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 3g86_1_A DATA FIRST_RESID 1 DATA SEQUENCE HMSYTWTGAL 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 AASRLDLSGW 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 H HA 0.000 nan 4.556 nan 0.000 0.296 1 H C 0.000 175.310 175.328 -0.030 0.000 0.993 1 H CA 0.000 56.033 56.048 -0.024 0.000 1.023 1 H CB 0.000 29.755 29.762 -0.012 0.000 1.292 2 M N 1.288 120.892 119.600 0.007 0.000 2.216 2 M HA 0.144 4.565 4.480 -0.099 0.000 0.356 2 M C 1.894 178.117 176.300 -0.128 0.000 1.205 2 M CA 0.083 55.366 55.300 -0.028 0.000 1.122 2 M CB 1.274 33.856 32.600 -0.029 0.000 1.571 2 M HN 0.304 nan 8.290 nan 0.000 0.464 3 S N 2.748 118.315 115.700 -0.221 0.000 2.370 3 S HA -0.117 4.294 4.470 -0.099 0.000 0.226 3 S C 0.154 174.328 174.600 -0.709 0.000 1.033 3 S CA 1.116 59.052 58.200 -0.441 0.000 1.011 3 S CB -0.268 62.614 63.200 -0.531 0.000 0.852 3 S HN 0.645 nan 8.310 nan 0.000 0.457 4 Y N 0.885 121.025 120.300 -0.267 0.000 2.524 4 Y HA 0.563 5.054 4.550 -0.099 0.000 0.347 4 Y C 0.071 175.648 175.900 -0.538 0.000 1.005 4 Y CA -0.884 56.913 58.100 -0.504 0.000 1.025 4 Y CB 2.010 39.972 38.460 -0.830 0.000 1.275 4 Y HN 0.153 nan 8.280 nan 0.000 0.460 5 T N -2.223 112.064 114.554 -0.446 0.000 2.885 5 T HA 0.711 5.002 4.350 -0.099 0.000 0.285 5 T C -1.240 173.133 174.700 -0.545 0.000 1.019 5 T CA -0.800 61.080 62.100 -0.367 0.000 1.010 5 T CB 1.209 69.999 68.868 -0.131 0.000 1.022 5 T HN 0.553 nan 8.240 nan 0.000 0.466 6 W N 0.631 121.986 121.300 0.092 0.000 2.761 6 W HA 0.481 5.081 4.660 -0.100 0.000 0.340 6 W C 1.409 177.957 176.519 0.048 0.000 1.072 6 W CA -0.750 56.634 57.345 0.065 0.000 1.215 6 W CB 2.073 31.555 29.460 0.037 0.000 1.420 6 W HN 0.913 nan 8.180 nan 0.000 0.519 7 T N -2.455 112.276 114.554 0.295 0.000 3.031 7 T HA 0.315 4.605 4.350 -0.099 0.000 0.254 7 T C 1.440 176.225 174.700 0.141 0.000 1.060 7 T CA 1.029 63.231 62.100 0.170 0.000 1.135 7 T CB -0.004 68.943 68.868 0.132 0.000 0.896 7 T HN 1.220 nan 8.240 nan 0.000 0.472 8 G N 1.239 110.130 108.800 0.152 0.000 2.255 8 G HA2 0.080 3.980 3.960 -0.099 0.000 0.196 8 G HA3 0.080 3.980 3.960 -0.099 0.000 0.196 8 G C 0.341 175.268 174.900 0.044 0.000 0.998 8 G CA -0.133 45.013 45.100 0.076 0.000 0.656 8 G HN 1.062 nan 8.290 nan 0.000 0.490 9 A N 1.039 123.899 122.820 0.066 0.000 2.498 9 A HA 0.628 4.888 4.320 -0.099 0.000 0.239 9 A C 0.759 178.354 177.584 0.018 0.000 1.068 9 A CA 0.234 52.297 52.037 0.044 0.000 0.766 9 A CB 0.196 19.231 19.000 0.058 0.000 1.003 9 A HN 0.809 nan 8.150 nan 0.000 0.497 10 L N 2.060 123.281 121.223 -0.003 0.000 2.395 10 L HA 0.286 4.567 4.340 -0.099 0.000 0.269 10 L C -0.032 176.826 176.870 -0.020 0.000 1.133 10 L CA -0.346 54.475 54.840 -0.031 0.000 0.812 10 L CB 0.882 42.925 42.059 -0.027 0.000 1.125 10 L HN 0.574 nan 8.230 nan 0.000 0.452 11 I N 1.739 122.281 120.570 -0.046 0.000 2.452 11 I HA 0.085 4.195 4.170 -0.099 0.000 0.287 11 I C 0.497 176.610 176.117 -0.007 0.000 1.079 11 I CA 0.153 61.440 61.300 -0.023 0.000 1.387 11 I CB 0.939 38.911 38.000 -0.046 0.000 1.404 11 I HN 0.628 nan 8.210 nan 0.000 0.522 12 T N 4.770 119.331 114.554 0.010 0.000 2.885 12 T HA 0.601 4.892 4.350 -0.099 0.000 0.285 12 T C -2.606 172.111 174.700 0.028 0.000 1.019 12 T CA -2.222 59.887 62.100 0.015 0.000 1.010 12 T CB 1.855 70.731 68.868 0.014 0.000 1.022 12 T HN 0.217 nan 8.240 nan 0.000 0.466 13 P HA 0.250 nan 4.420 nan 0.000 0.276 13 P C 0.902 178.226 177.300 0.040 0.000 1.244 13 P CA -0.772 62.352 63.100 0.040 0.000 0.801 13 P CB 0.612 32.336 31.700 0.040 0.000 1.006 14 C N -0.406 118.923 119.300 0.047 0.000 2.791 14 C HA 0.767 5.167 4.460 -0.099 0.000 0.270 14 C C 0.745 175.757 174.990 0.037 0.000 1.257 14 C CA 0.059 59.102 59.018 0.042 0.000 1.699 14 C CB -1.290 26.482 27.740 0.053 0.000 1.904 14 C HN 0.695 nan 8.230 nan 0.000 0.603 15 A N 0.020 122.865 122.820 0.041 0.000 2.511 15 A HA 0.775 5.035 4.320 -0.099 0.000 0.293 15 A C -0.515 177.098 177.584 0.048 0.000 1.098 15 A CA -0.021 52.041 52.037 0.041 0.000 0.643 15 A CB -0.311 18.715 19.000 0.044 0.000 1.302 15 A HN 1.383 nan 8.150 nan 0.000 0.446 16 A N -0.031 122.820 122.820 0.051 0.000 2.498 16 A HA 0.533 4.794 4.320 -0.099 0.000 0.239 16 A C -0.044 177.588 177.584 0.080 0.000 1.068 16 A CA 0.398 52.471 52.037 0.060 0.000 0.766 16 A CB -0.225 18.809 19.000 0.057 0.000 1.003 16 A HN 0.593 nan 8.150 nan 0.000 0.497 17 E N 1.473 121.725 120.200 0.088 0.000 2.191 17 E HA 0.295 4.586 4.350 -0.099 0.000 0.263 17 E C -1.065 175.624 176.600 0.149 0.000 0.881 17 E CA -0.383 56.085 56.400 0.113 0.000 0.757 17 E CB 1.624 31.379 29.700 0.091 0.000 1.147 17 E HN 0.751 nan 8.360 nan 0.000 0.414 18 E N 1.228 121.563 120.200 0.224 0.000 2.227 18 E HA 0.122 4.412 4.350 -0.099 0.000 0.282 18 E C 0.366 177.201 176.600 0.391 0.000 1.015 18 E CA -0.185 56.387 56.400 0.287 0.000 0.823 18 E CB 1.333 31.230 29.700 0.329 0.000 1.081 18 E HN 0.522 nan 8.360 nan 0.000 0.396 19 S N 2.477 118.371 115.700 0.323 0.000 2.514 19 S HA 0.076 4.487 4.470 -0.099 0.000 0.223 19 S C 0.503 175.366 174.600 0.438 0.000 1.046 19 S CA -0.153 58.257 58.200 0.350 0.000 0.914 19 S CB 0.185 63.523 63.200 0.231 0.000 0.807 19 S HN 0.217 nan 8.310 nan 0.000 0.497 20 K N 1.419 122.011 120.400 0.320 0.000 2.143 20 K HA 0.444 4.705 4.320 -0.099 0.000 0.272 20 K C -0.850 175.815 176.600 0.108 0.000 1.001 20 K CA -0.795 55.633 56.287 0.235 0.000 0.915 20 K CB 1.018 33.589 32.500 0.118 0.000 1.047 20 K HN 0.128 nan 8.250 nan 0.000 0.458 21 L N 5.144 126.427 121.223 0.100 0.000 2.660 21 L HA 0.034 4.315 4.340 -0.099 0.000 0.272 21 L C -2.304 174.326 176.870 -0.399 0.000 1.194 21 L CA -0.909 53.803 54.840 -0.213 0.000 0.945 21 L CB -0.350 41.718 42.059 0.015 0.000 1.212 21 L HN 0.458 nan 8.230 nan 0.000 0.490 22 P HA 0.200 nan 4.420 nan 0.000 0.271 22 P C -0.923 176.153 177.300 -0.374 0.000 1.216 22 P CA -0.106 62.710 63.100 -0.473 0.000 0.771 22 P CB 0.552 31.916 31.700 -0.559 0.000 0.864 23 I N 3.461 123.865 120.570 -0.276 0.000 2.404 23 I HA 0.366 4.477 4.170 -0.099 0.000 0.293 23 I C 0.609 176.624 176.117 -0.169 0.000 0.992 23 I CA -0.646 60.493 61.300 -0.267 0.000 1.149 23 I CB 1.192 39.029 38.000 -0.271 0.000 1.315 23 I HN 0.475 nan 8.210 nan 0.000 0.446 24 N N 4.446 123.063 118.700 -0.138 0.000 3.379 24 N HA 0.461 5.142 4.740 -0.099 0.000 0.350 24 N C 0.382 175.858 175.510 -0.057 0.000 1.553 24 N CA -0.369 52.631 53.050 -0.083 0.000 0.712 24 N CB 0.563 39.008 38.487 -0.070 0.000 1.880 24 N HN 0.366 nan 8.380 nan 0.000 0.648 25 A N -0.579 122.219 122.820 -0.038 0.000 2.119 25 A HA 0.176 4.437 4.320 -0.099 0.000 0.217 25 A C 1.842 179.415 177.584 -0.018 0.000 1.153 25 A CA 0.700 52.722 52.037 -0.024 0.000 0.692 25 A CB -0.875 18.112 19.000 -0.021 0.000 0.799 25 A HN 0.531 nan 8.150 nan 0.000 0.458 26 L N -1.101 120.109 121.223 -0.021 0.000 2.446 26 L HA -0.008 4.273 4.340 -0.099 0.000 0.219 26 L C 2.527 179.426 176.870 0.047 0.000 1.116 26 L CA 0.475 55.317 54.840 0.002 0.000 0.844 26 L CB -0.246 41.794 42.059 -0.030 0.000 0.970 26 L HN 0.253 nan 8.230 nan 0.000 0.457 27 S N 0.739 116.441 115.700 0.004 0.000 2.365 27 S HA -0.202 4.209 4.470 -0.099 0.000 0.221 27 S C 1.711 176.357 174.600 0.078 0.000 1.037 27 S CA 1.816 60.016 58.200 -0.001 0.000 1.060 27 S CB -0.337 62.780 63.200 -0.137 0.000 0.974 27 S HN 0.460 nan 8.310 nan 0.000 0.427 28 N N 1.392 120.153 118.700 0.103 0.000 2.272 28 N HA -0.076 4.605 4.740 -0.099 0.000 0.185 28 N C 1.891 177.425 175.510 0.040 0.000 1.014 28 N CA 1.273 54.391 53.050 0.113 0.000 0.870 28 N CB -0.573 37.963 38.487 0.081 0.000 0.975 28 N HN 0.590 nan 8.380 nan 0.000 0.433 29 S N -0.460 115.260 115.700 0.033 0.000 2.447 29 S HA -0.048 4.362 4.470 -0.099 0.000 0.233 29 S C 1.777 176.405 174.600 0.046 0.000 1.006 29 S CA 0.427 58.626 58.200 -0.002 0.000 0.957 29 S CB -0.174 63.033 63.200 0.012 0.000 0.773 29 S HN 0.204 nan 8.310 nan 0.000 0.507 30 L N 0.134 121.398 121.223 0.070 0.000 2.189 30 L HA 0.584 4.864 4.340 -0.099 0.000 0.199 30 L C 0.259 177.181 176.870 0.087 0.000 1.074 30 L CA 1.010 55.880 54.840 0.049 0.000 0.783 30 L CB 0.022 41.917 42.059 -0.273 0.000 0.955 30 L HN 0.546 nan 8.230 nan 0.000 0.460 31 L N -1.270 119.990 121.223 0.063 0.000 2.493 31 L HA 0.375 4.655 4.340 -0.099 0.000 0.265 31 L C 0.403 177.294 176.870 0.035 0.000 0.954 31 L CA -0.409 54.460 54.840 0.047 0.000 0.844 31 L CB 1.575 43.692 42.059 0.097 0.000 1.302 31 L HN 0.003 nan 8.230 nan 0.000 0.405 32 R N 1.209 121.602 120.500 -0.178 0.000 2.175 32 R HA 0.160 4.441 4.340 -0.099 0.000 0.202 32 R C -0.072 175.926 176.300 -0.503 0.000 1.018 32 R CA 0.300 56.187 56.100 -0.357 0.000 1.029 32 R CB 0.119 30.205 30.300 -0.357 0.000 0.959 32 R HN 0.642 nan 8.270 nan 0.000 0.480 33 H N 0.612 119.581 119.070 -0.167 0.000 2.923 33 H HA 0.108 4.605 4.556 -0.099 0.000 0.251 33 H C 0.377 175.701 175.328 -0.006 0.000 1.741 33 H CA -0.289 55.687 56.048 -0.120 0.000 1.387 33 H CB 0.055 29.799 29.762 -0.030 0.000 1.740 33 H HN 0.323 nan 8.280 nan 0.000 0.544 34 H N 0.736 119.895 119.070 0.149 0.000 2.457 34 H HA -0.148 4.349 4.556 -0.099 0.000 0.294 34 H C 1.812 177.218 175.328 0.130 0.000 1.064 34 H CA 0.898 57.013 56.048 0.111 0.000 1.330 34 H CB 0.341 30.144 29.762 0.068 0.000 1.395 34 H HN 0.623 nan 8.280 nan 0.000 0.541 35 N N 0.718 119.549 118.700 0.219 0.000 2.512 35 N HA -0.110 4.571 4.740 -0.099 0.000 0.183 35 N C 1.319 176.935 175.510 0.176 0.000 1.073 35 N CA 0.685 53.837 53.050 0.170 0.000 0.911 35 N CB -0.167 38.383 38.487 0.105 0.000 0.964 35 N HN 0.273 nan 8.380 nan 0.000 0.447 36 M N 0.209 119.924 119.600 0.191 0.000 2.394 36 M HA 0.116 4.536 4.480 -0.099 0.000 0.264 36 M C 0.006 176.473 176.300 0.279 0.000 1.073 36 M CA 0.316 55.736 55.300 0.201 0.000 1.111 36 M CB -0.227 32.481 32.600 0.180 0.000 1.401 36 M HN -0.067 nan 8.290 nan 0.000 0.448 37 V N 0.859 120.951 119.914 0.296 0.000 2.483 37 V HA 0.408 4.468 4.120 -0.099 0.000 0.295 37 V C -0.685 175.664 176.094 0.426 0.000 1.035 37 V CA -0.830 61.655 62.300 0.309 0.000 0.896 37 V CB 1.319 33.300 31.823 0.264 0.000 0.986 37 V HN 0.394 nan 8.190 nan 0.000 0.447 38 Y N 2.136 122.589 120.300 0.255 0.000 2.638 38 Y HA 0.915 5.407 4.550 -0.098 0.000 0.335 38 Y C -0.509 175.468 175.900 0.128 0.000 1.155 38 Y CA -1.384 56.875 58.100 0.265 0.000 1.046 38 Y CB 1.391 39.967 38.460 0.194 0.000 1.303 38 Y HN 0.736 nan 8.280 nan 0.000 0.460 39 A N 1.243 124.118 122.820 0.091 0.000 2.340 39 A HA 0.721 4.982 4.320 -0.099 0.000 0.331 39 A C -0.080 177.602 177.584 0.163 0.000 1.140 39 A CA -0.335 51.567 52.037 -0.225 0.000 0.801 39 A CB 0.632 19.241 19.000 -0.651 0.000 1.234 39 A HN 1.137 nan 8.150 nan 0.000 0.469 40 T N -0.382 114.255 114.554 0.137 0.000 2.868 40 T HA 0.612 4.903 4.350 -0.099 0.000 0.292 40 T C 0.331 175.098 174.700 0.112 0.000 1.028 40 T CA 0.383 62.613 62.100 0.215 0.000 1.059 40 T CB 0.896 69.907 68.868 0.238 0.000 0.991 40 T HN 1.557 nan 8.240 nan 0.000 0.531 41 T N -2.223 112.396 114.554 0.108 0.000 2.812 41 T HA 0.462 4.752 4.350 -0.099 0.000 0.294 41 T C 1.324 176.057 174.700 0.055 0.000 1.159 41 T CA -0.232 61.914 62.100 0.076 0.000 1.008 41 T CB 1.127 70.047 68.868 0.085 0.000 1.289 41 T HN 0.744 nan 8.240 nan 0.000 0.514 42 S N 0.213 115.938 115.700 0.042 0.000 2.465 42 S HA -0.129 4.281 4.470 -0.099 0.000 0.241 42 S C 1.795 176.399 174.600 0.007 0.000 1.000 42 S CA 0.162 58.374 58.200 0.021 0.000 0.964 42 S CB -0.582 62.630 63.200 0.020 0.000 0.763 42 S HN 0.641 nan 8.310 nan 0.000 0.512 43 R N 2.044 122.555 120.500 0.018 0.000 2.152 43 R HA 0.007 4.287 4.340 -0.099 0.000 0.232 43 R C 2.275 178.571 176.300 -0.007 0.000 1.117 43 R CA 1.430 57.534 56.100 0.007 0.000 0.981 43 R CB -1.259 29.053 30.300 0.019 0.000 0.870 43 R HN 0.766 nan 8.270 nan 0.000 0.451 44 S N -0.635 115.065 115.700 -0.000 0.000 2.556 44 S HA 0.266 4.677 4.470 -0.099 0.000 0.216 44 S C 1.824 176.402 174.600 -0.037 0.000 0.970 44 S CA 0.244 58.436 58.200 -0.013 0.000 0.912 44 S CB 0.528 63.734 63.200 0.010 0.000 0.790 44 S HN 0.235 nan 8.310 nan 0.000 0.504 45 A N 2.150 124.941 122.820 -0.049 0.000 1.940 45 A HA 0.146 4.407 4.320 -0.099 0.000 0.219 45 A C 2.279 179.766 177.584 -0.161 0.000 1.176 45 A CA 1.596 53.581 52.037 -0.088 0.000 0.631 45 A CB -1.683 17.264 19.000 -0.087 0.000 0.814 45 A HN 0.651 nan 8.150 nan 0.000 0.446 46 G N 0.037 108.740 108.800 -0.161 0.000 2.442 46 G HA2 -0.188 3.712 3.960 -0.099 0.000 0.219 46 G HA3 -0.188 3.712 3.960 -0.099 0.000 0.219 46 G C 1.487 176.284 174.900 -0.171 0.000 1.141 46 G CA 1.080 46.056 45.100 -0.207 0.000 0.763 46 G HN 0.463 nan 8.290 nan 0.000 0.554 47 L N -0.215 120.946 121.223 -0.105 0.000 2.093 47 L HA -0.009 4.272 4.340 -0.099 0.000 0.208 47 L C 2.857 179.692 176.870 -0.059 0.000 1.085 47 L CA 1.363 56.162 54.840 -0.068 0.000 0.755 47 L CB -0.556 41.477 42.059 -0.042 0.000 0.904 47 L HN 0.171 nan 8.230 nan 0.000 0.435 48 R N 0.792 121.251 120.500 -0.069 0.000 2.075 48 R HA -0.138 4.143 4.340 -0.099 0.000 0.232 48 R C 2.270 178.522 176.300 -0.079 0.000 1.126 48 R CA 1.437 57.510 56.100 -0.045 0.000 0.963 48 R CB -0.383 29.896 30.300 -0.035 0.000 0.858 48 R HN 0.376 nan 8.270 nan 0.000 0.435 49 Q N 0.180 119.848 119.800 -0.220 0.000 2.077 49 Q HA -0.242 4.039 4.340 -0.099 0.000 0.206 49 Q C 2.010 177.945 176.000 -0.108 0.000 0.989 49 Q CA 2.247 57.826 55.803 -0.374 0.000 0.853 49 Q CB -0.272 27.901 28.738 -0.941 0.000 0.907 49 Q HN 0.328 nan 8.270 nan 0.000 0.418 50 K N 1.101 121.444 120.400 -0.094 0.000 2.063 50 K HA -0.244 4.017 4.320 -0.099 0.000 0.208 50 K C 2.036 178.708 176.600 0.119 0.000 1.048 50 K CA 1.605 57.909 56.287 0.029 0.000 0.928 50 K CB -0.011 32.488 32.500 -0.002 0.000 0.713 50 K HN -0.085 nan 8.250 nan 0.000 0.442 51 K N 0.524 120.983 120.400 0.099 0.000 2.057 51 K HA -0.100 4.161 4.320 -0.099 0.000 0.207 51 K C 1.746 178.519 176.600 0.287 0.000 1.049 51 K CA 1.524 57.909 56.287 0.162 0.000 0.931 51 K CB 0.051 32.617 32.500 0.109 0.000 0.714 51 K HN 0.220 nan 8.250 nan 0.000 0.440 52 V N -1.784 118.267 119.914 0.228 0.000 3.623 52 V HA 0.147 4.207 4.120 -0.099 0.000 0.271 52 V C -0.004 176.169 176.094 0.132 0.000 1.248 52 V CA 0.280 62.721 62.300 0.236 0.000 1.156 52 V CB -0.054 31.885 31.823 0.195 0.000 0.870 52 V HN 0.036 nan 8.190 nan 0.000 0.453 53 T N 4.374 119.069 114.554 0.235 0.000 2.801 53 T HA 0.719 5.010 4.350 -0.099 0.000 0.306 53 T C -0.764 174.067 174.700 0.217 0.000 1.020 53 T CA -0.069 62.169 62.100 0.231 0.000 0.948 53 T CB 0.165 69.303 68.868 0.450 0.000 0.962 53 T HN 0.602 nan 8.240 nan 0.000 0.465 54 F N -0.464 119.594 119.950 0.179 0.000 2.713 54 F HA 0.663 5.130 4.527 -0.100 0.000 0.311 54 F C -0.938 174.913 175.800 0.085 0.000 1.141 54 F CA -1.710 56.359 58.000 0.116 0.000 0.939 54 F CB 0.670 39.727 39.000 0.095 0.000 1.325 54 F HN 0.100 nan 8.300 nan 0.000 0.453 55 D N 1.055 121.662 120.400 0.344 0.000 2.351 55 D HA 0.380 4.960 4.640 -0.099 0.000 0.251 55 D C -0.749 175.721 176.300 0.285 0.000 1.137 55 D CA 0.024 54.163 54.000 0.232 0.000 0.879 55 D CB 0.841 41.741 40.800 0.166 0.000 1.181 55 D HN 0.525 nan 8.370 nan 0.000 0.448 56 R N 2.351 122.974 120.500 0.205 0.000 2.393 56 R HA 0.549 4.830 4.340 -0.099 0.000 0.310 56 R C -0.837 175.484 176.300 0.035 0.000 0.968 56 R CA -0.688 55.499 56.100 0.146 0.000 0.867 56 R CB 1.046 31.409 30.300 0.104 0.000 1.124 56 R HN 0.251 nan 8.270 nan 0.000 0.450 57 L N 1.876 123.102 121.223 0.004 0.000 2.346 57 L HA 0.507 4.788 4.340 -0.099 0.000 0.276 57 L C -0.649 176.177 176.870 -0.073 0.000 1.006 57 L CA -0.256 54.552 54.840 -0.055 0.000 0.817 57 L CB 1.856 43.901 42.059 -0.024 0.000 1.272 57 L HN 0.562 nan 8.230 nan 0.000 0.421 58 Q N 1.862 121.594 119.800 -0.113 0.000 2.274 58 Q HA 0.674 4.955 4.340 -0.099 0.000 0.268 58 Q C -1.904 174.032 176.000 -0.107 0.000 1.015 58 Q CA -0.416 55.323 55.803 -0.106 0.000 0.775 58 Q CB 2.338 30.994 28.738 -0.137 0.000 1.256 58 Q HN 0.444 nan 8.270 nan 0.000 0.442 59 V N 5.564 125.430 119.914 -0.079 0.000 2.409 59 V HA 0.475 4.536 4.120 -0.099 0.000 0.291 59 V C -0.594 175.477 176.094 -0.038 0.000 1.020 59 V CA -0.577 61.681 62.300 -0.071 0.000 0.848 59 V CB 1.500 33.283 31.823 -0.066 0.000 0.990 59 V HN 0.703 nan 8.190 nan 0.000 0.430 60 L N 5.614 126.784 121.223 -0.088 0.000 2.325 60 L HA 0.617 4.898 4.340 -0.099 0.000 0.281 60 L C -0.374 176.494 176.870 -0.004 0.000 1.004 60 L CA -0.577 54.172 54.840 -0.151 0.000 0.823 60 L CB 1.782 43.572 42.059 -0.448 0.000 1.236 60 L HN 0.728 nan 8.230 nan 0.000 0.415 61 D N 0.445 120.920 120.400 0.126 0.000 2.588 61 D HA 0.152 4.733 4.640 -0.099 0.000 0.268 61 D C 0.273 176.649 176.300 0.127 0.000 1.176 61 D CA -0.582 53.486 54.000 0.113 0.000 1.080 61 D CB 0.929 41.803 40.800 0.123 0.000 1.186 61 D HN 0.311 nan 8.370 nan 0.000 0.619 62 D N -1.309 119.111 120.400 0.033 0.000 2.144 62 D HA -0.145 4.435 4.640 -0.099 0.000 0.200 62 D C 1.738 178.047 176.300 0.015 0.000 0.978 62 D CA 0.995 54.987 54.000 -0.013 0.000 0.833 62 D CB -0.067 40.670 40.800 -0.105 0.000 0.961 62 D HN 0.410 nan 8.370 nan 0.000 0.470 63 H N -0.091 119.039 119.070 0.100 0.000 2.353 63 H HA -0.180 4.317 4.556 -0.099 0.000 0.298 63 H C 2.012 177.378 175.328 0.062 0.000 1.103 63 H CA 1.061 57.161 56.048 0.087 0.000 1.293 63 H CB -0.663 29.174 29.762 0.126 0.000 1.372 63 H HN 0.354 nan 8.280 nan 0.000 0.501 64 Y N 1.704 122.047 120.300 0.072 0.000 2.145 64 Y HA -0.196 4.295 4.550 -0.099 0.000 0.286 64 Y C 2.664 178.513 175.900 -0.085 0.000 1.145 64 Y CA 1.551 59.569 58.100 -0.137 0.000 1.148 64 Y CB -0.048 38.236 38.460 -0.294 0.000 0.981 64 Y HN -0.045 nan 8.280 nan 0.000 0.507 65 R N -0.007 120.548 120.500 0.092 0.000 2.115 65 R HA -0.119 4.161 4.340 -0.099 0.000 0.226 65 R C 1.700 177.972 176.300 -0.047 0.000 1.100 65 R CA 1.322 57.425 56.100 0.004 0.000 0.980 65 R CB -0.240 30.105 30.300 0.075 0.000 0.875 65 R HN 0.396 nan 8.270 nan 0.000 0.445 66 D N 0.189 120.583 120.400 -0.010 0.000 2.084 66 D HA -0.126 4.455 4.640 -0.099 0.000 0.194 66 D C 1.992 178.271 176.300 -0.035 0.000 0.990 66 D CA 1.084 55.081 54.000 -0.005 0.000 0.826 66 D CB -0.313 40.512 40.800 0.041 0.000 0.971 66 D HN -0.044 nan 8.370 nan 0.000 0.453 67 V N 1.162 121.039 119.914 -0.063 0.000 2.287 67 V HA -0.235 3.825 4.120 -0.099 0.000 0.248 67 V C 2.507 178.525 176.094 -0.126 0.000 1.053 67 V CA 1.270 63.512 62.300 -0.097 0.000 1.027 67 V CB -0.561 31.169 31.823 -0.155 0.000 0.646 67 V HN 0.142 nan 8.190 nan 0.000 0.447 68 L N 0.490 121.572 121.223 -0.236 0.000 2.012 68 L HA -0.207 4.074 4.340 -0.099 0.000 0.210 68 L C 2.447 179.249 176.870 -0.114 0.000 1.073 68 L CA 2.393 57.097 54.840 -0.226 0.000 0.748 68 L CB -0.874 40.979 42.059 -0.345 0.000 0.891 68 L HN 0.299 nan 8.230 nan 0.000 0.431 69 K N -0.468 119.881 120.400 -0.084 0.000 2.074 69 K HA -0.245 4.016 4.320 -0.099 0.000 0.209 69 K C 1.942 178.524 176.600 -0.030 0.000 1.048 69 K CA 2.162 58.422 56.287 -0.045 0.000 0.926 69 K CB -0.146 32.336 32.500 -0.029 0.000 0.713 69 K HN 0.554 nan 8.250 nan 0.000 0.444 70 E N -0.028 120.159 120.200 -0.021 0.000 2.072 70 E HA -0.173 4.118 4.350 -0.099 0.000 0.191 70 E C 2.116 178.717 176.600 0.002 0.000 0.985 70 E CA 1.452 57.852 56.400 -0.001 0.000 0.801 70 E CB -0.085 29.625 29.700 0.017 0.000 0.750 70 E HN 0.365 nan 8.360 nan 0.000 