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 2z8m_1_A DATA FIRST_RESID 27 DATA SEQUENCE PSTNKHLKNN FNSLHNQMRK MPVSHFKEAL DVPDYSGMRQ SGFFAMSQGF DATA SEQUENCE QLNNHGYDVF IHARRESPQS QGKFAGDKFH ISVLRDMVPQ AFQALSGLLF DATA SEQUENCE SEDSPVDKWK VTDMEKVVQQ ARVSLGAQFT LYIKPDQENS QYSASFLHKT DATA SEQUENCE RQFIECLESR LSENGVISGQ CPESDVHPEN WKYLSYRNEL RSGRDGGEMQ DATA SEQUENCE RQALREEPFY RLMTE 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 27 P HA 0.000 nan 4.420 nan 0.000 0.216 27 P C 0.000 177.313 177.300 0.022 0.000 1.155 27 P CA 0.000 63.117 63.100 0.028 0.000 0.800 27 P CB 0.000 31.711 31.700 0.018 0.000 0.726 28 S N -0.957 114.766 115.700 0.037 0.000 2.643 28 S HA 0.513 4.980 4.470 -0.006 0.000 0.270 28 S C 0.878 175.510 174.600 0.053 0.000 1.166 28 S CA -0.024 58.191 58.200 0.025 0.000 0.815 28 S CB 1.405 64.615 63.200 0.017 0.000 1.139 28 S HN 0.065 nan 8.310 nan 0.000 0.472 29 T N 1.693 116.259 114.554 0.020 0.000 2.635 29 T HA -0.152 4.194 4.350 -0.006 0.000 0.267 29 T C 1.668 176.476 174.700 0.179 0.000 1.040 29 T CA 1.986 64.114 62.100 0.046 0.000 1.156 29 T CB -0.884 67.954 68.868 -0.050 0.000 0.863 29 T HN 0.712 nan 8.240 nan 0.000 0.430 30 N N 0.587 119.370 118.700 0.137 0.000 2.188 30 N HA -0.129 4.608 4.740 -0.006 0.000 0.184 30 N C 2.047 177.636 175.510 0.132 0.000 1.018 30 N CA 1.033 54.177 53.050 0.156 0.000 0.858 30 N CB -0.083 38.463 38.487 0.098 0.000 0.989 30 N HN 0.362 nan 8.380 nan 0.000 0.426 31 K N 0.341 120.805 120.400 0.106 0.000 2.063 31 K HA -0.227 4.089 4.320 -0.006 0.000 0.208 31 K C 2.297 178.967 176.600 0.118 0.000 1.048 31 K CA 1.263 57.601 56.287 0.086 0.000 0.928 31 K CB -0.365 32.178 32.500 0.072 0.000 0.713 31 K HN 0.319 nan 8.250 nan 0.000 0.442 32 H N 0.851 119.970 119.070 0.082 0.000 2.353 32 H HA -0.102 4.451 4.556 -0.006 0.000 0.300 32 H C 2.011 177.427 175.328 0.147 0.000 1.090 32 H CA 1.685 57.795 56.048 0.104 0.000 1.327 32 H CB -0.037 29.787 29.762 0.103 0.000 1.383 32 H HN 0.207 nan 8.280 nan 0.000 0.508 33 L N 0.532 121.874 121.223 0.198 0.000 2.083 33 L HA -0.180 4.157 4.340 -0.006 0.000 0.209 33 L C 2.794 179.729 176.870 0.109 0.000 1.083 33 L CA 1.371 56.326 54.840 0.193 0.000 0.752 33 L CB -0.247 42.001 42.059 0.315 0.000 0.899 33 L HN 0.228 nan 8.230 nan 0.000 0.433 34 K N -0.199 120.224 120.400 0.038 0.000 2.025 34 K HA -0.102 4.214 4.320 -0.006 0.000 0.207 34 K C 1.793 178.396 176.600 0.004 0.000 1.049 34 K CA 1.178 57.438 56.287 -0.045 0.000 0.933 34 K CB -0.169 32.295 32.500 -0.059 0.000 0.714 34 K HN 0.264 nan 8.250 nan 0.000 0.438 35 N N 0.879 119.576 118.700 -0.006 0.000 2.494 35 N HA -0.043 4.694 4.740 -0.006 0.000 0.182 35 N C 0.403 175.904 175.510 -0.014 0.000 1.076 35 N CA 0.720 53.766 53.050 -0.006 0.000 0.908 35 N CB 0.139 38.621 38.487 -0.008 0.000 0.967 35 N HN 0.243 nan 8.380 nan 0.000 0.449 36 N N -0.185 118.484 118.700 -0.052 0.000 2.291 36 N HA 0.026 4.762 4.740 -0.006 0.000 0.244 36 N C 0.693 176.252 175.510 0.081 0.000 1.216 36 N CA -0.290 52.731 53.050 -0.049 0.000 0.879 36 N CB 0.203 38.541 38.487 -0.248 0.000 1.167 36 N HN 0.023 nan 8.380 nan 0.000 0.515 37 F N 3.127 123.052 119.950 -0.042 0.000 2.027 37 F HA -0.203 4.320 4.527 -0.007 0.000 0.297 37 F C 1.960 177.767 175.800 0.012 0.000 1.129 37 F CA 1.756 59.750 58.000 -0.010 0.000 1.195 37 F CB -0.352 38.638 39.000 -0.016 0.000 0.960 37 F HN 0.071 nan 8.300 nan 0.000 0.485 38 N N -0.440 118.247 118.700 -0.021 0.000 2.188 38 N HA -0.175 4.562 4.740 -0.006 0.000 0.184 38 N C 2.173 177.664 175.510 -0.031 0.000 1.018 38 N CA 1.391 54.370 53.050 -0.118 0.000 0.858 38 N CB -0.619 37.840 38.487 -0.047 0.000 0.989 38 N HN 0.351 nan 8.380 nan 0.000 0.426 39 S N 1.220 116.922 115.700 0.005 0.000 2.356 39 S HA -0.009 4.457 4.470 -0.006 0.000 0.223 39 S C 2.117 176.726 174.600 0.015 0.000 1.032 39 S CA 0.643 58.851 58.200 0.012 0.000 1.005 39 S CB -0.202 63.011 63.200 0.022 0.000 0.867 39 S HN 0.197 nan 8.310 nan 0.000 0.449 40 L N 0.915 122.157 121.223 0.031 0.000 2.017 40 L HA -0.123 4.213 4.340 -0.006 0.000 0.208 40 L C 2.803 179.673 176.870 0.000 0.000 1.073 40 L CA 1.882 56.751 54.840 0.048 0.000 0.745 40 L CB -0.854 41.264 42.059 0.098 0.000 0.894 40 L HN 0.530 nan 8.230 nan 0.000 0.432 41 H N 0.590 119.579 119.070 -0.134 0.000 2.353 41 H HA -0.150 4.402 4.556 -0.007 0.000 0.300 41 H C 1.933 177.186 175.328 -0.124 0.000 1.090 41 H CA 1.853 57.797 56.048 -0.174 0.000 1.327 41 H CB 0.197 29.771 29.762 -0.313 0.000 1.383 41 H HN 0.332 nan 8.280 nan 0.000 0.508 42 N N 0.846 119.508 118.700 -0.063 0.000 2.120 42 N HA -0.128 4.608 4.740 -0.006 0.000 0.188 42 N C 2.147 177.582 175.510 -0.125 0.000 1.024 42 N CA 0.999 53.996 53.050 -0.088 0.000 0.852 42 N CB -0.381 38.094 38.487 -0.020 0.000 1.003 42 N HN 0.577 nan 8.380 nan 0.000 0.424 43 Q N 0.048 119.793 119.800 -0.090 0.000 2.079 43 Q HA 0.010 4.346 4.340 -0.006 0.000 0.200 43 Q C 2.094 178.007 176.000 -0.146 0.000 0.974 43 Q CA 1.104 56.857 55.803 -0.085 0.000 0.840 43 Q CB -0.116 28.605 28.738 -0.029 0.000 0.898 43 Q HN 0.392 nan 8.270 nan 0.000 0.430 44 M N 0.563 120.066 119.600 -0.161 0.000 2.080 44 M HA -0.201 4.275 4.480 -0.006 0.000 0.260 44 M C 2.261 178.401 176.300 -0.266 0.000 1.068 44 M CA 1.718 56.904 55.300 -0.191 0.000 1.109 44 M CB -0.382 32.144 32.600 -0.124 0.000 1.342 44 M HN 0.174 nan 8.290 nan 0.000 0.405 45 R N 0.754 121.070 120.500 -0.307 0.000 2.241 45 R HA -0.112 4.225 4.340 -0.006 0.000 0.224 45 R C 1.295 177.480 176.300 -0.191 0.000 1.101 45 R CA 1.224 57.167 56.100 -0.261 0.000 0.995 45 R CB -0.460 29.640 30.300 -0.333 0.000 0.870 45 R HN 0.372 nan 8.270 nan 0.000 0.463 46 K N 0.300 120.583 120.400 -0.194 0.000 2.379 46 K HA 0.175 4.491 4.320 -0.006 0.000 0.194 46 K C 0.420 176.912 176.600 -0.180 0.000 1.031 46 K CA 0.122 56.319 56.287 -0.150 0.000 1.037 46 K CB 0.200 32.631 32.500 -0.115 0.000 0.824 46 K HN 0.178 nan 8.250 nan 0.000 0.516 47 M N 2.581 121.996 119.600 -0.308 0.000 2.242 47 M HA 0.138 4.614 4.480 -0.006 0.000 0.344 47 M C -2.006 174.138 176.300 -0.261 0.000 1.140 47 M CA -1.805 53.260 55.300 -0.392 0.000 1.160 47 M CB 0.194 32.301 32.600 -0.822 0.000 1.491 47 M HN -0.115 nan 8.290 nan 0.000 0.459 48 P HA 0.149 nan 4.420 nan 0.000 0.274 48 P C -0.743 176.628 177.300 0.118 0.000 1.246 48 P CA -0.527 62.570 63.100 -0.004 0.000 0.795 48 P CB 0.306 32.002 31.700 -0.007 0.000 1.006 49 V N -0.678 119.293 119.914 0.095 0.000 2.788 49 V HA 0.131 4.247 4.120 -0.006 0.000 0.307 49 V C 0.246 176.368 176.094 0.046 0.000 1.069 49 V CA -0.162 62.195 62.300 0.095 0.000 1.173 49 V CB -0.700 31.150 31.823 0.046 0.000 0.925 49 V HN 0.543 nan 8.190 nan 0.000 0.492 50 S N 3.813 119.479 115.700 -0.057 0.000 2.586 50 S HA 0.383 4.850 4.470 -0.006 0.000 0.274 50 S C -0.264 174.106 174.600 -0.383 0.000 1.281 50 S CA -0.508 57.535 58.200 -0.262 0.000 1.035 50 S CB 0.737 63.642 63.200 -0.492 0.000 0.962 50 S HN 1.037 nan 8.310 nan 0.000 0.512 51 H N 1.070 119.837 119.070 -0.505 0.000 2.469 51 H HA 0.470 5.023 4.556 -0.006 0.000 0.342 51 H C -1.844 173.151 175.328 -0.555 0.000 1.115 51 H CA -0.879 54.946 56.048 -0.372 0.000 1.204 51 H CB 0.664 30.331 29.762 -0.159 0.000 1.492 51 H HN 0.545 nan 8.280 nan 0.000 0.499 52 F N 3.705 123.423 119.950 -0.387 0.000 2.403 52 F HA 0.236 4.759 4.527 -0.007 0.000 0.355 52 F C 0.578 176.278 175.800 -0.167 0.000 1.119 52 F CA -0.866 57.055 58.000 -0.131 0.000 1.007 52 F CB 1.322 40.304 39.000 -0.029 0.000 1.194 52 F HN 0.302 nan 8.300 nan 0.000 0.443 53 K N 4.180 124.711 120.400 