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 1tr9_1_A DATA FIRST_RESID 0 DATA SEQUENCE SLGPLWLDVA GYELSAEDRE ILQHPTVGGV ILFGRNYHDN QQLLALNKAI DATA SEQUENCE RQAAKRPILI GVDQEGGRVQ RFREGFSRIP PAQYYARAEN GVELAEQGGW DATA SEQUENCE LXAAELIAHD VDLSFAPVLD XGFACKAIGN RAFGEDVQTV LKHSSAFLRG DATA SEQUENCE XKAVGXATTG KHFPGHGAVI ADSHLETPYD ERETIAQDXA IFRAQIEAGV DATA SEQUENCE LDAXXPAHVV YPHYDAQPAS GSSYWLKQVL REELGFKGIV FSDDLSXEGA DATA SEQUENCE AVXGGPVERS HQALVAGCDX ILICNKREAA VEVLDNLPIX EVPQAEALLK DATA SEQUENCE KQQFSYSELK RLERWQQASA NXQRLIEQFS 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.561 174.600 -0.064 0.000 1.055 0 S CA 0.000 58.135 58.200 -0.109 0.000 1.107 0 S CB 0.000 63.165 63.200 -0.059 0.000 0.593 1 L N 1.241 122.439 121.223 -0.043 0.000 2.109 1 L HA 0.563 4.904 4.340 0.003 0.000 0.207 1 L C 1.315 178.182 176.870 -0.004 0.000 1.086 1 L CA 1.158 55.988 54.840 -0.017 0.000 0.760 1 L CB -1.155 40.897 42.059 -0.012 0.000 0.910 1 L HN 0.291 nan 8.230 nan 0.000 0.437 2 G N -0.018 108.776 108.800 -0.011 0.000 2.507 2 G HA2 0.415 4.377 3.960 0.003 0.000 0.271 2 G HA3 0.415 4.377 3.960 0.003 0.000 0.271 2 G C -1.885 173.028 174.900 0.021 0.000 1.189 2 G CA -0.752 44.359 45.100 0.019 0.000 0.859 2 G HN 0.104 nan 8.290 nan 0.000 0.542 3 P HA 0.036 nan 4.420 nan 0.000 0.231 3 P C 0.480 177.877 177.300 0.161 0.000 1.168 3 P CA 0.058 63.230 63.100 0.121 0.000 0.779 3 P CB 0.344 32.120 31.700 0.127 0.000 0.844 4 L N 0.374 121.657 121.223 0.100 0.000 2.276 4 L HA 0.406 4.748 4.340 0.003 0.000 0.286 4 L C -0.872 176.066 176.870 0.115 0.000 1.061 4 L CA -0.646 54.280 54.840 0.143 0.000 0.807 4 L CB 0.204 42.317 42.059 0.090 0.000 1.177 4 L HN -0.188 nan 8.230 nan 0.000 0.429 5 W N 6.739 128.084 121.300 0.076 0.000 2.433 5 W HA 0.578 5.239 4.660 0.003 0.000 0.315 5 W C -0.609 175.942 176.519 0.054 0.000 1.087 5 W CA -0.421 56.963 57.345 0.065 0.000 1.205 5 W CB 1.332 30.818 29.460 0.044 0.000 1.288 5 W HN 0.413 nan 8.180 nan 0.000 0.504 6 L N 0.450 121.835 121.223 0.270 0.000 2.194 6 L HA 0.824 5.165 4.340 0.003 0.000 0.248 6 L C -0.588 176.413 176.870 0.218 0.000 1.071 6 L CA -1.185 53.776 54.840 0.202 0.000 0.901 6 L CB 0.739 42.872 42.059 0.123 0.000 1.497 6 L HN 0.333 nan 8.230 nan 0.000 0.442 7 D N -0.863 119.656 120.400 0.198 0.000 2.566 7 D HA 0.677 5.319 4.640 0.003 0.000 0.254 7 D C -0.692 175.707 176.300 0.165 0.000 1.090 7 D CA -0.558 53.579 54.000 0.229 0.000 1.034 7 D CB 1.674 42.701 40.800 0.379 0.000 1.434 7 D HN 0.758 nan 8.370 nan 0.000 0.509 8 V N -4.191 115.824 119.914 0.169 0.000 3.074 8 V HA 0.818 4.940 4.120 0.003 0.000 0.314 8 V C 1.031 177.191 176.094 0.109 0.000 1.117 8 V CA -0.303 62.067 62.300 0.118 0.000 1.014 8 V CB 1.056 32.942 31.823 0.105 0.000 1.057 8 V HN 0.833 nan 8.190 nan 0.000 0.438 9 A N 1.509 124.366 122.820 0.062 0.000 1.929 9 A HA 0.614 4.936 4.320 0.003 0.000 0.216 9 A C 1.336 178.919 177.584 -0.002 0.000 1.176 9 A CA 1.555 53.607 52.037 0.025 0.000 0.628 9 A CB -0.746 18.254 19.000 -0.000 0.000 0.816 9 A HN 1.853 nan 8.150 nan 0.000 0.444 10 G N -3.239 105.561 108.800 -0.001 0.000 2.896 10 G HA2 0.404 4.366 3.960 0.003 0.000 0.247 10 G HA3 0.404 4.366 3.960 0.003 0.000 0.247 10 G C 0.222 175.146 174.900 0.040 0.000 1.187 10 G CA 0.087 45.129 45.100 -0.096 0.000 0.837 10 G HN 0.105 nan 8.290 nan 0.000 0.559 11 Y N 0.553 120.882 120.300 0.048 0.000 2.420 11 Y HA 0.243 4.795 4.550 0.003 0.000 0.292 11 Y C 1.114 177.026 175.900 0.020 0.000 1.119 11 Y CA 0.539 58.657 58.100 0.032 0.000 1.229 11 Y CB 0.478 38.932 38.460 -0.009 0.000 1.026 11 Y HN 0.184 nan 8.280 nan 0.000 0.554 12 E N 0.314 120.609 120.200 0.158 0.000 2.312 12 E HA 0.299 4.650 4.350 0.003 0.000 0.267 12 E C -1.660 174.981 176.600 0.068 0.000 0.894 12 E CA -1.194 55.263 56.400 0.095 0.000 0.773 12 E CB 2.499 32.241 29.700 0.070 0.000 1.241 12 E HN -0.129 nan 8.360 nan 0.000 0.432 13 L N 2.263 123.520 121.223 0.057 0.000 2.367 13 L HA 0.136 4.478 4.340 0.003 0.000 0.275 13 L C 0.062 176.954 176.870 0.036 0.000 1.129 13 L CA 0.381 55.250 54.840 0.048 0.000 0.839 13 L CB 0.774 42.859 42.059 0.044 0.000 1.133 13 L HN 0.596 nan 8.230 nan 0.000 0.453 14 S N 3.332 119.051 115.700 0.032 0.000 2.652 14 S HA 0.549 5.021 4.470 0.003 0.000 0.270 14 S C 1.245 175.859 174.600 0.023 0.000 1.243 14 S CA -0.225 57.989 58.200 0.024 0.000 0.999 14 S CB 1.204 64.416 63.200 0.020 0.000 0.973 14 S HN 0.801 nan 8.310 nan 0.000 0.544 15 A N 0.481 123.312 122.820 0.019 0.000 1.940 15 A HA -0.127 4.194 4.320 0.003 0.000 0.219 15 A C 2.119 179.715 177.584 0.021 0.000 1.176 15 A CA 1.770 53.818 52.037 0.018 0.000 0.631 15 A CB -1.207 17.801 19.000 0.014 0.000 0.814 15 A HN 1.009 nan 8.150 nan 0.000 0.446 16 E N -0.130 120.082 120.200 0.021 0.000 2.058 16 E HA -0.264 4.088 4.350 0.003 0.000 0.194 16 E C 1.339 177.956 176.600 0.029 0.000 0.997 16 E CA 1.519 57.933 56.400 0.023 0.000 0.801 16 E CB -0.190 29.522 29.700 0.020 0.000 0.746 16 E HN 0.562 nan 8.360 nan 0.000 0.450 17 D N 0.186 120.605 120.400 0.031 0.000 2.104 17 D HA -0.178 4.464 4.640 0.003 0.000 0.194 17 D C 2.112 178.434 176.300 0.037 0.000 0.994 17 D CA 1.059 55.082 54.000 0.038 0.000 0.830 17 D CB -0.310 40.515 40.800 0.042 0.000 0.959 17 D HN 0.197 nan 8.370 nan 0.000 0.452 18 R N 0.629 121.148 120.500 0.031 0.000 2.105 18 R HA -0.104 4.238 4.340 0.003 0.000 0.239 18 R C 2.260 178.578 176.300 0.030 0.000 1.135 18 R CA 1.023 57.140 56.100 0.028 0.000 0.967 18 R CB -0.119 30.194 30.300 0.022 0.000 0.861 18 R HN 0.375 nan 8.270 nan 0.000 0.442 19 E N 0.520 120.739 120.200 0.032 0.000 2.047 19 E HA -0.182 4.169 4.350 0.003 0.000 0.191 19 E C 2.057 178.691 176.600 0.056 0.000 0.987 19 E CA 0.949 57.372 56.400 0.038 0.000 0.799 19 E CB -0.121 29.601 29.700 0.036 0.000 0.752 19 E HN 0.317 nan 8.360 nan 0.000 0.449 20 I N 1.117 121.720 120.570 0.055 0.000 2.394 20 I HA -0.233 3.939 4.170 0.003 0.000 0.251 20 I C 2.045 178.209 176.117 0.078 0.000 1.136 20 I CA 0.731 62.072 61.300 0.069 0.000 1.425 20 I CB 0.129 38.156 38.000 0.045 0.000 1.079 20 I HN 0.086 nan 8.210 nan 0.000 0.425 21 L N 0.071 121.327 121.223 0.055 0.000 2.265 21 L HA -0.221 4.120 4.340 0.003 0.000 0.215 21 L C 2.142 179.039 176.870 0.044 0.000 1.117 21 L CA 1.110 55.976 54.840 0.043 0.000 0.782 21 L CB -0.480 41.596 42.059 0.028 0.000 0.914 21 L HN 0.359 nan 8.230 nan 0.000 0.441 22 Q N -1.550 118.280 119.800 0.051 0.000 2.403 22 Q HA -0.040 4.302 4.340 0.003 0.000 0.203 22 Q C 0.248 176.272 176.000 0.040 0.000 0.932 22 Q CA -0.062 55.760 55.803 0.032 0.000 0.945 22 Q CB 0.049 28.796 28.738 0.015 0.000 1.045 22 Q HN 0.485 nan 8.270 nan 0.000 0.511 23 H N 1.620 120.690 119.070 0.001 0.000 2.929 23 H HA 0.010 4.567 4.556 0.003 0.000 0.317 23 H C -1.629 173.698 175.328 -0.001 0.000 1.031 23 H CA -1.444 54.606 56.048 0.004 0.000 1.466 23 H CB 1.139 30.907 29.762 0.010 0.000 1.482 23 H HN -0.088 nan 8.280 nan 0.000 0.561 24 P HA -0.132 nan 4.420 nan 0.000 0.221 24 P C 1.077 178.454 177.300 0.129 0.000 1.145 24 P CA 1.191 64.293 63.100 0.003 0.000 0.795 24 P CB 0.283 31.937 31.700 -0.076 0.000 0.775 25 T N -0.823 113.945 114.554 0.357 0.000 3.007 25 T HA 0.004 4.356 4.350 0.003 0.000 0.270 25 T C 0.869 175.634 174.700 0.109 0.000 1.107 25 T CA 0.461 62.692 62.100 0.219 0.000 1.118 25 T CB -0.436 68.555 68.868 0.204 0.000 0.889 25 T HN -0.088 nan 8.240 nan 0.000 0.506 26 V N 1.323 121.300 119.914 0.105 0.000 2.555 26 V HA 0.469 4.591 4.120 0.003 0.000 0.286 26 V C 1.404 177.468 176.094 -0.050 0.000 1.044 26 V CA 0.223 62.534 62.300 0.019 0.000 1.026 26 V CB 1.274 33.116 31.823 0.031 0.000 0.981 26 V HN 0.423 nan 8.190 nan 0.000 0.480 27 G N 2.789 111.496 108.800 -0.155 0.000 2.815 27 G HA2 0.588 4.549 3.960 0.003 0.000 0.215 27 G HA3 0.588 4.549 3.960 0.003 0.000 0.215 27 G C 0.329 174.905 174.900 -0.540 0.000 1.054 27 G CA 0.530 45.467 45.100 -0.273 0.000 0.832 27 G HN 1.089 nan 8.290 nan 0.000 0.557 28 G N -0.986 107.430 108.800 -0.641 0.000 2.646 28 G HA2 0.491 4.453 3.960 0.003 0.000 0.291 28 G HA3 0.491 4.453 3.960 0.003 0.000 0.291 28 G C -2.117 172.646 174.900 -0.229 0.000 1.445 28 G CA -0.409 44.176 45.100 -0.859 0.000 0.814 28 G HN 0.423 nan 8.290 nan 0.000 0.495 29 V N 1.562 121.480 119.914 0.007 0.000 2.531 29 V HA 0.478 4.600 4.120 0.003 0.000 0.301 29 V C -0.350 175.975 176.094 0.385 0.000 1.034 29 V CA -0.808 61.614 62.300 0.205 0.000 0.865 29 V CB 1.613 33.506 31.823 0.115 0.000 0.995 29 V HN 0.620 nan 8.190 nan 0.000 0.424 30 I N 5.581 126.353 120.570 0.337 0.000 2.353 30 I HA 0.442 4.614 4.170 0.003 0.000 0.293 30 I C -0.151 175.892 176.117 -0.124 0.000 0.992 30 I CA -0.245 61.114 61.300 0.097 0.000 1.268 30 I CB 1.518 39.459 38.000 -0.098 0.000 1.387 30 I HN 0.393 nan 8.210 nan 0.000 0.478 31 L N 5.975 127.077 121.223 -0.202 0.000 2.334 31 L HA 0.550 4.892 4.340 0.003 0.000 0.275 31 L C -0.601 175.991 176.870 -0.464 0.000 1.036 31 L CA -0.417 54.356 54.840 -0.111 0.000 0.807 31 L CB 1.305 43.490 42.059 0.211 0.000 1.231 31 L HN 0.360 nan 8.230 nan 0.000 0.438 32 F N -1.282 118.769 119.950 0.169 0.000 2.679 32 F HA 0.431 4.960 4.527 0.003 0.000 0.341 32 F C 1.334 177.258 175.800 0.205 0.000 1.095 32 F CA -0.520 57.543 58.000 0.105 0.000 1.004 32 F CB 1.229 40.267 39.000 0.063 0.000 1.388 32 F HN 0.487 nan 8.300 nan 0.000 0.505 33 G N 0.227 109.248 108.800 0.367 0.000 2.469 33 G HA2 -0.268 3.694 3.960 0.003 0.000 0.220 33 G HA3 -0.268 3.694 3.960 0.003 0.000 0.220 33 G C 1.499 176.620 174.900 0.368 0.000 1.136 33 G CA 1.118 46.419 45.100 0.334 0.000 0.759 33 G HN 0.670 nan 8.290 nan 0.000 0.562 34 R N 0.256 120.932 120.500 0.293 0.000 2.241 34 R HA 0.058 4.399 4.340 0.003 0.000 0.224 34 R C 1.417 177.871 176.300 0.256 0.000 1.101 34 R CA 1.583 57.809 56.100 0.211 0.000 0.995 34 R CB -0.548 29.805 30.300 0.089 0.000 0.870 34 R HN 0.391 nan 8.270 nan 0.000 0.463 35 N N -0.889 118.040 118.700 0.382 0.000 2.336 35 N HA -0.003 4.739 4.740 0.003 0.000 0.189 35 N C -1.020 174.797 175.510 0.511 0.000 1.113 35 N CA -0.050 53.250 53.050 0.418 0.000 0.858 35 N CB 0.350 39.042 38.487 0.342 0.000 0.970 35 N HN 0.214 nan 8.380 nan 0.000 0.471 36 Y N 0.417 120.940 120.300 0.372 0.000 2.326 36 Y HA 0.219 4.771 4.550 0.003 0.000 0.331 36 Y C 0.514 176.439 175.900 0.042 0.000 0.962 36 