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 3h5s_1_B 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 0.000 175.299 175.328 -0.048 0.000 0.993 1 H CA 0.000 56.029 56.048 -0.032 0.000 1.023 1 H CB 0.000 29.748 29.762 -0.023 0.000 1.292 2 M N 0.913 120.508 119.600 -0.008 0.000 2.233 2 M HA 0.154 4.638 4.480 0.007 0.000 0.350 2 M C 1.691 177.899 176.300 -0.152 0.000 1.176 2 M CA 0.199 55.471 55.300 -0.048 0.000 1.150 2 M CB 1.025 33.605 32.600 -0.035 0.000 1.530 2 M HN 0.534 nan 8.290 nan 0.000 0.459 3 S N 2.365 117.905 115.700 -0.267 0.000 2.383 3 S HA -0.093 4.381 4.470 0.007 0.000 0.229 3 S C 0.125 174.309 174.600 -0.694 0.000 1.030 3 S CA 1.004 58.913 58.200 -0.486 0.000 1.002 3 S CB -0.229 62.596 63.200 -0.626 0.000 0.829 3 S HN 0.652 nan 8.310 nan 0.000 0.467 4 Y N 0.689 120.823 120.300 -0.278 0.000 2.562 4 Y HA 0.566 5.120 4.550 0.007 0.000 0.345 4 Y C -0.048 175.539 175.900 -0.522 0.000 1.045 4 Y CA -0.932 56.874 58.100 -0.490 0.000 1.028 4 Y CB 1.949 39.946 38.460 -0.772 0.000 1.297 4 Y HN 0.122 nan 8.280 nan 0.000 0.463 5 T N -2.471 111.807 114.554 -0.461 0.000 2.893 5 T HA 0.713 5.067 4.350 0.007 0.000 0.291 5 T C -1.357 173.006 174.700 -0.561 0.000 1.028 5 T CA -0.865 61.007 62.100 -0.380 0.000 0.995 5 T CB 1.360 70.146 68.868 -0.137 0.000 1.051 5 T HN 0.560 nan 8.240 nan 0.000 0.470 6 W N 0.633 121.984 121.300 0.086 0.000 2.844 6 W HA 0.484 5.148 4.660 0.007 0.000 0.340 6 W C 1.326 177.871 176.519 0.044 0.000 1.093 6 W CA -0.821 56.559 57.345 0.059 0.000 1.212 6 W CB 2.167 31.647 29.460 0.033 0.000 1.422 6 W HN 0.913 nan 8.180 nan 0.000 0.515 7 T N -2.237 112.498 114.554 0.302 0.000 3.057 7 T HA 0.306 4.660 4.350 0.007 0.000 0.254 7 T C 1.450 176.235 174.700 0.141 0.000 1.094 7 T CA 0.839 63.042 62.100 0.172 0.000 1.088 7 T CB 0.053 68.999 68.868 0.131 0.000 0.934 7 T HN 1.252 nan 8.240 nan 0.000 0.497 8 G N 1.279 110.172 108.800 0.154 0.000 2.213 8 G HA2 -0.011 3.953 3.960 0.007 0.000 0.226 8 G HA3 -0.011 3.953 3.960 0.007 0.000 0.226 8 G C 0.356 175.281 174.900 0.041 0.000 0.992 8 G CA -0.133 45.010 45.100 0.071 0.000 0.632 8 G HN 1.154 nan 8.290 nan 0.000 0.511 9 A N 0.904 123.762 122.820 0.064 0.000 2.462 9 A HA 0.634 4.958 4.320 0.007 0.000 0.243 9 A C 0.859 178.451 177.584 0.014 0.000 1.076 9 A CA 0.129 52.191 52.037 0.041 0.000 0.773 9 A CB 0.208 19.241 19.000 0.056 0.000 1.010 9 A HN 0.864 nan 8.150 nan 0.000 0.493 10 L N 2.053 123.271 121.223 -0.007 0.000 2.436 10 L HA 0.240 4.584 4.340 0.007 0.000 0.265 10 L C 0.111 176.964 176.870 -0.027 0.000 1.168 10 L CA -0.197 54.621 54.840 -0.036 0.000 0.815 10 L CB 0.572 42.613 42.059 -0.029 0.000 1.109 10 L HN 0.552 nan 8.230 nan 0.000 0.462 11 I N 1.813 122.349 120.570 -0.056 0.000 2.379 11 I HA 0.097 4.271 4.170 0.007 0.000 0.290 11 I C 0.475 176.584 176.117 -0.014 0.000 1.063 11 I CA -0.058 61.223 61.300 -0.032 0.000 1.351 11 I CB 0.842 38.807 38.000 -0.059 0.000 1.410 11 I HN 0.647 nan 8.210 nan 0.000 0.505 12 T N 4.818 119.375 114.554 0.004 0.000 2.895 12 T HA 0.589 4.943 4.350 0.007 0.000 0.283 12 T C -2.419 172.294 174.700 0.023 0.000 1.014 12 T CA -2.041 60.065 62.100 0.010 0.000 1.037 12 T CB 1.857 70.731 68.868 0.010 0.000 1.006 12 T HN 0.248 nan 8.240 nan 0.000 0.468 13 P HA 0.305 nan 4.420 nan 0.000 0.274 13 P C -0.043 177.279 177.300 0.036 0.000 1.256 13 P CA -0.692 62.429 63.100 0.035 0.000 0.795 13 P CB 0.770 32.491 31.700 0.036 0.000 1.038 14 C N -0.266 119.060 119.300 0.042 0.000 3.038 14 C HA 0.694 5.158 4.460 0.007 0.000 0.279 14 C C 0.601 175.611 174.990 0.033 0.000 1.276 14 C CA 0.753 59.794 59.018 0.038 0.000 1.697 14 C CB -1.476 26.293 27.740 0.049 0.000 2.032 14 C HN 0.758 nan 8.230 nan 0.000 0.636 15 A N -0.623 122.219 122.820 0.036 0.000 2.452 15 A HA 0.620 4.944 4.320 0.007 0.000 0.294 15 A C -0.790 176.821 177.584 0.044 0.000 1.010 15 A CA 0.088 52.147 52.037 0.037 0.000 0.613 15 A CB -0.639 18.384 19.000 0.038 0.000 1.363 15 A HN 0.920 nan 8.150 nan 0.000 0.463 16 A N 0.183 123.032 122.820 0.048 0.000 2.540 16 A HA 0.489 4.813 4.320 0.007 0.000 0.239 16 A C 0.088 177.717 177.584 0.075 0.000 1.061 16 A CA 0.774 52.845 52.037 0.057 0.000 0.758 16 A CB -0.388 18.646 19.000 0.056 0.000 0.991 16 A HN 0.583 nan 8.150 nan 0.000 0.502 17 E N 1.868 122.118 120.200 0.083 0.000 2.176 17 E HA 0.334 4.688 4.350 0.007 0.000 0.267 17 E C -0.930 175.755 176.600 0.142 0.000 0.893 17 E CA -0.426 56.039 56.400 0.107 0.000 0.761 17 E CB 1.623 31.374 29.700 0.086 0.000 1.133 17 E HN 0.761 nan 8.360 nan 0.000 0.409 18 E N 1.050 121.380 120.200 0.217 0.000 2.231 18 E HA 0.156 4.510 4.350 0.007 0.000 0.277 18 E C 0.280 177.115 176.600 0.390 0.000 0.999 18 E CA -0.244 56.322 56.400 0.278 0.000 0.827 18 E CB 1.468 31.351 29.700 0.304 0.000 1.101 18 E HN 0.540 nan 8.360 nan 0.000 0.393 19 S N 2.306 118.210 115.700 0.340 0.000 2.514 19 S HA 0.039 4.513 4.470 0.007 0.000 0.223 19 S C 0.704 175.593 174.600 0.481 0.000 1.046 19 S CA -0.128 58.302 58.200 0.383 0.000 0.914 19 S CB 0.239 63.591 63.200 0.253 0.000 0.807 19 S HN 0.316 nan 8.310 nan 0.000 0.497 20 K N 1.455 122.048 120.400 0.322 0.000 2.249 20 K HA 0.327 4.651 4.320 0.007 0.000 0.280 20 K C -0.624 176.001 176.600 0.042 0.000 1.033 20 K CA -0.819 55.594 56.287 0.210 0.000 0.946 20 K CB 0.627 33.186 32.500 0.098 0.000 1.005 20 K HN 0.247 nan 8.250 nan 0.000 0.469 21 L N 7.186 128.426 121.223 0.028 0.000 2.615 21 L HA 0.096 4.440 4.340 0.007 0.000 0.271 21 L C -2.297 174.299 176.870 -0.456 0.000 1.183 21 L CA -0.783 53.865 54.840 -0.319 0.000 0.933 21 L CB 0.000 42.033 42.059 -0.045 0.000 1.199 21 L HN 0.524 nan 8.230 nan 0.000 0.487 22 P HA 0.203 nan 4.420 nan 0.000 0.271 22 P C -0.971 176.096 177.300 -0.388 0.000 1.216 22 P CA -0.066 62.747 63.100 -0.479 0.000 0.771 22 P CB 0.575 31.954 31.700 -0.535 0.000 0.864 23 I N 3.283 123.682 120.570 -0.284 0.000 2.406 23 I HA 0.311 4.485 4.170 0.007 0.000 0.290 23 I C 0.532 176.545 176.117 -0.173 0.000 0.999 23 I CA -0.648 60.489 61.300 -0.271 0.000 1.124 23 I CB 1.237 39.075 38.000 -0.269 0.000 1.289 23 I HN 0.460 nan 8.210 nan 0.000 0.441 24 N N 4.855 123.468 118.700 -0.146 0.000 3.100 24 N HA 0.460 5.204 4.740 0.007 0.000 0.344 24 N C 0.604 176.076 175.510 -0.064 0.000 1.413 24 N CA -0.444 52.550 53.050 -0.093 0.000 0.752 24 N CB 0.480 38.914 38.487 -0.087 0.000 1.519 24 N HN 0.389 nan 8.380 nan 0.000 0.620 25 A N -0.534 122.259 122.820 -0.044 0.000 2.067 25 A HA 0.091 4.415 4.320 0.007 0.000 0.219 25 A C 1.966 179.538 177.584 -0.020 0.000 1.158 25 A CA 0.888 52.908 52.037 -0.028 0.000 0.661 25 A CB -0.950 18.035 19.000 -0.024 0.000 0.801 25 A HN 0.554 nan 8.150 nan 0.000 0.452 26 L N -0.851 120.357 121.223 -0.025 0.000 2.375 26 L HA -0.035 4.309 4.340 0.007 0.000 0.215 26 L C 2.584 179.479 176.870 0.042 0.000 1.108 26 L CA 0.665 55.507 54.840 0.002 0.000 0.830 26 L CB -0.310 41.731 42.059 -0.030 0.000 0.959 26 L HN 0.258 nan 8.230 nan 0.000 0.457 27 S N 0.693 116.390 115.700 -0.005 0.000 2.359 27 S HA -0.182 4.292 4.470 0.007 0.000 0.223 27 S C 1.690 176.324 174.600 0.056 0.000 1.039 27 S CA 1.691 59.882 58.200 -0.015 0.000 1.042 27 S CB -0.357 62.757 63.200 -0.145 0.000 0.915 27 S HN 0.478 nan 8.310 nan 0.000 0.439 28 N N 1.493 120.243 118.700 0.083 0.000 2.381 28 N HA -0.040 4.704 4.740 0.007 0.000 0.182 28 N C 1.858 177.392 175.510 0.040 0.000 1.025 28 N CA 1.127 54.244 53.050 0.113 0.000 0.888 28 N CB -0.527 38.017 38.487 0.095 0.000 0.965 28 N HN 0.599 nan 8.380 nan 0.000 0.438 29 S N -0.107 115.610 115.700 0.028 0.000 2.442 29 S HA -0.069 4.405 4.470 0.007 0.000 0.236 29 S C 1.792 176.400 174.600 0.014 0.000 1.007 29 S CA 0.528 58.723 58.200 -0.009 0.000 0.965 29 S CB -0.174 63.038 63.200 0.020 0.000 0.773 29 S HN 0.226 nan 8.310 nan 0.000 0.504 30 L N -0.229 121.016 121.223 0.037 0.000 2.349 30 L HA 0.600 4.944 4.340 0.007 0.000 0.200 30 L C 0.120 177.037 176.870 0.077 0.000 1.064 30 L CA 0.836 55.699 54.840 0.038 0.000 0.821 30 L CB 0.210 42.078 42.059 -0.319 0.000 1.027 30 L HN 0.490 nan 8.230 nan 0.000 0.476 31 L N -0.841 120.421 121.223 0.065 0.000 2.562 31 L HA 0.376 4.720 4.340 0.007 0.000 0.266 31 L C 0.343 177.284 176.870 0.118 0.000 0.949 31 L CA -0.275 54.608 54.840 0.072 0.000 0.879 31 L CB 1.486 43.605 42.059 0.101 0.000 1.278 31 L HN -0.019 nan 8.230 nan 0.000 0.404 32 R N 1.236 121.689 120.500 -0.078 0.000 2.225 32 R HA 0.198 4.542 4.340 0.007 0.000 0.194 32 R C -0.050 176.044 176.300 -0.344 0.000 0.957 32 R CA 0.112 56.064 56.100 -0.247 0.000 1.042 32 R CB 0.236 30.414 30.300 -0.203 0.000 1.004 32 R HN 0.635 nan 8.270 nan 0.000 0.509 33 H N 0.621 119.609 119.070 -0.137 0.000 2.855 33 H HA 0.080 4.640 4.556 0.006 0.000 0.238 33 H C 0.417 175.760 175.328 0.025 0.000 1.847 33 H CA -0.300 55.696 56.048 -0.087 0.000 1.368 33 H CB 0.052 29.808 29.762 -0.011 0.000 1.758 33 H HN 0.333 nan 8.280 nan 0.000 0.546 34 H N 0.534 119.695 119.070 0.153 0.000 2.457 34 H HA -0.104 4.458 4.556 0.010 0.000 0.294 34 H C 1.402 176.806 175.328 0.126 0.000 1.064 34 H CA 0.316 56.430 56.048 0.110 0.000 1.330 34 H CB 0.391 30.192 29.762 0.064 0.000 1.395 34 H HN 0.478 nan 8.280 nan 0.000 0.541 35 N N 0.306 119.132 118.700 0.210 0.000 2.550 35 N HA -0.046 4.698 4.740 0.007 0.000 0.186 35 N C 1.281 176.894 175.510 0.171 0.000 1.110 35 N CA 0.714 53.860 53.050 0.160 0.000 0.912 35 N CB 0.091 38.633 38.487 0.090 0.000 0.968 35 N HN 0.480 nan 8.380 nan 0.000 0.448 36 M N -0.303 119.414 119.600 0.195 0.000 2.514 36 M HA 0.079 4.563 4.480 0.007 0.000 0.258 36 M C 0.036 176.511 176.300 0.292 0.000 1.119 36 M CA 0.389 55.815 55.300 0.210 0.000 1.111 36 M CB 0.530 33.241 32.600 0.186 0.000 1.390 36 M HN -0.237 nan 8.290 nan 0.000 0.475 37 V N 1.143 121.237 119.914 0.300 0.000 2.481 37 V HA 0.329 4.453 4.120 0.007 0.000 0.286 37 V C -0.730 175.628 176.094 0.440 0.000 1.042 37 V CA -0.698 61.793 62.300 0.318 0.000 0.928 37 V CB 0.693 32.682 31.823 0.276 0.000 0.986 37 V HN 0.330 nan 8.190 nan 0.000 0.462 38 Y N 2.180 122.647 120.300 0.278 0.000 2.625 38 Y HA 0.900 5.453 4.550 0.006 0.000 0.338 38 Y C -0.482 175.514 175.900 0.161 0.000 1.123 38 Y CA -1.486 56.789 58.100 0.292 0.000 1.046 38 Y CB 1.447 40.028 38.460 0.201 0.000 1.299 38 Y HN 0.713 nan 8.280 nan 0.000 0.464 39 A N 1.584 124.456 122.820 0.086 0.000 2.330 39 A HA 0.664 4.988 4.320 0.007 0.000 0.327 39 A C 0.027 177.679 177.584 0.115 0.000 1.155 39 A CA -0.330 51.543 52.037 -0.273 0.000 0.803 39 A CB 0.364 18.931 19.000 -0.720 0.000 1.208 39 A HN 1.112 nan 8.150 nan 0.000 0.477 40 T N 0.074 114.696 114.554 0.114 0.000 2.900 40 T HA 0.525 4.879 4.350 0.007 0.000 0.307 40 T C 0.406 175.168 174.700 0.103 0.000 1.065 40 T CA 0.457 62.678 62.100 0.201 0.000 1.105 40 T CB 0.681 69.675 68.868 0.210 0.000 0.979 40 T HN 1.557 nan 8.240 nan 0.000 0.544 41 T N -2.013 112.603 114.554 0.103 0.000 2.812 41 T HA 0.480 4.834 4.350 0.007 0.000 0.294 41 T C 1.366 176.097 174.700 0.051 0.000 1.159 41 T CA -0.213 61.930 62.100 0.072 0.000 1.008 41 T CB 1.248 70.165 68.868 0.083 0.000 1.289 41 T HN 0.812 nan 8.240 nan 0.000 0.514 42 S N 0.207 115.930 115.700 0.037 0.000 2.469 42 S HA -0.120 4.354 4.470 0.007 0.000 0.238 42 S C 1.781 176.382 174.600 0.002 0.000 0.998 42 S CA 0.530 58.740 58.200 0.017 0.000 0.957 42 S CB -0.693 62.517 63.200 0.016 0.000 0.764 42 S HN 0.735 nan 8.310 nan 0.000 0.514 43 R N 1.524 122.033 120.500 0.015 0.000 2.193 43 R HA -0.024 4.320 4.340 0.007 0.000 0.229 43 R C 2.125 178.420 176.300 -0.009 0.000 1.110 43 R CA 1.427 57.529 56.100 0.004 0.000 0.988 43 R CB -0.419 29.891 30.300 0.018 0.000 0.871 43 R HN 0.731 nan 8.270 nan 0.000 0.458 44 S N -0.765 114.934 115.700 -0.002 0.000 2.556 44 S HA 0.223 4.697 4.470 0.007 0.000 0.216 44 S C 1.786 176.363 174.600 -0.040 0.000 0.970 44 S CA 0.174 58.365 58.200 -0.016 0.000 0.912 44 S CB 0.823 64.026 63.200 0.006 0.000 0.790 44 S HN 0.266 nan 8.310 nan 0.000 0.504 45 A N 2.239 125.028 122.820 -0.052 0.000 1.940 45 A HA 0.126 4.450 4.320 0.007 0.000 0.219 45 A C 2.294 179.778 177.584 -0.167 0.000 1.176 45 A CA 1.637 53.618 52.037 -0.095 0.000 0.631 45 A CB -1.719 17.223 19.000 -0.096 0.000 0.814 45 A HN 0.646 nan 8.150 nan 0.000 0.446 46 G N -0.209 108.493 108.800 -0.162 0.000 2.440 46 G HA2 -0.223 3.741 3.960 0.007 0.000 0.218 46 G HA3 -0.223 3.741 3.960 0.007 0.000 0.218 46 G C 1.557 176.359 174.900 -0.164 0.000 1.154 46 G CA 1.087 46.068 45.100 -0.199 0.000 0.767 46 G HN 0.448 nan 8.290 nan 0.000 0.552 47 L N -0.318 120.844 121.223 -0.102 0.000 2.046 47 L HA -0.066 4.278 4.340 0.007 0.000 0.208 47 L C 2.960 179.796 176.870 -0.058 0.000 1.077 47 L CA 1.323 56.123 54.840 -0.066 0.000 0.747 47 L CB -0.276 41.758 42.059 -0.043 0.000 0.896 47 L HN 0.176 nan 8.230 nan 0.000 0.432 48 R N 0.343 120.802 120.500 -0.069 0.000 2.081 48 R HA -0.170 4.174 4.340 0.007 0.000 0.235 48 R C 2.203 178.462 176.300 -0.067 0.000 1.131 48 R CA 1.561 57.635 56.100 -0.043 0.000 0.960 48 R CB -0.388 29.890 30.300 -0.036 0.000 0.856 48 R HN 0.370 nan 8.270 nan 0.000 0.436 49 Q N 0.037 119.718 119.800 -0.199 0.000 2.096 49 Q HA -0.190 4.154 4.340 0.007 0.000 0.204 49 Q C 1.990 177.947 176.000 -0.071 0.000 0.982 49 Q CA 2.175 57.787 55.803 -0.318 0.000 0.850 49 Q CB -0.110 28.123 28.738 -0.842 0.000 0.901 49 Q HN 0.335 nan 8.270 nan 0.000 0.422 50 K N 0.700 121.064 120.400 -0.060 0.000 2.063 50 K HA -0.159 4.165 4.320 0.007 0.000 0.208 50 K C 2.006 178.685 176.600 0.132 0.000 1.048 50 K CA 1.315 57.629 56.287 0.044 0.000 0.928 50 K CB -0.025 32.481 32.500 0.010 0.000 0.713 50 K HN 0.093 nan 8.250 nan 0.000 0.442 51 K N 0.541 121.009 120.400 0.113 0.000 2.097 51 K HA -0.094 4.230 4.320 0.007 0.000 0.205 51 K C 1.978 178.776 176.600 0.331 0.000 1.050 51 K CA 1.543 57.933 56.287 0.171 0.000 0.938 51 K CB -0.008 32.561 32.500 0.115 0.000 0.718 51 K HN 0.146 nan 8.250 nan 0.000 0.442 52 V N -1.504 118.592 119.914 0.303 0.000 3.649 52 V HA 0.080 4.204 4.120 0.007 0.000 0.275 52 V C 0.268 176.546 176.094 0.308 0.000 1.281 52 V CA 0.083 62.608 62.300 0.375 0.000 1.143 52 V CB 0.053 32.032 31.823 0.260 0.000 0.892 52 V HN -0.044 nan 8.190 nan 0.000 0.441 53 T N 4.408 119.184 114.554 0.370 0.000 2.781 53 T HA 0.715 5.069 4.350 0.007 0.000 0.305 53 T C -0.738 174.160 174.700 0.329 0.000 1.001 53 T CA -0.048 62.247 62.100 0.325 0.000 0.950 53 T CB 0.125 69.288 68.868 0.490 0.000 0.955 53 T HN 0.616 nan 8.240 nan 0.000 0.471 54 F N -0.332 119.729 119.950 0.185 0.000 2.741 54 F HA 0.707 5.238 4.527 0.006 0.000 0.313 54 F C -1.036 174.816 175.800 0.087 0.000 1.153 54 F CA -1.704 56.367 58.000 0.119 0.000 0.931 54 F CB 0.764 39.824 39.000 0.100 0.000 1.335 54 F HN 0.146 nan 8.300 nan 0.000 0.460 55 D N 0.673 121.276 120.400 0.339 0.000 2.256 55 D HA 0.465 5.109 4.640 0.007 0.000 0.250 55 D C -0.925 175.543 176.300 0.279 0.000 1.093 55 D CA -0.065 54.066 54.000 0.218 0.000 0.882 55 D CB 0.906 41.805 40.800 0.166 0.000 1.185 55 D HN 0.529 nan 8.370 nan 0.000 0.437 56 R N 2.428 123.036 120.500 0.179 0.000 2.387 56 R HA 0.550 4.894 4.340 0.007 0.000 0.314 56 R C -0.960 175.363 176.300 0.039 0.000 0.958 56 R CA -0.685 55.497 56.100 0.137 0.000 0.846 56 R CB 0.936 31.282 30.300 0.077 0.000 1.147 56 R HN 0.283 nan 8.270 nan 0.000 0.447 57 L N 1.888 123.120 121.223 0.016 0.000 2.346 57 L HA 0.531 4.875 4.340 0.007 0.000 0.274 57 L C -0.432 176.400 176.870 -0.064 0.000 1.007 57 L CA -0.337 54.473 54.840 -0.050 0.000 0.818 57 L CB 1.784 43.831 42.059 -0.019 0.000 1.284 57 L HN 0.544 nan 8.230 nan 0.000 0.424 58 Q N 1.332 121.068 119.800 -0.107 0.000 2.285 58 Q HA 0.713 5.057 4.340 0.007 0.000 0.269 58 Q C -1.855 174.086 176.000 -0.099 0.000 1.030 58 Q CA -0.451 55.294 55.803 -0.098 0.000 0.788 58 Q CB 2.787 31.447 28.738 -0.131 0.000 1.266 58 Q HN 0.437 nan 8.270 nan 0.000 0.438 59 V N 5.210 125.086 119.914 -0.064 0.000 2.443 59 V HA 0.464 4.588 4.120 0.007 0.000 0.293 59 V C -0.711 175.376 176.094 -0.013 0.000 1.021 59 V CA -0.574 61.695 62.300 -0.053 0.000 0.848 59 V CB 1.543 33.338 31.823 -0.046 0.000 0.998 59 V HN 0.677 nan 8.190 nan 0.000 0.424 60 L N 5.554 126.728 121.223 -0.082 0.000 2.305 60 L HA 0.654 4.998 4.340 0.007 0.000 0.284 60 L C -0.380 176.492 176.870 0.003 0.000 1.013 60 L CA -0.563 54.186 54.840 -0.152 0.000 0.819 60 L CB 1.797 43.596 42.059 -0.433 0.000 1.227 60 L HN 0.723 nan 8.230 nan 0.000 0.417 61 D N 0.139 120.615 120.400 0.126 0.000 2.592 61 D HA 0.169 4.813 4.640 0.007 0.000 0.259 61 D C 0.278 176.633 176.300 0.092 0.000 1.144 61 D CA -0.644 53.415 54.000 0.098 0.000 1.080 61 D CB 0.838 41.704 40.800 0.111 0.000 1.225 61 D HN 0.275 nan 8.370 nan 0.000 0.619 62 D N -1.208 119.183 120.400 -0.015 0.000 2.144 62 D HA -0.155 4.489 4.640 0.007 0.000 0.199 62 D C 1.755 178.047 176.300 -0.014 0.000 0.984 62 D CA 1.118 55.088 54.000 -0.050 0.000 0.834 62 D CB -0.139 40.586 40.800 -0.125 0.000 0.955 62 D HN 0.412 nan 8.370 nan 0.000 0.465 63 H N -0.200 118.924 119.070 0.090 0.000 2.319 63 H HA -0.190 4.370 4.556 0.007 0.000 0.297 63 H C 2.055 177.407 175.328 0.040 0.000 1.097 63 H CA 1.164 57.258 56.048 0.077 0.000 1.285 63 H CB -0.829 29.008 29.762 0.125 0.000 1.368 63 H HN 0.358 nan 8.280 nan 0.000 0.495 64 Y N 1.709 122.031 120.300 0.036 0.000 2.114 64 Y HA -0.198 4.356 4.550 0.006 0.000 0.284 64 Y C 2.752 178.586 175.900 -0.110 0.000 1.143 64 Y CA 1.592 59.584 58.100 -0.180 0.000 1.135 64 Y CB -0.105 38.118 38.460 -0.395 0.000 0.980 64 Y HN -0.056 nan 8.280 nan 0.000 0.499 65 R N 0.111 120.639 120.500 0.046 0.000 2.092 65 R HA -0.145 4.199 4.340 0.007 0.000 0.231 65 R C 1.761 178.015 176.300 -0.076 0.000 1.119 65 R CA 1.438 57.518 56.100 -0.033 0.000 0.970 65 R CB -0.302 30.029 30.300 0.052 0.000 0.864 65 R HN 0.418 nan 8.270 nan 0.000 0.440 66 D N 0.072 120.453 120.400 -0.032 0.000 2.104 66 D HA -0.134 4.510 4.640 0.007 0.000 0.194 66 D C 1.940 178.211 176.300 -0.048 0.000 0.994 66 D CA 1.125 55.114 54.000 -0.019 0.000 0.830 66 D CB -0.252 40.568 40.800 0.033 0.000 0.959 66 D HN -0.010 nan 8.370 nan 0.000 0.452 67 V N 1.035 120.901 119.914 -0.081 0.000 2.407 67 V HA -0.196 3.928 4.120 0.007 0.000 0.248 67 V C 2.414 178.426 176.094 -0.137 0.000 1.055 67 V CA 0.984 63.221 62.300 -0.106 0.000 1.049 67 V CB -0.418 31.315 31.823 -0.151 0.000 0.662 67 V HN 0.137 nan 8.190 nan 0.000 0.455 68 L N 0.657 121.735 121.223 -0.242 0.000 2.017 68 L HA -0.169 4.175 4.340 0.007 0.000 0.208 68 L C 2.417 179.210 176.870 -0.128 0.000 1.073 68 L CA 2.284 56.978 54.840 -0.243 0.000 0.745 68 L CB -0.898 40.937 42.059 -0.373 0.000 0.894 68 L HN 0.288 nan 8.230 nan 0.000 0.432 69 K N -0.431 119.910 120.400 -0.098 0.000 2.063 69 K HA -0.231 4.093 4.320 0.007 0.000 0.208 69 K C 1.936 178.512 176.600 -0.039 0.000 1.048 69 K CA 2.000 58.253 56.287 -0.056 0.000 0.928 69 K CB -0.153 32.324 32.500 -0.038 0.000 0.713 69 K HN 0.521 nan 8.250 nan 0.000 0.442 70 E N 0.082 120.263 120.200 -0.032 0.000 2.110 70 E HA -0.190 4.164 4.350 0.007 0.000 0.193 70 E C 2.080 178.677 176.600 -0.005 0.000 0.988 70 E CA 1.571 57.965 56.400 -0.010 0.000 0.804 70 E CB -0.065 29.637 29.700 0.005 0.000 0.745 70 E HN 0.388 nan 8.360 nan 0.000 0.458 71 M N 0.445 120.038 119.600 -0.012 0.000 2.132 71 M HA -0.146 4.338 4.480 0.007 0.000 0.263 71 M C 2.108 178.386 176.300 -0.036 0.000 1.065 71 M CA 1.414 56.706 55.300 -0.012 0.000 1.122 71 M CB -0.099 32.494 32.600 -0.010 0.000 1.365 71 M HN -0.073 nan 8.290 nan 0.000 0.411 72 K N 0.420 120.794 120.400 -0.044 0.000 2.097 72 K HA -0.071 4.253 4.320 0.007 0.000 0.206 72 K C 2.124 178.708 176.600 -0.027 0.000 1.049 72 K CA 1.349 57.612 56.287 -0.040 0.000 0.933 72 K CB -0.282 32.191 32.500 -0.044 0.000 0.717 72 K HN 0.286 nan 8.250 nan 0.000 0.442 73 A N 2.086 124.893 122.820 -0.022 0.000 1.883 73 A HA -0.231 4.093 4.320 0.007 0.000 0.217 73 A C 1.897 179.472 177.584 -0.015 0.000 1.186 73 A CA 1.659 53.687 52.037 -0.014 0.000 0.624 73 A CB -0.318 18.677 19.000 -0.010 0.000 0.822 73 A HN 0.191 nan 8.150 nan 0.000 0.444 74 K N -0.475 119.913 120.400 -0.019 0.000 2.057 74 K HA -0.026 4.298 4.320 0.007 0.000 0.206 74 K C 2.294 178.875 176.600 -0.033 0.000 1.050 74 K CA 1.039 57.310 56.287 -0.026 0.000 0.935 74 K CB -0.349 32.131 32.500 -0.034 0.000 0.715 74 K HN 0.436 nan 8.250 nan 0.000 0.439 75 A N 1.301 124.100 122.820 -0.035 0.000 1.978 75 A HA -0.137 4.187 4.320 0.007 0.000 0.220 75 A C 2.092 179.667 177.584 -0.014 0.000 1.170 75 A CA 1.666 53.686 52.037 -0.029 0.000 0.636 75 A CB -0.432 18.552 19.000 -0.026 0.000 0.810 75 A HN 0.168 nan 8.150 nan 0.000 0.448 76 S N -0.424 115.269 115.700 -0.012 0.000 2.507 76 S HA -0.084 4.390 4.470 0.007 0.000 0.235 76 S C 1.890 176.487 174.600 -0.004 0.000 0.988 76 S CA 1.466 59.664 58.200 -0.005 0.000 0.944 76 S CB -0.448 62.750 63.200 -0.005 0.000 0.762 76 S HN 0.911 nan 8.310 nan 0.000 0.526 77 T N -0.986 113.562 114.554 -0.010 0.000 3.081 77 T HA 0.185 4.539 4.350 0.007 0.000 0.255 77 T C 0.546 175.240 174.700 -0.010 0.000 1.113 77 T CA -0.096 61.999 62.100 -0.009 0.000 1.082 77 T CB -0.270 68.591 68.868 -0.012 0.000 0.939 77 T HN 0.025 nan 8.240 nan 0.000 0.506 78 V N 2.122 122.029 119.914 -0.012 0.000 2.555 78 V HA 0.330 4.454 4.120 0.007 0.000 0.286 78 V C 0.217 176.310 176.094 -0.001 0.000 1.044 78 V CA -0.657 61.635 62.300 -0.013 0.000 1.026 78 V CB 1.057 32.868 31.823 -0.020 0.000 0.981 78 V HN 0.391 nan 8.190 nan 0.000 0.480 79 K N 3.695 124.094 120.400 -0.001 0.000 2.307 79 K HA 0.730 5.054 4.320 0.007 0.000 0.263 79 K C -0.550 176.055 176.600 0.008 0.000 0.973 79 K CA -0.395 55.897 56.287 0.008 0.000 0.846 79 K CB 1.350 33.855 32.500 0.009 0.000 1.100 79 K HN 0.839 nan 8.250 nan 0.000 0.438 80 A N 4.090 126.920 122.820 0.016 0.000 2.355 80 A HA 0.493 4.817 4.320 0.007 0.000 0.324 80 A C -1.196 176.407 177.584 0.033 0.000 1.117 80 A CA -0.886 51.162 52.037 0.018 0.000 0.785 80 A CB 0.944 19.951 19.000 0.012 0.000 1.254 80 A HN 0.830 nan 8.150 nan 0.000 0.453 81 K N 2.359 122.781 120.400 0.038 0.000 2.203 81 K HA 0.695 5.019 4.320 0.007 0.000 0.251 81 K C -1.248 175.383 176.600 0.052 0.000 0.944 81 K CA -0.620 55.692 56.287 0.042 0.000 0.829 81 K CB 1.251 33.772 32.500 0.035 0.000 1.125 81 K HN 0.554 nan 8.250 nan 0.000 0.430 82 L N 2.768 124.019 121.223 0.047 0.000 2.453 82 L HA 0.083 4.427 4.340 0.007 0.000 0.272 82 L C -0.093 176.770 176.870 -0.012 0.000 1.182 82 L CA -0.747 54.110 54.840 0.027 0.000 0.858 82 L CB 0.271 42.340 42.059 0.015 0.000 1.120 82 L HN 0.521 nan 8.230 nan 0.000 0.474 83 L N 2.579 123.780 121.223 -0.037 0.000 2.371 83 L HA 0.197 4.541 4.340 0.007 0.000 0.272 83 L C 0.627 177.403 176.870 -0.156 0.000 1.124 83 L CA 0.420 55.216 54.840 -0.073 0.000 0.816 83 L CB 1.382 43.398 42.059 -0.072 0.000 1.129 83 L HN 0.737 nan 8.230 nan 0.000 0.448 84 S N 1.597 117.217 115.700 -0.134 0.000 2.589 84 S HA 0.198 4.672 4.470 0.007 0.000 0.265 84 S C 1.361 175.838 174.600 -0.204 0.000 1.342 84 S CA -0.651 57.451 58.200 -0.164 0.000 1.005 84 S CB 0.716 63.853 63.200 -0.105 0.000 0.909 84 S HN 0.331 nan 8.310 nan 0.000 0.555 85 V N 1.580 121.354 119.914 -0.234 0.000 2.231 85 V HA -0.234 3.890 4.120 0.007 0.000 0.248 85 V C 2.826 178.813 176.094 -0.178 0.000 1.054 85 V CA 2.596 64.742 62.300 -0.256 0.000 1.015 85 V CB -1.427 30.200 31.823 -0.327 0.000 0.638 85 V HN 1.091 nan 8.190 nan 0.000 0.444 86 E N 0.294 120.415 120.200 -0.133 0.000 2.065 86 E HA -0.319 4.035 4.350 0.007 0.000 0.201 86 E C 2.067 178.601 176.600 -0.110 0.000 1.016 86 E CA 2.304 58.642 56.400 -0.103 0.000 0.818 86 E CB -0.295 29.362 29.700 -0.073 0.000 0.749 86 E HN 0.724 nan 8.360 nan 0.000 0.453 87 E N 0.014 120.145 120.200 -0.115 0.000 2.051 87 E HA -0.210 4.144 4.350 0.007 0.000 0.192 87 E C 2.111 178.606 176.600 -0.176 0.000 0.991 87 E CA 1.092 57.417 56.400 -0.126 0.000 0.799 87 E CB -0.235 29.400 29.700 -0.108 0.000 0.748 87 E HN 0.468 nan 8.360 nan 0.000 0.449 88 A N 0.653 123.364 122.820 -0.182 0.000 1.902 88 A HA -0.205 4.119 4.320 0.007 0.000 0.217 88 A C 2.426 179.906 177.584 -0.174 0.000 1.181 88 A CA 1.263 53.182 52.037 -0.197 0.000 0.623 88 A CB -0.909 17.989 19.000 -0.170 0.000 0.818 88 A HN 0.383 nan 8.150 nan 0.000 0.443 89 C N -0.262 118.951 119.300 -0.145 0.000 2.413 89 C HA -0.084 4.380 4.460 0.007 0.000 0.276 89 C C 2.569 177.485 174.990 -0.123 0.000 1.236 89 C CA 1.312 60.259 59.018 -0.119 0.000 1.735 89 C CB -0.771 26.906 27.740 -0.105 0.000 2.031 89 C HN 0.484 nan 8.230 nan 0.000 0.474 90 K N 0.821 121.149 120.400 -0.120 0.000 2.362 90 K HA 0.085 4.409 4.320 0.007 0.000 0.200 90 K C 1.442 177.977 176.600 -0.108 0.000 1.046 90 K CA 0.780 57.010 56.287 -0.095 0.000 0.952 90 K CB -0.456 32.000 32.500 -0.073 0.000 0.753 90 K HN 0.551 nan 8.250 nan 0.000 0.466 91 L N 0.888 121.994 121.223 -0.196 0.000 2.599 91 L HA 0.009 4.353 4.340 0.007 0.000 0.230 91 L C 0.322 177.062 176.870 -0.217 0.000 1.141 91 L CA 0.232 54.902 54.840 -0.284 0.000 0.877 91 L CB -0.173 41.596 42.059 -0.483 0.000 1.009 91 L HN -0.114 nan 8.230 nan 0.000 0.447 92 T N 1.578 116.030 114.554 -0.171 0.000 2.780 92 T HA 0.234 4.588 4.350 0.007 0.000 0.294 92 T C -2.338 172.201 174.700 -0.268 0.000 0.949 92 T CA -1.253 60.739 62.100 -0.180 0.000 1.074 92 T CB 1.089 69.868 68.868 -0.148 0.000 0.910 92 T HN -0.166 nan 8.240 nan 0.000 0.501 93 P HA 0.090 nan 4.420 nan 0.000 0.262 93 P C -1.885 175.108 177.300 -0.513 0.000 1.182 93 P CA -1.208 61.620 63.100 -0.454 0.000 0.761 93 P CB 0.143 31.722 31.700 -0.203 0.000 0.795 94 P HA -0.172 nan 4.420 nan 0.000 0.217 94 P C 0.348 177.261 177.300 -0.646 0.000 1.148 94 P CA 1.741 64.448 63.100 -0.654 0.000 0.828 94 P CB -0.220 31.041 31.700 -0.731 0.000 0.783 95 H N -2.287 116.648 119.070 -0.225 0.000 2.487 95 H HA 0.284 4.845 4.556 0.008 0.000 0.290 95 H C 0.505 175.747 175.328 -0.145 0.000 1.081 95 H CA -0.312 55.645 56.048 -0.150 0.000 1.116 95 H CB -0.210 29.483 29.762 -0.115 0.000 1.560 95 H HN -0.017 nan 8.280 nan 0.000 0.548 96 S N 1.221 116.847 115.700 -0.124 0.000 2.568 96 S HA 0.352 4.826 4.470 0.007 0.000 0.282 96 S C 0.739 175.273 174.600 -0.109 0.000 1.338 96 S CA -0.571 57.553 58.200 -0.126 0.000 1.045 96 S CB 0.217 63.330 63.200 -0.145 0.000 0.873 96 S HN 0.526 nan 8.310 nan 0.000 0.516 97 A N 4.832 127.580 122.820 -0.119 0.000 2.548 97 A HA 0.236 4.560 4.320 0.007 0.000 0.247 97 A C 0.617 178.155 177.584 -0.077 0.000 1.067 97 A CA -0.170 51.818 52.037 -0.082 0.000 0.757 97 A CB -0.230 18.723 19.000 -0.078 0.000 0.996 97 A HN 0.886 nan 8.150 nan 0.000 0.504 98 K N 2.291 122.638 120.400 -0.089 0.000 2.336 98 K HA 0.272 4.596 4.320 0.007 0.000 0.262 98 K C 0.359 176.841 176.600 -0.196 0.000 0.992 98 K CA 0.154 56.346 56.287 -0.158 0.000 0.927 98 K CB 0.378 32.794 32.500 -0.140 0.000 0.956 98 K HN 0.471 nan 8.250 nan 0.000 0.495 99 S N 0.397 115.865 115.700 -0.387 0.000 2.592 99 S HA 0.071 4.545 4.470 0.007 0.000 0.271 99 S C 0.577 174.987 174.600 -0.317 0.000 1.326 99 S CA -0.550 57.416 58.200 -0.391 0.000 1.024 99 S CB 0.697 63.398 63.200 -0.832 0.000 0.921 99 S HN 0.683 nan 8.310 nan 0.000 0.527 100 K N 2.023 122.224 120.400 -0.331 0.000 2.439 100 K HA 0.036 4.360 4.320 0.007 0.000 0.197 100 K C -0.054 176.187 176.600 -0.598 0.000 1.041 100 K CA 0.937 56.927 56.287 -0.495 0.000 0.970 100 K CB -0.109 31.978 32.500 -0.688 0.000 0.773 100 K HN 0.594 nan 8.250 nan 0.000 0.479 101 F N 0.338 120.231 119.950 -0.095 0.000 2.730 101 F HA 0.260 4.791 4.527 0.007 0.000 0.295 101 F C 1.000 176.754 175.800 -0.076 0.000 1.143 101 F CA -0.439 57.547 58.000 -0.024 0.000 1.367 101 F CB 0.687 39.754 39.000 0.111 0.000 0.970 101 F HN 0.058 nan 8.300 nan 0.000 0.514 102 G N 0.609 109.402 108.800 -0.011 0.000 2.165 102 G HA2 -0.269 3.695 3.960 0.007 0.000 0.226 102 G HA3 -0.269 3.695 3.960 0.007 0.000 0.226 102 G C -0.400 174.567 174.900 0.112 0.000 1.035 102 G CA 0.080 45.198 45.100 0.030 0.000 0.744 102 G HN 0.575 nan 8.290 nan 0.000 0.501 103 Y N -2.779 117.465 120.300 -0.093 0.000 2.638 103 Y HA 0.790 5.344 4.550 0.007 0.000 0.335 103 Y C 0.393 176.259 175.900 -0.057 0.000 1.155 103 Y CA -1.013 57.042 58.100 -0.076 0.000 1.046 103 Y CB 0.664 39.068 38.460 -0.094 0.000 1.303 103 Y HN 0.677 nan 8.280 nan 0.000 0.460 104 G N -0.220 108.561 108.800 -0.033 0.000 3.140 104 G HA2 0.541 4.505 3.960 0.007 0.000 0.271 104 G HA3 0.541 4.505 3.960 0.007 0.000 0.271 104 G C 0.165 175.041 174.900 -0.040 0.000 1.370 104 G CA -0.757 44.277 45.100 -0.109 0.000 1.014 104 G HN 1.154 nan 8.290 nan 0.000 0.541 105 A N -0.328 122.436 122.820 -0.095 0.000 1.902 105 A HA -0.015 4.309 4.320 0.007 0.000 0.217 105 A C 2.170 179.682 177.584 -0.120 0.000 1.181 105 A CA 2.098 54.066 52.037 -0.114 0.000 0.623 105 A CB -0.449 18.442 19.000 -0.180 0.000 0.818 105 A HN 0.566 nan 8.150 nan 0.000 0.443 106 K N -0.223 120.097 120.400 -0.134 0.000 2.147 106 K HA -0.120 4.204 4.320 0.007 0.000 0.205 106 K C 1.392 177.956 176.600 -0.061 0.000 1.049 106 K CA 1.377 57.590 56.287 -0.124 0.000 0.936 106 K CB -0.117 32.304 32.500 -0.131 0.000 0.722 106 K HN 0.439 nan 8.250 nan 0.000 0.446 107 D N 0.095 120.488 120.400 -0.010 0.000 2.144 107 D HA -0.120 4.524 4.640 0.007 0.000 0.200 107 D C 1.892 178.205 176.300 0.022 0.000 0.978 107 D CA 0.923 54.941 54.000 0.031 0.000 0.833 107 D CB -0.091 40.779 40.800 0.116 0.000 0.961 107 D HN -0.052 nan 8.370 nan 0.000 0.470 108 V N 1.251 121.193 119.914 0.046 0.000 2.270 108 V HA -0.212 3.912 4.120 0.007 0.000 0.245 108 V C 2.470 178.535 176.094 -0.048 0.000 1.043 108 V CA 1.545 63.854 62.300 0.015 0.000 1.014 108 V CB -0.323 31.523 31.823 0.038 0.000 0.645 108 V HN 0.120 nan 8.190 nan 0.000 0.447 109 R N 0.485 120.940 120.500 -0.074 0.000 2.120 109 R HA -0.089 4.255 4.340 0.007 0.000 0.234 109 R C 1.636 177.893 176.300 -0.072 0.000 1.123 109 R CA 1.318 57.362 56.100 -0.094 0.000 0.975 109 R CB -0.328 29.890 30.300 -0.137 0.000 0.866 109 R HN 0.511 nan 8.270 nan 0.000 0.446 110 N N 0.852 119.516 118.700 -0.059 0.000 2.398 110 N HA 0.076 4.820 4.740 0.007 0.000 0.188 110 N C 0.169 175.654 175.510 -0.042 0.000 1.122 110 N CA 0.244 53.267 53.050 -0.046 0.000 0.866 110 N CB 0.266 38.730 38.487 -0.039 0.000 0.970 110 N HN 0.132 nan 8.380 nan 0.000 0.462 111 L N 0.582 121.776 121.223 -0.050 0.000 3.717 111 L HA -0.229 4.115 4.340 0.007 0.000 0.414 111 L C 0.156 176.999 176.870 -0.046 0.000 1.228 111 L CA 0.039 54.847 54.840 -0.053 0.000 0.918 111 L CB -2.656 39.375 42.059 -0.048 0.000 1.865 111 L HN 0.161 nan 8.230 nan 0.000 0.922 112 S N -0.949 114.725 115.700 -0.043 0.000 2.568 112 S HA 0.243 4.717 4.470 0.007 0.000 0.282 112 S C 1.511 176.082 174.600 -0.047 0.000 1.338 112 S CA -0.070 58.108 58.200 -0.035 0.000 1.045 112 S CB 1.728 64.914 63.200 -0.023 0.000 0.873 112 S HN 0.508 nan 8.310 nan 0.000 0.516 113 S N 2.658 118.341 115.700 -0.028 0.000 2.383 113 S HA -0.234 4.240 4.470 0.007 0.000 0.229 113 S C 1.694 176.277 174.600 -0.029 0.000 1.030 113 S CA 1.247 59.435 58.200 -0.020 0.000 1.002 113 S CB -0.613 62.583 63.200 -0.007 0.000 0.829 113 S HN 0.870 nan 8.310 nan 0.000 0.467 114 K N 1.590 121.971 120.400 -0.032 0.000 2.057 114 K HA 0.049 4.373 4.320 0.007 0.000 0.206 114 K C 2.347 178.840 176.600 -0.178 0.000 1.050 114 K CA 1.064 57.341 56.287 -0.016 0.000 0.935 114 K CB -0.626 31.879 32.500 0.009 0.000 0.715 114 K HN 0.436 nan 8.250 nan 0.000 0.439 115 A N 0.665 123.270 122.820 -0.359 0.000 1.855 115 A HA -0.102 4.222 4.320 0.007 0.000 0.215 115 A C 2.248 179.572 177.584 -0.433 0.000 1.191 115 A CA 1.606 53.179 52.037 -0.773 0.000 0.613 115 A CB -0.777 18.005 19.000 -0.364 0.000 0.829 115 A HN 0.163 nan 8.150 nan 0.000 0.442 116 V N 1.156 120.940 119.914 -0.216 0.000 2.332 116 V HA -0.288 3.836 4.120 0.007 0.000 0.248 116 V C 2.354 178.401 176.094 -0.079 0.000 1.055 116 V CA 2.231 64.438 62.300 -0.155 0.000 1.038 116 V CB -0.995 30.785 31.823 -0.073 0.000 0.651 116 V HN 0.554 nan 8.190 nan 0.000 0.450 117 N N -0.454 118.237 118.700 -0.014 0.000 2.120 117 N HA -0.162 4.582 4.740 0.007 0.000 0.188 117 N C 1.775 177.255 175.510 -0.049 0.000 1.024 117 N CA 1.631 54.694 53.050 0.021 0.000 0.852 117 N CB -0.437 38.038 38.487 -0.019 0.000 1.003 117 N HN 0.609 nan 8.380 nan 0.000 0.424 118 H N 0.521 119.485 119.070 -0.177 0.000 2.353 118 H HA 0.104 4.665 4.556 0.007 0.000 0.300 118 H C 2.093 177.366 175.328 -0.093 0.000 1.090 118 H CA 1.018 56.971 56.048 -0.157 0.000 1.327 118 H CB -0.133 29.489 29.762 -0.234 0.000 1.383 118 H HN 0.165 nan 8.280 nan 0.000 0.508 119 I N -0.180 120.373 120.570 -0.028 0.000 2.179 119 I HA -0.313 3.861 4.170 0.007 0.000 0.242 119 I C 2.234 178.336 176.117 -0.026 0.000 1.088 119 I CA 1.222 62.498 61.300 -0.040 0.000 1.357 119 I CB -0.277 37.632 38.000 -0.152 0.000 1.051 119 I HN 0.422 nan 8.210 nan 0.000 0.409 120 H N 0.464 119.540 119.070 0.010 0.000 2.352 120 H HA -0.151 4.409 4.556 0.007 0.000 0.299 120 H C 2.633 178.004 175.328 0.071 0.000 1.097 120 H CA 1.980 58.053 56.048 0.042 0.000 1.311 120 H CB -0.400 29.355 29.762 -0.011 0.000 1.377 120 H HN 0.423 nan 8.280 nan 0.000 0.504 121 S N 0.287 116.051 115.700 0.105 0.000 2.383 121 S HA -0.082 4.392 4.470 0.007 0.000 0.227 121 S C 2.384 176.999 174.600 0.025 0.000 1.026 121 S CA 1.199 59.410 58.200 0.018 0.000 0.981 121 S CB -0.804 62.331 63.200 -0.107 0.000 0.818 121 S HN 0.108 nan 8.310 nan 0.000 0.472 122 V N 0.908 120.851 119.914 0.049 0.000 2.343 122 V HA -0.127 3.997 4.120 0.007 0.000 0.247 122 V C 2.247 178.405 176.094 0.105 0.000 1.051 122 V CA 1.801 64.134 62.300 0.054 0.000 1.036 122 V CB -1.126 30.748 31.823 0.086 0.000 0.654 122 V HN 0.705 nan 8.190 nan 0.000 0.451 123 W N 1.337 122.630 121.300 -0.012 0.000 2.335 123 W HA -0.246 4.418 4.660 0.006 0.000 0.311 123 W C 2.528 179.049 176.519 0.004 0.000 1.213 123 W CA 2.361 59.707 57.345 0.001 0.000 1.274 123 W CB -0.153 29.316 29.460 0.016 0.000 1.148 123 W HN 0.230 nan 8.180 nan 0.000 0.498 124 K N 0.491 120.951 120.400 0.099 0.000 2.032 124 K HA -0.279 4.045 4.320 0.007 0.000 0.209 124 K C 1.775 178.315 176.600 -0.100 0.000 1.048 124 K CA 2.312 58.591 56.287 -0.014 0.000 0.927 124 K CB -0.641 31.886 32.500 0.046 0.000 0.712 124 K HN 0.031 nan 8.250 nan 0.000 0.441 125 D N 0.235 120.591 120.400 -0.073 0.000 2.123 125 D HA -0.173 4.471 4.640 0.007 0.000 0.196 125 D C 1.970 178.191 176.300 -0.132 0.000 0.992 125 D CA 1.177 55.125 54.000 -0.086 0.000 0.833 125 D CB 0.020 40.781 40.800 -0.065 0.000 0.954 125 D HN 0.201 nan 8.370 nan 0.000 0.455 126 L N -0.097 121.013 121.223 -0.189 0.000 2.083 126 L HA -0.151 4.193 4.340 0.007 0.000 0.209 126 L C 2.495 179.191 176.870 -0.291 0.000 1.083 126 L CA 0.679 55.368 54.840 -0.251 0.000 0.752 126 L CB -0.347 41.505 42.059 -0.345 0.000 0.899 126 L HN 0.238 nan 8.230 nan 0.000 0.433 127 L N -0.930 120.078 121.223 -0.359 0.000 2.109 127 L HA -0.128 4.216 4.340 0.007 0.000 0.207 127 L C 2.497 179.269 176.870 -0.165 0.000 1.086 127 L CA 0.910 55.576 54.840 -0.291 0.000 0.760 127 L CB -0.417 41.459 42.059 -0.305 0.000 0.910 127 L HN 0.282 nan 8.230 nan 0.000 0.437 128 E N -0.701 119.418 120.200 -0.135 0.000 2.299 128 E HA -0.037 4.316 4.350 0.007 0.000 0.193 128 E C 0.054 176.609 176.600 -0.076 0.000 0.998 128 E CA 0.445 56.793 56.400 -0.087 0.000 0.851 128 E CB 0.210 29.869 29.700 -0.069 0.000 0.795 128 E HN 0.260 nan 8.360 nan 0.000 0.492 129 D N 0.005 120.353 120.400 -0.087 0.000 2.788 129 D HA 0.075 4.719 4.640 0.007 0.000 0.247 129 D C -0.145 176.109 176.300 -0.077 0.000 1.236 129 D CA -0.304 53.655 54.000 -0.069 0.000 0.898 129 D CB 1.325 42.090 40.800 -0.060 0.000 1.401 129 D HN -0.110 nan 8.370 nan 0.000 0.549 130 T N 0.382 114.899 114.554 -0.061 0.000 3.182 130 T HA 0.245 4.599 4.350 0.007 0.000 0.277 130 T C 1.109 175.785 174.700 -0.041 0.000 1.013 130 T CA 0.372 62.437 62.100 -0.060 0.000 0.900 130 T CB -0.239 68.597 68.868 -0.054 0.000 1.098 130 T HN 0.219 nan 8.240 nan 0.000 0.543 131 V N -3.199 116.694 119.914 -0.034 0.000 3.431 131 V HA 0.381 4.505 4.120 0.007 0.000 0.255 131 V C 0.556 176.644 176.094 -0.010 0.000 1.403 131 V CA -0.109 62.179 62.300 -0.019 0.000 1.101 131 V CB -0.228 31.585 31.823 -0.017 0.000 0.891 131 V HN 0.283 nan 8.190 nan 0.000 0.446 132 T N 4.814 119.360 114.554 -0.014 0.000 2.752 132 T HA 0.386 4.740 4.350 0.007 0.000 0.295 132 T C -2.528 172.175 174.700 0.006 0.000 0.923 132 T CA -0.502 61.598 62.100 0.000 0.000 1.112 132 T CB 0.823 69.689 68.868 -0.003 0.000 0.884 132 T HN 0.341 nan 8.240 nan 0.000 0.525 133 P HA 0.155 nan 4.420 nan 0.000 0.266 133 P C -0.234 177.073 177.300 0.010 0.000 1.195 133 P CA -0.151 62.970 63.100 0.035 0.000 0.768 133 P CB 0.390 32.162 31.700 0.121 0.000 0.838 134 I N 2.180 122.736 120.570 -0.023 0.000 2.396 134 I HA 0.154 4.328 4.170 0.007 0.000 0.292 134 I C 0.902 177.004 176.117 -0.025 0.000 0.999 134 I CA -0.424 60.865 61.300 -0.017 0.000 1.310 134 I CB 0.755 38.735 38.000 -0.033 0.000 1.404 134 I HN 0.304 nan 8.210 nan 0.000 0.496 135 D N 4.186 124.587 120.400 0.002 0.000 2.399 135 D HA 0.222 4.866 4.640 0.007 0.000 0.241 135 D C -0.333 175.936 176.300 -0.052 0.000 1.133 135 D CA 0.276 54.264 54.000 -0.020 0.000 0.890 135 D CB 0.821 41.625 40.800 0.007 0.000 1.201 135 D HN 0.618 nan 8.370 nan 0.000 0.432 136 T N -0.825 113.668 114.554 -0.103 0.000 2.906 136 T HA 0.624 4.978 4.350 0.007 0.000 0.295 136 T C -0.434 174.111 174.700 -0.257 0.000 1.075 136 T CA -0.951 61.046 62.100 -0.173 0.000 1.005 136 T CB 1.509 70.296 68.868 -0.136 0.000 1.136 136 T HN 0.205 nan 8.240 nan 0.000 0.498 137 T N 2.055 116.299 114.554 -0.517 0.000 2.824 137 T HA 0.598 4.952 4.350 0.007 0.000 0.280 137 T C -0.425 173.992 174.700 -0.471 0.000 0.995 137 T CA -0.611 61.157 62.100 -0.554 0.000 1.009 137 T CB 0.822 69.175 68.868 -0.859 0.000 0.955 137 T HN 0.715 nan 8.240 nan 0.000 0.452 138 I N 4.138 124.604 120.570 -0.174 0.000 2.377 138 I HA 0.529 4.703 4.170 0.007 0.000 0.293 138 I C -0.901 175.242 176.117 0.043 0.000 0.987 138 I CA -0.786 60.505 61.300 -0.015 0.000 1.185 138 I CB 0.623 38.668 38.000 0.074 0.000 1.341 138 I HN 0.429 nan 8.210 nan 0.000 0.455 139 M N 6.386 126.063 119.600 0.129 0.000 2.550 139 M HA 0.481 4.965 4.480 0.007 0.000 0.292 139 M C -0.654 175.713 176.300 0.111 0.000 1.221 139 M CA -0.631 54.750 55.300 0.136 0.000 0.873 139 M CB 1.928 34.663 32.600 0.224 0.000 1.727 139 M HN 0.571 nan 8.290 nan 0.000 0.459 140 A N 2.216 125.081 122.820 0.074 0.000 2.328 140 A HA 0.486 4.810 4.320 0.007 0.000 0.284 140 A C -0.168 177.454 177.584 0.064 0.000 1.160 140 A CA -0.415 51.657 52.037 0.059 0.000 0.818 140 A