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_B 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 63.145 63.200 -0.091 0.000 0.593 3 Q N 0.229 119.972 119.800 -0.094 0.000 2.333 3 Q HA 0.864 5.204 4.340 0.000 0.000 0.266 3 Q C -0.906 175.030 176.000 -0.106 0.000 1.053 3 Q CA -0.933 54.809 55.803 -0.101 0.000 0.890 3 Q CB 2.014 30.711 28.738 -0.069 0.000 1.337 3 Q HN 0.737 nan 8.270 nan 0.000 0.474 4 T N 0.028 114.519 114.554 -0.106 0.000 2.952 4 T HA 0.377 4.727 4.350 0.000 0.000 0.305 4 T C -0.593 174.104 174.700 -0.005 0.000 1.064 4 T CA -0.753 61.302 62.100 -0.076 0.000 1.008 4 T CB 0.856 69.643 68.868 -0.135 0.000 1.078 4 T HN 0.600 nan 8.240 nan 0.000 0.459 5 I N 4.583 125.158 120.570 0.007 0.000 2.943 5 I HA 0.014 4.184 4.170 0.000 0.000 0.296 5 I C 0.580 176.735 176.117 0.063 0.000 1.220 5 I CA 0.853 62.165 61.300 0.020 0.000 1.409 5 I CB 0.368 38.375 38.000 0.011 0.000 1.374 5 I HN 0.596 nan 8.210 nan 0.000 0.545 6 T N 6.512 121.097 114.554 0.052 0.000 2.771 6 T HA 0.472 4.822 4.350 0.000 0.000 0.281 6 T C -0.234 174.415 174.700 -0.084 0.000 0.982 6 T CA -0.401 61.720 62.100 0.035 0.000 0.978 6 T CB 1.962 70.872 68.868 0.070 0.000 0.930 6 T HN 0.230 nan 8.240 nan 0.000 0.447 7 V N 2.814 122.644 119.914 -0.139 0.000 2.769 7 V HA 0.818 4.938 4.120 0.000 0.000 0.312 7 V C 0.821 176.642 176.094 -0.455 0.000 1.061 7 V CA 0.827 63.011 62.300 -0.193 0.000 0.931 7 V CB 1.459 33.257 31.823 -0.041 0.000 1.010 7 V HN 1.203 nan 8.190 nan 0.000 0.433 8 G N 3.722 112.099 108.800 -0.704 0.000 2.531 8 G HA2 -0.110 3.850 3.960 0.000 0.000 0.274 8 G HA3 -0.110 3.850 3.960 0.000 0.000 0.274 8 G C 0.174 174.448 174.900 -1.043 0.000 1.159 8 G CA 0.229 44.466 45.100 -1.438 0.000 0.969 8 G HN 1.958 nan 8.290 nan 0.000 0.554 9 S N -1.288 113.746 115.700 -1.111 0.000 3.779 9 S HA -0.022 4.448 4.470 0.000 0.000 0.723 9 S C -0.434 173.776 174.600 -0.651 0.000 0.503 9 S CA 0.448 58.277 58.200 -0.618 0.000 1.267 9 S CB -1.367 61.559 63.200 -0.457 0.000 0.661 9 S HN 0.972 nan 8.310 nan 0.000 0.918 10 W N 1.654 122.698 121.300 -0.426 0.000 2.365 10 W HA 0.585 5.245 4.660 0.000 0.000 0.316 10 W C 0.915 177.207 176.519 -0.379 0.000 1.164 10 W CA 0.823 57.859 57.345 -0.515 0.000 1.204 10 W CB 1.269 30.058 29.460 -1.119 0.000 1.213 10 W HN 1.092 nan 8.180 nan 0.000 0.539 11 G N 0.990 109.760 108.800 -0.049 0.000 2.331 11 G HA2 0.233 4.193 3.960 0.000 0.000 0.479 11 G HA3 0.233 4.193 3.960 0.000 0.000 0.479 11 G C -0.665 174.218 174.900 -0.029 0.000 1.262 11 G CA -0.573 44.513 45.100 -0.023 0.000 1.029 11 G HN 0.735 nan 8.290 nan 0.000 0.487 12 G N -0.971 107.823 108.800 -0.010 0.000 2.552 12 G HA2 0.766 4.726 3.960 0.000 0.000 0.318 12 G HA3 0.766 4.726 3.960 0.000 0.000 0.318 12 G C -1.198 173.683 174.900 -0.032 0.000 1.240 12 G CA -0.327 44.767 45.100 -0.010 0.000 1.002 12 G HN 0.657 nan 8.290 nan 0.000 0.493 13 P HA 0.132 nan 4.420 nan 0.000 0.257 13 P C 1.054 178.346 177.300 -0.013 0.000 1.281 13 P CA 0.108 63.188 63.100 -0.034 0.000 0.826 13 P CB 