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 2hs6_1_A DATA FIRST_RESID 10 DATA SEQUENCE NPLFSPYKMG KFNLSHRVVL APMTRCRALN NIPQAALGEY YEQRATAGGF DATA SEQUENCE LITEGTMISP TSAGFPHVPG IFTKEQVREW KKIVDVVHAK GAVIFCQLWH DATA SEQUENCE VGRASHEVYQ PAGAAPISST EKPISNRWRI LMPDGTHGIY PKPRAIGTYE DATA SEQUENCE ISQVVEDYRR SALNAIEAGF DGIEIHGAHG YLIDQFLKDG INDRTDEYGG DATA SEQUENCE SLANRCKFIT QVVQAVVSAI GADRVGVRVS PAIDHLDAMD SNPLSLGLAV DATA SEQUENCE VERLNKIQLH SGSKLAYLHV TQPRXXXXXX XXXXXXXXEE EEARLMRTLR DATA SEQUENCE NAYQGTFICS GGYTRELGIE AVAQGDADLV SYGRLFISNP DLVMRIKLNA DATA SEQUENCE PLNKYNRKTF YTQDPVVGYT DYPFLQ 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 10 N HA 0.000 nan 4.740 nan 0.000 0.220 10 N C 0.000 175.616 175.510 0.177 0.000 1.280 10 N CA 0.000 53.145 53.050 0.158 0.000 0.885 10 N CB 0.000 38.630 38.487 0.239 0.000 1.341 11 P HA -0.080 nan 4.420 nan 0.000 0.216 11 P C 1.267 178.592 177.300 0.041 0.000 1.150 11 P CA 0.769 63.915 63.100 0.077 0.000 0.837 11 P CB 0.304 32.036 31.700 0.052 0.000 0.786 12 L N -2.683 118.542 121.223 0.003 0.000 2.349 12 L HA -0.122 5.054 4.340 1.393 0.000 0.220 12 L C 1.146 177.743 176.870 -0.455 0.000 1.130 12 L CA 1.111 55.823 54.840 -0.213 0.000 0.791 12 L CB -0.587 41.297 42.059 -0.292 0.000 0.918 12 L HN -0.023 nan 8.230 nan 0.000 0.444 13 F N -1.260 118.733 119.950 0.072 0.000 2.684 13 F HA 0.155 5.520 4.527 1.396 0.000 0.298 13 F C 1.223 177.079 175.800 0.092 0.000 1.120 13 F CA -0.347 57.710 58.000 0.095 0.000 1.332 13 F CB 0.252 39.285 39.000 0.056 0.000 0.986 13 F HN -0.170 nan 8.300 nan 0.000 0.524 14 S N 1.538 117.321 115.700 0.140 0.000 2.537 14 S HA 0.415 5.721 4.470 1.393 0.000 0.275 14 S C -2.464 172.208 174.600 0.120 0.000 1.272 14 S CA -1.579 56.695 58.200 0.123 0.000 1.050 14 S CB 0.855 64.113 63.200 0.098 0.000 0.961 14 S HN -0.117 nan 8.310 nan 0.000 0.496 15 P HA 0.233 nan 4.420 nan 0.000 0.270 15 P C -1.532 175.855 177.300 0.145 0.000 1.223 15 P CA -0.028 63.133 63.100 0.101 0.000 0.785 15 P CB 0.180 31.919 31.700 0.064 0.000 0.923 16 Y N 0.390 120.675 120.300 -0.025 0.000 2.482 16 Y HA 0.380 5.767 4.550 1.394 0.000 0.334 16 Y C -0.679 175.198 175.900 -0.039 0.000 1.091 16 Y CA -1.175 56.905 58.100 -0.034 0.000 1.027 16 Y CB 1.848 40.277 38.460 -0.051 0.000 1.306 16 Y HN 0.138 nan 8.280 nan 0.000 0.446 17 K N 6.949 126.851 120.400 -0.830 0.000 2.268 17 K HA 0.390 5.546 4.320 1.393 0.000 0.276 17 K C -0.860 175.400 176.600 -0.566 0.000 1.080 17 K CA -0.492 55.483 56.287 -0.520 0.000 0.910 17 K CB 0.521 32.797 32.500 -0.373 0.000 1.163 17 K HN 0.842 nan 8.250 nan 0.000 0.465 18 M N 6.040 125.553 119.600 -0.145 0.000 3.117 18 M HA 0.203 5.519 4.480 1.393 0.000 0.292 18 M C 0.297 176.637 176.300 0.067 0.000 1.357 18 M CA 0.558 55.900 55.300 0.070 0.000 1.463 18 M CB -0.357 32.295 32.600 0.087 0.000 1.105 18 M HN 1.021 nan 8.290 nan 0.000 0.553 19 G N 3.729 112.515 108.800 -0.024 0.000 2.536 19 G HA2 -0.389 4.408 3.960 1.393 0.000 0.280 19 G HA3 -0.389 4.408 3.960 1.393 0.000 0.280 19 G C 0.242 175.047 174.900 -0.158 0.000 1.152 19 G CA 0.477 45.545 45.100 -0.052 0.000 0.970 19 G HN 0.831 nan 8.290 nan 0.000 0.549 20 K N 0.184 120.394 120.400 -0.316 0.000 2.459 20 K HA 0.370 5.526 4.320 1.393 0.000 0.193 20 K C 0.450 176.747 176.600 -0.504 0.000 1.030 20 K CA 0.517 56.536 56.287 -0.445 0.000 1.026 20 K CB 0.059 32.228 32.500 -0.553 0.000 0.809 20 K HN 0.286 nan 8.250 nan 0.000 0.504 21 F N 2.632 122.551 119.950 -0.052 0.000 2.404 21 F HA 0.247 5.613 4.527 1.397 0.000 0.358 21 F C 0.072 175.814 175.800 -0.097 0.000 1.120 21 F CA -1.294 56.666 58.000 -0.067 0.000 1.144 21 F CB 0.583 39.532 39.000 -0.084 0.000 1.133 21 F HN -0.061 nan 8.300 nan 0.000 0.495 22 N N 5.821 124.564 118.700 0.073 0.000 2.415 22 N HA 0.276 5.852 4.740 1.393 0.000 0.246 22 N C -0.680 174.844 175.510 0.023 0.000 1.078 22 N CA -0.141 52.915 53.050 0.010 0.000 0.942 22 N CB 1.173 39.656 38.487 -0.008 0.000 1.140 22 N HN 0.504 nan 8.380 nan 0.000 0.501 23 L N 1.207 122.434 121.223 0.006 0.000 2.307 23 L HA 0.226 5.402 4.340 1.393 0.000 0.282 23 L C 1.696 178.551 176.870 -0.026 0.000 1.051 23 L CA -0.432 54.387 54.840 -0.035 0.000 0.804 23 L CB 1.369 43.398 42.059 -0.051 0.000 1.197 23 L HN 0.500 nan 8.230 nan 0.000 0.431 24 S N 0.304 115.967 115.700 -0.062 0.000 2.528 24 S HA 0.029 5.335 4.470 1.393 0.000 0.219 24 S C 0.197 174.866 174.600 0.115 0.000 0.985 24 S CA 0.082 58.309 58.200 0.045 0.000 0.914 24 S CB -0.303 62.967 63.200 0.117 0.000 0.776 24 S HN 0.868 nan 8.310 nan 0.000 0.526 25 H N -1.943 117.152 119.070 0.041 0.000 3.014 25 H HA 0.666 6.057 4.556 1.392 0.000 0.337 25 H C -0.089 175.167 175.328 -0.121 0.000 1.320 25 H CA -1.213 54.778 56.048 -0.095 0.000 1.128 25 H CB 0.498 30.133 29.762 -0.212 0.000 1.862 25 H HN -0.209 nan 8.280 nan 0.000 0.536 26 R N 0.940 121.416 120.500 -0.039 0.000 2.359 26 R HA 0.233 5.409 4.340 1.393 0.000 0.231 26 R C -0.281 176.025 176.300 0.010 0.000 0.913 26 R CA -0.119 55.937 56.100 -0.074 0.000 1.075 26 R CB -0.199 30.014 30.300 -0.144 0.000 1.087 26 R HN 0.367 nan 8.270 nan 0.000 0.515 27 V N 2.171 122.201 119.914 0.193 0.000 2.408 27 V HA 0.177 5.133 4.120 1.393 0.000 0.267 27 V C 0.402 176.678 176.094 0.304 0.000 1.047 27 V CA -0.474 61.946 62.300 0.200 0.000 0.937 27 V CB 1.480 33.284 31.823 -0.032 0.000 0.999 27 V HN -0.185 nan 8.190 nan 0.000 0.472 28 V N 5.956 126.000 119.914 0.217 0.000 2.581 28 V HA 0.419 5.375 4.120 1.393 0.000 0.303 28 V C -0.161 176.003 176.094 0.117 0.000 1.041 28 V CA -0.830 61.507 62.300 0.062 0.000 0.907 28 V CB 1.958 33.675 31.823 -0.176 0.000 0.994 28 V HN 0.721 nan 8.190 nan 0.000 0.442 29 L N 4.681 125.784 121.223 -0.200 0.000 2.325 29 L HA 0.674 5.850 4.340 1.393 0.000 0.284 29 L C 0.598 177.288 176.870 -0.301 0.000 1.089 29 L CA 0.277 54.827 54.840 -0.483 0.000 0.836 29 L CB 0.259 41.792 42.059 -0.877 0.000 1.184 29 L HN 0.804 nan 8.230 nan 0.000 0.444 30 A N 7.888 130.635 122.820 -0.121 0.000 2.445 30 A HA 0.511 5.667 4.320 1.393 0.000 0.242 30 A C -2.289 175.223 177.584 -0.119 0.000 1.075 30 A CA -1.079 50.905 52.037 -0.088 0.000 0.777 30 A CB -0.638 18.347 19.000 -0.026 0.000 1.013 30 A HN 0.701 nan 8.150 nan 0.000 0.493 31 P HA 0.180 nan 4.420 nan 0.000 0.267 31 P C -0.927 176.296 177.300 -0.128 0.000 1.209 31 P CA 0.658 63.685 63.100 -0.120 0.000 0.763 31 P CB 0.447 32.043 31.700 -0.173 0.000 0.816 32 M N 2.015 121.574 119.600 -0.068 0.000 2.183 32 M HA 0.180 5.496 4.480 1.393 0.000 0.277 32 M C -0.129 176.132 176.300 -0.065 0.000 0.995 32 M CA -0.343 54.897 55.300 -0.101 0.000 0.969 32 M CB 2.321 34.855 32.600 -0.110 0.000 1.659 32 M HN 0.117 nan 8.290 nan 0.000 0.462 33 T N 3.548 118.023 114.554 -0.132 0.000 2.853 33 T HA 0.196 5.382 4.350 1.393 0.000 0.298 33 T C 0.995 175.737 174.700 0.070 0.000 0.978 33 T CA 0.017 62.074 62.100 -0.071 0.000 1.152 33 T CB 0.468 69.157 68.868 -0.297 0.000 0.914 33 T HN 0.510 nan 8.240 nan 0.000 0.539 34 R N 0.943 121.477 120.500 0.057 0.000 2.469 34 R HA 0.209 5.385 4.340 1.393 0.000 0.250 34 R C 0.768 177.082 176.300 0.023 0.000 0.909 34 R CA -0.183 55.919 56.100 0.003 0.000 1.050 34 R CB -0.890 29.328 30.300 -0.137 0.000 1.256 34 R HN 0.843 nan 8.270 nan 0.000 0.550 35 C N 1.622 120.975 119.300 0.087 0.000 4.365 35 C HA -0.123 5.173 4.460 1.393 0.000 0.299 35 C C 1.225 176.203 174.990 -0.019 0.000 1.409 35 C CA 0.619 59.711 59.018 0.123 0.000 2.007 35 C CB -1.943 25.956 27.740 0.266 0.000 1.264 35 C HN 0.380 nan 8.230 nan 0.000 0.777 36 R N 0.314 120.698 120.500 -0.194 0.000 2.334 36 R HA 0.407 5.584 4.340 1.393 0.000 0.212 36 R C 1.232 177.429 176.300 -0.171 0.000 0.897 36 R CA 0.882 56.791 56.100 -0.318 0.000 1.056 36 R CB 0.177 30.025 30.300 -0.754 0.000 1.046 36 R HN 0.629 nan 8.270 nan 0.000 0.513 37 A N 1.767 124.546 122.820 -0.068 0.000 3.037 37 A HA 0.204 5.360 4.320 1.393 0.000 0.272 37 A C -0.158 177.439 177.584 0.022 0.000 1.723 37 A CA -0.298 51.709 52.037 -0.049 0.000 1.413 37 A CB -0.898 18.082 19.000 -0.034 0.000 1.112 37 A HN 0.202 nan 8.150 nan 0.000 0.606 38 L N 1.665 122.862 121.223 -0.044 0.000 2.615 38 L HA -0.079 5.098 4.340 1.393 0.000 0.284 38 L C 0.439 177.371 176.870 0.103 0.000 1.237 38 L CA 0.050 54.870 54.840 -0.034 0.000 0.905 38 L CB -0.165 41.792 42.059 -0.170 0.000 1.149 38 L HN 0.754 nan 8.230 nan 0.000 0.499 39 N N 2.924 121.820 118.700 0.328 0.000 2.741 39 N HA -0.232 5.344 4.740 1.393 0.000 0.251 39 N C 0.143 175.705 175.510 0.087 0.000 1.112 39 N CA 1.080 54.236 53.050 0.177 0.000 0.750 39 N CB -1.051 37.486 38.487 0.084 0.000 1.119 39 N HN 0.862 nan 8.380 nan 0.000 0.561 40 N N -1.881 116.876 118.700 0.094 0.000 2.850 40 N HA -0.187 5.389 4.740 1.393 0.000 0.249 40 N C -0.629 174.852 175.510 -0.048 0.000 1.060 40 N CA 1.065 54.139 53.050 0.040 0.000 0.825 40 N CB -1.022 37.500 38.487 0.058 0.000 1.132 40 N HN 0.454 nan 8.380 nan 0.000 0.564 41 I N 0.868 121.396 120.570 -0.070 0.000 2.354 41 I HA 0.333 5.339 4.170 1.393 0.000 0.292 41 I C -2.084 173.900 176.117 -0.223 0.000 0.989 41 I CA -2.350 58.860 61.300 -0.150 0.000 1.188 41 I CB 1.110 39.046 38.000 -0.107 0.000 1.342 41 I HN -0.324 nan 8.210 nan 0.000 0.457 42 P HA 0.068 nan 4.420 nan 0.000 0.264 42 P C -0.470 176.664 177.300 -0.276 0.000 1.193 42 P CA 0.046 62.825 63.100 -0.534 0.000 0.763 42 P CB 0.535 31.596 31.700 -1.064 0.000 0.810 43 Q N 1.958 121.653 119.800 -0.176 0.000 2.240 43 Q HA 0.437 5.613 4.340 1.393 0.000 0.260 43 Q C 1.333 177.315 176.000 -0.029 0.000 1.018 43 Q CA -0.770 54.980 55.803 -0.089 0.000 0.898 43 Q CB 0.988 29.684 28.738 -0.071 0.000 1.301 43 Q HN 0.362 nan 8.270 nan 0.000 0.469 44 A N 0.904 123.722 122.820 -0.003 0.000 1.940 44 A HA -0.188 4.968 4.320 1.393 0.000 0.219 44 A C 1.971 179.605 177.584 0.083 0.000 1.176 44 A CA 2.285 54.343 52.037 0.035 0.000 0.631 44 A CB -0.844 18.173 19.000 0.029 0.000 0.814 44 A HN 0.796 nan 8.150 nan 0.000 0.446 45 A N -0.585 122.292 122.820 0.096 0.000 1.948 45 A HA -0.107 5.049 4.320 1.393 0.000 0.220 45 A C 1.997 179.752 177.584 0.284 0.000 1.177 45 A CA 1.866 54.018 52.037 0.193 0.000 0.636 45 A CB -0.549 18.568 19.000 0.195 0.000 0.815 45 A HN 0.427 nan 8.150 nan 0.000 0.449 46 L N -0.251 121.117 121.223 0.241 0.000 2.083 46 L HA -0.057 5.119 4.340 1.393 0.000 0.209 46 L C 2.763 179.824 176.870 0.318 0.000 1.083 46 L CA 1.797 56.806 54.840 0.283 0.000 0.752 46 L CB -1.191 41.022 42.059 0.257 0.000 0.899 46 L HN 0.400 nan 8.230 nan 0.000 0.433 47 G N -1.018 107.926 108.800 0.240 0.000 2.446 47 G HA2 -0.332 4.464 3.960 1.393 0.000 0.217 47 G HA3 -0.332 4.464 3.960 1.393 0.000 0.217 47 G C 1.555 176.561 174.900 0.178 0.000 1.168 47 G CA 0.904 46.136 45.100 0.219 0.000 0.771 47 G HN 0.488 nan 8.290 nan 0.000 0.551 48 E N -0.803 119.479 120.200 0.136 0.000 2.077 48 E HA -0.207 4.979 4.350 1.393 0.000 0.193 48 E C 2.067 178.704 176.600 0.061 0.000 0.989 48 E CA 0.948 57.409 56.400 0.101 0.000 0.800 48 E CB -0.371 29.386 29.700 0.096 0.000 0.746 48 E HN 0.505 nan 8.360 nan 0.000 0.452 49 Y N 0.158 120.345 120.300 -0.189 0.000 2.070 49 Y HA -0.317 5.065 4.550 1.388 0.000 0.280 49 Y C 1.824 177.537 175.900 -0.312 0.000 1.148 49 Y CA 2.232 60.057 58.100 -0.457 0.000 1.125 49 Y CB -0.677 37.217 38.460 -0.944 0.000 0.975 49 Y HN 0.124 nan 8.280 nan 0.000 0.492 50 Y N 0.737 120.996 120.300 -0.069 0.000 2.242 50 Y HA -0.174 5.205 4.550 1.382 0.000 0.291 50 Y C 2.720 178.552 175.900 -0.115 0.000 1.137 50 Y CA 1.720 59.721 58.100 -0.165 0.000 1.181 50 Y CB -0.750 37.730 38.460 0.034 0.000 0.989 50 Y HN 0.296 nan 8.280 nan 0.000 0.527 51 E N 0.454 120.726 120.200 0.121 0.000 2.153 51 E HA -0.241 4.945 4.350 1.393 0.000 0.194 51 E C 1.726 178.383 176.600 0.094 0.000 0.988 51 E CA 1.156 57.616 56.400 0.099 0.000 0.811 51 E CB -0.018 29.742 29.700 0.100 0.000 0.746 51 E HN 0.612 nan 8.360 nan 0.000 0.466 52 Q N -0.379 119.461 119.800 0.067 0.000 2.167 52 Q HA -0.097 5.079 4.340 1.393 0.000 0.202 52 Q C 1.933 178.008 176.000 0.124 0.000 0.970 52 Q CA 1.076 56.985 55.803 0.177 0.000 0.855 52 Q CB 0.061 28.839 28.738 0.067 0.000 0.911 52 Q HN 0.163 nan 8.270 nan 0.000 0.438 53 R N -0.288 120.191 120.500 -0.034 0.000 2.312 53 R HA 0.249 5.425 4.340 1.393 0.000 0.205 53 R C 0.263 176.607 176.300 0.074 0.000 0.904 53 R CA -0.016 56.087 56.100 0.005 0.000 1.052 53 R CB 0.529 30.665 30.300 -0.274 0.000 1.014 53 R HN -0.007 nan 8.270 nan 0.000 0.503 54 A N 1.566 124.429 122.820 0.072 0.000 2.425 54 A HA 0.315 5.471 4.320 1.393 0.000 0.249 54 A