CB 0.216 19.238 19.000 0.036 0.000 1.087 140 A HN 0.771 nan 8.150 nan 0.000 0.504 141 K N 1.987 122.426 120.400 0.065 0.000 2.270 141 K HA 0.147 4.471 4.320 0.007 0.000 0.276 141 K C -0.626 175.988 176.600 0.024 0.000 1.023 141 K CA 0.033 56.346 56.287 0.043 0.000 0.955 141 K CB 0.672 33.202 32.500 0.049 0.000 0.975 141 K HN 0.769 nan 8.250 nan 0.000 0.471 142 N N 2.745 121.432 118.700 -0.021 0.000 2.500 142 N HA 0.087 4.831 4.740 0.007 0.000 0.236 142 N C -1.149 174.254 175.510 -0.177 0.000 1.022 142 N CA -0.331 52.673 53.050 -0.078 0.000 0.935 142 N CB 0.873 39.308 38.487 -0.086 0.000 1.147 142 N HN 0.408 nan 8.380 nan 0.000 0.512 143 E N 0.907 121.003 120.200 -0.172 0.000 2.277 143 E HA 0.446 4.800 4.350 0.007 0.000 0.266 143 E C -0.811 175.438 176.600 -0.585 0.000 0.901 143 E CA -1.002 55.179 56.400 -0.364 0.000 0.782 143 E CB 2.458 31.991 29.700 -0.279 0.000 1.228 143 E HN 0.088 nan 8.360 nan 0.000 0.424 144 V N 2.891 122.300 119.914 -0.842 0.000 2.481 144 V HA 0.461 4.585 4.120 0.007 0.000 0.286 144 V C -0.791 174.700 176.094 -1.004 0.000 1.042 144 V CA -0.205 61.609 62.300 -0.810 0.000 0.928 144 V CB 0.190 31.639 31.823 -0.624 0.000 0.986 144 V HN 0.509 nan 8.190 nan 0.000 0.462 145 F N 2.074 121.674 119.950 -0.584 0.000 2.664 145 F HA 0.562 5.093 4.527 0.007 0.000 0.317 145 F C 0.092 175.725 175.800 -0.279 0.000 1.108 145 F CA -0.687 57.067 58.000 -0.411 0.000 0.957 145 F CB 1.312 40.075 39.000 -0.394 0.000 1.365 145 F HN 0.510 nan 8.300 nan 0.000 0.475 146 C N 2.816 122.224 119.300 0.180 0.000 2.401 146 C HA 0.756 5.220 4.460 0.007 0.000 0.365 146 C C 0.254 175.460 174.990 0.360 0.000 1.250 146 C CA -0.682 58.477 59.018 0.235 0.000 2.131 146 C CB -0.122 27.707 27.740 0.149 0.000 2.445 146 C HN 0.703 nan 8.230 nan 0.000 0.550 147 V N 4.956 125.096 119.914 0.378 0.000 3.032 147 V HA 0.304 4.428 4.120 0.007 0.000 0.307 147 V C 0.156 176.333 176.094 0.139 0.000 1.097 147 V CA 0.204 62.657 62.300 0.254 0.000 1.191 147 V CB -0.138 31.761 31.823 0.126 0.000 0.964 147 V HN 1.283 nan 8.190 nan 0.000 0.494 155 K N 3.349 123.746 120.400 -0.005 0.000 2.350 155 K HA 0.233 4.557 4.320 0.007 0.000 0.279 155 K C -2.006 174.593 176.600 -0.001 0.000 1.027 155 K CA -1.356 54.881 56.287 -0.082 0.000 0.969 155 K CB 0.469 32.755 32.500 -0.356 0.000 0.954 155 K HN 0.227 nan 8.250 nan 0.000 0.474 156 P HA 0.069 nan 4.420 nan 0.000 0.276 156 P C -0.886 176.435 177.300 0.035 0.000 1.244 156 P CA -0.550 62.557 63.100 0.012 0.000 0.801 156 P CB 0.760 32.454 31.700 -0.009 0.000 1.006 157 A N 3.285 126.139 122.820 0.056 0.000 2.561 157 A HA 0.043 4.367 4.320 0.007 0.000 0.234 157 A C 0.676 178.299 177.584 0.065 0.000 1.055 157 A CA 0.117 52.199 52.037 0.076 0.000 0.756 157 A CB -0.385 18.650 19.000 0.059 0.000 0.986 157 A HN 0.462 nan 8.150 nan 0.000 0.505 158 R N 0.411 120.968 120.500 0.094 0.000 2.615 158 R HA 0.414 4.758 4.340 0.007 0.000 0.270 158 R C -0.882 175.471 176.300 0.088 0.000 1.081 158 R CA -0.705 55.453 56.100 0.097 0.000 1.154 158 R CB 0.297 30.672 30.300 0.125 0.000 1.063 158 R HN 0.487 nan 8.270 nan 0.000 0.519 159 L N 2.093 123.375 121.223 0.098 0.000 2.325 159 L HA 0.478 4.822 4.340 0.007 0.000 0.278 159 L C -0.292 176.667 176.870 0.148 0.000 1.023 159 L CA -0.653 54.251 54.840 0.106 0.000 0.811 159 L CB 1.289 43.398 42.059 0.083 0.000 1.249 159 L HN 0.504 nan 8.230 nan 0.000 0.431 160 I N 2.418 123.093 120.570 0.176 0.000 2.474 160 I HA 0.641 4.814 4.170 0.007 0.000 0.294 160 I C -1.026 175.271 176.117 0.301 0.000 1.005 160 I CA -0.348 61.096 61.300 0.240 0.000 1.113 160 I CB 1.876 40.015 38.000 0.232 0.000 1.289 160 I HN 0.221 nan 8.210 nan 0.000 0.436 161 V N 8.440 128.536 119.914 0.304 0.000 2.483 161 V HA 0.586 4.710 4.120 0.007 0.000 0.297 161 V C -0.938 175.324 176.094 0.280 0.000 1.027 161 V CA -0.483 61.936 62.300 0.198 0.000 0.855 161 V CB 1.149 33.064 31.823 0.153 0.000 0.995 161 V HN 0.593 nan 8.190 nan 0.000 0.424 162 F N 4.773 124.763 119.950 0.067 0.000 2.619 162 F HA 0.949 5.480 4.527 0.007 0.000 0.308 162 F C -3.086 172.745 175.800 0.052 0.000 1.097 162 F CA -2.688 55.351 58.000 0.064 0.000 0.953 162 F CB 1.740 40.772 39.000 0.053 0.000 1.287 162 F HN 0.298 nan 8.300 nan 0.000 0.446 163 P HA 0.203 nan 4.420 nan 0.000 0.281 163 P C -1.025 176.384 177.300 0.182 0.000 1.281 163 P CA -0.163 62.998 63.100 0.102 0.000 0.811 163 P CB 1.293 33.058 31.700 0.108 0.000 1.154 164 D N -0.717 119.764 120.400 0.135 0.000 2.378 164 D HA -0.057 4.587 4.640 0.007 0.000 0.238 164 D C 1.388 177.781 176.300 0.155 0.000 1.180 164 D CA -0.248 53.844 54.000 0.154 0.000 0.895 164 D CB 0.281 41.200 40.800 0.198 0.000 1.192 164 D HN 0.103 nan 8.370 nan 0.000 0.438 165 L N 3.224 124.505 121.223 0.097 0.000 2.051 165 L HA -0.067 4.277 4.340 0.007 0.000 0.214 165 L C 2.059 179.013 176.870 0.140 0.000 1.076 165 L CA 2.641 57.518 54.840 0.062 0.000 0.758 165 L CB -1.123 40.891 42.059 -0.076 0.000 0.890 165 L HN 0.664 nan 8.230 nan 0.000 0.433 166 G N -1.404 107.532 108.800 0.227 0.000 2.440 166 G HA2 -0.206 3.758 3.960 0.007 0.000 0.218 166 G HA3 -0.206 3.758 3.960 0.007 0.000 0.218 166 G C 1.536 176.545 174.900 0.181 0.000 1.154 166 G CA 1.084 46.351 45.100 0.279 0.000 0.767 166 G HN 0.366 nan 8.290 nan 0.000 0.552 167 V N 0.642 120.655 119.914 0.164 0.000 2.358 167 V HA -0.154 3.970 4.120 0.007 0.000 0.246 167 V C 2.912 179.087 176.094 0.135 0.000 1.047 167 V CA 1.891 64.272 62.300 0.135 0.000 1.035 167 V CB -0.462 31.428 31.823 0.111 0.000 0.658 167 V HN 0.319 nan 8.190 nan 0.000 0.452 168 R N -0.290 120.288 120.500 0.130 0.000 2.096 168 R HA -0.112 4.232 4.340 0.007 0.000 0.235 168 R C 2.227 178.579 176.300 0.086 0.000 1.127 168 R CA 1.412 57.580 56.100 0.114 0.000 0.968 168 R CB -0.545 29.811 30.300 0.094 0.000 0.861 168 R HN 0.433 nan 8.270 nan 0.000 0.440 169 V N 0.353 120.311 119.914 0.073 0.000 2.407 169 V HA -0.296 3.828 4.120 0.007 0.000 0.248 169 V C 2.474 178.595 176.094 0.045 0.000 1.055 169 V CA 1.528 63.845 62.300 0.027 0.000 1.049 169 V CB -0.505 31.324 31.823 0.009 0.000 0.662 169 V HN 0.446 nan 8.190 nan 0.000 0.455 170 C N -0.071 119.304 119.300 0.126 0.000 2.429 170 C HA -0.142 4.322 4.460 0.007 0.000 0.277 170 C C 2.680 177.838 174.990 0.281 0.000 1.262 170 C CA 0.875 60.048 59.018 0.258 0.000 1.733 170 C CB -1.000 26.958 27.740 0.363 0.000 2.010 170 C HN 0.620 nan 8.230 nan 0.000 0.483 171 E N 0.912 121.236 120.200 0.207 0.000 2.070 171 E HA -0.256 4.098 4.350 0.007 0.000 0.197 171 E C 2.139 178.851 176.600 0.187 0.000 1.004 171 E CA 1.373 57.903 56.400 0.216 0.000 0.805 171 E CB -0.176 29.659 29.700 0.224 0.000 0.744 171 E HN 0.649 nan 8.360 nan 0.000 0.451 172 K N 0.335 120.810 120.400 0.124 0.000 2.032 172 K HA -0.138 4.186 4.320 0.007 0.000 0.209 172 K C 2.266 178.913 176.600 0.077 0.000 1.048 172 K CA 1.559 57.900 56.287 0.090 0.000 0.927 172 K CB -0.169 32.304 32.500 -0.046 0.000 0.712 172 K HN 0.119 nan 8.250 nan 0.000 0.441 173 M N 0.484 120.086 119.600 0.002 0.000 2.073 173 M HA -0.219 4.265 4.480 0.007 0.000 0.258 173 M C 2.531 178.862 176.300 0.052 0.000 1.070 173 M CA 1.961 57.200 55.300 -0.102 0.000 1.103 173 M CB -0.562 31.770 32.600 -0.446 0.000 1.321 173 M HN 0.255 nan 8.290 nan 0.000 0.405 174 A N -0.526 122.442 122.820 0.247 0.000 1.930 174 A HA -0.017 4.307 4.320 0.007 0.000 0.217 174 A C 1.909 179.596 177.584 0.171 0.000 1.175 174 A CA 1.381 53.613 52.037 0.325 0.000 0.627 174 A CB -0.279 18.953 19.000 0.388 0.000 0.815 174 A HN 0.528 nan 8.150 nan 0.000 0.443 175 L N -3.530 117.779 121.223 0.143 0.000 3.174 175 L HA 0.185 4.529 4.340 0.007 0.000 0.283 175 L C 1.797 178.709 176.870 0.070 0.000 1.187 175 L CA -0.011 54.861 54.840 0.054 0.000 1.018 175 L CB 0.106 42.171 42.059 0.010 0.000 1.433 175 L HN 0.421 nan 8.230 nan 0.000 0.593 176 Y N 1.582 121.895 120.300 0.022 0.000 2.097 176 Y HA -0.349 4.205 4.550 0.007 0.000 0.282 176 Y C 2.227 178.159 175.900 0.053 0.000 1.152 176 Y CA 2.382 60.510 58.100 0.046 0.000 1.136 176 Y CB 0.039 38.512 38.460 0.022 0.000 0.975 176 Y HN 0.229 nan 8.280 nan 0.000 0.498 177 D N -0.697 119.727 120.400 0.040 0.000 2.117 177 D HA -0.171 4.473 4.640 0.007 0.000 0.197 177 D C 2.236 178.473 176.300 -0.105 0.000 0.987 177 D CA 1.531 55.504 54.000 -0.046 0.000 0.829 177 D CB -0.267 40.560 40.800 0.045 0.000 0.961 177 D HN 0.260 nan 8.370 nan 0.000 0.460 178 V N 0.569 120.431 119.914 -0.086 0.000 2.233 178 V HA -0.255 3.869 4.120 0.007 0.000 0.247 178 V C 2.736 178.721 176.094 -0.181 0.000 1.050 178 V CA 1.978 64.205 62.300 -0.122 0.000 1.010 178 V CB -0.881 30.849 31.823 -0.155 0.000 0.637 178 V HN 0.341 nan 8.190 nan 0.000 0.444 179 V N -2.431 117.351 119.914 -0.219 0.000 2.759 179 V HA -0.114 4.010 4.120 0.007 0.000 0.256 179 V C 2.075 178.001 176.094 -0.280 0.000 1.080 179 V CA 2.144 64.302 62.300 -0.237 0.000 1.101 179 V CB -0.466 31.241 31.823 -0.194 0.000 0.698 179 V HN 0.456 nan 8.190 nan 0.000 0.477 180 S N 0.937 116.464 115.700 -0.289 0.000 2.446 180 S HA -0.042 4.432 4.470 0.007 0.000 0.225 180 S C 1.948 176.442 174.600 -0.177 0.000 1.016 180 S CA 1.525 59.569 58.200 -0.261 0.000 0.943 180 S CB -0.028 62.956 63.200 -0.360 0.000 0.786 180 S HN 0.955 nan 8.310 nan 0.000 0.508 181 T N -0.836 113.615 114.554 -0.172 0.000 3.019 181 T HA 0.287 4.641 4.350 0.007 0.000 0.247 181 T C 1.692 176.294 174.700 -0.164 0.000 0.992 181 T CA -0.121 61.900 62.100 -0.132 0.000 1.036 181 T CB -0.539 68.279 68.868 -0.083 0.000 1.063 181 T HN 0.223 nan 8.240 nan 0.000 0.476 182 L N 1.929 123.050 121.223 -0.171 0.000 2.046 182 L HA 0.127 4.471 4.340 0.007 0.000 0.208 182 L C -0.861 175.849 176.870 -0.267 0.000 1.077 182 L CA 1.279 56.024 54.840 -0.159 0.000 0.747 182 L CB -0.815 41.196 42.059 -0.081 0.000 0.896 182 L HN 0.154 nan 8.230 nan 0.000 0.432 183 P HA -0.229 nan 4.420 nan 0.000 0.215 183 P C 1.337 178.222 177.300 -0.691 0.000 1.153 183 P CA 1.300 63.974 63.100 -0.709 0.000 0.853 183 P CB -0.181 30.723 31.700 -1.327 0.000 0.788 184 Q N 0.008 119.467 119.800 -0.569 0.000 2.230 184 Q HA -0.075 4.269 4.340 0.007 0.000 0.202 184 Q C 1.890 177.774 176.000 -0.194 0.000 0.963 184 Q CA 1.221 56.859 55.803 -0.275 0.000 0.866 184 Q CB -0.525 28.148 28.738 -0.109 0.000 0.931 184 Q HN 0.080 nan 8.270 nan 0.000 0.452 185 V N 0.047 119.850 119.914 -0.184 0.000 2.307 185 V HA -0.197 3.927 4.120 0.007 0.000 0.245 185 V C 2.507 178.518 176.094 -0.139 0.000 1.045 185 V CA 1.362 63.586 62.300 -0.127 0.000 1.024 185 V CB -0.504 31.260 31.823 -0.098 0.000 0.651 185 V HN 0.117 nan 8.190 nan 0.000 0.449 186 V N -0.611 119.189 119.914 -0.191 0.000 2.358 186 V HA -0.220 3.904 4.120 0.007 0.000 0.246 186 V C 2.076 178.015 176.094 -0.258 0.000 1.047 186 V CA 2.311 64.495 62.300 -0.194 0.000 1.035 186 V CB -0.414 31.280 31.823 -0.214 0.000 0.658 186 V HN 0.481 nan 8.190 nan 0.000 0.452 187 M N -1.651 117.729 119.600 -0.368 0.000 2.367 187 M HA 0.377 4.861 4.480 0.007 0.000 0.256 187 M C 1.398 177.576 176.300 -0.203 0.000 1.091 187 M CA 0.750 55.762 55.300 -0.480 0.000 1.049 187 M CB 0.667 32.836 32.600 -0.718 0.000 1.406 187 M HN 0.451 nan 8.290 nan 0.000 0.498 188 G N 1.594 110.306 108.800 -0.145 0.000 2.596 188 G HA2 -0.390 3.574 3.960 0.007 0.000 0.295 188 G HA3 -0.390 3.574 3.960 0.007 0.000 0.295 188 G C 0.823 175.672 174.900 -0.085 0.000 1.240 188 G CA 0.788 45.843 45.100 -0.074 0.000 0.985 188 G HN 0.521 nan 8.290 nan 0.000 0.555 189 S N -0.652 115.025 115.700 -0.039 0.000 2.469 189 S HA 0.050 4.524 4.470 0.007 0.000 0.238 189 S C 2.176 176.609 174.600 -0.279 0.000 0.998 189 S CA 2.005 60.130 58.200 -0.125 0.000 0.957 189 S CB -0.141 63.097 63.200 0.063 0.000 0.764 189 S HN 1.080 nan 8.310 nan 0.000 0.514 190 S N 0.243 115.905 115.700 -0.063 0.000 2.522 190 S HA 0.119 4.593 4.470 0.007 0.000 0.227 190 S C 0.161 174.722 174.600 -0.064 0.000 0.986 190 S CA -0.071 58.139 58.200 0.017 0.000 0.929 190 S CB -0.398 62.920 63.200 0.197 0.000 0.769 190 S HN 0.703 nan 8.310 nan 0.000 0.529 191 Y N 2.752 122.863 120.300 -0.314 0.000 2.539 191 Y HA 0.496 5.050 4.550 0.007 0.000 0.352 191 Y C 1.208 176.814 175.900 -0.490 0.000 1.004 191 Y CA -1.567 56.316 58.100 -0.363 0.000 1.278 191 Y CB 0.068 38.324 38.460 -0.340 0.000 1.136 191 Y HN 0.044 nan 8.280 nan 0.000 0.528 192 G N 4.386 112.717 108.800 -0.781 0.000 2.448 192 G HA2 -0.245 3.719 3.960 0.007 0.000 0.218 192 G HA3 -0.245 3.719 3.960 0.007 0.000 0.218 192 G C 1.005 175.303 174.900 -1.005 0.000 1.135 192 G CA 0.196 44.841 45.100 -0.759 0.000 0.784 192 G HN 0.626 nan 8.290 nan 0.000 0.543 193 F N 1.416 120.557 119.950 -1.348 0.000 2.771 193 F HA 0.056 4.587 4.527 0.007 0.000 0.299 193 F C 2.770 178.211 175.800 -0.599 0.000 1.177 193 F CA 0.701 58.007 58.000 -1.157 0.000 1.450 193 F CB -0.056 38.306 39.000 -1.063 0.000 1.114 193 F HN 0.391 nan 8.300 nan 0.000 0.587 194 Q N -1.099 118.362 119.800 -0.565 0.000 2.432 194 Q HA -0.057 4.287 4.340 0.007 0.000 0.205 194 Q C -0.549 175.342 176.000 -0.181 0.000 0.945 194 Q CA 0.691 56.324 55.803 -0.283 0.000 0.924 194 Q CB -0.247 28.245 28.738 -0.410 0.000 1.016 194 Q HN 0.252 nan 8.270 nan 0.000 0.503 195 Y N 2.082 122.329 120.300 -0.088 0.000 2.342 195 Y HA 0.299 4.852 4.550 0.006 0.000 0.334 195 Y C 0.609 176.209 175.900 -0.500 0.000 1.067 195 Y CA -1.675 56.310 58.100 -0.192 0.000 1.128 195 Y CB 1.429 39.749 38.460 -0.232 0.000 1.200 195 Y HN 0.102 nan 8.280 nan 0.000 0.464 196 S N 2.970 118.366 115.700 -0.507 0.000 2.589 196 S HA 0.148 4.622 4.470 0.007 0.000 0.265 196 S C -1.953 172.326 174.600 -0.535 0.000 1.342 196 S CA -0.916 56.672 58.200 -1.019 0.000 1.005 196 S CB 1.003 63.982 63.200 -0.368 0.000 0.909 196 S HN 0.435 nan 8.310 nan 0.000 0.555 197 P HA -0.027 nan 4.420 nan 0.000 0.215 197 P C 1.781 178.951 177.300 -0.217 0.000 1.157 197 P CA 1.805 64.717 63.100 -0.314 0.000 0.874 197 P CB -0.582 30.910 31.700 -0.346 0.000 0.790 198 G N -0.399 108.245 108.800 -0.260 0.000 2.442 198 G HA2 -0.291 3.673 3.960 0.007 0.000 0.219 198 G HA3 -0.291 3.673 3.960 0.007 0.000 0.219 198 G C 1.548 176.376 174.900 -0.119 0.000 1.141 198 G CA 0.717 45.741 45.100 -0.127 0.000 0.763 198 G HN 0.322 nan 8.290 nan 0.000 0.554 199 Q N -0.638 119.073 119.800 -0.150 0.000 2.119 199 Q HA 0.022 4.366 4.340 0.007 0.000 0.201 199 Q C 2.609 178.389 176.000 -0.366 0.000 0.972 199 Q CA 0.934 56.634 55.803 -0.172 0.000 0.847 199 Q CB -0.116 28.603 28.738 -0.033 0.000 0.903 199 Q HN 0.469 nan 8.270 nan 0.000 0.433 200 R N 0.214 120.525 120.500 -0.316 0.000 2.075 200 R HA -0.107 4.237 4.340 0.007 0.000 0.232 200 R C 2.146 178.342 176.300 -0.173 0.000 1.126 200 R CA 0.947 56.860 56.100 -0.311 0.000 0.963 200 R CB -0.228 29.992 30.300 -0.134 0.000 0.858 200 R HN 0.110 nan 8.270 nan 0.000 0.435 201 V N 1.490 121.331 119.914 -0.122 0.000 2.332 201 V HA -0.258 3.866 4.120 0.007 0.000 0.248 201 V C 2.307 178.336 176.094 -0.108 0.000 1.055 201 V CA 2.316 64.565 62.300 -0.086 0.000 1.038 201 V CB -0.372 31.444 31.823 -0.013 0.000 0.651 201 V HN 0.502 nan 8.190 nan 0.000 0.450 202 E N -0.775 119.365 120.200 -0.100 0.000 2.051 202 E HA -0.287 4.067 4.350 0.007 0.000 0.192 202 E C 2.147 178.683 176.600 -0.107 0.000 0.991 202 E CA 1.838 58.184 56.400 -0.089 0.000 0.799 202 E CB -0.317 29.342 29.700 -0.067 0.000 0.748 202 E HN 0.559 nan 8.360 nan 0.000 0.449 203 F N 1.256 121.021 119.950 -0.308 0.000 2.126 203 F HA -0.187 4.344 4.527 0.007 0.000 0.299 203 F C 1.926 177.613 175.800 -0.189 0.000 1.096 203 F CA 1.448 59.266 58.000 -0.302 0.000 1.255 203 F CB -0.181 38.489 39.000 -0.550 0.000 0.997 203 F HN 0.034 nan 8.300 nan 0.000 0.479 204 L N -1.098 120.004 121.223 -0.202 0.000 2.109 204 L HA -0.179 4.165 4.340 0.007 0.000 0.207 204 L C 2.266 178.999 176.870 -0.227 0.000 1.086 204 L CA 0.730 55.436 54.840 -0.224 0.000 0.760 204 L CB -0.605 41.367 42.059 -0.144 0.000 0.910 204 L HN 0.004 nan 8.230 nan 0.000 0.437 205 V N -0.303 119.460 119.914 -0.251 0.000 2.346 205 V HA -0.187 3.937 4.120 0.007 0.000 0.244 205 V C 2.127 178.123 176.094 -0.164 0.000 1.037 205 V CA 1.504 63.643 62.300 -0.270 0.000 1.029 205 V CB -0.601 30.970 31.823 -0.421 0.000 0.663 205 V HN 0.439 nan 8.190 nan 0.000 0.454 206 N N 0.400 118.989 118.700 -0.185 0.000 2.149 206 N HA -0.144 4.600 4.740 0.007 0.000 0.188 206 N C 1.884 177.272 175.510 -0.203 0.000 1.019 206 N CA 1.989 54.943 53.050 -0.161 0.000 0.857 206 N CB -0.665 37.738 38.487 -0.140 0.000 0.997 206 N HN 0.450 nan 8.380 nan 0.000 0.426 207 T N 0.196 114.545 114.554 -0.342 0.000 2.821 207 T HA -0.122 4.232 4.350 0.007 0.000 0.267 207 T C 1.487 176.096 174.700 -0.152 0.000 1.046 207 T CA 0.536 62.428 62.100 -0.345 0.000 1.139 207 T CB -0.155 68.368 68.868 -0.576 0.000 0.871 207 T HN 0.424 nan 8.240 nan 0.000 0.454 208 W N 2.230 123.370 121.300 -0.268 0.000 2.379 208 W HA -0.067 4.597 4.660 0.007 0.000 0.307 208 W C 1.791 178.220 176.519 -0.150 0.000 1.200 208 W CA 1.077 58.305 57.345 -0.195 0.000 1.297 208 W CB -0.143 29.194 29.460 -0.205 0.000 1.140 208 W HN 0.232 nan 8.180 nan 0.000 0.507 209 K N 0.364 120.775 120.400 0.017 0.000 2.283 209 K HA -0.138 4.186 4.320 0.007 0.000 0.202 209 K C 2.129 178.668 176.600 -0.100 0.000 1.048 209 K CA 1.652 57.914 56.287 -0.041 0.000 0.948 209 K CB -0.295 32.197 32.500 -0.013 0.000 0.742 209 K HN 0.050 nan 8.250 nan 0.000 0.458 210 S N 0.531 116.157 115.700 -0.123 0.000 2.481 210 S HA -0.013 4.461 4.470 0.007 0.000 0.231 210 S C 0.516 175.036 174.600 -0.133 0.000 0.996 210 S CA 0.387 58.518 58.200 -0.115 0.000 0.942 210 S CB 0.015 63.145 63.200 -0.116 0.000 0.768 210 S HN -0.027 nan 8.310 nan 0.000 0.520 211 K N 1.696 121.979 120.400 -0.196 0.000 2.143 211 K HA 0.372 4.696 4.320 0.007 0.000 0.272 211 K C 0.595 177.082 176.600 -0.189 0.000 1.001 211 K CA -0.495 55.667 56.287 -0.209 0.000 0.915 211 K CB 1.241 33.556 32.500 -0.308 0.000 1.047 211 K HN 0.068 nan 8.250 nan 0.000 0.458 212 K N 1.322 121.640 120.400 -0.136 0.000 1.991 212 K HA -0.090 4.234 4.320 0.007 0.000 0.212 212 K C 0.112 176.636 176.600 -0.127 0.000 1.049 212 K CA 1.315 57.538 56.287 -0.107 0.000 0.932 212 K CB 0.147 32.602 32.500 -0.075 0.000 0.717 212 K HN 0.496 nan 8.250 nan 0.000 0.441 213 N N 1.328 119.944 118.700 -0.139 0.000 2.696 213 N HA 0.225 4.968 4.740 0.007 0.000 0.246 213 N C -2.790 172.587 175.510 -0.222 0.000 1.057 213 N CA -1.147 51.821 53.050 -0.138 0.000 0.867 213 N CB 1.847 40.292 38.487 -0.070 0.000 1.141 213 N HN 0.091 nan 8.380 nan 0.000 0.517 214 P HA 0.143 nan 4.420 nan 0.000 0.275 214 P C -0.356 176.568 177.300 -0.626 0.000 1.227 214 P CA -0.243 62.368 63.100 -0.815 0.000 0.781 214 P CB 1.239 31.815 31.700 -1.874 0.000 0.906 215 M N 2.278 121.604 119.600 -0.457 0.000 2.446 215 M HA 0.655 5.139 4.480 0.007 0.000 0.294 215 M C -1.097 175.136 176.300 -0.112 0.000 1.158 215 M CA -0.349 54.780 55.300 -0.285 0.000 0.899 215 M CB 2.547 35.047 32.600 -0.166 0.000 1.687 215 M HN 0.561 nan 8.290 nan 0.000 0.455 216 G N 3.690 112.539 108.800 0.082 0.000 2.659 216 G HA2 0.821 4.785 3.960 0.007 0.000 0.296 216 G HA3 0.821 4.785 3.960 0.007 0.000 0.296 216 G C -1.995 173.014 174.900 0.181 0.000 1.369 216 G CA -0.577 44.630 45.100 0.178 0.000 0.937 216 G HN 0.797 nan 8.290 nan 0.000 0.485 217 F N -0.177 119.738 119.950 -0.059 0.000 2.665 217 