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 3nm4_1_B DATA FIRST_RESID 2 DATA SEQUENCE QKIGILGAMR EEITPILELF GVDFEEIPLG GNVFHKGVYH NKEIIVAYSK DATA SEQUENCE IGKVHSTLTT TSMILAFGVQ KVLFSGVAGS LVKDLKINDL LVATQLVQHD DATA SEQUENCE VDLSAFDHPL GFIPESAIFI ETSGSLNALA KKIANEQHIA LKEGVIASGD DATA SEQUENCE QFVHSKERKE FLVSEFKASA VEMEGASVAF VCQKFGVPCC VLRSISDNXX DATA SEQUENCE XXXXXSFDEF LEKSAHTSAK FLKSMVDEL 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 176.029 176.000 0.049 0.000 1.003 2 Q CA 0.000 55.831 55.803 0.047 0.000 1.022 2 Q CB 0.000 28.762 28.738 0.039 0.000 1.108 3 K N 1.996 122.420 120.400 0.040 0.000 2.312 3 K HA 0.602 4.919 4.320 -0.005 0.000 0.287 3 K C -0.369 176.252 176.600 0.034 0.000 1.062 3 K CA 0.084 56.392 56.287 0.036 0.000 0.934 3 K CB 1.087 33.609 32.500 0.036 0.000 1.027 3 K HN 0.178 nan 8.250 nan 0.000 0.478 4 I N 1.641 122.227 120.570 0.026 0.000 2.465 4 I HA 0.275 4.441 4.170 -0.005 0.000 0.291 4 I C 0.397 176.516 176.117 0.004 0.000 1.014 4 I CA -0.824 60.493 61.300 0.028 0.000 1.093 4 I CB 2.125 40.153 38.000 0.046 0.000 1.267 4 I HN 0.623 nan 8.210 nan 0.000 0.431 5 G N 6.820 115.628 108.800 0.012 0.000 2.356 5 G HA2 0.760 4.717 3.960 -0.005 0.000 0.322 5 G HA3 0.760 4.717 3.960 -0.005 0.000 0.322 5 G C -0.778 174.134 174.900 0.020 0.000 1.125 5 G CA -0.406 44.693 45.100 -0.001 0.000 0.885 5 G HN 0.487 nan 8.290 nan 0.000 0.467 6 I N 2.039 122.615 120.570 0.009 0.000 2.447 6 I HA 0.346 4.513 4.170 -0.005 0.000 0.287 6 I C -0.613 175.526 176.117 0.037 0.000 1.023 6 I CA -0.508 60.819 61.300 0.045 0.000 1.083 6 I CB 2.046 40.074 38.000 0.046 0.000 1.245 6 I HN 0.098 nan 8.210 nan 0.000 0.434 7 L N 5.281 126.550 121.223 0.076 0.000 2.346 7 L HA 0.756 5.092 4.340 -0.005 0.000 0.276 7 L C 0.230 177.280 176.870 0.299 0.000 1.006 7 L CA -0.586 54.286 54.840 0.054 0.000 0.817 7 L CB 2.133 44.019 42.059 -0.289 0.000 1.272 7 L HN 0.654 nan 8.230 nan 0.000 0.421 8 G N 0.519 109.483 108.800 0.272 0.000 2.461 8 G HA2 0.538 4.495 3.960 -0.005 0.000 0.323 8 G HA3 0.538 4.495 3.960 -0.005 0.000 0.323 8 G C 0.285 175.456 174.900 0.451 0.000 1.229 8 G CA -0.056 45.238 45.100 0.323 0.000 0.941 8 G HN 0.761 nan 8.290 nan 0.000 0.477 9 A N 2.696 125.759 122.820 0.405 0.000 2.169 9 A HA 0.307 4.624 4.320 -0.005 0.000 0.212 9 A C 1.014 178.816 177.584 0.364 0.000 1.153 9 A CA 0.641 52.900 52.037 0.370 0.000 0.756 9 A CB -0.064 19.018 19.000 0.136 0.000 0.813 9 A HN 0.474 nan 8.150 nan 0.000 0.471 10 M N -0.291 119.445 119.600 0.227 0.000 2.101 10 M HA 0.345 4.822 4.480 -0.005 0.000 0.340 10 M C 0.836 177.075 176.300 -0.101 0.000 1.057 10 M CA -0.315 55.033 55.300 0.080 0.000 0.984 10 M CB 0.998 33.617 32.600 0.031 0.000 1.560 10 M HN 0.385 nan 8.290 nan 0.000 0.435 11 R N 1.696 121.887 120.500 -0.514 0.000 2.120 11 R HA -0.153 4.184 4.340 -0.005 0.000 0.234 11 R C 0.836 176.916 176.300 -0.366 0.000 1.123 11 R CA 1.797 57.402 56.100 -0.825 0.000 0.975 11 R CB 0.379 29.931 30.300 -1.247 0.000 0.866 11 R HN 0.632 nan 8.270 nan 0.000 0.446 12 E N 0.077 120.125 120.200 -0.252 0.000 2.333 12 E HA -0.185 4.162 4.350 -0.005 0.000 0.198 12 E C 1.377 177.872 176.600 -0.174 0.000 1.007 12 E CA 1.044 57.340 56.400 -0.173 0.000 0.845 12 E CB 0.029 29.661 29.700 -0.113 0.000 0.766 12 E HN 0.447 nan 8.360 nan 0.000 0.507 13 E N 0.007 120.111 120.200 -0.159 0.000 2.371 13 E HA -0.088 4.259 4.350 -0.005 0.000 0.194 13 E C 1.363 177.863 176.600 -0.168 0.000 1.012 13 E CA 0.161 56.463 56.400 -0.163 0.000 0.860 13 E CB 0.220 29.863 29.700 -0.096 0.000 0.811 13 E HN 0.138 nan 8.360 nan 0.000 0.502 14 I N 1.016 121.484 120.570 -0.169 0.000 2.202 14 I HA -0.204 3.962 4.170 -0.005 0.000 0.242 14 I C 2.246 178.203 176.117 -0.266 0.000 1.091 14 I CA 1.263 62.443 61.300 -0.200 0.000 1.368 14 I CB -1.524 36.358 38.000 -0.198 0.000 1.058 14 I HN 0.124 nan 8.210 nan 0.000 0.410 15 T N 1.984 116.394 114.554 -0.240 0.000 2.708 15 T HA -0.083 4.264 4.350 -0.005 0.000 0.266 15 T C -0.229 174.365 174.700 -0.177 0.000 1.037 15 T CA 1.657 63.628 62.100 -0.216 0.000 1.146 15 T CB -1.223 67.554 68.868 -0.151 0.000 0.865 15 T HN 0.190 nan 8.240 nan 0.000 0.435 16 P HA -0.057 nan 4.420 nan 0.000 0.216 16 P C 1.452 178.672 177.300 -0.133 0.000 1.154 16 P CA 1.054 64.032 63.100 -0.203 0.000 0.865 16 P CB -0.194 31.234 31.700 -0.454 0.000 0.789 17 I N -1.526 118.962 120.570 -0.136 0.000 2.179 17 I HA -0.242 3.925 4.170 -0.005 0.000 0.242 17 I C 2.336 178.457 176.117 0.007 0.000 1.088 17 I CA 1.417 62.690 61.300 -0.046 0.000 1.357 17 I CB -0.694 37.285 38.000 -0.036 0.000 1.051 17 I HN -0.109 nan 8.210 nan 0.000 0.409 18 L N 0.118 121.219 121.223 -0.203 0.000 2.046 18 L HA -0.208 4.129 4.340 -0.005 0.000 0.208 18 L C 2.500 179.402 176.870 0.054 0.000 1.077 18 L CA 1.520 56.177 54.840 -0.306 0.000 0.747 18 L CB -0.729 40.983 42.059 -0.579 0.000 0.896 18 L HN 0.293 nan 8.230 nan 0.000 0.432 19 E N 0.052 120.254 120.200 0.003 0.000 2.077 19 E HA -0.246 4.101 4.350 -0.005 0.000 0.193 19 E C 2.137 178.776 176.600 0.065 0.000 0.989 19 E CA 0.931 57.362 56.400 0.051 0.000 0.800 19 E CB -0.137 29.575 29.700 0.019 0.000 0.746 19 E HN 0.209 nan 8.360 nan 0.000 0.452 20 L N 0.177 121.407 121.223 0.012 0.000 2.083 20 L HA -0.144 4.193 4.340 -0.005 0.000 0.209 20 L C 1.855 178.661 176.870 -0.107 0.000 1.083 20 L CA 1.584 56.381 54.840 -0.071 0.000 0.752 20 L CB -0.408 41.550 42.059 -0.169 0.000 0.899 20 L HN 0.041 nan 8.230 nan 0.000 0.433 21 F N 0.274 120.215 119.950 -0.014 0.000 2.293 21 F HA 0.117 4.641 4.527 -0.004 0.000 0.300 21 F C 2.045 177.893 175.800 0.079 0.000 1.086 21 F CA 1.113 59.077 58.000 -0.061 0.000 1.375 21 F CB -0.711 38.275 39.000 -0.024 0.000 1.045 21 F HN 0.260 nan 8.300 nan 0.000 0.516 22 G N 0.575 109.538 108.800 0.272 0.000 2.168 22 G HA2 -0.231 3.726 3.960 -0.005 0.000 0.257 22 G HA3 -0.231 3.726 3.960 -0.005 0.000 0.257 22 G C 0.175 175.168 174.900 0.155 0.000 0.997 22 G CA 0.382 45.592 45.100 0.184 0.000 0.708 22 G HN 0.589 nan 8.290 nan 0.000 0.520 23 V N -3.995 116.012 119.914 0.155 0.000 3.166 23 V HA 0.832 4.949 4.120 -0.005 0.000 0.317 23 V C -0.042 175.996 176.094 -0.093 0.000 1.136 23 V CA -1.499 60.788 62.300 -0.021 0.000 1.035 23 V CB 1.827 33.573 31.823 -0.129 0.000 1.110 23 V HN -0.001 nan 8.190 nan 0.000 0.450 24 D N 1.408 121.720 120.400 -0.147 0.000 2.348 24 D HA 0.408 5.044 4.640 -0.005 0.000 0.253 24 D C -0.923 175.228 176.300 -0.247 0.000 1.161 24 D CA 0.748 54.696 54.000 -0.088 0.000 0.876 24 D CB 0.606 41.376 40.800 -0.049 0.000 1.160 24 D HN 0.481 nan 8.370 nan 0.000 0.459 25 F N 1.085 121.056 119.950 0.034 0.000 2.444 25 F HA 0.160 4.684 4.527 -0.005 0.000 0.342 25 F C 1.041 176.886 175.800 0.076 0.000 1.121 25 F CA -0.872 57.157 58.000 0.049 0.000 0.997 25 F CB 1.335 40.369 39.000 0.058 0.000 1.130 25 F HN 0.158 nan 8.300 nan 0.000 0.454 26 E N 3.703 124.027 120.200 0.207 0.000 2.259 26 E HA 0.098 4.445 4.350 -0.005 0.000 0.281 26 E C -0.651 176.046 176.600 0.162 0.000 1.037 26 E CA -0.384 56.107 56.400 0.152 0.000 0.854 26 E CB 0.638 30.398 29.700 0.100 0.000 1.051 26 E HN 0.600 nan 8.360 nan 0.000 0.409 27 E N 4.667 124.939 120.200 0.119 0.000 2.223 27 E HA 0.201 4.548 4.350 -0.005 0.000 0.282 27 E C -0.401 176.216 176.600 0.029 0.000 1.046 27 E CA -0.018 56.387 56.400 0.009 0.000 0.857 27 E CB 0.904 30.612 29.700 0.014 0.000 1.055 27 E HN 0.466 nan 8.360 nan 0.000 0.409 28 I N 5.876 126.470 120.570 0.040 0.000 2.411 28 I HA 0.245 4.412 4.170 -0.005 0.000 0.284 28 I C -2.402 173.832 176.117 0.194 0.000 1.012 28 I CA -2.479 58.912 61.300 0.151 0.000 1.119 28 I CB 1.657 39.829 38.000 0.287 0.000 1.261 28 I HN 0.174 nan 8.210 nan 0.000 0.448 29 P HA 0.375 nan 4.420 