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 1nsx_1_B DATA FIRST_RESID 2 DATA SEQUENCE SIKIRDFGLG SDLISLTNKA GVTISFTNLG ARIVDWQKDG KHLILGFDSA DATA SEQUENCE KEYLEKDAYP GATVGPTAGR IKDGLVKISG KDYILNQNEG PQTLHGGEES DATA SEQUENCE IHTKLWTYEV TDLGAEVQVK FSLVSNDGTN GYPGKIEMSV THSFDDDNKW DATA SEQUENCE KIHYEAISDK DTVFNPTGNV YFNLNGDASE SVENHGLRLA ASRFVPLKDQ DATA SEQUENCE TEIVRGDIVD IKNTDLDFRQ EKQLSNAFNS NMEQVQLVKG IDHPFLLDQL DATA SEQUENCE GLDKEQARLT LDDTSISVFT DQPSIVIFTA NFGDLGTLYH EKKQVHHGGI DATA SEQUENCE TFECQVSPGS EQIPELGDIS LKAGEKYQAT TIYSLHTKLE HHHHHH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.633 174.600 0.054 0.000 1.055 2 S CA 0.000 58.229 58.200 0.049 0.000 1.107 2 S CB 0.000 63.225 63.200 0.042 0.000 0.593 3 I N 1.507 122.105 120.570 0.047 0.000 2.465 3 I HA 0.709 4.875 4.170 -0.006 0.000 0.291 3 I C -0.527 175.614 176.117 0.040 0.000 1.014 3 I CA -0.501 60.827 61.300 0.047 0.000 1.093 3 I CB 2.201 40.231 38.000 0.050 0.000 1.267 3 I HN 0.623 nan 8.210 nan 0.000 0.431 4 K N 5.839 126.260 120.400 0.034 0.000 2.469 4 K HA 0.742 5.059 4.320 -0.006 0.000 0.254 4 K C -1.470 175.151 176.600 0.035 0.000 0.939 4 K CA -0.370 55.937 56.287 0.033 0.000 0.812 4 K CB 2.205 34.719 32.500 0.023 0.000 1.301 4 K HN 0.437 nan 8.250 nan 0.000 0.433 5 I N 2.868 123.469 120.570 0.051 0.000 2.686 5 I HA 0.605 4.771 4.170 -0.006 0.000 0.295 5 I C -0.644 175.519 176.117 0.076 0.000 1.114 5 I CA -1.046 60.294 61.300 0.068 0.000 1.038 5 I CB 2.333 40.399 38.000 0.110 0.000 1.238 5 I HN 0.632 nan 8.210 nan 0.000 0.420 6 R N 2.449 123.000 120.500 0.086 0.000 2.752 6 R HA 0.409 4.746 4.340 -0.006 0.000 0.271 6 R C -1.708 174.676 176.300 0.139 0.000 1.026 6 R CA -0.982 55.178 56.100 0.101 0.000 0.901 6 R CB 1.203 31.558 30.300 0.091 0.000 1.243 6 R HN 0.551 nan 8.270 nan 0.000 0.463 7 D N 0.762 121.246 120.400 0.140 0.000 2.414 7 D HA -0.019 4.617 4.640 -0.006 0.000 0.242 7 D C -0.332 176.114 176.300 0.243 0.000 1.129 7 D CA -0.205 53.896 54.000 0.168 0.000 0.885 7 D CB 0.876 41.747 40.800 0.118 0.000 1.198 7 D HN 0.493 nan 8.370 nan 0.000 0.437 8 F N 0.325 120.316 119.950 0.068 0.000 2.682 8 F HA 0.319 4.843 4.527 -0.006 0.000 0.308 8 F C 0.613 176.453 175.800 0.067 0.000 1.093 8 F CA 0.707 58.747 58.000 0.067 0.000 1.244 8 F CB 0.594 39.636 39.000 0.070 0.000 1.052 8 F HN 0.807 nan 8.300 nan 0.000 0.573 9 G N 0.375 109.209 108.800 0.057 0.000 2.592 9 G HA2 0.035 3.991 3.960 -0.006 0.000 0.685 9 G HA3 0.035 3.991 3.960 -0.006 0.000 0.685 9 G C 0.181 175.090 174.900 0.015 0.000 1.278 9 G CA -0.571 44.506 45.100 -0.037 0.000 0.822 9 G HN 0.474 nan 8.290 nan 0.000 0.652 10 L N -0.258 120.970 121.223 0.007 0.000 4.555 10 L HA -0.249 4.087 4.340 -0.006 0.000 0.431 10 L C 2.088 178.991 176.870 0.054 0.000 1.136 10 L CA 1.756 56.610 54.840 0.022 0.000 0.972 10 L CB -1.377 40.690 42.059 0.013 0.000 1.999 10 L HN 2.932 nan 8.230 nan 0.000 0.900 11 G N -1.068 107.777 108.800 0.075 0.000 2.179 11 G HA2 -0.253 3.703 3.960 -0.006 0.000 0.220 11 G HA3 -0.253 3.703 3.960 -0.006 0.000 0.220 11 G C 0.250 175.236 174.900 0.143 0.000 0.990 11 G CA 0.459 45.616 45.100 0.096 0.000 0.646 11 G HN 0.925 nan 8.290 nan 0.000 0.517 12 S N 0.078 115.879 115.700 0.168 0.000 2.652 12 S HA 0.717 5.183 4.470 -0.006 0.000 0.270 12 S C -0.564 174.196 174.600 0.268 0.000 1.243 12 S CA -0.250 58.088 58.200 0.231 0.000 0.999 12 S CB 2.307 65.666 63.200 0.264 0.000 0.973 12 S HN 0.152 nan 8.310 nan 0.000 0.544 13 D N 0.092 120.648 120.400 0.259 0.000 2.350 13 D HA 0.545 5.182 4.640 -0.006 0.000 0.238 13 D C -1.140 175.203 176.300 0.072 0.000 0.989 13 D CA -0.475 53.654 54.000 0.215 0.000 0.921 13 D CB 1.691 42.643 40.800 0.253 0.000 1.297 13 D HN 0.464 nan 8.370 nan 0.000 0.490 14 L N 1.358 122.584 121.223 0.004 0.000 2.305 14 L HA 0.499 4.836 4.340 -0.006 0.000 0.284 14 L C -1.307 175.491 176.870 -0.121 0.000 1.013 14 L CA -0.396 54.308 54.840 -0.228 0.000 0.819 14 L CB 1.035 42.935 42.059 -0.265 0.000 1.227 14 L HN 0.253 nan 8.230 nan 0.000 0.417 15 I N 4.116 124.600 120.570 -0.143 0.000 2.330 15 I HA 0.418 4.585 4.170 -0.006 0.000 0.289 15 I C -0.213 175.860 176.117 -0.074 0.000 1.001 15 I CA 0.213 61.470 61.300 -0.071 0.000 1.193 15 I CB 1.540 39.492 38.000 -0.081 0.000 1.345 15 I HN 0.532 nan 8.210 nan 0.000 0.461 16 S N 7.150 122.815 115.700 -0.058 0.000 2.449 16 S HA 0.707 5.173 4.470 -0.006 0.000 0.310 16 S C -0.393 174.191 174.600 -0.026 0.000 1.096 16 S CA -0.672 57.477 58.200 -0.085 0.000 1.095 16 S CB 0.971 64.128 63.200 -0.072 0.000 1.007 16 S HN 0.336 nan 8.310 nan 0.000 0.474 17 L N 2.528 123.732 121.223 -0.033 0.000 2.346 17 L HA 0.652 4.989 4.340 -0.006 0.000 0.274 17 L C -0.257 176.666 176.870 0.088 0.000 1.007 17 L CA -0.616 54.261 54.840 0.061 0.000 0.818 17 L CB 2.095 44.241 42.059 0.145 0.000 1.284 17 L HN 0.486 nan 8.230 nan 0.000 0.424 18 T N 1.312 115.946 114.554 0.133 0.000 2.841 18 T HA 0.330 4.676 4.350 -0.006 0.000 0.285 18 T C -0.330 174.483 174.700 0.188 0.000 0.991 18 T CA -0.836 61.358 62.100 0.158 0.000 0.966 18 T CB 1.387 70.309 68.868 0.091 0.000 0.962 18 T HN 0.667 nan 8.240 nan 0.000 0.438 19 N N 2.013 120.861 118.700 0.248 0.000 2.476 19 N HA 0.228 4.964 4.740 -0.006 0.000 0.287 19 N C 1.132 176.684 175.510 0.069 0.000 1.262 19 N CA -1.004 52.116 53.050 0.117 0.000 0.980 19 N CB 0.620 39.083 38.487 -0.041 0.000 1.163 19 N HN 0.567 nan 8.380 nan 0.000 0.592 20 K N -1.338 119.075 120.400 0.021 0.000 2.280 20 K HA -0.008 4.309 4.320 -0.006 0.000 0.202 20 K C 1.153 177.769 176.600 0.026 0.000 1.047 20 K CA 1.140 57.439 56.287 0.020 0.000 0.942 20 K CB -0.422 32.080 32.500 0.004 0.000 0.739 20 K HN 0.558 nan 8.250 nan 0.000 0.457 21 A N 0.353 123.192 122.820 0.031 0.000 2.238 21 A HA 0.239 4.555 4.320 -0.006 0.000 0.208 21 A C 1.445 179.065 177.584 0.061 0.000 1.177 21 A CA 0.626 52.687 52.037 0.039 0.000 0.804 21 A CB -0.493 18.528 19.000 0.036 0.000 0.823 21 A HN 0.617 nan 8.150 nan 0.000 0.482 22 G N -1.662 107.185 108.800 0.078 0.000 2.176 22 G HA2 -0.211 3.745 3.960 -0.006 0.000 0.253 22 G HA3 -0.211 3.745 3.960 -0.006 0.000 0.253 22 G C 0.211 175.178 174.900 0.113 0.000 0.979 22 G CA 0.154 45.301 45.100 0.078 0.000 0.641 22 G HN 0.756 nan 8.290 nan 0.000 0.530 23 V N 2.078 122.106 119.914 0.190 0.000 2.583 23 V HA 0.615 4.732 4.120 -0.006 0.000 0.287 23 V C 0.983 177.267 176.094 0.316 0.000 1.051 23 V CA 0.567 63.030 62.300 0.271 0.000 1.010 23 V CB 1.348 33.429 31.823 0.430 0.000 0.988 23 V HN 0.795 nan 8.190 nan 0.000 0.478 24 T N 3.693 118.349 114.554 0.170 0.000 2.856 24 T HA 0.806 5.152 4.350 -0.006 0.000 0.283 24 T C -0.735 173.891 174.700 -0.122 0.000 1.008 24 T CA -0.595 61.530 62.100 0.042 0.000 0.997 24 T CB 1.865 70.731 68.868 -0.004 0.000 0.992 24 T HN 0.562 nan 8.240 nan 0.000 0.454 25 I N 1.808 122.146 120.570 -0.386 0.000 2.865 25 I HA 0.688 4.854 4.170 -0.006 0.000 0.302 25 I C -1.030 174.639 176.117 -0.746 0.000 1.140 25 I CA -0.593 60.257 61.300 -0.750 0.000 1.021 25 I CB 2.235 39.342 38.000 -1.488 0.000 1.233 25 I HN 1.070 nan 8.210 nan 0.000 0.427 26 S N 4.721 119.846 115.700 -0.957 0.000 2.549 26 S HA 0.763 5.230 4.470 -0.006 0.000 0.280 26 S C -1.209 172.687 174.600 -1.174 0.000 1.109 26 S CA -0.589 57.117 58.200 -0.824 0.000 0.905 26 S CB 1.658 64.581 63.200 -0.463 0.000 1.081 26 S HN 0.443 nan 8.310 nan 0.000 0.477 27 F N 0.177 119.877 119.950 -0.418 0.000 2.620 27 F HA 0.793 5.316 4.527 -0.006 0.000 0.320 27 F C 0.467 176.018 175.800 -0.415 0.000 1.069 27 F CA -0.718 57.019 58.000 -0.438 0.000 0.953 27 F CB 2.442 41.258 39.000 -0.306 0.000 1.322 27 F HN 0.721 nan 8.300 nan 0.000 0.479 28 T N 0.119 114.531 114.554 -0.238 0.000 2.900 28 T HA 0.233 4.579 4.350 -0.006 0.000 0.295 28 T C 0.320 174.867 174.700 -0.254 0.000 1.044 28 T CA -0.801 61.153 62.100 -0.243 0.000 0.995 28 T CB 0.893 69.592 68.868 -0.281 0.000 1.072 28 T HN 0.701 nan 8.240 nan 0.000 0.473 29 N N 3.419 122.102 118.700 -0.028 0.000 2.521 29 N HA 0.005 4.742 4.740 -0.006 0.000 0.188 29 N C 0.476 175.995 175.510 0.015 0.000 1.146 29 N CA -0.088 52.995 53.050 0.056 0.000 0.893 29 N CB -0.371 38.426 38.487 0.517 0.000 0.975 29 N HN 0.432 nan 8.380 nan 0.000 0.451 30 L N 1.144 122.360 121.223 -0.013 0.000 2.385 30 L HA 0.418 4.755 4.340 -0.006 0.000 0.285 30 L C 0.962 177.768 176.870 -0.107 0.000 1.125 30 L CA 0.610 55.468 54.840 0.030 0.000 0.890 30 L CB -0.416 41.675 42.059 0.053 0.000 1.251 30 L HN 0.433 nan 8.230 nan 0.000 0.445 31 G N 3.666 112.433 108.800 -0.055 0.000 2.136 31 G HA2 -0.047 3.910 3.960 -0.006 0.000 0.242 31 G HA3 -0.047 3.910 3.960 -0.006 0.000 0.242 31 G C 0.695 175.215 174.900 -0.634 0.000 0.989 31 G CA -0.035 44.983 45.100 -0.136 0.000 0.682 31 G HN 1.974 nan 8.290 nan 0.000 0.522 32 A N -1.070 121.026 122.820 -1.208 0.000 2.261 32 A HA -0.044 4.272 4.320 -0.006 0.000 0.282 32 A C 0.733 177.829 177.584 -0.813 0.000 1.403 32 A CA 2.489 53.554 52.037 -1.620 0.000 0.753 32 A CB -1.071 16.741 19.000 -1.980 0.000 1.125 32 A HN 1.856 nan 8.150 nan 0.000 0.358 33 R N 0.588 120.700 120.500 -0.647 0.000 2.803 33 R HA 0.761 5.098 4.340 -0.006 0.000 0.276 33 R C -0.277 175.846 176.300 -0.296 0.000 0.978 33 R CA -0.894 54.992 56.100 -0.357 0.000 0.939 33 R CB 1.108 31.186 30.300 -0.370 0.000 1.179 33 R HN 0.767 nan 8.270 nan 0.000 0.472 34 I N 4.456 124.876 120.570 -0.249 0.000 2.395 34 I HA 0.079 4.245 4.170 -0.006 0.000 0.289 34 I C 0.092 175.955 176.117 -0.423 0.000 1.023 34 I CA -0.216 60.792 61.300 -0.486 0.000 1.350 34 I CB 1.512 39.071 38.000 -0.734 0.000 1.409 34 I HN 0.553 nan 8.210 nan 0.000 0.507 35 V N 5.679 125.286 119.914 -0.513 0.000 2.788 35 V HA 0.211 4.327 4.120 -0.006 0.000 0.241 35 V C 0.176 176.143 176.094 -0.211 0.000 1.083 35 V CA 0.739 62.883 62.300 -0.259 0.000 1.103 35 V CB -0.163 31.463 31.823 -0.327 0.000 0.800 35 V HN 0.797 nan 8.190 nan 0.000 0.476 36 D N -2.739 117.444 120.400 -0.362 0.000 2.622 36 D HA 0.354 4.991 4.640 -0.006 0.000 0.255 36 D C -2.402 173.735 176.300 -0.270 0.000 1.246 36 D CA -0.391 53.495 54.000 -0.191 0.000 0.795 36 D CB 2.252 43.031 40.800 -0.035 0.000 1.369 36 D HN -0.062 nan 8.370 nan 0.000 0.425 37 W N 2.899 124.023 121.300 -0.295 0.000 3.089 37 W HA 0.422 5.079 4.660 -0.006 0.000 0.333 37 W C -1.527 174.908 176.519 -0.139 0.000 1.053 37 W CA -0.388 56.765 57.345 -0.319 0.000 1.257 37 W CB 0.754 30.019 29.460 -0.325 0.000 1.281 37 W HN 0.324 nan 8.180 nan 0.000 0.427 38 Q N 3.618 123.469 119.800 0.085 0.000 2.394 38 Q HA 0.501 4.837 4.340 -0.006 0.000 0.273 38 Q C -1.034 174.915 176.000 -0.085 0.000 1.089 38 Q CA -0.962 54.804 55.803 -0.061 0.000 0.812 38 Q CB 3.754 32.433 28.738 -0.098 0.000 1.353 38 Q HN 0.315 nan 8.270 nan 0.000 0.438 39 K N 1.918 122.241 120.400 -0.128 0.000 2.426 39 K HA 0.152 4.469 4.320 -0.006 0.000 0.254 39 K C -1.216 175.336 176.600 -0.079 0.000 0.936 39 K CA -0.339 55.892 56.287 -0.094 0.000 0.801 39 K CB 0.961 33.384 32.500 -0.128 0.000 1.139 39 K HN 0.616 nan 8.250 nan 0.000 0.424 40 D N 3.195 123.565 120.400 -0.051 0.000 2.708 40 D HA -0.196 4.440 4.640 -0.006 0.000 0.236 40 D C 0.626 176.883 176.300 -0.073 0.000 1.146 40 D CA 1.725 55.696 54.000 -0.049 0.000 0.662 40 D CB -1.185 39.592 40.800 -0.037 0.000 1.059 40 D HN 1.105 nan 8.370 nan 0.000 0.428 41 G N -0.308 108.433 108.800 -0.098 0.000 2.162 41 G HA2 -0.378 3.578 3.960 -0.006 0.000 0.260 41 G HA3 -0.378 3.578 3.960 -0.006 0.000 0.260 41 G C 0.275 175.045 174.900 -0.216 0.000 0.976 41 G CA 0.797 45.812 45.100 -0.142 0.000 0.655 41 G HN 0.605 nan 8.290 nan 0.000 0.533 42 K N 0.657 120.941 120.400 -0.193 0.000 2.244 42 K HA 0.465 4.781 4.320 -0.006 0.000 0.260 42 K C -0.112 176.357 176.600 -0.218 0.000 0.951 42 K CA -0.946 55.219 56.287 -0.202 0.000 0.826 42 K CB 0.499 32.940 32.500 -0.099 0.000 1.108 42 K HN 0.229 nan 8.250 nan 0.000 0.433 43 H N 5.207 124.256 119.070 -0.034 0.000 2.848 43 H HA 0.031 4.583 4.556 -0.006 0.000 0.317 43 H C 0.930 176.257 175.328 -0.002 0.000 1.046 43 H CA 0.293 56.331 56.048 -0.017 0.000 1.470 43 H CB 0.890 30.665 29.762 0.020 0.000 1.483 43 H HN 0.562 nan 8.280 nan 0.000 0.548 44 L N 4.091 125.382 121.223 0.113 0.000 