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 1e69_1_D DATA FIRST_RESID 1 DATA SEQUENCE MRLKKLYLKG FKSFGRPSLI GFSDRVTAIV GPNGSGKSNI IDAIKWVFGE DATA SEQUENCE XXXXXXXXXX KFDMIFAGSE NLPPAGSAYV ELVFEENGEE ITVARELKRT DATA SEQUENCE GENTYYLNGS PVRLKDIRDR FAGTGLGVDF YSIVGQGQID RIVNAXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXYQRVNESF NRFISLLFFG GEGRLXXXXX DATA SEQUENCE XXXXXXXXXE ISIRKPGRRD QKLSLLSGGE KALVGLALLF ALMEIKPSPF DATA SEQUENCE YVLDEVDSPL DDYNAERFKR LLKENSKHTQ FIVITHNKIV MEAADLLHGV DATA SEQUENCE TMVNGVSAIV PVEV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.444 176.300 0.239 0.000 1.140 1 M CA 0.000 55.398 55.300 0.163 0.000 0.988 1 M CB 0.000 32.683 32.600 0.138 0.000 1.302 2 R N 2.691 123.361 120.500 0.283 0.000 2.854 2 R HA 0.675 5.015 4.340 0.000 0.000 0.271 2 R C -1.304 175.160 176.300 0.273 0.000 0.994 2 R CA -0.987 55.275 56.100 0.269 0.000 0.945 2 R CB 2.398 32.796 30.300 0.162 0.000 1.194 2 R HN 0.707 nan 8.270 nan 0.000 0.476 3 L N 2.576 123.852 121.223 0.088 0.000 2.290 3 L HA 0.215 4.555 4.340 0.000 0.000 0.284 3 L C 0.224 177.001 176.870 -0.155 0.000 1.078 3 L CA 0.057 54.683 54.840 -0.356 0.000 0.815 3 L CB 0.773 42.396 42.059 -0.727 0.000 1.162 3 L HN 0.616 nan 8.230 nan 0.000 0.435 4 K N 3.626 123.973 120.400 -0.088 0.000 2.367 4 K HA 0.281 4.601 4.320 0.000 0.000 0.198 4 K C -0.274 176.435 176.600 0.182 0.000 1.132 4 K CA 0.671 57.014 56.287 0.093 0.000 0.941 4 K CB 0.655 33.200 32.500 0.075 0.000 1.052 4 K HN 0.515 nan 8.250 nan 0.000 0.507 5 K N 0.307 120.778 120.400 0.119 0.000 2.527 5 K HA 0.387 4.707 4.320 0.000 0.000 0.260 5 K C -1.372 175.298 176.600 0.116 0.000 0.937 5 K CA -0.564 55.795 56.287 0.120 0.000 0.826 5 K CB 2.642 35.172 32.500 0.050 0.000 1.359 5 K HN -0.116 nan 8.250 nan 0.000 0.434 6 L N 2.963 124.259 121.223 0.121 0.000 2.362 6 L HA 0.506 4.846 4.340 0.000 0.000 0.275 6 L C -1.768 175.140 176.870 0.062 0.000 0.998 6 L CA -0.905 53.985 54.840 0.083 0.000 0.820 6 L CB 1.175 43.297 42.059 0.105 0.000 1.270 6 L HN 0.741 nan 8.230 nan 0.000 0.415 7 Y N 5.434 125.697 120.300 -0.061 0.000 2.338 7 Y HA 0.566 5.116 4.550 0.000 0.000 0.333 7 Y C -1.462 174.414 175.900 -0.039 0.000 0.968 7 Y CA -0.603 57.474 58.100 -0.039 0.000 1.123 7 Y CB 1.337 39.815 38.460 0.030 0.000 1.165 7 Y HN 0.459 nan 8.280 nan 0.000 0.452 8 L N 5.551 126.384 121.223 -0.651 0.000 2.322 8 L HA 0.643 4.983 4.340 0.000 0.000 0.269 8 L C -1.018 175.465 176.870 -0.644 0.000 1.012 8 L CA -1.235 53.286 54.840 -0.531 0.000 0.815 8 L CB 1.914 43.678 42.059 -0.491 0.000 1.295 8 L HN 0.559 nan 8.230 nan 0.000 0.438 9 K N 1.168 121.403 120.400 -0.275 0.000 2.530 9 K HA 0.368 4.688 4.320 0.000 0.000 0.338 9 K C -0.308 176.291 176.600 -0.001 0.000 1.340 9 K CA 0.465 56.646 56.287 -0.177 0.000 1.096 9 K CB 0.314 32.687 32.500 -0.212 0.000 1.398 9 K HN 0.696 nan 8.250 nan 0.000 0.503 10 G N 2.781 111.572 108.800 -0.015 0.000 2.132 10 G HA2 -0.241 3.720 3.960 0.000 0.000 0.234 10 G HA3 -0.241 3.720 3.960 0.000 0.000 0.234 10 G C -0.659 174.303 174.900 0.103 0.000 0.989 10 G CA 0.098 45.234 45.100 0.061 0.000 0.676 10 G HN 0.518 nan 8.290 nan 0.000 0.522 11 F N 2.395 122.296 119.950 -0.082 0.000 2.388 11 F HA 0.592 5.119 4.527 0.000 0.000 0.358 11 F C 1.244 177.026 175.800 -0.030 0.000 1.122 11 F CA -0.363 57.536 58.000 -0.168 0.000 1.056 11 F CB 0.444 39.269 39.000 -0.292 0.000 1.155 11 F HN 0.357 nan 8.300 nan 0.000 0.461 12 K N 1.459 121.463 120.400 -0.660 0.000 1.931 12 K HA -0.342 3.978 4.320 0.000 0.000 0.126 12 K C 1.350 177.935 176.600 -0.025 0.000 1.372 12 K CA 1.784 57.815 56.287 -0.427 0.000 0.483 12 K CB -1.487 30.608 32.500 -0.674 0.000 0.562 12 K HN 0.690 nan 8.250 nan 0.000 0.923 13 S N 0.773 116.480 115.700 0.011 0.000 2.584 13 S HA -0.072 4.398 4.470 0.000 0.000 0.240 13 S C 0.564 175.040 174.600 -0.206 0.000 0.975 13 S CA 0.691 58.883 58.200 -0.014 0.000 0.949 13 S CB -0.336 62.802 63.200 -0.103 0.000 0.761 13 S HN 0.327 nan 8.310 nan 0.000 0.536 14 F N 2.263 122.117 119.950 -0.159 0.000 2.451 14 F HA 0.557 5.084 4.527 0.000 0.000 0.356 14 F C 1.585 177.085 175.800 -0.499 0.000 1.178 14 F CA -0.868 56.981 58.000 -0.252 0.000 1.210 14 F CB 0.467 39.382 39.000 -0.142 0.000 1.504 14 F HN 0.167 nan 8.300 nan 0.000 0.598 15 G N 2.817 111.090 108.800 -0.879 0.000 2.408 15 G HA2 -0.048 3.912 3.960 0.000 0.000 0.215 15 G HA3 -0.048 3.912 3.960 0.000 0.000 0.215 15 G C 0.860 175.379 174.900 -0.636 0.000 1.156 15 G CA -0.095 44.079 45.100 -1.544 0.000 0.793 15 G HN 0.330 nan 8.290 nan 0.000 0.535 16 R N 0.479 120.747 120.500 -0.387 0.000 2.486 16 R HA 0.377 4.717 4.340 0.000 0.000 0.286 16 R C -2.690 173.530 176.300 -0.134 0.000 0.999 16 R CA -1.920 54.059 56.100 -0.201 0.000 0.993 16 R CB 0.902 31.113 30.300 -0.149 0.000 1.084 16 R HN -0.043 nan 8.270 nan 0.000 0.487 17 P HA -0.025 nan 4.420 nan 0.000 0.258 17 P C -1.040 176.197 177.300 -0.105 0.000 1.187 17 P CA 0.680 63.698 63.100 -0.136 0.000 0.767 17 P CB 0.635 32.344 31.700 0.015 0.000 0.770 18 S N 3.383 118.959 115.700 -0.206 0.000 2.532 18 S HA 0.644 5.114 4.470 0.000 0.000 0.301 18 S C -0.824 173.715 174.600 -0.102 0.000 1.083 18 S CA -0.662 57.483 58.200 -0.091 0.000 1.025 18 S CB 0.986 64.199 63.200 0.022 0.000 1.056 18 S HN 0.328 nan 8.310 nan 0.000 0.494 19 L N 3.898 125.105 121.223 -0.027 0.000 2.441 19 L HA 0.594 4.934 4.340 0.000 0.000 0.270 19 L C -1.628 175.162 176.870 -0.132 0.000 0.973 19 L CA -0.355 54.493 54.840 0.014 0.000 0.842 19 L CB 0.915 43.038 42.059 0.107 0.000 1.239 19 L HN 0.697 nan 8.230 nan 0.000 0.406 20 I N 3.499 123.930 120.570 -0.233 0.000 2.493 20 I HA 0.564 4.734 4.170 0.000 0.000 0.298 20 I C 0.717 176.561 176.117 -0.454 0.000 0.998 20 I CA -0.588 60.416 61.300 -0.494 0.000 1.137 20 I CB 2.164 39.736 38.000 -0.713 0.000 1.310 20 I HN 0.641 nan 8.210 nan 0.000 0.445 21 G N 4.286 112.855 108.800 -0.384 0.000 2.441 21 G HA2 0.746 4.706 3.960 0.000 0.000 0.334 21 G HA3 0.746 4.706 3.960 0.000 0.000 0.334 21 G C -1.390 173.261 174.900 -0.416 0.000 1.161 21 G CA -0.299 44.660 45.100 -0.235 0.000 0.935 21 G HN 0.327 nan 8.290 nan 0.000 0.488 22 F N -0.242 119.733 119.950 0.042 0.000 2.551 22 F HA 0.549 5.076 4.527 0.000 0.000 0.316 22 F C 0.676 176.483 175.800 0.013 0.000 1.089 22 F CA -0.752 57.261 58.000 0.021 0.000 0.915 22 F CB 2.533 41.499 39.000 -0.056 0.000 1.186 22 F HN 0.466 nan 8.300 nan 0.000 0.456 23 S N 0.854 116.677 115.700 0.205 0.000 2.603 23 S HA 0.084 4.555 4.470 0.000 0.000 0.268 23 S C 0.882 175.558 174.600 0.128 0.000 1.317 23 S CA -0.560 57.711 58.200 0.118 0.000 1.012 23 S CB 0.500 63.746 63.200 0.076 0.000 0.926 23 S HN 0.670 nan 8.310 nan 0.000 0.539 24 D N 2.325 122.780 120.400 0.091 0.000 2.350 24 D HA 0.007 4.648 4.640 0.000 0.000 0.216 24 D C 1.326 177.677 176.300 0.085 0.000 0.968 24 D CA 0.939 54.990 54.000 0.085 0.000 0.894 24 D CB 0.299 41.138 40.800 0.065 0.000 0.909 24 D HN 0.449 nan 8.370 nan 0.000 0.520 25 R N -0.132 120.420 120.500 0.088 0.000 2.366 25 R HA 0.331 4.671 4.340 0.000 0.000 0.113 25 R C 0.055 176.449 176.300 0.157 0.000 1.519 25 R CA -0.496 55.666 56.100 0.104 0.000 1.310 25 R CB -0.017 30.315 30.300 0.053 0.000 1.109 25 R HN -0.212 nan 8.270 nan 0.000 0.432 26 V N 2.494 122.480 119.914 0.120 0.000 2.461 26 V HA 0.223 4.343 4.120 0.000 0.000 0.275 26 V C -0.292 175.869 176.094 0.112 0.000 1.047 26 V CA 0.148 62.526 62.300 0.130 0.000 0.955 26 V CB 1.201 33.043 31.823 0.032 0.000 0.988 26 V HN 0.537 nan 8.190 nan 0.000 0.471 27 T N 4.444 119.097 114.554 0.165 0.000 2.812 27 T HA 0.702 5.052 4.350 0.000 0.000 0.282 27 T C -0.117 174.678 174.700 0.159 0.000 0.990 27 T CA -0.327 61.868 62.100 0.158 0.000 0.960 27 T CB 1.631 70.687 68.868 0.314 0.000 0.948 27 T HN 0.882 nan 8.240 nan 0.000 0.438 28 A N 3.614 126.489 122.820 0.092 0.000 2.318 28 A HA 0.789 5.109 4.320 0.000 0.000 0.324 28 A C -0.356 177.302 177.584 0.123 0.000 1.170 28 A CA -0.724 51.377 52.037 0.108 0.000 0.810 28 A CB 0.360 19.401 19.000 0.068 0.000 1.198 28 A HN 0.900 nan 8.150 nan 0.000 0.484 29 I N 3.797 124.461 120.570 0.157 0.000 2.330 29 I HA 0.321 4.491 4.170 0.000 0.000 0.286 29 I C -0.580 175.619 176.117 0.135 0.000 1.025 29 I CA -0.404 60.994 61.300 0.164 0.000 1.197 29 I CB 1.244 39.348 38.000 0.172 0.000 1.358 29 I HN 0.349 nan 8.210 nan 0.000 0.467 30 V N 4.684 124.670 119.914 0.120 0.000 2.881 30 V HA 0.992 5.112 4.120 0.000 0.000 0.316 30 V C 0.384 176.533 176.094 0.092 0.000 1.070 30 V CA -0.615 61.749 62.300 0.106 0.000 0.976 30 V CB 1.777 33.653 31.823 0.089 0.000 1.038 30 V HN 0.931 nan 8.190 nan 0.000 0.446 31 G N 1.924 110.774 108.800 0.083 0.000 2.358 31 G HA2 0.414 4.374 3.960 0.000 0.000 0.303 31 G HA3 0.414 4.374 3.960 0.000 0.000 0.303 31 G C -3.492 171.434 174.900 0.044 0.000 1.537 31 G CA -0.832 44.304 45.100 0.059 0.000 0.928 31 G HN 0.566 nan 8.290 nan 0.000 0.656 32 P HA 0.055 nan 4.420 nan 0.000 0.270 32 P C 1.068 178.365 177.300 -0.005 0.000 1.221 32 P CA -0.296 62.811 63.100 0.012 0.000 0.788 32 P CB 0.553 32.256 31.700 0.004 