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 2uy4_1_A DATA FIRST_RESID 27 DATA SEQUENCE TNIAVYWGQN SAGTQESLAT YcESSDADIF LLSFLNQFPT LGLNFANAcS DATA SEQUENCE DTFSDGLLHc TQIAEDIETc QSLGKKVLLS LGGASGSYLF SDDSQAETFA DATA SEQUENCE QTLWDTFGEG TGASERPFDS AVVDGFDFDI ENNNEVGYSA LATKLRTLFA DATA SEQUENCE EGTKQYYLSA APQcPYPDAS VGDLLENADI DFAFIQFYNN YcSVSGQFNW DATA SEQUENCE DTWLTYAQTV SPNKNIKLFL GLPGSASAAG SGYISDTSLL ESTIADIASS DATA SEQUENCE SSFGGIALWD ASQAFSNELX GEPYVEILKN LLTSA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 27 T HA 0.000 nan 4.350 nan 0.000 0.228 27 T C 0.000 174.623 174.700 -0.128 0.000 1.109 27 T CA 0.000 61.998 62.100 -0.171 0.000 1.349 27 T CB 0.000 68.765 68.868 -0.172 0.000 0.612 28 N N -0.080 118.519 118.700 -0.168 0.000 2.357 28 N HA 0.726 5.465 4.740 -0.002 0.000 0.284 28 N C -1.223 174.297 175.510 0.017 0.000 1.236 28 N CA -1.052 51.972 53.050 -0.044 0.000 0.774 28 N CB 1.682 40.183 38.487 0.023 0.000 1.534 28 N HN 0.649 nan 8.380 nan 0.000 0.478 29 I N 1.549 122.100 120.570 -0.030 0.000 2.354 29 I HA 0.527 4.696 4.170 -0.002 0.000 0.292 29 I C -0.264 175.737 176.117 -0.192 0.000 0.989 29 I CA -0.505 60.760 61.300 -0.057 0.000 1.188 29 I CB 0.925 38.858 38.000 -0.112 0.000 1.342 29 I HN 0.567 nan 8.210 nan 0.000 0.457 30 A N 7.016 129.695 122.820 -0.234 0.000 2.324 30 A HA 0.812 5.131 4.320 -0.002 0.000 0.330 30 A C -0.509 176.776 177.584 -0.498 0.000 1.165 30 A CA -0.490 51.209 52.037 -0.564 0.000 0.813 30 A CB 1.573 19.977 19.000 -0.992 0.000 1.197 30 A HN 0.567 nan 8.150 nan 0.000 0.484 31 V N -0.408 119.142 119.914 -0.607 0.000 2.709 31 V HA 0.649 4.768 4.120 -0.002 0.000 0.308 31 V C -1.062 174.801 176.094 -0.385 0.000 1.062 31 V CA -1.013 61.067 62.300 -0.367 0.000 0.901 31 V CB 0.779 32.453 31.823 -0.247 0.000 1.003 31 V HN 0.720 nan 8.190 nan 0.000 0.425 32 Y N 3.061 123.256 120.300 -0.176 0.000 2.346 32 Y HA 0.531 5.080 4.550 -0.002 0.000 0.330 32 Y C -0.100 175.702 175.900 -0.163 0.000 1.178 32 Y CA 0.665 58.689 58.100 -0.126 0.000 1.331 32 Y CB 1.321 39.785 38.460 0.006 0.000 1.253 32 Y HN 0.936 nan 8.280 nan 0.000 0.529 33 W N 1.910 123.110 121.300 -0.168 0.000 3.256 33 W HA 0.549 5.208 4.660 -0.001 0.000 0.324 33 W C 0.030 176.486 176.519 -0.105 0.000 1.196 33 W CA -0.162 57.072 57.345 -0.186 0.000 1.206 33 W CB 1.802 31.206 29.460 -0.094 0.000 1.385 33 W HN 0.657 nan 8.180 nan 0.000 0.522 34 G N 2.265 110.432 108.800 -1.055 0.000 2.705 34 G HA2 -0.230 3.728 3.960 -0.002 0.000 0.193 34 G HA3 -0.230 3.728 3.960 -0.002 0.000 0.193 34 G C 0.633 175.229 174.900 -0.507 0.000 1.015 34 G CA 0.175 44.700 45.100 -0.959 0.000 0.743 34 G HN 0.421 nan 8.290 nan 0.000 0.476 35 Q N 0.384 119.946 119.800 -0.397 0.000 2.360 35 Q HA 0.166 4.505 4.340 -0.002 0.000 0.202 35 Q C 1.041 176.941 176.000 -0.167 0.000 0.915 35 Q CA 0.534 56.242 55.803 -0.158 0.000 0.943 35 Q CB 0.082 28.887 28.738 0.111 0.000 1.064 35 Q HN 0.649 nan 8.270 nan 0.000 0.511 36 N N 0.539 119.054 118.700 -0.309 0.000 2.738 36 N HA -0.199 4.540 4.740 -0.002 0.000 0.249 36 N C 0.696 176.125 175.510 -0.134 0.000 1.047 36 N CA 0.833 53.754 53.050 -0.215 0.000 0.707 36 N CB -1.213 37.187 38.487 -0.145 0.000 0.937 36 N HN 0.142 nan 8.380 nan 0.000 0.545 37 S N -0.714 114.874 115.700 -0.186 0.000 2.374 37 S HA -0.116 4.353 4.470 -0.002 0.000 0.227 37 S C 1.736 176.300 174.600 -0.062 0.000 1.037 37 S CA 1.770 59.924 58.200 -0.078 0.000 1.024 37 S CB -0.228 62.879 63.200 -0.155 0.000 0.861 37 S HN 0.691 nan 8.310 nan 0.000 0.456 38 A N -0.663 122.102 122.820 -0.093 0.000 2.178 38 A HA 0.492 4.811 4.320 -0.002 0.000 0.211 38 A C 1.949 179.514 177.584 -0.031 0.000 1.157 38 A CA 1.165 53.168 52.037 -0.056 0.000 0.780 38 A CB -1.037 17.933 19.000 -0.049 0.000 0.828 38 A HN 1.380 nan 8.150 nan 0.000 0.476 39 G N -0.838 107.942 108.800 -0.033 0.000 2.363 39 G HA2 -0.362 3.597 3.960 -0.002 0.000 0.238 39 G HA3 -0.362 3.597 3.960 -0.002 0.000 0.238 39 G C 1.086 175.981 174.900 -0.008 0.000 1.062 39 G CA 1.351 46.440 45.100 -0.018 0.000 0.629 39 G HN 1.356 nan 8.290 nan 0.000 0.514 40 T N -0.660 113.896 114.554 0.005 0.000 3.273 40 T HA 0.506 4.854 4.350 -0.002 0.000 0.254 40 T C 0.702 175.441 174.700 0.065 0.000 1.002 40 T CA 0.847 62.964 62.100 0.029 0.000 0.913 40 T CB 0.525 69.415 68.868 0.037 0.000 1.056 40 T HN 0.738 nan 8.240 nan 0.000 0.576 41 Q N 1.497 121.326 119.800 0.049 0.000 2.263 41 Q HA 0.051 4.390 4.340 -0.002 0.000 0.289 41 Q C -0.199 175.902 176.000 0.168 0.000 1.061 41 Q CA 0.458 56.335 55.803 0.123 0.000 0.927 41 Q CB 0.483 29.193 28.738 -0.046 0.000 1.154 41 Q HN 0.557 nan 8.270 nan 0.000 0.378 42 E N 1.570 121.926 120.200 0.260 0.000 2.330 42 E HA 0.219 4.568 4.350 -0.002 0.000 0.256 42 E C -0.206 176.485 176.600 0.152 0.000 1.146 42 E CA -0.417 55.989 56.400 0.010 0.000 0.945 42 E CB 0.970 30.451 29.700 -0.365 0.000 1.182 42 E HN 0.816 nan 8.360 nan 0.000 0.480 43 S N 0.259 115.931 115.700 -0.047 0.000 2.576 43 S HA -0.055 4.414 4.470 -0.002 0.000 0.272 43 S C 1.067 175.491 174.600 -0.293 0.000 1.352 43 S CA -0.537 57.651 58.200 -0.019 0.000 1.021 43 S CB 0.610 63.718 63.200 -0.153 0.000 0.887 43 S HN 0.558 nan 8.310 nan 0.000 0.542 44 L N 2.173 122.944 121.223 -0.754 0.000 2.013 44 L HA -0.025 4.314 4.340 -0.002 0.000 0.212 44 L C 2.591 178.953 176.870 -0.846 0.000 1.073 44 L CA 2.551 56.567 54.840 -1.373 0.000 0.753 44 L CB -1.601 39.449 42.059 -1.681 0.000 0.890 44 L HN 0.942 nan 8.230 nan 0.000 0.432 45 A N -1.656 120.783 122.820 -0.635 0.000 1.933 45 A HA -0.207 4.112 4.320 -0.002 0.000 0.218 45 A C 2.244 179.549 177.584 -0.465 0.000 1.175 45 A CA 2.201 53.934 52.037 -0.507 0.000 0.628 45 A CB -1.245 17.532 19.000 -0.370 0.000 0.814 45 A HN 0.555 nan 8.150 nan 0.000 0.444 46 T N -0.870 113.384 114.554 -0.500 0.000 2.699 46 T HA -0.198 4.151 4.350 -0.002 0.000 0.268 46 T C 1.674 176.011 174.700 -0.605 0.000 1.036 46 T CA 2.046 63.821 62.100 -0.543 0.000 1.147 46 T CB -0.473 67.997 68.868 -0.663 0.000 0.862 46 T HN 0.612 nan 8.240 nan 0.000 0.446 47 Y N 0.490 120.510 120.300 -0.467 0.000 2.263 47 Y HA -0.003 4.545 4.550 -0.002 0.000 0.292 47 Y C 2.888 178.635 175.900 -0.256 0.000 1.130 47 Y CA -0.497 57.292 58.100 -0.519 0.000 1.179 47 Y CB -1.174 36.978 38.460 -0.513 0.000 0.998 47 Y HN 0.253 nan 8.280 nan 0.000 0.532 48 c N 0.116 118.444 118.600 -0.454 0.000 2.411 48 c HA -0.189 4.379 4.570 -0.002 0.000 0.279 48 c C 2.171 176.168 174.090 -0.154 0.000 1.288 48 c CA 1.185 57.241 56.329 -0.456 0.000 1.764 48 c CB -0.989 41.100 42.510 -0.701 0.000 1.974 48 c HN 0.539 nan 8.230 nan 0.000 0.498 49 E N 0.767 120.866 120.200 -0.169 0.000 2.489 49 E HA -0.059 4.290 4.350 -0.002 0.000 0.193 49 E C 1.989 178.577 176.600 -0.019 0.000 1.057 49 E CA 0.716 57.053 56.400 -0.104 0.000 0.866 49 E CB 0.027 29.639 29.700 -0.146 0.000 0.916 49 E HN 0.802 nan 8.360 nan 0.000 0.500 50 S N -0.708 115.028 115.700 0.060 0.000 2.478 50 S HA -0.011 4.458 4.470 -0.002 0.000 0.222 50 S C 1.221 175.926 174.600 0.175 0.000 1.008 50 S CA 0.378 58.682 58.200 0.174 0.000 0.928 50 S CB 0.182 63.645 63.200 0.438 0.000 0.781 50 S HN 0.065 nan 8.310 nan 0.000 0.518 51 S N 0.671 116.466 115.700 0.158 0.000 3.127 51 S HA -0.141 4.328 4.470 -0.002 0.000 0.281 51 S C 0.193 174.855 174.600 0.104 0.000 1.293 51 S CA 1.118 59.384 58.200 0.110 0.000 1.156 51 S CB -1.811 61.424 63.200 0.059 0.000 1.389 51 S HN 0.698 nan 8.310 nan 0.000 0.672 52 D N 0.646 121.145 120.400 0.164 0.000 2.367 52 D HA 0.485 5.124 4.640 -0.002 0.000 0.207 52 D C 0.643 176.955 176.300 0.021 0.000 1.034 52 D CA 1.034 55.060 54.000 0.044 0.000 0.861 52 D CB 0.445 41.193 40.800 -0.087 0.000 0.943 52 D HN 0.689 nan 8.370 nan 0.000 0.515 53 A N 0.123 123.019 122.820 0.128 0.000 2.498 53 A HA 0.487 4.806 4.320 -0.002 0.000 0.298 53 A C -0.254 177.291 177.584 -0.065 0.000 1.075 53 A CA -0.626 51.375 52.037 -0.060 0.000 0.714 53 A CB 1.743 20.624 19.000 -0.199 0.000 1.299 53 A HN -0.224 nan 8.150 nan 0.000 0.407 54 D N 0.111 120.376 120.400 -0.225 0.000 2.482 54 D HA 0.219 4.858 4.640 -0.002 0.000 0.251 54 D C -0.085 176.114 176.300 -0.169 0.000 1.073 54 D CA 0.997 54.935 54.000 -0.104 0.000 0.892 54 D CB 0.696 41.440 40.800 -0.093 0.000 1.202 54 D HN 0.497 nan 8.370 nan 0.000 0.496 55 I N 0.822 121.117 120.570 -0.458 0.000 2.498 55 I HA 0.299 4.468 4.170 -0.002 0.000 0.290 55 I C -1.237 174.433 176.117 -0.745 0.000 1.032 55 I CA -0.730 60.308 61.300 -0.437 0.000 1.073 55 I CB 1.931 39.649 38.000 -0.470 0.000 1.251 55 I HN -0.323 nan 8.210 nan 0.000 0.426 56 F N 6.158 125.939 119.950 -0.281 0.000 2.493 56 F HA 0.545 5.071 4.527 -0.002 0.000 0.329 56 F C -0.408 175.217 175.800 -0.291 0.000 1.126 56 F CA -0.606 57.226 58.000 -0.281 0.000 0.937 56 F CB 1.597 40.439 39.000 -0.263 0.000 1.146 56 F HN 0.124 nan 8.300 nan 0.000 0.442 57 L N 5.129 126.202 121.223 -0.250 0.000 2.295 57 L HA 0.440 4.779 4.340 -0.002 0.000 0.281 57 L C -0.656 176.207 176.870 -0.011 0.000 1.018 57 L CA -0.503 54.181 54.840 -0.259 0.000 0.841 57 L CB 0.881 42.462 42.059 -0.797 0.000 1.218 57 L HN 0.470 nan 8.230 nan 0.000 0.424 58 L N 2.914 124.209 121.223 0.119 0.000 2.433 58 L HA 0.229 4.568 4.340 -0.002 0.000 0.275 58 L C 0.142 177.244 176.870 0.387 0.000 1.128 58 L CA 0.189 55.218 54.840 0.315 0.000 0.875 58 L CB 0.368 42.587 42.059 0.267 0.000 1.171 58 L HN 0.603 nan 8.230 nan 0.000 0.463 59 S N 4.169 120.005 115.700 0.226 0.000 2.594 59 S HA 0.744 5.213 4.470 -0.002 0.000 0.322 59 S C -0.758 173.674 174.600 -0.281 0.000 1.085 59 S CA -0.447 57.408 58.200 -0.575 0.000 1.116 59 S CB 0.465 62.996 63.200 -1.116 0.000 0.979 59 S HN 0.305 nan 8.310 nan 0.000 0.465 60 F N 0.819 120.744 119.950 -0.042 0.000 2.668 60 F HA 0.399 4.925 4.527 -0.002 0.000 0.309 60 F C -0.707 175.050 175.800 -0.071 0.000 1.117 60 F CA -1.149 56.893 58.000 0.070 0.000 0.951 60 F CB 1.141 40.200 39.000 0.098 0.000 1.323 60 F HN 0.331 nan 8.300 nan 0.000 