2.477 44 L HA 0.168 4.504 4.340 -0.006 0.000 0.220 44 L C 1.071 178.072 176.870 0.219 0.000 1.106 44 L CA 0.603 55.503 54.840 0.100 0.000 0.851 44 L CB 0.145 42.151 42.059 -0.088 0.000 0.994 44 L HN 0.477 nan 8.230 nan 0.000 0.462 45 I N -3.618 117.031 120.570 0.132 0.000 3.239 45 I HA 0.404 4.570 4.170 -0.006 0.000 0.314 45 I C -0.854 175.220 176.117 -0.070 0.000 1.126 45 I CA -1.073 60.218 61.300 -0.014 0.000 0.973 45 I CB 1.998 39.907 38.000 -0.153 0.000 1.252 45 I HN -0.269 nan 8.210 nan 0.000 0.463 46 L N 1.970 123.091 121.223 -0.171 0.000 2.334 46 L HA 0.869 5.205 4.340 -0.006 0.000 0.277 46 L C 0.348 177.079 176.870 -0.233 0.000 1.075 46 L CA -0.261 54.374 54.840 -0.342 0.000 0.804 46 L CB 1.159 42.814 42.059 -0.673 0.000 1.174 46 L HN 0.966 nan 8.230 nan 0.000 0.438 47 G N 1.569 110.219 108.800 -0.250 0.000 2.523 47 G HA2 0.536 4.492 3.960 -0.006 0.000 0.291 47 G HA3 0.536 4.492 3.960 -0.006 0.000 0.291 47 G C -1.570 172.998 174.900 -0.553 0.000 1.450 47 G CA -0.612 44.323 45.100 -0.275 0.000 0.790 47 G HN 0.303 nan 8.290 nan 0.000 0.496 48 F N -0.747 119.069 119.950 -0.223 0.000 2.525 48 F HA 0.451 4.974 4.527 -0.006 0.000 0.346 48 F C 0.899 176.726 175.800 0.045 0.000 1.072 48 F CA -0.907 56.863 58.000 -0.384 0.000 1.033 48 F CB 1.808 40.332 39.000 -0.794 0.000 1.324 48 F HN 0.316 nan 8.300 nan 0.000 0.491 49 D N -0.407 120.132 120.400 0.233 0.000 2.369 49 D HA 0.080 4.716 4.640 -0.006 0.000 0.211 49 D C -0.221 176.110 176.300 0.052 0.000 1.077 49 D CA 0.552 54.710 54.000 0.264 0.000 0.842 49 D CB 0.591 41.512 40.800 0.202 0.000 0.947 49 D HN 0.401 nan 8.370 nan 0.000 0.509 50 S N -1.285 114.254 115.700 -0.268 0.000 2.565 50 S HA 0.568 5.034 4.470 -0.006 0.000 0.269 50 S C 0.756 174.928 174.600 -0.714 0.000 1.153 50 S CA -0.367 57.306 58.200 -0.878 0.000 0.835 50 S CB 1.936 64.863 63.200 -0.455 0.000 1.122 50 S HN -0.101 nan 8.310 nan 0.000 0.462 51 A N 1.645 123.922 122.820 -0.905 0.000 1.908 51 A HA -0.083 4.233 4.320 -0.006 0.000 0.218 51 A C 1.981 179.543 177.584 -0.036 0.000 1.181 51 A CA 1.998 53.931 52.037 -0.172 0.000 0.627 51 A CB -0.981 17.968 19.000 -0.085 0.000 0.818 51 A HN 0.887 nan 8.150 nan 0.000 0.445 52 K N -0.411 119.897 120.400 -0.152 0.000 2.152 52 K HA -0.193 4.123 4.320 -0.006 0.000 0.206 52 K C 1.899 178.378 176.600 -0.203 0.000 1.048 52 K CA 1.631 57.835 56.287 -0.138 0.000 0.933 52 K CB -0.141 32.263 32.500 -0.161 0.000 0.721 52 K HN 0.671 nan 8.250 nan 0.000 0.447 53 E N -0.858 119.153 120.200 -0.315 0.000 2.106 53 E HA -0.182 4.164 4.350 -0.006 0.000 0.192 53 E C 1.764 177.948 176.600 -0.692 0.000 0.984 53 E CA 1.149 57.166 56.400 -0.637 0.000 0.806 53 E CB -0.052 29.123 29.700 -0.875 0.000 0.750 53 E HN 0.397 nan 8.360 nan 0.000 0.458 54 Y N 0.721 120.907 120.300 -0.189 0.000 2.181 54 Y HA -0.173 4.373 4.550 -0.006 0.000 0.288 54 Y C 2.190 178.053 175.900 -0.061 0.000 1.146 54 Y CA 0.871 58.994 58.100 0.040 0.000 1.164 54 Y CB -0.029 38.540 38.460 0.181 0.000 0.982 54 Y HN 0.016 nan 8.280 nan 0.000 0.515 55 L N -0.453 120.810 121.223 0.066 0.000 2.217 55 L HA -0.161 4.175 4.340 -0.006 0.000 0.211 55 L C 1.706 178.529 176.870 -0.079 0.000 1.107 55 L CA 1.419 56.255 54.840 -0.007 0.000 0.783 55 L CB -0.349 41.700 42.059 -0.017 0.000 0.919 55 L HN 0.346 nan 8.230 nan 0.000 0.442 56 E N -0.389 119.715 120.200 -0.161 0.000 2.307 56 E HA -0.042 4.305 4.350 -0.006 0.000 0.195 56 E C 1.753 178.212 176.600 -0.234 0.000 0.975 56 E CA 0.271 56.560 56.400 -0.185 0.000 0.878 56 E CB 0.409 29.985 29.700 -0.207 0.000 0.845 56 E HN 0.451 nan 8.360 nan 0.000 0.488 57 K N 0.145 120.328 120.400 -0.363 0.000 2.157 57 K HA 0.064 4.380 4.320 -0.006 0.000 0.207 57 K C 0.224 176.722 176.600 -0.171 0.000 1.030 57 K CA 0.570 56.630 56.287 -0.379 0.000 0.965 57 K CB 0.516 32.556 32.500 -0.766 0.000 0.877 57 K HN -0.136 nan 8.250 nan 0.000 0.460 58 D N -1.263 119.113 120.400 -0.041 0.000 2.688 58 D HA 0.239 4.875 4.640 -0.006 0.000 0.210 58 D C -0.932 175.549 176.300 0.302 0.000 1.333 58 D CA -0.314 53.775 54.000 0.148 0.000 0.920 58 D CB 1.755 42.684 40.800 0.216 0.000 1.554 58 D HN 0.106 nan 8.370 nan 0.000 0.579 59 A N 3.175 126.088 122.820 0.156 0.000 2.251 59 A HA 0.073 4.390 4.320 -0.006 0.000 0.209 59 A C 0.942 178.662 177.584 0.228 0.000 1.187 59 A CA 0.487 52.648 52.037 0.207 0.000 0.823 59 A CB -0.384 18.648 19.000 0.054 0.000 0.846 59 A HN 0.643 nan 8.150 nan 0.000 0.486 60 Y N 0.338 120.862 120.300 0.374 0.000 2.397 60 Y HA 0.065 4.611 4.550 -0.006 0.000 0.292 60 Y C -1.389 174.697 175.900 0.310 0.000 1.115 60 Y CA -0.553 57.709 58.100 0.270 0.000 1.208 60 Y CB -0.850 37.751 38.460 0.235 0.000 1.046 60 Y HN 0.165 nan 8.280 nan 0.000 0.552 61 P HA -0.018 nan 4.420 nan 0.000 0.260 61 P C 0.861 178.355 177.300 0.323 0.000 1.172 61 P CA 2.050 65.466 63.100 0.527 0.000 0.760 61 P CB 0.327 32.250 31.700 0.372 0.000 0.773 62 G N 1.952 110.888 108.800 0.226 0.000 2.220 62 G HA2 -0.244 3.712 3.960 -0.006 0.000 0.269 62 G HA3 -0.244 3.712 3.960 -0.006 0.000 0.269 62 G C 0.509 175.434 174.900 0.043 0.000 0.977 62 G CA 0.198 45.343 45.100 0.074 0.000 0.634 62 G HN 0.874 nan 8.290 nan 0.000 0.539 63 A N -0.307 122.560 122.820 0.078 0.000 2.313 63 A HA 0.704 5.021 4.320 -0.006 0.000 0.261 63 A C 0.694 178.317 177.584 0.065 0.000 1.090 63 A CA 0.943 53.004 52.037 0.041 0.000 0.807 63 A CB 0.433 19.514 19.000 0.135 0.000 1.055 63 A HN 0.684 nan 8.150 nan 0.000 0.492 64 T N 1.055 115.618 114.554 0.016 0.000 2.780 64 T HA 0.464 4.810 4.350 -0.006 0.000 0.294 64 T C 0.039 174.810 174.700 0.118 0.000 0.949 64 T CA 0.078 62.221 62.100 0.073 0.000 1.074 64 T CB 0.236 69.071 68.868 -0.054 0.000 0.910 64 T HN 1.157 nan 8.240 nan 0.000 0.501 65 V N 1.362 121.298 119.914 0.038 0.000 2.715 65 V HA 1.094 5.210 4.120 -0.006 0.000 0.310 65 V C 0.139 176.189 176.094 -0.072 0.000 1.054 65 V CA -0.272 62.013 62.300 -0.024 0.000 0.928 65 V CB 1.408 33.056 31.823 -0.291 0.000 1.007 65 V HN 1.060 nan 8.190 nan 0.000 0.437 66 G N 3.252 112.036 108.800 -0.026 0.000 2.335 66 G HA2 0.432 4.388 3.960 -0.006 0.000 0.291 66 G HA3 0.432 4.388 3.960 -0.006 0.000 0.291 66 G C -2.925 171.892 174.900 -0.138 0.000 1.261 66 G CA 0.129 45.132 45.100 -0.162 0.000 0.871 66 G HN 0.459 nan 8.290 nan 0.000 0.491 67 P HA 0.081 nan 4.420 nan 0.000 0.222 67 P C 0.824 177.814 177.300 -0.517 0.000 1.147 67 P CA 1.805 64.596 63.100 -0.516 0.000 0.790 67 P CB 0.015 31.387 31.700 -0.547 0.000 0.780 68 T N -3.022 111.387 114.554 -0.242 0.000 2.809 68 T HA 0.748 5.095 4.350 -0.006 0.000 0.284 68 T C -0.304 174.375 174.700 -0.035 0.000 0.992 68 T CA -1.081 60.948 62.100 -0.117 0.000 0.957 68 T CB 1.751 70.657 68.868 0.062 0.000 0.942 68 T HN 0.007 nan 8.240 nan 0.000 0.439 69 A N 2.698 125.477 122.820 -0.069 0.000 2.331 69 A HA 0.922 5.238 4.320 -0.006 0.000 0.283 69 A C 1.083 178.733 177.584 0.110 0.000 1.142 69 A CA 0.294 52.360 52.037 0.049 0.000 0.812 69 A CB -0.352 18.597 19.000 -0.085 0.000 1.074 69 A HN 2.287 nan 8.150 nan 0.000 0.497 70 G N 1.349 110.295 108.800 0.242 0.000 2.549 70 G HA2 -0.045 3.911 3.960 -0.006 0.000 0.404 70 G HA3 -0.045 3.911 3.960 -0.006 0.000 0.404 70 G C -0.562 174.240 174.900 -0.163 0.000 1.292 70 G CA -0.588 44.479 45.100 -0.054 0.000 0.935 70 G HN 0.955 nan 8.290 nan 0.000 0.512 71 R N -0.720 119.681 120.500 -0.165 0.000 2.312 71 R HA 0.628 4.964 4.340 -0.006 0.000 0.311 71 R C -0.195 176.061 176.300 -0.074 0.000 1.004 71 R CA -0.557 55.462 56.100 -0.136 0.000 0.902 71 R CB 1.277 31.486 30.300 -0.151 0.000 1.073 71 R HN 0.414 nan 8.270 nan 0.000 0.457 72 I N 2.909 123.450 120.570 -0.048 0.000 2.354 72 I HA 0.160 4.326 4.170 -0.006 0.000 0.286 72 I C 0.282 176.379 176.117 -0.033 0.000 1.007 72 I CA -0.672 60.611 61.300 -0.029 0.000 1.167 72 I CB 1.490 39.484 38.000 -0.009 0.000 1.320 72 I HN 0.379 nan 8.210 nan 0.000 0.458 73 K N 6.858 127.237 120.400 -0.035 0.000 2.466 73 K HA -0.102 4.214 4.320 -0.006 0.000 0.278 73 K C 0.053 176.638 176.600 -0.025 0.000 1.048 73 K CA 0.652 56.920 56.287 -0.032 0.000 1.088 73 K CB 0.254 32.736 32.500 -0.031 0.000 0.884 73 K HN 0.636 nan 8.250 nan 0.000 0.478 74 D N 2.964 123.350 120.400 -0.023 0.000 3.077 74 D HA -0.207 4.429 4.640 -0.006 0.000 0.217 74 D C 0.658 176.947 176.300 -0.018 0.000 1.162 74 D CA 1.524 55.513 54.000 -0.019 0.000 0.943 74 D CB -1.284 39.506 40.800 -0.017 0.000 1.122 74 D HN 1.038 nan 8.370 nan 0.000 0.413 75 G N -0.265 108.522 108.800 -0.021 0.000 2.168 75 G HA2 -0.304 3.652 3.960 -0.006 0.000 0.257 75 G HA3 -0.304 3.652 3.960 -0.006 0.000 0.257 75 G C 0.079 174.962 174.900 -0.030 0.000 0.997 75 G CA 0.606 45.690 45.100 -0.027 0.000 0.708 75 G HN 0.496 nan 8.290 nan 0.000 0.520 76 L N 1.062 122.274 121.223 -0.018 0.000 2.272 76 L HA 0.732 5.068 4.340 -0.006 0.000 0.289 76 L C 0.434 177.308 176.870 0.007 0.000 1.032 76 L CA -0.741 54.096 54.840 -0.005 0.000 0.810 76 L CB 1.716 43.772 42.059 -0.005 0.000 1.205 76 L HN 0.534 nan 8.230 nan 0.000 0.422 77 V N 1.488 121.421 119.914 0.032 0.000 3.001 77 V HA 0.640 4.756 4.120 -0.006 0.000 0.314 77 V C -0.655 175.502 176.094 0.105 0.000 1.099 77 V CA -1.049 61.279 62.300 0.046 0.000 0.989 77 V CB 1.934 33.768 31.823 0.019 0.000 1.040 77 V HN 0.670 nan 8.190 nan 0.000 0.434 78 K N 2.583 123.037 120.400 0.090 0.000 2.367 78 K HA 0.693 5.009 4.320 -0.006 0.000 0.263 78 K C -1.359 175.312 176.600 0.119 0.000 1.000 78 K CA -0.421 55.935 56.287 0.116 0.000 0.891 78 K CB 1.470 34.010 32.500 0.067 0.000 1.117 78 K HN 0.731 nan 8.250 nan 0.000 0.443 79 I N 2.757 123.448 120.570 0.201 0.000 2.420 79 I HA 0.097 4.263 4.170 -0.006 0.000 0.282 79 I C -0.231 175.982 176.117 0.160 0.000 1.019 79 I CA -0.605 60.769 61.300 0.123 0.000 1.130 79 I CB 1.762 39.729 38.000 -0.054 0.000 1.262 79 I HN 0.626 nan 8.210 nan 0.000 0.454 80 S N 4.502 120.256 115.700 0.091 0.000 3.608 80 S HA -0.197 4.269 4.470 -0.006 0.000 0.382 80 S C 1.258 175.907 174.600 0.082 0.000 0.945 80 S CA 0.712 58.958 58.200 0.077 0.000 1.256 80 S CB -1.241 61.997 63.200 0.064 0.000 0.913 80 S HN 1.351 nan 8.310 nan 0.000 0.518 81 G N -0.171 108.671 108.800 0.070 0.000 2.189 81 G HA2 -0.353 3.603 3.960 -0.006 0.000 0.267 81 G HA3 -0.353 3.603 3.960 -0.006 0.000 0.267 81 G C -0.067 174.862 174.900 0.049 0.000 0.975 81 G CA 1.062 46.192 45.100 0.050 0.000 0.644 81 G HN 0.761 nan 8.290 nan 0.000 0.537 82 K N 0.541 121.000 120.400 0.098 0.000 2.164 82 K HA 0.482 4.799 4.320 -0.006 0.000 0.258 82 K C -1.032 175.594 176.600 0.043 0.000 0.951 82 K CA -0.850 55.454 56.287 0.028 0.000 0.844 82 K CB 0.821 33.326 32.500 0.009 0.000 1.099 82 K HN 0.042 nan 8.250 nan 0.000 0.435 83 D N 1.752 122.088 120.400 -0.107 0.000 2.256 83 D HA 0.208 4.845 4.640 -0.006 0.000 0.250 83 D C -1.078 175.074 176.300 -0.247 0.000 1.093 83 D CA 0.352 54.312 54.000 -0.068 0.000 0.882 83 D CB 0.525 41.279 40.800 -0.076 0.000 1.185 83 D HN 0.254 nan 8.370 nan 0.000 0.437 84 Y N 0.694 120.967 120.300 -0.045 0.000 2.477 84 Y HA 0.470 5.020 4.550 -0.001 0.000 0.347 84 Y C -0.055 175.796 175.900 -0.083 0.000 0.981 84 Y CA -0.893 57.169 58.100 -0.063 0.000 1.033 84 Y CB 1.435 39.845 38.460 -0.084 0.000 1.245 84 Y HN 0.162 nan 8.280 nan 0.000 0.455 85 I N 4.629 125.234 120.570 0.057 0.000 2.354 85 I HA 0.377 4.543 4.170 -0.006 0.000 0.292 85 I C -0.634 175.463 176.117 -0.033 0.000 0.989 85 I CA -0.384 60.915 61.300 -0.000 0.000 1.188 85 I CB 0.870 38.860 38.000 -0.017 0.000 1.342 85 I HN 0.347 nan 8.210 nan 0.000 0.457 86 L N 4.799 125.966 121.223 -0.093 0.000 2.400 86 L HA 0.402 4.739 4.340 -0.006 0.000 0.264 86 L C 0.743 177.576 176.870 -0.063 0.000 1.061 86 L CA -0.881 53.858 54.840 -0.169 0.000 0.799 86 L CB 0.554 42.413 42.059 -0.334 0.000 1.240 86 L HN 0.604 nan 8.230 nan 0.000 0.461 87 N N 1.319 120.006 118.700 -0.021 0.000 2.412 87 N HA -0.049 4.687 4.740 -0.006 0.000 0.258 87 N C -1.029 174.503 175.510 0.037 0.000 1.236 87 N CA 0.220 53.291 53.050 0.035 0.000 0.882 87 N CB 0.563 39.102 38.487 0.087 0.000 1.066 87 N HN 0.530 nan 8.380 nan 0.000 0.465 88 Q N 2.240 122.057 119.800 0.028 0.000 2.340 88 Q HA 0.177 4.514 4.340 -0.006 0.000 0.259 88 Q C 0.144 176.166 