0.344 32.026 31.700 -0.030 0.000 1.237 14 G N 0.307 109.111 108.800 0.007 0.000 2.583 14 G HA2 0.377 4.337 3.960 0.000 0.000 0.275 14 G HA3 0.377 4.337 3.960 0.000 0.000 0.275 14 G C 0.512 175.429 174.900 0.029 0.000 1.342 14 G CA 0.308 45.423 45.100 0.025 0.000 1.030 14 G HN 0.425 nan 8.290 nan 0.000 0.520 15 G N -0.943 107.884 108.800 0.046 0.000 2.726 15 G HA2 -0.265 3.695 3.960 0.000 0.000 0.261 15 G HA3 -0.265 3.695 3.960 0.000 0.000 0.261 15 G C -0.048 174.886 174.900 0.057 0.000 1.352 15 G CA 0.271 45.408 45.100 0.062 0.000 0.906 15 G HN 0.933 nan 8.290 nan 0.000 0.566 16 N N 0.231 118.985 118.700 0.090 0.000 2.430 16 N HA 0.543 5.283 4.740 0.000 0.000 0.292 16 N C 0.702 176.278 175.510 0.110 0.000 1.051 16 N CA -0.183 52.922 53.050 0.092 0.000 0.917 16 N CB 1.302 39.859 38.487 0.116 0.000 1.164 16 N HN 0.891 nan 8.380 nan 0.000 0.484 17 G N 1.362 110.187 108.800 0.041 0.000 2.634 17 G HA2 0.319 4.279 3.960 0.000 0.000 0.255 17 G HA3 0.319 4.279 3.960 0.000 0.000 0.255 17 G C -0.933 174.026 174.900 0.099 0.000 1.205 17 G CA -0.417 44.656 45.100 -0.045 0.000 0.884 17 G HN 0.686 nan 8.290 nan 0.000 0.549 18 W N 0.034 121.307 121.300 -0.045 0.000 3.419 18 W HA 0.553 5.213 4.660 0.000 0.000 0.298 18 W C -2.318 174.209 176.519 0.013 0.000 1.260 18 W CA -1.103 56.224 57.345 -0.029 0.000 1.199 18 W CB 1.553 30.910 29.460 -0.171 0.000 1.349 18 W HN 0.479 nan 8.180 nan 0.000 0.557 19 D N 1.374 122.027 120.400 0.422 0.000 2.602 19 D HA 0.213 4.853 4.640 0.000 0.000 0.245 19 D C 0.167 176.795 176.300 0.546 0.000 1.325 19 D CA -0.235 53.992 54.000 0.378 0.000 0.952 19 D CB 1.726 42.657 40.800 0.218 0.000 1.317 19 D HN 0.488 nan 8.370 nan 0.000 0.577 20 E N 1.737 122.387 120.200 0.749 0.000 2.358 20 E HA 0.244 4.594 4.350 0.000 0.000 0.195 20 E C 1.095 178.013 176.600 0.531 0.000 1.010 20 E CA 0.494 57.309 56.400 0.692 0.000 0.856 20 E CB 0.184 30.403 29.700 0.865 0.000 0.795 20 E HN 0.742 nan 8.360 nan 0.000 0.504 21 G N 0.512 109.545 108.800 0.388 0.000 2.627 21 G HA2 -0.201 3.759 3.960 0.000 0.000 0.214 21 G HA3 -0.201 3.759 3.960 0.000 0.000 0.214 21 G C -0.433 174.351 174.900 -0.193 0.000 1.331 21 G CA -0.431 44.669 45.100 -0.001 0.000 0.891 21 G HN 0.130 nan 8.290 nan 0.000 0.539 22 S N -0.230 115.139 115.700 -0.552 0.000 2.525 22 S HA 0.865 5.335 4.470 0.000 0.000 0.290 22 S C -0.799 173.300 174.600 -0.834 0.000 1.152 22 S CA -0.242 57.663 58.200 -0.491 0.000 1.072 22 S CB 1.398 64.359 63.200 -0.399 0.000 1.027 22 S HN 0.587 nan 8.310 nan 0.000 0.500 23 Y N -0.219 119.919 120.300 -0.270 0.000 3.068 23 Y HA 0.370 4.921 4.550 0.000 0.000 0.302 23 Y C 1.727 177.576 175.900 -0.087 0.000 1.610 23 Y CA -0.931 57.036 58.100 -0.222 0.000 1.078 23 Y CB 0.307 38.593 38.460 -0.290 0.000 1.418 23 Y HN 0.514 nan 8.280 nan 0.000 0.525 24 T N -0.535 114.119 114.554 0.166 0.000 3.044 24 T HA 0.432 4.782 4.350 0.000 0.000 0.255 24 T C 0.348 175.176 174.700 0.213 0.000 1.073 24 T CA 0.930 63.115 62.100 0.141 0.000 1.125 24 T CB 0.048 69.004 68.868 0.147 