C 0.341 178.015 177.584 0.150 0.000 1.084 54 A CA 0.111 52.207 52.037 0.098 0.000 0.781 54 A CB 0.252 19.303 19.000 0.086 0.000 1.019 54 A HN 0.258 nan 8.150 nan 0.000 0.490 55 T N -1.091 113.575 114.554 0.185 0.000 2.901 55 T HA 0.713 5.899 4.350 1.393 0.000 0.293 55 T C -0.150 174.665 174.700 0.192 0.000 1.084 55 T CA -0.121 62.108 62.100 0.216 0.000 1.008 55 T CB 1.458 70.517 68.868 0.319 0.000 1.170 55 T HN 1.623 nan 8.240 nan 0.000 0.509 56 A N 0.434 123.356 122.820 0.170 0.000 2.484 56 A HA 0.550 5.706 4.320 1.393 0.000 0.268 56 A C 1.619 179.279 177.584 0.126 0.000 1.114 56 A CA 0.336 52.452 52.037 0.131 0.000 0.780 56 A CB -1.527 17.539 19.000 0.110 0.000 1.061 56 A HN 2.417 nan 8.150 nan 0.000 0.505 57 G N 1.991 110.837 108.800 0.078 0.000 2.148 57 G HA2 -0.009 4.787 3.960 1.393 0.000 0.254 57 G HA3 -0.009 4.787 3.960 1.393 0.000 0.254 57 G C 0.699 175.532 174.900 -0.112 0.000 0.981 57 G CA 0.477 45.585 45.100 0.015 0.000 0.670 57 G HN 1.840 nan 8.290 nan 0.000 0.528 58 G N -0.608 108.168 108.800 -0.039 0.000 2.377 58 G HA2 0.610 5.406 3.960 1.393 0.000 0.299 58 G HA3 0.610 5.406 3.960 1.393 0.000 0.299 58 G C -0.562 174.362 174.900 0.041 0.000 1.150 58 G CA -0.682 44.352 45.100 -0.110 0.000 0.847 58 G HN 0.632 nan 8.290 nan 0.000 0.501 59 F N 2.364 122.203 119.950 -0.185 0.000 2.408 59 F HA 0.667 6.034 4.527 1.399 0.000 0.344 59 F C -0.484 175.209 175.800 -0.178 0.000 1.112 59 F CA -1.804 56.069 58.000 -0.213 0.000 1.096 59 F CB 1.035 39.847 39.000 -0.314 0.000 1.129 59 F HN 0.185 nan 8.300 nan 0.000 0.486 60 L N 7.388 128.322 121.223 -0.482 0.000 2.365 60 L HA 0.563 5.739 4.340 1.393 0.000 0.273 60 L C -0.839 175.572 176.870 -0.765 0.000 1.000 60 L CA -0.814 53.681 54.840 -0.576 0.000 0.819 60 L CB 2.299 44.192 42.059 -0.275 0.000 1.284 60 L HN 0.456 nan 8.230 nan 0.000 0.418 61 I N 1.476 121.661 120.570 -0.641 0.000 2.406 61 I HA 0.297 5.304 4.170 1.393 0.000 0.290 61 I C 0.615 176.614 176.117 -0.196 0.000 0.999 61 I CA -0.483 60.564 61.300 -0.422 0.000 1.124 61 I CB 2.233 39.993 38.000 -0.401 0.000 1.289 61 I HN 0.660 nan 8.210 nan 0.000 0.441 62 T N 2.130 116.588 114.554 -0.159 0.000 2.788 62 T HA 0.226 5.412 4.350 1.393 0.000 0.287 62 T C 0.298 175.046 174.700 0.080 0.000 1.007 62 T CA -0.781 61.311 62.100 -0.013 0.000 1.005 62 T CB 0.760 69.552 68.868 -0.127 0.000 1.012 62 T HN 0.667 nan 8.240 nan 0.000 0.530 63 E N 0.482 120.842 120.200 0.266 0.000 2.422 63 E HA 0.271 5.457 4.350 1.393 0.000 0.260 63 E C 0.740 177.385 176.600 0.075 0.000 1.108 63 E CA -0.717 55.765 56.400 0.137 0.000 0.943 63 E CB -0.152 29.687 29.700 0.231 0.000 0.961 63 E HN 0.891 nan 8.360 nan 0.000 0.443 64 G N 1.098 109.845 108.800 -0.088 0.000 2.391 64 G HA2 0.172 4.968 3.960 1.393 0.000 0.234 64 G HA3 0.172 4.968 3.960 1.393 0.000 0.234 64 G C -0.623 174.512 174.900 0.391 0.000 1.284 64 G CA -0.113 45.012 45.100 0.042 0.000 0.873 64 G HN 0.441 nan 8.290 nan 0.000 0.549 65 T N 3.319 118.089 114.554 0.360 0.000 2.848 65 T HA 0.387 5.573 4.350 1.393 0.000 0.285 65 T C 0.543 175.397 174.700 0.257 0.000 0.995 65 T CA -0.429 61.863 62.100 0.320 0.000 0.970 65 T CB 1.321 70.311 68.868 0.203 0.000 0.976 65 T HN 0.489 nan 8.240 nan 0.000 0.441 66 M N 3.159 122.898 119.600 0.233 0.000 2.250 66 M HA 0.175 5.491 4.480 1.393 0.000 0.337 66 M C 1.401 177.817 176.300 0.193 0.000 1.161 66 M CA 0.396 55.781 55.300 0.142 0.000 1.088 66 M CB 0.309 33.064 32.600 0.259 0.000 1.639 66 M HN 0.703 nan 8.290 nan 0.000 0.447 67 I N -1.314 119.236 120.570 -0.033 0.000 4.057 67 I HA 0.303 5.309 4.170 1.393 0.000 0.334 67 I C 0.233 176.219 176.117 -0.218 0.000 1.308 67 I CA -0.169 61.085 61.300 -0.077 0.000 1.125 67 I CB 0.219 38.020 38.000 -0.332 0.000 1.034 67 I HN 0.662 nan 8.210 nan 0.000 0.401 68 S N -0.691 114.679 115.700 -0.549 0.000 2.615 68 S HA 0.469 5.775 4.470 1.393 0.000 0.268 68 S C -2.652 171.232 174.600 -1.194 0.000 1.146 68 S CA -0.756 56.838 58.200 -1.011 0.000 0.818 68 S CB 1.263 64.180 63.200 -0.472 0.000 1.111 68 S HN -0.226 nan 8.310 nan 0.000 0.465 69 P HA 0.017 nan 4.420 nan 0.000 0.222 69 P C 1.168 178.294 177.300 -0.290 0.000 1.147 69 P CA 1.702 64.504 63.100 -0.497 0.000 0.790 69 P CB -0.200 31.337 31.700 -0.271 0.000 0.780 70 T N -5.218 109.150 114.554 -0.309 0.000 3.105 70 T HA 0.097 5.283 4.350 1.393 0.000 0.253 70 T C 1.342 175.800 174.700 -0.403 0.000 1.047 70 T CA 0.263 62.226 62.100 -0.229 0.000 0.944 70 T CB -0.742 68.056 68.868 -0.116 0.000 1.016 70 T HN 0.064 nan 8.240 nan 0.000 0.544 71 S N 0.485 115.817 115.700 -0.614 0.000 2.593 71 S HA 0.589 5.895 4.470 1.393 0.000 0.217 71 S C 0.884 175.017 174.600 -0.778 0.000 0.966 71 S CA -0.375 57.175 58.200 -1.084 0.000 0.914 71 S CB -0.192 62.458 63.200 -0.916 0.000 0.776 71 S HN 0.724 nan 8.310 nan 0.000 0.523 72 A N 0.314 122.833 122.820 -0.502 0.000 2.295 72 A HA 0.763 5.920 4.320 1.393 0.000 0.318 72 A C 0.838 178.155 177.584 -0.446 0.000 1.134 72 A CA -0.320 51.423 52.037 -0.491 0.000 0.827 72 A CB 0.927 19.749 19.000 -0.298 0.000 1.136 72 A HN 0.571 nan 8.150 nan 0.000 0.493 73 G N -0.305 108.155 108.800 -0.566 0.000 4.000 73 G HA2 0.465 5.261 3.960 1.393 0.000 0.260 73 G HA3 0.465 5.261 3.960 1.393 0.000 0.260 73 G C -0.534 173.913 174.900 -0.756 0.000 1.047 73 G CA 0.052 44.866 45.100 -0.476 0.000 0.860 73 G HN 0.372 nan 8.290 nan 0.000 0.464 74 F N 0.957 120.350 119.950 -0.928 0.000 2.603 74 F HA 0.577 5.978 4.527 1.456 0.000 0.317 74 F C -2.190 173.227 175.800 -0.638 0.000 1.066 74 F CA -2.361 55.240 58.000 -0.665 0.000 0.941 74 F CB 2.971 41.868 39.000 -0.172 0.000 1.291 74 F HN -0.215 nan 8.300 nan 0.000 0.472 75 P HA 0.115 nan 4.420 nan 0.000 0.279 75 P C -0.862 176.440 177.300 0.004 0.000 1.239 75 P CA 0.188 63.264 63.100 -0.040 0.000 0.789 75 P CB 0.569 32.326 31.700 0.095 0.000 0.933 76 H N -1.175 117.951 119.070 0.095 0.000 2.604 76 H HA -0.117 5.274 4.556 1.393 0.000 0.321 76 H C 0.238 175.602 175.328 0.061 0.000 1.132 76 H CA 0.584 56.666 56.048 0.058 0.000 1.129 76 H CB -2.152 27.628 29.762 0.031 0.000 1.526 76 H HN 0.349 nan 8.280 nan 0.000 0.415 77 V N -1.032 118.959 119.914 0.129 0.000 2.539 77 V HA 0.595 5.551 4.120 1.393 0.000 0.292 77 V C -1.782 174.404 176.094 0.153 0.000 1.045 77 V CA -2.078 60.322 62.300 0.166 0.000 0.945 77 V CB 2.403 34.351 31.823 0.208 0.000 0.993 77 V HN 0.000 nan 8.190 nan 0.000 0.464 78 P HA 0.368 nan 4.420 nan 0.000 0.272 78 P C 0.032 177.493 177.300 0.269 0.000 1.223 78 P CA 0.475 63.676 63.100 0.169 0.000 0.784 78 P CB 1.321 33.145 31.700 0.207 0.000 0.923 79 G N 0.583 109.498 108.800 0.193 0.000 2.685 79 G HA2 0.611 5.407 3.960 1.393 0.000 0.298 79 G HA3 0.611 5.407 3.960 1.393 0.000 0.298 79 G C -0.853 174.188 174.900 0.235 0.000 1.277 79 G CA -0.799 44.419 45.100 0.195 0.000 0.986 79 G HN 0.557 nan 8.290 nan 0.000 0.487 80 I N 0.370 121.048 120.570 0.180 0.000 3.297 80 I HA 0.256 5.262 4.170 1.393 0.000 0.321 80 I C 0.267 176.459 176.117 0.126 0.000 1.503 80 I CA -0.501 60.910 61.300 0.186 0.000 0.929 80 I CB 0.017 38.109 38.000 0.154 0.000 1.531 80 I HN 0.465 nan 8.210 nan 0.000 0.599 81 F N -0.061 119.938 119.950 0.082 0.000 2.695 81 F HA 0.449 5.808 4.527 1.386 0.000 0.303 81 F C 0.736 176.564 175.800 0.047 0.000 1.091 81 F CA -0.204 57.820 58.000 0.040 0.000 1.300 81 F CB -0.634 38.368 39.000 0.005 0.000 1.071 81 F HN 0.034 nan 8.300 nan 0.000 0.578 82 T N -2.895 111.533 114.554 -0.210 0.000 2.908 82 T HA 0.369 5.556 4.350 1.393 0.000 0.290 82 T C 0.681 175.359 174.700 -0.036 0.000 1.034 82 T CA -0.889 61.151 62.100 -0.099 0.000 1.010 82 T CB 2.276 71.025 68.868 -0.198 0.000 1.068 82 T HN -0.141 nan 8.240 nan 0.000 0.481 83 K N 0.829 121.232 120.400 0.005 0.000 2.209 83 K HA -0.083 5.073 4.320 1.393 0.000 0.204 83 K C 1.924 178.531 176.600 0.012 0.000 1.048 83 K CA 1.256 57.557 56.287 0.024 0.000 0.940 83 K CB -0.263 32.254 32.500 0.028 0.000 0.729 83 K HN 0.905 nan 8.250 nan 0.000 0.451 84 E N 1.215 121.404 120.200 -0.019 0.000 2.077 84 E HA -0.210 4.976 4.350 1.393 0.000 0.193 84 E C 1.751 178.328 176.600 -0.038 0.000 0.989 84 E CA 1.137 57.519 56.400 -0.030 0.000 0.800 84 E CB 0.153 29.824 29.700 -0.049 0.000 0.746 84 E HN 0.357 nan 8.360 nan 0.000 0.452 85 Q N -0.113 119.651 119.800 -0.061 0.000 2.119 85 Q HA -0.104 5.072 4.340 1.393 0.000 0.201 85 Q C 2.331 178.414 176.000 0.138 0.000 0.972 85 Q CA 1.310 57.087 55.803 -0.045 0.000 0.847 85 Q CB 0.145 28.833 28.738 -0.085 0.000 0.903 85 Q HN 0.189 nan 8.270 nan 0.000 0.433 86 V N 1.142 121.152 119.914 0.161 0.000 2.295 86 V HA -0.277 4.679 4.120 1.393 0.000 0.246 86 V C 2.209 178.408 176.094 0.175 0.000 1.049 86 V CA 1.851 64.286 62.300 0.224 0.000 1.024 86 V CB -0.483 31.423 31.823 0.137 0.000 0.648 86 V HN 0.308 nan 8.190 nan 0.000 0.447 87 R N -0.292 120.263 120.500 0.091 0.000 2.096 87 R HA -0.145 5.031 4.340 1.393 0.000 0.235 87 R C 2.289 178.620 176.300 0.051 0.000 1.127 87 R CA 1.351 57.487 56.100 0.059 0.000 0.968 87 R CB -0.271 30.046 30.300 0.029 0.000 0.861 87 R HN 0.504 nan 8.270 nan 0.000 0.440 88 E N -0.404 119.808 120.200 0.020 0.000 2.107 88 E HA -0.166 5.020 4.350 1.393 0.000 0.191 88 E C 1.731 178.333 176.600 0.003 0.000 0.982 88 E CA 0.883 57.260 56.400 -0.038 0.000 0.809 88 E CB -0.229 29.387 29.700 -0.139 0.000 0.756 88 E HN 0.436 nan 8.360 nan 0.000 0.459 89 W N 1.878 123.196 121.300 0.030 0.000 2.358 89 W HA -0.133 5.357 4.660 1.382 0.000 0.303 89 W C 2.558 179.018 176.519 -0.097 0.000 1.208 89 W CA 1.065 58.430 57.345 0.033 0.000 1.274 89 W CB -0.021 29.539 29.460 0.167 0.000 1.138 89 W HN 0.058 nan 8.180 nan 0.000 0.515 90 K N 1.100 121.603 120.400 0.171 0.000 2.089 90 K HA -0.271 4.885 4.320 1.393 0.000 0.210 90 K C 1.774 178.376 176.600 0.002 0.000 1.048 90 K CA 1.938 58.241 56.287 0.027 0.000 0.926 90 K CB -0.203 32.322 32.500 0.042 0.000 0.714 90 K HN 0.066 nan 8.250 nan 0.000 0.448 91 K N 0.179 120.599 120.400 0.033 0.000 2.103 91 K HA -0.128 5.029 4.320 1.393 0.000 0.207 91 K C 2.095 178.710 176.600 0.025 0.000 1.048 91 K CA 1.657 57.958 56.287 0.023 0.000 0.930 91 K CB -0.123 32.391 32.500 0.023 0.000 0.716 91 K HN 0.236 nan 8.250 nan 0.000 0.444 92 I N 0.341 120.944 120.570 0.055 0.000 2.286 92 I HA -0.213 4.793 4.170 1.393 0.000 0.245 92 I C 2.120 178.213 176.117 -0.040 0.000 1.104 92 I CA 0.731 62.084 61.300 0.089 0.000 1.397 92 I CB -0.098 38.050 38.000 0.245 0.000 1.072 92 I HN -0.094 nan 8.210 nan 0.000 0.417 93 V N 0.832 120.628 119.914 -0.196 0.000 2.407 93 V HA -0.276 4.680 4.120 1.393 0.000 0.248 93 V C 1.989 177.866 176.094 -0.362 0.000 1.055 93 V CA 1.881 63.889 62.300 -0.487 0.000 1.049 93 V CB -0.654 30.729 31.823 -0.734 0.000 0.662 93 V HN 0.390 nan 8.190 nan 0.000 0.455 94 D N 0.003 120.319 120.400 -0.140 0.000 2.117 94 D HA -0.116 5.360 4.640 1.393 0.000 0.198 94 D C 2.175 178.485 176.300 0.017 0.000 0.982 94 D CA 1.138 55.130 54.000 -0.013 0.000 0.828 94 D CB -0.326 40.484 40.800 0.017 0.000 0.967 94 D HN 0.313 nan 8.370 nan 0.000 0.464 95 V N 0.648 120.565 119.914 0.006 0.000 2.343 95 V HA -0.196 4.760 4.120 1.393 0.000 0.247 95 V C 2.597 178.715 176.094 0.040 0.000 1.051 95 V CA 1.054 63.376 62.300 0.036 0.000 1.036 95 V CB -0.400 31.456 31.823 0.054 0.000 0.654 95 V HN 0.066 nan 8.190 nan 0.000 0.451 96 V N -0.793 119.117 119.914 -0.007 0.000 2.358 96 V HA -0.213 4.743 4.120 1.393 0.000 0.246 96 V C 2.430 178.564 176.094 0.067 0.000 1.047 96 V CA 1.795 64.093 62.300 -0.003 0.000 1.035 96 V CB -0.887 30.876 31.823 -0.101 0.000 0.658 96 V HN 0.562 nan 8.190 nan 0.000 0.452 97 H N 0.521 119.593 119.070 0.002 0.000 2.423 97 H HA 0.039 5.432 4.556 1.395 0.000 0.297 97 H C 2.340 177.683 175.328 0.025 0.000 1.075 97 H CA 1.227 57.282 56.048 0.012 0.000 1.342 97 H CB -0.556 29.206 29.762 -0.000 0.000 1.395 97 H HN 0.429 nan 8.280 nan 0.000 0.530 98 A N 1.106 124.015 122.820 0.149 0.000 2.024 98 A HA -0.136 5.020 4.320 1.393 0.000 0.220 98 A C 2.023 179.656 177.584 0.082 0.000 1.164 98 A CA 1.269 53.362 52.037 0.093 0.000 0.643 98 A CB -0.076 18.966 19.000 0.069 0.000 0.806 98 A HN 0.164 nan 8.150 nan 0.000 0.451 99 K N -1.363 119.092 120.400 0.092 0.000 2.404 99 K HA 0.173 5.329 4.320 1.393 0.000 0.194 99 K C 1.069 177.726 176.600 0.095 0.000 1.023 99 K CA 0.719 57.058 56.287 0.086 0.000 1.094 99 K CB -0.078 32.476 32.500 0.089 0.000 0.841 99 K HN 0.787 nan 8.250 nan 0.000 0.523 100 G N 1.312 110.175 108.800 0.105 0.000 2.136 100 G HA2 -0.272 4.525 3.960 1.393 0.000 0.242 100 G HA3 -0.272 4.525 3.960 1.393 0.000 0.242 100 