Y CA -0.660 57.507 58.100 0.112 0.000 1.167 36 Y CB 0.546 39.044 38.460 0.064 0.000 1.148 36 Y HN 0.029 nan 8.280 nan 0.000 0.463 37 H N 3.343 121.813 119.070 -1.000 0.000 2.393 37 H HA 0.183 4.741 4.556 0.003 0.000 0.301 37 H C -0.798 173.919 175.328 -1.019 0.000 1.019 37 H CA 1.411 56.853 56.048 -1.011 0.000 1.311 37 H CB 0.904 29.898 29.762 -1.281 0.000 1.475 37 H HN 0.824 nan 8.280 nan 0.000 0.572 38 D N -1.833 118.038 120.400 -0.882 0.000 2.639 38 D HA 0.111 4.753 4.640 0.003 0.000 0.271 38 D C 0.204 176.372 176.300 -0.219 0.000 1.254 38 D CA -0.694 53.013 54.000 -0.489 0.000 0.810 38 D CB 0.489 41.215 40.800 -0.123 0.000 1.351 38 D HN -0.120 nan 8.370 nan 0.000 0.427 39 N N -0.512 118.232 118.700 0.074 0.000 2.069 39 N HA -0.177 4.565 4.740 0.003 0.000 0.191 39 N C 1.276 176.885 175.510 0.165 0.000 1.031 39 N CA 1.212 54.383 53.050 0.201 0.000 0.852 39 N CB -0.107 38.527 38.487 0.246 0.000 1.018 39 N HN 0.450 nan 8.380 nan 0.000 0.423 40 Q N 1.042 120.890 119.800 0.080 0.000 2.119 40 Q HA -0.110 4.232 4.340 0.003 0.000 0.201 40 Q C 2.097 178.105 176.000 0.013 0.000 0.972 40 Q CA 0.922 56.753 55.803 0.047 0.000 0.847 40 Q CB -0.523 28.228 28.738 0.021 0.000 0.903 40 Q HN 0.479 nan 8.270 nan 0.000 0.433 41 Q N 0.674 120.451 119.800 -0.037 0.000 2.084 41 Q HA -0.147 4.195 4.340 0.003 0.000 0.202 41 Q C 2.041 178.029 176.000 -0.020 0.000 0.978 41 Q CA 1.006 56.768 55.803 -0.068 0.000 0.844 41 Q CB -0.239 28.389 28.738 -0.183 0.000 0.898 41 Q HN 0.347 nan 8.270 nan 0.000 0.426 42 L N 0.736 121.960 121.223 0.002 0.000 2.017 42 L HA -0.130 4.212 4.340 0.003 0.000 0.208 42 L C 2.420 179.329 176.870 0.064 0.000 1.073 42 L CA 1.481 56.348 54.840 0.044 0.000 0.745 42 L CB -0.756 41.346 42.059 0.071 0.000 0.894 42 L HN 0.257 nan 8.230 nan 0.000 0.432 43 L N -0.540 120.740 121.223 0.094 0.000 2.042 43 L HA -0.241 4.101 4.340 0.003 0.000 0.210 43 L C 2.640 179.528 176.870 0.031 0.000 1.076 43 L CA 1.434 56.310 54.840 0.061 0.000 0.749 43 L CB -0.827 41.260 42.059 0.046 0.000 0.893 43 L HN 0.415 nan 8.230 nan 0.000 0.432 44 A N -0.490 122.345 122.820 0.026 0.000 1.930 44 A HA -0.200 4.122 4.320 0.003 0.000 0.217 44 A C 2.164 179.764 177.584 0.027 0.000 1.175 44 A CA 1.505 53.553 52.037 0.018 0.000 0.627 44 A CB -0.627 18.379 19.000 0.010 0.000 0.815 44 A HN 0.326 nan 8.150 nan 0.000 0.443 45 L N 0.492 121.739 121.223 0.039 0.000 2.017 45 L HA -0.162 4.180 4.340 0.003 0.000 0.208 45 L C 1.739 178.640 176.870 0.050 0.000 1.073 45 L CA 2.344 57.217 54.840 0.055 0.000 0.745 45 L CB -0.800 41.307 42.059 0.080 0.000 0.894 45 L HN 0.325 nan 8.230 nan 0.000 0.432 46 N N -0.124 118.604 118.700 0.047 0.000 2.270 46 N HA -0.185 4.557 4.740 0.003 0.000 0.181 46 N C 1.785 177.309 175.510 0.022 0.000 1.016 46 N CA 1.227 54.302 53.050 0.041 0.000 0.870 46 N CB -0.258 38.255 38.487 0.044 0.000 0.979 46 N HN 0.452 nan 8.380 nan 0.000 0.431 47 K N 0.973 121.383 120.400 0.016 0.000 2.057 47 K HA -0.037 4.285 4.320 0.003 0.000 0.207 47 K C 1.872 178.477 176.600 0.009 0.000 1.049 47 K CA 1.328 57.618 56.287 0.006 0.000 0.931 47 K CB -0.067 32.434 32.500 0.002 0.000 0.714 47 K HN 0.089 nan 8.250 nan 0.000 0.440 48 A N 1.166 123.997 122.820 0.017 0.000 1.930 48 A HA -0.108 4.214 4.320 0.003 0.000 0.217 48 A C 2.074 179.670 177.584 0.020 0.000 1.175 48 A CA 1.351 53.399 52.037 0.019 0.000 0.627 48 A CB -0.517 18.497 19.000 0.025 0.000 0.815 48 A HN 0.352 nan 8.150 nan 0.000 0.443 49 I N -0.771 119.814 120.570 0.025 0.000 2.179 49 I HA -0.286 3.885 4.170 0.003 0.000 0.242 49 I C 2.783 178.906 176.117 0.009 0.000 1.088 49 I CA 1.424 62.738 61.300 0.024 0.000 1.357 49 I CB -0.303 37.717 38.000 0.034 0.000 1.051 49 I HN 0.296 nan 8.210 nan 0.000 0.409 50 R N 0.003 120.506 120.500 0.004 0.000 2.092 50 R HA -0.174 4.168 4.340 0.003 0.000 0.231 50 R C 2.319 178.616 176.300 -0.005 0.000 1.119 50 R CA 0.964 57.061 56.100 -0.006 0.000 0.970 50 R CB -0.401 29.893 30.300 -0.010 0.000 0.864 50 R HN 0.426 nan 8.270 nan 0.000 0.440 51 Q N 0.949 120.749 119.800 -0.001 0.000 2.050 51 Q HA -0.126 4.216 4.340 0.003 0.000 0.202 51 Q C 1.975 177.975 176.000 0.001 0.000 0.980 51 Q CA 2.003 57.805 55.803 -0.001 0.000 0.840 51 Q CB -0.068 28.671 28.738 0.002 0.000 0.898 51 Q HN 0.324 nan 8.270 nan 0.000 0.424 52 A N 0.660 123.483 122.820 0.005 0.000 1.898 52 A HA -0.034 4.287 4.320 0.003 0.000 0.216 52 A C 2.300 179.886 177.584 0.005 0.000 1.181 52 A CA 1.828 53.869 52.037 0.008 0.000 0.620 52 A CB -0.773 18.235 19.000 0.015 0.000 0.819 52 A HN 0.491 nan 8.150 nan 0.000 0.442 53 A N -1.548 121.273 122.820 0.001 0.000 1.933 53 A HA -0.033 4.289 4.320 0.003 0.000 0.218 53 A C 1.594 179.172 177.584 -0.009 0.000 1.175 53 A CA 2.057 54.090 52.037 -0.006 0.000 0.628 53 A CB -0.296 18.694 19.000 -0.016 0.000 0.814 53 A HN 0.568 nan 8.150 nan 0.000 0.444 54 K N -2.094 118.300 120.400 -0.009 0.000 9.188 54 K HA -0.258 4.064 4.320 0.003 0.000 0.503 54 K C 0.739 177.330 176.600 -0.014 0.000 0.367 54 K CA 1.954 58.234 56.287 -0.011 0.000 1.958 54 K CB -1.265 31.229 32.500 -0.010 0.000 0.698 54 K HN 0.788 nan 8.250 nan 0.000 1.029 55 R N 2.902 123.392 120.500 -0.017 0.000 2.637 55 R HA 0.306 4.648 4.340 0.003 0.000 0.269 55 R C -2.762 173.522 176.300 -0.026 0.000 1.089 55 R CA -1.355 54.733 56.100 -0.021 0.000 1.177 55 R CB -0.309 29.978 30.300 -0.022 0.000 1.091 55 R HN -0.097 nan 8.270 nan 0.000 0.540 56 P HA 0.031 nan 4.420 nan 0.000 0.264 56 P C -0.656 176.612 177.300 -0.053 0.000 1.183 56 P CA 0.344 63.423 63.100 -0.035 0.000 0.763 56 P CB 0.407 32.090 31.700 -0.029 0.000 0.807 57 I N 2.360 122.892 120.570 -0.065 0.000 2.865 57 I HA 0.345 4.517 4.170 0.003 0.000 0.302 57 I C -1.266 174.777 176.117 -0.124 0.000 1.140 57 I CA -1.277 59.959 61.300 -0.107 0.000 1.021 57 I CB 1.624 39.570 38.000 -0.090 0.000 1.233 57 I HN 0.080 nan 8.210 nan 0.000 0.427 58 L N 6.836 127.920 121.223 -0.231 0.000 2.334 58 L HA 0.504 4.846 4.340 0.003 0.000 0.277 58 L C -0.730 176.052 176.870 -0.147 0.000 1.075 58 L CA -0.448 54.265 54.840 -0.212 0.000 0.804 58 L CB 1.352 43.190 42.059 -0.370 0.000 1.174 58 L HN 0.424 nan 8.230 nan 0.000 0.438 59 I N 1.964 122.551 120.570 0.030 0.000 2.418 59 I HA 0.554 4.726 4.170 0.003 0.000 0.287 59 I C 0.242 176.473 176.117 0.190 0.000 1.008 59 I CA -0.297 61.079 61.300 0.127 0.000 1.104 59 I CB 1.891 39.939 38.000 0.080 0.000 1.264 59 I HN 0.636 nan 8.210 nan 0.000 0.438 60 G N 4.303 113.280 108.800 0.295 0.000 2.605 60 G HA2 0.759 4.720 3.960 0.003 0.000 0.296 60 G HA3 0.759 4.720 3.960 0.003 0.000 0.296 60 G C -1.801 173.082 174.900 -0.030 0.000 1.304 60 G CA -0.678 44.431 45.100 0.014 0.000 0.941 60 G HN 0.413 nan 8.290 nan 0.000 0.475 61 V N -0.454 119.339 119.914 -0.201 0.000 3.147 61 V HA 0.430 4.552 4.120 0.003 0.000 0.299 61 V C -1.633 174.372 176.094 -0.149 0.000 1.302 61 V CA -0.978 61.174 62.300 -0.246 0.000 1.015 61 V CB 2.480 34.012 31.823 -0.485 0.000 1.086 61 V HN 0.732 nan 8.190 nan 0.000 0.437 62 D N 4.331 124.638 120.400 -0.155 0.000 2.402 62 D HA 0.292 4.934 4.640 0.003 0.000 0.235 62 D C -0.431 175.748 176.300 -0.201 0.000 1.226 62 D CA 0.392 54.343 54.000 -0.082 0.000 0.918 62 D CB 1.407 42.171 40.800 -0.061 0.000 1.043 62 D HN 0.526 nan 8.370 nan 0.000 0.506 63 Q N 1.767 121.467 119.800 -0.166 0.000 2.771 63 Q HA 0.147 4.488 4.340 0.003 0.000 0.247 63 Q C 0.032 176.013 176.000 -0.032 0.000 0.986 63 Q CA -0.230 55.465 55.803 -0.181 0.000 0.713 63 Q CB 0.749 29.328 28.738 -0.265 0.000 1.241 63 Q HN 0.244 nan 8.270 nan 0.000 0.488 64 E N 1.435 121.615 120.200 -0.034 0.000 2.307 64 E HA 0.342 4.694 4.350 0.003 0.000 0.195 64 E C 0.325 176.928 176.600 0.004 0.000 0.975 64 E CA 0.387 56.783 56.400 -0.007 0.000 0.878 64 E CB 0.708 30.357 29.700 -0.085 0.000 0.845 64 E HN 0.751 nan 8.360 nan 0.000 0.488 65 G N -0.157 108.624 108.800 -0.032 0.000 2.570 65 G HA2 0.146 4.108 3.960 0.003 0.000 0.686 65 G HA3 0.146 4.108 3.960 0.003 0.000 0.686 65 G C 0.445 175.255 174.900 -0.149 0.000 1.257 65 G CA -0.724 44.341 45.100 -0.057 0.000 0.846 65 G HN 0.579 nan 8.290 nan 0.000 0.627 66 G N 0.289 108.982 108.800 -0.179 0.000 2.565 66 G HA2 -0.278 3.684 3.960 0.003 0.000 0.295 66 G HA3 -0.278 3.684 3.960 0.003 0.000 0.295 66 G C 1.235 176.042 174.900 -0.156 0.000 1.165 66 G CA 1.364 46.327 45.100 -0.229 0.000 0.977 66 G HN 1.550 nan 8.290 nan 0.000 0.546 67 R N -0.321 120.086 120.500 -0.154 0.000 2.235 67 R HA 0.252 4.593 4.340 0.003 0.000 0.213 67 R C 0.539 176.784 176.300 -0.093 0.000 1.059 67 R CA 1.027 57.062 56.100 -0.109 0.000 0.997 67 R CB 0.083 30.321 30.300 -0.104 0.000 0.884 67 R HN 0.258 nan 8.270 nan 0.000 0.462 68 V N 1.505 121.355 119.914 -0.105 0.000 2.250 68 V HA 0.219 4.341 4.120 0.003 0.000 0.268 68 V C -0.647 175.377 176.094 -0.117 0.000 1.043 68 V CA -0.496 61.747 62.300 -0.095 0.000 0.814 68 V CB 0.999 32.773 31.823 -0.081 0.000 1.072 68 V HN 0.119 nan 8.190 nan 0.000 0.451 69 Q N 3.435 123.158 119.800 -0.129 0.000 2.650 69 Q HA 0.386 4.728 4.340 0.003 0.000 0.239 69 Q C 0.592 176.461 176.000 -0.219 0.000 0.893 69 Q CA -0.705 54.990 55.803 -0.180 0.000 0.755 69 Q CB 1.217 29.880 28.738 -0.126 0.000 1.349 69 Q HN 0.515 nan 8.270 nan 0.000 0.461 70 R N 2.023 122.304 120.500 -0.364 0.000 2.092 70 R HA 0.030 4.372 4.340 0.003 0.000 0.231 70 R C 0.011 176.159 176.300 -0.254 0.000 1.119 70 R CA 1.129 57.024 56.100 -0.341 0.000 0.970 70 R CB -0.004 29.936 30.300 -0.601 0.000 0.864 70 R HN 0.464 nan 8.270 nan 0.000 0.440 71 F N 0.638 120.234 119.950 -0.591 0.000 2.332 71 F HA 0.402 4.931 4.527 0.002 0.000 0.368 71 F C 1.415 176.747 175.800 -0.779 0.000 1.110 71 F CA -0.843 56.483 58.000 -1.123 0.000 1.087 71 F CB 1.321 39.116 39.000 -2.010 0.000 1.235 71 F HN -0.204 nan 8.300 nan 0.000 0.470 72 R N 1.054 121.480 120.500 -0.122 0.000 2.191 72 R HA 0.092 4.434 4.340 0.003 0.000 0.187 72 R C -0.042 176.401 176.300 0.238 0.000 1.078 72 R CA -0.236 55.901 56.100 0.062 0.000 1.139 72 R CB 0.199 30.539 30.300 0.066 0.000 1.120 72 R HN 0.525 nan 8.270 nan 0.000 0.536 73 E N 1.086 121.466 120.200 0.300 0.000 2.406 73 E HA 0.065 4.417 4.350 0.003 0.000 0.258 73 E C 0.348 177.198 176.600 0.417 0.000 1.043 73 E CA 0.750 57.327 56.400 0.295 0.000 0.929 73 E CB 0.480 30.298 29.700 0.196 0.000 0.969 73 E HN 0.619 nan 8.360 