0.218 0.000 2.336 53 K HA 0.124 4.440 4.320 -0.006 0.000 0.290 53 K C -0.116 176.585 176.600 0.167 0.000 1.067 53 K CA -0.091 56.332 56.287 0.226 0.000 0.962 53 K CB 0.339 32.971 32.500 0.220 0.000 1.008 53 K HN 0.659 nan 8.250 nan 0.000 0.467 54 E N 1.989 122.256 120.200 0.111 0.000 2.373 54 E HA 0.115 4.461 4.350 -0.006 0.000 0.267 54 E C -0.428 176.224 176.600 0.087 0.000 1.032 54 E CA -0.471 55.978 56.400 0.081 0.000 0.889 54 E CB 1.071 30.782 29.700 0.018 0.000 0.984 54 E HN 0.626 nan 8.360 nan 0.000 0.425 55 A N 3.091 125.968 122.820 0.095 0.000 2.316 55 A HA 0.302 4.618 4.320 -0.006 0.000 0.284 55 A C 0.468 178.069 177.584 0.029 0.000 1.115 55 A CA -0.389 51.699 52.037 0.086 0.000 0.812 55 A CB 0.440 19.522 19.000 0.137 0.000 1.064 55 A HN 0.741 nan 8.150 nan 0.000 0.489 56 L N 0.160 121.391 121.223 0.014 0.000 2.500 56 L HA 0.144 4.481 4.340 -0.006 0.000 0.219 56 L C 0.321 177.169 176.870 -0.036 0.000 1.057 56 L CA 0.212 55.046 54.840 -0.010 0.000 0.854 56 L CB 0.201 42.262 42.059 0.003 0.000 1.078 56 L HN 0.619 nan 8.230 nan 0.000 0.480 57 D N 1.914 122.292 120.400 -0.036 0.000 2.551 57 D HA 0.223 4.859 4.640 -0.006 0.000 0.223 57 D C -0.522 175.687 176.300 -0.152 0.000 1.144 57 D CA 0.329 54.293 54.000 -0.060 0.000 1.025 57 D CB 0.214 40.999 40.800 -0.025 0.000 1.085 57 D HN -0.062 nan 8.370 nan 0.000 0.506 58 V N 0.443 120.234 119.914 -0.206 0.000 3.040 58 V HA 0.743 4.859 4.120 -0.006 0.000 0.312 58 V C -2.592 173.382 176.094 -0.200 0.000 1.115 58 V CA -1.747 60.301 62.300 -0.420 0.000 0.998 58 V CB 1.942 33.407 31.823 -0.597 0.000 1.042 58 V HN 0.056 nan 8.190 nan 0.000 0.433 59 P HA 0.407 nan 4.420 nan 0.000 0.278 59 P C -1.186 176.246 177.300 0.219 0.000 1.258 59 P CA -0.038 63.078 63.100 0.026 0.000 0.811 59 P CB 0.936 32.649 31.700 0.022 0.000 1.063 60 D N -0.629 119.886 120.400 0.192 0.000 2.511 60 D HA -0.013 4.624 4.640 -0.006 0.000 0.276 60 D C 1.264 177.728 176.300 0.273 0.000 1.220 60 D CA -0.467 53.722 54.000 0.316 0.000 1.077 60 D CB -0.443 40.468 40.800 0.184 0.000 1.126 60 D HN 0.319 nan 8.370 nan 0.000 0.583 61 Y N -0.104 120.252 120.300 0.093 0.000 2.128 61 Y HA -0.241 4.306 4.550 -0.005 0.000 0.284 61 Y C 2.701 178.455 175.900 -0.242 0.000 1.154 61 Y CA 2.414 60.318 58.100 -0.327 0.000 1.149 61 Y CB -0.614 37.743 38.460 -0.171 0.000 0.976 61 Y HN 0.385 nan 8.280 nan 0.000 0.505 62 S N -0.388 115.240 115.700 -0.121 0.000 2.370 62 S HA -0.167 4.300 4.470 -0.006 0.000 0.226 62 S C 2.326 176.804 174.600 -0.205 0.000 1.033 62 S CA 1.554 59.646 58.200 -0.181 0.000 1.011 62 S CB -1.168 62.004 63.200 -0.047 0.000 0.852 62 S HN 0.699 nan 8.310 nan 0.000 0.457 63 G N 1.034 109.761 108.800 -0.123 0.000 2.418 63 G HA2 -0.229 3.727 3.960 -0.006 0.000 0.217 63 G HA3 -0.229 3.727 3.960 -0.006 0.000 0.217 63 G C 1.402 176.209 174.900 -0.154 0.000 1.158 63 G CA 1.278 46.319 45.100 -0.098 0.000 0.771 63 G HN 0.528 nan 8.290 nan 0.000 0.545 64 M N 0.624 120.087 119.600 -0.228 0.000 2.080 64 M HA 0.018 4.495 4.480 -0.006 0.000 0.260 64 M C 2.512 178.599 176.300 -0.354 0.000 1.068 64 M CA 1.377 56.511 55.300 -0.278 0.000 1.109 64 M CB -0.358 31.916 32.600 -0.543 0.000 1.342 64 M HN 0.139 nan 8.290 nan 0.000 0.405 65 R N -0.652 119.549 120.500 -0.499 0.000 2.152 65 R HA -0.128 4.208 4.340 -0.006 0.000 0.232 65 R C 1.706 177.851 176.300 -0.258 0.000 1.117 65 R CA 1.348 57.192 56.100 -0.426 0.000 0.981 65 R CB -0.328 29.676 30.300 -0.494 0.000 0.870 65 R HN 0.608 nan 8.270 nan 0.000 0.451 66 Q N -0.350 119.326 119.800 -0.206 0.000 2.365 66 Q HA 0.099 4.435 4.340 -0.006 0.000 0.203 66 Q C 1.310 177.244 176.000 -0.109 0.000 0.929 66 Q CA 0.015 55.739 55.803 -0.131 0.000 0.948 66 Q CB 0.649 29.328 28.738 -0.098 0.000 1.043 66 Q HN 0.170 nan 8.270 nan 0.000 0.505 67 S N 0.409 116.023 115.700 -0.143 0.000 2.419 67 S HA -0.125 4.342 4.470 -0.006 0.000 0.235 67 S C 1.340 175.875 174.600 -0.108 0.000 1.019 67 S CA 0.698 58.815 58.200 -0.139 0.000 0.982 67 S CB -0.515 62.573 63.200 -0.187 0.000 0.789 67 S HN 0.757 nan 8.310 nan 0.000 0.490 68 G N 1.278 110.015 108.800 -0.104 0.000 2.594 68 G HA2 -0.386 3.571 3.960 -0.006 0.000 0.297 68 G HA3 -0.386 3.571 3.960 -0.006 0.000 0.297 68 G C 0.481 175.353 174.900 -0.046 0.000 1.273 68 G CA 0.455 45.532 45.100 -0.038 0.000 0.974 68 G HN 0.384 nan 8.290 nan 0.000 0.552 69 F N 0.233 120.177 119.950 -0.011 0.000 2.095 69 F HA 0.373 4.896 4.527 -0.006 0.000 0.298 69 F C 0.950 176.829 175.800 0.131 0.000 1.104 69 F CA 2.414 60.460 58.000 0.078 0.000 1.232 69 F CB -0.019 39.071 39.000 0.151 0.000 0.987 69 F HN 0.571 nan 8.300 nan 0.000 0.475 70 F N -0.487 119.483 119.950 0.033 0.000 2.650 70 F HA 0.589 5.113 4.527 -0.006 0.000 0.310 70 F C -1.108 174.704 175.800 0.021 0.000 1.112 70 F CA -0.501 57.473 58.000 -0.044 0.000 0.986 70 F CB 1.031 40.074 39.000 0.071 0.000 1.285 70 F HN 0.040 nan 8.300 nan 0.000 0.440 71 A N 5.811 128.104 122.820 -0.879 0.000 2.610 71 A HA 0.854 5.170 4.320 -0.006 0.000 0.291 71 A C -1.967 175.159 177.584 -0.762 0.000 1.086 71 A CA -0.753 50.969 52.037 -0.526 0.000 0.677 71 A CB 2.037 20.895 19.000 -0.237 0.000 1.278 71 A HN 0.781 nan 8.150 nan 0.000 0.414 72 M N 1.295 120.711 119.600 -0.307 0.000 2.324 72 M HA 0.526 5.002 4.480 -0.006 0.000 0.288 72 M C -0.988 175.314 176.300 0.005 0.000 1.097 72 M CA -0.302 54.917 55.300 -0.135 0.000 0.928 72 M CB 2.343 34.951 32.600 0.013 0.000 1.648 72 M HN 0.808 nan 8.290 nan 0.000 0.460 73 S N 2.941 118.703 115.700 0.103 0.000 2.733 73 S HA 0.312 4.778 4.470 -0.006 0.000 0.294 73 S C -0.555 174.192 174.600 0.245 0.000 1.149 73 S CA -0.206 58.032 58.200 0.063 0.000 1.034 73 S CB 1.094 64.190 63.200 -0.173 0.000 1.015 73 S HN 0.818 nan 8.310 nan 0.000 0.486 74 Q N 2.758 122.666 119.800 0.179 0.000 2.406 74 Q HA -0.262 4.074 4.340 -0.006 0.000 0.339 74 Q C 1.020 177.244 176.000 0.373 0.000 1.337 74 Q CA 1.119 57.076 55.803 0.257 0.000 0.985 74 Q CB -1.640 27.253 28.738 0.259 0.000 1.216 74 Q HN 1.597 nan 8.270 nan 0.000 0.415 75 G N -1.224 107.727 108.800 0.252 0.000 2.199 75 G HA2 -0.315 3.642 3.960 -0.006 0.000 0.254 75 G HA3 -0.315 3.642 3.960 -0.006 0.000 0.254 75 G C -0.239 174.683 174.900 0.038 0.000 0.982 75 G CA 0.122 45.300 45.100 0.129 0.000 0.632 75 G HN 0.347 nan 8.290 nan 0.000 0.529 76 F N 2.114 122.169 119.950 0.176 0.000 2.404 76 F HA 0.551 5.075 4.527 -0.006 0.000 0.354 76 F C 0.847 176.656 175.800 0.016 0.000 1.122 76 F CA -0.645 57.424 58.000 0.115 0.000 1.080 76 F CB 1.431 40.540 39.000 0.182 0.000 1.131 76 F HN 0.073 nan 8.300 nan 0.000 0.471 77 Q N 4.336 124.172 119.800 0.061 0.000 2.314 77 Q HA 0.564 4.900 4.340 -0.006 0.000 0.258 77 Q C -0.875 175.015 176.000 -0.182 0.000 0.954 77 Q CA -0.236 55.492 55.803 -0.125 0.000 0.890 77 Q CB 1.380 30.116 28.738 -0.003 0.000 1.210 77 Q HN 0.575 nan 8.270 nan 0.000 0.410 78 L N 2.513 123.518 121.223 -0.363 0.000 2.323 78 L HA 0.632 4.969 4.340 -0.006 0.000 0.265 78 L C -0.369 176.291 176.870 -0.350 0.000 1.012 78 L CA -1.007 53.665 54.840 -0.280 0.000 0.820 78 L CB 1.747 43.697 42.059 -0.182 0.000 1.334 78 L HN 0.788 nan 8.230 nan 0.000 0.427 79 N N 0.437 118.963 118.700 -0.290 0.000 2.815 79 N HA 0.170 4.906 4.740 -0.006 0.000 0.253 79 N C -1.862 173.430 175.510 -0.363 0.000 1.202 79 N CA -0.672 52.142 53.050 -0.393 0.000 0.925 79 N CB 1.974 40.115 38.487 -0.577 0.000 1.622 79 N HN 0.495 nan 8.380 nan 0.000 0.497 80 N N 0.866 119.322 118.700 -0.407 0.000 2.750 80 N HA 0.220 4.956 4.740 -0.006 0.000 0.253 80 N C -1.615 173.711 175.510 -0.307 0.000 1.408 80 N CA -0.144 52.726 53.050 -0.300 0.000 0.780 80 N CB -0.096 38.251 38.487 -0.234 0.000 1.191 80 N HN 0.533 nan 8.380 nan 0.000 0.511 81 H N -0.392 118.538 119.070 -0.233 0.000 2.897 81 H HA 0.169 4.722 4.556 -0.006 0.000 0.347 81 H C 1.623 176.725 175.328 -0.377 0.000 1.068 81 H CA 0.635 56.441 56.048 -0.404 0.000 1.426 81 H CB 1.108 30.298 29.762 -0.954 0.000 1.410 81 H HN 0.569 nan 8.280 nan 0.000 0.597 82 G N 1.997 110.740 108.800 -0.096 0.000 2.470 82 G HA2 -0.274 3.682 3.960 -0.006 0.000 0.220 82 G HA3 -0.274 3.682 3.960 -0.006 0.000 0.220 82 G C 0.842 175.744 174.900 0.004 0.000 1.121 82 G CA 0.765 45.848 45.100 -0.029 0.000 0.766 82 G HN 0.817 nan 8.290 nan 0.000 0.553 83 Y N -0.950 119.411 120.300 0.102 0.000 2.462 83 Y HA 0.508 5.054 4.550 -0.006 0.000 0.293 83 Y C -0.013 175.939 175.900 0.086 0.000 1.195 83 Y CA -1.372 56.771 58.100 0.071 0.000 1.276 83 Y CB -0.167 38.324 38.460 0.051 0.000 1.082 83 Y HN -0.048 nan 8.280 nan 0.000 0.514 84 D N -0.097 120.292 120.400 -0.018 0.000 2.559 84 D HA 0.337 4.973 4.640 -0.006 0.000 0.250 84 D C 0.186 176.445 176.300 -0.068 0.000 1.135 84 D CA -0.318 53.720 54.000 0.063 0.000 0.955 84 D CB 2.871 43.767 40.800 0.160 0.000 1.442 84 D HN -0.037 nan 8.370 nan 0.000 0.471 85 V N -1.016 118.781 119.914 -0.194 0.000 3.276 85 V HA 0.509 4.626 4.120 -0.006 0.000 0.319 85 V C -0.283 175.427 176.094 -0.639 0.000 1.427 85 V CA -0.175 61.864 62.300 -0.435 0.000 1.102 85 V CB -0.843 30.654 31.823 -0.543 0.000 1.020 85 V HN 0.201 nan 8.190 nan 0.000 0.456 86 F N 0.029 119.889 119.950 -0.150 0.000 2.546 86 F HA 0.710 5.233 4.527 -0.006 0.000 0.320 86 F C -0.112 175.414 175.800 -0.457 0.000 1.076 86 F CA -1.204 56.615 58.000 -0.301 0.000 0.928 86 F CB 2.058 40.824 39.000 -0.391 0.000 1.189 86 F HN -0.175 nan 8.300 nan 0.000 0.465 87 I N 3.558 124.003 120.570 -0.209 0.000 2.297 87 I HA 0.195 4.362 4.170 -0.006 0.000 0.291 87 I C -0.148 175.763 176.117 -0.344 0.000 1.033 87 I CA -0.321 60.820 61.300 -0.266 0.000 1.253 87 I CB 0.231 38.090 38.000 -0.235 0.000 1.396 87 I HN 0.469 nan 8.210 nan 0.000 0.476 88 H N 5.373 124.347 119.070 -0.161 0.000 2.487 88 H HA 0.674 5.226 4.556 -0.006 0.000 0.333 88 H C -0.293 174.811 175.328 -0.375 0.000 1.114 88 H CA -0.629 55.288 56.048 -0.220 0.000 1.310 88 H CB 1.740 31.410 29.762 -0.154 0.000 1.462 88 H HN 0.645 nan 8.280 nan 0.000 0.516 89 A N 3.528 126.070 122.820 -0.463 0.000 2.359 89 A HA 0.564 4.880 4.320 -0.006 0.000 0.303 89 A C -0.268 177.129 177.584 -0.312 0.000 1.066 89 A CA -0.711 50.953 52.037 -0.622 0.000 0.730 89 A CB 1.471 19.449 19.000 -1.703 0.000 1.211 89 A HN 0.776 nan 8.150 nan 0.000 0.439 90 R N 1.773 122.243 120.500 -0.050 0.000 2.533 90 R HA 0.439 4.775 4.340 -0.006 0.000 0.288 90 R C -0.781 175.459 176.300 -0.101 0.000 1.039 90 R CA -0.701 55.387 56.100 -0.021 0.000 0.909 90 R CB 1.414 31.668 30.300 -0.077 0.000 1.195 90 R HN 0.843 nan 8.270 nan 0.000 0.438 91 R N 2.444 122.744 120.500 -0.333 0.000 2.449 91 R HA -0.014 4.322 4.340 -0.006 0.000 0.296 91 R C 0.676 176.822 176.300 -0.256 0.000 1.047 91 R CA 0.406 56.130 56.100 -0.627 0.000 1.018 91 R CB 0.677 30.523 30.300 -0.758 0.000 0.962 91 R HN 0.723 nan 8.270 nan 0.000 0.428 92 E N 1.266 121.362 120.200 -0.173 0.000 2.118 92 E HA -0.141 4.205 4.350 -0.006 0.000 0.195 92 E C -0.124 176.433 176.600 -0.072 0.000 0.992 92 E CA 1.496 57.855 56.400 -0.068 0.000 0.804 92 E CB 0.181 29.877 29.700 -0.007 0.000 0.741 92 E HN 0.633 nan 8.360 nan 0.000 0.458 93 S N 1.784 117.424 115.700 -0.100 0.000 2.567 93 S HA 0.290 4.757 4.470 -0.006 0.000 0.262 93 S C -2.365 172.185 174.600 -0.085 0.000 1.237 93 S CA -1.631 56.526 58.200 -0.071 0.000 1.093 93 S CB 1.032 64.203 63.200 -0.048 0.000 1.095 93 S HN -0.072 nan 8.310 nan 0.000 0.489 94 P HA 0.098 nan 4.420 nan 0.000 0.267 94 P C -0.056 177.227 177.300 -0.027 0.000 1.205 94 P CA 0.008 63.076 63.100 -0.052 0.000 0.765 94 P CB 0.848 32.523 31.700 -0.042 0.000 0.828 95 Q N 0.767 120.566 119.800 -0.002 0.000 2.354 95 Q HA 0.070 4.407 4.340 -0.006 0.000 0.203 95 Q C 0.368 176.366 176.000 -0.003 0.000 0.933 95 Q CA 0.619 56.435 55.803 0.021 0.000 0.901 95 Q CB 0.253 29.034 28.738 0.072 0.000 1.007 95 Q HN 0.449 nan 8.270 nan 0.000 0.495 96 S N 0.820 116.506 115.700 -0.024 0.000 2.499 96 S HA 0.174 4.641 4.470 -0.006 0.000 0.279 96 S C 0.269 174.814 174.600 -0.092 0.000 1.219 96 S CA -0.319 57.809 58.200 -0.120 0.000 1.062 96 S CB 1.263 64.373 63.200 -0.149 0.000 0.978 96 S HN 0.214 nan 8.310 nan 0.000 0.489 97 Q N 1.377 121.110 119.800 -0.112 0.000 2.282 97 Q HA 0.195 4.531 4.340 -0.006 0.000 0.206 97 Q C 1.102 177.047 176.000 -0.093 0.000 0.878 97 Q CA -0.303 55.450 55.803 -0.083 0.000 0.944 97 Q CB 0.546 29.242 28.738 -0.069 0.000 1.100 97 Q HN 0.775 nan 8.270 nan 0.000 0.509 98 G N 0.920 109.641 108.800 -0.132 0.000 2.580 98 G HA2 0.275 4.231 3.960 -0.006 0.000 0.278 98 G HA3 0.275 4.231 3.960 -0.006 0.000 0.278 98 G C -0.647 174.203 174.900 -0.083 0.000 1.212 98 G CA -0.551 44.467 45.100 -0.136 0.000 0.939 98 G HN -0.000 nan 8.290 nan 0.000 0.513 99 K N -0.304 120.051 120.400 -0.075 0.000 2.172 99 K HA 0.240 4.557 4.320 -0.006 0.000 0.276 99 K C -0.530 176.086 176.600 0.027 0.000 1.013 99 K CA -0.531 55.749 56.287 -0.012 0.000 0.913 99 K CB 1.583 34.070 32.500 -0.021 0.000 1.055 99 K HN 0.321 nan 8.250 nan 0.000 0.461 100 F N 2.304 122.217 119.950 -0.061 0.000 2.604 100 F HA -0.067 4.456 4.527 -0.006 0.000 0.393 100 F C 0.615 176.395 175.800 -0.033 0.000 1.043 100 F CA 0.064 58.045 58.000 -0.031 0.000 1.227 100 F CB 0.327 39.322 39.000 -0.008 0.000 1.016 100 F HN 0.655 nan 8.300 nan 0.000 0.556 101 A N 4.577 127.048 122.820 -0.581 0.000 2.574 101 A HA 0.507 4.823 4.320 -0.006 0.000 0.283 101 A C 1.423 178.573 177.584 -0.722 0.000 1.270 101 A CA 0.299 52.033 52.037 -0.504 0.000 0.945 101 A CB -0.873 17.979 19.000 -0.247 0.000 1.127 101 A HN 1.823 nan 8.150 nan 0.000 0.522 102 G N -0.299 107.540 108.800 -1.602 0.000 2.225 102 G HA2 -0.216 3.740 3.960 -0.006 0.000 0.254 102 G HA3 -0.216 3.740 3.960 -0.006 0.000 0.254 102 G C -0.226 174.347 174.900 -0.546 0.000 0.988 102 G CA 0.138 44.627 45.100 -1.018 0.000 0.625 102 G HN 0.502 nan 8.290 nan 0.000 0.527 103 D N 1.796 121.911 120.400 -0.476 0.000 2.383 103 D HA 0.489 5.125 4.640 -0.006 0.000 0.252 103 D C 0.672 176.928 176.300 -0.073 0.000 1.166 103 D CA 0.888 54.712 54.000 -0.295 0.000 0.879 103 D CB 1.029 41.406 40.800 -0.706 0.000 1.164 103 D HN 0.821 nan 8.370 nan 0.000 0.462 104 K N 0.576 120.826 120.400 -0.250 0.000 2.556 104 K HA 0.567 4.883 4.320 -0.006 0.000 0.274 104 K C -1.519 174.819 176.600 -0.436 0.000 0.966 104 K CA -0.864 55.274 56.287 -0.248 0.000 0.865 104 K CB 1.252 33.609 32.500 -0.239 0.000 1.444 104 K HN 0.095 nan 8.250 nan 0.000 0.433 105 F N 0.230 120.144 119.950 -0.060 0.000 2.538 105 F HA 0.454 4.977 4.527 -0.007 0.000 0.325 105 F C 0.037 175.745 175.800 -0.153 0.000 1.066 105 F CA -0.675 57.316 58.000 -0.014 0.000 0.946 105 F CB 2.129 41.159 39.000 0.050 0.000 1.199 105 F HN 0.528 nan 8.300 nan 0.000 0.473 106 H N 1.088 120.320 119.070 0.270 0.000 2.679 106 H HA 0.679 5.231 4.556 -0.007 0.000 0.367 106 H C -1.011 174.410 175.328 0.154 0.000 1.162 106 H CA -0.879 55.272 56.048 0.173 0.000 1.181 106 H CB 2.258 32.105 29.762 0.141 0.000 1.693 106 H HN 0.365 nan 8.280 nan 0.000 0.538 107 I N 1.694 122.445 120.570 0.303 0.000 2.418 107 I HA 0.239 4.406 4.170 -0.006 0.000 0.287 107 I C -0.616 175.642 176.117 0.235 0.000 1.008 107 