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_C 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 0.000 174.536 174.600 -0.106 0.000 1.055 2 S CA 0.000 58.146 58.200 -0.091 0.000 1.107 2 S CB 0.000 63.141 63.200 -0.098 0.000 0.593 3 Q N -0.388 119.353 119.800 -0.097 0.000 2.873 3 Q HA 0.910 5.251 4.340 0.001 0.000 0.297 3 Q C -1.214 174.722 176.000 -0.108 0.000 1.064 3 Q CA -1.008 54.732 55.803 -0.105 0.000 0.816 3 Q CB 1.848 30.541 28.738 -0.074 0.000 1.481 3 Q HN 0.654 nan 8.270 nan 0.000 0.488 4 T N 0.056 114.550 114.554 -0.100 0.000 2.932 4 T HA 0.401 4.752 4.350 0.001 0.000 0.318 4 T C -1.129 173.566 174.700 -0.008 0.000 1.265 4 T CA -0.651 61.407 62.100 -0.071 0.000 1.036 4 T CB 1.283 70.073 68.868 -0.129 0.000 1.209 4 T HN 0.503 nan 8.240 nan 0.000 0.484 5 I N 3.101 123.679 120.570 0.013 0.000 2.587 5 I HA 0.165 4.336 4.170 0.001 0.000 0.284 5 I C 0.579 176.739 176.117 0.072 0.000 1.134 5 I CA 0.800 62.115 61.300 0.025 0.000 1.410 5 I CB 0.809 38.818 38.000 0.016 0.000 1.392 5 I HN 0.488 nan 8.210 nan 0.000 0.545 6 T N 6.281 120.875 114.554 0.068 0.000 2.794 6 T HA 0.504 4.855 4.350 0.001 0.000 0.280 6 T C -0.432 174.231 174.700 -0.061 0.000 0.987 6 T CA -0.448 61.683 62.100 0.051 0.000 0.993 6 T CB 1.473 70.376 68.868 0.059 0.000 0.939 6 T HN 0.159 nan 8.240 nan 0.000 0.449 7 V N 3.317 123.168 119.914 -0.106 0.000 2.487 7 V HA 0.752 4.873 4.120 0.001 0.000 0.298 7 V C 0.874 176.707 176.094 -0.434 0.000 1.028 7 V CA 0.472 62.681 62.300 -0.152 0.000 0.860 7 V CB 0.915 32.747 31.823 0.015 0.000 0.991 7 V HN 1.245 nan 8.190 nan 0.000 0.427 8 G N 4.626 113.052 108.800 -0.622 0.000 2.531 8 G HA2 -0.101 3.860 3.960 0.001 0.000 0.274 8 G HA3 -0.101 3.860 3.960 0.001 0.000 0.274 8 G C 0.295 174.687 174.900 -0.847 0.000 1.159 8 G CA 0.426 44.858 45.100 -1.113 0.000 0.969 8 G HN 1.847 nan 8.290 nan 0.000 0.554 9 S N -1.399 113.753 115.700 -0.913 0.000 4.641 9 S HA 0.117 4.588 4.470 0.001 0.000 0.042 9 S C -0.373 173.932 174.600 -0.491 0.000 0.861 9 S CA 0.422 58.309 58.200 -0.522 0.000 0.884 9 S CB -1.261 61.708 63.200 -0.385 0.000 0.439 9 S HN 0.887 nan 8.310 nan 0.000 0.797 10 W N 1.527 122.582 121.300 -0.409 0.000 2.181 10 W HA 0.485 5.146 4.660 0.001 0.000 0.335 10 W C 1.080 177.346 176.519 -0.422 0.000 1.310 10 W CA 1.111 58.156 57.345 -0.501 0.000 1.226 10 W CB 0.720 29.576 29.460 -1.006 0.000 1.155 10 W HN 0.809 nan 8.180 nan 0.000 0.565 11 G N 0.962 109.724 108.800 -0.063 0.000 2.233 11 G HA2 0.293 4.254 3.960 0.001 0.000 0.162 11 G HA3 0.293 4.254 3.960 0.001 0.000 0.162 11 G C -0.755 174.129 174.900 -0.027 0.000 1.327 11 G CA -0.334 44.739 45.100 -0.045 0.000 1.187 11 G HN 0.802 nan 8.290 nan 0.000 0.479 12 G N -0.850 107.934 108.800 -0.026 0.000 2.818 12 G HA2 0.769 4.730 3.960 0.001 0.000 0.286 12 G HA3 0.769 4.730 3.960 0.001 0.000 0.286 12 G C -2.016 172.863 174.900 -0.034 0.000 1.364 12 G CA -0.085 45.007 45.100 -0.014 0.000 0.938 12 G HN 0.631 nan 8.290 nan 0.000 0.490 13 P HA 0.156 nan 4.420 nan 0.000 0.249 13 P C 0.953 178.245 177.300 -0.014 0.000 1.229 13 P CA 0.235 63.317 63.100 -0.030 0.000 0.788 13 P CB 0.562 32.248 31.700 -0.022 0.000 1.072 14 G N -0.132 108.671 108.800 0.004 0.000 2.563 14 G HA2 0.486 4.447 3.960 0.001 0.000 0.283 14 G HA3 0.486 4.447 3.960 0.001 0.000 0.283 14 G C 0.245 175.160 174.900 0.026 0.000 1.309 14 G CA 0.254 45.365 45.100 0.019 0.000 1.022 14 G HN 0.429 nan 8.290 nan 0.000 0.501 15 G N -0.829 107.996 108.800 0.041 0.000 2.828 15 G HA2 -0.143 3.818 3.960 0.001 0.000 0.463 15 G HA3 -0.143 3.818 3.960 0.001 0.000 0.463 15 G C -0.455 174.480 174.900 0.058 0.000 1.394 15 G CA -0.081 45.055 45.100 0.061 0.000 0.862 15 G HN 1.003 nan 8.290 nan 0.000 0.540 16 N N 0.004 118.759 118.700 0.091 0.000 2.443 16 N HA 0.590 5.331 4.740 0.001 0.000 0.295 16 N C 0.638 176.216 175.510 0.114 0.000 1.076 16 N CA 0.097 53.202 53.050 0.091 0.000 0.919 16 N CB 1.621 40.172 38.487 0.107 0.000 1.176 16 N HN 0.963 nan 8.380 nan 0.000 0.487 17 G N 0.010 108.849 108.800 0.064 0.000 2.507 17 G HA2 0.447 4.408 3.960 0.001 0.000 0.271 17 G HA3 0.447 4.408 3.960 0.001 0.000 0.271 17 G C -1.123 173.860 174.900 0.139 0.000 1.189 17 G CA -0.527 44.577 45.100 0.007 0.000 0.859 17 G HN 0.711 nan 8.290 nan 0.000 0.542 18 W N 0.163 121.447 121.300 -0.027 0.000 3.062 18 W HA 0.721 5.382 4.660 0.001 0.000 0.336 18 W C -1.898 174.650 176.519 0.048 0.000 1.224 18 W CA -1.534 55.816 57.345 0.008 0.000 1.159 18 W CB 1.829 31.229 29.460 -0.099 0.000 1.454 18 W HN 0.477 nan 8.180 nan 0.000 0.569 19 D N 0.982 121.611 120.400 0.382 0.000 2.470 19 D HA 0.146 4.787 4.640 0.001 0.000 0.233 19 D C 0.074 176.674 176.300 0.500 0.000 1.372 19 D CA -0.274 53.901 54.000 0.292 0.000 0.994 19 D CB 1.575 42.494 40.800 0.199 0.000 1.377 19 D HN 0.686 nan 8.370 nan 0.000 0.586 20 E N 1.630 122.220 120.200 0.651 0.000 2.274 20 E HA 0.242 4.593 4.350 0.001 0.000 0.194 20 E C 1.147 178.031 176.600 0.473 0.000 0.996 20 E CA 0.613 57.365 56.400 0.587 0.000 0.840 20 E CB 0.231 30.343 29.700 