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 3kzs_1_B DATA FIRST_RESID 28 DATA SEQUENCE KTYIPWSNGK LVVSEEGRYL KHENGTPFFW LGETGWLLPE RLNRDEAEYY DATA SEQUENCE LEQCKRRGYN VIQVQTLNNV PSXNIYGQYS XTDGYNFKNI NQKGVYGYWD DATA SEQUENCE HXDYIIRTAA KKGLYIGXVC IWGSPVSHGE XNVDQAKAYG KFLAERYKDE DATA SEQUENCE PNIIWFIGGD IRGDVKTAEW EALATSIKAI DKNHLXTFHP RGRTTSATWF DATA SEQUENCE NNAPWLDFNX FQSGHRRYGQ RFGDGDYPIE ENTEEDNWRF VERSXAXKPX DATA SEQUENCE KPVIDGEPIY EEIPHGLHDE NELLWKDYDV RRYAYWSVFA GSFGHTYGHN DATA SEQUENCE SIXQFIKPGV GGAYGAKKPW YDALNDPGYN QXKYLKNLXL TFPFFERVPD DATA SEQUENCE QSVIAGQNGE RYDRAIATRG NDYLXVYNYT GRPXEVDFSK ISGAKKNAWW DATA SEQUENCE YTTKDGKLEY IGEFDNGVHK FQHDSGYSSG NDHVLIVVDS SKDYVKKDCY DATA SEQUENCE QIDTHE 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 28 K HA 0.000 nan 4.320 nan 0.000 0.191 28 K C 0.000 176.590 176.600 -0.017 0.000 0.988 28 K CA 0.000 56.274 56.287 -0.022 0.000 0.838 28 K CB 0.000 32.489 32.500 -0.018 0.000 1.064 29 T N 2.039 116.574 114.554 -0.031 0.000 2.851 29 T HA 0.349 4.699 4.350 -0.000 0.000 0.298 29 T C -0.029 174.645 174.700 -0.043 0.000 0.977 29 T CA -0.024 62.058 62.100 -0.029 0.000 1.126 29 T CB 0.109 68.947 68.868 -0.051 0.000 0.916 29 T HN 0.493 nan 8.240 nan 0.000 0.529 30 Y N 4.831 125.049 120.300 -0.136 0.000 2.465 30 Y HA 0.323 4.873 4.550 -0.000 0.000 0.331 30 Y C -0.421 175.310 175.900 -0.282 0.000 1.102 30 Y CA -1.006 56.989 58.100 -0.174 0.000 1.358 30 Y CB 0.198 38.583 38.460 -0.125 0.000 1.213 30 Y HN 0.377 nan 8.280 nan 0.000 0.525 31 I N 10.299 130.243 120.570 -1.042 0.000 2.359 31 I HA 0.208 4.378 4.170 -0.000 0.000 0.284 31 I C -1.859 173.308 176.117 -1.584 0.000 1.018 31 I CA -2.735 57.792 61.300 -1.288 0.000 1.173 31 I CB 1.121 38.486 38.000 -1.058 0.000 1.326 31 I HN 0.556 nan 8.210 nan 0.000 0.462 32 P HA -0.149 nan 4.420 nan 0.000 0.215 32 P C 1.348 178.266 177.300 -0.637 0.000 1.157 32 P CA 1.740 64.428 63.100 -0.687 0.000 0.868 32 P CB -0.043 31.816 31.700 0.265 0.000 0.788 33 W N -0.058 121.080 121.300 -0.270 0.000 2.961 33 W HA 0.084 4.744 4.660 -0.000 0.000 0.240 33 W C 1.581 177.984 176.519 -0.194 0.000 1.305 33 W CA 0.632 57.885 57.345 -0.154 0.000 1.465 33 W CB -2.024 27.377 29.460 -0.098 0.000 1.135 33 W HN -0.042 nan 8.180 nan 0.000 0.688 34 S N 0.216 115.656 115.700 -0.433 0.000 2.474 34 S HA -0.162 4.308 4.470 -0.000 0.000 0.235 34 S C 1.412 175.904 174.600 -0.180 0.000 0.997 34 S CA 1.000 59.033 58.200 -0.278 0.000 0.949 34 S CB -0.677 62.303 63.200 -0.367 0.000 0.766 34 S HN 0.395 nan 8.310 nan 0.000 0.517 35 N N 1.747 120.293 118.700 -0.257 0.000 2.336 35 N HA 0.298 5.038 4.740 -0.000 0.000 0.189 35 N C 0.930 176.446 175.510 0.009 0.000 1.113 35 N CA 0.845 53.805 53.050 -0.150 0.000 0.858 35 N CB 0.704 39.026 38.487 -0.275 0.000 0.970 35 N HN 0.672 nan 8.380 nan 0.000 0.471 36 G N 0.762 109.599 108.800 0.062 0.000 2.408 36 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.682 36 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.682 36 G C -1.092 173.982 174.900 0.291 0.000 1.303 36 G CA -0.933 44.264 45.100 0.161 0.000 0.966 36 G HN 0.098 nan 8.290 nan 0.000 0.560 37 K N -0.630 119.895 120.400 0.208 0.000 2.230 37 K HA 0.467 4.787 4.320 -0.000 0.000 0.253 37 K C 0.623 177.323 176.600 0.167 0.000 1.008 37 K CA -0.269 56.133 56.287 0.191 0.000 0.910 37 K CB 0.485 33.041 32.500 0.094 0.000 0.994 37 K HN 0.403 nan 8.250 nan 0.000 0.495 38 L N 1.776 123.041 121.223 0.071 0.000 2.380 38 L HA 0.221 4.561 4.340 -0.000 0.000 0.273 38 L C -0.454 176.410 176.870 -0.011 0.000 1.138 38 L CA -0.480 54.302 54.840 -0.097 0.000 0.832 38 L CB 0.778 42.685 42.059 -0.253 0.000 1.124 38 L HN 0.280 nan 8.230 nan 0.000 0.454 39 V N 3.159 123.064 119.914 -0.015 0.000 2.841 39 V HA 0.287 4.407 4.120 -0.000 0.000 0.310 39 V C -0.119 175.986 176.094 0.020 0.000 1.090 39 V CA -0.845 61.469 62.300 0.023 0.000 0.930 39 V CB 2.305 34.147 31.823 0.033 0.000 1.014 39 V HN 0.352 nan 8.190 nan 0.000 0.425 40 V N 2.799 122.730 119.914 0.028 0.000 2.479 40 V HA 0.153 4.273 4.120 -0.000 0.000 0.281 40 V C 0.993 177.110 176.094 0.039 0.000 1.031 40 V CA 0.525 62.837 62.300 0.021 0.000 1.038 40 V CB 1.238 33.077 31.823 0.027 0.000 0.981 40 V HN 1.004 nan 8.190 nan 0.000 0.478 41 S N 3.201 118.954 115.700 0.089 0.000 2.580 41 S HA -0.004 4.466 4.470 -0.000 0.000 0.266 41 S C 1.442 176.061 174.600 0.031 0.000 1.354 41 S CA -0.053 58.184 58.200 0.060 0.000 1.008 41 S CB 0.704 64.031 63.200 0.211 0.000 0.898 41 S HN 0.933 nan 8.310 nan 0.000 0.555 42 E N 1.518 121.705 120.200 -0.021 0.000 2.085 42 E HA -0.197 4.153 4.350 -0.000 0.000 0.194 42 E C 1.632 178.248 176.600 0.027 0.000 0.994 42 E CA 1.750 58.147 56.400 -0.005 0.000 0.801 42 E CB -0.342 29.341 29.700 -0.028 0.000 0.743 42 E HN 0.835 nan 8.360 nan 0.000 0.453 43 E N 0.302 120.542 120.200 0.066 0.000 2.472 43 E HA -0.082 4.268 4.350 -0.000 0.000 0.200 43 E C 1.223 177.840 176.600 0.030 0.000 1.046 43 E CA 1.088 57.531 56.400 0.071 0.000 0.871 43 E CB -0.753 29.030 29.700 0.138 0.000 0.806 43 E HN 0.347 nan 8.360 nan 0.000 0.533 44 G N 1.407 110.220 108.800 0.022 0.000 2.160 44 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.251 44 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.251 44 G C 1.008 175.860 174.900 -0.080 0.000 1.008 44 G CA 0.581 45.672 45.100 -0.015 0.000 0.724 44 G HN 0.433 nan 8.290 nan 0.000 0.514 45 R N -1.967 118.431 120.500 -0.170 0.000 2.225 45 R HA 0.334 4.674 4.340 -0.000 0.000 0.194 45 R C 0.346 176.228 176.300 -0.696 0.000 0.949 45 R CA 0.614 56.394 56.100 -0.532 0.000 1.088 45 R CB 0.496 30.240 30.300 -0.927 0.000 1.106 45 R HN 0.428 nan 8.270 nan 0.000 0.566 46 Y N 0.049 120.449 120.300 0.166 0.000 2.633 46 Y HA 0.492 5.042 4.550 -0.000 0.000 0.339 46 Y C -0.116 175.862 175.900 0.131 0.000 1.045 46 Y CA -1.142 57.083 58.100 0.209 0.000 1.098 46 Y CB 1.125 39.820 38.460 0.391 0.000 1.296 46 Y HN -0.234 nan 8.280 nan 0.000 0.494 47 L N 1.958 123.345 121.223 0.274 0.000 2.334 47 L HA 0.618 4.958 4.340 -0.000 0.000 0.275 47 L C -0.567 176.511 176.870 0.346 0.000 1.036 47 L CA -0.854 54.063 54.840 0.129 0.000 0.807 47 L CB 1.805 43.821 42.059 -0.072 0.000 1.231 47 L HN 0.713 nan 8.230 nan 0.000 0.438 48 K N 0.159 120.688 120.400 0.214 0.000 2.495 48 K HA 0.553 4.873 4.320 -0.000 0.000 0.268 48 K C -1.083 175.512 176.600 -0.009 0.000 1.008 48 K CA -1.025 55.395 56.287 0.222 0.000 0.882 48 K CB 1.833 34.509 32.500 0.293 0.000 1.443 48 K HN 0.367 nan 8.250 nan 0.000 0.447 49 H N 0.803 119.981 119.070 0.181 0.000 2.495 49 H HA 0.093 4.649 4.556 -0.000 0.000 0.350 49 H C 0.423 175.805 175.328 0.090 0.000 1.202 49 H CA -0.229 55.893 56.048 0.123 0.000 1.322 49 H CB 1.585 31.430 29.762 0.138 0.000 1.544 49 H HN 0.787 nan 8.280 nan 0.000 0.565 50 E N 0.787 121.108 120.200 0.202 0.000 2.114 50 E HA -0.242 4.108 4.350 -0.000 0.000 0.199 50 E C 1.242 177.900 176.600 0.097 0.000 1.008 50 E CA 1.644 58.113 56.400 0.115 0.000 0.810 50 E CB 0.037 29.795 29.700 0.096 0.000 0.739 50 E HN 0.535 nan 8.360 nan 0.000 0.456 51 N N -0.412 118.360 118.700 0.120 0.000 2.449 51 N HA -0.015 4.725 4.740 -0.000 0.000 0.191 51 N C 1.018 176.583 175.510 0.091 0.000 1.161 51 N CA 1.044 54.146 53.050 0.087 0.000 0.863 51 N CB 0.601 39.131 38.487 0.072 0.000 0.980 51 N HN 0.229 nan 8.380 nan 0.000 0.458 52 G N -1.393 107.471 108.800 0.108 0.000 2.194 52 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.236 52 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.236 52 G C 0.034 175.069 174.900 0.226 0.000 0.987 52 G CA 0.268 45.420 45.100 0.087 0.000 0.635 52 G HN 0.468 nan 8.290 nan 0.000 0.520 53 T N 3.883 118.594 114.554 0.262 0.000 2.888 53 T HA 0.452 4.802 4.350 -0.000 0.000 0.301 53 T C -2.060 172.856 174.700 0.359 0.000 1.001 53 T CA -0.173 62.105 62.100 0.296 0.000 1.147 53 T CB 1.457 70.495 68.868 0.284 0.000 0.931 53 T HN 0.152 nan 8.240 nan 0.000 0.541 54 P HA 0.182 nan 4.420 nan 0.000 0.268 54 P C -0.878 176.369 177.300 -0.088 0.000 1.205 54 P CA -0.359 62.545 63.100 -0.327 0.000 0.771 54 P CB 0.266 31.148 31.700 -1.363 0.000 0.858 55 F N 4.521 124.345 119.950 -0.211 0.000 2.434 55 F HA 0.425 4.952 4.527 -0.000 0.000 0.367 55 F C -1.166 174.715 175.800 0.135 0.000 1.093 55 F CA -1.411 56.573 58.000 -0.026 0.000 1.085 55 F CB 0.028 38.928 39.000 -0.166 0.000 1.322 55 F HN 0.089 nan 8.300 nan 0.000 0.452 56 F N 7.433 127.166 119.950 -0.362 0.000 2.439 56 F HA 0.201 4.728 4.527 -0.000 0.000 0.356 56 F C -0.269 175.307 175.800 -0.373 0.000 1.161 56 F CA -0.698 57.232 58.000 -0.116 0.000 1.151 56 F CB 0.158 39.166 39.000 0.013 0.000 1.222 56 F HN 0.536 nan 8.300 nan 0.000 0.558 57 W N 9.349 130.092 121.300 -0.928 0.000 2.469 57 W HA 0.269 4.929 4.660 -0.000 0.000 0.321 57 W C -1.850 174.356 176.519 -0.521 0.000 1.415 57 W CA -0.794 56.137 57.345 -0.690 0.000 1.308 57 W CB 0.739 30.094 29.460 -0.176 0.000 1.368 57 W HN 0.463 nan 8.180 nan 0.000 0.546 58 L N 7.844 129.106 121.223 0.065 0.000 2.401 58 L HA 0.550 4.890 4.340 -0.000 0.000 0.263 58 L C 0.306 177.344 176.870 0.281 0.000 1.004 58 L CA -0.170 54.808 54.840 0.230 0.000 0.881 58 L CB 0.891 43.032 42.059 0.137 0.000 1.219 58 L HN 0.474 nan 8.230 nan 0.000 0.441 59 G N 2.383 111.424 108.800 0.402 0.000 2.425 59 G HA2 0.480 4.440 3.960 -0.000 0.000 0.302 59 G HA3 0.480 4.440 3.960 -0.000 0.000 0.302 59 G C -0.897 174.160 174.900 0.261 0.000 1.159 59 G CA -0.280 44.992 45.100 0.286 0.000 0.865 59 G HN 0.436 nan 8.290 nan 0.000 0.515 60 E N -0.133 120.064 120.200 -0.006 0.000 2.244 60 E HA 0.460 4.810 4.350 -0.000 0.000 0.266 60 E C -0.753 175.716 176.600 -0.219 0.000 0.914 60 E CA -0.539 55.727 56.400 -0.223 0.000 0.794 60 E CB 1.983 31.373 29.700 -0.517 0.000 1.210 60 E HN 0.278 nan 8.360 nan 0.000 0.414 61 T N 1.584 115.936 114.554 -0.337 0.000 2.853 61 T HA 0.464 4.814 4.350 -0.000 0.000 0.317 61 T C 0.249 174.574 174.700 -0.625 0.000 1.059 61 T CA -0.545 61.146 62.100 -0.681 0.000 0.954 61 T CB 0.681 68.973 68.868 -0.960 0.000 0.994 61 T HN 0.428 nan 8.240 nan 0.000 0.479 62 G N 1.191 109.731 108.800 -0.434 0.000 4.699 62 G HA2 0.270 4.230 3.960 -0.000 0.000 0.308 62 G HA3 0.270 4.230 3.960 -0.000 0.000 0.308 62 G C 0.724 175.597 174.900 -0.044 0.000 1.399 62 G CA -0.789 44.177 45.100 -0.224 0.000 1.221 62 G HN 0.868 nan 8.290 nan 0.000 0.596 63 W N 0.249 121.448 121.300 -0.170 0.000 2.302 63 W HA -0.137 4.523 4.660 -0.000 0.000 0.320 63 W C 1.725 178.172 176.519 -0.120 0.000 1.241 63 W CA 0.355 57.587 57.345 -0.187 0.000 1.264 63 W CB 0.053 29.330 29.460 -0.305 0.000 1.154 63 W HN 0.233 nan 8.180 nan 0.000 0.483 64 L N 0.902 122.258 121.223 0.221 0.000 2.783 64 L HA 0.046 4.386 4.340 -0.000 0.000 0.236 64 L C 1.786 178.671 176.870 0.026 0.000 1.225 64 L CA -0.610 54.309 54.840 0.131 0.000 1.026 64 L CB -0.474 41.643 42.059 0.097 0.000 1.314 64 L HN 0.081 nan 8.230 nan 0.000 0.489 65 L N 1.970 123.162 121.223 -0.052 0.000 2.012 65 L HA -0.060 4.280 4.340 -0.000 0.000 0.210 65 L C -0.560 176.091 176.870 -0.365 0.000 1.073 65 L CA 2.290 56.805 54.840 -0.542 0.000 0.748 65 L CB -1.287 40.530 42.059 -0.402 0.000 0.891 65 L HN 0.124 nan 8.230 nan 0.000 0.431 66 P HA -0.089 nan 4.420 nan 0.000 0.221 66 P C 1.010 178.187 177.300 -0.205 0.000 1.150 66 P CA 1.321 64.281 63.100 -0.234 0.000 0.800 66 P CB 0.117 31.701 31.700 -0.192 0.000 0.787 67 E N -1.374 118.753 120.200 -0.122 0.000 2.276 67 E HA 0.088 4.438 4.350 -0.000 0.000 0.193 67 E C 1.844 178.376 176.600 -0.113 0.000 0.983 67 E CA 0.617 56.978 56.400 -0.065 0.000 0.861 67 E CB -0.049 29.650 29.700 -0.000 0.000 0.817 67 E HN 0.156 nan 8.360 nan 0.000 0.485 68 R N -0.584 119.810 120.500 -0.177 0.000 2.394 68 R HA 0.320 4.660 4.340 -0.000 0.000 0.220 68 R C -0.024 176.107 176.300 -0.282 0.000 0.887 68 R CA -0.037 55.946 56.100 -0.196 0.000 1.034 68 R CB 0.772 30.995 30.300 -0.128 0.000 1.179 68 R HN 0.055 nan 8.270 nan 0.000 0.561 69 L N 2.654 123.651 121.223 -0.375 0.000 2.322 69 L HA 0.278 4.618 4.340 -0.000 0.000 0.279 69 L C -0.142 176.658 176.870 -0.117 0.000 1.036 69 L CA -1.011 53.624 54.840 -0.341 0.000 0.807 69 L CB 1.241 42.942 42.059 -0.598 0.000 1.226 69 L HN 0.124 nan 8.230 nan 0.000 0.433 70 N N 1.674 120.296 118.700 -0.130 0.000 2.418 70 N HA 0.239 4.979 4.740 -0.000 0.000 0.283 70 N C 0.652 176.303 175.510 0.236 0.000 1.267 70 N CA -0.510 52.466 53.050 -0.123 0.000 0.975 70 N CB 0.486 38.800 38.487 -0.288 0.000 1.167 70 N HN 0.348 nan 8.380 nan 0.000 0.581 71 R N -0.957 119.733 120.500 0.318 0.000 2.073 71 R HA -0.088 4.252 4.340 -0.000 0.000 0.234 71 R C 0.886 177.344 176.300 0.264 0.000 1.134 71 R CA 1.787 58.031 56.100 0.240 0.000 0.952 71 R CB -0.385 29.772 30.300 -0.238 0.000 0.850 71 R HN 0.611 nan 8.270 nan 0.000 0.433 72 D N 0.516 121.013 120.400 0.161 0.000 2.097 72 D HA -0.152 4.488 4.640 -0.000 0.000 0.195 72 D C 1.785 178.219 176.300 0.225 0.000 0.989 72 D CA 1.302 55.398 54.000 0.160 0.000 0.827 72 D CB -0.173 40.675 40.800 0.081 0.000 0.966 72 D HN 0.341 nan 8.370 nan 0.000 0.456 73 E N 0.728 121.054 120.200 0.210 0.000 2.077 73 E HA -0.113 4.237 4.350 -0.000 0.000 0.193 73 E C 2.128 178.883 176.600 0.259 0.000 0.989 73 E CA 0.980 57.567 56.400 0.312 0.000 0.800 73 E CB -0.060 29.779 29.700 0.231 0.000 0.746 73 E HN 0.188 nan 8.360 nan 0.000 0.452 74 A N 1.711 124.619 122.820 0.145 0.000 1.877 74 A HA -0.250 4.070 4.320 -0.000 0.000 0.216 74 A C 2.182 179.882 177.584 0.194 0.000 1.186 74 A CA 1.498 53.591 52.037 0.094 0.000 0.620 74 A CB -0.431 18.638 19.000 0.116 0.000 0.822 74 A HN 0.151 nan 8.150 nan 0.000 0.443 75 E N -1.076 119.278 120.200 0.257 0.000 2.110 75 E HA -0.226 4.124 4.350 -0.000 0.000 0.193 75 E C 1.812 178.561 176.600 0.249 0.000 0.988 75 E CA 1.666 58.192 56.400 0.209 0.000 0.804 75 E CB -0.392 29.454 29.700 0.244 0.000 0.745 75 E HN 0.692 nan 8.360 nan 0.000 0.458 76 Y N 0.426 120.845 120.300 0.199 0.000 2.163 76 Y HA -0.263 4.287 4.550 -0.000 0.000 0.288 76 Y C 2.264 178.339 175.900 0.292 0.000 1.136 76 Y CA 1.969 60.205 58.100 0.226 0.000 1.147 76 Y CB -1.036 37.582 38.460 0.264 0.000 0.987 76 Y HN 0.138 nan 8.280 nan 0.000 0.509 77 Y N 0.378 120.772 120.300 0.156 0.000 2.128 77 Y HA -0.272 4.278 4.550 -0.000 0.000 0.284 77 Y C 2.040 177.946 175.900 0.010 0.000 1.154 77 Y CA 2.172 60.320 58.100 0.079 0.000 1.149 77 Y CB -0.720 37.733 38.460 -0.013 0.000 0.976 77 Y HN 0.177 nan 8.280 nan 0.000 0.505 78 L N -0.032 121.122 121.223 -0.114 0.000 2.093 78 L HA -0.163 4.177 4.340 -0.000 0.000 0.208 78 L C 2.491 179.271 176.870 -0.149 