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 1xwy_1_A DATA FIRST_RESID 1 DATA SEQUENCE MFDIGVNLTS SQFAKDRDDV VACAFDAGVN GLLITGTNLR ESQQAQKLAR DATA SEQUENCE QYSSCWSTAG VHPHDSSQWQ AATEEAIIEL AAQPEVVAIG ECGLDFNRNF DATA SEQUENCE STPEEQERAF VAQLRIAADL NMPVFMHCRD AHERFMTLLE PWLDKLPGAV DATA SEQUENCE LHCFTGTREE MQACVAHGIY IGITGWVCDE RRGLELRELL PLIPAEKLLI DATA SEQUENCE ETDAPYLLPR DLTPKPSSRR NEPAHLPHIL QRIAHWRGED AAWLAATTDA DATA SEQUENCE NVKTLFGIAF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.451 176.300 0.251 0.000 1.140 1 M CA 0.000 55.440 55.300 0.233 0.000 0.988 1 M CB 0.000 32.705 32.600 0.175 0.000 1.302 2 F N 2.569 122.550 119.950 0.052 0.000 2.482 2 F HA 0.648 5.183 4.527 0.013 0.000 0.331 2 F C -0.486 175.304 175.800 -0.017 0.000 1.115 2 F CA -0.346 57.600 58.000 -0.089 0.000 0.955 2 F CB 1.051 39.824 39.000 -0.378 0.000 1.136 2 F HN 0.443 nan 8.300 nan 0.000 0.452 3 D N 6.348 126.579 120.400 -0.281 0.000 2.396 3 D HA 0.146 4.797 4.640 0.019 0.000 0.225 3 D C 1.031 177.320 176.300 -0.019 0.000 1.121 3 D CA -0.177 53.780 54.000 -0.071 0.000 0.853 3 D CB 0.685 41.412 40.800 -0.121 0.000 1.043 3 D HN 0.670 nan 8.370 nan 0.000 0.500 4 I N 0.865 121.594 120.570 0.265 0.000 3.444 4 I HA 0.311 4.493 4.170 0.019 0.000 0.287 4 I C 0.803 177.079 176.117 0.266 0.000 1.302 4 I CA -0.081 61.421 61.300 0.337 0.000 1.368 4 I CB 0.387 38.673 38.000 0.476 0.000 1.048 4 I HN 0.282 nan 8.210 nan 0.000 0.487 5 G N 1.811 110.749 108.800 0.230 0.000 3.598 5 G HA2 0.552 4.523 3.960 0.019 0.000 0.320 5 G HA3 0.552 4.523 3.960 0.019 0.000 0.320 5 G C -0.995 174.007 174.900 0.169 0.000 1.560 5 G CA -0.188 45.072 45.100 0.267 0.000 0.904 5 G HN 0.035 nan 8.290 nan 0.000 0.489 6 V N 2.011 121.957 119.914 0.052 0.000 2.384 6 V HA 0.321 4.453 4.120 0.019 0.000 0.287 6 V C -0.222 175.902 176.094 0.049 0.000 1.020 6 V CA -1.195 61.118 62.300 0.021 0.000 0.850 6 V CB 1.564 33.316 31.823 -0.118 0.000 0.987 6 V HN 0.564 nan 8.190 nan 0.000 0.436 7 N N 4.125 122.915 118.700 0.151 0.000 3.303 7 N HA 0.091 4.842 4.740 0.019 0.000 0.304 7 N C 0.934 176.570 175.510 0.209 0.000 1.302 7 N CA -0.235 52.923 53.050 0.180 0.000 1.213 7 N CB 1.122 39.764 38.487 0.259 0.000 1.481 7 N HN 0.534 nan 8.380 nan 0.000 0.546 8 L N 1.251 122.507 121.223 0.056 0.000 2.353 8 L HA -0.094 4.257 4.340 0.019 0.000 0.220 8 L C 2.285 179.219 176.870 0.108 0.000 1.133 8 L CA 1.458 56.277 54.840 -0.035 0.000 0.798 8 L CB -0.588 41.346 42.059 -0.209 0.000 0.922 8 L HN 0.351 nan 8.230 nan 0.000 0.445 9 T N -4.668 109.952 114.554 0.110 0.000 3.113 9 T HA 0.081 4.442 4.350 0.019 0.000 0.256 9 T C 1.003 175.776 174.700 0.122 0.000 1.131 9 T CA 0.252 62.413 62.100 0.101 0.000 1.074 9 T CB -0.569 68.340 68.868 0.067 0.000 0.944 9 T HN 0.240 nan 8.240 nan 0.000 0.516 10 S N 2.239 118.038 115.700 0.165 0.000 2.558 10 S HA 0.124 4.606 4.470 0.019 0.000 0.288 10 S C 1.343 175.955 174.600 0.020 0.000 1.318 10 S CA -0.395 57.842 58.200 0.062 0.000 1.056 10 S CB 0.906 64.056 63.200 -0.083 0.000 0.853 10 S HN 0.443 nan 8.310 nan 0.000 0.505 11 S N 2.194 117.880 115.700 -0.024 0.000 2.442 11 S HA -0.140 4.341 4.470 0.019 0.000 0.236 11 S C 1.813 176.355 174.600 -0.097 0.000 1.007 11 S CA 0.892 59.073 58.200 -0.031 0.000 0.965 11 S CB -0.182 63.002 63.200 -0.027 0.000 0.773 11 S HN 0.680 nan 8.310 nan 0.000 0.504 12 Q N -0.517 119.142 119.800 -0.235 0.000 2.364 12 Q HA -0.032 4.319 4.340 0.019 0.000 0.209 12 Q C 0.539 176.300 176.000 -0.399 0.000 0.977 12 Q CA 0.950 56.522 55.803 -0.385 0.000 0.885 12 Q CB -0.131 28.232 28.738 -0.625 0.000 0.941 12 Q HN 0.560 nan 8.270 nan 0.000 0.464 13 F N -1.380 118.528 119.950 -0.069 0.000 2.678 13 F HA 0.312 4.852 4.527 0.021 0.000 0.305 13 F C 1.716 177.488 175.800 -0.047 0.000 1.090 13 F CA -0.166 57.791 58.000 -0.072 0.000 1.272 13 F CB -0.223 38.723 39.000 -0.091 0.000 1.060 13 F HN -0.047 nan 8.300 nan 0.000 0.576 14 A N 0.748 123.630 122.820 0.103 0.000 1.892 14 A HA -0.247 4.085 4.320 0.019 0.000 0.218 14 A C 2.293 179.909 177.584 0.053 0.000 1.188 14 A CA 1.905 53.982 52.037 0.066 0.000 0.631 14 A CB -0.463 18.555 19.000 0.029 0.000 0.822 14 A HN 0.334 nan 8.150 nan 0.000 0.447 15 K N -0.696 119.728 120.400 0.040 0.000 2.167 15 K HA -0.070 4.262 4.320 0.019 0.000 0.203 15 K C 0.040 176.660 176.600 0.033 0.000 1.052 15 K CA 1.236 57.540 56.287 0.028 0.000 0.956 15 K CB 0.052 32.561 32.500 0.014 0.000 0.735 15 K HN 0.734 nan 8.250 nan 0.000 0.451 16 D N -0.815 119.615 120.400 0.049 0.000 2.740 16 D HA 0.024 4.676 4.640 0.019 0.000 0.301 16 D C 0.830 177.134 176.300 0.007 0.000 1.408 16 D CA -0.317 53.701 54.000 0.029 0.000 0.808 16 D CB -0.010 40.803 40.800 0.021 0.000 1.128 16 D HN -0.116 nan 8.370 nan 0.000 0.465 17 R N 0.846 121.358 120.500 0.020 0.000 2.103 17 R HA -0.158 4.194 4.340 0.019 0.000 0.242 17 R C 0.673 176.884 176.300 -0.149 0.000 1.142 17 R CA 1.908 57.964 56.100 -0.073 0.000 0.960 17 R CB 0.082 30.392 30.300 0.016 0.000 0.858 17 R HN 0.027 nan 8.270 nan 0.000 0.439 18 D N 0.423 120.832 120.400 0.014 0.000 2.149 18 D HA -0.165 4.487 4.640 0.019 0.000 0.198 18 D C 1.370 177.612 176.300 -0.097 0.000 0.990 18 D CA 1.264 55.292 54.000 0.048 0.000 0.839 18 D CB -0.328 40.539 40.800 0.111 0.000 0.948 18 D HN 0.357 nan 8.370 nan 0.000 0.460 19 D N 0.249 120.595 120.400 -0.091 0.000 2.123 19 D HA -0.077 4.574 4.640 0.019 0.000 0.200 19 D C 2.313 178.497 176.300 -0.194 0.000 0.976 19 D CA 0.490 54.425 54.000 -0.109 0.000 0.831 19 D CB 0.016 40.779 40.800 -0.062 0.000 0.974 19 D HN 0.078 nan 8.370 nan 0.000 0.469 20 V N 1.476 121.247 119.914 -0.239 0.000 2.332 20 V HA -0.222 3.909 4.120 0.019 0.000 0.248 20 V C 2.725 178.524 176.094 -0.491 0.000 1.055 20 V CA 1.179 63.275 62.300 -0.341 0.000 1.038 20 V CB -0.482 31.074 31.823 -0.445 0.000 0.651 20 V HN 0.046 nan 8.190 nan 0.000 0.450 21 V N 0.067 119.614 119.914 -0.613 0.000 2.307 21 V HA -0.203 3.928 4.120 0.019 0.000 0.245 21 V C 2.675 178.254 176.094 -0.859 0.000 1.045 21 V CA 1.928 63.703 62.300 -0.874 0.000 1.024 21 V CB -1.080 30.122 31.823 -1.036 0.000 0.651 21 V HN 0.554 nan 8.190 nan 0.000 0.449 22 A N -1.000 121.546 122.820 -0.456 0.000 1.902 22 A HA -0.247 4.084 4.320 0.019 0.000 0.217 22 A C 2.333 179.795 177.584 -0.203 0.000 1.181 22 A CA 2.165 54.061 52.037 -0.235 0.000 0.623 22 A CB -1.116 17.831 19.000 -0.088 0.000 0.818 22 A HN 0.590 nan 8.150 nan 0.000 0.443 23 C N -1.014 118.154 119.300 -0.221 0.000 2.425 23 C HA 0.086 4.558 4.460 0.019 0.000 0.277 23 C C 3.286 178.170 174.990 -0.176 0.000 1.280 23 C CA 0.613 59.536 59.018 -0.159 0.000 1.744 23 C CB -1.351 26.297 27.740 -0.153 0.000 1.989 23 C HN 0.701 nan 8.230 nan 0.000 0.491 24 A N 0.502 123.132 122.820 -0.316 0.000 1.877 24 A HA -0.116 4.216 4.320 0.019 0.000 0.216 24 A C 1.803 179.348 177.584 -0.064 0.000 1.186 24 A CA 1.635 53.510 52.037 -0.270 0.000 0.620 24 A CB -0.722 18.005 19.000 -0.454 0.000 0.822 24 A HN 0.468 nan 8.150 nan 0.000 0.443 25 F N 0.266 120.167 119.950 -0.082 0.000 2.146 25 F HA -0.083 4.457 4.527 0.021 0.000 0.298 25 F C 2.085 177.875 175.800 -0.017 0.000 1.096 25 F CA 1.043 59.019 58.000 -0.040 0.000 1.275 25 F CB -1.160 37.818 39.000 -0.037 0.000 1.008 25 F HN 0.293 nan 8.300 nan 0.000 0.480 26 D N 0.124 120.613 120.400 0.148 0.000 2.178 26 D HA -0.096 4.555 4.640 0.019 0.000 0.201 26 D C 2.038 178.380 176.300 0.069 0.000 0.980 26 D CA 1.088 55.141 54.000 0.088 0.000 0.842 26 D CB -0.144 40.682 40.800 0.042 0.000 0.948 26 D HN 0.141 nan 8.370 nan 0.000 0.472 27 A N -1.159 121.694 122.820 0.055 0.000 2.235 27 A HA 0.441 4.773 4.320 0.019 0.000 0.208 27 A C 1.781 179.412 177.584 0.079 0.000 1.172 27 A CA 1.105 53.174 52.037 0.053 0.000 0.786 27 A CB -0.291 18.726 19.000 0.029 0.000 0.804 27 A HN 0.405 nan 8.150 nan 0.000 0.479 28 G N -1.990 106.874 108.800 0.105 0.000 2.179 28 G HA2 -0.177 3.795 3.960 0.019 0.000 0.220 28 G HA3 -0.177 3.795 3.960 0.019 0.000 0.220 28 G C 0.165 175.149 174.900 0.141 0.000 0.990 28 G CA -0.045 45.122 45.100 0.113 0.000 0.646 28 G HN 0.689 nan 8.290 nan 0.000 0.517 29 V N 0.987 120.998 119.914 0.162 0.000 2.637 29 V HA 0.305 4.436 4.120 0.019 0.000 0.296 29 V C 1.018 177.254 176.094 0.235 0.000 1.046 29 V CA 0.952 63.356 62.300 0.174 0.000 1.066 29 V CB 1.240 33.135 31.823 0.120 0.000 0.968 29 V HN 0.466 nan 8.190 nan 0.000 0.483 30 N N 2.174 121.000 118.700 0.209 0.000 2.234 30 N HA 0.487 5.239 4.740 0.019 0.000 0.227 30 N C 0.149 175.800 175.510 0.235 0.000 1.151 30 N CA 0.238 53.421 53.050 0.221 0.000 0.865 30 N CB 1.113 39.836 38.487 0.393 0.000 1.066 30 N HN 0.871 nan 8.380 nan 0.000 0.515 31 G N 0.364 109.164 108.800 -0.000 0.000 2.473 31 G HA2 0.453 4.424 3.960 0.019 0.000 0.298 31 G HA3 0.453 4.424 3.960 0.019 0.000 0.298 31 G C -2.059 172.265 174.900 -0.961 0.000 1.575 31 G CA -0.798 44.131 45.100 -0.285 0.000 0.846 31 G HN 0.024 nan 8.290 nan 0.000 0.585 32 L N 0.996 121.858 121.223 -0.602 0.000 2.408 32 L HA 0.672 5.023 4.340 0.019 0.000 0.268 32 L C -0.971 175.716 176.870 -0.306 0.000 0.986 32 L CA -1.099 53.416 54.840 -0.541 0.000 0.820 32 L CB 2.340 44.239 42.059 -0.266 0.000 1.303 32 L HN 0.464 nan 8.230 nan 0.000 0.411 33 L N 4.274 125.344 121.223 -0.255 0.000 2.294 33 L HA 0.536 4.887 4.340 0.019 0.000 0.283 33 L C -0.524 176.253 176.870 -0.155 0.000 1.015 33 L CA -0.039 54.743 54.840 -0.096 0.000 0.831 33 L CB 1.034 43.032 42.059 -0.103 0.000 1.217 33 L HN 0.388 nan 8.230 nan 0.000 0.420 34 I N 4.654 125.149 120.570 -0.126 0.000 2.337 34 I HA 0.168 4.350 4.170 0.019 0.000 0.291 34 I C 0.355 176.380 176.117 -0.154 0.000 1.046 34 I CA -0.156 61.074 61.300 -0.116 0.000 1.324 34 I CB 0.842 38.796 38.000 -0.076 0.000 1.409 34 I HN 0.577 nan 8.210 nan 0.000 0.494 35 T N 5.213 119.681 114.554 -0.143 0.000 2.870 35 T HA 0.326 4.688 4.350 0.019 0.000 0.300 35 T C 0.476 175.147 174.700 -0.048 0.000 0.989 35 T CA -0.490 61.513 62.100 -0.162 0.000 1.139 35 T CB 0.903 69.745 68.868 -0.043 0.000 0.920 35 T HN 0.798 nan 8.240 nan 0.000 0.537 36 G N 1.001 109.775 108.800 -0.043 0.000 2.415 36 G HA2 0.492 4.464 3.960 0.019 0.000 0.327 36 G HA3 0.492 4.464 3.960 0.019 0.000 0.327 36 G C 0.688 175.633 174.900 0.075 0.000 1.182 36 G CA -0.749 44.365 45.100 0.023 0.000 0.924 36 G HN 0.737 nan 8.290 nan 0.000 0.470 37 T N -1.580 113.032 114.554 0.095 0.000 3.040 37 T HA 0.246 4.607 4.350 0.019 0.000 0.266 37 T C 0.521 175.311 174.700 0.150 0.000 1.005 37 T CA 0.077 62.259 62.100 0.138 0.000 0.906 37 T CB -0.134 68.783 68.868 0.082 0.000 1.082 37 T HN 0.737 nan 8.240 nan 0.000 0.531 38 N N -0.598 118.175 118.700 0.121 0.000 3.308 38 N HA 0.338 5.090 4.740 0.019 0.000 0.276 38 N C 0.197 175.765 175.510 0.096 0.000 1.533 38 N CA -0.887 52.240 53.050 0.129 0.000 0.878 38 N CB 0.546 39.100 38.487 0.112 0.000 1.566 38 N HN -0.096 nan 8.380 nan 0.000 0.546 39 L N 0.615 121.886 121.223 0.079 0.000 1.989 39 L HA 0.008 4.360 4.340 0.019 0.000 0.211 39 L C 2.374 179.264 176.870 0.032 0.000 1.071 39 L CA 1.958 56.825 54.840 0.045 0.000 0.749 39 L CB -0.723 41.342 42.059 0.010 0.000 0.890 39 L HN 0.728 nan 8.230 nan 0.000 0.431 40 R N -1.192 119.325 120.500 0.029 0.000 2.092 40 R HA -0.098 4.253 4.340 0.019 0.000 0.231 40 R C 1.846 178.161 176.300 0.026 0.000 1.119 40 R CA 1.309 57.422 56.100 0.021 0.000 0.970 40 R CB -0.914 29.397 30.300 0.018 0.000 0.864 40 R HN 0.412 nan 8.270 nan 0.000 0.440 41 E N 1.304 121.526 120.200 0.037 0.000 2.107 41 E HA -0.045 4.316 4.350 0.019 0.000 0.191 41 E C 2.085 178.705 176.600 0.034 0.000 0.982 41 E CA 1.099 57.522 56.400 0.038 0.000 0.809 41 E CB 0.001 29.730 29.700 0.049 0.000 0.756 41 E HN 0.315 nan 8.360 nan 0.000 0.459 42 S N 1.310 117.033 115.700 0.038 0.000 2.383 42 S HA -0.157 4.324 4.470 0.019 0.000 0.227 42 S C 1.964 176.576 174.600 0.020 0.000 1.026 42 S CA 0.969 59.188 58.200 0.032 0.000 0.981 42 S CB -0.090 63.138 63.200 0.047 0.000 0.818 42 S HN 0.297 nan 8.310 nan 0.000 0.472 43 Q N 0.624 120.435 119.800 0.018 0.000 2.046 43 Q HA -0.084 4.268 4.340 0.019 0.000 0.200 43 Q C 2.442 178.446 176.000 0.007 0.000 0.975 43 Q CA 0.974 56.783 55.803 0.010 0.000 0.836 43 Q CB -0.160 28.581 28.738 0.006 0.000 0.896 43 Q HN 0.473 nan 8.270 nan 0.000 0.428 44 Q N 0.139 119.946 119.800 0.011 0.000 2.124 44 Q HA -0.146 4.206 4.340 0.019 0.000 0.202 44 Q C 2.131 178.138 176.000 0.011 0.000 0.977 44 Q CA 1.465 57.275 55.803 0.012 0.000 0.850 44 Q CB -0.325 28.425 28.738 0.020 0.000 0.901 44 Q HN 0.382 nan 8.270 nan 0.000 0.429 45 A N 1.163 123.990 122.820 0.011 0.000 1.902 45 A HA -0.220 4.111 4.320 0.019 0.000 0.217 45 A C 2.119 179.701 177.584 -0.004 0.000 1.181 45 A CA 1.577 53.615 52.037 0.002 0.000 0.623 45 A CB -0.529 18.466 19.000 -0.008 0.000 0.818 45 A HN 0.284 nan 8.150 nan 0.000 0.443 46 Q N 0.182 119.980 119.800 -0.003 0.000 2.119 46 Q HA -0.169 4.183 4.340 0.019 0.000 0.201 46 Q C 1.872 177.860 176.000 -0.020 0.000 0.972 46 Q CA 1.887 57.685 55.803 -0.008 0.000 0.847 46 Q CB -0.196 28.542 28.738 -0.000 0.000 0.903 46 Q HN 0.726 nan 8.270 nan 0.000 0.433 47 K N 0.035 120.425 120.400 -0.018 0.000 2.097 47 K HA -0.050 4.282 4.320 0.019 0.000 0.205 47 K C 2.292 178.869 176.600 -0.039 0.000 1.050 47 K CA 0.909 57.176 56.287 -0.032 0.000 0.938 47 K CB -0.036 32.448 32.500 -0.027 0.000 0.718 47 K HN 0.220 nan 8.250 nan 0.000 0.442 48 L N 0.301 121.522 121.223 -0.004 0.000 2.093 48 L HA -0.128 4.223 4.340 0.019 0.000 0.208 48 L C 2.518 179.431 176.870 0.072 0.000 1.085 48 L CA 0.866 55.738 54.840 0.053 0.000 0.755 48 L CB -0.507 41.610 42.059 0.097 0.000 0.904 48 L HN 0.197 nan 8.230 nan 0.000 0.435 49 A N 0.041 122.862 122.820 0.001 0.000 1.969 49 A HA -0.214 4.117 4.320 0.019 0.000 0.218 49 A C 2.409 179.928 177.584 -0.108 0.000 1.169 49 A CA 1.455 53.458 52.037 -0.057 0.000 0.635 49 A CB -0.454 18.496 19.000 -0.084 0.000 0.810 49 A HN 0.327 nan 8.150 nan 0.000 0.445 50 R N -0.630 119.813 120.500 -0.094 0.000 2.153 50 R HA -0.062 4.289 4.340 0.019 0.000 0.218 50 R C 2.258 178.477 176.300 -0.135 0.000 1.072 50 R CA 1.300 57.333 56.100 -0.112 0.000 0.990 50 R CB -0.191 30.058 30.300 -0.084 0.000 0.889 50 R HN 0.717 nan 8.270 nan 0.000 0.452 51 Q N -0.786 118.910 119.800 -0.173 0.000 2.137 51 Q HA -0.075 4.276 4.340 0.019 0.000 0.198 51 Q C -0.544 175.222 176.000 -0.391 0.000 0.960 51 Q CA 0.931 56.537 55.803 -0.328 0.000 0.847 51 Q CB 0.211 28.653 28.738 -0.493 0.000 0.915 51 Q HN 0.244 nan 8.270 nan 0.000 0.448 52 Y N 0.458 120.705 120.300 -0.088 0.000 2.420 52 Y HA 0.286 4.847 4.550 0.019 0.000 0.334 52 Y C 0.338 176.186 175.900 -0.086 0.000 1.094 52 Y CA -0.983 57.082 58.100 -0.058 0.000 1.126 52 Y CB 1.582 40.015 38.460 -0.045 0.000 1.217 52 Y HN 0.021 nan 8.280 nan 0.000 0.462 53 S N 0.043 115.831 115.700 0.145 0.000 2.593 53 S HA 0.196 4.678 4.470 0.019 0.000 0.269 53 S C 0.413 174.956 174.600 -0.095 0.000 1.334 53 S CA -0.151 58.031 58.200 -0.030 0.000 1.015 53 S CB 0.546 63.722 63.200 -0.040 0.000 0.912 53 S HN 0.819 nan 8.310 nan 0.000 0.541 54 S N -0.717 114.794 115.700 -0.314 0.000 3.581 54 S HA -0.152 4.330 4.470 0.019 0.000 0.354 54 S C -0.032 174.377 174.600 -0.319 0.000 1.059 54 S CA 0.637 58.630 58.200 -0.345 0.000 1.060 54 S CB -2.406 60.579 63.200 -0.358 0.000 0.908 54 S HN 0.867 nan 8.310 nan 0.000 0.475 55 C N 1.508 120.412 119.300 -0.660 0.000 2.547 55 C HA 0.764 5.235 4.460 0.019 0.000 0.313 55 C C 0.132 174.798 174.990 -0.541 0.000 1.191 55 C CA -0.760 58.055 59.018 -0.338 0.000 1.474 55 C CB 1.181 28.843 27.740 -0.131 0.000 2.081 55 C HN 0.740 nan 8.230 nan 0.000 0.476 56 W N 0.916 122.195 121.300 -0.035 0.000 3.017 56 W HA 0.685 5.354 4.660 0.015 0.000 0.341 56 W C -0.024 176.429 176.519 -0.110 0.000 1.180 56 W CA -0.498 56.817 57.345 -0.051 0.000 1.097 56 W CB 1.815 31.245 29.460 -0.048 0.000 1.468 56 W HN 0.725 nan 8.180 nan 0.000 0.584 57 S N -0.511 115.251 115.700 0.103 0.000 2.685 57 S HA 0.718 5.199 4.470 0.019 0.000 0.282 57 S C -0.582 173.974 174.600 -0.073 0.000 1.159 57 S CA -0.604 57.579 58.200 -0.029 0.000 0.833 57 S CB 1.967 65.155 63.200 -0.020 0.000 1.151 57 S HN 0.408 nan 8.310 nan 0.000 0.485 58 T N -1.953 112.521 114.554 -0.134 0.000 2.950 58 T HA 0.857 5.218 4.350 0.019 0.000 0.288 58 T C -0.425 174.258 174.700 -0.028 0.000 1.035 58 T CA -0.694 61.335 62.100 -0.118 0.000 1.028 58 T CB 1.366 70.071 68.868 -0.271 0.000 1.109 58 T HN 1.644 nan 8.240 nan 0.000 0.514 59 A N 0.559 123.396 122.820 0.028 0.000 2.375 59 A HA 0.939 5.271 4.320 0.019 0.000 0.295 59 A C 0.133 177.782 177.584 0.110 0.000 1.066 59 A CA -0.180 51.895 52.037 0.063 0.000 0.722 59 A CB 1.040 20.078 19.000 0.063 0.000 1.206 59 A HN 1.754 nan 8.150 nan 0.000 0.435 60 G N -0.484 108.398 108.800 0.138 0.000 2.340 60 G HA2 0.566 4.538 3.960 0.019 0.000 0.299 60 G HA3 0.566 4.538 3.960 0.019 0.000 0.299 60 G C -1.917 173.119 174.900 0.227 0.000 1.291 60 G CA -0.048 45.172 45.100 0.199 0.000 0.841 60 G HN 1.314 nan 8.290 nan 0.000 0.500 61 V N 1.314 121.387 119.914 0.264 0.000 2.482 61 V HA 0.415 4.546 4.120 0.019 0.000 0.295 61 V C -0.054 176.164 176.094 0.207 0.000 1.026 61 V CA -0.929 61.535 62.300 0.275 0.000 0.856 61 V CB 1.261 33.340 31.823 0.426 0.000 1.001 61 V HN 0.885 nan 8.190 nan 0.000 0.424 62 H N 8.050 127.170 119.070 0.084 0.000 2.771 62 H HA 0.156 4.723 4.556 0.019 0.000 0.364 62 H C -1.557 173.771 175.328 -0.000 0.000 1.133 62 H CA -1.154 54.884 56.048 -0.016 0.000 1.423 62 H CB 2.173 31.886 29.762 -0.082 0.000 1.425 62 H HN 0.342 nan 8.280 nan 0.000 0.606 63 P HA -0.178 nan 4.420 nan 0.000 0.219 63 P C 0.968 178.470 177.300 0.338 0.000 1.146 63 P CA 1.322 64.445 63.100 0.039 0.000 0.808 63 P CB 0.218 31.854 31.700 -0.106 0.000 0.779 64 H N 0.218 119.577 119.070 0.481 0.000 2.387 64 H HA -0.067 4.501 4.556 0.019 0.000 0.299 64 H C 1.113 176.611 175.328 0.283 0.000 1.099 64 H CA 1.155 57.450 56.048 0.413 0.000 1.315 64 H CB -0.786 29.201 29.762 0.376 0.000 1.380 64 H HN 0.188 nan 8.280 nan 0.000 0.513 65 D N -0.687 119.933 120.400 0.366 