0.000 0.904 33 N N 0.799 119.487 118.700 -0.021 0.000 2.223 33 N HA -0.146 4.594 4.740 0.000 0.000 0.185 33 N C 1.985 177.482 175.510 -0.023 0.000 1.016 33 N CA 1.288 54.316 53.050 -0.035 0.000 0.863 33 N CB -0.521 37.941 38.487 -0.042 0.000 0.983 33 N HN 0.555 nan 8.380 nan 0.000 0.429 34 G N 0.082 108.870 108.800 -0.020 0.000 2.661 34 G HA2 -0.329 3.632 3.960 0.000 0.000 0.224 34 G HA3 -0.329 3.632 3.960 0.000 0.000 0.224 34 G C 1.416 176.301 174.900 -0.026 0.000 1.114 34 G CA 1.775 46.861 45.100 -0.023 0.000 0.751 34 G HN 0.521 nan 8.290 nan 0.000 0.609 35 S N -1.052 114.636 115.700 -0.018 0.000 2.524 35 S HA 0.402 4.872 4.470 0.000 0.000 0.222 35 S C 1.637 176.245 174.600 0.012 0.000 1.040 35 S CA 0.738 58.933 58.200 -0.009 0.000 0.915 35 S CB 0.301 63.494 63.200 -0.012 0.000 0.831 35 S HN 1.512 nan 8.310 nan 0.000 0.492 36 G N 3.374 112.175 108.800 0.003 0.000 2.393 36 G HA2 -0.371 3.589 3.960 0.000 0.000 0.299 36 G HA3 -0.371 3.589 3.960 0.000 0.000 0.299 36 G C 0.536 175.457 174.900 0.035 0.000 0.990 36 G CA 0.794 45.895 45.100 0.002 0.000 1.118 36 G HN 0.466 nan 8.290 nan 0.000 0.513 37 K N -0.016 120.416 120.400 0.054 0.000 2.935 37 K HA -0.459 3.862 4.320 0.000 0.000 0.195 37 K C 2.728 179.407 176.600 0.133 0.000 0.799 37 K CA 3.725 60.072 56.287 0.100 0.000 0.940 37 K CB -1.498 31.065 32.500 0.104 0.000 1.509 37 K HN 1.609 nan 8.250 nan 0.000 0.594 38 S N 0.568 116.330 115.700 0.103 0.000 2.649 38 S HA -0.401 4.070 4.470 0.000 0.000 0.330 38 S C 1.547 176.222 174.600 0.125 0.000 1.316 38 S CA 2.185 60.444 58.200 0.099 0.000 1.114 38 S CB -0.965 62.276 63.200 0.070 0.000 0.846 38 S HN 0.402 nan 8.310 nan 0.000 0.479 39 N N 1.479 120.283 118.700 0.173 0.000 2.348 39 N HA 0.119 4.859 4.740 0.000 0.000 0.185 39 N C 1.491 177.124 175.510 0.205 0.000 1.019 39 N CA 1.445 54.634 53.050 0.232 0.000 0.880 39 N CB -0.571 38.111 38.487 0.327 0.000 0.965 39 N HN 0.678 nan 8.380 nan 0.000 0.437 40 I N -0.290 120.342 120.570 0.103 0.000 2.286 40 I HA -0.202 3.969 4.170 0.000 0.000 0.245 40 I C 1.464 177.586 176.117 0.007 0.000 1.104 40 I CA 0.693 61.975 61.300 -0.031 0.000 1.397 40 I CB -0.052 37.935 38.000 -0.021 0.000 1.072 40 I HN 0.006 nan 8.210 nan 0.000 0.417 41 I N 0.662 121.265 120.570 0.055 0.000 2.252 41 I HA -0.280 3.890 4.170 0.000 0.000 0.245 41 I C 2.081 178.223 176.117 0.041 0.000 1.102 41 I CA 1.521 62.848 61.300 0.045 0.000 1.385 41 I CB -0.598 37.436 38.000 0.056 0.000 1.064 41 I HN 0.173 nan 8.210 nan 0.000 0.414 42 D N 0.667 121.125 120.400 0.097 0.000 2.123 42 D HA -0.198 4.442 4.640 0.000 0.000 0.196 42 D C 2.295 178.682 176.300 0.145 0.000 0.992 42 D CA 1.668 55.765 54.000 0.161 0.000 0.833 42 D CB -0.186 40.776 40.800 0.270 0.000 0.954 42 D HN 0.374 nan 8.370 nan 0.000 0.455 43 A N 0.877 123.684 122.820 -0.022 0.000 1.902 43 A HA -0.158 4.162 4.320 0.000 0.000 0.217 43 A C 2.406 179.903 177.584 -0.144 0.000 1.181 43 A CA 0.909 52.631 52.037 -0.525 0.000 0.623 43 A CB -0.698 17.919 19.000 -0.640 0.000 0.818 43 A HN 0.202 nan 8.150 nan 0.000 0.443 44 I N -0.695 119.863 120.570 -0.021 0.000 2.226 44 I HA -0.290 3.880 4.170 0.000 0.000 0.245 44 I C 2.471 178.733 176.117 0.242 0.000 1.100 44 I CA 1.780 63.155 61.300 0.126 0.000 1.374 44 I CB -0.260 37.816 38.000 0.127 0.000 1.057 44 I HN 0.301 nan 8.210 nan 0.000 0.413 45 K N -0.477 119.953 120.400 0.051 0.000 2.103 45 K HA -0.216 4.104 4.320 0.000 0.000 0.204 45 K C 1.878 178.571 176.600 0.156 0.000 1.052 45 K CA 1.446 57.648 56.287 -0.142 0.000 0.945 45 K CB -0.304 31.888 32.500 -0.513 0.000 0.722 45 K HN 0.295 nan 8.250 nan 0.000 0.443 46 W N 1.080 122.375 121.300 -0.009 0.000 2.335 46 W HA -0.222 4.438 4.660 0.000 0.000 0.311 46 W C 1.846 178.388 176.519 0.037 0.000 1.213 46 W CA 1.115 58.474 57.345 0.023 0.000 1.274 46 W CB -0.498 28.926 29.460 -0.059 0.000 1.148 46 W HN -0.166 nan 8.180 nan 0.000 0.498 47 V N 0.612 120.563 119.914 0.063 0.000 2.867 47 V HA -0.159 3.961 4.120 0.000 0.000 0.260 47 V C 1.236 177.209 176.094 -0.201 0.000 1.099 47 V CA 1.391 63.584 62.300 -0.178 0.000 1.122 47 V CB -0.666 31.072 31.823 -0.141 0.000 0.708 47 V HN 0.065 nan 8.190 nan 0.000 0.490 48 F N -0.987 119.011 119.950 0.080 0.000 2.935 48 F HA 0.518 5.045 4.527 0.000 0.000 0.167 48 F C 1.970 177.852 175.800 0.136 0.000 1.379 48 F CA 0.742 58.816 58.000 0.123 0.000 0.910 48 F CB -0.793 38.334 39.000 0.211 0.000 2.105 48 F HN -0.030 nan 8.300 nan 0.000 0.514 49 G N -0.630 108.453 108.800 0.472 0.000 2.605 49 G HA2 -0.018 3.942 3.960 0.000 0.000 0.215 49 G HA3 -0.018 3.942 3.960 0.000 0.000 0.215 49 G C 0.271 175.308 174.900 0.229 0.000 1.279 49 G CA 0.221 45.490 45.100 0.282 0.000 0.831 49 G HN 0.321 nan 8.290 nan 0.000 0.560 62 F N 4.328 124.298 119.950 0.034 0.000 2.795 62 F HA 0.079 4.606 4.527 0.000 0.000 0.303 62 F C 0.887 176.676 175.800 -0.018 0.000 1.186 62 F CA 0.711 58.724 58.000 0.022 0.000 1.415 62 F CB -0.092 38.918 39.000 0.018 0.000 1.106 62 F HN 0.221 nan 8.300 nan 0.000 0.558 63 D N -1.214 119.252 120.400 0.109 0.000 2.370 63 D HA -0.037 4.603 4.640 0.000 0.000 0.230 63 D C 1.557 177.828 176.300 -0.049 0.000 1.143 63 D CA 0.255 54.267 54.000 0.020 0.000 0.834 63 D CB 0.095 40.893 40.800 -0.004 0.000 0.944 63 D HN 0.209 nan 8.370 nan 0.000 0.504 64 M N 0.206 119.784 119.600 -0.037 0.000 2.367 64 M HA 0.335 4.815 4.480 0.000 0.000 0.256 64 M C -0.008 176.118 176.300 -0.291 0.000 1.091 64 M CA -0.118 55.056 55.300 -0.209 0.000 1.049 64 M CB 0.403 32.944 32.600 -0.099 0.000 1.406 64 M HN -0.073 nan 8.290 nan 0.000 0.498 65 I N 0.160 120.680 120.570 -0.084 0.000 2.498 65 I HA 0.172 4.342 4.170 0.000 0.000 0.301 65 I C -0.362 175.751 176.117 -0.007 0.000 0.984 65 I CA -1.092 60.187 61.300 -0.034 0.000 1.204 65 I CB 1.018 39.041 38.000 0.038 0.000 1.362 65 I HN -0.056 nan 8.210 nan 0.000 0.471 66 F N 4.702 124.584 119.950 -0.114 0.000 2.569 66 F HA 0.019 4.546 4.527 0.000 0.000 0.395 66 F C 1.067 176.824 175.800 -0.072 0.000 1.028 66 F CA -0.175 57.769 58.000 -0.094 0.000 1.158 66 F CB 0.636 39.598 39.000 -0.064 0.000 1.023 66 F HN 0.551 nan 8.300 nan 0.000 0.547 67 A N 4.468 126.950 122.820 -0.564 0.000 2.016 67 A HA 0.504 4.824 4.320 0.000 0.000 0.217 67 A C 1.185 178.389 177.584 -0.635 0.000 1.162 67 A CA 1.025 52.768 52.037 -0.489 0.000 0.662 67 A CB -0.884 17.941 19.000 -0.292 0.000 0.812 67 A HN 1.521 nan 8.150 nan 0.000 0.450 68 G N -2.686 105.438 108.800 -1.126 0.000 2.368 68 G HA2 0.472 4.432 3.960 0.000 0.000 0.302 68 G HA3 0.472 4.432 3.960 0.000 0.000 0.302 68 G C -0.784 173.821 174.900 -0.490 0.000 1.329 68 G CA 0.239 44.923 45.100 -0.693 0.000 0.935 68 G HN 1.150 nan 8.290 nan 0.000 0.590 69 S N -1.610 113.996 115.700 -0.157 0.000 2.611 69 S HA 0.510 4.980 4.470 0.000 0.000 0.268 69 S C 1.146 175.744 174.600 -0.004 0.000 1.156 69 S CA 0.821 59.022 58.200 0.003 0.000 0.817 69 S CB 1.370 64.696 63.200 0.210 0.000 1.122 69 S HN 1.431 nan 8.310 nan 0.000 0.466 70 E N 1.357 121.561 120.200 0.006 0.000 2.284 70 E HA -0.231 4.119 4.350 0.000 0.000 0.200 70 E C 0.327 176.928 176.600 0.002 0.000 1.008 70 E CA 2.276 58.675 56.400 -0.003 0.000 0.829 70 E CB -0.663 29.037 29.700 -0.001 0.000 0.744 70 E HN 0.665 nan 8.360 nan 0.000 0.491 71 N N -0.493 118.218 118.700 0.019 0.000 2.228 71 N HA 0.200 4.940 4.740 0.000 0.000 0.237 71 N C -0.946 174.589 175.510 0.042 0.000 1.382 71 N CA -0.245 52.817 53.050 0.020 0.000 0.787 71 N CB 0.080 38.575 38.487 0.014 0.000 1.320 71 N HN 0.029 nan 8.380 nan 0.000 0.507 72 L N 0.959 122.226 121.223 0.073 0.000 2.409 72 L HA 0.671 5.011 4.340 0.000 0.000 0.272 72 L C -2.506 174.414 176.870 0.084 0.000 0.980 72 L CA -1.916 53.004 54.840 0.133 0.000 0.826 72 L CB 2.821 45.061 42.059 0.301 0.000 1.268 72 L HN -0.056 nan 8.230 nan 0.000 0.407 73 P HA 0.216 nan 4.420 nan 0.000 0.274 73 P C -2.661 174.617 177.300 -0.037 0.000 1.237 73 P CA -1.425 61.669 63.100 -0.010 0.000 0.793 73 P CB -0.041 31.660 31.700 0.002 0.000 0.977 74 P HA 0.026 nan 4.420 nan 0.000 0.267 74 P C -0.187 177.104 177.300 -0.016 0.000 1.200 74 P CA 0.173 63.157 63.100 -0.193 0.000 0.772 74 P CB 0.302 31.896 31.700 -0.177 0.000 0.855 75 A N 2.453 125.328 122.820 0.092 0.000 2.366 75 A HA 0.436 4.756 4.320 0.000 0.000 0.249 75 A C 1.766 179.366 177.584 0.026 0.000 1.084 75 A CA 0.216 52.330 52.037 0.128 0.000 0.794 75 A CB -0.504 18.623 19.000 0.212 0.000 1.034 75 A HN 0.640 nan 8.150 nan 0.000 0.491 76 G N -0.360 108.454 108.800 0.023 0.000 2.464 76 G HA2 0.304 4.264 3.960 0.000 0.000 0.217 76 G HA3 0.304 4.264 3.960 0.000 0.000 0.217 76 G C 0.608 175.501 174.900 -0.013 0.000 1.138 76 G CA 1.294 46.385 45.100 -0.015 0.000 0.793 76 G HN 1.692 nan 8.290 nan 0.000 0.539 77 S N -2.178 113.550 115.700 0.048 0.000 2.611 77 S HA 0.702 5.172 4.470 0.000 0.000 0.268 77 S C -1.006 173.681 174.600 0.145 0.000 1.156 77 S CA -0.232 58.028 58.200 0.100 0.000 0.817 77 S CB 1.529 64.817 63.200 0.147 0.000 1.122 77 S HN 0.887 nan 8.310 nan 0.000 0.466 78 A N 0.991 123.925 122.820 0.192 0.000 2.292 78 A HA 0.767 5.087 4.320 0.000 