176.000 0.037 0.000 0.964 88 Q CA -0.669 55.148 55.803 0.024 0.000 0.900 88 Q CB 0.932 29.676 28.738 0.010 0.000 1.228 88 Q HN 0.652 nan 8.270 nan 0.000 0.449 89 N N 1.532 120.259 118.700 0.045 0.000 2.171 89 N HA -0.016 4.720 4.740 -0.006 0.000 0.212 89 N C -0.433 175.105 175.510 0.046 0.000 1.184 89 N CA -0.053 53.032 53.050 0.058 0.000 0.888 89 N CB 0.872 39.417 38.487 0.097 0.000 1.038 89 N HN 0.524 nan 8.380 nan 0.000 0.517 90 E N 0.844 121.056 120.200 0.020 0.000 2.731 90 E HA 0.410 4.757 4.350 -0.006 0.000 0.248 90 E C 0.214 176.813 176.600 -0.002 0.000 1.084 90 E CA -0.167 56.238 56.400 0.007 0.000 0.776 90 E CB 0.160 29.848 29.700 -0.021 0.000 1.404 90 E HN 0.288 nan 8.360 nan 0.000 0.395 91 G N 4.873 113.676 108.800 0.006 0.000 2.574 91 G HA2 -0.291 3.665 3.960 -0.006 0.000 0.286 91 G HA3 -0.291 3.665 3.960 -0.006 0.000 0.286 91 G C -1.602 173.298 174.900 -0.001 0.000 1.212 91 G CA 0.102 45.203 45.100 0.002 0.000 0.979 91 G HN 0.531 nan 8.290 nan 0.000 0.557 92 P HA 0.185 nan 4.420 nan 0.000 0.249 92 P C 0.474 177.766 177.300 -0.013 0.000 1.229 92 P CA 0.664 63.759 63.100 -0.008 0.000 0.788 92 P CB 0.348 32.042 31.700 -0.011 0.000 1.072 93 Q N -0.070 119.719 119.800 -0.017 0.000 2.227 93 Q HA 0.375 4.712 4.340 -0.006 0.000 0.245 93 Q C -0.142 175.849 176.000 -0.015 0.000 0.926 93 Q CA 0.268 56.055 55.803 -0.026 0.000 0.895 93 Q CB 0.647 29.357 28.738 -0.047 0.000 1.230 93 Q HN -0.165 nan 8.270 nan 0.000 0.450 94 T N 2.556 117.101 114.554 -0.014 0.000 2.738 94 T HA 0.471 4.817 4.350 -0.006 0.000 0.298 94 T C -1.017 173.675 174.700 -0.013 0.000 0.962 94 T CA -0.463 61.644 62.100 0.012 0.000 0.972 94 T CB 0.019 68.901 68.868 0.023 0.000 0.928 94 T HN 0.331 nan 8.240 nan 0.000 0.474 95 L N 5.125 126.332 121.223 -0.027 0.000 2.313 95 L HA 0.491 4.828 4.340 -0.006 0.000 0.283 95 L C -0.024 176.816 176.870 -0.051 0.000 1.013 95 L CA -0.088 54.656 54.840 -0.160 0.000 0.816 95 L CB 0.278 42.198 42.059 -0.232 0.000 1.236 95 L HN 0.668 nan 8.230 nan 0.000 0.419 96 H N 4.307 123.354 119.070 -0.039 0.000 2.604 96 H HA -0.159 4.394 4.556 -0.006 0.000 0.321 96 H C 1.271 176.642 175.328 0.071 0.000 1.132 96 H CA 0.927 56.955 56.048 -0.035 0.000 1.129 96 H CB -1.366 28.323 29.762 -0.120 0.000 1.526 96 H HN 1.143 nan 8.280 nan 0.000 0.415 97 G N -1.867 107.062 108.800 0.217 0.000 2.184 97 G HA2 0.078 4.034 3.960 -0.006 0.000 0.264 97 G HA3 0.078 4.034 3.960 -0.006 0.000 0.264 97 G C 1.020 176.103 174.900 0.303 0.000 0.975 97 G CA 1.065 46.310 45.100 0.242 0.000 0.642 97 G HN 1.854 nan 8.290 nan 0.000 0.536 98 G N -0.771 108.179 108.800 0.249 0.000 2.655 98 G HA2 0.378 4.334 3.960 -0.006 0.000 0.680 98 G HA3 0.378 4.334 3.960 -0.006 0.000 0.680 98 G C -0.107 174.927 174.900 0.224 0.000 1.302 98 G CA 0.517 45.745 45.100 0.214 0.000 0.872 98 G HN 1.941 nan 8.290 nan 0.000 0.540 99 E N 0.366 120.669 120.200 0.171 0.000 2.404 99 E HA 0.440 4.786 4.350 -0.006 0.000 0.261 99 E C 0.040 176.728 176.600 0.146 0.000 1.074 99 E CA 0.300 56.796 56.400 0.160 0.000 0.917 99 E CB 0.485 30.248 29.700 0.104 0.000 0.965 99 E HN 0.607 nan 8.360 nan 0.000 0.433 100 E N -0.146 120.120 120.200 0.111 0.000 2.238 100 E HA -0.219 4.128 4.350 -0.006 0.000 0.219 100 E C -0.448 176.173 176.600 0.035 0.000 1.275 100 E CA 0.939 57.351 56.400 0.021 0.000 0.714 100 E CB -1.576 28.137 29.700 0.020 0.000 1.154 100 E HN 0.547 nan 8.360 nan 0.000 0.363 101 S N -0.522 115.252 115.700 0.124 0.000 2.598 101 S HA 0.402 4.868 4.470 -0.006 0.000 0.267 101 S C 1.940 176.611 174.600 0.118 0.000 1.189 101 S CA 0.001 58.314 58.200 0.189 0.000 1.010 101 S CB 0.589 63.994 63.200 0.341 0.000 1.084 101 S HN 0.416 nan 8.310 nan 0.000 0.541 102 I N 0.814 121.520 120.570 0.226 0.000 2.530 102 I HA -0.139 4.027 4.170 -0.006 0.000 0.257 102 I C 2.005 178.361 176.117 0.397 0.000 1.179 102 I CA 1.787 63.245 61.300 0.263 0.000 1.440 102 I CB -0.839 37.349 38.000 0.313 0.000 1.087 102 I HN 0.735 nan 8.210 nan 0.000 0.440 103 H N 1.412 120.617 119.070 0.226 0.000 2.546 103 H HA -0.005 4.547 4.556 -0.006 0.000 0.277 103 H C 1.726 177.119 175.328 0.108 0.000 1.004 103 H CA 1.433 57.576 56.048 0.158 0.000 1.231 103 H CB -0.869 28.967 29.762 0.124 0.000 1.382 103 H HN 0.566 nan 8.280 nan 0.000 0.580 104 T N -2.135 112.165 114.554 -0.424 0.000 3.054 104 T HA 0.201 4.547 4.350 -0.006 0.000 0.255 104 T C 0.533 175.197 174.700 -0.061 0.000 1.035 104 T CA -0.663 61.254 62.100 -0.304 0.000 0.941 104 T CB 0.555 69.180 68.868 -0.405 0.000 1.026 104 T HN -0.017 nan 8.240 nan 0.000 0.533 105 K N 1.337 121.775 120.400 0.062 0.000 2.095 105 K HA 0.520 4.837 4.320 -0.006 0.000 0.252 105 K C -0.361 176.390 176.600 0.251 0.000 0.977 105 K CA -0.841 55.503 56.287 0.094 0.000 0.900 105 K CB 1.623 34.121 32.500 -0.005 0.000 1.060 105 K HN 0.240 nan 8.250 nan 0.000 0.449 106 L N 2.185 123.523 121.223 0.192 0.000 2.278 106 L HA 0.210 4.546 4.340 -0.006 0.000 0.287 106 L C -0.454 176.632 176.870 0.361 0.000 1.072 106 L CA -0.652 54.356 54.840 0.280 0.000 0.819 106 L CB 0.194 42.368 42.059 0.191 0.000 1.176 106 L HN 0.323 nan 8.230 nan 0.000 0.435 107 W N 2.031 123.422 121.300 0.151 0.000 2.375 107 W HA 0.408 5.065 4.660 -0.005 0.000 0.336 107 W C 0.753 177.452 176.519 0.299 0.000 1.160 107 W CA -0.932 56.539 57.345 0.209 0.000 1.266 107 W CB 0.808 30.428 29.460 0.266 0.000 1.195 107 W HN 0.418 nan 8.180 nan 0.000 0.599 108 T N -0.135 114.670 114.554 0.418 0.000 2.849 108 T HA 0.642 4.988 4.350 -0.006 0.000 0.284 108 T C -0.906 174.023 174.700 0.382 0.000 1.004 108 T CA -0.235 62.033 62.100 0.280 0.000 1.021 108 T CB 0.982 69.912 68.868 0.104 0.000 1.013 108 T HN 0.443 nan 8.240 nan 0.000 0.527 109 Y N -2.401 117.955 120.300 0.092 0.000 2.656 109 Y HA 0.788 5.335 4.550 -0.006 0.000 0.334 109 Y C -1.238 174.597 175.900 -0.108 0.000 1.179 109 Y CA -1.308 56.739 58.100 -0.088 0.000 1.050 109 Y CB 1.344 39.567 38.460 -0.395 0.000 1.308 109 Y HN 0.753 nan 8.280 nan 0.000 0.456 110 E N 1.276 121.473 120.200 -0.006 0.000 2.331 110 E HA 0.593 4.939 4.350 -0.006 0.000 0.275 110 E C -1.768 174.839 176.600 0.012 0.000 0.895 110 E CA -1.193 55.183 56.400 -0.039 0.000 0.753 110 E CB 3.342 33.012 29.700 -0.050 0.000 1.216 110 E HN 0.542 nan 8.360 nan 0.000 0.434 111 V N 2.140 122.076 119.914 0.037 0.000 2.394 111 V HA 0.362 4.478 4.120 -0.006 0.000 0.282 111 V C -0.198 175.898 176.094 0.004 0.000 1.031 111 V CA -0.363 61.948 62.300 0.019 0.000 0.881 111 V CB 1.709 33.569 31.823 0.061 0.000 0.982 111 V HN 0.669 nan 8.190 nan 0.000 0.451 112 T N 3.394 117.944 114.554 -0.006 0.000 2.791 112 T HA 0.261 4.607 4.350 -0.006 0.000 0.288 112 T C -0.637 174.068 174.700 0.008 0.000 0.999 112 T CA -0.318 61.782 62.100 -0.001 0.000 0.952 112 T CB 0.999 69.863 68.868 -0.006 0.000 0.938 112 T HN 0.740 nan 8.240 nan 0.000 0.444 113 D N 3.441 123.848 120.400 0.012 0.000 2.347 113 D HA 0.215 4.851 4.640 -0.006 0.000 0.235 113 D C 0.420 176.727 176.300 0.011 0.000 1.149 113 D CA -0.516 53.494 54.000 0.017 0.000 0.850 113 D CB 0.665 41.477 40.800 0.020 0.000 1.061 113 D HN 0.431 nan 8.370 nan 0.000 0.487 114 L N 3.418 124.647 121.223 0.010 0.000 2.791 114 L HA 0.320 4.657 4.340 -0.006 0.000 0.239 114 L C 1.738 178.609 176.870 0.002 0.000 1.203 114 L CA -0.039 54.802 54.840 0.003 0.000 1.002 114 L CB -0.199 41.859 42.059 -0.002 0.000 1.295 114 L HN 0.725 nan 8.230 nan 0.000 0.504 115 G N 1.239 110.043 108.800 0.007 0.000 4.886 115 G HA2 -0.447 3.509 3.960 -0.006 0.000 0.305 115 G HA3 -0.447 3.509 3.960 -0.006 0.000 0.305 115 G C 1.006 175.906 174.900 0.000 0.000 1.483 115 G CA 0.486 45.589 45.100 0.004 0.000 1.029 115 G HN 0.362 nan 8.290 nan 0.000 0.746 116 A N 1.048 123.862 122.820 -0.010 0.000 2.167 116 A HA 0.529 4.845 4.320 -0.006 0.000 0.214 116 A C 0.937 178.501 177.584 -0.033 0.000 1.151 116 A CA 2.129 54.151 52.037 -0.024 0.000 0.735 116 A CB -0.090 18.892 19.000 -0.030 0.000 0.802 116 A HN 0.813 nan 8.150 nan 0.000 0.467 117 E N -0.838 119.355 120.200 -0.012 0.000 2.314 117 E HA 0.553 4.900 4.350 -0.006 0.000 0.272 117 E C -1.964 174.653 176.600 0.029 0.000 0.884 117 E CA -0.528 55.873 56.400 0.002 0.000 0.753 117 E CB 2.312 32.009 29.700 -0.004 0.000 1.213 117 E HN -0.048 nan 8.360 nan 0.000 0.432 118 V N 3.783 123.736 119.914 0.065 0.000 2.531 118 V HA 0.333 4.450 4.120 -0.006 0.000 0.301 118 V C -0.735 175.399 176.094 0.067 0.000 1.034 118 V CA -0.708 61.633 62.300 0.067 0.000 0.865 118 V CB 1.756 33.636 31.823 0.094 0.000 0.995 118 V HN 0.687 nan 8.190 nan 0.000 0.424 119 Q N 3.025 122.839 119.800 0.023 0.000 2.309 119 Q HA 0.751 5.087 4.340 -0.006 0.000 0.264 119 Q C -1.337 174.621 176.000 -0.069 0.000 1.008 119 Q CA -0.816 54.982 55.803 -0.009 0.000 0.853 119 Q CB 2.996 31.726 28.738 -0.014 0.000 1.314 119 Q HN 0.545 nan 8.270 nan 0.000 0.448 120 V N 2.306 122.128 119.914 -0.154 0.000 2.380 120 V HA 0.297 4.413 4.120 -0.006 0.000 0.286 120 V C -0.523 175.319 176.094 -0.420 0.000 1.015 120 V CA -0.731 61.367 62.300 -0.336 0.000 0.834 120 V CB 1.271 32.798 31.823 -0.492 0.000 1.009 120 V HN 0.605 nan 8.190 nan 0.000 0.428 121 K N 4.816 125.026 120.400 -0.316 0.000 2.253 121 K HA 0.575 4.891 4.320 -0.006 0.000 0.277 121 K C -1.309 175.177 176.600 -0.189 0.000 1.053 121 K CA -0.397 55.786 56.287 -0.173 0.000 0.892 121 K CB 0.626 33.099 32.500 -0.044 0.000 1.102 121 K HN 0.456 nan 8.250 nan 0.000 0.469 122 F N 1.594 121.610 119.950 0.111 0.000 2.421 122 F HA 0.328 4.851 4.527 -0.006 0.000 0.337 122 F C 0.325 176.409 175.800 0.472 0.000 1.105 122 F CA -0.393 57.770 58.000 0.270 0.000 1.049 122 F CB 2.042 41.068 39.000 0.043 0.000 1.139 122 F HN 0.346 nan 8.300 nan 0.000 0.479 123 S N 3.380 119.508 115.700 0.713 0.000 2.548 123 S HA 0.845 5.311 4.470 -0.006 0.000 0.286 123 S C -1.560 173.134 174.600 0.157 0.000 1.098 123 S CA -0.644 57.823 58.200 0.445 0.000 0.930 123 S CB 2.232 65.555 63.200 0.207 0.000 1.070 123 S HN 0.509 nan 8.310 nan 0.000 0.480 124 L N 1.792 122.899 121.223 -0.195 0.000 2.653 124 L HA 0.675 5.011 4.340 -0.006 0.000 0.257 124 L C -1.914 174.761 176.870 -0.326 0.000 0.969 124 L CA -0.444 54.093 54.840 -0.505 0.000 0.869 124 L CB 1.799 43.012 42.059 -1.410 0.000 1.439 124 L HN 0.489 nan 8.230 nan 0.000 0.414 125 V N 2.305 122.067 119.914 -0.252 0.000 2.417 125 V HA 0.559 4.675 4.120 -0.006 0.000 0.291 125 V C -0.079 175.917 176.094 -0.163 0.000 1.024 125 V CA -0.445 61.756 62.300 -0.164 0.000 0.861 125 V CB 1.613 33.373 31.823 -0.106 0.000 0.985 125 V HN 0.769 nan 8.190 nan 0.000 0.436 126 S N 4.963 120.584 115.700 -0.132 0.000 2.411 126 S HA 0.356 4.823 4.470 -0.006 0.000 0.294 126 S C 0.167 174.735 174.600 -0.054 0.000 1.115 126 S CA -0.744 57.401 58.200 -0.093 0.000 1.071 126 S CB -0.226 62.928 63.200 -0.076 0.000 0.967 126 S HN 0.807 nan 8.310 nan 0.000 0.488 127 N N 3.462 122.141 118.700 -0.036 0.000 2.381 127 N HA 0.096 4.832 4.740 -0.006 0.000 0.241 127 N C -0.374 175.142 175.510 0.009 0.000 1.279 127 N CA -0.156 52.884 53.050 -0.016 0.000 0.896 127 N CB 0.263 38.744 38.487 -0.010 0.000 1.118 127 N HN 0.680 nan 8.380 nan 0.000 0.438 128 D N -0.482 119.924 120.400 0.009 0.000 2.488 128 D HA 0.252 4.888 4.640 -0.006 0.000 0.238 128 D C 1.225 177.552 176.300 0.044 0.000 1.138 128 D CA 1.482 55.497 54.000 0.026 0.000 0.873 128 D CB 0.122 40.933 40.800 0.018 0.000 1.183 128 D HN 0.674 nan 8.370 nan 0.000 0.458 129 G N 2.472 111.312 108.800 0.067 0.000 2.225 129 G HA2 -0.287 3.670 3.960 -0.006 0.000 0.254 129 G HA3 -0.287 3.670 3.960 -0.006 0.000 0.254 129 G C 0.603 175.561 174.900 0.098 0.000 0.988 129 G CA 0.393 45.540 45.100 0.078 0.000 0.625 129 G HN 0.728 nan 8.290 nan 0.000 0.527 130 T N 1.935 116.553 114.554 0.107 0.000 2.778 130 T HA 0.299 4.645 4.350 -0.006 0.000 0.282 130 T C 1.075 175.905 174.700 0.217 0.000 0.983 130 T CA 1.016 63.189 62.100 0.122 0.000 1.193 130 T CB 0.147 69.066 68.868 0.085 0.000 0.938 130 T HN 0.625 nan 8.240 nan 0.000 0.523 131 N N 1.933 120.733 118.700 0.167 0.000 2.713 131 N HA -0.241 4.495 4.740 -0.006 0.000 0.251 131 N C 1.139 176.704 175.510 0.092 0.000 1.117 131 N CA 1.899 55.062 53.050 0.189 0.000 0.770 131 N CB -1.391 37.276 38.487 0.299 