0.688 0.000 0.772 20 E HN 0.725 nan 8.360 nan 0.000 0.491 21 G N 0.409 109.444 108.800 0.392 0.000 2.466 21 G HA2 -0.171 3.790 3.960 0.001 0.000 0.316 21 G HA3 -0.171 3.790 3.960 0.001 0.000 0.316 21 G C -0.550 174.386 174.900 0.061 0.000 1.270 21 G CA -0.392 44.798 45.100 0.150 0.000 0.982 21 G HN 0.107 nan 8.290 nan 0.000 0.506 22 S N -0.758 114.775 115.700 -0.278 0.000 2.578 22 S HA 0.943 5.414 4.470 0.001 0.000 0.301 22 S C -1.183 173.063 174.600 -0.590 0.000 1.091 22 S CA -0.331 57.695 58.200 -0.290 0.000 1.032 22 S CB 1.291 64.283 63.200 -0.347 0.000 1.064 22 S HN 0.718 nan 8.310 nan 0.000 0.508 23 Y N -0.761 119.334 120.300 -0.341 0.000 2.750 23 Y HA 0.271 4.821 4.550 0.001 0.000 0.335 23 Y C 0.963 176.758 175.900 -0.175 0.000 1.252 23 Y CA -0.845 57.051 58.100 -0.340 0.000 1.064 23 Y CB 1.148 39.266 38.460 -0.571 0.000 1.321 23 Y HN 0.480 nan 8.280 nan 0.000 0.451 24 T N 0.492 115.079 114.554 0.055 0.000 3.107 24 T HA 0.488 4.839 4.350 0.001 0.000 0.249 24 T C 0.202 175.001 174.700 0.164 0.000 1.096 24 T CA 0.893 63.036 62.100 0.073 0.000 1.012 24 T CB -0.354 68.558 68.868 0.075 0.000 0.977 24 T HN 0.963 nan 8.240 nan 0.000 0.527 25 G N 0.362 109.274 108.800 0.187 0.000 2.327 25 G HA2 0.443 4.404 3.960 0.001 0.000 0.291 25 G HA3 0.443 4.404 3.960 0.001 0.000 0.291 25 G C -2.147 172.904 174.900 0.251 0.000 1.290 25 G CA -0.971 44.287 45.100 0.264 0.000 0.857 25 G HN 0.201 nan 8.290 nan 0.000 0.520 26 I N -0.373 120.326 120.570 0.215 0.000 2.689 26 I HA 0.553 4.724 4.170 0.001 0.000 0.299 26 I C 0.904 176.995 176.117 -0.044 0.000 1.059 26 I CA -0.891 60.484 61.300 0.125 0.000 1.055 26 I CB 2.696 40.782 38.000 0.145 0.000 1.243 26 I HN 0.636 nan 8.210 nan 0.000 0.425 27 R N 1.665 122.070 120.500 -0.158 0.000 2.276 27 R HA 0.265 4.606 4.340 0.001 0.000 0.195 27 R C 0.018 176.237 176.300 -0.135 0.000 0.908 27 R CA 0.069 56.084 56.100 -0.142 0.000 1.083 27 R CB 0.960 31.137 30.300 -0.204 0.000 1.182 27 R HN 0.612 nan 8.270 nan 0.000 0.608 28 Q N 0.398 120.066 119.800 -0.221 0.000 2.426 28 Q HA 0.456 4.796 4.340 0.001 0.000 0.278 28 Q C -1.776 173.998 176.000 -0.376 0.000 1.007 28 Q CA -0.555 55.092 55.803 -0.260 0.000 0.850 28 Q CB 2.023 30.636 28.738 -0.208 0.000 1.427 28 Q HN 0.012 nan 8.270 nan 0.000 0.391 29 I N 1.643 121.946 120.570 -0.445 0.000 2.689 29 I HA 0.493 4.664 4.170 0.001 0.000 0.299 29 I C -0.889 174.924 176.117 -0.508 0.000 1.059 29 I CA -0.751 60.192 61.300 -0.595 0.000 1.055 29 I CB 2.490 40.044 38.000 -0.744 0.000 1.243 29 I HN 0.631 nan 8.210 nan 0.000 0.425 30 E N 5.318 125.201 120.200 -0.528 0.000 2.272 30 E HA 0.701 5.052 4.350 0.001 0.000 0.269 30 E C -1.673 174.734 176.600 -0.323 0.000 0.877 30 E CA -0.740 55.448 56.400 -0.354 0.000 0.755 30 E CB 3.114 32.649 29.700 -0.275 0.000 1.192 30 E HN 0.407 nan 8.360 nan 0.000 0.422 31 L N -0.762 120.356 121.223 -0.174 0.000 2.540 31 L HA 0.733 5.074 4.340 0.001 0.000 0.256 31 L C -0.657 176.263 176.870 0.083 0.000 1.001 31 L CA -0.796 54.032 54.840 -0.019 0.000 0.843 31 L CB 1.767 43.871 42.059 0.076 0.000 1.436 31 L HN 0.471 nan 8.230 nan 0.000 0.410 32 S N 0.033 115.839 115.700 0.177 0.000 2.607 32 S HA 0.954 5.425 4.470 0.001 0.000 0.303 32 S C -0.982 173.891 174.600 0.455 0.000 1.086 32 S CA -0.375 57.975 58.200 0.249 0.000 0.995 32 S CB 1.602 64.896 63.200 0.156 0.000 1.084 32 S HN 1.452 nan 8.310 nan 0.000 0.507 33 Y N -1.257 119.208 120.300 0.276 0.000 2.656 33 Y HA 0.799 5.350 4.550 0.001 0.000 0.334 33 Y C -0.273 175.605 175.900 -0.036 0.000 1.179 33 Y CA -1.021 57.248 58.100 0.281 0.000 1.050 33 Y CB 1.093 39.655 38.460 0.170 0.000 1.308 33 Y HN 0.814 nan 8.280 nan 0.000 0.456 34 K N -0.276 119.895 120.400 -0.382 0.000 3.001 34 K HA 0.200 4.521 4.320 0.001 0.000 0.241 34 K C 0.597 177.005 176.600 -0.320 0.000 2.102 34 K CA 0.680 56.576 56.287 -0.650 0.000 1.314 34 K CB 0.389 32.076 32.500 -1.354 0.000 2.395 34 K HN 0.763 nan 8.250 nan 0.000 0.470 35 E N 0.444 120.383 120.200 -0.434 0.000 2.562 35 E HA 0.374 4.725 4.350 0.001 0.000 0.214 35 E C -0.183 176.179 176.600 -0.397 0.000 0.979 35 E CA -0.042 56.148 56.400 -0.351 0.000 1.002 35 E CB 1.893 31.341 29.700 -0.419 0.000 1.048 35 E HN 0.224 nan 8.360 nan 0.000 0.488 36 A N 0.972 123.679 122.820 -0.190 0.000 2.557 36 A HA 0.560 4.881 4.320 0.001 0.000 0.292 36 A C -1.246 176.494 177.584 0.259 0.000 1.139 36 A CA -0.790 51.232 52.037 -0.025 0.000 0.665 36 A CB 0.803 19.728 19.000 -0.126 0.000 1.285 36 A HN 0.039 nan 8.150 nan 0.000 0.433 37 I N 1.072 121.798 120.570 0.260 0.000 2.472 37 I HA 0.459 4.629 4.170 0.001 0.000 0.290 37 I C 1.140 177.432 176.117 0.290 0.000 1.016 37 I CA 0.718 62.206 61.300 0.314 0.000 1.348 37 I CB 0.763 38.909 38.000 0.242 0.000 1.417 37 I HN 0.889 nan 8.210 nan 0.000 0.521 38 G N 4.367 113.324 108.800 0.263 0.000 2.487 38 G HA2 0.114 4.075 3.960 0.001 0.000 0.212 38 G HA3 0.114 4.075 3.960 0.001 0.000 0.212 38 G C -0.055 174.900 174.900 0.091 0.000 1.988 38 G CA -0.014 45.123 45.100 0.061 0.000 0.724 38 G HN 0.554 nan 8.290 