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 2e5w_1_C DATA FIRST_RESID 1 DATA SEQUENCE MRDMEFIEWY PRGYGVAFKV KRKILEEQSE YQKIEVYETE GFGKLLAIDG DATA SEQUENCE TVQLVTEGEK SYHEPLVHPA MLAHPNPRRV LIIGGGDGGA IREVLKHEEV DATA SEQUENCE EEVIMVEIDK KVIEISAKYI GIDGGILEKM LSDKHEKGKL IIGDGVKFIE DATA SEQUENCE ENSGFDVIIV DSTDPVGPAE MLFSEEFYKN AYRALNDPGI YVTQAGSVYL DATA SEQUENCE FTDEFLTAYR KMRKVFDKVY YYSFPVIGYA SPWAFLVGVK GSIDFMKVDA DATA SEQUENCE EKGKKLGLEY YDPDKHETLF QMPRYIVQML 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 0.000 176.319 176.300 0.031 0.000 1.140 1 M CA 0.000 55.318 55.300 0.030 0.000 0.988 1 M CB 0.000 32.619 32.600 0.032 0.000 1.302 2 R N 1.014 121.532 120.500 0.031 0.000 2.115 2 R HA 0.084 4.425 4.340 0.002 0.000 0.226 2 R C -0.357 175.966 176.300 0.038 0.000 1.100 2 R CA 2.127 58.245 56.100 0.031 0.000 0.980 2 R CB -0.163 30.155 30.300 0.029 0.000 0.875 2 R HN 0.856 nan 8.270 nan 0.000 0.445 3 D N -2.208 118.219 120.400 0.044 0.000 2.714 3 D HA 0.196 4.837 4.640 0.002 0.000 0.278 3 D C -0.383 175.955 176.300 0.062 0.000 1.102 3 D CA -0.702 53.331 54.000 0.055 0.000 1.108 3 D CB 0.362 41.197 40.800 0.059 0.000 1.444 3 D HN -0.082 nan 8.370 nan 0.000 0.568 4 M N -0.372 119.275 119.600 0.079 0.000 2.283 4 M HA 0.355 4.836 4.480 0.002 0.000 0.314 4 M C -0.050 176.304 176.300 0.090 0.000 1.153 4 M CA -0.278 55.078 55.300 0.092 0.000 1.084 4 M CB 1.121 33.798 32.600 0.127 0.000 1.468 4 M HN 0.480 nan 8.290 nan 0.000 0.474 5 E N 1.144 121.391 120.200 0.078 0.000 2.308 5 E HA 0.479 4.831 4.350 0.002 0.000 0.275 5 E C -1.899 174.722 176.600 0.034 0.000 0.890 5 E CA -0.801 55.635 56.400 0.058 0.000 0.754 5 E CB 1.927 31.637 29.700 0.018 0.000 1.207 5 E HN 0.534 nan 8.360 nan 0.000 0.426 6 F N 3.854 123.724 119.950 -0.133 0.000 2.458 6 F HA 0.642 5.170 4.527 0.002 0.000 0.336 6 F C -1.397 174.281 175.800 -0.203 0.000 1.114 6 F CA -0.788 57.064 58.000 -0.246 0.000 0.987 6 F CB 0.968 39.680 39.000 -0.480 0.000 1.130 6 F HN 0.489 nan 8.300 nan 0.000 0.458 7 I N 5.157 125.134 120.570 -0.988 0.000 2.569 7 I HA 0.273 4.444 4.170 0.002 0.000 0.290 7 I C -1.100 174.384 176.117 -1.055 0.000 1.088 7 I CA -0.749 60.031 61.300 -0.867 0.000 1.047 7 I CB 2.191 39.677 38.000 -0.856 0.000 1.237 7 I HN 0.578 nan 8.210 nan 0.000 0.421 8 E N 5.784 125.586 120.200 -0.664 0.000 2.113 8 E HA 0.286 4.638 4.350 0.002 0.000 0.273 8 E C -1.652 174.722 176.600 -0.376 0.000 0.924 8 E CA -0.633 55.527 56.400 -0.400 0.000 0.764 8 E CB 0.967 30.636 29.700 -0.051 0.000 1.104 8 E HN 0.414 nan 8.360 nan 0.000 0.406 9 W N 3.731 124.963 121.300 -0.114 0.000 2.315 9 W HA 0.292 4.954 4.660 0.002 0.000 0.316 9 W C -0.397 176.126 176.519 0.006 0.000 1.211 9 W CA -0.442 56.901 57.345 -0.002 0.000 1.201 9 W CB 0.672 30.112 29.460 -0.033 0.000 1.184 9 W HN 0.519 nan 8.180 nan 0.000 0.544 10 Y N 2.301 122.826 120.300 0.376 0.000 2.631 10 Y HA 0.451 5.002 4.550 0.002 0.000 0.328 10 Y C -1.671 174.418 175.900 0.315 0.000 1.118 10 Y CA -2.717 55.584 58.100 0.334 0.000 1.206 10 Y CB 0.025 38.650 38.460 0.275 0.000 1.337 10 Y HN 0.148 nan 8.280 nan 0.000 0.515 11 P HA 0.124 nan 4.420 nan 0.000 0.267 11 P C -0.541 176.915 177.300 0.261 0.000 1.201 11 P CA 0.683 63.963 63.100 0.300 0.000 0.775 11 P CB 0.377 32.250 31.700 0.289 0.000 0.854 12 R N 0.904 121.507 120.500 0.171 0.000 3.954 12 R HA -0.173 4.168 4.340 0.002 0.000 0.422 12 R C 0.977 177.372 176.300 0.158 0.000 1.091 12 R CA 0.602 56.782 56.100 0.134 0.000 1.168 12 R CB -2.630 27.741 30.300 0.118 0.000 1.752 12 R HN 0.925 nan 8.270 nan 0.000 0.547 13 G N 0.227 109.145 108.800 0.197 0.000 2.198 13 G HA2 -0.373 3.588 3.960 0.002 0.000 0.257 13 G HA3 -0.373 3.588 3.960 0.002 0.000 0.257 13 G C -0.329 174.822 174.900 0.419 0.000 1.042 13 G CA 0.494 45.705 45.100 0.184 0.000 0.791 13 G HN 0.469 nan 8.290 nan 0.000 0.502 14 Y N 0.627 121.154 120.300 0.379 0.000 2.342 14 Y HA 0.603 5.154 4.550 0.002 0.000 0.334 14 Y C 0.554 176.674 175.900 0.368 0.000 1.067 14 Y CA -0.115 58.171 58.100 0.309 0.000 1.128 14 Y CB 1.754 40.288 38.460 0.122 0.000 1.200 14 Y HN 0.439 nan 8.280 nan 0.000 0.464 15 G N 3.824 112.210 108.800 -0.690 0.000 2.638 15 G HA2 0.539 4.500 3.960 0.002 0.000 0.302 15 G HA3 0.539 4.500 3.960 0.002 0.000 0.302 15 G C -2.146 172.230 174.900 -0.873 0.000 1.365 15 G CA -0.782 43.806 45.100 -0.852 0.000 0.987 15 G HN 0.589 nan 8.290 nan 0.000 0.495 16 V N 1.178 120.807 119.914 -0.476 0.000 2.370 16 V HA 0.701 4.822 4.120 0.002 0.000 0.279 16 V C 0.477 176.313 176.094 -0.429 0.000 1.029 16 V CA -0.395 61.689 62.300 -0.360 0.000 0.870 16 V CB 0.849 32.651 31.823 -0.033 0.000 0.984 16 V HN 1.090 nan 8.190 nan 0.000 0.451 17 A N 5.225 127.720 122.820 -0.542 0.000 2.374 17 A HA 0.963 5.284 4.320 0.002 0.000 0.317 17 A C -1.309 175.933 177.584 -0.569 0.000 1.094 17 A CA -0.413 51.365 52.037 -0.432 0.000 0.765 17 A CB 1.221 20.003 19.000 -0.364 0.000 1.268 17 A HN 0.598 nan 8.150 nan 0.000 0.438 18 F N 1.191 121.113 119.950 -0.047 0.000 2.556 18 F HA 0.422 4.950 4.527 0.002 0.000 0.314 18 F C 0.285 176.094 175.800 0.016 0.000 1.106 18 F CA -0.749 57.234 58.000 -0.028 0.000 0.911 18 F CB 2.214 41.174 39.000 -0.067 0.000 1.190 18 F HN 0.313 nan 8.300 nan 0.000 0.448 19 K N 2.933 123.473 120.400 0.234 0.000 2.322 19 K HA 0.519 4.841 4.320 0.002 0.000 0.283 19 K C -0.653 176.055 176.600 0.179 0.000 1.042 19 K CA -0.251 56.133 56.287 0.161 0.000 0.958 19 K CB 1.236 33.816 32.500 0.134 0.000 0.984 19 K HN 0.516 nan 8.250 nan 0.000 0.473 20 V N 0.026 120.025 119.914 0.143 0.000 2.680 20 V HA 0.415 4.536 4.120 0.002 0.000 0.309 20 V C 0.894 177.066 176.094 0.129 0.000 1.052 20 V CA -0.864 61.520 62.300 0.140 0.000 0.908 20 V CB 2.030 33.946 31.823 0.155 0.000 1.001 20 V HN 0.632 nan 8.190 nan 0.000 0.431 21 K N 2.495 122.965 120.400 0.117 0.000 2.021 21 K HA 0.170 4.491 4.320 0.002 0.000 0.205 21 K C 0.642 177.303 176.600 0.102 0.000 1.047 21 K CA 1.518 57.861 56.287 0.094 0.000 0.943 21 K CB 0.076 32.621 32.500 0.075 0.000 0.725 21 K HN 0.896 nan 8.250 nan 0.000 0.439 22 R N 0.036 120.606 120.500 0.117 0.000 2.734 22 R HA 0.330 4.671 4.340 0.002 0.000 0.271 22 R C -1.545 174.823 176.300 0.113 0.000 1.021 22 R CA -1.056 55.107 56.100 0.104 0.000 0.893 22 R CB 1.102 31.438 30.300 0.060 0.000 1.244 22 R HN -0.228 nan 8.270 nan 0.000 0.464 23 K N 1.936 122.355 120.400 0.032 0.000 2.299 23 K HA 0.297 4.618 4.320 0.002 0.000 0.268 23 K C 0.239 176.737 176.600 -0.170 0.000 1.075 23 K CA -0.497 55.680 56.287 -0.183 0.000 0.936 23 K CB 0.671 33.027 32.500 -0.240 0.000 1.228 23 K HN 0.687 nan 8.250 nan 0.000 0.454 24 I N 3.738 124.207 120.570 -0.167 0.000 2.676 24 I HA -0.092 4.079 4.170 0.002 0.000 0.259 24 I C 0.301 176.315 176.117 -0.172 0.000 1.194 24 I CA 0.493 61.737 61.300 -0.094 0.000 1.473 24 I CB -0.016 37.979 38.000 -0.008 0.000 1.096 24 I HN 0.508 nan 8.210 nan 0.000 0.443 25 L N -0.183 120.864 121.223 -0.293 0.000 2.789 25 L HA 0.395 4.736 4.340 0.002 0.000 0.258 25 L C -1.478 175.213 176.870 -0.298 0.000 0.966 25 L CA -0.409 54.244 54.840 -0.311 0.000 0.916 25 L CB 1.782 43.540 42.059 -0.503 0.000 1.475 25 L HN 0.063 nan 8.230 nan 0.000 0.418 26 E N 2.861 122.935 120.200 -0.210 0.000 2.317 26 E HA 0.467 4.818 4.350 0.002 0.000 0.270 26 E C -1.832 174.705 176.600 -0.105 0.000 0.899 26 E CA -0.373 55.937 56.400 -0.149 0.000 0.814 26 E CB 1.349 30.982 29.700 -0.112 0.000 1.296 26 E HN 0.687 nan 8.360 nan 0.000 0.404 27 E N 3.425 123.570 120.200 -0.091 0.000 2.293 27 E HA 0.238 4.589 4.350 0.002 0.000 0.270 27 E C -1.459 175.121 176.600 -0.033 0.000 0.879 27 E CA -0.816 55.547 56.400 -0.062 0.000 0.756 27 E CB 1.814 31.470 29.700 -0.072 0.000 1.208 27 E HN 0.336 nan 8.360 nan 0.000 0.428 28 Q N 2.539 122.325 119.800 -0.023 0.000 2.372 28 Q HA 0.289 4.631 4.340 0.002 0.000 0.259 28 Q C -0.983 175.009 176.000 -0.013 0.000 0.993 28 Q CA -0.403 55.393 55.803 -0.012 0.000 0.854 28 Q CB 1.257 29.986 28.738 -0.014 0.000 1.231 28 Q HN 0.530 nan 8.270 nan 0.000 0.462 29 S N 2.251 117.953 115.700 0.002 0.000 2.694 29 S HA 0.287 4.758 4.470 0.002 0.000 0.278 29 S C 0.669 175.229 174.600 -0.066 0.000 1.152 29 S CA -0.405 57.794 58.200 -0.002 0.000 1.010 29 S CB 0.673 63.915 63.200 0.070 0.000 1.104 29 S HN 0.721 nan 8.310 nan 0.000 0.547 30 E N -0.531 119.562 120.200 -0.178 0.000 2.333 30 E HA -0.094 4.257 4.350 0.002 0.000 0.198 30 E C 0.716 177.023 176.600 -0.489 0.000 1.007 30 E CA 1.214 57.381 56.400 -0.389 0.000 0.845 30 E CB -0.221 29.119 29.700 -0.599 0.000 0.766 30 E HN 0.719 nan 8.360 nan 0.000 0.507 31 Y N -0.371 119.926 120.300 -0.004 0.000 2.539 31 Y HA 0.127 4.678 4.550 0.002 0.000 0.284 31 Y C 1.136 177.033 175.900 -0.005 0.000 1.134 31 Y CA 0.045 58.143 58.100 -0.004 0.000 1.251 31 Y CB 0.656 39.113 38.460 -0.004 0.000 1.260 31 Y HN -0.084 nan 8.280 nan 0.000 0.528 32 Q N -0.618 119.267 119.800 0.142 0.000 2.756 32 Q HA 0.234 4.575 4.340 0.002 0.000 0.295 32 Q C -1.559 174.471 176.000 0.049 0.000 0.903 32 Q CA -1.109 54.743 55.803 0.081 0.000 0.768 32 Q CB 1.970 30.758 28.738 0.083 0.000 1.472 32 Q HN 0.002 nan 8.270 nan 0.000 0.416 33 K N 1.562 121.985 120.400 0.037 0.000 2.276 33 K HA 0.456 4.777 4.320 0.002 0.000 0.285 33 K C -0.987 175.627 176.600 0.024 0.000 1.062 33 K CA -0.297 56.005 56.287 0.026 0.000 0.918 33 K CB 0.418 32.938 32.500 0.032 0.000 1.055 33 K HN 0.535 nan 8.250 nan 0.000 0.477 34 I N 3.911 124.481 120.570 -0.001 0.000 2.377 34 I HA 0.259 4.430 4.170 0.002 0.000 0.293 34 I C -0.400 175.682 176.117 -0.058 0.000 0.987 34 I CA -0.522 60.766 61.300 -0.020 0.000 1.185 34 I CB 1.742 39.721 38.000 -0.035 0.000 1.341 34 I HN 0.580 nan 8.210 nan 0.000 0.455 35 E N 4.899 125.068 120.200 -0.051 0.000 2.314 35 E HA 0.634 