0.000 1.085 78 L CA 1.701 56.422 54.840 -0.198 0.000 0.755 78 L CB -0.583 41.444 42.059 -0.054 0.000 0.904 78 L HN 0.214 nan 8.230 nan 0.000 0.435 79 E N -0.053 120.103 120.200 -0.074 0.000 2.047 79 E HA -0.215 4.135 4.350 -0.000 0.000 0.191 79 E C 2.236 178.785 176.600 -0.085 0.000 0.987 79 E CA 1.230 57.605 56.400 -0.041 0.000 0.799 79 E CB -0.007 29.717 29.700 0.040 0.000 0.752 79 E HN 0.271 nan 8.360 nan 0.000 0.449 80 Q N -0.290 119.407 119.800 -0.172 0.000 2.170 80 Q HA -0.113 4.227 4.340 -0.000 0.000 0.203 80 Q C 2.471 178.435 176.000 -0.061 0.000 0.976 80 Q CA 1.333 57.050 55.803 -0.144 0.000 0.858 80 Q CB -0.798 27.780 28.738 -0.267 0.000 0.907 80 Q HN 0.406 nan 8.270 nan 0.000 0.433 81 C N 0.859 120.073 119.300 -0.143 0.000 2.446 81 C HA -0.076 4.384 4.460 -0.000 0.000 0.277 81 C C 2.728 177.734 174.990 0.026 0.000 1.275 81 C CA 0.558 59.540 59.018 -0.060 0.000 1.727 81 C CB -0.653 26.905 27.740 -0.302 0.000 2.010 81 C HN 0.525 nan 8.230 nan 0.000 0.486 82 K N 0.841 121.219 120.400 -0.035 0.000 2.032 82 K HA -0.166 4.154 4.320 -0.000 0.000 0.209 82 K C 2.141 178.716 176.600 -0.041 0.000 1.048 82 K CA 1.455 57.732 56.287 -0.017 0.000 0.927 82 K CB -0.246 32.242 32.500 -0.020 0.000 0.712 82 K HN 0.465 nan 8.250 nan 0.000 0.441 83 R N -0.045 120.425 120.500 -0.050 0.000 2.241 83 R HA -0.056 4.284 4.340 -0.000 0.000 0.224 83 R C 1.644 177.873 176.300 -0.119 0.000 1.101 83 R CA 0.976 57.038 56.100 -0.064 0.000 0.995 83 R CB -0.017 30.259 30.300 -0.041 0.000 0.870 83 R HN 0.171 nan 8.270 nan 0.000 0.463 84 R N -0.820 119.584 120.500 -0.160 0.000 2.468 84 R HA 0.144 4.484 4.340 -0.000 0.000 0.280 84 R C 0.702 176.717 176.300 -0.474 0.000 0.963 84 R CA 0.451 56.364 56.100 -0.313 0.000 1.083 84 R CB 1.183 31.240 30.300 -0.404 0.000 1.200 84 R HN 0.332 nan 8.270 nan 0.000 0.541 85 G N 0.139 108.748 108.800 -0.318 0.000 2.194 85 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.236 85 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.236 85 G C -0.182 174.537 174.900 -0.302 0.000 0.987 85 G CA -0.397 44.512 45.100 -0.318 0.000 0.635 85 G HN 0.245 nan 8.290 nan 0.000 0.520 86 Y N 1.413 121.649 120.300 -0.108 0.000 2.497 86 Y HA 0.370 4.920 4.550 -0.000 0.000 0.334 86 Y C 1.484 177.381 175.900 -0.005 0.000 1.199 86 Y CA 0.531 58.595 58.100 -0.060 0.000 1.425 86 Y CB 0.731 39.139 38.460 -0.087 0.000 1.291 86 Y HN 0.338 nan 8.280 nan 0.000 0.562 87 N N -1.018 117.783 118.700 0.169 0.000 2.143 87 N HA 0.164 4.904 4.740 -0.000 0.000 0.222 87 N C -1.294 174.366 175.510 0.251 0.000 1.264 87 N CA 0.103 53.297 53.050 0.239 0.000 0.897 87 N CB 0.495 39.178 38.487 0.327 0.000 1.092 87 N HN 0.229 nan 8.380 nan 0.000 0.516 88 V N 1.747 121.684 119.914 0.039 0.000 2.623 88 V HA 0.457 4.577 4.120 -0.000 0.000 0.304 88 V C -1.089 174.952 176.094 -0.089 0.000 1.054 88 V CA -0.761 61.462 62.300 -0.129 0.000 0.882 88 V CB 2.245 33.630 31.823 -0.731 0.000 1.002 88 V HN 0.032 nan 8.190 nan 0.000 0.424 89 I N 4.067 124.590 120.570 -0.079 0.000 2.354 89 I HA 0.422 4.592 4.170 -0.000 0.000 0.286 89 I C 0.121 176.141 176.117 -0.162 0.000 1.007 89 I CA -0.445 60.806 61.300 -0.082 0.000 1.167 89 I CB 1.563 39.558 38.000 -0.010 0.000 1.320 89 I HN 0.698 nan 8.210 nan 0.000 0.458 90 Q N 5.382 125.031 119.800 -0.252 0.000 2.267 90 Q HA 0.568 4.908 4.340 -0.000 0.000 0.255 90 Q C -0.279 175.546 176.000 -0.292 0.000 0.923 90 Q CA -0.453 55.112 55.803 -0.397 0.000 0.925 90 Q CB 2.421 30.837 28.738 -0.536 0.000 1.195 90 Q HN 0.590 nan 8.270 nan 0.000 0.417 91 V N -0.343 119.534 119.914 -0.062 0.000 3.007 91 V HA 0.392 4.512 4.120 -0.000 0.000 0.311 91 V C -0.953 175.321 176.094 0.301 0.000 1.120 91 V CA -1.185 61.197 62.300 0.137 0.000 0.980 91 V CB 2.103 33.929 31.823 0.004 0.000 1.033 91 V HN 0.727 nan 8.190 nan 0.000 0.429 92 Q N 1.669 121.639 119.800 0.282 0.000 2.406 92 Q HA 0.296 4.636 4.340 -0.000 0.000 0.242 92 Q C 0.861 176.964 176.000 0.172 0.000 1.036 92 Q CA -0.133 55.773 55.803 0.171 0.000 0.904 92 Q CB 1.427 30.120 28.738 -0.076 0.000 1.244 92 Q HN 0.947 nan 8.270 nan 0.000 0.478 93 T N 1.983 116.686 114.554 0.247 0.000 2.665 93 T HA -0.111 4.239 4.350 -0.000 0.000 0.268 93 T C 0.631 175.516 174.700 0.309 0.000 1.035 93 T CA 1.217 63.496 62.100 0.299 0.000 1.151 93 T CB 0.107 69.261 68.868 0.476 0.000 0.862 93 T HN 0.382 nan 8.240 nan 0.000 0.438 94 L N 1.815 123.226 121.223 0.313 0.000 2.408 94 L HA 0.425 4.765 4.340 -0.000 0.000 0.268 94 L C 0.516 177.486 176.870 0.168 0.000 0.986 94 L CA -0.878 54.085 54.840 0.205 0.000 0.820 94 L CB 2.018 44.188 42.059 0.186 0.000 1.303 94 L HN 0.044 nan 8.230 nan 0.000 0.411 95 N N 0.827 119.575 118.700 0.079 0.000 2.368 95 N HA 0.058 4.798 4.740 -0.000 0.000 0.178 95 N C -0.125 175.420 175.510 0.059 0.000 1.076 95 N CA -0.023 53.044 53.050 0.028 0.000 0.889 95 N CB 0.268 38.694 38.487 -0.102 0.000 1.040 95 N HN 0.642 nan 8.380 nan 0.000 0.463 96 N N -1.450 117.270 118.700 0.033 0.000 2.774 96 N HA 0.529 5.269 4.740 -0.000 0.000 0.264 96 N C -1.942 173.555 175.510 -0.022 0.000 1.415 96 N CA -0.854 52.203 53.050 0.013 0.000 0.815 96 N CB 2.956 41.436 38.487 -0.011 0.000 1.514 96 N HN -0.257 nan 8.380 nan 0.000 0.523 97 V N 2.122 122.015 119.914 -0.036 0.000 2.357 97 V HA 0.440 4.560 4.120 -0.000 0.000 0.281 97 V C -1.944 174.083 176.094 -0.111 0.000 1.015 97 V CA -0.975 61.269 62.300 -0.093 0.000 0.827 97 V CB 0.636 32.431 31.823 -0.047 0.000 1.018 97 V HN 0.633 nan 8.190 nan 0.000 0.432 98 P HA 0.517 nan 4.420 nan 0.000 0.279 98 P C -0.172 177.073 177.300 -0.092 0.000 1.276 98 P CA -0.297 62.706 63.100 -0.160 0.000 0.801 98 P CB 1.429 33.024 31.700 -0.175 0.000 1.127 102 I N -0.523 119.928 120.570 -0.198 0.000 2.567 102 I HA -0.134 4.036 4.170 -0.000 0.000 0.257 102 I C 0.493 176.412 176.117 -0.331 0.000 1.184 102 I CA 1.208 62.328 61.300 -0.300 0.000 1.451 102 I CB -0.054 37.684 38.000 -0.437 0.000 1.089 102 I HN 0.512 nan 8.210 nan 0.000 0.441 103 Y N 1.004 121.208 120.300 -0.159 0.000 2.546 103 Y HA 0.229 4.779 4.550 -0.000 0.000 0.287 103 Y C 1.692 177.526 175.900 -0.109 0.000 1.158 103 Y CA 0.570 58.593 58.100 -0.128 0.000 1.307 103 Y CB -0.154 38.229 38.460 -0.129 0.000 1.036 103 Y HN 0.307 nan 8.280 nan 0.000 0.532 104 G N 0.238 109.030 108.800 -0.012 0.000 2.171 104 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.238 104 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.238 104 G C -0.251 174.568 174.900 -0.136 0.000 1.039 104 G CA -0.417 44.624 45.100 -0.097 0.000 0.759 104 G HN 0.186 nan 8.290 nan 0.000 0.501 105 Q N -0.749 119.015 119.800 -0.061 0.000 2.274 105 Q HA 0.558 4.898 4.340 -0.000 0.000 0.260 105 Q C -0.369 175.625 176.000 -0.009 0.000 0.974 105 Q CA -0.644 55.147 55.803 -0.021 0.000 0.876 105 Q CB 1.359 30.138 28.738 0.067 0.000 1.297 105 Q HN 0.350 nan 8.270 nan 0.000 0.446 106 Y N 0.316 120.636 120.300 0.032 0.000 2.301 106 Y HA 0.110 4.660 4.550 0.000 0.000 0.325 106 Y C 1.301 177.092 175.900 -0.181 0.000 1.203 106 Y CA -0.151 57.901 58.100 -0.081 0.000 1.255 106 Y CB 0.996 39.405 38.460 -0.086 0.000 1.232 106 Y HN 0.570 nan 8.280 nan 0.000 0.501 110 D N 0.500 120.731 120.400 -0.282 0.000 3.629 110 D HA 0.462 5.102 4.640 -0.000 0.000 0.306 110 D C 1.104 177.216 176.300 -0.313 0.000 1.431 110 D CA 1.110 54.960 54.000 -0.251 0.000 0.748 110 D CB 0.333 41.014 40.800 -0.197 0.000 1.315 110 D HN 0.721 nan 8.370 nan 0.000 0.667 111 G N 0.854 109.441 108.800 -0.355 0.000 2.566 111 G HA2 -0.377 3.583 3.960 -0.000 0.000 0.280 111 G HA3 -0.377 3.583 3.960 -0.000 0.000 0.280 111 G C 0.472 175.000 174.900 -0.621 0.000 1.225 111 G CA 0.354 45.234 45.100 -0.367 0.000 0.966 111 G HN 0.312 nan 8.290 nan 0.000 0.560 112 Y N 1.897 121.953 120.300 -0.407 0.000 2.495 112 Y HA 0.314 4.864 4.550 -0.000 0.000 0.293 112 Y C 1.424 176.997 175.900 -0.546 0.000 1.186 112 Y CA 0.315 58.108 58.100 -0.513 0.000 1.266 112 Y CB 0.045 38.427 38.460 -0.129 0.000 1.101 112 Y HN 0.413 nan 8.280 nan 0.000 0.517 113 N N 0.403 118.844 118.700 -0.431 0.000 2.415 113 N HA 0.052 4.792 4.740 -0.000 0.000 0.246 113 N C -0.466 174.776 175.510 -0.448 0.000 1.078 113 N CA -0.032 52.851 53.050 -0.278 0.000 0.942 113 N CB 0.009 38.397 38.487 -0.165 0.000 1.140 113 N HN 0.086 nan 8.380 nan 0.000 0.501 114 F N 2.040 121.916 119.950 -0.123 0.000 2.693 114 F HA 0.271 4.798 4.527 -0.000 0.000 0.303 114 F C 2.007 177.763 175.800 -0.074 0.000 1.097 114 F CA -0.260 57.615 58.000 -0.210 0.000 1.330 114 F CB 0.263 39.036 39.000 -0.378 0.000 1.067 114 F HN 0.473 nan 8.300 nan 0.000 0.565 115 K N 1.300 121.750 120.400 0.084 0.000 2.044 115 K HA -0.186 4.134 4.320 -0.000 0.000 0.210 115 K C 0.396 177.031 176.600 0.059 0.000 1.049 115 K CA 1.951 58.281 56.287 0.072 0.000 0.927 115 K CB -0.202 32.319 32.500 0.035 0.000 0.713 115 K HN 0.318 nan 8.250 nan 0.000 0.443 116 N N 0.292 119.008 118.700 0.028 0.000 2.458 116 N HA 0.084 4.824 4.740 -0.000 0.000 0.274 116 N C 0.433 175.969 175.510 0.044 0.000 1.242 116 N CA -0.333 52.736 53.050 0.033 0.000 0.904 116 N CB 0.560 39.054 38.487 0.011 0.000 1.206 116 N HN 0.092 nan 8.380 nan 0.000 0.510 117 I N 0.556 121.167 120.570 0.070 0.000 2.315 117 I HA -0.097 4.073 4.170 -0.000 0.000 0.248 117 I C 0.040 176.253 176.117 0.160 0.000 1.117 117 I CA 1.054 62.417 61.300 0.105 0.000 1.404 117 I CB 0.007 38.080 38.000 0.122 0.000 1.071 117 I HN 0.145 nan 8.210 nan 0.000 0.419 118 N N 2.504 121.295 118.700 0.152 0.000 2.488 118 N HA 0.202 4.942 4.740 -0.000 0.000 0.274 118 N C -0.752 174.820 175.510 0.103 0.000 1.111 118 N CA 0.029 53.164 53.050 0.143 0.000 0.974 118 N CB 0.668 39.232 38.487 0.128 0.000 1.089 118 N HN 0.227 nan 8.380 nan 0.000 0.465 119 Q N 0.997 120.857 119.800 0.100 0.000 2.310 119 Q HA 0.217 4.557 4.340 -0.000 0.000 0.270 119 Q C -0.313 175.730 176.000 0.071 0.000 1.025 119 Q CA -0.571 55.277 55.803 0.075 0.000 0.772 119 Q CB 2.422 31.202 28.738 0.069 0.000 1.253 119 Q HN 0.429 nan 8.270 nan 0.000 0.450 120 K N 0.274 120.709 120.400 0.057 0.000 2.484 120 K HA 0.144 4.464 4.320 -0.000 0.000 0.280 120 K C 0.876 177.505 176.600 0.048 0.000 1.013 120 K CA 1.484 57.802 56.287 0.052 0.000 1.029 120 K CB 0.062 32.586 32.500 0.040 0.000 0.902 120 K HN 0.844 nan 8.250 nan 0.000 0.481 121 G N 1.904 110.734 108.800 0.049 0.000 2.184 121 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.264 121 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.264 121 G C -0.283 174.645 174.900 0.047 0.000 0.975 121 G CA 0.233 45.357 45.100 0.039 0.000 0.642 121 G HN 0.498 nan 8.290 nan 0.000 0.536 122 V N 0.405 120.359 119.914 0.067 0.000 2.448 122 V HA 0.498 4.618 4.120 -0.000 0.000 0.295 122 V C -0.184 175.982 176.094 0.120 0.000 1.025 122 V CA -1.110 61.236 62.300 0.076 0.000 0.859 122 V CB 1.671 33.535 31.823 0.069 0.000 0.988 122 V HN 0.306 nan 8.190 nan 0.000 0.431 123 Y N 4.625 124.894 120.300 -0.053 0.000 2.627 123 Y HA 0.606 5.156 4.550 0.000 0.000 0.347 123 Y C 0.836 176.706 175.900 -0.050 0.000 1.099 123 Y CA -0.498 57.552 58.100 -0.082 0.000 1.408 123 Y CB 0.277 38.603 38.460 -0.224 0.000 1.247 123 Y HN 0.734 nan 8.280 nan 0.000 0.506 124 G N 3.143 111.872 108.800 -0.119 0.000 2.580 124 G HA2 -0.071 3.889 3.960 -0.000 0.000 0.278 124 G HA3 -0.071 3.889 3.960 -0.000 0.000 0.278 124 G C 0.281 175.112 174.900 -0.115 0.000 1.212 124 G CA -0.411 44.669 45.100 -0.032 0.000 0.939 124 G HN 0.766 nan 8.290 nan 0.000 0.513 125 Y N -0.764 119.470 120.300 -0.109 0.000 2.151 125 Y HA -0.233 4.317 4.550 -0.000 0.000 0.284 125 Y C 2.290 178.032 175.900 -0.263 0.000 1.166 125 Y CA 2.159 60.125 58.100 -0.224 0.000 1.163 125 Y CB -0.090 38.182 38.460 -0.314 0.000 0.974 125 Y HN 0.569 nan 8.280 nan 0.000 0.511 126 W N 0.316 121.805 121.300 0.315 0.000 2.658 126 W HA -0.030 4.630 4.660 -0.000 0.000 0.263 126 W C 2.009 178.621 176.519 0.155 0.000 1.274 126 W CA 0.665 58.208 57.345 0.330 0.000 1.343 126 W CB -0.081 29.669 29.460 0.484 0.000 1.106 126 W HN 0.019 nan 8.180 nan 0.000 0.615 127 D N -1.093 119.400 120.400 0.154 0.000 2.149 127 D HA -0.124 4.516 4.640 -0.000 0.000 0.201 127 D C 0.822 177.068 176.300 -0.089 0.000 0.972 127 D CA 1.240 55.255 54.000 0.024 0.000 0.835 127 D CB -0.383 40.351 40.800 -0.110 0.000 0.966 127 D HN 0.147 nan 8.370 nan 0.000 0.476 131 Y N 2.649 122.987 120.300 0.063 0.000 2.128 131 Y HA -0.100 4.450 4.550 -0.000 0.000 0.284 131 Y C 2.162 178.031 175.900 -0.051 0.000 1.154 131 Y CA 1.952 60.083 58.100 0.052 0.000 1.149 131 Y CB -0.418 38.145 38.460 0.173 0.000 0.976 131 Y HN -0.005 nan 8.280 nan 0.000 0.505 132 I N -0.085 120.377 120.570 -0.179 0.000 2.163 132 I HA -0.356 3.814 4.170 -0.000 0.000 0.243 132 I C 2.347 178.302 176.117 -0.270 0.000 1.085 132 I CA 1.764 62.891 61.300 -0.288 0.000 1.347 132 I CB -0.438 37.401 38.000 -0.269 0.000 1.044 132 I HN 0.266 nan 8.210 nan 0.000 0.408 133 I N -0.030 120.406 120.570 -0.223 0.000 2.226 133 I HA -0.261 3.909 4.170 -0.000 0.000 0.245 133 I C 2.697 178.689 176.117 -0.207 0.000 1.100 133 I CA 1.104 62.263 61.300 -0.236 0.000 1.374 133 I CB -0.389 37.454 38.000 -0.263 0.000 1.057 133 I HN 0.173 nan 8.210 nan 0.000 0.413 134 R N 0.284 120.681 120.500 -0.172 0.000 2.092 134 R HA -0.077 4.263 4.340 -0.000 0.000 0.231 134 R C 2.297 178.490 176.300 -0.179 0.000 1.119 134 R CA 1.549 57.566 56.100 -0.138 0.000 0.970 134 R CB -1.106 29.149 30.300 -0.076 0.000 0.864 134 R HN 0.338 nan 8.270 nan 0.000 0.440 135 T N 1.221 115.577 114.554 -0.330 0.000 2.777 135 T HA -0.084 4.266 4.350 -0.000 0.000 0.266 135 T C 1.900 176.502 174.700 -0.163 0.000 1.040 135 T CA 1.457 63.365 62.100 -0.319 0.000 1.141 135 T CB -0.209 68.319 68.868 -0.568 0.000 0.868 135 T HN 0.344 nan 8.240 nan 0.000 0.444 136 A N 1.526 124.251 122.820 -0.158 0.000 1.902 136 A HA 0.112 4.432 4.320 -0.000 0.000 0.217 136 A C 2.650 180.239 177.584 0.008 0.000 1.181 136 A CA 1.876 53.864 52.037 -0.081 0.000 0.623 136 A CB -1.120 17.814 19.000 -0.110 0.000 0.818 136 A HN 0.507 nan 8.150 nan 0.000 0.443 137 A N 0.003 122.820 122.820 -0.005 0.000 1.908 137 A HA -0.196 4.124 4.320 -0.000 0.000 0.218 137 A C 2.062 179.770 177.584 0.207 0.000 1.181 137 A CA 1.892 54.046 52.037 0.195 0.000 0.627 137 A CB -0.474 18.552 19.000 0.043 0.000 0.818 137 A HN 0.559 nan 8.150 nan 0.000 0.445 138 K N -0.364 120.067 120.400 0.053 0.000 2.280 138 K HA -0.088 4.232 4.320 -0.000 0.000 0.202 138 K C 1.377 177.965 176.600 -0.019 0.000 1.047 138 K CA 1.387 57.679 56.287 0.008 0.000 0.942 138 K CB -0.065 32.426 32.500 -0.015 0.000 0.739 138 K HN 0.438 nan 8.250 nan 0.000 