nan 0.000 0.462 74 G N 3.118 112.115 108.800 0.329 0.000 2.176 74 G HA2 -0.286 3.676 3.960 0.003 0.000 0.253 74 G HA3 -0.286 3.676 3.960 0.003 0.000 0.253 74 G C -0.173 174.904 174.900 0.294 0.000 0.979 74 G CA -0.318 44.969 45.100 0.312 0.000 0.641 74 G HN 0.426 nan 8.290 nan 0.000 0.530 75 F N 1.419 121.474 119.950 0.175 0.000 2.523 75 F HA 0.711 5.240 4.527 0.002 0.000 0.329 75 F C 1.019 176.948 175.800 0.215 0.000 1.061 75 F CA -0.622 57.478 58.000 0.166 0.000 0.967 75 F CB 1.821 40.837 39.000 0.028 0.000 1.218 75 F HN -0.013 nan 8.300 nan 0.000 0.480 76 S N 1.304 117.262 115.700 0.429 0.000 2.533 76 S HA 0.216 4.688 4.470 0.003 0.000 0.282 76 S C -0.027 174.714 174.600 0.235 0.000 1.304 76 S CA -0.424 57.952 58.200 0.294 0.000 1.063 76 S CB 0.320 63.666 63.200 0.243 0.000 0.881 76 S HN 0.408 nan 8.310 nan 0.000 0.493 77 R N 2.717 123.313 120.500 0.160 0.000 2.442 77 R HA 0.222 4.564 4.340 0.003 0.000 0.291 77 R C -0.521 175.838 176.300 0.099 0.000 1.069 77 R CA 0.066 56.231 56.100 0.109 0.000 1.022 77 R CB -0.055 30.291 30.300 0.076 0.000 0.976 77 R HN 0.439 nan 8.270 nan 0.000 0.443 78 I N 7.577 128.197 120.570 0.083 0.000 2.359 78 I HA 0.364 4.536 4.170 0.003 0.000 0.294 78 I C -1.950 174.164 176.117 -0.006 0.000 0.987 78 I CA -2.761 58.602 61.300 0.104 0.000 1.225 78 I CB 1.367 39.464 38.000 0.161 0.000 1.366 78 I HN 0.562 nan 8.210 nan 0.000 0.466 79 P HA 0.264 nan 4.420 nan 0.000 0.274 79 P C -2.717 174.289 177.300 -0.490 0.000 1.256 79 P CA -1.648 61.263 63.100 -0.315 0.000 0.795 79 P CB -0.544 30.963 31.700 -0.321 0.000 1.038 80 P HA -0.025 nan 4.420 nan 0.000 0.266 80 P C 0.782 177.639 177.300 -0.738 0.000 1.195 80 P CA 0.416 63.090 63.100 -0.711 0.000 0.768 80 P CB 0.016 31.218 31.700 -0.831 0.000 0.838 81 A N 3.356 125.791 122.820 -0.641 0.000 1.986 81 A HA -0.282 4.040 4.320 0.003 0.000 0.220 81 A C 2.163 179.380 177.584 -0.612 0.000 1.171 81 A CA 1.785 53.318 52.037 -0.840 0.000 0.640 81 A CB -1.275 16.851 19.000 -1.458 0.000 0.811 81 A HN 0.678 nan 8.150 nan 0.000 0.451 82 Q N -1.685 117.858 119.800 -0.429 0.000 2.181 82 Q HA -0.235 4.107 4.340 0.003 0.000 0.205 82 Q C 1.583 177.494 176.000 -0.149 0.000 0.980 82 Q CA 1.802 57.470 55.803 -0.224 0.000 0.862 82 Q CB -0.246 28.289 28.738 -0.338 0.000 0.905 82 Q HN 0.748 nan 8.270 nan 0.000 0.429 83 Y N -0.560 119.459 120.300 -0.468 0.000 2.293 83 Y HA -0.197 4.354 4.550 0.002 0.000 0.291 83 Y C 1.761 177.492 175.900 -0.281 0.000 1.137 83 Y CA 0.523 58.373 58.100 -0.416 0.000 1.202 83 Y CB -0.962 37.331 38.460 -0.278 0.000 0.990 83 Y HN 0.254 nan 8.280 nan 0.000 0.537 84 Y N -0.559 119.815 120.300 0.124 0.000 2.128 84 Y HA -0.223 4.327 4.550 -0.000 0.000 0.284 84 Y C 2.583 178.492 175.900 0.015 0.000 1.154 84 Y CA 1.071 59.269 58.100 0.163 0.000 1.149 84 Y CB -0.702 37.938 38.460 0.299 0.000 0.976 84 Y HN 0.036 nan 8.280 nan 0.000 0.505 85 A N 0.220 122.952 122.820 -0.147 0.000 2.168 85 A HA -0.094 4.228 4.320 0.003 0.000 0.215 85 A C 2.005 179.505 177.584 -0.140 0.000 1.152 85 A CA 0.816 52.606 52.037 -0.411 0.000 0.716 85 A CB -0.464 18.158 19.000 -0.630 0.000 0.794 85 A HN 0.435 nan 8.150 nan 0.000 0.465 86 R N -0.432 119.947 120.500 -0.203 0.000 2.240 86 R HA 0.252 4.593 4.340 0.003 0.000 0.203 86 R C 0.886 177.181 176.300 -0.010 0.000 1.011 86 R CA 0.442 56.338 56.100 -0.341 0.000 1.007 86 R CB -0.119 29.533 30.300 -1.080 0.000 0.911 86 R HN 0.445 nan 8.270 nan 0.000 0.468 87 A N 1.453 124.380 122.820 0.178 0.000 2.286 87 A HA 0.093 4.415 4.320 0.003 0.000 0.286 87 A C 1.042 178.743 177.584 0.196 0.000 1.097 87 A CA -0.545 51.666 52.037 0.290 0.000 0.821 87 A CB 0.569 19.759 19.000 0.316 0.000 1.076 87 A HN 0.379 nan 8.150 nan 0.000 0.490 88 E N 0.068 120.364 120.200 0.161 0.000 2.204 88 E HA -0.191 4.161 4.350 0.003 0.000 0.194 88 E C 0.386 177.059 176.600 0.122 0.000 0.989 88 E CA 1.373 57.845 56.400 0.120 0.000 0.824 88 E CB -0.422 29.329 29.700 0.085 0.000 0.756 88 E HN 0.805 nan 8.360 nan 0.000 0.477 89 N N -0.188 118.595 118.700 0.139 0.000 2.660 89 N HA 0.238 4.980 4.740 0.003 0.000 0.316 89 N C 1.060 176.683 175.510 0.188 0.000 1.774 89 N CA -0.197 52.931 53.050 0.130 0.000 0.946 89 N CB 1.251 39.793 38.487 0.090 0.000 1.322 89 N HN 0.092 nan 8.380 nan 0.000 0.492 90 G N 0.317 109.276 108.800 0.265 0.000 2.442 90 G HA2 -0.226 3.736 3.960 0.003 0.000 0.219 90 G HA3 -0.226 3.736 3.960 0.003 0.000 0.219 90 G C 1.253 176.383 174.900 0.384 0.000 1.141 90 G CA 0.859 46.206 45.100 0.412 0.000 0.763 90 G HN 0.270 nan 8.290 nan 0.000 0.554 91 V N 0.523 120.540 119.914 0.171 0.000 2.358 91 V HA -0.140 3.982 4.120 0.003 0.000 0.246 91 V C 2.546 178.654 176.094 0.023 0.000 1.047 91 V CA 2.170 64.469 62.300 -0.002 0.000 1.035 91 V CB -0.316 31.438 31.823 -0.114 0.000 0.658 91 V HN 0.582 nan 8.190 nan 0.000 0.452 92 E N 0.195 120.421 120.200 0.045 0.000 2.058 92 E HA -0.217 4.135 4.350 0.003 0.000 0.194 92 E C 2.209 178.835 176.600 0.043 0.000 0.997 92 E CA 1.485 57.901 56.400 0.026 0.000 0.801 92 E CB -0.129 29.590 29.700 0.031 0.000 0.746 92 E HN 0.554 nan 8.360 nan 0.000 0.450 93 L N 0.133 121.425 121.223 0.115 0.000 2.156 93 L HA -0.074 4.268 4.340 0.003 0.000 0.208 93 L C 2.633 179.519 176.870 0.026 0.000 1.095 93 L CA 0.767 55.710 54.840 0.172 0.000 0.770 93 L CB -0.422 41.838 42.059 0.336 0.000 0.914 93 L HN 0.229 nan 8.230 nan 0.000 0.439 94 A N -0.347 122.387 122.820 -0.143 0.000 1.902 94 A HA -0.219 4.103 4.320 0.003 0.000 0.217 94 A C 2.315 179.771 177.584 -0.213 0.000 1.181 94 A CA 1.509 53.199 52.037 -0.577 0.000 0.623 94 A CB -0.416 18.480 19.000 -0.173 0.000 0.818 94 A HN 0.350 nan 8.150 nan 0.000 0.443 95 E N 0.216 120.360 120.200 -0.093 0.000 2.077 95 E HA -0.231 4.121 4.350 0.003 0.000 0.193 95 E C 2.085 178.661 176.600 -0.039 0.000 0.989 95 E CA 1.599 57.958 56.400 -0.069 0.000 0.800 95 E CB -0.281 29.389 29.700 -0.050 0.000 0.746 95 E HN 0.770 nan 8.360 nan 0.000 0.452 96 Q N -0.625 119.168 119.800 -0.012 0.000 2.084 96 Q HA -0.116 4.226 4.340 0.003 0.000 0.202 96 Q C 2.175 178.254 176.000 0.132 0.000 0.978 96 Q CA 1.356 57.196 55.803 0.062 0.000 0.844 96 Q CB -0.323 28.446 28.738 0.051 0.000 0.898 96 Q HN 0.362 nan 8.270 nan 0.000 0.426 97 G N 0.297 109.149 108.800 0.086 0.000 2.421 97 G HA2 -0.228 3.734 3.960 0.003 0.000 0.216 97 G HA3 -0.228 3.734 3.960 0.003 0.000 0.216 97 G C 1.335 176.166 174.900 -0.115 0.000 1.171 97 G CA 0.807 46.025 45.100 0.196 0.000 0.775 97 G HN 0.478 nan 8.290 nan 0.000 0.543 98 G N -0.279 108.107 108.800 -0.690 0.000 2.402 98 G HA2 -0.214 3.747 3.960 0.003 0.000 0.216 98 G HA3 -0.214 3.747 3.960 0.003 0.000 0.216 98 G C 1.589 176.245 174.900 -0.407 0.000 1.162 98 G CA 0.877 45.181 45.100 -1.326 0.000 0.777 98 G HN 0.473 nan 8.290 nan 0.000 0.539 99 W N 0.663 121.791 121.300 -0.286 0.000 2.355 99 W HA 0.191 4.858 4.660 0.011 0.000 0.309 99 W C 1.330 177.848 176.519 -0.001 0.000 1.206 99 W CA 0.383 57.667 57.345 -0.102 0.000 1.284 99 W CB -0.354 29.071 29.460 -0.058 0.000 1.145 99 W HN 0.119 nan 8.180 nan 0.000 0.502 103 A N 0.657 123.334 122.820 -0.237 0.000 1.902 103 A HA -0.119 4.202 4.320 0.003 0.000 0.217 103 A C 1.694 179.314 177.584 0.059 0.000 1.181 103 A CA 1.993 53.941 52.037 -0.148 0.000 0.623 103 A CB -0.629 17.962 19.000 -0.683 0.000 0.818 103 A HN 0.625 nan 8.150 nan 0.000 0.443 104 E N -0.282 119.956 120.200 0.063 0.000 2.150 104 E HA -0.115 4.237 4.350 0.003 0.000 0.193 104 E C 1.964 178.680 176.600 0.193 0.000 0.985 104 E CA 0.899 57.340 56.400 0.068 0.000 0.814 104 E CB -0.259 29.525 29.700 0.141 0.000 0.752 104 E HN 0.632 nan 8.360 nan 0.000 0.466 105 L N 0.650 121.996 121.223 0.204 0.000 2.056 105 L HA -0.173 4.169 4.340 0.003 0.000 0.207 105 L C 2.476 179.379 176.870 0.055 0.000 1.078 105 L CA 0.936 55.897 54.840 0.202 0.000 0.749 105 L CB -0.313 41.806 42.059 0.100 0.000 0.901 105 L HN 0.154 nan 8.230 nan 0.000 0.433 106 I N -0.006 120.512 120.570 -0.087 0.000 2.286 106 I HA -0.271 3.900 4.170 0.003 0.000 0.248 106 I C 2.677 178.515 176.117 -0.465 0.000 1.115 106 I CA 1.106 62.225 61.300 -0.303 0.000 1.392 106 I CB -0.377 37.359 38.000 -0.440 0.000 1.065 106 I HN 0.199 nan 8.210 nan 0.000 0.418 107 A N -0.337 122.252 122.820 -0.386 0.000 2.125 107 A HA -0.198 4.124 4.320 0.003 0.000 0.219 107 A C 1.465 178.733 177.584 -0.525 0.000 1.156 107 A CA 1.444 53.232 52.037 -0.414 0.000 0.671 107 A CB -0.839 18.011 19.000 -0.251 0.000 0.794 107 A HN 0.528 nan 8.150 nan 0.000 0.459 108 H N -1.886 117.078 119.070 -0.177 0.000 2.528 108 H HA 0.261 4.818 4.556 0.002 0.000 0.282 108 H C -0.163 175.131 175.328 -0.057 0.000 1.097 108 H CA 0.253 56.244 56.048 -0.094 0.000 1.121 108 H CB 0.434 30.188 29.762 -0.014 0.000 1.590 108 H HN 0.382 nan 8.280 nan 0.000 0.553 109 D N 0.110 120.483 120.400 -0.046 0.000 2.947 109 D HA -0.157 4.485 4.640 0.003 0.000 0.224 109 D C -0.941 175.361 176.300 0.003 0.000 1.132 109 D CA 0.303 54.274 54.000 -0.049 0.000 0.801 109 D CB -1.257 39.522 40.800 -0.034 0.000 1.097 109 D HN 0.153 nan 8.370 nan 0.000 0.431 110 V N 0.856 120.786 119.914 0.027 0.000 2.427 110 V HA 0.261 4.383 4.120 0.003 0.000 0.286 110 V C 1.421 177.513 176.094 -0.003 0.000 1.034 110 V CA -0.501 61.829 62.300 0.050 0.000 0.893 110 V CB 1.836 33.731 31.823 0.120 0.000 0.982 110 V HN 0.052 nan 8.190 nan 0.000 0.452 111 D N 2.932 123.333 120.400 0.002 0.000 2.103 111 D HA 0.036 4.677 4.640 0.003 0.000 0.199 111 D C 0.190 176.473 176.300 -0.030 0.000 0.978 111 D CA 1.427 55.421 54.000 -0.009 0.000 0.829 111 D CB 0.472 41.285 40.800 0.022 0.000 0.981 111 D HN 0.468 nan 8.370 nan 0.000 0.464 112 L N -3.153 118.028 121.223 -0.070 0.000 2.540 112 L HA 0.524 4.866 4.340 0.003 0.000 0.256 112 L C -0.783 175.904 176.870 -0.305 0.000 1.001 112 L CA -0.954 53.791 54.840 -0.159 0.000 0.843 112 L CB 2.247 44.206 42.059 -0.167 0.000 1.436 112 L HN -0.340 nan 8.230 nan 0.000 0.410 113 S N 0.481 116.015 115.700 -0.278 0.000 2.472 113 S HA 0.731 5.203 4.470 0.003 0.000 0.303 113 S C -0.761 173.630 174.600 -0.348 0.000 1.099 113 S CA -0.471 57.547 58.200 -0.303 0.000 1.077 113 S CB 0.390 63.526 63.200 -0.107 0.000 1.031 113 S HN 0.459 nan 8.310 nan 0.000 0.487 114 F N 3.844 123.718 119.950 -0.127 0.000 2.600 114 F HA 0.521 5.050 4.527 0.003 0.000 0.345 114 F C 0.861 176.628 