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 3g7s_1_A DATA FIRST_RESID 2 DATA SEQUENCE ELKYKIGFPS LYYPKISLAD RIDAAAEKFG EKTAIISAEP KFPSEFPESX DATA SEQUENCE NFLEICEVTK KLASGISRKG VRKGEHVGVC IPNSIDYVXT IYALWRVAAT DATA SEQUENCE PVPINPXYKS FELEHILNDS EATTLVVHSX LYENFKPVLE KTGVERVFVV DATA SEQUENCE GGEVNSLSEV XDSGSEDFEN VKVNPEEDVA LIPYTGGTTG XPKGVXLTHF DATA SEQUENCE NLAANALQLA VATGLSHXDT IVGCXPXFHS AEFGLVNLXV TVGNEYVVXG DATA SEQUENCE XFNQEXLAEN IEKYKGTFSW AVPPALNVLV NTLESSNKTY DWSYLKVFAT DATA SEQUENCE GAWPVAPALV EKLLKLAAEK CNNPRLRHNQ IWGXTEACPX VTTNPPLRLD DATA SEQUENCE KSTTQGVPXS DIELKVISLE DGRELGVGES GEIVIRGPNI FKGYWKREKE DATA SEQUENCE NQECWWYDEK GRKFFRTGDV GFIDEEGFLH FQDRVXXXXX XXXXXXXPFE DATA SEQUENCE LEALLXKHEA VXDVAVIGKP DXXXXXXPKA FIVLKPEYRG KVDEEDIIEW DATA SEQUENCE VRERISXXXX XREVEFVEEL P 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 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.629 176.600 0.048 0.000 1.382 2 E CA 0.000 56.421 56.400 0.036 0.000 0.976 2 E CB 0.000 29.717 29.700 0.029 0.000 0.812 3 L N 3.064 124.320 121.223 0.056 0.000 2.332 3 L HA 0.535 4.862 4.340 -0.022 0.000 0.269 3 L C 1.159 178.080 176.870 0.086 0.000 1.016 3 L CA -0.687 54.203 54.840 0.083 0.000 0.809 3 L CB 1.377 43.497 42.059 0.102 0.000 1.280 3 L HN 0.436 nan 8.230 nan 0.000 0.447 4 K N -0.396 120.075 120.400 0.118 0.000 2.372 4 K HA 0.180 4.487 4.320 -0.022 0.000 0.200 4 K C -0.705 176.013 176.600 0.198 0.000 1.022 4 K CA -0.064 56.294 56.287 0.118 0.000 1.125 4 K CB 0.456 33.014 32.500 0.096 0.000 0.855 4 K HN 0.465 nan 8.250 nan 0.000 0.524 5 Y N 0.847 121.178 120.300 0.052 0.000 2.480 5 Y HA 0.346 4.881 4.550 -0.024 0.000 0.329 5 Y C -1.930 174.011 175.900 0.068 0.000 1.127 5 Y CA -1.042 57.094 58.100 0.060 0.000 1.037 5 Y CB 1.895 40.400 38.460 0.076 0.000 1.320 5 Y HN -0.122 nan 8.280 nan 0.000 0.446 6 K N 6.905 127.094 120.400 -0.352 0.000 2.358 6 K HA 0.762 5.069 4.320 -0.022 0.000 0.260 6 K C -1.617 174.798 176.600 -0.308 0.000 0.956 6 K CA -0.476 55.683 56.287 -0.213 0.000 0.834 6 K CB 2.202 34.607 32.500 -0.159 0.000 1.102 6 K HN 0.647 nan 8.250 nan 0.000 0.431 7 I N 0.970 121.466 120.570 -0.123 0.000 2.828 7 I HA 0.649 4.806 4.170 -0.022 0.000 0.295 7 I C -1.285 174.714 176.117 -0.197 0.000 1.459 7 I CA -0.245 60.975 61.300 -0.132 0.000 1.015 7 I CB 2.006 40.025 38.000 0.033 0.000 1.345 7 I HN 0.734 nan 8.210 nan 0.000 0.449 8 G N 4.040 112.670 108.800 -0.282 0.000 2.548 8 G HA2 0.536 4.483 3.960 -0.022 0.000 0.301 8 G HA3 0.536 4.483 3.960 -0.022 0.000 0.301 8 G C -2.174 172.463 174.900 -0.439 0.000 1.349 8 G CA -0.598 44.286 45.100 -0.359 0.000 0.792 8 G HN 0.317 nan 8.290 nan 0.000 0.481 9 F N 1.786 121.727 119.950 -0.016 0.000 2.421 9 F HA 0.533 5.047 4.527 -0.021 0.000 0.337 9 F C -1.401 174.402 175.800 0.006 0.000 1.105 9 F CA -1.976 56.021 58.000 -0.004 0.000 1.049 9 F CB 1.673 40.669 39.000 -0.007 0.000 1.139 9 F HN 0.134 nan 8.300 nan 0.000 0.479 10 P HA 0.010 nan 4.420 nan 0.000 0.268 10 P C -0.286 177.071 177.300 0.094 0.000 1.204 10 P CA -0.136 63.029 63.100 0.108 0.000 0.768 10 P CB 1.178 32.925 31.700 0.078 0.000 0.842 11 S N 2.434 118.176 115.700 0.072 0.000 2.549 11 S HA 0.212 4.669 4.470 -0.022 0.000 0.286 11 S C 0.141 174.734 174.600 -0.011 0.000 1.314 11 S CA -0.281 57.956 58.200 0.062 0.000 1.062 11 S CB -0.507 62.731 63.200 0.063 0.000 0.865 11 S HN 0.302 nan 8.310 nan 0.000 0.498 12 L N 3.186 124.338 121.223 -0.119 0.000 2.235 12 L HA 0.583 4.910 4.340 -0.022 0.000 0.260 12 L C -0.946 175.615 176.870 -0.516 0.000 1.025 12 L CA -1.235 53.415 54.840 -0.316 0.000 0.836 12 L CB 0.977 42.777 42.059 -0.432 0.000 1.395 12 L HN 0.684 nan 8.230 nan 0.000 0.443 13 Y N 0.289 120.260 120.300 -0.547 0.000 2.331 13 Y HA 0.476 5.013 4.550 -0.022 0.000 0.338 13 Y C -1.341 174.237 175.900 -0.538 0.000 0.992 13 Y CA -0.733 57.117 58.100 -0.418 0.000 1.121 13 Y CB 0.763 39.112 38.460 -0.185 0.000 1.184 13 Y HN 0.198 nan 8.280 nan 0.000 0.469 14 Y N 7.622 127.437 120.300 -0.809 0.000 2.342 14 Y HA 0.402 4.939 4.550 -0.022 0.000 0.338 14 Y C -2.163 173.353 175.900 -0.641 0.000 0.965 14 Y CA -2.992 54.778 58.100 -0.550 0.000 1.159 14 Y CB 0.669 38.932 38.460 -0.329 0.000 1.157 14 Y HN 0.510 nan 8.280 nan 0.000 0.486 15 P HA 0.147 nan 4.420 nan 0.000 0.275 15 P C -1.052 176.335 177.300 0.145 0.000 1.228 15 P CA -0.620 62.494 63.100 0.023 0.000 0.786 15 P CB 1.302 33.068 31.700 0.110 0.000 0.927 16 K N 3.832 124.322 120.400 0.151 0.000 2.290 16 K HA 0.416 4.723 4.320 -0.022 0.000 0.250 16 K C 0.301 176.952 176.600 0.084 0.000 1.092 16 K CA -0.328 56.048 56.287 0.148 0.000 1.006 16 K CB -0.058 32.466 32.500 0.040 0.000 1.549 16 K HN 0.515 nan 8.250 nan 0.000 0.436 17 I N -2.736 117.883 120.570 0.083 0.000 3.264 17 I HA 0.448 4.605 4.170 -0.022 0.000 0.315 17 I C -0.324 175.809 176.117 0.025 0.000 1.154 17 I CA -1.125 60.195 61.300 0.034 0.000 0.962 17 I CB 1.980 39.999 38.000 0.031 0.000 1.265 17 I HN 0.086 nan 8.210 nan 0.000 0.463 18 S N 1.317 117.019 115.700 0.004 0.000 2.523 18 S HA 0.387 4.844 4.470 -0.022 0.000 0.275 18 S C 0.965 175.624 174.600 0.098 0.000 1.281 18 S CA -0.601 57.632 58.200 0.054 0.000 1.050 18 S CB 0.467 63.668 63.200 0.001 0.000 0.937 18 S HN 0.674 nan 8.310 nan 0.000 0.492 19 L N 4.267 125.556 121.223 0.109 0.000 2.197 19 L HA -0.190 4.136 4.340 -0.022 0.000 0.215 19 L C 2.721 179.543 176.870 -0.080 0.000 1.095 19 L CA 1.621 56.317 54.840 -0.240 0.000 0.764 19 L CB -0.702 40.782 42.059 -0.958 0.000 0.897 19 L HN 0.870 nan 8.230 nan 0.000 0.436 20 A N -0.684 122.167 122.820 0.052 0.000 2.067 20 A HA -0.182 4.125 4.320 -0.022 0.000 0.219 20 A C 1.831 179.434 177.584 0.032 0.000 1.158 20 A CA 1.459 53.551 52.037 0.092 0.000 0.661 20 A CB -0.328 18.786 19.000 0.190 0.000 0.801 20 A HN 0.359 nan 8.150 nan 0.000 0.452 21 D N -0.252 120.162 120.400 0.024 0.000 2.264 21 D HA -0.100 4.527 4.640 -0.022 0.000 0.208 21 D C 1.995 178.292 176.300 -0.006 0.000 0.966 21 D CA 0.705 54.712 54.000 0.012 0.000 0.864 21 D CB -0.248 40.557 40.800 0.009 0.000 0.933 21 D HN 0.449 nan 8.370 nan 0.000 0.499 22 R N 0.172 120.658 120.500 -0.024 0.000 2.115 22 R HA 0.018 4.345 4.340 -0.022 0.000 0.230 22 R C 2.438 178.731 176.300 -0.012 0.000 1.111 22 R CA 0.393 56.480 56.100 -0.022 0.000 0.976 22 R CB -0.075 30.205 30.300 -0.032 0.000 0.870 22 R HN 0.251 nan 8.270 nan 0.000 0.445 23 I N 0.883 121.423 120.570 -0.050 0.000 2.179 23 I HA -0.289 3.868 4.170 -0.022 0.000 0.242 23 I C 1.745 177.888 176.117 0.043 0.000 1.088 23 I CA 1.309 62.594 61.300 -0.025 0.000 1.357 23 I CB -0.350 37.596 38.000 -0.089 0.000 1.051 23 I HN 0.112 nan 8.210 nan 0.000 0.409 24 D N 1.247 121.663 120.400 0.027 0.000 2.084 24 D HA -0.160 4.467 4.640 -0.022 0.000 0.194 24 D C 2.298 178.600 176.300 0.003 0.000 0.990 24 D CA 1.754 55.771 54.000 0.028 0.000 0.826 24 D CB -0.161 40.653 40.800 0.023 0.000 0.971 24 D HN 0.351 nan 8.370 nan 0.000 0.453 25 A N 1.477 124.285 122.820 -0.019 0.000 1.883 25 A HA -0.122 4.185 4.320 -0.022 0.000 0.217 25 A C 2.375 179.887 177.584 -0.120 0.000 1.186 25 A CA 2.489 54.485 52.037 -0.069 0.000 0.624 25 A CB -0.778 18.183 19.000 -0.064 0.000 0.822 25 A HN 0.255 nan 8.150 nan 0.000 0.444 26 A N -0.202 122.597 122.820 -0.036 0.000 1.940 26 A HA 0.110 4.417 4.320 -0.022 0.000 0.219 26 A C 2.505 180.070 177.584 -0.031 0.000 1.176 26 A CA 2.237 54.270 52.037 -0.006 0.000 0.631 26 A CB -1.026 18.102 19.000 0.214 0.000 0.814 26 A HN 1.119 nan 8.150 nan 0.000 0.446 27 A N -0.573 122.293 122.820 0.077 0.000 1.877 27 A HA -0.171 4.136 4.320 -0.022 0.000 0.216 27 A C 2.014 179.595 177.584 -0.005 0.000 1.186 27 A CA 1.726 53.832 52.037 0.116 0.000 0.620 27 A CB -0.427 18.639 19.000 0.110 0.000 0.822 27 A HN 0.480 nan 8.150 nan 0.000 0.443 28 E N 0.087 120.238 120.200 -0.082 0.000 2.047 28 E HA -0.150 4.187 4.350 -0.022 0.000 0.191 28 E C 2.060 178.513 176.600 -0.244 0.000 0.987 28 E CA 1.308 57.632 56.400 -0.127 0.000 0.799 28 E CB -0.253 29.377 29.700 -0.117 0.000 0.752 28 E HN 0.664 nan 8.360 nan 0.000 0.449 29 K N -0.293 119.829 120.400 -0.463 0.000 2.001 29 K HA -0.074 4.233 4.320 -0.022 0.000 0.208 29 K C 1.946 178.079 176.600 -0.779 0.000 1.048 29 K CA 1.308 57.127 56.287 -0.780 0.000 0.932 29 K CB -0.142 31.512 32.500 -1.409 0.000 0.715 29 K HN 0.070 nan 8.250 nan 0.000 0.437 30 F N 0.037 119.838 119.950 -0.248 0.000 2.714 30 F HA 0.256 4.770 4.527 -0.022 0.000 0.294 30 F C 1.730 177.516 175.800 -0.023 0.000 1.120 30 F CA 0.203 58.059 58.000 -0.240 0.000 1.398 30 F CB -0.607 37.979 39.000 -0.689 0.000 1.120 30 F HN 0.188 nan 8.300 nan 0.000 0.589 31 G N 1.259 110.132 108.800 0.122 0.000 2.690 31 G HA2 -0.416 3.531 3.960 -0.022 0.000 0.334 31 G HA3 -0.416 3.531 3.960 -0.022 0.000 0.334 31 G C 1.131 176.186 174.900 0.258 0.000 1.250 31 G CA 0.892 46.091 45.100 0.164 0.000 0.994 31 G HN 0.396 nan 8.290 nan 0.000 0.549 32 E N 1.410 121.725 120.200 0.191 0.000 2.511 32 E HA 0.083 4.420 4.350 -0.022 0.000 0.196 32 E C 1.220 177.941 176.600 0.202 0.000 1.066 32 E CA 0.203 56.706 56.400 0.171 0.000 0.871 32 E CB 0.076 29.842 29.700 0.111 0.000 0.863 32 E HN 0.442 nan 8.360 nan 0.000 0.520 33 K N 1.712 122.300 120.400 0.313 0.000 2.448 33 K HA 0.013 4.320 4.320 -0.022 0.000 0.278 33 K C -0.414 176.334 176.600 0.247 0.000 1.009 33 K CA 0.158 56.638 56.287 0.322 0.000 0.995 33 K CB 0.642 33.403 32.500 0.435 0.000 0.917 33 K HN -0.206 nan 8.250 nan 0.000 0.481 34 T N 3.543 118.162 114.554 0.109 0.000 2.853 34 T HA 0.103 4.440 4.350 -0.022 0.000 0.298 34 T C 0.836 175.441 174.700 -0.158 0.000 0.978 34 T CA 0.074 62.158 62.100 -0.028 0.000 1.152 34 T CB 1.237 70.106 68.868 0.003 0.000 0.914 34 T HN 0.727 nan 8.240 nan 0.000 0.539 35 A N 4.080 126.607 122.820 -0.490 0.000 1.963 35 A HA 0.511 4.818 4.320 -0.022 0.000 0.207 35 A C 0.694 178.096 177.584 -0.304 0.000 1.243 35 A CA 0.179 51.740 52.037 -0.793 0.000 0.728 35 A CB 0.291 18.260 19.000 -1.718 0.000 0.895 35 A HN 0.746 nan 8.150 nan 0.000 0.467 36 I N -0.416 120.023 120.570 -0.219 0.000 2.802 36 I HA 0.568 4.725 4.170 -0.022 0.000 0.298 36 I C -2.118 173.952 176.117 -0.077 0.000 1.176 36 I CA -1.163 60.086 61.300 -0.085 0.000 1.025 36 I CB 2.219 40.180 38.000 -0.065 0.000 1.243 36 I HN 0.129 nan 8.210 nan 0.000 0.424 37 I N 4.933 125.451 120.570 -0.087 0.000 2.569 37 I HA 0.235 4.392 4.170 -0.022 0.000 0.290 37 I C -0.508 175.516 176.117 -0.156 0.000 1.088 37 I CA -0.545 60.684 61.300 -0.117 0.000 1.047 37 I CB 2.227 40.119 38.000 -0.180 0.000 1.237 37 I HN 0.417 nan 8.210 nan 0.000 0.421 38 S N 4.941 120.590 115.700 -0.085 0.000 2.411 38 S HA 0.737 5.194 4.470 -0.022 0.000 0.294 38 S C -0.152 174.384 174.600 -0.108 0.000 1.115 38 S CA -0.364 57.792 58.200 -0.073 0.000 1.071 38 S CB 0.337 63.538 63.200 0.002 0.000 0.967 38 S HN 0.650 nan 8.310 nan 0.000 0.488 39 A N 4.392 127.100 122.820 -0.186 0.000 2.282 39 A HA 0.667 4.974 4.320 -0.022 0.000 0.324 39 A C -0.194 177.329 177.584 -0.102 0.000 1.119 39 A CA -0.840 51.109 52.037 -0.147 0.000 0.880 39 A CB 0.524 19.337 19.000 -0.311 0.000 1.294 39 A HN 0.822 nan 8.150 nan 0.000 0.493 40 E N 1.181 121.346 120.200 -0.059 0.000 2.390 40 E HA 0.305 4.642 4.350 -0.022 0.000 0.261 40 E C -2.199 174.325 176.600 -0.128 0.000 1.076 40 E CA -1.385 54.958 56.400 -0.096 0.000 0.905 40 E CB 0.342 30.005 29.700 -0.061 0.000 0.984 40 E HN 0.448 nan 8.360 nan 0.000 0.427 41 P HA 0.093 nan 4.420 nan 0.000 0.285 41 P C -1.335 175.749 177.300 -0.359 0.000 1.259 41 P CA -0.301 62.646 63.100 -0.256 0.000 0.794 41 P CB 0.728 32.257 31.700 -0.286 0.000 0.940 42 K N 2.033 122.220 120.400 -0.356 0.000 2.318 42 K HA 0.604 4.911 4.320 -0.022 0.000 0.249 42 K C -1.043 175.317 176.600 -0.400 0.000 0.942 42 K CA -0.812 55.284 56.287 -0.319 0.000 0.808 42 K CB 1.222 33.654 32.500 -0.113 0.000 1.189 42 K HN 0.099 nan 8.250 nan 0.000 0.428 43 F N 1.450 121.395 119.950 -0.007 0.000 2.440 43 F HA 0.371 4.885 4.527 -0.022 0.000 0.328 43 F C -1.691 174.149 175.800 0.067 0.000 1.070 43 F CA -2.432 55.562 58.000 -0.010 0.000 1.011 43 F CB 0.367 39.292 39.000 -0.125 0.000 1.226 43 F HN 0.490 nan 8.300 nan 0.000 0.491 44 P HA 0.010 nan 4.420 nan 0.000 0.261 44 P C -0.703 176.773 177.300 0.293 0.000 1.173 44 P CA 0.201 63.455 63.100 0.256 0.000 0.760 44 P CB 1.056 32.905 31.700 0.249 0.000 0.783 45 S N 1.286 117.085 115.700 0.164 0.000 2.599 45 S HA 0.289 4.746 4.470 -0.022 0.000 0.287 45 S C 0.128 174.724 174.600 -0.008 0.000 1.105 45 S CA -0.677 57.607 58.200 0.140 0.000 0.899 45 S CB 1.399 64.708 63.200 0.183 0.000 1.100 45 S HN 0.414 nan 8.310 nan 0.000 0.482 46 E N 1.101 121.207 120.200 -0.156 0.000 2.496 46 E HA 0.259 4.595 4.350 -0.022 0.000 0.200 46 E C -1.213 174.933 176.600 -0.757 0.000 1.016 46 E CA 0.065 56.192 56.400 -0.455 0.000 0.962 46 E CB 0.372 29.703 29.700 -0.615 0.000 1.071 46 E HN 0.442 nan 8.360 nan 0.000 0.457 47 F N 0.132 120.086 119.950 0.007 0.000 2.629 47 F HA 0.407 4.921 4.527 -0.022 0.000 0.316 47 F C -2.122 173.682 175.800 0.008 0.000 1.081 47 F CA -2.724 55.277 58.000 0.002 0.000 0.954 47 F CB 0.422 39.420 39.000 -0.002 0.000 1.337 47 F HN -0.203 nan 8.300 nan 0.000 0.474 48 P HA 0.086 nan 4.420 nan 0.000 0.271 48 P C 0.606 177.964 177.300 0.097 0.000 1.244 48 P CA -0.178 62.990 63.100 0.113 0.000 0.793 48 P CB 0.624 32.379 31.700 0.091 0.000 0.984 49 E N -0.178 120.061 120.200 0.065 0.000 2.204 49 E HA -0.091 4.245 4.350 -0.022 0.000 0.195 49 E C 0.187 176.808 176.600 0.035 0.000 0.990 49 E CA 0.834 57.265 56.400 0.051 0.000 0.821 49 E CB 0.153 29.882 29.700 0.048 0.000 0.750 49 E HN 0.523 nan 8.360 nan 0.000 0.477 53 F N 0.009 120.015 119.950 0.094 0.000 2.216 53 F HA 0.174 4.688 4.527 -0.022 0.000 0.300 53 F C 1.958 177.811 175.800 0.089 0.000 1.085 53 F CA 0.763 58.831 58.000 0.112 0.000 1.326 53 F CB -0.267 38.842 39.000 0.181 0.000 1.027 53 F HN 0.338 nan 8.300 nan 0.000 0.497 54 L N -0.242 121.121 121.223 0.233 0.000 2.046 54 L HA -0.198 4.129 4.340 -0.022 0.000 0.208 54 L C 2.305 179.238 176.870 0.104 0.000 1.077 54 L CA 1.491 56.421 54.840 0.149 0.000 0.747 54 L CB -0.669 41.460 42.059 0.117 0.000 0.896 54 L HN 0.166 nan 8.230 nan 0.000 0.432 55 E N 0.297 120.544 120.200 0.077 0.000 2.077 55 E HA -0.203 4.134 4.350 -0.022 0.000 0.193 55 E C 2.284 178.910 176.600 0.043 0.000 0.989 55 E CA 1.137 57.569 56.400 0.053 0.000 0.800 55 E CB -0.086 29.634 29.700 0.034 0.000 0.746 55 E HN 0.474 nan 8.360 nan 0.000 0.452 56 I N 0.876 121.466 120.570 0.034 0.000 2.226 56 I HA -0.325 3.832 4.170 -0.022 0.000 0.245 56 I C 2.785 178.949 176.117 0.079 0.000 1.100 56 I CA 0.608 61.929 61.300 0.035 0.000 1.374 56 I CB -0.368 37.669 38.000 0.062 0.000 1.057 56 I HN 0.321 nan 8.210 nan 0.000 0.413 57 C N 1.345 120.707 119.300 0.104 0.000 2.413 57 C HA -0.174 4.273 4.460 -0.022 0.000 0.277 57 C C 2.873 177.912 174.990 0.080 0.000 1.228 57 C CA 1.339 60.416 59.018 0.098 0.000 1.731 57 C CB -0.885 26.918 27.740 0.106 0.000 2.042 57 C HN 0.451 nan 8.230 nan 0.000 0.468 58 E N 0.713 120.958 120.200 0.074 0.000 2.047 58 E HA -0.133 4.204 4.350 -0.022 0.000 0.191 58 E C 2.376 179.010 176.600 0.058 0.000 0.987 58 E CA 1.873 58.313 56.400 0.066 0.000 0.799 58 E CB -1.005 28.733 29.700 0.063 0.000 0.752 58 E HN 0.767 nan 8.360 nan 0.000 0.449 59 V