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_F 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 0.000 174.539 174.600 -0.102 0.000 1.055 2 S CA 0.000 58.145 58.200 -0.092 0.000 1.107 2 S CB 0.000 63.139 63.200 -0.102 0.000 0.593 3 Q N 0.310 120.056 119.800 -0.091 0.000 2.990 3 Q HA 0.915 5.255 4.340 0.000 0.000 0.255 3 Q C -0.682 175.257 176.000 -0.100 0.000 1.040 3 Q CA -1.034 54.712 55.803 -0.095 0.000 0.897 3 Q CB 1.391 30.089 28.738 -0.065 0.000 1.429 3 Q HN 0.836 nan 8.270 nan 0.000 0.497 4 T N -0.770 113.735 114.554 -0.082 0.000 2.830 4 T HA 0.375 4.725 4.350 0.000 0.000 0.322 4 T C -1.349 173.345 174.700 -0.009 0.000 1.501 4 T CA -0.742 61.321 62.100 -0.063 0.000 1.036 4 T CB 1.121 69.918 68.868 -0.119 0.000 1.379 4 T HN 0.521 nan 8.240 nan 0.000 0.493 5 I N 3.068 123.641 120.570 0.005 0.000 2.588 5 I HA 0.223 4.393 4.170 0.000 0.000 0.283 5 I C 0.339 176.485 176.117 0.050 0.000 1.119 5 I CA 0.287 61.595 61.300 0.013 0.000 1.419 5 I CB 1.217 39.221 38.000 0.007 0.000 1.394 5 I HN 0.581 nan 8.210 nan 0.000 0.562 6 T N 6.225 120.795 114.554 0.026 0.000 2.864 6 T HA 0.251 4.601 4.350 0.000 0.000 0.310 6 T C -0.373 174.271 174.700 -0.094 0.000 1.040 6 T CA -0.300 61.801 62.100 0.003 0.000 0.977 6 T CB 1.459 70.335 68.868 0.013 0.000 0.976 6 T HN 0.267 nan 8.240 nan 0.000 0.459 7 V N 4.720 124.567 119.914 -0.111 0.000 2.383 7 V HA 0.680 4.800 4.120 0.000 0.000 0.275 7 V C 0.991 176.853 176.094 -0.387 0.000 1.036 7 V CA 1.281 63.487 62.300 -0.156 0.000 0.889 7 V CB 0.347 32.162 31.823 -0.013 0.000 0.985 7 V HN 1.180 nan 8.190 nan 0.000 0.459 8 G N 5.412 113.888 108.800 -0.540 0.000 2.566 8 G HA2 -0.158 3.802 3.960 0.000 0.000 0.280 8 G HA3 -0.158 3.802 3.960 0.000 0.000 0.280 8 G C 0.221 174.660 174.900 -0.767 0.000 1.225 8 G CA 0.264 44.814 45.100 -0.916 0.000 0.966 8 G HN 2.011 nan 8.290 nan 0.000 0.560 9 S N -1.568 113.538 115.700 -0.989 0.000 2.308 9 S HA 0.284 4.754 4.470 0.000 0.000 0.238 9 S C -1.063 173.173 174.600 -0.608 0.000 0.648 9 S CA 0.216 58.055 58.200 -0.600 0.000 0.814 9 S CB -0.828 62.123 63.200 -0.415 0.000 1.310 9 S HN 0.953 nan 8.310 nan 0.000 0.428 10 W N 3.144 124.197 121.300 -0.411 0.000 2.390 10 W HA 0.597 5.257 4.660 0.000 0.000 0.312 10 W C 0.849 177.181 176.519 -0.313 0.000 1.123 10 W CA 0.497 57.578 57.345 -0.440 0.000 1.202 10 W CB 1.281 30.208 29.460 -0.889 0.000 1.251 10 W HN 1.134 nan 8.180 nan 0.000 0.511 11 G N 1.012 109.817 108.800 0.007 0.000 2.331 11 G HA2 0.210 4.170 3.960 0.000 0.000 0.402 11 G HA3 0.210 4.170 3.960 0.000 0.000 0.402 11 G C -0.554 174.344 174.900 -0.002 0.000 1.275 11 G CA -0.625 44.487 45.100 0.019 0.000 1.003 11 G HN 0.686 nan 8.290 nan 0.000 0.500 12 G N -0.723 108.086 108.800 0.015 0.000 2.537 12 G HA2 0.615 4.575 3.960 0.000 0.000 0.273 12 G HA3 0.615 4.575 3.960 0.000 0.000 0.273 12 G C -1.161 173.730 174.900 -0.015 0.000 1.189 12 G CA -0.355 44.752 45.100 0.011 0.000 0.881 12 G HN 0.604 nan 8.290 nan 0.000 0.535 13 P HA 0.188 nan 4.420 nan 0.000 0.261 13 P C 0.837 178.134 177.300 -0.006 0.000 1.352 13 P CA -0.052 63.033 63.100 -0.025 0.000 0.891 13 P CB 0.592 32.277 31.700 -0.024 0.000 1.383 14 G N -0.463 108.344 108.800 0.012 0.000 2.547 14 G HA2 0.562 4.522 3.960 0.000 0.000 0.291 14 G HA3 0.562 4.522 3.960 0.000 0.000 0.291 14 G C 0.099 175.019 174.900 0.033 0.000 1.211 14 G CA -0.032 45.083 45.100 0.025 0.000 0.950 14 G HN 0.406 nan 8.290 nan 0.000 0.504 15 G N -0.799 108.028 108.800 0.045 0.000 2.712 15 G HA2 -0.167 3.793 3.960 0.000 0.000 0.683 15 G HA3 -0.167 3.793 3.960 0.000 0.000 0.683 15 G C -0.497 174.444 174.900 0.068 0.000 1.320 15 G CA -0.364 44.775 45.100 0.065 0.000 0.847 15 G HN 0.874 nan 8.290 nan 0.000 0.553 16 N N 0.625 119.385 118.700 0.101 0.000 2.422 16 N HA 0.517 5.257 4.740 0.000 0.000 0.264 16 N C 0.843 176.437 175.510 0.141 0.000 1.063 16 N CA 0.440 53.557 53.050 0.112 0.000 0.959 16 N CB 1.252 39.814 38.487 0.126 0.000 1.087 16 N HN 0.965 nan 8.380 nan 0.000 0.483 17 G N 1.219 110.072 108.800 0.088 0.000 2.594 17 G HA2 0.266 4.226 3.960 0.000 0.000 0.243 17 G HA3 0.266 4.226 3.960 0.000 0.000 0.243 17 G C -0.969 174.036 174.900 0.174 0.000 1.229 17 G CA -0.227 44.903 45.100 0.050 0.000 0.843 17 G HN 0.687 nan 8.290 nan 0.000 0.578 18 W N 0.881 122.194 121.300 0.021 0.000 3.167 18 W HA 0.653 5.313 4.660 0.000 0.000 0.324 18 W C -2.145 174.415 176.519 0.068 0.000 1.230 18 W CA -1.685 55.700 57.345 0.066 0.000 1.184 18 W CB 1.611 31.086 29.460 0.026 0.000 1.414 18 W HN 0.415 nan 8.180 nan 0.000 0.551 19 D N 2.384 123.019 120.400 0.391 0.000 2.542 19 D HA 0.187 4.827 4.640 0.000 0.000 0.252 19 D C 0.311 176.995 176.300 0.640 0.000 1.222 19 D CA -0.232 53.966 54.000 0.331 0.000 0.895 19 D CB 1.711 42.653 40.800 0.237 0.000 1.207 19 D HN 0.732 nan 8.370 nan 0.000 0.558 20 E N 1.594 122.291 120.200 0.828 0.000 2.274 20 E HA 0.165 4.515 4.350 0.000 0.000 0.194 20 E C 0.874 177.829 176.600 0.591 0.000 0.996 20 E CA 0.531 57.412 56.400 0.801 0.000 0.840 20 E CB 0.201 30.496 29.700 