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 1nsm_1_A 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 DTVFNPTGHV YFNLNGDASE SVENHGLRLA ASRFVPLKDQ DATA SEQUENCE TEIVRGDIVD IKNTDLDFRQ EKQLSNAFNS NMEQVQLVKG IAHPFLLDQL DATA SEQUENCE GLDKEQARLT LDDTSISVFT DQPSIVIFTA NFGDLGTLYH EKKQVHHGGI DATA SEQUENCE TFECQVSPGS EQIPELGDIS LKAGEKYQAT TIYSLHTKL 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 0.000 174.632 174.600 0.054 0.000 1.055 2 S CA 0.000 58.227 58.200 0.046 0.000 1.107 2 S CB 0.000 63.222 63.200 0.037 0.000 0.593 3 I N 1.867 122.464 120.570 0.046 0.000 2.509 3 I HA 0.608 4.773 4.170 -0.009 0.000 0.293 3 I C -0.486 175.653 176.117 0.037 0.000 1.020 3 I CA -0.605 60.723 61.300 0.047 0.000 1.088 3 I CB 2.017 40.049 38.000 0.053 0.000 1.267 3 I HN 0.476 nan 8.210 nan 0.000 0.430 4 K N 6.912 127.329 120.400 0.028 0.000 2.482 4 K HA 0.632 4.947 4.320 -0.009 0.000 0.251 4 K C -1.259 175.356 176.600 0.025 0.000 0.936 4 K CA -0.560 55.742 56.287 0.026 0.000 0.791 4 K CB 2.955 35.466 32.500 0.017 0.000 1.213 4 K HN 0.503 nan 8.250 nan 0.000 0.428 5 I N 3.683 124.280 120.570 0.045 0.000 2.406 5 I HA 0.443 4.608 4.170 -0.009 0.000 0.290 5 I C -0.065 176.092 176.117 0.066 0.000 0.999 5 I CA -0.760 60.577 61.300 0.062 0.000 1.124 5 I CB 1.660 39.727 38.000 0.111 0.000 1.289 5 I HN 0.531 nan 8.210 nan 0.000 0.441 6 R N 3.087 123.626 120.500 0.066 0.000 2.799 6 R HA 0.470 4.804 4.340 -0.009 0.000 0.270 6 R C -1.309 175.068 176.300 0.128 0.000 1.010 6 R CA -0.954 55.198 56.100 0.087 0.000 0.916 6 R CB 1.220 31.565 30.300 0.075 0.000 1.228 6 R HN 0.324 nan 8.270 nan 0.000 0.469 7 D N 1.011 121.492 120.400 0.136 0.000 2.358 7 D HA -0.004 4.630 4.640 -0.009 0.000 0.258 7 D C -0.477 175.972 176.300 0.249 0.000 1.223 7 D CA -0.132 53.967 54.000 0.164 0.000 0.886 7 D CB 0.472 41.340 40.800 0.113 0.000 1.120 7 D HN 0.511 nan 8.370 nan 0.000 0.482 8 F N 3.022 123.007 119.950 0.059 0.000 2.765 8 F HA 0.310 4.832 4.527 -0.009 0.000 0.302 8 F C 0.883 176.718 175.800 0.058 0.000 1.111 8 F CA 0.687 58.722 58.000 0.058 0.000 1.359 8 F CB -0.125 38.909 39.000 0.056 0.000 1.097 8 F HN 0.565 nan 8.300 nan 0.000 0.577 9 G N 0.270 109.099 108.800 0.047 0.000 2.784 9 G HA2 -0.074 3.880 3.960 -0.009 0.000 0.686 9 G HA3 -0.074 3.880 3.960 -0.009 0.000 0.686 9 G C 0.203 175.099 174.900 -0.006 0.000 1.156 9 G CA -0.587 44.483 45.100 -0.050 0.000 0.757 9 G HN 0.430 nan 8.290 nan 0.000 0.642 10 L N -0.084 121.136 121.223 -0.005 0.000 4.429 10 L HA -0.239 4.096 4.340 -0.009 0.000 0.422 10 L C 2.156 179.052 176.870 0.044 0.000 1.149 10 L CA 1.728 56.574 54.840 0.010 0.000 0.972 10 L CB -1.371 40.688 42.059 -0.000 0.000 2.059 10 L HN 2.993 nan 8.230 nan 0.000 0.870 11 G N -1.146 107.692 108.800 0.064 0.000 2.195 11 G HA2 -0.306 3.648 3.960 -0.009 0.000 0.246 11 G HA3 -0.306 3.648 3.960 -0.009 0.000 0.246 11 G C 0.319 175.298 174.900 0.132 0.000 0.984 11 G CA 0.579 45.732 45.100 0.087 0.000 0.633 11 G HN 0.945 nan 8.290 nan 0.000 0.525 12 S N 0.168 115.960 115.700 0.154 0.000 2.632 12 S HA 0.658 5.123 4.470 -0.009 0.000 0.267 12 S C -0.466 174.288 174.600 0.256 0.000 1.276 12 S CA -0.232 58.099 58.200 0.217 0.000 0.998 12 S CB 2.088 65.440 63.200 0.254 0.000 0.953 12 S HN 0.172 nan 8.310 nan 0.000 0.547 13 D N 0.060 120.610 120.400 0.249 0.000 2.299 13 D HA 0.560 5.195 4.640 -0.009 0.000 0.243 13 D C -1.036 175.299 176.300 0.058 0.000 0.982 13 D CA -0.484 53.635 54.000 0.197 0.000 0.924 13 D CB 1.469 42.407 40.800 0.231 0.000 1.238 13 D HN 0.425 nan 8.370 nan 0.000 0.484 14 L N 1.663 122.868 121.223 -0.029 0.000 2.305 14 L HA 0.484 4.819 4.340 -0.009 0.000 0.284 14 L C -1.374 175.405 176.870 -0.151 0.000 1.013 14 L CA -0.418 54.263 54.840 -0.264 0.000 0.819 14 L CB 0.958 42.797 42.059 -0.366 0.000 1.227 14 L HN 0.242 nan 8.230 nan 0.000 0.417 15 I N 3.987 124.453 120.570 -0.172 0.000 2.354 15 I HA 0.411 4.576 4.170 -0.009 0.000 0.286 15 I C -0.129 175.920 176.117 -0.112 0.000 1.007 15 I CA 0.196 61.439 61.300 -0.094 0.000 1.167 15 I CB 1.656 39.598 38.000 -0.096 0.000 1.320 15 I HN 0.493 nan 8.210 nan 0.000 0.458 16 S N 7.027 122.670 115.700 -0.094 0.000 2.437 16 S HA 0.697 5.162 4.470 -0.009 0.000 0.305 16 S C -0.375 174.197 174.600 -0.046 0.000 1.109 16 S CA -0.629 57.497 58.200 -0.124 0.000 1.099 16 S CB 0.770 63.909 63.200 -0.101 0.000 1.004 16 S HN 0.336 nan 8.310 nan 0.000 0.475 17 L N 2.851 124.040 121.223 -0.057 0.000 2.341 17 L HA 0.586 4.921 4.340 -0.009 0.000 0.278 17 L C -0.197 176.746 176.870 0.121 0.000 1.005 17 L CA -0.605 54.276 54.840 0.068 0.000 0.818 17 L CB 1.817 43.983 42.059 0.179 0.000 1.259 17 L HN 0.446 nan 8.230 nan 0.000 0.418 18 T N 1.983 116.621 114.554 0.140 0.000 2.815 18 T HA 0.293 4.638 4.350 -0.009 0.000 0.289 18 T C -0.106 174.689 174.700 0.160 0.000 1.000 18 T CA -0.770 61.428 62.100 0.164 0.000 0.958 18 T CB 1.121 70.043 68.868 0.091 0.000 0.944 18 T HN 0.673 nan 8.240 nan 0.000 0.442 19 N N 2.487 121.301 118.700 0.190 0.000 2.418 19 N HA 0.255 4.990 4.740 -0.009 0.000 0.283 19 N C 1.014 176.542 175.510 0.030 0.000 1.267 19 N CA -0.719 52.358 53.050 0.044 0.000 0.975 19 N CB 0.617 39.006 38.487 -0.164 0.000 1.167 19 N HN 0.243 nan 8.380 nan 0.000 0.581 20 K N -0.870 119.524 120.400 -0.010 0.000 2.152 20 K HA -0.024 4.291 4.320 -0.009 0.000 0.206 20 K C 1.575 178.181 176.600 0.010 0.000 1.048 20 K CA 1.666 57.952 56.287 -0.001 0.000 0.933 20 K CB -0.452 32.039 32.500 -0.016 0.000 0.721 20 K HN 0.657 nan 8.250 nan 0.000 0.447 21 A N -0.576 122.251 122.820 0.012 0.000 2.206 21 A HA 0.166 4.481 4.320 -0.009 0.000 0.211 21 A C 1.489 179.103 177.584 0.050 0.000 1.158 21 A CA 1.019 53.073 52.037 0.027 0.000 0.761 21 A CB -0.366 18.650 19.000 0.027 0.000 0.801 21 A HN 0.422 nan 8.150 nan 0.000 0.473 22 G N -1.928 106.912 108.800 0.067 0.000 2.175 22 G HA2 -0.204 3.751 3.960 -0.009 0.000 0.244 22 G HA3 -0.204 3.751 3.960 -0.009 0.000 0.244 22 G C 0.205 175.171 174.900 0.110 0.000 0.982 22 G CA 0.118 45.261 45.100 0.071 0.000 0.641 22 G HN 0.764 nan 8.290 nan 0.000 0.527 23 V N 1.500 121.522 119.914 0.181 0.000 2.583 23 V HA 0.574 4.689 4.120 -0.009 0.000 0.287 23 V C 0.708 177.009 176.094 0.345 0.000 1.051 23 V CA 0.512 62.978 62.300 0.276 0.000 1.010 23 V CB 1.549 33.633 31.823 0.436 0.000 0.988 23 V HN 0.272 nan 8.190 nan 0.000 0.478 24 T N 6.354 121.034 114.554 0.209 0.000 2.792 24 T HA 0.605 4.950 4.350 -0.009 0.000 0.280 24 T C -0.504 174.145 174.700 -0.085 0.000 0.990 24 T CA -0.144 62.004 62.100 0.080 0.000 0.960 24 T CB 1.111 69.995 68.868 0.028 0.000 0.939 24 T HN 0.512 nan 8.240 nan 0.000 0.439 25 I N 2.526 122.856 120.570 -0.400 0.000 2.509 25 I HA 0.543 4.708 4.170 -0.009 0.000 0.293 25 I C -0.648 174.951 176.117 -0.864 0.000 1.020 25 I CA -0.347 60.429 61.300 -0.873 0.000 1.088 25 I CB 1.486 38.505 38.000 -1.635 0.000 1.267 25 I HN 0.568 nan 8.210 nan 0.000 0.430 26 S N 6.381 121.494 115.700 -0.980 0.000 2.513 26 S HA 0.702 5.167 4.470 -0.009 0.000 0.299 26 S C -1.010 172.901 174.600 -1.148 0.000 1.087 26 S CA -0.482 57.210 58.200 -0.847 0.000 1.012 26 S CB 1.443 64.355 63.200 -0.481 0.000 1.044 26 S HN 0.383 nan 8.310 nan 0.000 0.485 27 F N 0.377 120.073 119.950 -0.425 0.000 2.593 27 F HA 0.730 5.252 4.527 -0.009 0.000 0.320 27 F C 0.574 176.138 175.800 -0.394 0.000 1.060 27 F CA -0.805 56.932 58.000 -0.438 0.000 0.940 27 F CB 2.103 40.911 39.000 -0.321 0.000 1.268 27 F HN 0.473 nan 8.300 nan 0.000 0.475 28 T N 0.089 114.517 114.554 -0.210 0.000 2.908 28 T HA 0.236 4.581 4.350 -0.009 0.000 0.290 28 T C 0.538 175.118 174.700 -0.201 0.000 1.034 28 T CA -0.771 61.209 62.100 -0.200 0.000 1.010 28 T CB 0.912 69.662 68.868 -0.197 0.000 1.068 28 T HN 0.705 nan 8.240 nan 0.000 0.481 29 N N 3.034 121.748 118.700 0.023 0.000 2.463 29 N HA -0.001 4.734 4.740 -0.009 0.000 0.181 29 N C 0.606 176.154 175.510 0.064 0.000 1.078 29 N CA 0.020 53.157 53.050 0.144 0.000 0.902 29 N CB -0.487 38.314 38.487 0.522 0.000 0.970 29 N HN 0.452 nan 8.380 nan 0.000 0.451 30 L N 1.200 122.440 121.223 0.028 0.000 2.454 30 L HA 0.399 4.733 4.340 -0.009 0.000 0.284 30 L C 0.968 177.787 176.870 -0.084 0.000 1.139 30 L CA 0.744 55.612 54.840 0.048 0.000 0.911 30 L CB -0.461 41.633 42.059 0.059 0.000 1.262 30 L HN 0.454 nan 8.230 nan 0.000 0.453 31 G N 3.559 112.345 108.800 -0.023 0.000 2.132 31 G HA2 -0.071 3.884 3.960 -0.009 0.000 0.234 31 G HA3 -0.071 3.884 3.960 -0.009 0.000 0.234 31 G C 0.700 175.221 174.900 -0.632 0.000 0.989 31 G CA -0.045 44.975 45.100 -0.132 0.000 0.676 31 G HN 1.985 nan 8.290 nan 0.000 0.522 32 A N -0.940 121.170 122.820 -1.184 0.000 2.261 32 A HA 0.019 4.334 4.320 -0.009 0.000 0.282 32 A C 0.833 177.912 177.584 -0.842 0.000 1.403 32 A CA 2.692 53.706 52.037 -1.705 0.000 0.753 32 A CB -1.331 16.421 19.000 -2.081 0.000 1.125 32 A HN 2.322 nan 8.150 nan 0.000 0.358 33 R N 0.319 120.432 120.500 -0.645 0.000 2.854 33 R HA 0.825 5.160 4.340 -0.009 0.000 0.271 33 R C -0.293 175.842 176.300 -0.275 0.000 0.996 33 R CA -0.945 54.955 56.100 -0.335 0.000 0.961 33 R CB 1.179 31.294 30.300 -0.308 0.000 1.182 33 R HN 0.715 nan 8.270 nan 0.000 0.479 34 I N 3.939 124.375 120.570 -0.223 0.000 2.371 34 I HA 0.086 4.251 4.170 -0.009 0.000 0.290 34 I C -0.017 175.885 176.117 -0.358 0.000 1.028 34 I CA -0.315 60.738 61.300 -0.412 0.000 1.345 34 I CB 1.508 39.131 38.000 -0.627 0.000 1.407 34 I HN 0.624 nan 8.210 nan 0.000 0.501 35 V N 5.774 125.421 119.914 -0.444 0.000 2.788 35 V HA 0.206 4.321 4.120 -0.009 0.000 0.241 35 V C 0.191 176.159 176.094 -0.211 0.000 1.083 35 V CA 0.689 62.855 62.300 -0.223 0.000 1.103 35 V CB -0.139 31.508 31.823 -0.295 0.000 0.800 35 V HN 0.777 nan 8.190 nan 0.000 0.476 36 D N -2.612 117.569 120.400 -0.365 0.000 2.599 36 D HA 0.383 5.017 4.640 -0.009 0.000 0.252 36 D C -2.363 173.777 176.300 -0.268 0.000 1.232 36 D CA -0.398 53.458 54.000 -0.241 0.000 0.819 36 D CB 2.317 43.023 40.800 -0.157 0.000 1.401 36 D HN -0.062 nan 8.370 nan 0.000 0.429 37 W N 3.375 124.499 121.300 -0.294 0.000 3.268 37 W HA 0.360 5.015 4.660 -0.009 0.000 0.330 37 W C -1.694 174.770 176.519 -0.093 0.000 1.074 37 W CA -0.588 56.572 57.345 -0.308 0.000 1.263 37 W CB 0.605 29.857 29.460 -0.347 0.000 1.250 37 W HN 0.474 nan 8.180 nan 0.000 0.425 38 Q N 3.525 123.411 119.800 0.143 0.000 2.389 38 Q HA 0.695 5.030 4.340 -0.009 0.000 0.277 38 Q C -1.645 174.341 176.000 -0.023 0.000 1.082 38 Q CA -1.130 54.686 55.803 0.021 0.000 0.810 38 Q CB 3.627 32.386 28.738 0.036 0.000 1.374 38 Q HN 0.348 nan 8.270 nan 0.000 0.422 39 K N 1.531 121.883 120.400 -0.080 0.000 2.426 39 K HA 0.197 4.512 4.320 -0.009 0.000 0.254 39 K C -0.997 175.566 176.600 -0.063 0.000 0.936 39 K CA -0.471 55.779 56.287 -0.062 0.000 0.801 39 K CB 1.008 33.454 32.500 -0.090 0.000 1.139 39 K HN 0.815 nan 8.250 nan 0.000 0.424 40 D N 3.053 123.429 120.400 -0.040 0.000 2.701 40 D HA -0.216 4.418 4.640 -0.009 0.000 0.235 40 D C 0.599 176.858 176.300 -0.068 0.000 1.155 40 D CA 1.622 55.596 54.000 -0.043 0.000 0.649 40 D CB -1.143 39.634 40.800 -0.039 0.000 1.050 40 D HN 1.096 nan 8.370 nan 0.000 0.425 41 G N -0.386 108.362 108.800 -0.086 0.000 2.159 41 G HA2 -0.363 3.592 3.960 -0.009 0.000 0.256 41 G HA3 -0.363 3.592 3.960 -0.009 0.000 0.256 41 G C 0.230 174.998 174.900 -0.221 0.000 0.977 41 G CA 0.731 45.751 45.100 -0.135 0.000 0.652 41 G HN 0.634 nan 8.290 nan 0.000 0.531 42 K N 0.758 121.042 120.400 -0.193 0.000 2.292 42 K HA 0.579 4.894 4.320 -0.009 0.000 0.257 42 K C 0.119 176.605 176.600 -0.189 0.000 0.940 42 K CA -0.943 55.212 56.287 -0.219 0.000 0.811 42 K CB 0.589 33.020 32.500 -0.115 0.000 1.120 42 K HN 0.176 nan 8.250 nan 0.000 0.428 43 H N 4.728 123.775 119.070 -0.039 0.000 2.764 43 H HA 0.082 4.633 4.556 -0.008 0.000 0.341 43 H C 0.667 175.994 175.328 -0.001 0.000 1.072 43 H CA 0.150 56.186 56.048 -0.020 0.000 1.444 43 H CB 0.919 30.689 29.762 0.013 0.000 