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 1tyy_1_A DATA FIRST_RESID 5 DATA SEQUENCE NKVWVIGDAS VDLVPEKQNS YLKCPGGASA NVGVCVARLG GECGFIGCLG DATA SEQUENCE DDDAGRFLRQ VFQDNGVDVT FLRLDADLTS AVLIVNXXXX XXXSFTYLVH DATA SEQUENCE PGADTYVSPQ DLPPFRQYEW FYFSSIGLTD RPAREACLEG ARRXREAGGY DATA SEQUENCE VLFDVNLRSK XWGNTDEIPE LIARSAALAS ICKVSADELC QLSGASHWQD DATA SEQUENCE ARYYLRDLGC DTTIISLGAD GALLITAEGE FHFPAPRVDV VDTTGAGDAF DATA SEQUENCE VGGLLFTLSR ANCWDHALLA EAISNANACG AXAVTAKGAX TALPFPDQLN DATA SEQUENCE TFLS 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 5 N HA 0.000 nan 4.740 nan 0.000 0.220 5 N C 0.000 175.583 175.510 0.122 0.000 1.280 5 N CA 0.000 53.146 53.050 0.160 0.000 0.885 5 N CB 0.000 38.657 38.487 0.284 0.000 1.341 6 K N 0.905 121.364 120.400 0.100 0.000 2.326 6 K HA 0.488 4.812 4.320 0.007 0.000 0.275 6 K C -0.998 175.606 176.600 0.005 0.000 1.018 6 K CA -0.327 55.934 56.287 -0.043 0.000 0.962 6 K CB 0.672 33.062 32.500 -0.183 0.000 0.953 6 K HN 0.319 nan 8.250 nan 0.000 0.475 7 V N 4.949 124.797 119.914 -0.111 0.000 2.370 7 V HA 0.267 4.392 4.120 0.007 0.000 0.283 7 V C -1.103 174.930 176.094 -0.102 0.000 1.023 7 V CA -0.649 61.662 62.300 0.018 0.000 0.857 7 V CB 0.765 32.581 31.823 -0.011 0.000 0.985 7 V HN 0.724 nan 8.190 nan 0.000 0.443 8 W N 3.827 125.226 121.300 0.166 0.000 2.429 8 W HA 0.683 5.348 4.660 0.009 0.000 0.314 8 W C -0.459 176.050 176.519 -0.017 0.000 1.062 8 W CA -0.629 56.782 57.345 0.111 0.000 1.211 8 W CB 1.758 31.376 29.460 0.263 0.000 1.305 8 W HN 0.269 nan 8.180 nan 0.000 0.476 9 V N 5.901 125.917 119.914 0.170 0.000 2.459 9 V HA 0.501 4.625 4.120 0.007 0.000 0.295 9 V C -0.396 175.623 176.094 -0.125 0.000 1.029 9 V CA -1.162 61.180 62.300 0.069 0.000 0.874 9 V CB 1.689 33.545 31.823 0.055 0.000 0.985 9 V HN 0.504 nan 8.190 nan 0.000 0.438 10 I N 3.332 123.801 120.570 -0.168 0.000 2.545 10 I HA 0.888 5.062 4.170 0.007 0.000 0.292 10 I C 0.304 176.339 176.117 -0.137 0.000 1.040 10 I CA 0.385 61.521 61.300 -0.274 0.000 1.068 10 I CB 1.849 39.757 38.000 -0.153 0.000 1.251 10 I HN 0.828 nan 8.210 nan 0.000 0.424 11 G N 5.937 114.617 108.800 -0.199 0.000 2.366 11 G HA2 -0.002 3.962 3.960 0.007 0.000 0.190 11 G HA3 -0.002 3.962 3.960 0.007 0.000 0.190 11 G C -1.777 173.224 174.900 0.168 0.000 1.299 11 G CA -0.157 44.964 45.100 0.036 0.000 1.056 11 G HN 0.687 nan 8.290 nan 0.000 0.468 12 D N 0.845 121.390 120.400 0.242 0.000 2.264 12 D HA 0.681 5.325 4.640 0.007 0.000 0.249 12 D C 0.066 176.596 176.300 0.383 0.000 1.070 12 D CA 0.224 54.387 54.000 0.272 0.000 0.912 12 D CB 1.670 42.553 40.800 0.138 0.000 1.193 12 D HN 1.486 nan 8.370 nan 0.000 0.427 13 A N 0.883 123.874 122.820 0.285 0.000 2.459 13 A HA 0.647 4.971 4.320 0.007 0.000 0.296 13 A C -0.696 176.916 177.584 0.047 0.000 1.039 13 A CA -0.491 51.628 52.037 0.135 0.000 0.698 13 A CB 1.334 20.351 19.000 0.028 0.000 1.261 13 A HN 0.975 nan 8.150 nan 0.000 0.405 14 S N 0.133 115.828 115.700 -0.009 0.000 2.643 14 S HA 0.729 5.204 4.470 0.007 0.000 0.270 14 S C -1.221 173.384 174.600 0.008 0.000 1.166 14 S CA -0.701 57.503 58.200 0.005 0.000 0.815 14 S CB 1.054 64.267 63.200 0.021 0.000 1.139 14 S HN 1.215 nan 8.310 nan 0.000 0.472 15 V N 2.206 122.143 119.914 0.039 0.000 2.407 15 V HA 0.451 4.575 4.120 0.007 0.000 0.278 15 V C -0.970 175.136 176.094 0.019 0.000 1.037 15 V CA -0.336 62.004 62.300 0.067 0.000 0.900 15 V CB 1.110 32.966 31.823 0.055 0.000 0.983 15 V HN 0.860 nan 8.190 nan 0.000 0.459 16 D N 5.522 125.938 120.400 0.028 0.000 2.308 16 D HA 0.454 5.098 4.640 0.007 0.000 0.242 16 D C -0.472 175.824 176.300 -0.006 0.000 1.059 16 D CA -0.217 53.792 54.000 0.015 0.000 0.830 16 D CB 2.330 43.163 40.800 0.055 0.000 1.161 16 D HN 0.304 nan 8.370 nan 0.000 0.494 17 L N 1.917 123.094 121.223 -0.076 0.000 2.262 17 L HA 0.387 4.731 4.340 0.007 0.000 0.288 17 L C -0.031 176.814 176.870 -0.042 0.000 1.035 17 L CA -0.928 53.838 54.840 -0.123 0.000 0.820 17 L CB 1.563 43.372 42.059 -0.416 0.000 1.204 17 L HN 0.030 nan 8.230 nan 0.000 0.424 18 V N 6.534 126.499 119.914 0.086 0.000 2.417 18 V HA 0.530 4.654 4.120 0.007 0.000 0.291 18 V C -2.109 174.111 176.094 0.209 0.000 1.024 18 V CA -2.059 60.318 62.300 0.128 0.000 0.861 18 V CB 2.345 34.214 31.823 0.076 0.000 0.985 18 V HN 0.458 nan 8.190 nan 0.000 0.436 19 P HA 0.338 nan 4.420 nan 0.000 0.274 19 P C -0.537 176.784 177.300 0.035 0.000 1.264 19 P CA 0.169 63.338 63.100 0.115 0.000 0.795 19 P CB 0.815 32.551 31.700 0.060 0.000 1.064 20 E N -1.829 118.359 120.200 -0.020 0.000 3.769 20 E HA 0.113 4.467 4.350 0.007 0.000 0.265 20 E C -0.025 176.551 176.600 -0.040 0.000 1.260 20 E CA -0.199 56.189 56.400 -0.020 0.000 1.835 20 E CB -0.179 29.511 29.700 -0.016 0.000 1.819 20 E HN 0.223 nan 8.360 nan 0.000 0.824 21 K N 0.492 120.856 120.400 -0.061 0.000 2.761 21 K HA 0.524 4.848 4.320 0.007 0.000 0.286 21 K C 0.894 177.441 176.600 -0.087 0.000 1.019 21 K CA 0.336 56.584 56.287 -0.065 0.000 1.070 21 K CB -0.008 32.453 32.500 -0.065 0.000 1.387 21 K HN 0.139 nan 8.250 nan 0.000 0.509 22 Q N 1.229 120.980 119.800 -0.081 0.000 2.211 22 Q HA 0.100 4.445 4.340 0.007 0.000 0.231 22 Q C -0.177 175.755 176.000 -0.112 0.000 0.865 22 Q CA 0.262 56.013 55.803 -0.087 0.000 0.997 22 Q CB -0.775 27.927 28.738 -0.059 0.000 1.101 22 Q HN 0.722 nan 8.270 nan 0.000 0.468 23 N N -3.149 115.462 118.700 -0.149 0.000 2.628 23 N HA 0.259 5.003 4.740 0.007 0.000 0.235 23 N C -0.887 174.500 175.510 -0.204 0.000 1.390 23 N CA 0.474 53.423 53.050 -0.168 0.000 1.380 23 N CB 0.138 38.563 38.487 -0.103 0.000 1.444 23 N HN 0.113 nan 8.380 nan 0.000 0.573 24 S N -0.493 115.023 115.700 -0.307 0.000 2.580 24 S HA 0.502 4.976 4.470 0.007 0.000 0.281 24 S C -2.283 172.127 174.600 -0.316 0.000 1.129 24 S CA -0.549 57.492 58.200 -0.264 0.000 0.862 24 S CB 0.493 63.623 63.200 -0.118 0.000 1.090 24 S HN 0.214 nan 8.310 nan 0.000 0.451 25 Y N 2.195 122.481 120.300 -0.023 0.000 2.393 25 Y HA 0.583 5.137 4.550 0.008 0.000 0.341 25 Y C -0.082 175.802 175.900 -0.027 0.000 0.988 25 Y CA -1.066 57.020 58.100 -0.023 0.000 1.078 25 Y CB 1.301 39.748 38.460 -0.023 0.000 1.203 25 Y HN 0.497 nan 8.280 nan 0.000 0.453 26 L N 4.713 126.036 121.223 0.167 0.000 2.275 26 L HA 0.369 4.713 4.340 0.007 0.000 0.288 26 L C -0.235 176.667 176.870 0.053 0.000 1.046 26 L CA -0.598 54.288 54.840 0.076 0.000 0.805 26 L CB 0.934 43.028 42.059 0.058 0.000 1.193 26 L HN 0.727 nan 8.230 nan 0.000 0.426 27 K N 5.482 125.886 120.400 0.006 0.000 2.284 27 K HA 0.371 4.695 4.320 0.007 0.000 0.287 27 K C -1.233 175.380 176.600 0.022 0.000 1.081 27 K CA -0.399 55.866 56.287 -0.037 0.000 0.910 27 K CB 0.237 32.641 32.500 -0.160 0.000 1.088 27 K HN 0.695 nan 8.250 nan 0.000 0.478 28 C N 5.012 124.356 119.300 0.073 0.000 2.614 28 C HA 0.575 5.040 4.460 0.007 0.000 0.320 28 C C -2.488 172.603 174.990 0.168 0.000 1.200 28 C CA -2.050 57.043 59.018 0.125 0.000 1.700 28 C CB 1.259 29.039 27.740 0.068 0.000 2.275 28 C HN 0.687 nan 8.230 nan 0.000 0.492 29 P HA 0.550 nan 4.420 nan 0.000 0.277 29 P C 0.030 177.293 177.300 -0.062 0.000 1.240 29 P CA 0.675 63.747 63.100 -0.047 0.000 0.798 29 P CB 0.813 32.338 31.700 -0.291 0.000 0.979 30 G N -0.700 108.047 108.800 -0.089 0.000 2.634 30 G HA2 0.640 4.604 3.960 0.007 0.000 0.309 30 G HA3 0.640 4.604 3.960 0.007 0.000 0.309 30 G C -0.983 173.899 174.900 -0.031 0.000 1.299 30 G CA -0.481 44.591 45.100 -0.048 0.000 0.798 30 G HN 0.746 nan 8.290 nan 0.000 0.490 31 G N -1.788 107.011 108.800 -0.001 0.000 3.444 31 G HA2 0.430 4.395 3.960 0.007 0.000 0.685 31 G HA3 0.430 4.395 3.960 0.007 0.000 0.685 31 G C 0.866 175.819 174.900 0.088 0.000 1.145 31 G CA 0.736 45.870 45.100 0.056 0.000 0.973 31 G HN 2.055 nan 8.290 nan 0.000 0.525 32 A N 1.998 124.863 122.820 0.076 0.000 1.915 32 A HA -0.070 4.254 4.320 0.007 0.000 0.220 32 A C 2.796 180.459 177.584 0.133 0.000 1.198 32 A CA 3.202 55.296 52.037 0.094 0.000 0.647 32 A CB -0.606 18.465 19.000 0.117 0.000 0.825 32 A HN 1.631 nan 8.150 nan 0.000 0.456 33 S N -0.625 115.221 115.700 0.244 0.000 2.406 33 S HA 0.120 4.594 4.470 0.007 0.000 0.228 33 S C 2.252 177.065 174.600 0.355 0.000 1.020 33 S CA 0.979 59.358 58.200 0.299 0.000 0.965 33 S CB -0.387 63.029 63.200 0.361 0.000 0.798 33 S HN 0.834 nan 8.310 nan 0.000 0.488 34 A N 2.614 125.690 122.820 0.427 0.000 1.873 34 A HA -0.106 4.218 4.320 0.007 0.000 0.215 34 A C 1.926 179.631 177.584 0.202 0.000 1.186 34 A CA 1.579 53.863 52.037 0.412 0.000 0.616 34 A CB -0.799 18.317 19.000 0.193 0.000 0.823 34 A HN 0.427 nan 8.150 nan 0.000 0.442 35 N N 0.120 118.865 118.700 0.074 0.000 2.104 35 N HA -0.136 4.608 4.740 0.007 0.000 0.190 35 N C 1.548 177.029 175.510 -0.048 0.000 1.024 35 N CA 1.606 54.652 53.050 -0.007 0.000 0.853 35 N CB -0.519 37.958 38.487 -0.018 0.000 1.008 35 N HN 0.237 nan 8.380 nan 0.000 0.424 36 V N 0.103 119.964 119.914 -0.088 0.000 2.358 36 V HA -0.123 4.001 4.120 0.007 0.000 0.246 36 V C 2.323 178.329 176.094 -0.146 0.000 1.047 36 V CA 2.024 64.199 62.300 -0.207 0.000 1.035 36 V CB -1.220 30.309 31.823 -0.490 0.000 0.658 36 V HN 0.399 nan 8.190 nan 0.000 0.452 37 G N -0.309 108.469 108.800 -0.037 0.000 2.418 37 G HA2 -0.194 3.770 3.960 0.007 0.000 0.217 37 G HA3 -0.194 3.770 3.960 0.007 0.000 0.217 37 G C 1.650 176.549 174.900 -0.001 0.000 1.158 37 G CA 1.194 46.295 45.100 0.002 0.000 0.771 37 G HN 0.386 nan 8.290 nan 0.000 0.545 38 V N 0.098 120.040 119.914 0.046 0.000 2.515 38 V HA -0.166 3.958 4.120 0.007 0.000 0.250 38 V C 2.901 178.917 176.094 -0.129 0.000 1.058 38 V CA 1.506 63.798 62.300 -0.014 0.000 1.064 38 V CB -0.317 31.490 31.823 -0.028 0.000 0.675 38 V HN 0.618 nan 8.190 nan 0.000 0.461 39 C N -0.249 118.966 119.300 -0.141 0.000 2.462 39 C HA -0.098 4.366 4.460 0.007 0.000 0.278 39 C C 2.698 177.552 174.990 -0.226 0.000 1.253 39 C CA 1.277 60.172 59.018 -0.204 