0.000 0.908 24 T HN 0.868 nan 8.240 nan 0.000 0.480 25 G N 0.143 109.104 108.800 0.269 0.000 2.340 25 G HA2 0.550 4.510 3.960 0.000 0.000 0.299 25 G HA3 0.550 4.510 3.960 0.000 0.000 0.299 25 G C -2.148 172.947 174.900 0.325 0.000 1.291 25 G CA -0.966 44.336 45.100 0.335 0.000 0.841 25 G HN 0.194 nan 8.290 nan 0.000 0.500 26 I N 0.310 121.070 120.570 0.316 0.000 2.465 26 I HA 0.475 4.645 4.170 0.000 0.000 0.291 26 I C 0.959 177.103 176.117 0.044 0.000 1.014 26 I CA -0.759 60.666 61.300 0.210 0.000 1.093 26 I CB 2.513 40.693 38.000 0.299 0.000 1.267 26 I HN 0.602 nan 8.210 nan 0.000 0.431 27 R N 2.630 123.044 120.500 -0.144 0.000 2.140 27 R HA 0.257 4.597 4.340 0.000 0.000 0.200 27 R C 0.255 176.462 176.300 -0.155 0.000 1.069 27 R CA 0.167 56.162 56.100 -0.175 0.000 1.088 27 R CB 0.619 30.742 30.300 -0.294 0.000 1.012 27 R HN 0.556 nan 8.270 nan 0.000 0.500 28 Q N 0.479 120.131 119.800 -0.246 0.000 2.379 28 Q HA 0.484 4.824 4.340 0.000 0.000 0.278 28 Q C -1.689 174.059 176.000 -0.420 0.000 1.068 28 Q CA -0.535 55.093 55.803 -0.292 0.000 0.816 28 Q CB 2.299 30.886 28.738 -0.253 0.000 1.387 28 Q HN 0.047 nan 8.270 nan 0.000 0.413 29 I N 2.265 122.534 120.570 -0.502 0.000 2.465 29 I HA 0.390 4.561 4.170 0.000 0.000 0.291 29 I C -0.870 174.885 176.117 -0.603 0.000 1.014 29 I CA -0.605 60.293 61.300 -0.671 0.000 1.093 29 I CB 2.193 39.688 38.000 -0.843 0.000 1.267 29 I HN 0.574 nan 8.210 nan 0.000 0.431 30 E N 6.769 126.598 120.200 -0.618 0.000 2.199 30 E HA 0.640 4.990 4.350 0.000 0.000 0.265 30 E C -1.496 174.845 176.600 -0.432 0.000 0.882 30 E CA -0.739 55.396 56.400 -0.441 0.000 0.759 30 E CB 2.537 32.031 29.700 -0.343 0.000 1.148 30 E HN 0.379 nan 8.360 nan 0.000 0.412 31 L N -0.259 120.802 121.223 -0.270 0.000 2.424 31 L HA 0.719 5.059 4.340 0.000 0.000 0.258 31 L C -0.486 176.411 176.870 0.044 0.000 0.995 31 L CA -0.834 53.953 54.840 -0.088 0.000 0.821 31 L CB 1.867 43.941 42.059 0.024 0.000 1.383 31 L HN 0.401 nan 8.230 nan 0.000 0.410 32 S N 0.445 116.236 115.700 0.152 0.000 2.578 32 S HA 0.933 5.403 4.470 0.000 0.000 0.301 32 S C -0.836 174.018 174.600 0.424 0.000 1.091 32 S CA -0.380 57.948 58.200 0.213 0.000 1.032 32 S CB 1.369 64.653 63.200 0.140 0.000 1.064 32 S HN 1.281 nan 8.310 nan 0.000 0.508 33 Y N -0.661 119.817 120.300 0.297 0.000 2.689 33 Y HA 0.842 5.392 4.550 0.000 0.000 0.333 33 Y C -0.446 175.394 175.900 -0.100 0.000 1.208 33 Y CA -0.990 57.268 58.100 0.263 0.000 1.055 33 Y CB 0.942 39.535 38.460 0.221 0.000 1.304 33 Y HN 0.887 nan 8.280 nan 0.000 0.455 34 K N 0.294 120.518 120.400 -0.293 0.000 2.475 34 K HA 0.307 4.627 4.320 0.000 0.000 0.304 34 K C 0.266 176.747 176.600 -0.197 0.000 2.145 34 K CA 0.656 56.621 56.287 -0.536 0.000 1.121 34 K CB -0.316 31.391 32.500 -1.321 0.000 3.238 34 K HN 0.641 nan 8.250 nan 0.000 0.873 35 E N 0.498 120.536 120.200 -0.269 0.000 2.442 35 E HA 0.404 4.754 4.350 0.000 0.000 0.195 35 E C -0.510 175.909 176.600 -0.302 0.000 1.030 35 E CA 0.527 56.814 56.400 -0.188 0.000 0.869 35 E CB 1.226 