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_A 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 0.000 174.543 174.600 -0.095 0.000 1.055 2 S CA 0.000 58.148 58.200 -0.087 0.000 1.107 2 S CB 0.000 63.137 63.200 -0.105 0.000 0.593 3 Q N 2.745 122.497 119.800 -0.079 0.000 2.377 3 Q HA 0.712 5.048 4.340 -0.008 0.000 0.271 3 Q C -1.138 174.821 176.000 -0.068 0.000 1.077 3 Q CA -0.513 55.245 55.803 -0.076 0.000 0.820 3 Q CB 2.287 30.994 28.738 -0.051 0.000 1.347 3 Q HN 0.663 nan 8.270 nan 0.000 0.444 4 T N 2.213 116.726 114.554 -0.068 0.000 2.926 4 T HA 0.549 4.895 4.350 -0.008 0.000 0.289 4 T C -0.289 174.425 174.700 0.024 0.000 1.054 4 T CA -0.747 61.332 62.100 -0.035 0.000 1.015 4 T CB 0.948 69.771 68.868 -0.076 0.000 1.167 4 T HN 0.609 nan 8.240 nan 0.000 0.526 5 I N 2.418 123.014 120.570 0.043 0.000 2.529 5 I HA 0.252 4.417 4.170 -0.008 0.000 0.284 5 I C 0.219 176.390 176.117 0.091 0.000 1.082 5 I CA 0.197 61.526 61.300 0.048 0.000 1.406 5 I CB 1.352 39.371 38.000 0.032 0.000 1.405 5 I HN 0.538 nan 8.210 nan 0.000 0.548 6 T N 6.048 120.636 114.554 0.055 0.000 2.812 6 T HA 0.480 4.825 4.350 -0.008 0.000 0.282 6 T C -0.798 173.847 174.700 -0.090 0.000 0.990 6 T CA -0.407 61.699 62.100 0.009 0.000 0.960 6 T CB 1.828 70.721 68.868 0.043 0.000 0.948 6 T HN 0.232 nan 8.240 nan 0.000 0.438 7 V N 2.881 122.707 119.914 -0.147 0.000 2.709 7 V HA 0.900 5.015 4.120 -0.008 0.000 0.308 7 V C 0.248 176.067 176.094 -0.458 0.000 1.062 7 V CA 0.805 62.987 62.300 -0.197 0.000 0.901 7 V CB 1.285 33.079 31.823 -0.048 0.000 1.003 7 V HN 1.300 nan 8.190 nan 0.000 0.425 8 G N 4.315 112.705 108.800 -0.684 0.000 2.549 8 G HA2 0.180 4.135 3.960 -0.008 0.000 0.404 8 G HA3 0.180 4.135 3.960 -0.008 0.000 0.404 8 G C -0.309 174.035 174.900 -0.927 0.000 1.292 8 G CA -0.138 44.169 45.100 -1.322 0.000 0.935 8 G HN 1.532 nan 8.290 nan 0.000 0.512 9 S N -0.794 114.300 115.700 -1.010 0.000 2.760 9 S HA 0.243 4.708 4.470 -0.008 0.000 0.157 9 S C -0.961 173.273 174.600 -0.610 0.000 0.650 9 S CA -0.482 57.352 58.200 -0.610 0.000 0.855 9 S CB -0.275 62.677 63.200 -0.414 0.000 1.516 9 S HN 0.753 nan 8.310 nan 0.000 0.483 10 W N 2.670 123.708 121.300 -0.437 0.000 2.481 10 W HA 0.553 5.208 4.660 -0.009 0.000 0.320 10 W C 0.869 177.132 176.519 -0.426 0.000 1.209 10 W CA 0.443 57.449 57.345 -0.565 0.000 1.400 10 W CB 0.684 29.384 29.460 -1.267 0.000 1.361 10 W HN 0.893 nan 8.180 nan 0.000 0.456 11 G N 1.619 110.366 108.800 -0.087 0.000 2.441 11 G HA2 0.335 4.291 3.960 -0.008 0.000 0.222 11 G HA3 0.335 4.291 3.960 -0.008 0.000 0.222 11 G C -0.734 174.146 174.900 -0.032 0.000 1.254 11 G CA -0.233 44.843 45.100 -0.040 0.000 0.959 11 G HN 0.579 nan 8.290 nan 0.000 0.474 12 G N -0.904 107.882 108.800 -0.024 0.000 2.932 12 G HA2 0.762 4.717 3.960 -0.008 0.000 0.283 12 G HA3 0.762 4.717 3.960 -0.008 0.000 0.283 12 G C -1.979 172.899 174.900 -0.038 0.000 1.336 12 G CA -0.417 44.674 45.100 -0.015 0.000 1.056 12 G HN 0.602 nan 8.290 nan 0.000 0.522 13 P HA 0.208 nan 4.420 nan 0.000 0.272 13 P C 0.794 178.085 177.300 -0.015 0.000 1.408 13 P CA 0.048 63.128 63.100 -0.034 0.000 0.996 13 P CB 0.960 32.642 31.700 -0.031 0.000 1.481 14 G N 0.015 108.817 108.800 0.003 0.000 2.510 14 G HA2 0.516 4.472 3.960 -0.008 0.000 0.280 14 G HA3 0.516 4.472 3.960 -0.008 0.000 0.280 14 G C 0.253 175.165 174.900 0.019 0.000 1.386 14 G CA 0.156 45.265 45.100 0.016 0.000 1.047 14 G HN 0.404 nan 8.290 nan 0.000 0.527 15 G N -1.150 107.671 108.800 0.035 0.000 2.855 15 G HA2 -0.204 3.752 3.960 -0.008 0.000 0.352 15 G HA3 -0.204 3.752 3.960 -0.008 0.000 0.352 15 G C -0.379 174.546 174.900 0.041 0.000 1.415 15 G CA -0.029 45.101 45.100 0.049 0.000 0.871 15 G HN 0.875 nan 8.290 nan 0.000 0.543 16 N N 0.464 119.202 118.700 0.062 0.000 2.425 16 N HA 0.529 5.264 4.740 -0.008 0.000 0.268 16 N C 0.662 176.210 175.510 0.062 0.000 0.991 16 N CA 0.145 53.232 53.050 0.061 0.000 0.931 16 N CB 1.321 39.857 38.487 0.082 0.000 1.130 16 N HN 0.979 nan 8.380 nan 0.000 0.493 17 G N 1.609 110.422 108.800 0.021 0.000 2.305 17 G HA2 0.105 4.061 3.960 -0.008 0.000 0.243 17 G HA3 0.105 4.061 3.960 -0.008 0.000 0.243 17 G C -0.533 174.410 174.900 0.071 0.000 1.288 17 G CA -0.120 44.970 45.100 -0.017 0.000 0.901 17 G HN 0.631 nan 8.290 nan 0.000 0.516 18 W N 1.812 123.078 121.300 -0.056 0.000 2.869 18 W HA 0.791 5.449 4.660 -0.003 0.000 0.345 18 W C -1.142 175.392 176.519 0.026 0.000 1.191 18 W CA -1.927 55.383 57.345 -0.059 0.000 1.104 18 W CB 1.630 30.898 29.460 -0.321 0.000 1.471 18 W HN 0.398 nan 8.180 nan 0.000 0.612 19 D N 0.574 121.379 120.400 0.676 0.000 2.300 19 D HA 0.049 4.684 4.640 -0.008 0.000 0.218 19 D C -0.254 176.439 176.300 0.655 0.000 1.326 19 D CA -0.139 54.190 54.000 0.548 0.000 0.942 19 D CB 1.058 42.033 40.800 0.291 0.000 1.495 19 D HN 0.704 nan 8.370 nan 0.000 0.545 20 E N 1.229 121.918 120.200 0.816 0.000 2.358 20 E HA 0.278 4.623 4.350 -0.008 0.000 0.195 20 E C 1.206 178.086 176.600 0.467 0.000 1.010 20 E CA 0.554 57.337 56.400 0.638 0.000 0.856 20 E CB 0.258 30.415 