0.000 1.713 39 C CB -0.771 26.858 27.740 -0.186 0.000 2.049 39 C HN 0.388 nan 8.230 nan 0.000 0.477 40 V N 1.838 121.653 119.914 -0.165 0.000 2.407 40 V HA -0.141 3.983 4.120 0.007 0.000 0.248 40 V C 2.927 178.958 176.094 -0.105 0.000 1.055 40 V CA 2.221 64.455 62.300 -0.109 0.000 1.049 40 V CB -1.367 30.415 31.823 -0.070 0.000 0.662 40 V HN 0.723 nan 8.190 nan 0.000 0.455 41 A N -0.183 122.567 122.820 -0.116 0.000 1.873 41 A HA -0.213 4.111 4.320 0.007 0.000 0.215 41 A C 2.384 179.862 177.584 -0.177 0.000 1.186 41 A CA 1.715 53.690 52.037 -0.104 0.000 0.616 41 A CB -0.536 18.420 19.000 -0.074 0.000 0.823 41 A HN 0.456 nan 8.150 nan 0.000 0.442 42 R N -0.591 119.735 120.500 -0.291 0.000 2.127 42 R HA -0.055 4.290 4.340 0.007 0.000 0.238 42 R C 1.470 177.494 176.300 -0.460 0.000 1.134 42 R CA 1.228 57.037 56.100 -0.486 0.000 0.975 42 R CB -0.478 29.376 30.300 -0.743 0.000 0.865 42 R HN 0.509 nan 8.270 nan 0.000 0.447 43 L N -0.207 120.718 121.223 -0.497 0.000 2.650 43 L HA 0.054 4.398 4.340 0.007 0.000 0.235 43 L C 1.219 177.779 176.870 -0.518 0.000 1.149 43 L CA 0.563 54.955 54.840 -0.747 0.000 0.887 43 L CB -0.049 41.121 42.059 -1.481 0.000 1.021 43 L HN 0.500 nan 8.230 nan 0.000 0.441 44 G N -0.565 108.127 108.800 -0.181 0.000 2.176 44 G HA2 -0.230 3.734 3.960 0.007 0.000 0.253 44 G HA3 -0.230 3.734 3.960 0.007 0.000 0.253 44 G C 0.609 175.608 174.900 0.164 0.000 0.979 44 G CA -0.151 44.966 45.100 0.028 0.000 0.641 44 G HN 0.527 nan 8.290 nan 0.000 0.530 45 G N -0.368 108.587 108.800 0.257 0.000 2.606 45 G HA2 0.477 4.441 3.960 0.007 0.000 0.252 45 G HA3 0.477 4.441 3.960 0.007 0.000 0.252 45 G C -0.108 174.830 174.900 0.063 0.000 1.206 45 G CA 0.320 45.569 45.100 0.249 0.000 0.861 45 G HN 0.535 nan 8.290 nan 0.000 0.561 46 E N -0.636 119.569 120.200 0.008 0.000 2.081 46 E HA 0.377 4.731 4.350 0.007 0.000 0.281 46 E C -0.999 175.524 176.600 -0.129 0.000 0.986 46 E CA -0.631 55.736 56.400 -0.055 0.000 0.796 46 E CB 0.742 30.409 29.700 -0.055 0.000 1.085 46 E HN 0.352 nan 8.360 nan 0.000 0.398 47 C N 3.723 122.930 119.300 -0.154 0.000 2.563 47 C HA 0.890 5.354 4.460 0.007 0.000 0.314 47 C C -0.014 174.807 174.990 -0.281 0.000 1.199 47 C CA -0.133 58.756 59.018 -0.215 0.000 1.564 47 C CB 0.803 28.469 27.740 -0.122 0.000 2.173 47 C HN 0.863 nan 8.230 nan 0.000 0.485 48 G N 3.090 111.648 108.800 -0.403 0.000 2.590 48 G HA2 0.616 4.580 3.960 0.007 0.000 0.310 48 G HA3 0.616 4.580 3.960 0.007 0.000 0.310 48 G C -1.504 173.441 174.900 0.075 0.000 1.347 48 G CA -0.296 44.625 45.100 -0.299 0.000 0.963 48 G HN 0.708 nan 8.290 nan 0.000 0.494 49 F N 2.845 122.746 119.950 -0.081 0.000 2.410 49 F HA 0.665 5.198 4.527 0.010 0.000 0.349 49 F C -0.030 175.853 175.800 0.138 0.000 1.117 49 F CA -1.055 56.883 58.000 -0.105 0.000 1.104 49 F CB 1.052 39.677 39.000 -0.625 0.000 1.122 49 F HN 0.220 nan 8.300 nan 0.000 0.483 50 I N 6.285 126.694 120.570 -0.268 0.000 2.355 50 I HA 0.689 4.863 4.170 0.007 0.000 0.288 50 I C 0.248 176.151 176.117 -0.356 0.000 0.999 50 I CA -0.264 60.983 61.300 -0.089 0.000 1.163 50 I CB 0.939 38.927 38.000 -0.021 0.000 1.316 50 I HN 0.778 nan 8.210 nan 0.000 0.454 51 G N 4.619 113.416 108.800 -0.004 0.000 2.427 51 G HA2 0.480 4.445 3.960 0.007 0.000 0.306 51 G HA3 0.480 4.445 3.960 0.007 0.000 0.306 51 G C -2.009 173.042 174.900 0.251 0.000 1.280 51 G CA -0.382 44.783 45.100 0.107 0.000 0.837 51 G HN 0.532 nan 8.290 nan 0.000 0.482 52 C N -0.581 118.874 119.300 0.259 0.000 2.802 52 C HA 0.962 5.426 4.460 0.007 0.000 0.307 52 C C -0.356 174.743 174.990 0.182 0.000 1.222 52 C CA -0.404 58.732 59.018 0.196 0.000 1.580 52 C CB 0.827 28.662 27.740 0.158 0.000 2.119 52 C HN 0.753 nan 8.230 nan 0.000 0.479 53 L N 0.999 122.292 121.223 0.117 0.000 2.582 53 L HA 0.592 4.936 4.340 0.007 0.000 0.257 53 L C 0.371 177.257 176.870 0.028 0.000 0.974 53 L CA -0.345 54.539 54.840 0.072 0.000 0.851 53 L CB 1.724 43.838 42.059 0.092 0.000 1.424 53 L HN 0.869 nan 8.230 nan 0.000 0.412 54 G N -0.853 107.945 108.800 -0.003 0.000 2.606 54 G HA2 0.147 4.111 3.960 0.007 0.000 0.252 54 G HA3 0.147 4.111 3.960 0.007 0.000 0.252 54 G C -0.077 174.827 174.900 0.008 0.000 1.206 54 G CA -0.054 45.037 45.100 -0.014 0.000 0.861 54 G HN 0.712 nan 8.290 nan 0.000 0.561 55 D N -0.084 120.320 120.400 0.007 0.000 2.663 55 D HA 0.077 4.721 4.640 0.007 0.000 0.243 55 D C 0.369 176.676 176.300 0.012 0.000 1.218 55 D CA -0.405 53.603 54.000 0.014 0.000 0.846 55 D CB -0.283 40.524 40.800 0.013 0.000 1.014 55 D HN 0.422 nan 8.370 nan 0.000 0.476 56 D N -2.165 118.242 120.400 0.011 0.000 2.564 56 D HA 0.211 4.855 4.640 0.007 0.000 0.273 56 D C 1.269 177.581 176.300 0.021 0.000 1.192 56 D CA 0.107 54.113 54.000 0.010 0.000 1.080 56 D CB -0.267 40.533 40.800 0.001 0.000 1.160 56 D HN -0.017 nan 8.370 nan 0.000 0.607 57 D N -0.385 120.024 120.400 0.015 0.000 2.120 57 D HA -0.141 4.504 4.640 0.007 0.000 0.191 57 D C 2.013 178.349 176.300 0.059 0.000 0.994 57 D CA 3.126 57.139 54.000 0.021 0.000 0.838 57 D CB -1.106 39.688 40.800 -0.010 0.000 0.976 57 D HN 0.582 nan 8.370 nan 0.000 0.447 58 A N 0.478 123.326 122.820 0.047 0.000 1.948 58 A HA 0.206 4.531 4.320 0.007 0.000 0.220 58 A C 2.749 180.396 177.584 0.104 0.000 1.177 58 A CA 2.623 54.717 52.037 0.096 0.000 0.636 58 A CB -1.323 17.706 19.000 0.049 0.000 0.815 58 A HN 0.774 nan 8.150 nan 0.000 0.449 59 G N -0.607 108.226 108.800 0.055 0.000 2.552 59 G HA2 -0.264 3.701 3.960 0.007 0.000 0.216 59 G HA3 -0.264 3.701 3.960 0.007 0.000 0.216 59 G C 1.686 176.603 174.900 0.030 0.000 1.240 59 G CA 1.150 46.272 45.100 0.035 0.000 0.796 59 G HN 0.516 nan 8.290 nan 0.000 0.568 60 R N -0.576 119.952 120.500 0.047 0.000 2.105 60 R HA -0.051 4.294 4.340 0.007 0.000 0.239 60 R C 2.240 178.568 176.300 0.048 0.000 1.135 60 R CA 1.344 57.469 56.100 0.043 0.000 0.967 60 R CB -0.709 29.621 30.300 0.050 0.000 0.861 60 R HN 0.420 nan 8.270 nan 0.000 0.442 61 F N 1.048 120.959 119.950 -0.065 0.000 2.026 61 F HA -0.195 4.336 4.527 0.007 0.000 0.296 61 F C 1.679 177.391 175.800 -0.146 0.000 1.133 61 F CA 1.613 59.560 58.000 -0.088 0.000 1.188 61 F CB -0.623 38.327 39.000 -0.082 0.000 0.968 61 F HN -0.087 nan 8.300 nan 0.000 0.476 62 L N 0.190 121.146 121.223 -0.445 0.000 2.042 62 L HA -0.239 4.105 4.340 0.007 0.000 0.210 62 L C 2.791 179.272 176.870 -0.648 0.000 1.076 62 L CA 1.797 56.217 54.840 -0.701 0.000 0.749 62 L CB -0.799 40.993 42.059 -0.445 0.000 0.893 62 L HN 0.194 nan 8.230 nan 0.000 0.432 63 R N 0.231 120.558 120.500 -0.288 0.000 2.082 63 R HA -0.282 4.062 4.340 0.007 0.000 0.234 63 R C 2.374 178.605 176.300 -0.115 0.000 1.136 63 R CA 2.200 58.248 56.100 -0.086 0.000 0.935 63 R CB -0.291 30.013 30.300 0.006 0.000 0.842 63 R HN 0.227 nan 8.270 nan 0.000 0.430 64 Q N 0.344 120.053 119.800 -0.150 0.000 2.112 64 Q HA -0.147 4.198 4.340 0.007 0.000 0.206 64 Q C 1.991 177.875 176.000 -0.194 0.000 0.987 64 Q CA 2.300 58.030 55.803 -0.123 0.000 0.858 64 Q CB -0.343 28.338 28.738 -0.093 0.000 0.905 64 Q HN 0.307 nan 8.270 nan 0.000 0.420 65 V N 0.208 119.876 119.914 -0.410 0.000 2.392 65 V HA -0.244 3.880 4.120 0.007 0.000 0.249 65 V C 1.904 177.822 176.094 -0.294 0.000 1.059 65 V CA 1.784 63.816 62.300 -0.447 0.000 1.051 65 V CB -0.700 30.679 31.823 -0.740 0.000 0.658 65 V HN 0.326 nan 8.190 nan 0.000 0.455 66 F N 0.439 120.256 119.950 -0.222 0.000 2.102 66 F HA -0.174 4.357 4.527 0.007 0.000 0.298 66 F C 2.574 178.310 175.800 -0.107 0.000 1.105 66 F CA 1.507 59.404 58.000 -0.172 0.000 1.239 66 F CB -0.965 37.925 39.000 -0.184 0.000 0.991 66 F HN 0.178 nan 8.300 nan 0.000 0.474 67 Q N -0.107 119.753 119.800 0.100 0.000 2.050 67 Q HA -0.205 4.140 4.340 0.007 0.000 0.202 67 Q C 1.572 177.587 176.000 0.026 0.000 0.980 67 Q CA 1.693 57.528 55.803 0.053 0.000 0.840 67 Q CB -0.330 28.428 28.738 0.033 0.000 0.898 67 Q HN 0.282 nan 8.270 nan 0.000 0.424 68 D N -0.154 120.244 120.400 -0.003 0.000 2.384 68 D HA -0.083 4.561 4.640 0.007 0.000 0.222 68 D C 0.826 177.137 176.300 0.017 0.000 0.976 68 D CA 0.735 54.736 54.000 0.000 0.000 0.915 68 D CB -0.080 40.705 40.800 -0.024 0.000 0.896 68 D HN 0.239 nan 8.370 nan 0.000 0.523 69 N N -0.870 117.838 118.700 0.012 0.000 2.171 69 N HA 0.113 4.857 4.740 0.007 0.000 0.212 69 N C 0.828 176.340 175.510 0.005 0.000 1.184 69 N CA 0.517 53.568 53.050 0.002 0.000 0.888 69 N CB 1.673 40.142 38.487 -0.030 0.000 1.038 69 N HN 0.125 nan 8.380 nan 0.000 0.517 70 G N 1.227 110.041 108.800 0.023 0.000 2.165 70 G HA2 -0.220 3.745 3.960 0.007 0.000 0.226 70 G HA3 -0.220 3.745 3.960 0.007 0.000 0.226 70 G C -0.282 174.618 174.900 0.000 0.000 1.035 70 G CA -0.172 44.936 45.100 0.013 0.000 0.744 70 G HN 0.116 nan 8.290 nan 0.000 0.501 71 V N 0.955 120.882 119.914 0.022 0.000 2.350 71 V HA 0.407 4.531 4.120 0.007 0.000 0.276 71 V C 0.520 176.597 176.094 -0.029 0.000 1.028 71 V CA -0.422 61.865 62.300 -0.020 0.000 0.860 71 V CB 1.564 33.388 31.823 0.001 0.000 0.990 71 V HN 0.470 nan 8.190 nan 0.000 0.453 72 D N 4.071 124.442 120.400 -0.047 0.000 2.450 72 D HA 0.090 4.734 4.640 0.007 0.000 0.247 72 D C 0.711 177.043 176.300 0.053 0.000 1.162 72 D CA 0.125 54.130 54.000 0.007 0.000 0.879 72 D CB 1.409 42.206 40.800 -0.005 0.000 1.163 72 D HN 0.435 nan 8.370 nan 0.000 0.472 73 V N 1.002 120.966 119.914 0.083 0.000 3.121 73 V HA 0.163 4.287 4.120 0.007 0.000 0.344 73 V C 1.402 177.576 176.094 0.133 0.000 1.390 73 V CA -0.010 62.359 62.300 0.115 0.000 1.177 73 V CB -0.193 31.689 31.823 0.098 0.000 1.163 73 V HN 0.528 nan 8.190 nan 0.000 0.484 74 T N 1.117 115.756 114.554 0.142 0.000 2.759 74 T HA -0.072 4.283 4.350 0.007 0.000 0.269 74 T C 0.999 175.557 174.700 -0.237 0.000 1.042 74 T CA 2.280 64.359 62.100 -0.035 0.000 1.140 74 T CB -0.452 68.398 68.868 -0.029 0.000 0.864 74 T HN 0.610 nan 8.240 nan 0.000 0.455 75 F N 0.450 120.496 119.950 0.161 0.000 2.639 75 