30.884 29.700 -0.071 0.000 0.857 35 E HN 0.381 nan 8.360 nan 0.000 0.505 36 A N -0.287 122.440 122.820 -0.156 0.000 2.529 36 A HA 0.535 4.855 4.320 0.000 0.000 0.296 36 A C -1.456 176.279 177.584 0.251 0.000 1.205 36 A CA -0.762 51.253 52.037 -0.037 0.000 0.671 36 A CB 0.909 19.780 19.000 -0.215 0.000 1.301 36 A HN -0.018 nan 8.150 nan 0.000 0.450 37 I N 1.472 122.197 120.570 0.258 0.000 2.365 37 I HA 0.424 4.594 4.170 0.000 0.000 0.291 37 I C 1.169 177.472 176.117 0.311 0.000 1.004 37 I CA 0.628 62.130 61.300 0.337 0.000 1.311 37 I CB 0.514 38.681 38.000 0.279 0.000 1.401 37 I HN 0.869 nan 8.210 nan 0.000 0.491 38 G N 5.039 114.025 108.800 0.310 0.000 2.598 38 G HA2 0.069 4.029 3.960 0.000 0.000 0.225 38 G HA3 0.069 4.029 3.960 0.000 0.000 0.225 38 G C 0.219 175.188 174.900 0.115 0.000 1.631 38 G CA 0.062 45.214 45.100 0.086 0.000 0.821 38 G HN 0.535 nan 8.290 nan 0.000 0.610 39 S N -0.119 115.638 115.700 0.095 0.000 2.580 39 S HA 0.559 5.029 4.470 0.000 0.000 0.274 39 S C -1.268 173.441 174.600 0.180 0.000 1.329 39 S CA -0.045 58.206 58.200 0.086 0.000 1.036 39 S CB 1.163 64.365 63.200 0.003 0.000 0.919 39 S HN 0.334 nan 8.310 nan 0.000 0.515 40 F N 2.317 122.249 119.950 -0.030 0.000 3.152 40 F HA 0.390 4.917 4.527 0.000 0.000 0.367 40 F C -0.653 175.056 175.800 -0.151 0.000 1.272 40 F CA -0.246 57.722 58.000 -0.053 0.000 1.172 40 F CB 0.688 39.731 39.000 0.072 0.000 1.552 40 F HN 0.596 nan 8.300 nan 0.000 0.616 41 S N 4.614 119.975 115.700 -0.564 0.000 2.548 41 S HA 0.901 5.371 4.470 0.000 0.000 0.286 41 S C -1.283 172.896 174.600 -0.702 0.000 1.098 41 S CA -0.724 57.159 58.200 -0.529 0.000 0.930 41 S CB 1.821 64.757 63.200 -0.439 0.000 1.070 41 S HN 1.129 nan 8.310 nan 0.000 0.480 42 V N 1.426 120.959 119.914 -0.635 0.000 2.962 42 V HA 0.708 4.828 4.120 0.000 0.000 0.313 42 V C -1.565 174.086 176.094 -0.737 0.000 1.099 42 V CA -1.269 60.580 62.300 -0.751 0.000 0.971 42 V CB 1.684 32.981 31.823 -0.876 0.000 1.028 42 V HN 0.999 nan 8.190 nan 0.000 0.430 43 I N 5.808 126.000 120.570 -0.631 0.000 2.328 43 I HA 0.430 4.600 4.170 0.000 0.000 0.287 43 I C -0.743 175.088 176.117 -0.477 0.000 1.012 43 I CA -0.339 60.676 61.300 -0.474 0.000 1.195 43 I CB 0.976 38.784 38.000 -0.320 0.000 1.350 43 I HN 0.646 nan 8.210 nan 0.000 0.464 44 Y N 3.461 123.644 120.300 -0.196 0.000 2.344 44 Y HA 0.286 4.836 4.550 0.000 0.000 0.330 44 Y C 0.343 176.154 175.900 -0.148 0.000 1.330 44 Y CA -0.645 57.345 58.100 -0.183 0.000 1.479 44 Y CB 0.519 38.731 38.460 -0.413 0.000 1.428 44 Y HN 0.459 nan 8.280 nan 0.000 0.544 45 D N 0.462 120.898 120.400 0.059 0.000 2.344 45 D HA 0.324 4.964 4.640 0.000 0.000 0.239 45 D C -1.729 174.634 176.300 0.106 0.000 1.064 45 D CA -0.467 53.478 54.000 -0.092 0.000 0.829 45 D CB 0.826 41.350 40.800 -0.460 0.000 1.129 45 D HN 0.329 nan 8.370 nan 0.000 0.506 46 L N 4.497 125.798 121.223 0.132 0.000 2.321 46 L HA 0.456 4.796 4.340 0.000 0.000 0.272 46 L C -0.472 176.447 176.870 0.082 0.000 1.050 46 L CA -0.102 54.805 54.840 0.112 