0.452 71 M N 0.778 120.379 119.600 0.001 0.000 2.080 71 M HA -0.197 4.223 4.480 -0.099 0.000 0.260 71 M C 2.164 178.444 176.300 -0.034 0.000 1.068 71 M CA 1.573 56.868 55.300 -0.008 0.000 1.109 71 M CB -0.233 32.365 32.600 -0.004 0.000 1.342 71 M HN -0.053 nan 8.290 nan 0.000 0.405 72 K N 0.291 120.667 120.400 -0.040 0.000 2.097 72 K HA -0.084 4.177 4.320 -0.099 0.000 0.206 72 K C 2.128 178.713 176.600 -0.024 0.000 1.049 72 K CA 1.364 57.629 56.287 -0.036 0.000 0.933 72 K CB -0.275 32.201 32.500 -0.039 0.000 0.717 72 K HN 0.313 nan 8.250 nan 0.000 0.442 73 A N 1.856 124.665 122.820 -0.019 0.000 1.902 73 A HA -0.207 4.054 4.320 -0.099 0.000 0.217 73 A C 1.886 179.461 177.584 -0.015 0.000 1.181 73 A CA 1.564 53.593 52.037 -0.013 0.000 0.623 73 A CB -0.253 18.742 19.000 -0.008 0.000 0.818 73 A HN 0.193 nan 8.150 nan 0.000 0.443 74 K N -0.389 119.999 120.400 -0.020 0.000 2.057 74 K HA 0.031 4.292 4.320 -0.099 0.000 0.206 74 K C 2.286 178.865 176.600 -0.035 0.000 1.050 74 K CA 0.981 57.250 56.287 -0.029 0.000 0.935 74 K CB -0.322 32.154 32.500 -0.040 0.000 0.715 74 K HN 0.413 nan 8.250 nan 0.000 0.439 75 A N 1.069 123.868 122.820 -0.036 0.000 1.978 75 A HA -0.170 4.091 4.320 -0.099 0.000 0.220 75 A C 2.068 179.643 177.584 -0.014 0.000 1.170 75 A CA 1.840 53.860 52.037 -0.028 0.000 0.636 75 A CB -0.509 18.477 19.000 -0.023 0.000 0.810 75 A HN 0.176 nan 8.150 nan 0.000 0.448 76 S N -0.576 115.117 115.700 -0.012 0.000 2.507 76 S HA -0.082 4.328 4.470 -0.099 0.000 0.235 76 S C 1.913 176.509 174.600 -0.006 0.000 0.988 76 S CA 1.483 59.679 58.200 -0.006 0.000 0.944 76 S CB -0.423 62.773 63.200 -0.005 0.000 0.762 76 S HN 0.912 nan 8.310 nan 0.000 0.526 77 T N -0.898 113.649 114.554 -0.012 0.000 3.100 77 T HA 0.196 4.486 4.350 -0.099 0.000 0.253 77 T C 0.484 175.176 174.700 -0.015 0.000 1.118 77 T CA -0.094 61.999 62.100 -0.012 0.000 1.058 77 T CB -0.229 68.629 68.868 -0.016 0.000 0.953 77 T HN 0.008 nan 8.240 nan 0.000 0.515 78 V N 2.036 121.940 119.914 -0.016 0.000 2.498 78 V HA 0.399 4.460 4.120 -0.099 0.000 0.279 78 V C 0.108 176.197 176.094 -0.008 0.000 1.048 78 V CA -0.815 61.474 62.300 -0.019 0.000 0.967 78 V CB 1.266 33.072 31.823 -0.028 0.000 0.988 78 V HN 0.397 nan 8.190 nan 0.000 0.473 79 K N 3.637 124.032 120.400 -0.008 0.000 2.323 79 K HA 0.782 5.042 4.320 -0.099 0.000 0.259 79 K C -0.714 175.885 176.600 -0.002 0.000 0.947 79 K CA -0.419 55.868 56.287 0.000 0.000 0.819 79 K CB 1.620 34.121 32.500 0.003 0.000 1.109 79 K HN 0.828 nan 8.250 nan 0.000 0.429 80 A N 3.785 126.608 122.820 0.005 0.000 2.413 80 A HA 0.564 4.825 4.320 -0.099 0.000 0.307 80 A C -1.382 176.214 177.584 0.020 0.000 1.087 80 A CA -0.923 51.117 52.037 0.004 0.000 0.750 80 A CB 1.188 20.186 19.000 -0.004 0.000 1.296 80 A HN 0.832 nan 8.150 nan 0.000 0.423 81 K N 1.117 121.533 120.400 0.025 0.000 2.281 81 K HA 0.712 4.973 4.320 -0.099 0.000 0.242 81 K C -1.321 175.304 176.600 0.042 0.000 0.971 81 K CA -0.787 55.519 56.287 0.032 0.000 0.834 81 K CB 1.240 33.756 32.500 0.026 0.000 1.181 81 K HN 0.356 nan 8.250 nan 0.000 0.435 82 L N 2.278 123.523 121.223 0.036 0.000 2.416 82 L HA 0.162 4.442 4.340 -0.099 0.000 0.272 82 L C -0.365 176.495 176.870 -0.016 0.000 1.161 82 L CA -0.212 54.639 54.840 0.019 0.000 0.845 82 L CB 0.319 42.382 42.059 0.007 0.000 1.119 82 L HN 0.587 nan 8.230 nan 0.000 0.464 83 L N 2.884 124.087 121.223 -0.033 0.000 2.371 83 L HA 0.331 4.612 4.340 -0.099 0.000 0.272 83 L C 0.617 177.399 176.870 -0.147 0.000 1.124 83 L CA 0.326 55.128 54.840 -0.063 0.000 0.816 83 L CB 1.225 43.254 42.059 -0.050 0.000 1.129 83 L HN 0.833 nan 8.230 nan 0.000 0.448 84 S N 1.763 117.387 115.700 -0.126 0.000 2.600 84 S HA 0.191 4.602 4.470 -0.099 0.000 0.265 84 S C 1.328 175.816 174.600 -0.186 0.000 1.325 84 S CA -0.641 57.469 58.200 -0.151 0.000 1.002 84 S CB 0.845 63.986 63.200 -0.098 0.000 0.921 84 S HN 0.348 nan 8.310 nan 0.000 0.554 85 V N 2.221 122.011 119.914 -0.207 0.000 2.282 85 V HA -0.205 3.855 4.120 -0.099 0.000 0.249 85 V C 2.917 178.908 176.094 -0.172 0.000 1.057 85 V CA 2.370 64.528 62.300 -0.237 0.000 1.032 85 V CB -1.184 30.469 31.823 -0.283 0.000 0.645 85 V HN 1.025 nan 8.190 nan 0.000 0.447 86 E N 0.126 120.250 120.200 -0.126 0.000 2.107 86 E HA -0.249 4.042 4.350 -0.099 0.000 0.191 86 E C 1.921 178.458 176.600 -0.105 0.000 0.982 86 E CA 1.380 57.719 56.400 -0.101 0.000 0.809 86 E CB -0.400 29.257 29.700 -0.072 0.000 0.756 86 E HN 0.702 nan 8.360 nan 0.000 0.459 87 E N 1.307 121.443 120.200 -0.108 0.000 2.058 87 E HA -0.153 4.138 4.350 -0.099 0.000 0.194 87 E C 2.161 178.661 176.600 -0.167 0.000 0.997 87 E CA 1.515 57.844 56.400 -0.118 0.000 0.801 87 E CB -0.180 29.460 29.700 -0.101 0.000 0.746 87 E HN 0.419 nan 8.360 nan 0.000 0.450 88 A N 0.485 123.203 122.820 -0.171 0.000 1.930 88 A HA -0.188 4.072 4.320 -0.099 0.000 0.217 88 A C 2.397 179.880 177.584 -0.168 0.000 1.175 88 A CA 1.144 53.068 52.037 -0.190 0.000 0.627 88 A CB -0.803 18.100 19.000 -0.161 0.000 0.815 88 A HN 0.375 nan 8.150 nan 0.000 0.443 89 C N -0.397 118.819 119.300 -0.140 0.000 2.429 89 C HA -0.074 4.327 4.460 -0.099 0.000 0.277 89 C C 2.572 177.495 174.990 -0.111 0.000 1.262 89 C CA 1.305 60.255 59.018 -0.113 0.000 1.733 89 C CB -0.974 26.705 27.740 -0.101 0.000 2.010 89 C HN 0.579 nan 8.230 nan 0.000 0.483 90 K N 0.464 120.800 120.400 -0.108 0.000 2.442 90 K HA 0.018 4.278 4.320 -0.099 0.000 0.198 90 K C 1.344 177.889 176.600 -0.091 0.000 1.042 90 K CA 0.731 56.969 56.287 -0.081 0.000 0.958 90 K CB -0.153 32.311 32.500 -0.060 0.000 0.766 90 K HN 0.549 nan 8.250 nan 0.000 0.474 91 L N 0.800 121.918 121.223 -0.176 0.000 2.591 91 L HA 0.005 4.285 4.340 -0.099 0.000 0.228 91 L C 0.340 177.092 176.870 -0.197 0.000 1.133 91 L CA 0.242 54.932 54.840 -0.250 0.000 0.880 91 L CB 0.042 41.825 42.059 -0.459 0.000 1.033 91 L HN -0.039 nan 8.230 nan 0.000 0.450 92 T N 1.608 116.066 114.554 -0.160 0.000 2.780 92 T HA 0.228 4.518 4.350 -0.099 0.000 0.294 92 T C -2.330 172.209 174.700 -0.269 0.000 0.949 92 T CA -1.224 60.767 62.100 -0.181 0.000 1.074 92 T CB 1.081 69.865 68.868 -0.141 0.000 0.910 92 T HN -0.157 nan 8.240 nan 0.000 0.501 93 P HA 0.100 nan 4.420 nan 0.000 0.264 93 P C -1.902 175.080 177.300 -0.530 0.000 1.193 93 P CA -1.224 61.546 63.100 -0.550 0.000 0.763 93 P CB 0.172 31.501 31.700 -0.617 0.000 0.810 94 P HA -0.198 nan 4.420 nan 0.000 0.217 94 P C 0.867 178.101 177.300 -0.109 0.000 1.148 94 P CA 1.666 64.604 63.100 -0.269 0.000 0.828 94 P CB -0.385 31.175 31.700 -0.235 0.000 0.783 95 H N -3.563 115.392 119.070 -0.192 0.000 2.520 95 H HA 0.319 4.814 4.556 -0.100 0.000 0.284 95 H C 0.319 175.575 175.328 -0.120 0.000 1.037 95 H CA -0.235 55.738 56.048 -0.125 0.000 1.168 95 H CB -0.409 29.295 29.762 -0.097 0.000 1.497 95 H HN -0.087 nan 8.280 nan 0.000 0.547 96 S N 0.969 116.446 115.700 -0.372 0.000 2.572 96 S HA 0.393 4.803 4.470 -0.099 0.000 0.279 96 S C 0.588 175.084 174.600 -0.174 0.000 1.341 96 S CA -0.134 57.881 58.200 -0.309 0.000 1.043 96 S CB 0.139 63.172 63.200 -0.277 0.000 0.887 96 S HN 0.676 nan 8.310 nan 0.000 0.516 97 A N 4.519 127.239 122.820 -0.167 0.000 2.567 97 A HA 0.218 4.479 4.320 -0.099 0.000 0.240 97 A C 0.529 178.075 177.584 -0.063 0.000 1.053 97 A CA -0.065 51.917 52.037 -0.092 0.000 0.755 97 A CB -0.296 18.660 19.000 -0.074 0.000 0.978 97 A HN 0.860 nan 8.150 nan 0.000 0.507 98 K N 2.454 122.814 120.400 -0.067 0.000 2.319 98 K HA 0.322 4.582 4.320 -0.099 0.000 0.265 98 K C 0.386 176.887 176.600 -0.165 0.000 1.000 98 K CA 0.015 56.231 56.287 -0.118 0.000 0.943 98 K CB 0.405 32.843 32.500 -0.103 0.000 0.950 98 K HN 0.414 nan 8.250 nan 0.000 0.485 99 S N 0.453 115.940 115.700 -0.355 0.000 2.579 99 S HA 0.031 4.441 4.470 -0.099 0.000 0.275 99 S C 0.613 175.015 174.600 -0.331 0.000 1.345 99 S CA -0.478 57.474 58.200 -0.413 0.000 1.031 99 S CB 0.557 63.132 63.200 -1.040 0.000 0.892 99 S HN 0.687 nan 8.310 nan 0.000 0.529 100 K N 2.160 122.354 120.400 -0.342 0.000 2.439 100 K HA 0.036 4.296 4.320 -0.099 0.000 0.197 100 K C 0.001 176.211 176.600 -0.650 0.000 1.041 100 K CA 0.934 56.913 56.287 -0.514 0.000 0.970 100 K CB -0.068 32.034 32.500 -0.663 0.000 0.773 100 K HN 0.584 nan 8.250 nan 0.000 0.479 101 F N 0.725 120.520 119.950 -0.259 0.000 2.898 101 F HA 0.250 4.718 4.527 -0.099 0.000 0.290 101 F C 0.911 176.652 175.800 -0.099 0.000 1.195 101 F CA -0.505 57.361 58.000 -0.224 0.000 1.387 101 F CB 0.360 39.078 39.000 -0.469 0.000 0.976 101 F HN 0.019 nan 8.300 nan 0.000 0.510 102 G N 1.177 109.959 108.800 -0.029 0.000 2.324 102 G HA2 -0.271 3.630 3.960 -0.099 0.000 0.292 102 G HA3 -0.271 3.630 3.960 -0.099 0.000 0.292 102 G C -0.557 174.446 174.900 0.172 0.000 1.079 102 G CA 0.306 45.433 45.100 0.045 0.000 1.026 102 G HN 0.678 nan 8.290 nan 0.000 0.506 103 Y N -3.016 117.281 120.300 -0.004 0.000 2.662 103 Y HA 0.711 5.201 4.550 -0.100 0.000 0.334 103 Y C 0.258 176.160 175.900 0.003 0.000 1.185 103 Y CA -0.964 57.138 58.100 0.003 0.000 1.074 103 Y CB 0.385 38.853 38.460 0.014 0.000 1.330 103 Y HN 0.804 nan 8.280 nan 0.000 0.458 104 G N -0.028 108.843 108.800 0.118 0.000 3.013 104 G HA2 0.566 4.467 3.960 -0.099 0.000 0.278 104 G HA3 0.566 4.467 3.960 -0.099 0.000 0.278 104 G C 0.187 175.130 174.900 0.071 0.000 1.353 104 G CA -0.779 44.328 45.100 0.012 0.000 1.043 104 G HN 1.275 nan 8.290 nan 0.000 0.523 105 A N -0.491 122.325 122.820 -0.006 0.000 1.972 105 A HA 0.003 4.264 4.320 -0.099 0.000 0.219 105 A C 2.134 179.698 177.584 -0.034 0.000 1.169 105 A CA 1.935 53.952 52.037 -0.034 0.000 0.635 105 A CB -0.335 18.601 19.000 -0.107 0.000 0.810 105 A HN 0.566 nan 8.150 nan 0.000 0.446 106 K N -0.231 120.155 120.400 -0.024 0.000 2.155 106 K HA -0.062 4.199 4.320 -0.099 0.000 0.203 106 K C 1.242 177.840 176.600 -0.002 0.000 1.052 106 K CA 1.164 57.434 56.287 -0.028 0.000 0.948 106 K CB -0.060 32.425 32.500 -0.024 0.000 0.728 106 K HN 0.423 nan 8.250 nan 0.000 0.448 107 D N 0.446 120.869 120.400 0.039 0.000 2.144 107 D HA -0.121 4.460 4.640 -0.099 0.000 0.200 107 D C 1.939 178.250 176.300 0.019 0.000 0.978 107 D CA 0.917 54.944 54.000 0.045 0.000 0.833 107 D CB -0.120 40.746 40.800 0.109 0.000 0.961 107 D HN -0.067 nan 8.370 nan 0.000 0.470 108 V N 1.346 121.293 119.914 0.055 0.000 2.295 108 V HA -0.231 3.830 4.120 -0.099 0.000 0.246 108 V C 2.465 178.537 176.094 -0.036 0.000 1.049 108 V CA 1.626 63.934 62.300 0.013 0.000 1.024 108 V CB -0.313 31.553 31.823 0.071 0.000 0.648 108 V HN 0.120 nan 8.190 nan 0.000 0.447 109 R N 0.279 120.753 120.500 -0.043 0.000 2.148 109 R HA -0.067 4.214 4.340 -0.099 0.000 0.227 109 R C 1.687 177.959 176.300 -0.046 0.000 1.103 109 R CA 1.190 57.253 56.100 -0.060 0.000 0.983 109 R CB -0.291 29.959 30.300 -0.084 0.000 0.874 109 R HN 0.508 nan 8.270 nan 0.000 0.451 110 N N 0.829 119.508 118.700 -0.036 0.000 2.398 110 N HA 0.069 4.749 4.740 -0.099 0.000 0.188 110 N C 0.200 175.689 175.510 -0.035 0.000 1.122 110 N CA 0.300 53.332 53.050 -0.030 0.000 0.866 110 N CB 0.295 38.769 38.487 -0.021 0.000 0.970 110 N HN 0.130 nan 8.380 nan 0.000 0.462 111 L N 0.668 121.863 121.223 -0.047 0.000 3.717 111 L HA -0.231 4.049 4.340 -0.099 0.000 0.414 111 L C 0.406 177.244 176.870 -0.054 0.000 1.228 111 L CA 0.001 54.806 54.840 -0.058 0.000 0.918 111 L CB -2.670 39.359 42.059 -0.050 0.000 1.865 111 L HN 0.161 nan 8.230 nan 0.000 0.922 112 S N -0.553 115.115 115.700 -0.053 0.000 2.576 112 S HA 0.238 4.649 4.470 -0.099 0.000 0.272 112 S C 1.506 176.065 174.600 -0.069 0.000 1.352 112 S CA 0.032 58.204 58.200 -0.047 0.000 1.021 112 S CB 1.642 64.822 63.200 -0.033 0.000 0.887 112 S HN 0.451 nan 8.310 nan 0.000 0.542 113 S N 2.153 117.824 115.700 -0.049 0.000 2.368 113 S HA -0.103 4.308 4.470 -0.099 0.000 0.224 113 S C 1.731 176.289 174.600 -0.069 0.000 1.029 113 S CA 0.873 59.046 58.200 -0.044 0.000 0.988 113 S CB -0.559 62.628 63.200 -0.021 0.000 0.838 113 S HN 0.798 nan 8.310 nan 0.000 0.462 114 K N 1.564 121.916 120.400 -0.081 0.000 2.097 114 K HA 0.061 4.321 4.320 -0.099 0.000 0.205 114 K C 2.361 178.776 176.600 -0.308 0.000 1.050 114 K CA 1.010 57.235 56.287 -0.103 0.000 0.938 114 K CB -0.511 31.971 32.500 -0.032 0.000 0.718 114 K HN 0.433 nan 8.250 nan 0.000 0.442 115 A N 0.742 123.277 122.820 -0.475 0.000 1.845 115 A HA -0.122 4.139 4.320 -0.099 0.000 0.215 115 A C 2.255 179.542 177.584 -0.496 0.000 1.195 115 A CA 1.637 53.119 52.037 -0.925 0.000 0.616 115 A CB -0.767 17.909 19.000 -0.540 0.000 0.832 115 A HN 0.131 nan 8.150 nan 0.000 0.443 116 V N 1.056 120.809 119.914 -0.268 0.000 2.343 116 V HA -0.285 3.775 4.120 -0.099 0.000 0.247 116 V C 2.344 178.370 176.094 -0.113 0.000 1.051 116 V CA 2.212 64.393 62.300 -0.199 0.000 1.036 116 V CB -1.176 30.585 31.823 -0.103 0.000 0.654 116 V HN 0.546 nan 8.190 nan 0.000 0.451 117 N N -0.347 118.335 118.700 -0.031 0.000 2.036 117 N HA -0.222 4.459 4.740 -0.099 0.000 0.195 117 N C 1.876 177.406 175.510 0.033 0.000 1.037 117 N CA 1.962 55.039 53.050 0.046 0.000 0.855 117 N CB -0.686 37.813 38.487 0.020 0.000 1.033 117 N HN 0.665 nan 8.380 nan 0.000 0.423 118 H N 0.551 119.541 119.070 -0.134 0.000 2.321 118 H HA 0.000 4.497 4.556 -0.099 0.000 0.300 118 H C 2.131 177.418 175.328 -0.068 0.000 1.087 118 H CA 1.283 57.272 56.048 -0.098 0.000 1.319 118 H CB -0.108 29.620 29.762 -0.056 0.000 1.379 118 H HN 0.128 nan 8.280 nan 0.000 0.501 119 I N 0.383 120.841 120.570 -0.187 0.000 2.151 119 I HA -0.344 3.767 4.170 -0.099 0.000 0.243 119 I C 2.337 178.350 176.117 -0.173 0.000 1.080 119 I CA 1.815 62.988 61.300 -0.211 0.000 1.339 119 I CB -0.480 37.374 38.000 -0.243 0.000 1.039 119 I HN 0.370 nan 8.210 nan 0.000 0.409 120 H N -0.210 118.821 119.070 -0.066 0.000 2.421 120 H HA -0.143 4.354 4.556 -0.099 0.000 0.298 120 H C 2.498 177.833 175.328 0.012 0.000 1.087 120 H CA 1.585 57.628 56.048 -0.009 0.000 1.330 120 H CB 0.004 29.749 29.762 -0.030 0.000 1.388 120 H HN 0.420 nan 8.280 nan 0.000 0.526 121 S N -0.153 115.567 115.700 0.033 0.000 2.395 121 S HA -0.098 4.313 4.470 -0.099 0.000 0.225 121 S C 2.242 176.787 174.600 -0.092 0.000 1.027 121 S CA 0.914 59.094 58.200 -0.032 0.000 0.965 121 S CB -0.585 62.576 63.200 -0.065 0.000 0.812 121 S HN 0.151 nan 8.310 nan 0.000 0.482 122 V N 0.973 120.770 119.914 -0.194 0.000 2.343 122 V HA -0.138 3.923 4.120 -0.099 0.000 0.247 122 V C 2.256 178.338 176.094 -0.021 0.000 1.051 122 V CA 1.858 64.060 62.300 -0.164 0.000 1.036 122 V CB -1.071 30.613 31.823 -0.231 0.000 0.654 122 V HN 0.697 nan 8.190 nan 0.000 0.451 123 W N 1.386 122.620 121.300 -0.109 0.000 2.354 123 W HA -0.229 4.371 4.660 -0.099 0.000 0.315 123 W C 2.578 179.074 176.519 -0.038 0.000 1.206 123 W CA 2.342 59.653 57.345 -0.057 0.000 1.290 123 W CB -0.223 29.221 29.460 -0.026 0.000 1.152 123 W HN 0.234 nan 8.180 nan 0.000 0.489 124 K N 0.559 121.027 120.400 0.114 0.000 2.044 124 K HA -0.302 3.958 4.320 -0.099 0.000 0.210 124 K C 1.761 178.308 176.600 -0.088 0.000 1.049 124 K CA 2.450 58.745 56.287 0.013 0.000 0.927 124 K CB -0.684 31.848 32.500 0.052 0.000 0.713 124 K HN 0.028 nan 8.250 nan 0.000 0.443 125 D N 0.173 120.522 120.400 -0.086 0.000 2.117 125 D HA -0.151 4.430 4.640 -0.099 0.000 0.197 125 D C 2.014 178.225 176.300 -0.150 0.000 0.987 125 D CA 1.045 54.984 54.000 -0.102 0.000 0.829 125 D CB 0.018 40.764 40.800 -0.090 0.000 0.961 125 D HN 0.243 nan 8.370 nan 0.000 0.460 126 L N -0.048 121.043 121.223 -0.220 0.000 2.079 126 L HA -0.158 4.123 4.340 -0.099 0.000 0.210 126 L C 2.500 179.182 176.870 -0.313 0.000 1.081 126 L CA 0.697 55.362 54.840 -0.292 0.000 0.752 126 L CB -0.350 41.452 42.059 -0.429 0.000 0.896 126 L HN 0.243 nan 8.230 nan 0.000 0.433 127 L N -0.674 120.334 121.223 -0.359 0.000 2.093 127 L HA -0.167 4.114 4.340 -0.099 0.000 0.208 127 L C 2.465 179.243 176.870 -0.154 0.000 1.085 127 L CA 1.262 55.938 54.840 -0.273 0.000 0.755 127 L CB -0.447 41.460 42.059 -0.254 0.000 0.904 127 L HN 0.391 nan 8.230 nan 0.000 0.435 128 E N -0.956 119.170 120.200 -0.124 0.000 2.190 128 E HA -0.059 4.232 4.350 -0.099 0.000 0.191 128 E C 0.279 176.835 176.600 -0.073 0.000 0.978 128 E CA 0.264 56.617 56.400 -0.079 0.000 0.839 128 E CB 0.182 29.846 29.700 -0.060 0.000 0.787 128 E HN 0.210 nan 8.360 nan 0.000 0.473 129 D N 1.045 121.394 120.400 -0.085 0.000 2.425 129 D HA 0.059 4.639 4.640 -0.099 0.000 0.240 129 D C -0.063 176.189 176.300 -0.081 0.000 1.080 129 D CA -0.360 53.598 54.000 -0.070 0.000 0.836 129 D CB 1.451 42.214 40.800 -0.061 0.000 1.125 129 D HN -0.043 nan 8.370 nan 0.000 0.525 130 T N 0.425 114.940 114.554 -0.066 0.000 3.215 130 T HA 0.248 4.539 4.350 -0.099 0.000 0.271 130 T C 0.912 175.583 174.700 -0.047 0.000 1.012 130 T CA -0.173 61.888 62.100 -0.065 0.000 0.899 130 T CB 0.204 69.037 68.868 -0.058 0.000 1.089 130 T HN 0.146 nan 8.240 nan 0.000 0.552 131 V N 0.038 119.928 119.914 -0.040 0.000 3.251 131 V HA 0.202 4.263 4.120 -0.099 0.000 0.239 131 V C 0.858 176.943 176.094 -0.016 0.000 1.332 131 V CA 0.243 62.528 62.300 -0.024 0.000 1.224 131 V CB 0.453 32.264 31.823 -0.020 0.000 1.004 131 V HN 0.461 nan 8.190 nan 0.000 0.464 132 T N 4.076 118.618 114.554 -0.020 0.000 2.752 132 T HA 0.266 4.557 4.350 -0.099 0.000 0.295 132 T C -2.486 172.212 174.700 -0.003 0.000 0.923 132 T CA -0.780 61.317 62.100 -0.006 0.000 1.112 132 T CB 0.892 69.756 68.868 -0.008 0.000 0.884 132 T HN 0.146 nan 8.240 nan 0.000 0.525 133 P HA 0.118 nan 4.420 nan 0.000 0.264 133 P C -0.227 177.072 177.300 -0.003 0.000 1.183 133 P CA -0.031 63.083 63.100 0.023 0.000 0.763 133 P CB 0.323 32.084 31.700 0.101 0.000 0.807 134 I N 2.390 122.940 120.570 -0.034 0.000 2.396 134 I HA 0.128 4.239 4.170 -0.099 0.000 0.292 134 I C 0.951 177.045 176.117 -0.039 0.000 0.999 134 I CA -0.416 60.866 61.300 -0.030 0.000 1.310 134 I CB 0.744 38.715 38.000 -0.048 0.000 1.404 134 I HN 0.333 nan 8.210 nan 0.000 0.496 135 D N 4.432 124.824 120.400 -0.014 0.000 2.414 135 D HA 0.171 4.752 4.640 -0.099 0.000 0.242 135 D C -0.375 175.883 176.300 -0.069 0.000 1.129 135 D CA 0.193 54.172 54.000 -0.035 0.000 0.885 135 D CB 0.805 41.601 40.800 -0.005 0.000 1.198 135 D HN 0.597 nan 8.370 nan 0.000 0.437 136 T N -0.378 114.106 114.554 -0.117 0.000 2.893 136 T HA 0.554 4.844 4.350 -0.099 0.000 0.291 136 T C -0.240 174.300 174.700 -0.266 0.000 1.028 136 T CA -1.000 60.988 62.100 -0.187 0.000 0.995 136 T CB 1.490 70.273 68.868 -0.141 0.000 1.051 136 T HN 0.238 nan 8.240 nan 0.000 0.470 137 T N 2.647 116.883 114.554 -0.530 0.000 2.889 137 T HA 0.540 4.830 4.350 -0.099 0.000 0.291 137 T C -0.163 174.276 174.700 -0.434 0.000 0.995 137 T CA -0.571 61.196 62.100 -0.555 0.000 1.092 137 T CB 0.534 68.882 68.868 -0.867 0.000 0.954 137 T HN 0.724 nan 8.240 nan 0.000 0.506 138 I N 3.704 124.184 120.570 -0.150 0.000 2.433 138 I HA 0.538 4.649 4.170 -0.099 0.000 0.292 138 I C -0.938 175.221 176.117 0.070 0.000 1.001 138 I CA -0.839 60.465 61.300 0.006 0.000 1.119 138 I CB 0.720 38.766 38.000 0.076 0.000 1.289 138 I HN 0.453 nan 8.210 nan 0.000 0.438 139 M N 6.478 126.170 119.600 0.153 0.000 2.550 139 M HA 0.495 4.915 4.480 -0.099 0.000 0.292 139 M C -0.578 175.790 176.300 0.114 0.000 1.221 139 M CA -0.673 54.717 55.300 0.150 0.000 0.873 139 M CB 2.004 34.747 32.600 0.238 0.000 1.727 139 M HN 0.620 nan 8.290 nan 0.000 0.459 140 A N 2.408 125.274 122.820 0.076 0.000 2.366 140 A HA 0.422 4.682 4.320 -0.099 0.000 