4.985 4.350 0.002 0.000 0.272 35 E C -1.539 174.971 176.600 -0.150 0.000 0.884 35 E CA -0.790 55.534 56.400 -0.126 0.000 0.753 35 E CB 3.318 33.000 29.700 -0.030 0.000 1.213 35 E HN 0.206 nan 8.360 nan 0.000 0.432 36 V N 2.954 122.690 119.914 -0.297 0.000 2.483 36 V HA 0.409 4.530 4.120 0.002 0.000 0.297 36 V C -1.327 174.601 176.094 -0.276 0.000 1.027 36 V CA -0.796 61.382 62.300 -0.203 0.000 0.855 36 V CB 0.562 32.263 31.823 -0.203 0.000 0.995 36 V HN 0.576 nan 8.190 nan 0.000 0.424 37 Y N 1.606 121.825 120.300 -0.136 0.000 2.587 37 Y HA 0.693 5.244 4.550 0.002 0.000 0.337 37 Y C 0.176 176.029 175.900 -0.079 0.000 1.065 37 Y CA -1.236 56.807 58.100 -0.095 0.000 1.126 37 Y CB 1.572 39.960 38.460 -0.120 0.000 1.279 37 Y HN 0.605 nan 8.280 nan 0.000 0.489 38 E N 1.322 121.607 120.200 0.142 0.000 2.092 38 E HA 0.286 4.637 4.350 0.002 0.000 0.271 38 E C -0.650 176.002 176.600 0.088 0.000 0.919 38 E CA -0.616 55.832 56.400 0.080 0.000 0.760 38 E CB 0.534 30.276 29.700 0.069 0.000 1.106 38 E HN 0.628 nan 8.360 nan 0.000 0.408 39 T N 0.615 115.198 114.554 0.048 0.000 2.849 39 T HA 0.207 4.558 4.350 0.002 0.000 0.284 39 T C 1.048 175.812 174.700 0.106 0.000 1.004 39 T CA -0.392 61.752 62.100 0.074 0.000 1.021 39 T CB 1.322 70.210 68.868 0.034 0.000 1.013 39 T HN 0.587 nan 8.240 nan 0.000 0.527 40 E N 0.828 121.117 120.200 0.148 0.000 2.107 40 E HA 0.049 4.400 4.350 0.002 0.000 0.191 40 E C 1.674 178.331 176.600 0.094 0.000 0.982 40 E CA 0.998 57.470 56.400 0.120 0.000 0.809 40 E CB -0.530 29.250 29.700 0.132 0.000 0.756 40 E HN 0.934 nan 8.360 nan 0.000 0.459 41 G N -1.418 107.472 108.800 0.149 0.000 4.008 41 G HA2 0.113 4.074 3.960 0.002 0.000 0.278 41 G HA3 0.113 4.074 3.960 0.002 0.000 0.278 41 G C 0.024 174.743 174.900 -0.303 0.000 1.021 41 G CA -0.332 44.734 45.100 -0.056 0.000 0.833 41 G HN 0.114 nan 8.290 nan 0.000 0.454 42 F N 0.915 120.874 119.950 0.015 0.000 2.815 42 F HA 0.464 4.992 4.527 0.002 0.000 0.323 42 F C 1.426 177.174 175.800 -0.086 0.000 1.151 42 F CA -0.196 57.785 58.000 -0.033 0.000 1.191 42 F CB 0.959 39.904 39.000 -0.092 0.000 1.069 42 F HN 0.332 nan 8.300 nan 0.000 0.514 43 G N 1.263 110.097 108.800 0.057 0.000 2.539 43 G HA2 -0.270 3.692 3.960 0.002 0.000 0.256 43 G HA3 -0.270 3.692 3.960 0.002 0.000 0.256 43 G C -0.174 174.725 174.900 -0.001 0.000 1.233 43 G CA -0.659 44.454 45.100 0.023 0.000 0.936 43 G HN 0.227 nan 8.290 nan 0.000 0.571 44 K N -0.321 120.071 120.400 -0.014 0.000 2.144 44 K HA 0.670 4.992 4.320 0.002 0.000 0.270 44 K C -0.100 176.439 176.600 -0.102 0.000 1.005 44 K CA -0.463 55.806 56.287 -0.030 0.000 0.932 44 K CB 1.815 34.318 32.500 0.004 0.000 1.021 44 K HN 0.566 nan 8.250 nan 0.000 0.462 45 L N 3.733 124.879 121.223 -0.130 0.000 2.349 45 L HA 0.378 4.719 4.340 0.002 0.000 0.278 45 L C -1.578 175.200 176.870 -0.154 0.000 0.996 45 L CA -1.212 53.480 54.840 -0.247 0.000 0.825 45 L CB 1.135 42.908 42.059 -0.477 0.000 1.243 45 L HN 0.491 nan 8.230 nan 0.000 0.412 46 L N 5.598 126.734 121.223 -0.146 0.000 2.264 46 L HA 0.802 5.143 4.340 0.002 0.000 0.289 46 L C -0.427 176.382 176.870 -0.101 0.000 1.044 46 L CA 0.097 54.884 54.840 -0.089 0.000 0.807 46 L CB 1.276 43.302 42.059 -0.055 0.000 1.192 46 L HN 0.681 nan 8.230 nan 0.000 0.425 47 A N 6.341 129.134 122.820 -0.045 0.000 2.365 47 A HA 0.818 5.139 4.320 0.002 0.000 0.318 47 A C -0.985 176.627 177.584 0.046 0.000 1.091 47 A CA -0.511 51.531 52.037 0.009 0.000 0.763 47 A CB 0.956 20.014 19.000 0.098 0.000 1.248 47 A HN 0.665 nan 8.150 nan 0.000 0.442 48 I N 1.702 122.300 120.570 0.047 0.000 2.447 48 I HA 0.278 4.449 4.170 0.002 0.000 0.287 48 I C -0.622 175.527 176.117 0.054 0.000 1.023 48 I CA -0.412 60.912 61.300 0.040 0.000 1.083 48 I CB 1.813 39.822 38.000 0.015 0.000 1.245 48 I HN 0.739 nan 8.210 nan 0.000 0.434 49 D N 5.206 125.642 120.400 0.060 0.000 2.751 49 D HA -0.207 4.434 4.640 0.002 0.000 0.233 49 D C 1.160 177.503 176.300 0.070 0.000 1.149 49 D CA 1.730 55.763 54.000 0.055 0.000 0.682 49 D CB -0.896 39.923 40.800 0.033 0.000 1.068 49 D HN 1.154 nan 8.370 nan 0.000 0.429 50 G N -1.264 107.612 108.800 0.127 0.000 2.179 50 G HA2 -0.302 3.659 3.960 0.002 0.000 0.260 50 G HA3 -0.302 3.659 3.960 0.002 0.000 0.260 50 G C 0.454 175.467 174.900 0.187 0.000 0.977 50 G CA 1.067 46.268 45.100 0.168 0.000 0.641 50 G HN 1.092 nan 8.290 nan 0.000 0.533 51 T N -1.184 113.439 114.554 0.115 0.000 2.837 51 T HA 0.664 5.015 4.350 0.002 0.000 0.285 51 T C 0.322 175.062 174.700 0.067 0.000 0.984 51 T CA -0.292 61.843 62.100 0.058 0.000 1.049 51 T CB 2.400 71.251 68.868 -0.028 0.000 0.947 51 T HN 0.806 nan 8.240 nan 0.000 0.472 52 V N 4.412 124.373 119.914 0.078 0.000 2.529 52 V HA 0.070 4.191 4.120 0.002 0.000 0.292 52 V C 1.206 177.282 176.094 -0.029 0.000 1.028 52 V CA -0.011 62.301 62.300 0.021 0.000 1.074 52 V CB 0.634 32.538 31.823 0.136 0.000 0.958 52 V HN 0.922 nan 8.190 nan 0.000 0.481 53 Q N 3.777 123.552 119.800 -0.042 0.000 2.394 53 Q HA 0.325 4.666 4.340 0.002 0.000 0.218 53 Q C -0.079 175.894 176.000 -0.046 0.000 0.907 53 Q CA 0.490 56.263 55.803 -0.050 0.000 0.919 53 Q CB 0.724 29.430 28.738 -0.054 0.000 1.051 53 Q HN 0.809 nan 8.270 nan 0.000 0.538 54 L N -3.546 117.621 121.223 -0.095 0.000 3.002 54 L HA 0.536 4.877 4.340 0.002 0.000 0.267 54 L C -1.220 175.527 176.870 -0.205 0.000 0.997 54 L CA -1.314 53.425 54.840 -0.170 0.000 0.961 54 L CB 1.266 43.272 42.059 -0.089 0.000 1.502 54 L HN -0.222 nan 8.230 nan 0.000 0.408 55 V N -2.227 117.557 119.914 -0.217 0.000 2.531 55 V HA 0.608 4.729 4.120 0.002 0.000 0.301 55 V C 1.189 177.236 176.094 -0.079 0.000 1.034 55 V CA 0.339 62.508 62.300 -0.219 0.000 0.865 55 V CB 0.901 32.519 31.823 -0.342 0.000 0.995 55 V HN 1.187 nan 8.190 nan 0.000 0.424 56 T N 0.395 114.925 114.554 -0.039 0.000 2.822 56 T HA -0.117 4.234 4.350 0.002 0.000 0.270 56 T C 0.575 175.300 174.700 0.042 0.000 1.064 56 T CA 1.559 63.665 62.100 0.010 0.000 1.131 56 T CB -0.434 68.441 68.868 0.013 0.000 0.858 56 T HN 0.820 nan 8.240 nan 0.000 0.483 57 E N 1.046 121.285 120.200 0.065 0.000 2.136 57 E HA 0.503 4.855 4.350 0.002 0.000 0.246 57 E C 0.728 177.431 176.600 0.173 0.000 1.017 57 E CA -0.182 56.279 56.400 0.102 0.000 0.883 57 E CB 0.498 30.236 29.700 0.063 0.000 1.199 57 E HN 0.579 nan 8.360 nan 0.000 0.447 58 G N 2.942 111.811 108.800 0.115 0.000 2.977 58 G HA2 -0.232 3.729 3.960 0.002 0.000 0.211 58 G HA3 -0.232 3.729 3.960 0.002 0.000 0.211 58 G C 0.940 175.757 174.900 -0.139 0.000 0.994 58 G CA -0.001 45.133 45.100 0.055 0.000 0.795 58 G HN 0.466 nan 8.290 nan 0.000 0.518 59 E N 1.842 121.997 120.200 -0.075 0.000 2.267 59 E HA -0.033 4.319 4.350 0.002 0.000 0.197 59 E C 1.839 178.395 176.600 -0.073 0.000 0.998 59 E CA 1.538 57.885 56.400 -0.088 0.000 0.830 59 E CB -0.301 29.442 29.700 0.071 0.000 0.751 59 E HN 0.499 nan 8.360 nan 0.000 0.491 60 K N 0.611 120.959 120.400 -0.087 0.000 2.283 60 K HA -0.048 4.273 4.320 0.002 0.000 0.202 60 K C 2.068 178.437 176.600 -0.384 0.000 1.048 60 K CA 1.172 57.421 56.287 -0.064 0.000 0.948 60 K CB -0.126 32.471 32.500 0.162 0.000 0.742 60 K HN 0.337 nan 8.250 nan 0.000 0.458 61 S N -0.280 114.924 115.700 -0.827 0.000 2.515 61 S HA -0.153 4.318 4.470 0.002 0.000 0.231 61 S C 1.726 176.160 174.600 -0.276 0.000 0.987 61 S CA 0.495 58.261 58.200 -0.724 0.000 0.936 61 S CB -0.208 62.611 63.200 -0.636 0.000 0.766 61 S HN 0.454 nan 8.310 nan 0.000 0.528 62 Y N 1.206 121.260 120.300 -0.410 0.000 2.422 62 Y HA 0.287 4.838 4.550 0.002 0.000 0.291 62 Y C 2.091 177.805 175.900 -0.310 0.000 1.144 62 Y CA 0.842 58.741 58.100 -0.335 0.000 1.208 62 Y CB -0.388 37.747 38.460 -0.541 0.000 1.195 62 Y HN 0.305 nan 8.280 nan 0.000 0.535 63 H N 0.073 119.057 119.070 -0.144 0.000 2.423 63 H HA -0.084 4.473 4.556 0.002 0.000 0.297 63 H C 1.899 177.044 175.328 -0.306 0.000 1.075 63 H CA 1.705 57.618 56.048 -0.225 0.000 1.342 63 H CB 0.171 29.911 29.762 -0.037 0.000 1.395 63 H HN 0.453 nan 8.280 nan 0.000 0.530 64 E N 0.295 120.417 120.200 -0.130 0.000 2.028 64 E HA -0.114 4.237 4.350 0.002 0.000 0.191 64 E C -0.569 175.852 176.600 -0.298 0.000 0.988 64 E CA 1.042 57.418 56.400 -0.041 0.000 0.799 64 E CB -0.705 29.073 29.700 0.130 0.000 0.755 64 E HN 0.507 nan 8.360 nan 0.000 0.447 65 P HA -0.135 nan 4.420 nan 0.000 0.221 65 P C 1.686 178.527 177.300 -0.765 0.000 1.150 65 P CA 0.881 63.498 63.100 -0.805 0.000 0.800 65 P CB 0.072 31.160 31.700 -1.020 0.000 0.787 66 L N -0.308 120.466 121.223 -0.748 0.000 2.056 66 L HA -0.079 4.263 4.340 0.002 0.000 0.207 66 L C 2.221 178.896 176.870 -0.324 0.000 1.078 66 L CA 1.817 56.330 54.840 -0.544 0.000 0.749 66 L CB -0.911 40.845 42.059 -0.506 0.000 0.901 66 L HN -0.226 nan 8.230 nan 0.000 0.433 67 V N -1.332 118.357 119.914 -0.375 0.000 2.521 67 V HA -0.093 4.029 4.120 0.002 0.000 0.239 67 V C 2.495 178.405 176.094 -0.308 0.000 1.053 67 V CA 1.043 63.134 62.300 -0.348 0.000 1.073 67 V CB -0.786 30.774 31.823 -0.439 0.000 0.746 67 V HN 0.440 nan 8.190 nan 0.000 0.476 68 H N 0.172 119.182 119.070 -0.100 0.000 2.387 68 H HA -0.053 4.504 4.556 0.002 0.000 0.299 68 H C -0.171 175.088 175.328 -0.115 0.000 1.090 68 H CA 1.660 57.707 56.048 -0.002 0.000 1.332 68 H CB -1.755 28.099 29.762 0.153 0.000 1.386 68 H HN 0.391 nan 8.280 nan 0.000 0.516 69 P HA -0.103 nan 4.420 nan 0.000 0.214 69 P C 1.678 179.023 177.300 0.075 0.000 1.163 69 P CA 1.998 64.950 63.100 -0.247 0.000 0.883 69 P CB -0.107 31.307 31.700 -0.477 0.000 0.788 70 A N -0.919 121.979 122.820 0.130 0.000 1.902 70 A HA -0.196 4.125 4.320 0.002 0.000 0.217 70 A C 2.153 179.771 177.584 0.057 0.000 1.181 70 A CA 1.886 54.013 52.037 0.149 0.000 0.623 70 A CB -1.491 17.524 19.000 0.024 0.000 0.818 70 A HN 0.039 nan 8.150 nan 