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 1vbo_1_F DATA FIRST_RESID 2 DATA SEQUENCE SQTITVGPWG GPGGNGWDDG 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 0.000 174.534 174.600 -0.110 0.000 1.055 2 S CA 0.000 58.145 58.200 -0.092 0.000 1.107 2 S CB 0.000 63.143 63.200 -0.096 0.000 0.593 3 Q N -0.368 119.373 119.800 -0.099 0.000 2.458 3 Q HA 0.864 5.203 4.340 -0.001 0.000 0.282 3 Q C -1.073 174.866 176.000 -0.102 0.000 1.106 3 Q CA -1.015 54.724 55.803 -0.105 0.000 0.814 3 Q CB 2.079 30.775 28.738 -0.071 0.000 1.425 3 Q HN 0.963 nan 8.270 nan 0.000 0.437 4 T N -2.059 112.435 114.554 -0.099 0.000 2.896 4 T HA 0.563 4.913 4.350 -0.001 0.000 0.297 4 T C -0.105 174.599 174.700 0.006 0.000 1.108 4 T CA -0.854 61.211 62.100 -0.059 0.000 1.004 4 T CB 0.855 69.669 68.868 -0.090 0.000 1.159 4 T HN 0.581 nan 8.240 nan 0.000 0.499 5 I N 2.276 122.854 120.570 0.014 0.000 2.662 5 I HA 0.180 4.349 4.170 -0.001 0.000 0.285 5 I C 0.271 176.421 176.117 0.055 0.000 1.161 5 I CA 0.412 61.724 61.300 0.020 0.000 1.415 5 I CB 0.552 38.559 38.000 0.011 0.000 1.385 5 I HN 0.700 nan 8.210 nan 0.000 0.552 6 T N 6.788 121.362 114.554 0.035 0.000 2.786 6 T HA 0.492 4.841 4.350 -0.001 0.000 0.283 6 T C -0.342 174.299 174.700 -0.098 0.000 0.992 6 T CA -0.543 61.555 62.100 -0.002 0.000 0.954 6 T CB 1.418 70.307 68.868 0.034 0.000 0.934 6 T HN 0.418 nan 8.240 nan 0.000 0.440 7 V N 0.850 120.684 119.914 -0.134 0.000 2.864 7 V HA 1.060 5.180 4.120 -0.001 0.000 0.314 7 V C 0.500 176.349 176.094 -0.408 0.000 1.073 7 V CA 0.353 62.542 62.300 -0.186 0.000 0.956 7 V CB 0.955 32.739 31.823 -0.065 0.000 1.023 7 V HN 1.195 nan 8.190 nan 0.000 0.435 8 G N 3.392 111.764 108.800 -0.714 0.000 2.709 8 G HA2 -0.097 3.862 3.960 -0.001 0.000 0.228 8 G HA3 -0.097 3.862 3.960 -0.001 0.000 0.228 8 G C -2.214 172.141 174.900 -0.908 0.000 1.215 8 G CA -0.163 44.091 45.100 -1.409 0.000 1.003 8 G HN 1.211 nan 8.290 nan 0.000 0.584 9 P HA 0.185 nan 4.420 nan 0.000 0.264 9 P C -0.672 176.228 177.300 -0.667 0.000 1.179 9 P CA 0.415 63.167 63.100 -0.579 0.000 0.763 9 P CB 0.235 31.703 31.700 -0.387 0.000 0.806 10 W N 1.823 122.868 121.300 -0.425 0.000 2.429 10 W HA 0.516 5.176 4.660 -0.000 0.000 0.314 10 W C 0.715 176.994 176.519 -0.400 0.000 1.062 10 W CA 0.547 57.570 57.345 -0.537 0.000 1.211 10 W CB 1.907 30.668 29.460 -1.164 0.000 1.305 10 W HN 0.843 nan 8.180 nan 0.000 0.476 11 G N 1.197 109.957 108.800 -0.066 0.000 2.315 11 G HA2 0.253 4.213 3.960 -0.001 0.000 0.296 11 G HA3 0.253 4.213 3.960 -0.001 0.000 0.296 11 G C -0.680 174.199 174.900 -0.034 0.000 1.289 11 G CA -0.495 44.586 45.100 -0.031 0.000 0.996 11 G HN 0.674 nan 8.290 nan 0.000 0.487 12 G N -0.875 107.919 108.800 -0.010 0.000 2.531 12 G HA2 0.735 4.694 3.960 -0.001 0.000 0.313 12 G HA3 0.735 4.694 3.960 -0.001 0.000 0.313 12 G C -1.090 173.791 174.900 -0.031 0.000 1.238 12 G CA -0.302 44.793 45.100 -0.008 0.000 0.994 12 G HN 0.635 nan 8.290 nan 0.000 0.493 13 P HA 0.137 nan 4.420 nan 0.000 0.255 13 P C 1.010 178.304 177.300 -0.010 0.000 1.248 13 P CA 0.122 63.203 63.100 -0.030 0.000 0.807 13 P CB 0.384 32.068 31.700 -0.027 0.000 1.150 14 G N 0.081 108.887 108.800 0.010 0.000 2.653 14 G HA2 0.412 4.372 3.960 -0.001 0.000 0.265 14 G HA3 0.412 4.372 3.960 -0.001 0.000 0.265 14 G C 0.467 175.388 174.900 0.036 0.000 1.237 14 G CA 0.367 45.484 45.100 0.029 0.000 0.946 14 G HN 0.440 nan 8.290 nan 0.000 0.522 15 G N -0.509 108.324 108.800 0.054 0.000 2.697 15 G HA2 -0.220 3.740 3.960 -0.001 0.000 0.240 15 G HA3 -0.220 3.740 3.960 -0.001 0.000 0.240 15 G C -0.240 174.703 174.900 0.072 0.000 1.346 15 G CA 0.149 45.294 45.100 0.075 0.000 0.887 15 G HN 1.001 nan 8.290 nan 0.000 0.569 16 N N 0.069 118.837 118.700 0.114 0.000 2.362 16 N HA 0.568 5.307 4.740 -0.001 0.000 0.298 16 N C 0.449 176.041 175.510 0.137 0.000 1.048 16 N CA 0.017 53.138 53.050 0.118 0.000 0.858 16 N CB 1.683 40.257 38.487 0.145 0.000 1.218 16 N HN 0.931 nan 8.380 nan 0.000 0.488 17 G N 1.499 110.332 108.800 0.056 0.000 2.442 17 G HA2 0.319 4.278 3.960 -0.001 0.000 0.249 17 G HA3 0.319 4.278 3.960 -0.001 0.000 0.249 17 G C -0.771 174.186 174.900 0.095 0.000 1.263 17 G CA -0.517 44.558 45.100 -0.041 0.000 0.846 17 G HN 0.616 nan 8.290 nan 0.000 0.555 18 W N 1.370 122.666 121.300 -0.005 0.000 3.107 18 W HA 0.663 5.322 4.660 -0.001 0.000 0.331 18 W C -1.992 174.548 176.519 0.035 0.000 1.204 18 W CA -1.246 56.118 57.345 0.032 0.000 1.184 18 W CB 1.929 31.399 29.460 0.018 0.000 1.421 18 W HN 0.399 nan 8.180 nan 0.000 0.544 19 D N 1.371 122.033 120.400 0.437 0.000 2.736 19 D HA 0.142 4.782 4.640 -0.001 0.000 0.243 19 D C -0.084 176.535 176.300 0.531 0.000 1.304 19 D CA -0.269 53.952 54.000 0.368 0.000 0.934 19 D CB 1.670 42.598 40.800 0.213 0.000 1.382 19 D HN 0.241 nan 8.370 nan 0.000 0.571 20 D N 2.142 122.960 120.400 0.697 0.000 2.347 20 D HA 0.219 4.859 4.640 -0.001 0.000 0.215 20 D C 1.290 177.829 176.300 0.397 0.000 0.976 20 D CA 1.242 55.623 54.000 0.635 0.000 0.884 20 D CB 0.211 41.512 40.800 0.834 0.000 0.915 