0.451 61 L N 3.731 125.144 121.223 0.316 0.000 2.401 61 L HA 0.284 4.622 4.340 -0.002 0.000 0.283 61 L C 0.855 177.913 176.870 0.312 0.000 1.151 61 L CA 0.033 55.033 54.840 0.267 0.000 0.942 61 L CB -0.478 41.738 42.059 0.262 0.000 1.283 61 L HN 0.587 nan 8.230 nan 0.000 0.442 62 N N 2.936 121.770 118.700 0.225 0.000 2.336 62 N HA -0.021 4.718 4.740 -0.002 0.000 0.189 62 N C -0.044 175.548 175.510 0.138 0.000 1.113 62 N CA 0.064 53.203 53.050 0.147 0.000 0.858 62 N CB 0.229 38.798 38.487 0.136 0.000 0.970 62 N HN 0.733 nan 8.380 nan 0.000 0.471 63 Q N 0.080 119.992 119.800 0.186 0.000 2.274 63 Q HA 0.473 4.812 4.340 -0.002 0.000 0.268 63 Q C -1.861 174.265 176.000 0.209 0.000 1.015 63 Q CA -0.793 55.059 55.803 0.083 0.000 0.775 63 Q CB 1.217 30.007 28.738 0.087 0.000 1.256 63 Q HN 0.190 nan 8.270 nan 0.000 0.442 64 F N 1.131 121.075 119.950 -0.011 0.000 2.744 64 F HA 0.531 5.058 4.527 -0.001 0.000 0.311 64 F C -2.665 172.934 175.800 -0.337 0.000 1.144 64 F CA -1.880 56.016 58.000 -0.174 0.000 0.938 64 F CB 0.467 39.261 39.000 -0.344 0.000 1.292 64 F HN 0.259 nan 8.300 nan 0.000 0.444 65 P HA -0.025 nan 4.420 nan 0.000 0.218 65 P C 0.122 177.553 177.300 0.218 0.000 1.149 65 P CA 1.491 64.561 63.100 -0.049 0.000 0.817 65 P CB -0.023 31.724 31.700 0.078 0.000 0.785 66 T N 1.927 116.562 114.554 0.135 0.000 2.761 66 T HA 0.137 4.486 4.350 -0.002 0.000 0.287 66 T C 0.464 175.283 174.700 0.199 0.000 0.931 66 T CA -0.026 62.164 62.100 0.150 0.000 1.164 66 T CB -0.507 68.409 68.868 0.081 0.000 0.876 66 T HN -0.074 nan 8.240 nan 0.000 0.534 67 L N 3.189 124.565 121.223 0.255 0.000 2.453 67 L HA 0.485 4.824 4.340 -0.002 0.000 0.272 67 L C 1.061 178.073 176.870 0.238 0.000 1.182 67 L CA -0.074 54.954 54.840 0.314 0.000 0.858 67 L CB 0.240 42.490 42.059 0.318 0.000 1.120 67 L HN 0.738 nan 8.230 nan 0.000 0.474 68 G N 4.095 113.050 108.800 0.258 0.000 2.753 68 G HA2 0.629 4.588 3.960 -0.002 0.000 0.295 68 G HA3 0.629 4.588 3.960 -0.002 0.000 0.295 68 G C -1.328 173.685 174.900 0.187 0.000 1.437 68 G CA -0.503 44.711 45.100 0.190 0.000 1.094 68 G HN 0.354 nan 8.290 nan 0.000 0.540 69 L N 1.698 123.002 121.223 0.135 0.000 2.319 69 L HA 0.676 5.015 4.340 -0.002 0.000 0.267 69 L C -0.314 176.479 176.870 -0.128 0.000 1.011 69 L CA -1.177 53.658 54.840 -0.008 0.000 0.818 69 L CB 2.548 44.634 42.059 0.045 0.000 1.316 69 L HN 0.512 nan 8.230 nan 0.000 0.432 70 N N 0.948 119.411 118.700 -0.395 0.000 2.425 70 N HA 0.324 5.063 4.740 -0.002 0.000 0.289 70 N C -1.539 173.649 175.510 -0.536 0.000 1.074 70 N CA -0.305 52.586 53.050 -0.265 0.000 0.905 70 N CB 1.542 39.997 38.487 -0.054 0.000 1.586 70 N HN 0.397 nan 8.380 nan 0.000 0.490 71 F N 2.705 122.704 119.950 0.081 0.000 2.790 71 F HA 0.484 5.011 4.527 -0.001 0.000 0.371 71 F C 1.199 176.927 175.800 -0.120 0.000 1.293 71 F CA 0.371 58.341 58.000 -0.049 0.000 1.205 71 F CB -0.006 39.002 39.000 0.013 0.000 1.047 71 F HN 0.757 nan 8.300 nan 0.000 0.510 72 A N 1.776 124.624 122.820 0.046 0.000 5.391 72 A HA -0.458 3.861 4.320 -0.002 0.000 0.315 72 A C 1.765 179.370 177.584 0.036 0.000 1.874 72 A CA 2.127 54.172 52.037 0.013 0.000 0.714 72 A CB -1.524 17.445 19.000 -0.051 0.000 1.335 72 A HN 0.627 nan 8.150 nan 0.000 0.382 73 N N 0.916 119.619 118.700 0.006 0.000 2.515 73 N HA 0.353 5.092 4.740 -0.002 0.000 0.185 73 N C 1.108 176.651 175.510 0.056 0.000 1.109 73 N CA 1.990 55.056 53.050 0.028 0.000 0.903 73 N CB -0.644 37.850 38.487 0.012 0.000 0.969 73 N HN 1.361 nan 8.380 nan 0.000 0.450 74 A N -1.054 121.807 122.820 0.068 0.000 2.238 74 A HA 0.281 4.600 4.320 -0.002 0.000 0.208 74 A C 0.473 178.171 177.584 0.191 0.000 1.177 74 A CA 0.123 52.241 52.037 0.136 0.000 0.804 74 A CB -0.552 18.530 19.000 0.138 0.000 0.823 74 A HN 0.480 nan 8.150 nan 0.000 0.482 75 c N -1.083 117.636 118.600 0.199 0.000 3.146 75 c HA 0.540 5.109 4.570 -0.002 0.000 0.405 75 c C 0.721 174.912 174.090 0.169 0.000 1.012 75 c CA 0.109 56.565 56.329 0.213 0.000 1.217 75 c CB 0.926 43.653 42.510 0.361 0.000 1.599 75 c HN 0.629 nan 8.230 nan 0.000 0.567 76 S N 1.996 117.762 115.700 0.111 0.000 2.684 76 S HA 0.219 4.688 4.470 -0.002 0.000 0.268 76 S C -0.195 174.441 174.600 0.061 0.000 1.075 76 S CA 0.173 58.424 58.200 0.085 0.000 1.184 76 S CB -0.223 63.014 63.200 0.061 0.000 1.129 76 S HN 0.798 nan 8.310 nan 0.000 0.630 77 D N 3.127 123.549 120.400 0.036 0.000 2.357 77 D HA 0.520 5.159 4.640 -0.002 0.000 0.242 77 D C 0.173 176.481 176.300 0.013 0.000 1.153 77 D CA 0.936 54.934 54.000 -0.003 0.000 0.918 77 D CB 1.392 42.148 40.800 -0.073 0.000 1.181 77 D HN 0.503 nan 8.370 nan 0.000 0.435 78 T N -1.124 113.430 114.554 -0.001 0.000 2.883 78 T HA 0.537 4.885 4.350 -0.002 0.000 0.296 78 T C -0.013 174.657 174.700 -0.051 0.000 1.117 78 T CA -0.841 61.267 62.100 0.014 0.000 1.006 78 T CB 0.245 69.166 68.868 0.090 0.000 1.191 78 T HN 0.157 nan 8.240 nan 0.000 0.508 79 F N 1.011 121.026 119.950 0.108 0.000 2.532 79 F HA 0.298 4.823 4.527 -0.002 0.000 0.323 79 F C 2.400 178.229 175.800 0.047 0.000 1.234 79 F CA -0.018 58.012 58.000 0.050 0.000 1.323 79 F CB 0.095 39.078 39.000 -0.028 0.000 1.183 79 F HN 0.686 nan 8.300 nan 0.000 0.589 80 S N -0.006 115.838 115.700 0.241 0.000 2.400 80 S HA -0.209 4.259 4.470 -0.002 0.000 0.232 80 S C 1.356 176.028 174.600 0.120 0.000 1.025 80 S CA 1.573 59.857 58.200 0.139 0.000 0.993 80 S CB -0.506 62.757 63.200 0.106 0.000 0.808 80 S HN 0.745 nan 8.310 nan 0.000 0.478 81 D N -0.386 120.096 120.400 0.137 0.000 2.340 81 D HA 0.226 4.864 4.640 -0.002 0.000 0.220 81 D C 1.209 177.574 176.300 0.108 0.000 1.039 81 D CA 0.780 54.837 54.000 0.095 0.000 0.866 81 D CB -0.420 40.415 40.800 0.057 0.000 0.913 81 D HN 0.400 nan 8.370 nan 0.000 0.523 82 G N -0.119 108.766 108.800 0.142 0.000 2.213 82 G HA2 -0.247 3.712 3.960 -0.002 0.000 0.226 82 G HA3 -0.247 3.712 3.960 -0.002 0.000 0.226 82 G C -0.047 174.951 174.900 0.162 0.000 0.992 82 G CA -0.002 45.174 45.100 0.127 0.000 0.632 82 G HN 0.467 nan 8.290 nan 0.000 0.511 83 L N 2.614 123.969 121.223 0.220 0.000 2.455 83 L HA 0.568 4.907 4.340 -0.002 0.000 0.272 83 L C 0.935 177.993 176.870 0.315 0.000 1.174 83 L CA -0.388 54.610 54.840 0.263 0.000 0.869 83 L CB 0.378 42.589 42.059 0.253 0.000 1.130 83 L HN 0.225 nan 8.230 nan 0.000 0.474 84 L N 5.758 127.130 121.223 0.249 0.000 2.525 84 L HA 0.045 4.383 4.340 -0.002 0.000 0.278 84 L C 0.077 177.081 176.870 0.224 0.000 1.218 84 L CA 0.408 55.382 54.840 0.224 0.000 0.878 84 L CB -0.105 42.111 42.059 0.263 0.000 1.127 84 L HN 0.690 nan 8.230 nan 0.000 0.492 85 H N 2.866 121.882 119.070 -0.090 0.000 2.646 85 H HA 0.336 4.891 4.556 -0.002 0.000 0.328 85 H C -1.206 174.091 175.328 -0.052 0.000 0.998 85 H CA -0.854 55.024 56.048 -0.283 0.000 1.225 85 H CB 1.243 30.465 29.762 -0.901 0.000 1.457 85 H HN 0.639 nan 8.280 nan 0.000 0.505 86 c N 5.224 123.970 118.600 0.244 0.000 2.816 86 c HA 0.078 4.647 4.570 -0.002 0.000 0.255 86 c C 1.848 176.049 174.090 0.184 0.000 1.141 86 c CA -0.379 56.090 56.329 0.235 0.000 1.554 86 c CB -0.703 42.085 42.510 0.464 0.000 1.778 86 c HN 0.976 nan 8.230 nan 0.000 0.429 87 T N -0.779 113.764 114.554 -0.019 0.000 2.821 87 T HA -0.217 4.131 4.350 -0.002 0.000 0.267 87 T C 1.684 176.378 174.700 -0.009 0.000 1.046 87 T CA 1.581 63.664 62.100 -0.028 0.000 1.139 87 T CB -0.027 68.763 68.868 -0.129 0.000 0.871 87 T HN 0.523 nan 8.240 nan 0.000 0.454 88 Q N 1.222 121.010 119.800 -0.019 0.000 2.079 88 Q HA 0.101 4.439 4.340 -0.002 0.000 0.200 88 Q C 2.151 178.098 176.000 -0.089 0.000 0.974 88 Q CA 1.422 57.196 55.803 -0.048 0.000 0.840 88 Q CB -0.711 28.006 28.738 -0.035 0.000 0.898 88 Q HN 0.712 nan 8.270 nan 0.000 0.430 89 I N 0.233 120.768 120.570 -0.058 0.000 2.208 89 I HA -0.317 3.852 4.170 -0.002 0.000 0.245 89 I C 2.243 178.197 176.117 -0.273 0.000 1.097 89 I CA 1.048 62.220 61.300 -0.212 0.000 1.363 89 I CB -0.634 37.241 38.000 -0.209 0.000 1.051 89 I HN 0.288 nan 8.210 nan 0.000 0.413 90 A N 0.673 123.454 122.820 -0.064 0.000 1.892 90 A HA -0.267 4.052 4.320 -0.002 0.000 0.218 90 A C 2.222 179.747 177.584 -0.097 0.000 1.188 90 A CA 2.038 54.062 52.037 -0.023 0.000 0.631 90 A CB -0.694 18.402 19.000 0.160 0.000 0.822 90 A HN 0.480 nan 8.150 nan 0.000 0.447 91 E N -0.475 119.669 120.200 -0.093 0.000 2.077 91 E HA -0.195 4.154 4.350 -0.002 0.000 0.193 91 E C 1.528 178.020 176.600 -0.179 0.000 0.989 91 E CA 1.256 57.588 56.400 -0.113 0.000 0.800 91 E CB -0.215 29.426 29.700 -0.098 0.000 0.746 91 E HN 0.556 nan 8.360 nan 0.000 0.452 92 D N 0.491 120.743 120.400 -0.245 0.000 2.149 92 D HA -0.076 4.563 4.640 -0.002 0.000 0.201 92 D C 1.897 177.966 176.300 -0.386 0.000 0.972 92 D CA 0.597 54.394 54.000 -0.340 0.000 0.835 92 D CB -0.107 40.430 40.800 -0.437 0.000 0.966 92 D HN 0.143 nan 8.370 nan 0.000 0.476 93 I N 1.027 121.366 120.570 -0.386 0.000 2.163 93 I HA -0.283 3.885 4.170 -0.002 0.000 0.243 93 I C 2.173 178.136 176.117 -0.257 0.000 1.085 93 I CA 1.333 62.415 61.300 -0.363 0.000 1.347 93 I CB -0.186 37.599 38.000 -0.358 0.000 1.044 93 I HN 0.022 nan 8.210 nan 0.000 0.408 94 E N 0.011 120.093 120.200 -0.196 0.000 2.077 94 E HA -0.183 4.166 4.350 -0.002 0.000 0.193 94 E C 2.143 178.650 176.600 -0.155 0.000 0.989 94 E CA 1.822 58.137 56.400 -0.143 0.000 0.800 94 E CB -0.118 29.520 29.700 -0.102 0.000 0.746 94 E HN 0.468 nan 8.360 nan 0.000 0.452 95 T N 0.448 114.890 114.554 -0.187 0.000 2.708 95 T HA -0.173 4.176 4.350 -0.002 0.000 0.266 95 T C 2.107 176.679 174.700 -0.213 0.000 1.037 95 T CA 1.084 63.072 62.100 -0.187 0.000 1.146 95 T CB -0.426 68.317 68.868 -0.208 0.000 0.865 95 T HN 0.297 nan 8.240 nan 0.000 0.435 96 c N 1.373 119.800 118.600 -0.289 0.000 2.413 96 c HA -0.116 4.453 4.570 -0.002 0.000 0.276 96 c C 2.937 176.903 174.090 -0.207 0.000 1.236 96 c CA 0.744 56.876 56.329 -0.327 0.000 1.735 96 c CB -1.190 41.035 42.510 -0.475 0.000 2.031 96 c HN 0.613 nan 8.230 nan 0.000 0.474 97 Q N 0.939 