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 3ijr_1_A DATA FIRST_RESID 8 DATA SEQUENCE VTXPAQHQNK QPGIESLXNP LPQFEDPNYK GSEKLKGKNV LITGGDSGIG DATA SEQUENCE RAVSIAFAKE GANIAIAYLD EEGDANETKQ YVEKEGVKCV LLPGDLSDEQ DATA SEQUENCE HCKDIVQETV RQLGSLNILV NNVAQQYPQQ GLEYITAEQL EKTFRINIFS DATA SEQUENCE YFHVTKAALS HLKQGDVIIN TASIVAYEGN ETLIDYSATK GAIVAFTRSL DATA SEQUENCE SQSLVQKGIR VNGVAPGPIW TPLIPSSFDE KKVSQFGSNV PXQRPGQPYE DATA SEQUENCE LAPAYVYLAS SDSSYVTGQX IHVNGGVIVN G 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 8 V HA 0.000 nan 4.120 nan 0.000 0.244 8 V C 0.000 176.059 176.094 -0.058 0.000 1.182 8 V CA 0.000 62.276 62.300 -0.040 0.000 1.235 8 V CB 0.000 31.803 31.823 -0.033 0.000 1.184 12 A N 2.434 125.285 122.820 0.051 0.000 2.524 12 A HA 0.530 4.850 4.320 0.000 0.000 0.250 12 A C 0.151 177.798 177.584 0.104 0.000 1.078 12 A CA 0.600 52.682 52.037 0.076 0.000 0.761 12 A CB -0.021 19.010 19.000 0.052 0.000 1.012 12 A HN 0.580 nan 8.150 nan 0.000 0.500 13 Q N 1.617 121.504 119.800 0.145 0.000 2.578 13 Q HA 0.585 4.925 4.340 0.000 0.000 0.284 13 Q C -1.660 174.459 176.000 0.197 0.000 0.960 13 Q CA -0.867 55.027 55.803 0.152 0.000 0.809 13 Q CB 1.297 30.128 28.738 0.155 0.000 1.462 13 Q HN 0.866 nan 8.270 nan 0.000 0.392 14 H N -0.144 118.950 119.070 0.040 0.000 3.029 14 H HA 0.351 4.907 4.556 0.000 0.000 0.358 14 H C -1.699 173.625 175.328 -0.007 0.000 1.129 14 H CA -0.131 55.926 56.048 0.016 0.000 1.230 14 H CB 2.296 32.072 29.762 0.022 0.000 1.827 14 H HN 0.639 nan 8.280 nan 0.000 0.530 15 Q N 2.854 122.296 119.800 -0.596 0.000 2.282 15 Q HA 0.260 4.601 4.340 0.000 0.000 0.260 15 Q C 0.250 175.931 176.000 -0.532 0.000 0.964 15 Q CA -0.996 54.567 55.803 -0.400 0.000 0.880 15 Q CB 1.416 29.982 28.738 -0.286 0.000 1.286 15 Q HN 0.643 nan 8.270 nan 0.000 0.445 16 N N 1.313 119.898 118.700 -0.191 0.000 2.396 16 N HA -0.081 4.659 4.740 0.000 0.000 0.180 16 N C -0.354 175.127 175.510 -0.049 0.000 1.028 16 N CA 1.007 54.028 53.050 -0.049 0.000 0.893 16 N CB 0.158 38.657 38.487 0.019 0.000 0.967 16 N HN 0.429 nan 8.380 nan 0.000 0.440 17 K N -0.360 119.986 120.400 -0.089 0.000 2.435 17 K HA 0.426 4.746 4.320 0.000 0.000 0.251 17 K C -0.926 175.620 176.600 -0.089 0.000 0.954 17 K CA -0.860 55.396 56.287 -0.053 0.000 0.820 17 K CB 1.931 34.414 32.500 -0.028 0.000 1.292 17 K HN -0.138 nan 8.250 nan 0.000 0.436 18 Q N 2.280 122.049 119.800 -0.052 0.000 2.365 18 Q HA 0.504 4.844 4.340 0.000 0.000 0.269 18 Q C -2.221 173.760 176.000 -0.031 0.000 1.061 18 Q CA -2.327 53.424 55.803 -0.087 0.000 0.816 18 Q CB 1.597 30.247 28.738 -0.146 0.000 1.325 18 Q HN 0.653 nan 8.270 nan 0.000 0.446 19 P HA 0.083 nan 4.420 nan 0.000 0.268 19 P C -0.164 177.071 177.300 -0.109 0.000 1.205 19 P CA -0.009 63.039 63.100 -0.087 0.000 0.771 19 P CB 0.528 32.201 31.700 -0.046 0.000 0.858 20 G N 2.297 111.004 108.800 -0.157 0.000 2.606 20 G HA2 0.390 4.350 3.960 0.000 0.000 0.252 20 G HA3 0.390 4.350 3.960 0.000 0.000 0.252 20 G C -0.403 174.405 174.900 -0.152 0.000 1.206 20 G CA -0.472 44.522 45.100 -0.177 0.000 0.861 20 G HN 0.415 nan 8.290 nan 0.000 0.561 21 I N 0.625 121.106 120.570 -0.149 0.000 2.362 21 I HA 0.220 4.390 4.170 0.000 0.000 0.289 21 I C 1.062 177.091 176.117 -0.146 0.000 0.994 21 I CA -0.533 60.690 61.300 -0.128 0.000 1.158 21 I CB 1.334 39.276 38.000 -0.096 0.000 1.315 21 I HN 0.875 nan 8.210 nan 0.000 0.451 22 E N 3.546 123.655 120.200 -0.152 0.000 2.106 22 E HA -0.172 4.178 4.350 0.000 0.000 0.192 22 E C 1.823 178.365 176.600 -0.097 0.000 0.984 22 E CA 1.532 57.839 56.400 -0.155 0.000 0.806 22 E CB 0.448 30.048 29.700 -0.167 0.000 0.750 22 E HN 0.739 nan 8.360 nan 0.000 0.458 23 S N -0.185 115.471 115.700 -0.073 0.000 2.474 23 S HA -0.051 4.419 4.470 0.000 0.000 0.235 23 S C 1.063 175.650 174.600 -0.021 0.000 0.997 23 S CA 0.187 58.368 58.200 -0.032 0.000 0.949 23 S CB -0.240 62.941 63.200 -0.030 0.000 0.766 23 S HN 0.118 nan 8.310 nan 0.000 0.517 27 P HA 0.304 nan 4.420 nan 0.000 0.276 27 P C -0.228 177.308 177.300 0.392 0.000 1.261 27 P CA -0.518 62.731 63.100 0.248 0.000 0.800 27 P CB 1.109 32.892 31.700 0.138 0.000 1.066 28 L N 1.715 123.086 121.223 0.248 0.000 2.455 28 L HA 0.184 4.524 4.340 0.000 0.000 0.272 28 L C -1.852 175.193 176.870 0.291 0.000 1.174 28 L CA -1.687 53.286 54.840 0.222 0.000 0.869 28 L CB -0.469 41.693 42.059 0.172 0.000 1.130 28 L HN 0.233 nan 8.230 nan 0.000 0.474 29 P HA -0.049 nan 4.420 nan 0.000 0.267 29 P C -0.933 176.530 177.300 0.271 0.000 1.200 29 P CA -0.091 63.208 63.100 0.332 0.000 0.772 29 P CB 0.410 32.197 31.700 0.146 0.000 0.855 30 Q N 2.451 122.388 119.800 0.230 0.000 2.349 30 Q HA 0.207 4.548 4.340 0.000 0.000 0.254 30 Q C -0.208 175.872 176.000 0.133 0.000 0.980 30 Q CA -0.281 55.558 55.803 0.061 0.000 0.924 30 Q CB -0.019 28.792 28.738 0.122 0.000 1.209 30 Q HN 0.452 nan 8.270 nan 0.000 0.445 31 F N 1.808 121.775 119.950 0.028 0.000 2.695 31 F HA 0.433 4.960 4.527 0.000 0.000 0.303 31 F C -0.009 175.759 175.800 -0.054 0.000 1.091 31 F CA -0.676 57.311 58.000 -0.022 0.000 1.300 31 F CB 0.433 39.351 39.000 -0.137 0.000 1.071 31 F HN 0.403 nan 8.300 nan 0.000 0.578 32 E N 1.076 121.051 120.200 -0.375 0.000 2.292 32 E HA 0.189 4.539 4.350 0.000 0.000 0.272 32 E C -1.852 174.496 176.600 -0.421 0.000 0.881 32 E CA -0.808 55.405 56.400 -0.312 0.000 0.754 32 E CB 1.524 30.954 29.700 -0.451 0.000 1.201 32 E HN 0.059 nan 8.360 nan 0.000 0.425 33 D N 5.391 125.596 120.400 -0.326 0.000 2.313 33 D HA 0.227 4.867 4.640 0.000 0.000 0.239 33 D C -1.695 174.498 176.300 -0.178 0.000 1.142 33 D CA -2.458 51.280 54.000 -0.437 0.000 0.847 33 D CB 1.747 42.471 40.800 -0.127 0.000 1.082 33 D HN 0.237 nan 8.370 nan 0.000 0.480 34 P HA -0.090 nan 4.420 nan 0.000 0.218 34 P C 0.339 177.624 177.300 -0.025 0.000 1.148 34 P CA 0.829 63.870 63.100 -0.099 0.000 0.822 34 P CB 0.279 31.911 31.700 -0.113 0.000 0.784 35 N N -2.153 116.535 118.700 -0.020 0.000 2.398 35 N HA -0.031 4.709 4.740 0.000 0.000 0.188 35 N C 0.062 175.604 175.510 0.055 0.000 1.122 35 N CA -0.061 52.995 53.050 0.011 0.000 0.866 35 N CB -0.853 37.635 38.487 0.001 0.000 0.970 35 N HN 0.264 nan 8.380 nan 0.000 0.462 36 Y N 1.844 122.133 120.300 -0.018 0.000 2.465 36 Y HA 0.115 4.665 4.550 0.000 0.000 0.331 36 Y C -0.060 175.856 175.900 0.027 0.000 1.102 36 Y CA -0.017 58.095 58.100 0.020 0.000 1.358 36 Y CB 0.369 38.852 38.460 0.039 0.000 1.213 36 Y HN -0.209 nan 8.280 nan 0.000 0.525 37 K N 4.896 125.040 120.400 -0.426 0.000 2.358 37 K HA 0.437 4.757 4.320 0.000 0.000 0.260 37 K C -0.016 176.356 176.600 -0.381 0.000 0.956 37 K CA -0.708 55.429 56.287 -0.251 0.000 0.834 37 K CB 1.526 33.929 32.500 -0.162 0.000 1.102 37 K HN 0.886 nan 8.250 nan 0.000 0.431 38 G N 0.302 109.048 108.800 -0.090 0.000 2.569 38 G HA2 0.227 4.187 3.960 0.000 0.000 0.249 38 G HA3 0.227 4.187 3.960 0.000 0.000 0.249 38 G C 0.158 175.042 174.900 -0.025 0.000 1.216 38 G CA -0.438 44.670 45.100 0.014 0.000 0.845 38 G HN 0.595 nan 8.290 nan 0.000 0.568 39 S N -1.151 114.549 115.700 -0.000 0.000 2.949 39 S HA 0.291 4.761 4.470 0.000 0.000 0.246 39 S C 0.154 174.759 174.600 0.009 0.000 0.899 39 S CA 0.043 58.238 58.200 -0.008 0.000 1.091 39 S CB 0.004 63.187 63.200 -0.029 0.000 1.199 39 S HN 0.807 nan 8.310 nan 0.000 0.507 40 E N 0.837 121.051 120.200 0.024 0.000 2.791 40 E HA -0.236 4.114 4.350 0.000 0.000 0.271 40 E C 0.722 177.326 176.600 0.007 0.000 1.044 40 E CA 0.837 57.248 56.400 0.017 0.000 0.814 40 E CB -1.447 28.258 29.700 0.010 0.000 1.400 40 E HN 0.646 nan 8.360 nan 0.000 0.423 41 K N 0.036 120.444 120.400 0.013 0.000 2.280 41 K HA -0.062 4.258 4.320 0.000 0.000 0.202 41 K C 1.361 177.932 176.600 -0.047 0.000 1.047 41 K CA 1.035 57.318 56.287 -0.006 0.000 0.942 41 K CB 0.111 32.621 32.500 0.018 0.000 0.739 41 K HN 0.280 nan 8.250 nan 0.000 0.457 42 L N 0.617 121.806 121.223 -0.056 0.000 3.347 42 L HA 0.182 4.522 4.340 0.000 0.000 0.306 42 L C -0.254 176.585 176.870 -0.051 0.000 1.301 42 L CA -0.474 54.307 54.840 -0.099 0.000 0.985 42 L CB 0.596 42.530 42.059 -0.207 0.000 1.400 42 L HN -0.052 nan 8.230 nan 0.000 0.601 43 K N 1.187 121.573 120.400 -0.024 0.000 2.472 43 K HA 0.192 4.512 4.320 0.000 0.000 0.280 43 K C 1.313 177.908 176.600 -0.009 0.000 1.028 43 K CA 1.227 57.510 56.287 -0.006 0.000 1.045 43 K CB 0.424 32.924 32.500 -0.000 0.000 0.902 43 K HN 0.344 nan 8.250 nan 0.000 0.478 44 G N 3.154 111.953 108.800 -0.001 0.000 2.212 44 G HA2 -0.241 3.720 3.960 0.000 0.000 0.266 44 G HA3 -0.241 3.720 3.960 0.000 0.000 0.266 44 G C -0.172 174.726 174.900 -0.004 0.000 0.978 44 G CA 0.119 45.219 45.100 -0.000 0.000 0.632 44 G HN 0.558 nan 8.290 nan 0.000 0.537 45 K N 1.101 121.491 120.400 -0.016 0.000 2.326 45 K HA 0.274 4.594 4.320 0.000 0.000 0.275 45 K C 0.023 176.622 176.600 -0.002 0.000 1.018 45 K CA -0.287 55.986 56.287 -0.022 0.000 0.962 45 K CB 0.389 32.853 32.500 -0.060 0.000 0.953 45 K HN 0.262 nan 8.250 nan 0.000 0.475 46 N N 1.538 120.241 118.700 0.005 0.000 2.425 46 N HA 0.255 4.995 4.740 0.000 0.000 0.268 46 N C -0.808 174.722 175.510 0.033 0.000 0.991 46 N CA -0.413 52.648 53.050 0.018 0.000 0.931 46 N CB 1.528 40.019 38.487 0.007 0.000 1.130 46 N HN 0.096 nan 8.380 nan 0.000 0.493 47 V N 2.435 122.387 119.914 0.063 0.000 2.604 47 V HA 0.438 4.558 4.120 0.000 0.000 0.305 47 V C -0.394 175.744 176.094 0.074 