0.000 0.319 78 A C -1.417 176.352 177.584 0.309 0.000 1.206 78 A CA -0.552 51.578 52.037 0.156 0.000 0.835 78 A CB 0.433 19.409 19.000 -0.041 0.000 1.164 78 A HN 1.151 nan 8.150 nan 0.000 0.505 79 Y N 2.311 122.683 120.300 0.120 0.000 2.346 79 Y HA 0.550 5.100 4.550 0.000 0.000 0.332 79 Y C -1.129 174.830 175.900 0.098 0.000 0.985 79 Y CA -0.537 57.663 58.100 0.166 0.000 1.112 79 Y CB 1.844 40.382 38.460 0.131 0.000 1.170 79 Y HN 0.512 nan 8.280 nan 0.000 0.447 80 V N 5.733 125.587 119.914 -0.099 0.000 2.735 80 V HA 0.533 4.653 4.120 0.000 0.000 0.310 80 V C -1.020 174.955 176.094 -0.198 0.000 1.061 80 V CA -0.911 61.328 62.300 -0.102 0.000 0.913 80 V CB 1.977 33.744 31.823 -0.094 0.000 1.005 80 V HN 0.750 nan 8.190 nan 0.000 0.428 81 E N 3.759 123.952 120.200 -0.013 0.000 2.304 81 E HA 0.616 4.966 4.350 0.000 0.000 0.277 81 E C -2.074 174.552 176.600 0.043 0.000 0.898 81 E CA -0.617 55.788 56.400 0.008 0.000 0.764 81 E CB 2.022 31.803 29.700 0.134 0.000 1.216 81 E HN 0.626 nan 8.360 nan 0.000 0.419 82 L N 3.238 124.473 121.223 0.021 0.000 2.334 82 L HA 0.658 4.998 4.340 0.000 0.000 0.273 82 L C -0.810 176.089 176.870 0.048 0.000 1.013 82 L CA -1.281 53.557 54.840 -0.003 0.000 0.816 82 L CB 2.034 44.101 42.059 0.014 0.000 1.278 82 L HN 0.369 nan 8.230 nan 0.000 0.431 83 V N 2.608 122.492 119.914 -0.050 0.000 2.447 83 V HA 0.408 4.528 4.120 0.000 0.000 0.292 83 V C -0.506 175.586 176.094 -0.003 0.000 1.021 83 V CA -0.404 61.936 62.300 0.066 0.000 0.850 83 V CB 1.304 33.165 31.823 0.063 0.000 1.005 83 V HN 0.399 nan 8.190 nan 0.000 0.426 84 F N 2.502 122.564 119.950 0.186 0.000 2.411 84 F HA 0.761 5.288 4.527 0.000 0.000 0.324 84 F C 0.453 176.340 175.800 0.146 0.000 1.086 84 F CA -0.911 57.210 58.000 0.202 0.000 1.028 84 F CB 1.408 40.596 39.000 0.313 0.000 1.284 84 F HN 0.594 nan 8.300 nan 0.000 0.501 85 E N -0.981 119.420 120.200 0.336 0.000 2.263 85 E HA 0.445 4.795 4.350 0.000 0.000 0.268 85 E C -0.637 176.065 176.600 0.169 0.000 0.884 85 E CA -0.721 55.800 56.400 0.201 0.000 0.766 85 E CB 2.168 31.953 29.700 0.142 0.000 1.196 85 E HN 0.434 nan 8.360 nan 0.000 0.416 86 E N 2.757 123.024 120.200 0.112 0.000 2.928 86 E HA 0.222 4.572 4.350 0.000 0.000 0.352 86 E C -0.200 176.433 176.600 0.055 0.000 0.523 86 E CA 0.152 56.591 56.400 0.065 0.000 2.011 86 E CB 0.336 30.047 29.700 0.018 0.000 1.898 86 E HN 0.548 nan 8.360 nan 0.000 0.516 87 N N 0.612 119.333 118.700 0.036 0.000 3.105 87 N HA 0.222 4.962 4.740 0.000 0.000 0.256 87 N C -0.308 175.223 175.510 0.035 0.000 1.174 87 N CA 0.672 53.741 53.050 0.032 0.000 1.030 87 N CB 0.889 39.387 38.487 0.019 0.000 1.305 87 N HN 0.592 nan 8.380 nan 0.000 0.509 88 G N 0.778 109.605 108.800 0.045 0.000 2.175 88 G HA2 -0.265 3.695 3.960 0.000 0.000 0.265 88 G HA3 -0.265 3.695 3.960 0.000 0.000 0.265 88 G C 0.183 175.110 174.900 0.045 0.000 0.979 88 G CA 0.407 45.533 45.100 0.043 0.000 0.663 88 G HN 0.413 nan 8.290 nan 0.000 0.533 89 E N 0.220 120.450 120.200 0.050 0.000 2.232 89 E HA 0.561 4.911 4.350 0.000 0.000 0.265 89 E C 0.057 176.703 176.600 0.076 0.000 1.001 89 E CA -0.492 55.939 56.400 0.051 0.000 0.870 89 E CB 1.122 30.843 29.700 0.036 0.000 1.175 89 E HN 0.510 nan 8.360 nan 0.000 0.407 90 E N 1.276 121.523 120.200 0.080 0.000 2.199 90 E HA 0.362 4.712 4.350 0.000 0.000 0.265 90 E C -0.641 176.036 176.600 0.129 0.000 0.882 90 E CA -0.661 55.807 56.400 0.114 0.000 0.759 90 E CB 1.407 31.163 29.700 0.094 0.000 1.148 90 E HN 0.201 nan 8.360 nan 0.000 0.412 91 I N 2.739 123.431 120.570 0.203 0.000 2.362 91 I HA 0.272 4.442 4.170 0.000 0.000 0.289 91 I C -0.082 176.228 176.117 0.322 0.000 0.994 91 I CA -0.574 60.859 61.300 0.222 0.000 1.158 91 I CB 1.263 39.386 38.000 0.204 0.000 1.315 91 I HN 0.349 nan 8.210 nan 0.000 0.451 92 T N 5.698 120.393 114.554 0.235 0.000 2.786 92 T HA 0.618 4.968 4.350 0.000 0.000 0.283 92 T C -0.035 174.785 174.700 0.199 0.000 0.992 92 T CA -0.502 61.728 62.100 0.215 0.000 0.954 92 T CB 2.089 71.035 68.868 0.129 0.000 0.934 92 T HN 0.239 nan 8.240 nan 0.000 0.440 93 V N 2.409 122.436 119.914 0.188 0.000 2.495 93 V HA 0.921 5.041 4.120 0.000 0.000 0.298 93 V C -0.112 175.967 176.094 -0.026 0.000 1.031 93 V CA -0.667 61.673 62.300 0.067 0.000 0.871 93 V CB 1.453 33.237 31.823 -0.065 0.000 0.988 93 V HN 1.138 nan 8.190 nan 0.000 0.432 94 A N 4.830 127.626 122.820 -0.040 0.000 2.587 94 A HA 0.968 5.288 4.320 0.000 0.000 0.293 94 A C -0.909 176.574 177.584 -0.168 0.000 1.087 94 A CA -0.833 51.097 52.037 -0.179 0.000 0.692 94 A CB 2.188 21.012 19.000 -0.293 0.000 1.291 94 A HN 0.766 nan 8.150 nan 0.000 0.407 95 R N 0.817 121.094 120.500 -0.372 0.000 2.564 95 R HA 0.545 4.885 4.340 0.000 0.000 0.284 95 R C -1.656 174.468 176.300 -0.294 0.000 1.031 95 R CA -0.214 55.611 56.100 -0.458 0.000 0.904 95 R CB 1.780 31.549 30.300 -0.885 0.000 1.199 95 R HN 0.859 nan 8.270 nan 0.000 0.443 96 E N 5.327 125.472 120.200 -0.092 0.000 2.244 96 E HA 0.241 4.591 4.350 0.000 0.000 0.260 96 E C -1.585 175.149 176.600 0.224 0.000 0.884 96 E CA -0.602 55.916 56.400 0.197 0.000 0.777 96 E CB 1.587 31.498 29.700 0.351 0.000 1.197 96 E HN 0.465 nan 8.360 nan 0.000 0.416 97 L N 5.147 126.612 121.223 0.404 0.000 2.276 97 L HA 0.474 4.814 4.340 0.000 0.000 0.286 97 L C -0.657 176.390 176.870 0.296 0.000 1.024 97 L CA -0.525 54.536 54.840 0.368 0.000 0.826 97 L CB 0.843 43.250 42.059 0.580 0.000 1.211 97 L HN 0.537 nan 8.230 nan 0.000 0.422 98 K N 3.392 123.922 120.400 0.218 0.000 2.098 98 K HA 0.316 4.636 4.320 0.000 0.000 0.257 98 K C 0.803 177.394 176.600 -0.014 0.000 0.999 98 K CA -0.780 55.572 56.287 0.109 0.000 0.924 98 K CB 1.383 33.940 32.500 0.094 0.000 1.028 98 K HN 0.502 nan 8.250 nan 0.000 0.466 99 R N 0.618 120.964 120.500 -0.257 0.000 2.152 99 R HA -0.112 4.228 4.340 0.000 0.000 0.232 99 R C 2.068 178.032 176.300 -0.559 0.000 1.117 99 R CA 1.873 57.484 56.100 -0.814 0.000 0.981 99 R CB -0.514 29.456 30.300 -0.550 0.000 0.870 99 R HN 0.898 nan 8.270 nan 0.000 0.451 100 T N -3.254 111.224 114.554 -0.126 0.000 2.881 100 T HA -0.060 4.290 4.350 0.000 0.000 0.270 100 T C 1.487 176.318 174.700 0.219 0.000 1.068 100 T CA 1.724 63.847 62.100 0.039 0.000 1.131 100 T CB 0.100 68.996 68.868 0.047 0.000 0.871 100 T HN 0.410 nan 8.240 nan 0.000 0.479 101 G N 0.703 109.702 108.800 0.331 0.000 2.336 101 G HA2 -0.188 3.772 3.960 0.000 0.000 0.194 101 G HA3 -0.188 3.772 3.960 0.000 0.000 0.194 101 G C -0.079 174.968 174.900 0.245 0.000 0.999 101 G CA 0.096 45.447 45.100 0.418 0.000 0.669 101 G HN 0.789 nan 8.290 nan 0.000 0.482 102 E N 1.153 121.462 120.200 0.181 0.000 2.161 102 E HA 0.272 4.622 4.350 0.000 0.000 0.263 102 E C 0.103 176.782 176.600 0.133 0.000 1.185 102 E CA -0.210 56.269 56.400 0.131 0.000 0.938 102 E CB -0.272 29.491 29.700 0.106 0.000 1.023 102 E HN 0.412 nan 8.360 nan 0.000 0.433 103 N N 3.138 121.900 118.700 0.103 0.000 2.473 103 N HA 0.255 4.995 4.740 0.000 0.000 0.291 103 N C -1.389 174.111 175.510 -0.016 0.000 1.083 103 N CA -0.252 52.825 53.050 0.046 0.000 0.951 103 N CB 1.741 40.246 38.487 0.031 0.000 1.164 103 N HN 0.370 nan 8.380 nan 0.000 0.480 104 T N 1.632 116.116 114.554 -0.117 0.000 3.097 104 T HA 0.365 4.715 4.350 0.000 0.000 0.332 104 T C -1.725 172.811 174.700 -0.273 0.000 1.269 104 T CA -0.532 61.490 62.100 -0.131 0.000 1.076 104 T CB 0.062 68.877 68.868 -0.088 0.000 1.209 104 T HN 0.335 nan 8.240 nan 0.000 0.474 105 Y N 2.191 122.372 120.300 -0.198 0.000 2.453 105 Y HA 0.766 5.316 4.550 0.000 0.000 0.326 105 Y C -0.468 175.290 175.900 -0.238 0.000 1.186 105 Y CA -0.630 57.389 58.100 -0.135 0.000 1.200 105 Y CB 1.320 39.688 38.460 -0.154 0.000 1.247 105 Y HN 0.646 nan 8.280 nan 0.000 0.482 106 Y N 0.940 121.276 120.300 0.060 0.000 2.553 106 Y HA 0.634 5.184 4.550 0.000 0.000 0.347 106 Y C -1.036 174.886 175.900 0.036 0.000 1.019 106 Y CA -1.294 56.831 58.100 0.041 0.000 1.032 106 Y CB 2.046 40.522 38.460 0.027 0.000 1.284 106 Y HN 0.435 nan 8.280 nan 0.000 0.466 107 L N 2.809 124.150 121.223 0.197 0.000 2.504 107 L HA 0.410 4.750 4.340 0.000 0.000 0.265 107 L C -0.900 176.048 176.870 0.130 0.000 0.975 107 L CA -0.380 54.544 54.840 0.139 0.000 0.864 107 L CB 0.851 42.964 42.059 0.091 0.000 1.212 107 L HN 0.912 nan 8.230 nan 0.000 0.416 108 N N 3.546 122.325 118.700 0.131 0.000 2.740 108 N HA -0.204 4.536 4.740 0.000 0.000 0.248 108 N C 0.818 176.394 175.510 0.109 0.000 1.062 108 N CA 1.202 54.316 53.050 0.106 0.000 0.704 108 N CB -0.796 37.739 38.487 0.079 0.000 0.968 108 N HN 1.097 nan 8.380 nan 0.000 0.547 109 G N -2.578 106.311 108.800 0.149 0.000 2.176 109 G HA2 -0.303 3.657 3.960 0.000 0.000 0.253 109 G HA3 -0.303 3.657 3.960 0.000 0.000 0.253 109 G C -0.029 175.008 174.900 0.228 0.000 0.979 109 G CA 0.358 45.559 45.100 0.169 0.000 0.641 109 G HN 0.540 nan 8.290 nan 0.000 0.530 110 S N 2.761 118.578 115.700 0.195 0.000 2.454 110 S HA 0.649 5.119 4.470 0.000 0.000 0.306 110 S C -2.198 172.424 174.600 0.037 0.000 1.100 110 S CA -0.990 57.282 58.200 0.119 0.000 1.087 110 S CB 2.765 66.002 63.200 0.061 