0.457 139 K N -0.706 119.689 120.400 -0.008 0.000 2.358 139 K HA 0.101 4.421 4.320 -0.000 0.000 0.197 139 K C 0.502 177.079 176.600 -0.039 0.000 1.025 139 K CA 0.430 56.703 56.287 -0.023 0.000 1.104 139 K CB 1.162 33.651 32.500 -0.017 0.000 0.855 139 K HN 0.242 nan 8.250 nan 0.000 0.531 140 G N 2.064 110.828 108.800 -0.061 0.000 2.182 140 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.248 140 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.248 140 G C -0.233 174.690 174.900 0.038 0.000 1.042 140 G CA -0.150 44.799 45.100 -0.252 0.000 0.775 140 G HN 0.136 nan 8.290 nan 0.000 0.501 141 L N -0.606 120.744 121.223 0.212 0.000 2.346 141 L HA 0.636 4.976 4.340 -0.000 0.000 0.276 141 L C 0.241 177.179 176.870 0.114 0.000 1.006 141 L CA -1.488 53.468 54.840 0.195 0.000 0.817 141 L CB 1.257 43.365 42.059 0.082 0.000 1.272 141 L HN 0.072 nan 8.230 nan 0.000 0.421 142 Y N 2.429 122.794 120.300 0.109 0.000 2.301 142 Y HA 0.328 4.877 4.550 -0.000 0.000 0.325 142 Y C 0.325 176.118 175.900 -0.178 0.000 1.203 142 Y CA -0.493 57.543 58.100 -0.108 0.000 1.255 142 Y CB 1.111 39.495 38.460 -0.128 0.000 1.232 142 Y HN 0.247 nan 8.280 nan 0.000 0.501 143 I N 2.726 123.224 120.570 -0.120 0.000 2.330 143 I HA 0.282 4.452 4.170 -0.000 0.000 0.289 143 I C 0.728 176.719 176.117 -0.211 0.000 1.001 143 I CA -0.426 60.764 61.300 -0.183 0.000 1.193 143 I CB 0.560 38.404 38.000 -0.259 0.000 1.345 143 I HN 0.726 nan 8.210 nan 0.000 0.461 147 C N 2.960 122.536 119.300 0.461 0.000 2.369 147 C HA -0.112 4.348 4.460 -0.000 0.000 0.273 147 C C 1.051 176.443 174.990 0.669 0.000 1.172 147 C CA 1.731 61.075 59.018 0.543 0.000 1.791 147 C CB -0.456 27.525 27.740 0.403 0.000 2.086 147 C HN 0.769 nan 8.230 nan 0.000 0.459 148 I N -2.104 118.810 120.570 0.574 0.000 2.685 148 I HA 0.275 4.445 4.170 -0.000 0.000 0.289 148 I C -0.790 175.628 176.117 0.501 0.000 1.292 148 I CA -0.653 60.957 61.300 0.515 0.000 1.050 148 I CB 0.567 38.852 38.000 0.475 0.000 1.301 148 I HN 0.482 nan 8.210 nan 0.000 0.425 149 W N 6.689 128.089 121.300 0.167 0.000 2.187 149 W HA 0.108 4.768 4.660 0.000 0.000 0.348 149 W C 0.966 177.615 176.519 0.217 0.000 1.282 149 W CA 0.866 58.255 57.345 0.074 0.000 1.271 149 W CB 1.213 30.649 29.460 -0.040 0.000 1.170 149 W HN 0.862 nan 8.180 nan 0.000 0.583 150 G N 1.693 110.339 108.800 -0.257 0.000 2.418 150 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.217 150 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.217 150 G C 1.570 176.571 174.900 0.169 0.000 1.158 150 G CA 1.197 46.330 45.100 0.055 0.000 0.771 150 G HN 0.559 nan 8.290 nan 0.000 0.545 151 S N 1.784 117.582 115.700 0.163 0.000 2.389 151 S HA -0.148 4.322 4.470 -0.000 0.000 0.229 151 S C 0.370 175.144 174.600 0.289 0.000 1.048 151 S CA 1.909 60.274 58.200 0.276 0.000 1.117 151 S CB -1.086 62.279 63.200 0.276 0.000 1.020 151 S HN 0.424 nan 8.310 nan 0.000 0.430 152 P HA -0.014 nan 4.420 nan 0.000 0.218 152 P C 1.492 178.881 177.300 0.149 0.000 1.148 152 P CA 0.953 64.141 63.100 0.147 0.000 0.822 152 P CB -0.248 31.524 31.700 0.119 0.000 0.784 153 V N 1.364 121.354 119.914 0.127 0.000 2.307 153 V HA -0.199 3.920 4.120 -0.000 0.000 0.245 153 V C 2.935 179.039 176.094 0.016 0.000 1.045 153 V CA 2.472 64.763 62.300 -0.014 0.000 1.024 153 V CB -1.777 29.925 31.823 -0.202 0.000 0.651 153 V HN 0.283 nan 8.190 nan 0.000 0.449 154 S N 0.003 115.775 115.700 0.120 0.000 2.419 154 S HA -0.246 4.224 4.470 -0.000 0.000 0.233 154 S C 1.600 176.182 174.600 -0.030 0.000 1.016 154 S CA 1.613 59.850 58.200 0.061 0.000 0.974 154 S CB -0.658 62.596 63.200 0.090 0.000 0.786 154 S HN 0.736 nan 8.310 nan 0.000 0.492 155 H N 1.230 120.315 119.070 0.025 0.000 2.536 155 H HA 0.431 4.987 4.556 -0.000 0.000 0.276 155 H C 1.569 176.895 175.328 -0.002 0.000 1.019 155 H CA 0.019 56.078 56.048 0.018 0.000 1.159 155 H CB -0.208 29.574 29.762 0.032 0.000 1.373 155 H HN 0.567 nan 8.280 nan 0.000 0.584 156 G N 0.504 109.331 108.800 0.046 0.000 2.143 156 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.248 156 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.248 156 G C 0.161 175.061 174.900 0.000 0.000 0.991 156 G CA 0.229 45.326 45.100 -0.006 0.000 0.689 156 G HN 0.488 nan 8.290 nan 0.000 0.522 160 V N 0.135 119.942 119.914 -0.178 0.000 2.343 160 V HA -0.195 3.925 4.120 -0.000 0.000 0.247 160 V C 1.161 177.168 176.094 -0.145 0.000 1.051 160 V CA 2.298 64.507 62.300 -0.152 0.000 1.036 160 V CB -0.820 30.938 31.823 -0.107 0.000 0.654 160 V HN 0.677 nan 8.190 nan 0.000 0.451 161 D N -0.513 119.802 120.400 -0.141 0.000 2.144 161 D HA -0.153 4.487 4.640 -0.000 0.000 0.200 161 D C 2.336 178.543 176.300 -0.156 0.000 0.978 161 D CA 1.098 55.027 54.000 -0.118 0.000 0.833 161 D CB -0.190 40.552 40.800 -0.096 0.000 0.961 161 D HN 0.523 nan 8.370 nan 0.000 0.470 162 Q N 0.373 119.994 119.800 -0.299 0.000 2.119 162 Q HA -0.020 4.320 4.340 -0.000 0.000 0.201 162 Q C 2.194 177.990 176.000 -0.340 0.000 0.972 162 Q CA 1.266 56.726 55.803 -0.572 0.000 0.847 162 Q CB -0.065 27.908 28.738 -1.275 0.000 0.903 162 Q HN 0.199 nan 8.270 nan 0.000 0.433 163 A N 1.446 124.123 122.820 -0.239 0.000 1.933 163 A HA -0.211 4.109 4.320 -0.000 0.000 0.218 163 A C 1.881 179.451 177.584 -0.023 0.000 1.175 163 A CA 1.425 53.413 52.037 -0.083 0.000 0.628 163 A CB -0.233 18.676 19.000 -0.152 0.000 0.814 163 A HN 0.169 nan 8.150 nan 0.000 0.444 164 K N -0.353 120.013 120.400 -0.057 0.000 2.057 164 K HA -0.006 4.314 4.320 -0.000 0.000 0.206 164 K C 2.355 178.962 176.600 0.013 0.000 1.050 164 K CA 1.034 57.295 56.287 -0.043 0.000 0.935 164 K CB -0.310 32.161 32.500 -0.049 0.000 0.715 164 K HN 0.426 nan 8.250 nan 0.000 0.439 165 A N 0.878 123.744 122.820 0.078 0.000 1.877 165 A HA -0.213 4.107 4.320 -0.000 0.000 0.216 165 A C 2.096 179.853 177.584 0.288 0.000 1.186 165 A CA 1.404 53.563 52.037 0.203 0.000 0.620 165 A CB -0.783 18.385 19.000 0.280 0.000 0.822 165 A HN 0.402 nan 8.150 nan 0.000 0.443 166 Y N 0.989 121.415 120.300 0.211 0.000 2.242 166 Y HA -0.010 4.540 4.550 -0.000 0.000 0.291 166 Y C 2.431 178.301 175.900 -0.050 0.000 1.137 166 Y CA 1.043 59.205 58.100 0.103 0.000 1.181 166 Y CB -0.918 37.745 38.460 0.337 0.000 0.989 166 Y HN 0.207 nan 8.280 nan 0.000 0.527 167 G N 0.040 108.758 108.800 -0.136 0.000 2.418 167 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.217 167 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.217 167 G C 1.780 176.497 174.900 -0.305 0.000 1.158 167 G CA 0.985 45.892 45.100 -0.322 0.000 0.771 167 G HN 0.423 nan 8.290 nan 0.000 0.545 168 K N -0.432 119.865 120.400 -0.171 0.000 2.057 168 K HA -0.082 4.238 4.320 -0.000 0.000 0.207 168 K C 2.168 178.654 176.600 -0.190 0.000 1.049 168 K CA 1.216 57.417 56.287 -0.143 0.000 0.931 168 K CB -0.362 32.105 32.500 -0.054 0.000 0.714 168 K HN 0.241 nan 8.250 nan 0.000 0.440 169 F N 1.755 121.482 119.950 -0.372 0.000 2.069 169 F HA -0.219 4.308 4.527 -0.000 0.000 0.298 169 F C 1.614 177.099 175.800 -0.526 0.000 1.113 169 F CA 1.573 59.249 58.000 -0.540 0.000 1.214 169 F CB -0.373 37.963 39.000 -1.106 0.000 0.978 169 F HN -0.020 nan 8.300 nan 0.000 0.474 170 L N 0.052 120.839 121.223 -0.727 0.000 2.017 170 L HA -0.192 4.148 4.340 -0.000 0.000 0.208 170 L C 2.883 179.555 176.870 -0.330 0.000 1.073 170 L CA 1.260 55.743 54.840 -0.594 0.000 0.745 170 L CB -1.329 40.436 42.059 -0.490 0.000 0.894 170 L HN 0.307 nan 8.230 nan 0.000 0.432 171 A N 0.084 122.697 122.820 -0.345 0.000 1.883 171 A HA -0.244 4.076 4.320 -0.000 0.000 0.217 171 A C 2.147 179.659 177.584 -0.120 0.000 1.186 171 A CA 1.888 53.830 52.037 -0.159 0.000 0.624 171 A CB -0.544 18.334 19.000 -0.203 0.000 0.822 171 A HN 0.467 nan 8.150 nan 0.000 0.444 172 E N -1.048 119.015 120.200 -0.228 0.000 2.110 172 E HA -0.198 4.152 4.350 -0.000 0.000 0.193 172 E C 2.309 178.732 176.600 -0.295 0.000 0.988 172 E CA 1.193 57.466 56.400 -0.212 0.000 0.804 172 E CB -0.145 29.434 29.700 -0.201 0.000 0.745 172 E HN 0.589 nan 8.360 nan 0.000 0.458 173 R N -0.356 119.816 120.500 -0.546 0.000 2.115 173 R HA -0.092 4.248 4.340 -0.000 0.000 0.226 173 R C 0.892 176.784 176.300 -0.679 0.000 1.100 173 R CA 1.131 56.766 56.100 -0.776 0.000 0.980 173 R CB 0.209 29.676 30.300 -1.389 0.000 0.875 173 R HN 0.198 nan 8.270 nan 0.000 0.445 174 Y N -0.071 120.202 120.300 -0.044 0.000 2.500 174 Y HA 0.159 4.709 4.550 -0.000 0.000 0.246 174 Y C 1.404 177.411 175.900 0.177 0.000 1.146 174 Y CA -0.372 57.759 58.100 0.051 0.000 1.230 174 Y CB 0.389 38.888 38.460 0.066 0.000 1.214 174 Y HN 0.030 nan 8.280 nan 0.000 0.526 175 K N -0.274 120.293 120.400 0.278 0.000 2.160 175 K HA -0.175 4.145 4.320 -0.000 0.000 0.206 175 K C 0.286 176.984 176.600 0.163 0.000 1.047 175 K CA 2.190 58.638 56.287 0.269 0.000 0.930 175 K CB -0.125 32.443 32.500 0.113 0.000 0.720 175 K HN 0.078 nan 8.250 nan 0.000 0.450 176 D N 0.945 121.406 120.400 0.101 0.000 2.339 176 D HA 0.037 4.677 4.640 -0.000 0.000 0.217 176 D C -0.312 176.011 176.300 0.038 0.000 1.050 176 D CA 0.322 54.346 54.000 0.040 0.000 0.856 176 D CB 0.250 41.056 40.800 0.010 0.000 0.922 176 D HN 0.239 nan 8.370 nan 0.000 0.518 177 E N 1.635 121.888 120.200 0.088 0.000 2.223 177 E HA 0.091 4.441 4.350 -0.000 0.000 0.282 177 E C -1.482 175.084 176.600 -0.057 0.000 1.046 177 E CA -1.757 54.630 56.400 -0.021 0.000 0.857 177 E CB 1.770 31.462 29.700 -0.014 0.000 1.055 177 E HN 0.075 nan 8.360 nan 0.000 0.409 178 P HA -0.089 nan 4.420 nan 0.000 0.224 178 P C 0.371 177.263 177.300 -0.680 0.000 1.157 178 P CA 0.728 63.591 63.100 -0.395 0.000 0.799 178 P CB 0.256 31.541 31.700 -0.692 0.000 0.809 179 N N 1.138 119.186 118.700 -1.086 0.000 3.250 179 N HA 0.093 4.833 4.740 -0.000 0.000 0.307 179 N C -0.473 174.671 175.510 -0.610 0.000 1.355 179 N CA -0.102 52.198 53.050 -1.250 0.000 1.192 179 N CB -0.344 37.163 38.487 -1.633 0.000 1.478 179 N HN 0.073 nan 8.380 nan 0.000 0.543 180 I N 0.857 121.085 120.570 -0.570 0.000 2.608 180 I HA 0.484 4.654 4.170 -0.000 0.000 0.295 180 I C -0.173 175.585 176.117 -0.598 0.000 1.049 180 I CA -0.872 59.938 61.300 -0.817 0.000 1.063 180 I CB 2.098 39.176 38.000 -1.536 0.000 1.248 180 I HN 0.064 nan 8.210 nan 0.000 0.424 181 I N 4.160 124.495 120.570 -0.392 0.000 2.468 181 I HA 0.254 4.424 4.170 -0.000 0.000 0.285 181 I C -1.071 175.127 176.117 0.135 0.000 1.039 181 I CA -0.502 60.784 61.300 -0.024 0.000 1.074 181 I CB 1.672 39.834 38.000 0.270 0.000 1.228 181 I HN 0.460 nan 8.210 nan 0.000 0.436 182 W N 5.932 127.427 121.300 0.325 0.000 2.266 182 W HA 0.359 5.019 4.660 0.000 0.000 0.317 182 W C -0.562 176.225 176.519 0.447 0.000 1.310 182 W CA -0.312 57.227 57.345 0.323 0.000 1.207 182 W CB 0.521 30.090 29.460 0.183 0.000 1.199 182 W HN 0.221 nan 8.180 nan 0.000 0.544 183 F N 4.856 125.051 119.950 0.407 0.000 2.382 183 F HA 0.347 4.874 4.527 -0.000 0.000 0.361 183 F C 0.299 176.191 175.800 0.152 0.000 1.109 183 F CA -1.259 56.903 58.000 0.269 0.000 1.031 183 F CB 0.143 39.313 39.000 0.284 0.000 1.234 183 F HN -0.001 nan 8.300 nan 0.000 0.445 184 I N 2.158 122.833 120.570 0.175 0.000 2.764 184 I HA 0.529 4.699 4.170 -0.000 0.000 0.294 184 I C 1.052 176.813 176.117 -0.593 0.000 1.045 184 I CA 0.087 61.366 61.300 -0.036 0.000 1.340 184 I CB 0.564 38.549 38.000 -0.025 0.000 1.436 184 I HN 0.729 nan 8.210 nan 0.000 0.567 185 G N 3.571 111.620 108.800 -1.252 0.000 2.498 185 G HA2 0.183 4.143 3.960 -0.000 0.000 0.245 185 G HA3 0.183 4.143 3.960 -0.000 0.000 0.245 185 G C 0.115 174.407 174.900 -1.014 0.000 1.204 185 G CA 0.092 43.968 45.100 -2.040 0.000 0.933 185 G HN 1.809 nan 8.290 nan 0.000 0.574 186 G N -1.243 107.016 108.800 -0.902 0.000 2.273 186 G HA2 0.516 4.476 3.960 -0.000 0.000 0.208 186 G HA3 0.516 4.476 3.960 -0.000 0.000 0.208 186 G C -0.136 173.953 174.900 -1.352 0.000 1.779 186 G CA 1.078 45.568 45.100 -1.018 0.000 1.173 186 G HN 2.543 nan 8.290 nan 0.000 0.616 187 D N -0.683 119.357 120.400 -0.601 0.000 2.697 187 D HA -0.188 4.452 4.640 -0.000 0.000 0.238 187 D C 0.108 176.198 176.300 -0.350 0.000 1.152 187 D CA 2.057 55.806 54.000 -0.418 0.000 0.666 187 D CB -1.087 39.486 40.800 -0.378 0.000 1.037 187 D HN 1.325 nan 8.370 nan 0.000 0.423 188 I N -0.168 120.218 120.570 -0.306 0.000 2.827 188 I HA 0.374 4.544 4.170 -0.000 0.000 0.298 188 I C -0.287 175.774 176.117 -0.093 0.000 1.235 188 I CA -1.105 60.103 61.300 -0.153 0.000 1.021 188 I CB 1.266 39.210 38.000 -0.092 0.000 1.259 188 I HN -0.101 nan 8.210 nan 0.000 0.427 189 R N 3.620 124.055 120.500 -0.107 0.000 2.543 189 R HA 0.226 4.566 4.340 -0.000 0.000 0.277 189 R C 1.122 177.001 176.300 -0.702 0.000 1.074 189 R CA 0.505 56.348 56.100 -0.429 0.000 1.076 189 R CB 0.664 30.832 30.300 -0.220 0.000 0.993 189 R HN 0.880 nan 8.270 nan 0.000 0.459 190 G N 1.662 109.370 108.800 -1.819 0.000 2.498 190 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.219 190 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.219 190 G C 0.606 174.928 174.900 -0.962 0.000 1.119 190 G CA 0.670 44.926 45.100 -1.407 0.000 0.766 190 G HN 0.750 nan 8.290 nan 0.000 0.552 191 D N -0.257 119.506 120.400 -1.062 0.000 2.325 191 D HA 0.113 4.753 4.640 -0.000 0.000 0.225 191 D C 0.355 176.581 176.300 -0.123 0.000 1.096 191 D CA -0.282 53.498 54.000 -0.366 0.000 0.844 191 D CB 0.148 40.883 40.800 -0.108 0.000 0.925 191 D HN 0.091 nan 8.370 nan 0.000 0.513 192 V N 1.236 121.105 119.914 -0.076 0.000 2.384 192 V HA 0.219 4.339 4.120 -0.000 0.000 0.287 192 V C 0.271 176.472 176.094 0.177 0.000 1.020 192 V CA -1.074 61.258 62.300 0.054 0.000 0.850 192 V CB 1.477 33.339 31.823 0.065 0.000 0.987 192 V HN 0.047 nan 8.190 nan 0.000 0.436 193 K N 2.373 122.814 120.400 0.068 0.000 3.077 193 K HA -0.208 4.112 4.320 -0.000 0.000 0.264 193 K C 1.360 177.977 176.600 0.029 0.000 1.008 193 K CA 0.967 57.233 56.287 -0.034 0.000 0.740 193 K CB -1.943 30.448 32.500 -0.181 0.000 1.273 193 K HN 0.931 nan 8.250 nan 0.000 0.477 194 T N -0.216 114.427 114.554 0.149 0.000 2.720 194 T HA -0.192 4.158 4.350 -0.000 0.000 0.268 194 T C 1.948 176.751 174.700 0.170 0.000 1.037 194 T CA 1.766 64.022 62.100 0.260 0.000 1.144 194 T CB -0.076 68.902 68.868 0.184 0.000 0.864 194 T HN 0.571 nan 8.240 nan 0.000 0.444 195 A N 1.596 124.449 122.820 0.055 0.000 1.908 195 A HA -0.175 4.145 4.320 -0.000 0.000 0.218 195 A C 2.239 179.787 177.584 -0.060 0.000 1.181 195 A CA 1.879 53.921 52.037 0.009 0.000 0.627 195 A CB -0.590 18.398 19.000 -0.020 0.000 0.818 195 A HN 0.457 nan 8.150 nan 0.000 0.445 196 E N -0.912 119.188 120.200 -0.165 0.000 2.072 196 E HA -0.183 4.167 4.350 -0.000 0.000 0.191 196 E C 1.684 178.116 176.600 -0.281 0.000 0.985 196 E CA 1.429 57.650 56.400 -0.299 0.000 0.801 196 E CB -0.375 29.034 29.700 -0.485 0.000 0.750 196 E HN 0.855 nan 8.360 nan 0.000 0.452 197 W N 1.296 122.570 121.300 -0.042 0.000 2.388 197 W HA -0.088 4.572 4.660 -0.000 0.000 0.294 197 W C 2.190 178.518 176.519 -0.318 0.000 1.212 197 W CA 0.388 57.668 57.345 -0.109 0.000 1.271 197 W CB 0.062 29.540 29.460 0.031 0.000 1.126 197 W HN 0.027 nan 8.180 nan 0.000 0.535 198 E N 0.342 120.532 120.200 -0.015 0.000 2.072 198 E HA -0.168 4.182 4.350 -0.000 0.000 0.191 198 E C 2.279 178.758 176.600 -0.201 0.000 0.985 198 E CA 1.387 57.701 56.400 -0.142 0.000 0.801 198 E CB -0.711 29.034 29.700 0.074 0.000 0.750 198 E HN 0.271 nan 8.360 nan 0.000 0.452 199 A N 1.478 124.219 122.820 -0.131 0.000 1.877 199 A HA -0.169 4.151 4.320 -0.000 0.000 0.216 199 A C 2.259 179.741 177.584 -0.169 0.000 1.186 199 A CA 1.280 53.239 52.037 -0.131 0.000 0.620 199 A CB -0.672 18.259 19.000 -0.114 0.000 0.822 199 A HN 0.231 nan 8.150 nan 0.000 0.443 200 L N -0.183 120.939 121.223 -0.168 0.000 2.017 200 L HA -0.087 4.253 4.340 -0.000 0.000 0.208 200 L C 2.689 179.382 176.870 -0.295 0.000 1.073 200 L CA 2.339 57.080 54.840 -0.166 0.000 0.745 200 L CB -0.864 41.172 42.059 -0.038 0.000 0.894 200 L HN 0.354 nan 8.230 nan 0.000 0.432 201 A N -1.157 121.396 122.820 -0.445 0.000 1.877 201 A HA -0.228 4.092 4.320 -0.000 0.000 0.216 201 A C 2.341 179.646 177.584 -0.465 0.000 1.186 201 A CA 2.586 54.214 52.037 -0.683 0.000 0.620 201 A CB -1.392 16.642 19.000 -1.609 0.000 0.822 201 A HN 0.626 nan 8.150 nan 0.000 0.443 202 T N -3.033 111.299 114.554 -0.370 0.000 2.857 202 T HA -0.067 4.283 4.350 -0.000 0.000 0.266 202 T C 2.009 176.620 174.700 -0.148 0.000 1.048 202 T CA 1.584 63.579 62.100 -0.175 0.000 1.139 202 T CB -0.517 68.297 68.868 -0.091 0.000 0.874 202 T HN 0.262 nan 8.240 nan 0.000 0.455 203 S N 1.558 117.152 115.700 -0.177 0.000 2.370 203 S HA 0.038 4.508 4.470 -0.000 0.000 0.226 203 S C 1.961 176.441 174.600 -0.199 0.000 1.033 203 S CA 1.238 59.343 58.200 -0.158 0.000 1.011 203 S CB -0.503 62.605 63.200 -0.153 0.000 0.852 203 S HN 0.489 nan 8.310 nan 0.000 0.457 204 I N 1.185 121.578 120.570 -0.295 0.000 2.163 204 I HA -0.165 4.005 4.170 -0.000 0.000 0.240 204 I C 2.388 178.367 176.117 -0.231 0.000 1.081 204 I CA 1.048 62.115 61.300 -0.387 0.000 1.353 204 I CB -0.239 37.332 38.000 -0.715 0.000 1.054 204 I HN 0.121 nan 8.210 nan 0.000 0.407 205 K N 0.963 121.265 120.400 -0.162 0.000 2.209 205 K HA -0.073 4.247 4.320 -0.000 0.000 0.204 205 K C 2.108 178.695 176.600 -0.021 0.000 1.048 205 K CA 1.293 57.559 56.287 -0.036 0.000 0.940 205 K CB -0.378 32.140 32.500 0.030 0.000 0.729 205 K HN 0.324 nan 8.250 nan 0.000 0.451 206 A N 0.783 123.574 122.820 -0.048 0.000 1.972 206 A HA -0.103 4.217 4.320 -0.000 0.000 0.219 206 A C 2.084 179.649 177.584 -0.032 0.000 1.169 206 A CA 1.234 53.252 52.037 -0.033 0.000 0.635 206 A CB -0.258 18.716 19.000 -0.043 0.000 0.810 206 A HN 0.217 nan 8.150 nan 0.000 0.446 207 I N -1.738 118.803 120.570 -0.048 0.000 3.300 207 I HA 0.061 4.231 4.170 -0.000 0.000 0.279 207 I C 0.157 176.267 176.117 -0.011 0.000 1.172 207 I CA 0.090 61.367 61.300 -0.039 0.000 1.431 207 I CB 0.259 38.218 38.000 -0.067 0.000 1.240 207 I HN 0.099 nan 8.210 nan 0.000 0.453 208 D N 1.879 122.285 120.400 0.010 0.000 2.396 208 D HA 0.123 4.763 4.640 -0.000 0.000 0.225 208 D C 0.289 176.637 176.300 0.079 0.000 1.121 208 D CA 0.009 54.061 54.000 0.087 0.000 0.853 208 D CB 0.831 41.787 40.800 0.260 0.000 1.043 208 D HN -0.073 nan 8.370 nan 0.000 0.500 209 K N 2.885 123.301 120.400 0.027 0.000 2.399 209 K HA 0.185 4.505 4.320 -0.000 0.000 0.204 209 K C 0.166 176.754 176.600 -0.019 0.000 1.023 209 K CA -0.124 56.176 56.287 0.021 0.000 1.127 209 K CB 0.480 32.986 32.500 0.009 0.000 0.856 209 K HN 0.364 nan 8.250 nan 0.000 0.514 210 N N 0.491 119.120 118.700 -0.118 0.000 2.184 210 N HA 0.035 4.775 4.740 -0.000 0.000 0.206 210 N C -0.367 174.917 175.510 -0.377 0.000 1.151 210 N CA 0.119 52.991 53.050 -0.296 0.000 0.878 210 N CB 0.657 38.858 38.487 -0.476 0.000 1.014 210 N HN 0.340 nan 8.380 nan 0.000 0.512 211 H N -0.653 118.517 119.070 0.166 0.000 2.768 211 H HA 0.429 4.985 4.556 -0.000 0.000 0.371 211 H C -0.005 175.466 175.328 0.239 0.000 1.151 211 H CA -0.755 55.386 56.048 0.156 0.000 1.165 211 H CB 2.088 31.894 29.762 0.072 0.000 1.722 211 H HN -0.222 nan 8.280 nan 0.000 0.543 215 F N 2.463 122.352 119.950 -0.101 0.000 2.557 215 F HA 0.534 5.061 4.527 -0.000 0.000 0.316 215 F C -0.690 175.136 175.800 0.043 0.000 1.141 215 F CA -0.693 57.321 58.000 0.024 0.000 0.922 215 F CB 1.421 40.507 39.000 0.144 0.000 1.194 215 F HN 0.679 nan 8.300 nan 0.000 0.443 216 H N 7.816 126.555 119.070 -0.553 0.000 2.705 216 H HA 0.415 4.971 4.556 -0.000 0.000 0.291 216 H C -2.788 172.235 175.328 -0.509 0.000 1.085 216 H CA -1.843 54.026 56.048 -0.298 0.000 1.357 216 H CB 1.432 31.163 29.762 -0.051 0.000 1.419 216 H HN 0.394 nan 8.280 nan 0.000 0.462 217 P HA 0.240 nan 4.420 nan 0.000 0.289 217 P C -0.243 176.943 177.300 -0.190 0.000 1.300 217 P CA -0.896 62.153 63.100 -0.084 0.000 0.828 217 P CB 1.808 33.704 31.700 0.327 0.000 1.235 218 R N -0.273 120.221 120.500 -0.010 0.000 2.738 218 R HA 0.409 4.749 4.340 -0.000 0.000 0.268 218 R C 0.716 177.006 176.300 -0.016 0.000 1.062 218 R CA 0.447 56.544 56.100 -0.005 0.000 1.158 218 R CB -0.891 29.456 30.300 0.078 0.000 1.046 218 R HN 0.676 nan 8.270 nan 0.000 0.493 219 G N 1.904 110.702 108.800 -0.004 0.000 2.321 219 G HA2 0.101 4.061 3.960 -0.000 0.000 0.237 219 G HA3 0.101 4.061 3.960 -0.000 0.000 0.237 219 G C -0.519 174.359 174.900 -0.036 0.000 1.282 219 G CA 0.120 45.200 45.100 -0.033 0.000 0.886 219 G HN 0.814 nan 8.290 nan 0.000 0.528 220 R N -1.016 119.412 120.500 -0.122 0.000 3.878 220 R HA -0.183 4.157 4.340 -0.000 0.000 0.330 220 R C 0.588 176.895 176.300 0.011 0.000 1.186 220 R CA 1.243 57.317 56.100 -0.043 0.000 0.885 220 R CB -2.542 27.744 30.300 -0.023 0.000 1.377 220 R HN 1.013 nan 8.270 nan 0.000 0.523 221 T N -4.657 109.841 114.554 -0.094 0.000 2.865 221 T HA 0.622 4.972 4.350 -0.000 0.000 0.294 221 T C -0.290 174.402 174.700 -0.013 0.000 1.119 221 T CA -0.297 61.813 62.100 0.017 0.000 1.007 221 T CB 2.771 71.767 68.868 0.214 0.000 1.225 221 T HN 0.059 nan 8.240 nan 0.000 0.515 222 T N -0.301 114.257 114.554 0.006 0.000 2.876 222 T HA 0.484 4.834 4.350 -0.000 0.000 0.289 222 T C 1.509 176.290 174.700 0.136 0.000 1.014 222 T CA 0.058 62.216 62.100 0.098 0.000 0.986 222 T CB 1.444 70.349 68.868 0.062 0.000 1.021 222 T HN 0.968 nan 8.240 nan 0.000 0.458 223 S N 3.576 119.465 115.700 0.315 0.000 2.383 223 S HA -0.102 4.368 4.470 -0.000 0.000 0.229 223 S C 2.467 177.174 174.600 0.179 0.000 1.030 223 S CA 1.207 59.677 58.200 0.449 0.000 1.002 223 S CB -0.961 62.522 63.200 0.471 0.000 0.829 223 S HN 0.991 nan 8.310 nan 0.000 0.467 224 A N 1.811 124.668 122.820 0.061 0.000 1.997 224 A HA -0.153 4.167 4.320 -0.000 0.000 0.221 224 A C 2.381 179.847 177.584 -0.197 0.000 1.172 224 A CA 2.326 54.337 52.037 -0.043 0.000 0.645 224 A CB -1.868 17.112 19.000 -0.032 0.000 0.813 224 A HN 0.598 nan 8.150 nan 0.000 0.454 225 T N -1.833 112.482 114.554 -0.398 0.000 2.759 225 T HA -0.149 4.201 4.350 -0.000 0.000 0.269 225 T C 1.384 175.638 174.700 -0.743 0.000 1.042 225 T CA 1.320 62.984 62.100 -0.726 0.000 1.140 225 T CB -0.246 67.827 68.868 -1.326 0.000 0.864 225 T HN 0.795 nan 8.240 nan 0.000 0.455 226 W N -1.110 119.919 121.300 -0.450 0.000 2.901 226 W HA 0.356 5.016 4.660 -0.000 0.000 0.281 226 W C 0.195 176.193 176.519 -0.868 0.000 1.167 226 W CA -0.341 56.530 57.345 -0.789 0.000 1.506 226 W CB 0.262 28.930 29.460 -1.321 0.000 0.985 226 W HN 0.183 nan 8.180 nan 0.000 0.590 227 F N 0.101 120.040 119.950 -0.018 0.000 2.815 227 F HA 0.208 4.735 4.527 -0.000 0.000 0.323 227 F C 1.334 176.979 175.800 -0.259 0.000 1.151 227 F CA -0.662 57.212 58.000 -0.209 0.000 1.191 227 F CB -1.030 37.734 39.000 -0.393 0.000 1.069 227 F HN -0.278 nan 8.300 nan 0.000 0.514 228 N N 1.766 120.438 118.700 -0.046 0.000 2.205 228 N HA -0.203 4.537 4.740 -0.000 0.000 0.186 228 N C 1.645 177.102 175.510 -0.088 0.000 1.015 228 N CA 1.871 54.881 53.050 -0.067 0.000 0.862 228 N CB -0.045 38.403 38.487 -0.065 0.000 0.986 228 N HN 0.299 nan 8.380 nan 0.000 0.429 229 N N -0.339 118.310 118.700 -0.085 0.000 2.236 229 N HA 0.078 4.818 4.740 -0.000 0.000 0.196 229 N C -0.451 174.988 175.510 -0.118 0.000 1.114 229 N CA -0.032 52.969 53.050 -0.081 0.000 0.859 229 N CB -0.229 38.228 38.487 -0.049 0.000 0.982 229 N HN 0.103 nan 8.380 nan 0.000 0.493 230 A N 2.527 125.221 122.820 -0.210 0.000 2.491 230 A HA 0.267 4.587 4.320 -0.000 0.000 0.261 230 A C -1.063 176.271 177.584 -0.417 0.000 1.101 230 A CA -0.999 50.801 52.037 -0.394 0.000 0.772 230 A CB 0.386 18.863 19.000 -0.872 0.000 1.043 230 A HN 0.159 nan 8.150 nan 0.000 0.501 231 P HA -0.144 nan 4.420 nan 0.000 0.220 231 P C 1.377 178.659 177.300 -0.030 0.000 1.148 231 P CA 1.247 64.299 63.100 -0.081 0.000 0.803 231 P CB -0.153 31.556 31.700 0.016 0.000 0.782 232 W N 0.037 121.332 121.300 -0.009 0.000 2.519 232 W HA 0.123 4.783 4.660 -0.000 0.000 0.266 232 W C 0.361 176.858 176.519 -0.036 0.000 1.253 232 W CA -0.396 56.935 57.345 -0.023 0.000 1.274 232 W CB -1.161 28.270 29.460 -0.049 0.000 1.114 232 W HN -0.145 nan 8.180 nan 0.000 0.596 233 L N 3.598 124.536 121.223 -0.474 0.000 2.283 233 L HA 0.142 4.482 4.340 -0.000 0.000 0.287 233 L C 1.058 177.816 176.870 -0.188 0.000 1.073 233 L CA 0.077 54.672 54.840 -0.409 0.000 0.822 233 L CB 0.628 42.207 42.059 -0.801 0.000 1.186 233 L HN -0.174 nan 8.230 nan 0.000 0.436 234 D N 4.918 125.267 120.400 -0.085 0.000 2.194 234 D HA 0.008 4.648 4.640 -0.000 0.000 0.204 234 D C -0.138 176.231 176.300 0.116 0.000 0.964 234 D CA 1.244 55.269 54.000 0.042 0.000 0.846 234 D CB 0.263 41.168 40.800 0.175 0.000 0.962 234 D HN 0.420 nan 8.370 nan 0.000 0.490 235 F N -0.921 119.030 119.950 0.002 0.000 2.645 235 F HA 0.475 5.002 4.527 -0.000 0.000 0.310 235 F C -0.508 175.322 175.800 0.051 0.000 1.102 235 F CA -1.387 56.618 58.000 0.008 0.000 0.952 235 F CB 0.858 39.838 39.000 -0.033 0.000 1.326 235 F HN -0.415 nan 8.300 nan 0.000 0.456 239 Q N 1.603 121.283 119.800 -0.199 0.000 2.381 239 Q HA 0.462 4.802 4.340 -0.000 0.000 0.263 239 Q C -0.050 175.772 176.000 -0.297 0.000 1.030 239 Q CA 0.047 55.694 55.803 -0.261 0.000 0.772 239 Q CB 1.814 30.390 28.738 -0.271 0.000 1.232 239 Q HN 0.932 nan 8.270 nan 0.000 0.476 240 S N 1.842 117.440 115.700 -0.171 0.000 2.478 240 S HA 0.129 4.599 4.470 -0.000 0.000 0.222 240 S C 0.974 175.496 174.600 -0.130 0.000 1.008 240 S CA 0.194 58.350 58.200 -0.073 0.000 0.928 240 S CB 0.099 63.495 63.200 0.328 0.000 0.781 240 S HN 0.610 nan 8.310 nan 0.000 0.518 241 G N 0.218 108.739 108.800 -0.465 0.000 2.636 241 G HA2 0.362 4.322 3.960 -0.000 0.000 0.246 241 G HA3 0.362 4.322 3.960 -0.000 0.000 0.246 241 G C -0.006 174.568 174.900 -0.544 0.000 1.216 241 G CA -0.417 44.112 45.100 -0.952 0.000 0.854 241 G HN 0.613 nan 8.290 nan 0.000 0.572 242 H N 0.639 119.655 119.070 -0.091 0.000 2.865 242 H HA 0.179 4.735 4.556 -0.000 0.000 0.247 242 H C 0.570 176.009 175.328 0.185 0.000 1.181 242 H CA -0.338 55.641 56.048 -0.115 0.000 0.975 242 H CB 0.751 30.421 29.762 -0.153 0.000 1.899 242 H HN 0.334 nan 8.280 nan 0.000 0.651 243 R N 1.920 122.578 120.500 0.263 0.000 2.500 243 R HA 0.305 4.645 4.340 -0.000 0.000 0.275 243 R C 0.670 177.197 176.300 0.379 0.000 1.051 243 R CA -0.491 55.821 56.100 0.353 0.000 1.088 243 R CB 1.597 32.094 30.300 0.328 0.000 1.063 243 R HN 0.336 nan 8.270 nan 0.000 0.511 244 R N 0.627 121.350 120.500 0.372 0.000 2.541 244 R HA 0.192 4.532 4.340 -0.000 0.000 0.263 244 R C -0.722 175.724 176.300 0.245 0.000 1.112 244 R CA -0.671 55.622 56.100 0.322 0.000 1.170 244 R CB 0.151 30.551 30.300 0.166 0.000 1.167 244 R HN 0.356 nan 8.270 nan 0.000 0.582 245 Y N 0.322 120.760 120.300 0.230 0.000 2.810 245 Y HA 0.088 4.638 4.550 -0.000 0.000 0.332 245 Y C 1.754 177.715 175.900 0.103 0.000 1.243 245 Y CA 1.795 59.983 58.100 0.146 0.000 1.537 245 Y CB 0.149 38.668 38.460 0.099 0.000 1.265 245 Y HN 0.991 nan 8.280 nan 0.000 0.572 246 G N 2.652 111.604 108.800 0.253 0.000 2.153 246 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.252 246 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.252 246 G C 0.097 175.016 174.900 0.032 0.000 0.994 246 G CA 0.144 45.312 45.100 0.112 0.000 0.698 246 G HN 0.652 nan 8.290 nan 0.000 0.521 247 Q N 0.311 120.144 119.800 0.055 0.000 2.390 247 Q HA 0.513 4.853 4.340 -0.000 0.000 0.249 247 Q C 0.149 176.033 176.000 -0.193 0.000 0.996 247 Q CA -0.644 55.112 55.803 -0.079 0.000 0.899 247 Q CB 0.354 29.112 28.738 0.032 0.000 1.216 247 Q HN 0.275 nan 8.270 nan 0.000 0.465 248 R N 3.095 123.366 120.500 -0.383 0.000 2.803 248 R HA 0.363 4.703 4.340 -0.000 0.000 0.276 248 R C -0.732 175.244 176.300 -0.541 0.000 0.978 248 R CA -0.553 55.330 56.100 -0.361 0.000 0.939 248 R CB 0.936 31.050 30.300 -0.310 0.000 1.179 248 R HN 0.657 nan 8.270 nan 0.000 0.472 249 F N -0.499 119.487 119.950 0.060 0.000 2.805 249 F HA 0.465 4.992 4.527 -0.000 0.000 0.317 249 F C 0.823 176.645 175.800 0.036 0.000 1.146 249 F CA -0.256 57.788 58.000 0.073 0.000 1.265 249 F CB 1.524 40.603 39.000 0.131 0.000 0.992 249 F HN 0.719 nan 8.300 nan 0.000 0.511 250 G N 0.164 109.019 108.800 0.092 0.000 2.342 250 G HA2 0.298 4.258 3.960 -0.000 0.000 0.297 250 G HA3 0.298 4.258 3.960 -0.000 0.000 0.297 250 G C -1.224 173.671 174.900 -0.009 0.000 1.313 250 G CA -0.419 44.718 45.100 0.061 0.000 0.830 250 G HN -0.013 nan 8.290 nan 0.000 0.506 251 D N -1.005 119.398 120.400 0.005 0.000 2.500 251 D HA 0.284 4.924 4.640 -0.000 0.000 0.217 251 D C 1.282 177.587 176.300 0.009 0.000 1.159 251 D CA 0.698 54.689 54.000 -0.014 0.000 0.828 251 D CB 0.114 40.911 40.800 -0.005 0.000 1.039 251 D HN 0.747 nan 8.370 nan 0.000 0.512 252 G N -0.028 108.795 108.800 0.039 0.000 2.529 252 G HA2 0.101 4.061 3.960 -0.000 0.000 0.277 252 G HA3 0.101 4.061 3.960 -0.000 0.000 0.277 252 G C 0.007 174.961 174.900 0.091 0.000 1.383 252 G CA -0.449 44.690 45.100 0.065 0.000 1.050 252 G HN -0.043 nan 8.290 nan 0.000 0.526 253 D N -0.922 119.545 120.400 0.112 0.000 2.449 253 D HA 0.195 4.835 4.640 -0.000 0.000 0.236 253 D C -1.027 175.424 176.300 0.251 0.000 1.149 253 D CA 0.971 55.057 54.000 0.143 0.000 0.878 253 D CB 0.992 41.859 40.800 0.113 