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 1j4t_1_E DATA FIRST_RESID 2 DATA SEQUENCE SQTITVGSWG GPGGNGWDEG SYTGIRQIEL SYKEAIGSFS VIYDLNGDPF DATA SEQUENCE SGPKHTSKLP YKNVKIELKF PDEFLESVSG YTGPFSALAT PTPVVRSLTF DATA SEQUENCE KTNKGRTFGP YGDEEGTYFN LPIENGLIVG FKGRTGDLLD AIGIHMSL 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.541 174.600 -0.098 0.000 1.055 2 S CA 0.000 58.150 58.200 -0.084 0.000 1.107 2 S CB 0.000 63.145 63.200 -0.091 0.000 0.593 3 Q N 0.053 119.802 119.800 -0.085 0.000 2.458 3 Q HA 0.865 5.205 4.340 -0.000 0.000 0.282 3 Q C -0.959 174.990 176.000 -0.085 0.000 1.106 3 Q CA -1.042 54.708 55.803 -0.088 0.000 0.814 3 Q CB 2.039 30.742 28.738 -0.057 0.000 1.425 3 Q HN 0.911 nan 8.270 nan 0.000 0.437 4 T N -1.796 112.710 114.554 -0.080 0.000 2.906 4 T HA 0.567 4.917 4.350 -0.000 0.000 0.295 4 T C -0.127 174.579 174.700 0.011 0.000 1.075 4 T CA -0.818 61.254 62.100 -0.047 0.000 1.005 4 T CB 0.970 69.793 68.868 -0.076 0.000 1.136 4 T HN 0.565 nan 8.240 nan 0.000 0.498 5 I N 2.242 122.824 120.570 0.021 0.000 2.587 5 I HA 0.182 4.352 4.170 -0.000 0.000 0.284 5 I C 0.287 176.437 176.117 0.054 0.000 1.134 5 I CA 0.440 61.754 61.300 0.023 0.000 1.410 5 I CB 0.660 38.667 38.000 0.013 0.000 1.392 5 I HN 0.712 nan 8.210 nan 0.000 0.545 6 T N 6.435 121.010 114.554 0.036 0.000 2.758 6 T HA 0.456 4.806 4.350 -0.000 0.000 0.285 6 T C -0.344 174.297 174.700 -0.100 0.000 0.981 6 T CA -0.387 61.708 62.100 -0.009 0.000 0.965 6 T CB 1.425 70.291 68.868 -0.003 0.000 0.927 6 T HN 0.206 nan 8.240 nan 0.000 0.448 7 V N 2.634 122.466 119.914 -0.138 0.000 2.864 7 V HA 0.948 5.068 4.120 -0.000 0.000 0.314 7 V C 0.374 176.235 176.094 -0.390 0.000 1.073 7 V CA 0.484 62.676 62.300 -0.180 0.000 0.956 7 V CB 1.647 33.448 31.823 -0.037 0.000 1.023 7 V HN 1.271 nan 8.190 nan 0.000 0.435 8 G N 2.985 111.358 108.800 -0.712 0.000 2.541 8 G HA2 0.213 4.173 3.960 -0.000 0.000 0.686 8 G HA3 0.213 4.173 3.960 -0.000 0.000 0.686 8 G C -0.399 173.927 174.900 -0.956 0.000 1.286 8 G CA -0.040 44.241 45.100 -1.365 0.000 0.894 8 G HN 1.609 nan 8.290 nan 0.000 0.575 9 S N -0.382 114.812 115.700 -0.842 0.000 2.769 9 S HA 0.428 4.898 4.470 -0.000 0.000 0.150 9 S C -1.043 173.216 174.600 -0.568 0.000 1.034 9 S CA -0.293 57.591 58.200 -0.527 0.000 1.096 9 S CB -0.220 62.758 63.200 -0.369 0.000 1.567 9 S HN 0.846 nan 8.310 nan 0.000 0.435 10 W N 2.757 123.828 121.300 -0.382 0.000 2.361 10 W HA 0.605 5.265 4.660 -0.000 0.000 0.309 10 W C 0.827 177.094 176.519 -0.420 0.000 1.122 10 W CA 0.461 57.508 57.345 -0.497 0.000 1.208 10 W CB 1.190 30.010 29.460 -1.067 0.000 1.246 10 W HN 0.983 nan 8.180 nan 0.000 0.490 11 G N 1.414 110.166 108.800 -0.080 0.000 2.270 11 G HA2 0.228 4.188 3.960 -0.000 0.000 0.268 11 G HA3 0.228 4.188 3.960 -0.000 0.000 0.268 11 G C -0.540 174.337 174.900 -0.038 0.000 1.312 11 G CA -0.442 44.627 45.100 -0.052 0.000 1.050 11 G HN 0.697 nan 8.290 nan 0.000 0.474 12 G N -0.820 107.966 108.800 -0.024 0.000 2.642 12 G HA2 0.766 4.726 3.960 -0.000 0.000 0.291 12 G HA3 0.766 4.726 3.960 -0.000 0.000 0.291 12 G C -1.943 172.936 174.900 -0.035 0.000 1.345 12 G CA -0.261 44.831 45.100 -0.014 0.000 1.043 12 G HN 0.738 nan 8.290 nan 0.000 0.528 13 P HA 0.272 nan 4.420 nan 0.000 0.274 13 P C 0.320 177.617 177.300 -0.006 0.000 1.673 13 P CA -0.012 63.074 63.100 -0.024 0.000 1.193 13 P CB 1.014 32.700 31.700 -0.023 0.000 1.571 14 G N -0.974 107.831 108.800 0.008 0.000 3.075 14 G HA2 0.661 4.621 3.960 -0.000 0.000 0.253 14 G HA3 0.661 4.621 3.960 -0.000 0.000 0.253 14 G C -0.064 174.855 174.900 0.033 0.000 1.353 14 G CA -0.391 44.722 45.100 0.022 0.000 1.051 14 G HN 0.330 nan 8.290 nan 0.000 0.553 15 G N -0.713 108.116 108.800 0.047 0.000 2.860 15 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.553 15 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.553 15 G C -0.540 174.404 174.900 0.073 0.000 1.439 15 G CA -0.301 44.839 45.100 0.067 0.000 0.879 15 G HN 0.828 nan 8.290 nan 0.000 0.545 16 N N 0.879 119.641 118.700 0.104 0.000 2.458 16 N HA 0.510 5.250 4.740 -0.000 0.000 0.270 16 N C 1.067 176.667 175.510 0.150 0.000 1.102 16 N CA 0.599 53.719 53.050 0.116 0.000 0.967 16 N CB 1.165 39.729 38.487 0.130 0.000 1.078 16 N HN 1.096 nan 8.380 nan 0.000 0.471 17 G N 0.648 109.512 108.800 0.108 0.000 2.771 17 G HA2 0.222 4.182 3.960 -0.000 0.000 0.242 17 G HA3 0.222 4.182 3.960 -0.000 0.000 0.242 17 G C -0.692 174.353 174.900 0.242 0.000 1.233 17 G CA -0.034 45.123 45.100 0.095 0.000 0.858 17 G HN 0.691 nan 8.290 nan 0.000 0.591 18 W N 0.275 121.601 121.300 0.042 0.000 3.298 18 W HA 0.575 5.235 4.660 0.000 0.000 0.302 18 W C -2.515 174.075 176.519 0.119 0.000 1.255 18 W CA -1.535 55.869 57.345 0.098 0.000 1.196 18 W CB 1.159 30.651 29.460 0.054 0.000 1.364 18 W HN 0.561 nan 8.180 nan 0.000 0.566 19 D N 2.481 123.265 120.400 0.640 0.000 2.452 19 D HA 0.178 4.818 4.640 -0.000 0.000 0.226 19 D C 0.069 176.755 176.300 0.644 0.000 1.366 19 D CA -0.207 54.077 54.000 0.474 0.000 0.986 19 D CB 1.316 42.284 40.800 0.280 0.000 1.420 19 D HN 0.634 nan 8.370 nan 0.000 0.583 20 E N 