29.700 0.762 0.000 0.795 20 E HN 0.713 nan 8.360 nan 0.000 0.504 21 G N 0.625 109.639 108.800 0.357 0.000 2.685 21 G HA2 -0.209 3.747 3.960 -0.008 0.000 0.387 21 G HA3 -0.209 3.747 3.960 -0.008 0.000 0.387 21 G C -0.429 174.410 174.900 -0.101 0.000 1.324 21 G CA -0.488 44.606 45.100 -0.010 0.000 0.878 21 G HN 0.103 nan 8.290 nan 0.000 0.527 22 S N 0.274 115.733 115.700 -0.403 0.000 2.480 22 S HA 0.774 5.240 4.470 -0.008 0.000 0.286 22 S C -0.546 173.764 174.600 -0.484 0.000 1.180 22 S CA -0.279 57.740 58.200 -0.300 0.000 1.075 22 S CB 0.939 63.960 63.200 -0.298 0.000 0.996 22 S HN 0.531 nan 8.310 nan 0.000 0.487 23 Y N 0.641 120.787 120.300 -0.257 0.000 3.012 23 Y HA 0.377 4.925 4.550 -0.004 0.000 0.324 23 Y C 2.031 177.869 175.900 -0.104 0.000 1.342 23 Y CA -1.048 56.909 58.100 -0.239 0.000 1.076 23 Y CB -0.212 38.065 38.460 -0.305 0.000 1.372 23 Y HN 0.485 nan 8.280 nan 0.000 0.688 24 T N -0.638 113.986 114.554 0.116 0.000 3.067 24 T HA 0.435 4.780 4.350 -0.008 0.000 0.257 24 T C 0.417 175.206 174.700 0.150 0.000 1.105 24 T CA 0.867 63.025 62.100 0.096 0.000 1.104 24 T CB -0.106 68.824 68.868 0.104 0.000 0.925 24 T HN 0.865 nan 8.240 nan 0.000 0.498 25 G N 0.421 109.306 108.800 0.141 0.000 2.321 25 G HA2 0.466 4.421 3.960 -0.008 0.000 0.296 25 G HA3 0.466 4.421 3.960 -0.008 0.000 0.296 25 G C -2.226 172.718 174.900 0.074 0.000 1.287 25 G CA -0.910 44.288 45.100 0.164 0.000 0.846 25 G HN 0.064 nan 8.290 nan 0.000 0.508 26 I N 0.148 120.753 120.570 0.058 0.000 2.569 26 I HA 0.558 4.724 4.170 -0.008 0.000 0.296 26 I C 0.748 176.797 176.117 -0.113 0.000 1.028 26 I CA -0.634 60.659 61.300 -0.011 0.000 1.082 26 I CB 1.977 40.018 38.000 0.068 0.000 1.264 26 I HN 0.764 nan 8.210 nan 0.000 0.429 27 R N 2.000 122.380 120.500 -0.199 0.000 2.342 27 R HA 0.267 4.603 4.340 -0.008 0.000 0.204 27 R C 0.075 176.295 176.300 -0.134 0.000 0.882 27 R CA 0.126 56.134 56.100 -0.152 0.000 1.041 27 R CB 1.370 31.546 30.300 -0.207 0.000 1.188 27 R HN 0.639 nan 8.270 nan 0.000 0.598 28 Q N 0.382 120.055 119.800 -0.212 0.000 2.438 28 Q HA 0.397 4.733 4.340 -0.008 0.000 0.272 28 Q C -1.900 173.902 176.000 -0.330 0.000 0.994 28 Q CA -0.457 55.205 55.803 -0.235 0.000 0.887 28 Q CB 2.027 30.648 28.738 -0.195 0.000 1.432 28 Q HN 0.014 nan 8.270 nan 0.000 0.392 29 I N 2.088 122.432 120.570 -0.378 0.000 2.509 29 I HA 0.448 4.614 4.170 -0.008 0.000 0.293 29 I C -0.786 175.074 176.117 -0.428 0.000 1.020 29 I CA -0.520 60.490 61.300 -0.483 0.000 1.088 29 I CB 2.234 39.907 38.000 -0.545 0.000 1.267 29 I HN 0.539 nan 8.210 nan 0.000 0.430 30 E N 6.276 126.192 120.200 -0.474 0.000 2.234 30 E HA 0.691 5.036 4.350 -0.008 0.000 0.266 30 E C -1.597 174.802 176.600 -0.335 0.000 0.877 30 E CA -0.762 55.438 56.400 -0.333 0.000 0.758 30 E CB 2.777 32.312 29.700 -0.274 0.000 1.170 30 E HN 0.359 nan 8.360 nan 0.000 0.415 31 L N -0.691 120.421 121.223 -0.185 0.000 2.600 31 L HA 0.731 5.067 4.340 -0.008 0.000 0.257 31 L C -0.691 176.217 176.870 0.063 0.000 1.048 31 L CA -0.883 53.930 54.840 -0.045 0.000 0.869 31 L CB 1.521 43.621 42.059 0.068 0.000 1.482 31 L HN 0.436 nan 8.230 nan 0.000 0.408 32 S N -0.254 115.555 115.700 0.182 0.000 2.542 32 S HA 0.927 5.392 4.470 -0.008 0.000 0.293 32 S C -1.210 173.621 174.600 0.385 0.000 1.089 32 S CA -0.493 57.849 58.200 0.237 0.000 0.961 32 S CB 1.560 64.879 63.200 0.199 0.000 1.062 32 S HN 1.394 nan 8.310 nan 0.000 0.483 33 Y N -0.467 119.912 120.300 0.133 0.000 2.544 33 Y HA 0.747 5.292 4.550 -0.008 0.000 0.342 33 Y C -0.176 175.503 175.900 -0.367 0.000 1.062 33 Y CA -1.040 57.052 58.100 -0.013 0.000 1.023 33 Y CB 1.306 39.806 38.460 0.068 0.000 1.308 33 Y HN 0.683 nan 8.280 nan 0.000 0.457 34 K N 0.785 120.642 120.400 -0.904 0.000 2.641 34 K HA 0.194 4.510 4.320 -0.008 0.000 0.222 34 K C 0.214 176.637 176.600 -0.295 0.000 1.474 34 K CA 0.599 56.487 56.287 -0.666 0.000 0.873 34 K CB 0.536 32.570 32.500 -0.776 0.000 1.817 34 K HN 0.786 nan 8.250 nan 0.000 0.419 35 E N 0.102 120.148 120.200 -0.256 0.000 2.465 35 E HA 0.264 4.610 4.350 -0.008 0.000 0.209 35 E C -0.429 175.998 176.600 -0.288 0.000 0.951 35 E CA -0.119 56.171 56.400 -0.184 0.000 0.997 35 E CB 1.646 31.287 29.700 -0.099 0.000 1.025 35 E HN 0.243 nan 8.360 nan 0.000 0.500 36 A N 0.448 123.138 122.820 -0.217 0.000 2.485 36 A HA 0.626 4.941 4.320 -0.008 0.000 0.292 36 A C -1.108 176.595 177.584 0.198 0.000 1.147 36 A CA -0.672 51.336 52.037 -0.048 0.000 0.750 36 A CB 1.100 20.087 19.000 -0.023 0.000 1.331 36 A HN 0.025 nan 8.150 nan 0.000 0.419 37 I N 1.839 122.565 120.570 0.260 0.000 2.325 37 I HA 0.310 4.476 4.170 -0.008 0.000 0.291 37 I C 1.161 177.521 176.117 0.406 0.000 1.019 37 I CA 0.572 62.077 61.300 0.342 0.000 1.302 37 I CB 0.674 38.848 38.000 0.289 0.000 1.401 37 I HN 0.859 nan 8.210 nan 0.000 0.485 38 G N 5.132 114.216 108.800 0.474 0.000 2.728 38 G HA2 0.014 3.970 3.960 -0.008 0.000 0.223 38 G HA3 0.014 3.970 3.960 -0.008 0.000 0.223 38 G C 0.323 175.378 174.900 0.258 0.000 1.379 38 G CA 0.037 45.324 45.100 0.312 0.000 0.870 38 G HN 