0.272 140 A C -0.162 177.462 177.584 0.066 0.000 1.135 140 A CA -0.329 51.744 52.037 0.061 0.000 0.804 140 A CB 0.121 19.145 19.000 0.040 0.000 1.064 140 A HN 0.775 nan 8.150 nan 0.000 0.499 141 K N 2.198 122.639 120.400 0.067 0.000 2.298 141 K HA 0.134 4.394 4.320 -0.099 0.000 0.280 141 K C -0.619 175.999 176.600 0.030 0.000 1.032 141 K CA 0.108 56.423 56.287 0.047 0.000 0.958 141 K CB 0.630 33.163 32.500 0.056 0.000 0.978 141 K HN 0.769 nan 8.250 nan 0.000 0.472 142 N N 2.834 121.526 118.700 -0.013 0.000 2.462 142 N HA 0.101 4.782 4.740 -0.099 0.000 0.242 142 N C -1.151 174.259 175.510 -0.166 0.000 1.010 142 N CA -0.349 52.663 53.050 -0.064 0.000 0.939 142 N CB 0.968 39.414 38.487 -0.067 0.000 1.127 142 N HN 0.414 nan 8.380 nan 0.000 0.509 143 E N 0.980 121.068 120.200 -0.187 0.000 2.288 143 E HA 0.416 4.707 4.350 -0.099 0.000 0.268 143 E C -0.937 175.264 176.600 -0.665 0.000 0.885 143 E CA -0.978 55.184 56.400 -0.397 0.000 0.767 143 E CB 2.565 32.088 29.700 -0.295 0.000 1.220 143 E HN 0.102 nan 8.360 nan 0.000 0.427 144 V N 3.220 122.589 119.914 -0.908 0.000 2.407 144 V HA 0.425 4.486 4.120 -0.099 0.000 0.278 144 V C -0.760 174.672 176.094 -1.104 0.000 1.037 144 V CA -0.196 61.572 62.300 -0.886 0.000 0.900 144 V CB -0.053 31.362 31.823 -0.680 0.000 0.983 144 V HN 0.502 nan 8.190 nan 0.000 0.459 145 F N 2.486 122.068 119.950 -0.614 0.000 2.664 145 F HA 0.637 5.105 4.527 -0.099 0.000 0.329 145 F C 0.226 175.828 175.800 -0.329 0.000 1.090 145 F CA -0.759 56.975 58.000 -0.443 0.000 0.978 145 F CB 1.244 40.008 39.000 -0.393 0.000 1.378 145 F HN 0.494 nan 8.300 nan 0.000 0.495 146 C N 2.167 121.557 119.300 0.151 0.000 2.366 146 C HA 0.777 5.177 4.460 -0.099 0.000 0.345 146 C C -0.053 175.145 174.990 0.346 0.000 1.209 146 C CA -0.761 58.386 59.018 0.214 0.000 2.050 146 C CB 0.254 28.075 27.740 0.135 0.000 2.359 146 C HN 0.688 nan 8.230 nan 0.000 0.527 147 V N 5.179 125.312 119.914 0.364 0.000 2.599 147 V HA 0.365 4.426 4.120 -0.099 0.000 0.300 147 V C 0.058 176.238 176.094 0.143 0.000 1.034 147 V CA 0.129 62.593 62.300 0.272 0.000 1.115 147 V CB -0.450 31.457 31.823 0.141 0.000 0.934 147 V HN 1.159 nan 8.190 nan 0.000 0.485 155 K N 3.138 123.540 120.400 0.004 0.000 2.143 155 K HA 0.406 4.667 4.320 -0.099 0.000 0.272 155 K C -2.176 174.435 176.600 0.020 0.000 1.001 155 K CA -1.811 54.440 56.287 -0.060 0.000 0.915 155 K CB 0.813 33.149 32.500 -0.273 0.000 1.047 155 K HN 0.212 nan 8.250 nan 0.000 0.458 156 P HA 0.033 nan 4.420 nan 0.000 0.274 156 P C -0.808 176.527 177.300 0.058 0.000 1.237 156 P CA -0.490 62.626 63.100 0.027 0.000 0.793 156 P CB 0.533 32.232 31.700 -0.001 0.000 0.977 157 A N 3.082 125.948 122.820 0.076 0.000 2.565 157 A HA 0.026 4.287 4.320 -0.099 0.000 0.237 157 A C 0.703 178.333 177.584 0.077 0.000 1.053 157 A CA 0.105 52.199 52.037 0.095 0.000 0.755 157 A CB -0.409 18.633 19.000 0.071 0.000 0.980 157 A HN 0.445 nan 8.150 nan 0.000 0.506 158 R N 0.385 120.949 120.500 0.106 0.000 2.679 158 R HA 0.346 4.626 4.340 -0.099 0.000 0.269 158 R C -0.904 175.450 176.300 0.090 0.000 1.076 158 R CA -0.554 55.607 56.100 0.101 0.000 1.160 158 R CB 0.229 30.605 30.300 0.127 0.000 1.054 158 R HN 0.491 nan 8.270 nan 0.000 0.507 159 L N 2.313 123.593 121.223 0.095 0.000 2.317 159 L HA 0.453 4.734 4.340 -0.099 0.000 0.281 159 L C -0.375 176.581 176.870 0.143 0.000 1.024 159 L CA -0.628 54.273 54.840 0.101 0.000 0.810 159 L CB 1.317 43.421 42.059 0.075 0.000 1.240 159 L HN 0.480 nan 8.230 nan 0.000 0.427 160 I N 3.064 123.736 120.570 0.171 0.000 2.433 160 I HA 0.596 4.707 4.170 -0.099 0.000 0.292 160 I C -0.970 175.330 176.117 0.306 0.000 1.001 160 I CA -0.326 61.111 61.300 0.227 0.000 1.119 160 I CB 1.759 39.875 38.000 0.193 0.000 1.289 160 I HN 0.224 nan 8.210 nan 0.000 0.438 161 V N 8.791 128.880 119.914 0.293 0.000 2.444 161 V HA 0.567 4.627 4.120 -0.099 0.000 0.294 161 V C -0.784 175.485 176.094 0.292 0.000 1.022 161 V CA -0.483 61.946 62.300 0.214 0.000 0.850 161 V CB 0.973 32.891 31.823 0.158 0.000 0.992 161 V HN 0.577 nan 8.190 nan 0.000 0.426 162 F N 5.075 125.063 119.950 0.064 0.000 2.601 162 F HA 0.941 5.409 4.527 -0.098 0.000 0.309 162 F C -2.978 172.853 175.800 0.051 0.000 1.089 162 F CA -2.956 55.080 58.000 0.060 0.000 0.940 162 F CB 1.585 40.612 39.000 0.046 0.000 1.273 162 F HN 0.289 nan 8.300 nan 0.000 0.450 163 P HA 0.175 nan 4.420 nan 0.000 0.293 163 P C -1.043 176.347 177.300 0.150 0.000 1.304 163 P CA -0.152 62.984 63.100 0.061 0.000 0.767 163 P CB 1.061 32.812 31.700 0.087 0.000 1.247 164 D N -1.144 119.335 120.400 0.131 0.000 2.382 164 D HA -0.012 4.569 4.640 -0.099 0.000 0.240 164 D C 1.338 177.752 176.300 0.191 0.000 1.146 164 D CA -0.329 53.778 54.000 0.178 0.000 0.897 164 D CB 0.272 41.227 40.800 0.258 0.000 1.197 164 D HN 0.097 nan 8.370 nan 0.000 0.432 165 L N 3.306 124.621 121.223 0.153 0.000 2.081 165 L HA -0.024 4.257 4.340 -0.099 0.000 0.212 165 L C 2.032 179.025 176.870 0.205 0.000 1.080 165 L CA 2.543 57.461 54.840 0.129 0.000 0.754 165 L CB -0.978 41.100 42.059 0.032 0.000 0.893 165 L HN 0.663 nan 8.230 nan 0.000 0.433 166 G N -1.320 107.673 108.800 0.321 0.000 2.418 166 G HA2 -0.202 3.698 3.960 -0.099 0.000 0.217 166 G HA3 -0.202 3.698 3.960 -0.099 0.000 0.217 166 G C 1.498 176.487 174.900 0.148 0.000 1.158 166 G CA 1.064 46.357 45.100 0.323 0.000 0.771 166 G HN 0.360 nan 8.290 nan 0.000 0.545 167 V N 0.657 120.657 119.914 0.144 0.000 2.358 167 V HA -0.126 3.934 4.120 -0.099 0.000 0.246 167 V C 2.901 179.064 176.094 0.115 0.000 1.047 167 V CA 1.757 64.118 62.300 0.101 0.000 1.035 167 V CB -0.451 31.424 31.823 0.087 0.000 0.658 167 V HN 0.315 nan 8.190 nan 0.000 0.452 168 R N -0.166 120.409 120.500 0.125 0.000 2.091 168 R HA -0.127 4.154 4.340 -0.099 0.000 0.238 168 R C 2.245 178.595 176.300 0.084 0.000 1.136 168 R CA 1.488 57.655 56.100 0.112 0.000 0.959 168 R CB -0.667 29.691 30.300 0.096 0.000 0.856 168 R HN 0.418 nan 8.270 nan 0.000 0.437 169 V N 0.530 120.486 119.914 0.070 0.000 2.407 169 V HA -0.301 3.760 4.120 -0.099 0.000 0.248 169 V C 2.519 178.635 176.094 0.037 0.000 1.055 169 V CA 1.565 63.879 62.300 0.023 0.000 1.049 169 V CB -0.485 31.343 31.823 0.008 0.000 0.662 169 V HN 0.454 nan 8.190 nan 0.000 0.455 170 C N -0.155 119.211 119.300 0.109 0.000 2.429 170 C HA -0.146 4.255 4.460 -0.099 0.000 0.277 170 C C 2.675 177.839 174.990 0.289 0.000 1.262 170 C CA 0.924 60.095 59.018 0.256 0.000 1.733 170 C CB -0.990 26.952 27.740 0.336 0.000 2.010 170 C HN 0.620 nan 8.230 nan 0.000 0.483 171 E N 0.810 121.131 120.200 0.201 0.000 2.085 171 E HA -0.241 4.049 4.350 -0.099 0.000 0.194 171 E C 2.158 178.869 176.600 0.186 0.000 0.994 171 E CA 1.259 57.785 56.400 0.209 0.000 0.801 171 E CB -0.177 29.651 29.700 0.213 0.000 0.743 171 E HN 0.637 nan 8.360 nan 0.000 0.453 172 K N 0.276 120.753 120.400 0.129 0.000 2.063 172 K HA -0.146 4.115 4.320 -0.099 0.000 0.208 172 K C 2.209 178.862 176.600 0.089 0.000 1.048 172 K CA 1.465 57.812 56.287 0.100 0.000 0.928 172 K CB -0.150 32.332 32.500 -0.031 0.000 0.713 172 K HN 0.134 nan 8.250 nan 0.000 0.442 173 M N 0.170 119.787 119.600 0.029 0.000 2.086 173 M HA -0.178 4.243 4.480 -0.099 0.000 0.261 173 M C 2.425 178.767 176.300 0.070 0.000 1.067 173 M CA 1.778 57.033 55.300 -0.076 0.000 1.116 173 M CB -0.297 32.062 32.600 -0.402 0.000 1.348 173 M HN 0.235 nan 8.290 nan 0.000 0.407 174 A N -0.609 122.375 122.820 0.274 0.000 1.930 174 A HA 0.023 4.284 4.320 -0.099 0.000 0.215 174 A C 1.886 179.565 177.584 0.158 0.000 1.176 174 A CA 1.229 53.461 52.037 0.324 0.000 0.632 174 A CB -0.216 19.004 19.000 0.367 0.000 0.819 174 A HN 0.491 nan 8.150 nan 0.000 0.445 175 L N -3.425 117.876 121.223 0.130 0.000 2.948 175 L HA 0.182 4.462 4.340 -0.099 0.000 0.259 175 L C 1.938 178.830 176.870 0.035 0.000 1.136 175 L CA 0.067 54.926 54.840 0.031 0.000 0.959 175 L CB 0.032 42.088 42.059 -0.005 0.000 1.370 175 L HN 0.437 nan 8.230 nan 0.000 0.552 176 Y N 1.549 121.856 120.300 0.012 0.000 2.114 176 Y HA -0.367 4.122 4.550 -0.102 0.000 0.282 176 Y C 2.192 178.115 175.900 0.038 0.000 1.165 176 Y CA 2.368 60.488 58.100 0.033 0.000 1.148 176 Y CB -0.003 38.463 38.460 0.010 0.000 0.972 176 Y HN 0.233 nan 8.280 nan 0.000 0.504 177 D N -0.880 119.506 120.400 -0.024 0.000 2.144 177 D HA -0.158 4.423 4.640 -0.099 0.000 0.200 177 D C 2.228 178.449 176.300 -0.132 0.000 0.978 177 D CA 1.382 55.330 54.000 -0.087 0.000 0.833 177 D CB -0.208 40.605 40.800 0.022 0.000 0.961 177 D HN 0.256 nan 8.370 nan 0.000 0.470 178 V N 0.448 120.294 119.914 -0.114 0.000 2.261 178 V HA -0.232 3.828 4.120 -0.099 0.000 0.246 178 V C 2.694 178.670 176.094 -0.197 0.000 1.047 178 V CA 1.877 64.091 62.300 -0.143 0.000 1.015 178 V CB -0.704 31.011 31.823 -0.179 0.000 0.642 178 V HN 0.335 nan 8.190 nan 0.000 0.446 179 V N -2.419 117.356 119.914 -0.232 0.000 2.809 179 V HA -0.107 3.954 4.120 -0.099 0.000 0.256 179 V C 2.106 178.043 176.094 -0.261 0.000 1.080 179 V CA 2.077 64.237 62.300 -0.234 0.000 1.102 179 V CB -0.475 31.233 31.823 -0.192 0.000 0.705 179 V HN 0.458 nan 8.190 nan 0.000 0.475 180 S N 0.503 116.035 115.700 -0.280 0.000 2.414 180 S HA -0.050 4.361 4.470 -0.099 0.000 0.227 180 S C 1.920 176.411 174.600 -0.182 0.000 1.022 180 S CA 1.715 59.769 58.200 -0.243 0.000 0.958 180 S CB -0.132 62.854 63.200 -0.357 0.000 0.797 180 S HN 0.776 nan 8.310 nan 0.000 0.493 181 T N 1.579 116.024 114.554 -0.182 0.000 3.056 181 T HA 0.230 4.521 4.350 -0.099 0.000 0.241 181 T C 1.667 176.258 174.700 -0.181 0.000 1.006 181 T CA 0.067 62.079 62.100 -0.146 0.000 1.115 181 T CB -0.216 68.591 68.868 -0.102 0.000 0.939 181 T HN 0.153 nan 8.240 nan 0.000 0.462 182 L N 2.543 123.654 121.223 -0.186 0.000 2.046 182 L HA 0.069 4.349 4.340 -0.099 0.000 0.208 182 L C -1.107 175.596 176.870 -0.278 0.000 1.077 182 L CA 1.920 56.657 54.840 -0.172 0.000 0.747 182 L CB -1.133 40.869 42.059 -0.094 0.000 0.896 182 L HN 0.073 nan 8.230 nan 0.000 0.432 183 P HA -0.229 nan 4.420 nan 0.000 0.215 183 P C 1.445 178.307 177.300 -0.730 0.000 1.157 183 P CA 1.411 64.073 63.100 -0.729 0.000 0.874 183 P CB -0.201 30.706 31.700 -1.322 0.000 0.790 184 Q N -0.099 119.323 119.800 -0.629 0.000 2.224 184 Q HA -0.084 4.197 4.340 -0.099 0.000 0.203 184 Q C 1.893 177.767 176.000 -0.210 0.000 0.970 184 Q CA 1.209 56.827 55.803 -0.307 0.000 0.865 184 Q CB -0.499 28.149 28.738 -0.149 0.000 0.922 184 Q HN 0.091 nan 8.270 nan 0.000 0.445 185 V N -0.115 119.678 119.914 -0.203 0.000 2.379 185 V HA -0.183 3.877 4.120 -0.099 0.000 0.245 185 V C 2.398 178.403 176.094 -0.147 0.000 1.044 185 V CA 1.283 63.501 62.300 -0.138 0.000 1.036 185 V CB -0.283 31.476 31.823 -0.108 0.000 0.664 185 V HN 0.120 nan 8.190 nan 0.000 0.453 186 V N -0.819 118.972 119.914 -0.205 0.000 2.488 186 V HA -0.108 3.952 4.120 -0.099 0.000 0.246 186 V C 1.992 177.906 176.094 -0.299 0.000 1.046 186 V CA 1.868 64.042 62.300 -0.210 0.000 1.053 186 V CB -0.330 31.362 31.823 -0.218 0.000 0.679 186 V HN 0.465 nan 8.190 nan 0.000 0.458 187 M N -1.210 118.150 119.600 -0.399 0.000 2.367 187 M HA 0.371 4.792 4.480 -0.099 0.000 0.256 187 M C 1.528 177.714 176.300 -0.190 0.000 1.091 187 M CA 0.746 55.740 55.300 -0.510 0.000 1.049 187 M CB 0.506 32.705 32.600 -0.668 0.000 1.406 187 M HN 0.427 nan 8.290 nan 0.000 0.498 188 G N 1.704 110.424 108.800 -0.133 0.000 2.651 188 G HA2 -0.415 3.485 3.960 -0.099 0.000 0.315 188 G HA3 -0.415 3.485 3.960 -0.099 0.000 0.315 188 G C 0.923 175.794 174.900 -0.048 0.000 1.258 188 G CA 1.075 46.140 45.100 -0.059 0.000 1.002 188 G HN 0.536 nan 8.290 nan 0.000 0.551 189 S N -0.681 115.023 115.700 0.006 0.000 2.474 189 S HA 0.080 4.491 4.470 -0.099 0.000 0.235 189 S C 2.221 176.743 174.600 -0.130 0.000 0.997 189 S CA 1.919 60.108 58.200 -0.019 0.000 0.949 189 S CB -0.095 63.196 63.200 0.153 0.000 0.766 189 S HN 0.949 nan 8.310 nan 0.000 0.517 190 S N 0.221 115.925 115.700 0.006 0.000 2.481 190 S HA 0.113 4.524 4.470 -0.099 0.000 0.231 190 S C 0.249 174.836 174.600 -0.021 0.000 0.996 190 S CA -0.054 58.181 58.200 0.058 0.000 0.942 190 S CB -0.427 62.906 63.200 0.221 0.000 0.768 190 S HN 0.704 nan 8.310 nan 0.000 0.520 191 Y N 2.934 123.091 120.300 -0.240 0.000 2.531 191 Y HA 0.437 4.928 4.550 -0.098 0.000 0.347 191 Y C 1.259 176.921 175.900 -0.397 0.000 1.024 191 Y CA -1.256 56.668 58.100 -0.294 0.000 1.306 191 Y CB 0.108 38.398 38.460 -0.283 0.000 1.149 191 Y HN 0.052 nan 8.280 nan 0.000 0.527 192 G N 4.472 112.797 108.800 -0.791 0.000 2.448 192 G HA2 -0.234 3.667 3.960 -0.099 0.000 0.218 192 G HA3 -0.234 3.667 3.960 -0.099 0.000 0.218 192 G C 0.986 175.384 174.900 -0.836 0.000 1.135 192 G CA 0.191 44.871 45.100 -0.700 0.000 0.784 192 G HN 0.632 nan 8.290 nan 0.000 0.543 193 F N 1.192 120.438 119.950 -1.175 0.000 2.811 193 F HA 0.086 4.549 4.527 -0.106 0.000 0.301 193 F C 2.744 178.349 175.800 -0.324 0.000 1.151 193 F CA 0.561 58.028 58.000 -0.888 0.000 1.412 193 F CB 0.032 38.490 39.000 -0.903 0.000 1.113 193 F HN 0.354 nan 8.300 nan 0.000 0.579 194 Q N -0.722 118.866 119.800 -0.353 0.000 2.482 194 Q HA -0.089 4.191 4.340 -0.099 0.000 0.209 194 Q C -0.716 175.196 176.000 -0.146 0.000 0.961 194 Q CA 0.780 56.466 55.803 -0.196 0.000 0.945 194 Q CB -0.269 28.253 28.738 -0.360 0.000 1.012 194 Q HN 0.269 nan 8.270 nan 0.000 0.515 195 Y N 1.787 122.135 120.300 0.081 0.000 2.331 195 Y HA 0.294 4.775 4.550 -0.114 0.000 0.338 195 Y C 0.456 176.195 175.900 -0.270 0.000 0.992 195 Y CA -1.576 56.486 58.100 -0.063 0.000 1.121 195 Y CB 1.549 39.928 38.460 -0.136 0.000 1.184 195 Y HN 0.116 nan 8.280 nan 0.000 0.469 196 S N 3.389 118.780 115.700 -0.516 0.000 2.596 196 S HA 0.146 4.556 4.470 -0.099 0.000 0.260 196 S C -1.904 172.320 174.600 -0.627 0.000 1.336 196 S CA -0.911 56.493 58.200 -1.326 0.000 0.993 196 S CB 1.044 63.685 63.200 -0.932 0.000 0.923 196 S HN 0.439 nan 8.310 nan 0.000 0.567 197 P HA 0.021 nan 4.420 nan 0.000 0.216 197 P C 1.727 178.892 177.300 -0.225 0.000 1.150 197 P CA 1.662 64.579 63.100 -0.304 0.000 0.837 197 P CB -0.579 30.971 31.700 -0.250 0.000 0.786 198 G N -0.023 108.592 108.800 -0.308 0.000 2.440 198 G HA2 -0.286 3.614 3.960 -0.099 0.000 0.218 198 G HA3 -0.286 3.614 3.960 -0.099 0.000 0.218 198 G C 1.535 176.356 174.900 -0.131 0.000 1.154 198 G CA 0.686 45.688 45.100 -0.164 0.000 0.767 198 G HN 0.318 nan 8.290 nan 0.000 0.552 199 Q N -0.591 119.111 119.800 -0.162 0.000 2.172 199 Q HA 0.057 4.338 4.340 -0.099 0.000 0.200 199 Q C 2.606 178.428 176.000 -0.297 0.000 0.964 199 Q CA 0.636 56.351 55.803 -0.147 0.000 0.855 199 Q CB -0.096 28.633 28.738 -0.015 0.000 0.918 199 Q HN 0.419 nan 8.270 nan 0.000 0.444 200 R N 0.460 120.811 120.500 -0.250 0.000 2.081 200 R HA -0.139 4.141 4.340 -0.099 0.000 0.235 200 R C 2.099 178.310 176.300 -0.148 0.000 1.131 200 R CA 1.429 57.377 56.100 -0.253 0.000 0.960 200 R CB -0.065 30.181 30.300 -0.090 0.000 0.856 200 R HN 0.126 nan 8.270 nan 0.000 0.436 201 V N 0.951 120.805 119.914 -0.101 0.000 2.358 201 V HA -0.226 3.835 4.120 -0.099 0.000 0.246 201 V C 2.323 178.353 176.094 -0.107 0.000 1.047 201 V CA 2.198 64.453 62.300 -0.075 0.000 1.035 201 V CB -0.747 31.073 31.823 -0.006 0.000 0.658 201 V HN 0.486 nan 8.190 nan 0.000 0.452 202 E N 0.291 120.435 120.200 -0.094 0.000 2.051 202 E HA -0.282 4.009 4.350 -0.099 0.000 0.192 202 E C 2.104 178.635 176.600 -0.114 0.000 0.991 202 E CA 1.697 58.042 56.400 -0.091 0.000 0.799 202 E CB -0.327 29.338 29.700 -0.058 0.000 0.748 202 E HN 0.501 nan 8.360 nan 0.000 0.449 203 F N 1.242 121.020 119.950 -0.288 0.000 2.095 203 F HA -0.181 4.285 4.527 -0.102 0.000 0.298 203 F C 1.930 177.608 175.800 -0.202 0.000 1.104 203 F CA 1.590 59.409 58.000 -0.302 0.000 1.232 203 F CB -0.235 38.419 39.000 -0.576 0.000 0.987 203 F HN 0.037 nan 8.300 nan 0.000 0.475 204 L N -0.869 120.229 121.223 -0.209 0.000 2.056 204 L HA -0.217 4.064 4.340 -0.099 0.000 0.207 204 L C 2.349 179.076 176.870 -0.237 0.000 1.078 204 L CA 1.059 55.761 54.840 -0.230 0.000 0.749 204 L CB -0.780 41.197 42.059 -0.137 0.000 0.901 204 L HN 0.007 nan 8.230 nan 0.000 0.433 205 V N -0.137 119.620 119.914 -0.261 0.000 2.358 205 V HA -0.229 3.831 4.120 -0.099 0.000 0.246 205 V C 2.134 178.110 176.094 -0.195 0.000 1.047 205 V CA 1.687 63.808 62.300 -0.299 0.000 1.035 205 V CB -0.660 30.848 31.823 -0.523 0.000 0.658 205 V HN 0.462 nan 8.190 nan 0.000 0.452 206 N N 0.080 118.651 118.700 -0.214 0.000 2.223 206 N HA -0.120 4.560 4.740 -0.099 0.000 0.185 206 N C 1.885 177.274 175.510 -0.202 0.000 1.016 206 N CA 1.781 54.725 53.050 -0.177 0.000 0.863 206 N CB -0.505 37.887 38.487 -0.158 0.000 0.983 206 N HN 0.456 nan 8.380 nan 0.000 0.429 207 T N 0.167 114.531 114.554 -0.317 0.000 2.770 207 T HA -0.111 4.180 4.350 -0.099 0.000 0.263 207 T C 1.500 176.114 174.700 -0.144 0.000 1.039 207 T CA 0.476 62.387 62.100 -0.314 0.000 1.142 207 T CB -0.197 68.359 68.868 -0.520 0.000 0.868 207 T HN 0.399 nan 8.240 nan 0.000 0.435 208 W N 2.360 123.501 121.300 -0.266 0.000 2.335 208 W HA -0.148 4.453 4.660 -0.099 0.000 0.311 208 W C 1.932 178.360 176.519 -0.151 0.000 1.213 208 W CA 1.380 58.609 57.345 -0.192 0.000 1.274 208 W CB -0.232 29.109 29.460 -0.197 0.000 1.148 208 W HN 0.242 nan 8.180 nan 0.000 0.498 209 K N 0.264 120.673 120.400 0.016 0.000 2.209 209 K HA -0.161 4.100 4.320 -0.099 0.000 0.204 209 K C 2.116 178.653 176.600 -0.105 0.000 1.048 209 K CA 1.770 58.031 56.287 -0.044 0.000 0.940 209 K CB -0.361 32.123 32.500 -0.027 0.000 0.729 209 K HN 0.082 nan 8.250 nan 0.000 0.451 210 S N 0.486 116.110 115.700 -0.126 0.000 2.555 210 S HA -0.006 4.405 4.470 -0.099 0.000 0.230 210 S C 0.333 174.850 174.600 -0.137 0.000 0.978 210 S CA 0.326 58.454 58.200 -0.119 0.000 0.934 210 S CB 0.042 63.171 63.200 -0.117 0.000 0.766 210 S HN -0.028 nan 8.310 nan 0.000 0.533 211 K N 1.366 121.647 120.400 -0.199 0.000 2.182 211 K HA 0.403 4.663 4.320 -0.099 0.000 0.262 211 K C 0.235 176.719 176.600 -0.194 0.000 0.957 211 K CA -0.512 55.648 56.287 -0.212 0.000 0.842 211 K CB 1.541 33.857 32.500 -0.307 0.000 1.099 211 K HN -0.010 nan 8.250 nan 0.000 0.438 212 K N 0.872 121.190 120.400 -0.137 0.000 2.032 212 K HA -0.164 4.097 4.320 -0.099 0.000 0.209 212 K C 0.632 177.157 176.600 -0.125 0.000 1.048 212 K CA 1.449 57.672 56.287 -0.107 0.000 0.927 212 K CB -0.006 32.449 32.500 -0.075 0.000 0.712 212 K HN 0.397 nan 8.250 nan 0.000 0.441 213 N N -0.092 118.519 118.700 -0.148 0.000 2.640 213 N HA 0.176 4.856 4.740 -0.099 0.000 0.262 213 N C -3.024 172.358 175.510 -0.213 0.000 1.174 213 N CA -2.224 50.739 53.050 -0.144 0.000 0.791 213 N CB 1.139 39.578 38.487 -0.079 0.000 1.279 213 N HN -0.173 nan 8.380 nan 0.000 0.535 214 P HA 0.256 nan 4.420 nan 0.000 0.278 214 P C -0.687 176.306 177.300 -0.510 0.000 1.238 214 P CA -0.477 62.183 63.100 -0.734 0.000 0.794 214 P CB 1.241 31.914 31.700 -1.711 0.000 0.955 215 M N 1.982 121.351 119.600 -0.386 0.000 2.378 215 M HA 0.634 5.055 4.480 -0.099 0.000 0.289 215 M C -1.325 174.935 176.300 -0.068 0.000 1.136 215 M CA -0.270 54.915 55.300 -0.191 0.000 0.917 215 M CB 2.454 34.988 32.600 -0.110 0.000 1.669 215 M HN 0.588 nan 8.290 nan 0.000 0.461 216 G N 3.549 112.411 108.800 0.103 0.000 2.642 216 G HA2 0.853 4.754 3.960 -0.099 0.000 0.293 216 G HA3 0.853 4.754 3.960 -0.099 0.000 0.293 216 G C -2.014 172.956 174.900 0.117 0.000 1.341 216 G CA -0.639 44.523 45.100 0.104 0.000 0.916 216 G