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 1fec_1_B DATA FIRST_RESID 2 DATA SEQUENCE RAYDLVVIGA GSGGLEAGWN AASLHKKRVA VIDLQKHHGP PHYAALGGTC DATA SEQUENCE VNVGCVPKKL MVTGANYMDT IRESAGFGWE LDRESVRPNW KALIAAKNKA DATA SEQUENCE VSGINDSYEG MFADTEGLTF HQGFGALQDN HTVLVRESAD PNSAVLETLD DATA SEQUENCE TEYILLATGS WPQHLGIEGD DLCITSNEAF YLDEAPKRAL CVGGGYISIE DATA SEQUENCE FAGIFNAYKA RGGQVDLAYR GDMILRGFDS ELRKQLTEQL RANGINVRTH DATA SEQUENCE ENPAKVTKNA DGTRHVVFES GAEADYDVVM LAIGRVPRSQ TLQLEKAGVE DATA SEQUENCE VAKNGAIKVD AYSKTNVDNI YAIGDVTDRV MLTPVAINEG AAFVDTVFAN DATA SEQUENCE KPRATDHTKV ACAVFSIPPM GVCGYVEEDA AKKYDQVAVY ESSFTPLMHN DATA SEQUENCE ISGSTYKKFM VRIVTNHADG EVLGVHMLGD SSPEIIQSVA ICLKMGAKIS DATA SEQUENCE DFYNTIGVHP TSAEELCSMR TPAYFYEKGK RVEKI 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 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.278 176.300 -0.037 0.000 0.893 2 R CA 0.000 56.090 56.100 -0.016 0.000 0.921 2 R CB 0.000 30.313 30.300 0.021 0.000 0.687 3 A N 0.706 123.483 122.820 -0.072 0.000 1.940 3 A HA -0.064 4.255 4.320 -0.001 0.000 0.219 3 A C 0.034 177.340 177.584 -0.463 0.000 1.176 3 A CA 1.542 53.409 52.037 -0.282 0.000 0.631 3 A CB -0.251 18.547 19.000 -0.337 0.000 0.814 3 A HN 0.420 nan 8.150 nan 0.000 0.446 4 Y N -1.553 118.773 120.300 0.043 0.000 2.485 4 Y HA 0.340 4.889 4.550 -0.002 0.000 0.345 4 Y C 0.631 176.590 175.900 0.097 0.000 0.998 4 Y CA -1.100 57.034 58.100 0.056 0.000 1.059 4 Y CB 1.381 39.870 38.460 0.047 0.000 1.234 4 Y HN 0.096 nan 8.280 nan 0.000 0.461 5 D N 0.962 121.512 120.400 0.249 0.000 2.183 5 D HA -0.020 4.619 4.640 -0.001 0.000 0.203 5 D C -0.283 176.257 176.300 0.401 0.000 0.969 5 D CA 1.515 55.672 54.000 0.261 0.000 0.842 5 D CB 0.562 41.404 40.800 0.070 0.000 0.957 5 D HN 0.258 nan 8.370 nan 0.000 0.484 6 L N -0.084 121.322 121.223 0.306 0.000 2.505 6 L HA 0.342 4.681 4.340 -0.001 0.000 0.259 6 L C -1.783 175.183 176.870 0.160 0.000 0.952 6 L CA -0.660 54.372 54.840 0.320 0.000 0.840 6 L CB 2.544 44.801 42.059 0.330 0.000 1.358 6 L HN -0.356 nan 8.230 nan 0.000 0.409 7 V N 4.596 124.584 119.914 0.123 0.000 2.483 7 V HA 0.569 4.688 4.120 -0.001 0.000 0.297 7 V C -0.765 175.346 176.094 0.027 0.000 1.027 7 V CA -0.650 61.636 62.300 -0.024 0.000 0.855 7 V CB 2.005 33.769 31.823 -0.099 0.000 0.995 7 V HN 0.526 nan 8.190 nan 0.000 0.424 8 V N 6.290 126.211 119.914 0.012 0.000 2.370 8 V HA 0.483 4.603 4.120 -0.001 0.000 0.279 8 V C 0.026 176.111 176.094 -0.013 0.000 1.029 8 V CA -0.442 61.870 62.300 0.021 0.000 0.870 8 V CB 1.653 33.512 31.823 0.060 0.000 0.984 8 V HN 0.665 nan 8.190 nan 0.000 0.451 9 I N 4.679 125.236 120.570 -0.020 0.000 2.291 9 I HA 0.654 4.823 4.170 -0.001 0.000 0.290 9 I C 0.768 176.875 176.117 -0.017 0.000 1.050 9 I CA 0.036 61.315 61.300 -0.035 0.000 1.245 9 I CB 0.988 38.968 38.000 -0.033 0.000 1.405 9 I HN 0.912 nan 8.210 nan 0.000 0.478 10 G N 4.656 113.447 108.800 -0.015 0.000 3.373 10 G HA2 0.096 4.056 3.960 -0.001 0.000 0.685 10 G HA3 0.096 4.056 3.960 -0.001 0.000 0.685 10 G C -0.337 174.589 174.900 0.044 0.000 1.166 10 G CA -0.388 44.718 45.100 0.010 0.000 1.063 10 G HN 0.894 nan 8.290 nan 0.000 0.481 11 A N 1.795 124.658 122.820 0.071 0.000 3.282 11 A HA 0.786 5.105 4.320 -0.001 0.000 0.287 11 A C 1.333 178.938 177.584 0.035 0.000 1.366 11 A CA 1.077 53.171 52.037 0.095 0.000 1.069 11 A CB -0.208 18.912 19.000 0.199 0.000 1.109 11 A HN 1.958 nan 8.150 nan 0.000 0.638 12 G N -0.532 108.293 108.800 0.041 0.000 2.773 12 G HA2 0.370 4.330 3.960 -0.001 0.000 0.186 12 G HA3 0.370 4.330 3.960 -0.001 0.000 0.186 12 G C 1.153 176.075 174.900 0.037 0.000 1.411 12 G CA 0.574 45.697 45.100 0.038 0.000 1.054 12 G HN 0.272 nan 8.290 nan 0.000 0.579 13 S N -0.156 115.575 115.700 0.052 0.000 2.359 13 S HA -0.145 4.324 4.470 -0.001 0.000 0.222 13 S C 2.410 177.043 174.600 0.055 0.000 1.038 13 S CA 1.919 60.150 58.200 0.052 0.000 1.051 13 S CB -0.773 62.463 63.200 0.061 0.000 0.944 13 S HN 0.755 nan 8.310 nan 0.000 0.433 14 G N 0.663 109.499 108.800 0.061 0.000 2.395 14 G HA2 0.093 4.052 3.960 -0.001 0.000 0.214 14 G HA3 0.093 4.052 3.960 -0.001 0.000 0.214 14 G C 1.457 176.400 174.900 0.072 0.000 1.177 14 G CA 0.775 45.915 45.100 0.067 0.000 0.794 14 G HN 0.565 nan 8.290 nan 0.000 0.532 15 G N 0.845 109.681 108.800 0.059 0.000 2.418 15 G HA2 -0.154 3.805 3.960 -0.001 0.000 0.217 15 G HA3 -0.154 3.805 3.960 -0.001 0.000 0.217 15 G C 1.743 176.701 174.900 0.097 0.000 1.158 15 G CA 1.011 46.151 45.100 0.066 0.000 0.771 15 G HN 0.361 nan 8.290 nan 0.000 0.545 16 L N 0.579 121.849 121.223 0.078 0.000 2.141 16 L HA 0.087 4.426 4.340 -0.001 0.000 0.209 16 L C 2.618 179.553 176.870 0.108 0.000 1.094 16 L CA 2.192 57.077 54.840 0.074 0.000 0.763 16 L CB -0.344 41.708 42.059 -0.013 0.000 0.908 16 L HN 0.351 nan 8.230 nan 0.000 0.437 17 E N -0.207 120.054 120.200 0.102 0.000 2.047 17 E HA -0.162 4.188 4.350 -0.001 0.000 0.191 17 E C 2.108 178.832 176.600 0.206 0.000 0.987 17 E CA 1.590 58.070 56.400 0.134 0.000 0.799 17 E CB -0.368 29.391 29.700 0.098 0.000 0.752 17 E HN 0.446 nan 8.360 nan 0.000 0.449 18 A N 0.502 123.441 122.820 0.198 0.000 1.858 18 A HA -0.041 4.279 4.320 -0.001 0.000 0.216 18 A C 2.528 180.251 177.584 0.232 0.000 1.190 18 A CA 2.004 54.199 52.037 0.263 0.000 0.617 18 A CB -1.582 17.607 19.000 0.316 0.000 0.827 18 A HN 0.436 nan 8.150 nan 0.000 0.443 19 G N -1.663 107.254 108.800 0.195 0.000 2.491 19 G HA2 -0.334 3.626 3.960 -0.001 0.000 0.218 19 G HA3 -0.334 3.626 3.960 -0.001 0.000 0.218 19 G C 1.456 176.412 174.900 0.094 0.000 1.180 19 G CA 1.172 46.359 45.100 0.145 0.000 0.774 19 G HN 0.699 nan 8.290 nan 0.000 0.562 20 W N 1.810 123.078 121.300 -0.052 0.000 2.363 20 W HA -0.071 4.587 4.660 -0.003 0.000 0.296 20 W C 2.354 178.828 176.519 -0.075 0.000 1.212 20 W CA 1.339 58.622 57.345 -0.103 0.000 1.260 20 W CB -0.022 29.361 29.460 -0.129 0.000 1.131 20 W HN 0.142 nan 8.180 nan 0.000 0.530 21 N N 0.427 119.229 118.700 0.171 0.000 2.084 21 N HA -0.158 4.582 4.740 -0.001 0.000 0.190 21 N C 1.842 177.237 175.510 -0.191 0.000 1.030 21 N CA 2.291 55.343 53.050 0.004 0.000 0.849 21 N CB -1.209 37.360 38.487 0.137 0.000 1.012 21 N HN 0.225 nan 8.380 nan 0.000 0.423 22 A N 0.824 123.585 122.820 -0.099 0.000 1.845 22 A HA -0.018 4.302 4.320 -0.001 0.000 0.215 22 A C 2.332 179.757 177.584 -0.266 0.000 1.195 22 A CA 2.283 54.212 52.037 -0.182 0.000 0.616 22 A CB -1.200 17.647 19.000 -0.256 0.000 0.832 22 A HN 0.321 nan 8.150 nan 0.000 0.443 23 A N -1.004 121.648 122.820 -0.280 0.000 1.877 23 A HA -0.095 4.224 4.320 -0.001 0.000 0.216 23 A C 2.540 179.885 177.584 -0.399 0.000 1.186 23 A CA 2.430 54.295 52.037 -0.286 0.000 0.620 23 A CB -1.036 17.823 19.000 -0.236 0.000 0.822 23 A HN 0.639 nan 8.150 nan 0.000 0.443 24 S N -0.394 114.893 115.700 -0.688 0.000 2.329 24 S HA -0.029 4.441 4.470 -0.001 0.000 0.215 24 S C 1.814 176.054 174.600 -0.599 0.000 1.031 24 S CA 1.400 59.078 58.200 -0.869 0.000 0.985 24 S CB -0.498 61.516 63.200 -1.977 0.000 0.917 24 S HN 0.432 nan 8.310 nan 0.000 0.441 25 L N 0.081 120.933 121.223 -0.618 0.000 2.478 25 L HA 0.165 4.504 4.340 -0.001 0.000 0.223 25 L C 1.144 177.667 176.870 -0.579 0.000 1.140 25 L CA 0.620 55.132 54.840 -0.547 0.000 0.842 25 L CB -0.272 41.425 42.059 -0.604 0.000 0.953 25 L HN 0.431 nan 8.230 nan 0.000 0.452 26 H N -0.882 118.058 119.070 -0.217 0.000 2.885 26 H HA 0.170 4.726 4.556 0.000 0.000 0.254 26 H C 0.107 175.323 175.328 -0.188 0.000 1.185 26 H CA -0.520 55.423 56.048 -0.175 0.000 1.029 26 H CB 0.591 30.252 29.762 -0.168 0.000 1.743 26 H HN -0.067 nan 8.280 nan 0.000 0.632 27 K N 0.908 121.250 120.400 -0.097 0.000 2.975 27 K HA -0.196 4.124 4.320 -0.001 0.000 0.257 27 K C -0.015 176.518 176.600 -0.111 0.000 1.005 27 K CA 0.502 56.728 56.287 -0.102 0.000 0.738 27 K CB -0.846 31.617 32.500 -0.061 0.000 1.236 27 K HN 0.170 nan 8.250 nan 0.000 0.483 28 K N 0.547 120.841 120.400 -0.177 0.000 2.087 28 K HA 0.286 4.606 4.320 -0.001 0.000 0.255 28 K C 0.153 176.683 176.600 -0.117 0.000 0.988 28 K CA -0.733 55.427 56.287 -0.212 0.000 0.915 28 K CB 1.083 33.284 32.500 -0.498 0.000 1.043 28 K HN 0.167 nan 8.250 nan 0.000 0.457 29 R N 1.549 122.029 120.500 -0.033 0.000 2.198 29 R HA 0.277 4.617 4.340 -0.001 0.000 0.339 29 R C -0.948 175.464 176.300 0.187 0.000 1.020 29 R CA -0.354 55.796 56.100 0.083 0.000 0.864 29 R CB 0.355 30.704 30.300 0.083 0.000 1.105 29 R HN 0.259 nan 8.270 nan 0.000 0.463 30 V N 3.098 123.107 119.914 0.157 0.000 2.513 30 V HA 0.636 4.756 4.120 -0.001 0.000 0.299 30 V C -0.155 176.008 176.094 0.116 0.000 1.035 30 V CA -1.039 61.337 62.300 0.127 0.000 0.889 30 V CB 1.684 33.545 31.823 0.063 0.000 0.988 30 V HN 0.859 nan 8.190 nan 0.000 0.440 31 A N 4.015 126.782 122.820 -0.089 0.000 2.287 31 A HA 0.820 5.140 4.320 -0.001 0.000 0.317 31 A C -0.427 177.140 177.584 -0.029 0.000 1.220 31 A CA -0.561 51.361 52.037 -0.191 0.000 0.835 31 A CB 1.278 19.702 19.000 -0.960 0.000 1.180 31 A HN 1.427 nan 8.150 nan 0.000 0.500 32 V N 1.189 121.200 119.914 0.162 0.000 2.513 32 V HA 0.836 4.956 4.120 -0.001 0.000 0.299 32 V C -0.529 175.557 176.094 -0.013 0.000 1.035 32 V CA -0.701 61.677 62.300 0.131 0.000 0.889 32 V CB 1.021 33.016 31.823 0.285 0.000 0.988 32 V HN 0.630 nan 8.190 nan 0.000 0.440 33 I N 3.971 124.483 120.570 -0.096 0.000 2.474 33 I HA 0.678 4.847 4.170 -0.001 0.000 0.294 33 I C -0.435 175.590 176.117 -0.153 0.000 1.005 33 I CA -0.097 61.053 61.300 -0.249 0.000 1.113 33 I CB 1.901 39.781 38.000 -0.200 0.000 1.289 33 I HN 0.744 nan 8.210 nan 0.000 0.436 34 D N 3.480 123.753 120.400 -0.211 0.000 2.596 34 D HA 0.404 5.043 4.640 -0.001 0.000 0.262 34 D C 0.334 176.545 176.300 -0.148 0.000 1.210 34 D CA -0.486 53.489 54.000 -0.041 0.000 0.873 34 D CB 2.375 43.319 40.800 0.240 0.000 1.408 34 D HN 0.322 nan 8.370 nan 0.000 0.441 35 L N 0.047 121.130 121.223 -0.234 0.000 2.209 35 L HA 0.126 4.466 4.340 -0.001 0.000 0.207 35 L C 0.969 177.807 176.870 -0.052 0.000 1.094 35 L CA 0.778 55.372 54.840 -0.409 0.000 0.790 35 L CB 0.008 41.549 42.059 -0.863 0.000 0.932 35 L HN 0.197 nan 8.230 nan 0.000 0.447 36 Q N -1.571 118.284 119.800 0.092 0.000 2.565 36 Q HA 0.295 4.635 4.340 -0.001 0.000 0.294 36 Q C -0.319 175.716 176.000 0.059 0.000 1.005 36 Q CA -0.577 55.305 55.803 0.131 0.000 0.771 36 Q CB 2.441 31.262 28.738 0.139 0.000 1.486 36 Q HN -0.095 nan 8.270 nan 0.000 0.422 37 K N -0.369 120.018 120.400 -0.021 0.000 2.367 37 K HA 0.183 4.503 4.320 -0.001 0.000 0.195 37 K C -0.338 176.027 176.600 -0.392 0.000 1.060 37 K CA 0.358 56.485 56.287 -0.267 0.000 1.022 37 K CB 0.664 32.983 32.500 -0.303 0.000 0.894 37 K HN 0.425 nan 8.250 nan 0.000 0.540 38 H N -0.497 118.568 119.070 -0.008 0.000 2.797 38 H HA 0.166 4.721 4.556 -0.002 0.000 0.372 38 H C -0.528 174.812 175.328 0.020 0.000 1.168 38 H CA -0.979 55.074 56.048 0.009 0.000 1.163 38 H CB 0.993 30.713 29.762 -0.069 0.000 1.778 38 H HN 0.110 nan 8.280 nan 0.000 0.551 39 H N 0.130 119.298 119.070 0.163 0.000 2.757 39 H HA 0.475 5.030 4.556 -0.002 0.000 0.370 39 H C 0.765 176.135 175.328 0.071 0.000 1.172 39 H CA 0.086 56.221 56.048 0.144 0.000 1.426 39 H CB 0.336 30.209 29.762 0.185 0.000 1.438 39 H HN 0.969 nan 8.280 nan 0.000 0.612 40 G N 0.981 109.842 108.800 0.101 0.000 2.592 40 G HA2 -0.129 3.831 3.960 -0.001 0.000 0.684 40 G HA3 -0.129 3.831 3.960 -0.001 0.000 0.684 40 G C -2.940 171.537 174.900 -0.705 0.000 1.291 40 G CA -0.825 44.002 45.100 -0.455 0.000 0.891 40 G HN 0.788 nan 8.290 nan 0.000 0.544 41 P HA 0.189 nan 4.420 nan 0.000 0.267 41 P C -1.513 175.444 177.300 -0.573 0.000 1.200 41 P CA -0.476 62.008 63.100 -1.026 0.000 0.772 41 P CB 0.608 31.915 31.700 -0.655 0.000 0.855 42 P HA 0.028 nan 4.420 nan 0.000 0.238 42 P C 0.662 177.652 177.300 -0.517 0.000 1.183 42 P CA 1.192 63.961 63.100 -0.553 0.000 0.813 42 P CB 0.253 31.668 31.700 -0.475 0.000 0.944 43 H N -2.735 116.248 119.070 -0.145 0.000 2.525 43 H HA 0.054 4.609 4.556 -0.001 0.000 0.275 43 H C 0.515 176.053 175.328 0.351 0.000 0.984 43 H CA 0.554 56.670 56.048 0.112 0.000 1.264 43 H CB -0.085 29.710 29.762 0.055 0.000 1.432 43 H HN -0.073 nan 8.280 nan 0.000 0.549 44 Y N -1.151 119.308 120.300 0.266 0.000 2.762 44 Y HA -0.403 4.147 4.550 -0.001 0.000 0.475 44 Y C 1.437 177.490 175.900 0.256 0.000 1.163 44 Y CA 0.229 58.482 58.100 0.255 0.000 2.761 44 Y CB -1.749 36.890 38.460 0.298 0.000 1.095 44 Y HN 0.307 nan 8.280 nan 0.000 0.592 45 A N 1.728 124.829 122.820 0.468 0.000 2.346 45 A HA 0.752 5.071 4.320 -0.001 0.000 0.252 45 A C 0.525 178.249 177.584 0.233 0.000 1.089 45 A CA 0.854 53.078 52.037 0.310 0.000 0.797 45 A CB 0.373 19.567 19.000 0.322 0.000 1.047 45 A HN 1.560 nan 8.150 nan 0.000 0.494 46 A N -0.486 122.425 122.820 0.153 0.000 2.483 46 A HA 0.543 4.862 4.320 -0.001 0.000 0.306 46 A C -0.794 176.810 177.584 0.035 0.000 1.137 46 A CA -0.515 51.579 52.037 0.095 0.000 0.626 46 A CB -0.274 18.780 19.000 0.091 0.000 1.352 46 A HN 2.004 nan 8.150 nan 0.000 0.508 47 L N 1.016 122.208 121.223 -0.050 0.000 2.640 47 L HA 0.396 4.735 4.340 -0.001 0.000 0.280 47 L C 1.312 178.052 176.870 -0.217 0.000 1.229 47 L CA 2.891 57.610 54.840 -0.203 0.000 0.919 47 L CB -0.138 41.623 42.059 -0.497 0.000 1.168 47 L HN 2.257 nan 8.230 nan 0.000 0.496 48 G N 1.897 110.522 108.800 -0.292 0.000 2.339 48 G HA2 0.203 4.163 3.960 -0.001 0.000 0.209 48 G HA3 0.203 4.163 3.960 -0.001 0.000 0.209 48 G C 1.051 175.951 174.900 0.000 0.000 1.015 48 G CA 0.117 45.115 45.100 -0.169 0.000 0.635 48 G HN 2.175 nan 8.290 nan 0.000 0.499 49 G N -1.826 106.992 108.800 0.030 0.000 2.483 49 G HA2 0.275 4.235 3.960 -0.001 0.000 0.521 49 G HA3 0.275 4.235 3.960 -0.001 0.000 0.521 49 G C 0.557 175.516 174.900 0.099 0.000 1.278 49 G CA 0.681 45.823 45.100 0.070 0.000 0.965 49 G HN 1.151 nan 8.290 nan 0.000 0.504 50 T N -0.032 114.590 114.554 0.113 0.000 2.812 50 T HA -0.127 4.223 4.350 -0.001 0.000 0.264 50 T C 2.665 177.408 174.700 0.072 0.000 1.042 50 T CA 2.979 65.151 62.100 0.120 0.000 1.140 50 T CB -0.695 68.261 68.868 0.147 0.000 0.870 50 T HN 1.541 nan 8.240 nan 0.000 0.445 51 C N 1.519 120.863 119.300 0.073 0.000 2.413 51 C HA -0.038 4.422 4.460 -0.001 0.000 0.276 51 C C 2.605 177.598 174.990 0.005 0.000 1.236 51 C CA 0.393 59.442 59.018 0.051 0.000 1.735 51 C CB -1.357 26.421 27.740 0.063 0.000 2.031 51 C HN 0.323 nan 8.230 nan 0.000 0.474 52 V N 2.297 122.225 119.914 0.024 0.000 2.358 52 V HA -0.135 3.985 4.120 -0.001 0.000 0.246 52 V C 2.547 178.616 176.094 -0.042 0.000 1.047 52 V CA 2.441 64.747 62.300 0.011 0.000 1.035 52 V CB -0.713 31.168 31.823 0.096 0.000 0.658 52 V HN 0.634 nan 8.190 nan 0.000 0.452 53 N N 0.220 118.913 118.700 -0.012 0.000 2.349 53 N HA 0.004 4.743 4.740 -0.001 0.000 0.180 53 N C 0.902 176.311 175.510 -0.168 0.000 1.024 53 N CA 1.743 54.785 53.050 -0.015 0.000 0.869 53 N CB 0.793 39.363 38.487 0.139 0.000 1.022 53 N HN 0.523 nan 8.380 nan 0.000 0.433 54 V N -3.006 116.781 119.914 -0.213 0.000 3.342 54 V HA 0.680 4.799 4.120 -0.001 0.000 0.494 54 V C 0.208 176.131 176.094 -0.285 0.000 1.598 54 V CA -0.416 61.562 62.300 -0.535 0.000 1.948 54 V CB 0.566 32.366 31.823 -0.038 0.000 1.274 54 V HN 0.169 nan 8.190 nan 0.000 0.650 55 G N -0.109 108.569 108.800 -0.204 0.000 3.265 55 G HA2 0.303 4.262 3.960 -0.001 0.000 0.171 55 G HA3 0.303 4.262 3.960 -0.001 0.000 0.171 55 G C 0.938 175.888 174.900 0.084 0.000 1.110 55 G CA 0.594 45.735 45.100 0.069 0.000 0.855 55 G HN 0.351 nan 8.290 nan 0.000 0.658 56 C N 0.058 119.412 119.300 0.090 0.000 2.367 56 C HA -0.075 4.385 4.460 -0.001 0.000 0.276 56 C C 2.840 177.806 174.990 -0.041 0.000 1.195 56 C CA 1.035 60.087 59.018 0.057 0.000 1.756 56 C CB -1.588 26.190 27.740 0.063 0.000 2.046 56 C HN 0.273 nan 8.230 nan 0.000 0.453 57 V N 3.183 123.057 119.914 -0.067 0.000 2.233 57 V HA -0.180 3.939 4.120 -0.001 0.000 0.247 57 V C 0.440 176.453 176.094 -0.134 0.000 1.050 57 V CA 2.904 65.138 62.300 -0.110 0.000 1.010 57 V CB -2.016 29.746 31.823 -0.103 0.000 0.637 57 V HN 0.440 nan 8.190 nan 0.000 0.444 58 P HA -0.185 nan 4.420 nan 0.000 0.217 58 P C 1.436 178.768 177.300 0.053 0.000 1.151 58 P CA 1.830 64.849 63.100 -0.134 0.000 0.828 58 P CB -0.073 31.399 31.700 -0.380 0.000 0.788 59 K N 0.884 121.379 120.400 0.158 0.000 2.148 59 K HA -0.142 4.178 4.320 -0.001 0.000 0.204 59 K C 2.162 178.669 176.600 -0.155 0.000 1.050 59 K CA 1.581 57.908 56.287 0.066 0.000 0.942 59 K CB -0.750 31.804 32.500 0.090 0.000 0.724 59 K HN -0.123 nan 8.250 nan 0.000 0.446 60 K N 1.076 121.355 120.400 -0.201 0.000 2.097 60 K HA 0.074 4.393 4.320 -0.001 0.000 0.205 60 K C 1.850 178.300 176.600 -0.250 0.000 1.050 60 K CA 1.271 57.344 56.287 -0.357 0.000 0.938 60 K CB -0.313 31.909 32.500 -0.464 0.000 0.718 60 K HN 0.297 nan 8.250 nan 0.000 0.442 61 L N -0.164 120.952 121.223 -0.179 0.000 2.056 61 L HA -0.130 4.209 4.340 -0.001 0.000 0.207 61 L C 2.469 179.264 176.870 -0.124 0.000 1.078 61 L CA 1.391 56.148 54.840 -0.137 0.000 0.749 61 L CB -0.327 41.657 42.059 -0.125 0.000 