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 3if9_1_C DATA FIRST_RESID 1 DATA SEQUENCE MKRHYEAVVI GGGIIGSAIA YYLAKENKNT ALFESGTMGG RTTSAAAGML DATA SEQUENCE SAHRXXXERD AFFDFAMHSQ RLYKGLGEEL YALSGVDIRQ HNGGMFKLAF DATA SEQUENCE SEEDVLQLRQ MDDLDSVSWY SKEEVLEKEP YASGDIFGAS FIQDDVHVEP DATA SEQUENCE YFVCKAYVKA AKMLGAEIFE HTPVLHVERD GEALFIKTPS GDVWANHVVV DATA SEQUENCE ASGVWSGMFF KQLGLNNAFL PVKGECLSVW NDDIPLTKTL YHDACYIVPR DATA SEQUENCE KSGRLVVGAT MKPGDWSETP DLGGLESVMK KAKTMLPAIQ NMKVDRFWAG DATA SEQUENCE LRPGTKDGKP YIGRHPEDSR ILFAAGHFRN GILLAPATGA LISDLIMNKE DATA SEQUENCE VNQDWLHAFR IDRK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.394 176.300 0.157 0.000 1.140 1 M CA 0.000 55.417 55.300 0.195 0.000 0.988 1 M CB 0.000 32.450 32.600 -0.251 0.000 1.302 2 K N 1.868 122.395 120.400 0.213 0.000 2.273 2 K HA 0.323 4.643 4.320 -0.000 0.000 0.240 2 K C 0.934 177.533 176.600 -0.002 0.000 1.056 2 K CA -0.321 55.959 56.287 -0.012 0.000 0.910 2 K CB 0.634 32.938 32.500 -0.326 0.000 1.196 2 K HN 0.715 nan 8.250 nan 0.000 0.509 3 R N 0.281 120.777 120.500 -0.007 0.000 2.237 3 R HA 0.030 4.370 4.340 -0.000 0.000 0.195 3 R C 0.247 176.715 176.300 0.281 0.000 0.956 3 R CA 0.580 56.755 56.100 0.124 0.000 1.029 3 R CB 0.383 30.770 30.300 0.145 0.000 0.972 3 R HN 0.606 nan 8.270 nan 0.000 0.493 4 H N -1.005 118.061 119.070 -0.007 0.000 2.930 4 H HA 0.305 4.861 4.556 -0.000 0.000 0.371 4 H C -1.873 173.331 175.328 -0.208 0.000 1.169 4 H CA -0.631 55.466 56.048 0.082 0.000 1.157 4 H CB 1.710 31.527 29.762 0.092 0.000 1.789 4 H HN -0.008 nan 8.280 nan 0.000 0.547 5 Y N 1.150 121.208 120.300 -0.403 0.000 2.581 5 Y HA 0.142 4.692 4.550 -0.000 0.000 0.345 5 Y C 1.309 176.953 175.900 -0.427 0.000 1.036 5 Y CA -0.703 57.264 58.100 -0.223 0.000 1.042 5 Y CB 1.897 40.350 38.460 -0.012 0.000 1.289 5 Y HN 0.637 nan 8.280 nan 0.000 0.471 6 E N 1.235 121.487 120.200 0.085 0.000 2.107 6 E HA 0.134 4.484 4.350 -0.000 0.000 0.191 6 E C -0.185 176.512 176.600 0.161 0.000 0.982 6 E CA 0.973 57.454 56.400 0.135 0.000 0.809 6 E CB 0.250 30.059 29.700 0.182 0.000 0.756 6 E HN 0.487 nan 8.360 nan 0.000 0.459 7 A N 0.568 123.473 122.820 0.142 0.000 2.422 7 A HA 0.554 4.874 4.320 -0.000 0.000 0.302 7 A C -1.147 176.473 177.584 0.059 0.000 1.041 7 A CA -0.556 51.547 52.037 0.110 0.000 0.708 7 A CB 1.898 20.930 19.000 0.053 0.000 1.257 7 A HN -0.018 nan 8.150 nan 0.000 0.414 8 V N 2.634 122.576 119.914 0.047 0.000 2.483 8 V HA 0.446 4.566 4.120 -0.000 0.000 0.297 8 V C -0.604 175.491 176.094 0.002 0.000 1.027 8 V CA -0.487 61.837 62.300 0.040 0.000 0.855 8 V CB 1.786 33.673 31.823 0.107 0.000 0.995 8 V HN 0.703 nan 8.190 nan 0.000 0.424 9 V N 6.703 126.613 119.914 -0.006 0.000 2.370 9 V HA 0.477 4.597 4.120 -0.000 0.000 0.283 9 V C -0.056 176.043 176.094 0.009 0.000 1.023 9 V CA -0.375 61.906 62.300 -0.032 0.000 0.857 9 V CB 1.585 33.376 31.823 -0.053 0.000 0.985 9 V HN 0.675 nan 8.190 nan 0.000 0.443 10 I N 4.957 125.490 120.570 -0.061 0.000 2.291 10 I HA 0.711 4.881 4.170 -0.000 0.000 0.290 10 I C 0.720 176.836 176.117 -0.001 0.000 1.050 10 I CA 0.073 61.338 61.300 -0.057 0.000 1.245 10 I CB 0.988 38.794 38.000 -0.323 0.000 1.405 10 I HN 0.854 nan 8.210 nan 0.000 0.478 11 G N 3.567 112.399 108.800 0.054 0.000 2.931 11 G HA2 0.147 4.107 3.960 -0.000 0.000 0.675 11 G HA3 0.147 4.107 3.960 -0.000 0.000 0.675 11 G C -0.200 174.717 174.900 0.029 0.000 1.339 11 G CA -0.498 44.643 45.100 0.068 0.000 0.866 11 G HN 0.873 nan 8.290 nan 0.000 0.616 12 G N 0.434 109.246 108.800 0.020 0.000 4.331 12 G HA2 0.690 4.650 3.960 -0.000 0.000 0.299 12 G HA3 0.690 4.650 3.960 -0.000 0.000 0.299 12 G C 0.840 175.737 174.900 -0.005 0.000 1.158 12 G CA 0.982 46.072 45.100 -0.016 0.000 0.916 12 G HN 1.298 nan 8.290 nan 0.000 0.553 13 G N -0.057 108.761 108.800 0.029 0.000 2.485 13 G HA2 0.288 4.248 3.960 -0.000 0.000 0.260 13 G HA3 0.288 4.248 3.960 -0.000 0.000 0.260 13 G C 1.078 175.978 174.900 -0.000 0.000 1.459 13 G CA -0.470 44.653 45.100 0.037 0.000 1.060 13 G HN 0.195 nan 8.290 nan 0.000 0.546 14 I N -0.465 120.107 120.570 0.003 0.000 2.394 14 I HA -0.096 4.074 4.170 -0.000 0.000 0.251 14 I C 2.215 178.288 176.117 -0.072 0.000 1.136 14 I CA 0.555 61.850 61.300 -0.009 0.000 1.425 14 I CB -0.001 38.014 38.000 0.024 0.000 1.079 14 I HN 0.214 nan 8.210 nan 0.000 0.425 15 I N 1.016 121.537 120.570 -0.080 0.000 2.133 15 I HA -0.180 3.990 4.170 -0.000 0.000 0.238 15 I C 2.736 178.802 176.117 -0.087 0.000 1.074 15 I CA 1.825 63.058 61.300 -0.113 0.000 1.342 15 I CB -2.263 35.677 38.000 -0.100 0.000 1.053 15 I HN 0.268 nan 8.210 nan 0.000 0.404 16 G N 0.352 109.125 108.800 -0.044 0.000 2.440 16 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.218 16 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.218 16 G C 1.824 176.671 174.900 -0.088 0.000 1.154 16 G CA 1.099 46.170 45.100 -0.048 0.000 0.767 16 G HN 0.401 nan 8.290 nan 0.000 0.552 17 S N 1.176 116.815 115.700 -0.101 0.000 2.359 17 S HA -0.084 4.386 4.470 -0.000 0.000 0.224 17 S C 2.819 177.268 174.600 -0.251 0.000 1.035 17 S CA 1.362 59.492 58.200 -0.116 0.000 1.018 17 S CB -0.516 62.650 63.200 -0.058 0.000 0.876 17 S HN 0.611 nan 8.310 nan 0.000 0.448 18 A N 1.444 123.970 122.820 -0.490 0.000 1.908 18 A HA -0.077 4.243 4.320 -0.000 0.000 0.218 18 A C 2.094 179.531 177.584 -0.245 0.000 1.181 18 A CA 1.327 52.822 52.037 -0.902 0.000 0.627 18 A CB -0.761 17.748 19.000 -0.817 0.000 0.818 18 A HN 0.495 nan 8.150 nan 0.000 0.445 19 I N -0.356 120.148 120.570 -0.111 0.000 2.179 19 I HA -0.275 3.895 4.170 -0.000 0.000 0.242 19 I C 3.019 179.137 176.117 0.002 0.000 1.088 19 I CA 1.046 62.349 61.300 0.004 0.000 1.357 19 I CB -0.551 37.441 38.000 -0.013 0.000 1.051 19 I HN 0.364 nan 8.210 nan 0.000 0.409 20 A N 0.506 123.298 122.820 -0.048 0.000 1.917 20 A HA -0.316 4.004 4.320 -0.000 0.000 0.219 20 A C 2.317 179.877 177.584 -0.040 0.000 1.182 20 A CA 2.012 54.016 52.037 -0.054 0.000 0.633 20 A CB -1.171 17.783 19.000 -0.077 0.000 0.819 20 A HN 0.562 nan 8.150 nan 0.000 0.448 21 Y N -0.944 119.246 120.300 -0.185 0.000 2.114 21 Y HA -0.270 4.280 4.550 -0.000 0.000 0.284 21 Y C 2.187 177.941 175.900 -0.244 0.000 1.143 21 Y CA 2.019 59.978 58.100 -0.234 0.000 1.135 21 Y CB -0.671 37.601 38.460 -0.313 0.000 0.980 21 Y HN 0.381 nan 8.280 nan 0.000 0.499 22 Y N -0.233 119.983 120.300 -0.139 0.000 2.293 22 Y HA -0.203 4.347 4.550 -0.000 0.000 0.291 22 Y C 2.407 178.193 175.900 -0.190 0.000 1.137 22 Y CA 1.379 59.355 58.100 -0.207 0.000 1.202 22 Y CB -0.398 38.032 38.460 -0.049 0.000 0.990 22 Y HN 0.131 nan 8.280 nan 0.000 0.537 23 L N -0.893 120.327 121.223 -0.005 0.000 2.046 23 L HA -0.238 4.102 4.340 -0.000 0.000 0.208 23 L C 2.694 179.517 176.870 -0.077 0.000 1.077 23 L CA 1.106 55.926 54.840 -0.033 0.000 0.747 23 L CB -0.786 41.255 42.059 -0.030 0.000 0.896 23 L HN 0.237 nan 8.230 nan 0.000 0.432 24 A N -0.121 122.621 122.820 -0.129 0.000 1.877 24 A HA -0.247 4.073 4.320 -0.000 0.000 0.216 24 A C 2.337 179.821 177.584 -0.167 0.000 1.186 24 A CA 1.754 53.713 52.037 -0.131 0.000 0.620 24 A CB -0.453 18.467 19.000 -0.133 0.000 0.822 24 A HN 0.266 nan 8.150 nan 0.000 0.443 25 K N -0.444 119.778 120.400 -0.296 0.000 2.160 25 K HA -0.168 4.152 4.320 -0.000 0.000 0.206 25 K C 1.218 177.744 176.600 -0.123 0.000 1.047 25 K CA 1.511 57.637 56.287 -0.268 0.000 0.930 25 K CB -0.013 32.232 32.500 -0.425 0.000 0.720 25 K HN 0.415 nan 8.250 nan 0.000 0.450 26 E N 0.167 120.317 120.200 -0.084 0.000 2.489 26 E HA -0.027 4.323 4.350 -0.000 0.000 0.193 26 E C -0.051 176.534 176.600 -0.025 0.000 1.057 26 E CA 0.097 56.475 56.400 -0.035 0.000 0.866 26 E CB 0.255 29.945 29.700 -0.017 0.000 0.916 26 E HN 0.296 nan 8.360 nan 0.000 0.500 27 N N 0.777 119.456 118.700 -0.034 0.000 2.878 27 N HA -0.136 4.604 4.740 -0.000 0.000 0.247 27 N C -0.430 175.086 175.510 0.010 0.000 1.021 27 N CA 0.692 53.735 53.050 -0.012 0.000 0.873 27 N CB -0.863 37.622 38.487 -0.003 0.000 1.128 27 N HN 0.107 nan 8.380 nan 0.000 0.571 28 K N 2.007 122.410 120.400 0.006 0.000 2.436 28 K HA 0.044 4.364 4.320 -0.000 0.000 0.282 28 K C 0.580 177.211 176.600 0.052 0.000 1.044 28 K CA -0.092 56.214 56.287 0.032 0.000 1.028 28 K CB -0.042 32.465 32.500 0.012 0.000 0.919 28 K HN 0.312 nan 8.250 nan 0.000 0.474 29 N N 2.181 120.939 118.700 0.096 0.000 2.406 29 N HA -0.039 4.701 4.740 -0.000 0.000 0.274 29 N C -1.141 174.498 175.510 0.216 0.000 1.249 29 N CA 0.442 53.581 53.050 0.148 0.000 0.951 29 N CB 0.379 38.959 38.487 0.155 0.000 1.241 29 N HN 0.231 nan 8.380 nan 0.000 0.485 30 T N 2.360 117.000 114.554 0.142 0.000 2.829 30 T HA 0.766 5.116 4.350 -0.000 0.000 0.280 30 T C -0.742 173.861 174.700 -0.162 0.000 0.999 30 T CA -0.596 61.514 62.100 0.018 0.000 0.983 30 T CB 1.446 70.294 68.868 -0.033 0.000 0.968 30 T HN 0.643 nan 8.240 nan 0.000 0.446 31 A N 2.870 125.459 122.820 -0.385 0.000 2.386 31 A HA 0.865 5.185 4.320 -0.000 0.000 0.311 31 A C -1.242 176.086 177.584 -0.427 0.000 1.068 31 A CA -0.729 50.937 52.037 -0.618 0.000 0.743 31 A CB 1.178 19.381 19.000 -1.328 0.000 1.258 31 A HN 0.846 nan 8.150 nan 0.000 0.429 32 L N 1.759 122.702 121.223 -0.467 0.000 2.333 32 L HA 0.784 5.124 4.340 -0.000 0.000 0.280 32 L C -1.829 174.771 176.870 -0.450 0.000 1.004 32 L CA -0.621 54.025 54.840 -0.323 0.000 0.820 32 L CB 1.090 43.023 42.059 -0.210 0.000 1.247 32 L HN 0.661 nan 8.230 nan 0.000 0.416 33 F N 3.317 123.266 119.950 -0.002 0.000 2.411 33 F HA 0.462 4.989 4.527 -0.000 0.000 0.352 33 F C 0.015 175.816 175.800 0.001 0.000 1.123 33 F CA -0.530 57.490 58.000 0.033 0.000 1.044 33 F CB 1.652 40.652 39.000 0.001 0.000 1.135 33 F HN 0.410 nan 8.300 nan 0.000 0.461 34 E N 1.209 121.487 120.200 0.129 0.000 2.210 34 E HA 0.297 4.647 4.350 -0.000 0.000 0.266 34 E C 0.468 177.082 176.600 0.024 0.000 0.883 34 E CA -0.440 55.984 56.400 0.041 0.000 0.761 34 E CB 1.902 31.579 29.700 -0.039 0.000 1.156 34 E HN 0.397 nan 8.360 nan 0.000 0.412 35 S N 2.605 118.308 115.700 0.006 0.000 2.368 35 S HA 0.055 4.525 4.470 -0.000 0.000 0.224 35 S C 1.118 175.700 174.600 -0.030 0.000 1.029 35 S CA 1.348 59.544 58.200 -0.007 0.000 0.988 35 S CB -0.310 62.858 63.200 -0.053 0.000 0.838 35 S HN 0.539 nan 8.310 nan 0.000 0.462 36 G N 0.439 109.192 108.800 -0.078 0.000 3.374 36 G HA2 0.484 4.444 3.960 -0.000 0.000 0.200 36 G HA3 0.484 4.444 3.960 -0.000 0.000 0.200 36 G C -0.092 174.683 174.900 -0.208 0.000 1.801 36 G CA 0.363 45.419 45.100 -0.073 0.000 0.842 36 G HN 0.658 nan 8.290 nan 0.000 0.688 37 T N -1.251 113.226 114.554 -0.128 0.000 2.940 37 T HA 0.586 4.936 4.350 -0.000 0.000 0.288 37 T C 0.286 174.945 174.700 -0.068 0.000 1.033 37 T CA -0.754 61.264 62.100 -0.135 0.000 1.033 37 T CB 1.535 70.383 68.868 -0.033 0.000 1.079 37 T HN 0.162 nan 8.240 nan 0.000 0.496 38 M N 1.960 121.516 119.600 -0.072 0.000 2.290 38 M HA 0.228 4.708 4.480 -0.000 0.000 0.356 38 M C 1.674 177.975 176.300 0.003 0.000 1.448 38 M CA 1.153 56.417 55.300 -0.059 0.000 0.993 38 M CB -0.973 31.563 32.600 -0.106 0.000 1.934 38 M HN 1.356 nan 8.290 nan 0.000 0.461 39 G N 2.838 111.645 108.800 0.012 0.000 2.155 39 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.257 39 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.257 39 G C 0.815 175.802 174.900 0.145 0.000 0.983 39 G CA 0.465 45.616 45.100 0.084 0.000 0.676 39 G HN 1.075 nan 8.290 nan 0.000 0.528 40 G N -1.077 107.775 108.800 0.086 0.000 2.920 40 G HA2 0.369 4.329 3.960 -0.000 0.000 0.208 40 G HA3 0.369 4.329 3.960 -0.000 0.000 0.208 40 G C 1.360 176.292 174.900 0.054 0.000 1.159 40 G CA 1.040 46.168 45.100 0.047 0.000 0.784 40 G HN 0.459 nan 8.290 nan 0.000 0.535 41 R N -0.574 119.988 120.500 0.104 0.000 2.471 41 R HA 0.320 4.660 4.340 -0.000 0.000 0.113 41 R C 2.194 178.613 176.300 0.197 0.000 1.392 41 R CA 0.172 56.385 56.100 0.189 0.000 1.211 41 R CB -1.250 29.227 30.300 0.295 0.000 1.102 41 R HN -0.005 nan 8.270 nan 0.000 0.430 42 T N 1.834 116.539 114.554 0.252 0.000 2.759 42 T HA -0.138 4.212 4.350 -0.000 0.000 0.269 42 T C 1.737 176.519 174.700 0.137 0.000 1.042 42 T CA 2.218 64.431 62.100 0.187 0.000 1.140 42 T CB -0.399 68.568 68.868 0.166 0.000 0.864 42 T HN 0.406 nan 8.240 nan 0.000 0.455 43 T N 1.699 116.326 114.554 0.123 0.000 2.699 43 T HA -0.133 4.217 4.350 -0.000 0.000 0.268 43 T C 2.312 177.054 174.700 0.072 0.000 1.036 43 T CA 1.462 63.615 62.100 0.089 0.000 1.147 43 T CB -0.473 68.441 68.868 0.076 0.000 0.862 43 T HN 0.306 nan 8.240 nan 0.000 0.446 44 S N 0.247 115.983 115.700 0.060 0.000 2.447 44 S HA 0.091 4.561 4.470 -0.000 0.000 0.233 44 S C 2.144 176.677 174.600 -0.113 0.000 1.006 44 S CA 