0.000 2.368 65 D HA 0.011 4.663 4.640 0.019 0.000 0.218 65 D C 1.625 178.074 176.300 0.247 0.000 1.112 65 D CA 0.332 54.481 54.000 0.249 0.000 0.834 65 D CB -0.004 40.917 40.800 0.201 0.000 0.953 65 D HN 0.329 nan 8.370 nan 0.000 0.505 66 S N -0.138 115.715 115.700 0.255 0.000 2.469 66 S HA -0.177 4.304 4.470 0.019 0.000 0.238 66 S C 1.968 176.722 174.600 0.257 0.000 0.998 66 S CA 1.042 59.391 58.200 0.248 0.000 0.957 66 S CB -0.395 62.906 63.200 0.168 0.000 0.764 66 S HN 0.205 nan 8.310 nan 0.000 0.514 67 S N 1.248 117.076 115.700 0.213 0.000 2.474 67 S HA -0.042 4.439 4.470 0.019 0.000 0.235 67 S C 1.613 176.317 174.600 0.174 0.000 0.997 67 S CA 0.463 58.769 58.200 0.178 0.000 0.949 67 S CB -0.406 62.879 63.200 0.141 0.000 0.766 67 S HN 0.466 nan 8.310 nan 0.000 0.517 68 Q N -0.155 119.758 119.800 0.187 0.000 2.403 68 Q HA 0.162 4.514 4.340 0.019 0.000 0.203 68 Q C 0.123 176.213 176.000 0.150 0.000 0.932 68 Q CA -0.163 55.724 55.803 0.140 0.000 0.945 68 Q CB -0.266 28.538 28.738 0.111 0.000 1.045 68 Q HN 0.746 nan 8.270 nan 0.000 0.511 69 W N 2.791 124.129 121.300 0.062 0.000 2.381 69 W HA 0.083 4.754 4.660 0.019 0.000 0.321 69 W C -0.545 176.001 176.519 0.045 0.000 1.407 69 W CA 0.736 58.115 57.345 0.056 0.000 1.274 69 W CB 0.323 29.821 29.460 0.064 0.000 1.310 69 W HN 0.134 nan 8.180 nan 0.000 0.551 70 Q N 3.040 122.544 119.800 -0.494 0.000 2.605 70 Q HA 0.442 4.794 4.340 0.019 0.000 0.296 70 Q C 0.789 176.519 176.000 -0.450 0.000 1.056 70 Q CA -0.493 55.136 55.803 -0.290 0.000 0.778 70 Q CB 1.629 30.270 28.738 -0.161 0.000 1.497 70 Q HN 0.429 nan 8.270 nan 0.000 0.443 71 A N 0.439 123.140 122.820 -0.199 0.000 1.933 71 A HA -0.131 4.201 4.320 0.019 0.000 0.218 71 A C 1.930 179.394 177.584 -0.201 0.000 1.175 71 A CA 2.168 54.115 52.037 -0.151 0.000 0.628 71 A CB -0.945 18.024 19.000 -0.051 0.000 0.814 71 A HN 0.743 nan 8.150 nan 0.000 0.444 72 A N -0.999 121.709 122.820 -0.187 0.000 2.015 72 A HA -0.040 4.292 4.320 0.019 0.000 0.219 72 A C 2.230 179.672 177.584 -0.235 0.000 1.163 72 A CA 2.121 54.060 52.037 -0.163 0.000 0.646 72 A CB -1.057 17.873 19.000 -0.117 0.000 0.806 72 A HN 0.444 nan 8.150 nan 0.000 0.448 73 T N -0.516 113.799 114.554 -0.398 0.000 2.777 73 T HA -0.139 4.223 4.350 0.019 0.000 0.266 73 T C 1.833 176.209 174.700 -0.541 0.000 1.040 73 T CA 1.384 63.175 62.100 -0.516 0.000 1.141 73 T CB -0.206 68.159 68.868 -0.838 0.000 0.868 73 T HN 0.718 nan 8.240 nan 0.000 0.444 74 E N 1.164 120.983 120.200 -0.635 0.000 2.058 74 E HA -0.221 4.140 4.350 0.019 0.000 0.194 74 E C 2.114 178.657 176.600 -0.096 0.000 0.997 74 E CA 1.344 57.580 56.400 -0.275 0.000 0.801 74 E CB -0.018 29.642 29.700 -0.067 0.000 0.746 74 E HN 0.582 nan 8.360 nan 0.000 0.450 75 E N 0.009 120.147 120.200 -0.104 0.000 2.051 75 E HA -0.200 4.161 4.350 0.019 0.000 0.192 75 E C 2.089 178.663 176.600 -0.043 0.000 0.991 75 E CA 0.887 57.257 56.400 -0.050 0.000 0.799 75 E CB -0.172 29.498 29.700 -0.050 0.000 0.748 75 E HN 0.361 nan 8.360 nan 0.000 0.449 76 A N 1.107 123.884 122.820 -0.072 0.000 1.933 76 A HA -0.178 4.153 4.320 0.019 0.000 0.218 76 A C 2.160 179.733 177.584 -0.018 0.000 1.175 76 A CA 1.154 53.162 52.037 -0.048 0.000 0.628 76 A CB -0.540 18.420 19.000 -0.067 0.000 0.814 76 A HN 0.133 nan 8.150 nan 0.000 0.444 77 I N -0.430 120.132 120.570 -0.014 0.000 2.252 77 I HA -0.214 3.968 4.170 0.019 0.000 0.245 77 I C 2.260 178.409 176.117 0.053 0.000 1.102 77 I CA 1.025 62.352 61.300 0.045 0.000 1.385 77 I CB -0.215 37.851 38.000 0.111 0.000 1.064 77 I HN 0.301 nan 8.210 nan 0.000 0.414 78 I N 0.481 121.079 120.570 0.045 0.000 2.179 78 I HA -0.317 3.865 4.170 0.019 0.000 0.242 78 I C 2.622 178.759 176.117 0.034 0.000 1.088 78 I CA 1.623 62.951 61.300 0.046 0.000 1.357 78 I CB -0.395 37.630 38.000 0.041 0.000 1.051 78 I HN 0.311 nan 8.210 nan 0.000 0.409 79 E N 1.393 121.605 120.200 0.021 0.000 2.085 79 E HA -0.242 4.119 4.350 0.019 0.000 0.194 79 E C 2.393 179.006 176.600 0.022 0.000 0.994 79 E CA 1.244 57.654 56.400 0.017 0.000 0.801 79 E CB -0.062 29.641 29.700 0.005 0.000 0.743 79 E HN 0.437 nan 8.360 nan 0.000 0.453 80 L N 0.275 121.512 121.223 0.024 0.000 2.083 80 L HA -0.154 4.197 4.340 0.019 0.000 0.209 80 L C 2.563 179.456 176.870 0.039 0.000 1.083 80 L CA 1.041 55.898 54.840 0.028 0.000 0.752 80 L CB -0.376 41.701 42.059 0.030 0.000 0.899 80 L HN 0.271 nan 8.230 nan 0.000 0.433 81 A N -0.445 122.403 122.820 0.047 0.000 2.070 81 A HA -0.107 4.224 4.320 0.019 0.000 0.220 81 A C 2.369 179.986 177.584 0.055 0.000 1.159 81 A CA 1.405 53.476 52.037 0.057 0.000 0.656 81 A CB -0.483 18.555 19.000 0.063 0.000 0.800 81 A HN 0.440 nan 8.150 nan 0.000 0.453 82 A N -1.032 121.815 122.820 0.045 0.000 2.066 82 A HA 0.039 4.371 4.320 0.019 0.000 0.218 82 A C 1.147 178.758 177.584 0.045 0.000 1.157 82 A CA 0.272 52.334 52.037 0.043 0.000 0.670 82 A CB -0.180 18.840 19.000 0.033 0.000 0.804 82 A HN 0.502 nan 8.150 nan 0.000 0.453 83 Q N -0.268 119.558 119.800 0.042 0.000 2.361 83 Q HA 0.092 4.444 4.340 0.019 0.000 0.276 83 Q C -1.680 174.358 176.000 0.064 0.000 1.022 83 Q CA -1.439 54.389 55.803 0.041 0.000 0.898 83 Q CB 0.158 28.914 28.738 0.030 0.000 1.246 83 Q HN 0.170 nan 8.270 nan 0.000 0.410 84 P HA -0.176 nan 4.420 nan 0.000 0.216 84 P C 0.551 177.951 177.300 0.167 0.000 1.150 84 P CA 1.302 64.466 63.100 0.108 0.000 0.837 84 P CB 0.409 32.157 31.700 0.081 0.000 0.786 85 E N -0.961 119.298 120.200 0.099 0.000 2.153 85 E HA -0.059 4.303 4.350 0.019 0.000 0.194 85 E C 0.374 177.087 176.600 0.188 0.000 0.988 85 E CA 0.543 57.004 56.400 0.100 0.000 0.811 85 E CB -0.609 29.079 29.700 -0.020 0.000 0.746 85 E HN 0.060 nan 8.360 nan 0.000 0.466 86 V N 2.105 122.094 119.914 0.125 0.000 2.389 86 V HA 0.029 4.160 4.120 0.019 0.000 0.264 86 V C 0.926 177.087 176.094 0.111 0.000 1.049 86 V CA -0.024 62.334 62.300 0.097 0.000 0.932 86 V CB 1.067 32.928 31.823 0.063 0.000 1.011 86 V HN 0.156 nan 8.190 nan 0.000 0.475 87 V N 1.673 121.643 119.914 0.093 0.000 3.528 87 V HA 0.810 4.942 4.120 0.019 0.000 0.294 87 V C 0.510 176.690 176.094 0.143 0.000 1.404 87 V CA 0.478 62.834 62.300 0.093 0.000 1.065 87 V CB 0.137 31.966 31.823 0.011 0.000 0.904 87 V HN 0.828 nan 8.190 nan 0.000 0.435 88 A N 0.437 123.321 122.820 0.106 0.000 2.574 88 A HA 0.798 5.130 4.320 0.019 0.000 0.297 88 A C -1.211 176.447 177.584 0.124 0.000 1.062 88 A CA -0.522 51.619 52.037 0.174 0.000 0.686 88 A CB 1.648 20.814 19.000 0.277 0.000 1.285 88 A HN 0.090 nan 8.150 nan 0.000 0.403 89 I N 1.725 122.384 120.570 0.148 0.000 2.331 89 I HA 0.680 4.861 4.170 0.019 0.000 0.292 89 I C 0.900 177.125 176.117 0.181 0.000 0.998 89 I CA 0.970 62.349 61.300 0.133 0.000 1.267 89 I CB 0.278 38.339 38.000 0.100 0.000 1.386 89 I HN 1.276 nan 8.210 nan 0.000 0.476 90 G N 5.779 114.683 108.800 0.173 0.000 2.346 90 G HA2 -0.057 3.915 3.960 0.019 0.000 0.294 90 G HA3 -0.057 3.915 3.960 0.019 0.000 0.294 90 G C -0.892 174.117 174.900 0.182 0.000 1.294 90 G CA -0.903 44.331 45.100 0.224 0.000 0.962 90 G HN 0.569 nan 8.290 nan 0.000 0.508 91 E N -0.387 119.956 120.200 0.238 0.000 2.417 91 E HA 0.419 4.780 4.350 0.019 0.000 0.261 91 E C 0.595 177.296 176.600 0.169 0.000 1.000 91 E CA 0.309 56.907 56.400 0.329 0.000 0.919 91 E CB -0.005 29.912 29.700 0.362 0.000 0.955 91 E HN 0.992 nan 8.360 nan 0.000 0.455 92 C N 2.048 121.424 119.300 0.126 0.000 3.154 92 C HA 1.045 5.517 4.460 0.019 0.000 0.312 92 C C 0.513 175.423 174.990 -0.133 0.000 1.349 92 C CA 0.211 59.250 59.018 0.035 0.000 1.518 92 C CB 0.868 28.716 27.740 0.181 0.000 1.934 92 C HN 0.927 nan 8.230 nan 0.000 0.462 93 G N 0.240 108.777 108.800 -0.438 0.000 2.347 93 G HA2 0.396 4.368 3.960 0.019 0.000 0.224 93 G HA3 0.396 4.368 3.960 0.019 0.000 0.224 93 G C -2.105 172.329 174.900 -0.778 0.000 1.318 93 G CA -0.323 44.236 45.100 -0.901 0.000 1.016 93 G HN 1.151 nan 8.290 nan 0.000 0.469 94 L N 0.452 121.315 121.223 -0.600 0.000 2.409 94 L HA 0.694 5.045 4.340 0.019 0.000 0.262 94 L C -1.649 174.966 176.870 -0.425 0.000 0.992 94 L CA -0.829 53.709 54.840 -0.503 0.000 0.817 94 L CB 2.579 44.223 42.059 -0.692 0.000 1.350 94 L HN 0.611 nan 8.230 nan 0.000 0.411 95 D N 1.612 121.875 120.400 -0.227 0.000 2.336 95 D HA 0.249 4.900 4.640 0.019 0.000 0.248 95 D C -0.556 175.837 176.300 0.155 0.000 1.326 95 D CA -0.290 53.679 54.000 -0.051 0.000 0.973 95 D CB 1.046 41.978 40.800 0.220 0.000 1.255 95 D HN 0.198 nan 8.370 nan 0.000 0.558 96 F N 2.082 121.996 119.950 -0.060 0.000 2.645 96 F HA 0.181 4.719 4.527 0.020 0.000 0.300 96 F C 1.806 177.562 175.800 -0.074 0.000 1.115 96 F CA -0.327 57.641 58.000 -0.054 0.000 1.355 96 F CB -0.505 38.470 39.000 -0.041 0.000 1.026 96 F HN 0.393 nan 8.300 nan 0.000 0.536 97 N N 0.470 119.214 118.700 0.073 0.000 2.420 97 N HA -0.062 4.689 4.740 0.019 0.000 0.185 97 N C 1.955 177.400 175.510 -0.108 0.000 1.033 97 N CA 0.569 53.608 53.050 -0.019 0.000 0.879 97 N CB 0.390 38.849 38.487 -0.047 0.000 1.071 97 N HN 0.012 nan 8.380 nan 0.000 0.437 