0.000 1.019 110 S HN 0.308 nan 8.310 nan 0.000 0.480 111 P HA 0.177 nan 4.420 nan 0.000 0.265 111 P C -0.685 176.520 177.300 -0.158 0.000 1.193 111 P CA 0.037 62.930 63.100 -0.344 0.000 0.765 111 P CB 0.747 32.269 31.700 -0.297 0.000 0.823 112 V N 3.085 122.913 119.914 -0.143 0.000 3.204 112 V HA 0.349 4.469 4.120 0.000 0.000 0.298 112 V C -0.193 175.861 176.094 -0.067 0.000 1.328 112 V CA -1.221 61.036 62.300 -0.071 0.000 1.035 112 V CB 2.599 34.400 31.823 -0.036 0.000 1.095 112 V HN 0.553 nan 8.190 nan 0.000 0.442 113 R N 2.237 122.687 120.500 -0.083 0.000 2.694 113 R HA 0.251 4.591 4.340 0.000 0.000 0.268 113 R C 1.124 177.274 176.300 -0.249 0.000 1.061 113 R CA 0.281 56.306 56.100 -0.126 0.000 1.133 113 R CB 0.626 30.868 30.300 -0.097 0.000 1.020 113 R HN 0.853 nan 8.270 nan 0.000 0.475 114 L N 3.500 124.457 121.223 -0.444 0.000 2.042 114 L HA -0.210 4.130 4.340 0.000 0.000 0.210 114 L C 2.305 178.969 176.870 -0.345 0.000 1.076 114 L CA 1.751 56.157 54.840 -0.723 0.000 0.749 114 L CB -0.271 41.274 42.059 -0.857 0.000 0.893 114 L HN 0.760 nan 8.230 nan 0.000 0.432 115 K N -0.194 120.075 120.400 -0.218 0.000 2.113 115 K HA -0.254 4.067 4.320 0.000 0.000 0.208 115 K C 1.594 178.139 176.600 -0.090 0.000 1.047 115 K CA 1.974 58.186 56.287 -0.126 0.000 0.928 115 K CB -0.158 32.287 32.500 -0.093 0.000 0.716 115 K HN 0.482 nan 8.250 nan 0.000 0.446 116 D N 0.475 120.818 120.400 -0.095 0.000 2.144 116 D HA -0.154 4.486 4.640 0.000 0.000 0.199 116 D C 1.945 178.235 176.300 -0.017 0.000 0.984 116 D CA 1.009 54.977 54.000 -0.054 0.000 0.834 116 D CB -0.013 40.756 40.800 -0.052 0.000 0.955 116 D HN 0.208 nan 8.370 nan 0.000 0.465 117 I N 1.247 121.796 120.570 -0.035 0.000 2.163 117 I HA -0.199 3.971 4.170 0.000 0.000 0.240 117 I C 2.546 178.773 176.117 0.183 0.000 1.081 117 I CA 1.005 62.338 61.300 0.054 0.000 1.353 117 I CB -0.138 37.807 38.000 -0.091 0.000 1.054 117 I HN -0.135 nan 8.210 nan 0.000 0.407 118 R N 0.347 120.896 120.500 0.082 0.000 2.096 118 R HA -0.211 4.129 4.340 0.000 0.000 0.240 118 R C 1.919 178.263 176.300 0.074 0.000 1.139 118 R CA 1.906 58.058 56.100 0.087 0.000 0.952 118 R CB -0.744 29.550 30.300 -0.010 0.000 0.854 118 R HN 0.404 nan 8.270 nan 0.000 0.436 119 D N 0.028 120.442 120.400 0.024 0.000 2.104 119 D HA -0.167 4.473 4.640 0.000 0.000 0.194 119 D C 1.871 178.154 176.300 -0.029 0.000 0.994 119 D CA 1.044 55.037 54.000 -0.011 0.000 0.830 119 D CB -0.296 40.486 40.800 -0.030 0.000 0.959 119 D HN -0.016 nan 8.370 nan 0.000 0.452 120 R N -0.048 120.440 120.500 -0.020 0.000 2.200 120 R HA -0.074 4.266 4.340 0.000 0.000 0.234 120 R C 0.087 176.124 176.300 -0.438 0.000 1.127 120 R CA 0.689 56.676 56.100 -0.188 0.000 0.989 120 R CB -0.517 29.684 30.300 -0.164 0.000 0.869 120 R HN 0.098 nan 8.270 nan 0.000 0.459 121 F N -0.468 119.427 119.950 -0.090 0.000 2.438 121 F HA 0.472 4.999 4.527 0.000 0.000 0.315 121 F C 1.044 176.754 175.800 -0.151 0.000 1.258 121 F CA -0.302 57.610 58.000 -0.146 0.000 1.180 121 F CB 0.503 39.407 39.000 -0.160 0.000 1.412 121 F HN 0.008 nan 8.300 nan 0.000 0.544 122 A N 1.433 124.223 122.820 -0.050 0.000 1.823 122 A HA 0.029 4.349 4.320 0.000 0.000 0.214 122 A C 2.134 179.697 177.584 -0.034 0.000 1.227 122 A CA 1.283 53.293 52.037 -0.045 0.000 0.616 122 A CB -1.214 17.752 19.000 -0.057 0.000 0.874 122 A HN 0.598 nan 8.150 nan 0.000 0.455 123 G N 0.420 109.204 108.800 -0.027 0.000 3.180 123 G HA2 0.414 4.374 3.960 0.000 0.000 0.252 123 G HA3 0.414 4.374 3.960 0.000 0.000 0.252 123 G C 0.221 175.142 174.900 0.035 0.000 0.871 123 G CA 0.767 45.875 45.100 0.013 0.000 1.979 123 G HN 0.979 nan 8.290 nan 0.000 0.624 124 T N -4.233 110.304 114.554 -0.029 0.000 2.868 124 T HA 0.528 4.878 4.350 0.000 0.000 0.306 124 T C 1.223 175.634 174.700 -0.481 0.000 1.224 124 T CA 0.091 62.068 62.100 -0.205 0.000 1.012 124 T CB 1.690 70.400 68.868 -0.264 0.000 1.221 124 T HN 0.122 nan 8.240 nan 0.000 0.499 125 G N 0.583 108.679 108.800 -1.175 0.000 2.471 125 G HA2 0.115 4.075 3.960 0.000 0.000 0.219 125 G HA3 0.115 4.075 3.960 0.000 0.000 0.219 125 G C 0.716 174.958 174.900 -1.097 0.000 1.125 125 G CA -0.080 44.224 45.100 -1.326 0.000 0.775 125 G HN 0.826 nan 8.290 nan 0.000 0.548 126 L N 0.872 121.435 121.223 -1.099 0.000 2.706 126 L HA 0.207 4.547 4.340 0.000 0.000 0.282 126 L C 1.730 177.906 176.870 -1.157 0.000 1.219 126 L CA 0.956 54.947 54.840 -1.414 0.000 0.935 126 L CB -0.118 41.046 42.059 -1.492 0.000 1.204 126 L HN 0.399 nan 8.230 nan 0.000 0.491 127 G N 1.876 109.892 108.800 -1.307 0.000 2.659 127 G HA2 -0.318 3.642 3.960 0.000 0.000 0.212 127 G HA3 -0.318 3.642 3.960 0.000 0.000 0.212 127 G C 0.534 175.167 174.900 -0.444 0.000 1.226 127 G CA 0.482 45.294 45.100 -0.480 0.000 0.739 127 G HN 0.599 nan 8.290 nan 0.000 0.528 128 V N -0.644 118.955 119.914 -0.525 0.000 2.561 128 V HA 0.351 4.471 4.120 0.000 0.000 0.206 128 V C 2.232 178.207 176.094 -0.200 0.000 1.143 128 V CA 2.241 64.381 62.300 -0.266 0.000 1.198 128 V CB -0.881 30.841 31.823 -0.169 0.000 0.784 128 V HN 0.504 nan 8.190 nan 0.000 0.494 129 D N -1.513 118.790 120.400 -0.161 0.000 2.354 129 D HA 0.003 4.643 4.640 0.000 0.000 0.209 129 D C 0.556 176.916 176.300 0.099 0.000 1.015 129 D CA -0.165 53.850 54.000 0.025 0.000 0.867 129 D CB -0.225 40.622 40.800 0.078 0.000 0.933 129 D HN 0.480 nan 8.370 nan 0.000 0.520 130 F N 0.704 120.533 119.950 -0.202 0.000 2.807 130 F HA -0.245 4.282 4.527 0.000 0.000 0.297 130 F C 0.385 176.020 175.800 -0.275 0.000 1.024 130 F CA -0.068 57.736 58.000 -0.326 0.000 1.008 130 F CB -2.582 36.297 39.000 -0.202 0.000 1.142 130 F HN 0.144 nan 8.300 nan 0.000 0.829 131 Y N -2.507 117.736 120.300 -0.096 0.000 2.529 131 Y HA 0.199 4.749 4.550 0.000 0.000 0.290 131 Y C 1.575 177.314 175.900 -0.268 0.000 1.177 131 Y CA 0.637 58.682 58.100 -0.092 0.000 1.305 131 Y CB -0.773 37.652 38.460 -0.059 0.000 1.047 131 Y HN 0.165 nan 8.280 nan 0.000 0.522 132 S N 0.919 116.219 115.700 -0.667 0.000 2.436 132 S HA 0.088 4.558 4.470 0.000 0.000 0.228 132 S C 0.692 175.029 174.600 -0.439 0.000 1.014 132 S CA 0.272 57.893 58.200 -0.965 0.000 0.950 132 S CB -0.107 62.512 63.200 -0.968 0.000 0.784 132 S HN 0.261 nan 8.310 nan 0.000 0.504 133 I N 3.052 123.535 120.570 -0.146 0.000 2.301 133 I HA 0.348 4.519 4.170 0.000 0.000 0.292 133 I C -0.499 175.660 176.117 0.070 0.000 1.046 133 I CA -0.332 60.981 61.300 0.022 0.000 1.282 133 I CB 0.171 38.185 38.000 0.024 0.000 1.409 133 I HN -0.083 nan 8.210 nan 0.000 0.484 134 V N 5.696 125.693 119.914 0.137 0.000 2.540 134 V HA 0.825 4.945 4.120 0.000 0.000 0.302 134 V C 0.549 176.718 176.094 0.125 0.000 1.035 134 V CA -0.437 61.953 62.300 0.152 0.000 0.873 134 V CB 1.949 33.910 31.823 0.230 0.000 0.992 134 V HN 0.921 nan 8.190 nan 0.000 0.428 135 G N 1.836 110.688 108.800 0.086 0.000 2.788 135 G HA2 0.471 4.431 3.960 0.000 0.000 0.293 135 G HA3 0.471 4.431 3.960 0.000 0.000 0.293 135 G C 0.218 175.141 174.900 0.038 0.000 1.305 135 G CA -0.309 44.829 45.100 0.064 0.000 1.005 135 G HN 0.525 nan 8.290 nan 0.000 0.496 136 Q N -0.236 119.577 119.800 0.022 0.000 2.217 136 Q HA -0.063 4.277 4.340 0.000 0.000 0.209 136 Q C 2.245 178.248 176.000 0.005 0.000 0.988 136 Q CA 2.836 58.639 55.803 0.001 0.000 0.878 136 Q CB -0.757 27.982 28.738 0.001 0.000 0.909 136 Q HN 0.643 nan 8.270 nan 0.000 0.424 137 G N -0.443 108.367 108.800 0.017 0.000 2.484 137 G HA2 -0.309 3.652 3.960 0.000 0.000 0.215 137 G HA3 -0.309 3.652 3.960 0.000 0.000 0.215 137 G C 1.190 176.102 174.900 0.020 0.000 1.219 137 G CA 0.818 45.929 45.100 0.018 0.000 0.791 137 G HN 0.417 nan 8.290 nan 0.000 0.550 138 Q N 0.146 119.967 119.800 0.033 0.000 2.197 138 Q HA -0.071 4.269 4.340 0.000 0.000 0.207 138 Q C 2.525 178.542 176.000 0.028 0.000 0.984 138 Q CA 0.917 56.745 55.803 0.041 0.000 0.869 138 Q CB -0.282 28.497 28.738 0.069 0.000 0.906 138 Q HN 0.438 nan 8.270 nan 0.000 0.426 139 I N 0.878 121.457 120.570 0.014 0.000 2.142 139 I HA -0.250 3.920 4.170 0.000 0.000 0.240 139 I C 1.246 177.356 176.117 -0.011 0.000 1.078 139 I CA 1.534 62.828 61.300 -0.010 0.000 1.343 139 I CB -1.114 36.862 38.000 -0.041 0.000 1.046 139 I HN 0.238 nan 8.210 nan 0.000 0.405 140 D N 0.614 121.010 120.400 -0.007 0.000 2.144 140 D HA -0.147 4.493 4.640 0.000 0.000 0.200 140 D C 2.296 178.595 176.300 -0.002 0.000 0.978 140 D CA 1.020 55.016 54.000 -0.006 0.000 0.833 140 D CB -0.306 40.492 40.800 -0.004 0.000 0.961 140 D HN 0.235 nan 8.370 nan 0.000 0.470 141 R N -0.101 120.401 120.500 0.004 0.000 2.280 141 R HA 0.101 4.441 4.340 0.000 0.000 0.207 141 R C 1.597 177.898 176.300 0.001 0.000 1.043 141 R CA 0.300 56.403 56.100 0.005 0.000 1.006 141 R CB 0.197 30.505 30.300 0.013 0.000 0.885 141 R HN 0.199 nan 8.270 nan 0.000 0.467 142 I N -0.763 119.806 120.570 -0.001 0.000 3.265 142 I HA -0.050 4.120 4.170 0.000 0.000 0.282 142 I C 1.592 177.694 176.117 -0.026 0.000 1.207 142 I CA 0.805 62.099 61.300 -0.010 0.000 1.449 142 I CB -0.033 37.968 38.000 0.000 0.000 1.121 142 I HN -0.077 nan 8.210 nan 0.000 0.442 143 V N 