0.792 58.965 58.200 -0.046 0.000 0.957 44 S CB -0.194 62.944 63.200 -0.103 0.000 0.773 44 S HN 0.581 nan 8.310 nan 0.000 0.507 45 A N 0.377 123.226 122.820 0.048 0.000 2.220 45 A HA 0.665 4.985 4.320 -0.000 0.000 0.211 45 A C 0.975 178.763 177.584 0.340 0.000 1.176 45 A CA 0.312 52.487 52.037 0.230 0.000 0.834 45 A CB -0.219 18.997 19.000 0.360 0.000 0.868 45 A HN 0.455 nan 8.150 nan 0.000 0.488 46 A N -0.593 122.328 122.820 0.169 0.000 2.386 46 A HA 0.554 4.874 4.320 -0.000 0.000 0.248 46 A C 1.450 179.120 177.584 0.142 0.000 1.082 46 A CA 0.301 52.424 52.037 0.143 0.000 0.789 46 A CB 0.231 19.276 19.000 0.074 0.000 1.025 46 A HN 1.017 nan 8.150 nan 0.000 0.490 47 A N 0.883 123.764 122.820 0.101 0.000 1.930 47 A HA 0.416 4.736 4.320 -0.000 0.000 0.215 47 A C 1.771 179.338 177.584 -0.028 0.000 1.176 47 A CA 1.541 53.610 52.037 0.052 0.000 0.632 47 A CB -0.688 18.244 19.000 -0.114 0.000 0.819 47 A HN 2.638 nan 8.150 nan 0.000 0.445 48 G N -2.101 106.671 108.800 -0.047 0.000 2.148 48 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.203 48 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.203 48 G C 0.113 174.980 174.900 -0.055 0.000 0.993 48 G CA 0.079 45.163 45.100 -0.026 0.000 0.661 48 G HN 0.343 nan 8.290 nan 0.000 0.518 49 M N 0.778 120.309 119.600 -0.116 0.000 2.219 49 M HA 0.376 4.856 4.480 -0.000 0.000 0.353 49 M C 0.994 177.213 176.300 -0.136 0.000 1.304 49 M CA 0.373 55.605 55.300 -0.113 0.000 1.115 49 M CB 0.627 33.126 32.600 -0.169 0.000 1.664 49 M HN 0.048 nan 8.290 nan 0.000 0.459 50 L N 3.118 124.245 121.223 -0.161 0.000 3.029 50 L HA 0.203 4.543 4.340 -0.000 0.000 0.231 50 L C 0.418 177.191 176.870 -0.161 0.000 1.327 50 L CA -0.392 54.320 54.840 -0.213 0.000 1.166 50 L CB -0.520 41.328 42.059 -0.352 0.000 1.532 50 L HN 0.708 nan 8.230 nan 0.000 0.473 51 S N -0.326 115.295 115.700 -0.132 0.000 2.399 51 S HA 0.422 4.892 4.470 -0.000 0.000 0.301 51 S C 0.977 175.502 174.600 -0.125 0.000 1.093 51 S CA -0.411 57.724 58.200 -0.108 0.000 1.077 51 S CB 1.673 64.797 63.200 -0.127 0.000 0.980 51 S HN 0.402 nan 8.310 nan 0.000 0.494 52 A N 3.247 125.943 122.820 -0.206 0.000 2.261 52 A HA 0.185 4.505 4.320 -0.000 0.000 0.208 52 A C 0.427 177.793 177.584 -0.363 0.000 1.223 52 A CA -0.024 51.794 52.037 -0.365 0.000 0.833 52 A CB -0.400 18.261 19.000 -0.566 0.000 0.830 52 A HN 0.934 nan 8.150 nan 0.000 0.483 53 H N -0.166 118.942 119.070 0.065 0.000 2.800 53 H HA 0.637 5.193 4.556 -0.000 0.000 0.322 53 H C -0.051 175.288 175.328 0.017 0.000 0.979 53 H CA -0.304 55.809 56.048 0.110 0.000 1.277 53 H CB 0.954 30.757 29.762 0.068 0.000 1.484 53 H HN 0.463 nan 8.280 nan 0.000 0.512 59 R N 2.381 122.834 120.500 -0.079 0.000 4.518 59 R HA 0.099 4.439 4.340 -0.000 0.000 0.243 59 R C -0.266 176.095 176.300 0.102 0.000 1.720 59 R CA -0.103 55.935 56.100 -0.103 0.000 1.526 59 R CB -0.380 29.811 30.300 -0.182 0.000 1.425 59 R HN 0.427 nan 8.270 nan 0.000 0.787 60 D N -0.235 120.276 120.400 0.186 0.000 2.496 60 D HA 0.148 4.788 4.640 -0.000 0.000 0.283 60 D C 1.146 177.636 176.300 0.316 0.000 1.214 60 D CA -0.597 53.530 54.000 0.212 0.000 1.089 60 D CB 0.151 41.058 40.800 0.179 0.000 1.141 60 D HN -0.041 nan 8.370 nan 0.000 0.580 61 A N -1.020 121.973 122.820 0.288 0.000 1.969 61 A HA -0.071 4.249 4.320 -0.000 0.000 0.218 61 A C 1.936 179.788 177.584 0.446 0.000 1.169 61 A CA 0.971 53.235 52.037 0.378 0.000 0.635 61 A CB -1.132 18.029 19.000 0.267 0.000 0.810 61 A HN 0.494 nan 8.150 nan 0.000 0.445 62 F N -0.716 119.374 119.950 0.233 0.000 2.234 62 F HA -0.078 4.449 4.527 -0.000 0.000 0.299 62 F C 1.760 177.749 175.800 0.315 0.000 1.087 62 F CA 1.370 59.551 58.000 0.302 0.000 1.340 62 F CB -0.337 38.811 39.000 0.246 0.000 1.031 62 F HN 0.311 nan 8.300 nan 0.000 0.500 63 F N 1.121 121.176 119.950 0.174 0.000 2.163 63 F HA -0.133 4.394 4.527 -0.000 0.000 0.297 63 F C 2.186 178.002 175.800 0.026 0.000 1.094 63 F CA 1.839 59.859 58.000 0.034 0.000 1.290 63 F CB -0.664 38.391 39.000 0.092 0.000 1.017 63 F HN -0.122 nan 8.300 nan 0.000 0.483 64 D N 0.123 120.633 120.400 0.183 0.000 2.123 64 D HA -0.234 4.406 4.640 -0.000 0.000 0.196 64 D C 2.140 178.464 176.300 0.038 0.000 0.992 64 D CA 1.362 55.473 54.000 0.185 0.000 0.833 64 D CB -0.819 40.300 40.800 0.532 0.000 0.954 64 D HN 0.330 nan 8.370 nan 0.000 0.455 65 F N 1.820 121.584 119.950 -0.309 0.000 2.134 65 F HA -0.147 4.380 4.527 -0.000 0.000 0.299 65 F C 2.281 177.747 175.800 -0.555 0.000 1.097 65 F CA 1.230 58.747 58.000 -0.805 0.000 1.264 65 F CB -0.404 38.181 39.000 -0.691 0.000 1.001 65 F HN -0.068 nan 8.300 nan 0.000 0.479 66 A N 0.211 122.713 122.820 -0.529 0.000 1.877 66 A HA -0.202 4.118 4.320 -0.000 0.000 0.216 66 A C 2.218 179.482 177.584 -0.533 0.000 1.186 66 A CA 1.936 53.620 52.037 -0.587 0.000 0.620 66 A CB -0.678 17.978 19.000 -0.573 0.000 0.822 66 A HN 0.349 nan 8.150 nan 0.000 0.443 67 M N -0.916 118.350 119.600 -0.556 0.000 2.108 67 M HA -0.149 4.331 4.480 -0.000 0.000 0.261 67 M C 2.074 178.231 176.300 -0.238 0.000 1.066 67 M CA 2.173 57.227 55.300 -0.409 0.000 1.107 67 M CB -1.745 30.611 32.600 -0.407 0.000 1.356 67 M HN 0.771 nan 8.290 nan 0.000 0.406 68 H N -0.161 118.721 119.070 -0.313 0.000 2.352 68 H HA -0.074 4.482 4.556 -0.000 0.000 0.299 68 H C 2.247 177.379 175.328 -0.326 0.000 1.097 68 H CA 2.311 58.211 56.048 -0.248 0.000 1.311 68 H CB -0.177 29.430 29.762 -0.259 0.000 1.377 68 H HN 0.268 nan 8.280 nan 0.000 0.504 69 S N -0.798 114.490 115.700 -0.686 0.000 2.402 69 S HA -0.182 4.288 4.470 -0.000 0.000 0.229 69 S C 2.135 176.567 174.600 -0.281 0.000 1.021 69 S CA 1.338 59.165 58.200 -0.621 0.000 0.974 69 S CB -0.276 62.554 63.200 -0.617 0.000 0.800 69 S HN 0.673 nan 8.310 nan 0.000 0.484 70 Q N 0.060 119.726 119.800 -0.223 0.000 2.124 70 Q HA -0.061 4.279 4.340 -0.000 0.000 0.202 70 Q C 2.219 178.184 176.000 -0.058 0.000 0.977 70 Q CA 1.183 56.929 55.803 -0.096 0.000 0.850 70 Q CB 0.015 28.656 28.738 -0.161 0.000 0.901 70 Q HN 0.472 nan 8.270 nan 0.000 0.429 71 R N -0.298 120.136 120.500 -0.110 0.000 2.115 71 R HA -0.028 4.312 4.340 -0.000 0.000 0.226 71 R C 2.274 178.531 176.300 -0.072 0.000 1.100 71 R CA 0.792 56.856 56.100 -0.060 0.000 0.980 71 R CB -0.092 30.197 30.300 -0.019 0.000 0.875 71 R HN 0.278 nan 8.270 nan 0.000 0.445 72 L N -0.657 120.458 121.223 -0.180 0.000 2.131 72 L HA -0.173 4.167 4.340 -0.000 0.000 0.210 72 L C 1.671 178.453 176.870 -0.147 0.000 1.092 72 L CA 1.204 55.925 54.840 -0.198 0.000 0.759 72 L CB -0.301 41.538 42.059 -0.366 0.000 0.903 72 L HN 0.224 nan 8.230 nan 0.000 0.435 73 Y N 0.191 120.416 120.300 -0.125 0.000 2.574 73 Y HA -0.187 4.363 4.550 -0.000 0.000 0.294 73 Y C 2.453 178.301 175.900 -0.087 0.000 1.142 73 Y CA 0.832 58.870 58.100 -0.103 0.000 1.314 73 Y CB -0.076 38.315 38.460 -0.116 0.000 0.991 73 Y HN 0.091 nan 8.280 nan 0.000 0.555 74 K N -0.717 119.716 120.400 0.055 0.000 2.026 74 K HA -0.129 4.191 4.320 -0.000 0.000 0.208 74 K C 2.202 178.807 176.600 0.008 0.000 1.048 74 K CA 1.369 57.670 56.287 0.023 0.000 0.929 74 K CB -0.445 32.059 32.500 0.007 0.000 0.713 74 K HN 0.333 nan 8.250 nan 0.000 0.439 75 G N 0.440 109.241 108.800 0.001 0.000 2.939 75 G HA2 -0.059 3.901 3.960 -0.000 0.000 0.210 75 G HA3 -0.059 3.901 3.960 -0.000 0.000 0.210 75 G C 1.267 176.152 174.900 -0.025 0.000 1.160 75 G CA -0.313 44.783 45.100 -0.006 0.000 0.770 75 G HN 0.082 nan 8.290 nan 0.000 0.543 76 L N 0.897 122.096 121.223 -0.040 0.000 2.043 76 L HA -0.110 4.230 4.340 -0.000 0.000 0.212 76 L C 2.901 179.690 176.870 -0.134 0.000 1.075 76 L CA 1.796 56.566 54.840 -0.118 0.000 0.752 76 L CB -0.580 41.357 42.059 -0.202 0.000 0.891 76 L HN 0.340 nan 8.230 nan 0.000 0.432 77 G N -0.721 108.037 108.800 -0.070 0.000 2.491 77 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.218 77 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.218 77 G C 1.365 176.244 174.900 -0.034 0.000 1.180 77 G CA 0.553 45.613 45.100 -0.067 0.000 0.774 77 G HN 0.347 nan 8.290 nan 0.000 0.562 78 E N 0.331 120.517 120.200 -0.022 0.000 2.072 78 E HA -0.083 4.267 4.350 -0.000 0.000 0.190 78 E C 2.260 178.877 176.600 0.030 0.000 0.982 78 E CA 0.879 57.293 56.400 0.023 0.000 0.803 78 E CB -0.429 29.274 29.700 0.005 0.000 0.755 78 E HN 0.710 nan 8.360 nan 0.000 0.453 79 E N 0.640 120.832 120.200 -0.014 0.000 2.118 79 E HA -0.161 4.189 4.350 -0.000 0.000 0.195 79 E C 2.083 178.645 176.600 -0.063 0.000 0.992 79 E CA 0.796 57.185 56.400 -0.019 0.000 0.804 79 E CB 0.047 29.740 29.700 -0.013 0.000 0.741 79 E HN 0.185 nan 8.360 nan 0.000 0.458 80 L N -0.555 120.583 121.223 -0.142 0.000 2.202 80 L HA -0.057 4.283 4.340 -0.000 0.000 0.205 80 L C 2.387 179.192 176.870 -0.108 0.000 1.083 80 L CA 0.482 55.190 54.840 -0.220 0.000 0.790 80 L CB -0.427 41.388 42.059 -0.406 0.000 0.942 80 L HN 0.211 nan 8.230 nan 0.000 0.452 81 Y N 1.404 121.619 120.300 -0.141 0.000 2.128 81 Y HA -0.292 4.258 4.550 -0.000 0.000 0.284 81 Y C 2.544 178.399 175.900 -0.075 0.000 1.154 81 Y CA 1.338 59.376 58.100 -0.103 0.000 1.149 81 Y CB -0.302 38.104 38.460 -0.091 0.000 0.976 81 Y HN 0.110 nan 8.280 nan 0.000 0.505 82 A N -0.141 122.645 122.820 -0.056 0.000 1.986 82 A HA -0.200 4.120 4.320 -0.000 0.000 0.220 82 A C 2.229 179.722 177.584 -0.151 0.000 1.171 82 A CA 2.138 54.117 52.037 -0.098 0.000 0.640 82 A CB -0.975 18.019 19.000 -0.009 0.000 0.811 82 A HN 0.580 nan 8.150 nan 0.000 0.451 83 L N -1.096 120.047 121.223 -0.132 0.000 2.408 83 L HA 0.024 4.364 4.340 -0.000 0.000 0.215 83 L C 2.398 179.188 176.870 -0.133 0.000 1.081 83 L CA 1.097 55.878 54.840 -0.098 0.000 0.840 83 L CB 0.209 42.253 42.059 -0.025 0.000 1.002 83 L HN 0.558 nan 8.230 nan 0.000 0.468 84 S N -2.249 113.336 115.700 -0.191 0.000 2.549 84 S HA 0.204 4.674 4.470 -0.000 0.000 0.225 84 S C 1.523 175.989 174.600 -0.223 0.000 1.039 84 S CA 0.456 58.555 58.200 -0.169 0.000 0.942 84 S CB 0.980 64.097 63.200 -0.139 0.000 0.881 84 S HN 0.342 nan 8.310 nan 0.000 0.503 85 G N 1.129 109.674 108.800 -0.424 0.000 2.175 85 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.265 85 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.265 85 G C 0.051 174.835 174.900 -0.194 0.000 0.979 85 G CA 0.419 45.187 45.100 -0.554 0.000 0.663 85 G HN 0.844 nan 8.290 nan 0.000 0.533 86 V N 0.746 120.628 119.914 -0.053 0.000 2.439 86 V HA 0.509 4.629 4.120 -0.000 0.000 0.282 86 V C 0.134 176.355 176.094 0.212 0.000 1.039 86 V CA -0.611 61.739 62.300 0.084 0.000 0.913 86 V CB 1.827 33.670 31.823 0.033 0.000 0.983 86 V HN 0.327 nan 8.190 nan 0.000 0.460 87 D N 3.344 123.815 120.400 0.117 0.000 2.249 87 D HA 0.253 4.893 4.640 -0.000 0.000 0.246 87 D C 1.091 177.363 176.300 -0.047 0.000 1.114 87 D CA -0.440 53.549 54.000 -0.017 0.000 0.854 87 D CB 1.230 41.934 40.800 -0.160 0.000 1.132 87 D HN 0.544 nan 8.370 nan 0.000 0.461 88 I N 0.452 121.004 120.570 -0.030 0.000 3.176 88 I HA 0.096 4.266 4.170 -0.000 0.000 0.275 88 I C 0.303 176.422 176.117 0.004 0.000 1.298 88 I CA -0.133 61.174 61.300 0.011 0.000 1.445 88 I CB -0.232 37.764 38.000 -0.007 0.000 1.075 88 I HN 0.325 nan 8.210 nan 0.000 0.482 89 R N 1.944 122.406 120.500 -0.063 0.000 3.152 89 R HA -0.182 4.158 4.340 -0.000 0.000 0.252 89 R C -0.111 176.156 176.300 -0.056 0.000 0.930 89 R CA 0.450 56.511 56.100 -0.065 0.000 0.642 89 R CB -1.914 28.360 30.300 -0.043 0.000 1.205 89 R HN 0.686 nan 8.270 nan 0.000 0.452 90 Q N 1.131 120.876 119.800 -0.092 0.000 2.332 90 Q HA 0.147 4.487 4.340 -0.000 0.000 0.263 90 Q C -0.493 175.418 176.000 -0.148 0.000 0.979 90 Q CA -0.025 55.703 55.803 -0.124 0.000 0.885 90 Q CB 0.674 29.343 28.738 -0.115 0.000 1.218 90 Q HN 0.429 nan 8.270 nan 0.000 0.405 91 H N 3.447 122.297 119.070 -0.366 0.000 2.658 91 H HA 0.328 4.884 4.556 -0.000 0.000 0.337 91 H C -0.953 174.173 175.328 -0.338 0.000 1.009 91 H CA -0.780 55.023 56.048 -0.408 0.000 1.231 91 H CB 0.830 30.149 29.762 -0.738 0.000 1.508 91 H HN 0.607 nan 8.280 nan 0.000 0.517 92 N N 3.656 122.262 118.700 -0.157 0.000 3.025 92 N HA 0.111 4.851 4.740 -0.000 0.000 0.315 92 N C 0.801 176.333 175.510 0.036 0.000 1.511 92 N CA 0.210 53.227 53.050 -0.055 0.000 1.097 92 N CB 1.379 39.809 38.487 -0.095 0.000 1.395 92 N HN 0.889 nan 8.380 nan 0.000 0.511 93 G N -0.564 108.389 108.800 0.255 0.000 2.744 93 G HA2 0.306 4.266 3.960 -0.000 0.000 0.211 93 G HA3 0.306 4.266 3.960 -0.000 0.000 0.211 93 G C 0.849 175.839 174.900 0.150 0.000 1.146 93 G CA 0.352 45.597 45.100 0.242 0.000 0.787 93 G HN 0.570 nan 8.290 nan 0.000 0.534 94 G N -0.511 108.337 108.800 0.080 0.000 2.877 94 G HA2 -0.084 3.876 3.960 -0.000 0.000 0.279 94 G HA3 -0.084 3.876 3.960 -0.000 0.000 0.279 