N 0.528 120.476 119.914 0.056 0.000 2.407 59 V HA -0.196 3.911 4.120 -0.022 0.000 0.248 59 V C 2.406 178.520 176.094 0.034 0.000 1.055 59 V CA 2.391 64.731 62.300 0.066 0.000 1.049 59 V CB -1.790 30.087 31.823 0.090 0.000 0.662 59 V HN 0.285 nan 8.190 nan 0.000 0.455 60 T N -2.777 111.788 114.554 0.018 0.000 3.072 60 T HA -0.049 4.288 4.350 -0.022 0.000 0.266 60 T C 1.749 176.424 174.700 -0.042 0.000 1.127 60 T CA 1.419 63.517 62.100 -0.002 0.000 1.107 60 T CB -0.368 68.537 68.868 0.060 0.000 0.910 60 T HN 0.586 nan 8.240 nan 0.000 0.513 61 K N 0.919 121.315 120.400 -0.006 0.000 2.067 61 K HA 0.134 4.441 4.320 -0.022 0.000 0.203 61 K C 2.537 179.078 176.600 -0.097 0.000 1.048 61 K CA 0.774 57.055 56.287 -0.010 0.000 0.954 61 K CB -0.007 32.556 32.500 0.105 0.000 0.737 61 K HN 0.260 nan 8.250 nan 0.000 0.444 62 K N 0.708 121.086 120.400 -0.036 0.000 2.097 62 K HA -0.133 4.173 4.320 -0.022 0.000 0.206 62 K C 2.056 178.588 176.600 -0.113 0.000 1.049 62 K CA 0.806 57.066 56.287 -0.045 0.000 0.933 62 K CB -0.068 32.431 32.500 -0.002 0.000 0.717 62 K HN 0.003 nan 8.250 nan 0.000 0.442 63 L N 0.899 122.051 121.223 -0.119 0.000 2.044 63 L HA -0.054 4.273 4.340 -0.022 0.000 0.205 63 L C 2.180 178.883 176.870 -0.279 0.000 1.075 63 L CA 1.656 56.400 54.840 -0.160 0.000 0.747 63 L CB -0.690 41.312 42.059 -0.094 0.000 0.903 63 L HN 0.083 nan 8.230 nan 0.000 0.435 64 A N -1.366 121.227 122.820 -0.378 0.000 1.883 64 A HA -0.271 4.036 4.320 -0.022 0.000 0.217 64 A C 2.540 179.632 177.584 -0.820 0.000 1.186 64 A CA 2.206 53.863 52.037 -0.634 0.000 0.624 64 A CB -1.273 17.190 19.000 -0.895 0.000 0.822 64 A HN 0.561 nan 8.150 nan 0.000 0.444 65 S N -0.652 114.572 115.700 -0.793 0.000 2.348 65 S HA -0.044 4.412 4.470 -0.022 0.000 0.221 65 S C 2.106 176.617 174.600 -0.149 0.000 1.033 65 S CA 1.964 59.964 58.200 -0.334 0.000 1.010 65 S CB -0.909 62.279 63.200 -0.019 0.000 0.891 65 S HN 0.720 nan 8.310 nan 0.000 0.442 66 G N 2.002 110.705 108.800 -0.161 0.000 2.459 66 G HA2 -0.186 3.761 3.960 -0.022 0.000 0.217 66 G HA3 -0.186 3.761 3.960 -0.022 0.000 0.217 66 G C 1.447 176.256 174.900 -0.152 0.000 1.183 66 G CA 1.217 46.242 45.100 -0.125 0.000 0.776 66 G HN 0.781 nan 8.290 nan 0.000 0.552 67 I N -1.102 119.316 120.570 -0.254 0.000 2.614 67 I HA 0.056 4.213 4.170 -0.022 0.000 0.258 67 I C 2.416 178.481 176.117 -0.085 0.000 1.189 67 I CA 1.929 63.055 61.300 -0.290 0.000 1.462 67 I CB -0.319 37.434 38.000 -0.413 0.000 1.092 67 I HN 0.108 nan 8.210 nan 0.000 0.442 68 S N 1.235 116.894 115.700 -0.068 0.000 2.362 68 S HA -0.032 4.425 4.470 -0.022 0.000 0.221 68 S C 2.200 176.837 174.600 0.061 0.000 1.032 68 S CA 0.874 59.093 58.200 0.031 0.000 0.973 68 S CB -0.239 63.018 63.200 0.095 0.000 0.849 68 S HN 0.531 nan 8.310 nan 0.000 0.465 69 R N 0.725 121.254 120.500 0.049 0.000 2.193 69 R HA 0.057 4.384 4.340 -0.022 0.000 0.229 69 R C 1.884 178.221 176.300 0.062 0.000 1.110 69 R CA 0.987 57.121 56.100 0.057 0.000 0.988 69 R CB -0.101 30.226 30.300 0.045 0.000 0.871 69 R HN 0.354 nan 8.270 nan 0.000 0.458 70 K N -0.793 119.653 120.400 0.077 0.000 2.444 70 K HA 0.084 4.391 4.320 -0.022 0.000 0.193 70 K C 0.946 177.626 176.600 0.133 0.000 1.024 70 K CA 0.671 57.036 56.287 0.129 0.000 1.077 70 K CB 1.044 33.691 32.500 0.245 0.000 0.833 70 K HN 0.402 nan 8.250 nan 0.000 0.517 71 G N 0.601 109.466 108.800 0.108 0.000 2.545 71 G HA2 -0.200 3.746 3.960 -0.022 0.000 0.195 71 G HA3 -0.200 3.746 3.960 -0.022 0.000 0.195 71 G C 0.112 175.067 174.900 0.093 0.000 1.009 71 G CA -0.442 44.712 45.100 0.090 0.000 0.703 71 G HN 0.041 nan 8.290 nan 0.000 0.479 72 V N 3.558 123.542 119.914 0.117 0.000 2.617 72 V HA 0.448 4.555 4.120 -0.022 0.000 0.304 72 V C 0.650 176.797 176.094 0.089 0.000 1.040 72 V CA 0.173 62.536 62.300 0.104 0.000 1.149 72 V CB 0.813 32.695 31.823 0.098 0.000 0.914 72 V HN 0.409 nan 8.190 nan 0.000 0.487 73 R N 3.037 123.588 120.500 0.086 0.000 2.892 73 R HA 0.447 4.774 4.340 -0.022 0.000 0.265 73 R C -0.230 176.127 176.300 0.095 0.000 1.025 73 R CA -1.268 54.883 56.100 0.085 0.000 0.982 73 R CB 1.315 31.656 30.300 0.069 0.000 1.185 73 R HN 0.725 nan 8.270 nan 0.000 0.484 74 K N 0.230 120.687 120.400 0.094 0.000 2.485 74 K HA 0.041 4.348 4.320 -0.022 0.000 0.277 74 K C 0.720 177.380 176.600 0.100 0.000 0.990 74 K CA 1.572 57.919 56.287 0.100 0.000 0.994 74 K CB 0.094 32.642 32.500 0.079 0.000 0.906 74 K HN 0.728 nan 8.250 nan 0.000 0.488 75 G N 2.399 111.273 108.800 0.123 0.000 2.234 75 G HA2 -0.339 3.608 3.960 -0.022 0.000 0.260 75 G HA3 -0.339 3.608 3.960 -0.022 0.000 0.260 75 G C 0.048 175.051 174.900 0.172 0.000 0.987 75 G CA 0.520 45.704 45.100 0.140 0.000 0.625 75 G HN 0.752 nan 8.290 nan 0.000 0.532 76 E N 1.102 121.385 120.200 0.139 0.000 2.415 76 E HA 0.188 4.525 4.350 -0.022 0.000 0.263 76 E C 0.044 176.766 176.600 0.204 0.000 0.995 76 E CA -0.326 56.152 56.400 0.130 0.000 0.915 76 E CB 0.027 29.784 29.700 0.095 0.000 0.951 76 E HN 0.605 nan 8.360 nan 0.000 0.449 77 H N 3.179 122.231 119.070 -0.030 0.000 2.934 77 H HA 0.169 4.712 4.556 -0.022 0.000 0.273 77 H C -0.626 174.681 175.328 -0.036 0.000 1.121 77 H CA -0.836 55.171 56.048 -0.069 0.000 1.451 77 H CB 0.657 30.330 29.762 -0.149 0.000 1.469 77 H HN 0.155 nan 8.280 nan 0.000 0.476 78 V N 3.845 123.795 119.914 0.060 0.000 2.370 78 V HA 0.225 4.332 4.120 -0.022 0.000 0.283 78 V C 0.948 177.025 176.094 -0.030 0.000 1.023 78 V CA -0.815 61.494 62.300 0.016 0.000 0.857 78 V CB 1.468 33.294 31.823 0.005 0.000 0.985 78 V HN 0.895 nan 8.190 nan 0.000 0.443 79 G N 3.579 112.356 108.800 -0.038 0.000 2.442 79 G HA2 0.459 4.406 3.960 -0.022 0.000 0.249 79 G HA3 0.459 4.406 3.960 -0.022 0.000 0.249 79 G C -0.682 174.158 174.900 -0.100 0.000 1.263 79 G CA -0.123 44.940 45.100 -0.061 0.000 0.846 79 G HN 0.604 nan 8.290 nan 0.000 0.555 80 V N 1.637 121.493 119.914 -0.097 0.000 2.462 80 V HA 0.296 4.403 4.120 -0.022 0.000 0.288 80 V C -0.549 175.521 176.094 -0.041 0.000 1.020 80 V CA -0.837 61.384 62.300 -0.131 0.000 0.857 80 V CB 1.555 33.210 31.823 -0.280 0.000 1.013 80 V HN 0.869 nan 8.190 nan 0.000 0.431 81 C N 7.992 127.289 119.300 -0.005 0.000 2.521 81 C HA 0.752 5.199 4.460 -0.022 0.000 0.291 81 C C -0.455 174.599 174.990 0.108 0.000 1.074 81 C CA -0.287 58.778 59.018 0.078 0.000 1.495 81 C CB -1.395 26.483 27.740 0.230 0.000 1.862 81 C HN 0.786 nan 8.230 nan 0.000 0.418 82 I N 7.003 127.666 120.570 0.156 0.000 2.656 82 I HA 0.457 4.614 4.170 -0.022 0.000 0.292 82 I C -2.160 174.028 176.117 0.117 0.000 1.144 82 I CA -1.690 59.717 61.300 0.178 0.000 1.038 82 I CB 2.577 40.724 38.000 0.245 0.000 1.244 82 I HN 0.346 nan 8.210 nan 0.000 0.420 83 P HA 0.120 nan 4.420 nan 0.000 0.274 83 P C -0.827 176.466 177.300 -0.012 0.000 1.246 83 P CA -0.471 62.548 63.100 -0.136 0.000 0.795 83 P CB 0.461 31.885 31.700 -0.460 0.000 1.006 84 N N 0.227 118.923 118.700 -0.007 0.000 2.219 84 N HA 0.140 4.866 4.740 -0.022 0.000 0.263 84 N C 0.148 175.734 175.510 0.126 0.000 1.269 84 N CA 1.049 54.110 53.050 0.018 0.000 0.831 84 N CB -0.325 38.195 38.487 0.054 0.000 1.059 84 N HN 0.592 nan 8.380 nan 0.000 0.475 85 S N 0.027 115.803 115.700 0.128 0.000 2.701 85 S HA 0.208 4.665 4.470 -0.022 0.000 0.267 85 S C 0.495 175.173 174.600 0.130 0.000 1.034 85 S CA -0.907 57.386 58.200 0.156 0.000 0.867 85 S CB -0.007 63.319 63.200 0.209 0.000 1.123 85 S HN 0.269 nan 8.310 nan 0.000 0.470 86 I N 1.139 121.770 120.570 0.102 0.000 2.439 86 I HA -0.098 4.059 4.170 -0.022 0.000 0.251 86 I C 1.705 177.778 176.117 -0.073 0.000 1.139 86 I CA 1.430 62.723 61.300 -0.012 0.000 1.438 86 I CB -0.664 37.321 38.000 -0.026 0.000 1.085 86 I HN 0.707 nan 8.210 nan 0.000 0.427 87 D N 0.281 120.769 120.400 0.146 0.000 2.123 87 D HA -0.266 4.361 4.640 -0.022 0.000 0.196 87 D C 1.935 178.275 176.300 0.067 0.000 0.992 87 D CA 1.353 55.497 54.000 0.240 0.000 0.833 87 D CB -0.251 40.760 40.800 0.352 0.000 0.954 87 D HN 0.342 nan 8.370 nan 0.000 0.455 88 Y N 1.538 121.817 120.300 -0.035 0.000 2.114 88 Y HA -0.139 4.398 4.550 -0.022 0.000 0.284 88 Y C 0.972 176.731 175.900 -0.234 0.000 1.143 88 Y CA 0.839 58.870 58.100 -0.115 0.000 1.135 88 Y CB -0.356 38.052 38.460 -0.086 0.000 0.980 88 Y HN -0.236 nan 8.280 nan 0.000 0.499 92 I N 1.930 122.150 120.570 -0.583 0.000 2.208 92 I HA -0.120 4.037 4.170 -0.022 0.000 0.245 92 I C 2.211 177.957 176.117 -0.620 0.000 1.097 92 I CA 1.969 62.807 61.300 -0.770 0.000 1.363 92 I CB -1.117 36.294 38.000 -0.981 0.000 1.051 92 I HN 0.328 nan 8.210 nan 0.000 0.413 93 Y N 1.106 121.128 120.300 -0.465 0.000 2.181 93 Y HA -0.103 4.434 4.550 -0.022 0.000 0.288 93 Y C 2.718 178.574 175.900 -0.074 0.000 1.146 93 Y CA 0.788 58.780 58.100 -0.179 0.000 1.164 93 Y CB -1.316 37.096 38.460 -0.080 0.000 0.982 93 Y HN 0.140 nan 8.280 nan 0.000 0.515 94 A N -0.084 122.744 122.820 0.014 0.000 1.898 94 A HA -0.125 4.182 4.320 -0.022 0.000 0.216 94 A C 2.376 179.933 177.584 -0.046 0.000 1.181 94 A CA 1.289 53.292 52.037 -0.056 0.000 0.620 94 A CB -1.100 17.819 19.000 -0.135 0.000 0.819 94 A HN 0.433 nan 8.150 nan 0.000 0.442 95 L N -2.062 119.112 121.223 -0.081 0.000 2.191 95 L HA -0.183 4.144 4.340 -0.022 0.000 0.212 95 L C 2.467 179.449 176.870 0.187 0.000 1.103 95 L CA 0.643 55.470 54.840 -0.022 0.000 0.769 95 L CB -0.356 41.631 42.059 -0.119 0.000 0.908 95 L HN 0.561 nan 8.230 nan 0.000 0.438 96 W N 0.278 121.619 121.300 0.070 0.000 2.518 96 W HA -0.008 4.638 4.660 -0.022 0.000 0.273 96 W C 2.647 179.258 176.519 0.153 0.000 1.247 96 W CA 0.367 57.785 57.345 0.121 0.000 1.288 96 W CB -0.508 29.011 29.460 0.098 0.000 1.107 96 W HN 0.093 nan 8.180 nan 0.000 0.586 97 R N 0.237 120.937 120.500 0.333 0.000 2.092 97 R HA -0.104 4.223 4.340 -0.022 0.000 0.231 97 R C 1.874 178.391 176.300 0.361 0.000 1.119 97 R CA 1.846 58.129 56.100 0.305 0.000 0.970 97 R CB -0.744 29.686 30.300 0.217 0.000 0.864 97 R HN 0.151 nan 8.270 nan 0.000 0.440 98 V N -2.795 117.271 119.914 0.254 0.000 3.623 98 V HA 0.365 4.472 4.120 -0.022 0.000 0.271 98 V C 0.918 177.144 176.094 0.219 0.000 1.248 98 V CA 0.562 63.021 62.300 0.265 0.000 1.156 98 V CB 0.031 31.938 31.823 0.140 0.000 0.870 98 V HN 0.283 nan 8.190 nan 0.000 0.453 99 A N -0.865 122.104 122.820 0.249 0.000 2.905 99 A HA -0.038 4.269 4.320 -0.022 0.000 0.260 99 A C 1.003 178.725 177.584 0.231 0.000 1.398 99 A CA 0.890 53.069 52.037 0.236 0.000 0.840 99 A CB -2.096 16.975 19.000 0.120 0.000 1.059 99 A HN 2.184 nan 8.150 nan 0.000 0.647 100 A N -0.764 122.194 122.820 0.229 0.000 2.251 100 A HA 0.695 5.002 4.320 -0.022 0.000 0.278 100 A C 0.681 178.397 177.584 0.219 0.000 1.206 100 A CA 0.770 52.916 52.037 0.182 0.000 0.822 100 A CB 0.222 19.296 19.000 0.124 0.000 1.187 100 A HN 1.249 nan 8.150 nan 0.000 0.504 101 T N 2.323 116.966 114.554 0.149 0.000 3.068 101 T HA 0.461 4.798 4.350 -0.022 0.000 0.364 101 T C -2.795 171.897 174.700 -0.013 0.000 1.161 101 T CA -0.710 61.444 62.100 0.090 0.000 1.155 101 T CB 0.895 69.764 68.868 0.003 0.000 1.060 101 T HN 0.356 nan 8.240 nan 0.000 0.513 102 P HA 0.175 nan 4.420 nan 0.000 0.266 102 P C -0.688 176.559 177.300 -0.089 0.000 1.195 102 P CA -0.287 62.758 63.100 -0.092 0.000 0.768 102 P CB 0.626 32.205 31.700 -0.202 0.000 0.838 103 V N 5.863 125.731 119.914 -0.077 0.000 2.327 103 V HA 0.243 4.350 4.120 -0.022 0.000 0.272 103 V C -2.242 173.859 176.094 0.013 0.000 1.019 103 V CA -1.946 60.347 62.300 -0.011 0.000 0.814 103 V CB 1.325 33.150 31.823 0.004 0.000 1.040 103 V HN 0.488 nan 8.190 nan 0.000 0.440 104 P HA 0.186 nan 4.420 nan 0.000 0.264 104 P C -0.495 176.835 177.300 0.050 0.000 1.193 104 P CA 0.538 63.689 63.100 0.085 0.000 0.763 104 P CB 0.484 32.294 31.700 0.183 0.000 0.810 105 I N 2.670 123.208 120.570 -0.054 0.000 2.436 105 I HA 0.229 4.386 4.170 -0.022 0.000 0.289 105 I C 0.534 176.250 176.117 -0.668 0.000 1.010 105 I CA -1.067 60.122 61.300 -0.185 0.000 1.098 105 I CB 1.525 39.544 38.000 0.031 0.000 1.266 105 I HN 0.284 nan 8.210 nan 0.000 0.434 106 N N 7.978 125.904 118.700 -1.290 0.000 2.365 106 N HA 0.080 4.807 4.740 -0.022 0.000 0.265 106 N C -2.439 172.435 175.510 -1.060 0.000 1.288 106 N CA -0.697 51.160 53.050 -1.989 0.000 0.869 106 N CB 0.622 37.812 38.487 -2.161 0.000 1.071 106 N HN 0.236 nan 8.380 nan 0.000 0.480 110 K N 0.851 121.057 120.400 -0.324 0.000 2.276 110 K HA 0.264 4.571 4.320 -0.022 0.000 0.259 110 K C 1.068 177.361 176.600 -0.512 0.000 1.001 110 K CA 0.365 56.405 56.287 -0.412 0.000 0.927 110 K CB 0.586 32.779 32.500 -0.512 0.000 0.969 110 K HN 0.667 nan 8.250 nan 0.000 0.490 111 S N 1.183 116.686 115.700 -0.328 0.000 2.380 111 S HA -0.229 4.227 4.470 -0.022 0.000 0.229 111 S C 1.646 176.087 174.600 -0.266 0.000 1.043 111 S CA 2.033 60.066 58.200 -0.278 0.000 1.038 111 S CB -0.440 62.678 63.200 -0.137 0.000 0.872 111 S HN 0.669 nan 8.310 nan 0.000 0.456 112 F N 1.720 121.516 119.950 -0.257 0.000 2.259 112 F HA 0.173 4.687 4.527 -0.022 0.000 0.298 112 F C 1.861 177.304 175.800 -0.594 0.000 1.088 112 F CA 0.696 58.479 58.000 -0.362 0.000 1.358 112 F CB -0.842 37.949 39.000 -0.349 0.000 1.040 112 F HN 0.105 nan 8.300 nan 0.000 0.505 113 E N 1.228 120.636 120.200 -1.321 0.000 2.204 113 E HA -0.101 4.236 4.350 -0.022 0.000 0.194 113 E C 2.219 178.398 176.600 -0.700 0.000 0.989 113 E CA 1.102 56.851 56.400 -1.085 0.000 0.824 113 E CB -0.258 28.705 29.700 -1.229 0.000 0.756 113 E HN 0.519 nan 8.360 nan 0.000 0.477 114 L N 0.726 121.656 121.223 -0.488 0.000 2.109 114 L HA -0.135 4.192 4.340 -0.022 0.000 0.207 114 L C 2.634 179.469 176.870 -0.059 0.000 1.086 114 L CA 1.005 55.707 54.840 -0.230 0.000 0.760 114 L CB -0.271 41.564 42.059 -0.373 0.000 0.910 114 L HN 0.162 nan 8.230 nan 0.000 0.437 115 E N -0.057 120.099 120.200 -0.073 0.000 2.072 115 E HA -0.215 4.122 4.350 -0.022 0.000 0.190 115 E C 2.017 178.707 176.600 0.150 0.000 0.982 115 E CA 1.030 57.470 56.400 0.068 0.000 0.803 115 E CB -0.031 29.727 29.700 0.096 0.000 0.755 115 E HN 0.607 nan 8.360 nan 0.000 0.453 116 H N -0.167 118.884 119.070 -0.032 0.000 2.456 116 H HA -0.074 4.469 4.556 -0.022 0.000 0.296 116 H C 2.230 177.526 175.328 -0.053 0.000 1.079 116 H CA 0.935 56.969 56.048 -0.024 0.000 1.322 116 H CB 0.240 29.982 29.762 -0.034 0.000 1.388 116 H HN 0.251 nan 8.280 nan 0.000 0.538 117 I N 0.365 120.928 120.570 -0.012 0.000 2.867 117 I HA -0.130 4.027 4.170 -0.022 0.000 0.265 117 I C 1.646 177.768 176.117 0.009 0.000 1.162 117 I CA 0.435 61.666 61.300 -0.114 0.000 1.471 117 I CB 0.261 38.084 38.000 -0.295 0.000 1.123 117 I HN 0.171 nan 8.210 nan 0.000 0.440 118 L N 0.834 122.095 121.223 0.064 0.000 2.275 118 L HA -0.152 4.175 4.340 -0.022 0.000 0.215 118 L C 1.931 178.875 176.870 0.123 0.000 1.119 118 L CA 0.808 55.706 54.840 0.096 0.000 0.790 118 L CB -0.621 41.505 42.059 0.112 0.000 0.919 118 L HN 0.348 nan 8.230 nan 0.000 0.443 119 N N -0.309 118.471 118.700 0.133 0.000 2.278 119 N HA -0.146 4.581 4.740 -0.022 0.000 0.181 119 N C 1.491 177.126 175.510 0.208 0.000 1.023 119 N CA 1.123 54.262 53.050 0.147 0.000 0.862 119 N CB -0.148 38.412 38.487 0.122 0.000 1.003 119 N HN 0.217 nan 8.380 nan 0.000 0.431 120 D N 0.674 121.210 120.400 0.225 0.000 2.149 120 D HA -0.098 4.529 4.640 -0.022 0.000 0.198 120 D C 1.670 178.330 176.300 0.600 0.000 0.990 120 D CA 1.438 55.642 