nan 0.000 0.280 29 P C -1.071 176.341 177.300 0.186 0.000 1.244 29 P CA -0.383 62.795 63.100 0.131 0.000 0.784 29 P CB 1.049 32.790 31.700 0.067 0.000 0.913 30 L N 2.252 123.629 121.223 0.256 0.000 2.641 30 L HA 0.533 4.870 4.340 -0.005 0.000 0.261 30 L C 0.544 177.558 176.870 0.240 0.000 0.926 30 L CA 0.436 55.410 54.840 0.223 0.000 0.917 30 L CB 1.144 43.328 42.059 0.207 0.000 1.361 30 L HN 0.600 nan 8.230 nan 0.000 0.417 31 G N 3.030 111.908 108.800 0.130 0.000 2.225 31 G HA2 0.066 4.023 3.960 -0.005 0.000 0.267 31 G HA3 0.066 4.023 3.960 -0.005 0.000 0.267 31 G C 1.143 176.104 174.900 0.101 0.000 1.024 31 G CA 0.961 46.127 45.100 0.111 0.000 0.784 31 G HN 2.336 nan 8.290 nan 0.000 0.507 32 G N -1.747 107.103 108.800 0.082 0.000 2.148 32 G HA2 -0.265 3.692 3.960 -0.005 0.000 0.254 32 G HA3 -0.265 3.692 3.960 -0.005 0.000 0.254 32 G C 0.141 175.052 174.900 0.018 0.000 0.981 32 G CA 0.940 46.072 45.100 0.053 0.000 0.670 32 G HN 1.363 nan 8.290 nan 0.000 0.528 33 N N -1.140 117.569 118.700 0.015 0.000 2.469 33 N HA 0.721 5.458 4.740 -0.005 0.000 0.286 33 N C -0.578 174.837 175.510 -0.159 0.000 1.275 33 N CA -0.400 52.574 53.050 -0.128 0.000 0.790 33 N CB 2.174 40.498 38.487 -0.272 0.000 1.446 33 N HN 0.186 nan 8.380 nan 0.000 0.501 34 V N 1.995 121.711 119.914 -0.330 0.000 2.495 34 V HA 0.529 4.646 4.120 -0.005 0.000 0.298 34 V C -0.943 174.774 176.094 -0.628 0.000 1.031 34 V CA -0.566 61.542 62.300 -0.320 0.000 0.871 34 V CB 0.818 32.474 31.823 -0.277 0.000 0.988 34 V HN 0.446 nan 8.190 nan 0.000 0.432 35 F N 3.249 123.039 119.950 -0.266 0.000 2.458 35 F HA 0.526 5.051 4.527 -0.003 0.000 0.336 35 F C 0.592 176.139 175.800 -0.421 0.000 1.114 35 F CA -0.557 57.248 58.000 -0.325 0.000 0.987 35 F CB 1.233 40.036 39.000 -0.328 0.000 1.130 35 F HN 0.458 nan 8.300 nan 0.000 0.458 36 H N 2.943 121.999 119.070 -0.024 0.000 2.594 36 H HA 0.252 4.805 4.556 -0.005 0.000 0.304 36 H C -0.512 174.903 175.328 0.145 0.000 1.068 36 H CA -0.619 55.446 56.048 0.028 0.000 1.308 36 H CB 1.761 31.426 29.762 -0.162 0.000 1.409 36 H HN 0.513 nan 8.280 nan 0.000 0.460 37 K N 2.836 123.410 120.400 0.291 0.000 2.307 37 K HA 0.498 4.815 4.320 -0.005 0.000 0.263 37 K C -0.532 176.121 176.600 0.088 0.000 0.973 37 K CA -0.693 55.688 56.287 0.156 0.000 0.846 37 K CB 1.192 33.726 32.500 0.056 0.000 1.100 37 K HN 0.793 nan 8.250 nan 0.000 0.438 38 G N 1.566 110.286 108.800 -0.133 0.000 2.642 38 G HA2 0.527 4.484 3.960 -0.005 0.000 0.293 38 G HA3 0.527 4.484 3.960 -0.005 0.000 0.293 38 G C -1.540 173.161 174.900 -0.332 0.000 1.341 38 G CA -0.583 44.134 45.100 -0.638 0.000 0.916 38 G HN 0.389 nan 8.290 nan 0.000 0.474 39 V N 0.827 120.573 119.914 -0.281 0.000 2.384 39 V HA 0.498 4.615 4.120 -0.005 0.000 0.287 39 V C -1.335 174.717 176.094 -0.070 0.000 1.020 39 V CA -0.636 61.590 62.300 -0.124 0.000 0.850 39 V CB 1.149 32.922 31.823 -0.083 0.000 0.987 39 V HN 0.694 nan 8.190 nan 0.000 0.436 40 Y N 3.936 124.143 120.300 -0.154 0.000 2.322 40 Y HA 0.462 5.009 4.550 -0.006 0.000 0.324 40 Y C 0.332 176.210 175.900 -0.035 0.000 1.027 40 Y CA -0.763 57.247 58.100 -0.149 0.000 1.179 40 Y CB 0.647 39.059 38.460 -0.080 0.000 1.136 40 Y HN 0.916 nan 8.280 nan 0.000 0.449 41 H N 5.169 124.024 119.070 -0.359 0.000 2.604 41 H HA -0.302 4.250 4.556 -0.005 0.000 0.321 41 H C 0.879 176.141 175.328 -0.111 0.000 1.132 41 H CA 1.046 56.917 56.048 -0.294 0.000 1.129 41 H CB -0.877 28.618 29.762 -0.445 0.000 1.526 41 H HN 0.941 nan 8.280 nan 0.000 0.415 42 N N -0.778 117.939 118.700 0.028 0.000 2.800 42 N HA -0.207 4.530 4.740 -0.005 0.000 0.250 42 N C -0.842 174.695 175.510 0.045 0.000 1.078 42 N CA 1.215 54.282 53.050 0.029 0.000 0.804 42 N CB -0.154 38.348 38.487 0.025 0.000 1.135 42 N HN 0.535 nan 8.380 nan 0.000 0.565 43 K N 0.950 121.392 120.400 0.070 0.000 2.316 43 K HA 0.341 4.658 4.320 -0.005 0.000 0.251 43 K C -0.727 175.901 176.600 0.048 0.000 0.934 43 K CA -0.561 55.773 56.287 0.078 0.000 0.802 43 K CB 1.702 34.284 32.500 0.137 0.000 1.171 43 K HN 0.104 nan 8.250 nan 0.000 0.426 44 E N 2.704 122.920 120.200 0.027 0.000 2.289 44 E HA 0.179 4.526 4.350 -0.005 0.000 0.278 44 E C -0.419 176.175 176.600 -0.010 0.000 1.032 44 E CA -0.287 56.115 56.400 0.002 0.000 0.854 44 E CB 0.770 30.480 29.700 0.018 0.000 1.046 44 E HN 0.220 nan 8.360 nan 0.000 0.409 45 I N 4.798 125.340 120.570 -0.047 0.000 2.389 45 I HA 0.315 4.482 4.170 -0.005 0.000 0.288 45 I C -0.387 175.724 176.117 -0.010 0.000 0.999 45 I CA -0.712 60.542 61.300 -0.077 0.000 1.129 45 I CB 1.074 38.928 38.000 -0.242 0.000 1.288 45 I HN 0.375 nan 8.210 nan 0.000 0.444 46 I N 7.170 127.703 120.570 -0.061 0.000 2.389 46 I HA 0.466 4.632 4.170 -0.005 0.000 0.288 46 I C -0.034 176.041 176.117 -0.070 0.000 0.999 46 I CA -0.775 60.456 61.300 -0.115 0.000 1.129 46 I CB 1.842 39.670 38.000 -0.286 0.000 1.288 46 I HN 0.086 nan 8.210 nan 0.000 0.444 47 V N 5.013 124.900 119.914 -0.046 0.000 2.604 47 V HA 0.921 5.038 4.120 -0.005 0.000 0.305 47 V C 0.046 176.143 176.094 0.005 0.000 1.043 47 V CA -0.520 61.745 62.300 -0.058 0.000 0.888 47 V CB 1.855 33.551 31.823 -0.212 0.000 0.995 47 V HN 0.936 nan 8.190 nan 0.000 0.429 48 A N 3.281 126.084 122.820 -0.029 0.000 2.594 48 A HA 0.728 5.045 4.320 -0.005 0.000 0.295 48 A C -1.684 175.889 177.584 -0.019 0.000 1.071 48 A CA -0.599 51.370 52.037 -0.114 0.000 0.685 48 A CB 1.357 20.100 19.000 -0.428 0.000 1.285 48 A HN 0.887 nan 8.150 nan 0.000 0.405 49 Y N 2.071 122.277 120.300 -0.156 0.000 2.377 49 Y HA 0.345 4.892 4.550 -0.005 0.000 0.330 49 Y C 1.560 177.380 175.900 -0.133 0.000 1.108 49 Y CA -0.096 57.941 58.100 -0.105 0.000 1.308 49 Y CB 1.259 39.656 38.460 -0.105 0.000 1.216 49 Y HN 0.823 nan 8.280 nan 0.000 0.518 50 S N 3.746 119.248 115.700 -0.330 0.000 2.428 50 S HA 0.021 4.488 4.470 -0.005 0.000 0.230 50 S C 0.243 174.468 174.600 -0.624 0.000 1.014 50 S CA 0.720 58.689 58.200 -0.385 0.000 0.957 50 S CB -0.489 62.631 63.200 -0.133 0.000 0.784 50 S HN 0.785 nan 8.310 nan 0.000 0.499 51 K N -0.509 119.066 120.400 -1.375 0.000 1.154 51 K HA -0.141 4.176 4.320 -0.005 0.000 0.809 51 K C -0.914 175.420 176.600 -0.443 0.000 2.382 51 K CA 0.866 56.460 56.287 -1.156 0.000 1.525 51 K CB -1.000 30.872 32.500 -1.045 0.000 2.768 51 K HN 0.376 nan 8.250 nan 0.000 0.182 52 I N 1.212 121.674 120.570 -0.180 0.000 2.353 52 I HA 0.455 4.622 4.170 -0.005 0.000 0.293 52 I C 0.946 177.186 176.117 0.205 0.000 0.992 52 I CA 0.793 62.146 61.300 0.088 0.000 1.268 52 I CB 1.148 39.224 38.000 0.126 0.000 1.387 52 I HN 0.858 nan 8.210 nan 0.000 0.478 53 G N 5.138 114.016 108.800 0.130 0.000 2.712 53 G HA2 -0.185 3.772 3.960 -0.005 0.000 0.683 53 G HA3 -0.185 3.772 3.960 -0.005 0.000 0.683 53 G C 0.156 175.094 174.900 0.062 0.000 1.320 53 G CA -0.516 44.637 45.100 0.088 0.000 0.847 53 G HN 0.644 nan 8.290 nan 0.000 0.553 54 K N -0.613 119.793 120.400 0.010 0.000 2.057 54 K HA 0.048 4.365 4.320 -0.005 0.000 0.206 54 K C 2.683 179.273 176.600 -0.017 0.000 1.050 54 K CA 1.610 57.890 56.287 -0.012 0.000 0.935 54 K CB -0.242 32.220 32.500 -0.064 0.000 0.715 54 K HN 0.325 nan 8.250 nan 0.000 0.439 55 V N 0.775 120.659 119.914 -0.049 0.000 2.307 55 V HA -0.249 3.868 4.120 -0.005 0.000 0.245 55 V C 1.927 178.007 176.094 -0.023 0.000 1.045 55 V CA 1.758 64.017 62.300 -0.068 0.000 1.024 55 V CB -0.609 31.137 31.823 -0.129 0.000 0.651 55 V HN 0.347 nan 8.190 nan 0.000 0.449 56 H N 0.591 119.639 119.070 -0.037 0.000 2.290 56 H HA -0.172 4.380 4.556 -0.006 0.000 0.298 56 H C 2.540 177.826 175.328 -0.070 0.000 1.087 56 H CA 1.884 57.896 56.048 -0.060 0.000 1.291 56 H CB -0.011 29.697 29.762 -0.090 0.000 1.369 56 H HN 0.585 nan 8.280 nan 0.000 0.492 57 S N -0.540 115.207 