1.512 122.211 120.200 0.831 0.000 2.274 20 E HA 0.251 4.601 4.350 -0.000 0.000 0.194 20 E C 1.131 178.029 176.600 0.497 0.000 0.996 20 E CA 0.613 57.436 56.400 0.705 0.000 0.840 20 E CB 0.178 30.417 29.700 0.897 0.000 0.772 20 E HN 0.719 nan 8.360 nan 0.000 0.491 21 G N 0.927 109.941 108.800 0.356 0.000 2.655 21 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.680 21 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.680 21 G C -0.365 174.353 174.900 -0.303 0.000 1.302 21 G CA -0.403 44.657 45.100 -0.067 0.000 0.872 21 G HN 0.234 nan 8.290 nan 0.000 0.540 22 S N -0.442 114.888 115.700 -0.616 0.000 2.541 22 S HA 0.868 5.338 4.470 -0.000 0.000 0.283 22 S C -0.444 173.642 174.600 -0.857 0.000 1.196 22 S CA -0.389 57.483 58.200 -0.547 0.000 1.062 22 S CB 1.851 64.810 63.200 -0.401 0.000 1.009 22 S HN 0.821 nan 8.310 nan 0.000 0.502 23 Y N -0.092 120.043 120.300 -0.276 0.000 3.123 23 Y HA 0.443 4.993 4.550 -0.000 0.000 0.305 23 Y C 1.911 177.740 175.900 -0.118 0.000 1.560 23 Y CA -0.863 57.098 58.100 -0.232 0.000 1.048 23 Y CB 0.282 38.565 38.460 -0.295 0.000 1.380 23 Y HN 0.679 nan 8.280 nan 0.000 0.618 24 T N -1.945 112.681 114.554 0.120 0.000 3.081 24 T HA 0.551 4.901 4.350 -0.000 0.000 0.250 24 T C 0.482 175.254 174.700 0.119 0.000 1.100 24 T CA 0.472 62.625 62.100 0.087 0.000 1.038 24 T CB -0.035 68.892 68.868 0.097 0.000 0.962 24 T HN 0.911 nan 8.240 nan 0.000 0.516 25 G N 0.412 109.276 108.800 0.106 0.000 2.341 25 G HA2 0.525 4.485 3.960 -0.000 0.000 0.299 25 G HA3 0.525 4.485 3.960 -0.000 0.000 0.299 25 G C -2.241 172.703 174.900 0.073 0.000 1.274 25 G CA -1.020 44.138 45.100 0.095 0.000 0.853 25 G HN 0.252 nan 8.290 nan 0.000 0.493 26 I N 0.361 120.942 120.570 0.019 0.000 2.499 26 I HA 0.448 4.618 4.170 -0.000 0.000 0.288 26 I C 0.764 176.799 176.117 -0.136 0.000 1.048 26 I CA -0.698 60.620 61.300 0.030 0.000 1.062 26 I CB 2.615 40.699 38.000 0.140 0.000 1.238 26 I HN 0.634 nan 8.210 nan 0.000 0.426 27 R N 2.563 122.930 120.500 -0.222 0.000 2.164 27 R HA 0.189 4.529 4.340 -0.000 0.000 0.198 27 R C 0.180 176.391 176.300 -0.148 0.000 1.028 27 R CA 0.305 56.290 56.100 -0.192 0.000 1.083 27 R CB 0.789 30.949 30.300 -0.234 0.000 1.026 27 R HN 0.605 nan 8.270 nan 0.000 0.514 28 Q N 0.875 120.542 119.800 -0.221 0.000 2.268 28 Q HA 0.352 4.692 4.340 -0.000 0.000 0.266 28 Q C -1.614 174.188 176.000 -0.329 0.000 1.006 28 Q CA -0.421 55.239 55.803 -0.238 0.000 0.824 28 Q CB 1.727 30.348 28.738 -0.195 0.000 1.306 28 Q HN 0.054 nan 8.270 nan 0.000 0.424 29 I N 2.499 122.841 120.570 -0.380 0.000 2.437 29 I HA 0.414 4.584 4.170 -0.000 0.000 0.298 29 I C -0.320 175.553 176.117 -0.408 0.000 0.984 29 I CA -0.565 60.457 61.300 -0.463 0.000 1.214 29 I CB 1.895 39.571 38.000 -0.540 0.000 1.365 29 I HN 0.641 nan 8.210 nan 0.000 0.469 30 E N 5.802 125.746 120.200 -0.427 0.000 2.246 30 E HA 0.604 4.954 4.350 -0.000 0.000 0.266 30 E C -1.570 174.873 176.600 -0.261 0.000 0.880 30 E CA -0.641 55.579 56.400 -0.300 0.000 0.762 30 E CB 2.185 31.722 29.700 -0.271 0.000 1.180 30 E HN 0.368 nan 8.360 nan 0.000 0.416 31 L N -0.094 121.049 121.223 -0.134 0.000 2.403 31 L HA 0.762 5.102 4.340 -0.000 0.000 0.253 31 L C -0.589 176.329 176.870 0.080 0.000 1.045 31 L CA -0.953 53.891 54.840 0.008 0.000 0.845 31 L CB 1.477 43.628 42.059 0.153 0.000 1.447 31 L HN 0.362 nan 8.230 nan 0.000 0.411 32 S N -0.388 115.412 115.700 0.166 0.000 2.513 32 S HA 0.916 5.386 4.470 -0.000 0.000 0.299 32 S C -1.182 173.614 174.600 0.326 0.000 1.087 32 S CA -0.504 57.803 58.200 0.179 0.000 1.012 32 S CB 1.374 64.650 63.200 0.126 0.000 1.044 32 S HN 1.210 nan 8.310 nan 0.000 0.485 33 Y N -0.055 120.338 120.300 0.154 0.000 2.544 33 Y HA 0.870 5.420 4.550 0.000 0.000 0.342 33 Y C -0.198 175.538 175.900 -0.272 0.000 1.062 33 Y CA -0.991 57.145 58.100 0.060 0.000 1.023 33 Y CB 1.501 40.007 38.460 0.077 0.000 1.308 33 Y HN 0.829 nan 8.280 nan 0.000 0.457 34 K N 1.118 121.134 120.400 -0.640 0.000 3.172 34 K HA 0.184 4.504 4.320 -0.000 0.000 0.237 34 K C 0.517 176.729 176.600 -0.646 0.000 2.324 34 K CA 1.039 56.853 56.287 -0.787 0.000 1.521 34 K CB -0.293 31.183 32.500 -1.707 0.000 2.603 34 K HN 0.634 nan 8.250 nan 0.000 0.537 35 E N 0.881 120.753 120.200 -0.547 0.000 2.482 35 E HA 0.330 4.680 4.350 -0.000 0.000 0.196 35 E C -0.340 175.952 176.600 -0.515 0.000 1.047 35 E CA 0.688 56.833 56.400 -0.425 0.000 0.869 35 E CB 0.918 30.384 29.700 -0.389 0.000 0.836 35 E HN 0.371 nan 8.360 nan 0.000 0.520 36 A N -0.137 122.424 122.820 -0.431 0.000 2.602 36 A HA 0.480 4.800 4.320 -0.000 0.000 0.290 36 A C -1.223 176.435 177.584 0.123 0.000 1.114 36 A CA -0.793 51.153 52.037 -0.152 0.000 0.683 36 A CB 1.040 19.923 19.000 -0.195 0.000 1.281 36 A HN -0.012 nan 8.150 nan 0.000 0.416 37 I N 1.948 122.633 120.570 0.193 0.000 2.533 37 I HA 0.266 4.436 4.170 -0.000 0.000 0.284 37 I C 1.243 177.551 176.117 0.319 0.000 1.109 37 I CA 1.143 62.610 61.300 0.278 0.000 1.412 37 I CB 0.554 38.688 38.000 0.222 0.000 1.396 37 I HN 0.881 nan 8.210 nan 0.000 0.543 38 G N 5.282 114.302 108.800 0.366 0.000 2.764 38 G HA2 0.045 4.005 