1.125 121.026 119.914 -0.021 0.000 3.041 143 V HA -0.064 4.056 4.120 0.000 0.000 0.260 143 V C 0.978 177.058 176.094 -0.023 0.000 1.105 143 V CA 1.196 63.481 62.300 -0.025 0.000 1.125 143 V CB -0.809 31.007 31.823 -0.012 0.000 0.730 143 V HN 0.465 nan 8.190 nan 0.000 0.479 144 N N -0.133 118.556 118.700 -0.017 0.000 2.351 144 N HA 0.464 5.204 4.740 0.000 0.000 0.254 144 N C 0.160 175.661 175.510 -0.014 0.000 1.241 144 N CA 0.014 53.055 53.050 -0.014 0.000 0.883 144 N CB 0.975 39.458 38.487 -0.007 0.000 1.202 144 N HN 0.397 nan 8.380 nan 0.000 0.512 1024 Q N 1.904 121.991 119.800 0.479 0.000 2.014 1024 Q HA -0.169 4.171 4.340 0.000 0.000 0.207 1024 Q C 1.890 177.977 176.000 0.144 0.000 0.993 1024 Q CA 2.759 58.748 55.803 0.310 0.000 0.850 1024 Q CB -0.545 28.276 28.738 0.138 0.000 0.916 1024 Q HN 0.527 nan 8.270 nan 0.000 0.417 1025 R N 0.359 120.913 120.500 0.090 0.000 2.133 1025 R HA -0.166 4.174 4.340 0.000 0.000 0.247 1025 R C 2.273 178.578 176.300 0.009 0.000 1.151 1025 R CA 1.568 57.688 56.100 0.034 0.000 0.971 1025 R CB -0.889 29.427 30.300 0.027 0.000 0.866 1025 R HN 0.129 nan 8.270 nan 0.000 0.447 1026 V N 1.556 121.472 119.914 0.003 0.000 2.255 1026 V HA -0.217 3.903 4.120 0.000 0.000 0.243 1026 V C 1.951 178.025 176.094 -0.033 0.000 1.038 1026 V CA 2.045 64.324 62.300 -0.035 0.000 1.008 1026 V CB -0.642 31.117 31.823 -0.106 0.000 0.645 1026 V HN 0.351 nan 8.190 nan 0.000 0.449 1027 N N -0.084 118.568 118.700 -0.081 0.000 2.364 1027 N HA -0.208 4.532 4.740 0.000 0.000 0.183 1027 N C 1.788 177.343 175.510 0.075 0.000 1.022 1027 N CA 1.485 54.525 53.050 -0.017 0.000 0.883 1027 N CB -0.049 38.429 38.487 -0.015 0.000 0.965 1027 N HN 0.603 nan 8.380 nan 0.000 0.438 1028 E N -1.164 119.056 120.200 0.035 0.000 2.122 1028 E HA 0.022 4.372 4.350 0.000 0.000 0.190 1028 E C 1.462 178.012 176.600 -0.082 0.000 0.977 1028 E CA 0.611 57.012 56.400 0.001 0.000 0.820 1028 E CB 0.043 29.744 29.700 0.001 0.000 0.770 1028 E HN 0.253 nan 8.360 nan 0.000 0.462 1029 S N 0.053 115.675 115.700 -0.129 0.000 2.395 1029 S HA -0.079 4.391 4.470 0.000 0.000 0.225 1029 S C 1.407 175.724 174.600 -0.471 0.000 1.027 1029 S CA 0.463 58.431 58.200 -0.387 0.000 0.965 1029 S CB -0.286 62.720 63.200 -0.323 0.000 0.812 1029 S HN 0.361 nan 8.310 nan 0.000 0.482 1030 F N 3.315 123.129 119.950 -0.226 0.000 2.126 1030 F HA -0.175 4.352 4.527 0.000 0.000 0.299 1030 F C 1.920 177.696 175.800 -0.041 0.000 1.096 1030 F CA 1.614 59.582 58.000 -0.053 0.000 1.255 1030 F CB -0.696 38.298 39.000 -0.009 0.000 0.997 1030 F HN 0.195 nan 8.300 nan 0.000 0.479 1031 N N 0.217 118.855 118.700 -0.102 0.000 2.058 1031 N HA -0.216 4.524 4.740 0.000 0.000 0.191 1031 N C 2.179 177.585 175.510 -0.174 0.000 1.037 1031 N CA 1.653 54.616 53.050 -0.145 0.000 0.848 1031 N CB -0.366 38.102 38.487 -0.032 0.000 1.021 1031 N HN 0.255 nan 8.380 nan 0.000 0.422 1032 R N -1.083 119.288 120.500 -0.215 0.000 2.103 1032 R HA -0.155 4.185 4.340 0.000 0.000 0.242 1032 R C 1.624 177.892 176.300 -0.053 0.000 1.142 1032 R CA 1.700 57.692 56.100 -0.180 0.000 0.960 1032 R CB -0.343 29.786 30.300 -0.285 0.000 0.858 1032 R HN 0.261 nan 8.270 nan 0.000 0.439 1033 F N 0.438 120.338 119.950 -0.083 0.000 2.186 1033 F HA -0.126 4.401 4.527 0.000 0.000 0.299 1033 F C 2.214 177.928 175.800 -0.143 0.000 1.090 1033 F CA 0.462 58.407 58.000 -0.091 0.000 1.307 1033 F CB -0.519 38.464 39.000 -0.029 0.000 1.019 1033 F HN 0.017 nan 8.300 nan 0.000 0.489 1034 I N -0.796 119.746 120.570 -0.045 0.000 2.315 1034 I HA -0.222 3.948 4.170 0.000 0.000 0.248 1034 I C 2.360 178.545 176.117 0.114 0.000 1.117 1034 I CA 1.067 62.354 61.300 -0.021 0.000 1.404 1034 I CB -1.506 36.360 38.000 -0.222 0.000 1.071 1034 I HN 0.057 nan 8.210 nan 0.000 0.419 1035 S N 1.111 116.833 115.700 0.036 0.000 2.368 1035 S HA -0.152 4.318 4.470 0.000 0.000 0.225 1035 S C 1.982 176.579 174.600 -0.005 0.000 1.030 1035 S CA 1.034 59.265 58.200 0.051 0.000 0.999 1035 S CB -0.450 62.765 63.200 0.025 0.000 0.844 1035 S HN 0.342 nan 8.310 nan 0.000 0.459 1036 L N 1.857 123.057 121.223 -0.040 0.000 2.042 1036 L HA -0.009 4.331 4.340 0.000 0.000 0.210 1036 L C 1.929 178.577 176.870 -0.370 0.000 1.076 1036 L CA 1.590 56.338 54.840 -0.153 0.000 0.749 1036 L CB -0.684 41.347 42.059 -0.046 0.000 0.893 1036 L HN 0.281 nan 8.230 nan 0.000 0.432 1037 L N -1.642 119.399 121.223 -0.304 0.000 2.046 1037 L HA -0.183 4.157 4.340 0.000 0.000 0.208 1037 L C 1.645 178.047 176.870 -0.779 0.000 1.077 1037 L CA 1.367 55.867 54.840 -0.566 0.000 0.747 1037 L CB -0.310 41.382 42.059 -0.612 0.000 0.896 1037 L HN 0.226 nan 8.230 nan 0.000 0.432 1038 F N -2.464 117.359 119.950 -0.211 0.000 2.653 1038 F HA 0.230 4.757 4.527 0.000 0.000 0.304 1038 F C -0.028 175.829 175.800 0.095 0.000 1.092 1038 F CA -0.570 57.388 58.000 -0.069 0.000 1.279 1038 F CB 0.097 39.088 39.000 -0.014 0.000 1.044 1038 F HN -0.174 nan 8.300 nan 0.000 0.564 1039 F N 0.889 120.912 119.950 0.121 0.000 3.071 1039 F HA -0.108 4.419 4.527 0.000 0.000 0.295 1039 F C 1.179 177.033 175.800 0.091 0.000 0.919 1039 F CA 0.641 58.694 58.000 0.087 0.000 1.050 1039 F CB -1.391 37.654 39.000 0.076 0.000 1.040 1039 F HN 0.248 nan 8.300 nan 0.000 0.692 1040 G N -1.945 106.979 108.800 0.207 0.000 3.302 1040 G HA2 0.219 4.180 3.960 0.000 0.000 0.216 1040 G HA3 0.219 4.180 3.960 0.000 0.000 0.216 1040 G C 0.938 175.892 174.900 0.091 0.000 1.008 1040 G CA -0.059 45.127 45.100 0.144 0.000 0.852 1040 G HN 1.027 nan 8.290 nan 0.000 0.485 1041 G N -0.009 108.844 108.800 0.087 0.000 2.421 1041 G HA2 0.471 4.431 3.960 0.000 0.000 0.238 1041 G HA3 0.471 4.431 3.960 0.000 0.000 0.238 1041 G C -0.025 174.877 174.900 0.004 0.000 1.544 1041 G CA 0.813 45.922 45.100 0.015 0.000 1.044 1041 G HN 0.550 nan 8.290 nan 0.000 0.537 1042 E N -2.545 117.638 120.200 -0.029 0.000 2.412 1042 E HA 0.532 4.882 4.350 0.000 0.000 0.279 1042 E C -0.871 175.707 176.600 -0.037 0.000 0.984 1042 E CA -0.810 55.577 56.400 -0.022 0.000 0.788 1042 E CB 2.092 31.791 29.700 -0.001 0.000 1.277 1042 E HN 0.699 nan 8.360 nan 0.000 0.455 1043 G N 1.062 109.849 108.800 -0.020 0.000 2.662 1043 G HA2 0.668 4.628 3.960 0.000 0.000 0.302 1043 G HA3 0.668 4.628 3.960 0.000 0.000 0.302 1043 G C -1.070 173.984 174.900 0.257 0.000 1.389 1043 G CA -0.564 44.566 45.100 0.050 0.000 0.998 1043 G HN 0.230 nan 8.290 nan 0.000 0.502 1044 R N 1.076 121.774 120.500 0.330 0.000 2.686 1044 R HA 0.686 5.026 4.340 0.000 0.000 0.283 1044 R C -0.646 175.725 176.300 0.118 0.000 0.978 1044 R CA -0.685 55.542 56.100 0.213 0.000 0.897 1044 R CB 2.471 32.838 30.300 0.112 0.000 1.192 1044 R HN 0.386 nan 8.270 nan 0.000 0.457 1061 I N 1.635 122.190 120.570 -0.026 0.000 2.474 1061 I HA 0.415 4.585 4.170 0.000 0.000 0.294 1061 I C -0.348 175.801 176.117 0.055 0.000 1.005 1061 I CA -0.587 60.715 61.300 0.003 0.000 1.113 1061 I CB 2.037 40.044 38.000 0.012 0.000 1.289 1061 I HN 0.257 nan 8.210 nan 0.000 0.436 1062 S N 6.487 122.244 115.700 0.095 0.000 2.502 1062 S HA 0.645 5.115 4.470 0.000 0.000 0.304 1062 S C -0.523 174.131 174.600 0.090 0.000 1.097 1062 S CA -0.477 57.766 58.200 0.072 0.000 1.045 1062 S CB 1.459 64.691 63.200 0.052 0.000 1.019 1062 S HN 0.352 nan 8.310 nan 0.000 0.481 1063 I N 3.048 123.630 120.570 0.020 0.000 2.439 1063 I HA 0.404 4.574 4.170 0.000 0.000 0.285 1063 I C -0.131 175.913 176.117 -0.122 0.000 1.021 1063 I CA -0.418 60.848 61.300 -0.056 0.000 1.091 1063 I CB 1.490 39.427 38.000 -0.105 0.000 1.242 1063 I HN 0.356 nan 8.210 nan 0.000 0.439 1064 R N 6.224 126.654 120.500 -0.115 0.000 2.239 1064 R HA 0.398 4.738 4.340 0.000 0.000 0.332 1064 R C -0.591 175.616 176.300 -0.155 0.000 0.988 1064 R CA -0.728 55.306 56.100 -0.109 0.000 0.859 1064 R CB 0.932 31.202 30.300 -0.050 0.000 1.148 1064 R HN 0.426 nan 8.270 nan 0.000 0.482 1065 K N 5.092 125.372 120.400 -0.200 0.000 2.276 1065 K HA 0.117 4.437 4.320 0.000 0.000 0.259 1065 K C -1.473 175.097 176.600 -0.050 0.000 1.001 1065 K CA -1.268 54.908 56.287 -0.185 0.000 0.927 1065 K CB 0.490 32.881 32.500 -0.181 0.000 0.969 1065 K HN 0.355 nan 8.250 nan 0.000 0.490 1066 P HA -0.258 nan 4.420 nan 0.000 0.207 1066 P C 0.888 178.206 177.300 0.029 0.000 0.954 1066 P CA 1.907 65.035 63.100 0.047 0.000 0.990 1066 P CB -0.145 31.614 31.700 0.098 0.000 0.721 1067 G N -0.815 108.006 108.800 0.035 0.000 2.807 1067 G HA2 -0.112 3.848 3.960 0.000 0.000 0.207 1067 G HA3 -0.112 3.848 3.960 0.000 0.000 0.207 1067 G C 1.094 176.002 174.900 0.012 0.000 1.151 1067 G CA 0.100 45.214 45.100 0.024 0.000 0.800 1067 G HN 0.239 nan 8.290 nan 0.000 0.523 1068 R N -1.060 119.441 120.500 0.001 0.000 2.867 1068 R HA 0.608 4.948 4.340 0.000 0.000 0.227 1068 R C -0.261 176.031 176.300 -0.014 0.000 1.372 1068 R CA -0.877 55.217 56.100 -0.009 0.000 1.083 1068 R CB 0.852 31.139 30.300 -0.022 0.000 1.596 1068 R HN 0.090 nan 8.270 nan 0.000 0.522 1069 R N 0.040 120.530 120.500 -0.017 0.000 2.782 1069 R HA 0.139 4.479 4.340 0.000 0.000 0.258 1069 R C -0.731 175.555 176.300 -0.023 0.000 1.055 1069 R CA -0.530 55.561 56.100 -0.015 0.000 1.065 1069 R CB 0.888 31.183 30.300 -0.008 0.000 1.172 1069 R HN 0.442 nan 8.270 nan 0.000 0.510 1070 D N 0.698 121.088 120.400 -0.016 0.000 2.429 1070 D HA -0.037 4.603 4.640 0.000 0.000 0.233 1070 D C -0.804 175.483 176.300 -0.021 0.000 1.202 1070 D CA 1.375 55.364 54.000 -0.018 0.000 0.879 1070 D CB 0.583 41.380 40.800 -0.005 0.000 1.212 1070 D HN 0.285 nan 8.370 nan 0.000 0.465 1071 Q N 0.223 120.009 119.800 -0.023 0.000 2.472 1071 Q HA 0.304 4.644 4.340 0.000 0.000 0.281 1071 Q C -1.531 174.463 176.000 -0.010 0.000 0.997 1071 Q CA -0.924 54.865 55.803 -0.022 0.000 0.828 1071 Q CB 1.344 30.056 28.738 -0.044 0.000 1.443 1071 Q HN 0.117 nan 8.270 nan 0.000 0.390 1072 K N 1.654 122.052 120.400 -0.003 0.000 2.183 1072 K HA 0.204 4.524 4.320 0.000 0.000 0.274 1072 K C 0.580 177.185 176.600 0.009 0.000 1.009 1072 K CA -0.387 55.903 56.287 0.006 0.000 0.888 1072 K CB 1.043 33.546 32.500 0.006 0.000 1.078 1072 K HN 0.560 nan 8.250 nan 0.000 0.459 1073 L N 2.736 123.971 121.223 0.021 0.000 2.151 1073 L HA -0.275 4.065 4.340 0.000 0.000 0.215 1073 L C 1.869 178.751 176.870 0.020 0.000 1.084 1073 L CA 2.045 56.902 54.840 0.029 0.000 0.764 1073 L CB -0.920 41.164 42.059 0.041 0.000 0.891 1073 L HN 0.840 nan 8.230 nan 0.000 0.435 1074 S N -0.146 115.562 115.700 0.014 0.000 2.377 1074 S HA -0.159 4.311 4.470 0.000 0.000 0.224 1074 S C 1.524 176.131 174.600 0.011 0.000 1.042 1074 S CA 1.753 59.959 58.200 0.011 0.000 1.086 1074 S CB -0.558 62.646 63.200 0.007 0.000 0.995 1074 S HN 0.491 nan 8.310 nan 0.000 0.428 1075 L N 1.060 122.288 121.223 0.008 0.000 2.862 1075 L HA 0.508 4.848 4.340 0.000 0.000 0.240 1075 L C -0.188 176.688 176.870 0.009 0.000 1.283 1075 L CA 0.025 54.870 54.840 0.008 0.000 1.117 1075 L CB -1.789 40.273 42.059 0.005 0.000 1.444 1075 L HN 0.256 nan 8.230 nan 0.000 0.456 1076 L N 0.158 121.389 121.223 0.014 0.000 2.358 1076 L HA 0.551 4.891 4.340 0.000 0.000 0.268 1076 L C 1.036 177.924 176.870 0.030 0.000 1.032 1076 L CA 0.142 54.993 54.840 0.019 0.000 0.805 1076 L CB 1.853 43.926 42.059 0.023 0.000 1.253 1076 L HN 0.330 nan 8.230 nan 0.000 0.452 1077 S N 0.806 116.532 115.700 0.043 0.000 2.572 1077 S HA 0.149 4.619 4.470 0.000 0.000 0.262 1077 S C 1.252 175.874 174.600 0.038 0.000 1.375 1077 S CA 0.409 58.637 58.200 0.046 0.000 0.996 1077 S CB 0.539 63.777 63.200 0.064 0.000 0.892 1077 S HN 0.849 nan 8.310 nan 0.000 0.562 1078 G N 1.398 110.216 108.800 0.030 0.000 2.395 1078 G HA2 0.075 4.035 3.960 0.000 0.000 0.214 1078 G HA3 0.075 4.035 3.960 0.000 0.000 0.214 1078 G C 1.383 176.291 174.900 0.013 0.000 1.177 1078 G CA 0.559 45.671 45.100 0.020 0.000 0.794 1078 G HN 0.944 nan 8.290 nan 0.000 0.532 1079 G N 0.124 108.932 108.800 0.014 0.000 2.443 1079 G HA2 -0.047 3.913 3.960 0.000 0.000 0.219 1079 G HA3 -0.047 3.913 3.960 0.000 0.000 0.219 1079 G C 1.517 176.414 174.900 -0.005 0.000 1.131 1079 G CA 0.998 46.095 45.100 -0.005 0.000 0.775 1079 G HN 0.501 nan 8.290 nan 0.000 0.547 1080 E N 0.183 120.404 120.200 0.035 0.000 2.072 1080 E HA -0.015 4.335 4.350 0.000 0.000 0.190 1080 E C 2.433 179.082 176.600 0.083 0.000 0.982 1080 E CA 0.658 57.108 56.400 0.083 0.000 0.803 1080 E CB 0.035 29.825 29.700 0.150 0.000 0.755 1080 E HN 0.320 nan 8.360 nan 0.000 0.453 1081 K N 0.184 120.617 120.400 0.056 0.000 2.103 1081 K HA -0.172 4.148 4.320 0.000 0.000 0.207 1081 K C 2.112 178.725 176.600 0.021 0.000 1.048 1081 K CA 1.113 57.428 56.287 0.048 0.000 0.930 1081 K CB -0.146 32.371 32.500 0.029 0.000 0.716 1081 K HN 0.079 nan 8.250 nan 0.000 0.444 1082 A N 1.297 124.107 122.820 -0.016 0.000 1.883 1082 A HA -0.182 4.138 4.320 0.000 0.000 0.217 1082 A C 2.067 179.592 177.584 -0.099 0.000 1.186 1082 A CA 1.275 53.271 52.037 -0.069 0.000 0.624 1082 A CB -0.559 18.383 19.000 -0.097 0.000 0.822 1082 A HN 0.117 nan 8.150 nan 0.000 0.444 1083 L N -0.319 120.855 121.223 -0.081 0.000 1.970 1083 L HA -0.167 4.173 4.340 0.000 0.000 0.212 1083 L C 2.736 179.594 176.870 -0.019 0.000 1.071 1083 L CA 2.207 56.991 54.840 -0.093 0.000 0.751 1083 L CB -0.860 41.137 42.059 -0.103 0.000 0.889 1083 L HN 0.354 nan 8.230 nan 0.000 0.432 1084 V N -0.586 119.375 119.914 0.078 0.000 2.469 1084 V HA -0.168 3.952 4.120 0.000 0.000 0.251 1084 V C 2.250 178.454 176.094 0.182 0.000 1.064 1084 V CA 2.001 64.406 62.300 0.176 0.000 1.066 1084 V CB -0.939 31.032 31.823 0.247 0.000 0.667 1084 V HN 0.493 nan 8.190 nan 0.000 0.461 1085 G N -0.002 108.838 108.800 0.066 0.000 2.421 1085 G HA2 -0.200 3.760 3.960 0.000 0.000 0.216 1085 G HA3 -0.200 3.760 3.960 0.000 0.000 0.216 1085 G C 1.547 176.425 174.900 -0.038 0.000 1.171 1085 G CA 1.157 46.270 45.100 0.021 0.000 0.775 1085 G HN 0.542 nan 8.290 nan 0.000 0.543 1086 L N 0.737 121.876 121.223 -0.140 0.000 2.083 1086 L HA -0.073 4.267 4.340 0.000 0.000 0.209 1086 L C 3.396 180.073 176.870 -0.321 0.000 1.083 1086 L CA 0.959 55.596 54.840 -0.337 0.000 0.752 1086 L CB -0.321 41.490 42.059 -0.414 0.000 0.899 1086 L HN 0.315 nan 8.230 nan 0.000 0.433 1087 A N -0.276 122.532 122.820 -0.021 0.000 1.933 1087 A HA -0.202 4.118 4.320 0.000 0.000 0.218 1087 A C 2.301 180.145 177.584 0.433 0.000 1.175 1087 A CA 1.401 53.562 52.037 0.206 0.000 0.628 1087 A CB -0.615 18.497 19.000 0.187 0.000 0.814 1087 A HN 0.393 nan 8.150 nan 0.000 0.444 1088 L N -0.792 120.665 121.223 0.390 0.000 2.027 1088 L HA -0.105 4.235 4.340 0.000 0.000 0.206 1088 L C 2.533 179.511 176.870 0.180 0.000 1.074 1088 L CA 1.549 56.570 54.840 0.302 0.000 0.745 1088 L CB -0.276 41.824 42.059 0.068 0.000 0.898 1088 L HN 0.547 nan 8.230 nan 0.000 0.433 1089 L N -0.965 120.296 121.223 0.063 0.000 2.013 1089 L HA -0.308 4.032 4.340 0.000 0.000 0.212 1089 L C 2.555 179.523 176.870 0.163 0.000 1.073 1089 L CA 1.662 56.529 54.840 0.045 0.000 0.753 1089 L CB -0.335 41.675 42.059 -0.083 0.000 0.890 1089 L HN 0.144 nan 8.230 nan 0.000 0.432 1090 F N 0.242 120.266 119.950 0.122 0.000 2.171 1090 F HA -0.184 4.343 4.527 0.000 0.000 0.300 1090 F C 2.635 178.624 175.800 0.316 0.000 1.090 1090 F CA 0.871 58.932 58.000 0.101 0.000 1.293 1090 F CB -1.432 37.476 39.000 -0.154 0.000 1.013 1090 F HN 0.183 nan 8.300 nan 0.000 0.486 1091 A N 0.077 123.264 122.820 0.611 0.000 1.873 1091 A HA -0.110 4.210 4.320 0.000 0.000 0.215 1091 A C 2.264 179.983 177.584 0.223 0.000 1.186 1091 A CA 1.136 53.437 52.037 0.440 0.000 0.616 1091 A CB -1.109 18.128 19.000 0.394 0.000 0.823 1091 A HN 0.355 nan 8.150 nan 0.000 0.442 1092 L N -0.783 120.540 121.223 0.168 0.000 2.353 1092 L HA -0.129 4.211 4.340 0.000 0.000 0.220 1092 L C 2.361 179.289 176.870 0.096 0.000 1.133 1092 L CA 0.684 55.574 54.840 0.083 0.000 0.798 1092 L CB -0.465 41.628 42.059 0.057 0.000 0.922 1092 L HN 0.435 nan 8.230 nan 0.000 0.445 1093 M N -0.752 118.933 119.600 0.142 0.000 2.706 1093 M HA -0.182 4.298 4.480 0.000 0.000 0.251 1093 M C 1.734 178.098 176.300 0.106 0.000 1.070 1093 M CA 0.945 56.317 55.300 0.121 0.000 1.073 1093 M CB -0.125 32.486 32.600 0.019 0.000 1.449 1093 M HN 0.105 nan 8.290 nan 0.000 0.531 1094 E N 1.011 121.264 120.200 0.089 0.000 2.208 1094 E HA -0.085 4.265 4.350 0.000 0.000 0.193 1094 E C 1.466 178.085 176.600 0.032 0.000 0.988 1094 E CA 0.862 57.298 56.400 0.060 0.000 0.828 1094 E CB 0.050 29.779 29.700 0.048 0.000 0.763 1094 E HN 0.722 nan 8.360 nan 0.000 0.478 1095 I N -3.890 116.686 120.570 0.011 0.000 4.154 1095 I HA 0.327 4.498 4.170 0.000 0.000 0.334 1095 I C -0.038 176.026 176.117 -0.088 0.000 1.371 1095 I CA -0.212 61.072 61.300 -0.027 0.000 1.110 1095 I CB 0.573 38.551 38.000 -0.036 0.000 1.085 1095 I HN -0.212 nan 8.210 nan 0.000 0.398 1096 K N 2.573 122.937 120.400 -0.061 0.000 3.022 1096 K HA 0.455 4.775 4.320 0.000 0.000 0.178 1096 K C -2.591 174.120 176.600 0.186 0.000 1.089 1096 K CA -1.614 54.562 56.287 -0.185 0.000 0.916 1096 K CB 0.919 33.286 32.500 -0.221 0.000 1.159 1096 K HN 0.101 nan 8.250 nan 0.000 0.592 1097 P HA 0.060 nan 4.420 nan 0.000 0.270 1097 P C -0.524 176.938 177.300 0.271 0.000 1.223 1097 P CA -0.068 63.155 63.100 0.205 0.000 0.785 1097 P CB 0.992 32.755 31.700 0.104 0.000 0.923 1098 S N 0.717 116.525 115.700 0.180 0.000 2.608 1098 S HA 0.290 4.760 4.470 0.000 0.000 0.285 1098 S C -2.219 172.386 174.600 0.008 0.000 1.108 1098 S CA -0.891 57.318 58.200 0.015 0.000 0.858 1098 S CB 0.499 63.610 63.200 -0.149 0.000 1.077 1098 S HN 0.238 nan 8.310 nan 0.000 0.450 1099 P HA 0.088 nan 4.420 nan 0.000 0.215 1099 P C 0.288 177.662 177.300 0.125 0.000 1.157 1099 P CA 1.402 64.554 63.100 0.087 0.000 0.868 1099 P CB -0.246 31.590 31.700 0.226 0.000 0.788 1100 F N -2.835 117.126 119.950 0.018 0.000 2.629 1100 F HA 0.730 5.257 4.527 0.000 0.000 0.316 1100 F C -1.305 174.474 175.800 -0.034 0.000 1.081 1100 F CA -2.222 55.746 58.000 -0.054 0.000 0.954 1100 F CB 0.606 39.545 39.000 -0.102 0.000 1.337 1100 F HN -0.305 nan 8.300 nan 0.000 0.474 1101 Y N 0.876 121.219 120.300 0.073 0.000 2.477 1101 Y HA 0.690 5.240 4.550 0.000 0.000 0.347 1101 Y C -1.014 175.075 175.900 0.315 0.000 0.981 1101 Y CA -1.165 56.998 58.100 0.105 0.000 