115.700 0.079 0.000 2.406 57 S HA -0.133 4.334 4.470 -0.005 0.000 0.228 57 S C 2.092 176.690 174.600 -0.003 0.000 1.020 57 S CA 1.378 59.575 58.200 -0.005 0.000 0.965 57 S CB -0.405 62.812 63.200 0.027 0.000 0.798 57 S HN 0.293 nan 8.310 nan 0.000 0.488 58 T N 2.999 117.571 114.554 0.029 0.000 2.708 58 T HA 0.011 4.358 4.350 -0.005 0.000 0.266 58 T C 1.676 176.409 174.700 0.055 0.000 1.037 58 T CA 1.390 63.520 62.100 0.049 0.000 1.146 58 T CB -0.617 68.277 68.868 0.044 0.000 0.865 58 T HN 0.312 nan 8.240 nan 0.000 0.435 59 L N 1.242 122.497 121.223 0.054 0.000 2.012 59 L HA -0.095 4.242 4.340 -0.005 0.000 0.210 59 L C 2.452 179.378 176.870 0.093 0.000 1.073 59 L CA 1.944 56.825 54.840 0.069 0.000 0.748 59 L CB -1.356 40.751 42.059 0.079 0.000 0.891 59 L HN 0.182 nan 8.230 nan 0.000 0.431 60 T N -1.056 113.547 114.554 0.081 0.000 2.708 60 T HA -0.162 4.185 4.350 -0.005 0.000 0.266 60 T C 1.705 176.493 174.700 0.148 0.000 1.037 60 T CA 2.000 64.181 62.100 0.136 0.000 1.146 60 T CB -0.525 68.322 68.868 -0.034 0.000 0.865 60 T HN 0.463 nan 8.240 nan 0.000 0.435 61 T N 1.798 116.367 114.554 0.025 0.000 2.777 61 T HA -0.088 4.259 4.350 -0.005 0.000 0.266 61 T C 2.315 176.987 174.700 -0.047 0.000 1.040 61 T CA 1.550 63.639 62.100 -0.018 0.000 1.141 61 T CB -0.670 68.169 68.868 -0.048 0.000 0.868 61 T HN 0.397 nan 8.240 nan 0.000 0.444 62 T N 2.000 116.538 114.554 -0.028 0.000 2.746 62 T HA -0.084 4.263 4.350 -0.005 0.000 0.267 62 T C 2.439 177.043 174.700 -0.160 0.000 1.039 62 T CA 1.330 63.363 62.100 -0.113 0.000 1.142 62 T CB -0.429 68.457 68.868 0.029 0.000 0.866 62 T HN 0.294 nan 8.240 nan 0.000 0.444 63 S N 1.247 116.912 115.700 -0.057 0.000 2.359 63 S HA -0.099 4.368 4.470 -0.005 0.000 0.224 63 S C 2.037 176.508 174.600 -0.215 0.000 1.035 63 S CA 1.365 59.498 58.200 -0.112 0.000 1.018 63 S CB -0.441 62.774 63.200 0.024 0.000 0.876 63 S HN 0.445 nan 8.310 nan 0.000 0.448 64 M N 0.899 120.432 119.600 -0.111 0.000 2.080 64 M HA -0.115 4.362 4.480 -0.005 0.000 0.260 64 M C 1.846 178.122 176.300 -0.041 0.000 1.068 64 M CA 1.656 56.933 55.300 -0.039 0.000 1.109 64 M CB -0.296 32.350 32.600 0.077 0.000 1.342 64 M HN 0.267 nan 8.290 nan 0.000 0.405 65 I N 0.103 120.567 120.570 -0.177 0.000 2.202 65 I HA -0.316 3.851 4.170 -0.005 0.000 0.242 65 I C 2.207 178.147 176.117 -0.294 0.000 1.091 65 I CA 1.177 62.312 61.300 -0.274 0.000 1.368 65 I CB -0.365 37.314 38.000 -0.535 0.000 1.058 65 I HN 0.354 nan 8.210 nan 0.000 0.410 66 L N 0.264 121.279 121.223 -0.347 0.000 2.072 66 L HA -0.121 4.216 4.340 -0.005 0.000 0.205 66 L C 2.691 179.401 176.870 -0.267 0.000 1.079 66 L CA 1.250 55.926 54.840 -0.272 0.000 0.752 66 L CB -0.578 41.348 42.059 -0.222 0.000 0.906 66 L HN 0.220 nan 8.230 nan 0.000 0.436 67 A N -1.062 121.536 122.820 -0.370 0.000 2.021 67 A HA -0.003 4.314 4.320 -0.005 0.000 0.216 67 A C 1.639 178.753 177.584 -0.783 0.000 1.163 67 A CA 0.962 52.616 52.037 -0.639 0.000 0.676 67 A CB -0.206 18.230 19.000 -0.940 0.000 0.818 67 A HN 0.374 nan 8.150 nan 0.000 0.453 68 F N -1.566 118.253 119.950 -0.218 0.000 2.746 68 F HA 0.377 4.902 4.527 -0.003 0.000 0.313 68 F C 1.656 177.387 175.800 -0.114 0.000 1.095 68 F CA 0.249 58.154 58.000 -0.159 0.000 1.224 68 F CB 0.305 39.203 39.000 -0.169 0.000 1.060 68 F HN 0.273 nan 8.300 nan 0.000 0.584 69 G N 2.003 110.808 108.800 0.008 0.000 2.221 69 G HA2 -0.244 3.713 3.960 -0.005 0.000 0.265 69 G HA3 -0.244 3.713 3.960 -0.005 0.000 0.265 69 G C 0.200 175.108 174.900 0.014 0.000 1.041 69 G CA 0.093 45.186 45.100 -0.012 0.000 0.807 69 G HN 0.495 nan 8.290 nan 0.000 0.502 70 V N -2.866 117.061 119.914 0.021 0.000 2.901 70 V HA 0.389 4.506 4.120 -0.005 0.000 0.307 70 V C 1.065 177.166 176.094 0.011 0.000 1.084 70 V CA 1.091 63.402 62.300 0.018 0.000 1.184 70 V CB 1.070 32.898 31.823 0.009 0.000 0.941 70 V HN 0.439 nan 8.190 nan 0.000 0.493 71 Q N 2.011 121.826 119.800 0.025 0.000 2.317 71 Q HA 0.357 4.693 4.340 -0.005 0.000 0.220 71 Q C -0.150 175.873 176.000 0.039 0.000 0.873 71 Q CA 0.282 56.103 55.803 0.031 0.000 0.936 71 Q CB 0.725 29.482 28.738 0.033 0.000 1.105 71 Q HN 0.850 nan 8.270 nan 0.000 0.520 72 K N 0.035 120.460 120.400 0.041 0.000 2.527 72 K HA 0.568 4.885 4.320 -0.005 0.000 0.260 72 K C -1.579 175.052 176.600 0.051 0.000 0.937 72 K CA -0.613 55.705 56.287 0.052 0.000 0.826 72 K CB 3.107 35.643 32.500 0.061 0.000 1.359 72 K HN -0.252 nan 8.250 nan 0.000 0.434 73 V N 3.099 123.050 119.914 0.062 0.000 2.638 73 V HA 0.455 4.572 4.120 -0.005 0.000 0.306 73 V C -0.991 175.167 176.094 0.106 0.000 1.052 73 V CA -0.852 61.486 62.300 0.064 0.000 0.885 73 V CB 1.623 33.468 31.823 0.036 0.000 0.999 73 V HN 0.539 nan 8.190 nan 0.000 0.424 74 L N 5.120 126.419 121.223 0.126 0.000 2.322 74 L HA 0.608 4.945 4.340 -0.005 0.000 0.281 74 L C -0.882 176.139 176.870 0.253 0.000 1.014 74 L CA -0.277 54.670 54.840 0.179 0.000 0.815 74 L CB 1.786 43.948 42.059 0.172 0.000 1.247 74 L HN 0.588 nan 8.230 nan 0.000 0.421 75 F N 3.155 123.148 119.950 0.070 0.000 2.496 75 F HA 0.440 4.965 4.527 -0.004 0.000 0.341 75 F C 0.197 176.029 175.800 0.054 0.000 1.134 75 F CA -0.703 57.334 58.000 0.060 0.000 0.968 75 F CB 1.614 40.649 39.000 0.059 0.000 1.205 75 F HN 0.603 nan 8.300 nan 0.000 0.436 76 S N 4.259 120.080 115.700 0.203 0.000 2.651 76 S HA 1.028 5.494 4.470 -0.005 0.000 0.291 76 S C -0.184 174.319 174.600 -0.163 0.000 1.141 76 S CA -0.116 58.071 58.200 -0.022 0.000 1.027 76 S CB 2.103 65.328 63.200 0.041 0.000 1.043 76 S HN 1.082 nan 8.310 nan 0.000 0.530 77 G N -0.355 108.352 108.800 -0.155 0.000 2.325 77 G HA2 0.481 4.438 3.960 -0.005 0.000 0.295 77 G HA3 0.481 4.438 3.960 -0.005 0.000 0.295 77 G C -0.991 173.884 174.900 -0.042 0.000 1.274 77 G CA -0.136 44.895 45.100 -0.114 0.000 0.857 77 G HN 1.804 nan 8.290 nan 0.000 0.499 78 V N -2.558 117.365 119.914 0.016 0.000 2.919 78 V HA 1.031 5.148 4.120 -0.005 0.000 0.316 78 V C 0.236 176.356 176.094 0.043 0.000 1.077 78 V CA -0.177 62.175 62.300 0.086 0.000 0.977 78 V CB 1.151 33.086 31.823 0.186 0.000 1.039 78 V HN 2.512 nan 8.190 nan 0.000 0.441 79 A N 1.273 124.121 122.820 0.047 0.000 2.587 79 A HA 0.939 5.256 4.320 -0.005 0.000 0.293 79 A C -0.114 177.482 177.584 0.020 0.000 1.087 79 A CA -0.284 51.768 52.037 0.025 0.000 0.692 79 A CB 1.485 20.485 19.000 -0.000 0.000 1.291 79 A HN 1.942 nan 8.150 nan 0.000 0.407 80 G N 0.192 108.992 108.800 -0.001 0.000 2.356 80 G HA2 0.499 4.456 3.960 -0.005 0.000 0.298 80 G HA3 0.499 4.456 3.960 -0.005 0.000 0.298 80 G C 0.152 175.038 174.900 -0.024 0.000 1.145 80 G CA 0.330 45.419 45.100 -0.018 0.000 0.850 80 G HN 1.083 nan 8.290 nan 0.000 0.487 81 S N 0.893 116.584 115.700 -0.014 0.000 2.565 81 S HA 0.249 4.715 4.470 -0.005 0.000 0.276 81 S C 1.062 175.651 174.600 -0.018 0.000 1.326 81 S CA -0.606 57.588 58.200 -0.011 0.000 1.045 81 S CB 0.545 63.743 63.200 -0.003 0.000 0.918 81 S HN 0.426 nan 8.310 nan 0.000 0.505 82 L N 4.214 125.428 121.223 -0.015 0.000 2.766 82 L HA 0.326 4.663 4.340 -0.005 0.000 0.242 82 L C -0.443 176.421 176.870 -0.010 0.000 1.136 82 L CA -0.303 54.527 54.840 -0.018 0.000 0.933 82 L CB 0.799 42.845 42.059 -0.020 0.000 1.241 82 L HN 0.578 nan 8.230 nan 0.000 0.522 83 V N -4.623 115.288 119.914 -0.005 0.000 2.789 83 V HA 0.375 4.492 4.120 -0.005 0.000 0.311 83 V C 0.786 176.880 176.094 0.000 0.000 1.073 83 V CA -0.986 61.313 62.300 -0.002 0.000 0.921 83 V CB 2.236 34.059 31.823 0.000 0.000 1.009 83 V HN 0.053 nan 8.190 nan 0.000 0.426 84 K N 1.527 121.928 120.400 0.001 0.000 2.103 84 K HA -0.182 4.135 4.320 -0.005 0.000 0.207 84 K C 1.552 178.155 176.600 0.004 0.000 1.048 84 K CA 2.326 58.615 56.287 0.003 0.000 0.930 84 K CB 0.019 32.520 