3.960 -0.000 0.000 0.218 38 G HA3 0.045 4.005 3.960 -0.000 0.000 0.218 38 G C 0.276 175.268 174.900 0.154 0.000 1.304 38 G CA 0.061 45.278 45.100 0.195 0.000 0.847 38 G HN 0.529 nan 8.290 nan 0.000 0.610 39 S N -0.050 115.738 115.700 0.146 0.000 2.562 39 S HA 0.623 5.093 4.470 -0.000 0.000 0.275 39 S C -1.479 173.242 174.600 0.202 0.000 1.281 39 S CA -0.225 58.043 58.200 0.114 0.000 1.045 39 S CB 1.283 64.503 63.200 0.034 0.000 0.962 39 S HN 0.292 nan 8.310 nan 0.000 0.503 40 F N 2.687 122.631 119.950 -0.010 0.000 2.653 40 F HA 0.526 5.053 4.527 -0.000 0.000 0.327 40 F C -0.593 175.166 175.800 -0.067 0.000 1.195 40 F CA -0.202 57.787 58.000 -0.018 0.000 0.993 40 F CB 1.195 40.244 39.000 0.082 0.000 1.259 40 F HN 0.548 nan 8.300 nan 0.000 0.478 41 S N 5.719 120.964 115.700 -0.758 0.000 2.533 41 S HA 0.795 5.265 4.470 -0.000 0.000 0.271 41 S C -2.240 171.924 174.600 -0.726 0.000 1.143 41 S CA -0.651 57.192 58.200 -0.595 0.000 0.891 41 S CB 1.505 64.460 63.200 -0.409 0.000 1.105 41 S HN 1.186 nan 8.310 nan 0.000 0.468 42 V N 3.936 123.465 119.914 -0.643 0.000 2.735 42 V HA 0.649 4.769 4.120 -0.000 0.000 0.310 42 V C -1.422 174.251 176.094 -0.702 0.000 1.061 42 V CA -1.157 60.717 62.300 -0.710 0.000 0.913 42 V CB 1.593 32.928 31.823 -0.815 0.000 1.005 42 V HN 0.956 nan 8.190 nan 0.000 0.428 43 I N 7.427 127.673 120.570 -0.540 0.000 2.291 43 I HA 0.349 4.519 4.170 -0.000 0.000 0.292 43 I C -0.141 175.742 176.117 -0.390 0.000 1.064 43 I CA 0.040 61.107 61.300 -0.388 0.000 1.269 43 I CB 0.210 38.047 38.000 -0.272 0.000 1.418 43 I HN 0.625 nan 8.210 nan 0.000 0.485 44 Y N 3.782 123.935 120.300 -0.245 0.000 2.344 44 Y HA 0.254 4.804 4.550 -0.000 0.000 0.330 44 Y C 0.687 176.460 175.900 -0.211 0.000 1.330 44 Y CA -0.467 57.486 58.100 -0.245 0.000 1.479 44 Y CB 0.570 38.764 38.460 -0.443 0.000 1.428 44 Y HN 0.447 nan 8.280 nan 0.000 0.544 45 D N 0.526 120.911 120.400 -0.026 0.000 2.344 45 D HA 0.346 4.986 4.640 -0.000 0.000 0.239 45 D C -1.819 174.517 176.300 0.060 0.000 1.064 45 D CA -0.445 53.476 54.000 -0.131 0.000 0.829 45 D CB 0.935 41.385 40.800 -0.584 0.000 1.129 45 D HN 0.318 nan 8.370 nan 0.000 0.506 46 L N 4.313 125.602 121.223 0.110 0.000 2.337 46 L HA 0.457 4.797 4.340 -0.000 0.000 0.269 46 L C -0.586 176.329 176.870 0.076 0.000 1.018 46 L CA -0.257 54.643 54.840 0.100 0.000 0.876 46 L CB -0.118 41.979 42.059 0.063 0.000 1.236 46 L HN 0.605 nan 8.230 nan 0.000 0.436 47 N N 4.259 123.005 118.700 0.077 0.000 2.686 47 N HA -0.198 4.542 4.740 -0.000 0.000 0.261 47 N C 1.049 176.625 175.510 0.110 0.000 1.001 47 N CA 0.993 54.092 53.050 0.082 0.000 0.764 47 N CB -0.897 37.614 38.487 0.041 0.000 0.898 47 N HN 1.145 nan 8.380 nan 0.000 0.544 48 G N -1.597 107.306 108.800 0.172 0.000 2.253 48 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.251 48 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.251 48 G C -0.210 174.785 174.900 0.158 0.000 0.998 48 G CA 0.472 45.685 45.100 0.188 0.000 0.621 48 G HN 0.530 nan 8.290 nan 0.000 0.524 49 D N 1.048 121.522 120.400 0.122 0.000 2.269 49 D HA 0.589 5.229 4.640 -0.000 0.000 0.244 49 D C -2.603 173.759 176.300 0.103 0.000 0.992 49 D CA -1.691 52.373 54.000 0.106 0.000 0.894 49 D CB 1.966 42.827 40.800 0.101 0.000 1.248 49 D HN -0.011 nan 8.370 nan 0.000 0.468 50 P HA 0.192 nan 4.420 nan 0.000 0.276 50 P C -0.954 176.404 177.300 0.097 0.000 1.243 50 P CA -0.132 62.993 63.100 0.043 0.000 0.768 50 P CB 0.180 31.879 31.700 -0.002 0.000 0.856 51 F N 3.078 122.993 119.950 -0.059 0.000 2.449 51 F HA 0.340 4.867 4.527 -0.000 0.000 0.342 51 F C -0.025 175.718 175.800 -0.095 0.000 1.127 51 F CA -0.542 57.426 58.000 -0.053 0.000 0.975 51 F CB 1.100 40.085 39.000 -0.026 0.000 1.146 51 F HN 0.085 nan 8.300 nan 0.000 0.444 52 S N 4.460 119.750 115.700 -0.683 0.000 2.443 52 S HA 0.375 4.845 4.470 -0.000 0.000 0.284 52 S C 0.678 175.021 174.600 -0.429 0.000 1.206 52 S CA -0.239 57.665 58.200 -0.492 0.000 1.074 52 S CB 0.182 63.138 63.200 -0.406 0.000 0.963 52 S HN 0.950 nan 8.310 nan 0.000 0.501 53 G N 4.306 112.995 108.800 -0.184 0.000 2.667 53 G HA2 0.336 4.296 3.960 -0.000 0.000 0.250 53 G HA3 0.336 4.296 3.960 -0.000 0.000 0.250 53 G C -2.761 172.055 174.900 -0.141 0.000 1.212 53 G CA -1.234 43.885 45.100 0.032 0.000 0.874 53 G HN 0.360 nan 8.290 nan 0.000 0.561 54 P HA 0.129 nan 4.420 nan 0.000 0.268 54 P C -0.337 176.611 177.300 -0.587 0.000 1.205 54 P CA -0.005 62.919 63.100 -0.292 0.000 0.771 54 P CB 0.536 32.094 31.700 -0.236 0.000 0.858 55 K N 2.855 122.953 120.400 -0.503 0.000 2.297 55 K HA 0.180 4.500 4.320 -0.000 0.000 0.286 55 K C 0.111 176.320 176.600 -0.651 0.000 1.053 55 K CA -0.105 55.871 56.287 -0.517 0.000 0.940 55 K CB 0.475 32.794 32.500 -0.301 0.000 1.019 55 K HN 0.579 nan 8.250 nan 0.000 0.475 56 H N 2.408 121.269 119.070 -0.348 0.000 2.556 56 H HA 0.104 4.660 4.556 -0.000 0.000 0.240 56 H C 0.090 175.308 175.328 -0.185 0.000 1.543 56 H CA -0.369 55.473 56.048 -0.343 0.000 1.287 56 H CB -0.212 29.152 29.762 -0.664 0.000 1.529 56 H HN 0.495 nan 8.280 nan 0.000 0.553 57 T N -0.322 114.187 114.554 -0.075 