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 3euh_1_E DATA FIRST_RESID 18 DATA SEQUENCE VMPVKLAQAL ANPLFPALDS ALRSGRHIGL DELDNHAFLM DFQEYLEEFY DATA SEQUENCE ARYNVELIRA PEGFFYLRPR STTLIPRSVL SELDMMVGKI LCYLYLSPER DATA SEQUENCE LANEGIFTQQ ELYDELLTLA DEAKLLKLXX XXSTGSDVDR QKLQEKVRSS DATA SEQUENCE LNRLRRLGMV WFMGHDSSKF RITESVFRFG ADVRAGDDPR EAQRRLIRDG DATA SEQUENCE EAMPI 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 18 V HA 0.000 nan 4.120 nan 0.000 0.244 18 V C 0.000 176.099 176.094 0.008 0.000 1.182 18 V CA 0.000 62.302 62.300 0.003 0.000 1.235 18 V CB 0.000 31.822 31.823 -0.002 0.000 1.184 19 M N 1.807 121.411 119.600 0.006 0.000 2.578 19 M HA 0.653 5.133 4.480 0.000 0.000 0.321 19 M C -2.767 173.545 176.300 0.019 0.000 1.182 19 M CA -1.623 53.685 55.300 0.013 0.000 0.965 19 M CB 2.308 34.907 32.600 -0.002 0.000 1.694 19 M HN 0.110 nan 8.290 nan 0.000 0.461 20 P HA 0.063 nan 4.420 nan 0.000 0.267 20 P C 0.698 178.003 177.300 0.008 0.000 1.209 20 P CA -0.393 62.748 63.100 0.068 0.000 0.763 20 P CB 0.622 32.423 31.700 0.169 0.000 0.816 21 V N 4.242 124.147 119.914 -0.015 0.000 2.242 21 V HA -0.357 3.763 4.120 0.000 0.000 0.257 21 V C 2.066 178.082 176.094 -0.131 0.000 1.073 21 V CA 1.953 64.218 62.300 -0.059 0.000 1.058 21 V CB -0.878 30.918 31.823 -0.045 0.000 0.664 21 V HN 0.654 nan 8.190 nan 0.000 0.451 22 K N -0.742 119.498 120.400 -0.268 0.000 2.362 22 K HA -0.028 4.292 4.320 0.000 0.000 0.200 22 K C 2.043 178.372 176.600 -0.452 0.000 1.046 22 K CA 0.758 56.748 56.287 -0.496 0.000 0.952 22 K CB -0.183 31.610 32.500 -1.178 0.000 0.753 22 K HN 0.435 nan 8.250 nan 0.000 0.466 23 L N 0.296 121.370 121.223 -0.248 0.000 2.072 23 L HA -0.146 4.194 4.340 0.000 0.000 0.205 23 L C 2.282 179.035 176.870 -0.195 0.000 1.079 23 L CA 1.193 55.987 54.840 -0.076 0.000 0.752 23 L CB -0.357 41.739 42.059 0.061 0.000 0.906 23 L HN 0.153 nan 8.230 nan 0.000 0.436 24 A N -0.690 122.030 122.820 -0.167 0.000 1.898 24 A HA -0.264 4.056 4.320 0.000 0.000 0.216 24 A C 2.045 179.497 177.584 -0.221 0.000 1.181 24 A CA 1.490 53.414 52.037 -0.187 0.000 0.620 24 A CB -0.535 18.394 19.000 -0.120 0.000 0.819 24 A HN 0.554 nan 8.150 nan 0.000 0.442 25 Q N -0.632 119.066 119.800 -0.170 0.000 2.152 25 Q HA -0.186 4.154 4.340 0.000 0.000 0.206 25 Q C 2.334 178.121 176.000 -0.354 0.000 0.985 25 Q CA 1.539 57.258 55.803 -0.140 0.000 0.863 25 Q CB -0.366 28.404 28.738 0.054 0.000 0.904 25 Q HN 0.727 nan 8.270 nan 0.000 0.422 26 A N 0.277 122.741 122.820 -0.594 0.000 1.831 26 A HA -0.118 4.202 4.320 0.000 0.000 0.213 26 A C 1.851 179.104 177.584 -0.551 0.000 1.223 26 A CA 0.745 52.269 52.037 -0.855 0.000 0.604 26 A CB -0.732 17.695 19.000 -0.955 0.000 0.878 26 A HN 0.279 nan 8.150 nan 0.000 0.450 27 L N -0.270 120.508 121.223 -0.742 0.000 2.369 27 L HA -0.223 4.117 4.340 0.000 0.000 0.220 27 L C 2.554 179.049 176.870 -0.624 0.000 1.119 27 L CA 1.808 55.986 54.840 -1.104 0.000 0.780 27 L CB -0.519 41.002 42.059 -0.897 0.000 0.906 27 L HN 0.466 nan 8.230 nan 0.000 0.442 28 A N -1.923 120.668 122.820 -0.382 0.000 2.115 28 A HA 0.027 4.347 4.320 0.000 0.000 0.211 28 A C 1.164 178.640 177.584 -0.180 0.000 1.169 28 A CA -0.084 51.819 52.037 -0.224 0.000 0.787 28 A CB -0.542 18.355 19.000 -0.171 0.000 0.858 28 A HN 0.477 nan 8.150 nan 0.000 0.474 29 N N 0.616 119.182 118.700 -0.224 0.000 2.353 29 N HA 0.036 4.776 4.740 0.000 0.000 0.248 29 N C -1.845 173.538 175.510 -0.212 0.000 1.240 29 N CA -0.613 52.305 53.050 -0.220 0.000 0.862 29 N CB 0.844 39.148 38.487 -0.305 0.000 1.086 29 N HN -0.067 nan 8.380 nan 0.000 0.453 30 P HA -0.142 nan 4.420 nan 0.000 0.221 30 P C 0.732 177.925 177.300 -0.178 0.000 1.145 30 P CA 1.052 64.071 63.100 -0.136 0.000 0.795 30 P CB 0.205 31.844 31.700 -0.101 0.000 0.775 31 L N -3.256 117.768 121.223 -0.332 0.000 2.341 31 L HA -0.040 4.300 4.340 0.000 0.000 0.214 31 L C 2.141 178.807 176.870 -0.340 0.000 1.115 31 L CA 0.484 55.094 54.840 -0.384 0.000 0.820 31 L CB -0.592 41.111 42.059 -0.592 0.000 0.944 31 L HN -0.033 nan 8.230 nan 0.000 0.452 32 F N 2.655 122.317 119.950 -0.479 0.000 2.026 32 F HA -0.126 4.401 4.527 0.000 0.000 0.296 32 F C -0.308 175.424 175.800 -0.113 0.000 1.133 32 F CA 1.738 59.587 58.000 -0.252 0.000 1.188 32 F CB -1.511 37.363 39.000 -0.210 0.000 0.968 32 F HN 0.005 nan 8.300 nan 0.000 0.476 33 P HA -0.261 nan 4.420 nan 0.000 0.216 33 P C 1.384 178.551 177.300 -0.221 0.000 1.154 33 P CA 2.698 65.675 63.100 -0.204 0.000 0.865 33 P CB -0.498 31.186 31.700 -0.027 0.000 0.789 34 A N -0.149 122.577 122.820 -0.157 0.000 1.898 34 A HA -0.110 4.210 4.320 0.000 0.000 0.216 34 A C 2.498 180.002 177.584 -0.133 0.000 1.181 34 A CA 1.103 53.070 52.037 -0.116 0.000 0.620 34 A CB -1.568 17.386 19.000 -0.075 0.000 0.819 34 A HN 0.118 nan 8.150 nan 0.000 0.442 35 L N -0.426 120.700 121.223 -0.162 0.000 2.012 35 L HA -0.233 4.107 4.340 0.000 0.000 0.210 35 L C 2.456 179.230 176.870 -0.160 0.000 1.073 35 L CA 2.307 57.078 54.840 -0.114 0.000 0.748 35 L CB -0.460 41.570 42.059 -0.049 0.000 0.891 35 L HN 0.535 nan 8.230 nan 0.000 0.431 36 D N -0.829 119.356 120.400 -0.359 0.000 2.106 36 D HA -0.222 4.418 4.640 0.000 0.000 0.191 36 D C 2.224 178.432 176.300 -0.154 0.000 0.997 36 D CA 1.825 55.636 54.000 -0.315 0.000 0.834 36 D CB 0.027 40.364 40.800 -0.770 0.000 0.956 36 D HN 0.090 nan 8.370 nan 0.000 0.448 37 S N -1.046 114.558 115.700 -0.160 0.000 2.387 37 S HA -0.178 4.292 4.470 0.000 0.000 0.230 37 S C 1.928 176.484 174.600 -0.073 0.000 1.035 37 S CA 1.270 59.416 58.200 -0.090 0.000 1.014 37 S CB -0.468 62.686 63.200 -0.076 0.000 0.836 37 S HN 0.476 nan 8.310 nan 0.000 0.466 38 A N 1.016 123.791 122.820 -0.076 0.000 1.872 38 A HA 0.061 4.381 4.320 0.000 0.000 0.214 38 A C 2.095 179.644 177.584 -0.059 0.000 1.187 38 A CA 1.027 53.031 52.037 -0.056 0.000 0.614 38 A CB -0.722 18.256 19.000 -0.037 0.000 0.826 38 A HN 0.469 nan 8.150 nan 0.000 0.442 39 L N -0.697 120.478 121.223 -0.081 0.000 2.042 39 L HA -0.223 4.117 4.340 0.000 0.000 0.210 39 L C 2.745 179.533 176.870 -0.137 0.000 1.076 39 L CA 1.608 56.371 54.840 -0.127 0.000 0.749 39 L CB -0.453 41.470 42.059 -0.227 0.000 0.893 39 L HN 0.355 nan 8.230 nan 0.000 0.432 40 R N -0.367 120.064 120.500 -0.115 0.000 2.237 40 R HA -0.085 4.255 4.340 0.000 0.000 0.219 40 R C 2.036 178.300 176.300 -0.060 0.000 1.080 40 R CA 1.257 57.302 56.100 -0.092 0.000 0.995 40 R CB -0.290 29.973 30.300 -0.062 0.000 0.875 40 R HN 0.433 nan 8.270 nan 0.000 0.462 41 S N -1.119 114.550 115.700 -0.052 0.000 2.597 41 S HA 0.194 4.664 4.470 0.000 0.000 0.224 41 S C 1.238 175.824 174.600 -0.025 0.000 0.955 41 S CA 0.184 58.362 58.200 -0.037 0.000 0.933 41 S CB 0.886 64.062 63.200 -0.040 0.000 0.788 41 S HN 0.447 nan 8.310 nan 0.000 0.488 42 G N 1.641 110.429 108.800 -0.020 0.000 2.175 42 G HA2 -0.309 3.651 3.960 0.000 0.000 0.244 42 G HA3 -0.309 3.651 3.960 0.000 0.000 0.244 42 G C 0.116 