0.000 1.137 131 N HN 1.172 nan 8.380 nan 0.000 0.566 132 G N -2.752 106.084 108.800 0.059 0.000 2.195 132 G HA2 -0.350 3.606 3.960 -0.006 0.000 0.246 132 G HA3 -0.350 3.606 3.960 -0.006 0.000 0.246 132 G C -0.131 174.706 174.900 -0.104 0.000 0.984 132 G CA 0.235 45.316 45.100 -0.032 0.000 0.633 132 G HN 0.423 nan 8.290 nan 0.000 0.525 133 Y N 1.628 121.936 120.300 0.013 0.000 2.359 133 Y HA 0.479 5.027 4.550 -0.005 0.000 0.334 133 Y C -1.773 174.088 175.900 -0.064 0.000 1.058 133 Y CA -2.086 55.989 58.100 -0.042 0.000 1.244 133 Y CB 0.951 39.406 38.460 -0.008 0.000 1.187 133 Y HN -0.014 nan 8.280 nan 0.000 0.510 134 P HA 0.237 nan 4.420 nan 0.000 0.271 134 P C 0.148 177.451 177.300 0.005 0.000 1.216 134 P CA 0.218 63.294 63.100 -0.039 0.000 0.776 134 P CB 1.175 32.775 31.700 -0.167 0.000 0.881 135 G N 1.510 110.312 108.800 0.003 0.000 2.694 135 G HA2 0.422 4.379 3.960 -0.006 0.000 0.246 135 G HA3 0.422 4.379 3.960 -0.006 0.000 0.246 135 G C -1.183 173.707 174.900 -0.016 0.000 1.205 135 G CA -0.786 44.306 45.100 -0.013 0.000 0.891 135 G HN 0.539 nan 8.290 nan 0.000 0.515 136 K N -0.612 119.774 120.400 -0.023 0.000 2.180 136 K HA 0.612 4.929 4.320 -0.006 0.000 0.251 136 K C -0.668 175.892 176.600 -0.065 0.000 1.014 136 K CA -0.236 56.029 56.287 -0.036 0.000 0.913 136 K CB 1.273 33.751 32.500 -0.036 0.000 1.008 136 K HN 0.310 nan 8.250 nan 0.000 0.490 137 I N 1.602 122.119 120.570 -0.088 0.000 2.418 137 I HA 0.154 4.320 4.170 -0.006 0.000 0.287 137 I C -0.574 175.458 176.117 -0.141 0.000 1.008 137 I CA -0.758 60.453 61.300 -0.148 0.000 1.104 137 I CB 1.828 39.712 38.000 -0.193 0.000 1.264 137 I HN 0.638 nan 8.210 nan 0.000 0.438 138 E N 7.674 127.793 120.200 -0.135 0.000 2.089 138 E HA 0.472 4.818 4.350 -0.006 0.000 0.284 138 E C -0.843 175.705 176.600 -0.088 0.000 1.023 138 E CA -0.314 56.030 56.400 -0.094 0.000 0.819 138 E CB 1.330 30.995 29.700 -0.057 0.000 1.076 138 E HN 0.481 nan 8.360 nan 0.000 0.396 139 M N 1.694 121.268 119.600 -0.043 0.000 2.578 139 M HA 0.387 4.863 4.480 -0.006 0.000 0.321 139 M C -0.248 176.183 176.300 0.219 0.000 1.182 139 M CA -0.762 54.588 55.300 0.083 0.000 0.965 139 M CB 2.147 34.867 32.600 0.200 0.000 1.694 139 M HN 0.406 nan 8.290 nan 0.000 0.461 140 S N 0.893 116.770 115.700 0.296 0.000 2.540 140 S HA 0.808 5.274 4.470 -0.006 0.000 0.275 140 S C -1.359 173.395 174.600 0.256 0.000 1.123 140 S CA -0.789 57.606 58.200 0.326 0.000 0.907 140 S CB 1.808 65.126 63.200 0.195 0.000 1.081 140 S HN 0.470 nan 8.310 nan 0.000 0.476 141 V N 2.733 122.765 119.914 0.196 0.000 2.443 141 V HA 0.547 4.663 4.120 -0.006 0.000 0.293 141 V C -0.372 175.639 176.094 -0.138 0.000 1.021 141 V CA -0.421 61.797 62.300 -0.137 0.000 0.848 141 V CB 1.792 33.398 31.823 -0.360 0.000 0.998 141 V HN 1.042 nan 8.190 nan 0.000 0.424 142 T N 4.620 119.040 114.554 -0.223 0.000 2.749 142 T HA 0.477 4.824 4.350 -0.006 0.000 0.287 142 T C -0.470 174.062 174.700 -0.280 0.000 0.970 142 T CA -0.354 61.656 62.100 -0.150 0.000 0.980 142 T CB 0.307 69.161 68.868 -0.023 0.000 0.924 142 T HN 0.556 nan 8.240 nan 0.000 0.456 143 H N 2.052 121.039 119.070 -0.137 0.000 2.459 143 H HA 0.576 5.128 4.556 -0.006 0.000 0.332 143 H C 0.114 175.370 175.328 -0.120 0.000 1.094 143 H CA -0.382 55.566 56.048 -0.167 0.000 1.224 143 H CB 1.617 30.917 29.762 -0.770 0.000 1.449 143 H HN 0.722 nan 8.280 nan 0.000 0.484 144 S N 2.896 118.740 115.700 0.239 0.000 2.570 144 S HA 0.638 5.104 4.470 -0.006 0.000 0.286 144 S C -1.175 173.695 174.600 0.450 0.000 1.099 144 S CA -0.845 57.492 58.200 0.229 0.000 0.913 144 S CB 2.415 65.691 63.200 0.126 0.000 1.085 144 S HN 0.349 nan 8.310 nan 0.000 0.480 145 F N 2.043 122.093 119.950 0.166 0.000 2.569 145 F HA 0.652 5.175 4.527 -0.006 0.000 0.312 145 F C -1.342 174.526 175.800 0.113 0.000 1.109 145 F CA -0.987 57.112 58.000 0.165 0.000 0.919 145 F CB 1.925 40.996 39.000 0.118 0.000 1.211 145 F HN 0.946 nan 8.300 nan 0.000 0.446 146 D N 1.891 122.058 120.400 -0.389 0.000 2.585 146 D HA 0.271 4.907 4.640 -0.006 0.000 0.254 146 D C -0.018 175.994 176.300 -0.481 0.000 1.067 146 D CA -0.504 53.310 54.000 -0.309 0.000 1.090 146 D CB 0.685 41.401 40.800 -0.139 0.000 1.408 146 D HN 0.304 nan 8.370 nan 0.000 0.554 147 D N -0.834 119.421 120.400 -0.241 0.000 2.350 147 D HA -0.062 4.574 4.640 -0.006 0.000 0.216 147 D C 0.152 176.358 176.300 -0.157 0.000 0.968 147 D CA 0.769 54.661 54.000 -0.180 0.000 0.894 147 D CB -0.000 40.746 40.800 -0.089 0.000 0.909 147 D HN 0.397 nan 8.370 nan 0.000 0.520 148 D N 0.548 120.851 120.400 -0.162 0.000 2.325 148 D HA 0.002 4.638 4.640 -0.006 0.000 0.225 148 D C 0.094 176.331 176.300 -0.104 0.000 1.096 148 D CA -0.086 53.856 54.000 -0.096 0.000 0.844 148 D CB 0.222 40.990 40.800 -0.053 0.000 0.925 148 D HN 0.030 nan 8.370 nan 0.000 0.513 149 N N 1.136 119.708 118.700 -0.212 0.000 2.741 149 N HA -0.167 4.569 4.740 -0.006 0.000 0.250 149 N C -0.500 175.145 175.510 0.225 0.000 1.115 149 N CA 0.789 53.818 53.050 -0.034 0.000 0.724 149 N CB -1.192 37.358 38.487 0.105 0.000 1.090 149 N HN 0.417 nan 8.380 nan 0.000 0.558 150 K N -0.018 120.436 120.400 0.091 0.000 2.185 150 K HA 0.299 4.615 4.320 -0.006 0.000 0.269 150 K C -0.198 176.701 176.600 0.498 0.000 0.987 150 K CA -0.633 55.827 56.287 0.288 0.000 0.865 150 K CB 1.276 33.847 32.500 0.118 0.000 1.090 150 K HN 0.138 nan 8.250 nan 0.000 0.450 151 W N 5.728 127.265 121.300 0.395 0.000 2.294 151 W HA 0.313 4.969 4.660 -0.006 0.000 0.314 151 W C -0.885 175.796 176.519 0.269 0.000 1.044 151 W CA -1.239 56.294 57.345 0.314 0.000 1.284 151 W CB 0.507 29.917 29.460 -0.084 0.000 1.231 151 W HN 0.424 nan 8.180 nan 0.000 0.419 152 K N 6.835 127.377 120.400 0.236 0.000 2.207 152 K HA 0.635 4.951 4.320 -0.006 0.000 0.255 152 K C -1.144 175.414 176.600 -0.071 0.000 0.941 152 K CA -0.643 55.624 56.287 -0.033 0.000 0.825 152 K CB 1.106 33.617 32.500 0.019 0.000 1.119 152 K HN 0.542 nan 8.250 nan 0.000 0.430 153 I N 3.445 123.889 120.570 -0.210 0.000 2.382 153 I HA 0.238 4.404 4.170 -0.006 0.000 0.286 153 I C -0.893 175.099 176.117 -0.208 0.000 1.002 153 I CA -0.961 60.160 61.300 -0.300 0.000 1.135 153 I CB 1.363 39.141 38.000 -0.370 0.000 1.288 153 I HN 0.623 nan 8.210 nan 0.000 0.448 154 H N 6.171 125.017 119.070 -0.374 0.000 2.646 154 H HA 0.503 5.055 4.556 -0.006 0.000 0.328 154 H C -1.704 173.485 175.328 -0.232 0.000 0.998 154 H CA -0.563 55.369 56.048 -0.194 0.000 1.225 154 H CB 0.849 30.551 29.762 -0.100 0.000 1.457 154 H HN 0.353 nan 8.280 nan 0.000 0.505 155 Y N 2.696 122.745 120.300 -0.419 0.000 2.342 155 Y HA 0.422 4.969 4.550 -0.006 0.000 0.334 155 Y C 0.197 175.960 175.900 -0.228 0.000 1.067 155 Y CA -0.548 57.462 58.100 -0.150 0.000 1.128 155 Y CB 1.516 40.091 38.460 0.191 0.000 1.200 155 Y HN 0.586 nan 8.280 nan 0.000 0.464 156 E N 1.428 121.718 120.200 0.149 0.000 2.340 156 E HA 0.859 5.205 4.350 -0.006 0.000 0.273 156 E C -1.482 175.227 176.600 0.181 0.000 0.891 156 E CA -1.149 55.336 56.400 0.142 0.000 0.757 156 E CB 2.498 32.226 29.700 0.047 0.000 1.231 156 E HN 0.659 nan 8.360 nan 0.000 0.439 157 A N 2.333 125.216 122.820 0.105 0.000 2.594 157 A HA 0.737 5.054 4.320 -0.006 0.000 0.296 157 A C -1.644 175.853 177.584 -0.144 0.000 1.061 157 A CA -0.535 51.407 52.037 -0.159 0.000 0.689 157 A CB 1.032 19.582 19.000 -0.750 0.000 1.280 157 A HN 0.510 nan 8.150 nan 0.000 0.406 158 I N 0.977 121.441 120.570 -0.177 0.000 2.571 158 I HA 0.485 4.652 4.170 -0.006 0.000 0.289 158 I C -0.056 175.971 176.117 -0.150 0.000 1.115 158 I CA -0.466 60.760 61.300 -0.124 0.000 1.045 158 I CB 2.317 40.282 38.000 -0.060 0.000 1.238 158 I HN 0.553 nan 8.210 nan 0.000 0.424 159 S N 2.671 118.292 115.700 -0.132 0.000 2.501 159 S HA 0.330 4.797 4.470 -0.006 0.000 0.301 159 S C 0.245 174.808 174.600 -0.062 0.000 1.096 159 S CA -0.473 57.662 58.200 -0.109 0.000 1.063 159 S CB 1.454 64.587 63.200 -0.112 0.000 1.042 159 S HN 0.601 nan 8.310 nan 0.000 0.494 160 D N 2.265 122.636 120.400 -0.049 0.000 2.277 160 D HA 0.196 4.832 4.640 -0.006 0.000 0.208 160 D C -0.028 176.260 176.300 -0.021 0.000 0.962 160 D CA 1.139 55.121 54.000 -0.029 0.000 0.865 160 D CB 0.300 41.086 40.800 -0.023 0.000 0.939 160 D HN 0.448 nan 8.370 nan 0.000 0.510 161 K N 0.388 120.772 120.400 -0.026 0.000 2.435 161 K HA 0.242 4.558 4.320 -0.006 0.000 0.251 161 K C -1.205 175.377 176.600 -0.030 0.000 0.954 161 K CA -0.897 55.378 56.287 -0.019 0.000 0.820 161 K CB 1.946 34.437 32.500 -0.015 0.000 1.292 161 K HN -0.243 nan 8.250 nan 0.000 0.436 162 D N 1.534 121.921 120.400 -0.021 0.000 2.487 162 D HA 0.055 4.691 4.640 -0.006 0.000 0.243 162 D C 0.094 176.356 176.300 -0.064 0.000 1.154 162 D CA 0.987 54.972 54.000 -0.025 0.000 0.876 162 D CB 1.043 41.841 40.800 -0.004 0.000 1.161 162 D HN 0.409 nan 8.370 nan 0.000 0.478 163 T N 0.065 114.591 114.554 -0.046 0.000 2.606 163 T HA 0.608 4.955 4.350 -0.006 0.000 0.289 163 T C -1.466 173.243 174.700 0.014 0.000 1.113 163 T CA -0.483 61.585 62.100 -0.053 0.000 1.106 163 T CB 0.647 69.507 68.868 -0.014 0.000 1.611 163 T HN 0.135 nan 8.240 nan 0.000 0.471 164 V N 0.233 120.203 119.914 0.093 0.000 2.823 164 V HA 0.974 5.090 4.120 -0.006 0.000 0.312 164 V C -1.413 174.801 176.094 0.201 0.000 1.072 164 V CA -0.862 61.513 62.300 0.125 0.000 0.937 164 V CB 1.584 33.473 31.823 0.110 0.000 1.013 164 V HN 0.792 nan 8.190 nan 0.000 0.430 165 F N 3.025 122.914 119.950 -0.102 0.000 2.623 165 F HA 0.737 5.260 4.527 -0.007 0.000 0.323 165 F C -0.652 174.962 175.800 -0.310 0.000 1.158 165 F CA -0.357 57.485 58.000 -0.263 0.000 1.030 165 F CB 2.171 40.925 39.000 -0.411 0.000 1.280 165 F HN 0.806 nan 8.300 nan 0.000 0.474 166 N N 6.006 124.301 118.700 -0.676 0.000 3.091 166 N HA 0.258 4.994 4.740 -0.006 0.000 0.185 166 N C -3.295 171.908 175.510 -0.511 0.000 1.398 166 N CA -0.995 51.796 53.050 -0.431 0.000 0.938 166 N CB 1.350 39.738 38.487 -0.164 0.000 1.605 166 N HN 0.151 nan 8.380 nan 0.000 0.597 167 P HA 0.391 nan 4.420 nan 0.000 0.277 167 P C -0.349 176.661 177.300 -0.483 0.000 1.271 167 P CA -0.086 62.649 63.100 -0.607 0.000 0.795 167 P CB 1.661 32.947 31.700 -0.690 0.000 1.101 168 T N -2.128 112.245 114.554 -0.302 0.000 2.711 168 T HA 0.644 4.990 4.350 -0.006 0.000 0.302 168 T C -1.200 173.529 174.700 0.048 0.000 1.373 168 T CA -0.651 61.349 62.100 -0.165 0.000 1.000 168 T CB 0.807 69.614 68.868 -0.102 0.000 1.483 168 T HN 0.479 nan 8.240 nan 0.000 0.499 169 G N 0.999 109.900 108.800 0.168 0.000 2.478 169 G HA2 0.400 4.357 3.960 -0.006 0.000 0.317 169 G HA3 0.400 4.357 3.960 -0.006 0.000 0.317 169 G C -0.104 174.871 174.900 0.126 0.000 1.259 169 G CA -0.453 44.781 45.100 0.224 0.000 0.933 169 G HN 0.733 nan 8.290 nan 0.000 0.478 170 N N 2.512 121.253 118.700 0.068 0.000 2.378 170 N HA 0.043 4.779 4.740 -0.006 0.000 0.243 170 N C 0.572 176.057 175.510 -0.042 0.000 1.137 170 N CA -0.304 52.733 53.050 -0.021 0.000 0.862 170 N CB 0.614 39.085 38.487 -0.027 0.000 1.116 170 N HN 0.300 nan 8.380 nan 0.000 0.499 171 V N 1.478 121.384 119.914 -0.012 0.000 2.872 171 V HA -0.019 4.097 4.120 -0.006 0.000 0.307 171 V C -0.898 175.039 176.094 -0.261 0.000 1.072 171 V CA 0.405 62.642 62.300 -0.106 0.000 1.148 171 V CB 0.242 31.969 31.823 -0.159 0.000 0.954 171 V HN 0.144 nan 8.190 nan 0.000 0.490 172 Y N 5.645 125.798 120.300 -0.246 0.000 2.341 172 Y HA 0.550 5.096 4.550 -0.006 0.000 0.338 172 Y C -0.145 175.554 175.900 -0.334 0.000 0.965 172 Y CA -0.376 57.605 58.100 -0.198 0.000 1.108 172 Y CB 1.606 39.988 38.460 -0.131 0.000 1.180 172 Y HN 0.571 nan 8.280 nan 0.000 0.458 173 F N 2.437 122.488 119.950 0.169 0.000 2.399 173 F HA 0.419 4.942 4.527 -0.006 0.000 0.328 173 F C 0.300 176.160 175.800 0.100 0.000 1.084 173 F CA -0.538 57.559 58.000 0.161 0.000 1.053 173 F CB 1.218 40.360 39.000 0.237 0.000 1.209 173 F HN 0.429 nan 8.300 nan 0.000 0.502 174 N N 2.931 121.827 118.700 0.328 0.000 2.793 174 N HA 0.137 4.874 4.740 -0.006 0.000 0.251 174 N C -0.285 175.419 175.510 0.323 0.000 1.308 174 N CA -0.144 53.056 53.050 0.249 0.000 0.781 174 N CB 0.510 39.034 38.487 0.061 0.000 1.439 174 N HN 0.624 nan 8.380 nan 0.000 0.562 175 L N 0.966 122.501 121.223 