F HA 0.792 5.323 4.527 0.007 0.000 0.308 217 F C -0.275 175.507 175.800 -0.030 0.000 1.112 217 F CA -1.436 56.525 58.000 -0.065 0.000 0.972 217 F CB 1.336 40.276 39.000 -0.102 0.000 1.295 217 F HN 0.652 nan 8.300 nan 0.000 0.440 218 S N 1.455 117.198 115.700 0.072 0.000 2.617 218 S HA 0.662 5.135 4.470 0.007 0.000 0.283 218 S C -1.554 173.198 174.600 0.253 0.000 1.189 218 S CA -0.577 57.647 58.200 0.040 0.000 1.036 218 S CB 1.674 64.893 63.200 0.032 0.000 1.014 218 S HN 0.885 nan 8.310 nan 0.000 0.522 219 Y N 1.291 121.665 120.300 0.124 0.000 2.331 219 Y HA 0.457 5.011 4.550 0.007 0.000 0.334 219 Y C -1.117 174.892 175.900 0.181 0.000 0.960 219 Y CA -0.788 57.461 58.100 0.249 0.000 1.130 219 Y CB 1.498 40.211 38.460 0.421 0.000 1.164 219 Y HN 0.887 nan 8.280 nan 0.000 0.458 220 D N 4.357 124.578 120.400 -0.300 0.000 2.392 220 D HA 0.253 4.897 4.640 0.007 0.000 0.228 220 D C -0.901 175.253 176.300 -0.242 0.000 1.074 220 D CA -0.139 53.768 54.000 -0.154 0.000 0.838 220 D CB 1.116 41.857 40.800 -0.098 0.000 1.067 220 D HN 0.454 nan 8.370 nan 0.000 0.511 221 T N 3.785 118.386 114.554 0.078 0.000 2.869 221 T HA 0.181 4.535 4.350 0.007 0.000 0.295 221 T C 0.392 175.198 174.700 0.177 0.000 0.987 221 T CA -0.544 61.696 62.100 0.233 0.000 1.109 221 T CB 0.819 70.048 68.868 0.602 0.000 0.932 221 T HN 0.293 nan 8.240 nan 0.000 0.518 222 R N 2.083 122.648 120.500 0.108 0.000 2.401 222 R HA 0.104 4.448 4.340 0.007 0.000 0.299 222 R C 0.263 176.667 176.300 0.173 0.000 1.064 222 R CA -0.286 55.864 56.100 0.084 0.000 1.000 222 R CB -0.299 29.994 30.300 -0.012 0.000 0.973 222 R HN 0.945 nan 8.270 nan 0.000 0.438 223 C N 6.983 126.412 119.300 0.216 0.000 2.409 223 C HA -0.198 4.266 4.460 0.007 0.000 0.202 223 C C 1.404 176.612 174.990 0.364 0.000 1.295 223 C CA 0.164 59.364 59.018 0.303 0.000 2.660 223 C CB -2.256 25.701 27.740 0.362 0.000 1.634 223 C HN 1.026 nan 8.230 nan 0.000 0.316 224 F N 2.235 122.309 119.950 0.206 0.000 2.091 224 F HA -0.098 4.433 4.527 0.006 0.000 0.299 224 F C 1.843 177.759 175.800 0.193 0.000 1.103 224 F CA 2.460 60.580 58.000 0.201 0.000 1.228 224 F CB -0.126 38.979 39.000 0.174 0.000 0.984 224 F HN 0.589 nan 8.300 nan 0.000 0.477 225 D N -0.393 120.243 120.400 0.393 0.000 2.158 225 D HA -0.173 4.471 4.640 0.007 0.000 0.197 225 D C 2.382 178.746 176.300 0.107 0.000 0.995 225 D CA 1.711 55.865 54.000 0.257 0.000 0.846 225 D CB -0.446 40.513 40.800 0.266 0.000 0.941 225 D HN 0.242 nan 8.370 nan 0.000 0.456 226 S N -0.808 114.979 115.700 0.145 0.000 2.489 226 S HA -0.074 4.400 4.470 0.007 0.000 0.228 226 S C 1.980 176.530 174.600 -0.082 0.000 0.995 226 S CA 1.128 59.319 58.200 -0.016 0.000 0.934 226 S CB -0.062 63.152 63.200 0.023 0.000 0.771 226 S HN 0.512 nan 8.310 nan 0.000 0.522 227 T N -0.401 114.209 114.554 0.095 0.000 3.067 227 T HA 0.127 4.481 4.350 0.007 0.000 0.261 227 T C 0.606 175.240 174.700 -0.110 0.000 1.110 227 T CA 0.050 62.199 62.100 0.082 0.000 1.113 227 T CB -0.385 68.501 68.868 0.029 0.000 0.917 227 T HN 0.032 nan 8.240 nan 0.000 0.499 228 V N 4.040 123.843 119.914 -0.185 0.000 2.446 228 V HA 0.327 4.451 4.120 0.007 0.000 0.276 228 V C 1.105 177.138 176.094 -0.100 0.000 1.030 228 V CA -0.238 61.964 62.300 -0.163 0.000 1.033 228 V CB 0.102 31.862 31.823 -0.105 0.000 0.993 228 V HN 0.723 nan 8.190 nan 0.000 0.477 229 T N 0.821 115.330 114.554 -0.076 0.000 2.912 229 T HA 0.314 4.668 4.350 0.007 0.000 0.280 229 T C 1.055 175.735 174.700 -0.034 0.000 0.989 229 T CA -0.296 61.769 62.100 -0.059 0.000 0.995 229 T CB 1.566 70.396 68.868 -0.064 0.000 1.077 229 T HN 0.698 nan 8.240 nan 0.000 0.531 230 E N 0.677 120.866 120.200 -0.019 0.000 2.085 230 E HA -0.298 4.056 4.350 0.007 0.000 0.194 230 E C 1.909 178.511 176.600 0.003 0.000 0.994 230 E CA 1.756 58.157 56.400 0.003 0.000 0.801 230 E CB -0.281 29.430 29.700 0.020 0.000 0.743 230 E HN 0.790 nan 8.360 nan 0.000 0.453 231 N N 0.743 119.435 118.700 -0.013 0.000 2.037 231 N HA -0.230 4.514 4.740 0.007 0.000 0.196 231 N C 1.506 177.020 175.510 0.007 0.000 1.034 231 N CA 2.336 55.379 53.050 -0.012 0.000 0.861 231 N CB -0.191 38.269 38.487 -0.046 0.000 1.039 231 N HN 0.155 nan 8.380 nan 0.000 0.427 232 D N -0.067 120.335 120.400 0.003 0.000 2.123 232 D HA -0.142 4.502 4.640 0.007 0.000 0.196 232 D C 1.976 178.284 176.300 0.013 0.000 0.992 232 D CA 1.133 55.148 54.000 0.025 0.000 0.833 232 D CB -0.289 40.517 40.800 0.011 0.000 0.954 232 D HN 0.488 nan 8.370 nan 0.000 0.455 233 I N 0.469 121.048 120.570 0.016 0.000 2.439 233 I HA -0.149 4.025 4.170 0.007 0.000 0.251 233 I C 2.443 178.570 176.117 0.016 0.000 1.139 233 I CA 0.713 62.031 61.300 0.030 0.000 1.438 233 I CB -0.025 38.016 38.000 0.068 0.000 1.085 233 I HN -0.126 nan 8.210 nan 0.000 0.427 234 R N 0.016 120.524 120.500 0.013 0.000 2.092 234 R HA -0.074 4.270 4.340 0.007 0.000 0.231 234 R C 2.314 178.591 176.300 -0.038 0.000 1.119 234 R CA 1.001 57.102 56.100 0.001 0.000 0.970 234 R CB -0.383 29.923 30.300 0.010 0.000 0.864 234 R HN 0.202 nan 8.270 nan 0.000 0.440 235 V N 1.392 121.284 119.914 -0.036 0.000 2.358 235 V HA -0.224 3.900 4.120 0.007 0.000 0.246 235 V C 1.921 177.917 176.094 -0.163 0.000 1.047 235 V CA 1.770 64.034 62.300 -0.060 0.000 1.035 235 V CB -0.365 31.464 31.823 0.009 0.000 0.658 235 V HN 0.328 nan 8.190 nan 0.000 0.452 236 E N -0.161 119.916 120.200 -0.205 0.000 2.038 236 E HA -0.290 4.064 4.350 0.007 0.000 0.195 236 E C 2.318 178.404 176.600 -0.856 0.000 1.000 236 E CA 1.651 57.770 56.400 -0.469 0.000 0.803 236 E CB -0.213 29.288 29.700 -0.333 0.000 0.750 236 E HN 0.626 nan 8.360 nan 0.000 0.448 237 E N 0.459 120.392 120.200 -0.446 0.000 2.097 237 E HA -0.240 4.114 4.350 0.007 0.000 0.196 237 E C 2.180 178.689 176.600 -0.152 0.000 1.000 237 E CA 1.627 57.899 56.400 -0.213 0.000 0.804 237 E CB -0.038 29.685 29.700 0.039 0.000 0.740 237 E HN 0.241 nan 8.360 nan 0.000 0.454 238 S N 0.283 115.902 115.700 -0.135 0.000 2.382 238 S HA -0.161 4.313 4.470 0.007 0.000 0.228 238 S C 2.061 176.603 174.600 -0.097 0.000 1.027 238 S CA 1.127 59.280 58.200 -0.079 0.000 0.991 238 S CB -0.565 62.598 63.200 -0.061 0.000 0.823 238 S HN 0.313 nan 8.310 nan 0.000 0.469 239 I N 0.264 120.720 120.570 -0.190 0.000 2.179 239 I HA -0.157 4.017 4.170 0.007 0.000 0.242 239 I C 2.388 178.483 176.117 -0.038 0.000 1.088 239 I CA 1.478 62.688 61.300 -0.150 0.000 1.357 239 I CB -0.604 37.273 38.000 -0.205 0.000 1.051 239 I HN 0.233 nan 8.210 nan 0.000 0.409 240 Y N 0.988 121.282 120.300 -0.011 0.000 2.165 240 Y HA -0.225 4.329 4.550 0.007 0.000 0.286 240 Y C 2.605 178.509 175.900 0.007 0.000 1.155 240 Y CA 0.748 58.846 58.100 -0.003 0.000 1.164 240 Y CB -1.069 37.403 38.460 0.021 0.000 0.978 240 Y HN 0.268 nan 8.280 nan 0.000 0.513 241 Q N -1.326 118.560 119.800 0.144 0.000 2.472 241 Q HA -0.067 4.277 4.340 0.007 0.000 0.208 241 Q C 2.243 178.273 176.000 0.051 0.000 0.958 241 Q CA 0.685 56.542 55.803 0.090 0.000 0.932 241 Q CB -0.605 28.172 28.738 0.065 0.000 1.007 241 Q HN 0.520 nan 8.270 nan 0.000 0.508 242 C N 0.354 119.676 119.300 0.036 0.000 2.432 242 C HA -0.052 4.412 4.460 0.007 0.000 0.280 242 C C 1.617 176.622 174.990 0.026 0.000 1.353 242 C CA -0.595 58.435 59.018 0.019 0.000 1.766 242 C CB -0.733 27.007 27.740 0.001 0.000 1.924 242 C HN 0.420 nan 8.230 nan 0.000 0.509 243 C N 1.839 121.165 119.300 0.043 0.000 2.727 243 C HA 0.110 4.574 4.460 0.007 0.000 0.401 243 C C 0.548 175.558 174.990 0.032 0.000 1.294 243 C CA -0.205 58.834 59.018 0.035 0.000 2.134 243 C CB -0.397 27.368 27.740 0.043 0.000 2.724 243 C HN 0.505 nan 8.230 nan 0.000 0.677 244 D N 1.617 122.032 120.400 0.024 0.000 2.344 244 D HA 0.460 5.104 4.640 0.007 0.000 0.253 244 D C -0.599 175.720 176.300 0.032 0.000 1.255 244 D CA 0.467 54.482 54.000 0.025 0.000 0.894 244 D CB -0.074 40.736 40.800 0.018 0.000 1.067 244 D HN 0.377 nan 8.370 nan 0.000 0.492 245 L N 2.139 123.385 121.223 0.039 0.000 2.371 245 L HA 0.654 4.998 4.340 0.007 0.000 0.262 245 L C 0.158 177.059 176.870 0.052 0.000 1.006 245 L CA -1.506 53.364 54.840 0.051 0.000 0.818 245 L CB 1.902 43.998 42.059 0.062 0.000 1.354 245 L HN 0.338 nan 8.230 nan 0.000 0.415 246 A N 2.051 124.908 122.820 0.063 0.000 2.498 246 A HA 0.333 4.657 4.320 0.007 0.000 0.239 246 A C -1.792 175.834 177.584 0.071 0.000 1.068 246 A CA -0.811 51.266 52.037 0.066 0.000 0.766 246 A CB -0.136 18.913 19.000 0.081 0.000 1.003 246 A HN 0.631 nan 8.150 nan 0.000 0.497 247 P HA -0.207 nan 4.420 nan 0.000 0.217 247 P C 1.282 178.614 177.300 0.055 0.000 1.151 247 P CA 1.732 64.861 63.100 0.048 0.000 0.849 247 P CB 0.230 31.952 31.700 0.037 0.000 0.787 248 E N -0.665 119.588 120.200 0.087 0.000 2.106 248 E HA -0.160 4.194 4.350 0.007 0.000 0.192 248 E C 1.911 178.593 176.600 0.137 0.000 0.984 248 E CA 1.012 57.482 56.400 0.116 0.000 0.806 248 E CB -0.391 29.444 29.700 0.224 0.000 0.750 248 E HN 0.094 nan 8.360 nan 0.000 0.458 249 A N 1.200 124.124 122.820 0.174 0.000 1.930 249 A HA -0.134 4.190 4.320 0.007 0.000 0.217 249 A C 2.078 179.721 177.584 0.099 0.000 1.175 249 A CA 0.978 53.125 52.037 0.183 0.000 0.627 249 A CB -0.309 18.790 19.000 0.164 0.000 0.815 249 A HN 0.148 nan 8.150 nan 0.000 0.443 250 R N -0.941 119.601 120.500 0.070 0.000 2.073 250 R HA -0.178 4.166 4.340 0.007 0.000 0.234 250 R C 2.470 178.780 176.300 0.017 0.000 1.134 250 R CA 1.689 57.820 56.100 0.051 0.000 0.952 250 R CB -0.348 29.977 30.300 0.041 0.000 0.850 250 R HN 0.635 nan 8.270 nan 0.000 0.433 251 Q N 0.942 120.731 119.800 -0.017 0.000 2.050 251 Q HA -0.093 4.251 4.340 0.007 0.000 0.202 251 Q C 1.998 177.921 176.000 -0.127 0.000 0.980 251 Q CA 2.087 57.848 55.803 -0.070 0.000 0.840 251 Q CB -0.308 28.375 28.738 -0.092 0.000 0.898 251 Q HN 0.331 nan 8.270 nan 0.000 0.424 252 A N 0.042 122.745 122.820 -0.196 0.000 1.978 252 A HA -0.143 4.181 4.320 0.007 0.000 0.220 252 A C 2.112 179.633 177.584 -0.105 0.000 1.170 252 A CA 1.534 53.396 52.037 -0.292 0.000 0.636 252 A CB -0.724 17.962 19.000 -0.523 0.000 0.810 252 A HN 0.505 nan 8.150 nan 0.000 0.448 253 I N -0.819 119.754 120.570 0.004 0.000 2.353 253 I HA -0.199 3.975 4.170 0.007 0.000 0.248 253 I C 2.492 178.659 176.117 0.084 0.000 1.119 253 I CA 1.537 62.892 61.300 0.092 0.000 1.417 253 I CB -0.165 37.922 38.000 0.145 0.000 1.078 253 I HN 0.368 nan 8.210 nan 0.000 0.421 254 K N 0.545 120.965 120.400 0.033 0.000 2.025 254 K HA -0.191 4.133 4.320 0.007 0.000 0.207 254 K C 2.367 178.954 176.600 -0.022 0.000 1.049 254 K CA 1.748 58.048 56.287 0.021 0.000 0.933 254 K CB -0.100 32.400 32.500 0.001 0.000 0.714 254 K HN 0.098 nan 8.250 nan 0.000 0.438 255 S N 0.847 116.504 115.700 -0.071 0.000 2.356 255 S HA -0.103 4.371 4.470 0.007 0.000 0.223 255 S C 2.011 176.527 174.600 -0.141 0.000 1.032 255 S CA 1.179 59.314 58.200 -0.108 0.000 1.005 255 S CB -0.279 62.828 63.200 -0.155 0.000 0.867 255 S HN 0.342 nan 8.310 nan 0.000 0.449 256 L N 0.666 121.780 121.223 -0.182 0.000 2.042 256 L HA -0.126 4.218 4.340 0.007 0.000 0.210 256 L C 2.778 179.367 176.870 -0.468 0.000 1.076 256 L CA 1.677 56.284 54.840 -0.388 0.000 0.749 256 L CB -1.079 40.721 42.059 -0.431 0.000 0.893 256 L HN 0.344 nan 8.230 nan 0.000 0.432 257 T N -0.994 113.492 114.554 -0.114 0.000 2.708 257 T HA -0.166 4.188 4.350 0.007 0.000 0.266 257 T C 1.796 176.508 174.700 0.021 0.000 1.037 257 T CA 1.250 63.409 62.100 0.097 0.000 1.146 257 T CB -0.114 68.872 68.868 0.197 0.000 0.865 257 T HN 0.312 nan 8.240 nan 0.000 0.435 258 E N 1.017 121.207 120.200 -0.016 0.000 2.072 258 E HA -0.021 4.333 4.350 0.007 0.000 0.191 258 E C 2.388 178.973 176.600 -0.025 0.000 0.985 258 E CA 0.950 57.344 56.400 -0.010 0.000 0.801 258 E CB -0.105 29.585 29.700 -0.016 0.000 0.750 258 E HN 0.467 nan 8.360 nan 0.000 0.452 259 R N -0.551 119.906 120.500 -0.071 0.000 2.223 259 R HA 0.101 4.445 4.340 0.007 0.000 0.198 259 R C 1.846 178.090 176.300 -0.093 0.000 0.984 259 R CA 0.251 56.310 56.100 -0.069 0.000 1.018 259 R CB 0.266 30.517 30.300 -0.082 0.000 0.945 259 R HN 0.036 nan 8.270 nan 0.000 0.479 260 L N -1.972 119.153 121.223 -0.164 0.000 2.666 260 L HA 0.192 4.536 4.340 0.007 0.000 0.184 260 L C 1.287 178.135 176.870 -0.036 0.000 1.092 260 L CA 0.932 55.670 54.840 -0.170 0.000 0.857 260 L CB -0.316 41.540 42.059 -0.339 0.000 1.281 260 L HN -0.116 nan 8.230 nan 0.000 0.489 261 Y N 0.264 120.582 120.300 0.030 0.000 2.242 261 Y HA -0.005 4.549 4.550 0.006 0.000 0.291 261 Y C 2.538 178.447 175.900 0.015 0.000 1.137 261 Y CA 1.246 59.371 58.100 0.042 0.000 1.181 261 Y CB -0.825 37.686 38.460 0.085 0.000 0.989 261 Y HN 0.123 nan 8.280 nan 0.000 0.527 262 I N -1.054 119.602 120.570 0.143 0.000 2.439 262 I HA 0.004 4.178 4.170 0.007 0.000 0.251 262 I C 1.202 177.329 176.117 0.016 0.000 1.139 262 I CA 1.194 62.537 61.300 0.072 0.000 1.438 262 I CB -0.304 37.731 38.000 0.058 0.000 1.085 262 I HN 0.291 nan 8.210 nan 0.000 0.427 263 G N -0.864 107.925 108.800 -0.018 0.000 2.324 263 G HA2 0.483 4.447 3.960 0.007 0.000 0.293 263 G HA3 0.483 4.447 3.960 0.007 0.000 0.293 263 G C -1.033 173.710 174.900 -0.261 0.000 1.297 263 G CA -0.127 44.893 45.100 -0.134 0.000 0.853 263 G HN 0.391 nan 8.290 nan 0.000 0.535 264 G N -0.925 107.440 108.800 -0.726 0.000 2.321 264 G HA2 0.685 4.649 3.960 0.007 0.000 0.298 264 G HA3 0.685 4.649 3.960 0.007 0.000 0.298 264 G C -3.473 170.757 174.900 -1.117 0.000 1.385 264 G CA 0.090 44.688 45.100 -0.836 0.000 0.856 264 G HN 0.767 nan 8.290 nan 0.000 0.584 265 P HA 0.463 nan 4.420 nan 0.000 0.274 265 P C -0.539 176.662 177.300 -0.165 0.000 1.231 265 P CA -0.189 62.776 63.100 -0.225 0.000 0.790 265 P CB 1.127 32.854 31.700 0.045 0.000 0.951 266 L N 1.920 123.102 121.223 -0.070 0.000 2.325 266 L HA 0.434 4.778 4.340 0.007 0.000 0.281 266 L C 0.331 177.210 176.870 0.014 0.000 1.004 266 L CA -0.226 54.601 54.840 -0.022 0.000 0.823 266 L CB 1.634 43.724 42.059 0.052 0.000 1.236 266 L HN 0.258 nan 8.230 nan 0.000 0.415 267 T N 1.443 115.980 114.554 -0.028 0.000 2.807 267 T HA 0.326 4.680 4.350 0.007 0.000 0.279 267 T C -0.132 174.547 174.700 -0.036 0.000 0.993 267 T CA -0.822 61.264 62.100 -0.023 0.000 0.970 267 T CB 1.467 70.307 68.868 -0.047 0.000 0.950 267 T HN 0.633 nan 8.240 nan 0.000 0.441 268 N N 0.863 119.560 118.700 -0.005 0.000 2.347 268 N HA 0.099 4.843 4.740 0.007 0.000 0.253 268 N C 1.497 176.995 175.510 -0.020 0.000 1.274 268 N CA -0.187 52.859 53.050 -0.006 0.000 0.941 268 N CB 0.184 38.679 38.487 0.013 0.000 1.200 268 N HN 0.464 nan 8.380 nan 0.000 0.514 269 S N -0.681 115.017 115.700 -0.004 0.000 2.442 269 S HA -0.148 4.326 4.470 0.007 0.000 0.236 269 S C 0.959 175.555 174.600 -0.006 0.000 1.007 269 S CA 0.878 59.079 58.200 0.003 0.000 0.965 269 S CB -0.439 62.777 63.200 0.026 0.000 0.773 269 S HN 0.660 nan 8.310 nan 0.000 0.504 270 K N 0.599 120.996 120.400 -0.004 0.000 2.404 270 K HA 0.356 4.680 4.320 0.007 0.000 0.194 270 K C 1.174 177.767 176.600 -0.012 0.000 1.023 270 K CA 0.361 56.644 56.287 -0.006 0.000 1.094 270 K CB 0.095 32.596 32.500 0.001 0.000 0.841 270 K HN 0.516 nan 8.250 nan 0.000 0.523 271 G N 1.381 110.171 108.800 -0.018 0.000 2.157 271 G HA2 -0.271 3.693 3.960 0.007 0.000 0.239 271 G HA3 -0.271 3.693 3.960 0.007 0.000 0.239 271 G C -0.295 174.601 174.900 -0.007 0.000 0.982 271 G CA -0.283 44.804 45.100 -0.022 0.000 0.650 271 G HN 0.342 nan 8.290 nan 0.000 0.527 272 Q N -0.145 119.657 119.800 0.003 0.000 2.227 272 Q HA 0.502 4.846 4.340 0.007 0.000 0.245 272 Q C 0.012 176.030 176.000 0.031 0.000 0.926 272 Q CA -0.819 54.994 55.803 0.018 0.000 0.895 272 Q CB 0.925 29.677 28.738 0.023 0.000 1.230 272 Q HN 0.207 nan 8.270 nan 0.000 0.450 273 N N 0.471 119.197 118.700 0.043 0.000 2.431 273 N HA 0.034 4.778 4.740 0.007 0.000 0.265 273 N C -0.530 175.037 175.510 0.096 0.000 1.184 273 N CA -0.012 53.077 53.050 0.064 0.000 0.943 273 N CB 0.469 38.995 38.487 0.065 0.000 1.080 273 N HN 0.593 nan 8.380 nan 0.000 0.477 274 C N 2.244 121.622 119.300 0.131 0.000 2.780 274 C HA 0.585 5.049 4.460 0.007 0.000 0.267 274 C C 1.235 176.415 174.990 0.316 0.000 1.266 274 C CA 0.443 59.596 59.018 0.225 0.000 1.709 274 C CB -1.420 26.477 27.740 0.261 0.000 1.975 274 C HN 0.931 nan 8.230 nan 0.000 0.582 275 G N -0.889 108.019 108.800 0.179 0.000 2.260 275 G HA2 0.195 4.159 3.960 0.007 0.000 0.250 275 G HA3 0.195 4.159 3.960 0.007 0.000 0.250 275 G C -1.947 172.992 174.900 0.066 0.000 1.340 275 G CA -0.468 44.691 45.100 0.098 0.000 1.056 275 G HN 0.070 nan 8.290 nan 0.000 0.471 276 Y N 0.739 120.913 120.300 -0.210 0.000 2.433 276 Y HA 0.729 5.283 4.550 0.007 0.000 0.337 276 Y C 0.029 175.792 175.900 -0.228 0.000 1.026 276 Y CA -0.784 57.214 58.100 -0.169 0.000 1.037 276 Y CB 1.877 40.254 38.460 -0.138 0.000 1.245 276 Y HN 0.737 nan 8.280 nan 0.000 0.443 277 R N 4.863 125.107 120.500 -0.426 0.000 2.407 277 R HA 0.556 4.900 4.340 0.007 0.000 0.303 277 R C -0.687 175.414 176.300 -0.332 0.000 0.981 277 R CA -0.532 55.322 56.100 -0.410 0.000 0.905 277 R CB 0.846 30.974 30.300 -0.287 0.000 1.099 277 R HN 0.908 nan 8.270 nan 0.000 0.459 278 R N 3.370 123.661 120.500 -0.348 0.000 2.668 278 R HA 0.211 4.555 4.340 0.007 0.000 0.435 278 R C -0.579 175.583 176.300 -0.230 0.000 1.059 278 R CA -0.356 55.634 56.100 -0.183 0.000 1.073 278 R CB 0.452 30.700 30.300 -0.088 0.000 1.401 278 R HN 0.778 nan 8.270 nan 0.000 0.590 279 C N -1.692 117.422 119.300 -0.310 0.000 3.308 279 C HA 0.629 5.093 4.460 0.007 0.000 0.360 279 C C -0.123 174.797 174.990 -0.116 0.000 1.695 279 C CA -1.525 57.353 59.018 -0.234 0.000 1.366 279 C CB 1.291 28.823 27.740 -0.347 0.000 2.121 279 C HN 0.390 nan 8.230 nan 0.000 0.442 280 R N 1.245 121.726 120.500 -0.033 0.000 2.502 280 R HA 0.459 4.803 4.340 0.007 0.000 0.292 280 R C 0.084 176.436 176.300 0.087 0.000 0.998 280 R CA 1.006 57.140 56.100 0.056 0.000 1.056 280 R CB -0.209 30.160 30.300 0.116 0.000 0.939 280 R HN 1.189 nan 8.270 nan 0.000 0.411 281 A N 3.552 126.439 122.820 0.112 0.000 2.363 281 A HA 0.248 4.572 4.320 0.007 0.000 0.270 281 A C 0.914 178.598 177.584 0.166 0.000 1.121 281 A CA 0.027 52.153 52.037 0.148 0.000 0.800 281 A CB 0.557 19.649 19.000 0.154 0.000 1.052 281 A HN 1.008 nan 8.150 nan 0.000 0.493 282 S N 1.772 117.585 115.700 0.187 0.000 2.522 282 S HA 0.103 4.577 4.470 0.007 0.000 0.227 282 S C 1.047 175.746 174.600 0.165 0.000 0.986 282 S CA 0.675 58.980 58.200 0.176 0.000 0.929 282 S CB 0.105 63.416 63.200 0.184 0.000 0.769 282 S HN 1.270 nan 8.310 nan 0.000 0.529 283 G N 1.813 110.732 108.800 0.198 0.000 4.433 283 G HA2 0.518 4.482 3.960 0.007 0.000 0.304 283 G HA3 0.518 4.482 3.960 0.007 0.000 0.304 283 G C -0.162 174.864 174.900 0.211 0.000 1.254 283 G CA -0.121 45.103 45.100 0.206 0.000 0.999 283 G HN 0.552 nan 8.290 nan 0.000 0.576 284 V N -2.455 117.567 119.914 0.180 0.000 2.960 284 V HA 0.587 4.711 4.120 0.007 0.000 0.315 284 V C 1.360 177.530 176.094 0.127 0.000 1.087 284 V CA -0.960 61.462 62.300 0.204 0.000 0.982 284 V CB 1.810 33.818 31.823 0.309 0.000 1.039 284 V HN 0.061 nan 8.190 nan 0.000 0.437 285 L N 2.670 123.982 121.223 0.148 0.000 2.127 285 L HA -0.053 4.291 4.340 0.007 0.000 0.211 285 L C 2.284 179.160 176.870 0.010 0.000 1.089 285 L CA 3.036 57.945 54.840 0.114 0.000 0.757 285 L CB -0.639 41.516 42.059 0.161 0.000 0.899 285 