0.901 61 L HN 0.239 nan 8.230 nan 0.000 0.433 62 M N -1.264 118.243 119.600 -0.156 0.000 2.175 62 M HA -0.162 4.318 4.480 -0.001 0.000 0.264 62 M C 2.235 178.461 176.300 -0.124 0.000 1.063 62 M CA 1.197 56.384 55.300 -0.188 0.000 1.119 62 M CB -0.236 32.198 32.600 -0.278 0.000 1.377 62 M HN 0.023 nan 8.290 nan 0.000 0.415 63 V N -0.163 119.651 119.914 -0.166 0.000 2.358 63 V HA -0.233 3.886 4.120 -0.001 0.000 0.246 63 V C 2.286 178.325 176.094 -0.092 0.000 1.047 63 V CA 2.120 64.344 62.300 -0.126 0.000 1.035 63 V CB -0.859 30.881 31.823 -0.139 0.000 0.658 63 V HN 0.491 nan 8.190 nan 0.000 0.452 64 T N 0.320 114.802 114.554 -0.119 0.000 2.684 64 T HA -0.150 4.200 4.350 -0.001 0.000 0.267 64 T C 1.908 176.558 174.700 -0.084 0.000 1.036 64 T CA 1.673 63.687 62.100 -0.143 0.000 1.148 64 T CB -0.701 68.100 68.868 -0.112 0.000 0.863 64 T HN 0.622 nan 8.240 nan 0.000 0.436 65 G N 1.022 109.890 108.800 0.113 0.000 2.440 65 G HA2 -0.090 3.870 3.960 -0.001 0.000 0.218 65 G HA3 -0.090 3.870 3.960 -0.001 0.000 0.218 65 G C 1.806 176.935 174.900 0.381 0.000 1.154 65 G CA 0.950 46.278 45.100 0.380 0.000 0.767 65 G HN 0.593 nan 8.290 nan 0.000 0.552 66 A N 0.952 123.945 122.820 0.289 0.000 1.969 66 A HA -0.039 4.281 4.320 -0.001 0.000 0.218 66 A C 2.141 179.729 177.584 0.007 0.000 1.169 66 A CA 1.774 53.922 52.037 0.185 0.000 0.635 66 A CB -0.509 18.588 19.000 0.161 0.000 0.810 66 A HN 0.427 nan 8.150 nan 0.000 0.445 67 N N -1.452 117.193 118.700 -0.092 0.000 2.364 67 N HA -0.152 4.588 4.740 -0.001 0.000 0.183 67 N C 1.098 176.488 175.510 -0.200 0.000 1.022 67 N CA 1.302 54.244 53.050 -0.180 0.000 0.883 67 N CB -0.393 37.926 38.487 -0.280 0.000 0.965 67 N HN 0.633 nan 8.380 nan 0.000 0.438 68 Y N 0.163 120.440 120.300 -0.038 0.000 2.497 68 Y HA -0.084 4.465 4.550 -0.001 0.000 0.292 68 Y C 2.220 178.081 175.900 -0.065 0.000 1.137 68 Y CA 0.603 58.668 58.100 -0.057 0.000 1.285 68 Y CB -0.333 38.089 38.460 -0.063 0.000 0.991 68 Y HN 0.179 nan 8.280 nan 0.000 0.556 69 M N 0.075 119.698 119.600 0.038 0.000 2.086 69 M HA -0.230 4.249 4.480 -0.001 0.000 0.261 69 M C 1.211 177.531 176.300 0.033 0.000 1.067 69 M CA 2.131 57.435 55.300 0.007 0.000 1.116 69 M CB -0.056 32.526 32.600 -0.029 0.000 1.348 69 M HN 0.076 nan 8.290 nan 0.000 0.407 70 D N 0.035 120.452 120.400 0.028 0.000 2.097 70 D HA -0.131 4.508 4.640 -0.001 0.000 0.197 70 D C 1.876 178.204 176.300 0.047 0.000 0.984 70 D CA 1.973 56.000 54.000 0.045 0.000 0.826 70 D CB -0.530 40.290 40.800 0.035 0.000 0.973 70 D HN 0.375 nan 8.370 nan 0.000 0.460 71 T N 0.651 115.220 114.554 0.025 0.000 2.665 71 T HA -0.146 4.203 4.350 -0.001 0.000 0.268 71 T C 2.117 176.841 174.700 0.041 0.000 1.035 71 T CA 0.855 62.968 62.100 0.022 0.000 1.151 71 T CB -0.352 68.537 68.868 0.036 0.000 0.862 71 T HN 0.152 nan 8.240 nan 0.000 0.438 72 I N 0.494 121.100 120.570 0.060 0.000 2.286 72 I HA -0.153 4.016 4.170 -0.001 0.000 0.248 72 I C 2.766 178.927 176.117 0.073 0.000 1.115 72 I CA 1.226 62.557 61.300 0.051 0.000 1.392 72 I CB -0.334 37.691 38.000 0.042 0.000 1.065 72 I HN 0.144 nan 8.210 nan 0.000 0.418 73 R N 1.378 121.924 120.500 0.076 0.000 2.066 73 R HA -0.167 4.173 4.340 -0.001 0.000 0.232 73 R C 2.058 178.431 176.300 0.122 0.000 1.131 73 R CA 1.643 57.798 56.100 0.092 0.000 0.955 73 R CB -0.158 30.193 30.300 0.085 0.000 0.851 73 R HN 0.342 nan 8.270 nan 0.000 0.432 74 E N 0.456 120.732 120.200 0.128 0.000 2.204 74 E HA -0.139 4.211 4.350 -0.001 0.000 0.195 74 E C 1.898 178.655 176.600 0.261 0.000 0.990 74 E CA 1.372 57.881 56.400 0.182 0.000 0.821 74 E CB 0.046 29.845 29.700 0.165 0.000 0.750 74 E HN 0.506 nan 8.360 nan 0.000 0.477 75 S N 0.965 116.784 115.700 0.197 0.000 2.419 75 S HA -0.134 4.336 4.470 -0.001 0.000 0.233 75 S C 2.198 177.064 174.600 0.444 0.000 1.016 75 S CA 0.761 59.129 58.200 0.279 0.000 0.974 75 S CB -0.190 63.071 63.200 0.103 0.000 0.786 75 S HN 0.299 nan 8.310 nan 0.000 0.492 76 A N 2.173 125.173 122.820 0.299 0.000 1.892 76 A HA 0.097 4.416 4.320 -0.001 0.000 0.218 76 A C 2.423 180.117 177.584 0.184 0.000 1.188 76 A CA 1.706 53.880 52.037 0.228 0.000 0.631 76 A CB -1.799 17.289 19.000 0.147 0.000 0.822 76 A HN 0.684 nan 8.150 nan 0.000 0.447 77 G N -2.032 106.870 108.800 0.170 0.000 2.471 77 G HA2 -0.047 3.912 3.960 -0.001 0.000 0.219 77 G HA3 -0.047 3.912 3.960 -0.001 0.000 0.219 77 G C 0.868 175.683 174.900 -0.141 0.000 1.125 77 G CA 0.707 45.801 45.100 -0.009 0.000 0.775 77 G HN 0.448 nan 8.290 nan 0.000 0.548 78 F N 0.870 120.898 119.950 0.130 0.000 2.664 78 F HA 0.383 4.910 4.527 -0.000 0.000 0.301 78 F C 1.649 177.478 175.800 0.049 0.000 1.126 78 F CA -0.170 57.914 58.000 0.139 0.000 1.373 78 F CB 0.206 39.348 39.000 0.236 0.000 1.042 78 F HN 0.162 nan 8.300 nan 0.000 0.535 79 G N -0.085 108.763 108.800 0.080 0.000 2.326 79 G HA2 -0.304 3.656 3.960 -0.001 0.000 0.286 79 G HA3 -0.304 3.656 3.960 -0.001 0.000 0.286 79 G C -0.684 173.980 174.900 -0.393 0.000 1.096 79 G CA -0.611 44.410 45.100 -0.131 0.000 1.003 79 G HN 0.373 nan 8.290 nan 0.000 0.503 80 W N 0.611 121.959 121.300 0.081 0.000 2.362 80 W HA 0.581 5.241 4.660 -0.000 0.000 0.316 80 W C 0.202 176.750 176.519 0.048 0.000 1.024 80 W CA -0.839 56.544 57.345 0.063 0.000 1.270 80 W CB 1.172 30.675 29.460 0.071 0.000 1.273 80 W HN 0.111 nan 8.180 nan 0.000 0.424 81 E N 4.592 124.872 120.200 0.132 0.000 2.231 81 E HA 0.690 5.039 4.350 -0.001 0.000 0.277 81 E C -0.563 176.128 176.600 0.151 0.000 0.999 81 E CA -0.918 55.546 56.400 0.107 0.000 0.827 81 E CB 1.892 31.610 29.700 0.030 0.000 1.101 81 E HN 0.584 nan 8.360 nan 0.000 0.393 82 L N -1.122 120.172 121.223 0.119 0.000 2.866 82 L HA 0.398 4.738 4.340 -0.001 0.000 0.262 82 L C -0.823 176.090 176.870 0.071 0.000 0.986 82 L CA -1.147 53.754 54.840 0.101 0.000 0.925 82 L CB 1.476 43.606 42.059 0.119 0.000 1.484 82 L HN 0.083 nan 8.230 nan 0.000 0.414 83 D N 1.033 121.466 120.400 0.055 0.000 2.367 83 D HA 0.200 4.840 4.640 -0.001 0.000 0.255 83 D C 0.773 177.098 176.300 0.042 0.000 1.300 83 D CA 0.231 54.257 54.000 0.043 0.000 0.959 83 D CB 0.847 41.667 40.800 0.034 0.000 1.064 83 D HN 0.638 nan 8.370 nan 0.000 0.509 84 R N 2.117 122.645 120.500 0.045 0.000 2.236 84 R HA -0.051 4.288 4.340 -0.001 0.000 0.208 84 R C 1.578 177.898 176.300 0.033 0.000 1.036 84 R CA 0.316 56.442 56.100 0.043 0.000 1.001 84 R CB 0.262 30.593 30.300 0.051 0.000 0.896 84 R HN 0.409 nan 8.270 nan 0.000 0.464 85 E N 0.730 120.949 120.200 0.030 0.000 2.208 85 E HA -0.112 4.237 4.350 -0.001 0.000 0.193 85 E C 1.564 178.178 176.600 0.024 0.000 0.988 85 E CA 1.298 57.713 56.400 0.026 0.000 0.828 85 E CB 0.170 29.884 29.700 0.024 0.000 0.763 85 E HN 0.261 nan 8.360 nan 0.000 0.478 86 S N -0.401 115.314 115.700 0.024 0.000 2.489 86 S HA 0.004 4.473 4.470 -0.001 0.000 0.228 86 S C 0.997 175.609 174.600 0.020 0.000 0.995 86 S CA 0.011 58.224 58.200 0.022 0.000 0.934 86 S CB -0.264 62.949 63.200 0.022 0.000 0.771 86 S HN -0.038 nan 8.310 nan 0.000 0.522 87 V N 3.459 123.384 119.914 0.019 0.000 2.540 87 V HA 0.295 4.414 4.120 -0.001 0.000 0.297 87 V C 0.261 176.364 176.094 0.015 0.000 1.024 87 V CA 0.164 62.472 62.300 0.013 0.000 1.105 87 V CB -0.241 31.588 31.823 0.010 0.000 0.938 87 V HN 0.422 nan 8.190 nan 0.000 0.482 88 R N 4.817 125.326 120.500 0.016 0.000 2.531 88 R HA 0.396 4.736 4.340 -0.001 0.000 0.293 88 R C -2.670 173.655 176.300 0.042 0.000 1.124 88 R CA -1.364 54.755 56.100 0.032 0.000 0.945 88 R CB 1.746 32.071 30.300 0.043 0.000 1.195 88 R HN 0.587 nan 8.270 nan 0.000 0.433 89 P HA 0.173 nan 4.420 nan 0.000 0.275 89 P C -0.591 176.856 177.300 0.245 0.000 1.227 89 P CA -0.377 62.769 63.100 0.076 0.000 0.781 89 P CB 0.891 32.512 31.700 -0.131 0.000 0.906 90 N N 2.685 121.562 118.700 0.295 0.000 2.621 90 N HA 0.020 4.760 4.740 -0.001 0.000 0.237 90 N C 0.861 176.564 175.510 0.322 0.000 0.997 90 N CA -0.646 52.567 53.050 0.272 0.000 0.918 90 N CB 0.135 38.715 38.487 0.154 0.000 1.122 90 N HN 0.578 nan 8.380 nan 0.000 0.510 91 W N 4.814 126.218 121.300 0.173 0.000 2.335 91 W HA -0.167 4.494 4.660 0.001 0.000 0.311 91 W C 0.802 177.319 176.519 -0.005 0.000 1.213 91 W CA 1.294 58.653 57.345 0.023 0.000 1.274 91 W CB 0.258 29.749 29.460 0.053 0.000 1.148 91 W HN 0.516 nan 8.180 nan 0.000 0.498 92 K N 0.155 120.679 120.400 0.207 0.000 2.103 92 K HA -0.176 4.144 4.320 -0.001 0.000 0.207 92 K C 2.263 178.848 176.600 -0.024 0.000 1.048 92 K CA 1.689 58.027 56.287 0.085 0.000 0.930 92 K CB -0.574 32.007 32.500 0.136 0.000 0.716 92 K HN 0.126 nan 8.250 nan 0.000 0.444 93 A N 1.469 124.288 122.820 -0.001 0.000 1.930 93 A HA -0.130 4.189 4.320 -0.001 0.000 0.217 93 A C 2.105 179.630 177.584 -0.099 0.000 1.175 93 A CA 0.946 52.968 52.037 -0.025 0.000 0.627 93 A CB -0.431 18.579 19.000 0.016 0.000 0.815 93 A HN 0.223 nan 8.150 nan 0.000 0.443 94 L N 0.062 121.175 121.223 -0.183 0.000 1.994 94 L HA -0.150 4.190 4.340 -0.001 0.000 0.208 94 L C 2.111 178.755 176.870 -0.377 0.000 1.071 94 L CA 1.838 56.487 54.840 -0.317 0.000 0.745 94 L CB -0.452 41.233 42.059 -0.622 0.000 0.892 94 L HN 0.324 nan 8.230 nan 0.000 0.431 95 I N 0.228 120.497 120.570 -0.503 0.000 2.226 95 I HA -0.253 3.917 4.170 -0.001 0.000 0.245 95 I C 2.715 178.725 176.117 -0.178 0.000 1.100 95 I CA 1.477 62.543 61.300 -0.390 0.000 1.374 95 I CB -2.075 35.689 38.000 -0.394 0.000 1.057 95 I HN 0.391 nan 8.210 nan 0.000 0.413 96 A N 0.893 123.642 122.820 -0.119 0.000 1.902 96 A HA -0.115 4.205 4.320 -0.001 0.000 0.217 96 A C 2.571 180.122 177.584 -0.054 0.000 1.181 96 A CA 2.074 54.083 52.037 -0.047 0.000 0.623 96 A CB -0.778 18.208 19.000 -0.024 0.000 0.818 96 A HN 0.415 nan 8.150 nan 0.000 0.443 97 A N -0.418 122.352 122.820 -0.084 0.000 1.930 97 A HA -0.120 4.199 4.320 -0.001 0.000 0.217 97 A C 2.167 179.694 177.584 -0.095 0.000 1.175 97 A CA 1.868 53.860 52.037 -0.076 0.000 0.627 97 A CB -0.392 18.561 19.000 -0.078 0.000 0.815 97 A HN 0.404 nan 8.150 nan 0.000 0.443 98 K N 0.294 120.612 120.400 -0.136 0.000 2.026 98 K HA -0.185 4.134 4.320 -0.001 0.000 0.208 98 K C 1.540 178.042 176.600 -0.163 0.000 1.048 98 K CA 1.772 57.961 56.287 -0.163 0.000 0.929 98 K CB -0.478 31.900 32.500 -0.203 0.000 0.713 98 K HN 0.407 nan 8.250 nan 0.000 0.439 99 N N 1.607 120.247 118.700 -0.100 0.000 2.069 99 N HA -0.187 4.552 4.740 -0.001 0.000 0.191 99 N C 1.776 177.314 175.510 0.048 0.000 1.031 99 N CA 1.285 54.342 53.050 0.011 0.000 0.852 99 N CB -0.260 38.334 38.487 0.179 0.000 1.018 99 N HN 0.363 nan 8.380 nan 0.000 0.423 100 K N 0.763 121.172 120.400 0.015 0.000 2.057 100 K HA -0.015 4.304 4.320 -0.001 0.000 0.207 100 K C 1.910 178.500 176.600 -0.017 0.000 1.049 100 K CA 1.262 57.559 56.287 0.016 0.000 0.931 100 K CB -0.082 32.416 32.500 -0.003 0.000 0.714 100 K HN 0.090 nan 8.250 nan 0.000 0.440 101 A N 0.842 123.625 122.820 -0.062 0.000 1.877 101 A HA -0.097 4.223 4.320 -0.001 0.000 0.216 101 A C 2.259 179.783 177.584 -0.100 0.000 1.186 101 A CA 1.666 53.654 52.037 -0.082 0.000 0.620 101 A CB -0.691 18.250 19.000 -0.099 0.000 0.822 101 A HN 0.175 nan 8.150 nan 0.000 0.443 102 V N -0.027 119.789 119.914 -0.163 0.000 2.343 102 V HA -0.225 3.895 4.120 -0.001 0.000 0.247 102 V C 2.769 178.844 176.094 -0.031 0.000 1.051 102 V CA 2.317 64.494 62.300 -0.205 0.000 1.036 102 V CB -0.900 30.612 31.823 -0.518 0.000 0.654 102 V HN 0.550 nan 8.190 nan 0.000 0.451 103 S N 0.630 116.391 115.700 0.101 0.000 2.383 103 S HA -0.151 4.319 4.470 -0.001 0.000 0.229 103 S C 2.082 176.742 174.600 0.100 0.000 1.030 103 S CA 1.380 59.729 58.200 0.248 0.000 1.002 103 S CB -0.707 62.640 63.200 0.245 0.000 0.829 103 S HN 0.713 nan 8.310 nan 0.000 0.467 104 G N 1.533 110.343 108.800 0.016 0.000 2.422 104 G HA2 -0.143 3.816 3.960 -0.001 0.000 0.218 104 G HA3 -0.143 3.816 3.960 -0.001 0.000 0.218 104 G C 1.310 176.144 174.900 -0.109 0.000 1.146 104 G CA 0.664 45.742 45.100 -0.037 0.000 0.769 104 G HN 0.514 nan 8.290 nan 0.000 0.547 105 I N 0.633 121.122 120.570 -0.136 0.000 2.353 105 I HA -0.140 4.029 4.170 -0.001 0.000 0.248 105 I C 2.512 178.364 176.117 -0.443 0.000 1.119 105 I CA 0.895 62.034 61.300 -0.267 0.000 1.417 105 I CB -0.371 37.518 38.000 -0.185 0.000 1.078 105 I HN 0.202 nan 8.210 nan 0.000 0.421 106 N N 0.862 119.456 118.700 -0.177 0.000 2.069 106 N HA -0.212 4.528 4.740 -0.001 0.000 0.191 106 N C 1.366 176.762 175.510 -0.190 0.000 1.031 106 N CA 1.430 54.408 53.050 -0.120 0.000 0.852 106 N CB -0.074 38.407 38.487 -0.010 0.000 1.018 106 N HN 0.300 nan 8.380 nan 0.000 0.423 107 D N 0.258 120.607 120.400 -0.086 0.000 2.149 107 D HA -0.137 4.503 4.640 -0.001 0.000 0.198 107 D C 2.138 178.365 176.300 -0.122 0.000 0.990 107 D CA 1.073 55.053 54.000 -0.033 0.000 0.839 107 D CB -0.468 40.337 40.800 0.009 0.000 0.948 107 D HN 0.290 nan 8.370 nan 0.000 0.460 108 S N -0.044 115.494 115.700 -0.271 0.000 2.419 108 S HA -0.223 4.247 4.470 -0.001 0.000 0.235 108 S C 1.988 176.447 174.600 -0.235 0.000 1.019 108 S CA 0.725 58.748 58.200 -0.296 0.000 0.982 108 S CB -0.628 62.328 63.200 -0.407 0.000 0.789 108 S HN 0.222 nan 8.310 nan 0.000 0.490 109 Y N 2.865 123.161 120.300 -0.007 0.000 2.263 109 Y HA 0.008 4.559 4.550 0.002 0.000 0.292 109 Y C 2.621 178.616 175.900 0.158 0.000 1.130 109 Y CA 0.656 58.797 58.100 0.069 0.000 1.179 109 Y CB -1.062 37.428 38.460 0.050 0.000 0.998 109 Y HN 0.621 nan 8.280 nan 0.000 0.532 110 E N -0.566 119.748 120.200 0.190 0.000 2.130 110 E HA -0.194 4.155 4.350 -0.001 0.000 0.196 110 E C 2.419 179.126 176.600 0.180 0.000 0.998 110 E CA 1.514 58.003 56.400 0.149 0.000 0.806 110 E CB -0.865 28.874 29.700 0.064 0.000 0.738 110 E HN 0.396 nan 8.360 nan 0.000 0.459 111 G N 0.976 109.854 108.800 0.131 0.000 2.408 111 G HA2 -0.189 3.770 3.960 -0.001 0.000 0.215 111 G HA3 -0.189 3.770 3.960 -0.001 0.000 0.215 111 G C 1.537 176.520 174.900 0.138 0.000 1.156 111 G CA 0.672 45.836 45.100 0.106 0.000 0.793 111 G HN 0.279 nan 8.290 nan 0.000 0.535 112 M N -0.566 119.130 119.600 0.161 0.000 2.065 112 M HA -0.030 4.450 4.480 -0.001 0.000 0.259 112 M C 2.259 178.626 176.300 0.112 0.000 1.069 112 M CA 1.619 56.996 55.300 0.127 0.000 1.110 112 M CB -0.221 32.447 32.600 0.113 0.000 1.328 112 M HN 0.208 nan 8.290 nan 0.000 0.405 113 F N 0.351 120.394 119.950 0.155 0.000 2.084 113 F HA -0.088 4.437 4.527 -0.003 0.000 0.296 113 F C 2.706 178.570 175.800 0.108 0.000 1.111 113 F CA 1.643 59.727 58.000 0.140 0.000 1.224 113 F CB -1.168 37.896 39.000 0.107 0.000 0.991 113 F HN 0.259 nan 8.300 nan 0.000 0.471 114 A N 0.188 123.180 122.820 0.286 0.000 1.903 114 A HA -0.267 4.052 4.320 -0.001 0.000 0.219 114 A C 1.844 179.503 177.584 0.125 0.000 1.191 114 A CA 2.398 54.538 52.037 0.173 0.000 0.638 114 A CB -1.023 18.055 19.000 0.130 0.000 0.823 114 A HN 0.379 nan 8.150 nan 0.000 0.451 115 D N -0.571 119.899 120.400 0.116 0.000 2.348 115 D HA 0.009 4.649 4.640 -0.001 0.000 0.216 115 D C 0.038 176.380 176.300 0.071 0.000 0.970 115 D CA 0.975 55.029 54.000 0.089 0.000 0.889 115 D CB -0.289 40.568 40.800 0.094 0.000 0.912 115 D HN 0.349 nan 8.370 nan 0.000 0.524 116 T N 1.804 116.398 114.554 0.067 0.000 2.832 116 T HA 0.080 4.430 4.350 -0.001 0.000 0.313 116 T C 0.156 174.849 174.700 -0.012 0.000 1.035 116 T CA -0.651 61.440 62.100 -0.015 0.000 0.950 116 T CB 1.737 70.552 68.868 -0.087 0.000 0.984 116 T HN -0.041 nan 8.240 nan 0.000 0.486 117 E N 2.221 122.408 120.200 -0.022 0.000 2.376 117 E HA 0.232 4.582 4.350 -0.001 0.000 0.266 117 E C 1.199 177.787 176.600 -0.021 0.000 1.009 117 E CA 0.993 57.391 56.400 -0.003 0.000 0.902 117 E CB 0.387 30.079 29.700 -0.013 0.000 0.972 117 E HN 0.942 nan 8.360 nan 0.000 0.439 118 G N 3.455 112.272 108.800 0.028 0.000 2.217 118 G HA2 -0.278 3.682 3.960 -0.001 0.000 0.246 118 G HA3 -0.278 3.682 3.960 -0.001 0.000 0.246 118 G C -0.117 174.829 174.900 0.077 0.000 0.990 118 G CA 0.244 45.366 45.100 0.037 0.000 0.627 118 G HN 0.510 nan 8.290 nan 0.000 0.522 119 L N 2.874 124.142 121.223 0.074 0.000 2.265 119 L HA 0.776 5.116 4.340 -0.001 0.000 0.289 119 L C 0.516 177.592 176.870 0.343 0.000 1.033 119 L CA 0.307 55.224 54.840 0.129 0.000 0.814 119 L CB 1.404 43.428 42.059 -0.058 0.000 1.203 119 L HN 0.505 nan 8.230 nan 0.000 0.423 120 T N 1.519 116.323 114.554 0.416 0.000 2.887 120 T HA 0.584 4.934 4.350 -0.001 0.000 0.288 120 T C -0.661 174.245 174.700 0.343 0.000 1.021 120 T CA -0.588 61.734 62.100 0.371 0.000 1.000 120 T CB 1.341 70.345 68.868 0.225 0.000 1.034 120 T HN 0.335 nan 8.240 nan 0.000 0.467 121 F N 2.328 122.134 119.950 -0.239 0.000 2.443 121 F HA 0.582 5.110 4.527 0.001 0.000 0.335 121 F C -0.425 175.084 175.800 -0.486 0.000 1.104 121 F CA -0.772 56.995 58.000 -0.387 0.000 1.013 121 F CB 1.216 39.658 39.000 -0.930 0.000 1.136 121 F HN 0.699 nan 8.300 nan 0.000 0.470 122 H N 5.068 123.492 119.070 -1.076 0.000 2.782 122 H HA 0.190 4.746 4.556 0.000 0.000 0.347 122 H C -1.272 173.467 175.328 -0.981 0.000 1.038 122 H CA -0.766 54.844 56.048 -0.730 0.000 1.255 122 H CB 2.161 31.679 29.762 -0.407 0.000 1.623 122 H HN 0.615 nan 8.280 nan 0.000 0.525 