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 3bji_1_D DATA FIRST_RESID 3 DATA SEQUENCE AIKCVVVGDG AVGKTCLLIS YTTNAFPGXY IPTVFDNYSA NVMXXXKPVN DATA SEQUENCE LGLWDTAGQE DYDRLRPLSY PQTDVFLICF SLVSPASFEN VRAKWYPEVR DATA SEQUENCE HHCPNTPIIL VGTKLDLRDD KXXXXXXKEK KLTPITYPQG LAMAKEIGAV DATA SEQUENCE KYLECSALTQ RGLKTVFDEA IRAV 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 3 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.613 177.584 0.049 0.000 1.274 3 A CA 0.000 52.065 52.037 0.046 0.000 0.836 3 A CB 0.000 19.028 19.000 0.047 0.000 0.831 4 I N 1.160 121.771 120.570 0.067 0.000 2.637 4 I HA 0.249 4.419 4.170 -0.000 0.000 0.285 4 I C -0.569 175.600 176.117 0.087 0.000 1.222 4 I CA -0.305 61.030 61.300 0.059 0.000 1.067 4 I CB 1.918 39.954 38.000 0.061 0.000 1.279 4 I HN 0.736 nan 8.210 nan 0.000 0.441 5 K N 5.981 126.407 120.400 0.042 0.000 2.276 5 K HA 0.424 4.744 4.320 -0.000 0.000 0.285 5 K C -1.028 175.537 176.600 -0.059 0.000 1.062 5 K CA -0.210 56.096 56.287 0.031 0.000 0.918 5 K CB 1.165 33.600 32.500 -0.108 0.000 1.055 5 K HN 0.608 nan 8.250 nan 0.000 0.477 6 C N 5.230 124.563 119.300 0.055 0.000 2.369 6 C HA 0.576 5.036 4.460 -0.000 0.000 0.322 6 C C -0.935 174.082 174.990 0.045 0.000 1.258 6 C CA -0.539 58.474 59.018 -0.008 0.000 1.487 6 C CB 0.430 28.227 27.740 0.094 0.000 2.165 6 C HN 0.586 nan 8.230 nan 0.000 0.483 7 V N 6.839 126.662 119.914 -0.151 0.000 2.417 7 V HA 0.456 4.576 4.120 -0.000 0.000 0.291 7 V C -0.127 176.032 176.094 0.109 0.000 1.024 7 V CA -0.447 61.855 62.300 0.002 0.000 0.861 7 V CB 1.707 33.467 31.823 -0.104 0.000 0.985 7 V HN 0.717 nan 8.190 nan 0.000 0.436 8 V N 6.269 126.272 119.914 0.148 0.000 2.350 8 V HA 0.552 4.672 4.120 -0.000 0.000 0.276 8 V C -0.048 176.064 176.094 0.030 0.000 1.028 8 V CA -0.310 62.026 62.300 0.060 0.000 0.860 8 V CB 1.454 33.288 31.823 0.018 0.000 0.990 8 V HN 0.749 nan 8.190 nan 0.000 0.453 9 V N 2.644 122.525 119.914 -0.056 0.000 2.962 9 V HA 1.152 5.272 4.120 -0.000 0.000 0.313 9 V C -0.116 175.642 176.094 -0.560 0.000 1.099 9 V CA 0.167 62.318 62.300 -0.248 0.000 0.971 9 V CB 1.708 33.427 31.823 -0.174 0.000 1.028 9 V HN 1.368 nan 8.190 nan 0.000 0.430 10 G N 1.905 110.098 108.800 -1.012 0.000 2.350 10 G HA2 0.296 4.256 3.960 -0.000 0.000 0.304 10 G HA3 0.296 4.256 3.960 -0.000 0.000 0.304 10 G C -1.345 173.192 174.900 -0.604 0.000 1.421 10 G CA -0.490 43.865 45.100 -1.241 0.000 0.934 10 G HN 1.095 nan 8.290 nan 0.000 0.632 11 D N 0.062 120.445 120.400 -0.028 0.000 2.836 11 D HA 0.373 5.013 4.640 -0.000 0.000 0.220 11 D C 1.382 177.738 176.300 0.093 0.000 1.094 11 D CA 2.095 56.249 54.000 0.256 0.000 0.820 11 D CB 0.549 41.514 40.800 0.276 0.000 1.171 11 D HN 0.818 nan 8.370 nan 0.000 0.507 12 G N 1.794 110.666 108.800 0.120 0.000 2.614 12 G HA2 0.341 4.301 3.960 -0.000 0.000 0.239 12 G HA3 0.341 4.301 3.960 -0.000 0.000 0.239 12 G C 0.477 175.414 174.900 0.062 0.000 1.240 12 G CA -0.172 44.971 45.100 0.071 0.000 0.842 12 G HN 1.035 nan 8.290 nan 0.000 0.584 13 A N -0.051 122.794 122.820 0.042 0.000 2.500 13 A HA -0.093 4.227 4.320 -0.000 0.000 0.296 13 A C 0.930 178.547 177.584 0.055 0.000 1.469 13 A CA 0.849 52.911 52.037 0.043 0.000 0.793 13 A CB -1.907 17.122 19.000 0.048 0.000 1.042 13 A HN 1.215 nan 8.150 nan 0.000 0.409 14 V N -0.972 118.973 119.914 0.053 0.000 3.441 14 V HA 0.423 4.543 4.120 -0.000 0.000 0.300 14 V C 1.607 177.705 176.094 0.005 0.000 1.091 14 V CA 0.557 62.877 62.300 0.033 0.000 1.099 14 V CB 1.385 33.212 31.823 0.006 0.000 1.138 14 V HN 1.070 nan 8.190 nan 0.000 0.471 15 G N 0.361 109.155 108.800 -0.010 0.000 4.126 15 G HA2 0.226 4.185 3.960 -0.000 0.000 0.282 15 G HA3 0.226 4.185 3.960 -0.000 0.000 0.282 15 G C 0.677 175.545 174.900 -0.053 0.000 1.221 15 G CA -0.363 44.724 45.100 -0.021 0.000 1.527 15 G HN 0.745 nan 8.290 nan 0.000 0.612 16 K N 0.101 120.461 120.400 -0.066 0.000 1.991 16 K HA -0.121 4.199 4.320 -0.000 0.000 0.212 16 K C 2.739 179.263 176.600 -0.127 0.000 1.049 16 K CA 2.142 58.373 56.287 -0.093 0.000 0.932 16 K CB -0.135 32.316 32.500 -0.083 0.000 0.717 16 K HN 0.327 nan 8.250 nan 0.000 0.441 17 T N 0.161 114.651 114.554 -0.106 0.000 2.721 17 T HA -0.266 4.084 4.350 -0.000 0.000 0.268 17 T C 2.101 176.689 174.700 -0.186 0.000 1.038 17 T CA 1.460 63.479 62.100 -0.135 0.000 1.145 17 T CB -0.687 68.142 68.868 -0.065 0.000 0.858 17 T HN 0.337 nan 8.240 nan 0.000 0.459 18 C N 0.647 119.866 119.300 -0.134 0.000 2.518 18 C HA 0.192 4.652 4.460 -0.000 0.000 0.279 18 C C 3.115 178.046 174.990 -0.098 0.000 1.279 18 C CA 0.688 59.627 59.018 -0.131 0.000 1.703 18 C CB -1.527 26.171 27.740 -0.070 0.000 2.072 18 C HN 0.622 nan 8.230 nan 0.000 0.487 19 L N 0.442 121.630 121.223 -0.060 0.000 2.010 19 L HA -0.163 4.177 4.340 -0.000 0.000 0.219 19 L C 2.412 179.270 176.870 -0.019 0.000 1.077 19 L CA 2.797 57.635 54.840 -0.004 0.000 0.773 19 L CB -1.785 40.262 42.059 -0.020 0.000 0.892 19 L HN 0.554 nan 8.230 nan 0.000 0.436 20 L N -1.302 119.802 121.223 -0.199 0.000 2.083 20 L HA -0.212 4.128 4.340 -0.000 0.000 0.209 20 L C 2.663 179.290 176.870 -0.405 0.000 1.083 20 L CA 1.609 56.169 54.840 -0.467 0.000 0.752 20 L CB -0.393 40.978 42.059 -1.146 0.000 0.899 20 L HN 0.552 nan 8.230 nan 0.000 0.433 21 I N -1.641 118.762 120.570 -0.277 0.000 2.480 21 I HA -0.174 3.996 4.170 -0.000 0.000 0.251 21 I C 2.578 178.626 176.117 -0.115 0.000 1.124 21 I CA 0.410 61.626 61.300 -0.139 0.000 1.444 21 I CB -0.170 37.760 38.000 -0.117 0.000 1.098 21 I HN 0.105 nan 8.210 nan 0.000 0.428 22 S N 0.586 116.241 115.700 -0.074 0.000 2.377 22 S HA -0.292 4.178 4.470 -0.000 0.000 0.224 22 S C 1.966 176.573 174.600 0.012 0.000 1.042 22 S CA 2.029 60.239 58.200 0.017 0.000 1.086 22 S CB -0.565 62.702 63.200 0.112 0.000 0.995 22 S HN 0.426 nan 8.310 nan 0.000 0.428 23 Y N 2.440 122.668 120.300 -0.119 0.000 2.030 23 Y HA -0.265 4.285 4.550 -0.000 0.000 0.274 23 Y C 2.987 178.730 175.900 -0.261 0.000 1.153 23 Y CA 2.334 60.309 58.100 -0.208 0.000 1.115 23 Y CB -1.284 36.903 38.460 -0.455 0.000 0.969 23 Y HN 0.454 nan 8.280 nan 0.000 0.488 24 T N -4.178 110.120 114.554 -0.427 0.000 2.867 24 T HA -0.147 4.203 4.350 -0.000 0.000 0.268 24 T C 1.914 176.403 174.700 -0.351 0.000 1.057 24 T CA 1.765 63.522 62.100 -0.571 0.000 1.136 24 T CB -1.005 67.380 68.868 -0.806 0.000 0.874 24 T HN 0.359 nan 8.240 nan 0.000 0.466 25 T N 1.248 115.668 114.554 -0.222 0.000 3.067 25 T HA 0.158 4.508 4.350 -0.000 0.000 0.261 25 T C 1.366 176.000 174.700 -0.110 0.000 1.110 25 T CA 1.416 63.438 62.100 -0.130 0.000 1.113 25 T CB -1.244 67.570 68.868 -0.091 0.000 0.917 25 T HN 0.918 nan 8.240 nan 0.000 0.499 26 N N -0.168 118.451 118.700 -0.136 0.000 2.776 26 N HA 0.097 4.837 4.740 -0.000 0.000 0.249 26 N C 0.040 175.534 175.510 -0.026 0.000 1.111 26 N CA 1.088 54.081 53.050 -0.095 0.000 0.711 26 N CB -2.167 36.257 38.487 -0.105 0.000 1.065 26 N HN 1.071 nan 8.380 nan 0.000 0.556 27 A N -1.835 120.985 122.820 0.001 0.000 2.581 27 A HA 0.696 5.016 4.320 -0.000 0.000 0.294 27 A C -0.829 176.809 177.584 0.090 0.000 1.035 27 A CA -0.252 51.814 52.037 0.050 0.000 0.684 27 A CB 0.219 19.235 19.000 0.027 0.000 1.282 27 A HN 1.631 nan 8.150 nan 0.000 0.417 28 F N 2.634 122.576 119.950 -0.014 0.000 2.384 28 F HA 0.649 5.176 4.527 -0.000 0.000 0.338 28 F C -0.945 174.848 175.800 -0.011 0.000 1.103 28 F CA -1.133 56.858 58.000 -0.014 0.000 1.157 28 F CB 1.695 40.690 39.000 -0.008 0.000 1.167 28 F HN 0.452 nan 8.300 nan 0.000 0.529 29 P HA 0.220 nan 4.420 nan 0.000 0.236 29 P C 0.495 177.751 177.300 -0.073 0.000 1.174 29 P CA 0.263 63.262 63.100 -0.170 0.000 0.840 29 P CB 0.097 31.656 31.700 -0.234 0.000 0.947 33 I N 8.931 129.150 120.570 -0.585 0.000 2.297 33 I HA 0.391 4.561 4.170 -0.000 0.000 0.291 33 I C -2.051 173.610 176.117 -0.760 0.000 1.033 33 I CA -1.756 59.201 61.300 -0.571 0.000 1.253 33 I CB 0.917 38.678 38.000 -0.398 0.000 1.396 33 I HN 0.442 nan 8.210 nan 0.000 0.476 34 P HA 0.092 nan 4.420 nan 0.000 0.268 34 P C 0.571 177.730 177.300 -0.236 0.000 1.208 34 P CA -0.081 62.779 63.100 -0.399 0.000 0.777 34 P CB 0.637 32.246 31.700 -0.152 0.000 0.875 35 T N -0.089 114.394 114.554 -0.119 0.000 2.770 35 T HA 0.022 4.372 4.350 -0.000 0.000 0.258 35 T C 0.772 175.485 174.700 0.022 0.000 1.039 35 T CA 0.671 62.753 62.100 -0.029 0.000 1.143 35 T CB -0.055 68.831 68.868 0.030 0.000 0.866 35 T HN 0.136 nan 8.240 nan 0.000 0.428 36 V N 2.552 122.489 119.914 0.039 0.000 2.530 36 V HA 0.367 4.487 4.120 -0.000 0.000 0.282 36 V C -0.706 175.452 176.094 0.107 0.000 1.048 36 V CA -0.566 61.773 62.300 0.064 0.000 0.997 36 V CB 0.483 32.326 31.823 0.034 0.000 0.987 36 V HN 0.400 nan 8.190 nan 0.000 0.477 37 F N 4.212 124.143 119.950 -0.031 0.000 2.500 37 F HA 0.489 5.016 4.527 -0.000 0.000 0.349 37 F C 0.142 175.922 175.800 -0.033 0.000 1.127 37 F CA -0.915 57.061 58.000 -0.039 0.000 0.998 37 F CB 0.784 39.755 39.000 -0.047 0.000 1.237 37 F HN 0.495 nan 8.300 nan 0.000 0.439 38 D N 3.669 123.762 120.400 -0.512 0.000 2.400 38 D HA -0.012 4.628 4.640 -0.000 0.000 0.238 38 D C -0.089 175.833 176.300 -0.629 0.000 1.157 38 D CA 0.415 54.146 54.000 -0.448 0.000 0.889 38 D CB 0.537 41.133 40.800 -0.339 0.000 1.199 38 D HN 0.447 nan 8.370 nan 0.000 0.436 39 N N 0.926 119.365 118.700 -0.436 0.000 2.359 39 N HA -0.104 4.636 4.740 -0.000 0.000 0.261 39 N C -0.766 174.525 175.510 -0.365 0.000 1.267 39 N CA 0.481 53.228 53.050 -0.505 0.000 0.864 39 N CB -0.108 37.921 38.487 -0.763 0.000 1.063 39 N HN 0.332 nan 8.380 nan 0.000 0.474 40 Y N 1.220 121.308 120.300 -0.353 0.000 2.334 40 Y HA 0.279 4.829 4.550 -0.000 0.000 0.336 40 Y C -0.152 175.690 175.900 -0.095 0.000 0.960 40 Y CA -0.549 57.414 58.100 -0.227 0.000 1.164 40 Y CB 1.102 39.520 38.460 -0.070 0.000 1.155 40 Y HN 0.350 nan 8.280 nan 0.000 0.478 41 S N 4.970 120.445 115.700 -0.375 0.000 2.461 41 S HA 0.870 5.340 4.470 -0.000 0.000 0.322 41 S C -0.768 173.665 174.600 -0.278 0.000 1.063 41 S CA -0.257 57.816 58.200 -0.210 0.000 1.120 41 S CB -0.216 62.883 63.200 -0.168 0.000 0.968 41 S HN 0.840 nan 8.310 nan 0.000 0.467 42 A N 4.628 127.385 122.820 -0.104 0.000 2.485 42 A HA 0.740 5.060 4.320 -0.000 0.000 0.292 42 A C -0.877 176.713 177.584 0.009 0.000 1.147 42 A CA -1.011 50.987 52.037 -0.065 0.000 0.750 42 A CB 1.174 20.235 19.000 0.101 0.000 1.331 42 A HN 0.765 nan 8.150 nan 0.000 0.419 43 N N -1.263 117.441 118.700 0.007 0.000 2.392 43 N HA 0.616 5.356 4.740 -0.000 0.000 0.283 43 N C -0.500 175.034 175.510 0.039 0.000 1.003 43 N CA -0.020 53.044 53.050 0.022 0.000 0.892 43 N CB 1.891 40.379 38.487 0.002 0.000 1.193 43 N HN 0.913 nan 8.380 nan 0.000 0.487 44 V N -0.540 119.409 119.914 0.058 0.000 3.167 44 V HA 0.952 5.072 4.120 -0.000 0.000 0.310 44 V C -0.333 175.797 176.094 0.061 0.000 1.207 44 V CA -0.848 61.492 62.300 0.067 0.000 1.059 44 V CB 1.603 33.496 31.823 0.118 0.000 1.079 44 V HN 0.631 nan 8.190 nan 