1.458 43 H HN 0.587 nan 8.280 nan 0.000 0.572 44 L N 3.465 124.765 121.223 0.129 0.000 2.513 44 L HA 0.206 4.541 4.340 -0.009 0.000 0.222 44 L C 0.979 177.981 176.870 0.221 0.000 1.096 44 L CA 0.440 55.349 54.840 0.115 0.000 0.857 44 L CB 0.203 42.230 42.059 -0.053 0.000 1.026 44 L HN 0.476 nan 8.230 nan 0.000 0.469 45 I N -3.446 117.207 120.570 0.139 0.000 3.108 45 I HA 0.408 4.573 4.170 -0.009 0.000 0.312 45 I C -0.747 175.348 176.117 -0.036 0.000 1.095 45 I CA -0.994 60.311 61.300 0.008 0.000 1.000 45 I CB 1.912 39.835 38.000 -0.128 0.000 1.229 45 I HN -0.261 nan 8.210 nan 0.000 0.454 46 L N 2.334 123.486 121.223 -0.117 0.000 2.350 46 L HA 0.829 5.164 4.340 -0.009 0.000 0.275 46 L C 0.380 177.142 176.870 -0.181 0.000 1.099 46 L CA -0.264 54.401 54.840 -0.291 0.000 0.808 46 L CB 1.104 42.790 42.059 -0.623 0.000 1.149 46 L HN 0.985 nan 8.230 nan 0.000 0.442 47 G N 1.560 110.242 108.800 -0.196 0.000 2.547 47 G HA2 0.492 4.447 3.960 -0.009 0.000 0.291 47 G HA3 0.492 4.447 3.960 -0.009 0.000 0.291 47 G C -1.557 173.024 174.900 -0.531 0.000 1.471 47 G CA -0.629 44.334 45.100 -0.229 0.000 0.798 47 G HN 0.300 nan 8.290 nan 0.000 0.504 48 F N -0.617 119.188 119.950 -0.242 0.000 2.461 48 F HA 0.448 4.970 4.527 -0.009 0.000 0.337 48 F C 0.992 176.827 175.800 0.058 0.000 1.079 48 F CA -0.817 56.946 58.000 -0.395 0.000 1.032 48 F CB 1.641 40.146 39.000 -0.825 0.000 1.327 48 F HN 0.326 nan 8.300 nan 0.000 0.491 49 D N -0.462 120.092 120.400 0.257 0.000 2.398 49 D HA 0.100 4.734 4.640 -0.009 0.000 0.210 49 D C -0.302 176.073 176.300 0.125 0.000 1.094 49 D CA 0.514 54.690 54.000 0.293 0.000 0.839 49 D CB 0.590 41.529 40.800 0.233 0.000 0.963 49 D HN 0.413 nan 8.370 nan 0.000 0.506 50 S N -1.341 114.217 115.700 -0.236 0.000 2.587 50 S HA 0.541 5.006 4.470 -0.009 0.000 0.269 50 S C 0.754 174.904 174.600 -0.750 0.000 1.154 50 S CA -0.337 57.295 58.200 -0.947 0.000 0.824 50 S CB 1.743 64.663 63.200 -0.467 0.000 1.118 50 S HN -0.104 nan 8.310 nan 0.000 0.462 51 A N 1.574 123.873 122.820 -0.868 0.000 1.883 51 A HA -0.082 4.233 4.320 -0.009 0.000 0.217 51 A C 2.004 179.534 177.584 -0.089 0.000 1.186 51 A CA 2.119 54.013 52.037 -0.238 0.000 0.624 51 A CB -1.162 17.758 19.000 -0.133 0.000 0.822 51 A HN 0.890 nan 8.150 nan 0.000 0.444 52 K N -0.454 119.840 120.400 -0.177 0.000 2.089 52 K HA -0.235 4.079 4.320 -0.009 0.000 0.210 52 K C 2.018 178.486 176.600 -0.220 0.000 1.048 52 K CA 1.945 58.136 56.287 -0.160 0.000 0.926 52 K CB -0.187 32.214 32.500 -0.165 0.000 0.714 52 K HN 0.678 nan 8.250 nan 0.000 0.448 53 E N -0.835 119.172 120.200 -0.321 0.000 2.058 53 E HA -0.223 4.122 4.350 -0.009 0.000 0.194 53 E C 1.946 178.101 176.600 -0.741 0.000 0.997 53 E CA 1.603 57.615 56.400 -0.646 0.000 0.801 53 E CB -0.155 29.027 29.700 -0.863 0.000 0.746 53 E HN 0.410 nan 8.360 nan 0.000 0.450 54 Y N 0.704 120.822 120.300 -0.304 0.000 2.224 54 Y HA -0.186 4.358 4.550 -0.009 0.000 0.289 54 Y C 2.231 178.052 175.900 -0.133 0.000 1.146 54 Y CA 0.894 58.951 58.100 -0.071 0.000 1.182 54 Y CB -0.074 38.474 38.460 0.147 0.000 0.983 54 Y HN 0.023 nan 8.280 nan 0.000 0.524 55 L N -0.624 120.607 121.223 0.014 0.000 2.056 55 L HA -0.197 4.138 4.340 -0.009 0.000 0.207 55 L C 2.221 179.026 176.870 -0.108 0.000 1.078 55 L CA 1.485 56.300 54.840 -0.042 0.000 0.749 55 L CB -0.374 41.657 42.059 -0.047 0.000 0.901 55 L HN 0.214 nan 8.230 nan 0.000 0.433 56 E N -0.216 119.875 120.200 -0.181 0.000 2.112 56 E HA -0.140 4.205 4.350 -0.009 0.000 0.190 56 E C 2.095 178.547 176.600 -0.246 0.000 0.979 56 E CA 0.929 57.207 56.400 -0.204 0.000 0.814 56 E CB 0.321 29.875 29.700 -0.243 0.000 0.762 56 E HN 0.362 nan 8.360 nan 0.000 0.460 57 K N -0.638 119.530 120.400 -0.387 0.000 2.161 57 K HA 0.055 4.369 4.320 -0.009 0.000 0.205 57 K C -0.033 176.450 176.600 -0.195 0.000 1.035 57 K CA 0.683 56.731 56.287 -0.397 0.000 0.970 57 K CB 0.512 32.547 32.500 -0.776 0.000 0.866 57 K HN -0.099 nan 8.250 nan 0.000 0.461 58 D N -1.355 118.992 120.400 -0.089 0.000 2.688 58 D HA 0.223 4.858 4.640 -0.009 0.000 0.210 58 D C -0.751 175.682 176.300 0.223 0.000 1.333 58 D CA -0.290 53.765 54.000 0.093 0.000 0.920 58 D CB 1.638 42.536 40.800 0.164 0.000 1.554 58 D HN 0.088 nan 8.370 nan 0.000 0.579 59 A N 3.092 125.939 122.820 0.045 0.000 2.206 59 A HA 0.029 4.344 4.320 -0.009 0.000 0.211 59 A C 1.039 178.648 177.584 0.041 0.000 1.158 59 A CA 0.692 52.773 52.037 0.074 0.000 0.761 59 A CB -0.435 18.565 19.000 0.001 0.000 0.801 59 A HN 0.654 nan 8.150 nan 0.000 0.473 60 Y N -0.028 120.375 120.300 0.171 0.000 2.397 60 Y HA 0.069 4.614 4.550 -0.009 0.000 0.292 60 Y C -1.395 174.528 175.900 0.038 0.000 1.115 60 Y CA -0.624 57.428 58.100 -0.082 0.000 1.208 60 Y CB -1.026 37.164 38.460 -0.451 0.000 1.046 60 Y HN 0.143 nan 8.280 nan 0.000 0.552 61 P HA -0.053 nan 4.420 nan 0.000 0.255 61 P C 0.803 178.325 177.300 0.371 0.000 1.161 61 P CA 2.294 65.727 63.100 0.555 0.000 0.768 61 P CB 0.078 32.081 31.700 0.505 0.000 0.746 62 G N 2.378 111.344 108.800 0.276 0.000 2.212 62 G HA2 -0.251 3.704 3.960 -0.009 0.000 0.266 62 G HA3 -0.251 3.704 3.960 -0.009 0.000 0.266 62 G C 0.504 175.454 174.900 0.084 0.000 0.978 62 G CA 0.101 45.275 45.100 0.123 0.000 0.632 62 G HN 0.855 nan 8.290 nan 0.000 0.537 63 A N -0.107 122.777 122.820 0.108 0.000 2.332 63 A HA 0.680 4.995 4.320 -0.009 0.000 0.258 63 A C 0.665 178.308 177.584 0.098 0.000 1.087 63 A CA 0.988 53.063 52.037 0.063 0.000 0.802 63 A CB 0.449 19.525 19.000 0.126 0.000 1.042 63 A HN 0.682 nan 8.150 nan 0.000 0.489 64 T N 1.505 116.079 114.554 0.034 0.000 2.749 64 T HA 0.465 4.810 4.350 -0.009 0.000 0.295 64 T C 0.072 174.852 174.700 0.134 0.000 0.936 64 T CA 0.008 62.155 62.100 0.077 0.000 1.060 64 T CB 0.060 68.873 68.868 -0.091 0.000 0.904 64 T HN 1.022 nan 8.240 nan 0.000 0.500 65 V N 1.441 121.400 119.914 0.076 0.000 2.715 65 V HA 1.095 5.210 4.120 -0.009 0.000 0.310 65 V C 0.252 176.342 176.094 -0.006 0.000 1.054 65 V CA -0.425 61.884 62.300 0.015 0.000 0.928 65 V CB 1.350 33.007 31.823 -0.277 0.000 1.007 65 V HN 1.063 nan 8.190 nan 0.000 0.437 66 G N 3.010 111.830 108.800 0.034 0.000 2.323 66 G HA2 0.425 4.380 3.960 -0.009 0.000 0.291 66 G HA3 0.425 4.380 3.960 -0.009 0.000 0.291 66 G C -2.966 171.885 174.900 -0.081 0.000 1.278 66 G CA 0.076 45.118 45.100 -0.097 0.000 0.860 66 G HN 0.452 nan 8.290 nan 0.000 0.504 67 P HA 0.084 nan 4.420 nan 0.000 0.222 67 P C 0.821 177.834 177.300 -0.477 0.000 1.147 67 P CA 1.721 64.578 63.100 -0.405 0.000 0.790 67 P CB 0.015 31.479 31.700 -0.394 0.000 0.780 68 T N -2.813 111.619 114.554 -0.203 0.000 2.809 68 T HA 0.745 5.090 4.350 -0.009 0.000 0.284 68 T C -0.283 174.407 174.700 -0.018 0.000 0.992 68 T CA -1.073 60.972 62.100 -0.093 0.000 0.957 68 T CB 1.826 70.751 68.868 0.096 0.000 0.942 68 T HN 0.002 nan 8.240 nan 0.000 0.439 69 A N 2.635 125.427 122.820 -0.047 0.000 2.331 69 A HA 0.924 5.239 4.320 -0.009 0.000 0.283 69 A C 1.052 178.700 177.584 0.106 0.000 1.142 69 A CA 0.287 52.379 52.037 0.092 0.000 0.812 69 A CB -0.338 18.656 19.000 -0.009 0.000 1.074 69 A HN 2.224 nan 8.150 nan 0.000 0.497 70 G N 1.437 110.335 108.800 0.164 0.000 2.549 70 G HA2 -0.019 3.935 3.960 -0.009 0.000 0.404 70 G HA3 -0.019 3.935 3.960 -0.009 0.000 0.404 70 G C -0.640 174.133 174.900 -0.211 0.000 1.292 70 G CA -0.675 44.359 45.100 -0.109 0.000 0.935 70 G HN 0.967 nan 8.290 nan 0.000 0.512 71 R N -0.686 119.705 120.500 -0.182 0.000 2.312 71 R HA 0.629 4.964 4.340 -0.009 0.000 0.311 71 R C -0.185 176.066 176.300 -0.081 0.000 1.004 71 R CA -0.578 55.435 56.100 -0.145 0.000 0.902 71 R CB 1.323 31.535 30.300 -0.146 0.000 1.073 71 R HN 0.419 nan 8.270 nan 0.000 0.457 72 I N 2.760 123.296 120.570 -0.055 0.000 2.355 72 I HA 0.176 4.341 4.170 -0.009 0.000 0.288 72 I C 0.298 176.393 176.117 -0.036 0.000 0.999 72 I CA -0.721 60.558 61.300 -0.034 0.000 1.163 72 I CB 1.496 39.487 38.000 -0.016 0.000 1.316 72 I HN 0.400 nan 8.210 nan 0.000 0.454 73 K N 6.578 126.956 120.400 -0.036 0.000 2.491 73 K HA -0.086 4.229 4.320 -0.009 0.000 0.279 73 K C 0.045 176.630 176.600 -0.025 0.000 1.026 73 K CA 0.530 56.798 56.287 -0.033 0.000 1.070 73 K CB 0.264 32.745 32.500 -0.031 0.000 0.887 73 K HN 0.627 nan 8.250 nan 0.000 0.481 74 D N 2.934 123.320 120.400 -0.023 0.000 3.077 74 D HA -0.199 4.436 4.640 -0.009 0.000 0.217 74 D C 0.645 176.934 176.300 -0.019 0.000 1.162 74 D CA 1.519 55.508 54.000 -0.019 0.000 0.943 74 D CB -1.379 39.411 40.800 -0.017 0.000 1.122 74 D HN 1.037 nan 8.370 nan 0.000 0.413 75 G N 0.014 108.800 108.800 -0.023 0.000 2.187 75 G HA2 -0.330 3.624 3.960 -0.009 0.000 0.261 75 G HA3 -0.330 3.624 3.960 -0.009 0.000 0.261 75 G C 0.225 175.103 174.900 -0.037 0.000 1.000 75 G CA 0.597 45.678 45.100 -0.031 0.000 0.718 75 G HN 0.528 nan 8.290 nan 0.000 0.519 76 L N 0.957 122.166 121.223 -0.024 0.000 2.265 76 L HA 0.652 4.987 4.340 -0.009 0.000 0.289 76 L C 0.592 177.463 176.870 0.001 0.000 1.033 76 L CA -1.004 53.831 54.840 -0.009 0.000 0.814 76 L CB 1.313 43.368 42.059 -0.007 0.000 1.203 76 L HN 0.215 nan 8.230 nan 0.000 0.423 77 V N 1.620 121.547 119.914 0.022 0.000 3.046 77 V HA 0.608 4.723 4.120 -0.009 0.000 0.316 77 V C -0.766 175.385 176.094 0.094 0.000 1.104 77 V CA -1.079 61.242 62.300 0.035 0.000 1.006 77 V CB 2.046 33.870 31.823 0.003 0.000 1.058 77 V HN 0.684 nan 8.190 nan 0.000 0.440 78 K N 1.722 122.172 120.400 0.085 0.000 2.323 78 K HA 0.781 5.095 4.320 -0.009 0.000 0.259 78 K C -1.546 175.130 176.600 0.127 0.000 0.947 78 K CA -0.598 55.762 56.287 0.121 0.000 0.819 78 K CB 1.700 34.241 32.500 0.068 0.000 1.109 78 K HN 0.788 nan 8.250 nan 0.000 0.429 79 I N 3.164 123.861 120.570 0.211 0.000 2.466 79 I HA 0.093 4.258 4.170 -0.009 0.000 0.289 79 I C -0.140 176.069 176.117 0.154 0.000 1.026 79 I CA -0.478 60.890 61.300 0.114 0.000 1.078 79 I CB 2.039 39.998 38.000 -0.069 0.000 1.249 79 I HN 0.876 nan 8.210 nan 0.000 0.429 80 S N 3.481 119.234 115.700 0.087 0.000 3.559 80 S HA -0.218 4.247 4.470 -0.009 0.000 0.369 80 S C 1.049 175.695 174.600 0.077 0.000 0.987 80 S CA 0.598 58.843 58.200 0.075 0.000 1.187 80 S CB -2.057 61.185 63.200 0.070 0.000 0.914 80 S HN 1.864 nan 8.310 nan 0.000 0.480 81 G N -0.340 108.502 108.800 0.069 0.000 2.184 81 G HA2 -0.358 3.597 3.960 -0.009 0.000 0.264 81 G HA3 -0.358 3.597 3.960 -0.009 0.000 0.264 81 G C -0.113 174.816 174.900 0.048 0.000 0.975 81 G CA 0.855 45.984 45.100 0.049 0.000 0.642 81 G HN 1.014 nan 8.290 nan 0.000 0.536 82 K N 0.751 121.205 120.400 0.089 0.000 2.207 82 K HA 0.444 4.759 4.320 -0.009 0.000 0.255 82 K C -1.056 175.577 176.600 0.055 0.000 0.941 82 K CA -0.806 55.498 56.287 0.028 0.000 0.825 82 K CB 0.796 33.284 32.500 -0.020 0.000 1.119 82 K HN 0.027 nan 8.250 nan 0.000 0.430 83 D N 2.250 122.609 120.400 -0.069 0.000 2.304 83 D HA 0.198 4.833 4.640 -0.009 0.000 0.250 83 D C -0.949 175.240 176.300 -0.186 0.000 1.107 83 D CA 0.393 54.373 54.000 -0.034 0.000 0.885 83 D CB 0.520 41.285 40.800 -0.058 0.000 1.192 83 D HN 0.296 nan 8.370 nan 0.000 0.436 84 Y N 0.665 120.938 120.300 -0.045 0.000 2.442 84 Y HA 0.438 4.987 4.550 -0.002 0.000 0.344 84 Y C -0.045 175.805 175.900 -0.084 0.000 0.976 84 Y CA -0.904 57.158 58.100 -0.063 0.000 1.040 84 Y CB 1.415 39.828 38.460 -0.079 0.000 1.228 84 Y HN 0.140 nan 8.280 nan 0.000 0.451 85 I N 4.585 125.185 120.570 0.049 0.000 2.312 85 I HA 0.306 4.471 4.170 -0.009 0.000 0.290 85 I C -0.503 175.593 176.117 -0.034 0.000 1.008 85 I CA -0.134 61.163 61.300 -0.005 0.000 1.226 85 I CB 0.597 38.588 38.000 -0.016 0.000 1.371 85 I HN 0.365 nan 8.210 nan 0.000 0.468 86 L N 5.062 126.227 121.223 -0.096 0.000 2.439 86 L HA 0.316 4.651 4.340 -0.009 0.000 0.259 86 L C 0.962 177.797 176.870 -0.058 0.000 1.129 86 L CA -0.686 54.050 54.840 -0.172 0.000 0.803 86 L CB 0.387 42.264 42.059 -0.303 0.000 1.161 86 L HN 0.638 nan 8.230 nan 0.000 0.462 87 N N 1.302 119.997 