120.632 119.800 -0.177 0.000 2.119 97 Q HA -0.159 4.180 4.340 -0.002 0.000 0.201 97 Q C 2.424 178.369 176.000 -0.092 0.000 0.972 97 Q CA 1.949 57.681 55.803 -0.118 0.000 0.847 97 Q CB -0.286 28.386 28.738 -0.109 0.000 0.903 97 Q HN 0.864 nan 8.270 nan 0.000 0.433 98 S N 0.652 116.293 115.700 -0.099 0.000 2.400 98 S HA -0.137 4.332 4.470 -0.002 0.000 0.232 98 S C 1.663 176.222 174.600 -0.069 0.000 1.025 98 S CA 0.961 59.114 58.200 -0.077 0.000 0.993 98 S CB -0.318 62.834 63.200 -0.080 0.000 0.808 98 S HN 0.350 nan 8.310 nan 0.000 0.478 99 L N 1.091 122.263 121.223 -0.084 0.000 2.627 99 L HA 0.340 4.679 4.340 -0.002 0.000 0.232 99 L C 1.764 178.609 176.870 -0.043 0.000 1.150 99 L CA 0.279 55.079 54.840 -0.066 0.000 0.917 99 L CB -0.551 41.456 42.059 -0.087 0.000 1.104 99 L HN 0.632 nan 8.230 nan 0.000 0.445 100 G N -0.409 108.366 108.800 -0.042 0.000 2.157 100 G HA2 -0.220 3.739 3.960 -0.002 0.000 0.248 100 G HA3 -0.220 3.739 3.960 -0.002 0.000 0.248 100 G C 0.217 175.110 174.900 -0.012 0.000 0.979 100 G CA -0.202 44.885 45.100 -0.022 0.000 0.650 100 G HN 0.197 nan 8.290 nan 0.000 0.529 101 K N 0.516 120.906 120.400 -0.017 0.000 2.118 101 K HA 0.544 4.863 4.320 -0.002 0.000 0.264 101 K C 0.371 176.969 176.600 -0.004 0.000 1.000 101 K CA -0.320 55.989 56.287 0.036 0.000 0.929 101 K CB 1.141 33.700 32.500 0.098 0.000 1.021 101 K HN 0.334 nan 8.250 nan 0.000 0.463 102 K N 0.792 121.195 120.400 0.004 0.000 2.185 102 K HA 0.418 4.736 4.320 -0.002 0.000 0.269 102 K C -0.690 175.907 176.600 -0.006 0.000 0.987 102 K CA -0.739 55.516 56.287 -0.054 0.000 0.865 102 K CB 1.544 33.937 32.500 -0.177 0.000 1.090 102 K HN 0.142 nan 8.250 nan 0.000 0.450 103 V N 4.810 124.695 119.914 -0.049 0.000 2.376 103 V HA 0.285 4.404 4.120 -0.002 0.000 0.287 103 V C -0.954 175.092 176.094 -0.079 0.000 1.015 103 V CA -0.919 61.343 62.300 -0.065 0.000 0.834 103 V CB 0.988 32.710 31.823 -0.169 0.000 1.001 103 V HN 0.526 nan 8.190 nan 0.000 0.428 104 L N 4.817 126.005 121.223 -0.059 0.000 2.331 104 L HA 0.588 4.927 4.340 -0.002 0.000 0.275 104 L C -0.341 176.503 176.870 -0.043 0.000 1.022 104 L CA -0.535 54.265 54.840 -0.066 0.000 0.812 104 L CB 1.592 43.663 42.059 0.020 0.000 1.257 104 L HN 0.561 nan 8.230 nan 0.000 0.435 105 L N 1.574 122.750 121.223 -0.077 0.000 2.281 105 L HA 0.420 4.759 4.340 -0.002 0.000 0.285 105 L C 0.265 177.245 176.870 0.182 0.000 1.074 105 L CA 0.565 55.455 54.840 0.085 0.000 0.817 105 L CB 1.048 43.130 42.059 0.037 0.000 1.168 105 L HN 0.611 nan 8.230 nan 0.000 0.434 106 S N 5.002 120.865 115.700 0.272 0.000 2.465 106 S HA 0.543 5.012 4.470 -0.002 0.000 0.279 106 S C -0.351 174.507 174.600 0.431 0.000 1.201 106 S CA -0.603 57.826 58.200 0.382 0.000 1.053 106 S CB 0.073 63.639 63.200 0.610 0.000 0.953 106 S HN 0.521 nan 8.310 nan 0.000 0.488 107 L N 5.462 126.819 121.223 0.223 0.000 2.292 107 L HA 0.678 5.017 4.340 -0.002 0.000 0.284 107 L C 1.195 178.071 176.870 0.011 0.000 1.065 107 L CA 1.324 56.245 54.840 0.135 0.000 0.806 107 L CB 0.881 42.913 42.059 -0.046 0.000 1.175 107 L HN 1.006 nan 8.230 nan 0.000 0.431 108 G N 1.975 110.668 108.800 -0.179 0.000 3.110 108 G HA2 0.342 4.301 3.960 -0.002 0.000 0.238 108 G HA3 0.342 4.301 3.960 -0.002 0.000 0.238 108 G C 0.252 174.672 174.900 -0.800 0.000 1.647 108 G CA -0.281 44.313 45.100 -0.842 0.000 1.146 108 G HN 1.646 nan 8.290 nan 0.000 0.545 109 G N -0.533 107.701 108.800 -0.943 0.000 2.690 109 G HA2 0.463 4.422 3.960 -0.002 0.000 0.686 109 G HA3 0.463 4.422 3.960 -0.002 0.000 0.686 109 G C 0.422 175.065 174.900 -0.428 0.000 1.277 109 G CA 0.927 45.252 45.100 -1.292 0.000 0.799 109 G HN 2.507 nan 8.290 nan 0.000 0.613 110 A N 1.123 123.741 122.820 -0.337 0.000 2.520 110 A HA 0.792 5.111 4.320 -0.002 0.000 0.235 110 A C 1.623 179.146 177.584 -0.103 0.000 1.065 110 A CA 1.834 53.769 52.037 -0.170 0.000 0.764 110 A CB -0.429 18.471 19.000 -0.167 0.000 1.002 110 A HN 2.974 nan 8.150 nan 0.000 0.502 111 S N 1.100 116.751 115.700 -0.081 0.000 3.460 111 S HA 0.323 4.791 4.470 -0.002 0.000 0.637 111 S C 1.295 175.878 174.600 -0.029 0.000 2.505 111 S CA 0.508 58.668 58.200 -0.066 0.000 2.686 111 S CB -1.836 61.344 63.200 -0.033 0.000 0.330 111 S HN 3.395 nan 8.310 nan 0.000 1.795 112 G N -0.573 108.215 108.800 -0.020 0.000 2.758 112 G HA2 0.335 4.294 3.960 -0.002 0.000 0.686 112 G HA3 0.335 4.294 3.960 -0.002 0.000 0.686 112 G C -0.272 174.582 174.900 -0.077 0.000 1.389 112 G CA 0.037 45.159 45.100 0.036 0.000 0.845 112 G HN 2.153 nan 8.290 nan 0.000 0.572 113 S N 1.106 116.790 115.700 -0.027 0.000 2.395 113 S HA 0.678 5.147 4.470 -0.002 0.000 0.207 113 S C -0.731 173.711 174.600 -0.263 0.000 1.454 113 S CA -0.092 57.992 58.200 -0.194 0.000 1.211 113 S CB 0.434 63.572 63.200 -0.103 0.000 1.093 113 S HN 1.504 nan 8.310 nan 0.000 0.472 114 Y N 0.316 120.310 120.300 -0.511 0.000 2.592 114 Y HA 0.884 5.433 4.550 -0.001 0.000 0.334 114 Y C -1.543 173.958 175.900 -0.664 0.000 1.136 114 Y CA -1.607 55.950 58.100 -0.905 0.000 1.042 114 Y CB 1.012 38.392 38.460 -1.800 0.000 1.325 114 Y HN 0.290 nan 8.280 nan 0.000 0.457 115 L N 2.245 123.122 121.223 -0.577 0.000 2.789 115 L HA 0.585 4.924 4.340 -0.002 0.000 0.254 115 L C -2.320 174.238 176.870 -0.520 0.000 0.952 115 L CA -0.834 53.774 54.840 -0.387 0.000 0.942 115 L CB 1.798 43.699 42.059 -0.263 0.000 1.502 115 L HN 0.633 nan 8.230 nan 0.000 0.425 116 F N 1.701 121.603 119.950 -0.080 0.000 2.436 116 F HA 0.430 4.956 4.527 -0.002 0.000 0.340 116 F C 1.470 177.214 175.800 -0.094 0.000 1.113 116 F CA 0.193 58.125 58.000 -0.114 0.000 1.022 116 F CB 1.977 40.859 39.000 -0.197 0.000 1.128 116 F HN 0.593 nan 8.300 nan 0.000 0.466 117 S N 0.399 116.173 115.700 0.124 0.000 2.368 117 S HA -0.042 4.427 4.470 -0.002 0.000 0.224 117 S C 0.046 174.670 174.600 0.040 0.000 1.029 117 S CA 1.326 59.557 58.200 0.052 0.000 0.988 117 S CB -0.573 62.649 63.200 0.036 0.000 0.838 117 S HN 0.763 nan 8.310 nan 0.000 0.462 118 D N -1.461 118.964 120.400 0.042 0.000 2.713 118 D HA 0.333 4.971 4.640 -0.002 0.000 0.306 118 D C -0.565 175.690 176.300 -0.076 0.000 1.299 118 D CA -0.622 53.371 54.000 -0.012 0.000 0.823 118 D CB -0.127 40.663 40.800 -0.017 0.000 1.353 118 D HN -0.202 nan 8.370 nan 0.000 0.447 119 D N -0.448 119.894 120.400 -0.098 0.000 2.144 119 D HA -0.132 4.507 4.640 -0.002 0.000 0.199 119 D C 1.687 177.893 176.300 -0.156 0.000 0.984 119 D CA 1.593 55.502 54.000 -0.152 0.000 0.834 119 D CB -0.216 40.517 40.800 -0.112 0.000 0.955 119 D HN 0.288 nan 8.370 nan 0.000 0.465 120 S N -0.009 115.632 115.700 -0.098 0.000 2.356 120 S HA -0.229 4.240 4.470 -0.002 0.000 0.223 120 S C 1.885 176.438 174.600 -0.078 0.000 1.032 120 S CA 1.589 59.742 58.200 -0.077 0.000 1.005 120 S CB -0.133 63.041 63.200 -0.044 0.000 0.867 120 S HN 0.264 nan 8.310 nan 0.000 0.449 121 Q N 0.054 119.817 119.800 -0.061 0.000 2.084 121 Q HA -0.077 4.262 4.340 -0.002 0.000 0.202 121 Q C 2.130 178.053 176.000 -0.129 0.000 0.978 121 Q CA 1.523 57.320 55.803 -0.011 0.000 0.844 121 Q CB -0.428 28.360 28.738 0.083 0.000 0.898 121 Q HN 0.659 nan 8.270 nan 0.000 0.426 122 A N 0.466 123.012 122.820 -0.456 0.000 1.930 122 A HA -0.185 4.133 4.320 -0.002 0.000 0.217 122 A C 1.729 179.074 177.584 -0.398 0.000 1.175 122 A CA 1.461 52.929 52.037 -0.948 0.000 0.627 122 A CB -0.386 17.887 19.000 -1.211 0.000 0.815 122 A HN 0.509 nan 8.150 nan 0.000 0.443 123 E N -0.785 119.264 120.200 -0.251 0.000 2.072 123 E HA -0.113 4.236 4.350 -0.002 0.000 0.191 123 E C 2.011 178.556 176.600 -0.092 0.000 0.985 123 E CA 1.505 57.808 56.400 -0.162 0.000 0.801 123 E CB -0.283 29.336 29.700 -0.135 0.000 0.750 123 E HN 0.556 nan 8.360 nan 0.000 0.452 124 T N 0.871 115.401 114.554 -0.041 0.000 2.720 124 T HA -0.184 4.165 4.350 -0.002 0.000 0.268 124 T C 1.439 176.181 174.700 0.070 0.000 1.037 124 T CA 1.031 63.144 62.100 0.021 0.000 1.144 124 T CB -0.358 68.544 68.868 0.057 0.000 0.864 124 T HN 0.143 nan 8.240 nan 0.000 0.444 125 F N 1.984 121.901 119.950 -0.056 0.000 2.269 125 F HA 0.066 4.592 4.527 -0.001 0.000 0.301 125 F C 2.317 178.098 175.800 -0.031 0.000 1.082 125 F CA 0.383 58.390 58.000 0.012 0.000 1.360 125 F CB -0.620 38.451 39.000 0.117 0.000 1.041 125 F HN 0.137 nan 8.300 nan 0.000 0.512 126 A N -0.186 122.559 122.820 -0.125 0.000 1.883 126 A HA -0.305 4.014 4.320 -0.002 0.000 0.217 126 A C 2.116 179.600 177.584 -0.168 0.000 1.186 126 A CA 1.959 53.870 52.037 -0.211 0.000 0.624 126 A CB -1.009 17.866 19.000 -0.209 0.000 0.822 126 A HN 0.465 nan 8.150 nan 0.000 0.444 127 Q N -0.452 119.289 119.800 -0.099 0.000 2.084 127 Q HA -0.123 4.215 4.340 -0.002 0.000 0.202 127 Q C 2.039 178.034 176.000 -0.009 0.000 0.978 127 Q CA 2.554 58.355 55.803 -0.004 0.000 0.844 127 Q CB -0.849 27.891 28.738 0.002 0.000 0.898 127 Q HN 0.611 nan 8.270 nan 0.000 0.426 128 T N 0.774 115.252 114.554 -0.128 0.000 2.746 128 T HA -0.123 4.226 4.350 -0.002 0.000 0.267 128 T C 1.690 176.260 174.700 -0.218 0.000 1.039 128 T CA 1.409 63.401 62.100 -0.180 0.000 1.142 128 T CB -0.280 68.466 68.868 -0.202 0.000 0.866 128 T HN 0.232 nan 8.240 nan 0.000 0.444 129 L N -0.442 120.564 121.223 -0.361 0.000 2.083 129 L HA -0.063 4.276 4.340 -0.002 0.000 0.209 129 L C 2.510 179.550 176.870 0.283 0.000 1.083 129 L CA 1.314 56.101 54.840 -0.088 0.000 0.752 129 L CB -0.446 41.315 42.059 -0.498 0.000 0.899 129 L HN 0.498 nan 8.230 nan 0.000 0.433 130 W N 1.427 122.723 121.300 -0.007 0.000 2.379 130 W HA -0.211 4.448 4.660 -0.002 0.000 0.307 130 W C 1.893 178.451 176.519 0.066 0.000 1.200 130 W CA 1.258 58.658 57.345 0.091 0.000 1.297 130 W CB 0.089 29.546 29.460 -0.006 0.000 1.140 130 W HN 0.233 nan 8.180 nan 0.000 0.507 131 D N -0.495 119.901 120.400 -0.008 0.000 2.224 131 D HA -0.102 4.537 4.640 -0.002 0.000 0.205 131 D C 2.030 178.208 176.300 -0.203 0.000 0.965 131 D CA 1.581 55.486 54.000 -0.158 0.000 0.852 131 D CB -0.344 40.406 40.800 -0.084 0.000 0.947 131 D HN 0.109 nan 