0.000 0.443 71 M N -0.483 119.081 119.600 -0.060 0.000 2.159 71 M HA -0.056 4.425 4.480 0.002 0.000 0.263 71 M C 2.031 178.251 176.300 -0.133 0.000 1.063 71 M CA 1.304 56.475 55.300 -0.215 0.000 1.110 71 M CB -1.219 31.039 32.600 -0.570 0.000 1.374 71 M HN 0.392 nan 8.290 nan 0.000 0.411 72 L N -0.836 120.378 121.223 -0.016 0.000 2.395 72 L HA -0.030 4.312 4.340 0.002 0.000 0.218 72 L C 2.435 179.305 176.870 -0.000 0.000 1.130 72 L CA 0.409 55.269 54.840 0.032 0.000 0.826 72 L CB -0.619 41.485 42.059 0.076 0.000 0.941 72 L HN 0.212 nan 8.230 nan 0.000 0.451 73 A N -1.951 120.883 122.820 0.024 0.000 2.072 73 A HA -0.076 4.245 4.320 0.002 0.000 0.216 73 A C 1.088 178.712 177.584 0.068 0.000 1.156 73 A CA 0.224 52.279 52.037 0.031 0.000 0.701 73 A CB -0.367 18.726 19.000 0.154 0.000 0.816 73 A HN 0.288 nan 8.150 nan 0.000 0.458 74 H N 0.970 120.050 119.070 0.016 0.000 2.646 74 H HA 0.194 4.751 4.556 0.002 0.000 0.325 74 H C -1.620 173.713 175.328 0.008 0.000 1.075 74 H CA -1.453 54.607 56.048 0.019 0.000 1.421 74 H CB 1.528 31.296 29.762 0.009 0.000 1.461 74 H HN 0.105 nan 8.280 nan 0.000 0.525 75 P HA -0.096 nan 4.420 nan 0.000 0.223 75 P C -0.153 177.231 177.300 0.140 0.000 1.151 75 P CA 0.906 64.003 63.100 -0.006 0.000 0.787 75 P CB 0.685 32.328 31.700 -0.095 0.000 0.788 76 N N -0.679 118.262 118.700 0.401 0.000 3.153 76 N HA 0.134 4.875 4.740 0.002 0.000 0.208 76 N C -2.996 172.625 175.510 0.184 0.000 1.462 76 N CA -1.304 51.902 53.050 0.260 0.000 0.754 76 N CB 0.598 39.183 38.487 0.163 0.000 1.558 76 N HN -0.121 nan 8.380 nan 0.000 0.605 77 P HA 0.195 nan 4.420 nan 0.000 0.252 77 P C 0.104 177.347 177.300 -0.096 0.000 1.727 77 P CA -0.065 62.889 63.100 -0.243 0.000 1.134 77 P CB 0.353 31.918 31.700 -0.225 0.000 1.876 78 R N 1.398 121.861 120.500 -0.063 0.000 2.090 78 R HA 0.090 4.431 4.340 0.002 0.000 0.219 78 R C 1.214 177.520 176.300 0.010 0.000 1.100 78 R CA 0.560 56.657 56.100 -0.005 0.000 0.991 78 R CB 0.235 30.542 30.300 0.012 0.000 0.893 78 R HN 0.247 nan 8.270 nan 0.000 0.443 79 R N 1.278 121.785 120.500 0.011 0.000 2.388 79 R HA 0.304 4.645 4.340 0.002 0.000 0.314 79 R C -1.547 174.859 176.300 0.176 0.000 0.959 79 R CA -0.248 55.902 56.100 0.083 0.000 0.851 79 R CB 1.403 31.723 30.300 0.034 0.000 1.168 79 R HN -0.136 nan 8.270 nan 0.000 0.472 80 V N 5.511 125.522 119.914 0.162 0.000 2.581 80 V HA 0.452 4.573 4.120 0.002 0.000 0.303 80 V C -0.700 175.431 176.094 0.062 0.000 1.041 80 V CA -0.970 61.394 62.300 0.108 0.000 0.907 80 V CB 1.703 33.525 31.823 -0.001 0.000 0.994 80 V HN 0.596 nan 8.190 nan 0.000 0.442 81 L N 5.854 126.995 121.223 -0.136 0.000 2.322 81 L HA 0.694 5.035 4.340 0.002 0.000 0.281 81 L C -0.765 175.958 176.870 -0.244 0.000 1.014 81 L CA 0.099 54.710 54.840 -0.382 0.000 0.815 81 L CB 1.319 42.784 42.059 -0.989 0.000 1.247 81 L HN 0.558 nan 8.230 nan 0.000 0.421 82 I N 6.254 126.694 120.570 -0.217 0.000 2.418 82 I HA 0.395 4.566 4.170 0.002 0.000 0.287 82 I C -0.683 175.334 176.117 -0.168 0.000 1.008 82 I CA -0.419 60.787 61.300 -0.157 0.000 1.104 82 I CB 1.757 39.685 38.000 -0.121 0.000 1.264 82 I HN 0.506 nan 8.210 nan 0.000 0.438 83 I N 5.983 126.485 120.570 -0.114 0.000 2.321 83 I HA 0.551 4.722 4.170 0.002 0.000 0.291 83 I C 0.918 176.997 176.117 -0.064 0.000 0.998 83 I CA 0.135 61.376 61.300 -0.099 0.000 1.227 83 I CB 1.171 39.153 38.000 -0.029 0.000 1.368 83 I HN 0.901 nan 8.210 nan 0.000 0.466 84 G N 4.362 113.114 108.800 -0.080 0.000 2.496 84 G HA2 -0.036 3.925 3.960 0.002 0.000 0.243 84 G HA3 -0.036 3.925 3.960 0.002 0.000 0.243 84 G C 0.593 175.476 174.900 -0.028 0.000 1.176 84 G CA -0.020 45.053 45.100 -0.045 0.000 0.940 84 G HN 1.527 nan 8.290 nan 0.000 0.573 85 G N -0.645 108.171 108.800 0.025 0.000 2.273 85 G HA2 0.161 4.123 3.960 0.002 0.000 0.280 85 G HA3 0.161 4.123 3.960 0.002 0.000 0.280 85 G C 1.945 176.843 174.900 -0.004 0.000 1.047 85 G CA 1.249 46.372 45.100 0.038 0.000 0.869 85 G HN 2.398 nan 8.290 nan 0.000 0.502 86 G N 0.359 109.155 108.800 -0.007 0.000 2.501 86 G HA2 -0.022 3.939 3.960 0.002 0.000 0.220 86 G HA3 -0.022 3.939 3.960 0.002 0.000 0.220 86 G C 1.185 176.079 174.900 -0.010 0.000 1.114 86 G CA 1.528 46.617 45.100 -0.018 0.000 0.757 86 G HN 0.865 nan 8.290 nan 0.000 0.559 87 D N -1.851 118.551 120.400 0.002 0.000 2.347 87 D HA 0.263 4.904 4.640 0.002 0.000 0.213 87 D C 1.816 178.089 176.300 -0.045 0.000 0.985 87 D CA 0.720 54.719 54.000 -0.001 0.000 0.879 87 D CB -0.236 40.585 40.800 0.036 0.000 0.919 87 D HN 0.326 nan 8.370 nan 0.000 0.526 88 G N -0.361 108.393 108.800 -0.076 0.000 2.184 88 G HA2 -0.299 3.662 3.960 0.002 0.000 0.264 88 G HA3 -0.299 3.662 3.960 0.002 0.000 0.264 88 G C 1.190 175.960 174.900 -0.217 0.000 0.975 88 G CA 0.294 45.324 45.100 -0.117 0.000 0.642 88 G HN 0.619 nan 8.290 nan 0.000 0.536 89 G N 0.469 109.024 108.800 -0.409 0.000 2.402 89 G HA2 0.230 4.191 3.960 0.002 0.000 0.216 89 G HA3 0.230 4.191 3.960 0.002 0.000 0.216 89 G C 1.969 176.464 174.900 -0.676 0.000 1.162 89 G CA 2.487 47.062 45.100 -0.875 0.000 0.777 89 G HN 1.531 nan 8.290 nan 0.000 0.539 90 A N 0.682 123.244 122.820 -0.430 0.000 1.873 90 A HA 0.089 4.410 4.320 0.002 0.000 0.215 90 A C 2.358 179.865 177.584 -0.130 0.000 1.186 90 A CA 1.306 53.258 52.037 -0.141 0.000 0.616 90 A CB -0.441 18.559 19.000 0.000 0.000 0.823 90 A HN 0.386 nan 8.150 nan 0.000 0.442 91 I N -0.845 119.649 120.570 -0.128 0.000 2.454 91 I HA -0.224 3.947 4.170 0.002 0.000 0.254 91 I C 2.567 178.630 176.117 -0.089 0.000 1.156 91 I CA 1.399 62.633 61.300 -0.109 0.000 1.433 91 I CB -0.170 37.751 38.000 -0.132 0.000 1.082 91 I HN 0.402 nan 8.210 nan 0.000 0.432 92 R N 0.573 121.013 120.500 -0.101 0.000 2.075 92 R HA -0.179 4.162 4.340 0.002 0.000 0.232 92 R C 2.008 178.302 176.300 -0.010 0.000 1.126 92 R CA 1.475 57.542 56.100 -0.055 0.000 0.963 92 R CB -0.089 30.169 30.300 -0.070 0.000 0.858 92 R HN 0.352 nan 8.270 nan 0.000 0.435 93 E N 0.229 120.412 120.200 -0.028 0.000 2.072 93 E HA -0.107 4.245 4.350 0.002 0.000 0.190 93 E C 2.139 178.802 176.600 0.106 0.000 0.982 93 E CA 0.946 57.366 56.400 0.033 0.000 0.803 93 E CB -0.280 29.327 29.700 -0.155 0.000 0.755 93 E HN 0.177 nan 8.360 nan 0.000 0.453 94 V N 1.876 121.815 119.914 0.042 0.000 2.255 94 V HA -0.248 3.873 4.120 0.002 0.000 0.247 94 V C 2.527 178.731 176.094 0.183 0.000 1.051 94 V CA 1.490 63.866 62.300 0.127 0.000 1.018 94 V CB -0.588 31.241 31.823 0.009 0.000 0.641 94 V HN 0.232 nan 8.190 nan 0.000 0.445 95 L N -0.478 120.796 121.223 0.085 0.000 2.447 95 L HA -0.191 4.150 4.340 0.002 0.000 0.225 95 L C 2.406 179.323 176.870 0.080 0.000 1.148 95 L CA 1.265 56.154 54.840 0.082 0.000 0.808 95 L CB -0.610 41.482 42.059 0.055 0.000 0.928 95 L HN 0.360 nan 8.230 nan 0.000 0.448 96 K N -1.048 119.391 120.400 0.064 0.000 2.362 96 K HA -0.050 4.271 4.320 0.002 0.000 0.200 96 K C 0.276 176.787 176.600 -0.149 0.000 1.046 96 K CA 0.455 56.713 56.287 -0.048 0.000 0.952 96 K CB -0.026 32.429 32.500 -0.073 0.000 0.753 96 K HN 0.378 nan 8.250 nan 0.000 0.466 97 H N 1.459 120.572 119.070 0.072 0.000 2.705 97 H HA 0.005 4.562 4.556 0.002 0.000 0.291 97 H C 0.891 176.245 175.328 0.042 0.000 1.085 97 H CA 0.055 56.137 56.048 0.057 0.000 1.357 97 H CB 1.110 30.911 29.762 0.066 0.000 1.419 97 H HN 0.325 nan 8.280 nan 0.000 0.462 98 E N 2.318 122.586 120.200 0.113 0.000 2.209 98 E HA -0.218 4.133 4.350 0.002 0.000 0.196 98 E C 0.501 177.151 176.600 0.084 0.000 0.993 98 E CA 1.339 57.786 56.400 0.079 0.000 0.819 98 E CB 0.064 29.793 29.700 0.049 0.000 0.745 98 E HN 0.538 nan 8.360 nan 0.000 0.477 99 E N 1.065 121.327 120.200 0.103 0.000 2.338 99 E HA -0.004 4.348 4.350 0.002 0.000 0.197 99 E C 0.203 176.842 176.600 0.064 0.000 1.007 99 E CA 0.392 56.838 56.400 0.076 0.000 0.849 99 E CB 0.155 29.901 29.700 0.076 0.000 0.774 99 E HN 0.054 nan 8.360 nan 0.000 0.506 100 V N 2.012 121.974 119.914 0.080 0.000 2.540 100 V HA -0.081 4.040 4.120 0.002 0.000 0.297 100 V C 1.064 177.194 176.094 0.061 0.000 1.024 100 V CA 0.835 63.173 62.300 0.064 0.000 1.105 100 V CB 0.922 32.793 31.823 0.079 0.000 0.938 100 V HN 0.197 nan 8.190 nan 0.000 0.482 101 E N 2.546 122.777 120.200 0.052 0.000 2.364 101 E HA 0.178 4.529 4.350 0.002 0.000 0.203 101 E C 0.519 177.156 176.600 0.062 0.000 0.888 101 E CA 0.101 56.532 56.400 0.052 0.000 0.989 101 E CB 0.947 30.670 29.700 0.039 0.000 0.985 101 E HN 0.811 nan 8.360 nan 0.000 0.499 102 E N 0.628 120.867 120.200 0.064 0.000 2.321 102 E HA 0.327 4.678 4.350 0.002 0.000 0.281 102 E C -1.809 174.839 176.600 0.081 0.000 0.910 102 E CA -0.484 55.962 56.400 0.076 0.000 0.770 102 E CB 2.162 31.911 29.700 0.081 0.000 1.225 102 E HN -0.165 nan 8.360 nan 0.000 0.417 103 V N 5.723 125.671 119.914 0.057 0.000 2.483 103 V HA 0.442 4.563 4.120 0.002 0.000 0.297 103 V C -0.179 175.921 176.094 0.009 0.000 1.027 103 V CA -0.606 61.710 62.300 0.027 0.000 0.855 103 V CB 1.465 33.271 31.823 -0.029 0.000 0.995 103 V HN 0.658 nan 8.190 nan 0.000 0.424 104 I N 5.211 125.793 120.570 0.020 0.000 2.336 104 I HA 0.498 4.669 4.170 0.002 0.000 0.292 104 I C -0.153 175.867 176.117 -0.163 0.000 0.991 104 I CA -0.273 61.006 61.300 -0.035 0.000 1.227 104 I CB 1.631 39.669 38.000 0.062 0.000 1.366 104 I HN 0.542 nan 8.210 nan 0.000 0.466 105 M N 7.223 126.717 119.600 -0.176 0.000 2.181 105 M HA 0.458 4.939 4.480 0.002 0.000 0.323 105 M C -1.571 174.580 176.300 -0.249 0.000 1.004 105 M CA -0.637 54.545 55.300 -0.196 0.000 0.941 105 M CB 1.466 33.982 32.600 -0.140 0.000 1.579 105 M HN 0.278 nan 8.290 nan 0.000 0.427 106 V N 4.127 123.853 119.914 -0.313 0.000 2.313 106 V HA 0.385 4.506 4.120 0.002 0.000 0.278 106 V C -0.604 175.370 176.094 -0.201 0.000 1.017 106 V CA -0.563 61.539 62.300 -0.329 