F HA 0.418 4.950 4.527 0.007 0.000 0.300 75 F C 0.203 176.086 175.800 0.139 0.000 1.109 75 F CA -0.959 57.115 58.000 0.122 0.000 1.335 75 F CB 0.059 39.118 39.000 0.099 0.000 1.014 75 F HN 0.042 nan 8.300 nan 0.000 0.537 76 L N 2.642 124.023 121.223 0.262 0.000 2.255 76 L HA 0.449 4.793 4.340 0.007 0.000 0.289 76 L C 0.198 177.172 176.870 0.174 0.000 1.046 76 L CA -0.601 54.412 54.840 0.288 0.000 0.816 76 L CB 0.323 42.579 42.059 0.329 0.000 1.197 76 L HN 0.256 nan 8.230 nan 0.000 0.427 77 R N 4.142 124.737 120.500 0.158 0.000 2.604 77 R HA 0.744 5.088 4.340 0.007 0.000 0.287 77 R C -1.597 174.764 176.300 0.102 0.000 0.970 77 R CA -0.852 55.309 56.100 0.101 0.000 0.946 77 R CB 1.174 31.521 30.300 0.077 0.000 1.127 77 R HN 0.543 nan 8.270 nan 0.000 0.473 78 L N 2.773 124.038 121.223 0.070 0.000 2.294 78 L HA 0.306 4.650 4.340 0.007 0.000 0.283 78 L C -0.688 176.204 176.870 0.037 0.000 1.015 78 L CA -0.223 54.650 54.840 0.056 0.000 0.831 78 L CB 1.411 43.498 42.059 0.048 0.000 1.217 78 L HN 0.678 nan 8.230 nan 0.000 0.420 79 D N 2.012 122.428 120.400 0.028 0.000 2.274 79 D HA 0.386 5.030 4.640 0.007 0.000 0.239 79 D C 0.776 177.074 176.300 -0.003 0.000 1.104 79 D CA -0.102 53.908 54.000 0.017 0.000 0.840 79 D CB 2.207 43.020 40.800 0.022 0.000 1.100 79 D HN 0.585 nan 8.370 nan 0.000 0.477 80 A N 3.864 126.686 122.820 0.003 0.000 2.015 80 A HA -0.133 4.192 4.320 0.007 0.000 0.219 80 A C 1.331 178.908 177.584 -0.012 0.000 1.163 80 A CA 0.948 52.984 52.037 -0.003 0.000 0.646 80 A CB 0.012 19.014 19.000 0.004 0.000 0.806 80 A HN 0.563 nan 8.150 nan 0.000 0.448 81 D N -0.440 119.955 120.400 -0.008 0.000 2.371 81 D HA 0.088 4.732 4.640 0.007 0.000 0.234 81 D C 0.171 176.441 176.300 -0.051 0.000 1.049 81 D CA 0.435 54.430 54.000 -0.010 0.000 0.907 81 D CB 0.175 40.986 40.800 0.019 0.000 0.891 81 D HN 0.181 nan 8.370 nan 0.000 0.531 82 L N 0.231 121.402 121.223 -0.086 0.000 2.279 82 L HA 0.414 4.758 4.340 0.007 0.000 0.262 82 L C 0.342 177.144 176.870 -0.112 0.000 1.019 82 L CA -0.543 54.196 54.840 -0.169 0.000 0.823 82 L CB 1.777 43.668 42.059 -0.280 0.000 1.358 82 L HN -0.185 nan 8.230 nan 0.000 0.432 83 T N -2.386 112.091 114.554 -0.129 0.000 2.879 83 T HA 0.550 4.904 4.350 0.007 0.000 0.290 83 T C -0.187 174.475 174.700 -0.064 0.000 0.993 83 T CA -0.616 61.441 62.100 -0.072 0.000 0.975 83 T CB 1.225 70.062 68.868 -0.052 0.000 0.981 83 T HN 0.374 nan 8.240 nan 0.000 0.439 84 S N 2.304 117.986 115.700 -0.030 0.000 2.564 84 S HA 0.558 5.032 4.470 0.007 0.000 0.278 84 S C 0.981 175.582 174.600 0.002 0.000 1.333 84 S CA -0.746 57.450 58.200 -0.007 0.000 1.048 84 S CB 0.421 63.629 63.200 0.013 0.000 0.900 84 S HN 1.137 nan 8.310 nan 0.000 0.505 85 A N 2.636 125.464 122.820 0.014 0.000 2.507 85 A HA 0.475 4.799 4.320 0.007 0.000 0.235 85 A C -0.281 177.318 177.584 0.024 0.000 1.070 85 A CA -0.246 51.806 52.037 0.025 0.000 0.768 85 A CB 0.003 19.026 19.000 0.039 0.000 1.011 85 A HN 0.699 nan 8.150 nan 0.000 0.502 86 V N 2.967 122.896 119.914 0.024 0.000 2.655 86 V HA 0.458 4.583 4.120 0.007 0.000 0.301 86 V C -0.634 175.459 176.094 -0.001 0.000 1.082 86 V CA -0.449 61.850 62.300 -0.001 0.000 0.899 86 V CB 1.020 32.828 31.823 -0.025 0.000 1.014 86 V HN 1.059 nan 8.190 nan 0.000 0.429 87 L N 3.181 124.392 121.223 -0.020 0.000 2.256 87 L HA 0.884 5.228 4.340 0.007 0.000 0.261 87 L C -0.698 176.114 176.870 -0.096 0.000 1.022 87 L CA -0.920 53.893 54.840 -0.044 0.000 0.828 87 L CB 1.762 43.796 42.059 -0.042 0.000 1.374 87 L HN 0.445 nan 8.230 nan 0.000 0.436 88 I N 0.821 121.326 120.570 -0.109 0.000 2.468 88 I HA 0.388 4.562 4.170 0.007 0.000 0.285 88 I C -0.823 175.270 176.117 -0.041 0.000 1.039 88 I CA -0.985 60.217 61.300 -0.164 0.000 1.074 88 I CB 2.013 39.840 38.000 -0.289 0.000 1.228 88 I HN 0.334 nan 8.210 nan 0.000 0.436 89 V N 6.497 126.418 119.914 0.011 0.000 2.446 89 V HA 0.141 4.266 4.120 0.007 0.000 0.276 89 V C 0.014 176.085 176.094 -0.039 0.000 1.030 89 V CA 0.043 62.333 62.300 -0.017 0.000 1.033 89 V CB -0.241 31.590 31.823 0.014 0.000 0.993 89 V HN 0.965 nan 8.190 nan 0.000 0.477 99 F N 1.050 120.904 119.950 -0.160 0.000 2.522 99 F HA 0.723 5.254 4.527 0.008 0.000 0.324 99 F C 0.658 176.143 175.800 -0.524 0.000 1.077 99 F CA -0.634 57.150 58.000 -0.361 0.000 0.944 99 F CB 2.043 40.752 39.000 -0.485 0.000 1.175 99 F HN 0.011 nan 8.300 nan 0.000 0.468 100 T N 2.413 116.776 114.554 -0.319 0.000 2.930 100 T HA 0.370 4.725 4.350 0.007 0.000 0.313 100 T C -1.141 173.371 174.700 -0.313 0.000 1.019 100 T CA -0.540 61.390 62.100 -0.283 0.000 1.004 100 T CB -0.140 68.666 68.868 -0.103 0.000 0.987 100 T HN 0.194 nan 8.240 nan 0.000 0.456 101 Y N 2.739 123.078 120.300 0.063 0.000 2.346 101 Y HA 0.283 4.839 4.550 0.011 0.000 0.330 101 Y C 0.866 176.773 175.900 0.011 0.000 1.178 101 Y CA -1.089 57.025 58.100 0.022 0.000 1.331 101 Y CB 0.500 38.968 38.460 0.014 0.000 1.253 101 Y HN 0.376 nan 8.280 nan 0.000 0.529 102 L N 1.767 123.062 121.223 0.121 0.000 2.467 102 L HA 0.169 4.513 4.340 0.007 0.000 0.213 102 L C 0.216 177.122 176.870 0.059 0.000 1.053 102 L CA 0.299 55.177 54.840 0.064 0.000 0.847 102 L CB -0.294 41.774 42.059 0.015 0.000 1.075 102 L HN 0.352 nan 8.230 nan 0.000 0.479 103 V N 0.131 120.080 119.914 0.057 0.000 2.432 103 V HA 0.294 4.418 4.120 0.007 0.000 0.271 103 V C 1.817 177.931 176.094 0.033 0.000 1.046 103 V CA 0.363 62.681 62.300 0.032 0.000 0.945 103 V CB -0.080 31.751 31.823 0.013 0.000 0.992 103 V HN 0.575 nan 8.190 nan 0.000 0.471 104 H N 5.625 124.712 119.070 0.028 0.000 2.393 104 H HA -0.045 4.515 4.556 0.007 0.000 0.300 104 H C 0.194 175.534 175.328 0.019 0.000 1.043 104 H CA 2.185 58.249 56.048 0.026 0.000 1.205 104 H CB -2.203 27.577 29.762 0.031 0.000 1.411 104 H HN 0.698 nan 8.280 nan 0.000 0.560 105 P HA 0.155 nan 4.420 nan 0.000 0.218 105 P C 0.709 178.044 177.300 0.059 0.000 1.149 105 P CA 1.627 64.777 63.100 0.083 0.000 0.817 105 P CB -0.244 31.564 31.700 0.180 0.000 0.785 106 G N -0.467 108.331 108.800 -0.003 0.000 3.414 106 G HA2 -0.039 3.925 3.960 0.007 0.000 0.504 106 G HA3 -0.039 3.925 3.960 0.007 0.000 0.504 106 G C 0.941 175.813 174.900 -0.046 0.000 0.936 106 G CA -0.230 44.858 45.100 -0.020 0.000 0.748 106 G HN 0.338 nan 8.290 nan 0.000 0.408 107 A N 2.543 125.287 122.820 -0.126 0.000 1.971 107 A HA -0.162 4.162 4.320 0.007 0.000 0.222 107 A C 2.258 179.845 177.584 0.006 0.000 1.182 107 A CA 2.610 54.534 52.037 -0.189 0.000 0.649 107 A CB -0.424 18.503 19.000 -0.121 0.000 0.818 107 A HN 1.439 nan 8.150 nan 0.000 0.458 108 D N -0.105 120.340 120.400 0.075 0.000 2.265 108 D HA -0.147 4.497 4.640 0.007 0.000 0.208 108 D C 1.579 177.968 176.300 0.149 0.000 0.977 108 D CA 1.642 55.724 54.000 0.137 0.000 0.871 108 D CB -1.423 39.461 40.800 0.141 0.000 0.925 108 D HN 0.555 nan 8.370 nan 0.000 0.485 109 T N -3.579 111.085 114.554 0.182 0.000 3.148 109 T HA -0.061 4.293 4.350 0.007 0.000 0.253 109 T C 1.021 175.889 174.700 0.279 0.000 1.134 109 T CA 0.106 62.321 62.100 0.191 0.000 1.051 109 T CB -0.496 68.468 68.868 0.159 0.000 0.959 109 T HN 0.077 nan 8.240 nan 0.000 0.525 110 Y N 0.843 121.151 120.300 0.013 0.000 2.482 110 Y HA 0.473 5.029 4.550 0.011 0.000 0.270 110 Y C 1.400 177.311 175.900 0.019 0.000 1.152 110 Y CA -1.793 56.316 58.100 0.014 0.000 1.292 110 Y CB -0.472 38.000 38.460 0.021 0.000 1.070 110 Y HN 0.126 nan 8.280 nan 0.000 0.528 111 V N 1.416 121.428 119.914 0.164 0.000 2.901 111 V HA 0.270 4.394 4.120 0.007 0.000 0.307 111 V C 0.294 176.417 176.094 0.048 0.000 1.084 111 V CA 0.457 62.817 62.300 0.100 0.000 1.184 111 V CB 0.837 32.707 31.823 0.077 0.000 0.941 111 V HN 0.397 nan 8.190 nan 0.000 0.493 112 S N 4.454 120.172 115.700 0.031 0.000 2.638 112 S HA 0.608 5.082 4.470 0.007 0.000 0.274 112 S C -2.298 172.294 174.600 -0.014 0.000 1.157 112 S CA -0.894 57.304 58.200 -0.004 0.000 0.826 112 S CB 1.792 64.983 63.200 -0.015 0.000 1.139 112 S HN 0.447 nan 8.310 nan 0.000 0.474 113 P HA -0.147 nan 4.420 nan 0.000 0.219 113 P C 1.211 178.480 177.300 -0.052 0.000 1.145 113 P CA 1.393 64.461 63.100 -0.054 0.000 0.813 113 P CB 0.006 31.667 31.700 -0.064 0.000 0.771 114 Q N -0.901 118.881 119.800 -0.030 0.000 2.230 114 Q HA -0.144 4.200 4.340 0.007 0.000 0.202 114 Q C 1.087 177.089 176.000 0.003 0.000 0.963 114 Q CA 1.299 57.090 55.803 -0.020 0.000 0.866 114 Q CB -0.443 28.291 28.738 -0.007 0.000 0.931 114 Q HN 0.409 nan 8.270 nan 0.000 0.452 115 D N -0.271 120.142 120.400 0.021 0.000 2.363 115 D HA -0.028 4.616 4.640 0.007 0.000 0.220 115 D C -0.486 175.842 176.300 0.046 0.000 0.994 115 D CA 0.195 54.242 54.000 0.078 0.000 0.890 115 D CB 0.228 41.079 40.800 0.085 0.000 0.906 115 D HN 0.003 nan 8.370 nan 0.000 0.530 116 L N 1.435 122.603 121.223 -0.091 0.000 2.416 116 L HA 0.272 4.616 4.340 0.007 0.000 0.272 116 L C -2.006 174.513 176.870 -0.586 0.000 1.161 116 L CA -1.781 52.873 54.840 -0.310 0.000 0.845 116 L CB 0.052 41.956 42.059 -0.258 0.000 1.119 116 L HN -0.114 nan 8.230 nan 0.000 0.464 117 P HA 0.401 nan 4.420 nan 0.000 0.287 117 P C -2.642 173.826 177.300 -1.387 0.000 1.270 117 P CA -1.928 60.245 63.100 -1.544 0.000 0.844 117 P CB 0.295 30.432 31.700 -2.605 0.000 1.068 118 P HA 0.098 nan 4.420 nan 0.000 0.265 118 P C -0.787 176.107 177.300 -0.677 0.000 1.193 118 P CA 0.598 63.351 63.100 -0.578 0.000 0.765 118 P CB 0.083 31.633 31.700 -0.249 0.000 0.823 119 F N 2.513 122.326 119.950 -0.229 0.000 2.403 119 F HA 0.550 5.080 4.527 0.005 0.000 0.326 119 F C 1.293 177.052 175.800 -0.069 0.000 1.081 119 F CA -0.274 57.626 58.000 -0.166 0.000 1.041 119 F CB 1.100 39.975 39.000 -0.208 0.000 1.234 119 F HN 0.089 nan 8.300 nan 0.000 0.503 120 R N 0.132 120.779 120.500 0.246 0.000 2.854 120 R HA 0.307 4.651 4.340 0.007 0.000 0.271 120 R C -0.882 175.433 176.300 0.025 0.000 0.994 120 R CA -1.119 55.050 56.100 0.115 0.000 0.945 120 R CB 1.933 