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 1j4u_1_D 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 0.000 174.537 174.600 -0.106 0.000 1.055 2 S CA 0.000 58.148 58.200 -0.087 0.000 1.107 2 S CB 0.000 63.148 63.200 -0.087 0.000 0.593 3 Q N 0.177 119.921 119.800 -0.094 0.000 2.306 3 Q HA 0.856 5.196 4.340 -0.000 0.000 0.269 3 Q C -0.907 175.029 176.000 -0.106 0.000 1.053 3 Q CA -0.909 54.834 55.803 -0.101 0.000 0.879 3 Q CB 2.037 30.733 28.738 -0.069 0.000 1.344 3 Q HN 0.739 nan 8.270 nan 0.000 0.464 4 T N 0.166 114.655 114.554 -0.109 0.000 2.952 4 T HA 0.382 4.732 4.350 -0.000 0.000 0.305 4 T C -0.522 174.173 174.700 -0.009 0.000 1.064 4 T CA -0.770 61.283 62.100 -0.079 0.000 1.008 4 T CB 0.845 69.628 68.868 -0.141 0.000 1.078 4 T HN 0.604 nan 8.240 nan 0.000 0.459 5 I N 4.642 125.215 120.570 0.004 0.000 2.943 5 I HA 0.003 4.173 4.170 -0.000 0.000 0.296 5 I C 0.617 176.770 176.117 0.060 0.000 1.220 5 I CA 0.849 62.160 61.300 0.018 0.000 1.409 5 I CB 0.310 38.316 38.000 0.010 0.000 1.374 5 I HN 0.596 nan 8.210 nan 0.000 0.545 6 T N 6.468 121.052 114.554 0.050 0.000 2.794 6 T HA 0.478 4.828 4.350 -0.000 0.000 0.280 6 T C -0.224 174.427 174.700 -0.083 0.000 0.987 6 T CA -0.409 61.712 62.100 0.035 0.000 0.993 6 T CB 2.058 70.967 68.868 0.068 0.000 0.939 6 T HN 0.235 nan 8.240 nan 0.000 0.449 7 V N 2.688 122.517 119.914 -0.141 0.000 2.769 7 V HA 0.811 4.931 4.120 -0.000 0.000 0.312 7 V C 0.778 176.590 176.094 -0.470 0.000 1.061 7 V CA 0.823 63.006 62.300 -0.194 0.000 0.931 7 V CB 1.439 33.240 31.823 -0.037 0.000 1.010 7 V HN 1.215 nan 8.190 nan 0.000 0.433 8 G N 3.770 112.141 108.800 -0.715 0.000 2.514 8 G HA2 -0.089 3.871 3.960 -0.000 0.000 0.265 8 G HA3 -0.089 3.871 3.960 -0.000 0.000 0.265 8 G C 0.154 174.402 174.900 -1.088 0.000 1.150 8 G CA 0.203 44.409 45.100 -1.491 0.000 0.959 8 G HN 1.962 nan 8.290 nan 0.000 0.556 9 S N -1.305 113.685 115.700 -1.183 0.000 3.779 9 S HA -0.017 4.453 4.470 -0.000 0.000 0.723 9 S C -0.460 173.720 174.600 -0.699 0.000 0.503 9 S CA 0.446 58.249 58.200 -0.661 0.000 1.267 9 S CB -1.347 61.565 63.200 -0.479 0.000 0.661 9 S HN 0.986 nan 8.310 nan 0.000 0.918 10 W N 1.688 122.728 121.300 -0.434 0.000 2.365 10 W HA 0.592 5.252 4.660 0.000 0.000 0.316 10 W C 0.910 177.200 176.519 -0.381 0.000 1.164 10 W CA 0.803 57.834 57.345 -0.523 0.000 1.204 10 W CB 1.278 30.055 29.460 -1.139 0.000 1.213 10 W HN 1.103 nan 8.180 nan 0.000 0.539 11 G N 1.004 109.775 108.800 -0.048 0.000 2.331 11 G HA2 0.231 4.191 3.960 -0.000 0.000 0.479 11 G HA3 0.231 4.191 3.960 -0.000 0.000 0.479 11 G C -0.656 174.227 174.900 -0.029 0.000 1.262 11 G CA -0.563 44.525 45.100 -0.022 0.000 1.029 11 G HN 0.734 nan 8.290 nan 0.000 0.487 12 G N -0.944 107.849 108.800 -0.011 0.000 2.552 12 G HA2 0.760 4.720 3.960 -0.000 0.000 0.318 12 G HA3 0.760 4.720 3.960 -0.000 0.000 0.318 12 G C -1.246 173.633 174.900 -0.035 0.000 1.240 12 G CA -0.342 44.751 45.100 -0.012 0.000 1.002 12 G HN 0.651 nan 8.290 nan 0.000 0.493 13 P HA 0.136 nan 4.420 nan 0.000 0.257 13 P C 1.038 178.329 177.300 -0.016 0.000 1.281 13 P CA 0.081 63.159 63.100 -0.037 0.000 0.826 13 P CB 0.351 32.031 31.700 -0.032 0.000 1.237 14 G N 0.243 109.045 108.800 0.004 0.000 2.631 14 G HA2 0.387 4.347 3.960 -0.000 0.000 0.271 14 G HA3 0.387 4.347 3.960 -0.000 0.000 0.271 14 G C 0.510 175.426 174.900 0.026 0.000 1.302 14 G CA 0.308 45.422 45.100 0.022 0.000 1.002 14 G HN 0.422 nan 8.290 nan 0.000 0.519 15 G N -0.864 107.963 108.800 0.043 0.000 2.668 15 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.266 15 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.266 15 G C -0.048 174.885 174.900 0.055 0.000 1.328 15 G CA 0.279 45.415 45.100 0.059 0.000 0.911 15 G HN 0.936 nan 8.290 nan 0.000 0.567 16 N N 0.167 118.920 118.700 0.088 0.000 2.430 16 N HA 0.547 5.287 4.740 -0.000 0.000 0.292 16 N C 0.683 176.258 175.510 0.108 0.000 1.051 16 N CA -0.136 52.968 53.050 0.091 0.000 0.917 16 N CB 1.307 39.863 38.487 0.115 0.000 1.164 16 N HN 0.895 nan 8.380 nan 0.000 0.484 17 G N 1.348 110.173 108.800 0.042 0.000 2.606 17 G HA2 0.314 4.274 3.960 -0.000 0.000 0.252 17 G HA3 0.314 4.274 3.960 -0.000 0.000 0.252 17 G C -0.940 174.027 174.900 0.113 0.000 1.206 17 G CA -0.433 44.645 45.100 -0.037 0.000 0.861 17 G HN 0.679 nan 8.290 nan 0.000 0.561 18 W N 0.286 121.554 121.300 -0.053 0.000 3.419 18 W HA 0.561 5.221 4.660 -0.000 0.000 0.298 18 W C -2.298 174.226 176.519 0.009 0.000 1.260 18 W CA -1.114 56.208 57.345 -0.038 0.000 1.199 18 W CB 1.620 30.967 29.460 -0.188 0.000 1.349 18 W HN 0.465 nan 8.180 nan 0.000 0.557 19 D N 1.492 122.159 120.400 0.445 0.000 2.575 19 D HA 0.210 4.850 4.640 -0.000 0.000 0.250 19 D C 0.207 176.840 176.300 0.555 0.000 1.279 19 D CA -0.233 54.006 54.000 0.398 0.000 0.925 19 D CB 1.721 42.659 40.800 0.230 0.000 1.261 19 D HN 0.493 nan 8.370 nan 0.000 0.567 20 E N 1.717 122.368 120.200 0.753 0.000 2.347 20 E HA 0.236 4.586 4.350 -0.000 0.000 0.196 20 E C 1.094 178.011 176.600 0.529 0.000 1.008 20 E CA 0.497 57.310 56.400 0.688 0.000 0.852 20 E CB 