nan 0.000 0.755 39 S N 0.087 115.828 115.700 0.067 0.000 2.572 39 S HA 0.481 4.952 4.470 0.001 0.000 0.279 39 S C -1.127 173.565 174.600 0.153 0.000 1.341 39 S CA 0.126 58.362 58.200 0.060 0.000 1.043 39 S CB 0.912 64.115 63.200 0.006 0.000 0.887 39 S HN 0.382 nan 8.310 nan 0.000 0.516 40 F N 2.067 121.975 119.950 -0.069 0.000 2.689 40 F HA 0.457 4.985 4.527 0.001 0.000 0.332 40 F C -0.841 174.883 175.800 -0.127 0.000 1.209 40 F CA -0.294 57.660 58.000 -0.076 0.000 1.028 40 F CB 1.180 40.179 39.000 -0.003 0.000 1.291 40 F HN 0.589 nan 8.300 nan 0.000 0.500 41 S N 5.268 120.658 115.700 -0.517 0.000 2.668 41 S HA 0.799 5.270 4.470 0.001 0.000 0.277 41 S C -1.585 172.677 174.600 -0.563 0.000 1.170 41 S CA -0.716 57.223 58.200 -0.434 0.000 0.994 41 S CB 1.128 64.131 63.200 -0.327 0.000 1.051 41 S HN 0.483 nan 8.310 nan 0.000 0.484 42 V N 3.840 123.431 119.914 -0.539 0.000 2.612 42 V HA 0.565 4.686 4.120 0.001 0.000 0.301 42 V C -0.003 175.742 176.094 -0.582 0.000 1.046 42 V CA -0.912 60.999 62.300 -0.649 0.000 0.946 42 V CB 1.423 32.759 31.823 -0.812 0.000 1.003 42 V HN 0.920 nan 8.190 nan 0.000 0.459 43 I N 3.332 123.595 120.570 -0.511 0.000 2.362 43 I HA 0.440 4.611 4.170 0.001 0.000 0.289 43 I C -0.798 175.109 176.117 -0.351 0.000 0.994 43 I CA -0.338 60.767 61.300 -0.326 0.000 1.158 43 I CB 1.107 38.976 38.000 -0.219 0.000 1.315 43 I HN 0.559 nan 8.210 nan 0.000 0.451 44 Y N 3.058 123.305 120.300 -0.088 0.000 2.565 44 Y HA 0.326 4.877 4.550 0.001 0.000 0.325 44 Y C 0.236 176.055 175.900 -0.135 0.000 1.221 44 Y CA -0.661 57.385 58.100 -0.089 0.000 1.316 44 Y CB 0.672 39.095 38.460 -0.061 0.000 1.404 44 Y HN 0.435 nan 8.280 nan 0.000 0.527 45 D N 0.812 121.213 120.400 0.002 0.000 2.198 45 D HA 0.240 4.881 4.640 0.001 0.000 0.245 45 D C -1.347 174.981 176.300 0.047 0.000 1.079 45 D CA -0.220 53.670 54.000 -0.183 0.000 0.854 45 D CB 0.713 41.200 40.800 -0.523 0.000 1.148 45 D HN 0.396 nan 8.370 nan 0.000 0.456 46 L N 4.814 126.096 121.223 0.097 0.000 2.408 46 L HA 0.368 4.709 4.340 0.001 0.000 0.257 46 L C -0.536 176.386 176.870 0.086 0.000 1.053 46 L CA -0.291 54.618 54.840 0.114 0.000 0.922 46 L CB -0.636 41.523 42.059 0.167 0.000 1.261 46 L HN 0.708 nan 8.230 nan 0.000 0.458 47 N N 3.183 121.928 118.700 0.075 0.000 2.758 47 N HA -0.201 4.539 4.740 0.001 0.000 0.248 47 N C 0.973 176.550 175.510 0.112 0.000 1.076 47 N CA 0.727 53.827 53.050 0.084 0.000 0.696 47 N CB -0.717 37.802 38.487 0.053 0.000 0.979 47 N HN 1.013 nan 8.380 nan 0.000 0.550 48 G N -1.351 107.538 108.800 0.150 0.000 2.241 48 G HA2 -0.279 3.682 3.960 0.001 0.000 0.244 48 G HA3 -0.279 3.682 3.960 0.001 0.000 0.244 48 G C -0.364 174.600 174.900 0.106 0.000 0.998 48 G CA 0.411 45.619 45.100 0.179 0.000 0.621 48 G HN 0.467 nan 8.290 nan 0.000 0.519 49 D N 2.092 122.541 120.400 0.082 0.000 2.217 49 D HA 0.509 5.150 4.640 0.001 0.000 0.243 49 D C -2.032 174.307 176.300 0.066 0.000 1.054 49 D CA -1.469 52.575 54.000 0.072 0.000 0.838 49 D CB 2.204 43.057 40.800 0.090 0.000 1.162 49 D HN 0.151 nan 8.370 nan 0.000 0.472 50 P HA 0.068 nan 4.420 nan 0.000 0.267 50 P C -0.800 176.555 177.300 0.092 0.000 1.205 50 P CA -0.201 62.906 63.100 0.013 0.000 0.765 50 P CB 0.308 31.987 31.700 -0.034 0.000 0.828 51 F N 2.862 122.796 119.950 -0.026 0.000 2.427 51 F HA 0.267 4.794 4.527 0.000 0.000 0.348 51 F C 0.565 176.332 175.800 -0.055 0.000 1.125 51 F CA -0.592 57.398 58.000 -0.017 0.000 0.989 51 F CB 1.421 40.430 39.000 0.016 0.000 1.165 51 F HN 0.173 nan 8.300 nan 0.000 0.442 52 S N 4.422 119.922 115.700 -0.334 0.000 2.506 52 S HA 0.332 4.803 4.470 0.001 0.000 0.291 52 S C 0.645 175.167 174.600 -0.130 0.000 1.230 52 S CA -0.052 58.009 58.200 -0.233 0.000 1.107 52 S CB -0.466 62.565 63.200 -0.281 0.000 0.942 52 S HN 0.954 nan 8.310 nan 0.000 0.502 53 G N 5.632 114.427 108.800 -0.009 0.000 2.667 53 G HA2 0.372 4.332 3.960 0.001 0.000 0.250 53 G HA3 0.372 4.332 3.960 0.001 0.000 0.250 53 G C -2.760 172.101 174.900 -0.064 0.000 1.212 53 G CA -1.207 43.946 45.100 0.088 0.000 0.874 53 G HN 0.463 nan 8.290 nan 0.000 0.561 54 P HA 0.164 nan 4.420 nan 0.000 0.271 54 P C -0.380 176.553 177.300 -0.611 0.000 1.216 54 P CA 0.115 63.069 63.100 -0.244 0.000 0.771 54 P CB 0.633 32.261 31.700 -0.121 0.000 0.864 55 K N 2.926 123.000 120.400 -0.542 0.000 2.276 55 K HA 0.192 4.513 4.320 0.001 0.000 0.285 55 K C -0.112 176.097 176.600 -0.652 0.000 1.062 55 K CA -0.282 55.681 56.287 -0.540 0.000 0.918 55 K CB 0.389 32.710 32.500 -0.298 0.000 1.055 55 K HN 0.549 nan 8.250 nan 0.000 0.477 56 H N 2.573 121.455 119.070 -0.314 0.000 2.643 56 H HA 0.146 4.703 4.556 0.002 0.000 0.259 56 H C -0.412 174.786 175.328 -0.216 0.000 1.298 56 H CA -0.464 55.353 56.048 -0.386 0.000 1.301 56 H CB 0.334 29.582 29.762 -0.856 0.000 1.422 56 H HN 0.452 nan 8.280 nan 0.000 0.521 57 T N 1.234 115.744 114.554 -0.072 0.000 2.907 57 T HA 0.240 4.591 4.350 0.001 0.000 0.284 57 T C 0.661 175.338 174.700 -0.038 0.000 1.004 57 T CA -0.657 61.411 62.100 -0.054 0.000 1.063 57 T CB 1.916 