98 R N 1.212 121.577 120.500 -0.224 0.000 2.075 98 R HA 0.114 4.465 4.340 0.019 0.000 0.226 98 R C 0.121 176.098 176.300 -0.538 0.000 1.114 98 R CA 0.198 55.920 56.100 -0.630 0.000 0.972 98 R CB -1.222 28.296 30.300 -1.304 0.000 0.869 98 R HN 0.345 nan 8.270 nan 0.000 0.437 99 N N 0.821 119.379 118.700 -0.236 0.000 2.714 99 N HA -0.181 4.571 4.740 0.019 0.000 0.252 99 N C 0.063 175.600 175.510 0.045 0.000 1.014 99 N CA 0.666 53.694 53.050 -0.037 0.000 0.735 99 N CB -1.160 37.317 38.487 -0.016 0.000 0.924 99 N HN 0.127 nan 8.380 nan 0.000 0.540 100 F N -0.113 119.856 119.950 0.032 0.000 2.502 100 F HA 0.064 4.602 4.527 0.019 0.000 0.298 100 F C 1.477 177.311 175.800 0.057 0.000 1.111 100 F CA 0.351 58.346 58.000 -0.009 0.000 1.445 100 F CB 0.229 39.157 39.000 -0.120 0.000 1.081 100 F HN -0.103 nan 8.300 nan 0.000 0.558 101 S N -1.370 114.494 115.700 0.274 0.000 2.570 101 S HA 0.438 4.919 4.470 0.019 0.000 0.286 101 S C -0.033 174.663 174.600 0.160 0.000 1.099 101 S CA -0.923 57.399 58.200 0.205 0.000 0.913 101 S CB 1.842 65.175 63.200 0.222 0.000 1.085 101 S HN 0.163 nan 8.310 nan 0.000 0.480 102 T N 0.085 114.710 114.554 0.117 0.000 2.860 102 T HA 0.276 4.637 4.350 0.019 0.000 0.299 102 T C -2.136 172.616 174.700 0.087 0.000 1.045 102 T CA -1.233 60.910 62.100 0.071 0.000 1.071 102 T CB 0.195 69.091 68.868 0.047 0.000 0.985 102 T HN 0.181 nan 8.240 nan 0.000 0.537 103 P HA -0.112 nan 4.420 nan 0.000 0.216 103 P C 1.445 178.813 177.300 0.113 0.000 1.150 103 P CA 1.086 64.207 63.100 0.035 0.000 0.843 103 P CB 0.094 31.599 31.700 -0.324 0.000 0.787 104 E N -0.013 120.223 120.200 0.059 0.000 2.072 104 E HA -0.217 4.144 4.350 0.019 0.000 0.191 104 E C 1.790 178.444 176.600 0.089 0.000 0.985 104 E CA 1.091 57.533 56.400 0.069 0.000 0.801 104 E CB -0.184 29.544 29.700 0.047 0.000 0.750 104 E HN 0.278 nan 8.360 nan 0.000 0.452 105 E N 0.143 120.403 120.200 0.100 0.000 2.106 105 E HA -0.196 4.165 4.350 0.019 0.000 0.192 105 E C 2.279 178.947 176.600 0.113 0.000 0.984 105 E CA 1.001 57.470 56.400 0.115 0.000 0.806 105 E CB 0.024 29.803 29.700 0.132 0.000 0.750 105 E HN 0.336 nan 8.360 nan 0.000 0.458 106 Q N 0.604 120.491 119.800 0.145 0.000 2.050 106 Q HA -0.189 4.162 4.340 0.019 0.000 0.202 106 Q C 2.065 178.140 176.000 0.126 0.000 0.980 106 Q CA 1.237 57.128 55.803 0.147 0.000 0.840 106 Q CB -0.045 28.831 28.738 0.229 0.000 0.898 106 Q HN 0.336 nan 8.270 nan 0.000 0.424 107 E N 0.509 120.804 120.200 0.159 0.000 2.077 107 E HA -0.211 4.150 4.350 0.019 0.000 0.193 107 E C 2.063 178.685 176.600 0.037 0.000 0.989 107 E CA 0.739 57.229 56.400 0.150 0.000 0.800 107 E CB -0.137 29.655 29.700 0.154 0.000 0.746 107 E HN 0.224 nan 8.360 nan 0.000 0.452 108 R N 1.039 121.538 120.500 -0.001 0.000 2.080 108 R HA -0.162 4.190 4.340 0.019 0.000 0.236 108 R C 2.308 178.416 176.300 -0.321 0.000 1.137 108 R CA 1.561 57.609 56.100 -0.087 0.000 0.943 108 R CB -0.279 30.016 30.300 -0.008 0.000 0.846 108 R HN 0.133 nan 8.270 nan 0.000 0.431 109 A N 0.502 123.092 122.820 -0.385 0.000 1.902 109 A HA -0.180 4.152 4.320 0.019 0.000 0.217 109 A C 2.014 179.249 177.584 -0.581 0.000 1.181 109 A CA 1.280 52.824 52.037 -0.822 0.000 0.623 109 A CB -0.813 17.947 19.000 -0.401 0.000 0.818 109 A HN 0.547 nan 8.150 nan 0.000 0.443 110 F N 0.836 120.550 119.950 -0.394 0.000 2.102 110 F HA -0.119 4.419 4.527 0.018 0.000 0.298 110 F C 2.294 177.864 175.800 -0.384 0.000 1.105 110 F CA 1.676 59.489 58.000 -0.310 0.000 1.239 110 F CB -0.686 38.210 39.000 -0.174 0.000 0.991 110 F HN 0.024 nan 8.300 nan 0.000 0.474 111 V N 0.588 120.229 119.914 -0.456 0.000 2.343 111 V HA -0.273 3.858 4.120 0.019 0.000 0.247 111 V C 2.777 178.528 176.094 -0.573 0.000 1.051 111 V CA 1.722 63.662 62.300 -0.600 0.000 1.036 111 V CB -1.590 30.059 31.823 -0.290 0.000 0.654 111 V HN 0.464 nan 8.190 nan 0.000 0.451 112 A N -0.939 121.603 122.820 -0.462 0.000 1.972 112 A HA -0.282 4.050 4.320 0.019 0.000 0.219 112 A C 2.170 179.555 177.584 -0.332 0.000 1.169 112 A CA 1.908 53.737 52.037 -0.346 0.000 0.635 112 A CB -0.397 18.377 19.000 -0.375 0.000 0.810 112 A HN 0.636 nan 8.150 nan 0.000 0.446 113 Q N -1.106 118.430 119.800 -0.439 0.000 2.137 113 Q HA -0.037 4.314 4.340 0.019 0.000 0.198 113 Q C 1.844 177.646 176.000 -0.329 0.000 0.960 113 Q CA 0.884 56.532 55.803 -0.259 0.000 0.847 113 Q CB -0.212 28.429 28.738 -0.161 0.000 0.915 113 Q HN 0.495 nan 8.270 nan 0.000 0.448 114 L N 0.650 121.501 121.223 -0.620 0.000 2.042 114 L HA -0.199 4.153 4.340 0.019 0.000 0.210 114 L C 2.333 178.733 176.870 -0.784 0.000 1.076 114 L CA 1.757 56.099 54.840 -0.832 0.000 0.749 114 L CB -0.688 40.447 42.059 -1.540 0.000 0.893 114 L HN 0.135 nan 8.230 nan 0.000 0.432 115 R N -0.555 119.445 120.500 -0.833 0.000 2.081 115 R HA -0.156 4.195 4.340 0.019 0.000 0.235 115 R C 2.179 178.406 176.300 -0.121 0.000 1.131 115 R CA 1.217 57.058 56.100 -0.432 0.000 0.960 115 R CB -0.055 30.093 30.300 -0.255 0.000 0.856 115 R HN 0.181 nan 8.270 nan 0.000 0.436 116 I N 0.923 121.435 120.570 -0.098 0.000 2.179 116 I HA -0.198 3.983 4.170 0.019 0.000 0.242 116 I C 2.477 178.597 176.117 0.006 0.000 1.088 116 I CA 1.538 62.841 61.300 0.004 0.000 1.357 116 I CB -1.572 36.462 38.000 0.056 0.000 1.051 116 I HN 0.254 nan 8.210 nan 0.000 0.409 117 A N 0.664 123.464 122.820 -0.032 0.000 1.933 117 A HA -0.075 4.257 4.320 0.019 0.000 0.218 117 A C 2.551 180.152 177.584 0.029 0.000 1.175 117 A CA 1.876 53.914 52.037 0.002 0.000 0.628 117 A CB -0.701 18.289 19.000 -0.017 0.000 0.814 117 A HN 0.414 nan 8.150 nan 0.000 0.444 118 A N 0.020 122.864 122.820 0.040 0.000 1.873 118 A HA -0.133 4.198 4.320 0.019 0.000 0.215 118 A C 1.779 179.419 177.584 0.094 0.000 1.186 118 A CA 1.786 53.893 52.037 0.117 0.000 0.616 118 A CB -0.574 18.592 19.000 0.276 0.000 0.823 118 A HN 0.417 nan 8.150 nan 0.000 0.442 119 D N 0.064 120.515 120.400 0.084 0.000 2.123 119 D HA -0.108 4.543 4.640 0.019 0.000 0.196 119 D C 1.666 177.999 176.300 0.056 0.000 0.992 119 D CA 1.095 55.137 54.000 0.070 0.000 0.833 119 D CB -0.228 40.612 40.800 0.065 0.000 0.954 119 D HN 0.437 nan 8.370 nan 0.000 0.455 120 L N -0.121 121.134 121.223 0.052 0.000 2.567 120 L HA 0.102 4.453 4.340 0.019 0.000 0.225 120 L C 0.499 177.397 176.870 0.047 0.000 1.119 120 L CA -0.035 54.834 54.840 0.049 0.000 0.871 120 L CB -0.317 41.773 42.059 0.051 0.000 1.036 120 L HN 0.128 nan 8.230 nan 0.000 0.459 121 N N 1.253 119.982 118.700 0.048 0.000 2.727 121 N HA -0.189 4.562 4.740 0.019 0.000 0.251 121 N C -0.447 175.087 175.510 0.041 0.000 1.040 121 N CA 0.145 53.220 53.050 0.043 0.000 0.712 121 N CB -0.380 38.128 38.487 0.035 0.000 0.912 121 N HN 0.304 nan 8.380 nan 0.000 0.545 122 M N 0.650 120.279 119.600 0.048 0.000 2.591 122 M HA 0.546 5.037 4.480 0.019 0.000 0.306 122 M C -2.320 174.013 176.300 0.055 0.000 1.190 122 M CA -1.765 53.570 55.300 0.057 0.000 0.889 122 M CB 2.171 34.816 32.600 0.075 0.000 1.728 122 M HN -0.007 nan 8.290 nan 0.000 0.458 123 P HA 0.264 nan 4.420 nan 0.000 0.276 123 P C -1.151 176.222 177.300 0.120 0.000 1.252 123 P CA -0.430 62.694 63.100 0.040 0.000 0.802 123 P CB 0.820 32.470 31.700 -0.082 0.000 1.035 124 V N -1.256 118.735 119.914 0.127 0.000 2.581 124 V HA 0.570 4.702 4.120 0.019 0.000 0.303 124 V C -0.713 175.552 176.094 0.286 0.000 1.041 124 V CA -0.942 61.472 62.300 0.189 0.000 0.907 124 V CB 1.306 33.211 31.823 0.137 0.000 0.994 124 V HN 0.387 nan 8.190 nan 0.000 0.442 125 F N 5.454 125.495 119.950 0.153 0.000 2.361 125 F HA 0.814 5.351 4.527 0.017 0.000 0.364 125 F C -0.160 175.734 175.800 0.158 0.000 1.117 125 F CA -0.729 57.360 58.000 0.149 0.000 1.071 125 F CB 1.325 40.380 39.000 0.093 0.000 1.188 125 F HN 0.579 nan 8.300 nan 0.000 0.464 126 M N 4.947 124.548 119.600 0.002 0.000 2.664 126 M HA 0.387 4.878 4.480 0.019 0.000 0.314 126 M C -1.445 174.894 176.300 0.064 0.000 1.200 126 M CA -0.977 54.382 55.300 0.098 0.000 0.916 126 M CB 2.328 35.095 32.600 0.278 0.000 1.717 126 M HN 0.648 nan 8.290 nan 0.000 0.470 127 H N -0.111 118.854 119.070 -0.175 0.000 2.600 127 H HA 0.656 5.224 4.556 0.019 0.000 0.357 127 H C -1.998 172.982 175.328 -0.580 0.000 1.106 127 H CA -0.695 55.162 56.048 -0.319 0.000 1.193 127 H CB 1.806 31.375 29.762 -0.323 0.000 1.594 127 H HN 0.832 nan 8.280 nan 0.000 0.526 128 C N 6.533 125.179 119.300 -1.090 0.000 2.551 128 C HA 0.643 5.114 4.460 0.019 0.000 0.332 128 C C -1.393 173.028 174.990 -0.948 0.000 1.139 128 C CA -0.556 57.779 59.018 -1.138 0.000 1.328 128 C CB 0.278 27.126 27.740 -1.487 0.000 1.903 128 C HN 1.033 nan 8.230 nan 0.000 0.459 129 R N 4.487 124.540 120.500 -0.744 0.000 2.502 129 R HA 0.365 4.716 4.340 0.019 0.000 0.298 129 R C -0.574 175.541 176.300 -0.309 0.000 1.018 129 R CA -0.157 55.650 56.100 -0.488 0.000 0.899 129 R CB 0.696 30.770 30.300 -0.376 0.000 1.181 129 R HN 0.891 nan 8.270 nan 0.000 0.444 130 D N 2.737 122.998 120.400 -0.231 0.000 2.751 130 D HA -0.214 4.437 4.640 0.019 0.000 0.233 130 D C -0.247 176.009 176.300 -0.073 0.000 1.149 130 D CA 1.527 55.465 54.000 -0.104 0.000 0.682 130 D CB -0.729 40.052 40.800 -0.032 0.000 1.068 130 D HN 0.644 nan 8.370 nan 0.000 0.429 131 A N -1.178 121.522 122.820 -0.199 0.000 2.596 131 A HA 0.197 4.528 4.320 0.019 0.000 0.276 131 A C 1.198 178.718 177.584 -0.107 0.000 0.962 131 A CA 0.499 52.380 52.037 -0.261 0.000 1.010 131 A CB 0.167 18.645 19.000 -0.870 0.000 1.220 131 A HN 0.281 nan 8.150 nan 0.000 0.549 132 H N 0.915 119.915 119.070 -0.116 0.000 2.289 132 H HA -0.226 4.341 4.556 0.019 0.000 0.294 132 H C 1.820 177.214 175.328 0.110 0.000 1.095 132 H CA 2.785 58.834 56.048 0.001 0.000 1.256 132 H CB 0.208 29.965 29.762 -0.008 0.000 1.359 132 H HN 0.479 nan 8.280 nan 0.000 0.487 133 E N -0.331 119.910 120.200 0.068 0.000 2.023 133 E HA -0.182 4.180 4.350 0.019 0.000 0.196 133 E C 2.472 179.083 176.600 0.019 0.000 1.003 133 E CA 1.457 57.877 56.400 0.032 0.000 0.809 133 E CB -0.179 29.581 29.700 0.100 0.000 0.755 133 E HN 0.252 nan 8.360 nan 0.000 0.449 134 R N -0.481 120.070 120.500 0.085 0.000 2.075 134 R HA -0.085 4.266 4.340 0.019 0.000 0.232 134 R C 2.128 178.487 176.300 0.099 0.000 1.126 134 R CA 1.270 57.440 56.100 0.117 0.000 0.963 134 R CB -0.975 29.470 30.300 0.241 0.000 0.858 134 R HN 0.271 nan 8.270 nan 0.000 0.435 135 F N 0.147 120.028 119.950 -0.115 0.000 2.065 135 F HA -0.257 4.281 4.527 0.018 0.000 0.298 135 F C 1.817 177.588 175.800 -0.049 0.000 1.112 135 F CA 1.839 59.781 58.000 -0.096 0.000 1.212 135 F CB -0.199 38.665 39.000 -0.227 0.000 0.975 135 F HN 0.002 nan 8.300 nan 0.000 0.476 136 M N -0.245 119.270 119.600 -0.142 0.000 2.175 136 M HA -0.143 4.349 4.480 0.019 0.000 0.264 136 M C 2.111 178.283 176.300 -0.214 0.000 1.063 136 M CA 1.701 56.832 55.300 -0.282 0.000 1.119 136 M CB -1.819 30.589 32.600 -0.320 0.000 1.377 136 M HN 0.130 nan 8.290 nan 0.000 0.415 137 T N 1.333 115.820 114.554 -0.112 0.000 2.788 137 T HA -0.062 4.300 4.350 0.019 0.000 0.268 137 T C 2.003 176.672 174.700 -0.052 0.000 1.044 137 T CA 1.043 63.106 62.100 -0.062 0.000 1.139 137 T CB -0.156 68.709 68.868 -0.006 0.000 0.867 137 T HN 0.324 nan 8.240 nan 0.000 0.454 138 L N -0.013 121.185 121.223 -0.042 0.000 2.270 138 L HA 0.199 4.551 4.340 0.019 0.000 0.210 138 L C 2.349 179.180 176.870 -0.065 0.000 1.104 138 L CA 0.526 55.352 54.840 -0.023 0.000 0.804 138 L CB -0.282 41.783 42.059 0.009 0.000 0.937 138 L HN 0.233 nan 8.230 nan 0.000 0.450 139 L N -0.464 120.637 121.223 -0.203 0.000 2.127 139 L HA -0.106 4.245 4.340 0.019 0.000 0.203 139 L C 2.656 179.463 176.870 -0.104 0.000 1.080 139 L CA 0.954 55.651 54.840 -0.240 0.000 0.768 139 L CB -0.184 41.582 42.059 -0.489 0.000 0.924 139 L HN 0.282 nan 8.230 nan 0.000 0.444 140 E N 0.690 120.774 120.200 -0.194 0.000 2.086 140 E HA -0.241 4.120 4.350 0.019 0.000 0.205 140 E C -0.755 175.773 176.600 -0.120 0.000 1.027 140 E CA 2.220 58.493 56.400 -0.211 0.000 0.830 140 E CB -1.214 28.337 29.700 -0.248 0.000 0.751 140 E HN 0.416 nan 8.360 nan 0.000 0.456 141 P HA -0.111 nan 4.420 nan 0.000 0.234 141 P C 0.622 177.696 177.300 -0.377 0.000 1.167 141 P CA 0.885 63.832 63.100 -0.256 0.000 0.763 141 P CB -0.551 30.953 31.700 -0.327 0.000 0.835 142 W N -0.633 120.579 121.300 -0.147 0.000 2.996 142 W HA 0.266 4.937 4.660 0.018 0.000 0.270 142 W C 2.173 178.632 176.519 -0.100 0.000 1.280 142 W CA -0.161 57.104 57.345 -0.134 0.000 1.549 142 W CB -0.666 28.680 29.460 -0.190 0.000 1.079 142 W HN -0.203 nan 8.180 nan 0.000 0.629 143 L N 1.024 122.299 121.223 0.087 0.000 2.131 143 L HA -0.223 4.129 4.340 0.019 0.000 0.210 143 L C 2.278 179.173 176.870 0.042 0.000 1.092 143 L CA 1.575 56.450 54.840 0.059 0.000 0.759 143 L CB -0.753 41.328 42.059 0.036 0.000 0.903 143 L HN 0.099 nan 8.230 nan 0.000 0.435 144 D N 0.718 121.124 120.400 0.010 0.000 2.347 144 D HA -0.172 4.479 4.640 0.019 0.000 0.215 144 D C 1.257 177.561 176.300 0.007 0.000 0.976 144 D CA 0.751 54.751 54.000 -0.000 0.000 0.884 144 D CB -0.057 40.727 40.800 -0.027 0.000 0.915 144 D HN 0.473 nan 8.370 nan 0.000 0.526 145 K N 0.076 120.494 120.400 0.029 0.000 2.358 145 K HA 0.303 4.634 4.320 0.019 0.000 0.200 145 K C 0.553 177.202 176.600 0.082 0.000 1.030 145 K CA -0.267 56.051 56.287 0.051 0.000 1.097 145 K CB 0.800 33.334 32.500 0.057 0.000 0.862 145 K HN 0.083 nan 8.250 nan 0.000 0.534 146 L N 1.472 122.742 121.223 0.079 0.000 2.334 146 L HA 0.322 4.673 4.340 0.019 0.000 0.273 146 L C -1.827 175.068 176.870 0.042 0.000 1.013 146 L CA -2.387 52.493 54.840 0.067 0.000 0.816 146 L CB 1.795 43.898 42.059 0.073 0.000 1.278 146 L HN -0.212 nan 8.230 nan 0.000 0.431 147 P HA 0.035 nan 4.420 nan 0.000 0.221 147 P C 0.252 177.553 177.300 0.001 0.000 1.150 147 P CA 0.407 63.509 63.100 0.004 0.000 0.800 147 P CB 0.361 32.052 31.700 -0.015 0.000 0.787 148 G N -2.185 106.619 108.800 0.006 0.000 2.328 148 G HA2 0.565 4.536 3.960 0.019 0.000 0.295 148 G HA3 0.565 4.536 3.960 0.019 0.000 0.295 148 G C -2.156 172.764 174.900 0.033 0.000 1.413 148 G CA -0.001 45.116 45.100 0.029 0.000 0.817 148 G HN 0.129 nan 8.290 nan 0.000 0.546 149 A N -1.205 121.670 122.820 0.093 0.000 2.517 149 A HA 0.902 5.234 4.320 0.019 0.000 0.297 149 A C -1.307 176.375 177.584 0.163 0.000 1.050 149 A CA -0.068 52.036 52.037 0.112 0.000 0.694 149 A CB 1.821 20.891 19.000 0.117 0.000 1.277 149 A HN 2.222 nan 8.150 nan 0.000 0.400 150 V N 3.325 123.321 119.914 0.136 0.000 2.735 150 V HA 0.771 4.903 4.120 0.019 0.000 0.310 150 V C -1.172 174.971 176.094 0.081 0.000 1.061 150 V CA -0.801 61.583 62.300 0.140 0.000 0.913 150 V CB 1.660 33.559 31.823 0.126 0.000 1.005 150 V HN 1.059 nan 8.190 nan 0.000 0.428 151 L N 7.385 128.659 121.223 0.085 0.000 2.283 151 L HA 0.632 4.984 4.340 0.019 0.000 0.281 151 L C 0.100 176.981 176.870 0.018 0.000 1.033 151 L CA -0.540 54.329 54.840 0.048 0.000 0.848 151 L CB 0.471 42.582 42.059 0.087 0.000 1.226 151 L HN 1.030 nan 8.230 nan 0.000 0.429 152 H N 2.026 120.949 119.070 -0.245 0.000 2.544 152 H HA 0.264 4.831 4.556 0.018 0.000 0.365 152 H C 0.695 175.976 175.328 -0.078 0.000 1.268 152 H CA -0.538 55.403 56.048 -0.179 0.000 1.400 152 H CB 0.902 30.424 29.762 -0.400 0.000 1.538 152 H HN 0.677 nan 8.280 nan 0.000 0.597 153 C N 1.772 120.904 119.300 -0.280 0.000 4.028 153 C HA -0.226 4.245 4.460 0.019 0.000 0.300 153 C C 0.149 174.952 174.990 -0.313 0.000 1.399 153 C CA 0.424 59.253 59.018 -0.316 0.000 2.051 153 C CB -3.199 24.250 27.740 -0.486 0.000 1.318 153 C HN 0.698 nan 8.230 nan 0.000 0.696 154 F N 1.631 121.407 119.950 -0.288 0.000 2.504 154 F HA 0.451 4.989 4.527 0.019 0.000 0.369 154 F C 1.306 176.896 175.800 -0.351 0.000 1.082 154 F CA 0.990 58.818 58.000 -0.288 0.000 1.216 154 F CB 0.954 39.853 39.000 -0.167 0.000 1.108 154 F HN 0.403 nan 8.300 nan 0.000 0.554 155 T N 1.971 115.835 114.554 -1.150 0.000 3.209 155 T HA 0.381 4.743 4.350 0.019 0.000 0.295 155 T C 0.732 174.790 174.700 -1.070 0.000 0.977 155 T CA 0.007 61.450 62.100 -1.095 0.000 0.922 155 T CB -0.507 67.640 68.868 -1.202 0.000 1.152 155 T HN 0.695 nan 8.240 nan 0.000 0.527 156 G N 1.996 109.773 108.800 -1.704 0.000 2.516 156 G HA2 0.474 4.445 3.960 0.019 0.000 0.276 156 G HA3 0.474 4.445 3.960 0.019 0.000 0.276 156 G C 0.307 174.948 174.900 -0.432 0.000 1.390 156 G CA 0.022 44.540 45.100 -0.970 0.000 1.050 156 G HN 0.570 nan 8.290 nan 0.000 0.519 157 T N -3.120 111.331 114.554 -0.171 0.000 2.847 157 T HA 0.278 4.640 4.350 0.019 0.000 0.279 157 T C 1.532 176.282 174.700 0.084 0.000 0.984 157 T CA 0.048 62.124 62.100 -0.038 0.000 0.988 157 T CB 1.392 70.222 68.868 -0.064 0.000 1.040 157 T HN 0.707 nan 8.240 nan 0.000 0.528 158 R N 0.289 120.822 120.500 0.054 0.000 2.148 158 R HA -0.033 4.318 4.340 0.019 0.000 0.227 158 R C 1.557 177.874 176.300 0.028 0.000 1.103 158 R CA 1.321 57.457 56.100 0.060 0.000 0.983 158 R CB -0.465 29.856 30.300 0.034 0.000 0.874 158 R HN 0.651 nan 8.270 nan 0.000 0.451 159 E N 1.279 121.480 120.200 0.001 0.000 2.072 159 E HA -0.132 4.229 4.350 0.019 0.000 0.191 159 E C 1.751 178.325 176.600 -0.043 0.000 0.985 159 E CA 1.756 58.146 56.400 -0.017 0.000 0.801 159 E CB -0.064 29.620 29.700 -0.027 0.000 0.750 159 E HN 0.554 nan 8.360 nan 0.000 0.452 160 E N 0.025 120.158 120.200 -0.112 0.000 2.106 160 E HA -0.153 4.209 4.350 0.019 0.000 0.192 160 E C 1.943 178.550 176.600 0.012 0.000 0.984 160 E CA 0.816 57.058 56.400 -0.263 0.000 0.806 160 E CB -0.132 29.347 29.700 -0.369 0.000 0.750 160 E HN 0.177 nan 8.360 nan 0.000 0.458 161 M N 0.913 120.557 119.600 0.072 0.000 2.086 161 M HA -0.203 4.288 4.480 0.019 0.000 0.261 161 M C 1.889 178.124 176.300 -0.107 0.000 1.067 161 M CA 1.710 56.912 55.300 -0.163 0.000 1.116 161 M CB -0.271 32.255 32.600 -0.125 0.000 1.348 161 M HN 0.024 nan 8.290 nan 0.000 0.407 162 Q N -0.200 119.580 119.800 -0.034 0.000 2.124 162 Q HA -0.063 4.289 4.340 0.019 0.000 0.202 162 Q C 2.100 178.106 176.000 0.010 0.000 0.977 162 Q CA 1.831 57.620 55.803 -0.023 0.000 0.850 162 Q CB -0.683 28.049 28.738 -0.010 0.000 