8.370 nan 0.000 0.494 132 T N -0.506 113.916 114.554 -0.220 0.000 2.894 132 T HA 0.020 4.369 4.350 -0.002 0.000 0.258 132 T C 1.301 175.648 174.700 -0.588 0.000 1.043 132 T CA 0.628 62.434 62.100 -0.490 0.000 1.141 132 T CB 0.063 68.523 68.868 -0.680 0.000 0.873 132 T HN 0.065 nan 8.240 nan 0.000 0.449 133 F N 0.306 120.335 119.950 0.131 0.000 2.740 133 F HA 0.472 4.998 4.527 -0.002 0.000 0.304 133 F C 1.728 177.642 175.800 0.190 0.000 1.098 133 F CA -0.670 57.481 58.000 0.251 0.000 1.258 133 F CB -0.223 39.056 39.000 0.465 0.000 1.061 133 F HN 0.153 nan 8.300 nan 0.000 0.598 134 G N -0.315 108.614 108.800 0.216 0.000 2.945 134 G HA2 0.226 4.185 3.960 -0.002 0.000 0.156 134 G HA3 0.226 4.185 3.960 -0.002 0.000 0.156 134 G C 0.299 174.863 174.900 -0.561 0.000 1.375 134 G CA -0.252 44.794 45.100 -0.091 0.000 1.039 134 G HN 0.151 nan 8.290 nan 0.000 0.586 135 E N -0.258 119.110 120.200 -1.386 0.000 2.465 135 E HA 0.212 4.561 4.350 -0.002 0.000 0.195 135 E C 1.203 177.248 176.600 -0.925 0.000 1.028 135 E CA -0.387 55.509 56.400 -0.839 0.000 0.899 135 E CB 0.453 29.963 29.700 -0.317 0.000 1.032 135 E HN 0.406 nan 8.360 nan 0.000 0.468 136 G N 0.782 108.688 108.800 -1.489 0.000 2.554 136 G HA2 -0.001 3.958 3.960 -0.002 0.000 0.238 136 G HA3 -0.001 3.958 3.960 -0.002 0.000 0.238 136 G C 0.882 175.585 174.900 -0.329 0.000 1.259 136 G CA 0.056 44.672 45.100 -0.807 0.000 0.843 136 G HN 0.170 nan 8.290 nan 0.000 0.582 137 T N -1.050 113.423 114.554 -0.135 0.000 3.054 137 T HA 0.281 4.630 4.350 -0.002 0.000 0.255 137 T C 1.264 175.928 174.700 -0.061 0.000 1.035 137 T CA 0.344 62.396 62.100 -0.080 0.000 0.941 137 T CB 0.378 69.232 68.868 -0.025 0.000 1.026 137 T HN 0.749 nan 8.240 nan 0.000 0.533 138 G N 1.481 110.247 108.800 -0.058 0.000 2.299 138 G HA2 0.461 4.420 3.960 -0.002 0.000 0.256 138 G HA3 0.461 4.420 3.960 -0.002 0.000 0.256 138 G C 0.283 175.137 174.900 -0.076 0.000 1.259 138 G CA -0.294 44.777 45.100 -0.047 0.000 0.943 138 G HN 0.684 nan 8.290 nan 0.000 0.479 139 A N 3.162 125.942 122.820 -0.067 0.000 2.444 139 A HA 0.576 4.895 4.320 -0.002 0.000 0.287 139 A C 0.821 178.340 177.584 -0.107 0.000 1.195 139 A CA 0.317 52.304 52.037 -0.082 0.000 0.858 139 A CB -0.207 18.756 19.000 -0.062 0.000 1.117 139 A HN 1.601 nan 8.150 nan 0.000 0.521 140 S N 1.787 117.398 115.700 -0.149 0.000 2.625 140 S HA 0.521 4.990 4.470 -0.002 0.000 0.271 140 S C -0.813 173.613 174.600 -0.291 0.000 1.161 140 S CA -1.032 57.050 58.200 -0.197 0.000 0.820 140 S CB 0.700 63.795 63.200 -0.175 0.000 1.137 140 S HN 0.652 nan 8.310 nan 0.000 0.470 141 E N 0.636 120.586 120.200 -0.417 0.000 2.366 141 E HA 0.187 4.536 4.350 -0.002 0.000 0.266 141 E C -0.451 175.814 176.600 -0.558 0.000 1.015 141 E CA 0.144 56.115 56.400 -0.714 0.000 0.906 141 E CB 0.485 29.481 29.700 -1.173 0.000 0.979 141 E HN 0.283 nan 8.360 nan 0.000 0.443 142 R N 4.581 124.854 120.500 -0.378 0.000 2.239 142 R HA 0.162 4.500 4.340 -0.002 0.000 0.332 142 R C -1.945 174.367 176.300 0.020 0.000 0.988 142 R CA -1.825 54.147 56.100 -0.212 0.000 0.859 142 R CB 1.014 31.246 30.300 -0.114 0.000 1.148 142 R HN 0.339 nan 8.270 nan 0.000 0.482 143 P HA -0.130 nan 4.420 nan 0.000 0.219 143 P C -0.050 177.275 177.300 0.042 0.000 1.146 143 P CA 1.217 64.329 63.100 0.020 0.000 0.808 143 P CB 0.249 31.804 31.700 -0.241 0.000 0.779 144 F N -1.337 118.798 119.950 0.308 0.000 2.772 144 F HA 0.214 4.740 4.527 -0.002 0.000 0.302 144 F C 0.966 176.868 175.800 0.171 0.000 1.136 144 F CA -0.914 57.226 58.000 0.234 0.000 1.322 144 F CB -0.966 38.167 39.000 0.222 0.000 0.967 144 F HN -0.192 nan 8.300 nan 0.000 0.513 145 D N -0.158 120.423 120.400 0.302 0.000 3.574 145 D HA -0.290 4.348 4.640 -0.002 0.000 0.153 145 D C 1.494 177.881 176.300 0.145 0.000 0.965 145 D CA 1.743 55.874 54.000 0.219 0.000 1.047 145 D CB -0.866 40.070 40.800 0.226 0.000 0.492 145 D HN 0.144 nan 8.370 nan 0.000 0.492 146 S N 0.389 116.156 115.700 0.112 0.000 2.561 146 S HA 0.296 4.765 4.470 -0.002 0.000 0.225 146 S C 0.726 175.370 174.600 0.074 0.000 0.977 146 S CA 0.540 58.781 58.200 0.069 0.000 0.926 146 S CB -0.037 63.189 63.200 0.043 0.000 0.769 146 S HN 0.631 nan 8.310 nan 0.000 0.533 147 A N 1.307 124.195 122.820 0.114 0.000 2.386 147 A HA 0.523 4.841 4.320 -0.002 0.000 0.248 147 A C -0.190 177.473 177.584 0.132 0.000 1.082 147 A CA -0.093 51.996 52.037 0.088 0.000 0.789 147 A CB 0.415 19.452 19.000 0.062 0.000 1.025 147 A HN 0.182 nan 8.150 nan 0.000 0.490 148 V N 3.062 123.027 119.914 0.085 0.000 2.525 148 V HA 0.376 4.495 4.120 -0.002 0.000 0.299 148 V C 0.235 176.386 176.094 0.095 0.000 1.034 148 V CA -0.543 61.831 62.300 0.124 0.000 0.863 148 V CB 1.328 33.204 31.823 0.089 0.000 0.999 148 V HN 1.048 nan 8.190 nan 0.000 0.423 149 V N 1.381 121.386 119.914 0.151 0.000 3.139 149 V HA 0.263 4.382 4.120 -0.002 0.000 0.307 149 V C 0.757 176.862 176.094 0.018 0.000 1.095 149 V CA 0.193 62.510 62.300 0.028 0.000 1.160 149 V CB 0.605 32.398 31.823 -0.050 0.000 1.003 149 V HN 0.822 nan 8.190 nan 0.000 0.489 150 D N 1.783 122.146 120.400 -0.063 0.000 2.328 150 D HA 0.402 5.040 4.640 -0.002 0.000 0.221 150 D C 0.775 177.105 176.300 0.050 0.000 1.072 150 D CA 1.315 55.270 54.000 -0.074 0.000 0.850 150 D CB 0.798 41.593 40.800 -0.009 0.000 0.922 150 D HN 1.113 nan 8.370 nan 0.000 0.516 151 G N 0.132 108.873 108.800 -0.097 0.000 2.291 151 G HA2 0.165 4.124 3.960 -0.002 0.000 0.249 151 G HA3 0.165 4.124 3.960 -0.002 0.000 0.249 151 G C -1.767 172.720 174.900 -0.689 0.000 1.340 151 G CA -1.043 43.928 45.100 -0.215 0.000 1.017 151 G HN 0.054 nan 8.290 nan 0.000 0.470 152 F N 0.514 120.578 119.950 0.190 0.000 2.591 152 F HA 0.624 5.150 4.527 -0.002 0.000 0.309 152 F C -0.656 175.041 175.800 -0.172 0.000 1.098 152 F CA -0.649 57.325 58.000 -0.044 0.000 0.937 152 F CB 2.669 41.562 39.000 -0.179 0.000 1.250 152 F HN 0.556 nan 8.300 nan 0.000 0.447 153 D N 1.355 121.744 120.400 -0.018 0.000 2.278 153 D HA 0.459 5.098 4.640 -0.002 0.000 0.245 153 D C -1.375 174.827 176.300 -0.164 0.000 1.052 153 D CA -0.306 53.724 54.000 0.050 0.000 0.834 153 D CB 0.872 41.836 40.800 0.273 0.000 1.194 153 D HN 0.223 nan 8.370 nan 0.000 0.481 154 F N 2.557 122.662 119.950 0.258 0.000 2.351 154 F HA 0.203 4.729 4.527 -0.002 0.000 0.362 154 F C 0.514 176.360 175.800 0.077 0.000 1.131 154 F CA -0.826 57.242 58.000 0.113 0.000 1.187 154 F CB 0.731 39.748 39.000 0.029 0.000 1.434 154 F HN 0.263 nan 8.300 nan 0.000 0.553 155 D N 3.932 124.443 120.400 0.186 0.000 2.781 155 D HA 0.166 4.805 4.640 -0.002 0.000 0.254 155 D C -0.245 176.026 176.300 -0.048 0.000 1.213 155 D CA -0.189 53.878 54.000 0.111 0.000 0.994 155 D CB -0.008 40.922 40.800 0.216 0.000 1.019 155 D HN 0.079 nan 8.370 nan 0.000 0.514 156 I N 1.854 122.401 120.570 -0.039 0.000 2.371 156 I HA 0.167 4.336 4.170 -0.002 0.000 0.290 156 I C 0.989 177.121 176.117 0.024 0.000 1.028 156 I CA 0.079 61.370 61.300 -0.016 0.000 1.345 156 I CB 1.014 38.878 38.000 -0.226 0.000 1.407 156 I HN 0.294 nan 8.210 nan 0.000 0.501 157 E N 3.862 124.124 120.200 0.104 0.000 2.810 157 E HA 0.037 4.385 4.350 -0.002 0.000 0.214 157 E C 0.324 176.907 176.600 -0.027 0.000 0.980 157 E CA 0.022 56.421 56.400 -0.001 0.000 1.159 157 E CB 0.400 30.058 29.700 -0.070 0.000 1.047 157 E HN 0.629 nan 8.360 nan 0.000 0.484 158 N N 0.283 118.969 118.700 -0.023 0.000 2.214 158 N HA 0.005 4.744 4.740 -0.002 0.000 0.214 158 N C -0.224 175.246 175.510 -0.067 0.000 1.132 158 N CA -0.106 52.872 53.050 -0.120 0.000 0.856 158 N CB -0.394 37.908 38.487 -0.309 0.000 1.020 158 N HN 0.044 nan 8.380 nan 0.000 0.509 159 N N -0.557 118.130 118.700 -0.023 0.000 2.708 159 N HA -0.228 4.511 4.740 -0.002 0.000 0.251 159 N C -1.174 174.344 175.510 0.012 0.000 1.123 159 N CA 0.530 53.573 53.050 -0.010 0.000 0.739 159 N CB -1.035 37.435 38.487 -0.028 0.000 1.113 159 N HN 0.436 nan 8.380 nan 0.000 0.561 160 N N 0.879 119.610 118.700 0.053 0.000 2.443 160 N HA 0.148 4.887 4.740 -0.002 0.000 0.269 160 N C -0.212 175.430 175.510 0.219 0.000 0.985 160 N CA -0.203 52.901 53.050 0.091 0.000 0.921 160 N CB 1.082 39.601 38.487 0.054 0.000 1.195 160 N HN 0.202 nan 8.380 nan 0.000 0.492 161 E N 1.406 121.715 120.200 0.180 0.000 2.476 161 E HA 0.118 4.466 4.350 -0.002 0.000 0.196 161 E C 0.093 176.838 176.600 0.242 0.000 1.029 161 E CA -0.170 56.387 56.400 0.262 0.000 0.896 161 E CB 0.866 30.649 29.700 0.138 0.000 1.012 161 E HN 0.299 nan 8.360 nan 0.000 0.475 162 V N 1.260 121.259 119.914 0.143 0.000 2.585 162 V HA 0.142 4.261 4.120 -0.002 0.000 0.296 162 V C 1.451 177.499 176.094 -0.077 0.000 1.035 162 V CA 1.360 63.684 62.300 0.041 0.000 1.084 162 V CB 0.593 32.439 31.823 0.038 0.000 0.953 162 V HN 0.585 nan 8.190 nan 0.000 0.483 163 G N 3.770 112.488 108.800 -0.137 0.000 2.258 163 G HA2 -0.334 3.625 3.960 -0.002 0.000 0.233 163 G HA3 -0.334 3.625 3.960 -0.002 0.000 0.233 163 G C 0.557 175.218 174.900 -0.398 0.000 1.006 163 G CA 0.592 45.489 45.100 -0.338 0.000 0.620 163 G HN 0.681 nan 8.290 nan 0.000 0.511 164 Y N 2.376 122.653 120.300 -0.038 0.000 2.220 164 Y HA 0.006 4.555 4.550 -0.002 0.000 0.291 164 Y C 3.192 178.923 175.900 -0.282 0.000 1.129 164 Y CA 2.135 60.125 58.100 -0.184 0.000 1.161 164 Y CB -0.531 37.827 38.460 -0.171 0.000 0.997 164 Y HN 0.491 nan 8.280 nan 0.000 0.522 165 S N 0.129 115.805 115.700 -0.040 0.000 2.370 165 S HA -0.269 4.200 4.470 -0.002 0.000 0.226 165 S C 2.306 176.839 174.600 -0.112 0.000 1.033 165 S CA 1.030 59.188 58.200 -0.070 0.000 1.011 165 S CB -1.074 62.109 63.200 -0.027 0.000 0.852 165 S HN 0.384 nan 8.310 nan 0.000 0.457 166 A N 1.962 124.698 122.820 -0.140 0.000 1.902 166 A HA 0.056 4.374 4.320 -0.002 0.000 0.217 166 A C 2.242 179.709 177.584 -0.195 0.000 1.181 166 A CA 1.595 53.535 52.037 -0.162 0.000 0.623 166 A CB -0.885 18.007 19.000 -0.180 0.000 0.818 166 A HN 0.515 nan 8.150 nan 0.000 0.443 167 L N -0.141 120.934 121.223 -0.246 0.000 2.017 167 L