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 1w8z_1_B DATA FIRST_RESID 5 DATA SEQUENCE ATYTVIFKNA SGLPNGYDNW GWGCTLSYYG GAMIINPQEG KYGAVSLKRN DATA SEQUENCE SGSFRGGSLR FDMKNEGKVK ILVENSEADE AFEVETISPS DEYVTYILDV DATA SEQUENCE DFDLPFDRID FQDAPGNGDR IWIKNLVHST GSADDFVDPI 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 5 A HA 0.000 nan 4.320 nan 0.000 0.244 5 A C 0.000 177.475 177.584 -0.181 0.000 1.274 5 A CA 0.000 51.940 52.037 -0.162 0.000 0.836 5 A CB 0.000 18.818 19.000 -0.303 0.000 0.831 6 T N 2.314 116.731 114.554 -0.229 0.000 2.771 6 T HA 0.605 4.955 4.350 -0.000 0.000 0.281 6 T C -1.132 173.421 174.700 -0.244 0.000 0.982 6 T CA 0.299 62.335 62.100 -0.107 0.000 0.978 6 T CB 0.093 68.962 68.868 0.003 0.000 0.930 6 T HN 0.364 nan 8.240 nan 0.000 0.447 7 Y N 1.489 121.789 120.300 -0.000 0.000 2.360 7 Y HA 0.474 5.024 4.550 -0.000 0.000 0.337 7 Y C 0.905 176.872 175.900 0.111 0.000 1.039 7 Y CA -0.755 57.345 58.100 -0.001 0.000 1.109 7 Y CB 1.700 40.102 38.460 -0.097 0.000 1.201 7 Y HN 0.460 nan 8.280 nan 0.000 0.458 8 T N 3.262 118.011 114.554 0.325 0.000 2.892 8 T HA 0.320 4.670 4.350 -0.000 0.000 0.311 8 T C -0.744 174.139 174.700 0.304 0.000 1.033 8 T CA -0.643 61.664 62.100 0.346 0.000 0.991 8 T CB 0.514 69.705 68.868 0.539 0.000 0.981 8 T HN 0.272 nan 8.240 nan 0.000 0.457 9 V N 5.483 125.538 119.914 0.234 0.000 2.470 9 V HA 0.214 4.334 4.120 -0.000 0.000 0.276 9 V C 1.247 177.448 176.094 0.178 0.000 1.040 9 V CA 0.115 62.519 62.300 0.175 0.000 1.008 9 V CB 0.359 32.258 31.823 0.126 0.000 0.990 9 V HN 0.873 nan 8.190 nan 0.000 0.477 10 I N 4.817 125.460 120.570 0.123 0.000 2.429 10 I HA 0.168 4.338 4.170 -0.000 0.000 0.247 10 I C 0.472 176.697 176.117 0.179 0.000 1.099 10 I CA 1.070 62.424 61.300 0.090 0.000 1.422 10 I CB 0.207 38.183 38.000 -0.040 0.000 1.112 10 I HN 0.695 nan 8.210 nan 0.000 0.430 11 F N -1.549 118.408 119.950 0.011 0.000 2.678 11 F HA 0.515 5.042 4.527 -0.000 0.000 0.308 11 F C -0.185 175.643 175.800 0.046 0.000 1.118 11 F CA -1.181 56.832 58.000 0.022 0.000 0.959 11 F CB 1.075 40.076 39.000 0.002 0.000 1.305 11 F HN -0.350 nan 8.300 nan 0.000 0.443 12 K N 0.478 120.983 120.400 0.175 0.000 2.786 12 K HA 0.299 4.619 4.320 -0.000 0.000 0.224 12 K C -0.283 176.428 176.600 0.184 0.000 1.089 12 K CA -0.379 55.948 56.287 0.066 0.000 1.162 12 K CB -0.090 32.443 32.500 0.055 0.000 1.585 12 K HN 0.544 nan 8.250 nan 0.000 0.466 13 N N 1.134 119.938 118.700 0.173 0.000 2.479 13 N HA 0.275 5.015 4.740 -0.000 0.000 0.285 13 N C -1.101 174.544 175.510 0.226 0.000 1.075 13 N CA -0.034 53.127 53.050 0.186 0.000 0.967 13 N CB 1.728 40.262 38.487 0.079 0.000 1.137 13 N HN 0.272 nan 8.380 nan 0.000 0.472 14 A N 0.732 123.692 122.820 0.233 0.000 2.317 14 A HA 0.475 4.795 4.320 -0.000 0.000 0.327 14 A C 0.565 178.165 177.584 0.027 0.000 1.178 14 A CA -0.560 51.511 52.037 0.056 0.000 0.817 14 A CB 0.549 19.488 19.000 -0.102 0.000 1.189 14 A HN 0.661 nan 8.150 nan 0.000 0.489 15 S N 0.709 116.266 115.700 -0.238 0.000 2.780 15 S HA 0.579 5.049 4.470 -0.000 0.000 0.248 15 S C 0.511 174.523 174.600 -0.980 0.000 1.036 15 S CA 0.286 58.256 58.200 -0.383 0.000 1.061 15 S CB -0.120 62.985 63.200 -0.159 0.000 1.037 15 S HN 2.028 nan 8.310 nan 0.000 0.584 16 G N 0.700 108.718 108.800 -1.303 0.000 2.441 16 G HA2 0.461 4.421 3.960 -0.000 0.000 0.294 16 G HA3 0.461 4.421 3.960 -0.000 0.000 0.294 16 G C -1.396 173.146 174.900 -0.596 0.000 1.393 16 G CA -1.119 43.368 45.100 -1.022 0.000 0.796 16 G HN 0.261 nan 8.290 nan 0.000 0.494 17 L N 1.332 122.416 121.223 -0.232 0.000 2.506 17 L HA 0.195 4.535 4.340 -0.000 0.000 0.281 17 L C -1.581 175.234 176.870 -0.091 0.000 1.228 17 L CA -0.984 53.807 54.840 -0.083 0.000 0.850 17 L CB 0.198 42.278 42.059 0.035 0.000 1.110 17 L HN 0.263 nan 8.230 nan 0.000 0.496 18 P HA 0.003 nan 4.420 nan 0.000 0.267 18 P C -0.846 176.552 177.300 0.164 0.000 1.200 18 P CA -0.222 62.894 63.100 0.027 0.000 0.772 18 P CB 0.263 31.948 31.700 -0.025 0.000 0.855 19 N N 1.529 120.324 118.700 0.159 0.000 2.411 19 N HA 0.222 4.962 4.740 -0.000 0.000 0.261 19 N C 1.519 177.188 175.510 0.266 0.000 1.248 19 N CA 1.641 54.788 53.050 0.162 0.000 0.885 19 N CB -0.335 38.224 38.487 0.120 0.000 1.062 19 N HN 0.736 nan 8.380 nan 0.000 0.471 20 G N 0.889 109.788 108.800 0.164 0.000 2.159 20 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.256 20 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.256 20 G C -0.639 174.206 174.900 -0.092 0.000 0.977 20 G CA 0.116 45.248 45.100 0.053 0.000 0.652 20 G HN 0.539 nan 8.290 nan 0.000 0.531 21 Y N 0.152 120.468 120.300 0.027 0.000 2.446 21 Y HA 0.683 5.233 4.550 0.000 0.000 0.345 21 Y C 0.134 176.043 175.900 0.015 0.000 0.984 21 Y CA -1.207 56.904 58.100 0.019 0.000 1.058 21 Y CB 1.892 40.393 38.460 0.069 0.000 1.220 21 Y HN 0.098 nan 8.280 nan 0.000 0.455 22 D N 