HN 0.802 nan 8.290 nan 0.000 0.474 217 F N -0.405 119.507 119.950 -0.062 0.000 2.641 217 F HA 0.762 5.232 4.527 -0.096 0.000 0.308 217 F C -0.123 175.656 175.800 -0.035 0.000 1.105 217 F CA -1.418 56.540 58.000 -0.070 0.000 0.964 217 F CB 1.328 40.264 39.000 -0.107 0.000 1.294 217 F HN 0.629 nan 8.300 nan 0.000 0.442 218 S N 1.420 117.185 115.700 0.108 0.000 2.610 218 S HA 0.577 4.988 4.470 -0.099 0.000 0.273 218 S C -1.417 173.372 174.600 0.315 0.000 1.274 218 S CA -0.511 57.748 58.200 0.097 0.000 1.023 218 S CB 1.441 64.678 63.200 0.061 0.000 0.962 218 S HN 0.829 nan 8.310 nan 0.000 0.523 219 Y N 1.238 121.647 120.300 0.182 0.000 2.326 219 Y HA 0.437 4.927 4.550 -0.100 0.000 0.331 219 Y C -0.985 175.042 175.900 0.211 0.000 0.962 219 Y CA -0.937 57.331 58.100 0.279 0.000 1.167 219 Y CB 1.361 40.084 38.460 0.439 0.000 1.148 219 Y HN 0.866 nan 8.280 nan 0.000 0.463 220 D N 4.284 124.492 120.400 -0.320 0.000 2.373 220 D HA 0.237 4.817 4.640 -0.099 0.000 0.227 220 D C -0.821 175.313 176.300 -0.276 0.000 1.091 220 D CA -0.115 53.782 54.000 -0.172 0.000 0.840 220 D CB 1.016 41.759 40.800 -0.095 0.000 1.060 220 D HN 0.465 nan 8.370 nan 0.000 0.502 221 T N 4.040 118.623 114.554 0.048 0.000 2.794 221 T HA 0.135 4.426 4.350 -0.099 0.000 0.296 221 T C 0.439 175.230 174.700 0.153 0.000 0.949 221 T CA -0.563 61.654 62.100 0.195 0.000 1.101 221 T CB 0.697 69.889 68.868 0.539 0.000 0.905 221 T HN 0.303 nan 8.240 nan 0.000 0.516 222 R N 2.645 123.194 120.500 0.082 0.000 2.404 222 R HA 0.075 4.356 4.340 -0.099 0.000 0.315 222 R C 0.156 176.564 176.300 0.179 0.000 1.032 222 R CA -0.149 55.997 56.100 0.077 0.000 0.992 222 R CB -0.737 29.552 30.300 -0.018 0.000 0.959 222 R HN 0.922 nan 8.270 nan 0.000 0.428 223 C N 6.359 125.797 119.300 0.230 0.000 3.727 223 C HA -0.190 4.211 4.460 -0.099 0.000 0.293 223 C C 1.282 176.484 174.990 0.353 0.000 1.339 223 C CA 0.217 59.421 59.018 0.309 0.000 2.150 223 C CB -2.530 25.451 27.740 0.401 0.000 1.383 223 C HN 1.077 nan 8.230 nan 0.000 0.614 224 F N 1.709 121.781 119.950 0.202 0.000 2.063 224 F HA -0.183 4.287 4.527 -0.096 0.000 0.298 224 F C 1.823 177.735 175.800 0.187 0.000 1.105 224 F CA 2.671 60.788 58.000 0.196 0.000 1.215 224 F CB -0.139 38.964 39.000 0.172 0.000 0.972 224 F HN 0.564 nan 8.300 nan 0.000 0.483 225 D N -0.453 120.199 120.400 0.420 0.000 2.133 225 D HA -0.179 4.402 4.640 -0.099 0.000 0.195 225 D C 2.437 178.824 176.300 0.144 0.000 0.997 225 D CA 1.798 55.974 54.000 0.293 0.000 0.840 225 D CB -0.506 40.456 40.800 0.271 0.000 0.947 225 D HN 0.255 nan 8.370 nan 0.000 0.452 226 S N -0.807 114.981 115.700 0.146 0.000 2.453 226 S HA -0.092 4.319 4.470 -0.099 0.000 0.231 226 S C 1.990 176.576 174.600 -0.023 0.000 1.005 226 S CA 1.271 59.463 58.200 -0.014 0.000 0.949 226 S CB -0.181 62.954 63.200 -0.107 0.000 0.774 226 S HN 0.527 nan 8.310 nan 0.000 0.510 227 T N -0.368 114.246 114.554 0.100 0.000 3.055 227 T HA 0.109 4.399 4.350 -0.099 0.000 0.265 227 T C 0.653 175.303 174.700 -0.082 0.000 1.111 227 T CA 0.073 62.215 62.100 0.071 0.000 1.118 227 T CB -0.453 68.399 68.868 -0.027 0.000 0.909 227 T HN 0.047 nan 8.240 nan 0.000 0.501 228 V N 4.136 123.975 119.914 -0.125 0.000 2.450 228 V HA 0.288 4.349 4.120 -0.099 0.000 0.281 228 V C 1.156 177.217 176.094 -0.055 0.000 1.019 228 V CA -0.177 62.067 62.300 -0.093 0.000 1.062 228 V CB -0.163 31.649 31.823 -0.018 0.000 0.979 228 V HN 0.720 nan 8.190 nan 0.000 0.477 229 T N 0.802 115.329 114.554 -0.045 0.000 2.881 229 T HA 0.297 4.588 4.350 -0.099 0.000 0.278 229 T C 1.072 175.762 174.700 -0.016 0.000 0.982 229 T CA -0.291 61.786 62.100 -0.038 0.000 0.989 229 T CB 1.471 70.305 68.868 -0.056 0.000 1.058 229 T HN 0.695 nan 8.240 nan 0.000 0.529 230 E N 0.604 120.801 120.200 -0.005 0.000 2.097 230 E HA -0.308 3.983 4.350 -0.099 0.000 0.196 230 E C 1.931 178.536 176.600 0.009 0.000 1.000 230 E CA 1.827 58.235 56.400 0.014 0.000 0.804 230 E CB -0.252 29.465 29.700 0.028 0.000 0.740 230 E HN 0.799 nan 8.360 nan 0.000 0.454 231 N N 0.466 119.161 118.700 -0.008 0.000 2.069 231 N HA -0.204 4.476 4.740 -0.099 0.000 0.191 231 N C 1.504 177.021 175.510 0.012 0.000 1.031 231 N CA 2.082 55.128 53.050 -0.007 0.000 0.852 231 N CB -0.106 38.358 38.487 -0.039 0.000 1.018 231 N HN 0.128 nan 8.380 nan 0.000 0.423 232 D N 0.042 120.449 120.400 0.011 0.000 2.123 232 D HA -0.142 4.438 4.640 -0.099 0.000 0.196 232 D C 1.923 178.233 176.300 0.016 0.000 0.992 232 D CA 1.094 55.113 54.000 0.032 0.000 0.833 232 D CB -0.216 40.598 40.800 0.024 0.000 0.954 232 D HN 0.494 nan 8.370 nan 0.000 0.455 233 I N 0.371 120.952 120.570 0.019 0.000 2.406 233 I HA -0.122 3.989 4.170 -0.099 0.000 0.249 233 I C 2.462 178.586 176.117 0.012 0.000 1.122 233 I CA 0.564 61.880 61.300 0.028 0.000 1.431 233 I CB -0.036 38.004 38.000 0.068 0.000 1.087 233 I HN -0.136 nan 8.210 nan 0.000 0.424 234 R N 0.289 120.796 120.500 0.013 0.000 2.096 234 R HA -0.101 4.180 4.340 -0.099 0.000 0.235 234 R C 2.341 178.617 176.300 -0.039 0.000 1.127 234 R CA 1.134 57.234 56.100 -0.000 0.000 0.968 234 R CB -0.480 29.826 30.300 0.010 0.000 0.861 234 R HN 0.203 nan 8.270 nan 0.000 0.440 235 V N 1.503 121.397 119.914 -0.034 0.000 2.343 235 V HA -0.254 3.806 4.120 -0.099 0.000 0.247 235 V C 1.945 177.943 176.094 -0.161 0.000 1.051 235 V CA 1.895 64.161 62.300 -0.057 0.000 1.036 235 V CB -0.417 31.411 31.823 0.008 0.000 0.654 235 V HN 0.352 nan 8.190 nan 0.000 0.451 236 E N -0.347 119.722 120.200 -0.219 0.000 2.058 236 E HA -0.255 4.036 4.350 -0.099 0.000 0.194 236 E C 2.375 178.452 176.600 -0.872 0.000 0.997 236 E CA 1.331 57.428 56.400 -0.505 0.000 0.801 236 E CB -0.233 29.205 29.700 -0.436 0.000 0.746 236 E HN 0.535 nan 8.360 nan 0.000 0.450 237 E N 0.649 120.558 120.200 -0.485 0.000 2.130 237 E HA -0.222 4.068 4.350 -0.099 0.000 0.196 237 E C 2.138 178.658 176.600 -0.134 0.000 0.998 237 E CA 1.630 57.896 56.400 -0.223 0.000 0.806 237 E CB -0.020 29.692 29.700 0.021 0.000 0.738 237 E HN 0.272 nan 8.360 nan 0.000 0.459 238 S N 0.096 115.718 115.700 -0.131 0.000 2.402 238 S HA -0.111 4.300 4.470 -0.099 0.000 0.229 238 S C 2.171 176.722 174.600 -0.082 0.000 1.021 238 S CA 0.927 59.084 58.200 -0.072 0.000 0.974 238 S CB -0.500 62.665 63.200 -0.059 0.000 0.800 238 S HN 0.262 nan 8.310 nan 0.000 0.484 239 I N 0.186 120.657 120.570 -0.166 0.000 2.193 239 I HA -0.120 3.991 4.170 -0.099 0.000 0.240 239 I C 2.361 178.471 176.117 -0.011 0.000 1.084 239 I CA 1.290 62.515 61.300 -0.125 0.000 1.365 239 I CB -0.592 37.295 38.000 -0.188 0.000 1.064 239 I HN 0.205 nan 8.210 nan 0.000 0.410 240 Y N 1.206 121.499 120.300 -0.012 0.000 2.151 240 Y HA -0.254 4.236 4.550 -0.099 0.000 0.284 240 Y C 2.652 178.553 175.900 0.003 0.000 1.166 240 Y CA 0.789 58.886 58.100 -0.005 0.000 1.163 240 Y CB -1.149 37.321 38.460 0.016 0.000 0.974 240 Y HN 0.272 nan 8.280 nan 0.000 0.511 241 Q N -1.317 118.573 119.800 0.149 0.000 2.436 241 Q HA -0.085 4.196 4.340 -0.099 0.000 0.209 241 Q C 2.291 178.322 176.000 0.053 0.000 0.965 241 Q CA 0.826 56.683 55.803 0.090 0.000 0.910 241 Q CB -0.699 28.076 28.738 0.062 0.000 0.980 241 Q HN 0.527 nan 8.270 nan 0.000 0.491 242 C N 0.289 119.613 119.300 0.039 0.000 2.432 242 C HA -0.035 4.366 4.460 -0.099 0.000 0.282 242 C C 1.557 176.562 174.990 0.025 0.000 1.388 242 C CA -0.685 58.346 59.018 0.021 0.000 1.777 242 C CB -0.772 26.970 27.740 0.004 0.000 1.882 242 C HN 0.400 nan 8.230 nan 0.000 0.520 243 C N 1.878 121.202 119.300 0.040 0.000 2.703 243 C HA 0.127 4.528 4.460 -0.099 0.000 0.411 243 C C 0.556 175.562 174.990 0.027 0.000 1.290 243 C CA -0.235 58.801 59.018 0.030 0.000 2.054 243 C CB -0.336 27.426 27.740 0.036 0.000 2.732 243 C HN 0.501 nan 8.230 nan 0.000 0.650 244 D N 1.812 122.224 120.400 0.019 0.000 2.344 244 D HA 0.422 5.003 4.640 -0.099 0.000 0.253 244 D C -0.606 175.709 176.300 0.026 0.000 1.255 244 D CA 0.435 54.446 54.000 0.020 0.000 0.894 244 D CB -0.069 40.739 40.800 0.013 0.000 1.067 244 D HN 0.382 nan 8.370 nan 0.000 0.492 245 L N 2.294 123.537 121.223 0.033 0.000 2.370 245 L HA 0.643 4.924 4.340 -0.099 0.000 0.266 245 L C 0.347 177.244 176.870 0.046 0.000 1.002 245 L CA -1.500 53.366 54.840 0.043 0.000 0.818 245 L CB 1.898 43.990 42.059 0.055 0.000 1.325 245 L HN 0.349 nan 8.230 nan 0.000 0.418 246 A N 2.585 125.438 122.820 0.054 0.000 2.531 246 A HA 0.268 4.529 4.320 -0.099 0.000 0.236 246 A C -1.767 175.857 177.584 0.066 0.000 1.062 246 A CA -0.688 51.385 52.037 0.059 0.000 0.760 246 A CB -0.223 18.820 19.000 0.071 0.000 0.995 246 A HN 0.634 nan 8.150 nan 0.000 0.501 247 P HA -0.170 nan 4.420 nan 0.000 0.216 247 P C 1.273 178.608 177.300 0.058 0.000 1.150 247 P CA 1.564 64.693 63.100 0.048 0.000 0.837 247 P CB 0.186 31.909 31.700 0.038 0.000 0.786 248 E N -0.448 119.808 120.200 0.093 0.000 2.110 248 E HA -0.181 4.109 4.350 -0.099 0.000 0.193 248 E C 1.937 178.635 176.600 0.163 0.000 0.988 248 E CA 1.081 57.564 56.400 0.137 0.000 0.804 248 E CB -0.421 29.423 29.700 0.238 0.000 0.745 248 E HN 0.084 nan 8.360 nan 0.000 0.458 249 A N 1.173 124.102 122.820 0.181 0.000 1.930 249 A HA -0.172 4.089 4.320 -0.099 0.000 0.217 249 A C 2.082 179.723 177.584 0.094 0.000 1.175 249 A CA 1.268 53.413 52.037 0.179 0.000 0.627 249 A CB -0.369 18.721 19.000 0.151 0.000 0.815 249 A HN 0.162 nan 8.150 nan 0.000 0.443 250 R N -1.009 119.531 120.500 0.067 0.000 2.081 250 R HA -0.178 4.102 4.340 -0.099 0.000 0.235 250 R C 2.483 178.790 176.300 0.012 0.000 1.131 250 R CA 1.663 57.791 56.100 0.047 0.000 0.960 250 R CB -0.311 30.012 30.300 0.039 0.000 0.856 250 R HN 0.646 nan 8.270 nan 0.000 0.436 251 Q N 0.961 120.749 119.800 -0.019 0.000 2.046 251 Q HA -0.077 4.204 4.340 -0.099 0.000 0.200 251 Q C 1.977 177.894 176.000 -0.139 0.000 0.975 251 Q CA 1.993 57.753 55.803 -0.072 0.000 0.836 251 Q CB -0.257 28.429 28.738 -0.086 0.000 0.896 251 Q HN 0.321 nan 8.270 nan 0.000 0.428 252 A N 0.146 122.842 122.820 -0.206 0.000 1.933 252 A HA -0.128 4.133 4.320 -0.099 0.000 0.218 252 A C 2.118 179.617 177.584 -0.142 0.000 1.175 252 A CA 1.521 53.359 52.037 -0.333 0.000 0.628 252 A CB -0.681 17.962 19.000 -0.595 0.000 0.814 252 A HN 0.500 nan 8.150 nan 0.000 0.444 253 I N -0.891 119.667 120.570 -0.020 0.000 2.286 253 I HA -0.194 3.916 4.170 -0.099 0.000 0.245 253 I C 2.507 178.668 176.117 0.073 0.000 1.104 253 I CA 1.455 62.801 61.300 0.077 0.000 1.397 253 I CB -0.248 37.834 38.000 0.137 0.000 1.072 253 I HN 0.342 nan 8.210 nan 0.000 0.417 254 K N 0.648 121.067 120.400 0.031 0.000 2.032 254 K HA -0.243 4.018 4.320 -0.099 0.000 0.209 254 K C 2.352 178.934 176.600 -0.031 0.000 1.048 254 K CA 2.031 58.327 56.287 0.014 0.000 0.927 254 K CB -0.109 32.387 32.500 -0.006 0.000 0.712 254 K HN 0.161 nan 8.250 nan 0.000 0.441 255 S N 0.673 116.322 115.700 -0.084 0.000 2.338 255 S HA -0.083 4.328 4.470 -0.099 0.000 0.218 255 S C 2.053 176.558 174.600 -0.159 0.000 1.032 255 S CA 1.076 59.201 58.200 -0.124 0.000 0.999 255 S CB -0.292 62.803 63.200 -0.175 0.000 0.905 255 S HN 0.349 nan 8.310 nan 0.000 0.439 256 L N 0.948 122.043 121.223 -0.213 0.000 2.081 256 L HA -0.142 4.139 4.340 -0.099 0.000 0.212 256 L C 2.794 179.364 176.870 -0.499 0.000 1.080 256 L CA 1.700 56.292 54.840 -0.413 0.000 0.754 256 L CB -1.148 40.627 42.059 -0.473 0.000 0.893 256 L HN 0.361 nan 8.230 nan 0.000 0.433 257 T N -0.940 113.521 114.554 -0.155 0.000 2.652 257 T HA -0.176 4.115 4.350 -0.099 0.000 0.267 257 T C 1.802 176.504 174.700 0.003 0.000 1.039 257 T CA 1.371 63.510 62.100 0.064 0.000 1.153 257 T CB -0.126 68.848 68.868 0.178 0.000 0.863 257 T HN 0.337 nan 8.240 nan 0.000 0.428 258 E N 0.952 121.136 120.200 -0.027 0.000 2.107 258 E HA -0.027 4.264 4.350 -0.099 0.000 0.191 258 E C 2.412 178.992 176.600 -0.034 0.000 0.982 258 E CA 0.887 57.277 56.400 -0.017 0.000 0.809 258 E CB -0.121 29.566 29.700 -0.022 0.000 0.756 258 E HN 0.469 nan 8.360 nan 0.000 0.459 259 R N -0.404 120.047 120.500 -0.082 0.000 2.173 259 R HA 0.073 4.354 4.340 -0.099 0.000 0.208 259 R C 1.883 178.117 176.300 -0.109 0.000 1.035 259 R CA 0.379 56.429 56.100 -0.084 0.000 1.004 259 R CB 0.211 30.451 30.300 -0.099 0.000 0.917 259 R HN 0.043 nan 8.270 nan 0.000 0.462 260 L N -2.122 118.991 121.223 -0.185 0.000 2.691 260 L HA 0.186 4.467 4.340 -0.099 0.000 0.185 260 L C 1.303 178.147 176.870 -0.042 0.000 1.081 260 L CA 0.839 55.568 54.840 -0.185 0.000 0.865 260 L CB -0.273 41.575 42.059 -0.350 0.000 1.370 260 L HN -0.125 nan 8.230 nan 0.000 0.488 261 Y N 0.295 120.611 120.300 0.028 0.000 2.200 261 Y HA -0.022 4.470 4.550 -0.098 0.000 0.290 261 Y C 2.546 178.458 175.900 0.020 0.000 1.137 261 Y CA 1.315 59.440 58.100 0.043 0.000 1.163 261 Y CB -0.865 37.645 38.460 0.083 0.000 0.988 261 Y HN 0.115 nan 8.280 nan 0.000 0.518 262 I N -0.934 119.726 120.570 0.151 0.000 2.361 262 I HA -0.053 4.057 4.170 -0.099 0.000 0.251 262 I C 1.169 177.305 176.117 0.031 0.000 1.133 262 I CA 1.332 62.680 61.300 0.080 0.000 1.413 262 I CB -0.336 37.701 38.000 0.062 0.000 1.073 262 I HN 0.302 nan 8.210 nan 0.000 0.424 263 G N -1.019 107.780 108.800 -0.001 0.000 2.321 263 G HA2 0.478 4.378 3.960 -0.099 0.000 0.298 263 G HA3 0.478 4.378 3.960 -0.099 0.000 0.298 263 G C -1.027 173.747 174.900 -0.211 0.000 1.385 263 G CA -0.175 44.868 45.100 -0.095 0.000 0.856 263 G HN 0.394 nan 8.290 nan 0.000 0.584 264 G N -0.823 107.601 108.800 -0.627 0.000 2.328 264 G HA2 0.705 4.606 3.960 -0.099 0.000 0.299 264 G HA3 0.705 4.606 3.960 -0.099 0.000 0.299 264 G C -3.492 170.738 174.900 -1.116 0.000 1.435 264 G CA -0.015 44.629 45.100 -0.761 0.000 0.865 264 G HN 0.739 nan 8.290 nan 0.000 0.601 265 P HA 0.459 nan 4.420 nan 0.000 0.275 265 P C -0.464 176.724 177.300 -0.186 0.000 1.228 265 P CA -0.170 62.764 63.100 -0.276 0.000 0.786 265 P CB 1.065 32.773 31.700 0.013 0.000 0.927 266 L N 2.153 123.321 121.223 -0.092 0.000 2.313 266 L HA 0.475 4.756 4.340 -0.099 0.000 0.283 266 L C 0.443 177.317 176.870 0.006 0.000 1.013 266 L CA -0.203 54.617 54.840 -0.033 0.000 0.816 266 L CB 1.624 43.708 42.059 0.042 0.000 1.236 266 L HN 0.259 nan 8.230 nan 0.000 0.419 267 T N 1.653 116.189 114.554 -0.031 0.000 2.812 267 T HA 0.308 4.598 4.350 -0.099 0.000 0.282 267 T C -0.192 174.488 174.700 -0.033 0.000 0.990 267 T CA -0.827 61.258 62.100 -0.026 0.000 0.960 267 T CB 1.377 70.212 68.868 -0.054 0.000 0.948 267 T HN 0.658 nan 8.240 nan 0.000 0.438 268 N N 1.032 119.731 118.700 -0.002 0.000 2.327 268 N HA 0.086 4.766 4.740 -0.099 0.000 0.257 268 N C 1.424 176.926 175.510 -0.012 0.000 1.281 268 N CA -0.244 52.806 53.050 0.001 0.000 0.942 268 N CB 0.108 38.605 38.487 0.017 0.000 1.199 268 N HN 0.441 nan 8.380 nan 0.000 0.532 269 S N -1.337 114.366 115.700 0.005 0.000 2.474 269 S HA -0.086 4.325 4.470 -0.099 0.000 0.235 269 S C 0.999 175.596 174.600 -0.005 0.000 0.997 269 S CA 0.642 58.846 58.200 0.008 0.000 0.949 269 S CB -0.429 62.789 63.200 0.030 0.000 0.766 269 S HN 0.636 nan 8.310 nan 0.000 0.517 270 K N 0.651 121.049 120.400 -0.005 0.000 2.426 270 K HA 0.272 4.532 4.320 -0.099 0.000 0.193 270 K C 1.265 177.855 176.600 -0.016 0.000 1.028 270 K CA 0.386 56.668 56.287 -0.008 0.000 1.047 270 K CB -0.059 32.441 32.500 -0.001 0.000 0.821 270 K HN 0.527 nan 8.250 nan 0.000 0.513 271 G N 1.827 110.614 108.800 -0.023 0.000 2.157 271 G HA2 -0.278 3.622 3.960 -0.099 0.000 0.248 271 G HA3 -0.278 3.622 3.960 -0.099 0.000 0.248 271 G C -0.243 174.650 174.900 -0.012 0.000 0.979 271 G CA -0.128 44.955 45.100 -0.028 0.000 0.650 271 G HN 0.338 nan 8.290 nan 0.000 0.529 272 Q N 0.011 119.811 119.800 -0.000 0.000 2.260 272 Q HA 0.352 4.632 4.340 -0.099 0.000 0.242 272 Q C 0.336 176.352 176.000 0.026 0.000 0.932 272 Q CA -0.537 55.275 55.803 0.014 0.000 0.891 272 Q CB 0.904 29.654 28.738 0.020 0.000 1.222 272 Q HN 0.365 nan 8.270 nan 0.000 0.453 273 N N 1.023 119.746 118.700 0.039 0.000 2.411 273 N HA 0.045 4.725 4.740 -0.099 0.000 0.259 273 N C -0.279 175.285 175.510 0.091 0.000 1.103 273 N CA -0.424 52.661 53.050 0.058 0.000 0.954 273 N CB 0.552 39.075 38.487 0.060 0.000 1.085 273 N HN 0.597 nan 8.380 nan 0.000 0.485 274 C N 2.831 122.205 119.300 0.124 0.000 2.590 274 C HA 0.398 4.799 4.460 -0.099 0.000 0.272 274 C C 1.264 176.446 174.990 0.320 0.000 1.338 274 C CA 0.364 59.512 59.018 0.216 0.000 1.746 274 C CB -0.950 26.940 27.740 0.250 0.000 2.020 274 C HN 0.951 nan 8.230 nan 0.000 0.531 275 G N -1.471 107.443 108.800 0.190 0.000 2.373 275 G HA2 0.310 4.211 3.960 -0.099 0.000 0.250 275 G HA3 0.310 4.211 3.960 -0.099 0.000 0.250 275 G C -2.156 172.776 174.900 0.053 0.000 1.304 275 G CA -0.377 44.781 45.100 0.097 0.000 0.948 275 G HN 0.031 nan 8.290 nan 0.000 0.474 276 Y N 0.534 120.708 120.300 -0.210 0.000 2.470 276 Y HA 0.753 5.244 4.550 -0.098 0.000 0.341 276 Y C -0.118 175.647 175.900 -0.226 0.000 1.021 276 Y CA -0.836 57.165 58.100 -0.166 0.000 1.025 276 Y CB 2.061 40.435 38.460 -0.143 0.000 1.266 276 Y HN 0.704 nan 8.280 nan 0.000 0.448 277 R N 4.716 124.934 120.500 -0.470 0.000 2.393 277 R HA 0.568 4.848 4.340 -0.099 0.000 0.310 277 R C -0.721 175.392 176.300 -0.311 0.000 0.968 277 R CA -0.579 55.262 56.100 -0.433 0.000 0.867 277 R CB 0.945 31.062 30.300 -0.304 0.000 1.124 277 R HN 0.905 nan 8.270 nan 0.000 0.450 278 R N 3.326 123.629 120.500 -0.328 0.000 2.668 278 R HA 0.207 4.488 4.340 -0.099 0.000 0.435 278 R C -0.504 175.678 176.300 -0.197 0.000 1.059 278 R CA -0.285 55.719 56.100 -0.159 0.000 1.073 278 R CB 0.486 30.741 30.300 -0.075 0.000 1.401 278 R HN 0.782 nan 8.270 nan 0.000 0.590 279 C N -1.782 117.356 119.300 -0.271 0.000 3.301 279 C HA 0.618 5.018 4.460 -0.099 0.000 0.367 279 C C -0.148 174.795 174.990 -0.077 0.000 1.980 279 C CA -1.462 57.444 59.018 -0.187 0.000 1.349 279 C CB 1.200 28.771 27.740 -0.282 0.000 2.412 279 C HN 0.322 nan 8.230 nan 0.000 0.451 280 R N 1.214 121.716 120.500 0.003 0.000 2.484 280 R HA 0.480 4.760 4.340 -0.099 0.000 0.293 280 R C 0.147 176.509 176.300 0.104 0.000 1.023 280 R CA 0.920 57.069 56.100 0.080 0.000 1.037 280 R CB -0.158 30.227 30.300 0.142 0.000 0.951 280 R HN 1.143 nan 8.270 nan 0.000 0.418 281 A N 3.493 126.386 122.820 0.121 0.000 2.401 281 A HA 0.216 4.477 4.320 -0.099 0.000 0.259 281 A C 0.975 178.658 177.584 0.165 0.000 1.103 281 A CA 0.137 52.265 52.037 0.152 0.000 0.789 281 A CB 0.423 19.518 19.000 0.159 0.000 1.035 281 A HN 1.011 nan 8.150 nan 0.000 0.491 282 S N 1.894 117.704 115.700 0.183 0.000 2.496 282 S HA 0.101 4.512 4.470 -0.099 0.000 0.224 282 S C 1.060 175.754 174.600 0.157 0.000 0.996 282 S CA 0.680 58.982 58.200 0.170 0.000 0.927 282 S CB 0.075 63.381 63.200 0.177 0.000 0.774 282 S HN 1.288 nan 8.310 nan 0.000 0.524 283 G N 2.058 110.973 108.800 0.191 0.000 4.644 283 G HA2 0.532 4.433 3.960 -0.099 0.000 0.307 283 G HA3 0.532 4.433 3.960 -0.099 0.000 0.307 283 G C -0.194 174.828 174.900 0.203 0.000 1.331 283 G CA -0.179 45.035 45.100 0.191 0.000 1.059 283 G HN 0.558 nan 8.290 nan 0.000 0.590 284 V N -2.174 117.845 119.914 0.174 0.000 3.046 284 V HA 0.596 4.657 4.120 -0.099 0.000 0.316 284 V C 1.312 177.478 176.094 0.120 0.000 1.104 284 V CA -0.960 61.458 62.300 0.196 0.000 1.006 284 V CB 1.746 33.751 31.823 0.304 0.000 1.058 284 V HN 0.086 nan 8.190 nan 0.000 0.440 285 L N 2.282 123.585 121.223 0.133 0.000 2.083 285 L HA -0.017 4.264 4.340 -0.099 0.000 0.209 285 L C 2.300 179.180 176.870 0.016 0.000 1.083 285 L CA 3.019 