G C 0.248 175.217 174.900 0.116 0.000 0.989 100 G CA 0.263 45.421 45.100 0.097 0.000 0.682 100 G HN 0.523 nan 8.290 nan 0.000 0.522 101 A N -0.859 122.050 122.820 0.148 0.000 2.286 101 A HA 0.841 5.997 4.320 1.393 0.000 0.286 101 A C 0.317 178.018 177.584 0.195 0.000 1.097 101 A CA -0.049 52.074 52.037 0.142 0.000 0.821 101 A CB 1.493 20.560 19.000 0.112 0.000 1.076 101 A HN 1.140 nan 8.150 nan 0.000 0.490 102 V N 1.868 121.875 119.914 0.155 0.000 2.435 102 V HA 0.531 5.487 4.120 1.393 0.000 0.290 102 V C -0.197 176.041 176.094 0.240 0.000 1.030 102 V CA -0.257 62.133 62.300 0.151 0.000 0.881 102 V CB 1.205 33.004 31.823 -0.041 0.000 0.983 102 V HN 0.752 nan 8.190 nan 0.000 0.445 103 I N 4.350 125.082 120.570 0.270 0.000 2.619 103 I HA 0.584 5.590 4.170 1.393 0.000 0.292 103 I C -1.569 174.907 176.117 0.599 0.000 1.100 103 I CA -0.515 60.942 61.300 0.262 0.000 1.043 103 I CB 1.976 39.989 38.000 0.021 0.000 1.239 103 I HN 0.514 nan 8.210 nan 0.000 0.420 104 F N 6.015 126.038 119.950 0.122 0.000 2.522 104 F HA 0.445 5.802 4.527 1.383 0.000 0.324 104 F C -0.166 175.466 175.800 -0.280 0.000 1.077 104 F CA -0.988 57.038 58.000 0.044 0.000 0.944 104 F CB 1.821 40.944 39.000 0.206 0.000 1.175 104 F HN 0.395 nan 8.300 nan 0.000 0.468 105 C N 4.367 123.327 119.300 -0.566 0.000 2.273 105 C HA 0.298 5.594 4.460 1.393 0.000 0.328 105 C C 0.012 174.751 174.990 -0.419 0.000 1.275 105 C CA -0.427 58.029 59.018 -0.936 0.000 1.704 105 C CB 0.258 26.842 27.740 -1.926 0.000 2.326 105 C HN 0.851 nan 8.230 nan 0.000 0.517 106 Q N 5.383 125.042 119.800 -0.235 0.000 2.295 106 Q HA 0.401 5.577 4.340 1.393 0.000 0.259 106 Q C -0.972 175.031 176.000 0.005 0.000 0.976 106 Q CA -0.170 55.592 55.803 -0.068 0.000 0.923 106 Q CB 0.630 29.336 28.738 -0.054 0.000 1.185 106 Q HN 0.825 nan 8.270 nan 0.000 0.410 107 L N 5.037 126.308 121.223 0.079 0.000 2.313 107 L HA 0.320 5.496 4.340 1.393 0.000 0.282 107 L C -0.709 176.377 176.870 0.360 0.000 1.092 107 L CA -0.423 54.519 54.840 0.171 0.000 0.831 107 L CB 0.287 42.472 42.059 0.209 0.000 1.159 107 L HN 0.673 nan 8.230 nan 0.000 0.442 108 W N 5.135 126.468 121.300 0.056 0.000 2.715 108 W HA 0.352 6.336 4.660 2.207 0.000 0.331 108 W C -1.057 175.433 176.519 -0.048 0.000 1.031 108 W CA -0.638 56.719 57.345 0.020 0.000 1.237 108 W CB 0.860 30.302 29.460 -0.029 0.000 1.378 108 W HN 0.363 nan 8.180 nan 0.000 0.454 109 H N 5.730 124.751 119.070 -0.082 0.000 2.727 109 H HA 0.295 5.680 4.556 1.382 0.000 0.330 109 H C 0.733 175.879 175.328 -0.303 0.000 0.986 109 H CA -0.033 55.854 56.048 -0.268 0.000 1.251 109 H CB 1.853 31.567 29.762 -0.079 0.000 1.493 109 H HN 0.430 nan 8.280 nan 0.000 0.515 110 V N 2.694 122.361 119.914 -0.412 0.000 3.041 110 V HA 0.209 5.165 4.120 1.393 0.000 0.260 110 V C 1.456 177.718 176.094 0.281 0.000 1.105 110 V CA 0.970 63.203 62.300 -0.112 0.000 1.125 110 V CB -0.946 30.685 31.823 -0.320 0.000 0.730 110 V HN 0.972 nan 8.190 nan 0.000 0.479 111 G N 2.548 111.590 108.800 0.403 0.000 2.583 111 G HA2 -0.438 4.358 3.960 1.393 0.000 0.292 111 G HA3 -0.438 4.358 3.960 1.393 0.000 0.292 111 G C 0.986 175.976 174.900 0.150 0.000 1.203 111 G CA 1.196 46.454 45.100 0.263 0.000 0.987 111 G HN 0.947 nan 8.290 nan 0.000 0.554 112 R N 0.927 121.473 120.500 0.077 0.000 2.280 112 R HA 0.431 5.607 4.340 1.393 0.000 0.207 112 R C 1.753 178.109 176.300 0.093 0.000 1.043 112 R CA 1.462 57.589 56.100 0.044 0.000 1.006 112 R CB -0.203 30.077 30.300 -0.034 0.000 0.885 112 R HN 1.284 nan 8.270 nan 0.000 0.467 113 A N 1.299 124.198 122.820 0.132 0.000 3.077 113 A HA 0.259 5.415 4.320 1.393 0.000 0.255 113 A C -0.106 177.689 177.584 0.352 0.000 1.728 113 A CA -0.214 51.968 52.037 0.243 0.000 1.383 113 A CB -0.187 19.003 19.000 0.317 0.000 1.097 113 A HN 0.400 nan 8.150 nan 0.000 0.634 114 S N -0.579 115.321 115.700 0.333 0.000 2.998 114 S HA 0.717 6.023 4.470 1.393 0.000 0.321 114 S C -1.305 173.473 174.600 0.296 0.000 1.171 114 S CA -0.472 57.878 58.200 0.250 0.000 0.882 114 S CB 1.279 64.556 63.200 0.129 0.000 1.301 114 S HN 0.755 nan 8.310 nan 0.000 0.629 115 H N 0.312 119.480 119.070 0.164 0.000 3.064 115 H HA 0.284 5.674 4.556 1.390 0.000 0.352 115 H C 0.228 175.539 175.328 -0.028 0.000 1.260 115 H CA -0.246 55.818 56.048 0.028 0.000 1.160 115 H CB 1.659 31.379 29.762 -0.071 0.000 1.879 115 H HN 0.814 nan 8.280 nan 0.000 0.544 116 E N 2.100 122.241 120.200 -0.098 0.000 2.267 116 E HA -0.118 5.068 4.350 1.393 0.000 0.197 116 E C 1.596 178.238 176.600 0.069 0.000 0.998 116 E CA 1.041 57.436 56.400 -0.008 0.000 0.830 116 E CB -0.261 29.382 29.700 -0.094 0.000 0.751 116 E HN 0.218 nan 8.360 nan 0.000 0.491 117 V N -0.017 120.002 119.914 0.176 0.000 2.970 117 V HA -0.159 4.798 4.120 1.393 0.000 0.260 117 V C 0.977 176.861 176.094 -0.350 0.000 1.100 117 V CA 1.076 63.248 62.300 -0.214 0.000 1.122 117 V CB -0.557 30.935 31.823 -0.551 0.000 0.721 117 V HN 0.246 nan 8.190 nan 0.000 0.483 118 Y N -1.107 119.190 120.300 -0.006 0.000 2.458 118 Y HA 0.358 5.757 4.550 1.415 0.000 0.256 118 Y C 1.092 176.956 175.900 -0.060 0.000 1.159 118 Y CA -0.497 57.566 58.100 -0.061 0.000 1.261 118 Y CB 0.640 39.052 38.460 -0.080 0.000 1.119 118 Y HN 0.234 nan 8.280 nan 0.000 0.524 119 Q N 0.868 120.709 119.800 0.068 0.000 2.274 119 Q HA 0.334 5.510 4.340 1.393 0.000 0.260 119 Q C -2.628 173.371 176.000 -0.001 0.000 0.974 119 Q CA -2.475 53.340 55.803 0.020 0.000 0.876 119 Q CB 1.384 30.128 28.738 0.010 0.000 1.297 119 Q HN 0.005 nan 8.270 nan 0.000 0.446 120 P HA 0.001 nan 4.420 nan 0.000 0.265 120 P C -0.264 177.029 177.300 -0.012 0.000 1.193 120 P CA 0.640 63.734 63.100 -0.011 0.000 0.765 120 P CB 0.481 32.169 31.700 -0.019 0.000 0.823 121 A N 3.738 126.553 122.820 -0.010 0.000 2.798 121 A HA -0.107 5.049 4.320 1.393 0.000 0.282 121 A C 1.491 179.066 177.584 -0.015 0.000 1.464 121 A CA 1.166 53.196 52.037 -0.011 0.000 0.844 121 A CB -2.426 16.569 19.000 -0.010 0.000 1.006 121 A HN 1.062 nan 8.150 nan 0.000 0.577 122 G N -2.540 106.250 108.800 -0.017 0.000 2.296 122 G HA2 0.089 4.885 3.960 1.393 0.000 0.282 122 G HA3 0.089 4.885 3.960 1.393 0.000 0.282 122 G C 0.935 175.820 174.900 -0.025 0.000 1.014 122 G CA 1.368 46.455 45.100 -0.020 0.000 0.812 122 G HN 2.530 nan 8.290 nan 0.000 0.508 123 A N -0.456 122.352 122.820 -0.021 0.000 2.366 123 A HA 0.806 5.962 4.320 1.393 0.000 0.250 123 A C 1.100 178.668 177.584 -0.026 0.000 1.099 123 A CA 0.725 52.749 52.037 -0.022 0.000 0.794 123 A CB 0.337 19.326 19.000 -0.017 0.000 1.056 123 A HN 2.084 nan 8.150 nan 0.000 0.499 124 A N 1.001 123.805 122.820 -0.026 0.000 2.371 124 A HA 0.595 5.751 4.320 1.393 0.000 0.257 124 A C -2.288 175.289 177.584 -0.010 0.000 1.089 124 A CA -1.234 50.787 52.037 -0.027 0.000 0.794 124 A CB -0.617 18.365 19.000 -0.030 0.000 1.029 124 A HN 0.619 nan 8.150 nan 0.000 0.488 125 P HA 0.298 nan 4.420 nan 0.000 0.270 125 P C -0.327 176.987 177.300 0.022 0.000 1.223 125 P CA -0.057 63.059 63.100 0.026 0.000 0.785 125 P CB 0.393 32.124 31.700 0.051 0.000 0.923 126 I N -2.099 118.500 120.570 0.049 0.000 2.676 126 I HA 0.810 5.816 4.170 1.393 0.000 0.309 126 I C 0.047 176.161 176.117 -0.004 0.000 0.990 126 I CA -0.441 60.868 61.300 0.016 0.000 1.168 126 I CB 2.002 40.011 38.000 0.014 0.000 1.343 126 I HN 0.242 nan 8.210 nan 0.000 0.482 127 S N 1.144 116.803 115.700 -0.069 0.000 2.703 127 S HA 0.324 5.630 4.470 1.393 0.000 0.273 127 S C 0.568 174.989 174.600 -0.299 0.000 1.178 127 S CA 0.005 58.118 58.200 -0.144 0.000 0.838 127 S CB 1.025 64.140 63.200 -0.140 0.000 1.178 127 S HN 0.929 nan 8.310 nan 0.000 0.494 128 S N 0.347 115.669 115.700 -0.630 0.000 2.436 128 S HA 0.204 5.510 4.470 1.393 0.000 0.228 128 S C 0.915 175.226 174.600 -0.482 0.000 1.014 128 S CA 1.249 58.828 58.200 -1.034 0.000 0.950 128 S CB -0.669 61.519 63.200 -1.687 0.000 0.784 128 S HN 1.298 nan 8.310 nan 0.000 0.504 129 T N -1.391 112.970 114.554 -0.322 0.000 2.681 129 T HA 0.446 5.632 4.350 1.393 0.000 0.296 129 T C -0.379 174.239 174.700 -0.137 0.000 1.157 129 T CA -0.825 61.160 62.100 -0.193 0.000 1.025 129 T CB 1.195 69.963 68.868 -0.167 0.000 1.441 129 T HN 0.016 nan 8.240 nan 0.000 0.504 130 E N 0.046 120.189 120.200 -0.096 0.000 2.489 130 E HA 0.109 5.295 4.350 1.393 0.000 0.193 130 E C -0.100 176.462 176.600 -0.065 0.000 1.057 130 E CA -0.066 56.292 56.400 -0.070 0.000 0.866 130 E CB 0.152 29.821 29.700 -0.051 0.000 0.916 130 E HN 0.380 nan 8.360 nan 0.000 0.500 131 K N 3.212 123.564 120.400 -0.080 0.000 2.383 131 K HA 0.105 5.261 4.320 1.393 0.000 0.286 131 K C -2.257 174.300 176.600 -0.071 0.000 1.051 131 K CA -1.116 55.129 56.287 -0.071 0.000 0.974 131 K CB 0.449 32.900 32.500 -0.082 0.000 0.968 131 K HN -0.002 nan 8.250 nan 0.000 0.475 132 P HA 0.263 nan 4.420 nan 0.000 0.285 132 P C -0.254 177.011 177.300 -0.059 0.000 1.280 132 P CA -0.637 62.441 63.100 -0.037 0.000 0.862 132 P CB 0.990 32.691 31.700 0.003 0.000 1.153 133 I N 0.977 121.483 120.570 -0.106 0.000 2.692 133 I HA -0.002 5.004 4.170 1.393 0.000 0.284 133 I C 1.662 177.780 176.117 0.002 0.000 1.159 133 I CA 0.285 61.474 61.300 -0.185 0.000 1.423 133 I CB 0.402 38.067 38.000 -0.558 0.000 1.380 133 I HN 0.435 nan 8.210 nan 0.000 0.580 134 S N 4.201 119.939 115.700 0.063 0.000 2.634 134 S HA 0.058 5.364 4.470 1.393 0.000 0.261 134 S C 0.931 175.649 174.600 0.197 0.000 1.271 134 S CA -0.445 57.828 58.200 0.122 0.000 0.985 134 S CB 0.477 63.745 63.200 0.113 0.000 0.968 134 S HN 0.821 nan 8.310 nan 0.000 0.568 135 N N -0.418 118.367 118.700 0.142 0.000 2.609 135 N HA -0.099 5.477 4.740 1.393 0.000 0.190 135 N C 1.669 177.240 175.510 0.102 0.000 1.157 135 N CA 0.429 53.559 53.050 0.133 0.000 0.918 135 N CB -0.561 37.972 38.487 0.077 0.000 0.978 135 N HN 0.722 nan 8.380 nan 0.000 0.448 136 R N 0.447 121.006 120.500 0.098 0.000 2.189 136 R HA 0.020 5.196 4.340 1.393 0.000 0.218 136 R C -0.084 176.061 176.300 -0.258 0.000 1.074 136 R CA 0.933 56.978 56.100 -0.092 0.000 0.991 136 R CB -0.980 29.252 30.300 -0.114 0.000 0.883 136 R HN 0.414 nan 8.270 nan 0.000 0.457 137 W N -1.038 120.308 121.300 0.078 0.000 2.781 137 W HA 0.747 6.256 4.660 1.415 0.000 0.345 137 W C -0.099 176.601 176.519 0.301 0.000 1.085 137 W CA -0.931 56.505 57.345 0.150 0.000 1.198 137 W CB 1.474 30.980 29.460 0.078 0.000 1.423 137 W HN -0.120 nan 8.180 nan 0.000 0.532 138 R N 2.110 122.912 120.500 0.503 0.000 2.686 138 R HA 0.534 5.710 4.340 1.393 0.000 0.283 138 R C -1.150 175.264 176.300 0.189 0.000 0.978 138 R CA -1.265 54.991 56.100 0.261 0.000 0.897 138 R CB 2.382 32.749 30.300 0.112 0.000 1.192 138 R HN 0.744 nan 8.270 nan 0.000 0.457 139 I N 2.531 122.921 120.570 -0.301 0.000 2.440 139 I HA 0.190 5.196 4.170 1.393 0.000 0.294 139 I C -0.297 175.755 176.117 -0.109 0.000 0.995 139 I CA -1.062 60.039 61.300 -0.332 0.000 1.306 139 I CB 0.983 38.539 38.000 -0.740 0.000 1.407 139 I HN 0.431 nan 8.210 nan 0.000 0.501 140 L N 8.759 129.866 121.223 -0.193 0.000 2.410 140 L HA 0.235 5.411 4.340 1.393 0.000 0.273 140 L C -0.250 176.460 176.870 -0.267 0.000 1.144 140 L CA 0.494 55.109 54.840 -0.376 0.000 0.863 140 L CB 0.454 42.301 42.059 -0.353 0.000 1.140 140 L HN 0.553 nan 8.230 nan 0.000 0.463 141 M N 6.319 125.740 119.600 -0.298 0.000 2.368 141 M HA 0.349 5.665 4.480 1.393 0.000 0.311 141 M C -1.361 174.857 176.300 -0.138 0.000 1.168 141 M CA -2.225 52.919 55.300 -0.259 0.000 1.044 141 M CB 0.219 32.622 32.600 -0.329 0.000 1.506 141 M HN 0.337 nan 8.290 nan 0.000 0.475 142 P HA -0.143 nan 4.420 nan 0.000 0.219 142 P C 0.328 177.615 177.300 -0.023 0.000 1.146 142 P CA 1.261 64.336 63.100 -0.041 0.000 0.808 142 P CB 0.014 31.652 31.700 -0.103 0.000 0.779 143 D N -2.205 118.149 120.400 -0.076 0.000 2.328 143 D HA 0.124 5.600 4.640 1.393 0.000 0.221 143 D C 1.380 177.651 176.300 -0.048 0.000 1.072 143 D CA 0.375 54.345 54.000 -0.049 0.000 0.850 143 D CB -0.831 39.932 40.800 -0.063 0.000 0.922 143 D HN 0.201 nan 8.370 nan 0.000 0.516 144 G N -0.059 108.698 108.800 -0.071 0.000 2.195 144 G HA2 -0.294 4.502 3.960 1.393 0.000 0.246 144 G HA3 -0.294 4.502 3.960 1.393 0.000 0.246 144 G C 0.625 175.436 174.900 -0.149 0.000 0.984 144 G CA 0.625 45.679 45.100 -0.077 0.000 0.633 144 G HN 0.778 nan 8.290 nan 0.000 0.525 145 T N -2.095 112.359 114.554 -0.166 0.000 2.833 145 T HA 0.658 5.845 4.350 1.393 0.000 0.292 145 T C 0.032 174.523 174.700 -0.348 0.000 1.031 145 T CA -0.330 61.681 62.100 -0.148 0.000 0.937 145 T CB 1.531 70.354 68.868 -0.075 0.000 1.256 145 T HN 0.305 nan 8.240 nan 