L HN 1.083 nan 8.230 nan 0.000 0.434 286 T N -5.952 108.517 114.554 -0.141 0.000 3.129 286 T HA 0.010 4.364 4.350 0.007 0.000 0.251 286 T C 1.562 176.192 174.700 -0.117 0.000 1.117 286 T CA 0.695 62.655 62.100 -0.234 0.000 1.034 286 T CB -0.666 67.866 68.868 -0.560 0.000 0.968 286 T HN 0.266 nan 8.240 nan 0.000 0.526 287 T N 1.942 116.468 114.554 -0.047 0.000 2.684 287 T HA -0.158 4.196 4.350 0.007 0.000 0.267 287 T C 2.199 176.927 174.700 0.046 0.000 1.036 287 T CA 1.752 63.868 62.100 0.027 0.000 1.148 287 T CB -0.590 68.320 68.868 0.070 0.000 0.863 287 T HN 0.526 nan 8.240 nan 0.000 0.436 288 S N -0.268 115.437 115.700 0.008 0.000 2.338 288 S HA -0.144 4.330 4.470 0.007 0.000 0.218 288 S C 2.454 177.086 174.600 0.054 0.000 1.032 288 S CA 1.317 59.522 58.200 0.007 0.000 0.999 288 S CB -0.972 62.136 63.200 -0.154 0.000 0.905 288 S HN 0.665 nan 8.310 nan 0.000 0.439 289 C N 1.416 120.711 119.300 -0.008 0.000 2.413 289 C HA 0.020 4.484 4.460 0.007 0.000 0.276 289 C C 2.819 177.855 174.990 0.076 0.000 1.236 289 C CA 1.245 60.267 59.018 0.006 0.000 1.735 289 C CB -1.838 25.870 27.740 -0.055 0.000 2.031 289 C HN 0.728 nan 8.230 nan 0.000 0.474 290 G N 0.373 109.231 108.800 0.096 0.000 2.459 290 G HA2 -0.257 3.707 3.960 0.007 0.000 0.217 290 G HA3 -0.257 3.707 3.960 0.007 0.000 0.217 290 G C 1.514 176.508 174.900 0.156 0.000 1.183 290 G CA 1.228 46.400 45.100 0.121 0.000 0.776 290 G HN 0.594 nan 8.290 nan 0.000 0.552 291 N N 0.204 119.006 118.700 0.169 0.000 2.166 291 N HA -0.062 4.682 4.740 0.007 0.000 0.186 291 N C 2.416 177.986 175.510 0.101 0.000 1.019 291 N CA 1.551 54.724 53.050 0.205 0.000 0.856 291 N CB -0.602 37.928 38.487 0.072 0.000 0.993 291 N HN 0.271 nan 8.380 nan 0.000 0.426 292 T N 1.377 115.992 114.554 0.101 0.000 2.701 292 T HA 0.023 4.377 4.350 0.007 0.000 0.263 292 T C 2.116 176.883 174.700 0.112 0.000 1.040 292 T CA 0.638 62.800 62.100 0.104 0.000 1.147 292 T CB -0.294 68.686 68.868 0.188 0.000 0.865 292 T HN 0.114 nan 8.240 nan 0.000 0.426 293 L N 0.653 121.923 121.223 0.079 0.000 2.046 293 L HA -0.130 4.214 4.340 0.007 0.000 0.208 293 L C 2.930 179.887 176.870 0.145 0.000 1.077 293 L CA 1.251 56.128 54.840 0.063 0.000 0.747 293 L CB -0.978 41.083 42.059 0.002 0.000 0.896 293 L HN 0.293 nan 8.230 nan 0.000 0.432 294 T N -1.400 113.260 114.554 0.177 0.000 2.770 294 T HA -0.218 4.136 4.350 0.007 0.000 0.263 294 T C 2.025 176.917 174.700 0.319 0.000 1.039 294 T CA 1.401 63.640 62.100 0.232 0.000 1.142 294 T CB -0.435 68.600 68.868 0.280 0.000 0.868 294 T HN 0.466 nan 8.240 nan 0.000 0.435 295 C N 0.805 120.343 119.300 0.397 0.000 2.413 295 C HA -0.139 4.325 4.460 0.007 0.000 0.276 295 C C 2.402 177.538 174.990 0.244 0.000 1.236 295 C CA 0.794 60.014 59.018 0.336 0.000 1.735 295 C CB -1.415 26.380 27.740 0.092 0.000 2.031 295 C HN 0.662 nan 8.230 nan 0.000 0.474 296 Y N 0.844 121.195 120.300 0.085 0.000 2.242 296 Y HA -0.069 4.485 4.550 0.007 0.000 0.291 296 Y C 2.145 178.062 175.900 0.028 0.000 1.137 296 Y CA 1.928 60.059 58.100 0.052 0.000 1.181 296 Y CB -0.512 37.962 38.460 0.023 0.000 0.989 296 Y HN 0.345 nan 8.280 nan 0.000 0.527 297 L N 1.153 122.455 121.223 0.132 0.000 1.994 297 L HA -0.186 4.158 4.340 0.007 0.000 0.208 297 L C 2.080 178.881 176.870 -0.115 0.000 1.071 297 L CA 2.005 56.809 54.840 -0.061 0.000 0.745 297 L CB -0.993 41.016 42.059 -0.084 0.000 0.892 297 L HN 0.149 nan 8.230 nan 0.000 0.431 298 K N -0.471 119.934 120.400 0.008 0.000 2.057 298 K HA -0.073 4.251 4.320 0.007 0.000 0.207 298 K C 2.078 178.703 176.600 0.042 0.000 1.049 298 K CA 1.389 57.705 56.287 0.048 0.000 0.931 298 K CB -0.419 32.190 32.500 0.182 0.000 0.714 298 K HN 0.496 nan 8.250 nan 0.000 0.440 299 A N 1.011 123.837 122.820 0.010 0.000 1.898 299 A HA -0.122 4.202 4.320 0.007 0.000 0.216 299 A C 2.194 179.792 177.584 0.024 0.000 1.181 299 A CA 1.691 53.739 52.037 0.018 0.000 0.620 299 A CB -0.453 18.655 19.000 0.181 0.000 0.819 299 A HN 0.165 nan 8.150 nan 0.000 0.442 300 S N 0.073 115.677 115.700 -0.161 0.000 2.368 300 S HA -0.035 4.439 4.470 0.007 0.000 0.225 300 S C 2.297 176.839 174.600 -0.097 0.000 1.030 300 S CA 1.153 59.223 58.200 -0.217 0.000 0.999 300 S CB -0.450 62.451 63.200 -0.499 0.000 0.844 300 S HN 0.784 nan 8.310 nan 0.000 0.459 301 A N 1.755 124.534 122.820 -0.069 0.000 1.877 301 A HA 0.116 4.440 4.320 0.007 0.000 0.216 301 A C 2.390 180.026 177.584 0.087 0.000 1.186 301 A CA 1.694 53.754 52.037 0.038 0.000 0.620 301 A CB -1.186 17.836 19.000 0.037 0.000 0.822 301 A HN 0.513 nan 8.150 nan 0.000 0.443 302 A N -0.878 121.990 122.820 0.080 0.000 1.908 302 A HA -0.247 4.077 4.320 0.007 0.000 0.218 302 A C 2.426 180.026 177.584 0.027 0.000 1.181 302 A CA 1.849 53.782 52.037 -0.173 0.000 0.627 302 A CB -1.514 16.953 19.000 -0.888 0.000 0.818 302 A HN 1.002 nan 8.150 nan 0.000 0.445 303 c N -0.156 118.579 118.600 0.225 0.000 2.413 303 c HA -0.097 4.477 4.570 0.007 0.000 0.277 303 c C 2.821 176.929 174.090 0.031 0.000 1.265 303 c CA 1.391 57.874 56.329 0.257 0.000 1.752 303 c CB -1.366 41.259 42.510 0.192 0.000 1.998 303 c HN 0.636 nan 8.230 nan 0.000 0.489 304 R N 0.834 121.266 120.500 -0.113 0.000 2.066 304 R HA -0.011 4.333 4.340 0.007 0.000 0.232 304 R C 2.658 178.686 176.300 -0.455 0.000 1.131 304 R CA 1.535 57.449 56.100 -0.309 0.000 0.955 304 R CB -0.691 29.334 30.300 -0.458 0.000 0.851 304 R HN 0.596 nan 8.270 nan 0.000 0.432 305 A N 1.620 124.145 122.820 -0.492 0.000 1.884 305 A HA -0.223 4.101 4.320 0.007 0.000 0.219 305 A C 2.350 179.901 177.584 -0.055 0.000 1.197 305 A CA 2.100 54.020 52.037 -0.194 0.000 0.637 305 A CB -0.838 18.131 19.000 -0.053 0.000 0.827 305 A HN 0.435 nan 8.150 nan 0.000 0.450 306 A N -1.693 121.122 122.820 -0.008 0.000 2.168 306 A HA 0.128 4.452 4.320 0.007 0.000 0.215 306 A C 1.080 178.677 177.584 0.022 0.000 1.152 306 A CA 1.149 53.212 52.037 0.043 0.000 0.716 306 A CB -0.442 18.644 19.000 0.144 0.000 0.794 306 A HN 0.551 nan 8.150 nan 0.000 0.465 307 K N -1.227 119.171 120.400 -0.003 0.000 3.125 307 K HA -0.154 4.170 4.320 0.007 0.000 0.268 307 K C -0.841 175.764 176.600 0.009 0.000 1.078 307 K CA 0.456 56.742 56.287 -0.002 0.000 0.775 307 K CB -2.094 30.410 32.500 0.006 0.000 1.253 307 K HN 0.527 nan 8.250 nan 0.000 0.486 308 L N 1.792 123.028 121.223 0.022 0.000 2.367 308 L HA 0.078 4.422 4.340 0.007 0.000 0.275 308 L C 1.065 177.940 176.870 0.009 0.000 1.129 308 L CA -0.159 54.696 54.840 0.024 0.000 0.839 308 L CB 0.587 42.679 42.059 0.055 0.000 1.133 308 L HN 0.076 nan 8.230 nan 0.000 0.453 309 Q N 3.129 122.928 119.800 -0.001 0.000 2.279 309 Q HA 0.103 4.447 4.340 0.007 0.000 0.256 309 Q C -0.556 175.432 176.000 -0.020 0.000 0.937 309 Q CA -0.292 55.504 55.803 -0.011 0.000 0.933 309 Q CB 1.229 29.958 28.738 -0.016 0.000 1.189 309 Q HN 0.502 nan 8.270 nan 0.000 0.417 310 D N 0.834 121.224 120.400 -0.018 0.000 2.746 310 D HA -0.160 4.484 4.640 0.007 0.000 0.241 310 D C -0.784 175.500 176.300 -0.027 0.000 1.140 310 D CA 0.424 54.410 54.000 -0.024 0.000 0.707 310 D CB -1.363 39.413 40.800 -0.040 0.000 1.034 310 D HN 0.516 nan 8.370 nan 0.000 0.423 311 c N 1.307 119.900 118.600 -0.012 0.000 2.619 311 c HA 0.208 4.782 4.570 0.007 0.000 0.389 311 c C 1.121 175.210 174.090 -0.002 0.000 1.314 311 c CA 0.109 56.431 56.329 -0.012 0.000 1.678 311 c CB -0.553 41.959 42.510 0.004 0.000 2.398 311 c HN 0.253 nan 8.230 nan 0.000 0.582 312 T N 7.112 121.657 114.554 -0.015 0.000 2.771 312 T HA 0.478 4.832 4.350 0.007 0.000 0.281 312 T C -0.026 174.696 174.700 0.037 0.000 0.982 312 T CA -0.253 61.867 62.100 0.032 0.000 0.978 312 T CB 0.766 69.630 68.868 -0.006 0.000 0.930 312 T HN 0.524 nan 8.240 nan 0.000 0.447 313 M N 3.211 122.881 119.600 0.116 0.000 2.578 313 M HA 0.603 5.087 4.480 0.007 0.000 0.321 313 M C -1.184 175.234 176.300 0.197 0.000 1.182 313 M CA -1.137 54.226 55.300 0.104 0.000 0.965 313 M CB 1.995 34.662 32.600 0.111 0.000 1.694 313 M HN 0.332 nan 8.290 nan 0.000 0.461 314 L N 2.697 123.994 121.223 0.124 0.000 2.404 314 L HA 0.634 4.978 4.340 0.007 0.000 0.272 314 L C -1.475 175.392 176.870 -0.005 0.000 0.980 314 L CA -0.455 54.445 54.840 0.101 0.000 0.836 314 L CB 1.754 43.904 42.059 0.152 0.000 1.238 314 L HN 0.496 nan 8.230 nan 0.000 0.408 315 V N 4.126 124.009 119.914 -0.052 0.000 2.531 315 V HA 0.593 4.717 4.120 0.007 0.000 0.301 315 V C -0.744 175.166 176.094 -0.307 0.000 1.034 315 V CA -0.652 61.596 62.300 -0.087 0.000 0.865 315 V CB 1.951 33.813 31.823 0.065 0.000 0.995 315 V HN 0.770 nan 8.190 nan 0.000 0.424 316 N N 3.554 122.005 118.700 -0.416 0.000 2.617 316 N HA 0.632 5.376 4.740 0.007 0.000 0.263 316 N C 0.559 175.887 175.510 -0.303 0.000 1.074 316 N CA 0.599 53.134 53.050 -0.858 0.000 0.841 316 N CB 1.756 39.586 38.487 -1.095 0.000 1.221 316 N HN 1.093 nan 8.380 nan 0.000 0.529 317 G N 2.412 111.226 108.800 0.023 0.000 2.611 317 G HA2 -0.389 3.575 3.960 0.007 0.000 0.301 317 G HA3 -0.389 3.575 3.960 0.007 0.000 0.301 317 G C 0.447 175.225 174.900 -0.203 0.000 1.233 317 G CA 0.749 45.871 45.100 0.036 0.000 0.993 317 G HN 0.639 nan 8.290 nan 0.000 0.553 318 D N 1.150 121.326 120.400 -0.373 0.000 2.336 318 D HA 0.099 4.743 4.640 0.007 0.000 0.229 318 D C 0.420 176.587 176.300 -0.221 0.000 1.061 318 D CA 0.808 54.428 54.000 -0.634 0.000 0.875 318 D CB -0.096 40.072 40.800 -1.053 0.000 0.904 318 D HN 0.421 nan 8.370 nan 0.000 0.525 319 D N 0.738 121.058 120.400 -0.134 0.000 2.313 319 D HA 0.263 4.907 4.640 0.007 0.000 0.239 319 D C -1.043 175.220 176.300 -0.062 0.000 1.142 319 D CA -0.577 53.382 54.000 -0.069 0.000 0.847 319 D CB 0.930 41.687 40.800 -0.073 0.000 1.082 319 D HN 0.050 nan 8.370 nan 0.000 0.480 320 L N 5.241 126.468 121.223 0.007 0.000 2.376 320 L HA 0.402 4.746 4.340 0.007 0.000 0.275 320 L C -1.457 175.400 176.870 -0.022 0.000 0.987 320 L CA -0.644 54.211 54.840 0.025 0.000 0.828 320 L CB 1.782 43.923 42.059 0.137 0.000 1.249 320 L HN 0.112 nan 8.230 nan 0.000 0.409 321 V N 3.791 123.654 119.914 -0.084 0.000 2.628 321 V HA 0.775 4.898 4.120 0.007 0.000 0.306 321 V C -0.432 175.501 176.094 -0.270 0.000 1.045 321 V CA -0.864 61.326 62.300 -0.183 0.000 0.905 321 V CB 1.653 33.407 31.823 -0.115 0.000 0.997 321 V HN 0.484 nan 8.190 nan 0.000 0.436 322 V N 4.805 124.379 119.914 -0.566 0.000 2.540 322 V HA 0.595 4.719 4.120 0.007 0.000 0.302 322 V C -0.424 175.447 176.094 -0.372 0.000 1.035 322 V CA -0.370 61.606 62.300 -0.541 0.000 0.873 322 V CB 1.734 33.009 31.823 -0.915 0.000 0.992 322 V HN 0.775 nan 8.190 nan 0.000 0.428 323 I N 4.772 125.242 120.570 -0.167 0.000 2.465 323 I HA 0.770 4.944 4.170 0.007 0.000 0.291 323 I C -0.066 175.988 176.117 -0.105 0.000 1.014 323 I CA -0.294 60.954 61.300 -0.087 0.000 1.093 323 I CB 1.826 39.816 38.000 -0.015 0.000 1.267 323 I HN 0.912 nan 8.210 nan 0.000 0.431 324 C N 1.897 121.128 119.300 -0.115 0.000 3.336 324 C HA 0.542 5.006 4.460 0.007 0.000 0.339 324 C C -0.707 174.202 174.990 -0.134 0.000 1.468 324 C CA -0.956 58.003 59.018 -0.099 0.000 1.287 324 C CB 1.711 29.430 27.740 -0.035 0.000 1.682 324 C HN 0.640 nan 8.230 nan 0.000 0.451 325 E N 1.905 122.046 120.200 -0.098 0.000 2.299 325 E HA 0.214 4.568 4.350 0.007 0.000 0.272 325 E C 0.254 176.823 176.600 -0.051 0.000 1.043 325 E CA 0.563 56.908 56.400 -0.092 0.000 0.895 325 E CB 1.420 31.079 29.700 -0.068 0.000 1.011 325 E HN 0.697 nan 8.360 nan 0.000 0.432 326 S N 2.116 117.792 115.700 -0.039 0.000 2.546 326 S HA 0.130 4.604 4.470 0.007 0.000 0.290 326 S C 0.736 175.343 174.600 0.011 0.000 1.290 326 S CA 0.168 58.389 58.200 0.035 0.000 1.069 326 S CB 0.432 63.693 63.200 0.103 0.000 0.846 326 S HN 0.525 nan 8.310 nan 0.000 0.495 327 A N 3.985 126.818 122.820 0.021 0.000 2.379 327 A HA 0.607 4.931 4.320 0.007 0.000 0.236 327 A C 1.009 178.596 177.584 0.004 0.000 1.272 327 A CA 0.320 52.360 52.037 0.005 0.000 0.886 327 A CB -1.036 17.966 19.000 0.004 0.000 0.962 327 A HN 1.834 nan 8.150 nan 0.000 0.504 328 G N -1.541 107.265 108.800 0.011 0.000 2.629 328 G HA2 0.010 3.974 3.960 0.007 0.000 0.686 328 G HA3 0.010 3.974 3.960 0.007 0.000 0.686 328 G C 0.527 175.433 174.900 0.010 0.000 1.232 328 G CA 0.194 45.285 45.100 -0.016 0.000 0.803 328 G HN 0.981 nan 8.290 nan 0.000 0.638 329 T N -1.798 112.727 114.554 -0.047 0.000 2.777 329 T HA -0.090 4.264 4.350 0.007 0.000 0.266 329 T C 2.040 176.765 174.700 0.042 0.000 1.040 329 T CA 2.097 64.192 62.100 -0.008 0.000 1.141 329 T CB -0.174 68.610 68.868 -0.139 0.000 0.868 329 T HN 0.545 nan 8.240 nan 0.000 0.444 330 Q N 1.065 120.869 119.800 0.007 0.000 2.079 330 Q HA -0.056 4.288 4.340 0.007 0.000 0.200 330 Q C 2.363 178.369 176.000 0.011 0.000 0.974 330 Q CA 1.582 57.391 55.803 0.009 0.000 0.840 330 Q CB -0.311 28.426 28.738 -0.003 0.000 0.898 330 Q HN 0.668 nan 8.270 nan 0.000 0.430 331 E N 1.019 121.225 120.200 0.010 0.000 2.031 331 E HA -0.169 4.185 4.350 0.007 0.000 0.193 331 E C 1.740 178.345 176.600 0.009 0.000 0.994 331 E CA 1.332 57.736 56.400 0.007 0.000 0.800 331 E CB -0.178 29.526 29.700 0.005 0.000 0.752 331 E HN 0.272 nan 8.360 nan 0.000 0.447 332 D N 0.238 120.657 120.400 0.032 0.000 2.116 332 D HA -0.200 4.444 4.640 0.007 0.000 0.193 332 D C 1.873 178.159 176.300 -0.022 0.000 0.998 332 D CA 1.730 55.746 54.000 0.027 0.000 0.836 332 D CB -0.525 40.353 40.800 0.130 0.000 0.951 332 D HN 0.228 nan 8.370 nan 0.000 0.449 333 A N 0.784 123.609 122.820 0.008 0.000 1.908 333 A HA -0.081 4.243 4.320 0.007 0.000 0.218 333 A C 2.298 179.859 177.584 -0.037 0.000 1.181 333 A CA 2.450 54.475 52.037 -0.020 0.000 0.627 333 A CB -0.758 18.249 19.000 0.012 0.000 0.818 333 A HN 0.255 nan 8.150 nan 0.000 0.445 334 A N 0.216 123.023 122.820 -0.021 0.000 1.930 334 A HA -0.060 4.264 4.320 0.007 0.000 0.217 334 A C 2.508 180.078 177.584 -0.024 0.000 1.175 334 A CA 2.217 54.244 52.037 -0.018 0.000 0.627 334 A CB -0.926 18.069 19.000 -0.008 0.000 0.815 334 A HN 1.008 nan 8.150 nan 0.000 0.443 335 S N -0.188 115.491 115.700 -0.035 0.000 2.402 335 S HA -0.051 4.423 4.470 0.007 0.000 0.229 335 S C 1.906 176.472 174.600 -0.056 0.000 1.021 335 S CA 1.255 59.436 58.200 -0.032 0.000 0.974 335 S CB -0.631 62.549 63.200 -0.032 0.000 0.800 335 S HN 0.432 nan 8.310 nan 0.000 0.484 336 L N 0.778 121.908 121.223 -0.155 0.000 2.083 336 L HA -0.031 4.312 4.340 0.007 0.000 0.209 336 L C 3.073 179.917 176.870 -0.043 0.000 1.083 336 L CA 1.269 55.958 54.840 -0.251 0.000 0.752 336 L CB -0.265 41.560 42.059 -0.390 0.000 0.899 336 L HN 0.334 nan 8.230 nan 0.000 0.433 337 R N -1.210 119.276 120.500 -0.023 0.000 2.075 337 R HA -0.122 4.222 4.340 0.007 0.000 0.232 337 R C 2.140 178.457 176.300 0.028 0.000 1.126 337 R CA 1.165 57.273 56.100 0.013 0.000 0.963 337 R CB -0.412 29.887 30.300 -0.001 0.000 0.858 337 R HN 0.171 nan 8.270 nan 0.000 0.435 338 V N 0.727 120.654 119.914 0.022 0.000 2.358 338 V HA -0.242 3.882 4.120 0.007 0.000 0.246 338 V C 1.917 178.020 176.094 0.016 0.000 1.047 338 V CA 1.721 64.028 62.300 0.011 0.000 1.035 338 V CB -0.546 31.284 31.823 0.012 0.000 0.658 338 V HN 0.222 nan 8.190 nan 0.000 0.452 339 F N 1.457 121.351 119.950 -0.093 0.000 2.095 339 F HA -0.255 4.276 4.527 0.006 0.000 0.298 339 F C 2.427 178.156 175.800 -0.117 0.000 1.104 339 F CA 2.371 60.309 58.000 -0.103 0.000 1.232 339 F CB -0.442 38.497 39.000 -0.102 0.000 0.987 339 F HN 0.118 nan 8.300 nan 0.000 0.475 340 T N -0.106 114.541 114.554 0.155 0.000 2.821 340 T HA -0.168 4.186 4.350 0.007 0.000 0.267 340 T C 1.650 176.341 174.700 -0.016 0.000 1.046 340 T CA 1.658 63.845 62.100 0.146 0.000 1.139 340 T CB -0.297 68.725 68.868 0.257 0.000 0.871 340 T HN 0.378 nan 8.240 nan 0.000 0.454 341 E N 1.166 121.335 120.200 -0.053 0.000 2.051 341 E HA -0.054 4.300 4.350 0.007 0.000 0.192 341 E C 2.555 179.018 176.600 -0.229 0.000 0.991 341 E CA 1.034 57.372 56.400 -0.103 0.000 0.799 341 E CB -0.251 29.403 29.700 -0.076 0.000 0.748 341 E HN 0.465 nan 8.360 nan 0.000 0.449 342 A N 1.261 123.887 122.820 -0.323 0.000 1.865 342 A HA -0.226 4.098 4.320 0.007 0.000 0.217 342 A C 2.170 179.280 177.584 -0.791 0.000 1.191 342 A CA 1.510 53.193 52.037 -0.590 0.000 0.623 342 A CB -0.412 18.278 19.000 -0.517 0.000 0.826 342 A HN 0.129 nan 8.150 nan 0.000 0.444 343 M N -0.239 119.018 119.600 -0.571 0.000 2.108 343 M HA -0.130 4.354 4.480 0.007 0.000 0.261 343 M C 2.208 178.407 176.300 -0.168 0.000 1.066 343 M CA 2.180 57.262 55.300 -0.364 0.000 1.107 343 M CB -2.013 30.314 32.600 -0.455 0.000 1.356 343 M HN 0.488 nan 8.290 nan 0.000 0.406 344 T N -0.016 114.455 114.554 -0.139 0.000 2.746 344 T HA -0.116 4.238 4.350 0.007 0.000 0.267 344 T C 1.958 176.594 174.700 -0.107 0.000 1.039 344 T CA 1.112 63.174 62.100 -0.064 0.000 1.142 344 T CB -0.220 68.625 68.868 -0.039 0.000 0.866 344 T HN 0.380 nan 8.240 nan 0.000 0.444 345 R N 0.122 120.491 120.500 -0.219 0.000 2.105 345 R HA -0.089 4.255 4.340 0.007 0.000 0.239 345 R C 1.760 178.003 176.300 -0.096 0.000 1.135 345 R CA 1.239 57.217 56.100 -0.203 0.000 0.967 345 R CB -0.345 29.771 30.300 -0.307 0.000 0.861 345 R HN 0.436 nan 8.270 nan 0.000 0.442 346 Y N 0.124 120.358 120.300 -0.109 0.000 2.578 346 Y HA 0.082 4.636 4.550 0.006 0.000 0.297 346 Y C 0.883 176.721 175.900 -0.103 0.000 1.176 346 Y CA -0.314 57.705 58.100 -0.135 0.000 1.315 346 Y CB -0.321 38.081 38.460 -0.096 0.000 1.031 346 Y HN -0.038 nan 8.280 nan 0.000 0.524 347 S N -0.053 115.679 115.700 0.053 0.000 3.886 347 S HA -0.087 4.387 4.470 0.007 0.000 0.398 347 S C -0.036 174.584 174.600 0.032 0.000 0.931 347 S CA 0.467 58.687 58.200 0.033 0.000 1.217 347 S CB -1.403 61.801 63.200 0.006 0.000 0.874 347 S HN 0.723 nan 8.310 nan 0.000 0.521 348 A N 1.965 124.830 122.820 0.075 0.000 3.474 348 A HA 0.574 4.898 4.320 0.007 0.000 0.251 348 A C -2.420 175.305 177.584 0.236 0.000 1.062 348 A CA -0.626 51.498 52.037 0.146 0.000 0.945 348 A CB 0.942 20.069 19.000 0.211 0.000 1.296 348 A HN 0.435 nan 8.150 nan 0.000 0.592 349 P HA 0.380 nan 4.420 nan 0.000 0.276 349 P C -2.987 174.398 177.300 0.142 0.000 1.244 349 P CA -1.451 61.729 63.100 0.133 0.000 0.801 349 P CB 0.722 32.431 31.700 0.014 0.000 1.006 350 P HA 0.106 nan 4.420 nan 0.000 0.278 350 P C 0.677 177.924 177.300 -0.087 0.000 1.238 350 P CA 0.120 63.160 63.100 -0.099 0.000 0.794 350 P CB 0.929 32.590 31.700 -0.065 0.000 0.955 351 G N 2.726 111.453 108.800 -0.121 0.000 2.658 351 G HA2 -0.010 3.954 3.960 0.007 0.000 0.217 351 G HA3 -0.010 3.954 3.960 0.007 0.000 0.217 351 G C 0.018 174.877 174.900 -0.067 0.000 1.319 351 G CA 0.231 45.291 45.100 -0.067 0.000 0.885 351 G HN 0.466 nan 8.290 nan 0.000 0.553 352 D N 1.903 122.256 120.400 -0.077 0.000 2.256 352 D HA 0.314 4.958 4.640 0.007 0.000 0.250 352 D C -2.175 174.081 176.300 -0.074 0.000 1.093 352 D CA -0.982 52.984 54.000 -0.057 0.000 0.882 352 D CB 1.633 42.410 40.800 -0.037 0.000 1.185 352 D HN 0.064 nan 8.370 nan 0.000 0.437 353 P HA 0.125 nan 4.420 nan 0.000 0.268 353 P C -2.391 174.911 177.300 0.004 0.000 1.204 353 P CA -0.950 62.144 63.100 -0.010 0.000 0.768 353 P CB -0.165 31.537 31.700 0.004 0.000 0.842 354 P HA 0.164 nan 4.420 nan 0.000 0.272 354 P C -0.598 176.707 177.300 0.010 0.000 1.230 354 P CA 0.065 63.214 63.100 0.082 0.000 0.788 354 P CB 0.977 32.797 31.700 0.198 0.000 0.949 355 Q N 1.513 121.334 119.800 0.035 