0.901 162 Q HN 0.680 nan 8.270 nan 0.000 0.429 163 A N 0.215 123.080 122.820 0.076 0.000 1.898 163 A HA -0.149 4.182 4.320 0.019 0.000 0.216 163 A C 2.537 180.265 177.584 0.240 0.000 1.181 163 A CA 1.275 53.421 52.037 0.182 0.000 0.620 163 A CB -0.860 18.330 19.000 0.316 0.000 0.819 163 A HN 0.439 nan 8.150 nan 0.000 0.442 164 C N -1.365 118.043 119.300 0.180 0.000 2.432 164 C HA -0.059 4.413 4.460 0.019 0.000 0.277 164 C C 2.741 177.763 174.990 0.053 0.000 1.249 164 C CA 1.064 60.167 59.018 0.143 0.000 1.725 164 C CB -1.198 26.568 27.740 0.044 0.000 2.028 164 C HN 0.445 nan 8.230 nan 0.000 0.477 165 V N 1.344 121.235 119.914 -0.039 0.000 2.343 165 V HA -0.209 3.922 4.120 0.019 0.000 0.247 165 V C 2.698 178.747 176.094 -0.075 0.000 1.051 165 V CA 2.148 64.397 62.300 -0.086 0.000 1.036 165 V CB -1.182 30.574 31.823 -0.111 0.000 0.654 165 V HN 0.601 nan 8.190 nan 0.000 0.451 166 A N -0.892 121.884 122.820 -0.073 0.000 2.024 166 A HA -0.264 4.067 4.320 0.019 0.000 0.220 166 A C 1.823 179.273 177.584 -0.224 0.000 1.164 166 A CA 1.995 53.938 52.037 -0.157 0.000 0.643 166 A CB -0.756 18.124 19.000 -0.200 0.000 0.806 166 A HN 0.746 nan 8.150 nan 0.000 0.451 167 H N -1.675 117.379 119.070 -0.027 0.000 2.526 167 H HA 0.363 4.930 4.556 0.019 0.000 0.274 167 H C 1.465 176.771 175.328 -0.037 0.000 0.999 167 H CA 0.560 56.593 56.048 -0.024 0.000 1.157 167 H CB 0.173 29.931 29.762 -0.007 0.000 1.407 167 H HN 0.602 nan 8.280 nan 0.000 0.568 168 G N 0.819 109.619 108.800 0.001 0.000 2.143 168 G HA2 -0.294 3.678 3.960 0.019 0.000 0.248 168 G HA3 -0.294 3.678 3.960 0.019 0.000 0.248 168 G C 0.145 174.997 174.900 -0.081 0.000 0.991 168 G CA 0.067 45.127 45.100 -0.067 0.000 0.689 168 G HN 0.344 nan 8.290 nan 0.000 0.522 169 I N 0.506 121.064 120.570 -0.021 0.000 2.474 169 I HA 0.365 4.547 4.170 0.019 0.000 0.287 169 I C 0.779 176.866 176.117 -0.051 0.000 1.048 169 I CA -1.023 60.298 61.300 0.036 0.000 1.383 169 I CB 0.487 38.543 38.000 0.092 0.000 1.412 169 I HN 0.050 nan 8.210 nan 0.000 0.531 170 Y N 5.732 126.017 120.300 -0.025 0.000 2.336 170 Y HA 0.276 4.836 4.550 0.017 0.000 0.331 170 Y C 0.320 176.193 175.900 -0.045 0.000 1.211 170 Y CA -0.217 57.862 58.100 -0.036 0.000 1.346 170 Y CB 0.581 39.021 38.460 -0.034 0.000 1.271 170 Y HN 0.221 nan 8.280 nan 0.000 0.538 171 I N 2.458 123.071 120.570 0.071 0.000 2.389 171 I HA 0.306 4.488 4.170 0.019 0.000 0.288 171 I C 0.468 176.637 176.117 0.087 0.000 0.999 171 I CA -0.688 60.599 61.300 -0.023 0.000 1.129 171 I CB 1.059 38.932 38.000 -0.211 0.000 1.288 171 I HN 0.698 nan 8.210 nan 0.000 0.444 172 G N 6.699 115.572 108.800 0.122 0.000 2.338 172 G HA2 0.638 4.609 3.960 0.019 0.000 0.298 172 G HA3 0.638 4.609 3.960 0.019 0.000 0.298 172 G C -0.764 174.238 174.900 0.170 0.000 1.140 172 G CA -0.167 45.037 45.100 0.174 0.000 0.860 172 G HN 0.360 nan 8.290 nan 0.000 0.470 173 I N 1.432 122.115 120.570 0.188 0.000 2.509 173 I HA 0.464 4.646 4.170 0.019 0.000 0.293 173 I C 0.795 177.043 176.117 0.218 0.000 1.020 173 I CA -0.484 60.935 61.300 0.198 0.000 1.088 173 I CB 2.355 40.480 38.000 0.207 0.000 1.267 173 I HN 0.658 nan 8.210 nan 0.000 0.430 174 T N 0.727 115.419 114.554 0.230 0.000 2.844 174 T HA 0.506 4.867 4.350 0.019 0.000 0.274 174 T C 1.130 176.011 174.700 0.302 0.000 0.991 174 T CA -0.178 62.077 62.100 0.259 0.000 0.983 174 T CB 1.023 70.045 68.868 0.257 0.000 1.310 174 T HN 0.637 nan 8.240 nan 0.000 0.596 175 G N -1.342 107.639 108.800 0.300 0.000 2.776 175 G HA2 -0.054 3.917 3.960 0.019 0.000 0.209 175 G HA3 -0.054 3.917 3.960 0.019 0.000 0.209 175 G C 0.907 175.990 174.900 0.305 0.000 1.145 175 G CA -0.154 45.124 45.100 0.297 0.000 0.791 175 G HN 0.757 nan 8.290 nan 0.000 0.530 176 W N 0.344 121.720 121.300 0.126 0.000 2.308 176 W HA -0.176 4.495 4.660 0.017 0.000 0.301 176 W C 2.301 178.858 176.519 0.063 0.000 1.220 176 W CA 1.526 58.919 57.345 0.080 0.000 1.240 176 W CB -0.206 29.283 29.460 0.049 0.000 1.142 176 W HN 0.062 nan 8.180 nan 0.000 0.521 177 V N 0.004 120.114 119.914 0.326 0.000 3.078 177 V HA -0.238 3.893 4.120 0.019 0.000 0.265 177 V C 1.444 177.570 176.094 0.052 0.000 1.122 177 V CA 1.794 64.187 62.300 0.155 0.000 1.141 177 V CB -0.823 31.132 31.823 0.220 0.000 0.735 177 V HN 0.316 nan 8.190 nan 0.000 0.498 178 C N 0.350 119.759 119.300 0.182 0.000 2.613 178 C HA 0.198 4.670 4.460 0.019 0.000 0.273 178 C C 0.805 175.842 174.990 0.079 0.000 1.304 178 C CA -0.571 58.602 59.018 0.258 0.000 1.702 178 C CB -1.323 26.609 27.740 0.320 0.000 1.792 178 C HN 0.523 nan 8.230 nan 0.000 0.588 179 D N 0.970 121.314 120.400 -0.093 0.000 2.373 179 D HA 0.092 4.743 4.640 0.019 0.000 0.227 179 D C 1.075 177.251 176.300 -0.207 0.000 1.091 179 D CA 0.065 53.956 54.000 -0.183 0.000 0.840 179 D CB 0.706 41.288 40.800 -0.365 0.000 1.060 179 D HN 0.243 nan 8.370 nan 0.000 0.502 180 E N 3.136 123.264 120.200 -0.119 0.000 2.204 180 E HA -0.165 4.196 4.350 0.019 0.000 0.195 180 E C 1.605 178.119 176.600 -0.143 0.000 0.990 180 E CA 0.883 57.217 56.400 -0.110 0.000 0.821 180 E CB 0.301 29.971 29.700 -0.050 0.000 0.750 180 E HN 0.565 nan 8.360 nan 0.000 0.477 181 R N 0.283 120.686 120.500 -0.162 0.000 2.057 181 R HA -0.008 4.343 4.340 0.019 0.000 0.229 181 R C 2.173 178.340 176.300 -0.221 0.000 1.136 181 R CA 1.165 57.169 56.100 -0.160 0.000 0.952 181 R CB -0.095 30.122 30.300 -0.137 0.000 0.848 181 R HN -0.024 nan 8.270 nan 0.000 0.430 182 R N -0.601 119.671 120.500 -0.379 0.000 2.221 182 R HA 0.156 4.507 4.340 0.019 0.000 0.195 182 R C 1.886 177.711 176.300 -0.790 0.000 0.956 182 R CA 0.847 56.628 56.100 -0.532 0.000 1.064 182 R CB -0.091 29.800 30.300 -0.681 0.000 1.049 182 R HN 0.274 nan 8.270 nan 0.000 0.534 183 G N 0.912 109.202 108.800 -0.850 0.000 2.985 183 G HA2 -0.069 3.902 3.960 0.019 0.000 0.209 183 G HA3 -0.069 3.902 3.960 0.019 0.000 0.209 183 G C 1.136 175.905 174.900 -0.217 0.000 1.165 183 G CA -0.122 44.635 45.100 -0.571 0.000 0.776 183 G HN 0.133 nan 8.290 nan 0.000 0.541 184 L N 0.401 121.494 121.223 -0.217 0.000 2.042 184 L HA -0.025 4.327 4.340 0.019 0.000 0.210 184 L C 2.340 179.146 176.870 -0.107 0.000 1.076 184 L CA 1.967 56.697 54.840 -0.182 0.000 0.749 184 L CB -0.241 41.731 42.059 -0.145 0.000 0.893 184 L HN 0.132 nan 8.230 nan 0.000 0.432 185 E N -0.265 119.915 120.200 -0.034 0.000 2.058 185 E HA -0.246 4.115 4.350 0.019 0.000 0.194 185 E C 2.194 178.821 176.600 0.045 0.000 0.997 185 E CA 1.808 58.217 56.400 0.015 0.000 0.801 185 E CB -0.450 29.282 29.700 0.054 0.000 0.746 185 E HN 0.497 nan 8.360 nan 0.000 0.450 186 L N 0.979 122.278 121.223 0.126 0.000 2.109 186 L HA -0.066 4.286 4.340 0.019 0.000 0.207 186 L C 2.562 179.469 176.870 0.060 0.000 1.086 186 L CA 1.605 56.529 54.840 0.142 0.000 0.760 186 L CB -0.451 41.769 42.059 0.268 0.000 0.910 186 L HN -0.034 nan 8.230 nan 0.000 0.437 187 R N -0.220 120.253 120.500 -0.046 0.000 2.103 187 R HA -0.219 4.133 4.340 0.019 0.000 0.242 187 R C 2.232 178.440 176.300 -0.153 0.000 1.142 187 R CA 2.010 57.979 56.100 -0.219 0.000 0.960 187 R CB -0.230 29.751 30.300 -0.532 0.000 0.858 187 R HN 0.503 nan 8.270 nan 0.000 0.439 188 E N -0.275 119.861 120.200 -0.107 0.000 2.160 188 E HA -0.190 4.172 4.350 0.019 0.000 0.195 188 E C 1.453 178.048 176.600 -0.009 0.000 0.991 188 E CA 1.378 57.742 56.400 -0.060 0.000 0.810 188 E CB -0.007 29.668 29.700 -0.043 0.000 0.742 188 E HN 0.372 nan 8.360 nan 0.000 0.466 189 L N -1.838 119.397 121.223 0.020 0.000 2.607 189 L HA 0.124 4.475 4.340 0.019 0.000 0.228 189 L C 1.546 178.450 176.870 0.058 0.000 1.123 189 L CA 0.394 55.260 54.840 0.043 0.000 0.890 189 L CB -0.052 42.046 42.059 0.065 0.000 1.103 189 L HN -0.063 nan 8.230 nan 0.000 0.468 190 L N 1.024 122.290 121.223 0.072 0.000 2.043 190 L HA -0.068 4.283 4.340 0.019 0.000 0.212 190 L C -0.111 176.813 176.870 0.091 0.000 1.075 190 L CA 2.035 56.938 54.840 0.105 0.000 0.752 190 L CB -2.036 40.117 42.059 0.157 0.000 0.891 190 L HN 0.306 nan 8.230 nan 0.000 0.432 191 P HA -0.106 nan 4.420 nan 0.000 0.225 191 P C 1.818 179.143 177.300 0.040 0.000 1.148 191 P CA 1.050 64.185 63.100 0.059 0.000 0.779 191 P CB 0.061 31.787 31.700 0.043 0.000 0.780 192 L N -1.823 119.419 121.223 0.032 0.000 2.509 192 L HA 0.102 4.454 4.340 0.019 0.000 0.222 192 L C 0.948 177.819 176.870 0.002 0.000 1.123 192 L CA -0.040 54.808 54.840 0.014 0.000 0.856 192 L CB -0.254 41.811 42.059 0.009 0.000 0.985 192 L HN -0.090 nan 8.230 nan 0.000 0.456 193 I N 1.188 121.765 120.570 0.012 0.000 2.396 193 I HA 0.152 4.333 4.170 0.019 0.000 0.289 193 I C -1.983 174.138 176.117 0.007 0.000 1.056 193 I CA -1.913 59.381 61.300 -0.010 0.000 1.365 193 I CB 0.556 38.555 38.000 -0.002 0.000 1.407 193 I HN -0.234 nan 8.210 nan 0.000 0.509 194 P HA -0.007 nan 4.420 nan 0.000 0.264 194 P C 0.463 177.774 177.300 0.018 0.000 1.193 194 P CA 0.062 63.157 63.100 -0.008 0.000 0.763 194 P CB 0.985 32.652 31.700 -0.055 0.000 0.810 195 A N 4.287 127.153 122.820 0.077 0.000 1.948 195 A HA -0.241 4.090 4.320 