57.922 54.840 0.103 0.000 0.752 285 L CB -0.700 41.446 42.059 0.144 0.000 0.899 285 L HN 1.098 nan 8.230 nan 0.000 0.433 286 T N -5.650 108.833 114.554 -0.117 0.000 3.169 286 T HA 0.003 4.293 4.350 -0.099 0.000 0.250 286 T C 1.515 176.151 174.700 -0.105 0.000 1.111 286 T CA 0.705 62.686 62.100 -0.199 0.000 1.010 286 T CB -0.752 67.830 68.868 -0.477 0.000 0.984 286 T HN 0.278 nan 8.240 nan 0.000 0.537 287 T N 1.872 116.402 114.554 -0.041 0.000 2.674 287 T HA -0.145 4.146 4.350 -0.099 0.000 0.265 287 T C 2.214 176.936 174.700 0.038 0.000 1.039 287 T CA 1.753 63.867 62.100 0.024 0.000 1.150 287 T CB -0.651 68.255 68.868 0.063 0.000 0.864 287 T HN 0.557 nan 8.240 nan 0.000 0.427 288 S N -0.214 115.488 115.700 0.003 0.000 2.355 288 S HA -0.143 4.268 4.470 -0.099 0.000 0.222 288 S C 2.440 177.072 174.600 0.054 0.000 1.031 288 S CA 1.408 59.611 58.200 0.004 0.000 0.993 288 S CB -0.923 62.185 63.200 -0.154 0.000 0.859 288 S HN 0.661 nan 8.310 nan 0.000 0.453 289 C N 1.231 120.534 119.300 0.005 0.000 2.453 289 C HA 0.161 4.561 4.460 -0.099 0.000 0.277 289 C C 2.850 177.896 174.990 0.093 0.000 1.262 289 C CA 0.980 60.017 59.018 0.032 0.000 1.718 289 C CB -1.800 25.919 27.740 -0.033 0.000 2.031 289 C HN 0.708 nan 8.230 nan 0.000 0.480 290 G N 0.743 109.608 108.800 0.107 0.000 2.459 290 G HA2 -0.263 3.637 3.960 -0.099 0.000 0.217 290 G HA3 -0.263 3.637 3.960 -0.099 0.000 0.217 290 G C 1.499 176.488 174.900 0.148 0.000 1.183 290 G CA 1.252 46.425 45.100 0.121 0.000 0.776 290 G HN 0.588 nan 8.290 nan 0.000 0.552 291 N N 0.274 119.065 118.700 0.152 0.000 2.166 291 N HA -0.076 4.605 4.740 -0.099 0.000 0.186 291 N C 2.397 177.954 175.510 0.079 0.000 1.019 291 N CA 1.595 54.744 53.050 0.166 0.000 0.856 291 N CB -0.687 37.801 38.487 0.003 0.000 0.993 291 N HN 0.275 nan 8.380 nan 0.000 0.426 292 T N 1.490 116.098 114.554 0.091 0.000 2.737 292 T HA 0.011 4.302 4.350 -0.099 0.000 0.265 292 T C 2.112 176.892 174.700 0.134 0.000 1.038 292 T CA 0.644 62.811 62.100 0.112 0.000 1.144 292 T CB -0.270 68.723 68.868 0.209 0.000 0.866 292 T HN 0.127 nan 8.240 nan 0.000 0.434 293 L N 0.628 121.914 121.223 0.104 0.000 2.046 293 L HA -0.125 4.156 4.340 -0.099 0.000 0.208 293 L C 2.916 179.878 176.870 0.153 0.000 1.077 293 L CA 1.271 56.163 54.840 0.087 0.000 0.747 293 L CB -0.965 41.106 42.059 0.020 0.000 0.896 293 L HN 0.291 nan 8.230 nan 0.000 0.432 294 T N -1.487 113.178 114.554 0.185 0.000 2.812 294 T HA -0.201 4.090 4.350 -0.099 0.000 0.264 294 T C 2.017 176.909 174.700 0.320 0.000 1.042 294 T CA 1.269 63.506 62.100 0.228 0.000 1.140 294 T CB -0.406 68.620 68.868 0.263 0.000 0.870 294 T HN 0.444 nan 8.240 nan 0.000 0.445 295 C N 0.799 120.348 119.300 0.415 0.000 2.413 295 C HA -0.129 4.272 4.460 -0.099 0.000 0.276 295 C C 2.389 177.530 174.990 0.252 0.000 1.236 295 C CA 0.713 59.955 59.018 0.373 0.000 1.735 295 C CB -1.359 26.470 27.740 0.147 0.000 2.031 295 C HN 0.664 nan 8.230 nan 0.000 0.474 296 Y N 0.800 121.158 120.300 0.097 0.000 2.200 296 Y HA -0.082 4.409 4.550 -0.098 0.000 0.290 296 Y C 2.153 178.068 175.900 0.025 0.000 1.137 296 Y CA 1.974 60.108 58.100 0.058 0.000 1.163 296 Y CB -0.558 37.922 38.460 0.033 0.000 0.988 296 Y HN 0.333 nan 8.280 nan 0.000 0.518 297 L N 1.179 122.461 121.223 0.099 0.000 1.970 297 L HA -0.208 4.072 4.340 -0.099 0.000 0.212 297 L C 2.127 178.901 176.870 -0.159 0.000 1.071 297 L CA 2.062 56.847 54.840 -0.093 0.000 0.751 297 L CB -0.961 41.025 42.059 -0.122 0.000 0.889 297 L HN 0.160 nan 8.230 nan 0.000 0.432 298 K N -0.542 119.831 120.400 -0.045 0.000 2.057 298 K HA -0.093 4.168 4.320 -0.099 0.000 0.207 298 K C 2.065 178.671 176.600 0.010 0.000 1.049 298 K CA 1.383 57.649 56.287 -0.036 0.000 0.931 298 K CB -0.432 32.136 32.500 0.113 0.000 0.714 298 K HN 0.499 nan 8.250 nan 0.000 0.440 299 A N 1.107 123.933 122.820 0.009 0.000 1.898 299 A HA -0.130 4.131 4.320 -0.099 0.000 0.216 299 A C 2.234 179.832 177.584 0.024 0.000 1.181 299 A CA 1.708 53.778 52.037 0.056 0.000 0.620 299 A CB -0.506 18.600 19.000 0.177 0.000 0.819 299 A HN 0.163 nan 8.150 nan 0.000 0.442 300 S N -0.008 115.588 115.700 -0.174 0.000 2.370 300 S HA -0.081 4.329 4.470 -0.099 0.000 0.226 300 S C 2.297 176.832 174.600 -0.107 0.000 1.033 300 S CA 1.273 59.336 58.200 -0.228 0.000 1.011 300 S CB -0.463 62.449 63.200 -0.480 0.000 0.852 300 S HN 0.795 nan 8.310 nan 0.000 0.457 301 A N 1.415 124.189 122.820 -0.077 0.000 1.898 301 A HA 0.163 4.423 4.320 -0.099 0.000 0.216 301 A C 2.325 179.953 177.584 0.074 0.000 1.181 301 A CA 1.608 53.661 52.037 0.027 0.000 0.620 301 A CB -0.979 18.046 19.000 0.042 0.000 0.819 301 A HN 0.516 nan 8.150 nan 0.000 0.442 302 A N -1.235 121.641 122.820 0.093 0.000 2.015 302 A HA -0.103 4.157 4.320 -0.099 0.000 0.219 302 A C 2.200 179.814 177.584 0.050 0.000 1.163 302 A CA 1.491 53.470 52.037 -0.097 0.000 0.646 302 A CB -1.111 17.514 19.000 -0.625 0.000 0.806 302 A HN 0.586 nan 8.150 nan 0.000 0.448 303 C N -0.783 118.615 119.300 0.163 0.000 2.440 303 C HA -0.053 4.348 4.460 -0.099 0.000 0.278 303 C C 2.871 177.865 174.990 0.006 0.000 1.295 303 C CA 0.976 60.106 59.018 0.186 0.000 1.738 303 C CB -1.201 26.616 27.740 0.127 0.000 1.987 303 C HN 0.611 nan 8.230 nan 0.000 0.492 304 R N 1.249 121.660 120.500 -0.148 0.000 2.062 304 R HA -0.036 4.244 4.340 -0.099 0.000 0.229 304 R C 2.489 178.541 176.300 -0.415 0.000 1.128 304 R CA 1.464 57.357 56.100 -0.345 0.000 0.960 304 R CB -0.675 29.257 30.300 -0.614 0.000 0.855 304 R HN 0.490 nan 8.270 nan 0.000 0.432 305 A N 1.703 124.269 122.820 -0.424 0.000 1.927 305 A HA -0.191 4.069 4.320 -0.099 0.000 0.220 305 A C 2.312 179.878 177.584 -0.029 0.000 1.185 305 A CA 2.031 53.996 52.037 -0.121 0.000 0.639 305 A CB -0.636 18.340 19.000 -0.039 0.000 0.820 305 A HN 0.427 nan 8.150 nan 0.000 0.451 306 A N -1.569 121.248 122.820 -0.005 0.000 2.208 306 A HA 0.227 4.487 4.320 -0.099 0.000 0.209 306 A C 1.039 178.640 177.584 0.028 0.000 1.161 306 A CA 0.918 52.980 52.037 0.041 0.000 0.782 306 A CB -0.411 18.664 19.000 0.124 0.000 0.816 306 A HN 0.547 nan 8.150 nan 0.000 0.477 307 K N -1.361 119.043 120.400 0.005 0.000 3.071 307 K HA -0.164 4.096 4.320 -0.099 0.000 0.265 307 K C -0.965 175.645 176.600 0.018 0.000 1.060 307 K CA 0.239 56.531 56.287 0.008 0.000 0.767 307 K CB -1.970 30.541 32.500 0.017 0.000 1.241 307 K HN 0.322 nan 8.250 nan 0.000 0.486 308 L N 1.795 123.036 121.223 0.031 0.000 2.490 308 L HA -0.009 4.272 4.340 -0.099 0.000 0.274 308 L C 1.042 177.921 176.870 0.015 0.000 1.201 308 L CA 1.004 55.865 54.840 0.035 0.000 0.869 308 L CB 0.393 42.492 42.059 0.066 0.000 1.123 308 L HN 0.094 nan 8.230 nan 0.000 0.484 309 Q N 2.392 122.195 119.800 0.006 0.000 2.256 309 Q HA 0.113 4.394 4.340 -0.099 0.000 0.254 309 Q C -0.128 175.861 176.000 -0.019 0.000 0.916 309 Q CA -0.488 55.311 55.803 -0.006 0.000 0.932 309 Q CB 0.967 29.699 28.738 -0.010 0.000 1.207 309 Q HN 0.527 nan 8.270 nan 0.000 0.426 310 D N 1.098 121.486 120.400 -0.019 0.000 2.735 310 D HA -0.185 4.396 4.640 -0.099 0.000 0.235 310 D C -1.073 175.206 176.300 -0.036 0.000 1.175 310 D CA 0.252 54.236 54.000 -0.028 0.000 0.683 310 D CB -0.889 39.887 40.800 -0.041 0.000 1.008 310 D HN 0.509 nan 8.370 nan 0.000 0.416 311 C N 1.384 120.671 119.300 -0.021 0.000 2.629 311 C HA 0.401 4.802 4.460 -0.099 0.000 0.410 311 C C 0.867 175.849 174.990 -0.013 0.000 1.339 311 C CA 0.017 59.022 59.018 -0.023 0.000 1.810 311 C CB 0.032 27.768 27.740 -0.006 0.000 2.549 311 C HN 0.440 nan 8.230 nan 0.000 0.589 312 T N 6.695 121.232 114.554 -0.029 0.000 2.786 312 T HA 0.469 4.759 4.350 -0.099 0.000 0.283 312 T C -0.252 174.458 174.700 0.016 0.000 0.992 312 T CA -0.233 61.877 62.100 0.016 0.000 0.954 312 T CB 0.890 69.743 68.868 -0.026 0.000 0.934 312 T HN 0.539 nan 8.240 nan 0.000 0.440 313 M N 3.183 122.833 119.600 0.084 0.000 2.472 313 M HA 0.609 5.029 4.480 -0.099 0.000 0.331 313 M C -1.119 175.284 176.300 0.170 0.000 1.170 313 M CA -1.108 54.237 55.300 0.075 0.000 1.009 313 M CB 1.756 34.404 32.600 0.080 0.000 1.672 313 M HN 0.309 nan 8.290 nan 0.000 0.453 314 L N 3.008 124.298 121.223 0.112 0.000 2.376 314 L HA 0.681 4.962 4.340 -0.099 0.000 0.275 314 L C -1.465 175.406 176.870 0.001 0.000 0.987 314 L CA -0.520 54.380 54.840 0.100 0.000 0.828 314 L CB 1.837 43.987 42.059 0.151 0.000 1.249 314 L HN 0.486 nan 8.230 nan 0.000 0.409 315 V N 4.377 124.263 119.914 -0.046 0.000 2.531 315 V HA 0.555 4.616 4.120 -0.099 0.000 0.301 315 V C -0.765 175.143 176.094 -0.311 0.000 1.034 315 V CA -0.625 61.627 62.300 -0.080 0.000 0.865 315 V CB 1.905 33.777 31.823 0.082 0.000 0.995 315 V HN 0.789 nan 8.190 nan 0.000 0.424 316 N N 3.773 122.223 118.700 -0.417 0.000 2.682 316 N HA 0.614 5.295 4.740 -0.099 0.000 0.252 316 N C 0.604 175.904 175.510 -0.351 0.000 1.081 316 N CA 0.559 53.105 53.050 -0.839 0.000 0.844 316 N CB 1.677 39.508 38.487 -1.093 0.000 1.167 316 N HN 1.071 nan 8.380 nan 0.000 0.523 317 G N 2.352 111.105 108.800 -0.078 0.000 2.596 317 G HA2 -0.403 3.498 3.960 -0.099 0.000 0.304 317 G HA3 -0.403 3.498 3.960 -0.099 0.000 0.304 317 G C 0.514 175.250 174.900 -0.273 0.000 1.189 317 G CA 0.745 45.826 45.100 -0.032 0.000 0.986 317 G HN 0.594 nan 8.290 nan 0.000 0.548 318 D N 1.159 121.306 120.400 -0.421 0.000 2.340 318 D HA 0.145 4.725 4.640 -0.099 0.000 0.220 318 D C 0.483 176.649 176.300 -0.224 0.000 1.039 318 D CA 0.883 54.458 54.000 -0.709 0.000 0.866 318 D CB -0.012 40.350 40.800 -0.729 0.000 0.913 318 D HN 0.421 nan 8.370 nan 0.000 0.523 319 D N 0.581 120.901 120.400 -0.133 0.000 2.280 319 D HA 0.300 4.881 4.640 -0.099 0.000 0.243 319 D C -1.094 175.184 176.300 -0.036 0.000 1.129 319 D CA -0.615 53.355 54.000 -0.051 0.000 0.848 319 D CB 1.128 41.888 40.800 -0.066 0.000 1.107 319 D HN 0.014 nan 8.370 nan 0.000 0.471 320 L N 5.096 126.347 121.223 0.048 0.000 2.381 320 L HA 0.420 4.701 4.340 -0.099 0.000 0.274 320 L C -1.383 175.492 176.870 0.009 0.000 0.988 320 L CA -0.675 54.202 54.840 0.062 0.000 0.824 320 L CB 1.812 43.983 42.059 0.188 0.000 1.263 320 L HN 0.143 nan 8.230 nan 0.000 0.410 321 V N 3.763 123.639 119.914 -0.064 0.000 2.604 321 V HA 0.769 4.830 4.120 -0.099 0.000 0.305 321 V C -0.512 175.421 176.094 -0.267 0.000 1.043 321 V CA -0.861 61.339 62.300 -0.167 0.000 0.888 321 V CB 1.668 33.428 31.823 -0.106 0.000 0.995 321 V HN 0.465 nan 8.190 nan 0.000 0.429 322 V N 5.033 124.599 119.914 -0.580 0.000 2.540 322 V HA 0.578 4.639 4.120 -0.099 0.000 0.302 322 V C -0.424 175.384 176.094 -0.477 0.000 1.035 322 V CA -0.351 61.577 62.300 -0.620 0.000 0.873 322 V CB 1.861 33.021 31.823 -1.106 0.000 0.992 322 V HN 0.781 nan 8.190 nan 0.000 0.428 323 I N 4.966 125.399 120.570 -0.229 0.000 2.436 323 I HA 0.687 4.797 4.170 -0.099 0.000 0.289 323 I C -0.001 176.038 176.117 -0.130 0.000 1.010 323 I CA -0.313 60.910 61.300 -0.127 0.000 1.098 323 I CB 1.723 39.698 38.000 -0.042 0.000 1.266 323 I HN 0.902 nan 8.210 nan 0.000 0.434 324 C N 2.539 121.764 119.300 -0.124 0.000 3.295 324 C HA 0.589 4.989 4.460 -0.099 0.000 0.370 324 C C -0.589 174.323 174.990 -0.130 0.000 1.974 324 C CA -0.866 58.092 59.018 -0.099 0.000 1.282 324 C CB 1.737 29.457 27.740 -0.034 0.000 2.380 324 C HN 0.602 nan 8.230 nan 0.000 0.443 325 E N 1.789 121.936 120.200 -0.089 0.000 2.259 325 E HA 0.329 4.619 4.350 -0.099 0.000 0.281 325 E C -0.031 176.546 176.600 -0.039 0.000 1.027 325 E CA 0.446 56.794 56.400 -0.085 0.000 0.838 325 E CB 1.714 31.376 29.700 -0.062 0.000 1.066 325 E HN 0.694 nan 8.360 nan 0.000 0.401 326 S N 1.604 117.290 115.700 -0.024 0.000 2.572 326 S HA 0.283 4.694 4.470 -0.099 0.000 0.279 326 S C 0.392 175.008 174.600 0.026 0.000 1.341 326 S CA 0.098 58.331 58.200 0.055 0.000 1.043 326 S CB 0.552 63.831 63.200 0.133 0.000 0.887 326 S HN 0.525 nan 8.310 nan 0.000 0.516 327 A N 3.229 126.074 122.820 0.041 0.000 2.594 327 A HA 0.661 4.922 4.320 -0.099 0.000 0.287 327 A C 0.821 178.414 177.584 0.015 0.000 1.227 327 A CA 0.209 52.257 52.037 0.018 0.000 0.952 327 A CB -0.819 18.191 19.000 0.015 0.000 1.161 327 A HN 1.893 nan 8.150 nan 0.000 0.524 328 G N -1.103 107.708 108.800 0.018 0.000 2.662 328 G HA2 0.048 3.948 3.960 -0.099 0.000 0.686 328 G HA3 0.048 3.948 3.960 -0.099 0.000 0.686 328 G C 0.635 175.552 174.900 0.028 0.000 1.271 328 G CA 0.215 45.309 45.100 -0.009 0.000 0.816 328 G HN 1.247 nan 8.290 nan 0.000 0.608 329 T N -2.162 112.386 114.554 -0.010 0.000 2.867 329 T HA -0.094 4.196 4.350 -0.099 0.000 0.268 329 T C 1.966 176.707 174.700 0.069 0.000 1.057 329 T CA 2.155 64.290 62.100 0.059 0.000 1.136 329 T CB -0.087 68.772 68.868 -0.015 0.000 0.874 329 T HN 0.753 nan 8.240 nan 0.000 0.466 330 Q N 0.295 120.113 119.800 0.030 0.000 2.049 330 Q HA -0.129 4.152 4.340 -0.099 0.000 0.198 330 Q C 2.248 178.261 176.000 0.022 0.000 0.971 330 Q CA 1.393 57.209 55.803 0.022 0.000 0.833 330 Q CB -0.034 28.709 28.738 0.009 0.000 0.896 330 Q HN 0.516 nan 8.270 nan 0.000 0.434 331 E N 0.978 121.191 120.200 0.022 0.000 2.150 331 E HA -0.135 4.155 4.350 -0.099 0.000 0.193 331 E C 1.637 178.250 176.600 0.022 0.000 0.985 331 E CA 0.835 57.246 56.400 0.018 0.000 0.814 331 E CB -0.176 29.533 29.700 0.014 0.000 0.752 331 E HN 0.404 nan 8.360 nan 0.000 0.466 332 D N 0.950 121.377 120.400 0.045 0.000 2.097 332 D HA -0.113 4.467 4.640 -0.099 0.000 0.195 332 D C 1.866 178.165 176.300 -0.002 0.000 0.989 332 D CA 1.700 55.727 54.000 0.044 0.000 0.827 332 D CB -0.296 40.586 40.800 0.137 0.000 0.966 332 D HN 0.172 nan 8.370 nan 0.000 0.456 333 A N 0.838 123.669 122.820 0.018 0.000 1.933 333 A HA -0.053 4.208 4.320 -0.099 0.000 0.218 333 A C 2.277 179.847 177.584 -0.023 0.000 1.175 333 A CA 2.261 54.293 52.037 -0.008 0.000 0.628 333 A CB -0.669 18.340 19.000 0.015 0.000 0.814 333 A HN 0.243 nan 8.150 nan 0.000 0.444 334 A N -0.813 122.001 122.820 -0.010 0.000 1.873 334 A HA -0.043 4.218 4.320 -0.099 0.000 0.215 334 A C 2.437 180.012 177.584 -0.014 0.000 1.186 334 A CA 1.925 53.956 52.037 -0.009 0.000 0.616 334 A CB -0.987 18.013 19.000 -0.001 0.000 0.823 334 A HN 0.425 nan 8.150 nan 0.000 0.442 335 S N -0.289 115.400 115.700 -0.017 0.000 2.374 335 S HA -0.158 4.252 4.470 -0.099 0.000 0.227 335 S C 1.827 176.404 174.600 -0.038 0.000 1.037 335 S CA 1.597 59.787 58.200 -0.016 0.000 1.024 335 S CB -0.442 62.748 63.200 -0.016 0.000 0.861 335 S HN 0.493 nan 8.310 nan 0.000 0.456 336 L N 0.395 121.544 121.223 -0.123 0.000 2.156 336 L HA -0.035 4.246 4.340 -0.099 0.000 0.208 336 L C 2.704 179.551 176.870 -0.039 0.000 1.095 336 L CA 0.963 55.674 54.840 -0.215 0.000 0.770 336 L CB -0.254 41.584 42.059 -0.368 0.000 0.914 336 L HN 0.227 nan 8.230 nan 0.000 0.439 337 R N -0.853 119.632 120.500 -0.023 0.000 2.081 337 R HA -0.138 4.142 4.340 -0.099 0.000 0.235 337 R C 2.177 178.485 176.300 0.013 0.000 1.131 337 R CA 1.294 57.397 56.100 0.004 0.000 0.960 337 R CB -0.238 30.058 30.300 -0.006 0.000 0.856 337 R HN 0.186 nan 8.270 nan 0.000 0.436 338 V N 0.572 120.494 119.914 0.012 0.000 2.307 338 V HA -0.249 3.812 4.120 -0.099 0.000 0.245 338 V C 1.903 177.994 176.094 -0.006 0.000 1.045 338 V CA 1.756 64.055 62.300 -0.002 0.000 1.024 338 V CB -0.608 31.217 31.823 0.004 0.000 0.651 338 V HN 0.246 nan 8.190 nan 0.000 0.449 339 F N 1.633 121.522 119.950 -0.102 0.000 2.063 339 F HA -0.305 4.162 4.527 -0.099 0.000 0.298 339 F C 2.456 178.181 175.800 -0.124 0.000 1.109 339 F CA 2.593 60.525 58.000 -0.113 0.000 1.212 339 F CB -0.639 38.279 39.000 -0.137 0.000 0.973 339 F HN 0.129 nan 8.300 nan 0.000 0.480 340 T N -0.163 114.453 114.554 0.103 0.000 2.788 340 T HA -0.184 4.107 4.350 -0.099 0.000 0.268 340 T C 1.683 176.352 174.700 -0.052 0.000 1.044 340 T CA 1.670 63.830 62.100 0.100 0.000 1.139 340 T CB -0.341 68.666 68.868 0.232 0.000 0.867 340 T HN 0.395 nan 8.240 nan 0.000 0.454 341 E N 0.981 121.132 120.200 -0.082 0.000 2.077 341 E HA -0.060 4.231 4.350 -0.099 0.000 0.193 341 E C 2.521 178.973 176.600 -0.247 0.000 0.989 341 E CA 1.018 57.343 56.400 -0.126 0.000 0.800 341 E CB -0.210 29.433 29.700 -0.096 0.000 0.746 341 E HN 0.481 nan 8.360 nan 0.000 0.452 342 A N 1.140 123.754 122.820 -0.344 0.000 1.858 342 A HA -0.196 4.065 4.320 -0.099 0.000 0.216 342 A C 2.156 179.256 177.584 -0.807 0.000 1.190 342 A CA 1.316 52.993 52.037 -0.599 0.000 0.617 342 A CB -0.357 18.341 19.000 -0.503 0.000 0.827 342 A HN 0.115 nan 8.150 nan 0.000 0.443 343 M N -0.233 119.022 119.600 -0.574 0.000 2.082 343 M HA -0.144 4.277 4.480 -0.099 0.000 0.258 343 M C 2.231 178.431 176.300 -0.166 0.000 1.069 343 M CA 2.200 57.300 55.300 -0.332 0.000 1.102 343 M CB -2.090 30.239 32.600 -0.452 0.000 1.336 343 M HN 0.459 nan 8.290 nan 0.000 0.404 344 T N 0.284 114.746 114.554 -0.153 0.000 2.684 344 T HA -0.158 4.133 4.350 -0.099 0.000 0.267 344 T C 1.966 176.591 174.700 -0.125 0.000 1.036 344 T CA 1.368 63.415 62.100 -0.088 0.000 1.148 344 T CB -0.244 68.585 68.868 -0.065 0.000 0.863 344 T HN 0.385 nan 8.240 nan 0.000 0.436 345 R N -0.098 120.265 120.500 -0.230 0.000 2.120 345 R HA -0.065 4.215 4.340 -0.099 0.000 0.234 345 R C 1.786 178.007 176.300 -0.133 0.000 1.123 345 R CA 1.122 57.089 56.100 -0.221 0.000 0.975 345 R CB -0.277 29.837 30.300 -0.311 0.000 0.866 345 R HN 0.450 nan 8.270 nan 0.000 0.446 346 Y N 0.253 120.479 120.300 -0.124 0.000 2.529 346 Y HA -0.015 4.475 4.550 -0.099 0.000 0.290 346 Y C 1.286 177.116 175.900 -0.116 0.000 1.177 346 Y CA 0.215 58.229 58.100 -0.143 0.000 1.305 346 Y CB -0.178 38.220 38.460 -0.103 0.000 1.047 346 Y HN 0.203 nan 8.280 nan 0.000 0.522 347 S N -2.345 113.376 115.700 0.035 0.000 2.417 347 S HA -0.154 4.257 4.470 -0.099 0.000 0.260 347 S C 0.352 174.956 174.600 0.007 0.000 1.333 347 S CA 0.338 58.542 58.200 0.006 0.000 1.219 347 S CB -1.935 61.259 63.200 -0.010 0.000 1.510 347 S HN 0.671 nan 8.310 nan 0.000 0.656 348 A N 2.177 125.016 122.820 0.032 0.000 3.232 348 A HA 0.687 4.948 4.320 -0.099 0.000 0.312 348 A C -1.888 175.803 177.584 0.179 0.000 1.185 348 A CA -1.263 50.823 52.037 0.082 0.000 1.011 348 A CB 0.302 19.377 19.000 0.124 0.000 1.096 348 A HN 0.525 nan 8.150 nan 0.000 0.543 349 P HA 0.253 nan 4.420 nan 0.000 0.272 349 P C -2.924 174.433 177.300 0.096 0.000 1.230 349 P CA -1.253 61.901 63.100 0.090 0.000 0.788 349 P CB 0.556 32.241 31.700 -0.025 0.000 0.949 350 P HA 0.098 nan 4.420 nan 0.000 0.277 350 P C 0.719 177.959 177.300 -0.100 0.000 1.240 350 P CA 0.073 63.087 63.100 -0.144 0.000 0.798 350 P CB 0.851 32.447 31.700 -0.172 0.000 0.979 351 G N 2.194 110.927 108.800 -0.112 0.000 2.670 351 G HA2 -0.023 3.877 3.960 -0.099 0.000 0.215 351 G HA3 -0.023 3.877 3.960 -0.099 0.000 0.215 351 G C -0.168 174.692 174.900 -0.067 0.000 1.359 351 G CA 0.166 45.228 45.100 -0.064 0.000 0.897 351 G HN 0.463 nan 8.290 nan 0.000 0.552 352 D N 2.511 122.869 120.400 -0.071 0.000 2.343 352 D HA 0.309 4.890 4.640 -0.099 0.000 0.255 352 D C -2.060 174.192 176.300 -0.080 0.000 1.187 352 D CA -0.939 53.027 54.000 -0.058 0.000 0.875 352 D CB 1.308 42.084 40.800 -0.039 0.000 1.136 352 D HN 0.070 nan 8.370 nan 0.000 0.469 353 P HA 0.164 nan 4.420 nan 0.000 0.271 353 P C -2.432 174.860 177.300 -0.013 0.000 1.218 353 P CA -1.192 61.890 63.100 -0.030 0.000 0.780 353 P CB -0.308 31.388 31.700 -0.007 0.000 0.901 354 P HA 0.137 nan 4.420 nan 0.000 0.271 354 P C -0.531 176.754 177.300 -0.025 0.000 1.216 354 P CA 0.198 63.322 63.100 0.040 0.000 0.771 354 P CB 0.858 