32.326 30.300 0.156 0.000 1.194 120 R HN 0.637 nan 8.270 nan 0.000 0.476 121 Q N 1.412 121.152 119.800 -0.100 0.000 2.349 121 Q HA -0.100 4.244 4.340 0.007 0.000 0.287 121 Q C -0.622 175.245 176.000 -0.222 0.000 1.044 121 Q CA 0.729 56.328 55.803 -0.340 0.000 0.918 121 Q CB 0.266 28.678 28.738 -0.544 0.000 1.242 121 Q HN 0.644 nan 8.270 nan 0.000 0.405 122 Y N -0.766 119.480 120.300 -0.091 0.000 4.929 122 Y HA -0.317 4.237 4.550 0.007 0.000 0.253 122 Y C -0.192 175.771 175.900 0.106 0.000 0.946 122 Y CA 1.121 59.226 58.100 0.007 0.000 1.905 122 Y CB -1.796 36.744 38.460 0.134 0.000 1.400 122 Y HN 0.649 nan 8.280 nan 0.000 0.531 123 E N -0.809 119.504 120.200 0.188 0.000 2.342 123 E HA 0.277 4.631 4.350 0.007 0.000 0.257 123 E C -0.349 176.381 176.600 0.216 0.000 1.150 123 E CA -0.486 56.093 56.400 0.298 0.000 0.926 123 E CB 0.560 30.489 29.700 0.381 0.000 1.074 123 E HN 0.226 nan 8.360 nan 0.000 0.449 124 W N 1.090 122.561 121.300 0.284 0.000 2.606 124 W HA 0.377 5.040 4.660 0.006 0.000 0.332 124 W C -0.863 175.847 176.519 0.318 0.000 1.052 124 W CA -0.529 56.980 57.345 0.274 0.000 1.223 124 W CB 0.917 30.488 29.460 0.184 0.000 1.383 124 W HN 0.325 nan 8.180 nan 0.000 0.524 125 F N 4.669 124.825 119.950 0.344 0.000 2.482 125 F HA 0.477 5.007 4.527 0.006 0.000 0.331 125 F C -1.303 174.741 175.800 0.408 0.000 1.115 125 F CA -1.466 56.678 58.000 0.240 0.000 0.955 125 F CB 0.769 39.709 39.000 -0.101 0.000 1.136 125 F HN 0.302 nan 8.300 nan 0.000 0.452 126 Y N 7.985 128.116 120.300 -0.282 0.000 2.446 126 Y HA 0.699 5.256 4.550 0.013 0.000 0.345 126 Y C -1.804 174.013 175.900 -0.137 0.000 0.984 126 Y CA -1.500 56.555 58.100 -0.075 0.000 1.058 126 Y CB 1.391 39.830 38.460 -0.035 0.000 1.220 126 Y HN 0.595 nan 8.280 nan 0.000 0.455 127 F N 2.107 121.357 119.950 -1.167 0.000 2.744 127 F HA 0.740 5.267 4.527 0.001 0.000 0.311 127 F C -1.609 173.855 175.800 -0.561 0.000 1.144 127 F CA -0.515 57.047 58.000 -0.730 0.000 0.938 127 F CB 0.602 39.500 39.000 -0.170 0.000 1.292 127 F HN 0.553 nan 8.300 nan 0.000 0.444 128 S N -0.070 115.474 115.700 -0.260 0.000 2.740 128 S HA 0.530 5.004 4.470 0.007 0.000 0.300 128 S C 0.381 175.093 174.600 0.186 0.000 1.147 128 S CA -0.121 57.914 58.200 -0.274 0.000 0.871 128 S CB 0.987 64.063 63.200 -0.207 0.000 1.173 128 S HN 1.378 nan 8.310 nan 0.000 0.510 129 S N 0.350 116.153 115.700 0.173 0.000 2.442 129 S HA -0.055 4.419 4.470 0.007 0.000 0.236 129 S C 1.687 176.495 174.600 0.348 0.000 1.007 129 S CA 0.932 59.386 58.200 0.422 0.000 0.965 129 S CB -1.055 62.387 63.200 0.405 0.000 0.773 129 S HN 0.634 nan 8.310 nan 0.000 0.504 130 I N 2.195 122.879 120.570 0.190 0.000 2.286 130 I HA -0.086 4.089 4.170 0.007 0.000 0.248 130 I C 2.770 178.914 176.117 0.046 0.000 1.115 130 I CA 1.194 62.542 61.300 0.080 0.000 1.392 130 I CB -0.941 37.092 38.000 0.055 0.000 1.065 130 I HN 0.480 nan 8.210 nan 0.000 0.418 131 G N 0.735 109.617 108.800 0.138 0.000 2.534 131 G HA2 -0.073 3.891 3.960 0.007 0.000 0.217 131 G HA3 -0.073 3.891 3.960 0.007 0.000 0.217 131 G C 1.602 176.565 174.900 0.106 0.000 1.128 131 G CA 0.172 45.350 45.100 0.131 0.000 0.784 131 G HN 0.300 nan 8.290 nan 0.000 0.542 132 L N 1.221 122.539 121.223 0.158 0.000 2.446 132 L HA 0.037 4.381 4.340 0.007 0.000 0.219 132 L C 3.127 179.871 176.870 -0.210 0.000 1.116 132 L CA 1.003 55.931 54.840 0.146 0.000 0.844 132 L CB -0.654 41.668 42.059 0.440 0.000 0.970 132 L HN 0.321 nan 8.230 nan 0.000 0.457 133 T N -2.249 111.951 114.554 -0.590 0.000 2.555 133 T HA -0.149 4.206 4.350 0.007 0.000 0.264 133 T C 0.545 174.887 174.700 -0.597 0.000 1.083 133 T CA 0.914 62.300 62.100 -1.190 0.000 1.179 133 T CB -0.426 67.828 68.868 -1.024 0.000 0.863 133 T HN 0.097 nan 8.240 nan 0.000 0.412 134 D N 0.492 120.695 120.400 -0.329 0.000 2.193 134 D HA 0.439 5.083 4.640 0.007 0.000 0.249 134 D C 1.283 177.509 176.300 -0.123 0.000 1.034 134 D CA -0.774 53.112 54.000 -0.189 0.000 0.902 134 D CB 1.016 41.740 40.800 -0.127 0.000 1.182 134 D HN -0.025 nan 8.370 nan 0.000 0.436 135 R N 2.314 122.753 120.500 -0.102 0.000 2.179 135 R HA -0.183 4.161 4.340 0.007 0.000 0.238 135 R C -0.924 175.324 176.300 -0.087 0.000 1.119 135 R CA 1.779 57.829 56.100 -0.083 0.000 0.915 135 R CB -2.247 28.005 30.300 -0.081 0.000 0.870 135 R HN 0.448 nan 8.270 nan 0.000 0.432 136 P HA -0.209 nan 4.420 nan 0.000 0.212 136 P C 1.315 178.581 177.300 -0.057 0.000 1.174 136 P CA 2.405 65.438 63.100 -0.112 0.000 0.934 136 P CB -0.351 31.238 31.700 -0.184 0.000 0.791 137 A N -0.354 122.447 122.820 -0.032 0.000 1.884 137 A HA -0.333 3.992 4.320 0.007 0.000 0.219 137 A C 2.421 179.999 177.584 -0.009 0.000 1.197 137 A CA 2.601 54.637 52.037 -0.001 0.000 0.637 137 A CB -1.526 17.484 19.000 0.017 0.000 0.827 137 A HN 0.071 nan 8.150 nan 0.000 0.450 138 R N -0.413 120.075 120.500 -0.019 0.000 2.113 138 R HA -0.259 4.085 4.340 0.007 0.000 0.244 138 R C 2.035 178.318 176.300 -0.029 0.000 1.142 138 R CA 2.239 58.338 56.100 -0.002 0.000 0.953 138 R CB -0.327 29.975 30.300 0.003 0.000 0.860 138 R HN 0.586 nan 8.270 nan 0.000 0.438 139 E N 0.000 120.175 120.200 -0.043 0.000 2.051 139 E HA -0.145 4.209 4.350 0.007 0.000 0.192 139 E C 1.876 178.429 176.600 -0.079 0.000 0.991 139 E CA 1.585 57.949 56.400 -0.061 0.000 0.799 139 E CB -0.273 29.393 29.700 -0.057 0.000 0.748 139 E HN 0.503 nan 8.360 nan 0.000 0.449 140 A N 0.185 122.970 122.820 -0.058 0.000 1.908 140 A HA -0.263 4.061 4.320 0.007 0.000 0.218 140 A C 2.426 179.968 177.584 -0.070 0.000 1.181 140 A CA 1.668 53.676 52.037 -0.049 0.000 0.627 140 A CB -1.060 17.935 19.000 -0.009 0.000 0.818 140 A HN 0.425 nan 8.150 nan 0.000 0.445 141 C N -0.929 118.320 119.300 -0.086 0.000 2.462 141 C HA -0.030 4.434 4.460 0.007 0.000 0.278 141 C C 2.651 177.343 174.990 -0.496 0.000 1.253 141 C CA 1.040 59.930 59.018 -0.213 0.000 1.713 141 C CB -1.533 26.085 27.740 -0.204 0.000 2.049 141 C HN 0.634 nan 8.230 nan 0.000 0.477 142 L N 0.735 121.740 121.223 -0.363 0.000 2.141 142 L HA -0.126 4.218 4.340 0.007 0.000 0.209 142 L C 2.622 179.301 176.870 -0.317 0.000 1.094 142 L CA 1.545 56.181 54.840 -0.339 0.000 0.763 142 L CB -0.686 41.268 42.059 -0.175 0.000 0.908 142 L HN 0.334 nan 8.230 nan 0.000 0.437 143 E N 0.745 120.789 120.200 -0.260 0.000 2.072 143 E HA -0.113 4.241 4.350 0.007 0.000 0.190 143 E C 2.159 178.560 176.600 -0.332 0.000 0.982 143 E CA 1.354 57.615 56.400 -0.232 0.000 0.803 143 E CB -0.404 29.202 29.700 -0.158 0.000 0.755 143 E HN 0.267 nan 8.360 nan 0.000 0.453 144 G N 0.569 109.113 108.800 -0.427 0.000 2.446 144 G HA2 -0.289 3.675 3.960 0.007 0.000 0.217 144 G HA3 -0.289 3.675 3.960 0.007 0.000 0.217 144 G C 1.736 175.836 174.900 -1.333 0.000 1.168 144 G CA 1.437 46.100 45.100 -0.729 0.000 0.771 144 G HN 0.463 nan 8.290 nan 0.000 0.551 145 A N 0.428 122.487 122.820 -1.270 0.000 1.902 145 A HA -0.013 4.311 4.320 0.007 0.000 0.217 145 A C 2.342 179.616 177.584 -0.518 0.000 1.181 145 A CA 1.848 53.362 52.037 -0.871 0.000 0.623 145 A CB -0.508 18.227 19.000 -0.442 0.000 0.818 145 A HN 0.350 nan 8.150 nan 0.000 0.443 146 R N -0.164 120.098 120.500 -0.397 0.000 2.083 146 R HA -0.115 4.230 4.340 0.007 0.000 0.237 146 R C 1.008 177.158 176.300 -0.251 0.000 1.137 146 R CA 1.112 57.056 56.100 -0.260 0.000 0.951 146 R CB -0.201 29.977 30.300 -0.202 0.000 0.851 146 R HN 0.538 nan 8.270 nan 0.000 0.434 150 E N 1.480 121.576 120.200 -0.172 0.000 2.153 150 E HA 0.013 4.367 4.350 0.007 0.000 0.194 150 E C 1.347 177.864 176.600 -0.139 0.000 0.988 150 E CA 1.380 57.698 56.400 -0.137 0.000 0.811 150 E CB 0.093 29.724 29.700 -0.115 0.000 0.746 150 E HN 0.340 nan 8.360 nan 0.000 0.466 151 A N -0.195 122.538 122.820 -0.144 0.000 2.235 151 A HA 0.248 4.572 4.320 0.007 0.000 0.208 151 A C 1.577 179.037 177.584 -0.207 0.000 1.172 151 A CA 0.808 52.767 52.037 -0.129 0.000 0.786 151 A CB -0.489 18.482 19.000 -0.049 0.000 0.804 151 A HN 0.449 nan 8.150 nan 0.000 0.479 152 G N -2.075 106.571 108.800 -0.258 0.000 2.137 152 G HA2 0.006 3.970 3.960 0.007 0.000 0.237 152 G HA3 0.006 3.970 3.960 0.007 0.000 0.237 152 G C 0.588 175.187 174.900 -0.502 0.000 1.002 152 G CA 0.323 45.210 45.100 -0.355 0.000 0.702 152 G HN 1.343 nan 8.290 nan 0.000 0.515 153 G N -1.374 107.151 108.800 -0.457 0.000 2.552 153 G HA2 0.687 4.651 3.960 0.007 0.000 0.318 153 G HA3 0.687 4.651 3.960 0.007 0.000 0.318 153 G C -0.717 173.758 174.900 -0.708 0.000 1.240 153 G CA -1.133 43.627 45.100 -0.566 0.000 1.002 153 G HN 0.264 nan 8.290 nan 0.000 0.493 154 Y N -1.287 118.731 120.300 -0.469 0.000 2.387 154 Y HA 0.532 5.086 4.550 0.006 0.000 0.336 154 Y C 0.228 175.934 175.900 -0.323 0.000 1.067 154 Y CA -0.791 56.916 58.100 -0.655 0.000 1.114 154 Y CB 2.300 39.659 38.460 -1.835 0.000 1.208 154 Y HN 0.212 nan 8.280 nan 0.000 0.458 155 V N 4.295 124.276 119.914 0.113 0.000 2.495 155 V HA 0.389 4.513 4.120 0.007 0.000 0.298 155 V C -1.019 175.359 176.094 0.474 0.000 1.031 155 V CA -0.810 61.712 62.300 0.369 0.000 0.871 155 V CB 1.828 33.851 31.823 0.332 0.000 0.988 155 V HN 0.543 nan 8.190 nan 0.000 0.432 156 L N 5.785 127.327 121.223 0.533 0.000 2.318 156 L HA 0.601 4.945 4.340 0.007 0.000 0.277 156 L C -1.095 175.861 176.870 0.144 0.000 1.008 156 L CA -0.134 54.935 54.840 0.382 0.000 0.846 156 L CB 0.924 43.208 42.059 0.375 0.000 1.220 156 L HN 0.543 nan 8.230 nan 0.000 0.423 157 F N 4.415 124.285 119.950 -0.134 0.000 2.405 157 F HA 0.432 4.970 4.527 0.019 0.000 0.355 157 F C -0.238 175.381 175.800 -0.302 0.000 1.121 157 F CA -0.699 57.010 58.000 -0.485 0.000 1.112 157 F CB 0.793 39.511 39.000 -0.470 0.000 1.126 157 F HN 0.592 nan 8.300 nan 0.000 0.481 158 D N 5.350 125.204 120.400 -0.911 0.000 2.412 158 D HA 0.107 4.751 4.640 0.007 0.000 0.224 158 D C -0.623 175.048 176.300 -1.047 0.000 1.093 158 D CA -0.244 53.372 54.000 -0.640 0.000 0.850 158 D CB 1.394 42.093 