94 G C -0.380 174.524 174.900 0.008 0.000 1.431 94 G CA 0.087 45.178 45.100 -0.015 0.000 0.883 94 G HN 0.832 nan 8.290 nan 0.000 0.547 95 M N -0.450 119.104 119.600 -0.076 0.000 2.386 95 M HA 0.734 5.214 4.480 -0.000 0.000 0.293 95 M C -1.399 174.901 176.300 0.001 0.000 1.120 95 M CA -0.857 54.426 55.300 -0.027 0.000 0.909 95 M CB 1.573 34.163 32.600 -0.018 0.000 1.661 95 M HN 0.492 nan 8.290 nan 0.000 0.452 96 F N 3.943 123.987 119.950 0.156 0.000 2.385 96 F HA 0.408 4.935 4.527 -0.000 0.000 0.360 96 F C 0.218 176.104 175.800 0.145 0.000 1.122 96 F CA -0.831 57.230 58.000 0.101 0.000 1.090 96 F CB 1.278 40.285 39.000 0.012 0.000 1.150 96 F HN 0.389 nan 8.300 nan 0.000 0.472 97 K N 6.692 127.310 120.400 0.364 0.000 2.231 97 K HA 0.310 4.630 4.320 -0.000 0.000 0.275 97 K C -0.430 176.362 176.600 0.320 0.000 1.105 97 K CA -0.315 56.182 56.287 0.351 0.000 0.931 97 K CB 0.691 33.351 32.500 0.266 0.000 1.296 97 K HN 0.568 nan 8.250 nan 0.000 0.446 98 L N 1.894 123.296 121.223 0.298 0.000 2.483 98 L HA 0.138 4.478 4.340 -0.000 0.000 0.276 98 L C 0.551 177.548 176.870 0.212 0.000 1.213 98 L CA -0.182 54.729 54.840 0.118 0.000 0.843 98 L CB 0.363 42.410 42.059 -0.020 0.000 1.107 98 L HN 0.523 nan 8.230 nan 0.000 0.487 99 A N 2.284 125.134 122.820 0.049 0.000 2.330 99 A HA 0.664 4.984 4.320 -0.000 0.000 0.327 99 A C -0.295 177.136 177.584 -0.256 0.000 1.155 99 A CA -0.395 51.707 52.037 0.108 0.000 0.803 99 A CB 0.565 19.740 19.000 0.293 0.000 1.208 99 A HN 0.699 nan 8.150 nan 0.000 0.477 100 F N 1.128 120.979 119.950 -0.165 0.000 2.728 100 F HA 0.196 4.723 4.527 -0.000 0.000 0.314 100 F C 1.151 176.532 175.800 -0.698 0.000 1.094 100 F CA 0.839 58.626 58.000 -0.355 0.000 1.217 100 F CB 0.791 39.570 39.000 -0.368 0.000 1.056 100 F HN 0.622 nan 8.300 nan 0.000 0.577 101 S N -1.783 113.603 115.700 -0.523 0.000 2.638 101 S HA 0.329 4.799 4.470 -0.000 0.000 0.274 101 S C 0.521 174.868 174.600 -0.423 0.000 1.157 101 S CA -0.645 57.176 58.200 -0.632 0.000 0.826 101 S CB 1.878 64.954 63.200 -0.207 0.000 1.139 101 S HN -0.064 nan 8.310 nan 0.000 0.474 102 E N 1.005 121.092 120.200 -0.188 0.000 2.085 102 E HA -0.173 4.177 4.350 -0.000 0.000 0.194 102 E C 1.382 177.985 176.600 0.005 0.000 0.994 102 E CA 2.195 58.614 56.400 0.032 0.000 0.801 102 E CB -0.516 29.238 29.700 0.090 0.000 0.743 102 E HN 0.693 nan 8.360 nan 0.000 0.453 103 E N 0.678 120.873 120.200 -0.010 0.000 2.085 103 E HA -0.176 4.174 4.350 -0.000 0.000 0.194 103 E C 1.783 178.393 176.600 0.017 0.000 0.994 103 E CA 1.522 57.925 56.400 0.004 0.000 0.801 103 E CB -0.313 29.392 29.700 0.008 0.000 0.743 103 E HN 0.377 nan 8.360 nan 0.000 0.453 104 D N -0.344 120.076 120.400 0.034 0.000 2.117 104 D HA -0.107 4.533 4.640 -0.000 0.000 0.197 104 D C 1.972 178.317 176.300 0.074 0.000 0.987 104 D CA 0.814 54.869 54.000 0.091 0.000 0.829 104 D CB -0.242 40.656 40.800 0.163 0.000 0.961 104 D HN 0.054 nan 8.370 nan 0.000 0.460 105 V N 1.314 121.249 119.914 0.036 0.000 2.295 105 V HA -0.226 3.894 4.120 -0.000 0.000 0.246 105 V C 2.667 178.659 176.094 -0.171 0.000 1.049 105 V CA 1.141 63.386 62.300 -0.091 0.000 1.024 105 V CB -0.573 31.212 31.823 -0.064 0.000 0.648 105 V HN 0.200 nan 8.190 nan 0.000 0.447 106 L N -0.490 120.680 121.223 -0.089 0.000 1.990 106 L HA -0.244 4.096 4.340 -0.000 0.000 0.213 106 L C 2.848 179.681 176.870 -0.061 0.000 1.072 106 L CA 1.691 56.483 54.840 -0.080 0.000 0.755 106 L CB -0.958 41.077 42.059 -0.039 0.000 0.889 106 L HN 0.335 nan 8.230 nan 0.000 0.432 107 Q N 0.245 120.033 119.800 -0.020 0.000 2.014 107 Q HA -0.212 4.128 4.340 -0.000 0.000 0.207 107 Q C 2.380 178.387 176.000 0.011 0.000 0.993 107 Q CA 1.720 57.527 55.803 0.008 0.000 0.850 107 Q CB -0.568 28.194 28.738 0.039 0.000 0.916 107 Q HN 0.539 nan 8.270 nan 0.000 0.417 108 L N 0.197 121.437 121.223 0.028 0.000 2.201 108 L HA -0.129 4.211 4.340 -0.000 0.000 0.212 108 L C 2.447 179.330 176.870 0.022 0.000 1.105 108 L CA 0.859 55.745 54.840 0.076 0.000 0.775 108 L CB -0.231 41.953 42.059 0.208 0.000 0.913 108 L HN 0.133 nan 8.230 nan 0.000 0.440 109 R N -0.636 119.799 120.500 -0.108 0.000 2.275 109 R HA -0.053 4.287 4.340 -0.000 0.000 0.199 109 R C 2.050 178.312 176.300 -0.064 0.000 0.989 109 R CA 0.225 56.240 56.100 -0.142 0.000 1.016 109 R CB -0.075 30.035 30.300 -0.318 0.000 0.918 109 R HN 0.453 nan 8.270 nan 0.000 0.473 110 Q N 0.331 120.105 119.800 -0.044 0.000 2.197 110 Q HA -0.135 4.205 4.340 -0.000 0.000 0.207 110 Q C 1.493 177.485 176.000 -0.013 0.000 0.984 110 Q CA 1.406 57.194 55.803 -0.025 0.000 0.869 110 Q CB 0.032 28.760 28.738 -0.017 0.000 0.906 110 Q HN 0.426 nan 8.270 nan 0.000 0.426 111 M N -0.363 119.237 119.600 -0.000 0.000 2.431 111 M HA 0.048 4.528 4.480 -0.000 0.000 0.237 111 M C 0.532 176.844 176.300 0.021 0.000 1.130 111 M CA -0.009 55.291 55.300 0.001 0.000 1.002 111 M CB 0.391 32.984 32.600 -0.012 0.000 1.524 111 M HN -0.135 nan 8.290 nan 0.000 0.482 112 D N 2.267 122.689 120.400 0.037 0.000 2.178 112 D HA -0.157 4.483 4.640 -0.000 0.000 0.202 112 D C 1.256 177.592 176.300 0.060 0.000 0.974 112 D CA 1.588 55.631 54.000 0.072 0.000 0.841 112 D CB -0.117 40.725 40.800 0.070 0.000 0.953 112 D HN 0.602 nan 8.370 nan 0.000 0.478 113 D N -0.422 120.000 120.400 0.037 0.000 2.350 113 D HA -0.098 4.542 4.640 -0.000 0.000 0.216 113 D C 0.790 177.118 176.300 0.047 0.000 0.968 113 D CA 0.232 54.254 54.000 0.037 0.000 0.894 113 D CB -0.231 40.583 40.800 0.023 0.000 0.909 113 D HN 0.157 nan 8.370 nan 0.000 0.520 114 L N 0.697 121.949 121.223 0.048 0.000 2.439 114 L HA 0.065 4.405 4.340 -0.000 0.000 0.269 114 L C 1.375 178.290 176.870 0.074 0.000 1.179 114 L CA -0.179 54.705 54.840 0.073 0.000 0.828 114 L CB 0.893 43.004 42.059 0.086 0.000 1.106 114 L HN -0.075 nan 8.230 nan 0.000 0.467 115 D N -0.051 120.403 120.400 0.090 0.000 2.144 115 D HA -0.166 4.474 4.640 -0.000 0.000 0.200 115 D C 1.802 178.137 176.300 0.060 0.000 0.978 115 D CA 1.536 55.581 54.000 0.076 0.000 0.833 115 D CB 0.324 41.172 40.800 0.079 0.000 0.961 115 D HN 0.548 nan 8.370 nan 0.000 0.470 116 S N -0.811 114.925 115.700 0.061 0.000 2.603 116 S HA 0.135 4.605 4.470 -0.000 0.000 0.220 116 S C 0.610 175.173 174.600 -0.062 0.000 0.967 116 S CA -0.389 57.817 58.200 0.011 0.000 0.920 116 S CB 0.035 63.271 63.200 0.061 0.000 0.773 116 S HN 0.040 nan 8.310 nan 0.000 0.529 117 V N 0.719 120.616 119.914 -0.030 0.000 2.732 117 V HA 0.733 4.853 4.120 -0.000 0.000 0.310 117 V C 0.112 176.264 176.094 0.096 0.000 1.053 117 V CA -0.615 61.669 62.300 -0.027 0.000 0.957 117 V CB 1.740 33.526 31.823 -0.062 0.000 1.018 117 V HN 0.299 nan 8.190 nan 0.000 0.452 118 S N 1.303 117.120 115.700 0.194 0.000 2.697 118 S HA 0.647 5.117 4.470 -0.000 0.000 0.289 118 S C -2.015 172.864 174.600 0.464 0.000 1.149 118 S CA -0.592 57.806 58.200 0.330 0.000 0.850 118 S CB 1.954 65.427 63.200 0.456 0.000 1.151 118 S HN 0.811 nan 8.310 nan 0.000 0.491 119 W N 2.758 124.224 121.300 0.277 0.000 2.538 119 W HA 0.533 5.193 4.660 -0.000 0.000 0.322 119 W C -2.379 174.345 176.519 0.342 0.000 1.028 119 W CA -0.466 57.044 57.345 0.275 0.000 1.228 119 W CB 0.970 30.520 29.460 0.150 0.000 1.356 119 W HN 0.613 nan 8.180 nan 0.000 0.452 120 Y N 3.193 123.035 120.300 -0.765 0.000 2.342 120 Y HA 0.212 4.762 4.550 -0.000 0.000 0.334 120 Y C 1.092 176.252 175.900 -1.233 0.000 1.067 120 Y CA -0.566 57.094 58.100 -0.732 0.000 1.128 120 Y CB 1.794 39.972 38.460 -0.469 0.000 1.200 120 Y HN 0.339 nan 8.280 nan 0.000 0.464 121 S N 2.161 117.540 115.700 -0.534 0.000 2.614 121 S HA 0.163 4.633 4.470 -0.000 0.000 0.265 121 S C 1.421 175.847 174.600 -0.290 0.000 1.303 121 S CA -0.656 57.361 58.200 -0.305 0.000 1.000 121 S CB 1.034 64.177 63.200 -0.095 0.000 0.935 121 S HN 0.831 nan 8.310 nan 0.000 0.551 122 K N 0.836 121.123 120.400 -0.188 0.000 2.107 122 K HA -0.232 4.088 4.320 -0.000 0.000 0.211 122 K C 1.733 178.222 176.600 -0.185 0.000 1.049 122 K CA 2.132 58.306 56.287 -0.187 0.000 0.927 122 K CB -0.276 32.133 32.500 -0.151 0.000 0.714 122 K HN 0.768 nan 8.250 nan 0.000 0.452 123 E N 0.476 120.585 120.200 -0.152 0.000 2.072 123 E HA -0.174 4.176 4.350 -0.000 0.000 0.190 123 E C 1.851 178.371 176.600 -0.133 0.000 0.982 123 E CA 1.275 57.597 56.400 -0.130 0.000 0.803 123 E CB -0.247 29.390 29.700 -0.105 0.000 0.755 123 E HN 0.536 nan 8.360 nan 0.000 0.453 124 E N 0.938 121.047 120.200 -0.152 0.000 2.208 124 E HA -0.064 4.286 4.350 -0.000 0.000 0.193 124 E C 2.224 178.823 176.600 -0.002 0.000 0.988 124 E CA 0.691 57.014 56.400 -0.127 0.000 0.828 124 E CB 0.073 29.595 29.700 -0.297 0.000 0.763 124 E HN 0.004 nan 8.360 nan 0.000 0.478 125 V N 1.276 121.097 119.914 -0.154 0.000 2.358 125 V HA -0.231 3.889 4.120 -0.000 0.000 0.246 125 V C 2.188 178.120 176.094 -0.270 0.000 1.047 125 V CA 1.407 63.442 62.300 -0.442 0.000 1.035 125 V CB -0.355 31.041 31.823 -0.712 0.000 0.658 125 V HN 0.272 nan 8.190 nan 0.000 0.452 126 L N -0.418 120.690 121.223 -0.193 0.000 2.275 126 L HA -0.132 4.208 4.340 -0.000 0.000 0.215 126 L C 2.462 179.277 176.870 -0.092 0.000 1.119 126 L CA 1.175 55.932 54.840 -0.139 0.000 0.790 126 L CB -0.483 41.495 42.059 -0.135 0.000 0.919 126 L HN 0.400 nan 8.230 nan 0.000 0.443 127 E N -0.166 119.995 120.200 -0.066 0.000 2.047 127 E HA -0.171 4.179 4.350 -0.000 0.000 0.191 127 E C 2.119 178.721 176.600 0.003 0.000 0.987 127 E CA 0.830 57.209 56.400 -0.034 0.000 0.799 127 E CB 0.173 29.857 29.700 -0.027 0.000 0.752 127 E HN 0.253 nan 8.360 nan 0.000 0.449 128 K N 0.395 120.820 120.400 0.042 0.000 2.116 128 K HA 0.013 4.333 4.320 -0.000 0.000 0.203 128 K C 0.268 176.931 176.600 0.105 0.000 1.052 128 K CA 0.817 57.157 56.287 0.088 0.000 0.952 128 K CB 0.331 32.925 32.500 0.157 0.000 0.729 128 K HN 0.043 nan 8.250 nan 0.000 0.446 129 E N 0.432 120.690 120.200 0.096 0.000 2.331 129 E HA 0.177 4.527 4.350 -0.000 0.000 0.243 129 E C -2.265 174.350 176.600 0.025 0.000 0.925 129 E CA -1.857 54.609 56.400 0.110 0.000 0.760 129 E CB 1.678 31.489 29.700 0.184 0.000 1.254 129 E HN -0.100 nan 8.360 nan 0.000 0.419 130 P HA -0.106 nan 4.420 nan 0.000 0.220 130 P C 0.623 177.735 177.300 -0.313 0.000 1.148 130 P CA 1.141 64.107 63.100 -0.222 0.000 0.803 130 P CB 0.082 31.560 31.700 -0.370 0.000 0.782 131 Y N -1.100 119.210 120.300 0.017 0.000 2.457 131 Y HA 0.376 4.926 4.550 -0.000 0.000 0.263 131 Y C 1.436 177.351 175.900 0.026 0.000 1.164 131 Y CA -0.561 57.553 58.100 0.023 0.000 1.274 131 Y CB -0.681 37.799 38.460 0.035 0.000 1.097 131 Y HN -0.164 nan 8.280 nan 0.000 0.523 132 A N 0.532 123.421 122.820 0.116 0.000 2.555 132 A HA 0.117 4.437 4.320 -0.000 0.000 0.233 132 A C 0.849 178.459 177.584 0.045 0.000 1.060 132 A CA 0.134 52.211 52.037 0.067 0.000 0.759 132 A CB -0.046 18.944 19.000 -0.017 0.000 0.995 132 A HN 0.256 nan 8.150 nan 0.000 0.506 133 S N 1.058 116.806 115.700 0.080 0.000 2.558 133 S HA 0.232 4.702 4.470 -0.000 0.000 0.291 133 S C 1.602 176.228 174.600 0.044 0.000 1.306 133 S CA 0.193 58.459 58.200 0.110 0.000 1.056 133 S CB 0.390 63.748 63.200 0.264 0.000 0.836 133 S HN 1.288 nan 8.310 nan 0.000 0.504 134 G N 2.649 111.482 108.800 0.055 0.000 2.443 134 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.219 134 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.219 134 G C 0.775 175.705 174.900 0.051 0.000 1.131 134 G CA 0.500 45.614 45.100 0.024 0.000 0.775 134 G HN 0.795 nan 8.290 nan 0.000 0.547 135 D N 0.726 121.210 120.400 0.140 0.000 2.363 135 D HA 0.026 4.666 4.640 -0.000 0.000 0.226 135 D C 1.562 177.973 176.300 0.186 0.000 1.020 135 D CA -0.116 54.029 54.000 0.241 0.000 0.892 135 D CB -0.170 40.850 40.800 0.367 0.000 0.900 135 D HN 0.580 nan 8.370 nan 0.000 0.531 136 I N -3.007 117.510 120.570 -0.089 0.000 2.938 136 I HA 0.057 4.227 4.170 -0.000 0.000 0.285 136 I C 0.327 176.548 176.117 0.175 0.000 1.182 136 I CA -0.172 60.962 61.300 -0.277 0.000 1.388 136 I CB 0.407 38.175 38.000 -0.387 0.000 1.390 136 I HN -0.334 nan 8.210 nan 0.000 0.600 137 F N 2.299 122.130 119.950 -0.198 0.000 2.682 137 F HA 0.529 5.056 4.527 -0.000 0.000 0.308 137 F C 1.041 176.870 175.800 0.048 0.000 1.093 137 F CA 0.002 57.995 58.000 -0.010 0.000 1.244 137 F CB 0.204 39.254 39.000 0.083 0.000 1.052 137 F HN 0.990 nan 8.300 nan 0.000 0.573 138 G N 0.262 109.059 108.800 -0.004 0.000 2.343 138 G HA2 0.468 4.428 3.960 -0.000 0.000 0.562 138 G HA3 0.468 4.428 3.960 -0.000 0.000 0.562 138 G C -1.670 172.978 174.900 -0.419 0.000 1.269 138 G CA -0.413 44.460 45.100 -0.379 0.000 1.011 138 G HN 0.601 nan 8.290 nan 0.000 0.498 139 A N -1.165 121.201 122.820 -0.757 0.000 2.606 139 A HA 0.881 5.201 4.320 -0.000 0.000 0.293 