0.000 0.446 50 P HA 0.419 nan 4.420 nan 0.000 0.291 50 P C -0.131 177.188 177.300 0.032 0.000 1.378 50 P CA -0.604 62.513 63.100 0.028 0.000 0.853 50 P CB 1.188 32.900 31.700 0.020 0.000 1.002 51 V N 1.092 121.032 119.914 0.042 0.000 2.612 51 V HA 0.568 4.688 4.120 -0.000 0.000 0.301 51 V C -0.081 176.042 176.094 0.049 0.000 1.046 51 V CA -0.847 61.481 62.300 0.047 0.000 0.946 51 V CB 1.853 33.712 31.823 0.060 0.000 1.003 51 V HN 0.336 nan 8.190 nan 0.000 0.459 52 N N 3.637 122.364 118.700 0.045 0.000 2.469 52 N HA 0.349 5.089 4.740 -0.000 0.000 0.239 52 N C -1.020 174.531 175.510 0.068 0.000 1.053 52 N CA -0.226 52.850 53.050 0.043 0.000 0.937 52 N CB 0.808 39.313 38.487 0.030 0.000 1.163 52 N HN 0.822 nan 8.380 nan 0.000 0.509 53 L N 2.837 124.113 121.223 0.088 0.000 2.282 53 L HA 0.704 5.044 4.340 -0.000 0.000 0.288 53 L C 0.279 177.243 176.870 0.156 0.000 1.033 53 L CA -0.533 54.386 54.840 0.132 0.000 0.807 53 L CB 1.368 43.526 42.059 0.166 0.000 1.209 53 L HN 0.475 nan 8.230 nan 0.000 0.423 54 G N 6.066 114.982 108.800 0.194 0.000 2.416 54 G HA2 0.623 4.583 3.960 -0.000 0.000 0.324 54 G HA3 0.623 4.583 3.960 -0.000 0.000 0.324 54 G C -1.377 173.733 174.900 0.351 0.000 1.194 54 G CA -0.545 44.703 45.100 0.247 0.000 0.922 54 G HN 0.583 nan 8.290 nan 0.000 0.467 55 L N 1.020 122.451 121.223 0.346 0.000 2.362 55 L HA 0.596 4.936 4.340 -0.000 0.000 0.271 55 L C -1.286 175.810 176.870 0.378 0.000 1.002 55 L CA -0.864 54.233 54.840 0.427 0.000 0.818 55 L CB 2.558 44.850 42.059 0.387 0.000 1.298 55 L HN 0.490 nan 8.230 nan 0.000 0.420 56 W N 1.354 122.793 121.300 0.231 0.000 2.619 56 W HA 0.333 4.993 4.660 -0.000 0.000 0.327 56 W C -0.114 176.516 176.519 0.186 0.000 1.027 56 W CA -0.408 57.066 57.345 0.215 0.000 1.233 56 W CB 1.418 30.961 29.460 0.138 0.000 1.370 56 W HN 0.308 nan 8.180 nan 0.000 0.453 57 D N 0.717 121.355 120.400 0.396 0.000 2.344 57 D HA 0.282 4.922 4.640 -0.000 0.000 0.244 57 D C 0.920 177.372 176.300 0.254 0.000 1.134 57 D CA 0.233 54.379 54.000 0.242 0.000 0.930 57 D CB 1.356 42.302 40.800 0.243 0.000 1.175 57 D HN 0.369 nan 8.370 nan 0.000 0.437 58 T N -0.758 113.895 114.554 0.165 0.000 3.288 58 T HA 0.561 4.911 4.350 -0.000 0.000 0.293 58 T C 0.314 175.085 174.700 0.119 0.000 1.008 58 T CA -0.463 61.733 62.100 0.161 0.000 0.929 58 T CB -0.023 68.928 68.868 0.139 0.000 1.152 58 T HN 0.402 nan 8.240 nan 0.000 0.517 59 A N 0.439 123.323 122.820 0.107 0.000 2.440 59 A HA 0.619 4.939 4.320 -0.000 0.000 0.251 59 A C 1.680 179.335 177.584 0.119 0.000 1.089 59 A CA 0.348 52.440 52.037 0.091 0.000 0.779 59 A CB -0.835 18.208 19.000 0.071 0.000 1.022 59 A HN 1.586 nan 8.150 nan 0.000 0.492 60 G N 1.303 110.180 108.800 0.128 0.000 2.179 60 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.260 60 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.260 60 G C 0.642 175.692 174.900 0.250 0.000 0.977 60 G CA 0.863 46.067 45.100 0.174 0.000 0.641 60 G HN 0.790 nan 8.290 nan 0.000 0.533 61 Q N -0.112 119.818 119.800 0.217 0.000 2.384 61 Q HA 0.107 4.446 4.340 -0.000 0.000 0.207 61 Q C 2.247 178.387 176.000 0.232 0.000 0.904 61 Q CA 0.614 56.572 55.803 0.258 0.000 0.933 61 Q CB 0.064 28.916 28.738 0.191 0.000 1.077 61 Q HN 0.761 nan 8.270 nan 0.000 0.522 62 E N 0.784 121.093 120.200 0.181 0.000 2.265 62 E HA -0.194 4.156 4.350 -0.000 0.000 0.196 62 E C 0.296 176.916 176.600 0.034 0.000 0.996 62 E CA 1.012 57.556 56.400 0.241 0.000 0.832 62 E CB 0.028 29.900 29.700 0.286 0.000 0.756 62 E HN 0.281 nan 8.360 nan 0.000 0.491 63 D N -0.444 119.774 120.400 -0.304 0.000 2.369 63 D HA 0.074 4.714 4.640 -0.000 0.000 0.211 63 D C -0.560 175.390 176.300 -0.583 0.000 1.077 63 D CA 0.127 53.796 54.000 -0.552 0.000 0.842 63 D CB 0.099 40.409 40.800 -0.817 0.000 0.947 63 D HN 0.253 nan 8.370 nan 0.000 0.509 64 Y N 1.412 121.744 120.300 0.053 0.000 2.555 64 Y HA 0.144 4.694 4.550 -0.000 0.000 0.326 64 Y C 1.071 176.983 175.900 0.020 0.000 0.984 64 Y CA -0.964 57.155 58.100 0.031 0.000 1.298 64 Y CB 1.041 39.521 38.460 0.034 0.000 1.094 64 Y HN -0.169 nan 8.280 nan 0.000 0.500 65 D N 0.977 121.443 120.400 0.111 0.000 2.348 65 D HA -0.097 4.543 4.640 -0.000 0.000 0.216 65 D C 1.265 177.596 176.300 0.052 0.000 0.970 65 D CA 0.732 54.762 54.000 0.050 0.000 0.889 65 D CB 0.308 41.115 40.800 0.011 0.000 0.912 65 D HN 0.430 nan 8.370 nan 0.000 0.524 66 R N -0.118 120.421 120.500 0.066 0.000 2.279 66 R HA 0.285 4.625 4.340 -0.000 0.000 0.195 66 R C 2.423 178.734 176.300 0.017 0.000 0.905 66 R CA -0.085 56.040 56.100 0.042 0.000 1.044 66 R CB 0.087 30.413 30.300 0.045 0.000 1.056 66 R HN 0.254 nan 8.270 nan 0.000 0.535 67 L N 1.021 122.269 121.223 0.041 0.000 2.162 67 L HA 0.001 4.341 4.340 -0.000 0.000 0.205 67 L C 2.673 179.530 176.870 -0.022 0.000 1.086 67 L CA 1.043 55.895 54.840 0.021 0.000 0.778 67 L CB -0.373 41.715 42.059 0.050 0.000 0.928 67 L HN 0.107 nan 8.230 nan 0.000 0.446 68 R N 0.794 121.289 120.500 -0.010 0.000 2.096 68 R HA -0.077 4.263 4.340 -0.000 0.000 0.235 68 R C -0.868 175.184 176.300 -0.414 0.000 1.127 68 R CA 0.921 56.978 56.100 -0.073 0.000 0.968 68 R CB -1.982 28.361 30.300 0.072 0.000 0.861 68 R HN 0.282 nan 8.270 nan 0.000 0.440 69 P HA 0.004 nan 4.420 nan 0.000 0.245 69 P C 0.940 177.832 177.300 -0.681 0.000 1.212 69 P CA 0.618 63.059 63.100 -1.099 0.000 0.774 69 P CB -0.006 31.109 31.700 -0.975 0.000 0.999 70 L N -0.792 120.215 121.223 -0.361 0.000 2.353 70 L HA -0.074 4.266 4.340 -0.000 0.000 0.220 70 L C 2.110 178.882 176.870 -0.164 0.000 1.133 70 L CA 1.003 55.735 54.840 -0.180 0.000 0.798 70 L CB -0.767 41.246 42.059 -0.076 0.000 0.922 70 L HN -0.001 nan 8.230 nan 0.000 0.445 71 S N -1.481 114.069 115.700 -0.249 0.000 2.496 71 S HA -0.028 4.442 4.470 -0.000 0.000 0.224 71 S C 1.530 176.090 174.600 -0.067 0.000 0.996 71 S CA 0.240 58.344 58.200 -0.160 0.000 0.927 71 S CB -0.054 63.142 63.200 -0.006 0.000 0.774 71 S HN 0.362 nan 8.310 nan 0.000 0.524 72 Y N 1.326 121.610 120.300 -0.027 0.000 2.516 72 Y HA 0.217 4.767 4.550 -0.000 0.000 0.291 72 Y C -1.958 173.951 175.900 0.015 0.000 1.131 72 Y CA -2.065 56.106 58.100 0.118 0.000 1.281 72 Y CB -2.213 36.356 38.460 0.183 0.000 1.013 72 Y HN 0.177 nan 8.280 nan 0.000 0.554 73 P HA 0.008 nan 4.420 nan 0.000 0.268 73 P C 0.008 177.273 177.300 -0.058 0.000 1.205 73 P CA 0.410 63.526 63.100 0.026 0.000 0.771 73 P CB 0.418 32.119 31.700 0.002 0.000 0.858 74 Q N -1.607 118.173 119.800 -0.033 0.000 2.453 74 Q HA -0.170 4.170 4.340 -0.000 0.000 0.294 74 Q C -0.533 175.386 176.000 -0.135 0.000 1.295 74 Q CA 1.122 56.888 55.803 -0.061 0.000 0.853 74 Q CB -2.879 25.832 28.738 -0.046 0.000 1.193 74 Q HN 0.473 nan 8.270 nan 0.000 0.461 75 T N 0.605 115.051 114.554 -0.179 0.000 2.806 75 T HA 0.165 4.515 4.350 -0.000 0.000 0.290 75 T C 1.032 175.571 174.700 -0.269 0.000 0.966 75 T CA -0.547 61.340 62.100 -0.354 0.000 1.060 75 T CB 0.827 69.284 68.868 -0.686 0.000 0.927 75 T HN 0.058 nan 8.240 nan 0.000 0.485 76 D N 1.337 121.600 120.400 -0.229 0.000 2.305 76 D HA 0.131 4.771 4.640 -0.000 0.000 0.206 76 D C 0.481 176.697 176.300 -0.140 0.000 0.974 76 D CA 0.697 54.618 54.000 -0.131 0.000 0.871 76 D CB 0.714 41.474 40.800 -0.066 0.000 0.947 76 D HN 0.294 nan 8.370 nan 0.000 0.516 77 V N -0.083 119.679 119.914 -0.252 0.000 3.108 77 V HA 0.335 4.455 4.120 -0.000 0.000 0.287 77 V C -2.122 173.784 176.094 -0.313 0.000 1.436 77 V CA -0.812 61.380 62.300 -0.179 0.000 1.001 77 V CB 1.928 33.709 31.823 -0.071 0.000 1.141 77 V HN -0.157 nan 8.190 nan 0.000 0.443 78 F N 5.814 125.736 119.950 -0.046 0.000 2.402 78 F HA 0.613 5.140 4.527 -0.000 0.000 0.355 78 F C 0.188 175.945 175.800 -0.071 0.000 1.123 78 F CA -0.662 57.299 58.000 -0.066 0.000 1.021 78 F CB 1.823 40.768 39.000 -0.091 0.000 1.160 78 F HN 0.337 nan 8.300 nan 0.000 0.451 79 L N 5.799 127.067 121.223 0.076 0.000 2.295 79 L HA 0.343 4.683 4.340 -0.000 0.000 0.288 79 L C -0.575 176.287 176.870 -0.013 0.000 1.079 79 L CA -0.462 54.362 54.840 -0.027 0.000 0.830 79 L CB 0.045 42.023 42.059 -0.135 0.000 1.200 79 L HN 0.425 nan 8.230 nan 0.000 0.438 80 I N 2.773 123.333 120.570 -0.016 0.000 2.365 80 I HA 0.254 4.424 4.170 -0.000 0.000 0.291 80 I C -0.053 176.008 176.117 -0.094 0.000 1.004 80 I CA 0.288 61.555 61.300 -0.056 0.000 1.311 80 I CB 1.388 39.404 38.000 0.027 0.000 1.401 80 I HN 0.556 nan 8.210 nan 0.000 0.491 81 C N 6.416 125.626 119.300 -0.150 0.000 2.563 81 C HA 0.769 5.228 4.460 -0.000 0.000 0.314 81 C C -0.292 174.669 174.990 -0.048 0.000 1.199 81 C CA -0.784 58.117 59.018 -0.196 0.000 1.564 81 C CB 0.558 28.167 27.740 -0.219 0.000 2.173 81 C HN 0.639 nan 8.230 nan 0.000 0.485 82 F N 0.141 120.123 119.950 0.053 0.000 2.598 82 F HA 0.793 5.320 4.527 -0.000 0.000 0.327 82 F C 0.061 175.914 175.800 0.088 0.000 1.057 82 F CA -1.022 57.048 58.000 0.117 0.000 0.957 82 F CB 0.763 39.927 39.000 0.274 0.000 1.278 82 F HN 0.430 nan 8.300 nan 0.000 0.484 83 S N 1.446 117.337 115.700 0.319 0.000 2.499 83 S HA 0.313 4.783 4.470 -0.000 0.000 0.275 83 S C 0.883 175.710 174.600 0.378 0.000 1.257 83 S CA -0.682 57.641 58.200 0.204 0.000 1.050 83 S CB 0.235 63.523 63.200 0.146 0.000 0.937 83 S HN 0.783 nan 8.310 nan 0.000 0.490 84 L N 4.495 125.860 121.223 0.237 0.000 2.349 84 L HA -0.045 4.295 4.340 -0.000 0.000 0.220 84 L C 1.492 178.434 176.870 0.121 0.000 1.130 84 L CA 0.768 55.752 54.840 0.240 0.000 0.791 84 L CB -0.425 41.715 42.059 0.135 0.000 0.918 84 L HN 0.760 nan 8.230 nan 0.000 0.444 85 V N -4.346 115.629 119.914 0.102 0.000 2.993 85 V HA 0.400 4.520 4.120 -0.000 0.000 0.377 85 V C 0.084 176.221 176.094 0.072 0.000 1.318 85 V CA -0.242 62.096 62.300 0.062 0.000 1.312 85 V CB -0.018 31.832 31.823 0.045 0.000 1.342 85 V HN 0.212 nan 8.190 nan 0.000 0.544 86 S N 0.401 116.160 115.700 0.098 0.000 2.582 86 S HA 0.547 5.017 4.470 -0.000 0.000 0.296 86 S C -2.147 172.533 174.600 0.133 0.000 1.118 86 S CA 0.173 58.437 58.200 0.106 0.000 0.947 86 S CB 1.965 65.241 63.200 0.126 0.000 1.131 86 S HN 0.147 nan 8.310 nan 0.000 0.453 87 P HA -0.399 nan 4.420 nan 0.000 0.249 87 P C 1.400 178.775 177.300 0.126 0.000 0.736 87 P CA 3.632 66.793 63.100 0.101 0.000 1.064 87 P CB -0.853 30.876 31.700 0.048 0.000 0.752 88 A N -1.213 121.669 122.820 0.103 0.000 1.909 88 A HA -0.345 3.975 4.320 -0.000 0.000 0.221 88 A C 2.391 180.056 177.584 0.136 0.000 1.223 88 A CA 4.199 56.296 52.037 0.100 0.000 0.658 88 A CB -1.827 17.228 19.000 0.090 0.000 0.831 88 A HN 0.543 nan 8.150 nan 0.000 0.462 89 S N -1.718 114.094 115.700 0.186 0.000 2.357 89 S HA -0.117 4.353 4.470 -0.000 0.000 0.221 89 S C 1.847 176.604 174.600 0.261 0.000 1.031 89 S CA 1.342 59.693 58.200 0.252 0.000 0.982 89 S CB -0.845 62.534 63.200 0.297 0.000 0.853 89 S HN 0.521 nan 8.310 nan 0.000 0.458 90 F N 3.801 123.778 119.950 0.046 0.000 2.154 90 F HA -0.078 4.449 4.527 -0.000 0.000 0.301 90 F C 2.848 178.591 175.800 -0.096 0.000 1.087 90 F CA 1.786 