175.800 -0.054 0.000 1.271 114 F CA 0.102 58.029 58.000 -0.121 0.000 1.138 114 F CB -0.118 38.736 39.000 -0.244 0.000 1.449 114 F HN 0.676 nan 8.300 nan 0.000 0.645 115 A N 4.146 127.040 122.820 0.123 0.000 2.594 115 A HA 0.798 5.120 4.320 0.003 0.000 0.296 115 A C -3.059 174.631 177.584 0.176 0.000 1.061 115 A CA -1.410 50.709 52.037 0.135 0.000 0.689 115 A CB 2.111 21.222 19.000 0.185 0.000 1.280 115 A HN 0.191 nan 8.150 nan 0.000 0.406 116 P HA 0.572 nan 4.420 nan 0.000 0.289 116 P C -0.733 176.613 177.300 0.077 0.000 1.302 116 P CA -0.600 62.574 63.100 0.124 0.000 0.923 116 P CB 1.611 33.395 31.700 0.140 0.000 1.238 117 V N 2.428 122.396 119.914 0.090 0.000 2.521 117 V HA 0.028 4.150 4.120 0.003 0.000 0.286 117 V C 1.490 177.662 176.094 0.130 0.000 1.034 117 V CA 0.517 62.858 62.300 0.068 0.000 1.045 117 V CB -0.177 31.674 31.823 0.048 0.000 0.974 117 V HN 0.410 nan 8.190 nan 0.000 0.480 118 L N 3.131 124.356 121.223 0.004 0.000 2.808 118 L HA 0.279 4.620 4.340 0.003 0.000 0.246 118 L C 0.654 177.424 176.870 -0.167 0.000 1.153 118 L CA -0.203 54.512 54.840 -0.208 0.000 0.956 118 L CB 0.134 41.795 42.059 -0.664 0.000 1.270 118 L HN 0.616 nan 8.230 nan 0.000 0.528 122 F N 0.521 120.464 119.950 -0.011 0.000 2.682 122 F HA 0.334 4.862 4.527 0.002 0.000 0.308 122 F C 2.319 178.106 175.800 -0.022 0.000 1.093 122 F CA 0.292 58.278 58.000 -0.024 0.000 1.244 122 F CB 1.086 40.066 39.000 -0.034 0.000 1.052 122 F HN 0.542 nan 8.300 nan 0.000 0.573 123 A N -0.525 122.355 122.820 0.100 0.000 2.066 123 A HA -0.100 4.222 4.320 0.003 0.000 0.218 123 A C 1.090 178.694 177.584 0.034 0.000 1.157 123 A CA 0.381 52.452 52.037 0.056 0.000 0.670 123 A CB -0.829 18.181 19.000 0.017 0.000 0.804 123 A HN 0.422 nan 8.150 nan 0.000 0.453 124 C N 1.233 120.556 119.300 0.038 0.000 2.464 124 C HA 0.336 4.798 4.460 0.003 0.000 0.370 124 C C 1.703 176.707 174.990 0.023 0.000 1.267 124 C CA -0.639 58.397 59.018 0.029 0.000 1.781 124 C CB -0.957 26.827 27.740 0.073 0.000 2.431 124 C HN 0.643 nan 8.230 nan 0.000 0.556 125 K N 3.761 124.162 120.400 0.003 0.000 2.074 125 K HA -0.192 4.130 4.320 0.003 0.000 0.209 125 K C 2.136 178.719 176.600 -0.029 0.000 1.048 125 K CA 1.964 58.245 56.287 -0.010 0.000 0.926 125 K CB -0.145 32.345 32.500 -0.017 0.000 0.713 125 K HN 0.876 nan 8.250 nan 0.000 0.444 126 A N 1.047 123.841 122.820 -0.042 0.000 1.972 126 A HA -0.145 4.177 4.320 0.003 0.000 0.219 126 A C 1.914 179.422 177.584 -0.127 0.000 1.169 126 A CA 1.234 53.213 52.037 -0.097 0.000 0.635 126 A CB -0.236 18.683 19.000 -0.136 0.000 0.810 126 A HN 0.090 nan 8.150 nan 0.000 0.446 127 I N -1.757 118.760 120.570 -0.089 0.000 2.594 127 I HA 0.191 4.363 4.170 0.003 0.000 0.237 127 I C 2.144 178.260 176.117 -0.000 0.000 1.071 127 I CA 1.383 62.652 61.300 -0.051 0.000 1.427 127 I CB -2.259 35.742 38.000 0.002 0.000 1.218 127 I HN 0.438 nan 8.210 nan 0.000 0.444 128 G N 2.929 111.763 108.800 0.057 0.000 2.651 128 G HA2 -0.418 3.544 3.960 0.003 0.000 0.315 128 G HA3 -0.418 3.544 3.960 0.003 0.000 0.315 128 G C 0.599 175.546 174.900 0.079 0.000 1.258 128 G CA 0.889 46.033 45.100 0.074 0.000 1.002 128 G HN 0.565 nan 8.290 nan 0.000 0.551 129 N N 1.402 120.040 118.700 -0.102 0.000 2.515 129 N HA 0.057 4.799 4.740 0.003 0.000 0.191 129 N C 1.723 177.110 175.510 -0.205 0.000 1.182 129 N CA 1.195 54.106 53.050 -0.231 0.000 0.879 129 N CB -0.221 38.092 38.487 -0.290 0.000 0.984 129 N HN 0.726 nan 8.380 nan 0.000 0.453 130 R N -0.427 119.995 120.500 -0.130 0.000 2.235 130 R HA 0.179 4.520 4.340 0.003 0.000 0.213 130 R C 0.460 176.665 176.300 -0.159 0.000 1.059 130 R CA 0.652 56.652 56.100 -0.168 0.000 0.997 130 R CB 0.004 30.246 30.300 -0.096 0.000 0.884 130 R HN 0.270 nan 8.270 nan 0.000 0.462 131 A N 0.046 122.872 122.820 0.010 0.000 2.316 131 A HA 0.251 4.573 4.320 0.003 0.000 0.284 131 A C 0.216 177.854 177.584 0.090 0.000 1.115 131 A CA -0.450 51.647 52.037 0.100 0.000 0.812 131 A CB 0.190 19.296 19.000 0.177 0.000 1.064 131 A HN 0.170 nan 8.150 nan 0.000 0.489 132 F N 1.341 121.347 119.950 0.093 0.000 2.456 132 F HA 0.281 4.808 4.527 0.000 0.000 0.298 132 F C 1.612 177.485 175.800 0.121 0.000 1.104 132 F CA 1.590 59.650 58.000 0.101 0.000 1.435 132 F CB 0.173 39.223 39.000 0.084 0.000 1.078 132 F HN 0.791 nan 8.300 nan 0.000 0.546 133 G N -0.860 108.088 108.800 0.247 0.000 2.430 133 G HA2 0.262 4.224 3.960 0.003 0.000 0.300 133 G HA3 0.262 4.224 3.960 0.003 0.000 0.300 133 G C -0.390 174.308 174.900 -0.337 0.000 1.330 133 G CA -0.598 44.547 45.100 0.074 0.000 0.813 133 G HN 0.035 nan 8.290 nan 0.000 0.487 134 E N -0.734 119.249 120.200 -0.362 0.000 2.498 134 E HA 0.188 4.540 4.350 0.003 0.000 0.203 134 E C -0.375 176.107 176.600 -0.195 0.000 1.013 134 E CA 0.382 56.519 56.400 -0.437 0.000 0.927 134 E CB 0.691 30.161 29.700 -0.382 0.000 1.012 134 E HN 0.612 nan 8.360 nan 0.000 0.482 135 D N -2.172 118.164 120.400 -0.106 0.000 2.559 135 D HA 0.163 4.805 4.640 0.003 0.000 0.250 135 D C 0.765 177.047 176.300 -0.030 0.000 1.135 135 D CA -0.825 53.142 54.000 -0.055 0.000 0.955 135 D CB 1.284 42.067 40.800 -0.028 0.000 1.442 135 D HN -0.291 nan 8.370 nan 0.000 0.471 136 V N -0.017 119.884 119.914 -0.021 0.000 2.287 136 V HA -0.261 3.861 4.120 0.003 0.000 0.248 136 V C 2.439 178.528 176.094 -0.009 0.000 1.053 136 V CA 2.363 64.651 62.300 -0.020 0.000 1.027 136 V CB -0.795 31.020 31.823 -0.013 0.000 0.646 136 V HN 0.721 nan 8.190 nan 0.000 0.447 137 Q N 0.211 120.015 119.800 0.006 0.000 2.084 137 Q HA -0.175 4.167 4.340 0.003 0.000 0.202 137 Q C 2.158 178.189 176.000 0.052 0.000 0.978 137 Q CA 2.616 58.429 55.803 0.017 0.000 0.844 137 Q CB -0.702 28.048 28.738 0.020 0.000 0.898 137 Q HN 0.612 nan 8.270 nan 0.000 0.426 138 T N -0.163 114.444 114.554 0.087 0.000 2.746 138 T HA -0.101 4.251 4.350 0.003 0.000 0.267 138 T C 1.769 176.610 174.700 0.235 0.000 1.039 138 T CA 1.415 63.632 62.100 0.195 0.000 1.142 138 T CB -0.328 68.619 68.868 0.132 0.000 0.866 138 T HN 0.118 nan 8.240 nan 0.000 0.444 139 V N 1.414 121.391 119.914 0.105 0.000 2.307 139 V HA -0.100 4.022 4.120 0.003 0.000 0.245 139 V C 2.499 178.571 176.094 -0.036 0.000 1.045 139 V CA 1.438 63.780 62.300 0.070 0.000 1.024 139 V CB -0.680 31.146 31.823 0.004 0.000 0.651 139 V HN 0.416 nan 8.190 nan 0.000 0.449 140 L N -0.240 120.952 121.223 -0.051 0.000 2.017 140 L HA -0.233 4.109 4.340 0.003 0.000 0.208 140 L C 2.612 179.414 176.870 -0.113 0.000 1.073 140 L CA 2.007 56.789 54.840 -0.097 0.000 0.745 140 L CB -0.609 41.408 42.059 -0.070 0.000 0.894 140 L HN 0.312 nan 8.230 nan 0.000 0.432 141 K N -0.482 119.869 120.400 -0.081 0.000 2.032 141 K HA -0.233 4.088 4.320 0.003 0.000 0.209 141 K C 2.018 178.435 176.600 -0.306 0.000 1.048 141 K CA 1.985 58.155 56.287 -0.195 0.000 0.927 141 K CB -0.054 32.304 32.500 -0.236 0.000 0.712 141 K HN 0.384 nan 8.250 nan 0.000 0.441 142 H N -1.084 117.939 119.070 -0.077 0.000 2.465 142 H HA 0.029 4.585 4.556 0.000 0.000 0.289 142 H C 2.276 177.331 175.328 -0.455 0.000 1.022 142 H CA 1.273 57.277 56.048 -0.073 0.000 1.340 142 H CB 0.226 30.123 29.762 0.225 0.000 1.437 142 H HN 0.311 nan 8.280 nan 0.000 0.539 143 S N -0.461 114.809 115.700 -0.717 0.000 2.387 143 S HA -0.122 4.349 4.470 0.003 0.000 0.226 143 S C 2.129 176.508 174.600 -0.367 0.000 1.026 143 S CA 1.101 58.697 58.200 -1.007 0.000 0.972 143 S CB -0.314 62.366 63.200 -0.867 0.000 0.814 143 S HN 0.217 nan 8.310 nan 0.000 0.477 144 S N 2.331 117.888 115.700 -0.237 0.000 2.368 144 S HA 0.060 4.532 4.470 0.003 0.000 0.225 144 S C 2.326 176.877 174.600 -0.081 0.000 1.030 144 S CA 1.120 59.245 58.200 -0.125 0.000 0.999 144 S CB -0.833 62.301 63.200 -0.109 0.000 0.844 144 S HN 0.796 nan 8.310 nan 0.000 0.459 145 A N 0.715 123.478 122.820 -0.096 0.000 1.877 145 A HA -0.056 4.266 4.320 0.003 0.000 0.216 145 A C 1.904 179.487 177.584 -0.002 0.000 1.186 145 A CA 1.327 53.332 52.037 -0.055 0.000 0.620 145 A CB -0.895 18.063 19.000 -0.070 0.000 0.822 145 A HN 0.493 nan 8.150 nan 0.000 0.443 146 F N 0.426 120.289 119.950 -0.144 0.000 2.134 146 F HA -0.153 4.375 4.527 0.001 0.000 0.299 146 F C 1.970 177.761 175.800 -0.015 0.000 1.097 146 F CA 1.743 59.706 58.000 -0.062 0.000 1.264 146 F CB -0.192 38.812 39.000 0.007 0.000 1.001 146 F HN 0.142 nan 8.300 nan 0.000 0.479 147 L N -0.147 121.166 121.223 0.149 0.000 2.042 147 L HA -0.244 4.098 4.340 0.003 0.000 0.210 147 L C 2.613 179.499 176.870 0.026 0.000 1.076 147 L CA 1.450 56.340 54.840 0.084 0.000 0.749 147 L CB -0.657 41.432 42.059 0.050 0.000 0.893 147 L HN 0.025 nan 8.230 nan 0.000 0.432 148 R N 0.022 120.527 120.500 0.008 0.000 2.105 148 R HA -0.078 4.264 4.340 0.003 0.000 0.239 148 R C 1.358 177.676 176.300 0.031 0.000 1.135 148 R CA 0.815 56.921 56.100 0.011 0.000 0.967 148 R CB -0.708 29.589 30.300 -0.005 0.000 0.861 148 R HN 0.415 nan 8.270 nan 0.000 0.442 152 A N 1.252 124.146 122.820 0.122 0.000 1.978 152 A HA -0.076 4.246 4.320 0.003 0.000 0.220 152 A C 1.763 179.472 177.584 0.209 0.000 1.170 152 A CA 2.009 54.156 52.037 0.183 0.000 0.636 152 A CB -0.493 18.671 19.000 0.274 0.000 0.810 152 A HN 0.389 nan 8.150 nan 0.000 0.448 153 V N -4.106 115.900 119.914 0.154 0.000 3.647 153 V HA 0.561 4.683 4.120 0.003 0.000 0.279 153 V C 0.994 177.150 176.094 0.104 0.000 1.314 153 V CA 0.133 62.501 62.300 0.113 0.000 1.125 153 V CB -1.322 30.462 31.823 -0.066 0.000 0.907 153 V HN 1.670 nan 8.190 nan 0.000 0.434 157 T N -0.664 113.949 114.554 0.098 0.000 2.895 157 T HA 0.815 5.167 4.350 0.003 0.000 0.283 157 T C -0.299 174.496 174.700 0.158 0.000 1.014 157 T CA -0.488 61.682 62.100 0.117 0.000 1.037 157 T CB 1.653 70.586 68.868 0.109 0.000 1.006 157 T HN 0.869 nan 8.240 nan 0.000 0.468 158 T N 1.890 116.547 114.554 0.172 0.000 2.985 158 T HA 0.592 4.944 4.350 0.003 0.000 0.315 158 T C 0.431 175.232 174.700 0.167 0.000 1.001 158 T CA -0.776 61.460 62.100 0.227 0.000 1.016 158 T CB 0.972 70.059 68.868 0.364 0.000 0.993 158 T HN 1.045 nan 8.240 nan 0.000 0.454 159 G N 3.011 111.889 108.800 0.130 0.000 2.432 159 G HA2 0.617 4.579 3.960 0.003 0.000 0.257 159 G HA3 0.617 4.579 3.960 0.003 0.000 0.257 159 G C -0.461 174.546 174.900 0.178 0.000 1.238 159 G CA -0.511 44.669 45.100 0.133 0.000 0.838 159 G HN 0.755 nan 8.290 nan 0.000 0.547 160 K N 0.801 121.293 