123 Q N 2.100 121.566 119.800 -0.556 0.000 2.278 123 Q HA 0.529 4.868 4.340 -0.001 0.000 0.257 123 Q C -0.238 175.650 176.000 -0.187 0.000 0.928 123 Q CA -0.443 55.144 55.803 -0.359 0.000 0.932 123 Q CB 1.302 29.995 28.738 -0.076 0.000 1.221 123 Q HN 1.017 nan 8.270 nan 0.000 0.434 124 G N 2.099 110.764 108.800 -0.225 0.000 2.362 124 G HA2 0.008 3.967 3.960 -0.001 0.000 0.288 124 G HA3 0.008 3.967 3.960 -0.001 0.000 0.288 124 G C -1.729 173.001 174.900 -0.284 0.000 1.305 124 G CA -1.081 43.921 45.100 -0.164 0.000 0.910 124 G HN 0.445 nan 8.290 nan 0.000 0.518 125 F N 2.073 121.953 119.950 -0.116 0.000 2.413 125 F HA 0.518 5.045 4.527 0.000 0.000 0.359 125 F C 1.385 177.126 175.800 -0.099 0.000 1.122 125 F CA 0.568 58.497 58.000 -0.119 0.000 1.160 125 F CB 1.316 40.247 39.000 -0.115 0.000 1.146 125 F HN 0.660 nan 8.300 nan 0.000 0.514 126 G N 1.997 110.807 108.800 0.016 0.000 2.442 126 G HA2 0.569 4.528 3.960 -0.001 0.000 0.249 126 G HA3 0.569 4.528 3.960 -0.001 0.000 0.249 126 G C -0.912 174.002 174.900 0.023 0.000 1.263 126 G CA -0.082 45.012 45.100 -0.010 0.000 0.846 126 G HN 0.923 nan 8.290 nan 0.000 0.555 127 A N 1.358 124.181 122.820 0.004 0.000 2.612 127 A HA 0.675 4.995 4.320 -0.001 0.000 0.293 127 A C -0.831 176.749 177.584 -0.006 0.000 1.075 127 A CA -0.711 51.328 52.037 0.003 0.000 0.680 127 A CB 0.959 19.962 19.000 0.006 0.000 1.279 127 A HN 0.725 nan 8.150 nan 0.000 0.411 128 L N 0.859 122.078 121.223 -0.007 0.000 2.325 128 L HA 0.512 4.852 4.340 -0.001 0.000 0.279 128 L C 1.092 177.960 176.870 -0.004 0.000 1.054 128 L CA -0.405 54.431 54.840 -0.007 0.000 0.804 128 L CB 1.651 43.704 42.059 -0.010 0.000 1.200 128 L HN 1.025 nan 8.230 nan 0.000 0.436 129 Q N 1.147 120.948 119.800 0.001 0.000 2.390 129 Q HA 0.073 4.412 4.340 -0.001 0.000 0.216 129 Q C -0.730 175.275 176.000 0.008 0.000 0.916 129 Q CA 0.752 56.558 55.803 0.005 0.000 0.911 129 Q CB 0.745 29.489 28.738 0.010 0.000 1.035 129 Q HN 0.875 nan 8.270 nan 0.000 0.541 130 D N -2.242 118.165 120.400 0.011 0.000 2.713 130 D HA 0.043 4.683 4.640 -0.001 0.000 0.306 130 D C -0.268 176.027 176.300 -0.009 0.000 1.299 130 D CA -0.484 53.523 54.000 0.012 0.000 0.823 130 D CB -0.393 40.428 40.800 0.036 0.000 1.353 130 D HN -0.020 nan 8.370 nan 0.000 0.447 131 N N -0.361 118.316 118.700 -0.039 0.000 2.626 131 N HA -0.159 4.581 4.740 -0.001 0.000 0.193 131 N C -0.196 175.099 175.510 -0.358 0.000 1.213 131 N CA 0.932 53.886 53.050 -0.161 0.000 0.914 131 N CB -0.385 37.991 38.487 -0.186 0.000 0.994 131 N HN 0.507 nan 8.380 nan 0.000 0.447 132 H N -1.382 117.693 119.070 0.009 0.000 3.367 132 H HA 0.216 4.771 4.556 -0.001 0.000 0.257 132 H C -0.420 174.923 175.328 0.025 0.000 1.201 132 H CA -0.080 55.977 56.048 0.014 0.000 1.102 132 H CB 1.021 30.785 29.762 0.002 0.000 1.656 132 H HN 0.147 nan 8.280 nan 0.000 0.662 133 T N 1.440 116.051 114.554 0.095 0.000 2.881 133 T HA 0.418 4.767 4.350 -0.001 0.000 0.291 133 T C -0.126 174.590 174.700 0.025 0.000 0.990 133 T CA -0.488 61.651 62.100 0.064 0.000 0.976 133 T CB 2.600 71.502 68.868 0.056 0.000 0.970 133 T HN -0.176 nan 8.240 nan 0.000 0.438 134 V N 4.698 124.618 119.914 0.010 0.000 2.417 134 V HA 0.472 4.592 4.120 -0.001 0.000 0.291 134 V C -0.114 175.962 176.094 -0.030 0.000 1.024 134 V CA -0.895 61.394 62.300 -0.019 0.000 0.861 134 V CB 1.495 33.291 31.823 -0.046 0.000 0.985 134 V HN 0.760 nan 8.190 nan 0.000 0.436 135 L N 4.827 126.037 121.223 -0.022 0.000 2.357 135 L HA 0.627 4.967 4.340 -0.001 0.000 0.273 135 L C -0.556 176.298 176.870 -0.027 0.000 1.080 135 L CA -0.770 54.059 54.840 -0.019 0.000 0.803 135 L CB 1.822 43.877 42.059 -0.005 0.000 1.174 135 L HN 0.334 nan 8.230 nan 0.000 0.443 136 V N 3.488 123.386 119.914 -0.027 0.000 2.350 136 V HA 0.461 4.580 4.120 -0.001 0.000 0.285 136 V C 0.033 176.135 176.094 0.014 0.000 1.014 136 V CA -0.621 61.664 62.300 -0.025 0.000 0.831 136 V CB 1.378 33.166 31.823 -0.059 0.000 1.000 136 V HN 0.734 nan 8.190 nan 0.000 0.433 137 R N 2.127 122.662 120.500 0.058 0.000 2.828 137 R HA 0.423 4.763 4.340 -0.001 0.000 0.264 137 R C 1.071 177.447 176.300 0.127 0.000 1.022 137 R CA -0.765 55.376 56.100 0.067 0.000 1.021 137 R CB 1.976 32.298 30.300 0.038 0.000 1.163 137 R HN 0.769 nan 8.270 nan 0.000 0.494 138 E N 0.652 120.901 120.200 0.082 0.000 2.110 138 E HA -0.123 4.226 4.350 -0.001 0.000 0.193 138 E C 0.172 176.863 176.600 0.151 0.000 0.988 138 E CA 1.204 57.668 56.400 0.107 0.000 0.804 138 E CB 0.310 30.038 29.700 0.048 0.000 0.745 138 E HN 0.499 nan 8.360 nan 0.000 0.458 139 S N -2.480 113.188 115.700 -0.054 0.000 2.720 139 S HA 0.591 5.061 4.470 -0.001 0.000 0.287 139 S C 0.593 174.662 174.600 -0.885 0.000 1.168 139 S CA -0.272 57.640 58.200 -0.480 0.000 0.832 139 S CB 1.182 64.211 63.200 -0.284 0.000 1.166 139 S HN 0.071 nan 8.310 nan 0.000 0.493 140 A N 0.339 122.408 122.820 -1.253 0.000 2.119 140 A HA 0.140 4.459 4.320 -0.001 0.000 0.217 140 A C 0.833 178.197 177.584 -0.367 0.000 1.153 140 A CA 1.047 52.590 52.037 -0.825 0.000 0.692 140 A CB -0.927 17.671 19.000 -0.670 0.000 0.799 140 A HN 0.813 nan 8.150 nan 0.000 0.458 141 D N 0.346 120.566 120.400 -0.300 0.000 2.417 141 D HA 0.086 4.726 4.640 -0.001 0.000 0.250 141 D C -1.459 174.764 176.300 -0.130 0.000 1.166 141 D CA -1.774 52.123 54.000 -0.171 0.000 0.881 141 D CB 1.153 41.871 40.800 -0.136 0.000 1.164 141 D HN 0.132 nan 8.370 nan 0.000 0.467 142 P HA -0.073 nan 4.420 nan 0.000 0.230 142 P C 0.402 177.672 177.300 -0.050 0.000 1.158 142 P CA 0.445 63.506 63.100 -0.064 0.000 0.769 142 P CB 0.482 32.152 31.700 -0.050 0.000 0.807 143 N N -0.051 118.617 118.700 -0.053 0.000 2.412 143 N HA -0.012 4.728 4.740 -0.001 0.000 0.184 143 N C 0.951 176.438 175.510 -0.039 0.000 1.101 143 N CA 0.280 53.306 53.050 -0.040 0.000 0.881 143 N CB -0.144 38.320 38.487 -0.038 0.000 0.969 143 N HN 0.270 nan 8.380 nan 0.000 0.459 144 S N 0.295 115.964 115.700 -0.052 0.000 2.600 144 S HA 0.472 4.941 4.470 -0.001 0.000 0.265 144 S C 0.521 175.107 174.600 -0.023 0.000 1.325 144 S CA -0.811 57.363 58.200 -0.044 0.000 1.002 144 S CB 1.276 64.434 63.200 -0.070 0.000 0.921 144 S HN 0.245 nan 8.310 nan 0.000 0.554 145 A N 1.440 124.253 122.820 -0.011 0.000 2.584 145 A HA 0.348 4.668 4.320 -0.001 0.000 0.239 145 A C 0.126 177.714 177.584 0.006 0.000 1.043 145 A CA -0.386 51.651 52.037 0.000 0.000 0.756 145 A CB -0.588 18.416 19.000 0.007 0.000 0.963 145 A HN 0.973 nan 8.150 nan 0.000 0.511 146 V N 5.563 125.480 119.914 0.006 0.000 2.368 146 V HA 0.077 4.197 4.120 -0.001 0.000 0.266 146 V C 1.208 177.310 176.094 0.013 0.000 1.045 146 V CA 0.074 62.379 62.300 0.008 0.000 0.899 146 V CB 0.558 32.384 31.823 0.005 0.000 1.006 146 V HN 0.850 nan 8.190 nan 0.000 0.470 147 L N 3.372 124.604 121.223 0.016 0.000 2.270 147 L HA 0.280 4.619 4.340 -0.001 0.000 0.210 147 L C 0.704 177.586 176.870 0.021 0.000 1.104 147 L CA 0.932 55.783 54.840 0.019 0.000 0.804 147 L CB 0.002 42.074 42.059 0.021 0.000 0.937 147 L HN 0.623 nan 8.230 nan 0.000 0.450 148 E N -1.163 119.045 120.200 0.013 0.000 2.390 148 E HA 0.375 4.724 4.350 -0.001 0.000 0.280 148 E C -1.258 175.341 176.600 -0.001 0.000 0.992 148 E CA -0.492 55.917 56.400 0.014 0.000 0.790 148 E CB 2.322 32.028 29.700 0.011 0.000 1.248 148 E HN -0.216 nan 8.360 nan 0.000 0.447 149 T N 1.929 116.490 114.554 0.011 0.000 2.890 149 T HA 0.424 4.773 4.350 -0.001 0.000 0.295 149 T C -0.688 174.032 174.700 0.033 0.000 0.993 149 T CA -0.611 61.497 62.100 0.014 0.000 0.979 149 T CB 0.279 69.161 68.868 0.024 0.000 0.967 149 T HN 0.205 nan 8.240 nan 0.000 0.441 150 L N 2.912 124.141 121.223 0.011 0.000 2.296 150 L HA 0.574 4.913 4.340 -0.001 0.000 0.286 150 L C -0.120 176.821 176.870 0.118 0.000 1.023 150 L CA -0.969 53.908 54.840 0.061 0.000 0.812 150 L CB 1.256 43.225 42.059 -0.150 0.000 1.223 150 L HN 0.529 nan 8.230 nan 0.000 0.421 151 D N 1.790 122.309 120.400 0.198 0.000 2.274 151 D HA 0.474 5.114 4.640 -0.001 0.000 0.239 151 D C -0.566 175.873 176.300 0.232 0.000 1.104 151 D CA 0.149 54.245 54.000 0.160 0.000 0.840 151 D CB 1.429 42.283 40.800 0.090 0.000 1.100 151 D HN 0.504 nan 8.370 nan 0.000 0.477 152 T N 2.280 116.968 114.554 0.223 0.000 2.853 152 T HA 0.196 4.546 4.350 -0.001 0.000 0.311 152 T C 0.484 175.377 174.700 0.320 0.000 1.307 152 T CA -0.591 61.667 62.100 0.264 0.000 1.019 152 T CB 1.424 70.438 68.868 0.243 0.000 1.264 152 T HN 0.279 nan 8.240 nan 0.000 0.497 153 E N 1.406 121.767 120.200 0.269 0.000 2.016 153 E HA 0.062 4.412 4.350 -0.001 0.000 0.190 153 E C -0.250 176.325 176.600 -0.042 0.000 0.985 153 E CA 1.423 57.920 56.400 0.163 0.000 0.802 153 E CB 0.022 29.799 29.700 0.130 0.000 0.762 153 E HN 0.627 nan 8.360 nan 0.000 0.448 154 Y N -0.605 119.868 120.300 0.289 0.000 2.509 154 Y HA 0.482 5.031 4.550 -0.001 0.000 0.341 154 Y C 0.260 176.299 175.900 0.232 0.000 1.038 154 Y CA -0.693 57.572 58.100 0.276 0.000 1.089 154 Y CB 1.607 40.298 38.460 0.386 0.000 1.241 154 Y HN -0.184 nan 8.280 nan 0.000 0.468 155 I N 3.503 124.289 120.570 0.361 0.000 2.498 155 I HA 0.329 4.499 4.170 -0.001 0.000 0.290 155 I C -1.500 174.721 176.117 0.174 0.000 1.032 155 I CA -0.915 60.505 61.300 0.200 0.000 1.073 155 I CB 2.092 40.143 38.000 0.084 0.000 1.251 155 I HN 0.305 nan 8.210 nan 0.000 0.426 156 L N 7.652 128.909 121.223 0.055 0.000 2.343 156 L HA 0.539 4.879 4.340 -0.001 0.000 0.278 156 L C -1.195 175.635 176.870 -0.066 0.000 0.996 156 L CA -0.189 54.576 54.840 -0.126 0.000 0.831 156 L CB 1.311 43.182 42.059 -0.315 0.000 1.232 156 L HN 0.436 nan 8.230 nan 0.000 0.413 157 L N 5.934 127.124 121.223 -0.055 0.000 2.257 157 L HA 0.735 5.075 4.340 -0.001 0.000 0.290 157 L C 0.372 177.226 176.870 -0.026 0.000 1.044 157 L CA -0.251 54.574 54.840 -0.026 0.000 0.810 157 L CB 1.352 43.405 42.059 -0.010 0.000 1.193 157 L HN 0.832 nan 8.230 nan 0.000 0.425 158 A N 1.069 123.883 122.820 -0.010 0.000 3.415 158 A HA 0.276 4.596 4.320 -0.001 0.000 0.244 158 A C 0.754 178.355 177.584 0.029 0.000 0.988 158 A CA -0.251 51.791 52.037 0.009 0.000 0.991 158 A CB -0.061 18.941 19.000 0.003 0.000 1.240 158 A HN 0.714 nan 8.150 nan 0.000 0.541 159 T N -2.734 111.840 114.554 0.032 0.000 3.129 159 T HA 0.439 4.789 4.350 -0.001 0.000 0.251 159 T C 1.385 176.135 174.700 0.083 0.000 1.117 159 T CA 1.033 63.158 62.100 0.042 0.000 1.034 159 T CB -0.223 68.661 68.868 0.027 0.000 0.968 159 T HN 2.061 nan 8.240 nan 0.000 0.526 160 G N 1.901 110.756 108.800 0.091 0.000 2.564 160 G HA2 -0.153 3.807 3.960 -0.001 0.000 0.273 160 G HA3 -0.153 3.807 3.960 -0.001 0.000 0.273 160 G C 0.024 175.015 174.900 0.153 0.000 1.242 160 G CA 0.206 45.380 45.100 0.125 0.000 0.951 160 G HN 1.525 nan 8.290 nan 0.000 0.564 161 S N -1.491 114.330 115.700 0.202 0.000 2.740 161 S HA 0.808 5.278 4.470 -0.001 0.000 0.300 161 S C -0.801 174.037 174.600 0.396 0.000 1.147 161 S CA 0.096 58.440 58.200 0.240 0.000 0.871 161 S CB 2.670 65.977 63.200 0.178 0.000 1.173 161 S HN 1.615 nan 8.310 nan 0.000 0.510 162 W N 0.627 121.982 121.300 0.092 0.000 3.107 162 W HA 0.434 5.093 4.660 -0.002 0.000 0.331 162 W C -3.342 173.233 176.519 0.094 0.000 1.204 162 W CA -2.396 55.012 57.345 0.105 0.000 1.184 162 W CB 1.783 31.313 29.460 0.118 0.000 1.421 162 W HN 0.473 nan 8.180 nan 0.000 0.544 163 P HA -0.057 nan 4.420 nan 0.000 0.264 163 P C -0.773 176.521 177.300 -0.010 0.000 1.193 163 P CA 0.652 63.582 63.100 -0.283 0.000 0.763 163 P CB 0.570 31.972 31.700 -0.497 0.000 0.810 164 Q N 3.413 123.205 119.800 -0.014 0.000 2.288 164 Q HA 0.125 4.465 4.340 -0.001 0.000 0.254 164 Q C -0.431 175.543 176.000 -0.043 0.000 0.932 164 Q CA -0.107 55.738 55.803 0.070 0.000 0.902 164 Q CB 0.420 29.185 28.738 0.045 0.000 1.203 164 Q HN 0.524 nan 8.270 nan 0.000 0.415 165 H N 3.271 122.363 119.070 0.036 0.000 2.615 165 H HA 0.238 4.794 4.556 -0.001 0.000 0.346 165 H C 0.481 175.820 175.328 0.018 0.000 1.200 165 H CA -0.652 55.408 56.048 0.020 0.000 1.264 165 H CB 1.434 31.221 29.762 0.040 0.000 1.699 165 H HN 0.691 nan 8.280 nan 0.000 0.567 166 L N 0.049 121.333 121.223 0.102 0.000 2.200 166 L HA 0.093 4.432 4.340 -0.001 0.000 0.200 166 L C 1.452 178.362 176.870 0.066 0.000 1.072 166 L CA 1.120 55.995 54.840 0.057 0.000 0.787 166 L CB -0.041 42.028 42.059 0.017 0.000 0.957 166 L HN 1.037 nan 8.230 nan 0.000 0.459 167 G N 0.906 109.755 108.800 0.080 0.000 2.141 167 G HA2 -0.267 3.693 3.960 -0.001 0.000 0.242 167 G HA3 -0.267 3.693 3.960 -0.001 0.000 0.242 167 G C 0.363 175.283 174.900 0.033 0.000 0.982 167 G CA 0.420 45.553 45.100 0.056 0.000 0.662 167 G HN 0.421 nan 8.290 nan 0.000 0.527 168 I N -1.911 118.675 120.570 0.025 0.000 3.156 168 I HA 0.695 4.864 4.170 -0.001 0.000 0.306 168 I C 0.749 176.872 176.117 0.010 0.000 1.048 168 I CA -1.032 60.274 61.300 0.011 0.000 1.207 168 I CB 0.575 38.572 38.000 -0.005 0.000 1.456 168 I HN 0.136 nan 8.210 nan 0.000 0.616 169 E N 1.195 121.397 120.200 0.003 0.000 2.366 169 E HA 0.296 4.646 4.350 -0.001 0.000 0.266 169 E C 0.787 177.385 176.600 -0.002 0.000 1.015 169 E CA 0.763 57.165 56.400 0.003 0.000 0.906 169 E CB 0.166 29.867 29.700 0.003 0.000 0.979 169 E HN 1.005 nan 8.360 nan 0.000 0.443 170 G N 4.543 113.345 108.800 0.004 0.000 2.157 170 G HA2 -0.282 3.677 3.960 -0.001 0.000 0.239 170 G HA3 -0.282 3.677 3.960 -0.001 0.000 0.239 170 G C 0.761 175.664 174.900 0.005 0.000 0.982 170 G CA 0.241 45.341 45.100 0.001 0.000 0.650 170 G HN 0.757 nan 8.290 nan 0.000 0.527 171 D N 1.579 121.991 120.400 0.021 0.000 2.149 171 D HA -0.152 4.488 4.640 -0.001 0.000 0.198 171 D C 1.962 178.304 176.300 0.071 0.000 0.990 171 D CA 1.698 55.729 54.000 0.052 0.000 0.839 171 D CB -0.153 40.700 40.800 0.089 0.000 0.948 171 D HN 0.545 nan 8.370 nan 0.000 0.460 172 D N 0.126 120.558 120.400 0.053 0.000 2.378 172 D HA -0.145 4.495 4.640 -0.001 0.000 0.222 172 D C 2.029 178.351 176.300 0.037 0.000 0.980 172 D CA 0.275 54.306 54.000 0.051 0.000 0.907 172 D CB -0.765 40.055 40.800 0.034 0.000 0.899 172 D HN 0.358 nan 8.370 nan 0.000 0.527 173 L N -0.260 120.976 121.223 0.021 0.000 2.592 173 L HA 0.188 4.527 4.340 -0.001 0.000 0.227 173 L C 0.480 177.343 176.870 -0.011 0.000 1.127 173 L CA -0.259 54.584 54.840 0.006 0.000 0.884 173 L CB 0.278 42.337 42.059 -0.000 0.000 1.065 173 L HN 0.032 nan 8.230 nan 0.000 0.457 174 C N -0.012 119.283 119.300 -0.008 0.000 2.335 174 C HA 0.568 5.028 4.460 -0.001 0.000 0.363 174 C C 0.572 175.541 174.990 -0.034 0.000 1.198 174 C CA -1.059 57.932 59.018 -0.045 0.000 2.279 174 C CB 1.298 28.999 27.740 -0.066 0.000 2.334 174 C HN 0.271 nan 8.230 nan 0.000 0.559 175 I N -0.084 120.434 120.570 -0.086 0.000 3.237 175 I HA 0.897 5.067 4.170 -0.001 0.000 0.308 175 I C 0.020 176.025 176.117 -0.186 0.000 1.093 175 I CA -0.186 61.055 61.300 -0.099 0.000 1.001 175 I CB 2.025 39.965 38.000 -0.100 0.000 1.245 175 I HN 0.721 nan 8.210 nan 0.000 0.485 176 T N -1.986 112.425 114.554 -0.239 0.000 2.831 176 T HA 0.317 4.666 4.350 -0.001 0.000 0.287 176 T C 0.929 175.385 174.700 -0.407 0.000 1.070 176 T CA -0.018 61.877 62.100 -0.342 0.000 1.010 176 T CB 1.134 69.769 68.868 -0.388 0.000 1.264 176 T HN 0.874 nan 8.240 nan 0.000 0.532 177 S N 1.221 116.633 115.700 -0.479 0.000 2.387 177 S HA -0.243 4.226 4.470 -0.001 0.000 0.230 177 S C 1.710 176.162 174.600 -0.248 0.000 1.035 177 S CA 1.563 59.411 58.200 -0.587 0.000 1.014 177 S CB -1.153 61.861 63.200 -0.309 0.000 0.836 177 S HN 0.702 nan 8.310 nan 0.000 0.466 178 N N 2.276 120.829 118.700 -0.245 0.000 2.021 178 N HA -0.147 4.592 4.740 -0.001 0.000 0.198 178 N C 1.713 177.136 175.510 -0.146 0.000 1.041 178 N CA 2.112 54.970 53.050 -0.319 0.000 0.862 178 N CB -0.684 37.168 38.487 -1.058 0.000 1.048 178 N HN 0.615 nan 8.380 nan 0.000 0.427 179 E N 0.476 120.549 120.200 -0.212 0.000 2.208 179 E HA 0.109 4.459 4.350 -0.001 0.000 0.193 179 E C 1.899 178.601 176.600 0.170 0.000 0.988 179 E CA 0.759 57.215 56.400 0.093 0.000 0.828 179 E CB -0.276 29.443 29.700 0.032 0.000 0.763 179 E HN 0.377 nan 8.360 nan 0.000 0.478 180 A N 0.388 123.183 122.820 -0.042 0.000 1.940 180 A HA -0.182 4.137 4.320 -0.001 0.000 0.219 180 A C 1.655 179.307 177.584 0.115 0.000 1.176 180 A CA 1.139 53.149 52.037 -0.046 0.000 0.631 180 A CB -0.819 17.831 19.000 -0.584 0.000 0.814 180 A HN 0.255 nan 8.150 nan 0.000 0.446 181 F N -2.115 117.907 119.950 0.119 0.000 2.494 181 F HA -0.067 4.460 4.527 0.000 0.000 0.298 181 F C 0.999 176.516 175.800 -0.471 0.000 1.106 181 F CA 0.999 58.924 58.000 -0.124 0.000 1.452 181 F CB -0.300 38.558 39.000 -0.237 0.000 1.085 181 F HN 0.350 nan 8.300 nan 0.000 0.569 182 Y N -1.274 119.271 120.300 0.409 0.000 2.707 182 Y HA 0.323 4.872 4.550 -0.002 0.000 0.249 182 Y C 0.377 176.475 175.900 0.330 0.000 1.166 182 Y CA -0.937 57.368 58.100 0.342 0.000 1.184 182 Y CB -0.266 38.392 38.460 0.330 0.000 1.240 182 Y HN -0.265 nan 8.280 nan 0.000 0.547 183 L N 1.231 122.735 121.223 0.468 0.000 2.525 183 L HA -0.067 4.272 4.340 -0.001 0.000 0.278 183 L C 1.465 178.610 176.870 0.459 0.000 1.218 183 L CA 0.394 55.462 54.840 0.379 0.000 0.878 