59.683 58.000 -0.171 0.000 1.274 90 F CB -1.062 37.705 39.000 -0.388 0.000 1.009 90 F HN 0.440 nan 8.300 nan 0.000 0.485 91 E N 0.295 120.494 120.200 -0.002 0.000 2.031 91 E HA -0.232 4.118 4.350 -0.000 0.000 0.193 91 E C 1.921 178.476 176.600 -0.075 0.000 0.994 91 E CA 1.564 57.920 56.400 -0.072 0.000 0.800 91 E CB -1.245 28.456 29.700 0.001 0.000 0.752 91 E HN 0.494 nan 8.360 nan 0.000 0.447 92 N N 0.482 119.194 118.700 0.019 0.000 2.348 92 N HA -0.121 4.619 4.740 -0.000 0.000 0.185 92 N C 1.984 177.551 175.510 0.095 0.000 1.019 92 N CA 1.354 54.420 53.050 0.027 0.000 0.880 92 N CB -0.195 38.358 38.487 0.110 0.000 0.965 92 N HN 0.330 nan 8.380 nan 0.000 0.437 93 V N 1.235 121.239 119.914 0.149 0.000 2.332 93 V HA -0.240 3.880 4.120 -0.000 0.000 0.248 93 V C 2.559 178.680 176.094 0.044 0.000 1.055 93 V CA 1.750 64.149 62.300 0.165 0.000 1.038 93 V CB -0.424 31.397 31.823 -0.003 0.000 0.651 93 V HN 0.336 nan 8.190 nan 0.000 0.450 94 R N 0.022 120.465 120.500 -0.095 0.000 2.090 94 R HA -0.031 4.309 4.340 -0.000 0.000 0.228 94 R C 1.974 178.261 176.300 -0.022 0.000 1.110 94 R CA 1.534 57.582 56.100 -0.086 0.000 0.973 94 R CB -0.247 29.957 30.300 -0.160 0.000 0.869 94 R HN 0.474 nan 8.270 nan 0.000 0.440 95 A N -0.407 122.378 122.820 -0.059 0.000 2.197 95 A HA 0.112 4.432 4.320 -0.000 0.000 0.210 95 A C 1.684 179.188 177.584 -0.133 0.000 1.180 95 A CA 0.258 52.246 52.037 -0.081 0.000 0.846 95 A CB 0.205 19.151 19.000 -0.090 0.000 0.884 95 A HN 0.303 nan 8.150 nan 0.000 0.487 96 K N -1.962 118.318 120.400 -0.200 0.000 2.509 96 K HA 0.072 4.392 4.320 -0.000 0.000 0.205 96 K C 1.486 177.887 176.600 -0.332 0.000 1.336 96 K CA 0.154 56.205 56.287 -0.394 0.000 0.912 96 K CB -0.167 31.893 32.500 -0.733 0.000 1.568 96 K HN 0.401 nan 8.250 nan 0.000 0.475 97 W N 0.291 121.598 121.300 0.012 0.000 2.409 97 W HA -0.104 4.556 4.660 -0.000 0.000 0.299 97 W C 2.113 178.610 176.519 -0.036 0.000 1.203 97 W CA 0.608 57.949 57.345 -0.007 0.000 1.298 97 W CB -0.351 29.113 29.460 0.008 0.000 1.127 97 W HN 0.227 nan 8.180 nan 0.000 0.528 98 Y N 1.540 121.892 120.300 0.086 0.000 2.200 98 Y HA -0.061 4.489 4.550 -0.000 0.000 0.290 98 Y C -0.731 175.150 175.900 -0.031 0.000 1.137 98 Y CA 0.964 59.060 58.100 -0.006 0.000 1.163 98 Y CB -1.771 36.678 38.460 -0.018 0.000 0.988 98 Y HN -0.221 nan 8.280 nan 0.000 0.518 99 P HA -0.217 nan 4.420 nan 0.000 0.216 99 P C 1.266 178.484 177.300 -0.136 0.000 1.150 99 P CA 2.412 65.419 63.100 -0.155 0.000 0.843 99 P CB -0.009 31.635 31.700 -0.092 0.000 0.787 100 E N -0.900 119.265 120.200 -0.057 0.000 2.086 100 E HA -0.084 4.266 4.350 -0.000 0.000 0.190 100 E C 1.921 178.548 176.600 0.045 0.000 0.975 100 E CA 0.484 56.947 56.400 0.106 0.000 0.813 100 E CB -0.303 29.513 29.700 0.193 0.000 0.768 100 E HN -0.113 nan 8.360 nan 0.000 0.457 101 V N 1.389 121.144 119.914 -0.266 0.000 2.261 101 V HA -0.247 3.873 4.120 -0.000 0.000 0.246 101 V C 2.546 178.429 176.094 -0.353 0.000 1.047 101 V CA 1.620 63.567 62.300 -0.587 0.000 1.015 101 V CB -0.426 30.902 31.823 -0.824 0.000 0.642 101 V HN 0.263 nan 8.190 nan 0.000 0.446 102 R N -0.764 119.489 120.500 -0.411 0.000 2.091 102 R HA -0.183 4.157 4.340 -0.000 0.000 0.238 102 R C 2.267 178.459 176.300 -0.179 0.000 1.136 102 R CA 1.963 57.846 56.100 -0.361 0.000 0.959 102 R CB -1.111 28.836 30.300 -0.588 0.000 0.856 102 R HN 0.721 nan 8.270 nan 0.000 0.437 103 H N -0.314 118.620 119.070 -0.227 0.000 2.326 103 H HA -0.087 4.469 4.556 -0.000 0.000 0.301 103 H C 1.707 176.916 175.328 -0.198 0.000 1.081 103 H CA 1.343 57.265 56.048 -0.211 0.000 1.334 103 H CB 0.080 29.692 29.762 -0.250 0.000 1.385 103 H HN 0.295 nan 8.280 nan 0.000 0.504 104 H N -0.724 118.310 119.070 -0.060 0.000 2.428 104 H HA 0.026 4.582 4.556 -0.000 0.000 0.296 104 H C 0.398 175.703 175.328 -0.038 0.000 1.062 104 H CA 0.958 56.990 56.048 -0.026 0.000 1.350 104 H CB 0.176 30.086 29.762 0.247 0.000 1.403 104 H HN 0.213 nan 8.280 nan 0.000 0.533 105 C N 1.603 120.927 119.300 0.041 0.000 2.801 105 C HA 0.200 4.660 4.460 -0.000 0.000 0.296 105 C C -1.515 173.472 174.990 -0.005 0.000 1.054 105 C CA -1.140 57.913 59.018 0.058 0.000 1.442 105 C CB 1.589 29.446 27.740 0.195 0.000 1.860 105 C HN 0.207 nan 8.230 nan 0.000 0.459 106 P HA -0.029 nan 4.420 nan 0.000 0.226 106 P C 0.926 178.221 177.300 -0.007 0.000 1.153 106 P CA 1.381 64.455 63.100 -0.044 0.000 0.777 106 P CB 0.219 31.887 31.700 -0.054 0.000 0.794 107 N N -2.429 116.280 118.700 0.016 0.000 2.171 107 N HA 0.059 4.798 4.740 -0.000 0.000 0.212 107 N C -0.047 175.492 175.510 0.048 0.000 1.184 107 N CA 0.376 53.442 53.050 0.028 0.000 0.888 107 N CB 0.233 38.731 38.487 0.017 0.000 1.038 107 N HN 0.043 nan 8.380 nan 0.000 0.517 108 T N 4.026 118.627 114.554 0.079 0.000 2.794 108 T HA 0.240 4.590 4.350 -0.000 0.000 0.296 108 T C -2.145 172.636 174.700 0.135 0.000 0.949 108 T CA -0.886 61.278 62.100 0.106 0.000 1.101 108 T CB 1.703 70.678 68.868 0.178 0.000 0.905 108 T HN 0.102 nan 8.240 nan 0.000 0.516 109 P HA 0.417 nan 4.420 nan 0.000 0.274 109 P C -0.784 176.602 177.300 0.142 0.000 1.256 109 P CA -0.497 62.664 63.100 0.102 0.000 0.795 109 P CB 0.801 32.537 31.700 0.059 0.000 1.038 110 I N 0.742 121.387 120.570 0.126 0.000 2.468 110 I HA 0.252 4.422 4.170 -0.000 0.000 0.285 110 I C -0.033 176.128 176.117 0.073 0.000 1.039 110 I CA -0.797 60.584 61.300 0.135 0.000 1.074 110 I CB 1.464 39.563 38.000 0.164 0.000 1.228 110 I HN 0.132 nan 8.210 