40.800 -0.170 0.000 1.046 158 D HN 0.369 nan 8.370 nan 0.000 0.507 159 V N 5.542 124.900 119.914 -0.927 0.000 1.935 159 V HA 0.097 4.221 4.120 0.007 0.000 0.262 159 V C 0.386 176.307 176.094 -0.288 0.000 1.726 159 V CA -0.189 61.692 62.300 -0.698 0.000 1.656 159 V CB -1.363 30.285 31.823 -0.291 0.000 1.532 159 V HN 0.591 nan 8.190 nan 0.000 0.509 160 N N 4.551 123.104 118.700 -0.246 0.000 2.892 160 N HA 0.041 4.785 4.740 0.007 0.000 0.300 160 N C 0.171 175.691 175.510 0.016 0.000 1.211 160 N CA -0.545 52.460 53.050 -0.075 0.000 1.158 160 N CB 0.036 38.506 38.487 -0.028 0.000 1.455 160 N HN 0.514 nan 8.380 nan 0.000 0.524 161 L N 2.544 123.777 121.223 0.016 0.000 2.584 161 L HA 0.014 4.358 4.340 0.007 0.000 0.272 161 L C 0.326 177.270 176.870 0.123 0.000 1.195 161 L CA 0.814 55.695 54.840 0.068 0.000 0.920 161 L CB 0.273 42.341 42.059 0.015 0.000 1.173 161 L HN 0.494 nan 8.230 nan 0.000 0.489 162 R N 2.299 122.929 120.500 0.217 0.000 3.026 162 R HA 0.216 4.560 4.340 0.007 0.000 0.317 162 R C 1.415 177.906 176.300 0.318 0.000 1.278 162 R CA 0.029 56.283 56.100 0.256 0.000 1.407 162 R CB 0.302 30.741 30.300 0.230 0.000 1.368 162 R HN 0.761 nan 8.270 nan 0.000 0.612 163 S N 0.490 116.302 115.700 0.186 0.000 2.407 163 S HA -0.277 4.197 4.470 0.007 0.000 0.244 163 S C 0.849 175.591 174.600 0.237 0.000 1.077 163 S CA 1.571 59.856 58.200 0.140 0.000 1.159 163 S CB -0.115 63.126 63.200 0.068 0.000 1.045 163 S HN 0.458 nan 8.310 nan 0.000 0.438 167 G N 0.375 109.312 108.800 0.228 0.000 2.496 167 G HA2 0.193 4.157 3.960 0.007 0.000 0.214 167 G HA3 0.193 4.157 3.960 0.007 0.000 0.214 167 G C 0.264 175.271 174.900 0.179 0.000 1.234 167 G CA 1.032 46.223 45.100 0.151 0.000 0.807 167 G HN 0.761 nan 8.290 nan 0.000 0.543 168 N N 0.177 119.008 118.700 0.218 0.000 2.706 168 N HA 0.428 5.173 4.740 0.007 0.000 0.240 168 N C 0.794 176.402 175.510 0.163 0.000 1.039 168 N CA 0.420 53.566 53.050 0.160 0.000 0.888 168 N CB 0.501 39.060 38.487 0.120 0.000 1.128 168 N HN 0.125 nan 8.380 nan 0.000 0.512 169 T N -0.571 114.046 114.554 0.105 0.000 3.070 169 T HA -0.128 4.226 4.350 0.007 0.000 0.270 169 T C 1.307 175.956 174.700 -0.084 0.000 1.175 169 T CA 2.142 64.219 62.100 -0.038 0.000 1.073 169 T CB -0.919 67.927 68.868 -0.037 0.000 0.840 169 T HN 0.767 nan 8.240 nan 0.000 0.576 170 D N -0.262 120.135 120.400 -0.005 0.000 2.413 170 D HA 0.263 4.908 4.640 0.007 0.000 0.237 170 D C 1.280 177.581 176.300 0.002 0.000 1.171 170 D CA 0.106 54.102 54.000 -0.006 0.000 0.839 170 D CB -0.352 40.460 40.800 0.020 0.000 0.950 170 D HN 0.678 nan 8.370 nan 0.000 0.499 171 E N -1.283 118.900 120.200 -0.028 0.000 2.500 171 E HA 0.232 4.586 4.350 0.007 0.000 0.217 171 E C 1.861 178.393 176.600 -0.114 0.000 0.848 171 E CA -0.257 56.153 56.400 0.016 0.000 1.217 171 E CB 0.660 30.481 29.700 0.201 0.000 1.217 171 E HN 0.475 nan 8.360 nan 0.000 0.573 172 I N 1.984 122.321 120.570 -0.389 0.000 2.127 172 I HA -0.200 3.975 4.170 0.007 0.000 0.241 172 I C -0.870 175.141 176.117 -0.176 0.000 1.075 172 I CA 1.406 62.395 61.300 -0.518 0.000 1.334 172 I CB -1.069 36.489 38.000 -0.737 0.000 1.040 172 I HN 0.073 nan 8.210 nan 0.000 0.405 173 P HA -0.195 nan 4.420 nan 0.000 0.216 173 P C 1.523 178.839 177.300 0.027 0.000 1.150 173 P CA 1.349 64.456 63.100 0.013 0.000 0.837 173 P CB -0.013 31.701 31.700 0.023 0.000 0.786 174 E N -0.300 119.903 120.200 0.005 0.000 2.046 174 E HA -0.073 4.282 4.350 0.007 0.000 0.190 174 E C 1.948 178.561 176.600 0.022 0.000 0.982 174 E CA 0.989 57.399 56.400 0.016 0.000 0.800 174 E CB -0.677 29.035 29.700 0.019 0.000 0.756 174 E HN 0.208 nan 8.360 nan 0.000 0.449 175 L N 0.761 122.009 121.223 0.042 0.000 2.201 175 L HA -0.133 4.211 4.340 0.007 0.000 0.212 175 L C 2.422 179.319 176.870 0.044 0.000 1.105 175 L CA 0.258 55.144 54.840 0.076 0.000 0.775 175 L CB -0.221 41.953 42.059 0.190 0.000 0.913 175 L HN 0.152 nan 8.230 nan 0.000 0.440 176 I N 0.255 120.865 120.570 0.067 0.000 2.252 176 I HA -0.208 3.966 4.170 0.007 0.000 0.245 176 I C 2.802 178.924 176.117 0.009 0.000 1.102 176 I CA 1.515 62.885 61.300 0.118 0.000 1.385 176 I CB -1.274 36.838 38.000 0.185 0.000 1.064 176 I HN 0.173 nan 8.210 nan 0.000 0.414 177 A N 0.976 123.793 122.820 -0.006 0.000 1.930 177 A HA -0.198 4.126 4.320 0.007 0.000 0.217 177 A C 2.624 180.172 177.584 -0.060 0.000 1.175 177 A CA 2.129 54.140 52.037 -0.043 0.000 0.627 177 A CB -0.901 18.078 19.000 -0.035 0.000 0.815 177 A HN 0.422 nan 8.150 nan 0.000 0.443 178 R N -0.380 120.085 120.500 -0.059 0.000 2.280 178 R HA 0.111 4.455 4.340 0.007 0.000 0.207 178 R C 2.139 178.372 176.300 -0.112 0.000 1.043 178 R CA 1.763 57.824 56.100 -0.065 0.000 1.006 178 R CB -1.311 28.965 30.300 -0.040 0.000 0.885 178 R HN 0.540 nan 8.270 nan 0.000 0.467 179 S N -0.156 115.401 115.700 -0.238 0.000 2.404 179 S HA 0.185 4.659 4.470 0.007 0.000 0.223 179 S C 2.534 176.950 174.600 -0.307 0.000 1.040 179 S CA 0.565 58.490 58.200 -0.458 0.000 0.957 179 S CB 0.125 62.379 63.200 -1.576 0.000 0.826 179 S HN 0.758 nan 8.310 nan 0.000 0.491 180 A N 1.701 124.416 122.820 -0.175 0.000 2.019 180 A HA 0.152 4.476 4.320 0.007 0.000 0.219 180 A C 2.211 179.803 177.584 0.012 0.000 1.164 180 A CA 1.561 53.603 52.037 0.009 0.000 0.644 180 A CB -0.851 18.169 19.000 0.033 0.000 0.805 180 A HN 0.479 nan 8.150 nan 0.000 0.449 181 A N -0.013 122.792 122.820 -0.025 0.000 1.845 181 A HA -0.071 4.254 4.320 0.007 0.000 0.215 181 A C 2.125 179.714 177.584 0.008 0.000 1.195 181 A CA 1.591 53.622 52.037 -0.010 0.000 0.616 181 A CB -0.693 18.289 19.000 -0.030 0.000 0.832 181 A HN 0.455 nan 8.150 nan 0.000 0.443 182 L N -0.342 120.879 121.223 -0.002 0.000 2.141 182 L HA 0.020 4.364 4.340 0.007 0.000 0.209 182 L C 1.682 178.601 176.870 0.082 0.000 1.094 182 L CA 0.245 55.094 54.840 0.015 0.000 0.763 182 L CB -0.554 41.500 42.059 -0.007 0.000 0.908 182 L HN 0.393 nan 8.230 nan 0.000 0.437 183 A N -0.550 122.340 122.820 0.117 0.000 2.546 183 A HA 0.116 4.440 4.320 0.007 0.000 0.243 183 A C 1.347 179.055 177.584 0.206 0.000 1.063 183 A CA 0.308 52.460 52.037 0.193 0.000 0.757 183 A CB 0.408 19.530 19.000 0.204 0.000 0.991 183 A HN 0.232 nan 8.150 nan 0.000 0.503 184 S N 1.414 117.268 115.700 0.257 0.000 2.388 184 S HA 0.183 4.657 4.470 0.007 0.000 0.223 184 S C 0.576 175.372 174.600 0.328 0.000 1.034 184 S CA 0.790 59.191 58.200 0.335 0.000 0.963 184 S CB -0.124 63.308 63.200 0.387 0.000 0.827 184 S HN 0.653 nan 8.310 nan 0.000 0.481 185 I N 0.554 121.280 120.570 0.259 0.000 2.619 185 I HA 0.339 4.514 4.170 0.007 0.000 0.292 185 I C -1.254 174.965 176.117 0.168 0.000 1.100 185 I CA -0.588 60.813 61.300 0.169 0.000 1.043 185 I CB 2.122 40.136 38.000 0.024 0.000 1.239 185 I HN 0.067 nan 8.210 nan 0.000 0.420 186 C N 5.239 124.626 119.300 0.144 0.000 2.351 186 C HA 0.496 4.960 4.460 0.007 0.000 0.326 186 C C -0.004 175.021 174.990 0.058 0.000 1.272 186 C CA -0.595 58.499 59.018 0.128 0.000 1.650 186 C CB 1.322 29.164 27.740 0.169 0.000 2.257 186 C HN 0.596 nan 8.230 nan 0.000 0.505 187 K N 2.930 123.322 120.400 -0.014 0.000 2.270 187 K HA 0.814 5.138 4.320 0.007 0.000 0.255 187 K C -1.496 175.049 176.600 -0.093 0.000 0.936 187 K CA -0.175 56.099 56.287 -0.021 0.000 0.809 187 K CB 1.862 34.377 32.500 0.023 0.000 1.131 187 K HN 0.580 nan 8.250 nan 0.000 0.427 188 V N 1.746 121.611 119.914 -0.081 0.000 3.181 188 V HA 0.535 4.659 4.120 0.007 0.000 0.308 188 V C -1.017 174.985 176.094 -0.154 0.000 1.214 188 V CA -0.489 61.751 62.300 -0.101 0.000 1.053 188 V CB 2.458 34.267 31.823 -0.024 0.000 1.069 188 V HN 1.017 nan 8.190 nan 0.000 0.441 189 S N 2.693 118.298 115.700 -0.158 0.000 2.638 189 S HA 0.746 5.220 4.470 0.007 0.000 0.298 189 S C 1.109 175.568 174.600 -0.236 0.000 1.111 189 S CA 0.136 58.204 58.200 -0.221 0.000 1.027 189 S CB 1.670 64.759 63.200 -0.185 0.000 1.064 189 S HN 1.762 nan 8.310 nan 0.000 0.525 190 A N 1.739 124.331 122.820 -0.379 0.000 1.873 190 A HA -0.142 4.182 4.320 0.007 0.000 0.218 190 A C 1.614 179.063 177.584 -0.225 0.000 1.193 190 A CA 2.372 54.089 52.037 -0.535 0.000 0.629 190 A CB -1.681 16.831 19.000 -0.813 0.000 0.826 190 A HN 0.946 nan 8.150 nan 0.000 0.447 191 D N -0.554 119.748 120.400 -0.163 0.000 2.087 191 D HA -0.144 4.500 4.640 0.007 0.000 0.192 191 D C 1.949 178.222 176.300 -0.045 0.000 0.993 191 D CA 1.734 55.692 54.000 -0.070 0.000 0.828 191 D CB -0.300 40.464 40.800 -0.061 0.000 0.968 191 D HN 0.654 nan 8.370 nan 0.000 0.448 192 E N -0.036 120.130 120.200 -0.057 0.000 2.171 192 E HA -0.185 4.169 4.350 0.007 0.000 0.197 192 E C 2.135 178.713 176.600 -0.037 0.000 0.997 192 E CA 0.534 56.910 56.400 -0.040 0.000 0.810 192 E CB -0.075 29.599 29.700 -0.043 0.000 0.738 192 E HN 0.316 nan 8.360 nan 0.000 0.467 193 L N 0.088 121.298 121.223 -0.021 0.000 1.988 193 L HA -0.233 4.111 4.340 0.007 0.000 0.207 193 L C 2.595 179.424 176.870 -0.068 0.000 1.071 193 L CA 1.025 55.859 54.840 -0.009 0.000 0.744 193 L CB -0.518 41.600 42.059 0.098 0.000 0.893 193 L HN 0.343 nan 8.230 nan 0.000 0.433 194 C N -0.562 118.744 119.300 0.010 0.000 2.393 194 C HA -0.267 4.197 4.460 0.007 0.000 0.276 194 C C 2.785 177.741 174.990 -0.056 0.000 1.215 194 C CA 1.214 60.233 59.018 0.003 0.000 1.743 194 C CB -1.119 26.653 27.740 0.054 0.000 2.044 194 C HN 0.586 nan 8.230 nan 0.000 0.464 195 Q N -0.228 119.542 119.800 -0.049 0.000 2.439 195 Q HA -0.112 4.232 4.340 0.007 0.000 0.211 195 Q C 1.815 177.757 176.000 -0.096 0.000 0.978 195 Q CA 1.053 56.822 55.803 -0.056 0.000 0.897 195 Q CB 0.027 28.744 28.738 -0.035 0.000 0.956 195 Q HN 0.651 nan 8.270 nan 0.000 0.483 196 L N -0.869 120.255 121.223 -0.165 0.000 2.435 196 L HA 0.111 4.455 4.340 0.007 0.000 0.195 196 L C 2.572 179.202 176.870 -0.399 0.000 1.072 196 L CA 1.160 55.848 54.840 -0.253 0.000 0.833 196 L CB -1.176 40.712 42.059 -0.286 0.000 1.081 196 L HN 0.269 nan 8.230 nan 