0.000 1.198 253 D HN 0.131 nan 8.370 nan 0.000 0.446 254 Y N 2.036 122.368 120.300 0.054 0.000 2.386 254 Y HA 0.225 4.775 4.550 -0.000 0.000 0.334 254 Y C -1.785 174.144 175.900 0.048 0.000 1.002 254 Y CA -2.041 56.097 58.100 0.063 0.000 1.068 254 Y CB 1.967 40.460 38.460 0.055 0.000 1.203 254 Y HN 0.152 nan 8.280 nan 0.000 0.443 255 P HA 0.038 nan 4.420 nan 0.000 0.237 255 P C -0.150 177.048 177.300 -0.169 0.000 1.178 255 P CA 1.080 64.115 63.100 -0.109 0.000 0.766 255 P CB 0.563 32.218 31.700 -0.074 0.000 0.876 256 I N -4.473 115.926 120.570 -0.285 0.000 3.145 256 I HA 0.521 4.691 4.170 -0.000 0.000 0.313 256 I C -0.284 175.798 176.117 -0.059 0.000 1.122 256 I CA -1.752 59.413 61.300 -0.225 0.000 0.987 256 I CB 2.176 39.997 38.000 -0.300 0.000 1.236 256 I HN -0.334 nan 8.210 nan 0.000 0.453 257 E N 2.220 122.376 120.200 -0.074 0.000 2.360 257 E HA 0.060 4.410 4.350 -0.000 0.000 0.269 257 E C -0.498 176.157 176.600 0.092 0.000 1.022 257 E CA -0.432 55.967 56.400 -0.001 0.000 0.887 257 E CB 0.726 30.385 29.700 -0.067 0.000 0.990 257 E HN 0.450 nan 8.360 nan 0.000 0.426 258 E N 3.259 123.532 120.200 0.122 0.000 2.481 258 E HA -0.117 4.233 4.350 -0.000 0.000 0.263 258 E C -0.004 176.659 176.600 0.104 0.000 0.992 258 E CA 0.385 56.863 56.400 0.129 0.000 0.938 258 E CB 0.221 29.953 29.700 0.054 0.000 0.933 258 E HN 0.559 nan 8.360 nan 0.000 0.453 259 N N 0.857 119.646 118.700 0.148 0.000 2.747 259 N HA -0.169 4.571 4.740 -0.000 0.000 0.249 259 N C 0.392 176.051 175.510 0.247 0.000 1.107 259 N CA 1.473 54.625 53.050 0.170 0.000 0.707 259 N CB -1.531 36.978 38.487 0.036 0.000 1.054 259 N HN 0.631 nan 8.380 nan 0.000 0.555 260 T N -4.975 109.707 114.554 0.213 0.000 3.091 260 T HA 0.276 4.626 4.350 -0.000 0.000 0.277 260 T C 1.251 175.971 174.700 0.033 0.000 0.996 260 T CA -0.110 62.060 62.100 0.117 0.000 0.897 260 T CB 0.610 69.402 68.868 -0.127 0.000 1.109 260 T HN -0.055 nan 8.240 nan 0.000 0.534 261 E N 2.611 122.884 120.200 0.122 0.000 2.086 261 E HA -0.178 4.172 4.350 -0.000 0.000 0.200 261 E C 1.790 178.342 176.600 -0.080 0.000 1.012 261 E CA 1.859 58.291 56.400 0.054 0.000 0.812 261 E CB -0.205 29.582 29.700 0.144 0.000 0.743 261 E HN 0.719 nan 8.360 nan 0.000 0.453 262 E N 0.296 120.279 120.200 -0.363 0.000 2.489 262 E HA -0.022 4.328 4.350 -0.000 0.000 0.193 262 E C -0.292 176.148 176.600 -0.266 0.000 1.057 262 E CA 0.038 56.163 56.400 -0.458 0.000 0.866 262 E CB 0.246 29.488 29.700 -0.764 0.000 0.916 262 E HN 0.202 nan 8.360 nan 0.000 0.500 263 D N 2.224 122.522 120.400 -0.169 0.000 2.619 263 D HA -0.027 4.613 4.640 -0.000 0.000 0.224 263 D C 0.876 176.827 176.300 -0.581 0.000 1.133 263 D CA -0.003 53.785 54.000 -0.354 0.000 1.017 263 D CB 0.017 40.368 40.800 -0.749 0.000 1.077 263 D HN 0.216 nan 8.370 nan 0.000 0.503 264 N N 0.945 119.549 118.700 -0.161 0.000 2.520 264 N HA -0.172 4.568 4.740 -0.000 0.000 0.185 264 N C 1.704 177.239 175.510 0.041 0.000 1.068 264 N CA 0.339 53.449 53.050 0.099 0.000 0.911 264 N CB -0.496 38.177 38.487 0.310 0.000 0.961 264 N HN 0.559 nan 8.380 nan 0.000 0.446 265 W N 1.008 122.328 121.300 0.034 0.000 2.421 265 W HA 0.071 4.731 4.660 -0.000 0.000 0.270 265 W C 1.197 177.616 176.519 -0.166 0.000 1.233 265 W CA -0.086 57.229 57.345 -0.049 0.000 1.226 265 W CB -0.782 28.586 29.460 -0.153 0.000 1.121 265 W HN 0.033 nan 8.180 nan 0.000 0.579 266 R N 0.005 120.040 120.500 -0.775 0.000 2.092 266 R HA -0.078 4.262 4.340 -0.000 0.000 0.231 266 R C 2.141 178.074 176.300 -0.611 0.000 1.119 266 R CA 1.702 57.325 56.100 -0.795 0.000 0.970 266 R CB -0.842 28.772 30.300 -1.143 0.000 0.864 266 R HN 0.081 nan 8.270 nan 0.000 0.440 267 F N 0.315 119.910 119.950 -0.591 0.000 2.171 267 F HA -0.185 4.342 4.527 -0.000 0.000 0.300 267 F C 2.379 177.819 175.800 -0.600 0.000 1.090 267 F CA 0.940 58.462 58.000 -0.796 0.000 1.293 267 F CB -0.750 37.248 39.000 -1.671 0.000 1.013 267 F HN -0.232 nan 8.300 nan 0.000 0.486 268 V N 0.051 119.823 119.914 -0.237 0.000 2.261 268 V HA -0.286 3.834 4.120 -0.000 0.000 0.246 268 V C 2.218 178.314 176.094 0.004 0.000 1.047 268 V CA 2.073 64.384 62.300 0.018 0.000 1.015 268 V CB -0.763 31.154 31.823 0.156 0.000 0.642 268 V HN 0.307 nan 8.190 nan 0.000 0.446 269 E N 0.069 120.266 120.200 -0.005 0.000 2.049 269 E HA -0.253 4.097 4.350 -0.000 0.000 0.198 269 E C 2.471 179.042 176.600 -0.048 0.000 1.007 269 E CA 1.542 57.940 56.400 -0.004 0.000 0.809 269 E CB -0.236 29.479 29.700 0.024 0.000 0.749 269 E HN 0.537 nan 8.360 nan 0.000 0.450 270 R N 0.718 121.155 120.500 -0.106 0.000 2.148 270 R HA 0.016 4.356 4.340 -0.000 0.000 0.227 270 R C 1.350 177.598 176.300 -0.087 0.000 1.103 270 R CA 0.232 56.262 56.100 -0.118 0.000 0.983 270 R CB -0.058 30.134 30.300 -0.179 0.000 0.874 270 R HN -0.013 nan 8.270 nan 0.000 0.451 279 P HA 0.224 nan 4.420 nan 0.000 0.272 279 P C -1.319 176.162 177.300 0.302 0.000 1.240 279 P CA -0.617 62.556 63.100 0.121 0.000 0.791 279 P CB 0.729 32.403 31.700 -0.043 0.000 0.978 280 V N 2.558 122.683 119.914 0.353 0.000 3.114 280 V HA 0.728 4.848 4.120 -0.000 0.000 0.308 280 V C -1.221 174.873 176.094 0.001 0.000 1.168 280 V CA -0.881 61.587 62.300 0.280 0.000 1.015 280 V CB 1.943 33.923 31.823 0.261 0.000 1.050 280 V HN 0.492 nan 8.190 nan 0.000 0.433 281 I N 2.314 122.765 120.570 -0.198 0.000 2.918 281 I HA 0.473 4.643 4.170 -0.000 0.000 0.301 281 I C -1.708 173.877 176.117 -0.886 0.000 1.312 281 I CA -0.570 60.330 61.300 -0.668 0.000 1.007 281 I CB 2.325 39.517 38.000 -1.347 0.000 1.281 281 I HN 0.713 nan 8.210 nan 0.000 0.440 282 D N 4.438 124.288 120.400 -0.918 0.000 2.393 282 D HA 0.304 4.944 4.640 -0.000 0.000 0.232 282 D C 0.833 176.766 176.300 -0.612 0.000 1.192 282 D CA 0.153 53.444 54.000 -1.181 0.000 0.882 282 D CB 1.474 42.006 40.800 -0.446 0.000 1.038 282 D HN 0.708 nan 8.370 nan 0.000 0.499 283 G N 3.107 111.629 108.800 -0.462 0.000 2.813 283 G HA2 -0.059 3.901 3.960 -0.000 0.000 0.209 283 G HA3 -0.059 3.901 3.960 -0.000 0.000 0.209 283 G C 0.603 175.601 174.900 0.163 0.000 1.150 283 G CA -0.105 44.981 45.100 -0.023 0.000 0.785 283 G HN 0.517 nan 8.290 nan 0.000 0.535 284 E N 0.380 120.583 120.200 0.005 0.000 2.777 284 E HA 0.193 4.543 4.350 -0.000 0.000 0.375 284 E C -2.790 173.708 176.600 -0.170 0.000 1.093 284 E CA -1.348 55.117 56.400 0.109 0.000 0.755 284 E CB 2.043 31.959 29.700 0.360 0.000 1.595 284 E HN 0.103 nan 8.360 nan 0.000 0.380 285 P HA 0.211 nan 4.420 nan 0.000 0.307 285 P C 0.562 177.515 177.300 -0.578 0.000 1.306 285 P CA -0.467 62.495 63.100 -0.229 0.000 0.742 285 P CB 0.575 32.293 31.700 0.030 0.000 1.349 286 I N -2.778 117.251 120.570 -0.902 0.000 2.872 286 I HA 0.078 4.248 4.170 -0.000 0.000 0.291 286 I C -0.221 175.733 176.117 -0.272 0.000 1.216 286 I CA 0.037 60.839 61.300 -0.830 0.000 1.424 286 I CB -0.666 36.345 38.000 -1.649 0.000 1.351 286 I HN 0.110 nan 8.210 nan 0.000 0.592 287 Y N 3.036 123.282 120.300 -0.091 0.000 2.334 287 Y HA 0.335 4.885 4.550 -0.000 0.000 0.328 287 Y C 0.567 176.342 175.900 -0.209 0.000 1.130 287 Y CA -1.421 56.547 58.100 -0.219 0.000 1.163 287 Y CB 0.597 38.953 38.460 -0.174 0.000 1.207 287 Y HN 0.629 nan 8.280 nan 0.000 0.471 288 E N 2.672 122.766 120.200 -0.176 0.000 2.415 288 E HA -0.032 4.318 4.350 -0.000 0.000 0.263 288 E C -0.195 176.181 176.600 -0.373 0.000 0.995 288 E CA 0.347 56.635 56.400 -0.187 0.000 0.915 288 E CB 0.273 29.920 29.700 -0.087 0.000 0.951 288 E HN 0.617 nan 8.360 nan 0.000 0.449 289 E N 1.186 121.299 120.200 -0.144 0.000 3.628 289 E HA -0.267 4.083 4.350 -0.000 0.000 0.309 289 E C -0.284 176.304 176.600 -0.021 0.000 0.839 289 E CA 0.712 57.048 56.400 -0.106 0.000 1.123 289 E CB -1.875 27.716 29.700 -0.182 0.000 1.568 289 E HN 0.595 nan 8.360 nan 0.000 0.440 290 I N 1.433 122.036 120.570 0.056 0.000 2.499 290 I HA 0.217 4.387 4.170 -0.000 0.000 0.296 290 I C -2.168 174.015 176.117 0.110 0.000 0.992 290 I CA -2.211 59.135 61.300 0.077 0.000 1.297 290 I CB 1.164 39.167 38.000 0.005 0.000 1.410 290 I HN -0.273 nan 8.210 nan 0.000 0.507 291 P HA 0.102 nan 4.420 nan 0.000 0.275 291 P C -1.172 176.173 177.300 0.074 0.000 1.228 291 P CA -0.051 63.058 63.100 0.015 0.000 0.786 291 P CB 0.266 31.990 31.700 0.040 0.000 0.927 292 H N 1.799 120.707 119.070 -0.270 0.000 3.237 292 H HA 0.037 4.593 4.556 -0.000 0.000 0.270 292 H C 1.542 176.947 175.328 0.129 0.000 0.900 292 H CA 0.929 56.880 56.048 -0.162 0.000 1.415 292 H CB -0.504 29.071 29.762 -0.312 0.000 1.484 292 H HN 0.877 nan 8.280 nan 0.000 0.540 293 G N 3.114 112.120 108.800 0.344 0.000 2.176 293 G HA2 -0.352 3.608 3.960 -0.000 0.000 0.253 293 G HA3 -0.352 3.608 3.960 -0.000 0.000 0.253 293 G C 0.966 175.823 174.900 -0.071 0.000 0.979 293 G CA 0.197 45.478 45.100 0.303 0.000 0.641 293 G HN 0.760 nan 8.290 nan 0.000 0.530 294 L N -2.846 118.323 121.223 -0.089 0.000 3.417 294 L HA -0.386 3.954 4.340 -0.000 0.000 0.368 294 L C 2.113 178.953 176.870 -0.049 0.000 0.810 294 L CA 2.492 57.177 54.840 -0.258 0.000 3.108 294 L CB -1.937 39.795 42.059 -0.544 0.000 0.687 294 L HN 0.447 nan 8.230 nan 0.000 0.756 295 H N -0.252 118.820 119.070 0.003 0.000 2.353 295 H HA -0.024 4.532 4.556 -0.000 0.000 0.300 295 H C 0.935 176.296 175.328 0.055 0.000 1.090 295 H CA 1.582 57.607 56.048 -0.038 0.000 1.327 295 H CB -0.224 29.336 29.762 -0.336 0.000 1.383 295 H HN 0.381 nan 8.280 nan 0.000 0.508 296 D N 1.138 121.662 120.400 0.207 0.000 2.396 296 D HA -0.002 4.638 4.640 -0.000 0.000 0.225 296 D C 1.068 177.437 176.300 0.115 0.000 1.121 296 D CA -0.243 53.852 54.000 0.159 0.000 0.853 296 D CB 0.831 41.733 40.800 0.171 0.000 1.043 296 D HN 0.485 nan 8.370 nan 0.000 0.500 297 E N 2.253 122.513 120.200 0.100 0.000 2.338 297 E HA -0.172 4.178 4.350 -0.000 0.000 0.197 297 E C 0.239 176.865 176.600 0.045 0.000 1.007 297 E CA 0.848 57.296 56.400 0.079 0.000 0.849 297 E CB -0.208 29.533 29.700 0.068 0.000 0.774 297 E HN 0.389 nan 8.360 nan 0.000 0.506 298 N N 0.504 119.227 118.700 0.039 0.000 2.322 298 N HA 0.024 4.764 4.740 -0.000 0.000 0.194 298 N C -0.037 175.468 175.510 -0.007 0.000 1.126 298 N CA -0.233 52.826 53.050 0.016 0.000 0.845 298 N CB 0.373 38.873 38.487 0.022 0.000 0.976 298 N HN 0.093 nan 8.380 nan 0.000 0.475 299 E N 0.900 121.094 120.200 -0.009 0.000 2.397 299 E HA 0.144 4.494 4.350 -0.000 0.000 0.254 299 E C 0.379 176.876 176.600 -0.172 0.000 1.231 299 E CA -0.251 56.108 56.400 -0.068 0.000 0.954 299 E CB 0.858 30.545 29.700 -0.021 0.000 1.024 299 E HN 0.148 nan 8.360 nan 0.000 0.481 300 L N 1.030 122.044 121.223 -0.349 0.000 2.492 300 L HA 0.017 4.357 4.340 -0.000 0.000 0.280 300 L C 0.395 176.950 176.870 -0.526 0.000 1.240 300 L CA 0.262 54.804 54.840 -0.497 0.000 0.831 300 L CB -0.067 41.501 42.059 -0.818 0.000 1.100 300 L HN 0.190 nan 8.230 nan 0.000 0.505 301 L N 0.381 121.405 121.223 -0.332 0.000 2.325 301 L HA 0.347 4.687 4.340 -0.000 0.000 0.278 301 L C -0.734 176.060 176.870 -0.127 0.000 1.023 301 L CA -0.625 54.103 54.840 -0.187 0.000 0.811 301 L CB 1.213 43.230 42.059 -0.068 0.000 1.249 301 L HN 0.508 nan 8.230 nan 0.000 0.431 302 W N 2.898 124.266 121.300 0.113 0.000 2.210 302 W HA 0.199 4.859 4.660 -0.000 0.000 0.330 302 W C 0.392 176.849 176.519 -0.104 0.000 1.334 302 W CA -0.356 57.014 57.345 0.041 0.000 1.227 302 W CB 0.483 29.918 29.460 -0.041 0.000 1.178 302 W HN 0.292 nan 8.180 nan 0.000 0.560 303 K N 1.829 122.232 120.400 0.005 0.000 2.354 303 K HA 0.114 4.434 4.320 -0.000 0.000 0.238 303 K C 0.996 177.463 176.600 -0.222 0.000 1.068 303 K CA -0.528 55.605 56.287 -0.257 0.000 0.925 303 K CB 0.066 32.145 32.500 -0.702 0.000 1.286 303 K HN 0.485 nan 8.250 nan 0.000 0.500 304 D N 0.346 120.652 120.400 -0.156 0.000 2.149 304 D HA -0.224 4.416 4.640 -0.000 0.000 0.198 304 D C 1.714 178.074 176.300 0.100 0.000 0.990 304 D CA 1.888 55.917 54.000 0.048 0.000 0.839 304 D CB -0.652 40.224 40.800 0.126 0.000 0.948 304 D HN 0.623 nan 8.370 nan 0.000 0.460 305 Y N 0.650 121.069 120.300 0.200 0.000 2.224 305 Y HA -0.011 4.539 4.550 -0.000 0.000 0.289 305 Y C 1.785 177.823 175.900 0.230 0.000 1.146 305 Y CA 1.109 59.346 58.100 0.229 0.000 1.182 305 Y CB -0.880 37.703 38.460 0.205 0.000 0.983 305 Y HN -0.153 nan 8.280 nan 0.000 0.524 306 D N 0.826 121.346 120.400 0.200 0.000 2.097 306 D HA -0.135 4.505 4.640 -0.000 0.000 0.197 306 D C 2.408 178.744 176.300 0.059 0.000 0.984 306 D CA 1.637 55.727 54.000 0.149 0.000 0.826 306 D CB -0.332 40.635 40.800 0.278 0.000 0.973 306 D HN 0.362 nan 8.370 nan 0.000 0.460 307 V N 1.553 121.504 119.914 0.062 0.000 2.332 307 V HA -0.250 3.870 4.120 -0.000 0.000 0.248 307 V C 2.533 178.744 176.094 0.196 0.000 1.055 307 V CA 1.603 63.968 62.300 0.108 0.000 1.038 307 V CB -0.368 31.596 31.823 0.236 0.000 0.651 307 V HN 0.148 nan 8.190 nan 0.000 0.450 308 R N -0.522 120.115 120.500 0.228 0.000 2.075 308 R HA -0.146 4.194 4.340 -0.000 0.000 0.232 308 R C 2.524 178.930 176.300 0.177 0.000 1.126 308 R CA 1.563 57.833 56.100 0.284 0.000 0.963 308 R CB -0.409 30.087 30.300 0.327 0.000 0.858 308 R HN 0.433 nan 8.270 nan 0.000 0.435 309 R N 0.138 120.658 120.500 0.034 0.000 2.083 309 R HA -0.197 4.143 4.340 -0.000 0.000 0.237 309 R C 1.895 177.928 176.300 -0.444 0.000 1.137 309 R CA 1.702 57.578 56.100 -0.374 0.000 0.951 309 R CB -0.313 29.411 30.300 -0.959 0.000 0.851 309 R HN 0.194 nan 8.270 nan 0.000 0.434 310 Y N 0.174 120.252 120.300 -0.371 0.000 2.207 310 Y HA -0.177 4.373 4.550 -0.000 0.000 0.287 310 Y C 2.369 178.125 175.900 -0.240 0.000 1.156 310 Y CA 1.460 59.442 58.100 -0.198 0.000 1.182 310 Y CB -0.445 37.936 38.460 -0.131 0.000 0.979 310 Y HN 0.273 nan 8.280 nan 0.000 0.521 311 A N -0.933 121.736 122.820 -0.251 0.000 1.855 311 A HA -0.186 4.134 4.320 -0.000 0.000 0.215 311 A C 1.901 179.205 177.584 -0.467 0.000 1.191 311 A CA 1.569 53.127 52.037 -0.798 0.000 0.613 311 A CB -1.258 17.477 19.000 -0.442 0.000 0.829 311 A HN 0.484 nan 8.150 nan 0.000 0.442 312 Y N -2.187 117.877 120.300 -0.394 0.000 2.293 312 Y HA -0.202 4.348 4.550 -0.000 0.000 0.291 312 Y C 2.204 177.977 175.900 -0.212 0.000 1.137 312 Y CA 1.026 58.800 58.100 -0.543 0.000 1.202 312 Y CB -0.321 37.255 38.460 -1.473 0.000 0.990 312 Y HN 0.461 nan 8.280 nan 0.000 0.537 313 W N -0.494 120.701 121.300 -0.175 0.000 2.381 313 W HA -0.158 4.502 4.660 0.000 0.000 0.301 313 W C 2.911 179.515 176.519 0.141 0.000 1.205 313 W CA 1.486 58.852 57.345 0.035 0.000 1.285 313 W CB -1.238 28.285 29.460 0.105 0.000 1.133 313 W HN -0.027 nan 8.180 nan 0.000 0.521 314 S N -0.379 115.510 115.700 0.315 0.000 2.355 314 S HA -0.130 