32.500 0.003 0.000 0.716 84 K HN 1.036 nan 8.250 nan 0.000 0.444 85 D N 0.316 120.718 120.400 0.005 0.000 2.317 85 D HA -0.143 4.494 4.640 -0.005 0.000 0.211 85 D C 0.657 176.962 176.300 0.008 0.000 0.966 85 D CA 0.157 54.161 54.000 0.007 0.000 0.876 85 D CB -0.239 40.565 40.800 0.006 0.000 0.927 85 D HN 0.049 nan 8.370 nan 0.000 0.519 86 L N 1.633 122.860 121.223 0.007 0.000 2.312 86 L HA 0.238 4.575 4.340 -0.005 0.000 0.287 86 L C -0.296 176.581 176.870 0.010 0.000 1.091 86 L CA -0.262 54.584 54.840 0.009 0.000 0.846 86 L CB 0.373 42.436 42.059 0.007 0.000 1.219 86 L HN -0.238 nan 8.230 nan 0.000 0.439 87 K N 4.882 125.291 120.400 0.015 0.000 2.185 87 K HA 0.466 4.782 4.320 -0.005 0.000 0.240 87 K C -0.197 176.418 176.600 0.025 0.000 0.983 87 K CA -1.039 55.258 56.287 0.017 0.000 0.873 87 K CB 1.698 34.210 32.500 0.019 0.000 1.118 87 K HN 0.485 nan 8.250 nan 0.000 0.441 88 I N 2.693 123.274 120.570 0.018 0.000 2.845 88 I HA -0.241 3.925 4.170 -0.005 0.000 0.296 88 I C 0.779 176.955 176.117 0.098 0.000 1.216 88 I CA 0.762 62.078 61.300 0.026 0.000 1.438 88 I CB -0.141 37.846 38.000 -0.022 0.000 1.342 88 I HN 0.682 nan 8.210 nan 0.000 0.577 89 N N 2.135 120.954 118.700 0.199 0.000 2.980 89 N HA -0.158 4.579 4.740 -0.005 0.000 0.219 89 N C -0.143 175.430 175.510 0.106 0.000 0.883 89 N CA 0.857 54.038 53.050 0.218 0.000 1.018 89 N CB -1.036 37.556 38.487 0.174 0.000 1.041 89 N HN 0.626 nan 8.380 nan 0.000 0.592 90 D N 0.932 121.376 120.400 0.074 0.000 2.400 90 D HA 0.251 4.888 4.640 -0.005 0.000 0.238 90 D C 0.413 176.724 176.300 0.018 0.000 1.157 90 D CA -0.020 54.002 54.000 0.036 0.000 0.889 90 D CB 0.648 41.464 40.800 0.026 0.000 1.199 90 D HN 0.133 nan 8.370 nan 0.000 0.436 91 L N 2.433 123.644 121.223 -0.020 0.000 2.307 91 L HA 0.488 4.825 4.340 -0.005 0.000 0.284 91 L C -1.459 175.377 176.870 -0.056 0.000 1.023 91 L CA -0.703 54.093 54.840 -0.073 0.000 0.810 91 L CB 1.278 43.243 42.059 -0.156 0.000 1.231 91 L HN 0.238 nan 8.230 nan 0.000 0.423 92 L N 5.754 126.943 121.223 -0.057 0.000 2.362 92 L HA 0.669 5.005 4.340 -0.005 0.000 0.275 92 L C -1.261 175.587 176.870 -0.037 0.000 0.998 92 L CA -0.402 54.419 54.840 -0.032 0.000 0.820 92 L CB 1.995 44.045 42.059 -0.015 0.000 1.270 92 L HN 0.460 nan 8.230 nan 0.000 0.415 93 V N 5.382 125.288 119.914 -0.014 0.000 2.472 93 V HA 0.831 4.948 4.120 -0.005 0.000 0.290 93 V C 0.218 176.324 176.094 0.019 0.000 1.037 93 V CA -0.194 62.109 62.300 0.005 0.000 0.908 93 V CB 1.559 33.400 31.823 0.029 0.000 0.985 93 V HN 1.047 nan 8.190 nan 0.000 0.454 94 A N 4.187 127.024 122.820 0.029 0.000 2.409 94 A HA 0.487 4.804 4.320 -0.005 0.000 0.267 94 A C 1.177 178.792 177.584 0.051 0.000 1.127 94 A CA 0.326 52.389 52.037 0.043 0.000 0.795 94 A CB 0.536 19.569 19.000 0.055 0.000 1.061 94 A HN 1.215 nan 8.150 nan 0.000 0.502 95 T N 0.732 115.312 114.554 0.044 0.000 2.894 95 T HA 0.140 4.487 4.350 -0.005 0.000 0.258 95 T C 0.706 175.436 174.700 0.050 0.000 1.043 95 T CA 0.990 63.112 62.100 0.037 0.000 1.141 95 T CB -0.094 68.782 68.868 0.013 0.000 0.873 95 T HN 0.701 nan 8.240 nan 0.000 0.449 96 Q N -0.354 119.488 119.800 0.070 0.000 2.456 96 Q HA 0.725 5.062 4.340 -0.005 0.000 0.284 96 Q C -1.957 174.149 176.000 0.177 0.000 1.061 96 Q CA -0.943 54.937 55.803 0.128 0.000 0.799 96 Q CB 2.531 31.337 28.738 0.115 0.000 1.445 96 Q HN 0.168 nan 8.270 nan 0.000 0.411 97 L N 0.145 121.492 121.223 0.207 0.000 2.309 97 L HA 0.846 5.183 4.340 -0.005 0.000 0.261 97 L C -1.125 175.802 176.870 0.094 0.000 1.021 97 L CA -0.859 54.071 54.840 0.150 0.000 0.823 97 L CB 2.154 44.280 42.059 0.112 0.000 1.366 97 L HN 0.409 nan 8.230 nan 0.000 0.423 98 V N 0.361 120.232 119.914 -0.071 0.000 2.971 98 V HA 0.450 4.567 4.120 -0.005 0.000 0.309 98 V C -1.297 174.607 176.094 -0.317 0.000 1.130 98 V CA -0.425 61.669 62.300 -0.343 0.000 0.964 98 V CB 2.442 33.784 31.823 -0.801 0.000 1.029 98 V HN 0.801 nan 8.190 nan 0.000 0.427 99 Q N 3.595 123.186 119.800 -0.348 0.000 2.406 99 Q HA 0.228 4.565 4.340 -0.005 0.000 0.242 99 Q C 0.488 176.279 176.000 -0.348 0.000 1.036 99 Q CA -0.121 55.496 55.803 -0.311 0.000 0.904 99 Q CB 0.533 29.109 28.738 -0.270 0.000 1.244 99 Q HN 0.996 nan 8.270 nan 0.000 0.478 100 H N 0.782 119.700 119.070 -0.254 0.000 2.546 100 H HA -0.070 4.483 4.556 -0.005 0.000 0.277 100 H C 0.559 175.980 175.328 0.154 0.000 1.004 100 H CA 1.246 57.219 56.048 -0.126 0.000 1.231 100 H CB 0.226 30.017 29.762 0.048 0.000 1.382 100 H HN 0.515 nan 8.280 nan 0.000 0.580 101 D N 0.460 120.784 120.400 -0.127 0.000 2.363 101 D HA 0.043 4.680 4.640 -0.005 0.000 0.214 101 D C 0.001 176.303 176.300 0.005 0.000 1.093 101 D CA -0.313 53.683 54.000 -0.005 0.000 0.837 101 D CB -0.432 40.289 40.800 -0.133 0.000 0.948 101 D HN 0.241 nan 8.370 nan 0.000 0.507 102 V N 1.389 121.302 119.914 -0.002 0.000 2.508 102 V HA 0.239 4.356 4.120 -0.005 0.000 0.281 102 V C -0.271 175.882 176.094 0.099 0.000 1.041 102 V CA -0.040 62.261 62.300 0.003 0.000 1.016 102 V CB 1.109 32.895 31.823 -0.062 0.000 0.984 102 V HN 0.128 nan 8.190 nan 0.000 0.478 103 D N 5.144 125.596 120.400 0.087 0.000 2.336 103 D HA 0.311 4.948 4.640 -0.005 0.000 0.248 103 D C -0.613 175.768 176.300 0.136 0.000 1.326 103 D CA -0.419 53.655 54.000 0.122 0.000 0.973 103 D CB 1.481 42.331 40.800 0.083 0.000 1.255 103 D HN 0.243 nan 8.370 nan 0.000 0.558 104 L N 3.016 124.366 121.223 0.212 0.000 3.094 104 L HA 0.182 4.519 4.340 -0.005 0.000 0.254 104 L C 1.996 179.051 176.870 0.309 0.000 1.298 104 L CA -0.008 55.025 54.840 0.322 0.000 1.050 104 L CB 0.167 42.501 42.059 0.457 0.000 1.420 104 L HN 0.388 nan 8.230 nan 0.000 0.548 105 S N -1.027 114.773 115.700 0.167 0.000 2.442 105 S HA -0.150 4.317 4.470 -0.005 0.000 0.236 105 S C 2.148 176.743 174.600 -0.007 0.000 1.007 105 S CA 0.812 59.069 58.200 0.096 0.000 0.965 105 S CB -0.153 63.083 63.200 0.060 0.000 0.773 105 S HN 0.390 nan 8.310 nan 0.000 0.504 106 A N 0.854 123.614 122.820 -0.101 0.000 2.024 106 A HA 0.122 4.439 4.320 -0.005 0.000 0.220 106 A C 1.383 178.674 177.584 -0.487 0.000 1.164 106 A CA 1.032 52.862 52.037 -0.345 0.000 0.643 106 A CB -0.775 17.902 19.000 -0.539 0.000 0.806 106 A HN 0.614 nan 8.150 nan 0.000 0.451 107 F N -1.004 118.944 119.950 -0.004 0.000 2.647 107 F HA 0.249 4.773 4.527 -0.005 0.000 0.300 107 F C 0.559 176.206 175.800 -0.256 0.000 1.106 107 F CA -0.199 57.739 58.000 -0.104 0.000 1.313 107 F CB 0.163 39.124 39.000 -0.066 0.000 1.007 107 F HN 0.176 nan 8.300 nan 0.000 0.536 108 D N 0.340 120.723 120.400 -0.029 0.000 2.981 108 D HA -0.220 4.417 4.640 -0.005 0.000 0.223 108 D C -0.118 176.153 176.300 -0.049 0.000 1.151 108 D CA 0.511 54.485 54.000 -0.043 0.000 0.827 108 D CB -1.274 39.493 40.800 -0.055 0.000 1.101 108 D HN 0.269 nan 8.370 nan 0.000 0.426 109 H N -0.574 118.608 119.070 0.187 0.000 2.511 109 H HA 0.399 4.952 4.556 -0.005 0.000 0.346 109 H C -1.774 173.651 175.328 0.162 0.000 1.128 109 H CA -1.241 54.929 56.048 0.204 0.000 1.342 109 H CB 0.332 30.321 29.762 0.378 0.000 1.470 109 H HN 0.069 nan 8.280 nan 0.000 0.546 110 P HA -0.009 nan 4.420 nan 0.000 0.267 110 P C 0.226 177.689 177.300 0.273 0.000 1.200 110 P CA -0.110 63.101 63.100 0.184 0.000 0.772 110 P CB 0.596 32.358 31.700 0.103 0.000 0.855 111 L N 1.711 123.077 121.223 0.239 0.000 2.514 111 L HA 0.156 4.493 4.340 -0.005 0.000 0.280 111 L C 1.830 178.966 176.870 0.444 0.000 1.223 111 L CA 1.052 56.087 54.840 0.324 0.000 0.864 111 L CB -0.706 41.559 42.059 0.345 0.000 1.118 111 L HN 0.834 nan 8.230 nan 0.000 0.494 112 G N 2.393 111.421 108.800 0.379 0.000 2.225 112 G HA2 -0.332 3.625 3.960 -0.005 0.000 0.254 112 G HA3 -0.332 3.625 3.960 -0.005 0.000 0.254 112 G C -0.142 174.825 