139 A C -0.203 177.334 177.584 -0.078 0.000 1.082 139 A CA 0.469 52.351 52.037 -0.258 0.000 0.685 139 A CB 1.323 20.175 19.000 -0.247 0.000 1.284 139 A HN 1.970 nan 8.150 nan 0.000 0.408 140 S N 1.148 117.024 115.700 0.293 0.000 2.416 140 S HA 0.475 4.945 4.470 -0.000 0.000 0.287 140 S C -0.526 174.262 174.600 0.314 0.000 1.139 140 S CA -0.157 58.253 58.200 0.349 0.000 1.058 140 S CB -0.053 63.330 63.200 0.303 0.000 0.967 140 S HN 0.618 nan 8.310 nan 0.000 0.495 141 F N 4.355 124.358 119.950 0.089 0.000 2.412 141 F HA 0.518 5.045 4.527 -0.000 0.000 0.348 141 F C -0.296 175.455 175.800 -0.081 0.000 1.102 141 F CA -1.459 56.476 58.000 -0.109 0.000 1.196 141 F CB 0.256 39.037 39.000 -0.364 0.000 1.144 141 F HN 0.443 nan 8.300 nan 0.000 0.541 142 I N 7.044 127.199 120.570 -0.692 0.000 2.583 142 I HA 0.144 4.314 4.170 -0.000 0.000 0.276 142 I C 0.637 176.247 176.117 -0.845 0.000 1.089 142 I CA -0.270 60.662 61.300 -0.615 0.000 1.103 142 I CB 1.464 39.291 38.000 -0.289 0.000 1.209 142 I HN 0.629 nan 8.210 nan 0.000 0.484 143 Q N 1.541 120.683 119.800 -1.095 0.000 2.197 143 Q HA -0.221 4.119 4.340 -0.000 0.000 0.207 143 Q C 0.628 176.438 176.000 -0.318 0.000 0.984 143 Q CA 1.755 57.118 55.803 -0.735 0.000 0.869 143 Q CB 0.103 28.590 28.738 -0.418 0.000 0.906 143 Q HN 0.657 nan 8.270 nan 0.000 0.426 144 D N -0.155 120.100 120.400 -0.241 0.000 2.327 144 D HA -0.012 4.628 4.640 -0.000 0.000 0.205 144 D C -0.472 175.766 176.300 -0.104 0.000 0.989 144 D CA 0.311 54.236 54.000 -0.126 0.000 0.873 144 D CB 0.231 40.987 40.800 -0.073 0.000 0.955 144 D HN 0.042 nan 8.370 nan 0.000 0.515 145 D N 0.941 121.279 120.400 -0.104 0.000 2.367 145 D HA 0.081 4.721 4.640 -0.000 0.000 0.255 145 D C 0.300 176.558 176.300 -0.071 0.000 1.300 145 D CA 0.033 53.987 54.000 -0.077 0.000 0.959 145 D CB 0.465 41.235 40.800 -0.049 0.000 1.064 145 D HN -0.012 nan 8.370 nan 0.000 0.509 146 V N 0.684 120.550 119.914 -0.080 0.000 3.240 146 V HA 0.836 4.956 4.120 -0.000 0.000 0.306 146 V C -0.473 175.597 176.094 -0.041 0.000 1.227 146 V CA -0.836 61.429 62.300 -0.057 0.000 1.047 146 V CB 1.997 33.760 31.823 -0.101 0.000 1.203 146 V HN 0.611 nan 8.190 nan 0.000 0.471 147 H N -0.798 118.205 119.070 -0.112 0.000 2.980 147 H HA 0.898 5.454 4.556 -0.000 0.000 0.367 147 H C -0.902 174.360 175.328 -0.110 0.000 1.206 147 H CA -0.439 55.524 56.048 -0.141 0.000 1.126 147 H CB 1.625 31.308 29.762 -0.132 0.000 1.838 147 H HN 0.969 nan 8.280 nan 0.000 0.552 148 V N -1.321 118.592 119.914 -0.002 0.000 3.126 148 V HA 0.541 4.661 4.120 -0.000 0.000 0.314 148 V C -0.378 175.778 176.094 0.103 0.000 1.138 148 V CA -1.210 61.083 62.300 -0.011 0.000 1.034 148 V CB 2.064 33.830 31.823 -0.095 0.000 1.075 148 V HN 0.926 nan 8.190 nan 0.000 0.442 149 E N 2.055 122.333 120.200 0.131 0.000 2.089 149 E HA 0.300 4.650 4.350 -0.000 0.000 0.284 149 E C -2.066 174.631 176.600 0.161 0.000 1.023 149 E CA -1.608 54.907 56.400 0.191 0.000 0.819 149 E CB 1.850 31.751 29.700 0.334 0.000 1.076 149 E HN 0.551 nan 8.360 nan 0.000 0.396 150 P HA -0.206 nan 4.420 nan 0.000 0.215 150 P C 1.127 178.451 177.300 0.040 0.000 1.153 150 P CA 0.979 64.118 63.100 0.066 0.000 0.853 150 P CB 0.029 31.759 31.700 0.050 0.000 0.788 151 Y N -0.382 119.821 120.300 -0.161 0.000 2.128 151 Y HA -0.206 4.344 4.550 -0.000 0.000 0.284 151 Y C 1.987 177.692 175.900 -0.326 0.000 1.154 151 Y CA 1.621 59.524 58.100 -0.327 0.000 1.149 151 Y CB -1.104 37.000 38.460 -0.592 0.000 0.976 151 Y HN -0.159 nan 8.280 nan 0.000 0.505 152 F N -1.503 118.421 119.950 -0.043 0.000 2.293 152 F HA -0.134 4.393 4.527 -0.000 0.000 0.297 152 F C 2.280 177.993 175.800 -0.146 0.000 1.089 152 F CA 0.909 58.830 58.000 -0.132 0.000 1.377 152 F CB -0.565 38.430 39.000 -0.009 0.000 1.051 152 F HN -0.145 nan 8.300 nan 0.000 0.511 153 V N -0.776 119.172 119.914 0.056 0.000 2.287 153 V HA -0.367 3.753 4.120 -0.000 0.000 0.248 153 V C 2.545 178.611 176.094 -0.046 0.000 1.053 153 V CA 1.843 64.134 62.300 -0.016 0.000 1.027 153 V CB -0.945 30.923 31.823 0.076 0.000 0.646 153 V HN 0.662 nan 8.190 nan 0.000 0.447 154 C N 0.585 119.852 119.300 -0.056 0.000 2.413 154 C HA -0.158 4.302 4.460 -0.000 0.000 0.276 154 C C 2.915 177.819 174.990 -0.144 0.000 1.236 154 C CA 1.207 60.184 59.018 -0.069 0.000 1.735 154 C CB -0.996 26.658 27.740 -0.143 0.000 2.031 154 C HN 0.476 nan 8.230 nan 0.000 0.474 155 K N 1.178 121.401 120.400 -0.295 0.000 2.097 155 K HA 0.000 4.320 4.320 -0.000 0.000 0.205 155 K C 2.307 178.826 176.600 -0.134 0.000 1.050 155 K CA 1.620 57.751 56.287 -0.261 0.000 0.938 155 K CB -1.084 31.212 32.500 -0.338 0.000 0.718 155 K HN 0.632 nan 8.250 nan 0.000 0.442 156 A N 0.508 123.254 122.820 -0.124 0.000 1.858 156 A HA -0.167 4.153 4.320 -0.000 0.000 0.216 156 A C 2.179 179.638 177.584 -0.209 0.000 1.190 156 A CA 1.249 53.188 52.037 -0.165 0.000 0.617 156 A CB -0.937 17.937 19.000 -0.210 0.000 0.827 156 A HN 0.302 nan 8.150 nan 0.000 0.443 157 Y N -1.058 119.086 120.300 -0.260 0.000 2.081 157 Y HA -0.245 4.305 4.550 -0.000 0.000 0.280 157 Y C 2.761 178.550 175.900 -0.185 0.000 1.163 157 Y CA 1.504 59.400 58.100 -0.340 0.000 1.135 157 Y CB -0.270 38.022 38.460 -0.280 0.000 0.970 157 Y HN 0.206 nan 8.280 nan 0.000 0.498 158 V N 0.188 120.118 119.914 0.025 0.000 2.295 158 V HA -0.307 3.813 4.120 -0.000 0.000 0.246 158 V C 2.252 178.320 176.094 -0.044 0.000 1.049 158 V CA 2.352 64.634 62.300 -0.029 0.000 1.024 158 V CB -0.303 31.471 31.823 -0.081 0.000 0.648 158 V HN 0.323 nan 8.190 nan 0.000 0.447 159 K N 0.650 121.014 120.400 -0.061 0.000 2.057 159 K HA -0.037 4.283 4.320 -0.000 0.000 0.207 159 K C 2.049 178.625 176.600 -0.039 0.000 1.049 159 K CA 1.902 58.150 56.287 -0.064 0.000 0.931 159 K CB -0.773 31.682 32.500 -0.075 0.000 0.714 159 K HN 0.530 nan 8.250 nan 0.000 0.440 160 A N 0.545 123.352 122.820 -0.023 0.000 1.902 160 A HA -0.062 4.258 4.320 -0.000 0.000 0.217 160 A C 2.370 180.040 177.584 0.145 0.000 1.181 160 A CA 1.960 54.029 52.037 0.055 0.000 0.623 160 A CB -1.088 17.929 19.000 0.029 0.000 0.818 160 A HN 0.426 nan 8.150 nan 0.000 0.443 161 A N -0.287 122.637 122.820 0.173 0.000 1.940 161 A HA -0.198 4.122 4.320 -0.000 0.000 0.219 161 A C 2.126 179.701 177.584 -0.015 0.000 1.176 161 A CA 1.903 53.989 52.037 0.081 0.000 0.631 161 A CB -0.434 18.596 19.000 0.050 0.000 0.814 161 A HN 0.546 nan 8.150 nan 0.000 0.446 162 K N -1.073 119.306 120.400 -0.036 0.000 2.026 162 K HA -0.109 4.211 4.320 -0.000 0.000 0.208 162 K C 2.053 178.623 176.600 -0.049 0.000 1.048 162 K CA 1.557 57.804 56.287 -0.067 0.000 0.929 162 K CB -0.272 32.179 32.500 -0.083 0.000 0.713 162 K HN 0.400 nan 8.250 nan 0.000 0.439 163 M N 0.588 120.168 119.600 -0.035 0.000 2.213 163 M HA -0.109 4.371 4.480 -0.000 0.000 0.263 163 M C 1.925 178.208 176.300 -0.028 0.000 1.062 163 M CA 1.418 56.700 55.300 -0.031 0.000 1.105 163 M CB -0.697 31.885 32.600 -0.030 0.000 1.385 163 M HN 0.135 nan 8.290 nan 0.000 0.417 164 L N -0.759 120.447 121.223 -0.029 0.000 2.599 164 L HA 0.126 4.466 4.340 -0.000 0.000 0.230 164 L C 1.343 178.187 176.870 -0.043 0.000 1.141 164 L CA 0.467 55.278 54.840 -0.048 0.000 0.877 164 L CB -0.379 41.623 42.059 -0.094 0.000 1.009 164 L HN 0.600 nan 8.230 nan 0.000 0.447 165 G N -0.532 108.246 108.800 -0.035 0.000 2.192 165 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.193 165 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.193 165 G C 0.375 175.263 174.900 -0.019 0.000 0.999 165 G CA -0.180 44.909 45.100 -0.020 0.000 0.659 165 G HN 0.406 nan 8.290 nan 0.000 0.503 166 A N 0.113 122.903 122.820 -0.050 0.000 2.445 166 A HA 0.613 4.933 4.320 -0.000 0.000 0.242 166 A C 0.272 177.776 177.584 -0.134 0.000 1.075 166 A CA 0.464 52.453 52.037 -0.080 0.000 0.777 166 A CB 0.300 19.239 19.000 -0.102 0.000 1.013 166 A HN 0.435 nan 8.150 nan 0.000 0.493 167 E N 1.096 121.180 120.200 -0.192 0.000 2.133 167 E HA 0.402 4.752 4.350 -0.000 0.000 0.274 167 E C -1.020 175.176 176.600 -0.672 0.000 0.930 167 E CA -0.503 55.680 56.400 -0.362 0.000 0.770 167 E CB 1.330 30.940 29.700 -0.149 0.000 1.104 167 E HN 0.454 nan 8.360 nan 0.000 0.403 168 I N 3.867 123.977 120.570 -0.766 0.000 2.339 168 I HA 0.274 4.444 4.170 -0.000 0.000 0.290 168 I C -0.589 175.000 176.117 -0.881 0.000 0.994 168 I CA -0.669 60.236 61.300 -0.657 0.000 1.191 168 I CB 0.162 37.944 38.000 -0.363 0.000 1.343 168 I HN 0.484 nan 8.210 nan 0.000 0.458 169 F N 4.479 124.230 119.950 -0.331 0.000 2.307 169 F HA 0.384 4.911 4.527 -0.000 0.000 0.369 169 F C 1.041 176.777 175.800 -0.107 0.000 1.076 169 F CA -0.662 57.225 58.000 -0.188 0.000 1.149 169 F CB 0.644 39.532 39.000 -0.188 0.000 1.410 169 F HN 0.434 nan 8.300 nan 0.000 0.481 170 E N 1.890 122.074 120.200 -0.027 0.000 2.410 170 E HA 0.046 4.396 4.350 -0.000 0.000 0.255 170 E C 0.248 176.788 176.600 -0.101 0.000 1.194 170 E CA -0.215 56.057 56.400 -0.214 0.000 0.955 170 E CB 0.219 29.640 29.700 -0.465 0.000 0.988 170 E HN 0.560 nan 8.360 nan 0.000 0.461 171 H N -1.313 117.801 119.070 0.074 0.000 2.845 171 H HA -0.143 4.413 4.556 -0.000 0.000 0.296 171 H C -0.569 174.816 175.328 0.094 0.000 1.116 171 H CA 1.183 57.271 56.048 0.066 0.000 1.162 171 H CB -2.249 27.546 29.762 0.056 0.000 1.338 171 H HN 0.256 nan 8.280 nan 0.000 0.370 172 T N 3.011 117.679 114.554 0.190 0.000 3.154 172 T HA 0.282 4.632 4.350 -0.000 0.000 0.381 172 T C -2.303 172.494 174.700 0.162 0.000 1.368 172 T CA -1.121 61.105 62.100 0.210 0.000 1.155 172 T CB 2.345 71.433 68.868 0.368 0.000 1.120 172 T HN 0.084 nan 8.240 nan 0.000 0.570 173 P HA 0.267 nan 4.420 nan 0.000 0.275 173 P C -0.379 176.949 177.300 0.046 0.000 1.227 173 P CA -0.405 62.736 63.100 0.068 0.000 0.781 173 P CB 0.898 32.617 31.700 0.032 0.000 0.906 174 V N 4.938 124.907 119.914 0.090 0.000 2.406 174 V HA 0.101 4.221 4.120 -0.000 0.000 0.272 174 V C 1.683 177.904 176.094 0.212 0.000 1.043 174 V CA -0.014 62.332 62.300 0.076 0.000 0.915 174 V CB 0.607 32.440 31.823 0.016 0.000 0.988 174 V HN 0.452 nan 8.190 nan 0.000 0.466 175 L N 3.883 125.181 121.223 0.124 0.000 2.477 175 L HA 0.357 4.697 4.340 -0.000 0.000 0.220 175 L C 0.764 177.752 176.870 0.196 0.000 1.106 175 L CA 0.503 55.405 54.840 0.104 0.000 0.851 175 L CB -0.008 42.081 42.059 0.051 0.000 0.994 175 L HN 0.686 nan 8.230 nan 0.000 0.462 176 H N -0.659 118.492 119.070 0.135 0.000 3.139 176 H HA 0.282 4.838 4.556 -0.000 0.000 0.325 176 H C -1.897 173.458 175.328 0.045 0.000 1.146 176 H CA -0.418 55.688 56.048 0.098 0.000 1.351 176 H CB 2.298 32.054 29.762 -0.011 0.000 2.005 176 H HN -0.309 nan 8.280 nan 0.000 0.517 177 V N 3.942 123.602 119.914 -0.424 0.000 2.384 177 V HA 0.245 4.365 4.120 -0.000 0.000 0.287 177 V C -0.098 175.626 176.094 -0.617 0.000 1.020 177 V CA -0.487 61.567 62.300 -0.411 0.000 0.850 177 V CB 1.595 33.258 31.823 -0.266 0.000 0.987 177 V HN 0.631 nan 8.190 nan 0.000 0.436 178 E N 4.090 123.926 120.200 -0.606 0.000 2.266 178 E HA 0.588 4.938 4.350 -0.000 0.000 0.268 178 E C -0.820 175.499 176.600 -0.470 0.000 0.879 178 E CA -0.760 55.309 56.400 -0.553 0.000 0.762 178 E CB 1.677 30.946 29.700 -0.720 0.000 1.199 178 E HN 0.541 nan 8.360 nan 0.000 0.422 179 R N 3.149 123.531 120.500 -0.198 0.000 2.239 179 R HA 0.427 4.767 4.340 -0.000 0.000 0.332 179 R C -1.151 175.184 176.300 0.058 0.000 0.988 179 R CA -0.651 55.418 56.100 -0.052 0.000 0.859 179 R CB 0.929 31.200 30.300 -0.050 0.000 1.148 179 R HN 0.350 nan 8.270 nan 0.000 0.482 180 D N 2.525 123.045 120.400 0.200 0.000 2.425 180 D HA 0.374 5.014 4.640 -0.000 0.000 0.240 180 D C 0.952 177.377 176.300 0.208 0.000 1.080 180 D CA 0.323 54.468 54.000 0.242 0.000 0.836 180 D CB 1.852 42.885 40.800 0.388 0.000 1.125 180 D HN 0.628 nan 8.370 nan 0.000 0.525 181 G N 3.389 112.264 108.800 0.125 0.000 2.531 181 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.274 181 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.274 181 G C 0.707 175.650 174.900 0.071 0.000 1.159 181 G CA 0.076 45.228 45.100 0.087 0.000 0.969 181 G HN 0.477 nan 8.290 nan 0.000 0.554 182 E N 1.271 121.503 120.200 0.054 0.000 2.479 182 E HA 0.552 4.902 4.350 -0.000 0.000 0.193 182 E C 1.145 177.780 176.600 0.058 0.000 1.049 182 E CA 0.663 57.084 56.400 0.034 0.000 0.870 182 E CB 0.411 30.112 29.700 0.003 0.000 0.944 182 E HN 0.851 nan 8.360 nan 0.000 0.492 183 A N 0.584 123.483 122.820 0.131 0.000 2.306 183 A HA 0.621 4.941 4.320 -0.000 0.000 0.330 183 A C -0.856 176.933 177.584 0.342 0.000 1.146 183 A CA -0.531 51.651 52.037 0.240 0.000 0.827 183 A CB 0.747 19.927 19.000 0.301 0.000 1.178 183 A HN 0.233 nan 8.150 nan 0.000 0.490 184 L N 1.938 123.390 121.223 0.382 0.000 