70.741 68.868 -0.072 0.000 0.992 57 T HN 0.434 nan 8.240 nan 0.000 0.483 58 S N 0.907 116.574 115.700 -0.054 0.000 2.449 58 S HA 0.297 4.768 4.470 0.001 0.000 0.310 58 S C 0.863 175.399 174.600 -0.106 0.000 1.096 58 S CA -0.901 57.246 58.200 -0.088 0.000 1.095 58 S CB 0.771 63.876 63.200 -0.158 0.000 1.007 58 S HN 0.644 nan 8.310 nan 0.000 0.474 59 K N 3.131 123.480 120.400 -0.084 0.000 2.504 59 K HA 0.116 4.436 4.320 0.001 0.000 0.195 59 K C 0.196 176.748 176.600 -0.080 0.000 1.036 59 K CA 0.246 56.494 56.287 -0.065 0.000 0.984 59 K CB -0.328 32.148 32.500 -0.040 0.000 0.788 59 K HN 0.606 nan 8.250 nan 0.000 0.488 60 L N 2.900 124.026 121.223 -0.162 0.000 2.514 60 L HA -0.014 4.327 4.340 0.001 0.000 0.280 60 L C -1.347 175.498 176.870 -0.041 0.000 1.223 60 L CA -0.928 53.813 54.840 -0.164 0.000 0.864 60 L CB -0.033 41.699 42.059 -0.545 0.000 1.118 60 L HN -0.020 nan 8.230 nan 0.000 0.494 61 P HA -0.064 nan 4.420 nan 0.000 0.286 61 P C -0.382 177.058 177.300 0.233 0.000 1.577 61 P CA 0.131 63.307 63.100 0.127 0.000 0.805 61 P CB -0.173 31.591 31.700 0.106 0.000 1.706 62 Y N 1.054 121.342 120.300 -0.020 0.000 2.223 62 Y HA 0.309 4.860 4.550 0.002 0.000 0.352 62 Y C 1.684 177.503 175.900 -0.135 0.000 1.293 62 Y CA -1.139 56.920 58.100 -0.068 0.000 1.601 62 Y CB -0.411 38.035 38.460 -0.022 0.000 1.407 62 Y HN -0.059 nan 8.280 nan 0.000 0.639 63 K N 0.792 121.088 120.400 -0.172 0.000 2.172 63 K HA 0.474 4.795 4.320 0.001 0.000 0.276 63 K C -0.654 175.883 176.600 -0.105 0.000 1.013 63 K CA -0.755 55.390 56.287 -0.236 0.000 0.913 63 K CB -0.568 31.657 32.500 -0.459 0.000 1.055 63 K HN 0.711 nan 8.250 nan 0.000 0.461 64 N N 0.060 118.763 118.700 0.005 0.000 2.498 64 N HA 0.502 5.243 4.740 0.001 0.000 0.287 64 N C -1.031 174.540 175.510 0.101 0.000 1.097 64 N CA -0.670 52.416 53.050 0.059 0.000 0.973 64 N CB 2.148 40.646 38.487 0.018 0.000 1.153 64 N HN 0.415 nan 8.380 nan 0.000 0.472 65 V N 1.214 121.177 119.914 0.082 0.000 2.577 65 V HA 0.342 4.463 4.120 0.001 0.000 0.294 65 V C -1.133 174.923 176.094 -0.064 0.000 1.052 65 V CA -0.754 61.582 62.300 0.059 0.000 0.891 65 V CB 0.908 32.786 31.823 0.092 0.000 1.017 65 V HN 0.577 nan 8.190 nan 0.000 0.436 66 K N 5.842 126.219 120.400 -0.038 0.000 2.174 66 K HA 0.619 4.940 4.320 0.001 0.000 0.275 66 K C -0.526 176.013 176.600 -0.101 0.000 1.015 66 K CA -0.294 55.934 56.287 -0.098 0.000 0.933 66 K CB 1.521 33.981 32.500 -0.067 0.000 1.025 66 K HN 0.706 nan 8.250 nan 0.000 0.463 67 I N 3.579 124.011 120.570 -0.230 0.000 2.555 67 I HA 0.102 4.273 4.170 0.001 0.000 0.275 67 I C -0.268 175.648 176.117 -0.336 0.000 1.082 67 I CA -0.345 60.731 61.300 -0.373 0.000 1.167 67 I CB 0.940 38.562 38.000 -0.631 0.000 1.312 67 I HN 0.443 nan 8.210 nan 0.000 0.493 68 E N 6.142 126.254 120.200 -0.147 0.000 2.257 68 E HA 0.302 4.653 4.350 0.001 0.000 0.278 68 E C -0.943 175.634 176.600 -0.039 0.000 1.049 68 E CA -0.486 55.866 56.400 -0.080 0.000 0.876 68 E CB 1.432 31.131 29.700 -0.001 0.000 1.035 68 E HN 0.323 nan 8.360 nan 0.000 0.419 69 L N -0.461 120.743 121.223 -0.032 0.000 2.329 69 L HA 0.423 4.764 4.340 0.001 0.000 0.279 69 L C 0.534 177.480 176.870 0.127 0.000 1.014 69 L CA -1.122 53.752 54.840 0.057 0.000 0.814 69 L CB 0.476 42.557 42.059 0.037 0.000 1.257 69 L HN 0.252 nan 8.230 nan 0.000 0.424 70 K N 2.785 123.266 120.400 0.135 0.000 2.307 70 K HA 0.095 4.416 4.320 0.001 0.000 0.219 70 K C -0.328 176.375 176.600 0.173 0.000 1.220 70 K CA 0.307 56.675 56.287 0.135 0.000 1.208 70 K CB -1.679 30.877 32.500 0.092 0.000 1.270 70 K HN 0.563 nan 8.250 nan 0.000 0.225 71 F N 2.577 122.572 119.950 0.076 0.000 2.418 71 F HA 0.387 4.915 4.527 0.001 0.000 0.341 71 F C -0.727 175.126 175.800 0.089 0.000 1.120 71 F CA -2.137 55.926 58.000 0.104 0.000 1.232 71 F CB 1.545 40.603 39.000 0.097 0.000 1.175 71 F HN 0.286 nan 8.300 nan 0.000 0.569 72 P HA 0.052 nan 4.420 nan 0.000 0.257 72 P C 0.217 177.371 177.300 -0.243 0.000 1.281 72 P CA 0.456 62.890 63.100 -1.110 0.000 0.826 72 P CB 0.143 31.077 31.700 -1.277 0.000 1.237 73 D N 0.714 121.058 120.400 -0.094 0.000 2.183 73 D HA -0.084 4.557 4.640 0.001 0.000 0.203 73 D C 0.666 176.989 176.300 0.038 0.000 0.969 73 D CA 0.697 54.701 54.000 0.006 0.000 0.842 73 D CB 0.312 41.107 40.800 -0.008 0.000 0.957 73 D HN 0.336 nan 8.370 nan 0.000 0.484 74 E N -0.987 119.240 120.200 0.046 0.000 2.227 74 E HA 0.464 4.815 4.350 0.001 0.000 0.268 74 E C -1.126 175.513 176.600 0.066 0.000 0.907 74 E CA -0.808 55.552 56.400 -0.067 0.000 0.786 74 E CB 1.117 30.816 29.700 -0.002 0.000 1.191 74 E HN 0.047 nan 8.360 nan 0.000 0.411 75 F N 0.681 120.701 119.950 0.118 0.000 2.773 75 F HA 0.404 4.932 4.527 0.002 0.000 0.314 75 F C -1.951 173.933 175.800 0.140 0.000 1.160 75 F CA -1.457 56.627 58.000 0.140 0.000 0.920 75 F CB 0.262 39.343 39.000 0.135 0.000 1.323 75 F HN 0.223 nan 8.300 nan 0.000 0.457 76 L N 2.151 123.636 121.223 0.437 0.000 2.410 76 L HA 0.253 4.594 4.340 0.001 0.000 0.273 76 L C 1.158 178.260 176.870 0.386 0.000 1.144 76 L