0.000 2.292 355 Q HA 0.356 4.700 4.340 0.007 0.000 0.270 355 Q C -2.481 173.522 176.000 0.004 0.000 1.024 355 Q CA -2.015 53.793 55.803 0.007 0.000 0.768 355 Q CB 2.498 31.251 28.738 0.025 0.000 1.250 355 Q HN 0.349 nan 8.270 nan 0.000 0.447 356 P HA 0.084 nan 4.420 nan 0.000 0.271 356 P C -0.815 176.369 177.300 -0.193 0.000 1.216 356 P CA 0.012 63.031 63.100 -0.134 0.000 0.771 356 P CB 0.914 32.532 31.700 -0.136 0.000 0.864 357 E N 2.199 122.234 120.200 -0.275 0.000 2.238 357 E HA 0.234 4.588 4.350 0.007 0.000 0.267 357 E C -0.567 175.840 176.600 -0.321 0.000 0.887 357 E CA -0.462 55.825 56.400 -0.187 0.000 0.769 357 E CB 1.429 31.113 29.700 -0.027 0.000 1.187 357 E HN 0.428 nan 8.360 nan 0.000 0.416 358 Y N 0.055 120.504 120.300 0.247 0.000 2.660 358 Y HA 0.210 4.764 4.550 0.007 0.000 0.254 358 Y C 0.088 176.230 175.900 0.403 0.000 1.176 358 Y CA -0.476 57.828 58.100 0.339 0.000 1.195 358 Y CB 0.937 39.498 38.460 0.168 0.000 1.190 358 Y HN 0.259 nan 8.280 nan 0.000 0.535 359 D N -0.002 120.552 120.400 0.257 0.000 2.602 359 D HA 0.121 4.765 4.640 0.007 0.000 0.245 359 D C 0.522 176.560 176.300 -0.436 0.000 1.325 359 D CA -0.396 53.592 54.000 -0.020 0.000 0.952 359 D CB 1.299 42.116 40.800 0.028 0.000 1.317 359 D HN 0.035 nan 8.370 nan 0.000 0.577 360 L N 4.070 124.649 121.223 -1.072 0.000 2.051 360 L HA -0.155 4.189 4.340 0.007 0.000 0.214 360 L C 1.675 178.225 176.870 -0.534 0.000 1.076 360 L CA 2.038 56.172 54.840 -1.176 0.000 0.758 360 L CB -0.389 40.822 42.059 -1.414 0.000 0.890 360 L HN 0.573 nan 8.230 nan 0.000 0.433 361 E N -0.732 119.252 120.200 -0.360 0.000 2.209 361 E HA -0.225 4.129 4.350 0.007 0.000 0.196 361 E C 2.077 178.590 176.600 -0.146 0.000 0.993 361 E CA 1.254 57.534 56.400 -0.200 0.000 0.819 361 E CB -0.299 29.329 29.700 -0.120 0.000 0.745 361 E HN 0.549 nan 8.360 nan 0.000 0.477 362 L N 0.863 122.001 121.223 -0.142 0.000 2.591 362 L HA 0.123 4.467 4.340 0.007 0.000 0.228 362 L C 0.870 177.693 176.870 -0.078 0.000 1.133 362 L CA -0.076 54.716 54.840 -0.081 0.000 0.880 362 L CB 0.074 42.108 42.059 -0.041 0.000 1.033 362 L HN 0.004 nan 8.230 nan 0.000 0.450 363 I N -0.245 120.251 120.570 -0.123 0.000 2.395 363 I HA 0.093 4.267 4.170 0.007 0.000 0.289 363 I C 0.175 176.250 176.117 -0.068 0.000 1.023 363 I CA 0.151 61.398 61.300 -0.088 0.000 1.350 363 I CB 1.313 39.243 38.000 -0.116 0.000 1.409 363 I HN -0.112 nan 8.210 nan 0.000 0.507 364 T N 5.029 119.563 114.554 -0.033 0.000 2.795 364 T HA 0.560 4.914 4.350 0.007 0.000 0.282 364 T C -0.367 174.328 174.700 -0.008 0.000 0.980 364 T CA -0.626 61.465 62.100 -0.014 0.000 1.012 364 T CB 1.042 69.911 68.868 0.001 0.000 0.936 364 T HN 0.757 nan 8.240 nan 0.000 0.457 365 S N 0.537 116.236 115.700 -0.002 0.000 2.535 365 S HA 0.364 4.838 4.470 0.007 0.000 0.272 365 S C -0.066 174.542 174.600 0.013 0.000 1.149 365 S CA -0.912 57.285 58.200 -0.006 0.000 0.888 365 S CB 0.364 63.544 63.200 -0.034 0.000 1.110 365 S HN 0.909 nan 8.310 nan 0.000 0.463 366 C N 2.080 121.385 119.300 0.009 0.000 3.989 366 C HA -0.156 4.308 4.460 0.007 0.000 0.297 366 C C 1.435 176.494 174.990 0.114 0.000 1.435 366 C CA 0.893 59.938 59.018 0.044 0.000 2.040 366 C CB -3.272 24.479 27.740 0.018 0.000 1.308 366 C HN 1.776 nan 8.230 nan 0.000 0.704 367 S N -1.724 114.035 115.700 0.099 0.000 3.380 367 S HA -0.191 4.283 4.470 0.007 0.000 0.300 367 S C 0.265 174.952 174.600 0.145 0.000 1.255 367 S CA 1.256 59.528 58.200 0.119 0.000 0.963 367 S CB -0.873 62.417 63.200 0.150 0.000 1.106 367 S HN 1.019 nan 8.310 nan 0.000 0.629 368 S N 1.746 117.528 115.700 0.136 0.000 2.599 368 S HA 0.747 5.221 4.470 0.007 0.000 0.287 368 S C -0.469 174.169 174.600 0.063 0.000 1.105 368 S CA -0.982 57.318 58.200 0.167 0.000 0.899 368 S CB 1.779 65.132 63.200 0.256 0.000 1.100 368 S HN 0.565 nan 8.310 nan 0.000 0.482 369 N N -0.454 118.269 118.700 0.037 0.000 2.284 369 N HA 0.447 5.191 4.740 0.007 0.000 0.289 369 N C -1.324 174.132 175.510 -0.091 0.000 1.179 369 N CA -0.598 52.427 53.050 -0.042 0.000 0.774 369 N CB 1.127 39.582 38.487 -0.053 0.000 1.548 369 N HN 0.322 nan 8.380 nan 0.000 0.473 370 V N 0.652 120.480 119.914 -0.143 0.000 2.637 370 V HA 0.298 4.422 4.120 0.007 0.000 0.296 370 V C 0.617 176.587 176.094 -0.206 0.000 1.046 370 V CA 0.208 62.399 62.300 -0.181 0.000 1.066 370 V CB 0.780 32.486 31.823 -0.194 0.000 0.968 370 V HN 0.876 nan 8.190 nan 0.000 0.483 371 S N 3.207 118.693 115.700 -0.356 0.000 2.806 371 S HA 0.788 5.262 4.470 0.007 0.000 0.306 371 S C -1.286 173.182 174.600 -0.221 0.000 1.167 371 S CA -0.484 57.544 58.200 -0.287 0.000 0.847 371 S CB 2.063 65.085 63.200 -0.297 0.000 1.216 371 S HN 0.675 nan 8.310 nan 0.000 0.532 372 V N 1.216 121.111 119.914 -0.031 0.000 2.709 372 V HA 0.936 5.060 4.120 0.007 0.000 0.308 372 V C -0.187 175.920 176.094 0.021 0.000 1.062 372 V CA 0.244 62.489 62.300 -0.093 0.000 0.901 372 V CB 0.972 32.594 31.823 -0.334 0.000 1.003 372 V HN 1.253 nan 8.190 nan 0.000 0.425 373 A N 4.671 127.404 122.820 -0.145 0.000 2.548 373 A HA 0.956 5.279 4.320 0.007 0.000 0.262 373 A C -1.399 175.814 177.584 -0.618 0.000 1.271 373 A CA -0.539 51.256 52.037 -0.403 0.000 0.839 373 A CB 1.427 19.938 19.000 -0.815 0.000 1.381 373 A HN 1.004 nan 8.150 nan 0.000 0.468 374 H N 0.096 118.834 119.070 -0.552 0.000 2.538 374 H HA 0.476 5.036 4.556 0.006 0.000 0.353 374 H C -0.728 174.311 175.328 -0.482 0.000 1.109 374 H CA -0.389 55.353 56.048 -0.510 0.000 1.192 374 H CB 1.294 30.701 29.762 -0.592 0.000 1.555 374 H HN 0.782 nan 8.280 nan 0.000 0.518 375 D N 1.061 121.375 120.400 -0.143 0.000 2.440 375 D HA 0.212 4.856 4.640 0.007 0.000 0.269 375 D C 1.296 177.671 176.300 0.124 0.000 1.249 375 D CA -0.316 53.669 54.000 -0.025 0.000 1.055 375 D CB 0.254 41.038 40.800 -0.027 0.000 1.104 375 D HN 0.486 nan 8.370 nan 0.000 0.561 376 A N -0.406 122.490 122.820 0.125 0.000 1.972 376 A HA -0.127 4.197 4.320 0.007 0.000 0.219 376 A C 2.058 179.711 177.584 0.115 0.000 1.169 376 A CA 2.303 54.420 52.037 0.134 0.000 0.635 376 A CB -1.112 17.933 19.000 0.076 0.000 0.810 376 A HN 0.623 nan 8.150 nan 0.000 0.446 377 S N -2.128 113.623 115.700 0.086 0.000 2.562 377 S HA 0.355 4.829 4.470 0.007 0.000 0.221 377 S C 1.436 176.085 174.600 0.080 0.000 0.975 377 S CA 1.153 59.392 58.200 0.066 0.000 0.918 377 S CB -0.200 63.025 63.200 0.043 0.000 0.772 377 S HN 1.918 nan 8.310 nan 0.000 0.531 378 G N 0.936 109.806 108.800 0.117 0.000 2.176 378 G HA2 -0.274 3.690 3.960 0.007 0.000 0.232 378 G HA3 -0.274 3.690 3.960 0.007 0.000 0.232 378 G C -0.021 174.958 174.900 0.132 0.000 0.986 378 G CA 0.130 45.302 45.100 0.120 0.000 0.643 378 G HN 0.734 nan 8.290 nan 0.000 0.522 379 K N 1.040 121.470 120.400 0.051 0.000 2.382 379 K HA 0.368 4.692 4.320 0.007 0.000 0.275 379 K C 0.873 177.381 176.600 -0.152 0.000 1.009 379 K CA -0.496 55.782 56.287 -0.016 0.000 0.970 379 K CB 0.234 32.716 32.500 -0.029 0.000 0.934 379 K HN 0.319 nan 8.250 nan 0.000 0.479 380 R N 2.075 122.418 120.500 -0.261 0.000 2.484 380 R HA 0.086 4.430 4.340 0.007 0.000 0.293 380 R C -0.780 175.261 176.300 -0.432 0.000 1.023 380 R CA -0.188 55.597 56.100 -0.525 0.000 1.037 380 R CB 0.597 30.613 30.300 -0.473 0.000 0.951 380 R HN 0.249 nan 8.270 nan 0.000 0.418 381 V N 5.266 124.895 119.914 -0.475 0.000 2.483 381 V HA 0.229 4.353 4.120 0.007 0.000 0.297 381 V C -0.824 175.096 176.094 -0.290 0.000 1.027 381 V CA -0.895 61.231 62.300 -0.289 0.000 0.855 381 V CB 1.201 32.917 31.823 -0.179 0.000 0.995 381 V HN 0.570 nan 8.190 nan 0.000 0.424 382 Y N 5.375 125.671 120.300 -0.007 0.000 2.309 382 Y HA 0.597 5.151 4.550 0.006 0.000 0.327 382 Y C 0.076 176.042 175.900 0.110 0.000 1.172 382 Y CA -0.116 57.987 58.100 0.004 0.000 1.280 382 Y CB 0.879 39.297 38.460 -0.070 0.000 1.234 382 Y HN 0.727 nan 8.280 nan 0.000 0.512 383 Y N -0.695 119.668 120.300 0.106 0.000 2.638 383 Y HA 0.731 5.285 4.550 0.006 0.000 0.335 383 Y C -2.178 173.788 175.900 0.110 0.000 1.155 383 Y CA -2.078 56.072 58.100 0.083 0.000 1.046 383 Y CB 0.745 39.233 38.460 0.046 0.000 1.303 383 Y HN 0.414 nan 8.280 nan 0.000 0.460 384 L N 2.404 123.688 121.223 0.103 0.000 2.309 384 L HA 0.755 5.099 4.340 0.007 0.000 0.282 384 L C 0.200 177.250 176.870 0.300 0.000 1.036 384 L CA -0.402 54.481 54.840 0.073 0.000 0.806 384 L CB 1.895 44.016 42.059 0.103 0.000 1.220 384 L HN 0.984 nan 8.230 nan 0.000 0.429 385 T N 2.367 117.069 114.554 0.246 0.000 2.778 385 T HA 0.811 5.165 4.350 0.007 0.000 0.293 385 T C -1.298 173.566 174.700 0.273 0.000 1.144 385 T CA -0.651 61.691 62.100 0.403 0.000 1.010 385 T CB 1.664 70.738 68.868 0.343 0.000 1.325 385 T HN 0.793 nan 8.240 nan 0.000 0.515 386 R N 0.443 121.030 120.500 0.144 0.000 2.747 386 R HA 0.465 4.809 4.340 0.007 0.000 0.272 386 R C -1.447 174.688 176.300 -0.276 0.000 1.032 386 R CA -1.015 55.043 56.100 -0.069 0.000 0.896 386 R CB 0.423 30.642 30.300 -0.135 0.000 1.253 386 R HN 0.540 nan 8.270 nan 0.000 0.461 387 D N 1.627 121.867 120.400 -0.265 0.000 2.450 387 D HA 0.052 4.696 4.640 0.007 0.000 0.247 387 D C -1.448 174.488 176.300 -0.607 0.000 1.162 387 D CA -1.186 52.606 54.000 -0.346 0.000 0.879 387 D CB 1.261 41.945 40.800 -0.193 0.000 1.163 387 D HN 0.318 nan 8.370 nan 0.000 0.472 388 P HA 0.052 nan 4.420 nan 0.000 0.257 388 P C 1.062 178.052 177.300 -0.517 0.000 1.281 388 P CA 0.033 62.475 63.100 -1.097 0.000 0.826 388 P CB 0.322 31.195 31.700 -1.377 0.000 1.237 389 T N -0.475 113.888 114.554 -0.318 0.000 2.652 389 T HA -0.136 4.218 4.350 0.007 0.000 0.267 389 T C 1.704 176.340 174.700 -0.106 0.000 1.039 389 T CA 2.330 64.337 62.100 -0.154 0.000 1.153 389 T CB -1.092 67.729 68.868 -0.079 0.000 0.863 389 T HN 0.198 nan 8.240 nan 0.000 0.428 390 T N 2.189 116.681 114.554 -0.104 0.000 2.701 390 T HA -0.040 4.314 4.350 0.007 0.000 0.263 390 T C -0.515 174.136 174.700 -0.081 0.000 1.040 390 T CA 1.115 63.176 62.100 -0.065 0.000 1.147 390 T CB -1.297 67.560 68.868 -0.019 0.000 0.865 390 T HN 0.315 nan 8.240 nan 0.000 0.426 391 P HA -0.059 nan 4.420 nan 0.000 0.217 391 P C 1.427 178.759 177.300 0.054 0.000 1.151 391 P CA 1.055 64.149 63.100 -0.010 0.000 0.849 391 P CB -0.181 31.483 31.700 -0.060 0.000 0.787 392 L N -1.836 119.375 121.223 -0.019 0.000 2.131 392 L HA -0.039 4.305 4.340 0.007 0.000 0.206 392 L C 2.462 179.370 176.870 0.063 0.000 1.087 392 L CA 1.107 55.964 54.840 0.027 0.000 0.767 392 L CB -1.022 41.012 42.059 -0.042 0.000 0.917 392 L HN -0.063 nan 8.230 nan 0.000 0.441 393 A N 0.499 123.344 122.820 0.043 0.000 1.883 393 A HA -0.215 4.109 4.320 0.007 0.000 0.217 393 A C 2.378 180.031 177.584 0.116 0.000 1.186 393 A CA 1.539 53.622 52.037 0.077 0.000 0.624 393 A CB -0.443 18.579 19.000 0.036 0.000 0.822 393 A HN 0.319 nan 8.150 nan 0.000 0.444 394 R N -0.647 119.894 120.500 0.068 0.000 2.092 394 R HA -0.021 4.323 4.340 0.007 0.000 0.231 394 R C 2.461 178.916 176.300 0.258 0.000 1.119 394 R CA 1.085 57.243 56.100 0.097 0.000 0.970 394 R CB -0.446 29.855 30.300 0.002 0.000 0.864 394 R HN 0.510 nan 8.270 nan 0.000 0.440 395 A N 1.411 124.410 122.820 0.298 0.000 1.933 395 A HA -0.093 4.231 4.320 0.007 0.000 0.218 395 A C 2.379 180.195 177.584 0.387 0.000 1.175 395 A CA 1.593 53.923 52.037 0.490 0.000 0.628 395 A CB -0.543 18.776 19.000 0.533 0.000 0.814 395 A HN 0.382 nan 8.150 nan 0.000 0.444 396 A N -1.246 121.713 122.820 0.232 0.000 1.902 396 A HA -0.198 4.126 4.320 0.007 0.000 0.217 396 A C 2.104 179.796 177.584 0.180 0.000 1.181 396 A CA 1.416 53.545 52.037 0.152 0.000 0.623 396 A CB -0.879 18.195 19.000 0.125 0.000 0.818 396 A HN 0.824 nan 8.150 nan 0.000 0.443 397 W N 0.946 122.288 121.300 0.070 0.000 2.358 397 W HA -0.144 4.525 4.660 0.014 0.000 0.303 397 W C 1.628 178.195 176.519 0.079 0.000 1.208 397 W CA 1.951 59.325 57.345 0.049 0.000 1.274 397 W CB -0.285 29.188 29.460 0.023 0.000 1.138 397 W HN 0.549 nan 8.180 nan 0.000 0.515 398 E N -0.927 119.530 120.200 0.428 0.000 2.427 398 E HA -0.103 4.251 4.350 0.007 0.000 0.196 398 E C 1.925 178.698 176.600 0.290 0.000 1.028 398 E CA 1.199 57.830 56.400 0.386 0.000 0.864 398 E CB -0.078 29.920 29.700 0.497 0.000 0.813 398 E HN 0.059 nan 8.360 nan 0.000 0.514 399 T N 0.291 114.992 114.554 0.244 0.000 2.867 399 T HA -0.084 4.270 4.350 0.007 0.000 0.268 399 T C 1.775 176.457 174.700 -0.031 0.000 1.057 399 T CA 1.265 63.430 62.100 0.109 0.000 1.136 399 T CB 0.064 69.016 68.868 0.141 0.000 0.874 399 T HN 0.227 nan 8.240 nan 0.000 0.466 400 A N 0.194 122.966 122.820 -0.080 0.000 2.229 400 A HA 0.325 4.649 4.320 0.007 0.000 0.211 400 A C 0.937 178.410 177.584 -0.186 0.000 1.193 400 A CA -0.053 51.887 52.037 -0.161 0.000 0.879 400 A CB 0.493 19.357 19.000 -0.227 0.000 0.911 400 A HN 0.119 nan 8.150 nan 0.000 0.492 401 R N 0.333 120.746 120.500 -0.146 0.000 2.628 401 R HA 0.377 4.721 4.340 0.007 0.000 0.288 401 R C -1.631 174.653 176.300 -0.026 0.000 0.980 401 R CA -0.548 55.511 56.100 -0.067 0.000 0.891 401 R CB 0.940 31.270 30.300 0.050 0.000 1.188 401 R HN 0.469 nan 8.270 nan 0.000 0.450 402 H N 0.695 119.845 119.070 0.134 0.000 2.803 402 H HA 0.167 4.722 4.556 -0.002 0.000 0.330 402 H C 0.613 176.021 175.328 0.135 0.000 1.057 402 H CA 0.594 56.724 56.048 0.137 0.000 1.458 402 H CB 0.834 30.647 29.762 0.086 0.000 1.470 402 H HN 0.542 nan 8.280 nan 0.000 0.560 403 T N 0.125 114.818 114.554 0.232 0.000 2.924 403 T HA 0.266 4.620 4.350 0.007 0.000 0.291 403 T C -1.820 172.920 174.700 0.066 0.000 1.045 403 T CA -2.201 59.984 62.100 0.141 0.000 1.015 403 T CB 1.765 70.707 68.868 0.123 0.000 1.103 403 T HN 0.255 nan 8.240 nan 0.000 0.496 404 P HA 0.122 nan 4.420 nan 0.000 0.218 404 P C 0.112 177.391 177.300 -0.036 0.000 1.149 404 P CA 0.224 63.304 63.100 -0.034 0.000 0.817 404 P CB 0.177 31.851 31.700 -0.045 0.000 0.785 405 V N 1.546 121.437 119.914 -0.037 0.000 2.378 405 V HA 0.228 4.352 4.120 0.007 0.000 0.288 405 V C -0.473 175.575 176.094 -0.076 0.000 1.016 405 V CA -0.863 61.400 62.300 -0.063 0.000 0.840 405 V CB 1.175 32.959 31.823 -0.064 0.000 0.994 405 V HN -0.013 nan 8.190 nan 0.000 0.431 406 N N 4.287 122.893 118.700 -0.157 0.000 2.605 406 N HA 0.030 4.774 4.740 0.007 0.000 0.258 406 N C 1.409 176.673 175.510 -0.410 0.000 1.156 406 N CA 0.444 53.310 53.050 -0.307 0.000 1.008 406 N CB 1.437 39.589 38.487 -0.558 0.000 1.354 406 N HN 0.833 nan 8.380 nan 0.000 0.509 407 S N 2.000 117.596 115.700 -0.173 0.000 2.399 407 S HA -0.126 4.348 4.470 0.007 0.000 0.231 407 S C 1.871 176.420 174.600 -0.086 0.000 1.022 407 S CA 0.241 58.383 58.200 -0.097 0.000 0.983 407 S CB -0.419 62.772 63.200 -0.015 0.000 0.803 407 S HN 0.780 nan 8.310 nan 0.000 0.480 408 W N 1.316 122.539 121.300 -0.129 0.000 2.338 408 W HA -0.079 4.584 4.660 0.005 0.000 0.304 408 W C 1.721 178.148 176.519 -0.153 0.000 1.212 408 W CA 0.623 57.839 57.345 -0.215 0.000 1.264 408 W CB -1.075 27.894 29.460 -0.817 0.000 1.142 408 W HN 0.380 nan 8.180 nan 0.000 0.512 409 L N 2.884 123.471 121.223 -1.060 0.000 2.072 409 L HA 0.160 4.504 4.340 0.007 0.000 0.205 409 L C 2.715 179.408 176.870 -0.295 0.000 1.079 409 L CA 2.792 57.105 54.840 -0.878 0.000 0.752 409 L CB -1.417 39.865 42.059 -1.295 0.000 0.906 409 L HN 0.060 nan 8.230 nan 0.000 0.436 410 G N -0.466 108.186 108.800 -0.247 0.000 2.469 410 G HA2 -0.334 3.630 3.960 0.007 0.000 0.219 410 G HA3 -0.334 3.630 3.960 0.007 0.000 0.219 410 G C 1.481 176.409 174.900 0.046 0.000 1.150 410 G CA 0.925 45.976 45.100 -0.081 0.000 0.763 410 G HN 0.456 nan 8.290 nan 0.000 0.561 411 N N 0.419 119.197 118.700 0.131 0.000 2.188 411 N HA 0.012 4.756 4.740 0.007 0.000 0.184 411 N C 2.251 177.904 175.510 0.240 0.000 1.018 411 N CA 0.580 53.827 53.050 0.328 0.000 0.858 411 N CB -0.127 38.617 38.487 0.429 0.000 0.989 411 N HN 0.347 nan 8.380 nan 0.000 0.426 412 I N 0.776 121.447 120.570 0.169 0.000 2.252 412 I HA -0.191 3.983 4.170 0.007 0.000 0.245 412 I C 1.986 178.155 176.117 0.087 0.000 1.102 412 I CA 0.730 62.111 61.300 0.135 0.000 1.385 412 I CB -0.103 38.051 38.000 0.256 0.000 1.064 412 I HN 0.025 nan 8.210 nan 0.000 0.414 413 I N 0.081 120.708 120.570 0.096 0.000 2.113 413 I HA -0.315 3.859 4.170 0.007 0.000 0.238 413 I C 2.479 178.702 176.117 0.176 0.000 1.070 413 I CA 1.412 62.789 61.300 0.128 0.000 1.332 413 I CB -0.230 37.844 38.000 0.123 0.000 1.044 413 I HN 0.201 nan 8.210 nan 0.000 0.402 414 M N -0.860 118.786 119.600 0.077 0.000 2.349 414 M HA -0.083 4.401 4.480 0.007 0.000 0.266 414 M C 1.011 177.208 176.300 -0.172 0.000 1.076 414 M CA 1.546 56.820 55.300 -0.044 0.000 1.126 414 M CB -0.653 31.815 32.600 -0.221 0.000 1.392 414 M HN 0.200 nan 8.290 nan 0.000 0.440 415 Y N -0.420 119.894 120.300 0.024 0.000 2.751 415 Y HA 0.472 5.025 4.550 0.006 0.000 0.289 415 Y C 1.823 177.491 175.900 -0.385 0.000 1.110 415 Y CA -0.305 57.701 58.100 -0.156 0.000 1.251 415 Y CB -0.945 37.341 38.460 -0.290 0.000 1.178 415 Y HN 0.157 nan 8.280 nan 0.000 0.540 416 A N 1.321 123.954 122.820 -0.312 0.000 1.927 416 A HA -0.193 4.131 4.320 0.007 0.000 0.220 416 A C -0.343 176.959 177.584 -0.469 0.000 1.185 416 A CA 1.814 53.601 52.037 -0.416 0.000 0.639 416 A CB -1.450 17.245 19.000 -0.508 0.000 0.820 416 A HN 0.282 nan 8.150 nan 0.000 0.451 417 P HA 0.046 nan 4.420 nan 0.000 0.241 417 P C 0.581 177.644 177.300 -0.395 0.000 1.191 417 P CA 1.121 63.968 63.100 -0.423 0.000 0.771 417 P CB -0.635 30.845 31.700 -0.366 0.000 0.929 418 T N -2.594 111.733 114.554 -0.380 0.000 2.899 418 T HA 0.151 4.505 4.350 0.007 0.000 0.295 418 T C 1.147 175.449 174.700 -0.663 0.000 1.033 418 T CA -0.676 61.161 62.100 -0.438 0.000 1.084 418 T CB 0.668 69.133 68.868 -0.672 0.000 0.979 418 T HN -0.195 nan 8.240 nan 0.000 0.532 419 L N 1.827 122.556 121.223 -0.824 0.000 2.012 419 L HA 0.006 4.350 4.340 0.007 0.000 0.210 419 L C 2.393 178.954 176.870 -0.515 0.000 1.073 419 L CA 1.773 56.079 54.840 -0.890 0.000 0.748 419 L CB -0.931 40.573 42.059 -0.925 0.000 0.891 419 L HN 0.926 nan 8.230 nan 0.000 0.431 420 W N -1.078 120.011 121.300 -0.352 0.000 2.453 420 W HA 0.127 4.790 4.660 0.005 0.000 0.289 420 W C 1.996 178.379 176.519 -0.226 0.000 1.215 420 W CA 0.733 57.910 57.345 -0.280 0.000 1.297 420 W CB -1.347 27.981 29.460 -0.220 0.000 1.113 420 W HN 0.294 nan 8.180 nan 0.000 0.551 421 A N 1.930 124.305 122.820 -0.742 0.000 1.898 421 A HA -0.117 4.207 4.320 0.007 0.000 0.216 421 A C 2.254 179.689 177.584 -0.248 0.000 1.181 421 A CA 1.692 53.434 52.037 -0.493 0.000 0.620 421 A CB -0.758 17.795 19.000 -0.746 0.000 0.819 421 A HN 0.282 nan 8.150 nan 0.000 0.442 422 R N -1.016 119.259 120.500 -0.375 0.000 2.066 422 R HA 0.031 4.375 4.340 0.007 0.000 0.232 422 R C 2.269 178.412 176.300 -0.263 0.000 1.131 422 R CA 1.734 57.634 56.100 -0.333 0.000 0.955 422 R CB -0.338 29.616 30.300 -0.577 0.000 0.851 422 R HN 0.503 nan 8.270 nan 0.000 0.432 423 M N -0.320 118.996 119.600 -0.473 0.000 2.236 423 M HA -0.021 4.463 4.480 0.007 0.000 0.266 423 M C 1.898 178.156 176.300 -0.070 0.000 1.070 423 M CA 1.475 56.586 55.300 -0.314 0.000 1.137 423 M CB 0.110 32.462 32.600 -0.414 0.000 1.378 423 M HN 0.128 nan 8.290 nan 0.000 0.426 424 I N -0.763 119.610 120.570 -0.328 0.000 2.962 424 I HA -0.096 4.078 4.170 0.007 0.000 0.246 424 I C 2.082 178.023 176.117 -0.293 0.000 1.091 424 I CA 0.339 61.169 61.300 -0.784 0.000 