HA -0.062 4.277 4.340 -0.002 0.000 0.208 167 L C 2.615 179.393 176.870 -0.154 0.000 1.073 167 L CA 2.354 57.063 54.840 -0.218 0.000 0.745 167 L CB -0.970 40.962 42.059 -0.211 0.000 0.894 167 L HN 0.329 nan 8.230 nan 0.000 0.432 168 A N -1.429 121.296 122.820 -0.159 0.000 1.877 168 A HA -0.201 4.117 4.320 -0.002 0.000 0.216 168 A C 2.262 179.784 177.584 -0.103 0.000 1.186 168 A CA 2.356 54.350 52.037 -0.072 0.000 0.620 168 A CB -1.301 17.650 19.000 -0.082 0.000 0.822 168 A HN 0.531 nan 8.150 nan 0.000 0.443 169 T N -0.355 114.129 114.554 -0.117 0.000 2.746 169 T HA -0.143 4.206 4.350 -0.002 0.000 0.267 169 T C 2.048 176.640 174.700 -0.181 0.000 1.039 169 T CA 1.884 63.911 62.100 -0.120 0.000 1.142 169 T CB -0.168 68.642 68.868 -0.096 0.000 0.866 169 T HN 0.502 nan 8.240 nan 0.000 0.444 170 K N 1.123 121.400 120.400 -0.204 0.000 2.057 170 K HA 0.114 4.433 4.320 -0.002 0.000 0.206 170 K C 2.079 178.449 176.600 -0.383 0.000 1.050 170 K CA 1.034 57.174 56.287 -0.245 0.000 0.935 170 K CB -0.727 31.647 32.500 -0.210 0.000 0.715 170 K HN 0.273 nan 8.250 nan 0.000 0.439 171 L N 0.494 121.449 121.223 -0.447 0.000 2.013 171 L HA -0.252 4.087 4.340 -0.002 0.000 0.212 171 L C 2.502 178.631 176.870 -1.236 0.000 1.073 171 L CA 1.316 55.648 54.840 -0.846 0.000 0.753 171 L CB -0.430 41.216 42.059 -0.688 0.000 0.890 171 L HN 0.169 nan 8.230 nan 0.000 0.432 172 R N -0.140 119.937 120.500 -0.705 0.000 2.103 172 R HA -0.181 4.158 4.340 -0.002 0.000 0.242 172 R C 2.374 178.467 176.300 -0.346 0.000 1.142 172 R CA 2.064 57.921 56.100 -0.405 0.000 0.960 172 R CB -1.550 28.671 30.300 -0.133 0.000 0.858 172 R HN 0.588 nan 8.270 nan 0.000 0.439 173 T N -0.864 113.485 114.554 -0.342 0.000 2.788 173 T HA -0.051 4.298 4.350 -0.002 0.000 0.268 173 T C 2.152 176.639 174.700 -0.356 0.000 1.044 173 T CA 0.993 62.934 62.100 -0.266 0.000 1.139 173 T CB -0.313 68.431 68.868 -0.206 0.000 0.867 173 T HN 0.158 nan 8.240 nan 0.000 0.454 174 L N -0.945 119.917 121.223 -0.601 0.000 2.179 174 L HA 0.146 4.485 4.340 -0.002 0.000 0.208 174 L C 2.500 178.777 176.870 -0.988 0.000 1.096 174 L CA 0.672 55.010 54.840 -0.837 0.000 0.779 174 L CB -0.595 40.765 42.059 -1.165 0.000 0.922 174 L HN 0.130 nan 8.230 nan 0.000 0.443 175 F N 0.790 120.195 119.950 -0.909 0.000 2.250 175 F HA -0.199 4.327 4.527 -0.002 0.000 0.301 175 F C 2.589 178.228 175.800 -0.268 0.000 1.077 175 F CA 0.708 58.248 58.000 -0.766 0.000 1.348 175 F CB -1.258 37.511 39.000 -0.385 0.000 1.040 175 F HN 0.046 nan 8.300 nan 0.000 0.509 176 A N -0.074 122.731 122.820 -0.026 0.000 2.070 176 A HA -0.191 4.128 4.320 -0.002 0.000 0.220 176 A C 2.051 179.693 177.584 0.096 0.000 1.159 176 A CA 1.513 53.576 52.037 0.043 0.000 0.656 176 A CB -0.718 18.281 19.000 -0.002 0.000 0.800 176 A HN 0.488 nan 8.150 nan 0.000 0.453 177 E N -0.002 120.263 120.200 0.108 0.000 2.358 177 E HA 0.085 4.434 4.350 -0.002 0.000 0.195 177 E C 1.329 178.160 176.600 0.385 0.000 1.010 177 E CA 0.058 56.604 56.400 0.244 0.000 0.856 177 E CB -0.124 29.776 29.700 0.334 0.000 0.795 177 E HN 0.568 nan 8.360 nan 0.000 0.504 178 G N 0.835 109.940 108.800 0.508 0.000 2.588 178 G HA2 0.134 4.093 3.960 -0.002 0.000 0.278 178 G HA3 0.134 4.093 3.960 -0.002 0.000 0.278 178 G C 0.644 175.757 174.900 0.355 0.000 1.307 178 G CA 0.277 45.733 45.100 0.594 0.000 1.016 178 G HN 0.171 nan 8.290 nan 0.000 0.503 179 T N -3.617 111.116 114.554 0.299 0.000 3.170 179 T HA 0.379 4.728 4.350 -0.002 0.000 0.288 179 T C 0.224 174.975 174.700 0.084 0.000 0.992 179 T CA -0.163 62.030 62.100 0.155 0.000 0.909 179 T CB -0.205 68.730 68.868 0.111 0.000 1.133 179 T HN 0.794 nan 8.240 nan 0.000 0.530 180 K N 0.080 120.519 120.400 0.065 0.000 2.522 180 K HA 0.523 4.841 4.320 -0.002 0.000 0.275 180 K C -1.203 175.296 176.600 -0.168 0.000 1.006 180 K CA -1.104 55.129 56.287 -0.091 0.000 0.890 180 K CB 1.439 33.818 32.500 -0.203 0.000 1.475 180 K HN 0.039 nan 8.250 nan 0.000 0.441 181 Q N 0.952 120.618 119.800 -0.223 0.000 2.327 181 Q HA 0.168 4.507 4.340 -0.002 0.000 0.254 181 Q C -1.472 174.156 176.000 -0.620 0.000 0.952 181 Q CA -0.213 55.404 55.803 -0.311 0.000 0.884 181 Q CB 0.460 29.015 28.738 -0.306 0.000 1.224 181 Q HN 0.528 nan 8.270 nan 0.000 0.422 182 Y N 1.944 121.882 120.300 -0.604 0.000 2.549 182 Y HA 0.442 4.990 4.550 -0.002 0.000 0.339 182 Y C -1.104 174.314 175.900 -0.804 0.000 1.053 182 Y CA -0.584 57.066 58.100 -0.750 0.000 1.105 182 Y CB 1.430 39.014 38.460 -1.459 0.000 1.258 182 Y HN 0.519 nan 8.280 nan 0.000 0.478 183 Y N 1.446 121.715 120.300 -0.051 0.000 2.462 183 Y HA 0.672 5.220 4.550 -0.002 0.000 0.346 183 Y C -0.850 175.128 175.900 0.130 0.000 0.976 183 Y CA -1.060 57.035 58.100 -0.009 0.000 1.044 183 Y CB 1.587 40.057 38.460 0.018 0.000 1.230 183 Y HN 0.252 nan 8.280 nan 0.000 0.455 184 L N 2.959 124.338 121.223 0.261 0.000 2.365 184 L HA 0.778 5.117 4.340 -0.002 0.000 0.273 184 L C -0.523 176.483 176.870 0.225 0.000 1.000 184 L CA -0.652 54.405 54.840 0.361 0.000 0.819 184 L CB 2.172 44.517 42.059 0.476 0.000 1.284 184 L HN 0.786 nan 8.230 nan 0.000 0.418 185 S N 1.436 117.314 115.700 0.296 0.000 2.627 185 S HA 0.964 5.433 4.470 -0.002 0.000 0.283 185 S C -0.899 173.889 174.600 0.313 0.000 1.127 185 S CA -0.688 57.630 58.200 0.198 0.000 0.863 185 S CB 2.499 65.817 63.200 0.197 0.000 1.121 185 S HN 0.776 nan 8.310 nan 0.000 0.479 186 A N 0.011 122.951 122.820 0.200 0.000 2.498 186 A HA 0.923 5.242 4.320 -0.002 0.000 0.298 186 A C -0.385 177.323 177.584 0.206 0.000 1.075 186 A CA -0.603 51.590 52.037 0.259 0.000 0.714 186 A CB 1.407 20.531 19.000 0.207 0.000 1.299 186 A HN 1.933 nan 8.150 nan 0.000 0.407 187 A N 2.424 125.377 122.820 0.222 0.000 3.218 187 A HA 0.642 4.961 4.320 -0.002 0.000 0.321 187 A C -2.542 175.051 177.584 0.016 0.000 1.012 187 A CA -1.373 50.782 52.037 0.197 0.000 0.948 187 A CB -0.317 18.875 19.000 0.321 0.000 1.050 187 A HN 0.540 nan 8.150 nan 0.000 0.492 188 P HA 0.063 nan 4.420 nan 0.000 0.269 188 P C -0.350 176.824 177.300 -0.210 0.000 1.215 188 P CA 0.240 63.280 63.100 -0.100 0.000 0.780 188 P CB 0.705 32.363 31.700 -0.070 0.000 0.898 189 Q N 0.229 119.930 119.800 -0.165 0.000 2.396 189 Q HA 0.113 4.452 4.340 -0.002 0.000 0.221 189 Q C 1.636 177.530 176.000 -0.176 0.000 1.025 189 Q CA -0.488 55.167 55.803 -0.245 0.000 0.946 189 Q CB 0.368 28.997 28.738 -0.182 0.000 1.224 189 Q HN 0.581 nan 8.270 nan 0.000 0.539 190 c N -1.944 116.487 118.600 -0.281 0.000 2.419 190 c HA 0.075 4.644 4.570 -0.002 0.000 0.281 190 c C -1.457 172.832 174.090 0.331 0.000 1.336 190 c CA -0.467 55.785 56.329 -0.127 0.000 1.770 190 c CB -1.853 40.443 42.510 -0.358 0.000 1.929 190 c HN 0.500 nan 8.230 nan 0.000 0.509 191 P HA 0.111 nan 4.420 nan 0.000 0.268 191 P C -0.821 176.615 177.300 0.227 0.000 1.204 191 P CA 0.846 64.112 63.100 0.277 0.000 0.768 191 P CB 0.001 31.858 31.700 0.262 0.000 0.842 192 Y N 5.252 125.556 120.300 0.007 0.000 2.364 192 Y HA 0.491 5.040 4.550 -0.002 0.000 0.340 192 Y C -1.951 173.858 175.900 -0.151 0.000 0.975 192 Y CA -2.336 55.616 58.100 -0.247 0.000 1.089 192 Y CB 0.897 38.959 38.460 -0.664 0.000 1.192 192 Y HN 0.369 nan 8.280 nan 0.000 0.454 193 P HA 0.176 nan 4.420 nan 0.000 0.281 193 P C -1.135 175.893 177.300 -0.453 0.000 1.249 193 P CA -0.463 61.986 63.100 -1.085 0.000 0.810 193 P CB 1.175 32.401 31.700 -0.789 0.000 1.008 194 D N 0.940 121.119 120.400 -0.369 0.000 2.383 194 D HA 0.125 4.763 4.640 -0.002 0.000 0.252 194 D C 0.842 177.077 176.300 -0.108 0.000 1.166 194 D CA -0.192 53.736 54.000 -0.119 0.000 0.879 194 D CB 1.375 42.172 40.800 -0.006 0.000 1.164 194 D HN 0.387 nan 8.370 nan 0.000 0.462 195 A N 3.106 125.888 122.820 -0.064 0.000 2.209 195 A HA -0.038 4.281 4.320 -0.002 0.000 0.212 195 A C 1.854 179.427 177.584 -0.019 0.000 1.158 195 A CA 0.751 52.761 52.037 -0.045 0.000 0.742 195 A CB 0.228 19.209 19.000 -0.032 0.000 0.790 195 A HN 0.510 nan 8.150 nan 0.000 0.472 196 S N -1.424 114.265 115.700 -0.018 0.000 2.641 196 S HA 0.065 4.534 4.470 -0.002 0.000 0.239 196 S C 1.319 175.916 174.600 -0.004 0.000 1.081 196 S CA 0.830 59.034 58.200 0.006 0.000 0.904 196 S CB 0.404 63.601 63.200 -0.005 0.000 0.803 196 S HN 0.840 nan 8.310 nan 0.000 0.510 197 V N -0.174 119.724 119.914 -0.027 0.000 3.276 197 V HA 0.554 4.673 4.120 -0.002 0.000 0.319 197 V C 1.551 177.633 176.094 -0.019 0.000 1.427 197 V CA 0.379 62.664 62.300 -0.025 0.000 1.102 197 V CB -0.268 31.547 31.823 -0.013 0.000 1.020 197 V HN 0.321 nan 8.190 nan 0.000 0.456 198 G N 1.138 109.904 108.800 -0.058 0.000 2.418 198 G HA2 -0.295 3.664 3.960 -0.002 0.000 0.217 198 G HA3 -0.295 3.664 3.960 -0.002 0.000 0.217 198 G C 1.079 175.948 174.900 -0.052 0.000 1.158 198 G CA 1.367 46.390 45.100 -0.129 0.000 0.771 198 G HN 0.584 nan 8.290 nan 0.000 0.545 199 D N -0.118 120.277 120.400 -0.009 0.000 2.097 199 D HA -0.115 4.524 4.640 -0.002 0.000 0.195 199 D C 2.371 178.696 176.300 0.041 0.000 0.989 199 D CA 0.829 54.843 54.000 0.022 0.000 0.827 199 D CB -0.295 40.528 40.800 0.038 0.000 0.966 199 D HN 0.116 nan 8.370 nan 0.000 0.456 200 L N 0.390 121.640 121.223 0.045 0.000 2.021 200 L HA -0.173 4.166 4.340 -0.002 0.000 0.215 200 L C 2.122 179.036 176.870 0.072 0.000 1.074 200 L CA 1.741 56.599 54.840 0.031 0.000 0.760 200 L CB -0.754 41.298 42.059 -0.011 0.000 0.889 200 L HN 0.232 nan 8.230 nan 0.000 0.433 201 L N -1.035 120.245 121.223 0.094 0.000 2.201 201 L HA -0.161 4.178 4.340 -0.002 0.000 0.212 201 L C 2.300 179.363 176.870 0.321 0.000 1.105 201 L CA 1.180 56.137 54.840 0.196 0.000 0.775 201 L CB -0.390 41.708 42.059 0.065 0.000 0.913 201 L HN 0.383 nan 8.230 nan 0.000 0.440 202 E N -0.578 119.748 120.200 0.210 0.000 2.385 202 E HA -0.034 4.315 4.350 -0.002 0.000 0.194 202 E C 0.859 177.530 176.600 0.119 0.000 1.013 202 E CA 0.500 57.024 56.400 0.208 0.000 0.866 202 E CB 0.241 30.022 29.700 0.136 0.000 0.832 202 E HN 0.530 nan 8.360 nan 0.000 0.500 203 N N -0.678 