54.000 0.340 0.000 0.839 120 D CB -0.029 40.968 40.800 0.329 0.000 0.948 120 D HN 0.227 nan 8.370 nan 0.000 0.460 121 S N -0.794 115.202 115.700 0.493 0.000 2.558 121 S HA 0.026 4.483 4.470 -0.022 0.000 0.217 121 S C 0.502 175.345 174.600 0.404 0.000 0.975 121 S CA 0.197 58.678 58.200 0.468 0.000 0.912 121 S CB -0.370 62.999 63.200 0.282 0.000 0.776 121 S HN 0.360 nan 8.310 nan 0.000 0.526 122 E N 0.673 121.088 120.200 0.359 0.000 2.297 122 E HA -0.191 4.146 4.350 -0.022 0.000 0.228 122 E C 0.065 176.743 176.600 0.130 0.000 1.213 122 E CA 0.206 56.751 56.400 0.241 0.000 0.712 122 E CB -1.939 27.951 29.700 0.316 0.000 1.202 122 E HN 0.776 nan 8.360 nan 0.000 0.376 123 A N 0.811 123.707 122.820 0.127 0.000 2.401 123 A HA 0.375 4.682 4.320 -0.022 0.000 0.259 123 A C 1.289 178.902 177.584 0.048 0.000 1.103 123 A CA 0.392 52.483 52.037 0.089 0.000 0.789 123 A CB 0.448 19.488 19.000 0.067 0.000 1.035 123 A HN 0.370 nan 8.150 nan 0.000 0.491 124 T N -1.288 113.286 114.554 0.034 0.000 3.044 124 T HA 0.348 4.685 4.350 -0.022 0.000 0.260 124 T C 0.368 175.061 174.700 -0.011 0.000 1.019 124 T CA 0.497 62.604 62.100 0.013 0.000 0.921 124 T CB 0.002 68.880 68.868 0.017 0.000 1.053 124 T HN 0.528 nan 8.240 nan 0.000 0.533 125 T N 1.840 116.388 114.554 -0.010 0.000 2.916 125 T HA 0.690 5.027 4.350 -0.022 0.000 0.305 125 T C -2.088 172.576 174.700 -0.060 0.000 1.119 125 T CA -0.645 61.433 62.100 -0.036 0.000 1.008 125 T CB 2.268 71.164 68.868 0.047 0.000 1.129 125 T HN 0.253 nan 8.240 nan 0.000 0.480 126 L N 2.821 123.972 121.223 -0.120 0.000 2.436 126 L HA 0.825 5.151 4.340 -0.022 0.000 0.268 126 L C -1.638 175.161 176.870 -0.118 0.000 0.974 126 L CA -0.582 54.157 54.840 -0.167 0.000 0.826 126 L CB 1.978 43.852 42.059 -0.308 0.000 1.291 126 L HN 0.477 nan 8.230 nan 0.000 0.406 127 V N 5.702 125.564 119.914 -0.088 0.000 2.350 127 V HA 0.668 4.775 4.120 -0.022 0.000 0.285 127 V C -0.559 175.481 176.094 -0.090 0.000 1.014 127 V CA -0.556 61.730 62.300 -0.023 0.000 0.831 127 V CB 1.537 33.351 31.823 -0.015 0.000 1.000 127 V HN 0.613 nan 8.190 nan 0.000 0.433 128 V N 4.519 124.380 119.914 -0.089 0.000 2.823 128 V HA 0.581 4.688 4.120 -0.022 0.000 0.312 128 V C -0.467 175.648 176.094 0.036 0.000 1.072 128 V CA -0.638 61.646 62.300 -0.026 0.000 0.937 128 V CB 2.281 34.059 31.823 -0.075 0.000 1.013 128 V HN 0.990 nan 8.190 nan 0.000 0.430 129 H N 2.999 122.087 119.070 0.031 0.000 2.690 129 H HA 0.438 4.981 4.556 -0.022 0.000 0.365 129 H C 0.788 176.144 175.328 0.047 0.000 1.142 129 H CA 1.065 57.125 56.048 0.020 0.000 1.417 129 H CB 1.169 30.925 29.762 -0.008 0.000 1.446 129 H HN 0.843 nan 8.280 nan 0.000 0.599 133 Y N 2.617 123.009 120.300 0.153 0.000 2.465 133 Y HA -0.156 4.381 4.550 -0.022 0.000 0.289 133 Y C 2.138 178.117 175.900 0.131 0.000 1.150 133 Y CA 1.673 59.876 58.100 0.172 0.000 1.293 133 Y CB 0.153 38.659 38.460 0.076 0.000 0.977 133 Y HN 0.179 nan 8.280 nan 0.000 0.556 134 E N -0.184 119.999 120.200 -0.027 0.000 2.152 134 E HA -0.134 4.203 4.350 -0.022 0.000 0.192 134 E C 1.591 178.094 176.600 -0.160 0.000 0.983 134 E CA 0.901 57.213 56.400 -0.148 0.000 0.818 134 E CB -0.445 29.215 29.700 -0.065 0.000 0.758 134 E HN 0.605 nan 8.360 nan 0.000 0.467 135 N N -0.024 118.585 118.700 -0.151 0.000 2.409 135 N HA -0.039 4.688 4.740 -0.022 0.000 0.179 135 N C 1.464 176.778 175.510 -0.327 0.000 1.032 135 N CA 0.570 53.465 53.050 -0.259 0.000 0.898 135 N CB -0.115 38.159 38.487 -0.354 0.000 0.971 135 N HN 0.136 nan 8.380 nan 0.000 0.441 136 F N 1.583 121.456 119.950 -0.129 0.000 2.188 136 F HA 0.141 4.655 4.527 -0.022 0.000 0.289 136 F C 2.377 178.082 175.800 -0.158 0.000 1.082 136 F CA 0.369 58.307 58.000 -0.103 0.000 1.282 136 F CB -0.488 38.505 39.000 -0.012 0.000 1.060 136 F HN -0.172 nan 8.300 nan 0.000 0.493 137 K N 0.486 120.802 120.400 -0.139 0.000 2.044 137 K HA -0.231 4.075 4.320 -0.022 0.000 0.224 137 K C -1.334 175.210 176.600 -0.093 0.000 1.056 137 K CA 2.091 58.238 56.287 -0.234 0.000 0.962 137 K CB -1.458 30.748 32.500 -0.490 0.000 0.730 137 K HN 0.081 nan 8.250 nan 0.000 0.453 138 P HA -0.014 nan 4.420 nan 0.000 0.261 138 P C -0.396 176.891 177.300 -0.021 0.000 1.650 138 P CA 0.450 63.519 63.100 -0.052 0.000 0.846 138 P CB 0.510 32.173 31.700 -0.062 0.000 1.758 139 V N -2.020 117.897 119.914 0.005 0.000 4.480 139 V HA -0.006 4.101 4.120 -0.022 0.000 0.385 139 V C 1.291 177.424 176.094 0.065 0.000 1.851 139 V CA 0.270 62.589 62.300 0.032 0.000 1.759 139 V CB -0.777 31.059 31.823 0.022 0.000 1.048 139 V HN -0.007 nan 8.190 nan 0.000 0.373 140 L N 1.360 122.629 121.223 0.077 0.000 2.131 140 L HA -0.137 4.189 4.340 -0.022 0.000 0.210 140 L C 2.488 179.390 176.870 0.053 0.000 1.092 140 L CA 2.517 57.408 54.840 0.086 0.000 0.759 140 L CB -0.254 41.857 42.059 0.086 0.000 0.903 140 L HN 0.708 nan 8.230 nan 0.000 0.435 141 E N 0.775 120.998 120.200 0.039 0.000 2.160 141 E HA -0.259 4.078 4.350 -0.022 0.000 0.195 141 E C 1.135 177.755 176.600 0.033 0.000 0.991 141 E CA 1.225 57.642 56.400 0.029 0.000 0.810 141 E CB -0.242 29.471 29.700 0.020 0.000 0.742 141 E HN 0.464 nan 8.360 nan 0.000 0.466 142 K N 1.505 121.931 120.400 0.043 0.000 2.596 142 K HA 0.101 4.408 4.320 -0.022 0.000 0.211 142 K C 0.050 176.686 176.600 0.060 0.000 1.046 142 K CA 0.430 56.746 56.287 0.049 0.000 1.202 142 K CB 0.533 33.066 32.500 0.054 0.000 0.925 142 K HN 0.276 nan 8.250 nan 0.000 0.486 143 T N -4.902 109.686 114.554 0.057 0.000 2.831 143 T HA 0.396 4.733 4.350 -0.022 0.000 0.287 143 T C 0.842 175.570 174.700 0.046 0.000 1.070 143 T CA -0.802 61.335 62.100 0.062 0.000 1.010 143 T CB 1.685 70.597 68.868 0.073 0.000 1.264 143 T HN -0.002 nan 8.240 nan 0.000 0.532 144 G N 0.150 108.979 108.800 0.048 0.000 3.371 144 G HA2 0.417 4.364 3.960 -0.022 0.000 0.248 144 G HA3 0.417 4.364 3.960 -0.022 0.000 0.248 144 G C 0.155 175.066 174.900 0.018 0.000 1.161 144 G CA -0.286 44.835 45.100 0.036 0.000 0.796 144 G HN 0.714 nan 8.290 nan 0.000 0.539 145 V N 0.931 120.850 119.914 0.008 0.000 2.485 145 V HA 0.060 4.167 4.120 -0.022 0.000 0.287 145 V C 0.896 176.967 176.094 -0.037 0.000 1.022 145 V CA 0.630 62.916 62.300 -0.024 0.000 1.067 145 V CB 0.980 32.776 31.823 -0.045 0.000 0.967 145 V HN 0.520 nan 8.190 nan 0.000 0.479 146 E N 3.706 123.875 120.200 -0.052 0.000 2.372 146 E HA 0.203 4.539 4.350 -0.022 0.000 0.201 146 E C 0.323 176.854 176.600 -0.115 0.000 0.938 146 E CA 0.157 56.521 56.400 -0.060 0.000 0.944 146 E CB 0.553 30.231 29.700 -0.036 0.000 0.937 146 E HN 0.622 nan 8.360 nan 0.000 0.495 147 R N 0.410 120.804 120.500 -0.177 0.000 2.744 147 R HA 0.584 4.911 4.340 -0.022 0.000 0.279 147 R C -1.375 174.653 176.300 -0.452 0.000 0.977 147 R CA -0.718 55.175 56.100 -0.345 0.000 0.906 147 R CB 2.783 32.840 30.300 -0.404 0.000 1.197 147 R HN -0.184 nan 8.270 nan 0.000 0.463 148 V N 3.109 122.664 119.914 -0.599 0.000 2.524 148 V HA 0.438 4.545 4.120 -0.022 0.000 0.297 148 V C -1.274 174.428 176.094 -0.652 0.000 1.035 148 V CA -0.741 61.248 62.300 -0.518 0.000 0.867 148 V CB 1.368 33.002 31.823 -0.314 0.000 1.004 148 V HN 0.531 nan 8.190 nan 0.000 0.426 149 F N 3.637 123.480 119.950 -0.178 0.000 2.427 149 F HA 0.612 5.126 4.527 -0.022 0.000 0.346 149 F C 0.174 175.846 175.800 -0.213 0.000 1.120 149 F CA -0.957 56.938 58.000 -0.175 0.000 1.033 149 F CB 1.914 40.831 39.000 -0.138 0.000 1.126 149 F HN 0.179 nan 8.300 nan 0.000 0.462 150 V N 4.832 124.698 119.914 -0.080 0.000 2.328 150 V HA 0.289 4.396 4.120 -0.022 0.000 0.278 150 V C -0.139 175.864 176.094 -0.152 0.000 1.021 150 V CA -0.924 61.268 62.300 -0.179 0.000 0.838 150 V CB 1.218 32.854 31.823 -0.311 0.000 0.999 150 V HN 0.482 nan 8.190 nan 0.000 0.447 151 V N 4.667 124.480 119.914 -0.168 0.000 2.521 151 V HA 0.442 4.549 4.120 -0.022 0.000 0.286 151 V C 1.448 177.313 176.094 -0.382 0.000 1.034 151 V CA 1.005 63.178 62.300 -0.212 0.000 1.045 151 V CB 0.404 32.150 31.823 -0.128 0.000 0.974 151 V HN 1.244 nan 8.190 nan 0.000 0.480 152 G N 3.623 112.258 108.800 -0.274 0.000 2.153 152 G HA2 -0.160 3.787 3.960 -0.022 0.000 0.252 152 G HA3 -0.160 3.787 3.960 -0.022 0.000 0.252 152 G C 0.490 175.273 174.900 -0.195 0.000 0.994 152 G CA 0.074 45.028 45.100 -0.243 0.000 0.698 152 G HN 1.323 nan 8.290 nan 0.000 0.521 153 G N -1.333 107.358 108.800 -0.182 0.000 2.522 153 G HA2 0.616 4.563 3.960 -0.022 0.000 0.304 153 G HA3 0.616 4.563 3.960 -0.022 0.000 0.304 153 G C 0.585 175.422 174.900 -0.106 0.000 1.210 153 G CA 0.301 45.314 45.100 -0.145 0.000 0.960 153 G HN 0.316 nan 8.290 nan 0.000 0.497 154 E N -1.577 118.570 120.200 -0.087 0.000 2.140 154 E HA 0.055 4.392 4.350 -0.022 0.000 0.191 154 E C 0.870 177.432 176.600 -0.064 0.000 0.973 154 E CA 0.499 56.861 56.400 -0.063 0.000 0.829 154 E CB 0.404 30.079 29.700 -0.042 0.000 0.781 154 E HN 0.330 nan 8.360 nan 0.000 0.466 155 V N -0.766 119.099 119.914 -0.081 0.000 2.555 155 V HA 0.400 4.507 4.120 -0.022 0.000 0.302 155 V C -0.204 175.845 176.094 -0.075 0.000 1.038 155 V CA -1.192 61.065 62.300 -0.071 0.000 0.887 155 V CB 1.682 33.463 31.823 -0.071 0.000 0.991 155 V HN 0.193 nan 8.190 nan 0.000 0.434 156 N N 1.511 120.196 118.700 -0.024 0.000 2.740 156 N HA -0.161 4.566 4.740 -0.022 0.000 0.248 156 N C 0.400 175.958 175.510 0.080 0.000 1.062 156 N CA 1.233 54.319 53.050 0.060 0.000 0.704 156 N CB -0.857 37.638 38.487 0.014 0.000 0.968 156 N HN 1.317 nan 8.380 nan 0.000 0.547 157 S N -1.008 114.686 115.700 -0.011 0.000 2.645 157 S HA 0.424 4.881 4.470 -0.022 0.000 0.266 157 S C 1.883 176.437 174.600 -0.076 0.000 1.258 157 S CA -0.872 57.292 58.200 -0.060 0.000 0.990 157 S CB 1.201 64.339 63.200 -0.104 0.000 0.967 157 S HN 0.251 nan 8.310 nan 0.000 0.556 158 L N 1.029 122.177 121.223 -0.124 0.000 2.131 158 L HA -0.094 4.233 4.340 -0.022 0.000 0.210 158 L C 3.049 179.819 176.870 -0.166 0.000 1.092 158 L CA 1.494 56.240 54.840 -0.155 0.000 0.759 158 L CB -0.917 41.064 42.059 -0.130 0.000 0.903 158 L HN 0.928 nan 8.230 nan 0.000 0.435 159 S N 0.090 115.674 115.700 -0.192 0.000 2.359 159 S HA -0.284 4.173 4.470 -0.022 0.000 0.224 159 S C 1.969 176.505 174.600 -0.107 0.000 1.035 159 S CA 1.903 60.001 58.200 -0.171 0.000 1.018 159 S CB -0.147 62.951 63.200 -0.171 0.000 0.876 159 S HN 0.542 nan 8.310 nan 0.000 0.448 160 E N 0.122 120.270 120.200 -0.087 0.000 2.204 160 E HA -0.044 4.292 4.350 -0.022 0.000 0.194 160 E C 0.557 177.126 176.600 -0.052 0.000 0.989 160 E CA 0.568 56.936 56.400 -0.054 0.000 0.824 160 E CB 0.034 29.713 29.700 -0.034 0.000 0.756 160 E HN 0.397 nan 8.360 nan 0.000 0.477 164 S N 0.366 116.052 115.700 -0.022 0.000 2.562 164 S HA 0.326 4.783 4.470 -0.022 0.000 0.221 164 S C 1.054 175.649 174.600 -0.008 0.000 0.975 164 S CA 0.432 58.626 58.200 -0.010 0.000 0.918 164 S CB 0.631 63.827 63.200 -0.006 0.000 0.772 164 S HN 0.313 nan 8.310 nan 0.000 0.531 165 G N 1.079 109.865 108.800 -0.023 0.000 2.476 165 G HA2 0.479 4.425 3.960 -0.022 0.000 0.286 165 G HA3 0.479 4.425 3.960 -0.022 0.000 0.286 165 G C -0.575 174.333 174.900 0.014 0.000 1.177 165 G CA -0.374 44.715 45.100 -0.019 0.000 0.870 165 G HN 0.217 nan 8.290 nan 0.000 0.528 166 S N -0.520 115.210 115.700 0.050 0.000 2.541 166 S HA 0.214 4.671 4.470 -0.022 0.000 0.283 166 S C 1.108 175.759 174.600 0.084 0.000 1.196 166 S CA -0.460 57.783 58.200 0.071 0.000 1.062 166 S CB 1.364 64.623 63.200 0.098 0.000 1.009 166 S HN 0.626 nan 8.310 nan 0.000 0.502 167 E N 1.895 122.135 120.200 0.068 0.000 2.204 167 E HA -0.076 4.261 4.350 -0.022 0.000 0.195 167 E C -0.333 176.327 176.600 0.100 0.000 0.990 167 E CA 0.837 57.280 56.400 0.071 0.000 0.821 167 E CB 0.093 29.825 29.700 0.053 0.000 0.750 167 E HN 0.627 nan 8.360 nan 0.000 0.477 168 D N 0.105 120.568 120.400 0.104 0.000 2.411 168 D HA 0.198 4.825 4.640 -0.022 0.000 0.225 168 D C -1.133 175.269 176.300 0.171 0.000 1.156 168 D CA 0.104 54.167 54.000 0.104 0.000 0.874 168 D CB 0.487 41.322 40.800 0.058 0.000 1.034 168 D HN -0.059 nan 8.370 nan 0.000 0.502 169 F N 1.248 121.208 119.950 0.016 0.000 2.581 169 F HA 0.249 4.763 4.527 -0.022 0.000 0.311 169 F C -0.766 175.045 175.800 0.018 0.000 1.113 169 F CA -0.703 57.307 58.000 0.017 0.000 0.935 169 F CB 1.895 40.907 39.000 0.020 0.000 1.232 169 F HN -0.007 nan 8.300 nan 0.000 0.445 170 E N 3.784 123.625 120.200 -0.598 0.000 2.171 170 E HA 0.254 4.591 4.350 -0.022 0.000 0.271 170 E C -0.899 175.475 176.600 -0.377 0.000 0.916 170 E CA -1.153 55.053 56.400 -0.322 0.000 0.774 170 E CB 1.104 30.655 29.700 -0.247 0.000 1.128 170 E HN 0.487 nan 8.360 nan 0.000 0.403 171 N N 1.109 119.793 118.700 -0.027 0.000 2.294 171 N HA -0.050 4.677 4.740 -0.022 0.000 0.248 171 N C -0.520 174.986 175.510 -0.008 0.000 1.242 171 N CA 0.256 53.361 53.050 0.091 0.000 0.848 171 N CB 0.527 39.072 38.487 0.098 0.000 1.084 171 N HN 0.169 nan 8.380 nan 0.000 0.457 172 V N 3.238 123.190 119.914 0.063 0.000 2.427 172 V HA 0.022 4.129 4.120 -0.022 0.000 0.268 172 V C 0.802 176.889 176.094 -0.012 0.000 1.046 172 V CA -0.343 61.967 62.300 0.017 0.000 0.970 172 V CB 0.065 31.938 31.823 0.084 0.000 1.001 172 V HN 0.500 nan 8.190 nan 0.000 0.476 173 K N 3.623 123.999 120.400 -0.040 0.000 2.527 173 K HA 0.272 4.579 4.320 -0.022 0.000 0.278 173 K C -0.096 176.454 176.600 -0.083 0.000 0.981 173 K CA 0.267 56.518 56.287 -0.059 0.000 1.009 173 K CB 0.626 33.095 32.500 -0.051 0.000 0.895 173 K HN 0.684 nan 8.250 nan 0.000 0.493 174 V N -0.847 118.987 119.914 -0.132 0.000 3.160 174 V HA 0.458 4.565 4.120 -0.022 0.000 0.310 174 V C -0.782 175.223 176.094 -0.148 0.000 1.181 174 V CA -1.130 61.061 62.300 -0.181 0.000 1.047 174 V CB 2.156 33.736 31.823 -0.404 0.000 1.068 174 V HN 0.721 nan 8.190 nan 0.000 0.441 175 N N 1.880 120.503 118.700 -0.128 0.000 2.767 175 N HA 0.402 5.129 4.740 -0.022 0.000 0.238 175 N C -1.879 173.573 175.510 -0.095 0.000 1.083 175 N CA -1.864 51.130 53.050 -0.093 0.000 0.964 175 N CB 1.173 39.621 38.487 -0.065 0.000 1.252 175 N HN 0.473 nan 8.380 nan 0.000 0.512 176 P HA -0.207 nan 4.420 nan 0.000 0.222 176 P C 0.288 177.620 177.300 0.053 0.000 1.155 176 P CA 1.689 64.785 63.100 -0.005 0.000 0.890 176 P CB 0.348 32.075 31.700 0.045 0.000 0.790 177 E N -1.808 118.359 120.200 -0.055 0.000 2.478 177 E HA -0.043 4.294 4.350 -0.022 0.000 0.194 177 E C 1.535 178.111 176.600 -0.040 0.000 1.045 177 E CA 0.337 56.687 56.400 -0.083 0.000 0.868 177 E CB 0.004 29.540 29.700 -0.273 0.000 0.885 177 E HN 0.324 nan 8.360 nan 0.000 0.505 178 E N 0.531 120.714 120.200 -0.027 0.000 2.306 178 E HA 0.026 4.362 4.350 -0.022 0.000 0.201 178 E C -0.093 176.524 176.600 0.028 0.000 0.874 178 E CA 0.327 56.721 56.400 -0.009 0.000 0.972 178 E CB 0.232 29.919 29.700 -0.022 0.000 0.957 178 E HN 0.099 nan 8.360 nan 0.000 0.492 179 D N 1.821 122.236 120.400 0.025 0.000 2.417 179 D HA 0.065 4.692 4.640 -0.022 0.000 0.250 179 D C -0.085 176.307 176.300 0.154 0.000 1.166 179 D CA 0.086 54.124 54.000 0.064 0.000 0.881 179 D CB 1.276 42.062 40.800 -0.023 0.000 1.164 179 D HN -0.239 nan 8.370 nan 0.000 0.467 180 V N 2.266 122.260 119.914 0.134 0.000 2.508 180 V HA 0.269 4.376 4.120 -0.022 0.000 0.281 180 V C 1.239 177.407 176.094 0.123 0.000 1.041 180 V CA 0.052 62.416 62.300 0.106 0.000 1.016 180 V CB 1.130 32.990 31.823 0.062 0.000 0.984 180 V HN 0.740 nan 8.190 nan 0.000 0.478 