118.700 -0.009 0.000 2.356 87 N HA -0.065 4.670 4.740 -0.009 0.000 0.252 87 N C -0.945 174.589 175.510 0.039 0.000 1.241 87 N CA 0.268 53.342 53.050 0.041 0.000 0.861 87 N CB 0.554 39.097 38.487 0.093 0.000 1.075 87 N HN 0.517 nan 8.380 nan 0.000 0.461 88 Q N 1.902 121.722 119.800 0.032 0.000 2.347 88 Q HA 0.196 4.531 4.340 -0.009 0.000 0.262 88 Q C 0.033 176.057 176.000 0.039 0.000 0.980 88 Q CA -0.642 55.177 55.803 0.026 0.000 0.867 88 Q CB 0.954 29.699 28.738 0.011 0.000 1.242 88 Q HN 0.641 nan 8.270 nan 0.000 0.453 89 N N 1.817 120.545 118.700 0.048 0.000 2.194 89 N HA 0.005 4.739 4.740 -0.009 0.000 0.231 89 N C -0.628 174.913 175.510 0.051 0.000 1.247 89 N CA -0.084 53.003 53.050 0.061 0.000 0.884 89 N CB 0.909 39.455 38.487 0.099 0.000 1.146 89 N HN 0.554 nan 8.380 nan 0.000 0.516 90 E N 0.726 120.943 120.200 0.027 0.000 2.874 90 E HA 0.394 4.739 4.350 -0.009 0.000 0.320 90 E C 0.084 176.687 176.600 0.005 0.000 1.141 90 E CA -0.037 56.373 56.400 0.017 0.000 0.774 90 E CB 0.075 29.773 29.700 -0.004 0.000 1.542 90 E HN 0.291 nan 8.360 nan 0.000 0.380 91 G N 4.432 113.239 108.800 0.012 0.000 2.547 91 G HA2 -0.271 3.683 3.960 -0.009 0.000 0.271 91 G HA3 -0.271 3.683 3.960 -0.009 0.000 0.271 91 G C -1.823 173.078 174.900 0.003 0.000 1.209 91 G CA 0.018 45.121 45.100 0.006 0.000 0.959 91 G HN 0.480 nan 8.290 nan 0.000 0.563 92 P HA 0.196 nan 4.420 nan 0.000 0.249 92 P C 0.525 177.819 177.300 -0.011 0.000 1.229 92 P CA 0.676 63.772 63.100 -0.006 0.000 0.788 92 P CB 0.336 32.030 31.700 -0.009 0.000 1.072 93 Q N -0.198 119.594 119.800 -0.015 0.000 2.227 93 Q HA 0.369 4.704 4.340 -0.009 0.000 0.245 93 Q C -0.119 175.871 176.000 -0.015 0.000 0.926 93 Q CA 0.280 56.069 55.803 -0.024 0.000 0.895 93 Q CB 0.558 29.270 28.738 -0.044 0.000 1.230 93 Q HN -0.177 nan 8.270 nan 0.000 0.450 94 T N 2.542 117.086 114.554 -0.016 0.000 2.738 94 T HA 0.442 4.787 4.350 -0.009 0.000 0.298 94 T C -1.021 173.669 174.700 -0.016 0.000 0.962 94 T CA -0.457 61.649 62.100 0.010 0.000 0.972 94 T CB 0.065 68.944 68.868 0.018 0.000 0.928 94 T HN 0.312 nan 8.240 nan 0.000 0.474 95 L N 5.672 126.877 121.223 -0.030 0.000 2.287 95 L HA 0.448 4.783 4.340 -0.009 0.000 0.287 95 L C 0.099 176.904 176.870 -0.108 0.000 1.022 95 L CA -0.036 54.699 54.840 -0.175 0.000 0.814 95 L CB 0.051 41.981 42.059 -0.215 0.000 1.217 95 L HN 0.692 nan 8.230 nan 0.000 0.420 96 H N 4.331 123.386 119.070 -0.025 0.000 2.626 96 H HA -0.167 4.384 4.556 -0.008 0.000 0.317 96 H C 1.272 176.662 175.328 0.103 0.000 1.140 96 H CA 0.961 57.002 56.048 -0.013 0.000 1.134 96 H CB -1.427 28.261 29.762 -0.123 0.000 1.486 96 H HN 1.137 nan 8.280 nan 0.000 0.417 97 G N -1.917 107.025 108.800 0.238 0.000 2.179 97 G HA2 0.066 4.021 3.960 -0.009 0.000 0.260 97 G HA3 0.066 4.021 3.960 -0.009 0.000 0.260 97 G C 1.029 176.128 174.900 0.332 0.000 0.977 97 G CA 1.028 46.296 45.100 0.280 0.000 0.641 97 G HN 1.829 nan 8.290 nan 0.000 0.533 98 G N -0.621 108.335 108.800 0.261 0.000 2.685 98 G HA2 0.349 4.304 3.960 -0.009 0.000 0.387 98 G HA3 0.349 4.304 3.960 -0.009 0.000 0.387 98 G C -0.082 174.954 174.900 0.227 0.000 1.324 98 G CA 0.551 45.781 45.100 0.216 0.000 0.878 98 G HN 2.019 nan 8.290 nan 0.000 0.527 99 E N 0.254 120.557 120.200 0.171 0.000 2.404 99 E HA 0.460 4.805 4.350 -0.009 0.000 0.261 99 E C 0.144 176.820 176.600 0.128 0.000 1.074 99 E CA 0.338 56.830 56.400 0.153 0.000 0.917 99 E CB 0.522 30.282 29.700 0.099 0.000 0.965 99 E HN 0.623 nan 8.360 nan 0.000 0.433 100 E N -0.217 120.033 120.200 0.083 0.000 2.403 100 E HA -0.214 4.131 4.350 -0.009 0.000 0.241 100 E C -0.368 176.231 176.600 -0.002 0.000 1.201 100 E CA 0.995 57.390 56.400 -0.008 0.000 0.721 100 E CB -1.831 27.872 29.700 0.005 0.000 1.245 100 E HN 0.547 nan 8.360 nan 0.000 0.392 101 S N -0.455 115.292 115.700 0.078 0.000 2.625 101 S HA 0.318 4.783 4.470 -0.009 0.000 0.258 101 S C 1.988 176.633 174.600 0.075 0.000 1.256 101 S CA 0.044 58.335 58.200 0.151 0.000 0.983 101 S CB 0.452 63.848 63.200 0.326 0.000 1.032 101 S HN 0.428 nan 8.310 nan 0.000 0.572 102 I N 0.949 121.637 120.570 0.196 0.000 2.657 102 I HA -0.147 4.018 4.170 -0.009 0.000 0.261 102 I C 1.724 178.063 176.117 0.370 0.000 1.212 102 I CA 1.747 63.192 61.300 0.242 0.000 1.453 102 I CB -0.781 37.402 38.000 0.305 0.000 1.092 102 I HN 0.711 nan 8.210 nan 0.000 0.452 103 H N 1.167 120.367 119.070 0.217 0.000 2.547 103 H HA 0.079 4.630 4.556 -0.009 0.000 0.266 103 H C 1.560 176.945 175.328 0.096 0.000 0.988 103 H CA 1.098 57.240 56.048 0.156 0.000 1.147 103 H CB -0.777 29.048 29.762 0.105 0.000 1.365 103 H HN 0.553 nan 8.280 nan 0.000 0.589 104 T N -2.163 112.168 114.554 -0.372 0.000 3.054 104 T HA 0.210 4.555 4.350 -0.009 0.000 0.255 104 T C 0.488 175.152 174.700 -0.059 0.000 1.035 104 T CA -0.648 61.292 62.100 -0.268 0.000 0.941 104 T CB 0.604 69.247 68.868 -0.374 0.000 1.026 104 T HN -0.042 nan 8.240 nan 0.000 0.533 105 K N 1.307 121.736 120.400 0.048 0.000 2.123 105 K HA 0.540 4.855 4.320 -0.009 0.000 0.248 105 K C -0.518 176.227 176.600 0.241 0.000 0.969 105 K CA -0.893 55.443 56.287 0.082 0.000 0.882 105 K CB 1.755 34.248 32.500 -0.013 0.000 1.080 105 K HN 0.231 nan 8.250 nan 0.000 0.441 106 L N 2.242 123.576 121.223 0.186 0.000 2.260 106 L HA 0.257 4.592 4.340 -0.009 0.000 0.289 106 L C -0.495 176.570 176.870 0.324 0.000 1.057 106 L CA -0.735 54.266 54.840 0.269 0.000 0.811 106 L CB 0.328 42.495 42.059 0.179 0.000 1.184 106 L HN 0.356 nan 8.230 nan 0.000 0.429 107 W N 2.141 123.532 121.300 0.152 0.000 2.283 107 W HA 0.380 5.035 4.660 -0.008 0.000 0.341 107 W C 0.800 177.490 176.519 0.285 0.000 1.206 107 W CA -0.520 56.950 57.345 0.208 0.000 1.294 107 W CB 0.932 30.559 29.460 0.279 0.000 1.154 107 W HN 0.402 nan 8.180 nan 0.000 0.613 108 T N -0.257 114.560 114.554 0.440 0.000 2.902 108 T HA 0.706 5.051 4.350 -0.009 0.000 0.280 108 T C -0.989 173.949 174.700 0.396 0.000 0.992 108 T CA -0.430 61.851 62.100 0.302 0.000 1.015 108 T CB 1.232 70.170 68.868 0.117 0.000 1.044 108 T HN 0.454 nan 8.240 nan 0.000 0.520 109 Y N -2.236 118.110 120.300 0.076 0.000 2.656 109 Y HA 0.784 5.329 4.550 -0.009 0.000 0.334 109 Y C -1.306 174.519 175.900 -0.124 0.000 1.179 109 Y CA -1.271 56.752 58.100 -0.128 0.000 1.050 109 Y CB 1.387 39.532 38.460 -0.525 0.000 1.308 109 Y HN 0.736 nan 8.280 nan 0.000 0.456 110 E N 1.427 121.585 120.200 -0.069 0.000 2.292 110 E HA 0.598 4.943 4.350 -0.009 0.000 0.272 110 E C -1.700 174.915 176.600 0.025 0.000 0.881 110 E CA -1.210 55.143 56.400 -0.079 0.000 0.754 110 E CB 3.269 32.929 29.700 -0.066 0.000 1.201 110 E HN 0.551 nan 8.360 nan 0.000 0.425 111 V N 2.127 122.073 119.914 0.053 0.000 2.472 111 V HA 0.402 4.517 4.120 -0.009 0.000 0.290 111 V C -0.238 175.868 176.094 0.019 0.000 1.037 111 V CA -0.292 62.038 62.300 0.049 0.000 0.908 111 V CB 1.772 33.651 31.823 0.093 0.000 0.985 111 V HN 0.689 nan 8.190 nan 0.000 0.454 112 T N 3.183 117.745 114.554 0.014 0.000 2.847 112 T HA 0.255 4.600 4.350 -0.009 0.000 0.291 112 T C -0.799 173.914 174.700 0.022 0.000 0.998 112 T CA -0.392 61.715 62.100 0.013 0.000 0.967 112 T CB 1.059 69.930 68.868 0.006 0.000 0.954 112 T HN 0.716 nan 8.240 nan 0.000 0.441 113 D N 3.394 123.808 120.400 0.022 0.000 2.396 113 D HA 0.245 4.880 4.640 -0.009 0.000 0.225 113 D C 0.646 176.957 176.300 0.018 0.000 1.121 113 D CA -0.495 53.520 54.000 0.026 0.000 0.853 113 D CB 0.807 41.623 40.800 0.026 0.000 1.043 113 D HN 0.443 nan 8.370 nan 0.000 0.500 114 L N 2.930 124.163 121.223 0.017 0.000 2.607 114 L HA 0.290 4.625 4.340 -0.009 0.000 0.228 114 L C 1.730 178.603 176.870 0.005 0.000 1.123 114 L CA 0.216 55.061 54.840 0.009 0.000 0.890 114 L CB -0.076 41.987 42.059 0.006 0.000 1.103 114 L HN 0.711 nan 8.230 nan 0.000 0.468 115 G N 0.647 109.452 108.800 0.008 0.000 4.045 115 G HA2 -0.374 3.581 3.960 -0.009 0.000 0.261 115 G HA3 -0.374 3.581 3.960 -0.009 0.000 0.261 115 G C 0.969 175.866 174.900 -0.005 0.000 1.772 115 G CA 0.313 45.414 45.100 0.003 0.000 1.264 115 G HN 0.222 nan 8.290 nan 0.000 0.609 116 A N 0.969 123.781 122.820 -0.014 0.000 2.067 116 A HA 0.450 4.765 4.320 -0.009 0.000 0.219 116 A C 1.050 178.610 177.584 -0.040 0.000 1.158 116 A CA 2.340 54.358 52.037 -0.030 0.000 0.661 116 A CB -0.159 18.822 19.000 -0.033 0.000 0.801 116 A HN 0.807 nan 8.150 nan 0.000 0.452 117 E N -0.509 119.682 120.200 -0.015 0.000 2.248 117 E HA 0.537 4.882 4.350 -0.009 0.000 0.267 117 E C -1.841 174.779 176.600 0.034 0.000 0.877 117 E CA -0.562 55.840 56.400 0.004 0.000 0.759 117 E CB 2.107 31.811 29.700 0.006 0.000 1.182 117 E HN -0.013 nan 8.360 nan 0.000 0.418 118 V N 4.100 124.058 119.914 0.073 0.000 2.495 118 V HA 0.332 4.446 4.120 -0.009 0.000 0.298 118 V C -0.606 175.546 176.094 0.096 0.000 1.031 118 V CA -0.763 61.588 62.300 0.085 0.000 0.871 118 V CB 1.605 33.489 31.823 0.101 0.000 0.988 118 V HN 0.699 nan 8.190 nan 0.000 0.432 119 Q N 2.994 122.826 119.800 0.053 0.000 2.309 119 Q HA 0.752 5.087 4.340 -0.009 0.000 0.264 119 Q C -1.317 174.669 176.000 -0.023 0.000 1.008 119 Q CA -0.827 54.992 55.803 0.027 0.000 0.853 119 Q CB 2.938 31.686 28.738 0.016 0.000 1.314 119 Q HN 0.553 nan 8.270 nan 0.000 0.448 120 V N 2.254 122.110 119.914 -0.097 0.000 2.349 120 V HA 0.299 4.414 4.120 -0.009 0.000 0.284 120 V C -0.447 175.445 176.094 -0.336 0.000 1.014 120 V CA -0.728 61.415 62.300 -0.262 0.000 0.826 120 V CB 1.250 32.832 31.823 -0.403 0.000 1.009 120 V HN 0.611 nan 8.190 nan 0.000 0.431 121 K N 4.862 125.104 120.400 -0.263 0.000 2.264 121 K HA 0.534 4.849 4.320 -0.009 0.000 0.277 121 K C -1.312 175.198 176.600 -0.150 0.000 1.067 121 K CA -0.396 55.812 56.287 -0.133 0.000 0.900 121 K CB 0.542 33.028 32.500 -0.024 0.000 1.124 121 K HN 0.464 nan 8.250 nan 0.000 0.469 122 F N 1.255 121.270 119.950 0.108 0.000 2.404 122 F HA 0.305 4.827 4.527 -0.009 0.000 0.339 122 F C 0.517 176.590 175.800 0.455 0.000 1.105 122 F CA -0.401 57.756 58.000 0.263 0.000 1.087 122 F CB 1.940 40.967 39.000 0.044 0.000 1.143 122 F HN 0.279 nan 8.300 nan 0.000 0.491 123 S N 3.206 119.318 115.700 0.687 0.000 2.526 123 S HA 0.810 5.275 4.470 -0.009 0.000 0.293 123 S C -1.636 173.052 174.600 0.146 0.000 1.092 123 S CA -0.573 57.874 58.200 0.413 0.000 0.980 123 S CB 2.002 65.318 63.200 0.193 0.000 1.048 123 S HN 0.482 nan 8.310 nan 0.000 0.483 124 L N 2.721 123.805 121.223 -0.232 0.000 2.505 124 L HA 0.647 4.982 4.340 -0.009 0.000 0.259 124 L C -1.607 175.049 176.870 -0.357 0.000 0.952 124 L CA -0.422 54.072 54.840 -0.576 0.000 0.840 124 L CB 1.938 43.071 42.059 -1.543 0.000 1.358 124 L HN 0.471 nan 8.230 nan 0.000 0.409 125 V N 2.932 122.690 119.914 -0.261 0.000 2.370 125 V HA 0.556 4.670 4.120 -0.009 0.000 0.279 125 V C 0.044 176.033 176.094 -0.174 0.000 1.029 125 V CA -0.368 61.827 62.300 -0.175 0.000 0.870 125 V CB 1.575 33.331 31.823 -0.111 0.000 0.984 125 V HN 0.807 nan 8.190 nan 0.000 0.451 126 S N 5.061 120.671 115.700 -0.150 0.000 2.420 126 S HA 0.378 4.842 4.470 -0.009 0.000 0.313 126 S C 0.080 174.638 174.600 -0.070 0.000 1.079 126 S CA -0.778 57.354 58.200 -0.113 0.000 1.104 126 S CB -0.074 63.061 63.200 -0.107 0.000 0.969 126 S HN 0.810 nan 8.310 nan 0.000 0.471 127 N N 3.604 122.275 118.700 -0.048 0.000 2.395 127 N HA 0.050 4.785 4.740 -0.009 0.000 0.246 127 N C -0.386 175.124 175.510 -0.000 0.000 1.246 127 N CA 0.194 53.230 53.050 -0.024 0.000 0.879 127 N CB 0.303 38.781 38.487 -0.015 0.000 1.098 127 N HN 0.727 nan 8.380 nan 0.000 0.444 128 D N 0.530 120.931 120.400 0.001 0.000 2.493 128 D HA 0.195 4.830 4.640 -0.009 0.000 0.240 128 D C 1.214 177.538 176.300 0.040 0.000 1.142 128 D CA 1.475 55.487 54.000 0.019 0.000 0.872 128 D CB 0.100 40.908 40.800 0.013 0.000 1.173 128 D HN 0.679 nan 8.370 nan 0.000 0.467 129 G N 2.523 111.362 108.800 0.065 0.000 2.199 129 G HA2 -0.279 3.676 3.960 -0.009 0.000 0.254 129 G HA3 -0.279 3.676 3.960 -0.009 0.000 0.254 129 G