0.992 0.000 0.772 20 E HN 0.748 nan 8.360 nan 0.000 0.491 21 G N 0.423 109.478 108.800 0.425 0.000 2.555 21 G HA2 -0.167 3.793 3.960 0.000 0.000 0.686 21 G HA3 -0.167 3.793 3.960 0.000 0.000 0.686 21 G C -0.411 174.379 174.900 -0.184 0.000 1.275 21 G CA -0.406 44.709 45.100 0.025 0.000 0.871 21 G HN 0.219 nan 8.290 nan 0.000 0.603 22 S N -0.537 114.837 115.700 -0.542 0.000 2.608 22 S HA 0.940 5.410 4.470 0.000 0.000 0.291 22 S C -0.545 173.708 174.600 -0.579 0.000 1.146 22 S CA -0.401 57.537 58.200 -0.436 0.000 1.043 22 S CB 2.104 65.040 63.200 -0.440 0.000 1.037 22 S HN 1.138 nan 8.310 nan 0.000 0.520 23 Y N -1.088 119.035 120.300 -0.295 0.000 2.900 23 Y HA 0.386 4.936 4.550 0.000 0.000 0.318 23 Y C 1.633 177.451 175.900 -0.137 0.000 1.457 23 Y CA -1.105 56.832 58.100 -0.271 0.000 1.082 23 Y CB 0.569 38.788 38.460 -0.402 0.000 1.419 23 Y HN 0.595 nan 8.280 nan 0.000 0.459 24 T N -0.030 114.592 114.554 0.113 0.000 3.023 24 T HA 0.384 4.734 4.350 0.000 0.000 0.266 24 T C 0.299 175.085 174.700 0.143 0.000 1.093 24 T CA 1.243 63.402 62.100 0.098 0.000 1.129 24 T CB -0.232 68.707 68.868 0.120 0.000 0.899 24 T HN 0.908 nan 8.240 nan 0.000 0.491 25 G N -0.031 108.842 108.800 0.122 0.000 2.313 25 G HA2 0.452 4.412 3.960 0.000 0.000 0.296 25 G HA3 0.452 4.412 3.960 0.000 0.000 0.296 25 G C -2.124 172.800 174.900 0.039 0.000 1.356 25 G CA -1.064 44.118 45.100 0.136 0.000 0.833 25 G HN 0.185 nan 8.290 nan 0.000 0.552 26 I N 0.668 121.258 120.570 0.033 0.000 2.406 26 I HA 0.427 4.598 4.170 0.000 0.000 0.290 26 I C 1.178 177.194 176.117 -0.168 0.000 0.999 26 I CA -0.767 60.514 61.300 -0.031 0.000 1.124 26 I CB 2.216 40.253 38.000 0.062 0.000 1.289 26 I HN 0.621 nan 8.210 nan 0.000 0.441 27 R N 3.496 123.827 120.500 -0.283 0.000 2.072 27 R HA 0.121 4.461 4.340 0.000 0.000 0.214 27 R C 0.168 176.365 176.300 -0.172 0.000 1.168 27 R CA 0.463 56.431 56.100 -0.220 0.000 1.020 27 R CB 0.214 30.360 30.300 -0.256 0.000 0.914 27 R HN 0.672 nan 8.270 nan 0.000 0.449 28 Q N 0.166 119.824 119.800 -0.237 0.000 2.456 28 Q HA 0.490 4.830 4.340 0.000 0.000 0.283 28 Q C -1.380 174.405 176.000 -0.359 0.000 1.084 28 Q CA -0.709 54.940 55.803 -0.256 0.000 0.801 28 Q CB 2.022 30.643 28.738 -0.195 0.000 1.434 28 Q HN 0.065 nan 8.270 nan 0.000 0.419 29 I N 2.058 122.392 120.570 -0.393 0.000 2.495 29 I HA 0.263 4.433 4.170 0.000 0.000 0.277 29 I C -0.686 175.166 176.117 -0.441 0.000 1.045 29 I CA -0.433 60.553 61.300 -0.523 0.000 1.135 29 I CB 1.684 39.312 38.000 -0.620 0.000 1.241 29 I HN 0.712 nan 8.210 nan 0.000 0.469 30 E N 7.446 127.401 120.200 -0.408 0.000 2.313 30 E HA 0.554 4.904 4.350 0.000 0.000 0.276 30 E C -1.375 175.042 176.600 -0.306 0.000 1.031 30 E CA -0.607 55.622 56.400 -0.286 0.000 0.857 30 E CB 1.181 30.753 29.700 -0.214 0.000 1.040 30 E HN 0.507 nan 8.360 nan 0.000 0.408 31 L N 1.313 122.430 121.223 -0.177 0.000 2.465 31 L HA 0.588 4.928 4.340 0.000 0.000 0.257 31 L C -1.041 175.863 176.870 0.056 0.000 0.988 31 L CA -0.782 54.037 54.840 -0.035 0.000 0.827 31 L CB 1.905 43.994 42.059 0.050 0.000 1.397 31 L HN 0.406 nan 8.230 nan 0.000 0.410 32 S N 1.215 117.011 115.700 0.160 0.000 2.478 32 S HA 0.864 5.334 4.470 0.000 0.000 0.312 32 S C -0.901 173.904 174.600 0.341 0.000 1.094 32 S CA -0.446 57.879 58.200 0.209 0.000 1.081 32 S CB 0.948 64.242 63.200 0.156 0.000 1.007 32 S HN 1.157 nan 8.310 nan 0.000 0.475 33 Y N 1.084 121.453 120.300 0.115 0.000 2.605 33 Y HA 0.883 5.433 4.550 0.000 0.000 0.343 33 Y C 0.077 175.841 175.900 -0.227 0.000 1.036 33 Y CA -1.321 56.807 58.100 0.047 0.000 1.065 33 Y CB 1.351 39.849 38.460 0.064 0.000 1.288 33 Y HN 0.656 nan 8.280 nan 0.000 0.481 34 K N 0.246 120.136 120.400 -0.851 0.000 2.834 34 K HA 0.310 4.630 4.320 0.000 0.000 0.226 34 K C 0.567 176.900 176.600 -0.444 0.000 1.764 34 K CA 0.653 56.395 56.287 -0.908 0.000 1.093 34 K CB 0.342 32.038 32.500 -1.341 0.000 2.090 34 K HN 0.740 nan 8.250 nan 0.000 0.450 35 E N -0.172 119.737 120.200 -0.485 0.000 2.511 35 E HA 0.451 4.801 4.350 0.000 0.000 0.209 35 E C -1.060 175.236 176.600 -0.507 0.000 0.986 35 E CA 0.073 56.251 56.400 -0.370 0.000 0.974 35 E CB 1.959 31.486 29.700 -0.288 0.000 1.030 35 E HN 0.303 nan 8.360 nan 0.000 0.490 36 A N 0.175 122.776 122.820 -0.365 0.000 2.601 36 A HA 0.519 4.839 4.320 0.000 0.000 0.291 36 A C -1.456 176.184 177.584 0.094 0.000 1.075 36 A CA -0.826 51.114 52.037 -0.160 0.000 0.671 36 A CB 0.824 19.684 19.000 -0.233 0.000 1.277 36 A HN -0.008 nan 8.150 nan 0.000 0.417 37 I N 1.349 122.031 120.570 0.187 0.000 2.575 37 I HA 0.448 4.618 4.170 0.000 0.000 0.285 37 I C 1.191 177.513 176.117 0.342 0.000 1.085 37 I CA 0.765 62.238 61.300 0.289 0.000 1.403 37 I CB 0.465 38.614 38.000 0.250 0.000 1.409 37 I HN 0.873 nan 8.210 nan 0.000 0.557 38 G N 4.258 113.288 108.800 0.384 0.000 2.487 38 G HA2 0.123 4.083 3.960 0.000 0.000 0.212 38 G HA3 0.123 4.083 3.960 0.000 0.000 0.212 38 G C -0.015 175.005 174.900 0.201 0.000 1.988 38 G CA -0.035 45.224 45.100 0.265 0.000 0.724 38 G HN 0.555 nan 