183 L CB 0.643 42.855 42.059 0.254 0.000 1.127 183 L HN 0.203 nan 8.230 nan 0.000 0.492 184 D N 1.543 122.099 120.400 0.260 0.000 2.178 184 D HA -0.095 4.545 4.640 -0.001 0.000 0.202 184 D C 0.202 176.659 176.300 0.260 0.000 0.974 184 D CA 1.131 55.276 54.000 0.242 0.000 0.841 184 D CB 0.487 41.372 40.800 0.142 0.000 0.953 184 D HN 0.680 nan 8.370 nan 0.000 0.478 185 E N -1.480 118.748 120.200 0.047 0.000 2.413 185 E HA 0.594 4.944 4.350 -0.001 0.000 0.277 185 E C -1.345 174.790 176.600 -0.775 0.000 0.958 185 E CA -1.338 54.975 56.400 -0.145 0.000 0.779 185 E CB 1.187 30.856 29.700 -0.050 0.000 1.278 185 E HN -0.030 nan 8.360 nan 0.000 0.456 186 A N 2.253 124.524 122.820 -0.916 0.000 2.450 186 A HA 0.384 4.704 4.320 -0.001 0.000 0.255 186 A C -1.951 175.312 177.584 -0.536 0.000 1.096 186 A CA -1.067 50.352 52.037 -1.030 0.000 0.778 186 A CB -0.469 18.280 19.000 -0.418 0.000 1.031 186 A HN 0.453 nan 8.150 nan 0.000 0.494 187 P HA 0.103 nan 4.420 nan 0.000 0.271 187 P C 0.184 177.347 177.300 -0.227 0.000 1.216 187 P CA -0.142 62.718 63.100 -0.400 0.000 0.771 187 P CB 1.095 32.456 31.700 -0.566 0.000 0.864 188 K N 3.330 123.650 120.400 -0.134 0.000 2.062 188 K HA -0.027 4.293 4.320 -0.001 0.000 0.205 188 K C 0.531 177.110 176.600 -0.035 0.000 1.051 188 K CA 0.864 57.114 56.287 -0.062 0.000 0.941 188 K CB 0.246 32.720 32.500 -0.044 0.000 0.719 188 K HN 0.385 nan 8.250 nan 0.000 0.440 189 R N 0.145 120.626 120.500 -0.033 0.000 2.476 189 R HA 0.470 4.809 4.340 -0.001 0.000 0.305 189 R C -1.565 174.799 176.300 0.107 0.000 0.965 189 R CA -0.543 55.587 56.100 0.051 0.000 0.867 189 R CB 2.156 32.461 30.300 0.008 0.000 1.176 189 R HN 0.129 nan 8.270 nan 0.000 0.447 190 A N 3.120 126.014 122.820 0.124 0.000 2.414 190 A HA 0.593 4.912 4.320 -0.001 0.000 0.306 190 A C -1.622 175.900 177.584 -0.104 0.000 1.054 190 A CA -0.662 51.341 52.037 -0.056 0.000 0.724 190 A CB 1.521 20.337 19.000 -0.305 0.000 1.267 190 A HN 0.528 nan 8.150 nan 0.000 0.418 191 L N 2.250 123.198 121.223 -0.458 0.000 2.298 191 L HA 0.645 4.984 4.340 -0.001 0.000 0.284 191 L C -1.012 175.711 176.870 -0.244 0.000 1.013 191 L CA -0.273 54.211 54.840 -0.593 0.000 0.824 191 L CB 0.911 42.237 42.059 -1.221 0.000 1.221 191 L HN 0.627 nan 8.230 nan 0.000 0.418 192 C N 5.087 124.339 119.300 -0.081 0.000 2.255 192 C HA 0.586 5.045 4.460 -0.001 0.000 0.326 192 C C 0.120 175.095 174.990 -0.026 0.000 1.258 192 C CA -0.916 58.096 59.018 -0.011 0.000 1.676 192 C CB 0.554 28.335 27.740 0.070 0.000 2.314 192 C HN 0.576 nan 8.230 nan 0.000 0.509 193 V N 4.197 124.083 119.914 -0.047 0.000 2.383 193 V HA 0.867 4.987 4.120 -0.001 0.000 0.275 193 V C 0.585 176.681 176.094 0.004 0.000 1.036 193 V CA 0.528 62.821 62.300 -0.012 0.000 0.889 193 V CB 0.701 32.499 31.823 -0.041 0.000 0.985 193 V HN 1.255 nan 8.190 nan 0.000 0.459 194 G N 3.485 112.329 108.800 0.072 0.000 2.435 194 G HA2 0.313 4.272 3.960 -0.001 0.000 0.603 194 G HA3 0.313 4.272 3.960 -0.001 0.000 0.603 194 G C 0.225 175.149 174.900 0.041 0.000 1.496 194 G CA -0.323 44.831 45.100 0.090 0.000 0.896 194 G HN 0.995 nan 8.290 nan 0.000 0.657 195 G N -0.218 108.536 108.800 -0.077 0.000 2.986 195 G HA2 0.561 4.521 3.960 -0.001 0.000 0.213 195 G HA3 0.561 4.521 3.960 -0.001 0.000 0.213 195 G C 1.075 175.779 174.900 -0.327 0.000 1.156 195 G CA 1.202 45.997 45.100 -0.509 0.000 0.763 195 G HN 1.392 nan 8.290 nan 0.000 0.547 196 G N -0.273 108.430 108.800 -0.161 0.000 2.653 196 G HA2 0.286 4.245 3.960 -0.001 0.000 0.265 196 G HA3 0.286 4.245 3.960 -0.001 0.000 0.265 196 G C 0.842 175.710 174.900 -0.053 0.000 1.237 196 G CA 0.073 45.137 45.100 -0.060 0.000 0.946 196 G HN 0.333 nan 8.290 nan 0.000 0.522 197 Y N -0.954 119.325 120.300 -0.036 0.000 2.181 197 Y HA -0.054 4.495 4.550 -0.001 0.000 0.288 197 Y C 2.379 178.272 175.900 -0.012 0.000 1.146 197 Y CA 1.331 59.389 58.100 -0.070 0.000 1.164 197 Y CB -0.467 37.963 38.460 -0.050 0.000 0.982 197 Y HN 0.239 nan 8.280 nan 0.000 0.515 198 I N 0.335 120.499 120.570 -0.675 0.000 2.163 198 I HA -0.319 3.850 4.170 -0.001 0.000 0.243 198 I C 2.884 178.980 176.117 -0.035 0.000 1.085 198 I CA 1.811 62.907 61.300 -0.341 0.000 1.347 198 I CB -0.629 37.145 38.000 -0.377 0.000 1.044 198 I HN 0.417 nan 8.210 nan 0.000 0.408 199 S N 0.906 116.557 115.700 -0.082 0.000 2.359 199 S HA -0.154 4.315 4.470 -0.001 0.000 0.224 199 S C 2.049 176.650 174.600 0.002 0.000 1.035 199 S CA 1.281 59.468 58.200 -0.021 0.000 1.018 199 S CB -0.125 63.044 63.200 -0.051 0.000 0.876 199 S HN 0.235 nan 8.310 nan 0.000 0.448 200 I N 1.830 122.378 120.570 -0.036 0.000 2.226 200 I HA -0.097 4.072 4.170 -0.001 0.000 0.245 200 I C 2.397 178.485 176.117 -0.048 0.000 1.100 200 I CA 1.334 62.608 61.300 -0.044 0.000 1.374 200 I CB -1.712 36.242 38.000 -0.076 0.000 1.057 200 I HN 0.447 nan 8.210 nan 0.000 0.413 201 E N 0.249 120.420 120.200 -0.049 0.000 2.077 201 E HA -0.210 4.139 4.350 -0.001 0.000 0.193 201 E C 2.248 178.672 176.600 -0.294 0.000 0.989 201 E CA 1.229 57.553 56.400 -0.126 0.000 0.800 201 E CB -0.220 29.427 29.700 -0.089 0.000 0.746 201 E HN 0.329 nan 8.360 nan 0.000 0.452 202 F N 0.812 120.618 119.950 -0.241 0.000 2.234 202 F HA -0.096 4.431 4.527 -0.001 0.000 0.299 202 F C 2.381 177.909 175.800 -0.452 0.000 1.087 202 F CA 0.974 58.689 58.000 -0.475 0.000 1.340 202 F CB -0.341 38.342 39.000 -0.529 0.000 1.031 202 F HN -0.005 nan 8.300 nan 0.000 0.500 203 A N 0.081 122.888 122.820 -0.022 0.000 1.933 203 A HA -0.094 4.225 4.320 -0.001 0.000 0.218 203 A C 2.548 180.154 177.584 0.036 0.000 1.175 203 A CA 1.798 53.874 52.037 0.066 0.000 0.628 203 A CB -1.555 17.480 19.000 0.058 0.000 0.814 203 A HN 0.405 nan 8.150 nan 0.000 0.444 204 G N -0.077 108.702 108.800 -0.037 0.000 2.402 204 G HA2 -0.145 3.815 3.960 -0.001 0.000 0.216 204 G HA3 -0.145 3.815 3.960 -0.001 0.000 0.216 204 G C 1.533 176.435 174.900 0.004 0.000 1.162 204 G CA 1.042 46.131 45.100 -0.019 0.000 0.777 204 G HN 0.466 nan 8.290 nan 0.000 0.539 205 I N 0.026 120.536 120.570 -0.101 0.000 2.142 205 I HA -0.133 4.037 4.170 -0.001 0.000 0.240 205 I C 2.454 178.712 176.117 0.235 0.000 1.078 205 I CA 0.916 62.208 61.300 -0.014 0.000 1.343 205 I CB -0.257 37.555 38.000 -0.312 0.000 1.046 205 I HN 0.035 nan 8.210 nan 0.000 0.405 206 F N 0.691 120.769 119.950 0.214 0.000 2.171 206 F HA -0.217 4.310 4.527 -0.001 0.000 0.300 206 F C 2.344 178.223 175.800 0.132 0.000 1.090 206 F CA 1.207 59.300 58.000 0.155 0.000 1.293 206 F CB -1.491 37.550 39.000 0.069 0.000 1.013 206 F HN 0.228 nan 8.300 nan 0.000 0.486 207 N N 0.218 119.081 118.700 0.273 0.000 2.223 207 N HA -0.164 4.575 4.740 -0.001 0.000 0.185 207 N C 1.900 177.490 175.510 0.134 0.000 1.016 207 N CA 1.044 54.193 53.050 0.166 0.000 0.863 207 N CB 0.005 38.553 38.487 0.102 0.000 0.983 207 N HN 0.268 nan 8.380 nan 0.000 0.429 208 A N -0.316 122.595 122.820 0.152 0.000 1.903 208 A HA -0.037 4.283 4.320 -0.001 0.000 0.213 208 A C 1.272 178.842 177.584 -0.023 0.000 1.185 208 A CA 0.721 52.782 52.037 0.040 0.000 0.628 208 A CB -0.557 18.446 19.000 0.006 0.000 0.830 208 A HN 0.418 nan 8.150 nan 0.000 0.446 209 Y N 1.062 121.493 120.300 0.218 0.000 2.490 209 Y HA 0.100 4.650 4.550 -0.001 0.000 0.281 209 Y C 1.055 177.051 175.900 0.160 0.000 1.174 209 Y CA 0.269 58.524 58.100 0.258 0.000 1.295 209 Y CB 0.001 38.767 38.460 0.510 0.000 1.062 209 Y HN 0.342 nan 8.280 nan 0.000 0.522 210 K N 0.963 121.487 120.400 0.206 0.000 2.355 210 K HA 0.452 4.771 4.320 -0.001 0.000 0.270 210 K C 0.192 176.834 176.600 0.070 0.000 1.003 210 K CA -0.210 56.136 56.287 0.100 0.000 0.957 210 K CB 0.796 33.341 32.500 0.076 0.000 0.939 210 K HN 0.020 nan 8.250 nan 0.000 0.482 211 A N 2.875 125.719 122.820 0.039 0.000 2.511 211 A HA 0.016 4.335 4.320 -0.001 0.000 0.242 211 A C 0.235 177.835 177.584 0.027 0.000 1.069 211 A CA -0.245 51.812 52.037 0.033 0.000 0.763 211 A CB 0.013 19.022 19.000 0.014 0.000 1.001 211 A HN 0.886 nan 8.150 nan 0.000 0.498 212 R N 1.385 121.901 120.500 0.026 0.000 2.537 212 R HA 0.244 4.584 4.340 -0.001 0.000 0.281 212 R C 1.301 177.611 176.300 0.016 0.000 0.988 212 R CA 1.591 57.704 56.100 0.022 0.000 1.077 212 R CB -0.191 30.121 30.300 0.021 0.000 0.932 212 R HN 1.760 nan 8.270 nan 0.000 0.409 213 G N 2.251 111.060 108.800 0.015 0.000 2.176 213 G HA2 -0.237 3.722 3.960 -0.001 0.000 0.232 213 G HA3 -0.237 3.722 3.960 -0.001 0.000 0.232 213 G C 0.424 175.329 174.900 0.008 0.000 0.986 213 G CA -0.104 45.002 45.100 0.009 0.000 0.643 213 G HN 0.978 nan 8.290 nan 0.000 0.522 214 G N -0.933 107.875 108.800 0.013 0.000 2.525 214 G HA2 0.569 4.529 3.960 -0.001 0.000 0.276 214 G HA3 0.569 4.529 3.960 -0.001 0.000 0.276 214 G C -0.097 174.818 174.900 0.024 0.000 1.388 214 G CA 0.934 46.042 45.100 0.013 0.000 1.050 214 G HN 1.097 nan 8.290 nan 0.000 0.520 215 Q N -2.183 117.641 119.800 0.040 0.000 2.403 215 Q HA 0.471 4.811 4.340 -0.001 0.000 0.267 215 Q C -1.634 174.428 176.000 0.105 0.000 0.991 215 Q CA -0.495 55.345 55.803 0.061 0.000 0.906 215 Q CB 2.013 30.780 28.738 0.048 0.000 1.422 215 Q HN 0.481 nan 8.270 nan 0.000 0.400 216 V N 3.562 123.543 119.914 0.111 0.000 2.448 216 V HA 0.588 4.707 4.120 -0.001 0.000 0.295 216 V C -0.947 175.222 176.094 0.125 0.000 1.025 216 V CA -0.655 61.727 62.300 0.137 0.000 0.859 216 V CB 1.952 33.868 31.823 0.155 0.000 0.988 216 V HN 0.783 nan 8.190 nan 0.000 0.431 217 D N 3.330 123.815 120.400 0.142 0.000 2.248 217 D HA 0.650 5.290 4.640 -0.001 0.000 0.246 217 D C -0.902 175.428 176.300 0.050 0.000 1.027 217 D CA -0.274 53.794 54.000 0.114 0.000 0.853 217 D CB 2.354 43.283 40.800 0.215 0.000 1.243 217 D HN 0.349 nan 8.370 nan 0.000 0.462 218 L N 1.663 122.910 121.223 0.040 0.000 2.349 218 L HA 0.718 5.057 4.340 -0.001 0.000 0.278 218 L C -1.238 175.656 176.870 0.039 0.000 0.996 218 L CA -0.681 54.178 54.840 0.032 0.000 0.825 218 L CB 1.376 43.450 42.059 0.025 0.000 1.243 218 L HN 0.416 nan 8.230 nan 0.000 0.412 219 A N 4.524 127.379 122.820 0.058 0.000 2.303 219 A HA 0.665 4.985 4.320 -0.001 0.000 0.320 219 A C -1.878 175.792 177.584 0.143 0.000 1.192 219 A CA -0.392 51.692 52.037 0.078 0.000 0.821 219 A CB 0.671 19.755 19.000 0.140 0.000 1.188 219 A HN 0.672 nan 8.150 nan 0.000 0.492 220 Y N 2.471 122.749 120.300 -0.036 0.000 2.406 220 Y HA 0.441 4.990 4.550 -0.001 0.000 0.340 220 Y C 1.141 176.998 175.900 -0.072 0.000 0.975 220 Y CA -1.386 56.684 58.100 -0.049 0.000 1.056 220 Y CB 1.728 40.151 38.460 -0.060 0.000 1.210 220 Y HN 0.833 nan 8.280 nan 0.000 0.448 221 R N 2.495 122.597 120.500 -0.663 0.000 2.148 221 R HA 0.178 4.518 4.340 -0.001 0.000 0.227 221 R C 0.905 176.704 176.300 -0.836 0.000 1.103 221 R CA 0.942 56.704 56.100 -0.563 0.000 0.983 221 R CB -0.329 29.764 30.300 -0.344 0.000 0.874 221 R HN 0.663 nan 8.270 nan 0.000 0.451 222 G N 0.302 108.078 108.800 -1.707 0.000 2.525 222 G HA2 -0.019 3.941 3.960 -0.001 0.000 0.287 222 G HA3 -0.019 3.941 3.960 -0.001 0.000 0.287 222 G C -0.526 173.954 174.900 -0.699 0.000 1.350 222 G CA -0.005 44.449 45.100 -1.077 0.000 1.039 222 G HN 0.125 nan 8.290 nan 0.000 0.513 223 D N -1.670 118.546 120.400 -0.308 0.000 2.162 223 D HA 0.060 4.699 4.640 -0.001 0.000 0.203 223 D C 0.898 177.239 176.300 0.068 0.000 0.967 223 D CA 0.787 54.683 54.000 -0.174 0.000 0.840 223 D CB 0.084 40.927 40.800 0.072 0.000 0.972 223 D HN 0.182 nan 8.370 nan 0.000 0.482 224 M N 0.455 120.178 119.600 0.206 0.000 2.421 224 M HA 0.286 4.765 4.480 -0.001 0.000 0.287 224 M C -1.000 175.297 176.300 -0.004 0.000 1.183 224 M CA -0.937 54.438 55.300 0.126 0.000 0.916 224 M CB 2.158 34.801 32.600 0.072 0.000 1.701 224 M HN -0.002 nan 8.290 nan 0.000 0.470 225 I N 1.264 121.755 120.570 -0.130 0.000 3.060 225 I HA 0.224 4.394 4.170 -0.001 0.000 0.285 225 I C 0.086 176.058 176.117 -0.241 0.000 1.190 225 I CA -0.607 60.477 61.300 -0.361 0.000 1.363 225 I CB 0.447 38.312 38.000 -0.225 0.000 1.396 225 I HN 0.931 nan 8.210 nan 0.000 0.607 226 L N 0.748 121.819 121.223 -0.252 0.000 3.608 226 L HA -0.176 4.164 4.340 -0.001 0.000 0.422 226 L C 0.726 177.697 176.870 0.167 0.000 1.260 226 L CA 0.316 55.124 54.840 -0.052 0.000 0.889 226 L CB -1.359 40.584 42.059 -0.193 0.000 1.821 226 L HN 0.826 nan 8.230 nan 0.000 0.884 227 R N 0.642 121.156 120.500 0.022 0.000 2.523 227 R HA 0.150 4.489 4.340 -0.001 0.000 0.281 227 R C 1.436 177.816 176.300 0.133 0.000 0.969 227 R CA 1.607 57.752 56.100 0.075 0.000 1.093 227 R CB 0.205 30.540 30.300 0.059 0.000 0.917 227 R HN 0.527 nan 8.270 nan 0.000 0.408 228 G N 2.980 111.812 108.800 0.054 0.000 2.232 228 G HA2 -0.270 3.689 3.960 -0.001 0.000 0.226 228 G HA3 -0.270 3.689 3.960 -0.001 0.000 0.226 228 G C -0.175 174.569 174.900 -0.261 0.000 0.996 228 G CA -0.172 44.868 45.100 -0.100 0.000 0.626 228 G HN 0.505 nan 8.290 nan 0.000 0.509 229 F N 1.565 121.497 119.950 -0.030 0.000 2.411 229 F HA 0.531 5.058 4.527 -0.001 0.000 0.324 229 F C 0.815 176.556 175.800 -0.098 0.000 1.086 229 F CA -0.722 57.250 58.000 -0.048 0.000 1.028 229 F CB 0.608 39.584 39.000 -0.041 0.000 1.284 229 F HN 0.002 nan 8.300 nan 0.000 0.501 230 D N 0.735 121.136 120.400 0.001 0.000 2.586 230 D HA -0.094 4.545 4.640 -0.001 0.000 0.234 230 D C 0.914 177.211 176.300 -0.006 0.000 1.132 230 D CA 0.405 54.323 54.000 -0.136 0.000 0.860 230 D CB 1.025 41.691 40.800 -0.223 0.000 1.159 230 D HN 0.530 nan 8.370 nan 0.000 0.490 231 S N 3.589 119.289 115.700 0.000 0.000 2.374 231 S HA -0.175 4.294 4.470 -0.001 0.000 0.227 231 S C 1.564 176.183 174.600 0.032 0.000 1.037 231 S CA 0.792 59.010 58.200 0.030 0.000 1.024 231 S CB 0.059 63.286 63.200 0.044 0.000 0.861 231 S HN 0.569 nan 8.310 nan 0.000 0.456 232 E N 1.146 121.368 120.200 0.037 0.000 2.072 232 E HA 0.024 4.373 4.350 -0.001 0.000 0.190 232 E C 2.125 178.734 176.600 0.016 0.000 0.982 232 E CA 0.592 57.015 56.400 0.038 0.000 0.803 232 E CB -0.362 29.376 29.700 0.062 0.000 0.755 232 E HN 0.467 nan 8.360 nan 0.000 0.453 233 L N 0.218 121.447 121.223 0.009 0.000 2.083 233 L HA -0.133 4.206 4.340 -0.001 0.000 0.209 233 L C 2.576 179.428 176.870 -0.031 0.000 1.083 233 L CA 1.013 55.843 54.840 -0.016 0.000 0.752 233 L CB -0.409 41.645 42.059 -0.007 0.000 0.899 233 L HN 0.048 nan 8.230 nan 0.000 0.433 234 R N 0.242 120.736 120.500 -0.010 0.000 2.081 234 R HA -0.187 4.153 4.340 -0.001 0.000 0.235 234 R C 2.394 178.679 176.300 -0.024 0.000 1.131 234 R CA 1.391 57.477 56.100 -0.025 0.000 0.960 234 R CB -0.242 30.062 30.300 0.006 0.000 0.856 234 R HN 0.270 nan 8.270 nan 0.000 0.436 235 K N 0.565 120.962 120.400 -0.005 0.000 2.025 235 K HA -0.223 4.096 4.320 -0.001 0.000 0.207 235 K C 2.194 178.788 176.600 -0.012 0.000 1.049 235 K CA 1.577 57.863 56.287 -0.001 0.000 0.933 235 K CB 0.092 32.599 32.500 0.012 0.000 0.714 235 K HN -0.045 nan 8.250 nan 0.000 0.438 236 Q N 1.063 120.854 119.800 -0.015 0.000 2.119 236 Q HA -0.129 4.210 4.340 -0.001 0.000 0.201 236 Q C 1.964 177.943 176.000 -0.036 0.000 0.972 236 Q CA 1.236 57.026 55.803 -0.021 0.000 0.847 236 Q CB -0.294 28.429 28.738 -0.025 0.000 0.903 236 Q HN 0.344 nan 8.270 nan 0.000 0.433 237 L N -0.157 121.032 121.223 -0.055 0.000 2.046 237 L HA -0.119 4.221 4.340 -0.001 0.000 0.208 237 L C 1.979 178.812 176.870 -0.062 0.000 1.077 237 L CA 2.327 57.124 54.840 -0.071 0.000 0.747 237 L CB -1.099 40.896 42.059 -0.107 0.000 0.896 237 L HN 0.217 nan 8.230 nan 0.000 0.432 238 T N -0.139 114.383 114.554 -0.055 0.000 2.653 238 T HA -0.195 4.155 4.350 -0.001 0.000 0.268 238 T C 1.709 176.379 174.700 -0.049 0.000 1.035 238 T CA 1.775 63.847 62.100 -0.047 0.000 1.154 238 T CB -0.277 68.574 68.868 -0.029 0.000 0.862 238 T HN 0.415 nan 8.240 nan 0.000 0.441 239 E N 1.390 121.565 120.200 -0.041 0.000 2.110 239 E HA -0.109 4.241 4.350 -0.001 0.000 0.193 239 E C 2.366 178.912 176.600 -0.089 0.000 0.988 239 E CA 1.052 57.422 56.400 -0.050 0.000 0.804 239 E CB -0.331 29.356 29.700 -0.022 0.000 0.745 239 E HN 0.652 nan 8.360 nan 0.000 0.458 240 Q N 0.115 119.879 119.800 -0.061 0.000 2.230 240 Q HA 0.017 4.357 4.340 -0.001 0.000 0.202 240 Q C 2.447 178.357 176.000 -0.151 0.000 0.963 240 Q CA 0.546 56.307 55.803 -0.070 0.000 0.866 240 Q CB 0.003 28.785 28.738 0.074 0.000 0.931 240 Q HN 0.265 nan 8.270 nan 0.000 0.452 241 L N 0.121 121.283 121.223 -0.102 0.000 2.056 241 L HA -0.145 4.195 4.340 -0.001 0.000 0.207 241 L C 2.490 179.289 176.870 -0.118 0.000 1.078 241 L CA 1.111 55.896 54.840 -0.091 0.000 0.749 241 L CB -0.343 41.679 42.059 -0.062 0.000 0.901 241 L HN 0.144 nan 8.230 nan 0.000 0.433 242 R N 0.148 120.576 120.500 -0.119 0.000 2.081 242 R HA -0.142 4.198 4.340 -0.001 0.000 0.235 242 R C 2.419 178.604 176.300 -0.191 0.000 1.131 242 R CA 1.353 57.383 56.100 -0.116 0.000 0.960 242 R CB -0.546 29.700 30.300 -0.089 0.000 0.856 242 R HN 0.344 nan 8.270 nan 0.000 0.436 243 A N 1.179 123.802 122.820 -0.327 0.000 2.024 243 A HA -0.188 4.132 4.320 -0.001 0.000 0.220 243 A C 1.714 178.983 177.584 -0.526 0.000 1.164 243 A CA 1.601 53.301 52.037 -0.561 0.000 0.643 243 A CB -0.373 17.919 19.000 -1.179 0.000 0.806 243 A HN 0.223 