174.900 0.112 0.000 0.988 112 G CA -0.073 45.140 45.100 0.188 0.000 0.625 112 G HN 0.470 nan 8.290 nan 0.000 0.527 113 F N 1.860 121.834 119.950 0.040 0.000 2.404 113 F HA 0.770 5.294 4.527 -0.005 0.000 0.339 113 F C 0.105 175.849 175.800 -0.093 0.000 1.105 113 F CA -1.446 56.541 58.000 -0.021 0.000 1.087 113 F CB 0.756 39.764 39.000 0.015 0.000 1.143 113 F HN 0.051 nan 8.300 nan 0.000 0.491 114 I N 7.277 127.228 120.570 -1.031 0.000 2.465 114 I HA 0.336 4.503 4.170 -0.005 0.000 0.291 114 I C -2.317 172.970 176.117 -1.384 0.000 1.014 114 I CA -2.425 58.318 61.300 -0.928 0.000 1.093 114 I CB 1.989 39.699 38.000 -0.483 0.000 1.267 114 I HN 0.439 nan 8.210 nan 0.000 0.431 115 P HA -0.016 nan 4.420 nan 0.000 0.264 115 P C -0.254 176.854 177.300 -0.320 0.000 1.179 115 P CA 0.475 63.279 63.100 -0.494 0.000 0.763 115 P CB 0.260 31.830 31.700 -0.217 0.000 0.806 116 E N -1.830 118.288 120.200 -0.138 0.000 3.286 116 E HA -0.197 4.150 4.350 -0.005 0.000 0.292 116 E C 0.274 176.828 176.600 -0.076 0.000 0.928 116 E CA 0.795 57.155 56.400 -0.066 0.000 0.982 116 E CB -1.560 28.104 29.700 -0.060 0.000 1.500 116 E HN 0.461 nan 8.360 nan 0.000 0.441 117 S N -1.449 114.154 115.700 -0.163 0.000 3.331 117 S HA 0.910 5.377 4.470 -0.005 0.000 0.316 117 S C -1.571 173.049 174.600 0.032 0.000 1.104 117 S CA 0.033 58.193 58.200 -0.067 0.000 0.977 117 S CB 2.002 65.153 63.200 -0.082 0.000 1.370 117 S HN 0.554 nan 8.310 nan 0.000 0.731 118 A N 0.127 123.003 122.820 0.094 0.000 2.606 118 A HA 0.665 4.982 4.320 -0.005 0.000 0.293 118 A C 0.408 178.110 177.584 0.197 0.000 1.082 118 A CA -0.633 51.564 52.037 0.265 0.000 0.685 118 A CB 0.193 19.331 19.000 0.231 0.000 1.284 118 A HN 0.684 nan 8.150 nan 0.000 0.408 119 I N -0.160 120.560 120.570 0.249 0.000 2.142 119 I HA -0.117 4.050 4.170 -0.005 0.000 0.240 119 I C 0.170 176.125 176.117 -0.270 0.000 1.078 119 I CA 1.452 62.732 61.300 -0.033 0.000 1.343 119 I CB -0.200 37.749 38.000 -0.085 0.000 1.046 119 I HN 0.542 nan 8.210 nan 0.000 0.405 120 F N 0.637 120.660 119.950 0.122 0.000 2.399 120 F HA 0.463 4.987 4.527 -0.005 0.000 0.334 120 F C 0.082 175.937 175.800 0.091 0.000 1.097 120 F CA -0.589 57.461 58.000 0.083 0.000 1.076 120 F CB 0.867 39.915 39.000 0.080 0.000 1.162 120 F HN -0.232 nan 8.300 nan 0.000 0.495 121 I N 3.107 123.835 120.570 0.264 0.000 2.377 121 I HA 0.264 4.431 4.170 -0.005 0.000 0.293 121 I C -0.150 176.067 176.117 0.166 0.000 0.987 121 I CA -0.783 60.633 61.300 0.194 0.000 1.185 121 I CB 1.093 39.211 38.000 0.197 0.000 1.341 121 I HN 0.455 nan 8.210 nan 0.000 0.455 122 E N 4.135 124.404 120.200 0.114 0.000 2.318 122 E HA 0.448 4.795 4.350 -0.005 0.000 0.265 122 E C -0.073 176.574 176.600 0.079 0.000 1.069 122 E CA -0.260 56.192 56.400 0.087 0.000 0.893 122 E CB 1.531 31.267 29.700 0.060 0.000 1.076 122 E HN 0.693 nan 8.360 nan 0.000 0.414 123 T N -2.815 111.783 114.554 0.073 0.000 2.883 123 T HA 0.373 4.719 4.350 -0.005 0.000 0.284 123 T C 0.109 174.846 174.700 0.062 0.000 1.041 123 T CA -0.934 61.211 62.100 0.075 0.000 1.007 123 T CB 1.358 70.276 68.868 0.084 0.000 1.220 123 T HN 0.190 nan 8.240 nan 0.000 0.552 124 S N -0.285 115.455 115.700 0.066 0.000 2.430 124 S HA 0.396 4.863 4.470 -0.005 0.000 0.282 124 S C 1.652 176.284 174.600 0.053 0.000 1.186 124 S CA -0.160 58.075 58.200 0.058 0.000 1.060 124 S CB -0.352 62.886 63.200 0.064 0.000 0.966 124 S HN 0.970 nan 8.310 nan 0.000 0.501 125 G N 3.763 112.589 108.800 0.043 0.000 2.440 125 G HA2 -0.206 3.751 3.960 -0.005 0.000 0.218 125 G HA3 -0.206 3.751 3.960 -0.005 0.000 0.218 125 G C 1.699 176.623 174.900 0.041 0.000 1.154 125 G CA 1.000 46.123 45.100 0.038 0.000 0.767 125 G HN 0.735 nan 8.290 nan 0.000 0.552 126 S N -0.060 115.664 115.700 0.041 0.000 2.356 126 S HA 0.001 4.468 4.470 -0.005 0.000 0.223 126 S C 2.455 177.086 174.600 0.051 0.000 1.032 126 S CA 1.130 59.355 58.200 0.041 0.000 1.005 126 S CB -0.282 62.941 63.200 0.039 0.000 0.867 126 S HN 0.326 nan 8.310 nan 0.000 0.449 127 L N 1.480 122.740 121.223 0.062 0.000 2.093 127 L HA -0.078 4.259 4.340 -0.005 0.000 0.208 127 L C 2.375 179.297 176.870 0.087 0.000 1.085 127 L CA 1.048 55.935 54.840 0.077 0.000 0.755 127 L CB -0.763 41.349 42.059 0.088 0.000 0.904 127 L HN 0.298 nan 8.230 nan 0.000 0.435 128 N N 0.555 119.302 118.700 0.078 0.000 2.149 128 N HA -0.167 4.570 4.740 -0.005 0.000 0.188 128 N C 1.853 177.408 175.510 0.075 0.000 1.019 128 N CA 1.581 54.679 53.050 0.079 0.000 0.857 128 N CB -0.324 38.200 38.487 0.063 0.000 0.997 128 N HN 0.323 nan 8.380 nan 0.000 0.426 129 A N 0.644 123.499 122.820 0.058 0.000 1.930 129 A HA -0.034 4.283 4.320 -0.005 0.000 0.217 129 A C 2.176 179.789 177.584 0.049 0.000 1.175 129 A CA 0.750 52.816 52.037 0.047 0.000 0.627 129 A CB -0.553 18.468 19.000 0.035 0.000 0.815 129 A HN 0.231 nan 8.150 nan 0.000 0.443 130 L N -0.068 121.187 121.223 0.054 0.000 2.017 130 L HA -0.030 4.307 4.340 -0.005 0.000 0.208 130 L C 2.611 179.514 176.870 0.055 0.000 1.073 130 L CA 2.231 57.096 54.840 0.042 0.000 0.745 130 L CB -0.938 41.147 42.059 0.044 0.000 0.894 130 L HN 0.318 nan 8.230 nan 0.000 0.432 131 A N -0.506 122.389 122.820 0.126 0.000 1.940 131 A HA -0.274 4.043 4.320 -0.005 0.000 0.219 131 A C 2.359 180.089 177.584 0.243 0.000 1.176 131 A CA 2.050 54.246 52.037 0.265 0.000 0.631 131 A CB -0.633 18.559 19.000 0.320 0.000 0.814 131 A HN 0.465 nan 8.150 nan 0.000 0.446 132 K N 0.372 120.854 120.400 0.138 0.000 2.057 132 K HA -0.112 4.205 4.320 -0.005 0.000 0.206 132 K C 2.002 178.638 176.600 0.060 0.000 1.050 132 K CA 1.981 58.327 56.287 0.098 0.000 0.935 132 K CB -0.287 32.249 32.500 0.060 0.000 0.715 132 K HN 0.457 nan 8.250 nan 0.000 0.439 133 K N 0.159 120.578 120.400 0.033 0.000 2.009 133 K HA -0.129 4.188 4.320 -0.005 0.000 0.210 133 K C 1.860 178.443 176.600 -0.028 0.000 1.049 133 K CA 1.650 57.936 56.287 -0.002 0.000 0.929 133 K CB -0.140 32.355 32.500 -0.008 0.000 0.714 133 K HN 0.072 nan 8.250 nan 0.000 0.440 134 I N 1.424 121.953 120.570 -0.067 0.000 2.179 134 I HA -0.221 3.946 4.170 -0.005 0.000 0.242 134 I C 2.570 178.646 176.117 -0.068 0.000 1.088 134 I CA 1.570 62.759 61.300 -0.184 0.000 1.357 134 I CB -1.647 36.027 38.000 -0.544 0.000 1.051 134 I HN 0.271 nan 8.210 nan 0.000 0.409 135 A N 1.003 123.895 122.820 0.120 0.000 1.933 135 A HA -0.213 4.104 4.320 -0.005 0.000 0.218 135 A C 2.126 179.750 177.584 0.067 0.000 1.175 135 A CA 1.807 53.978 52.037 0.223 0.000 0.628 135 A CB -0.675 18.484 19.000 0.265 0.000 0.814 135 A HN 0.406 nan 8.150 nan 0.000 0.444 136 N N 0.087 118.790 118.700 0.005 0.000 2.058 136 N HA -0.150 4.587 4.740 -0.005 0.000 0.191 136 N C 1.672 177.098 175.510 -0.141 0.000 1.037 136 N CA 1.740 54.737 53.050 -0.089 0.000 0.848 136 N CB -0.527 37.917 38.487 -0.071 0.000 1.021 136 N HN 0.673 nan 8.380 nan 0.000 0.422 137 E N 0.783 120.946 120.200 -0.062 0.000 2.049 137 E HA -0.182 4.165 4.350 -0.005 0.000 0.198 137 E C 1.526 178.158 176.600 0.053 0.000 1.007 137 E CA 1.027 57.415 56.400 -0.019 0.000 0.809 137 E CB -0.187 29.502 29.700 -0.020 0.000 0.749 137 E HN 0.452 nan 8.360 nan 0.000 0.450 138 Q N -0.093 119.738 119.800 0.052 0.000 2.515 138 Q HA -0.067 4.270 4.340 -0.005 0.000 0.214 138 Q C -0.424 175.691 176.000 0.192 0.000 0.971 138 Q CA 0.187 56.056 55.803 0.110 0.000 0.952 138 Q CB 0.023 28.818 28.738 0.095 0.000 0.999 138 Q HN 0.399 nan 8.270 nan 0.000 0.524 139 H N -0.681 118.415 119.070 0.042 0.000 2.713 139 H HA -0.180 4.373 4.556 -0.005 0.000 0.311 139 H C -0.508 174.851 175.328 0.051 0.000 1.175 139 H CA 0.623 56.696 56.048 0.041 0.000 1.143 139 H CB -1.761 28.018 29.762 0.028 0.000 1.434 139 H HN 0.299 nan 8.280 nan 0.000 0.418 140 I N 0.372 121.013 