8.290 nan 0.000 0.755 39 S N 0.041 115.837 115.700 0.160 0.000 2.572 39 S HA 0.488 4.958 4.470 0.000 0.000 0.279 39 S C -1.139 173.585 174.600 0.207 0.000 1.341 39 S CA 0.177 58.450 58.200 0.121 0.000 1.043 39 S CB 0.899 64.127 63.200 0.046 0.000 0.887 39 S HN 0.332 nan 8.310 nan 0.000 0.516 40 F N 1.690 121.621 119.950 -0.031 0.000 2.630 40 F HA 0.492 5.019 4.527 0.000 0.000 0.325 40 F C -0.855 174.877 175.800 -0.113 0.000 1.184 40 F CA -0.140 57.825 58.000 -0.058 0.000 1.011 40 F CB 1.295 40.290 39.000 -0.008 0.000 1.268 40 F HN 0.661 nan 8.300 nan 0.000 0.480 41 S N 4.569 119.992 115.700 -0.461 0.000 2.548 41 S HA 0.682 5.152 4.470 0.000 0.000 0.278 41 S C -1.719 172.569 174.600 -0.519 0.000 1.150 41 S CA -0.797 57.200 58.200 -0.339 0.000 0.907 41 S CB 1.076 64.113 63.200 -0.272 0.000 1.108 41 S HN 1.159 nan 8.310 nan 0.000 0.459 42 V N 2.068 121.690 119.914 -0.487 0.000 2.715 42 V HA 0.795 4.915 4.120 0.000 0.000 0.310 42 V C -1.120 174.612 176.094 -0.604 0.000 1.054 42 V CA -1.052 60.866 62.300 -0.636 0.000 0.928 42 V CB 1.456 32.798 31.823 -0.802 0.000 1.007 42 V HN 0.932 nan 8.190 nan 0.000 0.437 43 I N 6.505 126.784 120.570 -0.485 0.000 2.291 43 I HA 0.422 4.592 4.170 0.000 0.000 0.292 43 I C -0.558 175.355 176.117 -0.340 0.000 1.064 43 I CA 0.270 61.368 61.300 -0.335 0.000 1.269 43 I CB 0.438 38.298 38.000 -0.233 0.000 1.418 43 I HN 0.624 nan 8.210 nan 0.000 0.485 44 Y N 3.858 124.052 120.300 -0.177 0.000 2.374 44 Y HA 0.323 4.873 4.550 0.000 0.000 0.322 44 Y C 0.443 176.223 175.900 -0.200 0.000 1.275 44 Y CA -0.660 57.310 58.100 -0.217 0.000 1.307 44 Y CB 0.638 38.852 38.460 -0.410 0.000 1.282 44 Y HN 0.468 nan 8.280 nan 0.000 0.509 45 D N 1.096 121.437 120.400 -0.097 0.000 2.198 45 D HA 0.324 4.964 4.640 0.000 0.000 0.245 45 D C -1.559 174.746 176.300 0.008 0.000 1.079 45 D CA -0.385 53.495 54.000 -0.201 0.000 0.854 45 D CB 0.889 41.289 40.800 -0.666 0.000 1.148 45 D HN 0.327 nan 8.370 nan 0.000 0.456 46 L N 4.203 125.465 121.223 0.065 0.000 2.408 46 L HA 0.431 4.771 4.340 0.000 0.000 0.257 46 L C -0.566 176.343 176.870 0.066 0.000 1.053 46 L CA -0.244 54.630 54.840 0.057 0.000 0.922 46 L CB -0.628 41.426 42.059 -0.008 0.000 1.261 46 L HN 0.675 nan 8.230 nan 0.000 0.458 47 N N 3.629 122.381 118.700 0.086 0.000 2.727 47 N HA -0.190 4.550 4.740 0.000 0.000 0.251 47 N C 0.933 176.515 175.510 0.120 0.000 1.040 47 N CA 0.766 53.871 53.050 0.093 0.000 0.712 47 N CB -0.927 37.587 38.487 0.045 0.000 0.912 47 N HN 1.059 nan 8.380 nan 0.000 0.545 48 G N -1.448 107.466 108.800 0.191 0.000 2.259 48 G HA2 -0.226 3.734 3.960 0.000 0.000 0.217 48 G HA3 -0.226 3.734 3.960 0.000 0.000 0.217 48 G C -0.471 174.532 174.900 0.171 0.000 1.001 48 G CA 0.236 45.451 45.100 0.192 0.000 0.627 48 G HN 0.462 nan 8.290 nan 0.000 0.501 49 D N 1.722 122.201 120.400 0.132 0.000 2.457 49 D HA 0.479 5.119 4.640 0.000 0.000 0.240 49 D C -2.457 173.901 176.300 0.097 0.000 1.041 49 D CA -1.078 52.989 54.000 0.111 0.000 0.861 49 D CB 2.858 43.718 40.800 0.102 0.000 1.394 49 D HN 0.119 nan 8.370 nan 0.000 0.473 50 P HA 0.134 nan 4.420 nan 0.000 0.269 50 P C -0.857 176.517 177.300 0.124 0.000 1.215 50 P CA -0.186 62.936 63.100 0.038 0.000 0.780 50 P CB 0.607 32.307 31.700 0.000 0.000 0.898 51 F N 1.322 121.233 119.950 -0.066 0.000 2.617 51 F HA 0.263 4.791 4.527 0.000 0.000 0.325 51 F C -0.376 175.379 175.800 -0.075 0.000 1.179 51 F CA -0.516 57.454 58.000 -0.050 0.000 0.965 51 F CB 1.477 40.452 39.000 -0.042 0.000 1.232 51 F HN 0.108 nan 8.300 nan 0.000 0.461 52 S N 4.597 119.933 115.700 -0.606 0.000 2.519 52 S HA 0.327 4.797 4.470 0.000 0.000 0.320 52 S C 0.734 175.049 174.600 -0.475 0.000 1.179 52 S CA 0.048 57.961 58.200 -0.479 0.000 1.173 52 S CB -0.200 62.760 63.200 -0.400 0.000 1.224 52 S HN 0.945 nan 8.310 nan 0.000 0.542 53 G N 4.449 113.143 108.800 -0.177 0.000 2.667 53 G HA2 0.320 4.280 3.960 0.000 0.000 0.250 53 G HA3 0.320 4.280 3.960 0.000 0.000 0.250 53 G C -2.697 172.149 174.900 -0.091 0.000 1.212 53 G CA -1.255 43.875 45.100 0.050 0.000 0.874 53 G HN 0.336 nan 8.290 nan 0.000 0.561 54 P HA 0.110 nan 4.420 nan 0.000 0.266 54 P C -0.361 176.638 177.300 -0.501 0.000 1.195 54 P CA 0.061 63.020 63.100 -0.235 0.000 0.768 54 P CB 0.490 32.088 31.700 -0.170 0.000 0.838 55 K N 3.089 123.196 120.400 -0.488 0.000 2.276 55 K HA 0.199 4.519 4.320 0.000 0.000 0.285 55 K C -0.029 176.206 176.600 -0.608 0.000 1.062 55 K CA -0.043 55.980 56.287 -0.440 0.000 0.918 55 K CB 0.374 32.717 32.500 -0.262 0.000 1.055 55 K HN 0.571 nan 8.250 nan 0.000 0.477 56 H N 2.554 121.458 119.070 -0.276 0.000 2.690 56 H HA 0.148 4.704 4.556 0.000 0.000 0.280 56 H C 0.002 175.242 175.328 -0.145 0.000 1.138 56 H CA -0.370 55.499 56.048 -0.298 0.000 1.241 56 H CB 0.382 29.746 29.762 -0.663 0.000 1.394 56 H HN 0.460 nan 8.280 nan 0.000 0.489 57 T N 0.857 115.387 114.554 -0.040 0.000 2.899 57 T HA 0.396 4.746 4.350 0.000 0.000 0.284 57 T C 0.787 175.495 174.700 0.014 0.000 1.004 57 T CA -0.968 61.123 62.100 -0.015 0.000 1.043 57 T CB 