1.033 1101 Y CB 2.516 40.970 38.460 -0.009 0.000 1.245 1101 Y HN 0.633 nan 8.280 nan 0.000 0.455 1102 V N 5.628 125.780 119.914 0.396 0.000 2.417 1102 V HA 0.382 4.502 4.120 0.000 0.000 0.291 1102 V C -0.551 175.752 176.094 0.348 0.000 1.024 1102 V CA -0.834 61.673 62.300 0.344 0.000 0.861 1102 V CB 1.400 33.368 31.823 0.243 0.000 0.985 1102 V HN 0.534 nan 8.190 nan 0.000 0.436 1103 L N 4.115 125.553 121.223 0.359 0.000 2.283 1103 L HA 0.464 4.804 4.340 0.000 0.000 0.281 1103 L C -0.319 176.682 176.870 0.219 0.000 1.033 1103 L CA -0.373 54.653 54.840 0.310 0.000 0.848 1103 L CB 1.157 43.444 42.059 0.379 0.000 1.226 1103 L HN 0.545 nan 8.230 nan 0.000 0.429 1104 D N 5.227 125.726 120.400 0.165 0.000 2.441 1104 D HA 0.044 4.684 4.640 0.000 0.000 0.221 1104 D C 0.226 176.585 176.300 0.098 0.000 1.156 1104 D CA 0.063 54.138 54.000 0.125 0.000 0.896 1104 D CB 0.470 41.329 40.800 0.100 0.000 1.028 1104 D HN 0.350 nan 8.370 nan 0.000 0.509 1105 E N 2.308 122.575 120.200 0.111 0.000 2.230 1105 E HA -0.123 4.228 4.350 0.000 0.000 0.206 1105 E C 0.053 176.686 176.600 0.054 0.000 1.309 1105 E CA 0.292 56.752 56.400 0.100 0.000 0.697 1105 E CB -1.258 28.486 29.700 0.073 0.000 1.146 1105 E HN 0.301 nan 8.360 nan 0.000 0.363 1106 V N 0.001 119.930 119.914 0.025 0.000 3.249 1106 V HA 0.009 4.129 4.120 0.000 0.000 0.338 1106 V C 1.267 177.235 176.094 -0.211 0.000 1.363 1106 V CA 0.878 63.126 62.300 -0.086 0.000 1.205 1106 V CB -0.039 31.713 31.823 -0.118 0.000 1.164 1106 V HN 0.327 nan 8.190 nan 0.000 0.458 1107 D N -1.529 118.807 120.400 -0.108 0.000 2.535 1107 D HA 0.079 4.720 4.640 0.000 0.000 0.229 1107 D C 1.228 177.496 176.300 -0.054 0.000 1.238 1107 D CA 0.220 54.138 54.000 -0.136 0.000 0.824 1107 D CB 0.694 41.469 40.800 -0.040 0.000 1.045 1107 D HN 0.302 nan 8.370 nan 0.000 0.500 1108 S N 2.448 118.139 115.700 -0.014 0.000 2.354 1108 S HA -0.082 4.388 4.470 0.000 0.000 0.219 1108 S C -0.366 174.230 174.600 -0.008 0.000 1.035 1108 S CA 1.176 59.391 58.200 0.025 0.000 1.037 1108 S CB -1.305 61.917 63.200 0.037 0.000 0.956 1108 S HN 0.372 nan 8.310 nan 0.000 0.428 1109 P HA 0.051 nan 4.420 nan 0.000 0.231 1109 P C -0.299 176.978 177.300 -0.038 0.000 1.158 1109 P CA 0.542 63.624 63.100 -0.030 0.000 0.763 1109 P CB -0.157 31.520 31.700 -0.039 0.000 0.805 1110 L N 2.078 123.266 121.223 -0.058 0.000 2.281 1110 L HA 0.168 4.508 4.340 0.000 0.000 0.285 1110 L C 0.803 177.663 176.870 -0.016 0.000 1.074 1110 L CA -0.247 54.561 54.840 -0.053 0.000 0.817 1110 L CB 0.280 42.286 42.059 -0.089 0.000 1.168 1110 L HN -0.011 nan 8.230 nan 0.000 0.434 1111 D N 0.410 120.815 120.400 0.007 0.000 2.478 1111 D HA 0.146 4.786 4.640 0.000 0.000 0.269 1111 D C 0.502 176.833 176.300 0.052 0.000 1.232 1111 D CA -0.506 53.513 54.000 0.031 0.000 1.059 1111 D CB 0.659 41.491 40.800 0.053 0.000 1.104 1111 D HN 0.361 nan 8.370 nan 0.000 0.566 1112 D N -1.637 118.803 120.400 0.067 0.000 2.123 1112 D HA -0.201 4.439 4.640 0.000 0.000 0.196 1112 D C 1.393 177.790 176.300 0.161 0.000 0.992 1112 D CA 1.090 55.141 54.000 0.085 0.000 0.833 1112 D CB -0.319 40.520 40.800 0.064 0.000 0.954 1112 D HN 0.401 nan 8.370 nan 0.000 0.455 1113 Y N 1.706 122.013 120.300 0.012 0.000 2.184 1113 Y HA -0.086 4.464 4.550 0.000 0.000 0.290 1113 Y C 1.856 177.762 175.900 0.009 0.000 1.129 1113 Y CA 1.095 59.206 58.100 0.018 0.000 1.144 1113 Y CB -0.488 37.988 38.460 0.026 0.000 0.995 1113 Y HN -0.069 nan 8.280 nan 0.000 0.513 1114 N N 0.459 119.143 118.700 -0.027 0.000 2.188 1114 N HA -0.128 4.612 4.740 0.000 0.000 0.184 1114 N C 2.003 177.479 175.510 -0.057 0.000 1.018 1114 N CA 1.268 54.225 53.050 -0.155 0.000 0.858 1114 N CB -0.575 37.849 38.487 -0.105 0.000 0.989 1114 N HN 0.433 nan 8.380 nan 0.000 0.426 1115 A N 1.207 124.041 122.820 0.022 0.000 1.908 1115 A HA -0.190 4.130 4.320 0.000 0.000 0.218 1115 A C 2.183 179.813 177.584 0.077 0.000 1.181 1115 A CA 1.721 53.805 52.037 0.079 0.000 0.627 1115 A CB -0.582 18.458 19.000 0.067 0.000 0.818 1115 A HN 0.258 nan 8.150 nan 0.000 0.445 1116 E N -0.154 120.082 120.200 0.061 0.000 2.204 1116 E HA -0.150 4.200 4.350 0.000 0.000 0.195 1116 E C 2.125 178.716 176.600 -0.014 0.000 0.990 1116 E CA 1.309 57.740 56.400 0.050 0.000 0.821 1116 E CB -0.146 29.632 29.700 0.131 0.000 0.750 1116 E HN 0.631 nan 8.360 nan 0.000 0.477 1117 R N -1.112 119.341 120.500 -0.078 0.000 2.075 1117 R HA -0.028 4.312 4.340 0.000 0.000 0.226 1117 R C 2.106 178.350 176.300 -0.092 0.000 1.114 1117 R CA 1.098 57.093 56.100 -0.175 0.000 0.972 1117 R CB -0.432 29.666 30.300 -0.338 0.000 0.869 1117 R HN 0.213 nan 8.270 nan 0.000 0.437 1118 F N 2.604 122.448 119.950 -0.177 0.000 2.161 1118 F HA -0.184 4.343 4.527 0.000 0.000 0.300 1118 F C 2.155 177.883 175.800 -0.119 0.000 1.089 1118 F CA 1.453 59.370 58.000 -0.137 0.000 1.282 1118 F CB -0.184 38.751 39.000 -0.108 0.000 1.010 1118 F HN -0.171 nan 8.300 nan 0.000 0.485 1119 K N 0.290 120.571 120.400 -0.199 0.000 2.057 1119 K HA -0.236 4.084 4.320 0.000 0.000 0.207 1119 K C 2.492 178.928 176.600 -0.273 0.000 1.049 1119 K CA 1.523 57.640 56.287 -0.283 0.000 0.931 1119 K CB -0.306 32.119 32.500 -0.125 0.000 0.714 1119 K HN 0.267 nan 8.250 nan 0.000 0.440 1120 R N 0.623 121.003 120.500 -0.200 0.000 2.115 1120 R HA -0.021 4.319 4.340 0.000 0.000 0.230 1120 R C 2.383 178.539 176.300 -0.240 0.000 1.111 1120 R CA 0.767 56.755 56.100 -0.187 0.000 0.976 1120 R CB -0.102 30.101 30.300 -0.162 0.000 0.870 1120 R HN 0.284 nan 8.270 nan 0.000 0.445 1121 L N 0.471 121.533 121.223 -0.269 0.000 2.044 1121 L HA -0.133 4.207 4.340 0.000 0.000 0.205 1121 L C 2.233 178.824 176.870 -0.466 0.000 1.075 1121 L CA 1.107 55.769 54.840 -0.297 0.000 0.747 1121 L CB -0.245 41.731 42.059 -0.138 0.000 0.903 1121 L HN 0.351 nan 8.230 nan 0.000 0.435 1122 L N -0.022 120.861 121.223 -0.567 0.000 2.013 1122 L HA -0.314 4.026 4.340 0.000 0.000 0.212 1122 L C 2.652 179.190 176.870 -0.554 0.000 1.073 1122 L CA 1.662 56.057 54.840 -0.742 0.000 0.753 1122 L CB -0.273 41.289 42.059 -0.828 0.000 0.890 1122 L HN 0.285 nan 8.230 nan 0.000 0.432 1123 K N -0.922 119.251 120.400 -0.378 0.000 2.209 1123 K HA -0.184 4.136 4.320 0.000 0.000 0.204 1123 K C 1.977 178.446 176.600 -0.218 0.000 1.048 1123 K CA 0.801 56.939 56.287 -0.249 0.000 0.940 1123 K CB -0.007 32.385 32.500 -0.180 0.000 0.729 1123 K HN 0.265 nan 8.250 nan 0.000 0.451 1124 E N 1.182 121.233 120.200 -0.250 0.000 2.072 1124 E HA -0.107 4.243 4.350 0.000 0.000 0.190 1124 E C 1.538 178.026 176.600 -0.188 0.000 0.982 1124 E CA 1.159 57.451 56.400 -0.179 0.000 0.803 1124 E CB -0.020 29.594 29.700 -0.143 0.000 0.755 1124 E HN 0.244 nan 8.360 nan 0.000 0.453 1125 N N 0.311 118.804 118.700 -0.345 0.000 2.188 1125 N HA -0.128 4.612 4.740 0.000 0.000 0.184 1125 N C 1.731 177.240 175.510 -0.002 0.000 1.018 1125 N CA 1.455 54.345 53.050 -0.266 0.000 0.858 1125 N CB -0.230 37.834 38.487 -0.705 0.000 0.989 1125 N HN 0.073 nan 8.380 nan 0.000 0.426 1126 S N 0.407 116.087 115.700 -0.034 0.000 2.528 1126 S HA -0.118 4.352 4.470 0.000 0.000 0.244 1126 S C 1.425 176.023 174.600 -0.002 0.000 0.982 1126 S CA 0.862 59.135 58.200 0.122 0.000 0.953 1126 S CB -0.262 62.950 63.200 0.020 0.000 0.754 1126 S HN 0.262 nan 8.310 nan 0.000 0.529 1127 K N -0.119 120.203 120.400 -0.130 0.000 2.288 1127 K HA 0.023 4.343 4.320 0.000 0.000 0.201 1127 K C 1.174 177.470 176.600 -0.507 0.000 1.048 1127 K CA 1.131 57.220 56.287 -0.330 0.000 0.956 1127 K CB -0.097 32.131 32.500 -0.454 0.000 0.746 1127 K HN 0.566 nan 8.250 nan 0.000 0.461 1128 H N -1.363 117.734 119.070 0.045 0.000 3.398 1128 H HA 0.229 4.785 4.556 0.000 0.000 0.260 1128 H C -0.219 175.125 175.328 0.026 0.000 1.189 1128 H CA 0.160 56.231 56.048 0.038 0.000 1.145 1128 H CB 1.352 31.137 29.762 0.039 0.000 1.599 1128 H HN -0.098 nan 8.280 nan 0.000 0.615 1129 T N 1.624 116.230 114.554 0.086 0.000 2.909 1129 T HA 0.307 4.657 4.350 0.000 0.000 0.299 1129 T C -0.412 174.220 174.700 -0.113 0.000 1.073 1129 T CA -0.888 61.179 62.100 -0.054 0.000 0.999 1129 T CB 3.017 71.757 68.868 -0.213 0.000 1.098 1129 T HN 0.229 nan 8.240 nan 0.000 0.477 1130 Q N 1.754 121.469 119.800 -0.143 0.000 2.245 1130 Q HA 0.732 5.072 4.340 0.000 0.000 0.256 1130 Q C -1.560 174.329 176.000 -0.186 0.000 0.942 1130 Q CA -0.676 55.109 55.803 -0.030 0.000 0.896 1130 Q CB 1.049 29.828 28.738 0.069 0.000 1.272 1130 Q HN 0.475 nan 8.270 nan 0.000 0.442 1131 F N 1.752 121.781 119.950 0.133 0.000 2.520 1131 F HA 0.521 5.048 4.527 0.000 0.000 0.322 1131 F C -0.328 175.556 175.800 0.141 0.000 1.103 1131 F CA -1.071 57.036 58.000 0.178 0.000 0.926 1131 F CB 1.678 40.769 39.000 0.151 0.000 1.154 1131 F HN 0.458 nan 8.300 nan 0.000 0.453 1132 I N 4.021 124.780 120.570 0.315 0.000 2.371 1132 I HA 0.327 4.497 4.170 0.000 0.000 0.282 1132 I C -0.981 175.297 176.117 0.269 0.000 1.031 1132 I CA -0.673 60.761 61.300 0.222 0.000 1.180 1132 I CB 1.091 39.119 38.000 0.046 0.000 1.336 1132 I HN 0.211 nan 8.210 nan 0.000 0.467 1133 V N 7.526 127.591 119.914 0.251 0.000 2.370 1133 V HA 0.350 