0.000 0.893 46 L CB -0.669 41.431 42.059 0.068 0.000 1.272 46 L HN 0.676 nan 8.230 nan 0.000 0.435 47 N N 3.620 122.371 118.700 0.086 0.000 2.758 47 N HA -0.192 4.548 4.740 0.000 0.000 0.248 47 N C 0.940 176.512 175.510 0.103 0.000 1.076 47 N CA 0.710 53.810 53.050 0.083 0.000 0.696 47 N CB -1.135 37.380 38.487 0.047 0.000 0.979 47 N HN 1.067 nan 8.380 nan 0.000 0.550 48 G N -1.241 107.642 108.800 0.138 0.000 2.399 48 G HA2 -0.282 3.679 3.960 0.000 0.000 0.216 48 G HA3 -0.282 3.679 3.960 0.000 0.000 0.216 48 G C -0.308 174.648 174.900 0.093 0.000 1.096 48 G CA 0.240 45.427 45.100 0.145 0.000 0.650 48 G HN 0.468 nan 8.290 nan 0.000 0.512 49 D N 3.662 124.108 120.400 0.077 0.000 2.210 49 D HA 0.531 5.171 4.640 0.000 0.000 0.249 49 D C -1.909 174.425 176.300 0.056 0.000 1.078 49 D CA -1.108 52.931 54.000 0.065 0.000 0.875 49 D CB 1.851 42.704 40.800 0.088 0.000 1.175 49 D HN 0.199 nan 8.370 nan 0.000 0.440 50 P HA 0.077 nan 4.420 nan 0.000 0.271 50 P C -1.078 176.269 177.300 0.078 0.000 1.216 50 P CA -0.199 62.888 63.100 -0.021 0.000 0.771 50 P CB 0.367 32.022 31.700 -0.074 0.000 0.864 51 F N 3.196 123.109 119.950 -0.062 0.000 2.499 51 F HA 0.281 4.808 4.527 0.000 0.000 0.333 51 F C 0.032 175.778 175.800 -0.089 0.000 1.138 51 F CA -0.468 57.517 58.000 -0.025 0.000 0.945 51 F CB 1.387 40.429 39.000 0.072 0.000 1.181 51 F HN 0.250 nan 8.300 nan 0.000 0.435 52 S N 4.175 119.625 115.700 -0.417 0.000 2.474 52 S HA 0.644 5.114 4.470 0.000 0.000 0.276 52 S C 0.410 174.844 174.600 -0.277 0.000 1.227 52 S CA -0.356 57.646 58.200 -0.331 0.000 1.050 52 S CB 0.949 63.952 63.200 -0.329 0.000 0.939 52 S HN 0.921 nan 8.310 nan 0.000 0.490 53 G N 2.496 111.232 108.800 -0.107 0.000 2.563 53 G HA2 0.553 4.513 3.960 0.000 0.000 0.283 53 G HA3 0.553 4.513 3.960 0.000 0.000 0.283 53 G C -2.818 172.023 174.900 -0.099 0.000 1.309 53 G CA -2.051 43.104 45.100 0.091 0.000 1.022 53 G HN 0.571 nan 8.290 nan 0.000 0.501 54 P HA 0.070 nan 4.420 nan 0.000 0.263 54 P C -0.398 176.493 177.300 -0.682 0.000 1.175 54 P CA 0.233 63.159 63.100 -0.289 0.000 0.761 54 P CB 0.400 32.010 31.700 -0.150 0.000 0.794 55 K N 3.148 123.212 120.400 -0.560 0.000 2.276 55 K HA 0.167 4.487 4.320 0.000 0.000 0.285 55 K C 0.041 176.254 176.600 -0.646 0.000 1.062 55 K CA -0.101 55.861 56.287 -0.543 0.000 0.918 55 K CB 0.463 32.779 32.500 -0.306 0.000 1.055 55 K HN 0.540 nan 8.250 nan 0.000 0.477 56 H N 1.786 120.667 119.070 -0.315 0.000 2.369 56 H HA 0.089 4.645 4.556 0.000 0.000 0.228 56 H C 0.342 175.571 175.328 -0.165 0.000 1.548 56 H CA -0.369 55.477 56.048 -0.337 0.000 1.275 56 H CB -0.122 29.232 29.762 -0.679 0.000 1.549 56 H HN 0.499 nan 8.280 nan 0.000 0.542 57 T N -0.719 113.792 114.554 -0.071 0.000 2.904 57 T HA 0.433 4.783 4.350 0.000 0.000 0.290 57 T C 0.779 175.463 174.700 -0.028 0.000 1.018 57 T CA -0.806 61.263 62.100 -0.051 0.000 1.075 57 T CB 1.878 70.698 68.868 -0.080 0.000 0.986 57 T HN 0.382 nan 8.240 nan 0.000 0.523 58 S N 0.912 116.587 115.700 -0.042 0.000 2.607 58 S HA 0.448 