1.605 70.447 68.868 -0.043 0.000 1.013 57 T HN 0.509 nan 8.240 nan 0.000 0.518 58 S N -1.052 114.650 115.700 0.003 0.000 2.536 58 S HA 0.689 5.159 4.470 0.000 0.000 0.298 58 S C 0.796 175.359 174.600 -0.062 0.000 1.083 58 S CA -0.620 57.568 58.200 -0.021 0.000 0.995 58 S CB 1.509 64.688 63.200 -0.035 0.000 1.058 58 S HN 0.956 nan 8.310 nan 0.000 0.488 59 K N 1.300 121.654 120.400 -0.076 0.000 2.418 59 K HA 0.320 4.640 4.320 0.000 0.000 0.195 59 K C 0.817 177.344 176.600 -0.121 0.000 1.035 59 K CA 0.409 56.650 56.287 -0.076 0.000 1.003 59 K CB -0.761 31.706 32.500 -0.055 0.000 0.793 59 K HN 0.637 nan 8.250 nan 0.000 0.494 60 L N 1.278 122.363 121.223 -0.230 0.000 2.506 60 L HA 0.129 4.469 4.340 0.000 0.000 0.281 60 L C -1.822 174.907 176.870 -0.234 0.000 1.228 60 L CA -1.770 52.846 54.840 -0.374 0.000 0.850 60 L CB 0.329 41.804 42.059 -0.972 0.000 1.110 60 L HN 0.162 nan 8.230 nan 0.000 0.496 61 P HA 0.108 nan 4.420 nan 0.000 0.220 61 P C -0.860 176.601 177.300 0.269 0.000 1.806 61 P CA -0.130 63.009 63.100 0.066 0.000 0.976 61 P CB -0.065 31.674 31.700 0.064 0.000 1.952 62 Y N 0.833 121.110 120.300 -0.038 0.000 2.453 62 Y HA 0.444 4.994 4.550 0.000 0.000 0.326 62 Y C 1.367 177.178 175.900 -0.148 0.000 1.186 62 Y CA -1.755 56.288 58.100 -0.096 0.000 1.200 62 Y CB 0.611 39.041 38.460 -0.050 0.000 1.247 62 Y HN 0.042 nan 8.280 nan 0.000 0.482 63 K N 1.417 121.686 120.400 -0.219 0.000 2.326 63 K HA 0.243 4.563 4.320 0.000 0.000 0.275 63 K C -0.419 176.172 176.600 -0.014 0.000 1.018 63 K CA -0.317 55.855 56.287 -0.192 0.000 0.962 63 K CB -0.464 31.819 32.500 -0.361 0.000 0.953 63 K HN 0.859 nan 8.250 nan 0.000 0.475 64 N N -0.535 118.200 118.700 0.058 0.000 2.487 64 N HA 0.602 5.342 4.740 0.000 0.000 0.292 64 N C -0.890 174.676 175.510 0.093 0.000 1.108 64 N CA -0.486 52.609 53.050 0.074 0.000 0.956 64 N CB 1.750 40.255 38.487 0.030 0.000 1.176 64 N HN 0.606 nan 8.380 nan 0.000 0.484 65 V N -2.511 117.417 119.914 0.023 0.000 2.777 65 V HA 0.818 4.938 4.120 0.000 0.000 0.306 65 V C -0.671 175.380 176.094 -0.072 0.000 1.112 65 V CA -1.124 61.163 62.300 -0.022 0.000 0.917 65 V CB 0.782 32.498 31.823 -0.178 0.000 1.018 65 V HN 0.609 nan 8.190 nan 0.000 0.426 66 K N 3.911 124.298 120.400 -0.021 0.000 2.185 66 K HA 0.876 5.196 4.320 0.000 0.000 0.269 66 K C -0.731 175.875 176.600 0.010 0.000 0.987 66 K CA -0.530 55.727 56.287 -0.049 0.000 0.865 66 K CB 1.552 34.029 32.500 -0.039 0.000 1.090 66 K HN 0.915 nan 8.250 nan 0.000 0.450 67 I N 2.568 123.087 120.570 -0.085 0.000 2.337 67 I HA 0.189 4.359 4.170 0.000 0.000 0.285 67 I C -0.169 175.837 176.117 -0.185 0.000 1.041 67 I CA -0.800 60.410 61.300 -0.149 0.000 1.199 67 I CB 1.585 39.298 38.000 -0.477 0.000 1.370 67 I HN 0.663 nan 8.210 nan 0.000 0.470 68 E N 5.973 126.164 120.200 -0.015 0.000 2.044 68 E HA 0.384 4.734 4.350 0.000 0.000 0.282 68 E C -0.996 175.606 176.600 0.003 0.000 1.031 68 E CA -0.494 55.898 56.400 -0.013 0.000 0.824 68 E CB 0.665 30.391 29.700 0.044 0.000 1.076 68 E HN 0.336 nan 8.360 nan 0.000 0.395 69 L N 3.750 124.942 121.223 -0.052 0.000 2.375 69 L HA 0.315 4.655 4.340 0.000 0.000 0.271 69 L C 0.192 177.118 176.870 0.094 0.000 1.107 69 L CA -0.160 54.679 54.840 0.000 0.000 0.806 69 L CB 0.976 43.010 42.059 -0.042 0.000 1.146 69 L HN 0.382 nan 8.230 nan 0.000 0.447 70 K N 3.692 124.161 120.400 0.115 0.000 2.502 70 K HA 0.158 4.478 4.320 0.000 0.000 0.244 70 K C -0.586 176.120 176.600 0.177 0.000 1.249 70 K CA -0.068 56.294 56.287 0.126 0.000 1.193 70 K CB -0.488 32.062 32.500 0.083 0.000 1.674 70 K HN 0.295 nan 8.250 nan 0.000 0.302 71 F N 3.258 123.239 119.950 0.051 0.000 2.518 71 F HA 0.129 4.656 4.527 0.000 0.000 0.359 71 F C -1.209 174.634 175.800 0.072 0.000 1.118 71 F CA -1.675 56.373 58.000 0.079 0.000 1.287 71 F CB 0.822 39.861 39.000 0.066 0.000 1.132 71 F HN 0.332 nan 8.300 nan 0.000 0.587 72 P HA 0.012 nan 4.420 nan 0.000 0.252 72 P C 0.553 177.838 177.300 -0.026 0.000 1.211 72 P CA 0.527 63.338 63.100 -0.480 0.000 0.824 72 P CB 0.253 31.552 31.700 -0.668 0.000 1.077 73 D N 0.793 121.186 120.400 -0.012 0.000 2.149 73 D HA -0.125 4.515 4.640 0.000 0.000 0.198 73 D C 0.762 177.104 176.300 0.071 0.000 0.990 73 D CA 1.221 55.246 54.000 0.042 0.000 0.839 73 D CB 0.293 41.100 40.800 0.013 0.000 0.948 73 D HN 0.401 nan 8.370 nan 0.000 0.460 74 E N -0.303 119.943 120.200 0.077 0.000 2.166 74 E HA 0.380 4.730 4.350 0.000 0.000 0.275 74 E C -1.127 175.549 176.600 0.128 0.000 0.941 74 E CA -0.512 55.889 56.400 0.002 0.000 0.784 74 E CB 1.026 30.735 29.700 0.016 0.000 1.115 74 E HN -0.100 nan 8.360 nan 0.000 0.399 75 F N 1.565 121.571 119.950 0.093 0.000 2.643 75 F HA 0.460 4.987 4.527 0.000 0.000 0.314 75 F C -1.395 174.455 175.800 0.084 0.000 1.096 75 F CA -1.536 56.524 58.000 0.100 0.000 0.953 75 F CB 0.351 39.419 39.000 0.114 0.000 1.345 75 F HN 0.171 nan 8.300 nan 0.000 0.468 76 L N 1.843 123.234 121.223 0.280 0.000 2.453 76 L HA 0.186 4.526 4.340 0.000 0.000 0.272 76 L C 1.008 178.040 176.870 0.270 0.000 1.182 76 