CA 0.469 55.514 54.840 0.341 0.000 0.863 76 L CB 0.445 42.700 42.059 0.326 0.000 1.140 76 L HN 0.993 nan 8.230 nan 0.000 0.463 77 E N 1.193 121.544 120.200 0.252 0.000 2.490 77 E HA 0.141 4.492 4.350 0.001 0.000 0.209 77 E C 0.148 176.848 176.600 0.168 0.000 0.971 77 E CA -0.111 56.429 56.400 0.233 0.000 0.988 77 E CB 0.735 30.528 29.700 0.155 0.000 1.029 77 E HN 0.393 nan 8.360 nan 0.000 0.496 78 S N 0.042 115.840 115.700 0.164 0.000 2.537 78 S HA 0.500 4.971 4.470 0.001 0.000 0.270 78 S C -1.700 172.973 174.600 0.122 0.000 1.142 78 S CA -0.636 57.626 58.200 0.102 0.000 0.870 78 S CB 2.147 65.374 63.200 0.045 0.000 1.112 78 S HN 0.043 nan 8.310 nan 0.000 0.466 79 V N 3.848 123.778 119.914 0.026 0.000 2.569 79 V HA 0.791 4.912 4.120 0.001 0.000 0.301 79 V C -0.388 175.453 176.094 -0.421 0.000 1.044 79 V CA -0.305 61.970 62.300 -0.042 0.000 0.874 79 V CB 1.595 33.524 31.823 0.177 0.000 1.002 79 V HN 1.096 nan 8.190 nan 0.000 0.424 80 S N 2.940 118.236 115.700 -0.674 0.000 2.661 80 S HA 1.047 5.518 4.470 0.001 0.000 0.285 80 S C -0.262 173.561 174.600 -1.295 0.000 1.138 80 S CA -0.154 57.377 58.200 -1.115 0.000 0.855 80 S CB 2.567 65.356 63.200 -0.686 0.000 1.136 80 S HN 1.536 nan 8.310 nan 0.000 0.484 81 G N -0.372 107.493 108.800 -1.560 0.000 2.341 81 G HA2 0.513 4.474 3.960 0.001 0.000 0.299 81 G HA3 0.513 4.474 3.960 0.001 0.000 0.299 81 G C -2.595 171.966 174.900 -0.566 0.000 1.274 81 G CA -0.679 43.934 45.100 -0.812 0.000 0.853 81 G HN 0.654 nan 8.290 nan 0.000 0.493 82 Y N -0.024 120.340 120.300 0.107 0.000 2.477 82 Y HA 0.651 5.202 4.550 0.001 0.000 0.347 82 Y C 0.226 176.256 175.900 0.216 0.000 0.981 82 Y CA -0.482 57.734 58.100 0.193 0.000 1.033 82 Y CB 2.874 41.400 38.460 0.111 0.000 1.245 82 Y HN 0.671 nan 8.280 nan 0.000 0.455 83 T N -0.122 114.635 114.554 0.337 0.000 2.829 83 T HA 0.914 5.265 4.350 0.001 0.000 0.280 83 T C -0.136 174.685 174.700 0.202 0.000 0.999 83 T CA -0.852 61.385 62.100 0.227 0.000 0.983 83 T CB 1.773 70.737 68.868 0.161 0.000 0.968 83 T HN 1.017 nan 8.240 nan 0.000 0.446 84 G N 2.157 111.056 108.800 0.164 0.000 2.579 84 G HA2 0.651 4.611 3.960 0.001 0.000 0.292 84 G HA3 0.651 4.611 3.960 0.001 0.000 0.292 84 G C -3.410 171.582 174.900 0.153 0.000 1.484 84 G CA -1.252 43.936 45.100 0.146 0.000 0.813 84 G HN 0.575 nan 8.290 nan 0.000 0.515 85 P HA 0.417 nan 4.420 nan 0.000 0.272 85 P C -1.268 176.193 177.300 0.269 0.000 1.230 85 P CA -0.298 62.903 63.100 0.169 0.000 0.788 85 P CB 0.975 32.746 31.700 0.118 0.000 0.949 86 F N 1.423 121.413 119.950 0.066 0.000 2.610 86 F HA 0.283 4.810 4.527 0.001 0.000 0.355 86 F C 1.057 176.893 175.800 0.061 0.000 1.140 86 F CA -0.709 57.334 58.000 0.071 0.000 1.037 86 F CB 0.789 39.846 39.000 0.096 0.000 1.287 86 F HN 0.139 nan 8.300 nan 0.000 0.457 87 S N 3.410 119.075 115.700 -0.058 0.000 2.368 87 S HA -0.105 4.365 4.470 0.001 0.000 0.225 87 S C 2.259 176.635 174.600 -0.373 0.000 1.030 87 S CA 1.429 59.532 58.200 -0.161 0.000 0.999 87 S CB -0.157 63.029 63.200 -0.023 0.000 0.844 87 S HN 0.766 nan 8.310 nan 0.000 0.459 88 A N 1.628 124.047 122.820 -0.669 0.000 1.873 88 A HA -0.079 4.242 4.320 0.001 0.000 0.218 88 A C 1.539 178.842 177.584 -0.467 0.000 1.193 88 A CA 1.328 53.050 52.037 -0.524 0.000 0.629 88 A CB -0.686 18.039 19.000 -0.458 0.000 0.826 88 A HN 0.511 nan 8.150 nan 0.000 0.447 89 L N -1.787 119.046 121.223 -0.651 0.000 2.851 89 L HA 0.450 4.791 4.340 0.001 0.000 0.237 89 L C 1.049 177.789 176.870 -0.217 0.000 1.257 89 L CA 0.163 54.832 54.840 -0.285 0.000 1.061 89 L CB -0.586 41.380 42.059 -0.155 0.000 1.372 89 L HN 0.565 nan 8.230 nan 0.000 0.493 90 A N -0.148 122.554 122.820 -0.197 0.000 2.872 90 A HA -0.220 4.101 4.320 0.001 0.000 0.273 90 A C 0.607 178.161 177.584 -0.050 0.000 1.442 90 A CA 1.295 53.271 52.037 -0.102 0.000 0.801 90 A CB -2.132 16.827 19.000 -0.068 0.000 1.031 90 A HN 0.493 nan 8.150 nan 0.000 0.582 91 T N -0.269 114.258 114.554 -0.044 0.000 2.791 91 T HA 0.590 4.941 4.350 0.001 0.000 0.288 91 T C -0.713 174.007 174.700 0.032 0.000 0.999 91 T CA -1.210 60.893 62.100 0.006 0.000 0.952 91 T CB 1.345 70.230 68.868 0.028 0.000 0.938 91 T HN 0.207 nan 8.240 nan 0.000 0.444 92 P HA 0.015 nan 4.420 nan 0.000 0.223 92 P C 0.736 178.067 177.300 0.051 0.000 1.151 92 P CA 0.458 63.581 63.100 0.039 0.000 0.787 92 P CB 0.050 31.766 31.700 0.027 0.000 0.788 93 T N 1.392 115.976 114.554 0.050 0.000 2.907 93 T HA 0.304 4.654 4.350 0.001 0.000 0.298 93 T C -2.426 172.319 174.700 0.074 0.000 1.017 93 T CA -1.807 60.324 62.100 0.052 0.000 1.118 93 T CB 0.123 69.015 68.868 0.039 0.000 0.948 93 T HN -0.101 nan 8.240 nan 0.000 0.531 94 P HA 0.183 nan 4.420 nan 0.000 0.266 94 P C -1.092 176.267 177.300 0.098 0.000 1.193 94 P CA -0.171 62.983 63.100 0.091 0.000 0.770 94 P CB 0.527 32.271 31.700 0.074 0.000 0.836 95 V N 2.019 122.009 119.914 0.127 0.000 3.130 95 V HA 0.341 4.462 4.120 0.001 0.000 0.310 95 V C -0.177 175.995 176.094 0.130 0.000 1.158 95 V CA -0.957 61.424 62.300 0.135 0.000 1.029 95 V CB 2.445 