2.365 184 L HA 0.852 5.192 4.340 -0.000 0.000 0.273 184 L C -1.371 175.752 176.870 0.422 0.000 1.000 184 L CA -0.735 54.257 54.840 0.254 0.000 0.819 184 L CB 1.579 43.690 42.059 0.087 0.000 1.284 184 L HN 0.879 nan 8.230 nan 0.000 0.418 185 F N 3.321 123.301 119.950 0.050 0.000 2.668 185 F HA 0.682 5.209 4.527 -0.000 0.000 0.309 185 F C -1.044 174.684 175.800 -0.120 0.000 1.117 185 F CA -1.174 56.782 58.000 -0.073 0.000 0.951 185 F CB 1.097 39.897 39.000 -0.334 0.000 1.323 185 F HN 0.310 nan 8.300 nan 0.000 0.451 186 I N -0.084 120.477 120.570 -0.016 0.000 2.648 186 I HA 0.715 4.885 4.170 -0.000 0.000 0.304 186 I C -1.304 174.787 176.117 -0.043 0.000 1.009 186 I CA -1.078 60.148 61.300 -0.124 0.000 1.114 186 I CB 2.276 40.133 38.000 -0.240 0.000 1.293 186 I HN 0.658 nan 8.210 nan 0.000 0.449 187 K N 3.089 123.472 120.400 -0.029 0.000 2.274 187 K HA 0.559 4.879 4.320 -0.000 0.000 0.262 187 K C -0.493 176.054 176.600 -0.088 0.000 0.961 187 K CA -0.554 55.727 56.287 -0.010 0.000 0.833 187 K CB 2.046 34.593 32.500 0.078 0.000 1.102 187 K HN 0.867 nan 8.250 nan 0.000 0.436 188 T N -0.940 113.534 114.554 -0.133 0.000 2.916 188 T HA 0.400 4.750 4.350 -0.000 0.000 0.292 188 T C -2.246 172.412 174.700 -0.071 0.000 1.064 188 T CA -2.232 59.789 62.100 -0.131 0.000 1.011 188 T CB 1.632 70.359 68.868 -0.234 0.000 1.152 188 T HN 0.145 nan 8.240 nan 0.000 0.510 189 P HA 0.100 nan 4.420 nan 0.000 0.228 189 P C 0.832 178.119 177.300 -0.022 0.000 1.151 189 P CA 0.533 63.621 63.100 -0.020 0.000 0.770 189 P CB 0.093 31.793 31.700 -0.000 0.000 0.786 190 S N -1.017 114.664 115.700 -0.031 0.000 2.582 190 S HA 0.495 4.965 4.470 -0.000 0.000 0.234 190 S C 0.814 175.381 174.600 -0.054 0.000 0.961 190 S CA 0.296 58.480 58.200 -0.028 0.000 0.953 190 S CB -0.230 62.964 63.200 -0.010 0.000 0.800 190 S HN 0.392 nan 8.310 nan 0.000 0.471 191 G N 1.430 110.186 108.800 -0.072 0.000 2.525 191 G HA2 -0.057 3.903 3.960 -0.000 0.000 0.685 191 G HA3 -0.057 3.903 3.960 -0.000 0.000 0.685 191 G C -2.077 172.741 174.900 -0.137 0.000 1.290 191 G CA -1.043 44.001 45.100 -0.094 0.000 0.915 191 G HN 0.218 nan 8.290 nan 0.000 0.548 192 D N -0.718 119.577 120.400 -0.174 0.000 2.181 192 D HA 0.621 5.261 4.640 -0.000 0.000 0.248 192 D C -0.089 176.031 176.300 -0.302 0.000 1.020 192 D CA -0.212 53.655 54.000 -0.222 0.000 0.891 192 D CB 1.974 42.610 40.800 -0.273 0.000 1.187 192 D HN 0.527 nan 8.370 nan 0.000 0.443 193 V N 1.780 121.543 119.914 -0.251 0.000 2.525 193 V HA 0.278 4.398 4.120 -0.000 0.000 0.299 193 V C -0.677 175.378 176.094 -0.066 0.000 1.034 193 V CA -1.034 61.187 62.300 -0.132 0.000 0.863 193 V CB 1.113 32.940 31.823 0.008 0.000 0.999 193 V HN 0.470 nan 8.190 nan 0.000 0.423 194 W N 3.178 124.560 121.300 0.138 0.000 2.190 194 W HA 0.605 5.265 4.660 -0.000 0.000 0.330 194 W C 0.442 176.992 176.519 0.052 0.000 1.299 194 W CA 0.131 57.580 57.345 0.174 0.000 1.215 194 W CB 0.793 30.413 29.460 0.266 0.000 1.147 194 W HN 0.706 nan 8.180 nan 0.000 0.563 195 A N 2.177 125.173 122.820 0.292 0.000 2.515 195 A HA 0.407 4.727 4.320 -0.000 0.000 0.298 195 A C 0.155 177.792 177.584 0.089 0.000 1.059 195 A CA -0.834 51.243 52.037 0.067 0.000 0.698 195 A CB 1.347 20.397 19.000 0.084 0.000 1.289 195 A HN 0.628 nan 8.150 nan 0.000 0.404 196 N N 0.478 119.202 118.700 0.039 0.000 2.395 196 N HA 0.069 4.809 4.740 -0.000 0.000 0.175 196 N C -0.216 175.143 175.510 -0.252 0.000 1.029 196 N CA 1.046 54.094 53.050 -0.004 0.000 0.897 196 N CB 0.075 38.620 38.487 0.096 0.000 0.991 196 N HN 0.714 nan 8.380 nan 0.000 0.441 197 H N -0.851 118.233 119.070 0.023 0.000 2.806 197 H HA 0.435 4.991 4.556 -0.000 0.000 0.367 197 H C -1.017 174.283 175.328 -0.046 0.000 1.136 197 H CA -0.572 55.468 56.048 -0.012 0.000 1.178 197 H CB 2.460 32.219 29.762 -0.006 0.000 1.718 197 H HN -0.326 nan 8.280 nan 0.000 0.540 198 V N 3.320 123.237 119.914 0.004 0.000 2.531 198 V HA 0.245 4.365 4.120 -0.000 0.000 0.301 198 V C -0.214 175.766 176.094 -0.189 0.000 1.034 198 V CA -0.777 61.458 62.300 -0.108 0.000 0.865 198 V CB 2.012 33.719 31.823 -0.194 0.000 0.995 198 V HN 0.438 nan 8.190 nan 0.000 0.424 199 V N 5.355 125.161 119.914 -0.181 0.000 2.384 199 V HA 0.416 4.536 4.120 -0.000 0.000 0.287 199 V C -0.089 175.848 176.094 -0.262 0.000 1.020 199 V CA -0.727 61.448 62.300 -0.209 0.000 0.850 199 V CB 1.824 33.589 31.823 -0.096 0.000 0.987 199 V HN 0.588 nan 8.190 nan 0.000 0.436 200 V N 4.495 124.191 119.914 -0.363 0.000 2.368 200 V HA 0.593 4.713 4.120 -0.000 0.000 0.266 200 V C 0.761 176.855 176.094 0.001 0.000 1.045 200 V CA 0.252 62.387 62.300 -0.275 0.000 0.899 200 V CB 1.094 32.723 31.823 -0.323 0.000 1.006 200 V HN 1.026 nan 8.190 nan 0.000 0.470 201 A N 3.359 126.198 122.820 0.032 0.000 2.992 201 A HA 0.424 4.744 4.320 -0.000 0.000 0.263 201 A C 0.815 178.486 177.584 0.145 0.000 0.928 201 A CA -0.180 51.921 52.037 0.107 0.000 1.061 201 A CB 0.502 19.535 19.000 0.054 0.000 1.173 201 A HN 0.594 nan 8.150 nan 0.000 0.482 202 S N 0.355 116.180 115.700 0.209 0.000 2.622 202 S HA 0.424 4.894 4.470 -0.000 0.000 0.236 202 S C 1.474 176.288 174.600 0.355 0.000 0.956 202 S CA 0.518 58.899 58.200 0.302 0.000 0.971 202 S CB -0.158 63.302 63.200 0.434 0.000 0.782 202 S HN 1.668 nan 8.310 nan 0.000 0.468 203 G N 1.551 110.483 108.800 0.220 0.000 2.634 203 G HA2 -0.357 3.603 3.960 -0.000 0.000 0.309 203 G HA3 -0.357 3.603 3.960 -0.000 0.000 0.309 203 G C 0.908 175.720 174.900 -0.146 0.000 1.265 203 G CA 0.275 45.452 45.100 0.129 0.000 0.998 203 G HN 0.527 nan 8.290 nan 0.000 0.551 204 V N 0.852 120.600 119.914 -0.277 0.000 3.141 204 V HA 0.065 4.185 4.120 -0.000 0.000 0.265 204 V C 1.942 177.808 176.094 -0.380 0.000 1.126 204 V CA 2.207 64.207 62.300 -0.499 0.000 1.141 204 V CB -0.459 30.934 31.823 -0.716 0.000 0.743 204 V HN 0.585 nan 8.190 nan 0.000 0.492 205 W N -0.671 120.687 121.300 0.097 0.000 3.256 205 W HA 0.168 4.828 4.660 -0.000 0.000 0.269 205 W C 2.183 178.762 176.519 0.099 0.000 1.310 205 W CA 0.357 57.794 57.345 0.153 0.000 1.673 205 W CB -0.547 29.002 29.460 0.148 0.000 1.115 205 W HN 0.325 nan 8.180 nan 0.000 0.686 206 S N 0.526 116.301 115.700 0.125 0.000 2.447 206 S HA -0.084 4.386 4.470 -0.000 0.000 0.233 206 S C 2.248 177.170 174.600 0.537 0.000 1.006 206 S CA 1.189 59.581 58.200 0.321 0.000 0.957 206 S CB -0.469 62.837 63.200 0.176 0.000 0.773 206 S HN 0.406 nan 8.310 nan 0.000 0.507 207 G N 2.252 111.328 108.800 0.459 0.000 2.513 207 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.219 207 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.219 207 G C 1.287 176.388 174.900 0.335 0.000 1.160 207 G CA 1.251 46.659 45.100 0.513 0.000 0.767 207 G HN 0.429 nan 8.290 nan 0.000 0.571 208 M N -0.514 119.166 119.600 0.134 0.000 2.147 208 M HA -0.192 4.288 4.480 -0.000 0.000 0.253 208 M C 2.421 178.662 176.300 -0.099 0.000 1.075 208 M CA 1.976 57.215 55.300 -0.100 0.000 1.085 208 M CB -0.315 32.053 32.600 -0.387 0.000 1.305 208 M HN 0.340 nan 8.290 nan 0.000 0.409 209 F N -1.034 119.044 119.950 0.214 0.000 2.163 209 F HA -0.155 4.372 4.527 -0.000 0.000 0.297 209 F C 1.909 177.814 175.800 0.175 0.000 1.094 209 F CA 0.956 59.038 58.000 0.138 0.000 1.290 209 F CB -0.655 38.401 39.000 0.093 0.000 1.017 209 F HN 0.053 nan 8.300 nan 0.000 0.483 210 F N 0.964 121.132 119.950 0.364 0.000 2.091 210 F HA -0.246 4.281 4.527 -0.000 0.000 0.299 210 F C 2.339 178.193 175.800 0.090 0.000 1.103 210 F CA 1.579 59.660 58.000 0.134 0.000 1.228 210 F CB -0.701 38.258 39.000 -0.068 0.000 0.984 210 F HN -0.193 nan 8.300 nan 0.000 0.477 211 K N 0.003 120.560 120.400 0.262 0.000 2.009 211 K HA -0.243 4.077 4.320 -0.000 0.000 0.210 211 K C 1.986 178.660 176.600 0.124 0.000 1.049 211 K CA 1.839 58.213 56.287 0.146 0.000 0.929 211 K CB -0.491 32.070 32.500 0.102 0.000 0.714 211 K HN 0.386 nan 8.250 nan 0.000 0.440 212 Q N 0.164 120.031 119.800 0.113 0.000 2.368 212 Q HA -0.091 4.249 4.340 -0.000 0.000 0.210 212 Q C 1.303 177.351 176.000 0.080 0.000 0.982 212 Q CA 0.798 56.647 55.803 0.076 0.000 0.884 212 Q CB 0.066 28.791 28.738 -0.022 0.000 0.933 212 Q HN 0.307 nan 8.270 nan 0.000 0.460 213 L N -1.314 119.995 121.223 0.143 0.000 2.910 213 L HA 0.286 4.626 4.340 -0.000 0.000 0.252 213 L C 0.817 177.836 176.870 0.248 0.000 1.195 213 L CA 0.094 55.052 54.840 0.197 0.000 1.003 213 L CB 0.582 42.825 42.059 0.307 0.000 1.328 213 L HN 0.300 nan 8.230 nan 0.000 0.540 214 G N 0.640 109.536 108.800 0.160 0.000 2.159 214 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.256 214 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.256 214 G C -0.023 174.929 174.900 0.088 0.000 0.977 214 G CA -0.050 45.126 45.100 0.127 0.000 0.652 214 G HN 0.236 nan 8.290 nan 0.000 0.531 215 L N 0.352 121.624 121.223 0.083 0.000 2.331 215 L HA 0.515 4.855 4.340 -0.000 0.000 0.275 215 L C 1.139 178.014 176.870 0.008 0.000 1.022 215 L CA -0.688 54.162 54.840 0.017 0.000 0.812 215 L CB 1.505 43.564 42.059 0.001 0.000 1.257 215 L HN 0.183 nan 8.230 nan 0.000 0.435 216 N N 0.371 119.019 118.700 -0.087 0.000 2.270 216 N HA -0.019 4.721 4.740 -0.000 0.000 0.198 216 N C -0.182 175.181 175.510 -0.245 0.000 1.117 216 N CA -0.224 52.757 53.050 -0.115 0.000 0.845 216 N CB -0.203 38.225 38.487 -0.099 0.000 0.980 216 N HN 0.511 nan 8.380 nan 0.000 0.486 217 N N 0.771 119.196 118.700 -0.457 0.000 2.411 217 N HA 0.176 4.916 4.740 -0.000 0.000 0.261 217 N C -0.569 174.515 175.510 -0.710 0.000 1.248 217 N CA 0.359 52.880 53.050 -0.881 0.000 0.885 217 N CB 0.792 38.151 38.487 -1.880 0.000 1.062 217 N HN 0.343 nan 8.380 nan 0.000 0.471 218 A N 2.684 125.121 122.820 -0.638 0.000 2.356 218 A HA 0.763 5.083 4.320 -0.000 0.000 0.323 218 A C -1.121 176.097 177.584 -0.611 0.000 1.119 218 A CA -0.600 51.210 52.037 -0.378 0.000 0.790 218 A CB 0.846 19.725 19.000 -0.201 0.000 1.273 218 A HN 0.563 nan 8.150 nan 0.000 0.452 219 F N 0.429 120.350 119.950 -0.048 0.000 2.529 219 F HA 0.591 5.118 4.527 -0.000 0.000 0.320 219 F C -0.375 175.382 175.800 -0.071 0.000 1.118 219 F CA -0.563 57.410 58.000 -0.046 0.000 0.915 219 F CB 2.254 41.250 39.000 -0.007 0.000 1.161 219 F HN 0.443 nan 8.300 nan 0.000 0.445 220 L N 6.702 127.922 121.223 -0.005 0.000 2.325 220 L HA 0.669 5.009 4.340 -0.000 0.000 0.281 220 L C -2.551 174.166 176.870 -0.255 0.000 1.004 220 L CA -2.178 52.580 54.840 -0.138 0.000 0.823 220 L CB 1.572 43.556 42.059 -0.124 0.000 1.236 220 L HN 0.212 nan 8.230 nan 0.000 0.415 221 P HA 0.126 nan 4.420 nan 0.000 0.276 221 P C -1.141 175.984 177.300 -0.290 0.000 1.230 221 P CA -0.140 62.620 63.100 -0.567 0.000 0.776 221 P CB 1.421 32.455 31.700 -1.110 0.000 0.888 222 V N 4.377 124.234 119.914 -0.095 0.000 2.304 222 V HA 0.209 4.329 4.120 -0.000 0.000 0.278 222 V C 0.805 176.878 176.094 -0.035 0.000 1.018 222 V CA -0.780 61.520 62.300 -0.000 0.000 0.814 222 V CB 0.749 32.711 31.823 0.232 0.000 1.021 222 V HN 0.532 nan 8.190 nan 0.000 0.440 223 K N 3.416 123.777 120.400 -0.064 0.000 2.451 223 K HA 0.408 4.728 4.320 -0.000 0.000 0.280 223 K C 0.344 176.926 176.600 -0.030 0.000 1.020 223 K CA 0.171 56.434 56.287 -0.040 0.000 1.008 223 K CB 0.718 33.202 32.500 -0.027 0.000 0.917 223 K HN 0.826 nan 8.250 nan 0.000 0.478 224 G N 3.836 112.622 108.800 -0.023 0.000 2.544 224 G HA2 0.285 4.245 3.960 -0.000 0.000 0.313 224 G HA3 0.285 4.245 3.960 -0.000 0.000 0.313 224 G C -1.348 173.514 174.900 -0.065 0.000 1.316 224 G CA -0.602 44.472 45.100 -0.043 0.000 0.944 224 G HN 0.679 nan 8.290 nan 0.000 0.489 225 E N 0.432 120.559 120.200 -0.121 0.000 2.191 225 E HA 0.612 4.962 4.350 -0.000 0.000 0.274 225 E C -0.646 175.751 176.600 -0.337 0.000 0.948 225 E CA -0.453 55.829 56.400 -0.196 0.000 0.802 225 E CB 2.073 31.689 29.700 -0.141 0.000 1.137 225 E HN 0.487 nan 8.360 nan 0.000 0.397 226 C N 1.730 120.671 119.300 -0.599 0.000 3.171 226 C HA 0.739 5.199 4.460 -0.000 0.000 0.308 226 C C -1.300 173.118 174.990 -0.953 0.000 1.334 226 C CA -0.837 57.682 59.018 -0.832 0.000 1.473 226 C CB 0.682 27.732 27.740 -1.150 0.000 1.866 226 C HN 0.773 nan 8.230 nan 0.000 0.465 227 L N 0.174 120.959 121.223 -0.730 0.000 2.409 227 L HA 1.000 5.340 4.340 -0.000 0.000 0.255 227 L C -0.402 176.346 176.870 -0.203 0.000 1.027 227 L CA -0.254 54.322 54.840 -0.439 0.000 0.834 227 L CB 1.814 43.776 42.059 -0.162 0.000 1.426 227 L HN 0.713 nan 8.230 nan 0.000 0.411 228 S N 0.126 115.863 115.700 0.062 0.000 2.526 228 S HA 0.925 5.395 4.470 -0.000 0.000 0.293 228 S C -0.398 174.176 174.600 -0.044 0.000 1.092 228 S CA -0.226 58.014 58.200 0.067 0.000 0.980 228 S CB 1.584 64.869 63.200 0.142 0.000 1.048 228 S HN 1.489 nan 8.310 nan 0.000 0.483 229 V