0.520 0.000 2.633 175 L HA 0.028 4.364 4.340 -0.006 0.000 0.235 175 L C 1.415 178.336 176.870 0.084 0.000 1.163 175 L CA 0.367 55.302 54.840 0.159 0.000 0.859 175 L CB -0.215 41.761 42.059 -0.138 0.000 0.973 175 L HN 0.376 nan 8.230 nan 0.000 0.451 176 N N 0.906 119.724 118.700 0.197 0.000 2.457 176 N HA -0.058 4.679 4.740 -0.006 0.000 0.180 176 N C 1.641 177.218 175.510 0.110 0.000 1.050 176 N CA 1.109 54.243 53.050 0.140 0.000 0.906 176 N CB 0.246 38.834 38.487 0.168 0.000 0.968 176 N HN 0.435 nan 8.380 nan 0.000 0.445 177 G N 0.910 109.788 108.800 0.130 0.000 2.155 177 G HA2 -0.243 3.714 3.960 -0.006 0.000 0.257 177 G HA3 -0.243 3.714 3.960 -0.006 0.000 0.257 177 G C -0.338 174.667 174.900 0.175 0.000 0.983 177 G CA 0.538 45.732 45.100 0.157 0.000 0.676 177 G HN 0.468 nan 8.290 nan 0.000 0.528 178 D N -0.962 119.511 120.400 0.122 0.000 2.855 178 D HA 0.640 5.276 4.640 -0.006 0.000 0.241 178 D C 1.010 177.338 176.300 0.047 0.000 1.277 178 D CA 0.290 54.353 54.000 0.104 0.000 0.918 178 D CB 1.074 41.933 40.800 0.099 0.000 1.462 178 D HN 0.404 nan 8.370 nan 0.000 0.559 179 A N 2.464 125.287 122.820 0.006 0.000 2.125 179 A HA -0.093 4.223 4.320 -0.006 0.000 0.219 179 A C 1.708 179.283 177.584 -0.015 0.000 1.156 179 A CA 1.630 53.619 52.037 -0.080 0.000 0.671 179 A CB -0.279 18.627 19.000 -0.156 0.000 0.794 179 A HN 0.529 nan 8.150 nan 0.000 0.459 180 S N -0.702 115.018 115.700 0.033 0.000 2.650 180 S HA 0.129 4.596 4.470 -0.006 0.000 0.219 180 S C 0.168 174.793 174.600 0.041 0.000 0.960 180 S CA -0.182 58.042 58.200 0.040 0.000 0.925 180 S CB -0.133 63.098 63.200 0.052 0.000 0.775 180 S HN 0.568 nan 8.310 nan 0.000 0.525 181 E N 1.923 122.148 120.200 0.042 0.000 2.165 181 E HA 0.362 4.709 4.350 -0.006 0.000 0.266 181 E C -0.815 175.810 176.600 0.041 0.000 0.889 181 E CA -0.447 55.987 56.400 0.057 0.000 0.756 181 E CB 1.784 31.534 29.700 0.084 0.000 1.131 181 E HN 0.292 nan 8.360 nan 0.000 0.411 182 S N 1.587 117.310 115.700 0.039 0.000 2.568 182 S HA -0.010 4.456 4.470 -0.006 0.000 0.282 182 S C 1.101 175.711 174.600 0.017 0.000 1.338 182 S CA -0.529 57.681 58.200 0.016 0.000 1.045 182 S CB 0.772 63.995 63.200 0.039 0.000 0.873 182 S HN 0.456 nan 8.310 nan 0.000 0.516 183 V N 2.497 122.374 119.914 -0.062 0.000 3.620 183 V HA 0.170 4.286 4.120 -0.006 0.000 0.286 183 V C 1.647 177.711 176.094 -0.049 0.000 1.288 183 V CA 1.041 63.155 62.300 -0.310 0.000 1.178 183 V CB -1.358 30.088 31.823 -0.628 0.000 0.986 183 V HN 0.981 nan 8.190 nan 0.000 0.431 184 E N 2.656 122.964 120.200 0.179 0.000 2.401 184 E HA -0.240 4.106 4.350 -0.006 0.000 0.199 184 E C 1.470 177.956 176.600 -0.191 0.000 1.023 184 E CA 1.363 57.870 56.400 0.177 0.000 0.859 184 E CB -0.507 29.402 29.700 0.349 0.000 0.780 184 E HN 0.775 nan 8.360 nan 0.000 0.523 185 N N 0.467 119.058 118.700 -0.181 0.000 2.336 185 N HA -0.043 4.694 4.740 -0.006 0.000 0.189 185 N C -0.483 175.070 175.510 0.073 0.000 1.113 185 N CA 0.050 52.855 53.050 -0.409 0.000 0.858 185 N CB -0.202 38.181 38.487 -0.172 0.000 0.970 185 N HN 0.144 nan 8.380 nan 0.000 0.471 186 H N -0.197 118.828 119.070 -0.075 0.000 2.488 186 H HA 0.661 5.213 4.556 -0.006 0.000 0.347 186 H C 0.562 175.885 175.328 -0.008 0.000 1.174 186 H CA -0.549 55.487 56.048 -0.020 0.000 1.307 186 H CB 1.103 30.826 29.762 -0.064 0.000 1.517 186 H HN 0.211 nan 8.280 nan 0.000 0.554 187 G N 0.742 109.596 108.800 0.090 0.000 2.367 187 G HA2 0.467 4.424 3.960 -0.006 0.000 0.314 187 G HA3 0.467 4.424 3.960 -0.006 0.000 0.314 187 G C -1.246 173.632 174.900 -0.037 0.000 1.130 187 G CA -0.393 44.762 45.100 0.091 0.000 0.864 187 G HN 0.455 nan 8.290 nan 0.000 0.486 188 L N 1.595 122.797 121.223 -0.035 0.000 2.385 188 L HA 0.819 5.155 4.340 -0.006 0.000 0.273 188 L C -0.102 176.755 176.870 -0.022 0.000 0.990 188 L CA -1.038 53.716 54.840 -0.144 0.000 0.821 188 L CB 1.965 43.721 42.059 -0.505 0.000 1.279 188 L HN 0.734 nan 8.230 nan 0.000 0.412 189 R N 4.460 124.917 120.500 -0.072 0.000 2.480 189 R HA 0.834 5.171 4.340 -0.006 0.000 0.306 189 R C -2.064 174.188 176.300 -0.080 0.000 0.958 189 R CA -0.798 55.288 56.100 -0.024 0.000 0.861 189 R CB 1.705 31.987 30.300 -0.030 0.000 1.171 189 R HN 0.588 nan 8.270 nan 0.000 0.445 190 L N 2.969 124.179 121.223 -0.023 0.000 2.516 190 L HA 0.586 4.923 4.340 -0.006 0.000 0.267 190 L C -0.942 175.924 176.870 -0.006 0.000 0.957 190 L CA -0.317 54.489 54.840 -0.057 0.000 0.860 190 L CB 2.291 44.284 42.059 -0.109 0.000 1.265 190 L HN 0.931 nan 8.230 nan 0.000 0.403 191 A N 4.558 127.363 122.820 -0.025 0.000 3.077 191 A HA 0.755 5.071 4.320 -0.006 0.000 0.255 191 A C 0.195 177.805 177.584 0.044 0.000 1.728 191 A CA 0.468 52.506 52.037 0.002 0.000 1.383 191 A CB -1.006 17.980 19.000 -0.023 0.000 1.097 191 A HN 1.102 nan 8.150 nan 0.000 0.634 192 A N -0.244 122.625 122.820 0.083 0.000 2.427 192 A HA 0.638 4.954 4.320 -0.006 0.000 0.298 192 A C 0.521 178.194 177.584 0.148 0.000 1.036 192 A CA -0.242 51.881 52.037 0.143 0.000 0.701 192 A CB 1.003 20.156 19.000 0.256 0.000 1.250 192 A HN 0.366 nan 8.150 nan 0.000 0.412 193 S N 0.661 116.430 115.700 0.116 0.000 2.524 193 S HA 0.220 4.686 4.470 -0.006 0.000 0.215 193 S C 0.697 175.353 174.600 0.093 0.000 0.986 193 S CA 0.267 58.517 58.200 0.084 0.000 0.911 193 S CB 0.097 63.329 63.200 0.054 0.000 0.805 193 S HN 0.697 nan 8.310 nan 0.000 0.501 194 R N 0.213 120.794 120.500 0.135 0.000 2.808 194 R HA 0.665 5.002 4.340 -0.006 0.000 0.272 194 R C -1.171 175.243 176.300 0.190 0.000 0.995 194 R CA -0.779 55.405 56.100 0.141 0.000 0.917 194 R CB 1.905 32.267 30.300 0.103 0.000 1.217 194 R HN 0.317 nan 8.270 nan 0.000 0.471 195 F N -1.541 118.327 119.950 -0.137 0.000 2.692 195 F HA 0.766 5.290 4.527 -0.005 0.000 0.320 195 F C -1.449 174.236 175.800 -0.192 0.000 1.123 195 F CA -1.347 56.462 58.000 -0.317 0.000 0.961 195 F CB 1.453 39.998 39.000 -0.759 0.000 1.383 195 F HN 0.118 nan 8.300 nan 0.000 0.483 196 V N 2.913 122.485 119.914 -0.570 0.000 2.334 196 V HA 0.399 4.515 4.120 -0.006 0.000 0.281 196 V C -2.338 173.331 176.094 -0.708 0.000 1.016 196 V CA -1.833 60.167 62.300 -0.500 0.000 0.832 196 V CB 0.932 32.612 31.823 -0.238 0.000 0.999 196 V HN 0.524 nan 8.190 nan 0.000 0.439 197 P HA 0.367 nan 4.420 nan 0.000 0.277 197 P C -0.690 176.483 177.300 -0.212 0.000 1.240 197 P CA -0.279 62.527 63.100 -0.491 0.000 0.798 197 P CB 0.997 32.509 31.700 -0.313 0.000 0.979 198 L N 1.913 123.073 121.223 -0.105 0.000 2.343 198 L HA 0.357 4.693 4.340 -0.006 0.000 0.275 198 L C 2.013 178.851 176.870 -0.054 0.000 1.056 198 L CA -0.644 54.135 54.840 -0.102 0.000 0.804 198 L CB 0.872 42.850 42.059 -0.136 0.000 1.203 198 L HN 0.419 nan 8.230 nan 0.000 0.440 199 K N 0.541 120.908 120.400 -0.056 0.000 2.026 199 K HA -0.125 4.192 4.320 -0.006 0.000 0.208 199 K C -0.148 176.442 176.600 -0.016 0.000 1.048 199 K CA 1.886 58.153 56.287 -0.033 0.000 0.929 199 K CB 0.288 32.766 32.500 -0.036 0.000 0.713 199 K HN 0.918 nan 8.250 nan 0.000 0.439 200 D N -3.423 116.966 120.400 -0.019 0.000 3.182 200 D HA -0.142 4.494 4.640 -0.006 0.000 0.352 200 D C 0.163 176.458 176.300 -0.009 0.000 1.421 200 D CA -0.628 53.369 54.000 -0.004 0.000 0.912 200 D CB -0.146 40.652 40.800 -0.003 0.000 1.461 200 D HN -0.012 nan 8.370 nan 0.000 0.548 201 Q N 0.036 119.837 119.800 0.001 0.000 2.297 201 Q HA -0.181 4.155 4.340 -0.006 0.000 0.208 201 Q C 1.144 177.135 176.000 -0.016 0.000 0.981 201 Q CA 2.484 58.288 55.803 0.002 0.000 0.876 201 Q CB -0.659 28.088 28.738 0.015 0.000 0.921 201 Q HN 0.656 nan 8.270 nan 0.000 0.446 202 T N -2.687 111.852 114.554 -0.024 0.000 3.035 202 T HA -0.010 4.337 4.350 -0.006 0.000 0.268 202 T C 0.306 174.968 174.700 -0.063 0.000 1.109 202 T CA 0.881 62.959 62.100 -0.037 0.000 1.119 202 T CB -0.130 68.719 68.868 -0.032 0.000 0.900 202 T HN 0.622 nan 8.240 nan 0.000 0.503 203 E N 0.186 120.344 120.200 -0.070 0.000 3.628 203 E HA -0.174 4.172 4.350 -0.006 0.000 0.309 203 E C 0.188 176.718 176.600 -0.117 0.000 0.839 203 E CA 0.556 56.891 56.400 -0.109 0.000 1.123 203 E CB -2.302 27.314 29.700 -0.140 0.000 1.568 203 E HN 0.913 nan 8.360 nan 0.000 0.440 204 I N -1.756 118.761 120.570 -0.088 0.000 2.945 204 I HA 0.297 4.464 4.170 -0.006 0.000 0.292 204 I C 1.196 177.259 176.117 -0.089 0.000 1.093 204 I CA -1.119 60.130 61.300 -0.084 0.000 1.336 204 I CB 0.521 38.483 38.000 -0.062 0.000 1.435 204 I HN -0.116 nan 8.210 nan 0.000 0.593 205 V N 2.000 121.861 119.914 -0.088 0.000 2.843 205 V HA 0.213 4.330 4.120 -0.006 0.000 0.305 205 V C 1.430 177.478 176.094 -0.077 0.000 1.065 205 V CA -0.211 62.032 62.300 -0.095 0.000 1.116 205 V CB 0.823 32.590 31.823 -0.093 0.000 0.968 205 V HN 0.988 nan 8.190 nan 0.000 0.487 206 R N 2.633 123.082 120.500 -0.086 0.000 2.092 206 R HA 0.169 4.506 4.340 -0.006 0.000 0.231 206 R C 1.644 177.913 176.300 -0.051 0.000 1.119 206 R CA 1.706 57.768 56.100 -0.064 0.000 0.970 206 R CB -0.270 29.990 30.300 -0.066 0.000 0.864 206 R HN 1.383 nan 8.270 nan 0.000 0.440 207 G N 0.005 108.770 108.800 -0.058 0.000 2.367 207 G HA2 -0.180 3.777 3.960 -0.006 0.000 0.181 207 G HA3 -0.180 3.777 3.960 -0.006 0.000 0.181 207 G C -0.663 174.213 174.900 -0.040 0.000 1.000 207 G CA 0.072 45.147 45.100 -0.043 0.000 0.693 207 G HN 0.536 nan 8.290 nan 0.000 0.480 208 D N 0.137 120.506 120.400 -0.051 0.000 2.414 208 D HA 0.680 5.316 4.640 -0.006 0.000 0.241 208 D C -0.272 175.992 176.300 -0.060 0.000 1.008 208 D CA -0.948 53.028 54.000 -0.041 0.000 1.001 208 D CB 1.772 42.557 40.800 -0.025 0.000 1.277 208 D HN 0.231 nan 8.370 nan 0.000 0.538 209 I N 0.363 120.913 120.570 -0.032 0.000 2.406 209 I HA 0.319 4.485 4.170 -0.006 0.000 0.290 209 I C -0.574 175.556 176.117 0.023 0.000 0.999 209 I CA -1.040 60.246 61.300 -0.023 0.000 1.124 209 I CB 2.076 40.074 38.000 -0.004 0.000 1.289 209 I HN 0.083 nan 8.210 nan 0.000 0.441 210 V N 4.797 124.758 119.914 0.077 0.000 2.628 210 V HA 0.265 4.381 4.120 -0.006 0.000 0.306 210 V C -0.208 175.990 176.094 0.173 0.000 1.045 210 V CA -0.745 61.640 62.300 0.142 0.000 0.905 210 V CB 2.205 34.165 31.823 0.228 0.000 0.997 210 V HN 0.681 nan 8.190 nan 0.000 0.436 211 D N 3.297 123.753 120.400 0.094 0.000 2.348 211 D HA 0.202 4.839 4.640 -0.006 0.000 0.253 211 D C 0.463 176.770 176.300 0.012 0.000 1.161 211 D CA -0.140 53.893 54.000 0.054 0.000 0.876 211 D CB 1.365 42.184 40.800 0.031 0.000 1.160 211 D HN 0.565 nan 8.370 nan 0.000 0.459 212 I N 0.545 121.097 120.570 -0.029 0.000 3.974 212 I HA 0.217 4.384 4.170 -0.006 0.000 0.334 212 I C 0.663 176.723 176.117 -0.095 0.000 1.437 212 I CA -0.704 60.522 61.300 -0.123 0.000 1.113 212 I CB 0.033 37.875 38.000 -0.264 0.000 1.063 212 I HN -0.048 nan 8.210 nan 0.000 0.400 213 K N 3.115 123.485 120.400 -0.051 0.000 2.489 213 K HA 0.033 4.350 4.320 -0.006 0.000 0.278 213 K C 0.131 176.688 176.600 -0.072 0.000 1.000 213 K CA 0.317 56.572 56.287 -0.053 0.000 1.012 213 K CB 0.039 32.521 32.500 -0.030 0.000 0.903 213 K HN 0.344 nan 8.250 nan 0.000 0.485 214 N N -0.016 118.629 118.700 -0.091 0.000 2.800 214 N HA -0.162 4.575 4.740 -0.006 0.000 0.250 214 N C -0.061 175.382 175.510 -0.112 0.000 1.078 214 N CA 1.680 54.672 53.050 -0.096 0.000 0.804 214 N CB -1.663 36.784 38.487 -0.066 0.000 1.135 214 N HN 0.849 nan 8.380 nan 0.000 0.565 215 T N -3.955 110.514 114.554 -0.143 0.000 2.919 215 T HA 0.407 4.754 4.350 -0.006 0.000 0.282 215 T C 0.771 175.347 174.700 -0.207 0.000 1.020 215 T CA -0.644 61.366 62.100 -0.150 0.000 0.994 215 T CB 1.634 70.406 68.868 -0.160 0.000 1.180 215 T HN -0.204 nan 8.240 nan 0.000 0.566 216 D N -0.041 120.245 120.400 -0.190 0.000 2.378 216 D HA 0.030 4.666 4.640 -0.006 0.000 0.222 216 D C 1.452 177.557 176.300 -0.326 0.000 0.980 216 D CA 0.621 54.479 54.000 -0.237 0.000 0.907 216 D CB -0.029 40.687 40.800 -0.139 0.000 0.899 216 D HN 0.425 nan 8.370 nan 0.000 0.527 217 L N 0.150 121.214 121.223 -0.265 0.000 2.607 217 L HA 0.098 4.435 4.340 -0.006 0.000 0.228 217 L C 0.610 177.396 176.870 -0.141 0.000 1.123 217 L CA -0.156 54.603 54.840 -0.135 0.000 0.890 217 L CB 0.313 42.275 42.059 -0.163 0.000 1.103 217 L HN -0.248 nan 8.230 nan 0.000 0.468 218 D N 0.182 120.374 