0.000 1.043 47 V CA -0.925 61.436 62.300 0.103 0.000 0.888 47 V CB 2.082 34.040 31.823 0.224 0.000 0.995 47 V HN 0.416 nan 8.190 nan 0.000 0.429 48 L N 5.907 127.165 121.223 0.058 0.000 2.325 48 L HA 0.717 5.057 4.340 0.000 0.000 0.281 48 L C -0.808 176.075 176.870 0.022 0.000 1.004 48 L CA -0.150 54.705 54.840 0.026 0.000 0.823 48 L CB 1.235 43.295 42.059 0.001 0.000 1.236 48 L HN 0.701 nan 8.230 nan 0.000 0.415 49 I N 4.567 125.137 120.570 -0.001 0.000 2.447 49 I HA 0.452 4.622 4.170 0.000 0.000 0.287 49 I C -0.395 175.702 176.117 -0.034 0.000 1.023 49 I CA -0.197 61.078 61.300 -0.040 0.000 1.083 49 I CB 1.816 39.753 38.000 -0.104 0.000 1.245 49 I HN 0.834 nan 8.210 nan 0.000 0.434 50 T N 2.639 117.164 114.554 -0.048 0.000 2.817 50 T HA 0.552 4.902 4.350 0.000 0.000 0.293 50 T C 0.844 175.538 174.700 -0.011 0.000 0.964 50 T CA 0.248 62.337 62.100 -0.018 0.000 1.085 50 T CB 1.296 70.143 68.868 -0.034 0.000 0.921 50 T HN 1.320 nan 8.240 nan 0.000 0.502 51 G N 1.987 110.807 108.800 0.033 0.000 2.182 51 G HA2 -0.143 3.817 3.960 0.000 0.000 0.248 51 G HA3 -0.143 3.817 3.960 0.000 0.000 0.248 51 G C 0.801 175.678 174.900 -0.039 0.000 1.042 51 G CA -0.046 45.066 45.100 0.021 0.000 0.775 51 G HN 1.424 nan 8.290 nan 0.000 0.501 52 G N 0.261 109.037 108.800 -0.039 0.000 2.920 52 G HA2 0.244 4.204 3.960 0.000 0.000 0.208 52 G HA3 0.244 4.204 3.960 0.000 0.000 0.208 52 G C 1.227 176.041 174.900 -0.143 0.000 1.159 52 G CA 1.208 46.242 45.100 -0.110 0.000 0.784 52 G HN 0.700 nan 8.290 nan 0.000 0.535 53 D N 0.311 120.625 120.400 -0.144 0.000 2.289 53 D HA -0.017 4.623 4.640 0.000 0.000 0.207 53 D C 1.280 177.428 176.300 -0.253 0.000 0.966 53 D CA 0.962 54.807 54.000 -0.258 0.000 0.868 53 D CB 0.050 40.629 40.800 -0.369 0.000 0.943 53 D HN 0.373 nan 8.370 nan 0.000 0.514 54 S N -2.133 113.444 115.700 -0.205 0.000 2.688 54 S HA 0.556 5.026 4.470 0.000 0.000 0.275 54 S C 0.727 175.221 174.600 -0.177 0.000 1.175 54 S CA -0.301 57.772 58.200 -0.213 0.000 0.818 54 S CB 1.680 64.764 63.200 -0.192 0.000 1.157 54 S HN 0.512 nan 8.310 nan 0.000 0.482 55 G N 1.203 109.905 108.800 -0.163 0.000 2.614 55 G HA2 -0.297 3.663 3.960 0.000 0.000 0.303 55 G HA3 -0.297 3.663 3.960 0.000 0.000 0.303 55 G C 0.786 175.625 174.900 -0.100 0.000 1.270 55 G CA 0.550 45.579 45.100 -0.118 0.000 0.988 55 G HN 1.221 nan 8.290 nan 0.000 0.551 56 I N 1.561 122.078 120.570 -0.089 0.000 2.208 56 I HA -0.133 4.037 4.170 0.000 0.000 0.245 56 I C 3.119 179.086 176.117 -0.250 0.000 1.097 56 I CA 1.943 63.167 61.300 -0.127 0.000 1.363 56 I CB -0.851 37.102 38.000 -0.078 0.000 1.051 56 I HN 0.633 nan 8.210 nan 0.000 0.413 57 G N 0.716 109.376 108.800 -0.235 0.000 2.422 57 G HA2 -0.287 3.673 3.960 0.000 0.000 0.218 57 G HA3 -0.287 3.673 3.960 0.000 0.000 0.218 57 G C 1.769 176.505 174.900 -0.272 0.000 1.146 57 G CA 0.792 45.722 45.100 -0.283 0.000 0.769 57 G HN 0.332 nan 8.290 nan 0.000 0.547 58 R N 0.627 120.992 120.500 -0.225 0.000 2.073 58 R HA 0.026 4.366 4.340 0.000 0.000 0.234 58 R C 2.771 178.953 176.300 -0.196 0.000 1.134 58 R CA 1.631 57.590 56.100 -0.235 0.000 0.952 58 R CB -0.459 29.661 30.300 -0.300 0.000 0.850 58 R HN 0.256 nan 8.270 nan 0.000 0.433 59 A N 0.409 123.143 122.820 -0.144 0.000 1.930 59 A HA -0.066 4.254 4.320 0.000 0.000 0.217 59 A C 2.276 179.742 177.584 -0.198 0.000 1.175 59 A CA 1.481 53.471 52.037 -0.078 0.000 0.627 59 A CB -0.426 18.564 19.000 -0.017 0.000 0.815 59 A HN 0.239 nan 8.150 nan 0.000 0.443 60 V N -0.180 119.514 119.914 -0.368 0.000 2.307 60 V HA -0.217 3.903 4.120 0.000 0.000 0.245 60 V C 2.786 178.526 176.094 -0.588 0.000 1.045 60 V CA 2.268 64.198 62.300 -0.617 0.000 1.024 60 V CB -0.901 30.340 31.823 -0.970 0.000 0.651 60 V HN 0.557 nan 8.190 nan 0.000 0.449 61 S N 0.099 115.557 115.700 -0.404 0.000 2.365 61 S HA -0.203 4.267 4.470 0.000 0.000 0.225 61 S C 1.873 176.438 174.600 -0.058 0.000 1.039 61 S CA 2.022 60.097 58.200 -0.209 0.000 1.033 61 S CB -0.411 62.701 63.200 -0.146 0.000 0.887 61 S HN 0.510 nan 8.310 nan 0.000 0.447 62 I N 1.434 121.971 120.570 -0.056 0.000 2.252 62 I HA -0.187 3.983 4.170 0.000 0.000 0.245 62 I C 2.676 178.822 176.117 0.048 0.000 1.102 62 I CA 1.066 62.383 61.300 0.029 0.000 1.385 62 I CB -0.485 37.541 38.000 0.044 0.000 1.064 62 I HN 0.271 nan 8.210 nan 0.000 0.414 63 A N 0.750 123.560 122.820 -0.016 0.000 1.902 63 A HA -0.191 4.129 4.320 0.000 0.000 0.217 63 A C 2.091 179.830 177.584 0.258 0.000 1.181 63 A CA 1.444 53.471 52.037 -0.018 0.000 0.623 63 A CB -0.798 18.108 19.000 -0.156 0.000 0.818 63 A HN 0.299 nan 8.150 nan 0.000 0.443 64 F N 0.225 120.180 119.950 0.008 0.000 2.134 64 F HA -0.078 4.449 4.527 0.000 0.000 0.299 64 F C 2.809 178.642 175.800 0.055 0.000 1.097 64 F CA 0.340 58.366 58.000 0.043 0.000 1.264 64 F CB -1.068 37.947 39.000 0.024 0.000 1.001 64 F HN 0.280 nan 8.300 nan 0.000 0.479 65 A N -0.017 122.950 122.820 0.245 0.000 1.902 65 A HA -0.209 4.111 4.320 0.000 0.000 0.217 65 A C 2.241 179.914 177.584 0.149 0.000 1.181 65 A CA 1.589 53.722 52.037 0.159 0.000 0.623 65 A CB -0.667 18.409 19.000 0.128 0.000 0.818 65 A HN 0.330 nan 8.150 nan 0.000 0.443 66 K N -0.239 120.267 120.400 0.176 0.000 2.280 66 K HA -0.092 4.228 4.320 0.000 0.000 0.202 66 K C 0.875 177.594 176.600 0.198 0.000 1.047 66 K CA 1.103 57.509 56.287 0.199 0.000 0.942 66 K CB 0.015 32.683 32.500 0.280 0.000 0.739 66 K HN 0.381 nan 8.250 nan 0.000 0.457 67 E N -0.413 119.902 120.200 0.193 0.000 2.437 67 E HA 0.045 4.395 4.350 0.000 0.000 0.189 67 E C 0.852 177.492 176.600 0.067 0.000 1.054 67 E CA 0.310 56.790 56.400 0.133 0.000 0.874 67 E CB 0.865 30.638 29.700 0.120 0.000 1.011 67 E HN 0.469 nan 8.360 nan 0.000 0.474 68 G N 1.060 109.905 108.800 0.075 0.000 2.157 68 G HA2 -0.279 3.681 3.960 0.000 0.000 0.248 68 G HA3 -0.279 3.681 3.960 0.000 0.000 0.248 68 G C 0.469 175.390 174.900 0.036 0.000 0.979 68 G CA 0.172 45.301 45.100 0.048 0.000 0.650 68 G HN 0.491 nan 8.290 nan 0.000 0.529 69 A N -0.065 122.782 122.820 0.045 0.000 2.316 69 A HA 0.683 5.003 4.320 0.000 0.000 0.284 69 A C 0.322 177.948 177.584 0.070 0.000 1.115 69 A CA -0.468 51.593 52.037 0.040 0.000 0.812 69 A CB 0.434 19.448 19.000 0.023 0.000 1.064 69 A HN 0.308 nan 8.150 nan 0.000 0.489 70 N N 1.266 119.999 118.700 0.055 0.000 2.499 70 N HA 0.362 5.102 4.740 0.000 0.000 0.281 70 N C -0.873 174.679 175.510 0.071 0.000 1.098 70 N CA -0.061 53.021 53.050 0.054 0.000 0.979 70 N CB 1.218 39.725 38.487 0.034 0.000 1.121 70 N HN 0.389 nan 8.380 nan 0.000 0.466 71 I N 1.168 121.779 120.570 0.068 0.000 2.389 71 I HA 0.343 4.513 4.170 0.000 0.000 0.288 71 I C 0.113 176.257 176.117 0.045 0.000 0.999 71 I CA -1.176 60.167 61.300 0.071 0.000 1.129 71 I CB 0.808 38.850 38.000 0.069 0.000 1.288 71 I HN 0.346 nan 8.210 nan 0.000 0.444 72 A N 7.986 130.830 122.820 0.041 0.000 2.260 72 A HA 0.787 5.107 4.320 0.000 0.000 0.314 72 A C -0.288 177.318 177.584 0.036 0.000 1.257 72 A CA -0.417 51.639 52.037 0.032 0.000 0.871 72 A CB 0.422 19.431 19.000 0.015 0.000 1.166 72 A HN 0.658 nan 8.150 nan 0.000 0.522 73 I N 2.754 123.360 120.570 0.061 0.000 2.354 73 I HA 0.466 4.636 4.170 0.000 0.000 0.286 73 I C 0.557 176.789 176.117 0.191 0.000 1.007 73 I CA -0.199 61.155 61.300 0.089 0.000 1.167 73 I CB 1.650 39.688 38.000 0.063 0.000 1.320 73 I HN 0.685 nan 8.210 nan 0.000 0.458 74 A N 7.194 130.097 122.820 0.139 0.000 2.306 74 A HA 0.863 5.183 4.320 0.000 0.000 0.314 74 A C -0.982 176.734 177.584 0.220 0.000 1.164 74 A CA -0.213 51.895 52.037 0.120 0.000 0.822 74 A CB 0.702 19.724 19.000 0.036 0.000 1.130 74 A HN 0.749 nan 8.150 nan 0.000 0.496 75 Y N -0.784 119.535 120.300 0.032 0.000 2.750 75 Y HA 0.548 5.098 4.550 0.000 0.000 0.335 75 Y C 0.023 175.934 175.900 0.019 0.000 1.252 75 Y CA -1.081 57.025 58.100 0.009 0.000 1.064 75 Y CB 0.355 38.802 38.460 -0.022 0.000 1.321 75 Y HN 0.531 nan 8.280 nan 0.000 0.451 76 L N 1.402 122.669 121.223 0.074 0.000 2.004 76 L HA 0.156 4.496 4.340 0.000 0.000 0.205 76 L C 0.874 177.709 176.870 -0.058 0.000 1.089 76 L CA 2.734 57.556 54.840 -0.031 0.000 0.756 76 L CB -0.483 41.589 42.059 0.021 0.000 0.900 76 L HN 0.980 nan 8.230 nan 0.000 0.440 77 D N -3.067 117.409 120.400 0.125 0.000 2.583 77 D HA 0.035 4.675 4.640 0.000 0.000 0.282 77 D C -0.281 176.142 176.300 0.204 0.000 1.485 77 D CA -0.144 53.934 54.000 0.131 0.000 0.834 77 D CB -0.976 39.845 40.800 0.035 0.000 1.258 77 D HN 0.285 nan 8.370 nan 0.000 0.470 78 E N 1.694 122.045 120.200 0.252 0.000 1.852 78 E HA 0.134 4.484 4.350 0.000 0.000 0.276 78 E C 0.983 177.551 176.600 -0.053 0.000 1.163 78 E CA -0.082 56.347 56.400 0.048 0.000 1.117 78 E CB 0.638 30.313 29.700 -0.041 0.000 1.124 78 E HN 0.087 nan 8.360 nan 0.000 0.458 79 E N 1.172 121.397 120.200 0.042 0.000 2.077 79 E HA -0.161 4.189 4.350 0.000 0.000 0.193 79 E C 2.033 178.580 176.600 -0.089 0.000 0.989 79 E CA 1.292 57.694 56.400 0.004 0.000 0.800 79 E CB -0.346 29.389 29.700 0.058 0.000 0.746 79 E HN 0.591 nan 8.360 nan 0.000 0.452 80 G N 1.881 110.638 108.800 -0.072 0.000 2.459 80 G HA2 -0.269 3.691 3.960 0.000 0.000 0.217 80 G HA3 -0.269 3.691 3.960 0.000 0.000 0.217 80 G C 1.239 176.064 174.900 -0.125 0.000 1.183 80 G CA 1.060 46.112 45.100 -0.080 0.000 0.776 80 G HN 0.165 nan 8.290 nan 0.000 0.552 81 D N 1.027 121.332 120.400 -0.159 0.000 2.097 81 D HA -0.052 4.588 4.640 0.000 