0.000 0.823 106 V CB 1.125 32.620 31.823 -0.548 0.000 1.010 106 V HN 0.782 nan 8.190 nan 0.000 0.443 107 E N 3.567 123.676 120.200 -0.152 0.000 2.158 107 E HA 0.422 4.774 4.350 0.002 0.000 0.271 107 E C 0.324 176.840 176.600 -0.141 0.000 0.911 107 E CA -0.436 55.887 56.400 -0.127 0.000 0.767 107 E CB 1.810 31.455 29.700 -0.093 0.000 1.120 107 E HN 0.539 nan 8.360 nan 0.000 0.405 108 I N 2.448 122.895 120.570 -0.206 0.000 2.716 108 I HA 0.064 4.235 4.170 0.002 0.000 0.259 108 I C -0.005 175.872 176.117 -0.400 0.000 1.172 108 I CA 0.597 61.702 61.300 -0.324 0.000 1.478 108 I CB 0.528 38.235 38.000 -0.489 0.000 1.104 108 I HN 0.434 nan 8.210 nan 0.000 0.439 109 D N 1.192 121.430 120.400 -0.271 0.000 2.472 109 D HA 0.063 4.704 4.640 0.002 0.000 0.234 109 D C 0.778 177.083 176.300 0.008 0.000 1.088 109 D CA -0.163 53.795 54.000 -0.069 0.000 0.882 109 D CB 1.364 42.150 40.800 -0.022 0.000 1.037 109 D HN 0.062 nan 8.370 nan 0.000 0.520 110 K N 2.729 123.157 120.400 0.047 0.000 2.280 110 K HA -0.115 4.206 4.320 0.002 0.000 0.202 110 K C 1.551 178.175 176.600 0.039 0.000 1.047 110 K CA 0.811 57.119 56.287 0.034 0.000 0.942 110 K CB 0.355 32.880 32.500 0.043 0.000 0.739 110 K HN 0.121 nan 8.250 nan 0.000 0.457 111 K N 0.375 120.810 120.400 0.058 0.000 2.063 111 K HA -0.130 4.191 4.320 0.002 0.000 0.208 111 K C 2.035 178.653 176.600 0.030 0.000 1.048 111 K CA 1.232 57.546 56.287 0.046 0.000 0.928 111 K CB -0.520 32.012 32.500 0.053 0.000 0.713 111 K HN 0.054 nan 8.250 nan 0.000 0.442 112 V N 1.991 121.920 119.914 0.024 0.000 2.332 112 V HA -0.248 3.874 4.120 0.002 0.000 0.248 112 V C 2.394 178.496 176.094 0.014 0.000 1.055 112 V CA 1.628 63.935 62.300 0.011 0.000 1.038 112 V CB -0.446 31.377 31.823 0.001 0.000 0.651 112 V HN 0.216 nan 8.190 nan 0.000 0.450 113 I N -0.169 120.408 120.570 0.012 0.000 2.179 113 I HA -0.238 3.933 4.170 0.002 0.000 0.242 113 I C 2.569 178.704 176.117 0.030 0.000 1.088 113 I CA 1.699 63.005 61.300 0.011 0.000 1.357 113 I CB -0.477 37.524 38.000 0.001 0.000 1.051 113 I HN 0.397 nan 8.210 nan 0.000 0.409 114 E N 1.071 121.295 120.200 0.039 0.000 2.051 114 E HA -0.208 4.143 4.350 0.002 0.000 0.192 114 E C 2.299 178.961 176.600 0.103 0.000 0.991 114 E CA 1.339 57.774 56.400 0.059 0.000 0.799 114 E CB -0.141 29.593 29.700 0.057 0.000 0.748 114 E HN 0.471 nan 8.360 nan 0.000 0.449 115 I N 1.058 121.686 120.570 0.096 0.000 2.286 115 I HA -0.258 3.914 4.170 0.002 0.000 0.248 115 I C 2.333 178.562 176.117 0.187 0.000 1.115 115 I CA 0.796 62.180 61.300 0.140 0.000 1.392 115 I CB -0.117 37.873 38.000 -0.018 0.000 1.065 115 I HN 0.016 nan 8.210 nan 0.000 0.418 116 S N 0.629 116.386 115.700 0.094 0.000 2.357 116 S HA -0.079 4.392 4.470 0.002 0.000 0.221 116 S C 2.246 176.890 174.600 0.073 0.000 1.031 116 S CA 1.196 59.441 58.200 0.075 0.000 0.982 116 S CB -0.271 62.949 63.200 0.033 0.000 0.853 116 S HN 0.530 nan 8.310 nan 0.000 0.458 117 A N 1.283 124.136 122.820 0.056 0.000 2.019 117 A HA -0.074 4.247 4.320 0.002 0.000 0.219 117 A C 2.006 179.598 177.584 0.014 0.000 1.164 117 A CA 1.566 53.620 52.037 0.029 0.000 0.644 117 A CB -0.316 18.696 19.000 0.020 0.000 0.805 117 A HN 0.445 nan 8.150 nan 0.000 0.449 118 K N -2.427 117.998 120.400 0.041 0.000 2.166 118 K HA 0.012 4.333 4.320 0.002 0.000 0.201 118 K C 1.277 177.736 176.600 -0.236 0.000 1.052 118 K CA 0.980 57.209 56.287 -0.098 0.000 0.969 118 K CB -0.006 32.432 32.500 -0.103 0.000 0.761 118 K HN 0.520 nan 8.250 nan 0.000 0.459 119 Y N -0.498 119.793 120.300 -0.016 0.000 2.581 119 Y HA 0.132 4.683 4.550 0.002 0.000 0.271 119 Y C 1.819 177.708 175.900 -0.020 0.000 1.100 119 Y CA -0.278 57.810 58.100 -0.020 0.000 1.281 119 Y CB 0.318 38.762 38.460 -0.028 0.000 1.237 119 Y HN -0.067 nan 8.280 nan 0.000 0.514 120 I N -0.513 120.142 120.570 0.140 0.000 2.270 120 I HA 0.100 4.271 4.170 0.002 0.000 0.239 120 I C 1.855 177.995 176.117 0.037 0.000 1.080 120 I CA 1.617 62.958 61.300 0.069 0.000 1.383 120 I CB -1.454 36.575 38.000 0.048 0.000 1.097 120 I HN 0.311 nan 8.210 nan 0.000 0.420 121 G N 2.018 110.835 108.800 0.027 0.000 2.246 121 G HA2 -0.254 3.707 3.960 0.002 0.000 0.273 121 G HA3 -0.254 3.707 3.960 0.002 0.000 0.273 121 G C 0.900 175.804 174.900 0.007 0.000 1.055 121 G CA 0.685 45.791 45.100 0.009 0.000 0.851 121 G HN 0.616 nan 8.290 nan 0.000 0.500 122 I N -2.535 118.038 120.570 0.006 0.000 3.728 122 I HA 0.164 4.336 4.170 0.002 0.000 0.307 122 I C 1.797 177.904 176.117 -0.016 0.000 1.276 122 I CA 0.855 62.156 61.300 0.002 0.000 1.285 122 I CB -0.047 37.959 38.000 0.010 0.000 1.038 122 I HN 0.186 nan 8.210 nan 0.000 0.445 123 D N 1.785 122.173 120.400 -0.021 0.000 2.347 123 D HA -0.036 4.605 4.640 0.002 0.000 0.213 123 D C 1.596 177.891 176.300 -0.008 0.000 0.985 123 D CA 0.780 54.762 54.000 -0.031 0.000 0.879 123 D CB -0.005 40.776 40.800 -0.033 0.000 0.919 123 D HN 0.483 nan 8.370 nan 0.000 0.526 124 G N 0.626 109.427 108.800 0.001 0.000 2.221 124 G HA2 -0.162 3.799 3.960 0.002 0.000 0.265 124 G HA3 -0.162 3.799 3.960 0.002 0.000 0.265 124 G C 1.123 176.034 174.900 0.018 0.000 1.041 124 G CA 0.535 45.641 45.100 0.010 0.000 0.807 124 G HN 1.191 nan 8.290 nan 0.000 0.502 125 G N -1.269 107.540 108.800 0.016 0.000 2.199 125 G HA2 -0.330 3.631 3.960 0.002 0.000 0.254 125 G HA3 -0.330 3.631 3.960 0.002 0.000 0.254 125 G C 1.373 176.302 174.900 0.048 0.000 0.982 125 G CA 0.737 45.851 45.100 0.024 0.000 0.632 125 G HN 1.154 nan 8.290 nan 0.000 0.529 126 I N 0.608 121.210 120.570 0.055 0.000 2.208 126 I HA -0.173 3.998 4.170 0.002 0.000 0.245 126 I C 2.869 179.010 176.117 0.041 0.000 1.097 126 I CA 1.609 62.957 61.300 0.081 0.000 1.363 126 I CB -0.346 37.655 38.000 0.003 0.000 1.051 126 I HN 0.293 nan 8.210 nan 0.000 0.413 127 L N 0.073 121.301 121.223 0.007 0.000 2.042 127 L HA -0.216 4.125 4.340 0.002 0.000 0.210 127 L C 2.687 179.568 176.870 0.017 0.000 1.076 127 L CA 1.240 56.079 54.840 -0.001 0.000 0.749 127 L CB -0.645 41.411 42.059 -0.005 0.000 0.893 127 L HN 0.257 nan 8.230 nan 0.000 0.432 128 E N 0.507 120.722 120.200 0.025 0.000 2.072 128 E HA -0.186 4.165 4.350 0.002 0.000 0.191 128 E C 2.167 178.790 176.600 0.038 0.000 0.985 128 E CA 1.110 57.524 56.400 0.025 0.000 0.801 128 E CB -0.081 29.629 29.700 0.017 0.000 0.750 128 E HN 0.456 nan 8.360 nan 0.000 0.452 129 K N 0.067 120.504 120.400 0.062 0.000 2.063 129 K HA -0.052 4.269 4.320 0.002 0.000 0.208 129 K C 2.246 178.901 176.600 0.092 0.000 1.048 129 K CA 1.270 57.607 56.287 0.083 0.000 0.928 129 K CB -0.127 32.456 32.500 0.138 0.000 0.713 129 K HN 0.133 nan 8.250 nan 0.000 0.442 130 M N 0.479 120.129 119.600 0.082 0.000 2.254 130 M HA -0.082 4.400 4.480 0.002 0.000 0.265 130 M C 2.056 178.375 176.300 0.031 0.000 1.066 130 M CA 1.156 56.487 55.300 0.052 0.000 1.123 130 M CB -0.201 32.398 32.600 -0.002 0.000 1.388 130 M HN 0.132 nan 8.290 nan 0.000 0.425 131 L N 0.027 121.265 121.223 0.025 0.000 2.191 131 L HA -0.152 4.189 4.340 0.002 0.000 0.212 131 L C 1.982 178.867 176.870 0.024 0.000 1.103 131 L CA 1.154 56.006 54.840 0.020 0.000 0.769 131 L CB -0.380 41.690 42.059 0.019 0.000 0.908 131 L HN 0.361 nan 8.230 nan 0.000 0.438 132 S N -3.198 112.519 115.700 0.029 0.000 2.601 132 S HA 0.102 4.573 4.470 0.002 0.000 0.244 132 S C 0.271 174.890 174.600 0.031 0.000 1.001 132 S CA -0.512 57.704 58.200 0.027 0.000 0.984 132 S CB 0.116 63.329 63.200 0.022 0.000 0.842 132 S HN 0.284 nan 8.310 nan 0.000 0.474 133 D N 1.792 122.215 120.400 0.039 0.000 2.737 133 D HA -0.131 4.510 4.640 0.002 0.000 0.233 133 D C 0.169 176.497 176.300 0.048 0.000 1.155 133 D CA 0.918 54.944 54.000 0.045 0.000 0.667 133 D CB -1.002 39.821 40.800 0.037 0.000 1.060 133 D HN 0.619 nan 8.370 nan 0.000 0.427 134 K N -0.448 119.985 120.400 0.055 0.000 2.478 134 K HA 0.037 4.359 4.320 0.002 0.000 0.205 134 K C 0.439 177.060 176.600 0.036 0.000 1.033 134 K CA -0.478 55.831 56.287 0.037 0.000 1.091 134 K CB 1.070 33.580 32.500 0.017 0.000 0.844 134 K HN 0.273 nan 8.250 nan 0.000 0.507 135 H N 1.372 120.447 119.070 0.008 0.000 2.525 135 H HA 0.076 4.634 4.556 0.002 0.000 0.339 135 H C 0.516 175.851 175.328 0.011 0.000 1.109 135 H CA 0.599 56.651 56.048 0.007 0.000 1.352 135 H CB 1.570 31.336 29.762 0.005 0.000 1.461 135 H HN 0.129 nan 8.280 nan 0.000 0.533 136 E N 2.846 122.917 120.200 -0.215 0.000 2.150 136 E HA -0.114 4.237 4.350 0.002 0.000 0.193 136 E C 0.913 177.596 176.600 0.138 0.000 0.985 136 E CA 1.226 57.605 56.400 -0.035 0.000 0.814 136 E CB 0.410 30.035 29.700 -0.124 0.000 0.752 136 E HN 0.583 nan 8.360 nan 0.000 0.466 137 K N -1.330 119.297 120.400 0.378 0.000 2.424 137 K HA 0.186 4.507 4.320 0.002 0.000 0.198 137 K C 0.576 177.274 176.600 0.163 0.000 1.190 137 K CA 0.326 56.757 56.287 0.239 0.000 0.935 137 K CB 1.286 33.910 32.500 0.207 0.000 1.087 137 K HN -0.020 nan 8.250 nan 0.000 0.524 138 G N 1.771 110.652 108.800 0.135 0.000 2.420 138 G HA2 0.285 4.246 3.960 0.002 0.000 0.284 138 G HA3 0.285 4.246 3.960 0.002 0.000 0.284 138 G C -1.134 173.765 174.900 -0.002 0.000 1.177 138 G CA -0.143 44.881 45.100 -0.126 0.000 0.841 138 G HN -0.047 nan 8.290 nan 0.000 0.527 139 K N 1.699 122.089 120.400 -0.016 0.000 2.541 139 K HA 0.428 4.749 4.320 0.002 0.000 0.250 139 K C -1.408 175.177 176.600 -0.025 0.000 0.950 139 K CA -0.824 55.472 56.287 0.014 0.000 0.805 139 K CB 1.767 34.297 32.500 0.050 0.000 1.166 139 K HN 0.354 nan 8.250 nan 0.000 0.430 140 L N 5.818 127.028 121.223 -0.021 0.000 2.312 140 L HA 0.565 4.906 4.340 0.002 0.000 0.281 140 L C -1.234 175.615 176.870 -0.036 0.000 1.070 140 L CA -0.074 54.739 54.840 -0.044 0.000 0.805 140 L CB 0.945 42.985 42.059 -0.031 0.000 1.174 140 L HN 0.639 nan 8.230 nan 0.000 0.434 141 I N 5.924 126.449 120.570 -0.075 0.000 2.512 141 I HA 0.313 4.484 4.170 0.002 0.000 0.287 141 I C -0.964 175.113 176.117 -0.067 0.000 1.069 141 I CA -0.632 60.634 61.300 -0.057 0.000 1.056 141 I CB 1.971 39.917 38.000 -0.091 0.000 1.229 141 I HN 0.389 nan 8.210 nan 0.000 0.429 142 I N 5.362 125.920 120.570 -0.020 0.000 2.301 142 I HA 0.664 4.835 4.170 0.002 0.000 0.292 142 I C 0.665 176.782 176.117 -0.000 0.000 1.046 142 I CA 0.133 61.422 61.300 -0.018 0.000 1.282 142 I CB 0.103 38.110 38.000 0.011 0.000 1.409 142 I HN 0.803 nan 8.210 nan 0.000 0.484 143 G N 5.445 114.226 108.800 -0.031 0.000 2.322 143 G HA2 0.077 4.038 3.960 0.002 0.000 0.295 143 G HA3 0.077 4.038 3.960 0.002 0.000 0.295 143 G C -1.722 173.156 174.900 -0.037 0.000 1.369 143 G CA -0.709 44.391 45.100 0.000 0.000 0.821 143 G HN 0.381 nan 8.290 nan 0.000 0.536 144 D N 0.001 120.403 120.400 0.003 0.000 2.348 144 D HA 0.398 5.039 4.640 0.002 0.000 0.253 144 D C 1.632 177.961 176.300 0.048 0.000 1.161 144 D CA 0.681 54.674 54.000 -0.013 0.000 0.876 144 D CB 1.379 42.188 40.800 0.015 0.000 1.160 144 D HN 0.554 nan 8.370 nan 0.000 0.459 145 G N 2.737 111.536 108.800 -0.002 0.000 2.443 145 G HA2 -0.163 3.798 3.960 0.002 0.000 0.219 145 G HA3 -0.163 3.798 3.960 0.002 0.000 0.219 145 G C 1.617 176.645 174.900 0.212 0.000 1.131 145 G CA 0.531 45.676 45.100 0.075 0.000 0.775 145 G HN 0.481 nan 8.290 nan 0.000 0.547 146 V N 0.866 120.833 119.914 0.087 0.000 2.261 146 V HA -0.132 3.989 4.120 0.002 0.000 0.246 146 V C 2.666 178.895 176.094 0.224 0.000 1.047 146 V CA 2.219 64.621 62.300 0.169 0.000 1.015 146 V CB -0.374 31.460 31.823 0.017 0.000 0.642 146 V HN 0.344 nan 8.190 nan 0.000 0.446 147 K N 0.172 120.667 120.400 0.158 0.000 2.097 147 K HA -0.164 4.157 4.320 0.002 0.000 0.206 147 K C 1.913 178.610 176.600 0.162 0.000 1.049 147 K CA 1.583 57.952 56.287 0.135 0.000 0.933 147 K CB -0.676 31.889 32.500 0.109 0.000 0.717 147 K HN 0.369 nan 8.250 nan 0.000 0.442 148 F N 0.338 120.336 119.950 0.080 0.000 2.095 148 F HA -0.169 4.360 4.527 0.002 0.000 0.298 148 F C 1.874 177.742 175.800 0.113 0.000 1.104 148 F CA 1.440 59.491 58.000 0.085 0.000 1.232 148 F CB -0.398 38.642 39.000 0.066 0.000 0.987 148 F HN 0.068 nan 8.300 nan 0.000 0.475 149 I N 0.919 121.666 120.570 0.295 0.000 2.454 149 I HA -0.241 3.930 4.170 0.002 0.000 0.254 149 I C 2.105 178.243 176.117 0.034 0.000 1.156 149 I CA 1.482 62.889 61.300 0.178 0.000 1.433 149 I CB -0.649 37.507 38.000 0.259 0.000 1.082 149 I HN 0.249 nan 8.210 nan 0.000 0.432 150 E N -0.080 120.148 120.200 0.048 0.000 2.268 150 E HA -0.179 4.173 4.350 0.002 0.000 0.195 150 E C 1.286 177.860 176.600 -0.043 0.000 0.995 150 E CA 1.056 57.462 56.400 0.011 0.000 0.836 150 E CB 0.036 29.759 29.700 0.038 0.000 0.763 150 E HN 0.624 nan 8.360 nan 0.000 0.491 151 E N -0.274 119.861 120.200 -0.109 0.000 2.562 151 E HA 0.154 4.505 4.350 0.002 0.000 0.214 151 E C -0.113 176.358 176.600 -0.216 0.000 0.979 151 E CA -0.139 56.176 56.400 -0.140 0.000 1.002 151 E CB 0.609 30.236 29.700 -0.121 0.000 1.048 151 E HN 0.071 nan 8.360 nan 0.000 0.488 152 N N 0.549 119.083 118.700 -0.276 0.000 2.240 152 N HA 0.412 5.154 4.740 0.002 0.000 0.302 152 N C -0.961 174.552 175.510 0.006 0.000 1.106 152 N CA -0.222 52.693 53.050 -0.225 0.000 0.778 152 N CB 2.313 40.476 38.487 -0.540 0.000 1.431 152 N HN -0.152 nan 8.380 nan 0.000 0.479 153 S N -1.279 114.383 115.700 -0.064 0.000 2.671 153 S HA 0.777 5.248 4.470 0.002 0.000 0.277 153 S C 0.025 174.358 174.600 -0.445 0.000 1.165 153 S CA -0.168 57.974 58.200 -0.097 0.000 0.822 153 S CB 2.029 65.175 63.200 -0.091 0.000 1.150 153 S HN 0.850 nan 8.310 nan 0.000 0.479 154 G N 0.746 109.320 108.800 -0.377 0.000 2.356 154 G HA2 -0.130 3.831 3.960 0.002 0.000 0.233 154 G HA3 -0.130 3.831 3.960 0.002 0.000 0.233 154 G C -0.814 173.695 174.900 -0.651 0.000 1.105 154 G CA -0.583 44.243 45.100 -0.455 0.000 0.861 154 G HN 0.344 nan 8.290 nan 0.000 0.493 155 F N 0.318 120.278 119.950 0.018 0.000 2.493 155 F HA 0.471 5.000 4.527 0.002 0.000 0.329 155 F C 1.022 176.824 175.800 0.003 0.000 1.126 155 F CA -1.288 56.725 58.000 0.021 0.000 0.937 155 F CB 1.530 40.565 39.000 0.059 0.000 1.146 155 F HN 0.004 nan 8.300 nan 0.000 0.442 156 D N 1.383 121.844 120.400 0.102 0.000 2.149 156 D HA 0.003 4.644 4.640 0.002 0.000 0.201 156 D C 0.164 176.416 176.300 -0.080 0.000 0.972 156 D CA 1.507 55.459 54.000 -0.080 0.000 0.835 156 D CB 0.508 41.059 40.800 -0.414 0.000 0.966 156 D HN 0.098 nan 8.370 nan 0.000 0.476 157 V N 1.374 121.280 119.914 -0.014 0.000 2.686 157 V HA 0.366 4.487 4.120 0.002 0.000 0.306 157 V C -0.351 175.756 176.094 0.021 0.000 1.065 157 V CA -0.681 61.616 62.300 -0.004 0.000 0.894 157 V CB 2.842 34.607 31.823 -0.097 0.000 1.004 157 V HN -0.092 nan 8.190 nan 0.000 0.424 158 I N 5.441 126.021 120.570 0.018 0.000 2.418 158 I HA 0.531 4.702 4.170 0.002 0.000 0.287 158 I C -0.892 175.106 176.117 -0.199 0.000 1.008 158 I CA -0.371 60.899 61.300 -0.050 0.000 1.104 158 I CB 1.854 39.936 38.000 0.137 0.000 1.264 158 I HN 0.436 nan 8.210 nan 0.000 0.438 159 I N 6.914 127.370 120.570 -0.190 0.000 2.389 159 I HA 0.322 4.493 4.170 0.002 0.000 0.288 159 I C -0.504 175.519 176.117 -0.157 0.000 0.999 159 I CA -0.826 60.354 61.300 -0.200 0.000 1.129 159 I CB 2.001 39.924 38.000 -0.128 0.000 1.288 159 I HN 0.171 nan 8.210 nan 0.000 0.444 160 V N 4.938 124.742 119.914 -0.184 0.000 2.318 160 V HA 0.200 4.321 4.120 0.002 0.000 0.271 160 V C -0.284 175.840 176.094 0.049 0.000 1.030 160 V CA -0.253 62.010 62.300 -0.061 0.000 0.844 160 V CB 1.223 33.013 31.823 -0.055 0.000 1.015 160 V HN 0.648 nan 8.190 nan 0.000 0.460 161 D N 3.637 124.088 120.400 0.085 0.000 2.683 161 D HA 0.290 4.931 4.640 0.002 0.000 0.309 161 D C 0.548 176.946 176.300 0.163 0.000 1.238 161 D CA -0.016 54.104 54.000 0.201 0.000 0.936 161 D CB 0.677 41.606 40.800 0.215 0.000 1.001 161 D HN 0.599 nan 8.370 nan 0.000 0.505 162 S N -0.005 115.794 115.700 0.164 0.000 2.677 162 S HA 0.697 5.168 4.470 0.002 0.000 0.290 162 S C 0.644 175.326 174.600 0.137 0.000 1.124 162 S CA -0.485 57.787 58.200 0.120 0.000 1.017 162 S CB 0.759 64.025 63.200 0.110 0.000 1.215 162 S HN 0.258 nan 8.310 nan 0.000 0.524 163 T N -0.974 113.637 114.554 0.094 0.000 2.852 163 T HA 0.423 4.774 4.350 0.002 0.000 0.281 163 T C -0.481 174.274 174.700 0.092 0.000 0.993 163 T CA -0.751 61.385 62.100 0.059 0.000 0.933 163 T CB -0.275 68.604 68.868 0.018 0.000 1.187 163 T HN 0.567 nan 8.240 nan 0.000 0.559 164 D N 2.376 122.799 120.400 0.039 0.000 2.400 164 D HA 0.155 4.796 4.640 0.002 0.000 0.238 164 D C -1.807 174.415 176.300 -0.131 0.000 1.157 164 D CA -1.368 52.608 54.000 -0.041 0.000 0.889 164 D CB 0.293 41.049 40.800 -0.073 0.000 1.199 164 D HN 0.401 nan 8.370 nan 0.000 0.436 165 P HA -0.029 nan 4.420 nan 0.000 0.231 165 P C 0.699 177.888 177.300 -0.187 0.000 1.756 165 P CA 0.128 63.054 63.100 -0.290 0.000 0.990 165 P CB -0.045 31.268 31.700 -0.645 0.000 1.973 166 V N -0.178 119.666 119.914 -0.117 0.000 2.840 166 V HA 0.381 4.503 4.120 0.002 0.000 0.234 166 V C 1.535 177.602 176.094 -0.044 0.000 1.159 166 V CA 1.203 63.448 62.300 -0.092 0.000 1.194 166 V CB -0.864 30.904 31.823 -0.091 0.000 0.971 166 V HN 0.248 nan 8.190 nan 0.000 0.494 167 G N 1.225 110.012 108.800 -0.021 0.000 3.226 167 G HA2 0.289 4.250 3.960 0.002 0.000 0.190 167 G HA3 0.289 4.250 3.960 0.002 0.000 0.190 167 G C -0.554 174.354 174.900 0.013 0.000 1.988 167 G CA 0.748 45.851 45.100 0.006 0.000 0.859 167 G HN 0.455 nan 8.290 nan 0.000 0.631 168 P HA 0.072 nan 4.420 nan 0.000 0.223 168 P C 1.252 178.532 177.300 -0.034 0.000 1.151 168 P CA 1.573 64.674 63.100 0.002 0.000 0.787 168 P CB 0.176 31.864 31.700 -0.020 0.000 0.788 169 A N 0.006 122.816 122.820 -0.016 0.000 2.238 169 A HA -0.004 4.317 4.320 0.002 0.000 0.210 169 A C 2.244 179.866 177.584 0.063 0.000 1.179 169 A CA 0.307 52.350 52.037 0.009 0.000 0.827 169 A CB -0.895 18.145 19.000 0.068 0.000 0.856 169 A HN 0.180 nan 8.150 nan 0.000 0.488 170 E N -0.134 120.078 120.200 0.021 0.000 2.086 170 E HA -0.253 4.098 4.350 0.002 0.000 0.200 170 E C 1.411 178.046 176.600 0.058 0.000 1.012 170 E CA 1.725 58.141 56.400 0.026 0.000 0.812 170 E CB -0.170 29.523 29.700 -0.010 0.000 0.743 170 E HN 0.424 nan 8.360 nan 0.000 0.453 171 M N 0.382 119.969 119.600 -0.022 0.000 2.630 171 M HA -0.014 4.467 4.480 0.002 0.000 0.254 171 M C 1.883 178.031 176.300 -0.254 0.000 1.092 171 M CA 0.751 56.007 55.300 -0.073 0.000 1.087 171 M CB -0.458 32.101 32.600 -0.069 0.000 1.453 171 M HN 0.233 nan 8.290 nan 0.000 0.509 172 L N -1.744 119.277 121.223 -0.336 0.000 2.551 172 L HA -0.085 4.256 4.340 0.002 0.000 0.228 172 L C 0.591 177.015 176.870 -0.742 0.000 1.153 172 L CA 0.499 54.806 54.840 -0.888 0.000 0.851 172 L CB -0.282 41.435 42.059 -0.571 0.000 0.959 172 L HN 0.140 nan 8.230 nan 0.000 0.451 173 F N -1.354 118.435 119.950 -0.267 0.000 2.764 173 F HA 0.143 4.671 4.527 0.002 0.000 0.310 173 F C 1.233 176.952 175.800 -0.135 0.000 1.124 173 F CA -0.662 57.257 58.000 -0.135 0.000 1.252 173 F CB 0.201 39.240 39.000 0.066 0.000 1.010 173 F HN -0.100 nan 8.300 nan 0.000 0.518 174 S N -1.328 114.316 115.700 -0.094 0.000 2.646 174 S HA 0.262 4.733 4.470 0.002 0.000 0.276 174 S C 1.202 175.811 174.600 0.015 0.000 1.222 174 S CA -0.509 57.703 58.200 0.019 0.000 1.014 174 S CB 1.933 65.152 63.200 0.033 0.000 0.991 174 S HN 0.189 nan 8.310 nan 0.000 0.533 175 E N 0.993 121.280 120.200 0.144 0.000 2.058 175 E HA -0.199 4.152 4.350 0.002 0.000 0.194 175 E C 1.766 178.428 176.600 0.103 0.000 0.997 175 E CA 1.902 58.416 56.400 0.189 0.000 0.801 175 E CB -0.394 29.376 29.700 0.116 0.000 0.746 175 E HN 0.828 nan 8.360 nan 0.000 0.450 176 E N -0.591 119.647 120.200 0.063 0.000 