181 A N 4.993 127.823 122.820 0.017 0.000 2.140 181 A HA 0.571 4.878 4.320 -0.022 0.000 0.209 181 A C 0.157 177.858 177.584 0.196 0.000 1.181 181 A CA 0.362 52.330 52.037 -0.116 0.000 0.824 181 A CB 0.286 18.748 19.000 -0.897 0.000 0.879 181 A HN 0.622 nan 8.150 nan 0.000 0.480 182 L N -1.039 120.248 121.223 0.107 0.000 2.556 182 L HA 0.547 4.874 4.340 -0.022 0.000 0.257 182 L C -1.841 175.042 176.870 0.022 0.000 0.955 182 L CA -0.160 54.754 54.840 0.124 0.000 0.850 182 L CB 1.915 44.111 42.059 0.229 0.000 1.398 182 L HN 0.144 nan 8.230 nan 0.000 0.412 183 I N 5.614 126.172 120.570 -0.019 0.000 2.782 183 I HA 0.320 4.476 4.170 -0.022 0.000 0.279 183 I C -2.405 173.764 176.117 0.086 0.000 1.247 183 I CA -1.269 60.008 61.300 -0.039 0.000 1.062 183 I CB 1.332 39.200 38.000 -0.221 0.000 1.421 183 I HN 0.345 nan 8.210 nan 0.000 0.558 184 P HA 0.191 nan 4.420 nan 0.000 0.282 184 P C -1.277 176.168 177.300 0.242 0.000 1.249 184 P CA -0.098 63.141 63.100 0.232 0.000 0.806 184 P CB 1.072 32.879 31.700 0.178 0.000 0.984 185 Y N -0.087 120.327 120.300 0.190 0.000 2.352 185 Y HA 0.470 5.007 4.550 -0.022 0.000 0.326 185 Y C 1.275 177.297 175.900 0.203 0.000 1.166 185 Y CA 0.065 58.289 58.100 0.207 0.000 1.182 185 Y CB 1.574 40.167 38.460 0.222 0.000 1.216 185 Y HN 0.236 nan 8.280 nan 0.000 0.474 186 T N 0.796 115.511 114.554 0.268 0.000 2.861 186 T HA 0.525 4.862 4.350 -0.022 0.000 0.287 186 T C 0.353 175.161 174.700 0.179 0.000 1.003 186 T CA -0.519 61.699 62.100 0.196 0.000 0.977 186 T CB 0.626 69.564 68.868 0.116 0.000 0.996 186 T HN 0.822 nan 8.240 nan 0.000 0.448 187 G N 2.330 111.230 108.800 0.167 0.000 3.814 187 G HA2 0.409 4.356 3.960 -0.022 0.000 0.293 187 G HA3 0.409 4.356 3.960 -0.022 0.000 0.293 187 G C 1.264 176.225 174.900 0.102 0.000 1.243 187 G CA 0.156 45.340 45.100 0.141 0.000 1.053 187 G HN 1.010 nan 8.290 nan 0.000 0.562 188 G N 1.120 109.974 108.800 0.089 0.000 2.802 188 G HA2 -0.238 3.708 3.960 -0.022 0.000 0.222 188 G HA3 -0.238 3.708 3.960 -0.022 0.000 0.222 188 G C 0.796 175.748 174.900 0.087 0.000 1.248 188 G CA 1.260 46.412 45.100 0.086 0.000 0.787 188 G HN 0.449 nan 8.290 nan 0.000 0.643 189 T N -1.185 113.411 114.554 0.070 0.000 2.855 189 T HA 0.506 4.843 4.350 -0.022 0.000 0.281 189 T C 0.512 175.251 174.700 0.065 0.000 1.007 189 T CA 0.223 62.365 62.100 0.070 0.000 1.009 189 T CB 1.930 70.835 68.868 0.061 0.000 0.983 189 T HN 0.153 nan 8.240 nan 0.000 0.455 190 T N 1.613 116.207 114.554 0.068 0.000 3.174 190 T HA 0.527 4.864 4.350 -0.022 0.000 0.269 190 T C 0.675 175.411 174.700 0.060 0.000 1.017 190 T CA 0.594 62.734 62.100 0.066 0.000 0.899 190 T CB -0.945 67.963 68.868 0.067 0.000 1.077 190 T HN 1.173 nan 8.240 nan 0.000 0.552 194 K N -0.077 120.433 120.400 0.182 0.000 2.422 194 K HA 0.791 5.098 4.320 -0.022 0.000 0.251 194 K C -0.024 176.404 176.600 -0.287 0.000 0.933 194 K CA -0.910 55.395 56.287 0.031 0.000 0.798 194 K CB 2.536 34.972 32.500 -0.108 0.000 1.238 194 K HN 0.172 nan 8.250 nan 0.000 0.428 195 G N 1.484 109.809 108.800 -0.791 0.000 2.483 195 G HA2 0.390 4.336 3.960 -0.022 0.000 0.248 195 G HA3 0.390 4.336 3.960 -0.022 0.000 0.248 195 G C -0.371 174.497 174.900 -0.054 0.000 1.248 195 G CA -0.509 44.011 45.100 -0.966 0.000 0.838 195 G HN 0.342 nan 8.290 nan 0.000 0.566 199 T N -3.772 110.797 114.554 0.025 0.000 2.847 199 T HA 0.348 4.685 4.350 -0.022 0.000 0.279 199 T C 0.991 175.683 174.700 -0.013 0.000 0.984 199 T CA -0.265 61.867 62.100 0.055 0.000 0.988 199 T CB 1.255 70.182 68.868 0.099 0.000 1.040 199 T HN 0.574 nan 8.240 nan 0.000 0.528 200 H N -0.482 118.526 119.070 -0.103 0.000 2.352 200 H HA 0.049 4.592 4.556 -0.022 0.000 0.299 200 H C 1.484 176.738 175.328 -0.123 0.000 1.097 200 H CA 2.058 57.988 56.048 -0.196 0.000 1.311 200 H CB -0.445 29.215 29.762 -0.171 0.000 1.377 200 H HN 0.652 nan 8.280 nan 0.000 0.504 201 F N 1.379 121.308 119.950 -0.035 0.000 2.102 201 F HA -0.220 4.293 4.527 -0.022 0.000 0.298 201 F C 2.007 177.723 175.800 -0.140 0.000 1.105 201 F CA 1.162 59.109 58.000 -0.089 0.000 1.239 201 F CB -0.260 38.688 39.000 -0.086 0.000 0.991 201 F HN 0.078 nan 8.300 nan 0.000 0.474 202 N N 0.872 119.513 118.700 -0.099 0.000 2.018 202 N HA -0.219 4.507 4.740 -0.022 0.000 0.196 202 N C 2.074 177.413 175.510 -0.285 0.000 1.043 202 N CA 2.083 55.011 53.050 -0.202 0.000 0.856 202 N CB -0.889 37.558 38.487 -0.067 0.000 1.042 202 N HN 0.341 nan 8.380 nan 0.000 0.423 203 L N 0.811 121.899 121.223 -0.225 0.000 2.083 203 L HA -0.091 4.236 4.340 -0.022 0.000 0.209 203 L C 2.445 179.164 176.870 -0.251 0.000 1.083 203 L CA 1.083 55.795 54.840 -0.213 0.000 0.752 203 L CB -0.421 41.514 42.059 -0.206 0.000 0.899 203 L HN 0.125 nan 8.230 nan 0.000 0.433 204 A N -0.192 122.451 122.820 -0.294 0.000 1.972 204 A HA -0.131 4.176 4.320 -0.022 0.000 0.219 204 A C 2.487 179.905 177.584 -0.277 0.000 1.169 204 A CA 1.645 53.530 52.037 -0.252 0.000 0.635 204 A CB -0.595 18.279 19.000 -0.210 0.000 0.810 204 A HN 0.401 nan 8.150 nan 0.000 0.446 205 A N 0.028 122.558 122.820 -0.484 0.000 1.897 205 A HA -0.140 4.167 4.320 -0.022 0.000 0.215 205 A C 1.937 179.310 177.584 -0.351 0.000 1.181 205 A CA 1.806 53.502 52.037 -0.567 0.000 0.620 205 A CB -0.627 17.642 19.000 -1.217 0.000 0.821 205 A HN 0.549 nan 8.150 nan 0.000 0.443 206 N N 0.215 118.722 118.700 -0.322 0.000 2.289 206 N HA -0.052 4.674 4.740 -0.022 0.000 0.184 206 N C 1.646 177.049 175.510 -0.179 0.000 1.016 206 N CA 1.433 54.343 53.050 -0.234 0.000 0.872 206 N CB -0.275 38.087 38.487 -0.210 0.000 0.973 206 N HN 0.383 nan 8.380 nan 0.000 0.433 207 A N 0.259 122.982 122.820 -0.161 0.000 1.877 207 A HA -0.057 4.250 4.320 -0.022 0.000 0.216 207 A C 2.238 179.759 177.584 -0.106 0.000 1.186 207 A CA 0.944 52.903 52.037 -0.130 0.000 0.620 207 A CB -0.695 18.238 19.000 -0.111 0.000 0.822 207 A HN 0.333 nan 8.150 nan 0.000 0.443 208 L N -0.878 120.307 121.223 -0.064 0.000 2.056 208 L HA -0.227 4.100 4.340 -0.022 0.000 0.207 208 L C 2.936 179.778 176.870 -0.045 0.000 1.078 208 L CA 1.416 56.240 54.840 -0.027 0.000 0.749 208 L CB -0.606 41.479 42.059 0.043 0.000 0.901 208 L HN 0.497 nan 8.230 nan 0.000 0.433 209 Q N -0.367 119.412 119.800 -0.035 0.000 2.061 209 Q HA -0.270 4.057 4.340 -0.022 0.000 0.204 209 Q C 2.221 178.094 176.000 -0.212 0.000 0.984 209 Q CA 1.588 57.333 55.803 -0.097 0.000 0.846 209 Q CB -0.351 28.319 28.738 -0.114 0.000 0.902 209 Q HN 0.313 nan 8.270 nan 0.000 0.421 210 L N 0.847 121.944 121.223 -0.208 0.000 1.989 210 L HA -0.168 4.159 4.340 -0.022 0.000 0.211 210 L C 2.217 178.933 176.870 -0.257 0.000 1.071 210 L CA 2.221 56.910 54.840 -0.251 0.000 0.749 210 L CB -0.966 40.955 42.059 -0.230 0.000 0.890 210 L HN 0.157 nan 8.230 nan 0.000 0.431 211 A N -1.061 121.640 122.820 -0.199 0.000 1.865 211 A HA -0.196 4.111 4.320 -0.022 0.000 0.217 211 A C 2.291 179.776 177.584 -0.165 0.000 1.191 211 A CA 2.385 54.318 52.037 -0.173 0.000 0.623 211 A CB -1.293 17.639 19.000 -0.113 0.000 0.826 211 A HN 0.319 nan 8.150 nan 0.000 0.444 212 V N -0.339 119.484 119.914 -0.152 0.000 2.407 212 V HA -0.219 3.888 4.120 -0.022 0.000 0.248 212 V C 3.009 178.971 176.094 -0.220 0.000 1.055 212 V CA 1.959 64.182 62.300 -0.128 0.000 1.049 212 V CB -1.067 30.704 31.823 -0.086 0.000 0.662 212 V HN 0.644 nan 8.190 nan 0.000 0.455 213 A N 0.475 123.022 122.820 -0.456 0.000 1.897 213 A HA -0.175 4.132 4.320 -0.022 0.000 0.215 213 A C 2.458 179.812 177.584 -0.385 0.000 1.181 213 A CA 2.244 53.752 52.037 -0.881 0.000 0.620 213 A CB -0.770 17.539 19.000 -1.152 0.000 0.821 213 A HN 0.615 nan 8.150 nan 0.000 0.443 214 T N -4.711 109.673 114.554 -0.283 0.000 3.035 214 T HA 0.367 4.704 4.350 -0.022 0.000 0.259 214 T C 1.555 176.175 174.700 -0.132 0.000 1.078 214 T CA 1.259 63.241 62.100 -0.197 0.000 1.132 214 T CB -0.039 68.629 68.868 -0.334 0.000 0.900 214 T HN 1.697 nan 8.240 nan 0.000 0.480 215 G N 1.287 110.010 108.800 -0.128 0.000 2.176 215 G HA2 -0.204 3.743 3.960 -0.022 0.000 0.253 215 G HA3 -0.204 3.743 3.960 -0.022 0.000 0.253 215 G C -0.002 174.837 174.900 -0.101 0.000 0.979 215 G CA 0.061 45.118 45.100 -0.071 0.000 0.641 215 G HN 0.642 nan 8.290 nan 0.000 0.530 216 L N 1.562 122.675 121.223 -0.184 0.000 2.490 216 L HA 0.459 4.786 4.340 -0.022 0.000 0.274 216 L C 1.167 177.962 176.870 -0.124 0.000 1.201 216 L CA 0.919 55.639 54.840 -0.201 0.000 0.869 216 L CB 0.878 42.739 42.059 -0.330 0.000 1.123 216 L HN 0.609 nan 8.230 nan 0.000 0.484 217 S N 0.754 116.392 115.700 -0.104 0.000 2.819 217 S HA 0.435 4.892 4.470 -0.022 0.000 0.299 217 S C -0.397 174.147 174.600 -0.094 0.000 1.192 217 S CA -1.071 57.095 58.200 -0.057 0.000 0.847 217 S CB 1.259 64.448 63.200 -0.019 0.000 1.224 217 S HN 0.721 nan 8.310 nan 0.000 0.537 221 T N 1.294 115.854 114.554 0.011 0.000 2.985 221 T HA 0.439 4.776 4.350 -0.022 0.000 0.315 221 T C 0.059 174.768 174.700 0.016 0.000 1.001 221 T CA -0.375 61.726 62.100 0.001 0.000 1.016 221 T CB 0.422 69.281 68.868 -0.016 0.000 0.993 221 T HN 0.164 nan 8.240 nan 0.000 0.454 222 I N 3.009 123.594 120.570 0.025 0.000 2.371 222 I HA 0.325 4.482 4.170 -0.022 0.000 0.290 222 I C -0.007 175.988 176.117 -0.203 0.000 1.028 222 I CA -0.783 60.553 61.300 0.060 0.000 1.345 222 I CB 1.306 39.444 38.000 0.231 0.000 1.407 222 I HN 0.235 nan 8.210 nan 0.000 0.501 223 V N 6.318 126.110 119.914 -0.203 0.000 2.304 223 V HA 0.334 4.441 4.120 -0.022 0.000 0.269 223 V C 0.780 176.677 176.094 -0.329 0.000 1.036 223 V CA -0.516 61.578 62.300 -0.343 0.000 0.840 223 V CB 0.921 32.591 31.823 -0.256 0.000 1.036 223 V HN 0.898 nan 8.190 nan 0.000 0.466 224 G N 3.879 112.378 108.800 -0.501 0.000 2.355 224 G HA2 0.481 4.428 3.960 -0.022 0.000 0.276 224 G HA3 0.481 4.428 3.960 -0.022 0.000 0.276 224 G C 0.006 174.816 174.900 -0.150 0.000 1.198 224 G CA -0.085 44.895 45.100 -0.201 0.000 0.876 224 G HN 0.984 nan 8.290 nan 0.000 0.478 230 H N 2.880 121.573 119.070 -0.629 0.000 2.610 230 H HA 0.376 4.919 4.556 -0.021 0.000 0.336 230 H C 1.533 176.828 175.328 -0.055 0.000 1.087 230 H CA 0.474 56.318 56.048 -0.340 0.000 1.405 230 H CB 1.985 31.515 29.762 -0.387 0.000 1.460 230 H HN 0.334 nan 8.280 nan 0.000 0.538 231 S N 2.257 118.049 115.700 0.152 0.000 2.402 231 S HA -0.213 4.244 4.470 -0.022 0.000 0.233 231 S C 2.128 176.791 174.600 0.104 0.000 1.030 231 S CA 0.825 59.113 58.200 0.147 0.000 1.003 231 S CB -0.194 63.056 63.200 0.084 0.000 0.813 231 S HN 0.671 nan 8.310 nan 0.000 0.477 232 A N 2.207 125.057 122.820 0.050 0.000 1.835 232 A HA -0.125 4.182 4.320 -0.022 0.000 0.215 232 A C 2.236 179.857 177.584 0.061 0.000 1.199 232 A CA 1.931 53.942 52.037 -0.045 0.000 0.615 232 A CB -1.196 17.743 19.000 -0.102 0.000 0.838 232 A HN 0.564 nan 8.150 nan 0.000 0.444 233 E N -0.956 119.419 120.200 0.292 0.000 2.085 233 E HA -0.185 4.152 4.350 -0.022 0.000 0.194 233 E C 1.653 178.365 176.600 0.185 0.000 0.994 233 E CA 1.465 58.086 56.400 0.369 0.000 0.801 233 E CB -0.479 29.412 29.700 0.319 0.000 0.743 233 E HN 0.502 nan 8.360 nan 0.000 0.453 234 F N 0.228 120.184 119.950 0.010 0.000 2.293 234 F HA 0.082 4.596 4.527 -0.022 0.000 0.300 234 F C 1.974 177.766 175.800 -0.013 0.000 1.086 234 F CA 1.529 59.512 58.000 -0.028 0.000 1.375 234 F CB -0.560 38.457 39.000 0.027 0.000 1.045 234 F HN 0.134 nan 8.300 nan 0.000 0.516 235 G N 0.349 109.132 108.800 -0.029 0.000 2.422 235 G HA2 -0.222 3.725 3.960 -0.022 0.000 0.218 235 G HA3 -0.222 3.725 3.960 -0.022 0.000 0.218 235 G C 1.802 176.584 174.900 -0.197 0.000 1.146 235 G CA 0.995 46.022 45.100 -0.122 0.000 0.769 235 G HN 0.423 nan 8.290 nan 0.000 0.547 236 L N 0.664 121.798 121.223 -0.147 0.000 2.109 236 L HA -0.026 4.301 4.340 -0.022 0.000 0.207 236 L C 3.080 179.832 176.870 -0.195 0.000 1.086 236 L CA 0.924 55.699 54.840 -0.109 0.000 0.760 236 L CB -0.311 41.792 42.059 0.074 0.000 0.910 236 L HN 0.248 nan 8.230 nan 0.000 0.437 237 V N -2.570 117.098 119.914 -0.410 0.000 2.594 237 V HA -0.198 3.908 4.120 -0.022 0.000 0.253 237 V C 1.872 177.658 176.094 -0.514 0.000 1.069 237 V CA 2.182 64.006 62.300 -0.792 0.000 1.082 237 V CB -0.772 30.434 31.823 -1.027 0.000 0.680 237 V HN 0.429 nan 8.190 nan 0.000 0.469 238 N N -0.219 118.193 118.700 -0.480 0.000 2.457 238 N HA 0.125 4.852 4.740 -0.022 0.000 0.180 238 N C 0.719 176.165 175.510 -0.106 0.000 1.050 238 N CA 0.382 53.275 53.050 -0.262 0.000 0.906 238 N CB -0.424 37.898 38.487 -0.276 0.000 0.968 238 N HN 0.623 nan 8.380 nan 0.000 0.445 242 T N 1.948 116.545 114.554 0.071 0.000 2.988 242 T HA 0.127 4.464 4.350 -0.022 0.000 0.240 242 T C 1.564 176.315 174.700 0.084 0.000 1.014 242 T CA 1.982 64.112 62.100 0.050 0.000 1.155 242 T CB 0.735 69.596 68.868 -0.010 0.000 0.872 242 T HN 1.047 nan 8.240 nan 0.000 0.440 243 V N -1.425 118.487 119.914 -0.004 0.000 3.643 243 V HA 0.655 4.762 4.120 -0.022 0.000 0.280 243 V C 1.480 177.335 176.094 -0.398 0.000 1.351 243 V CA 0.400 62.682 62.300 -0.029 0.000 1.073 243 V CB -0.349 31.451 31.823 -0.038 0.000 0.863 243 V HN 0.606 nan 8.190 nan 0.000 0.436 244 G N 2.248 110.570 108.800 -0.797 0.000 2.136 244 G HA2 -0.287 3.659 3.960 -0.022 0.000 0.242 244 G HA3 -0.287 3.659 3.960 -0.022 0.000 0.242 244 G C 0.100 174.721 174.900 -0.466 0.000 0.989 244 G CA 0.338 44.474 45.100 -1.607 0.000 0.682 244 G HN 0.994 nan 8.290 nan 0.000 0.522 245 N N 0.350 118.954 118.700 -0.160 0.000 2.354 245 N HA 0.275 5.002 4.740 -0.022 0.000 0.246 245 N C -0.033 175.529 175.510 0.088 0.000 1.285 245 N CA 0.116 53.149 53.050 -0.027 0.000 0.925 245 N CB 1.073 39.542 38.487 -0.031 0.000 1.174 245 N HN 0.554 nan 8.380 nan 0.000 0.478 246 E N -0.522 119.713 120.200 0.059 0.000 2.231 246 E HA 0.167 4.504 4.350 -0.022 0.000 0.277 246 E C -1.626 175.014 176.600 0.068 0.000 0.999 246 E CA -0.667 55.761 56.400 0.047 0.000 0.827 246 E CB 0.820 30.530 29.700 0.017 0.000 1.101 246 E HN 0.584 nan 8.360 nan 0.000 0.393 247 Y N 3.431 123.681 120.300 -0.085 0.000 2.393 247 Y HA 0.422 4.959 4.550 -0.022 0.000 0.341 247 Y C -1.411 174.405 175.900 -0.141 0.000 0.988 247 Y CA -0.758 57.289 58.100 -0.090 0.000 1.078 247 Y CB 1.449 39.860 38.460 -0.082 0.000 1.203 247 Y HN 0.267 nan 8.280 nan 0.000 0.453 248 V N 7.280 126.734 119.914 -0.768 0.000 2.384 248 V HA 0.391 4.498 4.120 -0.022 0.000 0.287 248 V C -0.159 175.460 176.094 -0.792 0.000 1.020 248 V CA -0.756 61.135 62.300 -0.682 0.000 0.850 248 V CB 0.907 32.322 31.823 -0.680 0.000 0.987 248 V HN 0.703 nan 8.190 nan 0.000 0.436 254 N N 6.051 124.315 118.700 -0.727 0.000 2.549 254 N HA 0.118 4.845 4.740 -0.022 0.000 0.281 254 N C 0.644 175.686 175.510 -0.781 0.000 1.084 254 N CA -0.315 52.385 53.050 -0.584 0.000 0.862 254 N CB 1.604 39.926 38.487 -0.275 0.000 1.333 254 N HN 0.871 nan 8.380 nan 0.000 0.523 255 Q N 1.982 121.252 119.800 -0.882 0.000 2.181 255 Q HA -0.091 4.236 4.340 -0.022 0.000 0.205 255 Q C -0.295 175.556 176.000 -0.248 0.000 0.980 255 Q CA 1.256 56.730 55.803 -0.548 0.000 0.862 255 Q CB -0.015 28.600 28.738 -0.204 0.000 0.905 255 Q HN 0.636 nan 8.270 nan 0.000 0.429 259 A N 0.427 123.150 122.820 -0.162 0.000 1.940 259 A HA -0.157 4.150 4.320 -0.022 0.000 0.219 259 A C 1.853 179.348 177.584 -0.148 0.000 1.176 259 A CA 2.093 54.013 52.037 -0.196 0.000 0.631 259 A CB -0.606 17.886 19.000 -0.847 0.000 0.814 259 A HN 0.690 nan 8.150 nan 0.000 