0.535 120.988 120.400 0.088 0.000 2.442 22 D HA 0.197 4.837 4.640 -0.000 0.000 0.254 22 D C -1.219 175.188 176.300 0.178 0.000 1.069 22 D CA -0.519 53.560 54.000 0.132 0.000 1.017 22 D CB 1.431 42.312 40.800 0.136 0.000 1.172 22 D HN 0.533 nan 8.370 nan 0.000 0.561 23 N N 0.969 119.828 118.700 0.265 0.000 2.479 23 N HA 0.182 4.922 4.740 -0.000 0.000 0.261 23 N C -0.916 174.886 175.510 0.486 0.000 0.979 23 N CA -0.457 52.762 53.050 0.283 0.000 0.930 23 N CB 0.423 39.020 38.487 0.182 0.000 1.172 23 N HN 0.288 nan 8.380 nan 0.000 0.499 24 W N 2.624 124.002 121.300 0.130 0.000 3.067 24 W HA 0.494 5.154 4.660 -0.000 0.000 0.417 24 W C 1.112 177.760 176.519 0.215 0.000 1.029 24 W CA -0.914 56.523 57.345 0.153 0.000 1.992 24 W CB -0.122 29.432 29.460 0.156 0.000 1.122 24 W HN 0.510 nan 8.180 nan 0.000 0.681 25 G N 0.478 109.475 108.800 0.328 0.000 2.570 25 G HA2 0.367 4.327 3.960 -0.000 0.000 0.276 25 G HA3 0.367 4.327 3.960 -0.000 0.000 0.276 25 G C -1.146 173.926 174.900 0.287 0.000 1.346 25 G CA -0.294 44.903 45.100 0.161 0.000 1.034 25 G HN 0.219 nan 8.290 nan 0.000 0.512 26 W N -4.353 116.988 121.300 0.069 0.000 3.118 26 W HA 0.541 5.201 4.660 -0.000 0.000 0.328 26 W C 0.516 177.052 176.519 0.028 0.000 1.239 26 W CA -1.092 56.278 57.345 0.042 0.000 1.176 26 W CB 0.832 30.316 29.460 0.040 0.000 1.433 26 W HN 1.557 nan 8.180 nan 0.000 0.562 27 G N 0.352 109.263 108.800 0.185 0.000 2.283 27 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.280 27 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.280 27 G C -0.291 174.576 174.900 -0.056 0.000 1.029 27 G CA 0.458 45.610 45.100 0.087 0.000 0.840 27 G HN 0.939 nan 8.290 nan 0.000 0.505 28 C N -0.865 118.385 119.300 -0.084 0.000 3.090 28 C HA 0.904 5.364 4.460 -0.000 0.000 0.305 28 C C 0.408 175.346 174.990 -0.088 0.000 1.292 28 C CA -0.053 58.892 59.018 -0.122 0.000 1.482 28 C CB 1.774 29.405 27.740 -0.182 0.000 1.897 28 C HN 0.928 nan 8.230 nan 0.000 0.469 29 T N 0.067 114.557 114.554 -0.106 0.000 2.932 29 T HA 0.822 5.172 4.350 -0.000 0.000 0.289 29 T C -1.098 173.511 174.700 -0.152 0.000 1.039 29 T CA -0.626 61.416 62.100 -0.096 0.000 1.024 29 T CB 1.227 70.048 68.868 -0.078 0.000 1.090 29 T HN 0.286 nan 8.240 nan 0.000 0.496 30 L N 2.357 123.493 121.223 -0.146 0.000 2.346 30 L HA 0.778 5.118 4.340 -0.000 0.000 0.276 30 L C 0.288 176.988 176.870 -0.284 0.000 1.006 30 L CA -0.104 54.576 54.840 -0.267 0.000 0.817 30 L CB 1.877 43.817 42.059 -0.197 0.000 1.272 30 L HN 1.177 nan 8.230 nan 0.000 0.421 31 S N 1.502 116.918 115.700 -0.473 0.000 2.697 31 S HA 0.827 5.297 4.470 -0.000 0.000 0.289 31 S C -1.391 172.796 174.600 -0.688 0.000 1.149 31 S CA -0.738 57.261 58.200 -0.335 0.000 0.850 31 S CB 1.775 64.890 63.200 -0.142 0.000 1.151 31 S HN 0.276 nan 8.310 nan 0.000 0.491 32 Y N -0.423 119.895 120.300 0.030 0.000 2.457 32 Y HA 0.764 5.314 4.550 0.000 0.000 0.343 32 Y C -1.036 174.993 175.900 0.215 0.000 0.994 32 Y CA -0.730 57.415 58.100 0.074 0.000 1.031 32 Y CB 1.972 40.447 38.460 0.024 0.000 1.246 32 Y HN 0.883 nan 8.280 nan 0.000 0.449 33 Y N -0.045 120.359 120.300 0.174 0.000 2.521 33 Y HA 0.480 5.030 4.550 -0.000 0.000 0.326 33 Y C 0.366 176.373 175.900 0.178 0.000 1.176 33 Y CA -0.645 57.550 58.100 0.158 0.000 1.079 33 Y CB 2.025 40.566 38.460 0.135 0.000 1.341 33 Y HN 0.746 nan 8.280 nan 0.000 0.456 34 G N 2.203 110.707 108.800 -0.493 0.000 2.203 34 G HA2 0.055 4.015 3.960 -0.000 0.000 0.263 34 G HA3 0.055 4.015 3.960 -0.000 0.000 0.263 34 G C 1.180 176.041 174.900 -0.065 0.000 1.012 34 G CA 1.367 46.290 45.100 -0.295 0.000 0.749 34 G HN 2.260 nan 8.290 nan 0.000 0.512 35 G N -2.064 106.736 108.800 -0.001 0.000 2.179 35 G HA2 0.171 4.131 3.960 -0.000 0.000 0.260 35 G HA3 0.171 4.131 3.960 -0.000 0.000 0.260 35 G C 0.722 175.731 174.900 0.182 0.000 0.977 35 G CA 1.274 46.420 45.100 0.076 0.000 0.641 35 G HN 2.325 nan 8.290 nan 0.000 0.533 36 A N 0.156 123.115 122.820 0.230 0.000 2.310 36 A HA 0.803 5.123 4.320 -0.000 0.000 0.299 36 A C 0.410 178.125 177.584 0.218 0.000 1.147 36 A CA 0.223 52.447 52.037 0.312 0.000 0.818 36 A CB 0.772 20.071 19.000 0.499 0.000 1.096 36 A HN 1.104 nan 8.150 nan 0.000 0.495 37 M N 3.345 123.030 119.600 0.141 0.000 2.146 37 M HA 0.416 4.896 4.480 -0.000 0.000 0.352 37 M C -1.435 174.699 176.300 -0.277 0.000 1.343 37 M CA 0.210 55.376 55.300 -0.223 0.000 1.115 37 M CB -0.296 32.166 32.600 -0.231 0.000 1.657 37 M HN 0.552 nan 8.290 nan 0.000 0.471 38 I N 6.917 127.192 120.570 -0.491 0.000 2.362 38 I HA 0.352 4.522 4.170 -0.000 0.000 0.289 38 I C -0.651 175.152 176.117 -0.523 0.000 0.994 38 I CA -0.601 60.381 61.300 -0.530 0.000 1.158 38 I CB 1.467 39.162 38.000 -0.509 0.000 1.315 38 I HN 0.662 nan 8.210 nan 0.000 0.451 39 I N 6.304 126.577 120.570 -0.496 0.000 2.331 39 I HA 0.254 4.424 4.170 -0.000 0.000 0.292 39 I C -0.024 175.863 176.117 -0.383 