120.400 0.152 0.000 2.556 160 K HA 0.422 4.744 4.320 0.003 0.000 0.274 160 K C -1.744 174.940 176.600 0.139 0.000 0.966 160 K CA -1.122 55.171 56.287 0.011 0.000 0.865 160 K CB 1.656 33.874 32.500 -0.470 0.000 1.444 160 K HN 0.477 nan 8.250 nan 0.000 0.433 161 H N 1.104 120.396 119.070 0.371 0.000 2.638 161 H HA 0.268 4.826 4.556 0.003 0.000 0.303 161 H C -1.241 174.086 175.328 -0.002 0.000 1.034 161 H CA -0.561 55.607 56.048 0.199 0.000 1.225 161 H CB 0.419 30.290 29.762 0.182 0.000 1.394 161 H HN 0.475 nan 8.280 nan 0.000 0.477 162 F N 6.374 126.116 119.950 -0.347 0.000 2.578 162 F HA 0.168 4.696 4.527 0.002 0.000 0.376 162 F C -1.764 173.621 175.800 -0.692 0.000 1.085 162 F CA -1.929 55.481 58.000 -0.983 0.000 1.260 162 F CB 1.091 39.581 39.000 -0.851 0.000 1.095 162 F HN 0.434 nan 8.300 nan 0.000 0.573 163 P HA 0.290 nan 4.420 nan 0.000 0.269 163 P C -0.645 176.074 177.300 -0.968 0.000 1.478 163 P CA 0.190 62.005 63.100 -2.142 0.000 1.045 163 P CB 0.510 30.789 31.700 -2.368 0.000 1.512 164 G N 0.303 108.842 108.800 -0.435 0.000 2.677 164 G HA2 -0.085 3.877 3.960 0.003 0.000 0.321 164 G HA3 -0.085 3.877 3.960 0.003 0.000 0.321 164 G C -0.628 174.353 174.900 0.134 0.000 1.449 164 G CA -0.546 44.614 45.100 0.099 0.000 1.064 164 G HN 0.140 nan 8.290 nan 0.000 0.627 165 H N 1.895 121.041 119.070 0.127 0.000 2.586 165 H HA 0.191 4.749 4.556 0.003 0.000 0.273 165 H C 2.158 177.493 175.328 0.013 0.000 0.997 165 H CA 1.159 57.231 56.048 0.041 0.000 1.177 165 H CB 0.468 30.232 29.762 0.003 0.000 1.471 165 H HN 0.695 nan 8.280 nan 0.000 0.538 166 G N 0.073 108.973 108.800 0.166 0.000 2.448 166 G HA2 -0.132 3.830 3.960 0.003 0.000 0.219 166 G HA3 -0.132 3.830 3.960 0.003 0.000 0.219 166 G C 1.163 176.084 174.900 0.036 0.000 1.127 166 G CA 0.677 45.832 45.100 0.091 0.000 0.766 166 G HN 0.390 nan 8.290 nan 0.000 0.552 167 A N -0.085 122.737 122.820 0.002 0.000 2.631 167 A HA 0.639 4.960 4.320 0.003 0.000 0.294 167 A C 0.177 177.689 177.584 -0.120 0.000 1.156 167 A CA -0.279 51.734 52.037 -0.041 0.000 0.963 167 A CB 0.526 19.513 19.000 -0.022 0.000 1.202 167 A HN 0.068 nan 8.150 nan 0.000 0.523 168 V N 1.197 121.009 119.914 -0.169 0.000 2.637 168 V HA 0.232 4.354 4.120 0.003 0.000 0.296 168 V C 0.074 175.976 176.094 -0.319 0.000 1.046 168 V CA 0.485 62.583 62.300 -0.337 0.000 1.066 168 V CB 1.027 32.529 31.823 -0.534 0.000 0.968 168 V HN 0.448 nan 8.190 nan 0.000 0.483 169 I N 3.300 123.537 120.570 -0.555 0.000 2.530 169 I HA 0.639 4.811 4.170 0.003 0.000 0.297 169 I C 0.364 176.126 176.117 -0.593 0.000 1.011 169 I CA -0.458 60.501 61.300 -0.569 0.000 1.107 169 I CB 1.946 39.523 38.000 -0.704 0.000 1.285 169 I HN 0.641 nan 8.210 nan 0.000 0.436 170 A N 3.713 126.387 122.820 -0.243 0.000 2.674 170 A HA 0.296 4.618 4.320 0.003 0.000 0.286 170 A C -0.202 177.402 177.584 0.032 0.000 0.980 170 A CA -0.562 51.427 52.037 -0.080 0.000 1.028 170 A CB -0.520 18.447 19.000 -0.055 0.000 1.199 170 A HN 0.754 nan 8.150 nan 0.000 0.499 171 D N -0.112 120.346 120.400 0.098 0.000 2.430 171 D HA 0.163 4.805 4.640 0.003 0.000 0.285 171 D C 1.200 177.606 176.300 0.177 0.000 1.210 171 D CA 0.424 54.500 54.000 0.127 0.000 1.080 171 D CB -0.090 40.782 40.800 0.121 0.000 1.134 171 D HN 0.128 nan 8.370 nan 0.000 0.562 172 S N -2.650 113.136 115.700 0.143 0.000 2.605 172 S HA -0.038 4.433 4.470 0.003 0.000 0.217 172 S C 1.478 176.142 174.600 0.107 0.000 0.958 172 S CA 0.232 58.494 58.200 0.102 0.000 0.919 172 S CB -0.738 62.500 63.200 0.063 0.000 0.780 172 S HN 0.570 nan 8.310 nan 0.000 0.507 173 H N 1.573 120.667 119.070 0.040 0.000 2.387 173 H HA 0.312 4.869 4.556 0.003 0.000 0.299 173 H C 0.391 175.602 175.328 -0.195 0.000 1.090 173 H CA 1.447 57.440 56.048 -0.092 0.000 1.332 173 H CB -0.034 29.634 29.762 -0.156 0.000 1.386 173 H HN 0.412 nan 8.280 nan 0.000 0.516 174 L N -0.548 120.493 121.223 -0.303 0.000 2.341 174 L HA 0.262 4.604 4.340 0.003 0.000 0.254 174 L C 0.854 177.682 176.870 -0.069 0.000 1.040 174 L CA -0.725 53.925 54.840 -0.317 0.000 0.837 174 L CB 2.223 44.006 42.059 -0.461 0.000 1.425 174 L HN 0.041 nan 8.230 nan 0.000 0.414 175 E N -0.457 119.709 120.200 -0.057 0.000 2.478 175 E HA 0.070 4.421 4.350 0.003 0.000 0.194 175 E C -0.518 176.107 176.600 0.041 0.000 1.045 175 E CA 0.392 56.792 56.400 -0.001 0.000 0.868 175 E CB 0.535 30.228 29.700 -0.010 0.000 0.885 175 E HN 0.510 nan 8.360 nan 0.000 0.505 176 T N 1.560 116.148 114.554 0.056 0.000 2.893 176 T HA 0.323 4.674 4.350 0.003 0.000 0.291 176 T C -2.674 172.102 174.700 0.126 0.000 1.028 176 T CA -1.706 60.448 62.100 0.090 0.000 0.995 176 T CB 2.015 70.912 68.868 0.049 0.000 1.051 176 T HN -0.209 nan 8.240 nan 0.000 0.470 177 P HA 0.227 nan 4.420 nan 0.000 0.266 177 P C -1.284 175.968 177.300 -0.079 0.000 1.195 177 P CA 0.034 63.120 63.100 -0.023 0.000 0.768 177 P CB 0.067 31.713 31.700 -0.090 0.000 0.838 178 Y N -0.942 119.227 120.300 -0.218 0.000 2.625 178 Y HA 0.752 5.304 4.550 0.004 0.000 0.338 178 Y C -1.444 174.284 175.900 -0.287 0.000 1.123 178 Y CA -1.341 56.595 58.100 -0.273 0.000 1.046 178 Y CB 1.440 39.824 38.460 -0.127 0.000 1.299 178 Y HN 0.115 nan 8.280 nan 0.000 0.464 179 D N 1.154 121.454 120.400 -0.168 0.000 2.402 179 D HA 0.218 4.860 4.640 0.003 0.000 0.252 179 D C -0.623 175.779 176.300 0.170 0.000 1.294 179 D CA -0.300 53.646 54.000 -0.089 0.000 0.948 179 D CB 1.392 42.059 40.800 -0.223 0.000 1.202 179 D HN 0.844 nan 8.370 nan 0.000 0.561 180 E N 1.712 122.074 120.200 0.270 0.000 2.476 180 E HA 0.089 4.441 4.350 0.003 0.000 0.191 180 E C 0.233 176.950 176.600 0.195 0.000 1.064 180 E CA -0.121 56.432 56.400 0.256 0.000 0.866 180 E CB 0.559 30.409 29.700 0.250 0.000 0.952 180 E HN 0.221 nan 8.360 nan 0.000 0.492 181 R N 1.121 121.726 120.500 0.174 0.000 2.585 181 R HA -0.040 4.301 4.340 0.003 0.000 0.275 181 R C 0.999 177.344 176.300 0.075 0.000 1.018 181 R CA 0.287 56.457 56.100 0.117 0.000 1.072 181 R CB 0.369 30.738 30.300 0.115 0.000 0.953 181 R HN 0.238 nan 8.270 nan 0.000 0.419 182 E N 0.241 120.389 120.200 -0.086 0.000 2.204 182 E HA -0.120 4.232 4.350 0.003 0.000 0.194 182 E C 0.513 176.811 176.600 -0.504 0.000 0.989 182 E CA 1.042 57.153 56.400 -0.482 0.000 0.824 182 E CB 0.241 29.736 29.700 -0.341 0.000 0.756 182 E HN 0.424 nan 8.360 nan 0.000 0.477 183 T N -0.250 114.249 114.554 -0.092 0.000 2.916 183 T HA 0.431 4.782 4.350 0.003 0.000 0.298 183 T C -0.319 174.484 174.700 0.172 0.000 1.031 183 T CA -0.821 61.333 62.100 0.090 0.000 0.993 183 T CB 1.135 70.024 68.868 0.034 0.000 1.045 183 T HN 0.187 nan 8.240 nan 0.000 0.454 184 I N 2.408 123.123 120.570 0.241 0.000 3.654 184 I HA 0.590 4.762 4.170 0.003 0.000 0.337 184 I C 1.644 177.799 176.117 0.063 0.000 1.568 184 I CA -0.692 60.667 61.300 0.098 0.000 1.115 184 I CB 0.003 37.998 38.000 -0.010 0.000 1.300 184 I HN 0.563 nan 8.210 nan 0.000 0.471 185 A N 1.258 124.137 122.820 0.098 0.000 1.892 185 A HA -0.245 4.077 4.320 0.003 0.000 0.218 185 A C 2.330 179.950 177.584 0.060 0.000 1.188 185 A CA 2.087 54.175 52.037 0.085 0.000 0.631 185 A CB -0.529 18.520 19.000 0.081 0.000 0.822 185 A HN 0.680 nan 8.150 nan 0.000 0.447 186 Q N -0.055 119.772 119.800 0.045 0.000 2.050 186 Q HA -0.120 4.222 4.340 0.003 0.000 0.202 186 Q C 0.209 176.229 176.000 0.034 0.000 0.980 186 Q CA 1.066 56.887 55.803 0.031 0.000 0.840 186 Q CB -0.282 28.466 28.738 0.016 0.000 0.898 186 Q HN 0.733 nan 8.270 nan 0.000 0.424 190 I N -0.095 120.481 120.570 0.009 0.000 2.179 190 I HA -0.193 3.979 4.170 0.003 0.000 0.242 190 I C 2.242 178.269 176.117 -0.150 0.000 1.088 190 I CA 1.874 63.102 61.300 -0.121 0.000 1.357 190 I CB -0.367 37.483 38.000 -0.249 0.000 1.051 190 I HN 0.408 nan 8.210 nan 0.000 0.409 191 F N 0.538 120.508 119.950 0.032 0.000 2.134 191 F HA -0.191 4.339 4.527 0.005 0.000 0.299 191 F C 2.743 178.567 175.800 0.039 0.000 1.097 191 F CA 1.419 59.451 58.000 0.053 0.000 1.264 191 F CB -0.529 38.578 39.000 0.178 0.000 1.001 191 F HN -0.080 nan 8.300 nan 0.000 0.479 192 R N 0.779 121.417 120.500 0.230 0.000 2.083 192 R HA -0.207 4.134 4.340 0.003 0.000 0.237 192 R C 2.318 178.670 176.300 0.087 0.000 1.137 192 R CA 1.554 57.742 56.100 0.146 0.000 0.951 192 R CB -0.578 29.797 30.300 0.125 0.000 0.851 192 R HN 0.281 nan 8.270 nan 0.000 0.434 193 A N 0.625 123.476 122.820 0.052 0.000 1.902 193 A HA -0.160 4.162 4.320 0.003 0.000 0.217 193 A C 2.072 179.664 177.584 0.014 0.000 1.181 193 A CA 1.180 53.229 52.037 0.021 0.000 0.623 193 A CB -0.329 18.669 19.000 -0.004 0.000 0.818 193 A HN 0.389 nan 8.150 nan 0.000 0.443 194 Q N -0.352 119.448 119.800 0.000 0.000 2.123 194 Q HA -0.019 4.323 4.340 0.003 0.000 0.199 194 Q C 2.115 178.144 176.000 0.049 0.000 0.966 194 Q CA 1.106 56.908 55.803 -0.001 0.000 0.845 194 Q CB -0.433 28.277 28.738 -0.047 0.000 0.907 194 Q HN 0.772 nan 8.270 nan 0.000 0.439 195 I N 0.972 121.589 120.570 0.078 0.000 2.179 195 I HA -0.275 3.897 4.170 0.003 0.000 0.242 195 I C 2.144 178.326 176.117 0.108 0.000 1.088 195 I CA 1.290 62.670 61.300 0.134 0.000 1.357 195 I CB -0.214 37.870 38.000 0.140 0.000 1.051 195 I HN 0.221 nan 8.210 nan 0.000 0.409 196 E N 0.716 120.962 120.200 0.076 0.000 2.153 196 E HA -0.196 4.156 4.350 0.003 0.000 0.194 196 E C 2.224 178.849 176.600 0.041 0.000 0.988 196 E CA 1.171 57.604 56.400 0.055 0.000 0.811 196 E CB -0.170 29.557 29.700 0.046 0.000 0.746 196 E HN 0.520 nan 8.360 nan 0.000 0.466 197 A N 0.334 123.175 122.820 0.035 0.000 2.119 197 A HA 0.091 4.413 4.320 0.003 0.000 0.217 197 A C 1.798 179.400 177.584 0.031 0.000 1.153 197 A CA 1.007 53.059 52.037 0.024 0.000 0.692 197 A CB -0.477 18.530 19.000 0.011 0.000 0.799 197 A HN 0.353 nan 8.150 nan 0.000 0.458 198 G N -1.336 107.493 108.800 0.049 0.000 2.160 198 G HA2 -0.205 3.756 3.960 0.003 0.000 0.244 198 G HA3 -0.205 3.756 3.960 0.003 0.000 0.244 198 G C 0.751 175.684 174.900 0.055 0.000 1.022 198 G CA 0.864 45.995 45.100 0.052 0.000 0.741 198 G HN 1.627 nan 8.290 nan 0.000 0.508 199 V N -2.576 117.375 119.914 0.062 0.000 3.621 199 V HA 0.626 4.748 4.120 0.003 0.000 0.285 199 V C 0.844 176.988 176.094 0.083 0.000 1.346 199 V CA 0.046 62.380 62.300 0.056 0.000 1.104 199 V CB 0.169 32.011 31.823 0.032 0.000 0.913 199 V HN 0.343 nan 8.190 nan 0.000 0.432 200 L N 1.135 122.437 121.223 