0.188 30.401 29.700 0.855 0.000 0.783 20 E HN 0.741 nan 8.360 nan 0.000 0.505 21 G N 0.466 109.500 108.800 0.391 0.000 2.582 21 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.222 21 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.222 21 G C -0.438 174.355 174.900 -0.179 0.000 1.311 21 G CA -0.427 44.677 45.100 0.007 0.000 0.915 21 G HN 0.130 nan 8.290 nan 0.000 0.528 22 S N -0.272 115.112 115.700 -0.525 0.000 2.549 22 S HA 0.872 5.342 4.470 -0.000 0.000 0.297 22 S C -0.853 173.271 174.600 -0.794 0.000 1.115 22 S CA -0.258 57.662 58.200 -0.466 0.000 1.059 22 S CB 1.417 64.388 63.200 -0.381 0.000 1.046 22 S HN 0.594 nan 8.310 nan 0.000 0.506 23 Y N -0.299 119.844 120.300 -0.262 0.000 2.965 23 Y HA 0.364 4.914 4.550 -0.000 0.000 0.310 23 Y C 1.723 177.574 175.900 -0.081 0.000 1.480 23 Y CA -0.942 57.029 58.100 -0.215 0.000 1.094 23 Y CB 0.312 38.605 38.460 -0.279 0.000 1.377 23 Y HN 0.518 nan 8.280 nan 0.000 0.514 24 T N -0.514 114.139 114.554 0.166 0.000 3.035 24 T HA 0.410 4.760 4.350 -0.000 0.000 0.259 24 T C 0.382 175.213 174.700 0.218 0.000 1.078 24 T CA 1.019 63.206 62.100 0.144 0.000 1.132 24 T CB -0.025 68.933 68.868 0.151 0.000 0.900 24 T HN 0.869 nan 8.240 nan 0.000 0.480 25 G N 0.031 108.997 108.800 0.276 0.000 2.428 25 G HA2 0.557 4.517 3.960 -0.000 0.000 0.304 25 G HA3 0.557 4.517 3.960 -0.000 0.000 0.304 25 G C -2.117 172.984 174.900 0.336 0.000 1.303 25 G CA -0.973 44.334 45.100 0.344 0.000 0.825 25 G HN 0.198 nan 8.290 nan 0.000 0.484 26 I N 0.202 120.970 120.570 0.331 0.000 2.474 26 I HA 0.486 4.656 4.170 -0.000 0.000 0.294 26 I C 0.959 177.111 176.117 0.058 0.000 1.005 26 I CA -0.771 60.662 61.300 0.221 0.000 1.113 26 I CB 2.536 40.720 38.000 0.306 0.000 1.289 26 I HN 0.603 nan 8.210 nan 0.000 0.436 27 R N 2.471 122.892 120.500 -0.132 0.000 2.167 27 R HA 0.261 4.601 4.340 -0.000 0.000 0.195 27 R C 0.215 176.427 176.300 -0.147 0.000 1.027 27 R CA 0.137 56.138 56.100 -0.165 0.000 1.114 27 R CB 0.648 30.775 30.300 -0.288 0.000 1.075 27 R HN 0.554 nan 8.270 nan 0.000 0.538 28 Q N 0.520 120.176 119.800 -0.240 0.000 2.345 28 Q HA 0.476 4.816 4.340 -0.000 0.000 0.275 28 Q C -1.700 174.050 176.000 -0.417 0.000 1.063 28 Q CA -0.514 55.116 55.803 -0.288 0.000 0.819 28 Q CB 2.312 30.901 28.738 -0.249 0.000 1.356 28 Q HN 0.053 nan 8.270 nan 0.000 0.418 29 I N 2.446 122.717 120.570 -0.499 0.000 2.465 29 I HA 0.384 4.554 4.170 -0.000 0.000 0.291 29 I C -0.837 174.919 176.117 -0.603 0.000 1.014 29 I CA -0.582 60.317 61.300 -0.669 0.000 1.093 29 I CB 2.129 39.625 38.000 -0.840 0.000 1.267 29 I HN 0.564 nan 8.210 nan 0.000 0.431 30 E N 6.936 126.767 120.200 -0.615 0.000 2.199 30 E HA 0.646 4.996 4.350 -0.000 0.000 0.265 30 E C -1.476 174.860 176.600 -0.441 0.000 0.882 30 E CA -0.757 55.378 56.400 -0.442 0.000 0.759 30 E CB 2.549 32.042 29.700 -0.345 0.000 1.148 30 E HN 0.380 nan 8.360 nan 0.000 0.412 31 L N -0.305 120.750 121.223 -0.280 0.000 2.465 31 L HA 0.700 5.040 4.340 -0.000 0.000 0.257 31 L C -0.538 176.353 176.870 0.034 0.000 0.988 31 L CA -0.827 53.949 54.840 -0.105 0.000 0.827 31 L CB 1.871 43.923 42.059 -0.012 0.000 1.397 31 L HN 0.398 nan 8.230 nan 0.000 0.410 32 S N 0.564 116.349 115.700 0.141 0.000 2.537 32 S HA 0.925 5.395 4.470 -0.000 0.000 0.301 32 S C -0.826 174.020 174.600 0.410 0.000 1.092 32 S CA -0.405 57.916 58.200 0.201 0.000 1.048 32 S CB 1.305 64.584 63.200 0.132 0.000 1.053 32 S HN 1.250 nan 8.310 nan 0.000 0.501 33 Y N -0.411 120.069 120.300 0.300 0.000 2.670 33 Y HA 0.858 5.407 4.550 -0.000 0.000 0.334 33 Y C -0.389 175.466 175.900 -0.074 0.000 1.185 33 Y CA -1.009 57.260 58.100 0.282 0.000 1.053 33 Y CB 1.072 39.670 38.460 0.230 0.000 1.298 33 Y HN 0.861 nan 8.280 nan 0.000 0.459 34 K N 0.338 120.570 120.400 -0.279 0.000 2.775 34 K HA 0.307 4.627 4.320 -0.000 0.000 0.291 34 K C 0.312 176.791 176.600 -0.201 0.000 2.450 34 K CA 0.637 56.598 56.287 -0.543 0.000 1.301 34 K CB -0.273 31.398 32.500 -1.382 0.000 2.963 34 K HN 0.647 nan 8.250 nan 0.000 0.554 35 E N 0.458 120.497 120.200 -0.268 0.000 2.442 35 E HA 0.410 4.760 4.350 -0.000 0.000 0.195 35 E C -0.551 175.867 176.600 -0.303 0.000 1.030 35 E CA 0.501 56.793 56.400 -0.180 0.000 0.869 35 E CB 1.274 30.947 29.700 -0.045 0.000 0.857 35 E HN 0.378 nan 8.360 nan 0.000 0.505 36 A N -0.281 122.447 122.820 -0.153 0.000 2.529 36 A HA 0.534 4.854 4.320 -0.000 0.000 0.296 36 A C -1.460 176.283 177.584 0.265 0.000 1.205 36 A CA -0.762 51.255 52.037 -0.033 0.000 0.671 36 A CB 0.914 19.781 19.000 -0.221 0.000 1.301 36 A HN -0.016 nan 8.150 nan 0.000 0.450 37 I N 1.459 122.188 120.570 0.264 0.000 2.365 37 I HA 0.425 4.595 4.170 -0.000 0.000 0.291 37 I C 1.156 177.458 176.117 0.308 0.000 1.004 37 I CA 0.621 62.126 61.300 0.342 0.000 1.311 37 I CB 0.532 38.704 38.000 0.287 0.000 1.401 37 I HN 0.872 nan 8.210 nan 0.000 0.491 38 G N 5.024 114.003 108.800 0.298 0.000 2.598 38 G HA2 0.070 4.030 3.960 -0.000 0.000 0.225 38 G HA3 0.070 4.030 3.960 -0.000 0.000 0.225 38 G C 0.212 175.181 174.900 0.114 0.000 1.631 38 G CA 0.055 45.202 45.100 0.077 0.000 