0.000 0.998 39 I CA -0.385 60.687 61.300 -0.380 0.000 1.267 39 I CB 0.690 38.511 38.000 -0.298 0.000 1.386 39 I HN 0.525 nan 8.210 nan 0.000 0.476 40 N N 7.884 126.407 118.700 -0.296 0.000 2.936 40 N HA 0.310 5.050 4.740 -0.000 0.000 0.243 40 N C -2.637 172.762 175.510 -0.185 0.000 1.149 40 N CA -1.316 51.587 53.050 -0.245 0.000 0.914 40 N CB 1.183 39.543 38.487 -0.211 0.000 1.179 40 N HN 0.245 nan 8.380 nan 0.000 0.502 41 P HA 0.113 nan 4.420 nan 0.000 0.271 41 P C -0.406 176.823 177.300 -0.119 0.000 1.218 41 P CA -0.046 62.965 63.100 -0.148 0.000 0.780 41 P CB 0.878 32.491 31.700 -0.145 0.000 0.901 42 Q N 0.801 120.545 119.800 -0.094 0.000 2.235 42 Q HA 0.209 4.549 4.340 -0.000 0.000 0.250 42 Q C -0.096 175.846 176.000 -0.096 0.000 0.909 42 Q CA -0.515 55.242 55.803 -0.077 0.000 0.910 42 Q CB 0.897 29.608 28.738 -0.044 0.000 1.223 42 Q HN 0.394 nan 8.270 nan 0.000 0.432 43 E N 0.571 120.712 120.200 -0.098 0.000 2.414 43 E HA 0.094 4.444 4.350 -0.000 0.000 0.263 43 E C 0.632 177.152 176.600 -0.135 0.000 1.000 43 E CA 0.711 57.035 56.400 -0.128 0.000 0.914 43 E CB 0.373 30.018 29.700 -0.092 0.000 0.948 43 E HN 0.945 nan 8.360 nan 0.000 0.444 44 G N 2.953 111.614 108.800 -0.233 0.000 2.199 44 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.254 44 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.254 44 G C 0.936 175.738 174.900 -0.165 0.000 0.982 44 G CA 0.167 45.145 45.100 -0.202 0.000 0.632 44 G HN 0.429 nan 8.290 nan 0.000 0.529 45 K N -0.255 120.058 120.400 -0.144 0.000 2.361 45 K HA 0.263 4.583 4.320 -0.000 0.000 0.194 45 K C 0.691 177.452 176.600 0.267 0.000 1.032 45 K CA 0.063 56.403 56.287 0.089 0.000 1.048 45 K CB 0.136 32.711 32.500 0.124 0.000 0.842 45 K HN 0.684 nan 8.250 nan 0.000 0.526 46 Y N 0.527 120.911 120.300 0.140 0.000 3.037 46 Y HA -0.233 4.317 4.550 -0.000 0.000 0.204 46 Y C 0.968 177.005 175.900 0.228 0.000 1.275 46 Y CA 0.446 58.645 58.100 0.165 0.000 1.066 46 Y CB -2.366 36.203 38.460 0.183 0.000 1.305 46 Y HN 0.076 nan 8.280 nan 0.000 0.499 47 G N 0.146 108.992 108.800 0.077 0.000 2.491 47 G HA2 0.554 4.514 3.960 -0.000 0.000 0.238 47 G HA3 0.554 4.514 3.960 -0.000 0.000 0.238 47 G C -0.135 174.476 174.900 -0.482 0.000 1.277 47 G CA 0.127 45.087 45.100 -0.235 0.000 0.851 47 G HN 0.963 nan 8.290 nan 0.000 0.573 48 A N 0.897 123.077 122.820 -1.066 0.000 2.515 48 A HA 0.667 4.987 4.320 -0.000 0.000 0.298 48 A C -0.601 176.605 177.584 -0.630 0.000 1.059 48 A CA -0.526 51.015 52.037 -0.826 0.000 0.698 48 A CB 1.802 20.150 19.000 -1.088 0.000 1.289 48 A HN 0.969 nan 8.150 nan 0.000 0.404 49 V N 1.187 120.931 119.914 -0.283 0.000 2.607 49 V HA 0.594 4.714 4.120 -0.000 0.000 0.289 49 V C 0.652 176.724 176.094 -0.038 0.000 1.053 49 V CA 0.046 62.275 62.300 -0.118 0.000 0.996 49 V CB 1.601 33.404 31.823 -0.034 0.000 0.995 49 V HN 0.922 nan 8.190 nan 0.000 0.476 50 S N 5.548 121.282 115.700 0.056 0.000 2.539 50 S HA 0.494 4.964 4.470 -0.000 0.000 0.235 50 S C -0.690 174.029 174.600 0.198 0.000 1.326 50 S CA -0.660 57.627 58.200 0.146 0.000 1.183 50 S CB 0.003 63.352 63.200 0.247 0.000 1.073 50 S HN 0.560 nan 8.310 nan 0.000 0.480 51 L N 4.178 125.531 121.223 0.217 0.000 2.433 51 L HA 0.346 4.686 4.340 -0.000 0.000 0.275 51 L C 0.261 177.311 176.870 0.301 0.000 1.128 51 L CA -0.253 54.757 54.840 0.283 0.000 0.875 51 L CB 0.123 42.360 42.059 0.297 0.000 1.171 51 L HN 0.458 nan 8.230 nan 0.000 0.463 52 K N 4.967 125.446 120.400 0.133 0.000 2.293 52 K HA 0.276 4.596 4.320 -0.000 0.000 0.267 52 K C -0.273 176.135 176.600 -0.320 0.000 1.010 52 K CA -0.544 55.614 56.287 -0.215 0.000 0.875 52 K CB 0.952 32.918 32.500 -0.890 0.000 1.106 52 K HN 0.382 nan 8.250 nan 0.000 0.450 53 R N 4.028 124.281 120.500 -0.412 0.000 2.370 53 R HA 0.064 4.404 4.340 -0.000 0.000 0.309 53 R C -0.025 175.934 176.300 -0.569 0.000 1.059 53 R CA 0.421 56.006 56.100 -0.858 0.000 0.981 53 R CB 0.219 30.175 30.300 -0.573 0.000 0.972 53 R HN 0.915 nan 8.270 nan 0.000 0.437 54 N N 0.588 118.975 118.700 -0.522 0.000 2.188 54 N HA -0.128 4.612 4.740 -0.000 0.000 0.184 54 N C -0.088 175.278 175.510 -0.240 0.000 1.018 54 N CA 0.805 53.671 53.050 -0.305 0.000 0.858 54 N CB 0.155 38.525 38.487 -0.194 0.000 0.989 54 N HN 0.312 nan 8.380 nan 0.000 0.426 55 S N -0.588 114.954 115.700 -0.263 0.000 2.571 55 S HA 0.596 5.066 4.470 -0.000 0.000 0.284 55 S C -0.243 174.202 174.600 -0.258 0.000 1.128 55 S CA -0.063 58.013 58.200 -0.206 0.000 0.970 55 S CB 1.003 64.114 63.200 -0.148 0.000 1.039 55 S HN 0.530 nan 8.310 nan 0.000 0.485 56 G N 2.897 111.555 108.800 -0.236 0.000 2.757 56 G HA2 0.052 4.012 3.960 -0.000 0.000 0.638 56 G HA3 0.052 4.012 3.960 -0.000 0.000 0.638 56 G C -0.580 174.096 174.900 -0.373 0.000 1.344 56 G CA -0.267 44.663 45.100 -0.283 0.000 0.855 56 G HN 1.215 nan 8.290 nan 0.000 0.537 57 S N -1.004 114.422 115.700 -0.456 0.000 