20 D HN 0.757 nan 8.370 nan 0.000 0.526 21 G N -0.356 108.601 108.800 0.261 0.000 2.587 21 G HA2 -0.155 3.804 3.960 -0.001 0.000 0.212 21 G HA3 -0.155 3.804 3.960 -0.001 0.000 0.212 21 G C -0.440 174.261 174.900 -0.332 0.000 1.327 21 G CA -0.317 44.703 45.100 -0.134 0.000 0.898 21 G HN 0.161 nan 8.290 nan 0.000 0.551 22 S N -0.450 114.837 115.700 -0.689 0.000 2.532 22 S HA 0.893 5.362 4.470 -0.001 0.000 0.301 22 S C -0.895 173.106 174.600 -0.998 0.000 1.083 22 S CA -0.326 57.503 58.200 -0.619 0.000 1.025 22 S CB 1.633 64.562 63.200 -0.452 0.000 1.056 22 S HN 0.621 nan 8.310 nan 0.000 0.494 23 Y N -0.249 119.879 120.300 -0.287 0.000 3.175 23 Y HA 0.388 4.938 4.550 -0.001 0.000 0.294 23 Y C 1.716 177.552 175.900 -0.106 0.000 1.750 23 Y CA -0.895 57.054 58.100 -0.251 0.000 1.054 23 Y CB 0.254 38.517 38.460 -0.328 0.000 1.465 23 Y HN 0.517 nan 8.280 nan 0.000 0.535 24 T N -0.527 114.113 114.554 0.144 0.000 3.051 24 T HA 0.457 4.806 4.350 -0.001 0.000 0.255 24 T C 0.325 175.142 174.700 0.196 0.000 1.085 24 T CA 0.854 63.031 62.100 0.127 0.000 1.109 24 T CB 0.097 69.043 68.868 0.131 0.000 0.921 24 T HN 0.882 nan 8.240 nan 0.000 0.488 25 G N 0.288 109.214 108.800 0.210 0.000 2.321 25 G HA2 0.521 4.481 3.960 -0.001 0.000 0.296 25 G HA3 0.521 4.481 3.960 -0.001 0.000 0.296 25 G C -2.184 172.835 174.900 0.199 0.000 1.287 25 G CA -0.984 44.270 45.100 0.257 0.000 0.846 25 G HN 0.195 nan 8.290 nan 0.000 0.508 26 I N 0.352 121.029 120.570 0.179 0.000 2.436 26 I HA 0.466 4.636 4.170 -0.001 0.000 0.289 26 I C 0.963 177.054 176.117 -0.043 0.000 1.010 26 I CA -0.728 60.615 61.300 0.072 0.000 1.098 26 I CB 2.511 40.611 38.000 0.167 0.000 1.266 26 I HN 0.599 nan 8.210 nan 0.000 0.434 27 R N 2.572 122.956 120.500 -0.194 0.000 2.121 27 R HA 0.236 4.576 4.340 -0.001 0.000 0.206 27 R C 0.285 176.495 176.300 -0.149 0.000 1.094 27 R CA 0.358 56.359 56.100 -0.165 0.000 1.055 27 R CB 0.607 30.763 30.300 -0.239 0.000 0.964 27 R HN 0.567 nan 8.270 nan 0.000 0.473 28 Q N 0.463 120.121 119.800 -0.237 0.000 2.340 28 Q HA 0.438 4.777 4.340 -0.001 0.000 0.276 28 Q C -1.727 174.037 176.000 -0.393 0.000 1.048 28 Q CA -0.489 55.147 55.803 -0.280 0.000 0.832 28 Q CB 2.154 30.753 28.738 -0.231 0.000 1.373 28 Q HN 0.061 nan 8.270 nan 0.000 0.409 29 I N 2.427 122.722 120.570 -0.459 0.000 2.465 29 I HA 0.389 4.559 4.170 -0.001 0.000 0.291 29 I C -0.702 175.096 176.117 -0.533 0.000 1.014 29 I CA -0.561 60.377 61.300 -0.604 0.000 1.093 29 I CB 2.106 39.653 38.000 -0.756 0.000 1.267 29 I HN 0.550 nan 8.210 nan 0.000 0.431 30 E N 6.791 126.657 120.200 -0.556 0.000 2.165 30 E HA 0.572 4.921 4.350 -0.001 0.000 0.266 30 E C -1.497 174.874 176.600 -0.382 0.000 0.889 30 E CA -0.728 55.434 56.400 -0.396 0.000 0.756 30 E CB 2.273 31.788 29.700 -0.307 0.000 1.131 30 E HN 0.388 nan 8.360 nan 0.000 0.411 31 L N 0.243 121.325 121.223 -0.235 0.000 2.376 31 L HA 0.730 5.070 4.340 -0.001 0.000 0.258 31 L C -0.479 176.420 176.870 0.048 0.000 1.013 31 L CA -0.842 53.965 54.840 -0.056 0.000 0.822 31 L CB 1.837 43.941 42.059 0.075 0.000 1.388 31 L HN 0.328 nan 8.230 nan 0.000 0.413 32 S N 0.248 116.050 115.700 0.169 0.000 2.532 32 S HA 0.924 5.394 4.470 -0.001 0.000 0.301 32 S C -0.950 173.902 174.600 0.420 0.000 1.083 32 S CA -0.422 57.918 58.200 0.233 0.000 1.025 32 S CB 1.413 64.721 63.200 0.179 0.000 1.056 32 S HN 1.291 nan 8.310 nan 0.000 0.494 33 Y N -0.436 119.965 120.300 0.168 0.000 2.670 33 Y HA 0.794 5.344 4.550 -0.001 0.000 0.334 33 Y C -0.389 175.300 175.900 -0.352 0.000 1.185 33 Y CA -1.004 57.115 58.100 0.032 0.000 1.053 33 Y CB 1.036 39.531 38.460 0.060 0.000 1.298 33 Y HN 0.865 nan 8.280 nan 0.000 0.459 34 K N -0.118 119.912 120.400 -0.618 0.000 2.775 34 K HA 0.237 4.556 4.320 -0.001 0.000 0.291 34 K C 0.184 176.611 176.600 -0.288 0.000 2.450 34 K CA 0.449 56.329 56.287 -0.679 0.000 1.301 34 K CB 0.140 31.902 32.500 -1.230 0.000 2.963 34 K HN 0.722 nan 8.250 nan 0.000 0.554 35 E N 0.633 120.619 120.200 -0.357 0.000 2.452 35 E HA 0.331 4.680 4.350 -0.001 0.000 0.197 35 E C -0.429 175.932 176.600 -0.399 0.000 1.022 35 E CA 0.221 56.477 56.400 -0.241 0.000 0.890 35 E CB 1.549 31.200 29.700 -0.082 0.000 0.918 35 E HN 0.361 nan 8.360 nan 0.000 0.496 36 A N -0.004 122.607 122.820 -0.348 0.000 2.583 36 A HA 0.625 4.944 4.320 -0.001 0.000 0.289 36 A C -1.456 176.204 177.584 0.126 0.000 1.151 36 A CA -0.760 51.163 52.037 -0.189 0.000 0.695 36 A CB 0.828 19.602 19.000 -0.377 0.000 1.290 36 A HN 0.018 nan 8.150 nan 0.000 0.419 37 I N 1.231 121.923 120.570 0.205 0.000 2.365 37 I HA 0.478 4.647 4.170 -0.001 0.000 0.291 37 I C 1.231 177.561 176.117 0.355 0.000 1.004 37 I CA 0.893 62.384 61.300 0.319 0.000 1.311 37 I CB 1.370 39.541 38.000 0.285 0.000 1.401 37 I HN 0.807 nan 8.210 nan 0.000 0.491 38 G N 3.663 112.716 108.800 0.421 0.000 2.548 38 G HA2 0.102 4.061 3.960 -0.001 0.000 0.221 38 G HA3 0.102 4.061 3.960 -0.001 0.000 0.221 38 G C 0.215 175.231 174.900 0.193 0.000 1.796 38 G CA -0.034 45.205 45.100 0.230 0.000 0.889 38 G HN 0.523 nan 8.290 nan 