I CA -0.381 61.006 61.300 0.145 0.000 1.104 107 I CB 1.782 39.703 38.000 -0.132 0.000 1.264 107 I HN 0.438 nan 8.210 nan 0.000 0.438 108 S N 5.769 121.576 115.700 0.179 0.000 2.456 108 S HA 0.691 5.157 4.470 -0.006 0.000 0.316 108 S C -0.304 174.415 174.600 0.197 0.000 1.089 108 S CA -0.675 57.626 58.200 0.167 0.000 1.101 108 S CB 1.766 65.023 63.200 0.095 0.000 0.995 108 S HN 0.472 nan 8.310 nan 0.000 0.468 109 V N 1.257 121.283 119.914 0.187 0.000 3.102 109 V HA 0.718 4.835 4.120 -0.006 0.000 0.312 109 V C -0.426 175.734 176.094 0.110 0.000 1.135 109 V CA -1.424 60.983 62.300 0.179 0.000 1.022 109 V CB 1.350 33.257 31.823 0.140 0.000 1.056 109 V HN 0.640 nan 8.190 nan 0.000 0.436 110 L N 2.378 123.654 121.223 0.088 0.000 2.540 110 L HA 0.302 4.639 4.340 -0.006 0.000 0.276 110 L C 1.983 178.873 176.870 0.032 0.000 1.212 110 L CA 0.966 55.836 54.840 0.050 0.000 0.893 110 L CB -0.023 42.060 42.059 0.040 0.000 1.138 110 L HN 0.958 nan 8.230 nan 0.000 0.491 111 R N 2.525 123.036 120.500 0.018 0.000 2.113 111 R HA -0.240 4.096 4.340 -0.006 0.000 0.244 111 R C 1.234 177.521 176.300 -0.021 0.000 1.142 111 R CA 2.374 58.473 56.100 -0.002 0.000 0.953 111 R CB -0.244 30.054 30.300 -0.004 0.000 0.860 111 R HN 0.948 nan 8.270 nan 0.000 0.438 112 D N -0.425 119.967 120.400 -0.013 0.000 2.378 112 D HA -0.089 4.548 4.640 -0.006 0.000 0.222 112 D C 1.138 177.421 176.300 -0.029 0.000 0.980 112 D CA 0.895 54.883 54.000 -0.020 0.000 0.907 112 D CB 0.149 40.944 40.800 -0.008 0.000 0.899 112 D HN 0.355 nan 8.370 nan 0.000 0.527 113 M N -0.949 118.638 119.600 -0.022 0.000 2.404 113 M HA 0.090 4.566 4.480 -0.006 0.000 0.271 113 M C 1.392 177.670 176.300 -0.035 0.000 1.128 113 M CA -0.169 55.118 55.300 -0.022 0.000 0.982 113 M CB 1.247 33.849 32.600 0.003 0.000 1.445 113 M HN -0.137 nan 8.290 nan 0.000 0.495 114 V N 2.095 121.955 119.914 -0.089 0.000 2.287 114 V HA -0.168 3.949 4.120 -0.006 0.000 0.248 114 V C -0.394 175.537 176.094 -0.273 0.000 1.053 114 V CA 2.097 64.308 62.300 -0.148 0.000 1.027 114 V CB -1.751 29.886 31.823 -0.309 0.000 0.646 114 V HN 0.318 nan 8.190 nan 0.000 0.447 115 P HA -0.227 nan 4.420 nan 0.000 0.217 115 P C 1.677 178.991 177.300 0.024 0.000 1.150 115 P CA 1.694 64.606 63.100 -0.313 0.000 0.832 115 P CB -0.019 31.583 31.700 -0.164 0.000 0.787 116 Q N 0.124 119.924 119.800 -0.001 0.000 2.079 116 Q HA -0.129 4.207 4.340 -0.006 0.000 0.200 116 Q C 2.178 178.187 176.000 0.016 0.000 0.974 116 Q CA 1.834 57.648 55.803 0.019 0.000 0.840 116 Q CB -0.593 28.139 28.738 -0.010 0.000 0.898 116 Q HN 0.093 nan 8.270 nan 0.000 0.430 117 A N 0.330 123.162 122.820 0.019 0.000 1.902 117 A HA -0.179 4.137 4.320 -0.006 0.000 0.217 117 A C 1.849 179.455 177.584 0.036 0.000 1.181 117 A CA 1.246 53.262 52.037 -0.036 0.000 0.623 117 A CB -0.966 18.028 19.000 -0.009 0.000 0.818 117 A HN 0.631 nan 8.150 nan 0.000 0.443 118 F N 0.602 120.653 119.950 0.169 0.000 2.075 118 F HA -0.228 4.295 4.527 -0.006 0.000 0.297 118 F C 2.500 178.380 175.800 0.134 0.000 1.113 118 F CA 2.368 60.544 58.000 0.294 0.000 1.218 118 F CB -0.455 38.750 39.000 0.342 0.000 0.984 118 F HN 0.396 nan 8.300 nan 0.000 0.472 119 Q N 0.262 120.162 119.800 0.167 0.000 2.084 119 Q HA -0.194 4.142 4.340 -0.006 0.000 0.202 119 Q C 2.241 178.168 176.000 -0.122 0.000 0.978 119 Q CA 1.667 57.491 55.803 0.035 0.000 0.844 119 Q CB -0.416 28.396 28.738 0.124 0.000 0.898 119 Q HN 0.509 nan 8.270 nan 0.000 0.426 120 A N 0.540 123.280 122.820 -0.133 0.000 1.933 120 A HA -0.107 4.210 4.320 -0.006 0.000 0.218 120 A C 1.873 179.287 177.584 -0.283 0.000 1.175 120 A CA 1.184 53.107 52.037 -0.191 0.000 0.628 120 A CB -0.400 18.479 19.000 -0.202 0.000 0.814 120 A HN 0.467 nan 8.150 nan 0.000 0.444 121 L N 0.336 121.332 121.223 -0.378 0.000 2.567 121 L HA -0.019 4.318 4.340 -0.006 0.000 0.225 121 L C 2.613 179.198 176.870 -0.475 0.000 1.119 121 L CA 0.743 55.291 54.840 -0.487 0.000 0.871 121 L CB -0.257 41.416 42.059 -0.643 0.000 1.036 121 L HN 0.544 nan 8.230 nan 0.000 0.459 122 S N 0.542 115.969 115.700 -0.456 0.000 2.374 122 S HA -0.192 4.274 4.470 -0.006 0.000 0.227 122 S C 2.122 176.686 174.600 -0.061 0.000 1.037 122 S CA 1.366 59.375 58.200 -0.320 0.000 1.024 122 S CB -1.150 61.861 63.200 -0.315 0.000 0.861 122 S HN 0.434 nan 8.310 nan 0.000 0.456 123 G N 1.744 110.481 108.800 -0.105 0.000 2.440 123 G HA2 -0.069 3.887 3.960 -0.006 0.000 0.218 123 G HA3 -0.069 3.887 3.960 -0.006 0.000 0.218 123 G C 1.473 176.359 174.900 -0.023 0.000 1.154 123 G CA 1.049 46.128 45.100 -0.035 0.000 0.767 123 G HN 0.522 nan 8.290 nan 0.000 0.552 124 L N -0.298 120.842 121.223 -0.139 0.000 2.095 124 L HA 0.143 4.479 4.340 -0.006 0.000 0.204 124 L C 2.810 179.653 176.870 -0.045 0.000 1.080 124 L CA 0.297 55.069 54.840 -0.114 0.000 0.759 124 L CB -0.334 41.478 42.059 -0.412 0.000 0.914 124 L HN 0.140 nan 8.230 nan 0.000 0.439 125 L N -1.301 119.733 121.223 -0.316 0.000 2.191 125 L HA -0.178 4.158 4.340 -0.006 0.000 0.212 125 L C 1.624 178.078 176.870 -0.693 0.000 1.103 125 L CA 1.292 55.725 54.840 -0.678 0.000 0.769 125 L CB -0.226 41.024 42.059 -1.348 0.000 0.908 125 L HN 0.203 nan 8.230 nan 0.000 0.438 126 F N -1.421 118.356 119.950 -0.288 0.000 2.653 126 F HA 0.153 4.676 4.527 -0.006 0.000 0.304 126 F C 1.505 177.356 175.800 0.085 0.000 1.092 126 F CA -0.334 57.517 58.000 -0.248 0.000 1.279 126 F CB 0.256 39.207 39.000 -0.081 0.000 1.044 126 F HN -0.171 nan 8.300 nan 0.000 0.564 127 S N 1.332 117.162 115.700 0.218 0.000 2.560 127 S HA -0.048 4.419 4.470 -0.006 0.000 0.284 127 S C 1.565 176.354 174.600 0.315 0.000 1.327 127 S CA -0.297 58.054 58.200 0.253 0.000 1.055 127 S CB 0.519 63.853 63.200 0.223 0.000 0.868 127 S HN 0.632 nan 8.310 nan 0.000 0.506 128 E N 2.510 122.873 120.200 0.272 0.000 2.338 128 E HA -0.143 4.203 4.350 -0.006 0.000 0.197 128 E C 0.233 176.956 176.600 0.205 0.000 1.007 128 E CA 1.062 57.603 56.400 0.234 0.000 0.849 128 E CB -0.065 29.742 29.700 0.177 0.000 0.774 128 E HN 0.655 nan 8.360 nan 0.000 0.506 129 D N 0.964 121.504 120.400 0.234 0.000 2.360 129 D HA 0.004 4.640 4.640 -0.006 0.000 0.210 129 D C 0.326 176.791 176.300 0.275 0.000 1.047 129 D CA 0.164 54.316 54.000 0.254 0.000 0.854 129 D CB 0.441 41.412 40.800 0.284 0.000 0.936 129 D HN 0.048 nan 8.370 nan 0.000 0.514 130 S N 1.805 117.574 115.700 0.115 0.000 2.552 130 S HA 0.047 4.514 4.470 -0.006 0.000 0.289 130 S C -1.716 172.749 174.600 -0.226 0.000 1.304 130 S CA -0.949 57.033 58.200 -0.364 0.000 1.063 130 S CB 1.328 64.295 63.200 -0.388 0.000 0.848 130 S HN -0.111 nan 8.310 nan 0.000 0.499 131 P HA 0.125 nan 4.420 nan 0.000 0.245 131 P C -0.481 176.884 177.300 0.108 0.000 1.206 131 P CA 0.129 63.212 63.100 -0.027 0.000 0.781 131 P CB 0.069 31.624 31.700 -0.242 0.000 0.994 132 V N 1.946 121.809 119.914 -0.084 0.000 2.353 132 V HA 0.092 4.208 4.120 -0.006 0.000 0.264 132 V C 1.069 177.372 176.094 0.348 0.000 1.049 132 V CA 0.147 62.547 62.300 0.167 0.000 0.896 132 V CB 0.703 32.593 31.823 0.113 0.000 1.025 132 V HN -0.024 nan 8.190 nan 0.000 0.475 133 D N 3.012 123.605 120.400 0.322 0.000 2.234 133 D HA 0.006 4.642 4.640 -0.006 0.000 0.205 133 D C 0.859 177.350 176.300 0.319 0.000 0.962 133 D CA 1.091 55.241 54.000 0.249 0.000 0.855 133 D CB 0.604 41.472 40.800 0.113 0.000 0.951 133 D HN 0.527 nan 8.370 nan 0.000 0.500 134 K N 0.143 120.766 120.400 0.372 0.000 2.468 134 K HA 0.335 4.651 4.320 -0.006 0.000 0.252 134 K C -1.479 175.467 176.600 0.577 0.000 0.932 134 K CA -0.828 55.641 56.287 0.303 0.000 