0.821 38 G HN 0.536 nan 8.290 nan 0.000 0.610 39 S N -0.089 115.665 115.700 0.090 0.000 2.580 39 S HA 0.541 5.011 4.470 -0.000 0.000 0.274 39 S C -1.242 173.465 174.600 0.178 0.000 1.329 39 S CA -0.006 58.244 58.200 0.084 0.000 1.036 39 S CB 1.108 64.308 63.200 0.001 0.000 0.919 39 S HN 0.337 nan 8.310 nan 0.000 0.515 40 F N 2.348 122.283 119.950 -0.024 0.000 3.152 40 F HA 0.394 4.921 4.527 -0.000 0.000 0.367 40 F C -0.629 175.083 175.800 -0.147 0.000 1.272 40 F CA -0.266 57.708 58.000 -0.044 0.000 1.172 40 F CB 0.688 39.743 39.000 0.090 0.000 1.552 40 F HN 0.593 nan 8.300 nan 0.000 0.616 41 S N 4.610 119.977 115.700 -0.555 0.000 2.570 41 S HA 0.903 5.373 4.470 -0.000 0.000 0.286 41 S C -1.300 172.882 174.600 -0.698 0.000 1.099 41 S CA -0.714 57.169 58.200 -0.528 0.000 0.913 41 S CB 1.817 64.751 63.200 -0.444 0.000 1.085 41 S HN 1.138 nan 8.310 nan 0.000 0.480 42 V N 1.439 120.974 119.914 -0.631 0.000 2.962 42 V HA 0.702 4.822 4.120 -0.000 0.000 0.313 42 V C -1.538 174.114 176.094 -0.737 0.000 1.099 42 V CA -1.280 60.572 62.300 -0.748 0.000 0.971 42 V CB 1.683 32.986 31.823 -0.867 0.000 1.028 42 V HN 0.999 nan 8.190 nan 0.000 0.430 43 I N 5.966 126.158 120.570 -0.630 0.000 2.306 43 I HA 0.415 4.585 4.170 -0.000 0.000 0.288 43 I C -0.698 175.138 176.117 -0.469 0.000 1.036 43 I CA -0.322 60.694 61.300 -0.474 0.000 1.221 43 I CB 0.829 38.636 38.000 -0.321 0.000 1.385 43 I HN 0.647 nan 8.210 nan 0.000 0.472 44 Y N 3.495 123.679 120.300 -0.194 0.000 2.356 44 Y HA 0.275 4.825 4.550 -0.000 0.000 0.341 44 Y C 0.395 176.211 175.900 -0.139 0.000 1.343 44 Y CA -0.578 57.416 58.100 -0.177 0.000 1.570 44 Y CB 0.474 38.694 38.460 -0.399 0.000 1.558 44 Y HN 0.455 nan 8.280 nan 0.000 0.557 45 D N 0.383 120.825 120.400 0.071 0.000 2.344 45 D HA 0.331 4.971 4.640 -0.000 0.000 0.239 45 D C -1.770 174.599 176.300 0.116 0.000 1.064 45 D CA -0.478 53.471 54.000 -0.084 0.000 0.829 45 D CB 0.891 41.424 40.800 -0.446 0.000 1.129 45 D HN 0.332 nan 8.370 nan 0.000 0.506 46 L N 4.441 125.747 121.223 0.138 0.000 2.321 46 L HA 0.463 4.803 4.340 -0.000 0.000 0.272 46 L C -0.491 176.429 176.870 0.082 0.000 1.050 46 L CA -0.116 54.793 54.840 0.115 0.000 0.893 46 L CB -0.588 41.511 42.059 0.067 0.000 1.272 46 L HN 0.678 nan 8.230 nan 0.000 0.435 47 N N 3.634 122.386 118.700 0.086 0.000 2.758 47 N HA -0.190 4.550 4.740 -0.000 0.000 0.248 47 N C 0.935 176.508 175.510 0.104 0.000 1.076 47 N CA 0.739 53.839 53.050 0.084 0.000 0.696 47 N CB -1.145 37.370 38.487 0.047 0.000 0.979 47 N HN 1.078 nan 8.380 nan 0.000 0.550 48 G N -1.256 107.628 108.800 0.140 0.000 2.399 48 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.216 48 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.216 48 G C -0.318 174.638 174.900 0.092 0.000 1.096 48 G CA 0.224 45.412 45.100 0.147 0.000 0.650 48 G HN 0.464 nan 8.290 nan 0.000 0.512 49 D N 3.726 124.173 120.400 0.077 0.000 2.210 49 D HA 0.529 5.169 4.640 -0.000 0.000 0.249 49 D C -1.893 174.441 176.300 0.057 0.000 1.078 49 D CA -1.101 52.938 54.000 0.065 0.000 0.875 49 D CB 1.834 42.687 40.800 0.088 0.000 1.175 49 D HN 0.202 nan 8.370 nan 0.000 0.440 50 P HA 0.065 nan 4.420 nan 0.000 0.268 50 P C -1.054 176.295 177.300 0.080 0.000 1.204 50 P CA -0.177 62.911 63.100 -0.020 0.000 0.768 50 P CB 0.367 32.022 31.700 -0.074 0.000 0.842 51 F N 3.157 123.073 119.950 -0.057 0.000 2.499 51 F HA 0.269 4.796 4.527 -0.000 0.000 0.333 51 F C 0.007 175.758 175.800 -0.082 0.000 1.138 51 F CA -0.474 57.516 58.000 -0.018 0.000 0.945 51 F CB 1.342 40.392 39.000 0.084 0.000 1.181 51 F HN 0.243 nan 8.300 nan 0.000 0.435 52 S N 4.112 119.555 115.700 -0.429 0.000 2.481 52 S HA 0.628 5.098 4.470 -0.000 0.000 0.276 52 S C 0.458 174.883 174.600 -0.292 0.000 1.247 52 S CA -0.345 57.649 58.200 -0.342 0.000 1.053 52 S CB 0.921 63.920 63.200 -0.334 0.000 0.925 52 S HN 0.913 nan 8.310 nan 0.000 0.491 53 G N 2.546 111.275 108.800 -0.119 0.000 2.563 53 G HA2 0.543 4.503 3.960 -0.000 0.000 0.283 53 G HA3 0.543 4.503 3.960 -0.000 0.000 0.283 53 G C -2.812 172.025 174.900 -0.105 0.000 1.309 53 G CA -2.015 43.134 45.100 0.082 0.000 1.022 53 G HN 0.568 nan 8.290 nan 0.000 0.501 54 P HA 0.087 nan 4.420 nan 0.000 0.264 54 P C -0.403 176.493 177.300 -0.674 0.000 1.183 54 P CA 0.189 63.115 63.100 -0.291 0.000 0.763 54 P CB 0.419 32.023 31.700 -0.159 0.000 0.807 55 K N 3.172 123.245 120.400 -0.545 0.000 2.276 55 K HA 0.166 4.486 4.320 -0.000 0.000 0.285 55 K C 0.020 176.245 176.600 -0.625 0.000 1.062 55 K CA -0.089 55.879 56.287 -0.532 0.000 0.918 55 K CB 0.436 32.755 32.500 -0.301 0.000 1.055 55 K HN 0.539 nan 8.250 nan 0.000 0.477 56 H N 1.828 120.708 119.070 -0.316 0.000 2.369 56 H HA 0.096 4.652 4.556 -0.000 0.000 0.228 56 H C 0.344 175.576 175.328 -0.160 0.000 1.548 56 H CA -0.384 55.463 56.048 -0.336 0.000 1.275 56 H CB -0.107 29.251 29.762 -0.672 0.000 1.549 56 H HN 0.499 nan 8.280 nan 0.000 0.542 57 T N -0.717 113.798 114.554 -0.065 0.000 2.899 57 T HA 0.467 4.817 4.350 -0.000 0.000 0.284 57 T C 0.759 175.445 174.700 -0.024 0.000 1.004 57 T CA -0.826 61.245 