118.074 118.700 0.087 0.000 2.143 203 N HA 0.223 4.962 4.740 -0.002 0.000 0.222 203 N C -0.721 174.807 175.510 0.029 0.000 1.264 203 N CA -0.136 52.941 53.050 0.045 0.000 0.897 203 N CB 1.706 40.208 38.487 0.025 0.000 1.092 203 N HN -0.034 nan 8.380 nan 0.000 0.516 204 A N 0.176 123.024 122.820 0.047 0.000 2.485 204 A HA 0.485 4.804 4.320 -0.002 0.000 0.292 204 A C -1.692 175.929 177.584 0.061 0.000 1.147 204 A CA -0.548 51.509 52.037 0.033 0.000 0.750 204 A CB 1.186 20.192 19.000 0.009 0.000 1.331 204 A HN 0.064 nan 8.150 nan 0.000 0.419 205 D N 1.068 121.498 120.400 0.050 0.000 2.339 205 D HA 0.437 5.076 4.640 -0.002 0.000 0.241 205 D C -0.690 175.662 176.300 0.085 0.000 1.183 205 D CA 0.117 54.152 54.000 0.058 0.000 0.859 205 D CB 0.178 41.001 40.800 0.038 0.000 1.067 205 D HN 0.211 nan 8.370 nan 0.000 0.484 206 I N 3.782 124.408 120.570 0.092 0.000 2.465 206 I HA 0.162 4.331 4.170 -0.002 0.000 0.291 206 I C 0.983 177.111 176.117 0.018 0.000 1.014 206 I CA -0.576 60.784 61.300 0.100 0.000 1.093 206 I CB 1.948 40.044 38.000 0.160 0.000 1.267 206 I HN 0.432 nan 8.210 nan 0.000 0.431 207 D N 4.630 124.957 120.400 -0.123 0.000 2.137 207 D HA 0.005 4.644 4.640 -0.002 0.000 0.202 207 D C -0.349 175.712 176.300 -0.399 0.000 0.970 207 D CA 1.824 55.578 54.000 -0.410 0.000 0.837 207 D CB 0.375 40.667 40.800 -0.847 0.000 0.981 207 D HN 0.249 nan 8.370 nan 0.000 0.475 208 F N -0.342 119.613 119.950 0.008 0.000 2.569 208 F HA 0.524 5.050 4.527 -0.002 0.000 0.312 208 F C -0.298 175.281 175.800 -0.369 0.000 1.109 208 F CA -1.727 56.142 58.000 -0.218 0.000 0.919 208 F CB 1.787 40.352 39.000 -0.724 0.000 1.211 208 F HN -0.292 nan 8.300 nan 0.000 0.446 209 A N 2.652 125.450 122.820 -0.037 0.000 2.277 209 A HA 0.718 5.037 4.320 -0.002 0.000 0.318 209 A C -1.443 176.068 177.584 -0.121 0.000 1.339 209 A CA -0.427 51.549 52.037 -0.101 0.000 0.875 209 A CB -0.346 18.674 19.000 0.033 0.000 1.158 209 A HN 0.494 nan 8.150 nan 0.000 0.514 210 F N 3.464 123.480 119.950 0.109 0.000 2.462 210 F HA 0.314 4.839 4.527 -0.002 0.000 0.354 210 F C 0.315 176.124 175.800 0.015 0.000 1.192 210 F CA -0.818 57.251 58.000 0.114 0.000 1.173 210 F CB -0.070 39.004 39.000 0.124 0.000 1.402 210 F HN 0.373 nan 8.300 nan 0.000 0.595 211 I N 3.065 123.657 120.570 0.037 0.000 2.396 211 I HA 0.101 4.270 4.170 -0.002 0.000 0.289 211 I C 0.214 176.122 176.117 -0.349 0.000 1.056 211 I CA -0.312 60.719 61.300 -0.448 0.000 1.365 211 I CB 0.475 37.881 38.000 -0.990 0.000 1.407 211 I HN 0.422 nan 8.210 nan 0.000 0.509 212 Q N 6.322 125.842 119.800 -0.466 0.000 2.369 212 Q HA 0.195 4.534 4.340 -0.002 0.000 0.247 212 Q C -0.777 174.861 176.000 -0.604 0.000 1.083 212 Q CA -0.048 55.399 55.803 -0.594 0.000 0.905 212 Q CB 0.230 28.394 28.738 -0.955 0.000 1.305 212 Q HN 0.537 nan 8.270 nan 0.000 0.465 213 F N 3.764 123.729 119.950 0.025 0.000 2.871 213 F HA 0.168 4.694 4.527 -0.002 0.000 0.317 213 F C -0.434 175.507 175.800 0.235 0.000 1.193 213 F CA -0.562 57.531 58.000 0.155 0.000 1.311 213 F CB -0.408 38.778 39.000 0.309 0.000 1.380 213 F HN 0.408 nan 8.300 nan 0.000 0.557 214 Y N -3.362 117.033 120.300 0.158 0.000 2.656 214 Y HA 0.389 4.937 4.550 -0.002 0.000 0.334 214 Y C 0.214 176.151 175.900 0.063 0.000 1.179 214 Y CA -2.432 55.742 58.100 0.123 0.000 1.050 214 Y CB 0.493 39.034 38.460 0.135 0.000 1.308 214 Y HN -0.004 nan 8.280 nan 0.000 0.456 215 N N 0.703 119.542 118.700 0.231 0.000 2.714 215 N HA -0.226 4.513 4.740 -0.002 0.000 0.250 215 N C -1.307 174.243 175.510 0.068 0.000 1.117 215 N CA 1.340 54.463 53.050 0.121 0.000 0.719 215 N CB -1.149 37.389 38.487 0.085 0.000 1.081 215 N HN 0.835 nan 8.380 nan 0.000 0.557 216 N N -1.258 117.496 118.700 0.088 0.000 2.823 216 N HA 0.089 4.828 4.740 -0.002 0.000 0.251 216 N C 0.728 176.305 175.510 0.112 0.000 1.392 216 N CA -0.461 52.642 53.050 0.089 0.000 0.864 216 N CB 0.524 39.012 38.487 0.003 0.000 1.481 216 N HN 0.073 nan 8.380 nan 0.000 0.508 217 Y N -0.458 119.916 120.300 0.124 0.000 2.421 217 Y HA 0.044 4.592 4.550 -0.002 0.000 0.292 217 Y C 1.601 177.617 175.900 0.194 0.000 1.136 217 Y CA 0.834 59.016 58.100 0.137 0.000 1.255 217 Y CB -0.599 37.927 38.460 0.110 0.000 0.991 217 Y HN 0.467 nan 8.280 nan 0.000 0.552 218 c N 0.899 119.095 118.600 -0.674 0.000 2.688 218 c HA 0.489 5.058 4.570 -0.002 0.000 0.297 218 c C 1.258 175.494 174.090 0.243 0.000 1.308 218 c CA -0.999 55.079 56.329 -0.419 0.000 1.726 218 c CB -2.257 39.888 42.510 -0.609 0.000 1.982 218 c HN 0.547 nan 8.230 nan 0.000 0.604 219 S N 0.893 116.726 115.700 0.221 0.000 2.587 219 S HA 0.254 4.723 4.470 -0.002 0.000 0.260 219 S C 1.193 175.918 174.600 0.207 0.000 1.353 219 S CA 0.039 58.432 58.200 0.320 0.000 0.995 219 S CB 0.615 63.949 63.200 0.223 0.000 0.912 219 S HN 0.279 nan 8.310 nan 0.000 0.568 220 V N 1.585 121.465 119.914 -0.056 0.000 2.282 220 V HA -0.196 3.923 4.120 -0.002 0.000 0.249 220 V C 2.802 178.781 176.094 -0.192 0.000 1.057 220 V CA 2.462 64.464 62.300 -0.496 0.000 1.032 220 V CB -1.563 29.879 31.823 -0.635 0.000 0.645 220 V HN 1.085 nan 8.190 nan 0.000 0.447 221 S N -0.505 115.156 115.700 -0.065 0.000 2.593 221 S HA 0.216 4.685 4.470 -0.002 0.000 0.217 221 S C 1.231 175.866 174.600 0.059 0.000 0.966 221 S CA 0.413 58.606 58.200 -0.011 0.000 0.914 221 S CB 0.074 63.266 63.200 -0.013 0.000 0.776 221 S HN 0.555 nan 8.310 nan 0.000 0.523 222 G N 0.929 109.790 108.800 0.102 0.000 2.928 222 G HA2 0.351 4.310 3.960 -0.002 0.000 0.163 222 G HA3 0.351 4.310 3.960 -0.002 0.000 0.163 222 G C -0.480 174.533 174.900 0.188 0.000 1.573 222 G CA -0.696 44.494 45.100 0.150 0.000 1.084 222 G HN 0.453 nan 8.290 nan 0.000 0.569 223 Q N 0.305 120.247 119.800 0.236 0.000 2.771 223 Q HA 0.273 4.612 4.340 -0.002 0.000 0.239 223 Q C -1.029 175.134 176.000 0.271 0.000 1.231 223 Q CA -0.592 55.374 55.803 0.270 0.000 1.056 223 Q CB 0.722 29.683 28.738 0.371 0.000 1.284 223 Q HN 0.313 nan 8.270 nan 0.000 0.558 224 F N 3.408 123.422 119.950 0.107 0.000 2.590 224 F HA -0.014 4.512 4.527 -0.002 0.000 0.389 224 F C 0.609 176.526 175.800 0.195 0.000 1.049 224 F CA -0.233 57.836 58.000 0.115 0.000 1.199 224 F CB 0.417 39.432 39.000 0.025 0.000 1.058 224 F HN 0.437 nan 8.300 nan 0.000 0.556 225 N N 6.656 125.378 118.700 0.038 0.000 2.401 225 N HA -0.079 4.660 4.740 -0.002 0.000 0.264 225 N C 1.481 177.060 175.510 0.114 0.000 1.238 225 N CA -0.439 52.659 53.050 0.080 0.000 0.889 225 N CB -1.001 37.611 38.487 0.207 0.000 1.196 225 N HN 0.865 nan 8.380 nan 0.000 0.511 226 W N 2.818 123.777 121.300 -0.569 0.000 2.305 226 W HA -0.278 4.381 4.660 -0.002 0.000 0.308 226 W C 0.583 177.086 176.519 -0.027 0.000 1.226 226 W CA 2.445 59.604 57.345 -0.310 0.000 1.253 226 W CB -0.018 28.977 29.460 -0.775 0.000 1.146 226 W HN 0.294 nan 8.180 nan 0.000 0.507 227 D N -0.756 119.668 120.400 0.040 0.000 2.149 227 D HA -0.237 4.401 4.640 -0.002 0.000 0.194 227 D C 1.811 178.057 176.300 -0.089 0.000 1.001 227 D CA 2.363 56.371 54.000 0.013 0.000 0.849 227 D CB -1.179 39.632 40.800 0.018 0.000 0.939 227 D HN 0.136 nan 8.370 nan 0.000 0.449 228 T N 0.000 114.475 114.554 -0.132 0.000 2.777 228 T HA -0.131 4.218 4.350 -0.002 0.000 0.266 228 T C 1.647 176.066 174.700 -0.469 0.000 1.040 228 T CA 1.125 63.030 62.100 -0.324 0.000 1.141 228 T CB -0.528 68.106 68.868 -0.390 0.000 0.868 228 T HN 0.319 nan 8.240 nan 0.000 0.444 229 W N 0.780 121.910 121.300 -0.282 0.000 2.402 229 W HA 0.095 4.753 4.660 -0.002 0.000 0.286 229 W C 2.061 178.431 176.519 -0.248 0.000 1.221 229 W CA -0.172 57.014 57.345 -0.264 0.000 1.257 229 W CB -0.571 28.698 29.460 -0.318 0.000 1.120 229 W HN 0.144 nan 8.180 nan 0.000 0.551 230 L N 0.202 121.316 121.223 -0.181 0.000 2.027 230 L HA -0.157 4.181 4.340 -0.002 0.000 0.206 230 L C 2.277 179.107 176.870 -0.066 0.000 1.074 230 L CA 2.199 56.972 54.840 -0.111 0.000 0.745 230 L CB -1.326 40.703 42.059 -0.050 0.000 0.898 230 L HN -0.150 nan 8.230 nan 0.000 0.433 231 T N -1.297 113.191 114.554 -0.110 0.000 2.720 231 T HA -0.291 4.058 4.350 -0.002 0.000 0.268 231 T C 1.674 176.287 174.700 -0.144 0.000 1.037 231 T CA 1.959 63.983 62.100 -0.126 0.000 1.144 231 T CB -0.647 68.123 68.868 -0.164 0.000 0.864 231 T HN 0.539 nan 8.240 nan 0.000 0.444 232 Y N 2.295 122.425 120.300 -0.283 0.000 2.128 232 Y HA -0.121 4.428 4.550 -0.002 0.000 0.284 232 Y C 2.501 178.378 175.900 -0.037 0.000 1.154 232 Y CA 1.107 59.084 58.100 -0.205 0.000 1.149 232 Y CB -0.822 37.463 38.460 -0.292 0.000 0.976 232 Y HN 0.166 nan 8.280 nan 0.000 0.505 233 A N 0.364 123.027 122.820 -0.262 0.000 1.902 233 A HA -0.216 4.103 4.320 -0.002 0.000 0.217 233 A C 2.074 179.519 177.584 -0.233 0.000 1.181 233 A CA 1.875 53.740 52.037 -0.285 0.000 0.623 233 A CB -0.694 18.315 19.000 0.015 0.000 0.818 233 A HN 0.715 nan 8.150 nan 0.000 0.443 234 Q N -1.909 117.803 119.800 -0.146 0.000 2.432 234 Q HA 0.026 4.365 4.340 -0.002 0.000 0.205 234 Q C 1.068 177.004 176.000 -0.107 0.000 0.945 234 Q CA 1.321 57.068 55.803 -0.092 0.000 0.924 234 Q CB 0.204 28.913 28.738 -0.048 0.000 1.016 234 Q HN 0.576 nan 8.270 nan 0.000 0.503 235 T N -1.787 112.673 114.554 -0.157 0.000 3.100 235 T HA 0.115 4.464 4.350 -0.002 0.000 0.255 235 T C 1.196 175.824 174.700 -0.119 0.000 0.893 235 T CA -0.017 62.015 62.100 -0.113 0.000 0.882 235 T CB 0.748 69.561 68.868 -0.092 0.000 1.266 235 T HN -0.050 nan 8.240 nan 0.000 0.528 236 V N 0.428 120.221 119.914 -0.203 0.000 2.911 236 V HA 0.324 4.443 4.120 -0.002 0.000 0.237 236 V C 1.064 177.049 176.094 -0.182 0.000 1.156 236 V CA 0.124 62.346 62.300 -0.129 0.000 1.180 236 V CB 0.376 32.220 31.823 0.034 0.000 0.932 236 V HN 0.356 nan 8.190 nan 0.000 0.483 237 S N 1.709 117.107 115.700 -0.504 0.000 2.596 237 S HA 0.026 4.494 4.470 -0.002 0.000 0.298 237 S C -1.100 173.432 174.600 -0.112 0.000 1.255 237 S CA -0.717 57.281 58.200 -0.336 0.000 1.083 237 S CB 0.847 63.754 63.200 -0.487 0.000 0.837 237 S HN 0.162 nan 8.310 nan 0.000 