2.058 176 E HA -0.185 4.166 4.350 0.002 0.000 0.194 176 E C 1.821 178.440 176.600 0.033 0.000 0.997 176 E CA 1.416 57.840 56.400 0.041 0.000 0.801 176 E CB -0.657 29.072 29.700 0.048 0.000 0.746 176 E HN 0.403 nan 8.360 nan 0.000 0.450 177 F N -0.270 119.612 119.950 -0.113 0.000 2.134 177 F HA -0.218 4.310 4.527 0.002 0.000 0.299 177 F C 1.643 177.361 175.800 -0.136 0.000 1.097 177 F CA 1.479 59.387 58.000 -0.154 0.000 1.264 177 F CB -0.538 38.305 39.000 -0.262 0.000 1.001 177 F HN 0.085 nan 8.300 nan 0.000 0.479 178 Y N 0.929 121.133 120.300 -0.159 0.000 2.181 178 Y HA -0.177 4.374 4.550 0.002 0.000 0.288 178 Y C 2.410 178.066 175.900 -0.406 0.000 1.146 178 Y CA 1.612 59.526 58.100 -0.310 0.000 1.164 178 Y CB -1.052 37.365 38.460 -0.072 0.000 0.982 178 Y HN 0.058 nan 8.280 nan 0.000 0.515 179 K N -0.161 120.166 120.400 -0.122 0.000 2.063 179 K HA -0.176 4.146 4.320 0.002 0.000 0.208 179 K C 1.768 178.280 176.600 -0.147 0.000 1.048 179 K CA 1.509 57.702 56.287 -0.157 0.000 0.928 179 K CB -0.186 32.260 32.500 -0.090 0.000 0.713 179 K HN 0.256 nan 8.250 nan 0.000 0.442 180 N N 0.749 119.342 118.700 -0.178 0.000 2.188 180 N HA -0.103 4.638 4.740 0.002 0.000 0.184 180 N C 1.703 177.090 175.510 -0.204 0.000 1.018 180 N CA 1.287 54.241 53.050 -0.161 0.000 0.858 180 N CB -0.300 38.110 38.487 -0.129 0.000 0.989 180 N HN 0.184 nan 8.380 nan 0.000 0.426 181 A N 0.289 122.879 122.820 -0.383 0.000 1.902 181 A HA -0.182 4.139 4.320 0.002 0.000 0.217 181 A C 2.156 179.691 177.584 -0.083 0.000 1.181 181 A CA 1.065 52.941 52.037 -0.268 0.000 0.623 181 A CB -0.945 17.775 19.000 -0.466 0.000 0.818 181 A HN 0.398 nan 8.150 nan 0.000 0.443 182 Y N 0.396 120.475 120.300 -0.368 0.000 2.145 182 Y HA -0.194 4.357 4.550 0.002 0.000 0.286 182 Y C 2.544 178.339 175.900 -0.174 0.000 1.145 182 Y CA 2.140 59.995 58.100 -0.407 0.000 1.148 182 Y CB -0.256 37.719 38.460 -0.808 0.000 0.981 182 Y HN 0.262 nan 8.280 nan 0.000 0.507 183 R N 0.971 121.389 120.500 -0.137 0.000 2.105 183 R HA -0.166 4.175 4.340 0.002 0.000 0.239 183 R C 2.077 178.300 176.300 -0.128 0.000 1.135 183 R CA 1.494 57.510 56.100 -0.141 0.000 0.967 183 R CB -0.811 29.455 30.300 -0.057 0.000 0.861 183 R HN 0.476 nan 8.270 nan 0.000 0.442 184 A N 1.248 124.037 122.820 -0.050 0.000 2.067 184 A HA 0.064 4.385 4.320 0.002 0.000 0.219 184 A C 1.295 178.940 177.584 0.103 0.000 1.158 184 A CA 0.257 52.336 52.037 0.069 0.000 0.661 184 A CB -0.226 18.896 19.000 0.204 0.000 0.801 184 A HN 0.253 nan 8.150 nan 0.000 0.452 185 L N 1.166 122.404 121.223 0.025 0.000 2.456 185 L HA 0.084 4.426 4.340 0.002 0.000 0.272 185 L C 0.236 177.090 176.870 -0.027 0.000 1.189 185 L CA -0.648 54.225 54.840 0.055 0.000 0.846 185 L CB 0.137 42.223 42.059 0.045 0.000 1.111 185 L HN 0.282 nan 8.230 nan 0.000 0.475 186 N N 1.030 119.751 118.700 0.035 0.000 2.347 186 N HA 0.099 4.840 4.740 0.002 0.000 0.253 186 N C -0.704 174.819 175.510 0.021 0.000 1.274 186 N CA -0.245 52.811 53.050 0.011 0.000 0.941 186 N CB 0.619 39.134 38.487 0.047 0.000 1.200 186 N HN 0.476 nan 8.380 nan 0.000 0.514 187 D N 0.781 121.189 120.400 0.013 0.000 2.440 187 D HA 0.321 4.962 4.640 0.002 0.000 0.239 187 D C -2.246 174.073 176.300 0.032 0.000 1.084 187 D CA -1.259 52.751 54.000 0.016 0.000 0.843 187 D CB 1.001 41.795 40.800 -0.010 0.000 1.097 187 D HN 0.300 nan 8.370 nan 0.000 0.531 188 P HA 0.555 nan 4.420 nan 0.000 0.276 188 P C -0.306 177.092 177.300 0.163 0.000 1.244 188 P CA -0.466 62.656 63.100 0.036 0.000 0.801 188 P CB 1.695 33.349 31.700 -0.077 0.000 1.006 189 G N 0.246 109.158 108.800 0.187 0.000 2.718 189 G HA2 0.585 4.547 3.960 0.002 0.000 0.295 189 G HA3 0.585 4.547 3.960 0.002 0.000 0.295 189 G C -2.030 173.041 174.900 0.285 0.000 1.421 189 G CA -0.624 44.648 45.100 0.288 0.000 0.902 189 G HN 0.644 nan 8.290 nan 0.000 0.501 190 I N 0.486 121.229 120.570 0.288 0.000 2.619 190 I HA 0.680 4.851 4.170 0.002 0.000 0.292 190 I C -1.828 174.402 176.117 0.189 0.000 1.100 190 I CA -1.277 60.153 61.300 0.216 0.000 1.043 190 I CB 2.155 40.257 38.000 0.170 0.000 1.239 190 I HN 0.597 nan 8.210 nan 0.000 0.420 191 Y N 7.319 127.624 120.300 0.008 0.000 2.377 191 Y HA 0.743 5.294 4.550 0.002 0.000 0.339 191 Y C -1.604 174.237 175.900 -0.098 0.000 1.011 191 Y CA -0.535 57.554 58.100 -0.019 0.000 1.093 191 Y CB 1.716 40.172 38.460 -0.007 0.000 1.201 191 Y HN 0.370 nan 8.280 nan 0.000 0.455 192 V N 5.662 125.227 119.914 -0.581 0.000 2.888 192 V HA 0.705 4.826 4.120 0.002 0.000 0.309 192 V C -1.394 174.450 176.094 -0.417 0.000 1.114 192 V CA -0.058 62.041 62.300 -0.334 0.000 0.940 192 V CB 2.249 34.003 31.823 -0.115 0.000 1.021 192 V HN 0.958 nan 8.190 nan 0.000 0.426 193 T N 4.144 118.642 114.554 -0.093 0.000 2.916 193 T HA 0.594 4.945 4.350 0.002 0.000 0.305 193 T C -1.031 173.819 174.700 0.250 0.000 1.119 193 T CA -0.502 61.629 62.100 0.051 0.000 1.008 193 T CB 1.812 70.731 68.868 0.084 0.000 1.129 193 T HN 1.090 nan 8.240 nan 0.000 0.480 194 Q N 2.367 122.356 119.800 0.315 0.000 2.373 194 Q HA 0.672 5.014 4.340 0.002 0.000 0.255 194 Q C 0.041 176.223 176.000 0.304 0.000 0.980 194 Q CA -0.151 55.779 55.803 0.211 0.000 0.882 194 Q CB 0.946 29.986 28.738 0.502 0.000 1.249 194 Q HN 0.644 nan 8.270 nan 0.000 0.438 195 A N 1.739 124.593 122.820 0.057 0.000 2.594 195 A HA 0.680 5.002 4.320 0.002 0.000 0.292 195 A C 0.567 178.068 177.584 -0.138 0.000 1.026 195 A CA 0.043 52.188 52.037 0.180 0.000 0.983 195 A CB -0.553 18.656 19.000 0.350 0.000 1.233 195 A HN 1.539 nan 8.150 nan 0.000 0.519 196 G N -0.352 108.138 108.800 -0.516 0.000 2.746 196 G HA2 0.144 4.105 3.960 0.002 0.000 0.685 196 G HA3 0.144 4.105 3.960 0.002 0.000 0.685 196 G C 0.079 173.782 174.900 -1.995 0.000 1.350 196 G CA -0.188 44.302 45.100 -1.017 0.000 0.837 196 G HN 1.503 nan 8.290 nan 0.000 0.564 197 S N -0.625 113.897 115.700 -1.964 0.000 2.515 197 S HA 0.269 4.741 4.470 0.002 0.000 0.285 197 S C 1.886 176.071 174.600 -0.692 0.000 1.265 197 S CA 0.339 57.799 58.200 -1.233 0.000 1.079 197 S CB 0.986 63.603 63.200 -0.973 0.000 0.877 197 S HN 1.606 nan 8.310 nan 0.000 0.493 198 V N 6.237 125.770 119.914 -0.635 0.000 2.282 198 V HA -0.179 3.942 4.120 0.002 0.000 0.249 198 V C 1.633 177.485 176.094 -0.405 0.000 1.057 198 V CA 2.020 63.943 62.300 -0.628 0.000 1.032 198 V CB -0.969 30.410 31.823 -0.740 0.000 0.645 198 V HN 0.970 nan 8.190 nan 0.000 0.447 199 Y N -1.032 119.113 120.300 -0.259 0.000 2.365 199 Y HA 0.151 4.702 4.550 0.002 0.000 0.293 199 Y C 2.003 177.831 175.900 -0.120 0.000 1.119 199 Y CA 0.676 58.684 58.100 -0.154 0.000 1.203 199 Y CB -0.078 38.275 38.460 -0.179 0.000 1.026 199 Y HN 0.145 nan 8.280 nan 0.000 0.549 200 L N -2.714 118.485 121.223 -0.040 0.000 2.575 200 L HA 0.117 4.458 4.340 0.002 0.000 0.228 200 L C 0.323 177.358 176.870 0.275 0.000 1.075 200 L CA 0.203 55.061 54.840 0.030 0.000 0.867 200 L CB 0.146 42.140 42.059 -0.108 0.000 1.097 200 L HN -0.022 nan 8.230 nan 0.000 0.485 201 F N 0.236 120.141 119.950 -0.076 0.000 2.850 201 F HA 0.210 4.738 4.527 0.002 0.000 0.306 201 F C 1.880 177.632 175.800 -0.080 0.000 1.162 201 F CA -0.595 57.350 58.000 -0.090 0.000 1.327 201 F CB -1.030 37.847 39.000 -0.205 0.000 0.953 201 F HN -0.099 nan 8.300 nan 0.000 0.507 202 T N -1.054 113.580 114.554 0.133 0.000 2.699 202 T HA -0.248 4.103 4.350 0.002 0.000 0.268 202 T C 1.876 176.662 174.700 0.144 0.000 1.036 202 T CA 1.902 64.070 62.100 0.113 0.000 1.147 202 T CB -0.021 68.916 68.868 0.115 0.000 0.862 202 T HN 0.262 nan 8.240 nan 0.000 0.446 203 D N 0.628 121.092 120.400 0.106 0.000 2.097 203 D HA -0.126 4.515 4.640 0.002 0.000 0.195 203 D C 2.229 178.557 176.300 0.045 0.000 0.989 203 D CA 1.114 55.152 54.000 0.063 0.000 0.827 203 D CB -0.145 40.678 40.800 0.038 0.000 0.966 203 D HN 0.552 nan 8.370 nan 0.000 0.456 204 E N -0.501 119.714 120.200 0.025 0.000 2.058 204 E HA -0.216 4.135 4.350 0.002 0.000 0.194 204 E C 2.195 178.844 176.600 0.083 0.000 0.997 204 E CA 0.846 57.232 56.400 -0.023 0.000 0.801 204 E CB -0.309 29.312 29.700 -0.131 0.000 0.746 204 E HN 0.222 nan 8.360 nan 0.000 0.450 205 F N 1.398 121.326 119.950 -0.037 0.000 2.075 205 F HA -0.172 4.356 4.527 0.002 0.000 0.297 205 F C 2.010 177.834 175.800 0.041 0.000 1.113 205 F CA 1.522 59.513 58.000 -0.016 0.000 1.218 205 F CB -0.448 38.483 39.000 -0.115 0.000 0.984 205 F HN 0.001 nan 8.300 nan 0.000 0.472 206 L N -0.462 120.666 121.223 -0.158 0.000 2.046 206 L HA -0.236 4.105 4.340 0.002 0.000 0.208 206 L C 2.373 179.196 176.870 -0.079 0.000 1.077 206 L CA 1.869 56.568 54.840 -0.235 0.000 0.747 206 L CB -1.274 40.740 42.059 -0.075 0.000 0.896 206 L HN 0.171 nan 8.230 nan 0.000 0.432 207 T N -0.140 114.411 114.554 -0.005 0.000 2.746 207 T HA -0.156 4.195 4.350 0.002 0.000 0.267 207 T C 1.993 176.745 174.700 0.087 0.000 1.039 207 T CA 1.336 63.462 62.100 0.044 0.000 1.142 207 T CB -0.196 68.703 68.868 0.052 0.000 0.866 207 T HN 0.450 nan 8.240 nan 0.000 0.444 208 A N 0.411 123.304 122.820 0.121 0.000 1.898 208 A HA -0.060 4.261 4.320 0.002 0.000 0.216 208 A C 2.070 179.667 177.584 0.021 0.000 1.181 208 A CA 1.424 53.595 52.037 0.223 0.000 0.620 208 A CB -1.002 18.242 19.000 0.405 0.000 0.819 208 A HN 0.605 nan 8.150 nan 0.000 0.442 209 Y N 0.699 120.869 120.300 -0.217 0.000 2.128 209 Y HA -0.254 4.297 4.550 0.002 0.000 0.284 209 Y C 2.486 178.279 175.900 -0.178 0.000 1.154 209 Y CA 2.259 60.193 58.100 -0.277 0.000 1.149 209 Y CB -0.264 37.900 38.460 -0.492 0.000 0.976 209 Y HN 0.258 nan 8.280 nan 0.000 0.505 210 R N 0.244 120.717 120.500 -0.046 0.000 2.096 210 R HA -0.132 4.209 4.340 0.002 0.000 0.235 210 R C 2.277 178.498 176.300 -0.132 0.000 1.127 210 R CA 1.807 57.853 56.100 -0.090 0.000 0.968 210 R CB -0.206 30.108 30.300 0.024 