0.533 nan 8.290 nan 0.000 0.591 39 S N 0.174 116.001 115.700 0.211 0.000 2.549 39 S HA 0.479 4.944 4.470 -0.008 0.000 0.279 39 S C -1.263 173.472 174.600 0.226 0.000 1.321 39 S CA -0.042 58.252 58.200 0.157 0.000 1.054 39 S CB 0.816 64.051 63.200 0.059 0.000 0.899 39 S HN 0.281 nan 8.310 nan 0.000 0.497 40 F N 3.022 123.007 119.950 0.058 0.000 2.671 40 F HA 0.500 5.025 4.527 -0.003 0.000 0.332 40 F C -0.405 175.313 175.800 -0.138 0.000 1.189 40 F CA -0.232 57.789 58.000 0.036 0.000 0.988 40 F CB 1.113 40.265 39.000 0.254 0.000 1.258 40 F HN 0.563 nan 8.300 nan 0.000 0.471 41 S N 5.488 120.667 115.700 -0.869 0.000 2.536 41 S HA 0.813 5.278 4.470 -0.008 0.000 0.271 41 S C -1.834 172.302 174.600 -0.773 0.000 1.134 41 S CA -0.641 57.139 58.200 -0.701 0.000 0.897 41 S CB 1.465 64.347 63.200 -0.530 0.000 1.094 41 S HN 1.157 nan 8.310 nan 0.000 0.473 42 V N 3.002 122.538 119.914 -0.631 0.000 2.914 42 V HA 0.703 4.818 4.120 -0.008 0.000 0.314 42 V C -1.209 174.484 176.094 -0.669 0.000 1.084 42 V CA -1.238 60.648 62.300 -0.690 0.000 0.963 42 V CB 1.686 33.088 31.823 -0.701 0.000 1.025 42 V HN 1.016 nan 8.190 nan 0.000 0.432 43 I N 6.395 126.643 120.570 -0.538 0.000 2.310 43 I HA 0.368 4.534 4.170 -0.008 0.000 0.287 43 I C -0.694 175.211 176.117 -0.353 0.000 1.073 43 I CA -0.287 60.800 61.300 -0.356 0.000 1.216 43 I CB 0.538 38.389 38.000 -0.249 0.000 1.415 43 I HN 0.672 nan 8.210 nan 0.000 0.480 44 Y N 3.603 123.773 120.300 -0.216 0.000 2.282 44 Y HA 0.189 4.736 4.550 -0.005 0.000 0.335 44 Y C 0.511 176.295 175.900 -0.192 0.000 1.335 44 Y CA -0.290 57.667 58.100 -0.238 0.000 1.529 44 Y CB 0.459 38.617 38.460 -0.503 0.000 1.429 44 Y HN 0.421 nan 8.280 nan 0.000 0.563 45 D N 0.617 121.002 120.400 -0.025 0.000 2.344 45 D HA 0.305 4.941 4.640 -0.008 0.000 0.239 45 D C -1.791 174.535 176.300 0.044 0.000 1.064 45 D CA -0.462 53.449 54.000 -0.148 0.000 0.829 45 D CB 0.913 41.322 40.800 -0.652 0.000 1.129 45 D HN 0.274 nan 8.370 nan 0.000 0.506 46 L N 4.455 125.737 121.223 0.097 0.000 2.313 46 L HA 0.443 4.778 4.340 -0.008 0.000 0.273 46 L C -0.445 176.461 176.870 0.061 0.000 1.028 46 L CA -0.230 54.656 54.840 0.076 0.000 0.871 46 L CB -0.479 41.618 42.059 0.063 0.000 1.242 46 L HN 0.616 nan 8.230 nan 0.000 0.434 47 N N 4.003 122.736 118.700 0.056 0.000 2.725 47 N HA -0.186 4.549 4.740 -0.008 0.000 0.251 47 N C 0.959 176.523 175.510 0.091 0.000 1.031 47 N CA 0.938 54.027 53.050 0.064 0.000 0.720 47 N CB -1.006 37.499 38.487 0.029 0.000 0.930 47 N HN 1.112 nan 8.380 nan 0.000 0.543 48 G N -1.604 107.278 108.800 0.137 0.000 2.176 48 G HA2 -0.288 3.667 3.960 -0.008 0.000 0.253 48 G HA3 -0.288 3.667 3.960 -0.008 0.000 0.253 48 G C -0.380 174.593 174.900 0.122 0.000 0.979 48 G CA 0.382 45.580 45.100 0.164 0.000 0.641 48 G HN 0.519 nan 8.290 nan 0.000 0.530 49 D N 1.044 121.500 120.400 0.093 0.000 2.350 49 D HA 0.572 5.208 4.640 -0.008 0.000 0.245 49 D C -2.246 174.101 176.300 0.078 0.000 1.036 49 D CA -1.578 52.472 54.000 0.084 0.000 0.848 49 D CB 2.536 43.393 40.800 0.095 0.000 1.307 49 D HN 0.063 nan 8.370 nan 0.000 0.469 50 P HA 0.223 nan 4.420 nan 0.000 0.280 50 P C -1.007 176.361 177.300 0.115 0.000 1.244 50 P CA -0.425 62.697 63.100 0.036 0.000 0.784 50 P CB 0.500 32.193 31.700 -0.012 0.000 0.913 51 F N 3.230 123.159 119.950 -0.035 0.000 2.500 51 F HA 0.246 4.771 4.527 -0.004 0.000 0.349 51 F C 0.092 175.864 175.800 -0.048 0.000 1.127 51 F CA -0.568 57.428 58.000 -0.005 0.000 0.998 51 F CB 1.032 40.073 39.000 0.070 0.000 1.237 51 F HN 0.226 nan 8.300 nan 0.000 0.439 52 S N 4.143 119.613 115.700 -0.385 0.000 2.506 52 S HA 0.407 4.872 4.470 -0.008 0.000 0.291 52 S C 0.776 175.161 174.600 -0.358 0.000 1.230 52 S CA -0.328 57.673 58.200 -0.331 0.000 1.107 52 S CB 0.243 63.264 63.200 -0.297 0.000 0.942 52 S HN 0.956 nan 8.310 nan 0.000 0.502 53 G N 3.469 112.207 108.800 -0.103 0.000 2.716 53 G HA2 0.420 4.375 3.960 -0.008 0.000 0.251 53 G HA3 0.420 4.375 3.960 -0.008 0.000 0.251 53 G C -2.622 172.211 174.900 -0.112 0.000 1.224 53 G CA -1.437 43.720 45.100 0.095 0.000 0.891 53 G HN 0.581 nan 8.290 nan 0.000 0.561 54 P HA 0.146 nan 4.420 nan 0.000 0.268 54 P C -0.354 176.545 177.300 -0.668 0.000 1.205 54 P CA -0.004 62.935 63.100 -0.267 0.000 0.771 54 P CB 0.554 32.184 31.700 -0.117 0.000 0.858 55 K N 2.782 122.862 120.400 -0.533 0.000 2.339 55 K HA 0.152 4.468 4.320 -0.008 0.000 0.286 55 K C -0.083 176.140 176.600 -0.628 0.000 1.050 55 K CA -0.172 55.791 56.287 -0.542 0.000 0.956 55 K CB 0.351 32.676 32.500 -0.292 0.000 0.990 55 K HN 0.552 nan 8.250 nan 0.000 0.475 56 H N 1.586 120.455 119.070 -0.334 0.000 2.439 56 H HA 0.101 4.653 4.556 -0.006 0.000 0.239 56 H C -0.019 175.220 175.328 -0.147 0.000 1.432 56 H CA -0.343 55.514 56.048 -0.318 0.000 1.373 56 H CB 0.535 29.868 29.762 -0.714 0.000 1.463 56 H HN 0.417 nan 8.280 nan 0.000 0.530 57 T N 1.560 116.103 114.554 -0.019 0.000 2.910 57 T HA 0.346 4.692 4.350 -0.008 0.000 0.293 57 T C 0.281 174.994 174.700 0.022 0.000 1.015 57 T CA -0.435 61.657 62.100 -0.014 0.000 1.094 57 