175.077 174.900 0.103 0.000 0.982 42 G CA 0.025 45.141 45.100 0.026 0.000 0.641 42 G HN 0.821 nan 8.290 nan 0.000 0.527 43 R N 0.447 120.979 120.500 0.052 0.000 2.679 43 R HA 0.421 4.761 4.340 0.000 0.000 0.268 43 R C -0.436 175.973 176.300 0.182 0.000 1.044 43 R CA -0.151 56.009 56.100 0.101 0.000 1.105 43 R CB 0.138 30.440 30.300 0.004 0.000 0.989 43 R HN 0.366 nan 8.270 nan 0.000 0.447 44 H N 3.883 122.964 119.070 0.018 0.000 2.504 44 H HA 0.279 4.835 4.556 0.000 0.000 0.322 44 H C -0.399 175.042 175.328 0.188 0.000 1.055 44 H CA -0.706 55.432 56.048 0.150 0.000 1.231 44 H CB 1.150 30.930 29.762 0.029 0.000 1.417 44 H HN 0.363 nan 8.280 nan 0.000 0.472 45 I N 3.705 124.505 120.570 0.384 0.000 2.294 45 I HA 0.195 4.365 4.170 0.000 0.000 0.295 45 I C 1.340 177.796 176.117 0.566 0.000 1.098 45 I CA 0.058 61.592 61.300 0.389 0.000 1.277 45 I CB -0.096 38.076 38.000 0.287 0.000 1.434 45 I HN 0.651 nan 8.210 nan 0.000 0.498 46 G N 4.513 113.603 108.800 0.484 0.000 2.557 46 G HA2 0.358 4.318 3.960 0.000 0.000 0.292 46 G HA3 0.358 4.318 3.960 0.000 0.000 0.292 46 G C 0.749 175.881 174.900 0.387 0.000 1.237 46 G CA -0.546 44.845 45.100 0.486 0.000 0.978 46 G HN 0.490 nan 8.290 nan 0.000 0.498 47 L N -0.311 120.995 121.223 0.138 0.000 2.265 47 L HA -0.019 4.321 4.340 0.000 0.000 0.215 47 L C 2.110 178.999 176.870 0.032 0.000 1.117 47 L CA 1.398 56.149 54.840 -0.149 0.000 0.782 47 L CB -0.288 41.694 42.059 -0.128 0.000 0.914 47 L HN 0.480 nan 8.230 nan 0.000 0.441 48 D N -0.060 120.432 120.400 0.154 0.000 2.218 48 D HA -0.140 4.500 4.640 0.000 0.000 0.204 48 D C 0.726 177.078 176.300 0.086 0.000 0.976 48 D CA 0.813 54.856 54.000 0.071 0.000 0.853 48 D CB 0.091 40.904 40.800 0.022 0.000 0.939 48 D HN 0.507 nan 8.370 nan 0.000 0.481 49 E N 1.118 121.466 120.200 0.246 0.000 2.232 49 E HA 0.099 4.449 4.350 0.000 0.000 0.296 49 E C 1.428 178.153 176.600 0.208 0.000 1.372 49 E CA -0.321 56.229 56.400 0.249 0.000 1.527 49 E CB 0.148 30.054 29.700 0.343 0.000 1.424 49 E HN 0.215 nan 8.360 nan 0.000 0.485 50 L N 0.516 121.818 121.223 0.132 0.000 2.107 50 L HA -0.396 3.944 4.340 0.000 0.000 0.240 50 L C 1.570 178.544 176.870 0.172 0.000 1.115 50 L CA 1.950 56.866 54.840 0.128 0.000 0.840 50 L CB -0.595 41.510 42.059 0.075 0.000 0.935 50 L HN 0.359 nan 8.230 nan 0.000 0.449 51 D N -0.561 119.923 120.400 0.139 0.000 2.088 51 D HA -0.161 4.479 4.640 0.000 0.000 0.191 51 D C 1.938 178.352 176.300 0.189 0.000 0.992 51 D CA 1.656 55.740 54.000 0.139 0.000 0.831 51 D CB -0.281 40.566 40.800 0.079 0.000 0.973 51 D HN 0.367 nan 8.370 nan 0.000 0.447 52 N N -0.779 118.024 118.700 0.173 0.000 2.061 52 N HA -0.227 4.513 4.740 0.000 0.000 0.193 52 N C 1.870 177.514 175.510 0.223 0.000 1.030 52 N CA 0.843 54.011 53.050 0.196 0.000 0.856 52 N CB -0.094 38.490 38.487 0.161 0.000 1.023 52 N HN 0.261 nan 8.380 nan 0.000 0.424 53 H N 1.018 120.176 119.070 0.147 0.000 2.321 53 H HA -0.007 4.549 4.556 0.000 0.000 0.300 53 H C 1.966 177.356 175.328 0.103 0.000 1.087 53 H CA 1.670 57.790 56.048 0.119 0.000 1.319 53 H CB -0.059 29.821 29.762 0.197 0.000 1.379 53 H HN 0.239 nan 8.280 nan 0.000 0.501 54 A N 0.639 123.644 122.820 0.308 0.000 1.933 54 A HA -0.183 4.137 4.320 0.000 0.000 0.218 54 A C 2.359 180.064 177.584 0.202 0.000 1.175 54 A CA 1.379 53.562 52.037 0.244 0.000 0.628 54 A CB -1.110 18.023 19.000 0.220 0.000 0.814 54 A HN 0.495 nan 8.150 nan 0.000 0.444 55 F N 0.535 120.534 119.950 0.082 0.000 2.060 55 F HA -0.099 4.428 4.527 0.000 0.000 0.295 55 F C 1.863 177.730 175.800 0.111 0.000 1.120 55 F CA 1.721 59.807 58.000 0.142 0.000 1.205 55 F CB -0.545 38.514 39.000 0.097 0.000 0.986 55 F HN 0.121 nan 8.300 nan 0.000 0.470 56 L N -0.345 120.735 121.223 -0.238 0.000 2.189 56 L HA -0.267 4.073 4.340 0.000 0.000 0.214 56 L C 2.461 179.051 176.870 -0.467 0.000 1.097 56 L CA 1.464 55.952 54.840 -0.587 0.000 0.764 56 L CB -0.601 40.779 42.059 -1.132 0.000 0.900 56 L HN 0.326 nan 8.230 nan 0.000 0.436 57 M N -0.212 119.216 119.600 -0.286 0.000 2.175 57 M HA -0.178 4.302 4.480 0.000 0.000 0.264 57 M C 1.476 177.735 176.300 -0.068 0.000 1.063 57 M CA 1.760 57.027 55.300 -0.055 0.000 1.119 57 M CB -0.149 32.476 32.600 0.042 0.000 1.377 57 M HN 0.110 nan 8.290 nan 0.000 0.415 58 D N -1.142 119.170 120.400 -0.146 0.000 2.213 58 D HA -0.011 4.629 4.640 0.000 0.000 0.205 58 D C 0.679 176.640 176.300 -0.564 0.000 0.961 58 D CA 1.157 54.943 54.000 -0.357 0.000 0.853 58 D CB -0.050 40.463 40.800 -0.477 0.000 0.967 58 D HN 0.384 nan 8.370 nan 0.000 0.496 59 F N 0.559 120.384 119.950 -0.207 0.000 2.735 59 F HA 0.268 4.795 4.527 0.000 0.000 0.304 59 F C 1.905 177.695 175.800 -0.017 0.000 1.119 59 F CA -0.567 57.384 58.000 -0.081 0.000 1.280 59 F CB -0.020 38.778 39.000 -0.336 0.000 0.994 59 F HN -0.214 nan 8.300 nan 0.000 0.520 60 Q N 1.894 121.733 119.800 0.065 0.000 2.012 60 Q HA -0.303 4.037 4.340 0.000 0.000 0.211 60 Q C 2.076 178.128 176.000 0.088 0.000 1.009 60 Q CA 3.216 59.073 55.803 0.090 0.000 0.866 60 Q CB -0.094 28.716 28.738 0.121 0.000 0.945 60 Q HN 0.672 nan 8.270 nan 0.000 0.414 61 E N -0.933 119.258 120.200 -0.016 0.000 2.097 61 E HA -0.247 4.103 4.350 0.000 0.000 0.196 61 E C 1.882 178.356 176.600 -0.211 0.000 1.000 61 E CA 1.694 57.986 56.400 -0.179 0.000 0.804 61 E CB -0.705 28.764 29.700 -0.385 0.000 0.740 61 E HN 0.564 nan 8.360 nan 0.000 0.454 62 Y N 1.072 121.416 120.300 0.072 0.000 2.220 62 Y HA -0.018 4.532 4.550 0.000 0.000 0.291 62 Y C 2.384 178.355 175.900 0.117 0.000 1.129 62 Y CA 0.729 58.880 58.100 0.086 0.000 1.161 62 Y CB -0.335 38.182 38.460 0.095 0.000 0.997 62 Y HN -0.053 nan 8.280 nan 0.000 0.522 63 L N -0.083 121.306 121.223 0.278 0.000 2.275 63 L HA -0.172 4.168 4.340 0.000 0.000 0.215 63 L C 2.388 179.480 176.870 0.371 0.000 1.119 63 L CA 1.105 56.131 54.840 0.310 0.000 0.790 63 L CB -0.330 41.918 42.059 0.315 0.000 0.919 63 L HN 0.311 nan 8.230 nan 0.000 0.443 64 E N 0.257 120.600 120.200 0.238 0.000 2.031 64 E HA -0.249 4.101 4.350 0.000 0.000 0.193 64 E C 2.018 178.713 176.600 0.158 0.000 0.994 64 E CA 1.270 57.778 56.400 0.181 0.000 0.800 64 E CB 0.103 29.844 29.700 0.067 0.000 0.752 64 E HN 0.452 nan 8.360 nan 0.000 0.447 65 E N -0.237 120.032 120.200 0.116 0.000 2.070 65 E HA -0.225 4.125 4.350 0.000 0.000 0.197 65 E C 1.894 178.573 176.600 0.132 0.000 1.004 65 E CA 1.310 57.768 56.400 0.097 0.000 0.805 65 E CB -0.241 29.511 29.700 0.088 0.000 0.744 65 E HN 0.225 nan 8.360 nan 0.000 0.451 66 F N 0.342 120.309 119.950 0.029 0.000 2.069 66 F HA -0.268 4.259 4.527 0.000 0.000 0.298 66 F C 1.875 177.680 175.800 0.008 0.000 1.113 66 F CA 1.671 59.650 58.000 -0.034 0.000 1.214 66 F CB -0.542 38.356 39.000 -0.170 0.000 0.978 66 F HN 0.055 nan 8.300 nan 0.000 0.474 67 Y N -0.066 120.243 120.300 0.015 0.000 2.293 67 Y HA -0.056 4.494 4.550 0.000 0.000 0.291 67 Y C 2.584 178.486 175.900 0.005 0.000 1.137 67 Y CA 0.787 58.835 