0.499 238 P HA -0.115 nan 4.420 nan 0.000 0.216 238 P C 0.136 177.431 177.300 -0.008 0.000 1.153 238 P CA 0.931 64.029 63.100 -0.003 0.000 0.858 238 P CB 0.018 31.732 31.700 0.024 0.000 0.789 239 N N -0.015 118.688 118.700 0.005 0.000 2.415 239 N HA 0.004 4.743 4.740 -0.002 0.000 0.250 239 N C 0.716 176.217 175.510 -0.015 0.000 1.127 239 N CA 0.252 53.307 53.050 0.007 0.000 0.945 239 N CB -0.050 38.455 38.487 0.031 0.000 1.196 239 N HN -0.065 nan 8.380 nan 0.000 0.499 240 K N 2.010 122.398 120.400 -0.019 0.000 2.362 240 K HA -0.102 4.217 4.320 -0.002 0.000 0.200 240 K C 0.471 177.073 176.600 0.004 0.000 1.046 240 K CA 0.639 56.909 56.287 -0.028 0.000 0.952 240 K CB 0.163 32.651 32.500 -0.020 0.000 0.753 240 K HN 0.424 nan 8.250 nan 0.000 0.466 241 N N 1.353 120.070 118.700 0.027 0.000 2.268 241 N HA 0.047 4.786 4.740 -0.002 0.000 0.204 241 N C -0.038 175.524 175.510 0.087 0.000 1.124 241 N CA -0.174 52.911 53.050 0.058 0.000 0.838 241 N CB 0.068 38.590 38.487 0.058 0.000 0.994 241 N HN 0.113 nan 8.380 nan 0.000 0.489 242 I N 0.907 121.525 120.570 0.080 0.000 2.775 242 I HA -0.066 4.103 4.170 -0.002 0.000 0.290 242 I C -0.261 175.972 176.117 0.193 0.000 1.203 242 I CA 0.114 61.494 61.300 0.133 0.000 1.433 242 I CB 0.402 38.494 38.000 0.153 0.000 1.354 242 I HN -0.057 nan 8.210 nan 0.000 0.579 243 K N 8.628 129.201 120.400 0.288 0.000 2.213 243 K HA 0.453 4.771 4.320 -0.002 0.000 0.270 243 K C -0.922 175.903 176.600 0.375 0.000 1.002 243 K CA -0.477 56.002 56.287 0.320 0.000 0.868 243 K CB 1.485 34.248 32.500 0.438 0.000 1.093 243 K HN 0.564 nan 8.250 nan 0.000 0.454 244 L N 3.727 125.114 121.223 0.273 0.000 2.289 244 L HA 0.468 4.807 4.340 -0.002 0.000 0.285 244 L C -0.350 176.761 176.870 0.401 0.000 1.049 244 L CA -0.746 54.282 54.840 0.313 0.000 0.804 244 L CB 0.381 42.490 42.059 0.084 0.000 1.195 244 L HN 0.331 nan 8.230 nan 0.000 0.428 245 F N 2.675 122.832 119.950 0.345 0.000 2.495 245 F HA 0.339 4.865 4.527 -0.002 0.000 0.327 245 F C 0.030 176.227 175.800 0.662 0.000 1.103 245 F CA -0.752 57.503 58.000 0.424 0.000 0.949 245 F CB 1.826 41.082 39.000 0.426 0.000 1.142 245 F HN 0.218 nan 8.300 nan 0.000 0.457 246 L N 3.878 125.584 121.223 0.806 0.000 2.454 246 L HA 0.451 4.790 4.340 -0.002 0.000 0.284 246 L C 0.376 177.645 176.870 0.665 0.000 1.139 246 L CA 0.120 55.421 54.840 0.768 0.000 0.911 246 L CB -0.566 41.727 42.059 0.390 0.000 1.262 246 L HN 0.623 nan 8.230 nan 0.000 0.453 247 G N 6.311 115.558 108.800 0.745 0.000 2.349 247 G HA2 0.511 4.470 3.960 -0.002 0.000 0.281 247 G HA3 0.511 4.470 3.960 -0.002 0.000 0.281 247 G C -0.779 174.542 174.900 0.702 0.000 1.182 247 G CA -0.444 45.031 45.100 0.625 0.000 0.899 247 G HN 0.567 nan 8.290 nan 0.000 0.455 248 L N 3.347 124.883 121.223 0.521 0.000 2.371 248 L HA 0.448 4.787 4.340 -0.002 0.000 0.262 248 L C -2.345 174.543 176.870 0.030 0.000 1.006 248 L CA -2.420 52.633 54.840 0.356 0.000 0.818 248 L CB 3.192 45.428 42.059 0.296 0.000 1.354 248 L HN 0.301 nan 8.230 nan 0.000 0.415 249 P HA 0.106 nan 4.420 nan 0.000 0.275 249 P C 0.419 177.762 177.300 0.071 0.000 1.227 249 P CA -0.191 62.796 63.100 -0.188 0.000 0.781 249 P CB 0.861 32.471 31.700 -0.149 0.000 0.906 250 G N 0.709 109.513 108.800 0.007 0.000 2.813 250 G HA2 0.158 4.117 3.960 -0.002 0.000 0.209 250 G HA3 0.158 4.117 3.960 -0.002 0.000 0.209 250 G C 0.167 174.922 174.900 -0.241 0.000 1.150 250 G CA 0.459 45.577 45.100 0.030 0.000 0.785 250 G HN 0.701 nan 8.290 nan 0.000 0.535 251 S N -2.936 112.516 115.700 -0.413 0.000 2.611 251 S HA 0.586 5.055 4.470 -0.002 0.000 0.268 251 S C 0.890 174.766 174.600 -1.207 0.000 1.156 251 S CA 0.353 58.021 58.200 -0.886 0.000 0.817 251 S CB 0.964 63.880 63.200 -0.473 0.000 1.122 251 S HN 0.627 nan 8.310 nan 0.000 0.466 252 A N 1.308 123.258 122.820 -1.450 0.000 2.024 252 A HA 0.051 4.370 4.320 -0.002 0.000 0.220 252 A C 2.093 179.467 177.584 -0.349 0.000 1.164 252 A CA 2.163 53.713 52.037 -0.812 0.000 0.643 252 A CB -1.178 17.540 19.000 -0.470 0.000 0.806 252 A HN 1.737 nan 8.150 nan 0.000 0.451 253 S N -1.326 114.195 115.700 -0.298 0.000 2.556 253 S HA 0.476 4.945 4.470 -0.002 0.000 0.216 253 S C 1.535 176.085 174.600 -0.083 0.000 0.970 253 S CA 0.685 58.799 58.200 -0.144 0.000 0.912 253 S CB 0.033 63.166 63.200 -0.112 0.000 0.790 253 S HN 0.708 nan 8.310 nan 0.000 0.504 254 A N 0.766 123.521 122.820 -0.109 0.000 2.072 254 A HA 0.756 5.075 4.320 -0.002 0.000 0.216 254 A C 1.064 178.708 177.584 0.100 0.000 1.156 254 A CA 0.638 52.686 52.037 0.018 0.000 0.701 254 A CB -0.312 18.673 19.000 -0.024 0.000 0.816 254 A HN 1.059 nan 8.150 nan 0.000 0.458 255 A N -2.914 119.920 122.820 0.023 0.000 2.609 255 A HA 0.567 4.886 4.320 -0.002 0.000 0.291 255 A C 1.032 178.654 177.584 0.064 0.000 1.096 255 A CA 0.096 52.169 52.037 0.060 0.000 0.684 255 A CB -0.053 18.984 19.000 0.061 0.000 1.282 255 A HN 0.633 nan 8.150 nan 0.000 0.412 256 G N 0.155 109.005 108.800 0.083 0.000 2.418 256 G HA2 0.265 4.224 3.960 -0.002 0.000 0.217 256 G HA3 0.265 4.224 3.960 -0.002 0.000 0.217 256 G C 0.749 175.701 174.900 0.086 0.000 1.158 256 G CA 1.783 46.926 45.100 0.071 0.000 0.771 256 G HN 1.977 nan 8.290 nan 0.000 0.545 257 S N -3.649 112.125 115.700 0.124 0.000 2.579 257 S HA 0.586 5.054 4.470 -0.002 0.000 0.272 257 S C 0.347 175.065 174.600 0.196 0.000 1.141 257 S CA 0.311 58.596 58.200 0.141 0.000 0.843 257 S CB 1.726 65.002 63.200 0.127 0.000 1.122 257 S HN 1.641 nan 8.310 nan 0.000 0.468 258 G N -0.047 108.865 108.800 0.186 0.000 2.201 258 G HA2 -0.204 3.755 3.960 -0.002 0.000 0.212 258 G HA3 -0.204 3.755 3.960 -0.002 0.000 0.212 258 G C -0.209 174.804 174.900 0.188 0.000 0.994 258 G CA -0.063 45.164 45.100 0.213 0.000 0.644 258 G HN 1.423 nan 8.290 nan 0.000 0.508 259 Y N 2.087 122.409 120.300 0.038 0.000 2.620 259 Y HA 0.532 5.081 4.550 -0.002 0.000 0.330 259 Y C 0.452 176.351 175.900 -0.001 0.000 1.186 259 Y CA -0.320 57.769 58.100 -0.019 0.000 1.467 259 Y CB 0.253 38.662 38.460 -0.084 0.000 1.262 259 Y HN 0.217 nan 8.280 nan 0.000 0.550 260 I N 6.128 126.294 120.570 -0.673 0.000 2.389 260 I HA 0.198 4.367 4.170 -0.002 0.000 0.288 260 I C 0.390 176.057 176.117 -0.749 0.000 0.999 260 I CA -0.236 60.737 61.300 -0.545 0.000 1.129 260 I CB 1.705 39.569 38.000 -0.225 0.000 1.288 260 I HN 0.741 nan 8.210 nan 0.000 0.444 261 S N 1.529 116.897 115.700 -0.552 0.000 2.540 261 S HA 0.093 4.562 4.470 -0.002 0.000 0.222 261 S C 0.407 174.952 174.600 -0.092 0.000 1.008 261 S CA -0.335 57.696 58.200 -0.281 0.000 0.939 261 S CB 0.072 63.201 63.200 -0.120 0.000 0.865 261 S HN 0.621 nan 8.310 nan 0.000 0.499 262 D N 3.490 123.823 120.400 -0.113 0.000 2.374 262 D HA 0.167 4.806 4.640 -0.002 0.000 0.240 262 D C 1.412 177.666 176.300 -0.077 0.000 1.229 262 D CA 0.382 54.337 54.000 -0.075 0.000 0.895 262 D CB 1.441 42.194 40.800 -0.078 0.000 1.046 262 D HN 0.374 nan 8.370 nan 0.000 0.498 263 T N 0.176 114.696 114.554 -0.056 0.000 2.915 263 T HA -0.119 4.230 4.350 -0.002 0.000 0.269 263 T C 1.871 176.524 174.700 -0.079 0.000 1.071 263 T CA 0.799 62.858 62.100 -0.068 0.000 1.132 263 T CB 0.013 68.850 68.868 -0.052 0.000 0.878 263 T HN 0.164 nan 8.240 nan 0.000 0.479 264 S N 1.497 117.156 115.700 -0.069 0.000 2.356 264 S HA 0.013 4.482 4.470 -0.002 0.000 0.223 264 S C 1.811 176.357 174.600 -0.090 0.000 1.032 264 S CA 1.143 59.300 58.200 -0.071 0.000 1.005 264 S CB -0.574 62.593 63.200 -0.056 0.000 0.867 264 S HN 0.408 nan 8.310 nan 0.000 0.449 265 L N 1.940 123.104 121.223 -0.098 0.000 2.017 265 L HA 0.009 4.347 4.340 -0.002 0.000 0.208 265 L C 1.975 178.749 176.870 -0.160 0.000 1.073 265 L CA 1.524 56.289 54.840 -0.124 0.000 0.745 265 L CB -0.697 41.287 42.059 -0.126 0.000 0.894 265 L HN 0.269 nan 8.230 nan 0.000 0.432 266 L N -0.569 120.562 121.223 -0.154 0.000 1.990 266 L HA -0.297 4.042 4.340 -0.002 0.000 0.213 266 L C 2.576 179.345 176.870 -0.168 0.000 1.072 266 L CA 1.922 56.661 54.840 -0.168 0.000 0.755 266 L CB -0.739 41.228 42.059 -0.153 0.000 0.889 266 L HN 0.367 nan 8.230 nan 0.000 0.432 267 E N -0.194 119.922 120.200 -0.139 0.000 2.058 267 E HA -0.237 4.111 4.350 -0.002 0.000 0.194 267 E C 2.315 178.829 176.600 -0.144 0.000 0.997 267 E CA 1.849 58.172 56.400 -0.129 0.000 0.801 267 E CB -0.026 29.613 29.700 -0.100 0.000 0.746 267 E HN 0.582 nan 8.360 nan 0.000 0.450 268 S N -0.236 115.382 115.700 -0.137 0.000 2.387 268 S HA -0.110 4.359 4.470 -0.002 0.000 0.226 268 S C 2.128 176.625 174.600 -0.172 0.000 1.026 268 S CA 1.363 59.483 58.200 -0.133 0.000 0.972 268 S CB -0.509 62.629 63.200 -0.104 0.000 0.814 268 S HN 0.100 nan 8.310 nan 0.000 0.477 269 T N 3.314 117.741 114.554 -0.211 0.000 2.622 269 T HA -0.014 4.335 4.350 -0.002 0.000 0.266 269 T C 1.747 176.243 174.700 -0.339 0.000 1.047 269 T CA 1.835 63.766 62.100 -0.281 0.000 1.159 269 T CB -0.653 67.988 68.868 -0.379 0.000 0.863 269 T HN 0.395 nan 8.240 nan 0.000 0.422 270 I N 1.400 121.771 120.570 -0.330 0.000 2.151 270 I HA -0.258 3.911 4.170 -0.002 0.000 0.243 270 I C 2.919 178.784 176.117 -0.419 0.000 1.080 270 I CA 1.304 62.358 61.300 -0.410 0.000 1.339 270 I CB -0.550 37.292 38.000 -0.263 0.000 1.039 270 I HN 0.218 nan 8.210 nan 0.000 0.409 271 A N 0.438 123.093 122.820 -0.275 0.000 1.908 271 A HA -0.260 4.059 4.320 -0.002 0.000 0.218 271 A C 1.956 179.401 177.584 -0.231 0.000 1.181 271 A CA 2.227 54.132 52.037 -0.219 0.000 0.627 271 A CB -0.615 18.297 19.000 -0.147 0.000 0.818 271 A HN 0.362 nan 8.150 nan 0.000 0.445 272 D N -0.008 120.252 120.400 -0.234 0.000 2.097 272 D HA -0.139 4.500 4.640 -0.002 0.000 0.195 272 D C 1.907 178.041 176.300 -0.277 0.000 0.989 272 D CA 1.850 55.733 54.000 -0.194 0.000 0.827 272 D CB -0.342 40.380 40.800 -0.131 0.000 0.966 272 D HN 0.733 nan 8.370 nan 0.000 0.456 273 I N -2.470 117.789 120.570 -0.518 0.000 3.427 273 I HA 0.256 4.424 4.170 -0.002 0.000 0.288 273 I C 1.844 177.508 176.117 -0.755 0.000 1.249 273 I CA 0.284 61.127 