C 0.562 175.521 174.900 0.098 0.000 0.982 129 G CA 0.340 45.488 45.100 0.080 0.000 0.632 129 G HN 0.725 nan 8.290 nan 0.000 0.529 130 T N 1.848 116.464 114.554 0.103 0.000 2.792 130 T HA 0.322 4.666 4.350 -0.009 0.000 0.286 130 T C 1.041 175.869 174.700 0.214 0.000 0.970 130 T CA 0.971 63.139 62.100 0.114 0.000 1.187 130 T CB 0.179 69.090 68.868 0.071 0.000 0.915 130 T HN 0.594 nan 8.240 nan 0.000 0.529 131 N N 2.041 120.843 118.700 0.169 0.000 2.708 131 N HA -0.231 4.503 4.740 -0.009 0.000 0.251 131 N C 1.134 176.726 175.510 0.137 0.000 1.123 131 N CA 1.838 55.006 53.050 0.197 0.000 0.739 131 N CB -1.362 37.304 38.487 0.299 0.000 1.113 131 N HN 1.164 nan 8.380 nan 0.000 0.561 132 G N -2.891 105.966 108.800 0.096 0.000 2.175 132 G HA2 -0.346 3.609 3.960 -0.009 0.000 0.244 132 G HA3 -0.346 3.609 3.960 -0.009 0.000 0.244 132 G C -0.147 174.725 174.900 -0.046 0.000 0.982 132 G CA 0.220 45.323 45.100 0.006 0.000 0.641 132 G HN 0.410 nan 8.290 nan 0.000 0.527 133 Y N 1.898 122.209 120.300 0.018 0.000 2.335 133 Y HA 0.479 5.025 4.550 -0.006 0.000 0.331 133 Y C -1.732 174.133 175.900 -0.057 0.000 1.094 133 Y CA -2.245 55.836 58.100 -0.032 0.000 1.253 133 Y CB 0.913 39.370 38.460 -0.005 0.000 1.203 133 Y HN -0.021 nan 8.280 nan 0.000 0.508 134 P HA 0.231 nan 4.420 nan 0.000 0.271 134 P C 0.124 177.428 177.300 0.007 0.000 1.216 134 P CA 0.165 63.247 63.100 -0.030 0.000 0.776 134 P CB 1.307 32.916 31.700 -0.152 0.000 0.881 135 G N 1.808 110.609 108.800 0.002 0.000 2.871 135 G HA2 0.456 4.410 3.960 -0.009 0.000 0.282 135 G HA3 0.456 4.410 3.960 -0.009 0.000 0.282 135 G C -1.094 173.792 174.900 -0.022 0.000 1.212 135 G CA -0.769 44.319 45.100 -0.019 0.000 0.812 135 G HN 0.551 nan 8.290 nan 0.000 0.547 136 K N -0.555 119.827 120.400 -0.031 0.000 2.168 136 K HA 0.574 4.889 4.320 -0.009 0.000 0.258 136 K C -0.772 175.780 176.600 -0.079 0.000 1.010 136 K CA -0.260 55.999 56.287 -0.048 0.000 0.929 136 K CB 1.380 33.852 32.500 -0.047 0.000 0.998 136 K HN 0.309 nan 8.250 nan 0.000 0.479 137 I N 2.051 122.556 120.570 -0.108 0.000 2.382 137 I HA 0.156 4.321 4.170 -0.009 0.000 0.285 137 I C -0.430 175.586 176.117 -0.168 0.000 1.007 137 I CA -0.702 60.492 61.300 -0.176 0.000 1.142 137 I CB 1.650 39.504 38.000 -0.243 0.000 1.289 137 I HN 0.614 nan 8.210 nan 0.000 0.453 138 E N 7.599 127.709 120.200 -0.151 0.000 2.167 138 E HA 0.502 4.847 4.350 -0.009 0.000 0.284 138 E C -0.813 175.718 176.600 -0.115 0.000 1.016 138 E CA -0.323 56.009 56.400 -0.114 0.000 0.817 138 E CB 1.533 31.190 29.700 -0.072 0.000 1.080 138 E HN 0.489 nan 8.360 nan 0.000 0.397 139 M N 1.639 121.194 119.600 -0.075 0.000 2.602 139 M HA 0.375 4.850 4.480 -0.009 0.000 0.312 139 M C -0.461 175.959 176.300 0.200 0.000 1.181 139 M CA -0.723 54.607 55.300 0.050 0.000 0.910 139 M CB 2.275 34.963 32.600 0.146 0.000 1.723 139 M HN 0.452 nan 8.290 nan 0.000 0.459 140 S N 0.785 116.655 115.700 0.282 0.000 2.541 140 S HA 0.848 5.312 4.470 -0.009 0.000 0.271 140 S C -1.348 173.395 174.600 0.240 0.000 1.133 140 S CA -0.816 57.579 58.200 0.325 0.000 0.876 140 S CB 1.903 65.218 63.200 0.191 0.000 1.105 140 S HN 0.467 nan 8.310 nan 0.000 0.470 141 V N 2.229 122.243 119.914 0.166 0.000 2.482 141 V HA 0.527 4.642 4.120 -0.009 0.000 0.295 141 V C -0.504 175.503 176.094 -0.144 0.000 1.026 141 V CA -0.414 61.777 62.300 -0.181 0.000 0.856 141 V CB 1.820 33.395 31.823 -0.412 0.000 1.001 141 V HN 1.044 nan 8.190 nan 0.000 0.424 142 T N 4.636 119.075 114.554 -0.190 0.000 2.749 142 T HA 0.461 4.806 4.350 -0.009 0.000 0.287 142 T C -0.439 174.147 174.700 -0.189 0.000 0.970 142 T CA -0.316 61.722 62.100 -0.102 0.000 0.980 142 T CB 0.187 69.063 68.868 0.013 0.000 0.924 142 T HN 0.544 nan 8.240 nan 0.000 0.456 143 H N 2.228 121.222 119.070 -0.127 0.000 2.488 143 H HA 0.538 5.089 4.556 -0.009 0.000 0.322 143 H C 0.203 175.472 175.328 -0.098 0.000 1.078 143 H CA -0.351 55.599 56.048 -0.164 0.000 1.260 143 H CB 1.478 30.783 29.762 -0.761 0.000 1.425 143 H HN 0.704 nan 8.280 nan 0.000 0.471 144 S N 2.962 118.821 115.700 0.265 0.000 2.599 144 S HA 0.637 5.102 4.470 -0.009 0.000 0.294 144 S C -1.069 173.818 174.600 0.479 0.000 1.094 144 S CA -0.842 57.516 58.200 0.262 0.000 0.931 144 S CB 2.386 65.682 63.200 0.160 0.000 1.093 144 S HN 0.339 nan 8.310 nan 0.000 0.488 145 F N 2.083 122.146 119.950 0.188 0.000 2.569 145 F HA 0.629 5.151 4.527 -0.009 0.000 0.312 145 F C -1.319 174.553 175.800 0.120 0.000 1.109 145 F CA -0.992 57.109 58.000 0.168 0.000 0.919 145 F CB 1.907 40.975 39.000 0.113 0.000 1.211 145 F HN 0.934 nan 8.300 nan 0.000 0.446 146 D N 2.206 122.391 120.400 -0.359 0.000 2.533 146 D HA 0.247 4.882 4.640 -0.009 0.000 0.247 146 D C -0.009 175.995 176.300 -0.493 0.000 1.056 146 D CA -0.525 53.286 54.000 -0.315 0.000 1.054 146 D CB 0.794 41.523 40.800 -0.118 0.000 1.400 146 D HN 0.340 nan 8.370 nan 0.000 0.533 147 D N -0.710 119.537 120.400 -0.256 0.000 2.384 147 D HA -0.066 4.569 4.640 -0.009 0.000 0.222 147 D C 0.087 176.288 176.300 -0.166 0.000 0.976 147 D CA 0.737 54.616 54.000 -0.201 0.000 0.915 147 D CB 0.083 40.822 40.800 -0.103 0.000 0.896 147 D HN 0.370 nan 8.370 nan 0.000 0.523 148 D N 0.333 120.639 120.400 -0.157 0.000 2.342 148 D HA 0.014 4.649 4.640 -0.009 0.000 0.221 148 D C 0.181 176.439 176.300 -0.070 0.000 1.101 148 D CA -0.111 53.838 54.000 -0.085 0.000 0.837 148 D CB 0.276 41.047 40.800 -0.049 0.000 0.938 148 D HN 0.004 nan 8.370 nan 0.000 0.508 149 N N 0.634 119.248 118.700 -0.143 0.000 2.829 149 N HA -0.176 4.558 4.740 -0.009 0.000 0.250 149 N C -0.468 175.275 175.510 0.388 0.000 1.090 149 N CA 0.653 53.763 53.050 0.100 0.000 0.781 149 N CB -1.321 37.281 38.487 0.192 0.000 1.124 149 N HN 0.359 nan 8.380 nan 0.000 0.559 150 K N 0.208 120.730 120.400 0.204 0.000 2.253 150 K HA 0.216 4.531 4.320 -0.009 0.000 0.277 150 K C -0.097 176.837 176.600 0.557 0.000 1.053 150 K CA -0.577 55.915 56.287 0.342 0.000 0.892 150 K CB 0.746 33.334 32.500 0.147 0.000 1.102 150 K HN 0.153 nan 8.250 nan 0.000 0.469 151 W N 5.846 127.394 121.300 0.414 0.000 2.316 151 W HA 0.289 4.944 4.660 -0.009 0.000 0.308 151 W C -0.875 175.802 176.519 0.262 0.000 1.106 151 W CA -1.057 56.451 57.345 0.271 0.000 1.262 151 W CB 0.541 29.882 29.460 -0.200 0.000 1.233 151 W HN 0.318 nan 8.180 nan 0.000 0.447 152 K N 7.152 127.698 120.400 0.243 0.000 2.259 152 K HA 0.547 4.862 4.320 -0.009 0.000 0.252 152 K C -1.134 175.444 176.600 -0.037 0.000 0.936 152 K CA -0.730 55.545 56.287 -0.020 0.000 0.810 152 K CB 1.273 33.806 32.500 0.056 0.000 1.143 152 K HN 0.572 nan 8.250 nan 0.000 0.427 153 I N 3.241 123.724 120.570 -0.145 0.000 2.389 153 I HA 0.220 4.385 4.170 -0.009 0.000 0.288 153 I C -0.841 175.202 176.117 -0.123 0.000 0.999 153 I CA -0.934 60.231 61.300 -0.224 0.000 1.129 153 I CB 1.412 39.246 38.000 -0.276 0.000 1.288 153 I HN 0.563 nan 8.210 nan 0.000 0.444 154 H N 6.286 125.180 119.070 -0.292 0.000 2.646 154 H HA 0.509 5.060 4.556 -0.008 0.000 0.328 154 H C -1.682 173.542 175.328 -0.174 0.000 0.998 154 H CA -0.543 55.430 56.048 -0.124 0.000 1.225 154 H CB 0.860 30.590 29.762 -0.053 0.000 1.457 154 H HN 0.319 nan 8.280 nan 0.000 0.505 155 Y N 2.496 122.525 120.300 -0.451 0.000 2.361 155 Y HA 0.444 4.989 4.550 -0.008 0.000 0.332 155 Y C 0.192 175.912 175.900 -0.300 0.000 1.101 155 Y CA -0.644 57.338 58.100 -0.196 0.000 1.137 155 Y CB 1.458 40.009 38.460 0.152 0.000 1.207 155 Y HN 0.561 nan 8.280 nan 0.000 0.463 156 E N 1.335 121.607 120.200 0.121 0.000 2.331 156 E HA 0.846 5.191 4.350 -0.009 0.000 0.275 156 E C -1.493 175.218 176.600 0.184 0.000 0.895 156 E CA -1.233 55.252 56.400 0.141 0.000 0.753 156 E CB 2.576 32.306 29.700 0.050 0.000 1.216 156 E HN 0.649 nan 8.360 nan 0.000 0.434 157 A N 2.300 125.194 122.820 0.123 0.000 2.574 157 A HA 0.788 5.103 4.320 -0.009 0.000 0.297 157 A C -1.531 175.975 177.584 -0.130 0.000 1.062 157 A CA -0.566 51.379 52.037 -0.153 0.000 0.686 157 A CB 1.044 19.587 19.000 -0.763 0.000 1.285 157 A HN 0.521 nan 8.150 nan 0.000 0.403 158 I N 0.761 121.229 120.570 -0.169 0.000 2.607 158 I HA 0.540 4.705 4.170 -0.009 0.000 0.290 158 I C -0.090 175.939 176.117 -0.147 0.000 1.129 158 I CA -0.444 60.788 61.300 -0.114 0.000 1.042 158 I CB 2.376 40.345 38.000 -0.052 0.000 1.242 158 I HN 0.537 nan 8.210 nan 0.000 0.421 159 S N 2.465 118.090 115.700 -0.126 0.000 2.532 159 S HA 0.367 4.832 4.470 -0.009 0.000 0.301 159 S C 0.172 174.733 174.600 -0.064 0.000 1.083 159 S CA -0.545 57.587 58.200 -0.113 0.000 1.025 159 S CB 1.454 64.583 63.200 -0.118 0.000 1.056 159 S HN 0.609 nan 8.310 nan 0.000 0.494 160 D N 2.174 122.542 120.400 -0.052 0.000 2.312 160 D HA 0.180 4.815 4.640 -0.009 0.000 0.211 160 D C 0.089 176.376 176.300 -0.022 0.000 0.964 160 D CA 1.183 55.165 54.000 -0.031 0.000 0.877 160 D CB 0.254 41.038 40.800 -0.025 0.000 0.924 160 D HN 0.436 nan 8.370 nan 0.000 0.515 161 K N 0.164 120.548 120.400 -0.028 0.000 2.480 161 K HA 0.222 4.537 4.320 -0.009 0.000 0.258 161 K C -1.177 175.407 176.600 -0.028 0.000 0.990 161 K CA -0.889 55.387 56.287 -0.019 0.000 0.857 161 K CB 1.919 34.409 32.500 -0.017 0.000 1.384 161 K HN -0.244 nan 8.250 nan 0.000 0.446 162 D N 1.408 121.796 120.400 -0.020 0.000 2.458 162 D HA 0.089 4.724 4.640 -0.009 0.000 0.243 162 D C 0.075 176.340 176.300 -0.058 0.000 1.146 162 D CA 0.851 54.837 54.000 -0.023 0.000 0.877 162 D CB 1.296 42.092 40.800 -0.006 0.000 1.176 162 D HN 0.403 nan 8.370 nan 0.000 0.461 163 T N -0.191 114.341 114.554 -0.037 0.000 2.606 163 T HA 0.571 4.916 4.350 -0.009 0.000 0.289 163 T C -1.476 173.242 174.700 0.029 0.000 1.113 163 T CA -0.503 61.575 62.100 -0.037 0.000 1.106 163 T CB 0.719 69.582 68.868 -0.008 0.000 1.611 163 T HN 0.140 nan 8.240 nan 0.000 0.471 164 V N 0.405 120.384 119.914 0.110 0.000 2.680 164 V HA 0.964 5.079 4.120 -0.009 0.000 0.309 164 V C -1.365 174.867 176.094 0.230 0.000 1.052 164 V CA -0.860 61.529 62.300 0.147 0.000 0.908 164 V CB 1.506 33.406 31.823 0.129 0.000 1.001 164 V HN 0.768 nan 8.190 nan 0.000 0.431 165 F N 3.169 123.073 119.950 -0.076 0.000 2.623 165 F HA 0.719 5.240 4.527 -0.009 0.000 0.323 165 F C -0.634 175.002 175.800 -0.274 0.000 1.158 165 F CA -0.445 57.413 58.000 -0.237 0.000 1.030 165 F CB 2.131 40.898 39.000 -0.389 0.000 1.280 165 F HN 0.769 nan 8.300 nan 0.000 0.474 166 N N 6.221 124.481 118.700 -0.733 0.000 2.926 166 N HA 0.262 4.997 4.740 -0.009 0.000 0.201 166 N C -3.257 171.942 175.510 -0.518 0.000 1.419 166 N CA -1.046 51.722 53.050 -0.471 0.000 0.838 166 N CB 1.470 39.858 38.487 -0.166 0.000 1.534 166 N HN 0.156 nan 8.380 nan 0.000 0.569 167 P HA 0.359 nan 4.420 nan 0.000 0.277 167 P C -0.407 176.636 177.300 -0.430 0.000 1.271 167 P CA -0.076 62.690 63.100 -0.556 0.000 0.795 167 P CB 1.687 33.033 31.700 -0.590 0.000 1.101 168 T N -1.704 112.715 114.554 -0.226 0.000 2.792 168 T HA 0.625 4.970 4.350 -0.009 0.000 0.303 168 T C -0.980 173.782 174.700 0.103 0.000 1.310 168 T CA -0.631 61.408 62.100 -0.102 0.000 1.007 168 T CB 0.887 69.711 68.868 -0.074 0.000 1.335 168 T HN 0.481 nan 8.240 nan 0.000 0.504 169 G N 0.682 109.602 108.800 0.200 0.000 2.343 169 G HA2 0.448 4.402 3.960 -0.009 0.000 0.319 169 G HA3 0.448 4.402 3.960 -0.009 0.000 0.319 169 G C -0.278 174.714 174.900 0.153 0.000 1.126 169 G CA -0.154 45.099 45.100 0.255 0.000 0.889 169 G HN 0.757 nan 8.290 nan 0.000 0.457 170 H N 3.040 122.133 119.070 0.039 0.000 2.524 170 H HA 0.210 4.761 4.556 -0.009 0.000 0.297 170 H C 0.527 175.799 175.328 -0.093 0.000 1.115 170 H CA -0.269 55.740 56.048 -0.065 0.000 1.027 170 H CB 0.541 30.250 29.762 -0.089 0.000 1.591 170 H HN 0.285 nan 8.280 nan 0.000 0.543 171 V N 1.626 121.559 119.914 0.032 0.000 2.740 171 V HA -0.021 4.094 4.120 -0.009 0.000 0.303 171 V C -0.702 175.265 176.094 -0.211 0.000 1.054 171 V CA 0.214 62.476 62.300 -0.064 0.000 1.106 171 V CB 0.384 32.118 31.823 -0.147 0.000 0.957 171 V HN 