120.570 0.117 0.000 2.392 140 I HA 0.402 4.569 4.170 -0.005 0.000 0.295 140 I C 0.932 177.092 176.117 0.071 0.000 0.985 140 I CA -0.531 60.833 61.300 0.107 0.000 1.221 140 I CB 1.723 39.811 38.000 0.146 0.000 1.366 140 I HN 0.210 nan 8.210 nan 0.000 0.467 141 A N 6.867 129.719 122.820 0.054 0.000 2.404 141 A HA 0.431 4.748 4.320 -0.005 0.000 0.273 141 A C -0.643 176.959 177.584 0.029 0.000 1.144 141 A CA -0.195 51.864 52.037 0.036 0.000 0.806 141 A CB 0.184 19.203 19.000 0.032 0.000 1.080 141 A HN 0.561 nan 8.150 nan 0.000 0.509 142 L N 3.587 124.828 121.223 0.031 0.000 2.276 142 L HA 0.423 4.760 4.340 -0.005 0.000 0.286 142 L C -0.032 176.847 176.870 0.015 0.000 1.024 142 L CA -0.009 54.844 54.840 0.022 0.000 0.826 142 L CB 0.820 42.909 42.059 0.051 0.000 1.211 142 L HN 0.688 nan 8.230 nan 0.000 0.422 143 K N 3.905 124.308 120.400 0.005 0.000 2.087 143 K HA 0.507 4.824 4.320 -0.005 0.000 0.255 143 K C -0.660 175.944 176.600 0.007 0.000 0.988 143 K CA -0.609 55.682 56.287 0.007 0.000 0.915 143 K CB 1.441 33.945 32.500 0.006 0.000 1.043 143 K HN 0.717 nan 8.250 nan 0.000 0.457 144 E N -0.191 120.015 120.200 0.009 0.000 2.343 144 E HA 0.730 5.077 4.350 -0.005 0.000 0.270 144 E C -0.508 176.099 176.600 0.011 0.000 0.895 144 E CA -1.210 55.197 56.400 0.012 0.000 0.767 144 E CB 2.151 31.860 29.700 0.015 0.000 1.248 144 E HN 0.677 nan 8.360 nan 0.000 0.440 145 G N 0.264 109.073 108.800 0.015 0.000 2.320 145 G HA2 0.294 4.250 3.960 -0.005 0.000 0.296 145 G HA3 0.294 4.250 3.960 -0.005 0.000 0.296 145 G C -1.381 173.538 174.900 0.032 0.000 1.306 145 G CA -0.644 44.466 45.100 0.017 0.000 0.836 145 G HN 0.423 nan 8.290 nan 0.000 0.517 146 V N 0.997 120.938 119.914 0.046 0.000 2.555 146 V HA 0.380 4.497 4.120 -0.005 0.000 0.286 146 V C 0.430 176.575 176.094 0.084 0.000 1.044 146 V CA -0.049 62.305 62.300 0.090 0.000 1.026 146 V CB 0.943 32.852 31.823 0.143 0.000 0.981 146 V HN 0.482 nan 8.190 nan 0.000 0.480 147 I N 4.244 124.864 120.570 0.084 0.000 2.354 147 I HA 0.604 4.771 4.170 -0.005 0.000 0.292 147 I C 0.392 176.549 176.117 0.066 0.000 0.989 147 I CA -0.415 60.922 61.300 0.062 0.000 1.188 147 I CB 1.678 39.702 38.000 0.041 0.000 1.342 147 I HN 0.663 nan 8.210 nan 0.000 0.457 148 A N 4.981 127.841 122.820 0.066 0.000 2.305 148 A HA 0.767 5.084 4.320 -0.005 0.000 0.322 148 A C -0.362 177.328 177.584 0.178 0.000 1.187 148 A CA -0.326 51.764 52.037 0.089 0.000 0.825 148 A CB 0.829 19.890 19.000 0.102 0.000 1.164 148 A HN 0.669 nan 8.150 nan 0.000 0.498 149 S N 0.142 115.915 115.700 0.122 0.000 2.526 149 S HA 0.910 5.377 4.470 -0.005 0.000 0.293 149 S C 0.022 174.471 174.600 -0.251 0.000 1.092 149 S CA -0.126 58.100 58.200 0.044 0.000 0.980 149 S CB 2.026 65.230 63.200 0.008 0.000 1.048 149 S HN 1.563 nan 8.310 nan 0.000 0.483 150 G N 0.240 108.875 108.800 -0.276 0.000 2.623 150 G HA2 0.484 4.441 3.960 -0.005 0.000 0.290 150 G HA3 0.484 4.441 3.960 -0.005 0.000 0.290 150 G C -1.490 173.326 174.900 -0.139 0.000 1.437 150 G CA -0.648 44.142 45.100 -0.516 0.000 0.798 150 G HN 0.489 nan 8.290 nan 0.000 0.488 151 D N 0.110 120.447 120.400 -0.105 0.000 2.413 151 D HA 0.245 4.882 4.640 -0.005 0.000 0.237 151 D C 0.205 176.537 176.300 0.053 0.000 1.171 151 D CA 0.513 54.508 54.000 -0.008 0.000 0.839 151 D CB 0.649 41.433 40.800 -0.027 0.000 0.950 151 D HN 0.247 nan 8.370 nan 0.000 0.499 152 Q N -0.405 119.454 119.800 0.097 0.000 2.375 152 Q HA 0.390 4.727 4.340 -0.005 0.000 0.271 152 Q C -0.811 175.318 176.000 0.215 0.000 1.074 152 Q CA -0.764 55.133 55.803 0.157 0.000 0.808 152 Q CB 1.838 30.663 28.738 0.146 0.000 1.327 152 Q HN 0.032 nan 8.270 nan 0.000 0.441 153 F N 2.108 122.129 119.950 0.117 0.000 2.471 153 F HA 0.366 4.889 4.527 -0.005 0.000 0.365 153 F C -0.621 175.287 175.800 0.181 0.000 1.095 153 F CA -0.514 57.564 58.000 0.130 0.000 1.174 153 F CB 0.488 39.547 39.000 0.097 0.000 1.105 153 F HN 0.298 nan 8.300 nan 0.000 0.535 154 V N 7.898 127.531 119.914 -0.469 0.000 2.461 154 V HA 0.140 4.257 4.120 -0.005 0.000 0.275 154 V C 0.140 176.007 176.094 -0.378 0.000 1.047 154 V CA 0.170 62.270 62.300 -0.333 0.000 0.955 154 V CB 0.812 32.466 31.823 -0.281 0.000 0.988 154 V HN 0.975 nan 8.190 nan 0.000 0.471 155 H N 1.073 120.046 119.070 -0.161 0.000 3.734 155 H HA 0.254 4.807 4.556 -0.005 0.000 0.253 155 H C 1.023 176.341 175.328 -0.016 0.000 1.072 155 H CA 0.390 56.402 56.048 -0.060 0.000 1.147 155 H CB -0.055 29.775 29.762 0.114 0.000 1.495 155 H HN 0.583 nan 8.280 nan 0.000 0.588 156 S N 0.626 116.097 115.700 -0.382 0.000 2.576 156 S HA 0.085 4.552 4.470 -0.005 0.000 0.276 156 S C 1.298 175.846 174.600 -0.087 0.000 1.339 156 S CA -0.438 57.651 58.200 -0.186 0.000 1.039 156 S CB 2.104 65.161 63.200 -0.238 0.000 0.902 156 S HN 0.364 nan 8.310 nan 0.000 0.516 157 K N 1.465 121.845 120.400 -0.033 0.000 2.057 157 K HA -0.132 4.185 4.320 -0.005 0.000 0.207 157 K C 2.083 178.672 176.600 -0.018 0.000 1.049 157 K CA 2.030 58.306 56.287 -0.017 0.000 0.931 157 K CB -0.508 31.992 32.500 -0.001 0.000 0.714 157 K HN 0.866 nan 8.250 nan 0.000 0.440 158 E N -0.264 119.921 120.200 -0.025 0.000 2.058 158 E HA -0.276 4.071 4.350 -0.005 0.000 0.194 158 E C 2.057 178.661 176.600 0.007 0.000 0.997 158 E CA 1.275 57.667 56.400 -0.012 0.000 0.801 158 E CB -0.104 29.578 29.700 -0.031 0.000 0.746 158 E HN 0.117 nan 8.360 nan 0.000 0.450 159 R N 0.961 121.440 120.500 -0.035 0.000 2.092 159 R HA -0.061 4.276 4.340 -0.005 0.000 0.231 159 R C 2.064 178.388 176.300 0.040 0.000 1.119 159 R CA 1.705 57.802 56.100 -0.005 0.000 0.970 159 R CB -0.063 30.180 30.300 -0.095 0.000 0.864 159 R HN 0.071 nan 8.270 nan 0.000 0.440 160 K N 0.130 120.515 120.400 -0.026 0.000 2.057 160 K HA -0.147 4.170 4.320 -0.005 0.000 0.207 160 K C 1.996 178.595 176.600 -0.002 0.000 1.049 160 K CA 1.920 58.187 56.287 -0.033 0.000 0.931 160 K CB -0.086 32.387 32.500 -0.045 0.000 0.714 160 K HN 0.338 nan 8.250 nan 0.000 0.440 161 E N 0.061 120.272 120.200 0.019 0.000 2.150 161 E HA -0.183 4.164 4.350 -0.005 0.000 0.193 161 E C 1.792 178.413 176.600 0.034 0.000 0.985 161 E CA 0.871 57.282 56.400 0.019 0.000 0.814 161 E CB -0.145 29.568 29.700 0.021 0.000 0.752 161 E HN 0.255 nan 8.360 nan 0.000 0.466 162 F N 1.588 121.502 119.950 -0.061 0.000 2.134 162 F HA -0.174 4.350 4.527 -0.005 0.000 0.299 162 F C 1.813 177.577 175.800 -0.061 0.000 1.097 162 F CA 1.260 59.218 58.000 -0.070 0.000 1.264 162 F CB -0.148 38.815 39.000 -0.062 0.000 1.001 162 F HN -0.097 nan 8.300 nan 0.000 0.479 163 L N -0.488 120.647 121.223 -0.147 0.000 2.083 163 L HA -0.219 4.118 4.340 -0.005 0.000 0.209 163 L C 2.384 179.170 176.870 -0.140 0.000 1.083 163 L CA 1.078 55.817 54.840 -0.169 0.000 0.752 163 L CB -0.903 41.123 42.059 -0.055 0.000 0.899 163 L HN 0.075 nan 8.230 nan 0.000 0.433 164 V N -1.276 118.574 119.914 -0.105 0.000 2.379 164 V HA -0.244 3.873 4.120 -0.005 0.000 0.245 164 V C 2.649 178.678 176.094 -0.108 0.000 1.044 164 V CA 1.943 64.203 62.300 -0.066 0.000 1.036 164 V CB -0.055 31.745 31.823 -0.039 0.000 0.664 164 V HN 0.434 nan 8.190 nan 0.000 0.453 165 S N -0.464 115.137 115.700 -0.164 0.000 2.357 165 S HA -0.213 4.254 4.470 -0.005 0.000 0.221 165 S C 2.038 176.471 174.600 -0.279 0.000 1.031 165 S CA 1.932 60.031 58.200 -0.168 0.000 0.982 165 S CB -0.113 63.013 63.200 -0.122 0.000 0.853 165 S HN 0.634 nan 8.310 nan 0.000 0.458 166 E N -0.190 119.668 120.200 -0.570 0.000 2.072 166 E HA 0.037 4.383 4.350 -0.005 0.000 0.190 166 E C 0.854 177.012 176.600 -0.737 0.000 0.982 166 E CA 1.350 57.228 56.400 -0.870 0.000 0.803 166 E CB -0.155 28.502 29.700 -1.738 0.000 0.755 166 E HN 0.627 nan 8.360 nan 0.000 0.453 167 F N 0.070 119.926 119.950 -0.156 0.000 2.706 167 