2.550 57 S HA 0.772 5.242 4.470 -0.000 0.000 0.270 57 S C -0.892 173.270 174.600 -0.731 0.000 1.145 57 S CA -0.579 57.318 58.200 -0.505 0.000 0.852 57 S CB 1.337 64.372 63.200 -0.275 0.000 1.119 57 S HN 0.716 nan 8.310 nan 0.000 0.465 58 F N 1.610 121.145 119.950 -0.691 0.000 2.408 58 F HA 0.648 5.175 4.527 0.000 0.000 0.325 58 F C 0.812 176.173 175.800 -0.731 0.000 1.082 58 F CA -0.740 56.720 58.000 -0.900 0.000 1.032 58 F CB 0.934 38.904 39.000 -1.716 0.000 1.259 58 F HN 0.236 nan 8.300 nan 0.000 0.503 59 R N 0.483 120.903 120.500 -0.134 0.000 2.502 59 R HA 0.526 4.865 4.340 -0.000 0.000 0.298 59 R C 0.284 176.757 176.300 0.288 0.000 1.018 59 R CA -0.393 55.744 56.100 0.061 0.000 0.899 59 R CB 1.491 31.805 30.300 0.023 0.000 1.181 59 R HN 0.887 nan 8.270 nan 0.000 0.444 60 G N 2.204 111.275 108.800 0.451 0.000 2.614 60 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.303 60 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.303 60 G C 0.623 175.809 174.900 0.476 0.000 1.270 60 G CA 0.351 45.680 45.100 0.383 0.000 0.988 60 G HN 1.251 nan 8.290 nan 0.000 0.551 61 G N -1.847 107.103 108.800 0.250 0.000 2.528 61 G HA2 0.340 4.300 3.960 -0.000 0.000 0.262 61 G HA3 0.340 4.300 3.960 -0.000 0.000 0.262 61 G C 0.443 175.416 174.900 0.122 0.000 1.200 61 G CA 1.999 47.172 45.100 0.121 0.000 0.951 61 G HN 3.030 nan 8.290 nan 0.000 0.566 62 S N -1.427 114.285 115.700 0.020 0.000 2.550 62 S HA 0.740 5.210 4.470 -0.000 0.000 0.270 62 S C -0.988 173.679 174.600 0.111 0.000 1.145 62 S CA -0.724 57.530 58.200 0.089 0.000 0.852 62 S CB 2.131 65.394 63.200 0.104 0.000 1.119 62 S HN 1.166 nan 8.310 nan 0.000 0.465 63 L N 2.070 123.365 121.223 0.120 0.000 2.341 63 L HA 0.691 5.031 4.340 -0.000 0.000 0.278 63 L C 0.008 176.919 176.870 0.067 0.000 1.005 63 L CA -0.713 54.235 54.840 0.179 0.000 0.818 63 L CB 1.760 43.961 42.059 0.236 0.000 1.259 63 L HN 0.697 nan 8.230 nan 0.000 0.418 64 R N 4.292 124.811 120.500 0.032 0.000 2.562 64 R HA 0.704 5.044 4.340 -0.000 0.000 0.298 64 R C -1.796 174.555 176.300 0.085 0.000 0.961 64 R CA -0.336 55.627 56.100 -0.230 0.000 0.881 64 R CB 1.784 31.717 30.300 -0.612 0.000 1.159 64 R HN 0.532 nan 8.270 nan 0.000 0.450 65 F N -0.269 119.684 119.950 0.005 0.000 2.719 65 F HA 0.426 4.953 4.527 -0.000 0.000 0.309 65 F C -1.612 174.251 175.800 0.105 0.000 1.138 65 F CA -1.303 56.722 58.000 0.041 0.000 0.943 65 F CB 1.028 40.105 39.000 0.127 0.000 1.304 65 F HN 0.228 nan 8.300 nan 0.000 0.445 66 D N 2.766 123.316 120.400 0.250 0.000 2.198 66 D HA 0.541 5.181 4.640 -0.000 0.000 0.245 66 D C -0.863 175.778 176.300 0.568 0.000 1.079 66 D CA 0.036 54.201 54.000 0.275 0.000 0.854 66 D CB 1.973 42.846 40.800 0.121 0.000 1.148 66 D HN 0.827 nan 8.370 nan 0.000 0.456 67 M N 1.773 121.744 119.600 0.618 0.000 2.433 67 M HA 0.316 4.796 4.480 -0.000 0.000 0.290 67 M C -1.670 174.799 176.300 0.282 0.000 1.173 67 M CA -0.728 54.907 55.300 0.558 0.000 0.905 67 M CB 2.636 35.637 32.600 0.669 0.000 1.692 67 M HN 0.227 nan 8.290 nan 0.000 0.462 68 K N 3.641 124.024 120.400 -0.030 0.000 2.328 68 K HA 0.688 5.008 4.320 -0.000 0.000 0.246 68 K C -1.932 174.748 176.600 0.134 0.000 0.955 68 K CA -0.593 55.557 56.287 -0.229 0.000 0.817 68 K CB 1.641 33.541 32.500 -0.999 0.000 1.208 68 K HN 0.897 nan 8.250 nan 0.000 0.432 69 N N 1.952 120.734 118.700 0.138 0.000 2.635 69 N HA 0.025 4.765 4.740 -0.000 0.000 0.260 69 N C -0.677 174.945 175.510 0.188 0.000 1.078 69 N CA -0.609 52.598 53.050 0.262 0.000 1.012 69 N CB 1.459 40.049 38.487 0.172 0.000 1.677 69 N HN 0.734 nan 8.380 nan 0.000 0.514 70 E N 0.559 120.903 120.200 0.240 0.000 2.285 70 E HA 0.093 4.443 4.350 -0.000 0.000 0.194 70 E C 0.818 177.466 176.600 0.080 0.000 0.997 70 E CA 0.778 57.265 56.400 0.145 0.000 0.845 70 E CB 0.237 30.031 29.700 0.156 0.000 0.782 70 E HN 0.672 nan 8.360 nan 0.000 0.491 71 G N 0.222 109.064 108.800 0.070 0.000 2.798 71 G HA2 0.362 4.322 3.960 -0.000 0.000 0.286 71 G HA3 0.362 4.322 3.960 -0.000 0.000 0.286 71 G C -1.158 173.769 174.900 0.045 0.000 1.389 71 G CA -0.872 44.255 45.100 0.045 0.000 0.894 71 G HN -0.139 nan 8.290 nan 0.000 0.488 72 K N -0.552 119.870 120.400 0.037 0.000 2.485 72 K HA 0.342 4.662 4.320 -0.000 0.000 0.277 72 K C -0.617 176.001 176.600 0.030 0.000 0.990 72 K CA 0.140 56.446 56.287 0.031 0.000 0.994 72 K CB 1.195 33.711 32.500 0.027 0.000 0.906 72 K HN 0.117 nan 8.250 nan 0.000 0.488 73 V N 3.463 123.389 119.914 0.020 0.000 2.531 73 V HA 0.215 4.335 4.120 -0.000 0.000 0.301 73 V C -0.361 175.727 176.094 -0.010 0.000 1.034 73 V CA -0.870 61.444 62.300 0.022 0.000 0.865 73 V CB 1.685 33.542 31.823 0.057 0.000 0.995 73 V HN 0.646 nan 8.190 nan 0.000 0.424 74 K N 5.076 125.464 120.400 -0.020 0.000 2.211 74 K HA 0.547 4.867 4.320 -0.000 0.000 0.275 74 K C -1.007 175.516 176.600 -0.129 0.000 1.024 74 K CA -0.621 55.629 56.287 -0.062 