62.100 -0.047 0.000 1.043 57 T CB 1.922 70.743 68.868 -0.078 0.000 1.013 57 T HN 0.383 nan 8.240 nan 0.000 0.518 58 S N 0.677 116.354 115.700 -0.040 0.000 2.607 58 S HA 0.460 4.930 4.470 -0.000 0.000 0.303 58 S C 0.665 175.214 174.600 -0.085 0.000 1.086 58 S CA -1.135 57.030 58.200 -0.059 0.000 0.995 58 S CB 1.911 65.053 63.200 -0.096 0.000 1.084 58 S HN 0.780 nan 8.310 nan 0.000 0.507 59 K N 0.367 120.722 120.400 -0.074 0.000 2.155 59 K HA 0.144 4.464 4.320 -0.000 0.000 0.203 59 K C 0.173 176.720 176.600 -0.088 0.000 1.052 59 K CA 0.286 56.535 56.287 -0.062 0.000 0.948 59 K CB -0.429 32.049 32.500 -0.036 0.000 0.728 59 K HN 0.427 nan 8.250 nan 0.000 0.448 60 L N 3.875 124.999 121.223 -0.165 0.000 2.720 60 L HA -0.059 4.280 4.340 -0.000 0.000 0.289 60 L C -1.831 174.982 176.870 -0.095 0.000 1.232 60 L CA -0.054 54.661 54.840 -0.209 0.000 0.915 60 L CB -0.608 41.061 42.059 -0.650 0.000 1.184 60 L HN 0.091 nan 8.230 nan 0.000 0.491 61 P HA 0.025 nan 4.420 nan 0.000 0.238 61 P C -0.606 176.868 177.300 0.290 0.000 1.729 61 P CA 0.041 63.220 63.100 0.133 0.000 1.055 61 P CB -0.140 31.619 31.700 0.099 0.000 1.980 62 Y N 0.834 121.118 120.300 -0.026 0.000 2.458 62 Y HA 0.440 4.990 4.550 0.000 0.000 0.322 62 Y C 1.443 177.261 175.900 -0.138 0.000 1.259 62 Y CA -1.713 56.343 58.100 -0.074 0.000 1.302 62 Y CB 0.313 38.745 38.460 -0.046 0.000 1.314 62 Y HN 0.038 nan 8.280 nan 0.000 0.509 63 K N 1.398 121.699 120.400 -0.166 0.000 2.339 63 K HA 0.348 4.668 4.320 -0.000 0.000 0.286 63 K C -0.422 176.077 176.600 -0.168 0.000 1.050 63 K CA -0.449 55.695 56.287 -0.239 0.000 0.956 63 K CB -0.770 31.459 32.500 -0.450 0.000 0.990 63 K HN 0.751 nan 8.250 nan 0.000 0.475 64 N N -0.388 118.289 118.700 -0.037 0.000 2.458 64 N HA 0.633 5.373 4.740 -0.000 0.000 0.271 64 N C -0.877 174.670 175.510 0.062 0.000 1.210 64 N CA -0.389 52.669 53.050 0.014 0.000 0.978 64 N CB 1.963 40.443 38.487 -0.012 0.000 1.206 64 N HN 0.529 nan 8.380 nan 0.000 0.536 65 V N -0.469 119.465 119.914 0.032 0.000 2.924 65 V HA 0.387 4.507 4.120 -0.000 0.000 0.300 65 V C -1.717 174.319 176.094 -0.097 0.000 1.227 65 V CA -0.756 61.561 62.300 0.028 0.000 0.954 65 V CB 1.640 33.537 31.823 0.122 0.000 1.055 65 V HN 0.542 nan 8.190 nan 0.000 0.429 66 K N 5.955 126.307 120.400 -0.079 0.000 2.206 66 K HA 0.663 4.983 4.320 -0.000 0.000 0.264 66 K C -0.997 175.508 176.600 -0.159 0.000 0.967 66 K CA -0.570 55.627 56.287 -0.151 0.000 0.844 66 K CB 2.014 34.447 32.500 -0.111 0.000 1.099 66 K HN 0.658 nan 8.250 nan 0.000 0.441 67 I N 3.347 123.728 120.570 -0.314 0.000 2.371 67 I HA 0.132 4.302 4.170 -0.000 0.000 0.282 67 I C -0.374 175.525 176.117 -0.363 0.000 1.031 67 I CA -0.407 60.624 61.300 -0.448 0.000 1.180 67 I CB 1.206 38.674 38.000 -0.887 0.000 1.336 67 I HN 0.437 nan 8.210 nan 0.000 0.467 68 E N 6.531 126.644 120.200 -0.146 0.000 2.089 68 E HA 0.331 4.681 4.350 -0.000 0.000 0.284 68 E C -0.798 175.802 176.600 -0.000 0.000 1.023 68 E CA -0.733 55.620 56.400 -0.078 0.000 0.819 68 E CB 1.357 31.051 29.700 -0.011 0.000 1.076 68 E HN 0.334 nan 8.360 nan 0.000 0.396 69 L N 2.551 123.767 121.223 -0.011 0.000 2.371 69 L HA 0.162 4.502 4.340 -0.000 0.000 0.272 69 L C 1.081 178.039 176.870 0.146 0.000 1.124 69 L CA 0.090 54.987 54.840 0.095 0.000 0.816 69 L CB 0.201 42.329 42.059 0.116 0.000 1.129 69 L HN 0.570 nan 8.230 nan 0.000 0.448 70 K N 4.290 124.779 120.400 0.148 0.000 2.449 70 K HA 0.065 4.385 4.320 -0.000 0.000 0.237 70 K C -0.190 176.515 176.600 0.176 0.000 1.265 70 K CA -0.197 56.172 56.287 0.136 0.000 1.193 70 K CB -1.255 31.298 32.500 0.088 0.000 1.515 70 K HN 0.431 nan 8.250 nan 0.000 0.259 71 F N 2.783 122.777 119.950 0.073 0.000 2.553 71 F HA 0.266 4.793 4.527 -0.000 0.000 0.356 71 F C -0.836 175.016 175.800 0.086 0.000 1.142 71 F CA -1.613 56.446 58.000 0.098 0.000 1.322 71 F CB 1.419 40.473 39.000 0.091 0.000 1.126 71 F HN 0.331 nan 8.300 nan 0.000 0.599 72 P HA 0.113 nan 4.420 nan 0.000 0.266 72 P C -0.083 177.046 177.300 -0.284 0.000 1.381 72 P CA 0.225 62.644 63.100 -1.135 0.000 0.940 72 P CB 0.272 30.998 31.700 -1.622 0.000 1.435 73 D N 0.470 120.812 120.400 -0.096 0.000 2.234 73 D HA -0.041 4.599 4.640 -0.000 0.000 0.205 73 D C 0.619 176.917 176.300 -0.004 0.000 0.962 73 D CA 0.905 54.899 54.000 -0.010 0.000 0.855 73 D CB 0.727 41.520 40.800 -0.011 0.000 0.951 73 D HN 0.433 nan 8.370 nan 0.000 0.500 74 E N 0.118 120.326 120.200 0.013 0.000 2.183 74 E HA 0.403 4.753 4.350 -0.000 0.000 0.271 74 E C -1.245 175.393 176.600 0.063 0.000 0.919 74 E CA -0.606 55.751 56.400 -0.071 0.000 0.781 74 E CB 1.074 30.781 29.700 0.011 0.000 1.140 74 E HN -0.104 nan 8.360 nan 0.000 0.402 75 F N 1.401 121.424 119.950 0.121 0.000 2.654 75 F HA 0.421 4.948 4.527 -0.000 0.000 0.308 75 F C -1.475 174.425 175.800 0.165 0.000 1.108 75 F CA -1.589 56.504 58.000 0.154 0.000 0.957 75 F CB 0.401 39.483 39.000 0.137 0.000 1.309 75 F HN 0.168 nan 8.300 nan 0.000 0.446 76 L N 2.251 123.730 121.223 0.427 0.000 2.540 76 L HA 0.086 4.426 4.340 -0.000 0.000 0.276 76 L C 1.178 178.282 176.870 0.389 