N -1.303 118.558 119.914 -0.088 0.000 2.960 229 V HA 0.756 4.876 4.120 -0.000 0.000 0.315 229 V C -1.335 174.677 176.094 -0.136 0.000 1.087 229 V CA -1.463 60.798 62.300 -0.066 0.000 0.982 229 V CB 0.884 32.716 31.823 0.016 0.000 1.039 229 V HN 0.990 nan 8.190 nan 0.000 0.437 230 W N 1.924 123.250 121.300 0.043 0.000 2.335 230 W HA 0.496 5.156 4.660 -0.000 0.000 0.306 230 W C 0.491 177.020 176.519 0.017 0.000 1.216 230 W CA 0.089 57.454 57.345 0.032 0.000 1.237 230 W CB 0.859 30.335 29.460 0.027 0.000 1.243 230 W HN 0.741 nan 8.180 nan 0.000 0.493 231 N N 3.132 121.982 118.700 0.251 0.000 2.767 231 N HA 0.056 4.796 4.740 -0.000 0.000 0.238 231 N C 0.120 175.714 175.510 0.139 0.000 1.083 231 N CA 0.127 53.263 53.050 0.142 0.000 0.964 231 N CB 0.238 38.773 38.487 0.079 0.000 1.252 231 N HN 0.353 nan 8.380 nan 0.000 0.512 232 D N 1.056 121.524 120.400 0.113 0.000 2.367 232 D HA 0.012 4.652 4.640 -0.000 0.000 0.207 232 D C -0.016 176.297 176.300 0.021 0.000 1.034 232 D CA 0.365 54.404 54.000 0.065 0.000 0.861 232 D CB 0.655 41.475 40.800 0.032 0.000 0.943 232 D HN 0.503 nan 8.370 nan 0.000 0.515 233 D N 0.401 120.799 120.400 -0.004 0.000 2.431 233 D HA 0.142 4.782 4.640 -0.000 0.000 0.235 233 D C 1.136 177.383 176.300 -0.087 0.000 0.980 233 D CA 0.206 54.181 54.000 -0.042 0.000 0.912 233 D CB 1.132 41.896 40.800 -0.059 0.000 1.056 233 D HN 0.306 nan 8.370 nan 0.000 0.494 234 I N -1.557 118.924 120.570 -0.149 0.000 2.910 234 I HA 0.586 4.756 4.170 -0.000 0.000 0.310 234 I C -2.663 173.409 176.117 -0.074 0.000 1.043 234 I CA -2.414 58.738 61.300 -0.247 0.000 1.053 234 I CB 2.276 39.828 38.000 -0.747 0.000 1.242 234 I HN -0.301 nan 8.210 nan 0.000 0.452 235 P HA 0.472 nan 4.420 nan 0.000 0.290 235 P C -1.305 176.065 177.300 0.116 0.000 1.276 235 P CA -0.365 62.787 63.100 0.086 0.000 0.808 235 P CB 1.902 33.674 31.700 0.120 0.000 0.966 236 L N 2.381 123.668 121.223 0.108 0.000 2.596 236 L HA 0.335 4.675 4.340 -0.000 0.000 0.265 236 L C 0.506 177.453 176.870 0.128 0.000 0.962 236 L CA 0.230 55.144 54.840 0.124 0.000 0.891 236 L CB 1.690 43.814 42.059 0.108 0.000 1.248 236 L HN 0.272 nan 8.230 nan 0.000 0.410 237 T N 1.424 116.058 114.554 0.133 0.000 3.046 237 T HA 0.228 4.577 4.350 -0.000 0.000 0.242 237 T C 0.409 175.202 174.700 0.156 0.000 1.018 237 T CA 0.479 62.677 62.100 0.164 0.000 1.131 237 T CB 0.151 69.092 68.868 0.121 0.000 0.904 237 T HN 0.338 nan 8.240 nan 0.000 0.459 238 K N 2.270 122.725 120.400 0.092 0.000 2.172 238 K HA 0.388 4.708 4.320 -0.000 0.000 0.276 238 K C -0.293 176.354 176.600 0.079 0.000 1.013 238 K CA -0.173 56.134 56.287 0.033 0.000 0.913 238 K CB 1.095 33.491 32.500 -0.173 0.000 1.055 238 K HN 0.024 nan 8.250 nan 0.000 0.461 239 T N 3.438 118.031 114.554 0.065 0.000 2.928 239 T HA 0.093 4.443 4.350 -0.000 0.000 0.305 239 T C 0.146 174.956 174.700 0.184 0.000 1.035 239 T CA -0.032 62.123 62.100 0.091 0.000 1.145 239 T CB 0.095 69.003 68.868 0.066 0.000 0.963 239 T HN 0.244 nan 8.240 nan 0.000 0.545 240 L N 3.257 124.612 121.223 0.220 0.000 2.322 240 L HA 0.624 4.964 4.340 -0.000 0.000 0.279 240 L C -0.766 176.319 176.870 0.357 0.000 1.036 240 L CA -1.028 53.984 54.840 0.286 0.000 0.807 240 L CB 1.042 43.239 42.059 0.230 0.000 1.226 240 L HN 0.647 nan 8.230 nan 0.000 0.433 241 Y N 2.738 123.184 120.300 0.243 0.000 2.441 241 Y HA 0.470 5.020 4.550 -0.000 0.000 0.334 241 Y C -0.996 175.098 175.900 0.322 0.000 1.061 241 Y CA -0.619 57.635 58.100 0.257 0.000 1.032 241 Y CB 1.418 40.002 38.460 0.207 0.000 1.266 241 Y HN 0.576 nan 8.280 nan 0.000 0.441 242 H N 5.136 124.160 119.070 -0.077 0.000 3.129 242 H HA 0.193 4.749 4.556 -0.000 0.000 0.342 242 H C -1.129 174.138 175.328 -0.103 0.000 1.092 242 H CA -0.308 55.786 56.048 0.076 0.000 1.310 242 H CB 1.729 31.648 29.762 0.260 0.000 1.932 242 H HN 0.800 nan 8.280 nan 0.000 0.507 243 D N 4.317 124.359 120.400 -0.597 0.000 2.735 243 D HA -0.207 4.433 4.640 -0.000 0.000 0.235 243 D C 0.970 177.115 176.300 -0.257 0.000 1.175 243 D CA 2.038 55.784 54.000 -0.424 0.000 0.683 243 D CB -1.322 39.171 40.800 -0.511 0.000 1.008 243 D HN 1.078 nan 8.370 nan 0.000 0.416 244 A N -1.577 121.089 122.820 -0.257 0.000 3.413 244 A HA -0.336 3.984 4.320 -0.000 0.000 0.268 244 A C 1.161 178.586 177.584 -0.265 0.000 1.128 244 A CA 1.436 53.370 52.037 -0.171 0.000 1.062 244 A CB -2.138 16.863 19.000 0.000 0.000 1.121 244 A HN 0.746 nan 8.150 nan 0.000 0.895 245 C N -1.363 117.688 119.300 -0.416 0.000 2.345 245 C HA 0.889 5.349 4.460 -0.000 0.000 0.370 245 C C -0.056 174.713 174.990 -0.369 0.000 1.209 245 C CA 0.119 58.896 59.018 -0.401 0.000 2.133 245 C CB 0.914 28.464 27.740 -0.316 0.000 2.293 245 C HN 1.136 nan 8.230 nan 0.000 0.544 246 Y N -1.621 118.561 120.300 -0.197 0.000 2.604 246 Y HA 0.776 5.326 4.550 -0.000 0.000 0.331 246 Y C -1.334 174.547 175.900 -0.031 0.000 1.158 246 Y CA -1.482 56.570 58.100 -0.079 0.000 1.056 246 Y CB 0.450 38.922 38.460 0.020 0.000 1.330 246 Y HN 0.466 nan 8.280 nan 0.000 0.457 247 I N 2.985 123.664 120.570 0.182 0.000 2.439 247 I HA 0.542 4.712 4.170 -0.000 0.000 0.285 247 I C -1.178 175.008 176.117 0.116 0.000 1.021 247 I CA -1.086 60.281 61.300 0.113 0.000 1.091 247 I CB 1.977 40.019 38.000 0.068 0.000 1.242 247 I HN 0.493 nan 8.210 nan 0.000 0.439 248 V N 8.179 128.130 119.914 0.063 0.000 2.378 248 V HA 0.395 4.515 4.120 -0.000 0.000 0.288 248 V C -2.286 173.723 176.094 -0.143 0.000 1.016 248 V CA -1.665 60.568 62.300 -0.113 0.000 0.840 248 V CB 1.670 33.337 31.823 -0.260 0.000 0.994 248 V HN 0.526 nan 8.190 nan 0.000 0.431 249 P HA 0.422 nan 4.420 nan 0.000 0.291 249 P C -0.445 176.833 177.300 -0.036 0.000 1.340 249 P CA -0.381 62.692 63.100 -0.044 0.000 0.799 249 P CB 0.878 32.591 31.700 0.021 0.000 0.917 250 R N 2.180 122.701 120.500 0.035 0.000 2.553 250 R HA 0.297 4.637 4.340 -0.000 0.000 0.263 250 R C 1.434 177.853 176.300 0.200 0.000 1.066 250 R CA -0.715 55.474 56.100 0.150 0.000 1.135 250 R CB 0.981 31.340 30.300 0.097 0.000 1.148 250 R HN 0.327 nan 8.270 nan 0.000 0.558 251 K N 0.184 120.725 120.400 0.234 0.000 2.515 251 K HA -0.076 4.244 4.320 -0.000 0.000 0.196 251 K C 1.503 178.173 176.600 0.117 0.000 1.038 251 K CA 1.190 57.576 56.287 0.165 0.000 0.967 251 K CB 0.172 32.734 32.500 0.104 0.000 0.780 251 K HN 0.515 nan 8.250 nan 0.000 0.483 252 S N -1.216 114.556 115.700 0.120 0.000 2.501 252 S HA 0.131 4.601 4.470 -0.000 0.000 0.220 252 S C 1.537 176.282 174.600 0.242 0.000 0.997 252 S CA 0.348 58.641 58.200 0.154 0.000 0.919 252 S CB 0.453 63.723 63.200 0.116 0.000 0.778 252 S HN 0.388 nan 8.310 nan 0.000 0.523 253 G N 1.284 110.194 108.800 0.183 0.000 2.213 253 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.226 253 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.226 253 G C 0.188 175.181 174.900 0.155 0.000 0.992 253 G CA -0.269 44.964 45.100 0.222 0.000 0.632 253 G HN 0.548 nan 8.290 nan 0.000 0.511 254 R N 0.115 120.593 120.500 -0.037 0.000 2.641 254 R HA 0.576 4.916 4.340 -0.000 0.000 0.269 254 R C 0.418 176.666 176.300 -0.086 0.000 1.074 254 R CA -0.028 55.925 56.100 -0.244 0.000 1.133 254 R CB 0.468 30.510 30.300 -0.430 0.000 1.029 254 R HN 0.289 nan 8.270 nan 0.000 0.488 255 L N 1.800 122.976 121.223 -0.079 0.000 2.322 255 L HA 0.450 4.790 4.340 -0.000 0.000 0.279 255 L C -0.290 176.574 176.870 -0.009 0.000 1.036 255 L CA -1.040 53.782 54.840 -0.030 0.000 0.807 255 L CB 1.672 43.728 42.059 -0.006 0.000 1.226 255 L HN 0.257 nan 8.230 nan 0.000 0.433 256 V N 3.398 123.332 119.914 0.033 0.000 2.472 256 V HA 0.498 4.618 4.120 -0.000 0.000 0.290 256 V C -0.111 176.043 176.094 0.101 0.000 1.037 256 V CA -0.454 61.928 62.300 0.138 0.000 0.908 256 V CB 2.179 34.124 31.823 0.203 0.000 0.985 256 V HN 0.465 nan 8.190 nan 0.000 0.454 257 V N 3.707 123.617 119.914 -0.007 0.000 2.686 257 V HA 1.010 5.130 4.120 -0.000 0.000 0.306 257 V C 0.277 176.140 176.094 -0.385 0.000 1.065 257 V CA 0.127 62.320 62.300 -0.179 0.000 0.894 257 V CB 1.464 33.191 31.823 -0.159 0.000 1.004 257 V HN 1.124 nan 8.190 nan 0.000 0.424 258 G N 2.400 110.764 108.800 -0.726 0.000 2.430 258 G HA2 0.897 4.857 3.960 -0.000 0.000 0.300 258 G HA3 0.897 4.857 3.960 -0.000 0.000 0.300 258 G C -1.548 172.760 174.900 -0.987 0.000 1.330 258 G CA 0.150 44.802 45.100 -0.745 0.000 0.813 258 G HN 1.428 nan 8.290 nan 0.000 0.487 259 A N -0.703 121.781 122.820 -0.560 0.000 2.604 259 A HA 0.909 5.229 4.320 -0.000 0.000 0.295 259 A C 0.144 177.613 177.584 -0.191 0.000 1.067 259 A CA 0.337 52.184 52.037 -0.316 0.000 0.683 259 A CB 0.892 19.792 19.000 -0.166 0.000 1.281 259 A HN 2.172 nan 8.150 nan 0.000 0.407 260 T N -0.145 114.316 114.554 -0.155 0.000 2.856 260 T HA 0.544 4.894 4.350 -0.000 0.000 0.306 260 T C 0.202 174.860 174.700 -0.070 0.000 1.062 260 T CA -0.156 61.880 62.100 -0.105 0.000 1.083 260 T CB 0.234 69.046 68.868 -0.093 0.000 0.984 260 T HN 0.489 nan 8.240 nan 0.000 0.542 261 M N 2.197 121.770 119.600 -0.044 0.000 2.018 261 M HA 0.326 4.806 4.480 -0.000 0.000 0.311 261 M C -0.679 175.618 176.300 -0.005 0.000 0.928 261 M CA -0.357 54.937 55.300 -0.010 0.000 0.911 261 M CB 1.527 34.143 32.600 0.026 0.000 1.447 261 M HN 0.697 nan 8.290 nan 0.000 0.407 262 K N 3.761 124.153 120.400 -0.012 0.000 2.478 262 K HA 0.436 4.756 4.320 -0.000 0.000 0.236 262 K C -2.608 173.974 176.600 -0.030 0.000 1.021 262 K CA -1.561 54.715 56.287 -0.019 0.000 1.010 262 K CB 1.251 33.736 32.500 -0.024 0.000 1.331 262 K HN 0.226 nan 8.250 nan 0.000 0.470 263 P HA 0.040 nan 4.420 nan 0.000 0.271 263 P C 0.748 178.006 177.300 -0.069 0.000 1.216 263 P CA 0.434 63.506 63.100 -0.047 0.000 0.771 263 P CB 1.023 32.703 31.700 -0.033 0.000 0.864 264 G N 1.537 110.258 108.800 -0.132 0.000 2.176 264 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.253 264 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.253 264 G C -0.021 174.819 174.900 -0.100 0.000 0.979 264 G CA -0.080 44.954 45.100 -0.110 0.000 0.641 264 G HN 0.628 nan 8.290 nan 0.000 0.530 265 D N -0.446 119.874 120.400 -0.132 0.000 2.359 265 D HA 0.431 5.071 4.640 -0.000 0.000 0.230 265 D C 0.660 176.909 176.300 -0.085 0.000 1.118 265 D CA -0.796 53.184 54.000 -0.033 0.000 0.844 265 D CB 0.322 41.117 40.800 -0.008 0.000 1.059 265 D HN 0.288 nan 8.370 nan 0.000 0.493 266 W N 2.277 123.602 121.300 0.041 0.000 3.256 266 W HA 0.056 4.716 4.660 -0.000 0.000 0.269 266 W C 1.022 177.601 176.519 0.099 0.000 1.310 266 W CA -0.352 57.029 57.345 0.060 0.000 1.673 266 W CB 0.143 29.648 29.460 0.074 0.000 1.115 266 W HN 0.285 nan 8.180 nan 0.000 0.686 267 S N -0.129 115.723 115.700 0.254 0.000 2.562 267 S HA 0.255 4.725 4.470 -0.000 0.000 0.275 267 S C 0.362 175.068 174.600 0.178 0.000 1.281 267 S CA -0.525 57.799 58.200 0.206 0.000 1.045 267 S CB 1.631 64.921 63.200 0.150 0.000 0.962 267 S HN 0.286 nan 8.310 nan 0.000 0.503 268 E N 0.934 121.248 120.200 0.190 0.000 2.558 268 E HA 0.162 4.512 4.350 -0.000 0.000 0.205 268 E C -0.512 176.191 176.600 0.171 0.000 1.006 268 E CA -0.183 56.330 56.400 0.188 0.000 0.961 268 E CB 0.618 30.454 29.700 0.226 0.000 1.044 268 E HN 0.866 nan 8.360 nan 0.000 0.465 269 T N -0.477 114.168 114.554 0.152 0.000 2.886 269 T HA 0.411 4.761 4.350 -0.000 0.000 0.292 269 T C -2.771 172.007 174.700 0.130 0.000 1.012 269 T CA -2.283 59.917 62.100 0.167 0.000 0.982 269 T CB 1.974 70.946 68.868 0.173 0.000 1.018 269 T HN -0.198 nan 8.240 nan 0.000 0.451 270 P HA 0.241 nan 4.420 nan 0.000 0.271 270 P C -0.772 176.528 177.300 -0.000 0.000 1.218 270 P CA -0.079 63.050 63.100 0.048 0.000 0.780 270 P CB 0.610 32.332 31.700 0.037 0.000 0.901 271 D N 1.473 121.857 120.400 -0.027 0.000 2.437 271 D HA 0.086 4.726 4.640 -0.000 0.000 0.259 271 D C 1.193 177.441 176.300 -0.086 0.000 1.118 271 D CA -0.815 53.157 54.000 -0.046 0.000 1.017 271 D CB 0.392 41.180 40.800 -0.021 0.000 1.120 271 D HN 0.218 nan 8.370 nan 0.000 0.541 272 L N 0.074 121.244 121.223 -0.088 0.000 2.056 272 L HA 0.059 4.399 4.340 -0.000 0.000 0.207 272 L C 2.132 178.947 176.870 -0.092 0.000 1.078 272 L CA 2.018 56.794 54.840 -0.107 0.000 0.749 272 L CB -0.676 41.329 42.059 -0.090 0.000 0.901 272 L HN 0.627 nan 8.230 nan 0.000 0.433 273 G N -0.957 107.802 108.800 -0.070 0.000 2.422 273 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.218 273 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.218 273 G C 1.446 176.302 174.900 -0.074 0.000 1.146 273 G CA 0.572 45.634 45.100 -0.064 0.000 0.769 273 G HN 0.557 nan 8.290 nan 0.000 0.547 274 G N 0.885 109.639 108.800 -0.077 0.000 2.421 274 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.216 274 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.216 