0.000 0.195 81 D C 2.843 178.978 176.300 -0.274 0.000 0.989 81 D CA 1.332 55.209 54.000 -0.205 0.000 0.827 81 D CB -0.595 40.077 40.800 -0.214 0.000 0.966 81 D HN 0.296 nan 8.370 nan 0.000 0.456 82 A N 1.114 123.691 122.820 -0.404 0.000 1.908 82 A HA -0.208 4.112 4.320 0.000 0.000 0.218 82 A C 1.961 179.375 177.584 -0.284 0.000 1.181 82 A CA 1.451 53.169 52.037 -0.531 0.000 0.627 82 A CB -0.668 17.665 19.000 -1.113 0.000 0.818 82 A HN 0.241 nan 8.150 nan 0.000 0.445 83 N N -0.535 118.046 118.700 -0.198 0.000 2.309 83 N HA -0.137 4.603 4.740 0.000 0.000 0.182 83 N C 1.591 177.042 175.510 -0.098 0.000 1.018 83 N CA 1.308 54.290 53.050 -0.114 0.000 0.876 83 N CB -0.159 38.282 38.487 -0.075 0.000 0.972 83 N HN 0.657 nan 8.380 nan 0.000 0.434 84 E N 0.243 120.380 120.200 -0.104 0.000 2.106 84 E HA -0.087 4.263 4.350 0.000 0.000 0.192 84 E C 1.701 178.304 176.600 0.006 0.000 0.984 84 E CA 1.089 57.456 56.400 -0.055 0.000 0.806 84 E CB 0.023 29.688 29.700 -0.059 0.000 0.750 84 E HN 0.261 nan 8.360 nan 0.000 0.458 85 T N 1.039 115.542 114.554 -0.086 0.000 2.812 85 T HA -0.149 4.201 4.350 0.000 0.000 0.264 85 T C 1.802 176.498 174.700 -0.007 0.000 1.042 85 T CA 1.248 63.303 62.100 -0.075 0.000 1.140 85 T CB -0.093 68.664 68.868 -0.185 0.000 0.870 85 T HN 0.097 nan 8.240 nan 0.000 0.445 86 K N 0.740 121.110 120.400 -0.051 0.000 2.063 86 K HA -0.184 4.136 4.320 0.000 0.000 0.208 86 K C 2.378 178.965 176.600 -0.022 0.000 1.048 86 K CA 1.185 57.454 56.287 -0.030 0.000 0.928 86 K CB -0.001 32.473 32.500 -0.043 0.000 0.713 86 K HN 0.188 nan 8.250 nan 0.000 0.442 87 Q N -0.330 119.433 119.800 -0.062 0.000 2.050 87 Q HA -0.197 4.143 4.340 0.000 0.000 0.202 87 Q C 2.123 178.039 176.000 -0.140 0.000 0.980 87 Q CA 1.681 57.404 55.803 -0.134 0.000 0.840 87 Q CB -0.645 27.948 28.738 -0.241 0.000 0.898 87 Q HN 0.478 nan 8.270 nan 0.000 0.424 88 Y N 0.537 120.832 120.300 -0.008 0.000 2.181 88 Y HA -0.168 4.382 4.550 0.000 0.000 0.288 88 Y C 2.557 178.475 175.900 0.029 0.000 1.146 88 Y CA 0.869 58.988 58.100 0.031 0.000 1.164 88 Y CB -0.477 38.017 38.460 0.056 0.000 0.982 88 Y HN -0.132 nan 8.280 nan 0.000 0.515 89 V N 0.010 120.013 119.914 0.149 0.000 2.295 89 V HA -0.271 3.849 4.120 0.000 0.000 0.246 89 V C 1.954 178.090 176.094 0.071 0.000 1.049 89 V CA 2.114 64.473 62.300 0.098 0.000 1.024 89 V CB -0.522 31.337 31.823 0.060 0.000 0.648 89 V HN 0.410 nan 8.190 nan 0.000 0.447 90 E N -0.106 120.117 120.200 0.039 0.000 2.204 90 E HA -0.237 4.113 4.350 0.000 0.000 0.194 90 E C 2.200 178.812 176.600 0.021 0.000 0.989 90 E CA 0.848 57.262 56.400 0.022 0.000 0.824 90 E CB -0.144 29.556 29.700 0.001 0.000 0.756 90 E HN 0.516 nan 8.360 nan 0.000 0.477 91 K N 1.138 121.550 120.400 0.021 0.000 2.281 91 K HA -0.160 4.160 4.320 0.000 0.000 0.203 91 K C 1.196 177.825 176.600 0.049 0.000 1.046 91 K CA 0.981 57.282 56.287 0.023 0.000 0.938 91 K CB 0.245 32.758 32.500 0.022 0.000 0.737 91 K HN -0.030 nan 8.250 nan 0.000 0.458 92 E N -0.471 119.769 120.200 0.067 0.000 2.489 92 E HA 0.034 4.384 4.350 0.000 0.000 0.193 92 E C 0.789 177.423 176.600 0.056 0.000 1.057 92 E CA 0.669 57.113 56.400 0.074 0.000 0.866 92 E CB 0.564 30.322 29.700 0.098 0.000 0.916 92 E HN 0.533 nan 8.360 nan 0.000 0.500 93 G N 1.455 110.281 108.800 0.042 0.000 2.160 93 G HA2 -0.286 3.674 3.960 0.000 0.000 0.251 93 G HA3 -0.286 3.674 3.960 0.000 0.000 0.251 93 G C 0.528 175.448 174.900 0.034 0.000 1.008 93 G CA 0.602 45.722 45.100 0.033 0.000 0.724 93 G HN 0.280 nan 8.290 nan 0.000 0.514 94 V N -4.025 115.913 119.914 0.041 0.000 3.177 94 V HA 0.864 4.984 4.120 0.000 0.000 0.319 94 V C 0.527 176.641 176.094 0.034 0.000 1.125 94 V CA -1.675 60.649 62.300 0.040 0.000 1.029 94 V CB 1.421 33.276 31.823 0.054 0.000 1.119 94 V HN 0.255 nan 8.190 nan 0.000 0.452 95 K N 0.275 120.694 120.400 0.031 0.000 2.185 95 K HA 0.615 4.935 4.320 0.000 0.000 0.271 95 K C -0.790 175.829 176.600 0.031 0.000 1.013 95 K CA -0.143 56.160 56.287 0.026 0.000 0.943 95 K CB 1.228 33.741 32.500 0.021 0.000 0.998 95 K HN 0.865 nan 8.250 nan 0.000 0.468 96 C N 2.598 121.913 119.300 0.026 0.000 2.608 96 C HA 0.559 5.019 4.460 0.000 0.000 0.325 96 C C -1.251 173.755 174.990 0.026 0.000 1.147 96 C CA -0.457 58.577 59.018 0.027 0.000 1.359 96 C CB 0.781 28.535 27.740 0.022 0.000 1.912 96 C HN 0.560 nan 8.230 nan 0.000 0.466 97 V N 6.982 126.916 119.914 0.033 0.000 2.531 97 V HA 0.475 4.595 4.120 0.000 0.000 0.301 97 V C -0.356 175.779 176.094 0.068 0.000 1.034 97 V CA -0.419 61.905 62.300 0.039 0.000 0.865 97 V CB 1.753 33.592 31.823 0.027 0.000 0.995 97 V HN 0.788 nan 8.190 nan 0.000 0.424 98 L N 5.850 127.131 121.223 0.096 0.000 2.289 98 L HA 0.571 4.911 4.340 0.000 0.000 0.285 98 L C -0.647 176.324 176.870 0.168 0.000 1.049 98 L CA -0.399 54.562 54.840 0.202 0.000 0.804 98 L CB 1.275 43.474 42.059 0.233 0.000 1.195 98 L HN 0.472 nan 8.230 nan 0.000 0.428 99 L N 5.961 127.275 121.223 0.152 0.000 2.457 99 L HA 0.375 4.715 4.340 0.000 0.000 0.252 99 L C -2.247 174.447 176.870 -0.293 0.000 1.132 99 L CA -1.604 53.223 54.840 -0.022 0.000 0.938 99 L CB 1.294 43.350 42.059 -0.006 0.000 1.246 99 L HN 0.356 nan 8.230 nan 0.000 0.476 100 P HA 0.501 nan 4.420 nan 0.000 0.274 100 P C 0.026 177.119 177.300 -0.346 0.000 1.246 100 P CA 0.141 62.749 63.100 -0.820 0.000 0.795 100 P CB 1.931 33.290 31.700 -0.568 0.000 1.006 101 G N 0.112 108.680 108.800 -0.385 0.000 2.333 101 G HA2 0.077 4.037 3.960 0.000 0.000 0.330 101 G HA3 0.077 4.037 3.960 0.000 0.000 0.330 101 G C -1.937 172.702 174.900 -0.435 0.000 1.465 101 G CA -0.700 44.059 45.100 -0.569 0.000 0.996 101 G HN 0.564 nan 8.290 nan 0.000 0.655 102 D N 0.354 120.477 120.400 -0.462 0.000 2.347 102 D HA 0.378 5.018 4.640 0.000 0.000 0.235 102 D C 1.559 177.859 176.300 0.001 0.000 1.149 102 D CA -0.489 53.416 54.000 -0.158 0.000 0.850 102 D CB 1.068 41.800 40.800 -0.114 0.000 1.061 102 D HN 0.293 nan 8.370 nan 0.000 0.487 103 L N 2.765 124.074 121.223 0.142 0.000 2.610 103 L HA -0.050 4.290 4.340 0.000 0.000 0.232 103 L C 2.105 179.092 176.870 0.196 0.000 1.149 103 L CA 0.217 55.198 54.840 0.235 0.000 0.872 103 L CB -0.189 41.991 42.059 0.202 0.000 0.992 103 L HN 0.359 nan 8.230 nan 0.000 0.447 104 S N -2.313 113.474 115.700 0.144 0.000 2.522 104 S HA -0.110 4.361 4.470 0.000 0.000 0.227 104 S C 0.621 175.316 174.600 0.158 0.000 0.986 104 S CA -0.051 58.240 58.200 0.152 0.000 0.929 104 S CB -0.346 62.916 63.200 0.103 0.000 0.769 104 S HN 0.399 nan 8.310 nan 0.000 0.529 105 D N 1.486 121.965 120.400 0.130 0.000 2.313 105 D HA 0.206 4.846 4.640 0.000 0.000 0.239 105 D C 0.948 177.304 176.300 0.092 0.000 1.142 105 D CA -0.402 53.657 54.000 0.098 0.000 0.847 105 D CB 1.031 41.874 40.800 0.071 0.000 1.082 105 D HN 0.244 nan 8.370 nan 0.000 0.480 106 E N 2.671 122.862 120.200 -0.014 0.000 2.070 106 E HA -0.362 3.988 4.350 0.000 0.000 0.197 106 E C 1.341 177.881 176.600 -0.099 0.000 1.004 106 E CA 1.222 57.491 56.400 -0.219 0.000 0.805 106 E CB 0.194 29.603 29.700 -0.486 0.000 0.744 106 E HN 0.553 nan 8.360 nan 0.000 0.451 107 Q N -0.100 119.675 119.800 -0.041 0.000 2.084 107 Q HA -0.222 4.118 4.340 0.000 0.000 0.202 107 Q C 1.901 177.923 176.000 0.037 0.000 0.978 107 Q CA 2.236 58.036 55.803 -0.005 0.000 0.844 107 Q CB -0.493 28.250 28.738 0.009 0.000 0.898 107 Q HN 0.468 nan 8.270 nan 0.000 0.426 108 H N -1.301 117.761 119.070 -0.012 0.000 2.387 108 H HA -0.082 4.474 4.556 0.000 0.000 0.299 108 H C 1.783 177.119 175.328 0.013 0.000 1.090 108 H CA 1.825 57.871 56.048 -0.004 0.000 1.332 108 H CB -0.409 29.349 29.762 -0.007 0.000 1.386 108 H HN 0.399 nan 8.280 nan 0.000 0.516 109 C N 0.627 119.924 119.300 -0.005 0.000 2.413 109 C HA -0.098 4.362 4.460 0.000 0.000 0.276 109 C C 2.558 177.524 174.990 -0.040 0.000 1.248 109 C CA 1.309 60.325 59.018 -0.005 0.000 1.742 109 C CB -0.582 27.249 27.740 0.151 0.000 2.017 109 C HN 0.612 nan 8.230 nan 0.000 0.481 110 K N 0.617 121.002 120.400 -0.025 0.000 2.062 110 K HA -0.102 4.218 4.320 0.000 0.000 0.205 110 K C 1.520 178.091 176.600 -0.048 0.000 1.051 110 K CA 1.368 57.649 56.287 -0.009 0.000 0.941 110 K CB -0.240 32.262 32.500 0.004 0.000 0.719 110 K HN 0.441 nan 8.250 nan 0.000 0.440 111 D N 1.317 121.660 120.400 -0.096 0.000 2.144 111 D HA -0.157 4.483 4.640 0.000 0.000 0.199 111 D C 1.907 178.111 176.300 -0.160 0.000 0.984 111 D CA 1.135 55.070 54.000 -0.108 0.000 0.834 111 D CB -0.248 40.502 40.800 -0.083 0.000 0.955 111 D HN 0.376 nan 8.370 nan 0.000 0.465 112 I N -1.758 118.649 120.570 -0.272 0.000 2.394 112 I HA -0.166 4.004 4.170 0.000 0.000 0.251 112 I C 2.082 178.125 176.117 -0.123 0.000 1.136 112 I CA 0.753 61.922 61.300 -0.218 0.000 1.425 112 I CB -0.368 37.474 38.000 -0.263 0.000 1.079 112 I HN -0.203 nan 8.210 nan 0.000 0.425 113 V N 1.112 120.967 119.914 -0.098 0.000 2.323 113 V HA -0.259 3.861 4.120 0.000 0.000 0.244 113 V C 2.779 178.792 176.094 -0.135 0.000 1.041 113 V CA 2.321 64.570 62.300 -0.085 0.000 1.025 113 V CB -0.835 30.980 31.823 -0.013 0.000 0.656 113 V HN 0.564 nan 8.190 nan 0.000 0.451 114 Q N -0.193 119.556 119.800 -0.084 0.000 2.124 114 Q HA -0.295 4.045 4.340 0.000 0.000 0.202 114 Q C 2.243 178.192 176.000 -0.085 0.000 0.977 114 Q CA 2.172 57.931 55.803 -0.074 0.000 0.850 114 Q CB -0.022 28.709 28.738 -0.011 0.000 0.901 114 Q HN 0.677 nan 8.270 nan 0.000 0.429 115 E N -0.488 