0.000 1.212 76 L CA 0.637 55.697 54.840 0.367 0.000 0.893 76 L CB 0.038 42.336 42.059 0.398 0.000 1.138 76 L HN 0.996 nan 8.230 nan 0.000 0.491 77 E N 0.666 121.026 120.200 0.267 0.000 2.562 77 E HA 0.193 4.543 4.350 -0.000 0.000 0.214 77 E C 0.060 176.760 176.600 0.166 0.000 0.979 77 E CA -0.131 56.413 56.400 0.240 0.000 1.002 77 E CB 0.744 30.541 29.700 0.161 0.000 1.048 77 E HN 0.389 nan 8.360 nan 0.000 0.488 78 S N 0.132 115.929 115.700 0.161 0.000 2.543 78 S HA 0.467 4.937 4.470 -0.000 0.000 0.273 78 S C -1.707 172.935 174.600 0.070 0.000 1.152 78 S CA -0.613 57.638 58.200 0.085 0.000 0.910 78 S CB 1.962 65.187 63.200 0.042 0.000 1.105 78 S HN 0.064 nan 8.310 nan 0.000 0.465 79 V N 4.159 124.052 119.914 -0.035 0.000 2.525 79 V HA 0.843 4.963 4.120 -0.000 0.000 0.299 79 V C -0.225 175.641 176.094 -0.380 0.000 1.034 79 V CA -0.333 61.881 62.300 -0.144 0.000 0.863 79 V CB 1.513 33.348 31.823 0.020 0.000 0.999 79 V HN 1.067 nan 8.190 nan 0.000 0.423 80 S N 2.862 118.206 115.700 -0.592 0.000 2.651 80 S HA 1.045 5.515 4.470 -0.000 0.000 0.279 80 S C -0.325 173.549 174.600 -1.209 0.000 1.148 80 S CA -0.142 57.438 58.200 -1.034 0.000 0.837 80 S CB 2.480 65.273 63.200 -0.678 0.000 1.138 80 S HN 1.633 nan 8.310 nan 0.000 0.478 81 G N -0.446 107.325 108.800 -1.715 0.000 2.321 81 G HA2 0.489 4.449 3.960 -0.000 0.000 0.296 81 G HA3 0.489 4.449 3.960 -0.000 0.000 0.296 81 G C -2.593 171.770 174.900 -0.895 0.000 1.287 81 G CA -0.696 43.822 45.100 -0.970 0.000 0.846 81 G HN 0.637 nan 8.290 nan 0.000 0.508 82 Y N -0.711 119.574 120.300 -0.025 0.000 2.485 82 Y HA 0.776 5.326 4.550 -0.000 0.000 0.345 82 Y C 0.446 176.474 175.900 0.215 0.000 0.998 82 Y CA -0.543 57.636 58.100 0.131 0.000 1.059 82 Y CB 2.851 41.367 38.460 0.093 0.000 1.234 82 Y HN 0.584 nan 8.280 nan 0.000 0.461 83 T N 1.238 116.024 114.554 0.387 0.000 2.886 83 T HA 0.815 5.165 4.350 -0.000 0.000 0.292 83 T C -0.692 174.134 174.700 0.210 0.000 1.012 83 T CA -0.362 61.895 62.100 0.262 0.000 0.982 83 T CB 0.908 69.907 68.868 0.218 0.000 1.018 83 T HN 0.998 nan 8.240 nan 0.000 0.451 84 G N 4.258 113.152 108.800 0.157 0.000 2.579 84 G HA2 0.603 4.563 3.960 -0.000 0.000 0.292 84 G HA3 0.603 4.563 3.960 -0.000 0.000 0.292 84 G C -3.400 171.580 174.900 0.133 0.000 1.484 84 G CA -0.951 44.230 45.100 0.135 0.000 0.813 84 G HN 0.566 nan 8.290 nan 0.000 0.515 85 P HA 0.300 nan 4.420 nan 0.000 0.272 85 P C -1.015 176.444 177.300 0.266 0.000 1.240 85 P CA -0.222 62.978 63.100 0.166 0.000 0.791 85 P CB 1.184 32.960 31.700 0.126 0.000 0.978 86 F N 0.591 120.584 119.950 0.072 0.000 2.467 86 F HA 0.177 4.704 4.527 -0.000 0.000 0.336 86 F C 1.247 177.085 175.800 0.062 0.000 1.123 86 F CA -0.557 57.489 58.000 0.076 0.000 0.964 86 F CB 1.777 40.836 39.000 0.098 0.000 1.136 86 F HN 0.250 nan 8.300 nan 0.000 0.447 87 S N 3.992 119.687 115.700 -0.008 0.000 2.326 87 S HA -0.117 4.353 4.470 -0.000 0.000 0.211 87 S C 2.239 176.613 174.600 -0.377 0.000 1.031 87 S CA 0.905 59.016 58.200 -0.147 0.000 0.985 87 S CB -0.615 62.544 63.200 -0.068 0.000 0.961 87 S HN 0.827 nan 8.310 nan 0.000 0.436 88 A N 1.677 124.119 122.820 -0.629 0.000 1.944 88 A HA -0.157 4.163 4.320 -0.000 0.000 0.222 88 A C 1.317 178.630 177.584 -0.452 0.000 1.237 88 A CA 1.498 53.204 52.037 -0.552 0.000 0.668 88 A CB -1.145 17.450 19.000 -0.674 0.000 0.830 88 A HN 0.498 nan 8.150 nan 0.000 0.471 89 L N 0.285 121.155 121.223 -0.589 0.000 2.598 89 L HA 0.383 4.723 4.340 -0.000 0.000 0.241 89 L C 0.756 177.568 176.870 -0.097 0.000 1.244 89 L CA -0.451 54.269 54.840 -0.199 0.000 1.198 89 L CB -0.265 41.788 42.059 -0.010 0.000 1.448 89 L HN 0.392 nan 8.230 nan 0.000 0.406 90 A N 1.678 124.446 122.820 -0.087 0.000 2.440 90 A HA 0.053 4.373 4.320 -0.000 0.000 0.298 90 A C 0.622 178.208 177.584 0.002 0.000 0.963 90 A CA 1.343 53.358 52.037 -0.037 0.000 1.152 90 A CB -0.484 18.500 19.000 -0.027 0.000 0.779 90 A HN 0.612 nan 8.150 nan 0.000 0.422 91 T N 3.410 117.979 114.554 0.024 0.000 3.579 91 T HA 0.545 4.895 4.350 -0.000 0.000 0.360 91 T C -1.832 172.900 174.700 0.053 0.000 1.285 91 T CA -0.262 61.865 62.100 0.045 0.000 1.127 91 T CB 1.614 70.522 68.868 0.066 0.000 1.244 91 T HN 0.317 nan 8.240 nan 0.000 0.476 92 P HA 0.105 nan 4.420 nan 0.000 0.225 92 P C 0.740 178.072 177.300 0.053 0.000 1.156 92 P CA 0.534 63.660 63.100 0.043 0.000 0.787 92 P CB 0.134 31.853 31.700 0.031 0.000 0.802 93 T N 0.166 114.755 114.554 0.058 0.000 2.934 93 T HA 0.448 4.798 4.350 -0.000 0.000 0.283 93 T C -2.647 172.101 174.700 0.079 0.000 1.005 93 T CA -2.370 59.765 62.100 0.057 0.000 1.041 93 T CB 0.778 69.671 68.868 0.041 0.000 1.042 93 T HN -0.206 nan 8.240 nan 0.000 0.505 94 P HA 0.345 nan 4.420 nan 0.000 0.269 94 P C -1.259 176.095 177.300 0.091 0.000 1.215 94 P CA -0.324 62.830 63.100 0.089 0.000 0.780 94 P CB 0.584 32.328 31.700 0.075 0.000 0.898 95 V N 1.818 121.797 119.914 0.108 0.000 3.049 95 V HA 0.250 4.370 4.120 -0.000 0.000 0.309 95 V C -0.326 175.832 176.094 0.105 0.000 1.148 95 V CA -0.993 61.370 62.300 0.105 0.000 0.990 95 V CB 2.537 