nan 0.000 0.436 111 I N 6.524 127.116 120.570 0.037 0.000 2.441 111 I HA 0.171 4.340 4.170 -0.000 0.000 0.287 111 I C -0.294 175.822 176.117 -0.002 0.000 1.049 111 I CA -0.109 61.186 61.300 -0.009 0.000 1.381 111 I CB 1.030 38.980 38.000 -0.084 0.000 1.409 111 I HN 0.380 nan 8.210 nan 0.000 0.523 112 L N 8.499 129.740 121.223 0.030 0.000 2.275 112 L HA 0.718 5.058 4.340 -0.000 0.000 0.288 112 L C -0.295 176.523 176.870 -0.086 0.000 1.046 112 L CA -0.140 54.742 54.840 0.071 0.000 0.805 112 L CB 1.037 43.254 42.059 0.263 0.000 1.193 112 L HN 0.480 nan 8.230 nan 0.000 0.426 113 V N 4.137 123.912 119.914 -0.231 0.000 2.378 113 V HA 0.762 4.882 4.120 -0.000 0.000 0.288 113 V C 0.493 176.147 176.094 -0.733 0.000 1.016 113 V CA -0.154 61.882 62.300 -0.439 0.000 0.840 113 V CB 1.446 33.042 31.823 -0.378 0.000 0.994 113 V HN 0.759 nan 8.190 nan 0.000 0.431 114 G N 3.749 112.052 108.800 -0.828 0.000 2.349 114 G HA2 0.555 4.514 3.960 -0.000 0.000 0.281 114 G HA3 0.555 4.514 3.960 -0.000 0.000 0.281 114 G C 0.267 174.868 174.900 -0.499 0.000 1.182 114 G CA 0.566 45.093 45.100 -0.956 0.000 0.899 114 G HN 1.220 nan 8.290 nan 0.000 0.455 115 T N -0.364 113.943 114.554 -0.411 0.000 2.929 115 T HA 0.540 4.890 4.350 -0.000 0.000 0.284 115 T C 0.128 174.776 174.700 -0.086 0.000 1.014 115 T CA -0.732 61.246 62.100 -0.203 0.000 1.051 115 T CB 1.212 69.981 68.868 -0.165 0.000 1.028 115 T HN 0.662 nan 8.240 nan 0.000 0.485 116 K N -0.001 120.369 120.400 -0.051 0.000 3.585 116 K HA -0.133 4.187 4.320 -0.000 0.000 0.275 116 K C 1.027 177.623 176.600 -0.007 0.000 1.026 116 K CA 0.536 56.814 56.287 -0.015 0.000 0.800 116 K CB -2.318 30.186 32.500 0.007 0.000 1.401 116 K HN 0.797 nan 8.250 nan 0.000 0.453 117 L N 0.470 121.683 121.223 -0.017 0.000 2.291 117 L HA -0.157 4.183 4.340 -0.000 0.000 0.214 117 L C 2.359 179.227 176.870 -0.002 0.000 1.120 117 L CA 2.220 57.060 54.840 0.000 0.000 0.799 117 L CB -0.778 41.279 42.059 -0.003 0.000 0.925 117 L HN 0.660 nan 8.230 nan 0.000 0.446 118 D N -0.110 120.281 120.400 -0.015 0.000 2.103 118 D HA -0.062 4.577 4.640 -0.000 0.000 0.199 118 D C 1.861 178.151 176.300 -0.017 0.000 0.978 118 D CA 1.914 55.900 54.000 -0.024 0.000 0.829 118 D CB -0.493 40.279 40.800 -0.047 0.000 0.981 118 D HN 0.503 nan 8.370 nan 0.000 0.464 119 L N -0.031 121.185 121.223 -0.011 0.000 2.610 119 L HA 0.412 4.752 4.340 -0.000 0.000 0.232 119 L C 2.966 179.840 176.870 0.007 0.000 1.149 119 L CA 1.611 56.449 54.840 -0.003 0.000 0.872 119 L CB -2.139 39.923 42.059 0.004 0.000 0.992 119 L HN 0.409 nan 8.230 nan 0.000 0.447 120 R N 0.540 121.046 120.500 0.010 0.000 2.091 120 R HA -0.060 4.280 4.340 -0.000 0.000 0.238 120 R C 1.516 177.822 176.300 0.010 0.000 1.136 120 R CA 1.850 57.960 56.100 0.017 0.000 0.959 120 R CB -1.925 28.391 30.300 0.027 0.000 0.856 120 R HN 1.073 nan 8.270 nan 0.000 0.437 121 D N 1.281 121.684 120.400 0.005 0.000 2.741 121 D HA 0.486 5.126 4.640 -0.000 0.000 0.233 121 D C -0.850 175.449 176.300 -0.001 0.000 1.160 121 D CA -0.187 53.814 54.000 0.001 0.000 1.003 121 D CB -0.080 40.719 40.800 -0.001 0.000 1.064 121 D HN 0.513 nan 8.370 nan 0.000 0.503 122 D N -0.193 120.207 120.400 0.001 0.000 2.706 122 D HA 0.186 4.826 4.640 -0.000 0.000 0.227 122 D C 0.127 176.429 176.300 0.002 0.000 1.233 122 D CA -0.551 53.449 54.000 -0.000 0.000 0.768 122 D CB 1.523 42.322 40.800 -0.002 0.000 1.490 122 D HN 0.462 nan 8.370 nan 0.000 0.458 131 E N 1.018 121.221 120.200 0.006 0.000 2.046 131 E HA 0.113 4.463 4.350 -0.000 0.000 0.190 131 E C 2.145 178.749 176.600 0.007 0.000 0.982 131 E CA 2.066 58.469 56.400 0.006 0.000 0.800 131 E CB -0.827 28.878 29.700 0.008 0.000 0.756 131 E HN 1.102 nan 8.360 nan 0.000 0.449 132 K N 0.489 120.894 120.400 0.008 0.000 2.665 132 K HA 0.305 4.625 4.320 -0.000 0.000 0.214 132 K C 1.024 177.628 176.600 0.007 0.000 1.032 132 K CA 0.581 56.873 56.287 0.009 0.000 1.198 132 K CB -1.256 31.252 32.500 0.013 0.000 0.941 132 K HN 0.344 nan 8.250 nan 0.000 0.491 133 K N -0.918 119.485 120.400 0.004 0.000 3.148 133 K HA -0.134 4.186 4.320 -0.000 0.000 0.267 133 K C -0.099 176.501 176.600 0.001 0.000 0.996 133 K CA 1.121 57.409 56.287 0.002 0.000 0.737 133 K CB -2.776 29.726 32.500 0.002 0.000 1.308 133 K HN 0.699 nan 8.250 nan 0.000 0.470 134 L N -1.763 119.460 121.223 -0.000 0.000 2.341 134 L HA 0.679 5.018 4.340 -0.000 0.000 0.254 134 L C 0.175 177.039 176.870 -0.010 0.000 1.040 134 L CA -0.847 53.991 54.840 -0.003 0.000 0.837 134 L CB 2.888 44.950 42.059 0.004 0.000 1.425 134 L HN 0.222 nan 8.230 nan 0.000 0.414 135 T N 1.491 116.032 114.554 -0.023 0.000 2.900 135 T HA 0.514 4.863 4.350 -0.000 0.000 0.295 135 T C -2.738 171.930 174.700 -0.053 0.000 1.044 135 T CA -1.003 61.076 62.100 -0.035 0.000 0.995 135 T CB 2.317 71.158 68.868 -0.045 0.000 1.072 135 T HN 0.306 nan 8.240 nan 0.000 0.473 136 P HA 0.352 nan 4.420 nan 0.000 0.275 136 P C -0.086 177.147 177.300 -0.112 0.000 1.227 136 P CA -0.375 62.697 63.100 -0.046 0.000 0.781 136 P CB 0.095 31.789 31.700 -0.010 0.000 0.906 137 I N 2.601 123.068 120.570 -0.172 0.000 2.662 137 I HA 0.175 4.345 4.170 -0.000 0.000 0.285 137 I C 1.290 177.329 176.117 -0.131 0.000 1.161 137 I CA 0.108 61.179 61.300 -0.382 0.000 1.415 137 I CB -1.298 36.342 38.000 -0.601 0.000 1.385 137 I HN 0.585 nan 8.210 nan 0.000 0.552 138 T N 2.060 116.531 114.554 -0.140 0.000 2.897 138 T HA 0.391 4.741 4.350 -0.000 0.000 0.278 138 T C 0.999 175.733 174.700 0.057 