0.000 0.861 210 R HN 0.336 nan 8.270 nan 0.000 0.440 211 K N 0.242 120.601 120.400 -0.068 0.000 2.025 211 K HA -0.073 4.248 4.320 0.002 0.000 0.207 211 K C 2.121 178.631 176.600 -0.150 0.000 1.049 211 K CA 1.481 57.758 56.287 -0.016 0.000 0.933 211 K CB -0.072 32.543 32.500 0.191 0.000 0.714 211 K HN 0.122 nan 8.250 nan 0.000 0.438 212 M N 0.186 119.566 119.600 -0.367 0.000 2.159 212 M HA -0.158 4.323 4.480 0.002 0.000 0.263 212 M C 2.242 178.425 176.300 -0.195 0.000 1.063 212 M CA 1.312 56.385 55.300 -0.378 0.000 1.110 212 M CB -0.132 32.129 32.600 -0.564 0.000 1.374 212 M HN -0.020 nan 8.290 nan 0.000 0.411 213 R N 1.101 121.389 120.500 -0.353 0.000 2.105 213 R HA -0.117 4.224 4.340 0.002 0.000 0.239 213 R C 1.516 177.690 176.300 -0.209 0.000 1.135 213 R CA 1.592 57.486 56.100 -0.344 0.000 0.967 213 R CB -0.166 29.856 30.300 -0.462 0.000 0.861 213 R HN 0.282 nan 8.270 nan 0.000 0.442 214 K N -0.989 119.305 120.400 -0.178 0.000 2.486 214 K HA 0.037 4.358 4.320 0.002 0.000 0.194 214 K C 1.134 177.608 176.600 -0.210 0.000 1.033 214 K CA 0.596 56.791 56.287 -0.154 0.000 1.004 214 K CB 0.539 32.974 32.500 -0.108 0.000 0.798 214 K HN 0.055 nan 8.250 nan 0.000 0.495 215 V N -0.168 119.588 119.914 -0.263 0.000 2.950 215 V HA 0.105 4.226 4.120 0.002 0.000 0.231 215 V C 0.586 176.204 176.094 -0.794 0.000 1.205 215 V CA 0.228 62.226 62.300 -0.504 0.000 1.239 215 V CB -0.030 31.461 31.823 -0.552 0.000 1.050 215 V HN -0.014 nan 8.190 nan 0.000 0.498 216 F N 1.653 121.337 119.950 -0.444 0.000 2.406 216 F HA 0.223 4.751 4.527 0.002 0.000 0.327 216 F C 1.586 177.243 175.800 -0.239 0.000 1.153 216 F CA -0.177 57.624 58.000 -0.332 0.000 1.218 216 F CB 0.147 39.087 39.000 -0.101 0.000 1.215 216 F HN 0.045 nan 8.300 nan 0.000 0.570 217 D N 0.508 120.982 120.400 0.123 0.000 2.144 217 D HA -0.080 4.561 4.640 0.002 0.000 0.199 217 D C 0.109 176.441 176.300 0.053 0.000 0.984 217 D CA 1.638 55.686 54.000 0.081 0.000 0.834 217 D CB 0.035 40.939 40.800 0.173 0.000 0.955 217 D HN 0.416 nan 8.370 nan 0.000 0.465 218 K N -0.453 120.004 120.400 0.095 0.000 2.523 218 K HA 0.542 4.863 4.320 0.002 0.000 0.257 218 K C -1.426 175.120 176.600 -0.091 0.000 0.932 218 K CA -0.596 55.665 56.287 -0.044 0.000 0.812 218 K CB 3.657 36.153 32.500 -0.008 0.000 1.326 218 K HN -0.296 nan 8.250 nan 0.000 0.433 219 V N 3.086 122.832 119.914 -0.281 0.000 2.540 219 V HA 0.493 4.614 4.120 0.002 0.000 0.302 219 V C -1.368 174.588 176.094 -0.229 0.000 1.035 219 V CA -0.787 61.381 62.300 -0.220 0.000 0.873 219 V CB 1.041 32.671 31.823 -0.322 0.000 0.992 219 V HN 0.613 nan 8.190 nan 0.000 0.428 220 Y N 3.782 124.152 120.300 0.117 0.000 2.598 220 Y HA 0.782 5.334 4.550 0.002 0.000 0.340 220 Y C -0.347 175.793 175.900 0.400 0.000 1.038 220 Y CA -1.083 57.161 58.100 0.240 0.000 1.100 220 Y CB 1.920 40.557 38.460 0.296 0.000 1.281 220 Y HN 0.701 nan 8.280 nan 0.000 0.488 221 Y N -0.191 120.536 120.300 0.710 0.000 2.545 221 Y HA 0.820 5.371 4.550 0.002 0.000 0.348 221 Y C -1.447 174.899 175.900 0.744 0.000 1.002 221 Y CA -2.205 56.277 58.100 0.636 0.000 1.039 221 Y CB 1.347 40.173 38.460 0.611 0.000 1.271 221 Y HN 0.602 nan 8.280 nan 0.000 0.467 222 Y N -0.554 120.112 120.300 0.609 0.000 2.725 222 Y HA 0.837 5.388 4.550 0.002 0.000 0.333 222 Y C -1.274 174.834 175.900 0.348 0.000 1.242 222 Y CA -0.942 57.367 58.100 0.349 0.000 1.059 222 Y CB 1.101 39.544 38.460 -0.029 0.000 1.306 222 Y HN 0.936 nan 8.280 nan 0.000 0.454 223 S N 0.754 116.718 115.700 0.441 0.000 2.618 223 S HA 0.860 5.331 4.470 0.002 0.000 0.277 223 S C -1.884 173.005 174.600 0.482 0.000 1.138 223 S CA -0.652 57.761 58.200 0.354 0.000 0.844 223 S CB 2.699 65.948 63.200 0.081 0.000 1.127 223 S HN 1.030 nan 8.310 nan 0.000 0.474 224 F N 1.246 121.414 119.950 0.363 0.000 2.650 224 F HA 0.587 5.115 4.527 0.002 0.000 0.310 224 F C -2.772 173.190 175.800 0.270 0.000 1.112 224 F CA -1.675 56.504 58.000 0.298 0.000 0.986 224 F CB 2.521 41.693 39.000 0.286 0.000 1.285 224 F HN 0.465 nan 8.300 nan 0.000 0.440 225 P HA 0.158 nan 4.420 nan 0.000 0.273 225 P C -0.907 176.537 177.300 0.240 0.000 1.428 225 P CA 0.118 63.234 63.100 0.027 0.000 0.995 225 P CB 0.949 32.574 31.700 -0.125 0.000 1.286 226 V N 6.300 126.367 119.914 0.255 0.000 2.461 226 V HA 0.181 4.302 4.120 0.002 0.000 0.275 226 V C 1.123 177.162 176.094 -0.091 0.000 1.047 226 V CA -0.623 61.717 62.300 0.066 0.000 0.955 226 V CB 0.931 32.689 31.823 -0.108 0.000 0.988 226 V HN 0.402 nan 8.190 nan 0.000 0.471 227 I N 4.929 125.425 120.570 -0.123 0.000 2.452 227 I HA 0.431 4.603 4.170 0.002 0.000 0.287 227 I C 1.341 177.343 176.117 -0.192 0.000 1.079 227 I CA 1.165 62.420 61.300 -0.074 0.000 1.387 227 I CB 0.498 38.515 38.000 0.030 0.000 1.404 227 I HN 0.933 nan 8.210 nan 0.000 0.522 228 G N 4.438 113.217 108.800 -0.035 0.000 2.253 228 G HA2 -0.202 3.759 3.960 0.002 0.000 0.209 228 G HA3 -0.202 3.759 3.960 0.002 0.000 0.209 228 G C -0.164 174.889 174.900 0.254 0.000 0.997 228 G CA -0.606 44.557 45.100 0.105 0.000 0.640 228 G HN 0.406 nan 8.290 nan 0.000 0.496 229 Y N 0.712 120.977 120.300 -0.058 0.000 2.567 229 Y HA 0.815 5.366 4.550 0.002 0.000 0.333 229 Y C 0.814 176.722 175.900 0.014 0.000 1.106 229 Y CA -1.801 56.253 58.100 -0.077 0.000 1.157 229 Y CB 0.957 39.141 38.460 -0.460 0.000 1.277 229 Y HN 0.486 nan 8.280 nan 0.000 0.490 230 A N 1.166 124.063 122.820 0.129 0.000 2.548 230 A HA 0.314 4.635 4.320 0.002 0.000 0.247 230 A C 0.452 178.096 177.584 0.100 0.000 1.067 230 A CA 0.218 52.168 52.037 -0.144 0.000 0.757 230 A CB -0.292 18.217 19.000 -0.818 0.000 0.996 230 A HN 0.552 nan 8.150 nan 0.000 0.504 231 S N 3.189 118.926 115.700 0.063 0.000 2.541 231 S HA 0.693 5.164 4.470 0.002 0.000 0.283 231 S C -2.024 172.589 174.600 0.022 0.000 1.196 231 S CA -1.239 57.018 58.200 0.095 0.000 1.062 231 S CB 0.695 63.943 63.200 0.081 0.000 1.009 231 S HN 0.740 nan 8.310 nan 0.000 0.502 232 P HA 0.330 nan 4.420 nan 0.000 0.284 232 P C -1.119 176.242 177.300 0.102 0.000 1.287 232 P CA -0.836 62.287 63.100 0.039 0.000 0.824 232 P CB 0.712 32.380 31.700 -0.054 0.000 1.180 233 W N 0.102 121.406 121.300 0.007 0.000 2.551 233 W HA 0.561 5.223 4.660 0.003 0.000 0.330 233 W C -0.915 175.498 176.519 -0.177 0.000 1.063 233 W CA -0.555 56.755 57.345 -0.059 0.000 1.222 233 W CB 2.449 31.976 29.460 0.111 0.000 1.349 233 W HN 0.432 nan 8.180 nan 0.000 0.536 234 A N 3.985 126.413 122.820 -0.654 0.000 2.295 234 A HA 0.796 5.117 4.320 0.002 0.000 0.318 234 A C -1.790 175.391 177.584 -0.672 0.000 1.134 234 A CA -0.264 51.429 52.037 -0.573 0.000 0.827 234 A CB 0.736 19.208 19.000 -0.881 0.000 1.136 234 A HN 0.499 nan 8.150 nan 0.000 0.493 235 F N -0.150 119.654 119.950 -0.244 0.000 2.588 235 F HA 0.611 5.139 4.527 0.002 0.000 0.310 235 F C -0.330 175.401 175.800 -0.114 0.000 1.082 235 F CA -0.438 57.368 58.000 -0.322 0.000 0.929 235 F CB 2.102 40.460 39.000 -1.070 0.000 1.254 235 F HN 0.345 nan 8.300 nan 0.000 0.455 236 L N 3.009 124.362 121.223 0.217 0.000 2.365 236 L HA 0.780 5.121 4.340 0.002 0.000 0.273 236 L C -1.144 175.818 176.870 0.153 0.000 1.000 236 L CA -1.001 53.996 54.840 0.263 0.000 0.819 236 L CB 2.170 44.386 42.059 0.263 0.000 1.284 236 L HN 0.310 nan 8.230 nan 0.000 0.418 237 V N 1.416 121.394 119.914 0.106 0.000 2.555 237 V HA 0.752 4.873 4.120 0.002 0.000 0.302 237 V C 0.216 176.222 176.094 -0.147 0.000 1.038 237 V CA -0.495 61.761 62.300 -0.073 0.000 0.887 237 V CB 1.884 33.463 31.823 -0.407 0.000 0.991 237 V HN 0.854 nan 8.190 nan 0.000 0.434 238 G N 2.930 111.520 108.800 -0.351 0.000 2.530 238 G HA2 0.655 4.616 3.960 0.002 0.000 0.316 238 G HA3 0.655 4.616 3.960 0.002 0.000 0.316 238 G C -1.364 173.425 174.900 -0.185 0.000 1.298 238 G CA -0.446 44.154 45.100 -0.834 0.000 0.948 238 G HN 0.532 nan 8.290 nan 0.000 0.486 239 V N 1.551 121.575 119.914 0.183 0.000 2.715 239 V HA 0.632 4.753 4.120 0.002 0.000 0.310 239 V C -0.115 176.260 176.094 0.468 0.000 1.054 239 V CA -0.940 61.557 62.300 0.328 0.000 0.928 239 V CB 2.115 34.126 31.823 0.313 0.000 1.007 239 V HN 0.777 nan 8.190 nan 0.000 0.437 240 K N 2.593 123.212 120.400 0.366 0.000 2.463 240 K HA 0.678 4.999 4.320 0.002 0.000 0.255 240 K C 0.052 176.756 176.600 0.173 0.000 0.942 240 K CA 0.534 57.003 56.287 0.303 0.000 0.814 240 K CB 1.406 33.933 32.500 0.045 0.000 1.122 240 K HN 1.220 nan 8.250 nan 0.000 0.425 241 G N 1.672 110.568 108.800 0.160 0.000 2.548 241 G HA2 -0.253 3.708 3.960 0.002 0.000 0.208 241 G HA3 -0.253 3.708 3.960 0.002 0.000 0.208 241 G C -0.447 174.510 174.900 0.096 0.000 1.308 241 G CA -0.231 44.928 45.100 0.099 0.000 0.924 241 G HN 0.876 nan 8.290 nan 0.000 0.540 242 S N -0.023 115.713 115.700 0.059 0.000 3.983 242 S HA 0.605 5.076 4.470 0.002 0.000 0.194 242 S C 0.349 174.977 174.600 0.047 0.000 1.464 242 S CA -0.296 57.937 58.200 0.055 0.000 1.021 242 S CB -0.469 62.750 63.200 0.032 0.000 1.424 242 S HN 0.709 nan 8.310 nan 0.000 0.473 243 I N 2.030 122.651 120.570 0.085 0.000 2.339 243 I HA 0.290 4.461 4.170 0.002 0.000 0.290 243 I C -0.496 175.708 176.117 0.145 0.000 0.994 243 I CA -0.620 60.728 61.300 0.080 0.000 1.191 243 I CB 1.518 39.570 38.000 0.086 0.000 1.343 243 I HN 0.267 nan 8.210 nan 0.000 0.458 244 D N 5.851 126.313 120.400 0.104 0.000 2.456 244 D HA 0.063 4.704 4.640 0.002 0.000 0.219 244 D C 0.550 176.881 176.300 0.052 0.000 1.126 244 D CA -0.316 53.758 54.000 0.123 0.000 0.890 244 D CB 0.549 41.396 40.800 0.079 0.000 1.025 244 D HN 0.364 nan 8.370 nan 0.000 0.511 245 F N 3.661 123.438 119.950 -0.288 0.000 2.546 245 F HA -0.065 4.463 4.527 0.002 0.000 0.298 245 F C 1.472 177.204 175.800 -0.113 0.000 1.120 245 F CA 0.791 58.534 58.000 -0.428 0.000 1.456 245 F CB 0.102 38.422 39.000 -1.134 0.000 1.088 245 