0.000 0.887 74 K CB 0.903 33.379 32.500 -0.040 0.000 1.084 74 K HN 0.481 nan 8.250 nan 0.000 0.463 75 I N 6.261 126.721 120.570 -0.184 0.000 2.336 75 I HA 0.314 4.484 4.170 -0.000 0.000 0.292 75 I C -0.443 175.507 176.117 -0.278 0.000 0.991 75 I CA -0.721 60.381 61.300 -0.329 0.000 1.227 75 I CB 0.743 38.572 38.000 -0.285 0.000 1.366 75 I HN 0.554 nan 8.210 nan 0.000 0.466 76 L N 6.704 127.737 121.223 -0.317 0.000 2.350 76 L HA 0.762 5.102 4.340 -0.000 0.000 0.260 76 L C -0.144 176.555 176.870 -0.286 0.000 1.015 76 L CA -0.882 53.810 54.840 -0.247 0.000 0.821 76 L CB 1.983 43.950 42.059 -0.154 0.000 1.370 76 L HN 0.426 nan 8.230 nan 0.000 0.416 77 V N -2.507 117.223 119.914 -0.307 0.000 2.960 77 V HA 0.842 4.962 4.120 -0.000 0.000 0.315 77 V C -0.857 175.089 176.094 -0.247 0.000 1.087 77 V CA -0.534 61.562 62.300 -0.341 0.000 0.982 77 V CB 2.031 33.370 31.823 -0.806 0.000 1.039 77 V HN 0.829 nan 8.190 nan 0.000 0.437 78 E N 1.413 121.614 120.200 0.002 0.000 2.356 78 E HA 0.366 4.716 4.350 -0.000 0.000 0.275 78 E C -1.475 175.313 176.600 0.313 0.000 0.904 78 E CA -0.787 55.666 56.400 0.087 0.000 0.757 78 E CB 2.422 32.203 29.700 0.135 0.000 1.232 78 E HN 0.773 nan 8.360 nan 0.000 0.442 79 N N 1.229 120.164 118.700 0.391 0.000 2.457 79 N HA 0.103 4.843 4.740 -0.000 0.000 0.250 79 N C 0.036 175.688 175.510 0.238 0.000 0.982 79 N CA 0.026 53.291 53.050 0.358 0.000 0.941 79 N CB 1.370 40.103 38.487 0.411 0.000 1.120 79 N HN 0.308 nan 8.380 nan 0.000 0.505 80 S N 2.733 118.546 115.700 0.188 0.000 2.370 80 S HA -0.104 4.366 4.470 -0.000 0.000 0.226 80 S C 1.386 176.083 174.600 0.163 0.000 1.033 80 S CA 0.963 59.278 58.200 0.192 0.000 1.011 80 S CB 0.115 63.419 63.200 0.173 0.000 0.852 80 S HN 0.628 nan 8.310 nan 0.000 0.457 81 E N 1.354 121.628 120.200 0.124 0.000 2.107 81 E HA 0.032 4.382 4.350 -0.000 0.000 0.191 81 E C 2.024 178.678 176.600 0.090 0.000 0.982 81 E CA 0.992 57.448 56.400 0.093 0.000 0.809 81 E CB -0.343 29.393 29.700 0.060 0.000 0.756 81 E HN 0.502 nan 8.360 nan 0.000 0.459 82 A N 1.107 123.992 122.820 0.108 0.000 2.251 82 A HA -0.043 4.277 4.320 -0.000 0.000 0.209 82 A C 0.370 178.028 177.584 0.122 0.000 1.187 82 A CA 0.540 52.640 52.037 0.106 0.000 0.823 82 A CB -0.105 18.964 19.000 0.115 0.000 0.846 82 A HN 0.126 nan 8.150 nan 0.000 0.486 83 D N -0.124 120.358 120.400 0.136 0.000 2.704 83 D HA -0.192 4.448 4.640 -0.000 0.000 0.232 83 D C -0.056 176.323 176.300 0.132 0.000 1.183 83 D CA 1.466 55.543 54.000 0.129 0.000 0.647 83 D CB -1.168 39.686 40.800 0.090 0.000 1.013 83 D HN 0.756 nan 8.370 nan 0.000 0.415 84 E N -0.633 119.678 120.200 0.185 0.000 2.256 84 E HA 0.684 5.034 4.350 -0.000 0.000 0.268 84 E C -1.155 175.542 176.600 0.162 0.000 0.877 84 E CA -0.791 55.730 56.400 0.202 0.000 0.757 84 E CB 1.358 31.237 29.700 0.299 0.000 1.183 84 E HN 0.233 nan 8.360 nan 0.000 0.418 85 A N 3.633 126.486 122.820 0.055 0.000 2.311 85 A HA 0.780 5.100 4.320 -0.000 0.000 0.334 85 A C -1.534 175.963 177.584 -0.145 0.000 1.139 85 A CA -0.583 51.410 52.037 -0.073 0.000 0.830 85 A CB 0.768 19.755 19.000 -0.022 0.000 1.234 85 A HN 0.589 nan 8.150 nan 0.000 0.483 86 F N 0.407 120.057 119.950 -0.501 0.000 2.585 86 F HA 0.396 4.923 4.527 0.000 0.000 0.319 86 F C -0.232 175.367 175.800 -0.334 0.000 1.165 86 F CA -0.299 57.409 58.000 -0.487 0.000 0.949 86 F CB 1.532 39.941 39.000 -0.985 0.000 1.218 86 F HN 0.717 nan 8.300 nan 0.000 0.453 87 E N 4.727 124.481 120.200 -0.744 0.000 2.290 87 E HA 0.261 4.611 4.350 -0.000 0.000 0.277 87 E C -0.314 175.969 176.600 -0.528 0.000 1.035 87 E CA -0.187 55.907 56.400 -0.511 0.000 0.873 87 E CB 1.350 30.821 29.700 -0.382 0.000 1.029 87 E HN 0.700 nan 8.360 nan 0.000 0.419 88 V N 3.751 123.529 119.914 -0.227 0.000 2.426 88 V HA 0.057 4.177 4.120 -0.000 0.000 0.242 88 V C 0.573 176.621 176.094 -0.077 0.000 1.036 88 V CA 1.083 63.340 62.300 -0.072 0.000 1.044 88 V CB -0.035 31.753 31.823 -0.057 0.000 0.688 88 V HN 0.775 nan 8.190 nan 0.000 0.462 89 E N -1.977 118.162 120.200 -0.103 0.000 2.396 89 E HA 0.385 4.735 4.350 -0.000 0.000 0.280 89 E C -1.271 175.277 176.600 -0.086 0.000 1.065 89 E CA -0.326 56.030 56.400 -0.074 0.000 0.831 89 E CB 1.931 31.608 29.700 -0.039 0.000 1.272 89 E HN 0.096 nan 8.360 nan 0.000 0.443 90 T N 2.759 117.272 114.554 -0.068 0.000 2.797 90 T HA 0.602 4.952 4.350 -0.000 0.000 0.279 90 T C -0.411 174.255 174.700 -0.056 0.000 0.991 90 T CA -0.439 61.626 62.100 -0.058 0.000 0.979 90 T CB 0.319 69.161 68.868 -0.044 0.000 0.943 90 T HN 0.310 nan 8.240 nan 0.000 0.444 91 I N 2.325 122.855 120.570 -0.067 0.000 2.404 91 I HA 0.323 4.493 4.170 -0.000 0.000 0.293 91 I C 0.605 176.709 176.117 -0.021 0.000 0.992 91 I CA -0.703 60.541 61.300 -0.093 0.000 1.149 91 I CB 1.868 39.715 38.000 -0.254 0.000 1.315 91 I HN 0.530 nan 8.210 nan 0.000 0.446 92 S N 6.633 122.343 115.700 0.016 