119.668 120.200 -0.074 0.000 2.106 115 E HA -0.112 4.238 4.350 0.000 0.000 0.192 115 E C 1.739 178.302 176.600 -0.062 0.000 0.984 115 E CA 1.815 58.181 56.400 -0.056 0.000 0.806 115 E CB -0.166 29.505 29.700 -0.049 0.000 0.750 115 E HN 0.322 nan 8.360 nan 0.000 0.458 116 T N -0.256 114.250 114.554 -0.081 0.000 2.708 116 T HA -0.130 4.220 4.350 0.000 0.000 0.266 116 T C 1.844 176.489 174.700 -0.091 0.000 1.037 116 T CA 1.465 63.521 62.100 -0.073 0.000 1.146 116 T CB -0.332 68.491 68.868 -0.076 0.000 0.865 116 T HN 0.017 nan 8.240 nan 0.000 0.435 117 V N 1.448 121.267 119.914 -0.157 0.000 2.427 117 V HA -0.143 3.977 4.120 0.000 0.000 0.248 117 V C 2.600 178.646 176.094 -0.081 0.000 1.051 117 V CA 1.712 63.912 62.300 -0.166 0.000 1.048 117 V CB -0.623 30.992 31.823 -0.346 0.000 0.666 117 V HN 0.375 nan 8.190 nan 0.000 0.456 118 R N -0.205 120.256 120.500 -0.065 0.000 2.073 118 R HA -0.191 4.149 4.340 0.000 0.000 0.234 118 R C 2.373 178.660 176.300 -0.021 0.000 1.134 118 R CA 1.698 57.780 56.100 -0.030 0.000 0.952 118 R CB -0.129 30.157 30.300 -0.023 0.000 0.850 118 R HN 0.467 nan 8.270 nan 0.000 0.433 119 Q N 0.229 120.015 119.800 -0.023 0.000 2.096 119 Q HA -0.036 4.304 4.340 0.000 0.000 0.197 119 Q C 2.196 178.191 176.000 -0.009 0.000 0.964 119 Q CA 1.114 56.911 55.803 -0.011 0.000 0.838 119 Q CB 0.055 28.788 28.738 -0.007 0.000 0.906 119 Q HN 0.424 nan 8.270 nan 0.000 0.444 120 L N -1.251 119.962 121.223 -0.016 0.000 2.477 120 L HA 0.164 4.504 4.340 0.000 0.000 0.220 120 L C 1.410 178.275 176.870 -0.009 0.000 1.106 120 L CA 0.704 55.539 54.840 -0.009 0.000 0.851 120 L CB -0.007 42.047 42.059 -0.009 0.000 0.994 120 L HN 0.414 nan 8.230 nan 0.000 0.462 121 G N 0.132 108.923 108.800 -0.016 0.000 2.308 121 G HA2 -0.282 3.678 3.960 0.000 0.000 0.221 121 G HA3 -0.282 3.678 3.960 0.000 0.000 0.221 121 G C 0.328 175.223 174.900 -0.007 0.000 1.032 121 G CA 0.218 45.313 45.100 -0.007 0.000 0.623 121 G HN 0.520 nan 8.290 nan 0.000 0.506 122 S N -1.448 114.242 115.700 -0.017 0.000 2.655 122 S HA 0.766 5.236 4.470 0.000 0.000 0.266 122 S C -1.761 172.821 174.600 -0.029 0.000 1.149 122 S CA -0.144 58.049 58.200 -0.011 0.000 0.818 122 S CB 2.149 65.359 63.200 0.017 0.000 1.130 122 S HN 1.688 nan 8.310 nan 0.000 0.476 123 L N 1.170 122.387 121.223 -0.010 0.000 2.406 123 L HA 0.690 5.030 4.340 0.000 0.000 0.272 123 L C -0.461 176.423 176.870 0.023 0.000 0.980 123 L CA -0.174 54.663 54.840 -0.006 0.000 0.831 123 L CB 1.459 43.500 42.059 -0.030 0.000 1.253 123 L HN 0.883 nan 8.230 nan 0.000 0.406 124 N N 3.916 122.626 118.700 0.017 0.000 2.516 124 N HA 0.415 5.155 4.740 0.000 0.000 0.197 124 N C -0.722 174.797 175.510 0.014 0.000 1.064 124 N CA 0.157 53.215 53.050 0.012 0.000 0.866 124 N CB 0.608 39.093 38.487 -0.003 0.000 1.255 124 N HN 0.420 nan 8.380 nan 0.000 0.447 125 I N 1.361 121.948 120.570 0.029 0.000 2.499 125 I HA 0.304 4.474 4.170 0.000 0.000 0.288 125 I C -1.633 174.531 176.117 0.080 0.000 1.048 125 I CA -0.880 60.452 61.300 0.053 0.000 1.062 125 I CB 2.467 40.503 38.000 0.059 0.000 1.238 125 I HN -0.076 nan 8.210 nan 0.000 0.426 126 L N 8.371 129.636 121.223 0.070 0.000 2.305 126 L HA 0.628 4.968 4.340 0.000 0.000 0.284 126 L C -0.985 175.924 176.870 0.065 0.000 1.013 126 L CA -0.382 54.491 54.840 0.054 0.000 0.819 126 L CB 1.657 43.735 42.059 0.031 0.000 1.227 126 L HN 0.331 nan 8.230 nan 0.000 0.417 127 V N 5.450 125.396 119.914 0.052 0.000 2.326 127 V HA 0.448 4.568 4.120 0.000 0.000 0.281 127 V C -0.231 175.816 176.094 -0.078 0.000 1.015 127 V CA -0.762 61.564 62.300 0.044 0.000 0.823 127 V CB 1.011 32.871 31.823 0.062 0.000 1.009 127 V HN 0.720 nan 8.190 nan 0.000 0.436 128 N N 3.963 122.548 118.700 -0.192 0.000 2.408 128 N HA 0.204 4.944 4.740 0.000 0.000 0.257 128 N C 0.489 175.719 175.510 -0.466 0.000 1.064 128 N CA 0.113 52.820 53.050 -0.572 0.000 0.952 128 N CB 1.449 39.241 38.487 -1.158 0.000 1.093 128 N HN 0.804 nan 8.380 nan 0.000 0.490 129 N N 0.792 119.348 118.700 -0.240 0.000 2.011 129 N HA -0.051 4.689 4.740 0.000 0.000 0.228 129 N C -0.428 175.162 175.510 0.133 0.000 1.378 129 N CA -0.196 52.876 53.050 0.037 0.000 0.852 129 N CB 0.495 38.972 38.487 -0.018 0.000 1.111 129 N HN 0.238 nan 8.380 nan 0.000 0.497 130 V N 0.003 120.000 119.914 0.137 0.000 2.872 130 V HA 0.746 4.866 4.120 0.000 0.000 0.307 130 V C 0.302 176.517 176.094 0.203 0.000 1.072 130 V CA -0.073 62.321 62.300 0.156 0.000 1.148 130 V CB 0.625 32.533 31.823 0.142 0.000 0.954 130 V HN 0.245 nan 8.190 nan 0.000 0.490 131 A N 3.592 126.482 122.820 0.116 0.000 2.605 131 A HA 0.728 5.048 4.320 0.000 0.000 0.294 131 A C -0.955 176.651 177.584 0.036 0.000 1.062 131 A CA -0.882 51.212 52.037 0.095 0.000 0.682 131 A CB 1.661 20.756 19.000 0.158 0.000 1.278 131 A HN 0.910 nan 8.150 nan 0.000 0.410 132 Q N 0.146 119.960 119.800 0.023 0.000 2.397 132 Q HA 0.617 4.957 4.340 0.000 0.000 0.275 132 Q C -1.245 174.652 176.000 -0.172 0.000 1.090 132 Q CA -0.767 54.961 55.803 -0.125 0.000 0.809 132 Q CB 2.785 31.506 28.738 -0.028 0.000 1.362 132 Q HN 0.802 nan 8.270 nan 0.000 0.431 133 Q N 0.619 120.078 119.800 -0.568 0.000 2.315 133 Q HA 0.515 4.856 4.340 0.000 0.000 0.273 133 Q C -1.691 173.792 176.000 -0.862 0.000 1.053 133 Q CA -0.828 54.628 55.803 -0.578 0.000 0.817 133 Q CB 1.497 29.688 28.738 -0.911 0.000 1.326 133 Q HN 0.615 nan 8.270 nan 0.000 0.423 134 Y N 1.449 121.658 120.300 -0.151 0.000 2.646 134 Y HA 0.386 4.936 4.550 0.000 0.000 0.334 134 Y C -2.447 173.401 175.900 -0.087 0.000 1.004 134 Y CA -2.294 55.737 58.100 -0.114 0.000 1.301 134 Y CB 1.567 40.001 38.460 -0.045 0.000 1.093 134 Y HN 0.549 nan 8.280 nan 0.000 0.530 135 P HA 0.090 nan 4.420 nan 0.000 0.266 135 P C -0.523 176.815 177.300 0.063 0.000 1.195 135 P CA 0.117 63.222 63.100 0.009 0.000 0.768 135 P CB 0.783 32.485 31.700 0.004 0.000 0.838 136 Q N 1.410 121.254 119.800 0.074 0.000 2.416 136 Q HA 0.194 4.534 4.340 0.000 0.000 0.281 136 Q C 0.634 176.649 176.000 0.025 0.000 1.067 136 Q CA -0.628 55.201 55.803 0.045 0.000 0.809 136 Q CB 1.867 30.674 28.738 0.114 0.000 1.418 136 Q HN 0.407 nan 8.270 nan 0.000 0.411 137 Q N -0.064 119.683 119.800 -0.088 0.000 2.369 137 Q HA 0.157 4.497 4.340 0.000 0.000 0.206 137 Q C 0.421 176.463 176.000 0.069 0.000 0.963 137 Q CA 0.869 56.636 55.803 -0.060 0.000 0.894 137 Q CB 0.496 29.116 28.738 -0.197 0.000 0.965 137 Q HN 0.684 nan 8.270 nan 0.000 0.475 138 G N -1.033 107.878 108.800 0.185 0.000 2.523 138 G HA2 0.210 4.170 3.960 0.000 0.000 0.291 138 G HA3 0.210 4.170 3.960 0.000 0.000 0.291 138 G C -0.540 174.501 174.900 0.236 0.000 1.450 138 G CA -0.807 44.429 45.100 0.227 0.000 0.790 138 G HN 0.018 nan 8.290 nan 0.000 0.496 139 L N 0.539 121.851 121.223 0.148 0.000 2.127 139 L HA -0.031 4.309 4.340 0.000 0.000 0.211 139 L C 2.751 179.665 176.870 0.074 0.000 1.089 139 L CA 2.937 57.840 54.840 0.106 0.000 0.757 139 L CB -0.414 41.687 42.059 0.071 0.000 0.899 139 L HN 0.776 nan 8.230 nan 0.000 0.434 140 E N -1.400 118.817 120.200 0.029 0.000 2.333 140 E HA -0.278 4.072 4.350 0.000 0.000 0.198 140 E C 1.264 177.732 176.600 -0.220 0.000 1.007 140 E CA 1.442 57.765 56.400 -0.129 0.000 0.845 140 E CB -0.771 28.779 29.700 -0.250 0.000 0.766 140 E HN 0.676 nan 8.360 nan 0.000 0.507 141 Y N 0.563 120.878 120.300 0.025 0.000 2.468 141 Y HA 0.348 4.898 4.550 0.000 0.000 0.268 141 Y C 0.823 176.737 175.900 0.024 0.000 1.177 141 Y CA -0.292 57.822 58.100 0.023 0.000 1.265 141 Y CB 0.464 38.941 38.460 0.029 0.000 1.103 141 Y HN -0.111 nan 8.280 nan 0.000 0.522 142 I N 1.711 122.360 120.570 0.131 0.000 2.291 142 I HA 0.119 4.289 4.170 0.000 0.000 0.290 142 I C 0.511 176.655 176.117 0.044 0.000 1.050 142 I CA -0.613 60.743 61.300 0.093 0.000 1.245 142 I CB 0.703 38.762 38.000 0.099 0.000 1.405 142 I HN 0.095 nan 8.210 nan 0.000 0.478 143 T N 2.426 116.996 114.554 0.027 0.000 2.828 143 T HA 0.325 4.675 4.350 0.000 0.000 0.290 143 T C 1.313 176.010 174.700 -0.004 0.000 1.019 143 T CA -0.206 61.895 62.100 0.001 0.000 1.031 143 T CB 1.747 70.608 68.868 -0.012 0.000 1.001 143 T HN 0.602 nan 8.240 nan 0.000 0.531 144 A N 0.325 123.137 122.820 -0.014 0.000 1.933 144 A HA -0.083 4.237 4.320 0.000 0.000 0.218 144 A C 2.304 179.877 177.584 -0.018 0.000 1.175 144 A CA 1.864 53.889 52.037 -0.019 0.000 0.628 144 A CB -1.119 17.867 19.000 -0.024 0.000 0.814 144 A HN 1.054 nan 8.150 nan 0.000 0.444 145 E N -0.483 119.702 120.200 -0.024 0.000 2.058 145 E HA -0.304 4.046 4.350 0.000 0.000 0.194 145 E C 2.230 178.802 176.600 -0.046 0.000 0.997 145 E CA 1.562 57.942 56.400 -0.034 0.000 0.801 145 E CB -0.207 29.466 29.700 -0.045 0.000 0.746 145 E HN 0.779 nan 8.360 nan 0.000 0.450 146 Q N 0.219 119.984 119.800 -0.058 0.000 2.050 146 Q HA -0.204 4.136 4.340 0.000 0.000 0.202 146 Q C 2.421 178.434 176.000 0.021 0.000 0.980 146 Q CA 1.490 57.246 55.803 -0.079 0.000 0.840 146 Q CB -0.183 28.511 28.738 -0.073 0.000 0.898 146 Q HN 0.353 nan 8.270 nan 0.000 0.424 147 L N 1.254 122.508 121.223 0.053 0.000 1.990 147 L HA -0.224 4.116 4.340 0.000 0.000 0.213 147 L C 1.892 178.841 176.870 0.131 0.000 1.072 147 L CA 2.144 57.054 54.840 0.118 0.000 0.755 147 L CB -0.437 41.646 42.059 0.041 0.000 0.889 147 L HN 0.270 nan 8.230 nan 0.000 0.432 148 E N -0.693 119.526 120.200 0.032 0.000 2.072 148 E HA -0.255 4.095 4.350 0.000 0.000 0.191 148 E C 2.155 178.775 