T CB 0.540 69.379 68.868 -0.048 0.000 0.968 57 T HN 0.584 nan 8.240 nan 0.000 0.521 58 S N 2.577 118.282 115.700 0.008 0.000 2.526 58 S HA 0.419 4.884 4.470 -0.008 0.000 0.293 58 S C 0.796 175.358 174.600 -0.062 0.000 1.092 58 S CA -0.860 57.331 58.200 -0.015 0.000 0.980 58 S CB 1.700 64.887 63.200 -0.021 0.000 1.048 58 S HN 0.801 nan 8.310 nan 0.000 0.483 59 K N 3.074 123.434 120.400 -0.066 0.000 2.365 59 K HA 0.158 4.474 4.320 -0.008 0.000 0.199 59 K C 0.485 177.018 176.600 -0.112 0.000 1.045 59 K CA 0.442 56.687 56.287 -0.070 0.000 0.962 59 K CB -0.389 32.084 32.500 -0.045 0.000 0.759 59 K HN 0.474 nan 8.250 nan 0.000 0.469 60 L N 3.421 124.514 121.223 -0.217 0.000 2.559 60 L HA 0.032 4.368 4.340 -0.008 0.000 0.282 60 L C -1.693 175.064 176.870 -0.189 0.000 1.232 60 L CA -0.961 53.688 54.840 -0.318 0.000 0.885 60 L CB -0.364 41.201 42.059 -0.824 0.000 1.131 60 L HN 0.246 nan 8.230 nan 0.000 0.498 61 P HA 0.034 nan 4.420 nan 0.000 0.225 61 P C -0.474 176.946 177.300 0.200 0.000 1.768 61 P CA -0.187 62.951 63.100 0.063 0.000 0.943 61 P CB -0.137 31.594 31.700 0.052 0.000 1.936 62 Y N 0.916 121.199 120.300 -0.028 0.000 2.298 62 Y HA 0.392 4.934 4.550 -0.014 0.000 0.329 62 Y C 1.505 177.326 175.900 -0.132 0.000 1.293 62 Y CA -1.440 56.613 58.100 -0.079 0.000 1.388 62 Y CB 0.106 38.539 38.460 -0.045 0.000 1.309 62 Y HN 0.035 nan 8.280 nan 0.000 0.544 63 K N 1.621 121.918 120.400 -0.171 0.000 2.227 63 K HA 0.496 4.811 4.320 -0.008 0.000 0.280 63 K C -0.521 176.001 176.600 -0.129 0.000 1.041 63 K CA -0.741 55.429 56.287 -0.196 0.000 0.905 63 K CB -0.584 31.719 32.500 -0.329 0.000 1.068 63 K HN 0.747 nan 8.250 nan 0.000 0.470 64 N N -0.211 118.490 118.700 0.002 0.000 2.476 64 N HA 0.616 5.351 4.740 -0.008 0.000 0.275 64 N C -0.740 174.828 175.510 0.095 0.000 1.190 64 N CA -0.716 52.367 53.050 0.055 0.000 0.977 64 N CB 2.041 40.538 38.487 0.017 0.000 1.200 64 N HN 0.451 nan 8.380 nan 0.000 0.515 65 V N -0.880 119.060 119.914 0.043 0.000 3.012 65 V HA 0.497 4.612 4.120 -0.008 0.000 0.307 65 V C -1.538 174.505 176.094 -0.085 0.000 1.166 65 V CA -0.795 61.506 62.300 0.001 0.000 0.974 65 V CB 1.995 33.775 31.823 -0.072 0.000 1.040 65 V HN 0.663 nan 8.190 nan 0.000 0.428 66 K N 5.097 125.461 120.400 -0.060 0.000 2.345 66 K HA 0.682 4.998 4.320 -0.008 0.000 0.255 66 K C -1.567 174.980 176.600 -0.089 0.000 0.934 66 K CA -0.711 55.515 56.287 -0.102 0.000 0.801 66 K CB 1.704 34.162 32.500 -0.071 0.000 1.137 66 K HN 0.717 nan 8.250 nan 0.000 0.424 67 I N 3.935 124.393 120.570 -0.187 0.000 2.405 67 I HA 0.159 4.325 4.170 -0.008 0.000 0.280 67 I C -0.435 175.520 176.117 -0.270 0.000 1.027 67 I CA -0.409 60.727 61.300 -0.274 0.000 1.161 67 I CB 1.634 39.306 38.000 -0.547 0.000 1.300 67 I HN 0.468 nan 8.210 nan 0.000 0.463 68 E N 6.539 126.670 120.200 -0.115 0.000 1.941 68 E HA 0.243 4.588 4.350 -0.008 0.000 0.275 68 E C -0.632 175.957 176.600 -0.020 0.000 1.113 68 E CA -0.657 55.707 56.400 -0.060 0.000 0.878 68 E CB 0.721 30.429 29.700 0.013 0.000 1.070 68 E HN 0.320 nan 8.360 nan 0.000 0.399 69 L N 2.173 123.367 121.223 -0.049 0.000 2.453 69 L HA 0.137 4.473 4.340 -0.008 0.000 0.261 69 L C 1.224 178.161 176.870 0.112 0.000 1.179 69 L CA 0.248 55.118 54.840 0.050 0.000 0.813 69 L CB -0.182 41.914 42.059 0.061 0.000 1.110 69 L HN 0.439 nan 8.230 nan 0.000 0.466 70 K N 2.884 123.366 120.400 0.137 0.000 3.001 70 K HA 0.135 4.451 4.320 -0.008 0.000 0.257 70 K C -0.087 176.621 176.600 0.181 0.000 1.290 70 K CA -0.375 55.993 56.287 0.136 0.000 1.252 70 K CB -1.249 31.309 32.500 0.096 0.000 1.656 70 K HN 0.427 nan 8.250 nan 0.000 0.351 71 F N 2.497 122.489 119.950 0.071 0.000 2.629 71 F HA 0.120 4.643 4.527 -0.007 0.000 0.369 71 F C -0.787 175.060 175.800 0.078 0.000 1.125 71 F CA -1.064 56.992 58.000 0.092 0.000 1.330 71 F CB 1.252 40.297 39.000 0.075 0.000 1.071 71 F HN 0.311 nan 8.300 nan 0.000 0.595 72 P HA 0.060 nan 4.420 nan 0.000 0.275 72 P C 0.363 177.555 177.300 -0.179 0.000 1.310 72 P CA 0.306 62.917 63.100 -0.814 0.000 0.904 72 P CB 0.279 31.340 31.700 -1.064 0.000 1.381 73 D N 0.758 121.120 120.400 -0.064 0.000 2.218 73 D HA -0.101 4.534 4.640 -0.008 0.000 0.204 73 D C 0.587 176.950 176.300 0.105 0.000 0.976 73 D CA 1.140 55.161 54.000 0.035 0.000 0.853 73 D CB 0.427 41.239 40.800 0.020 0.000 0.939 73 D HN 0.412 nan 8.370 nan 0.000 0.481 74 E N -0.297 119.975 120.200 0.119 0.000 2.158 74 E HA 0.387 4.732 4.350 -0.008 0.000 0.271 74 E C -1.055 175.677 176.600 0.220 0.000 0.911 74 E CA -0.563 55.891 56.400 0.090 0.000 0.767 74 E CB 0.974 30.723 29.700 0.083 0.000 1.120 74 E HN -0.095 nan 8.360 nan 0.000 0.405 75 F N 1.622 121.640 119.950 0.112 0.000 2.692 75 F HA 0.510 5.032 4.527 -0.008 0.000 0.320 75 F C -1.592 174.288 175.800 0.133 0.000 1.123 75 F CA -1.499 56.581 58.000 0.135 0.000 0.961 75 F CB 0.359 39.441 39.000 0.137 0.000 1.383 75 F HN 0.146 nan 8.300 nan 0.000 0.483 76 L N 1.728 123.127 121.223 0.293 0.000 2.416 76 L HA 0.240 4.576 4.340 -0.008 0.000 0.272 76 L C 1.076 178.077 176.870 0.220 0.000 1.161 