4.918 4.470 0.000 0.000 0.303 58 S C 0.663 175.211 174.600 -0.086 0.000 1.086 58 S CA -1.132 57.032 58.200 -0.061 0.000 0.995 58 S CB 1.824 64.964 63.200 -0.099 0.000 1.084 58 S HN 0.799 nan 8.310 nan 0.000 0.507 59 K N 0.531 120.885 120.400 -0.076 0.000 2.228 59 K HA 0.164 4.484 4.320 0.000 0.000 0.202 59 K C 0.159 176.704 176.600 -0.091 0.000 1.051 59 K CA 0.126 56.374 56.287 -0.064 0.000 0.960 59 K CB -0.435 32.042 32.500 -0.038 0.000 0.743 59 K HN 0.396 nan 8.250 nan 0.000 0.458 60 L N 4.041 125.161 121.223 -0.173 0.000 2.678 60 L HA -0.045 4.295 4.340 0.000 0.000 0.285 60 L C -1.796 175.011 176.870 -0.105 0.000 1.233 60 L CA -0.231 54.476 54.840 -0.220 0.000 0.920 60 L CB -0.560 41.102 42.059 -0.661 0.000 1.176 60 L HN 0.083 nan 8.230 nan 0.000 0.495 61 P HA 0.031 nan 4.420 nan 0.000 0.244 61 P C -0.642 176.835 177.300 0.295 0.000 1.723 61 P CA 0.006 63.185 63.100 0.131 0.000 1.110 61 P CB -0.133 31.625 31.700 0.098 0.000 1.972 62 Y N 0.878 121.161 120.300 -0.028 0.000 2.458 62 Y HA 0.437 4.987 4.550 0.000 0.000 0.322 62 Y C 1.443 177.259 175.900 -0.141 0.000 1.259 62 Y CA -1.692 56.362 58.100 -0.077 0.000 1.302 62 Y CB 0.319 38.750 38.460 -0.048 0.000 1.314 62 Y HN 0.051 nan 8.280 nan 0.000 0.509 63 K N 1.385 121.677 120.400 -0.179 0.000 2.339 63 K HA 0.350 4.671 4.320 0.000 0.000 0.286 63 K C -0.453 176.051 176.600 -0.160 0.000 1.050 63 K CA -0.455 55.685 56.287 -0.246 0.000 0.956 63 K CB -0.740 31.477 32.500 -0.471 0.000 0.990 63 K HN 0.750 nan 8.250 nan 0.000 0.475 64 N N -0.365 118.317 118.700 -0.030 0.000 2.476 64 N HA 0.634 5.374 4.740 0.000 0.000 0.275 64 N C -0.919 174.630 175.510 0.066 0.000 1.190 64 N CA -0.414 52.649 53.050 0.021 0.000 0.977 64 N CB 1.998 40.481 38.487 -0.008 0.000 1.200 64 N HN 0.529 nan 8.380 nan 0.000 0.515 65 V N -0.303 119.631 119.914 0.033 0.000 3.000 65 V HA 0.411 4.531 4.120 0.000 0.000 0.300 65 V C -1.695 174.341 176.094 -0.097 0.000 1.251 65 V CA -0.752 61.563 62.300 0.025 0.000 0.972 65 V CB 1.686 33.574 31.823 0.109 0.000 1.065 65 V HN 0.544 nan 8.190 nan 0.000 0.431 66 K N 5.835 126.186 120.400 -0.082 0.000 2.182 66 K HA 0.667 4.987 4.320 0.000 0.000 0.262 66 K C -1.047 175.453 176.600 -0.166 0.000 0.957 66 K CA -0.583 55.612 56.287 -0.154 0.000 0.842 66 K CB 2.053 34.484 32.500 -0.114 0.000 1.099 66 K HN 0.657 nan 8.250 nan 0.000 0.438 67 I N 3.251 123.630 120.570 -0.320 0.000 2.359 67 I HA 0.138 4.308 4.170 0.000 0.000 0.284 67 I C -0.394 175.499 176.117 -0.373 0.000 1.018 67 I CA -0.414 60.611 61.300 -0.458 0.000 1.173 67 I CB 1.294 38.768 38.000 -0.877 0.000 1.326 67 I HN 0.438 nan 8.210 nan 0.000 0.462 68 E N 6.620 126.722 120.200 -0.163 0.000 2.081 68 E HA 0.343 4.693 4.350 0.000 0.000 0.281 68 E C -0.871 175.721 176.600 -0.014 0.000 0.986 68 E CA -0.767 55.580 56.400 -0.089 0.000 0.796 68 E CB 1.450 31.139 29.700 -0.017 0.000 1.085 68 E HN 0.324 nan 8.360 nan 0.000 0.398 69 L N 2.624 123.834 121.223 -0.022 0.000 2.349 69 L HA 0.161 4.501 4.340 0.000 0.000 0.275 69 L C 1.081 178.037 