0.794 134 K CB 2.062 34.591 32.500 0.049 0.000 1.241 134 K HN -0.051 nan 8.250 nan 0.000 0.428 135 W N 1.971 123.459 121.300 0.313 0.000 2.923 135 W HA 0.526 5.183 4.660 -0.005 0.000 0.373 135 W C -1.905 174.760 176.519 0.242 0.000 1.205 135 W CA -0.909 56.620 57.345 0.307 0.000 1.180 135 W CB 0.405 29.963 29.460 0.164 0.000 1.477 135 W HN 0.613 nan 8.180 nan 0.000 0.581 136 K N 0.189 120.879 120.400 0.484 0.000 2.575 136 K HA 0.739 5.055 4.320 -0.006 0.000 0.279 136 K C -2.459 174.332 176.600 0.319 0.000 0.969 136 K CA -0.901 55.496 56.287 0.184 0.000 0.868 136 K CB 2.637 35.114 32.500 -0.038 0.000 1.457 136 K HN 0.451 nan 8.250 nan 0.000 0.426 137 V N 0.957 120.982 119.914 0.185 0.000 2.789 137 V HA 0.431 4.547 4.120 -0.006 0.000 0.311 137 V C -1.025 175.125 176.094 0.094 0.000 1.073 137 V CA -0.308 62.020 62.300 0.047 0.000 0.921 137 V CB 2.317 34.129 31.823 -0.017 0.000 1.009 137 V HN 0.941 nan 8.190 nan 0.000 0.426 138 T N 4.336 118.943 114.554 0.088 0.000 2.901 138 T HA 0.124 4.470 4.350 -0.006 0.000 0.301 138 T C -0.239 174.439 174.700 -0.036 0.000 1.012 138 T CA 0.237 62.354 62.100 0.029 0.000 1.135 138 T CB 0.375 69.243 68.868 0.000 0.000 0.936 138 T HN 0.769 nan 8.240 nan 0.000 0.539 139 D N 3.851 124.165 120.400 -0.143 0.000 2.422 139 D HA 0.068 4.704 4.640 -0.006 0.000 0.227 139 D C 1.201 177.463 176.300 -0.062 0.000 1.190 139 D CA -0.522 53.413 54.000 -0.108 0.000 0.905 139 D CB 0.488 41.171 40.800 -0.196 0.000 1.034 139 D HN 0.273 nan 8.370 nan 0.000 0.507 140 M N 2.217 121.853 119.600 0.060 0.000 2.337 140 M HA -0.153 4.324 4.480 -0.006 0.000 0.261 140 M C 1.610 177.903 176.300 -0.012 0.000 1.067 140 M CA 1.007 56.316 55.300 0.014 0.000 1.074 140 M CB -0.735 31.885 32.600 0.033 0.000 1.395 140 M HN 0.532 nan 8.290 nan 0.000 0.431 141 E N 0.629 120.821 120.200 -0.014 0.000 2.358 141 E HA -0.113 4.233 4.350 -0.006 0.000 0.195 141 E C 1.454 178.022 176.600 -0.053 0.000 1.010 141 E CA 0.642 57.024 56.400 -0.030 0.000 0.856 141 E CB 0.262 29.941 29.700 -0.036 0.000 0.795 141 E HN 0.491 nan 8.360 nan 0.000 0.504 142 K N 0.206 120.558 120.400 -0.081 0.000 2.361 142 K HA 0.077 4.394 4.320 -0.006 0.000 0.194 142 K C 0.390 176.934 176.600 -0.093 0.000 1.032 142 K CA 0.249 56.480 56.287 -0.093 0.000 1.048 142 K CB 1.252 33.673 32.500 -0.132 0.000 0.842 142 K HN 0.018 nan 8.250 nan 0.000 0.526 143 V N -1.627 118.232 119.914 -0.092 0.000 2.815 143 V HA 0.406 4.523 4.120 -0.006 0.000 0.314 143 V C 0.215 176.280 176.094 -0.049 0.000 1.064 143 V CA -1.245 61.007 62.300 -0.081 0.000 0.952 143 V CB 1.883 33.643 31.823 -0.106 0.000 1.020 143 V HN -0.268 nan 8.190 nan 0.000 0.439 144 V N 4.049 123.941 119.914 -0.036 0.000 2.529 144 V HA 0.033 4.149 4.120 -0.006 0.000 0.292 144 V C 1.625 177.708 176.094 -0.019 0.000 1.028 144 V CA 0.472 62.758 62.300 -0.022 0.000 1.074 144 V CB 0.343 32.157 31.823 -0.015 0.000 0.958 144 V HN 1.081 nan 8.190 nan 0.000 0.481 145 Q N 2.572 122.363 119.800 -0.015 0.000 2.152 145 Q HA -0.282 4.054 4.340 -0.006 0.000 0.206 145 Q C 2.069 178.066 176.000 -0.006 0.000 0.985 145 Q CA 2.018 57.815 55.803 -0.011 0.000 0.863 145 Q CB -0.042 28.691 28.738 -0.008 0.000 0.904 145 Q HN 0.805 nan 8.270 nan 0.000 0.422 146 Q N -0.154 119.644 119.800 -0.005 0.000 2.311 146 Q HA 0.059 4.396 4.340 -0.006 0.000 0.203 146 Q C 0.044 176.044 176.000 0.001 0.000 0.954 146 Q CA 0.208 56.011 55.803 -0.001 0.000 0.885 146 Q CB 0.209 28.947 28.738 0.000 0.000 0.963 146 Q HN 0.303 nan 8.270 nan 0.000 0.471 147 A N 0.536 123.355 122.820 -0.002 0.000 2.425 147 A HA 0.062 4.378 4.320 -0.006 0.000 0.242 147 A C 0.714 178.300 177.584 0.003 0.000 1.077 147 A CA -0.197 51.840 52.037 0.000 0.000 0.781 147 A CB 0.384 19.381 19.000 -0.004 0.000 1.020 147 A HN 0.363 nan 8.150 nan 0.000 0.494 148 R N 0.521 121.026 120.500 0.008 0.000 2.152 148 R HA -0.134 4.202 4.340 -0.006 0.000 0.232 148 R C 1.870 178.176 176.300 0.009 0.000 1.117 148 R CA 1.580 57.686 56.100 0.010 0.000 0.981 148 R CB -0.586 29.722 30.300 0.013 0.000 0.870 148 R HN 0.793 nan 8.270 nan 0.000 0.451 149 V N -2.325 117.595 119.914 0.010 0.000 2.720 149 V HA -0.146 3.970 4.120 -0.006 0.000 0.256 149 V C 1.707 177.802 176.094 0.003 0.000 1.082 149 V CA 1.866 64.176 62.300 0.015 0.000 1.101 149 V CB -0.271 31.553 31.823 0.003 0.000 0.693 149 V HN 0.086 nan 8.190 nan 0.000 0.479 150 S N 0.170 115.866 115.700 -0.006 0.000 2.503 150 S HA 0.347 4.813 4.470 -0.006 0.000 0.217 150 S C 1.607 176.209 174.600 0.003 0.000 0.999 150 S CA 0.555 58.749 58.200 -0.010 0.000 0.914 150 S CB -0.050 63.141 63.200 -0.015 0.000 0.782 150 S HN 0.582 nan 8.310 nan 0.000 0.520 151 L N 0.530 121.759 121.223 0.010 0.000 2.477 151 L HA 0.351 4.687 4.340 -0.006 0.000 0.220 151 L C 1.155 178.042 176.870 0.029 0.000 1.106 151 L CA 0.041 54.891 54.840 0.017 0.000 0.851 151 L CB -0.016 42.052 42.059 0.015 0.000 0.994 151 L HN 0.321 nan 8.230 nan 0.000 0.462 152 G N -2.453 106.366 108.800 0.031 0.000 2.495 152 G HA2 0.446 4.402 3.960 -0.006 0.000 0.294 152 G HA3 0.446 4.402 3.960 -0.006 0.000 0.294 152 G C -0.429 174.493 174.900 0.037 0.000 1.397 152 G CA -0.156 44.971 45.100 0.046 0.000 0.790 152 G HN -0.009 nan 8.290 nan 0.000 0.486 153 A N -1.127 121.722 122.820 0.049 0.000 2.704 153 A HA -0.203 4.114 4.320 -0.006 0.000 0.299 153 A C 1.397 179.041 177.584 0.100 0.000 1.507 153 A CA 2.178 54.213 52.037 -0.004 0.000 0.776 153 A CB -1.725 17.052 19.000 -0.371 0.000 1.027 153 A HN 0.914 nan 8.150 nan 0.000 0.475 154 Q N -1.633 118.278 119.800 0.184 0.000 2.435 154 Q HA 0.340 4.676 4.340 -0.006 0.000 0.207 154 Q C -0.010 175.980 176.000 -0.016 0.000 0.956 154 Q CA 1.109 56.961 55.803 0.083 0.000 0.917 154 Q CB 0.174 28.905 28.738 -0.011 0.000 0.997 154 Q HN 0.822 nan 8.270 nan 0.000 0.497 155 F N -1.122 118.931 119.950 0.170 0.000 2.563 155 F HA 0.531 5.055 4.527 -0.005 0.000 0.316 155 F C -0.122 175.803 175.800 0.207 0.000 1.076 155 F CA -1.009 57.108 58.000 0.195 0.000 0.921 155 F CB 2.237 41.301 39.000 0.107 0.000 1.209 155 F HN -0.450 nan 8.300 nan 0.000 0.462 156 T N 3.846 118.611 114.554 0.351 0.000 2.879 156 T HA 0.613 4.960 4.350 -0.006 0.000 0.290 156 T C -0.875 173.857 174.700 0.054 0.000 0.993 156 T CA -0.572 61.601 62.100 0.122 0.000 0.975 156 T CB 0.988 69.804 68.868 -0.086 0.000 0.981 156 T HN 0.333 nan 8.240 nan 0.000 0.439 157 L N 3.629 124.848 121.223 -0.006 0.000 2.305 157 L HA 0.530 4.867 4.340 -0.006 0.000 0.284 157 L C -1.007 175.871 176.870 0.013 0.000 1.013 157 L CA -1.084 53.840 54.840 0.140 0.000 0.819 157 L CB 0.862 43.067 42.059 0.243 0.000 1.227 157 L HN 0.633 nan 8.230 nan 0.000 0.417 158 Y N 3.728 124.176 120.300 0.247 0.000 2.327 158 Y HA 0.434 4.981 4.550 -0.005 0.000 0.336 158 Y C 0.308 176.388 175.900 0.300 0.000 1.035 158 Y CA -0.634 57.571 58.100 0.176 0.000 1.165 158 Y CB 1.196 39.612 38.460 -0.072 0.000 1.181 158 Y HN 0.298 nan 8.280 nan 0.000 0.494 159 I N 4.519 125.406 120.570 0.529 0.000 2.441 159 I HA 0.418 4.584 4.170 -0.006 0.000 0.295 159 I C -0.534 175.943 176.117 0.600 0.000 0.994 159 I CA -1.253 60.380 61.300 0.556 0.000 1.144 159 I CB 1.732 40.026 38.000 0.489 0.000 1.314 159 I HN 0.650 nan 8.210 nan 0.000 0.445 160 K N 6.074 126.790 120.400 0.526 0.000 2.523 160 K HA 0.596 4.912 4.320 -0.006 0.000 0.257 160 K C -3.157 173.461 176.600 0.030 0.000 0.932 160 K CA -1.636 54.836 56.287 0.309 0.000 0.812 160 K CB 2.498 35.169 32.500 0.285 0.000 1.326 160 K HN 0.150 nan 8.250 nan 0.000 0.433 161 P HA -0.145 nan 4.420 nan 0.000 0.263 161 P C -0.145 