0.019 0.000 0.220 195 A C 1.471 179.084 177.584 0.048 0.000 1.177 195 A CA 1.750 53.857 52.037 0.116 0.000 0.636 195 A CB -0.896 18.255 19.000 0.252 0.000 0.815 195 A HN 0.619 nan 8.150 nan 0.000 0.449 196 E N -0.315 119.893 120.200 0.013 0.000 2.511 196 E HA 0.016 4.377 4.350 0.019 0.000 0.196 196 E C 0.969 177.514 176.600 -0.092 0.000 1.066 196 E CA 0.594 56.984 56.400 -0.016 0.000 0.871 196 E CB 0.159 29.841 29.700 -0.030 0.000 0.863 196 E HN 0.341 nan 8.360 nan 0.000 0.520 197 K N 0.154 120.479 120.400 -0.125 0.000 2.438 197 K HA 0.229 4.561 4.320 0.019 0.000 0.206 197 K C -0.288 176.314 176.600 0.005 0.000 1.081 197 K CA -0.389 55.727 56.287 -0.285 0.000 1.053 197 K CB 0.621 32.916 32.500 -0.342 0.000 0.908 197 K HN 0.131 nan 8.250 nan 0.000 0.556 198 L N 1.540 122.813 121.223 0.084 0.000 2.289 198 L HA 0.435 4.787 4.340 0.019 0.000 0.285 198 L C -0.939 176.039 176.870 0.179 0.000 1.049 198 L CA -0.329 54.585 54.840 0.123 0.000 0.804 198 L CB 0.570 42.693 42.059 0.106 0.000 1.195 198 L HN -0.063 nan 8.230 nan 0.000 0.428 199 L N 5.547 126.886 121.223 0.194 0.000 2.370 199 L HA 0.597 4.948 4.340 0.019 0.000 0.266 199 L C -0.818 176.177 176.870 0.210 0.000 1.002 199 L CA -0.820 54.145 54.840 0.208 0.000 0.818 199 L CB 2.085 44.282 42.059 0.231 0.000 1.325 199 L HN 0.458 nan 8.230 nan 0.000 0.418 200 I N 1.500 122.201 120.570 0.219 0.000 2.648 200 I HA 0.559 4.741 4.170 0.019 0.000 0.304 200 I C -0.285 175.973 176.117 0.235 0.000 1.009 200 I CA -0.540 60.890 61.300 0.217 0.000 1.114 200 I CB 1.844 39.960 38.000 0.194 0.000 1.293 200 I HN 0.724 nan 8.210 nan 0.000 0.449 201 E N 0.846 121.183 120.200 0.229 0.000 2.423 201 E HA 0.422 4.783 4.350 0.019 0.000 0.280 201 E C -0.491 176.241 176.600 0.220 0.000 1.030 201 E CA -0.683 55.855 56.400 0.229 0.000 0.812 201 E CB 1.553 31.425 29.700 0.287 0.000 1.313 201 E HN 0.557 nan 8.360 nan 0.000 0.456 202 T N -2.807 111.869 114.554 0.203 0.000 3.023 202 T HA 0.109 4.471 4.350 0.019 0.000 0.249 202 T C 0.704 175.553 174.700 0.249 0.000 1.050 202 T CA 0.678 62.907 62.100 0.215 0.000 1.088 202 T CB -0.222 68.751 68.868 0.175 0.000 0.946 202 T HN 0.727 nan 8.240 nan 0.000 0.480 203 D N 1.355 121.914 120.400 0.265 0.000 2.945 203 D HA -0.146 4.506 4.640 0.019 0.000 0.225 203 D C 0.258 176.746 176.300 0.312 0.000 1.158 203 D CA 0.618 54.813 54.000 0.326 0.000 0.805 203 D CB -1.528 39.479 40.800 0.345 0.000 1.098 203 D HN 0.933 nan 8.370 nan 0.000 0.426 204 A N 0.500 123.458 122.820 0.230 0.000 2.561 204 A HA 0.332 4.663 4.320 0.019 0.000 0.234 204 A C -0.774 176.911 177.584 0.170 0.000 1.055 204 A CA 0.008 52.168 52.037 0.206 0.000 0.756 204 A CB 0.388 19.529 19.000 0.236 0.000 0.986 204 A HN 0.238 nan 8.150 nan 0.000 0.505 205 P HA 0.012 nan 4.420 nan 0.000 0.245 205 P C -0.435 176.657 177.300 -0.348 0.000 1.212 205 P CA 0.672 63.550 63.100 -0.370 0.000 0.774 205 P CB -0.062 31.130 31.700 -0.847 0.000 0.999 206 Y N -0.301 120.059 120.300 0.100 0.000 2.408 206 Y HA 0.364 4.925 4.550 0.019 0.000 0.324 206 Y C 1.801 177.787 175.900 0.144 0.000 1.302 206 Y CA -1.093 57.071 58.100 0.106 0.000 1.384 206 Y CB -0.012 38.515 38.460 0.113 0.000 1.367 206 Y HN -0.345 nan 8.280 nan 0.000 0.525 207 L N 0.314 121.732 121.223 0.325 0.000 3.597 207 L HA -0.227 4.124 4.340 0.019 0.000 0.440 207 L C -0.598 176.395 176.870 0.205 0.000 1.277 207 L CA -0.209 54.790 54.840 0.266 0.000 0.852 207 L CB -1.417 40.837 42.059 0.325 0.000 1.708 207 L HN 0.480 nan 8.230 nan 0.000 0.885 208 L N 2.632 123.947 121.223 0.152 0.000 2.513 208 L HA 0.302 4.654 4.340 0.019 0.000 0.272 208 L C -1.507 175.404 176.870 0.068 0.000 1.187 208 L CA -0.411 54.492 54.840 0.105 0.000 0.895 208 L CB 0.261 42.355 42.059 0.059 0.000 1.147 208 L HN -0.116 nan 8.230 nan 0.000 0.483 209 P HA 0.074 nan 4.420 nan 0.000 0.262 209 P C -0.150 177.154 177.300 0.007 0.000 1.199 209 P CA 0.001 63.150 63.100 0.082 0.000 0.763 209 P CB 0.621 32.410 31.700 0.148 0.000 0.790 210 R N 3.615 124.134 120.500 0.033 0.000 2.115 210 R HA -0.108 4.244 4.340 0.019 0.000 0.230 210 R C 1.170 177.475 176.300 0.009 0.000 1.111 210 R CA 1.545 57.646 56.100 0.003 0.000 0.976 210 R CB -0.682 29.614 30.300 -0.008 0.000 0.870 210 R HN 0.498 nan 8.270 nan 0.000 0.445 211 D N -0.460 119.984 120.400 0.073 0.000 2.324 211 D HA -0.076 4.576 4.640 0.019 0.000 0.235 211 D C -0.139 176.166 176.300 0.008 0.000 1.095 211 D CA -0.181 53.874 54.000 0.093 0.000 0.871 211 D CB -0.379 40.543 40.800 0.204 0.000 0.906 211 D HN 0.040 nan 8.370 nan 0.000 0.522 212 L N 2.570 123.698 121.223 -0.159 0.000 2.597 212 L HA 0.063 4.415 4.340 0.019 0.000 0.271 212 L C 1.692 178.426 176.870 -0.227 0.000 1.157 212 L CA 0.349 54.936 54.840 -0.423 0.000 0.928 212 L CB 0.312 42.099 42.059 -0.454 0.000 1.216 212 L HN 0.092 nan 8.230 nan 0.000 0.481 213 T N 2.877 117.321 114.554 -0.182 0.000 2.746 213 T HA -0.069 4.293 4.350 0.019 0.000 0.267 213 T C -0.391 174.262 174.700 -0.078 0.000 1.039 213 T CA 1.033 63.083 62.100 -0.083 0.000 1.142 213 T CB -1.275 67.572 68.868 -0.035 0.000 0.866 213 T HN 0.541 nan 8.240 nan 0.000 0.444 214 P HA -0.033 nan 4.420 nan 0.000 0.217 214 P C 0.411 177.678 177.300 -0.055 0.000 1.148 214 P CA 1.415 64.479 63.100 -0.060 0.000 0.828 214 P CB -0.211 31.454 31.700 -0.058 0.000 0.783 215 K N -4.796 115.556 120.400 -0.080 0.000 3.399 215 K HA -0.099 4.232 4.320 0.019 0.000 0.298 215 K C -2.013 174.557 176.600 -0.050 0.000 1.326 215 K CA 0.149 56.398 56.287 -0.062 0.000 0.874 215 K CB -2.468 30.008 32.500 -0.039 0.000 1.403 215 K HN 0.321 nan 8.250 nan 0.000 0.492 216 P HA 0.131 nan 4.420 nan 0.000 0.235 216 P C -0.460 176.822 177.300 -0.031 0.000 1.725 216 P CA 0.020 63.104 63.100 -0.026 0.000 0.894 216 P CB 0.690 32.392 31.700 0.004 0.000 1.704 217 S N 0.226 115.901 115.700 -0.042 0.000 2.580 217 S HA 0.024 4.505 4.470 0.019 0.000 0.261 217 S C 1.022 175.613 174.600 -0.015 0.000 1.366 217 S CA 0.189 58.368 58.200 -0.035 0.000 0.996 217 S CB -0.085 63.094 63.200 -0.036 0.000 0.902 217 S HN 0.364 nan 8.310 nan 0.000 0.566 218 S N 0.105 115.801 115.700 -0.008 0.000 3.581 218 S HA -0.151 4.330 4.470 0.019 0.000 0.354 218 S C 0.095 174.696 174.600 0.002 0.000 1.059 218 S CA 0.849 59.050 58.200 0.001 0.000 1.060 218 S CB -0.755 62.444 63.200 -0.002 0.000 0.908 218 S HN 0.592 nan 8.310 nan 0.000 0.475 219 R N 0.213 120.716 120.500 0.006 0.000 3.076 219 R HA 0.473 4.825 4.340 0.019 0.000 0.239 219 R C 0.317 176.622 176.300 0.008 0.000 1.392 219 R CA -0.953 55.151 56.100 0.006 0.000 1.044 219 R CB 0.304 30.615 30.300 0.018 0.000 1.389 219 R HN 0.441 nan 8.270 nan 0.000 0.498 220 R N 1.604 122.100 120.500 -0.008 0.000 2.389 220 R HA 0.078 4.429 4.340 0.019 0.000 0.295 220 R C -0.119 176.218 176.300 0.061 0.000 1.075 220 R CA -0.141 55.932 56.100 -0.045 0.000 1.005 220 R CB 0.356 30.588 30.300 -0.113 0.000 0.987 220 R HN 0.358 nan 8.270 nan 0.000 0.452 221 N N 2.113 120.857 118.700 0.072 0.000 2.493 221 N HA 0.107 4.859 4.740 0.019 0.000 0.275 221 N C -1.362 174.261 175.510 0.189 0.000 1.186 221 N CA -0.260 52.914 53.050 0.206 0.000 0.978 221 N CB 0.956 39.561 38.487 0.197 0.000 1.184 221 N HN 0.689 nan 8.380 nan 0.000 0.487 222 E N 0.326 120.593 120.200 0.112 0.000 2.412 222 E HA 0.337 4.699 4.350 0.019 0.000 0.279 222 E C -2.478 174.045 176.600 -0.129 0.000 0.984 222 E CA -1.552 54.840 56.400 -0.013 0.000 0.788 222 E CB 1.855 31.493 29.700 -0.103 0.000 1.277 222 E HN 0.222 nan 8.360 nan 0.000 0.455 223 P HA -0.238 nan 4.420 nan 0.000 0.220 223 P C 1.149 178.370 177.300 -0.133 0.000 1.144 223 P CA 1.786 64.803 63.100 -0.139 0.000 0.800 223 P CB -0.028 31.540 31.700 -0.221 0.000 0.772 224 A N -0.688 121.993 122.820 -0.233 0.000 2.178 224 A HA -0.177 4.155 4.320 0.019 0.000 0.218 224 A C 1.671 179.206 177.584 -0.082 0.000 1.157 224 A CA 1.086 53.013 52.037 -0.184 0.000 0.689 224 A CB -1.656 17.199 19.000 -0.241 0.000 0.787 224 A HN 0.368 nan 8.150 nan 0.000 0.465 225 H N -1.884 117.209 119.070 0.038 0.000 2.539 225 H HA 0.160 4.727 4.556 0.018 0.000 0.269 225 H C 1.720 177.125 175.328 0.127 0.000 0.980 225 H CA 0.047 56.143 56.048 0.079 0.000 1.152 225 H CB 0.235 30.041 29.762 0.072 0.000 1.407 225 H HN 0.412 nan 8.280 nan 0.000 0.564 226 L N 2.521 123.853 121.223 0.183 0.000 2.042 226 L HA -0.095 4.257 4.340 0.019 0.000 0.210 226 L C -0.711 176.258 176.870 0.165 0.000 1.076 226 L CA 1.593 56.532 54.840 0.165 0.000 0.749 226 L CB -0.713 41.411 42.059 0.109 0.000 0.893 226 L HN 0.139 nan 8.230 nan 0.000 0.432 227 P HA -0.233 nan 4.420 nan 0.000 0.218 227 P C 1.166 178.543 177.300 0.128 0.000 1.148 227 P CA 1.920 65.098 63.100 0.131 0.000 0.822 227 P CB -0.230 31.541 31.700 0.119 0.000 0.784 228 H N 0.156 119.280 119.070 0.090 0.000 2.357 228 H HA -0.005 4.563 4.556 0.019 0.000 0.301 228 H C 2.043 177.409 175.328 0.063 0.000 1.082 228 H CA 1.352 57.436 56.048 0.059 0.000 1.342 228 H CB -0.865 28.929 29.762 0.054 0.000 1.389 228 H HN -0.040 nan 8.280 nan 0.000 0.511 229 I N -0.130 