4.340 4.470 -0.000 0.000 0.222 314 S C 1.941 176.684 174.600 0.239 0.000 1.031 314 S CA 1.684 60.067 58.200 0.304 0.000 0.993 314 S CB -0.586 62.785 63.200 0.285 0.000 0.859 314 S HN -0.068 nan 8.310 nan 0.000 0.453 315 V N 1.094 121.118 119.914 0.184 0.000 2.307 315 V HA -0.066 4.054 4.120 -0.000 0.000 0.245 315 V C 2.103 178.378 176.094 0.301 0.000 1.045 315 V CA 1.680 64.112 62.300 0.221 0.000 1.024 315 V CB -0.860 31.103 31.823 0.232 0.000 0.651 315 V HN 0.486 nan 8.190 nan 0.000 0.449 316 F N 0.683 120.679 119.950 0.076 0.000 2.451 316 F HA 0.031 4.558 4.527 -0.000 0.000 0.299 316 F C 2.242 178.067 175.800 0.042 0.000 1.101 316 F CA 0.708 58.748 58.000 0.066 0.000 1.436 316 F CB -0.858 38.199 39.000 0.096 0.000 1.074 316 F HN 0.111 nan 8.300 nan 0.000 0.553 317 A N -0.846 122.121 122.820 0.243 0.000 2.123 317 A HA 0.410 4.730 4.320 -0.000 0.000 0.214 317 A C 2.031 179.688 177.584 0.121 0.000 1.152 317 A CA 1.147 53.283 52.037 0.164 0.000 0.728 317 A CB -0.683 18.462 19.000 0.243 0.000 0.814 317 A HN 0.515 nan 8.150 nan 0.000 0.464 318 G N -1.913 106.963 108.800 0.126 0.000 2.273 318 G HA2 -0.102 3.858 3.960 -0.000 0.000 0.162 318 G HA3 -0.102 3.858 3.960 -0.000 0.000 0.162 318 G C 0.255 175.212 174.900 0.094 0.000 1.006 318 G CA 0.121 45.275 45.100 0.090 0.000 0.704 318 G HN 0.420 nan 8.290 nan 0.000 0.487 319 S N 0.339 116.107 115.700 0.114 0.000 2.568 319 S HA 0.409 4.879 4.470 -0.000 0.000 0.282 319 S C 1.244 175.862 174.600 0.031 0.000 1.338 319 S CA 0.321 58.533 58.200 0.020 0.000 1.045 319 S CB 0.206 63.386 63.200 -0.034 0.000 0.873 319 S HN 0.849 nan 8.310 nan 0.000 0.516 320 F N 0.323 120.252 119.950 -0.036 0.000 2.710 320 F HA 0.509 5.036 4.527 -0.000 0.000 0.298 320 F C 0.937 176.623 175.800 -0.190 0.000 1.137 320 F CA 0.303 58.343 58.000 0.067 0.000 1.444 320 F CB -0.335 38.686 39.000 0.035 0.000 1.111 320 F HN 0.595 nan 8.300 nan 0.000 0.580 321 G N -1.057 107.263 108.800 -0.800 0.000 2.494 321 G HA2 0.435 4.395 3.960 -0.000 0.000 0.308 321 G HA3 0.435 4.395 3.960 -0.000 0.000 0.308 321 G C -2.320 172.220 174.900 -0.600 0.000 1.263 321 G CA -0.738 43.745 45.100 -1.028 0.000 0.840 321 G HN 0.418 nan 8.290 nan 0.000 0.479 322 H N -1.268 117.524 119.070 -0.463 0.000 3.038 322 H HA 0.685 5.241 4.556 -0.000 0.000 0.362 322 H C -1.071 174.310 175.328 0.088 0.000 1.167 322 H CA -0.178 55.754 56.048 -0.193 0.000 1.197 322 H CB 2.154 31.901 29.762 -0.025 0.000 1.840 322 H HN 0.537 nan 8.280 nan 0.000 0.540 323 T N 4.395 118.669 114.554 -0.466 0.000 2.794 323 T HA 0.221 4.571 4.350 -0.000 0.000 0.280 323 T C -1.115 173.405 174.700 -0.299 0.000 0.987 323 T CA -0.368 61.667 62.100 -0.108 0.000 0.993 323 T CB 0.123 69.040 68.868 0.080 0.000 0.939 323 T HN 0.419 nan 8.240 nan 0.000 0.449 324 Y N 1.981 122.248 120.300 -0.056 0.000 2.453 324 Y HA 0.713 5.263 4.550 -0.000 0.000 0.326 324 Y C 0.062 175.925 175.900 -0.062 0.000 1.186 324 Y CA -0.621 57.505 58.100 0.043 0.000 1.200 324 Y CB 1.280 39.895 38.460 0.259 0.000 1.247 324 Y HN 0.743 nan 8.280 nan 0.000 0.482 325 G N 3.355 111.542 108.800 -1.022 0.000 2.706 325 G HA2 0.359 4.319 3.960 -0.000 0.000 0.297 325 G HA3 0.359 4.319 3.960 -0.000 0.000 0.297 325 G C -2.463 171.687 174.900 -1.251 0.000 1.403 325 G CA -0.663 43.737 45.100 -1.166 0.000 0.954 325 G HN 0.813 nan 8.290 nan 0.000 0.500 326 H N 1.337 119.869 119.070 -0.897 0.000 2.600 326 H HA 0.317 4.873 4.556 -0.000 0.000 0.357 326 H C 0.831 175.949 175.328 -0.350 0.000 1.106 326 H CA -0.638 55.158 56.048 -0.419 0.000 1.193 326 H CB 2.472 32.154 29.762 -0.132 0.000 1.594 326 H HN 0.515 nan 8.280 nan 0.000 0.526 327 N N 2.273 120.934 118.700 -0.064 0.000 2.060 327 N HA -0.186 4.554 4.740 -0.000 0.000 0.195 327 N C 1.244 176.827 175.510 0.121 0.000 1.028 327 N CA 2.193 55.294 53.050 0.084 0.000 0.861 327 N CB 0.160 38.689 38.487 0.070 0.000 1.029 327 N HN 0.435 nan 8.380 nan 0.000 0.428 328 S N -0.107 115.769 115.700 0.293 0.000 2.371 328 S HA 0.129 4.599 4.470 -0.000 0.000 0.224 328 S C 1.149 175.661 174.600 -0.148 0.000 1.029 328 S CA 0.175 58.410 58.200 0.058 0.000 0.978 328 S CB 0.035 63.249 63.200 0.024 0.000 0.833 328 S HN 0.273 nan 8.310 nan 0.000 0.466 332 F N 1.463 121.292 119.950 -0.202 0.000 2.829 332 F HA -0.223 4.304 4.527 -0.000 0.000 0.237 332 F C 0.272 176.058 175.800 -0.023 0.000 1.017 332 F CA 0.442 58.258 58.000 -0.307 0.000 0.882 332 F CB -1.095 37.526 39.000 -0.632 0.000 0.795 332 F HN 0.454 nan 8.300 nan 0.000 0.848 333 I N 1.860 122.522 120.570 0.153 0.000 2.556 333 I HA 0.238 4.408 4.170 -0.000 0.000 0.284 333 I C 0.391 176.637 176.117 0.214 0.000 1.114 333 I CA -0.161 61.218 61.300 0.133 0.000 1.418 333 I CB 0.345 38.370 38.000 0.042 0.000 1.394 333 I HN 0.194 nan 8.210 nan 0.000 0.552 334 K N 7.147 127.647 120.400 0.166 0.000 2.395 334 K HA 0.576 4.896 4.320 -0.000 0.000 0.247 334 K C -2.534 174.115 176.600 0.081 0.000 0.973 334 K CA -1.771 54.616 56.287 0.167 0.000 0.828 334 K CB 1.079 33.726 32.500 0.246 0.000 1.272 334 K HN 0.295 nan 8.250 nan 0.000 0.439 335 P HA -0.002 nan 4.420 nan 0.000 0.265 335 P C 0.425 177.754 177.300 0.047 0.000 1.193 335 P CA 0.825 63.956 63.100 0.052 0.000 0.765 335 P CB 0.441 32.183 31.700 0.070 0.000 0.823 336 G N 0.606 109.422 108.800 0.027 0.000 2.157 336 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.248 336 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.248 336 G C -0.127 174.782 174.900 0.014 0.000 0.979 336 G CA -0.122 44.989 45.100 0.019 0.000 0.650 336 G HN 0.545 nan 8.290 nan 0.000 0.529 337 V N 0.082 120.006 119.914 0.017 0.000 2.735 337 V HA 0.804 4.924 4.120 -0.000 0.000 0.310 337 V C 0.886 176.979 176.094 -0.001 0.000 1.061 337 V CA -0.308 61.997 62.300 0.009 0.000 0.913 337 V CB 1.941 33.776 31.823 0.021 0.000 1.005 337 V HN 0.844 nan 8.190 nan 0.000 0.428 338 G N 1.856 110.648 108.800 -0.014 0.000 2.364 338 G HA2 0.509 4.469 3.960 -0.000 0.000 0.267 338 G HA3 0.509 4.469 3.960 -0.000 0.000 0.267 338 G C 0.233 175.112 174.900 -0.035 0.000 1.233 338 G CA 0.191 45.276 45.100 -0.025 0.000 0.885 338 G HN 1.063 nan 8.290 nan 0.000 0.490 339 G N 0.384 109.163 108.800 -0.035 0.000 2.377 339 G HA2 0.660 4.620 3.960 -0.000 0.000 0.299 339 G HA3 0.660 4.620 3.960 -0.000 0.000 0.299 339 G C 0.172 175.015 174.900 -0.095 0.000 1.150 339 G CA 0.181 45.255 45.100 -0.043 0.000 0.847 339 G HN 0.984 nan 8.290 nan 0.000 0.501 340 A N 1.351 124.076 122.820 -0.159 0.000 2.302 340 A HA 0.609 4.929 4.320 -0.000 0.000 0.285 340 A C -0.057 177.349 177.584 -0.296 0.000 1.105 340 A CA -0.464 51.338 52.037 -0.391 0.000 0.816 340 A CB -0.067 18.554 19.000 -0.632 0.000 1.067 340 A HN 1.339 nan 8.150 nan 0.000 0.489 341 Y N -0.402 119.900 120.300 0.005 0.000 3.589 341 Y HA -0.228 4.322 4.550 -0.000 0.000 0.218 341 Y C 1.597 177.499 175.900 0.004 0.000 1.234 341 Y CA 1.309 59.410 58.100 0.001 0.000 1.576 341 Y CB -1.910 36.542 38.460 -0.015 0.000 1.487 341 Y HN 2.194 nan 8.280 nan 0.000 0.616 342 G N -1.609 107.231 108.800 0.067 0.000 2.155 342 G HA2 -0.041 3.919 3.960 -0.000 0.000 0.257 342 G HA3 -0.041 3.919 3.960 -0.000 0.000 0.257 342 G C 0.514 175.443 174.900 0.047 0.000 0.983 342 G CA 0.150 45.280 45.100 0.050 0.000 0.676 342 G HN 1.709 nan 8.290 nan 0.000 0.528 343 A N -0.572 122.281 122.820 0.056 0.000 2.524 343 A HA 0.614 4.934 4.320 -0.000 0.000 0.250 343 A C 1.131 178.730 177.584 0.024 0.000 1.078 343 A CA 1.450 53.519 52.037 0.053 0.000 0.761 343 A CB 0.260 19.297 19.000 0.062 0.000 1.012 343 A HN 0.541 nan 8.150 nan 0.000 0.500 344 K N 1.150 121.563 120.400 0.021 0.000 2.493 344 K HA 0.104 4.424 4.320 -0.000 0.000 0.201 344 K C 0.562 177.148 176.600 -0.023 0.000 1.355 344 K CA -0.049 56.238 56.287 0.001 0.000 0.953 344 K CB 0.227 32.730 32.500 0.004 0.000 1.316 344 K HN 0.681 nan 8.250 nan 0.000 0.522 345 K N 3.312 123.701 120.400 -0.018 0.000 2.447 345 K HA 0.081 4.401 4.320 -0.000 0.000 0.281 345 K C -2.593 173.915 176.600 -0.153 0.000 1.031 345 K CA -1.652 54.593 56.287 -0.069 0.000 1.019 345 K CB 0.496 32.980 32.500 -0.026 0.000 0.918 345 K HN -0.237 nan 8.250 nan 0.000 0.476 346 P HA -0.116 nan 4.420 nan 0.000 0.267 346 P C 0.566 177.524 177.300 -0.571 0.000 1.200 346 P CA -0.206 62.562 63.100 -0.554 0.000 0.772 346 P CB 0.223 31.224 31.700 -1.165 0.000 0.855 347 W N 3.850 124.903 121.300 -0.413 0.000 2.325 347 W HA -0.265 4.395 4.660 0.000 0.000 0.299 347 W C 1.207 177.602 176.519 -0.207 0.000 1.215 347 W CA 1.371 58.544 57.345 -0.286 0.000 1.244 347 W CB -1.946 27.455 29.460 -0.099 0.000 1.140 347 W HN 0.439 nan 8.180 nan 0.000 0.523 348 Y N 0.672 120.356 120.300 -1.027 0.000 2.439 348 Y HA 0.009 4.559 4.550 -0.000 0.000 0.292 348 Y C 1.741 177.436 175.900 -0.342 0.000 1.130 348 Y CA 1.242 58.814 58.100 -0.880 0.000 1.254 348 Y CB -1.440 36.391 38.460 -1.048 0.000 1.000 348 Y HN -0.146 nan 8.280 nan 0.000 0.554 349 D N 0.927 121.106 120.400 -0.368 0.000 2.213 349 D HA 0.037 4.677 4.640 -0.000 0.000 0.205 349 D C 2.227 178.435 176.300 -0.153 0.000 0.961 349 D CA 1.217 55.123 54.000 -0.157 0.000 0.853 349 D CB -0.273 40.424 40.800 -0.172 0.000 0.967 349 D HN 0.457 nan 8.370 nan 0.000 0.496 350 A N 0.807 123.466 122.820 -0.269 0.000 2.125 350 A HA -0.077 4.243 4.320 -0.000 0.000 0.219 350 A C 2.158 179.521 177.584 -0.368 0.000 1.156 350 A CA 0.533 52.332 52.037 -0.397 0.000 0.671 350 A CB -0.722 17.769 19.000 -0.848 0.000 0.794 350 A HN 0.220 nan 8.150 nan 0.000 0.459 351 L N -0.935 120.132 121.223 -0.260 0.000 2.450 351 L HA -0.159 4.181 4.340 -0.000 0.000 0.224 351 L C 1.496 178.441 176.870 0.125 0.000 1.149 351 L CA 1.174 55.911 54.840 -0.171 0.000 0.816 351 L CB -0.506 41.554 42.059 0.002 0.000 0.932 351 L HN 0.489 nan 8.230 nan 0.000 0.449 352 N N -1.478 117.263 118.700 0.069 0.000 2.280 352 N HA 0.009 4.749 4.740 -0.000 0.000 0.192 352 N C -0.257 175.336 175.510 0.138 0.000 1.109 352 N CA -0.318 52.803 53.050 0.118 0.000 0.855 352 N CB 0.414 38.950 38.487 0.081 0.000 0.974 352 N HN 0.165 nan 8.380 nan 0.000 0.482 353 D N 1.093 121.584 120.400 0.151 0.000 2.399 353 D HA 0.013 4.653 4.640 -0.000 0.000 0.241 353 D C -1.197 175.246 176.300 0.240 0.000 1.133 353 D CA -1.702 52.424 54.000 0.210 0.000 0.890 353 D CB 0.829 41.819 40.800 0.317 0.000 1.201 353 D HN 0.035 nan 8.370 nan 0.000 0.432 354 P HA -0.131 nan 4.420 nan 0.000 0.215 354 P C 1.400 178.816 177.300 0.193 0.000 1.157 354 P CA 1.284 64.492 63.100 0.180 0.000 0.863 354 P CB 0.114 31.910 31.700 0.160 0.000 0.787 355 G N -0.369 108.578 108.800 0.244 0.000 2.514 355 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.217 355 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.217 355 G C 1.657 176.607 174.900 0.085 0.000 1.198 355 G CA 1.065 46.333 45.100 0.279 0.000 0.780 355 G HN 0.214 nan 8.290 nan 0.000 0.565 356 Y N 1.914 122.133 120.300 -0.135 0.000 2.193 356 Y HA -0.135 4.415 4.550 -0.000 0.000 0.285 356 Y C 2.280 178.062 175.900 -0.196 0.000 1.166 356 Y CA 1.999 59.800 58.100 -0.499 0.000 1.181 356 Y CB -0.091 38.298 38.460 -0.118 0.000 0.976 356 Y HN 0.200 nan 8.280 nan 0.000 0.520 357 N N 0.369 119.024 118.700 -0.076 0.000 2.336 357 N HA 0.013 4.753 4.740 -0.000 0.000 0.189 357 N C -0.153 175.231 175.510 -0.211 0.000 1.113 357 N CA 0.269 53.216 53.050 -0.172 0.000 0.858 357 N CB 0.268 38.753 38.487 -0.005 0.000 0.970 357 N HN 0.553 nan 8.380 nan 0.000 0.471 361 Y N 1.987 122.305 120.300 0.029 0.000 2.439 361 Y HA 0.075 4.625 4.550 -0.000 0.000 0.292 361 Y C 2.280 178.327 175.900 0.245 0.000 1.130 361 Y CA 0.716 58.922 58.100 0.176 0.000 1.254 361 Y CB -0.180 38.389 38.460 0.182 0.000 1.000 361 Y HN 0.154 nan 8.280 nan 0.000 0.554 362 L N 0.777 122.137 121.223 0.229 0.000 2.044 362 L HA -0.108 4.232 4.340 -0.000 0.000 0.205 362 L C 2.332 179.049 176.870 -0.255 0.000 1.075 362 L CA 1.851 56.680 54.840 -0.018 0.000 0.747 362 L CB -0.775 41.131 42.059 -0.254 0.000 0.903 362 L HN 0.083 nan 8.230 nan 0.000 0.435 363 K N -0.497 119.751 120.400 -0.254 0.000 2.009 363 K HA -0.222 4.098 4.320 -0.000 0.000 0.210 363 K C 1.921 178.288 176.600 -0.389 0.000 1.049 363 K CA 1.864 57.877 56.287 -0.458 0.000 0.929 363 K CB -0.159 32.258 32.500 -0.138 0.000 0.714 363 K HN 0.405 nan 8.250 nan 0.000 0.440 364 N N 1.137 119.750 118.700 -0.146 0.000 2.104 364 N HA -0.163 4.577 4.740 -0.000 0.000 0.190 364 N C 1.071 176.436 175.510 -0.241 0.000 1.024 364 N CA 0.588 53.602 53.050 -0.060 0.000 0.853 364 N CB -0.627 37.964 38.487 0.174 0.000 1.008 364 N HN 0.149 nan 8.380 nan 0.000 0.424 368 T N 0.245 114.354 114.554 -0.741 0.000 3.067 368 T HA 0.241 4.591 4.350 -0.000 0.000 0.257 368 T C 0.069 174.084 174.700 -1.142 0.000 1.105 368 T CA 0.937 62.488 62.100 -0.914 0.000 1.104 368 T CB -0.067 68.237 68.868 -0.939 0.000 0.925 368 T HN -0.059 nan 8.240 nan 0.000 0.498 369 F N 0.402 119.941 119.950 -0.684 0.000 2.593 369 F HA 0.471 4.998 4.527 -0.000 0.000 0.320 369 F C -2.446 172.873 175.800 -0.803 0.000 1.060 369 F CA -3.097 54.270 58.000 -1.055 0.000 0.940 369 F CB 0.492 38.535 39.000 -1.595 0.000 1.268 369 F HN -0.340 nan 8.300 nan 0.000 0.475 370 P HA -0.097 nan 4.420 nan 0.000 0.257 370 P C 0.110 177.358 177.300 -0.086 0.000 1.162 370 P CA 0.742 63.716 63.100 -0.210 0.000 0.762 370 P CB 0.172 31.851 31.700 -0.034 0.000 0.753 371 F N 3.161 122.930 119.950 -0.302 0.000 2.188 371 F HA 0.026 4.553 4.527 -0.000 0.000 0.289 371 F C 1.778 177.195 175.800 -0.640 0.000 1.082 371 F CA 1.151 58.822 58.000 -0.548 0.000 1.282 371 F CB -0.216 38.301 39.000 -0.804 0.000 1.060 371 F HN 0.130 nan 8.300 nan 0.000 0.493 372 F N 1.085 121.080 119.950 0.074 0.000 2.456 372 F HA -0.042 4.485 4.527 -0.000 0.000 0.298 372 F C 2.316 178.190 175.800 0.123 0.000 1.104 372 F CA 0.800 58.864 58.000 0.105 0.000 1.435 372 F CB -0.702 38.440 39.000 0.236 0.000 1.078 372 F HN 0.101 nan 8.300 nan 0.000 0.546 373 E N 1.255 121.577 120.200 0.203 0.000 2.489 373 E HA -0.058 4.291 4.350 -0.000 0.000 0.193 373 E C 0.661 177.297 176.600 0.061 0.000 1.057 373 E CA -0.128 56.361 56.400 0.149 0.000 0.866 373 E CB -0.324 29.449 29.700 0.122 0.000 0.916 373 E HN 0.332 nan 8.360 nan 0.000 0.500 374 R N 1.601 122.094 120.500 -0.012 0.000 2.537 374 R HA 0.216 4.556 4.340 -0.000 0.000 0.280 374 R C -0.287 176.045 176.300 0.053 0.000 1.058 374 R CA -0.059 55.990 56.100 -0.085 0.000 1.057 374 R CB 0.755 30.909 30.300 -0.244 0.000 0.973 374 R HN 0.065 nan 8.270 nan 0.000 0.438 375 V N 1.871 121.754 119.914 -0.051 0.000 2.925 375 V HA 0.645 4.765 4.120 -0.000 0.000 0.311 375 V C -2.658 173.390 176.094 -0.075 0.000 