176.870 0.144 0.000 1.115 69 L CA 0.064 54.956 54.840 0.086 0.000 0.820 69 L CB 0.247 42.370 42.059 0.107 0.000 1.135 69 L HN 0.580 nan 8.230 nan 0.000 0.445 70 K N 4.552 125.040 120.400 0.147 0.000 2.449 70 K HA 0.034 4.354 4.320 0.000 0.000 0.237 70 K C -0.140 176.568 176.600 0.180 0.000 1.265 70 K CA -0.153 56.216 56.287 0.137 0.000 1.193 70 K CB -1.347 31.207 32.500 0.090 0.000 1.515 70 K HN 0.435 nan 8.250 nan 0.000 0.259 71 F N 2.697 122.691 119.950 0.073 0.000 2.553 71 F HA 0.257 4.784 4.527 0.000 0.000 0.356 71 F C -0.858 174.994 175.800 0.086 0.000 1.142 71 F CA -1.590 56.469 58.000 0.099 0.000 1.322 71 F CB 1.410 40.464 39.000 0.090 0.000 1.126 71 F HN 0.322 nan 8.300 nan 0.000 0.599 72 P HA 0.117 nan 4.420 nan 0.000 0.269 72 P C -0.122 177.007 177.300 -0.286 0.000 1.478 72 P CA 0.210 62.616 63.100 -1.156 0.000 1.045 72 P CB 0.291 31.022 31.700 -1.615 0.000 1.512 73 D N 0.441 120.785 120.400 -0.094 0.000 2.234 73 D HA -0.034 4.607 4.640 0.000 0.000 0.205 73 D C 0.630 176.932 176.300 0.004 0.000 0.962 73 D CA 0.895 54.892 54.000 -0.006 0.000 0.855 73 D CB 0.784 41.578 40.800 -0.009 0.000 0.951 73 D HN 0.436 nan 8.370 nan 0.000 0.500 74 E N 0.098 120.312 120.200 0.024 0.000 2.199 74 E HA 0.415 4.765 4.350 0.000 0.000 0.269 74 E C -1.258 175.393 176.600 0.086 0.000 0.899 74 E CA -0.631 55.730 56.400 -0.064 0.000 0.772 74 E CB 1.213 30.920 29.700 0.012 0.000 1.155 74 E HN -0.102 nan 8.360 nan 0.000 0.408 75 F N 1.208 121.229 119.950 0.120 0.000 2.654 75 F HA 0.419 4.946 4.527 0.000 0.000 0.308 75 F C -1.512 174.386 175.800 0.164 0.000 1.108 75 F CA -1.577 56.514 58.000 0.152 0.000 0.957 75 F CB 0.393 39.474 39.000 0.135 0.000 1.309 75 F HN 0.177 nan 8.300 nan 0.000 0.446 76 L N 2.223 123.706 121.223 0.433 0.000 2.540 76 L HA 0.089 4.429 4.340 0.000 0.000 0.276 76 L C 1.166 178.272 176.870 0.393 0.000 1.212 76 L CA 0.647 55.709 54.840 0.369 0.000 0.893 76 L CB 0.061 42.357 42.059 0.395 0.000 1.138 76 L HN 0.993 nan 8.230 nan 0.000 0.491 77 E N 0.594 120.955 120.200 0.269 0.000 2.601 77 E HA 0.200 4.550 4.350 0.000 0.000 0.219 77 E C 0.050 176.751 176.600 0.168 0.000 0.964 77 E CA -0.139 56.406 56.400 0.242 0.000 1.050 77 E CB 0.753 30.550 29.700 0.162 0.000 1.068 77 E HN 0.387 nan 8.360 nan 0.000 0.496 78 S N 0.117 115.915 115.700 0.164 0.000 2.543 78 S HA 0.472 4.942 4.470 0.000 0.000 0.273 78 S C -1.724 172.922 174.600 0.077 0.000 1.152 78 S CA -0.606 57.647 58.200 0.088 0.000 0.910 78 S CB 1.983 65.209 63.200 0.044 0.000 1.105 78 S HN 0.065 nan 8.310 nan 0.000 0.465 79 V N 4.118 124.013 119.914 -0.032 0.000 2.525 79 V HA 0.831 4.952 4.120 0.000 0.000 0.299 79 V C -0.224 175.635 176.094 -0.391 0.000 1.034 79 V CA -0.339 61.877 62.300 -0.139 0.000 0.863 79 V CB 1.467 33.303 31.823 0.021 0.000 0.999 79 V HN 1.063 nan 8.190 nan 0.000 0.423 80 S N 2.870 118.209 115.700 -0.600 0.000 2.651 80 S HA 1.048 5.518 4.470 0.000 0.000 0.279 80 S C -0.314 173.554 174.600 -1.221 0.000 1.148 80 S CA -0.163 57.403 58.200 -1.056 0.000 0.837 80 S CB 