274 G C 1.793 176.627 174.900 -0.111 0.000 1.171 274 G CA 0.675 45.723 45.100 -0.087 0.000 0.775 274 G HN 0.406 nan 8.290 nan 0.000 0.543 275 L N 0.158 121.308 121.223 -0.122 0.000 2.093 275 L HA -0.048 4.292 4.340 -0.000 0.000 0.208 275 L C 2.807 179.603 176.870 -0.123 0.000 1.085 275 L CA 1.389 56.146 54.840 -0.139 0.000 0.755 275 L CB -0.338 41.623 42.059 -0.165 0.000 0.904 275 L HN 0.377 nan 8.230 nan 0.000 0.435 276 E N 0.247 120.383 120.200 -0.107 0.000 2.077 276 E HA -0.257 4.093 4.350 -0.000 0.000 0.193 276 E C 2.221 178.766 176.600 -0.091 0.000 0.989 276 E CA 1.749 58.095 56.400 -0.091 0.000 0.800 276 E CB 0.059 29.713 29.700 -0.077 0.000 0.746 276 E HN 0.485 nan 8.360 nan 0.000 0.452 277 S N -0.458 115.186 115.700 -0.094 0.000 2.453 277 S HA -0.044 4.426 4.470 -0.000 0.000 0.231 277 S C 2.004 176.534 174.600 -0.117 0.000 1.005 277 S CA 0.827 58.970 58.200 -0.095 0.000 0.949 277 S CB 0.126 63.273 63.200 -0.087 0.000 0.774 277 S HN 0.147 nan 8.310 nan 0.000 0.510 278 V N 1.658 121.491 119.914 -0.135 0.000 2.488 278 V HA -0.027 4.093 4.120 -0.000 0.000 0.246 278 V C 2.543 178.549 176.094 -0.147 0.000 1.046 278 V CA 1.902 64.102 62.300 -0.167 0.000 1.053 278 V CB -0.647 31.052 31.823 -0.206 0.000 0.679 278 V HN 0.469 nan 8.190 nan 0.000 0.458 279 M N -0.228 119.300 119.600 -0.120 0.000 2.067 279 M HA -0.204 4.276 4.480 -0.000 0.000 0.260 279 M C 2.295 178.544 176.300 -0.085 0.000 1.069 279 M CA 2.085 57.329 55.300 -0.094 0.000 1.117 279 M CB -0.571 31.983 32.600 -0.077 0.000 1.334 279 M HN 0.159 nan 8.290 nan 0.000 0.407 280 K N 0.757 121.106 120.400 -0.085 0.000 2.034 280 K HA -0.291 4.029 4.320 -0.000 0.000 0.214 280 K C 2.043 178.587 176.600 -0.095 0.000 1.051 280 K CA 2.089 58.328 56.287 -0.081 0.000 0.931 280 K CB -0.095 32.358 32.500 -0.079 0.000 0.715 280 K HN -0.018 nan 8.250 nan 0.000 0.446 281 K N 0.305 120.638 120.400 -0.111 0.000 2.057 281 K HA -0.052 4.268 4.320 -0.000 0.000 0.206 281 K C 1.789 178.319 176.600 -0.117 0.000 1.050 281 K CA 1.459 57.671 56.287 -0.126 0.000 0.935 281 K CB -0.394 32.025 32.500 -0.135 0.000 0.715 281 K HN 0.288 nan 8.250 nan 0.000 0.439 282 A N 0.938 123.693 122.820 -0.109 0.000 1.908 282 A HA -0.206 4.114 4.320 -0.000 0.000 0.218 282 A C 1.962 179.520 177.584 -0.043 0.000 1.181 282 A CA 1.974 53.963 52.037 -0.081 0.000 0.627 282 A CB -0.491 18.456 19.000 -0.088 0.000 0.818 282 A HN 0.382 nan 8.150 nan 0.000 0.445 283 K N -0.620 119.752 120.400 -0.048 0.000 2.147 283 K HA -0.113 4.207 4.320 -0.000 0.000 0.205 283 K C 2.080 178.669 176.600 -0.019 0.000 1.049 283 K CA 1.697 57.970 56.287 -0.024 0.000 0.936 283 K CB -0.341 32.142 32.500 -0.029 0.000 0.722 283 K HN 0.737 nan 8.250 nan 0.000 0.446 284 T N -1.463 113.050 114.554 -0.069 0.000 3.072 284 T HA -0.028 4.322 4.350 -0.000 0.000 0.266 284 T C 1.653 176.331 174.700 -0.036 0.000 1.127 284 T CA 0.812 62.840 62.100 -0.120 0.000 1.107 284 T CB -0.035 68.662 68.868 -0.284 0.000 0.910 284 T HN 0.079 nan 8.240 nan 0.000 0.513 285 M N -0.508 119.120 119.600 0.047 0.000 2.657 285 M HA 0.440 4.920 4.480 -0.000 0.000 0.262 285 M C 0.242 176.640 176.300 0.163 0.000 1.213 285 M CA 0.256 55.674 55.300 0.198 0.000 1.182 285 M CB 0.679 33.368 32.600 0.148 0.000 1.303 285 M HN 0.188 nan 8.290 nan 0.000 0.501 286 L N 0.644 121.929 121.223 0.102 0.000 2.470 286 L HA 0.387 4.727 4.340 -0.000 0.000 0.256 286 L C -2.329 174.588 176.870 0.079 0.000 1.357 286 L CA -1.484 53.418 54.840 0.103 0.000 0.902 286 L CB 0.792 42.907 42.059 0.094 0.000 1.121 286 L HN -0.207 nan 8.230 nan 0.000 0.507 287 P HA -0.309 nan 4.420 nan 0.000 0.219 287 P C 1.565 178.899 177.300 0.058 0.000 1.158 287 P CA 2.439 65.579 63.100 0.066 0.000 0.895 287 P CB 0.230 31.979 31.700 0.081 0.000 0.792 288 A N -1.127 121.738 122.820 0.075 0.000 2.032 288 A HA -0.229 4.091 4.320 -0.000 0.000 0.221 288 A C 2.207 179.794 177.584 0.004 0.000 1.165 288 A CA 1.498 53.552 52.037 0.030 0.000 0.645 288 A CB -1.747 17.233 19.000 -0.034 0.000 0.807 288 A HN 0.237 nan 8.150 nan 0.000 0.453 289 I N 0.257 120.835 120.570 0.013 0.000 2.335 289 I HA -0.361 3.809 4.170 -0.000 0.000 0.251 289 I C 2.753 178.875 176.117 0.008 0.000 1.129 289 I CA 1.898 63.203 61.300 0.007 0.000 1.402 289 I CB -0.222 37.782 38.000 0.006 0.000 1.069 289 I HN 0.713 nan 8.210 nan 0.000 0.424 290 Q N 0.140 119.945 119.800 0.008 0.000 2.234 290 Q HA -0.227 4.113 4.340 -0.000 0.000 0.206 290 Q C 0.911 176.919 176.000 0.012 0.000 0.980 290 Q CA 1.744 57.551 55.803 0.006 0.000 0.869 290 Q CB -0.435 28.306 28.738 0.005 0.000 0.912 290 Q HN 0.503 nan 8.270 nan 0.000 0.436 291 N N -0.180 118.529 118.700 0.014 0.000 2.268 291 N HA 0.198 4.938 4.740 -0.000 0.000 0.204 291 N C -0.313 175.213 175.510 0.026 0.000 1.124 291 N CA 0.257 53.317 53.050 0.017 0.000 0.838 291 N CB 0.326 38.821 38.487 0.013 0.000 0.994 291 N HN 0.343 nan 8.380 nan 0.000 0.489 292 M N 0.620 120.239 119.600 0.033 0.000 2.314 292 M HA 0.210 4.690 4.480 -0.000 0.000 0.342 292 M C 0.138 176.488 176.300 0.084 0.000 1.171 292 M CA -0.321 55.014 55.300 0.059 0.000 1.098 292 M CB 1.480 34.113 32.600 0.056 0.000 1.559 292 M HN -0.293 nan 8.290 nan 0.000 0.459 293 K N 1.579 122.060 120.400 0.135 0.000 2.339 293 K HA 0.303 4.623 4.320 -0.000 0.000 0.286 293 K C -0.888 175.829 176.600 0.196 0.000 1.050 293 K CA -0.456 55.931 56.287 0.167 0.000 0.956 293 K CB 0.558 33.178 32.500 0.200 0.000 0.990 293 K HN 0.379 nan 8.250 nan 0.000 0.475 294 V N 2.926 122.930 119.914 0.150 0.000 2.715 294 V HA -0.072 4.048 4.120 -0.000 0.000 0.299 294 V C 0.878 177.080 176.094 0.180 0.000 1.054 294 V CA 0.417 62.797 62.300 0.133 0.000 1.077 294 V CB 1.147 33.043 31.823 0.122 0.000 0.972 294 V HN 0.910 nan 8.190 nan 0.000 0.484 295 D N 2.947 123.410 120.400 0.104 0.000 3.161 295 D HA 0.161 4.801 4.640 -0.000 0.000 0.287 295 D C 0.684 177.044 176.300 0.100 0.000 1.343 295 D CA 0.312 54.362 54.000 0.084 0.000 1.070 295 D CB 0.676 41.313 40.800 -0.271 0.000 1.188 295 D HN 0.379 nan 8.370 nan 0.000 0.409 296 R N -0.341 120.227 120.500 0.113 0.000 2.795 296 R HA 0.427 4.767 4.340 -0.000 0.000 0.275 296 R C -1.289 175.169 176.300 0.263 0.000 0.981 296 R CA -0.728 55.440 56.100 0.113 0.000 0.917 296 R CB 1.741 32.118 30.300 0.128 0.000 1.202 296 R HN 0.258 nan 8.270 nan 0.000 0.469 297 F N -0.355 119.734 119.950 0.232 0.000 2.540 297 F HA 0.830 5.357 4.527 -0.000 0.000 0.317 297 F C -0.845 175.107 175.800 0.252 0.000 1.104 297 F CA -1.115 56.932 58.000 0.077 0.000 0.913 297 F CB 1.145 40.135 39.000 -0.015 0.000 1.170 297 F HN 0.658 nan 8.300 nan 0.000 0.450 298 W N 1.939 123.309 121.300 0.116 0.000 2.959 298 W HA 0.924 5.584 4.660 -0.000 0.000 0.358 298 W C -2.011 174.557 176.519 0.082 0.000 1.228 298 W CA -1.681 55.699 57.345 0.058 0.000 1.183 298 W CB 1.074 30.516 29.460 -0.030 0.000 1.467 298 W HN 0.852 nan 8.180 nan 0.000 0.578 299 A N 0.794 123.772 122.820 0.263 0.000 2.587 299 A HA 0.974 5.294 4.320 -0.000 0.000 0.293 299 A C -0.740 176.984 177.584 0.233 0.000 1.087 299 A CA -0.387 51.734 52.037 0.139 0.000 0.692 299 A CB 1.382 20.438 19.000 0.093 0.000 1.291 299 A HN 1.881 nan 8.150 nan 0.000 0.407 300 G N -0.465 108.433 108.800 0.165 0.000 2.690 300 G HA2 0.577 4.537 3.960 -0.000 0.000 0.293 300 G HA3 0.577 4.537 3.960 -0.000 0.000 0.293 300 G C -1.499 173.453 174.900 0.088 0.000 1.399 300 G CA -0.667 44.533 45.100 0.167 0.000 0.890 300 G HN 0.723 nan 8.290 nan 0.000 0.485 301 L N 1.623 122.888 121.223 0.069 0.000 2.264 301 L HA 0.438 4.778 4.340 -0.000 0.000 0.287 301 L C 0.553 177.389 176.870 -0.057 0.000 1.039 301 L CA -0.721 54.088 54.840 -0.051 0.000 0.829 301 L CB 1.043 43.003 42.059 -0.165 0.000 1.211 301 L HN 0.356 nan 8.230 nan 0.000 0.427 302 R N 3.898 124.382 120.500 -0.027 0.000 2.442 302 R HA 0.201 4.540 4.340 -0.000 0.000 0.291 302 R C -2.281 174.069 176.300 0.082 0.000 1.069 302 R CA -1.521 54.603 56.100 0.039 0.000 1.022 302 R CB 0.230 30.521 30.300 -0.014 0.000 0.976 302 R HN 0.289 nan 8.270 nan 0.000 0.443 303 P HA 0.110 nan 4.420 nan 0.000 0.274 303 P C -0.415 177.060 177.300 0.292 0.000 1.470 303 P CA -0.263 62.931 63.100 0.157 0.000 1.001 303 P CB 1.140 32.928 31.700 0.146 0.000 1.332 304 G N 2.577 111.482 108.800 0.175 0.000 2.377 304 G HA2 0.571 4.531 3.960 -0.000 0.000 0.299 304 G HA3 0.571 4.531 3.960 -0.000 0.000 0.299 304 G C -0.249 174.578 174.900 -0.121 0.000 1.150 304 G CA -0.302 44.767 45.100 -0.052 0.000 0.847 304 G HN 0.436 nan 8.290 nan 0.000 0.501 305 T N -1.140 113.255 114.554 -0.265 0.000 2.926 305 T HA 0.401 4.751 4.350 -0.000 0.000 0.289 305 T C 1.271 175.789 174.700 -0.305 0.000 1.054 305 T CA -0.782 61.130 62.100 -0.312 0.000 1.015 305 T CB 2.154 70.803 68.868 -0.365 0.000 1.167 305 T HN 0.426 nan 8.240 nan 0.000 0.526 306 K N 0.413 120.658 120.400 -0.257 0.000 2.059 306 K HA -0.221 4.099 4.320 -0.000 0.000 0.212 306 K C 1.043 177.512 176.600 -0.218 0.000 1.050 306 K CA 2.558 58.720 56.287 -0.208 0.000 0.927 306 K CB -0.284 32.120 32.500 -0.160 0.000 0.714 306 K HN 0.824 nan 8.250 nan 0.000 0.447 307 D N -2.649 117.600 120.400 -0.251 0.000 2.440 307 D HA 0.148 4.788 4.640 -0.000 0.000 0.216 307 D C 0.762 176.880 176.300 -0.303 0.000 1.150 307 D CA 0.408 54.260 54.000 -0.247 0.000 0.832 307 D CB 0.584 41.252 40.800 -0.221 0.000 0.992 307 D HN 0.331 nan 8.370 nan 0.000 0.502 308 G N 0.202 108.785 108.800 -0.363 0.000 2.148 308 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.254 308 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.254 308 G C -0.024 174.656 174.900 -0.366 0.000 0.981 308 G CA 0.201 45.055 45.100 -0.409 0.000 0.670 308 G HN 0.327 nan 8.290 nan 0.000 0.528 309 K N 0.570 120.727 120.400 -0.404 0.000 2.259 309 K HA 0.587 4.907 4.320 -0.000 0.000 0.249 309 K C -2.405 173.957 176.600 -0.397 0.000 0.942 309 K CA -2.417 53.631 56.287 -0.399 0.000 0.816 309 K CB 2.330 34.604 32.500 -0.377 0.000 1.155 309 K HN 0.083 nan 8.250 nan 0.000 0.428 310 P HA 0.125 nan 4.420 nan 0.000 0.272 310 P C -0.794 176.300 177.300 -0.343 0.000 1.223 310 P CA -0.138 62.740 63.100 -0.370 0.000 0.784 310 P CB 0.273 31.551 31.700 -0.703 0.000 0.923 311 Y N 1.464 121.801 120.300 0.063 0.000 2.383 311 Y HA 0.417 4.967 4.550 -0.000 0.000 0.344 311 Y C 0.764 176.785 175.900 0.202 0.000 0.986 311 Y CA -0.149 58.045 58.100 0.158 0.000 1.175 311 Y CB 0.389 38.975 38.460 0.209 0.000 1.152 311 Y HN 0.069 nan 8.280 nan 0.000 0.511 312 I N 3.824 124.573 120.570 0.298 0.000 2.517 312 I HA 0.712 4.882 4.170 -0.000 0.000 0.280 312 I C 0.215 176.502 176.117 0.283 0.000 1.061 312 I CA -0.363 61.079 61.300 0.238 0.000 1.091 312 I CB 1.408 39.421 38.000 0.020 0.000 1.205 312 I HN 0.805 nan 8.210 nan 0.000 0.459 313 G N 4.907 113.888 108.800 0.302 0.000 2.356 313 G HA2 0.156 4.116 3.960 -0.000 0.000 0.288 313 G HA3 0.156 4.116 3.960 -0.000 0.000 0.288 313 G C -1.377 173.702 174.900 0.298 0.000 1.302 313 G CA -1.163 44.096 45.100 0.266 0.000 0.887 313 G HN 0.417 nan 8.290 nan 0.000 0.521 314 R N 0.248 120.896 120.500 0.248 0.000 2.594 314 R HA 0.248 4.588 4.340 -0.000 0.000 0.272 314 R C 0.164 176.669 176.300 0.341 0.000 1.074 314 R CA -0.738 55.515 56.100 0.255 0.000 1.105 314 R CB 0.474 30.892 30.300 0.196 0.000 1.008 314 R HN 0.608 nan 8.270 nan 0.000 0.472 315 H N 5.346 124.586 119.070 0.284 0.000 3.070 315 H HA -0.002 4.554 4.556 -0.000 0.000 0.313 315 H C -1.495 173.935 175.328 0.169 0.000 0.997 315 H CA -1.590 54.637 56.048 0.298 0.000 1.438 315 H CB 1.035 30.952 29.762 0.257 0.000 1.455 315 H HN 0.398 nan 8.280 nan 0.000 0.575 316 P HA -0.113 nan 4.420 nan 0.000 0.222 316 P C 0.468 177.946 177.300 0.297 0.000 1.147 316 P CA 1.072 64.312 63.100 0.233 0.000 0.790 316 P CB 0.555 32.319 31.700 0.106 0.000 0.780 317 E N -0.912 119.610 120.200 0.537 0.000 2.498 317 E HA 0.110 4.460 4.350 -0.000 0.000 0.203 317 E C -0.021 176.573 176.600 -0.009 0.000 1.013 317 E CA 0.284 56.807 56.400 0.205 0.000 0.927 317 E CB 0.433 30.252 29.700 0.199 0.000 1.012 317 E HN 0.199 nan 8.360 nan 0.000 0.482 318 D N 0.031 120.416 120.400 -0.025 0.000 2.369 318 D HA 0.016 4.656 4.640 -0.000 0.000 0.212 318 D C 0.298 176.608 176.300 0.016 0.000 1.326 318 D CA 0.004 53.943 54.000 -0.102 0.000 0.933 318 D CB 0.899 41.518 40.800 -0.301 0.000 1.516 318 D HN -0.135 nan 8.370 nan 0.000 0.557 319 S N 2.516 118.244 115.700 0.047 0.000 2.603 319 S HA 0.035 4.505 4.470 -0.000 0.000 0.220 319 S C 1.460 176.120 174.600 0.100 0.000 0.967 319 S CA -0.011 58.248 58.200 0.097 0.000 0.920 319 S CB 0.097 63.358 63.200 0.103 0.000 0.773 319 S HN 0.421 nan 8.310 nan 0.000 0.529 320 R N 0.366 120.867 120.500 0.002 0.000 2.276 320 