120.503 120.570 0.104 0.000 2.226 229 I HA -0.228 3.954 4.170 0.019 0.000 0.245 229 I C 2.396 178.540 176.117 0.046 0.000 1.100 229 I CA 1.251 62.607 61.300 0.095 0.000 1.374 229 I CB -0.240 37.885 38.000 0.209 0.000 1.057 229 I HN 0.318 nan 8.210 nan 0.000 0.413 230 L N 0.468 121.733 121.223 0.070 0.000 2.083 230 L HA -0.229 4.123 4.340 0.019 0.000 0.209 230 L C 2.651 179.531 176.870 0.017 0.000 1.083 230 L CA 1.652 56.538 54.840 0.076 0.000 0.752 230 L CB -0.477 41.642 42.059 0.100 0.000 0.899 230 L HN 0.197 nan 8.230 nan 0.000 0.433 231 Q N -0.106 119.662 119.800 -0.054 0.000 2.050 231 Q HA -0.183 4.168 4.340 0.019 0.000 0.202 231 Q C 2.360 178.247 176.000 -0.188 0.000 0.980 231 Q CA 1.391 57.134 55.803 -0.100 0.000 0.840 231 Q CB -0.529 28.123 28.738 -0.143 0.000 0.898 231 Q HN 0.492 nan 8.270 nan 0.000 0.424 232 R N 0.544 120.847 120.500 -0.328 0.000 2.073 232 R HA -0.015 4.336 4.340 0.019 0.000 0.234 232 R C 2.436 178.529 176.300 -0.345 0.000 1.134 232 R CA 0.897 56.665 56.100 -0.554 0.000 0.952 232 R CB -0.865 29.108 30.300 -0.545 0.000 0.850 232 R HN 0.339 nan 8.270 nan 0.000 0.433 233 I N 0.689 121.278 120.570 0.032 0.000 2.226 233 I HA -0.274 3.907 4.170 0.019 0.000 0.245 233 I C 2.533 178.748 176.117 0.162 0.000 1.100 233 I CA 1.403 62.848 61.300 0.242 0.000 1.374 233 I CB -0.466 37.674 38.000 0.233 0.000 1.057 233 I HN 0.111 nan 8.210 nan 0.000 0.413 234 A N 0.206 123.080 122.820 0.090 0.000 1.908 234 A HA -0.326 4.006 4.320 0.019 0.000 0.218 234 A C 2.190 179.802 177.584 0.048 0.000 1.181 234 A CA 2.283 54.380 52.037 0.100 0.000 0.627 234 A CB -1.060 17.999 19.000 0.099 0.000 0.818 234 A HN 0.565 nan 8.150 nan 0.000 0.445 235 H N -1.796 117.184 119.070 -0.150 0.000 2.319 235 H HA -0.188 4.378 4.556 0.017 0.000 0.299 235 H C 1.664 176.917 175.328 -0.124 0.000 1.092 235 H CA 2.180 58.092 56.048 -0.227 0.000 1.302 235 H CB -0.235 29.249 29.762 -0.464 0.000 1.373 235 H HN 0.617 nan 8.280 nan 0.000 0.497 236 W N 0.712 121.990 121.300 -0.036 0.000 2.699 236 W HA 0.062 4.735 4.660 0.022 0.000 0.249 236 W C 1.539 178.019 176.519 -0.066 0.000 1.280 236 W CA 0.583 57.877 57.345 -0.085 0.000 1.345 236 W CB -0.227 29.253 29.460 0.034 0.000 1.128 236 W HN 0.339 nan 8.180 nan 0.000 0.642 237 R N -0.639 119.944 120.500 0.139 0.000 2.362 237 R HA 0.190 4.541 4.340 0.019 0.000 0.227 237 R C 1.656 177.968 176.300 0.021 0.000 0.905 237 R CA 0.599 56.758 56.100 0.098 0.000 1.067 237 R CB 0.033 30.414 30.300 0.134 0.000 1.078 237 R HN 0.062 nan 8.270 nan 0.000 0.516 238 G N 1.508 110.285 108.800 -0.038 0.000 2.148 238 G HA2 -0.305 3.666 3.960 0.019 0.000 0.254 238 G HA3 -0.305 3.666 3.960 0.019 0.000 0.254 238 G C -0.171 174.693 174.900 -0.060 0.000 0.981 238 G CA 0.242 45.300 45.100 -0.070 0.000 0.670 238 G HN 0.378 nan 8.290 nan 0.000 0.528 239 E N -0.090 120.101 120.200 -0.016 0.000 2.250 239 E HA 0.484 4.845 4.350 0.019 0.000 0.265 239 E C -0.371 176.256 176.600 0.045 0.000 1.033 239 E CA -0.721 55.672 56.400 -0.012 0.000 0.888 239 E CB 0.946 30.713 29.700 0.112 0.000 1.151 239 E HN 0.237 nan 8.360 nan 0.000 0.412 240 D N 0.054 120.489 120.400 0.057 0.000 2.351 240 D HA 0.172 4.823 4.640 0.019 0.000 0.251 240 D C 0.524 176.946 176.300 0.204 0.000 1.137 240 D CA 0.111 54.178 54.000 0.112 0.000 0.879 240 D CB 1.267 42.132 40.800 0.108 0.000 1.181 240 D HN 0.462 nan 8.370 nan 0.000 0.448 241 A N 3.995 126.899 122.820 0.139 0.000 1.883 241 A HA -0.110 4.222 4.320 0.019 0.000 0.217 241 A C 2.146 179.821 177.584 0.152 0.000 1.186 241 A CA 1.991 54.107 52.037 0.132 0.000 0.624 241 A CB -1.103 17.943 19.000 0.078 0.000 0.822 241 A HN 0.711 nan 8.150 nan 0.000 0.444 242 A N -1.899 121.009 122.820 0.148 0.000 1.933 242 A HA -0.158 4.174 4.320 0.019 0.000 0.218 242 A C 1.992 179.678 177.584 0.170 0.000 1.175 242 A CA 1.538 53.656 52.037 0.135 0.000 0.628 242 A CB -0.842 18.229 19.000 0.118 0.000 0.814 242 A HN 0.870 nan 8.150 nan 0.000 0.444 243 W N 0.038 121.362 121.300 0.040 0.000 2.381 243 W HA -0.089 4.577 4.660 0.010 0.000 0.301 243 W C 1.674 178.224 176.519 0.051 0.000 1.205 243 W CA 1.545 58.913 57.345 0.040 0.000 1.285 243 W CB -0.196 29.283 29.460 0.031 0.000 1.133 243 W HN 0.278 nan 8.180 nan 0.000 0.521 244 L N 1.479 122.887 121.223 0.308 0.000 2.093 244 L HA -0.008 4.344 4.340 0.019 0.000 0.208 244 L C 2.449 179.312 176.870 -0.012 0.000 1.085 244 L CA 2.520 57.438 54.840 0.130 0.000 0.755 244 L CB -1.403 40.805 42.059 0.247 0.000 0.904 244 L HN 0.068 nan 8.230 nan 0.000 0.435 245 A N -0.466 122.381 122.820 0.045 0.000 1.883 245 A HA -0.151 4.181 4.320 0.019 0.000 0.217 245 A C 2.457 180.040 177.584 -0.002 0.000 1.186 245 A CA 1.950 54.020 52.037 0.055 0.000 0.624 245 A CB -1.185 17.866 19.000 0.086 0.000 0.822 245 A HN 0.546 nan 8.150 nan 0.000 0.444 246 A N -1.197 121.572 122.820 -0.085 0.000 1.902 246 A HA -0.065 4.266 4.320 0.019 0.000 0.217 246 A C 2.308 179.758 177.584 -0.223 0.000 1.181 246 A CA 2.273 54.227 52.037 -0.139 0.000 0.623 246 A CB -1.220 17.676 19.000 -0.173 0.000 0.818 246 A HN 0.438 nan 8.150 nan 0.000 0.443 247 T N 0.266 114.570 114.554 -0.416 0.000 2.737 247 T HA -0.145 4.216 4.350 0.019 0.000 0.265 247 T C 2.209 176.810 174.700 -0.164 0.000 1.038 247 T CA 2.238 64.081 62.100 -0.427 0.000 1.144 247 T CB -0.711 67.680 68.868 -0.795 0.000 0.866 247 T HN 0.820 nan 8.240 nan 0.000 0.434 248 T N 0.604 115.111 114.554 -0.078 0.000 2.867 248 T HA -0.121 4.240 4.350 0.019 0.000 0.268 248 T C 1.534 176.283 174.700 0.082 0.000 1.057 248 T CA 1.234 63.357 62.100 0.038 0.000 1.136 248 T CB -0.450 68.473 68.868 0.093 0.000 0.874 248 T HN 0.156 nan 8.240 nan 0.000 0.466 249 D N 1.992 122.461 120.400 0.114 0.000 2.144 249 D HA 0.080 4.731 4.640 0.019 0.000 0.199 249 D C 2.443 178.826 176.300 0.138 0.000 0.984 249 D CA 1.357 55.521 54.000 0.272 0.000 0.834 249 D CB -0.638 40.322 40.800 0.267 0.000 0.955 249 D HN 0.576 nan 8.370 nan 0.000 0.465 250 A N 1.030 123.853 122.820 0.004 0.000 1.933 250 A HA -0.189 4.143 4.320 0.019 0.000 0.218 250 A C 1.967 179.540 177.584 -0.017 0.000 1.175 250 A CA 1.295 53.309 52.037 -0.039 0.000 0.628 250 A CB -0.397 18.556 19.000 -0.078 0.000 0.814 250 A HN 0.120 nan 8.150 nan 0.000 0.444 251 N N 0.275 118.981 118.700 0.010 0.000 2.120 251 N HA -0.115 4.636 4.740 0.019 0.000 0.188 251 N C 1.697 177.133 175.510 -0.123 0.000 1.024 251 N CA 1.551 54.621 53.050 0.033 0.000 0.852 251 N CB -0.716 37.865 38.487 0.155 0.000 1.003 251 N HN 0.253 nan 8.380 nan 0.000 0.424 252 V N 1.853 121.716 119.914 -0.085 0.000 2.287 252 V HA -0.236 3.896 4.120 0.019 0.000 0.248 252 V C 2.160 178.184 176.094 -0.116 0.000 1.053 252 V CA 1.599 63.804 62.300 -0.159 0.000 1.027 252 V CB -0.404 31.186 31.823 -0.389 0.000 0.646 252 V HN 0.338 nan 8.190 nan 0.000 0.447 253 K N -0.415 119.981 120.400 -0.007 0.000 2.063 253 K HA -0.166 4.165 4.320 0.019 0.000 0.208 253 K C 2.221 178.763 176.600 -0.096 0.000 1.048 253 K CA 1.924 58.193 56.287 -0.030 0.000 0.928 253 K CB -0.517 31.946 32.500 -0.061 0.000 0.713 253 K HN 0.455 nan 8.250 nan 0.000 0.442 254 T N 1.847 116.334 114.554 -0.112 0.000 2.708 254 T HA -0.125 4.236 4.350 0.019 0.000 0.266 254 T C 1.760 176.330 174.700 -0.217 0.000 1.037 254 T CA 1.099 63.130 62.100 -0.114 0.000 1.146 254 T CB -0.187 68.654 68.868 -0.045 0.000 0.865 254 T HN 0.077 nan 8.240 nan 0.000 0.435 255 L N 0.127 121.090 121.223 -0.434 0.000 2.044 255 L HA 0.147 4.498 4.340 0.019 0.000 0.205 255 L C 1.595 178.047 176.870 -0.698 0.000 1.075 255 L CA 1.803 56.204 54.840 -0.731 0.000 0.747 255 L CB -0.558 40.702 42.059 -1.331 0.000 0.903 255 L HN 0.189 nan 8.230 nan 0.000 0.435 256 F N -0.039 119.760 119.950 -0.252 0.000 2.714 256 F HA 0.405 4.941 4.527 0.016 0.000 0.294 256 F C 1.820 177.501 175.800 -0.199 0.000 1.120 256 F CA 0.306 58.166 58.000 -0.234 0.000 1.398 256 F CB -0.686 38.108 39.000 -0.344 0.000 1.120 256 F HN 0.149 nan 8.300 nan 0.000 0.589 257 G N 2.048 110.819 108.800 -0.049 0.000 2.225 257 G HA2 -0.284 3.688 3.960 0.019 0.000 0.264 257 G HA3 -0.284 3.688 3.960 0.019 0.000 0.264 257 G C 0.119 174.983 174.900 -0.059 0.000 1.060 257 G CA 0.438 45.510 45.100 -0.046 0.000 0.833 257 G HN 0.507 nan 8.290 nan 0.000 0.498 258 I N -2.868 117.632 120.570 -0.117 0.000 2.797 258 I HA 0.917 5.098 4.170 0.019 0.000 0.307 258 I C 0.199 176.285 176.117 -0.050 0.000 1.033 258 I CA -1.306 59.895 61.300 -0.165 0.000 1.071 258 I CB 2.393 40.004 38.000 -0.648 0.000 1.255 258 I HN 0.394 nan 8.210 nan 0.000 0.445 259 A N 4.557 127.398 122.820 0.035 0.000 2.288 259 A HA 0.842 5.174 4.320 0.019 0.000 0.320 259 A C -0.805 176.897 177.584 0.196 0.000 1.217 259 A CA -0.392 51.655 52.037 0.017 0.000 0.840 259 A CB 0.353 19.374 19.000 0.035 0.000 1.179 259 A HN 0.783 nan 8.150 nan 0.000 0.504 260 F N 0.000 119.989 119.950 0.065 0.000 2.286 260 F HA 0.000 4.543 4.527 0.027 0.000 0.279 260 F CA 0.000 58.120 58.000 0.199 0.000 1.383 260 F CB 0.000 39.173 39.000 0.288 0.000 1.145 260 F HN 0.000 nan 8.300 nan 0.000 0.574