0.000 2.860 57 T HA 0.251 4.600 4.350 -0.000 0.000 0.299 57 T C 0.797 175.481 174.700 -0.027 0.000 1.045 57 T CA -0.667 61.399 62.100 -0.057 0.000 1.071 57 T CB 2.060 70.883 68.868 -0.075 0.000 0.985 57 T HN 0.356 nan 8.240 nan 0.000 0.537 58 S N -0.399 115.277 115.700 -0.040 0.000 2.566 58 S HA 0.634 5.104 4.470 -0.000 0.000 0.298 58 S C 1.009 175.559 174.600 -0.084 0.000 1.083 58 S CA -0.227 57.935 58.200 -0.063 0.000 0.978 58 S CB 1.194 64.335 63.200 -0.098 0.000 1.073 58 S HN 1.007 nan 8.310 nan 0.000 0.491 59 K N 2.621 122.965 120.400 -0.095 0.000 2.168 59 K HA 0.357 4.677 4.320 -0.000 0.000 0.201 59 K C 0.971 177.501 176.600 -0.116 0.000 1.049 59 K CA 0.553 56.792 56.287 -0.080 0.000 0.974 59 K CB -1.007 31.460 32.500 -0.055 0.000 0.792 59 K HN 0.597 nan 8.250 nan 0.000 0.463 60 L N 1.299 122.397 121.223 -0.209 0.000 2.586 60 L HA -0.026 4.314 4.340 -0.000 0.000 0.307 60 L C -1.494 175.276 176.870 -0.166 0.000 1.274 60 L CA -0.539 54.126 54.840 -0.292 0.000 0.857 60 L CB 0.114 41.676 42.059 -0.828 0.000 1.099 60 L HN 0.282 nan 8.230 nan 0.000 0.525 61 P HA 0.019 nan 4.420 nan 0.000 0.243 61 P C -0.322 177.125 177.300 0.244 0.000 1.668 61 P CA -0.275 62.888 63.100 0.104 0.000 0.898 61 P CB -0.080 31.676 31.700 0.094 0.000 1.637 62 Y N 1.096 121.359 120.300 -0.061 0.000 2.511 62 Y HA 0.273 4.823 4.550 -0.000 0.000 0.347 62 Y C 1.637 177.406 175.900 -0.218 0.000 1.257 62 Y CA -1.068 56.953 58.100 -0.133 0.000 1.469 62 Y CB -0.333 38.070 38.460 -0.095 0.000 1.353 62 Y HN -0.009 nan 8.280 nan 0.000 0.617 63 K N 1.631 121.832 120.400 -0.332 0.000 2.185 63 K HA 0.413 4.733 4.320 -0.000 0.000 0.271 63 K C -0.489 175.926 176.600 -0.308 0.000 1.013 63 K CA -0.658 55.404 56.287 -0.375 0.000 0.943 63 K CB -0.019 32.179 32.500 -0.503 0.000 0.998 63 K HN 0.783 nan 8.250 nan 0.000 0.468 64 N N -0.422 118.225 118.700 -0.088 0.000 2.443 64 N HA 0.611 5.351 4.740 -0.000 0.000 0.295 64 N C -0.988 174.571 175.510 0.081 0.000 1.076 64 N CA -0.457 52.598 53.050 0.009 0.000 0.919 64 N CB 1.950 40.428 38.487 -0.015 0.000 1.176 64 N HN 0.435 nan 8.380 nan 0.000 0.487 65 V N 0.648 120.592 119.914 0.051 0.000 3.001 65 V HA 0.517 4.637 4.120 -0.000 0.000 0.314 65 V C -0.411 175.627 176.094 -0.093 0.000 1.099 65 V CA -0.924 61.366 62.300 -0.017 0.000 0.989 65 V CB 2.142 33.806 31.823 -0.264 0.000 1.040 65 V HN 0.512 nan 8.190 nan 0.000 0.434 66 K N 2.635 122.987 120.400 -0.080 0.000 2.559 66 K HA 0.592 4.912 4.320 -0.000 0.000 0.249 66 K C -1.369 175.149 176.600 -0.136 0.000 0.958 66 K CA -0.416 55.798 56.287 -0.122 0.000 0.901 66 K CB 1.651 34.103 32.500 -0.081 0.000 1.124 66 K HN 0.572 nan 8.250 nan 0.000 0.437 67 I N 4.040 124.453 120.570 -0.262 0.000 2.281 67 I HA 0.025 4.195 4.170 -0.000 0.000 0.293 67 I C 0.537 176.430 176.117 -0.373 0.000 1.085 67 I CA -0.178 60.857 61.300 -0.441 0.000 1.257 67 I CB 0.427 37.979 38.000 -0.748 0.000 1.430 67 I HN 0.476 nan 8.210 nan 0.000 0.489 68 E N 7.393 127.473 120.200 -0.201 0.000 2.055 68 E HA 0.324 4.674 4.350 -0.000 0.000 0.274 68 E C -1.007 175.555 176.600 -0.064 0.000 0.949 68 E CA -0.883 55.445 56.400 -0.121 0.000 0.775 68 E CB 1.189 30.860 29.700 -0.048 0.000 1.097 68 E HN 0.266 nan 8.360 nan 0.000 0.404 69 L N 3.015 124.197 121.223 -0.068 0.000 2.397 69 L HA 0.199 4.539 4.340 -0.000 0.000 0.271 69 L C 0.953 177.890 176.870 0.112 0.000 1.148 69 L CA 0.184 55.045 54.840 0.036 0.000 0.825 69 L CB 0.374 42.466 42.059 0.055 0.000 1.117 69 L HN 0.754 nan 8.230 nan 0.000 0.456 70 K N 4.466 124.944 120.400 0.130 0.000 2.155 70 K HA 0.168 4.488 4.320 -0.000 0.000 0.240 70 K C -0.420 176.285 176.600 0.175 0.000 1.193 70 K CA -0.212 56.152 56.287 0.129 0.000 1.104 70 K CB -1.019 31.534 32.500 0.087 0.000 1.558 70 K HN 0.451 nan 8.250 nan 0.000 0.313 71 F N 3.283 123.272 119.950 0.065 0.000 2.389 71 F HA 0.475 5.002 4.527 -0.000 0.000 0.337 71 F C -1.066 174.781 175.800 0.079 0.000 1.112 71 F CA -2.107 55.949 58.000 0.092 0.000 1.192 71 F CB 1.871 40.924 39.000 0.088 0.000 1.185 71 F HN 0.332 nan 8.300 nan 0.000 0.552 72 P HA 0.122 nan 4.420 nan 0.000 0.268 72 P C -0.064 177.157 177.300 -0.131 0.000 1.329 72 P CA 0.327 62.941 63.100 -0.811 0.000 0.899 72 P CB 0.300 31.358 31.700 -1.070 0.000 1.378 73 D N 0.468 120.844 120.400 -0.041 0.000 2.249 73 D HA -0.033 4.607 4.640 -0.000 0.000 0.205 73 D C 0.562 176.898 176.300 0.061 0.000 0.962 73 D CA 0.768 54.790 54.000 0.037 0.000 0.860 73 D CB 0.846 41.648 40.800 0.004 0.000 0.955 73 D HN 0.411 nan 8.370 nan 0.000 0.505 74 E N 0.160 120.405 120.200 0.076 0.000 2.183 74 E HA 0.393 4.743 4.350 -0.000 0.000 0.271 74 E C -1.270 175.401 176.600 0.117 0.000 0.919 74 E CA -0.644 55.751 56.400 -0.008 0.000 0.781 74 E CB 1.083 30.807 29.700 0.040 0.000 1.140 74 E HN -0.121 nan 8.360 nan 0.000 0.402 75 F N 1.486 121.517 119.950 0.136 0.000 2.693 75 F HA 0.402 4.929 4.527 -0.000 0.000 0.309 75 F C -1.846 174.038 175.800 0.140 0.000 1.129 75 F CA -1.518 56.573 58.000 0.151 0.000 0.948 75 F CB 0.287 39.383 39.000 0.161 0.000 1.315 75 F HN 0.193 nan 8.300 nan 0.000 0.447 76 L N 2.539 123.966 121.223 