34.440 31.823 0.134 0.000 1.039 95 V HN 0.428 nan 8.190 nan 0.000 0.430 96 V N 4.353 124.330 119.914 0.105 0.000 2.421 96 V HA 0.338 4.458 4.120 -0.000 0.000 0.271 96 V C 1.174 177.348 176.094 0.133 0.000 1.031 96 V CA 0.180 62.566 62.300 0.143 0.000 1.032 96 V CB 0.576 32.481 31.823 0.137 0.000 1.009 96 V HN 0.861 nan 8.190 nan 0.000 0.477 97 R N 3.788 124.367 120.500 0.131 0.000 2.080 97 R HA 0.190 4.530 4.340 -0.000 0.000 0.222 97 R C 1.091 177.462 176.300 0.118 0.000 1.107 97 R CA 1.176 57.311 56.100 0.058 0.000 0.980 97 R CB -0.221 30.099 30.300 0.032 0.000 0.879 97 R HN 0.753 nan 8.270 nan 0.000 0.439 98 S N -0.241 115.572 115.700 0.188 0.000 2.568 98 S HA 0.632 5.102 4.470 -0.000 0.000 0.293 98 S C -1.580 173.100 174.600 0.133 0.000 1.089 98 S CA -0.678 57.628 58.200 0.177 0.000 0.945 98 S CB 1.130 64.469 63.200 0.232 0.000 1.077 98 S HN -0.002 nan 8.310 nan 0.000 0.485 99 L N 2.650 123.938 121.223 0.109 0.000 2.455 99 L HA 0.779 5.119 4.340 -0.000 0.000 0.264 99 L C -0.761 176.091 176.870 -0.029 0.000 0.968 99 L CA 0.178 55.017 54.840 -0.001 0.000 0.827 99 L CB 2.129 44.274 42.059 0.144 0.000 1.317 99 L HN 0.887 nan 8.230 nan 0.000 0.407 100 T N 2.061 116.434 114.554 -0.302 0.000 3.071 100 T HA 0.696 5.046 4.350 -0.000 0.000 0.311 100 T C -1.171 173.356 174.700 -0.287 0.000 1.042 100 T CA -0.297 61.727 62.100 -0.127 0.000 1.028 100 T CB 0.360 69.175 68.868 -0.088 0.000 1.068 100 T HN 0.157 nan 8.240 nan 0.000 0.451 101 F N 2.270 122.361 119.950 0.236 0.000 2.470 101 F HA 0.815 5.342 4.527 -0.000 0.000 0.329 101 F C 0.475 176.435 175.800 0.266 0.000 1.072 101 F CA -1.051 57.093 58.000 0.238 0.000 0.989 101 F CB 1.942 41.087 39.000 0.242 0.000 1.193 101 F HN 0.451 nan 8.300 nan 0.000 0.481 102 K N 0.652 121.277 120.400 0.373 0.000 2.471 102 K HA 0.473 4.793 4.320 -0.000 0.000 0.252 102 K C -0.649 176.096 176.600 0.242 0.000 0.938 102 K CA -0.556 55.881 56.287 0.251 0.000 0.796 102 K CB 1.670 34.244 32.500 0.124 0.000 1.161 102 K HN 0.766 nan 8.250 nan 0.000 0.425 103 T N -0.868 113.810 114.554 0.208 0.000 2.944 103 T HA 0.189 4.539 4.350 -0.000 0.000 0.284 103 T C 1.020 175.698 174.700 -0.037 0.000 1.010 103 T CA -0.539 61.627 62.100 0.111 0.000 1.025 103 T CB 1.024 69.977 68.868 0.142 0.000 1.079 103 T HN 0.710 nan 8.240 nan 0.000 0.516 104 N N 0.461 119.021 118.700 -0.233 0.000 2.443 104 N HA -0.115 4.625 4.740 -0.000 0.000 0.184 104 N C 1.162 176.562 175.510 -0.184 0.000 1.037 104 N CA 0.110 52.993 53.050 -0.278 0.000 0.896 104 N CB -0.081 38.013 38.487 -0.654 0.000 0.959 104 N HN 0.323 nan 8.380 nan 0.000 0.442 105 K N -0.052 120.258 120.400 -0.149 0.000 2.505 105 K HA 0.092 4.412 4.320 -0.000 0.000 0.192 105 K C 1.198 177.764 176.600 -0.056 0.000 1.025 105 K CA 0.610 56.844 56.287 -0.089 0.000 1.086 105 K CB 0.144 32.605 32.500 -0.065 0.000 0.840 105 K HN 0.516 nan 8.250 nan 0.000 0.514 106 G N 1.563 110.335 108.800 -0.046 0.000 2.217 106 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.246 106 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.246 106 G C 0.034 174.903 174.900 -0.053 0.000 0.990 106 G CA -0.176 44.900 45.100 -0.040 0.000 0.627 106 G HN 0.352 nan 8.290 nan 0.000 0.522 107 R N 1.489 121.953 120.500 -0.061 0.000 2.370 107 R HA 0.467 4.807 4.340 -0.000 0.000 0.309 107 R C 0.408 176.623 176.300 -0.141 0.000 1.059 107 R CA 0.882 56.891 56.100 -0.152 0.000 0.981 107 R CB 0.719 30.913 30.300 -0.178 0.000 0.972 107 R HN 0.316 nan 8.270 nan 0.000 0.437 108 T N 1.894 116.322 114.554 -0.210 0.000 2.792 108 T HA 0.381 4.731 4.350 -0.000 0.000 0.280 108 T C -0.585 174.006 174.700 -0.182 0.000 0.990 108 T CA -0.762 61.299 62.100 -0.065 0.000 0.960 108 T CB 0.502 69.351 68.868 -0.032 0.000 0.939 108 T HN 0.321 nan 8.240 nan 0.000 0.439 109 F N 3.757 123.793 119.950 0.144 0.000 2.406 109 F HA 0.473 5.000 4.527 0.000 0.000 0.358 109 F C 1.703 177.503 175.800 0.001 0.000 1.161 109 F CA -0.586 57.516 58.000 0.171 0.000 1.185 109 F CB 0.002 39.224 39.000 0.371 0.000 1.421 109 F HN 0.959 nan 8.300 nan 0.000 0.576 110 G N 4.603 113.334 108.800 -0.114 0.000 2.754 110 G HA2 -0.121 3.839 3.960 -0.000 0.000 0.228 110 G HA3 -0.121 3.839 3.960 -0.000 0.000 0.228 110 G C -2.287 172.302 174.900 -0.518 0.000 1.016 110 G CA -1.062 43.870 45.100 -0.280 0.000 0.898 110 G HN 0.403 nan 8.290 nan 0.000 0.463 111 P HA -0.039 nan 4.420 nan 0.000 0.258 111 P C -0.910 176.129 177.300 -0.434 0.000 1.172 111 P CA 0.678 63.626 63.100 -0.254 0.000 0.762 111 P CB 0.081 31.716 31.700 -0.108 0.000 0.764 112 Y N 2.520 122.709 120.300 -0.185 0.000 2.330 112 Y HA 0.557 5.107 4.550 -0.000 0.000 0.336 112 Y C 1.461 177.235 175.900 -0.210 0.000 1.036 112 Y CA 0.479 58.273 58.100 -0.511 0.000 1.125 112 Y CB 1.381 39.495 38.460 -0.575 0.000 1.194 112 Y HN 0.828 nan 8.280 nan 0.000 0.469 113 G N 2.386 111.218 108.800 0.054 0.000 2.705 113 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.686 113 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.686 113 G C -1.381 173.558 174.900 0.065 0.000 1.285 113 G CA -1.268 43.930 45.100 0.164 0.000 