nan 8.150 nan 0.000 0.451 244 N N -1.531 116.942 118.700 -0.377 0.000 2.314 244 N HA 0.242 4.981 4.740 -0.001 0.000 0.200 244 N C 0.928 176.386 175.510 -0.086 0.000 1.135 244 N CA 1.080 54.019 53.050 -0.184 0.000 0.835 244 N CB 0.321 38.753 38.487 -0.092 0.000 0.989 244 N HN 0.544 nan 8.380 nan 0.000 0.478 245 G N -0.162 108.584 108.800 -0.091 0.000 2.213 245 G HA2 -0.227 3.732 3.960 -0.001 0.000 0.226 245 G HA3 -0.227 3.732 3.960 -0.001 0.000 0.226 245 G C 0.062 174.951 174.900 -0.017 0.000 0.992 245 G CA -0.149 44.927 45.100 -0.040 0.000 0.632 245 G HN 0.269 nan 8.290 nan 0.000 0.511 246 I N 1.879 122.436 120.570 -0.023 0.000 2.452 246 I HA 0.183 4.352 4.170 -0.001 0.000 0.287 246 I C 0.410 176.524 176.117 -0.006 0.000 1.079 246 I CA -0.598 60.703 61.300 0.002 0.000 1.387 246 I CB 0.911 38.911 38.000 0.000 0.000 1.404 246 I HN 0.130 nan 8.210 nan 0.000 0.522 247 N N 7.210 125.919 118.700 0.016 0.000 2.439 247 N HA 0.127 4.866 4.740 -0.001 0.000 0.243 247 N C -0.890 174.625 175.510 0.008 0.000 1.088 247 N CA -0.228 52.827 53.050 0.009 0.000 0.940 247 N CB 0.709 39.210 38.487 0.023 0.000 1.180 247 N HN 0.282 nan 8.380 nan 0.000 0.505 248 V N 5.449 125.360 119.914 -0.005 0.000 2.389 248 V HA 0.262 4.382 4.120 -0.001 0.000 0.264 248 V C 0.548 176.641 176.094 -0.002 0.000 1.049 248 V CA -0.372 61.928 62.300 0.000 0.000 0.932 248 V CB 0.034 31.854 31.823 -0.005 0.000 1.011 248 V HN 0.489 nan 8.190 nan 0.000 0.475 249 R N 3.394 123.890 120.500 -0.007 0.000 2.247 249 R HA 0.428 4.768 4.340 -0.001 0.000 0.329 249 R C 0.401 176.695 176.300 -0.011 0.000 1.014 249 R CA -0.375 55.700 56.100 -0.041 0.000 0.907 249 R CB 1.103 31.325 30.300 -0.130 0.000 1.146 249 R HN 0.823 nan 8.270 nan 0.000 0.499 250 T N -1.607 112.960 114.554 0.022 0.000 2.847 250 T HA 0.157 4.507 4.350 -0.001 0.000 0.279 250 T C 0.322 175.022 174.700 0.000 0.000 0.984 250 T CA -0.687 61.420 62.100 0.012 0.000 0.988 250 T CB 0.530 69.426 68.868 0.046 0.000 1.040 250 T HN 0.835 nan 8.240 nan 0.000 0.528 251 H N -1.871 117.145 119.070 -0.091 0.000 2.713 251 H HA -0.078 4.477 4.556 -0.001 0.000 0.311 251 H C -0.345 174.923 175.328 -0.101 0.000 1.175 251 H CA 1.107 57.090 56.048 -0.109 0.000 1.143 251 H CB -1.325 28.394 29.762 -0.072 0.000 1.434 251 H HN 0.759 nan 8.280 nan 0.000 0.418 252 E N 0.460 120.615 120.200 -0.075 0.000 2.246 252 E HA 0.564 4.913 4.350 -0.001 0.000 0.266 252 E C -1.125 175.492 176.600 0.028 0.000 0.880 252 E CA -1.010 55.357 56.400 -0.054 0.000 0.762 252 E CB 1.194 30.802 29.700 -0.154 0.000 1.180 252 E HN 0.328 nan 8.360 nan 0.000 0.416 253 N N 3.773 122.563 118.700 0.150 0.000 2.369 253 N HA 0.434 5.173 4.740 -0.001 0.000 0.287 253 N C -2.895 172.769 175.510 0.257 0.000 1.067 253 N CA -1.897 51.250 53.050 0.162 0.000 0.888 253 N CB 2.341 40.856 38.487 0.047 0.000 1.616 253 N HN 0.197 nan 8.380 nan 0.000 0.482 254 P HA 0.152 nan 4.420 nan 0.000 0.271 254 P C -0.473 176.798 177.300 -0.048 0.000 1.216 254 P CA -0.074 62.966 63.100 -0.100 0.000 0.771 254 P CB 1.385 32.955 31.700 -0.215 0.000 0.864 255 A N 4.139 126.921 122.820 -0.064 0.000 1.973 255 A HA 0.144 4.464 4.320 -0.001 0.000 0.210 255 A C 0.711 178.270 177.584 -0.043 0.000 1.200 255 A CA 1.202 53.226 52.037 -0.023 0.000 0.707 255 A CB -0.229 18.774 19.000 0.006 0.000 0.862 255 A HN 0.653 nan 8.150 nan 0.000 0.461 256 K N -1.934 118.416 120.400 -0.082 0.000 2.578 256 K HA 0.609 4.928 4.320 -0.001 0.000 0.269 256 K C -1.754 174.793 176.600 -0.090 0.000 0.941 256 K CA -0.629 55.621 56.287 -0.062 0.000 0.847 256 K CB 1.633 34.119 32.500 -0.022 0.000 1.397 256 K HN -0.062 nan 8.250 nan 0.000 0.422 257 V N 1.745 121.624 119.914 -0.059 0.000 2.604 257 V HA 0.722 4.841 4.120 -0.001 0.000 0.305 257 V C -0.637 175.457 176.094 -0.000 0.000 1.043 257 V CA -0.196 62.074 62.300 -0.051 0.000 0.888 257 V CB 1.820 33.605 31.823 -0.063 0.000 0.995 257 V HN 1.048 nan 8.190 nan 0.000 0.429 258 T N 0.782 115.358 114.554 0.036 0.000 2.906 258 T HA 0.595 4.945 4.350 -0.001 0.000 0.295 258 T C -0.853 173.876 174.700 0.049 0.000 1.075 258 T CA -0.950 61.177 62.100 0.045 0.000 1.005 258 T CB 2.107 71.008 68.868 0.055 0.000 1.136 258 T HN 0.544 nan 8.240 nan 0.000 0.498 259 K N 1.899 122.315 120.400 0.027 0.000 2.253 259 K HA 0.310 4.629 4.320 -0.001 0.000 0.277 259 K C -0.141 176.466 176.600 0.011 0.000 1.053 259 K CA -0.662 55.637 56.287 0.020 0.000 0.892 259 K CB 0.359 32.865 32.500 0.010 0.000 1.102 259 K HN 0.522 nan 8.250 nan 0.000 0.469 260 N N 1.915 120.624 118.700 0.014 0.000 2.354 260 N HA 0.013 4.752 4.740 -0.001 0.000 0.246 260 N C 0.919 176.423 175.510 -0.010 0.000 1.285 260 N CA 0.229 53.276 53.050 -0.005 0.000 0.925 260 N CB 0.965 39.451 38.487 -0.001 0.000 1.174 260 N HN 0.697 nan 8.380 nan 0.000 0.478 261 A N 0.578 123.387 122.820 -0.018 0.000 1.940 261 A HA -0.198 4.122 4.320 -0.001 0.000 0.219 261 A C 1.136 178.713 177.584 -0.011 0.000 1.176 261 A CA 1.916 53.944 52.037 -0.015 0.000 0.631 261 A CB -0.432 18.557 19.000 -0.019 0.000 0.814 261 A HN 0.781 nan 8.150 nan 0.000 0.446 262 D N -2.232 118.160 120.400 -0.012 0.000 2.319 262 D HA 0.294 4.933 4.640 -0.001 0.000 0.230 262 D C 1.127 177.422 176.300 -0.009 0.000 1.094 262 D CA 0.856 54.849 54.000 -0.010 0.000 0.856 262 D CB -0.589 40.203 40.800 -0.013 0.000 0.915 262 D HN 0.773 nan 8.370 nan 0.000 0.517 263 G N 0.132 108.928 108.800 -0.006 0.000 2.199 263 G HA2 -0.300 3.660 3.960 -0.001 0.000 0.254 263 G HA3 -0.300 3.660 3.960 -0.001 0.000 0.254 263 G C 0.600 175.497 174.900 -0.004 0.000 0.982 263 G CA 0.585 45.683 45.100 -0.004 0.000 0.632 263 G HN 0.778 nan 8.290 nan 0.000 0.529 264 T N -1.351 113.202 114.554 -0.003 0.000 2.754 264 T HA 0.664 5.013 4.350 -0.001 0.000 0.286 264 T C 0.283 174.997 174.700 0.024 0.000 0.997 264 T CA -0.133 61.969 62.100 0.003 0.000 0.982 264 T CB 1.506 70.373 68.868 -0.003 0.000 1.027 264 T HN 0.316 nan 8.240 nan 0.000 0.529 265 R N 0.448 120.973 120.500 0.042 0.000 2.346 265 R HA 0.457 4.797 4.340 -0.001 0.000 0.311 265 R C -0.788 175.571 176.300 0.099 0.000 0.983 265 R CA -0.606 55.531 56.100 0.061 0.000 0.880 265 R CB 0.450 30.777 30.300 0.046 0.000 1.100 265 R HN 0.829 nan 8.270 nan 0.000 0.453 266 H N 1.482 120.549 119.070 -0.006 0.000 2.488 266 H HA 0.505 5.061 4.556 -0.001 0.000 0.322 266 H C -0.968 174.337 175.328 -0.038 0.000 1.078 266 H CA -0.450 55.586 56.048 -0.020 0.000 1.260 266 H CB 0.826 30.570 29.762 -0.030 0.000 1.425 266 H HN 0.241 nan 8.280 nan 0.000 0.471 267 V N 6.531 126.144 119.914 -0.503 0.000 2.417 267 V HA 0.265 4.385 4.120 -0.001 0.000 0.291 267 V C -0.546 175.178 176.094 -0.615 0.000 1.024 267 V CA -0.851 61.152 62.300 -0.495 0.000 0.861 267 V CB 1.716 33.231 31.823 -0.514 0.000 0.985 267 V HN 0.592 nan 8.190 nan 0.000 0.436 268 V N 5.786 125.458 119.914 -0.404 0.000 2.347 268 V HA 0.458 4.578 4.120 -0.001 0.000 0.280 268 V C -0.280 175.693 176.094 -0.203 0.000 1.021 268 V CA -0.436 61.745 62.300 -0.198 0.000 0.847 268 V CB 1.014 32.816 31.823 -0.036 0.000 0.990 268 V HN 0.629 nan 8.190 nan 0.000 0.444 269 F N 2.046 121.985 119.950 -0.018 0.000 2.380 269 F HA 0.290 4.816 4.527 -0.001 0.000 0.325 269 F C 1.706 177.505 175.800 -0.001 0.000 1.136 269 F CA -0.303 57.692 58.000 -0.007 0.000 1.171 269 F CB 0.721 39.721 39.000 0.001 0.000 1.230 269 F HN 0.540 nan 8.300 nan 0.000 0.554 270 E N 0.075 120.402 120.200 0.211 0.000 2.267 270 E HA -0.174 4.176 4.350 -0.001 0.000 0.197 270 E C 1.935 178.595 176.600 0.099 0.000 0.998 270 E CA 1.409 57.877 56.400 0.113 0.000 0.830 270 E CB -0.146 29.602 29.700 0.080 0.000 0.751 270 E HN 0.641 nan 8.360 nan 0.000 0.491 271 S N -0.961 114.811 115.700 0.120 0.000 2.489 271 S HA 0.087 4.556 4.470 -0.001 0.000 0.228 271 S C 1.707 176.349 174.600 0.069 0.000 0.995 271 S CA 0.539 58.779 58.200 0.067 0.000 0.934 271 S CB 0.470 63.685 63.200 0.026 0.000 0.771 271 S HN 0.390 nan 8.310 nan 0.000 0.522 272 G N 0.643 109.507 108.800 0.108 0.000 2.218 272 G HA2 -0.012 3.947 3.960 -0.001 0.000 0.216 272 G HA3 -0.012 3.947 3.960 -0.001 0.000 0.216 272 G C 0.257 175.229 174.900 0.119 0.000 0.994 272 G CA -0.138 45.017 45.100 0.092 0.000 0.637 272 G HN 1.155 nan 8.290 nan 0.000 0.505 273 A N 0.125 123.035 122.820 0.151 0.000 2.406 273 A HA 0.662 4.982 4.320 -0.001 0.000 0.243 273 A C 0.357 178.137 177.584 0.328 0.000 1.082 273 A CA 0.657 52.797 52.037 0.171 0.000 0.786 273 A CB 0.335 19.363 19.000 0.048 0.000 1.029 273 A HN 0.515 nan 8.150 nan 0.000 0.495 274 E N -0.805 119.539 120.200 0.241 0.000 2.393 274 E HA 0.698 5.047 4.350 -0.001 0.000 0.273 274 E C -0.884 175.772 176.600 0.093 0.000 0.918 274 E CA -0.754 55.715 56.400 0.115 0.000 0.773 274 E CB 2.407 32.150 29.700 0.072 0.000 1.275 274 E HN 1.068 nan 8.360 nan 0.000 0.451 275 A N 1.592 124.346 122.820 -0.110 0.000 2.590 275 A HA 0.424 4.744 4.320 -0.001 0.000 0.294 275 A C -1.930 175.435 177.584 -0.365 0.000 1.046 275 A CA -0.893 51.046 52.037 -0.163 0.000 0.684 275 A CB 1.433 20.414 19.000 -0.032 0.000 1.279 275 A HN 0.524 nan 8.150 nan 0.000 0.415 276 D N 0.208 120.343 120.400 -0.442 0.000 2.185 276 D HA 0.691 5.331 4.640 -0.001 0.000 0.247 276 D C -1.346 174.572 176.300 -0.637 0.000 1.027 276 D CA 0.580 54.386 54.000 -0.323 0.000 0.861 276 D CB 1.444 42.182 40.800 -0.102 0.000 1.202 276 D HN 0.406 nan 8.370 nan 0.000 0.453 277 Y N -0.258 120.017 120.300 -0.042 0.000 2.588 277 Y HA 0.162 4.711 4.550 -0.001 0.000 0.343 277 Y C 1.038 176.887 175.900 -0.084 0.000 1.065 277 Y CA -0.891 57.169 58.100 -0.065 0.000 1.038 277 Y CB 1.632 40.044 38.460 -0.081 0.000 1.297 277 Y HN 0.157 nan 8.280 nan 0.000 0.467 278 D N 0.276 120.709 120.400 0.054 0.000 2.194 278 D HA 0.061 4.700 4.640 -0.001 0.000 0.204 278 D C -0.356 175.895 176.300 -0.081 0.000 0.964 278 D CA 1.389 55.364 54.000 -0.042 0.000 0.846 278 D CB 0.749 41.486 40.800 -0.104 0.000 0.962 278 D HN 0.096 nan 8.370 nan 0.000 0.490 279 V N 0.912 120.761 119.914 -0.108 0.000 2.808 279 V HA 0.262 4.382 4.120 -0.001 0.000 0.308 279 V C -0.581 175.392 176.094 -0.203 0.000 1.099 279 V CA -0.754 61.430 62.300 -0.193 0.000 0.920 279 V CB 3.122 34.717 31.823 -0.379 0.000 1.014 279 V HN -0.279 nan 8.190 nan 0.000 0.425 280 V N 5.383 125.186 119.914 -0.185 0.000 2.380 280 V HA 0.483 4.603 4.120 -0.001 0.000 0.286 280 V C -0.214 175.771 176.094 -0.181 0.000 1.015 280 V CA -0.276 61.890 62.300 -0.223 0.000 0.834 280 V CB 1.511 33.215 31.823 -0.198 0.000 1.009 280 V HN 0.888 nan 8.190 nan 0.000 0.428 281 M N 6.193 125.689 119.600 -0.173 0.000 2.205 281 M HA 0.583 5.062 4.480 -0.001 0.000 0.344 281 M C -1.363 174.838 176.300 -0.166 0.000 1.085 281 M CA -0.549 54.655 55.300 -0.160 0.000 1.001 281 M CB 1.178 33.712 32.600 -0.111 0.000 1.626 281 M HN 0.493 nan 8.290 nan 0.000 0.442 282 L N 5.404 126.504 121.223 -0.205 0.000 2.260 282 L HA 0.575 4.915 4.340 -0.001 0.000 0.289 282 L C 0.001 176.733 176.870 -0.231 0.000 1.057 282 L CA -0.539 54.176 54.840 -0.208 0.000 0.811 282 L CB 1.063 42.958 42.059 -0.273 0.000 1.184 282 L HN 0.890 nan 8.230 nan 0.000 0.429 283 A N 5.019 127.739 122.820 -0.167 0.000 3.317 283 A HA 0.422 4.742 4.320 -0.001 0.000 0.307 283 A C 0.556 178.077 177.584 -0.106 0.000 1.003 283 A CA -0.419 51.519 52.037 -0.165 0.000 0.882 283 A CB -0.041 18.866 19.000 -0.156 0.000 1.136 283 A HN 0.860 nan 8.150 nan 0.000 0.488 284 I N -2.808 117.707 120.570 -0.092 0.000 3.956 284 I HA 0.626 4.796 4.170 -0.001 0.000 0.333 284 I C 0.622 176.735 176.117 -0.008 0.000 1.302 284 I CA 0.162 61.445 61.300 -0.027 0.000 1.122 284 I CB 0.601 38.593 38.000 -0.014 0.000 1.013 284 I HN 0.469 nan 8.210 nan 0.000 0.405 285 G N 1.253 110.032 108.800 -0.035 0.000 2.339 285 G HA2 0.305 4.265 3.960 -0.001 0.000 0.302 285 G HA3 0.305 4.265 3.960 -0.001 0.000 0.302 285 G C -1.617 173.280 174.900 -0.005 0.000 1.425 285 G CA -1.109 43.991 45.100 -0.000 0.000 0.899 285 G HN 0.139 nan 8.290 nan 0.000 0.619 286 R N 0.002 120.523 120.500 0.035 0.000 2.451 286 R HA 0.558 4.898 4.340 -0.001 0.000 0.307 286 R C -0.470 175.893 176.300 0.105 0.000 0.965 286 R CA -0.710 55.428 56.100 0.063 0.000 0.865 286 R CB 2.268 32.608 30.300 0.066 0.000 1.174 286 R HN 0.393 nan 8.270 nan 0.000 0.455 287 V N 5.025 125.025 119.914 0.144 0.000 2.498 287 V HA 0.207 4.326 4.120 -0.001 0.000 0.279 287 V C -2.023 174.166 176.094 0.159 0.000 1.048 287 V CA -2.177 60.213 62.300 0.149 0.000 0.967 287 V CB 1.169 33.096 31.823 0.174 0.000 0.988 287 V HN 0.586 nan 8.190 nan 0.000 0.473 288 P HA 0.054 nan 4.420 nan 0.000 0.261 288 P C -0.132 177.232 177.300 0.107 0.000 1.183 288 P CA 0.220 63.382 63.100 0.104 0.000 0.761 288 P CB 0.229 31.972 31.700 0.072 0.000 0.785 289 R N 2.571 123.137 120.500 0.111 0.000 3.701 289 R HA 0.121 4.461 4.340 -0.001 0.000 0.210 289 R C 0.585 176.912 176.300 0.045 0.000 1.598 289 R CA 0.164 56.314 56.100 0.084 0.000 1.427 289 R CB -0.315 30.044 30.300 0.098 0.000 1.339 289 R HN 0.535 nan 8.270 nan 0.000 0.720 290 S N -0.650 115.072 115.700 0.036 0.000 2.578 290 S HA -0.011 4.458 4.470 -0.001 0.000 0.228 290 S C 1.140 175.746 174.600 0.010 0.000 1.022 290 S CA -0.492 57.721 58.200 0.021 0.000 0.967 290 S CB 0.535 63.748 63.200 0.022 0.000 0.914 290 S HN 0.297 nan 8.310 nan 0.000 0.515 291 Q N 2.558 122.362 119.800 0.007 0.000 2.308 291 Q HA -0.047 4.293 4.340 -0.001 0.000 0.209 291 Q C 1.743 177.732 176.000 -0.019 0.000 0.985 291 Q CA 1.938 57.739 55.803 -0.004 0.000 0.881 291 Q CB -0.691 28.044 28.738 -0.005 0.000 0.917 291 Q HN 0.862 nan 8.270 nan 0.000 0.443 292 T N -4.301 110.240 114.554 -0.022 0.000 3.145 292 T HA 0.305 4.654 4.350 -0.001 0.000 0.281 292 T C 0.937 175.629 174.700 -0.014 0.000 1.003 292 T CA -0.273 61.807 62.100 -0.033 0.000 0.901 292 T CB -0.049 68.784 68.868 -0.059 0.000 1.112 292 T HN 0.111 nan 8.240 nan 0.000 0.535 293 L N 0.539 121.760 121.223 -0.004 0.000 2.591 293 L HA 0.291 4.630 4.340 -0.001 0.000 0.228 293 L C 0.801 177.667 176.870 -0.006 0.000 1.133 293 L CA 0.015 54.855 54.840 0.001 0.000 0.880 293 L CB -0.623 41.437 42.059 0.003 0.000 1.033 293 L HN 0.383 nan 8.230 nan 0.000 0.450 294 Q N -0.208 119.585 119.800 -0.010 0.000 2.463 294 Q HA -0.221 4.118 4.340 -0.001 0.000 0.299 294 Q C 1.103 177.097 176.000 -0.009 0.000 1.353 294 Q CA 0.066 55.862 55.803 -0.011 0.000 0.828 294 Q CB -1.695 27.035 28.738 -0.012 0.000 1.157 294 Q HN 0.537 nan 8.270 nan 0.000 0.436 295 L N 0.585 121.803 121.223 -0.008 0.000 2.083 295 L HA -0.219 4.121 4.340 -0.001 0.000 0.209 295 L C 2.671 179.534 176.870 -0.010 0.000 1.083 295 L CA 1.843 56.677 54.840 -0.009 0.000 0.752 295 L CB -0.568 41.487 42.059 -0.007 0.000 0.899 295 L HN 0.505 nan 8.230 nan 0.000 0.433 296 E N 0.744 120.938 120.200 -0.009 0.000 2.267 296 E HA -0.277 4.073 4.350 -0.001 0.000 0.197 296 E C 1.793 178.388 176.600 -0.009 0.000 0.998 296 E CA 1.251 57.646 56.400 -0.008 0.000 0.830 296 E CB -0.205 29.491 29.700 -0.007 0.000 0.751 296 E HN 0.218 nan 8.360 nan 0.000 0.491 297 K N 0.873 121.268 120.400 -0.009 0.000 2.209 297 K HA 0.041 4.361 4.320 -0.001 0.000 0.204 297 K C 1.691 178.287 176.600 -0.008 0.000 1.048 297 K CA 1.441 57.723 56.287 -0.007 0.000 0.940 297 K CB -0.268 32.228 32.500 -0.007 0.000 0.729 297 K HN 0.279 nan 8.250 nan 0.000 0.451 298 A N -1.566 121.246 122.820 -0.013 0.000 2.431 298 A HA 0.426 4.746 4.320 -0.001 0.000 0.239 298 A C 1.063 178.635 177.584 -0.020 0.000 1.230 298 A CA 0.419 52.444 52.037 -0.019 0.000 0.928 298 A CB 0.031 19.014 19.000 -0.028 0.000 1.006 298 A HN 0.256 nan 8.150 nan 0.000 0.520 299 G N -0.485 108.306 108.800 -0.015 0.000 2.160 299 G HA2 -0.201 3.758 3.960 -0.001 0.000 0.251 299 G HA3 -0.201 3.758 3.960 -0.001 0.000 0.251 299 G C 0.184 175.074 174.900 -0.017 0.000 1.008 299 G CA 0.235 45.326 45.100 -0.014 0.000 0.724 299 G HN 0.832 nan 8.290 nan 0.000 0.514 300 V N 0.674 120.577 119.914 -0.019 0.000 2.521 300 V HA 0.233 4.353 4.120 -0.001 0.000 0.286 300 V C 0.930 177.015 176.094 -0.015 0.000 1.034 300 V CA -0.040 62.247 62.300 -0.021 0.000 1.045 300 V CB 1.166 32.977 31.823 -0.021 0.000 0.974 300 V HN 0.454 nan 8.190 nan 0.000 0.480 301 E N 3.264 123.454 120.200 -0.016 0.000 2.316 301 E HA 0.442 4.792 4.350 -0.001 0.000 0.275 301 E C -0.845 175.751 176.600 -0.008 0.000 1.029 301 E CA -0.204 56.190 56.400 -0.011 0.000 0.871 301 E CB 1.547 31.241 29.700 -0.011 0.000 1.022 301 E HN 0.472 nan 8.360 nan 0.000 0.418 302 V N 2.061 121.973 119.914 -0.003 0.000 2.876 302 V HA 0.510 4.630 4.120 -0.001 0.000 0.312 302 V C 0.023 176.120 176.094 0.005 0.000 1.085 302 V CA -0.856 61.445 62.300 0.002 0.000 0.945 302 V CB 1.895 33.721 31.823 0.005 0.000 1.017 302 V HN 0.841 nan 8.190 nan 0.000 0.428 303 A N 2.550 125.375 122.820 0.008 0.000 2.280 303 A HA 0.401 4.720 4.320 -0.001 0.000 0.268 303 A C 1.326 178.919 177.584 0.014 0.000 1.111 303 A CA 0.166 52.209 52.037 0.010 0.000 0.814 303 A CB 0.146 19.153 19.000 0.011 0.000 1.093 303 A HN 0.962 nan 8.150 nan 0.000 0.498 304 K N 0.189 120.598 120.400 0.015 0.000 2.103 304 K HA -0.195 4.124 4.320 -0.001 0.000 0.207 304 K C 1.230 177.844 