F HA 0.342 4.866 4.527 -0.005 0.000 0.313 167 F C 0.081 175.970 175.800 0.149 0.000 1.096 167 F CA -0.342 57.701 58.000 0.072 0.000 1.219 167 F CB 0.690 39.684 39.000 -0.010 0.000 1.051 167 F HN -0.228 nan 8.300 nan 0.000 0.568 168 K N -0.060 120.423 120.400 0.140 0.000 3.071 168 K HA -0.204 4.113 4.320 -0.005 0.000 0.265 168 K C 0.210 176.875 176.600 0.109 0.000 1.060 168 K CA 0.767 57.105 56.287 0.086 0.000 0.767 168 K CB -2.297 30.239 32.500 0.059 0.000 1.241 168 K HN 0.298 nan 8.250 nan 0.000 0.486 169 A N 0.288 123.186 122.820 0.128 0.000 2.425 169 A HA 0.392 4.708 4.320 -0.005 0.000 0.249 169 A C 1.328 178.940 177.584 0.047 0.000 1.084 169 A CA 0.265 52.365 52.037 0.105 0.000 0.781 169 A CB 0.497 19.560 19.000 0.104 0.000 1.019 169 A HN 0.236 nan 8.150 nan 0.000 0.490 170 S N 0.304 116.027 115.700 0.039 0.000 2.483 170 S HA 0.461 4.928 4.470 -0.005 0.000 0.221 170 S C 0.725 175.330 174.600 0.009 0.000 1.030 170 S CA 0.692 58.904 58.200 0.019 0.000 0.925 170 S CB 0.095 63.306 63.200 0.017 0.000 0.795 170 S HN 1.277 nan 8.310 nan 0.000 0.511 171 A N 0.316 123.144 122.820 0.013 0.000 2.593 171 A HA 0.805 5.122 4.320 -0.005 0.000 0.290 171 A C -1.615 175.969 177.584 0.000 0.000 1.126 171 A CA -0.564 51.473 52.037 -0.000 0.000 0.695 171 A CB 1.475 20.476 19.000 0.002 0.000 1.290 171 A HN 0.213 nan 8.150 nan 0.000 0.414 172 V N 0.603 120.507 119.914 -0.017 0.000 2.888 172 V HA 0.829 4.945 4.120 -0.005 0.000 0.309 172 V C -1.085 175.008 176.094 -0.001 0.000 1.114 172 V CA -0.051 62.243 62.300 -0.010 0.000 0.940 172 V CB 1.897 33.674 31.823 -0.075 0.000 1.021 172 V HN 1.395 nan 8.190 nan 0.000 0.426 173 E N 5.244 125.471 120.200 0.045 0.000 2.269 173 E HA 0.510 4.856 4.350 -0.005 0.000 0.243 173 E C -0.392 176.263 176.600 0.091 0.000 1.114 173 E CA -0.624 55.811 56.400 0.058 0.000 0.896 173 E CB 1.063 30.781 29.700 0.031 0.000 1.811 173 E HN 0.409 nan 8.360 nan 0.000 0.472 174 M N -0.622 119.035 119.600 0.094 0.000 2.306 174 M HA 0.345 4.822 4.480 -0.005 0.000 0.292 174 M C 0.002 176.357 176.300 0.092 0.000 1.018 174 M CA 0.352 55.708 55.300 0.093 0.000 1.007 174 M CB 0.563 33.236 32.600 0.122 0.000 1.510 174 M HN 0.473 nan 8.290 nan 0.000 0.537 175 E N -0.312 119.962 120.200 0.123 0.000 2.568 175 E HA 0.191 4.537 4.350 -0.005 0.000 0.220 175 E C 1.767 178.563 176.600 0.325 0.000 0.869 175 E CA 0.334 56.868 56.400 0.224 0.000 1.268 175 E CB 0.205 30.125 29.700 0.366 0.000 1.252 175 E HN 0.350 nan 8.360 nan 0.000 0.606 176 G N 1.309 110.225 108.800 0.194 0.000 2.446 176 G HA2 -0.282 3.675 3.960 -0.005 0.000 0.217 176 G HA3 -0.282 3.675 3.960 -0.005 0.000 0.217 176 G C 1.643 176.682 174.900 0.231 0.000 1.168 176 G CA 1.093 46.322 45.100 0.216 0.000 0.771 176 G HN 0.348 nan 8.290 nan 0.000 0.551 177 A N 1.217 124.117 122.820 0.133 0.000 1.902 177 A HA -0.045 4.272 4.320 -0.005 0.000 0.217 177 A C 2.761 180.432 177.584 0.144 0.000 1.181 177 A CA 2.706 54.808 52.037 0.108 0.000 0.623 177 A CB -0.763 18.244 19.000 0.012 0.000 0.818 177 A HN 0.717 nan 8.150 nan 0.000 0.443 178 S N -0.347 115.418 115.700 0.108 0.000 2.383 178 S HA -0.109 4.358 4.470 -0.005 0.000 0.227 178 S C 1.735 176.440 174.600 0.176 0.000 1.026 178 S CA 1.355 59.615 58.200 0.101 0.000 0.981 178 S CB -0.911 62.309 63.200 0.033 0.000 0.818 178 S HN 0.247 nan 8.310 nan 0.000 0.472 179 V N 2.593 122.607 119.914 0.165 0.000 2.358 179 V HA -0.082 4.035 4.120 -0.005 0.000 0.246 179 V C 3.112 179.296 176.094 0.150 0.000 1.047 179 V CA 1.633 63.986 62.300 0.089 0.000 1.035 179 V CB -1.461 30.311 31.823 -0.085 0.000 0.658 179 V HN 0.650 nan 8.190 nan 0.000 0.452 180 A N -0.619 122.327 122.820 0.209 0.000 1.933 180 A HA -0.214 4.103 4.320 -0.005 0.000 0.218 180 A C 2.105 179.790 177.584 0.169 0.000 1.175 180 A CA 1.840 53.985 52.037 0.180 0.000 0.628 180 A CB -0.686 18.422 19.000 0.181 0.000 0.814 180 A HN 0.519 nan 8.150 nan 0.000 0.444 181 F N 0.692 120.682 119.950 0.066 0.000 2.069 181 F HA -0.187 4.337 4.527 -0.005 0.000 0.298 181 F C 2.279 178.120 175.800 0.068 0.000 1.113 181 F CA 2.169 60.197 58.000 0.047 0.000 1.214 181 F CB -0.301 38.710 39.000 0.019 0.000 0.978 181 F HN 0.035 nan 8.300 nan 0.000 0.474 182 V N -0.509 119.581 119.914 0.294 0.000 2.332 182 V HA -0.383 3.734 4.120 -0.005 0.000 0.248 182 V C 2.622 178.839 176.094 0.204 0.000 1.055 182 V CA 1.908 64.362 62.300 0.256 0.000 1.038 182 V CB -1.090 30.886 31.823 0.254 0.000 0.651 182 V HN 0.605 nan 8.190 nan 0.000 0.450 183 C N -0.784 118.593 119.300 0.129 0.000 2.429 183 C HA -0.211 4.246 4.460 -0.005 0.000 0.277 183 C C 2.833 177.863 174.990 0.067 0.000 1.262 183 C CA 1.510 60.595 59.018 0.110 0.000 1.733 183 C CB -0.998 26.790 27.740 0.080 0.000 2.010 183 C HN 0.665 nan 8.230 nan 0.000 0.483 184 Q N 0.768 120.554 119.800 -0.024 0.000 2.096 184 Q HA -0.200 4.137 4.340 -0.005 0.000 0.204 184 Q C 2.112 178.014 176.000 -0.163 0.000 0.982 184 Q CA 1.456 57.200 55.803 -0.099 0.000 0.850 184 Q CB -0.024 28.614 28.738 -0.166 0.000 0.901 184 Q HN 0.505 nan 8.270 nan 0.000 0.422 185 K N -0.278 119.960 120.400 -0.270 0.000 2.209 185 K HA -0.127 4.190 4.320 -0.005 0.000 0.204 185 K C 1.367 177.754 176.600 -0.355 0.000 1.048 185 K CA 1.026 57.095 56.287 -0.364 0.000 0.940 185 K CB -0.079 32.146 32.500 -0.459 0.000 0.729 185 K HN 0.275 nan 8.250 nan 0.000 0.451 186 F N 0.033 119.929 119.950 -0.089 0.000 2.695 186 F HA 0.208 4.731 4.527 -0.007 0.000 0.303 186 F C 1.153 176.929 175.800 -0.040 0.000 1.091 186 F CA 0.220 58.189 58.000 -0.051 0.000 1.300 186 F CB 0.321 39.301 39.000 -0.034 0.000 1.071 186 F HN 0.149 nan 8.300 nan 0.000 0.578 187 G N 1.245 110.088 108.800 0.073 0.000 2.221 187 G HA2 -0.246 3.711 3.960 -0.005 0.000 0.265 187 G HA3 -0.246 3.711 3.960 -0.005 0.000 0.265 187 G C -0.287 174.653 174.900 0.067 0.000 1.041 187 G CA 0.170 45.298 45.100 0.047 0.000 0.807 187 G HN 0.152 nan 8.290 nan 0.000 0.502 188 V N 1.125 121.089 119.914 0.084 0.000 2.347 188 V HA 0.405 4.522 4.120 -0.005 0.000 0.280 188 V C -1.603 174.527 176.094 0.059 0.000 1.021 188 V CA -1.788 60.554 62.300 0.070 0.000 0.847 188 V CB 1.798 33.662 31.823 0.070 0.000 0.990 188 V HN 0.127 nan 8.190 nan 0.000 0.444 189 P HA 0.103 nan 4.420 nan 0.000 0.265 189 P C -0.609 176.732 177.300 0.069 0.000 1.193 189 P CA 0.125 63.259 63.100 0.058 0.000 0.765 189 P CB 0.384 32.117 31.700 0.055 0.000 0.823 190 C N 4.757 124.104 119.300 0.079 0.000 2.609 190 C HA 0.639 5.096 4.460 -0.005 0.000 0.313 190 C C -0.622 174.436 174.990 0.114 0.000 1.175 190 C CA -0.445 58.633 59.018 0.101 0.000 1.434 190 C CB 0.342 28.147 27.740 0.107 0.000 2.005 190 C HN 0.753 nan 8.230 nan 0.000 0.471 191 C N 6.231 125.612 119.300 0.135 0.000 2.340 191 C HA 0.791 5.248 4.460 -0.005 0.000 0.323 191 C C -0.630 174.458 174.990 0.163 0.000 1.260 191 C CA -0.205 58.894 59.018 0.135 0.000 1.464 191 C CB 0.082 27.902 27.740 0.133 0.000 2.156 191 C HN 0.780 nan 8.230 nan 0.000 0.476 192 V N 8.070 128.063 119.914 0.132 0.000 2.328 192 V HA 0.450 4.567 4.120 -0.005 0.000 0.278 192 V C -0.112 175.992 176.094 0.017 0.000 1.021 192 V CA -0.171 62.188 62.300 0.098 0.000 0.838 192 V CB 1.082 32.963 31.823 0.096 0.000 0.999 192 V HN 0.762 nan 8.190 nan 0.000 0.447 193 L N 6.261 127.467 121.223 -0.028 0.000 2.346 193 L HA 0.758 5.095 4.340 -0.005 0.000 0.276 193 L C -0.195 176.602 176.870 -0.121 0.000 1.006 193 L CA -0.707 54.090 54.840 -0.072 0.000 0.817 193 L CB 1.896 43.905 42.059 -0.084 0.000 1.272 193 L HN 0.445 nan 8.230 nan 0.000 0.421 194 R N 1.566 122.003 120.500 -0.105 0.000 2.574 194 R HA 0.436 4.773 4.340 -0.005 0.000 0.288 194 R C -1.234 175.039 176.300 -0.045 0.000 1.004 194 R CA -0.745 55.306 56.100 -0.082 0.000 0.895 194 R CB 