0.800 113 G HN 0.553 nan 8.290 nan 0.000 0.611 114 D N 0.848 121.259 120.400 0.019 0.000 2.488 114 D HA 0.227 4.867 4.640 -0.000 0.000 0.238 114 D C 1.052 177.331 176.300 -0.036 0.000 1.138 114 D CA 0.583 54.569 54.000 -0.023 0.000 0.873 114 D CB 0.668 41.439 40.800 -0.049 0.000 1.183 114 D HN 0.476 nan 8.370 nan 0.000 0.458 115 E N 1.905 122.039 120.200 -0.109 0.000 2.122 115 E HA 0.099 4.449 4.350 -0.000 0.000 0.288 115 E C -0.147 176.021 176.600 -0.721 0.000 1.260 115 E CA -0.230 55.997 56.400 -0.289 0.000 1.344 115 E CB 0.050 29.634 29.700 -0.193 0.000 1.337 115 E HN 0.450 nan 8.360 nan 0.000 0.484 116 E N -0.094 119.832 120.200 -0.457 0.000 2.343 116 E HA 0.762 5.112 4.350 -0.000 0.000 0.270 116 E C 0.282 176.794 176.600 -0.147 0.000 0.895 116 E CA -1.162 55.017 56.400 -0.368 0.000 0.767 116 E CB 2.212 31.814 29.700 -0.163 0.000 1.248 116 E HN 0.194 nan 8.360 nan 0.000 0.440 117 G N 0.658 109.434 108.800 -0.041 0.000 2.352 117 G HA2 -0.038 3.922 3.960 -0.000 0.000 0.324 117 G HA3 -0.038 3.922 3.960 -0.000 0.000 0.324 117 G C -0.700 174.350 174.900 0.249 0.000 1.249 117 G CA -0.440 44.735 45.100 0.124 0.000 1.053 117 G HN 0.828 nan 8.290 nan 0.000 0.492 118 T N -0.567 114.155 114.554 0.281 0.000 2.817 118 T HA 0.526 4.876 4.350 -0.000 0.000 0.293 118 T C -0.043 174.901 174.700 0.406 0.000 0.964 118 T CA -0.061 62.220 62.100 0.301 0.000 1.085 118 T CB 0.508 69.499 68.868 0.207 0.000 0.921 118 T HN 1.104 nan 8.240 nan 0.000 0.502 119 Y N 5.901 126.315 120.300 0.190 0.000 2.336 119 Y HA 0.506 5.056 4.550 -0.000 0.000 0.331 119 Y C -0.569 175.265 175.900 -0.110 0.000 1.211 119 Y CA -1.254 56.752 58.100 -0.157 0.000 1.346 119 Y CB 0.426 38.772 38.460 -0.191 0.000 1.271 119 Y HN 0.673 nan 8.280 nan 0.000 0.538 120 F N 3.937 123.254 119.950 -1.055 0.000 2.581 120 F HA 0.569 5.096 4.527 0.000 0.000 0.311 120 F C -1.936 173.055 175.800 -1.349 0.000 1.113 120 F CA -1.248 56.165 58.000 -0.978 0.000 0.935 120 F CB 1.402 39.866 39.000 -0.894 0.000 1.232 120 F HN 0.464 nan 8.300 nan 0.000 0.445 121 N N 3.715 121.851 118.700 -0.940 0.000 2.478 121 N HA 0.496 5.236 4.740 -0.000 0.000 0.291 121 N C -2.589 172.678 175.510 -0.405 0.000 1.090 121 N CA -0.617 51.947 53.050 -0.810 0.000 0.911 121 N CB 2.009 40.095 38.487 -0.668 0.000 1.546 121 N HN 0.958 nan 8.380 nan 0.000 0.500 122 L N 4.566 125.590 121.223 -0.331 0.000 2.313 122 L HA 0.706 5.046 4.340 -0.000 0.000 0.273 122 L C -2.670 174.168 176.870 -0.053 0.000 1.028 122 L CA -1.783 52.978 54.840 -0.131 0.000 0.871 122 L CB 1.063 43.071 42.059 -0.084 0.000 1.242 122 L HN 0.511 nan 8.230 nan 0.000 0.434 123 P HA 0.350 nan 4.420 nan 0.000 0.287 123 P C -0.757 176.573 177.300 0.049 0.000 1.294 123 P CA 0.040 63.148 63.100 0.013 0.000 0.776 123 P CB 0.795 32.501 31.700 0.010 0.000 0.889 124 I N 3.020 123.637 120.570 0.078 0.000 2.297 124 I HA 0.178 4.348 4.170 -0.000 0.000 0.291 124 I C 1.504 177.678 176.117 0.096 0.000 1.033 124 I CA -0.029 61.328 61.300 0.094 0.000 1.253 124 I CB 1.258 39.332 38.000 0.124 0.000 1.396 124 I HN 0.440 nan 8.210 nan 0.000 0.476 125 E N 4.942 125.187 120.200 0.074 0.000 2.190 125 E HA -0.038 4.312 4.350 -0.000 0.000 0.191 125 E C 0.195 176.839 176.600 0.073 0.000 0.978 125 E CA 0.473 56.915 56.400 0.071 0.000 0.839 125 E CB 0.473 30.204 29.700 0.051 0.000 0.787 125 E HN 0.645 nan 8.360 nan 0.000 0.473 126 N N -0.649 118.086 118.700 0.059 0.000 2.572 126 N HA 0.411 5.151 4.740 -0.000 0.000 0.287 126 N C -1.103 174.419 175.510 0.020 0.000 1.136 126 N CA 0.384 53.458 53.050 0.039 0.000 0.900 126 N CB 1.794 40.298 38.487 0.028 0.000 1.484 126 N HN 0.220 nan 8.380 nan 0.000 0.526 127 G N 0.766 109.561 108.800 -0.008 0.000 2.361 127 G HA2 0.313 4.273 3.960 -0.000 0.000 0.305 127 G HA3 0.313 4.273 3.960 -0.000 0.000 0.305 127 G C -2.578 172.288 174.900 -0.056 0.000 1.367 127 G CA -0.896 44.190 45.100 -0.024 0.000 0.951 127 G HN 0.433 nan 8.290 nan 0.000 0.615 128 L N 0.181 121.376 121.223 -0.048 0.000 2.410 128 L HA 0.622 4.962 4.340 -0.000 0.000 0.270 128 L C 0.353 177.241 176.870 0.030 0.000 0.983 128 L CA -0.774 54.037 54.840 -0.049 0.000 0.822 128 L CB 1.780 43.780 42.059 -0.099 0.000 1.285 128 L HN 0.608 nan 8.230 nan 0.000 0.409 129 I N 3.682 124.298 120.570 0.077 0.000 2.494 129 I HA 0.038 4.208 4.170 -0.000 0.000 0.289 129 I C 0.892 177.061 176.117 0.086 0.000 1.106 129 I CA 0.268 61.597 61.300 0.048 0.000 1.369 129 I CB 0.929 38.953 38.000 0.039 0.000 1.410 129 I HN 0.333 nan 8.210 nan 0.000 0.523 130 V N 6.378 126.343 119.914 0.084 0.000 3.483 130 V HA 0.464 4.584 4.120 -0.000 0.000 0.301 130 V C 0.596 176.790 176.094 0.166 0.000 1.389 130 V CA 0.590 62.970 62.300 0.133 0.000 1.101 130 V CB 0.163 32.029 31.823 0.072 0.000 0.971 130 V HN 0.900 nan 8.190 nan 0.000 0.434 131 G N -0.845 108.054 108.800 0.166 0.000 2.442 131 G HA2 0.438 4.398 3.960 -0.000 0.000 0.296 131 G HA3 0.438 4.398 3.960 -0.000 0.000 0.296 131 G C -1.669 173.357 174.900 0.211 0.000 1.564 131 G CA -0.586 44.698 45.100 0.307 0.000 0.828 131 G HN -0.039 nan 8.290 nan 0.000 0.571 132 F