0.341 0.000 2.534 76 L HA 0.134 4.474 4.340 -0.000 0.000 0.271 76 L C 1.431 178.490 176.870 0.314 0.000 1.178 76 L CA 0.630 55.640 54.840 0.283 0.000 0.907 76 L CB 0.068 42.304 42.059 0.294 0.000 1.164 76 L HN 0.970 nan 8.230 nan 0.000 0.482 77 E N 1.122 121.445 120.200 0.204 0.000 2.452 77 E HA 0.094 4.444 4.350 -0.000 0.000 0.197 77 E C 0.276 176.972 176.600 0.161 0.000 1.022 77 E CA 0.012 56.529 56.400 0.196 0.000 0.890 77 E CB 0.571 30.335 29.700 0.107 0.000 0.918 77 E HN 0.414 nan 8.360 nan 0.000 0.496 78 S N -0.144 115.655 115.700 0.165 0.000 2.533 78 S HA 0.475 4.945 4.470 -0.000 0.000 0.271 78 S C -1.697 172.987 174.600 0.141 0.000 1.143 78 S CA -0.713 57.554 58.200 0.111 0.000 0.891 78 S CB 2.100 65.338 63.200 0.062 0.000 1.105 78 S HN 0.056 nan 8.310 nan 0.000 0.468 79 V N 4.143 124.090 119.914 0.056 0.000 2.482 79 V HA 0.712 4.832 4.120 -0.000 0.000 0.295 79 V C -0.410 175.501 176.094 -0.305 0.000 1.026 79 V CA -0.483 61.832 62.300 0.025 0.000 0.856 79 V CB 1.410 33.359 31.823 0.210 0.000 1.001 79 V HN 0.963 nan 8.190 nan 0.000 0.424 80 S N 2.544 117.932 115.700 -0.520 0.000 2.599 80 S HA 0.938 5.408 4.470 -0.000 0.000 0.287 80 S C 0.317 174.237 174.600 -1.132 0.000 1.105 80 S CA -0.002 57.630 58.200 -0.946 0.000 0.899 80 S CB 2.412 65.230 63.200 -0.637 0.000 1.100 80 S HN 1.163 nan 8.310 nan 0.000 0.482 81 G N -0.642 107.159 108.800 -1.664 0.000 4.225 81 G HA2 0.322 4.282 3.960 -0.000 0.000 0.177 81 G HA3 0.322 4.282 3.960 -0.000 0.000 0.177 81 G C -0.722 174.008 174.900 -0.284 0.000 0.949 81 G CA -0.327 44.219 45.100 -0.923 0.000 0.796 81 G HN 0.849 nan 8.290 nan 0.000 0.504 82 Y N 0.312 120.523 120.300 -0.148 0.000 2.656 82 Y HA -0.167 4.383 4.550 -0.000 0.000 0.032 82 Y C 0.248 176.269 175.900 0.202 0.000 1.862 82 Y CA 0.416 58.582 58.100 0.111 0.000 1.309 82 Y CB -1.770 36.725 38.460 0.059 0.000 1.965 82 Y HN 0.143 nan 8.280 nan 0.000 0.275 83 T N 2.368 117.107 114.554 0.308 0.000 2.855 83 T HA 0.869 5.219 4.350 -0.000 0.000 0.281 83 T C 0.485 175.300 174.700 0.192 0.000 1.007 83 T CA -0.259 61.974 62.100 0.223 0.000 1.009 83 T CB 2.070 71.037 68.868 0.163 0.000 0.983 83 T HN 1.128 nan 8.240 nan 0.000 0.455 84 G N 2.678 111.575 108.800 0.161 0.000 2.519 84 G HA2 0.538 4.498 3.960 -0.000 0.000 0.292 84 G HA3 0.538 4.498 3.960 -0.000 0.000 0.292 84 G C -3.499 171.498 174.900 0.161 0.000 1.507 84 G CA -0.946 44.245 45.100 0.152 0.000 0.806 84 G HN 0.429 nan 8.290 nan 0.000 0.523 85 P HA 0.567 nan 4.420 nan 0.000 0.275 85 P C -1.125 176.349 177.300 0.290 0.000 1.266 85 P CA -0.291 62.915 63.100 0.177 0.000 0.793 85 P CB 0.553 32.325 31.700 0.119 0.000 1.074 86 F N 0.076 120.068 119.950 0.069 0.000 2.730 86 F HA 0.288 4.815 4.527 -0.000 0.000 0.335 86 F C 0.683 176.521 175.800 0.064 0.000 1.212 86 F CA -0.210 57.834 58.000 0.074 0.000 1.016 86 F CB 0.794 39.854 39.000 0.099 0.000 1.290 86 F HN 0.098 nan 8.300 nan 0.000 0.495 87 S N 3.177 118.603 115.700 -0.457 0.000 2.414 87 S HA 0.002 4.472 4.470 -0.000 0.000 0.227 87 S C 2.052 176.307 174.600 -0.575 0.000 1.022 87 S CA 1.018 58.978 58.200 -0.400 0.000 0.958 87 S CB -0.049 63.022 63.200 -0.215 0.000 0.797 87 S HN 0.724 nan 8.310 nan 0.000 0.493 88 A N 0.616 122.833 122.820 -1.005 0.000 2.172 88 A HA 0.153 4.473 4.320 -0.000 0.000 0.216 88 A C 1.639 179.005 177.584 -0.363 0.000 1.154 88 A CA 0.751 52.453 52.037 -0.559 0.000 0.701 88 A CB -0.237 18.544 19.000 -0.365 0.000 0.789 88 A HN 0.406 nan 8.150 nan 0.000 0.465 89 L N -1.852 119.107 121.223 -0.440 0.000 2.640 89 L HA 0.311 4.651 4.340 -0.000 0.000 0.230 89 L C 1.217 178.074 176.870 -0.022 0.000 1.123 89 L CA 0.996 55.858 54.840 0.036 0.000 0.900 89 L CB -0.742 41.581 42.059 0.440 0.000 1.146 89 L HN 0.626 nan 8.230 nan 0.000 0.484 90 A N 0.737 123.478 122.820 -0.131 0.000 2.667 90 A HA -0.196 4.124 4.320 -0.000 0.000 0.298 90 A C 0.524 178.099 177.584 -0.014 0.000 1.483 90 A CA 1.111 53.105 52.037 -0.071 0.000 0.738 90 A CB -2.242 16.735 19.000 -0.039 0.000 1.067 90 A HN 0.371 nan 8.150 nan 0.000 0.451 91 T N 0.257 114.818 114.554 0.012 0.000 2.809 91 T HA 0.642 4.992 4.350 -0.000 0.000 0.284 91 T C -0.919 173.810 174.700 0.048 0.000 0.992 91 T CA -1.037 61.094 62.100 0.053 0.000 0.957 91 T CB 1.373 70.303 68.868 0.103 0.000 0.942 91 T HN 0.225 nan 8.240 nan 0.000 0.439 92 P HA 0.088 nan 4.420 nan 0.000 0.224 92 P C 0.720 178.047 177.300 0.046 0.000 1.157 92 P CA 0.316 63.436 63.100 0.033 0.000 0.799 92 P CB 0.185 31.898 31.700 0.023 0.000 0.809 93 T N 1.738 116.323 114.554 0.051 0.000 2.909 93 T HA 0.335 4.685 4.350 -0.000 0.000 0.289 93 T C -2.485 172.257 174.700 0.071 0.000 1.005 93 T CA -1.732 60.399 62.100 0.052 0.000 1.084 93 T CB 0.309 69.202 68.868 0.041 0.000 0.975 93 T HN -0.133 nan 8.240 nan 0.000 0.509 94 P HA 0.094 nan 4.420 nan 0.000 0.261 94 P C -0.979 176.370 177.300 0.080 0.000 1.173 94 P CA 0.128 63.273 63.100 0.075 0.000 0.760 94 P CB 0.459 32.191 31.700 0.054 0.000 0.783 95 V N 4.414 124.392 119.914 0.108 0.000 3.126 95 V HA 0.350 4.470 4.120 -0.000 0.000 0.314 95 V C -0.535 175.624 176.094 0.109 0.000 1.138 95 