176.600 0.024 0.000 1.048 304 K CA 1.963 58.260 56.287 0.017 0.000 0.930 304 K CB -0.172 32.339 32.500 0.017 0.000 0.716 304 K HN 0.835 nan 8.250 nan 0.000 0.444 305 N N -0.498 118.218 118.700 0.028 0.000 2.449 305 N HA -0.011 4.729 4.740 -0.001 0.000 0.191 305 N C 0.863 176.398 175.510 0.042 0.000 1.161 305 N CA 1.121 54.193 53.050 0.037 0.000 0.863 305 N CB 0.430 38.942 38.487 0.041 0.000 0.980 305 N HN 0.392 nan 8.380 nan 0.000 0.458 306 G N -1.255 107.565 108.800 0.033 0.000 2.195 306 G HA2 -0.211 3.749 3.960 -0.001 0.000 0.246 306 G HA3 -0.211 3.749 3.960 -0.001 0.000 0.246 306 G C 0.242 175.161 174.900 0.033 0.000 0.984 306 G CA 0.131 45.252 45.100 0.034 0.000 0.633 306 G HN 0.820 nan 8.290 nan 0.000 0.525 307 A N 0.561 123.400 122.820 0.031 0.000 2.520 307 A HA 0.577 4.897 4.320 -0.001 0.000 0.245 307 A C 0.701 178.294 177.584 0.016 0.000 1.072 307 A CA 0.203 52.256 52.037 0.026 0.000 0.761 307 A CB 0.069 19.082 19.000 0.022 0.000 1.004 307 A HN 0.794 nan 8.150 nan 0.000 0.499 308 I N 3.060 123.639 120.570 0.015 0.000 2.452 308 I HA 0.048 4.218 4.170 -0.001 0.000 0.287 308 I C 0.480 176.597 176.117 -0.000 0.000 1.079 308 I CA 0.090 61.393 61.300 0.006 0.000 1.387 308 I CB 0.661 38.664 38.000 0.005 0.000 1.404 308 I HN 0.634 nan 8.210 nan 0.000 0.522 309 K N 6.245 126.642 120.400 -0.006 0.000 2.350 309 K HA 0.437 4.757 4.320 -0.001 0.000 0.279 309 K C -0.461 176.130 176.600 -0.014 0.000 1.027 309 K CA -0.319 55.963 56.287 -0.009 0.000 0.969 309 K CB 1.182 33.676 32.500 -0.009 0.000 0.954 309 K HN 0.504 nan 8.250 nan 0.000 0.474 310 V N -1.443 118.464 119.914 -0.011 0.000 3.159 310 V HA 0.420 4.540 4.120 -0.001 0.000 0.308 310 V C -0.910 175.189 176.094 0.008 0.000 1.190 310 V CA -1.218 61.079 62.300 -0.005 0.000 1.037 310 V CB 1.934 33.767 31.823 0.016 0.000 1.060 310 V HN 0.862 nan 8.190 nan 0.000 0.437 311 D N 1.462 121.881 120.400 0.031 0.000 2.529 311 D HA 0.641 5.281 4.640 -0.001 0.000 0.273 311 D C 1.256 177.597 176.300 0.069 0.000 1.197 311 D CA -0.017 54.019 54.000 0.061 0.000 1.070 311 D CB 1.231 42.092 40.800 0.101 0.000 1.134 311 D HN 0.875 nan 8.370 nan 0.000 0.590 312 A N -1.030 121.814 122.820 0.040 0.000 1.978 312 A HA -0.188 4.131 4.320 -0.001 0.000 0.220 312 A C 1.527 178.988 177.584 -0.205 0.000 1.170 312 A CA 1.210 53.182 52.037 -0.108 0.000 0.636 312 A CB -1.153 17.699 19.000 -0.248 0.000 0.810 312 A HN 0.592 nan 8.150 nan 0.000 0.448 313 Y N -0.555 119.833 120.300 0.147 0.000 2.470 313 Y HA 0.255 4.805 4.550 -0.001 0.000 0.284 313 Y C 1.233 177.333 175.900 0.334 0.000 1.188 313 Y CA 0.284 58.516 58.100 0.220 0.000 1.269 313 Y CB -0.062 38.535 38.460 0.228 0.000 1.094 313 Y HN 0.274 nan 8.280 nan 0.000 0.518 314 S N -0.327 115.555 115.700 0.303 0.000 3.361 314 S HA -0.241 4.229 4.470 -0.001 0.000 0.288 314 S C 0.349 175.052 174.600 0.172 0.000 1.269 314 S CA 0.676 59.037 58.200 0.268 0.000 0.976 314 S CB -1.250 62.142 63.200 0.320 0.000 1.162 314 S HN 0.555 nan 8.310 nan 0.000 0.643 315 K N 2.662 123.042 120.400 -0.033 0.000 2.297 315 K HA 0.351 4.671 4.320 -0.001 0.000 0.286 315 K C 1.033 177.479 176.600 -0.255 0.000 1.053 315 K CA 0.305 56.265 56.287 -0.546 0.000 0.940 315 K CB 0.629 32.822 32.500 -0.513 0.000 1.019 315 K HN 0.413 nan 8.250 nan 0.000 0.475 316 T N 0.417 114.815 114.554 -0.259 0.000 2.753 316 T HA -0.005 4.344 4.350 -0.001 0.000 0.309 316 T C 1.421 176.052 174.700 -0.115 0.000 1.043 316 T CA -0.151 61.873 62.100 -0.126 0.000 0.964 316 T CB 0.365 69.180 68.868 -0.090 0.000 1.206 316 T HN 0.748 nan 8.240 nan 0.000 0.528 317 N N -0.304 118.354 118.700 -0.070 0.000 2.309 317 N HA -0.077 4.663 4.740 -0.001 0.000 0.182 317 N C 0.341 175.816 175.510 -0.059 0.000 1.018 317 N CA 0.436 53.454 53.050 -0.053 0.000 0.876 317 N CB -0.734 37.733 38.487 -0.033 0.000 0.972 317 N HN 0.399 nan 8.380 nan 0.000 0.434 318 V N 2.821 122.694 119.914 -0.068 0.000 2.432 318 V HA 0.036 4.156 4.120 -0.001 0.000 0.271 318 V C 0.652 176.695 176.094 -0.084 0.000 1.046 318 V CA -0.425 61.837 62.300 -0.063 0.000 0.945 318 V CB 1.334 33.121 31.823 -0.060 0.000 0.992 318 V HN 0.021 nan 8.190 nan 0.000 0.471 319 D N 3.485 123.849 120.400 -0.060 0.000 2.221 319 D HA -0.148 4.492 4.640 -0.001 0.000 0.204 319 D C 1.660 177.983 176.300 0.038 0.000 0.982 319 D CA 1.540 55.514 54.000 -0.043 0.000 0.857 319 D CB -0.025 40.774 40.800 -0.001 0.000 0.934 319 D HN 0.773 nan 8.370 nan 0.000 0.475 320 N N 0.330 119.053 118.700 0.038 0.000 2.280 320 N HA -0.024 4.715 4.740 -0.001 0.000 0.192 320 N C 0.092 175.772 175.510 0.284 0.000 1.109 320 N CA -0.029 53.110 53.050 0.148 0.000 0.855 320 N CB 0.522 38.901 38.487 -0.179 0.000 0.974 320 N HN 0.159 nan 8.380 nan 0.000 0.482 321 I N 1.351 122.000 120.570 0.131 0.000 2.362 321 I HA 0.305 4.475 4.170 -0.001 0.000 0.289 321 I C -0.970 175.177 176.117 0.051 0.000 0.994 321 I CA -0.833 60.544 61.300 0.130 0.000 1.158 321 I CB 0.817 38.822 38.000 0.010 0.000 1.315 321 I HN -0.160 nan 8.210 nan 0.000 0.451 322 Y N 4.167 124.484 120.300 0.028 0.000 2.549 322 Y HA 0.786 5.336 4.550 -0.000 0.000 0.339 322 Y C 0.144 175.958 175.900 -0.143 0.000 1.053 322 Y CA -0.921 57.148 58.100 -0.050 0.000 1.105 322 Y CB 2.181 40.557 38.460 -0.140 0.000 1.258 322 Y HN 0.545 nan 8.280 nan 0.000 0.478 323 A N 3.102 125.946 122.820 0.040 0.000 2.422 323 A HA 0.868 5.188 4.320 -0.001 0.000 0.302 323 A C -1.171 176.419 177.584 0.011 0.000 1.041 323 A CA -0.593 51.441 52.037 -0.006 0.000 0.708 323 A CB 0.801 19.803 19.000 0.004 0.000 1.257 323 A HN 0.737 nan 8.150 nan 0.000 0.414 324 I N -0.881 119.684 120.570 -0.008 0.000 3.174 324 I HA 0.961 5.130 4.170 -0.001 0.000 0.313 324 I C 0.481 176.626 176.117 0.046 0.000 1.155 324 I CA -0.373 60.946 61.300 0.031 0.000 0.977 324 I CB 2.007 40.018 38.000 0.017 0.000 1.248 324 I HN 1.857 nan 8.210 nan 0.000 0.453 325 G N 2.624 111.468 108.800 0.073 0.000 2.584 325 G HA2 -0.227 3.732 3.960 -0.001 0.000 0.229 325 G HA3 -0.227 3.732 3.960 -0.001 0.000 0.229 325 G C -0.065 174.883 174.900 0.079 0.000 1.320 325 G CA 0.502 45.649 45.100 0.079 0.000 0.891 325 G HN 0.827 nan 8.290 nan 0.000 0.573 326 D N -0.697 119.756 120.400 0.088 0.000 2.221 326 D HA -0.049 4.590 4.640 -0.001 0.000 0.204 326 D C 2.457 178.806 176.300 0.081 0.000 0.982 326 D CA 1.340 55.396 54.000 0.093 0.000 0.857 326 D CB -0.191 40.678 40.800 0.115 0.000 0.934 326 D HN 0.499 nan 8.370 nan 0.000 0.475 327 V N 0.879 120.836 119.914 0.072 0.000 2.720 327 V HA -0.174 3.945 4.120 -0.001 0.000 0.256 327 V C 2.158 178.279 176.094 0.045 0.000 1.082 327 V CA 2.223 64.559 62.300 0.061 0.000 1.101 327 V CB -0.534 31.320 31.823 0.050 0.000 0.693 327 V HN 0.398 nan 8.190 nan 0.000 0.479 328 T N -3.617 110.961 114.554 0.040 0.000 3.100 328 T HA -0.001 4.349 4.350 -0.001 0.000 0.253 328 T C 1.041 175.749 174.700 0.012 0.000 1.118 328 T CA 0.645 62.758 62.100 0.022 0.000 1.058 328 T CB -0.329 68.551 68.868 0.020 0.000 0.953 328 T HN 0.493 nan 8.240 nan 0.000 0.515 329 D N 0.952 121.370 120.400 0.030 0.000 2.701 329 D HA -0.183 4.456 4.640 -0.001 0.000 0.235 329 D C 0.757 177.055 176.300 -0.003 0.000 1.155 329 D CA 0.626 54.643 54.000 0.027 0.000 0.649 329 D CB -0.943 39.875 40.800 0.030 0.000 1.050 329 D HN 0.628 nan 8.370 nan 0.000 0.425 330 R N -1.109 119.377 120.500 -0.023 0.000 1.799 330 R HA 0.423 4.763 4.340 -0.001 0.000 0.150 330 R C 0.341 176.625 176.300 -0.026 0.000 1.953 330 R CA 0.251 56.294 56.100 -0.096 0.000 1.598 330 R CB 0.214 30.366 30.300 -0.246 0.000 1.119 330 R HN 0.008 nan 8.270 nan 0.000 0.479 331 V N 2.614 122.550 119.914 0.038 0.000 2.313 331 V HA 0.243 4.363 4.120 -0.001 0.000 0.278 331 V C -0.006 176.141 176.094 0.088 0.000 1.017 331 V CA -0.192 62.151 62.300 0.072 0.000 0.823 331 V CB 1.365 33.255 31.823 0.112 0.000 1.010 331 V HN 0.401 nan 8.190 nan 0.000 0.443 332 M N 6.747 126.400 119.600 0.088 0.000 3.445 332 M HA 0.344 4.823 4.480 -0.001 0.000 0.224 332 M C -0.865 175.509 176.300 0.123 0.000 1.551 332 M CA 0.737 56.107 55.300 0.116 0.000 1.671 332 M CB -0.559 32.126 32.600 0.142 0.000 1.159 332 M HN 0.467 nan 8.290 nan 0.000 0.547 333 L N -0.601 120.680 121.223 0.097 0.000 2.393 333 L HA 0.381 4.720 4.340 -0.001 0.000 0.260 333 L C 1.126 178.044 176.870 0.080 0.000 1.002 333 L CA -0.583 54.305 54.840 0.081 0.000 0.818 333 L CB 2.343 44.425 42.059 0.039 0.000 1.369 333 L HN 0.220 nan 8.230 nan 0.000 0.412 334 T N 0.669 115.271 114.554 0.080 0.000 2.746 334 T HA -0.066 4.284 4.350 -0.001 0.000 0.267 334 T C -1.206 173.525 174.700 0.052 0.000 1.039 334 T CA 1.706 63.847 62.100 0.070 0.000 1.142 334 T CB -0.499 68.410 68.868 0.069 0.000 0.866 334 T HN 0.450 nan 8.240 nan 0.000 0.444 335 P HA 0.064 nan 4.420 nan 0.000 0.223 335 P C 1.465 178.776 177.300 0.019 0.000 1.151 335 P CA 0.382 63.496 63.100 0.024 0.000 0.787 335 P CB -0.078 31.631 31.700 0.014 0.000 0.788 336 V N 0.231 120.161 119.914 0.026 0.000 2.379 336 V HA -0.210 3.909 4.120 -0.001 0.000 0.245 336 V C 2.442 178.565 176.094 0.048 0.000 1.044 336 V CA 2.143 64.457 62.300 0.022 0.000 1.036 336 V CB -1.634 30.223 31.823 0.057 0.000 0.664 336 V HN 0.091 nan 8.190 nan 0.000 0.453 337 A N 0.101 122.961 122.820 0.068 0.000 1.883 337 A HA -0.206 4.114 4.320 -0.001 0.000 0.217 337 A C 2.186 179.811 177.584 0.068 0.000 1.186 337 A CA 2.074 54.156 52.037 0.075 0.000 0.624 337 A CB -0.572 18.473 19.000 0.076 0.000 0.822 337 A HN 0.501 nan 8.150 nan 0.000 0.444 338 I N -0.167 120.437 120.570 0.056 0.000 2.179 338 I HA -0.271 3.899 4.170 -0.001 0.000 0.242 338 I C 2.561 178.712 176.117 0.057 0.000 1.088 338 I CA 1.479 62.812 61.300 0.055 0.000 1.357 338 I CB -0.464 37.559 38.000 0.038 0.000 1.051 338 I HN 0.475 nan 8.210 nan 0.000 0.409 339 N N 1.098 119.818 118.700 0.034 0.000 2.069 339 N HA -0.232 4.508 4.740 -0.001 0.000 0.191 339 N C 1.744 177.279 175.510 0.042 0.000 1.031 339 N CA 1.719 54.781 53.050 0.019 0.000 0.852 339 N CB 0.012 38.481 38.487 -0.030 0.000 1.018 339 N HN 0.436 nan 8.380 nan 0.000 0.423 340 E N -0.510 119.722 120.200 0.054 0.000 2.110 340 E HA -0.102 4.247 4.350 -0.001 0.000 0.193 340 E C 1.951 178.642 176.600 0.152 0.000 0.988 340 E CA 0.964 57.423 56.400 0.098 0.000 0.804 340 E CB -0.302 29.469 29.700 0.118 0.000 0.745 340 E HN 0.464 nan 8.360 nan 0.000 0.458 341 G N 0.979 109.862 108.800 0.138 0.000 2.432 341 G HA2 -0.226 3.733 3.960 -0.001 0.000 0.219 341 G HA3 -0.226 3.733 3.960 -0.001 0.000 0.219 341 G C 1.623 176.667 174.900 0.240 0.000 1.135 341 G CA 0.793 46.007 45.100 0.189 0.000 0.767 341 G HN 0.338 nan 8.290 nan 0.000 0.550 342 A N 1.001 123.919 122.820 0.163 0.000 1.898 342 A HA 0.456 4.776 4.320 -0.001 0.000 0.214 342 A C 2.789 180.449 177.584 0.125 0.000 1.183 342 A CA 1.793 53.914 52.037 0.139 0.000 0.622 342 A CB -0.688 18.371 19.000 0.097 0.000 0.824 342 A HN 0.661 nan 8.150 nan 0.000 0.444 343 A N -0.536 122.358 122.820 0.123 0.000 1.883 343 A HA -0.096 4.223 4.320 -0.001 0.000 0.217 343 A C 2.053 179.714 177.584 0.128 0.000 1.186 343 A CA 1.740 53.845 52.037 0.113 0.000 0.624 343 A CB -0.848 18.213 19.000 0.101 0.000 0.822 343 A HN 0.843 nan 8.150 nan 0.000 0.444 344 F N 0.994 120.956 119.950 0.019 0.000 2.095 344 F HA -0.176 4.350 4.527 -0.001 0.000 0.298 344 F C 2.087 177.801 175.800 -0.144 0.000 1.104 344 F CA 2.133 60.080 58.000 -0.089 0.000 1.232 344 F CB -0.522 38.427 39.000 -0.085 0.000 0.987 344 F HN 0.018 nan 8.300 nan 0.000 0.475 345 V N 0.695 120.472 119.914 -0.228 0.000 2.358 345 V HA -0.272 3.847 4.120 -0.001 0.000 0.246 345 V C 2.190 178.182 176.094 -0.170 0.000 1.047 345 V CA 2.158 64.310 62.300 -0.246 0.000 1.035 345 V CB -0.803 31.077 31.823 0.095 0.000 0.658 345 V HN 0.295 nan 8.190 nan 0.000 0.452 346 D N 0.089 120.454 120.400 -0.059 0.000 2.084 346 D HA -0.140 4.500 4.640 -0.001 0.000 0.194 346 D C 2.330 178.544 176.300 -0.142 0.000 0.990 346 D CA 1.969 55.951 54.000 -0.030 0.000 0.826 346 D CB -0.437 40.381 40.800 0.029 0.000 0.971 346 D HN 0.388 nan 8.370 nan 0.000 0.453 347 T N 0.326 114.780 114.554 -0.167 0.000 2.607 347 T HA -0.121 4.228 4.350 -0.001 0.000 0.267 347 T C 2.178 176.628 174.700 -0.416 0.000 1.049 347 T CA 1.241 63.223 62.100 -0.197 0.000 1.162 347 T CB -0.431 68.388 68.868 -0.081 0.000 0.863 347 T HN -0.030 nan 8.240 nan 0.000 0.424 348 V N -0.166 119.273 119.914 -0.790 0.000 2.488 348 V HA 0.053 4.173 4.120 -0.001 0.000 0.246 348 V C 1.363 176.713 176.094 -1.242 0.000 1.046 348 V CA 1.367 62.924 62.300 -1.238 0.000 1.053 348 V CB -0.444 30.111 31.823 -2.113 0.000 0.679 348 V HN 0.447 nan 8.190 nan 0.000 0.458 349 F N -1.032 118.598 119.950 -0.533 0.000 2.724 349 F HA 0.600 5.128 4.527 0.000 0.000 0.310 349 F C 1.190 176.626 175.800 -0.606 0.000 1.107 349 F CA 0.487 58.194 58.000 -0.487 0.000 1.218 349 F CB 0.283 39.012 39.000 -0.452 0.000 1.042 349 F HN 0.036 nan 8.300 nan 0.000 0.540 350 A N -0.367 122.258 122.820 -0.325 0.000 2.600 350 A HA 0.194 4.513 4.320 -0.001 0.000 0.252 350 A C 0.994 178.493 177.584 -0.142 0.000 1.200 350 A CA -0.049 51.822 52.037 -0.276 0.000 0.981 350 A CB -0.129 18.820 19.000 -0.083 0.000 1.207 350 A HN 0.263 nan 8.150 nan 0.000 0.577 351 N N 0.164 118.769 118.700 -0.159 0.000 2.738 351 N HA -0.144 4.595 4.740 -0.001 0.000 0.249 351 N C -0.993 174.474 175.510 -0.072 0.000 1.047 351 N CA 1.008 53.989 53.050 -0.114 0.000 0.707 351 N CB -0.663 37.773 38.487 -0.085 0.000 0.937 351 N HN 0.612 nan 8.380 nan 0.000 0.545 352 K N 0.589 120.949 120.400 -0.066 0.000 2.827 352 K HA 0.299 4.619 4.320 -0.001 0.000 0.186 352 K C -2.775 173.828 176.600 0.004 0.000 1.093 352 K CA -1.330 54.947 56.287 -0.017 0.000 0.993 352 K CB 1.632 34.135 32.500 0.006 0.000 1.199 352 K HN 0.036 nan 8.250 nan 0.000 0.598 353 P HA -0.063 nan 4.420 nan 0.000 0.258 353 P C -0.800 176.667 177.300 0.279 0.000 1.172 353 P CA 0.426 63.580 63.100 0.089 0.000 0.762 353 P CB 0.512 32.167 31.700 -0.076 0.000 0.764 354 R N 2.584 123.307 120.500 0.371 0.000 2.564 354 R HA 0.707 5.046 4.340 -0.001 0.000 0.284 354 R C -1.106 175.232 176.300 0.064 0.000 1.031 354 R CA -0.918 55.306 56.100 0.207 0.000 0.904 354 R CB 2.670 33.035 30.300 0.108 0.000 1.199 354 R HN 0.366 nan 8.270 nan 0.000 0.443 355 A N 2.020 124.744 122.820 -0.159 0.000 2.318 355 A HA 0.476 4.795 4.320 -0.001 0.000 0.324 355 A C -0.119 177.381 177.584 -0.140 0.000 1.170 355 A CA -0.485 51.364 52.037 -0.314 0.000 0.810 355 A CB 1.258 19.933 19.000 -0.541 0.000 1.198 355 A HN 0.555 nan 8.150 nan 0.000 0.484 356 T N 1.915 116.397 114.554 -0.119 0.000 2.916 356 T HA 0.152 4.502 4.350 -0.001 0.000 0.303 356 T C -0.112 174.403 174.700 -0.308 0.000 1.025 356 T CA 0.567 62.533 62.100 -0.222 0.000 1.142 356 T CB 0.288 68.959 68.868 -0.329 0.000 0.947 356 T HN 0.650 nan 8.240 nan 0.000 0.544 357 D N 1.275 121.524 120.400 -0.253 0.000 2.316 357 D HA 0.128 4.767 4.640 -0.001 0.000 0.245 357 D C 0.356 176.503 176.300 -0.255 0.000 1.171 357 D CA -0.303 53.599 54.000 -0.163 0.000 0.856 357 D CB 0.604 41.351 40.800 -0.088 0.000 1.090 357 D HN 0.565 nan 8.370 nan 0.000 0.476 358 H N 0.896 119.947 119.070 -0.032 0.000 2.551 358 H HA 0.159 4.715 4.556 -0.001 0.000 0.271 358 H C 0.481 175.772 175.328 -0.062 0.000 0.984 358 H CA 0.132 56.158 56.048 -0.038 0.000 1.164 358 H CB 0.450 30.196 29.762 -0.027 0.000 1.437 358 H HN 0.324 nan 8.280 nan 0.000 0.550 359 T N -1.634 112.928 114.554 0.014 0.000 2.934 359 T HA 0.262 4.611 4.350 -0.001 0.000 0.283 359 T C 0.380 175.022 174.700 -0.096 0.000 1.005 359 T CA -1.081 60.982 62.100 -0.062 0.000 1.041 359 T CB 1.545 70.395 68.868 -0.030 0.000 1.042 359 T HN 0.233 nan 8.240 nan 0.000 0.505 360 K N -0.185 120.115 120.400 -0.166 0.000 3.035 360 K HA -0.106 4.214 4.320 -0.001 0.000 0.262 360 K C -0.565 175.974 176.600 -0.102 0.000 1.024 360 K CA 0.199 56.403 56.287 -0.137 0.000 0.748 360 K CB -1.931 30.517 32.500 -0.087 0.000 1.247 360 K HN 0.521 nan 8.250 nan 0.000 0.482 361 V N 1.114 120.966 119.914 -0.103 0.000 2.432 361 V HA 0.378 4.497 4.120 -0.001 0.000 0.271 361 V C 0.803 176.849 176.094 -0.080 0.000 1.046 361 V CA -0.218 62.036 62.300 -0.077 0.000 0.945 361 V CB 1.277 33.068 31.823 -0.055 0.000 0.992 361 V HN 0.388 nan 8.190 nan 0.000 0.471 362 A N 5.178 127.958 122.820 -0.067 0.000 2.401 362 A HA 0.613 4.932 4.320 -0.001 0.000 0.259 362 A C 0.208 177.755 177.584 -0.062 0.000 1.103 362 A CA -0.095 51.902 52.037 -0.066 0.000 0.789 362 A CB 0.194 19.162 19.000 -0.054 0.000 1.035 362 A HN 1.348 nan 8.150 nan 0.000 0.491 363 C N 0.438 119.697 119.300 -0.069 0.000 3.090 363 C HA 0.963 5.423 4.460 -0.001 0.000 0.305 363 C C -0.025 174.886 174.990 -0.132 0.000 1.292 363 C CA -0.083 58.882 59.018 -0.088 0.000 1.482 363 C CB 0.949 28.639 27.740 -0.083 0.000 1.897 363 C HN 1.694 nan 8.230 nan 0.000 0.469 364 A N 1.213 123.884 122.820 -0.249 0.000 2.380 364 A HA 0.869 5.188 4.320 -0.001 0.000 0.315 364 A C -1.138 176.118 177.584 -0.547 0.000 1.101 364 A CA -0.555 51.196 52.037 -0.477 0.000 0.771 364 A CB 1.502 19.994 19.000 -0.846 0.000 1.287 364 A HN 1.560 nan 8.150 nan 0.000 0.436 365 V N 1.797 