0.000 0.551 146 H N -1.224 117.818 119.070 -0.046 0.000 2.572 146 H HA 0.618 6.007 4.556 1.389 0.000 0.359 146 H C 0.326 175.605 175.328 -0.082 0.000 1.134 146 H CA -0.598 55.412 56.048 -0.062 0.000 1.187 146 H CB 1.790 31.541 29.762 -0.019 0.000 1.597 146 H HN 1.001 nan 8.280 nan 0.000 0.524 147 G N 1.198 109.982 108.800 -0.026 0.000 3.013 147 G HA2 0.439 5.236 3.960 1.393 0.000 0.278 147 G HA3 0.439 5.236 3.960 1.393 0.000 0.278 147 G C -0.685 174.212 174.900 -0.004 0.000 1.353 147 G CA -0.618 44.469 45.100 -0.022 0.000 1.043 147 G HN 0.382 nan 8.290 nan 0.000 0.523 148 I N 0.445 121.051 120.570 0.060 0.000 2.365 148 I HA 0.229 5.235 4.170 1.393 0.000 0.291 148 I C -0.585 175.538 176.117 0.010 0.000 1.004 148 I CA -1.202 60.123 61.300 0.042 0.000 1.311 148 I CB 0.687 38.716 38.000 0.048 0.000 1.401 148 I HN 0.338 nan 8.210 nan 0.000 0.491 149 Y N 7.416 127.771 120.300 0.091 0.000 2.496 149 Y HA 0.148 5.530 4.550 1.386 0.000 0.334 149 Y C -1.480 174.411 175.900 -0.014 0.000 1.080 149 Y CA -1.036 57.096 58.100 0.052 0.000 1.355 149 Y CB 0.146 38.639 38.460 0.054 0.000 1.193 149 Y HN 0.435 nan 8.280 nan 0.000 0.523 150 P HA 0.123 nan 4.420 nan 0.000 0.278 150 P C -1.133 176.176 177.300 0.014 0.000 1.266 150 P CA -0.888 62.203 63.100 -0.016 0.000 0.807 150 P CB 1.130 32.757 31.700 -0.122 0.000 1.094 151 K N 1.851 122.244 120.400 -0.012 0.000 2.379 151 K HA 0.210 5.366 4.320 1.393 0.000 0.284 151 K C -1.871 174.716 176.600 -0.022 0.000 1.044 151 K CA -1.436 54.842 56.287 -0.016 0.000 0.974 151 K CB -0.054 32.433 32.500 -0.021 0.000 0.962 151 K HN 0.340 nan 8.250 nan 0.000 0.474 152 P HA 0.162 nan 4.420 nan 0.000 0.278 152 P C -1.425 175.851 177.300 -0.040 0.000 1.266 152 P CA -0.576 62.507 63.100 -0.029 0.000 0.807 152 P CB 0.925 32.602 31.700 -0.038 0.000 1.094 153 R N 0.878 121.356 120.500 -0.037 0.000 2.255 153 R HA 0.563 5.739 4.340 1.393 0.000 0.326 153 R C -0.453 175.815 176.300 -0.054 0.000 0.986 153 R CA -0.611 55.466 56.100 -0.038 0.000 0.847 153 R CB 0.468 30.752 30.300 -0.026 0.000 1.111 153 R HN 0.532 nan 8.270 nan 0.000 0.452 154 A N 6.822 129.604 122.820 -0.064 0.000 2.451 154 A HA 0.244 5.400 4.320 1.393 0.000 0.266 154 A C 0.577 178.125 177.584 -0.059 0.000 1.119 154 A CA -0.636 51.349 52.037 -0.086 0.000 0.786 154 A CB -0.190 18.757 19.000 -0.087 0.000 1.061 154 A HN 0.848 nan 8.150 nan 0.000 0.503 155 I N 1.097 121.628 120.570 -0.064 0.000 2.612 155 I HA 0.713 5.719 4.170 1.393 0.000 0.295 155 I C 0.692 176.790 176.117 -0.031 0.000 1.011 155 I CA -0.573 60.700 61.300 -0.044 0.000 1.326 155 I CB 1.034 38.994 38.000 -0.066 0.000 1.427 155 I HN 0.510 nan 8.210 nan 0.000 0.537 156 G N 2.054 110.852 108.800 -0.003 0.000 2.557 156 G HA2 0.335 5.131 3.960 1.393 0.000 0.292 156 G HA3 0.335 5.131 3.960 1.393 0.000 0.292 156 G C 0.913 175.819 174.900 0.009 0.000 1.237 156 G CA 0.070 45.187 45.100 0.029 0.000 0.978 156 G HN 0.870 nan 8.290 nan 0.000 0.498 157 T N -2.828 111.771 114.554 0.074 0.000 2.915 157 T HA -0.205 4.981 4.350 1.393 0.000 0.269 157 T C 1.917 176.671 174.700 0.091 0.000 1.071 157 T CA 1.625 63.778 62.100 0.087 0.000 1.132 157 T CB -0.375 68.645 68.868 0.253 0.000 0.878 157 T HN 0.442 nan 8.240 nan 0.000 0.479 158 Y N 2.042 122.352 120.300 0.016 0.000 2.163 158 Y HA 0.034 5.422 4.550 1.397 0.000 0.288 158 Y C 2.447 178.344 175.900 -0.005 0.000 1.136 158 Y CA 1.620 59.728 58.100 0.013 0.000 1.147 158 Y CB -0.508 37.959 38.460 0.011 0.000 0.987 158 Y HN 0.320 nan 8.280 nan 0.000 0.509 159 E N 0.011 120.120 120.200 -0.152 0.000 2.150 159 E HA -0.178 5.008 4.350 1.393 0.000 0.193 159 E C 2.203 178.665 176.600 -0.229 0.000 0.985 159 E CA 1.358 57.612 56.400 -0.243 0.000 0.814 159 E CB -0.289 29.354 29.700 -0.094 0.000 0.752 159 E HN 0.612 nan 8.360 nan 0.000 0.466 160 I N 0.886 121.329 120.570 -0.211 0.000 2.208 160 I HA -0.298 4.708 4.170 1.393 0.000 0.245 160 I C 2.606 178.660 176.117 -0.106 0.000 1.097 160 I CA 1.396 62.543 61.300 -0.255 0.000 1.363 160 I CB -0.376 37.319 38.000 -0.509 0.000 1.051 160 I HN 0.208 nan 8.210 nan 0.000 0.413 161 S N 0.314 115.946 115.700 -0.113 0.000 2.399 161 S HA -0.236 5.070 4.470 1.393 0.000 0.231 161 S C 1.883 176.411 174.600 -0.119 0.000 1.022 161 S CA 0.961 59.120 58.200 -0.069 0.000 0.983 161 S CB -0.475 62.700 63.200 -0.042 0.000 0.803 161 S HN 0.505 nan 8.310 nan 0.000 0.480 162 Q N 0.606 120.258 119.800 -0.248 0.000 2.046 162 Q HA -0.026 5.150 4.340 1.393 0.000 0.200 162 Q C 2.434 178.376 176.000 -0.096 0.000 0.975 162 Q CA 1.650 57.319 55.803 -0.224 0.000 0.836 162 Q CB -0.500 28.041 28.738 -0.328 0.000 0.896 162 Q HN 0.508 nan 8.270 nan 0.000 0.428 163 V N 0.441 120.320 119.914 -0.058 0.000 2.343 163 V HA -0.234 4.722 4.120 1.393 0.000 0.247 163 V C 2.279 178.464 176.094 0.152 0.000 1.051 163 V CA 1.441 63.761 62.300 0.032 0.000 1.036 163 V CB -0.495 31.370 31.823 0.070 0.000 0.654 163 V HN 0.190 nan 8.190 nan 0.000 0.451 164 V N 0.076 120.082 119.914 0.153 0.000 2.332 164 V HA -0.271 4.685 4.120 1.393 0.000 0.248 164 V C 2.572 178.726 176.094 0.100 0.000 1.055 164 V CA 2.249 64.624 62.300 0.125 0.000 1.038 164 V CB -0.667 31.166 31.823 0.017 0.000 0.651 164 V HN 0.605 nan 8.190 nan 0.000 0.450 165 E N 0.549 120.770 120.200 0.036 0.000 2.153 165 E HA -0.212 4.974 4.350 1.393 0.000 0.194 165 E C 1.790 178.402 176.600 0.021 0.000 0.988 165 E CA 1.410 57.821 56.400 0.017 0.000 0.811 165 E CB -0.364 29.327 29.700 -0.014 0.000 0.746 165 E HN 0.601 nan 8.360 nan 0.000 0.466 166 D N -0.752 119.647 120.400 -0.002 0.000 2.117 166 D HA -0.170 5.306 4.640 1.393 0.000 0.197 166 D C 1.724 177.989 176.300 -0.060 0.000 0.987 166 D CA 1.044 55.009 54.000 -0.059 0.000 0.829 166 D CB -0.394 40.324 40.800 -0.136 0.000 0.961 166 D HN 0.347 nan 8.370 nan 0.000 0.460 167 Y N 1.033 121.322 120.300 -0.019 0.000 2.145 167 Y HA -0.140 5.234 4.550 1.374 0.000 0.286 167 Y C 2.723 178.601 175.900 -0.038 0.000 1.145 167 Y CA 1.236 59.316 58.100 -0.032 0.000 1.148 167 Y CB -0.114 38.299 38.460 -0.079 0.000 0.981 167 Y HN -0.148 nan 8.280 nan 0.000 0.507 168 R N 0.450 121.025 120.500 0.125 0.000 2.083 168 R HA -0.190 4.986 4.340 1.393 0.000 0.237 168 R C 2.315 178.637 176.300 0.037 0.000 1.137 168 R CA 1.640 57.773 56.100 0.054 0.000 0.951 168 R CB -0.125 30.194 30.300 0.032 0.000 0.851 168 R HN 0.302 nan 8.270 nan 0.000 0.434 169 R N -0.443 120.079 120.500 0.037 0.000 2.073 169 R HA -0.048 5.128 4.340 1.393 0.000 0.234 169 R C 2.419 178.744 176.300 0.041 0.000 1.134 169 R CA 1.722 57.844 56.100 0.037 0.000 0.952 169 R CB -0.274 30.051 30.300 0.042 0.000 0.850 169 R HN 0.194 nan 8.270 nan 0.000 0.433 170 S N 0.983 116.705 115.700 0.038 0.000 2.368 170 S HA -0.153 5.153 4.470 1.393 0.000 0.225 170 S C 2.106 176.702 174.600 -0.007 0.000 1.030 170 S CA 1.268 59.487 58.200 0.032 0.000 0.999 170 S CB -0.199 63.011 63.200 0.016 0.000 0.844 170 S HN 0.473 nan 8.310 nan 0.000 0.459 171 A N 1.535 124.351 122.820 -0.005 0.000 1.877 171 A HA -0.035 5.121 4.320 1.393 0.000 0.216 171 A C 2.140 179.706 177.584 -0.031 0.000 1.186 171 A CA 1.228 53.239 52.037 -0.043 0.000 0.620 171 A CB -0.785 18.198 19.000 -0.029 0.000 0.822 171 A HN 0.446 nan 8.150 nan 0.000 0.443 172 L N -0.347 120.875 121.223 -0.001 0.000 2.046 172 L HA -0.221 4.955 4.340 1.393 0.000 0.208 172 L C 2.333 179.220 176.870 0.027 0.000 1.077 172 L CA 1.328 56.175 54.840 0.012 0.000 0.747 172 L CB -0.653 41.418 42.059 0.020 0.000 0.896 172 L HN 0.366 nan 8.230 nan 0.000 0.432 173 N N 0.226 118.947 118.700 0.035 0.000 2.149 173 N HA -0.165 5.411 4.740 1.393 0.000 0.188 173 N C 1.841 177.394 175.510 0.071 0.000 1.019 173 N CA 1.513 54.598 53.050 0.059 0.000 0.857 173 N CB -0.340 38.190 38.487 0.072 0.000 0.997 173 N HN 0.330 nan 8.380 nan 0.000 0.426 174 A N 1.292 124.123 122.820 0.018 0.000 1.902 174 A HA -0.101 5.055 4.320 1.393 0.000 0.217 174 A C 2.095 179.777 177.584 0.162 0.000 1.181 174 A CA 0.960 53.018 52.037 0.036 0.000 0.623 174 A CB -0.434 18.430 19.000 -0.225 0.000 0.818 174 A HN 0.125 nan 8.150 nan 0.000 0.443 175 I N -0.030 120.581 120.570 0.068 0.000 2.252 175 I HA -0.205 4.801 4.170 1.393 0.000 0.245 175 I C 2.400 178.566 176.117 0.081 0.000 1.102 175 I CA 1.790 63.134 61.300 0.073 0.000 1.385 175 I CB -1.427 36.593 38.000 0.034 0.000 1.064 175 I HN 0.597 nan 8.210 nan 0.000 0.414 176 E N 1.255 121.499 120.200 0.073 0.000 2.160 176 E HA -0.188 4.998 4.350 1.393 0.000 0.195 176 E C 2.065 178.710 176.600 0.075 0.000 0.991 176 E CA 1.304 57.745 56.400 0.067 0.000 0.810 176 E CB 0.079 29.818 29.700 0.064 0.000 0.742 176 E HN 0.435 nan 8.360 nan 0.000 0.466 177 A N -0.288 122.594 122.820 0.104 0.000 2.206 177 A HA 0.222 5.378 4.320 1.393 0.000 0.211 177 A C 1.746 179.304 177.584 -0.044 0.000 1.158 177 A CA 1.006 53.088 52.037 0.076 0.000 0.761 177 A CB -0.278 18.829 19.000 0.177 0.000 0.801 177 A HN 0.503 nan 8.150 nan 0.000 0.473 178 G N -2.130 106.675 108.800 0.007 0.000 2.176 178 G HA2 -0.231 4.565 3.960 1.393 0.000 0.232 178 G HA3 -0.231 4.565 3.960 1.393 0.000 0.232 178 G C 0.100 175.008 174.900 0.014 0.000 0.986 178 G CA -0.104 45.001 45.100 0.008 0.000 0.643 178 G HN 0.319 nan 8.290 nan 0.000 0.522 179 F N 1.828 121.763 119.950 -0.025 0.000 2.595 179 F HA 0.207 5.578 4.527 1.405 0.000 0.359 179 F C 1.695 177.496 175.800 0.001 0.000 1.147 179 F CA 0.760 58.717 58.000 -0.071 0.000 1.341 179 F CB 0.559 39.436 39.000 -0.205 0.000 1.104 179 F HN 0.018 nan 8.300 nan 0.000 0.603 180 D N 1.362 121.911 120.400 0.247 0.000 2.277 180 D HA 0.113 5.589 4.640 1.393 0.000 0.208 180 D C 0.973 177.207 176.300 -0.110 0.000 0.962 180 D CA 1.053 55.154 54.000 0.168 0.000 0.865 180 D CB 0.286 41.069 40.800 -0.028 0.000 0.939 180 D HN 0.664 nan 8.370 nan 0.000 0.510 181 G N 0.199 108.639 108.800 -0.600 0.000 2.428 181 G HA2 0.435 5.231 3.960 1.393 0.000 0.304 181 G HA3 0.435 5.231 3.960 1.393 0.000 0.304 181 G C -1.809 172.390 174.900 -1.167 0.000 1.303 181 G CA -0.609 43.700 45.100 -1.317 0.000 0.825 181 G HN 0.089 nan 8.290 nan 0.000 0.484 182 I N -2.828 117.190 120.570 -0.919 0.000 3.074 182 I HA 0.902 5.908 4.170 1.393 0.000 0.310 182 I C -0.796 175.261 176.117 -0.100 0.000 1.153 182 I CA -1.253 59.803 61.300 -0.406 0.000 0.993 182 I CB 2.580 40.408 38.000 -0.286 0.000 1.237 182 I HN 0.647 nan 8.210 nan 0.000 0.443 183 E N 3.330 123.553 120.200 0.038 0.000 2.224 183 E HA 0.476 5.662 4.350 1.393 0.000 0.265 183 E C -1.427 175.205 176.600 0.053 0.000 0.878 183 E CA -0.821 55.647 56.400 0.112 0.000 0.759 183 E CB 1.546 31.398 29.700 0.253 0.000 1.164 183 E HN 0.600 nan 8.360 nan 0.000 0.414 184 I N 4.393 124.971 120.570 0.015 0.000 2.396 184 I HA 0.040 5.046 4.170 1.393 0.000 0.289 184 I C 0.197 176.372 176.117 0.097 0.000 1.056 184 I CA -0.247 61.073 61.300 0.033 0.000 1.365 184 I CB 0.436 38.367 38.000 -0.116 0.000 1.407 184 I HN 0.594 nan 8.210 nan 0.000 0.509 185 H N 6.406 125.524 119.070 0.079 0.000 3.067 185 H HA 0.312 4.505 4.556 -0.605 0.000 0.265 185 H C 0.769 176.156 175.328 0.099 0.000 1.234 185 H CA -0.416 55.663 56.048 0.051 0.000 1.452 185 H CB 0.421 30.229 29.762 0.076 0.000 1.527 185 H HN 0.701 nan 8.280 nan 0.000 0.486 186 G N 3.046 112.009 108.800 0.273 0.000 3.936 186 G HA2 0.507 5.303 3.960 1.393 0.000 0.296 186 G HA3 0.507 5.303 3.960 1.393 0.000 0.296 186 G C 0.149 175.150 174.900 0.167 0.000 1.121 186 G CA 0.376 45.584 45.100 0.181 0.000 0.899 186 G HN 0.735 nan 8.290 nan 0.000 0.542 187 A N -0.858 122.116 122.820 0.258 0.000 2.539 187 A HA 0.712 5.868 4.320 1.393 0.000 0.272 187 A C 0.537 178.230 177.584 0.181 0.000 1.286 187 A CA -0.481 51.584 52.037 0.047 0.000 0.792 187 A CB 0.126 18.931 19.000 -0.324 0.000 1.355 187 A HN 0.638 nan 8.150 nan 0.000 0.472 188 H N -1.201 117.977 119.070 0.180 0.000 2.822 188 H HA -0.201 5.090 4.556 1.226 0.000 0.295 188 H C 1.177 176.385 175.328 -0.200 0.000 1.151 188 H CA 1.160 57.255 56.048 0.079 0.000 1.151 188 H CB -1.489 28.407 29.762 0.223 0.000 1.343 188 H HN 2.274 nan 8.280 nan 0.000 0.382 189 G N -1.793 106.955 108.800 -0.086 0.000 2.136 189 G HA2 -0.356 4.441 3.960 1.393 0.000 0.242 189 G HA3 -0.356 4.441 3.960 1.393 0.000 0.242 189 G C -0.005 174.704 174.900 -0.318 0.000 0.989 189 G CA 0.500 45.446 45.100 -0.258 0.000 0.682 189 G HN 0.502 nan 8.290 nan 0.000 0.522 190 Y N -1.307 119.067 120.300 0.123 0.000 2.421 190 Y HA 0.589 5.929 4.550 1.316 0.000 0.366 190 Y C 1.843 177.824 175.900 0.135 0.000 1.360 190 Y CA -0.533 57.642 58.100 0.126 0.000 1.663 190 Y CB -0.400 38.156 38.460 