L CA 0.717 55.683 54.840 0.210 0.000 0.858 76 L CB 0.457 42.644 42.059 0.213 0.000 1.120 76 L HN 1.033 nan 8.230 nan 0.000 0.474 77 E N 0.661 120.974 120.200 0.188 0.000 2.539 77 E HA 0.146 4.496 4.350 0.000 0.000 0.215 77 E C -0.401 176.299 176.600 0.166 0.000 0.965 77 E CA 0.063 56.571 56.400 0.181 0.000 1.019 77 E CB 0.728 30.477 29.700 0.082 0.000 1.059 77 E HN 0.538 nan 8.360 nan 0.000 0.496 78 S N -0.199 115.614 115.700 0.187 0.000 2.548 78 S HA 0.426 4.896 4.470 0.000 0.000 0.278 78 S C -1.682 173.046 174.600 0.214 0.000 1.150 78 S CA -0.657 57.635 58.200 0.153 0.000 0.907 78 S CB 1.742 64.999 63.200 0.095 0.000 1.108 78 S HN -0.004 nan 8.310 nan 0.000 0.459 79 V N 3.599 123.602 119.914 0.149 0.000 2.531 79 V HA 0.867 4.987 4.120 0.000 0.000 0.301 79 V C -0.307 175.694 176.094 -0.156 0.000 1.034 79 V CA -0.613 61.770 62.300 0.138 0.000 0.865 79 V CB 1.318 33.357 31.823 0.360 0.000 0.995 79 V HN 0.953 nan 8.190 nan 0.000 0.424 80 S N 2.109 117.553 115.700 -0.426 0.000 2.638 80 S HA 1.045 5.515 4.470 0.000 0.000 0.274 80 S C -0.208 173.692 174.600 -1.167 0.000 1.157 80 S CA -0.283 57.389 58.200 -0.881 0.000 0.826 80 S CB 2.301 65.154 63.200 -0.579 0.000 1.139 80 S HN 1.588 nan 8.310 nan 0.000 0.474 81 G N -0.596 107.233 108.800 -1.618 0.000 2.321 81 G HA2 0.493 4.453 3.960 0.000 0.000 0.296 81 G HA3 0.493 4.453 3.960 0.000 0.000 0.296 81 G C -2.671 171.761 174.900 -0.781 0.000 1.287 81 G CA -0.692 43.824 45.100 -0.974 0.000 0.846 81 G HN 0.583 nan 8.290 nan 0.000 0.508 82 Y N 0.587 120.770 120.300 -0.195 0.000 2.350 82 Y HA 0.618 5.168 4.550 0.000 0.000 0.338 82 Y C 0.458 176.426 175.900 0.114 0.000 0.961 82 Y CA -0.274 57.829 58.100 0.005 0.000 1.100 82 Y CB 2.621 41.087 38.460 0.010 0.000 1.179 82 Y HN 0.660 nan 8.280 nan 0.000 0.454 83 T N 0.320 115.047 114.554 0.288 0.000 2.779 83 T HA 0.903 5.254 4.350 0.000 0.000 0.280 83 T C -0.102 174.715 174.700 0.194 0.000 0.987 83 T CA -0.696 61.550 62.100 0.244 0.000 0.966 83 T CB 1.426 70.439 68.868 0.241 0.000 0.933 83 T HN 0.904 nan 8.240 nan 0.000 0.442 84 G N 2.742 111.635 108.800 0.155 0.000 2.677 84 G HA2 0.724 4.684 3.960 0.000 0.000 0.291 84 G HA3 0.724 4.684 3.960 0.000 0.000 0.291 84 G C -3.340 171.641 174.900 0.134 0.000 1.435 84 G CA -1.567 43.615 45.100 0.137 0.000 0.826 84 G HN 0.618 nan 8.290 nan 0.000 0.491 85 P HA 0.310 nan 4.420 nan 0.000 0.271 85 P C -1.297 176.155 177.300 0.254 0.000 1.218 85 P CA -0.226 62.973 63.100 0.164 0.000 0.780 85 P CB 1.209 32.985 31.700 0.125 0.000 0.901 86 F N 2.195 122.188 119.950 0.072 0.000 2.444 86 F HA 0.313 4.840 4.527 0.000 0.000 0.342 86 F C 1.262 177.099 175.800 0.061 0.000 1.121 86 F CA -0.662 57.382 58.000 0.074 0.000 0.997 86 F CB 1.342 40.400 39.000 0.096 0.000 1.130 86 F HN 0.213 nan 8.300 nan 0.000 0.454 87 S N 3.570 119.254 115.700 -0.026 0.000 2.356 87 S HA 0.028 4.498 4.470 0.000 0.000 0.219 87 S C 2.074 176.434 174.600 -0.400 0.000 1.036 87 S CA 0.975 59.073 58.200 -0.170 0.000 0.965 87 S CB -0.192 62.965 63.200 -0.071 0.000 0.864 87 S HN 0.754 nan 8.310 nan 0.000 0.471 88 A N 0.847 123.220 122.820 -0.746 0.000 2.186 88 A HA 0.000 4.320 4.320 0.000 0.000 0.219 88 A C 1.357 178.628 177.584 -0.521 0.000 1.159 88 A CA 1.204 52.874 52.037 -0.612 0.000 0.680 88 A CB -0.482 18.185 19.000 -0.555 0.000 0.787 88 A HN 0.578 nan 8.150 nan 0.000 0.467 89 L N -6.033 114.835 121.223 -0.590 0.000 3.313 89 L HA 0.739 5.079 4.340 0.000 0.000 0.320 89 L C 0.548 177.356 176.870 -0.103 0.000 1.304 89 L CA 0.392 55.103 54.840 -0.215 0.000 0.920 89 L CB -0.286 41.736 42.059 -0.063 0.000 1.357 89 L HN 0.645 nan 8.230 nan 0.000 0.602 90 A N -0.612 122.124 122.820 -0.141 0.000 2.624 90 A HA -0.234 4.086 4.320 0.000 0.000 0.302 90 A C 0.645 178.220 177.584 -0.015 0.000 1.504 90 A CA 1.652 53.642 52.037 -0.078 0.000 0.804 90 A CB -2.364 16.599 19.000 -0.062 0.000 1.020 90 A HN 0.831 nan 8.150 nan 0.000 0.444 91 T N -0.414 114.152 114.554 0.020 0.000 2.786 91 T HA 0.590 4.940 4.350 0.000 0.000 0.283 91 T C -0.831 173.909 174.700 0.067 0.000 0.992 91 T CA -1.192 60.939 62.100 0.051 0.000 0.954 91 T CB 1.368 70.283 68.868 0.078 0.000 0.934 91 T HN 0.195 nan 8.240 nan 0.000 0.440 92 P HA 0.039 nan 4.420 nan 0.000 0.225 92 P C 0.547 177.885 177.300 0.063 0.000 1.156 92 P CA 0.458 63.589 63.100 0.052 0.000 0.787 92 P CB -0.205 31.517 31.700 0.036 0.000 0.802 93 T N -2.125 112.469 114.554 0.066 0.000 2.909 93 T HA 0.418 4.768 4.350 0.000 0.000 0.289 93 T C -2.618 172.133 174.700 0.085 0.000 1.005 93 T CA -2.307 59.831 62.100 0.064 0.000 1.084 93 T CB 0.237 69.136 68.868 0.051 0.000 0.975 93 T HN -0.134 nan 8.240 nan 0.000 0.509 94 P HA 0.260 nan 4.420 nan 0.000 0.267 94 P C -0.775 176.586 177.300 0.102 0.000 1.195 94 P CA -0.269 62.889 63.100 0.097 0.000 0.773 94 P CB 0.445 32.196 31.700 0.085 0.000 0.837 95 V N 1.535 121.521 119.914 0.119 0.000 3.159 95 V HA 0.314 4.434 4.120 0.000 0.000 0.308 95 V C -0.574 175.591 176.094 0.118 0.000 1.190 95 V CA -0.939 61.433 62.300 0.120 0.000 1.037 95 V CB 