76 L CA 0.513 55.488 54.840 0.226 0.000 0.845 76 L CB 0.598 42.822 42.059 0.274 0.000 1.119 76 L HN 0.996 nan 8.230 nan 0.000 0.464 77 E N 0.674 120.955 120.200 0.135 0.000 2.562 77 E HA 0.201 4.547 4.350 -0.008 0.000 0.214 77 E C -0.656 176.019 176.600 0.125 0.000 0.979 77 E CA 0.112 56.581 56.400 0.114 0.000 1.002 77 E CB 0.652 30.360 29.700 0.013 0.000 1.048 77 E HN 0.641 nan 8.360 nan 0.000 0.488 78 S N -0.490 115.301 115.700 0.153 0.000 2.580 78 S HA 0.327 4.792 4.470 -0.008 0.000 0.281 78 S C -1.488 173.203 174.600 0.152 0.000 1.129 78 S CA -0.657 57.608 58.200 0.109 0.000 0.862 78 S CB 2.112 65.341 63.200 0.049 0.000 1.090 78 S HN 0.016 nan 8.310 nan 0.000 0.451 79 V N 2.993 122.951 119.914 0.074 0.000 2.483 79 V HA 0.816 4.931 4.120 -0.008 0.000 0.297 79 V C -0.354 175.589 176.094 -0.252 0.000 1.027 79 V CA -0.470 61.856 62.300 0.044 0.000 0.855 79 V CB 1.514 33.490 31.823 0.256 0.000 0.995 79 V HN 0.980 nan 8.190 nan 0.000 0.424 80 S N 2.994 118.408 115.700 -0.477 0.000 2.595 80 S HA 1.035 5.501 4.470 -0.008 0.000 0.281 80 S C -0.295 173.639 174.600 -1.109 0.000 1.117 80 S CA -0.163 57.545 58.200 -0.820 0.000 0.873 80 S CB 2.541 65.473 63.200 -0.446 0.000 1.108 80 S HN 1.468 nan 8.310 nan 0.000 0.477 81 G N -0.076 107.734 108.800 -1.649 0.000 2.342 81 G HA2 0.510 4.466 3.960 -0.008 0.000 0.297 81 G HA3 0.510 4.466 3.960 -0.008 0.000 0.297 81 G C -2.559 171.759 174.900 -0.969 0.000 1.313 81 G CA -0.711 43.692 45.100 -1.162 0.000 0.830 81 G HN 0.608 nan 8.290 nan 0.000 0.506 82 Y N -0.551 119.633 120.300 -0.193 0.000 2.446 82 Y HA 0.707 5.252 4.550 -0.009 0.000 0.345 82 Y C 0.372 176.367 175.900 0.160 0.000 0.984 82 Y CA -0.465 57.648 58.100 0.022 0.000 1.058 82 Y CB 2.935 41.396 38.460 0.002 0.000 1.220 82 Y HN 0.467 nan 8.280 nan 0.000 0.455 83 T N 2.369 117.111 114.554 0.312 0.000 2.815 83 T HA 0.731 5.076 4.350 -0.008 0.000 0.289 83 T C -0.423 174.386 174.700 0.183 0.000 1.000 83 T CA -0.518 61.730 62.100 0.248 0.000 0.958 83 T CB 0.326 69.337 68.868 0.239 0.000 0.944 83 T HN 0.927 nan 8.240 nan 0.000 0.442 84 G N 4.934 113.816 108.800 0.137 0.000 2.677 84 G HA2 0.659 4.614 3.960 -0.008 0.000 0.291 84 G HA3 0.659 4.614 3.960 -0.008 0.000 0.291 84 G C -3.340 171.621 174.900 0.100 0.000 1.435 84 G CA -1.156 44.009 45.100 0.109 0.000 0.826 84 G HN 0.433 nan 8.290 nan 0.000 0.491 85 P HA 0.443 nan 4.420 nan 0.000 0.275 85 P C -1.095 176.358 177.300 0.255 0.000 1.270 85 P CA -0.339 62.857 63.100 0.161 0.000 0.791 85 P CB 0.544 32.323 31.700 0.131 0.000 1.089 86 F N 0.104 120.093 119.950 0.065 0.000 2.828 86 F HA 0.261 4.782 4.527 -0.010 0.000 0.355 86 F C 0.882 176.716 175.800 0.057 0.000 1.200 86 F CA -0.637 57.404 58.000 0.069 0.000 1.062 86 F CB 0.366 39.419 39.000 0.089 0.000 1.351 86 F HN 0.101 nan 8.300 nan 0.000 0.504 87 S N 2.873 118.718 115.700 0.240 0.000 2.419 87 S HA -0.104 4.362 4.470 -0.008 0.000 0.233 87 S C 2.088 176.597 174.600 -0.152 0.000 1.016 87 S CA 1.431 59.653 58.200 0.037 0.000 0.974 87 S CB 0.056 63.300 63.200 0.074 0.000 0.786 87 S HN 0.696 nan 8.310 nan 0.000 0.492 88 A N 0.751 123.322 122.820 -0.415 0.000 1.898 88 A HA 0.206 4.522 4.320 -0.008 0.000 0.214 88 A C 1.605 178.822 177.584 -0.611 0.000 1.183 88 A CA 0.671 52.402 52.037 -0.510 0.000 0.622 88 A CB -0.283 18.450 19.000 -0.444 0.000 0.824 88 A HN 0.413 nan 8.150 nan 0.000 0.444 89 L N 0.123 120.759 121.223 -0.979 0.000 2.682 89 L HA 0.184 4.520 4.340 -0.008 0.000 0.240 89 L C 1.152 177.874 176.870 -0.247 0.000 1.178 89 L CA 0.677 55.246 54.840 -0.451 0.000 0.970 89 L CB -1.611 40.288 42.059 -0.267 0.000 1.179 89 L HN 0.555 nan 8.230 nan 0.000 0.435 90 A N 0.905 123.576 122.820 -0.248 0.000 1.999 90 A HA -0.205 4.111 4.320 -0.008 0.000 0.261 90 A C 0.620 178.174 177.584 -0.049 0.000 1.316 90 A CA 1.337 53.307 52.037 -0.113 0.000 0.752 90 A CB -1.511 17.441 19.000 -0.080 0.000 1.166 90 A HN 0.505 nan 8.150 nan 0.000 0.311 91 T N 0.864 115.414 114.554 -0.006 0.000 2.912 91 T HA 0.734 5.080 4.350 -0.008 0.000 0.299 91 T C -1.172 173.567 174.700 0.066 0.000 1.052 91 T CA -0.793 61.332 62.100 0.042 0.000 0.996 91 T CB 1.903 70.814 68.868 0.071 0.000 1.070 91 T HN 0.232 nan 8.240 nan 0.000 0.465 92 P HA 0.145 nan 4.420 nan 0.000 0.224 92 P C 0.690 178.027 177.300 0.061 0.000 1.159 92 P CA 0.346 63.478 63.100 0.053 0.000 0.824 92 P CB -0.128 31.594 31.700 0.037 0.000 0.833 93 T N -1.710 112.881 114.554 0.061 0.000 2.882 93 T HA 0.403 4.748 4.350 -0.008 0.000 0.287 93 T C -2.631 172.115 174.700 0.077 0.000 1.014 93 T CA -2.020 60.114 62.100 0.058 0.000 1.049 93 T CB 0.135 69.028 68.868 0.041 0.000 1.001 93 T HN -0.150 nan 8.240 nan 0.000 0.525 94 P HA 0.323 nan 4.420 nan 0.000 0.266 94 P C -0.946 176.404 177.300 0.084 0.000 1.195 94 P CA -0.307 62.840 63.100 0.078 0.000 0.768 94 P CB 0.496 32.233 31.700 0.061 0.000 0.838 95 V N 3.254 123.230 119.914 0.102 0.000 3.007 95 V HA 0.273 4.388 4.120 -0.008 0.000 0.311 95 V C -0.383 175.774 176.094 0.105 0.000 1.120 95 V CA -0.925 61.441 62.300 0.109 0.000 0.980 95 V CB 2.682 