N 0.434 120.743 119.950 0.598 0.000 2.523 132 F HA 0.844 5.371 4.527 -0.000 0.000 0.329 132 F C 0.517 176.506 175.800 0.315 0.000 1.061 132 F CA -0.679 57.595 58.000 0.457 0.000 0.967 132 F CB 2.743 42.187 39.000 0.741 0.000 1.218 132 F HN 0.510 nan 8.300 nan 0.000 0.480 133 K N 0.652 121.094 120.400 0.070 0.000 2.532 133 K HA 0.814 5.134 4.320 -0.000 0.000 0.265 133 K C -1.056 174.943 176.600 -1.001 0.000 0.948 133 K CA -0.605 55.468 56.287 -0.357 0.000 0.842 133 K CB 2.493 34.778 32.500 -0.358 0.000 1.392 133 K HN 0.881 nan 8.250 nan 0.000 0.436 134 G N 1.824 109.572 108.800 -1.754 0.000 2.342 134 G HA2 0.334 4.294 3.960 -0.000 0.000 0.297 134 G HA3 0.334 4.294 3.960 -0.000 0.000 0.297 134 G C -1.883 172.115 174.900 -1.503 0.000 1.313 134 G CA -0.969 43.210 45.100 -1.536 0.000 0.830 134 G HN 0.494 nan 8.290 nan 0.000 0.506 135 R N -0.292 119.808 120.500 -0.666 0.000 2.561 135 R HA 0.715 5.055 4.340 -0.000 0.000 0.297 135 R C -1.190 175.183 176.300 0.123 0.000 0.969 135 R CA -0.632 55.319 56.100 -0.248 0.000 0.879 135 R CB 2.311 32.519 30.300 -0.153 0.000 1.178 135 R HN 0.440 nan 8.270 nan 0.000 0.445 136 T N 0.739 115.490 114.554 0.329 0.000 2.876 136 T HA 0.555 4.905 4.350 -0.000 0.000 0.289 136 T C 0.094 174.899 174.700 0.175 0.000 1.014 136 T CA -0.443 61.831 62.100 0.290 0.000 0.986 136 T CB 2.029 71.097 68.868 0.335 0.000 1.021 136 T HN 0.784 nan 8.240 nan 0.000 0.458 137 G N 1.114 109.988 108.800 0.123 0.000 2.506 137 G HA2 0.220 4.180 3.960 -0.000 0.000 0.188 137 G HA3 0.220 4.180 3.960 -0.000 0.000 0.188 137 G C 0.116 175.056 174.900 0.068 0.000 1.780 137 G CA -0.047 45.106 45.100 0.088 0.000 0.727 137 G HN 0.568 nan 8.290 nan 0.000 0.784 138 D N -0.471 119.966 120.400 0.061 0.000 2.388 138 D HA 0.299 4.939 4.640 -0.000 0.000 0.208 138 D C 0.846 177.157 176.300 0.019 0.000 1.035 138 D CA 0.283 54.300 54.000 0.029 0.000 0.875 138 D CB 0.939 41.760 40.800 0.035 0.000 0.984 138 D HN 0.006 nan 8.370 nan 0.000 0.508 139 L N -0.386 120.880 121.223 0.071 0.000 2.225 139 L HA 0.433 4.773 4.340 -0.000 0.000 0.257 139 L C -0.581 176.366 176.870 0.127 0.000 1.101 139 L CA -0.899 53.993 54.840 0.088 0.000 1.073 139 L CB -0.252 41.894 42.059 0.144 0.000 1.627 139 L HN -0.173 nan 8.230 nan 0.000 0.518 140 L N 0.823 122.134 121.223 0.148 0.000 2.287 140 L HA 0.330 4.670 4.340 -0.000 0.000 0.280 140 L C 0.520 177.455 176.870 0.108 0.000 1.055 140 L CA 0.252 55.187 54.840 0.158 0.000 0.863 140 L CB -0.146 42.009 42.059 0.160 0.000 1.245 140 L HN 0.433 nan 8.230 nan 0.000 0.432 141 D N 3.003 123.455 120.400 0.087 0.000 2.117 141 D HA 0.095 4.735 4.640 -0.000 0.000 0.197 141 D C 0.432 176.734 176.300 0.002 0.000 0.987 141 D CA 1.800 55.830 54.000 0.050 0.000 0.829 141 D CB 0.231 41.051 40.800 0.033 0.000 0.961 141 D HN 0.633 nan 8.370 nan 0.000 0.460 142 A N -0.752 122.035 122.820 -0.056 0.000 2.609 142 A HA 0.694 5.014 4.320 -0.000 0.000 0.291 142 A C -1.686 175.785 177.584 -0.189 0.000 1.096 142 A CA -0.597 51.369 52.037 -0.119 0.000 0.684 142 A CB 1.326 20.227 19.000 -0.166 0.000 1.282 142 A HN 0.094 nan 8.150 nan 0.000 0.412 143 I N 0.261 120.719 120.570 -0.187 0.000 2.619 143 I HA 0.705 4.875 4.170 -0.000 0.000 0.292 143 I C 0.132 176.172 176.117 -0.130 0.000 1.100 143 I CA -0.214 60.970 61.300 -0.192 0.000 1.043 143 I CB 2.142 40.069 38.000 -0.122 0.000 1.239 143 I HN 0.959 nan 8.210 nan 0.000 0.420 144 G N 6.627 115.315 108.800 -0.186 0.000 2.816 144 G HA2 0.789 4.749 3.960 -0.000 0.000 0.288 144 G HA3 0.789 4.749 3.960 -0.000 0.000 0.288 144 G C -1.559 173.260 174.900 -0.135 0.000 1.334 144 G CA -0.615 44.349 45.100 -0.226 0.000 0.978 144 G HN 0.544 nan 8.290 nan 0.000 0.493 145 I N -0.253 120.182 120.570 -0.224 0.000 2.802 145 I HA 0.322 4.492 4.170 -0.000 0.000 0.298 145 I C -1.142 174.782 176.117 -0.321 0.000 1.176 145 I CA -0.954 60.193 61.300 -0.255 0.000 1.025 145 I CB 2.815 40.785 38.000 -0.051 0.000 1.243 145 I HN 0.393 nan 8.210 nan 0.000 0.424 146 H N 6.405 125.424 119.070 -0.085 0.000 2.457 146 H HA 0.627 5.183 4.556 -0.000 0.000 0.335 146 H C -0.863 174.437 175.328 -0.047 0.000 1.115 146 H CA -0.374 55.640 56.048 -0.056 0.000 1.219 146 H CB 1.925 31.662 29.762 -0.042 0.000 1.471 146 H HN 0.364 nan 8.280 nan 0.000 0.491 147 M N 1.412 121.066 119.600 0.090 0.000 2.644 147 M HA 0.472 4.952 4.480 -0.000 0.000 0.304 147 M C -0.481 175.833 176.300 0.024 0.000 1.215 147 M CA -0.715 54.612 55.300 0.046 0.000 0.871 147 M CB 2.572 35.194 32.600 0.038 0.000 1.740 147 M HN 0.689 nan 8.290 nan 0.000 0.464 148 S N 0.591 116.295 115.700 0.007 0.000 2.615 148 S HA 0.677 5.147 4.470 -0.000 0.000 0.268 148 S C -1.343 173.244 174.600 -0.023 0.000 1.146 148 S CA -1.192 57.002 58.200 -0.010 0.000 0.818 148 S CB 1.028 64.217 63.200 -0.018 0.000 1.111 148 S HN 0.458 nan 8.310 nan 0.000 0.465 149 L N 0.000 121.206 121.223 -0.028 0.000 2.949 149 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 149 L CA 0.000 54.817 54.840 -0.039 0.000 0.813 149 L CB 0.000 42.042 42.059 -0.029 0.000 0.961 149 L HN 0.000 nan 8.230 nan 0.000 0.502