32.607 31.700 0.081 0.000 0.864 355 Q N 3.213 123.018 119.800 0.009 0.000 2.312 355 Q HA 0.388 4.669 4.340 -0.099 0.000 0.263 355 Q C -2.339 173.655 176.000 -0.010 0.000 0.995 355 Q CA -2.107 53.691 55.803 -0.007 0.000 0.853 355 Q CB 1.735 30.482 28.738 0.015 0.000 1.300 355 Q HN 0.334 nan 8.270 nan 0.000 0.448 356 P HA 0.037 nan 4.420 nan 0.000 0.271 356 P C -1.013 176.148 177.300 -0.232 0.000 1.216 356 P CA 0.171 63.177 63.100 -0.157 0.000 0.771 356 P CB 0.722 32.326 31.700 -0.160 0.000 0.864 357 E N 2.117 122.129 120.200 -0.314 0.000 2.248 357 E HA 0.224 4.514 4.350 -0.099 0.000 0.267 357 E C -0.664 175.768 176.600 -0.281 0.000 0.877 357 E CA -0.384 55.886 56.400 -0.218 0.000 0.759 357 E CB 1.601 31.281 29.700 -0.033 0.000 1.182 357 E HN 0.429 nan 8.360 nan 0.000 0.418 358 Y N 0.000 120.446 120.300 0.243 0.000 2.660 358 Y HA 0.214 4.705 4.550 -0.099 0.000 0.254 358 Y C 0.100 176.243 175.900 0.405 0.000 1.176 358 Y CA -0.451 57.849 58.100 0.334 0.000 1.195 358 Y CB 0.966 39.527 38.460 0.169 0.000 1.190 358 Y HN 0.245 nan 8.280 nan 0.000 0.535 359 D N 0.270 120.837 120.400 0.278 0.000 2.686 359 D HA 0.124 4.705 4.640 -0.099 0.000 0.249 359 D C 0.386 176.442 176.300 -0.406 0.000 1.260 359 D CA -0.378 53.625 54.000 0.005 0.000 0.910 359 D CB 1.817 42.637 40.800 0.033 0.000 1.323 359 D HN 0.108 nan 8.370 nan 0.000 0.561 360 L N 4.109 124.750 121.223 -0.971 0.000 2.131 360 L HA 0.007 4.288 4.340 -0.099 0.000 0.210 360 L C 1.595 178.145 176.870 -0.534 0.000 1.092 360 L CA 1.900 56.041 54.840 -1.165 0.000 0.759 360 L CB -0.263 40.884 42.059 -1.520 0.000 0.903 360 L HN 0.517 nan 8.230 nan 0.000 0.435 361 E N -0.718 119.267 120.200 -0.358 0.000 2.338 361 E HA -0.149 4.142 4.350 -0.099 0.000 0.197 361 E C 1.900 178.411 176.600 -0.148 0.000 1.007 361 E CA 0.810 57.087 56.400 -0.205 0.000 0.849 361 E CB -0.123 29.499 29.700 -0.129 0.000 0.774 361 E HN 0.532 nan 8.360 nan 0.000 0.506 362 L N 0.819 121.954 121.223 -0.147 0.000 2.592 362 L HA 0.186 4.467 4.340 -0.099 0.000 0.227 362 L C 0.613 177.434 176.870 -0.081 0.000 1.127 362 L CA -0.123 54.667 54.840 -0.084 0.000 0.884 362 L CB 0.262 42.295 42.059 -0.043 0.000 1.065 362 L HN 0.026 nan 8.230 nan 0.000 0.457 363 I N 0.136 120.631 120.570 -0.124 0.000 2.325 363 I HA 0.111 4.221 4.170 -0.099 0.000 0.291 363 I C 0.066 176.142 176.117 -0.068 0.000 1.019 363 I CA 0.063 61.309 61.300 -0.090 0.000 1.302 363 I CB 1.397 39.323 38.000 -0.124 0.000 1.401 363 I HN -0.087 nan 8.210 nan 0.000 0.485 364 T N 5.088 119.623 114.554 -0.032 0.000 2.767 364 T HA 0.447 4.737 4.350 -0.099 0.000 0.288 364 T C -0.179 174.520 174.700 -0.002 0.000 0.963 364 T CA -0.547 61.546 62.100 -0.011 0.000 1.019 364 T CB 0.945 69.815 68.868 0.003 0.000 0.923 364 T HN 0.745 nan 8.240 nan 0.000 0.468 365 S N 0.966 116.668 115.700 0.004 0.000 2.572 365 S HA 0.376 4.786 4.470 -0.099 0.000 0.274 365 S C -0.004 174.608 174.600 0.021 0.000 1.150 365 S CA -0.817 57.385 58.200 0.002 0.000 0.944 365 S CB 0.444 63.630 63.200 -0.024 0.000 1.071 365 S HN 0.908 nan 8.310 nan 0.000 0.479 366 C N 2.512 121.824 119.300 0.021 0.000 4.167 366 C HA -0.158 4.243 4.460 -0.099 0.000 0.302 366 C C 1.433 176.495 174.990 0.121 0.000 1.384 366 C CA 0.824 59.875 59.018 0.055 0.000 2.041 366 C CB -3.269 24.493 27.740 0.035 0.000 1.303 366 C HN 1.780 nan 8.230 nan 0.000 0.718 367 S N -1.829 113.933 115.700 0.103 0.000 3.380 367 S HA -0.198 4.213 4.470 -0.099 0.000 0.300 367 S C 0.216 174.899 174.600 0.137 0.000 1.255 367 S CA 1.335 59.605 58.200 0.117 0.000 0.963 367 S CB -0.873 62.416 63.200 0.149 0.000 1.106 367 S HN 1.089 nan 8.310 nan 0.000 0.629 368 S N 1.858 117.639 115.700 0.135 0.000 2.549 368 S HA 0.673 5.083 4.470 -0.099 0.000 0.280 368 S C -0.478 174.162 174.600 0.068 0.000 1.109 368 S CA -1.029 57.270 58.200 0.164 0.000 0.905 368 S CB 1.740 65.105 63.200 0.274 0.000 1.081 368 S HN 0.541 nan 8.310 nan 0.000 0.477 369 N N -0.069 118.655 118.700 0.039 0.000 2.292 369 N HA 0.481 5.162 4.740 -0.099 0.000 0.303 369 N C -1.104 174.352 175.510 -0.091 0.000 1.140 369 N CA -0.638 52.388 53.050 -0.040 0.000 0.788 369 N CB 1.200 39.653 38.487 -0.056 0.000 1.361 369 N HN 0.314 nan 8.380 nan 0.000 0.489 370 V N 0.694 120.521 119.914 -0.144 0.000 2.572 370 V HA 0.244 4.305 4.120 -0.099 0.000 0.291 370 V C 0.668 176.626 176.094 -0.227 0.000 1.039 370 V CA 0.088 62.275 62.300 -0.189 0.000 1.055 370 V CB 0.587 32.294 31.823 -0.193 0.000 0.969 370 V HN 0.848 nan 8.190 nan 0.000 0.482 371 S N 3.185 118.646 115.700 -0.399 0.000 2.740 371 S HA 0.814 5.225 4.470 -0.099 0.000 0.300 371 S C -1.195 173.229 174.600 -0.293 0.000 1.147 371 S CA -0.505 57.486 58.200 -0.348 0.000 0.871 371 S CB 2.089 65.076 63.200 -0.356 0.000 1.173 371 S HN 0.701 nan 8.310 nan 0.000 0.510 372 V N 1.124 120.995 119.914 -0.071 0.000 2.709 372 V HA 0.957 5.018 4.120 -0.099 0.000 0.308 372 V C -0.326 175.753 176.094 -0.024 0.000 1.062 372 V CA 0.265 62.494 62.300 -0.117 0.000 0.901 372 V CB 1.068 32.690 31.823 -0.334 0.000 1.003 372 V HN 1.274 nan 8.190 nan 0.000 0.425 373 A N 5.096 127.784 122.820 -0.221 0.000 2.507 373 A HA 0.897 5.158 4.320 -0.099 0.000 0.284 373 A C -1.203 175.938 177.584 -0.740 0.000 1.281 373 A CA -0.625 51.127 52.037 -0.474 0.000 0.744 373 A CB 1.770 20.287 19.000 -0.805 0.000 1.332 373 A HN 0.946 nan 8.150 nan 0.000 0.454 374 H N 0.352 119.073 119.070 -0.581 0.000 2.637 374 H HA 0.370 4.868 4.556 -0.097 0.000 0.363 374 H C -1.111 173.909 175.328 -0.514 0.000 1.131 374 H CA -0.496 55.237 56.048 -0.524 0.000 1.183 374 H CB 1.917 31.335 29.762 -0.573 0.000 1.637 374 H HN 0.906 nan 8.280 nan 0.000 0.531 375 D N 1.012 121.337 120.400 -0.124 0.000 2.478 375 D HA 0.168 4.748 4.640 -0.099 0.000 0.274 375 D C 1.331 177.735 176.300 0.173 0.000 1.234 375 D CA -0.418 53.580 54.000 -0.004 0.000 1.069 375 D CB 0.253 41.044 40.800 -0.015 0.000 1.113 375 D HN 0.447 nan 8.370 nan 0.000 0.571 376 A N -0.345 122.563 122.820 0.146 0.000 1.978 376 A HA -0.147 4.114 4.320 -0.099 0.000 0.220 376 A C 2.018 179.668 177.584 0.111 0.000 1.170 376 A CA 2.055 54.169 52.037 0.129 0.000 0.636 376 A CB -0.938 18.106 19.000 0.074 0.000 0.810 376 A HN 0.504 nan 8.150 nan 0.000 0.448 377 S N -1.622 114.133 115.700 0.092 0.000 2.603 377 S HA 0.351 4.762 4.470 -0.099 0.000 0.220 377 S C 1.513 176.164 174.600 0.086 0.000 0.967 377 S CA 0.837 59.079 58.200 0.069 0.000 0.920 377 S CB -0.007 63.222 63.200 0.048 0.000 0.773 377 S HN 1.695 nan 8.310 nan 0.000 0.529 378 G N 1.800 110.685 108.800 0.141 0.000 2.179 378 G HA2 -0.319 3.581 3.960 -0.099 0.000 0.260 378 G HA3 -0.319 3.581 3.960 -0.099 0.000 0.260 378 G C 0.092 175.081 174.900 0.150 0.000 0.977 378 G CA 0.324 45.507 45.100 0.138 0.000 0.641 378 G HN 0.542 nan 8.290 nan 0.000 0.533 379 K N 0.934 121.384 120.400 0.083 0.000 2.350 379 K HA 0.403 4.664 4.320 -0.099 0.000 0.279 379 K C 0.810 177.369 176.600 -0.068 0.000 1.027 379 K CA -0.597 55.708 56.287 0.031 0.000 0.969 379 K CB 0.261 32.765 32.500 0.007 0.000 0.954 379 K HN 0.305 nan 8.250 nan 0.000 0.474 380 R N 1.962 122.364 120.500 -0.164 0.000 2.489 380 R HA 0.086 4.367 4.340 -0.099 0.000 0.287 380 R C -0.408 175.653 176.300 -0.398 0.000 1.053 380 R CA -0.227 55.593 56.100 -0.468 0.000 1.036 380 R CB 0.834 30.854 30.300 -0.466 0.000 0.966 380 R HN 0.441 nan 8.270 nan 0.000 0.432 381 V N 2.596 122.233 119.914 -0.461 0.000 2.588 381 V HA 0.456 4.517 4.120 -0.099 0.000 0.304 381 V C -1.255 174.667 176.094 -0.287 0.000 1.042 381 V CA -0.905 61.226 62.300 -0.281 0.000 0.877 381 V CB 1.393 33.129 31.823 -0.145 0.000 0.996 381 V HN 0.594 nan 8.190 nan 0.000 0.425 382 Y N 5.987 126.285 120.300 -0.003 0.000 2.301 382 Y HA 0.760 5.247 4.550 -0.104 0.000 0.325 382 Y C 0.064 176.038 175.900 0.122 0.000 1.203 382 Y CA 0.127 58.232 58.100 0.010 0.000 1.255 382 Y CB 1.444 39.863 38.460 -0.067 0.000 1.232 382 Y HN 0.909 nan 8.280 nan 0.000 0.501 383 Y N -0.283 120.076 120.300 0.098 0.000 2.624 383 Y HA 0.642 5.129 4.550 -0.105 0.000 0.334 383 Y C -2.309 173.652 175.900 0.102 0.000 1.155 383 Y CA -1.908 56.238 58.100 0.076 0.000 1.046 383 Y CB 0.498 38.978 38.460 0.034 0.000 1.316 383 Y HN 0.325 nan 8.280 nan 0.000 0.457 384 L N 2.604 123.882 121.223 0.092 0.000 2.305 384 L HA 0.689 4.969 4.340 -0.099 0.000 0.281 384 L C 0.363 177.418 176.870 0.308 0.000 1.085 384 L CA 0.244 55.138 54.840 0.090 0.000 0.813 384 L CB 0.975 43.120 42.059 0.142 0.000 1.157 384 L HN 1.035 nan 8.230 nan 0.000 0.436 385 T N 4.095 118.782 114.554 0.222 0.000 2.804 385 T HA 0.903 5.194 4.350 -0.099 0.000 0.290 385 T C -0.757 174.077 174.700 0.224 0.000 1.099 385 T CA -0.605 61.705 62.100 0.349 0.000 1.011 385 T CB 1.696 70.743 68.868 0.297 0.000 1.291 385 T HN 0.784 nan 8.240 nan 0.000 0.523 386 R N 0.499 121.072 120.500 0.123 0.000 2.766 386 R HA 0.475 4.756 4.340 -0.099 0.000 0.270 386 R C -1.373 174.773 176.300 -0.255 0.000 1.035 386 R CA -1.004 55.054 56.100 -0.071 0.000 0.911 386 R CB 0.442 30.655 30.300 -0.145 0.000 1.243 386 R HN 0.541 nan 8.270 nan 0.000 0.460 387 D N 1.785 122.034 120.400 -0.252 0.000 2.434 387 D HA 0.044 4.625 4.640 -0.099 0.000 0.252 387 D C -1.396 174.550 176.300 -0.589 0.000 1.185 387 D CA -1.203 52.598 54.000 -0.331 0.000 0.886 387 D CB 1.248 41.935 40.800 -0.188 0.000 1.148 387 D HN 0.332 nan 8.370 nan 0.000 0.483 388 P HA 0.023 nan 4.420 nan 0.000 0.253 388 P C 1.080 178.041 177.300 -0.565 0.000 1.260 388 P CA 0.088 62.489 63.100 -1.164 0.000 0.800 388 P CB 0.316 31.173 31.700 -1.405 0.000 1.162 389 T N -0.450 113.902 114.554 -0.337 0.000 2.652 389 T HA -0.121 4.170 4.350 -0.099 0.000 0.267 389 T C 1.767 176.400 174.700 -0.111 0.000 1.039 389 T CA 2.230 64.232 62.100 -0.164 0.000 1.153 389 T CB -1.064 67.753 68.868 -0.086 0.000 0.863 389 T HN 0.186 nan 8.240 nan 0.000 0.428 390 T N 2.238 116.729 114.554 -0.106 0.000 2.737 390 T HA -0.037 4.254 4.350 -0.099 0.000 0.265 390 T C -0.561 174.094 174.700 -0.074 0.000 1.038 390 T CA 1.089 63.155 62.100 -0.057 0.000 1.144 390 T CB -1.221 67.646 68.868 -0.001 0.000 0.866 390 T HN 0.314 nan 8.240 nan 0.000 0.434 391 P HA -0.047 nan 4.420 nan 0.000 0.216 391 P C 1.438 178.769 177.300 0.052 0.000 1.154 391 P CA 1.043 64.134 63.100 -0.015 0.000 0.865 391 P CB -0.181 31.464 31.700 -0.093 0.000 0.789 392 L N -1.780 119.430 121.223 -0.022 0.000 2.179 392 L HA -0.038 4.242 4.340 -0.099 0.000 0.208 392 L C 2.449 179.357 176.870 0.063 0.000 1.096 392 L CA 1.116 55.974 54.840 0.030 0.000 0.779 392 L CB -1.024 41.014 42.059 -0.036 0.000 0.922 392 L HN -0.057 nan 8.230 nan 0.000 0.443 393 A N 0.493 123.336 122.820 0.039 0.000 1.902 393 A HA -0.201 4.060 4.320 -0.099 0.000 0.217 393 A C 2.375 180.026 177.584 0.112 0.000 1.181 393 A CA 1.429 53.509 52.037 0.072 0.000 0.623 393 A CB -0.411 18.608 19.000 0.031 0.000 0.818 393 A HN 0.321 nan 8.150 nan 0.000 0.443 394 R N -0.633 119.908 120.500 0.068 0.000 2.115 394 R HA 0.003 4.283 4.340 -0.099 0.000 0.230 394 R C 2.406 178.857 176.300 0.253 0.000 1.111 394 R CA 1.029 57.188 56.100 0.098 0.000 0.976 394 R CB -0.394 29.908 30.300 0.003 0.000 0.870 394 R HN 0.505 nan 8.270 nan 0.000 0.445 395 A N 1.343 124.341 122.820 0.296 0.000 1.969 395 A HA -0.043 4.217 4.320 -0.099 0.000 0.218 395 A C 2.359 180.170 177.584 0.379 0.000 1.169 395 A CA 1.432 53.764 52.037 0.492 0.000 0.635 395 A CB -0.465 18.871 19.000 0.561 0.000 0.810 395 A HN 0.364 nan 8.150 nan 0.000 0.445 396 A N -0.997 121.960 122.820 0.228 0.000 1.883 396 A HA -0.209 4.052 4.320 -0.099 0.000 0.217 396 A C 2.116 179.815 177.584 0.192 0.000 1.186 396 A CA 1.448 53.581 52.037 0.161 0.000 0.624 396 A CB -0.936 18.146 19.000 0.137 0.000 0.822 396 A HN 0.814 nan 8.150 nan 0.000 0.444 397 W N 0.910 122.254 121.300 0.073 0.000 2.335 397 W HA -0.162 4.438 4.660 -0.099 0.000 0.311 397 W C 1.769 178.336 176.519 0.080 0.000 1.213 397 W CA 2.018 59.395 57.345 0.053 0.000 1.274 397 W CB -0.414 29.060 29.460 0.024 0.000 1.148 397 W HN 0.552 nan 8.180 nan 0.000 0.498 398 E N -0.821 119.636 120.200 0.430 0.000 2.409 398 E HA -0.137 4.153 4.350 -0.099 0.000 0.198 398 E C 1.892 178.658 176.600 0.277 0.000 1.024 398 E CA 1.386 58.001 56.400 0.357 0.000 0.861 398 E CB -0.097 29.863 29.700 0.434 0.000 0.788 398 E HN 0.123 nan 8.360 nan 0.000 0.521 399 T N 0.130 114.829 114.554 0.242 0.000 2.904 399 T HA -0.041 4.250 4.350 -0.099 0.000 0.267 399 T C 1.730 176.424 174.700 -0.010 0.000 1.059 399 T CA 1.173 63.344 62.100 0.118 0.000 1.137 399 T CB 0.109 69.059 68.868 0.136 0.000 0.879 399 T HN 0.217 nan 8.240 nan 0.000 0.467 400 A N 0.254 123.041 122.820 -0.056 0.000 2.343 400 A HA 0.358 4.618 4.320 -0.099 0.000 0.223 400 A C 0.804 178.318 177.584 -0.116 0.000 1.214 400 A CA -0.110 51.856 52.037 -0.118 0.000 0.900 400 A CB 0.475 19.359 19.000 -0.194 0.000 0.942 400 A HN 0.088 nan 8.150 nan 0.000 0.507 401 R N 0.229 120.680 120.500 -0.082 0.000 2.564 401 R HA 0.331 4.612 4.340 -0.099 0.000 0.284 401 R C -1.754 174.570 176.300 0.040 0.000 1.031 401 R CA -0.547 55.559 56.100 0.010 0.000 0.904 401 R CB 0.865 31.194 30.300 0.048 0.000 1.199 401 R HN 0.435 nan 8.270 nan 0.000 0.443 402 H N 0.765 119.906 119.070 0.118 0.000 2.803 402 H HA 0.213 4.709 4.556 -0.099 0.000 0.330 402 H C 0.534 175.937 175.328 0.125 0.000 1.057 402 H CA 0.763 56.884 56.048 0.122 0.000 1.458 402 H CB 0.878 30.689 29.762 0.081 0.000 1.470 402 H HN 0.541 nan 8.280 nan 0.000 0.560 403 T N 0.669 115.346 114.554 0.204 0.000 2.907 403 T HA 0.266 4.557 4.350 -0.099 0.000 0.292 403 T C -1.878 172.854 174.700 0.052 0.000 1.043 403 T CA -1.970 60.206 62.100 0.128 0.000 1.003 403 T CB 2.146 71.087 68.868 0.120 0.000 1.084 403 T HN 0.321 nan 8.240 nan 0.000 0.483 404 P HA 0.094 nan 4.420 nan 0.000 0.217 404 P C 0.225 177.417 177.300 -0.181 0.000 1.151 404 P CA 0.341 63.352 63.100 -0.148 0.000 0.828 404 P CB 0.101 31.682 31.700 -0.199 0.000 0.788 405 V N 2.106 121.956 119.914 -0.108 0.000 2.435 405 V HA 0.242 4.302 4.120 -0.099 0.000 0.290 405 V C 0.070 176.099 176.094 -0.107 0.000 1.030 405 V CA -0.714 61.523 62.300 -0.106 0.000 0.881 405 V CB 1.406 33.192 31.823 -0.062 0.000 0.983 405 V HN 0.038 nan 8.190 nan 0.000 0.445 406 N N 2.926 121.507 118.700 -0.198 0.000 2.527 406 N HA 0.111 4.792 4.740 -0.099 0.000 0.236 406 N C 1.159 176.418 175.510 -0.418 0.000 0.999 406 N CA 0.055 52.899 53.050 -0.344 0.000 0.935 406 N CB 1.813 39.926 38.487 -0.623 0.000 1.132 406 N HN 0.802 nan 8.380 nan 0.000 0.511 407 S N 2.281 117.860 115.700 -0.201 0.000 2.428 407 S HA -0.085 4.326 4.470 -0.099 0.000 0.230 407 S C 1.810 176.360 174.600 -0.082 0.000 1.014 407 S CA 0.051 58.188 58.200 -0.105 0.000 0.957 407 S CB -0.348 62.846 63.200 -0.011 0.000 0.784 407 S HN 0.784 nan 8.310 nan 0.000 0.499 408 W N 1.083 122.296 121.300 -0.146 0.000 2.374 408 W HA -0.017 4.586 4.660 -0.096 0.000 0.288 408 W C 1.606 178.044 176.519 -0.136 0.000 1.218 408 W CA 0.417 57.637 57.345 -0.208 0.000 1.245 408 W CB -0.925 28.023 29.460 -0.852 0.000 1.126 408 W HN 0.370 nan 8.180 nan 0.000 0.545 409 L N 2.598 123.270 121.223 -0.918 0.000 2.095 409 L HA 0.246 4.527 4.340 -0.099 0.000 0.204 409 L C 2.691 179.382 176.870 -0.298 0.000 1.080 409 L CA 2.635 56.978 54.840 -0.827 0.000 0.759 409 L CB -1.336 39.980 42.059 -1.240 0.000 0.914 409 L HN 0.026 nan 8.230 nan 0.000 0.439 410 G N -0.507 108.146 108.800 -0.246 0.000 2.440 410 G HA2 -0.303 3.598 3.960 -0.099 0.000 0.218 410 G HA3 -0.303 3.598 3.960 -0.099 0.000 0.218 410 G C 1.445 176.363 174.900 0.029 0.000 1.154 410 G CA 0.803 45.846 45.100 -0.096 0.000 0.767 410 G HN 0.429 nan 8.290 nan 0.000 0.552 411 N N 0.509 119.278 118.700 0.115 0.000 2.244 411 N HA -0.007 4.674 4.740 -0.099 0.000 0.183 411 N C 2.214 177.866 175.510 0.237 0.000 1.016 411 N CA 0.590 53.829 53.050 0.315 0.000 0.866 411 N CB -0.137 38.610 38.487 0.433 0.000 0.980 411 N HN 0.350 nan 8.380 nan 0.000 0.430 412 I N 0.776 121.443 120.570 0.161 0.000 2.252 412 I HA -0.185 3.926 4.170 -0.099 0.000 0.245 412 I C 1.983 178.145 176.117 0.076 0.000 1.102 412 I CA 0.738 62.113 61.300 0.126 0.000 1.385 412 I CB -0.091 38.048 38.000 0.232 0.000 1.064 412 I HN 0.031 nan 8.210 nan 0.000 0.414 413 I N 0.005 120.626 120.570 0.085 0.000 2.179 413 I HA -0.297 3.813 4.170 -0.099 0.000 0.242 413 I C 2.384 178.599 176.117 0.164 0.000 1.088 413 I CA 1.321 62.696 61.300 0.125 0.000 1.357 413 I CB -0.182 37.893 38.000 0.124 0.000 1.051 413 I HN 0.227 nan 8.210 nan 0.000 0.409 414 M N -1.078 118.546 119.600 0.040 0.000 2.476 414 M HA -0.032 4.388 4.480 -0.099 0.000 0.262 414 M C 0.765 176.900 176.300 -0.275 0.000 1.111 414 M CA 1.378 56.611 55.300 -0.112 0.000 1.127 414 M CB -0.397 32.017 32.600 -0.309 0.000 1.376 414 M HN 0.179 nan 8.290 nan 0.000 0.465 415 Y N -0.620 119.675 120.300 -0.007 0.000 2.713 415 Y HA 0.480 4.978 4.550 -0.087 0.000 0.269 415 Y C 1.747 177.395 175.900 -0.420 0.000 1.106 415 Y CA -0.447 57.539 58.100 -0.189 0.000 1.174 415 Y CB -0.783 37.497 38.460 -0.299 0.000 1.186 415 Y HN 0.134 nan 8.280 nan 0.000 0.555 416 A N 0.941 123.536 122.820 -0.374 0.000 1.948 416 A HA -0.145 4.116 4.320 -0.099 0.000 0.220 416 A C -0.392 176.899 177.584 -0.488 0.000 1.177 416 A CA 1.621 53.393 52.037 -0.442 0.000 0.636 416 A CB -1.356 17.340 19.000 -0.507 0.000 0.815 416 A HN 0.270 nan 8.150 nan 0.000 0.449 417 P HA 0.017 nan 4.420 nan 0.000 0.237 417 P C 0.646 177.677 177.300 -0.448 0.000 1.178 417 P CA 1.228 64.052 63.100 -0.461 0.000 0.766 417 P CB -0.454 31.000 31.700 -0.410 0.000 0.876 418 T N -1.992 112.305 114.554 -0.427 0.000 2.868 418 T HA 0.211 4.501 4.350 -0.099 0.000 0.292 418 T C 1.193 175.488 174.700 -0.674 0.000 1.028 418 T CA -0.686 61.121 62.100 -0.490 0.000 1.059 418 T CB 0.673 69.098 68.868 -0.739 0.000 0.991 418 T HN -0.081 nan 8.240 nan 0.000 0.531 419 L N 0.799 121.543 121.223 -0.799 0.000 2.156 419 L HA 0.156 4.437 4.340 -0.099 0.000 0.208 419 L C 2.331 178.899 176.870 -0.503 0.000 1.095 419 L CA 0.783 55.133 54.840 -0.816 0.000 0.770 419 L CB -1.334 40.063 42.059 -1.104 0.000 0.914 419 L HN 0.885 nan 8.230 nan 0.000 0.439 420 W N 0.234 121.324 121.300 -0.350 0.000 2.418 420 W HA 0.143 4.749 4.660 -0.090 0.000 0.292 420 W C 2.085 178.468 176.519 -0.226 0.000 1.213 420 W CA 0.719 57.896 57.345 -0.280 0.000 1.283 420 W CB -1.279 28.049 29.460 -0.218 0.000 1.119 420 W HN 0.303 nan 8.180 nan 0.000 0.542 421 A N 2.049 124.411 122.820 -0.762 0.000 1.902 421 A HA -0.170 4.091 4.320 -0.099 0.000 0.217 421 A C 2.241 179.681 177.584 -0.241 0.000 1.181 421 A CA 2.066 53.813 52.037 -0.484 0.000 0.623 421 A CB -0.848 17.747 19.000 -0.676 0.000 0.818 421 A HN 0.328 nan 8.150 nan 0.000 0.443 422 R N -1.151 119.131 120.500 -0.363 0.000 2.075 422 R HA 0.047 4.328 4.340 -0.099 0.000 0.232 422 R C 2.286 178.420 176.300 -0.277 0.000 1.126 422 R CA 1.662 57.572 56.100 -0.317 0.000 0.963 422 R CB -0.309 29.657 30.300 -0.556 0.000 0.858 422 R HN 0.516 nan 8.270 nan 0.000 0.435 423 M N -0.411 118.887 119.600 -0.504 0.000 2.248 423 M HA -0.001 4.420 4.480 -0.099 0.000 0.265 423 M C 1.947 178.137 176.300 -0.183 0.000 1.079 423 M CA 1.493 56.532 55.300 -0.435 0.000 1.150 423 M CB 0.131 32.423 32.600 -0.514 0.000 1.366 423 M HN 0.114 nan 8.290 nan 0.000 0.433 424 I N -0.726 119.597 120.570 -0.412 0.000 2.900 424 I HA -0.100 4.011 4.170 -0.099 0.000 0.251 424 I C 2.107 178.019 176.117 -0.341 0.000 1.102 424 I