0.000 0.599 39 S N -0.287 115.509 115.700 0.161 0.000 2.592 39 S HA 0.561 5.030 4.470 -0.001 0.000 0.271 39 S C -1.234 173.502 174.600 0.227 0.000 1.326 39 S CA -0.008 58.272 58.200 0.133 0.000 1.024 39 S CB 1.032 64.255 63.200 0.038 0.000 0.921 39 S HN 0.317 nan 8.310 nan 0.000 0.527 40 F N 1.922 121.877 119.950 0.009 0.000 2.651 40 F HA 0.472 4.998 4.527 -0.001 0.000 0.329 40 F C -0.616 175.136 175.800 -0.079 0.000 1.186 40 F CA -0.144 57.850 58.000 -0.011 0.000 1.046 40 F CB 1.070 40.121 39.000 0.085 0.000 1.296 40 F HN 0.637 nan 8.300 nan 0.000 0.497 41 S N 4.768 120.136 115.700 -0.553 0.000 2.550 41 S HA 0.864 5.334 4.470 -0.001 0.000 0.270 41 S C -1.637 172.605 174.600 -0.596 0.000 1.145 41 S CA -0.465 57.485 58.200 -0.418 0.000 0.852 41 S CB 1.508 64.511 63.200 -0.328 0.000 1.119 41 S HN 1.519 nan 8.310 nan 0.000 0.465 42 V N 0.558 120.192 119.914 -0.466 0.000 3.007 42 V HA 0.746 4.866 4.120 -0.001 0.000 0.311 42 V C -1.581 174.171 176.094 -0.569 0.000 1.120 42 V CA -1.197 60.738 62.300 -0.609 0.000 0.980 42 V CB 1.719 33.085 31.823 -0.762 0.000 1.033 42 V HN 1.025 nan 8.190 nan 0.000 0.429 43 I N 5.317 125.580 120.570 -0.511 0.000 2.328 43 I HA 0.438 4.608 4.170 -0.001 0.000 0.287 43 I C -0.865 175.014 176.117 -0.396 0.000 1.012 43 I CA -0.387 60.702 61.300 -0.352 0.000 1.195 43 I CB 1.023 38.875 38.000 -0.246 0.000 1.350 43 I HN 0.656 nan 8.210 nan 0.000 0.464 44 Y N 3.609 123.800 120.300 -0.181 0.000 2.392 44 Y HA 0.260 4.809 4.550 -0.001 0.000 0.323 44 Y C 0.356 176.123 175.900 -0.222 0.000 1.291 44 Y CA -0.495 57.464 58.100 -0.235 0.000 1.345 44 Y CB 0.678 38.812 38.460 -0.544 0.000 1.320 44 Y HN 0.474 nan 8.280 nan 0.000 0.518 45 D N 0.754 121.103 120.400 -0.085 0.000 2.168 45 D HA 0.394 5.033 4.640 -0.001 0.000 0.246 45 D C -1.713 174.587 176.300 0.001 0.000 1.050 45 D CA -0.428 53.436 54.000 -0.227 0.000 0.857 45 D CB 0.926 41.294 40.800 -0.720 0.000 1.169 45 D HN 0.336 nan 8.370 nan 0.000 0.453 46 L N 4.014 125.264 121.223 0.045 0.000 2.401 46 L HA 0.439 4.779 4.340 -0.001 0.000 0.263 46 L C -0.667 176.243 176.870 0.067 0.000 1.004 46 L CA -0.272 54.606 54.840 0.063 0.000 0.881 46 L CB -0.062 42.018 42.059 0.036 0.000 1.219 46 L HN 0.703 nan 8.230 nan 0.000 0.441 47 N N 3.896 122.640 118.700 0.074 0.000 2.727 47 N HA -0.200 4.540 4.740 -0.001 0.000 0.249 47 N C 0.969 176.542 175.510 0.105 0.000 1.048 47 N CA 0.850 53.950 53.050 0.083 0.000 0.714 47 N CB -1.010 37.508 38.487 0.052 0.000 0.959 47 N HN 1.164 nan 8.380 nan 0.000 0.544 48 G N -1.539 107.347 108.800 0.143 0.000 2.234 48 G HA2 -0.274 3.686 3.960 -0.001 0.000 0.235 48 G HA3 -0.274 3.686 3.960 -0.001 0.000 0.235 48 G C -0.352 174.614 174.900 0.111 0.000 0.997 48 G CA 0.343 45.541 45.100 0.163 0.000 0.623 48 G HN 0.499 nan 8.290 nan 0.000 0.514 49 D N 1.567 122.015 120.400 0.080 0.000 2.185 49 D HA 0.592 5.232 4.640 -0.001 0.000 0.247 49 D C -2.386 173.946 176.300 0.054 0.000 1.027 49 D CA -1.337 52.705 54.000 0.069 0.000 0.861 49 D CB 1.927 42.778 40.800 0.086 0.000 1.202 49 D HN 0.043 nan 8.370 nan 0.000 0.453 50 P HA 0.202 nan 4.420 nan 0.000 0.269 50 P C -1.112 176.245 177.300 0.095 0.000 1.209 50 P CA -0.132 62.969 63.100 0.002 0.000 0.776 50 P CB 0.381 32.060 31.700 -0.036 0.000 0.876 51 F N 1.630 121.529 119.950 -0.085 0.000 2.585 51 F HA 0.335 4.862 4.527 -0.001 0.000 0.319 51 F C -0.625 175.121 175.800 -0.091 0.000 1.165 51 F CA -0.426 57.539 58.000 -0.058 0.000 0.949 51 F CB 1.265 40.253 39.000 -0.021 0.000 1.218 51 F HN 0.058 nan 8.300 nan 0.000 0.453 52 S N 3.951 119.410 115.700 -0.402 0.000 2.455 52 S HA 0.502 4.972 4.470 -0.001 0.000 0.278 52 S C 0.516 175.020 174.600 -0.161 0.000 1.216 52 S CA -0.140 57.897 58.200 -0.272 0.000 1.055 52 S CB 0.628 63.648 63.200 -0.301 0.000 0.939 52 S HN 0.934 nan 8.310 nan 0.000 0.494 53 G N 3.886 112.723 108.800 0.062 0.000 2.562 53 G HA2 0.463 4.422 3.960 -0.001 0.000 0.275 53 G HA3 0.463 4.422 3.960 -0.001 0.000 0.275 53 G C -2.829 172.091 174.900 0.032 0.000 1.196 53 G CA -1.501 43.755 45.100 0.261 0.000 0.908 53 G HN 0.372 nan 8.290 nan 0.000 0.524 54 P HA 0.119 nan 4.420 nan 0.000 0.266 54 P C -0.337 176.626 177.300 -0.561 0.000 1.195 54 P CA -0.050 62.934 63.100 -0.193 0.000 0.768 54 P CB 0.508 32.154 31.700 -0.090 0.000 0.838 55 K N 2.436 122.531 120.400 -0.508 0.000 2.276 55 K HA 0.171 4.490 4.320 -0.001 0.000 0.283 55 K C -0.154 175.994 176.600 -0.754 0.000 1.044 55 K CA -0.013 55.959 56.287 -0.525 0.000 0.944 55 K CB 0.205 32.532 32.500 -0.289 0.000 1.012 55 K HN 0.565 nan 8.250 nan 0.000 0.472 56 H N 0.131 119.034 119.070 -0.278 0.000 2.317 56 H HA 0.116 4.671 4.556 -0.001 0.000 0.231 56 H C -0.298 174.953 175.328 -0.129 0.000 1.442 56 H CA -0.480 55.379 56.048 -0.315 0.000 1.336 56 H CB 0.266 29.636 29.762 -0.655 0.000 1.533 56 H HN 0.473 nan 8.280 nan 0.000 0.522 57 T N -1.269 113.242 114.554 -0.072 0.000 2.907 57 T HA 0.258 4.607 4.350 -0.001 0.000 0.298 57 T C 0.640 175.333 174.700 -0.012 0.000 1.017 57 T CA -0.850 61.225 62.100 -0.042 0.000 1.118 57 T CB 