0.446 260 E N -0.285 119.875 120.200 -0.066 0.000 2.107 260 E HA -0.126 4.211 4.350 -0.022 0.000 0.191 260 E C 1.594 178.270 176.600 0.127 0.000 0.982 260 E CA 0.850 57.335 56.400 0.141 0.000 0.809 260 E CB -0.205 29.588 29.700 0.156 0.000 0.756 260 E HN 0.527 nan 8.360 nan 0.000 0.459 261 N N 1.157 119.906 118.700 0.081 0.000 2.188 261 N HA -0.080 4.647 4.740 -0.022 0.000 0.184 261 N C 1.937 177.539 175.510 0.152 0.000 1.018 261 N CA 0.786 53.942 53.050 0.175 0.000 0.858 261 N CB -0.104 38.410 38.487 0.044 0.000 0.989 261 N HN 0.177 nan 8.380 nan 0.000 0.426 262 I N 1.346 121.902 120.570 -0.023 0.000 2.208 262 I HA -0.265 3.892 4.170 -0.022 0.000 0.245 262 I C 2.501 178.646 176.117 0.047 0.000 1.097 262 I CA 1.208 62.429 61.300 -0.132 0.000 1.363 262 I CB -0.199 37.444 38.000 -0.593 0.000 1.051 262 I HN 0.267 nan 8.210 nan 0.000 0.413 263 E N 1.594 121.912 120.200 0.197 0.000 2.015 263 E HA -0.289 4.047 4.350 -0.022 0.000 0.191 263 E C 2.272 178.939 176.600 0.112 0.000 0.991 263 E CA 1.367 57.931 56.400 0.273 0.000 0.802 263 E CB -0.063 29.852 29.700 0.358 0.000 0.759 263 E HN 0.271 nan 8.360 nan 0.000 0.447 264 K N -0.495 119.926 120.400 0.035 0.000 2.020 264 K HA -0.204 4.103 4.320 -0.022 0.000 0.212 264 K C 1.527 177.894 176.600 -0.389 0.000 1.050 264 K CA 1.964 58.127 56.287 -0.208 0.000 0.929 264 K CB -0.236 32.058 32.500 -0.343 0.000 0.714 264 K HN 0.259 nan 8.250 nan 0.000 0.443 265 Y N 0.695 120.965 120.300 -0.049 0.000 2.470 265 Y HA 0.203 4.740 4.550 -0.022 0.000 0.284 265 Y C -0.281 175.540 175.900 -0.132 0.000 1.188 265 Y CA -0.057 57.990 58.100 -0.089 0.000 1.269 265 Y CB 0.200 38.601 38.460 -0.099 0.000 1.094 265 Y HN -0.003 nan 8.280 nan 0.000 0.518 266 K N 0.418 120.795 120.400 -0.038 0.000 3.419 266 K HA -0.168 4.139 4.320 -0.022 0.000 0.272 266 K C 0.630 177.194 176.600 -0.060 0.000 0.973 266 K CA 0.378 56.580 56.287 -0.141 0.000 0.749 266 K CB -1.678 30.460 32.500 -0.604 0.000 1.403 266 K HN 0.555 nan 8.250 nan 0.000 0.456 267 G N 0.772 109.578 108.800 0.009 0.000 2.491 267 G HA2 0.162 4.109 3.960 -0.022 0.000 0.238 267 G HA3 0.162 4.109 3.960 -0.022 0.000 0.238 267 G C 1.072 175.997 174.900 0.042 0.000 1.277 267 G CA 0.300 45.392 45.100 -0.014 0.000 0.851 267 G HN 0.419 nan 8.290 nan 0.000 0.573 268 T N -1.399 113.197 114.554 0.069 0.000 2.959 268 T HA 0.361 4.698 4.350 -0.022 0.000 0.254 268 T C 0.027 174.830 174.700 0.171 0.000 1.003 268 T CA -0.087 62.092 62.100 0.131 0.000 0.950 268 T CB 0.105 69.052 68.868 0.131 0.000 1.090 268 T HN 0.452 nan 8.240 nan 0.000 0.503 269 F N 0.860 120.778 119.950 -0.053 0.000 2.641 269 F HA 0.683 5.197 4.527 -0.022 0.000 0.308 269 F C -1.213 174.503 175.800 -0.140 0.000 1.105 269 F CA -0.461 57.492 58.000 -0.077 0.000 0.964 269 F CB 2.013 40.981 39.000 -0.053 0.000 1.294 269 F HN 0.091 nan 8.300 nan 0.000 0.442 270 S N 4.128 119.129 115.700 -1.165 0.000 2.595 270 S HA 0.720 5.177 4.470 -0.022 0.000 0.270 270 S C -2.336 171.447 174.600 -1.361 0.000 1.145 270 S CA -0.472 57.166 58.200 -0.937 0.000 0.825 270 S CB 1.274 64.081 63.200 -0.655 0.000 1.107 270 S HN 1.101 nan 8.310 nan 0.000 0.461 271 W N 1.582 122.228 121.300 -1.091 0.000 3.074 271 W HA 0.813 5.460 4.660 -0.022 0.000 0.332 271 W C -1.801 174.454 176.519 -0.440 0.000 1.253 271 W CA -0.505 56.293 57.345 -0.912 0.000 1.180 271 W CB 0.842 30.023 29.460 -0.465 0.000 1.445 271 W HN 1.295 nan 8.180 nan 0.000 0.573 272 A N 1.858 124.445 122.820 -0.387 0.000 2.608 272 A HA 0.628 4.935 4.320 -0.022 0.000 0.292 272 A C -0.610 176.910 177.584 -0.107 0.000 1.066 272 A CA -0.328 51.379 52.037 -0.550 0.000 0.676 272 A CB 0.840 19.770 19.000 -0.118 0.000 1.277 272 A HN 1.517 nan 8.150 nan 0.000 0.413 273 V N -1.080 118.705 119.914 -0.214 0.000 3.051 273 V HA 0.374 4.481 4.120 -0.022 0.000 0.306 273 V C -1.739 174.391 176.094 0.060 0.000 1.083 273 V CA -0.801 61.532 62.300 0.055 0.000 1.104 273 V CB 0.216 32.029 31.823 -0.017 0.000 1.027 273 V HN 0.671 nan 8.190 nan 0.000 0.483 274 P HA -0.045 nan 4.420 nan 0.000 0.216 274 P C -1.509 175.817 177.300 0.044 0.000 1.154 274 P CA 2.023 65.199 63.100 0.128 0.000 0.865 274 P CB -1.023 30.793 31.700 0.192 0.000 0.789 275 P HA -0.098 nan 4.420 nan 0.000 0.218 275 P C 1.363 178.601 177.300 -0.105 0.000 1.149 275 P CA 1.703 64.773 63.100 -0.050 0.000 0.817 275 P CB -0.552 31.102 31.700 -0.076 0.000 0.785 276 A N -0.522 122.176 122.820 -0.203 0.000 1.897 276 A HA -0.132 4.175 4.320 -0.022 0.000 0.215 276 A C 2.073 179.617 177.584 -0.066 0.000 1.181 276 A CA 1.181 52.988 52.037 -0.383 0.000 0.620 276 A CB -1.606 16.978 19.000 -0.693 0.000 0.821 276 A HN 0.147 nan 8.150 nan 0.000 0.443 277 L N 0.631 121.858 121.223 0.006 0.000 2.083 277 L HA -0.150 4.177 4.340 -0.022 0.000 0.209 277 L C 1.938 178.817 176.870 0.015 0.000 1.083 277 L CA 2.457 57.318 54.840 0.036 0.000 0.752 277 L CB -0.856 41.249 42.059 0.077 0.000 0.899 277 L HN 0.498 nan 8.230 nan 0.000 0.433 278 N N -0.908 117.804 118.700 0.019 0.000 2.084 278 N HA -0.176 4.551 4.740 -0.022 0.000 0.190 278 N C 1.741 177.274 175.510 0.038 0.000 1.030 278 N CA 1.807 54.869 53.050 0.020 0.000 0.849 278 N CB -0.254 38.243 38.487 0.017 0.000 1.012 278 N HN 0.231 nan 8.380 nan 0.000 0.423 279 V N 0.595 120.548 119.914 0.065 0.000 2.407 279 V HA -0.170 3.937 4.120 -0.022 0.000 0.248 279 V C 2.287 178.460 176.094 0.132 0.000 1.055 279 V CA 1.380 63.751 62.300 0.118 0.000 1.049 279 V CB -0.648 31.299 31.823 0.206 0.000 0.662 279 V HN 0.368 nan 8.190 nan 0.000 0.455 280 L N -0.139 121.176 121.223 0.152 0.000 2.027 280 L HA -0.078 4.248 4.340 -0.022 0.000 0.206 280 L C 2.354 179.248 176.870 0.040 0.000 1.074 280 L CA 1.839 56.739 54.840 0.101 0.000 0.745 280 L CB -0.540 41.566 42.059 0.078 0.000 0.898 280 L HN 0.105 nan 8.230 nan 0.000 0.433 281 V N 0.298 120.219 119.914 0.011 0.000 2.407 281 V HA -0.308 3.799 4.120 -0.022 0.000 0.248 281 V C 2.210 178.309 176.094 0.007 0.000 1.055 281 V CA 2.235 64.532 62.300 -0.005 0.000 1.049 281 V CB -0.926 30.884 31.823 -0.021 0.000 0.662 281 V HN 0.580 nan 8.190 nan 0.000 0.455 282 N N -0.824 117.888 118.700 0.019 0.000 2.309 282 N HA -0.139 4.588 4.740 -0.022 0.000 0.182 282 N C 1.748 177.270 175.510 0.021 0.000 1.018 282 N CA 1.537 54.598 53.050 0.019 0.000 0.876 282 N CB -0.067 38.435 38.487 0.025 0.000 0.972 282 N HN 0.416 nan 8.380 nan 0.000 0.434 283 T N 0.983 115.556 114.554 0.031 0.000 2.894 283 T HA 0.092 4.429 4.350 -0.022 0.000 0.258 283 T C 1.935 176.657 174.700 0.036 0.000 1.043 283 T CA 0.386 62.507 62.100 0.034 0.000 1.141 283 T CB -0.017 68.877 68.868 0.043 0.000 0.873 283 T HN 0.110 nan 8.240 nan 0.000 0.449 284 L N 0.854 122.099 121.223 0.037 0.000 2.079 284 L HA -0.112 4.215 4.340 -0.022 0.000 0.210 284 L C 2.674 179.540 176.870 -0.006 0.000 1.081 284 L CA 1.542 56.398 54.840 0.027 0.000 0.752 284 L CB -0.415 41.642 42.059 -0.003 0.000 0.896 284 L HN 0.361 nan 8.230 nan 0.000 0.433 285 E N -0.513 119.683 120.200 -0.007 0.000 2.158 285 E HA -0.123 4.214 4.350 -0.022 0.000 0.191 285 E C 2.124 178.716 176.600 -0.014 0.000 0.982 285 E CA 1.012 57.403 56.400 -0.015 0.000 0.823 285 E CB 0.274 29.967 29.700 -0.012 0.000 0.766 285 E HN 0.334 nan 8.360 nan 0.000 0.468 286 S N -0.211 115.485 115.700 -0.006 0.000 2.421 286 S HA 0.021 4.477 4.470 -0.022 0.000 0.224 286 S C 0.949 175.540 174.600 -0.014 0.000 1.035 286 S CA 0.072 58.267 58.200 -0.008 0.000 0.953 286 S CB 0.334 63.533 63.200 -0.001 0.000 0.810 286 S HN 0.125 nan 8.310 nan 0.000 0.497 287 S N 1.033 116.727 115.700 -0.011 0.000 2.617 287 S HA 0.278 4.735 4.470 -0.022 0.000 0.269 287 S C 0.553 175.125 174.600 -0.047 0.000 1.292 287 S CA -0.546 57.641 58.200 -0.023 0.000 1.010 287 S CB 0.486 63.682 63.200 -0.006 0.000 0.944 287 S HN 0.401 nan 8.310 nan 0.000 0.536 288 N N 0.313 118.973 118.700 -0.066 0.000 2.236 288 N HA 0.089 4.816 4.740 -0.022 0.000 0.196 288 N C -0.477 174.949 175.510 -0.140 0.000 1.114 288 N CA -0.221 52.776 53.050 -0.088 0.000 0.859 288 N CB 0.210 38.652 38.487 -0.074 0.000 0.982 288 N HN 0.368 nan 8.380 nan 0.000 0.493 289 K N 2.211 122.507 120.400 -0.173 0.000 2.448 289 K HA 0.009 4.316 4.320 -0.022 0.000 0.278 289 K C -0.037 176.268 176.600 -0.492 0.000 1.009 289 K CA 0.268 56.363 56.287 -0.320 0.000 0.995 289 K CB 0.359 32.657 32.500 -0.338 0.000 0.917 289 K HN 0.006 nan 8.250 nan 0.000 0.481 290 T N 0.939 115.164 114.554 -0.547 0.000 2.948 290 T HA 0.612 4.949 4.350 -0.022 0.000 0.285 290 T C -0.730 173.508 174.700 -0.770 0.000 1.019 290 T CA -0.618 61.172 62.100 -0.516 0.000 1.013 290 T CB 0.628 69.332 68.868 -0.275 0.000 1.117 290 T HN 0.422 nan 8.240 nan 0.000 0.533 291 Y N -1.130 119.019 120.300 -0.252 0.000 2.615 291 Y HA 0.549 5.086 4.550 -0.022 0.000 0.341 291 Y C -0.827 174.959 175.900 -0.190 0.000 1.089 291 Y CA -1.349 56.618 58.100 -0.222 0.000 1.049 291 Y CB 1.787 40.021 38.460 -0.377 0.000 1.296 291 Y HN 0.716 nan 8.280 nan 0.000 0.470 292 D N 0.464 120.980 120.400 0.192 0.000 2.472 292 D HA 0.216 4.843 4.640 -0.022 0.000 0.234 292 D C -1.144 175.411 176.300 0.426 0.000 1.088 292 D CA -0.432 53.689 54.000 0.201 0.000 0.882 292 D CB 0.304 41.208 40.800 0.173 0.000 1.037 292 D HN 0.425 nan 8.370 nan 0.000 0.520 293 W N 2.739 124.116 121.300 0.128 0.000 2.937 293 W HA 0.149 4.796 4.660 -0.022 0.000 0.435 293 W C 1.676 178.259 176.519 0.107 0.000 0.912 293 W CA -0.615 56.805 57.345 0.125 0.000 2.209 293 W CB -0.824 28.694 29.460 0.095 0.000 1.144 293 W HN 0.407 nan 8.180 nan 0.000 0.762 294 S N -1.356 114.501 115.700 0.262 0.000 2.440 294 S HA -0.247 4.209 4.470 -0.022 0.000 0.238 294 S C 1.347 175.925 174.600 -0.037 0.000 1.010 294 S CA 1.133 59.368 58.200 0.058 0.000 0.972 294 S CB -0.653 62.496 63.200 -0.085 0.000 0.774 294 S HN 0.338 nan 8.310 nan 0.000 0.501 295 Y N 0.598 120.976 120.300 0.129 0.000 2.510 295 Y HA 0.443 4.979 4.550 -0.022 0.000 0.273 295 Y C 0.882 176.833 175.900 0.085 0.000 1.119 295 Y CA -0.731 57.423 58.100 0.091 0.000 1.286 295 Y CB -0.011 38.492 38.460 0.072 0.000 1.061 295 Y HN 0.225 nan 8.280 nan 0.000 0.542 296 L N 1.689 123.049 121.223 0.229 0.000 2.433 296 L HA 0.054 4.381 4.340 -0.022 0.000 0.275 296 L C 0.726 177.686 176.870 0.150 0.000 1.128 296 L CA 0.460 55.385 54.840 0.142 0.000 0.875 296 L CB 0.501 42.600 42.059 0.066 0.000 1.171 296 L HN 0.083 nan 8.230 nan 0.000 0.463 297 K N 3.059 123.545 120.400 0.144 0.000 2.202 297 K HA 0.249 4.556 4.320 -0.022 0.000 0.201 297 K C -0.413 176.278 176.600 0.153 0.000 1.051 297 K CA 0.424 56.797 56.287 0.143 0.000 0.977 297 K CB 0.473 33.056 32.500 0.139 0.000 0.792 297 K HN 0.424 nan 8.250 nan 0.000 0.469 298 V N 0.978 120.985 119.914 0.155 0.000 2.808 298 V HA 0.313 4.420 4.120 -0.022 0.000 0.308 298 V C -1.722 174.347 176.094 -0.042 0.000 1.099 298 V CA -0.929 61.450 62.300 0.132 0.000 0.920 298 V CB 2.017 33.972 31.823 0.220 0.000 1.014 298 V HN 0.062 nan 8.190 nan 0.000 0.425 299 F N 3.836 123.734 119.950 -0.087 0.000 2.445 299 F HA 0.819 5.333 4.527 -0.022 0.000 0.348 299 F C 0.306 176.070 175.800 -0.061 0.000 1.125 299 F CA -0.283 57.615 58.000 -0.169 0.000 0.983 299 F CB 1.029 39.990 39.000 -0.064 0.000 1.198 299 F HN 0.659 nan 8.300 nan 0.000 0.436 300 A N 3.317 125.892 122.820 -0.409 0.000 2.256 300 A HA 0.842 5.149 4.320 -0.022 0.000 0.318 300 A C -0.365 177.315 177.584 0.161 0.000 1.103 300 A CA -0.132 51.847 52.037 -0.095 0.000 0.860 300 A CB 0.848 19.806 19.000 -0.070 0.000 1.182 300 A HN 0.734 nan 8.150 nan 0.000 0.501 301 T N -2.217 112.498 114.554 0.270 0.000 2.906 301 T HA 0.840 5.177 4.350 -0.022 0.000 0.295 301 T C -0.103 174.790 174.700 0.322 0.000 1.075 301 T CA -0.088 62.267 62.100 0.424 0.000 1.005 301 T CB 1.801 70.953 68.868 0.473 0.000 1.136 301 T HN 1.883 nan 8.240 nan 0.000 0.498 302 G N -1.221 107.826 108.800 0.413 0.000 2.606 302 G HA2 0.697 4.644 3.960 -0.022 0.000 0.300 302 G HA3 0.697 4.644 3.960 -0.022 0.000 0.300 302 G C 0.222 175.291 174.900 0.280 0.000 1.360 302 G CA -0.139 45.080 45.100 0.199 0.000 0.783 302 G HN 1.858 nan 8.290 nan 0.000 0.484 303 A N -1.895 121.002 122.820 0.128 0.000 3.829 303 A HA -0.095 4.212 4.320 -0.022 0.000 0.264 303 A C 0.397 178.201 177.584 0.367 0.000 0.998 303 A CA 2.042 54.175 52.037 0.159 0.000 1.270 303 A CB -1.836 17.273 19.000 0.182 0.000 1.063 303 A HN 2.316 nan 8.150 nan 0.000 0.879 304 W N -0.887 120.480 121.300 0.111 0.000 3.544 304 W HA 0.366 5.014 4.660 -0.020 0.000 0.295 304 W C -3.116 173.531 176.519 0.213 0.000 1.154 304 W CA -0.185 57.268 57.345 0.179 0.000 1.122 304 W CB 0.504 30.055 29.460 0.152 0.000 1.338 304 W HN 0.086 nan 8.180 nan 0.000 0.569 305 P HA 0.095 nan 4.420 nan 0.000 0.267 305 P C -0.347 177.077 177.300 0.207 0.000 1.205 305 P CA 0.287 63.417 63.100 0.051 0.000 0.765 305 P CB 1.555 33.212 31.700 -0.072 0.000 0.828 306 V N 3.181 123.217 119.914 0.204 0.000 3.083 306 V HA 0.528 4.635 4.120 -0.022 0.000 0.306 306 V C 0.067 176.232 176.094 0.119 0.000 1.077 306 V CA -0.539 61.871 62.300 0.183 0.000 1.073 306 V CB 1.144 33.067 31.823 0.167 0.000 1.081 306 V HN 0.751 nan 8.190 nan 0.000 0.474 307 A N 5.608 128.482 122.820 0.090 0.000 2.309 307 A HA 0.640 4.947 4.320 -0.022 0.000 0.298 307 A C -1.584 176.010 177.584 0.017 0.000 1.165 307 A CA -1.356 50.717 52.037 0.060 0.000 0.821 307 A CB 0.611 19.648 19.000 0.062 0.000 1.102 307 A HN 0.779 nan 8.150 nan 0.000 0.500 308 P HA -0.265 nan 4.420 nan 0.000 0.216 308 P C 1.658 178.947 177.300 -0.019 0.000 1.154 308 P CA 2.592 65.689 63.100 -0.005 0.000 0.865 308 P CB 0.206 31.913 31.700 0.012 0.000 0.789 309 A N -1.202 121.615 122.820 -0.005 0.000 1.972 309 A HA -0.171 4.136 4.320 -0.022 0.000 0.219 309 A C 2.112 179.684 177.584 -0.021 0.000 1.169 309 A CA 1.335 53.367 52.037 -0.008 0.000 0.635 309 A CB -1.528 17.474 19.000 0.003 0.000 0.810 309 A HN 0.153 nan 8.150 nan 0.000 0.446 310 L N -0.147 121.062 121.223 -0.023 0.000 2.056 310 L HA -0.075 4.252 4.340 -0.022 0.000 0.207 310 L C 2.397 179.221 176.870 -0.078 0.000 1.078 310 L CA 1.789 56.609 54.840 -0.034 0.000 0.749 310 L CB -0.559 41.491 42.059 -0.014 0.000 0.901 310 L HN 0.154 nan 8.230 nan 0.000 0.433 311 V N -0.470 119.364 119.914 -0.133 0.000 2.295 311 V HA -0.254 3.853 4.120 -0.022 0.000 0.246 311 V C 2.621 178.648 176.094 -0.111 0.000 1.049 311 V CA 1.794 63.952 62.300 -0.235 0.000 1.024 311 V CB -0.610 30.968 31.823 -0.409 0.000 0.648 311 V HN 0.438 nan 8.190 nan 0.000 0.447 312 E N 0.368 120.529 120.200 -0.065 0.000 2.110 312 E HA -0.227 4.110 4.350 -0.022 0.000 0.193 312 E C 2.216 178.804 176.600 -0.021 0.000 0.988 312 E CA 1.499 57.883 56.400 -0.027 0.000 0.804 312 E CB -0.260 29.430 29.700 -0.016 0.000 0.745 312 E HN 0.529 nan 8.360 nan 0.000 0.458 313 K N -0.383 120.000 120.400 -0.029 0.000 2.057 313 K HA -0.138 4.169 4.320 -0.022 0.000 0.206 313 K C 2.114 178.698 176.600 -0.026 0.000 1.050 313 K CA 1.140 57.413 56.287 -0.024 0.000 0.935 313 K CB -0.236 32.250 32.500 -0.023 0.000 0.715 313 K HN 0.164 nan 8.250 nan 0.000 0.439 314 L N 1.429 122.629 121.223 -0.039 0.000 2.012 314 L HA -0.161 4.166 4.340 -0.022 0.000 0.210 314 L C 1.841 178.716 176.870 0.009 0.000 1.073 314 L CA 1.611 56.429 54.840 -0.037 0.000 0.748 314 L CB -0.312 41.697 42.059 -0.083 0.000 0.891 314 L HN 0.205 nan 8.230 nan 0.000 0.431 315 L N -0.583 