34.598 31.823 0.154 0.000 1.033 95 V HN 0.353 nan 8.190 nan 0.000 0.429 96 V N 3.573 123.555 119.914 0.113 0.000 2.405 96 V HA 0.457 4.572 4.120 -0.008 0.000 0.264 96 V C 1.127 177.301 176.094 0.134 0.000 1.048 96 V CA -0.217 62.173 62.300 0.151 0.000 0.966 96 V CB 0.508 32.426 31.823 0.159 0.000 1.015 96 V HN 0.827 nan 8.190 nan 0.000 0.477 97 R N 2.822 123.394 120.500 0.120 0.000 2.075 97 R HA 0.209 4.545 4.340 -0.008 0.000 0.226 97 R C 1.025 177.372 176.300 0.078 0.000 1.114 97 R CA 1.049 57.175 56.100 0.044 0.000 0.972 97 R CB -0.124 30.186 30.300 0.018 0.000 0.869 97 R HN 0.750 nan 8.270 nan 0.000 0.437 98 S N -0.827 114.954 115.700 0.135 0.000 2.618 98 S HA 0.668 5.134 4.470 -0.008 0.000 0.277 98 S C -1.917 172.712 174.600 0.050 0.000 1.138 98 S CA -0.653 57.609 58.200 0.103 0.000 0.844 98 S CB 1.158 64.430 63.200 0.120 0.000 1.127 98 S HN -0.014 nan 8.310 nan 0.000 0.474 99 L N 2.483 123.699 121.223 -0.011 0.000 2.614 99 L HA 0.572 4.907 4.340 -0.008 0.000 0.264 99 L C -0.596 176.107 176.870 -0.277 0.000 0.940 99 L CA 0.091 54.823 54.840 -0.180 0.000 0.903 99 L CB 1.916 43.938 42.059 -0.061 0.000 1.306 99 L HN 0.872 nan 8.230 nan 0.000 0.410 100 T N 1.043 115.336 114.554 -0.436 0.000 2.829 100 T HA 0.776 5.121 4.350 -0.008 0.000 0.280 100 T C -0.811 173.642 174.700 -0.411 0.000 0.999 100 T CA -0.330 61.574 62.100 -0.328 0.000 0.983 100 T CB 0.792 69.538 68.868 -0.203 0.000 0.968 100 T HN 0.133 nan 8.240 nan 0.000 0.446 101 F N 2.001 122.070 119.950 0.198 0.000 2.458 101 F HA 0.595 5.117 4.527 -0.009 0.000 0.336 101 F C 0.586 176.542 175.800 0.259 0.000 1.114 101 F CA -0.932 57.208 58.000 0.234 0.000 0.987 101 F CB 2.223 41.385 39.000 0.270 0.000 1.130 101 F HN 0.482 nan 8.300 nan 0.000 0.458 102 K N 1.741 122.352 120.400 0.352 0.000 2.323 102 K HA 0.486 4.801 4.320 -0.008 0.000 0.259 102 K C -0.181 176.544 176.600 0.207 0.000 0.947 102 K CA -0.842 55.587 56.287 0.236 0.000 0.819 102 K CB 2.043 34.609 32.500 0.110 0.000 1.109 102 K HN 0.721 nan 8.250 nan 0.000 0.429 103 T N -1.470 113.195 114.554 0.185 0.000 2.881 103 T HA 0.092 4.438 4.350 -0.008 0.000 0.278 103 T C 1.014 175.678 174.700 -0.060 0.000 0.982 103 T CA -0.618 61.527 62.100 0.074 0.000 0.989 103 T CB 0.797 69.742 68.868 0.130 0.000 1.058 103 T HN 0.734 nan 8.240 nan 0.000 0.529 104 N N -0.083 118.469 118.700 -0.248 0.000 2.512 104 N HA -0.035 4.700 4.740 -0.008 0.000 0.183 104 N C 1.129 176.541 175.510 -0.164 0.000 1.073 104 N CA 0.083 52.961 53.050 -0.287 0.000 0.911 104 N CB -0.083 38.021 38.487 -0.637 0.000 0.964 104 N HN 0.327 nan 8.380 nan 0.000 0.447 105 K N -0.049 120.283 120.400 -0.113 0.000 2.684 105 K HA 0.247 4.563 4.320 -0.008 0.000 0.215 105 K C 0.972 177.553 176.600 -0.031 0.000 1.073 105 K CA 0.197 56.452 56.287 -0.053 0.000 1.197 105 K CB -0.225 32.261 32.500 -0.023 0.000 0.955 105 K HN 0.379 nan 8.250 nan 0.000 0.473 106 G N 0.694 109.473 108.800 -0.035 0.000 2.609 106 G HA2 -0.421 3.535 3.960 -0.008 0.000 0.235 106 G HA3 -0.421 3.535 3.960 -0.008 0.000 0.235 106 G C 0.093 174.971 174.900 -0.038 0.000 1.177 106 G CA 0.420 45.501 45.100 -0.032 0.000 0.707 106 G HN 0.464 nan 8.290 nan 0.000 0.513 107 R N 1.429 121.900 120.500 -0.048 0.000 2.619 107 R HA 0.406 4.741 4.340 -0.008 0.000 0.268 107 R C 0.616 176.836 176.300 -0.133 0.000 0.990 107 R CA 1.228 57.243 56.100 -0.142 0.000 1.092 107 R CB 0.176 30.363 30.300 -0.187 0.000 0.935 107 R HN 0.589 nan 8.270 nan 0.000 0.415 108 T N 0.455 114.851 114.554 -0.263 0.000 2.886 108 T HA 0.506 4.851 4.350 -0.008 0.000 0.292 108 T C -0.973 173.571 174.700 -0.260 0.000 1.012 108 T CA -0.875 61.170 62.100 -0.090 0.000 0.982 108 T CB 0.777 69.610 68.868 -0.058 0.000 1.018 108 T HN 0.316 nan 8.240 nan 0.000 0.451 109 F N 3.019 123.032 119.950 0.106 0.000 2.293 109 F HA 0.556 5.077 4.527 -0.010 0.000 0.370 109 F C 1.542 177.247 175.800 -0.159 0.000 1.090 109 F CA -0.623 57.450 58.000 0.121 0.000 1.133 109 F CB 0.637 39.880 39.000 0.405 0.000 1.360 109 F HN 1.006 nan 8.300 nan 0.000 0.489 110 G N 4.407 113.032 108.800 -0.291 0.000 2.971 110 G HA2 -0.035 3.921 3.960 -0.008 0.000 0.227 110 G HA3 -0.035 3.921 3.960 -0.008 0.000 0.227 110 G C -2.326 172.164 174.900 -0.684 0.000 1.214 110 G CA -0.943 43.889 45.100 -0.445 0.000 0.854 110 G HN 0.396 nan 8.290 nan 0.000 0.566 111 P HA 0.003 nan 4.420 nan 0.000 0.262 111 P C -1.130 175.855 177.300 -0.523 0.000 1.182 111 P CA 0.521 63.409 63.100 -0.352 0.000 0.761 111 P CB 0.326 31.911 31.700 -0.191 0.000 0.795 112 Y N 1.691 121.859 120.300 -0.220 0.000 2.409 112 Y HA 0.560 5.107 4.550 -0.004 0.000 0.339 112 Y C 1.319 177.100 175.900 -0.199 0.000 1.033 112 Y CA 0.473 58.296 58.100 -0.462 0.000 1.094 112 Y CB 1.569 39.801 38.460 -0.379 0.000 1.210 112 Y HN 0.877 nan 8.280 nan 0.000 0.456 113 G N 2.300 111.162 108.800 0.104 0.000 2.787 113 G HA2 -0.125 3.830 3.960 -0.008 0.000 0.685 113 G HA3 -0.125 3.830 3.960 -0.008 0.000 0.685 113 G C -1.098 173.816 174.900 0.023 0.000 1.437 113 G CA -0.590 44.602 45.100 0.154 0.000 0.872 113 G HN 0.947 