1.813 70.632 68.868 -0.081 0.000 0.948 57 T HN 0.343 nan 8.240 nan 0.000 0.531 58 S N 0.923 116.613 115.700 -0.018 0.000 2.475 58 S HA 0.341 4.811 4.470 -0.001 0.000 0.298 58 S C 0.875 175.422 174.600 -0.088 0.000 1.119 58 S CA -0.978 57.193 58.200 -0.048 0.000 1.085 58 S CB 1.054 64.206 63.200 -0.079 0.000 1.028 58 S HN 0.764 nan 8.310 nan 0.000 0.489 59 K N 2.682 123.030 120.400 -0.087 0.000 2.366 59 K HA 0.153 4.473 4.320 -0.001 0.000 0.198 59 K C 0.243 176.769 176.600 -0.123 0.000 1.044 59 K CA 0.180 56.418 56.287 -0.082 0.000 0.973 59 K CB -0.081 32.388 32.500 -0.051 0.000 0.767 59 K HN 0.458 nan 8.250 nan 0.000 0.475 60 L N 2.629 123.714 121.223 -0.230 0.000 2.506 60 L HA -0.011 4.328 4.340 -0.001 0.000 0.281 60 L C -1.837 174.899 176.870 -0.224 0.000 1.228 60 L CA -0.841 53.803 54.840 -0.327 0.000 0.850 60 L CB -0.413 41.150 42.059 -0.826 0.000 1.110 60 L HN 0.035 nan 8.230 nan 0.000 0.496 61 P HA 0.136 nan 4.420 nan 0.000 0.231 61 P C -0.889 176.564 177.300 0.255 0.000 1.811 61 P CA -0.190 62.952 63.100 0.070 0.000 1.051 61 P CB -0.021 31.718 31.700 0.065 0.000 1.951 62 Y N 0.910 121.186 120.300 -0.039 0.000 2.488 62 Y HA 0.351 4.901 4.550 -0.001 0.000 0.325 62 Y C 1.300 177.111 175.900 -0.149 0.000 1.204 62 Y CA -2.075 55.968 58.100 -0.095 0.000 1.229 62 Y CB 1.164 39.586 38.460 -0.063 0.000 1.274 62 Y HN 0.080 nan 8.280 nan 0.000 0.493 63 K N 2.063 122.359 120.400 -0.173 0.000 2.322 63 K HA 0.191 4.510 4.320 -0.001 0.000 0.283 63 K C -0.459 176.061 176.600 -0.133 0.000 1.042 63 K CA -0.405 55.739 56.287 -0.239 0.000 0.958 63 K CB 0.347 32.557 32.500 -0.484 0.000 0.984 63 K HN 0.483 nan 8.250 nan 0.000 0.473 64 N N 1.864 120.545 118.700 -0.031 0.000 2.509 64 N HA 0.302 5.042 4.740 -0.001 0.000 0.287 64 N C -0.587 174.938 175.510 0.024 0.000 1.121 64 N CA -0.426 52.628 53.050 0.006 0.000 0.977 64 N CB 1.779 40.255 38.487 -0.017 0.000 1.167 64 N HN 0.335 nan 8.380 nan 0.000 0.476 65 V N -1.455 118.448 119.914 -0.017 0.000 2.925 65 V HA 0.603 4.722 4.120 -0.001 0.000 0.311 65 V C -0.579 175.437 176.094 -0.130 0.000 1.104 65 V CA -0.969 61.293 62.300 -0.063 0.000 0.954 65 V CB 2.211 33.916 31.823 -0.197 0.000 1.022 65 V HN 0.492 nan 8.190 nan 0.000 0.427 66 K N 2.885 123.226 120.400 -0.098 0.000 2.413 66 K HA 0.723 5.042 4.320 -0.001 0.000 0.257 66 K C -1.378 175.138 176.600 -0.140 0.000 0.946 66 K CA -0.639 55.563 56.287 -0.140 0.000 0.823 66 K CB 1.856 34.296 32.500 -0.099 0.000 1.109 66 K HN 0.818 nan 8.250 nan 0.000 0.427 67 I N 4.078 124.481 120.570 -0.278 0.000 2.330 67 I HA 0.177 4.346 4.170 -0.001 0.000 0.286 67 I C -0.355 175.534 176.117 -0.380 0.000 1.025 67 I CA -0.457 60.578 61.300 -0.441 0.000 1.197 67 I CB 1.307 38.842 38.000 -0.775 0.000 1.358 67 I HN 0.432 nan 8.210 nan 0.000 0.467 68 E N 6.516 126.593 120.200 -0.205 0.000 2.115 68 E HA 0.377 4.727 4.350 -0.001 0.000 0.282 68 E C -0.888 175.676 176.600 -0.060 0.000 0.987 68 E CA -0.878 55.453 56.400 -0.115 0.000 0.797 68 E CB 1.752 31.433 29.700 -0.032 0.000 1.086 68 E HN 0.298 nan 8.360 nan 0.000 0.397 69 L N 2.765 123.952 121.223 -0.060 0.000 2.399 69 L HA 0.202 4.541 4.340 -0.001 0.000 0.266 69 L C 0.779 177.716 176.870 0.111 0.000 1.114 69 L CA -0.309 54.555 54.840 0.040 0.000 0.804 69 L CB 0.479 42.576 42.059 0.064 0.000 1.146 69 L HN 0.410 nan 8.230 nan 0.000 0.451 70 K N 3.217 123.694 120.400 0.128 0.000 2.333 70 K HA 0.145 4.464 4.320 -0.001 0.000 0.241 70 K C -0.298 176.398 176.600 0.160 0.000 1.193 70 K CA -0.311 56.050 56.287 0.124 0.000 1.142 70 K CB -0.347 32.203 32.500 0.082 0.000 1.731 70 K HN 0.286 nan 8.250 nan 0.000 0.344 71 F N 4.204 124.192 119.950 0.064 0.000 2.572 71 F HA 0.032 4.558 4.527 -0.001 0.000 0.370 71 F C -1.076 174.771 175.800 0.079 0.000 1.103 71 F CA -1.348 56.704 58.000 0.088 0.000 1.286 71 F CB 0.762 39.806 39.000 0.073 0.000 1.105 71 F HN 0.315 nan 8.300 nan 0.000 0.583 72 P HA 0.106 nan 4.420 nan 0.000 0.272 72 P C 0.107 177.294 177.300 -0.189 0.000 1.408 72 P CA 0.261 62.823 63.100 -0.896 0.000 0.996 72 P CB 0.236 31.122 31.700 -1.358 0.000 1.481 73 D N 0.631 120.991 120.400 -0.067 0.000 2.234 73 D HA -0.081 4.559 4.640 -0.001 0.000 0.205 73 D C 0.540 176.861 176.300 0.035 0.000 0.962 73 D CA 0.700 54.712 54.000 0.019 0.000 0.855 73 D CB 0.333 41.129 40.800 -0.007 0.000 0.951 73 D HN 0.243 nan 8.370 nan 0.000 0.500 74 E N -0.671 119.558 120.200 0.048 0.000 2.199 74 E HA 0.438 4.788 4.350 -0.001 0.000 0.269 74 E C -1.213 175.462 176.600 0.124 0.000 0.899 74 E CA -0.779 55.600 56.400 -0.034 0.000 0.772 74 E CB 0.881 30.594 29.700 0.021 0.000 1.155 74 E HN 0.095 nan 8.360 nan 0.000 0.408 75 F N 1.314 121.333 119.950 0.115 0.000 2.686 75 F HA 0.436 4.963 4.527 -0.000 0.000 0.311 75 F C -1.603 174.287 175.800 0.150 0.000 1.128 75 F CA -1.542 56.544 58.000 0.143 0.000 0.946 75 F CB 0.294 39.378 39.000 0.139 0.000 1.336 75 F HN 0.161 nan 8.300 nan 0.000 0.457 76 L N 1.973 123.443 121.223 0.411 0.000 2.499 76 L HA 0.142 4.482 4.340 -0.001 0.000 0.273 76 L C 1.261 178.355 176.870 0.375 0.000 