34.386 31.823 0.196 0.000 1.057 95 V HN 0.413 nan 8.190 nan 0.000 0.436 96 V N 2.178 122.167 119.914 0.125 0.000 2.408 96 V HA 0.464 4.584 4.120 0.001 0.000 0.267 96 V C 1.087 177.276 176.094 0.157 0.000 1.047 96 V CA -0.054 62.338 62.300 0.153 0.000 0.937 96 V CB 0.958 32.873 31.823 0.152 0.000 0.999 96 V HN 0.814 nan 8.190 nan 0.000 0.472 97 R N 3.715 124.314 120.500 0.166 0.000 2.062 97 R HA 0.164 4.505 4.340 0.001 0.000 0.226 97 R C 1.112 177.479 176.300 0.110 0.000 1.125 97 R CA 1.368 57.525 56.100 0.095 0.000 0.966 97 R CB -0.425 29.922 30.300 0.079 0.000 0.861 97 R HN 0.933 nan 8.270 nan 0.000 0.433 98 S N -0.535 115.273 115.700 0.179 0.000 2.564 98 S HA 0.591 5.062 4.470 0.001 0.000 0.274 98 S C -1.468 173.199 174.600 0.111 0.000 1.124 98 S CA -0.846 57.439 58.200 0.142 0.000 0.869 98 S CB 1.464 64.745 63.200 0.135 0.000 1.105 98 S HN -0.038 nan 8.310 nan 0.000 0.472 99 L N 2.335 123.569 121.223 0.017 0.000 2.408 99 L HA 0.783 5.124 4.340 0.001 0.000 0.268 99 L C -0.320 176.351 176.870 -0.330 0.000 0.986 99 L CA 0.117 54.848 54.840 -0.181 0.000 0.820 99 L CB 2.151 44.135 42.059 -0.125 0.000 1.303 99 L HN 1.005 nan 8.230 nan 0.000 0.411 100 T N 2.608 116.853 114.554 -0.515 0.000 2.906 100 T HA 0.609 4.960 4.350 0.001 0.000 0.302 100 T C -0.918 173.505 174.700 -0.461 0.000 1.002 100 T CA -0.301 61.561 62.100 -0.398 0.000 0.988 100 T CB 0.001 68.746 68.868 -0.205 0.000 0.972 100 T HN 0.114 nan 8.240 nan 0.000 0.447 101 F N 3.191 123.246 119.950 0.174 0.000 2.394 101 F HA 0.728 5.256 4.527 0.002 0.000 0.340 101 F C 0.553 176.494 175.800 0.235 0.000 1.105 101 F CA -0.911 57.207 58.000 0.198 0.000 1.124 101 F CB 1.639 40.773 39.000 0.224 0.000 1.145 101 F HN 0.515 nan 8.300 nan 0.000 0.505 102 K N 1.044 121.654 120.400 0.351 0.000 2.427 102 K HA 0.578 4.899 4.320 0.001 0.000 0.252 102 K C -0.611 176.120 176.600 0.218 0.000 0.931 102 K CA -0.521 55.908 56.287 0.238 0.000 0.793 102 K CB 1.713 34.280 32.500 0.113 0.000 1.211 102 K HN 0.766 nan 8.250 nan 0.000 0.426 103 T N -0.474 114.181 114.554 0.168 0.000 2.949 103 T HA 0.237 4.588 4.350 0.001 0.000 0.287 103 T C 0.985 175.648 174.700 -0.061 0.000 1.034 103 T CA -0.227 61.912 62.100 0.065 0.000 1.018 103 T CB 1.115 70.039 68.868 0.093 0.000 1.135 103 T HN 0.764 nan 8.240 nan 0.000 0.532 104 N N 0.905 119.451 118.700 -0.257 0.000 2.149 104 N HA -0.139 4.602 4.740 0.001 0.000 0.188 104 N C 0.785 176.186 175.510 -0.180 0.000 1.019 104 N CA 0.575 53.444 53.050 -0.300 0.000 0.857 104 N CB -0.367 37.697 38.487 -0.705 0.000 0.997 104 N HN 0.534 nan 8.380 nan 0.000 0.426 105 K N 0.630 120.933 120.400 -0.162 0.000 3.277 105 K HA 0.102 4.423 4.320 0.001 0.000 0.280 105 K C 0.784 177.352 176.600 -0.052 0.000 1.182 105 K CA 0.422 56.657 56.287 -0.086 0.000 1.219 105 K CB -0.258 32.205 32.500 -0.063 0.000 1.373 105 K HN 0.488 nan 8.250 nan 0.000 0.392 106 G N 2.009 110.780 108.800 -0.048 0.000 2.249 106 G HA2 -0.375 3.586 3.960 0.001 0.000 0.273 106 G HA3 -0.375 3.586 3.960 0.001 0.000 0.273 106 G C 0.104 174.974 174.900 -0.050 0.000 0.995 106 G CA 0.626 45.702 45.100 -0.040 0.000 0.671 106 G HN 0.462 nan 8.290 nan 0.000 0.539 107 R N 0.284 120.754 120.500 -0.051 0.000 2.357 107 R HA 0.542 4.882 4.340 0.001 0.000 0.296 107 R C 0.371 176.586 176.300 -0.142 0.000 1.052 107 R CA 0.408 56.420 56.100 -0.145 0.000 0.988 107 R CB 1.152 31.321 30.300 -0.218 0.000 1.025 107 R HN 0.231 nan 8.270 nan 0.000 0.469 108 T N 1.464 115.887 114.554 -0.218 0.000 2.786 108 T HA 0.358 4.709 4.350 0.001 0.000 0.283 108 T C -0.609 173.958 174.700 -0.222 0.000 0.992 108 T CA -0.715 61.321 62.100 -0.107 0.000 0.954 108 T CB 0.385 69.212 68.868 -0.068 0.000 0.934 108 T HN 0.384 nan 8.240 nan 0.000 0.440 109 F N 4.082 124.068 119.950 0.060 0.000 2.573 109 F HA 0.433 4.961 4.527 0.002 0.000 0.349 109 F C 1.795 177.458 175.800 -0.229 0.000 1.213 109 F CA -0.497 57.550 58.000 0.078 0.000 1.300 109 F CB -0.311 38.919 39.000 0.384 0.000 1.661 109 F HN 0.968 nan 8.300 nan 0.000 0.616 110 G N 2.872 111.516 108.800 -0.260 0.000 2.882 110 G HA2 -0.180 3.781 3.960 0.001 0.000 0.229 110 G HA3 -0.180 3.781 3.960 0.001 0.000 0.229 110 G C -2.398 172.144 174.900 -0.597 0.000 0.894 110 G CA -1.072 43.810 45.100 -0.363 0.000 0.963 110 G HN 0.291 nan 8.290 nan 0.000 0.415 111 P HA -0.045 nan 4.420 nan 0.000 0.255 111 P C -0.746 176.318 177.300 -0.393 0.000 1.151 111 P CA 0.966 63.894 63.100 -0.287 0.000 0.767 111 P CB -0.071 31.533 31.700 -0.161 0.000 0.736 112 Y N 3.462 123.632 120.300 -0.215 0.000 2.356 112 Y HA 0.592 5.144 4.550 0.002 0.000 0.334 112 Y C 1.249 176.993 175.900 -0.259 0.000 0.958 112 Y CA 0.317 58.136 58.100 -0.469 0.000 1.196 112 Y CB 1.155 39.304 38.460 -0.518 0.000 1.137 112 Y HN 0.723 nan 8.280 nan 0.000 0.485 113 G N 2.405 111.226 108.800 0.035 0.000 2.422 113 G HA2 -0.121 3.840 3.960 0.001 0.000 0.607 113 G HA3 -0.121 3.840 3.960 0.001 0.000 0.607 113 G C -1.701 173.215 174.900 0.027 0.000 1.270 113 G CA -1.262 43.911 45.100 0.120 0.000 0.992 113 G HN 0.363 nan 