120.400 -0.347 0.000 2.365 218 D HA 0.081 4.717 4.640 -0.006 0.000 0.237 218 D C 0.001 176.031 176.300 -0.451 0.000 1.190 218 D CA -0.062 53.783 54.000 -0.259 0.000 0.867 218 D CB 0.516 41.189 40.800 -0.211 0.000 1.050 218 D HN 0.012 nan 8.370 nan 0.000 0.491 219 F N 2.298 122.188 119.950 -0.100 0.000 2.735 219 F HA 0.296 4.819 4.527 -0.006 0.000 0.304 219 F C 2.027 177.774 175.800 -0.088 0.000 1.119 219 F CA -0.514 57.419 58.000 -0.113 0.000 1.280 219 F CB 0.356 39.259 39.000 -0.161 0.000 0.994 219 F HN 0.200 nan 8.300 nan 0.000 0.520 220 R N 0.162 120.687 120.500 0.043 0.000 2.117 220 R HA -0.121 4.215 4.340 -0.006 0.000 0.243 220 R C 0.578 176.884 176.300 0.010 0.000 1.143 220 R CA 1.178 57.291 56.100 0.022 0.000 0.968 220 R CB -0.073 30.228 30.300 0.001 0.000 0.863 220 R HN 0.356 nan 8.270 nan 0.000 0.444 221 Q N 0.541 120.338 119.800 -0.004 0.000 2.293 221 Q HA 0.116 4.453 4.340 -0.006 0.000 0.261 221 Q C -0.951 175.060 176.000 0.018 0.000 0.960 221 Q CA -0.387 55.413 55.803 -0.005 0.000 0.882 221 Q CB 2.003 30.727 28.738 -0.024 0.000 1.275 221 Q HN 0.100 nan 8.270 nan 0.000 0.445 222 E N 3.576 123.798 120.200 0.037 0.000 2.529 222 E HA -0.080 4.266 4.350 -0.006 0.000 0.259 222 E C -0.917 175.726 176.600 0.072 0.000 0.966 222 E CA 0.657 57.102 56.400 0.075 0.000 0.937 222 E CB 0.468 30.205 29.700 0.062 0.000 0.923 222 E HN 0.436 nan 8.360 nan 0.000 0.468 223 K N 3.204 123.692 120.400 0.147 0.000 2.536 223 K HA 0.289 4.606 4.320 -0.006 0.000 0.269 223 K C -0.780 175.912 176.600 0.154 0.000 0.965 223 K CA -1.092 55.241 56.287 0.078 0.000 0.860 223 K CB 1.184 33.636 32.500 -0.079 0.000 1.423 223 K HN 0.248 nan 8.250 nan 0.000 0.438 224 Q N 1.472 121.302 119.800 0.049 0.000 2.373 224 Q HA 0.128 4.465 4.340 -0.006 0.000 0.255 224 Q C 1.082 177.113 176.000 0.052 0.000 0.980 224 Q CA 0.089 55.920 55.803 0.047 0.000 0.882 224 Q CB 1.030 29.801 28.738 0.055 0.000 1.249 224 Q HN 0.693 nan 8.270 nan 0.000 0.438 225 L N 1.182 122.341 121.223 -0.106 0.000 2.275 225 L HA -0.205 4.131 4.340 -0.006 0.000 0.215 225 L C 2.220 178.757 176.870 -0.554 0.000 1.119 225 L CA 1.167 55.760 54.840 -0.411 0.000 0.790 225 L CB -0.324 41.340 42.059 -0.657 0.000 0.919 225 L HN 0.680 nan 8.230 nan 0.000 0.443 226 S N -0.566 115.032 115.700 -0.170 0.000 2.419 226 S HA -0.228 4.238 4.470 -0.006 0.000 0.235 226 S C 1.529 176.132 174.600 0.005 0.000 1.019 226 S CA 1.720 59.942 58.200 0.036 0.000 0.982 226 S CB -0.745 62.590 63.200 0.225 0.000 0.789 226 S HN 0.517 nan 8.310 nan 0.000 0.490 227 N N 2.433 121.111 118.700 -0.038 0.000 2.166 227 N HA 0.098 4.834 4.740 -0.006 0.000 0.186 227 N C 1.941 177.415 175.510 -0.060 0.000 1.019 227 N CA 1.259 54.278 53.050 -0.051 0.000 0.856 227 N CB -0.465 37.953 38.487 -0.116 0.000 0.993 227 N HN 0.597 nan 8.380 nan 0.000 0.426 228 A N 0.397 123.163 122.820 -0.090 0.000 1.874 228 A HA 0.020 4.336 4.320 -0.006 0.000 0.214 228 A C 1.827 179.430 177.584 0.031 0.000 1.189 228 A CA 0.769 52.774 52.037 -0.054 0.000 0.615 228 A CB -0.862 18.114 19.000 -0.039 0.000 0.830 228 A HN 0.281 nan 8.150 nan 0.000 0.443 229 F N 0.344 120.284 119.950 -0.017 0.000 2.269 229 F HA -0.167 4.357 4.527 -0.006 0.000 0.301 229 F C 1.760 177.598 175.800 0.064 0.000 1.082 229 F CA 0.666 58.646 58.000 -0.034 0.000 1.360 229 F CB -0.096 38.852 39.000 -0.087 0.000 1.041 229 F HN 0.228 nan 8.300 nan 0.000 0.512 230 N N -0.148 118.693 118.700 0.236 0.000 2.336 230 N HA -0.023 4.714 4.740 -0.006 0.000 0.189 230 N C 0.515 176.093 175.510 0.114 0.000 1.113 230 N CA 0.150 53.300 53.050 0.168 0.000 0.858 230 N CB 0.055 38.617 38.487 0.125 0.000 0.970 230 N HN -0.064 nan 8.380 nan 0.000 0.471 231 S N 1.519 117.280 115.700 0.100 0.000 2.568 231 S HA 0.034 4.500 4.470 -0.006 0.000 0.282 231 S C 0.989 175.637 174.600 0.080 0.000 1.338 231 S CA -0.405 57.833 58.200 0.064 0.000 1.045 231 S CB 0.347 63.570 63.200 0.039 0.000 0.873 231 S HN 0.434 nan 8.310 nan 0.000 0.516 232 N N 3.632 122.366 118.700 0.057 0.000 2.214 232 N HA 0.136 4.872 4.740 -0.006 0.000 0.214 232 N C -0.161 175.382 175.510 0.056 0.000 1.132 232 N CA -0.137 52.950 53.050 0.062 0.000 0.856 232 N CB -0.361 38.157 38.487 0.053 0.000 1.020 232 N HN 0.505 nan 8.380 nan 0.000 0.509 233 M N 0.846 120.475 119.600 0.049 0.000 2.250 233 M HA -0.031 4.445 4.480 -0.006 0.000 0.337 233 M C 1.725 178.070 176.300 0.076 0.000 1.161 233 M CA 0.211 55.538 55.300 0.045 0.000 1.088 233 M CB 0.874 33.486 32.600 0.021 0.000 1.639 233 M HN 0.233 nan 8.290 nan 0.000 0.447 234 E N 2.317 122.563 120.200 0.076 0.000 2.086 234 E HA -0.285 4.061 4.350 -0.006 0.000 0.200 234 E C 1.326 178.003 176.600 0.127 0.000 1.012 234 E CA 1.868 58.323 56.400 0.090 0.000 0.812 234 E CB 0.130 29.878 29.700 0.079 0.000 0.743 234 E HN 0.692 nan 8.360 nan 0.000 0.453 235 Q N -0.074 119.820 119.800 0.158 0.000 2.167 235 Q HA -0.081 4.256 4.340 -0.006 0.000 0.202 235 Q C 2.385 178.541 176.000 0.260 0.000 0.970 235 Q CA 0.976 56.917 55.803 0.231 0.000 0.855 235 Q CB -0.030 28.886 28.738 0.297 0.000 0.911 235 Q HN 0.269 nan 8.270 nan 0.000 0.438 236 V N 0.979 121.009 119.914 0.194 0.000 2.407 236 V HA -0.206 3.911 4.120 -0.006 0.000 0.245 236 V C 2.261 178.480 176.094 0.209 0.000 1.041 236 V CA 1.405 63.836 62.300 0.217 0.000 1.040 236 V CB -0.384 31.538 31.823 0.165 0.000 0.671 236 V HN 0.339 nan 8.190 nan 0.000 0.455 237 Q N -0.703 119.194 119.800 0.162 0.000 2.167 237 Q HA -0.192 4.144 4.340 -0.006 0.000 0.202 237 Q C 2.253 178.337 176.000 0.140 0.000 0.970 237 Q CA 1.362 57.250 55.803 0.141 0.000 0.855 237 Q CB -0.231 28.570 28.738 0.105 0.000 0.911 237 Q HN 0.517 nan 8.270 nan 0.000 0.438 238 L N 0.489 121.802 121.223 0.149 0.000 2.042 238 L HA -0.147 4.189 4.340 -0.006 0.000 0.210 238 L C 1.986 178.936 176.870 0.134 0.000 1.076 238 L CA 1.702 56.619 54.840 0.129 0.000 0.749 238 L CB -0.257 41.883 42.059 0.135 0.000 0.893 238 L HN 0.189 nan 8.230 nan 0.000 0.432 239 V N -4.967 115.057 119.914 0.184 0.000 3.578 239 V HA 0.309 4.426 4.120 -0.006 0.000 0.290 239 V C 1.017 177.243 176.094 0.220 0.000 1.376 239 V CA 0.075 62.485 62.300 0.183 0.000 1.083 239 V CB -0.639 31.294 31.823 0.185 0.000 0.911 239 V HN 0.488 nan 8.190 nan 0.000 0.433 240 K N 0.801 121.340 120.400 0.232 0.000 3.096 240 K HA -0.042 4.274 4.320 -0.006 0.000 0.266 240 K C 0.501 177.339 176.600 0.397 0.000 1.043 240 K CA 0.902 57.364 56.287 0.293 0.000 0.758 240 K CB -1.592 31.063 32.500 0.258 0.000 1.260 240 K HN 1.393 nan 8.250 nan 0.000 0.481 241 G N -1.224 107.781 108.800 0.341 0.000 2.384 241 G HA2 0.193 4.150 3.960 -0.006 0.000 0.150 241 G HA3 0.193 4.150 3.960 -0.006 0.000 0.150 241 G C -1.351 173.738 174.900 0.315 0.000 1.269 241 G CA -0.546 44.738 45.100 0.306 0.000 1.094 241 G HN 0.122 nan 8.290 nan 0.000 0.467 242 I N 0.673 121.416 120.570 0.289 0.000 2.646 242 I HA 0.657 4.823 4.170 -0.006 0.000 0.299 242 I C -1.173 175.205 176.117 0.435 0.000 1.036 242 I CA -0.512 61.046 61.300 0.429 0.000 1.074 242 I CB 2.317 40.520 38.000 0.339 0.000 1.258 242 I HN 0.441 nan 8.210 nan 0.000 0.430 243 D N 3.333 124.037 120.400 0.506 0.000 3.449 243 D HA 0.273 4.909 4.640 -0.006 0.000 0.262 243 D C -1.116 175.106 176.300 -0.130 0.000 1.343 243 D CA -0.288 53.852 54.000 0.233 0.000 0.787 243 D CB 0.215 41.085 40.800 0.118 0.000 1.412 243 D HN 0.568 nan 8.370 nan 0.000 0.652 244 H N -0.937 118.268 119.070 0.225 0.000 2.980 244 H HA 0.581 5.134 4.556 -0.006 0.000 0.367 244 H C -2.519 172.880 175.328 0.119 0.000 1.206 244 H CA -1.533 54.567 56.048 0.086 0.000 1.126 244 H CB 2.065 31.852 29.762 0.042 0.000 1.838 244 H HN -0.080 nan 8.280 nan 0.000 0.552 245 P HA 0.205 nan 4.420 nan 0.000 0.292 245 P C -1.078 176.201 177.300 -0.034 0.000 1.287 245 P CA -0.264 62.895 63.100 0.098 0.000 0.800 245 P CB 0.515 32.222 31.700 0.012 0.000 0.945 246 F N 2.116 122.172 119.950 0.178 0.000 2.436 246 F HA 0.393 4.916 4.527 -0.006 0.000 0.340 246 F C 0.392 176.268 175.800 0.126 0.000 1.113 246 F CA -0.664 57.449 58.000 0.188 0.000 1.022 246 F CB 1.086 40.185 39.000 0.165 0.000 1.128 246 F HN -0.010 nan 8.300 nan 0.000 0.466 247 L N 5.027 126.381 121.223 0.218 0.000 2.260 247 L HA 0.362 4.699 4.340 -0.006 0.000 0.289 247 L C -0.301 176.656 176.870 0.144 0.000 1.057 247 L CA -0.555 54.372 54.840 0.145 0.000 0.811 247 L CB 0.572 42.685 42.059 0.090 0.000 1.184 247 L HN 0.451 nan 8.230 nan 0.000 0.429 248 L N 3.286 124.579 121.223 0.117 0.000 2.490 248 L HA 0.009 4.345 4.340 -0.006 0.000 0.274 248 L C 0.989 177.898 176.870 0.065 0.000 1.201 248 L CA -0.190 54.701 54.840 0.086 0.000 0.869 248 L CB 0.517 42.611 42.059 0.057 0.000 1.123 248 L HN 0.620 nan 8.230 nan 0.000 0.484 249 D N 0.984 121.417 120.400 0.056 0.000 2.194 249 D HA -0.044 4.593 4.640 -0.006 0.000 0.204 249 D C 0.415 176.734 176.300 0.031 0.000 0.964 249 D CA 1.336 55.362 54.000 0.043 0.000 0.846 249 D CB 0.281 41.103 40.800 0.037 0.000 0.962 249 D HN 0.532 nan 8.370 nan 0.000 0.490 250 Q N 0.137 119.952 119.800 0.025 0.000 2.304 250 Q HA 0.442 4.779 4.340 -0.006 0.000 0.270 250 Q C -0.781 175.230 176.000 0.020 0.000 1.035 250 Q CA -0.389 55.425 55.803 0.020 0.000 0.781 250 Q CB 2.736 31.483 28.738 0.014 0.000 1.261 250 Q HN 0.010 nan 8.270 nan 0.000 0.444 251 L N 1.251 122.487 121.223 0.021 0.000 2.399 251 L HA 0.894 5.230 4.340 -0.006 0.000 0.265 251 L C 0.490 177.373 176.870 0.022 0.000 1.089 251 L CA -0.604 54.249 54.840 0.021 0.000 0.802 251 L CB 1.223 43.295 42.059 0.021 0.000 1.180 251 L HN 0.845 nan 8.230 nan 0.000 0.454 252 G N 0.910 109.725 108.800 0.026 0.000 2.435 252 G HA2 -0.018 3.939 3.960 -0.006 0.000 0.603 252 G HA3 -0.018 3.939 3.960 -0.006 0.000 0.603 252 G C -0.522 174.410 174.900 0.053 0.000 1.496 252 G CA -0.778 44.340 45.100 0.030 0.000 0.896 252 G HN 0.460 nan 8.290 nan 0.000 0.657 253 L N 1.034 122.285 121.223 0.048 0.000 2.376 253 L HA 0.119 4.456 4.340 -0.006 0.000 0.219 253 L C 2.517 179.454 176.870 0.111 0.000 1.133 253 L CA 2.603 57.486 54.840 0.072 0.000 0.816 253 L CB -0.264 41.809 42.059 0.023 0.000 0.933 253 L HN 0.762 nan 8.230 nan 0.000 0.449 254 D N -1.084 119.363 120.400 0.079 0.000 2.277 254 D HA -0.162 4.475 4.640 -0.006 0.000 0.208 254 D C 0.905 177.319 176.300 0.189 0.000 0.962 254 D CA 0.348 54.392 54.000 0.073 0.000 0.865 254 D CB -0.040 40.777 40.800 0.029 0.000 0.939 254 D HN 0.260 nan 8.370 nan 0.000 0.510 255 K N 1.248 121.768 120.400 0.200 0.000 2.172 255 K HA 0.082 4.399 4.320 -0.006 0.000 0.276 255 K C -0.412 176.237 176.600 0.082 0.000 1.013 255 K CA -0.441 55.937 56.287 0.151 0.000 0.913 255 K CB 1.411 33.941 32.500 0.051 0.000 1.055 255 K HN -0.075 nan 8.250 nan 0.000 0.461 256 E N 3.795 123.954 120.200 -0.068 0.000 2.104 256 E HA -0.043 4.303 4.350 -0.006 0.000 0.278 256 E C 0.404 176.767 176.600 -0.394 0.000 1.127 256 E CA -0.092 55.970 56.400 -0.563 0.000 0.897 256 E CB 0.644 30.126 29.700 -0.364 0.000 1.043 256 E HN 0.470 nan 8.360 nan 0.000 0.410 257 Q N 2.122 121.657 119.800 -0.441 0.000 2.212 257 Q HA 0.115 4.452 4.340 -0.006 0.000 0.199 257 Q C 0.132 175.980 176.000 -0.252 0.000 0.950 257 Q CA 0.621 56.273 55.803 -0.251 0.000 0.863 257 Q CB 0.679 29.310 28.738 -0.178 0.000 0.944 257 Q HN 0.477 nan 8.270 nan 0.000 0.465 258 A N 0.623 123.218 122.820 -0.375 0.000 2.539 258 A HA 0.722 5.039 4.320 -0.006 0.000 0.296 258 A C -1.127 176.197 177.584 -0.434 0.000 1.073 258 A CA -0.672 51.141 52.037 -0.373 0.000 0.700 258 A CB 2.010 20.737 19.000 -0.456 0.000 1.296 258 A HN 0.081 nan 8.150 nan 0.000 0.405 259 R N 1.363 121.656 120.500 -0.346 0.000 2.533 259 R HA 0.571 4.907 4.340 -0.006 0.000 0.288 259 R C -2.398 173.741 176.300 -0.268 0.000 1.039 259 R CA -0.607 55.309 56.100 -0.305 0.000 0.909 259 R CB 1.438 31.608 30.300 -0.216 0.000 1.195 259 R HN 0.701 nan 8.270 nan 0.000 0.438 260 L N 3.409 124.461 121.223 -0.286 0.000 2.305 260 L HA 0.542 4.879 4.340 -0.006 0.000 0.284 260 L C -1.226 175.521 176.870 -0.206 0.000 1.013 260 L CA 0.166 54.903 54.840 -0.171 0.000 0.819 260 L CB 2.139 44.152 42.059 -0.077 0.000 1.227 260 L HN 0.620 nan 8.230 nan 0.000 0.417 261 T N 5.589 119.982 114.554 -0.268 0.000 2.876 261 T HA 0.680 5.027 4.350 -0.006 