0.290 nan 8.190 nan 0.000 0.486 172 Y N 6.158 126.392 120.300 -0.110 0.000 2.331 172 Y HA 0.515 5.059 4.550 -0.009 0.000 0.338 172 Y C -0.026 175.751 175.900 -0.205 0.000 0.976 172 Y CA -0.280 57.778 58.100 -0.071 0.000 1.137 172 Y CB 1.388 39.842 38.460 -0.010 0.000 1.172 172 Y HN 0.577 nan 8.280 nan 0.000 0.478 173 F N 2.515 122.609 119.950 0.241 0.000 2.377 173 F HA 0.385 4.907 4.527 -0.009 0.000 0.328 173 F C 0.354 176.237 175.800 0.140 0.000 1.094 173 F CA -0.435 57.690 58.000 0.209 0.000 1.093 173 F CB 1.093 40.260 39.000 0.279 0.000 1.214 173 F HN 0.443 nan 8.300 nan 0.000 0.518 174 N N 2.967 121.886 118.700 0.365 0.000 2.932 174 N HA 0.124 4.859 4.740 -0.009 0.000 0.242 174 N C -0.227 175.483 175.510 0.335 0.000 1.351 174 N CA -0.106 53.115 53.050 0.284 0.000 0.785 174 N CB 0.611 39.167 38.487 0.115 0.000 1.501 174 N HN 0.618 nan 8.380 nan 0.000 0.584 175 L N 1.143 122.681 121.223 0.525 0.000 2.549 175 L HA 0.018 4.353 4.340 -0.009 0.000 0.229 175 L C 1.429 178.336 176.870 0.061 0.000 1.158 175 L CA 0.465 55.414 54.840 0.181 0.000 0.842 175 L CB -0.130 41.893 42.059 -0.060 0.000 0.952 175 L HN 0.387 nan 8.230 nan 0.000 0.452 176 N N 0.746 119.541 118.700 0.158 0.000 2.457 176 N HA -0.054 4.681 4.740 -0.009 0.000 0.180 176 N C 1.544 177.101 175.510 0.077 0.000 1.050 176 N CA 1.079 54.186 53.050 0.095 0.000 0.906 176 N CB 0.202 38.776 38.487 0.145 0.000 0.968 176 N HN 0.404 nan 8.380 nan 0.000 0.445 177 G N 1.190 110.054 108.800 0.106 0.000 2.160 177 G HA2 -0.244 3.711 3.960 -0.009 0.000 0.251 177 G HA3 -0.244 3.711 3.960 -0.009 0.000 0.251 177 G C -0.456 174.523 174.900 0.132 0.000 1.008 177 G CA 0.559 45.726 45.100 0.111 0.000 0.724 177 G HN 0.505 nan 8.290 nan 0.000 0.514 178 D N -1.530 118.939 120.400 0.115 0.000 2.931 178 D HA 0.591 5.226 4.640 -0.009 0.000 0.215 178 D C 0.867 177.207 176.300 0.067 0.000 1.297 178 D CA 0.381 54.448 54.000 0.113 0.000 0.892 178 D CB 0.899 41.752 40.800 0.090 0.000 1.642 178 D HN 0.529 nan 8.370 nan 0.000 0.560 179 A N 2.370 125.212 122.820 0.037 0.000 2.067 179 A HA -0.059 4.256 4.320 -0.009 0.000 0.219 179 A C 1.736 179.329 177.584 0.016 0.000 1.158 179 A CA 1.633 53.646 52.037 -0.041 0.000 0.661 179 A CB -0.343 18.587 19.000 -0.117 0.000 0.801 179 A HN 0.602 nan 8.150 nan 0.000 0.452 180 S N -0.613 115.119 115.700 0.054 0.000 2.660 180 S HA 0.083 4.547 4.470 -0.009 0.000 0.223 180 S C 0.150 174.782 174.600 0.053 0.000 0.963 180 S CA 0.076 58.309 58.200 0.056 0.000 0.932 180 S CB -0.227 63.009 63.200 0.061 0.000 0.775 180 S HN 0.558 nan 8.310 nan 0.000 0.531 181 E N 2.056 122.290 120.200 0.056 0.000 2.141 181 E HA 0.347 4.692 4.350 -0.009 0.000 0.259 181 E C -0.660 175.989 176.600 0.081 0.000 0.883 181 E CA -0.390 56.053 56.400 0.072 0.000 0.744 181 E CB 1.605 31.356 29.700 0.085 0.000 1.150 181 E HN 0.315 nan 8.360 nan 0.000 0.420 182 S N 1.725 117.474 115.700 0.082 0.000 2.571 182 S HA -0.078 4.387 4.470 -0.009 0.000 0.298 182 S C 1.189 175.863 174.600 0.123 0.000 1.280 182 S CA -0.151 58.106 58.200 0.096 0.000 1.052 182 S CB 0.572 63.845 63.200 0.121 0.000 0.799 182 S HN 0.478 nan 8.310 nan 0.000 0.501 183 V N 2.820 122.771 119.914 0.062 0.000 3.646 183 V HA 0.163 4.278 4.120 -0.009 0.000 0.277 183 V C 1.767 177.895 176.094 0.057 0.000 1.274 183 V CA 1.011 63.234 62.300 -0.128 0.000 1.164 183 V CB -1.159 30.372 31.823 -0.487 0.000 0.926 183 V HN 0.983 nan 8.190 nan 0.000 0.442 184 E N 2.927 123.281 120.200 0.257 0.000 2.331 184 E HA -0.289 4.056 4.350 -0.009 0.000 0.199 184 E C 1.554 178.260 176.600 0.176 0.000 1.008 184 E CA 1.689 58.261 56.400 0.287 0.000 0.843 184 E CB -0.564 29.382 29.700 0.409 0.000 0.761 184 E HN 0.793 nan 8.360 nan 0.000 0.507 185 N N 0.643 119.479 118.700 0.228 0.000 2.467 185 N HA -0.072 4.663 4.740 -0.009 0.000 0.184 185 N C -0.145 175.501 175.510 0.226 0.000 1.106 185 N CA 0.322 53.489 53.050 0.194 0.000 0.892 185 N CB -0.316 38.266 38.487 0.158 0.000 0.969 185 N HN 0.195 nan 8.380 nan 0.000 0.454 186 H N -0.115 118.963 119.070 0.013 0.000 2.508 186 H HA 0.680 5.231 4.556 -0.008 0.000 0.358 186 H C 0.676 175.984 175.328 -0.033 0.000 1.212 186 H CA -0.622 55.421 56.048 -0.008 0.000 1.356 186 H CB 0.640 30.397 29.762 -0.008 0.000 1.525 186 H HN 0.205 nan 8.280 nan 0.000 0.578 187 G N 0.023 108.891 108.800 0.115 0.000 2.420 187 G HA2 0.503 4.458 3.960 -0.009 0.000 0.331 187 G HA3 0.503 4.458 3.960 -0.009 0.000 0.331 187 G C -1.411 173.500 174.900 0.018 0.000 1.168 187 G CA -0.531 44.600 45.100 0.052 0.000 0.936 187 G HN 0.499 nan 8.290 nan 0.000 0.479 188 L N 0.986 122.207 121.223 -0.002 0.000 2.386 188 L HA 0.782 5.116 4.340 -0.009 0.000 0.271 188 L C -0.358 176.532 176.870 0.032 0.000 0.993 188 L CA -0.922 53.863 54.840 -0.091 0.000 0.819 188 L CB 2.120 43.910 42.059 -0.448 0.000 1.294 188 L HN 0.517 nan 8.230 nan 0.000 0.414 189 R N 4.208 124.692 120.500 -0.026 0.000 2.534 189 R HA 0.747 5.081 4.340 -0.009 0.000 0.301 189 R C -2.111 174.166 176.300 -0.039 0.000 0.961 189 R CA -0.824 55.284 56.100 0.014 0.000 0.871 189 R CB 1.735 32.017 30.300 -0.030 0.000 1.170 189 R HN 0.690 nan 8.270 nan 0.000 0.446 190 L N 3.094 124.323 121.223 0.009 0.000 2.476 190 L HA 0.480 4.815 4.340 -0.009 0.000 0.269 190 L C -0.923 175.946 176.870 -0.001 0.000 0.965 190 L CA -0.060 54.755 54.840 -0.041 0.000 0.845 190 L CB 1.993 43.976 42.059 -0.127 0.000 1.259 190 L HN 0.729 nan 8.230 nan 0.000 0.403 191 A N 4.588 127.398 122.820 -0.017 0.000 3.077 191 A HA 0.751 5.066 4.320 -0.009 0.000 0.255 191 A C 0.206 177.817 177.584 0.045 0.000 1.728 191 A CA 0.452 52.491 52.037 0.004 0.000 1.383 191 A CB -1.030 17.957 19.000 -0.021 0.000 1.097 191 A HN 1.106 nan 8.150 nan 0.000 0.634 192 A N -0.185 122.686 122.820 0.084 0.000 2.408 192 A HA 0.624 4.939 4.320 -0.009 0.000 0.295 192 A C 0.507 178.187 177.584 0.160 0.000 1.040 192 A CA -0.203 51.925 52.037 0.152 0.000 0.707 192 A CB 0.947 20.110 19.000 0.272 0.000 1.235 192 A HN 0.518 nan 8.150 nan 0.000 0.418 193 S N 0.959 116.735 115.700 0.128 0.000 2.539 193 S HA 0.247 4.711 4.470 -0.009 0.000 0.221 193 S C 0.582 175.250 174.600 0.113 0.000 0.987 193 S CA 0.068 58.327 58.200 0.098 0.000 0.929 193 S CB 0.115 63.350 63.200 0.058 0.000 0.832 193 S HN 0.707 nan 8.310 nan 0.000 0.492 194 R N 0.511 121.107 120.500 0.161 0.000 2.808 194 R HA 0.746 5.081 4.340 -0.009 0.000 0.272 194 R C -1.037 175.392 176.300 0.215 0.000 0.995 194 R CA -0.815 55.387 56.100 0.169 0.000 0.917 194 R CB 1.741 32.115 30.300 0.123 0.000 1.217 194 R HN 0.339 nan 8.270 nan 0.000 0.471 195 F N -1.934 117.933 119.950 -0.137 0.000 2.715 195 F HA 0.762 5.285 4.527 -0.008 0.000 0.318 195 F C -1.506 174.187 175.800 -0.178 0.000 1.141 195 F CA -1.409 56.398 58.000 -0.322 0.000 0.950 195 F CB 1.411 39.913 39.000 -0.830 0.000 1.374 195 F HN 0.134 nan 8.300 nan 0.000 0.477 196 V N 3.347 122.904 119.914 -0.595 0.000 2.313 196 V HA 0.378 4.493 4.120 -0.009 0.000 0.278 196 V C -2.219 173.409 176.094 -0.777 0.000 1.017 196 V CA -1.835 60.137 62.300 -0.547 0.000 0.823 196 V CB 0.937 32.600 31.823 -0.266 0.000 1.010 196 V HN 0.515 nan 8.190 nan 0.000 0.443 197 P HA 0.278 nan 4.420 nan 0.000 0.274 197 P C -0.680 176.479 177.300 -0.235 0.000 1.231 197 P CA -0.188 62.585 63.100 -0.544 0.000 0.790 197 P CB 1.008 32.502 31.700 -0.344 0.000 0.951 198 L N 2.193 123.350 121.223 -0.110 0.000 2.325 198 L HA 0.318 4.653 4.340 -0.009 0.000 0.279 198 L C 2.059 178.896 176.870 -0.056 0.000 1.054 198 L CA -0.624 54.150 54.840 -0.111 0.000 0.804 198 L CB 1.011 42.984 42.059 -0.143 0.000 1.200 198 L HN 0.462 nan 8.230 nan 0.000 0.436 199 K N 0.968 121.332 120.400 -0.059 0.000 2.026 199 K HA -0.126 4.189 4.320 -0.009 0.000 0.208 199 K C -0.065 176.527 176.600 -0.014 0.000 1.048 199 K CA 1.867 58.133 56.287 -0.035 0.000 0.929 199 K CB 0.283 32.760 32.500 -0.038 0.000 0.713 199 K HN 0.944 nan 8.250 nan 0.000 0.439 200 D N -2.851 117.539 120.400 -0.017 0.000 3.182 200 D HA -0.108 4.527 4.640 -0.009 0.000 0.352 200 D C 0.437 176.735 176.300 -0.003 0.000 1.421 200 D CA -0.478 53.522 54.000 0.000 0.000 0.912 200 D CB -0.138 40.663 40.800 0.001 0.000 1.461 200 D HN -0.079 nan 8.370 nan 0.000 0.548 201 Q N -0.019 119.786 119.800 0.008 0.000 2.368 201 Q HA -0.109 4.226 4.340 -0.009 0.000 0.210 201 Q C 1.415 177.413 176.000 -0.003 0.000 0.982 201 Q CA 2.535 58.345 55.803 0.012 0.000 0.884 201 Q CB -1.878 26.877 28.738 0.029 0.000 0.933 201 Q HN 0.715 nan 8.270 nan 0.000 0.460 202 T N -2.381 112.164 114.554 -0.015 0.000 3.055 202 T HA 0.047 4.392 4.350 -0.009 0.000 0.265 202 T C 0.216 174.886 174.700 -0.050 0.000 1.111 202 T CA 0.616 62.700 62.100 -0.026 0.000 1.118 202 T CB -0.161 68.692 68.868 -0.025 0.000 0.909 202 T HN 0.510 nan 8.240 nan 0.000 0.501 203 E N 0.395 120.559 120.200 -0.059 0.000 3.413 203 E HA -0.162 4.183 4.350 -0.009 0.000 0.300 203 E C 0.141 176.676 176.600 -0.109 0.000 0.891 203 E CA 0.566 56.908 56.400 -0.096 0.000 1.050 203 E CB -2.280 27.350 29.700 -0.117 0.000 1.534 203 E HN 0.908 nan 8.360 nan 0.000 0.436 204 I N -2.145 118.374 120.570 -0.084 0.000 2.886 204 I HA 0.381 4.546 4.170 -0.009 0.000 0.299 204 I C 1.234 177.296 176.117 -0.092 0.000 1.044 204 I CA -1.246 60.004 61.300 -0.084 0.000 1.310 204 I CB 0.595 38.558 38.000 -0.061 0.000 1.441 204 I HN -0.110 nan 8.210 nan 0.000 0.578 205 V N 1.862 121.720 119.914 -0.094 0.000 2.843 205 V HA 0.185 4.300 4.120 -0.009 0.000 0.305 205 V C 1.415 177.459 176.094 -0.083 0.000 1.065 205 V CA -0.154 62.084 62.300 -0.104 0.000 1.116 205 V CB 0.867 32.627 31.823 -0.106 0.000 0.968 205 V HN 1.010 nan 8.190 nan 0.000 0.487 206 R N 2.522 122.967 120.500 -0.092 0.000 2.090 206 R HA 0.216 4.550 4.340 -0.009 0.000 0.228 206 R C 1.594 177.859 176.300 -0.057 0.000 1.110 206 R CA 1.650 57.709 56.100 -0.068 0.000 0.973 206 R CB -0.156 30.101 30.300 -0.073 0.000 0.869 206 R HN 1.335 nan 8.270 nan 0.000 0.440 207 G N -0.010 108.750 108.800 -0.067 0.000 2.813 207 G HA2 -0.169 3.786 3.960 -0.009 0.000 0.194 207 G HA3 -0.169 3.786 3.960 -0.009 0.000 0.194 207 G C -0.705 174.166 174.900 -0.049 0.000 1.010 207 G CA 0.052 45.122 45.100 -0.049 0.000 0.771 207 G HN 0.522 nan 8.290 nan 0.000 0.485 208 D N 0.238 120.600 120.400 -0.062 0.000 2.414 208 D HA 0.674 5.309 4.640 -0.009 0.000 0.241 208 D C -0.338 175.915 176.300 -0.079 0.000 1.008 208 D CA -0.908 53.059 54.000 -0.054 0.000 1.001 208 D CB 1.802 42.580 40.800 -0.036 0.000 1.277 208 D HN 0.231 nan 8.370 nan 0.000 0.538 209 I N 0.338 120.880 120.570 -0.047 0.000 2.406 209 I HA 0.281 4.446 4.170 -0.009 0.000 0.290 209 I C -0.609 175.514 176.117 0.010 0.000 0.999 209 I CA -1.027 60.250 61.300 -0.037 0.000 1.124 209 I CB 2.060 40.053 38.000 -0.012 0.000 1.289 209 I HN 0.068 nan 8.210 nan 0.000 0.441 210 V N 4.900 124.847 119.914 0.056 0.000 2.513 210 V HA 0.255 4.370 4.120 -0.009 0.000 0.299 210 V C -0.116 176.100 176.094 0.203 0.000 1.035 210 V CA -0.735 61.659 62.300 0.156 0.000 0.889 210 V CB 2.036 34.011 31.823 0.254 0.000 0.988 210 V HN 0.659 nan 8.190 nan 0.000 0.440 211 D N 3.432 123.902 120.400 0.118 0.000 2.343 211 D HA 0.182 4.817 4.640 -0.009 0.000 0.255 211 D C 0.796 177.119 176.300 0.039 0.000 1.187 211 D CA -0.154 53.892 54.000 0.076 0.000 0.875 211 D CB 1.445 42.272 40.800 0.044 0.000 1.136 211 D HN 0.597 nan 8.370 nan 0.000 0.469 212 I N 0.813 121.385 120.570 0.003 0.000 3.860 212 I HA 0.184 4.349 4.170 -0.009 0.000 0.319 212 I C 0.738 176.814 176.117 -0.068 0.000 1.279 212 I CA -0.464 60.780 61.300 -0.093 0.000 1.220 212 I CB -0.036 37.854 38.000 -0.184 0.000 1.027 212 I HN -0.029 nan 8.210 nan 0.000 0.428 213 K N 3.430 123.812 120.400 -0.029 0.000 2.530 213 K HA -0.017 4.298 4.320 -0.009 0.000 0.280 213 K C 0.121 176.687 176.600 -0.056 0.000 1.004 213 K CA 0.716 56.981 56.287 -0.037 0.000 1.071 213 K CB -0.106 32.384 32.500 -0.017 0.000 0.876 213 K HN 0.379 nan 8.250 nan 0.000 