1.104 375 V CA -2.631 59.658 62.300 -0.018 0.000 0.954 375 V CB 1.924 33.732 31.823 -0.026 0.000 1.022 375 V HN 0.776 nan 8.190 nan 0.000 0.427 376 P HA 0.393 nan 4.420 nan 0.000 0.275 376 P C -1.189 176.072 177.300 -0.065 0.000 1.227 376 P CA 0.482 63.549 63.100 -0.056 0.000 0.781 376 P CB 0.946 32.638 31.700 -0.014 0.000 0.906 377 D N 1.827 122.181 120.400 -0.076 0.000 2.351 377 D HA 0.038 4.678 4.640 -0.000 0.000 0.235 377 D C 0.847 177.107 176.300 -0.066 0.000 1.331 377 D CA -0.213 53.744 54.000 -0.070 0.000 0.959 377 D CB 0.704 41.455 40.800 -0.082 0.000 1.432 377 D HN 0.037 nan 8.370 nan 0.000 0.544 378 Q N 0.505 120.260 119.800 -0.074 0.000 2.364 378 Q HA -0.078 4.262 4.340 -0.000 0.000 0.207 378 Q C 1.713 177.680 176.000 -0.054 0.000 0.970 378 Q CA 0.919 56.671 55.803 -0.084 0.000 0.888 378 Q CB -0.073 28.589 28.738 -0.127 0.000 0.951 378 Q HN 0.576 nan 8.270 nan 0.000 0.469 379 S N -0.649 115.025 115.700 -0.043 0.000 2.507 379 S HA -0.050 4.420 4.470 -0.000 0.000 0.235 379 S C 1.877 176.471 174.600 -0.011 0.000 0.988 379 S CA 0.589 58.773 58.200 -0.026 0.000 0.944 379 S CB -0.250 62.935 63.200 -0.024 0.000 0.762 379 S HN 0.109 nan 8.310 nan 0.000 0.526 380 V N 1.340 121.246 119.914 -0.013 0.000 2.759 380 V HA 0.128 4.248 4.120 -0.000 0.000 0.256 380 V C 1.008 177.127 176.094 0.043 0.000 1.080 380 V CA 0.968 63.275 62.300 0.012 0.000 1.101 380 V CB -0.716 31.099 31.823 -0.012 0.000 0.698 380 V HN 0.557 nan 8.190 nan 0.000 0.477 381 I N 1.000 121.583 120.570 0.021 0.000 2.297 381 I HA 0.474 4.644 4.170 -0.000 0.000 0.291 381 I C 0.436 176.564 176.117 0.019 0.000 1.033 381 I CA -0.131 61.188 61.300 0.032 0.000 1.253 381 I CB 0.985 38.991 38.000 0.009 0.000 1.396 381 I HN 0.112 nan 8.210 nan 0.000 0.476 382 A N 4.810 127.648 122.820 0.031 0.000 2.264 382 A HA 0.882 5.202 4.320 -0.000 0.000 0.304 382 A C 0.693 178.281 177.584 0.007 0.000 1.100 382 A CA 0.367 52.410 52.037 0.011 0.000 0.839 382 A CB 0.518 19.520 19.000 0.003 0.000 1.121 382 A HN 0.991 nan 8.150 nan 0.000 0.496 383 G N -0.500 108.298 108.800 -0.004 0.000 2.553 383 G HA2 0.002 3.962 3.960 -0.000 0.000 0.242 383 G HA3 0.002 3.962 3.960 -0.000 0.000 0.242 383 G C -0.095 174.803 174.900 -0.003 0.000 1.277 383 G CA 0.482 45.580 45.100 -0.005 0.000 0.910 383 G HN 1.448 nan 8.290 nan 0.000 0.576 384 Q N 0.400 120.200 119.800 0.001 0.000 2.331 384 Q HA 0.587 4.927 4.340 -0.000 0.000 0.257 384 Q C 0.082 176.088 176.000 0.009 0.000 0.957 384 Q CA -0.490 55.314 55.803 0.001 0.000 0.923 384 Q CB 0.791 29.530 28.738 0.002 0.000 1.212 384 Q HN 0.720 nan 8.270 nan 0.000 0.443 385 N N 1.968 120.668 118.700 -0.001 0.000 2.513 385 N HA 0.509 5.249 4.740 -0.000 0.000 0.274 385 N C -0.218 175.299 175.510 0.013 0.000 1.189 385 N CA 0.235 53.285 53.050 -0.000 0.000 0.975 385 N CB 1.042 39.504 38.487 -0.041 0.000 1.157 385 N HN 0.705 nan 8.380 nan 0.000 0.465 386 G N 0.489 109.312 108.800 0.039 0.000 2.616 386 G HA2 0.250 4.210 3.960 -0.000 0.000 0.268 386 G HA3 0.250 4.210 3.960 -0.000 0.000 0.268 386 G C -0.513 174.423 174.900 0.060 0.000 1.213 386 G CA -0.302 44.840 45.100 0.070 0.000 0.926 386 G HN 0.642 nan 8.290 nan 0.000 0.523 387 E N -0.474 119.778 120.200 0.086 0.000 2.232 387 E HA 0.450 4.800 4.350 -0.000 0.000 0.264 387 E C 0.378 177.070 176.600 0.152 0.000 0.973 387 E CA -0.708 55.743 56.400 0.084 0.000 0.849 387 E CB 1.853 31.577 29.700 0.039 0.000 1.198 387 E HN 0.575 nan 8.360 nan 0.000 0.407 388 R N -0.299 120.311 120.500 0.183 0.000 3.793 388 R HA -0.320 4.020 4.340 -0.000 0.000 0.464 388 R C 1.516 178.226 176.300 0.683 0.000 0.241 388 R CA 1.942 58.247 56.100 0.342 0.000 1.464 388 R CB -1.470 28.800 30.300 -0.050 0.000 0.954 388 R HN 0.599 nan 8.270 nan 0.000 0.583 389 Y N 1.167 121.755 120.300 0.480 0.000 2.403 389 Y HA -0.084 4.466 4.550 -0.000 0.000 0.291 389 Y C 1.950 178.122 175.900 0.453 0.000 1.143 389 Y CA 1.343 59.740 58.100 0.496 0.000 1.257 389 Y CB -0.376 38.311 38.460 0.377 0.000 0.984 389 Y HN 0.344 nan 8.280 nan 0.000 0.550 390 D N -0.019 120.661 120.400 0.467 0.000 2.349 390 D HA -0.047 4.593 4.640 -0.000 0.000 0.224 390 D C 0.812 177.243 176.300 0.219 0.000 1.029 390 D CA 0.168 54.361 54.000 0.322 0.000 0.879 390 D CB -0.055 40.904 40.800 0.266 0.000 0.906 390 D HN 0.197 nan 8.370 nan 0.000 0.528 391 R N 1.584 122.201 120.500 0.196 0.000 2.387 391 R HA 0.282 4.622 4.340 -0.000 0.000 0.321 391 R C -0.233 176.013 176.300 -0.089 0.000 1.174 391 R CA -0.298 55.780 56.100 -0.037 0.000 1.002 391 R CB 0.061 30.220 30.300 -0.235 0.000 1.028 391 R HN -0.142 nan 8.270 nan 0.000 0.482 392 A N 4.961 127.765 122.820 -0.028 0.000 2.483 392 A HA 0.160 4.480 4.320 -0.000 0.000 0.238 392 A C -0.021 177.495 177.584 -0.113 0.000 1.070 392 A CA -0.071 51.964 52.037 -0.004 0.000 0.770 392 A CB 0.315 19.344 19.000 0.048 0.000 1.008 392 A HN 0.856 nan 8.150 nan 0.000 0.497 393 I N 0.869 121.426 120.570 -0.022 0.000 2.582 393 I HA 0.664 4.834 4.170 -0.000 0.000 0.292 393 I C -0.079 176.165 176.117 0.211 0.000 1.066 393 I CA -0.432 60.836 61.300 -0.053 0.000 1.053 393 I CB 1.785 39.675 38.000 -0.184 0.000 1.241 393 I HN 0.794 nan 8.210 nan 0.000 0.421 394 A N 4.509 127.409 122.820 0.133 0.000 2.413 394 A HA 0.861 5.181 4.320 -0.000 0.000 0.307 394 A C -0.807 176.778 177.584 0.002 0.000 1.087 394 A CA -0.504 51.618 52.037 0.142 0.000 0.750 394 A CB 2.114 21.140 19.000 0.042 0.000 1.296 394 A HN 0.609 nan 8.150 nan 0.000 0.423 395 T N -0.196 114.265 114.554 -0.155 0.000 2.868 395 T HA 0.772 5.122 4.350 -0.000 0.000 0.306 395 T C -1.143 173.334 174.700 -0.371 0.000 1.224 395 T CA -0.557 61.366 62.100 -0.295 0.000 1.012 395 T CB 1.099 69.667 68.868 -0.500 0.000 1.221 395 T HN 1.314 nan 8.240 nan 0.000 0.499 396 R N 0.714 120.967 120.500 -0.412 0.000 2.712 396 R HA 0.745 5.085 4.340 -0.000 0.000 0.272 396 R C -0.097 175.767 176.300 -0.726 0.000 1.032 396 R CA -1.109 54.600 56.100 -0.651 0.000 0.874 396 R CB 0.535 30.569 30.300 -0.443 0.000 1.256 396 R HN 0.769 nan 8.270 nan 0.000 0.468 397 G N -0.020 108.057 108.800 -1.205 0.000 2.945 397 G HA2 0.182 4.142 3.960 -0.000 0.000 0.156 397 G HA3 0.182 4.142 3.960 -0.000 0.000 0.156 397 G C -0.251 174.454 174.900 -0.325 0.000 1.375 397 G CA -0.570 44.152 45.100 -0.630 0.000 1.039 397 G HN 0.552 nan 8.290 nan 0.000 0.586 398 N N 0.498 119.133 118.700 -0.108 0.000 2.402 398 N HA 0.020 4.760 4.740 -0.000 0.000 0.174 398 N C 0.632 176.149 175.510 0.012 0.000 1.027 398 N CA 1.210 54.244 53.050 -0.026 0.000 0.891 398 N CB 0.419 38.932 38.487 0.044 0.000 1.016 398 N HN 0.580 nan 8.380 nan 0.000 0.439 399 D N -1.212 119.251 120.400 0.104 0.000 2.513 399 D HA 0.021 4.661 4.640 -0.000 0.000 0.222 399 D C -0.166 176.297 176.300 0.270 0.000 1.210 399 D CA -0.457 53.657 54.000 0.189 0.000 0.825 399 D CB -0.560 40.408 40.800 0.280 0.000 1.037 399 D HN 0.312 nan 8.370 nan 0.000 0.506 400 Y N -0.246 120.068 120.300 0.023 0.000 2.581 400 Y HA 0.647 5.197 4.550 -0.000 0.000 0.337 400 Y C -1.855 173.926 175.900 -0.198 0.000 1.108 400 Y CA -1.730 56.330 58.100 -0.067 0.000 1.033 400 Y CB 0.817 39.250 38.460 -0.045 0.000 1.318 400 Y HN -0.093 nan 8.280 nan 0.000 0.459 404 Y N 4.935 125.314 120.300 0.132 0.000 2.383 404 Y HA 0.651 5.201 4.550 -0.000 0.000 0.344 404 Y C 0.161 176.055 175.900 -0.011 0.000 0.986 404 Y CA -0.132 57.899 58.100 -0.114 0.000 1.175 404 Y CB 1.041 39.185 38.460 -0.525 0.000 1.152 404 Y HN 0.734 nan 8.280 nan 0.000 0.511 405 N N 5.887 124.254 118.700 -0.555 0.000 2.518 405 N HA 0.033 4.773 4.740 -0.000 0.000 0.254 405 N C -0.151 174.803 175.510 -0.927 0.000 0.979 405 N CA -0.330 52.423 53.050 -0.494 0.000 0.930 405 N CB 0.398 38.789 38.487 -0.160 0.000 1.152 405 N HN 0.846 nan 8.380 nan 0.000 0.505 406 Y N 2.973 122.836 120.300 -0.727 0.000 2.243 406 Y HA -0.101 4.449 4.550 -0.000 0.000 0.293 406 Y C 2.195 177.859 175.900 -0.394 0.000 1.124 406 Y CA 2.276 60.005 58.100 -0.619 0.000 1.159 406 Y CB 0.013 38.302 38.460 -0.285 0.000 1.008 406 Y HN 0.586 nan 8.280 nan 0.000 0.527 407 T N -3.968 110.454 114.554 -0.219 0.000 3.035 407 T HA 0.282 4.632 4.350 -0.000 0.000 0.259 407 T C 1.705 176.331 174.700 -0.124 0.000 1.078 407 T CA 0.695 62.622 62.100 -0.287 0.000 1.132 407 T CB -0.255 68.538 68.868 -0.125 0.000 0.900 407 T HN 0.630 nan 8.240 nan 0.000 0.480 408 G N 1.709 110.545 108.800 0.060 0.000 2.159 408 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.227 408 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.227 408 G C 0.125 175.232 174.900 0.345 0.000 0.986 408 G CA -0.015 45.279 45.100 0.322 0.000 0.651 408 G HN 0.831 nan 8.290 nan 0.000 0.523 409 R N 1.212 121.935 120.500 0.371 0.000 2.585 409 R HA 0.331 4.671 4.340 -0.000 0.000 0.275 409 R C -1.429 174.997 176.300 0.209 0.000 1.018 409 R CA -0.563 55.712 56.100 0.291 0.000 1.072 409 R CB 0.205 30.682 30.300 0.295 0.000 0.953 409 R HN 0.159 nan 8.270 nan 0.000 0.419 413 V N 1.859 121.887 119.914 0.190 0.000 2.417 413 V HA 0.246 4.366 4.120 -0.000 0.000 0.291 413 V C -0.322 175.911 176.094 0.233 0.000 1.024 413 V CA -0.689 61.759 62.300 0.248 0.000 0.861 413 V CB 1.729 33.793 31.823 0.402 0.000 0.985 413 V HN 0.630 nan 8.190 nan 0.000 0.436 414 D N 3.713 124.232 120.400 0.199 0.000 2.422 414 D HA 0.227 4.867 4.640 -0.000 0.000 0.227 414 D C 0.640 177.136 176.300 0.327 0.000 1.190 414 D CA -0.330 53.772 54.000 0.170 0.000 0.905 414 D CB 0.512 41.360 40.800 0.080 0.000 1.034 414 D HN 0.332 nan 8.370 nan 0.000 0.507 415 F N 1.370 121.364 119.950 0.074 0.000 2.494 415 F HA -0.116 4.411 4.527 -0.000 0.000 0.298 415 F C 2.589 178.422 175.800 0.055 0.000 1.106 415 F CA 0.609 58.657 58.000 0.081 0.000 1.452 415 F CB -0.832 38.265 39.000 0.162 0.000 1.085 415 F HN 0.380 nan 8.300 nan 0.000 0.569 416 S N -0.979 114.852 115.700 0.219 0.000 2.603 416 S HA -0.069 4.401 4.470 -0.000 0.000 0.229 416 S C 1.713 176.356 174.600 0.071 0.000 0.972 416 S CA 0.289 58.562 58.200 0.122 0.000 0.935 416 S CB -0.273 62.976 63.200 0.082 0.000 0.769 416 S HN 0.144 nan 8.310 nan 0.000 0.536 417 K N 1.294 121.730 120.400 0.060 0.000 2.432 417 K HA 0.282 4.602 4.320 -0.000 0.000 0.196 417 K C 1.000 177.589 176.600 -0.018 0.000 1.038 417 K CA 0.303 56.597 56.287 0.010 0.000 0.986 417 K CB -0.375 32.121 32.500 -0.006 0.000 0.782 417 K HN 0.781 nan 8.250 nan 0.000 0.485 418 I N -2.907 117.658 120.570 -0.009 0.000 3.108 418 I HA 0.335 4.505 4.170 -0.000 0.000 0.312 418 I C 0.190 176.320 176.117 0.022 0.000 1.095 418 I CA -1.200 60.087 61.300 -0.022 0.000 1.000 418 I CB 1.941 39.900 38.000 -0.069 0.000 1.229 418 I HN -0.177 nan 8.210 nan 0.000 0.454 419 S N 1.780 117.500 115.700 0.034 0.000 2.589 419 S HA 0.702 5.172 4.470 -0.000 0.000 0.265 419 S C 0.274 174.913 174.600 0.065 0.000 1.342 419 S CA 0.278 58.509 58.200 0.052 0.000 1.005 419 S CB 0.613 63.848 63.200 0.058 0.000 0.909 419 S HN 2.165 nan 8.310 nan 0.000 0.555 420 G N -0.121 108.720 108.800 0.068 0.000 3.055 420 G HA2 0.420 4.380 3.960 -0.000 0.000 0.685 420 G HA3 0.420 4.380 3.960 -0.000 0.000 0.685 420 G C 0.302 175.257 174.900 0.091 0.000 1.212 420 G CA -0.253 44.892 45.100 0.076 0.000 0.822 420 G HN 1.470 nan 8.290 nan 0.000 0.610 421 A N 1.827 124.696 122.820 0.082 0.000 1.929 421 A HA 0.339 4.659 4.320 -0.000 0.000 0.216 421 A C 1.325 178.978 177.584 0.116 0.000 1.176 421 A CA 1.802 53.892 52.037 0.088 0.000 0.628 421 A CB 0.033 19.072 19.000 0.065 0.000 0.816 421 A HN 0.651 nan 8.150 nan 0.000 0.444 422 K N 0.180 120.647 120.400 0.111 0.000 2.267 422 K HA 0.501 4.821 4.320 -0.000 0.000 0.246 422 K C -1.053 175.639 176.600 0.152 0.000 0.954 422 K CA -0.798 55.571 56.287 0.135 0.000 0.824 422 K CB 1.600 34.155 32.500 0.092 0.000 1.167 422 K HN 0.041 nan 8.250 nan 0.000 0.431 423 K N 1.754 122.280 120.400 0.211 0.000 2.385 423 K HA 0.400 4.720 4.320 -0.000 0.000 0.248 423 K C -0.652 176.065 176.600 0.196 0.000 0.955 423 K CA -0.941 55.448 56.287 0.171 0.000 0.816 423 K CB 1.459 34.014 32.500 0.092 0.000 1.250 423 K HN 0.501 nan 8.250 nan 0.000 0.434 424 N N 0.369 119.149 118.700 0.135 0.000 2.456 424 N HA 0.566 5.306 4.740 -0.000 0.000 0.296 424 N C -1.081 174.391 175.510 -0.063 0.000 1.102 424 N CA -0.378 52.689 53.050 0.029 0.000 0.924 424 N CB 1.983 40.425 38.487 -0.075 0.000 1.186 424 N HN 0.655 nan 8.380 nan 0.000 0.492 425 A N 1.468 124.137 122.820 -0.252 0.000 2.414 425 A HA 0.741 5.061 4.320 -0.000 0.000 0.306 425 A C -1.455 175.891 177.584 -0.396 0.000 1.054 425 A CA -0.715 51.181 52.037 -0.235 0.000 0.724 425 A CB 1.604 20.476 19.000 -0.215 0.000 1.267 425 A HN 0.587 nan 8.150 nan 0.000 0.418 426 W N 0.768 121.984 121.300 -0.140 0.000 3.033 426 W HA 0.444 5.104 4.660 -0.000 0.000 0.336 426 W C -1.523 174.923 176.519 -0.122 0.000 1.173 426 W CA -0.821 56.509 57.345 -0.026 0.000 1.185 426 W CB 1.810 31.360 29.460 0.150 0.000 1.425 426 W HN 0.783 nan 8.180 nan 0.000 0.536 427 W N 1.944 123.454 121.300 0.350 0.000 2.433 427 W HA 0.314 4.974 4.660 -0.000 0.000 0.315 427 W C -0.835 175.858 176.519 0.291 0.000 1.087 427 W CA -0.814 56.669 57.345 0.231 0.000 1.205 427 W CB 1.090 30.661 29.460 0.185 0.000 1.288 427 W HN 0.089 nan 8.180 nan 0.000 0.504 428 Y N 3.413 123.939 120.300 0.377 0.000 2.326 428 Y HA 0.355 4.905 4.550 -0.000 0.000 0.331 428 Y C 0.183 176.150 175.900 0.112 0.000 0.962 428 Y CA -1.164 57.064 58.100 0.214 0.000 1.167 428 Y CB 1.013 39.589 38.460 0.192 0.000 1.148 428 Y HN 0.331 nan 8.280 nan 0.000 0.463 429 T N 1.222 115.609 114.554 -0.279 0.000 2.729 429 T HA 0.145 4.495 4.350 -0.000 0.000 0.296 429 T C 1.198 175.569 174.700 -0.548 0.000 0.928 429 T CA -0.017 61.888 62.100 -0.325 0.000 1.045 429 T CB 0.967 69.710 68.868 -0.208 0.000 0.902 429 T HN 0.772 nan 8.240 nan 0.000 0.500 430 T N 0.361 114.697 114.554 -0.365 0.000 3.007 430 T HA -0.117 4.233 4.350 -0.000 0.000 0.270 430 T C 1.512 176.159 174.700 -0.088 0.000 1.107 430 T CA 0.660 62.608 62.100 -0.254 0.000 1.118 430 T CB -0.356 68.356 68.868 -0.260 0.000 0.889 430 T HN 0.792 nan 8.240 nan 0.000 0.506 431 K N 1.502 121.833 120.400 -0.115 0.000 2.418 431 K HA 0.034 4.354 4.320 -0.000 0.000 0.195 431 K C 0.939 177.480 176.600 -0.099 0.000 1.035 431 K CA 1.120 57.413 56.287 0.011 0.000 1.003 431 K CB 0.138 32.661 32.500 0.038 0.000 0.793 431 K HN 0.504 nan 8.250 nan 0.000 0.494 432 D N -1.488 118.632 120.400 -0.467 0.000 2.516 432 D HA 0.117 4.757 4.640 -0.000 0.000 0.241 432 D C 0.920 176.498 176.300 -1.203 0.000 1.246 432 D CA 0.201 53.808 54.000 -0.655 0.000 0.808 432 D CB 0.209 40.851 40.800 -0.263 0.000 1.147 432 D HN 0.209 nan 