121.384 119.914 -0.545 0.000 2.349 365 V HA 0.277 4.396 4.120 -0.001 0.000 0.284 365 V C -0.991 174.866 176.094 -0.396 0.000 1.014 365 V CA -0.075 61.985 62.300 -0.400 0.000 0.826 365 V CB 0.639 32.227 31.823 -0.392 0.000 1.009 365 V HN 0.743 nan 8.190 nan 0.000 0.431 366 F N 3.152 123.063 119.950 -0.065 0.000 2.783 366 F HA 0.199 4.727 4.527 0.000 0.000 0.338 366 F C 1.509 177.257 175.800 -0.085 0.000 1.178 366 F CA -0.230 57.728 58.000 -0.069 0.000 1.343 366 F CB -0.376 38.587 39.000 -0.061 0.000 1.496 366 F HN 0.524 nan 8.300 nan 0.000 0.583 367 S N -0.355 115.342 115.700 -0.006 0.000 2.655 367 S HA 0.640 5.110 4.470 -0.001 0.000 0.265 367 S C -0.212 174.375 174.600 -0.021 0.000 1.240 367 S CA -0.734 57.444 58.200 -0.037 0.000 0.986 367 S CB 1.651 64.797 63.200 -0.090 0.000 0.985 367 S HN 0.237 nan 8.310 nan 0.000 0.562 368 I N 2.509 123.064 120.570 -0.026 0.000 2.437 368 I HA 0.345 4.514 4.170 -0.001 0.000 0.279 368 I C -2.253 173.860 176.117 -0.006 0.000 1.028 368 I CA -2.014 59.280 61.300 -0.011 0.000 1.142 368 I CB 1.870 39.868 38.000 -0.005 0.000 1.266 368 I HN 0.522 nan 8.210 nan 0.000 0.461 369 P HA 0.499 nan 4.420 nan 0.000 0.280 369 P C -2.865 174.401 177.300 -0.056 0.000 1.272 369 P CA -1.909 61.177 63.100 -0.023 0.000 0.819 369 P CB 1.103 32.785 31.700 -0.031 0.000 1.122 370 P HA 0.450 nan 4.420 nan 0.000 0.284 370 P C -0.660 176.541 177.300 -0.164 0.000 1.287 370 P CA -0.457 62.578 63.100 -0.108 0.000 0.824 370 P CB 1.259 32.916 31.700 -0.072 0.000 1.180 371 M N -0.598 118.865 119.600 -0.228 0.000 2.644 371 M HA 0.640 5.119 4.480 -0.001 0.000 0.304 371 M C -0.072 176.100 176.300 -0.214 0.000 1.215 371 M CA -0.480 54.693 55.300 -0.212 0.000 0.871 371 M CB 2.826 35.294 32.600 -0.219 0.000 1.740 371 M HN 0.431 nan 8.290 nan 0.000 0.464 372 G N 1.349 110.070 108.800 -0.132 0.000 2.744 372 G HA2 0.647 4.607 3.960 -0.001 0.000 0.286 372 G HA3 0.647 4.607 3.960 -0.001 0.000 0.286 372 G C -1.514 173.360 174.900 -0.042 0.000 1.497 372 G CA -0.538 44.500 45.100 -0.104 0.000 1.070 372 G HN 0.727 nan 8.290 nan 0.000 0.539 373 V N -0.991 118.913 119.914 -0.017 0.000 3.040 373 V HA 0.916 5.036 4.120 -0.001 0.000 0.312 373 V C -0.712 175.327 176.094 -0.093 0.000 1.115 373 V CA -1.335 60.955 62.300 -0.016 0.000 0.998 373 V CB 1.515 33.464 31.823 0.210 0.000 1.042 373 V HN 1.208 nan 8.190 nan 0.000 0.433 374 C N 2.981 122.153 119.300 -0.213 0.000 2.871 374 C HA 0.905 5.364 4.460 -0.001 0.000 0.378 374 C C 0.432 175.285 174.990 -0.229 0.000 1.052 374 C CA 1.027 59.939 59.018 -0.177 0.000 1.250 374 C CB 0.277 27.940 27.740 -0.128 0.000 1.689 374 C HN 2.893 nan 8.230 nan 0.000 0.506 375 G N 4.224 112.904 108.800 -0.200 0.000 2.627 375 G HA2 -0.047 3.913 3.960 -0.001 0.000 0.214 375 G HA3 -0.047 3.913 3.960 -0.001 0.000 0.214 375 G C -1.215 173.581 174.900 -0.172 0.000 1.331 375 G CA -0.303 44.647 45.100 -0.251 0.000 0.891 375 G HN 1.061 nan 8.290 nan 0.000 0.539 376 Y N 0.036 120.388 120.300 0.086 0.000 2.346 376 Y HA 0.422 4.971 4.550 -0.000 0.000 0.330 376 Y C 1.477 177.490 175.900 0.188 0.000 1.178 376 Y CA 0.087 58.252 58.100 0.109 0.000 1.331 376 Y CB 0.991 39.496 38.460 0.075 0.000 1.253 376 Y HN 0.818 nan 8.280 nan 0.000 0.529 377 V N 0.786 120.829 119.914 0.215 0.000 2.881 377 V HA 0.118 4.237 4.120 -0.001 0.000 0.303 377 V C 1.116 177.225 176.094 0.025 0.000 1.070 377 V CA -0.587 61.682 62.300 -0.050 0.000 1.074 377 V CB 1.269 33.009 31.823 -0.138 0.000 1.012 377 V HN 0.975 nan 8.190 nan 0.000 0.482 378 E N 1.269 121.455 120.200 -0.024 0.000 2.114 378 E HA -0.335 4.014 4.350 -0.001 0.000 0.199 378 E C 1.493 177.940 176.600 -0.256 0.000 1.008 378 E CA 2.189 58.551 56.400 -0.062 0.000 0.810 378 E CB -0.229 29.494 29.700 0.040 0.000 0.739 378 E HN 0.869 nan 8.360 nan 0.000 0.456 379 E N 1.190 121.249 120.200 -0.235 0.000 2.085 379 E HA -0.180 4.169 4.350 -0.001 0.000 0.194 379 E C 1.804 178.290 176.600 -0.189 0.000 0.994 379 E CA 1.708 57.950 56.400 -0.264 0.000 0.801 379 E CB -0.126 29.497 29.700 -0.128 0.000 0.743 379 E HN 0.379 nan 8.360 nan 0.000 0.453 380 D N -0.419 119.917 120.400 -0.107 0.000 2.162 380 D HA -0.010 4.629 4.640 -0.001 0.000 0.203 380 D C 1.807 177.964 176.300 -0.240 0.000 0.967 380 D CA 1.240 55.172 54.000 -0.114 0.000 0.840 380 D CB -0.277 40.541 40.800 0.030 0.000 0.972 380 D HN 0.194 nan 8.370 nan 0.000 0.482 381 A N 1.116 123.824 122.820 -0.186 0.000 1.902 381 A HA -0.039 4.281 4.320 -0.001 0.000 0.217 381 A C 2.287 179.849 177.584 -0.036 0.000 1.181 381 A CA 1.978 53.934 52.037 -0.135 0.000 0.623 381 A CB -0.682 18.322 19.000 0.006 0.000 0.818 381 A HN 0.215 nan 8.150 nan 0.000 0.443 382 A N -0.754 121.990 122.820 -0.126 0.000 2.019 382 A HA -0.122 4.197 4.320 -0.001 0.000 0.219 382 A C 1.958 179.507 177.584 -0.058 0.000 1.164 382 A CA 1.730 53.705 52.037 -0.103 0.000 0.644 382 A CB -0.238 18.528 19.000 -0.390 0.000 0.805 382 A HN 0.310 nan 8.150 nan 0.000 0.449 383 K N -0.335 120.001 120.400 -0.106 0.000 2.361 383 K HA 0.076 4.396 4.320 -0.001 0.000 0.196 383 K C 1.223 177.744 176.600 -0.131 0.000 1.039 383 K CA 0.940 57.168 56.287 -0.099 0.000 1.001 383 K CB 0.057 32.494 32.500 -0.105 0.000 0.795 383 K HN 0.558 nan 8.250 nan 0.000 0.495 384 K N -1.049 119.246 120.400 -0.175 0.000 2.360 384 K HA 0.132 4.452 4.320 -0.001 0.000 0.196 384 K C -0.297 175.973 176.600 -0.549 0.000 1.049 384 K CA 0.162 56.243 56.287 -0.342 0.000 1.049 384 K CB 0.663 32.905 32.500 -0.430 0.000 0.881 384 K HN -0.071 nan 8.250 nan 0.000 0.542 385 Y N -0.012 120.251 120.300 -0.062 0.000 2.512 385 Y HA 0.159 4.709 4.550 -0.001 0.000 0.348 385 Y C 0.529 176.444 175.900 0.024 0.000 0.990 385 Y CA -1.121 56.973 58.100 -0.010 0.000 1.033 385 Y CB 1.732 40.197 38.460 0.007 0.000 1.259 385 Y HN -0.157 nan 8.280 nan 0.000 0.461 386 D N 0.708 121.213 120.400 0.175 0.000 2.149 386 D HA -0.079 4.561 4.640 -0.001 0.000 0.201 386 D C -0.285 176.115 176.300 0.167 0.000 0.972 386 D CA 1.468 55.547 54.000 0.131 0.000 0.835 386 D CB 0.410 41.264 40.800 0.090 0.000 0.966 386 D HN 0.598 nan 8.370 nan 0.000 0.476 387 Q N 0.534 120.459 119.800 0.208 0.000 2.309 387 Q HA 0.492 4.832 4.340 -0.001 0.000 0.270 387 Q C -1.188 174.977 176.000 0.275 0.000 1.023 387 Q CA -0.397 55.540 55.803 0.225 0.000 0.758 387 Q CB 3.236 32.102 28.738 0.213 0.000 1.247 387 Q HN -0.171 nan 8.270 nan 0.000 0.455 388 V N 1.379 121.474 119.914 0.303 0.000 2.604 388 V HA 0.785 4.905 4.120 -0.001 0.000 0.305 388 V C -0.578 175.690 176.094 0.289 0.000 1.043 388 V CA -0.709 61.758 62.300 0.279 0.000 0.888 388 V CB 1.787 33.762 31.823 0.253 0.000 0.995 388 V HN 0.833 nan 8.190 nan 0.000 0.429 389 A N 4.207 127.141 122.820 0.189 0.000 2.324 389 A HA 0.872 5.191 4.320 -0.001 0.000 0.330 389 A C -0.868 176.588 177.584 -0.213 0.000 1.165 389 A CA -0.548 51.413 52.037 -0.126 0.000 0.813 389 A CB 1.554 20.559 19.000 0.009 0.000 1.197 389 A HN 0.684 nan 8.150 nan 0.000 0.484 390 V N 2.924 122.479 119.914 -0.598 0.000 2.378 390 V HA 0.360 4.480 4.120 -0.001 0.000 0.288 390 V C -1.328 174.382 176.094 -0.641 0.000 1.016 390 V CA -0.338 61.642 62.300 -0.533 0.000 0.840 390 V CB 0.614 31.876 31.823 -0.936 0.000 0.994 390 V HN 0.754 nan 8.190 nan 0.000 0.431 391 Y N 3.232 123.383 120.300 -0.249 0.000 2.360 391 Y HA 0.646 5.196 4.550 -0.001 0.000 0.337 391 Y C 0.526 176.379 175.900 -0.078 0.000 1.039 391 Y CA -0.868 57.141 58.100 -0.153 0.000 1.109 391 Y CB 1.599 40.014 38.460 -0.074 0.000 1.201 391 Y HN 0.746 nan 8.280 nan 0.000 0.458 392 E N 0.637 120.894 120.200 0.096 0.000 2.331 392 E HA 0.701 5.050 4.350 -0.001 0.000 0.275 392 E C -1.519 175.164 176.600 0.138 0.000 0.895 392 E CA -1.056 55.411 56.400 0.111 0.000 0.753 392 E CB 2.327 32.077 29.700 0.082 0.000 1.216 392 E HN 0.407 nan 8.360 nan 0.000 0.434 393 S N 1.711 117.515 115.700 0.173 0.000 2.546 393 S HA 0.644 5.114 4.470 -0.001 0.000 0.272 393 S C -1.311 173.454 174.600 0.274 0.000 1.140 393 S CA -0.021 58.307 58.200 0.214 0.000 0.920 393 S CB 1.491 64.829 63.200 0.229 0.000 1.083 393 S HN 0.872 nan 8.310 nan 0.000 0.476 394 S N 2.719 118.601 115.700 0.303 0.000 2.638 394 S HA 0.993 5.463 4.470 -0.001 0.000 0.274 394 S C -1.147 173.724 174.600 0.451 0.000 1.157 394 S CA -0.755 57.629 58.200 0.308 0.000 0.826 394 S CB 1.475 64.757 63.200 0.137 0.000 1.139 394 S HN 1.893 nan 8.310 nan 0.000 0.474 395 F N -2.634 117.405 119.950 0.148 0.000 2.843 395 F HA 0.598 5.125 4.527 -0.001 0.000 0.323 395 F C -1.421 174.463 175.800 0.139 0.000 1.142 395 F CA -0.867 57.206 58.000 0.121 0.000 0.925 395 F CB 0.697 39.761 39.000 0.107 0.000 1.277 395 F HN 0.531 nan 8.300 nan 0.000 0.446 396 T N 3.396 117.979 114.554 0.048 0.000 2.753 396 T HA 0.518 4.867 4.350 -0.001 0.000 0.297 396 T C -2.661 172.112 174.700 0.123 0.000 0.981 396 T CA -1.121 60.970 62.100 -0.015 0.000 0.956 396 T CB 1.022 69.917 68.868 0.045 0.000 0.936 396 T HN 0.364 nan 8.240 nan 0.000 0.463 397 P HA 0.042 nan 4.420 nan 0.000 0.266 397 P C 0.884 178.275 177.300 0.152 0.000 1.193 397 P CA -0.402 62.836 63.100 0.230 0.000 0.770 397 P CB 0.532 32.307 31.700 0.126 0.000 0.836 398 L N 3.531 124.836 121.223 0.136 0.000 2.042 398 L HA -0.188 4.152 4.340 -0.001 0.000 0.210 398 L C 2.217 179.118 176.870 0.052 0.000 1.076 398 L CA 1.905 56.794 54.840 0.081 0.000 0.749 398 L CB -1.180 40.917 42.059 0.063 0.000 0.893 398 L HN 0.491 nan 8.230 nan 0.000 0.432 399 M N -2.733 116.889 119.600 0.037 0.000 2.260 399 M HA -0.223 4.257 4.480 -0.001 0.000 0.261 399 M C 1.704 178.029 176.300 0.040 0.000 1.066 399 M CA 1.815 57.186 55.300 0.118 0.000 1.082 399 M CB -0.790 31.831 32.600 0.034 0.000 1.388 399 M HN 0.208 nan 8.290 nan 0.000 0.419 400 H N 0.800 119.931 119.070 0.102 0.000 2.535 400 H HA 0.154 4.709 4.556 -0.001 0.000 0.273 400 H C 1.439 176.760 175.328 -0.012 0.000 0.983 400 H CA 0.807 56.868 56.048 0.022 0.000 1.238 400 H CB -0.232 29.492 29.762 -0.064 0.000 1.412 400 H HN 0.564 nan 8.280 nan 0.000 0.562 401 N N 0.727 119.485 118.700 0.097 0.000 2.171 401 N HA -0.062 4.678 4.740 -0.001 0.000 0.184 401 N C 2.126 177.637 175.510 0.001 0.000 1.021 401 N CA 0.491 53.566 53.050 0.043 0.000 0.854 401 N CB 0.015 38.520 38.487 0.032 0.000 0.994 401 N HN 0.328 nan 8.380 nan 0.000 0.426 402 I N 1.220 121.759 120.570 -0.052 0.000 2.142 402 I HA -0.249 3.921 4.170 -0.001 0.000 0.240 402 I C 2.407 178.449 176.117 -0.126 0.000 1.078 402 I CA 1.253 62.431 61.300 -0.203 0.000 1.343 402 I CB -0.421 37.259 38.000 -0.533 0.000 1.046 402 I HN 0.167 nan 8.210 nan 0.000 0.405 403 S N 0.377 116.124 115.700 0.080 0.000 2.419 403 S HA -0.047 4.423 4.470 -0.001 0.000 0.233 403 S C 1.800 176.478 174.600 0.130 0.000 1.016 403 S CA 1.033 59.371 58.200 0.231 0.000 0.974 403 S CB -0.086 63.345 63.200 0.385 0.000 0.786 403 S HN 0.682 nan 8.310 nan 0.000 0.492 404 G N -0.012 108.836 108.800 0.080 0.000 2.195 404 G HA2 -0.216 3.744 3.960 -0.001 0.000 0.224 404 G HA3 -0.216 3.744 3.960 -0.001 0.000 0.224 404 G C 0.380 175.292 174.900 0.019 0.000 0.990 404 G CA 0.111 45.244 45.100 0.055 0.000 0.639 404 G HN 0.640 nan 8.290 nan 0.000 0.514 405 S N 2.079 117.745 115.700 -0.057 0.000 3.983 405 S HA 0.362 4.832 4.470 -0.001 0.000 0.194 405 S C 1.785 176.059 174.600 -0.544 0.000 1.464 405 S CA 0.721 58.654 58.200 -0.445 0.000 1.021 405 S CB 0.246 63.101 63.200 -0.575 0.000 1.424 405 S HN 0.864 nan 8.310 nan 0.000 0.473 406 T N -0.875 113.549 114.554 -0.217 0.000 3.025 406 T HA -0.175 4.174 4.350 -0.001 0.000 0.270 406 T C 1.471 176.106 174.700 -0.108 0.000 1.126 406 T CA 0.779 62.819 62.100 -0.099 0.000 1.105 406 T CB -0.684 68.194 68.868 0.017 0.000 0.884 406 T HN 0.741 nan 8.240 nan 0.000 0.522 407 Y N 0.729 121.008 120.300 -0.036 0.000 2.546 407 Y HA 0.437 4.987 4.550 -0.001 0.000 0.287 407 Y C 0.968 176.811 175.900 -0.094 0.000 1.158 407 Y CA -1.018 57.051 58.100 -0.051 0.000 1.307 407 Y CB -0.386 38.046 38.460 -0.048 0.000 1.036 407 Y HN 0.023 nan 8.280 nan 0.000 0.532 408 K N 2.850 122.948 120.400 -0.504 0.000 2.243 408 K HA 0.093 4.412 4.320 -0.001 0.000 0.232 408 K C -0.415 176.065 176.600 -0.201 0.000 1.237 408 K CA 0.118 56.161 56.287 -0.407 0.000 1.161 408 K CB -0.078 31.890 32.500 -0.886 0.000 1.505 408 K HN 0.356 nan 8.250 nan 0.000 0.271 409 K N 1.242 121.575 120.400 -0.111 0.000 2.298 409 K HA 0.103 4.422 4.320 -0.001 0.000 0.280 409 K C -0.329 176.177 176.600 -0.156 0.000 1.032 409 K CA -0.308 55.903 56.287 -0.126 0.000 0.958 409 K CB 0.520 32.980 32.500 -0.066 0.000 0.978 409 K HN 0.158 nan 8.250 nan 0.000 0.472 410 F N 3.803 123.481 119.950 -0.454 0.000 2.410 410 F HA 0.358 4.885 4.527 -0.001 0.000 0.349 410 F C -0.352 175.305 175.800 -0.239 0.000 1.117 410 F CA -0.582 57.188 58.000 -0.382 0.000 1.104 410 F CB 0.880 39.534 39.000 -0.576 0.000 1.122 410 F HN 0.380 nan 8.300 nan 0.000 0.483 411 M N 7.048 126.405 119.600 -0.404 0.000 2.395 411 M HA 0.647 5.127 4.480 -0.001 0.000 0.307 411 M C -2.021 174.222 176.300 -0.094 0.000 1.091 411 M CA -0.694 54.542 55.300 -0.106 0.000 0.919 411 M CB 1.712 34.266 32.600 -0.078 0.000 1.662 411 M HN 0.358 nan 8.290 nan 0.000 0.440 412 V N 4.785 124.784 119.914 0.142 0.000 2.588 412 V HA 0.649 4.769 4.120 -0.001 0.000 0.304 412 V C -0.807 175.384 176.094 0.161 0.000 1.042 412 V CA -0.749 61.655 62.300 0.173 0.000 0.877 412 V CB 1.942 33.943 31.823 0.296 0.000 0.996 412 V HN 0.863 nan 8.190 nan 0.000 0.425 413 R N 4.897 125.491 120.500 0.156 0.000 2.532 413 R HA 0.741 5.081 4.340 -0.001 0.000 0.297 413 R C -1.494 174.916 176.300 0.183 0.000 0.984 413 R CA -0.647 55.552 56.100 0.166 0.000 0.884 413 R CB 2.589 32.983 30.300 0.157 0.000 1.182 413 R HN 0.605 nan 8.270 nan 0.000 0.442 414 I N 2.597 123.255 120.570 0.147 0.000 2.433 414 I HA 0.386 4.556 4.170 -0.001 0.000 0.292 414 I C -0.378 175.824 176.117 0.143 0.000 1.001 414 I CA -1.281 60.064 61.300 0.076 0.000 1.119 414 I CB 2.304 40.241 38.000 -0.104 0.000 1.289 414 I HN 0.201 nan 8.210 nan 0.000 0.438 415 V N 4.541 124.522 119.914 0.111 0.000 2.417 415 V HA 0.531 4.651 4.120 -0.001 0.000 0.291 415 V C 0.230 176.363 176.094 0.065 0.000 1.024 415 V CA -0.349 62.022 62.300 0.118 0.000 0.861 415 V CB 1.696 33.617 31.823 0.163 0.000 0.985 415 V HN 0.916 nan 8.190 nan 0.000 0.436 416 T N 0.863 115.475 114.554 0.097 0.000 2.916 416 T HA 0.434 4.784 4.350 -0.001 0.000 0.292 416 T C -0.396 174.312 174.700 0.013 0.000 1.064 416 T CA -0.858 61.264 62.100 0.038 0.000 1.011 416 T CB 1.671 70.605 68.868 0.110 0.000 1.152 416 T HN 0.611 nan 8.240 nan 0.000 0.510 417 N N 0.221 118.855 118.700 -0.111 0.000 2.406 417 N HA 0.052 4.791 4.740 -0.001 0.000 0.251 417 N C 0.921 176.451 175.510 0.033 0.000 1.069 417 N CA -0.539 52.406 53.050 -0.176 0.000 0.947 417 N CB 0.384 38.606 38.487 -0.441 0.000 1.111 417 N HN 0.780 nan 8.380 nan 0.000 0.497 418 H N 3.573 122.681 119.070 0.063 0.000 2.545 418 H HA -0.078 4.477 4.556 -0.001 0.000 0.282 418 H C 1.501 176.878 175.328 0.082 0.000 1.020 418 H CA 1.240 57.361 56.048 0.122 0.000 1.243 418 H CB 0.502 30.389 29.762 0.209 0.000 1.377 418 H HN 0.787 nan 8.280 nan 0.000 0.581 419 A N 1.083 123.906 122.820 0.005 0.000 1.898 419 A HA -0.161 4.159 4.320 -0.001 0.000 0.216 419 A C 1.768 179.307 177.584 -0.074 0.000 1.181 419 A CA 1.803 53.823 52.037 -0.028 0.000 0.620 419 A CB -0.060 18.969 19.000 0.048 0.000 0.819 419 A HN 0.651 nan 8.150 nan 0.000 0.442 420 D N -4.130 116.233 120.400 -0.062 0.000 2.500 420 D HA 0.290 4.929 4.640 -0.001 0.000 0.217 420 D C 1.064 177.322 176.300 -0.069 0.000 1.159 420 D CA 0.905 54.870 54.000 -0.059 0.000 0.828 420 D CB -0.428 40.353 40.800 -0.031 0.000 1.039 420 D HN 0.842 nan 8.370 nan 0.000 0.512 421 G N 0.884 109.642 108.800 -0.071 0.000 2.184 421 G HA2 -0.341 3.619 3.960 -0.001 0.000 0.264 421 G HA3 -0.341 3.619 3.960 -0.001 0.000 0.264 421 G C 0.070 174.912 174.900 -0.097 0.000 0.975 421 G CA 0.287 45.355 45.100 -0.054 0.000 0.642 421 G HN 0.528 nan 8.290 nan 0.000 0.536 422 E N 0.849 120.989 120.200 -0.100 0.000 2.465 422 E HA 0.295 4.644 4.350 -0.001 0.000 0.260 422 E C 1.099 177.612 176.600 -0.144 0.000 0.980 422 E CA 0.255 56.586 56.400 -0.115 0.000 0.927 422 E CB 0.649 30.287 29.700 -0.102 0.000 0.934 422 E HN 0.798 nan 8.360 nan 0.000 0.459 423 V N 4.156 123.963 119.914 -0.178 0.000 2.439 423 V HA 0.087 4.206 4.120 -0.001 0.000 0.271 423 V C 1.101 177.131 176.094 -0.105 0.000 1.040 423 V CA -0.111 62.061 62.300 -0.212 0.000 1.002 423 V CB 0.555 32.126 31.823 -0.421 0.000 1.000 423 V HN 0.703 nan 8.190 nan 0.000 0.477 424 L N 4.023 125.214 121.223 -0.054 0.000 2.354 424 L HA 0.526 4.866 4.340 -0.001 0.000 0.212 424 L C 1.238 178.152 176.870 0.073 0.000 1.091 424 L CA 0.987 55.862 54.840 0.057 0.000 0.828 424 L CB -0.035 42.092 42.059 0.113 0.000 0.973 424 L HN 0.910 nan 8.230 nan 0.000 0.461 425 G N -0.777 108.036 108.800 0.023 0.000 2.703 425 G HA2 0.542 4.502 3.960 -0.001 0.000 0.294 425 G HA3 0.542 4.502 3.960 -0.001 0.000 0.294 425 G C -1.923 172.848 174.900 -0.215 0.000 1.451 425 G CA -0.294 44.768 45.100 -0.062 0.000 0.869 425 G HN -0.294 nan 