1.469 424 I CB -0.274 37.208 38.000 -0.863 0.000 1.324 424 I HN 0.118 nan 8.210 nan 0.000 0.461 425 L N 0.292 121.528 121.223 0.022 0.000 2.017 425 L HA -0.196 4.148 4.340 0.007 0.000 0.208 425 L C 2.687 179.846 176.870 0.482 0.000 1.073 425 L CA 1.651 56.696 54.840 0.342 0.000 0.745 425 L CB -0.472 41.834 42.059 0.411 0.000 0.894 425 L HN 0.282 nan 8.230 nan 0.000 0.432 426 M N -0.783 119.072 119.600 0.426 0.000 2.067 426 M HA -0.185 4.299 4.480 0.007 0.000 0.260 426 M C 2.365 179.161 176.300 0.827 0.000 1.069 426 M CA 2.132 57.806 55.300 0.623 0.000 1.117 426 M CB -0.677 32.113 32.600 0.316 0.000 1.334 426 M HN 0.250 nan 8.290 nan 0.000 0.407 427 T N -1.152 113.859 114.554 0.762 0.000 2.635 427 T HA -0.257 4.097 4.350 0.007 0.000 0.267 427 T C 1.657 176.649 174.700 0.487 0.000 1.040 427 T CA 2.097 64.610 62.100 0.689 0.000 1.156 427 T CB -0.636 68.676 68.868 0.739 0.000 0.863 427 T HN 0.454 nan 8.240 nan 0.000 0.430 428 H N 0.442 119.679 119.070 0.280 0.000 2.270 428 H HA -0.033 4.527 4.556 0.006 0.000 0.299 428 H C 1.857 177.055 175.328 -0.217 0.000 1.077 428 H CA 1.670 57.737 56.048 0.032 0.000 1.294 428 H CB -0.588 29.039 29.762 -0.225 0.000 1.371 428 H HN 0.356 nan 8.280 nan 0.000 0.491 429 F N -1.029 118.860 119.950 -0.102 0.000 2.206 429 F HA -0.036 4.493 4.527 0.004 0.000 0.298 429 F C 2.130 177.736 175.800 -0.324 0.000 1.090 429 F CA 0.697 58.396 58.000 -0.502 0.000 1.323 429 F CB -0.621 37.716 39.000 -1.104 0.000 1.028 429 F HN 0.143 nan 8.300 nan 0.000 0.492 430 F N -0.527 119.504 119.950 0.135 0.000 2.186 430 F HA -0.196 4.336 4.527 0.009 0.000 0.299 430 F C 2.760 178.580 175.800 0.034 0.000 1.090 430 F CA 1.530 59.622 58.000 0.155 0.000 1.307 430 F CB -0.959 38.230 39.000 0.316 0.000 1.019 430 F HN -0.100 nan 8.300 nan 0.000 0.489 431 S N 0.549 116.331 115.700 0.137 0.000 2.365 431 S HA -0.219 4.255 4.470 0.007 0.000 0.225 431 S C 2.121 176.681 174.600 -0.068 0.000 1.039 431 S CA 1.726 59.930 58.200 0.008 0.000 1.033 431 S CB -0.511 62.677 63.200 -0.020 0.000 0.887 431 S HN 0.330 nan 8.310 nan 0.000 0.447 432 I N 1.284 121.745 120.570 -0.183 0.000 2.202 432 I HA -0.172 4.002 4.170 0.007 0.000 0.242 432 I C 2.260 178.330 176.117 -0.078 0.000 1.091 432 I CA 1.106 62.295 61.300 -0.185 0.000 1.368 432 I CB -0.414 37.398 38.000 -0.313 0.000 1.058 432 I HN 0.317 nan 8.210 nan 0.000 0.410 433 L N 0.175 121.357 121.223 -0.068 0.000 2.079 433 L HA -0.247 4.097 4.340 0.007 0.000 0.210 433 L C 2.583 179.471 176.870 0.030 0.000 1.081 433 L CA 1.417 56.248 54.840 -0.016 0.000 0.752 433 L CB -0.640 41.376 42.059 -0.072 0.000 0.896 433 L HN 0.296 nan 8.230 nan 0.000 0.433 434 L N -0.227 121.026 121.223 0.050 0.000 2.017 434 L HA -0.186 4.158 4.340 0.007 0.000 0.208 434 L C 2.892 179.779 176.870 0.029 0.000 1.073 434 L CA 1.366 56.243 54.840 0.061 0.000 0.745 434 L CB -0.628 41.471 42.059 0.065 0.000 0.894 434 L HN 0.216 nan 8.230 nan 0.000 0.432 435 A N -1.027 121.797 122.820 0.007 0.000 1.933 435 A HA -0.200 4.124 4.320 0.007 0.000 0.218 435 A C 2.062 179.651 177.584 0.007 0.000 1.175 435 A CA 1.377 53.413 52.037 -0.003 0.000 0.628 435 A CB -0.274 18.712 19.000 -0.023 0.000 0.814 435 A HN 0.437 nan 8.150 nan 0.000 0.444 436 Q N -0.773 119.035 119.800 0.013 0.000 2.360 436 Q HA 0.092 4.436 4.340 0.007 0.000 0.202 436 Q C -0.461 175.560 176.000 0.035 0.000 0.915 436 Q CA 0.360 56.179 55.803 0.027 0.000 0.943 436 Q CB 0.039 28.802 28.738 0.042 0.000 1.064 436 Q HN 0.774 nan 8.270 nan 0.000 0.511 437 E N 0.550 120.771 120.200 0.036 0.000 2.360 437 E HA -0.249 4.105 4.350 0.007 0.000 0.238 437 E C -0.324 176.305 176.600 0.049 0.000 1.186 437 E CA 0.301 56.726 56.400 0.042 0.000 0.719 437 E CB -1.112 28.609 29.700 0.034 0.000 1.236 437 E HN 0.446 nan 8.360 nan 0.000 0.386 438 Q N -0.252 119.582 119.800 0.056 0.000 2.165 438 Q HA 0.127 4.471 4.340 0.007 0.000 0.245 438 Q C 1.180 177.223 176.000 0.072 0.000 0.841 438 Q CA -0.513 55.328 55.803 0.064 0.000 1.078 438 Q CB 0.490 29.273 28.738 0.076 0.000 1.169 438 Q HN 0.151 nan 8.270 nan 0.000 0.475 439 L N 0.615 121.885 121.223 0.078 0.000 2.046 439 L HA -0.146 4.198 4.340 0.007 0.000 0.208 439 L C 1.595 178.525 176.870 0.100 0.000 1.077 439 L CA 1.940 56.840 54.840 0.100 0.000 0.747 439 L CB -0.315 41.832 42.059 0.147 0.000 0.896 439 L HN 0.314 nan 8.230 nan 0.000 0.432 440 E N -0.908 119.343 120.200 0.085 0.000 2.481 440 E HA -0.070 4.284 4.350 0.007 0.000 0.195 440 E C 0.713 177.355 176.600 0.069 0.000 1.047 440 E CA -0.059 56.387 56.400 0.076 0.000 0.867 440 E CB 0.154 29.892 29.700 0.063 0.000 0.858 440 E HN 0.226 nan 8.360 nan 0.000 0.513 441 K N 1.769 122.211 120.400 0.070 0.000 2.349 441 K HA 0.270 4.594 4.320 0.007 0.000 0.288 441 K C -0.564 176.079 176.600 0.073 0.000 1.058 441 K CA -0.342 55.985 56.287 0.065 0.000 0.953 441 K CB 0.689 33.226 32.500 0.061 0.000 0.997 441 K HN -0.078 nan 8.250 nan 0.000 0.477 442 A N 5.642 128.502 122.820 0.068 0.000 2.492 442 A HA 0.258 4.582 4.320 0.007 0.000 0.254 442 A C -0.444 177.178 177.584 0.064 0.000 1.091 442 A CA -0.179 51.901 52.037 0.070 0.000 0.768 442 A CB -0.014 19.034 19.000 0.079 0.000 1.028 442 A HN 0.769 nan 8.150 nan 0.000 0.498 443 L N 2.429 123.678 121.223 0.044 0.000 2.346 443 L HA 0.376 4.720 4.340 0.007 0.000 0.274 443 L C -0.684 176.182 176.870 -0.007 0.000 1.007 443 L CA -1.062 53.786 54.840 0.014 0.000 0.818 443 L CB 1.838 43.882 42.059 -0.027 0.000 1.284 443 L HN 0.575 nan 8.230 nan 0.000 0.424 444 D N 1.501 121.901 120.400 -0.000 0.000 2.304 444 D HA 0.382 5.026 4.640 0.007 0.000 0.250 444 D C -0.344 175.912 176.300 -0.074 0.000 1.107 444 D CA -0.043 53.962 54.000 0.008 0.000 0.885 444 D CB 1.476 42.300 40.800 0.041 0.000 1.192 444 D HN 0.581 nan 8.370 nan 0.000 0.436 445 C N 0.578 119.840 119.300 -0.064 0.000 3.154 445 C HA 0.640 5.104 4.460 0.007 0.000 0.312 445 C C -0.804 174.164 174.990 -0.037 0.000 1.349 445 C CA -0.878 58.078 59.018 -0.104 0.000 1.518 445 C CB 1.473 29.103 27.740 -0.183 0.000 1.934 445 C HN 0.501 nan 8.230 nan 0.000 0.462 446 Q N 1.012 120.787 119.800 -0.041 0.000 2.348 446 Q HA 0.672 5.016 4.340 0.007 0.000 0.265 446 Q C -1.216 174.792 176.000 0.012 0.000 0.998 446 Q CA -0.129 55.673 55.803 -0.002 0.000 0.831 446 Q CB 1.724 30.457 28.738 -0.008 0.000 1.251 446 Q HN 0.727 nan 8.270 nan 0.000 0.456 447 I N 3.009 123.607 120.570 0.047 0.000 2.389 447 I HA 0.187 4.361 4.170 0.007 0.000 0.288 447 I C -0.767 175.423 176.117 0.121 0.000 0.999 447 I CA -0.810 60.463 61.300 -0.045 0.000 1.129 447 I CB 1.027 38.799 38.000 -0.379 0.000 1.288 447 I HN 0.648 nan 8.210 nan 0.000 0.444 448 Y N 5.019 125.388 120.300 0.115 0.000 3.491 448 Y HA -0.261 4.293 4.550 0.007 0.000 0.215 448 Y C 1.510 177.352 175.900 -0.097 0.000 1.219 448 Y CA 1.004 59.120 58.100 0.026 0.000 1.485 448 Y CB -2.080 36.419 38.460 0.065 0.000 1.450 448 Y HN 0.985 nan 8.280 nan 0.000 0.603 449 G N -2.112 106.766 108.800 0.130 0.000 2.234 449 G HA2 -0.025 3.939 3.960 0.007 0.000 0.260 449 G HA3 -0.025 3.939 3.960 0.007 0.000 0.260 449 G C 0.448 175.375 174.900 0.044 0.000 0.987 449 G CA 0.245 45.382 45.100 0.062 0.000 0.625 449 G HN 1.565 nan 8.290 nan 0.000 0.532 450 A N -0.623 122.227 122.820 0.051 0.000 2.304 450 A HA 0.640 4.964 4.320 0.007 0.000 0.301 450 A C 0.649 178.054 177.584 -0.298 0.000 1.132 450 A CA 0.386 52.325 52.037 -0.163 0.000 0.819 450 A CB 1.015 19.880 19.000 -0.225 0.000 1.094 450 A HN 1.472 nan 8.150 nan 0.000 0.492 451 C N 2.705 121.772 119.300 -0.389 0.000 2.347 451 C HA 0.699 5.163 4.460 0.007 0.000 0.353 451 C C -0.984 173.671 174.990 -0.558 0.000 1.273 451 C CA -0.389 58.466 59.018 -0.271 0.000 1.861 451 C CB -1.632 26.086 27.740 -0.036 0.000 2.420 451 C HN 0.636 nan 8.230 nan 0.000 0.542 452 Y N 3.261 123.418 120.300 -0.239 0.000 2.409 452 Y HA 0.434 4.988 4.550 0.006 0.000 0.343 452 Y C 0.435 176.239 175.900 -0.160 0.000 0.973 452 Y CA -0.296 57.620 58.100 -0.306 0.000 1.064 452 Y CB 1.799 40.031 38.460 -0.379 0.000 1.207 452 Y HN 0.597 nan 8.280 nan 0.000 0.452 453 S N 4.441 120.147 115.700 0.009 0.000 2.422 453 S HA 0.694 5.168 4.470 0.007 0.000 0.298 453 S C -0.919 173.737 174.600 0.093 0.000 1.118 453 S CA -0.301 57.954 58.200 0.093 0.000 1.083 453 S CB -0.316 62.987 63.200 0.171 0.000 0.971 453 S HN 0.567 nan 8.310 nan 0.000 0.478 454 I N 3.915 124.529 120.570 0.073 0.000 2.533 454 I HA 0.338 4.512 4.170 0.007 0.000 0.290 454 I C -0.241 175.913 176.117 0.062 0.000 1.056 454 I CA -0.584 60.764 61.300 0.079 0.000 1.057 454 I CB 2.224 40.268 38.000 0.074 0.000 1.240 454 I HN 0.583 nan 8.210 nan 0.000 0.423 455 E N 7.325 127.570 120.200 0.076 0.000 2.194 455 E HA 0.161 4.515 4.350 0.007 0.000 0.284 455 E C -1.707 174.956 176.600 0.105 0.000 1.035 455 E CA -1.572 54.877 56.400 0.083 0.000 0.836 455 E CB 1.089 30.837 29.700 0.080 0.000 1.070 455 E HN 0.312 nan 8.360 nan 0.000 0.401 456 P HA -0.215 nan 4.420 nan 0.000 0.217 456 P C 1.004 178.473 177.300 0.281 0.000 1.148 456 P CA 1.189 64.385 63.100 0.160 0.000 0.834 456 P CB 0.202 31.925 31.700 0.038 0.000 0.783 457 L N -0.837 120.521 121.223 0.224 0.000 2.265 457 L HA -0.139 4.205 4.340 0.007 0.000 0.215 457 L C 1.354 178.319 176.870 0.157 0.000 1.117 457 L CA 1.252 56.227 54.840 0.225 0.000 0.782 457 L CB -0.741 41.412 42.059 0.157 0.000 0.914 457 L HN -0.026 nan 8.230 nan 0.000 0.441 458 D N -0.294 120.180 120.400 0.124 0.000 2.349 458 D HA -0.005 4.639 4.640 0.007 0.000 0.224 458 D C 2.232 178.577 176.300 0.075 0.000 1.029 458 D CA 0.320 54.361 54.000 0.068 0.000 0.879 458 D CB 0.245 41.070 40.800 0.041 0.000 0.906 458 D HN 0.290 nan 8.370 nan 0.000 0.528 459 L N 0.915 122.231 121.223 0.156 0.000 2.012 459 L HA -0.154 4.190 4.340 0.007 0.000 0.210 459 L C -0.431 176.530 176.870 0.152 0.000 1.073 459 L CA 1.525 56.474 54.840 0.182 0.000 0.748 459 L CB -1.431 40.822 42.059 0.325 0.000 0.891 459 L HN 0.047 nan 8.230 nan 0.000 0.431 460 P HA -0.210 nan 4.420 nan 0.000 0.215 460 P C 1.369 178.703 177.300 0.057 0.000 1.157 460 P CA 1.363 64.498 63.100 0.058 0.000 0.874 460 P CB 0.045 31.608 31.700 -0.229 0.000 0.790 461 Q N -0.787 118.985 119.800 -0.046 0.000 2.050 461 Q HA -0.112 4.232 4.340 0.007 0.000 0.202 461 Q C 2.235 178.191 176.000 -0.075 0.000 0.980 461 Q CA 1.329 57.087 55.803 -0.074 0.000 0.840 461 Q CB -1.037 27.640 28.738 -0.102 0.000 0.898 461 Q HN 0.236 nan 8.270 nan 0.000 0.424 462 I N 0.223 120.737 120.570 -0.094 0.000 2.118 462 I HA -0.325 3.849 4.170 0.007 0.000 0.241 462 I C 2.093 178.171 176.117 -0.065 0.000 1.070 462 I CA 1.352 62.543 61.300 -0.182 0.000 1.327 462 I CB -0.369 37.544 38.000 -0.144 0.000 1.034 462 I HN 0.206 nan 8.210 nan 0.000 0.405 463 I N 0.399 121.008 120.570 0.065 0.000 2.179 463 I HA -0.316 3.858 4.170 0.007 0.000 0.242 463 I C 2.667 178.816 176.117 0.053 0.000 1.088 463 I CA 1.595 62.962 61.300 0.112 0.000 1.357 463 I CB -0.441 37.607 38.000 0.079 0.000 1.051 463 I HN 0.313 nan 8.210 nan 0.000 0.409 464 E N 1.295 121.542 120.200 0.077 0.000 2.085 464 E HA -0.254 4.100 4.350 0.007 0.000 0.194 464 E C 2.378 178.980 176.600 0.003 0.000 0.994 464 E CA 1.249 57.687 56.400 0.064 0.000 0.801 464 E CB 0.049 29.834 29.700 0.141 0.000 0.743 464 E HN 0.387 nan 8.360 nan 0.000 0.453 465 R N -0.028 120.446 120.500 -0.042 0.000 2.081 465 R HA -0.084 4.260 4.340 0.007 0.000 0.235 465 R C 2.521 178.779 176.300 -0.070 0.000 1.131 465 R CA 1.414 57.464 56.100 -0.084 0.000 0.960 465 R CB -0.195 29.997 30.300 -0.181 0.000 0.856 465 R HN 0.303 nan 8.270 nan 0.000 0.436 466 L N -0.947 120.230 121.223 -0.078 0.000 2.270 466 L HA -0.023 4.321 4.340 0.007 0.000 0.210 466 L C 1.628 178.254 176.870 -0.407 0.000 1.104 466 L CA 0.893 55.631 54.840 -0.171 0.000 0.804 466 L CB -0.216 41.745 42.059 -0.162 0.000 0.937 466 L HN 0.330 nan 8.230 nan 0.000 0.450 467 H N -0.842 118.183 119.070 -0.074 0.000 3.457 467 H HA 0.290 4.850 4.556 0.006 0.000 0.255 467 H C 1.006 176.273 175.328 -0.102 0.000 1.082 467 H CA 0.717 56.704 56.048 -0.102 0.000 1.189 467 H CB 1.296 30.959 29.762 -0.164 0.000 1.511 467 H HN 0.260 nan 8.280 nan 0.000 0.527 468 G N 1.157 109.966 108.800 0.014 0.000 2.795 468 G HA2 -0.246 3.718 3.960 0.007 0.000 0.664 468 G HA3 -0.246 3.718 3.960 0.007 0.000 0.664 468 G C 0.612 175.491 174.900 -0.035 0.000 1.381 468 G CA -0.104 44.998 45.100 0.003 0.000 0.853 468 G HN 0.210 nan 8.290 nan 0.000 0.545 469 L N 1.026 122.282 121.223 0.055 0.000 2.275 469 L HA -0.050 4.294 4.340 0.007 0.000 0.215 469 L C 3.181 180.093 176.870 0.069 0.000 1.119 469 L CA 2.057 57.000 54.840 0.172 0.000 0.790 469 L CB -0.380 41.832 42.059 0.254 0.000 0.919 469 L HN 0.915 nan 8.230 nan 0.000 0.443 470 S N -0.144 115.551 115.700 -0.008 0.000 2.440 470 S HA -0.199 4.275 4.470 0.007 0.000 0.238 470 S C 2.128 176.648 174.600 -0.134 0.000 1.010 470 S CA 0.830 59.008 58.200 -0.036 0.000 0.972 470 S CB -0.421 62.752 63.200 -0.043 0.000 0.774 470 S HN 0.375 nan 8.310 nan 0.000 0.501 471 A N 0.895 123.538 122.820 -0.294 0.000 2.024 471 A HA 0.086 4.410 4.320 0.007 0.000 0.220 471 A C 1.560 178.898 177.584 -0.411 0.000 1.164 471 A CA 1.216 52.973 52.037 -0.467 0.000 0.643 471 A CB -0.885 17.697 19.000 -0.695 0.000 0.806 471 A HN 0.606 nan 8.150 nan 0.000 0.451 472 F N -0.668 119.290 119.950 0.014 0.000 2.765 472 F HA 0.199 4.729 4.527 0.006 0.000 0.302 472 F C 1.706 177.546 175.800 0.066 0.000 1.111 472 F CA 0.575 58.610 58.000 0.058 0.000 1.359 472 F CB 0.143 39.211 39.000 0.114 0.000 1.097 472 F HN 0.086 nan 8.300 nan 0.000 0.577 473 S N -0.780 115.015 115.700 0.159 0.000 2.787 473 S HA 0.301 4.775 4.470 0.007 0.000 0.255 473 S C 0.481 175.148 174.600 0.113 0.000 1.051 473 S CA -0.305 57.981 58.200 0.144 0.000 1.124 473 S CB 0.444 63.718 63.200 0.124 0.000 1.104 473 S HN -0.016 nan 8.310 nan 0.000 0.623 474 L N 3.375 124.582 121.223 -0.026 0.000 2.483 474 L HA 0.317 4.661 4.340 0.007 0.000 0.276 474 L C 0.472 177.241 176.870 -0.170 0.000 1.213 474 L CA 0.440 55.146 54.840 -0.223 0.000 0.843 474 L CB 0.065 41.833 42.059 -0.484 0.000 1.107 474 L HN 0.548 nan 8.230 nan 0.000 0.487 475 H N -1.854 116.976 119.070 -0.401 0.000 2.887 475 H HA 0.271 4.831 4.556 0.006 0.000 0.290 475 H C -0.409 174.781 175.328 -0.230 0.000 1.429 475 H CA -0.677 55.217 56.048 -0.258 0.000 1.137 475 H CB 0.683 30.421 29.762 -0.040 0.000 1.824 475 H HN 0.400 nan 8.280 nan 0.000 0.520 476 S N -0.525 115.181 115.700 0.011 0.000 3.405 476 S HA -0.253 4.221 4.470 0.007 0.000 0.373 476 S C -0.466 174.135 174.600 0.002 0.000 0.939 476 S CA 0.663 58.869 58.200 0.011 0.000 1.295 476 S CB -2.505 60.600 63.200 -0.160 0.000 0.919 476 S HN 0.515 nan 8.310 nan 0.000 0.535 477 Y N 1.744 122.082 120.300 0.063 0.000 2.385 477 Y HA 0.268 4.822 4.550 0.007 0.000 0.346 477 Y C 1.467 177.424 175.900 0.095 0.000 1.270 477 Y CA 0.482 58.628 58.100 0.076 0.000 1.472 477 Y CB 0.399 38.894 38.460 0.058 0.000 1.354 477 Y HN 0.585 nan 8.280 nan 0.000 0.611 478 S N 1.551 117.418 115.700 0.279 0.000 2.576 478 S HA 0.127 4.601 4.470 0.007 0.000 0.276 478 S C -1.987 172.701 174.600 0.147 0.000 1.339 478 S CA -1.148 57.154 58.200 0.170 0.000 1.039 478 S CB 1.209 64.487 63.200 0.130 0.000 0.902 478 S HN 0.426 nan 8.310 nan 0.000 0.516 479 P HA -0.049 nan 4.420 nan 0.000 0.216 479 P C 1.711 179.053 177.300 0.070 0.000 1.153 479 P CA 1.820 64.969 63.100 0.081 0.000 0.858 479 P CB -0.469 31.269 31.700 0.063 0.000 0.789 480 G N -0.341 108.498 108.800 0.065 0.000 2.418 480 G HA2 -0.270 3.694 3.960 0.007 0.000 0.217 480 G HA3 -0.270 3.694 3.960 0.007 0.000 0.217 480 G C 1.667 176.600 174.900 0.055 0.000 1.158 480 G CA 0.882 46.012 45.100 0.049 0.000 0.771 480 G HN 0.269 nan 8.290 nan 0.000 0.545 481 E N 0.739 120.991 120.200 0.087 0.000 2.047 481 E HA -0.042 4.312 4.350 0.007 0.000 0.191 481 E C 2.427 179.072 176.600 0.075 0.000 0.987 481 E CA 0.706 57.168 56.400 0.103 0.000 0.799 481 E CB -0.452 29.365 29.700 0.195 0.000 0.752 481 E HN 0.459 nan 8.360 nan 0.000 0.449 482 I N 1.077 121.698 120.570 0.084 0.000 2.113 482 I HA -0.378 3.796 4.170 0.007 0.000 0.242 482 I C 1.979 178.118 176.117 0.036 0.000 1.064 482 I CA 1.565 62.897 61.300 0.053 0.000 1.320 482 I CB -0.472 37.575 38.000 0.078 0.000 1.028 482 I HN 0.200 nan 8.210 nan 0.000 0.406 483 N N 0.327 119.050 118.700 0.039 0.000 2.244 483 N HA -0.182 4.562 4.740 0.007 0.000 0.183 483 N C 1.876 177.392 175.510 0.010 0.000 1.016 483 N CA 1.032 54.098 53.050 0.027 0.000 0.866 483 N CB -0.423 38.081 38.487 0.028 0.000 0.980 483 N HN 0.378 nan 8.380 nan 0.000 0.430 484 R N 0.922 121.424 120.500 0.003 0.000 2.066 484 R HA -0.029 4.315 4.340 0.007 0.000 0.232 484 R C 1.870 178.140 176.300 -0.050 0.000 1.131 484 R CA 0.967 57.052 56.100 -0.025 0.000 0.955 484 R CB -0.111 30.169 30.300 -0.034 0.000 0.851 484 R HN -0.052 nan 8.270 nan 0.000 0.432 485 V N 1.149 121.039 119.914 -0.041 0.000 2.295 485 V HA -0.221 3.903 4.120 0.007 0.000 0.246 485 V C 2.517 178.594 176.094 -0.028 0.000 1.049 485 V CA 1.944 64.209 62.300 -0.057 0.000 1.024 485 V CB -0.852 30.964 31.823 -0.011 0.000 0.648 485 V HN 0.552 nan 8.190 nan 0.000 0.447 486 A N -0.390 122.430 122.820 0.001 0.000 1.908 486 A HA -0.267 4.057 4.320 0.007 0.000 0.218 486 A C 2.581 180.173 177.584 0.013 0.000 1.181 486 A CA 2.406 54.454 52.037 0.019 0.000 0.627 486 A CB -0.833 18.185 19.000 0.030 0.000 0.818 486 A HN 0.516 nan 8.150 nan 0.000 0.445 487 S N -1.184 114.518 115.700 0.002 0.000 2.368 487 S HA -0.212 4.262 4.470 0.007 0.000 0.225 487 S C 2.106 176.705 174.600 -0.003 0.000 1.030 487 S CA 1.611 59.813 58.200 0.003 0.000 0.999 487 S CB -1.032 62.167 63.200 -0.001 0.000 0.844 487 S HN 0.807 nan 8.310 nan 0.000 0.459 488 C N 1.501 120.783 119.300 -0.030 0.000 2.413 488 C HA 0.008 4.472 4.460 0.007 0.000 0.277 488 C C 2.506 177.483 174.990 -0.022 0.000 1.265 488 C CA 1.038 60.029 59.018 -0.045 0.000 1.752 488 C CB -1.772 25.901 27.740 -0.112 0.000 1.998 488 C HN 0.697 nan 8.230 nan 0.000 0.489 489 L N 0.192 121.408 121.223 -0.012 0.000 2.056 489 L HA -0.077 4.267 4.340 0.007 0.000 0.207 489 L C 3.047 179.918 176.870 0.002 0.000 1.078 489 L CA 1.575 56.420 54.840 0.009 0.000 0.749 489 L CB -0.840 41.249 42.059 0.049 0.000 0.901 489 L HN 0.341 nan 8.230 nan 0.000 0.433 490 R N 0.480 120.991 120.500 0.019 0.000 2.081 490 R HA -0.191 4.153 4.340 0.007 0.000 0.235 490 R C 2.333 178.683 176.300 0.082 0.000 1.131 490 R CA 1.407 57.529 56.100 0.036 0.000 0.960 490 R CB -0.293 30.035 30.300 0.047 0.000 0.856 490 R HN 0.279 nan 8.270 nan 0.000 0.436 491 K N 1.165 121.614 120.400 0.081 0.000 2.032 491 K HA -0.145 4.179 4.320 0.007 0.000 0.209 491 K C 1.782 178.520 176.600 0.229 0.000 1.048 491 K CA 1.401 57.769 56.287 0.135 0.000 0.927 491 K CB -0.022 32.523 32.500 0.074 0.000 0.712 491 K HN 0.143 nan 8.250 nan 0.000 0.441 492 L N -0.614 120.656 121.223 0.079 0.000 2.529 492 L HA 0.177 4.521 4.340 0.007 0.000 0.223 492 L C 0.912 177.613 176.870 -0.282 0.000 1.113 492 L CA 0.348 55.205 54.840 0.029 0.000 0.861 492 L CB 0.256 42.330 42.059 0.024 0.000 1.012 492 L HN 0.580 nan 8.230 nan 0.000 0.461 493 G N 1.045 109.545 108.800 -0.500 0.000 2.225 493 G HA2 -0.219 3.745 3.960 0.007 0.000 0.264 493 G HA3 -0.219 3.745 3.960 0.007 0.000 0.264 493 G C -0.065 174.693 174.900 -0.238 0.000 