8.370 nan 0.000 0.527 433 G N 0.943 108.915 108.800 -1.380 0.000 2.203 433 G HA2 -0.356 3.604 3.960 -0.000 0.000 0.263 433 G HA3 -0.356 3.604 3.960 -0.000 0.000 0.263 433 G C 0.045 174.714 174.900 -0.384 0.000 1.012 433 G CA 0.459 44.984 45.100 -0.959 0.000 0.749 433 G HN 0.440 nan 8.290 nan 0.000 0.512 434 K N -0.806 119.378 120.400 -0.360 0.000 2.185 434 K HA 0.606 4.926 4.320 -0.000 0.000 0.271 434 K C -0.306 176.352 176.600 0.097 0.000 1.013 434 K CA -0.712 55.542 56.287 -0.054 0.000 0.943 434 K CB 1.386 33.871 32.500 -0.023 0.000 0.998 434 K HN 0.097 nan 8.250 nan 0.000 0.468 435 L N 1.994 123.362 121.223 0.241 0.000 2.362 435 L HA 0.294 4.634 4.340 -0.000 0.000 0.275 435 L C -0.960 176.136 176.870 0.378 0.000 0.998 435 L CA -0.062 54.988 54.840 0.349 0.000 0.820 435 L CB 1.680 43.897 42.059 0.262 0.000 1.270 435 L HN 0.654 nan 8.230 nan 0.000 0.415 436 E N 3.395 123.885 120.200 0.483 0.000 2.218 436 E HA 0.173 4.523 4.350 -0.000 0.000 0.263 436 E C -1.788 175.126 176.600 0.523 0.000 0.879 436 E CA -0.790 55.894 56.400 0.473 0.000 0.762 436 E CB 1.185 31.146 29.700 0.435 0.000 1.166 436 E HN 0.543 nan 8.360 nan 0.000 0.415 437 Y N 5.508 125.968 120.300 0.267 0.000 2.465 437 Y HA 0.138 4.688 4.550 -0.000 0.000 0.331 437 Y C 0.516 176.381 175.900 -0.059 0.000 1.102 437 Y CA 0.253 58.294 58.100 -0.098 0.000 1.358 437 Y CB 0.495 38.847 38.460 -0.181 0.000 1.213 437 Y HN 0.627 nan 8.280 nan 0.000 0.525 438 I N 3.954 124.125 120.570 -0.665 0.000 2.364 438 I HA 0.241 4.411 4.170 -0.000 0.000 0.241 438 I C 1.318 177.017 176.117 -0.697 0.000 1.082 438 I CA 1.019 62.069 61.300 -0.417 0.000 1.401 438 I CB -0.268 37.617 38.000 -0.191 0.000 1.126 438 I HN 0.800 nan 8.210 nan 0.000 0.429 439 G N 0.632 108.741 108.800 -1.153 0.000 2.345 439 G HA2 0.151 4.111 3.960 -0.000 0.000 0.285 439 G HA3 0.151 4.111 3.960 -0.000 0.000 0.285 439 G C -1.715 172.845 174.900 -0.566 0.000 1.297 439 G CA -0.670 43.849 45.100 -0.968 0.000 0.875 439 G HN 0.278 nan 8.290 nan 0.000 0.506 440 E N -0.969 118.941 120.200 -0.483 0.000 2.202 440 E HA 0.789 5.139 4.350 -0.000 0.000 0.272 440 E C -1.490 174.774 176.600 -0.559 0.000 0.951 440 E CA -0.815 55.443 56.400 -0.236 0.000 0.813 440 E CB 2.169 31.828 29.700 -0.068 0.000 1.151 440 E HN 0.303 nan 8.360 nan 0.000 0.398 441 F N 0.551 120.485 119.950 -0.027 0.000 2.613 441 F HA 0.234 4.761 4.527 -0.000 0.000 0.314 441 F C -0.127 175.703 175.800 0.050 0.000 1.075 441 F CA -1.000 56.940 58.000 -0.100 0.000 0.945 441 F CB 1.471 40.257 39.000 -0.357 0.000 1.310 441 F HN 0.582 nan 8.300 nan 0.000 0.467 442 D N -0.726 119.835 120.400 0.268 0.000 2.414 442 D HA 0.084 4.724 4.640 -0.000 0.000 0.259 442 D C 0.065 176.598 176.300 0.388 0.000 1.269 442 D CA -0.350 53.810 54.000 0.267 0.000 1.028 442 D CB 0.280 41.193 40.800 0.189 0.000 1.093 442 D HN 0.389 nan 8.370 nan 0.000 0.545 443 N N -1.320 117.542 118.700 0.271 0.000 2.484 443 N HA 0.217 4.957 4.740 -0.000 0.000 0.245 443 N C -0.104 175.520 175.510 0.190 0.000 1.184 443 N CA -0.218 52.993 53.050 0.268 0.000 0.884 443 N CB -0.282 38.310 38.487 0.174 0.000 1.182 443 N HN 0.489 nan 8.380 nan 0.000 0.493 444 G N -1.347 107.536 108.800 0.138 0.000 2.795 444 G HA2 0.441 4.401 3.960 -0.000 0.000 0.267 444 G HA3 0.441 4.401 3.960 -0.000 0.000 0.267 444 G C -0.926 173.769 174.900 -0.342 0.000 1.362 444 G CA -0.460 44.557 45.100 -0.138 0.000 1.048 444 G HN 0.044 nan 8.290 nan 0.000 0.547 445 V N 1.479 121.132 119.914 -0.435 0.000 2.432 445 V HA 0.326 4.446 4.120 -0.000 0.000 0.275 445 V C -0.397 175.275 176.094 -0.704 0.000 1.043 445 V CA -0.307 61.760 62.300 -0.389 0.000 0.925 445 V CB 0.549 32.251 31.823 -0.201 0.000 0.985 445 V HN 0.571 nan 8.190 nan 0.000 0.466 446 H N 3.664 122.487 119.070 -0.412 0.000 2.622 446 H HA 0.465 5.021 4.556 -0.000 0.000 0.363 446 H C -0.461 174.615 175.328 -0.420 0.000 1.151 446 H CA -0.866 54.869 56.048 -0.522 0.000 1.184 446 H CB 2.531 31.757 29.762 -0.893 0.000 1.643 446 H HN 0.502 nan 8.280 nan 0.000 0.531 447 K N 2.291 122.464 120.400 -0.378 0.000 2.156 447 K HA 0.399 4.719 4.320 -0.000 0.000 0.271 447 K C -1.425 174.895 176.600 -0.467 0.000 0.995 447 K CA -0.325 55.818 56.287 -0.240 0.000 0.890 447 K CB 0.650 33.068 32.500 -0.137 0.000 1.073 447 K HN 0.263 nan 8.250 nan 0.000 0.454 448 F N 1.537 121.544 119.950 0.095 0.000 2.576 448 F HA 0.329 4.856 4.527 -0.000 0.000 0.313 448 F C -0.449 175.529 175.800 0.295 0.000 1.078 448 F CA -0.615 57.509 58.000 0.206 0.000 0.921 448 F CB 2.458 41.574 39.000 0.192 0.000 1.232 448 F HN 0.451 nan 8.300 nan 0.000 0.459 449 Q N 2.546 122.676 119.800 0.550 0.000 2.334 449 Q HA 0.149 4.489 4.340 -0.000 0.000 0.249 449 Q C -1.579 174.526 176.000 0.174 0.000 0.909 449 Q CA -0.560 55.429 55.803 0.310 0.000 0.823 449 Q CB 1.300 30.132 28.738 0.157 0.000 1.353 449 Q HN 0.851 nan 8.270 nan 0.000 0.433 450 H N 2.891 121.757 119.070 -0.339 0.000 2.732 450 H HA 0.019 4.575 4.556 -0.000 0.000 0.351 450 H C -0.718 174.322 175.328 -0.480 0.000 1.090 450 H CA 0.387 55.868 56.048 -0.945 0.000 1.431 450 H CB 1.262 29.823 29.762 -2.001 0.000 1.447 450 H HN 0.694 nan 8.280 nan 0.000 0.582 451 D N 3.215 123.029 120.400 -0.977 0.000 2.551 451 D HA 0.070 4.710 4.640 -0.000 0.000 0.223 451 D C -0.858 175.072 176.300 -0.616 0.000 1.144 451 D CA 0.003 53.648 54.000 -0.593 0.000 1.025 451 D CB -0.459 40.096 40.800 -0.408 0.000 1.085 451 D HN 0.547 nan 8.370 nan 0.000 0.506 452 S N 0.023 115.494 115.700 -0.381 0.000 2.625 452 S HA 0.707 5.177 4.470 -0.000 0.000 0.271 452 S C 0.339 174.901 174.600 -0.063 0.000 1.161 452 S CA -0.870 57.223 58.200 -0.179 0.000 0.820 452 S CB 0.861 64.031 63.200 -0.049 0.000 1.137 452 S HN 0.246 nan 8.310 nan 0.000 0.470 453 G N 0.354 109.131 108.800 -0.038 0.000 2.353 453 G HA2 0.314 4.274 3.960 -0.000 0.000 0.239 453 G HA3 0.314 4.274 3.960 -0.000 0.000 0.239 453 G C -0.590 174.322 174.900 0.020 0.000 1.295 453 G CA -0.086 45.011 45.100 -0.005 0.000 0.884 453 G HN 0.770 nan 8.290 nan 0.000 0.537 454 Y N 2.509 122.785 120.300 -0.039 0.000 2.442 454 Y HA 0.301 4.851 4.550 -0.000 0.000 0.330 454 Y C 1.189 177.065 175.900 -0.040 0.000 1.129 454 Y CA 0.549 58.634 58.100 -0.025 0.000 1.365 454 Y CB 0.951 39.409 38.460 -0.003 0.000 1.233 454 Y HN 0.840 nan 8.280 nan 0.000 0.529 455 S N 2.909 118.101 115.700 -0.846 0.000 3.614 455 S HA -0.222 4.248 4.470 -0.000 0.000 0.360 455 S C 0.668 175.027 174.600 -0.401 0.000 1.023 455 S CA 0.977 58.758 58.200 -0.698 0.000 1.114 455 S CB -1.715 61.019 63.200 -0.776 0.000 0.907 455 S HN 1.109 nan 8.310 nan 0.000 0.470 456 S N -0.204 115.278 115.700 -0.362 0.000 2.554 456 S HA 0.509 4.979 4.470 -0.000 0.000 0.226 456 S C 1.461 175.852 174.600 -0.348 0.000 0.980 456 S CA 0.618 58.653 58.200 -0.276 0.000 0.939 456 S CB 0.511 63.617 63.200 -0.157 0.000 0.832 456 S HN 2.146 nan 8.310 nan 0.000 0.486 457 G N 2.172 110.651 108.800 -0.535 0.000 2.160 457 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.251 457 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.251 457 G C -0.025 174.712 174.900 -0.273 0.000 1.008 457 G CA 0.095 44.900 45.100 -0.491 0.000 0.724 457 G HN 0.548 nan 8.290 nan 0.000 0.514 458 N N 1.934 120.465 118.700 -0.282 0.000 3.025 458 N HA 0.162 4.902 4.740 -0.000 0.000 0.315 458 N C 0.130 175.535 175.510 -0.174 0.000 1.511 458 N CA 0.118 53.081 53.050 -0.145 0.000 1.097 458 N CB 0.399 38.853 38.487 -0.055 0.000 1.395 458 N HN 0.702 nan 8.380 nan 0.000 0.511 459 D N 0.853 121.050 120.400 -0.338 0.000 2.400 459 D HA -0.042 4.598 4.640 -0.000 0.000 0.238 459 D C 0.340 176.386 176.300 -0.423 0.000 1.157 459 D CA 0.744 54.418 54.000 -0.544 0.000 0.889 459 D CB 0.723 41.308 40.800 -0.358 0.000 1.199 459 D HN 0.403 nan 8.370 nan 0.000 0.436 460 H N -2.639 116.183 119.070 -0.413 0.000 3.037 460 H HA 0.575 5.131 4.556 -0.000 0.000 0.355 460 H C -1.432 173.861 175.328 -0.058 0.000 1.263 460 H CA -1.196 54.681 56.048 -0.286 0.000 1.129 460 H CB 0.850 30.268 29.762 -0.573 0.000 1.861 460 H HN 0.217 nan 8.280 nan 0.000 0.546 461 V N 2.404 122.505 119.914 0.312 0.000 2.487 461 V HA 0.126 4.246 4.120 -0.000 0.000 0.298 461 V C -0.218 176.145 176.094 0.449 0.000 1.028 461 V CA -0.796 61.737 62.300 0.389 0.000 0.860 461 V CB 1.724 33.817 31.823 0.450 0.000 0.991 461 V HN 0.579 nan 8.190 nan 0.000 0.427 462 L N 7.155 128.566 121.223 0.314 0.000 2.315 462 L HA 0.502 4.842 4.340 -0.000 0.000 0.283 462 L C -0.330 176.510 176.870 -0.050 0.000 1.089 462 L CA 0.639 55.443 54.840 -0.060 0.000 0.833 462 L CB 0.292 42.146 42.059 -0.342 0.000 1.170 462 L HN 0.504 nan 8.230 nan 0.000 0.442 463 I N 6.076 126.633 120.570 -0.021 0.000 2.321 463 I HA 0.365 4.535 4.170 -0.000 0.000 0.291 463 I C -0.722 175.413 176.117 0.029 0.000 0.998 463 I CA -0.675 60.632 61.300 0.012 0.000 1.227 463 I CB 1.495 39.567 38.000 0.119 0.000 1.368 463 I HN 0.267 nan 8.210 nan 0.000 0.466 464 V N 7.428 127.282 119.914 -0.100 0.000 2.487 464 V HA 0.508 4.628 4.120 -0.000 0.000 0.298 464 V C -0.241 175.849 176.094 -0.006 0.000 1.028 464 V CA -0.608 61.582 62.300 -0.183 0.000 0.860 464 V CB 2.223 33.638 31.823 -0.680 0.000 0.991 464 V HN 0.413 nan 8.190 nan 0.000 0.427 465 V N 2.726 122.748 119.914 0.180 0.000 2.709 465 V HA 0.404 4.524 4.120 -0.000 0.000 0.308 465 V C -0.321 175.886 176.094 0.188 0.000 1.062 465 V CA -0.840 61.627 62.300 0.278 0.000 0.901 465 V CB 2.178 34.289 31.823 0.481 0.000 1.003 465 V HN 0.923 nan 8.190 nan 0.000 0.425 466 D N 2.793 123.285 120.400 0.153 0.000 2.586 466 D HA -0.073 4.567 4.640 -0.000 0.000 0.234 466 D C 1.518 177.880 176.300 0.104 0.000 1.132 466 D CA 1.009 55.075 54.000 0.110 0.000 0.860 466 D CB 1.384 42.245 40.800 0.102 0.000 1.159 466 D HN 0.773 nan 8.370 nan 0.000 0.490 467 S N 2.056 117.814 115.700 0.096 0.000 2.440 467 S HA -0.234 4.236 4.470 -0.000 0.000 0.238 467 S C 1.873 176.499 174.600 0.042 0.000 1.010 467 S CA 1.301 59.550 58.200 0.083 0.000 0.972 467 S CB -0.377 62.867 63.200 0.073 0.000 0.774 467 S HN 0.509 nan 8.310 nan 0.000 0.501 468 S N 1.070 116.785 115.700 0.025 0.000 2.414 468 S HA 0.128 4.598 4.470 -0.000 0.000 0.227 468 S C 0.784 175.349 174.600 -0.059 0.000 1.022 468 S CA 0.029 58.225 58.200 -0.006 0.000 0.958 468 S CB -0.291 62.911 63.200 0.004 0.000 0.797 468 S HN 0.286 nan 8.310 nan 0.000 0.493 469 K N 1.891 122.232 120.400 -0.097 0.000 2.126 469 K HA 0.345 4.665 4.320 -0.000 0.000 0.257 469 K C -0.580 175.830 176.600 -0.316 0.000 1.007 469 K CA -0.240 55.864 56.287 -0.305 0.000 0.928 469 K CB 0.631 32.853 32.500 -0.463 0.000 1.013 469 K HN 0.161 nan 8.250 nan 0.000 0.473 470 D N 0.459 120.569 120.400 -0.484 0.000 2.804 470 D HA 0.120 4.760 4.640 -0.000 0.000 0.308 470 D C 0.161 176.285 176.300 -0.293 0.000 1.371 470 D CA -0.081 53.752 54.000 -0.280 0.000 0.823 470 D CB -0.038 40.656 40.800 -0.176 0.000 1.126 470 D HN 0.296 nan 8.370 nan 0.000 0.467 471 Y N -0.710 119.489 120.300 -0.167 0.000 2.352 471 Y HA 0.114 4.664 4.550 -0.000 0.000 0.292 471 Y C 0.916 176.508 175.900 -0.514 0.000 1.136 471 Y CA 0.398 58.265 58.100 -0.388 0.000 1.227 471 Y CB 0.049 38.178 38.460 -0.551 0.000 0.991 471 Y HN -0.085 nan 8.280 nan 0.000 0.545 472 V N 1.281 120.992 119.914 -0.338 0.000 2.623 472 V HA 0.246 4.366 4.120 -0.000 0.000 0.304 472 V C -0.327 175.564 176.094 -0.338 0.000 1.054 472 V CA -1.758 60.215 62.300 -0.545 0.000 0.882 472 V CB 2.064 33.239 31.823 -1.080 0.000 1.002 472 V HN -0.143 nan 8.190 nan 0.000 0.424 473 K N 2.858 123.141 120.400 -0.196 0.000 2.258 473 K HA 0.326 4.646 4.320 -0.000 0.000 0.264 473 K C 0.960 177.664 176.600 0.173 0.000 1.007 473 K CA -0.210 56.063 56.287 -0.023 0.000 0.941 473 K CB 1.174 33.634 32.500 -0.067 0.000 0.966 473 K HN 0.542 nan 8.250 nan 0.000 0.480 474 K N 0.612 121.055 120.400 0.073 0.000 2.062 474 K HA -0.125 4.195 4.320 -0.000 0.000 0.205 474 K C 0.925 177.404 176.600 -0.202 0.000 1.051 474 K CA 1.110 57.251 56.287 -0.244 0.000 0.941 474 K CB 0.079 32.183 32.500 -0.660 0.000 0.719 474 K HN 0.452 nan 8.250 nan 0.000 0.440 475 D N 0.741 121.039 120.400 -0.171 0.000 2.323 475 D HA 0.000 4.640 4.640 -0.000 0.000 0.239 475 D C -0.290 175.726 176.300 -0.473 0.000 1.129 475 D CA -0.111 53.749 54.000 -0.234 0.000 0.865 475 D CB -0.368 40.386 40.800 -0.076 0.000 0.913 475 D HN 0.054 nan 8.370 nan 0.000 0.517 476 C N -0.535 118.570 119.300 -0.325 0.000 2.705 476 C HA 0.110 4.570 4.460 -0.000 0.000 0.382 476 C C 1.192 175.806 174.990 -0.626 0.000 1.322 476 C CA -0.113 58.722 59.018 -0.306 0.000 2.290 476 C CB -0.152 27.513 27.740 -0.125 0.000 2.650 476 C HN 0.423 nan 8.230 nan 0.000 0.695 477 Y N -0.680 119.693 120.300 0.122 0.000 2.648 477 Y HA 0.213 4.763 4.550 0.000 0.000 0.270 477 Y C 0.447 176.415 175.900 0.113 0.000 1.043 477 Y CA -0.233 57.945 58.100 0.129 0.000 1.238 477 Y CB 0.148 38.665 38.460 0.095 0.000 1.385 477 Y HN 0.789 nan 8.280 nan 0.000 0.569 478 Q N -0.422 119.493 119.800 0.192 0.000 2.646 478 Q HA 0.353 4.693 4.340 -0.000 0.000 0.260 478 Q C -1.741 174.342 176.000 0.138 0.000 0.975 478 Q CA -0.741 55.165 55.803 0.171 0.000 0.936 478 Q CB 0.827 29.649 28.738 0.139 0.000 1.591 478 Q HN 0.150 nan 8.270 nan 0.000 0.412 479 I N 2.896 123.590 120.570 0.207 0.000 2.452 479 I HA 0.126 4.296 4.170 -0.000 0.000 0.287 479 I C -0.159 176.048 176.117 0.150 0.000 1.079 479 I CA -0.130 61.253 61.300 0.138 0.000 1.387 479 I CB 0.489 38.559 38.000 0.117 0.000 1.404 479 I HN 0.606 nan 8.210 nan 0.000 0.522 480 D N 4.652 125.086 120.400 0.057 0.000 2.361 480 D HA 0.070 4.710 4.640 -0.000 0.000 0.239 480 D C 0.193 176.476 176.300 -0.028 0.000 1.200 480 D CA 0.088 54.075 54.000 -0.020 0.000 0.915 480 D CB 0.569 41.283 40.800 -0.142 0.000 1.170 480 D HN 0.390 nan 8.370 nan 0.000 0.444 481 T N 1.211 115.728 114.554 -0.063 0.000 2.853 481 T HA 0.087 4.437 4.350 -0.000 0.000 0.298 481 T C -0.189 174.388 174.700 -0.206 0.000 0.978 481 T CA 0.189 62.251 62.100 -0.063 0.000 1.152 481 T CB -0.154 68.670 68.868 -0.074 0.000 0.914 481 T HN 0.185 nan 8.240 nan 0.000 0.539 482 H N 1.986 120.975 119.070 -0.137 0.000 2.541 482 H HA 0.285 4.841 4.556 -0.000 0.000 0.316 482 H C 0.717 175.910 175.328 -0.225 0.000 1.043 482 H CA -0.799 55.137 56.048 -0.186 0.000 1.232 482 H CB 0.717 30.359 29.762 -0.200 0.000 1.406 482 H HN 0.694 nan 8.280 nan 0.000 0.469 483 E N 0.000 120.063 120.200 -0.228 0.000 2.725 483 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 483 E CA 0.000 56.182 56.400 -0.364 0.000 0.976 483 E CB 0.000 29.373 29.700 -0.546 0.000 0.812 483 E HN 0.000 nan 8.360 nan 0.000 0.440