120.653 121.223 0.021 0.000 2.131 315 L HA -0.176 4.150 4.340 -0.022 0.000 0.210 315 L C 2.691 179.580 176.870 0.031 0.000 1.092 315 L CA 1.120 55.991 54.840 0.052 0.000 0.759 315 L CB -0.806 41.286 42.059 0.055 0.000 0.903 315 L HN 0.302 nan 8.230 nan 0.000 0.435 316 K N 0.905 121.310 120.400 0.008 0.000 2.025 316 K HA -0.114 4.193 4.320 -0.022 0.000 0.207 316 K C 2.127 178.716 176.600 -0.019 0.000 1.049 316 K CA 1.353 57.638 56.287 -0.004 0.000 0.933 316 K CB -0.228 32.267 32.500 -0.009 0.000 0.714 316 K HN 0.264 nan 8.250 nan 0.000 0.438 317 L N 0.591 121.797 121.223 -0.028 0.000 2.083 317 L HA -0.185 4.142 4.340 -0.022 0.000 0.209 317 L C 2.631 179.444 176.870 -0.094 0.000 1.083 317 L CA 1.264 56.069 54.840 -0.059 0.000 0.752 317 L CB -0.548 41.476 42.059 -0.059 0.000 0.899 317 L HN 0.177 nan 8.230 nan 0.000 0.433 318 A N 0.077 122.868 122.820 -0.048 0.000 1.877 318 A HA -0.187 4.120 4.320 -0.022 0.000 0.216 318 A C 2.532 180.093 177.584 -0.039 0.000 1.186 318 A CA 1.839 53.852 52.037 -0.040 0.000 0.620 318 A CB -0.694 18.401 19.000 0.159 0.000 0.822 318 A HN 0.406 nan 8.150 nan 0.000 0.443 319 A N -0.628 122.188 122.820 -0.006 0.000 1.898 319 A HA -0.153 4.154 4.320 -0.022 0.000 0.216 319 A C 2.068 179.629 177.584 -0.037 0.000 1.181 319 A CA 1.736 53.769 52.037 -0.007 0.000 0.620 319 A CB -0.469 18.534 19.000 0.005 0.000 0.819 319 A HN 0.666 nan 8.150 nan 0.000 0.442 320 E N -0.517 119.652 120.200 -0.052 0.000 2.107 320 E HA -0.107 4.230 4.350 -0.022 0.000 0.191 320 E C 1.216 177.762 176.600 -0.091 0.000 0.982 320 E CA 1.174 57.537 56.400 -0.062 0.000 0.809 320 E CB 0.024 29.692 29.700 -0.054 0.000 0.756 320 E HN 0.597 nan 8.360 nan 0.000 0.459 321 K N -1.491 118.829 120.400 -0.133 0.000 2.517 321 K HA 0.207 4.513 4.320 -0.022 0.000 0.210 321 K C 0.474 176.929 176.600 -0.242 0.000 1.166 321 K CA -0.104 56.081 56.287 -0.170 0.000 1.030 321 K CB 1.101 33.503 32.500 -0.164 0.000 0.974 321 K HN 0.048 nan 8.250 nan 0.000 0.585 322 C N 1.500 120.623 119.300 -0.295 0.000 2.881 322 C HA 0.215 4.662 4.460 -0.022 0.000 0.290 322 C C 0.617 175.511 174.990 -0.160 0.000 1.362 322 C CA -0.659 58.093 59.018 -0.445 0.000 1.757 322 C CB -1.560 25.569 27.740 -1.019 0.000 2.265 322 C HN 0.619 nan 8.230 nan 0.000 0.600 323 N N 2.475 121.124 118.700 -0.084 0.000 2.710 323 N HA -0.249 4.478 4.740 -0.022 0.000 0.249 323 N C -0.653 174.879 175.510 0.038 0.000 1.059 323 N CA 0.924 53.965 53.050 -0.015 0.000 0.720 323 N CB -1.219 37.267 38.487 -0.000 0.000 0.983 323 N HN 0.689 nan 8.380 nan 0.000 0.544 324 N N -0.619 118.113 118.700 0.053 0.000 2.675 324 N HA 0.351 5.078 4.740 -0.022 0.000 0.254 324 N C -2.457 173.104 175.510 0.085 0.000 1.224 324 N CA -1.545 51.570 53.050 0.108 0.000 0.777 324 N CB 1.290 39.919 38.487 0.237 0.000 1.256 324 N HN 0.005 nan 8.380 nan 0.000 0.531 325 P HA 0.077 nan 4.420 nan 0.000 0.255 325 P C 0.029 177.361 177.300 0.054 0.000 1.248 325 P CA 0.333 63.459 63.100 0.044 0.000 0.807 325 P CB 0.252 31.966 31.700 0.023 0.000 1.150 326 R N -0.957 119.583 120.500 0.067 0.000 2.509 326 R HA 0.302 4.629 4.340 -0.022 0.000 0.300 326 R C 0.492 176.848 176.300 0.095 0.000 0.985 326 R CA -0.659 55.483 56.100 0.069 0.000 1.092 326 R CB -0.651 29.682 30.300 0.055 0.000 1.237 326 R HN -0.016 nan 8.270 nan 0.000 0.546 327 L N 2.172 123.467 121.223 0.120 0.000 2.490 327 L HA 0.128 4.455 4.340 -0.022 0.000 0.274 327 L C -0.366 176.594 176.870 0.149 0.000 1.201 327 L CA 0.532 55.464 54.840 0.154 0.000 0.869 327 L CB 0.367 42.547 42.059 0.202 0.000 1.123 327 L HN 0.103 nan 8.230 nan 0.000 0.484 328 R N 2.511 123.108 120.500 0.162 0.000 2.832 328 R HA 0.399 4.726 4.340 -0.022 0.000 0.271 328 R C -1.188 175.246 176.300 0.223 0.000 0.996 328 R CA -0.897 55.304 56.100 0.168 0.000 0.977 328 R CB 1.513 31.894 30.300 0.135 0.000 1.168 328 R HN 0.840 nan 8.270 nan 0.000 0.482 329 H N 0.296 119.443 119.070 0.128 0.000 2.616 329 H HA 0.573 5.115 4.556 -0.022 0.000 0.353 329 H C -0.839 174.570 175.328 0.135 0.000 1.170 329 H CA -0.356 55.780 56.048 0.146 0.000 1.212 329 H CB 1.308 31.151 29.762 0.134 0.000 1.653 329 H HN 0.470 nan 8.280 nan 0.000 0.537 330 N N 0.945 119.187 118.700 -0.762 0.000 3.046 330 N HA 0.213 4.940 4.740 -0.022 0.000 0.243 330 N C -2.026 173.181 175.510 -0.504 0.000 1.452 330 N CA -0.544 52.245 53.050 -0.435 0.000 0.882 330 N CB 1.896 40.335 38.487 -0.080 0.000 1.425 330 N HN 0.822 nan 8.380 nan 0.000 0.517 331 Q N 0.471 120.168 119.800 -0.172 0.000 2.418 331 Q HA 0.655 4.982 4.340 -0.022 0.000 0.282 331 Q C -1.346 174.653 176.000 -0.002 0.000 1.044 331 Q CA -0.799 54.974 55.803 -0.050 0.000 0.813 331 Q CB 2.022 30.791 28.738 0.052 0.000 1.428 331 Q HN 0.512 nan 8.270 nan 0.000 0.402 332 I N 1.454 122.009 120.570 -0.024 0.000 2.433 332 I HA 0.491 4.648 4.170 -0.022 0.000 0.292 332 I C -1.313 174.802 176.117 -0.004 0.000 1.001 332 I CA -0.685 60.585 61.300 -0.049 0.000 1.119 332 I CB 1.213 39.103 38.000 -0.183 0.000 1.289 332 I HN 0.702 nan 8.210 nan 0.000 0.438 333 W N 6.375 127.582 121.300 -0.156 0.000 2.627 333 W HA 0.776 5.426 4.660 -0.018 0.000 0.339 333 W C -0.119 176.289 176.519 -0.185 0.000 1.058 333 W CA -0.024 57.210 57.345 -0.186 0.000 1.223 333 W CB 1.790 31.134 29.460 -0.193 0.000 1.389 333 W HN 0.606 nan 8.180 nan 0.000 0.541 337 E N 2.210 122.057 120.200 -0.588 0.000 2.472 337 E HA 0.316 4.653 4.350 -0.022 0.000 0.200 337 E C 1.436 177.614 176.600 -0.703 0.000 1.046 337 E CA 0.872 56.598 56.400 -1.123 0.000 0.871 337 E CB -0.048 28.317 29.700 -2.224 0.000 0.806 337 E HN 0.635 nan 8.360 nan 0.000 0.533 338 A N -1.093 121.465 122.820 -0.436 0.000 2.564 338 A HA 0.329 4.636 4.320 -0.022 0.000 0.279 338 A C 0.782 178.236 177.584 -0.216 0.000 1.232 338 A CA -0.036 51.832 52.037 -0.281 0.000 0.950 338 A CB -0.352 18.495 19.000 -0.253 0.000 1.138 338 A HN 0.296 nan 8.150 nan 0.000 0.526 339 C N -1.555 117.630 119.300 -0.192 0.000 5.102 339 C HA -0.115 4.332 4.460 -0.022 0.000 0.236 339 C C -1.647 173.272 174.990 -0.119 0.000 1.316 339 C CA 0.486 59.425 59.018 -0.132 0.000 1.394 339 C CB -2.239 25.420 27.740 -0.135 0.000 1.902 339 C HN 0.676 nan 8.230 nan 0.000 0.644 343 T N -1.647 113.003 114.554 0.160 0.000 2.896 343 T HA 0.781 5.118 4.350 -0.022 0.000 0.297 343 T C -0.709 174.055 174.700 0.107 0.000 1.108 343 T CA 0.072 62.269 62.100 0.162 0.000 1.004 343 T CB 2.826 71.813 68.868 0.198 0.000 1.159 343 T HN 0.399 nan 8.240 nan 0.000 0.499 344 T N 0.624 115.253 114.554 0.125 0.000 2.786 344 T HA 0.393 4.730 4.350 -0.022 0.000 0.316 344 T C -1.642 173.189 174.700 0.219 0.000 1.503 344 T CA -0.810 61.361 62.100 0.118 0.000 1.019 344 T CB 1.332 70.219 68.868 0.031 0.000 1.415 344 T HN 0.718 nan 8.240 nan 0.000 0.496 345 N N 3.229 122.048 118.700 0.197 0.000 2.458 345 N HA 0.306 5.033 4.740 -0.022 0.000 0.270 345 N C -2.589 173.104 175.510 0.304 0.000 1.102 345 N CA -0.979 52.226 53.050 0.258 0.000 0.967 345 N CB 1.279 39.920 38.487 0.257 0.000 1.078 345 N HN 0.398 nan 8.380 nan 0.000 0.471 346 P HA 0.036 nan 4.420 nan 0.000 0.266 346 P C -1.547 175.875 177.300 0.203 0.000 1.195 346 P CA -0.842 62.364 63.100 0.178 0.000 0.768 346 P CB 0.368 32.009 31.700 -0.098 0.000 0.838 347 P HA -0.161 nan 4.420 nan 0.000 0.223 347 P C 1.122 178.495 177.300 0.122 0.000 1.144 347 P CA 0.964 64.153 63.100 0.149 0.000 0.783 347 P CB 0.074 31.856 31.700 0.137 0.000 0.771 348 L N -0.876 120.422 121.223 0.124 0.000 2.418 348 L HA 0.097 4.424 4.340 -0.022 0.000 0.218 348 L C 1.189 178.123 176.870 0.107 0.000 1.125 348 L CA 1.311 56.220 54.840 0.115 0.000 0.835 348 L CB -0.329 41.809 42.059 0.131 0.000 0.953 348 L HN -0.259 nan 8.230 nan 0.000 0.454 349 R N -0.119 120.455 120.500 0.124 0.000 2.881 349 R HA 0.303 4.630 4.340 -0.022 0.000 0.331 349 R C 0.789 177.121 176.300 0.054 0.000 1.207 349 R CA -0.064 56.068 56.100 0.054 0.000 1.265 349 R CB -0.114 30.229 30.300 0.072 0.000 1.351 349 R HN 0.295 nan 8.270 nan 0.000 0.613 350 L N 0.750 122.011 121.223 0.063 0.000 2.551 350 L HA -0.110 4.217 4.340 -0.022 0.000 0.228 350 L C 1.543 178.434 176.870 0.035 0.000 1.153 350 L CA 0.945 55.828 54.840 0.071 0.000 0.851 350 L CB -0.089 42.021 42.059 0.086 0.000 0.959 350 L HN 0.253 nan 8.230 nan 0.000 0.451 351 D N 0.172 120.560 120.400 -0.019 0.000 2.350 351 D HA -0.177 4.450 4.640 -0.022 0.000 0.216 351 D C 1.073 177.321 176.300 -0.087 0.000 0.968 351 D CA 0.728 54.701 54.000 -0.046 0.000 0.894 351 D CB -0.029 40.723 40.800 -0.080 0.000 0.909 351 D HN 0.316 nan 8.370 nan 0.000 0.520 352 K N 0.853 121.178 120.400 -0.125 0.000 2.437 352 K HA 0.093 4.399 4.320 -0.022 0.000 0.205 352 K C 1.530 178.116 176.600 -0.024 0.000 1.026 352 K CA 0.070 56.244 56.287 -0.187 0.000 1.153 352 K CB 0.644 32.817 32.500 -0.544 0.000 0.863 352 K HN 0.112 nan 8.250 nan 0.000 0.502 353 S N 0.326 116.056 115.700 0.050 0.000 2.500 353 S HA -0.122 4.335 4.470 -0.022 0.000 0.239 353 S C 1.737 176.431 174.600 0.156 0.000 0.989 353 S CA 1.437 59.707 58.200 0.117 0.000 0.951 353 S CB -0.652 62.663 63.200 0.191 0.000 0.759 353 S HN 0.312 nan 8.310 nan 0.000 0.523 354 T N -0.018 114.587 114.554 0.085 0.000 3.088 354 T HA 0.114 4.451 4.350 -0.022 0.000 0.259 354 T C 1.018 175.697 174.700 -0.035 0.000 1.122 354 T CA 0.570 62.705 62.100 0.059 0.000 1.095 354 T CB -0.577 68.309 68.868 0.030 0.000 0.930 354 T HN 0.684 nan 8.240 nan 0.000 0.508 355 T N -0.399 114.096 114.554 -0.097 0.000 2.923 355 T HA 0.448 4.785 4.350 -0.022 0.000 0.281 355 T C 0.512 175.144 174.700 -0.114 0.000 0.995 355 T CA -0.815 61.130 62.100 -0.258 0.000 0.985 355 T CB 1.389 70.037 68.868 -0.366 0.000 1.114 355 T HN -0.185 nan 8.240 nan 0.000 0.548 356 Q N 0.151 119.837 119.800 -0.189 0.000 2.403 356 Q HA 0.419 4.746 4.340 -0.022 0.000 0.203 356 Q C 1.275 177.252 176.000 -0.038 0.000 0.932 356 Q CA 0.919 56.654 55.803 -0.114 0.000 0.945 356 Q CB -0.452 28.100 28.738 -0.311 0.000 1.045 356 Q HN 1.190 nan 8.270 nan 0.000 0.511 357 G N -0.323 108.485 108.800 0.013 0.000 2.584 357 G HA2 -0.207 3.740 3.960 -0.022 0.000 0.229 357 G HA3 -0.207 3.740 3.960 -0.022 0.000 0.229 357 G C -0.457 174.269 174.900 -0.289 0.000 1.320 357 G CA -0.399 44.679 45.100 -0.036 0.000 0.891 357 G HN 0.673 nan 8.290 nan 0.000 0.573 358 V N -2.755 116.989 119.914 -0.284 0.000 2.919 358 V HA 0.884 4.991 4.120 -0.022 0.000 0.316 358 V C -2.114 174.005 176.094 0.041 0.000 1.077 358 V CA -1.696 60.452 62.300 -0.253 0.000 0.977 358 V CB 1.710 33.257 31.823 -0.461 0.000 1.039 358 V HN 0.814 nan 8.190 nan 0.000 0.441 362 D N 0.589 121.086 120.400 0.161 0.000 3.039 362 D HA -0.172 4.455 4.640 -0.022 0.000 0.222 362 D C -0.208 176.140 176.300 0.080 0.000 1.179 362 D CA 1.213 55.298 54.000 0.141 0.000 0.880 362 D CB -0.868 40.073 40.800 0.235 0.000 1.115 362 D HN 0.548 nan 8.370 nan 0.000 0.416 363 I N 0.967 121.586 120.570 0.083 0.000 2.336 363 I HA 0.200 4.357 4.170 -0.022 0.000 0.292 363 I C 0.644 176.829 176.117 0.113 0.000 0.991 363 I CA -0.384 60.960 61.300 0.073 0.000 1.227 363 I CB 1.715 39.759 38.000 0.074 0.000 1.366 363 I HN -0.168 nan 8.210 nan 0.000 0.466 364 E N 6.728 127.007 120.200 0.131 0.000 2.166 364 E HA 0.576 4.913 4.350 -0.022 0.000 0.275 364 E C -1.553 175.249 176.600 0.336 0.000 0.941 364 E CA -0.694 55.840 56.400 0.224 0.000 0.784 364 E CB 2.169 32.026 29.700 0.261 0.000 1.115 364 E HN 0.456 nan 8.360 nan 0.000 0.399 365 L N 3.775 125.159 121.223 0.269 0.000 2.386 365 L HA 0.598 4.925 4.340 -0.022 0.000 0.271 365 L C -1.410 175.522 176.870 0.102 0.000 0.993 365 L CA -0.469 54.502 54.840 0.218 0.000 0.819 365 L CB 1.298 43.439 42.059 0.136 0.000 1.294 365 L HN 0.499 nan 8.230 nan 0.000 0.414 366 K N 3.074 123.466 120.400 -0.013 0.000 2.480 366 K HA 0.682 4.989 4.320 -0.022 0.000 0.258 366 K C -1.738 174.729 176.600 -0.221 0.000 0.990 366 K CA -0.866 55.320 56.287 -0.169 0.000 0.857 366 K CB 2.761 35.030 32.500 -0.384 0.000 1.384 366 K HN 0.281 nan 8.250 nan 0.000 0.446 367 V N 3.048 122.834 119.914 -0.214 0.000 2.409 367 V HA 0.440 4.547 4.120 -0.022 0.000 0.291 367 V C -0.261 175.678 176.094 -0.259 0.000 1.020 367 V CA -0.810 61.376 62.300 -0.191 0.000 0.848 367 V CB 0.970 32.744 31.823 -0.082 0.000 0.990 367 V HN 0.647 nan 8.190 nan 0.000 0.430 368 I N 1.389 121.759 120.570 -0.334 0.000 2.562 368 I HA 0.692 4.849 4.170 -0.022 0.000 0.301 368 I C 0.342 176.366 176.117 -0.154 0.000 1.003 368 I CA -0.343 60.761 61.300 -0.326 0.000 1.127 368 I CB 2.044 39.669 38.000 -0.627 0.000 1.304 368 I HN 0.505 nan 8.210 nan 0.000 0.446 369 S N 4.549 120.205 115.700 -0.072 0.000 2.525 369 S HA 0.152 4.609 4.470 -0.022 0.000 0.285 369 S C 1.216 175.811 174.600 -0.008 0.000 1.283 369 S CA -0.639 57.546 58.200 -0.024 0.000 1.072 369 S CB 0.387 63.591 63.200 0.007 0.000 0.867 369 S HN 0.617 nan 8.310 nan 0.000 0.492 370 L N 4.222 125.443 121.223 -0.003 0.000 2.191 370 L HA -0.012 4.315 4.340 -0.022 0.000 0.212 370 L C 2.318 179.207 176.870 0.032 0.000 1.103 370 L CA 1.532 56.380 54.840 0.014 0.000 0.769 370 L CB -1.492 40.578 42.059 0.019 0.000 0.908 370 L HN 0.663 nan 8.230 nan 0.000 0.438 371 E N 0.277 120.495 120.200 0.030 0.000 2.021 371 E HA -0.113 4.224 4.350 -0.022 0.000 0.191 371 E C 1.739 178.369 176.600 0.049 0.000 0.971 371 E CA 1.330 57.752 56.400 0.037 0.000 0.825 371 E CB -0.267 29.449 29.700 0.028 0.000 0.788 371 E HN 0.564 nan 8.360 nan 0.000 0.460 372 D N -1.184 119.247 120.400 0.052 0.000 2.144 372 D HA -0.005 4.622 4.640 -0.022 0.000 0.207 372 D C 1.237 177.600 176.300 0.104 0.000 0.970 372 D CA 1.368 55.409 54.000 0.069 0.000 0.853 372 D CB 0.135 40.971 40.800 0.060 0.000 1.007 372 D HN 0.368 nan 8.370 nan 0.000 0.469 373 G N 1.167 110.035 108.800 0.113 0.000 2.198 373 G HA2 -0.180 3.767 3.960 -0.022 0.000 0.156 373 G HA3 -0.180 3.767 3.960 -0.022 0.000 0.156 373 G C 0.222 175.277 174.900 0.258 0.000 1.012 373 G CA 0.001 45.217 45.100 0.193 0.000 0.692 373 G HN 0.628 nan 8.290 nan 0.000 0.492 374 R N 0.873 121.469 120.500 0.160 0.000 2.490 374 R HA 0.540 4.867 4.340 -0.022 0.000 0.280 374 R C -0.014 176.348 176.300 0.103 0.000 1.077 374 R CA -0.352 55.847 56.100 0.164 0.000 1.065 374 R CB 1.072 31.432 30.300 0.099 0.000 1.003 374 R HN 0.257 nan 8.270 nan 0.000 0.470 375 E N 3.166 123.449 120.200 0.138 0.000 2.415 375 E HA 0.019 4.356 4.350 -0.022 0.000 0.263 375 E C -0.557 176.038 176.600 -0.008 0.000 0.995 375 E CA -0.166 56.240 56.400 0.009 0.000 0.915 375 E CB 0.605 30.348 29.700 0.071 0.000 0.951 375 E HN 0.427 nan 8.360 nan 0.000 0.449 376 L N 2.900 124.092 121.223 -0.053 0.000 2.400 376 L HA 0.540 4.867 4.340 -0.022 0.000 0.264 376 L C 0.929 177.789 176.870 -0.016 0.000 1.061 376 L CA -0.661 54.163 54.840 -0.027 0.000 0.799 376 L CB 1.359 43.398 42.059 -0.033 0.000 1.240 376 L HN 0.633 nan 8.230 nan 0.000 0.461 377 G N -0.248 108.551 108.800 -0.002 0.000 2.702 377 G HA2 0.510 4.457 3.960 -0.022 0.000 0.254 377 G HA3 0.510 4.457 3.960 -0.022 0.000 0.254 377 G C -0.428 174.485 174.900 0.022 0.000 1.380 377 G CA -0.635 44.471 45.100 0.010 0.000 1.042 377 G HN 0.280 nan 8.290 nan 0.000 0.557 378 V N 0.482 120.417 119.914 0.034 0.000 3.032 378 V HA 0.343 4.450 4.120 -0.022 0.000 0.307 378 V C 1.970 178.086 176.094 0.038 0.000 1.097 378 V CA 1.737 64.071 62.300 0.058 0.000 1.191 378 V CB 0.606 32.464 31.823 0.059 