0.161 0.000 1.677 190 Y HN 0.041 nan 8.280 nan 0.000 0.584 191 L N 0.688 122.138 121.223 0.379 0.000 1.991 191 L HA -0.289 4.887 4.340 1.393 0.000 0.221 191 L C 1.888 179.010 176.870 0.420 0.000 1.079 191 L CA 1.945 56.971 54.840 0.310 0.000 0.778 191 L CB -0.994 41.198 42.059 0.221 0.000 0.893 191 L HN 0.703 nan 8.230 nan 0.000 0.437 192 I N -0.900 119.935 120.570 0.442 0.000 2.226 192 I HA -0.268 4.738 4.170 1.393 0.000 0.245 192 I C 2.087 178.414 176.117 0.351 0.000 1.100 192 I CA 1.598 63.168 61.300 0.450 0.000 1.374 192 I CB -0.484 37.654 38.000 0.229 0.000 1.057 192 I HN 0.344 nan 8.210 nan 0.000 0.413 193 D N 0.542 121.087 120.400 0.242 0.000 2.264 193 D HA -0.178 5.298 4.640 1.393 0.000 0.208 193 D C 2.161 178.527 176.300 0.110 0.000 0.966 193 D CA 1.058 55.148 54.000 0.150 0.000 0.864 193 D CB 0.074 40.931 40.800 0.095 0.000 0.933 193 D HN 0.317 nan 8.370 nan 0.000 0.499 194 Q N -1.480 118.387 119.800 0.111 0.000 2.369 194 Q HA -0.032 5.144 4.340 1.393 0.000 0.206 194 Q C 1.186 177.117 176.000 -0.115 0.000 0.963 194 Q CA 0.653 56.436 55.803 -0.034 0.000 0.894 194 Q CB 0.081 28.766 28.738 -0.087 0.000 0.965 194 Q HN 0.358 nan 8.270 nan 0.000 0.475 195 F N -0.880 119.082 119.950 0.019 0.000 2.505 195 F HA 0.055 5.412 4.527 1.384 0.000 0.289 195 F C 1.636 177.478 175.800 0.069 0.000 1.101 195 F CA 0.345 58.362 58.000 0.029 0.000 1.446 195 F CB 0.205 39.246 39.000 0.068 0.000 1.123 195 F HN -0.025 nan 8.300 nan 0.000 0.564 196 L N -0.306 121.068 121.223 0.252 0.000 1.988 196 L HA -0.105 5.071 4.340 1.393 0.000 0.207 196 L C 0.860 177.786 176.870 0.093 0.000 1.071 196 L CA 0.917 55.855 54.840 0.162 0.000 0.744 196 L CB -0.486 41.655 42.059 0.136 0.000 0.893 196 L HN -0.183 nan 8.230 nan 0.000 0.433 197 K N 1.809 122.245 120.400 0.060 0.000 2.447 197 K HA -0.041 5.115 4.320 1.393 0.000 0.281 197 K C 0.475 177.081 176.600 0.010 0.000 1.031 197 K CA 0.136 56.440 56.287 0.028 0.000 1.019 197 K CB 0.642 33.145 32.500 0.005 0.000 0.918 197 K HN 0.219 nan 8.250 nan 0.000 0.476 198 D N 1.597 122.006 120.400 0.014 0.000 2.348 198 D HA -0.072 5.404 4.640 1.393 0.000 0.216 198 D C 1.332 177.627 176.300 -0.009 0.000 0.970 198 D CA 0.697 54.700 54.000 0.006 0.000 0.889 198 D CB -0.180 40.629 40.800 0.015 0.000 0.912 198 D HN 0.604 nan 8.370 nan 0.000 0.524 199 G N -0.015 108.778 108.800 -0.011 0.000 2.598 199 G HA2 0.015 4.811 3.960 1.393 0.000 0.215 199 G HA3 0.015 4.811 3.960 1.393 0.000 0.215 199 G C 1.502 176.378 174.900 -0.040 0.000 1.131 199 G CA 0.410 45.499 45.100 -0.019 0.000 0.785 199 G HN 0.372 nan 8.290 nan 0.000 0.539 200 I N -0.852 119.685 120.570 -0.056 0.000 3.518 200 I HA 0.131 5.137 4.170 1.393 0.000 0.260 200 I C 0.475 176.528 176.117 -0.106 0.000 1.148 200 I CA -0.320 60.926 61.300 -0.090 0.000 1.440 200 I CB 0.091 38.021 38.000 -0.116 0.000 1.485 200 I HN -0.094 nan 8.210 nan 0.000 0.456 201 N N 2.936 121.573 118.700 -0.106 0.000 2.400 201 N HA -0.040 5.536 4.740 1.393 0.000 0.267 201 N C -0.676 174.797 175.510 -0.061 0.000 1.208 201 N CA 0.386 53.365 53.050 -0.118 0.000 0.951 201 N CB 0.113 38.545 38.487 -0.091 0.000 1.227 201 N HN 0.291 nan 8.380 nan 0.000 0.488 202 D N 1.712 122.072 120.400 -0.066 0.000 2.623 202 D HA 0.099 5.575 4.640 1.393 0.000 0.252 202 D C 0.115 176.399 176.300 -0.027 0.000 1.294 202 D CA -0.392 53.587 54.000 -0.035 0.000 0.824 202 D CB -0.162 40.618 40.800 -0.033 0.000 1.070 202 D HN 0.275 nan 8.370 nan 0.000 0.487 203 R N -0.116 120.365 120.500 -0.031 0.000 2.817 203 R HA 0.217 5.393 4.340 1.393 0.000 0.264 203 R C 1.179 177.491 176.300 0.020 0.000 1.009 203 R CA 1.030 57.126 56.100 -0.006 0.000 1.133 203 R CB 0.280 30.594 30.300 0.024 0.000 1.013 203 R HN 0.227 nan 8.270 nan 0.000 0.453 204 T N -3.404 111.165 114.554 0.025 0.000 3.054 204 T HA 0.012 5.198 4.350 1.393 0.000 0.255 204 T C 0.300 175.023 174.700 0.039 0.000 1.035 204 T CA -0.310 61.805 62.100 0.026 0.000 0.941 204 T CB -0.111 68.766 68.868 0.015 0.000 1.026 204 T HN 0.662 nan 8.240 nan 0.000 0.533 205 D N 1.997 122.435 120.400 0.065 0.000 2.507 205 D HA 0.072 5.548 4.640 1.393 0.000 0.280 205 D C 1.244 177.586 176.300 0.070 0.000 1.219 205 D CA -0.666 53.381 54.000 0.078 0.000 1.085 205 D CB 0.365 41.239 40.800 0.123 0.000 1.134 205 D HN 0.403 nan 8.370 nan 0.000 0.583 206 E N -1.575 118.646 120.200 0.036 0.000 2.510 206 E HA -0.182 5.004 4.350 1.393 0.000 0.202 206 E C 0.437 176.925 176.600 -0.187 0.000 1.072 206 E CA 0.837 57.183 56.400 -0.090 0.000 0.883 206 E CB -0.532 29.061 29.700 -0.177 0.000 0.818 206 E HN 0.464 nan 8.360 nan 0.000 0.548 207 Y N 0.306 120.655 120.300 0.082 0.000 2.481 207 Y HA 0.385 5.772 4.550 1.394 0.000 0.247 207 Y C 1.005 176.985 175.900 0.135 0.000 1.151 207 Y CA -0.007 58.173 58.100 0.134 0.000 1.238 207 Y CB 1.482 40.064 38.460 0.203 0.000 1.179 207 Y HN 0.140 nan 8.280 nan 0.000 0.524 208 G N -1.798 107.110 108.800 0.180 0.000 2.818 208 G HA2 0.542 5.338 3.960 1.393 0.000 0.286 208 G HA3 0.542 5.338 3.960 1.393 0.000 0.286 208 G C 0.253 175.190 174.900 0.062 0.000 1.364 208 G CA -0.214 44.953 45.100 0.111 0.000 0.938 208 G HN 0.349 nan 8.290 nan 0.000 0.490 209 G N -0.171 108.655 108.800 0.043 0.000 2.972 209 G HA2 0.007 4.803 3.960 1.393 0.000 0.265 209 G HA3 0.007 4.803 3.960 1.393 0.000 0.265 209 G C 1.076 175.994 174.900 0.030 0.000 1.506 209 G CA 0.832 45.949 45.100 0.028 0.000 1.016 209 G HN 2.308 nan 8.290 nan 0.000 0.563 210 S N 1.626 117.342 115.700 0.027 0.000 2.572 210 S HA 0.383 5.689 4.470 1.393 0.000 0.267 210 S C 1.635 176.257 174.600 0.037 0.000 1.361 210 S CA 0.377 58.592 58.200 0.026 0.000 1.009 210 S CB 1.065 64.276 63.200 0.018 0.000 0.888 210 S HN 1.591 nan 8.310 nan 0.000 0.553 211 L N 1.372 122.616 121.223 0.035 0.000 2.046 211 L HA -0.039 5.137 4.340 1.393 0.000 0.208 211 L C 2.651 179.549 176.870 0.047 0.000 1.077 211 L CA 2.573 57.439 54.840 0.043 0.000 0.747 211 L CB -2.173 39.908 42.059 0.037 0.000 0.896 211 L HN 0.989 nan 8.230 nan 0.000 0.432 212 A N 0.507 123.347 122.820 0.034 0.000 1.892 212 A HA -0.284 4.873 4.320 1.393 0.000 0.218 212 A C 1.949 179.551 177.584 0.029 0.000 1.188 212 A CA 2.121 54.173 52.037 0.026 0.000 0.631 212 A CB -0.746 18.261 19.000 0.012 0.000 0.822 212 A HN 0.580 nan 8.150 nan 0.000 0.447 213 N N -0.432 118.285 118.700 0.028 0.000 2.188 213 N HA -0.099 5.477 4.740 1.393 0.000 0.184 213 N C 1.758 177.340 175.510 0.119 0.000 1.018 213 N CA 1.222 54.291 53.050 0.031 0.000 0.858 213 N CB -0.446 38.056 38.487 0.026 0.000 0.989 213 N HN 0.523 nan 8.380 nan 0.000 0.426 214 R N -0.327 120.250 120.500 0.128 0.000 2.152 214 R HA 0.039 5.215 4.340 1.393 0.000 0.232 214 R C 1.455 177.879 176.300 0.207 0.000 1.117 214 R CA 0.790 57.000 56.100 0.185 0.000 0.981 214 R CB -0.250 30.126 30.300 0.126 0.000 0.870 214 R HN 0.257 nan 8.270 nan 0.000 0.451 215 C N -0.056 119.327 119.300 0.139 0.000 2.618 215 C HA 0.108 5.404 4.460 1.393 0.000 0.264 215 C C 2.240 177.296 174.990 0.109 0.000 1.334 215 C CA -0.375 58.711 59.018 0.113 0.000 1.731 215 C CB -0.464 27.316 27.740 0.067 0.000 1.852 215 C HN 0.435 nan 8.230 nan 0.000 0.566 216 K N 0.912 121.394 120.400 0.136 0.000 2.032 216 K HA -0.205 4.951 4.320 1.393 0.000 0.209 216 K C 1.823 178.552 176.600 0.215 0.000 1.048 216 K CA 1.687 58.042 56.287 0.114 0.000 0.927 216 K CB -0.325 32.161 32.500 -0.024 0.000 0.712 216 K HN 0.393 nan 8.250 nan 0.000 0.441 217 F N 1.604 121.617 119.950 0.106 0.000 2.069 217 F HA -0.201 5.156 4.527 1.383 0.000 0.298 217 F C 2.025 177.730 175.800 -0.159 0.000 1.113 217 F CA 1.482 59.401 58.000 -0.135 0.000 1.214 217 F CB -0.527 38.117 39.000 -0.593 0.000 0.978 217 F HN 0.048 nan 8.300 nan 0.000 0.474 218 I N -0.664 119.788 120.570 -0.197 0.000 2.361 218 I HA -0.316 4.690 4.170 1.393 0.000 0.251 218 I C 2.010 177.972 176.117 -0.259 0.000 1.133 218 I CA 1.779 62.887 61.300 -0.319 0.000 1.413 218 I CB -0.431 37.493 38.000 -0.126 0.000 1.073 218 I HN 0.191 nan 8.210 nan 0.000 0.424 219 T N 0.586 115.061 114.554 -0.131 0.000 2.708 219 T HA -0.218 4.969 4.350 1.393 0.000 0.266 219 T C 1.761 176.385 174.700 -0.128 0.000 1.037 219 T CA 1.548 63.592 62.100 -0.094 0.000 1.146 219 T CB -0.202 68.647 68.868 -0.032 0.000 0.865 219 T HN 0.501 nan 8.240 nan 0.000 0.435 220 Q N 0.240 119.959 119.800 -0.134 0.000 2.167 220 Q HA -0.029 5.147 4.340 1.393 0.000 0.202 220 Q C 2.555 178.415 176.000 -0.233 0.000 0.970 220 Q CA 0.913 56.640 55.803 -0.127 0.000 0.855 220 Q CB -0.326 28.393 28.738 -0.031 0.000 0.911 220 Q HN 0.344 nan 8.270 nan 0.000 0.438 221 V N 0.285 119.935 119.914 -0.440 0.000 2.270 221 V HA -0.224 4.732 4.120 1.393 0.000 0.245 221 V C 2.245 178.114 176.094 -0.376 0.000 1.043 221 V CA 1.448 63.409 62.300 -0.565 0.000 1.014 221 V CB -0.433 30.772 31.823 -1.029 0.000 0.645 221 V HN 0.170 nan 8.190 nan 0.000 0.447 222 V N -0.246 119.479 119.914 -0.315 0.000 2.343 222 V HA -0.303 4.653 4.120 1.393 0.000 0.247 222 V C 2.489 178.503 176.094 -0.133 0.000 1.051 222 V CA 2.244 64.421 62.300 -0.204 0.000 1.036 222 V CB -0.722 31.006 31.823 -0.158 0.000 0.654 222 V HN 0.559 nan 8.190 nan 0.000 0.451 223 Q N 0.666 120.398 119.800 -0.114 0.000 2.096 223 Q HA -0.160 5.016 4.340 1.393 0.000 0.204 223 Q C 2.121 178.082 176.000 -0.065 0.000 0.982 223 Q CA 2.284 58.045 55.803 -0.070 0.000 0.850 223 Q CB -0.680 28.023 28.738 -0.058 0.000 0.901 223 Q HN 0.595 nan 8.270 nan 0.000 0.422 224 A N -0.226 122.544 122.820 -0.084 0.000 1.877 224 A HA -0.147 5.009 4.320 1.393 0.000 0.216 224 A C 2.205 179.761 177.584 -0.046 0.000 1.186 224 A CA 2.266 54.268 52.037 -0.058 0.000 0.620 224 A CB -1.191 17.773 19.000 -0.060 0.000 0.822 224 A HN 0.483 nan 8.150 nan 0.000 0.443 225 V N -2.670 117.205 119.914 -0.066 0.000 2.427 225 V HA -0.131 4.825 4.120 1.393 0.000 0.248 225 V C 2.184 178.247 176.094 -0.051 0.000 1.051 225 V CA 1.882 64.151 62.300 -0.051 0.000 1.048 225 V CB -1.267 30.516 31.823 -0.067 0.000 0.666 225 V HN 0.182 nan 8.190 nan 0.000 0.456 226 V N 1.153 121.034 119.914 -0.055 0.000 2.295 226 V HA -0.224 4.732 4.120 1.393 0.000 0.246 226 V C 2.896 178.975 176.094 -0.025 0.000 1.049 226 V CA 2.621 64.898 62.300 -0.038 0.000 1.024 226 V CB -0.760 31.044 31.823 -0.031 0.000 0.648 226 V HN 0.648 nan 8.190 nan 0.000 0.447 227 S N -0.163 115.522 115.700 -0.024 0.000 2.419 227 S HA -0.114 5.192 4.470 1.393 0.000 0.233 227 S C 2.058 176.650 174.600 -0.013 0.000 1.016 227 S CA 1.281 59.472 58.200 -0.015 0.000 0.974 227 S CB -0.299 62.892 63.200 -0.015 0.000 0.786 227 S HN 0.660 nan 8.310 nan 0.000 0.492 228 A N 1.387 124.197 122.820 -0.016 0.000 1.903 228 A HA 0.210 5.366 4.320 1.393 0.000 0.213 228 A C 1.917 179.494 177.584 -0.013 0.000 1.185 228 A CA 1.012 53.042 52.037 -0.011 0.000 0.628 228 A CB -0.318 18.676 19.000 -0.009 0.000 0.830 228 A HN 0.636 nan 8.150 nan 0.000 0.446 229 I N -5.580 114.976 120.570 -0.022 0.000 4.240 229 I HA 0.561 5.567 4.170 1.393 0.000 0.331 229 I C 0.626 176.731 176.117 -0.020 0.000 1.381 229 I CA 0.163 61.450 61.300 -0.023 0.000 1.136 229 I CB 0.499 38.475 38.000 -0.039 0.000 1.137 229 I HN 0.430 nan 8.210 nan 0.000 0.411 230 G N 1.632 110.421 108.800 -0.020 0.000 3.055 230 G HA2 0.046 4.842 3.960 1.393 0.000 0.686 230 G HA3 0.046 4.842 3.960 1.393 0.000 0.686 230 G C 0.472 175.365 174.900 -0.012 0.000 1.087 230 G CA -0.326 44.766 45.100 -0.013 0.000 0.779 230 G HN 0.528 nan 8.290 nan 0.000 0.599 231 A N 1.734 124.551 122.820 -0.004 0.000 1.917 231 A HA -0.054 5.102 4.320 1.393 0.000 0.219 231 A C 2.199 179.799 177.584 0.027 0.000 1.182 231 A CA 2.583 54.622 52.037 0.004 0.000 0.633 231 A CB -0.418 18.590 19.000 0.014 0.000 0.819 231 A HN 1.657 nan 8.150 nan 0.000 0.448 232 D N -0.596 119.826 120.400 0.037 0.000 2.378 232 D HA -0.133 5.343 4.640 1.393 0.000 0.222 232 D C 1.323 177.740 176.300 0.195 0.000 0.980 232 D CA 0.725 54.776 54.000 0.085 0.000 0.907 232 D CB -0.443 40.369 40.800 0.020 0.000 0.899 232 D HN 0.560 nan 8.370 nan 0.000 0.527 233 R N -0.106 120.458 120.500 0.106 0.000 2.507 233 R HA 0.313 5.489 4.340 1.393 0.000 0.298 233 R C -0.523 175.680 176.300 -0.161 0.000 0.999 233 R CA -0.197 55.927 56.100 0.040 0.000 1.082 233 R CB 1.408 31.693 30.300 -0.024 0.000 1.246 233 R HN 0.021 nan 8.270 nan 0.000 0.553 234 V N 0.400 120.295 119.914 -0.033 0.000 2.531 234 V HA 0.573 5.529 4.120 1.393 0.000 0.301 234 V C 0.208 176.215 176.094 -0.145 0.000 1.034 234 V CA -0.918 61.323 62.300 -0.098 0.000 0.865 234 V CB 1.820 33.586 31.823 -0.096 0.000 0.995 234 V HN 0.285 nan 8.190 