2.642 34.560 31.823 0.159 0.000 1.060 95 V HN 0.375 nan 8.190 nan 0.000 0.437 96 V N 2.673 122.657 119.914 0.118 0.000 2.372 96 V HA 0.476 4.596 4.120 0.000 0.000 0.261 96 V C 1.075 177.237 176.094 0.113 0.000 1.055 96 V CA -0.111 62.279 62.300 0.149 0.000 0.930 96 V CB 0.684 32.601 31.823 0.157 0.000 1.031 96 V HN 0.834 nan 8.190 nan 0.000 0.479 97 R N 3.136 123.695 120.500 0.099 0.000 2.075 97 R HA 0.169 4.509 4.340 0.000 0.000 0.226 97 R C 1.064 177.389 176.300 0.042 0.000 1.114 97 R CA 1.143 57.251 56.100 0.013 0.000 0.972 97 R CB -0.163 30.146 30.300 0.015 0.000 0.869 97 R HN 0.747 nan 8.270 nan 0.000 0.437 98 S N -0.394 115.366 115.700 0.100 0.000 2.548 98 S HA 0.653 5.123 4.470 0.000 0.000 0.286 98 S C -1.299 173.314 174.600 0.021 0.000 1.098 98 S CA -0.682 57.563 58.200 0.075 0.000 0.930 98 S CB 1.157 64.430 63.200 0.121 0.000 1.070 98 S HN 0.091 nan 8.310 nan 0.000 0.480 99 L N 2.805 124.017 121.223 -0.019 0.000 2.476 99 L HA 0.525 4.865 4.340 0.000 0.000 0.269 99 L C -0.729 176.006 176.870 -0.225 0.000 0.965 99 L CA -0.362 54.386 54.840 -0.155 0.000 0.845 99 L CB 2.336 44.366 42.059 -0.048 0.000 1.259 99 L HN 0.739 nan 8.230 nan 0.000 0.403 100 T N 3.003 117.331 114.554 -0.377 0.000 2.840 100 T HA 0.646 4.996 4.350 0.000 0.000 0.287 100 T C -1.141 173.388 174.700 -0.285 0.000 0.991 100 T CA -0.195 61.750 62.100 -0.257 0.000 0.964 100 T CB 0.464 69.230 68.868 -0.170 0.000 0.954 100 T HN 0.165 nan 8.240 nan 0.000 0.438 101 F N 3.354 123.392 119.950 0.147 0.000 2.480 101 F HA 0.739 5.266 4.527 0.000 0.000 0.329 101 F C 0.337 176.241 175.800 0.173 0.000 1.091 101 F CA -1.030 57.067 58.000 0.162 0.000 0.972 101 F CB 2.175 41.277 39.000 0.171 0.000 1.150 101 F HN 0.395 nan 8.300 nan 0.000 0.467 102 K N 0.811 121.415 120.400 0.340 0.000 2.371 102 K HA 0.605 4.925 4.320 0.000 0.000 0.251 102 K C -0.519 176.195 176.600 0.191 0.000 0.934 102 K CA -0.565 55.861 56.287 0.232 0.000 0.798 102 K CB 1.683 34.267 32.500 0.139 0.000 1.204 102 K HN 0.726 nan 8.250 nan 0.000 0.427 103 T N -1.012 113.629 114.554 0.146 0.000 2.950 103 T HA 0.235 4.585 4.350 0.000 0.000 0.288 103 T C 0.919 175.579 174.700 -0.066 0.000 1.035 103 T CA -0.486 61.638 62.100 0.040 0.000 1.028 103 T CB 1.095 69.993 68.868 0.049 0.000 1.109 103 T HN 0.704 nan 8.240 nan 0.000 0.514 104 N N 0.566 119.103 118.700 -0.272 0.000 2.364 104 N HA -0.123 4.617 4.740 0.000 0.000 0.183 104 N C 1.443 176.833 175.510 -0.200 0.000 1.022 104 N CA 0.248 53.094 53.050 -0.339 0.000 0.883 104 N CB -0.061 37.924 38.487 -0.835 0.000 0.965 104 N HN 0.309 nan 8.380 nan 0.000 0.438 105 K N -0.396 119.917 120.400 -0.145 0.000 2.155 105 K HA 0.072 4.392 4.320 0.000 0.000 0.203 105 K C 1.536 178.121 176.600 -0.025 0.000 1.052 105 K CA 1.253 57.500 56.287 -0.066 0.000 0.948 105 K CB -0.141 32.341 32.500 -0.030 0.000 0.728 105 K HN 0.553 nan 8.250 nan 0.000 0.448 106 G N 0.458 109.255 108.800 -0.005 0.000 2.624 106 G HA2 -0.186 3.775 3.960 0.000 0.000 0.190 106 G HA3 -0.186 3.775 3.960 0.000 0.000 0.190 106 G C -0.189 174.726 174.900 0.026 0.000 1.008 106 G CA -0.489 44.614 45.100 0.006 0.000 0.731 106 G HN 0.226 nan 8.290 nan 0.000 0.478 107 R N 1.025 121.558 120.500 0.055 0.000 2.679 107 R HA 0.531 4.871 4.340 0.000 0.000 0.268 107 R C -0.305 176.078 176.300 0.139 0.000 1.044 107 R CA 0.970 57.110 56.100 0.066 0.000 1.105 107 R CB 0.457 30.846 30.300 0.147 0.000 0.989 107 R HN 0.155 nan 8.270 nan 0.000 0.447 108 T N 1.990 116.571 114.554 0.044 0.000 2.906 108 T HA 0.521 4.871 4.350 0.000 0.000 0.295 108 T C -1.220 173.498 174.700 0.031 0.000 1.061 108 T CA -0.531 61.645 62.100 0.127 0.000 1.000 108 T CB 0.881 69.755 68.868 0.011 0.000 1.103 108 T HN 0.229 nan 8.240 nan 0.000 0.486 109 F N 1.829 121.817 119.950 0.063 0.000 2.496 109 F HA 0.639 5.166 4.527 0.000 0.000 0.341 109 F C 0.949 176.600 175.800 -0.249 0.000 1.134 109 F CA -0.037 58.015 58.000 0.086 0.000 0.968 109 F CB 1.352 40.555 39.000 0.339 0.000 1.205 109 F HN 0.987 nan 8.300 nan 0.000 0.436 110 G N 4.003 112.444 108.800 -0.598 0.000 2.545 110 G HA2 -0.127 3.833 3.960 0.000 0.000 0.216 110 G HA3 -0.127 3.833 3.960 0.000 0.000 0.216 110 G C -2.775 171.845 174.900 -0.466 0.000 1.314 110 G CA -1.206 43.266 45.100 -1.047 0.000 0.906 110 G HN 0.507 nan 8.290 nan 0.000 0.563 111 P HA 0.218 nan 4.420 nan 0.000 0.264 111 P C -1.112 175.839 177.300 -0.581 0.000 1.173 111 P CA 0.752 63.619 63.100 -0.387 0.000 0.761 111 P CB 0.005 31.591 31.700 -0.191 0.000 0.794 112 Y N 0.937 121.087 120.300 -0.250 0.000 2.393 112 Y HA 0.555 5.105 4.550 0.000 0.000 0.341 112 Y C 1.253 177.051 175.900 -0.171 0.000 0.988 112 Y CA 0.404 58.170 58.100 -0.557 0.000 1.078 112 Y CB 1.734 39.781 38.460 -0.688 0.000 1.203 112 Y HN 0.899 nan 8.280 nan 0.000 0.453 113 G N 2.332 111.294 108.800 0.270 0.000 2.781 113 G HA2 -0.158 3.802 3.960 0.000 0.000 0.683 113 G HA3 -0.158 3.802 3.960 0.000 0.000 0.683 113 G C -1.375 173.542 174.900 0.028 0.000 1.390 113 G CA -1.083 44.125 45.100 0.180 0.000 0.850 113 G HN 0.520 nan 