176.600 0.034 0.000 0.985 148 E CA 1.171 57.580 56.400 0.015 0.000 0.801 148 E CB -0.181 29.523 29.700 0.008 0.000 0.750 148 E HN 0.492 nan 8.360 nan 0.000 0.452 149 K N 0.736 121.153 120.400 0.029 0.000 2.026 149 K HA -0.150 4.170 4.320 0.000 0.000 0.208 149 K C 2.099 178.731 176.600 0.053 0.000 1.048 149 K CA 1.742 58.046 56.287 0.028 0.000 0.929 149 K CB -0.053 32.438 32.500 -0.016 0.000 0.713 149 K HN -0.007 nan 8.250 nan 0.000 0.439 150 T N 0.607 115.217 114.554 0.094 0.000 2.684 150 T HA -0.125 4.225 4.350 0.000 0.000 0.267 150 T C 1.527 176.172 174.700 -0.091 0.000 1.036 150 T CA 1.570 63.719 62.100 0.082 0.000 1.148 150 T CB -0.319 68.634 68.868 0.141 0.000 0.863 150 T HN 0.161 nan 8.240 nan 0.000 0.436 151 F N 1.057 120.852 119.950 -0.258 0.000 2.146 151 F HA 0.098 4.625 4.527 0.000 0.000 0.298 151 F C 2.610 177.932 175.800 -0.797 0.000 1.096 151 F CA 0.813 58.484 58.000 -0.548 0.000 1.275 151 F CB -0.295 38.301 39.000 -0.673 0.000 1.008 151 F HN -0.048 nan 8.300 nan 0.000 0.480 152 R N 0.022 120.293 120.500 -0.382 0.000 2.091 152 R HA -0.190 4.150 4.340 0.000 0.000 0.238 152 R C 2.152 178.448 176.300 -0.006 0.000 1.136 152 R CA 1.747 57.744 56.100 -0.171 0.000 0.959 152 R CB -0.517 29.832 30.300 0.083 0.000 0.856 152 R HN 0.306 nan 8.270 nan 0.000 0.437 153 I N 0.913 121.475 120.570 -0.014 0.000 2.400 153 I HA -0.100 4.070 4.170 0.000 0.000 0.248 153 I C 1.082 177.203 176.117 0.007 0.000 1.109 153 I CA 1.330 62.658 61.300 0.048 0.000 1.425 153 I CB -0.125 37.917 38.000 0.070 0.000 1.094 153 I HN 0.120 nan 8.210 nan 0.000 0.425 154 N N 0.050 118.666 118.700 -0.139 0.000 2.270 154 N HA -0.056 4.684 4.740 0.000 0.000 0.181 154 N C 1.584 176.775 175.510 -0.532 0.000 1.016 154 N CA 1.526 54.401 53.050 -0.291 0.000 0.870 154 N CB 0.134 38.392 38.487 -0.381 0.000 0.979 154 N HN 0.458 nan 8.380 nan 0.000 0.431 155 I N -1.691 118.639 120.570 -0.400 0.000 4.228 155 I HA 0.173 4.343 4.170 0.000 0.000 0.298 155 I C 0.810 176.985 176.117 0.096 0.000 1.206 155 I CA 0.263 61.378 61.300 -0.309 0.000 1.322 155 I CB -0.029 37.819 38.000 -0.254 0.000 1.411 155 I HN -0.263 nan 8.210 nan 0.000 0.454 156 F N 1.617 121.539 119.950 -0.047 0.000 2.216 156 F HA -0.125 4.402 4.527 0.000 0.000 0.300 156 F C 2.925 178.667 175.800 -0.097 0.000 1.085 156 F CA 1.240 59.162 58.000 -0.131 0.000 1.326 156 F CB -1.906 37.044 39.000 -0.084 0.000 1.027 156 F HN 0.312 nan 8.300 nan 0.000 0.497 157 S N -0.739 115.124 115.700 0.272 0.000 2.402 157 S HA -0.215 4.255 4.470 0.000 0.000 0.229 157 S C 1.972 176.740 174.600 0.280 0.000 1.021 157 S CA 0.844 59.222 58.200 0.295 0.000 0.974 157 S CB -1.114 62.252 63.200 0.278 0.000 0.800 157 S HN 0.280 nan 8.310 nan 0.000 0.484 158 Y N 0.987 121.281 120.300 -0.009 0.000 2.181 158 Y HA 0.107 4.657 4.550 0.000 0.000 0.288 158 Y C 2.075 177.868 175.900 -0.178 0.000 1.146 158 Y CA 0.174 58.208 58.100 -0.110 0.000 1.164 158 Y CB -1.078 37.213 38.460 -0.282 0.000 0.982 158 Y HN 0.261 nan 8.280 nan 0.000 0.515 159 F N -0.555 119.264 119.950 -0.217 0.000 2.075 159 F HA -0.260 4.267 4.527 0.000 0.000 0.297 159 F C 2.625 178.412 175.800 -0.022 0.000 1.113 159 F CA 1.838 59.721 58.000 -0.195 0.000 1.218 159 F CB -0.495 38.302 39.000 -0.338 0.000 0.984 159 F HN 0.155 nan 8.300 nan 0.000 0.472 160 H N -0.870 118.369 119.070 0.280 0.000 2.357 160 H HA -0.088 4.468 4.556 0.000 0.000 0.301 160 H C 2.518 177.924 175.328 0.131 0.000 1.082 160 H CA 1.681 57.836 56.048 0.178 0.000 1.342 160 H CB -0.935 28.913 29.762 0.143 0.000 1.389 160 H HN 0.128 nan 8.280 nan 0.000 0.511 161 V N 0.833 120.884 119.914 0.229 0.000 2.307 161 V HA -0.217 3.903 4.120 0.000 0.000 0.245 161 V C 2.452 178.618 176.094 0.119 0.000 1.045 161 V CA 2.188 64.565 62.300 0.128 0.000 1.024 161 V CB -0.819 31.043 31.823 0.065 0.000 0.651 161 V HN 0.453 nan 8.190 nan 0.000 0.449 162 T N -0.251 114.385 114.554 0.137 0.000 2.746 162 T HA -0.255 4.096 4.350 0.000 0.000 0.267 162 T C 1.932 176.715 174.700 0.138 0.000 1.039 162 T CA 1.864 64.047 62.100 0.139 0.000 1.142 162 T CB -0.236 68.765 68.868 0.223 0.000 0.866 162 T HN 0.479 nan 8.240 nan 0.000 0.444 163 K N 1.229 121.732 120.400 0.173 0.000 2.063 163 K HA -0.078 4.242 4.320 0.000 0.000 0.208 163 K C 2.451 179.127 176.600 0.127 0.000 1.048 163 K CA 1.381 57.764 56.287 0.159 0.000 0.928 163 K CB -0.330 32.298 32.500 0.213 0.000 0.713 163 K HN 0.295 nan 8.250 nan 0.000 0.442 164 A N 0.734 123.636 122.820 0.136 0.000 1.968 164 A HA 0.007 4.327 4.320 0.000 0.000 0.217 164 A C 2.254 179.939 177.584 0.168 0.000 1.169 164 A CA 1.513 53.626 52.037 0.127 0.000 0.638 164 A CB -0.585 18.482 19.000 0.112 0.000 0.812 164 A HN 0.486 nan 8.150 nan 0.000 0.446 165 A N -0.082 122.828 122.820 0.149 0.000 2.015 165 A HA 0.027 4.347 4.320 0.000 0.000 0.219 165 A C 2.053 179.725 177.584 0.147 0.000 1.163 165 A CA 1.168 53.310 52.037 0.174 0.000 0.646 165 A CB -0.560 18.502 19.000 0.103 0.000 0.806 165 A HN 0.473 nan 8.150 nan 0.000 0.448 166 L N 0.575 121.848 121.223 0.083 0.000 2.051 166 L HA -0.246 4.094 4.340 0.000 0.000 0.214 166 L C 2.857 179.718 176.870 -0.015 0.000 1.076 166 L CA 1.835 56.696 54.840 0.035 0.000 0.758 166 L CB -0.673 41.402 42.059 0.027 0.000 0.890 166 L HN 0.637 nan 8.230 nan 0.000 0.433 167 S N -2.112 113.536 115.700 -0.087 0.000 2.547 167 S HA -0.128 4.343 4.470 0.000 0.000 0.235 167 S C 1.497 175.884 174.600 -0.354 0.000 0.980 167 S CA 0.537 58.599 58.200 -0.231 0.000 0.941 167 S CB -0.411 62.600 63.200 -0.315 0.000 0.763 167 S HN 0.510 nan 8.310 nan 0.000 0.532 168 H N 0.012 119.088 119.070 0.009 0.000 2.874 168 H HA 0.437 4.993 4.556 0.000 0.000 0.264 168 H C 0.170 175.501 175.328 0.004 0.000 1.007 168 H CA -0.208 55.844 56.048 0.006 0.000 1.207 168 H CB 0.363 30.130 29.762 0.007 0.000 1.487 168 H HN 0.370 nan 8.280 nan 0.000 0.505 169 L N 2.763 124.041 121.223 0.091 0.000 2.334 169 L HA 0.285 4.625 4.340 0.000 0.000 0.277 169 L C 0.490 177.374 176.870 0.023 0.000 1.075 169 L CA -0.265 54.606 54.840 0.053 0.000 0.804 169 L CB 1.280 43.363 42.059 0.039 0.000 1.174 169 L HN 0.140 nan 8.230 nan 0.000 0.438 170 K N 1.471 121.880 120.400 0.016 0.000 2.283 170 K HA 0.429 4.749 4.320 0.000 0.000 0.257 170 K C -1.067 175.533 176.600 -0.001 0.000 1.066 170 K CA -1.067 55.223 56.287 0.005 0.000 0.891 170 K CB 0.979 33.484 32.500 0.008 0.000 1.438 170 K HN 0.386 nan 8.250 nan 0.000 0.464 171 Q N -0.119 119.679 119.800 -0.003 0.000 2.304 171 Q HA 0.098 4.439 4.340 0.000 0.000 0.315 171 Q C 0.604 176.599 176.000 -0.007 0.000 1.075 171 Q CA 1.742 57.542 55.803 -0.006 0.000 0.988 171 Q CB 0.037 28.773 28.738 -0.004 0.000 1.146 171 Q HN 0.990 nan 8.270 nan 0.000 0.383 172 G N 2.469 111.262 108.800 -0.011 0.000 2.195 172 G HA2 -0.197 3.764 3.960 0.000 0.000 0.246 172 G HA3 -0.197 3.764 3.960 0.000 0.000 0.246 172 G C -0.178 174.710 174.900 -0.020 0.000 0.984 172 G CA 0.034 45.125 45.100 -0.016 0.000 0.633 172 G HN 0.617 nan 8.290 nan 0.000 0.525 173 D N -0.286 120.106 120.400 -0.014 0.000 2.383 173 D HA 0.667 5.307 4.640 0.000 0.000 0.248 173 D C 0.394 176.684 176.300 -0.017 0.000 1.170 173 D CA 0.093 54.086 54.000 -0.011 0.000 0.977 173 D CB 1.867 42.669 40.800 0.004 0.000 1.120 173 D HN 0.345 nan 8.370 nan 0.000 0.481 174 V N 0.683 120.591 119.914 -0.010 0.000 2.932 174 V HA 0.432 4.552 4.120 0.000 0.000 0.307 174 V C -0.421 175.679 176.094 0.009 0.000 1.147 174 V CA -0.749 61.544 62.300 -0.012 0.000 0.951 174 V CB 2.140 33.950 31.823 -0.020 0.000 1.031 174 V HN 0.343 nan 8.190 nan 0.000 0.426 175 I N 4.389 124.959 120.570 0.001 0.000 2.465 175 I HA 0.586 4.756 4.170 0.000 0.000 0.291 175 I C -0.977 175.155 176.117 0.025 0.000 1.014 175 I CA -0.436 60.873 61.300 0.014 0.000 1.093 175 I CB 1.997 39.989 38.000 -0.014 0.000 1.267 175 I HN 0.414 nan 8.210 nan 0.000 0.431 176 I N 5.784 126.393 120.570 0.065 0.000 2.498 176 I HA 0.384 4.555 4.170 0.000 0.000 0.290 176 I C -0.802 175.373 176.117 0.095 0.000 1.032 176 I CA -0.699 60.648 61.300 0.079 0.000 1.073 176 I CB 1.816 39.905 38.000 0.148 0.000 1.251 176 I HN 0.485 nan 8.210 nan 0.000 0.426 177 N N 3.774 122.541 118.700 0.111 0.000 2.372 177 N HA 0.348 5.089 4.740 0.000 0.000 0.285 177 N C -0.844 174.806 175.510 0.232 0.000 1.008 177 N CA -0.507 52.662 53.050 0.199 0.000 0.880 177 N CB 2.223 40.908 38.487 0.330 0.000 1.239 177 N HN 0.450 nan 8.380 nan 0.000 0.484 178 T N 1.361 116.099 114.554 0.308 0.000 2.761 178 T HA 0.481 4.831 4.350 0.000 0.000 0.296 178 T C 0.754 175.601 174.700 0.245 0.000 0.934 178 T CA -0.367 61.901 62.100 0.280 0.000 1.091 178 T CB 1.019 70.069 68.868 0.302 0.000 0.896 178 T HN 0.567 nan 8.240 nan 0.000 0.515 179 A N 3.205 126.113 122.820 0.146 0.000 3.774 179 A HA 0.936 5.256 4.320 0.000 0.000 0.171 179 A C 0.468 178.105 177.584 0.088 0.000 1.655 179 A CA -0.449 51.639 52.037 0.086 0.000 1.543 179 A CB 0.476 19.544 19.000 0.113 0.000 1.659 179 A HN 0.790 nan 8.150 nan 0.000 0.636 180 S N -2.647 113.127 115.700 0.124 0.000 2.614 180 S HA 0.247 4.717 4.470 0.000 0.000 0.280 180 S C 0.346 175.093 174.600 0.245 0.000 1.111 180 S CA 0.012 58.312 58.200 0.167 0.000 0.847 180 S CB 0.365 63.667 63.200 0.170 0.000 1.079 180 S HN 1.058 nan 8.310 nan 0.000 0.452 181 I N 3.531 124.236 120.570 0.225 0.000 2.423 181 I HA -0.128 4.042 4.170 0.000 0.000 0.254 181 I C 2.028 178.313 176.117 0.280 0.000 1.151 181 I