58.100 -0.086 0.000 1.202 67 Y CB -0.888 37.581 38.460 0.015 0.000 0.990 67 Y HN 0.185 nan 8.280 nan 0.000 0.537 68 A N 0.885 123.788 122.820 0.138 0.000 1.917 68 A HA -0.259 4.061 4.320 0.000 0.000 0.219 68 A C 2.081 179.698 177.584 0.054 0.000 1.182 68 A CA 1.718 53.805 52.037 0.084 0.000 0.633 68 A CB -0.635 18.396 19.000 0.051 0.000 0.819 68 A HN 0.439 nan 8.150 nan 0.000 0.448 69 R N -2.088 118.413 120.500 0.002 0.000 2.397 69 R HA -0.141 4.199 4.340 0.000 0.000 0.213 69 R C 0.414 176.619 176.300 -0.158 0.000 1.102 69 R CA 1.211 57.250 56.100 -0.101 0.000 1.040 69 R CB -0.327 29.849 30.300 -0.206 0.000 0.844 69 R HN 0.737 nan 8.270 nan 0.000 0.478 70 Y N -0.435 119.795 120.300 -0.116 0.000 2.500 70 Y HA 0.207 4.757 4.550 0.000 0.000 0.246 70 Y C -0.014 175.869 175.900 -0.028 0.000 1.146 70 Y CA -0.839 57.219 58.100 -0.070 0.000 1.230 70 Y CB 0.502 38.928 38.460 -0.057 0.000 1.214 70 Y HN -0.008 nan 8.280 nan 0.000 0.526 71 N N 0.314 119.086 118.700 0.120 0.000 2.806 71 N HA -0.117 4.623 4.740 0.000 0.000 0.248 71 N C -1.413 174.140 175.510 0.073 0.000 1.081 71 N CA 0.499 53.591 53.050 0.070 0.000 0.680 71 N CB -1.654 36.860 38.487 0.046 0.000 0.941 71 N HN 0.051 nan 8.380 nan 0.000 0.554 72 V N 0.306 120.271 119.914 0.085 0.000 2.733 72 V HA 0.268 4.388 4.120 0.000 0.000 0.306 72 V C -0.007 176.112 176.094 0.041 0.000 1.084 72 V CA -0.838 61.492 62.300 0.050 0.000 0.905 72 V CB 2.437 34.286 31.823 0.044 0.000 1.010 72 V HN 0.145 nan 8.190 nan 0.000 0.424 73 E N 4.175 124.368 120.200 -0.011 0.000 2.089 73 E HA 0.389 4.739 4.350 0.000 0.000 0.284 73 E C -0.480 176.062 176.600 -0.095 0.000 1.023 73 E CA -0.402 55.976 56.400 -0.036 0.000 0.819 73 E CB 1.915 31.577 29.700 -0.063 0.000 1.076 73 E HN 0.511 nan 8.360 nan 0.000 0.396 74 L N 5.350 126.555 121.223 -0.031 0.000 2.418 74 L HA 0.272 4.612 4.340 0.000 0.000 0.274 74 L C -0.793 175.993 176.870 -0.141 0.000 1.135 74 L CA 0.166 54.966 54.840 -0.067 0.000 0.870 74 L CB 0.242 42.373 42.059 0.121 0.000 1.154 74 L HN 0.588 nan 8.230 nan 0.000 0.462 75 I N 5.739 126.107 120.570 -0.337 0.000 2.569 75 I HA 0.435 4.605 4.170 0.000 0.000 0.296 75 I C -0.264 175.465 176.117 -0.647 0.000 1.028 75 I CA -0.694 60.307 61.300 -0.498 0.000 1.082 75 I CB 2.099 39.673 38.000 -0.710 0.000 1.264 75 I HN 0.576 nan 8.210 nan 0.000 0.429 76 R N 4.620 124.734 120.500 -0.644 0.000 2.343 76 R HA 0.742 5.082 4.340 0.000 0.000 0.320 76 R C -0.667 175.238 176.300 -0.659 0.000 0.956 76 R CA -0.399 55.145 56.100 -0.927 0.000 0.836 76 R CB 1.651 31.342 30.300 -1.015 0.000 1.151 76 R HN 0.783 nan 8.270 nan 0.000 0.450 77 A N 5.107 127.460 122.820 -0.778 0.000 2.272 77 A HA 0.384 4.704 4.320 0.000 0.000 0.275 77 A C -1.829 175.469 177.584 -0.476 0.000 1.096 77 A CA -1.403 50.242 52.037 -0.653 0.000 0.822 77 A CB 0.200 18.510 19.000 -1.151 0.000 1.088 77 A HN 0.651 nan 8.150 nan 0.000 0.495 78 P HA -0.069 nan 4.420 nan 0.000 0.222 78 P C 0.439 177.611 177.300 -0.212 0.000 1.147 78 P CA 1.178 64.153 63.100 -0.209 0.000 0.790 78 P CB 0.215 31.832 31.700 -0.138 0.000 0.780 79 E N -1.639 118.402 120.200 -0.265 0.000 2.502 79 E HA 0.190 4.540 4.350 0.000 0.000 0.194 79 E C 1.557 178.141 176.600 -0.026 0.000 1.062 79 E CA 0.744 57.047 56.400 -0.162 0.000 0.867 79 E CB -0.750 28.878 29.700 -0.119 0.000 0.888 79 E HN 0.168 nan 8.360 nan 0.000 0.510 80 G N 0.213 108.911 108.800 -0.170 0.000 2.195 80 G HA2 -0.292 3.668 3.960 0.000 0.000 0.246 80 G HA3 -0.292 3.668 3.960 0.000 0.000 0.246 80 G C 0.244 175.203 174.900 0.098 0.000 0.984 80 G CA 0.140 45.222 45.100 -0.031 0.000 0.633 80 G HN 0.331 nan 8.290 nan 0.000 0.525 81 F N -0.141 119.883 119.950 0.123 0.000 2.375 81 F HA 0.825 5.352 4.527 0.000 0.000 0.313 81 F C 0.112 175.941 175.800 0.048 0.000 1.176 81 F CA -1.983 56.178 58.000 0.268 0.000 1.142 81 F CB 0.340 39.520 39.000 0.299 0.000 1.275 81 F HN -0.077 nan 8.300 nan 0.000 0.544 82 F N 0.561 120.726 119.950 0.358 0.000 2.546 82 F HA 0.639 5.166 4.527 0.000 0.000 0.320 82 F C -0.714 175.193 175.800 0.179 0.000 1.076 82 F CA -1.000 57.064 58.000 0.106 0.000 0.928 82 F CB 1.879 40.876 39.000 -0.006 0.000 1.189 82 F HN 0.629 nan 8.300 nan 0.000 0.465 83 Y N -0.113 120.207 120.300 0.034 0.000 2.641 83 Y HA 0.674 5.224 4.550 0.000 0.000 0.333 83 Y C -2.223 173.554 175.900 -0.204 0.000 1.174 83 Y CA -1.858 56.092 58.100 -0.250 0.000 1.057 83 Y CB 0.756 38.760 38.460 -0.761 0.000 1.322 83 Y HN 0.418 nan 8.280 nan 0.000 0.457 84 L N 3.412 124.562 121.223 -0.122 0.000 2.312 84 L HA 0.575 4.915 4.340 0.000 0.000 0.281 84 L C 0.128 176.998 176.870 -0.001 0.000 1.070 84 L CA -0.783 53.954 54.840 -0.172 0.000 0.805 84 L CB 1.456 43.378 42.059 -0.228 0.000 1.174 84 L HN 0.761 nan 8.230 nan 0.000 0.434 85 R N 5.208 125.680 120.500 -0.047 0.000 2.363 85 R HA 0.325 4.665 4.340 0.000 0.000 0.297 85 R C -2.539 173.769 176.300 0.013 0.000 1.208 85 R CA -1.642 54.487 56.100 0.050 0.000 1.121 85 R CB 1.230 31.557 30.300 0.045 0.000 1.124 85 R HN 0.301 nan 8.270 nan 0.000 0.561 86 P HA 0.019 nan 4.420 nan 0.000 0.267 86 P C -0.484 176.830 177.300 0.022 0.000 1.209 86 P CA 0.170 63.280 63.100 0.017 0.000 0.763 86 P CB 0.851 32.560 31.700 0.016 0.000 0.816 87 R N 1.764 122.278 120.500 0.023 0.000 2.828 87 R HA 0.102 4.442 4.340 0.000 0.000 0.270 87 R C 2.030 178.342 176.300 0.020 0.000 1.244 87 R CA 0.097 56.209 56.100 0.020 0.000 1.143 87 R CB -0.129 30.182 30.300 0.020 0.000 1.128 87 R HN 0.544 nan 8.270 nan 0.000 0.587 88 S N -0.541 115.169 115.700 0.016 0.000 2.371 88 S HA -0.115 4.355 4.470 0.000 0.000 0.224 88 S C 1.371 175.981 174.600 0.016 0.000 1.029 88 S CA 1.336 59.545 58.200 0.015 0.000 0.978 88 S CB -0.419 62.788 63.200 0.011 0.000 0.833 88 S HN 0.752 nan 8.310 nan 0.000 0.466 89 T N 0.841 115.405 114.554 0.016 0.000 3.256 89 T HA 0.357 4.707 4.350 0.000 0.000 0.237 89 T C -0.114 174.601 174.700 0.026 0.000 0.908 89 T CA -0.519 61.591 62.100 0.016 0.000 0.966 89 T CB -0.568 68.306 68.868 0.010 0.000 1.134 89 T HN 0.173 nan 8.240 nan 0.000 0.573 90 T N 2.181 116.756 114.554 0.034 0.000 2.832 90 T HA 0.332 4.682 4.350 0.000 0.000 0.296 90 T C 1.329 176.069 174.700 0.067 0.000 0.968 90 T CA -0.586 61.546 62.100 0.053 0.000 1.107 90 T CB 1.034 69.930 68.868 0.046 0.000 0.916 90 T HN 0.331 nan 8.240 nan 0.000 0.517 91 L N 2.766 124.056 121.223 0.111 0.000 2.465 91 L HA 0.229 4.569 4.340 0.000 0.000 0.224 91 L C 0.409 177.368 176.870 0.149 0.000 1.145 91 L CA 0.905 55.827 54.840 0.137 0.000 0.834 91 L CB 0.013 42.189 42.059 0.196 0.000 0.944 91 L HN 0.564 nan 8.230 nan 0.000 0.451 92 I N 0.169 120.808 120.570 0.115 0.000 2.382 92 I HA 0.278 4.448 4.170 0.000 0.000 0.285 92 I C -2.111 174.028 176.117 0.037 0.000 1.007 92 I CA -2.100 59.238 61.300 0.063 0.000 1.142 92 I CB 1.340 39.347 38.000 0.012 0.000 1.289 92 I HN -0.229 nan 8.210 nan 0.000 0.453 93 P HA -0.013 nan 4.420 nan 0.000 0.268 93 P C -0.864 176.444 