61.300 -0.761 0.000 1.421 273 I CB 0.055 37.124 38.000 -1.553 0.000 1.086 273 I HN -0.188 nan 8.210 nan 0.000 0.448 274 A N 1.688 123.993 122.820 -0.857 0.000 2.235 274 A HA -0.002 4.317 4.320 -0.002 0.000 0.208 274 A C 2.166 179.646 177.584 -0.173 0.000 1.172 274 A CA 0.991 52.619 52.037 -0.682 0.000 0.786 274 A CB -0.719 17.946 19.000 -0.558 0.000 0.804 274 A HN 0.626 nan 8.150 nan 0.000 0.479 275 S N -0.034 115.585 115.700 -0.136 0.000 2.701 275 S HA 0.221 4.689 4.470 -0.002 0.000 0.220 275 S C 0.594 175.218 174.600 0.040 0.000 0.954 275 S CA 0.256 58.436 58.200 -0.034 0.000 0.936 275 S CB -0.763 62.411 63.200 -0.044 0.000 0.777 275 S HN 0.780 nan 8.310 nan 0.000 0.518 276 S N 0.460 116.220 115.700 0.101 0.000 2.599 276 S HA 0.547 5.016 4.470 -0.002 0.000 0.294 276 S C 0.821 175.530 174.600 0.182 0.000 1.094 276 S CA -0.065 58.224 58.200 0.148 0.000 0.931 276 S CB 1.568 64.883 63.200 0.193 0.000 1.093 276 S HN 0.338 nan 8.310 nan 0.000 0.488 277 S N 1.313 117.099 115.700 0.144 0.000 2.474 277 S HA -0.050 4.419 4.470 -0.002 0.000 0.235 277 S C 1.388 176.088 174.600 0.166 0.000 0.997 277 S CA 0.979 59.260 58.200 0.136 0.000 0.949 277 S CB -0.781 62.477 63.200 0.097 0.000 0.766 277 S HN 0.638 nan 8.310 nan 0.000 0.517 278 S N 0.786 116.610 115.700 0.206 0.000 2.522 278 S HA 0.263 4.732 4.470 -0.002 0.000 0.227 278 S C 0.170 174.959 174.600 0.316 0.000 0.986 278 S CA -0.283 58.052 58.200 0.225 0.000 0.929 278 S CB -0.387 62.932 63.200 0.198 0.000 0.769 278 S HN 0.647 nan 8.310 nan 0.000 0.529 279 F N 2.428 122.505 119.950 0.212 0.000 2.472 279 F HA 0.523 5.049 4.527 -0.002 0.000 0.364 279 F C 1.133 176.923 175.800 -0.017 0.000 1.090 279 F CA -0.844 57.276 58.000 0.200 0.000 1.188 279 F CB 0.632 39.714 39.000 0.137 0.000 1.105 279 F HN 0.016 nan 8.300 nan 0.000 0.536 280 G N 2.856 111.121 108.800 -0.891 0.000 2.709 280 G HA2 0.466 4.425 3.960 -0.002 0.000 0.208 280 G HA3 0.466 4.425 3.960 -0.002 0.000 0.208 280 G C 0.506 174.347 174.900 -1.765 0.000 1.129 280 G CA 0.391 44.766 45.100 -1.208 0.000 0.793 280 G HN 1.326 nan 8.290 nan 0.000 0.524 281 G N -0.597 106.888 108.800 -2.191 0.000 2.260 281 G HA2 0.128 4.087 3.960 -0.002 0.000 0.250 281 G HA3 0.128 4.087 3.960 -0.002 0.000 0.250 281 G C -1.509 173.138 174.900 -0.421 0.000 1.340 281 G CA -0.623 43.746 45.100 -1.218 0.000 1.056 281 G HN 0.338 nan 8.290 nan 0.000 0.471 282 I N 1.232 121.852 120.570 0.084 0.000 2.569 282 I HA 0.683 4.852 4.170 -0.002 0.000 0.296 282 I C 0.445 176.791 176.117 0.381 0.000 1.028 282 I CA -0.844 60.623 61.300 0.278 0.000 1.082 282 I CB 2.036 40.120 38.000 0.139 0.000 1.264 282 I HN 0.968 nan 8.210 nan 0.000 0.429 283 A N 6.801 129.854 122.820 0.388 0.000 2.355 283 A HA 0.935 5.254 4.320 -0.002 0.000 0.324 283 A C -1.144 176.582 177.584 0.237 0.000 1.117 283 A CA -0.497 51.657 52.037 0.194 0.000 0.785 283 A CB 1.280 20.387 19.000 0.179 0.000 1.254 283 A HN 0.647 nan 8.150 nan 0.000 0.453 284 L N 1.588 122.911 121.223 0.168 0.000 2.385 284 L HA 0.428 4.767 4.340 -0.002 0.000 0.273 284 L C -0.872 176.167 176.870 0.281 0.000 0.990 284 L CA -0.303 54.656 54.840 0.198 0.000 0.821 284 L CB 1.988 44.104 42.059 0.095 0.000 1.279 284 L HN 0.850 nan 8.230 nan 0.000 0.412 285 W N 5.708 127.031 121.300 0.037 0.000 2.283 285 W HA 0.328 4.987 4.660 -0.002 0.000 0.317 285 W C -1.259 175.217 176.519 -0.072 0.000 1.042 285 W CA -0.270 57.063 57.345 -0.021 0.000 1.348 285 W CB 1.330 30.705 29.460 -0.143 0.000 1.216 285 W HN 0.733 nan 8.180 nan 0.000 0.404 286 D N 2.780 122.830 120.400 -0.584 0.000 2.837 286 D HA 0.478 5.116 4.640 -0.002 0.000 0.294 286 D C 0.756 176.871 176.300 -0.308 0.000 1.158 286 D CA -0.274 53.360 54.000 -0.611 0.000 1.073 286 D CB 0.689 40.700 40.800 -1.314 0.000 1.419 286 D HN 0.213 nan 8.370 nan 0.000 0.584 287 A N 0.214 122.862 122.820 -0.287 0.000 1.858 287 A HA -0.114 4.205 4.320 -0.002 0.000 0.216 287 A C 2.135 179.550 177.584 -0.283 0.000 1.190 287 A CA 3.185 55.066 52.037 -0.260 0.000 0.617 287 A CB -1.426 17.249 19.000 -0.541 0.000 0.827 287 A HN 0.725 nan 8.150 nan 0.000 0.443 288 S N -0.394 115.115 115.700 -0.319 0.000 2.380 288 S HA -0.307 4.162 4.470 -0.002 0.000 0.229 288 S C 1.953 176.538 174.600 -0.026 0.000 1.043 288 S CA 1.740 59.883 58.200 -0.095 0.000 1.038 288 S CB -0.606 62.526 63.200 -0.113 0.000 0.872 288 S HN 0.617 nan 8.310 nan 0.000 0.456 289 Q N 1.462 121.196 119.800 -0.109 0.000 2.020 289 Q HA 0.136 4.475 4.340 -0.002 0.000 0.198 289 Q C 2.745 178.740 176.000 -0.010 0.000 0.974 289 Q CA 1.561 57.315 55.803 -0.083 0.000 0.829 289 Q CB -0.931 27.715 28.738 -0.153 0.000 0.894 289 Q HN 0.741 nan 8.270 nan 0.000 0.433 290 A N -0.124 122.710 122.820 0.023 0.000 2.015 290 A HA -0.100 4.219 4.320 -0.002 0.000 0.219 290 A C 1.763 179.357 177.584 0.017 0.000 1.163 290 A CA 0.909 52.990 52.037 0.074 0.000 0.646 290 A CB -0.556 18.473 19.000 0.048 0.000 0.806 290 A HN 0.238 nan 8.150 nan 0.000 0.448 291 F N 0.242 120.210 119.950 0.031 0.000 2.416 291 F HA -0.045 4.481 4.527 -0.002 0.000 0.296 291 F C 2.751 178.615 175.800 0.106 0.000 1.099 291 F CA 1.393 59.457 58.000 0.106 0.000 1.427 291 F CB 0.152 39.287 39.000 0.225 0.000 1.079 291 F HN 0.336 nan 8.300 nan 0.000 0.536 292 S N -1.124 114.715 115.700 0.233 0.000 2.475 292 S HA 0.011 4.480 4.470 -0.002 0.000 0.224 292 S C 0.838 175.481 174.600 0.072 0.000 1.042 292 S CA -0.185 58.099 58.200 0.141 0.000 0.935 292 S CB -0.668 62.596 63.200 0.108 0.000 0.801 292 S HN 0.214 nan 8.310 nan 0.000 0.509 293 N N 3.173 121.897 118.700 0.039 0.000 2.429 293 N HA 0.056 4.795 4.740 -0.002 0.000 0.271 293 N C -0.862 174.687 175.510 0.065 0.000 1.272 293 N CA 0.356 53.405 53.050 -0.002 0.000 0.921 293 N CB 0.070 38.494 38.487 -0.106 0.000 1.128 293 N HN 0.452 nan 8.380 nan 0.000 0.481 294 E N 2.871 123.104 120.200 0.054 0.000 2.195 294 E HA 0.445 4.794 4.350 -0.002 0.000 0.271 294 E C -0.572 176.078 176.600 0.084 0.000 0.923 294 E CA -0.762 55.683 56.400 0.075 0.000 0.790 294 E CB 2.185 31.917 29.700 0.053 0.000 1.155 294 E HN 0.461 nan 8.360 nan 0.000 0.402 298 E N 1.040 121.259 120.200 0.032 0.000 2.272 298 E HA 0.578 4.927 4.350 -0.002 0.000 0.269 298 E C -2.771 173.850 176.600 0.034 0.000 0.877 298 E CA -2.367 54.046 56.400 0.023 0.000 0.755 298 E CB 2.910 32.613 29.700 0.005 0.000 1.192 298 E HN 0.016 nan 8.360 nan 0.000 0.422 299 P HA -0.068 nan 4.420 nan 0.000 0.264 299 P C -0.307 176.998 177.300 0.009 0.000 1.183 299 P CA 0.297 63.409 63.100 0.020 0.000 0.763 299 P CB 0.224 31.907 31.700 -0.028 0.000 0.807 300 Y N 4.177 124.433 120.300 -0.074 0.000 2.151 300 Y HA -0.243 4.306 4.550 -0.002 0.000 0.284 300 Y C 2.214 178.035 175.900 -0.132 0.000 1.166 300 Y CA 1.806 59.869 58.100 -0.062 0.000 1.163 300 Y CB -0.779 37.684 38.460 0.004 0.000 0.974 300 Y HN 0.145 nan 8.280 nan 0.000 0.511 301 V N 0.199 119.981 119.914 -0.220 0.000 2.490 301 V HA -0.284 3.835 4.120 -0.002 0.000 0.250 301 V C 2.215 178.110 176.094 -0.331 0.000 1.061 301 V CA 2.543 64.612 62.300 -0.385 0.000 1.064 301 V CB -0.446 30.930 31.823 -0.745 0.000 0.670 301 V HN 0.622 nan 8.190 nan 0.000 0.461 302 E N -0.402 119.637 120.200 -0.267 0.000 2.072 302 E HA -0.163 4.186 4.350 -0.002 0.000 0.190 302 E C 2.147 178.652 176.600 -0.158 0.000 0.982 302 E CA 1.509 57.805 56.400 -0.174 0.000 0.803 302 E CB -0.234 29.400 29.700 -0.110 0.000 0.755 302 E HN 0.703 nan 8.360 nan 0.000 0.453 303 I N 0.928 121.388 120.570 -0.182 0.000 2.208 303 I HA -0.302 3.867 4.170 -0.002 0.000 0.245 303 I C 2.268 178.252 176.117 -0.223 0.000 1.097 303 I CA 0.990 62.178 61.300 -0.185 0.000 1.363 303 I CB -0.126 37.753 38.000 -0.202 0.000 1.051 303 I HN 0.226 nan 8.210 nan 0.000 0.413 304 L N 0.034 121.075 121.223 -0.303 0.000 2.095 304 L HA -0.154 4.184 4.340 -0.002 0.000 0.204 304 L C 2.557 179.331 176.870 -0.160 0.000 1.080 304 L CA 0.861 55.544 54.840 -0.262 0.000 0.759 304 L CB -0.498 41.369 42.059 -0.320 0.000 0.914 304 L HN 0.103 nan 8.230 nan 0.000 0.439 305 K N 0.785 121.094 120.400 -0.153 0.000 2.063 305 K HA -0.179 4.139 4.320 -0.002 0.000 0.208 305 K C 1.827 178.379 176.600 -0.079 0.000 1.048 305 K CA 1.593 57.818 56.287 -0.103 0.000 0.928 305 K CB -0.168 32.272 32.500 -0.099 0.000 0.713 305 K HN 0.179 nan 8.250 nan 0.000 0.442 306 N N 0.173 118.820 118.700 -0.089 0.000 2.270 306 N HA -0.067 4.671 4.740 -0.002 0.000 0.181 306 N C 1.643 177.113 175.510 -0.067 0.000 1.016 306 N CA 1.080 54.088 53.050 -0.069 0.000 0.870 306 N CB -0.122 38.324 38.487 -0.068 0.000 0.979 306 N HN 0.197 nan 8.380 nan 0.000 0.431 307 L N 0.387 121.559 121.223 -0.085 0.000 2.141 307 L HA -0.040 4.299 4.340 -0.002 0.000 0.209 307 L C 2.132 178.968 176.870 -0.056 0.000 1.094 307 L CA 0.592 55.384 54.840 -0.080 0.000 0.763 307 L CB -0.343 41.652 42.059 -0.107 0.000 0.908 307 L HN 0.120 nan 8.230 nan 0.000 0.437 308 L N -0.776 120.425 121.223 -0.038 0.000 2.017 308 L HA -0.194 4.145 4.340 -0.002 0.000 0.208 308 L C 2.657 179.528 176.870 0.002 0.000 1.073 308 L CA 1.545 56.390 54.840 0.008 0.000 0.745 308 L CB -0.958 41.111 42.059 0.015 0.000 0.894 308 L HN 0.267 nan 8.230 nan 0.000 0.432 309 T N -0.348 114.196 114.554 -0.017 0.000 2.699 309 T HA -0.189 4.160 4.350 -0.002 0.000 0.268 309 T C 2.028 176.720 174.700 -0.013 0.000 1.036 309 T CA 1.866 63.957 62.100 -0.014 0.000 1.147 309 T CB -0.190 68.665 68.868 -0.021 0.000 0.862 309 T HN 0.522 nan 8.240 nan 0.000 0.446 310 S N 1.043 116.729 115.700 -0.024 0.000 2.327 310 S HA 0.597 5.065 4.470 -0.002 0.000 0.213 310 S C 0.873 175.454 174.600 -0.031 0.000 1.032 310 S CA 0.184 58.367 58.200 -0.027 0.000 0.960 310 S CB -0.078 63.101 63.200 -0.035 0.000 0.900 310 S HN 0.759 nan 8.310 nan 0.000 0.469 311 A N 0.000 122.793 122.820 -0.044 0.000 2.254 311 A HA 0.000 4.319 4.320 -0.002 0.000 0.244 311 A CA 0.000 nan 52.037 nan 0.000 0.836 311 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 311 A HN 0.000 nan 8.150 nan 0.000 0.486