0.000 2.593 92 S HA 0.247 4.717 4.470 -0.000 0.000 0.269 92 S C -2.266 172.368 174.600 0.056 0.000 1.334 92 S CA -0.829 57.393 58.200 0.037 0.000 1.015 92 S CB 0.319 63.544 63.200 0.042 0.000 0.912 92 S HN 0.383 nan 8.310 nan 0.000 0.541 93 P HA 0.170 nan 4.420 nan 0.000 0.267 93 P C -0.883 176.449 177.300 0.054 0.000 1.200 93 P CA 0.025 63.157 63.100 0.054 0.000 0.772 93 P CB 0.537 32.261 31.700 0.041 0.000 0.855 94 S N 0.856 116.583 115.700 0.046 0.000 2.572 94 S HA 0.297 4.767 4.470 -0.000 0.000 0.274 94 S C 0.108 174.674 174.600 -0.056 0.000 1.150 94 S CA -0.628 57.580 58.200 0.013 0.000 0.944 94 S CB 0.609 63.839 63.200 0.049 0.000 1.071 94 S HN 0.458 nan 8.310 nan 0.000 0.479 95 D N 2.715 123.066 120.400 -0.081 0.000 2.340 95 D HA 0.151 4.791 4.640 -0.000 0.000 0.220 95 D C 0.268 176.436 176.300 -0.220 0.000 1.039 95 D CA 0.434 54.341 54.000 -0.154 0.000 0.866 95 D CB 0.211 40.946 40.800 -0.107 0.000 0.913 95 D HN 0.565 nan 8.370 nan 0.000 0.523 96 E N -0.849 119.249 120.200 -0.171 0.000 2.277 96 E HA 0.261 4.611 4.350 -0.000 0.000 0.266 96 E C -0.952 175.554 176.600 -0.157 0.000 0.901 96 E CA -1.040 55.269 56.400 -0.151 0.000 0.782 96 E CB 1.409 31.071 29.700 -0.063 0.000 1.228 96 E HN 0.013 nan 8.360 nan 0.000 0.424 97 Y N 0.611 120.864 120.300 -0.079 0.000 2.620 97 Y HA 0.112 4.662 4.550 0.000 0.000 0.330 97 Y C 0.177 176.034 175.900 -0.071 0.000 1.186 97 Y CA 0.148 58.224 58.100 -0.039 0.000 1.467 97 Y CB 0.512 38.949 38.460 -0.038 0.000 1.262 97 Y HN 0.108 nan 8.280 nan 0.000 0.550 98 V N 3.002 122.954 119.914 0.063 0.000 2.656 98 V HA 0.314 4.434 4.120 -0.000 0.000 0.307 98 V C -0.220 175.647 176.094 -0.379 0.000 1.051 98 V CA -1.099 61.064 62.300 -0.228 0.000 0.893 98 V CB 2.228 33.813 31.823 -0.396 0.000 0.999 98 V HN 0.723 nan 8.190 nan 0.000 0.426 99 T N 4.445 118.739 114.554 -0.433 0.000 2.749 99 T HA 0.537 4.887 4.350 -0.000 0.000 0.295 99 T C -0.847 173.425 174.700 -0.713 0.000 0.936 99 T CA 0.162 62.006 62.100 -0.425 0.000 1.060 99 T CB 0.005 68.715 68.868 -0.263 0.000 0.904 99 T HN 0.413 nan 8.240 nan 0.000 0.500 100 Y N 2.343 122.339 120.300 -0.506 0.000 2.387 100 Y HA 0.623 5.173 4.550 -0.000 0.000 0.336 100 Y C 0.326 175.859 175.900 -0.611 0.000 1.067 100 Y CA -1.303 56.448 58.100 -0.582 0.000 1.114 100 Y CB 1.156 39.110 38.460 -0.844 0.000 1.208 100 Y HN 0.466 nan 8.280 nan 0.000 0.458 101 I N 4.993 125.391 120.570 -0.286 0.000 2.468 101 I HA 0.355 4.525 4.170 -0.000 0.000 0.284 101 I C -1.301 174.721 176.117 -0.158 0.000 1.038 101 I CA -0.369 60.724 61.300 -0.345 0.000 1.083 101 I CB 1.135 38.861 38.000 -0.457 0.000 1.223 101 I HN 0.355 nan 8.210 nan 0.000 0.443 102 L N 4.920 126.090 121.223 -0.088 0.000 2.362 102 L HA 0.510 4.850 4.340 -0.000 0.000 0.275 102 L C -0.533 176.360 176.870 0.039 0.000 0.998 102 L CA -0.934 53.910 54.840 0.006 0.000 0.820 102 L CB 1.833 43.927 42.059 0.058 0.000 1.270 102 L HN 0.436 nan 8.230 nan 0.000 0.415 103 D N 2.202 122.634 120.400 0.053 0.000 2.424 103 D HA 0.140 4.780 4.640 -0.000 0.000 0.244 103 D C -0.338 176.022 176.300 0.100 0.000 1.134 103 D CA 0.092 54.139 54.000 0.079 0.000 0.881 103 D CB 2.433 43.280 40.800 0.078 0.000 1.191 103 D HN 0.062 nan 8.370 nan 0.000 0.445 104 V N 3.631 123.612 119.914 0.112 0.000 2.304 104 V HA 0.047 4.167 4.120 -0.000 0.000 0.269 104 V C 0.711 176.854 176.094 0.082 0.000 1.036 104 V CA -0.432 61.925 62.300 0.095 0.000 0.840 104 V CB 1.210 33.066 31.823 0.054 0.000 1.036 104 V HN 0.404 nan 8.190 nan 0.000 0.466 105 D N 2.805 123.250 120.400 0.075 0.000 2.339 105 D HA 0.054 4.694 4.640 -0.000 0.000 0.217 105 D C 0.592 176.707 176.300 -0.308 0.000 1.050 105 D CA 0.091 54.094 54.000 0.005 0.000 0.856 105 D CB 0.238 41.146 40.800 0.180 0.000 0.922 105 D HN 0.416 nan 8.370 nan 0.000 0.518 106 F N 3.324 122.677 119.950 -0.995 0.000 2.623 106 F HA -0.076 4.451 4.527 0.000 0.000 0.383 106 F C 1.431 176.990 175.800 -0.402 0.000 1.077 106 F CA -0.686 56.631 58.000 -1.139 0.000 1.268 106 F CB 0.781 39.273 39.000 -0.848 0.000 1.053 106 F HN -0.098 nan 8.300 nan 0.000 0.571 107 D N 4.394 124.473 120.400 -0.533 0.000 2.348 107 D HA -0.016 4.624 4.640 -0.000 0.000 0.211 107 D C 0.323 176.316 176.300 -0.511 0.000 0.998 107 D CA 0.583 54.349 54.000 -0.391 0.000 0.873 107 D CB -0.146 40.518 40.800 -0.226 0.000 0.925 107 D HN 0.398 nan 8.370 nan 0.000 0.524 108 L N 0.250 120.855 121.223 -1.031 0.000 2.334 108 L HA 0.445 4.785 4.340 -0.000 0.000 0.270 108 L C -2.274 174.367 176.870 -0.382 0.000 1.018 108 L CA -2.426 51.982 54.840 -0.720 0.000 0.811 108 L CB 1.444 43.020 42.059 -0.806 0.000 1.271 108 L HN -0.329 nan 8.230 nan 0.000 0.443 109 P HA 0.019 nan 4.420 nan 0.000 0.268 109 P C -1.194 176.265 177.300 0.265 0.000 1.208 109 P CA 0.215 63.326 63.100 0.019 0.000 0.777 109 P CB 0.227 31.893 31.700 -0.058 0.000 0.875 110 F N -0.290 119.785 119.950 