0.000 0.485 197 S N -0.062 115.301 115.700 -0.562 0.000 2.507 197 S HA 0.071 4.546 4.470 0.007 0.000 0.235 197 S C 1.725 176.216 174.600 -0.181 0.000 0.988 197 S CA 1.299 59.224 58.200 -0.458 0.000 0.944 197 S CB -0.358 62.630 63.200 -0.354 0.000 0.762 197 S HN 0.574 nan 8.310 nan 0.000 0.526 198 G N -0.595 108.122 108.800 -0.138 0.000 2.184 198 G HA2 0.061 4.025 3.960 0.007 0.000 0.264 198 G HA3 0.061 4.025 3.960 0.007 0.000 0.264 198 G C 0.409 175.283 174.900 -0.045 0.000 0.975 198 G CA 0.528 45.586 45.100 -0.069 0.000 0.642 198 G HN 1.652 nan 8.290 nan 0.000 0.536 199 A N 0.270 123.060 122.820 -0.050 0.000 2.322 199 A HA 0.752 5.076 4.320 0.007 0.000 0.269 199 A C 1.579 179.163 177.584 0.001 0.000 1.094 199 A CA 1.085 53.110 52.037 -0.020 0.000 0.807 199 A CB 0.671 19.662 19.000 -0.014 0.000 1.047 199 A HN 1.510 nan 8.150 nan 0.000 0.487 200 S N -0.281 115.423 115.700 0.007 0.000 2.478 200 S HA 0.201 4.676 4.470 0.007 0.000 0.222 200 S C 0.802 175.428 174.600 0.044 0.000 1.008 200 S CA 0.979 59.192 58.200 0.022 0.000 0.928 200 S CB -0.631 62.576 63.200 0.012 0.000 0.781 200 S HN 1.554 nan 8.310 nan 0.000 0.518 201 H N 0.899 119.979 119.070 0.017 0.000 2.792 201 H HA 0.484 5.044 4.556 0.007 0.000 0.298 201 H C 0.975 176.280 175.328 -0.038 0.000 1.042 201 H CA -0.863 55.169 56.048 -0.027 0.000 1.300 201 H CB -0.520 29.174 29.762 -0.113 0.000 1.431 201 H HN 0.476 nan 8.280 nan 0.000 0.496 202 W N 1.447 122.740 121.300 -0.013 0.000 2.274 202 W HA -0.359 4.304 4.660 0.005 0.000 0.314 202 W C 0.816 177.337 176.519 0.003 0.000 1.254 202 W CA 1.719 59.056 57.345 -0.013 0.000 1.265 202 W CB -0.890 28.561 29.460 -0.015 0.000 1.141 202 W HN 0.752 nan 8.180 nan 0.000 0.505 203 Q N 0.619 119.945 119.800 -0.791 0.000 2.234 203 Q HA -0.176 4.168 4.340 0.007 0.000 0.206 203 Q C 1.555 177.411 176.000 -0.241 0.000 0.980 203 Q CA 1.916 57.276 55.803 -0.738 0.000 0.869 203 Q CB -0.474 27.630 28.738 -1.056 0.000 0.912 203 Q HN 0.285 nan 8.270 nan 0.000 0.436 204 D N -0.103 120.202 120.400 -0.159 0.000 2.371 204 D HA 0.012 4.657 4.640 0.007 0.000 0.221 204 D C 0.181 176.512 176.300 0.052 0.000 0.986 204 D CA 0.720 54.697 54.000 -0.039 0.000 0.899 204 D CB 0.373 41.150 40.800 -0.039 0.000 0.902 204 D HN 0.235 nan 8.370 nan 0.000 0.530 205 A N 0.739 123.608 122.820 0.082 0.000 3.339 205 A HA 0.185 4.509 4.320 0.007 0.000 0.219 205 A C 0.990 178.705 177.584 0.219 0.000 0.974 205 A CA -0.633 51.503 52.037 0.164 0.000 1.050 205 A CB 0.007 19.061 19.000 0.090 0.000 1.271 205 A HN 0.122 nan 8.150 nan 0.000 0.565 206 R N -1.471 119.131 120.500 0.170 0.000 2.334 206 R HA 0.191 4.535 4.340 0.007 0.000 0.216 206 R C -0.296 175.986 176.300 -0.029 0.000 0.905 206 R CA 0.466 56.629 56.100 0.105 0.000 1.064 206 R CB -0.316 30.019 30.300 0.058 0.000 1.046 206 R HN 0.413 nan 8.270 nan 0.000 0.508 207 Y N -0.527 119.888 120.300 0.191 0.000 2.571 207 Y HA 0.128 4.681 4.550 0.005 0.000 0.275 207 Y C 1.305 177.300 175.900 0.158 0.000 1.179 207 Y CA -0.956 57.236 58.100 0.152 0.000 1.242 207 Y CB -0.069 38.457 38.460 0.110 0.000 1.126 207 Y HN 0.037 nan 8.280 nan 0.000 0.524 208 Y N 0.370 120.780 120.300 0.182 0.000 2.097 208 Y HA -0.280 4.274 4.550 0.006 0.000 0.282 208 Y C 1.851 177.827 175.900 0.126 0.000 1.152 208 Y CA 1.700 59.884 58.100 0.139 0.000 1.136 208 Y CB -0.377 38.150 38.460 0.111 0.000 0.975 208 Y HN 0.149 nan 8.280 nan 0.000 0.498 209 L N 0.585 121.805 121.223 -0.006 0.000 2.072 209 L HA -0.099 4.245 4.340 0.007 0.000 0.205 209 L C 2.661 179.522 176.870 -0.016 0.000 1.079 209 L CA 1.618 56.414 54.840 -0.073 0.000 0.752 209 L CB -1.235 40.875 42.059 0.086 0.000 0.906 209 L HN 0.224 nan 8.230 nan 0.000 0.436 210 R N -0.135 120.412 120.500 0.079 0.000 2.103 210 R HA -0.182 4.162 4.340 0.007 0.000 0.242 210 R C 1.295 177.637 176.300 0.069 0.000 1.142 210 R CA 1.811 57.978 56.100 0.113 0.000 0.960 210 R CB -0.184 30.238 30.300 0.203 0.000 0.858 210 R HN 0.393 nan 8.270 nan 0.000 0.439 211 D N 0.248 120.678 120.400 0.049 0.000 2.378 211 D HA -0.083 4.561 4.640 0.007 0.000 0.227 211 D C 1.057 177.327 176.300 -0.050 0.000 1.012 211 D CA 0.502 54.511 54.000 0.014 0.000 0.905 211 D CB 0.272 41.093 40.800 0.036 0.000 0.895 211 D HN 0.196 nan 8.370 nan 0.000 0.532 212 L N -0.906 120.259 121.223 -0.097 0.000 2.640 212 L HA 0.275 4.619 4.340 0.007 0.000 0.230 212 L C 1.623 178.465 176.870 -0.047 0.000 1.123 212 L CA 0.381 55.150 54.840 -0.118 0.000 0.900 212 L CB 0.569 42.494 42.059 -0.223 0.000 1.146 212 L HN 0.147 nan 8.230 nan 0.000 0.484 213 G N -2.166 106.629 108.800 -0.008 0.000 2.318 213 G HA2 -0.211 3.753 3.960 0.007 0.000 0.172 213 G HA3 -0.211 3.753 3.960 0.007 0.000 0.172 213 G C 0.132 175.063 174.900 0.051 0.000 1.002 213 G CA -0.095 45.015 45.100 0.017 0.000 0.697 213 G HN 0.216 nan 8.290 nan 0.000 0.483 214 C N 2.753 122.094 119.300 0.069 0.000 2.281 214 C HA 0.632 5.096 4.460 0.007 0.000 0.325 214 C C 1.575 176.646 174.990 0.135 0.000 1.282 214 C CA 0.097 59.183 59.018 0.114 0.000 1.640 214 C CB 0.644 28.462 27.740 0.130 0.000 2.288 214 C HN 0.498 nan 8.230 nan 0.000 0.507 215 D N 3.217 123.712 120.400 0.159 0.000 2.347 215 D HA -0.015 4.630 4.640 0.007 0.000 0.213 215 D C 0.202 176.628 176.300 0.210 0.000 0.985 215 D CA 0.517 54.620 54.000 0.172 0.000 0.879 215 D CB 0.144 41.039 40.800 0.158 0.000 0.919 215 D HN 0.545 nan 8.370 nan 0.000 0.526 216 T N 0.010 114.704 114.554 0.233 0.000 2.841 216 T HA 0.470 4.824 4.350 0.007 0.000 0.285 216 T C -0.706 174.101 174.700 0.179 0.000 0.991 216 T CA -0.476 61.767 62.100 0.239 0.000 0.966 216 T CB 2.085 71.143 68.868 0.316 0.000 0.962 216 T HN -0.132 nan 8.240 nan 0.000 0.438 217 T N 3.393 118.043 114.554 0.160 0.000 2.886 217 T HA 0.605 4.959 4.350 0.007 0.000 0.292 217 T C -0.503 174.268 174.700 0.119 0.000 1.012 217 T CA -0.542 61.633 62.100 0.127 0.000 0.982 217 T CB 0.849 69.788 68.868 0.117 0.000 1.018 217 T HN 0.461 nan 8.240 nan 0.000 0.451 218 I N 3.888 124.512 120.570 0.091 0.000 2.420 218 I HA 0.428 4.602 4.170 0.007 0.000 0.282 218 I C -0.555 175.587 176.117 0.043 0.000 1.019 218 I CA -0.621 60.737 61.300 0.097 0.000 1.130 218 I CB 1.186 39.251 38.000 0.108 0.000 1.262 218 I HN 0.458 nan 8.210 nan 0.000 0.454 219 I N 5.678 126.262 120.570 0.024 0.000 2.304 219 I HA 0.211 4.385 4.170 0.007 0.000 0.291 219 I C 0.730 176.734 176.117 -0.188 0.000 1.018 219 I CA -0.223 61.024 61.300 -0.088 0.000 1.260 219 I CB 1.382 39.341 38.000 -0.068 0.000 1.390 219 I HN 0.582 nan 8.210 nan 0.000 0.475 220 S N 6.873 122.372 115.700 -0.335 0.000 2.617 220 S HA 0.598 5.072 4.470 0.007 0.000 0.269 220 S C 0.020 174.393 174.600 -0.378 0.000 1.292 220 S CA -0.622 57.306 58.200 -0.454 0.000 1.010 220 S CB 1.522 64.286 63.200 -0.727 0.000 0.944 220 S HN 0.618 nan 8.310 nan 0.000 0.536 221 L N 1.166 122.218 121.223 -0.285 0.000 3.483 221 L HA 0.448 4.792 4.340 0.007 0.000 0.327 221 L C 1.062 177.851 176.870 -0.135 0.000 1.318 221 L CA -0.061 54.636 54.840 -0.239 0.000 0.979 221 L CB -0.340 41.621 42.059 -0.163 0.000 1.404 221 L HN 1.194 nan 8.230 nan 0.000 0.615 222 G N 1.303 110.018 108.800 -0.142 0.000 2.512 222 G HA2 -0.312 3.652 3.960 0.007 0.000 0.254 222 G HA3 -0.312 3.652 3.960 0.007 0.000 0.254 222 G C 0.687 175.575 174.900 -0.021 0.000 1.199 222 G CA 0.193 45.247 45.100 -0.078 0.000 0.941 222 G HN 0.316 nan 8.290 nan 0.000 0.569 223 A N -0.521 122.303 122.820 0.007 0.000 2.239 223 A HA 0.316 4.640 4.320 0.007 0.000 0.209 223 A C 1.711 179.333 177.584 0.064 0.000 1.171 223 A CA 2.177 54.238 52.037 0.041 0.000 0.768 223 A CB -0.403 18.621 19.000 0.040 0.000 0.790 223 A HN 0.577 nan 8.150 nan 0.000 0.478 224 D N -1.309 119.128 120.400 0.062 0.000 2.271 224 D HA 0.373 5.017 4.640 0.007 0.000 0.206 224 D C 1.355 177.755 176.300 0.167 0.000 0.967 224 D CA 1.548 55.620 54.000 0.120 0.000 0.867 224 D CB 0.366 41.233 40.800 0.112 0.000 0.960 224 D HN 0.570 nan 8.370 nan 0.000 0.509 225 G N -0.211 108.641 108.800 0.087 0.000 2.358 225 G HA2 0.320 4.284 3.960 0.007 0.000 0.198 225 G HA3 0.320 4.284 3.960 0.007 0.000 0.198 225 G C -1.083 173.832 174.900 0.025 0.000 1.220 225 G CA -0.305 44.832 45.100 0.061 0.000 1.187 225 G HN 0.601 nan 8.290 nan 0.000 0.544 226 A N -1.385 121.452 122.820 0.029 0.000 2.594 226 A HA 0.902 5.226 4.320 0.007 0.000 0.291 226 A C -1.609 176.099 177.584 0.207 0.000 1.105 226 A CA 0.062 52.154 52.037 0.092 0.000 0.694 226 A CB 1.930 21.057 19.000 0.212 0.000 1.291 226 A HN 2.204 nan 8.150 nan 0.000 0.410 227 L N 1.626 122.986 121.223 0.229 0.000 2.342 227 L HA 0.543 4.887 4.340 0.007 0.000 0.276 227 L C -0.994 176.068 176.870 0.320 0.000 0.997 227 L CA -0.524 54.515 54.840 0.332 0.000 0.838 227 L CB 1.493 43.743 42.059 0.319 0.000 1.224 227 L HN 0.738 nan 8.230 nan 0.000 0.416 228 L N 6.826 128.325 121.223 0.460 0.000 2.319 228 L HA 0.449 4.793 4.340 0.007 0.000 0.280 228 L C -0.947 176.153 176.870 0.383 0.000 1.099 228 L CA 0.138 55.218 54.840 0.401 0.000 0.828 228 L CB 0.828 43.207 42.059 0.533 0.000 1.150 228 L HN 0.678 nan 8.230 nan 0.000 0.442 229 I N 6.149 126.882 120.570 0.272 0.000 2.537 229 I HA 0.152 4.326 4.170 0.007 0.000 0.276 229 I C 0.824 177.085 176.117 0.241 0.000 1.063 229 I CA -0.200 61.245 61.300 0.242 0.000 1.144 229 I CB 1.520 39.594 38.000 0.122 0.000 1.252 229 I HN 0.719 nan 8.210 nan 0.000 0.480 230 T N 1.686 116.404 114.554 0.273 0.000 2.589 230 T HA 0.491 4.845 4.350 0.007 0.000 0.178 230 T C 0.994 175.827 174.700 0.223 0.000 0.708 230 T CA 0.625 62.867 62.100 0.237 0.000 1.734 230 T CB 0.587 69.584 68.868 0.214 0.000 2.792 230 T HN 0.399 nan 8.240 nan 0.000 0.406 231 A N -0.621 122.318 122.820 0.198 0.000 2.644 231 A HA 0.427 4.751 4.320 0.007 0.000 0.193 231 A C 1.656 179.337 177.584 0.162 0.000 1.464 231 A CA 0.132 52.271 52.037 0.170 0.000 1.095 231 A CB -0.172 18.903 19.000 0.125 0.000 1.405 231 A HN 