0.000 0.289 261 T C -1.480 172.808 174.700 -0.687 0.000 1.014 261 T CA -0.365 61.466 62.100 -0.449 0.000 0.986 261 T CB 1.647 70.207 68.868 -0.513 0.000 1.021 261 T HN 0.471 nan 8.240 nan 0.000 0.458 262 L N 3.610 124.501 121.223 -0.553 0.000 2.491 262 L HA 0.458 4.794 4.340 -0.006 0.000 0.267 262 L C -0.104 176.693 176.870 -0.120 0.000 0.971 262 L CA 0.133 54.733 54.840 -0.400 0.000 0.857 262 L CB 0.564 42.298 42.059 -0.542 0.000 1.226 262 L HN 0.690 nan 8.230 nan 0.000 0.408 263 D N 2.003 122.528 120.400 0.208 0.000 3.996 263 D HA -0.287 4.349 4.640 -0.006 0.000 0.140 263 D C 0.042 176.360 176.300 0.030 0.000 0.829 263 D CA 1.877 55.967 54.000 0.151 0.000 1.111 263 D CB -0.143 40.726 40.800 0.115 0.000 0.516 263 D HN 0.714 nan 8.370 nan 0.000 0.517 264 D N 0.767 121.182 120.400 0.025 0.000 2.339 264 D HA 0.088 4.724 4.640 -0.006 0.000 0.217 264 D C 0.021 176.299 176.300 -0.037 0.000 1.050 264 D CA 0.620 54.624 54.000 0.007 0.000 0.856 264 D CB 0.288 41.112 40.800 0.040 0.000 0.922 264 D HN 0.109 nan 8.370 nan 0.000 0.518 265 T N 0.085 114.591 114.554 -0.079 0.000 2.823 265 T HA 0.480 4.826 4.350 -0.006 0.000 0.279 265 T C -0.038 174.576 174.700 -0.144 0.000 0.998 265 T CA -0.423 61.615 62.100 -0.103 0.000 0.994 265 T CB 2.265 71.060 68.868 -0.121 0.000 0.960 265 T HN -0.272 nan 8.240 nan 0.000 0.448 266 S N 2.071 117.708 115.700 -0.105 0.000 2.570 266 S HA 0.678 5.144 4.470 -0.006 0.000 0.286 266 S C -1.092 173.447 174.600 -0.101 0.000 1.099 266 S CA -0.772 57.357 58.200 -0.118 0.000 0.913 266 S CB 1.071 64.236 63.200 -0.057 0.000 1.085 266 S HN 0.474 nan 8.310 nan 0.000 0.480 267 I N 2.354 122.824 120.570 -0.167 0.000 2.436 267 I HA 0.447 4.614 4.170 -0.006 0.000 0.289 267 I C -0.103 175.918 176.117 -0.159 0.000 1.010 267 I CA -0.439 60.762 61.300 -0.163 0.000 1.098 267 I CB 1.449 39.195 38.000 -0.424 0.000 1.266 267 I HN 0.474 nan 8.210 nan 0.000 0.434 268 S N 4.950 120.649 115.700 -0.001 0.000 2.549 268 S HA 0.733 5.200 4.470 -0.006 0.000 0.297 268 S C -0.230 174.238 174.600 -0.221 0.000 1.115 268 S CA -0.633 57.481 58.200 -0.142 0.000 1.059 268 S CB 2.534 65.744 63.200 0.017 0.000 1.046 268 S HN 0.303 nan 8.310 nan 0.000 0.506 269 V N 3.320 122.902 119.914 -0.554 0.000 2.448 269 V HA 0.573 4.690 4.120 -0.006 0.000 0.295 269 V C -1.238 174.387 176.094 -0.782 0.000 1.025 269 V CA -0.526 61.440 62.300 -0.557 0.000 0.859 269 V CB 0.653 32.151 31.823 -0.541 0.000 0.988 269 V HN 0.766 nan 8.190 nan 0.000 0.431 270 F N 2.123 121.921 119.950 -0.252 0.000 2.546 270 F HA 0.831 5.354 4.527 -0.006 0.000 0.320 270 F C 0.309 175.996 175.800 -0.188 0.000 1.076 270 F CA -0.495 57.403 58.000 -0.170 0.000 0.928 270 F CB 2.466 41.395 39.000 -0.118 0.000 1.189 270 F HN 0.477 nan 8.300 nan 0.000 0.465 271 T N -0.207 114.377 114.554 0.049 0.000 2.786 271 T HA 0.251 4.597 4.350 -0.006 0.000 0.316 271 T C -0.800 173.916 174.700 0.027 0.000 1.503 271 T CA -0.636 61.468 62.100 0.007 0.000 1.019 271 T CB 1.262 70.110 68.868 -0.034 0.000 1.415 271 T HN 0.693 nan 8.240 nan 0.000 0.496 272 D N 0.930 121.343 120.400 0.022 0.000 2.369 272 D HA 0.143 4.779 4.640 -0.006 0.000 0.211 272 D C 0.430 176.735 176.300 0.010 0.000 1.077 272 D CA 0.032 54.041 54.000 0.016 0.000 0.842 272 D CB 0.285 41.091 40.800 0.010 0.000 0.947 272 D HN 0.284 nan 8.370 nan 0.000 0.509 273 Q N 0.794 120.602 119.800 0.012 0.000 2.317 273 Q HA 0.243 4.580 4.340 -0.006 0.000 0.229 273 Q C -1.630 174.386 176.000 0.026 0.000 0.984 273 Q CA -1.541 54.272 55.803 0.017 0.000 0.911 273 Q CB 1.026 29.774 28.738 0.016 0.000 1.217 273 Q HN 0.084 nan 8.270 nan 0.000 0.501 274 P HA 0.018 nan 4.420 nan 0.000 0.252 274 P C -0.116 177.219 177.300 0.059 0.000 1.218 274 P CA 0.502 63.626 63.100 0.041 0.000 0.807 274 P CB 0.690 32.412 31.700 0.037 0.000 1.072 275 S N -0.692 115.048 115.700 0.067 0.000 2.638 275 S HA 0.686 5.152 4.470 -0.006 0.000 0.274 275 S C -1.145 173.528 174.600 0.122 0.000 1.157 275 S CA -0.830 57.432 58.200 0.103 0.000 0.826 275 S CB 1.378 64.636 63.200 0.097 0.000 1.139 275 S HN -0.125 nan 8.310 nan 0.000 0.474 276 I N 1.653 122.336 120.570 0.189 0.000 2.468 276 I HA 0.376 4.543 4.170 -0.006 0.000 0.285 276 I C -1.113 175.173 176.117 0.282 0.000 1.039 276 I CA -1.018 60.413 61.300 0.218 0.000 1.074 276 I CB 2.178 40.319 38.000 0.235 0.000 1.228 276 I HN 0.466 nan 8.210 nan 0.000 0.436 277 V N 7.316 127.356 119.914 0.210 0.000 2.432 277 V HA 0.353 4.470 4.120 -0.006 0.000 0.271 277 V C 0.209 176.419 176.094 0.192 0.000 1.046 277 V CA -0.130 62.295 62.300 0.208 0.000 0.945 277 V CB 1.229 33.116 31.823 0.106 0.000 0.992 277 V HN 0.463 nan 8.190 nan 0.000 0.471 278 I N 6.090 126.826 120.570 0.276 0.000 2.339 278 I HA 0.424 4.591 4.170 -0.006 0.000 0.290 278 I C -0.840 175.400 176.117 0.205 0.000 0.994 278 I CA -0.333 61.030 61.300 0.105 0.000 1.191 278 I CB 1.362 39.355 38.000 -0.012 0.000 1.343 278 I HN 0.527 nan 8.210 nan 0.000 0.458 279 F N 5.655 125.552 119.950 -0.088 0.000 2.507 279 F HA 0.371 4.895 4.527 -0.005 0.000 0.328 279 F C 0.524 176.288 175.800 -0.059 0.000 1.136 279 F CA -1.070 56.899 58.000 -0.050 0.000 0.930 279 F CB 1.693 40.651 39.000 -0.070 0.000 1.166 279 F HN 0.412 nan 8.300 nan 0.000 0.436 280 T N 3.217 117.467 114.554 -0.507 0.000 3.240 280 T HA 0.507 4.853 4.350 -0.006 0.000 0.248 280 T C 0.667 174.907 174.700 -0.767 0.000 0.929 280 T CA -0.022 61.792 62.100 -0.476 0.000 0.939 280 T CB -0.528 68.254 68.868 -0.143 0.000 1.114 280 T HN 1.617 nan 8.240 nan 0.000 0.558 281 A N 1.701 123.623 122.820 -1.498 0.000 2.466 281 A HA -0.179 4.137 4.320 -0.006 0.000 0.295 281 A C 0.746 177.682 177.584 -1.080 0.000 1.465 281 A CA 0.247 51.509 52.037 -1.292 0.000 0.744 281 A CB -2.280 16.500 19.000 -0.367 0.000 1.098 281 A HN 0.688 nan 8.150 nan 0.000 0.402 282 N N 0.180 118.230 118.700 -1.084 0.000 3.115 282 N HA 0.219 4.956 4.740 -0.006 0.000 0.305 282 N C 0.238 175.662 175.510 -0.142 0.000 1.305 282 N CA 0.282 53.034 53.050 -0.497 0.000 1.154 282 N CB -0.560 37.884 38.487 -0.072 0.000 1.454 282 N HN 0.690 nan 8.380 nan 0.000 0.551 283 F N -0.018 120.035 119.950 0.173 0.000 2.773 283 F HA 0.150 4.673 4.527 -0.006 0.000 0.304 283 F C 2.028 177.910 175.800 0.136 0.000 1.129 283 F CA -0.185 57.925 58.000 0.183 0.000 1.378 283 F CB -0.115 38.956 39.000 0.117 0.000 1.095 283 F HN 0.218 nan 8.300 nan 0.000 0.565 284 G N 1.899 110.890 108.800 0.318 0.000 2.596 284 G HA2 -0.440 3.516 3.960 -0.006 0.000 0.295 284 G HA3 -0.440 3.516 3.960 -0.006 0.000 0.295 284 G C 0.697 175.609 174.900 0.020 0.000 1.240 284 G CA 0.573 45.608 45.100 -0.108 0.000 0.985 284 G HN 0.431 nan 8.290 nan 0.000 0.555 285 D N 0.613 121.005 120.400 -0.012 0.000 2.336 285 D HA 0.155 4.792 4.640 -0.006 0.000 0.229 285 D C 2.272 178.590 176.300 0.029 0.000 1.061 285 D CA 0.724 54.727 54.000 0.005 0.000 0.875 285 D CB 0.075 40.862 40.800 -0.023 0.000 0.904 285 D HN 0.452 nan 8.370 nan 0.000 0.525 286 L N 1.991 123.252 121.223 0.063 0.000 2.034 286 L HA -0.076 4.261 4.340 -0.006 0.000 0.217 286 L C 1.716 178.584 176.870 -0.003 0.000 1.077 286 L CA 2.344 57.202 54.840 0.030 0.000 0.769 286 L CB -1.172 40.905 42.059 0.030 0.000 0.890 286 L HN 0.419 nan 8.230 nan 0.000 0.435 287 G N -0.194 108.617 108.800 0.020 0.000 2.314 287 G HA2 -0.287 3.669 3.960 -0.006 0.000 0.292 287 G HA3 -0.287 3.669 3.960 -0.006 0.000 0.292 287 G C 0.430 175.321 174.900 -0.016 0.000 1.059 287 G CA 0.492 45.601 45.100 0.014 0.000 0.982 287 G HN 0.576 nan 8.290 nan 0.000 0.505 288 T N 0.407 114.937 114.554 -0.039 0.000 2.934 288 T HA 0.308 4.654 4.350 -0.006 0.000 0.306 288 T C 1.140 175.813 174.700 -0.045 0.000 1.042 288 T CA 0.149 62.193 62.100 -0.094 0.000 1.145 288 T CB 0.838 69.647 68.868 -0.098 0.000 0.982 288 T HN 0.360 nan 8.240 nan 0.000 0.544 289 L N 3.708 124.838 121.223 -0.154 0.000 2.290 289 L HA 0.348 4.684 4.340 -0.006 0.000 0.284 289 L C -0.739 176.008 176.870 -0.204 0.000 1.078 289 L CA -0.517 54.261 54.840 -0.103 0.000 0.815 289 L CB 0.347 42.330 42.059 -0.128 0.000 1.162 289 L HN 0.661 nan 8.230 nan 0.000 0.435 290 Y N 2.846 123.119 120.300 -0.044 0.000 2.345 290 Y HA 0.292 4.839 4.550 -0.006 0.000 0.331 290 Y C 0.192 175.976 175.900 -0.194 0.000 0.959 290 Y CA -0.765 57.218 58.100 -0.195 0.000 1.204 290 Y CB 0.630 38.901 38.460 -0.314 0.000 1.135 290 Y HN 0.525 nan 8.280 nan 0.000 0.477 291 H N 2.828 121.959 119.070 0.101 0.000 2.741 291 H HA -0.204 4.349 4.556 -0.006 0.000 0.305 291 H C 0.262 175.624 175.328 0.057 0.000 1.169 291 H CA 0.945 57.032 56.048 0.065 0.000 1.144 291 H CB -1.321 28.477 29.762 0.059 0.000 1.397 291 H HN 0.905 nan 8.280 nan 0.000 0.409 292 E N -2.396 117.861 120.200 0.095 0.000 3.673 292 E HA -0.184 4.163 4.350 -0.006 0.000 0.309 292 E C 0.046 176.686 176.600 0.066 0.000 0.819 292 E CA 0.929 57.363 56.400 0.056 0.000 1.111 292 E CB -0.591 29.146 29.700 0.060 0.000 1.561 292 E HN 0.530 nan 8.360 nan 0.000 0.450 293 K N 1.092 121.550 120.400 0.098 0.000 2.206 293 K HA 0.379 4.695 4.320 -0.006 0.000 0.264 293 K C 0.305 176.960 176.600 0.092 0.000 0.967 293 K CA -0.561 55.782 56.287 0.094 0.000 0.844 293 K CB 1.470 34.041 32.500 0.118 0.000 1.099 293 K HN -0.057 nan 8.250 nan 0.000 0.441 294 K N 2.291 122.729 120.400 0.064 0.000 2.339 294 K HA 0.006 4.322 4.320 -0.006 0.000 0.286 294 K C 0.272 176.921 176.600 0.081 0.000 1.050 294 K CA 0.016 56.339 56.287 0.059 0.000 0.956 294 K CB 0.694 33.214 32.500 0.033 0.000 0.990 294 K HN 0.425 nan 8.250 nan 0.000 0.475 295 Q N 2.970 122.843 119.800 0.121 0.000 2.332 295 Q HA 0.118 4.454 4.340 -0.006 0.000 0.263 295 Q C -0.337 175.702 176.000 0.066 0.000 0.979 295 Q CA -0.651 55.209 55.803 0.095 0.000 0.885 295 Q CB 0.783 29.611 28.738 0.149 0.000 1.218 295 Q HN 0.449 nan 8.270 nan 0.000 0.405 296 V N 1.174 121.110 119.914 0.035 0.000 2.997 296 V HA 0.271 4.387 4.120 -0.006 0.000 0.311 296 V C -0.013 176.098 176.094 0.029 0.000 1.066 296 V CA -0.898 61.422 62.300 0.033 0.000 1.039 296 V CB 1.034 32.865 31.823 0.012 0.000 1.081 296 V HN 0.909 nan 8.190 nan 0.000 0.467 297 H N 1.722 120.714 119.070 -0.130 0.000 3.001 297 H HA 0.162 4.714 4.556 -0.006 0.000 0.334 297 H C 0.716 175.802 175.328 -0.404 0.000 1.034 297 H CA 1.520 57.386 56.048 -0.303 0.000 1.420 297 H CB -0.559 28.944 29.762 -0.431 0.000 1.405 297 H HN 1.008 nan 8.280 nan 0.000 0.593 298 H N 0.348 119.046 119.070 -0.621 0.000 3.109 298 H HA -0.155 4.398 4.556 -0.006 0.000 0.245 298 H C 1.222 176.343 175.328 -0.345 0.000 1.187 298 H CA 0.271 55.923 56.048 -0.659 0.000 1.136 298 H CB -1.355 27.766 29.762 -1.069 0.000 1.243 298 H HN 0.796 nan 8.280 nan 0.000 0.328 299 G N 0.642 109.362 108.800 -0.132 0.000 3.374 299 G HA2 0.470 4.426 3.960 -0.006 0.000 0.252 299 G HA3 0.470 4.426 3.960 -0.006 0.000 0.252 299 G C 0.603 175.423 174.900 -0.134 0.000 1.326 299 G CA 0.535 45.574 45.100 -0.103 0.000 1.133 299 G HN 0.661 nan 8.290 nan 0.000 0.528 300 G N -0.758 107.971 108.800 -0.118 0.000 2.387 300 G HA2 0.456 4.412 3.960 -0.006 0.000 0.294 300 G HA3 0.456 4.412 3.960 -0.006 0.000 0.294 300 G C -1.911 172.992 174.900 0.005 0.000 1.509 300 G CA -0.716 44.363 45.100 -0.035 0.000 0.806 300 G HN 0.530 nan 8.290 nan 0.000 0.546 301 I N 0.864 121.471 120.570 0.061 0.000 2.644 301 I HA 0.670 4.836 4.170 -0.006 0.000 0.291 301 I C 0.079 176.067 176.117 -0.215 0.000 1.180 301 I CA -0.559 60.658 61.300 -0.138 0.000 1.040 301 I CB 2.325 40.166 38.000 -0.265 0.000 1.255 301 I HN 0.890 nan 8.210 nan 0.000 0.422 302 T N 2.841 117.158 114.554 -0.395 0.000 2.944 302 T HA 0.625 4.971 4.350 -0.006 0.000 0.284 302 T C -0.699 173.680 174.700 -0.537 0.000 1.010 302 T CA -0.377 61.496 62.100 -0.379 0.000 1.025 302 T CB 1.370 70.027 68.868 -0.352 0.000 1.079 302 T HN 0.352 nan 8.240 nan 0.000 0.516 303 F N 0.285 120.339 119.950 0.173 0.000 2.809 303 F HA 0.338 4.861 4.527 -0.006 0.000 0.369 303 F C 0.090 176.016 175.800 0.209 0.000 1.225 303 F CA -0.871 57.252 58.000 0.205 0.000 1.201 303 F CB 1.060 40.253 39.000 0.321 0.000 1.527 303 F HN 0.594 nan 8.300 nan 0.000 0.565 304 E N 1.885 122.216 120.200 0.218 0.000 2.052 304 E HA 0.266 4.612 4.350 -0.006 0.000 0.283 304 E C -0.722 