nan 8.290 nan 0.000 0.566 114 D N -0.491 119.887 120.400 -0.036 0.000 2.264 114 D HA 0.469 5.104 4.640 -0.008 0.000 0.249 114 D C 0.478 176.679 176.300 -0.166 0.000 1.070 114 D CA -0.535 53.408 54.000 -0.095 0.000 0.912 114 D CB 0.890 41.633 40.800 -0.095 0.000 1.193 114 D HN 0.580 nan 8.370 nan 0.000 0.427 115 E N 0.822 120.848 120.200 -0.290 0.000 2.222 115 E HA 0.062 4.407 4.350 -0.008 0.000 0.312 115 E C -0.570 175.496 176.600 -0.890 0.000 1.263 115 E CA 0.066 56.051 56.400 -0.691 0.000 1.356 115 E CB -0.049 29.193 29.700 -0.764 0.000 1.180 115 E HN 0.433 nan 8.360 nan 0.000 0.494 116 E N 0.453 120.380 120.200 -0.455 0.000 2.212 116 E HA 0.552 4.897 4.350 -0.008 0.000 0.268 116 E C 0.152 176.760 176.600 0.014 0.000 0.902 116 E CA -0.075 56.181 56.400 -0.239 0.000 0.779 116 E CB 1.380 31.005 29.700 -0.124 0.000 1.172 116 E HN 0.336 nan 8.360 nan 0.000 0.409 117 G N 1.452 110.311 108.800 0.098 0.000 2.428 117 G HA2 -0.164 3.792 3.960 -0.008 0.000 0.202 117 G HA3 -0.164 3.792 3.960 -0.008 0.000 0.202 117 G C -0.425 174.652 174.900 0.295 0.000 1.247 117 G CA -0.432 44.780 45.100 0.186 0.000 1.020 117 G HN 0.731 nan 8.290 nan 0.000 0.529 118 T N -0.807 113.893 114.554 0.242 0.000 2.817 118 T HA 0.520 4.865 4.350 -0.008 0.000 0.293 118 T C 0.024 174.824 174.700 0.168 0.000 0.964 118 T CA 0.069 62.296 62.100 0.212 0.000 1.085 118 T CB 0.730 69.687 68.868 0.148 0.000 0.921 118 T HN 1.380 nan 8.240 nan 0.000 0.502 119 Y N 6.814 127.025 120.300 -0.149 0.000 2.442 119 Y HA 0.448 4.993 4.550 -0.008 0.000 0.330 119 Y C -0.562 175.156 175.900 -0.302 0.000 1.129 119 Y CA -1.388 56.367 58.100 -0.576 0.000 1.365 119 Y CB 0.004 38.125 38.460 -0.566 0.000 1.233 119 Y HN 0.649 nan 8.280 nan 0.000 0.529 120 F N 3.944 123.349 119.950 -0.907 0.000 2.538 120 F HA 0.675 5.196 4.527 -0.009 0.000 0.325 120 F C -1.208 173.803 175.800 -1.315 0.000 1.066 120 F CA -1.273 56.138 58.000 -0.981 0.000 0.946 120 F CB 1.528 39.870 39.000 -1.097 0.000 1.199 120 F HN 0.463 nan 8.300 nan 0.000 0.473 121 N N 2.284 120.465 118.700 -0.865 0.000 2.455 121 N HA 0.458 5.194 4.740 -0.008 0.000 0.285 121 N C -2.503 172.763 175.510 -0.406 0.000 1.080 121 N CA -0.554 52.057 53.050 -0.732 0.000 0.932 121 N CB 1.940 40.034 38.487 -0.656 0.000 1.610 121 N HN 0.942 nan 8.380 nan 0.000 0.493 122 L N 4.628 125.675 121.223 -0.293 0.000 2.417 122 L HA 0.707 5.042 4.340 -0.008 0.000 0.259 122 L C -2.720 174.138 176.870 -0.020 0.000 1.023 122 L CA -1.485 53.290 54.840 -0.109 0.000 0.901 122 L CB 1.410 43.431 42.059 -0.064 0.000 1.227 122 L HN 0.448 nan 8.230 nan 0.000 0.454 123 P HA 0.416 nan 4.420 nan 0.000 0.285 123 P C -0.938 176.400 177.300 0.064 0.000 1.259 123 P CA 0.010 63.128 63.100 0.031 0.000 0.794 123 P CB 1.065 32.778 31.700 0.022 0.000 0.940 124 I N 2.706 123.330 120.570 0.090 0.000 2.355 124 I HA 0.215 4.380 4.170 -0.008 0.000 0.288 124 I C 1.263 177.444 176.117 0.108 0.000 0.999 124 I CA -0.224 61.140 61.300 0.108 0.000 1.163 124 I CB 1.572 39.660 38.000 0.146 0.000 1.316 124 I HN 0.350 nan 8.210 nan 0.000 0.454 125 E N 3.668 123.920 120.200 0.087 0.000 2.060 125 E HA -0.038 4.307 4.350 -0.008 0.000 0.189 125 E C 0.286 176.943 176.600 0.094 0.000 0.974 125 E CA 0.712 57.161 56.400 0.082 0.000 0.808 125 E CB 0.142 29.878 29.700 0.060 0.000 0.768 125 E HN 0.531 nan 8.360 nan 0.000 0.453 126 N N -0.181 118.568 118.700 0.081 0.000 2.519 126 N HA 0.396 5.131 4.740 -0.008 0.000 0.286 126 N C -0.928 174.617 175.510 0.059 0.000 1.079 126 N CA 0.066 53.159 53.050 0.071 0.000 0.878 126 N CB 1.833 40.349 38.487 0.049 0.000 1.375 126 N HN 0.196 nan 8.380 nan 0.000 0.514 127 G N 0.873 109.703 108.800 0.051 0.000 2.341 127 G HA2 0.374 4.329 3.960 -0.008 0.000 0.293 127 G HA3 0.374 4.329 3.960 -0.008 0.000 0.293 127 G C -2.498 172.407 174.900 0.008 0.000 1.298 127 G CA -0.785 44.331 45.100 0.027 0.000 0.868 127 G HN 0.534 nan 8.290 nan 0.000 0.540 128 L N 0.049 121.274 121.223 0.005 0.000 2.493 128 L HA 0.647 4.982 4.340 -0.008 0.000 0.265 128 L C -0.264 176.634 176.870 0.047 0.000 0.954 128 L CA -0.564 54.271 54.840 -0.009 0.000 0.844 128 L CB 1.909 43.914 42.059 -0.089 0.000 1.302 128 L HN 0.608 nan 8.230 nan 0.000 0.405 129 I N 4.878 125.499 120.570 0.084 0.000 2.505 129 I HA 0.074 4.240 4.170 -0.008 0.000 0.287 129 I C 0.669 176.817 176.117 0.051 0.000 1.104 129 I CA 0.244 61.568 61.300 0.039 0.000 1.387 129 I CB 1.227 39.235 38.000 0.013 0.000 1.404 129 I HN 0.399 nan 8.210 nan 0.000 0.528 130 V N 6.027 125.980 119.914 0.064 0.000 3.528 130 V HA 0.454 4.569 4.120 -0.008 0.000 0.294 130 V C 0.541 176.753 176.094 0.198 0.000 1.404 130 V CA 0.610 62.980 62.300 0.117 0.000 1.065 130 V CB 0.489 32.355 31.823 0.072 0.000 0.904 130 V HN 0.951 nan 8.190 nan 0.000 0.435 131 G N -0.847 108.063 108.800 0.183 0.000 2.368 131 G HA2 0.432 4.387 3.960 -0.008 0.000 0.293 131 G HA3 0.432 4.387 3.960 -0.008 0.000 0.293 131 G C -1.928 173.121 174.900 0.249 0.000 1.467 131 G CA -0.563 44.770 45.100 0.390 0.000 0.804 131 G HN -0.103 nan 8.290 nan 0.000 0.535 132 F N 0.606 