8.290 nan 0.000 0.499 114 D N 0.966 121.346 120.400 -0.033 0.000 2.264 114 D HA 0.459 5.100 4.640 0.001 0.000 0.250 114 D C 0.661 176.865 176.300 -0.160 0.000 1.113 114 D CA -0.029 53.912 54.000 -0.098 0.000 0.871 114 D CB 1.196 41.916 40.800 -0.135 0.000 1.167 114 D HN 0.403 nan 8.370 nan 0.000 0.447 115 E N 2.113 122.151 120.200 -0.270 0.000 2.594 115 E HA 0.042 4.393 4.350 0.001 0.000 0.300 115 E C -0.275 175.750 176.600 -0.958 0.000 1.568 115 E CA -0.108 55.897 56.400 -0.658 0.000 1.811 115 E CB -0.099 29.290 29.700 -0.518 0.000 1.458 115 E HN 0.474 nan 8.360 nan 0.000 0.470 116 E N -0.160 119.720 120.200 -0.533 0.000 2.199 116 E HA 0.685 5.036 4.350 0.001 0.000 0.269 116 E C 0.309 176.858 176.600 -0.086 0.000 0.899 116 E CA -0.974 55.239 56.400 -0.312 0.000 0.772 116 E CB 1.974 31.588 29.700 -0.143 0.000 1.155 116 E HN 0.144 nan 8.360 nan 0.000 0.408 117 G N 1.143 109.995 108.800 0.086 0.000 2.320 117 G HA2 0.079 4.040 3.960 0.001 0.000 0.274 117 G HA3 0.079 4.040 3.960 0.001 0.000 0.274 117 G C -1.077 174.041 174.900 0.364 0.000 1.324 117 G CA -0.407 44.844 45.100 0.252 0.000 0.957 117 G HN 0.702 nan 8.290 nan 0.000 0.481 118 T N -0.602 114.139 114.554 0.311 0.000 2.749 118 T HA 0.526 4.877 4.350 0.001 0.000 0.287 118 T C -0.263 174.581 174.700 0.240 0.000 0.970 118 T CA -0.302 61.952 62.100 0.258 0.000 0.980 118 T CB 0.472 69.446 68.868 0.176 0.000 0.924 118 T HN 1.027 nan 8.240 nan 0.000 0.456 119 Y N 6.599 126.878 120.300 -0.036 0.000 2.717 119 Y HA 0.372 4.923 4.550 0.002 0.000 0.330 119 Y C -0.482 175.307 175.900 -0.185 0.000 1.217 119 Y CA -0.942 56.940 58.100 -0.363 0.000 1.506 119 Y CB -0.090 38.184 38.460 -0.311 0.000 1.268 119 Y HN 0.624 nan 8.280 nan 0.000 0.561 120 F N 5.466 124.924 119.950 -0.821 0.000 2.520 120 F HA 0.616 5.144 4.527 0.001 0.000 0.322 120 F C -1.519 173.548 175.800 -1.222 0.000 1.103 120 F CA -1.160 56.335 58.000 -0.841 0.000 0.926 120 F CB 1.431 39.976 39.000 -0.757 0.000 1.154 120 F HN 0.431 nan 8.300 nan 0.000 0.453 121 N N 3.772 121.884 118.700 -0.980 0.000 2.260 121 N HA 0.572 5.313 4.740 0.001 0.000 0.293 121 N C -2.266 172.983 175.510 -0.435 0.000 1.058 121 N CA -0.643 51.886 53.050 -0.869 0.000 0.824 121 N CB 2.118 40.169 38.487 -0.727 0.000 1.551 121 N HN 0.943 nan 8.380 nan 0.000 0.475 122 L N 4.342 125.369 121.223 -0.326 0.000 2.462 122 L HA 0.668 5.009 4.340 0.001 0.000 0.255 122 L C -2.731 174.121 176.870 -0.031 0.000 1.076 122 L CA -1.431 53.344 54.840 -0.108 0.000 0.920 122 L CB 1.351 43.371 42.059 -0.065 0.000 1.214 122 L HN 0.446 nan 8.230 nan 0.000 0.472 123 P HA 0.402 nan 4.420 nan 0.000 0.284 123 P C -0.862 176.474 177.300 0.061 0.000 1.253 123 P CA 0.029 63.144 63.100 0.025 0.000 0.800 123 P CB 1.160 32.871 31.700 0.018 0.000 0.961 124 I N 2.053 122.675 120.570 0.086 0.000 2.382 124 I HA 0.226 4.397 4.170 0.001 0.000 0.286 124 I C 1.369 177.544 176.117 0.097 0.000 1.002 124 I CA -0.170 61.189 61.300 0.098 0.000 1.135 124 I CB 1.900 39.976 38.000 0.128 0.000 1.288 124 I HN 0.436 nan 8.210 nan 0.000 0.448 125 E N 4.478 124.724 120.200 0.076 0.000 2.400 125 E HA 0.041 4.392 4.350 0.001 0.000 0.195 125 E C -0.065 176.578 176.600 0.071 0.000 1.012 125 E CA 0.340 56.782 56.400 0.071 0.000 0.875 125 E CB 0.527 30.258 29.700 0.052 0.000 0.859 125 E HN 0.605 nan 8.360 nan 0.000 0.498 126 N N -0.884 117.853 118.700 0.061 0.000 2.666 126 N HA 0.373 5.114 4.740 0.001 0.000 0.260 126 N C -1.004 174.519 175.510 0.021 0.000 1.077 126 N CA 0.573 53.647 53.050 0.040 0.000 1.026 126 N CB 1.546 40.049 38.487 0.027 0.000 1.653 126 N HN 0.204 nan 8.380 nan 0.000 0.533 127 G N 0.517 109.310 108.800 -0.012 0.000 2.359 127 G HA2 0.402 4.363 3.960 0.001 0.000 0.303 127 G HA3 0.402 4.363 3.960 0.001 0.000 0.303 127 G C -2.484 172.385 174.900 -0.052 0.000 1.293 127 G CA -0.588 44.500 45.100 -0.020 0.000 0.964 127 G HN 0.789 nan 8.290 nan 0.000 0.531 128 L N -0.537 120.665 121.223 -0.036 0.000 2.591 128 L HA 0.678 5.019 4.340 0.001 0.000 0.257 128 L C -0.376 176.502 176.870 0.012 0.000 0.935 128 L CA -0.558 54.250 54.840 -0.054 0.000 0.873 128 L CB 1.898 43.875 42.059 -0.136 0.000 1.397 128 L HN 0.718 nan 8.230 nan 0.000 0.414 129 I N 3.935 124.539 120.570 0.056 0.000 2.529 129 I HA 0.199 4.370 4.170 0.001 0.000 0.284 129 I C 0.575 176.721 176.117 0.049 0.000 1.082 129 I CA 0.138 61.449 61.300 0.019 0.000 1.406 129 I CB 1.115 39.101 38.000 -0.022 0.000 1.405 129 I HN 0.369 nan 8.210 nan 0.000 0.548 130 V N 4.822 124.758 119.914 0.037 0.000 3.382 130 V HA 0.458 4.579 4.120 0.001 0.000 0.296 130 V C 0.333 176.470 176.094 0.072 0.000 1.529 130 V CA 0.395 62.738 62.300 0.072 0.000 1.048 130 V CB 0.704 32.541 31.823 0.024 0.000 0.878 130 V HN 0.973 nan 8.190 nan 0.000 0.442 131 G N -0.522 108.329 108.800 0.085 0.000 2.411 131 G HA2 0.493 4.454 3.960 0.001 0.000 0.295 131 G HA3 0.493 4.454 3.960 0.001 0.000 0.295 131 G C -1.928 173.052 174.900 0.133 0.000 1.542 131 G CA -0.461 44.760 45.100 0.201 0.000 0.814 131 G HN -0.101 nan 8.290 nan 0.000 0.557 132 F