0.131 0.000 2.298 200 L HA 0.557 4.899 4.340 0.003 0.000 0.284 200 L C 0.462 177.480 176.870 0.246 0.000 1.013 200 L CA -0.400 54.549 54.840 0.182 0.000 0.824 200 L CB 1.647 43.816 42.059 0.183 0.000 1.221 200 L HN 0.089 nan 8.230 nan 0.000 0.418 201 D N 2.099 122.607 120.400 0.180 0.000 2.249 201 D HA 0.128 4.770 4.640 0.003 0.000 0.205 201 D C 0.628 177.034 176.300 0.176 0.000 0.962 201 D CA 0.664 54.744 54.000 0.134 0.000 0.860 201 D CB 0.994 41.852 40.800 0.097 0.000 0.955 201 D HN 0.600 nan 8.370 nan 0.000 0.505 206 A N 0.513 123.401 122.820 0.114 0.000 2.401 206 A HA 0.346 4.668 4.320 0.003 0.000 0.259 206 A C 0.109 177.741 177.584 0.081 0.000 1.103 206 A CA -0.170 51.953 52.037 0.142 0.000 0.789 206 A CB -0.195 18.857 19.000 0.087 0.000 1.035 206 A HN 0.718 nan 8.150 nan 0.000 0.491 207 H N 1.757 120.843 119.070 0.028 0.000 2.855 207 H HA 0.487 5.045 4.556 0.003 0.000 0.238 207 H C -0.959 174.327 175.328 -0.070 0.000 1.847 207 H CA 0.289 56.336 56.048 -0.001 0.000 1.368 207 H CB -0.371 29.396 29.762 0.008 0.000 1.758 207 H HN 0.271 nan 8.280 nan 0.000 0.546 208 V N 3.907 123.693 119.914 -0.213 0.000 2.808 208 V HA 0.200 4.322 4.120 0.003 0.000 0.308 208 V C -0.569 175.287 176.094 -0.397 0.000 1.099 208 V CA -1.018 61.061 62.300 -0.367 0.000 0.920 208 V CB 2.253 33.713 31.823 -0.605 0.000 1.014 208 V HN 0.199 nan 8.190 nan 0.000 0.425 209 V N 4.422 124.136 119.914 -0.333 0.000 2.439 209 V HA 0.408 4.529 4.120 0.003 0.000 0.282 209 V C -1.020 174.916 176.094 -0.263 0.000 1.039 209 V CA -0.419 61.796 62.300 -0.143 0.000 0.913 209 V CB 1.287 33.094 31.823 -0.026 0.000 0.983 209 V HN 0.800 nan 8.190 nan 0.000 0.460 210 Y N 5.639 126.058 120.300 0.198 0.000 2.919 210 Y HA 0.349 4.901 4.550 0.003 0.000 0.341 210 Y C -1.807 174.327 175.900 0.390 0.000 1.045 210 Y CA -2.368 55.918 58.100 0.310 0.000 1.218 210 Y CB 0.957 39.637 38.460 0.366 0.000 1.137 210 Y HN 0.529 nan 8.280 nan 0.000 0.577 211 P HA -0.207 nan 4.420 nan 0.000 0.225 211 P C 1.526 178.940 177.300 0.189 0.000 1.148 211 P CA 1.538 64.762 63.100 0.207 0.000 0.779 211 P CB 0.177 31.940 31.700 0.106 0.000 0.780 212 H N -1.647 117.525 119.070 0.170 0.000 2.457 212 H HA -0.096 4.462 4.556 0.003 0.000 0.294 212 H C 1.135 176.357 175.328 -0.176 0.000 1.064 212 H CA 1.462 57.489 56.048 -0.034 0.000 1.330 212 H CB 0.072 29.767 29.762 -0.112 0.000 1.395 212 H HN 0.183 nan 8.280 nan 0.000 0.541 213 Y N -0.549 119.830 120.300 0.131 0.000 2.464 213 Y HA 0.157 4.709 4.550 0.003 0.000 0.288 213 Y C 0.365 176.043 175.900 -0.369 0.000 1.133 213 Y CA 0.447 58.471 58.100 -0.127 0.000 1.223 213 Y CB 0.916 39.434 38.460 0.096 0.000 1.187 213 Y HN 0.147 nan 8.280 nan 0.000 0.539 214 D N -2.651 117.805 120.400 0.094 0.000 2.685 214 D HA 0.459 5.101 4.640 0.003 0.000 0.236 214 D C -0.021 176.361 176.300 0.137 0.000 1.233 214 D CA 0.147 54.152 54.000 0.008 0.000 0.760 214 D CB 1.100 41.900 40.800 -0.000 0.000 1.410 214 D HN -0.007 nan 8.370 nan 0.000 0.439 215 A N 1.555 124.415 122.820 0.067 0.000 2.016 215 A HA 0.057 4.379 4.320 0.003 0.000 0.217 215 A C 0.778 178.413 177.584 0.084 0.000 1.162 215 A CA 0.852 52.925 52.037 0.060 0.000 0.662 215 A CB -0.083 18.928 19.000 0.018 0.000 0.812 215 A HN 0.463 nan 8.150 nan 0.000 0.450 216 Q N 0.163 120.038 119.800 0.125 0.000 2.259 216 Q HA 0.349 4.691 4.340 0.003 0.000 0.246 216 Q C -2.606 173.474 176.000 0.133 0.000 0.920 216 Q CA -2.602 53.266 55.803 0.110 0.000 0.895 216 Q CB 0.080 28.891 28.738 0.122 0.000 1.220 216 Q HN 0.148 nan 8.270 nan 0.000 0.439 217 P HA -0.028 nan 4.420 nan 0.000 0.266 217 P C 0.021 177.341 177.300 0.033 0.000 1.195 217 P CA 0.291 63.311 63.100 -0.134 0.000 0.768 217 P CB 0.499 31.840 31.700 -0.599 0.000 0.838 218 A N 3.100 125.939 122.820 0.032 0.000 1.948 218 A HA -0.214 4.108 4.320 0.003 0.000 0.220 218 A C 2.051 179.710 177.584 0.124 0.000 1.177 218 A CA 2.343 54.403 52.037 0.039 0.000 0.636 218 A CB -1.695 17.070 19.000 -0.392 0.000 0.815 218 A HN 0.625 nan 8.150 nan 0.000 0.449 219 S N -1.404 114.337 115.700 0.068 0.000 2.507 219 S HA 0.187 4.659 4.470 0.003 0.000 0.235 219 S C 1.258 175.933 174.600 0.125 0.000 0.988 219 S CA 0.896 59.166 58.200 0.116 0.000 0.944 219 S CB -0.254 63.038 63.200 0.153 0.000 0.762 219 S HN 0.884 nan 8.310 nan 0.000 0.526 220 G N 0.364 109.228 108.800 0.107 0.000 4.100 220 G HA2 0.405 4.367 3.960 0.003 0.000 0.294 220 G HA3 0.405 4.367 3.960 0.003 0.000 0.294 220 G C -0.365 174.610 174.900 0.125 0.000 1.040 220 G CA -0.213 44.952 45.100 0.108 0.000 0.829 220 G HN 0.405 nan 8.290 nan 0.000 0.505 221 S N -0.147 115.665 115.700 0.186 0.000 2.474 221 S HA 0.466 4.938 4.470 0.003 0.000 0.321 221 S C 1.458 176.177 174.600 0.198 0.000 1.080 221 S CA -0.312 58.029 58.200 0.236 0.000 1.106 221 S CB 1.371 64.837 63.200 0.443 0.000 0.984 221 S HN 0.093 nan 8.310 nan 0.000 0.464 222 S N 3.964 119.746 115.700 0.137 0.000 2.399 222 S HA -0.104 4.368 4.470 0.003 0.000 0.231 222 S C 1.307 175.968 174.600 0.101 0.000 1.022 222 S CA 1.318 59.577 58.200 0.099 0.000 0.983 222 S CB -0.575 62.667 63.200 0.069 0.000 0.803 222 S HN 0.882 nan 8.310 nan 0.000 0.480 223 Y N 0.847 121.132 120.300 -0.025 0.000 2.114 223 Y HA -0.192 4.360 4.550 0.003 0.000 0.284 223 Y C 1.896 177.723 175.900 -0.123 0.000 1.143 223 Y CA 1.292 59.305 58.100 -0.145 0.000 1.135 223 Y CB -0.679 37.591 38.460 -0.317 0.000 0.980 223 Y HN 0.264 nan 8.280 nan 0.000 0.499 224 W N 0.099 121.377 121.300 -0.038 0.000 2.381 224 W HA -0.126 4.536 4.660 0.003 0.000 0.301 224 W C 2.157 178.670 176.519 -0.010 0.000 1.205 224 W CA 1.238 58.519 57.345 -0.107 0.000 1.285 224 W CB -0.246 29.233 29.460 0.032 0.000 1.133 224 W HN 0.034 nan 8.180 nan 0.000 0.521 225 L N -0.473 120.886 121.223 0.227 0.000 2.446 225 L HA 0.058 4.400 4.340 0.003 0.000 0.219 225 L C 1.902 178.794 176.870 0.037 0.000 1.116 225 L CA 0.872 55.785 54.840 0.121 0.000 0.844 225 L CB -0.389 41.741 42.059 0.119 0.000 0.970 225 L HN -0.046 nan 8.230 nan 0.000 0.457 226 K N -0.641 119.765 120.400 0.009 0.000 2.313 226 K HA 0.003 4.325 4.320 0.003 0.000 0.215 226 K C 1.884 178.451 176.600 -0.055 0.000 1.109 226 K CA 0.071 56.350 56.287 -0.013 0.000 0.895 226 K CB -0.006 32.496 32.500 0.003 0.000 1.234 226 K HN -0.135 nan 8.250 nan 0.000 0.463 227 Q N 1.690 121.425 119.800 -0.108 0.000 2.061 227 Q HA -0.118 4.224 4.340 0.003 0.000 0.204 227 Q C 1.800 177.680 176.000 -0.199 0.000 0.984 227 Q CA 1.927 57.643 55.803 -0.145 0.000 0.846 227 Q CB -0.196 28.457 28.738 -0.142 0.000 0.902 227 Q HN 0.107 nan 8.270 nan 0.000 0.421 228 V N -0.173 119.547 119.914 -0.324 0.000 2.300 228 V HA -0.104 4.018 4.120 0.003 0.000 0.241 228 V C 2.140 178.232 176.094 -0.004 0.000 1.034 228 V CA 1.249 63.440 62.300 -0.182 0.000 1.021 228 V CB -0.783 30.910 31.823 -0.218 0.000 0.662 228 V HN 0.370 nan 8.190 nan 0.000 0.458 229 L N -0.080 121.142 121.223 -0.003 0.000 2.056 229 L HA -0.053 4.289 4.340 0.003 0.000 0.207 229 L C 2.503 179.356 176.870 -0.027 0.000 1.078 229 L CA 1.958 56.710 54.840 -0.147 0.000 0.749 229 L CB -0.644 41.195 42.059 -0.366 0.000 0.901 229 L HN 0.153 nan 8.230 nan 0.000 0.433 230 R N -0.398 120.098 120.500 -0.007 0.000 2.074 230 R HA 0.086 4.428 4.340 0.003 0.000 0.218 230 R C 2.145 178.448 176.300 0.005 0.000 1.137 230 R CA 1.332 57.440 56.100 0.013 0.000 0.998 230 R CB -0.613 29.686 30.300 -0.001 0.000 0.895 230 R HN 0.479 nan 8.270 nan 0.000 0.442 231 E N 0.808 121.002 120.200 -0.009 0.000 2.033 231 E HA -0.083 4.269 4.350 0.003 0.000 0.189 231 E C 1.909 178.513 176.600 0.006 0.000 0.979 231 E CA 0.792 57.189 56.400 -0.005 0.000 0.802 231 E CB 0.066 29.759 29.700 -0.011 0.000 0.763 231 E HN 0.398 nan 8.360 nan 0.000 0.449 232 E N 0.688 120.889 120.200 0.002 0.000 2.072 232 E HA -0.066 4.286 4.350 0.003 0.000 0.190 232 E C 2.086 178.712 176.600 0.043 0.000 0.982 232 E CA 0.719 57.132 56.400 0.022 0.000 0.803 232 E CB 0.143 29.855 29.700 0.020 0.000 0.755 232 E HN 0.186 nan 8.360 nan 0.000 0.453 233 L N -0.836 120.417 121.223 0.050 0.000 2.513 233 L HA 0.209 4.550 4.340 0.003 0.000 0.222 233 L C 1.313 178.228 176.870 0.075 0.000 1.096 233 L CA 0.375 55.258 54.840 0.071 0.000 0.857 233 L CB 0.186 42.294 42.059 0.081 0.000 1.026 233 L HN 0.302 nan 8.230 nan 0.000 0.469 234 G N 0.796 109.634 108.800 0.063 0.000 2.147 234 G HA2 -0.337 3.625 3.960 0.003 0.000 0.244 234 G HA3 -0.337 3.625 3.960 0.003 0.000 0.244 234 G C 0.083 175.033 174.900 0.083 0.000 1.005 234 G CA -0.186 44.946 45.100 0.053 0.000 0.713 234 G HN 0.187 nan 8.290 nan 0.000 0.515 235 F N 1.004 120.911 119.950 -0.071 0.000 2.538 235 F HA 0.508 5.037 4.527 0.003 0.000 0.371 235 F C 1.261 177.014 175.800 -0.079 0.000 1.087 235 F CA -0.334 57.613 58.000 -0.088 0.000 1.250 235 F CB 0.722 39.629 39.000 -0.155 0.000 1.110 235 F HN -0.036 nan 8.300 nan 0.000 0.570 236 K N 4.279 124.246 120.400 -0.721 0.000 2.374 236 K HA 0.227 4.549 4.320 0.003 0.000 0.202 236 K C 0.859 176.984 176.600 -0.790 0.000 1.040 236 K CA 0.293 56.234 56.287 -0.576 0.000 1.085 236 K CB 0.751 33.066 32.500 -0.308 0.000 0.873 236 K HN 0.794 nan 8.250 nan 0.000 0.539 237 G N 1.348 109.179 108.800 -1.615 0.000 2.509 237 G HA2 0.307 4.268 3.960 0.003 0.000 0.269 237 G HA3 0.307 4.268 3.960 0.003 0.000 0.269 237 G C -0.017 174.573 174.900 -0.517 0.000 1.416 237 G CA -0.622 43.909 45.100 -0.948 0.000 1.052 237 G HN -0.054 nan 8.290 nan 0.000 0.542 238 I N 0.620 121.072 120.570 -0.196 0.000 2.441 238 I HA 0.195 4.367 4.170 0.003 0.000 0.287 238 I C -0.027 176.001 176.117 -0.148 0.000 1.049 238 I CA -0.157 61.037 61.300 -0.176 0.000 1.381 238 I CB 1.078 38.921 38.000 -0.263 0.000 1.409 238 I HN -0.122 nan 8.210 nan 0.000 0.523 239 V N 7.710 127.561 119.914 -0.105 0.000 2.370 239 V HA 0.349 4.471 4.120 0.003 0.000 0.279 239 V C 0.044 176.079 176.094 -0.099 0.000 1.029 239 V CA -0.512 61.743 62.300 -0.075 0.000 0.870 239 V CB 0.998 32.841 31.823 0.033 0.000 0.984 239 V HN 0.369 nan 8.190 nan 0.000 0.451 240 F N 2.587 122.599 119.950 0.104 0.000 2.371 240 F HA 0.472 5.001 4.527 0.002 0.000 0.329 240 F C 1.206 177.030 175.800 0.040 0.000 1.107 240 F CA -0.345 57.693 58.000 0.062 0.000 1.137 240 F CB 1.522 40.504 39.000 -0.029 0.000 1.214 240 F HN 0.582 nan 8.300 nan 0.000 0.536 241 S N 0.300 116.149 115.700 0.249 0.000 