8.290 nan 0.000 0.516 426 V N 2.567 122.173 119.914 -0.513 0.000 2.569 426 V HA 0.515 4.635 4.120 -0.001 0.000 0.301 426 V C -1.140 174.588 176.094 -0.610 0.000 1.044 426 V CA -0.871 61.229 62.300 -0.333 0.000 0.874 426 V CB 1.673 33.452 31.823 -0.073 0.000 1.002 426 V HN 0.806 nan 8.190 nan 0.000 0.424 427 H N 5.677 124.773 119.070 0.042 0.000 2.727 427 H HA 0.637 5.193 4.556 -0.001 0.000 0.330 427 H C -0.802 174.526 175.328 -0.001 0.000 0.986 427 H CA -0.467 55.599 56.048 0.030 0.000 1.251 427 H CB 1.992 31.779 29.762 0.043 0.000 1.493 427 H HN 0.488 nan 8.280 nan 0.000 0.515 428 M N 3.168 122.782 119.600 0.023 0.000 2.535 428 M HA 0.338 4.817 4.480 -0.001 0.000 0.314 428 M C -1.094 175.064 176.300 -0.238 0.000 1.153 428 M CA -1.099 54.126 55.300 -0.125 0.000 0.924 428 M CB 3.039 35.587 32.600 -0.087 0.000 1.710 428 M HN 0.300 nan 8.290 nan 0.000 0.451 429 L N 2.046 122.993 121.223 -0.460 0.000 2.409 429 L HA 0.995 5.334 4.340 -0.001 0.000 0.272 429 L C -0.507 175.951 176.870 -0.685 0.000 0.980 429 L CA 0.399 54.989 54.840 -0.418 0.000 0.826 429 L CB 1.909 43.811 42.059 -0.263 0.000 1.268 429 L HN 0.836 nan 8.230 nan 0.000 0.407 430 G N 2.756 111.321 108.800 -0.392 0.000 2.339 430 G HA2 0.042 4.002 3.960 -0.001 0.000 0.381 430 G HA3 0.042 4.002 3.960 -0.001 0.000 0.381 430 G C -1.752 173.206 174.900 0.096 0.000 1.400 430 G CA -0.888 44.113 45.100 -0.165 0.000 1.002 430 G HN 0.634 nan 8.290 nan 0.000 0.633 431 D N 0.252 120.785 120.400 0.222 0.000 2.455 431 D HA 0.400 5.040 4.640 -0.001 0.000 0.241 431 D C 1.157 177.597 176.300 0.234 0.000 1.138 431 D CA 1.639 55.750 54.000 0.184 0.000 0.877 431 D CB 1.077 41.968 40.800 0.152 0.000 1.187 431 D HN 0.925 nan 8.370 nan 0.000 0.451 432 S N -0.140 115.647 115.700 0.144 0.000 2.765 432 S HA -0.260 4.209 4.470 -0.001 0.000 0.266 432 S C 1.718 176.402 174.600 0.141 0.000 1.302 432 S CA 1.191 59.464 58.200 0.123 0.000 1.274 432 S CB -1.291 61.965 63.200 0.093 0.000 1.559 432 S HN 0.651 nan 8.310 nan 0.000 0.658 433 S N 1.518 117.317 115.700 0.165 0.000 2.400 433 S HA -0.044 4.426 4.470 -0.001 0.000 0.232 433 S C -0.677 173.924 174.600 0.003 0.000 1.025 433 S CA 1.469 59.731 58.200 0.104 0.000 0.993 433 S CB -1.428 61.763 63.200 -0.014 0.000 0.808 433 S HN 0.494 nan 8.310 nan 0.000 0.478 434 P HA 0.002 nan 4.420 nan 0.000 0.219 434 P C 1.533 178.831 177.300 -0.004 0.000 1.150 434 P CA 1.021 64.058 63.100 -0.105 0.000 0.814 434 P CB -0.006 31.582 31.700 -0.187 0.000 0.787 435 E N -0.616 119.608 120.200 0.039 0.000 2.076 435 E HA -0.030 4.320 4.350 -0.001 0.000 0.190 435 E C 2.122 178.736 176.600 0.024 0.000 0.979 435 E CA 0.843 57.267 56.400 0.039 0.000 0.807 435 E CB -0.690 29.035 29.700 0.042 0.000 0.761 435 E HN 0.310 nan 8.360 nan 0.000 0.454 436 I N 0.976 121.570 120.570 0.040 0.000 2.226 436 I HA -0.254 3.916 4.170 -0.001 0.000 0.245 436 I C 2.456 178.585 176.117 0.019 0.000 1.100 436 I CA 0.634 61.956 61.300 0.038 0.000 1.374 436 I CB -0.181 37.874 38.000 0.091 0.000 1.057 436 I HN 0.024 nan 8.210 nan 0.000 0.413 437 I N 0.822 121.401 120.570 0.015 0.000 2.423 437 I HA -0.305 3.864 4.170 -0.001 0.000 0.254 437 I C 2.452 178.558 176.117 -0.018 0.000 1.151 437 I CA 1.484 62.780 61.300 -0.007 0.000 1.421 437 I CB -0.379 37.603 38.000 -0.029 0.000 1.079 437 I HN 0.242 nan 8.210 nan 0.000 0.431 438 Q N 0.435 120.226 119.800 -0.015 0.000 2.061 438 Q HA -0.202 4.138 4.340 -0.001 0.000 0.204 438 Q C 2.346 178.331 176.000 -0.024 0.000 0.984 438 Q CA 2.665 58.457 55.803 -0.017 0.000 0.846 438 Q CB -0.435 28.298 28.738 -0.008 0.000 0.902 438 Q HN 0.637 nan 8.270 nan 0.000 0.421 439 S N -1.402 114.280 115.700 -0.030 0.000 2.428 439 S HA -0.044 4.426 4.470 -0.001 0.000 0.230 439 S C 1.986 176.550 174.600 -0.060 0.000 1.014 439 S CA 0.851 59.023 58.200 -0.047 0.000 0.957 439 S CB -0.497 62.670 63.200 -0.056 0.000 0.784 439 S HN 0.200 nan 8.310 nan 0.000 0.499 440 V N 2.475 122.361 119.914 -0.046 0.000 2.407 440 V HA -0.129 3.990 4.120 -0.001 0.000 0.248 440 V C 3.062 179.157 176.094 0.003 0.000 1.055 440 V CA 1.620 63.904 62.300 -0.026 0.000 1.049 440 V CB -1.386 30.454 31.823 0.028 0.000 0.662 440 V HN 0.649 nan 8.190 nan 0.000 0.455 441 A N 0.004 122.815 122.820 -0.015 0.000 1.933 441 A HA -0.178 4.141 4.320 -0.001 0.000 0.218 441 A C 2.138 179.711 177.584 -0.018 0.000 1.175 441 A CA 1.870 53.895 52.037 -0.021 0.000 0.628 441 A CB -0.521 18.459 19.000 -0.033 0.000 0.814 441 A HN 0.544 nan 8.150 nan 0.000 0.444 442 I N -0.534 120.022 120.570 -0.024 0.000 2.226 442 I HA -0.322 3.847 4.170 -0.001 0.000 0.245 442 I C 2.467 178.573 176.117 -0.017 0.000 1.100 442 I CA 1.165 62.450 61.300 -0.025 0.000 1.374 442 I CB -0.658 37.321 38.000 -0.035 0.000 1.057 442 I HN 0.371 nan 8.210 nan 0.000 0.413 443 C N 0.821 120.110 119.300 -0.019 0.000 2.429 443 C HA -0.125 4.334 4.460 -0.001 0.000 0.277 443 C C 2.740 177.769 174.990 0.065 0.000 1.262 443 C CA 0.514 59.539 59.018 0.011 0.000 1.733 443 C CB -1.044 26.688 27.740 -0.013 0.000 2.010 443 C HN 0.460 nan 8.230 nan 0.000 0.483 444 L N 0.951 122.213 121.223 0.065 0.000 2.093 444 L HA -0.141 4.199 4.340 -0.001 0.000 0.208 444 L C 2.610 179.488 176.870 0.013 0.000 1.085 444 L CA 1.620 56.485 54.840 0.043 0.000 0.755 444 L CB -0.880 41.189 42.059 0.016 0.000 0.904 444 L HN 0.403 nan 8.230 nan 0.000 0.435 445 K N 0.755 121.156 120.400 0.002 0.000 2.147 445 K HA -0.139 4.181 4.320 -0.001 0.000 0.205 445 K C 1.955 178.556 176.600 0.001 0.000 1.049 445 K CA 1.342 57.626 56.287 -0.005 0.000 0.936 445 K CB -0.023 32.469 32.500 -0.014 0.000 0.722 445 K HN 0.192 nan 8.250 nan 0.000 0.446 446 M N -0.430 119.173 119.600 0.005 0.000 2.618 446 M HA 0.125 4.604 4.480 -0.001 0.000 0.240 446 M C 0.555 176.862 176.300 0.012 0.000 1.123 446 M CA 0.748 56.052 55.300 0.006 0.000 1.060 446 M CB 0.621 33.222 32.600 0.001 0.000 1.535 446 M HN 0.462 nan 8.290 nan 0.000 0.507 447 G N 1.468 110.278 108.800 0.016 0.000 2.212 447 G HA2 -0.180 3.779 3.960 -0.001 0.000 0.255 447 G HA3 -0.180 3.779 3.960 -0.001 0.000 0.255 447 G C 0.107 175.013 174.900 0.011 0.000 1.062 447 G CA 0.017 45.124 45.100 0.012 0.000 0.815 447 G HN 0.702 nan 8.290 nan 0.000 0.497 448 A N -0.457 122.389 122.820 0.043 0.000 2.531 448 A HA 0.564 4.883 4.320 -0.001 0.000 0.236 448 A C 0.778 178.353 177.584 -0.015 0.000 1.062 448 A CA 0.784 52.865 52.037 0.073 0.000 0.760 448 A CB 0.391 19.552 19.000 0.269 0.000 0.995 448 A HN 0.565 nan 8.150 nan 0.000 0.501 449 K N 1.125 121.495 120.400 -0.052 0.000 2.185 449 K HA 0.366 4.685 4.320 -0.001 0.000 0.240 449 K C 0.901 177.350 176.600 -0.251 0.000 0.983 449 K CA -0.785 55.413 56.287 -0.147 0.000 0.873 449 K CB 1.419 33.846 32.500 -0.122 0.000 1.118 449 K HN 0.554 nan 8.250 nan 0.000 0.441 450 I N 1.728 122.076 120.570 -0.371 0.000 2.315 450 I HA -0.315 3.854 4.170 -0.001 0.000 0.251 450 I C 2.022 177.757 176.117 -0.638 0.000 1.125 450 I CA 1.884 62.868 61.300 -0.527 0.000 1.392 450 I CB -0.191 37.493 38.000 -0.526 0.000 1.065 450 I HN 0.752 nan 8.210 nan 0.000 0.424 451 S N -0.686 114.585 115.700 -0.714 0.000 2.402 451 S HA -0.170 4.300 4.470 -0.001 0.000 0.229 451 S C 1.795 176.036 174.600 -0.598 0.000 1.021 451 S CA 1.152 58.641 58.200 -1.187 0.000 0.974 451 S CB -0.706 62.172 63.200 -0.537 0.000 0.800 451 S HN 0.509 nan 8.310 nan 0.000 0.484 452 D N 0.692 120.949 120.400 -0.238 0.000 2.178 452 D HA -0.016 4.624 4.640 -0.001 0.000 0.201 452 D C 1.391 177.695 176.300 0.007 0.000 0.980 452 D CA 0.916 54.878 54.000 -0.065 0.000 0.842 452 D CB -0.255 40.561 40.800 0.027 0.000 0.948 452 D HN 0.391 nan 8.370 nan 0.000 0.472 453 F N 0.996 120.788 119.950 -0.263 0.000 2.053 453 F HA -0.159 4.368 4.527 -0.000 0.000 0.292 453 F C 2.399 178.144 175.800 -0.093 0.000 1.125 453 F CA 0.720 58.623 58.000 -0.162 0.000 1.193 453 F CB -1.455 37.453 39.000 -0.153 0.000 0.996 453 F HN 0.038 nan 8.300 nan 0.000 0.470 454 Y N -0.582 119.808 120.300 0.149 0.000 2.574 454 Y HA -0.008 4.542 4.550 -0.001 0.000 0.294 454 Y C 1.357 177.275 175.900 0.031 0.000 1.142 454 Y CA 0.543 58.679 58.100 0.060 0.000 1.314 454 Y CB -1.852 36.627 38.460 0.031 0.000 0.991 454 Y HN 0.008 nan 8.280 nan 0.000 0.555 455 N N -0.132 118.659 118.700 0.151 0.000 2.398 455 N HA 0.015 4.754 4.740 -0.001 0.000 0.188 455 N C -0.255 175.285 175.510 0.050 0.000 1.122 455 N CA 0.577 53.702 53.050 0.125 0.000 0.866 455 N CB -0.034 38.486 38.487 0.055 0.000 0.970 455 N HN 0.268 nan 8.380 nan 0.000 0.462 456 T N 1.374 115.942 114.554 0.023 0.000 2.856 456 T HA 0.368 4.718 4.350 -0.001 0.000 0.292 456 T C 0.797 175.496 174.700 -0.003 0.000 0.980 456 T CA -0.426 61.665 62.100 -0.016 0.000 1.091 456 T CB 1.331 70.158 68.868 -0.070 0.000 0.936 456 T HN -0.044 nan 8.240 nan 0.000 0.503 457 I N 2.899 123.461 120.570 -0.013 0.000 2.471 457 I HA 0.232 4.402 4.170 -0.001 0.000 0.286 457 I C 1.467 177.571 176.117 -0.021 0.000 1.079 457 I CA -0.329 60.963 61.300 -0.014 0.000 1.398 457 I CB 0.358 38.348 38.000 -0.015 0.000 1.403 457 I HN 0.668 nan 8.210 nan 0.000 0.530 458 G N 5.680 114.469 108.800 -0.020 0.000 2.614 458 G HA2 0.348 4.308 3.960 -0.001 0.000 0.239 458 G HA3 0.348 4.308 3.960 -0.001 0.000 0.239 458 G C -0.306 174.594 174.900 -0.000 0.000 1.240 458 G CA -0.381 44.709 45.100 -0.016 0.000 0.842 458 G HN 0.412 nan 8.290 nan 0.000 0.584 459 V N 1.364 121.282 119.914 0.007 0.000 2.398 459 V HA 0.411 4.531 4.120 -0.001 0.000 0.286 459 V C -0.284 175.852 176.094 0.069 0.000 1.026 459 V CA -0.618 61.694 62.300 0.020 0.000 0.868 459 V CB 1.170 32.986 31.823 -0.012 0.000 0.982 459 V HN 0.911 nan 8.190 nan 0.000 0.443 460 H N 5.178 124.219 119.070 -0.049 0.000 2.717 460 H HA 0.762 5.318 4.556 -0.001 0.000 0.366 460 H C -2.716 172.586 175.328 -0.043 0.000 1.132 460 H CA -1.690 54.326 56.048 -0.053 0.000 1.180 460 H CB 2.291 32.023 29.762 -0.050 0.000 1.678 460 H HN 0.550 nan 8.280 nan 0.000 0.537 461 P HA 0.338 nan 4.420 nan 0.000 0.297 461 P C -1.296 175.873 177.300 -0.219 0.000 1.319 461 P CA -0.614 62.143 63.100 -0.572 0.000 0.810 461 P CB 1.533 32.858 31.700 -0.626 0.000 0.947 462 T N -2.231 112.244 114.554 -0.132 0.000 2.841 462 T HA 0.374 4.723 4.350 -0.001 0.000 0.296 462 T C 0.692 175.311 174.700 -0.135 0.000 1.166 462 T CA -0.552 61.480 62.100 -0.113 0.000 1.007 462 T CB 1.225 70.042 68.868 -0.083 0.000 1.253 462 T HN -0.022 nan 8.240 nan 0.000 0.511 463 S N 0.088 115.663 115.700 -0.207 0.000 2.414 463 S HA 0.133 4.603 4.470 -0.001 0.000 0.227 463 S C 2.433 176.864 174.600 -0.282 0.000 1.022 463 S CA 0.738 58.710 58.200 -0.379 0.000 0.958 463 S CB -0.733 61.820 63.200 -1.078 0.000 0.797 463 S HN 0.912 nan 8.310 nan 0.000 0.493 464 A N 2.395 125.119 122.820 -0.161 0.000 1.978 464 A HA -0.201 4.118 4.320 -0.001 0.000 0.220 464 A C 1.958 179.531 177.584 -0.019 0.000 1.170 464 A CA 1.685 53.699 52.037 -0.038 0.000 0.636 464 A CB -0.679 18.304 19.000 -0.027 0.000 0.810 464 A HN 0.760 nan 8.150 nan 0.000 0.448 465 E N -0.286 119.890 120.200 -0.041 0.000 2.331 465 E HA -0.258 4.092 4.350 -0.001 0.000 0.199 465 E C 1.544 178.140 176.600 -0.006 0.000 1.008 465 E CA 1.298 57.685 56.400 -0.022 0.000 0.843 465 E CB -0.273 29.422 29.700 -0.008 0.000 0.761 465 E HN 0.547 nan 8.360 nan 0.000 0.507 466 E N 1.346 121.544 120.200 -0.003 0.000 2.160 466 E HA -0.135 4.214 4.350 -0.001 0.000 0.195 466 E C 1.891 178.567 176.600 0.127 0.000 0.991 466 E CA 0.924 57.353 56.400 0.049 0.000 0.810 466 E CB -0.249 29.536 29.700 0.142 0.000 0.742 466 E HN 0.431 nan 8.360 nan 0.000 0.466 467 L N -0.840 120.469 121.223 0.144 0.000 2.191 467 L HA -0.184 4.155 4.340 -0.001 0.000 0.212 467 L C 1.719 178.731 176.870 0.237 0.000 1.103 467 L CA 0.776 55.746 54.840 0.218 0.000 0.769 467 L CB -0.115 42.033 42.059 0.150 0.000 0.908 467 L HN 0.262 nan 8.230 nan 0.000 0.438 468 C N -1.593 117.781 119.300 0.124 0.000 2.754 468 C HA 0.165 4.624 4.460 -0.001 0.000 0.276 468 C C 1.807 176.878 174.990 0.134 0.000 1.264 468 C CA -0.103 58.989 59.018 0.123 0.000 1.700 468 C CB -0.708 27.055 27.740 0.038 0.000 1.885 468 C HN 0.312 nan 8.230 nan 0.000 0.607 469 S N 0.340 116.108 115.700 0.114 0.000 2.855 469 S HA 0.346 4.815 4.470 -0.001 0.000 0.249 469 S C 0.109 174.757 174.600 0.081 0.000 1.033 469 S CA -0.111 58.133 58.200 0.073 0.000 1.038 469 S CB -0.035 63.177 63.200 0.019 0.000 0.960 469 S HN 0.525 nan 8.310 nan 0.000 0.548 470 M N 1.571 121.246 119.600 0.125 0.000 2.047 470 M HA 0.432 4.912 4.480 -0.001 0.000 0.342 470 M C 0.736 177.117 176.300 0.135 0.000 1.058 470 M CA -0.145 55.234 55.300 0.131 0.000 0.991 470 M CB 1.200 33.869 32.600 0.116 0.000 1.474 470 M HN 0.017 nan 8.290 nan 0.000 0.419 471 R N -0.013 120.556 120.500 0.115 0.000 2.369 471 R HA 0.209 4.549 4.340 -0.001 0.000 0.210 471 R C -0.183 176.275 176.300 0.264 0.000 0.881 471 R CA 0.406 56.518 56.100 0.021 0.000 1.031 471 R CB 0.971 31.066 30.300 -0.341 0.000 1.184 471 R HN 0.468 nan 8.270 nan 0.000 0.581 472 T N 2.762 117.479 114.554 0.270 0.000 2.812 472 T HA 0.359 4.709 4.350 -0.001 0.000 0.282 472 T C -2.623 172.012 174.700 -0.108 0.000 0.990 472 T CA -1.559 60.622 62.100 0.135 0.000 0.960 472 T CB 2.440 71.334 68.868 0.043 0.000 0.948 472 T HN -0.168 nan 8.240 nan 0.000 0.438 473 P HA 0.255 nan 4.420 nan 0.000 0.268 473 P C 0.290 177.220 177.300 -0.618 0.000 1.208 473 P CA -0.238 62.228 63.100 -1.056 0.000 0.777 473 P CB 0.559 31.503 31.700 -1.260 0.000 0.875 474 A N 2.223 124.671 122.820 -0.620 0.000 1.943 474 A HA 0.160 4.480 4.320 -0.001 0.000 0.213 474 A C 0.256 177.701 177.584 -0.233 0.000 1.181 474 A CA 1.426 53.281 52.037 -0.303 0.000 0.653 474 A CB -0.668 18.230 19.000 -0.170 0.000 0.833 474 A HN 0.699 nan 8.150 nan 0.000 0.451 475 Y N -5.440 114.490 120.300 -0.616 0.000 2.895 475 Y HA 0.672 5.221 4.550 -0.001 0.000 0.339 475 Y C -1.111 174.223 175.900 -0.943 0.000 1.363 475 Y CA -2.540 55.194 58.100 -0.609 0.000 1.085 475 Y CB 0.305 38.573 38.460 -0.320 0.000 1.500 475 Y HN -0.055 nan 8.280 nan 0.000 0.442 476 F N -0.823 119.095 119.950 -0.053 0.000 2.706 476 F HA 0.715 5.241 4.527 -0.001 0.000 0.328 476 F C -1.521 174.114 175.800 -0.275 0.000 1.123 476 F CA -1.482 56.430 58.000 -0.148 0.000 0.978 476 F CB 1.706 40.606 39.000 -0.167 0.000 1.404 476 F HN 0.413 nan 8.300 nan 0.000 0.497 477 Y N 0.272 120.741 120.300 0.282 0.000 2.346 477 Y HA 0.464 5.014 4.550 -0.001 0.000 0.332 477 Y C -0.770 175.214 175.900 0.140 0.000 0.985 477 Y CA -0.962 57.246 58.100 0.181 0.000 1.112 477 Y CB 1.939 40.486 38.460 0.145 0.000 1.170 477 Y HN 0.374 nan 8.280 nan 0.000 0.447 478 E N 3.838 124.155 120.200 0.197 0.000 2.092 478 E HA 0.341 4.690 4.350 -0.001 0.000 0.271 478 E C -0.412 176.262 176.600 0.122 0.000 0.919 478 E CA -0.650 55.822 56.400 0.121 0.000 0.760 478 E CB 0.407 30.135 29.700 0.048 0.000 1.106 478 E HN 0.523 nan 8.360 nan 0.000 0.408 479 K N 3.441 123.911 120.400 0.117 0.000 2.960 479 K HA -0.287 4.032 4.320 -0.001 0.000 0.259 479 K C 0.662 177.317 176.600 0.092 0.000 1.025 479 K CA 0.758 57.097 56.287 0.087 0.000 0.756 479 K CB -1.638 30.895 32.500 0.055 0.000 1.221 479 K HN 0.928 nan 8.250 nan 0.000 0.483 480 G N -0.090 108.797 108.800 0.146 0.000 2.184 480 G HA2 -0.265 3.695 3.960 -0.001 0.000 0.206 480 G HA3 -0.265 3.695 3.960 -0.001 0.000 0.206 480 G C -0.221 174.821 174.900 0.237 0.000 0.995 480 G CA 0.211 45.393 45.100 0.136 0.000 0.651 480 G HN 0.220 nan 8.290 nan 0.000 0.511 481 K N 0.884 121.433 120.400 0.248 0.000 2.244 481 K HA 0.542 4.861 4.320 -0.001 0.000 0.260 481 K C 0.165 176.857 176.600 0.153 0.000 0.951 481 K CA -0.875 55.537 56.287 0.208 0.000 0.826 481 K CB 1.262 33.821 32.500 0.098 0.000 1.108 481 K HN 0.266 nan 8.250 nan 0.000 0.433 482 R N 2.824 123.335 120.500 0.018 0.000 2.442 482 R HA 0.195 4.535 4.340 -0.001 0.000 0.291 482 R C -0.514 175.693 176.300 -0.154 0.000 1.069 482 R CA -0.269 55.625 56.100 -0.345 0.000 1.022 482 R CB 0.382 30.401 30.300 -0.469 0.000 0.976 482 R HN 0.411 nan 8.270 nan 0.000 0.443 483 V N 1.113 120.963 119.914 -0.107 0.000 2.925 483 V HA 0.350 4.469 4.120 -0.001 0.000 0.311 483 V C 0.017 176.155 176.094 0.073 0.000 1.104 483 V CA -0.929 61.362 62.300 -0.015 0.000 0.954 483 V CB 2.025 33.849 31.823 0.003 0.000 1.022 483 V HN 0.779 nan 8.190 nan 0.000 0.427 484 E N 1.221 121.455 120.200 0.058 0.000 2.502 484 E HA 0.228 4.578 4.350 -0.001 0.000 0.194 484 E C 0.261 177.001 176.600 0.234 0.000 1.062 484 E CA 0.612 57.081 56.400 0.116 0.000 0.867 484 E CB 0.160 29.882 29.700 0.037 0.000 0.888 484 E HN 0.703 nan 8.360 nan 0.000 0.510 485 K N -0.027 120.475 120.400 0.169 0.000 2.572 485 K HA 0.384 4.703 4.320 -0.001 0.000 0.263 485 K C -1.508 174.893 176.600 -0.332 0.000 0.932 485 K CA -0.652 55.633 56.287 -0.003 0.000 0.838 485 K CB 0.883 33.384 32.500 0.002 0.000 1.366 485 K HN 0.059 nan 8.250 nan 0.000 0.425 486 I N 0.000 120.118 120.570 -0.753 0.000 2.984 486 I HA 0.000 4.170 4.170 -0.001 0.000 0.288 486 I CA 0.000 60.930 61.300 -0.616 0.000 1.566 486 I CB 0.000 37.612 38.000 -0.646 0.000 1.214 486 I HN 0.000 nan 8.210 nan 0.000 0.494