R HA 0.325 4.665 4.340 -0.000 0.000 0.203 320 R C -0.098 176.194 176.300 -0.013 0.000 1.017 320 R CA 0.506 56.554 56.100 -0.086 0.000 1.010 320 R CB -0.148 30.021 30.300 -0.219 0.000 0.900 320 R HN 0.441 nan 8.270 nan 0.000 0.469 321 I N 1.432 121.989 120.570 -0.022 0.000 2.378 321 I HA 0.263 4.433 4.170 -0.000 0.000 0.291 321 I C -0.902 175.141 176.117 -0.122 0.000 0.992 321 I CA -0.779 60.450 61.300 -0.119 0.000 1.154 321 I CB 1.595 39.507 38.000 -0.146 0.000 1.315 321 I HN -0.153 nan 8.210 nan 0.000 0.448 322 L N 6.270 127.313 121.223 -0.299 0.000 2.333 322 L HA 0.621 4.961 4.340 -0.000 0.000 0.263 322 L C -1.085 175.469 176.870 -0.526 0.000 1.014 322 L CA -0.314 54.403 54.840 -0.206 0.000 0.820 322 L CB 1.742 43.789 42.059 -0.020 0.000 1.352 322 L HN 0.264 nan 8.230 nan 0.000 0.421 323 F N 0.508 120.496 119.950 0.063 0.000 2.551 323 F HA 0.782 5.309 4.527 -0.000 0.000 0.316 323 F C -0.004 175.915 175.800 0.199 0.000 1.089 323 F CA -0.790 57.272 58.000 0.103 0.000 0.915 323 F CB 2.188 41.278 39.000 0.149 0.000 1.186 323 F HN 0.380 nan 8.300 nan 0.000 0.456 324 A N 2.388 125.439 122.820 0.384 0.000 2.855 324 A HA 0.855 5.175 4.320 -0.000 0.000 0.313 324 A C -1.113 176.732 177.584 0.434 0.000 1.173 324 A CA -0.250 52.005 52.037 0.363 0.000 0.753 324 A CB 0.307 19.454 19.000 0.244 0.000 1.200 324 A HN 1.132 nan 8.150 nan 0.000 0.442 325 A N 0.136 123.251 122.820 0.492 0.000 2.566 325 A HA 0.827 5.147 4.320 -0.000 0.000 0.297 325 A C 0.399 178.289 177.584 0.511 0.000 1.059 325 A CA 0.022 52.349 52.037 0.483 0.000 0.691 325 A CB 0.804 20.047 19.000 0.405 0.000 1.282 325 A HN 2.411 nan 8.150 nan 0.000 0.401 326 G N 0.793 109.868 108.800 0.459 0.000 2.237 326 G HA2 -0.094 3.866 3.960 -0.000 0.000 0.153 326 G HA3 -0.094 3.866 3.960 -0.000 0.000 0.153 326 G C -0.286 174.719 174.900 0.175 0.000 1.039 326 G CA 0.157 45.517 45.100 0.434 0.000 0.719 326 G HN 1.254 nan 8.290 nan 0.000 0.491 327 H N 0.146 119.348 119.070 0.219 0.000 2.983 327 H HA 0.378 4.934 4.556 -0.000 0.000 0.222 327 H C 1.509 176.991 175.328 0.257 0.000 1.828 327 H CA -0.178 55.995 56.048 0.208 0.000 1.309 327 H CB -0.336 29.517 29.762 0.151 0.000 1.644 327 H HN 0.345 nan 8.280 nan 0.000 0.561 328 F N 1.612 121.649 119.950 0.146 0.000 2.474 328 F HA -0.449 4.078 4.527 -0.000 0.000 0.289 328 F C 1.636 177.510 175.800 0.123 0.000 1.218 328 F CA 2.183 60.246 58.000 0.104 0.000 1.385 328 F CB 0.055 39.090 39.000 0.058 0.000 0.850 328 F HN 0.323 nan 8.300 nan 0.000 0.566 329 R N -0.302 120.211 120.500 0.022 0.000 2.437 329 R HA 0.139 4.479 4.340 -0.000 0.000 0.257 329 R C -0.030 176.286 176.300 0.028 0.000 0.927 329 R CA 0.709 56.727 56.100 -0.136 0.000 1.078 329 R CB -0.121 30.063 30.300 -0.193 0.000 1.161 329 R HN 0.577 nan 8.270 nan 0.000 0.529 330 N N -1.871 116.911 118.700 0.136 0.000 2.390 330 N HA 0.042 4.782 4.740 -0.000 0.000 0.259 330 N C 0.945 176.533 175.510 0.130 0.000 1.395 330 N CA -0.146 52.972 53.050 0.113 0.000 0.852 330 N CB 0.470 39.027 38.487 0.117 0.000 1.371 330 N HN -0.013 nan 8.380 nan 0.000 0.491 331 G N 0.745 109.628 108.800 0.139 0.000 2.450 331 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.220 331 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.220 331 G C 1.122 176.001 174.900 -0.035 0.000 1.130 331 G CA 0.902 46.015 45.100 0.022 0.000 0.760 331 G HN 0.280 nan 8.290 nan 0.000 0.557 332 I N 0.461 121.044 120.570 0.021 0.000 2.233 332 I HA -0.014 4.156 4.170 -0.000 0.000 0.243 332 I C 2.568 178.753 176.117 0.114 0.000 1.093 332 I CA 0.503 61.839 61.300 0.059 0.000 1.380 332 I CB -1.362 36.658 38.000 0.033 0.000 1.067 332 I HN 0.153 nan 8.210 nan 0.000 0.413 333 L N 1.269 122.513 121.223 0.034 0.000 2.042 333 L HA -0.126 4.214 4.340 -0.000 0.000 0.210 333 L C 2.099 178.990 176.870 0.035 0.000 1.076 333 L CA 1.928 56.784 54.840 0.027 0.000 0.749 333 L CB -0.674 41.336 42.059 -0.082 0.000 0.893 333 L HN 0.150 nan 8.230 nan 0.000 0.432 334 L N -0.942 120.258 121.223 -0.037 0.000 2.591 334 L HA 0.122 4.462 4.340 -0.000 0.000 0.228 334 L C 2.417 179.194 176.870 -0.155 0.000 1.133 334 L CA 0.416 55.174 54.840 -0.137 0.000 0.880 334 L CB -0.699 41.389 42.059 0.048 0.000 1.033 334 L HN 0.330 nan 8.230 nan 0.000 0.450 335 A N 1.471 124.228 122.820 -0.106 0.000 1.877 335 A HA -0.103 4.217 4.320 -0.000 0.000 0.216 335 A C -0.138 177.358 177.584 -0.147 0.000 1.186 335 A CA 1.482 53.441 52.037 -0.129 0.000 0.620 335 A CB -1.579 17.398 19.000 -0.038 0.000 0.822 335 A HN 0.254 nan 8.150 nan 0.000 0.443 336 P HA -0.108 nan 4.420 nan 0.000 0.215 336 P C 1.713 178.833 177.300 -0.300 0.000 1.153 336 P CA 2.014 65.020 63.100 -0.156 0.000 0.853 336 P CB -0.142 31.357 31.700 -0.336 0.000 0.788 337 A N -1.002 121.568 122.820 -0.416 0.000 1.930 337 A HA -0.141 4.179 4.320 -0.000 0.000 0.217 337 A C 2.212 179.723 177.584 -0.122 0.000 1.175 337 A CA 2.209 53.959 52.037 -0.479 0.000 0.627 337 A CB -1.872 16.482 19.000 -1.078 0.000 0.815 337 A HN 0.152 nan 8.150 nan 0.000 0.443 338 T N -0.140 114.394 114.554 -0.034 0.000 2.708 338 T HA -0.062 4.288 4.350 -0.000 0.000 0.266 338 T C 1.983 176.706 174.700 0.038 0.000 1.037 338 T CA 1.518 63.711 62.100 0.154 0.000 1.146 338 T CB -0.663 68.300 68.868 0.159 0.000 0.865 338 T HN 0.571 nan 8.240 nan 0.000 0.435 339 G N 1.075 109.827 108.800 -0.080 0.000 2.418 339 G HA2 -0.040 3.920 3.960 -0.000 0.000 0.217 339 G HA3 -0.040 3.920 3.960 -0.000 0.000 0.217 339 G C 1.844 176.593 174.900 -0.251 0.000 1.158 339 G CA 0.899 45.948 45.100 -0.084 0.000 0.771 339 G HN 0.581 nan 8.290 nan 0.000 0.545 340 A N 0.318 122.818 122.820 -0.533 0.000 1.902 340 A HA 0.068 4.388 4.320 -0.000 0.000 0.217 340 A C 2.355 179.881 177.584 -0.097 0.000 1.181 340 A CA 1.674 53.421 52.037 -0.484 0.000 0.623 340 A CB -0.452 18.294 19.000 -0.422 0.000 0.818 340 A HN 0.406 nan 8.150 nan 0.000 0.443 341 L N -0.034 121.217 121.223 0.048 0.000 1.994 341 L HA -0.144 4.196 4.340 -0.000 0.000 0.208 341 L C 2.211 179.145 176.870 0.107 0.000 1.071 341 L CA 1.719 56.660 54.840 0.168 0.000 0.745 341 L CB -0.429 41.812 42.059 0.303 0.000 0.892 341 L HN 0.339 nan 8.230 nan 0.000 0.431 342 I N -0.963 119.656 120.570 0.081 0.000 2.163 342 I HA -0.311 3.859 4.170 -0.000 0.000 0.243 342 I C 2.725 178.853 176.117 0.019 0.000 1.085 342 I CA 1.749 63.085 61.300 0.060 0.000 1.347 342 I CB -1.505 36.526 38.000 0.052 0.000 1.044 342 I HN 0.371 nan 8.210 nan 0.000 0.408 343 S N 0.572 116.274 115.700 0.004 0.000 2.365 343 S HA -0.225 4.245 4.470 -0.000 0.000 0.225 343 S C 1.661 176.256 174.600 -0.008 0.000 1.039 343 S CA 1.929 60.125 58.200 -0.006 0.000 1.033 343 S CB -0.192 63.019 63.200 0.018 0.000 0.887 343 S HN 0.389 nan 8.310 nan 0.000 0.447 344 D N 0.964 121.371 120.400 0.013 0.000 2.178 344 D HA -0.026 4.614 4.640 -0.000 0.000 0.201 344 D C 1.935 178.253 176.300 0.030 0.000 0.980 344 D CA 0.687 54.704 54.000 0.029 0.000 0.842 344 D CB -0.322 40.513 40.800 0.057 0.000 0.948 344 D HN 0.387 nan 8.370 nan 0.000 0.472 345 L N 0.230 121.477 121.223 0.040 0.000 2.027 345 L HA -0.096 4.244 4.340 -0.000 0.000 0.206 345 L C 2.471 179.342 176.870 0.001 0.000 1.074 345 L CA 0.725 55.592 54.840 0.044 0.000 0.745 345 L CB -0.284 41.820 42.059 0.075 0.000 0.898 345 L HN 0.017 nan 8.230 nan 0.000 0.433 346 I N -0.557 119.970 120.570 -0.072 0.000 2.286 346 I HA -0.275 3.895 4.170 -0.000 0.000 0.248 346 I C 2.098 178.108 176.117 -0.179 0.000 1.115 346 I CA 1.060 62.212 61.300 -0.247 0.000 1.392 346 I CB -0.089 37.678 38.000 -0.389 0.000 1.065 346 I HN 0.298 nan 8.210 nan 0.000 0.418 347 M N 0.288 119.840 119.600 -0.080 0.000 2.628 347 M HA 0.046 4.526 4.480 -0.000 0.000 0.232 347 M C 0.338 176.642 176.300 0.006 0.000 1.128 347 M CA 0.434 55.716 55.300 -0.031 0.000 1.040 347 M CB -1.077 31.514 32.600 -0.015 0.000 1.608 347 M HN 0.263 nan 8.290 nan 0.000 0.507 348 N N 1.117 119.828 118.700 0.017 0.000 2.708 348 N HA -0.176 4.564 4.740 -0.000 0.000 0.251 348 N C -0.381 175.148 175.510 0.032 0.000 1.123 348 N CA 0.815 53.886 53.050 0.036 0.000 0.739 348 N CB -1.290 37.224 38.487 0.045 0.000 1.113 348 N HN 0.470 nan 8.380 nan 0.000 0.561 349 K N 1.239 121.656 120.400 0.029 0.000 2.258 349 K HA 0.119 4.439 4.320 -0.000 0.000 0.264 349 K C 0.483 177.103 176.600 0.032 0.000 1.007 349 K CA -0.382 55.922 56.287 0.029 0.000 0.941 349 K CB 0.466 32.984 32.500 0.030 0.000 0.966 349 K HN 0.119 nan 8.250 nan 0.000 0.480 350 E N 0.931 121.145 120.200 0.023 0.000 2.360 350 E HA 0.209 4.559 4.350 -0.000 0.000 0.269 350 E C -0.260 176.351 176.600 0.018 0.000 1.022 350 E CA -0.716 55.694 56.400 0.017 0.000 0.887 350 E CB 0.463 30.164 29.700 0.002 0.000 0.990 350 E HN 0.301 nan 8.360 nan 0.000 0.426 351 V N -0.362 119.564 119.914 0.020 0.000 3.074 351 V HA 0.487 4.607 4.120 -0.000 0.000 0.314 351 V C 0.002 176.069 176.094 -0.045 0.000 1.117 351 V CA -1.555 60.762 62.300 0.030 0.000 1.014 351 V CB 1.764 33.651 31.823 0.106 0.000 1.057 351 V HN 0.757 nan 8.190 nan 0.000 0.438 352 N N 1.978 120.597 118.700 -0.135 0.000 2.374 352 N HA -0.016 4.724 4.740 -0.000 0.000 0.269 352 N C 1.011 176.384 175.510 -0.228 0.000 1.310 352 N CA 0.026 52.850 53.050 -0.376 0.000 0.877 352 N CB 0.669 38.539 38.487 -1.027 0.000 1.096 352 N HN 0.738 nan 8.380 nan 0.000 0.484 353 Q N 2.124 121.809 119.800 -0.191 0.000 2.167 353 Q HA -0.131 4.209 4.340 -0.000 0.000 0.202 353 Q C 0.690 176.650 176.000 -0.066 0.000 0.970 353 Q CA 1.113 56.864 55.803 -0.086 0.000 0.855 353 Q CB 0.008 28.701 28.738 -0.075 0.000 0.911 353 Q HN 0.735 nan 8.270 nan 0.000 0.438 354 D N -0.482 119.821 120.400 -0.162 0.000 2.097 354 D HA -0.166 4.474 4.640 -0.000 0.000 0.195 354 D C 1.746 178.062 176.300 0.027 0.000 0.989 354 D CA 0.824 54.773 54.000 -0.085 0.000 0.827 354 D CB -0.132 40.592 40.800 -0.127 0.000 0.966 354 D HN 0.325 nan 8.370 nan 0.000 0.456 355 W N 0.994 122.240 121.300 -0.091 0.000 2.379 355 W HA -0.026 4.634 4.660 -0.000 0.000 0.307 355 W C 2.308 178.724 176.519 -0.171 0.000 1.200 355 W CA -0.242 56.975 57.345 -0.213 0.000 1.297 355 W CB -1.537 27.904 29.460 -0.032 0.000 1.140 355 W HN 0.015 nan 8.180 nan 0.000 0.507 356 L N 0.195 121.529 121.223 0.186 0.000 2.051 356 L HA -0.268 4.072 4.340 -0.000 0.000 0.214 356 L C 2.751 179.670 176.870 0.082 0.000 1.076 356 L CA 2.400 57.329 54.840 0.148 0.000 0.758 356 L CB -1.266 40.865 42.059 0.119 0.000 0.890 356 L HN 0.118 nan 8.230 nan 0.000 0.433 357 H N -0.832 118.212 119.070 -0.043 0.000 2.363 357 H HA -0.028 4.528 4.556 -0.000 0.000 0.301 357 H C 1.954 177.191 175.328 -0.152 0.000 1.074 357 H CA 1.237 57.244 56.048 -0.068 0.000 1.354 357 H CB 0.220 29.943 29.762 -0.066 0.000 1.397 357 H HN 0.441 nan 8.280 nan 0.000 0.516 358 A N 0.339 122.962 122.820 -0.328 0.000 2.024 358 A HA -0.129 4.191 4.320 -0.000 0.000 0.220 358 A C 1.494 178.678 177.584 -0.666 0.000 1.164 358 A CA 1.232 52.910 52.037 -0.599 0.000 0.643 358 A CB -0.864 17.632 19.000 -0.841 0.000 0.806 358 A HN 0.447 nan 8.150 nan 0.000 0.451 359 F N -0.041 119.845 119.950 -0.107 0.000 2.698 359 F HA 0.202 4.729 4.527 -0.000 0.000 0.304 359 F C 0.987 176.772 175.800 -0.024 0.000 1.108 359 F CA -0.809 57.124 58.000 -0.111 0.000 1.263 359 F CB 0.207 39.140 39.000 -0.112 0.000 1.013 359 F HN 0.125 nan 8.300 nan 0.000 0.532 360 R N 0.126 120.652 120.500 0.042 0.000 2.784 360 R HA 0.101 4.441 4.340 -0.000 0.000 0.266 360 R C 0.612 177.020 176.300 0.179 0.000 1.044 360 R CA -0.303 55.847 56.100 0.084 0.000 1.151 360 R CB 0.567 30.847 30.300 -0.033 0.000 1.037 360 R HN 0.062 nan 8.270 nan 0.000 0.478 361 I N 0.471 121.149 120.570 0.180 0.000 2.286 361 I HA -0.146 4.024 4.170 -0.000 0.000 0.245 361 I C 0.773 176.900 176.117 0.016 0.000 1.104 361 I CA 1.395 62.773 61.300 0.129 0.000 1.397 361 I CB -0.591 37.417 38.000 0.013 0.000 1.072 361 I HN 0.705 nan 8.210 nan 0.000 0.417 362 D N 2.111 122.514 120.400 0.004 0.000 2.522 362 D HA 0.122 4.762 4.640 -0.000 0.000 0.218 362 D C -0.211 176.076 176.300 -0.022 0.000 1.149 362 D CA -0.150 53.834 54.000 -0.026 0.000 0.981 362 D CB -0.017 40.775 40.800 -0.015 0.000 1.041 362 D HN 0.086 nan 8.370 nan 0.000 0.518 363 R N 3.633 124.125 120.500 -0.013 0.000 2.278 363 R HA 0.279 4.619 4.340 -0.000 0.000 0.322 363 R C 0.504 176.780 176.300 -0.040 0.000 1.058 363 R CA -0.594 55.484 56.100 -0.036 0.000 0.991 363 R CB 1.262 31.538 30.300 -0.039 0.000 1.140 363 R HN 0.152 nan 8.270 nan 0.000 0.518 364 K N 0.000 120.379 120.400 -0.035 0.000 2.780 364 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 364 K CA 0.000 56.266 56.287 -0.035 0.000 0.838 364 K CB 0.000 32.487 32.500 -0.022 0.000 1.064 364 K HN 0.000 nan 8.250 nan 0.000 0.543