0.209 0.000 2.540 110 F HA 0.532 5.059 4.527 0.000 0.000 0.317 110 F C 0.360 176.271 175.800 0.185 0.000 1.104 110 F CA -0.928 57.230 58.000 0.263 0.000 0.913 110 F CB 1.476 40.664 39.000 0.314 0.000 1.170 110 F HN 0.251 nan 8.300 nan 0.000 0.450 111 D N 1.196 121.740 120.400 0.239 0.000 2.469 111 D HA 0.168 4.808 4.640 -0.000 0.000 0.213 111 D C -0.114 176.285 176.300 0.164 0.000 1.135 111 D CA -0.120 53.931 54.000 0.085 0.000 0.834 111 D CB 0.454 41.209 40.800 -0.076 0.000 1.009 111 D HN 0.598 nan 8.370 nan 0.000 0.507 112 R N 0.342 121.018 120.500 0.292 0.000 2.686 112 R HA 0.689 5.029 4.340 -0.000 0.000 0.286 112 R C -0.745 175.721 176.300 0.276 0.000 0.969 112 R CA -0.660 55.586 56.100 0.243 0.000 0.898 112 R CB 2.605 33.006 30.300 0.168 0.000 1.183 112 R HN -0.054 nan 8.270 nan 0.000 0.456 113 I N 2.003 122.702 120.570 0.216 0.000 2.436 113 I HA 0.301 4.471 4.170 -0.000 0.000 0.289 113 I C -0.950 175.128 176.117 -0.066 0.000 1.010 113 I CA -0.798 60.521 61.300 0.031 0.000 1.098 113 I CB 2.055 40.103 38.000 0.080 0.000 1.266 113 I HN 0.404 nan 8.210 nan 0.000 0.434 114 D N 6.050 126.295 120.400 -0.259 0.000 2.248 114 D HA 0.503 5.143 4.640 -0.000 0.000 0.246 114 D C -1.030 174.958 176.300 -0.520 0.000 1.027 114 D CA -0.057 53.808 54.000 -0.224 0.000 0.853 114 D CB 1.850 42.582 40.800 -0.114 0.000 1.243 114 D HN 0.108 nan 8.370 nan 0.000 0.462 115 F N 1.138 120.982 119.950 -0.177 0.000 2.445 115 F HA 0.294 4.821 4.527 -0.000 0.000 0.348 115 F C 0.413 176.095 175.800 -0.196 0.000 1.125 115 F CA -0.818 57.066 58.000 -0.193 0.000 0.983 115 F CB 1.685 40.562 39.000 -0.206 0.000 1.198 115 F HN 0.043 nan 8.300 nan 0.000 0.436 116 Q N 2.037 121.820 119.800 -0.029 0.000 2.312 116 Q HA 0.254 4.594 4.340 -0.000 0.000 0.263 116 Q C -1.078 174.921 176.000 -0.002 0.000 0.995 116 Q CA -0.924 54.846 55.803 -0.054 0.000 0.853 116 Q CB 1.747 30.490 28.738 0.008 0.000 1.300 116 Q HN 0.552 nan 8.270 nan 0.000 0.448 117 D N 3.075 123.467 120.400 -0.013 0.000 2.441 117 D HA 0.137 4.777 4.640 -0.000 0.000 0.243 117 D C 0.597 176.958 176.300 0.100 0.000 1.257 117 D CA 0.380 54.386 54.000 0.010 0.000 1.027 117 D CB 0.530 41.302 40.800 -0.046 0.000 1.084 117 D HN 0.647 nan 8.370 nan 0.000 0.514 118 A N 4.926 127.806 122.820 0.100 0.000 1.908 118 A HA -0.082 4.238 4.320 -0.000 0.000 0.218 118 A C -0.326 177.399 177.584 0.235 0.000 1.181 118 A CA 0.800 52.929 52.037 0.154 0.000 0.627 118 A CB -1.047 17.997 19.000 0.073 0.000 0.818 118 A HN 0.511 nan 8.150 nan 0.000 0.445 119 P HA 0.137 nan 4.420 nan 0.000 0.231 119 P C 0.956 178.286 177.300 0.050 0.000 1.168 119 P CA 1.188 64.370 63.100 0.137 0.000 0.779 119 P CB -0.070 31.662 31.700 0.054 0.000 0.844 120 G N 0.056 108.783 108.800 -0.122 0.000 2.160 120 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.251 120 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.251 120 G C 0.651 175.334 174.900 -0.361 0.000 1.008 120 G CA 0.089 44.828 45.100 -0.603 0.000 0.724 120 G HN 0.301 nan 8.290 nan 0.000 0.514 121 N N 0.244 118.841 118.700 -0.173 0.000 2.203 121 N HA 0.334 5.074 4.740 -0.000 0.000 0.207 121 N C 1.673 177.126 175.510 -0.095 0.000 1.130 121 N CA 1.068 54.048 53.050 -0.116 0.000 0.861 121 N CB 0.484 38.934 38.487 -0.062 0.000 1.005 121 N HN 1.442 nan 8.380 nan 0.000 0.507 122 G N 1.005 109.739 108.800 -0.109 0.000 2.143 122 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.249 122 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.249 122 G C -0.480 174.366 174.900 -0.090 0.000 0.981 122 G CA -0.302 44.737 45.100 -0.102 0.000 0.665 122 G HN 0.243 nan 8.290 nan 0.000 0.528 123 D N 0.621 120.981 120.400 -0.066 0.000 2.493 123 D HA 0.177 4.817 4.640 -0.000 0.000 0.240 123 D C 1.244 177.489 176.300 -0.092 0.000 1.142 123 D CA 0.435 54.410 54.000 -0.042 0.000 0.872 123 D CB 0.582 41.382 40.800 -0.000 0.000 1.173 123 D HN 0.423 nan 8.370 nan 0.000 0.467 124 R N 1.659 122.080 120.500 -0.131 0.000 2.560 124 R HA 0.584 4.924 4.340 -0.000 0.000 0.270 124 R C 0.049 176.146 176.300 -0.338 0.000 1.074 124 R CA -0.475 55.388 56.100 -0.397 0.000 1.140 124 R CB 0.915 30.758 30.300 -0.761 0.000 1.073 124 R HN 0.382 nan 8.270 nan 0.000 0.527 125 I N 0.794 121.063 120.570 -0.501 0.000 2.582 125 I HA 0.348 4.518 4.170 -0.000 0.000 0.292 125 I C -0.740 175.210 176.117 -0.279 0.000 1.066 125 I CA -0.627 60.570 61.300 -0.171 0.000 1.053 125 I CB 2.016 39.941 38.000 -0.126 0.000 1.241 125 I HN 0.338 nan 8.210 nan 0.000 0.421 126 W N 6.750 128.004 121.300 -0.076 0.000 2.656 126 W HA 0.667 5.327 4.660 -0.000 0.000 0.327 126 W C -0.897 175.678 176.519 0.095 0.000 1.041 126 W CA -0.591 56.755 57.345 0.002 0.000 1.229 126 W CB 2.161 31.621 29.460 -0.001 0.000 1.397 126 W HN 0.193 nan 8.180 nan 0.000 0.479 127 I N 2.926 123.673 120.570 0.295 0.000 2.647 127 I HA 0.416 4.586 4.170 -0.000 0.000 0.295 127 I C -0.304 