1.195 76 L CA 0.676 55.723 54.840 0.345 0.000 0.882 76 L CB 0.191 42.473 42.059 0.371 0.000 1.133 76 L HN 1.026 nan 8.230 nan 0.000 0.483 77 E N 1.283 121.631 120.200 0.248 0.000 2.447 77 E HA 0.108 4.457 4.350 -0.001 0.000 0.204 77 E C -0.226 176.476 176.600 0.171 0.000 0.977 77 E CA 0.368 56.894 56.400 0.210 0.000 0.950 77 E CB 0.679 30.442 29.700 0.105 0.000 0.975 77 E HN 0.648 nan 8.360 nan 0.000 0.496 78 S N -0.796 115.011 115.700 0.178 0.000 2.558 78 S HA 0.454 4.923 4.470 -0.001 0.000 0.277 78 S C -1.260 173.414 174.600 0.124 0.000 1.143 78 S CA -0.917 57.353 58.200 0.116 0.000 0.865 78 S CB 1.826 65.055 63.200 0.049 0.000 1.102 78 S HN -0.052 nan 8.310 nan 0.000 0.454 79 V N 2.552 122.485 119.914 0.032 0.000 2.588 79 V HA 0.932 5.051 4.120 -0.001 0.000 0.304 79 V C -0.159 175.734 176.094 -0.336 0.000 1.042 79 V CA -0.053 62.209 62.300 -0.065 0.000 0.877 79 V CB 1.539 33.447 31.823 0.142 0.000 0.996 79 V HN 1.351 nan 8.190 nan 0.000 0.425 80 S N 2.410 117.765 115.700 -0.575 0.000 2.607 80 S HA 1.029 5.498 4.470 -0.001 0.000 0.273 80 S C -0.387 173.487 174.600 -1.209 0.000 1.148 80 S CA -0.080 57.514 58.200 -1.010 0.000 0.833 80 S CB 2.366 65.200 63.200 -0.609 0.000 1.130 80 S HN 1.653 nan 8.310 nan 0.000 0.470 81 G N -0.150 107.607 108.800 -1.738 0.000 2.341 81 G HA2 0.521 4.481 3.960 -0.001 0.000 0.299 81 G HA3 0.521 4.481 3.960 -0.001 0.000 0.299 81 G C -2.627 171.854 174.900 -0.697 0.000 1.274 81 G CA -0.650 43.884 45.100 -0.944 0.000 0.853 81 G HN 0.671 nan 8.290 nan 0.000 0.493 82 Y N 0.089 120.359 120.300 -0.050 0.000 2.477 82 Y HA 0.678 5.228 4.550 -0.001 0.000 0.347 82 Y C 0.361 176.390 175.900 0.216 0.000 0.981 82 Y CA -0.377 57.800 58.100 0.128 0.000 1.033 82 Y CB 2.795 41.299 38.460 0.074 0.000 1.245 82 Y HN 0.721 nan 8.280 nan 0.000 0.455 83 T N -0.307 114.448 114.554 0.335 0.000 2.841 83 T HA 0.947 5.296 4.350 -0.001 0.000 0.283 83 T C -0.222 174.601 174.700 0.204 0.000 1.000 83 T CA -0.710 61.533 62.100 0.239 0.000 0.977 83 T CB 1.787 70.763 68.868 0.180 0.000 0.979 83 T HN 1.080 nan 8.240 nan 0.000 0.446 84 G N 2.005 110.906 108.800 0.167 0.000 2.489 84 G HA2 0.590 4.549 3.960 -0.001 0.000 0.291 84 G HA3 0.590 4.549 3.960 -0.001 0.000 0.291 84 G C -3.511 171.483 174.900 0.157 0.000 1.487 84 G CA -1.089 44.104 45.100 0.154 0.000 0.795 84 G HN 0.643 nan 8.290 nan 0.000 0.513 85 P HA 0.460 nan 4.420 nan 0.000 0.272 85 P C -1.090 176.379 177.300 0.282 0.000 1.240 85 P CA -0.214 62.993 63.100 0.179 0.000 0.791 85 P CB 0.503 32.281 31.700 0.130 0.000 0.978 86 F N 1.088 121.083 119.950 0.075 0.000 2.577 86 F HA 0.274 4.801 4.527 -0.001 0.000 0.344 86 F C 1.113 176.953 175.800 0.067 0.000 1.145 86 F CA -0.513 57.534 58.000 0.078 0.000 0.996 86 F CB 0.360 39.420 39.000 0.100 0.000 1.248 86 F HN 0.184 nan 8.300 nan 0.000 0.447 87 S N 3.514 119.173 115.700 -0.068 0.000 2.390 87 S HA -0.320 4.150 4.470 -0.001 0.000 0.234 87 S C 2.199 176.585 174.600 -0.356 0.000 1.063 87 S CA 2.120 60.216 58.200 -0.173 0.000 1.108 87 S CB -0.501 62.642 63.200 -0.095 0.000 0.975 87 S HN 0.786 nan 8.310 nan 0.000 0.442 88 A N 0.797 123.155 122.820 -0.770 0.000 2.186 88 A HA 0.083 4.402 4.320 -0.001 0.000 0.219 88 A C 0.964 178.307 177.584 -0.402 0.000 1.159 88 A CA 0.893 52.546 52.037 -0.639 0.000 0.680 88 A CB -0.585 17.884 19.000 -0.884 0.000 0.787 88 A HN 0.437 nan 8.150 nan 0.000 0.467 89 L N -2.868 118.148 121.223 -0.346 0.000 2.431 89 L HA 0.481 4.821 4.340 -0.001 0.000 0.260 89 L C 1.665 178.498 176.870 -0.060 0.000 1.098 89 L CA -0.171 54.608 54.840 -0.101 0.000 0.800 89 L CB 1.093 43.169 42.059 0.029 0.000 1.210 89 L HN 0.131 nan 8.230 nan 0.000 0.465 90 A N -0.350 122.459 122.820 -0.017 0.000 1.997 90 A HA 0.065 4.384 4.320 -0.001 0.000 0.212 90 A C 0.985 178.574 177.584 0.008 0.000 1.178 90 A CA 0.656 52.687 52.037 -0.009 0.000 0.698 90 A CB -0.379 18.620 19.000 -0.001 0.000 0.842 90 A HN 0.748 nan 8.150 nan 0.000 0.458 91 T N -1.293 113.276 114.554 0.024 0.000 2.897 91 T HA 0.444 4.794 4.350 -0.001 0.000 0.294 91 T C -1.480 173.249 174.700 0.047 0.000 1.004 91 T CA -1.216 60.906 62.100 0.037 0.000 1.106 91 T CB 1.502 70.399 68.868 0.048 0.000 0.949 91 T HN 0.165 nan 8.240 nan 0.000 0.520 92 P HA 0.103 nan 4.420 nan 0.000 0.261 92 P C 0.594 177.932 177.300 0.064 0.000 1.268 92 P CA -0.055 63.076 63.100 0.051 0.000 0.833 92 P CB -0.127 31.596 31.700 0.037 0.000 1.231 93 T N -0.986 113.605 114.554 0.063 0.000 2.918 93 T HA 0.297 4.646 4.350 -0.001 0.000 0.302 93 T C -2.526 172.225 174.700 0.085 0.000 1.045 93 T CA -1.557 60.580 62.100 0.062 0.000 1.114 93 T CB -0.109 68.788 68.868 0.048 0.000 0.965 93 T HN -0.103 nan 8.240 nan 0.000 0.540 94 P HA 0.364 nan 4.420 nan 0.000 0.267 94 P C -0.808 176.551 177.300 0.098 0.000 1.200 94 P CA -0.437 62.721 63.100 0.095 0.000 0.772 94 P CB 0.551 32.297 31.700 0.078 0.000 0.855 95 V N 2.210 122.197 119.914 0.120 0.000 3.130 95 V HA 0.311 4.430 4.120 -0.001 0.000 0.310 95 V C -0.328 175.836 176.094 0.117 0.000 1.158 95 V CA -1.025 61.345 62.300 0.117 0.000 