0.487 214 N N 0.403 119.057 118.700 -0.075 0.000 2.747 214 N HA -0.178 4.557 4.740 -0.009 0.000 0.249 214 N C -0.317 175.136 175.510 -0.095 0.000 1.107 214 N CA 1.550 54.550 53.050 -0.082 0.000 0.707 214 N CB -1.676 36.776 38.487 -0.057 0.000 1.054 214 N HN 0.829 nan 8.380 nan 0.000 0.555 215 T N -4.298 110.179 114.554 -0.127 0.000 2.883 215 T HA 0.428 4.773 4.350 -0.009 0.000 0.284 215 T C 0.600 175.188 174.700 -0.187 0.000 1.041 215 T CA -0.640 61.379 62.100 -0.135 0.000 1.007 215 T CB 1.718 70.502 68.868 -0.140 0.000 1.220 215 T HN -0.210 nan 8.240 nan 0.000 0.552 216 D N 0.049 120.348 120.400 -0.168 0.000 2.378 216 D HA 0.062 4.696 4.640 -0.009 0.000 0.222 216 D C 1.238 177.364 176.300 -0.289 0.000 0.980 216 D CA 0.634 54.514 54.000 -0.200 0.000 0.907 216 D CB -0.147 40.590 40.800 -0.106 0.000 0.899 216 D HN 0.434 nan 8.370 nan 0.000 0.527 217 L N 0.030 121.102 121.223 -0.253 0.000 2.769 217 L HA 0.142 4.477 4.340 -0.009 0.000 0.240 217 L C 0.476 177.239 176.870 -0.178 0.000 1.163 217 L CA -0.244 54.513 54.840 -0.139 0.000 0.962 217 L CB 0.535 42.537 42.059 -0.095 0.000 1.258 217 L HN -0.241 nan 8.230 nan 0.000 0.513 218 D N 0.141 120.321 120.400 -0.366 0.000 2.365 218 D HA 0.097 4.732 4.640 -0.009 0.000 0.237 218 D C 0.046 176.061 176.300 -0.476 0.000 1.190 218 D CA -0.150 53.694 54.000 -0.260 0.000 0.867 218 D CB 0.654 41.335 40.800 -0.200 0.000 1.050 218 D HN 0.010 nan 8.370 nan 0.000 0.491 219 F N 2.392 122.274 119.950 -0.114 0.000 2.684 219 F HA 0.292 4.814 4.527 -0.009 0.000 0.298 219 F C 2.040 177.779 175.800 -0.102 0.000 1.120 219 F CA -0.466 57.456 58.000 -0.131 0.000 1.332 219 F CB 0.326 39.214 39.000 -0.186 0.000 0.986 219 F HN 0.221 nan 8.300 nan 0.000 0.524 220 R N -0.097 120.409 120.500 0.010 0.000 2.159 220 R HA -0.128 4.207 4.340 -0.009 0.000 0.237 220 R C 0.298 176.593 176.300 -0.009 0.000 1.131 220 R CA 1.076 57.178 56.100 0.004 0.000 0.982 220 R CB -0.130 30.163 30.300 -0.012 0.000 0.868 220 R HN 0.133 nan 8.270 nan 0.000 0.453 221 Q N 0.087 119.869 119.800 -0.031 0.000 2.333 221 Q HA 0.136 4.470 4.340 -0.009 0.000 0.265 221 Q C -1.252 174.740 176.000 -0.012 0.000 0.989 221 Q CA -0.313 55.470 55.803 -0.033 0.000 0.842 221 Q CB 1.746 30.451 28.738 -0.055 0.000 1.262 221 Q HN 0.093 nan 8.270 nan 0.000 0.451 222 E N 2.908 123.111 120.200 0.004 0.000 2.696 222 E HA -0.089 4.256 4.350 -0.009 0.000 0.270 222 E C -0.641 175.980 176.600 0.035 0.000 0.958 222 E CA 0.497 56.918 56.400 0.034 0.000 0.964 222 E CB 0.511 30.214 29.700 0.006 0.000 0.948 222 E HN 0.491 nan 8.360 nan 0.000 0.472 223 K N 3.565 124.030 120.400 0.108 0.000 2.575 223 K HA 0.151 4.466 4.320 -0.009 0.000 0.279 223 K C -1.341 175.339 176.600 0.133 0.000 0.969 223 K CA -0.869 55.458 56.287 0.067 0.000 0.868 223 K CB 1.366 33.817 32.500 -0.082 0.000 1.457 223 K HN 0.544 nan 8.250 nan 0.000 0.426 224 Q N 1.804 121.642 119.800 0.063 0.000 2.327 224 Q HA 0.187 4.522 4.340 -0.009 0.000 0.254 224 Q C 0.829 176.856 176.000 0.044 0.000 0.952 224 Q CA -0.023 55.812 55.803 0.053 0.000 0.884 224 Q CB 1.107 29.864 28.738 0.032 0.000 1.224 224 Q HN 0.722 nan 8.270 nan 0.000 0.422 225 L N 1.665 122.852 121.223 -0.059 0.000 2.131 225 L HA -0.232 4.103 4.340 -0.009 0.000 0.210 225 L C 2.183 178.805 176.870 -0.413 0.000 1.092 225 L CA 1.505 56.140 54.840 -0.341 0.000 0.759 225 L CB -0.384 41.349 42.059 -0.542 0.000 0.903 225 L HN 0.827 nan 8.230 nan 0.000 0.435 226 S N -0.623 115.027 115.700 -0.082 0.000 2.419 226 S HA -0.224 4.241 4.470 -0.009 0.000 0.235 226 S C 1.463 176.102 174.600 0.065 0.000 1.019 226 S CA 1.667 59.927 58.200 0.100 0.000 0.982 226 S CB -0.907 62.368 63.200 0.125 0.000 0.789 226 S HN 0.555 nan 8.310 nan 0.000 0.490 227 N N 2.598 121.295 118.700 -0.006 0.000 2.043 227 N HA -0.034 4.700 4.740 -0.009 0.000 0.193 227 N C 2.095 177.603 175.510 -0.002 0.000 1.037 227 N CA 1.214 54.256 53.050 -0.014 0.000 0.851 227 N CB -0.506 37.936 38.487 -0.076 0.000 1.027 227 N HN 0.547 nan 8.380 nan 0.000 0.422 228 A N 0.907 123.708 122.820 -0.032 0.000 1.902 228 A HA -0.087 4.228 4.320 -0.009 0.000 0.217 228 A C 1.928 179.598 177.584 0.144 0.000 1.181 228 A CA 1.075 53.123 52.037 0.019 0.000 0.623 228 A CB -1.012 18.008 19.000 0.033 0.000 0.818 228 A HN 0.309 nan 8.150 nan 0.000 0.443 229 F N 0.296 120.276 119.950 0.049 0.000 2.202 229 F HA -0.160 4.362 4.527 -0.009 0.000 0.301 229 F C 1.421 177.282 175.800 0.101 0.000 1.082 229 F CA 0.704 58.743 58.000 0.064 0.000 1.313 229 F CB -0.029 39.002 39.000 0.051 0.000 1.024 229 F HN 0.275 nan 8.300 nan 0.000 0.495 230 N N 0.090 118.949 118.700 0.264 0.000 2.279 230 N HA 0.007 4.741 4.740 -0.009 0.000 0.226 230 N C 0.170 175.748 175.510 0.113 0.000 1.126 230 N CA 0.084 53.235 53.050 0.169 0.000 0.846 230 N CB 0.515 39.078 38.487 0.127 0.000 1.050 230 N HN -0.014 nan 8.380 nan 0.000 0.502 231 S N 1.501 117.271 115.700 0.117 0.000 2.603 231 S HA 0.124 4.589 4.470 -0.009 0.000 0.268 231 S C 1.103 175.748 174.600 0.076 0.000 1.317 231 S CA -0.449 57.794 58.200 0.071 0.000 1.012 231 S CB 0.645 63.875 63.200 0.051 0.000 0.926 231 S HN 0.397 nan 8.310 nan 0.000 0.539 232 N N 2.957 121.688 118.700 0.052 0.000 2.236 232 N HA 0.132 4.867 4.740 -0.009 0.000 0.196 232 N C 0.046 175.586 175.510 0.050 0.000 1.114 232 N CA -0.061 53.020 53.050 0.051 0.000 0.859 232 N CB -0.482 38.028 38.487 0.037 0.000 0.982 232 N HN 0.540 nan 8.380 nan 0.000 0.493 233 M N 1.432 121.059 119.600 0.045 0.000 2.261 233 M HA -0.081 4.394 4.480 -0.009 0.000 0.350 233 M C 1.428 177.772 176.300 0.075 0.000 1.343 233 M CA 0.134 55.462 55.300 0.046 0.000 1.003 233 M CB 0.626 33.242 32.600 0.027 0.000 1.848 233 M HN 0.339 nan 8.290 nan 0.000 0.456 234 E N 2.077 122.323 120.200 0.077 0.000 2.130 234 E HA -0.280 4.065 4.350 -0.009 0.000 0.196 234 E C 1.291 177.966 176.600 0.125 0.000 0.998 234 E CA 1.439 57.892 56.400 0.089 0.000 0.806 234 E CB -0.122 29.623 29.700 0.075 0.000 0.738 234 E HN 0.647 nan 8.360 nan 0.000 0.459 235 Q N 0.480 120.372 119.800 0.153 0.000 2.135 235 Q HA -0.097 4.238 4.340 -0.009 0.000 0.204 235 Q C 2.479 178.623 176.000 0.241 0.000 0.981 235 Q CA 1.568 57.506 55.803 0.225 0.000 0.856 235 Q CB -0.254 28.658 28.738 0.289 0.000 0.902 235 Q HN 0.369 nan 8.270 nan 0.000 0.425 236 V N 0.811 120.828 119.914 0.172 0.000 2.323 236 V HA -0.230 3.885 4.120 -0.009 0.000 0.244 236 V C 2.340 178.556 176.094 0.203 0.000 1.041 236 V CA 1.578 63.998 62.300 0.200 0.000 1.025 236 V CB -0.472 31.449 31.823 0.164 0.000 0.656 236 V HN 0.367 nan 8.190 nan 0.000 0.451 237 Q N -0.815 119.078 119.800 0.155 0.000 2.170 237 Q HA -0.213 4.122 4.340 -0.009 0.000 0.203 237 Q C 2.228 178.306 176.000 0.130 0.000 0.976 237 Q CA 1.482 57.362 55.803 0.129 0.000 0.858 237 Q CB -0.218 28.577 28.738 0.096 0.000 0.907 237 Q HN 0.540 nan 8.270 nan 0.000 0.433 238 L N 0.176 121.487 121.223 0.148 0.000 2.012 238 L HA -0.155 4.179 4.340 -0.009 0.000 0.210 238 L C 2.074 179.030 176.870 0.142 0.000 1.073 238 L CA 1.784 56.706 54.840 0.135 0.000 0.748 238 L CB -0.394 41.753 42.059 0.146 0.000 0.891 238 L HN 0.192 nan 8.230 nan 0.000 0.431 239 V N -4.500 115.533 119.914 0.197 0.000 3.650 239 V HA 0.206 4.321 4.120 -0.009 0.000 0.271 239 V C 0.947 177.172 176.094 0.218 0.000 1.281 239 V CA 0.297 62.717 62.300 0.200 0.000 1.120 239 V CB -0.750 31.215 31.823 0.237 0.000 0.856 239 V HN 0.569 nan 8.190 nan 0.000 0.443 240 K N 0.621 121.153 120.400 0.220 0.000 3.200 240 K HA -0.068 4.247 4.320 -0.009 0.000 0.272 240 K C 0.480 177.293 176.600 0.355 0.000 1.150 240 K CA 0.364 56.797 56.287 0.242 0.000 0.801 240 K CB -1.907 30.708 32.500 0.192 0.000 1.269 240 K HN 1.247 nan 8.250 nan 0.000 0.500 241 G N -0.341 108.659 108.800 0.334 0.000 2.439 241 G HA2 0.233 4.188 3.960 -0.009 0.000 0.186 241 G HA3 0.233 4.188 3.960 -0.009 0.000 0.186 241 G C -1.464 173.647 174.900 0.351 0.000 1.260 241 G CA -0.635 44.669 45.100 0.339 0.000 1.020 241 G HN 0.084 nan 8.290 nan 0.000 0.470 242 I N 1.104 121.863 120.570 0.315 0.000 2.474 242 I HA 0.685 4.849 4.170 -0.009 0.000 0.294 242 I C 0.233 176.601 176.117 0.418 0.000 1.005 242 I CA -0.570 60.962 61.300 0.386 0.000 1.113 242 I CB 2.171 40.325 38.000 0.256 0.000 1.289 242 I HN 1.181 nan 8.210 nan 0.000 0.436 243 A N 4.434 127.608 122.820 0.590 0.000 3.306 243 A HA 0.543 4.858 4.320 -0.009 0.000 0.236 243 A C -1.086 176.464 177.584 -0.057 0.000 1.182 243 A CA -0.299 51.937 52.037 0.332 0.000 1.024 243 A CB -0.369 18.809 19.000 0.296 0.000 1.384 243 A HN 0.827 nan 8.150 nan 0.000 0.751 244 H N -0.352 118.843 119.070 0.210 0.000 2.980 244 H HA 0.656 5.207 4.556 -0.008 0.000 0.367 244 H C -3.095 172.299 175.328 0.111 0.000 1.206 244 H CA -1.523 54.581 56.048 0.095 0.000 1.126 244 H CB 2.222 32.048 29.762 0.107 0.000 1.838 244 H HN 0.230 nan 8.280 nan 0.000 0.552 245 P HA 0.247 nan 4.420 nan 0.000 0.290 245 P C -1.105 176.180 177.300 -0.025 0.000 1.276 245 P CA -0.318 62.836 63.100 0.090 0.000 0.808 245 P CB 0.719 32.423 31.700 0.006 0.000 0.966 246 F N 1.745 121.794 119.950 0.165 0.000 2.482 246 F HA 0.394 4.916 4.527 -0.008 0.000 0.331 246 F C 0.332 176.204 175.800 0.120 0.000 1.115 246 F CA -0.717 57.391 58.000 0.180 0.000 0.955 246 F CB 1.259 40.347 39.000 0.147 0.000 1.136 246 F HN -0.031 nan 8.300 nan 0.000 0.452 247 L N 5.004 126.359 121.223 0.220 0.000 2.265 247 L HA 0.389 4.723 4.340 -0.009 0.000 0.288 247 L C -0.296 176.665 176.870 0.152 0.000 1.058 247 L CA -0.619 54.310 54.840 0.148 0.000 0.809 247 L CB 0.620 42.735 42.059 0.094 0.000 1.179 247 L HN 0.449 nan 8.230 nan 0.000 0.429 248 L N 2.956 124.250 121.223 0.118 0.000 2.426 248 L HA 0.066 4.401 4.340 -0.009 0.000 0.271 248 L C 0.988 177.899 176.870 0.069 0.000 1.169 248 L CA -0.336 54.558 54.840 0.090 0.000 0.836 248 L CB 0.619 42.714 42.059 0.061 0.000 1.112 248 L HN 0.621 nan 8.230 nan 0.000 0.465 249 D N 0.925 121.360 120.400 0.058 0.000 2.149 249 D HA -0.064 4.571 4.640 -0.009 0.000 0.201 249 D C 0.307 176.626 176.300 0.033 0.000 0.972 249 D CA 1.416 55.443 54.000 0.045 0.000 0.835 249 D CB 0.233 41.056 40.800 0.038 0.000 0.966 249 D HN 0.539 nan 8.370 nan 0.000 0.476 250 Q N 0.133 119.949 119.800 0.028 0.000 2.292 250 Q HA 0.405 4.740 4.340 -0.009 0.000 0.270 250 Q C -1.214 174.801 176.000 0.024 0.000 1.024 250 Q CA -0.662 55.155 55.803 0.023 0.000 0.768 250 Q CB 2.569 31.319 28.738 0.019 0.000 1.250 250 Q HN -0.075 nan 8.270 nan 0.000 0.447 251 L N 1.608 122.846 121.223 0.025 0.000 2.375 251 L HA 0.852 5.187 4.340 -0.009 0.000 0.271 251 L C 0.481 177.366 176.870 0.026 0.000 1.107 251 L CA 0.612 55.467 54.840 0.025 0.000 0.806 251 L CB 1.545 43.617 42.059 0.022 0.000 1.146 251 L HN 0.756 nan 8.230 nan 0.000 0.447 252 G N 2.052 110.870 108.800 0.031 0.000 2.312 252 G HA2 0.080 4.035 3.960 -0.009 0.000 0.322 252 G HA3 0.080 4.035 3.960 -0.009 0.000 0.322 252 G C -0.409 174.527 174.900 0.061 0.000 1.645 252 G CA -0.807 44.315 45.100 0.036 0.000 0.919 252 G HN 0.453 nan 8.290 nan 0.000 0.699 253 L N 1.144 122.401 121.223 0.056 0.000 2.376 253 L HA 0.146 4.480 4.340 -0.009 0.000 0.219 253 L C 2.352 179.298 176.870 0.126 0.000 1.133 253 L CA 2.474 57.364 54.840 0.083 0.000 0.816 253 L CB -0.299 41.775 42.059 0.024 0.000 0.933 253 L HN 0.746 nan 8.230 nan 0.000 0.449 254 D N -1.607 118.851 120.400 0.096 0.000 2.289 254 D HA -0.103 4.532 4.640 -0.009 0.000 0.207 254 D C 1.034 177.488 176.300 0.257 0.000 0.966 254 D CA 0.313 54.369 54.000 0.093 0.000 0.868 254 D CB -0.264 40.557 40.800 0.036 0.000 0.943 254 D HN 0.113 nan 8.370 nan 0.000 0.514 255 K N 1.366 121.912 120.400 0.242 0.000 2.276 255 K HA 0.034 4.349 4.320 -0.009 0.000 0.283 255 K C -0.200 176.449 176.600 0.081 0.000 1.044 255 K CA -0.325 56.066 56.287 0.173 0.000 0.944 255 K CB 0.895 33.432 32.500 0.063 0.000 1.012 255 K HN 0.114 nan 8.250 nan 0.000 0.472 256 E N 4.498 124.638 120.200 -0.101 0.000 2.166 256 E