CA 2.369 63.816 61.300 0.245 0.000 1.421 181 I CB -0.085 38.007 38.000 0.154 0.000 1.079 181 I HN 0.685 nan 8.210 nan 0.000 0.431 182 V N -0.831 119.226 119.914 0.239 0.000 2.759 182 V HA -0.115 4.005 4.120 0.000 0.000 0.256 182 V C 2.474 178.653 176.094 0.142 0.000 1.080 182 V CA 1.454 63.874 62.300 0.200 0.000 1.101 182 V CB -1.439 30.534 31.823 0.250 0.000 0.698 182 V HN 0.384 nan 8.190 nan 0.000 0.477 183 A N -0.832 122.067 122.820 0.132 0.000 2.015 183 A HA -0.015 4.305 4.320 0.000 0.000 0.219 183 A C 1.937 179.452 177.584 -0.115 0.000 1.163 183 A CA 1.758 53.780 52.037 -0.026 0.000 0.646 183 A CB -0.637 18.305 19.000 -0.096 0.000 0.806 183 A HN 0.696 nan 8.150 nan 0.000 0.448 184 Y N -0.993 119.349 120.300 0.070 0.000 2.441 184 Y HA 0.117 4.668 4.550 0.000 0.000 0.288 184 Y C 2.230 178.154 175.900 0.041 0.000 1.118 184 Y CA 1.035 59.172 58.100 0.062 0.000 1.215 184 Y CB 0.325 38.836 38.460 0.085 0.000 1.118 184 Y HN 0.327 nan 8.280 nan 0.000 0.547 185 E N -0.442 119.877 120.200 0.199 0.000 2.413 185 E HA 0.291 4.641 4.350 0.000 0.000 0.203 185 E C 0.678 177.333 176.600 0.091 0.000 0.957 185 E CA 0.382 56.854 56.400 0.120 0.000 0.950 185 E CB 0.704 30.467 29.700 0.105 0.000 0.957 185 E HN 0.334 nan 8.360 nan 0.000 0.497 186 G N 2.141 111.000 108.800 0.098 0.000 2.733 186 G HA2 -0.210 3.750 3.960 0.000 0.000 0.686 186 G HA3 -0.210 3.750 3.960 0.000 0.000 0.686 186 G C -0.811 174.152 174.900 0.105 0.000 1.373 186 G CA -0.345 44.807 45.100 0.088 0.000 0.838 186 G HN 0.153 nan 8.290 nan 0.000 0.588 187 N N 0.432 119.201 118.700 0.115 0.000 2.549 187 N HA 0.228 4.968 4.740 0.000 0.000 0.290 187 N C 1.264 176.843 175.510 0.116 0.000 1.122 187 N CA 0.147 53.272 53.050 0.124 0.000 0.885 187 N CB 1.469 40.059 38.487 0.171 0.000 1.455 187 N HN 0.862 nan 8.380 nan 0.000 0.521 188 E N 0.776 121.032 120.200 0.094 0.000 2.209 188 E HA -0.177 4.173 4.350 0.000 0.000 0.196 188 E C 0.707 177.367 176.600 0.099 0.000 0.993 188 E CA 1.769 58.221 56.400 0.086 0.000 0.819 188 E CB -0.145 29.595 29.700 0.067 0.000 0.745 188 E HN 0.587 nan 8.360 nan 0.000 0.477 189 T N -1.488 113.135 114.554 0.115 0.000 3.086 189 T HA 0.250 4.600 4.350 0.000 0.000 0.250 189 T C 0.885 175.667 174.700 0.136 0.000 1.074 189 T CA -0.274 61.901 62.100 0.124 0.000 0.988 189 T CB 0.072 69.025 68.868 0.143 0.000 0.988 189 T HN 0.110 nan 8.240 nan 0.000 0.530 190 L N 1.185 122.497 121.223 0.148 0.000 2.725 190 L HA 0.498 4.838 4.340 0.000 0.000 0.270 190 L C 0.888 177.871 176.870 0.187 0.000 1.422 190 L CA -0.306 54.630 54.840 0.160 0.000 0.770 190 L CB 0.384 42.538 42.059 0.159 0.000 1.081 190 L HN 0.138 nan 8.230 nan 0.000 0.527 191 I N 0.176 120.837 120.570 0.152 0.000 2.179 191 I HA -0.253 3.917 4.170 0.000 0.000 0.242 191 I C 2.209 178.411 176.117 0.142 0.000 1.088 191 I CA 1.571 62.952 61.300 0.135 0.000 1.357 191 I CB -0.050 38.021 38.000 0.118 0.000 1.051 191 I HN 0.556 nan 8.210 nan 0.000 0.409 192 D N 0.569 121.068 120.400 0.165 0.000 2.097 192 D HA -0.302 4.338 4.640 0.000 0.000 0.197 192 D C 2.182 178.517 176.300 0.059 0.000 0.984 192 D CA 1.456 55.568 54.000 0.187 0.000 0.826 192 D CB -1.095 39.844 40.800 0.231 0.000 0.973 192 D HN 0.468 nan 8.370 nan 0.000 0.460 193 Y N 2.146 122.421 120.300 -0.041 0.000 2.128 193 Y HA -0.272 4.278 4.550 0.000 0.000 0.284 193 Y C 2.639 178.466 175.900 -0.121 0.000 1.154 193 Y CA 2.928 60.960 58.100 -0.114 0.000 1.149 193 Y CB -0.451 37.970 38.460 -0.065 0.000 0.976 193 Y HN 0.116 nan 8.280 nan 0.000 0.505 194 S N 0.325 116.052 115.700 0.044 0.000 2.382 194 S HA -0.200 4.270 4.470 0.000 0.000 0.228 194 S C 2.216 176.735 174.600 -0.135 0.000 1.027 194 S CA 0.995 59.169 58.200 -0.043 0.000 0.991 194 S CB -1.106 62.150 63.200 0.093 0.000 0.823 194 S HN 0.560 nan 8.310 nan 0.000 0.469 195 A N 2.258 125.023 122.820 -0.092 0.000 1.902 195 A HA -0.059 4.261 4.320 0.000 0.000 0.217 195 A C 2.620 180.040 177.584 -0.273 0.000 1.181 195 A CA 2.360 54.360 52.037 -0.062 0.000 0.623 195 A CB -1.829 17.267 19.000 0.160 0.000 0.818 195 A HN 0.834 nan 8.150 nan 0.000 0.443 196 T N -2.453 111.727 114.554 -0.623 0.000 2.867 196 T HA -0.115 4.235 4.350 0.000 0.000 0.268 196 T C 1.781 176.170 174.700 -0.518 0.000 1.057 196 T CA 1.460 63.081 62.100 -0.799 0.000 1.136 196 T CB -0.200 68.070 68.868 -0.997 0.000 0.874 196 T HN 0.295 nan 8.240 nan 0.000 0.466 197 K N 1.276 121.383 120.400 -0.487 0.000 2.103 197 K HA 0.146 4.466 4.320 0.000 0.000 0.204 197 K C 2.652 179.134 176.600 -0.196 0.000 1.052 197 K CA 1.256 57.331 56.287 -0.354 0.000 0.945 197 K CB -1.165 31.116 32.500 -0.365 0.000 0.722 197 K HN 0.551 nan 8.250 nan 0.000 0.443 198 G N 1.276 109.974 108.800 -0.169 0.000 2.422 198 G HA2 -0.219 3.741 3.960 0.000 0.000 0.218 198 G HA3 -0.219 3.741 3.960 0.000 0.000 0.218 198 G C 1.706 176.569 174.900 -0.062 0.000 1.146 198 G CA 1.077 46.106 45.100 -0.117 0.000 0.769 198 G HN 0.358 nan 8.290 nan 0.000 0.547 199 A N 0.745 123.529 122.820 -0.060 0.000 1.933 199 A HA 0.043 4.363 4.320 0.000 0.000 0.218 199 A C 2.380 179.996 177.584 0.053 0.000 1.175 199 A CA 1.238 53.291 52.037 0.028 0.000 0.628 199 A CB -0.334 18.687 19.000 0.035 0.000 0.814 199 A HN 0.383 nan 8.150 nan 0.000 0.444 200 I N -0.558 119.978 120.570 -0.056 0.000 2.226 200 I HA -0.206 3.964 4.170 0.000 0.000 0.245 200 I C 2.341 178.543 176.117 0.141 0.000 1.100 200 I CA 0.985 62.299 61.300 0.023 0.000 1.374 200 I CB -0.286 37.641 38.000 -0.122 0.000 1.057 200 I HN 0.155 nan 8.210 nan 0.000 0.413 201 V N 1.076 121.023 119.914 0.056 0.000 2.255 201 V HA -0.332 3.788 4.120 0.000 0.000 0.247 201 V C 2.713 178.846 176.094 0.066 0.000 1.051 201 V CA 2.180 64.512 62.300 0.054 0.000 1.018 201 V CB -1.056 30.742 31.823 -0.041 0.000 0.641 201 V HN 0.511 nan 8.190 nan 0.000 0.445 202 A N -0.610 122.252 122.820 0.071 0.000 1.898 202 A HA -0.225 4.095 4.320 0.000 0.000 0.216 202 A C 2.109 179.768 177.584 0.126 0.000 1.181 202 A CA 1.907 53.994 52.037 0.084 0.000 0.620 202 A CB -0.728 18.328 19.000 0.092 0.000 0.819 202 A HN 0.532 nan 8.150 nan 0.000 0.442 203 F N 1.654 121.610 119.950 0.010 0.000 2.091 203 F HA -0.199 4.329 4.527 0.000 0.000 0.299 203 F C 2.408 178.173 175.800 -0.057 0.000 1.103 203 F CA 2.390 60.362 58.000 -0.046 0.000 1.228 203 F CB -0.835 38.104 39.000 -0.102 0.000 0.984 203 F HN 0.213 nan 8.300 nan 0.000 0.477 204 T N 0.855 115.378 114.554 -0.051 0.000 2.684 204 T HA -0.197 4.153 4.350 0.000 0.000 0.267 204 T C 2.032 176.641 174.700 -0.151 0.000 1.036 204 T CA 1.866 63.877 62.100 -0.147 0.000 1.148 204 T CB -0.286 68.588 68.868 0.011 0.000 0.863 204 T HN 0.283 nan 8.240 nan 0.000 0.436 205 R N 0.907 121.366 120.500 -0.068 0.000 2.066 205 R HA -0.003 4.337 4.340 0.000 0.000 0.232 205 R C 2.961 179.211 176.300 -0.084 0.000 1.131 205 R CA 1.554 57.621 56.100 -0.054 0.000 0.955 205 R CB -0.376 29.918 30.300 -0.010 0.000 0.851 205 R HN 0.247 nan 8.270 nan 0.000 0.432 206 S N 1.147 116.794 115.700 -0.089 0.000 2.368 206 S HA -0.102 4.369 4.470 0.000 0.000 0.224 206 S C 1.811 176.320 174.600 -0.153 0.000 1.029 206 S CA 0.828 58.977 58.200 -0.084 0.000 0.988 206 S CB -0.192 62.991 63.200 -0.028 0.000 0.838 206 S HN 0.130 nan 8.310 nan 0.000 0.462 207 L N 2.387 123.432 121.223 -0.298 0.000 2.093 207 L HA -0.071 4.269 4.340 0.000 0.000 0.208 207 L C 2.453 179.190 176.870 -0.221 0.000 1.085 207 L CA 1.812 56.444 54.840 -0.348 0.000 0.755 207 L CB -0.936 40.714 42.059 -0.683 0.000 0.904 207 L HN 0.416 nan 8.230 nan 0.000 0.435 208 S N -1.516 114.071 115.700 -0.189 0.000 2.370 208 S HA -0.239 4.231 4.470 0.000 0.000 0.226 208 S C 1.851 176.392 174.600 -0.098 0.000 1.033 208 S CA 1.121 59.245 58.200 -0.128 0.000 1.011 208 S CB -0.607 62.530 63.200 -0.105 0.000 0.852 208 S HN 0.548 nan 8.310 nan 0.000 0.457 209 Q N 1.115 120.862 119.800 -0.088 0.000 2.123 209 Q HA 0.045 4.385 4.340 0.000 0.000 0.199 209 Q C 2.513 178.478 176.000 -0.058 0.000 0.966 209 Q CA 1.385 57.150 55.803 -0.063 0.000 0.845 209 Q CB -1.046 27.663 28.738 -0.048 0.000 0.907 209 Q HN 0.658 nan 8.270 nan 0.000 0.439 210 S N 0.329 115.988 115.700 -0.069 0.000 2.368 210 S HA -0.052 4.418 4.470 0.000 0.000 0.225 210 S C 1.698 176.267 174.600 -0.052 0.000 1.030 210 S CA 0.822 58.988 58.200 -0.056 0.000 0.999 210 S CB 0.033 63.193 63.200 -0.067 0.000 0.844 210 S HN 0.345 nan 8.310 nan 0.000 0.459 211 L N 0.814 121.996 121.223 -0.067 0.000 2.640 211 L HA 0.300 4.640 4.340 0.000 0.000 0.230 211 L C 2.002 178.843 176.870 -0.048 0.000 1.123 211 L CA -0.010 54.797 54.840 -0.056 0.000 0.900 211 L CB 0.116 42.135 42.059 -0.067 0.000 1.146 211 L HN 0.199 nan 8.230 nan 0.000 0.484 212 V N 0.424 120.307 119.914 -0.051 0.000 2.407 212 V HA -0.287 3.833 4.120 0.000 0.000 0.248 212 V C 2.161 178.236 176.094 -0.032 0.000 1.055 212 V CA 1.995 64.267 62.300 -0.047 0.000 1.049 212 V CB -0.042 31.748 31.823 -0.054 0.000 0.662 212 V HN 0.585 nan 8.190 nan 0.000 0.455 213 Q N -0.860 118.924 119.800 -0.026 0.000 2.435 213 Q HA -0.077 4.263 4.340 0.000 0.000 0.207 213 Q C 1.819 177.810 176.000 -0.015 0.000 0.956 213 Q CA 0.711 56.504 55.803 -0.017 0.000 0.917 213 Q CB 0.001 28.731 28.738 -0.013 0.000 0.997 213 Q HN 0.598 nan 8.270 nan 0.000 0.497 214 K N -0.458 119.930 120.400 -0.019 0.000 2.444 214 K HA 0.075 4.395 4.320 0.000 0.000 0.193 214 K C 0.763 177.353 176.600 -0.016 0.000 1.024 214 K CA 0.462 