1.029 95 V CB 2.564 34.479 31.823 0.153 0.000 1.057 95 V HN 0.396 nan 8.190 nan 0.000 0.436 96 V N 3.774 123.758 119.914 0.116 0.000 2.415 96 V HA 0.350 4.469 4.120 -0.001 0.000 0.267 96 V C 1.081 177.251 176.094 0.128 0.000 1.042 96 V CA 0.147 62.538 62.300 0.151 0.000 1.000 96 V CB 0.687 32.613 31.823 0.172 0.000 1.015 96 V HN 0.843 nan 8.190 nan 0.000 0.478 97 R N 3.974 124.552 120.500 0.131 0.000 2.140 97 R HA 0.285 4.625 4.340 -0.001 0.000 0.213 97 R C 0.800 177.144 176.300 0.074 0.000 1.059 97 R CA 0.827 56.953 56.100 0.043 0.000 1.000 97 R CB 0.129 30.452 30.300 0.039 0.000 0.910 97 R HN 0.727 nan 8.270 nan 0.000 0.455 98 S N -0.344 115.448 115.700 0.153 0.000 2.556 98 S HA 0.619 5.089 4.470 -0.001 0.000 0.271 98 S C -1.963 172.693 174.600 0.094 0.000 1.135 98 S CA -0.649 57.625 58.200 0.122 0.000 0.858 98 S CB 1.082 64.352 63.200 0.116 0.000 1.114 98 S HN -0.041 nan 8.310 nan 0.000 0.468 99 L N 2.313 123.553 121.223 0.029 0.000 2.445 99 L HA 0.747 5.086 4.340 -0.001 0.000 0.262 99 L C -0.725 176.001 176.870 -0.241 0.000 0.974 99 L CA 0.062 54.828 54.840 -0.123 0.000 0.822 99 L CB 2.123 44.194 42.059 0.020 0.000 1.339 99 L HN 0.814 nan 8.230 nan 0.000 0.409 100 T N 3.252 117.523 114.554 -0.472 0.000 2.921 100 T HA 0.663 5.012 4.350 -0.001 0.000 0.297 100 T C -1.192 173.247 174.700 -0.434 0.000 1.013 100 T CA -0.242 61.651 62.100 -0.345 0.000 0.990 100 T CB 0.866 69.604 68.868 -0.216 0.000 1.023 100 T HN 0.117 nan 8.240 nan 0.000 0.447 101 F N 2.097 122.125 119.950 0.130 0.000 2.507 101 F HA 0.596 5.123 4.527 -0.001 0.000 0.325 101 F C 0.525 176.455 175.800 0.217 0.000 1.116 101 F CA -0.970 57.147 58.000 0.194 0.000 0.930 101 F CB 1.778 40.923 39.000 0.242 0.000 1.146 101 F HN 0.145 nan 8.300 nan 0.000 0.447 102 K N 1.305 121.902 120.400 0.328 0.000 2.259 102 K HA 0.609 4.929 4.320 -0.001 0.000 0.252 102 K C -0.415 176.317 176.600 0.220 0.000 0.936 102 K CA -0.906 55.513 56.287 0.221 0.000 0.810 102 K CB 2.281 34.844 32.500 0.105 0.000 1.143 102 K HN 0.727 nan 8.250 nan 0.000 0.427 103 T N -1.946 112.709 114.554 0.167 0.000 2.943 103 T HA 0.142 4.491 4.350 -0.001 0.000 0.284 103 T C 0.903 175.573 174.700 -0.049 0.000 1.015 103 T CA -0.824 61.328 62.100 0.087 0.000 1.042 103 T CB 0.999 69.925 68.868 0.097 0.000 1.055 103 T HN 0.740 nan 8.240 nan 0.000 0.500 104 N N 0.395 118.951 118.700 -0.239 0.000 2.459 104 N HA -0.065 4.675 4.740 -0.001 0.000 0.181 104 N C 1.282 176.679 175.510 -0.188 0.000 1.046 104 N CA 0.032 52.899 53.050 -0.305 0.000 0.904 104 N CB -0.033 37.999 38.487 -0.758 0.000 0.964 104 N HN 0.310 nan 8.380 nan 0.000 0.444 105 K N -0.115 120.197 120.400 -0.147 0.000 2.444 105 K HA 0.122 4.441 4.320 -0.001 0.000 0.193 105 K C 1.024 177.594 176.600 -0.049 0.000 1.024 105 K CA 0.589 56.827 56.287 -0.082 0.000 1.077 105 K CB 0.218 32.685 32.500 -0.054 0.000 0.833 105 K HN 0.484 nan 8.250 nan 0.000 0.517 106 G N 1.857 110.631 108.800 -0.043 0.000 2.176 106 G HA2 -0.300 3.660 3.960 -0.001 0.000 0.253 106 G HA3 -0.300 3.660 3.960 -0.001 0.000 0.253 106 G C -0.079 174.792 174.900 -0.048 0.000 0.979 106 G CA -0.090 44.988 45.100 -0.037 0.000 0.641 106 G HN 0.321 nan 8.290 nan 0.000 0.530 107 R N 0.465 120.940 120.500 -0.042 0.000 2.410 107 R HA 0.583 4.923 4.340 -0.001 0.000 0.288 107 R C -0.360 175.865 176.300 -0.125 0.000 1.051 107 R CA 0.141 56.161 56.100 -0.134 0.000 1.021 107 R CB 0.966 31.172 30.300 -0.156 0.000 1.032 107 R HN 0.130 nan 8.270 nan 0.000 0.481 108 T N 3.081 117.480 114.554 -0.257 0.000 2.824 108 T HA 0.387 4.737 4.350 -0.001 0.000 0.282 108 T C -0.907 173.601 174.700 -0.321 0.000 0.993 108 T CA -0.493 61.521 62.100 -0.143 0.000 0.967 108 T CB 0.562 69.366 68.868 -0.107 0.000 0.960 108 T HN 0.248 nan 8.240 nan 0.000 0.441 109 F N 2.953 122.939 119.950 0.060 0.000 2.308 109 F HA 0.536 5.063 4.527 -0.000 0.000 0.370 109 F C 1.397 177.036 175.800 -0.268 0.000 1.100 109 F CA -0.068 57.975 58.000 0.071 0.000 1.108 109 F CB 0.486 39.669 39.000 0.305 0.000 1.293 109 F HN 0.958 nan 8.300 nan 0.000 0.478 110 G N 4.442 113.023 108.800 -0.366 0.000 2.574 110 G HA2 -0.261 3.699 3.960 -0.001 0.000 0.282 110 G HA3 -0.261 3.699 3.960 -0.001 0.000 0.282 110 G C -2.326 172.282 174.900 -0.487 0.000 1.257 110 G CA -0.719 43.940 45.100 -0.735 0.000 0.956 110 G HN 0.627 nan 8.290 nan 0.000 0.560 111 P HA -0.115 nan 4.420 nan 0.000 0.242 111 P C -1.023 175.979 177.300 -0.496 0.000 1.069 111 P CA 1.360 64.227 63.100 -0.389 0.000 0.793 111 P CB -0.615 30.954 31.700 -0.219 0.000 0.679 112 Y N 3.071 123.231 120.300 -0.233 0.000 2.331 112 Y HA 0.601 5.150 4.550 -0.001 0.000 0.338 112 Y C 1.527 177.292 175.900 -0.224 0.000 0.992 112 Y CA 0.779 58.556 58.100 -0.540 0.000 1.121 112 Y CB 1.510 39.575 38.460 -0.658 0.000 1.184 112 Y HN 0.913 nan 8.280 nan 0.000 0.469 113 G N 2.495 111.347 108.800 0.085 0.000 2.610 113 G HA2 -0.172 3.788 3.960 -0.001 0.000 0.304 113 G HA3 -0.172 3.788 3.960 -0.001 0.000 0.304 113 G C -1.535 173.369 174.900 0.007 0.000 1.309 113 G CA -1.175 43.998 45.100 0.121 0.000 