0.595 nan 8.150 nan 0.000 0.558 232 E N -0.096 120.217 120.200 0.188 0.000 2.358 232 E HA 0.329 4.683 4.350 0.007 0.000 0.195 232 E C 0.904 177.676 176.600 0.286 0.000 1.010 232 E CA 0.742 57.261 56.400 0.198 0.000 0.856 232 E CB 0.205 29.993 29.700 0.145 0.000 0.795 232 E HN 0.745 nan 8.360 nan 0.000 0.504 233 G N 0.593 109.605 108.800 0.353 0.000 2.361 233 G HA2 -0.087 3.877 3.960 0.007 0.000 0.331 233 G HA3 -0.087 3.877 3.960 0.007 0.000 0.331 233 G C -1.604 173.488 174.900 0.320 0.000 1.324 233 G CA -1.018 44.222 45.100 0.233 0.000 0.984 233 G HN 0.003 nan 8.290 nan 0.000 0.586 234 E N -0.158 120.100 120.200 0.098 0.000 2.152 234 E HA 0.619 4.973 4.350 0.007 0.000 0.285 234 E C -0.738 175.857 176.600 -0.009 0.000 1.043 234 E CA 0.044 56.541 56.400 0.162 0.000 0.839 234 E CB 0.587 30.348 29.700 0.101 0.000 1.069 234 E HN 0.323 nan 8.360 nan 0.000 0.399 235 F N 1.673 121.726 119.950 0.171 0.000 2.458 235 F HA 0.322 4.852 4.527 0.007 0.000 0.336 235 F C 0.280 176.138 175.800 0.097 0.000 1.114 235 F CA -0.932 57.132 58.000 0.107 0.000 0.987 235 F CB 1.152 40.278 39.000 0.211 0.000 1.130 235 F HN 0.436 nan 8.300 nan 0.000 0.458 236 H N 2.228 121.235 119.070 -0.106 0.000 2.533 236 H HA 0.704 5.264 4.556 0.007 0.000 0.343 236 H C -1.693 173.372 175.328 -0.438 0.000 1.160 236 H CA -0.895 55.114 56.048 -0.066 0.000 1.218 236 H CB 0.975 30.729 29.762 -0.013 0.000 1.566 236 H HN 0.372 nan 8.280 nan 0.000 0.522 237 F N 3.423 122.964 119.950 -0.681 0.000 2.561 237 F HA 0.375 4.906 4.527 0.007 0.000 0.313 237 F C -2.471 173.044 175.800 -0.475 0.000 1.126 237 F CA -2.479 55.304 58.000 -0.361 0.000 0.918 237 F CB 1.902 40.833 39.000 -0.115 0.000 1.199 237 F HN 0.476 nan 8.300 nan 0.000 0.444 238 P HA 0.377 nan 4.420 nan 0.000 0.279 238 P C -1.119 176.249 177.300 0.113 0.000 1.239 238 P CA -0.383 62.779 63.100 0.105 0.000 0.789 238 P CB 1.098 32.879 31.700 0.135 0.000 0.933 239 A N 4.717 127.608 122.820 0.119 0.000 2.274 239 A HA 0.600 4.925 4.320 0.007 0.000 0.309 239 A C -2.160 175.491 177.584 0.112 0.000 1.226 239 A CA -1.595 50.515 52.037 0.121 0.000 0.853 239 A CB -0.737 18.329 19.000 0.110 0.000 1.146 239 A HN 0.413 nan 8.150 nan 0.000 0.518 240 P HA 0.209 nan 4.420 nan 0.000 0.270 240 P C 0.506 177.860 177.300 0.091 0.000 1.216 240 P CA 0.247 63.404 63.100 0.095 0.000 0.788 240 P CB 0.289 32.087 31.700 0.165 0.000 0.883 241 R N 0.831 121.360 120.500 0.047 0.000 2.446 241 R HA 0.422 4.766 4.340 0.007 0.000 0.325 241 R C 0.492 176.841 176.300 0.081 0.000 0.997 241 R CA 0.461 56.590 56.100 0.048 0.000 1.010 241 R CB -1.745 28.566 30.300 0.018 0.000 0.946 241 R HN 0.582 nan 8.270 nan 0.000 0.422 242 V N 1.623 121.584 119.914 0.077 0.000 3.264 242 V HA 0.568 4.692 4.120 0.007 0.000 0.304 242 V C 0.563 176.693 176.094 0.061 0.000 1.086 242 V CA 0.195 62.543 62.300 0.079 0.000 1.090 242 V CB 0.975 32.833 31.823 0.059 0.000 1.112 242 V HN 1.085 nan 8.190 nan 0.000 0.472 243 D N 2.061 122.494 120.400 0.055 0.000 3.171 243 D HA 0.194 4.838 4.640 0.007 0.000 0.240 243 D C -0.741 175.578 176.300 0.031 0.000 1.432 243 D CA -0.247 53.777 54.000 0.041 0.000 0.892 243 D CB -0.425 40.404 40.800 0.047 0.000 1.499 243 D HN 0.423 nan 8.370 nan 0.000 0.597 244 V N 0.251 120.178 119.914 0.022 0.000 3.083 244 V HA 0.006 4.130 4.120 0.007 0.000 0.303 244 V C 1.358 177.457 176.094 0.007 0.000 1.151 244 V CA 0.213 62.519 62.300 0.011 0.000 1.275 244 V CB 1.419 33.244 31.823 0.003 0.000 0.950 244 V HN 0.476 nan 8.190 nan 0.000 0.506 245 V N 0.471 120.386 119.914 0.002 0.000 3.157 245 V HA 0.284 4.409 4.120 0.007 0.000 0.253 245 V C -0.486 175.606 176.094 -0.003 0.000 1.637 245 V CA 0.612 62.913 62.300 0.001 0.000 1.058 245 V CB 1.026 32.851 31.823 0.004 0.000 0.917 245 V HN 1.001 nan 8.190 nan 0.000 0.417 246 D N -0.255 120.142 120.400 -0.005 0.000 2.301 246 D HA 0.128 4.772 4.640 0.007 0.000 0.203 246 D C 0.796 177.092 176.300 -0.007 0.000 1.300 246 D CA 0.684 54.679 54.000 -0.007 0.000 0.899 246 D CB 1.351 42.152 40.800 0.001 0.000 1.597 246 D HN 0.182 nan 8.370 nan 0.000 0.538 247 T N -0.207 114.337 114.554 -0.017 0.000 3.155 247 T HA 0.012 4.366 4.350 0.007 0.000 0.264 247 T C 0.810 175.514 174.700 0.008 0.000 1.160 247 T CA 0.313 62.406 62.100 -0.013 0.000 1.075 247 T CB -0.506 68.345 68.868 -0.028 0.000 0.921 247 T HN 0.318 nan 8.240 nan 0.000 0.533 248 T N 2.705 117.271 114.554 0.021 0.000 2.758 248 T HA 0.418 4.772 4.350 0.007 0.000 0.281 248 T C 1.372 176.116 174.700 0.074 0.000 0.963 248 T CA 0.692 62.841 62.100 0.082 0.000 1.201 248 T CB -0.211 68.716 68.868 0.098 0.000 0.906 248 T HN 0.791 nan 8.240 nan 0.000 0.528 249 G N 2.380 111.237 108.800 0.095 0.000 2.132 249 G HA2 -0.172 3.792 3.960 0.007 0.000 0.234 249 G HA3 -0.172 3.792 3.960 0.007 0.000 0.234 249 G C 0.993 175.908 174.900 0.024 0.000 0.989 249 G CA 0.126 45.258 45.100 0.054 0.000 0.676 249 G HN 0.967 nan 8.290 nan 0.000 0.522 250 A N 0.140 122.973 122.820 0.022 0.000 1.873 250 A HA 0.332 4.656 4.320 0.007 0.000 0.215 250 A C 2.794 180.395 177.584 0.029 0.000 1.186 250 A CA 2.285 54.329 52.037 0.012 0.000 0.616 250 A CB -0.966 18.032 19.000 -0.003 0.000 0.823 250 A HN 1.621 nan 8.150 nan 0.000 0.442 251 G N -0.117 108.689 108.800 0.009 0.000 2.442 251 G HA2 -0.245 3.720 3.960 0.007 0.000 0.219 251 G HA3 -0.245 3.720 3.960 0.007 0.000 0.219 251 G C 1.126 176.059 174.900 0.055 0.000 1.141 251 G CA 1.225 46.325 45.100 0.001 0.000 0.763 251 G HN 0.537 nan 8.290 nan 0.000 0.554 252 D N 1.027 121.445 120.400 0.029 0.000 2.149 252 D HA 0.001 4.645 4.640 0.007 0.000 0.201 252 D C 2.807 179.085 176.300 -0.037 0.000 0.972 252 D CA 1.036 55.029 54.000 -0.011 0.000 0.835 252 D CB -0.239 40.550 40.800 -0.018 0.000 0.966 252 D HN 0.339 nan 8.370 nan 0.000 0.476 253 A N 0.770 123.580 122.820 -0.018 0.000 1.930 253 A HA -0.140 4.185 4.320 0.007 0.000 0.217 253 A C 2.007 179.568 177.584 -0.039 0.000 1.175 253 A CA 0.708 52.711 52.037 -0.057 0.000 0.627 253 A CB -0.896 18.067 19.000 -0.062 0.000 0.815 253 A HN 0.214 nan 8.150 nan 0.000 0.443 254 F N 0.501 120.378 119.950 -0.122 0.000 2.102 254 F HA -0.137 4.393 4.527 0.006 0.000 0.298 254 F C 2.110 177.824 175.800 -0.145 0.000 1.105 254 F CA 2.026 59.953 58.000 -0.123 0.000 1.239 254 F CB -0.028 38.911 39.000 -0.102 0.000 0.991 254 F HN 0.024 nan 8.300 nan 0.000 0.474 255 V N 0.174 120.142 119.914 0.091 0.000 2.719 255 V HA -0.103 4.021 4.120 0.007 0.000 0.252 255 V C 2.602 178.568 176.094 -0.214 0.000 1.065 255 V CA 1.486 63.757 62.300 -0.049 0.000 1.086 255 V CB -1.224 30.608 31.823 0.016 0.000 0.700 255 V HN 0.547 nan 8.190 nan 0.000 0.467 256 G N 0.622 109.298 108.800 -0.205 0.000 2.414 256 G HA2 -0.139 3.826 3.960 0.007 0.000 0.215 256 G HA3 -0.139 3.826 3.960 0.007 0.000 0.215 256 G C 1.644 176.419 174.900 -0.210 0.000 1.188 256 G CA 0.851 45.818 45.100 -0.221 0.000 0.783 256 G HN 0.550 nan 8.290 nan 0.000 0.537 257 G N 0.452 109.111 108.800 -0.235 0.000 2.448 257 G HA2 -0.094 3.871 3.960 0.007 0.000 0.219 257 G HA3 -0.094 3.871 3.960 0.007 0.000 0.219 257 G C 1.723 176.476 174.900 -0.245 0.000 1.127 257 G CA 0.937 45.908 45.100 -0.216 0.000 0.766 257 G HN 0.364 nan 8.290 nan 0.000 0.552 258 L N 0.254 121.250 121.223 -0.379 0.000 2.017 258 L HA 0.130 4.474 4.340 0.007 0.000 0.208 258 L C 2.713 179.308 176.870 -0.458 0.000 1.073 258 L CA 1.376 55.947 54.840 -0.447 0.000 0.745 258 L CB -0.421 41.354 42.059 -0.474 0.000 0.894 258 L HN 0.198 nan 8.230 nan 0.000 0.432 259 L N -2.005 118.965 121.223 -0.421 0.000 2.109 259 L HA -0.194 4.150 4.340 0.007 0.000 0.207 259 L C 2.413 179.035 176.870 -0.413 0.000 1.086 259 L CA 1.055 55.575 54.840 -0.534 0.000 0.760 259 L CB -0.656 41.174 42.059 -0.381 0.000 0.910 259 L HN 0.291 nan 8.230 nan 0.000 0.437 260 F N 0.906 120.644 119.950 -0.352 0.000 2.120 260 F HA -0.287 4.244 4.527 0.007 0.000 0.300 260 F C 2.278 177.925 175.800 -0.254 0.000 1.095 260 F CA 2.197 60.038 58.000 -0.265 0.000 1.249 260 F CB -0.497 38.368 39.000 -0.226 0.000 0.995 260 F HN -0.036 nan 8.300 nan 0.000 0.480 261 T N 1.428 115.727 114.554 -0.424 0.000 2.668 261 T HA -0.118 4.237 4.350 0.007 0.000 0.258 261 T C 2.106 176.538 174.700 -0.447 0.000 1.051 261 T CA 1.646 63.472 62.100 -0.455 0.000 1.155 261 T CB -0.741 67.958 68.868 -0.283 0.000 0.864 261 T HN 0.242 nan 8.240 nan 0.000 0.413 262 L N 1.978 122.892 121.223 -0.516 0.000 2.089 262 L HA -0.181 4.163 4.340 0.007 0.000 0.213 262 L C 2.792 179.485 176.870 -0.295 0.000 1.079 262 L CA 1.590 56.116 54.840 -0.523 0.000 0.758 262 L CB -0.858 40.520 42.059 -1.135 0.000 0.891 262 L HN 0.393 nan 8.230 nan 0.000 0.433 263 S N -0.887 114.565 115.700 -0.413 0.000 2.507 263 S HA -0.147 4.327 4.470 0.007 0.000 0.235 263 S C 1.997 176.540 174.600 -0.096 0.000 0.988 263 S CA 0.516 58.643 58.200 -0.122 0.000 0.944 263 S CB -0.216 62.881 63.200 -0.171 0.000 0.762 263 S HN 0.264 nan 8.310 nan 0.000 0.526 264 R N 1.721 122.084 120.500 -0.228 0.000 2.148 264 R HA 0.406 4.750 4.340 0.007 0.000 0.223 264 R C 0.945 177.200 176.300 -0.075 0.000 1.088 264 R CA 0.962 56.947 56.100 -0.192 0.000 0.985 264 R CB -0.533 29.604 30.300 -0.272 0.000 0.880 264 R HN 0.613 nan 8.270 nan 0.000 0.451 265 A N -0.659 122.149 122.820 -0.020 0.000 2.313 265 A HA 0.443 4.767 4.320 0.007 0.000 0.323 265 A C -0.033 177.586 177.584 0.059 0.000 1.133 265 A CA -0.695 51.346 52.037 0.006 0.000 0.847 265 A CB 0.953 19.962 19.000 0.016 0.000 1.308 265 A HN 0.122 nan 8.150 nan 0.000 0.475 266 N N -0.983 117.660 118.700 -0.095 0.000 2.387 266 N HA 0.098 4.843 4.740 0.007 0.000 0.176 266 N C -0.150 175.357 175.510 -0.004 0.000 1.022 266 N CA 0.813 53.649 53.050 -0.357 0.000 0.883 266 N CB -0.175 37.607 38.487 -1.175 0.000 1.019 266 N HN 0.602 nan 8.380 nan 0.000 0.435 267 C N 0.162 119.468 119.300 0.011 0.000 2.630 267 C HA 0.712 5.176 4.460 0.007 0.000 0.346 267 C C -0.905 174.170 