V CA -0.987 61.380 62.300 0.111 0.000 1.034 95 V CB 2.768 34.683 31.823 0.154 0.000 1.075 95 V HN 0.048 nan 8.190 nan 0.000 0.442 96 V N 5.135 125.112 119.914 0.105 0.000 2.368 96 V HA 0.372 4.492 4.120 -0.000 0.000 0.266 96 V C 1.023 177.197 176.094 0.134 0.000 1.045 96 V CA -0.363 62.011 62.300 0.123 0.000 0.899 96 V CB 0.898 32.779 31.823 0.097 0.000 1.006 96 V HN 0.821 nan 8.190 nan 0.000 0.470 97 R N 2.130 122.716 120.500 0.144 0.000 2.057 97 R HA 0.143 4.483 4.340 -0.000 0.000 0.224 97 R C 1.091 177.445 176.300 0.090 0.000 1.136 97 R CA 0.694 56.849 56.100 0.092 0.000 0.968 97 R CB -0.087 30.273 30.300 0.100 0.000 0.863 97 R HN 0.595 nan 8.270 nan 0.000 0.433 98 S N -0.535 115.249 115.700 0.140 0.000 2.677 98 S HA 0.676 5.146 4.470 -0.000 0.000 0.304 98 S C -1.610 173.035 174.600 0.076 0.000 1.108 98 S CA -0.625 57.637 58.200 0.104 0.000 0.944 98 S CB 1.056 64.351 63.200 0.158 0.000 1.127 98 S HN 0.026 nan 8.310 nan 0.000 0.511 99 L N 2.193 123.405 121.223 -0.018 0.000 2.830 99 L HA 0.448 4.788 4.340 -0.000 0.000 0.259 99 L C -0.796 175.884 176.870 -0.316 0.000 0.943 99 L CA 0.147 54.869 54.840 -0.197 0.000 0.997 99 L CB 1.590 43.588 42.059 -0.103 0.000 1.427 99 L HN 0.768 nan 8.230 nan 0.000 0.456 100 T N 4.417 118.708 114.554 -0.438 0.000 2.779 100 T HA 0.746 5.096 4.350 -0.000 0.000 0.280 100 T C -0.831 173.647 174.700 -0.370 0.000 0.987 100 T CA -0.077 61.829 62.100 -0.324 0.000 0.966 100 T CB 0.202 68.968 68.868 -0.170 0.000 0.933 100 T HN 0.216 nan 8.240 nan 0.000 0.442 101 F N 3.310 123.361 119.950 0.168 0.000 2.458 101 F HA 0.667 5.194 4.527 -0.000 0.000 0.330 101 F C 0.495 176.425 175.800 0.218 0.000 1.082 101 F CA -0.956 57.168 58.000 0.206 0.000 0.995 101 F CB 1.839 41.000 39.000 0.267 0.000 1.170 101 F HN 0.386 nan 8.300 nan 0.000 0.478 102 K N 1.050 121.673 120.400 0.372 0.000 2.482 102 K HA 0.474 4.794 4.320 -0.000 0.000 0.251 102 K C -1.023 175.704 176.600 0.211 0.000 0.936 102 K CA -0.547 55.889 56.287 0.247 0.000 0.791 102 K CB 1.893 34.468 32.500 0.125 0.000 1.213 102 K HN 0.809 nan 8.250 nan 0.000 0.428 103 T N 0.066 114.721 114.554 0.169 0.000 2.895 103 T HA 0.161 4.511 4.350 -0.000 0.000 0.283 103 T C 1.090 175.759 174.700 -0.051 0.000 1.014 103 T CA -0.444 61.697 62.100 0.068 0.000 1.037 103 T CB 1.043 69.962 68.868 0.085 0.000 1.006 103 T HN 0.771 nan 8.240 nan 0.000 0.468 104 N N 1.555 120.131 118.700 -0.207 0.000 2.322 104 N HA -0.171 4.569 4.740 -0.000 0.000 0.189 104 N C 1.174 176.581 175.510 -0.171 0.000 1.012 104 N CA 0.629 53.531 53.050 -0.248 0.000 0.880 104 N CB -0.145 37.978 38.487 -0.606 0.000 0.967 104 N HN 0.333 nan 8.380 nan 0.000 0.439 105 K N -0.249 120.066 120.400 -0.141 0.000 2.476 105 K HA 0.127 4.447 4.320 -0.000 0.000 0.196 105 K C 1.196 177.769 176.600 -0.044 0.000 1.025 105 K CA 0.506 56.746 56.287 -0.079 0.000 1.138 105 K CB -0.135 32.332 32.500 -0.055 0.000 0.860 105 K HN 0.502 nan 8.250 nan 0.000 0.515 106 G N 1.290 110.067 108.800 -0.038 0.000 2.234 106 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.260 106 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.260 106 G C 0.247 175.123 174.900 -0.040 0.000 0.987 106 G CA 0.140 45.221 45.100 -0.032 0.000 0.625 106 G HN 0.368 nan 8.290 nan 0.000 0.532 107 R N 0.765 121.244 120.500 -0.035 0.000 2.643 107 R HA 0.524 4.864 4.340 -0.000 0.000 0.270 107 R C 0.380 176.611 176.300 -0.115 0.000 1.061 107 R CA 1.044 57.081 56.100 -0.106 0.000 1.107 107 R CB 0.797 31.046 30.300 -0.084 0.000 0.999 107 R HN 0.287 nan 8.270 nan 0.000 0.460 108 T N 2.072 116.463 114.554 -0.272 0.000 2.937 108 T HA 0.418 4.768 4.350 -0.000 0.000 0.297 108 T C -1.182 173.327 174.700 -0.317 0.000 0.991 108 T CA -0.743 61.275 62.100 -0.136 0.000 0.990 108 T CB 0.477 69.301 68.868 -0.073 0.000 0.991 108 T HN 0.292 nan 8.240 nan 0.000 0.440 109 F N 3.858 123.868 119.950 0.100 0.000 2.334 109 F HA 0.533 5.060 4.527 -0.000 0.000 0.365 109 F C 1.658 177.346 175.800 -0.187 0.000 1.124 109 F CA -0.489 57.573 58.000 0.104 0.000 1.166 109 F CB 0.435 39.674 39.000 0.399 0.000 1.355 109 F HN 0.930 nan 8.300 nan 0.000 0.532 110 G N 4.444 113.063 108.800 -0.302 0.000 3.377 110 G HA2 -0.091 3.869 3.960 -0.000 0.000 0.230 110 G HA3 -0.091 3.869 3.960 -0.000 0.000 0.230 110 G C -2.424 172.079 174.900 -0.662 0.000 1.240 110 G CA -0.988 43.845 45.100 -0.445 0.000 0.860 110 G HN 0.391 nan 8.290 nan 0.000 0.585 111 P HA 0.101 nan 4.420 nan 0.000 0.271 111 P C -1.172 175.841 177.300 -0.480 0.000 1.226 111 P CA 0.202 63.093 63.100 -0.348 0.000 0.765 111 P CB 0.383 31.966 31.700 -0.195 0.000 0.835 112 Y N 2.526 122.701 120.300 -0.209 0.000 2.335 112 Y HA 0.550 5.100 4.550 -0.000 0.000 0.339 112 Y C 1.430 177.198 175.900 -0.219 0.000 0.987 112 Y CA 0.536 58.374 58.100 -0.437 0.000 1.140 112 Y CB 1.050 39.246 38.460 -0.439 0.000 1.173 112 Y HN 0.855 nan 8.280 nan 0.000 0.486 113 G N 2.553 111.355 108.800 0.002 0.000 2.712 113 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.683 113 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.683 113 G C -1.405 173.478 174.900 -0.028 0.000 1.320 113 G