F HN 0.372 nan 8.300 nan 0.000 0.572 246 M N 0.141 119.646 119.600 -0.159 0.000 2.659 246 M HA 0.045 4.526 4.480 0.002 0.000 0.243 246 M C 0.060 176.396 176.300 0.061 0.000 1.111 246 M CA 0.794 56.036 55.300 -0.096 0.000 1.070 246 M CB -1.138 31.398 32.600 -0.107 0.000 1.525 246 M HN -0.060 nan 8.290 nan 0.000 0.517 247 K N 0.383 120.754 120.400 -0.048 0.000 2.371 247 K HA 0.703 5.024 4.320 0.002 0.000 0.251 247 K C -0.718 175.728 176.600 -0.257 0.000 0.934 247 K CA -0.687 55.546 56.287 -0.090 0.000 0.798 247 K CB 3.100 35.573 32.500 -0.046 0.000 1.204 247 K HN -0.041 nan 8.250 nan 0.000 0.427 248 V N -2.191 117.537 119.914 -0.309 0.000 3.007 248 V HA 0.383 4.504 4.120 0.002 0.000 0.311 248 V C -0.796 175.208 176.094 -0.150 0.000 1.120 248 V CA -1.044 61.077 62.300 -0.299 0.000 0.980 248 V CB 2.017 33.541 31.823 -0.497 0.000 1.033 248 V HN 0.751 nan 8.190 nan 0.000 0.429 249 D N 2.000 122.349 120.400 -0.085 0.000 2.416 249 D HA 0.384 5.025 4.640 0.002 0.000 0.240 249 D C 1.218 177.490 176.300 -0.046 0.000 1.250 249 D CA 0.713 54.686 54.000 -0.044 0.000 0.967 249 D CB 1.434 42.230 40.800 -0.007 0.000 1.059 249 D HN 0.882 nan 8.370 nan 0.000 0.512 250 A N 4.738 127.522 122.820 -0.061 0.000 1.908 250 A HA -0.203 4.118 4.320 0.002 0.000 0.218 250 A C 1.970 179.523 177.584 -0.052 0.000 1.181 250 A CA 1.077 53.075 52.037 -0.066 0.000 0.627 250 A CB -0.145 18.817 19.000 -0.062 0.000 0.818 250 A HN 0.510 nan 8.150 nan 0.000 0.445 251 E N 0.315 120.493 120.200 -0.036 0.000 2.058 251 E HA -0.186 4.165 4.350 0.002 0.000 0.194 251 E C 1.946 178.531 176.600 -0.025 0.000 0.997 251 E CA 1.492 57.875 56.400 -0.029 0.000 0.801 251 E CB -0.375 29.313 29.700 -0.019 0.000 0.746 251 E HN 0.688 nan 8.360 nan 0.000 0.450 252 K N -0.126 120.269 120.400 -0.009 0.000 2.148 252 K HA -0.053 4.268 4.320 0.002 0.000 0.204 252 K C 2.172 178.763 176.600 -0.015 0.000 1.050 252 K CA 0.985 57.278 56.287 0.009 0.000 0.942 252 K CB -0.241 32.294 32.500 0.059 0.000 0.724 252 K HN 0.144 nan 8.250 nan 0.000 0.446 253 G N 1.930 110.714 108.800 -0.027 0.000 2.408 253 G HA2 -0.245 3.716 3.960 0.002 0.000 0.217 253 G HA3 -0.245 3.716 3.960 0.002 0.000 0.217 253 G C 1.278 176.112 174.900 -0.109 0.000 1.150 253 G CA 0.541 45.601 45.100 -0.067 0.000 0.776 253 G HN 0.217 nan 8.290 nan 0.000 0.542 254 K N 0.437 120.784 120.400 -0.088 0.000 2.209 254 K HA -0.062 4.259 4.320 0.002 0.000 0.204 254 K C 2.298 178.846 176.600 -0.087 0.000 1.048 254 K CA 1.027 57.262 56.287 -0.087 0.000 0.940 254 K CB -0.070 32.390 32.500 -0.066 0.000 0.729 254 K HN 0.248 nan 8.250 nan 0.000 0.451 255 K N 0.577 120.927 120.400 -0.083 0.000 2.439 255 K HA -0.009 4.312 4.320 0.002 0.000 0.197 255 K C 1.645 178.174 176.600 -0.119 0.000 1.041 255 K CA 0.559 56.796 56.287 -0.083 0.000 0.970 255 K CB 0.118 32.579 32.500 -0.065 0.000 0.773 255 K HN 0.108 nan 8.250 nan 0.000 0.479 256 L N -0.277 120.847 121.223 -0.165 0.000 2.375 256 L HA 0.111 4.453 4.340 0.002 0.000 0.215 256 L C 0.988 177.760 176.870 -0.163 0.000 1.108 256 L CA 0.226 54.930 54.840 -0.227 0.000 0.830 256 L CB -0.334 41.489 42.059 -0.392 0.000 0.959 256 L HN 0.302 nan 8.230 nan 0.000 0.457 257 G N 1.899 110.622 108.800 -0.128 0.000 2.359 257 G HA2 -0.265 3.697 3.960 0.002 0.000 0.298 257 G HA3 -0.265 3.697 3.960 0.002 0.000 0.298 257 G C 0.059 174.909 174.900 -0.083 0.000 1.030 257 G CA -0.068 44.976 45.100 -0.092 0.000 1.149 257 G HN 0.191 nan 8.290 nan 0.000 0.512 258 L N -1.005 120.157 121.223 -0.103 0.000 2.453 258 L HA 0.359 4.700 4.340 0.002 0.000 0.261 258 L C 1.483 178.334 176.870 -0.032 0.000 1.179 258 L CA -0.164 54.645 54.840 -0.052 0.000 0.813 258 L CB 0.672 42.694 42.059 -0.062 0.000 1.110 258 L HN 0.393 nan 8.230 nan 0.000 0.466 259 E N -0.007 120.206 120.200 0.022 0.000 2.434 259 E HA 0.010 4.361 4.350 0.002 0.000 0.207 259 E C 0.440 176.865 176.600 -0.292 0.000 0.929 259 E CA 0.445 56.770 56.400 -0.124 0.000 1.001 259 E CB 0.551 30.179 29.700 -0.120 0.000 1.016 259 E HN 0.559 nan 8.360 nan 0.000 0.502 260 Y N -1.002 119.363 120.300 0.107 0.000 2.808 260 Y HA 0.103 4.654 4.550 0.002 0.000 0.244 260 Y C 0.514 176.584 175.900 0.285 0.000 1.033 260 Y CA -0.436 57.801 58.100 0.227 0.000 1.415 260 Y CB -0.187 38.393 38.460 0.199 0.000 1.420 260 Y HN -0.062 nan 8.280 nan 0.000 0.484 261 Y N 3.118 123.489 120.300 0.119 0.000 2.544 261 Y HA 0.164 4.715 4.550 0.002 0.000 0.330 261 Y C -0.421 175.526 175.900 0.077 0.000 1.136 261 Y CA -0.974 57.153 58.100 0.044 0.000 1.417 261 Y CB 0.197 38.580 38.460 -0.128 0.000 1.229 261 Y HN 0.101 nan 8.280 nan 0.000 0.532 262 D N 9.366 129.518 120.400 -0.414 0.000 2.485 262 D HA 0.249 4.890 4.640 0.002 0.000 0.229 262 D C -1.928 173.941 176.300 -0.719 0.000 1.101 262 D CA -2.462 51.272 54.000 -0.444 0.000 0.906 262 D CB 1.306 42.017 40.800 -0.149 0.000 1.019 262 D HN 0.399 nan 8.370 nan 0.000 0.516 263 P HA -0.094 nan 4.420 nan 0.000 0.223 263 P C 0.469 177.629 177.300 -0.234 0.000 1.144 263 P CA 0.640 63.398 63.100 -0.571 0.000 0.783 263 P CB 0.622 32.104 31.700 -0.363 0.000 0.771 264 D N -0.158 120.127 120.400 -0.193 0.000 2.347 264 D HA -0.016 4.625 4.640 0.002 0.000 0.215 264 D C 0.853 177.121 176.300 -0.053 0.000 0.976 264 D CA 0.866 54.807 54.000 -0.099 0.000 0.884 264 D CB 0.153 40.900 40.800 -0.087 0.000 0.915 264 D HN 0.182 nan 8.370 nan 0.000 0.526 265 K N 0.015 120.380 120.400 -0.058 0.000 3.084 265 K HA 0.066 4.387 4.320 0.002 0.000 0.210 265 K C 0.600 177.231 176.600 0.052 0.000 1.137 265 K CA -0.394 55.892 56.287 -0.001 0.000 1.010 265 K CB 0.373 32.866 32.500 -0.011 0.000 0.806 265 K HN 0.061 nan 8.250 nan 0.000 0.460 266 H N 2.861 121.910 119.070 -0.036 0.000 2.426 266 H HA -0.157 4.400 4.556 0.002 0.000 0.298 266 H C 1.818 177.218 175.328 0.121 0.000 1.107 266 H CA 2.369 58.432 56.048 0.025 0.000 1.298 266 H CB 0.583 30.347 29.762 0.003 0.000 1.377 266 H HN 0.327 nan 8.280 nan 0.000 0.519 267 E N -0.039 120.231 120.200 0.118 0.000 2.265 267 E HA -0.147 4.204 4.350 0.002 0.000 0.196 267 E C 1.751 178.456 176.600 0.176 0.000 0.996 267 E CA 1.639 58.135 56.400 0.160 0.000 0.832 267 E CB -0.805 28.955 29.700 0.099 0.000 0.756 267 E HN 0.654 nan 8.360 nan 0.000 0.491 268 T N -1.241 113.361 114.554 0.080 0.000 3.113 268 T HA 0.037 4.388 4.350 0.002 0.000 0.256 268 T C 1.741 176.455 174.700 0.022 0.000 1.131 268 T CA 0.371 62.511 62.100 0.066 0.000 1.074 268 T CB -0.176 68.720 68.868 0.047 0.000 0.944 268 T HN 0.103 nan 8.240 nan 0.000 0.516 269 L N 0.108 121.252 121.223 -0.131 0.000 2.376 269 L HA 0.369 4.710 4.340 0.002 0.000 0.219 269 L C 0.729 177.368 176.870 -0.384 0.000 1.133 269 L CA 1.062 55.717 54.840 -0.308 0.000 0.816 269 L CB -0.661 40.961 42.059 -0.727 0.000 0.933 269 L HN 0.280 nan 8.230 nan 0.000 0.449 270 F N -0.533 119.447 119.950 0.051 0.000 2.660 270 F HA 0.276 4.805 4.527 0.002 0.000 0.297 270 F C 1.143 177.050 175.800 0.179 0.000 1.132 270 F CA -0.403 57.670 58.000 0.123 0.000 1.372 270 F CB -0.743 38.258 39.000 0.002 0.000 1.003 270 F HN 0.099 nan 8.300 nan 0.000 0.524 271 Q N 2.000 121.933 119.800 0.222 0.000 2.364 271 Q HA 0.349 4.690 4.340 0.002 0.000 0.267 271 Q C -0.650 175.439 176.000 0.149 0.000 0.999 271 Q CA 0.098 55.996 55.803 0.158 0.000 0.886 271 Q CB 0.751 29.531 28.738 0.070 0.000 1.243 271 Q HN 0.294 nan 8.270 nan 0.000 0.415 272 M N 5.024 124.682 119.600 0.097 0.000 2.333 272 M HA 0.382 4.863 4.480 0.002 0.000 0.286 272 M C -2.630 173.618 176.300 -0.088 0.000 1.113 272 M CA -1.587 53.691 55.300 -0.037 0.000 0.959 272 M CB 1.910 34.510 32.600 -0.000 0.000 1.776 272 M HN 0.409 nan 8.290 nan 0.000 0.492 273 P HA 0.162 nan 4.420 nan 0.000 0.262 273 P C 0.132 177.352 177.300 -0.134 0.000 1.182 273 P CA 0.082 63.116 63.100 -0.110 0.000 0.761 273 P CB 0.551 32.161 31.700 -0.150 0.000 0.795 274 R N 3.474 123.978 120.500 0.006 0.000 2.103 274 R HA -0.243 4.098 4.340 0.002 0.000 0.242 274 R C 2.011 178.321 176.300 0.016 0.000 1.142 274 R CA 1.920 58.035 56.100 0.025 0.000 0.960 274 R CB -0.775 29.571 30.300 0.077 0.000 0.858 274 R HN 0.657 nan 8.270 nan 0.000 0.439 275 Y N -0.893 119.416 120.300 0.015 0.000 2.403 275 Y HA -0.052 4.499 4.550 0.002 0.000 0.291 275 Y C 1.595 177.492 175.900 -0.005 0.000 1.143 275 Y CA 0.976 59.081 58.100 0.010 0.000 1.257 275 Y CB -0.297 38.175 38.460 0.020 0.000 0.984 275 Y HN 0.042 nan 8.280 nan 0.000 0.550 276 I N -0.488 119.695 120.570 -0.646 0.000 2.400 276 I HA -0.159 4.013 4.170 0.002 0.000 0.248 276 I C 2.244 178.191 176.117 -0.282 0.000 1.109 276 I CA 0.646 61.639 61.300 -0.511 0.000 1.425 276 I CB -0.321 37.309 38.000 -0.617 0.000 1.094 276 I HN 0.124 nan 8.210 nan 0.000 0.425 277 V N 0.870 120.629 119.914 -0.259 0.000 2.332 277 V HA -0.310 3.811 4.120 0.002 0.000 0.248 277 V C 2.354 178.377 176.094 -0.118 0.000 1.055 277 V CA 1.859 64.035 62.300 -0.206 0.000 1.038 277 V CB -0.744 31.029 31.823 -0.083 0.000 0.651 277 V HN 0.497 nan 8.190 nan 0.000 0.450 278 Q N -1.016 118.748 119.800 -0.061 0.000 2.291 278 Q HA -0.068 4.273 4.340 0.002 0.000 0.205 278 Q C 2.035 178.024 176.000 -0.019 0.000 0.970 278 Q CA 1.154 56.950 55.803 -0.013 0.000 0.876 278 Q CB -0.143 28.614 28.738 0.030 0.000 0.935 278 Q HN 0.597 nan 8.270 nan 0.000 0.455 279 M N 0.197 119.770 119.600 -0.045 0.000 2.556 279 M HA 0.088 4.569 4.480 0.002 0.000 0.245 279 M C 0.503 176.758 176.300 -0.076 0.000 1.128 279 M CA 0.148 55.428 55.300 -0.033 0.000 1.069 279 M CB 0.219 32.813 32.600 -0.009 0.000 1.469 279 M HN 0.135 nan 8.290 nan 0.000 0.494 280 L N 0.000 121.133 121.223 -0.150 0.000 2.949 280 L HA 0.000 4.341 4.340 0.002 0.000 0.249 280 L CA 0.000 54.705 54.840 -0.224 0.000 0.813 280 L CB 0.000 41.829 42.059 -0.383 0.000 0.961 280 L HN 0.000 nan 8.230 nan 0.000 0.502