174.990 0.141 0.000 1.245 267 C CA -1.084 57.986 59.018 0.088 0.000 1.804 267 C CB 1.128 28.854 27.740 -0.023 0.000 2.279 267 C HN 0.488 nan 8.230 nan 0.000 0.498 268 W N 1.320 122.588 121.300 -0.053 0.000 3.372 268 W HA 0.630 5.293 4.660 0.005 0.000 0.315 268 W C -1.650 174.851 176.519 -0.030 0.000 1.223 268 W CA -0.639 56.668 57.345 -0.063 0.000 1.202 268 W CB 0.915 30.324 29.460 -0.084 0.000 1.367 268 W HN 0.845 nan 8.180 nan 0.000 0.531 269 D N -0.553 119.967 120.400 0.199 0.000 2.744 269 D HA 0.116 4.761 4.640 0.007 0.000 0.304 269 D C 0.688 177.092 176.300 0.174 0.000 1.179 269 D CA -0.604 53.465 54.000 0.116 0.000 1.024 269 D CB 1.221 42.038 40.800 0.027 0.000 1.453 269 D HN 0.505 nan 8.370 nan 0.000 0.529 270 H N 0.360 119.455 119.070 0.043 0.000 2.357 270 H HA -0.155 4.405 4.556 0.007 0.000 0.296 270 H C 1.828 177.142 175.328 -0.023 0.000 1.108 270 H CA 3.524 59.552 56.048 -0.034 0.000 1.273 270 H CB -0.462 29.203 29.762 -0.163 0.000 1.367 270 H HN 0.493 nan 8.280 nan 0.000 0.498 271 A N 1.480 124.234 122.820 -0.110 0.000 1.862 271 A HA -0.229 4.096 4.320 0.007 0.000 0.217 271 A C 2.504 179.987 177.584 -0.168 0.000 1.251 271 A CA 1.962 53.913 52.037 -0.142 0.000 0.673 271 A CB -1.338 17.648 19.000 -0.023 0.000 0.843 271 A HN 0.497 nan 8.150 nan 0.000 0.458 272 L N -0.735 120.444 121.223 -0.074 0.000 2.081 272 L HA -0.133 4.212 4.340 0.007 0.000 0.212 272 L C 2.347 179.129 176.870 -0.146 0.000 1.080 272 L CA 1.654 56.447 54.840 -0.080 0.000 0.754 272 L CB -1.026 41.035 42.059 0.004 0.000 0.893 272 L HN 0.417 nan 8.230 nan 0.000 0.433 273 L N -0.382 120.768 121.223 -0.121 0.000 2.191 273 L HA -0.147 4.198 4.340 0.007 0.000 0.212 273 L C 2.516 179.183 176.870 -0.338 0.000 1.103 273 L CA 1.747 56.477 54.840 -0.184 0.000 0.769 273 L CB -1.123 40.916 42.059 -0.034 0.000 0.908 273 L HN 0.315 nan 8.230 nan 0.000 0.438 274 A N -0.686 121.907 122.820 -0.379 0.000 1.984 274 A HA -0.011 4.314 4.320 0.007 0.000 0.214 274 A C 2.270 179.683 177.584 -0.285 0.000 1.173 274 A CA 1.157 52.976 52.037 -0.363 0.000 0.673 274 A CB -0.402 18.468 19.000 -0.217 0.000 0.830 274 A HN 0.439 nan 8.150 nan 0.000 0.453 275 E N -0.169 119.903 120.200 -0.212 0.000 2.216 275 E HA 0.221 4.576 4.350 0.007 0.000 0.192 275 E C 2.104 178.572 176.600 -0.219 0.000 0.988 275 E CA 1.452 57.758 56.400 -0.157 0.000 0.834 275 E CB -0.878 28.754 29.700 -0.113 0.000 0.772 275 E HN 0.836 nan 8.360 nan 0.000 0.479 276 A N 0.790 123.437 122.820 -0.288 0.000 1.855 276 A HA 0.058 4.383 4.320 0.007 0.000 0.215 276 A C 2.428 179.751 177.584 -0.436 0.000 1.191 276 A CA 1.439 53.269 52.037 -0.345 0.000 0.613 276 A CB -0.330 18.443 19.000 -0.378 0.000 0.829 276 A HN 0.478 nan 8.150 nan 0.000 0.442 277 I N 0.052 120.300 120.570 -0.536 0.000 2.493 277 I HA -0.186 3.989 4.170 0.007 0.000 0.254 277 I C 2.437 178.250 176.117 -0.507 0.000 1.160 277 I CA 1.121 62.035 61.300 -0.644 0.000 1.445 277 I CB -0.242 37.201 38.000 -0.929 0.000 1.086 277 I HN 0.215 nan 8.210 nan 0.000 0.433 278 S N 0.697 116.172 115.700 -0.377 0.000 2.368 278 S HA -0.114 4.361 4.470 0.007 0.000 0.224 278 S C 1.815 176.329 174.600 -0.143 0.000 1.029 278 S CA 1.015 59.121 58.200 -0.156 0.000 0.988 278 S CB -0.269 62.896 63.200 -0.057 0.000 0.838 278 S HN 0.461 nan 8.310 nan 0.000 0.462 279 N N 1.573 120.155 118.700 -0.197 0.000 2.188 279 N HA 0.004 4.748 4.740 0.007 0.000 0.184 279 N C 1.831 177.179 175.510 -0.270 0.000 1.018 279 N CA 1.134 54.080 53.050 -0.173 0.000 0.858 279 N CB -0.400 38.000 38.487 -0.145 0.000 0.989 279 N HN 0.392 nan 8.380 nan 0.000 0.426 280 A N 1.553 124.080 122.820 -0.487 0.000 1.835 280 A HA -0.157 4.167 4.320 0.007 0.000 0.215 280 A C 2.033 179.387 177.584 -0.384 0.000 1.199 280 A CA 1.676 53.194 52.037 -0.864 0.000 0.615 280 A CB -1.098 16.700 19.000 -2.003 0.000 0.838 280 A HN 0.405 nan 8.150 nan 0.000 0.444 281 N N -0.074 118.542 118.700 -0.141 0.000 2.091 281 N HA -0.184 4.560 4.740 0.007 0.000 0.193 281 N C 1.940 177.517 175.510 0.112 0.000 1.021 281 N CA 1.164 54.307 53.050 0.156 0.000 0.862 281 N CB -0.257 38.316 38.487 0.143 0.000 1.018 281 N HN 0.550 nan 8.380 nan 0.000 0.429 282 A N 0.740 123.593 122.820 0.056 0.000 1.828 282 A HA -0.170 4.155 4.320 0.007 0.000 0.215 282 A C 2.435 179.996 177.584 -0.039 0.000 1.203 282 A CA 1.235 53.350 52.037 0.130 0.000 0.614 282 A CB -1.104 17.971 19.000 0.125 0.000 0.844 282 A HN 0.494 nan 8.150 nan 0.000 0.445 283 C N -0.575 118.654 119.300 -0.119 0.000 2.409 283 C HA 0.004 4.469 4.460 0.007 0.000 0.284 283 C C 2.781 177.704 174.990 -0.113 0.000 1.354 283 C CA 0.555 59.465 59.018 -0.179 0.000 1.787 283 C CB -1.698 25.926 27.740 -0.194 0.000 1.900 283 C HN 0.746 nan 8.230 nan 0.000 0.520 284 G N -0.171 108.626 108.800 -0.004 0.000 2.464 284 G HA2 0.313 4.277 3.960 0.007 0.000 0.217 284 G HA3 0.313 4.277 3.960 0.007 0.000 0.217 284 G C 0.833 175.747 174.900 0.023 0.000 1.138 284 G CA 0.824 45.970 45.100 0.078 0.000 0.793 284 G HN 0.663 nan 8.290 nan 0.000 0.539 288 V N 2.309 122.195 119.914 -0.048 0.000 3.141 288 V HA -0.121 4.004 4.120 0.007 0.000 0.265 288 V C 2.742 178.828 176.094 -0.013 0.000 1.126 288 V CA 2.457 64.745 62.300 -0.019 0.000 1.141 288 V CB -0.888 30.932 31.823 -0.005 0.000 0.743 288 V HN 0.841 nan 8.190 nan 0.000 0.492 289 T N -1.354 113.187 114.554 -0.023 0.000 2.904 289 T HA 0.127 4.482 4.350 0.007 0.000 0.267 289 T C 1.086 175.783 174.700 -0.005 0.000 1.059 289 T CA 0.964 63.061 62.100 -0.005 0.000 1.137 289 T CB -0.050 68.815 68.868 -0.005 0.000 0.879 289 T HN 0.486 nan 8.240 nan 0.000 0.467 290 A N 0.976 123.787 122.820 -0.015 0.000 2.450 290 A HA 0.693 5.017 4.320 0.007 0.000 0.281 290 A C 1.136 178.719 177.584 -0.001 0.000 1.372 290 A CA -0.449 51.584 52.037 -0.006 0.000 0.886 290 A CB 0.537 19.531 19.000 -0.010 0.000 1.462 290 A HN 0.321 nan 8.150 nan 0.000 0.514 291 K N -1.487 118.916 120.400 0.005 0.000 2.402 291 K HA 0.269 4.593 4.320 0.007 0.000 0.204 291 K C 0.405 177.016 176.600 0.018 0.000 1.056 291 K CA 0.436 56.730 56.287 0.011 0.000 1.069 291 K CB 0.411 32.919 32.500 0.013 0.000 0.888 291 K HN 0.766 nan 8.250 nan 0.000 0.546 292 G N 0.103 108.912 108.800 0.015 0.000 2.473 292 G HA2 0.623 4.588 3.960 0.007 0.000 0.321 292 G HA3 0.623 4.588 3.960 0.007 0.000 0.321 292 G C -0.568 174.341 174.900 0.015 0.000 1.200 292 G CA -0.644 44.469 45.100 0.022 0.000 0.963 292 G HN 0.208 nan 8.290 nan 0.000 0.483 296 A N 1.505 124.300 122.820 -0.042 0.000 2.577 296 A HA 0.625 4.949 4.320 0.007 0.000 0.280 296 A C 0.291 177.812 177.584 -0.105 0.000 1.331 296 A CA -0.249 51.755 52.037 -0.056 0.000 0.935 296 A CB -0.577 18.383 19.000 -0.066 0.000 1.082 296 A HN 0.491 nan 8.150 nan 0.000 0.525 297 L N 2.800 123.948 121.223 -0.124 0.000 2.456 297 L HA 0.192 4.536 4.340 0.007 0.000 0.277 297 L C -1.747 174.979 176.870 -0.240 0.000 1.124 297 L CA -1.514 53.209 54.840 -0.195 0.000 0.880 297 L CB 0.459 42.388 42.059 -0.216 0.000 1.192 297 L HN 0.274 nan 8.230 nan 0.000 0.463 298 P HA -0.024 nan 4.420 nan 0.000 0.267 298 P C -0.767 176.370 177.300 -0.271 0.000 1.201 298 P CA 0.208 63.209 63.100 -0.165 0.000 0.775 298 P CB 0.586 32.179 31.700 -0.178 0.000 0.854 299 F N 1.727 121.596 119.950 -0.133 0.000 2.457 299 F HA 0.330 4.862 4.527 0.008 0.000 0.330 299 F C -0.979 174.739 175.800 -0.137 0.000 1.069 299 F CA -2.064 55.857 58.000 -0.131 0.000 1.009 299 F CB -0.074 38.873 39.000 -0.089 0.000 1.276 299 F HN 0.220 nan 8.300 nan 0.000 0.492 300 P HA -0.163 nan 4.420 nan 0.000 0.216 300 P C 1.025 178.343 177.300 0.030 0.000 1.154 300 P CA 2.557 65.649 63.100 -0.013 0.000 0.865 300 P CB -0.287 31.419 31.700 0.010 0.000 0.789 301 D N -0.999 119.441 120.400 0.067 0.000 2.317 301 D HA -0.111 4.533 4.640 0.007 0.000 0.211 301 D C 1.815 178.147 176.300 0.052 0.000 0.966 301 D CA 0.727 54.754 54.000 0.044 0.000 0.876 301 D CB -0.818 39.992 40.800 0.018 0.000 0.927 301 D HN 0.356 nan 8.370 nan 0.000 0.519 302 Q N -1.331 118.517 119.800 0.081 0.000 2.402 302 Q HA 0.196 4.540 4.340 0.007 0.000 0.206 302 Q C 1.951 177.999 176.000 0.080 0.000 0.919 302 Q CA -0.000 55.850 55.803 0.080 0.000 0.923 302 Q CB 0.451 29.252 28.738 0.104 0.000 1.048 302 Q HN 0.471 nan 8.270 nan 0.000 0.515 303 L N 2.055 123.308 121.223 0.049 0.000 2.044 303 L HA -0.145 4.199 4.340 0.007 0.000 0.205 303 L C 1.853 178.801 176.870 0.129 0.000 1.075 303 L CA 1.722 56.593 54.840 0.051 0.000 0.747 303 L CB -0.484 41.556 42.059 -0.032 0.000 0.903 303 L HN 0.242 nan 8.230 nan 0.000 0.435 304 N N -2.023 116.725 118.700 0.081 0.000 2.142 304 N HA -0.169 4.575 4.740 0.007 0.000 0.186 304 N C 1.601 177.156 175.510 0.076 0.000 1.023 304 N CA 1.846 54.938 53.050 0.071 0.000 0.852 304 N CB -1.252 37.261 38.487 0.043 0.000 0.998 304 N HN 0.278 nan 8.380 nan 0.000 0.424 305 T N 0.695 115.298 114.554 0.083 0.000 2.803 305 T HA -0.101 4.253 4.350 0.007 0.000 0.269 305 T C 1.321 176.079 174.700 0.097 0.000 1.052 305 T CA 1.062 63.205 62.100 0.072 0.000 1.136 305 T CB -0.380 68.531 68.868 0.070 0.000 0.864 305 T HN 0.357 nan 8.240 nan 0.000 0.467 306 F N 0.741 120.690 119.950 -0.002 0.000 2.270 306 F HA 0.223 4.755 4.527 0.007 0.000 0.295 306 F C 1.790 177.589 175.800 -0.002 0.000 1.087 306 F CA 0.495 58.494 58.000 -0.002 0.000 1.365 306 F CB -0.334 38.663 39.000 -0.005 0.000 1.056 306 F HN 0.014 nan 8.300 nan 0.000 0.506 307 L N -0.473 120.796 121.223 0.077 0.000 1.970 307 L HA -0.183 4.161 4.340 0.007 0.000 0.212 307 L C 1.623 178.413 176.870 -0.134 0.000 1.071 307 L CA 1.372 56.194 54.840 -0.030 0.000 0.751 307 L CB -0.792 41.306 42.059 0.065 0.000 0.889 307 L HN 0.135 nan 8.230 nan 0.000 0.432 308 S N 0.000 115.657 115.700 -0.072 0.000 2.498 308 S HA 0.000 4.474 4.470 0.007 0.000 0.327 308 S CA 0.000 58.159 58.200 -0.069 0.000 1.107 308 S CB 0.000 63.183 63.200 -0.028 0.000 0.593 308 S HN 0.000 nan 8.310 nan 0.000 0.517