8.290 nan 0.000 0.557 114 D N 0.452 120.818 120.400 -0.056 0.000 2.339 114 D HA 0.356 4.996 4.640 0.000 0.000 0.245 114 D C 0.869 177.072 176.300 -0.162 0.000 1.115 114 D CA 0.057 53.992 54.000 -0.109 0.000 0.917 114 D CB 0.973 41.693 40.800 -0.132 0.000 1.192 114 D HN 0.497 nan 8.370 nan 0.000 0.428 115 E N 0.834 120.852 120.200 -0.303 0.000 2.341 115 E HA 0.077 4.428 4.350 0.000 0.000 0.279 115 E C -0.313 175.749 176.600 -0.896 0.000 1.395 115 E CA -0.239 55.722 56.400 -0.732 0.000 1.648 115 E CB 0.108 29.345 29.700 -0.771 0.000 1.524 115 E HN 0.407 nan 8.360 nan 0.000 0.462 116 E N -0.344 119.609 120.200 -0.412 0.000 2.238 116 E HA 0.719 5.069 4.350 0.000 0.000 0.267 116 E C 0.374 177.003 176.600 0.048 0.000 0.887 116 E CA -1.001 55.274 56.400 -0.208 0.000 0.769 116 E CB 2.201 31.842 29.700 -0.098 0.000 1.187 116 E HN 0.175 nan 8.360 nan 0.000 0.416 117 G N 1.460 110.356 108.800 0.160 0.000 2.295 117 G HA2 -0.085 3.875 3.960 0.000 0.000 0.195 117 G HA3 -0.085 3.875 3.960 0.000 0.000 0.195 117 G C -0.815 174.265 174.900 0.300 0.000 1.269 117 G CA -0.403 44.831 45.100 0.224 0.000 1.170 117 G HN 0.606 nan 8.290 nan 0.000 0.511 118 T N 0.804 115.504 114.554 0.243 0.000 2.837 118 T HA 0.527 4.877 4.350 0.000 0.000 0.285 118 T C -0.660 174.097 174.700 0.095 0.000 0.984 118 T CA 0.046 62.258 62.100 0.186 0.000 1.049 118 T CB 1.194 70.149 68.868 0.145 0.000 0.947 118 T HN 0.631 nan 8.240 nan 0.000 0.472 119 Y N 4.924 125.085 120.300 -0.232 0.000 2.319 119 Y HA 0.471 5.021 4.550 0.000 0.000 0.328 119 Y C -0.568 175.142 175.900 -0.317 0.000 1.133 119 Y CA -1.801 55.932 58.100 -0.612 0.000 1.265 119 Y CB 0.108 38.194 38.460 -0.623 0.000 1.218 119 Y HN 0.555 nan 8.280 nan 0.000 0.508 120 F N 4.205 123.551 119.950 -1.007 0.000 2.508 120 F HA 0.620 5.147 4.527 0.000 0.000 0.325 120 F C -1.310 173.736 175.800 -1.256 0.000 1.090 120 F CA -1.360 56.033 58.000 -1.011 0.000 0.945 120 F CB 1.415 39.721 39.000 -1.157 0.000 1.156 120 F HN 0.406 nan 8.300 nan 0.000 0.463 121 N N 3.527 121.799 118.700 -0.714 0.000 2.558 121 N HA 0.339 5.079 4.740 0.000 0.000 0.285 121 N C -2.241 173.105 175.510 -0.274 0.000 1.112 121 N CA -0.434 52.266 53.050 -0.582 0.000 0.857 121 N CB 1.501 39.718 38.487 -0.450 0.000 1.376 121 N HN 0.850 nan 8.380 nan 0.000 0.526 122 L N 5.952 127.045 121.223 -0.216 0.000 2.335 122 L HA 0.663 5.003 4.340 0.000 0.000 0.268 122 L C -2.474 174.406 176.870 0.017 0.000 1.037 122 L CA -1.747 53.074 54.840 -0.032 0.000 0.895 122 L CB 0.801 42.885 42.059 0.041 0.000 1.266 122 L HN 0.365 nan 8.230 nan 0.000 0.439 123 P HA 0.279 nan 4.420 nan 0.000 0.293 123 P C -0.690 176.656 177.300 0.076 0.000 1.313 123 P CA -0.108 63.020 63.100 0.046 0.000 0.787 123 P CB 1.144 32.862 31.700 0.030 0.000 0.910 124 I N 3.587 124.216 120.570 0.098 0.000 2.306 124 I HA 0.186 4.356 4.170 0.000 0.000 0.288 124 I C 1.482 177.664 176.117 0.108 0.000 1.036 124 I CA -0.332 61.033 61.300 0.109 0.000 1.221 124 I CB 1.188 39.273 38.000 0.142 0.000 1.385 124 I HN 0.321 nan 8.210 nan 0.000 0.472 125 E N 3.531 123.782 120.200 0.085 0.000 2.051 125 E HA -0.059 4.291 4.350 0.000 0.000 0.189 125 E C 0.335 176.986 176.600 0.084 0.000 0.979 125 E CA 0.845 57.293 56.400 0.080 0.000 0.803 125 E CB 0.271 30.006 29.700 0.059 0.000 0.761 125 E HN 0.508 nan 8.360 nan 0.000 0.451 126 N N -0.763 117.976 118.700 0.065 0.000 2.336 126 N HA 0.407 5.147 4.740 0.000 0.000 0.290 126 N C -0.988 174.536 175.510 0.024 0.000 1.058 126 N CA 0.445 53.522 53.050 0.044 0.000 0.865 126 N CB 2.019 40.523 38.487 0.028 0.000 1.581 126 N HN 0.180 nan 8.380 nan 0.000 0.480 127 G N 0.797 109.589 108.800 -0.014 0.000 2.347 127 G HA2 0.193 4.153 3.960 0.000 0.000 0.477 127 G HA3 0.193 4.153 3.960 0.000 0.000 0.477 127 G C -2.203 172.657 174.900 -0.068 0.000 1.349 127 G CA -0.876 44.205 45.100 -0.032 0.000 1.000 127 G HN 0.534 nan 8.290 nan 0.000 0.605 128 L N 0.223 121.409 121.223 -0.062 0.000 2.436 128 L HA 0.523 4.863 4.340 0.000 0.000 0.268 128 L C 0.347 177.218 176.870 0.002 0.000 0.974 128 L CA -0.936 53.863 54.840 -0.067 0.000 0.826 128 L CB 2.187 44.168 42.059 -0.131 0.000 1.291 128 L HN 0.565 nan 8.230 nan 0.000 0.406 129 I N 3.136 123.727 120.570 0.035 0.000 2.587 129 I HA -0.022 4.148 4.170 0.000 0.000 0.284 129 I C 0.728 176.858 176.117 0.023 0.000 1.134 129 I CA 0.380 61.674 61.300 -0.009 0.000 1.410 129 I CB 1.305 39.270 38.000 -0.058 0.000 1.392 129 I HN 0.402 nan 8.210 nan 0.000 0.545 130 V N 5.725 125.660 119.914 0.035 0.000 3.432 130 V HA 0.413 4.533 4.120 0.000 0.000 0.298 130 V C 0.531 176.713 176.094 0.146 0.000 1.464 130 V CA 0.508 62.859 62.300 0.085 0.000 1.046 130 V CB 0.790 32.629 31.823 0.026 0.000 0.887 130 V HN 0.930 nan 8.190 nan 0.000 0.441 131 G N -0.893 108.029 108.800 0.204 0.000 2.547 131 G HA2 0.533 4.493 3.960 0.000 0.000 0.291 131 G HA3 0.533 4.493 3.960 0.000 0.000 0.291 131 G C -2.160 173.001 174.900 0.436 0.000 1.471 131 G CA -0.399 44.951 45.100 0.416 0.000 0.798 131 G HN -0.142 nan 8.290 nan 0.000 0.504 132 F N 0.743 