56.739 56.287 -0.016 0.000 1.077 214 K CB 0.547 33.036 32.500 -0.019 0.000 0.833 214 K HN 0.280 nan 8.250 nan 0.000 0.517 215 G N 2.121 110.911 108.800 -0.018 0.000 2.160 215 G HA2 -0.259 3.702 3.960 0.000 0.000 0.251 215 G HA3 -0.259 3.702 3.960 0.000 0.000 0.251 215 G C -0.020 174.867 174.900 -0.022 0.000 1.008 215 G CA -0.059 45.031 45.100 -0.016 0.000 0.724 215 G HN 0.269 nan 8.290 nan 0.000 0.514 216 I N 0.650 121.203 120.570 -0.029 0.000 2.355 216 I HA 0.406 4.576 4.170 0.000 0.000 0.288 216 I C 0.846 176.934 176.117 -0.047 0.000 0.999 216 I CA -0.851 60.429 61.300 -0.033 0.000 1.163 216 I CB 1.132 39.113 38.000 -0.031 0.000 1.316 216 I HN 0.020 nan 8.210 nan 0.000 0.454 217 R N 4.809 125.279 120.500 -0.049 0.000 2.459 217 R HA 0.706 5.046 4.340 0.000 0.000 0.281 217 R C -1.055 175.207 176.300 -0.063 0.000 1.050 217 R CA -0.705 55.358 56.100 -0.061 0.000 1.055 217 R CB 1.758 32.019 30.300 -0.065 0.000 1.045 217 R HN 0.330 nan 8.270 nan 0.000 0.495 218 V N 3.018 122.887 119.914 -0.075 0.000 2.524 218 V HA 0.378 4.498 4.120 0.000 0.000 0.297 218 V C -0.573 175.480 176.094 -0.068 0.000 1.035 218 V CA -0.892 61.359 62.300 -0.081 0.000 0.867 218 V CB 1.560 33.302 31.823 -0.134 0.000 1.004 218 V HN 0.818 nan 8.190 nan 0.000 0.426 219 N N 1.976 120.649 118.700 -0.045 0.000 2.902 219 N HA 0.779 5.519 4.740 0.000 0.000 0.268 219 N C -0.368 175.129 175.510 -0.022 0.000 1.450 219 N CA -0.364 52.665 53.050 -0.035 0.000 0.819 219 N CB 2.921 41.386 38.487 -0.037 0.000 1.540 219 N HN 0.808 nan 8.380 nan 0.000 0.545 220 G N -0.610 108.169 108.800 -0.035 0.000 2.680 220 G HA2 0.628 4.588 3.960 0.000 0.000 0.290 220 G HA3 0.628 4.588 3.960 0.000 0.000 0.290 220 G C -1.519 173.296 174.900 -0.141 0.000 1.355 220 G CA -0.334 44.739 45.100 -0.044 0.000 0.903 220 G HN 0.251 nan 8.290 nan 0.000 0.474 221 V N 0.070 119.881 119.914 -0.172 0.000 2.588 221 V HA 0.702 4.822 4.120 0.000 0.000 0.304 221 V C 0.046 176.069 176.094 -0.118 0.000 1.042 221 V CA -0.716 61.436 62.300 -0.245 0.000 0.877 221 V CB 1.614 33.145 31.823 -0.488 0.000 0.996 221 V HN 1.203 nan 8.190 nan 0.000 0.425 222 A N 6.983 129.686 122.820 -0.194 0.000 2.511 222 A HA 0.827 5.147 4.320 0.000 0.000 0.340 222 A C -2.735 174.839 177.584 -0.016 0.000 1.396 222 A CA -1.573 50.404 52.037 -0.099 0.000 0.887 222 A CB 0.419 19.266 19.000 -0.256 0.000 1.145 222 A HN 0.588 nan 8.150 nan 0.000 0.497 223 P HA 0.380 nan 4.420 nan 0.000 0.274 223 P C 0.809 178.174 177.300 0.109 0.000 1.237 223 P CA 0.078 63.234 63.100 0.093 0.000 0.793 223 P CB 1.230 33.013 31.700 0.138 0.000 0.977 224 G N 1.192 110.044 108.800 0.086 0.000 2.773 224 G HA2 0.419 4.379 3.960 0.000 0.000 0.186 224 G HA3 0.419 4.379 3.960 0.000 0.000 0.186 224 G C -2.357 172.597 174.900 0.091 0.000 1.411 224 G CA -1.097 44.045 45.100 0.070 0.000 1.054 224 G HN 0.369 nan 8.290 nan 0.000 0.579 225 P HA 0.307 nan 4.420 nan 0.000 0.275 225 P C -0.889 176.493 177.300 0.137 0.000 1.276 225 P CA 0.076 63.145 63.100 -0.053 0.000 0.782 225 P CB 0.904 32.149 31.700 -0.759 0.000 0.851 226 I N 3.126 123.970 120.570 0.457 0.000 2.474 226 I HA 0.236 4.406 4.170 0.000 0.000 0.294 226 I C 0.376 176.841 176.117 0.579 0.000 1.005 226 I CA -1.516 60.027 61.300 0.405 0.000 1.113 226 I CB 1.628 39.762 38.000 0.224 0.000 1.289 226 I HN 0.491 nan 8.210 nan 0.000 0.436 227 W N 7.817 129.288 121.300 0.284 0.000 2.666 227 W HA 0.234 4.894 4.660 -0.000 0.000 0.365 227 W C -0.490 176.058 176.519 0.048 0.000 1.224 227 W CA 0.100 57.536 57.345 0.152 0.000 1.515 227 W CB 0.540 30.085 29.460 0.142 0.000 1.562 227 W HN 0.741 nan 8.180 nan 0.000 0.455 228 T N 2.377 116.713 114.554 -0.364 0.000 2.841 228 T HA 0.369 4.719 4.350 0.000 0.000 0.296 228 T C -2.294 172.086 174.700 -0.534 0.000 1.166 228 T CA -1.598 60.276 62.100 -0.376 0.000 1.007 228 T CB 2.154 70.924 68.868 -0.164 0.000 1.253 228 T HN 0.005 nan 8.240 nan 0.000 0.511 229 P HA 0.030 nan 4.420 nan 0.000 0.223 229 P C 1.529 178.628 177.300 -0.334 0.000 1.144 229 P CA 0.153 63.030 63.100 -0.371 0.000 0.783 229 P CB -0.026 31.515 31.700 -0.265 0.000 0.771 230 L N -1.037 120.009 121.223 -0.296 0.000 2.131 230 L HA -0.144 4.196 4.340 0.000 0.000 0.210 230 L C 1.860 178.521 176.870 -0.348 0.000 1.092 230 L CA 1.791 56.458 54.840 -0.289 0.000 0.759 230 L CB -0.838 41.091 42.059 -0.217 0.000 0.903 230 L HN -0.140 nan 8.230 nan 0.000 0.435 231 I N 0.754 121.104 120.570 -0.367 0.000 2.130 231 I HA -0.086 4.084 4.170 0.000 0.000 0.234 231 I C -0.293 175.704 176.117 -0.200 0.000 1.067 231 I CA 1.267 62.376 61.300 -0.317 0.000 1.339 231 I CB -3.079 34.557 38.000 -0.606 0.000 1.073 231 I HN 0.225 nan 8.210 nan 0.000 0.405 232 P HA -0.049 nan 4.420 nan 0.000 0.230 232 P C 1.416 178.545 177.300 -0.285 0.000 1.158 232 P CA 1.207 64.219 63.100 -0.147 0.000 0.769 232 P CB -0.103 31.494 31.700 -0.173 0.000 0.807 233 S N -1.298 114.206 115.700 -0.327 0.000 2.524 233 S HA 0.037 4.507 4.470 0.000 0.000 0.216 233 S C 1.800 176.217 174.600 -0.305 0.000 0.987 233 S CA 0.716 58.698 58.200 -0.363 0.000 0.909 233 S CB -0.685 62.338 63.200 -0.295 0.000 0.781 233 S HN 0.268 nan 8.310 nan 0.000 0.521 234 S N -0.192 115.317 115.700 -0.319 0.000 2.691 234 S HA 0.443 4.913 4.470 0.000 0.000 0.241 234 S C 0.100 174.538 174.600 -0.270 0.000 1.077 234 S CA -0.506 57.444 58.200 -0.417 0.000 0.900 234 S CB -0.476 62.247 63.200 -0.795 0.000 0.805 234 S HN 0.311 nan 8.310 nan 0.000 0.529 235 F N 3.822 123.780 119.950 0.014 0.000 2.378 235 F HA 0.527 5.054 4.527 -0.000 0.000 0.325 235 F C 0.565 176.442 175.800 0.128 0.000 1.097 235 F CA -1.605 56.425 58.000 0.049 0.000 1.079 235 F CB 0.356 39.368 39.000 0.021 0.000 1.240 235 F HN 0.226 nan 8.300 nan 0.000 0.519 236 D N -0.535 120.002 120.400 0.228 0.000 2.360 236 D HA 0.063 4.703 4.640 0.000 0.000 0.242 236 D C 0.535 176.891 176.300 0.095 0.000 1.184 236 D CA -0.297 53.710 54.000 0.011 0.000 0.930 236 D CB 0.377 41.153 40.800 -0.041 0.000 1.161 236 D HN 0.657 nan 8.370 nan 0.000 0.447 237 E N -0.653 119.569 120.200 0.037 0.000 2.209 237 E HA -0.205 4.145 4.350 0.000 0.000 0.196 237 E C 1.525 178.167 176.600 0.070 0.000 0.993 237 E CA 0.649 57.102 56.400 0.089 0.000 0.819 237 E CB 0.037 29.776 29.700 0.065 0.000 0.745 237 E HN 0.353 nan 8.360 nan 0.000 0.477 238 K N 1.432 121.856 120.400 0.039 0.000 2.007 238 K HA -0.141 4.179 4.320 0.000 0.000 0.206 238 K C 2.074 178.690 176.600 0.025 0.000 1.047 238 K CA 1.106 57.407 56.287 0.023 0.000 0.937 238 K CB -0.041 32.462 32.500 0.006 0.000 0.718 238 K HN -0.124 nan 8.250 nan 0.000 0.438 239 K N 0.756 121.170 120.400 0.023 0.000 2.063 239 K HA -0.084 4.236 4.320 0.000 0.000 0.208 239 K C 1.945 178.567 176.600 0.036 0.000 1.048 239 K CA 1.327 57.601 56.287 -0.022 0.000 0.928 239 K CB -0.352 32.099 32.500 -0.081 0.000 0.713 239 K HN -0.061 nan 8.250 nan 0.000 0.442 240 V N 1.151 121.132 119.914 0.111 0.000 2.332 240 V HA -0.283 3.837 4.120 0.000 0.000 0.248 240 V C 2.349 178.534 176.094 0.151 0.000 1.055 240 V CA 2.149 64.558 62.300 0.182 0.000 1.038 240 V CB -0.878 31.085 31.823 0.233 0.000 0.651 240 V HN 0.631 nan 8.190 nan 0.000 0.450 241 S N 0.017 115.769 115.700 0.087 0.000 2.419 241 S HA -0.251 4.219 4.470 0.000 0.000 0.233 241 S C 1.701 176.307 174.600 0.011 0.000 1.016 241 S CA 1.539 59.758 58.200 0.032 0.000 0.974 241 S CB -0.359 62.853 63.200 0.021 0.000 0.786 241 S HN 0.759 nan 8.310 nan 0.000 0.492 242 Q N -0.387 119.432 119.800 0.031 0.000 2.247 242 Q HA 0.359 4.699 4.340 0.000 0.000 0.211 242 Q C -0.344 175.668 176.000 0.021 0.000 0.861 242 Q CA -0.585 55.219 55.803 0.002 0.000 0.949 242 Q CB 0.128 28.854 28.738 -0.019 0.000 1.115 242 Q HN 0.604 nan 8.270 nan 0.000 0.507 243 F N 1.587 121.486 119.950 -0.084 0.000 2.604 243 F HA 0.071 4.598 4.527 -0.000 0.000 0.393 243 F C 1.395 177.159 175.800 -0.060 0.000 1.043 243 F CA 1.932 59.893 58.000 -0.065 0.000 1.227 243 F CB 0.269 39.295 39.000 0.042 0.000 1.016 243 F HN 0.331 nan 8.300 nan 0.000 0.556 244 G N 2.930 111.337 108.800 -0.656 0.000 2.179 244 G HA2 -0.359 3.601 3.960 0.000 0.000 0.260 244 G HA3 -0.359 3.601 3.960 0.000 0.000 0.260 244 G C 1.101 175.850 174.900 -0.252 0.000 0.977 244 G CA 0.759 45.551 45.100 -0.514 0.000 0.641 244 G HN 1.297 nan 8.290 nan 0.000 0.533 245 S N 1.092 116.683 115.700 -0.181 0.000 2.522 245 S HA -0.068 4.402 4.470 0.000 0.000 0.227 245 S C 2.001 176.537 174.600 -0.107 0.000 0.986 245 S CA 1.256 59.385 58.200 -0.119 0.000 0.929 245 S CB -0.317 62.831 63.200 -0.086 0.000 0.769 245 S HN 0.878 nan 8.310 nan 0.000 0.529 246 N N 2.472 121.096 118.700 -0.127 0.000 2.457 246 N HA -0.036 4.704 4.740 0.000 0.000 0.180 246 N C 0.825 176.283 175.510 -0.088 0.000 1.050 246 N CA 0.851 53.842 53.050 -0.099 0.000 0.906 246 N CB -0.760 37.666 38.487 -0.101 0.000 0.968 246 N HN 0.561 nan 8.380 nan 0.000 0.445 247 V N -1.886 117.966 119.914 -0.104 0.000 2.904 247 V HA 0.523 4.643 4.120 0.000 0.000 0.305 247 V C -2.280 173.773 176.094 -0.067 0.000 1.067 247 V CA -2.003 60.247 62.300 -0.083 0.000 1.044 247 V CB 0.413 32.179 31.823 -0.095 0.000 1.050 247 V HN -0.142 nan 8.190 nan 0.000 0.475 251 R N -1.054 119.391 120.500 -0.093 0.000 2.664 251 R HA 0.634 4.974 4.340 0.000 0.000 0.266 251 R C -3.317 172.914 176.300 -0.116 0.000 1.046 251 R CA -1.576 54.466 56.100 -0.097 0.000 0.885 251 R CB 1.265 31.524 30.300 -0.068 0.000 1.254 251 