0.000 0.981 138 T CA 0.319 62.421 62.100 0.003 0.000 0.973 138 T CB 0.696 69.564 68.868 0.000 0.000 1.092 138 T HN 0.691 nan 8.240 nan 0.000 0.543 139 Y N 2.054 122.385 120.300 0.052 0.000 2.181 139 Y HA 0.031 4.581 4.550 -0.000 0.000 0.288 139 Y C -0.541 175.347 175.900 -0.020 0.000 1.146 139 Y CA 1.740 59.905 58.100 0.108 0.000 1.164 139 Y CB -1.022 37.507 38.460 0.116 0.000 0.982 139 Y HN 0.539 nan 8.280 nan 0.000 0.515 140 P HA -0.161 nan 4.420 nan 0.000 0.216 140 P C 1.061 178.289 177.300 -0.121 0.000 1.153 140 P CA 1.674 64.771 63.100 -0.006 0.000 0.844 140 P CB -0.083 31.632 31.700 0.025 0.000 0.787 141 Q N -0.094 119.627 119.800 -0.133 0.000 2.062 141 Q HA -0.156 4.184 4.340 -0.000 0.000 0.209 141 Q C 2.478 178.357 176.000 -0.201 0.000 0.996 141 Q CA 2.044 57.731 55.803 -0.194 0.000 0.859 141 Q CB -1.180 27.359 28.738 -0.331 0.000 0.920 141 Q HN 0.280 nan 8.270 nan 0.000 0.415 142 G N 1.208 109.805 108.800 -0.339 0.000 2.587 142 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.217 142 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.217 142 G C 1.285 175.772 174.900 -0.689 0.000 1.240 142 G CA 1.017 45.857 45.100 -0.433 0.000 0.794 142 G HN 0.314 nan 8.290 nan 0.000 0.580 143 L N 1.701 122.317 121.223 -1.013 0.000 2.189 143 L HA 0.046 4.386 4.340 -0.000 0.000 0.214 143 L C 2.993 179.686 176.870 -0.293 0.000 1.097 143 L CA 1.909 56.358 54.840 -0.652 0.000 0.764 143 L CB -0.847 40.942 42.059 -0.450 0.000 0.900 143 L HN 0.300 nan 8.230 nan 0.000 0.436 144 A N -0.834 121.861 122.820 -0.208 0.000 1.877 144 A HA -0.270 4.050 4.320 -0.000 0.000 0.216 144 A C 2.307 179.818 177.584 -0.121 0.000 1.186 144 A CA 2.207 54.175 52.037 -0.116 0.000 0.620 144 A CB -0.620 18.340 19.000 -0.067 0.000 0.822 144 A HN 0.540 nan 8.150 nan 0.000 0.443 145 M N 0.187 119.720 119.600 -0.112 0.000 2.066 145 M HA -0.019 4.461 4.480 -0.000 0.000 0.259 145 M C 2.240 178.423 176.300 -0.194 0.000 1.074 145 M CA 2.106 57.293 55.300 -0.189 0.000 1.114 145 M CB -0.782 31.641 32.600 -0.294 0.000 1.306 145 M HN 0.384 nan 8.290 nan 0.000 0.411 146 A N 0.173 122.896 122.820 -0.162 0.000 1.909 146 A HA -0.306 4.014 4.320 -0.000 0.000 0.221 146 A C 2.392 179.896 177.584 -0.133 0.000 1.223 146 A CA 3.769 55.741 52.037 -0.108 0.000 0.658 146 A CB -1.790 17.163 19.000 -0.079 0.000 0.831 146 A HN 0.660 nan 8.150 nan 0.000 0.462 147 K N -0.535 119.787 120.400 -0.131 0.000 2.002 147 K HA -0.171 4.148 4.320 -0.000 0.000 0.209 147 K C 1.914 178.439 176.600 -0.125 0.000 1.048 147 K CA 1.851 58.076 56.287 -0.103 0.000 0.930 147 K CB -0.993 31.457 32.500 -0.083 0.000 0.714 147 K HN 0.730 nan 8.250 nan 0.000 0.438 148 E N -0.095 120.019 120.200 -0.144 0.000 2.086 148 E HA -0.166 4.184 4.350 -0.000 0.000 0.200 148 E C 1.802 178.272 176.600 -0.218 0.000 1.012 148 E CA 1.797 58.106 56.400 -0.151 0.000 0.812 148 E CB -0.297 29.311 29.700 -0.152 0.000 0.743 148 E HN 0.814 nan 8.360 nan 0.000 0.453 149 I N -2.927 117.421 120.570 -0.371 0.000 3.812 149 I HA 0.334 4.504 4.170 -0.000 0.000 0.319 149 I C 0.775 176.532 176.117 -0.600 0.000 1.353 149 I CA 0.235 61.064 61.300 -0.785 0.000 1.170 149 I CB 0.019 37.212 38.000 -1.345 0.000 1.057 149 I HN 0.028 nan 8.210 nan 0.000 0.411 150 G N 1.779 110.436 108.800 -0.238 0.000 2.314 150 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.292 150 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.292 150 G C 0.434 175.308 174.900 -0.044 0.000 1.059 150 G CA 0.111 45.162 45.100 -0.081 0.000 0.982 150 G HN 0.985 nan 8.290 nan 0.000 0.505 151 A N -1.173 121.607 122.820 -0.067 0.000 2.429 151 A HA 0.633 4.953 4.320 -0.000 0.000 0.242 151 A C 1.576 179.174 177.584 0.024 0.000 1.088 151 A CA 0.656 52.690 52.037 -0.004 0.000 0.784 151 A CB 0.727 19.735 19.000 0.015 0.000 1.038 151 A HN 1.062 nan 8.150 nan 0.000 0.501 152 V N 0.611 120.549 119.914 0.040 0.000 2.685 152 V HA 0.327 4.447 4.120 -0.000 0.000 0.244 152 V C 1.278 177.395 176.094 0.039 0.000 1.054 152 V CA 2.401 64.723 62.300 0.038 0.000 1.076 152 V CB -0.501 31.345 31.823 0.038 0.000 0.725 152 V HN 1.198 nan 8.190 nan 0.000 0.467 153 K N -0.721 119.706 120.400 0.044 0.000 2.546 153 K HA 0.642 4.962 4.320 -0.000 0.000 0.264 153 K C -1.732 174.923 176.600 0.092 0.000 0.937 153 K CA -0.624 55.697 56.287 0.058 0.000 0.833 153 K CB 1.400 33.914 32.500 0.025 0.000 1.378 153 K HN 0.047 nan 8.250 nan 0.000 0.432 154 Y N 1.862 122.144 120.300 -0.029 0.000 2.409 154 Y HA 0.828 5.378 4.550 -0.000 0.000 0.339 154 Y C -0.624 175.245 175.900 -0.051 0.000 1.033 154 Y CA -1.221 56.846 58.100 -0.056 0.000 1.094 154 Y CB 1.222 39.622 38.460 -0.099 0.000 1.210 154 Y HN 0.645 nan 8.280 nan 0.000 0.456 155 L N 3.796 124.577 121.223 -0.737 0.000 2.301 155 L HA 0.618 4.957 4.340 -0.000 0.000 0.249 155 L C -1.115 175.283 176.870 -0.787 0.000 1.069 155 L CA -1.099 53.400 54.840 -0.569 0.000 0.865 155 L CB 2.764 44.621 42.059 -0.337 0.000 1.467 155 L HN 0.650 nan 8.230 nan 0.000 0.419 156 E N -0.574 119.395 120.200 -0.385 0.000 2.433 156 E HA 0.647 4.997 4.350 -0.000 0.000 0.278 156 E C -1.674 174.824 176.600 -0.170 0.000 0.976 156 E CA -0.529 55.703 56.400 -0.281 0.000 0.793 156 E CB 2.979 32.611 29.700 -0.114 0.000 1.311 156 E HN 0.757 nan 8.360 nan 0.000 0.460 157 C N -0.851 118.367 119.300 -0.138 0.000 3.209 157 C HA 0.755 5.215 4.460 -0.000 0.000 0.353 157 C C -1.084 173.870 174.990 -0.061 0.000 1.436 157 C CA -0.801 58.167 59.018 -0.082 0.000 1.186 157 C CB 0.562 