2.655 241 S HA 0.225 4.697 4.470 0.003 0.000 0.265 241 S C -0.522 174.133 174.600 0.092 0.000 1.240 241 S CA -1.099 57.193 58.200 0.154 0.000 0.986 241 S CB 0.876 64.157 63.200 0.136 0.000 0.985 241 S HN 0.603 nan 8.310 nan 0.000 0.562 242 D N -0.244 120.213 120.400 0.095 0.000 2.414 242 D HA 0.119 4.761 4.640 0.003 0.000 0.251 242 D C -0.428 175.870 176.300 -0.003 0.000 1.252 242 D CA -0.484 53.548 54.000 0.053 0.000 0.999 242 D CB -0.216 40.666 40.800 0.136 0.000 1.093 242 D HN 0.573 nan 8.370 nan 0.000 0.515 243 D N -0.410 119.962 120.400 -0.047 0.000 2.348 243 D HA 0.007 4.649 4.640 0.003 0.000 0.259 243 D C 0.860 177.138 176.300 -0.036 0.000 1.296 243 D CA -0.108 53.861 54.000 -0.051 0.000 0.931 243 D CB -0.058 40.701 40.800 -0.068 0.000 1.067 243 D HN 0.330 nan 8.370 nan 0.000 0.503 244 L N 2.515 123.741 121.223 0.004 0.000 2.622 244 L HA -0.023 4.318 4.340 0.003 0.000 0.233 244 L C 1.474 178.343 176.870 -0.000 0.000 1.156 244 L CA -0.016 54.836 54.840 0.020 0.000 0.866 244 L CB -0.666 41.426 42.059 0.054 0.000 0.980 244 L HN 0.330 nan 8.230 nan 0.000 0.448 248 G N 2.423 111.216 108.800 -0.011 0.000 2.432 248 G HA2 -0.248 3.713 3.960 0.003 0.000 0.219 248 G HA3 -0.248 3.713 3.960 0.003 0.000 0.219 248 G C 1.312 176.235 174.900 0.039 0.000 1.135 248 G CA 1.037 46.143 45.100 0.011 0.000 0.767 248 G HN 0.533 nan 8.290 nan 0.000 0.550 249 A N 0.455 123.321 122.820 0.077 0.000 2.019 249 A HA 0.349 4.671 4.320 0.003 0.000 0.219 249 A C 2.197 179.802 177.584 0.035 0.000 1.164 249 A CA 1.744 53.812 52.037 0.052 0.000 0.644 249 A CB -0.581 18.454 19.000 0.059 0.000 0.805 249 A HN 1.806 nan 8.150 nan 0.000 0.449 250 A N -2.023 120.821 122.820 0.040 0.000 2.832 250 A HA -0.034 4.288 4.320 0.003 0.000 0.280 250 A C 0.751 178.351 177.584 0.027 0.000 1.464 250 A CA 1.052 53.105 52.037 0.027 0.000 0.804 250 A CB -2.706 16.302 19.000 0.013 0.000 1.020 250 A HN 1.928 nan 8.150 nan 0.000 0.563 254 G N -0.545 108.274 108.800 0.031 0.000 2.563 254 G HA2 0.548 4.510 3.960 0.003 0.000 0.283 254 G HA3 0.548 4.510 3.960 0.003 0.000 0.283 254 G C -0.737 174.184 174.900 0.035 0.000 1.309 254 G CA -0.254 44.862 45.100 0.027 0.000 1.022 254 G HN 0.412 nan 8.290 nan 0.000 0.501 255 P HA -0.100 nan 4.420 nan 0.000 0.216 255 P C 2.007 179.338 177.300 0.051 0.000 1.150 255 P CA 0.759 63.882 63.100 0.037 0.000 0.837 255 P CB 0.010 31.726 31.700 0.027 0.000 0.786 256 V N 0.582 120.522 119.914 0.044 0.000 2.343 256 V HA -0.217 3.905 4.120 0.003 0.000 0.247 256 V C 2.453 178.597 176.094 0.082 0.000 1.051 256 V CA 2.076 64.407 62.300 0.052 0.000 1.036 256 V CB -1.441 30.399 31.823 0.028 0.000 0.654 256 V HN 0.097 nan 8.190 nan 0.000 0.451 257 E N -0.024 120.220 120.200 0.073 0.000 2.106 257 E HA -0.145 4.207 4.350 0.003 0.000 0.192 257 E C 2.419 179.097 176.600 0.130 0.000 0.984 257 E CA 0.971 57.433 56.400 0.104 0.000 0.806 257 E CB -0.244 29.500 29.700 0.074 0.000 0.750 257 E HN 0.495 nan 8.360 nan 0.000 0.458 258 R N 0.265 120.824 120.500 0.099 0.000 2.075 258 R HA -0.026 4.316 4.340 0.003 0.000 0.232 258 R C 2.460 178.823 176.300 0.106 0.000 1.126 258 R CA 1.369 57.528 56.100 0.097 0.000 0.963 258 R CB -0.314 30.034 30.300 0.080 0.000 0.858 258 R HN 0.057 nan 8.270 nan 0.000 0.435 259 S N 0.055 115.821 115.700 0.109 0.000 2.370 259 S HA -0.201 4.271 4.470 0.003 0.000 0.226 259 S C 1.761 176.442 174.600 0.135 0.000 1.033 259 S CA 1.589 59.858 58.200 0.114 0.000 1.011 259 S CB -0.395 62.868 63.200 0.105 0.000 0.852 259 S HN 0.465 nan 8.310 nan 0.000 0.457 260 H N 1.389 120.493 119.070 0.058 0.000 2.321 260 H HA -0.084 4.474 4.556 0.003 0.000 0.300 260 H C 2.254 177.618 175.328 0.060 0.000 1.087 260 H CA 2.182 58.263 56.048 0.055 0.000 1.319 260 H CB -0.428 29.361 29.762 0.045 0.000 1.379 260 H HN 0.253 nan 8.280 nan 0.000 0.501 261 Q N 0.461 120.270 119.800 0.015 0.000 2.124 261 Q HA -0.055 4.287 4.340 0.003 0.000 0.202 261 Q C 2.356 178.346 176.000 -0.017 0.000 0.977 261 Q CA 1.904 57.685 55.803 -0.037 0.000 0.850 261 Q CB -0.736 28.034 28.738 0.053 0.000 0.901 261 Q HN 0.555 nan 8.270 nan 0.000 0.429 262 A N 0.080 122.922 122.820 0.037 0.000 1.902 262 A HA -0.117 4.205 4.320 0.003 0.000 0.217 262 A C 2.121 179.728 177.584 0.038 0.000 1.181 262 A CA 1.466 53.539 52.037 0.061 0.000 0.623 262 A CB -0.737 18.319 19.000 0.093 0.000 0.818 262 A HN 0.450 nan 8.150 nan 0.000 0.443 263 L N -0.721 120.510 121.223 0.014 0.000 2.027 263 L HA -0.137 4.205 4.340 0.003 0.000 0.206 263 L C 2.498 179.342 176.870 -0.043 0.000 1.074 263 L CA 0.998 55.841 54.840 0.006 0.000 0.745 263 L CB -0.557 41.517 42.059 0.025 0.000 0.898 263 L HN 0.226 nan 8.230 nan 0.000 0.433 264 V N 0.123 119.951 119.914 -0.143 0.000 2.407 264 V HA -0.264 3.858 4.120 0.003 0.000 0.248 264 V C 2.721 178.785 176.094 -0.050 0.000 1.055 264 V CA 1.696 63.911 62.300 -0.142 0.000 1.049 264 V CB -0.833 30.825 31.823 -0.276 0.000 0.662 264 V HN 0.477 nan 8.190 nan 0.000 0.455 265 A N -0.625 122.183 122.820 -0.021 0.000 2.019 265 A HA 0.178 4.500 4.320 0.003 0.000 0.219 265 A C 2.006 179.615 177.584 0.042 0.000 1.164 265 A CA 1.813 53.868 52.037 0.030 0.000 0.644 265 A CB -0.421 18.616 19.000 0.061 0.000 0.805 265 A HN 1.161 nan 8.150 nan 0.000 0.449 266 G N -3.384 105.436 108.800 0.034 0.000 2.321 266 G HA2 -0.097 3.865 3.960 0.003 0.000 0.174 266 G HA3 -0.097 3.865 3.960 0.003 0.000 0.174 266 G C 0.007 174.935 174.900 0.047 0.000 1.008 266 G CA -0.219 44.903 45.100 0.037 0.000 0.739 266 G HN 0.500 nan 8.290 nan 0.000 0.502 267 C N 2.234 121.571 119.300 0.062 0.000 2.644 267 C HA 0.556 5.017 4.460 0.003 0.000 0.417 267 C C 0.749 175.786 174.990 0.079 0.000 1.304 267 C CA -0.588 58.480 59.018 0.082 0.000 2.035 267 C CB 0.411 28.219 27.740 0.113 0.000 2.673 267 C HN 0.468 nan 8.230 nan 0.000 0.602 271 L N 5.220 126.529 121.223 0.143 0.000 2.333 271 L HA 0.648 4.990 4.340 0.003 0.000 0.280 271 L C -0.643 176.275 176.870 0.080 0.000 1.004 271 L CA -0.248 54.646 54.840 0.091 0.000 0.820 271 L CB 1.755 43.744 42.059 -0.115 0.000 1.247 271 L HN 0.467 nan 8.230 nan 0.000 0.416 272 I N 2.753 123.389 120.570 0.110 0.000 2.448 272 I HA 0.375 4.547 4.170 0.003 0.000 0.281 272 I C -0.837 175.333 176.117 0.089 0.000 1.027 272 I CA -0.250 61.095 61.300 0.076 0.000 1.111 272 I CB 1.343 39.384 38.000 0.069 0.000 1.236 272 I HN 0.538 nan 8.210 nan 0.000 0.452 273 C N 4.795 124.132 119.300 0.062 0.000 2.397 273 C HA 0.411 4.873 4.460 0.003 0.000 0.343 273 C C 1.153 176.130 174.990 -0.021 0.000 1.188 273 C CA -0.439 58.623 59.018 0.074 0.000 1.992 273 C CB 0.951 28.740 27.740 0.082 0.000 2.358 273 C HN 0.949 nan 8.230 nan 0.000 0.518 274 N N 0.250 118.923 118.700 -0.045 0.000 2.863 274 N HA -0.170 4.572 4.740 0.003 0.000 0.245 274 N C -0.553 174.930 175.510 -0.046 0.000 1.001 274 N CA 1.231 54.227 53.050 -0.091 0.000 0.901 274 N CB -0.911 37.475 38.487 -0.167 0.000 1.124 274 N HN 0.805 nan 8.380 nan 0.000 0.582 275 K N 0.185 120.577 120.400 -0.014 0.000 2.895 275 K HA 0.246 4.568 4.320 0.003 0.000 0.191 275 K C 0.753 177.357 176.600 0.007 0.000 1.117 275 K CA -0.549 55.733 56.287 -0.009 0.000 0.988 275 K CB 1.650 34.143 32.500 -0.012 0.000 1.181 275 K HN -0.106 nan 8.250 nan 0.000 0.598 276 R N 2.531 123.037 120.500 0.010 0.000 2.103 276 R HA -0.211 4.131 4.340 0.003 0.000 0.242 276 R C 1.736 178.041 176.300 0.008 0.000 1.142 276 R CA 2.477 58.587 56.100 0.015 0.000 0.960 276 R CB 0.039 30.348 30.300 0.015 0.000 0.858 276 R HN 0.684 nan 8.270 nan 0.000 0.439 277 E N -0.843 119.358 120.200 0.003 0.000 2.153 277 E HA -0.136 4.216 4.350 0.003 0.000 0.194 277 E C 1.769 178.370 176.600 0.001 0.000 0.988 277 E CA 1.204 57.604 56.400 0.001 0.000 0.811 277 E CB -0.319 29.381 29.700 -0.001 0.000 0.746 277 E HN 0.364 nan 8.360 nan 0.000 0.466 278 A N 1.736 124.557 122.820 0.003 0.000 1.897 278 A HA 0.115 4.437 4.320 0.003 0.000 0.215 278 A C 2.517 180.105 177.584 0.007 0.000 1.181 278 A CA 1.459 53.500 52.037 0.006 0.000 0.620 278 A CB -0.710 18.294 19.000 0.008 0.000 0.821 278 A HN 0.407 nan 8.150 nan 0.000 0.443 279 A N -0.420 122.406 122.820 0.010 0.000 1.883 279 A HA -0.041 4.280 4.320 0.003 0.000 0.217 279 A C 2.220 179.790 177.584 -0.024 0.000 1.186 279 A CA 1.882 53.923 52.037 0.006 0.000 0.624 279 A CB -0.974 18.037 19.000 0.019 0.000 0.822 279 A HN 0.387 nan 8.150 nan 0.000 0.444 280 V N -0.062 119.839 119.914 -0.022 0.000 2.343 280 V HA -0.262 3.860 4.120 0.003 0.000 0.247 280 V C 2.504 178.576 176.094 -0.037 0.000 1.051 280 V CA 2.274 64.552 62.300 -0.037 0.000 1.036 280 V CB -0.686 31.128 31.823 -0.015 0.000 0.654 280 V HN 0.753 nan 8.190 nan 0.000 0.451 281 E N -0.047 120.143 120.200 -0.017 0.000 2.085 281 E HA -0.198 4.154 4.350 0.003 0.000 0.194 281 E C 2.203 178.796 176.600 -0.012 0.000 0.994 281 E CA 1.665 58.059 56.400 -0.009 0.000 0.801 281 E CB 0.003 29.704 29.700 0.001 0.000 0.743 281 E HN 0.442 nan 8.360 nan 0.000 0.453 282 V N 1.008 120.914 119.914 -0.013 0.000 2.307 282 V HA -0.249 3.872 4.120 0.003 0.000 0.245 282 V C 2.374 178.440 176.094 -0.046 0.000 1.045 282 V CA 1.121 63.416 62.300 -0.008 0.000 1.024 282 V CB -0.436 31.394 31.823 0.012 0.000 0.651 282 V HN 0.315 nan 8.190 nan 0.000 0.449 283 L N 0.209 121.359 121.223 -0.122 0.000 2.081 283 L HA -0.196 4.146 4.340 0.003 0.000 0.212 283 L C 2.046 178.813 176.870 -0.172 0.000 1.080 283 L CA 1.911 56.569 54.840 -0.304 0.000 0.754 283 L CB -1.265 40.500 42.059 -0.489 0.000 0.893 283 L HN 0.373 nan 8.230 nan 0.000 0.433 284 D N -1.353 119.006 120.400 -0.068 0.000 2.347 284 D HA -0.052 4.590 4.640 0.003 0.000 0.215 284 D C 1.669 177.985 176.300 0.025 0.000 0.976 284 D CA 0.551 54.555 54.000 0.007 0.000 0.884 284 D CB 0.131 40.935 40.800 0.008 0.000 0.915 284 D HN 0.408 nan 8.370 nan 0.000 0.526 285 N N -0.400 118.309 118.700 0.015 0.000 2.360 285 N HA 0.030 4.772 4.740 0.003 0.000 0.211 285 N C 0.328 175.856 175.510 0.031 0.000 1.147 285 N CA -0.259 52.804 53.050 0.021 0.000 0.866 285 N CB 1.277 39.770 38.487 0.011 0.000 1.206 285 N HN 0.102 nan 8.380 nan 0.000 0.478 286 L N 3.276 124.522 121.223 0.039 0.000 2.426 286 L HA 0.304 4.646 4.340 0.003 0.000 0.271 286 L C -2.036 174.878 176.870 0.072 0.000 1.169 286 L CA -1.198 53.678 54.840 0.059 0.000 0.836 286 L CB 0.106 42.204 42.059 0.065 0.000 1.112 286 L