0.906 113 G HN 0.482 nan 8.290 nan 0.000 0.521 114 D N 0.690 121.062 120.400 -0.047 0.000 2.317 114 D HA 0.444 5.084 4.640 -0.001 0.000 0.252 114 D C 0.653 176.851 176.300 -0.171 0.000 1.174 114 D CA 0.046 53.988 54.000 -0.097 0.000 0.866 114 D CB 1.404 42.150 40.800 -0.091 0.000 1.127 114 D HN 0.521 nan 8.370 nan 0.000 0.467 115 E N 2.192 122.213 120.200 -0.298 0.000 2.346 115 E HA 0.026 4.376 4.350 -0.001 0.000 0.317 115 E C -0.557 175.523 176.600 -0.867 0.000 1.404 115 E CA -0.022 55.952 56.400 -0.711 0.000 1.534 115 E CB 0.057 29.405 29.700 -0.587 0.000 1.309 115 E HN 0.355 nan 8.360 nan 0.000 0.499 116 E N 1.192 121.100 120.200 -0.487 0.000 2.256 116 E HA 0.554 4.904 4.350 -0.001 0.000 0.268 116 E C -0.071 176.582 176.600 0.087 0.000 0.877 116 E CA -0.200 56.084 56.400 -0.194 0.000 0.757 116 E CB 1.240 30.893 29.700 -0.080 0.000 1.183 116 E HN 0.428 nan 8.360 nan 0.000 0.418 117 G N 1.882 110.798 108.800 0.194 0.000 2.341 117 G HA2 -0.164 3.795 3.960 -0.001 0.000 0.196 117 G HA3 -0.164 3.795 3.960 -0.001 0.000 0.196 117 G C -0.604 174.504 174.900 0.348 0.000 1.231 117 G CA -0.323 44.935 45.100 0.263 0.000 1.155 117 G HN 0.600 nan 8.290 nan 0.000 0.529 118 T N -0.281 114.435 114.554 0.270 0.000 2.767 118 T HA 0.552 4.902 4.350 -0.001 0.000 0.288 118 T C -0.269 174.497 174.700 0.109 0.000 0.963 118 T CA -0.139 62.079 62.100 0.196 0.000 1.019 118 T CB 0.597 69.554 68.868 0.147 0.000 0.923 118 T HN 1.068 nan 8.240 nan 0.000 0.468 119 Y N 6.316 126.478 120.300 -0.231 0.000 2.346 119 Y HA 0.503 5.053 4.550 -0.001 0.000 0.330 119 Y C -0.612 175.128 175.900 -0.266 0.000 1.178 119 Y CA -1.251 56.487 58.100 -0.603 0.000 1.331 119 Y CB 0.348 38.437 38.460 -0.618 0.000 1.253 119 Y HN 0.663 nan 8.280 nan 0.000 0.529 120 F N 3.931 123.231 119.950 -1.084 0.000 2.578 120 F HA 0.607 5.133 4.527 -0.001 0.000 0.311 120 F C -1.738 173.238 175.800 -1.373 0.000 1.094 120 F CA -1.201 56.169 58.000 -1.049 0.000 0.923 120 F CB 1.545 39.905 39.000 -1.066 0.000 1.230 120 F HN 0.435 nan 8.300 nan 0.000 0.450 121 N N 3.311 121.473 118.700 -0.896 0.000 2.478 121 N HA 0.485 5.225 4.740 -0.001 0.000 0.291 121 N C -2.452 172.833 175.510 -0.375 0.000 1.090 121 N CA -0.522 52.089 53.050 -0.731 0.000 0.911 121 N CB 1.977 40.105 38.487 -0.597 0.000 1.546 121 N HN 0.924 nan 8.380 nan 0.000 0.500 122 L N 5.129 126.170 121.223 -0.303 0.000 2.384 122 L HA 0.692 5.032 4.340 -0.001 0.000 0.261 122 L C -2.655 174.197 176.870 -0.029 0.000 1.024 122 L CA -1.683 53.090 54.840 -0.111 0.000 0.899 122 L CB 1.150 43.168 42.059 -0.069 0.000 1.243 122 L HN 0.457 nan 8.230 nan 0.000 0.449 123 P HA 0.383 nan 4.420 nan 0.000 0.287 123 P C -0.827 176.510 177.300 0.062 0.000 1.281 123 P CA 0.009 63.126 63.100 0.028 0.000 0.781 123 P CB 0.992 32.704 31.700 0.020 0.000 0.903 124 I N 2.721 123.344 120.570 0.090 0.000 2.330 124 I HA 0.232 4.402 4.170 -0.001 0.000 0.289 124 I C 1.382 177.564 176.117 0.109 0.000 1.001 124 I CA -0.195 61.168 61.300 0.105 0.000 1.193 124 I CB 1.683 39.766 38.000 0.138 0.000 1.345 124 I HN 0.394 nan 8.210 nan 0.000 0.461 125 E N 3.705 123.956 120.200 0.086 0.000 2.140 125 E HA 0.000 4.350 4.350 -0.001 0.000 0.191 125 E C 0.116 176.768 176.600 0.087 0.000 0.973 125 E CA 0.542 56.990 56.400 0.080 0.000 0.829 125 E CB 0.453 30.188 29.700 0.058 0.000 0.781 125 E HN 0.566 nan 8.360 nan 0.000 0.466 126 N N -0.918 117.825 118.700 0.072 0.000 2.425 126 N HA 0.421 5.160 4.740 -0.001 0.000 0.289 126 N C -1.065 174.465 175.510 0.033 0.000 1.074 126 N CA 0.502 53.584 53.050 0.052 0.000 0.905 126 N CB 1.992 40.500 38.487 0.036 0.000 1.586 126 N HN 0.197 nan 8.380 nan 0.000 0.490 127 G N 0.647 109.447 108.800 -0.000 0.000 2.355 127 G HA2 0.258 4.218 3.960 -0.001 0.000 0.619 127 G HA3 0.258 4.218 3.960 -0.001 0.000 0.619 127 G C -2.529 172.341 174.900 -0.051 0.000 1.337 127 G CA -0.908 44.180 45.100 -0.020 0.000 0.993 127 G HN 0.492 nan 8.290 nan 0.000 0.599 128 L N -0.051 121.146 121.223 -0.043 0.000 2.431 128 L HA 0.651 4.990 4.340 -0.001 0.000 0.266 128 L C 0.412 177.304 176.870 0.036 0.000 0.978 128 L CA -0.877 53.940 54.840 -0.040 0.000 0.822 128 L CB 1.791 43.785 42.059 -0.108 0.000 1.310 128 L HN 0.682 nan 8.230 nan 0.000 0.409 129 I N 2.679 123.299 120.570 0.084 0.000 2.496 129 I HA 0.134 4.304 4.170 -0.001 0.000 0.285 129 I C 0.735 176.903 176.117 0.086 0.000 1.080 129 I CA 0.189 61.520 61.300 0.052 0.000 1.404 129 I CB 1.219 39.239 38.000 0.032 0.000 1.403 129 I HN 0.300 nan 8.210 nan 0.000 0.539 130 V N 5.416 125.378 119.914 0.081 0.000 3.330 130 V HA 0.477 4.596 4.120 -0.001 0.000 0.309 130 V C 0.329 176.545 176.094 0.203 0.000 1.481 130 V CA 0.433 62.820 62.300 0.145 0.000 1.068 130 V CB 0.632 32.496 31.823 0.069 0.000 0.935 130 V HN 0.953 nan 8.190 nan 0.000 0.453 131 G N -0.616 108.308 108.800 0.206 0.000 2.377 131 G HA2 0.447 4.406 3.960 -0.001 0.000 0.297 131 G HA3 0.447 4.406 3.960 -0.001 0.000 0.297 131 G C -1.784 173.245 174.900 0.216 0.000 1.547 131 G CA -0.516 44.800 45.100 0.360 0.000 0.833 131 G HN -0.078 nan 