177.300 0.013 0.000 1.189 93 P CA 0.067 63.179 63.100 0.021 0.000 0.771 93 P CB 0.399 32.109 31.700 0.017 0.000 0.822 94 R N 0.070 120.577 120.500 0.012 0.000 2.807 94 R HA 0.811 5.151 4.340 0.000 0.000 0.276 94 R C -1.058 175.246 176.300 0.007 0.000 0.979 94 R CA -0.689 55.417 56.100 0.010 0.000 0.928 94 R CB 1.546 31.854 30.300 0.014 0.000 1.191 94 R HN 0.312 nan 8.270 nan 0.000 0.471 95 S N 0.407 116.110 115.700 0.005 0.000 2.740 95 S HA 0.680 5.150 4.470 0.000 0.000 0.300 95 S C -0.942 173.657 174.600 -0.001 0.000 1.147 95 S CA -0.501 57.700 58.200 0.002 0.000 0.871 95 S CB 2.004 65.203 63.200 -0.002 0.000 1.173 95 S HN 0.655 nan 8.310 nan 0.000 0.510 96 V N -0.530 119.383 119.914 -0.002 0.000 2.841 96 V HA 0.637 4.757 4.120 0.000 0.000 0.310 96 V C -0.730 175.362 176.094 -0.003 0.000 1.090 96 V CA -1.059 61.237 62.300 -0.005 0.000 0.930 96 V CB 0.924 32.746 31.823 -0.001 0.000 1.014 96 V HN 0.791 nan 8.190 nan 0.000 0.425 97 L N 3.315 124.537 121.223 -0.002 0.000 2.473 97 L HA 0.399 4.739 4.340 0.000 0.000 0.268 97 L C 1.342 178.224 176.870 0.019 0.000 1.215 97 L CA 0.335 55.184 54.840 0.015 0.000 0.823 97 L CB 1.080 43.169 42.059 0.051 0.000 1.099 97 L HN 1.105 nan 8.230 nan 0.000 0.483 98 S N 0.511 116.220 115.700 0.016 0.000 2.626 98 S HA 0.077 4.547 4.470 0.000 0.000 0.257 98 S C 0.766 175.376 174.600 0.015 0.000 1.288 98 S CA -0.489 57.717 58.200 0.010 0.000 0.980 98 S CB 0.855 64.057 63.200 0.003 0.000 0.975 98 S HN 0.666 nan 8.310 nan 0.000 0.577 99 E N -0.351 119.854 120.200 0.007 0.000 2.107 99 E HA -0.018 4.332 4.350 0.000 0.000 0.191 99 E C 1.858 178.454 176.600 -0.005 0.000 0.982 99 E CA 0.569 56.972 56.400 0.005 0.000 0.809 99 E CB -0.231 29.469 29.700 0.000 0.000 0.756 99 E HN 0.569 nan 8.360 nan 0.000 0.459 100 L N 1.258 122.475 121.223 -0.010 0.000 2.027 100 L HA -0.210 4.130 4.340 0.000 0.000 0.206 100 L C 1.747 178.593 176.870 -0.040 0.000 1.074 100 L CA 1.309 56.135 54.840 -0.022 0.000 0.745 100 L CB -0.187 41.865 42.059 -0.012 0.000 0.898 100 L HN 0.119 nan 8.230 nan 0.000 0.433 101 D N -0.209 120.178 120.400 -0.022 0.000 2.106 101 D HA -0.258 4.382 4.640 0.000 0.000 0.191 101 D C 2.256 178.531 176.300 -0.041 0.000 0.997 101 D CA 1.416 55.402 54.000 -0.023 0.000 0.834 101 D CB -0.159 40.660 40.800 0.032 0.000 0.956 101 D HN 0.222 nan 8.370 nan 0.000 0.448 102 M N -0.173 119.453 119.600 0.044 0.000 2.082 102 M HA -0.174 4.306 4.480 0.000 0.000 0.258 102 M C 2.286 178.529 176.300 -0.095 0.000 1.069 102 M CA 1.121 56.476 55.300 0.092 0.000 1.102 102 M CB -0.947 31.710 32.600 0.096 0.000 1.336 102 M HN 0.071 nan 8.290 nan 0.000 0.404 103 M N -0.220 119.323 119.600 -0.095 0.000 2.065 103 M HA -0.131 4.349 4.480 0.000 0.000 0.259 103 M C 2.123 178.296 176.300 -0.213 0.000 1.069 103 M CA 1.543 56.767 55.300 -0.127 0.000 1.110 103 M CB -0.653 31.895 32.600 -0.087 0.000 1.328 103 M HN 0.046 nan 8.290 nan 0.000 0.405 104 V N -0.306 119.470 119.914 -0.230 0.000 2.255 104 V HA -0.237 3.883 4.120 0.000 0.000 0.247 104 V C 2.437 178.232 176.094 -0.497 0.000 1.051 104 V CA 2.125 64.262 62.300 -0.273 0.000 1.018 104 V CB -1.918 29.776 31.823 -0.215 0.000 0.641 104 V HN 0.661 nan 8.190 nan 0.000 0.445 105 G N -0.542 107.715 108.800 -0.905 0.000 2.513 105 G HA2 -0.366 3.594 3.960 0.000 0.000 0.219 105 G HA3 -0.366 3.594 3.960 0.000 0.000 0.219 105 G C 1.676 175.866 174.900 -1.184 0.000 1.160 105 G CA 1.470 45.383 45.100 -1.978 0.000 0.767 105 G HN 0.473 nan 8.290 nan 0.000 0.571 106 K N -0.415 119.580 120.400 -0.674 0.000 2.026 106 K HA -0.004 4.316 4.320 0.000 0.000 0.208 106 K C 2.487 178.982 176.600 -0.175 0.000 1.048 106 K CA 1.016 57.150 56.287 -0.255 0.000 0.929 106 K CB -0.194 32.227 32.500 -0.133 0.000 0.713 106 K HN 0.190 nan 8.250 nan 0.000 0.439 107 I N 1.344 121.803 120.570 -0.185 0.000 2.208 107 I HA -0.280 3.890 4.170 0.000 0.000 0.245 107 I C 2.142 178.235 176.117 -0.040 0.000 1.097 107 I CA 1.494 62.752 61.300 -0.070 0.000 1.363 107 I CB -0.927 37.026 38.000 -0.078 0.000 1.051 107 I HN 0.232 nan 8.210 nan 0.000 0.413 108 L N -0.120 120.995 121.223 -0.180 0.000 2.012 108 L HA -0.299 4.041 4.340 0.000 0.000 0.210 108 L C 2.936 179.711 176.870 -0.157 0.000 1.073 108 L CA 1.425 56.148 54.840 -0.194 0.000 0.748 108 L CB -0.683 41.201 42.059 -0.292 0.000 0.891 108 L HN 0.363 nan 8.230 nan 0.000 0.431 109 C N -0.987 118.213 119.300 -0.167 0.000 2.425 109 C HA -0.244 4.216 4.460 0.000 0.000 0.277 109 C C 2.830 177.796 174.990 -0.040 0.000 1.280 109 C CA 0.647 59.573 59.018 -0.154 0.000 1.744 109 C CB -0.692 26.950 27.740 -0.162 0.000 1.989 109 C HN 0.588 nan 8.230 nan 0.000 0.491 110 Y N 1.477 121.711 120.300 -0.109 0.000 2.049 110 Y HA -0.120 4.430 4.550 0.000 0.000 0.277 110 Y C 2.147 178.035 175.900 -0.020 0.000 1.143 110 Y CA 2.060 60.124 58.100 -0.059 0.000 1.115 110 Y CB -0.848 37.578 38.460 -0.058 0.000 0.975 110 Y HN 0.294 nan 8.280 nan 0.000 0.487 111 L N -0.863 120.309 121.223 -0.085 0.000 2.129 111 L HA -0.290 4.050 4.340 0.000 0.000 0.212 111 L C 2.254 179.066 176.870 -0.098 0.000 1.087 111 L CA 1.773 56.529 54.840 -0.141 0.000 0.757 111 L CB -0.824 41.123 42.059 -0.187 0.000 0.896 111 L HN 0.357 nan 8.230 nan 0.000 0.434 112 Y N 0.122 120.284 120.300 -0.231 0.000 2.439 112 Y HA -0.074 4.476 4.550 0.000 0.000 0.292 112 Y C 1.788 177.650 175.900 -0.064 0.000 1.130 112 Y CA 1.071 59.093 58.100 -0.130 0.000 1.254 112 Y CB 0.160 38.532 38.460 -0.147 0.000 1.000 112 Y HN 0.075 nan 8.280 nan 0.000 0.554 113 L N -0.944 120.209 121.223 -0.117 0.000 2.808 113 L HA 0.237 4.577 4.340 0.000 0.000 0.246 113 L C 0.653 177.412 176.870 -0.185 0.000 1.153 113 L CA -0.061 54.691 54.840 -0.147 0.000 0.956 113 L CB 0.340 42.357 42.059 -0.069 0.000 1.270 113 L HN -0.106 nan 8.230 nan 0.000 0.528 114 S N 1.825 117.375 115.700 -0.250 0.000 2.411 114 S HA 0.279 4.749 4.470 0.000 0.000 0.294 114 S C -1.112 173.416 174.600 -0.120 0.000 1.115 114 S CA -1.330 56.714 58.200 -0.260 0.000 1.071 114 S CB 0.813 63.761 63.200 -0.419 0.000 0.967 114 S HN 0.036 nan 8.310 nan 0.000 0.488 115 P HA -0.063 nan 4.420 nan 0.000 0.226 115 P C 0.570 177.840 177.300 -0.050 0.000 1.153 115 P CA 0.755 63.819 63.100 -0.060 0.000 0.777 115 P CB 0.125 31.798 31.700 -0.046 0.000 0.794 116 E N 0.012 120.183 120.200 -0.049 0.000 2.401 116 E HA -0.108 4.242 4.350 0.000 0.000 0.199 116 E C 1.615 178.190 176.600 -0.042 0.000 1.023 116 E CA 0.518 56.897 56.400 -0.034 0.000 0.859 116 E CB -0.119 29.571 29.700 -0.016 0.000 0.780 116 E HN 0.267 nan 8.360 nan 0.000 0.523 117 R N -0.057 120.414 120.500 -0.049 0.000 2.334 117 R HA 0.088 4.428 4.340 0.000 0.000 0.212 117 R C 1.658 177.871 176.300 -0.144 0.000 0.897 117 R CA -0.105 55.938 56.100 -0.094 0.000 1.056 117 R CB -0.130 30.146 30.300 -0.041 0.000 1.046 117 R HN 0.106 nan 8.270 nan 0.000 0.513 118 L N 1.311 122.478 121.223 -0.094 0.000 2.302 118 L HA -0.195 4.145 4.340 0.000 0.000 0.218 