HN -0.052 nan 8.230 nan 0.000 0.465 287 P HA 0.064 nan 4.420 nan 0.000 0.267 287 P C -0.349 177.000 177.300 0.081 0.000 1.201 287 P CA -0.156 62.985 63.100 0.068 0.000 0.775 287 P CB 0.256 31.995 31.700 0.065 0.000 0.854 291 V N 2.632 122.562 119.914 0.026 0.000 2.271 291 V HA 0.170 4.292 4.120 0.003 0.000 0.259 291 V C -1.719 174.386 176.094 0.017 0.000 1.030 291 V CA -1.108 61.209 62.300 0.029 0.000 0.957 291 V CB 0.544 32.399 31.823 0.054 0.000 1.186 291 V HN 0.544 nan 8.190 nan 0.000 0.471 292 P HA -0.205 nan 4.420 nan 0.000 0.218 292 P C 1.638 178.937 177.300 -0.001 0.000 1.149 292 P CA 1.155 64.256 63.100 0.001 0.000 0.817 292 P CB 0.259 31.958 31.700 -0.002 0.000 0.785 293 Q N 0.221 120.018 119.800 -0.005 0.000 2.364 293 Q HA -0.083 4.259 4.340 0.003 0.000 0.209 293 Q C 1.805 177.804 176.000 -0.001 0.000 0.977 293 Q CA 1.832 57.626 55.803 -0.015 0.000 0.885 293 Q CB -1.263 27.454 28.738 -0.035 0.000 0.941 293 Q HN 0.177 nan 8.270 nan 0.000 0.464 294 A N 1.318 124.150 122.820 0.021 0.000 2.168 294 A HA -0.110 4.211 4.320 0.003 0.000 0.215 294 A C 1.750 179.363 177.584 0.048 0.000 1.152 294 A CA 0.761 52.831 52.037 0.055 0.000 0.716 294 A CB -0.310 18.743 19.000 0.088 0.000 0.794 294 A HN 0.489 nan 8.150 nan 0.000 0.465 295 E N 0.006 120.218 120.200 0.021 0.000 2.267 295 E HA -0.138 4.214 4.350 0.003 0.000 0.197 295 E C 2.054 178.666 176.600 0.020 0.000 0.998 295 E CA 0.721 57.129 56.400 0.014 0.000 0.830 295 E CB -0.240 29.462 29.700 0.002 0.000 0.751 295 E HN 0.670 nan 8.360 nan 0.000 0.491 296 A N 0.778 123.611 122.820 0.021 0.000 2.125 296 A HA -0.129 4.193 4.320 0.003 0.000 0.219 296 A C 1.973 179.584 177.584 0.046 0.000 1.156 296 A CA 0.869 52.920 52.037 0.022 0.000 0.671 296 A CB -0.343 18.660 19.000 0.006 0.000 0.794 296 A HN 0.175 nan 8.150 nan 0.000 0.459 297 L N -0.742 120.526 121.223 0.074 0.000 2.509 297 L HA 0.171 4.513 4.340 0.003 0.000 0.222 297 L C 0.252 177.172 176.870 0.084 0.000 1.123 297 L CA -0.322 54.587 54.840 0.115 0.000 0.856 297 L CB -0.390 41.801 42.059 0.220 0.000 0.985 297 L HN 0.250 nan 8.230 nan 0.000 0.456 298 L N 1.726 122.978 121.223 0.049 0.000 2.456 298 L HA 0.033 4.375 4.340 0.003 0.000 0.272 298 L C 0.827 177.705 176.870 0.014 0.000 1.189 298 L CA 0.003 54.856 54.840 0.022 0.000 0.846 298 L CB 0.287 42.349 42.059 0.006 0.000 1.111 298 L HN 0.195 nan 8.230 nan 0.000 0.475 299 K N 2.943 123.341 120.400 -0.003 0.000 2.414 299 K HA 0.083 4.405 4.320 0.003 0.000 0.272 299 K C -0.088 176.506 176.600 -0.010 0.000 0.993 299 K CA -0.398 55.881 56.287 -0.014 0.000 0.964 299 K CB 0.768 33.238 32.500 -0.050 0.000 0.925 299 K HN 0.401 nan 8.250 nan 0.000 0.487 300 K N 1.461 121.864 120.400 0.005 0.000 2.374 300 K HA 0.087 4.409 4.320 0.003 0.000 0.196 300 K C 0.090 176.708 176.600 0.029 0.000 1.023 300 K CA 0.556 56.854 56.287 0.018 0.000 1.103 300 K CB 0.510 33.029 32.500 0.032 0.000 0.848 300 K HN 0.641 nan 8.250 nan 0.000 0.528 301 Q N 0.137 119.949 119.800 0.020 0.000 2.451 301 Q HA 0.346 4.688 4.340 0.003 0.000 0.281 301 Q C -1.253 174.704 176.000 -0.072 0.000 1.099 301 Q CA -0.605 55.233 55.803 0.057 0.000 0.806 301 Q CB 2.924 31.788 28.738 0.210 0.000 1.419 301 Q HN -0.042 nan 8.270 nan 0.000 0.427 302 Q N 2.070 121.849 119.800 -0.035 0.000 2.271 302 Q HA 0.614 4.956 4.340 0.003 0.000 0.268 302 Q C -1.874 174.097 176.000 -0.048 0.000 1.021 302 Q CA -0.463 55.233 55.803 -0.180 0.000 0.802 302 Q CB 1.198 29.883 28.738 -0.088 0.000 1.282 302 Q HN 0.560 nan 8.270 nan 0.000 0.431 303 F N -0.351 119.570 119.950 -0.050 0.000 2.741 303 F HA 0.640 5.170 4.527 0.005 0.000 0.311 303 F C -0.822 174.926 175.800 -0.086 0.000 1.149 303 F CA -1.023 56.943 58.000 -0.056 0.000 0.930 303 F CB 0.653 39.627 39.000 -0.043 0.000 1.312 303 F HN 0.397 nan 8.300 nan 0.000 0.450 304 S N 0.426 116.222 115.700 0.159 0.000 2.693 304 S HA 0.316 4.788 4.470 0.003 0.000 0.276 304 S C 0.321 174.994 174.600 0.121 0.000 1.192 304 S CA -0.341 57.882 58.200 0.038 0.000 0.994 304 S CB 0.973 64.171 63.200 -0.004 0.000 1.012 304 S HN 0.757 nan 8.310 nan 0.000 0.550 305 Y N 1.790 121.971 120.300 -0.198 0.000 2.242 305 Y HA -0.029 4.522 4.550 0.002 0.000 0.291 305 Y C 2.660 178.399 175.900 -0.269 0.000 1.137 305 Y CA 1.293 59.239 58.100 -0.256 0.000 1.181 305 Y CB -1.177 37.080 38.460 -0.339 0.000 0.989 305 Y HN 0.766 nan 8.280 nan 0.000 0.527 306 S N 0.175 115.798 115.700 -0.127 0.000 2.359 306 S HA -0.234 4.238 4.470 0.003 0.000 0.224 306 S C 1.870 176.367 174.600 -0.173 0.000 1.035 306 S CA 1.752 59.832 58.200 -0.200 0.000 1.018 306 S CB -0.265 62.863 63.200 -0.120 0.000 0.876 306 S HN 0.568 nan 8.310 nan 0.000 0.448 307 E N 0.492 120.642 120.200 -0.084 0.000 2.077 307 E HA -0.135 4.216 4.350 0.003 0.000 0.193 307 E C 2.127 178.649 176.600 -0.130 0.000 0.989 307 E CA 0.949 57.308 56.400 -0.069 0.000 0.800 307 E CB -0.261 29.443 29.700 0.006 0.000 0.746 307 E HN 0.265 nan 8.360 nan 0.000 0.452 308 L N 1.812 122.949 121.223 -0.143 0.000 2.042 308 L HA -0.195 4.147 4.340 0.003 0.000 0.210 308 L C 1.762 178.455 176.870 -0.295 0.000 1.076 308 L CA 1.873 56.577 54.840 -0.227 0.000 0.749 308 L CB -0.152 41.840 42.059 -0.113 0.000 0.893 308 L HN -0.105 nan 8.230 nan 0.000 0.432 309 K N -0.763 119.294 120.400 -0.571 0.000 2.442 309 K HA -0.087 4.235 4.320 0.003 0.000 0.198 309 K C 1.899 178.393 176.600 -0.177 0.000 1.042 309 K CA 0.804 56.645 56.287 -0.743 0.000 0.958 309 K CB -0.089 31.809 32.500 -1.002 0.000 0.766 309 K HN 0.401 nan 8.250 nan 0.000 0.474 310 R N 0.298 120.728 120.500 -0.116 0.000 2.276 310 R HA 0.030 4.371 4.340 0.003 0.000 0.203 310 R C -0.060 176.262 176.300 0.036 0.000 1.017 310 R CA 0.145 56.227 56.100 -0.030 0.000 1.010 310 R CB -0.054 30.217 30.300 -0.047 0.000 0.900 310 R HN -0.017 nan 8.270 nan 0.000 0.469 311 L N 1.351 122.625 121.223 0.086 0.000 2.367 311 L HA 0.040 4.382 4.340 0.003 0.000 0.275 311 L C 1.173 178.144 176.870 0.168 0.000 1.129 311 L CA 0.528 55.443 54.840 0.125 0.000 0.839 311 L CB 1.211 43.387 42.059 0.195 0.000 1.133 311 L HN -0.097 nan 8.230 nan 0.000 0.453 312 E N 1.433 121.681 120.200 0.079 0.000 2.160 312 E HA -0.199 4.153 4.350 0.003 0.000 0.195 312 E C 2.004 178.619 176.600 0.026 0.000 0.991 312 E CA 1.052 57.485 56.400 0.056 0.000 0.810 312 E CB -0.112 29.591 29.700 0.006 0.000 0.742 312 E HN 0.435 nan 8.360 nan 0.000 0.466 313 R N -0.719 119.758 120.500 -0.038 0.000 2.105 313 R HA -0.190 4.152 4.340 0.003 0.000 0.239 313 R C 1.887 178.144 176.300 -0.073 0.000 1.135 313 R CA 1.667 57.626 56.100 -0.235 0.000 0.967 313 R CB -0.333 29.622 30.300 -0.575 0.000 0.861 313 R HN 0.356 nan 8.270 nan 0.000 0.442 314 W N 1.241 122.604 121.300 0.105 0.000 2.407 314 W HA -0.115 4.550 4.660 0.008 0.000 0.305 314 W C 1.960 178.578 176.519 0.165 0.000 1.196 314 W CA 1.410 58.947 57.345 0.321 0.000 1.311 314 W CB -0.134 29.516 29.460 0.316 0.000 1.135 314 W HN 0.122 nan 8.180 nan 0.000 0.514 315 Q N -0.235 119.722 119.800 0.263 0.000 2.077 315 Q HA -0.299 4.043 4.340 0.003 0.000 0.206 315 Q C 2.279 178.191 176.000 -0.146 0.000 0.989 315 Q CA 1.969 57.804 55.803 0.054 0.000 0.853 315 Q CB -0.456 28.384 28.738 0.170 0.000 0.907 315 Q HN 0.303 nan 8.270 nan 0.000 0.418 316 Q N -0.224 119.522 119.800 -0.089 0.000 2.049 316 Q HA -0.051 4.291 4.340 0.003 0.000 0.198 316 Q C 2.175 178.101 176.000 -0.123 0.000 0.971 316 Q CA 1.415 57.161 55.803 -0.096 0.000 0.833 316 Q CB -0.445 28.247 28.738 -0.076 0.000 0.896 316 Q HN 0.394 nan 8.270 nan 0.000 0.434 317 A N 1.542 124.282 122.820 -0.134 0.000 1.908 317 A HA -0.207 4.115 4.320 0.003 0.000 0.218 317 A C 2.430 179.933 177.584 -0.135 0.000 1.181 317 A CA 2.367 54.359 52.037 -0.075 0.000 0.627 317 A CB -0.699 18.335 19.000 0.056 0.000 0.818 317 A HN 0.500 nan 8.150 nan 0.000 0.445 318 S N 0.194 115.667 115.700 -0.377 0.000 2.368 318 S HA 0.040 4.512 4.470 0.003 0.000 0.224 318 S C 2.129 176.599 174.600 -0.216 0.000 1.029 318 S CA 1.357 59.311 58.200 -0.411 0.000 0.988 318 S CB -0.760 61.859 63.200 -0.969 0.000 0.838 318 S HN 0.915 nan 8.310 nan 0.000 0.462 319 A N 2.550 125.245 122.820 -0.209 0.000 1.902 319 A HA 0.021 4.343 4.320 0.003 0.000 0.217 319 A C 1.340 178.896 177.584 -0.047 0.000 1.181 319 A CA 0.913 52.888 52.037 -0.102 0.000 0.623 319 A CB -1.084 17.863 19.000 -0.088 0.000 0.818 319 A HN 0.697 nan 8.150 nan 0.000 0.443 323 R N 0.374 120.882 120.500 0.014 0.000 2.092 323 R HA -0.020 4.322 4.340 0.003 0.000 0.231 323 R C 1.876 178.166 176.300 -0.016 0.000 1.119 323 R CA 1.466 57.560 56.100 -0.010 0.000 0.970 323 R CB -0.215 30.076 30.300 -0.015 0.000 0.864 323 R HN 0.243 nan 8.270 nan 0.000 0.440 324 L N 1.213 122.463 121.223 0.045 0.000 2.046 324 L HA -0.110 4.232 4.340 0.003 0.000 0.208 324 L C 1.963 178.923 176.870 0.150 0.000 1.077 324 L CA 1.571 56.468 54.840 0.094 0.000 0.747 324 L CB -0.270 41.908 42.059 0.199 0.000 0.896 324 L HN 0.091 nan 8.230 nan 0.000 0.432 325 I N -0.536 120.135 120.570 0.168 0.000 2.179 325 I HA -0.295 3.877 4.170 0.003 0.000 0.242 325 I C 2.334 178.525 176.117 0.123 0.000 1.088 325 I CA 1.479 62.920 61.300 0.235 0.000 1.357 325 I CB -0.329 37.747 38.000 0.126 0.000 1.051 325 I HN 0.321 nan 8.210 nan 0.000 0.409 326 E N 0.171 120.384 120.200 0.022 0.000 2.153 326 E HA -0.296 4.056 4.350 0.003 0.000 0.194 326 E C 2.121 178.639 176.600 -0.138 0.000 0.988 326 E CA 0.934 57.312 56.400 -0.038 0.000 0.811 326 E CB -0.121 29.555 29.700 -0.041 0.000 0.746 326 E HN 0.493 nan 8.360 nan 0.000 0.466 327 Q N -0.257 119.389 119.800 -0.257 0.000 2.084 327 Q HA -0.138 4.204 4.340 0.003 0.000 0.202 327 Q C 1.029 176.584 176.000 -0.742 0.000 0.978 327 Q CA 1.411 56.870 55.803 -0.573 0.000 0.844 327 Q CB 0.108 28.337 28.738 -0.850 0.000 0.898 327 Q HN 0.308 nan 8.270 nan 0.000 0.426 328 F N -0.283 119.485 119.950 -0.303 0.000 2.706 328 F HA 0.197 4.724 4.527 -0.000 0.000 0.313 328 F C 0.990 176.560 175.800 -0.383 0.000 1.096 328 F CA -0.684 57.001 58.000 -0.525 0.000 1.219 328 F CB 0.701 39.021 39.000 -1.134 0.000 1.051 328 F HN -0.022 nan 8.300 nan 0.000 0.568 329 S N 0.000 115.696 115.700 -0.007 0.000 2.498 329 S HA 0.000 4.472 4.470 0.003 0.000 0.327 329 S CA 0.000 58.255 58.200 0.091 0.000 1.107 329 S CB 0.000 63.264 63.200 0.107 0.000 0.593 329 S HN 0.000 nan 8.310 nan 0.000 0.517