176.849 177.300 -0.509 0.000 1.168 161 P CA 0.443 63.114 63.100 -0.716 0.000 0.759 161 P CB 0.584 31.782 31.700 -0.836 0.000 0.782 162 D N 2.367 122.366 120.400 -0.669 0.000 2.183 162 D HA -0.122 4.514 4.640 -0.006 0.000 0.203 162 D C 0.313 176.457 176.300 -0.261 0.000 0.969 162 D CA 1.024 54.684 54.000 -0.566 0.000 0.842 162 D CB -0.053 40.348 40.800 -0.665 0.000 0.957 162 D HN 0.489 nan 8.370 nan 0.000 0.484 163 Q N 0.460 120.135 119.800 -0.208 0.000 2.259 163 Q HA 0.136 4.472 4.340 -0.006 0.000 0.246 163 Q C 0.895 176.816 176.000 -0.132 0.000 0.920 163 Q CA -0.314 55.409 55.803 -0.134 0.000 0.895 163 Q CB 1.977 30.650 28.738 -0.109 0.000 1.220 163 Q HN 0.138 nan 8.270 nan 0.000 0.439 164 E N 1.820 121.965 120.200 -0.092 0.000 2.160 164 E HA -0.253 4.094 4.350 -0.006 0.000 0.195 164 E C 0.891 177.441 176.600 -0.083 0.000 0.991 164 E CA 1.538 57.891 56.400 -0.078 0.000 0.810 164 E CB 0.138 29.806 29.700 -0.053 0.000 0.742 164 E HN 0.640 nan 8.360 nan 0.000 0.466 165 N N -0.161 118.485 118.700 -0.090 0.000 2.501 165 N HA -0.040 4.697 4.740 -0.006 0.000 0.195 165 N C -0.218 175.218 175.510 -0.123 0.000 1.213 165 N CA 0.855 53.851 53.050 -0.090 0.000 0.864 165 N CB 0.289 38.726 38.487 -0.082 0.000 0.999 165 N HN -0.059 nan 8.380 nan 0.000 0.454 166 S N -1.247 114.361 115.700 -0.153 0.000 3.561 166 S HA -0.197 4.269 4.470 -0.006 0.000 0.318 166 S C -0.542 173.893 174.600 -0.274 0.000 1.181 166 S CA 0.591 58.668 58.200 -0.204 0.000 0.916 166 S CB -1.739 61.370 63.200 -0.152 0.000 0.966 166 S HN 0.716 nan 8.310 nan 0.000 0.550 167 Q N -0.501 119.128 119.800 -0.286 0.000 2.274 167 Q HA 0.538 4.874 4.340 -0.006 0.000 0.260 167 Q C -0.560 175.302 176.000 -0.230 0.000 0.974 167 Q CA -0.594 54.994 55.803 -0.358 0.000 0.876 167 Q CB 1.040 29.388 28.738 -0.649 0.000 1.297 167 Q HN 0.454 nan 8.270 nan 0.000 0.446 168 Y N 0.938 121.258 120.300 0.033 0.000 2.359 168 Y HA 0.086 4.633 4.550 -0.005 0.000 0.330 168 Y C 0.931 176.958 175.900 0.212 0.000 1.143 168 Y CA -0.165 58.049 58.100 0.191 0.000 1.318 168 Y CB 0.998 39.690 38.460 0.388 0.000 1.234 168 Y HN 0.548 nan 8.280 nan 0.000 0.522 169 S N 1.361 117.299 115.700 0.397 0.000 2.617 169 S HA 0.570 5.036 4.470 -0.006 0.000 0.283 169 S C 0.930 175.735 174.600 0.341 0.000 1.189 169 S CA -0.443 57.940 58.200 0.305 0.000 1.036 169 S CB 1.703 65.040 63.200 0.228 0.000 1.014 169 S HN 0.853 nan 8.310 nan 0.000 0.522 170 A N 2.399 125.366 122.820 0.245 0.000 1.908 170 A HA -0.077 4.239 4.320 -0.006 0.000 0.218 170 A C 2.429 180.129 177.584 0.192 0.000 1.181 170 A CA 2.132 54.281 52.037 0.186 0.000 0.627 170 A CB -1.720 17.344 19.000 0.107 0.000 0.818 170 A HN 1.386 nan 8.150 nan 0.000 0.445 171 S N -1.141 114.676 115.700 0.196 0.000 2.382 171 S HA -0.191 4.276 4.470 -0.006 0.000 0.228 171 S C 1.828 176.591 174.600 0.270 0.000 1.027 171 S CA 1.489 59.813 58.200 0.208 0.000 0.991 171 S CB -0.748 62.555 63.200 0.173 0.000 0.823 171 S HN 0.557 nan 8.310 nan 0.000 0.469 172 F N 2.296 122.356 119.950 0.184 0.000 2.146 172 F HA 0.188 4.712 4.527 -0.005 0.000 0.298 172 F C 1.940 177.864 175.800 0.207 0.000 1.096 172 F CA 0.864 58.988 58.000 0.206 0.000 1.275 172 F CB -0.344 38.808 39.000 0.253 0.000 1.008 172 F HN 0.130 nan 8.300 nan 0.000 0.480 173 L N -0.466 120.881 121.223 0.208 0.000 2.046 173 L HA -0.268 4.068 4.340 -0.006 0.000 0.208 173 L C 2.750 179.601 176.870 -0.032 0.000 1.077 173 L CA 1.805 56.662 54.840 0.028 0.000 0.747 173 L CB -1.133 40.964 42.059 0.063 0.000 0.896 173 L HN 0.319 nan 8.230 nan 0.000 0.432 174 H N 0.811 119.857 119.070 -0.040 0.000 2.321 174 H HA -0.231 4.321 4.556 -0.007 0.000 0.300 174 H C 2.310 177.620 175.328 -0.030 0.000 1.087 174 H CA 2.020 58.042 56.048 -0.043 0.000 1.319 174 H CB 0.237 29.985 29.762 -0.023 0.000 1.379 174 H HN 0.216 nan 8.280 nan 0.000 0.501 175 K N -0.184 120.134 120.400 -0.136 0.000 2.063 175 K HA -0.114 4.202 4.320 -0.006 0.000 0.208 175 K C 2.185 178.725 176.600 -0.100 0.000 1.048 175 K CA 1.840 58.051 56.287 -0.126 0.000 0.928 175 K CB 0.047 32.526 32.500 -0.036 0.000 0.713 175 K HN 0.238 nan 8.250 nan 0.000 0.442 176 T N 0.432 114.814 114.554 -0.286 0.000 2.708 176 T HA -0.150 4.197 4.350 -0.006 0.000 0.266 176 T C 1.808 176.435 174.700 -0.121 0.000 1.037 176 T CA 1.478 63.443 62.100 -0.226 0.000 1.146 176 T CB -0.183 68.533 68.868 -0.253 0.000 0.865 176 T HN 0.339 nan 8.240 nan 0.000 0.435 177 R N 0.652 121.069 120.500 -0.139 0.000 2.081 177 R HA -0.082 4.254 4.340 -0.006 0.000 0.235 177 R C 2.524 178.738 176.300 -0.144 0.000 1.131 177 R CA 1.179 57.201 56.100 -0.131 0.000 0.960 177 R CB -0.111 30.139 30.300 -0.084 0.000 0.856 177 R HN 0.319 nan 8.270 nan 0.000 0.436 178 Q N -0.271 119.443 119.800 -0.142 0.000 2.084 178 Q HA -0.206 4.130 4.340 -0.006 0.000 0.202 178 Q C 1.925 177.921 176.000 -0.006 0.000 0.978 178 Q CA 1.450 57.214 55.803 -0.065 0.000 0.844 178 Q CB -0.342 28.339 28.738 -0.094 0.000 0.898 178 Q HN 0.323 nan 8.270 nan 0.000 0.426 179 F N 1.274 121.084 119.950 -0.234 0.000 2.046 179 F HA -0.239 4.285 4.527 -0.005 0.000 0.297 179 F C 2.100 177.557 175.800 -0.573 0.000 1.123 179 F CA 1.002 58.602 58.000 -0.667 0.000 1.199 179 F CB -0.433 38.148 39.000 -0.698 0.000 0.972 179 F HN -0.039 nan 8.300 nan 0.000 0.474 180 I N 0.958 121.232 120.570 -0.492 0.000 2.194 180 I HA -0.305 3.862 4.170 -0.006 0.000 0.246 180 I C 2.304 178.028 176.117 -0.656 0.000 1.093 180 I CA 1.635 62.495 61.300 -0.734 0.000 1.355 180 I CB -0.857 36.581 38.000 -0.937 0.000 1.046 180 I HN 0.274 nan 8.210 nan 0.000 0.413 181 E N -1.131 118.805 120.200 -0.441 0.000 2.204 181 E HA -0.187 4.159 4.350 -0.006 0.000 0.194 181 E C 2.345 178.758 176.600 -0.313 0.000 0.989 181 E CA 1.230 57.448 56.400 -0.303 0.000 0.824 181 E CB -0.244 29.373 29.700 -0.138 0.000 0.756 181 E HN 0.492 nan 8.360 nan 0.000 0.477 182 C N 0.627 119.696 119.300 -0.386 0.000 2.435 182 C HA -0.048 4.408 4.460 -0.006 0.000 0.279 182 C C 2.493 177.174 174.990 -0.515 0.000 1.321 182 C CA 0.380 59.161 59.018 -0.395 0.000 1.752 182 C CB -0.761 26.721 27.740 -0.431 0.000 1.959 182 C HN 0.401 nan 8.230 nan 0.000 0.500 183 L N 0.227 121.031 121.223 -0.698 0.000 2.056 183 L HA -0.110 4.226 4.340 -0.006 0.000 0.207 183 L C 2.790 179.336 176.870 -0.540 0.000 1.078 183 L CA 1.280 55.695 54.840 -0.708 0.000 0.749 183 L CB -0.817 40.739 42.059 -0.837 0.000 0.901 183 L HN 0.307 nan 8.230 nan 0.000 0.433 184 E N 0.499 120.437 120.200 -0.437 0.000 2.038 184 E HA -0.214 4.132 4.350 -0.006 0.000 0.195 184 E C 2.401 178.897 176.600 -0.174 0.000 1.000 184 E CA 1.917 58.179 56.400 -0.230 0.000 0.803 184 E CB -0.258 29.349 29.700 -0.156 0.000 0.750 184 E HN 0.556 nan 8.360 nan 0.000 0.448 185 S N 1.032 116.621 115.700 -0.185 0.000 2.368 185 S HA -0.187 4.280 4.470 -0.006 0.000 0.225 185 S C 2.035 176.529 174.600 -0.177 0.000 1.030 185 S CA 1.333 59.452 58.200 -0.135 0.000 0.999 185 S CB -0.256 62.873 63.200 -0.120 0.000 0.844 185 S HN 0.017 nan 8.310 nan 0.000 0.459 186 R N 1.632 121.976 120.500 -0.261 0.000 2.081 186 R HA 0.148 4.484 4.340 -0.006 0.000 0.235 186 R C 2.220 178.343 176.300 -0.296 0.000 1.131 186 R CA 1.558 57.496 56.100 -0.270 0.000 0.960 186 R CB -1.179 28.920 30.300 -0.335 0.000 0.856 186 R HN 0.554 nan 8.270 nan 0.000 0.436 187 L N 0.207 121.170 121.223 -0.433 0.000 2.017 187 L HA -0.168 4.168 4.340 -0.006 0.000 0.208 187 L C 2.470 179.149 176.870 -0.318 0.000 1.073 187 L CA 1.775 56.272 54.840 -0.571 0.000 0.745 187 L CB -0.669 40.639 42.059 -1.252 0.000 0.894 187 L HN 