0.000 0.964 378 V HN 1.880 nan 8.190 nan 0.000 0.494 379 G N 2.523 111.365 108.800 0.069 0.000 2.270 379 G HA2 -0.275 3.672 3.960 -0.022 0.000 0.268 379 G HA3 -0.275 3.672 3.960 -0.022 0.000 0.268 379 G C 0.130 174.936 174.900 -0.157 0.000 0.982 379 G CA 0.617 45.675 45.100 -0.070 0.000 0.628 379 G HN 0.777 nan 8.290 nan 0.000 0.544 380 E N 0.720 120.895 120.200 -0.043 0.000 2.197 380 E HA 0.495 4.832 4.350 -0.022 0.000 0.281 380 E C -0.176 176.426 176.600 0.005 0.000 0.995 380 E CA -0.164 56.203 56.400 -0.055 0.000 0.808 380 E CB 1.607 31.289 29.700 -0.031 0.000 1.093 380 E HN 0.118 nan 8.360 nan 0.000 0.394 381 S N 1.835 117.518 115.700 -0.029 0.000 2.523 381 S HA 0.626 5.083 4.470 -0.022 0.000 0.275 381 S C -0.076 174.531 174.600 0.012 0.000 1.281 381 S CA -0.019 58.203 58.200 0.036 0.000 1.050 381 S CB 0.647 63.848 63.200 0.001 0.000 0.937 381 S HN 0.664 nan 8.310 nan 0.000 0.492 382 G N 2.668 111.478 108.800 0.016 0.000 2.489 382 G HA2 0.344 4.290 3.960 -0.022 0.000 0.305 382 G HA3 0.344 4.290 3.960 -0.022 0.000 0.305 382 G C -1.583 173.301 174.900 -0.027 0.000 1.311 382 G CA -0.776 44.313 45.100 -0.019 0.000 0.813 382 G HN 0.709 nan 8.290 nan 0.000 0.480 383 E N -0.293 119.872 120.200 -0.058 0.000 2.338 383 E HA 0.387 4.724 4.350 -0.022 0.000 0.272 383 E C -0.187 176.350 176.600 -0.104 0.000 1.029 383 E CA -0.445 55.920 56.400 -0.058 0.000 0.872 383 E CB 0.608 30.262 29.700 -0.076 0.000 1.015 383 E HN 0.303 nan 8.360 nan 0.000 0.417 384 I N 5.054 125.601 120.570 -0.038 0.000 2.395 384 I HA 0.158 4.315 4.170 -0.022 0.000 0.289 384 I C -0.125 175.974 176.117 -0.031 0.000 1.023 384 I CA -0.680 60.603 61.300 -0.028 0.000 1.350 384 I CB 1.060 39.094 38.000 0.058 0.000 1.409 384 I HN 0.325 nan 8.210 nan 0.000 0.507 385 V N 5.999 125.878 119.914 -0.059 0.000 2.735 385 V HA 0.765 4.872 4.120 -0.022 0.000 0.310 385 V C -0.479 175.796 176.094 0.300 0.000 1.061 385 V CA -0.711 61.608 62.300 0.032 0.000 0.913 385 V CB 1.881 33.593 31.823 -0.186 0.000 1.005 385 V HN 0.702 nan 8.190 nan 0.000 0.428 386 I N 0.771 121.631 120.570 0.483 0.000 2.865 386 I HA 0.825 4.982 4.170 -0.022 0.000 0.302 386 I C -0.789 175.551 176.117 0.371 0.000 1.140 386 I CA -1.056 60.541 61.300 0.496 0.000 1.021 386 I CB 2.491 40.705 38.000 0.357 0.000 1.233 386 I HN 0.927 nan 8.210 nan 0.000 0.427 387 R N 2.988 123.540 120.500 0.086 0.000 2.621 387 R HA 0.827 5.154 4.340 -0.022 0.000 0.284 387 R C -1.038 175.208 176.300 -0.091 0.000 0.998 387 R CA -0.352 55.608 56.100 -0.234 0.000 0.895 387 R CB 2.340 32.030 30.300 -1.017 0.000 1.195 387 R HN 1.182 nan 8.270 nan 0.000 0.450 388 G N 2.828 111.585 108.800 -0.072 0.000 2.356 388 G HA2 0.211 4.158 3.960 -0.022 0.000 0.294 388 G HA3 0.211 4.158 3.960 -0.022 0.000 0.294 388 G C -2.629 172.224 174.900 -0.078 0.000 1.423 388 G CA -0.810 44.253 45.100 -0.063 0.000 0.806 388 G HN 0.389 nan 8.290 nan 0.000 0.527 389 P HA -0.025 nan 4.420 nan 0.000 0.230 389 P C 0.795 177.965 177.300 -0.216 0.000 1.158 389 P CA 0.855 63.869 63.100 -0.144 0.000 0.769 389 P CB 0.146 31.582 31.700 -0.440 0.000 0.807 390 N N -0.379 118.183 118.700 -0.229 0.000 2.336 390 N HA 0.008 4.735 4.740 -0.022 0.000 0.189 390 N C 0.507 175.959 175.510 -0.095 0.000 1.113 390 N CA -0.065 52.863 53.050 -0.203 0.000 0.858 390 N CB -0.203 38.146 38.487 -0.230 0.000 0.970 390 N HN 0.042 nan 8.380 nan 0.000 0.471 391 I N 3.355 123.910 120.570 -0.026 0.000 2.618 391 I HA 0.068 4.225 4.170 -0.022 0.000 0.284 391 I C 1.094 177.320 176.117 0.181 0.000 1.146 391 I CA -1.009 60.337 61.300 0.076 0.000 1.425 391 I CB -0.733 37.362 38.000 0.159 0.000 1.383 391 I HN 0.058 nan 8.210 nan 0.000 0.562 392 F N 4.664 124.512 119.950 -0.171 0.000 2.586 392 F HA 0.111 4.625 4.527 -0.022 0.000 0.344 392 F C 1.461 177.240 175.800 -0.035 0.000 1.188 392 F CA -0.544 57.372 58.000 -0.140 0.000 1.359 392 F CB 0.586 39.432 39.000 -0.257 0.000 1.129 392 F HN 0.540 nan 8.300 nan 0.000 0.609 393 K N 1.219 121.530 120.400 -0.149 0.000 2.062 393 K HA 0.294 4.601 4.320 -0.022 0.000 0.205 393 K C 0.600 176.898 176.600 -0.503 0.000 1.051 393 K CA 1.138 57.286 56.287 -0.232 0.000 0.941 393 K CB -0.335 32.118 32.500 -0.079 0.000 0.719 393 K HN 1.072 nan 8.250 nan 0.000 0.440 394 G N -1.596 106.729 108.800 -0.792 0.000 2.337 394 G HA2 0.115 4.062 3.960 -0.022 0.000 0.298 394 G HA3 0.115 4.062 3.960 -0.022 0.000 0.298 394 G C -1.858 172.874 174.900 -0.280 0.000 1.335 394 G CA -0.973 43.602 45.100 -0.876 0.000 0.875 394 G HN 0.046 nan 8.290 nan 0.000 0.579 395 Y N 0.050 120.440 120.300 0.151 0.000 2.304 395 Y HA 0.440 4.977 4.550 -0.022 0.000 0.327 395 Y C 0.956 176.989 175.900 0.222 0.000 1.209 395 Y CA -0.530 57.711 58.100 0.236 0.000 1.299 395 Y CB 0.971 39.553 38.460 0.203 0.000 1.249 395 Y HN 0.587 nan 8.280 nan 0.000 0.519 396 W N 5.316 126.735 121.300 0.198 0.000 2.368 396 W HA 0.123 4.770 4.660 -0.022 0.000 0.316 396 W C -0.262 176.345 176.519 0.147 0.000 1.375 396 W CA -0.906 56.525 57.345 0.143 0.000 1.261 396 W CB 0.413 29.937 29.460 0.106 0.000 1.298 396 W HN 0.646 nan 8.180 nan 0.000 0.539 397 K N 5.464 125.549 120.400 -0.525 0.000 4.075 397 K HA -0.240 4.067 4.320 -0.022 0.000 0.278 397 K C -0.183 176.308 176.600 -0.182 0.000 0.862 397 K CA 0.623 56.602 56.287 -0.515 0.000 0.762 397 K CB -0.679 31.291 32.500 -0.883 0.000 1.660 397 K HN 0.481 nan 8.250 nan 0.000 0.437 398 R N 0.678 121.158 120.500 -0.034 0.000 2.533 398 R HA 0.058 4.385 4.340 -0.022 0.000 0.268 398 R C 0.484 176.828 176.300 0.073 0.000 1.303 398 R CA -0.268 55.849 56.100 0.028 0.000 1.429 398 R CB 0.171 30.508 30.300 0.061 0.000 1.361 398 R HN 0.375 nan 8.270 nan 0.000 0.745 399 E N 1.143 121.367 120.200 0.039 0.000 2.113 399 E HA -0.314 4.023 4.350 -0.022 0.000 0.210 399 E C 1.563 178.219 176.600 0.094 0.000 1.040 399 E CA 1.859 58.297 56.400 0.064 0.000 0.847 399 E CB 0.177 29.896 29.700 0.032 0.000 0.755 399 E HN 0.247 nan 8.360 nan 0.000 0.459 400 K N 0.755 121.198 120.400 0.071 0.000 2.063 400 K HA -0.248 4.059 4.320 -0.022 0.000 0.208 400 K C 1.963 178.625 176.600 0.104 0.000 1.048 400 K CA 1.711 58.045 56.287 0.078 0.000 0.928 400 K CB 0.058 32.590 32.500 0.052 0.000 0.713 400 K HN -0.044 nan 8.250 nan 0.000 0.442 401 E N 0.849 121.111 120.200 0.104 0.000 2.077 401 E HA -0.117 4.220 4.350 -0.022 0.000 0.193 401 E C 1.470 178.213 176.600 0.238 0.000 0.989 401 E CA 1.061 57.540 56.400 0.132 0.000 0.800 401 E CB -0.197 29.530 29.700 0.045 0.000 0.746 401 E HN 0.325 nan 8.360 nan 0.000 0.452 402 N N 0.655 119.522 118.700 0.279 0.000 2.609 402 N HA -0.103 4.624 4.740 -0.022 0.000 0.190 402 N C 0.610 176.319 175.510 0.332 0.000 1.157 402 N CA 0.571 53.800 53.050 0.298 0.000 0.918 402 N CB 0.168 38.814 38.487 0.265 0.000 0.978 402 N HN 0.392 nan 8.380 nan 0.000 0.448 403 Q N -0.501 119.449 119.800 0.250 0.000 2.214 403 Q HA 0.065 4.391 4.340 -0.022 0.000 0.229 403 Q C 0.400 176.549 176.000 0.249 0.000 0.835 403 Q CA 0.099 56.068 55.803 0.276 0.000 0.953 403 Q CB 0.604 29.456 28.738 0.190 0.000 1.131 403 Q HN 0.494 nan 8.270 nan 0.000 0.501 404 E N -0.343 119.958 120.200 0.169 0.000 2.714 404 E HA 0.086 4.423 4.350 -0.022 0.000 0.219 404 E C 0.780 177.417 176.600 0.061 0.000 0.979 404 E CA -0.014 56.467 56.400 0.135 0.000 1.092 404 E CB 0.359 30.124 29.700 0.108 0.000 1.049 404 E HN 0.289 nan 8.360 nan 0.000 0.487 405 C N -0.785 118.464 119.300 -0.085 0.000 2.760 405 C HA 0.523 4.970 4.460 -0.022 0.000 0.293 405 C C -0.203 174.542 174.990 -0.408 0.000 1.383 405 C CA -0.943 57.926 59.018 -0.249 0.000 1.771 405 C CB -2.123 25.528 27.740 -0.149 0.000 2.353 405 C HN 0.375 nan 8.230 nan 0.000 0.578 406 W N -0.536 120.885 121.300 0.201 0.000 2.736 406 W HA 0.573 5.220 4.660 -0.023 0.000 0.335 406 W C -0.491 176.084 176.519 0.093 0.000 1.059 406 W CA -0.859 56.553 57.345 0.112 0.000 1.226 406 W CB 1.059 30.537 29.460 0.029 0.000 1.416 406 W HN 0.313 nan 8.180 nan 0.000 0.505 407 W N 2.699 124.041 121.300 0.070 0.000 2.950 407 W HA 0.632 5.279 4.660 -0.022 0.000 0.340 407 W C -1.875 174.516 176.519 -0.213 0.000 1.139 407 W CA -1.506 55.848 57.345 0.015 0.000 1.188 407 W CB 1.250 30.747 29.460 0.063 0.000 1.426 407 W HN 0.298 nan 8.180 nan 0.000 0.531 408 Y N 3.777 123.633 120.300 -0.740 0.000 2.462 408 Y HA 0.258 4.795 4.550 -0.023 0.000 0.346 408 Y C 0.506 175.642 175.900 -1.272 0.000 0.976 408 Y CA -0.890 56.846 58.100 -0.607 0.000 1.044 408 Y CB 1.496 39.763 38.460 -0.321 0.000 1.230 408 Y HN 0.433 nan 8.280 nan 0.000 0.455 409 D N 0.148 120.283 120.400 -0.442 0.000 2.506 409 D HA 0.054 4.680 4.640 -0.022 0.000 0.272 409 D C 0.645 176.875 176.300 -0.117 0.000 1.214 409 D CA -0.529 53.276 54.000 -0.325 0.000 1.067 409 D CB 0.473 41.345 40.800 0.119 0.000 1.117 409 D HN 0.778 nan 8.370 nan 0.000 0.578 410 E N -0.689 119.501 120.200 -0.018 0.000 2.401 410 E HA -0.166 4.171 4.350 -0.022 0.000 0.199 410 E C 0.859 177.469 176.600 0.017 0.000 1.023 410 E CA 0.843 57.243 56.400 0.001 0.000 0.859 410 E CB -0.314 29.405 29.700 0.032 0.000 0.780 410 E HN 0.350 nan 8.360 nan 0.000 0.523 411 K N -0.057 120.372 120.400 0.048 0.000 2.399 411 K HA 0.160 4.467 4.320 -0.022 0.000 0.204 411 K C 0.705 177.335 176.600 0.050 0.000 1.023 411 K CA 0.328 56.646 56.287 0.052 0.000 1.127 411 K CB 1.020 33.568 32.500 0.079 0.000 0.856 411 K HN 0.277 nan 8.250 nan 0.000 0.514 412 G N 2.470 111.296 108.800 0.044 0.000 2.155 412 G HA2 -0.323 3.623 3.960 -0.022 0.000 0.257 412 G HA3 -0.323 3.623 3.960 -0.022 0.000 0.257 412 G C -0.162 174.859 174.900 0.201 0.000 0.983 412 G CA 0.069 45.201 45.100 0.053 0.000 0.676 412 G HN 0.292 nan 8.290 nan 0.000 0.528 413 R N 0.212 120.847 120.500 0.224 0.000 2.438 413 R HA 0.402 4.729 4.340 -0.022 0.000 0.287 413 R C 0.555 177.031 176.300 0.292 0.000 1.077 413 R CA -0.363 55.873 56.100 0.227 0.000 1.034 413 R CB 0.918 31.342 30.300 0.207 0.000 0.993 413 R HN 0.258 nan 8.270 nan 0.000 0.459 414 K N 2.932 123.378 120.400 0.077 0.000 2.298 414 K HA 0.201 4.508 4.320 -0.022 0.000 0.280 414 K C -1.108 175.476 176.600 -0.026 0.000 1.032 414 K CA 0.093 56.285 56.287 -0.159 0.000 0.958 414 K CB 0.529 32.817 32.500 -0.352 0.000 0.978 414 K HN 0.328 nan 8.250 nan 0.000 0.472 415 F N 3.079 123.111 119.950 0.137 0.000 2.576 415 F HA 0.325 4.841 4.527 -0.018 0.000 0.313 415 F C -0.516 175.651 175.800 0.612 0.000 1.078 415 F CA -1.093 57.139 58.000 0.387 0.000 0.921 415 F CB 1.230 40.506 39.000 0.460 0.000 1.232 415 F HN 0.405 nan 8.300 nan 0.000 0.459 416 F N 3.814 124.123 119.950 0.599 0.000 2.411 416 F HA 0.472 4.987 4.527 -0.020 0.000 0.355 416 F C 0.177 176.109 175.800 0.221 0.000 1.117 416 F CA -0.895 57.330 58.000 0.376 0.000 1.139 416 F CB 0.461 39.634 39.000 0.288 0.000 1.120 416 F HN 0.355 nan 8.300 nan 0.000 0.493 417 R N 4.144 124.308 120.500 -0.560 0.000 2.343 417 R HA 0.099 4.426 4.340 -0.022 0.000 0.326 417 R C 1.351 176.999 176.300 -1.085 0.000 1.055 417 R CA 0.624 56.401 56.100 -0.539 0.000 0.961 417 R CB 0.266 30.405 30.300 -0.269 0.000 0.978 417 R HN 0.843 nan 8.270 nan 0.000 0.443 418 T N -0.325 113.861 114.554 -0.613 0.000 3.055 418 T HA 0.022 4.359 4.350 -0.022 0.000 0.265 418 T C 1.508 176.131 174.700 -0.127 0.000 1.111 418 T CA 0.516 62.398 62.100 -0.364 0.000 1.118 418 T CB 0.112 69.021 68.868 0.069 0.000 0.909 418 T HN 0.807 nan 8.240 nan 0.000 0.501 419 G N 1.168 109.907 108.800 -0.101 0.000 2.155 419 G HA2 -0.190 3.757 3.960 -0.022 0.000 0.257 419 G HA3 -0.190 3.757 3.960 -0.022 0.000 0.257 419 G C -0.443 174.537 174.900 0.132 0.000 0.983 419 G CA 0.220 45.330 45.100 0.017 0.000 0.676 419 G HN 0.624 nan 8.290 nan 0.000 0.528 420 D N -0.560 119.948 120.400 0.179 0.000 2.342 420 D HA 0.616 5.243 4.640 -0.022 0.000 0.243 420 D C 0.028 176.482 176.300 0.255 0.000 1.019 420 D CA -0.343 53.879 54.000 0.370 0.000 0.864 420 D CB 2.282 43.404 40.800 0.537 0.000 1.315 420 D HN 0.081 nan 8.370 nan 0.000 0.468 421 V N 0.689 120.736 119.914 0.222 0.000 2.513 421 V HA 0.889 4.996 4.120 -0.022 0.000 0.299 421 V C 0.709 176.798 176.094 -0.009 0.000 1.035 421 V CA -0.298 62.037 62.300 0.058 0.000 0.889 421 V CB 1.540 33.362 31.823 -0.002 0.000 0.988 421 V HN 0.779 nan 8.190 nan 0.000 0.440 422 G N 3.010 111.812 108.800 0.003 0.000 2.489 422 G HA2 0.728 4.675 3.960 -0.022 0.000 0.305 422 G HA3 0.728 4.675 3.960 -0.022 0.000 0.305 422 G C -1.632 173.314 174.900 0.077 0.000 1.311 422 G CA -0.374 44.706 45.100 -0.033 0.000 0.813 422 G HN 0.940 nan 8.290 nan 0.000 0.480 423 F N -1.608 118.308 119.950 -0.057 0.000 2.685 423 F HA 0.848 5.369 4.527 -0.010 0.000 0.315 423 F C -1.221 174.578 175.800 -0.002 0.000 1.126 423 F CA -1.674 56.295 58.000 -0.050 0.000 0.950 423 F CB 1.375 40.330 39.000 -0.075 0.000 1.360 423 F HN 0.392 nan 8.300 nan 0.000 0.469 424 I N 2.547 123.224 120.570 0.179 0.000 2.354 424 I HA 0.246 4.403 4.170 -0.022 0.000 0.292 424 I C -0.521 175.762 176.117 0.276 0.000 0.989 424 I CA -0.491 60.882 61.300 0.122 0.000 1.188 424 I CB 1.040 39.087 38.000 0.080 0.000 1.342 424 I HN 0.788 nan 8.210 nan 0.000 0.457 425 D N 5.392 125.962 120.400 0.284 0.000 2.447 425 D HA 0.075 4.702 4.640 -0.022 0.000 0.265 425 D C 0.759 177.178 176.300 0.198 0.000 1.250 425 D CA -0.325 53.839 54.000 0.273 0.000 1.046 425 D CB 0.773 41.748 40.800 0.290 0.000 1.095 425 D HN 0.341 nan 8.370 nan 0.000 0.555 426 E N -0.598 119.690 120.200 0.146 0.000 2.333 426 E HA -0.159 4.178 4.350 -0.022 0.000 0.198 426 E C 0.748 177.443 176.600 0.158 0.000 1.007 426 E CA 0.888 57.359 56.400 0.118 0.000 0.845 426 E CB -0.065 29.680 29.700 0.076 0.000 0.766 426 E HN 0.614 nan 8.360 nan 0.000 0.507 427 E N -0.833 119.497 120.200 0.215 0.000 2.501 427 E HA 0.183 4.520 4.350 -0.022 0.000 0.201 427 E C 0.792 177.666 176.600 0.456 0.000 1.016 427 E CA 0.261 56.854 56.400 0.321 0.000 0.920 427 E CB 0.797 30.610 29.700 0.187 0.000 1.023 427 E HN 0.258 nan 8.360 nan 0.000 0.474 428 G N 1.308 110.295 108.800 0.311 0.000 2.157 428 G HA2 -0.270 3.677 3.960 -0.022 0.000 0.248 428 G HA3 -0.270 3.677 3.960 -0.022 0.000 0.248 428 G C -0.117 174.829 174.900 0.076 0.000 0.979 428 G CA -0.235 44.967 45.100 0.169 0.000 0.650 428 G HN 0.156 nan 8.290 nan 0.000 0.529 429 F N -0.248 119.722 119.950 0.032 0.000 2.385 429 F HA 0.670 5.183 4.527 -0.024 0.000 0.336 429 F C 0.626 176.377 175.800 -0.081 0.000 1.100 429 F CA -1.421 56.558 58.000 -0.035 0.000 1.116 429 F CB 1.344 40.305 39.000 -0.065 0.000 1.166 429 F HN 0.087 nan 8.300 nan 0.000 0.511 430 L N 4.597 125.762 121.223 -0.098 0.000 2.319 430 L HA 0.257 4.584 4.340 -0.022 0.000 0.280 430 L C -0.579 176.040 176.870 -0.419 0.000 1.099 430 L CA 0.058 54.745 54.840 -0.255 0.000 0.828 430 L CB -0.017 41.826 42.059 -0.360 0.000 1.150 430 L HN 0.459 nan 8.230 nan 0.000 0.442 431 H N 6.175 124.865 119.070 -0.633 0.000 2.673 431 H HA 0.168 4.714 4.556 -0.017 0.000 0.293 431 H C -1.107 173.865 175.328 -0.593 0.000 1.065 431 H CA -0.530 55.081 56.048 -0.728 0.000 1.236 431 H CB 0.848 29.754 29.762 -1.427 0.000 1.389 431 H HN 0.580 nan 8.280 nan 0.000 0.481 432 F N 3.577 123.220 119.950 -0.511 0.000 2.444 432 F HA 0.078 4.592 4.527 -0.021 0.000 0.360 432 F C 0.986 176.615 175.800 -0.285 0.000 1.106 432 F CA -0.082 57.637 58.000 -0.469 0.000 1.170 432 F CB 0.789 39.429 39.000 -0.599 0.000 1.113 432 F HN 0.500 nan 8.300 nan 