8.290 nan 0.000 0.583 132 F N 0.419 120.763 119.950 0.656 0.000 2.538 132 F HA 0.823 5.349 4.527 -0.001 0.000 0.325 132 F C 0.472 176.479 175.800 0.346 0.000 1.066 132 F CA -0.690 57.607 58.000 0.494 0.000 0.946 132 F CB 2.852 42.303 39.000 0.752 0.000 1.199 132 F HN 0.463 nan 8.300 nan 0.000 0.473 133 K N 0.820 121.265 120.400 0.075 0.000 2.477 133 K HA 0.836 5.155 4.320 -0.001 0.000 0.255 133 K C -0.849 175.144 176.600 -1.012 0.000 0.952 133 K CA -0.614 55.407 56.287 -0.443 0.000 0.826 133 K CB 2.478 34.723 32.500 -0.425 0.000 1.331 133 K HN 0.870 nan 8.250 nan 0.000 0.437 134 G N 1.719 109.472 108.800 -1.745 0.000 2.341 134 G HA2 0.338 4.298 3.960 -0.001 0.000 0.299 134 G HA3 0.338 4.298 3.960 -0.001 0.000 0.299 134 G C -1.841 172.228 174.900 -1.384 0.000 1.274 134 G CA -0.911 43.321 45.100 -1.445 0.000 0.853 134 G HN 0.500 nan 8.290 nan 0.000 0.493 135 R N -0.503 119.646 120.500 -0.584 0.000 2.628 135 R HA 0.716 5.055 4.340 -0.001 0.000 0.288 135 R C -1.420 175.003 176.300 0.205 0.000 0.980 135 R CA -0.683 55.307 56.100 -0.183 0.000 0.891 135 R CB 2.428 32.654 30.300 -0.124 0.000 1.188 135 R HN 0.465 nan 8.270 nan 0.000 0.450 136 T N 0.823 115.602 114.554 0.375 0.000 2.881 136 T HA 0.457 4.806 4.350 -0.001 0.000 0.290 136 T C 0.139 174.964 174.700 0.210 0.000 1.000 136 T CA -0.557 61.742 62.100 0.332 0.000 0.978 136 T CB 2.023 71.123 68.868 0.387 0.000 0.997 136 T HN 0.781 nan 8.240 nan 0.000 0.443 137 G N 0.996 109.887 108.800 0.152 0.000 2.474 137 G HA2 0.189 4.149 3.960 -0.001 0.000 0.205 137 G HA3 0.189 4.149 3.960 -0.001 0.000 0.205 137 G C 0.497 175.451 174.900 0.090 0.000 1.934 137 G CA 0.144 45.309 45.100 0.110 0.000 0.713 137 G HN 0.574 nan 8.290 nan 0.000 0.773 138 D N -0.794 119.657 120.400 0.086 0.000 2.379 138 D HA 0.172 4.812 4.640 -0.001 0.000 0.218 138 D C 0.798 177.134 176.300 0.060 0.000 1.006 138 D CA 0.159 54.193 54.000 0.057 0.000 0.893 138 D CB 0.784 41.619 40.800 0.059 0.000 1.019 138 D HN 0.205 nan 8.370 nan 0.000 0.503 139 L N -0.544 120.738 121.223 0.100 0.000 2.171 139 L HA 0.526 4.866 4.340 -0.001 0.000 0.253 139 L C -1.309 175.659 176.870 0.163 0.000 1.054 139 L CA -1.080 53.837 54.840 0.128 0.000 0.927 139 L CB 0.178 42.331 42.059 0.157 0.000 1.513 139 L HN -0.213 nan 8.230 nan 0.000 0.471 140 L N 1.739 123.073 121.223 0.184 0.000 2.312 140 L HA 0.350 4.689 4.340 -0.001 0.000 0.287 140 L C 0.297 177.249 176.870 0.136 0.000 1.091 140 L CA 0.708 55.661 54.840 0.188 0.000 0.846 140 L CB -0.450 41.722 42.059 0.188 0.000 1.219 140 L HN 0.750 nan 8.230 nan 0.000 0.439 141 D N 3.157 123.626 120.400 0.116 0.000 2.123 141 D HA 0.189 4.829 4.640 -0.001 0.000 0.200 141 D C 0.274 176.584 176.300 0.018 0.000 0.976 141 D CA 1.509 55.552 54.000 0.071 0.000 0.831 141 D CB 0.250 41.083 40.800 0.055 0.000 0.974 141 D HN 0.640 nan 8.370 nan 0.000 0.469 142 A N -0.580 122.219 122.820 -0.035 0.000 2.606 142 A HA 0.658 4.977 4.320 -0.001 0.000 0.293 142 A C -1.820 175.658 177.584 -0.176 0.000 1.082 142 A CA -0.501 51.469 52.037 -0.111 0.000 0.685 142 A CB 1.441 20.342 19.000 -0.165 0.000 1.284 142 A HN 0.030 nan 8.150 nan 0.000 0.408 143 I N 0.006 120.473 120.570 -0.171 0.000 2.619 143 I HA 0.781 4.951 4.170 -0.001 0.000 0.292 143 I C 0.123 176.195 176.117 -0.075 0.000 1.100 143 I CA 0.087 61.297 61.300 -0.151 0.000 1.043 143 I CB 2.165 40.126 38.000 -0.067 0.000 1.239 143 I HN 1.123 nan 8.210 nan 0.000 0.420 144 G N 6.161 114.906 108.800 -0.091 0.000 2.694 144 G HA2 0.766 4.726 3.960 -0.001 0.000 0.290 144 G HA3 0.766 4.726 3.960 -0.001 0.000 0.290 144 G C -1.914 172.962 174.900 -0.039 0.000 1.386 144 G CA -0.517 44.512 45.100 -0.119 0.000 0.872 144 G HN 0.491 nan 8.290 nan 0.000 0.475 145 I N 0.085 120.587 120.570 -0.114 0.000 2.647 145 I HA 0.406 4.575 4.170 -0.001 0.000 0.295 145 I C -0.800 175.163 176.117 -0.257 0.000 1.078 145 I CA -0.781 60.412 61.300 -0.178 0.000 1.048 145 I CB 2.466 40.464 38.000 -0.004 0.000 1.239 145 I HN 0.375 nan 8.210 nan 0.000 0.421 146 H N 6.421 125.439 119.070 -0.087 0.000 2.457 146 H HA 0.668 5.224 4.556 -0.001 0.000 0.335 146 H C -0.828 174.469 175.328 -0.052 0.000 1.115 146 H CA -0.353 55.658 56.048 -0.062 0.000 1.219 146 H CB 1.712 31.440 29.762 -0.056 0.000 1.471 146 H HN 0.388 nan 8.280 nan 0.000 0.491 147 M N 1.118 120.774 119.600 0.093 0.000 2.572 147 M HA 0.455 4.934 4.480 -0.001 0.000 0.299 147 M C -0.383 175.930 176.300 0.022 0.000 1.205 147 M CA -0.539 54.789 55.300 0.047 0.000 0.876 147 M CB 2.519 35.144 32.600 0.041 0.000 1.728 147 M HN 0.404 nan 8.290 nan 0.000 0.458 148 S N 0.777 116.482 115.700 0.007 0.000 2.656 148 S HA 0.691 5.161 4.470 -0.001 0.000 0.273 148 S C -1.447 173.140 174.600 -0.021 0.000 1.168 148 S CA -0.790 57.403 58.200 -0.011 0.000 0.817 148 S CB 1.773 64.961 63.200 -0.020 0.000 1.146 148 S HN 0.420 nan 8.310 nan 0.000 0.475 149 L N 0.000 121.207 121.223 -0.027 0.000 2.949 149 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 149 L CA 0.000 54.818 54.840 -0.036 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