118 L C 2.122 178.927 176.870 -0.108 0.000 1.100 118 L CA 1.764 56.550 54.840 -0.091 0.000 0.774 118 L CB -0.983 41.039 42.059 -0.062 0.000 0.896 118 L HN 0.150 nan 8.230 nan 0.000 0.439 119 A N -1.304 121.446 122.820 -0.118 0.000 2.066 119 A HA -0.125 4.195 4.320 0.000 0.000 0.218 119 A C 2.021 179.514 177.584 -0.151 0.000 1.157 119 A CA 1.121 53.091 52.037 -0.112 0.000 0.670 119 A CB -0.459 18.484 19.000 -0.096 0.000 0.804 119 A HN 0.454 nan 8.150 nan 0.000 0.453 120 N N 0.395 118.956 118.700 -0.232 0.000 2.309 120 N HA -0.087 4.653 4.740 0.000 0.000 0.182 120 N C -0.016 175.345 175.510 -0.248 0.000 1.018 120 N CA 1.054 53.908 53.050 -0.327 0.000 0.876 120 N CB -0.293 37.803 38.487 -0.653 0.000 0.972 120 N HN 0.603 nan 8.380 nan 0.000 0.434 121 E N -1.844 118.247 120.200 -0.181 0.000 2.513 121 E HA -0.260 4.090 4.350 0.000 0.000 0.257 121 E C 0.722 177.282 176.600 -0.067 0.000 1.098 121 E CA 0.230 56.570 56.400 -0.099 0.000 0.752 121 E CB -1.815 27.840 29.700 -0.075 0.000 1.324 121 E HN 0.519 nan 8.360 nan 0.000 0.403 122 G N -0.348 108.401 108.800 -0.086 0.000 2.241 122 G HA2 -0.318 3.642 3.960 0.000 0.000 0.244 122 G HA3 -0.318 3.642 3.960 0.000 0.000 0.244 122 G C 0.313 175.292 174.900 0.131 0.000 0.998 122 G CA 0.156 45.325 45.100 0.114 0.000 0.621 122 G HN 0.342 nan 8.290 nan 0.000 0.519 123 I N 1.960 122.450 120.570 -0.134 0.000 2.297 123 I HA 0.531 4.701 4.170 0.000 0.000 0.291 123 I C 0.150 176.037 176.117 -0.383 0.000 1.033 123 I CA -0.771 60.459 61.300 -0.117 0.000 1.253 123 I CB 0.356 38.292 38.000 -0.106 0.000 1.396 123 I HN -0.043 nan 8.210 nan 0.000 0.476 124 F N 3.369 123.050 119.950 -0.448 0.000 2.461 124 F HA 0.565 5.092 4.527 0.000 0.000 0.332 124 F C 0.814 176.118 175.800 -0.827 0.000 1.073 124 F CA -0.673 56.953 58.000 -0.622 0.000 1.017 124 F CB 1.205 39.793 39.000 -0.686 0.000 1.301 124 F HN 0.207 nan 8.300 nan 0.000 0.492 125 T N -0.276 114.070 114.554 -0.347 0.000 2.912 125 T HA 0.201 4.551 4.350 0.000 0.000 0.288 125 T C 0.636 175.353 174.700 0.028 0.000 1.030 125 T CA -0.579 61.400 62.100 -0.202 0.000 1.020 125 T CB 1.795 70.612 68.868 -0.084 0.000 1.056 125 T HN 0.504 nan 8.240 nan 0.000 0.480 126 Q N 0.396 120.287 119.800 0.152 0.000 2.224 126 Q HA -0.163 4.177 4.340 0.000 0.000 0.203 126 Q C 1.953 178.061 176.000 0.179 0.000 0.970 126 Q CA 1.102 57.060 55.803 0.260 0.000 0.865 126 Q CB 0.028 28.833 28.738 0.111 0.000 0.922 126 Q HN 0.478 nan 8.270 nan 0.000 0.445 127 Q N 1.275 121.139 119.800 0.106 0.000 2.049 127 Q HA -0.147 4.193 4.340 0.000 0.000 0.198 127 Q C 1.380 177.466 176.000 0.145 0.000 0.971 127 Q CA 1.574 57.444 55.803 0.111 0.000 0.833 127 Q CB 0.137 28.907 28.738 0.053 0.000 0.896 127 Q HN 0.375 nan 8.270 nan 0.000 0.434 128 E N 0.152 120.421 120.200 0.115 0.000 2.153 128 E HA -0.166 4.184 4.350 0.000 0.000 0.194 128 E C 1.995 178.701 176.600 0.178 0.000 0.988 128 E CA 0.864 57.341 56.400 0.128 0.000 0.811 128 E CB -0.221 29.550 29.700 0.118 0.000 0.746 128 E HN 0.371 nan 8.360 nan 0.000 0.466 129 L N 0.240 121.601 121.223 0.230 0.000 1.973 129 L HA -0.211 4.129 4.340 0.000 0.000 0.208 129 L C 2.519 179.492 176.870 0.172 0.000 1.073 129 L CA 1.525 56.503 54.840 0.230 0.000 0.746 129 L CB -0.352 41.895 42.059 0.313 0.000 0.891 129 L HN 0.137 nan 8.230 nan 0.000 0.433 130 Y N 1.347 121.687 120.300 0.067 0.000 2.181 130 Y HA -0.350 4.200 4.550 0.000 0.000 0.284 130 Y C 2.282 178.196 175.900 0.024 0.000 1.179 130 Y CA 2.225 60.344 58.100 0.031 0.000 1.179 130 Y CB -0.314 38.162 38.460 0.027 0.000 0.973 130 Y HN 0.406 nan 8.280 nan 0.000 0.519 131 D N -0.399 120.033 120.400 0.053 0.000 2.103 131 D HA -0.144 4.496 4.640 0.000 0.000 0.199 131 D C 2.053 178.316 176.300 -0.062 0.000 0.978 131 D CA 1.430 55.412 54.000 -0.030 0.000 0.829 131 D CB -0.411 40.421 40.800 0.053 0.000 0.981 131 D HN 0.351 nan 8.370 nan 0.000 0.464 132 E N 0.496 120.700 120.200 0.007 0.000 2.118 132 E HA -0.145 4.205 4.350 0.000 0.000 0.195 132 E C 1.927 178.484 176.600 -0.073 0.000 0.992 132 E CA 0.367 56.778 56.400 0.018 0.000 0.804 132 E CB -0.314 29.456 29.700 0.116 0.000 0.741 132 E HN 0.146 nan 8.360 nan 0.000 0.458 133 L N 0.088 121.244 121.223 -0.111 0.000 1.961 133 L HA -0.114 4.226 4.340 0.000 0.000 0.210 133 L C 2.121 178.868 176.870 -0.205 0.000 1.072 133 L CA 1.766 56.507 54.840 -0.164 0.000 0.749 133 L CB -0.652 41.300 42.059 -0.179 0.000 0.889 133 L HN 0.238 nan 8.230 nan 0.000 0.432 134 L N -0.958 120.089 121.223 -0.293 0.000 2.261 134 L HA -0.202 4.138 4.340 0.000 0.000 0.216 134 L C 2.240 179.014 176.870 -0.159 0.000 1.114 134 L CA 1.446 56.134 54.840 -0.254 0.000 0.777 134 L CB -1.002 40.856 42.059 -0.335 0.000 0.910 134 L HN 0.379 nan 8.230 nan 0.000 0.440 135 T N -0.203 114.269 114.554 -0.136 0.000 2.857 135 T HA -0.065 4.285 4.350 0.000 0.000 0.266 135 T C 1.431 176.065 174.700 -0.111 0.000 1.048 135 T CA 0.946 62.988 62.100 -0.096 0.000 1.139 135 T CB 0.048 68.879 68.868 -0.062 0.000 0.874 135 T HN 0.054 nan 8.240 nan 0.000 0.455 136 L N 0.102 121.236 121.223 -0.148 0.000 2.769 136 L HA 0.567 4.907 4.340 0.000 0.000 0.240 136 L C 0.424 177.207 176.870 -0.146 0.000 1.163 136 L CA -0.195 54.541 54.840 -0.173 0.000 0.962 136 L CB -0.156 41.735 42.059 -0.280 0.000 1.258 136 L HN 0.111 nan 8.230 nan 0.000 0.513 137 A N -1.776 120.967 122.820 -0.127 0.000 2.515 137 A HA 0.471 4.791 4.320 0.000 0.000 0.298 137 A C -0.884 176.647 177.584 -0.089 0.000 1.059 137 A CA -0.677 51.297 52.037 -0.106 0.000 0.698 137 A CB 1.016 19.949 19.000 -0.111 0.000 1.289 137 A HN 0.005 nan 8.150 nan 0.000 0.404 138 D N 1.879 122.237 120.400 -0.069 0.000 2.402 138 D HA 0.042 4.682 4.640 0.000 0.000 0.268 138 D C 0.655 176.921 176.300 -0.057 0.000 1.294 138 D CA 0.679 54.646 54.000 -0.055 0.000 0.945 138 D CB 0.937 41.713 40.800 -0.041 0.000 1.112 138 D HN 0.554 nan 8.370 nan 0.000 0.517 139 E N 2.016 122.180 120.200 -0.060 0.000 2.171 139 E HA -0.213 4.137 4.350 0.000 0.000 0.197 139 E C 1.972 178.551 176.600 -0.034 0.000 0.997 139 E CA 1.221 57.586 56.400 -0.058 0.000 0.810 139 E CB 0.012 29.680 29.700 -0.053 0.000 0.738 139 E HN 0.567 nan 8.360 nan 0.000 0.467 140 A N 1.237 124.040 122.820 -0.029 0.000 1.845 140 A HA -0.256 4.064 4.320 0.000 0.000 0.215 140 A C 1.934 179.507 177.584 -0.017 0.000 1.195 140 A CA 1.785 53.811 52.037 -0.019 0.000 0.616 140 A CB -0.388 18.601 19.000 -0.018 0.000 0.832 140 A HN 0.106 nan 8.150 nan 0.000 0.443 141 K N -0.411 119.976 120.400 -0.022 0.000 2.147 141 K HA -0.031 4.289 4.320 0.000 0.000 0.205 141 K C 1.890 178.478 176.600 -0.019 0.000 1.049 141 K CA 1.139 57.414 56.287 -0.020 0.000 0.936 141 K CB -0.384 32.101 32.500 -0.024 0.000 0.722 141 K HN 0.473 nan 8.250 nan 0.000 0.446 142 L N 0.795 122.003 121.223 -0.025 0.000 2.017 142 L HA -0.175 4.165 4.340 0.000 0.000 0.208 142 L C 2.193 179.061 176.870 -0.003 0.000 1.073 142 L CA 1.062 55.890 54.840 -0.020 0.000 0.745 