121.103 119.950 0.683 0.000 2.561 132 F HA 0.668 5.195 4.527 0.000 0.000 0.313 132 F C 0.324 176.332 175.800 0.347 0.000 1.126 132 F CA -0.724 57.555 58.000 0.464 0.000 0.918 132 F CB 2.796 42.212 39.000 0.694 0.000 1.199 132 F HN 0.701 nan 8.300 nan 0.000 0.444 133 K N 2.106 122.550 120.400 0.072 0.000 2.378 133 K HA 1.012 5.332 4.320 0.000 0.000 0.244 133 K C -0.579 175.409 176.600 -1.020 0.000 1.039 133 K CA -0.742 55.267 56.287 -0.465 0.000 0.863 133 K CB 2.626 34.896 32.500 -0.384 0.000 1.326 133 K HN 0.796 nan 8.250 nan 0.000 0.460 134 G N 0.126 107.959 108.800 -1.612 0.000 2.367 134 G HA2 0.251 4.211 3.960 0.000 0.000 0.272 134 G HA3 0.251 4.211 3.960 0.000 0.000 0.272 134 G C -1.734 172.524 174.900 -1.070 0.000 1.271 134 G CA -0.982 43.343 45.100 -1.292 0.000 0.893 134 G HN 0.522 nan 8.290 nan 0.000 0.485 135 R N -0.563 119.613 120.500 -0.539 0.000 2.673 135 R HA 0.701 5.041 4.340 0.000 0.000 0.281 135 R C -1.376 175.046 176.300 0.204 0.000 0.991 135 R CA -0.546 55.499 56.100 -0.092 0.000 0.896 135 R CB 2.419 32.673 30.300 -0.075 0.000 1.201 135 R HN 0.581 nan 8.270 nan 0.000 0.457 136 T N 0.652 115.399 114.554 0.323 0.000 2.886 136 T HA 0.536 4.886 4.350 0.000 0.000 0.292 136 T C 0.016 174.825 174.700 0.182 0.000 1.012 136 T CA -0.633 61.641 62.100 0.290 0.000 0.982 136 T CB 2.047 71.113 68.868 0.331 0.000 1.018 136 T HN 0.757 nan 8.240 nan 0.000 0.451 137 G N 0.688 109.571 108.800 0.137 0.000 2.665 137 G HA2 0.227 4.187 3.960 0.000 0.000 0.204 137 G HA3 0.227 4.187 3.960 0.000 0.000 0.204 137 G C 0.291 175.240 174.900 0.082 0.000 1.883 137 G CA -0.079 45.080 45.100 0.099 0.000 0.734 137 G HN 0.585 nan 8.290 nan 0.000 0.811 138 D N -0.366 120.077 120.400 0.072 0.000 2.301 138 D HA 0.228 4.868 4.640 0.000 0.000 0.206 138 D C 0.523 176.856 176.300 0.055 0.000 0.979 138 D CA 0.588 54.614 54.000 0.043 0.000 0.874 138 D CB 0.794 41.613 40.800 0.031 0.000 0.968 138 D HN -0.024 nan 8.370 nan 0.000 0.510 139 L N -0.502 120.784 121.223 0.104 0.000 2.177 139 L HA 0.350 4.690 4.340 0.000 0.000 0.255 139 L C -0.802 176.165 176.870 0.162 0.000 1.065 139 L CA -0.860 54.064 54.840 0.140 0.000 0.982 139 L CB 0.845 43.020 42.059 0.194 0.000 1.559 139 L HN -0.253 nan 8.230 nan 0.000 0.492 140 L N 0.863 122.193 121.223 0.177 0.000 2.312 140 L HA 0.241 4.581 4.340 0.000 0.000 0.287 140 L C 0.290 177.234 176.870 0.124 0.000 1.091 140 L CA 0.549 55.494 54.840 0.175 0.000 0.846 140 L CB 0.047 42.196 42.059 0.151 0.000 1.219 140 L HN 0.508 nan 8.230 nan 0.000 0.439 141 D N 2.419 122.879 120.400 0.101 0.000 2.103 141 D HA 0.128 4.768 4.640 0.000 0.000 0.199 141 D C 0.391 176.699 176.300 0.013 0.000 0.978 141 D CA 1.451 55.489 54.000 0.063 0.000 0.829 141 D CB 0.280 41.109 40.800 0.048 0.000 0.981 141 D HN 0.604 nan 8.370 nan 0.000 0.464 142 A N -0.543 122.244 122.820 -0.056 0.000 2.435 142 A HA 0.680 5.000 4.320 0.000 0.000 0.296 142 A C -1.466 175.989 177.584 -0.215 0.000 1.147 142 A CA -0.403 51.557 52.037 -0.129 0.000 0.775 142 A CB 1.487 20.383 19.000 -0.174 0.000 1.340 142 A HN 0.047 nan 8.150 nan 0.000 0.427 143 I N 0.286 120.735 120.570 -0.202 0.000 2.478 143 I HA 0.661 4.831 4.170 0.000 0.000 0.287 143 I C 0.243 176.289 176.117 -0.117 0.000 1.042 143 I CA -0.111 61.083 61.300 -0.177 0.000 1.067 143 I CB 1.633 39.581 38.000 -0.086 0.000 1.233 143 I HN 0.881 nan 8.210 nan 0.000 0.431 144 G N 6.480 115.194 108.800 -0.142 0.000 2.658 144 G HA2 0.808 4.768 3.960 0.000 0.000 0.292 144 G HA3 0.808 4.768 3.960 0.000 0.000 0.292 144 G C -1.657 173.217 174.900 -0.042 0.000 1.320 144 G CA -0.509 44.479 45.100 -0.187 0.000 0.933 144 G HN 0.491 nan 8.290 nan 0.000 0.476 145 I N -0.144 120.347 120.570 -0.133 0.000 2.769 145 I HA 0.368 4.538 4.170 0.000 0.000 0.298 145 I C -1.007 174.972 176.117 -0.230 0.000 1.128 145 I CA -0.906 60.307 61.300 -0.145 0.000 1.031 145 I CB 2.685 40.714 38.000 0.050 0.000 1.235 145 I HN 0.389 nan 8.210 nan 0.000 0.423 146 H N 6.764 125.783 119.070 -0.084 0.000 2.459 146 H HA 0.624 5.180 4.556 0.000 0.000 0.332 146 H C -0.811 174.478 175.328 -0.064 0.000 1.094 146 H CA -0.299 55.713 56.048 -0.060 0.000 1.224 146 H CB 1.686 31.426 29.762 -0.038 0.000 1.449 146 H HN 0.354 nan 8.280 nan 0.000 0.484 147 M N 1.137 120.786 119.600 0.082 0.000 2.644 147 M HA 0.440 4.920 4.480 0.000 0.000 0.304 147 M C -0.137 176.169 176.300 0.011 0.000 1.215 147 M CA -0.574 54.746 55.300 0.033 0.000 0.871 147 M CB 2.607 35.226 32.600 0.031 0.000 1.740 147 M HN 0.427 nan 8.290 nan 0.000 0.464 148 S N 0.417 116.114 115.700 -0.006 0.000 2.752 148 S HA 0.766 5.237 4.470 0.000 0.000 0.284 148 S C -1.727 172.852 174.600 -0.033 0.000 1.189 148 S CA -0.574 57.612 58.200 -0.023 0.000 0.835 148 S CB 1.812 64.994 63.200 -0.030 0.000 1.192 148 S HN 0.475 nan 8.310 nan 0.000 0.506 149 L N 0.000 121.199 121.223 -0.039 0.000 2.949 149 L HA 0.000 4.340 4.340 0.000 0.000 0.249 149 L CA 0.000 54.811 54.840 -0.048 0.000 0.813 149 L CB 0.000 42.038 42.059 -0.035 0.000 0.961 149 L HN 0.000 nan 8.230 nan 0.000 0.502