CA -1.280 43.863 45.100 0.071 0.000 0.847 113 G HN 0.472 nan 8.290 nan 0.000 0.553 114 D N 0.952 121.311 120.400 -0.067 0.000 2.382 114 D HA 0.301 4.941 4.640 -0.000 0.000 0.259 114 D C 0.986 177.198 176.300 -0.146 0.000 1.224 114 D CA 0.428 54.366 54.000 -0.102 0.000 0.894 114 D CB 0.828 41.568 40.800 -0.099 0.000 1.127 114 D HN 0.468 nan 8.370 nan 0.000 0.487 115 E N 2.194 122.235 120.200 -0.265 0.000 2.053 115 E HA 0.008 4.358 4.350 -0.000 0.000 0.297 115 E C -0.157 176.032 176.600 -0.684 0.000 1.173 115 E CA 0.283 56.315 56.400 -0.614 0.000 1.219 115 E CB 0.117 29.394 29.700 -0.705 0.000 1.103 115 E HN 0.309 nan 8.360 nan 0.000 0.476 116 E N 1.072 121.098 120.200 -0.289 0.000 2.260 116 E HA 0.485 4.835 4.350 -0.000 0.000 0.266 116 E C -0.051 176.618 176.600 0.115 0.000 0.887 116 E CA -0.323 56.019 56.400 -0.098 0.000 0.777 116 E CB 1.235 30.907 29.700 -0.047 0.000 1.205 116 E HN 0.463 nan 8.360 nan 0.000 0.414 117 G N 2.263 111.171 108.800 0.180 0.000 2.253 117 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.190 117 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.190 117 G C -0.598 174.472 174.900 0.284 0.000 1.274 117 G CA -0.229 44.998 45.100 0.213 0.000 1.275 117 G HN 0.564 nan 8.290 nan 0.000 0.518 118 T N -0.575 114.133 114.554 0.257 0.000 2.771 118 T HA 0.570 4.920 4.350 -0.000 0.000 0.281 118 T C -0.432 174.358 174.700 0.150 0.000 0.982 118 T CA -0.236 61.988 62.100 0.207 0.000 0.978 118 T CB 0.968 69.925 68.868 0.149 0.000 0.930 118 T HN 1.118 nan 8.240 nan 0.000 0.447 119 Y N 6.426 126.624 120.300 -0.170 0.000 2.442 119 Y HA 0.453 5.003 4.550 -0.000 0.000 0.330 119 Y C -0.509 175.208 175.900 -0.305 0.000 1.129 119 Y CA -1.126 56.627 58.100 -0.578 0.000 1.365 119 Y CB 0.115 38.236 38.460 -0.566 0.000 1.233 119 Y HN 0.667 nan 8.280 nan 0.000 0.529 120 F N 4.242 123.630 119.950 -0.937 0.000 2.546 120 F HA 0.655 5.182 4.527 -0.000 0.000 0.320 120 F C -1.399 173.665 175.800 -1.226 0.000 1.076 120 F CA -1.216 56.222 58.000 -0.937 0.000 0.928 120 F CB 1.593 39.971 39.000 -1.037 0.000 1.189 120 F HN 0.426 nan 8.300 nan 0.000 0.465 121 N N 2.833 121.024 118.700 -0.847 0.000 2.425 121 N HA 0.449 5.189 4.740 -0.000 0.000 0.289 121 N C -2.451 172.816 175.510 -0.404 0.000 1.074 121 N CA -0.509 52.097 53.050 -0.739 0.000 0.905 121 N CB 2.011 40.136 38.487 -0.602 0.000 1.586 121 N HN 0.906 nan 8.380 nan 0.000 0.490 122 L N 5.273 126.312 121.223 -0.307 0.000 2.408 122 L HA 0.644 4.984 4.340 -0.000 0.000 0.257 122 L C -2.490 174.368 176.870 -0.021 0.000 1.053 122 L CA -1.508 53.273 54.840 -0.099 0.000 0.922 122 L CB 1.291 43.339 42.059 -0.018 0.000 1.261 122 L HN 0.440 nan 8.230 nan 0.000 0.458 123 P HA 0.319 nan 4.420 nan 0.000 0.285 123 P C -0.765 176.574 177.300 0.065 0.000 1.259 123 P CA -0.124 62.994 63.100 0.030 0.000 0.794 123 P CB 1.502 33.214 31.700 0.021 0.000 0.940 124 I N 2.577 123.202 120.570 0.093 0.000 2.355 124 I HA 0.224 4.394 4.170 -0.000 0.000 0.288 124 I C 1.587 177.767 176.117 0.106 0.000 0.999 124 I CA -0.246 61.117 61.300 0.104 0.000 1.163 124 I CB 1.792 39.870 38.000 0.129 0.000 1.316 124 I HN 0.352 nan 8.210 nan 0.000 0.454 125 E N 3.548 123.798 120.200 0.084 0.000 2.075 125 E HA -0.016 4.334 4.350 -0.000 0.000 0.190 125 E C 0.181 176.833 176.600 0.087 0.000 0.969 125 E CA 0.659 57.108 56.400 0.081 0.000 0.815 125 E CB 0.382 30.118 29.700 0.060 0.000 0.776 125 E HN 0.544 nan 8.360 nan 0.000 0.457 126 N N -0.467 118.274 118.700 0.069 0.000 2.410 126 N HA 0.410 5.150 4.740 -0.000 0.000 0.287 126 N C -1.039 174.493 175.510 0.036 0.000 1.044 126 N CA 0.201 53.282 53.050 0.051 0.000 0.881 126 N CB 1.875 40.382 38.487 0.034 0.000 1.405 126 N HN 0.192 nan 8.380 nan 0.000 0.490 127 G N 0.805 109.612 108.800 0.011 0.000 2.352 127 G HA2 0.360 4.320 3.960 -0.000 0.000 0.302 127 G HA3 0.360 4.320 3.960 -0.000 0.000 0.302 127 G C -2.622 172.253 174.900 -0.042 0.000 1.370 127 G CA -0.775 44.322 45.100 -0.005 0.000 0.918 127 G HN 0.499 nan 8.290 nan 0.000 0.610 128 L N 0.115 121.315 121.223 -0.037 0.000 2.493 128 L HA 0.656 4.996 4.340 -0.000 0.000 0.265 128 L C -0.207 176.670 176.870 0.012 0.000 0.954 128 L CA -0.683 54.124 54.840 -0.055 0.000 0.844 128 L CB 1.797 43.787 42.059 -0.116 0.000 1.302 128 L HN 0.630 nan 8.230 nan 0.000 0.405 129 I N 4.476 125.074 120.570 0.047 0.000 2.452 129 I HA 0.141 4.311 4.170 -0.000 0.000 0.287 129 I C 0.715 176.851 176.117 0.032 0.000 1.079 129 I CA 0.123 61.431 61.300 0.014 0.000 1.387 129 I CB 1.241 39.226 38.000 -0.025 0.000 1.404 129 I HN 0.351 nan 8.210 nan 0.000 0.522 130 V N 5.705 125.644 119.914 0.041 0.000 3.528 130 V HA 0.448 4.568 4.120 -0.000 0.000 0.294 130 V C 0.550 176.725 176.094 0.134 0.000 1.404 130 V CA 0.495 62.843 62.300 0.080 0.000 1.065 130 V CB 0.329 32.169 31.823 0.028 0.000 0.904 130 V HN 0.969 nan 8.190 nan 0.000 0.435 131 G N -0.724 108.165 108.800 0.148 0.000 2.355 131 G HA2 0.428 4.388 3.960 -0.000 0.000 0.296 131 G HA3 0.428 4.388 3.960 -0.000 0.000 0.296 131 G C -1.915 173.116 174.900 0.218 0.000 1.507 131 G CA -0.561 44.739 45.100 0.333 0.000 0.823 131 G HN -0.128 