R HN -0.234 nan 8.270 nan 0.000 0.465 252 P HA 0.193 nan 4.420 nan 0.000 0.276 252 P C -0.188 177.114 177.300 0.004 0.000 1.252 252 P CA -0.188 62.861 63.100 -0.084 0.000 0.802 252 P CB 0.959 32.709 31.700 0.083 0.000 1.035 253 G N 1.108 109.928 108.800 0.034 0.000 2.537 253 G HA2 0.292 4.252 3.960 0.000 0.000 0.273 253 G HA3 0.292 4.252 3.960 0.000 0.000 0.273 253 G C -0.442 174.503 174.900 0.075 0.000 1.189 253 G CA -0.318 44.789 45.100 0.011 0.000 0.881 253 G HN 0.401 nan 8.290 nan 0.000 0.535 254 Q N 0.243 120.021 119.800 -0.038 0.000 2.235 254 Q HA 0.249 4.589 4.340 0.000 0.000 0.256 254 Q C -1.694 174.273 176.000 -0.055 0.000 0.951 254 Q CA -1.971 53.848 55.803 0.028 0.000 0.890 254 Q CB 2.105 30.866 28.738 0.037 0.000 1.279 254 Q HN 0.165 nan 8.270 nan 0.000 0.444 255 P HA -0.197 nan 4.420 nan 0.000 0.216 255 P C 1.147 178.459 177.300 0.020 0.000 1.150 255 P CA 1.532 64.660 63.100 0.047 0.000 0.843 255 P CB -0.164 31.590 31.700 0.091 0.000 0.787 256 Y N 0.314 120.628 120.300 0.024 0.000 2.333 256 Y HA -0.087 4.463 4.550 0.000 0.000 0.290 256 Y C 1.568 177.472 175.900 0.007 0.000 1.144 256 Y CA 0.985 59.075 58.100 -0.018 0.000 1.228 256 Y CB -1.719 36.711 38.460 -0.051 0.000 0.985 256 Y HN 0.029 nan 8.280 nan 0.000 0.542 257 E N 0.374 120.224 120.200 -0.584 0.000 2.478 257 E HA -0.051 4.299 4.350 0.000 0.000 0.198 257 E C 1.603 178.148 176.600 -0.090 0.000 1.046 257 E CA 0.260 56.423 56.400 -0.395 0.000 0.870 257 E CB 0.044 29.464 29.700 -0.467 0.000 0.818 257 E HN 0.462 nan 8.360 nan 0.000 0.527 258 L N -0.239 120.975 121.223 -0.015 0.000 2.408 258 L HA 0.145 4.485 4.340 0.000 0.000 0.215 258 L C 2.301 179.310 176.870 0.231 0.000 1.081 258 L CA 0.664 55.579 54.840 0.124 0.000 0.840 258 L CB -0.832 41.326 42.059 0.165 0.000 1.002 258 L HN 0.060 nan 8.230 nan 0.000 0.468 259 A N 1.210 124.098 122.820 0.115 0.000 1.933 259 A HA -0.105 4.215 4.320 0.000 0.000 0.218 259 A C -0.225 177.496 177.584 0.227 0.000 1.175 259 A CA 1.442 53.545 52.037 0.109 0.000 0.628 259 A CB -1.592 17.374 19.000 -0.056 0.000 0.814 259 A HN 0.281 nan 8.150 nan 0.000 0.444 260 P HA -0.011 nan 4.420 nan 0.000 0.223 260 P C 1.565 179.030 177.300 0.274 0.000 1.151 260 P CA 1.432 64.689 63.100 0.261 0.000 0.787 260 P CB -0.013 31.845 31.700 0.263 0.000 0.788 261 A N -1.341 121.612 122.820 0.222 0.000 1.898 261 A HA -0.198 4.122 4.320 0.000 0.000 0.216 261 A C 1.924 179.616 177.584 0.180 0.000 1.181 261 A CA 1.353 53.480 52.037 0.150 0.000 0.620 261 A CB -1.796 17.213 19.000 0.015 0.000 0.819 261 A HN 0.146 nan 8.150 nan 0.000 0.442 262 Y N -0.403 120.018 120.300 0.202 0.000 2.200 262 Y HA -0.152 4.398 4.550 0.000 0.000 0.290 262 Y C 2.585 178.745 175.900 0.434 0.000 1.137 262 Y CA 1.282 59.550 58.100 0.280 0.000 1.163 262 Y CB -0.450 38.110 38.460 0.168 0.000 0.988 262 Y HN 0.097 nan 8.280 nan 0.000 0.518 263 V N -0.529 119.748 119.914 0.605 0.000 2.287 263 V HA -0.355 3.765 4.120 0.000 0.000 0.248 263 V C 2.032 178.259 176.094 0.222 0.000 1.053 263 V CA 2.185 64.712 62.300 0.379 0.000 1.027 263 V CB -0.920 31.126 31.823 0.371 0.000 0.646 263 V HN 0.494 nan 8.190 nan 0.000 0.447 264 Y N 0.544 120.929 120.300 0.143 0.000 2.128 264 Y HA -0.236 4.315 4.550 0.000 0.000 0.284 264 Y C 2.179 178.109 175.900 0.050 0.000 1.154 264 Y CA 1.815 59.962 58.100 0.079 0.000 1.149 264 Y CB -0.307 38.193 38.460 0.066 0.000 0.976 264 Y HN 0.157 nan 8.280 nan 0.000 0.505 265 L N -0.433 120.791 121.223 0.002 0.000 2.217 265 L HA -0.095 4.245 4.340 0.000 0.000 0.211 265 L C 2.609 179.428 176.870 -0.085 0.000 1.107 265 L CA 0.867 55.640 54.840 -0.111 0.000 0.783 265 L CB -0.701 41.354 42.059 -0.006 0.000 0.919 265 L HN 0.356 nan 8.230 nan 0.000 0.442 266 A N -0.537 122.272 122.820 -0.019 0.000 2.021 266 A HA 0.003 4.323 4.320 0.000 0.000 0.216 266 A C 1.514 179.007 177.584 -0.151 0.000 1.163 266 A CA 0.787 52.778 52.037 -0.077 0.000 0.676 266 A CB -0.190 18.686 19.000 -0.206 0.000 0.818 266 A HN 0.434 nan 8.150 nan 0.000 0.453 267 S N -0.690 114.915 115.700 -0.157 0.000 2.730 267 S HA 0.339 4.809 4.470 0.000 0.000 0.284 267 S C 1.040 175.559 174.600 -0.136 0.000 1.153 267 S CA 0.269 58.386 58.200 -0.138 0.000 0.995 267 S CB 1.168 64.308 63.200 -0.099 0.000 1.058 267 S HN 0.700 nan 8.310 nan 0.000 0.552 268 S N -0.419 115.225 115.700 -0.093 0.000 2.595 268 S HA -0.058 4.412 4.470 0.000 0.000 0.235 268 S C 0.660 175.212 174.600 -0.079 0.000 0.974 268 S CA 0.650 58.805 58.200 -0.075 0.000 0.942 268 S CB -0.703 62.471 63.200 -0.044 0.000 0.766 268 S HN 0.699 nan 8.310 nan 0.000 0.536 269 D N 2.530 122.870 120.400 -0.100 0.000 2.218 269 D HA -0.049 4.591 4.640 0.000 0.000 0.204 269 D C 1.421 177.602 176.300 -0.199 0.000 0.976 269 D CA 1.479 55.435 54.000 -0.074 0.000 0.853 269 D CB -0.221 40.587 40.800 0.014 0.000 0.939 269 D HN 0.694 nan 8.370 nan 0.000 0.481 270 S N -0.765 114.697 115.700 -0.398 0.000 2.562 270 S HA 0.123 4.593 4.470 0.000 0.000 0.246 270 S C 1.405 175.909 174.600 -0.159 0.000 1.056 270 S CA -0.114 57.819 58.200 -0.445 0.000 1.042 270 S CB 0.233 62.924 63.200 -0.848 0.000 0.822 270 S HN 0.064 nan 8.310 nan 0.000 0.465 271 S N 0.314 115.975 115.700 -0.065 0.000 2.440 271 S HA -0.142 4.328 4.470 0.000 0.000 0.238 271 S C 0.911 175.569 174.600 0.097 0.000 1.010 271 S CA 0.622 58.824 58.200 0.003 0.000 0.972 271 S CB -0.745 62.465 63.200 0.017 0.000 0.774 271 S HN 0.671 nan 8.310 nan 0.000 0.501 272 Y N 1.576 121.852 120.300 -0.041 0.000 2.658 272 Y HA 0.544 5.094 4.550 0.000 0.000 0.276 272 Y C -0.423 175.472 175.900 -0.010 0.000 1.167 272 Y CA -1.210 56.880 58.100 -0.017 0.000 1.230 272 Y CB 0.403 38.864 38.460 0.002 0.000 1.144 272 Y HN 0.065 nan 8.280 nan 0.000 0.529 273 V N 0.598 120.483 119.914 -0.048 0.000 2.444 273 V HA 0.551 4.672 4.120 0.000 0.000 0.294 273 V C -0.175 175.863 176.094 -0.093 0.000 1.022 273 V CA -0.493 61.763 62.300 -0.073 0.000 0.850 273 V CB 1.600 33.416 31.823 -0.012 0.000 0.992 273 V HN 0.175 nan 8.190 nan 0.000 0.426 274 T N 2.542 117.033 114.554 -0.106 0.000 2.889 274 T HA 0.604 4.954 4.350 0.000 0.000 0.315 274 T C 0.560 175.214 174.700 -0.076 0.000 1.291 274 T CA 0.759 62.806 62.100 -0.089 0.000 1.028 274 T CB 1.519 70.327 68.868 -0.099 0.000 1.235 274 T HN 1.707 nan 8.240 nan 0.000 0.491 275 G N 2.377 111.139 108.800 -0.064 0.000 2.148 275 G HA2 -0.169 3.791 3.960 0.000 0.000 0.254 275 G HA3 -0.169 3.791 3.960 0.000 0.000 0.254 275 G C 0.022 174.912 174.900 -0.017 0.000 0.981 275 G CA 0.495 45.566 45.100 -0.048 0.000 0.670 275 G HN 0.731 nan 8.290 nan 0.000 0.528 279 H N 5.136 124.137 119.070 -0.114 0.000 2.761 279 H HA 0.457 5.013 4.556 0.000 0.000 0.284 279 H C -0.392 174.886 175.328 -0.082 0.000 1.105 279 H CA -0.242 55.728 56.048 -0.129 0.000 1.352 279 H CB 1.833 31.485 29.762 -0.184 0.000 1.423 279 H HN 0.211 nan 8.280 nan 0.000 0.464 280 V N 5.152 125.072 119.914 0.010 0.000 2.250 280 V HA 0.048 4.168 4.120 0.000 0.000 0.268 280 V C 0.419 176.525 176.094 0.020 0.000 1.043 280 V CA -0.651 61.655 62.300 0.010 0.000 0.814 280 V CB 0.370 32.197 31.823 0.007 0.000 1.072 280 V HN 0.771 nan 8.190 nan 0.000 0.451 281 N N 1.868 120.575 118.700 0.012 0.000 2.142 281 N HA 0.220 4.960 4.740 0.000 0.000 0.233 281 N C 0.915 176.411 175.510 -0.023 0.000 1.335 281 N CA 0.287 53.340 53.050 0.005 0.000 0.837 281 N CB 0.840 39.341 38.487 0.023 0.000 1.238 281 N HN 0.690 nan 8.380 nan 0.000 0.501 282 G N -0.567 108.215 108.800 -0.029 0.000 2.136 282 G HA2 0.071 4.031 3.960 0.000 0.000 0.242 282 G HA3 0.071 4.031 3.960 0.000 0.000 0.242 282 G C 0.850 175.725 174.900 -0.041 0.000 0.989 282 G CA 0.464 45.539 45.100 -0.042 0.000 0.682 282 G HN 1.512 nan 8.290 nan 0.000 0.522 283 G N -2.624 106.154 108.800 -0.036 0.000 2.148 283 G HA2 0.049 4.009 3.960 0.000 0.000 0.203 283 G HA3 0.049 4.009 3.960 0.000 0.000 0.203 283 G C 0.335 175.208 174.900 -0.045 0.000 0.993 283 G CA 0.285 45.361 45.100 -0.039 0.000 0.661 283 G HN 1.609 nan 8.290 nan 0.000 0.518 284 V N 2.962 122.848 119.914 -0.047 0.000 2.479 284 V HA 0.291 4.411 4.120 0.000 0.000 0.281 284 V C 1.076 177.124 176.094 -0.077 0.000 1.031 284 V CA -0.530 61.740 62.300 -0.050 0.000 1.038 284 V CB 0.966 32.766 31.823 -0.038 0.000 0.981 284 V HN 0.256 nan 8.190 nan 0.000 0.478 285 I N 6.475 127.002 120.570 -0.071 0.000 2.416 285 I HA 0.121 4.291 4.170 0.000 0.000 0.288 285 I C 0.754 176.807 176.117 -0.108 0.000 1.051 285 I CA 0.266 61.511 61.300 -0.093 0.000 1.375 285 I CB 1.287 39.249 38.000 -0.062 0.000 1.407 285 I HN 0.582 nan 8.210 nan 0.000 0.516 286 V N 2.618 122.419 119.914 -0.188 0.000 2.991 286 V HA 0.366 4.486 4.120 0.000 0.000 0.355 286 V C 0.680 176.701 176.094 -0.122 0.000 1.384 286 V CA -0.532 61.664 62.300 -0.173 0.000 1.171 286 V CB -0.604 30.993 31.823 -0.376 0.000 1.190 286 V HN 0.893 nan 8.190 nan 0.000 0.540 287 N N 0.972 119.616 118.700 -0.093 0.000 2.735 287 N HA -0.131 4.609 4.740 0.000 0.000 0.248 287 N C 0.472 175.946 175.510 -0.059 0.000 1.083 287 N CA 1.064 54.086 53.050 -0.046 0.000 0.703 287 N CB -1.106 37.383 38.487 0.004 0.000 1.005 287 N HN 1.023 nan 8.380 nan 0.000 0.550 288 G N 0.000 108.709 108.800 -0.152 0.000 5.446 288 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 288 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 288 G CA 0.000 45.013 45.100 -0.146 0.000 0.502 288 G HN 0.000 nan 8.290 nan 0.000 0.925