175.964 176.600 0.144 0.000 1.071 304 E CA -0.361 56.130 56.400 0.152 0.000 0.851 304 E CB 0.600 30.332 29.700 0.054 0.000 1.066 304 E HN 0.385 nan 8.360 nan 0.000 0.396 305 C N 4.252 123.637 119.300 0.143 0.000 2.347 305 C HA 0.355 4.812 4.460 -0.006 0.000 0.353 305 C C 0.254 175.261 174.990 0.028 0.000 1.273 305 C CA -0.407 58.664 59.018 0.087 0.000 1.861 305 C CB -0.989 26.785 27.740 0.057 0.000 2.420 305 C HN 0.836 nan 8.230 nan 0.000 0.542 306 Q N 1.244 121.058 119.800 0.023 0.000 2.919 306 Q HA 0.513 4.850 4.340 -0.006 0.000 0.323 306 Q C -1.769 174.240 176.000 0.015 0.000 0.829 306 Q CA -0.907 54.889 55.803 -0.011 0.000 0.803 306 Q CB 0.646 29.360 28.738 -0.041 0.000 1.423 306 Q HN 0.258 nan 8.270 nan 0.000 0.478 307 V N 1.909 121.830 119.914 0.011 0.000 2.614 307 V HA 0.208 4.324 4.120 -0.006 0.000 0.291 307 V C 0.375 176.477 176.094 0.014 0.000 1.049 307 V CA 0.196 62.509 62.300 0.023 0.000 1.038 307 V CB 1.308 33.150 31.823 0.032 0.000 0.980 307 V HN 0.723 nan 8.190 nan 0.000 0.481 308 S N 7.185 122.897 115.700 0.019 0.000 2.558 308 S HA 0.150 4.616 4.470 -0.006 0.000 0.288 308 S C -2.071 172.524 174.600 -0.007 0.000 1.318 308 S CA -0.806 57.400 58.200 0.010 0.000 1.056 308 S CB 0.539 63.744 63.200 0.007 0.000 0.853 308 S HN 0.623 nan 8.310 nan 0.000 0.505 309 P HA 0.280 nan 4.420 nan 0.000 0.270 309 P C 0.820 178.096 177.300 -0.041 0.000 1.223 309 P CA 0.690 63.770 63.100 -0.034 0.000 0.785 309 P CB 0.139 31.807 31.700 -0.054 0.000 0.923 310 G N 0.658 109.435 108.800 -0.039 0.000 2.157 310 G HA2 -0.288 3.668 3.960 -0.006 0.000 0.248 310 G HA3 -0.288 3.668 3.960 -0.006 0.000 0.248 310 G C 1.019 175.904 174.900 -0.025 0.000 0.979 310 G CA 0.487 45.563 45.100 -0.039 0.000 0.650 310 G HN 0.603 nan 8.290 nan 0.000 0.529 311 S N -0.215 115.477 115.700 -0.014 0.000 2.500 311 S HA 0.018 4.485 4.470 -0.006 0.000 0.239 311 S C 1.665 176.264 174.600 -0.001 0.000 0.989 311 S CA 1.678 59.876 58.200 -0.004 0.000 0.951 311 S CB -0.002 63.202 63.200 0.006 0.000 0.759 311 S HN 0.493 nan 8.310 nan 0.000 0.523 312 E N 1.469 121.666 120.200 -0.004 0.000 2.106 312 E HA -0.067 4.279 4.350 -0.006 0.000 0.192 312 E C 2.100 178.697 176.600 -0.005 0.000 0.984 312 E CA 1.297 57.697 56.400 -0.001 0.000 0.806 312 E CB -0.228 29.470 29.700 -0.003 0.000 0.750 312 E HN 0.561 nan 8.360 nan 0.000 0.458 313 Q N -0.783 119.009 119.800 -0.013 0.000 2.373 313 Q HA 0.292 4.628 4.340 -0.006 0.000 0.210 313 Q C 0.094 176.085 176.000 -0.015 0.000 0.913 313 Q CA 0.471 56.264 55.803 -0.015 0.000 0.911 313 Q CB 0.876 29.599 28.738 -0.024 0.000 1.040 313 Q HN 0.190 nan 8.270 nan 0.000 0.521 314 I N 1.748 122.308 120.570 -0.016 0.000 2.621 314 I HA 0.203 4.370 4.170 -0.006 0.000 0.276 314 I C -1.912 174.201 176.117 -0.006 0.000 1.118 314 I CA -1.791 59.501 61.300 -0.014 0.000 1.159 314 I CB 1.560 39.547 38.000 -0.023 0.000 1.357 314 I HN -0.082 nan 8.210 nan 0.000 0.513 315 P HA -0.226 nan 4.420 nan 0.000 0.218 315 P C 1.303 178.607 177.300 0.008 0.000 1.146 315 P CA 1.373 64.476 63.100 0.006 0.000 0.820 315 P CB 0.314 32.018 31.700 0.007 0.000 0.778 316 E N -0.520 119.684 120.200 0.005 0.000 2.204 316 E HA -0.129 4.218 4.350 -0.006 0.000 0.195 316 E C 1.925 178.531 176.600 0.010 0.000 0.990 316 E CA 0.599 57.004 56.400 0.008 0.000 0.821 316 E CB -0.443 29.260 29.700 0.005 0.000 0.750 316 E HN 0.266 nan 8.360 nan 0.000 0.477 317 L N -0.514 120.713 121.223 0.006 0.000 2.191 317 L HA -0.058 4.278 4.340 -0.006 0.000 0.212 317 L C 1.334 178.214 176.870 0.017 0.000 1.103 317 L CA 0.819 55.664 54.840 0.009 0.000 0.769 317 L CB -0.281 41.778 42.059 0.000 0.000 0.908 317 L HN 0.200 nan 8.230 nan 0.000 0.438 318 G N -1.054 107.757 108.800 0.018 0.000 2.325 318 G HA2 -0.001 3.956 3.960 -0.006 0.000 0.285 318 G HA3 -0.001 3.956 3.960 -0.006 0.000 0.285 318 G C -2.120 172.797 174.900 0.028 0.000 1.303 318 G CA -0.623 44.493 45.100 0.026 0.000 0.970 318 G HN -0.063 nan 8.290 nan 0.000 0.490 319 D N -0.113 120.310 120.400 0.038 0.000 2.686 319 D HA 0.517 5.153 4.640 -0.006 0.000 0.249 319 D C 1.082 177.418 176.300 0.060 0.000 1.260 319 D CA -0.475 53.551 54.000 0.043 0.000 0.910 319 D CB 1.184 42.009 40.800 0.042 0.000 1.323 319 D HN 0.871 nan 8.370 nan 0.000 0.561 320 I N 1.017 121.622 120.570 0.058 0.000 3.891 320 I HA 0.261 4.428 4.170 -0.006 0.000 0.331 320 I C 0.491 176.659 176.117 0.086 0.000 1.406 320 I CA -0.574 60.772 61.300 0.076 0.000 1.139 320 I CB 0.021 38.050 38.000 0.049 0.000 1.056 320 I HN 0.149 nan 8.210 nan 0.000 0.399 321 S N 1.828 117.572 115.700 0.073 0.000 2.585 321 S HA 0.482 4.948 4.470 -0.006 0.000 0.273 321 S C -0.594 174.057 174.600 0.085 0.000 1.339 321 S CA -0.541 57.699 58.200 0.067 0.000 1.028 321 S CB 1.877 65.106 63.200 0.047 0.000 0.906 321 S HN 0.398 nan 8.310 nan 0.000 0.528 322 L N 2.119 123.383 121.223 0.068 0.000 2.376 322 L HA 0.526 4.863 4.340 -0.006 0.000 0.275 322 L C -0.574 176.312 176.870 0.027 0.000 0.987 322 L CA -0.394 54.484 54.840 0.064 0.000 0.828 322 L CB 1.592 43.681 42.059 0.050 0.000 1.249 322 L HN 0.779 nan 8.230 nan 0.000 0.409 323 K N 3.690 124.108 120.400 0.030 0.000 2.185 323 K HA 0.614 4.930 4.320 -0.006 0.000 0.271 323 K C -0.028 176.573 176.600 0.001 0.000 1.013 323 K CA -0.388 55.908 56.287 0.015 0.000 0.943 323 K CB 1.021 33.533 32.500 0.020 0.000 0.998 323 K HN 0.781 nan 8.250 nan 0.000 0.468 324 A N 1.191 124.009 122.820 -0.004 0.000 2.567 324 A HA 0.285 4.602 4.320 -0.006 0.000 0.240 324 A C 1.301 178.880 177.584 -0.008 0.000 1.053 324 A CA 1.027 53.057 52.037 -0.011 0.000 0.755 324 A CB -0.873 18.123 19.000 -0.006 0.000 0.978 324 A HN 0.961 nan 8.150 nan 0.000 0.507 325 G N 1.689 110.480 108.800 -0.015 0.000 2.234 325 G HA2 -0.235 3.721 3.960 -0.006 0.000 0.260 325 G HA3 -0.235 3.721 3.960 -0.006 0.000 0.260 325 G C 0.106 175.004 174.900 -0.003 0.000 0.987 325 G CA 0.595 45.689 45.100 -0.010 0.000 0.625 325 G HN 0.893 nan 8.290 nan 0.000 0.532 326 E N 0.828 121.029 120.200 0.002 0.000 2.313 326 E HA 0.365 4.711 4.350 -0.006 0.000 0.276 326 E C 0.186 176.800 176.600 0.024 0.000 1.031 326 E CA -0.457 55.953 56.400 0.017 0.000 0.857 326 E CB 1.011 30.728 29.700 0.029 0.000 1.040 326 E HN 0.206 nan 8.360 nan 0.000 0.408 327 K N 3.808 124.227 120.400 0.032 0.000 2.316 327 K HA 0.055 4.371 4.320 -0.006 0.000 0.289 327 K C -1.115 175.537 176.600 0.087 0.000 1.070 327 K CA -0.205 56.109 56.287 0.046 0.000 0.928 327 K CB 0.343 32.865 32.500 0.037 0.000 1.039 327 K HN 0.458 nan 8.250 nan 0.000 0.480 328 Y N 3.594 123.879 120.300 -0.025 0.000 2.299 328 Y HA 0.146 4.692 4.550 -0.006 0.000 0.326 328 Y C -0.557 175.371 175.900 0.047 0.000 1.164 328 Y CA 0.216 58.331 58.100 0.025 0.000 1.234 328 Y CB 0.972 39.452 38.460 0.033 0.000 1.219 328 Y HN 0.561 nan 8.280 nan 0.000 0.497 329 Q N 3.563 122.988 119.800 -0.626 0.000 2.377 329 Q HA 0.793 5.129 4.340 -0.006 0.000 0.279 329 Q C -1.843 173.790 176.000 -0.613 0.000 1.049 329 Q CA -1.220 54.333 55.803 -0.418 0.000 0.825 329 Q CB 2.459 31.146 28.738 -0.085 0.000 1.401 329 Q HN 0.847 nan 8.270 nan 0.000 0.404 330 A N 1.046 123.712 122.820 -0.256 0.000 2.574 330 A HA 0.866 5.182 4.320 -0.006 0.000 0.297 330 A C -1.262 176.448 177.584 0.209 0.000 1.062 330 A CA -0.474 51.526 52.037 -0.061 0.000 0.686 330 A CB 2.254 21.225 19.000 -0.048 0.000 1.285 330 A HN 0.471 nan 8.150 nan 0.000 0.403 331 T N 1.469 116.131 114.554 0.180 0.000 2.971 331 T HA 0.697 5.043 4.350 -0.006 0.000 0.304 331 T C -0.832 173.922 174.700 0.089 0.000 1.038 331 T CA -0.233 61.983 62.100 0.194 0.000 1.007 331 T CB 1.776 70.732 68.868 0.147 0.000 1.055 331 T HN 0.686 nan 8.240 nan 0.000 0.451 332 T N 3.268 117.846 114.554 0.041 0.000 2.886 332 T HA 0.713 5.059 4.350 -0.006 0.000 0.292 332 T C -0.736 173.817 174.700 -0.244 0.000 1.012 332 T CA -0.478 61.563 62.100 -0.098 0.000 0.982 332 T CB 0.873 69.705 68.868 -0.060 0.000 1.018 332 T HN 0.437 nan 8.240 nan 0.000 0.451 333 I N 2.521 122.915 120.570 -0.293 0.000 2.582 333 I HA 0.456 4.623 4.170 -0.006 0.000 0.292 333 I C -1.417 174.515 176.117 -0.308 0.000 1.066 333 I CA -0.985 60.177 61.300 -0.229 0.000 1.053 333 I CB 2.102 40.092 38.000 -0.017 0.000 1.241 333 I HN 0.611 nan 8.210 nan 0.000 0.421 334 Y N 3.682 124.032 120.300 0.085 0.000 2.328 334 Y HA 0.469 5.015 4.550 -0.006 0.000 0.333 334 Y C 0.203 176.406 175.900 0.504 0.000 0.958 334 Y CA -0.677 57.604 58.100 0.302 0.000 1.167 334 Y CB 2.020 40.766 38.460 0.476 0.000 1.151 334 Y HN 0.500 nan 8.280 nan 0.000 0.470 335 S N 3.754 119.781 115.700 0.546 0.000 2.482 335 S HA 0.705 5.171 4.470 -0.006 0.000 0.303 335 S C -1.257 173.484 174.600 0.235 0.000 1.091 335 S CA -0.847 57.611 58.200 0.430 0.000 1.057 335 S CB 1.741 65.112 63.200 0.285 0.000 1.031 335 S HN 0.582 nan 8.310 nan 0.000 0.485 336 L N 3.472 124.758 121.223 0.105 0.000 2.307 336 L HA 0.653 4.989 4.340 -0.006 0.000 0.282 336 L C -0.837 175.752 176.870 -0.468 0.000 1.051 336 L CA 0.232 54.998 54.840 -0.124 0.000 0.804 336 L CB 0.656 42.656 42.059 -0.098 0.000 1.197 336 L HN 0.858 nan 8.230 nan 0.000 0.431 337 H N 2.337 121.411 119.070 0.007 0.000 2.928 337 H HA 0.530 5.082 4.556 -0.006 0.000 0.371 337 H C -0.985 174.319 175.328 -0.040 0.000 1.186 337 H CA -0.758 55.288 56.048 -0.003 0.000 1.134 337 H CB 2.272 32.032 29.762 -0.005 0.000 1.824 337 H HN 0.549 nan 8.280 nan 0.000 0.554 338 T N 1.873 116.499 114.554 0.121 0.000 2.841 338 T HA 0.201 4.547 4.350 -0.006 0.000 0.283 338 T C -0.184 174.537 174.700 0.034 0.000 1.000 338 T CA -0.956 61.169 62.100 0.043 0.000 0.977 338 T CB 0.993 69.878 68.868 0.028 0.000 0.979 338 T HN 0.531 nan 8.240 nan 0.000 0.446 339 K N 1.703 122.106 120.400 0.005 0.000 3.077 339 K HA -0.170 4.146 4.320 -0.006 0.000 0.264 339 K C 0.602 177.164 176.600 -0.063 0.000 1.008 339 K CA -0.083 56.194 56.287 -0.016 0.000 0.740 339 K CB -1.281 31.228 32.500 0.016 0.000 1.273 339 K HN 0.315 nan 8.250 nan 0.000 0.477 340 L N 0.732 121.909 121.223 -0.076 0.000 2.217 340 L HA -0.070 4.266 4.340 -0.006 0.000 0.211 340 L C 1.076 177.835 176.870 -0.186 0.000 1.107 340 L CA 1.886 56.653 54.840 -0.123 0.000 0.783 340 L CB -0.072 41.919 42.059 -0.114 0.000 0.919 340 L HN 0.500 nan 8.230 nan 0.000 0.442 341 E N -3.224 116.842 120.200 -0.223 0.000 2.442 341 E HA 0.234 4.581 4.350 -0.006 0.000 0.278 341 E C -1.200 175.179 176.600 -0.369 0.000 1.082 341 E CA -0.871 55.322 56.400 -0.345 0.000 0.861 341 E CB 0.456 30.050 29.700 -0.177 0.000 1.462 341 E HN 0.000 nan 8.360 nan 0.000 0.458 342 H N 0.984 120.031 119.070 -0.039 0.000 2.594 342 H HA 0.285 4.837 4.556 -0.006 0.000 0.304 342 H C -0.795 174.377 175.328 -0.260 0.000 1.068 342 H CA -0.202 55.755 56.048 -0.152 0.000 1.308 342 H CB 0.492 30.247 29.762 -0.012 0.000 1.409 342 H HN 0.414 nan 8.280 nan 0.000 0.460 343 H N 4.687 123.398 119.070 -0.599 0.000 2.953 343 H HA 0.165 4.718 4.556 -0.006 0.000 0.290 343 H C -1.141 173.826 175.328 -0.602 0.000 1.113 343 H CA -0.529 55.298 56.048 -0.369 0.000 1.454 343 H CB 0.253 29.946 29.762 -0.116 0.000 1.525 343 H HN 0.673 nan 8.280 nan 0.000 0.505 344 H N 5.570 124.372 119.070 -0.446 0.000 2.854 344 H HA 0.276 4.829 4.556 -0.006 0.000 0.275 344 H C -0.210 174.732 175.328 -0.644 0.000 1.198 344 H CA -0.461 55.372 56.048 -0.359 0.000 1.489 344 H CB 0.427 30.071 29.762 -0.196 0.000 1.519 344 H HN 0.669 nan 8.280 nan 0.000 0.503 345 H N 1.317 120.356 119.070 -0.052 0.000 2.812 345 H HA 0.323 4.876 4.556 -0.006 0.000 0.355 345 H C -0.107 175.293 175.328 0.120 0.000 1.207 345 H CA -0.654 55.372 56.048 -0.036 0.000 1.217 345 H CB 2.546 32.243 29.762 -0.108 0.000 1.874 345 H HN 0.716 nan 8.280 nan 0.000 0.581 346 H N -1.193 117.976 119.070 0.165 0.000 2.806 346 H HA 0.487 5.040 4.556 -0.006 0.000 0.367 346 H C -1.138 174.157 175.328 -0.054 0.000 1.136 346 H CA -0.608 55.510 56.048 0.116 0.000 1.178 346 H CB 1.546 31.341 29.762 0.055 0.000 1.718 346 H HN 0.464 nan 8.280 nan 0.000 0.540 347 H N 0.000 119.186 119.070 0.194 0.000 2.539 347 H HA 0.000 4.552 4.556 -0.006 0.000 0.296 347 H CA 0.000 56.130 56.048 0.137 0.000 1.023 347 H CB 0.000 29.834 29.762 0.120 0.000 1.292 347 H HN 0.000 nan 8.280 nan 0.000 0.496