2.194 32.456 30.300 -0.065 0.000 1.191 194 R HN 0.495 nan 8.270 nan 0.000 0.444 195 S N 3.238 118.939 115.700 0.002 0.000 2.513 195 S HA 0.392 4.859 4.470 -0.005 0.000 0.276 195 S C 0.601 175.301 174.600 0.167 0.000 1.254 195 S CA -0.673 57.578 58.200 0.084 0.000 1.053 195 S CB 0.721 63.990 63.200 0.116 0.000 0.958 195 S HN 0.290 nan 8.310 nan 0.000 0.491 196 I N 3.788 124.441 120.570 0.138 0.000 2.452 196 I HA 0.083 4.250 4.170 -0.005 0.000 0.287 196 I C 1.407 177.544 176.117 0.034 0.000 1.079 196 I CA 0.193 61.540 61.300 0.078 0.000 1.387 196 I CB 0.525 38.550 38.000 0.042 0.000 1.404 196 I HN 0.790 nan 8.210 nan 0.000 0.522 197 S N 3.345 118.983 115.700 -0.103 0.000 2.539 197 S HA 0.206 4.673 4.470 -0.005 0.000 0.221 197 S C -0.057 174.362 174.600 -0.301 0.000 0.987 197 S CA -0.409 57.480 58.200 -0.518 0.000 0.929 197 S CB -0.118 62.854 63.200 -0.380 0.000 0.832 197 S HN 0.743 nan 8.310 nan 0.000 0.492 198 D N -0.602 119.734 120.400 -0.107 0.000 2.769 198 D HA 0.488 5.125 4.640 -0.005 0.000 0.219 198 D C -1.047 175.249 176.300 -0.006 0.000 1.245 198 D CA -0.557 53.429 54.000 -0.023 0.000 0.801 198 D CB 0.382 41.227 40.800 0.075 0.000 1.598 198 D HN 0.183 nan 8.370 nan 0.000 0.485 208 F N 2.484 122.464 119.950 0.050 0.000 2.069 208 F HA -0.067 4.457 4.527 -0.005 0.000 0.298 208 F C 2.222 178.112 175.800 0.150 0.000 1.113 208 F CA 1.687 59.730 58.000 0.072 0.000 1.214 208 F CB -0.496 38.512 39.000 0.013 0.000 0.978 208 F HN 0.568 nan 8.300 nan 0.000 0.474 209 D N -0.036 120.530 120.400 0.277 0.000 2.123 209 D HA -0.189 4.447 4.640 -0.005 0.000 0.196 209 D C 2.144 178.529 176.300 0.142 0.000 0.992 209 D CA 1.419 55.525 54.000 0.176 0.000 0.833 209 D CB -0.535 40.334 40.800 0.116 0.000 0.954 209 D HN 0.421 nan 8.370 nan 0.000 0.455 210 E N -0.470 119.802 120.200 0.121 0.000 2.047 210 E HA -0.162 4.185 4.350 -0.005 0.000 0.191 210 E C 2.020 178.685 176.600 0.108 0.000 0.987 210 E CA 0.388 56.838 56.400 0.084 0.000 0.799 210 E CB -0.222 29.508 29.700 0.051 0.000 0.752 210 E HN 0.215 nan 8.360 nan 0.000 0.449 211 F N 1.221 121.183 119.950 0.019 0.000 2.087 211 F HA -0.281 4.243 4.527 -0.005 0.000 0.299 211 F C 2.003 177.832 175.800 0.048 0.000 1.100 211 F CA 1.589 59.606 58.000 0.030 0.000 1.226 211 F CB -0.363 38.661 39.000 0.040 0.000 0.983 211 F HN 0.166 nan 8.300 nan 0.000 0.479 212 L N 1.388 122.706 121.223 0.159 0.000 2.017 212 L HA -0.174 4.162 4.340 -0.005 0.000 0.208 212 L C 2.524 179.361 176.870 -0.055 0.000 1.073 212 L CA 2.463 57.324 54.840 0.034 0.000 0.745 212 L CB -1.346 40.812 42.059 0.164 0.000 0.894 212 L HN 0.511 nan 8.230 nan 0.000 0.432 213 E N -0.660 119.550 120.200 0.016 0.000 2.077 213 E HA -0.265 4.082 4.350 -0.005 0.000 0.193 213 E C 2.004 178.678 176.600 0.123 0.000 0.989 213 E CA 1.443 57.891 56.400 0.081 0.000 0.800 213 E CB -0.462 29.289 29.700 0.086 0.000 0.746 213 E HN 0.518 nan 8.360 nan 0.000 0.452 214 K N 0.786 121.177 120.400 -0.015 0.000 2.002 214 K HA -0.106 4.211 4.320 -0.005 0.000 0.209 214 K C 2.540 179.075 176.600 -0.109 0.000 1.048 214 K CA 1.428 57.684 56.287 -0.053 0.000 0.930 214 K CB -0.329 32.109 32.500 -0.103 0.000 0.714 214 K HN 0.051 nan 8.250 nan 0.000 0.438 215 S N 0.574 116.086 115.700 -0.312 0.000 2.382 215 S HA -0.145 4.322 4.470 -0.005 0.000 0.228 215 S C 2.055 176.534 174.600 -0.200 0.000 1.027 215 S CA 1.226 59.196 58.200 -0.384 0.000 0.991 215 S CB -0.217 62.483 63.200 -0.833 0.000 0.823 215 S HN 0.381 nan 8.310 nan 0.000 0.469 216 A N 0.091 122.814 122.820 -0.162 0.000 1.930 216 A HA -0.059 4.258 4.320 -0.005 0.000 0.217 216 A C 1.785 179.245 177.584 -0.207 0.000 1.175 216 A CA 1.817 53.750 52.037 -0.174 0.000 0.627 216 A CB -0.925 17.950 19.000 -0.209 0.000 0.815 216 A HN 0.730 nan 8.150 nan 0.000 0.443 217 H N -0.444 118.576 119.070 -0.083 0.000 2.403 217 H HA -0.048 4.505 4.556 -0.005 0.000 0.298 217 H C 2.628 177.929 175.328 -0.045 0.000 1.059 217 H CA 2.036 58.048 56.048 -0.061 0.000 1.363 217 H CB -0.133 29.594 29.762 -0.059 0.000 1.410 217 H HN 0.651 nan 8.280 nan 0.000 0.528 218 T N -2.574 112.013 114.554 0.055 0.000 2.867 218 T HA -0.167 4.180 4.350 -0.005 0.000 0.268 218 T C 2.297 177.029 174.700 0.053 0.000 1.057 218 T CA 1.227 63.352 62.100 0.042 0.000 1.136 218 T CB -0.473 68.402 68.868 0.012 0.000 0.874 218 T HN 0.238 nan 8.240 nan 0.000 0.466 219 S N 1.511 117.209 115.700 -0.003 0.000 2.356 219 S HA 0.023 4.490 4.470 -0.005 0.000 0.223 219 S C 2.519 177.153 174.600 0.057 0.000 1.032 219 S CA 1.322 59.529 58.200 0.011 0.000 1.005 219 S CB -1.038 62.134 63.200 -0.046 0.000 0.867 219 S HN 0.751 nan 8.310 nan 0.000 0.449 220 A N 1.452 124.268 122.820 -0.006 0.000 1.917 220 A HA -0.164 4.153 4.320 -0.005 0.000 0.219 220 A C 2.175 179.743 177.584 -0.027 0.000 1.182 220 A CA 1.874 53.896 52.037 -0.025 0.000 0.633 220 A CB -0.668 18.281 19.000 -0.086 0.000 0.819 220 A HN 0.642 nan 8.150 nan 0.000 0.448 221 K N -1.885 118.516 120.400 0.003 0.000 2.057 221 K HA -0.101 4.216 4.320 -0.005 0.000 0.207 221 K C 1.819 178.430 176.600 0.019 0.000 1.049 221 K CA 1.512 57.790 56.287 -0.015 0.000 0.931 221 K CB -0.317 32.194 32.500 0.017 0.000 0.714 221 K HN 0.520 nan 8.250 nan 0.000 0.440 222 F N 1.777 121.704 119.950 -0.039 0.000 2.102 222 F HA -0.181 4.343 4.527 -0.005 0.000 0.298 222 F C 1.874 177.672 175.800 -0.004 0.000 1.105 222 F CA 1.255 59.246 58.000 -0.015 0.000 1.239 222 F CB -0.049 38.949 39.000 -0.004 0.000 0.991 222 F HN -0.097 nan 8.300 nan 0.000 0.474 223 L N 0.170 121.540 121.223 0.244 0.000 2.046 223 L HA -0.256 4.081 4.340 -0.005 0.000 0.208 223 L C 2.507 179.424 176.870 0.079 0.000 1.077 223 L CA 1.788 56.741 54.840 0.188 0.000 0.747 223 L CB -0.769 41.404 42.059 0.189 0.000 0.896 223 L HN 0.099 nan 8.230 nan 0.000 0.432 224 K N -0.132 120.215 120.400 -0.088 0.000 2.097 224 K HA -0.149 4.168 4.320 -0.005 0.000 0.206 224 K C 2.260 178.787 176.600 -0.121 0.000 1.049 224 K CA 1.522 57.631 56.287 -0.297 0.000 0.933 224 K CB 0.044 32.157 32.500 -0.646 0.000 0.717 224 K HN 0.120 nan 8.250 nan 0.000 0.442 225 S N 0.954 116.575 115.700 -0.132 0.000 2.370 225 S HA -0.155 4.311 4.470 -0.005 0.000 0.226 225 S C 1.854 176.390 174.600 -0.108 0.000 1.033 225 S CA 1.658 59.774 58.200 -0.141 0.000 1.011 225 S CB -0.163 62.881 63.200 -0.260 0.000 0.852 225 S HN 0.324 nan 8.310 nan 0.000 0.457 226 M N 0.490 120.027 119.600 -0.105 0.000 2.099 226 M HA -0.073 4.404 4.480 -0.005 0.000 0.262 226 M C 2.132 178.472 176.300 0.066 0.000 1.067 226 M CA 1.178 56.463 55.300 -0.025 0.000 1.124 226 M CB -0.656 31.966 32.600 0.037 0.000 1.353 226 M HN 0.144 nan 8.290 nan 0.000 0.410 227 V N 0.419 120.411 119.914 0.130 0.000 2.490 227 V HA -0.257 3.860 4.120 -0.005 0.000 0.250 227 V C 1.543 177.784 176.094 0.245 0.000 1.061 227 V CA 1.682 64.113 62.300 0.219 0.000 1.064 227 V CB -0.789 31.249 31.823 0.357 0.000 0.670 227 V HN 0.401 nan 8.190 nan 0.000 0.461 228 D N -0.173 120.350 120.400 0.205 0.000 2.350 228 D HA -0.085 4.552 4.640 -0.005 0.000 0.216 228 D C 1.927 178.292 176.300 0.107 0.000 0.968 228 D CA 0.697 54.821 54.000 0.206 0.000 0.894 228 D CB 0.045 40.937 40.800 0.152 0.000 0.909 228 D HN 0.469 nan 8.370 nan 0.000 0.520 229 E N -0.306 119.940 120.200 0.076 0.000 2.481 229 E HA 0.151 4.498 4.350 -0.005 0.000 0.198 229 E C 0.911 177.544 176.600 0.056 0.000 1.027 229 E CA -0.104 56.322 56.400 0.044 0.000 0.900 229 E CB 1.057 30.766 29.700 0.015 0.000 0.993 229 E HN 0.305 nan 8.360 nan 0.000 0.482 230 L N 0.000 121.276 121.223 0.088 0.000 2.949 230 L HA 0.000 4.337 4.340 -0.005 0.000 0.249 230 L CA 0.000 54.891 54.840 0.085 0.000 0.813 230 L CB 0.000 42.121 42.059 0.103 0.000 0.961 230 L HN 0.000 nan 8.230 nan 0.000 0.502