142 L CB -0.438 41.602 42.059 -0.031 0.000 0.894 142 L HN 0.174 nan 8.230 nan 0.000 0.432 143 L N 0.278 121.500 121.223 -0.001 0.000 2.447 143 L HA -0.203 4.137 4.340 0.000 0.000 0.225 143 L C 2.302 179.175 176.870 0.004 0.000 1.148 143 L CA 0.758 55.602 54.840 0.008 0.000 0.808 143 L CB -0.583 41.481 42.059 0.008 0.000 0.928 143 L HN 0.289 nan 8.230 nan 0.000 0.448 144 K N 0.729 121.128 120.400 -0.001 0.000 2.664 144 K HA -0.037 4.283 4.320 0.000 0.000 0.193 144 K C 0.104 176.705 176.600 0.000 0.000 1.028 144 K CA 0.452 56.738 56.287 -0.002 0.000 1.005 144 K CB 0.130 32.627 32.500 -0.005 0.000 0.815 144 K HN 0.293 nan 8.250 nan 0.000 0.496 151 T N 0.283 114.839 114.554 0.003 0.000 2.812 151 T HA 0.669 5.019 4.350 0.000 0.000 0.137 151 T C 1.015 175.717 174.700 0.004 0.000 0.815 151 T CA 0.228 62.329 62.100 0.003 0.000 0.763 151 T CB 0.168 69.037 68.868 0.003 0.000 2.198 151 T HN 0.843 nan 8.240 nan 0.000 0.333 152 G N 1.679 110.482 108.800 0.006 0.000 4.490 152 G HA2 0.287 4.247 3.960 0.000 0.000 0.233 152 G HA3 0.287 4.247 3.960 0.000 0.000 0.233 152 G C 0.164 175.070 174.900 0.011 0.000 1.027 152 G CA 0.359 45.464 45.100 0.009 0.000 0.829 152 G HN 0.717 nan 8.290 nan 0.000 0.343 153 S N -0.258 115.447 115.700 0.009 0.000 2.568 153 S HA 0.179 4.649 4.470 0.000 0.000 0.282 153 S C 0.764 175.371 174.600 0.011 0.000 1.338 153 S CA 0.518 58.723 58.200 0.009 0.000 1.045 153 S CB 2.033 65.237 63.200 0.006 0.000 0.873 153 S HN 0.064 nan 8.310 nan 0.000 0.516 154 D N 1.515 121.921 120.400 0.010 0.000 2.219 154 D HA -0.074 4.566 4.640 0.000 0.000 0.205 154 D C 1.478 177.782 176.300 0.007 0.000 0.970 154 D CA 0.719 54.725 54.000 0.011 0.000 0.851 154 D CB -0.129 40.676 40.800 0.008 0.000 0.943 154 D HN 0.421 nan 8.370 nan 0.000 0.488 155 V N 0.346 120.263 119.914 0.005 0.000 3.026 155 V HA -0.133 3.987 4.120 0.000 0.000 0.265 155 V C 1.742 177.839 176.094 0.005 0.000 1.121 155 V CA 1.477 63.779 62.300 0.003 0.000 1.142 155 V CB -0.256 31.569 31.823 0.002 0.000 0.730 155 V HN 0.304 nan 8.190 nan 0.000 0.503 156 D N -0.704 119.702 120.400 0.010 0.000 2.394 156 D HA -0.012 4.628 4.640 0.000 0.000 0.226 156 D C 2.321 178.635 176.300 0.022 0.000 0.990 156 D CA 0.099 54.107 54.000 0.014 0.000 0.902 156 D CB 0.365 41.173 40.800 0.013 0.000 1.038 156 D HN 0.167 nan 8.370 nan 0.000 0.499 157 R N 0.867 121.382 120.500 0.026 0.000 2.080 157 R HA -0.114 4.226 4.340 0.000 0.000 0.236 157 R C 2.184 178.504 176.300 0.033 0.000 1.137 157 R CA 1.060 57.187 56.100 0.044 0.000 0.943 157 R CB -0.709 29.615 30.300 0.041 0.000 0.846 157 R HN 0.354 nan 8.270 nan 0.000 0.431 158 Q N 0.764 120.567 119.800 0.005 0.000 2.030 158 Q HA -0.158 4.182 4.340 0.000 0.000 0.204 158 Q C 2.008 177.997 176.000 -0.017 0.000 0.986 158 Q CA 1.224 57.015 55.803 -0.021 0.000 0.843 158 Q CB -0.454 28.272 28.738 -0.021 0.000 0.904 158 Q HN 0.329 nan 8.270 nan 0.000 0.420 159 K N 0.472 120.872 120.400 -0.001 0.000 2.293 159 K HA -0.147 4.173 4.320 0.000 0.000 0.204 159 K C 1.953 178.561 176.600 0.013 0.000 1.045 159 K CA 0.655 56.943 56.287 0.003 0.000 0.933 159 K CB -0.068 32.436 32.500 0.007 0.000 0.736 159 K HN 0.143 nan 8.250 nan 0.000 0.463 160 L N 0.518 121.761 121.223 0.033 0.000 2.102 160 L HA -0.135 4.205 4.340 0.000 0.000 0.202 160 L C 1.971 178.881 176.870 0.067 0.000 1.076 160 L CA 1.541 56.427 54.840 0.076 0.000 0.761 160 L CB -0.474 41.668 42.059 0.139 0.000 0.921 160 L HN 0.315 nan 8.230 nan 0.000 0.444 161 Q N -0.222 119.559 119.800 -0.033 0.000 2.170 161 Q HA -0.228 4.112 4.340 0.000 0.000 0.203 161 Q C 1.943 177.869 176.000 -0.122 0.000 0.976 161 Q CA 1.836 57.501 55.803 -0.230 0.000 0.858 161 Q CB 0.121 28.608 28.738 -0.418 0.000 0.907 161 Q HN 0.565 nan 8.270 nan 0.000 0.433 162 E N 0.123 120.285 120.200 -0.064 0.000 2.076 162 E HA -0.103 4.247 4.350 0.000 0.000 0.190 162 E C 1.806 178.397 176.600 -0.014 0.000 0.979 162 E CA 0.533 56.911 56.400 -0.038 0.000 0.807 162 E CB 0.122 29.806 29.700 -0.026 0.000 0.761 162 E HN 0.153 nan 8.360 nan 0.000 0.454 163 K N 0.626 121.025 120.400 -0.002 0.000 2.097 163 K HA -0.120 4.200 4.320 0.000 0.000 0.206 163 K C 2.129 178.736 176.600 0.011 0.000 1.049 163 K CA 0.758 57.049 56.287 0.006 0.000 0.933 163 K CB -0.007 32.501 32.500 0.013 0.000 0.717 163 K HN -0.022 nan 8.250 nan 0.000 0.442 164 V N 1.061 120.992 119.914 0.028 0.000 2.255 164 V HA -0.277 3.843 4.120 0.000 0.000 0.247 164 V C 2.416 178.519 176.094 0.015 0.000 1.051 164 V CA 1.739 64.066 62.300 0.044 0.000 1.018 164 V CB -0.416 31.487 31.823 0.133 0.000 0.641 164 V HN 0.339 nan 8.190 nan 0.000 0.445 165 R N -0.483 120.020 120.500 0.005 0.000 2.091 165 R HA -0.178 4.162 4.340 0.000 0.000 0.238 165 R C 2.658 178.976 176.300 0.029 0.000 1.136 165 R CA 1.762 57.871 56.100 0.016 0.000 0.959 165 R CB -0.459 29.841 30.300 0.002 0.000 0.856 165 R HN 0.496 nan 8.270 nan 0.000 0.437 166 S N -0.408 115.299 115.700 0.012 0.000 2.370 166 S HA -0.116 4.354 4.470 0.000 0.000 0.226 166 S C 1.920 176.514 174.600 -0.010 0.000 1.033 166 S CA 1.799 60.002 58.200 0.005 0.000 1.011 166 S CB -0.096 63.103 63.200 -0.001 0.000 0.852 166 S HN 0.346 nan 8.310 nan 0.000 0.457 167 S N 1.020 116.710 115.700 -0.017 0.000 2.383 167 S HA 0.023 4.493 4.470 0.000 0.000 0.227 167 S C 1.657 176.220 174.600 -0.061 0.000 1.026 167 S CA 0.982 59.159 58.200 -0.038 0.000 0.981 167 S CB -0.448 62.726 63.200 -0.043 0.000 0.818 167 S HN 0.452 nan 8.310 nan 0.000 0.472 168 L N 2.730 123.926 121.223 -0.045 0.000 2.131 168 L HA -0.034 4.306 4.340 0.000 0.000 0.210 168 L C 1.723 178.579 176.870 -0.024 0.000 1.092 168 L CA 1.595 56.400 54.840 -0.059 0.000 0.759 168 L CB -0.654 41.381 42.059 -0.039 0.000 0.903 168 L HN 0.238 nan 8.230 nan 0.000 0.435 169 N N -0.555 118.146 118.700 0.002 0.000 2.331 169 N HA -0.176 4.564 4.740 0.000 0.000 0.180 169 N C 1.942 177.331 175.510 -0.202 0.000 1.019 169 N CA 1.036 54.005 53.050 -0.135 0.000 0.881 169 N CB -0.063 38.398 38.487 -0.043 0.000 0.972 169 N HN 0.432 nan 8.380 nan 0.000 0.435 170 R N 1.348 121.771 120.500 -0.128 0.000 2.075 170 R HA 0.041 4.381 4.340 0.000 0.000 0.232 170 R C 2.122 178.329 176.300 -0.156 0.000 1.126 170 R CA 0.740 56.766 56.100 -0.123 0.000 0.963 170 R CB -0.257 29.997 30.300 -0.076 0.000 0.858 170 R HN 0.106 nan 8.270 nan 0.000 0.435 171 L N 0.696 121.827 121.223 -0.154 0.000 2.265 171 L HA -0.109 4.231 4.340 0.000 0.000 0.215 171 L C 2.845 179.560 176.870 -0.259 0.000 1.117 171 L CA 1.289 56.026 54.840 -0.172 0.000 0.782 171 L CB -0.510 41.459 42.059 -0.149 0.000 0.914 171 L HN 0.339 nan 8.230 nan 0.000 0.441 172 R N 0.768 121.071 120.500 -0.329 0.000 2.066 172 R HA -0.140 4.200 4.340 0.000 0.000 0.232 172 R C 2.406 178.451 176.300 -0.426 0.000 1.131 172 R CA 1.279 57.091 56.100 -0.479 0.000 0.955 172 R CB -0.081 29.711 30.300 -0.847 0.000 0.851 172 R HN 0.237 nan 8.270 nan 0.000 0.432 173 R N 0.251 120.555 120.500 -0.327 