HA -0.045 4.300 4.350 -0.009 0.000 0.279 256 E C 0.265 176.611 176.600 -0.423 0.000 1.095 256 E CA -0.137 55.833 56.400 -0.717 0.000 0.888 256 E CB 0.778 30.163 29.700 -0.524 0.000 1.041 256 E HN 0.486 nan 8.360 nan 0.000 0.414 257 Q N 2.482 122.003 119.800 -0.466 0.000 2.212 257 Q HA 0.138 4.473 4.340 -0.009 0.000 0.199 257 Q C 0.095 175.962 176.000 -0.223 0.000 0.950 257 Q CA 0.861 56.517 55.803 -0.246 0.000 0.863 257 Q CB 0.754 29.390 28.738 -0.169 0.000 0.944 257 Q HN 0.572 nan 8.270 nan 0.000 0.465 258 A N 0.271 122.892 122.820 -0.332 0.000 2.606 258 A HA 0.726 5.041 4.320 -0.009 0.000 0.293 258 A C -1.293 176.074 177.584 -0.361 0.000 1.082 258 A CA -0.665 51.199 52.037 -0.288 0.000 0.685 258 A CB 1.911 20.760 19.000 -0.252 0.000 1.284 258 A HN 0.067 nan 8.150 nan 0.000 0.408 259 R N 0.612 120.946 120.500 -0.276 0.000 2.564 259 R HA 0.594 4.929 4.340 -0.009 0.000 0.284 259 R C -2.416 173.768 176.300 -0.194 0.000 1.031 259 R CA -0.669 55.280 56.100 -0.250 0.000 0.904 259 R CB 1.654 31.851 30.300 -0.171 0.000 1.199 259 R HN 0.732 nan 8.270 nan 0.000 0.443 260 L N 3.067 124.166 121.223 -0.207 0.000 2.325 260 L HA 0.550 4.885 4.340 -0.009 0.000 0.281 260 L C -1.309 175.527 176.870 -0.056 0.000 1.004 260 L CA 0.163 54.952 54.840 -0.086 0.000 0.823 260 L CB 2.136 44.134 42.059 -0.101 0.000 1.236 260 L HN 0.611 nan 8.230 nan 0.000 0.415 261 T N 5.545 120.091 114.554 -0.014 0.000 2.876 261 T HA 0.677 5.021 4.350 -0.009 0.000 0.289 261 T C -1.490 173.162 174.700 -0.079 0.000 1.014 261 T CA -0.359 61.714 62.100 -0.045 0.000 0.986 261 T CB 1.662 70.503 68.868 -0.046 0.000 1.021 261 T HN 0.441 nan 8.240 nan 0.000 0.458 262 L N 3.926 125.057 121.223 -0.153 0.000 2.504 262 L HA 0.450 4.785 4.340 -0.009 0.000 0.265 262 L C -0.263 176.522 176.870 -0.141 0.000 0.975 262 L CA 0.240 54.940 54.840 -0.234 0.000 0.864 262 L CB 0.283 42.066 42.059 -0.460 0.000 1.212 262 L HN 0.720 nan 8.230 nan 0.000 0.416 263 D N 1.809 122.152 120.400 -0.095 0.000 3.497 263 D HA -0.289 4.345 4.640 -0.009 0.000 0.178 263 D C 0.357 176.624 176.300 -0.056 0.000 1.185 263 D CA 1.757 55.718 54.000 -0.066 0.000 1.091 263 D CB -0.175 40.587 40.800 -0.064 0.000 0.574 263 D HN 0.790 nan 8.370 nan 0.000 0.650 264 D N 0.045 120.417 120.400 -0.048 0.000 2.363 264 D HA 0.023 4.658 4.640 -0.009 0.000 0.226 264 D C 0.260 176.541 176.300 -0.032 0.000 1.020 264 D CA 0.669 54.648 54.000 -0.034 0.000 0.892 264 D CB -0.404 40.380 40.800 -0.027 0.000 0.900 264 D HN 0.141 nan 8.370 nan 0.000 0.531 265 T N 0.333 114.856 114.554 -0.052 0.000 2.758 265 T HA 0.493 4.837 4.350 -0.009 0.000 0.285 265 T C -0.423 174.243 174.700 -0.056 0.000 0.981 265 T CA -0.701 61.365 62.100 -0.055 0.000 0.965 265 T CB 1.360 70.179 68.868 -0.081 0.000 0.927 265 T HN 0.187 nan 8.240 nan 0.000 0.448 266 S N 3.856 119.546 115.700 -0.018 0.000 2.536 266 S HA 0.728 5.193 4.470 -0.009 0.000 0.287 266 S C -1.044 173.566 174.600 0.017 0.000 1.101 266 S CA -0.950 57.241 58.200 -0.016 0.000 0.950 266 S CB 0.968 64.155 63.200 -0.021 0.000 1.056 266 S HN 0.422 nan 8.310 nan 0.000 0.481 267 I N 3.056 123.578 120.570 -0.080 0.000 2.362 267 I HA 0.428 4.593 4.170 -0.009 0.000 0.289 267 I C 0.036 176.074 176.117 -0.133 0.000 0.994 267 I CA -0.459 60.775 61.300 -0.109 0.000 1.158 267 I CB 1.195 38.953 38.000 -0.404 0.000 1.315 267 I HN 0.674 nan 8.210 nan 0.000 0.451 268 S N 5.183 120.895 115.700 0.020 0.000 2.451 268 S HA 0.617 5.082 4.470 -0.009 0.000 0.301 268 S C -0.086 174.386 174.600 -0.214 0.000 1.116 268 S CA -0.567 57.567 58.200 -0.110 0.000 1.093 268 S CB 2.021 65.277 63.200 0.094 0.000 1.017 268 S HN 0.319 nan 8.310 nan 0.000 0.482 269 V N 4.402 124.013 119.914 -0.507 0.000 2.398 269 V HA 0.549 4.664 4.120 -0.009 0.000 0.286 269 V C -0.956 174.729 176.094 -0.681 0.000 1.026 269 V CA -0.511 61.470 62.300 -0.533 0.000 0.868 269 V CB 0.394 31.887 31.823 -0.550 0.000 0.982 269 V HN 0.743 nan 8.190 nan 0.000 0.443 270 F N 2.267 122.065 119.950 -0.253 0.000 2.532 270 F HA 0.793 5.315 4.527 -0.009 0.000 0.321 270 F C 0.328 176.021 175.800 -0.178 0.000 1.089 270 F CA -0.396 57.508 58.000 -0.161 0.000 0.926 270 F CB 2.458 41.393 39.000 -0.108 0.000 1.168 270 F HN 0.497 nan 8.300 nan 0.000 0.459 271 T N 0.023 114.614 114.554 0.061 0.000 2.802 271 T HA 0.278 4.623 4.350 -0.009 0.000 0.311 271 T C -0.929 173.791 174.700 0.033 0.000 1.405 271 T CA -0.662 61.448 62.100 0.017 0.000 1.016 271 T CB 1.284 70.136 68.868 -0.026 0.000 1.352 271 T HN 0.665 nan 8.240 nan 0.000 0.498 272 D N 0.889 121.304 120.400 0.025 0.000 2.395 272 D HA 0.179 4.813 4.640 -0.009 0.000 0.213 272 D C 0.326 176.629 176.300 0.006 0.000 1.110 272 D CA -0.134 53.876 54.000 0.018 0.000 0.835 272 D CB 0.305 41.111 40.800 0.011 0.000 0.965 272 D HN 0.242 nan 8.370 nan 0.000 0.505 273 Q N 0.890 120.694 119.800 0.007 0.000 2.260 273 Q HA 0.267 4.601 4.340 -0.009 0.000 0.238 273 Q C -1.717 174.296 176.000 0.021 0.000 0.948 273 Q CA -1.748 54.060 55.803 0.008 0.000 0.895 273 Q CB 1.418 30.158 28.738 0.004 0.000 1.218 273 Q HN 0.040 nan 8.270 nan 0.000 0.470 274 P HA 0.017 nan 4.420 nan 0.000 0.251 274 P C 0.006 177.339 177.300 0.054 0.000 1.223 274 P CA 0.552 63.675 63.100 0.037 0.000 0.796 274 P CB 0.691 32.412 31.700 0.034 0.000 1.068 275 S N -0.588 115.147 115.700 0.058 0.000 2.607 275 S HA 0.650 5.115 4.470 -0.009 0.000 0.273 275 S C -1.572 173.091 174.600 0.104 0.000 1.148 275 S CA -0.805 57.449 58.200 0.089 0.000 0.833 275 S CB 1.092 64.338 63.200 0.077 0.000 1.130 275 S HN -0.145 nan 8.310 nan 0.000 0.470 276 I N 2.408 123.077 120.570 0.164 0.000 2.466 276 I HA 0.430 4.595 4.170 -0.009 0.000 0.289 276 I C -0.981 175.274 176.117 0.229 0.000 1.026 276 I CA -1.028 60.380 61.300 0.179 0.000 1.078 276 I CB 2.168 40.286 38.000 0.198 0.000 1.249 276 I HN 0.418 nan 8.210 nan 0.000 0.429 277 V N 7.230 127.235 119.914 0.153 0.000 2.383 277 V HA 0.407 4.522 4.120 -0.009 0.000 0.275 277 V C 0.139 176.288 176.094 0.093 0.000 1.036 277 V CA -0.263 62.123 62.300 0.144 0.000 0.889 277 V CB 1.427 33.285 31.823 0.059 0.000 0.985 277 V HN 0.459 nan 8.190 nan 0.000 0.459 278 I N 6.013 126.683 120.570 0.166 0.000 2.355 278 I HA 0.432 4.597 4.170 -0.009 0.000 0.288 278 I C -0.945 175.256 176.117 0.141 0.000 0.999 278 I CA -0.354 60.947 61.300 0.002 0.000 1.163 278 I CB 1.406 39.331 38.000 -0.126 0.000 1.316 278 I HN 0.534 nan 8.210 nan 0.000 0.454 279 F N 5.739 125.611 119.950 -0.130 0.000 2.518 279 F HA 0.380 4.902 4.527 -0.008 0.000 0.323 279 F C 0.592 176.371 175.800 -0.035 0.000 1.129 279 F CA -0.809 57.162 58.000 -0.048 0.000 0.920 279 F CB 1.770 40.744 39.000 -0.044 0.000 1.160 279 F HN 0.417 nan 8.300 nan 0.000 0.440 280 T N 3.304 117.532 114.554 -0.543 0.000 3.240 280 T HA 0.496 4.841 4.350 -0.009 0.000 0.248 280 T C 0.681 174.936 174.700 -0.743 0.000 0.929 280 T CA -0.017 61.792 62.100 -0.485 0.000 0.939 280 T CB -0.527 68.245 68.868 -0.160 0.000 1.114 280 T HN 1.635 nan 8.240 nan 0.000 0.558 281 A N 1.849 123.856 122.820 -1.353 0.000 2.415 281 A HA -0.179 4.136 4.320 -0.009 0.000 0.292 281 A C 0.664 177.620 177.584 -1.046 0.000 1.452 281 A CA 0.316 51.627 52.037 -1.211 0.000 0.750 281 A CB -2.243 16.525 19.000 -0.385 0.000 1.099 281 A HN 0.747 nan 8.150 nan 0.000 0.391 282 N N 0.382 118.473 118.700 -1.015 0.000 3.210 282 N HA 0.239 4.974 4.740 -0.009 0.000 0.314 282 N C 0.199 175.604 175.510 -0.176 0.000 1.291 282 N CA 0.205 52.949 53.050 -0.511 0.000 1.202 282 N CB -0.507 37.931 38.487 -0.082 0.000 1.475 282 N HN 0.666 nan 8.380 nan 0.000 0.554 283 F N 0.149 120.182 119.950 0.139 0.000 2.804 283 F HA 0.135 4.657 4.527 -0.009 0.000 0.303 283 F C 2.063 177.968 175.800 0.175 0.000 1.154 283 F CA -0.157 57.952 58.000 0.182 0.000 1.401 283 F CB -0.096 38.981 39.000 0.128 0.000 1.106 283 F HN 0.292 nan 8.300 nan 0.000 0.568 284 G N 0.985 110.030 108.800 0.407 0.000 2.622 284 G HA2 -0.392 3.563 3.960 -0.009 0.000 0.307 284 G HA3 -0.392 3.563 3.960 -0.009 0.000 0.307 284 G C 0.619 175.579 174.900 0.100 0.000 1.226 284 G CA 0.713 45.866 45.100 0.088 0.000 0.997 284 G HN 0.277 nan 8.290 nan 0.000 0.551 285 D N 0.567 121.002 120.400 0.058 0.000 2.339 285 D HA 0.203 4.838 4.640 -0.009 0.000 0.217 285 D C 2.373 178.711 176.300 0.064 0.000 1.050 285 D CA 0.447 54.475 54.000 0.046 0.000 0.856 285 D CB 0.190 41.000 40.800 0.017 0.000 0.922 285 D HN 0.359 nan 8.370 nan 0.000 0.518 286 L N 1.227 122.512 121.223 0.104 0.000 2.034 286 L HA -0.164 4.171 4.340 -0.009 0.000 0.217 286 L C 1.391 178.282 176.870 0.034 0.000 1.077 286 L CA 2.365 57.247 54.840 0.071 0.000 0.769 286 L CB -0.715 41.398 42.059 0.091 0.000 0.890 286 L HN 0.225 nan 8.230 nan 0.000 0.435 287 G N -0.271 108.563 108.800 0.056 0.000 2.272 287 G HA2 -0.278 3.677 3.960 -0.009 0.000 0.280 287 G HA3 -0.278 3.677 3.960 -0.009 0.000 0.280 287 G C 0.383 175.294 174.900 0.019 0.000 1.067 287 G CA 0.438 45.564 45.100 0.043 0.000 0.902 287 G HN 0.613 nan 8.290 nan 0.000 0.500 288 T N 0.330 114.890 114.554 0.010 0.000 2.940 288 T HA 0.337 4.682 4.350 -0.009 0.000 0.309 288 T C 1.052 175.768 174.700 0.026 0.000 1.056 288 T CA 0.199 62.280 62.100 -0.030 0.000 1.137 288 T CB 0.812 69.658 68.868 -0.037 0.000 0.976 288 T HN 0.336 nan 8.240 nan 0.000 0.547 289 L N 3.708 124.882 121.223 -0.083 0.000 2.275 289 L HA 0.382 4.717 4.340 -0.009 0.000 0.288 289 L C -0.915 175.879 176.870 -0.128 0.000 1.046 289 L CA -0.617 54.200 54.840 -0.038 0.000 0.805 289 L CB 0.536 42.548 42.059 -0.078 0.000 1.193 289 L HN 0.679 nan 8.230 nan 0.000 0.426 290 Y N 2.849 123.131 120.300 -0.030 0.000 2.338 290 Y HA 0.309 4.854 4.550 -0.009 0.000 0.328 290 Y C 0.093 175.894 175.900 -0.165 0.000 0.965 290 Y CA -0.760 57.220 58.100 -0.199 0.000 1.208 290 Y CB 0.601 38.864 38.460 -0.328 0.000 1.132 290 Y HN 0.523 nan 8.280 nan 0.000 0.469 291 H N 2.836 121.998 119.070 0.153 0.000 2.826 291 H HA -0.181 4.370 4.556 -0.008 0.000 0.306 291 H C 0.336 175.720 175.328 0.093 0.000 1.235 291 H CA 0.882 57.001 56.048 0.117 0.000 1.150 291 H CB -1.227 28.623 29.762 0.145 0.000 1.409 291 H HN 0.848 nan 8.280 nan 0.000 0.420 292 E N -2.329 117.947 120.200 0.127 0.000 4.028 292 E HA -0.181 4.163 4.350 -0.009 0.000 0.343 292 E C 0.185 176.836 176.600 0.086 0.000 0.700 292 E CA 1.295 57.745 56.400 0.083 0.000 1.288 292 E CB -0.681 29.067 29.700 0.081 0.000 1.677 292 E HN 0.635 nan 8.360 nan 0.000 0.424 293 K N 1.363 121.837 120.400 0.123 0.000 2.211 293 K HA 0.324 4.639 4.320 -0.009 0.000 0.275 293 K C 0.394 177.062 176.600 0.114 0.000 1.024 293 K CA -0.525 55.831 56.287 0.115 0.000 0.887 293 K CB 1.642 34.223 32.500 0.135 0.000 1.084 293 K HN -0.053 nan 8.250 nan 0.000 0.463 294 K N 2.910 123.359 120.400 0.081 0.000 2.379 294 K HA -0.048 4.267 4.320 -0.009 0.000 0.284 294 K C 0.029 176.686 176.600 0.094 0.000 1.044 294 K CA 0.012 56.344 56.287 0.076 0.000 0.974 294 K CB 0.590 33.119 32.500 0.048 0.000 0.962 294 K HN 0.437 nan 8.250 nan 0.000 0.474 295 Q N 3.297 123.172 119.800 0.126 0.000 2.352 295 Q HA 0.176 4.511 4.340 -0.009 0.000 0.260 295 Q C -0.557 175.496 176.000 0.089 0.000 0.976 295 Q CA -0.695 55.175 55.803 0.111 0.000 0.881 295 Q CB 0.930 29.766 28.738 0.163 0.000 1.235 295 Q HN 0.515 nan 8.270 nan 0.000 0.419 296 V N 1.125 121.078 119.914 0.065 0.000 2.850 296 V HA 0.352 4.467 4.120 -0.009 0.000 0.315 296 V C -0.318 175.815 176.094 0.065 0.000 1.064 296 V CA -0.961 61.380 62.300 0.068 0.000 0.979 296 V CB 1.315 33.166 31.823 0.048 0.000 1.039 296 V HN 0.960 nan 8.190 nan 0.000 0.452 297 H N 2.499 121.529 119.070 -0.066 0.000 3.094 297 H HA 0.138 4.689 4.556 -0.009 0.000 0.320 297 H C 0.751 175.937 175.328 -0.236 0.000 1.000 297 H CA 1.914 57.840 56.048 -0.203 0.000 1.413 297 H CB -0.519 29.043 29.762 -0.334 0.000 1.405 297 H HN 1.029 nan 8.280 nan 0.000 0.586 298 H N 0.430 119.095 119.070 -0.675 0.000 3.428 298 H HA -0.155 4.396 4.556 -0.009 0.000 