28.252 27.740 -0.084 0.000 1.550 157 C HN 0.818 nan 8.230 nan 0.000 0.435 158 S N 0.114 115.797 115.700 -0.029 0.000 2.599 158 S HA 0.808 5.278 4.470 -0.000 0.000 0.287 158 S C 0.458 175.076 174.600 0.030 0.000 1.105 158 S CA 0.161 58.355 58.200 -0.011 0.000 0.899 158 S CB 1.724 64.911 63.200 -0.023 0.000 1.100 158 S HN 2.448 nan 8.310 nan 0.000 0.482 159 A N 1.080 123.945 122.820 0.075 0.000 1.970 159 A HA 0.380 4.700 4.320 -0.000 0.000 0.216 159 A C 2.516 180.239 177.584 0.232 0.000 1.170 159 A CA 1.467 53.611 52.037 0.178 0.000 0.645 159 A CB -1.644 17.503 19.000 0.245 0.000 0.816 159 A HN 1.514 nan 8.150 nan 0.000 0.447 160 L N -1.028 120.205 121.223 0.017 0.000 1.948 160 L HA -0.095 4.245 4.340 -0.000 0.000 0.212 160 L C 2.749 179.549 176.870 -0.116 0.000 1.074 160 L CA 3.072 57.727 54.840 -0.308 0.000 0.753 160 L CB -2.359 39.412 42.059 -0.480 0.000 0.888 160 L HN 0.455 nan 8.230 nan 0.000 0.432 161 T N -1.288 113.219 114.554 -0.078 0.000 2.881 161 T HA -0.128 4.222 4.350 -0.000 0.000 0.270 161 T C 1.062 175.767 174.700 0.008 0.000 1.068 161 T CA 0.943 63.021 62.100 -0.037 0.000 1.131 161 T CB -0.392 68.457 68.868 -0.033 0.000 0.871 161 T HN 0.782 nan 8.240 nan 0.000 0.479 162 Q N -0.213 119.609 119.800 0.037 0.000 2.481 162 Q HA -0.196 4.144 4.340 -0.000 0.000 0.258 162 Q C 0.022 176.052 176.000 0.051 0.000 0.961 162 Q CA 0.497 56.341 55.803 0.069 0.000 1.121 162 Q CB -1.807 26.982 28.738 0.085 0.000 1.503 162 Q HN 0.681 nan 8.270 nan 0.000 0.544 163 R N -0.612 119.902 120.500 0.022 0.000 2.242 163 R HA 0.522 4.861 4.340 -0.000 0.000 0.334 163 R C 1.226 177.527 176.300 0.003 0.000 1.071 163 R CA 0.634 56.741 56.100 0.012 0.000 0.922 163 R CB 0.317 30.616 30.300 -0.001 0.000 1.023 163 R HN 0.763 nan 8.270 nan 0.000 0.458 164 G N 1.410 110.215 108.800 0.009 0.000 2.253 164 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.251 164 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.251 164 G C 0.850 175.738 174.900 -0.021 0.000 0.998 164 G CA 0.188 45.279 45.100 -0.015 0.000 0.621 164 G HN 0.614 nan 8.290 nan 0.000 0.524 165 L N 0.990 122.225 121.223 0.020 0.000 2.021 165 L HA -0.148 4.192 4.340 -0.000 0.000 0.215 165 L C 3.192 180.164 176.870 0.170 0.000 1.074 165 L CA 3.950 58.839 54.840 0.082 0.000 0.760 165 L CB -1.290 40.866 42.059 0.161 0.000 0.889 165 L HN 0.751 nan 8.230 nan 0.000 0.433 166 K N -1.270 119.242 120.400 0.187 0.000 2.288 166 K HA -0.101 4.219 4.320 -0.000 0.000 0.201 166 K C 1.833 178.513 176.600 0.134 0.000 1.048 166 K CA 1.504 57.938 56.287 0.245 0.000 0.956 166 K CB -1.398 31.217 32.500 0.192 0.000 0.746 166 K HN 0.582 nan 8.250 nan 0.000 0.461 167 T N 0.583 115.160 114.554 0.038 0.000 2.777 167 T HA -0.106 4.244 4.350 -0.000 0.000 0.266 167 T C 2.143 176.787 174.700 -0.094 0.000 1.040 167 T CA 1.281 63.372 62.100 -0.016 0.000 1.141 167 T CB -0.317 68.530 68.868 -0.035 0.000 0.868 167 T HN 0.183 nan 8.240 nan 0.000 0.444 168 V N 1.077 120.859 119.914 -0.219 0.000 2.252 168 V HA -0.177 3.943 4.120 -0.000 0.000 0.249 168 V C 2.118 177.912 176.094 -0.499 0.000 1.056 168 V CA 1.805 63.834 62.300 -0.452 0.000 1.022 168 V CB -0.864 30.502 31.823 -0.761 0.000 0.641 168 V HN 0.461 nan 8.190 nan 0.000 0.445 169 F N 0.130 119.933 119.950 -0.244 0.000 2.558 169 F HA -0.015 4.512 4.527 -0.000 0.000 0.298 169 F C 2.013 177.762 175.800 -0.085 0.000 1.119 169 F CA 0.852 58.697 58.000 -0.258 0.000 1.451 169 F CB -0.400 38.228 39.000 -0.620 0.000 1.091 169 F HN 0.212 nan 8.300 nan 0.000 0.563 170 D N -0.091 120.360 120.400 0.084 0.000 2.162 170 D HA -0.095 4.545 4.640 -0.000 0.000 0.203 170 D C 2.087 178.401 176.300 0.025 0.000 0.967 170 D CA 0.888 54.932 54.000 0.072 0.000 0.840 170 D CB -0.205 40.636 40.800 0.068 0.000 0.972 170 D HN 0.092 nan 8.370 nan 0.000 0.482 171 E N 0.661 120.846 120.200 -0.024 0.000 2.152 171 E HA 0.027 4.377 4.350 -0.000 0.000 0.192 171 E C 2.056 178.634 176.600 -0.037 0.000 0.983 171 E CA 0.596 56.975 56.400 -0.034 0.000 0.818 171 E CB -0.338 29.327 29.700 -0.059 0.000 0.758 171 E HN 0.212 nan 8.360 nan 0.000 0.467 172 A N 1.361 124.143 122.820 -0.063 0.000 1.902 172 A HA -0.158 4.162 4.320 -0.000 0.000 0.217 172 A C 2.327 179.915 177.584 0.005 0.000 1.181 172 A CA 1.164 53.175 52.037 -0.043 0.000 0.623 172 A CB -0.639 18.326 19.000 -0.059 0.000 0.818 172 A HN 0.178 nan 8.150 nan 0.000 0.443 173 I N -0.621 119.970 120.570 0.034 0.000 2.113 173 I HA -0.299 3.871 4.170 -0.000 0.000 0.238 173 I C 3.238 179.373 176.117 0.030 0.000 1.070 173 I CA 1.558 62.886 61.300 0.046 0.000 1.332 173 I CB -0.785 37.256 38.000 0.069 0.000 1.044 173 I HN 0.463 nan 8.210 nan 0.000 0.402 174 R N 1.210 121.726 120.500 0.026 0.000 2.134 174 R HA -0.222 4.118 4.340 -0.000 0.000 0.248 174 R C 2.338 178.649 176.300 0.018 0.000 1.143 174 R CA 2.133 58.246 56.100 0.022 0.000 0.957 174 R CB -1.967 28.344 30.300 0.018 0.000 0.867 174 R HN 0.577 nan 8.270 nan 0.000 0.441 175 A N 0.104 122.932 122.820 0.012 0.000 2.019 175 A HA 0.246 4.565 4.320 -0.000 0.000 0.219 175 A C 1.603 179.195 177.584 0.013 0.000 1.164 175 A CA 1.222 53.267 52.037 0.013 0.000 0.644 175 A CB -0.310 18.696 19.000 0.009 0.000 0.805 175 A HN 0.407 nan 8.150 nan 0.000 0.449 176 V N 0.000 119.922 119.914 0.013 0.000 2.409 176 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 176 V CA 0.000 62.307 62.300 0.012 0.000 1.235 176 V CB 0.000 31.831 31.823 0.012 0.000 1.184 176 V HN 0.000 nan 8.190 nan 0.000 0.556