0.000 2.115 173 R HA -0.040 4.300 4.340 0.000 0.000 0.230 173 R C 2.177 178.353 176.300 -0.207 0.000 1.111 173 R CA 1.172 57.123 56.100 -0.248 0.000 0.976 173 R CB -0.180 30.014 30.300 -0.176 0.000 0.870 173 R HN 0.312 nan 8.270 nan 0.000 0.445 174 L N -0.653 120.453 121.223 -0.196 0.000 2.552 174 L HA 0.109 4.449 4.340 0.000 0.000 0.227 174 L C 1.188 177.953 176.870 -0.175 0.000 1.146 174 L CA 0.612 55.367 54.840 -0.141 0.000 0.858 174 L CB 0.053 42.006 42.059 -0.177 0.000 0.969 174 L HN 0.485 nan 8.230 nan 0.000 0.451 175 G N -1.034 107.589 108.800 -0.295 0.000 2.157 175 G HA2 -0.262 3.698 3.960 0.000 0.000 0.239 175 G HA3 -0.262 3.698 3.960 0.000 0.000 0.239 175 G C 0.804 175.509 174.900 -0.326 0.000 0.982 175 G CA 0.266 45.156 45.100 -0.350 0.000 0.650 175 G HN 0.092 nan 8.290 nan 0.000 0.527 176 M N -0.627 118.787 119.600 -0.310 0.000 2.349 176 M HA 0.337 4.817 4.480 0.000 0.000 0.266 176 M C 1.056 177.245 176.300 -0.185 0.000 1.076 176 M CA 0.911 56.065 55.300 -0.244 0.000 1.126 176 M CB -0.256 32.243 32.600 -0.168 0.000 1.392 176 M HN 0.188 nan 8.290 nan 0.000 0.440 177 V N -1.527 118.254 119.914 -0.223 0.000 3.049 177 V HA 0.366 4.486 4.120 0.000 0.000 0.309 177 V C -2.051 173.995 176.094 -0.079 0.000 1.148 177 V CA -0.746 61.517 62.300 -0.062 0.000 0.990 177 V CB 3.032 34.787 31.823 -0.114 0.000 1.039 177 V HN 0.408 nan 8.190 nan 0.000 0.430 178 W N 3.519 124.945 121.300 0.211 0.000 2.393 178 W HA 0.617 5.277 4.660 0.000 0.000 0.315 178 W C -0.516 176.267 176.519 0.440 0.000 1.009 178 W CA -0.502 56.981 57.345 0.230 0.000 1.313 178 W CB 1.257 30.826 29.460 0.182 0.000 1.269 178 W HN 0.308 nan 8.180 nan 0.000 0.420 179 F N 3.329 123.474 119.950 0.325 0.000 2.563 179 F HA 0.070 4.597 4.527 0.000 0.000 0.363 179 F C 1.052 177.016 175.800 0.274 0.000 1.123 179 F CA -0.753 57.418 58.000 0.285 0.000 1.307 179 F CB 0.623 39.735 39.000 0.187 0.000 1.115 179 F HN 0.148 nan 8.300 nan 0.000 0.592 180 M N 2.635 122.443 119.600 0.347 0.000 3.443 180 M HA 0.405 4.885 4.480 0.000 0.000 0.228 180 M C -0.045 176.352 176.300 0.161 0.000 1.227 180 M CA -0.312 55.116 55.300 0.213 0.000 1.321 180 M CB -0.501 32.174 32.600 0.125 0.000 1.134 180 M HN 0.602 nan 8.290 nan 0.000 0.567 181 G N 0.194 109.133 108.800 0.232 0.000 3.239 181 G HA2 -0.096 3.864 3.960 0.000 0.000 0.666 181 G HA3 -0.096 3.864 3.960 0.000 0.000 0.666 181 G C 0.299 175.312 174.900 0.189 0.000 1.313 181 G CA -0.354 44.852 45.100 0.176 0.000 1.001 181 G HN 0.636 nan 8.290 nan 0.000 0.573 182 H N 1.085 120.280 119.070 0.208 0.000 2.353 182 H HA -0.108 4.449 4.556 0.000 0.000 0.298 182 H C 1.415 176.861 175.328 0.196 0.000 1.103 182 H CA 1.955 58.147 56.048 0.240 0.000 1.293 182 H CB -0.022 29.829 29.762 0.147 0.000 1.372 182 H HN 0.511 nan 8.280 nan 0.000 0.501 183 D N 1.146 121.098 120.400 -0.747 0.000 2.123 183 D HA -0.085 4.555 4.640 0.000 0.000 0.200 183 D C 1.203 177.397 176.300 -0.177 0.000 0.976 183 D CA 0.700 54.454 54.000 -0.409 0.000 0.831 183 D CB -0.235 40.297 40.800 -0.445 0.000 0.974 183 D HN 0.323 nan 8.370 nan 0.000 0.469 184 S N -0.222 115.388 115.700 -0.150 0.000 2.537 184 S HA -0.089 4.381 4.470 0.000 0.000 0.280 184 S C 0.993 175.509 174.600 -0.140 0.000 1.335 184 S CA 0.255 58.396 58.200 -0.098 0.000 1.025 184 S CB 0.863 64.038 63.200 -0.043 0.000 0.836 184 S HN 0.059 nan 8.310 nan 0.000 0.523 185 S N 1.987 117.613 115.700 -0.122 0.000 2.663 185 S HA 0.339 4.809 4.470 0.000 0.000 0.243 185 S C -0.170 174.374 174.600 -0.093 0.000 1.009 185 S CA -0.547 57.575 58.200 -0.130 0.000 0.988 185 S CB -0.228 62.925 63.200 -0.078 0.000 0.896 185 S HN 0.662 nan 8.310 nan 0.000 0.502 186 K N 1.015 121.355 120.400 -0.101 0.000 2.166 186 K HA 0.666 4.986 4.320 0.000 0.000 0.245 186 K C -1.022 175.587 176.600 0.016 0.000 0.967 186 K CA -0.802 55.413 56.287 -0.120 0.000 0.863 186 K CB 1.418 33.859 32.500 -0.098 0.000 1.107 186 K HN 0.297 nan 8.250 nan 0.000 0.436 187 F N -2.136 117.845 119.950 0.053 0.000 2.719 187 F HA 0.497 5.024 4.527 0.000 0.000 0.309 187 F C -1.221 174.746 175.800 0.277 0.000 1.138 187 F CA -1.330 56.768 58.000 0.163 0.000 0.943 187 F CB 0.950 40.030 39.000 0.133 0.000 1.304 187 F HN 0.213 nan 8.300 nan 0.000 0.445 188 R N 1.686 122.546 120.500 0.599 0.000 2.604 188 R HA 0.784 5.124 4.340 0.000 0.000 0.287 188 R C -1.068 175.561 176.300 0.547 0.000 0.970 188 R CA -0.997 55.410 56.100 0.512 0.000 0.946 188 R CB 2.251 32.779 30.300 0.379 0.000 1.127 188 R HN 0.685 nan 8.270 nan 0.000 0.473 189 I N 1.097 121.920 120.570 0.422 0.000 2.460 189 I HA 0.264 4.434 4.170 0.000 0.000 0.298 189 I C 0.709 176.921 176.117 0.159 0.000 0.989 189 I CA -0.610 60.824 61.300 0.223 0.000 1.173 189 I CB 2.089 40.119 38.000 0.050 0.000 1.338 189 I HN 0.678 nan 8.210 nan 0.000 0.456 190 T N 0.195 114.749 114.554 -0.000 0.000 2.948 190 T HA 0.224 4.574 4.350 0.000 0.000 0.285 190 T C 0.990 175.503 174.700 -0.312 0.000 1.019 190 T CA -0.711 61.383 62.100 -0.009 0.000 1.013 190 T CB 1.618 70.548 68.868 0.104 0.000 1.117 190 T HN 0.726 nan 8.240 nan 0.000 0.533 191 E N 0.886 121.023 120.200 -0.105 0.000 2.209 191 E HA -0.139 4.211 4.350 0.000 0.000 0.196 191 E C 1.750 178.282 176.600 -0.113 0.000 0.993 191 E CA 1.244 57.655 56.400 0.018 0.000 0.819 191 E CB -0.764 29.108 29.700 0.286 0.000 0.745 191 E HN 0.523 nan 8.360 nan 0.000 0.477 192 S N 0.981 116.390 115.700 -0.485 0.000 2.462 192 S HA -0.127 4.343 4.470 0.000 0.000 0.243 192 S C 2.070 176.311 174.600 -0.598 0.000 1.003 192 S CA 1.239 58.793 58.200 -1.077 0.000 0.970 192 S CB -0.544 62.210 63.200 -0.745 0.000 0.762 192 S HN 0.465 nan 8.310 nan 0.000 0.510 193 V N -1.594 118.152 119.914 -0.280 0.000 2.867 193 V HA -0.079 4.041 4.120 0.000 0.000 0.260 193 V C 1.631 177.752 176.094 0.045 0.000 1.099 193 V CA 1.294 63.579 62.300 -0.025 0.000 1.122 193 V CB -1.407 30.316 31.823 -0.166 0.000 0.708 193 V HN 0.341 nan 8.190 nan 0.000 0.490 194 F N 0.856 120.779 119.950 -0.045 0.000 2.202 194 F HA -0.034 4.493 4.527 0.000 0.000 0.301 194 F C 2.723 178.576 175.800 0.089 0.000 1.082 194 F CA 1.791 59.854 58.000 0.105 0.000 1.313 194 F CB -0.480 38.656 39.000 0.227 0.000 1.024 194 F HN 0.024 nan 8.300 nan 0.000 0.495 195 R N -0.771 119.815 120.500 0.142 0.000 2.170 195 R HA -0.208 4.132 4.340 0.000 0.000 0.242 195 R C 1.837 178.037 176.300 -0.168 0.000 1.145 195 R CA 1.320 57.394 56.100 -0.044 0.000 0.984 195 R CB -0.621 29.478 30.300 -0.335 0.000 0.869 195 R HN 0.254 nan 8.270 nan 0.000 0.455 196 F N -1.205 118.721 119.950 -0.039 0.000 2.699 196 F HA 0.036 4.563 4.527 0.000 0.000 0.298 196 F C 2.031 177.818 175.800 -0.021 0.000 1.154 196 F CA 0.921 58.885 58.000 -0.060 0.000 1.457 196 F CB 0.118 39.050 39.000 -0.114 0.000 1.106 196 F HN 0.035 nan 8.300 nan 0.000 0.585 197 G N -1.337 107.560 108.800 0.162 0.000 3.453 197 G HA2 0.316 4.276 3.960 0.000 0.000 0.263 197 G HA3 0.316 4.276 3.960 0.000 0.000 0.263 197 G C 