0.379 nan 8.230 nan 0.000 0.432 188 S N -0.936 114.686 115.700 -0.130 0.000 2.382 188 S HA -0.163 4.303 4.470 -0.006 0.000 0.228 188 S C 1.781 176.376 174.600 -0.008 0.000 1.027 188 S CA 0.867 59.109 58.200 0.070 0.000 0.991 188 S CB -0.343 62.930 63.200 0.121 0.000 0.823 188 S HN 0.361 nan 8.310 nan 0.000 0.469 189 E N 1.812 121.975 120.200 -0.061 0.000 2.204 189 E HA 0.033 4.379 4.350 -0.006 0.000 0.194 189 E C 1.232 177.795 176.600 -0.060 0.000 0.989 189 E CA 0.468 56.834 56.400 -0.057 0.000 0.824 189 E CB -0.449 29.206 29.700 -0.075 0.000 0.756 189 E HN 0.606 nan 8.360 nan 0.000 0.477 190 N N -0.062 118.586 118.700 -0.086 0.000 2.322 190 N HA -0.002 4.734 4.740 -0.006 0.000 0.194 190 N C 0.715 176.196 175.510 -0.049 0.000 1.126 190 N CA 0.664 53.667 53.050 -0.078 0.000 0.845 190 N CB 0.859 39.276 38.487 -0.115 0.000 0.976 190 N HN 0.183 nan 8.380 nan 0.000 0.475 191 G N 0.906 109.691 108.800 -0.025 0.000 2.179 191 G HA2 -0.273 3.684 3.960 -0.006 0.000 0.257 191 G HA3 -0.273 3.684 3.960 -0.006 0.000 0.257 191 G C 0.211 175.124 174.900 0.023 0.000 1.010 191 G CA 0.180 45.284 45.100 0.007 0.000 0.736 191 G HN 0.176 nan 8.290 nan 0.000 0.513 192 V N 0.945 120.863 119.914 0.006 0.000 2.655 192 V HA 0.304 4.420 4.120 -0.006 0.000 0.300 192 V C 1.268 177.474 176.094 0.186 0.000 1.044 192 V CA 0.118 62.434 62.300 0.027 0.000 1.095 192 V CB 1.133 32.881 31.823 -0.124 0.000 0.952 192 V HN 0.331 nan 8.190 nan 0.000 0.485 193 I N 4.142 124.801 120.570 0.148 0.000 2.396 193 I HA 0.263 4.429 4.170 -0.006 0.000 0.292 193 I C 0.836 177.061 176.117 0.180 0.000 0.999 193 I CA -0.107 61.275 61.300 0.136 0.000 1.310 193 I CB 1.621 39.657 38.000 0.061 0.000 1.404 193 I HN 0.782 nan 8.210 nan 0.000 0.496 194 S N 3.968 119.702 115.700 0.057 0.000 2.573 194 S HA 0.394 4.860 4.470 -0.006 0.000 0.277 194 S C 0.334 174.951 174.600 0.029 0.000 1.346 194 S CA -0.488 57.699 58.200 -0.021 0.000 1.034 194 S CB 1.257 64.294 63.200 -0.272 0.000 0.879 194 S HN 0.793 nan 8.310 nan 0.000 0.528 195 G N 0.237 109.069 108.800 0.054 0.000 2.782 195 G HA2 0.430 4.387 3.960 -0.006 0.000 0.201 195 G HA3 0.430 4.387 3.960 -0.006 0.000 0.201 195 G C -0.925 173.987 174.900 0.020 0.000 1.374 195 G CA -0.813 44.315 45.100 0.046 0.000 1.039 195 G HN 0.812 nan 8.290 nan 0.000 0.576 196 Q N -0.653 119.163 119.800 0.026 0.000 2.368 196 Q HA 0.373 4.709 4.340 -0.006 0.000 0.256 196 Q C -0.236 175.780 176.000 0.026 0.000 0.980 196 Q CA -0.711 55.105 55.803 0.022 0.000 0.887 196 Q CB 0.997 29.749 28.738 0.023 0.000 1.221 196 Q HN 0.589 nan 8.270 nan 0.000 0.458 197 C N 6.748 126.063 119.300 0.024 0.000 2.657 197 C HA 0.382 4.838 4.460 -0.006 0.000 0.420 197 C C -1.946 173.082 174.990 0.063 0.000 1.323 197 C CA -1.283 57.761 59.018 0.044 0.000 1.894 197 C CB -0.126 27.638 27.740 0.040 0.000 2.681 197 C HN 0.662 nan 8.230 nan 0.000 0.613 198 P HA 0.143 nan 4.420 nan 0.000 0.271 198 P C 0.184 177.531 177.300 0.079 0.000 1.216 198 P CA 0.350 63.478 63.100 0.048 0.000 0.776 198 P CB 0.454 32.161 31.700 0.012 0.000 0.881 199 E N 0.922 121.158 120.200 0.060 0.000 2.333 199 E HA -0.117 4.229 4.350 -0.006 0.000 0.198 199 E C 1.557 178.191 176.600 0.057 0.000 1.007 199 E CA 1.320 57.755 56.400 0.059 0.000 0.845 199 E CB -0.087 29.638 29.700 0.042 0.000 0.766 199 E HN 0.535 nan 8.360 nan 0.000 0.507 200 S N 0.187 115.924 115.700 0.061 0.000 2.528 200 S HA -0.013 4.453 4.470 -0.006 0.000 0.219 200 S C 0.440 175.074 174.600 0.056 0.000 0.985 200 S CA -0.030 58.202 58.200 0.052 0.000 0.914 200 S CB 0.214 63.448 63.200 0.056 0.000 0.776 200 S HN -0.023 nan 8.310 nan 0.000 0.526 201 D N 1.326 121.787 120.400 0.103 0.000 2.437 201 D HA 0.635 5.271 4.640 -0.006 0.000 0.259 201 D C -0.123 176.260 176.300 0.137 0.000 1.118 201 D CA -0.437 53.642 54.000 0.132 0.000 1.017 201 D CB 1.799 42.746 40.800 0.245 0.000 1.120 201 D HN 0.242 nan 8.370 nan 0.000 0.541 202 V N -1.973 118.031 119.914 0.151 0.000 3.040 202 V HA 0.826 4.942 4.120 -0.006 0.000 0.312 202 V C -0.919 175.363 176.094 0.312 0.000 1.115 202 V CA -0.780 61.569 62.300 0.081 0.000 0.998 202 V CB 2.209 33.895 31.823 -0.230 0.000 1.042 202 V HN 0.853 nan 8.190 nan 0.000 0.433 203 H N 0.949 120.128 119.070 0.182 0.000 3.068 203 H HA 0.670 5.222 4.556 -0.007 0.000 0.342 203 H C -3.372 172.000 175.328 0.074 0.000 1.284 203 H CA -1.373 54.837 56.048 0.270 0.000 1.181 203 H CB 1.566 31.577 29.762 0.414 0.000 1.898 203 H HN 0.654 nan 8.280 nan 0.000 0.540 204 P HA 0.104 nan 4.420 nan 0.000 0.278 204 P C 0.771 178.009 177.300 -0.104 0.000 1.266 204 P CA -0.387 62.549 63.100 -0.274 0.000 0.807 204 P CB 1.966 33.354 31.700 -0.519 0.000 1.094 205 E N 1.108 121.253 120.200 -0.091 0.000 2.160 205 E HA -0.183 4.163 4.350 -0.006 0.000 0.195 205 E C 1.239 177.880 176.600 0.070 0.000 0.991 205 E CA 1.311 57.713 56.400 0.003 0.000 0.810 205 E CB -0.262 29.424 29.700 -0.024 0.000 0.742 205 E HN 0.461 nan 8.360 nan 0.000 0.466 206 N N -0.625 118.098 118.700 0.038 0.000 2.521 206 N HA -0.128 4.609 4.740 -0.006 0.000 0.188 206 N C -0.158 175.533 175.510 0.303 0.000 1.146 206 N CA 0.276 53.395 53.050 0.114 0.000 0.893 206 N CB -0.372 38.161 38.487 0.078 0.000 0.975 206 N HN 0.004 nan 8.380 nan 0.000 0.451 207 W N 1.863 123.219 121.300 0.092 0.000 2.291 207 W HA 0.434 5.091 4.660 -0.004 0.000 0.312 207 W C 0.799 177.304 176.519 -0.023 0.000 1.061 207 W CA -1.218 56.167 57.345 0.067 0.000 1.296 207 W CB 1.197 30.744 29.460 0.145 0.000 1.223 207 W HN -0.121 nan 8.180 nan 0.000 0.421 208 K N 2.044 122.451 120.400 0.012 0.000 2.356 208 K HA 0.025 4.342 4.320 -0.006 0.000 0.195 208 K C 0.576 176.799 176.600 -0.629 0.000 1.037 208 K CA 0.875 56.934 56.287 -0.380 0.000 1.014 208 K CB 0.357 32.465 32.500 -0.653 0.000 0.815 208 K HN 0.485 nan 8.250 nan 0.000 0.507 209 Y N -0.513 119.749 120.300 -0.063 0.000 2.652 209 Y HA 0.216 4.764 4.550 -0.004 0.000 0.274 209 Y C 0.810 176.656 175.900 -0.090 0.000 1.148 209 Y CA -0.680 57.358 58.100 -0.103 0.000 1.219 209 Y CB 0.421 38.785 38.460 -0.161 0.000 1.337 209 Y HN -0.251 nan 8.280 nan 0.000 0.490 210 L N 2.081 123.332 121.223 0.047 0.000 2.417 210 L HA 0.374 4.710 4.340 -0.006 0.000 0.268 210 L C 0.360 177.430 176.870 0.334 0.000 1.158 210 L CA 0.222 55.059 54.840 -0.006 0.000 0.819 210 L CB 0.872 42.596 42.059 -0.557 0.000 1.112 210 L HN 0.275 nan 8.230 nan 0.000 0.458 211 S N 2.269 118.246 115.700 0.463 0.000 2.579 211 S HA 0.571 5.037 4.470 -0.006 0.000 0.272 211 S C -1.216 173.819 174.600 0.725 0.000 1.141 211 S CA -0.818 57.772 58.200 0.651 0.000 0.843 211 S CB 2.141 65.589 63.200 0.413 0.000 1.122 211 S HN 0.440 nan 8.310 nan 0.000 0.468 212 Y N 1.364 121.987 120.300 0.539 0.000 2.509 212 Y HA 0.825 5.371 4.550 -0.006 0.000 0.341 212 Y C -0.311 175.640 175.900 0.085 0.000 1.038 212 Y CA -0.796 57.480 58.100 0.294 0.000 1.089 212 Y CB 1.726 40.473 38.460 0.478 0.000 1.241 212 Y HN 1.114 nan 8.280 nan 0.000 0.468 213 R N 3.957 123.904 120.500 -0.922 0.000 2.629 213 R HA 0.357 4.693 4.340 -0.006 0.000 0.266 213 R C -2.360 173.398 176.300 -0.904 0.000 1.051 213 R CA -0.686 54.956 56.100 -0.762 0.000 0.895 213 R CB 1.393 31.525 30.300 -0.280 0.000 1.246 213 R HN 0.787 nan 8.270 nan 0.000 0.459 214 N N 2.253 120.609 118.700 -0.574 0.000 2.594 214 N HA 0.102 4.839 4.740 -0.006 0.000 0.280 214 N C -0.589 174.819 175.510 -0.170 0.000 1.156 214 N CA -0.251 52.591 53.050 -0.347 0.000 0.831 214 N CB 1.610 39.940 38.487 -0.262 0.000 1.379 214 N HN 0.756 nan 8.380 nan 0.000 0.536 215 E N 2.499 122.639 