0.000 0.521 433 Q N 2.322 121.658 119.800 -0.773 0.000 2.107 433 Q HA 0.130 4.457 4.340 -0.022 0.000 0.195 433 Q C -0.379 175.070 176.000 -0.919 0.000 0.964 433 Q CA 0.897 56.337 55.803 -0.605 0.000 0.833 433 Q CB 0.273 28.873 28.738 -0.229 0.000 0.910 433 Q HN 0.782 nan 8.270 nan 0.000 0.465 434 D N -2.004 117.719 120.400 -1.128 0.000 2.807 434 D HA 0.150 4.777 4.640 -0.022 0.000 0.279 434 D C -1.460 174.735 176.300 -0.176 0.000 1.247 434 D CA -0.544 53.041 54.000 -0.692 0.000 0.749 434 D CB 0.957 41.618 40.800 -0.231 0.000 1.264 434 D HN -0.114 nan 8.370 nan 0.000 0.421 435 R N 0.634 121.279 120.500 0.241 0.000 2.531 435 R HA 0.561 4.888 4.340 -0.022 0.000 0.273 435 R C 0.069 176.467 176.300 0.164 0.000 1.070 435 R CA -0.770 55.523 56.100 0.323 0.000 1.112 435 R CB 0.934 31.477 30.300 0.406 0.000 1.049 435 R HN 0.238 nan 8.270 nan 0.000 0.508 450 F N 1.389 121.373 119.950 0.057 0.000 2.293 450 F HA 0.015 4.528 4.527 -0.023 0.000 0.300 450 F C 2.038 177.871 175.800 0.056 0.000 1.086 450 F CA 1.115 59.149 58.000 0.057 0.000 1.375 450 F CB -0.186 38.846 39.000 0.052 0.000 1.045 450 F HN 0.078 nan 8.300 nan 0.000 0.516 451 E N 0.203 120.533 120.200 0.217 0.000 2.204 451 E HA -0.148 4.189 4.350 -0.022 0.000 0.194 451 E C 2.111 178.778 176.600 0.112 0.000 0.989 451 E CA 0.832 57.316 56.400 0.140 0.000 0.824 451 E CB -0.123 29.639 29.700 0.104 0.000 0.756 451 E HN 0.466 nan 8.360 nan 0.000 0.477 452 L N 0.334 121.614 121.223 0.095 0.000 2.168 452 L HA -0.052 4.275 4.340 -0.022 0.000 0.203 452 L C 2.158 179.087 176.870 0.098 0.000 1.078 452 L CA 0.675 55.568 54.840 0.090 0.000 0.780 452 L CB -0.179 41.919 42.059 0.064 0.000 0.939 452 L HN 0.032 nan 8.230 nan 0.000 0.451 453 E N 0.754 120.994 120.200 0.068 0.000 2.110 453 E HA -0.204 4.133 4.350 -0.022 0.000 0.193 453 E C 2.255 178.918 176.600 0.105 0.000 0.988 453 E CA 1.191 57.631 56.400 0.067 0.000 0.804 453 E CB -0.159 29.553 29.700 0.019 0.000 0.745 453 E HN 0.477 nan 8.360 nan 0.000 0.458 454 A N 1.504 124.403 122.820 0.130 0.000 1.873 454 A HA -0.154 4.153 4.320 -0.022 0.000 0.215 454 A C 2.215 179.884 177.584 0.142 0.000 1.186 454 A CA 1.097 53.215 52.037 0.134 0.000 0.616 454 A CB -0.600 18.483 19.000 0.139 0.000 0.823 454 A HN 0.235 nan 8.150 nan 0.000 0.442 455 L N -0.221 121.095 121.223 0.155 0.000 2.012 455 L HA 0.013 4.340 4.340 -0.022 0.000 0.210 455 L C 1.206 178.268 176.870 0.319 0.000 1.073 455 L CA 1.278 56.243 54.840 0.209 0.000 0.748 455 L CB -0.672 41.493 42.059 0.177 0.000 0.891 455 L HN 0.383 nan 8.230 nan 0.000 0.431 459 H N 1.988 120.889 119.070 -0.282 0.000 2.690 459 H HA 0.084 4.627 4.556 -0.021 0.000 0.289 459 H C 0.215 175.346 175.328 -0.328 0.000 1.089 459 H CA -0.334 55.310 56.048 -0.675 0.000 1.299 459 H CB 0.878 29.958 29.762 -1.136 0.000 1.405 459 H HN 0.199 nan 8.280 nan 0.000 0.463 460 E N 3.374 123.555 120.200 -0.032 0.000 2.385 460 E HA 0.027 4.364 4.350 -0.022 0.000 0.201 460 E C 0.613 177.110 176.600 -0.171 0.000 1.250 460 E CA 0.560 56.925 56.400 -0.058 0.000 1.104 460 E CB 0.337 30.052 29.700 0.025 0.000 1.174 460 E HN 0.536 nan 8.360 nan 0.000 0.461 461 A N -0.077 122.464 122.820 -0.466 0.000 2.340 461 A HA 0.272 4.579 4.320 -0.022 0.000 0.213 461 A C 0.718 178.107 177.584 -0.325 0.000 1.299 461 A CA -0.224 51.540 52.037 -0.456 0.000 0.994 461 A CB 0.604 19.059 19.000 -0.909 0.000 1.132 461 A HN 0.158 nan 8.150 nan 0.000 0.519 465 V N 1.200 121.136 119.914 0.036 0.000 2.971 465 V HA 0.972 5.079 4.120 -0.022 0.000 0.309 465 V C -1.628 174.497 176.094 0.051 0.000 1.130 465 V CA 0.013 62.344 62.300 0.052 0.000 0.964 465 V CB 1.750 33.602 31.823 0.049 0.000 1.029 465 V HN 0.949 nan 8.190 nan 0.000 0.427 466 A N 4.776 127.645 122.820 0.081 0.000 2.408 466 A HA 0.803 5.110 4.320 -0.022 0.000 0.295 466 A C -1.395 176.264 177.584 0.125 0.000 1.040 466 A CA -0.290 51.780 52.037 0.056 0.000 0.707 466 A CB 1.825 20.838 19.000 0.021 0.000 1.235 466 A HN 1.611 nan 8.150 nan 0.000 0.418 467 V N 4.314 124.255 119.914 0.046 0.000 2.581 467 V HA 0.805 4.912 4.120 -0.022 0.000 0.303 467 V C -0.712 175.420 176.094 0.063 0.000 1.041 467 V CA -0.623 61.724 62.300 0.079 0.000 0.907 467 V CB 1.274 33.110 31.823 0.021 0.000 0.994 467 V HN 0.747 nan 8.190 nan 0.000 0.442 468 I N 4.516 125.168 120.570 0.138 0.000 2.934 468 I HA 0.584 4.741 4.170 -0.022 0.000 0.306 468 I C 0.535 176.712 176.117 0.099 0.000 1.110 468 I CA -0.895 60.473 61.300 0.114 0.000 1.019 468 I CB 2.212 40.330 38.000 0.195 0.000 1.227 468 I HN 0.702 nan 8.210 nan 0.000 0.434 469 G N 2.697 111.540 108.800 0.073 0.000 2.339 469 G HA2 0.322 4.269 3.960 -0.022 0.000 0.287 469 G HA3 0.322 4.269 3.960 -0.022 0.000 0.287 469 G C -0.754 174.194 174.900 0.081 0.000 1.163 469 G CA -0.334 44.806 45.100 0.066 0.000 0.872 469 G HN 0.512 nan 8.290 nan 0.000 0.464 470 K N 3.000 123.449 120.400 0.083 0.000 2.159 470 K HA 0.394 4.701 4.320 -0.022 0.000 0.266 470 K C -2.055 174.588 176.600 0.071 0.000 0.975 470 K CA -1.399 54.942 56.287 0.091 0.000 0.865 470 K CB 1.226 33.794 32.500 0.112 0.000 1.087 470 K HN 0.239 nan 8.250 nan 0.000 0.446 471 P HA -0.008 nan 4.420 nan 0.000 0.266 471 P C -0.914 176.417 177.300 0.051 0.000 1.193 471 P CA -0.015 63.117 63.100 0.053 0.000 0.770 471 P CB 0.387 32.117 31.700 0.051 0.000 0.836 480 K N 1.552 122.003 120.400 0.085 0.000 2.270 480 K HA 0.796 5.103 4.320 -0.022 0.000 0.255 480 K C -0.965 175.664 176.600 0.047 0.000 0.936 480 K CA -0.489 55.835 56.287 0.062 0.000 0.809 480 K CB 1.838 34.358 32.500 0.034 0.000 1.131 480 K HN 0.601 nan 8.250 nan 0.000 0.427 481 A N 4.613 127.428 122.820 -0.009 0.000 2.287 481 A HA 0.516 4.823 4.320 -0.022 0.000 0.317 481 A C -1.259 176.287 177.584 -0.064 0.000 1.220 481 A CA -0.662 51.395 52.037 0.034 0.000 0.835 481 A CB 0.048 19.080 19.000 0.055 0.000 1.180 481 A HN 0.627 nan 8.150 nan 0.000 0.500 482 F N 2.479 122.434 119.950 0.009 0.000 2.424 482 F HA 0.492 5.006 4.527 -0.022 0.000 0.356 482 F C 0.372 176.170 175.800 -0.004 0.000 1.110 482 F CA 0.040 58.040 58.000 -0.001 0.000 1.161 482 F CB 0.947 39.943 39.000 -0.007 0.000 1.115 482 F HN 0.344 nan 8.300 nan 0.000 0.507 483 I N 3.722 124.353 120.570 0.101 0.000 2.509 483 I HA 0.374 4.531 4.170 -0.022 0.000 0.293 483 I C -1.055 175.085 176.117 0.039 0.000 1.020 483 I CA -1.079 60.254 61.300 0.054 0.000 1.088 483 I CB 2.222 40.225 38.000 0.006 0.000 1.267 483 I HN 0.084 nan 8.210 nan 0.000 0.430 484 V N 6.907 126.836 119.914 0.025 0.000 2.311 484 V HA 0.335 4.442 4.120 -0.022 0.000 0.275 484 V C 0.225 176.311 176.094 -0.014 0.000 1.022 484 V CA -0.498 61.809 62.300 0.012 0.000 0.830 484 V CB 0.985 32.818 31.823 0.015 0.000 1.012 484 V HN 0.466 nan 8.190 nan 0.000 0.452 485 L N 4.246 125.457 121.223 -0.019 0.000 2.417 485 L HA 0.364 4.691 4.340 -0.022 0.000 0.268 485 L C 0.849 177.712 176.870 -0.010 0.000 1.158 485 L CA -0.305 54.517 54.840 -0.029 0.000 0.819 485 L CB 0.545 42.592 42.059 -0.021 0.000 1.112 485 L HN 0.519 nan 8.230 nan 0.000 0.458 486 K N 2.835 123.239 120.400 0.007 0.000 2.380 486 K HA 0.016 4.323 4.320 -0.022 0.000 0.267 486 K C -1.536 175.037 176.600 -0.046 0.000 0.990 486 K CA -1.114 55.166 56.287 -0.012 0.000 0.946 486 K CB 0.622 33.126 32.500 0.006 0.000 0.937 486 K HN 0.285 nan 8.250 nan 0.000 0.491 487 P HA -0.218 nan 4.420 nan 0.000 0.215 487 P C 0.329 177.548 177.300 -0.135 0.000 1.157 487 P CA 1.455 64.507 63.100 -0.080 0.000 0.874 487 P CB 0.173 31.828 31.700 -0.076 0.000 0.790 488 E N -1.053 119.001 120.200 -0.243 0.000 2.095 488 E HA -0.240 4.097 4.350 -0.022 0.000 0.212 488 E C 1.169 177.499 176.600 -0.450 0.000 1.044 488 E CA 1.594 57.728 56.400 -0.443 0.000 0.857 488 E CB -0.941 28.287 29.700 -0.787 0.000 0.764 488 E HN 0.472 nan 8.360 nan 0.000 0.462 489 Y N 0.262 120.530 120.300 -0.054 0.000 2.537 489 Y HA 0.182 4.720 4.550 -0.021 0.000 0.303 489 Y C 0.174 176.040 175.900 -0.057 0.000 1.176 489 Y CA -0.604 57.460 58.100 -0.060 0.000 1.273 489 Y CB 0.146 38.551 38.460 -0.093 0.000 1.110 489 Y HN -0.256 nan 8.280 nan 0.000 0.518 490 R N 0.970 121.488 120.500 0.030 0.000 2.399 490 R HA 0.171 4.498 4.340 -0.022 0.000 0.324 490 R C 1.047 177.359 176.300 0.019 0.000 1.030 490 R CA 0.935 57.044 56.100 0.015 0.000 0.984 490 R CB -0.068 30.226 30.300 -0.011 0.000 0.961 490 R HN 0.663 nan 8.270 nan 0.000 0.433 491 G N 2.888 111.700 108.800 0.021 0.000 2.194 491 G HA2 -0.312 3.634 3.960 -0.022 0.000 0.236 491 G HA3 -0.312 3.634 3.960 -0.022 0.000 0.236 491 G C 0.702 175.618 174.900 0.027 0.000 0.987 491 G CA -0.000 45.110 45.100 0.017 0.000 0.635 491 G HN 0.568 nan 8.290 nan 0.000 0.520 492 K N 0.016 120.445 120.400 0.048 0.000 2.374 492 K HA 0.463 4.770 4.320 -0.022 0.000 0.196 492 K C 0.519 177.139 176.600 0.033 0.000 1.023 492 K CA 0.841 57.161 56.287 0.055 0.000 1.103 492 K CB 1.222 33.785 32.500 0.105 0.000 0.848 492 K HN 0.833 nan 8.250 nan 0.000 0.528 493 V N -0.440 119.484 119.914 0.017 0.000 2.686 493 V HA 0.364 4.470 4.120 -0.022 0.000 0.306 493 V C -1.079 175.018 176.094 0.005 0.000 1.065 493 V CA -1.242 61.057 62.300 -0.001 0.000 0.894 493 V CB 1.671 33.466 31.823 -0.048 0.000 1.004 493 V HN 0.087 nan 8.190 nan 0.000 0.424 494 D N 2.627 123.037 120.400 0.017 0.000 2.567 494 D HA 0.385 5.012 4.640 -0.022 0.000 0.275 494 D C 0.792 177.108 176.300 0.027 0.000 1.195 494 D CA -0.200 53.811 54.000 0.017 0.000 1.087 494 D CB 0.764 41.576 40.800 0.021 0.000 1.165 494 D HN 0.542 nan 8.370 nan 0.000 0.609 495 E N -0.822 119.395 120.200 0.029 0.000 2.112 495 E HA -0.104 4.232 4.350 -0.022 0.000 0.190 495 E C 1.631 178.276 176.600 0.075 0.000 0.979 495 E CA 0.618 57.047 56.400 0.047 0.000 0.814 495 E CB 0.014 29.741 29.700 0.044 0.000 0.762 495 E HN 0.413 nan 8.360 nan 0.000 0.460 496 E N 1.303 121.545 120.200 0.070 0.000 2.150 496 E HA -0.160 4.176 4.350 -0.022 0.000 0.193 496 E C 1.584 178.232 176.600 0.079 0.000 0.985 496 E CA 0.769 57.212 56.400 0.072 0.000 0.814 496 E CB -0.172 29.562 29.700 0.057 0.000 0.752 496 E HN 0.276 nan 8.360 nan 0.000 0.466 497 D N 0.796 121.244 120.400 0.078 0.000 2.092 497 D HA -0.146 4.481 4.640 -0.022 0.000 0.193 497 D C 2.018 178.404 176.300 0.143 0.000 0.994 497 D CA 0.701 54.760 54.000 0.099 0.000 0.828 497 D CB -0.127 40.725 40.800 0.086 0.000 0.963 497 D HN 0.129 nan 8.370 nan 0.000 0.450 498 I N 1.242 121.894 120.570 0.136 0.000 2.099 498 I HA -0.221 3.936 4.170 -0.022 0.000 0.239 498 I C 2.700 178.932 176.117 0.191 0.000 1.066 498 I CA 0.816 62.215 61.300 0.166 0.000 1.324 498 I CB -1.141 36.930 38.000 0.119 0.000 1.037 498 I HN 0.036 nan 8.210 nan 0.000 0.401 499 I N 0.667 121.317 120.570 0.133 0.000 2.151 499 I HA -0.334 3.823 4.170 -0.022 0.000 0.243 499 I C 2.615 178.788 176.117 0.093 0.000 1.080 499 I CA 1.780 63.142 61.300 0.103 0.000 1.339 499 I CB -0.434 37.610 38.000 0.073 0.000 1.039 499 I HN 0.242 nan 8.210 nan 0.000 0.409 500 E N 0.502 120.757 120.200 0.092 0.000 2.077 500 E HA -0.280 4.057 4.350 -0.022 0.000 0.193 500 E C 1.912 178.548 176.600 0.060 0.000 0.989 500 E CA 1.522 57.958 56.400 0.059 0.000 0.800 500 E CB -0.508 29.226 29.700 0.057 0.000 0.746 500 E HN 0.479 nan 8.360 nan 0.000 0.452 501 W N 0.744 121.999 121.300 -0.076 0.000 2.333 501 W HA -0.230 4.420 4.660 -0.017 0.000 0.316 501 W C 2.284 178.743 176.519 -0.101 0.000 1.215 501 W CA 3.058 60.323 57.345 -0.134 0.000 1.278 501 W CB -0.538 28.766 29.460 -0.260 0.000 1.154 501 W HN 0.101 nan 8.180 nan 0.000 0.486 502 V N -0.186 119.850 119.914 0.204 0.000 2.515 502 V HA -0.175 3.932 4.120 -0.022 0.000 0.250 502 V C 2.314 178.366 176.094 -0.070 0.000 1.058 502 V CA 2.169 64.511 62.300 0.070 0.000 1.064 502 V CB -1.160 30.776 31.823 0.189 0.000 0.675 502 V HN 0.346 nan 8.190 nan 0.000 0.461 503 R N 0.708 121.184 120.500 -0.041 0.000 2.152 503 R HA -0.147 4.180 4.340 -0.022 0.000 0.232 503 R C 2.055 178.288 176.300 -0.111 0.000 1.117 503 R CA 1.987 58.051 56.100 -0.059 0.000 0.981 503 R CB -0.234 30.045 30.300 -0.034 0.000 0.870 503 R HN 0.711 nan 8.270 nan 0.000 0.451 504 E N -0.596 119.497 120.200 -0.179 0.000 2.489 504 E HA -0.029 4.308 4.350 -0.022 0.000 0.193 504 E C 0.835 177.272 176.600 -0.271 0.000 1.057 504 E CA 0.279 56.549 56.400 -0.216 0.000 0.866 504 E CB 0.452 29.996 29.700 -0.259 0.000 0.916 504 E HN 0.301 nan 8.360 nan 0.000 0.500 505 R N -0.561 119.764 120.500 -0.291 0.000 2.541 505 R HA 0.276 4.603 4.340 -0.022 0.000 0.332 505 R C -0.279 175.922 176.300 -0.166 0.000 0.951 505 R CA -0.143 55.786 56.100 -0.286 0.000 1.136 505 R CB 1.039 31.043 30.300 -0.493 0.000 1.449 505 R HN -0.043 nan 8.270 nan 0.000 0.531 506 I N -0.211 120.289 120.570 -0.118 0.000 3.191 506 I HA 0.405 4.562 4.170 -0.022 0.000 0.313 506 I C -0.700 175.387 176.117 -0.050 0.000 1.193 506 I CA -0.841 60.421 61.300 -0.063 0.000 0.968 506 I CB 2.213 40.196 38.000 -0.029 0.000 1.262 506 I HN 0.080 nan 8.210 nan 0.000 0.456 514 E N 3.375 123.575 120.200 0.001 0.000 2.708 514 E HA -0.044 4.293 4.350 -0.022 0.000 0.260 514 E C -0.448 176.155 176.600 0.005 0.000 0.937 514 E CA 0.189 56.589 56.400 -0.000 0.000 0.953 514 E CB 0.660 30.350 29.700 -0.017 0.000 0.915 514 E HN -0.072 nan 8.360 nan 0.000 0.487 515 V N 5.934 125.864 119.914 0.025 0.000 2.529 515 V HA -0.053 4.054 4.120 -0.022 0.000 0.292 515 V C 1.242 177.335 176.094 -0.001 0.000 1.028 515 V CA 0.203 62.522 62.300 0.032 0.000 1.074 515 V CB 1.080 32.942 31.823 0.065 0.000 0.958 515 V HN 0.770 nan 8.190 nan 0.000 0.481 516 E N 3.687 123.867 120.200 -0.033 0.000 2.170 516 E HA 0.157 4.494 4.350 -0.022 0.000 0.191 516 E C 0.025 176.497 176.600 -0.212 0.000 0.981 516 E CA 0.874 57.178 56.400 -0.160 0.000 0.830 516 E CB 0.429 30.008 29.700 -0.202 0.000 0.775 516 E HN 0.642 nan 8.360 nan 0.000 0.470 517 F N -0.275 119.658 119.950 -0.028 0.000 2.608 517 F HA 0.327 4.841 4.527 -0.021 0.000 0.309 517 F C -0.606 175.139 175.800 -0.092 0.000 1.103 517 F CA -1.055 56.912 58.000 -0.056 0.000 0.954 517 F CB 2.234 41.194 39.000 -0.067 0.000 1.267 517 F HN -0.390 nan 8.300 nan 0.000 0.444 518 V N 1.995 121.993 119.914 0.141 0.000 2.914 518 V HA 0.543 4.649 4.120 -0.022 0.000 0.314 518 V C -1.145 174.848 176.094 -0.168 0.000 1.084 518 V CA -0.687 61.592 62.300 -0.035 0.000 0.963 518 V CB 2.224 34.060 31.823 0.022 0.000 1.025 518 V HN 0.750 nan 8.190 nan 0.000 0.432 519 E N 1.608 121.665 120.200 -0.238 0.000 2.307 519 E HA 0.429 4.766 4.350 -0.022 0.000 0.280 519 E C -1.470 175.047 176.600 -0.139 0.000 0.900 519 E CA -0.597 55.653 56.400 -0.250 0.000 0.790 519 E CB 1.872 31.313 29.700 -0.431 0.000 1.261 519 E HN 0.693 nan 8.360 nan 0.000 0.405 520 E N 3.092 123.251 120.200 -0.069 0.000 2.289 520 E HA 0.399 4.736 4.350 -0.022 0.000 0.278 520 E C -0.880 175.731 176.600 0.018 0.000 1.032 520 E CA 0.060 56.450 56.400 -0.017 0.000 0.854 520 E CB 0.953 30.641 29.700 -0.019 0.000 1.046 520 E HN 0.379 nan 8.360 nan 0.000 0.409 521 L N 5.420 126.677 121.223 0.056 0.000 2.617 521 L HA 0.342 4.669 4.340 -0.022 0.000 0.259 521 L C -2.284 174.617 176.870 0.053 0.000 0.995 521 L CA -1.696 53.188 54.840 0.074 0.000 0.899 521 L CB 1.553 43.704 42.059 0.154 0.000 1.181 521 L HN 0.442 nan 8.230 nan 0.000 0.437 522 P HA 0.000 nan 4.420 nan 0.000 0.216 522 P CA 0.000 63.109 63.100 0.015 0.000 0.800 522 P CB 0.000 31.703 31.700 0.005 0.000 0.726