N 0.395 120.672 119.950 0.546 0.000 2.532 132 F HA 0.786 5.313 4.527 0.001 0.000 0.321 132 F C 0.367 176.379 175.800 0.354 0.000 1.089 132 F CA -0.697 57.561 58.000 0.430 0.000 0.926 132 F CB 3.005 42.396 39.000 0.653 0.000 1.168 132 F HN 0.624 nan 8.300 nan 0.000 0.459 133 K N 1.323 121.833 120.400 0.184 0.000 2.444 133 K HA 0.942 5.263 4.320 0.001 0.000 0.252 133 K C -0.592 175.573 176.600 -0.724 0.000 0.993 133 K CA -0.526 55.612 56.287 -0.249 0.000 0.847 133 K CB 2.602 34.920 32.500 -0.304 0.000 1.340 133 K HN 0.874 nan 8.250 nan 0.000 0.446 134 G N 0.938 108.918 108.800 -1.367 0.000 2.343 134 G HA2 0.196 4.156 3.960 0.001 0.000 0.289 134 G HA3 0.196 4.156 3.960 0.001 0.000 0.289 134 G C -1.913 172.096 174.900 -1.484 0.000 1.295 134 G CA -1.105 43.149 45.100 -1.409 0.000 0.869 134 G HN 0.581 nan 8.290 nan 0.000 0.522 135 R N 0.365 120.391 120.500 -0.791 0.000 2.409 135 R HA 0.670 5.011 4.340 0.001 0.000 0.313 135 R C -0.916 175.563 176.300 0.299 0.000 0.953 135 R CA -0.649 55.353 56.100 -0.164 0.000 0.849 135 R CB 1.690 31.936 30.300 -0.090 0.000 1.171 135 R HN 0.452 nan 8.270 nan 0.000 0.458 136 T N 0.558 115.472 114.554 0.600 0.000 2.948 136 T HA 0.711 5.062 4.350 0.001 0.000 0.285 136 T C 0.581 175.404 174.700 0.205 0.000 1.019 136 T CA -0.056 62.270 62.100 0.377 0.000 1.013 136 T CB 1.944 70.920 68.868 0.181 0.000 1.117 136 T HN 0.768 nan 8.240 nan 0.000 0.533 137 G N -0.185 108.693 108.800 0.130 0.000 3.432 137 G HA2 0.103 4.064 3.960 0.001 0.000 0.124 137 G HA3 0.103 4.064 3.960 0.001 0.000 0.124 137 G C 0.168 175.104 174.900 0.061 0.000 1.237 137 G CA -0.060 45.093 45.100 0.089 0.000 1.347 137 G HN 0.581 nan 8.290 nan 0.000 0.654 138 D N 0.349 120.781 120.400 0.054 0.000 2.324 138 D HA 0.229 4.869 4.640 0.001 0.000 0.212 138 D C 1.290 177.598 176.300 0.013 0.000 0.984 138 D CA 0.960 54.975 54.000 0.026 0.000 0.885 138 D CB 0.935 41.751 40.800 0.027 0.000 0.996 138 D HN 0.431 nan 8.370 nan 0.000 0.505 139 L N -2.641 118.615 121.223 0.055 0.000 2.441 139 L HA 0.470 4.811 4.340 0.001 0.000 0.240 139 L C -1.305 175.638 176.870 0.122 0.000 1.145 139 L CA -0.916 53.959 54.840 0.058 0.000 1.025 139 L CB 1.290 43.397 42.059 0.079 0.000 1.585 139 L HN -0.301 nan 8.230 nan 0.000 0.410 140 L N 1.766 123.078 121.223 0.149 0.000 2.385 140 L HA 0.271 4.612 4.340 0.001 0.000 0.285 140 L C 0.198 177.148 176.870 0.134 0.000 1.125 140 L CA 0.674 55.617 54.840 0.172 0.000 0.890 140 L CB -0.243 41.906 42.059 0.149 0.000 1.251 140 L HN 0.625 nan 8.230 nan 0.000 0.445 141 D N 2.972 123.444 120.400 0.120 0.000 2.103 141 D HA 0.152 4.793 4.640 0.001 0.000 0.199 141 D C 0.355 176.662 176.300 0.012 0.000 0.978 141 D CA 1.592 55.635 54.000 0.071 0.000 0.829 141 D CB 0.231 41.068 40.800 0.060 0.000 0.981 141 D HN 0.640 nan 8.370 nan 0.000 0.464 142 A N -0.380 122.407 122.820 -0.054 0.000 2.566 142 A HA 0.689 5.010 4.320 0.001 0.000 0.292 142 A C -1.606 175.851 177.584 -0.212 0.000 1.112 142 A CA -0.545 51.413 52.037 -0.131 0.000 0.707 142 A CB 1.575 20.471 19.000 -0.173 0.000 1.302 142 A HN 0.087 nan 8.150 nan 0.000 0.409 143 I N 0.697 121.160 120.570 -0.178 0.000 2.644 143 I HA 0.632 4.803 4.170 0.001 0.000 0.291 143 I C 0.019 176.152 176.117 0.026 0.000 1.180 143 I CA -0.112 61.102 61.300 -0.143 0.000 1.040 143 I CB 2.001 39.936 38.000 -0.109 0.000 1.255 143 I HN 0.975 nan 8.210 nan 0.000 0.422 144 G N 6.463 115.258 108.800 -0.008 0.000 3.105 144 G HA2 0.808 4.769 3.960 0.001 0.000 0.277 144 G HA3 0.808 4.769 3.960 0.001 0.000 0.277 144 G C -1.794 173.157 174.900 0.086 0.000 1.375 144 G CA -0.546 44.541 45.100 -0.022 0.000 0.962 144 G HN 0.486 nan 8.290 nan 0.000 0.541 145 I N -0.516 120.014 120.570 -0.068 0.000 2.752 145 I HA 0.336 4.506 4.170 0.001 0.000 0.295 145 I C -1.182 174.765 176.117 -0.284 0.000 1.219 145 I CA -0.859 60.351 61.300 -0.150 0.000 1.030 145 I CB 2.712 40.749 38.000 0.060 0.000 1.259 145 I HN 0.398 nan 8.210 nan 0.000 0.423 146 H N 6.617 125.641 119.070 -0.077 0.000 2.467 146 H HA 0.675 5.232 4.556 0.002 0.000 0.331 146 H C -0.751 174.541 175.328 -0.059 0.000 1.120 146 H CA -0.192 55.822 56.048 -0.057 0.000 1.270 146 H CB 1.697 31.430 29.762 -0.048 0.000 1.466 146 H HN 0.407 nan 8.280 nan 0.000 0.504 147 M N 0.760 120.414 119.600 0.090 0.000 2.667 147 M HA 0.427 4.908 4.480 0.001 0.000 0.286 147 M C -0.281 176.031 176.300 0.019 0.000 1.270 147 M CA -0.742 54.581 55.300 0.039 0.000 0.826 147 M CB 2.822 35.443 32.600 0.036 0.000 1.743 147 M HN 0.569 nan 8.290 nan 0.000 0.460 148 S N 0.154 115.853 115.700 -0.001 0.000 2.615 148 S HA 0.692 5.163 4.470 0.001 0.000 0.268 148 S C -2.040 172.542 174.600 -0.030 0.000 1.146 148 S CA -0.814 57.374 58.200 -0.019 0.000 0.818 148 S CB 1.252 64.433 63.200 -0.031 0.000 1.111 148 S HN 0.543 nan 8.310 nan 0.000 0.465 149 L N 0.000 121.202 121.223 -0.035 0.000 2.949 149 L HA 0.000 4.341 4.340 0.001 0.000 0.249 149 L CA 0.000 54.813 54.840 -0.046 0.000 0.813 149 L CB 0.000 42.039 42.059 -0.033 0.000 0.961 149 L HN 0.000 nan 8.230 nan 0.000 0.502