1.060 493 G CA -0.012 44.688 45.100 -0.667 0.000 0.833 493 G HN 0.086 nan 8.290 nan 0.000 0.498 494 V N 0.808 120.672 119.914 -0.085 0.000 2.567 494 V HA 0.450 4.574 4.120 0.007 0.000 0.289 494 V C -1.278 174.886 176.094 0.117 0.000 1.049 494 V CA -1.598 60.743 62.300 0.068 0.000 0.969 494 V CB 1.586 33.478 31.823 0.116 0.000 0.995 494 V HN 0.190 nan 8.190 nan 0.000 0.471 495 P HA 0.141 nan 4.420 nan 0.000 0.267 495 P C -2.514 174.906 177.300 0.200 0.000 1.200 495 P CA -0.806 62.320 63.100 0.043 0.000 0.772 495 P CB -0.187 31.364 31.700 -0.250 0.000 0.855 496 P HA 0.068 nan 4.420 nan 0.000 0.272 496 P C 0.918 178.379 177.300 0.269 0.000 1.230 496 P CA -0.047 63.150 63.100 0.162 0.000 0.788 496 P CB 0.694 32.442 31.700 0.080 0.000 0.949 497 L N 0.842 122.234 121.223 0.281 0.000 2.189 497 L HA -0.224 4.120 4.340 0.007 0.000 0.214 497 L C 2.834 179.882 176.870 0.297 0.000 1.097 497 L CA 1.746 56.785 54.840 0.331 0.000 0.764 497 L CB -0.773 41.392 42.059 0.178 0.000 0.900 497 L HN 0.487 nan 8.230 nan 0.000 0.436 498 R N -0.298 120.316 120.500 0.189 0.000 2.096 498 R HA -0.109 4.235 4.340 0.007 0.000 0.235 498 R C 1.945 178.326 176.300 0.135 0.000 1.127 498 R CA 1.524 57.717 56.100 0.156 0.000 0.968 498 R CB -0.984 29.373 30.300 0.094 0.000 0.861 498 R HN 0.156 nan 8.270 nan 0.000 0.440 499 V N 0.415 120.357 119.914 0.047 0.000 2.358 499 V HA -0.186 3.938 4.120 0.007 0.000 0.246 499 V C 1.947 178.005 176.094 -0.060 0.000 1.047 499 V CA 1.820 64.058 62.300 -0.104 0.000 1.035 499 V CB -0.720 30.915 31.823 -0.312 0.000 0.658 499 V HN 0.388 nan 8.190 nan 0.000 0.452 500 W N 0.188 121.589 121.300 0.168 0.000 2.388 500 W HA -0.077 4.585 4.660 0.004 0.000 0.294 500 W C 2.741 179.469 176.519 0.347 0.000 1.212 500 W CA 1.379 58.865 57.345 0.234 0.000 1.271 500 W CB -0.251 29.339 29.460 0.217 0.000 1.126 500 W HN 0.056 nan 8.180 nan 0.000 0.535 501 R N -0.121 120.714 120.500 0.560 0.000 2.073 501 R HA -0.242 4.102 4.340 0.007 0.000 0.234 501 R C 2.041 178.473 176.300 0.221 0.000 1.134 501 R CA 2.211 58.606 56.100 0.491 0.000 0.952 501 R CB -0.800 29.761 30.300 0.435 0.000 0.850 501 R HN 0.259 nan 8.270 nan 0.000 0.433 502 H N 0.162 119.290 119.070 0.098 0.000 2.290 502 H HA -0.080 4.480 4.556 0.006 0.000 0.298 502 H C 2.110 177.424 175.328 -0.024 0.000 1.087 502 H CA 2.431 58.483 56.048 0.007 0.000 1.291 502 H CB 0.112 29.861 29.762 -0.021 0.000 1.369 502 H HN 0.166 nan 8.280 nan 0.000 0.492 503 R N -0.280 120.305 120.500 0.142 0.000 2.120 503 R HA -0.061 4.283 4.340 0.007 0.000 0.234 503 R C 2.510 178.797 176.300 -0.022 0.000 1.123 503 R CA 0.866 57.000 56.100 0.056 0.000 0.975 503 R CB -0.195 30.144 30.300 0.065 0.000 0.866 503 R HN 0.392 nan 8.270 nan 0.000 0.446 504 A N 1.076 123.912 122.820 0.026 0.000 1.969 504 A HA -0.141 4.183 4.320 0.007 0.000 0.218 504 A C 2.037 179.374 177.584 -0.411 0.000 1.169 504 A CA 1.023 52.944 52.037 -0.192 0.000 0.635 504 A CB -0.257 18.695 19.000 -0.080 0.000 0.810 504 A HN 0.190 nan 8.150 nan 0.000 0.445 505 R N -0.547 119.766 120.500 -0.312 0.000 2.081 505 R HA -0.106 4.237 4.340 0.007 0.000 0.235 505 R C 2.675 178.802 176.300 -0.289 0.000 1.131 505 R CA 1.528 57.442 56.100 -0.311 0.000 0.960 505 R CB -0.337 29.791 30.300 -0.286 0.000 0.856 505 R HN 0.584 nan 8.270 nan 0.000 0.436 506 S N 0.103 115.643 115.700 -0.267 0.000 2.338 506 S HA -0.108 4.366 4.470 0.007 0.000 0.218 506 S C 2.048 176.516 174.600 -0.220 0.000 1.032 506 S CA 1.419 59.494 58.200 -0.209 0.000 0.999 506 S CB -0.254 62.853 63.200 -0.155 0.000 0.905 506 S HN 0.112 nan 8.310 nan 0.000 0.439 507 V N 2.801 122.548 119.914 -0.278 0.000 2.282 507 V HA -0.198 3.926 4.120 0.007 0.000 0.249 507 V C 2.801 178.638 176.094 -0.429 0.000 1.057 507 V CA 2.408 64.503 62.300 -0.340 0.000 1.032 507 V CB -0.933 30.614 31.823 -0.460 0.000 0.645 507 V HN 0.530 nan 8.190 nan 0.000 0.447 508 R N 0.127 120.278 120.500 -0.582 0.000 2.083 508 R HA -0.201 4.143 4.340 0.007 0.000 0.237 508 R C 2.322 178.500 176.300 -0.204 0.000 1.137 508 R CA 1.851 57.719 56.100 -0.387 0.000 0.951 508 R CB -0.497 29.605 30.300 -0.330 0.000 0.851 508 R HN 0.489 nan 8.270 nan 0.000 0.434 509 A N 1.111 123.815 122.820 -0.194 0.000 1.883 509 A HA -0.190 4.134 4.320 0.007 0.000 0.217 509 A C 2.219 179.744 177.584 -0.098 0.000 1.186 509 A CA 1.659 53.618 52.037 -0.131 0.000 0.624 509 A CB -0.523 18.399 19.000 -0.130 0.000 0.822 509 A HN 0.389 nan 8.150 nan 0.000 0.444 510 R N -0.651 119.787 120.500 -0.103 0.000 2.103 510 R HA -0.109 4.235 4.340 0.007 0.000 0.242 510 R C 2.084 178.364 176.300 -0.033 0.000 1.142 510 R CA 1.664 57.727 56.100 -0.061 0.000 0.960 510 R CB -0.543 29.723 30.300 -0.057 0.000 0.858 510 R HN 0.535 nan 8.270 nan 0.000 0.439 511 L N 0.242 121.441 121.223 -0.040 0.000 2.056 511 L HA -0.175 4.169 4.340 0.007 0.000 0.207 511 L C 2.306 179.177 176.870 0.002 0.000 1.078 511 L CA 1.123 55.968 54.840 0.008 0.000 0.749 511 L CB -0.381 41.689 42.059 0.018 0.000 0.901 511 L HN 0.196 nan 8.230 nan 0.000 0.433 512 L N -1.014 120.194 121.223 -0.025 0.000 2.042 512 L HA -0.241 4.103 4.340 0.007 0.000 0.210 512 L C 2.733 179.593 176.870 -0.016 0.000 1.076 512 L CA 1.140 55.967 54.840 -0.023 0.000 0.749 512 L CB -0.614 41.419 42.059 -0.044 0.000 0.893 512 L HN 0.201 nan 8.230 nan 0.000 0.432 513 S N -0.589 115.098 115.700 -0.021 0.000 2.392 513 S HA -0.258 4.216 4.470 0.007 0.000 0.232 513 S C 1.891 176.490 174.600 -0.001 0.000 1.041 513 S CA 1.397 59.588 58.200 -0.015 0.000 1.026 513 S CB -0.241 62.948 63.200 -0.018 0.000 0.845 513 S HN 0.487 nan 8.310 nan 0.000 0.465 514 Q N 0.168 119.974 119.800 0.009 0.000 2.311 514 Q HA 0.183 4.527 4.340 0.007 0.000 0.203 514 Q C 1.432 177.445 176.000 0.022 0.000 0.954 514 Q CA 0.579 56.394 55.803 0.021 0.000 0.885 514 Q CB -0.285 28.476 28.738 0.039 0.000 0.963 514 Q HN 0.573 nan 8.270 nan 0.000 0.471 515 G N 0.138 108.949 108.800 0.018 0.000 2.752 515 G HA2 -0.151 3.813 3.960 0.007 0.000 0.234 515 G HA3 -0.151 3.813 3.960 0.007 0.000 0.234 515 G C 0.450 175.367 174.900 0.029 0.000 1.367 515 G CA -0.086 45.025 45.100 0.018 0.000 0.879 515 G HN 0.714 nan 8.290 nan 0.000 0.563 516 G N -0.918 107.897 108.800 0.025 0.000 2.596 516 G HA2 -0.264 3.700 3.960 0.007 0.000 0.295 516 G HA3 -0.264 3.700 3.960 0.007 0.000 0.295 516 G C 1.162 176.083 174.900 0.035 0.000 1.240 516 G CA 1.409 46.526 45.100 0.028 0.000 0.985 516 G HN 1.441 nan 8.290 nan 0.000 0.555 517 R N 0.419 120.945 120.500 0.043 0.000 2.115 517 R HA 0.161 4.505 4.340 0.007 0.000 0.226 517 R C 3.205 179.551 176.300 0.076 0.000 1.100 517 R CA 1.615 57.745 56.100 0.050 0.000 0.980 517 R CB -0.517 29.816 30.300 0.056 0.000 0.875 517 R HN 0.655 nan 8.270 nan 0.000 0.445 518 A N 1.347 124.221 122.820 0.090 0.000 1.908 518 A HA -0.150 4.174 4.320 0.007 0.000 0.218 518 A C 2.344 179.973 177.584 0.076 0.000 1.181 518 A CA 1.807 53.912 52.037 0.113 0.000 0.627 518 A CB -0.534 18.531 19.000 0.109 0.000 0.818 518 A HN 0.389 nan 8.150 nan 0.000 0.445 519 A N -1.103 121.748 122.820 0.051 0.000 1.930 519 A HA -0.027 4.297 4.320 0.007 0.000 0.217 519 A C 2.269 179.879 177.584 0.043 0.000 1.175 519 A CA 2.111 54.167 52.037 0.033 0.000 0.627 519 A CB -1.205 17.808 19.000 0.021 0.000 0.815 519 A HN 0.433 nan 8.150 nan 0.000 0.443 520 T N -0.470 114.118 114.554 0.057 0.000 2.720 520 T HA -0.218 4.136 4.350 0.007 0.000 0.268 520 T C 1.897 176.643 174.700 0.077 0.000 1.037 520 T CA 1.661 63.815 62.100 0.091 0.000 1.144 520 T CB -0.758 68.122 68.868 0.021 0.000 0.864 520 T HN 0.583 nan 8.240 nan 0.000 0.444 521 C N 1.380 120.697 119.300 0.028 0.000 2.429 521 C HA 0.058 4.522 4.460 0.007 0.000 0.277 521 C C 3.103 178.081 174.990 -0.020 0.000 1.262 521 C CA 0.303 59.292 59.018 -0.048 0.000 1.733 521 C CB -1.615 26.081 27.740 -0.074 0.000 2.010 521 C HN 0.729 nan 8.230 nan 0.000 0.483 522 G N 0.540 109.370 108.800 0.051 0.000 2.514 522 G HA2 -0.325 3.639 3.960 0.007 0.000 0.217 522 G HA3 -0.325 3.639 3.960 0.007 0.000 0.217 522 G C 1.598 176.521 174.900 0.039 0.000 1.198 522 G CA 1.348 46.504 45.100 0.093 0.000 0.780 522 G HN 0.637 nan 8.290 nan 0.000 0.565 523 K N -0.856 119.535 120.400 -0.015 0.000 2.009 523 K HA -0.148 4.176 4.320 0.007 0.000 0.210 523 K C 2.291 178.729 176.600 -0.269 0.000 1.049 523 K CA 1.609 57.814 56.287 -0.135 0.000 0.929 523 K CB -0.310 32.110 32.500 -0.134 0.000 0.714 523 K HN 0.436 nan 8.250 nan 0.000 0.440 524 Y N 0.459 120.578 120.300 -0.302 0.000 2.262 524 Y HA 0.048 4.602 4.550 0.006 0.000 0.295 524 Y C 2.017 177.646 175.900 -0.451 0.000 1.121 524 Y CA 0.674 58.424 58.100 -0.584 0.000 1.144 524 Y CB -0.011 37.827 38.460 -1.037 0.000 1.043 524 Y HN -0.057 nan 8.280 nan 0.000 0.528 525 L N -1.748 119.337 121.223 -0.230 0.000 2.201 525 L HA -0.144 4.200 4.340 0.007 0.000 0.212 525 L C 0.732 177.316 176.870 -0.477 0.000 1.105 525 L CA 1.351 55.982 54.840 -0.348 0.000 0.775 525 L CB -0.313 41.300 42.059 -0.743 0.000 0.913 525 L HN 0.187 nan 8.230 nan 0.000 0.440 526 F N -1.870 118.037 119.950 -0.072 0.000 2.724 526 F HA 0.177 4.708 4.527 0.006 0.000 0.310 526 F C 1.643 177.129 175.800 -0.523 0.000 1.107 526 F CA -0.481 57.268 58.000 -0.418 0.000 1.218 526 F CB -0.482 38.292 39.000 -0.376 0.000 1.042 526 F HN -0.095 nan 8.300 nan 0.000 0.540 527 N N 1.193 119.806 118.700 -0.144 0.000 2.272 527 N HA -0.214 4.530 4.740 0.007 0.000 0.185 527 N C 2.043 177.514 175.510 -0.065 0.000 1.014 527 N CA 1.886 54.865 53.050 -0.119 0.000 0.870 527 N CB -0.233 38.197 38.487 -0.095 0.000 0.975 527 N HN 0.526 nan 8.380 nan 0.000 0.433 528 W N -0.346 120.989 121.300 0.058 0.000 2.364 528 W HA 0.024 4.687 4.660 0.005 0.000 0.281 528 W C 1.331 177.901 176.519 0.085 0.000 1.219 528 W CA 0.821 58.211 57.345 0.074 0.000 1.220 528 W CB -0.902 28.618 29.460 0.099 0.000 1.127 528 W HN 0.069 nan 8.180 nan 0.000 0.556 529 A N 1.360 123.756 122.820 -0.707 0.000 2.169 529 A HA 0.224 4.548 4.320 0.007 0.000 0.212 529 A C 1.051 178.479 177.584 -0.261 0.000 1.153 529 A CA 0.962 52.598 52.037 -0.669 0.000 0.756 529 A CB -0.804 17.505 19.000 -1.153 0.000 0.813 529 A HN 0.129 nan 8.150 nan 0.000 0.471 530 V N -3.561 116.237 119.914 -0.194 0.000 2.834 530 V HA 0.435 4.559 4.120 0.007 0.000 0.313 530 V C 1.041 177.096 176.094 -0.064 0.000 1.060 530 V CA -0.647 61.579 62.300 -0.124 0.000 0.989 530 V CB 1.629 33.372 31.823 -0.132 0.000 1.041 530 V HN 0.248 nan 8.190 nan 0.000 0.459 531 K N 0.448 120.816 120.400 -0.053 0.000 2.067 531 K HA 0.009 4.333 4.320 0.007 0.000 0.203 531 K C 1.144 177.719 176.600 -0.042 0.000 1.048 531 K CA 1.271 57.537 56.287 -0.035 0.000 0.954 531 K CB 0.094 32.578 32.500 -0.027 0.000 0.737 531 K HN 0.832 nan 8.250 nan 0.000 0.444 532 T N 2.126 116.650 114.554 -0.050 0.000 2.992 532 T HA 0.159 4.513 4.350 0.007 0.000 0.299 532 T C -0.789 173.874 174.700 -0.063 0.000 1.027 532 T CA -0.388 61.681 62.100 -0.051 0.000 1.001 532 T CB 0.029 68.868 68.868 -0.048 0.000 1.005 532 T HN -0.036 nan 8.240 nan 0.000 0.599 533 K N 3.922 124.286 120.400 -0.060 0.000 2.412 533 K HA 0.312 4.636 4.320 0.007 0.000 0.281 533 K C -0.141 176.412 176.600 -0.078 0.000 1.027 533 K CA -0.369 55.877 56.287 -0.068 0.000 0.989 533 K CB 0.320 32.789 32.500 -0.052 0.000 0.935 533 K HN 0.401 nan 8.250 nan 0.000 0.475 534 L N 2.662 123.822 121.223 -0.105 0.000 2.417 534 L HA 0.227 4.571 4.340 0.007 0.000 0.268 534 L C 0.548 177.344 176.870 -0.124 0.000 1.158 534 L CA 0.190 54.958 54.840 -0.119 0.000 0.819 534 L CB 0.300 42.262 42.059 -0.161 0.000 1.112 534 L HN 0.456 nan 8.230 nan 0.000 0.458 535 K N 2.172 122.512 120.400 -0.101 0.000 2.276 535 K HA 0.455 4.779 4.320 0.007 0.000 0.283 535 K C -1.132 175.392 176.600 -0.127 0.000 1.044 535 K CA -0.349 55.888 56.287 -0.083 0.000 0.944 535 K CB 0.438 32.914 32.500 -0.041 0.000 1.012 535 K HN 0.475 nan 8.250 nan 0.000 0.472 536 L N 4.588 125.738 121.223 -0.122 0.000 2.272 536 L HA 0.310 4.654 4.340 0.007 0.000 0.289 536 L C 0.335 177.248 176.870 0.071 0.000 1.032 536 L CA -0.733 53.996 54.840 -0.185 0.000 0.810 536 L CB 1.435 43.344 42.059 -0.249 0.000 1.205 536 L HN 0.787 nan 8.230 nan 0.000 0.422 537 T N 0.490 115.138 114.554 0.156 0.000 2.940 537 T HA 0.575 4.929 4.350 0.007 0.000 0.288 537 T C -2.659 172.173 174.700 0.220 0.000 1.033 537 T CA -2.457 59.741 62.100 0.162 0.000 1.033 537 T CB 1.668 70.595 68.868 0.099 0.000 1.079 537 T HN 0.173 nan 8.240 nan 0.000 0.496 538 P HA 0.177 nan 4.420 nan 0.000 0.261 538 P C -0.467 176.846 177.300 0.022 0.000 1.183 538 P CA 0.012 63.159 63.100 0.078 0.000 0.761 538 P CB 0.015 31.746 31.700 0.051 0.000 0.785 539 I N 6.676 127.208 120.570 -0.064 0.000 2.396 539 I HA 0.079 4.253 4.170 0.007 0.000 0.289 539 I C -1.149 174.922 176.117 -0.077 0.000 1.056 539 I CA -1.815 59.403 61.300 -0.137 0.000 1.365 539 I CB 0.980 38.797 38.000 -0.304 0.000 1.407 539 I HN 0.308 nan 8.210 nan 0.000 0.509 540 P HA -0.240 nan 4.420 nan 0.000 0.215 540 P C 1.376 178.648 177.300 -0.046 0.000 1.157 540 P CA 1.316 64.394 63.100 -0.035 0.000 0.874 540 P CB 0.216 31.902 31.700 -0.023 0.000 0.790 541 A N -0.591 122.194 122.820 -0.058 0.000 2.172 541 A HA 0.009 4.333 4.320 0.007 0.000 0.216 541 A C 2.188 179.727 177.584 -0.076 0.000 1.154 541 A CA 1.576 53.578 52.037 -0.060 0.000 0.701 541 A CB -1.310 17.656 19.000 -0.057 0.000 0.789 541 A HN 0.215 nan 8.150 nan 0.000 0.465 542 A N -0.827 121.943 122.820 -0.084 0.000 2.016 542 A HA 0.063 4.387 4.320 0.007 0.000 0.217 542 A C 2.349 179.886 177.584 -0.079 0.000 1.162 542 A CA 1.593 53.576 52.037 -0.091 0.000 0.662 542 A CB -0.475 18.476 19.000 -0.081 0.000 0.812 542 A HN 0.414 nan 8.150 nan 0.000 0.450 543 S N -0.477 115.188 115.700 -0.058 0.000 2.371 543 S HA -0.075 4.399 4.470 0.007 0.000 0.224 543 S C 2.060 176.629 174.600 -0.052 0.000 1.029 543 S CA 0.936 59.108 58.200 -0.047 0.000 0.978 543 S CB -0.247 62.935 63.200 -0.031 0.000 0.833 543 S HN 0.577 nan 8.310 nan 0.000 0.466 544 R N 0.377 120.847 120.500 -0.051 0.000 2.189 544 R HA 0.135 4.479 4.340 0.007 0.000 0.218 544 R C 0.560 176.822 176.300 -0.063 0.000 1.074 544 R CA 0.157 56.229 56.100 -0.047 0.000 0.991 544 R CB -0.317 29.961 30.300 -0.038 0.000 0.883 544 R HN 0.342 nan 8.270 nan 0.000 0.457 545 L N 2.212 123.382 121.223 -0.088 0.000 2.499 545 L HA -0.054 4.290 4.340 0.007 0.000 0.273 545 L C -0.077 176.710 176.870 -0.138 0.000 1.195 545 L CA 0.013 54.780 54.840 -0.121 0.000 0.882 545 L CB 0.450 42.406 42.059 -0.170 0.000 1.133 545 L HN -0.045 nan 8.230 nan 0.000 0.483 546 D N 5.031 125.356 120.400 -0.125 0.000 2.468 546 D HA 0.152 4.796 4.640 0.007 0.000 0.218 546 D C -0.028 176.162 176.300 -0.183 0.000 1.155 546 D CA -0.270 53.664 54.000 -0.110 0.000 0.924 546 D CB 0.707 41.477 40.800 -0.049 0.000 1.029 546 D HN 0.246 nan 8.370 nan 0.000 0.515 547 L N 3.053 124.106 121.223 -0.283 0.000 2.928 547 L HA 0.157 4.501 4.340 0.007 0.000 0.236 547 L C 0.694 177.489 176.870 -0.124 0.000 1.290 547 L CA -0.168 54.384 54.840 -0.480 0.000 1.099 547 L CB -0.572 41.028 42.059 -0.765 0.000 1.437 547 L HN 0.273 nan 8.230 nan 0.000 0.493 548 S N -1.657 114.031 115.700 -0.020 0.000 2.592 548 S HA 0.593 5.067 4.470 0.007 0.000 0.271 548 S C 1.368 176.002 174.600 0.057 0.000 1.326 548 S CA 0.052 58.271 58.200 0.030 0.000 1.024 548 S CB 1.455 64.660 63.200 0.008 0.000 0.921 548 S HN 0.609 nan 8.310 nan 0.000 0.527 549 G N 0.893 109.678 108.800 -0.024 0.000 2.267 549 G HA2 -0.246 3.718 3.960 0.007 0.000 0.257 549 G HA3 -0.246 3.718 3.960 0.007 0.000 0.257 549 G C -0.286 174.581 174.900 -0.056 0.000 0.998 549 G CA 0.136 45.079 45.100 -0.262 0.000 0.620 549 G HN 0.728 nan 8.290 nan 0.000 0.529 550 W N 0.780 121.931 121.300 -0.248 0.000 2.338 550 W HA 0.696 5.359 4.660 0.006 0.000 0.307 550 W C 0.425 176.775 176.519 -0.282 0.000 1.167 550 W CA -0.468 56.560 57.345 -0.528 0.000 1.208 550 W CB -0.219 28.689 29.460 -0.921 0.000 1.228 550 W HN 0.324 nan 8.180 nan 0.000 0.499 551 F N 1.652 121.771 119.950 0.282 0.000 2.983 551 F HA -0.260 4.271 4.527 0.006 0.000 0.288 551 F C 0.529 176.443 175.800 0.191 0.000 0.980 551 F CA -0.005 58.167 58.000 0.286 0.000 0.965 551 F CB -1.973 37.170 39.000 0.237 0.000 0.967 551 F HN 0.182 nan 8.300 nan 0.000 0.800 552 V N -1.822 118.290 119.914 0.329 0.000 2.743 552 V HA 0.696 4.820 4.120 0.007 0.000 0.237 552 V C 1.274 177.493 176.094 0.209 0.000 1.113 552 V CA 0.961 63.392 62.300 0.219 0.000 1.141 552 V CB 0.519 32.449 31.823 0.179 0.000 0.873 552 V HN 0.729 nan 8.190 nan 0.000 0.486 553 A N -0.635 122.281 122.820 0.160 0.000 2.588 553 A HA 0.785 5.109 4.320 0.007 0.000 0.290 553 A C -0.272 177.056 177.584 -0.428 0.000 1.136 553 A CA 0.069 52.072 52.037 -0.056 0.000 0.681 553 A CB 0.950 19.772 19.000 -0.298 0.000 1.282 553 A HN 0.418 nan 8.150 nan 0.000 0.421 554 G N -1.414 106.884 108.800 -0.837 0.000 2.400 554 G HA2 0.543 4.507 3.960 0.007 0.000 0.301 554 G HA3 0.543 4.507 3.960 0.007 0.000 0.301 554 G C -0.949 173.353 174.900 -0.996 0.000 1.154 554 G CA -0.083 44.204 45.100 -1.356 0.000 0.852 554 G HN 0.606 nan 8.290 nan 0.000 0.511 555 Y N 0.655 120.764 120.300 -0.318 0.000 2.777 555 Y HA 0.284 4.838 4.550 0.007 0.000 0.248 555 Y C 1.220 177.053 175.900 -0.110 0.000 1.127 555 Y CA -0.814 57.198 58.100 -0.148 0.000 1.149 555 Y CB 0.507 38.923 38.460 -0.073 0.000 1.230 555 Y HN 0.513 nan 8.280 nan 0.000 0.586 556 S N 0.981 116.663 115.700 -0.030 0.000 2.596 556 S HA 0.307 4.781 4.470 0.007 0.000 0.298 556 S C 1.440 176.067 174.600 0.045 0.000 1.255 556 S CA 1.507 59.715 58.200 0.014 0.000 1.083 556 S CB -0.082 63.127 63.200 0.014 0.000 0.837 556 S HN 1.103 nan 8.310 nan 0.000 0.499 557 G N 3.552 112.378 108.800 0.043 0.000 2.179 557 G HA2 -0.220 3.744 3.960 0.007 0.000 0.260 557 G HA3 -0.220 3.744 3.960 0.007 0.000 0.260 557 G C 0.770 175.703 174.900 0.055 0.000 0.977 557 G CA 0.334 45.463 45.100 0.049 0.000 0.641 557 G HN 1.367 nan 8.290 nan 0.000 0.533 558 G N -0.239 108.599 108.800 0.063 0.000 3.042 558 G HA2 0.399 4.363 3.960 0.007 0.000 0.212 558 G HA3 0.399 4.363 3.960 0.007 0.000 0.212 558 G C 0.452 175.372 174.900 0.034 0.000 1.166 558 G CA 1.105 46.259 45.100 0.090 0.000 0.767 558 G HN 1.134 nan 8.290 nan 0.000 0.546 559 D N -0.384 120.003 120.400 -0.021 0.000 2.705 559 D HA -0.162 4.482 4.640 0.007 0.000 0.240 559 D C -0.137 176.088 176.300 -0.125 0.000 1.137 559 D CA 0.375 54.332 54.000 -0.073 0.000 0.677 559 D CB -1.093 39.676 40.800 -0.052 0.000 1.049 559 D HN 0.094 nan 8.370 nan 0.000 0.427 560 I N 1.314 121.774 120.570 -0.182 0.000 2.441 560 I HA 0.423 4.597 4.170 0.007 0.000 0.295 560 I C -0.107 175.760 176.117 -0.418 0.000 0.994 560 I CA -0.780 60.305 61.300 -0.359 0.000 1.144 560 I CB 1.346 39.024 38.000 -0.537 0.000 1.314 560 I HN 0.121 nan 8.210 nan 0.000 0.445 561 Y N 6.022 125.913 120.300 -0.681 0.000 2.442 561 Y HA 0.533 5.087 4.550 0.006 0.000 0.344 561 Y C -0.740 174.646 175.900 -0.858 0.000 0.976 561 Y CA -0.398 57.313 58.100 -0.648 0.000 1.040 561 Y CB 1.360 39.588 38.460 -0.387 0.000 1.228 561 Y HN 0.555 nan 8.280 nan 0.000 0.451 562 H N 0.000 118.382 119.070 -1.146 0.000 2.539 562 H HA 0.000 4.560 4.556 0.007 0.000 0.296 562 H CA 0.000 55.521 56.048 -0.879 0.000 1.023 562 H CB 0.000 29.436 29.762 -0.543 0.000 1.292 562 H HN 0.000 nan 8.280 nan 0.000 0.496