120.200 -0.100 0.000 2.274 215 E HA -0.083 4.263 4.350 -0.006 0.000 0.194 215 E C 1.677 178.257 176.600 -0.034 0.000 0.996 215 E CA 0.211 56.587 56.400 -0.039 0.000 0.840 215 E CB 0.700 30.407 29.700 0.012 0.000 0.772 215 E HN 0.525 nan 8.360 nan 0.000 0.491 216 L N 0.746 121.932 121.223 -0.061 0.000 2.129 216 L HA -0.170 4.167 4.340 -0.006 0.000 0.212 216 L C 1.802 178.649 176.870 -0.039 0.000 1.087 216 L CA 1.543 56.348 54.840 -0.058 0.000 0.757 216 L CB 0.152 42.142 42.059 -0.115 0.000 0.896 216 L HN -0.037 nan 8.230 nan 0.000 0.434 217 R N -1.405 119.072 120.500 -0.038 0.000 2.600 217 R HA 0.226 4.563 4.340 -0.006 0.000 0.392 217 R C -0.049 176.242 176.300 -0.016 0.000 1.032 217 R CA -0.202 55.886 56.100 -0.019 0.000 1.139 217 R CB 0.957 31.254 30.300 -0.006 0.000 1.400 217 R HN 0.083 nan 8.270 nan 0.000 0.566 218 S N 0.771 116.457 115.700 -0.024 0.000 2.448 218 S HA 0.253 4.720 4.470 -0.006 0.000 0.279 218 S C 0.819 175.415 174.600 -0.008 0.000 1.195 218 S CA -0.351 57.837 58.200 -0.020 0.000 1.051 218 S CB 1.170 64.354 63.200 -0.028 0.000 0.948 218 S HN 0.468 nan 8.310 nan 0.000 0.493 219 G N 2.887 111.684 108.800 -0.004 0.000 2.224 219 G HA2 -0.059 3.898 3.960 -0.006 0.000 0.357 219 G HA3 -0.059 3.898 3.960 -0.006 0.000 0.357 219 G C 0.629 175.530 174.900 0.002 0.000 1.436 219 G CA 0.103 45.202 45.100 -0.001 0.000 1.070 219 G HN 0.732 nan 8.290 nan 0.000 0.556 220 R N -0.965 119.537 120.500 0.004 0.000 2.476 220 R HA 0.152 4.489 4.340 -0.006 0.000 0.276 220 R C 1.243 177.547 176.300 0.007 0.000 0.941 220 R CA -0.082 56.022 56.100 0.006 0.000 1.088 220 R CB 0.603 30.907 30.300 0.006 0.000 1.216 220 R HN 0.397 nan 8.270 nan 0.000 0.533 221 D N 0.612 121.015 120.400 0.005 0.000 2.213 221 D HA 0.036 4.673 4.640 -0.006 0.000 0.205 221 D C 1.228 177.532 176.300 0.007 0.000 0.961 221 D CA 1.285 55.289 54.000 0.005 0.000 0.853 221 D CB 0.131 40.933 40.800 0.004 0.000 0.967 221 D HN 0.265 nan 8.370 nan 0.000 0.496 222 G N 0.572 109.376 108.800 0.006 0.000 2.641 222 G HA2 -0.048 3.908 3.960 -0.006 0.000 0.254 222 G HA3 -0.048 3.908 3.960 -0.006 0.000 0.254 222 G C 0.742 175.647 174.900 0.008 0.000 1.315 222 G CA 0.156 45.261 45.100 0.009 0.000 0.907 222 G HN 0.782 nan 8.290 nan 0.000 0.572 223 G N -1.205 107.602 108.800 0.011 0.000 2.594 223 G HA2 -0.098 3.858 3.960 -0.006 0.000 0.297 223 G HA3 -0.098 3.858 3.960 -0.006 0.000 0.297 223 G C 1.066 175.970 174.900 0.008 0.000 1.273 223 G CA 1.794 46.901 45.100 0.011 0.000 0.974 223 G HN 2.115 nan 8.290 nan 0.000 0.552 224 E N 0.014 120.217 120.200 0.005 0.000 2.077 224 E HA -0.023 4.323 4.350 -0.006 0.000 0.193 224 E C 2.875 179.474 176.600 -0.002 0.000 0.989 224 E CA 2.373 58.774 56.400 0.001 0.000 0.800 224 E CB -0.322 29.378 29.700 0.001 0.000 0.746 224 E HN 0.549 nan 8.360 nan 0.000 0.452 225 M N -0.232 119.367 119.600 -0.000 0.000 2.108 225 M HA -0.226 4.250 4.480 -0.006 0.000 0.261 225 M C 2.494 178.792 176.300 -0.004 0.000 1.066 225 M CA 2.015 57.314 55.300 -0.002 0.000 1.107 225 M CB -0.257 32.343 32.600 0.000 0.000 1.356 225 M HN 0.178 nan 8.290 nan 0.000 0.406 226 Q N 0.504 120.302 119.800 -0.003 0.000 2.050 226 Q HA -0.157 4.179 4.340 -0.006 0.000 0.202 226 Q C 1.950 177.941 176.000 -0.014 0.000 0.980 226 Q CA 1.742 57.541 55.803 -0.007 0.000 0.840 226 Q CB 0.051 28.787 28.738 -0.003 0.000 0.898 226 Q HN 0.377 nan 8.270 nan 0.000 0.424 227 R N -0.328 120.164 120.500 -0.015 0.000 2.105 227 R HA -0.188 4.148 4.340 -0.006 0.000 0.239 227 R C 2.350 178.627 176.300 -0.038 0.000 1.135 227 R CA 1.477 57.559 56.100 -0.030 0.000 0.967 227 R CB -0.256 30.031 30.300 -0.020 0.000 0.861 227 R HN 0.254 nan 8.270 nan 0.000 0.442 228 Q N 0.802 120.589 119.800 -0.021 0.000 2.167 228 Q HA -0.038 4.298 4.340 -0.006 0.000 0.202 228 Q C 1.880 177.875 176.000 -0.008 0.000 0.970 228 Q CA 1.864 57.658 55.803 -0.015 0.000 0.855 228 Q CB -0.189 28.544 28.738 -0.008 0.000 0.911 228 Q HN 0.344 nan 8.270 nan 0.000 0.438 229 A N -0.305 122.511 122.820 -0.006 0.000 1.898 229 A HA -0.104 4.212 4.320 -0.006 0.000 0.216 229 A C 1.884 179.478 177.584 0.017 0.000 1.181 229 A CA 1.301 53.340 52.037 0.004 0.000 0.620 229 A CB -0.584 18.417 19.000 0.002 0.000 0.819 229 A HN 0.395 nan 8.150 nan 0.000 0.442 230 L N -0.136 121.086 121.223 -0.000 0.000 2.046 230 L HA -0.125 4.211 4.340 -0.006 0.000 0.208 230 L C 2.565 179.431 176.870 -0.006 0.000 1.077 230 L CA 1.756 56.610 54.840 0.023 0.000 0.747 230 L CB -0.709 41.325 42.059 -0.041 0.000 0.896 230 L HN 0.324 nan 8.230 nan 0.000 0.432 231 R N -0.287 120.167 120.500 -0.077 0.000 2.193 231 R HA -0.137 4.199 4.340 -0.006 0.000 0.229 231 R C 1.651 178.048 176.300 0.160 0.000 1.110 231 R CA 1.050 57.157 56.100 0.011 0.000 0.988 231 R CB -0.275 30.038 30.300 0.022 0.000 0.871 231 R HN 0.546 nan 8.270 nan 0.000 0.458 232 E N 0.501 120.753 120.200 0.086 0.000 2.474 232 E HA -0.036 4.310 4.350 -0.006 0.000 0.194 232 E C -0.143 176.490 176.600 0.055 0.000 1.041 232 E CA -0.101 56.334 56.400 0.058 0.000 0.874 232 E CB 0.252 29.960 29.700 0.014 0.000 0.914 232 E HN 0.120 nan 8.360 nan 0.000 0.498 233 E N 2.448 122.725 120.200 0.129 0.000 2.417 233 E HA -0.033 4.313 4.350 -0.006 0.000 0.261 233 E C -1.500 175.189 176.600 0.149 0.000 1.000 233 E CA -1.688 54.806 56.400 0.157 0.000 0.919 233 E CB 0.830 30.704 29.700 0.291 0.000 0.955 233 E HN -0.094 nan 8.360 nan 0.000 0.455 234 P HA -0.193 nan 4.420 nan 0.000 0.218 234 P C 1.251 178.693 177.300 0.237 0.000 1.148 234 P CA 1.037 64.188 63.100 0.085 0.000 0.822 234 P CB -0.025 31.644 31.700 -0.053 0.000 0.784 235 F N 0.090 120.091 119.950 0.086 0.000 2.102 235 F HA -0.223 4.301 4.527 -0.005 0.000 0.298 235 F C 2.595 178.336 175.800 -0.099 0.000 1.105 235 F CA 1.343 59.340 58.000 -0.005 0.000 1.239 235 F CB -1.030 37.960 39.000 -0.017 0.000 0.991 235 F HN -0.220 nan 8.300 nan 0.000 0.474 236 Y N 1.352 121.535 120.300 -0.196 0.000 2.181 236 Y HA -0.168 4.377 4.550 -0.007 0.000 0.288 236 Y C 2.492 178.279 175.900 -0.190 0.000 1.146 236 Y CA 1.864 59.734 58.100 -0.383 0.000 1.164 236 Y CB -0.515 37.733 38.460 -0.354 0.000 0.982 236 Y HN -0.022 nan 8.280 nan 0.000 0.515 237 R N -0.236 120.204 120.500 -0.100 0.000 2.092 237 R HA -0.110 4.226 4.340 -0.006 0.000 0.231 237 R C 2.240 178.454 176.300 -0.144 0.000 1.119 237 R CA 1.561 57.597 56.100 -0.107 0.000 0.970 237 R CB -0.480 29.948 30.300 0.212 0.000 0.864 237 R HN 0.383 nan 8.270 nan 0.000 0.440 238 L N 0.075 121.242 121.223 -0.094 0.000 2.201 238 L HA -0.094 4.243 4.340 -0.006 0.000 0.212 238 L C 2.228 178.977 176.870 -0.201 0.000 1.105 238 L CA 0.660 55.428 54.840 -0.121 0.000 0.775 238 L CB -0.145 41.847 42.059 -0.112 0.000 0.913 238 L HN 0.197 nan 8.230 nan 0.000 0.440 239 M N -1.023 118.383 119.600 -0.324 0.000 2.506 239 M HA -0.018 4.458 4.480 -0.006 0.000 0.260 239 M C 2.006 178.240 176.300 -0.109 0.000 1.104 239 M CA 1.361 56.549 55.300 -0.187 0.000 1.112 239 M CB -0.778 31.784 32.600 -0.065 0.000 1.401 239 M HN 0.366 nan 8.290 nan 0.000 0.473 240 T N -3.932 110.412 114.554 -0.350 0.000 2.975 240 T HA 0.276 4.623 4.350 -0.006 0.000 0.261 240 T C 0.620 175.161 174.700 -0.266 0.000 0.984 240 T CA -0.250 61.593 62.100 -0.428 0.000 0.911 240 T CB 0.889 69.228 68.868 -0.881 0.000 1.127 240 T HN 0.231 nan 8.240 nan 0.000 0.514 241 E N 0.000 120.090 120.200 -0.183 0.000 2.725 241 E HA 0.000 4.346 4.350 -0.006 0.000 0.291 241 E CA 0.000 56.334 56.400 -0.109 0.000 0.976 241 E CB 0.000 29.596 29.700 -0.174 0.000 0.812 241 E HN 0.000 nan 8.360 nan 0.000 0.440