nan 8.290 nan 0.000 0.569 132 F N 0.823 121.151 119.950 0.630 0.000 2.507 132 F HA 0.687 5.214 4.527 -0.000 0.000 0.325 132 F C 0.504 176.497 175.800 0.323 0.000 1.116 132 F CA -0.681 57.592 58.000 0.456 0.000 0.930 132 F CB 2.705 42.140 39.000 0.725 0.000 1.146 132 F HN 0.505 nan 8.300 nan 0.000 0.447 133 K N 1.557 121.986 120.400 0.048 0.000 2.211 133 K HA 0.910 5.230 4.320 -0.000 0.000 0.237 133 K C -0.108 175.967 176.600 -0.875 0.000 1.002 133 K CA -0.464 55.634 56.287 -0.315 0.000 0.885 133 K CB 1.983 34.243 32.500 -0.400 0.000 1.136 133 K HN 0.839 nan 8.250 nan 0.000 0.448 134 G N 0.741 108.700 108.800 -1.403 0.000 2.392 134 G HA2 0.307 4.267 3.960 -0.000 0.000 0.260 134 G HA3 0.307 4.267 3.960 -0.000 0.000 0.260 134 G C -1.697 172.570 174.900 -1.056 0.000 1.226 134 G CA -0.868 43.291 45.100 -1.569 0.000 0.913 134 G HN 0.543 nan 8.290 nan 0.000 0.483 135 R N -1.041 119.073 120.500 -0.643 0.000 2.561 135 R HA 0.638 4.978 4.340 -0.000 0.000 0.266 135 R C -1.787 174.680 176.300 0.278 0.000 1.091 135 R CA -0.661 55.432 56.100 -0.013 0.000 0.927 135 R CB 2.344 32.608 30.300 -0.059 0.000 1.240 135 R HN 0.457 nan 8.270 nan 0.000 0.449 136 T N 1.373 116.130 114.554 0.339 0.000 3.038 136 T HA 0.261 4.611 4.350 -0.000 0.000 0.344 136 T C 0.491 175.288 174.700 0.162 0.000 1.054 136 T CA -0.398 61.865 62.100 0.271 0.000 1.092 136 T CB 1.499 70.541 68.868 0.289 0.000 1.031 136 T HN 0.778 nan 8.240 nan 0.000 0.482 137 G N 1.055 109.926 108.800 0.117 0.000 2.658 137 G HA2 0.018 3.978 3.960 -0.000 0.000 0.217 137 G HA3 0.018 3.978 3.960 -0.000 0.000 0.217 137 G C 0.821 175.761 174.900 0.067 0.000 1.319 137 G CA 0.479 45.630 45.100 0.084 0.000 0.885 137 G HN 0.587 nan 8.290 nan 0.000 0.553 138 D N -1.137 119.297 120.400 0.056 0.000 2.449 138 D HA 0.275 4.915 4.640 -0.000 0.000 0.210 138 D C -0.309 175.993 176.300 0.004 0.000 1.094 138 D CA -0.029 53.984 54.000 0.022 0.000 0.846 138 D CB 1.005 41.816 40.800 0.018 0.000 1.003 138 D HN -0.028 nan 8.370 nan 0.000 0.504 139 L N 0.462 121.717 121.223 0.054 0.000 2.341 139 L HA 0.311 4.651 4.340 -0.000 0.000 0.254 139 L C -0.984 175.966 176.870 0.133 0.000 1.040 139 L CA -0.885 54.001 54.840 0.078 0.000 0.837 139 L CB 1.889 44.018 42.059 0.117 0.000 1.425 139 L HN -0.206 nan 8.230 nan 0.000 0.414 140 L N 1.018 122.341 121.223 0.167 0.000 2.623 140 L HA 0.148 4.488 4.340 -0.000 0.000 0.281 140 L C 0.577 177.523 176.870 0.128 0.000 1.150 140 L CA 0.695 55.656 54.840 0.200 0.000 0.965 140 L CB -0.545 41.633 42.059 0.199 0.000 1.303 140 L HN 0.613 nan 8.230 nan 0.000 0.467 141 D N 3.201 123.666 120.400 0.108 0.000 2.117 141 D HA 0.141 4.781 4.640 -0.000 0.000 0.198 141 D C 0.405 176.703 176.300 -0.004 0.000 0.982 141 D CA 1.724 55.759 54.000 0.059 0.000 0.828 141 D CB 0.256 41.086 40.800 0.050 0.000 0.967 141 D HN 0.714 nan 8.370 nan 0.000 0.464 142 A N -0.520 122.251 122.820 -0.080 0.000 2.587 142 A HA 0.656 4.976 4.320 -0.000 0.000 0.293 142 A C -1.617 175.793 177.584 -0.291 0.000 1.087 142 A CA -0.577 51.361 52.037 -0.164 0.000 0.692 142 A CB 1.434 20.324 19.000 -0.184 0.000 1.291 142 A HN 0.083 nan 8.150 nan 0.000 0.407 143 I N 0.653 121.054 120.570 -0.281 0.000 2.619 143 I HA 0.691 4.861 4.170 -0.000 0.000 0.292 143 I C 0.019 176.024 176.117 -0.187 0.000 1.100 143 I CA -0.273 60.840 61.300 -0.311 0.000 1.043 143 I CB 2.120 39.984 38.000 -0.226 0.000 1.239 143 I HN 0.964 nan 8.210 nan 0.000 0.420 144 G N 6.552 115.234 108.800 -0.197 0.000 2.818 144 G HA2 0.784 4.744 3.960 -0.000 0.000 0.286 144 G HA3 0.784 4.744 3.960 -0.000 0.000 0.286 144 G C -1.755 173.114 174.900 -0.051 0.000 1.364 144 G CA -0.552 44.423 45.100 -0.208 0.000 0.938 144 G HN 0.503 nan 8.290 nan 0.000 0.490 145 I N 0.268 120.747 120.570 -0.152 0.000 2.607 145 I HA 0.267 4.437 4.170 -0.000 0.000 0.290 145 I C -1.023 174.962 176.117 -0.219 0.000 1.129 145 I CA -0.862 60.353 61.300 -0.142 0.000 1.042 145 I CB 2.474 40.505 38.000 0.052 0.000 1.242 145 I HN 0.397 nan 8.210 nan 0.000 0.421 146 H N 7.136 126.176 119.070 -0.050 0.000 2.548 146 H HA 0.579 5.135 4.556 -0.000 0.000 0.331 146 H C -0.587 174.714 175.328 -0.045 0.000 1.093 146 H CA 0.038 56.059 56.048 -0.044 0.000 1.367 146 H CB 1.457 31.199 29.762 -0.034 0.000 1.455 146 H HN 0.385 nan 8.280 nan 0.000 0.519 147 M N 1.029 120.684 119.600 0.091 0.000 2.644 147 M HA 0.428 4.908 4.480 -0.000 0.000 0.304 147 M C -0.158 176.156 176.300 0.023 0.000 1.215 147 M CA -0.636 54.691 55.300 0.045 0.000 0.871 147 M CB 2.591 35.214 32.600 0.039 0.000 1.740 147 M HN 0.413 nan 8.290 nan 0.000 0.464 148 S N 0.522 116.225 115.700 0.006 0.000 2.587 148 S HA 0.676 5.146 4.470 -0.000 0.000 0.269 148 S C -1.619 172.967 174.600 -0.023 0.000 1.154 148 S CA -0.637 57.557 58.200 -0.011 0.000 0.824 148 S CB 1.682 64.869 63.200 -0.021 0.000 1.118 148 S HN 0.483 nan 8.310 nan 0.000 0.462 149 L N 0.000 121.207 121.223 -0.027 0.000 2.949 149 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 149 L CA 0.000 54.818 54.840 -0.037 0.000 0.813 149 L CB 0.000 42.043 42.059 -0.026 0.000 0.961 149 L HN 0.000 nan 8.230 nan 0.000 0.502