120.983 119.950 0.712 0.000 2.495 132 F HA 0.724 5.248 4.527 -0.005 0.000 0.327 132 F C 0.575 176.654 175.800 0.465 0.000 1.103 132 F CA -0.662 57.674 58.000 0.560 0.000 0.949 132 F CB 2.757 42.211 39.000 0.755 0.000 1.142 132 F HN 0.535 nan 8.300 nan 0.000 0.457 133 K N 1.029 121.567 120.400 0.230 0.000 2.393 133 K HA 0.918 5.233 4.320 -0.008 0.000 0.241 133 K C -0.202 175.987 176.600 -0.684 0.000 1.055 133 K CA -0.510 55.697 56.287 -0.132 0.000 0.951 133 K CB 1.968 34.297 32.500 -0.285 0.000 1.285 133 K HN 0.852 nan 8.250 nan 0.000 0.500 134 G N 0.207 108.407 108.800 -1.000 0.000 2.359 134 G HA2 0.194 4.149 3.960 -0.008 0.000 0.293 134 G HA3 0.194 4.149 3.960 -0.008 0.000 0.293 134 G C -1.856 172.435 174.900 -1.014 0.000 1.300 134 G CA -0.976 43.318 45.100 -1.343 0.000 0.888 134 G HN 0.497 nan 8.290 nan 0.000 0.541 135 R N -0.380 119.706 120.500 -0.690 0.000 2.522 135 R HA 0.645 4.980 4.340 -0.008 0.000 0.283 135 R C -1.538 174.781 176.300 0.032 0.000 1.074 135 R CA -0.733 55.243 56.100 -0.207 0.000 0.925 135 R CB 2.327 32.544 30.300 -0.138 0.000 1.205 135 R HN 0.509 nan 8.270 nan 0.000 0.436 136 T N 1.203 115.887 114.554 0.217 0.000 2.881 136 T HA 0.477 4.823 4.350 -0.008 0.000 0.291 136 T C 0.185 174.984 174.700 0.165 0.000 0.990 136 T CA -0.498 61.761 62.100 0.264 0.000 0.976 136 T CB 1.966 71.059 68.868 0.376 0.000 0.970 136 T HN 0.771 nan 8.240 nan 0.000 0.438 137 G N 1.332 110.206 108.800 0.123 0.000 2.542 137 G HA2 0.179 4.135 3.960 -0.008 0.000 0.208 137 G HA3 0.179 4.135 3.960 -0.008 0.000 0.208 137 G C 0.488 175.435 174.900 0.077 0.000 1.976 137 G CA -0.049 45.104 45.100 0.087 0.000 0.722 137 G HN 0.563 nan 8.290 nan 0.000 0.798 138 D N -0.275 120.165 120.400 0.066 0.000 2.216 138 D HA 0.145 4.781 4.640 -0.008 0.000 0.208 138 D C 0.763 177.093 176.300 0.051 0.000 0.960 138 D CA 0.652 54.676 54.000 0.039 0.000 0.861 138 D CB 0.582 41.397 40.800 0.025 0.000 0.985 138 D HN -0.038 nan 8.370 nan 0.000 0.493 139 L N 0.144 121.434 121.223 0.110 0.000 2.235 139 L HA 0.365 4.700 4.340 -0.008 0.000 0.260 139 L C -0.191 176.792 176.870 0.188 0.000 1.025 139 L CA -1.049 53.888 54.840 0.162 0.000 0.836 139 L CB 0.498 42.696 42.059 0.232 0.000 1.395 139 L HN -0.110 nan 8.230 nan 0.000 0.443 140 L N 0.788 122.146 121.223 0.225 0.000 2.407 140 L HA 0.207 4.542 4.340 -0.008 0.000 0.282 140 L C 0.542 177.493 176.870 0.135 0.000 1.110 140 L CA 0.549 55.526 54.840 0.228 0.000 0.863 140 L CB -0.219 41.995 42.059 0.259 0.000 1.207 140 L HN 0.474 nan 8.230 nan 0.000 0.454 141 D N 3.428 123.878 120.400 0.083 0.000 2.289 141 D HA 0.276 4.912 4.640 -0.008 0.000 0.207 141 D C 0.229 176.519 176.300 -0.017 0.000 0.966 141 D CA 1.241 55.268 54.000 0.045 0.000 0.868 141 D CB 0.341 41.161 40.800 0.033 0.000 0.943 141 D HN 0.657 nan 8.370 nan 0.000 0.514 142 A N -0.200 122.563 122.820 -0.095 0.000 2.606 142 A HA 0.684 4.999 4.320 -0.008 0.000 0.293 142 A C -1.659 175.755 177.584 -0.283 0.000 1.082 142 A CA -0.588 51.346 52.037 -0.171 0.000 0.685 142 A CB 1.335 20.212 19.000 -0.205 0.000 1.284 142 A HN 0.061 nan 8.150 nan 0.000 0.408 143 I N 0.121 120.532 120.570 -0.266 0.000 2.802 143 I HA 0.739 4.904 4.170 -0.008 0.000 0.298 143 I C -0.018 175.986 176.117 -0.188 0.000 1.176 143 I CA -0.320 60.813 61.300 -0.278 0.000 1.025 143 I CB 2.383 40.263 38.000 -0.200 0.000 1.243 143 I HN 1.064 nan 8.210 nan 0.000 0.424 144 G N 5.512 114.230 108.800 -0.137 0.000 2.708 144 G HA2 0.730 4.685 3.960 -0.008 0.000 0.289 144 G HA3 0.730 4.685 3.960 -0.008 0.000 0.289 144 G C -2.222 172.665 174.900 -0.023 0.000 1.416 144 G CA -0.442 44.549 45.100 -0.181 0.000 0.829 144 G HN 0.443 nan 8.290 nan 0.000 0.480 145 I N -0.470 120.026 120.570 -0.123 0.000 2.769 145 I HA 0.461 4.627 4.170 -0.008 0.000 0.298 145 I C -1.181 174.760 176.117 -0.294 0.000 1.128 145 I CA -0.806 60.412 61.300 -0.137 0.000 1.031 145 I CB 2.557 40.601 38.000 0.072 0.000 1.235 145 I HN 0.413 nan 8.210 nan 0.000 0.423 146 H N 7.039 126.093 119.070 -0.028 0.000 2.504 146 H HA 0.610 5.161 4.556 -0.008 0.000 0.322 146 H C -0.881 174.436 175.328 -0.018 0.000 1.055 146 H CA -0.247 55.792 56.048 -0.015 0.000 1.231 146 H CB 1.399 31.163 29.762 0.004 0.000 1.417 146 H HN 0.400 nan 8.280 nan 0.000 0.472 147 M N 1.820 121.487 119.600 0.112 0.000 2.530 147 M HA 0.438 4.914 4.480 -0.008 0.000 0.307 147 M C -0.384 175.944 176.300 0.047 0.000 1.161 147 M CA -0.627 54.714 55.300 0.068 0.000 0.903 147 M CB 2.385 35.022 32.600 0.062 0.000 1.711 147 M HN 0.637 nan 8.290 nan 0.000 0.451 148 S N 0.932 116.648 115.700 0.027 0.000 2.643 148 S HA 0.702 5.168 4.470 -0.008 0.000 0.270 148 S C -1.270 173.325 174.600 -0.008 0.000 1.166 148 S CA -1.157 57.048 58.200 0.007 0.000 0.815 148 S CB 1.083 64.281 63.200 -0.004 0.000 1.139 148 S HN 0.426 nan 8.310 nan 0.000 0.472 149 L N 0.000 121.214 121.223 -0.015 0.000 2.949 149 L HA 0.000 4.335 4.340 -0.008 0.000 0.249 149 L CA 0.000 54.823 54.840 -0.028 0.000 0.813 149 L CB 0.000 42.048 42.059 -0.019 0.000 0.961 149 L HN 0.000 nan 8.230 nan 0.000 0.502