1.604 176.585 174.900 0.135 0.000 1.060 197 G CA 0.457 45.638 45.100 0.135 0.000 0.793 197 G HN 0.286 nan 8.290 nan 0.000 0.532 198 A N 2.122 125.011 122.820 0.116 0.000 1.908 198 A HA -0.123 4.197 4.320 0.000 0.000 0.218 198 A C 2.016 179.645 177.584 0.076 0.000 1.181 198 A CA 1.939 54.035 52.037 0.099 0.000 0.627 198 A CB -0.303 18.738 19.000 0.068 0.000 0.818 198 A HN 0.411 nan 8.150 nan 0.000 0.445 199 D N -0.667 119.771 120.400 0.064 0.000 2.390 199 D HA -0.002 4.638 4.640 0.000 0.000 0.235 199 D C 0.851 177.183 176.300 0.053 0.000 1.040 199 D CA 1.095 55.125 54.000 0.051 0.000 0.923 199 D CB -0.112 40.714 40.800 0.044 0.000 0.886 199 D HN 0.260 nan 8.370 nan 0.000 0.532 200 V N -0.860 119.095 119.914 0.068 0.000 3.392 200 V HA 0.127 4.247 4.120 0.000 0.000 0.294 200 V C 1.919 178.060 176.094 0.078 0.000 1.561 200 V CA -0.341 61.999 62.300 0.067 0.000 1.056 200 V CB 0.471 32.336 31.823 0.070 0.000 0.882 200 V HN -0.060 nan 8.190 nan 0.000 0.440 201 R N 2.166 122.719 120.500 0.089 0.000 2.080 201 R HA 0.039 4.379 4.340 0.000 0.000 0.236 201 R C 1.219 177.558 176.300 0.065 0.000 1.137 201 R CA 1.555 57.710 56.100 0.092 0.000 0.943 201 R CB -0.418 29.936 30.300 0.090 0.000 0.846 201 R HN 0.475 nan 8.270 nan 0.000 0.431 202 A N 0.470 123.321 122.820 0.052 0.000 2.294 202 A HA 0.570 4.890 4.320 0.000 0.000 0.316 202 A C 0.186 177.792 177.584 0.037 0.000 1.359 202 A CA -0.268 51.792 52.037 0.039 0.000 0.956 202 A CB 0.376 19.394 19.000 0.031 0.000 1.155 202 A HN 0.325 nan 8.150 nan 0.000 0.544 203 G N 3.007 111.828 108.800 0.036 0.000 2.224 203 G HA2 0.358 4.318 3.960 0.000 0.000 0.239 203 G HA3 0.358 4.318 3.960 0.000 0.000 0.239 203 G C 0.044 174.959 174.900 0.026 0.000 1.240 203 G CA 0.800 45.919 45.100 0.032 0.000 0.896 203 G HN 1.056 nan 8.290 nan 0.000 0.496 204 D N 0.186 120.600 120.400 0.024 0.000 4.216 204 D HA 0.056 4.696 4.640 0.000 0.000 0.363 204 D C -1.606 174.704 176.300 0.018 0.000 1.625 204 D CA -0.579 53.433 54.000 0.020 0.000 0.968 204 D CB 0.145 40.957 40.800 0.020 0.000 1.502 204 D HN 0.324 nan 8.370 nan 0.000 0.617 205 D N -0.007 120.402 120.400 0.016 0.000 2.217 205 D HA 0.379 5.019 4.640 0.000 0.000 0.243 205 D C -1.761 174.548 176.300 0.014 0.000 1.054 205 D CA -1.991 52.017 54.000 0.013 0.000 0.838 205 D CB 2.347 43.153 40.800 0.011 0.000 1.162 205 D HN -0.122 nan 8.370 nan 0.000 0.472 206 P HA -0.201 nan 4.420 nan 0.000 0.216 206 P C 1.289 178.597 177.300 0.013 0.000 1.157 206 P CA 1.731 64.840 63.100 0.014 0.000 0.880 206 P CB 0.062 31.769 31.700 0.011 0.000 0.791 207 R N 0.055 120.562 120.500 0.011 0.000 2.189 207 R HA -0.120 4.220 4.340 0.000 0.000 0.223 207 R C 2.058 178.364 176.300 0.011 0.000 1.092 207 R CA 1.510 57.616 56.100 0.010 0.000 0.989 207 R CB -0.968 29.337 30.300 0.008 0.000 0.876 207 R HN 0.265 nan 8.270 nan 0.000 0.457 208 E N 1.214 121.421 120.200 0.012 0.000 2.030 208 E HA -0.089 4.261 4.350 0.000 0.000 0.189 208 E C 2.096 178.705 176.600 0.015 0.000 0.974 208 E CA 0.827 57.235 56.400 0.012 0.000 0.807 208 E CB -0.135 29.572 29.700 0.012 0.000 0.771 208 E HN 0.355 nan 8.360 nan 0.000 0.451 209 A N 1.303 124.134 122.820 0.018 0.000 1.873 209 A HA -0.288 4.032 4.320 0.000 0.000 0.218 209 A C 2.105 179.702 177.584 0.021 0.000 1.193 209 A CA 2.056 54.106 52.037 0.022 0.000 0.629 209 A CB -0.858 18.158 19.000 0.027 0.000 0.826 209 A HN 0.415 nan 8.150 nan 0.000 0.447 210 Q N -1.585 118.226 119.800 0.019 0.000 2.364 210 Q HA -0.173 4.167 4.340 0.000 0.000 0.209 210 Q C 2.182 178.191 176.000 0.015 0.000 0.977 210 Q CA 1.275 57.089 55.803 0.017 0.000 0.885 210 Q CB -0.111 28.636 28.738 0.016 0.000 0.941 210 Q HN 0.520 nan 8.270 nan 0.000 0.464 211 R N 0.928 121.437 120.500 0.014 0.000 2.075 211 R HA 0.001 4.341 4.340 0.000 0.000 0.226 211 R C 1.844 178.151 176.300 0.012 0.000 1.114 211 R CA 1.342 57.449 56.100 0.012 0.000 0.972 211 R CB 0.104 30.410 30.300 0.010 0.000 0.869 211 R HN 0.125 nan 8.270 nan 0.000 0.437 212 R N -0.135 120.373 120.500 0.014 0.000 2.115 212 R HA 0.037 4.377 4.340 0.000 0.000 0.226 212 R C 2.177 178.488 176.300 0.017 0.000 1.100 212 R CA 1.075 57.184 56.100 0.015 0.000 0.980 212 R CB -0.309 30.000 30.300 0.016 0.000 0.875 212 R HN 0.237 nan 8.270 nan 0.000 0.445 213 L N 0.532 121.767 121.223 0.020 0.000 2.141 213 L HA -0.096 4.244 4.340 0.000 0.000 0.209 213 L C 2.306 179.188 176.870 0.020 0.000 1.094 213 L CA 1.063 55.917 54.840 0.023 0.000 0.763 213 L CB -0.264 41.809 42.059 0.023 0.000 0.908 213 L HN 0.163 nan 8.230 nan 0.000 0.437 214 I N -0.694 119.886 120.570 0.016 0.000 2.406 214 I HA -0.203 3.967 4.170 0.000 0.000 0.249 214 I C 2.776 178.901 176.117 0.013 0.000 1.122 214 I CA 0.730 62.038 61.300 0.014 0.000 1.431 214 I CB -0.261 37.746 38.000 0.011 0.000 1.087 214 I HN 0.238 nan 8.210 nan 0.000 0.424 215 R N 1.243 121.750 120.500 0.012 0.000 2.092 215 R HA -0.177 4.163 4.340 0.000 0.000 0.231 215 R C 1.291 177.597 176.300 0.011 0.000 1.119 215 R CA 1.847 57.953 56.100 0.010 0.000 0.970 215 R CB -0.055 30.251 30.300 0.009 0.000 0.864 215 R HN 0.258 nan 8.270 nan 0.000 0.440 216 D N -1.137 119.272 120.400 0.014 0.000 2.363 216 D HA 0.082 4.722 4.640 0.000 0.000 0.220 216 D C 1.071 177.384 176.300 0.022 0.000 0.994 216 D CA 1.112 55.121 54.000 0.016 0.000 0.890 216 D CB 0.379 41.191 40.800 0.019 0.000 0.906 216 D HN 0.542 nan 8.370 nan 0.000 0.530 217 G N 0.797 109.611 108.800 0.024 0.000 2.176 217 G HA2 -0.389 3.571 3.960 0.000 0.000 0.253 217 G HA3 -0.389 3.571 3.960 0.000 0.000 0.253 217 G C 1.145 176.071 174.900 0.043 0.000 0.979 217 G CA 0.692 45.809 45.100 0.029 0.000 0.641 217 G HN 0.334 nan 8.290 nan 0.000 0.530 218 E N 0.594 120.823 120.200 0.048 0.000 2.051 218 E HA 0.408 4.758 4.350 0.000 0.000 0.192 218 E C 1.589 178.204 176.600 0.024 0.000 0.991 218 E CA 2.151 58.586 56.400 0.059 0.000 0.799 218 E CB -0.159 29.575 29.700 0.058 0.000 0.748 218 E HN 1.375 nan 8.360 nan 0.000 0.449 219 A N -0.996 121.834 122.820 0.016 0.000 2.486 219 A HA 0.755 5.075 4.320 0.000 0.000 0.289 219 A C -0.839 176.750 177.584 0.008 0.000 1.176 219 A CA -0.742 51.298 52.037 0.005 0.000 0.757 219 A CB 1.424 20.426 19.000 0.004 0.000 1.337 219 A HN 0.096 nan 8.150 nan 0.000 0.423 220 M N 0.892 120.495 119.600 0.006 0.000 2.631 220 M HA 0.524 5.004 4.480 0.000 0.000 0.288 220 M C -2.604 173.701 176.300 0.007 0.000 1.260 220 M CA -2.103 53.201 55.300 0.007 0.000 0.842 220 M CB 1.370 33.973 32.600 0.006 0.000 1.743 220 M HN 0.659 nan 8.290 nan 0.000 0.461 221 P HA 0.697 nan 4.420 nan 0.000 0.278 221 P C -1.029 176.275 177.300 0.006 0.000 1.266 221 P CA -0.352 62.752 63.100 0.007 0.000 0.807 221 P CB 1.281 32.985 31.700 0.007 0.000 1.094 222 I N 0.000 120.574 120.570 0.006 0.000 2.984 222 I HA 0.000 4.170 4.170 0.000 0.000 0.288 222 I CA 0.000 61.303 61.300 0.005 0.000 1.566 222 I CB 0.000 38.004 38.000 0.006 0.000 1.214 222 I HN 0.000 nan 8.210 nan 0.000 0.494