4.470 4.120 0.000 0.000 0.279 1133 V C 0.123 176.333 176.094 0.194 0.000 1.029 1133 V CA -0.592 61.847 62.300 0.233 0.000 0.870 1133 V CB 2.042 33.987 31.823 0.203 0.000 0.984 1133 V HN 0.560 nan 8.190 nan 0.000 0.451 1134 I N 4.875 125.557 120.570 0.186 0.000 2.330 1134 I HA 0.686 4.856 4.170 0.000 0.000 0.286 1134 I C -0.340 175.877 176.117 0.167 0.000 1.025 1134 I CA 0.445 61.842 61.300 0.162 0.000 1.197 1134 I CB 1.135 39.220 38.000 0.141 0.000 1.358 1134 I HN 0.704 nan 8.210 nan 0.000 0.467 1135 T N 4.970 119.629 114.554 0.175 0.000 2.864 1135 T HA 0.444 4.794 4.350 0.000 0.000 0.299 1135 T C 0.012 174.859 174.700 0.244 0.000 1.166 1135 T CA -0.432 61.798 62.100 0.217 0.000 1.007 1135 T CB 1.165 70.140 68.868 0.178 0.000 1.219 1135 T HN 0.753 nan 8.240 nan 0.000 0.506 1136 H N 1.405 120.510 119.070 0.059 0.000 2.662 1136 H HA 0.339 4.895 4.556 0.000 0.000 0.268 1136 H C -0.077 175.278 175.328 0.044 0.000 1.152 1136 H CA -0.514 55.562 56.048 0.047 0.000 1.072 1136 H CB -0.691 29.094 29.762 0.039 0.000 1.660 1136 H HN 0.474 nan 8.280 nan 0.000 0.584 1137 N N 1.680 120.272 118.700 -0.180 0.000 2.414 1137 N HA 0.082 4.822 4.740 0.000 0.000 0.256 1137 N C 0.748 176.226 175.510 -0.053 0.000 1.029 1137 N CA -0.373 52.569 53.050 -0.180 0.000 0.948 1137 N CB 1.091 39.515 38.487 -0.105 0.000 1.102 1137 N HN 0.098 nan 8.380 nan 0.000 0.496 1138 K N 2.996 123.365 120.400 -0.050 0.000 2.211 1138 K HA -0.083 4.237 4.320 0.000 0.000 0.204 1138 K C 1.184 177.781 176.600 -0.004 0.000 1.047 1138 K CA 0.886 57.164 56.287 -0.016 0.000 0.935 1138 K CB 0.068 32.559 32.500 -0.014 0.000 0.728 1138 K HN 0.648 nan 8.250 nan 0.000 0.452 1139 I N 0.386 120.955 120.570 -0.001 0.000 2.286 1139 I HA -0.178 3.992 4.170 0.000 0.000 0.245 1139 I C 2.200 178.323 176.117 0.010 0.000 1.104 1139 I CA 1.102 62.408 61.300 0.010 0.000 1.397 1139 I CB -0.774 37.241 38.000 0.026 0.000 1.072 1139 I HN -0.082 nan 8.210 nan 0.000 0.417 1140 V N 0.913 120.846 119.914 0.032 0.000 2.343 1140 V HA -0.273 3.847 4.120 0.000 0.000 0.247 1140 V C 2.567 178.660 176.094 -0.000 0.000 1.051 1140 V CA 1.566 63.887 62.300 0.034 0.000 1.036 1140 V CB -0.640 31.260 31.823 0.128 0.000 0.654 1140 V HN 0.336 nan 8.190 nan 0.000 0.451 1141 M N -0.481 119.128 119.600 0.015 0.000 2.426 1141 M HA -0.189 4.292 4.480 0.000 0.000 0.261 1141 M C 2.064 178.357 176.300 -0.012 0.000 1.068 1141 M CA 1.402 56.707 55.300 0.010 0.000 1.066 1141 M CB -0.463 32.147 32.600 0.016 0.000 1.399 1141 M HN 0.365 nan 8.290 nan 0.000 0.449 1142 E N 0.328 120.515 120.200 -0.021 0.000 2.150 1142 E HA -0.112 4.238 4.350 0.000 0.000 0.193 1142 E C 2.123 178.694 176.600 -0.047 0.000 0.985 1142 E CA 1.396 57.779 56.400 -0.029 0.000 0.814 1142 E CB -0.167 29.518 29.700 -0.026 0.000 0.752 1142 E HN 0.565 nan 8.360 nan 0.000 0.466 1143 A N 1.475 124.252 122.820 -0.072 0.000 2.066 1143 A HA 0.155 4.475 4.320 0.000 0.000 0.218 1143 A C 1.463 179.004 177.584 -0.071 0.000 1.157 1143 A CA 0.711 52.687 52.037 -0.102 0.000 0.670 1143 A CB -0.204 18.686 19.000 -0.183 0.000 0.804 1143 A HN 0.177 nan 8.150 nan 0.000 0.453 1144 A N 0.239 123.032 122.820 -0.044 0.000 2.498 1144 A HA 0.351 4.671 4.320 0.000 0.000 0.239 1144 A C 0.210 177.777 177.584 -0.028 0.000 1.068 1144 A CA 0.429 52.454 52.037 -0.022 0.000 0.766 1144 A CB 0.014 19.008 19.000 -0.010 0.000 1.003 1144 A HN 0.403 nan 8.150 nan 0.000 0.497 1145 D N 0.179 120.567 120.400 -0.020 0.000 2.392 1145 D HA 0.259 4.899 4.640 0.000 0.000 0.206 1145 D C -0.121 176.152 176.300 -0.046 0.000 1.046 1145 D CA 0.306 54.291 54.000 -0.025 0.000 0.865 1145 D CB 0.458 41.253 40.800 -0.009 0.000 0.969 1145 D HN 0.338 nan 8.370 nan 0.000 0.509 1146 L N 1.080 122.263 121.223 -0.067 0.000 2.505 1146 L HA 0.443 4.783 4.340 0.000 0.000 0.266 1146 L C -1.970 174.774 176.870 -0.211 0.000 0.954 1146 L CA -0.905 53.842 54.840 -0.155 0.000 0.852 1146 L CB 1.958 43.917 42.059 -0.165 0.000 1.282 1146 L HN -0.129 nan 8.230 nan 0.000 0.403 1147 L N 4.114 125.181 121.223 -0.261 0.000 2.346 1147 L HA 0.616 4.956 4.340 0.000 0.000 0.276 1147 L C -0.911 175.769 176.870 -0.315 0.000 1.006 1147 L CA -0.236 54.482 54.840 -0.203 0.000 0.817 1147 L CB 1.490 43.497 42.059 -0.087 0.000 1.272 1147 L HN 0.480 nan 8.230 nan 0.000 0.421 1148 H N 2.506 121.572 119.070 -0.007 0.000 2.589 1148 H HA 0.624 5.180 4.556 0.000 0.000 0.351 1148 H C -0.306 175.029 175.328 0.012 0.000 1.074 1148 H CA -0.751 55.287 56.048 -0.016 0.000 1.203 1148 H CB 2.021 31.755 29.762 -0.046 0.000 1.558 1148 H HN 0.718 nan 8.280 nan 0.000 0.522 1149 G N 1.718 110.608 108.800 0.149 0.000 2.372 1149 G HA2 0.500 4.460 3.960 0.000 0.000 0.323 1149 G HA3 0.500 4.460 3.960 0.000 0.000 0.323 1149 G C -0.397 174.549 174.900 0.077 0.000 1.152 1149 G CA -0.588 44.567 45.100 0.092 0.000 0.906 1149 G HN 0.439 nan 8.290 nan 0.000 0.460 1150 V N 0.348 120.302 119.914 0.067 0.000 2.555 1150 V HA 0.961 5.081 4.120 0.000 0.000 0.302 1150 V C -0.096 176.000 176.094 0.004 0.000 1.038 1150 V CA -0.624 61.703 62.300 0.046 0.000 0.887 1150 V CB 1.249 33.127 31.823 0.091 0.000 0.991 1150 V HN 1.077 nan 8.190 nan 0.000 0.434 1151 T N 2.028 116.557 114.554 -0.042 0.000 2.993 1151 T HA 0.631 4.981 4.350 0.000 0.000 0.312 1151 T C -0.833 173.801 174.700 -0.110 0.000 1.115 1151 T CA -0.540 61.526 62.100 -0.056 0.000 1.027 1151 T CB 1.770 70.617 68.868 -0.036 0.000 1.116 1151 T HN 1.114 nan 8.240 nan 0.000 0.464 1152 M N 4.015 123.551 119.600 -0.106 0.000 2.336 1152 M HA 0.612 5.092 4.480 0.000 0.000 0.342 1152 M C -0.706 175.542 176.300 -0.086 0.000 1.128 1152 M CA -0.556 54.664 55.300 -0.133 0.000 1.016 1152 M CB 1.569 34.093 32.600 -0.126 0.000 1.665 1152 M HN 0.630 nan 8.290 nan 0.000 0.445 1153 V N 3.516 123.380 119.914 -0.082 0.000 2.988 1153 V HA 0.045 4.165 4.120 0.000 0.000 0.223 1153 V C 1.551 177.622 176.094 -0.039 0.000 1.144 1153 V CA 0.585 62.853 62.300 -0.053 0.000 1.242 1153 V CB -0.724 31.070 31.823 -0.049 0.000 1.073 1153 V HN 0.959 nan 8.190 nan 0.000 0.508 1154 N N 1.267 119.950 118.700 -0.028 0.000 2.191 1154 N HA -0.006 4.734 4.740 0.000 0.000 0.193 1154 N C 1.331 176.835 175.510 -0.010 0.000 1.053 1154 N CA 1.620 54.663 53.050 -0.012 0.000 0.943 1154 N CB -0.056 38.436 38.487 0.009 0.000 1.119 1154 N HN 0.423 nan 8.380 nan 0.000 0.487 1155 G N 0.648 109.463 108.800 0.024 0.000 3.735 1155 G HA2 0.306 4.266 3.960 0.000 0.000 0.283 1155 G HA3 0.306 4.266 3.960 0.000 0.000 0.283 1155 G C -0.518 174.431 174.900 0.082 0.000 1.007 1155 G CA -0.064 45.059 45.100 0.038 0.000 0.821 1155 G HN 0.364 nan 8.290 nan 0.000 0.505 1156 V N -0.576 119.336 119.914 -0.003 0.000 2.448 1156 V HA 0.794 4.914 4.120 0.000 0.000 0.295 1156 V C -0.670 175.259 176.094 -0.275 0.000 1.025 1156 V CA -0.555 61.654 62.300 -0.151 0.000 0.859 1156 V CB 1.736 33.457 31.823 -0.170 0.000 0.988 1156 V HN -0.002 nan 8.190 nan 0.000 0.431 1157 S N 4.469 119.862 115.700 -0.513 0.000 2.585 1157 S HA 0.889 5.359 4.470 0.000 0.000 0.277 1157 S C -0.008 174.210 174.600 -0.635 0.000 1.241 1157 S CA 0.038 57.854 58.200 -0.640 0.000 1.041 1157 S CB 1.420 64.016 63.200 -1.007 0.000 0.987 1157 S HN 1.582 nan 8.310 nan 0.000 0.512 1158 A N 3.064 125.679 122.820 -0.342 0.000 2.374 1158 A HA 0.735 5.055 4.320 0.000 0.000 0.305 1158 A C -0.911 176.646 177.584 -0.044 0.000 1.053 1158 A CA -0.642 51.298 52.037 -0.161 0.000 0.726 1158 A CB 0.635 19.568 19.000 -0.113 0.000 1.229 1158 A HN 0.766 nan 8.150 nan 0.000 0.431 1159 I N 2.329 122.927 120.570 0.047 0.000 2.339 1159 I HA 0.516 4.686 4.170 0.000 0.000 0.290 1159 I C -0.879 175.246 176.117 0.013 0.000 0.994 1159 I CA -0.805 60.523 61.300 0.046 0.000 1.191 1159 I CB 1.767 39.787 38.000 0.033 0.000 1.343 1159 I HN 0.285 nan 8.210 nan 0.000 0.458 1160 V N 7.539 127.478 119.914 0.040 0.000 2.524 1160 V HA 0.310 4.430 4.120 0.000 0.000 0.297 1160 V C -2.241 173.914 176.094 0.102 0.000 1.035 1160 V CA -1.629 60.702 62.300 0.053 0.000 0.867 1160 V CB 1.802 33.640 31.823 0.026 0.000 1.004 1160 V HN 0.589 nan 8.190 nan 0.000 0.426 1161 P HA 0.107 nan 4.420 nan 0.000 0.264 1161 P C -0.328 176.993 177.300 0.035 0.000 1.183 1161 P CA 0.534 63.705 63.100 0.118 0.000 0.763 1161 P CB 1.111 32.859 31.700 0.079 0.000 0.807 1162 V N -0.434 119.483 119.914 0.006 0.000 3.158 1162 V HA 0.758 4.878 4.120 0.000 0.000 0.315 1162 V C -0.499 175.583 176.094 -0.020 0.000 1.148 1162 V CA -1.114 61.186 62.300 -0.001 0.000 1.042 1162 V CB 2.018 33.847 31.823 0.010 0.000 1.101 1162 V HN 0.360 nan 8.190 nan 0.000 0.448 1163 E N 0.367 120.559 120.200 -0.013 0.000 2.210 1163 E HA 0.629 4.979 4.350 0.000 0.000 0.266 1163 E C -0.583 176.009 176.600 -0.012 0.000 0.883 1163 E CA -0.513 55.876 56.400 -0.018 0.000 0.761 1163 E CB 1.845 31.536 29.700 -0.016 0.000 1.156 1163 E HN 0.772 nan 8.360 nan 0.000 0.412 1164 V N 0.000 119.905 119.914 -0.015 0.000 2.409 1164 V HA 0.000 4.120 4.120 0.000 0.000 0.244 1164 V CA 0.000 62.294 62.300 -0.010 0.000 1.235 1164 V CB 0.000 31.816 31.823 -0.012 0.000 1.184 1164 V HN 0.000 nan 8.190 nan 0.000 0.556