176.038 176.117 0.374 0.000 1.078 127 I CA -0.865 60.578 61.300 0.239 0.000 1.048 127 I CB 2.384 40.302 38.000 -0.136 0.000 1.239 127 I HN 0.189 nan 8.210 nan 0.000 0.421 128 K N 3.422 123.965 120.400 0.238 0.000 2.509 128 K HA 0.480 4.800 4.320 -0.000 0.000 0.266 128 K C -0.777 175.709 176.600 -0.190 0.000 0.987 128 K CA -1.029 55.310 56.287 0.087 0.000 0.868 128 K CB 1.610 34.108 32.500 -0.004 0.000 1.421 128 K HN 0.566 nan 8.250 nan 0.000 0.444 129 N N 1.102 119.595 118.700 -0.346 0.000 2.738 129 N HA -0.198 4.542 4.740 -0.000 0.000 0.249 129 N C -1.061 174.321 175.510 -0.213 0.000 1.047 129 N CA 0.431 53.342 53.050 -0.232 0.000 0.707 129 N CB -1.038 37.394 38.487 -0.092 0.000 0.937 129 N HN 0.412 nan 8.380 nan 0.000 0.545 130 L N 0.303 121.236 121.223 -0.483 0.000 2.313 130 L HA 0.466 4.806 4.340 -0.000 0.000 0.282 130 L C -0.325 176.516 176.870 -0.049 0.000 1.092 130 L CA -0.294 54.421 54.840 -0.209 0.000 0.831 130 L CB 1.336 43.144 42.059 -0.418 0.000 1.159 130 L HN 0.010 nan 8.230 nan 0.000 0.442 131 V N 4.876 124.867 119.914 0.127 0.000 2.841 131 V HA 0.395 4.515 4.120 -0.000 0.000 0.310 131 V C -0.564 175.708 176.094 0.297 0.000 1.090 131 V CA -0.796 61.646 62.300 0.238 0.000 0.930 131 V CB 1.613 33.656 31.823 0.366 0.000 1.014 131 V HN 0.795 nan 8.190 nan 0.000 0.425 132 H N 2.099 121.244 119.070 0.125 0.000 2.463 132 H HA 0.656 5.212 4.556 -0.000 0.000 0.332 132 H C -0.821 174.590 175.328 0.137 0.000 1.127 132 H CA -0.085 55.989 56.048 0.043 0.000 1.238 132 H CB 2.047 31.553 29.762 -0.428 0.000 1.478 132 H HN 0.705 nan 8.280 nan 0.000 0.499 133 S N 1.990 117.365 115.700 -0.542 0.000 2.513 133 S HA 0.123 4.593 4.470 -0.000 0.000 0.299 133 S C 1.125 175.219 174.600 -0.843 0.000 1.087 133 S CA -0.139 57.627 58.200 -0.724 0.000 1.012 133 S CB 1.170 63.981 63.200 -0.649 0.000 1.044 133 S HN 0.821 nan 8.310 nan 0.000 0.485 134 T N 1.810 116.090 114.554 -0.457 0.000 3.007 134 T HA 0.191 4.541 4.350 -0.000 0.000 0.270 134 T C 1.062 175.687 174.700 -0.125 0.000 1.107 134 T CA 0.596 62.612 62.100 -0.140 0.000 1.118 134 T CB -0.564 68.288 68.868 -0.028 0.000 0.889 134 T HN 0.689 nan 8.240 nan 0.000 0.506 135 G N 1.391 110.066 108.800 -0.209 0.000 2.543 135 G HA2 0.487 4.447 3.960 -0.000 0.000 0.290 135 G HA3 0.487 4.447 3.960 -0.000 0.000 0.290 135 G C -0.048 174.840 174.900 -0.020 0.000 1.310 135 G CA -0.294 44.746 45.100 -0.100 0.000 1.025 135 G HN 0.559 nan 8.290 nan 0.000 0.502 136 S N -1.227 114.493 115.700 0.033 0.000 2.614 136 S HA 0.457 4.927 4.470 -0.000 0.000 0.265 136 S C 1.673 176.354 174.600 0.135 0.000 1.303 136 S CA 0.278 58.522 58.200 0.073 0.000 1.000 136 S CB 1.389 64.625 63.200 0.060 0.000 0.935 136 S HN 1.276 nan 8.310 nan 0.000 0.551 137 A N 0.861 123.748 122.820 0.112 0.000 1.940 137 A HA -0.114 4.206 4.320 -0.000 0.000 0.219 137 A C 1.698 179.353 177.584 0.118 0.000 1.176 137 A CA 2.015 54.111 52.037 0.099 0.000 0.631 137 A CB -1.293 17.719 19.000 0.020 0.000 0.814 137 A HN 0.905 nan 8.150 nan 0.000 0.446 138 D N -0.281 120.173 120.400 0.090 0.000 2.144 138 D HA -0.075 4.565 4.640 -0.000 0.000 0.200 138 D C 0.839 177.196 176.300 0.096 0.000 0.978 138 D CA 1.197 55.243 54.000 0.077 0.000 0.833 138 D CB -0.092 40.740 40.800 0.054 0.000 0.961 138 D HN 0.335 nan 8.370 nan 0.000 0.470 139 D N -0.965 119.500 120.400 0.109 0.000 2.339 139 D HA -0.002 4.638 4.640 -0.000 0.000 0.217 139 D C -0.130 176.267 176.300 0.161 0.000 1.050 139 D CA -0.181 53.880 54.000 0.101 0.000 0.856 139 D CB -0.211 40.626 40.800 0.061 0.000 0.922 139 D HN 0.152 nan 8.370 nan 0.000 0.518 140 F N 1.525 121.520 119.950 0.074 0.000 2.571 140 F HA 0.027 4.554 4.527 0.000 0.000 0.384 140 F C 0.209 176.082 175.800 0.121 0.000 1.058 140 F CA -0.092 57.997 58.000 0.148 0.000 1.200 140 F CB 0.571 39.634 39.000 0.104 0.000 1.077 140 F HN -0.342 nan 8.300 nan 0.000 0.558 141 V N 5.986 125.905 119.914 0.008 0.000 2.318 141 V HA 0.086 4.206 4.120 -0.000 0.000 0.271 141 V C -0.288 175.631 176.094 -0.291 0.000 1.030 141 V CA -0.892 61.348 62.300 -0.099 0.000 0.844 141 V CB 0.986 32.721 31.823 -0.148 0.000 1.015 141 V HN 0.548 nan 8.190 nan 0.000 0.460 142 D N 7.868 128.293 120.400 0.043 0.000 2.363 142 D HA 0.159 4.799 4.640 -0.000 0.000 0.263 142 D C -0.723 175.524 176.300 -0.088 0.000 1.258 142 D CA -1.463 52.615 54.000 0.131 0.000 0.907 142 D CB 1.565 42.484 40.800 0.197 0.000 1.107 142 D HN 0.334 nan 8.370 nan 0.000 0.495 143 P HA 0.018 nan 4.420 nan 0.000 0.241 143 P C 0.523 177.785 177.300 -0.063 0.000 1.191 143 P CA 0.137 63.132 63.100 -0.175 0.000 0.771 143 P CB 0.427 31.985 31.700 -0.237 0.000 0.929 144 I N 0.000 120.564 120.570 -0.010 0.000 2.984 144 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 144 I CA 0.000 61.294 61.300 -0.009 0.000 1.566 144 I CB 0.000 38.001 38.000 0.002 0.000 1.214 144 I HN 0.000 nan 8.210 nan 0.000 0.494