CA 0.332 61.104 61.300 -0.881 0.000 1.457 424 I CB -0.192 37.274 38.000 -0.890 0.000 1.285 424 I HN 0.133 nan 8.210 nan 0.000 0.459 425 L N 0.321 121.538 121.223 -0.010 0.000 1.994 425 L HA -0.205 4.075 4.340 -0.099 0.000 0.208 425 L C 2.692 179.831 176.870 0.448 0.000 1.071 425 L CA 1.692 56.716 54.840 0.307 0.000 0.745 425 L CB -0.413 41.878 42.059 0.388 0.000 0.892 425 L HN 0.274 nan 8.230 nan 0.000 0.431 426 M N -0.973 118.864 119.600 0.394 0.000 2.086 426 M HA -0.183 4.237 4.480 -0.099 0.000 0.261 426 M C 2.305 179.082 176.300 0.794 0.000 1.067 426 M CA 2.022 57.670 55.300 0.581 0.000 1.116 426 M CB -0.657 32.133 32.600 0.316 0.000 1.348 426 M HN 0.258 nan 8.290 nan 0.000 0.407 427 T N -1.306 113.685 114.554 0.728 0.000 2.684 427 T HA -0.230 4.061 4.350 -0.099 0.000 0.267 427 T C 1.672 176.658 174.700 0.477 0.000 1.036 427 T CA 1.937 64.438 62.100 0.668 0.000 1.148 427 T CB -0.538 68.766 68.868 0.726 0.000 0.863 427 T HN 0.463 nan 8.240 nan 0.000 0.436 428 H N 0.220 119.443 119.070 0.255 0.000 2.326 428 H HA 0.040 4.536 4.556 -0.100 0.000 0.301 428 H C 1.717 176.903 175.328 -0.236 0.000 1.081 428 H CA 1.449 57.514 56.048 0.028 0.000 1.334 428 H CB -0.404 29.215 29.762 -0.238 0.000 1.385 428 H HN 0.343 nan 8.280 nan 0.000 0.504 429 F N -1.274 118.629 119.950 -0.078 0.000 2.293 429 F HA 0.031 4.500 4.527 -0.097 0.000 0.297 429 F C 1.875 177.483 175.800 -0.320 0.000 1.089 429 F CA 0.437 58.140 58.000 -0.496 0.000 1.377 429 F CB -0.462 37.835 39.000 -1.171 0.000 1.051 429 F HN 0.136 nan 8.300 nan 0.000 0.511 430 F N -0.232 119.799 119.950 0.135 0.000 2.186 430 F HA -0.201 4.264 4.527 -0.104 0.000 0.299 430 F C 2.802 178.626 175.800 0.041 0.000 1.090 430 F CA 1.534 59.630 58.000 0.160 0.000 1.307 430 F CB -0.900 38.298 39.000 0.329 0.000 1.019 430 F HN -0.045 nan 8.300 nan 0.000 0.489 431 S N 0.670 116.459 115.700 0.149 0.000 2.359 431 S HA -0.227 4.183 4.470 -0.099 0.000 0.224 431 S C 2.105 176.669 174.600 -0.061 0.000 1.035 431 S CA 1.726 59.936 58.200 0.016 0.000 1.018 431 S CB -0.654 62.538 63.200 -0.014 0.000 0.876 431 S HN 0.366 nan 8.310 nan 0.000 0.448 432 I N 1.188 121.655 120.570 -0.172 0.000 2.179 432 I HA -0.176 3.934 4.170 -0.099 0.000 0.242 432 I C 2.367 178.439 176.117 -0.075 0.000 1.088 432 I CA 1.315 62.506 61.300 -0.182 0.000 1.357 432 I CB -0.367 37.448 38.000 -0.309 0.000 1.051 432 I HN 0.334 nan 8.210 nan 0.000 0.409 433 L N -0.088 121.101 121.223 -0.058 0.000 2.093 433 L HA -0.202 4.079 4.340 -0.099 0.000 0.208 433 L C 2.537 179.430 176.870 0.038 0.000 1.085 433 L CA 1.114 55.949 54.840 -0.009 0.000 0.755 433 L CB -0.534 41.490 42.059 -0.059 0.000 0.904 433 L HN 0.265 nan 8.230 nan 0.000 0.435 434 L N -0.011 121.250 121.223 0.063 0.000 1.989 434 L HA -0.243 4.038 4.340 -0.099 0.000 0.211 434 L C 2.882 179.770 176.870 0.030 0.000 1.071 434 L CA 1.517 56.396 54.840 0.064 0.000 0.749 434 L CB -0.660 41.439 42.059 0.066 0.000 0.890 434 L HN 0.252 nan 8.230 nan 0.000 0.431 435 A N -1.234 121.591 122.820 0.007 0.000 1.972 435 A HA -0.182 4.078 4.320 -0.099 0.000 0.219 435 A C 2.029 179.617 177.584 0.006 0.000 1.169 435 A CA 1.283 53.318 52.037 -0.003 0.000 0.635 435 A CB -0.229 18.756 19.000 -0.024 0.000 0.810 435 A HN 0.449 nan 8.150 nan 0.000 0.446 436 Q N -0.654 119.155 119.800 0.014 0.000 2.319 436 Q HA 0.097 4.377 4.340 -0.099 0.000 0.202 436 Q C -0.543 175.478 176.000 0.035 0.000 0.896 436 Q CA 0.191 56.011 55.803 0.027 0.000 0.942 436 Q CB 0.065 28.828 28.738 0.041 0.000 1.083 436 Q HN 0.763 nan 8.270 nan 0.000 0.510 437 E N 0.794 121.016 120.200 0.036 0.000 2.269 437 E HA -0.251 4.040 4.350 -0.099 0.000 0.223 437 E C -0.291 176.340 176.600 0.051 0.000 1.244 437 E CA 0.297 56.723 56.400 0.043 0.000 0.713 437 E CB -0.949 28.772 29.700 0.035 0.000 1.178 437 E HN 0.439 nan 8.360 nan 0.000 0.370 438 Q N -0.271 119.564 119.800 0.058 0.000 2.141 438 Q HA 0.112 4.393 4.340 -0.099 0.000 0.248 438 Q C 1.174 177.218 176.000 0.073 0.000 0.834 438 Q CA -0.533 55.310 55.803 0.067 0.000 1.096 438 Q CB 0.507 29.291 28.738 0.078 0.000 1.189 438 Q HN 0.172 nan 8.270 nan 0.000 0.471 439 L N 1.044 122.316 121.223 0.081 0.000 2.079 439 L HA -0.190 4.091 4.340 -0.099 0.000 0.210 439 L C 1.800 178.731 176.870 0.101 0.000 1.081 439 L CA 1.940 56.842 54.840 0.103 0.000 0.752 439 L CB -0.420 41.730 42.059 0.151 0.000 0.896 439 L HN 0.344 nan 8.230 nan 0.000 0.433 440 E N -0.697 119.555 120.200 0.086 0.000 2.502 440 E HA -0.080 4.210 4.350 -0.099 0.000 0.194 440 E C 0.804 177.445 176.600 0.069 0.000 1.062 440 E CA -0.092 56.354 56.400 0.076 0.000 0.867 440 E CB 0.173 29.911 29.700 0.063 0.000 0.888 440 E HN 0.316 nan 8.360 nan 0.000 0.510 441 K N 1.881 122.324 120.400 0.071 0.000 2.312 441 K HA 0.300 4.560 4.320 -0.099 0.000 0.287 441 K C -0.528 176.114 176.600 0.070 0.000 1.062 441 K CA -0.272 56.055 56.287 0.067 0.000 0.934 441 K CB 0.853 33.395 32.500 0.070 0.000 1.027 441 K HN -0.122 nan 8.250 nan 0.000 0.478 442 A N 5.463 128.320 122.820 0.062 0.000 2.488 442 A HA 0.303 4.564 4.320 -0.099 0.000 0.249 442 A C -0.454 177.160 177.584 0.050 0.000 1.083 442 A CA -0.202 51.870 52.037 0.059 0.000 0.768 442 A CB 0.089 19.128 19.000 0.064 0.000 1.017 442 A HN 0.771 nan 8.150 nan 0.000 0.496 443 L N 1.945 123.185 121.223 0.028 0.000 2.341 443 L HA 0.431 4.712 4.340 -0.099 0.000 0.267 443 L C -0.788 176.059 176.870 -0.038 0.000 1.009 443 L CA -1.061 53.773 54.840 -0.009 0.000 0.819 443 L CB 2.062 44.090 42.059 -0.051 0.000 1.323 443 L HN 0.586 nan 8.230 nan 0.000 0.425 444 D N 0.815 121.181 120.400 -0.057 0.000 2.175 444 D HA 0.555 5.135 4.640 -0.099 0.000 0.248 444 D C -0.553 175.678 176.300 -0.115 0.000 1.047 444 D CA -0.060 53.911 54.000 -0.048 0.000 0.883 444 D CB 1.850 42.614 40.800 -0.060 0.000 1.180 444 D HN 0.620 nan 8.370 nan 0.000 0.438 445 C N -0.041 119.209 119.300 -0.082 0.000 3.323 445 C HA 0.674 5.074 4.460 -0.099 0.000 0.324 445 C C -1.152 173.816 174.990 -0.037 0.000 1.428 445 C CA -0.841 58.107 59.018 -0.116 0.000 1.368 445 C CB 1.379 28.998 27.740 -0.201 0.000 1.731 445 C HN 0.508 nan 8.230 nan 0.000 0.455 446 Q N 0.552 120.325 119.800 -0.044 0.000 2.325 446 Q HA 0.731 5.012 4.340 -0.099 0.000 0.270 446 Q C -1.415 174.571 176.000 -0.023 0.000 1.020 446 Q CA -0.232 55.572 55.803 0.001 0.000 0.785 446 Q CB 2.120 30.863 28.738 0.009 0.000 1.259 446 Q HN 0.707 nan 8.270 nan 0.000 0.452 447 I N 3.070 123.626 120.570 -0.023 0.000 2.447 447 I HA 0.205 4.315 4.170 -0.099 0.000 0.287 447 I C -0.906 175.236 176.117 0.042 0.000 1.023 447 I CA -0.750 60.464 61.300 -0.143 0.000 1.083 447 I CB 1.140 38.789 38.000 -0.585 0.000 1.245 447 I HN 0.670 nan 8.210 nan 0.000 0.434 448 Y N 5.033 125.357 120.300 0.040 0.000 3.491 448 Y HA -0.256 4.240 4.550 -0.089 0.000 0.215 448 Y C 1.475 177.314 175.900 -0.101 0.000 1.219 448 Y CA 1.024 59.111 58.100 -0.022 0.000 1.485 448 Y CB -2.057 36.393 38.460 -0.016 0.000 1.450 448 Y HN 0.982 nan 8.280 nan 0.000 0.603 449 G N -2.140 106.730 108.800 0.118 0.000 2.234 449 G HA2 -0.022 3.879 3.960 -0.099 0.000 0.260 449 G HA3 -0.022 3.879 3.960 -0.099 0.000 0.260 449 G C 0.471 175.397 174.900 0.044 0.000 0.987 449 G CA 0.274 45.413 45.100 0.064 0.000 0.625 449 G HN 1.562 nan 8.290 nan 0.000 0.532 450 A N -0.689 122.158 122.820 0.044 0.000 2.293 450 A HA 0.676 4.937 4.320 -0.099 0.000 0.302 450 A C 0.603 178.031 177.584 -0.261 0.000 1.119 450 A CA 0.404 52.319 52.037 -0.203 0.000 0.823 450 A CB 1.086 19.902 19.000 -0.307 0.000 1.097 450 A HN 1.495 nan 8.150 nan 0.000 0.491 451 C N 1.700 120.756 119.300 -0.406 0.000 2.350 451 C HA 0.802 5.202 4.460 -0.099 0.000 0.348 451 C C -1.150 173.461 174.990 -0.631 0.000 1.260 451 C CA -0.465 58.406 59.018 -0.245 0.000 1.966 451 C CB -0.865 26.919 27.740 0.073 0.000 2.380 451 C HN 0.658 nan 8.230 nan 0.000 0.535 452 Y N 2.553 122.695 120.300 -0.264 0.000 2.477 452 Y HA 0.437 4.939 4.550 -0.080 0.000 0.347 452 Y C 0.342 176.139 175.900 -0.171 0.000 0.981 452 Y CA -0.362 57.541 58.100 -0.328 0.000 1.033 452 Y CB 1.869 40.101 38.460 -0.380 0.000 1.245 452 Y HN 0.589 nan 8.280 nan 0.000 0.455 453 S N 4.177 119.875 115.700 -0.003 0.000 2.452 453 S HA 0.660 5.070 4.470 -0.099 0.000 0.284 453 S C -0.851 173.810 174.600 0.101 0.000 1.171 453 S CA -0.388 57.857 58.200 0.076 0.000 1.064 453 S CB -0.269 62.998 63.200 0.112 0.000 0.967 453 S HN 0.500 nan 8.310 nan 0.000 0.484 454 I N 4.070 124.685 120.570 0.075 0.000 2.498 454 I HA 0.329 4.439 4.170 -0.099 0.000 0.290 454 I C -0.188 175.964 176.117 0.058 0.000 1.032 454 I CA -0.636 60.714 61.300 0.083 0.000 1.073 454 I CB 2.176 40.220 38.000 0.073 0.000 1.251 454 I HN 0.577 nan 8.210 nan 0.000 0.426 455 E N 7.200 127.444 120.200 0.073 0.000 2.152 455 E HA 0.173 4.463 4.350 -0.099 0.000 0.285 455 E C -1.734 174.924 176.600 0.096 0.000 1.043 455 E CA -1.544 54.902 56.400 0.077 0.000 0.839 455 E CB 1.312 31.056 29.700 0.074 0.000 1.069 455 E HN 0.331 nan 8.360 nan 0.000 0.399 456 P HA -0.186 nan 4.420 nan 0.000 0.217 456 P C 0.978 178.444 177.300 0.277 0.000 1.148 456 P CA 1.089 64.281 63.100 0.154 0.000 0.828 456 P CB 0.218 31.950 31.700 0.053 0.000 0.783 457 L N -0.878 120.482 121.223 0.229 0.000 2.362 457 L HA -0.117 4.164 4.340 -0.099 0.000 0.219 457 L C 1.335 178.296 176.870 0.152 0.000 1.134 457 L CA 1.075 56.053 54.840 0.229 0.000 0.807 457 L CB -0.694 41.464 42.059 0.165 0.000 0.927 457 L HN -0.033 nan 8.230 nan 0.000 0.447 458 D N -0.233 120.241 120.400 0.123 0.000 2.349 458 D HA -0.003 4.578 4.640 -0.099 0.000 0.224 458 D C 2.223 178.573 176.300 0.083 0.000 1.029 458 D CA 0.355 54.397 54.000 0.070 0.000 0.879 458 D CB 0.302 41.127 40.800 0.041 0.000 0.906 458 D HN 0.311 nan 8.370 nan 0.000 0.528 459 L N 0.906 122.228 121.223 0.164 0.000 2.042 459 L HA -0.147 4.133 4.340 -0.099 0.000 0.210 459 L C -0.486 176.478 176.870 0.157 0.000 1.076 459 L CA 1.469 56.421 54.840 0.187 0.000 0.749 459 L CB -1.302 40.947 42.059 0.317 0.000 0.893 459 L HN 0.050 nan 8.230 nan 0.000 0.432 460 P HA -0.164 nan 4.420 nan 0.000 0.217 460 P C 1.325 178.677 177.300 0.086 0.000 1.150 460 P CA 1.129 64.285 63.100 0.094 0.000 0.832 460 P CB 0.081 31.655 31.700 -0.210 0.000 0.787 461 Q N -0.610 119.176 119.800 -0.023 0.000 2.050 461 Q HA -0.105 4.175 4.340 -0.099 0.000 0.202 461 Q C 2.185 178.158 176.000 -0.045 0.000 0.980 461 Q CA 1.312 57.085 55.803 -0.051 0.000 0.840 461 Q CB -0.976 27.714 28.738 -0.080 0.000 0.898 461 Q HN 0.223 nan 8.270 nan 0.000 0.424 462 I N 0.177 120.715 120.570 -0.053 0.000 2.151 462 I HA -0.311 3.799 4.170 -0.099 0.000 0.243 462 I C 2.023 178.128 176.117 -0.019 0.000 1.080 462 I CA 1.294 62.527 61.300 -0.112 0.000 1.339 462 I CB -0.262 37.686 38.000 -0.087 0.000 1.039 462 I HN 0.212 nan 8.210 nan 0.000 0.409 463 I N 0.141 120.763 120.570 0.087 0.000 2.286 463 I HA -0.264 3.846 4.170 -0.099 0.000 0.245 463 I C 2.634 178.776 176.117 0.041 0.000 1.104 463 I CA 1.310 62.682 61.300 0.121 0.000 1.397 463 I CB -0.430 37.606 38.000 0.060 0.000 1.072 463 I HN 0.284 nan 8.210 nan 0.000 0.417 464 E N 1.266 121.513 120.200 0.079 0.000 2.085 464 E HA -0.247 4.044 4.350 -0.099 0.000 0.194 464 E C 2.383 178.978 176.600 -0.008 0.000 0.994 464 E CA 1.101 57.537 56.400 0.061 0.000 0.801 464 E CB 0.096 29.885 29.700 0.149 0.000 0.743 464 E HN 0.287 nan 8.360 nan 0.000 0.453 465 R N 0.138 120.613 120.500 -0.042 0.000 2.081 465 R HA -0.092 4.189 4.340 -0.099 0.000 0.235 465 R C 2.445 178.670 176.300 -0.124 0.000 1.131 465 R CA 0.965 57.013 56.100 -0.086 0.000 0.960 465 R CB -0.369 29.851 30.300 -0.134 0.000 0.856 465 R HN 0.371 nan 8.270 nan 0.000 0.436 466 L N -0.997 120.124 121.223 -0.170 0.000 2.307 466 L HA -0.013 4.268 4.340 -0.099 0.000 0.211 466 L C 1.693 178.216 176.870 -0.578 0.000 1.099 466 L CA 0.929 55.541 54.840 -0.380 0.000 0.816 466 L CB -0.275 41.518 42.059 -0.444 0.000 0.952 466 L HN 0.262 nan 8.230 nan 0.000 0.455 467 H N -0.759 118.236 119.070 -0.125 0.000 3.205 467 H HA 0.279 4.802 4.556 -0.054 0.000 0.252 467 H C 0.882 176.134 175.328 -0.128 0.000 1.015 467 H CA 0.760 56.726 56.048 -0.138 0.000 1.192 467 H CB 1.215 30.862 29.762 -0.191 0.000 1.474 467 H HN 0.232 nan 8.280 nan 0.000 0.484 468 G N 1.524 110.314 108.800 -0.016 0.000 2.716 468 G HA2 -0.230 3.671 3.960 -0.099 0.000 0.686 468 G HA3 -0.230 3.671 3.960 -0.099 0.000 0.686 468 G C 0.724 175.595 174.900 -0.050 0.000 1.337 468 G CA -0.065 45.026 45.100 -0.016 0.000 0.829 468 G HN 0.247 nan 8.290 nan 0.000 0.599 469 L N 1.261 122.513 121.223 0.050 0.000 2.197 469 L HA -0.223 4.057 4.340 -0.099 0.000 0.215 469 L C 3.234 180.157 176.870 0.087 0.000 1.095 469 L CA 2.682 57.632 54.840 0.183 0.000 0.764 469 L CB -0.534 41.674 42.059 0.248 0.000 0.897 469 L HN 1.052 nan 8.230 nan 0.000 0.436 470 S N -0.324 115.379 115.700 0.004 0.000 2.440 470 S HA -0.191 4.219 4.470 -0.099 0.000 0.238 470 S C 2.051 176.579 174.600 -0.120 0.000 1.010 470 S CA 0.875 59.059 58.200 -0.027 0.000 0.972 470 S CB -0.377 62.797 63.200 -0.044 0.000 0.774 470 S HN 0.413 nan 8.310 nan 0.000 0.501 471 A N 0.643 123.305 122.820 -0.265 0.000 2.070 471 A HA 0.135 4.395 4.320 -0.099 0.000 0.220 471 A C 1.548 178.906 177.584 -0.376 0.000 1.159 471 A CA 1.082 52.866 52.037 -0.422 0.000 0.656 471 A CB -0.835 17.796 19.000 -0.614 0.000 0.800 471 A HN 0.607 nan 8.150 nan 0.000 0.453 472 F N -0.444 119.516 119.950 0.016 0.000 2.765 472 F HA 0.151 4.619 4.527 -0.099 0.000 0.302 472 F C 1.581 177.424 175.800 0.071 0.000 1.111 472 F CA 0.671 58.708 58.000 0.062 0.000 1.359 472 F CB 0.220 39.295 39.000 0.125 0.000 1.097 472 F HN 0.097 nan 8.300 nan 0.000 0.577 473 S N -0.603 115.201 115.700 0.173 0.000 2.733 473 S HA 0.314 4.724 4.470 -0.099 0.000 0.247 473 S C 0.358 175.030 174.600 0.119 0.000 1.043 473 S CA -0.296 57.995 58.200 0.151 0.000 1.066 473 S CB 0.256 63.534 63.200 0.129 0.000 1.045 473 S HN 0.001 nan 8.310 nan 0.000 0.586 474 L N 3.390 124.609 121.223 -0.007 0.000 2.426 474 L HA 0.428 4.709 4.340 -0.099 0.000 0.271 474 L C 0.469 177.256 176.870 -0.138 0.000 1.169 474 L CA 0.023 54.741 54.840 -0.203 0.000 0.836 474 L CB 0.208 41.998 42.059 -0.448 0.000 1.112 474 L HN 0.512 nan 8.230 nan 0.000 0.465 475 H N -1.694 117.179 119.070 -0.328 0.000 2.933 475 H HA 0.402 4.898 4.556 -0.100 0.000 0.310 475 H C -0.316 174.869 175.328 -0.237 0.000 1.351 475 H CA -0.893 55.039 56.048 -0.193 0.000 1.137 475 H CB 1.024 30.774 29.762 -0.019 0.000 1.853 475 H HN 0.397 nan 8.280 nan 0.000 0.539 476 S N -0.736 114.982 115.700 0.031 0.000 3.608 476 S HA -0.239 4.172 4.470 -0.099 0.000 0.382 476 S C -0.615 173.993 174.600 0.013 0.000 0.945 476 S CA 0.504 58.727 58.200 0.038 0.000 1.256 476 S CB -2.559 60.608 63.200 -0.055 0.000 0.913 476 S HN 0.519 nan 8.310 nan 0.000 0.518 477 Y N 1.794 122.133 120.300 0.064 0.000 2.330 477 Y HA 0.332 4.821 4.550 -0.102 0.000 0.341 477 Y C 1.419 177.371 175.900 0.086 0.000 1.278 477 Y CA 0.346 58.490 58.100 0.073 0.000 1.453 477 Y CB 0.417 38.913 38.460 0.061 0.000 1.342 477 Y HN 0.527 nan 8.280 nan 0.000 0.590 478 S N 1.280 117.140 115.700 0.266 0.000 2.585 478 S HA 0.151 4.562 4.470 -0.099 0.000 0.273 478 S C -2.043 172.639 174.600 0.138 0.000 1.339 478 S CA -1.141 57.154 58.200 0.158 0.000 1.028 478 S CB 1.235 64.504 63.200 0.114 0.000 0.906 478 S HN 0.430 nan 8.310 nan 0.000 0.528 479 P HA 0.063 nan 4.420 nan 0.000 0.218 479 P C 1.621 178.960 177.300 0.064 0.000 1.149 479 P CA 1.379 64.526 63.100 0.077 0.000 0.817 479 P CB -0.414 31.322 31.700 0.060 0.000 0.785 480 G N -0.015 108.820 108.800 0.059 0.000 2.408 480 G HA2 -0.244 3.657 3.960 -0.099 0.000 0.217 480 G HA3 -0.244 3.657 3.960 -0.099 0.000 0.217 480 G C 1.666 176.594 174.900 0.045 0.000 1.150 480 G CA 0.629 45.755 45.100 0.042 0.000 0.776 480 G HN 0.253 nan 8.290 nan 0.000 0.542 481 E N 0.692 120.936 120.200 0.074 0.000 2.046 481 E HA 0.008 4.299 4.350 -0.099 0.000 0.190 481 E C 2.431 179.069 176.600 0.065 0.000 0.982 481 E CA 0.578 57.032 56.400 0.089 0.000 0.800 481 E CB -0.379 29.424 29.700 0.172 0.000 0.756 481 E HN 0.454 nan 8.360 nan 0.000 0.449 482 I N 0.983 121.597 120.570 0.073 0.000 2.208 482 I HA -0.302 3.809 4.170 -0.099 0.000 0.245 482 I C 1.804 177.940 176.117 0.033 0.000 1.097 482 I CA 1.178 62.507 61.300 0.047 0.000 1.363 482 I CB -0.442 37.601 38.000 0.071 0.000 1.051 482 I HN 0.153 nan 8.210 nan 0.000 0.413 483 N N 0.678 119.399 118.700 0.035 0.000 2.166 483 N HA -0.198 4.482 4.740 -0.099 0.000 0.186 483 N C 1.878 177.393 175.510 0.007 0.000 1.019 483 N CA 1.136 54.200 53.050 0.023 0.000 0.856 483 N CB -0.447 38.055 38.487 0.025 0.000 0.993 483 N HN 0.331 nan 8.380 nan 0.000 0.426 484 R N 0.694 121.194 120.500 0.000 0.000 2.092 484 R HA -0.008 4.273 4.340 -0.099 0.000 0.231 484 R C 1.770 178.038 176.300 -0.053 0.000 1.119 484 R CA 0.777 56.861 56.100 -0.028 0.000 0.970 484 R CB -0.048 30.230 30.300 -0.036 0.000 0.864 484 R HN -0.021 nan 8.270 nan 0.000 0.440 485 V N 0.910 120.800 119.914 -0.039 0.000 2.244 485 V HA -0.206 3.855 4.120 -0.099 0.000 0.244 485 V C 2.471 178.550 176.094 -0.025 0.000 1.042 485 V CA 1.946 64.216 62.300 -0.051 0.000 1.006 485 V CB -0.831 30.987 31.823 -0.009 0.000 0.641 485 V HN 0.534 nan 8.190 nan 0.000 0.446 486 A N -0.346 122.475 122.820 0.001 0.000 1.917 486 A HA -0.287 3.974 4.320 -0.099 0.000 0.219 486 A C 2.579 180.171 177.584 0.014 0.000 1.182 486 A CA 2.486 54.535 52.037 0.019 0.000 0.633 486 A CB -0.907 18.110 19.000 0.028 0.000 0.819 486 A HN 0.525 nan 8.150 nan 0.000 0.448 487 S N -1.332 114.369 115.700 0.003 0.000 2.368 487 S HA -0.216 4.195 4.470 -0.099 0.000 0.225 487 S C 2.072 176.670 174.600 -0.003 0.000 1.030 487 S CA 1.669 59.870 58.200 0.002 0.000 0.999 487 S CB -0.976 62.220 63.200 -0.005 0.000 0.844 487 S HN 0.775 nan 8.310 nan 0.000 0.459 488 C N 1.359 120.642 119.300 -0.030 0.000 2.446 488 C HA 0.134 4.534 4.460 -0.099 0.000 0.277 488 C C 2.520 177.504 174.990 -0.009 0.000 1.275 488 C CA 0.697 59.690 59.018 -0.042 0.000 1.727 488 C CB -1.707 25.966 27.740 -0.113 0.000 2.010 488 C HN 0.692 nan 8.230 nan 0.000 0.486 489 L N 0.323 121.547 121.223 0.002 0.000 2.083 489 L HA -0.114 4.167 4.340 -0.099 0.000 0.209 489 L C 3.000 179.895 176.870 0.041 0.000 1.083 489 L CA 1.565 56.425 54.840 0.032 0.000 0.752 489 L CB -0.935 41.160 42.059 0.061 0.000 0.899 489 L HN 0.384 nan 8.230 nan 0.000 0.433 490 R N 0.541 121.070 120.500 0.047 0.000 2.073 490 R HA -0.192 4.089 4.340 -0.099 0.000 0.234 490 R C 2.388 178.760 176.300 0.119 0.000 1.134 490 R CA 1.550 57.692 56.100 0.070 0.000 0.952 490 R CB -0.280 30.054 30.300 0.057 0.000 0.850 490 R HN 0.288 nan 8.270 nan 0.000 0.433 491 K N 0.586 121.043 120.400 0.094 0.000 2.063 491 K HA -0.160 4.101 4.320 -0.099 0.000 0.208 491 K C 1.701 178.431 176.600 0.217 0.000 1.048 491 K CA 1.297 57.657 56.287 0.121 0.000 0.928 491 K CB 0.049 32.587 32.500 0.063 0.000 0.713 491 K HN 0.009 nan 8.250 nan 0.000 0.442 492 L N -0.162 121.144 121.223 0.138 0.000 2.446 492 L HA 0.199 4.480 4.340 -0.099 0.000 0.219 492 L C 0.996 177.841 176.870 -0.042 0.000 1.116 492 L CA 1.413 56.320 54.840 0.112 0.000 0.844 492 L CB 0.257 42.349 42.059 0.055 0.000 0.970 492 L HN 0.534 nan 8.230 nan 0.000 0.457 493 G N -0.123 108.587 108.800 -0.151 0.000 2.204 493 G HA2 -0.194 3.707 3.960 -0.099 0.000 0.244 493 G HA3 -0.194 3.707 3.960 -0.099 0.000 0.244 493 G C -0.020 174.760 174.900 -0.201 0.000 1.062 493 G CA 0.107 44.912 45.100 -0.491 0.000 0.798 493 G HN 0.084 nan 8.290 nan 0.000 0.496 494 V N 0.780 120.670 119.914 -0.041 0.000 2.509 494 V HA 0.459 4.520 4.120 -0.099 0.000 0.284 494 V C -1.208 174.957 176.094 0.119 0.000 1.047 494 V CA -1.605 60.743 62.300 0.080 0.000 0.952 494 V CB 1.450 33.350 31.823 0.128 0.000 0.988 494 V HN 0.207 nan 8.190 nan 0.000 0.469 495 P HA 0.137 nan 4.420 nan 0.000 0.267 495 P C -2.486 174.925 177.300 0.185 0.000 1.200 495 P CA -0.794 62.331 63.100 0.041 0.000 0.772 495 P CB -0.261 31.299 31.700 -0.233 0.000 0.855 496 P HA 0.060 nan 4.420 nan 0.000 0.270 496 P C 0.856 178.315 177.300 0.264 0.000 1.223 496 P CA -0.008 63.184 63.100 0.154 0.000 0.785 496 P CB 0.708 32.453 31.700 0.075 0.000 0.923 497 L N 0.909 122.296 121.223 0.272 0.000 2.191 497 L HA -0.188 4.092 4.340 -0.099 0.000 0.212 497 L C 2.735 179.788 176.870 0.304 0.000 1.103 497 L CA 1.547 56.583 54.840 0.327 0.000 0.769 497 L CB -0.789 41.376 42.059 0.177 0.000 0.908 497 L HN 0.436 nan 8.230 nan 0.000 0.438 498 R N -0.604 120.015 120.500 0.198 0.000 2.115 498 R HA -0.078 4.203 4.340 -0.099 0.000 0.230 498 R C 1.996 178.380 176.300 0.140 0.000 1.111 498 R CA 1.142 57.341 56.100 0.165 0.000 0.976 498 R CB -0.949 29.411 30.300 0.101 0.000 0.870 498 R HN 0.142 nan 8.270 nan 0.000 0.445 499 V N 0.458 120.402 119.914 0.050 0.000 2.379 499 V HA -0.163 3.898 4.120 -0.099 0.000 0.245 499 V C 1.892 177.945 176.094 -0.070 0.000 1.044 499 V CA 1.591 63.828 62.300 -0.104 0.000 1.036 499 V CB -0.640 31.002 31.823 -0.301 0.000 0.664 499 V HN 0.359 nan 8.190 nan 0.000 0.453 500 W N 0.308 121.712 121.300 0.173 0.000 2.363 500 W HA -0.120 4.483 4.660 -0.095 0.000 0.296 500 W C 2.730 179.464 176.519 0.358 0.000 1.212 500 W CA 1.504 58.997 57.345 0.246 0.000 1.260 500 W CB -0.290 29.309 29.460 0.232 0.000 1.131 500 W HN 0.066 nan 8.180 nan 0.000 0.530 501 R N -0.135 120.712 120.500 0.577 0.000 2.081 501 R HA -0.239 4.042 4.340 -0.099 0.000 0.235 501 R C 2.044 178.463 176.300 0.198 0.000 1.131 501 R CA 2.196 58.581 56.100 0.475 0.000 0.960 501 R CB -0.804 29.753 30.300 0.429 0.000 0.856 501 R HN 0.264 nan 8.270 nan 0.000 0.436 502 H N 0.145 119.273 119.070 0.097 0.000 2.319 502 H HA -0.051 4.446 4.556 -0.099 0.000 0.299 502 H C 2.047 177.359 175.328 -0.026 0.000 1.092 502 H CA 2.300 58.352 56.048 0.006 0.000 1.302 502 H CB 0.169 29.920 29.762 -0.019 0.000 1.373 502 H HN 0.188 nan 8.280 nan 0.000 0.497 503 R N -0.289 120.282 120.500 0.119 0.000 2.115 503 R HA -0.007 4.274 4.340 -0.099 0.000 0.230 503 R C 2.493 178.761 176.300 -0.053 0.000 1.111 503 R CA 0.838 56.960 56.100 0.037 0.000 0.976 503 R CB -0.122 30.224 30.300 0.076 0.000 0.870 503 R HN 0.349 nan 8.270 nan 0.000 0.445 504 A N 1.362 124.170 122.820 -0.021 0.000 1.968 504 A HA -0.112 4.148 4.320 -0.099 0.000 0.217 504 A C 2.040 179.354 177.584 -0.450 0.000 1.169 504 A CA 0.832 52.716 52.037 -0.254 0.000 0.638 504 A CB -0.253 18.668 19.000 -0.132 0.000 0.812 504 A HN 0.184 nan 8.150 nan 0.000 0.446 505 R N -0.469 119.831 120.500 -0.333 0.000 2.083 505 R HA -0.142 4.139 4.340 -0.099 0.000 0.237 505 R C 2.660 178.787 176.300 -0.289 0.000 1.137 505 R CA 1.658 57.571 56.100 -0.313 0.000 0.951 505 R CB -0.510 29.615 30.300 -0.292 0.000 0.851 505 R HN 0.569 nan 8.270 nan 0.000 0.434 506 S N 0.334 115.873 115.700 -0.268 0.000 2.343 506 S HA -0.123 4.287 4.470 -0.099 0.000 0.219 506 S C 2.106 176.574 174.600 -0.220 0.000 1.033 506 S CA 1.552 59.627 58.200 -0.209 0.000 1.014 506 S CB -0.249 62.858 63.200 -0.155 0.000 0.915 506 S HN 0.134 nan 8.310 nan 0.000 0.435 507 V N 2.713 122.457 119.914 -0.284 0.000 2.324 507 V HA -0.212 3.849 4.120 -0.099 0.000 0.250 507 V C 2.730 178.577 176.094 -0.412 0.000 1.060 507 V CA 2.426 64.517 62.300 -0.349 0.000 1.042 507 V CB -0.965 30.549 31.823 -0.516 0.000 0.650 507 V HN 0.531 nan 8.190 nan 0.000 0.450 508 R N 0.371 120.550 120.500 -0.536 0.000 2.080 508 R HA -0.202 4.079 4.340 -0.099 0.000 0.236 508 R C 2.332 178.525 176.300 -0.178 0.000 1.137 508 R CA 1.962 57.860 56.100 -0.338 0.000 0.943 508 R CB -0.584 29.539 30.300 -0.295 0.000 0.846 508 R HN 0.463 nan 8.270 nan 0.000 0.431 509 A N 0.935 123.651 122.820 -0.174 0.000 1.908 509 A HA -0.186 4.075 4.320 -0.099 0.000 0.218 509 A C 2.224 179.756 177.584 -0.086 0.000 1.181 509 A CA 1.718 53.684 52.037 -0.118 0.000 0.627 509 A CB -0.472 18.456 19.000 -0.120 0.000 0.818 509 A HN 0.410 nan 8.150 nan 0.000 0.445 510 R N -0.537 119.908 120.500 -0.092 0.000 2.081 510 R HA -0.007 4.273 4.340 -0.099 0.000 0.235 510 R C 2.058 178.344 176.300 -0.024 0.000 1.131 510 R CA 1.407 57.475 56.100 -0.052 0.000 0.960 510 R CB -0.501 29.770 30.300 -0.049 0.000 0.856 510 R HN 0.515 nan 8.270 nan 0.000 0.436 511 L N 0.368 121.574 121.223 -0.029 0.000 2.017 511 L HA -0.189 4.092 4.340 -0.099 0.000 0.208 511 L C 2.287 179.163 176.870 0.009 0.000 1.073 511 L CA 1.216 56.066 54.840 0.016 0.000 0.745 511 L CB -0.445 41.630 42.059 0.027 0.000 0.894 511 L HN 0.211 nan 8.230 nan 0.000 0.432 512 L N -0.949 120.263 121.223 -0.017 0.000 2.042 512 L HA -0.250 4.030 4.340 -0.099 0.000 0.210 512 L C 2.732 179.596 176.870 -0.011 0.000 1.076 512 L CA 1.168 55.998 54.840 -0.017 0.000 0.749 512 L CB -0.603 41.433 42.059 -0.039 0.000 0.893 512 L HN 0.217 nan 8.230 nan 0.000 0.432 513 S N -0.511 115.180 115.700 -0.015 0.000 2.387 513 S HA -0.261 4.150 4.470 -0.099 0.000 0.230 513 S C 1.833 176.435 174.600 0.003 0.000 1.035 513 S CA 1.434 59.628 58.200 -0.010 0.000 1.014 513 S CB -0.249 62.943 63.200 -0.013 0.000 0.836 513 S HN 0.524 nan 8.310 nan 0.000 0.466 514 Q N 0.324 120.132 119.800 0.014 0.000 2.432 514 Q HA 0.254 4.535 4.340 -0.099 0.000 0.205 514 Q C 1.290 177.305 176.000 0.026 0.000 0.945 514 Q CA 0.315 56.133 55.803 0.024 0.000 0.924 514 Q CB -0.091 28.671 28.738 0.040 0.000 1.016 514 Q HN 0.547 nan 8.270 nan 0.000 0.503 515 G N 0.382 109.195 108.800 0.022 0.000 2.752 515 G HA2 -0.139 3.762 3.960 -0.099 0.000 0.234 515 G HA3 -0.139 3.762 3.960 -0.099 0.000 0.234 515 G C 0.425 175.344 174.900 0.031 0.000 1.367 515 G CA -0.283 44.830 45.100 0.022 0.000 0.879 515 G HN 0.736 nan 8.290 nan 0.000 0.563 516 G N -0.971 107.845 108.800 0.028 0.000 2.566 516 G HA2 -0.235 3.666 3.960 -0.099 0.000 0.280 516 G HA3 -0.235 3.666 3.960 -0.099 0.000 0.280 516 G C 1.145 176.068 174.900 0.037 0.000 1.225 516 G CA 1.311 46.430 45.100 0.031 0.000 0.966 516 G HN 1.458 nan 8.290 nan 0.000 0.560 517 R N 0.297 120.823 120.500 0.043 0.000 2.120 517 R HA 0.066 4.346 4.340 -0.099 0.000 0.234 517 R C 3.213 179.557 176.300 0.074 0.000 1.123 517 R CA 1.845 57.975 56.100 0.050 0.000 0.975 517 R CB -0.571 29.763 30.300 0.057 0.000 0.866 517 R HN 0.697 nan 8.270 nan 0.000 0.446 518 A N 1.300 124.173 122.820 0.089 0.000 1.940 518 A HA -0.142 4.119 4.320 -0.099 0.000 0.219 518 A C 2.358 179.987 177.584 0.074 0.000 1.176 518 A CA 1.752 53.855 52.037 0.110 0.000 0.631 518 A CB -0.533 18.532 19.000 0.109 0.000 0.814 518 A HN 0.397 nan 8.150 nan 0.000 0.446 519 A N -1.191 121.660 122.820 0.053 0.000 1.930 519 A HA -0.049 4.212 4.320 -0.099 0.000 0.217 519 A C 2.280 179.892 177.584 0.047 0.000 1.175 519 A CA 2.159 54.218 52.037 0.036 0.000 0.627 519 A CB -1.176 17.839 19.000 0.025 0.000 0.815 519 A HN 0.418 nan 8.150 nan 0.000 0.443 520 T N -0.709 113.883 114.554 0.063 0.000 2.788 520 T HA -0.180 4.111 4.350 -0.099 0.000 0.268 520 T C 1.895 176.655 174.700 0.100 0.000 1.044 520 T CA 1.540 63.705 62.100 0.109 0.000 1.139 520 T CB -0.658 68.230 68.868 0.034 0.000 0.867 520 T HN 0.583 nan 8.240 nan 0.000 0.454 521 C N 1.327 120.646 119.300 0.032 0.000 2.432 521 C HA 0.022 4.422 4.460 -0.099 0.000 0.277 521 C C 3.095 178.072 174.990 -0.022 0.000 1.249 521 C CA 0.507 59.496 59.018 -0.048 0.000 1.725 521 C CB -1.532 26.154 27.740 -0.089 0.000 2.028 521 C HN 0.718 nan 8.230 nan 0.000 0.477 522 G N 0.261 109.093 108.800 0.053 0.000 2.476 522 G HA2 -0.319 3.581 3.960 -0.099 0.000 0.218 522 G HA3 -0.319 3.581 3.960 -0.099 0.000 0.218 522 G C 1.619 176.547 174.900 0.046 0.000 1.164 522 G CA 1.371 46.535 45.100 0.107 0.000 0.768 522 G HN 0.650 nan 8.290 nan 0.000 0.560 523 K N -0.930 119.456 120.400 -0.024 0.000 2.025 523 K HA -0.070 4.190 4.320 -0.099 0.000 0.207 523 K C 2.269 178.681 176.600 -0.314 0.000 1.049 523 K CA 1.248 57.438 56.287 -0.162 0.000 0.933 523 K CB -0.266 32.125 32.500 -0.180 0.000 0.714 523 K HN 0.417 nan 8.250 nan 0.000 0.438 524 Y N 0.579 120.696 120.300 -0.306 0.000 2.262 524 Y HA 0.023 4.520 4.550 -0.089 0.000 0.295 524 Y C 2.006 177.673 175.900 -0.388 0.000 1.121 524 Y CA 0.765 58.519 58.100 -0.576 0.000 1.144 524 Y CB -0.076 37.717 38.460 -1.111 0.000 1.043 524 Y HN -0.061 nan 8.280 nan 0.000 0.528 525 L N -1.655 119.444 121.223 -0.207 0.000 2.141 525 L HA -0.141 4.140 4.340 -0.099 0.000 0.209 525 L C 0.695 177.280 176.870 -0.474 0.000 1.094 525 L CA 1.346 55.989 54.840 -0.329 0.000 0.763 525 L CB -0.330 41.310 42.059 -0.698 0.000 0.908 525 L HN 0.191 nan 8.230 nan 0.000 0.437 526 F N -1.837 118.067 119.950 -0.076 0.000 2.698 526 F HA 0.187 4.660 4.527 -0.090 0.000 0.304 526 F C 1.725 177.206 175.800 -0.532 0.000 1.108 526 F CA -0.372 57.369 58.000 -0.432 0.000 1.263 526 F CB -0.735 38.015 39.000 -0.417 0.000 1.013 526 F HN 0.007 nan 8.300 nan 0.000 0.532 527 N N 1.313 119.931 118.700 -0.137 0.000 2.192 527 N HA -0.202 4.479 4.740 -0.099 0.000 0.188 527 N C 1.980 177.462 175.510 -0.045 0.000 1.013 527 N CA 1.828 54.818 53.050 -0.101 0.000 0.863 527 N CB -0.147 38.303 38.487 -0.062 0.000 0.990 527 N HN 0.607 nan 8.380 nan 0.000 0.430 528 W N 0.522 121.866 121.300 0.072 0.000 2.387 528 W HA -0.017 4.581 4.660 -0.103 0.000 0.272 528 W C 1.553 178.130 176.519 0.097 0.000 1.224 528 W CA 0.703 58.100 57.345 0.088 0.000 1.210 528 W CB -0.712 28.814 29.460 0.110 0.000 1.125 528 W HN -0.013 nan 8.180 nan 0.000 0.572 529 A N 1.589 124.027 122.820 -0.635 0.000 2.016 529 A HA 0.125 4.386 4.320 -0.099 0.000 0.217 529 A C 1.236 178.687 177.584 -0.222 0.000 1.162 529 A CA 1.186 52.853 52.037 -0.617 0.000 0.662 529 A CB -0.930 17.469 19.000 -1.002 0.000 0.812 529 A HN 0.165 nan 8.150 nan 0.000 0.450 530 V N -1.617 118.192 119.914 -0.175 0.000 2.644 530 V HA 0.336 4.397 4.120 -0.099 0.000 0.295 530 V C 1.215 177.279 176.094 -0.049 0.000 1.053 530 V CA -0.220 62.014 62.300 -0.110 0.000 0.987 530 V CB 1.430 33.181 31.823 -0.120 0.000 1.006 530 V HN 0.537 nan 8.190 nan 0.000 0.472 531 K N 2.342 122.718 120.400 -0.040 0.000 2.057 531 K HA -0.093 4.168 4.320 -0.099 0.000 0.207 531 K C 0.851 177.437 176.600 -0.024 0.000 1.049 531 K CA 1.934 58.210 56.287 -0.019 0.000 0.931 531 K CB -0.087 32.403 32.500 -0.017 0.000 0.714 531 K HN 0.744 nan 8.250 nan 0.000 0.440 532 T N 0.902 115.434 114.554 -0.037 0.000 2.809 532 T HA 0.381 4.672 4.350 -0.099 0.000 0.284 532 T C -1.387 173.283 174.700 -0.049 0.000 0.992 532 T CA -0.899 61.177 62.100 -0.039 0.000 0.957 532 T CB 1.279 70.125 68.868 -0.037 0.000 0.942 532 T HN 0.081 nan 8.240 nan 0.000 0.439 533 K N 3.469 123.840 120.400 -0.048 0.000 2.143 533 K HA 0.579 4.840 4.320 -0.099 0.000 0.272 533 K C -0.381 176.178 176.600 -0.068 0.000 1.001 533 K CA -0.642 55.611 56.287 -0.056 0.000 0.915 533 K CB 0.663 33.139 32.500 -0.039 0.000 1.047 533 K HN 0.406 nan 8.250 nan 0.000 0.458 534 L N 2.361 123.527 121.223 -0.094 0.000 2.485 534 L HA 0.075 4.356 4.340 -0.099 0.000 0.275 534 L C 0.242 177.049 176.870 -0.104 0.000 1.207 534 L CA 0.293 55.066 54.840 -0.112 0.000 0.855 534 L CB 0.038 41.998 42.059 -0.165 0.000 1.114 534 L HN 0.428 nan 8.230 nan 0.000 0.485 535 K N 3.552 123.903 120.400 -0.082 0.000 2.316 535 K HA 0.368 4.628 4.320 -0.099 0.000 0.289 535 K C -0.939 175.606 176.600 -0.090 0.000 1.070 535 K CA 0.107 56.358 56.287 -0.060 0.000 0.928 535 K CB 0.045 32.526 32.500 -0.032 0.000 1.039 535 K HN 0.474 nan 8.250 nan 0.000 0.480 536 L N 4.228 125.393 121.223 -0.097 0.000 2.350 536 L HA 0.401 4.681 4.340 -0.099 0.000 0.275 536 L C 0.457 177.351 176.870 0.040 0.000 1.099 536 L CA -0.501 54.245 54.840 -0.155 0.000 0.808 536 L CB 1.402 43.334 42.059 -0.211 0.000 1.149 536 L HN 0.873 nan 8.230 nan 0.000 0.442 537 T N -0.113 114.518 114.554 0.128 0.000 2.916 537 T HA 0.573 4.863 4.350 -0.099 0.000 0.292 537 T C -2.763 172.071 174.700 0.224 0.000 1.055 537 T CA -2.362 59.829 62.100 0.153 0.000 1.009 537 T CB 1.837 70.758 68.868 0.088 0.000 1.118 537 T HN 0.181 nan 8.240 nan 0.000 0.497 538 P HA 0.188 nan 4.420 nan 0.000 0.262 538 P C -0.383 176.934 177.300 0.028 0.000 1.182 538 P CA -0.048 63.103 63.100 0.085 0.000 0.761 538 P CB 0.053 31.785 31.700 0.053 0.000 0.795 539 I N 6.322 126.844 120.570 -0.079 0.000 2.533 539 I HA 0.037 4.147 4.170 -0.099 0.000 0.284 539 I C -1.032 175.036 176.117 -0.080 0.000 1.109 539 I CA -1.503 59.698 61.300 -0.166 0.000 1.412 539 I CB 0.687 38.487 38.000 -0.334 0.000 1.396 539 I HN 0.362 nan 8.210 nan 0.000 0.543 540 P HA -0.229 nan 4.420 nan 0.000 0.214 540 P C 1.385 178.659 177.300 -0.044 0.000 1.163 540 P CA 1.358 64.437 63.100 -0.034 0.000 0.889 540 P CB 0.181 31.869 31.700 -0.021 0.000 0.790 541 A N -0.083 122.703 122.820 -0.057 0.000 2.019 541 A HA -0.024 4.237 4.320 -0.099 0.000 0.219 541 A C 2.167 179.712 177.584 -0.065 0.000 1.164 541 A CA 1.615 53.619 52.037 -0.054 0.000 0.644 541 A CB -1.474 17.494 19.000 -0.053 0.000 0.805 541 A HN 0.210 nan 8.150 nan 0.000 0.449 542 A N -1.165 121.608 122.820 -0.078 0.000 2.255 542 A HA 0.179 4.439 4.320 -0.099 0.000 0.206 542 A C 1.961 179.505 177.584 -0.067 0.000 1.193 542 A CA 1.336 53.326 52.037 -0.079 0.000 0.794 542 A CB -0.447 18.506 19.000 -0.078 0.000 0.794 542 A HN 0.385 nan 8.150 nan 0.000 0.481 543 S N -1.365 114.303 115.700 -0.054 0.000 2.505 543 S HA 0.102 4.512 4.470 -0.099 0.000 0.216 543 S C 1.788 176.359 174.600 -0.048 0.000 1.018 543 S CA -0.184 57.989 58.200 -0.046 0.000 0.911 543 S CB -0.066 63.115 63.200 -0.030 0.000 0.818 543 S HN 0.556 nan 8.310 nan 0.000 0.497 544 R N 0.683 121.153 120.500 -0.050 0.000 2.280 544 R HA 0.292 4.572 4.340 -0.099 0.000 0.195 544 R C 0.188 176.452 176.300 -0.059 0.000 0.935 544 R CA -0.057 56.016 56.100 -0.045 0.000 1.033 544 R CB -0.327 29.952 30.300 -0.034 0.000 0.964 544 R HN 0.360 nan 8.270 nan 0.000 0.489 545 L N 2.336 123.508 121.223 -0.085 0.000 2.453 545 L HA -0.003 4.278 4.340 -0.099 0.000 0.272 545 L C 0.410 177.203 176.870 -0.128 0.000 1.182 545 L CA -0.048 54.724 54.840 -0.114 0.000 0.858 545 L CB 0.418 42.375 42.059 -0.169 0.000 1.120 545 L HN -0.132 nan 8.230 nan 0.000 0.474 546 D N 4.178 124.514 120.400 -0.107 0.000 2.453 546 D HA 0.107 4.688 4.640 -0.099 0.000 0.223 546 D C 0.246 176.456 176.300 -0.150 0.000 1.183 546 D CA -0.263 53.684 54.000 -0.088 0.000 0.933 546 D CB 0.794 41.575 40.800 -0.031 0.000 1.038 546 D HN 0.186 nan 8.370 nan 0.000 0.513 547 L N 2.690 123.765 121.223 -0.247 0.000 2.728 547 L HA 0.122 4.403 4.340 -0.099 0.000 0.235 547 L C 0.823 177.630 176.870 -0.105 0.000 1.197 547 L CA -0.041 54.519 54.840 -0.466 0.000 0.992 547 L CB -0.981 40.706 42.059 -0.618 0.000 1.263 547 L HN 0.282 nan 8.230 nan 0.000 0.484 548 S N -1.096 114.599 115.700 -0.008 0.000 2.564 548 S HA 0.467 4.878 4.470 -0.099 0.000 0.278 548 S C 1.355 176.007 174.600 0.086 0.000 1.333 548 S CA 0.135 58.361 58.200 0.044 0.000 1.048 548 S CB 1.072 64.282 63.200 0.017 0.000 0.900 548 S HN 0.615 nan 8.310 nan 0.000 0.505 549 G N 1.286 110.102 108.800 0.027 0.000 2.159 549 G HA2 -0.228 3.673 3.960 -0.099 0.000 0.256 549 G HA3 -0.228 3.673 3.960 -0.099 0.000 0.256 549 G C -0.383 174.494 174.900 -0.038 0.000 0.977 549 G CA 0.130 45.124 45.100 -0.178 0.000 0.652 549 G HN 0.697 nan 8.290 nan 0.000 0.531 550 W N -0.034 121.136 121.300 -0.216 0.000 2.520 550 W HA 0.711 5.351 4.660 -0.034 0.000 0.323 550 W C 0.564 176.896 176.519 -0.313 0.000 1.062 550 W CA -1.005 56.043 57.345 -0.495 0.000 1.215 550 W CB 0.088 29.109 29.460 -0.732 0.000 1.340 550 W HN 0.342 nan 8.180 nan 0.000 0.516 551 F N 1.153 121.251 119.950 0.247 0.000 3.039 551 F HA -0.280 4.160 4.527 -0.145 0.000 0.287 551 F C 0.581 176.504 175.800 0.205 0.000 0.956 551 F CA 0.214 58.369 58.000 0.259 0.000 0.971 551 F CB -1.952 37.168 39.000 0.199 0.000 0.943 551 F HN 0.145 nan 8.300 nan 0.000 0.766 552 V N -1.594 118.499 119.914 0.298 0.000 2.627 552 V HA 0.647 4.707 4.120 -0.099 0.000 0.239 552 V C 1.325 177.561 176.094 0.238 0.000 1.077 552 V CA 1.045 63.480 62.300 0.225 0.000 1.103 552 V CB 0.447 32.374 31.823 0.174 0.000 0.802 552 V HN 0.686 nan 8.190 nan 0.000 0.482 553 A N -0.781 122.150 122.820 0.184 0.000 2.602 553 A HA 0.769 5.030 4.320 -0.099 0.000 0.290 553 A C -0.241 177.034 177.584 -0.516 0.000 1.114 553 A CA 0.080 52.082 52.037 -0.059 0.000 0.683 553 A CB 1.003 19.826 19.000 -0.294 0.000 1.281 553 A HN 0.413 nan 8.150 nan 0.000 0.416 554 G N -1.336 106.886 108.800 -0.963 0.000 2.400 554 G HA2 0.536 4.436 3.960 -0.099 0.000 0.301 554 G HA3 0.536 4.436 3.960 -0.099 0.000 0.301 554 G C -0.903 173.345 174.900 -1.086 0.000 1.154 554 G CA -0.062 44.131 45.100 -1.512 0.000 0.852 554 G HN 0.621 nan 8.290 nan 0.000 0.511 555 Y N 0.469 120.562 120.300 -0.345 0.000 2.777 555 Y HA 0.281 4.768 4.550 -0.104 0.000 0.248 555 Y C 1.180 177.009 175.900 -0.119 0.000 1.127 555 Y CA -0.868 57.134 58.100 -0.164 0.000 1.149 555 Y CB 0.353 38.747 38.460 -0.111 0.000 1.230 555 Y HN 0.521 nan 8.280 nan 0.000 0.586 556 S N 0.895 116.571 115.700 -0.040 0.000 2.575 556 S HA 0.291 4.701 4.470 -0.099 0.000 0.295 556 S C 1.486 176.111 174.600 0.042 0.000 1.267 556 S CA 1.540 59.749 58.200 0.014 0.000 1.074 556 S CB -0.015 63.200 63.200 0.024 0.000 0.829 556 S HN 1.127 nan 8.310 nan 0.000 0.497 557 G N 3.553 112.377 108.800 0.040 0.000 2.168 557 G HA2 -0.238 3.663 3.960 -0.099 0.000 0.263 557 G HA3 -0.238 3.663 3.960 -0.099 0.000 0.263 557 G C 0.795 175.722 174.900 0.045 0.000 0.977 557 G CA 0.465 45.591 45.100 0.043 0.000 0.659 557 G HN 1.363 nan 8.290 nan 0.000 0.533 558 G N -0.410 108.419 108.800 0.050 0.000 3.042 558 G HA2 0.385 4.285 3.960 -0.099 0.000 0.212 558 G HA3 0.385 4.285 3.960 -0.099 0.000 0.212 558 G C 0.468 175.372 174.900 0.007 0.000 1.166 558 G CA 1.078 46.221 45.100 0.071 0.000 0.767 558 G HN 1.100 nan 8.290 nan 0.000 0.546 559 D N -0.362 120.005 120.400 -0.055 0.000 2.705 559 D HA -0.158 4.423 4.640 -0.099 0.000 0.240 559 D C -0.151 176.044 176.300 -0.175 0.000 1.137 559 D CA 0.369 54.296 54.000 -0.121 0.000 0.677 559 D CB -1.112 39.632 40.800 -0.092 0.000 1.049 559 D HN 0.112 nan 8.370 nan 0.000 0.427 560 I N 1.348 121.777 120.570 -0.236 0.000 2.404 560 I HA 0.366 4.476 4.170 -0.099 0.000 0.293 560 I C -0.121 175.724 176.117 -0.453 0.000 0.992 560 I CA -0.751 60.298 61.300 -0.417 0.000 1.149 560 I CB 1.306 38.904 38.000 -0.670 0.000 1.315 560 I HN 0.079 nan 8.210 nan 0.000 0.446 561 Y N 6.007 125.930 120.300 -0.628 0.000 2.391 561 Y HA 0.514 5.009 4.550 -0.092 0.000 0.341 561 Y C -0.446 175.068 175.900 -0.643 0.000 0.965 561 Y CA -0.360 57.404 58.100 -0.559 0.000 1.067 561 Y CB 1.080 39.338 38.460 -0.337 0.000 1.199 561 Y HN 0.514 nan 8.280 nan 0.000 0.450 562 H N 0.000 118.449 119.070 -1.034 0.000 2.539 562 H HA 0.000 4.500 4.556 -0.094 0.000 0.296 562 H CA 0.000 55.585 56.048 -0.771 0.000 1.023 562 H CB 0.000 29.265 29.762 -0.829 0.000 1.292 562 H HN 0.000 nan 8.280 nan 0.000 0.496