0.204 298 H C 1.346 176.525 175.328 -0.249 0.000 1.078 298 H CA 0.186 55.904 56.048 -0.551 0.000 1.183 298 H CB -1.333 28.008 29.762 -0.703 0.000 1.132 298 H HN 0.819 nan 8.280 nan 0.000 0.323 299 G N 0.820 109.579 108.800 -0.067 0.000 3.295 299 G HA2 0.441 4.396 3.960 -0.009 0.000 0.231 299 G HA3 0.441 4.396 3.960 -0.009 0.000 0.231 299 G C 0.656 175.492 174.900 -0.108 0.000 1.277 299 G CA 0.644 45.710 45.100 -0.058 0.000 1.013 299 G HN 0.645 nan 8.290 nan 0.000 0.509 300 G N -0.869 107.873 108.800 -0.097 0.000 2.368 300 G HA2 0.457 4.412 3.960 -0.009 0.000 0.293 300 G HA3 0.457 4.412 3.960 -0.009 0.000 0.293 300 G C -1.901 173.021 174.900 0.037 0.000 1.467 300 G CA -0.693 44.400 45.100 -0.012 0.000 0.804 300 G HN 0.544 nan 8.290 nan 0.000 0.535 301 I N 0.602 121.258 120.570 0.143 0.000 2.722 301 I HA 0.687 4.851 4.170 -0.009 0.000 0.292 301 I C -0.018 176.073 176.117 -0.045 0.000 1.267 301 I CA -0.601 60.680 61.300 -0.031 0.000 1.036 301 I CB 2.381 40.275 38.000 -0.176 0.000 1.281 301 I HN 0.913 nan 8.210 nan 0.000 0.423 302 T N 2.618 117.016 114.554 -0.261 0.000 2.944 302 T HA 0.626 4.971 4.350 -0.009 0.000 0.284 302 T C -0.735 173.638 174.700 -0.546 0.000 1.010 302 T CA -0.392 61.519 62.100 -0.314 0.000 1.025 302 T CB 1.445 70.050 68.868 -0.438 0.000 1.079 302 T HN 0.347 nan 8.240 nan 0.000 0.516 303 F N 0.283 120.308 119.950 0.124 0.000 2.769 303 F HA 0.344 4.866 4.527 -0.008 0.000 0.358 303 F C 0.154 176.044 175.800 0.150 0.000 1.285 303 F CA -0.835 57.268 58.000 0.173 0.000 1.199 303 F CB 0.976 40.175 39.000 0.332 0.000 1.558 303 F HN 0.607 nan 8.300 nan 0.000 0.583 304 E N 1.750 122.016 120.200 0.109 0.000 1.932 304 E HA 0.228 4.573 4.350 -0.009 0.000 0.275 304 E C -0.650 176.001 176.600 0.086 0.000 1.159 304 E CA -0.317 56.114 56.400 0.053 0.000 0.905 304 E CB 0.411 30.070 29.700 -0.069 0.000 1.059 304 E HN 0.382 nan 8.360 nan 0.000 0.400 305 C N 4.241 123.604 119.300 0.105 0.000 2.415 305 C HA 0.313 4.767 4.460 -0.009 0.000 0.369 305 C C 0.375 175.367 174.990 0.004 0.000 1.279 305 C CA -0.320 58.735 59.018 0.061 0.000 1.886 305 C CB -1.191 26.574 27.740 0.042 0.000 2.468 305 C HN 0.839 nan 8.230 nan 0.000 0.553 306 Q N 1.385 121.188 119.800 0.004 0.000 2.944 306 Q HA 0.491 4.826 4.340 -0.009 0.000 0.328 306 Q C -1.898 174.105 176.000 0.004 0.000 0.810 306 Q CA -0.846 54.942 55.803 -0.024 0.000 0.847 306 Q CB 0.679 29.386 28.738 -0.052 0.000 1.408 306 Q HN 0.265 nan 8.270 nan 0.000 0.484 307 V N 1.723 121.639 119.914 0.003 0.000 2.546 307 V HA 0.299 4.414 4.120 -0.009 0.000 0.284 307 V C 0.305 176.403 176.094 0.007 0.000 1.050 307 V CA -0.044 62.266 62.300 0.016 0.000 0.981 307 V CB 1.407 33.246 31.823 0.026 0.000 0.990 307 V HN 0.713 nan 8.190 nan 0.000 0.474 308 S N 6.466 122.173 115.700 0.012 0.000 2.558 308 S HA 0.142 4.607 4.470 -0.009 0.000 0.288 308 S C -2.071 172.520 174.600 -0.015 0.000 1.318 308 S CA -0.743 57.458 58.200 0.001 0.000 1.056 308 S CB 0.471 63.669 63.200 -0.003 0.000 0.853 308 S HN 0.616 nan 8.310 nan 0.000 0.505 309 P HA 0.308 nan 4.420 nan 0.000 0.272 309 P C 0.711 177.983 177.300 -0.047 0.000 1.230 309 P CA 0.465 63.541 63.100 -0.040 0.000 0.788 309 P CB 0.267 31.930 31.700 -0.062 0.000 0.949 310 G N 0.543 109.317 108.800 -0.043 0.000 2.159 310 G HA2 -0.269 3.686 3.960 -0.009 0.000 0.227 310 G HA3 -0.269 3.686 3.960 -0.009 0.000 0.227 310 G C 0.971 175.853 174.900 -0.030 0.000 0.986 310 G CA 0.427 45.500 45.100 -0.044 0.000 0.651 310 G HN 0.613 nan 8.290 nan 0.000 0.523 311 S N -0.316 115.374 115.700 -0.017 0.000 2.507 311 S HA 0.051 4.516 4.470 -0.009 0.000 0.235 311 S C 1.660 176.258 174.600 -0.003 0.000 0.988 311 S CA 1.611 59.807 58.200 -0.007 0.000 0.944 311 S CB 0.022 63.224 63.200 0.004 0.000 0.762 311 S HN 0.471 nan 8.310 nan 0.000 0.526 312 E N 1.230 121.426 120.200 -0.006 0.000 2.150 312 E HA -0.049 4.295 4.350 -0.009 0.000 0.193 312 E C 1.921 178.516 176.600 -0.007 0.000 0.985 312 E CA 1.179 57.577 56.400 -0.003 0.000 0.814 312 E CB -0.132 29.565 29.700 -0.006 0.000 0.752 312 E HN 0.528 nan 8.360 nan 0.000 0.466 313 Q N -0.871 118.920 119.800 -0.015 0.000 2.378 313 Q HA 0.311 4.646 4.340 -0.009 0.000 0.229 313 Q C 0.065 176.054 176.000 -0.017 0.000 0.882 313 Q CA 0.368 56.161 55.803 -0.017 0.000 0.936 313 Q CB 1.009 29.732 28.738 -0.025 0.000 1.092 313 Q HN 0.198 nan 8.270 nan 0.000 0.535 314 I N 1.653 122.212 120.570 -0.019 0.000 2.668 314 I HA 0.230 4.395 4.170 -0.009 0.000 0.276 314 I C -1.940 174.172 176.117 -0.009 0.000 1.139 314 I CA -1.800 59.489 61.300 -0.018 0.000 1.133 314 I CB 1.618 39.600 38.000 -0.029 0.000 1.327 314 I HN -0.143 nan 8.210 nan 0.000 0.520 315 P HA -0.172 nan 4.420 nan 0.000 0.218 315 P C 1.038 178.342 177.300 0.006 0.000 1.146 315 P CA 1.357 64.459 63.100 0.004 0.000 0.813 315 P CB 0.275 31.979 31.700 0.006 0.000 0.778 316 E N -0.187 120.015 120.200 0.003 0.000 2.160 316 E HA -0.133 4.212 4.350 -0.009 0.000 0.195 316 E C 1.972 178.577 176.600 0.008 0.000 0.991 316 E CA 0.789 57.193 56.400 0.006 0.000 0.810 316 E CB -1.375 28.328 29.700 0.005 0.000 0.742 316 E HN 0.294 nan 8.360 nan 0.000 0.466 317 L N -0.566 120.659 121.223 0.003 0.000 2.191 317 L HA 0.006 4.341 4.340 -0.009 0.000 0.212 317 L C 1.225 178.103 176.870 0.014 0.000 1.103 317 L CA 0.868 55.711 54.840 0.006 0.000 0.769 317 L CB -0.619 41.438 42.059 -0.004 0.000 0.908 317 L HN 0.300 nan 8.230 nan 0.000 0.438 318 G N -0.719 108.090 108.800 0.016 0.000 2.346 318 G HA2 0.052 4.006 3.960 -0.009 0.000 0.294 318 G HA3 0.052 4.006 3.960 -0.009 0.000 0.294 318 G C -2.143 172.773 174.900 0.027 0.000 1.294 318 G CA -0.487 44.627 45.100 0.024 0.000 0.962 318 G HN 0.017 nan 8.290 nan 0.000 0.508 319 D N -0.631 119.792 120.400 0.037 0.000 2.686 319 D HA 0.503 5.138 4.640 -0.009 0.000 0.249 319 D C 1.143 177.480 176.300 0.062 0.000 1.260 319 D CA -0.394 53.632 54.000 0.043 0.000 0.910 319 D CB 1.041 41.866 40.800 0.042 0.000 1.323 319 D HN 0.933 nan 8.370 nan 0.000 0.561 320 I N 1.126 121.733 120.570 0.061 0.000 3.806 320 I HA 0.256 4.421 4.170 -0.009 0.000 0.321 320 I C 0.226 176.404 176.117 0.101 0.000 1.315 320 I CA -0.528 60.822 61.300 0.083 0.000 1.148 320 I CB -0.279 37.755 38.000 0.056 0.000 1.028 320 I HN 0.182 nan 8.210 nan 0.000 0.415 321 S N 1.762 117.514 115.700 0.086 0.000 2.585 321 S HA 0.507 4.972 4.470 -0.009 0.000 0.273 321 S C -0.560 174.103 174.600 0.105 0.000 1.339 321 S CA -0.651 57.597 58.200 0.080 0.000 1.028 321 S CB 2.055 65.288 63.200 0.054 0.000 0.906 321 S HN 0.377 nan 8.310 nan 0.000 0.528 322 L N 1.685 122.959 121.223 0.085 0.000 2.404 322 L HA 0.569 4.904 4.340 -0.009 0.000 0.272 322 L C -1.001 175.891 176.870 0.037 0.000 0.980 322 L CA -0.550 54.339 54.840 0.083 0.000 0.836 322 L CB 1.437 43.539 42.059 0.073 0.000 1.238 322 L HN 0.561 nan 8.230 nan 0.000 0.408 323 K N 3.529 123.952 120.400 0.038 0.000 2.270 323 K HA 0.557 4.872 4.320 -0.009 0.000 0.276 323 K C 0.024 176.628 176.600 0.007 0.000 1.023 323 K CA -0.103 56.196 56.287 0.021 0.000 0.955 323 K CB 1.120 33.636 32.500 0.026 0.000 0.975 323 K HN 0.756 nan 8.250 nan 0.000 0.471 324 A N 1.118 123.938 122.820 -0.000 0.000 2.584 324 A HA 0.336 4.650 4.320 -0.009 0.000 0.239 324 A C 1.387 178.969 177.584 -0.004 0.000 1.043 324 A CA 1.182 53.214 52.037 -0.009 0.000 0.756 324 A CB -0.773 18.224 19.000 -0.006 0.000 0.963 324 A HN 0.945 nan 8.150 nan 0.000 0.511 325 G N 1.238 110.031 108.800 -0.012 0.000 2.234 325 G HA2 -0.214 3.741 3.960 -0.009 0.000 0.260 325 G HA3 -0.214 3.741 3.960 -0.009 0.000 0.260 325 G C 0.124 175.026 174.900 0.003 0.000 0.987 325 G CA 0.494 45.591 45.100 -0.005 0.000 0.625 325 G HN 0.884 nan 8.290 nan 0.000 0.532 326 E N 0.685 120.892 120.200 0.011 0.000 2.313 326 E HA 0.360 4.705 4.350 -0.009 0.000 0.276 326 E C 0.136 176.758 176.600 0.036 0.000 1.031 326 E CA -0.447 55.969 56.400 0.027 0.000 0.857 326 E CB 1.302 31.027 29.700 0.042 0.000 1.040 326 E HN 0.331 nan 8.360 nan 0.000 0.408 327 K N 3.567 123.994 120.400 0.044 0.000 2.285 327 K HA 0.061 4.376 4.320 -0.009 0.000 0.286 327 K C -1.084 175.580 176.600 0.107 0.000 1.072 327 K CA -0.308 56.015 56.287 0.060 0.000 0.913 327 K CB 0.266 32.796 32.500 0.049 0.000 1.067 327 K HN 0.415 nan 8.250 nan 0.000 0.479 328 Y N 3.478 123.776 120.300 -0.004 0.000 2.309 328 Y HA 0.175 4.720 4.550 -0.008 0.000 0.327 328 Y C -0.595 175.346 175.900 0.068 0.000 1.172 328 Y CA 0.233 58.362 58.100 0.049 0.000 1.280 328 Y CB 0.938 39.449 38.460 0.085 0.000 1.234 328 Y HN 0.592 nan 8.280 nan 0.000 0.512 329 Q N 3.981 123.522 119.800 -0.432 0.000 2.315 329 Q HA 0.766 5.101 4.340 -0.009 0.000 0.273 329 Q C -1.769 173.965 176.000 -0.444 0.000 1.053 329 Q CA -1.132 54.520 55.803 -0.251 0.000 0.817 329 Q CB 2.315 31.061 28.738 0.013 0.000 1.326 329 Q HN 0.840 nan 8.270 nan 0.000 0.423 330 A N 1.391 124.115 122.820 -0.159 0.000 2.515 330 A HA 0.910 5.225 4.320 -0.009 0.000 0.298 330 A C -1.145 176.612 177.584 0.287 0.000 1.059 330 A CA -0.496 51.539 52.037 -0.002 0.000 0.698 330 A CB 2.209 21.169 19.000 -0.066 0.000 1.289 330 A HN 0.505 nan 8.150 nan 0.000 0.404 331 T N 1.410 116.101 114.554 0.229 0.000 2.971 331 T HA 0.688 5.033 4.350 -0.009 0.000 0.304 331 T C -0.854 173.917 174.700 0.119 0.000 1.038 331 T CA -0.280 61.965 62.100 0.240 0.000 1.007 331 T CB 1.770 70.742 68.868 0.174 0.000 1.055 331 T HN 0.668 nan 8.240 nan 0.000 0.451 332 T N 3.228 117.830 114.554 0.080 0.000 2.916 332 T HA 0.694 5.039 4.350 -0.009 0.000 0.298 332 T C -0.755 173.818 174.700 -0.212 0.000 1.031 332 T CA -0.506 61.555 62.100 -0.064 0.000 0.993 332 T CB 0.884 69.735 68.868 -0.029 0.000 1.045 332 T HN 0.459 nan 8.240 nan 0.000 0.454 333 I N 2.626 123.024 120.570 -0.288 0.000 2.582 333 I HA 0.454 4.619 4.170 -0.009 0.000 0.292 333 I C -1.445 174.480 176.117 -0.320 0.000 1.066 333 I CA -1.038 60.127 61.300 -0.225 0.000 1.053 333 I CB 2.107 40.108 38.000 0.000 0.000 1.241 333 I HN 0.613 nan 8.210 nan 0.000 0.421 334 Y N 3.680 124.016 120.300 0.061 0.000 2.345 334 Y HA 0.402 4.946 4.550 -0.009 0.000 0.331 334 Y C 0.302 176.509 175.900 0.511 0.000 0.959 334 Y CA -0.598 57.676 58.100 0.289 0.000 1.204 334 Y CB 1.985 40.735 38.460 0.482 0.000 1.135 334 Y HN 0.406 nan 8.280 nan 0.000 0.477 335 S N 4.390 120.407 115.700 0.527 0.000 2.442 335 S HA 0.527 4.992 4.470 -0.009 0.000 0.297 335 S C -1.013 173.732 174.600 0.241 0.000 1.131 335 S CA -0.625 57.814 58.200 0.399 0.000 1.092 335 S CB 0.311 63.725 63.200 0.357 0.000 0.998 335 S HN 0.592 nan 8.310 nan 0.000 0.478 336 L N 6.858 128.186 121.223 0.175 0.000 2.312 336 L HA 0.600 4.935 4.340 -0.009 0.000 0.281 336 L C -0.763 175.923 176.870 -0.305 0.000 1.070 336 L CA 0.283 55.096 54.840 -0.046 0.000 0.805 336 L CB 0.695 42.715 42.059 -0.066 0.000 1.174 336 L HN 0.721 nan 8.230 nan 0.000 0.434 337 H N 2.701 121.786 119.070 0.025 0.000 2.851 337 H HA 0.461 5.012 4.556 -0.009 0.000 0.372 337 H C -1.045 174.273 175.328 -0.017 0.000 1.158 337 H CA -0.784 55.276 56.048 0.019 0.000 1.159 337 H CB 2.159 31.935 29.762 0.023 0.000 1.757 337 H HN 0.513 nan 8.280 nan 0.000 0.546 338 T N 3.198 117.822 114.554 0.115 0.000 2.847 338 T HA 0.210 4.555 4.350 -0.009 0.000 0.291 338 T C -0.139 174.585 174.700 0.038 0.000 0.998 338 T CA -1.016 61.112 62.100 0.046 0.000 0.967 338 T CB 1.073 69.949 68.868 0.013 0.000 0.954 338 T HN 0.409 nan 8.240 nan 0.000 0.441 339 K N 3.664 124.074 120.400 0.016 0.000 2.436 339 K HA 0.457 4.772 4.320 -0.009 0.000 0.275 339 K C -0.203 176.400 176.600 0.004 0.000 0.999 339 K CA -0.402 55.890 56.287 0.007 0.000 0.980 339 K CB 0.809 33.305 32.500 -0.007 0.000 0.919 339 K HN 0.404 nan 8.250 nan 0.000 0.484 340 L N 0.000 121.227 121.223 0.006 0.000 2.949 340 L HA 0.000 4.335 4.340 -0.009 0.000 0.249 340 L CA 0.000 54.842 54.840 0.004 0.000 0.813 340 L CB 0.000 42.064 42.059 0.008 0.000 0.961 340 L HN 0.000 nan 8.230 nan 0.000 0.502