nan 0.000 0.424 235 G N 2.854 111.500 108.800 -0.257 0.000 2.453 235 G HA2 0.709 5.505 3.960 1.393 0.000 0.323 235 G HA3 0.709 5.505 3.960 1.393 0.000 0.323 235 G C -1.449 173.230 174.900 -0.367 0.000 1.198 235 G CA -0.641 43.947 45.100 -0.854 0.000 0.959 235 G HN 0.560 nan 8.290 nan 0.000 0.482 236 V N 0.963 120.707 119.914 -0.282 0.000 2.577 236 V HA 0.557 5.513 4.120 1.393 0.000 0.303 236 V C -0.108 175.980 176.094 -0.008 0.000 1.042 236 V CA -0.865 61.370 62.300 -0.109 0.000 0.872 236 V CB 1.783 33.525 31.823 -0.135 0.000 0.998 236 V HN 0.792 nan 8.190 nan 0.000 0.423 237 R N 3.187 123.675 120.500 -0.020 0.000 2.445 237 R HA 0.861 6.037 4.340 1.393 0.000 0.308 237 R C -1.066 175.163 176.300 -0.119 0.000 0.961 237 R CA -0.353 55.689 56.100 -0.097 0.000 0.862 237 R CB 1.911 32.056 30.300 -0.258 0.000 1.144 237 R HN 0.709 nan 8.270 nan 0.000 0.447 238 V N 0.015 119.854 119.914 -0.126 0.000 3.181 238 V HA 0.722 5.678 4.120 1.393 0.000 0.308 238 V C -0.774 175.276 176.094 -0.074 0.000 1.214 238 V CA -0.737 61.519 62.300 -0.073 0.000 1.053 238 V CB 2.244 34.055 31.823 -0.020 0.000 1.069 238 V HN 0.831 nan 8.190 nan 0.000 0.441 239 S N -0.326 115.366 115.700 -0.013 0.000 2.440 239 S HA 0.461 5.767 4.470 1.393 0.000 0.142 239 S C -1.738 172.905 174.600 0.070 0.000 1.578 239 S CA -0.368 57.858 58.200 0.044 0.000 1.260 239 S CB 1.049 64.318 63.200 0.116 0.000 1.407 239 S HN 0.758 nan 8.310 nan 0.000 0.392 240 P HA -0.060 nan 4.420 nan 0.000 0.218 240 P C 1.182 178.523 177.300 0.067 0.000 1.148 240 P CA 1.459 64.597 63.100 0.064 0.000 0.822 240 P CB -0.005 31.733 31.700 0.063 0.000 0.784 241 A N -0.960 121.904 122.820 0.075 0.000 2.307 241 A HA 0.229 5.385 4.320 1.393 0.000 0.218 241 A C 1.162 178.794 177.584 0.081 0.000 1.228 241 A CA -0.142 51.939 52.037 0.073 0.000 0.857 241 A CB -0.676 18.367 19.000 0.073 0.000 0.897 241 A HN 0.145 nan 8.150 nan 0.000 0.495 242 I N 0.846 121.472 120.570 0.094 0.000 2.354 242 I HA 0.167 5.173 4.170 1.393 0.000 0.292 242 I C -0.203 175.975 176.117 0.101 0.000 0.989 242 I CA -0.574 60.791 61.300 0.109 0.000 1.188 242 I CB 1.799 39.883 38.000 0.141 0.000 1.342 242 I HN 0.330 nan 8.210 nan 0.000 0.457 243 D N 3.879 124.344 120.400 0.107 0.000 2.395 243 D HA -0.034 5.442 4.640 1.393 0.000 0.226 243 D C 0.735 177.064 176.300 0.049 0.000 1.146 243 D CA -0.263 53.784 54.000 0.078 0.000 0.830 243 D CB -0.090 40.769 40.800 0.098 0.000 0.958 243 D HN 0.421 nan 8.370 nan 0.000 0.501 244 H N 1.947 120.965 119.070 -0.086 0.000 3.092 244 H HA -0.071 5.314 4.556 1.381 0.000 0.332 244 H C 0.838 175.731 175.328 -0.726 0.000 1.029 244 H CA 0.408 56.248 56.048 -0.348 0.000 1.376 244 H CB 0.530 30.145 29.762 -0.246 0.000 1.329 244 H HN 0.169 nan 8.280 nan 0.000 0.598 245 L N 4.970 124.909 121.223 -2.139 0.000 3.660 245 L HA -0.301 4.875 4.340 1.393 0.000 0.440 245 L C -0.134 176.165 176.870 -0.952 0.000 1.262 245 L CA 0.778 54.479 54.840 -1.900 0.000 0.837 245 L CB -1.373 39.828 42.059 -1.429 0.000 1.689 245 L HN 0.904 nan 8.230 nan 0.000 0.890 246 D N -1.541 118.506 120.400 -0.589 0.000 2.701 246 D HA -0.192 5.284 4.640 1.393 0.000 0.235 246 D C 0.677 176.867 176.300 -0.185 0.000 1.155 246 D CA 1.449 55.333 54.000 -0.193 0.000 0.649 246 D CB -0.439 40.285 40.800 -0.127 0.000 1.050 246 D HN 0.704 nan 8.370 nan 0.000 0.425 247 A N 0.696 123.404 122.820 -0.186 0.000 2.786 247 A HA 0.578 5.734 4.320 1.393 0.000 0.346 247 A C 0.139 177.698 177.584 -0.042 0.000 1.265 247 A CA -0.538 51.426 52.037 -0.120 0.000 0.858 247 A CB 0.596 19.508 19.000 -0.147 0.000 1.118 247 A HN 0.256 nan 8.150 nan 0.000 0.482 248 M N 1.771 121.360 119.600 -0.019 0.000 2.528 248 M HA 0.450 5.766 4.480 1.393 0.000 0.321 248 M C -1.712 174.596 176.300 0.013 0.000 1.153 248 M CA -0.512 54.795 55.300 0.012 0.000 0.951 248 M CB 1.818 34.434 32.600 0.026 0.000 1.705 248 M HN 0.578 nan 8.290 nan 0.000 0.451 249 D N 0.972 121.387 120.400 0.025 0.000 2.342 249 D HA 0.276 5.752 4.640 1.393 0.000 0.243 249 D C 0.484 176.801 176.300 0.027 0.000 1.019 249 D CA -0.089 53.926 54.000 0.025 0.000 0.864 249 D CB 2.094 42.913 40.800 0.033 0.000 1.315 249 D HN 0.804 nan 8.370 nan 0.000 0.468 250 S N 2.477 118.191 115.700 0.024 0.000 2.481 250 S HA -0.103 5.203 4.470 1.393 0.000 0.231 250 S C 0.805 175.421 174.600 0.026 0.000 0.996 250 S CA 0.417 58.630 58.200 0.023 0.000 0.942 250 S CB 0.033 63.245 63.200 0.019 0.000 0.768 250 S HN 0.458 nan 8.310 nan 0.000 0.520 251 N N 1.070 119.787 118.700 0.029 0.000 2.716 251 N HA 0.377 5.953 4.740 1.393 0.000 0.245 251 N C -2.729 172.802 175.510 0.035 0.000 1.495 251 N CA -1.871 51.197 53.050 0.030 0.000 0.759 251 N CB 1.280 39.784 38.487 0.027 0.000 1.261 251 N HN -0.077 nan 8.380 nan 0.000 0.515 252 P HA -0.174 nan 4.420 nan 0.000 0.216 252 P C 1.648 178.977 177.300 0.047 0.000 1.157 252 P CA 0.707 63.834 63.100 0.045 0.000 0.880 252 P CB 0.454 32.183 31.700 0.048 0.000 0.791 253 L N -0.796 120.453 121.223 0.043 0.000 2.046 253 L HA -0.107 5.069 4.340 1.393 0.000 0.208 253 L C 2.392 179.287 176.870 0.040 0.000 1.077 253 L CA 2.061 56.927 54.840 0.043 0.000 0.747 253 L CB -1.650 40.431 42.059 0.036 0.000 0.896 253 L HN -0.091 nan 8.230 nan 0.000 0.432 254 S N -1.148 114.574 115.700 0.037 0.000 2.383 254 S HA -0.139 5.167 4.470 1.393 0.000 0.227 254 S C 1.988 176.612 174.600 0.040 0.000 1.026 254 S CA 1.296 59.517 58.200 0.035 0.000 0.981 254 S CB -0.481 62.737 63.200 0.031 0.000 0.818 254 S HN 0.458 nan 8.310 nan 0.000 0.472 255 L N 1.830 123.079 121.223 0.043 0.000 2.017 255 L HA 0.144 5.320 4.340 1.393 0.000 0.208 255 L C 2.300 179.200 176.870 0.050 0.000 1.073 255 L CA 2.384 57.253 54.840 0.047 0.000 0.745 255 L CB -1.444 40.645 42.059 0.049 0.000 0.894 255 L HN 0.334 nan 8.230 nan 0.000 0.432 256 G N -0.240 108.592 108.800 0.052 0.000 2.446 256 G HA2 -0.247 4.549 3.960 1.393 0.000 0.217 256 G HA3 -0.247 4.549 3.960 1.393 0.000 0.217 256 G C 1.619 176.553 174.900 0.056 0.000 1.168 256 G CA 1.131 46.266 45.100 0.058 0.000 0.771 256 G HN 0.445 nan 8.290 nan 0.000 0.551 257 L N 0.665 121.920 121.223 0.052 0.000 2.131 257 L HA -0.037 5.139 4.340 1.393 0.000 0.210 257 L C 3.372 180.272 176.870 0.050 0.000 1.092 257 L CA 0.860 55.731 54.840 0.051 0.000 0.759 257 L CB -0.320 41.764 42.059 0.041 0.000 0.903 257 L HN 0.322 nan 8.230 nan 0.000 0.435 258 A N -0.430 122.418 122.820 0.046 0.000 1.930 258 A HA -0.117 5.039 4.320 1.393 0.000 0.217 258 A C 2.308 179.919 177.584 0.045 0.000 1.175 258 A CA 1.512 53.575 52.037 0.044 0.000 0.627 258 A CB -0.647 18.379 19.000 0.043 0.000 0.815 258 A HN 0.187 nan 8.150 nan 0.000 0.443 259 V N -0.441 119.498 119.914 0.043 0.000 2.358 259 V HA -0.195 4.761 4.120 1.393 0.000 0.246 259 V C 2.553 178.667 176.094 0.033 0.000 1.047 259 V CA 1.803 64.122 62.300 0.032 0.000 1.035 259 V CB -0.668 31.169 31.823 0.023 0.000 0.658 259 V HN 0.358 nan 8.190 nan 0.000 0.452 260 V N 0.013 119.957 119.914 0.049 0.000 2.332 260 V HA -0.271 4.685 4.120 1.393 0.000 0.248 260 V C 2.593 178.755 176.094 0.113 0.000 1.055 260 V CA 2.248 64.599 62.300 0.084 0.000 1.038 260 V CB -0.572 31.320 31.823 0.114 0.000 0.651 260 V HN 0.631 nan 8.190 nan 0.000 0.450 261 E N 0.189 120.439 120.200 0.082 0.000 2.110 261 E HA -0.239 4.947 4.350 1.393 0.000 0.193 261 E C 2.454 179.097 176.600 0.072 0.000 0.988 261 E CA 1.091 57.535 56.400 0.073 0.000 0.804 261 E CB -0.016 29.716 29.700 0.053 0.000 0.745 261 E HN 0.436 nan 8.360 nan 0.000 0.458 262 R N 0.271 120.808 120.500 0.061 0.000 2.081 262 R HA -0.096 5.080 4.340 1.393 0.000 0.235 262 R C 2.624 178.963 176.300 0.065 0.000 1.131 262 R CA 0.755 56.887 56.100 0.054 0.000 0.960 262 R CB -0.871 29.448 30.300 0.031 0.000 0.856 262 R HN 0.315 nan 8.270 nan 0.000 0.436 263 L N 1.008 122.276 121.223 0.074 0.000 2.056 263 L HA -0.170 5.006 4.340 1.393 0.000 0.207 263 L C 2.023 178.989 176.870 0.161 0.000 1.078 263 L CA 1.123 56.026 54.840 0.105 0.000 0.749 263 L CB -0.592 41.521 42.059 0.089 0.000 0.901 263 L HN 0.146 nan 8.230 nan 0.000 0.433 264 N N 0.400 119.203 118.700 0.172 0.000 2.120 264 N HA -0.208 5.368 4.740 1.393 0.000 0.188 264 N C 1.768 177.301 175.510 0.037 0.000 1.024 264 N CA 1.215 54.328 53.050 0.106 0.000 0.852 264 N CB -0.211 38.321 38.487 0.075 0.000 1.003 264 N HN 0.316 nan 8.380 nan 0.000 0.424 265 K N 0.966 121.395 120.400 0.049 0.000 2.057 265 K HA -0.018 5.138 4.320 1.393 0.000 0.207 265 K C 2.051 178.707 176.600 0.094 0.000 1.049 265 K CA 0.830 57.139 56.287 0.037 0.000 0.931 265 K CB -0.105 32.466 32.500 0.119 0.000 0.714 265 K HN 0.082 nan 8.250 nan 0.000 0.440 266 I N 1.178 121.820 120.570 0.120 0.000 2.226 266 I HA -0.327 4.679 4.170 1.393 0.000 0.245 266 I C 2.496 178.661 176.117 0.080 0.000 1.100 266 I CA 1.388 62.760 61.300 0.121 0.000 1.374 266 I CB -0.287 37.752 38.000 0.066 0.000 1.057 266 I HN 0.333 nan 8.210 nan 0.000 0.413 267 Q N 0.579 120.409 119.800 0.050 0.000 2.030 267 Q HA -0.213 4.963 4.340 1.393 0.000 0.204 267 Q C 2.409 178.399 176.000 -0.017 0.000 0.986 267 Q CA 1.501 57.318 55.803 0.024 0.000 0.843 267 Q CB -0.297 28.457 28.738 0.026 0.000 0.904 267 Q HN 0.511 nan 8.270 nan 0.000 0.420 268 L N 0.107 121.284 121.223 -0.077 0.000 2.042 268 L HA -0.228 4.948 4.340 1.393 0.000 0.210 268 L C 2.457 179.235 176.870 -0.154 0.000 1.076 268 L CA 1.100 55.850 54.840 -0.151 0.000 0.749 268 L CB -0.693 41.217 42.059 -0.250 0.000 0.893 268 L HN 0.363 nan 8.230 nan 0.000 0.432 269 H N -1.108 117.960 119.070 -0.002 0.000 2.457 269 H HA -0.025 5.366 4.556 1.392 0.000 0.294 269 H C 2.430 177.754 175.328 -0.007 0.000 1.064 269 H CA 1.271 57.316 56.048 -0.005 0.000 1.330 269 H CB 0.153 29.912 29.762 -0.005 0.000 1.395 269 H HN 0.260 nan 8.280 nan 0.000 0.541 270 S N -1.115 114.639 115.700 0.090 0.000 2.503 270 S HA 0.144 5.450 4.470 1.393 0.000 0.217 270 S C 1.540 176.152 174.600 0.019 0.000 0.999 270 S CA 0.573 58.801 58.200 0.047 0.000 0.914 270 S CB 0.417 63.638 63.200 0.034 0.000 0.782 270 S HN 0.717 nan 8.310 nan 0.000 0.520 271 G N 1.567 110.369 108.800 0.004 0.000 2.198 271 G HA2 -0.228 4.568 3.960 1.393 0.000 0.260 271 G HA3 -0.228 4.568 3.960 1.393 0.000 0.260 271 G C 0.025 174.916 174.900 -0.014 0.000 1.025 271 G CA 0.583 45.676 45.100 -0.011 0.000 0.769 271 G HN 0.685 nan 8.290 nan 0.000 0.507 272 S N -1.362 114.332 115.700 -0.009 0.000 2.570 272 S HA 0.690 5.996 4.470 1.393 0.000 0.270 272 S C -0.603 173.998 174.600 0.001 0.000 1.149 272 S CA -0.672 57.522 58.200 -0.010 0.000 0.837 272 S CB 1.246 64.442 63.200 -0.007 0.000 1.124 272 S HN 0.395 nan 8.310 nan 0.000 0.465 273 K N 2.139 122.541 120.400 0.004 0.000 2.123 273 K HA 0.516 5.672 4.320 1.393 0.000 0.259 273 K C -0.469 176.169 176.600 0.063 0.000 0.960 273 K CA -0.675 55.629 56.287 0.028 0.000 0.872 273 K CB 1.170 33.675 32.500 0.008 0.000 1.079 273 K HN 0.535 nan 8.250 nan 0.000 0.440 274 L N 1.424 122.711 121.223 0.106 0.000 2.476 274 L HA -0.011 5.165 4.340 1.393 0.000 0.264 274 L C 1.705 178.649 176.870 0.122 0.000 1.224 274 L CA 0.085 54.981 54.840 0.093 0.000 0.821 274 L CB 0.370 42.487 42.059 0.096 0.000 1.101 274 L HN 0.855 nan 8.230 nan 0.000 0.488 275 A N 1.605 124.475 122.820 0.084 0.000 1.933 275 A HA -0.050 5.106 4.320 1.393 0.000 0.218 275 A C 0.250 177.986 177.584 0.252 0.000 1.175 275 A CA 1.859 54.004 52.037 0.179 0.000 0.628 275 A CB -0.373 18.799 19.000 0.286 0.000 0.814 275 A HN 0.788 nan 8.150 nan 0.000 0.444 276 Y N -5.583 114.818 120.300 0.169 0.000 2.927 276 Y HA 0.525 5.903 4.550 1.381 0.000 0.392 276 Y C -1.576 174.342 175.900 0.030 0.000 1.159 276 Y CA -2.071 56.118 58.100 0.148 0.000 1.220 276 Y CB 0.051 38.524 38.460 0.022 0.000 1.506 276 Y HN 0.236 nan 8.280 nan 0.000 0.481 277 L N 2.813 124.160 121.223 0.207 0.000 2.313 277 L HA 0.658 5.834 4.340 1.393 0.000 0.283 277 L C -1.418 175.485 176.870 0.056 0.000 1.013 277 L CA -0.443 54.351 54.840 -0.076 0.000 0.816 277 L CB 1.099 42.873 42.059 -0.474 0.000 1.236 277 L HN 0.852 nan 8.230 nan 0.000 0.419 278 H N 4.401 123.446 119.070 -0.041 0.000 2.539 278 H HA 0.698 6.104 4.556 1.417 0.000 0.332 278 H C -1.564 173.602 175.328 -0.270 0.000 1.031 278 H CA -0.719 55.211 56.048 -0.196 0.000 1.206 278 H CB 1.465 31.238 29.762 0.018 0.000 1.446 278 H HN 0.443 nan 8.280 nan 0.000 0.496 279 V N 5.013 124.787 119.914 -0.233 0.000 2.588 279 V HA 0.309 5.265 4.120 1.393 0.000 0.304 279 V C 0.093 176.109 176.094 -0.131 0.000 1.042 279 V CA -0.791 61.398 62.300 -0.184 0.000 0.877 279 V CB 2.030 33.819 31.823 -0.057 0.000 0.996 279 V HN 0.838 nan 8.190 nan 0.000 0.425 280 T N 5.398 119.900 114.554 -0.087 0.000 2.767 280 T HA 0.447 5.633 4.350 1.393 0.000 0.284 280 T C -0.215 174.532 174.700 0.078 0.000 0.973 280 T CA -0.403 61.701 62.100 0.008 0.000 0.996 280 T CB 0.941 69.881 68.868 0.121 0.000 0.927 280 T HN 0.849 nan 8.240 nan 0.000 0.456 281 Q N 3.229 123.091 119.800 0.102 0.000 2.257 281 Q HA 0.634 5.810 4.340 1.393 0.000 0.262 281 Q C -2.915 173.122 176.000 0.062 0.000 0.997 281 Q CA -2.433 53.428 55.803 0.098 0.000 0.873 281 Q CB 0.903 29.715 28.738 0.124 0.000 1.312 281 Q HN 0.216 nan 8.270 nan 0.000 0.450 282 P HA 0.294 nan 4.420 nan 0.000 0.275 282 P C -1.122 176.189 177.300 0.019 0.000 1.228 282 P CA -0.402 62.724 63.100 0.043 0.000 0.786 282 P CB 0.926 32.659 31.700 0.055 0.000 0.927 299 E N 0.449 120.655 120.200 0.010 0.000 2.152 299 E HA 0.087 5.273 4.350 1.393 0.000 0.192 299 E C 2.203 178.814 176.600 0.018 0.000 0.983 299 E CA 2.602 59.010 56.400 0.013 0.000 0.818 299 E CB -1.008 28.699 29.700 0.012 0.000 0.758 299 E HN 1.056 nan 8.360 nan 0.000 0.467 300 E N 1.182 121.393 120.200 0.019 0.000 2.072 300 E HA -0.159 5.028 4.350 1.393 0.000 0.190 300 E C 2.036 178.654 176.600 0.030 0.000 0.982 300 E CA 1.135 57.549 56.400 0.023 0.000 0.803 300 E CB -0.405 29.309 29.700 0.022 0.000 0.755 300 E HN 0.548 nan 8.360 nan 0.000 0.453 301 E N 0.083 120.302 120.200 0.031 0.000 2.072 301 E HA -0.037 5.149 4.350 1.393 0.000 0.191 301 E C 2.421 179.052 176.600 0.053 0.000 0.985 301 E CA 1.235 57.660 56.400 0.042 0.000 0.801 301 E CB -0.484 29.237 29.700 0.035 0.000 0.750 301 E HN 0.543 nan 8.360 nan 0.000 0.452 302 A N 1.326 124.172 122.820 0.043 0.000 1.972 302 A HA -0.172 4.984 4.320 1.393 0.000 0.219 302 A C 2.190 179.803 177.584 0.048 0.000 1.169 302 A CA 1.530 53.599 52.037 0.055 0.000 0.635 302 A CB -0.421 18.602 19.000 0.039 0.000 0.810 302 A HN 0.118 nan 8.150 nan 0.000 0.446 303 R N -0.624 119.897 120.500 0.035 0.000 2.119 303 R HA 0.073 5.249 4.340 1.393 0.000 0.222 303 R C 2.029 178.344 176.300 0.025 0.000 1.088 303 R CA 1.057 57.172 56.100 0.024 0.000 0.984 303 R CB -0.303 30.009 30.300 0.019 0.000 0.884 303 R HN 0.532 nan 8.270 nan 0.000 0.447 304 L N 0.359 121.605 121.223 0.040 0.000 2.017 304 L HA -0.190 4.986 4.340 1.393 0.000 0.208 304 L C 2.272 179.177 176.870 0.058 0.000 1.073 304 L CA 1.172 56.041 54.840 0.047 0.000 0.745 304 L CB -0.124 41.970 42.059 0.059 0.000 0.894 304 L HN 0.284 nan 8.230 nan 0.000 0.432 305 M N -0.696 118.957 119.600 0.089 0.000 2.065 305 M HA -0.251 5.065 4.480 1.393 0.000 0.259 305 M C 2.457 178.743 176.300 -0.023 0.000 1.069 305 M CA 1.670 57.053 55.300 0.138 0.000 1.110 305 M CB -1.308 31.425 32.600 0.222 0.000 1.328 305 M HN 0.195 nan 8.290 nan 0.000 0.405 306 R N 0.261 120.739 120.500 -0.037 0.000 2.105 306 R HA -0.087 5.089 4.340 1.393 0.000 0.239 306 R C 1.983 178.201 176.300 -0.137 0.000 1.135 306 R CA 2.107 58.136 56.100 -0.118 0.000 0.967 306 R CB -1.041 29.230 30.300 -0.047 0.000 0.861 306 R HN 0.372 nan 8.270 nan 0.000 0.442 307 T N 0.935 115.447 114.554 -0.069 0.000 2.746 307 T HA -0.060 5.126 4.350 1.393 0.000 0.267 307 T C 1.718 176.382 174.700 -0.061 0.000 1.039 307 T CA 1.462 63.534 62.100 -0.048 0.000 1.142 307 T CB -0.148 68.715 68.868 -0.009 0.000 0.866 307 T HN 0.149 nan 8.240 nan 0.000 0.444 308 L N 0.560 121.746 121.223 -0.062 0.000 2.046 308 L HA -0.058 5.118 4.340 1.393 0.000 0.208 308 L C 3.012 179.799 176.870 -0.139 0.000 1.077 308 L CA 1.111 55.935 54.840 -0.026 0.000 0.747 308 L CB -0.549 41.564 42.059 0.091 0.000 0.896 308 L HN 0.101 nan 8.230 nan 0.000 0.432 309 R N 0.874 121.062 120.500 -0.521 0.000 2.081 309 R HA -0.160 5.016 4.340 1.393 0.000 0.235 309 R C 1.842 177.994 176.300 -0.247 0.000 1.131 309 R CA 1.662 57.304 56.100 -0.764 0.000 0.960 309 R CB -0.538 29.012 30.300 -1.252 0.000 0.856 309 R HN 0.417 nan 8.270 nan 0.000 0.436 310 N N 0.588 119.181 118.700 -0.179 0.000 2.309 310 N HA -0.097 5.479 4.740 1.393 0.000 0.182 310 N C 1.438 176.927 175.510 -0.034 0.000 1.018 310 N CA 1.302 54.301 53.050 -0.086 0.000 0.876 310 N CB -0.165 38.281 38.487 -0.069 0.000 0.972 310 N HN 0.300 nan 8.380 nan 0.000 0.434 311 A N -0.502 122.315 122.820 -0.005 0.000 2.072 311 A HA -0.035 5.121 4.320 1.393 0.000 0.216 311 A C 0.744 178.390 177.584 0.102 0.000 1.156 311 A CA 0.052 52.113 52.037 0.040 0.000 0.701 311 A CB -0.359 18.671 19.000 0.050 0.000 0.816 311 A HN 0.374 nan 8.150 nan 0.000 0.458 312 Y N 0.997 121.289 120.300 -0.014 0.000 2.336 312 Y HA 0.349 5.740 4.550 1.401 0.000 0.335 312 Y C 0.102 176.020 175.900 0.031 0.000 1.046 312 Y CA -0.607 57.511 58.100 0.030 0.000 1.198 312 Y CB 0.595 39.111 38.460 0.092 0.000 1.182 312 Y HN 0.244 nan 8.280 nan 0.000 0.502 313 Q N 5.729 125.136 119.800 -0.654 0.000 2.678 313 Q HA 0.428 5.604 4.340 1.393 0.000 0.222 313 Q C -0.094 175.322 176.000 -0.973 0.000 1.281 313 Q CA -0.017 55.431 55.803 -0.592 0.000 0.994 313 Q CB 0.456 29.014 28.738 -0.300 0.000 1.452 313 Q HN 0.965 nan 8.270 nan 0.000 0.570 314 G N 0.073 108.354 108.800 -0.864 0.000 2.333 314 G HA2 0.011 4.807 3.960 1.393 0.000 0.288 314 G HA3 0.011 4.807 3.960 1.393 0.000 0.288 314 G C -1.007 173.950 174.900 0.096 0.000 1.286 314 G CA -0.952 43.887 45.100 -0.435 0.000 0.865 314 G HN 0.171 nan 8.290 nan 0.000 0.506 315 T N 0.722 115.497 114.554 0.369 0.000 2.884 315 T HA 0.484 5.670 4.350 1.393 0.000 0.298 315 T C -0.995 174.005 174.700 0.499 0.000 0.998 315 T CA 0.521 62.860 62.100 0.399 0.000 1.124 315 T CB 0.786 69.880 68.868 0.378 0.000 0.931 315 T HN 0.537 nan 8.240 nan 0.000 0.531 316 F N 3.930 123.965 119.950 0.142 0.000 2.449 316 F HA 0.595 5.964 4.527 1.404 0.000 0.342 316 F C -0.853 174.896 175.800 -0.084 0.000 1.127 316 F CA -1.361 56.691 58.000 0.086 0.000 0.975 316 F CB 0.748 39.806 39.000 0.097 0.000 1.146 316 F HN 0.413 nan 8.300 nan 0.000 0.444 317 I N 6.692 126.907 120.570 -0.591 0.000 2.362 317 I HA 0.274 5.280 4.170 1.393 0.000 0.289 317 I C -0.442 175.261 176.117 -0.689 0.000 0.994 317 I CA -0.832 60.086 61.300 -0.637 0.000 1.158 317 I CB 0.954 38.410 38.000 -0.906 0.000 1.315 317 I HN 0.668 nan 8.210 nan 0.000 0.451 318 C N 3.201 122.183 119.300 -0.530 0.000 2.370 318 C HA 0.864 6.160 4.460 1.393 0.000 0.354 318 C C 0.280 175.009 174.990 -0.435 0.000 1.218 318 C CA -0.449 58.319 59.018 -0.416 0.000 2.154 318 C CB 0.990 28.540 27.740 -0.317 0.000 2.391 318 C HN 0.818 nan 8.230 nan 0.000 0.540 319 S N 0.528 116.147 115.700 -0.136 0.000 2.596 319 S HA 0.853 6.159 4.470 1.393 0.000 0.270 319 S C -0.492 174.250 174.600 0.237 0.000 1.155 319 S CA 0.609 58.800 58.200 -0.014 0.000 0.827 319 S CB 1.435 64.641 63.200 0.010 0.000 1.130 319 S HN 2.862 nan 8.310 nan 0.000 0.467 320 G N 0.891 109.819 108.800 0.214 0.000 2.798 320 G HA2 0.435 5.231 3.960 1.393 0.000 0.658 320 G HA3 0.435 5.231 3.960 1.393 0.000 0.658 320 G C 0.895 175.806 174.900 0.018 0.000 1.148 320 G CA 0.335 45.502 45.100 0.111 0.000 1.200 320 G HN 2.122 nan 8.290 nan 0.000 0.519 321 G N -0.118 108.685 108.800 0.006 0.000 2.198 321 G HA2 -0.186 4.610 3.960 1.393 0.000 0.260 321 G HA3 -0.186 4.610 3.960 1.393 0.000 0.260 321 G C 0.410 175.221 174.900 -0.149 0.000 1.025 321 G CA 0.912 45.978 45.100 -0.056 0.000 0.769 321 G HN 1.541 nan 8.290 nan 0.000 0.507 322 Y N 0.720 120.977 120.300 -0.072 0.000 2.307 322 Y HA 0.572 5.955 4.550 1.388 0.000 0.324 322 Y C 1.374 177.359 175.900 0.142 0.000 1.238 322 Y CA 0.495 58.549 58.100 -0.077 0.000 1.280 322 Y CB 1.465 39.716 38.460 -0.349 0.000 1.248 322 Y HN 0.380 nan 8.280 nan 0.000 0.508 323 T N -1.620 113.138 114.554 0.340 0.000 2.773 323 T HA 0.365 5.552 4.350 1.393 0.000 0.278 323 T C 0.989 175.902 174.700 0.355 0.000 1.011 323 T CA -0.997 61.305 62.100 0.337 0.000 1.014 323 T CB 1.620 70.577 68.868 0.148 0.000 1.293 323 T HN 0.666 nan 8.240 nan 0.000 0.554 324 R N 0.349 120.946 120.500 0.161 0.000 2.080 324 R HA -0.141 5.035 4.340 1.393 0.000 0.236 324 R C 1.918 178.296 176.300 0.131 0.000 1.137 324 R CA 2.114 58.272 56.100 0.096 0.000 0.943 324 R CB -0.499 29.810 30.300 0.016 0.000 0.846 324 R HN 0.724 nan 8.270 nan 0.000 0.431 325 E N 0.686 120.949 120.200 0.104 0.000 2.077 325 E HA -0.151 5.035 4.350 1.393 0.000 0.193 325 E C 1.972 178.641 176.600 0.114 0.000 0.989 325 E CA 1.279 57.733 56.400 0.090 0.000 0.800 325 E CB -0.216 29.520 29.700 0.061 0.000 0.746 325 E HN 0.370 nan 8.360 nan 0.000 0.452 326 L N -0.214 121.092 121.223 0.139 0.000 2.141 326 L HA -0.034 5.142 4.340 1.393 0.000 0.209 326 L C 2.294 179.332 176.870 0.281 0.000 1.094 326 L CA 1.113 56.052 54.840 0.164 0.000 0.763 326 L CB -0.604 41.500 42.059 0.076 0.000 0.908 326 L HN 0.265 nan 8.230 nan 0.000 0.437 327 G N 0.227 109.209 108.800 0.303 0.000 2.408 327 G HA2 -0.171 4.625 3.960 1.393 0.000 0.217 327 G HA3 -0.171 4.625 3.960 1.393 0.000 0.217 327 G C 1.590 176.567 174.900 0.128 0.000 1.150 327 G CA 0.377 45.617 45.100 0.233 0.000 0.776 327 G HN 0.238 nan 8.290 nan 0.000 0.542 328 I N 0.518 121.163 120.570 0.125 0.000 2.179 328 I HA -0.153 4.853 4.170 1.393 0.000 0.242 328 I C 2.675 178.837 176.117 0.076 0.000 1.088 328 I CA 1.544 62.896 61.300 0.086 0.000 1.357 328 I CB -0.223 37.829 38.000 0.087 0.000 1.051 328 I HN 0.312 nan 8.210 nan 0.000 0.409 329 E N 1.514 121.768 120.200 0.090 0.000 2.085 329 E HA -0.273 4.913 4.350 1.393 0.000 0.194 329 E C 2.234 178.883 176.600 0.082 0.000 0.994 329 E CA 1.475 57.924 56.400 0.080 0.000 0.801 329 E CB -0.031 29.719 29.700 0.084 0.000 0.743 329 E HN 0.479 nan 8.360 nan 0.000 0.453 330 A N 0.652 123.537 122.820 0.107 0.000 1.865 330 A HA -0.158 4.998 4.320 1.393 0.000 0.217 330 A C 2.449 180.056 177.584 0.039 0.000 1.191 330 A CA 1.744 53.836 52.037 0.092 0.000 0.623 330 A CB -0.825 18.225 19.000 0.084 0.000 0.826 330 A HN 0.239 nan 8.150 nan 0.000 0.444 331 V N -0.210 119.712 119.914 0.013 0.000 2.358 331 V HA -0.203 4.753 4.120 1.393 0.000 0.246 331 V C 3.047 179.151 176.094 0.016 0.000 1.047 331 V CA 1.849 64.145 62.300 -0.007 0.000 1.035 331 V CB -1.238 30.569 31.823 -0.026 0.000 0.658 331 V HN 0.629 nan 8.190 nan 0.000 0.452 332 A N -0.485 122.354 122.820 0.031 0.000 1.877 332 A HA -0.266 4.890 4.320 1.393 0.000 0.216 332 A C 2.064 179.666 177.584 0.031 0.000 1.186 332 A CA 1.729 53.787 52.037 0.035 0.000 0.620 332 A CB -0.450 18.575 19.000 0.041 0.000 0.822 332 A HN 0.641 nan 8.150 nan 0.000 0.443 333 Q N -1.259 118.561 119.800 0.034 0.000 2.415 333 Q HA 0.260 5.436 4.340 1.393 0.000 0.206 333 Q C 0.997 177.010 176.000 0.022 0.000 0.946 333 Q CA 0.279 56.099 55.803 0.029 0.000 0.951 333 Q CB -0.034 28.725 28.738 0.035 0.000 1.026 333 Q HN 0.877 nan 8.270 nan 0.000 0.510 334 G N 1.542 110.355 108.800 0.020 0.000 2.179 334 G HA2 -0.268 4.528 3.960 1.393 0.000 0.257 334 G HA3 -0.268 4.528 3.960 1.393 0.000 0.257 334 G C 0.267 175.170 174.900 0.005 0.000 1.010 334 G CA 0.530 45.638 45.100 0.013 0.000 0.736 334 G HN 0.366 nan 8.290 nan 0.000 0.513 335 D N 0.098 120.510 120.400 0.020 0.000 2.317 335 D HA 0.399 5.875 4.640 1.393 0.000 0.211 335 D C 1.352 177.693 176.300 0.068 0.000 0.966 335 D CA 1.594 55.608 54.000 0.024 0.000 0.876 335 D CB 0.290 41.131 40.800 0.070 0.000 0.927 335 D HN 1.169 nan 8.370 nan 0.000 0.519 336 A N -0.046 122.819 122.820 0.075 0.000 2.605 336 A HA 0.308 5.464 4.320 1.393 0.000 0.294 336 A C -0.283 177.284 177.584 -0.030 0.000 1.062 336 A CA -0.668 51.450 52.037 0.135 0.000 0.682 336 A CB 1.073 20.137 19.000 0.107 0.000 1.278 336 A HN -0.240 nan 8.150 nan 0.000 0.410 337 D N 0.125 120.461 120.400 -0.106 0.000 2.216 337 D HA 0.171 5.647 4.640 1.393 0.000 0.208 337 D C 0.287 176.303 176.300 -0.473 0.000 0.960 337 D CA 1.301 55.071 54.000 -0.383 0.000 0.861 337 D CB 0.274 40.704 40.800 -0.617 0.000 0.985 337 D HN 0.457 nan 8.370 nan 0.000 0.493 338 L N 0.458 121.448 121.223 -0.388 0.000 2.371 338 L HA 0.481 5.657 4.340 1.393 0.000 0.262 338 L C -0.858 175.801 176.870 -0.351 0.000 1.006 338 L CA -0.957 53.668 54.840 -0.358 0.000 0.818 338 L CB 3.147 44.973 42.059 -0.389 0.000 1.354 338 L HN -0.354 nan 8.230 nan 0.000 0.415 339 V N 0.425 120.156 119.914 -0.306 0.000 2.531 339 V HA 0.462 5.418 4.120 1.393 0.000 0.301 339 V C -0.191 175.690 176.094 -0.355 0.000 1.034 339 V CA -0.598 61.443 62.300 -0.432 0.000 0.865 339 V CB 1.863 33.438 31.823 -0.414 0.000 0.995 339 V HN 0.849 nan 8.190 nan 0.000 0.424 340 S N 4.276 119.713 115.700 -0.438 0.000 2.462 340 S HA 0.765 6.071 4.470 1.393 0.000 0.294 340 S C -1.181 173.247 174.600 -0.286 0.000 1.144 340 S CA -0.582 57.476 58.200 -0.237 0.000 1.088 340 S CB 0.769 63.867 63.200 -0.170 0.000 1.009 340 S HN 0.488 nan 8.310 nan 0.000 0.484 341 Y N 1.609 121.956 120.300 0.077 0.000 2.352 341 Y HA 0.631 6.018 4.550 1.395 0.000 0.339 341 Y C 1.208 177.191 175.900 0.138 0.000 0.992 341 Y CA -0.463 57.704 58.100 0.112 0.000 1.100 341 Y CB 2.119 40.620 38.460 0.069 0.000 1.192 341 Y HN 0.894 nan 8.280 nan 0.000 0.458 342 G N 2.089 110.980 108.800 0.150 0.000 2.571 342 G HA2 0.026 4.822 3.960 1.393 0.000 0.225 342 G HA3 0.026 4.822 3.960 1.393 0.000 0.225 342 G C 1.272 176.130 174.900 -0.071 0.000 1.731 342 G CA -0.225 44.883 45.100 0.013 0.000 0.858 342 G HN 0.593 nan 8.290 nan 0.000 0.611 343 R N 0.019 120.391 120.500 -0.214 0.000 2.113 343 R HA -0.038 5.138 4.340 1.393 0.000 0.244 343 R C 2.642 178.773 176.300 -0.282 0.000 1.142 343 R CA 1.387 57.193 56.100 -0.491 0.000 0.953 343 R CB -0.662 29.214 30.300 -0.706 0.000 0.860 343 R HN 0.276 nan 8.270 nan 0.000 0.438 344 L N -0.755 120.457 121.223 -0.018 0.000 2.191 344 L HA -0.162 5.014 4.340 1.393 0.000 0.212 344 L C 2.039 178.861 176.870 -0.080 0.000 1.103 344 L CA 0.740 55.598 54.840 0.030 0.000 0.769 344 L CB -0.257 41.810 42.059 0.013 0.000 0.908 344 L HN 0.123 nan 8.230 nan 0.000 0.438 345 F N -0.023 119.849 119.950 -0.129 0.000 2.558 345 F HA -0.063 5.301 4.527 1.395 0.000 0.298 345 F C 2.153 177.801 175.800 -0.254 0.000 1.119 345 F CA 0.709 58.602 58.000 -0.179 0.000 1.451 345 F CB -0.158 38.762 39.000 -0.133 0.000 1.091 345 F HN -0.052 nan 8.300 nan 0.000 0.563 346 I N -0.807 119.710 120.570 -0.089 0.000 2.202 346 I HA -0.268 4.738 4.170 1.393 0.000 0.242 346 I C 2.278 178.059 176.117 -0.560 0.000 1.091 346 I CA 1.720 62.889 61.300 -0.219 0.000 1.368 346 I CB -0.481 37.322 38.000 -0.327 0.000 1.058 346 I HN 0.096 nan 8.210 nan 0.000 0.410 347 S N -0.684 114.628 115.700 -0.646 0.000 2.548 347 S HA 0.103 5.409 4.470 1.393 0.000 0.215 347 S C 0.377 174.741 174.600 -0.392 0.000 0.976 347 S CA -0.245 57.328 58.200 -1.045 0.000 0.908 347 S CB -0.389 62.514 63.200 -0.494 0.000 0.781 347 S HN 0.353 nan 8.310 nan 0.000 0.519 348 N N 2.598 121.136 118.700 -0.269 0.000 2.682 348 N HA 0.344 5.920 4.740 1.393 0.000 0.252 348 N C -2.294 173.082 175.510 -0.223 0.000 1.081 348 N CA -1.700 51.214 53.050 -0.227 0.000 0.844 348 N CB 2.035 40.379 38.487 -0.238 0.000 1.167 348 N HN 0.085 nan 8.380 nan 0.000 0.523 349 P HA -0.157 nan 4.420 nan 0.000 0.216 349 P C -0.143 177.079 177.300 -0.130 0.000 1.150 349 P CA 1.442 64.366 63.100 -0.293 0.000 0.837 349 P CB 0.161 31.429 31.700 -0.721 0.000 0.786 350 D N -0.575 119.711 120.400 -0.190 0.000 2.889 350 D HA 0.034 5.511 4.640 1.393 0.000 0.243 350 D C 1.424 177.642 176.300 -0.136 0.000 1.270 350 D CA -0.616 53.380 54.000 -0.006 0.000 0.838 350 D CB -0.735 40.171 40.800 0.176 0.000 1.040 350 D HN -0.022 nan 8.370 nan 0.000 0.480 351 L N 0.226 121.250 121.223 -0.331 0.000 2.079 351 L HA -0.193 4.983 4.340 1.393 0.000 0.210 351 L C 1.860 178.464 176.870 -0.443 0.000 1.081 351 L CA 1.489 55.990 54.840 -0.564 0.000 0.752 351 L CB -0.335 40.990 42.059 -1.224 0.000 0.896 351 L HN 0.083 nan 8.230 nan 0.000 0.433 352 V N -0.623 119.091 119.914 -0.333 0.000 2.255 352 V HA -0.353 4.603 4.120 1.393 0.000 0.247 352 V C 2.547 178.619 176.094 -0.036 0.000 1.051 352 V CA 2.198 64.380 62.300 -0.197 0.000 1.018 352 V CB -0.677 31.031 31.823 -0.192 0.000 0.641 352 V HN 0.601 nan 8.190 nan 0.000 0.445 353 M N 0.101 119.673 119.600 -0.046 0.000 2.159 353 M HA -0.127 5.189 4.480 1.393 0.000 0.263 353 M C 2.190 178.444 176.300 -0.077 0.000 1.063 353 M CA 1.784 57.055 55.300 -0.049 0.000 1.110 353 M CB -0.562 32.033 32.600 -0.009 0.000 1.374 353 M HN 0.154 nan 8.290 nan 0.000 0.411 354 R N -0.388 120.058 120.500 -0.090 0.000 2.075 354 R HA -0.042 5.134 4.340 1.393 0.000 0.232 354 R C 2.250 178.494 176.300 -0.093 0.000 1.126 354 R CA 1.758 57.801 56.100 -0.096 0.000 0.963 354 R CB -0.674 29.554 30.300 -0.121 0.000 0.858 354 R HN 0.432 nan 8.270 nan 0.000 0.435 355 I N 1.016 121.527 120.570 -0.099 0.000 2.226 355 I HA -0.277 4.729 4.170 1.393 0.000 0.245 355 I C 2.596 178.748 176.117 0.059 0.000 1.100 355 I CA 1.265 62.542 61.300 -0.039 0.000 1.374 355 I CB -0.218 37.727 38.000 -0.092 0.000 1.057 355 I HN 0.143 nan 8.210 nan 0.000 0.413 356 K N 1.310 121.710 120.400 -0.001 0.000 2.097 356 K HA -0.105 5.051 4.320 1.393 0.000 0.205 356 K C 1.920 178.367 176.600 -0.256 0.000 1.050 356 K CA 1.238 57.282 56.287 -0.406 0.000 0.938 356 K CB 0.056 31.991 32.500 -0.941 0.000 0.718 356 K HN 0.271 nan 8.250 nan 0.000 0.442 357 L N 0.323 121.450 121.223 -0.160 0.000 2.567 357 L HA 0.071 5.247 4.340 1.393 0.000 0.225 357 L C 0.286 177.113 176.870 -0.071 0.000 1.119 357 L CA -0.137 54.635 54.840 -0.112 0.000 0.871 357 L CB -0.246 41.760 42.059 -0.089 0.000 1.036 357 L HN 0.333 nan 8.230 nan 0.000 0.459 358 N N 0.723 119.387 118.700 -0.059 0.000 2.738 358 N HA -0.180 5.396 4.740 1.393 0.000 0.249 358 N C -0.225 175.262 175.510 -0.040 0.000 1.047 358 N CA 0.680 53.706 53.050 -0.038 0.000 0.707 358 N CB -0.606 37.867 38.487 -0.023 0.000 0.937 358 N HN 0.396 nan 8.380 nan 0.000 0.545 359 A N 0.364 123.155 122.820 -0.048 0.000 2.302 359 A HA 0.686 5.842 4.320 1.393 0.000 0.285 359 A C -1.989 175.570 177.584 -0.041 0.000 1.105 359 A CA -1.109 50.904 52.037 -0.040 0.000 0.816 359 A CB 0.403 19.379 19.000 -0.039 0.000 1.067 359 A HN 0.285 nan 8.150 nan 0.000 0.489 360 P HA 0.193 nan 4.420 nan 0.000 0.265 360 P C -0.794 176.484 177.300 -0.037 0.000 1.193 360 P CA 0.385 63.467 63.100 -0.029 0.000 0.765 360 P CB 0.278 31.967 31.700 -0.019 0.000 0.823 361 L N 3.096 124.294 121.223 -0.042 0.000 2.379 361 L HA 0.365 5.541 4.340 1.393 0.000 0.269 361 L C 0.794 177.645 176.870 -0.032 0.000 1.084 361 L CA -0.810 54.000 54.840 -0.051 0.000 0.802 361 L CB 0.655 42.678 42.059 -0.060 0.000 1.175 361 L HN 0.346 nan 8.230 nan 0.000 0.448 362 N N 1.485 120.170 118.700 -0.025 0.000 2.495 362 N HA 0.224 5.800 4.740 1.393 0.000 0.280 362 N C -0.562 174.947 175.510 -0.003 0.000 1.168 362 N CA -0.691 52.362 53.050 0.006 0.000 0.978 362 N CB 1.262 39.781 38.487 0.053 0.000 1.191 362 N HN 0.401 nan 8.380 nan 0.000 0.497 363 K N 0.498 120.892 120.400 -0.010 0.000 2.126 363 K HA 0.164 5.320 4.320 1.393 0.000 0.257 363 K C -0.868 175.747 176.600 0.026 0.000 1.007 363 K CA -0.090 56.129 56.287 -0.113 0.000 0.928 363 K CB 0.113 32.532 32.500 -0.135 0.000 1.013 363 K HN 0.550 nan 8.250 nan 0.000 0.473 364 Y N -0.867 119.506 120.300 0.122 0.000 2.446 364 Y HA 0.492 5.885 4.550 1.405 0.000 0.338 364 Y C -0.469 175.571 175.900 0.233 0.000 1.055 364 Y CA -1.659 56.568 58.100 0.211 0.000 1.101 364 Y CB 0.912 39.474 38.460 0.170 0.000 1.221 364 Y HN 0.609 nan 8.280 nan 0.000 0.460 365 N N 2.444 121.456 118.700 0.521 0.000 2.527 365 N HA 0.179 5.755 4.740 1.393 0.000 0.236 365 N C 0.861 176.321 175.510 -0.082 0.000 0.999 365 N CA -0.532 52.636 53.050 0.196 0.000 0.935 365 N CB 0.723 39.304 38.487 0.156 0.000 1.132 365 N HN 0.894 nan 8.380 nan 0.000 0.511 366 R N 3.142 123.344 120.500 -0.497 0.000 2.139 366 R HA -0.103 5.073 4.340 1.393 0.000 0.243 366 R C 0.946 176.855 176.300 -0.651 0.000 1.145 366 R CA 1.478 56.738 56.100 -1.400 0.000 0.976 366 R CB 0.169 29.971 30.300 -0.830 0.000 0.866 366 R HN 0.492 nan 8.270 nan 0.000 0.449 367 K N -0.478 119.778 120.400 -0.239 0.000 2.211 367 K HA -0.103 5.053 4.320 1.393 0.000 0.204 367 K C 1.242 177.846 176.600 0.006 0.000 1.047 367 K CA 1.764 58.012 56.287 -0.065 0.000 0.935 367 K CB 0.028 32.517 32.500 -0.018 0.000 0.728 367 K HN 0.390 nan 8.250 nan 0.000 0.452 368 T N -2.043 112.531 114.554 0.034 0.000 3.214 368 T HA 0.162 5.348 4.350 1.393 0.000 0.264 368 T C 1.010 175.855 174.700 0.241 0.000 1.012 368 T CA -0.477 61.702 62.100 0.131 0.000 0.901 368 T CB -0.094 68.855 68.868 0.136 0.000 1.070 368 T HN -0.135 nan 8.240 nan 0.000 0.561 369 F N 1.657 121.550 119.950 -0.094 0.000 2.146 369 F HA 0.162 5.529 4.527 1.400 0.000 0.298 369 F C 1.092 176.641 175.800 -0.418 0.000 1.096 369 F CA 0.101 57.885 58.000 -0.361 0.000 1.275 369 F CB -0.523 38.035 39.000 -0.737 0.000 1.008 369 F HN 0.321 nan 8.300 nan 0.000 0.480 370 Y N -0.575 119.916 120.300 0.317 0.000 2.660 370 Y HA 0.205 5.583 4.550 1.380 0.000 0.254 370 Y C 1.162 177.148 175.900 0.144 0.000 1.176 370 Y CA -0.947 57.288 58.100 0.225 0.000 1.195 370 Y CB -1.205 37.449 38.460 0.323 0.000 1.190 370 Y HN -0.174 nan 8.280 nan 0.000 0.535 371 T N -2.406 112.264 114.554 0.193 0.000 2.726 371 T HA 0.110 5.296 4.350 1.393 0.000 0.294 371 T C 0.885 175.601 174.700 0.027 0.000 1.013 371 T CA -0.344 61.822 62.100 0.110 0.000 0.996 371 T CB 0.946 69.857 68.868 0.072 0.000 1.016 371 T HN 0.016 nan 8.240 nan 0.000 0.529 372 Q N -0.476 119.317 119.800 -0.012 0.000 2.319 372 Q HA 0.242 5.418 4.340 1.393 0.000 0.209 372 Q C 0.349 176.268 176.000 -0.134 0.000 0.884 372 Q CA 0.031 55.777 55.803 -0.096 0.000 0.938 372 Q CB 0.047 28.713 28.738 -0.120 0.000 1.098 372 Q HN 0.698 nan 8.270 nan 0.000 0.517 373 D N 1.538 121.886 120.400 -0.086 0.000 2.493 373 D HA -0.059 5.417 4.640 1.393 0.000 0.240 373 D C -1.522 174.722 176.300 -0.092 0.000 1.142 373 D CA -0.873 53.088 54.000 -0.066 0.000 0.872 373 D CB 1.248 42.035 40.800 -0.022 0.000 1.173 373 D HN 0.069 nan 8.370 nan 0.000 0.467 374 P HA -0.051 nan 4.420 nan 0.000 0.237 374 P C 0.982 178.373 177.300 0.152 0.000 1.178 374 P CA 0.368 63.467 63.100 -0.002 0.000 0.766 374 P CB 0.740 32.444 31.700 0.006 0.000 0.876 375 V N -1.341 118.638 119.914 0.109 0.000 3.161 375 V HA 0.047 5.003 4.120 1.393 0.000 0.221 375 V C 1.028 177.187 176.094 0.108 0.000 1.296 375 V CA 0.164 62.542 62.300 0.130 0.000 1.306 375 V CB -0.049 31.816 31.823 0.070 0.000 1.171 375 V HN -0.270 nan 8.190 nan 0.000 0.513 376 V N 2.779 122.723 119.914 0.050 0.000 2.475 376 V HA 0.349 5.305 4.120 1.393 0.000 0.292 376 V C 1.544 177.660 176.094 0.038 0.000 1.003 376 V CA 1.541 63.848 62.300 0.011 0.000 1.120 376 V CB -0.398 31.424 31.823 -0.002 0.000 0.937 376 V HN 0.858 nan 8.190 nan 0.000 0.476 377 G N 3.677 112.451 108.800 -0.045 0.000 2.168 377 G HA2 -0.358 4.438 3.960 1.393 0.000 0.263 377 G HA3 -0.358 4.438 3.960 1.393 0.000 0.263 377 G C 0.332 175.438 174.900 0.344 0.000 0.977 377 G CA 0.960 46.081 45.100 0.035 0.000 0.659 377 G HN 0.855 nan 8.290 nan 0.000 0.533 378 Y N 0.192 120.554 120.300 0.103 0.000 2.886 378 Y HA 0.262 5.644 4.550 1.387 0.000 0.244 378 Y C 2.535 178.586 175.900 0.250 0.000 1.017 378 Y CA 2.129 60.313 58.100 0.140 0.000 1.389 378 Y CB 0.185 38.640 38.460 -0.008 0.000 1.477 378 Y HN 0.459 nan 8.280 nan 0.000 0.466 379 T N -2.362 112.290 114.554 0.162 0.000 3.084 379 T HA 0.147 5.333 4.350 1.393 0.000 0.270 379 T C 0.244 174.995 174.700 0.084 0.000 1.008 379 T CA 0.359 62.506 62.100 0.078 0.000 0.900 379 T CB -0.162 68.746 68.868 0.068 0.000 1.084 379 T HN 0.345 nan 8.240 nan 0.000 0.538 380 D N -0.085 120.341 120.400 0.043 0.000 2.388 380 D HA 0.065 5.541 4.640 1.393 0.000 0.221 380 D C -0.464 175.788 176.300 -0.081 0.000 1.133 380 D CA -0.658 53.329 54.000 -0.022 0.000 0.831 380 D CB -0.713 40.053 40.800 -0.057 0.000 0.962 380 D HN 0.399 nan 8.370 nan 0.000 0.502 381 Y N 2.268 122.566 120.300 -0.004 0.000 2.393 381 Y HA 0.268 5.655 4.550 1.394 0.000 0.338 381 Y C -1.586 174.256 175.900 -0.097 0.000 1.029 381 Y CA -2.110 55.971 58.100 -0.032 0.000 1.239 381 Y CB 0.565 39.001 38.460 -0.039 0.000 1.170 381 Y HN -0.039 nan 8.280 nan 0.000 0.515 382 P HA 0.011 nan 4.420 nan 0.000 0.269 382 P C -0.662 176.629 177.300 -0.015 0.000 1.215 382 P CA 0.124 63.266 63.100 0.070 0.000 0.780 382 P CB 0.835 32.588 31.700 0.089 0.000 0.898 383 F N -0.072 119.905 119.950 0.045 0.000 2.362 383 F HA 0.233 5.597 4.527 1.396 0.000 0.311 383 F C 1.395 177.203 175.800 0.015 0.000 1.161 383 F CA -0.665 57.350 58.000 0.025 0.000 1.085 383 F CB 0.016 39.027 39.000 0.017 0.000 1.311 383 F HN 0.103 nan 8.300 nan 0.000 0.524 384 L N 2.063 123.411 121.223 0.207 0.000 2.653 384 L HA -0.052 5.124 4.340 1.393 0.000 0.288 384 L C 1.040 177.959 176.870 0.082 0.000 1.243 384 L CA 0.207 55.108 54.840 0.101 0.000 0.906 384 L CB -0.491 41.611 42.059 0.072 0.000 1.154 384 L HN 0.853 nan 8.230 nan 0.000 0.498 385 Q N 0.000 119.830 119.800 0.051 0.000 2.315 385 Q HA 0.000 5.176 4.340 1.393 0.000 0.214 385 Q CA 0.000 55.826 55.803 0.038 0.000 1.022 385 Q CB 0.000 28.750 28.738 0.021 0.000 1.108 385 Q HN 0.000 nan 8.270 nan 0.000 0.481