2.499 65.288 63.200 -0.686 0.000 1.138 80 S HN 1.644 nan 8.310 nan 0.000 0.478 81 G N -0.495 107.271 108.800 -1.724 0.000 2.321 81 G HA2 0.484 4.444 3.960 0.000 0.000 0.296 81 G HA3 0.484 4.444 3.960 0.000 0.000 0.296 81 G C -2.601 171.794 174.900 -0.842 0.000 1.287 81 G CA -0.709 43.815 45.100 -0.960 0.000 0.846 81 G HN 0.629 nan 8.290 nan 0.000 0.508 82 Y N -0.677 119.625 120.300 0.003 0.000 2.485 82 Y HA 0.776 5.326 4.550 0.000 0.000 0.345 82 Y C 0.467 176.501 175.900 0.224 0.000 0.998 82 Y CA -0.537 57.653 58.100 0.150 0.000 1.059 82 Y CB 2.853 41.373 38.460 0.101 0.000 1.234 82 Y HN 0.580 nan 8.280 nan 0.000 0.461 83 T N 1.323 116.111 114.554 0.389 0.000 2.886 83 T HA 0.813 5.163 4.350 0.000 0.000 0.292 83 T C -0.695 174.131 174.700 0.210 0.000 1.012 83 T CA -0.377 61.879 62.100 0.260 0.000 0.982 83 T CB 0.878 69.873 68.868 0.211 0.000 1.018 83 T HN 0.991 nan 8.240 nan 0.000 0.451 84 G N 4.336 113.230 108.800 0.157 0.000 2.579 84 G HA2 0.595 4.555 3.960 0.000 0.000 0.292 84 G HA3 0.595 4.555 3.960 0.000 0.000 0.292 84 G C -3.396 171.584 174.900 0.134 0.000 1.484 84 G CA -0.949 44.232 45.100 0.136 0.000 0.813 84 G HN 0.561 nan 8.290 nan 0.000 0.515 85 P HA 0.280 nan 4.420 nan 0.000 0.271 85 P C -0.999 176.461 177.300 0.267 0.000 1.233 85 P CA -0.193 63.007 63.100 0.167 0.000 0.789 85 P CB 1.152 32.928 31.700 0.126 0.000 0.951 86 F N 0.642 120.634 119.950 0.071 0.000 2.467 86 F HA 0.168 4.695 4.527 0.000 0.000 0.336 86 F C 1.266 177.103 175.800 0.062 0.000 1.123 86 F CA -0.560 57.485 58.000 0.075 0.000 0.964 86 F CB 1.724 40.782 39.000 0.097 0.000 1.136 86 F HN 0.254 nan 8.300 nan 0.000 0.447 87 S N 4.085 119.777 115.700 -0.013 0.000 2.326 87 S HA -0.134 4.336 4.470 0.000 0.000 0.211 87 S C 2.260 176.622 174.600 -0.398 0.000 1.031 87 S CA 0.924 59.030 58.200 -0.156 0.000 0.985 87 S CB -0.642 62.513 63.200 -0.076 0.000 0.961 87 S HN 0.832 nan 8.310 nan 0.000 0.436 88 A N 1.693 124.128 122.820 -0.641 0.000 1.944 88 A HA -0.170 4.150 4.320 0.000 0.000 0.222 88 A C 1.353 178.657 177.584 -0.466 0.000 1.237 88 A CA 1.554 53.252 52.037 -0.565 0.000 0.668 88 A CB -1.188 17.405 19.000 -0.678 0.000 0.830 88 A HN 0.505 nan 8.150 nan 0.000 0.471 89 L N 0.053 120.912 121.223 -0.607 0.000 2.598 89 L HA 0.370 4.710 4.340 0.000 0.000 0.241 89 L C 0.884 177.695 176.870 -0.097 0.000 1.244 89 L CA -0.354 54.363 54.840 -0.206 0.000 1.198 89 L CB -0.226 41.829 42.059 -0.008 0.000 1.448 89 L HN 0.395 nan 8.230 nan 0.000 0.406 90 A N 1.512 124.277 122.820 -0.091 0.000 2.134 90 A HA -0.044 4.276 4.320 0.000 0.000 0.327 90 A C 0.717 178.301 177.584 0.001 0.000 1.194 90 A CA 1.298 53.312 52.037 -0.038 0.000 1.405 90 A CB -0.824 18.159 19.000 -0.029 0.000 0.704 90 A HN 0.599 nan 8.150 nan 0.000 0.342 91 T N 1.526 116.094 114.554 0.024 0.000 2.952 91 T HA 0.641 4.991 4.350 0.000 0.000 0.305 91 T C -1.445 173.286 174.700 0.052 0.000 1.064 91 T CA -0.727 61.399 62.100 0.045 0.000 1.008 91 T CB 1.967 70.876 68.868 0.068 0.000 1.078 91 T HN 0.227 nan 8.240 nan 0.000 0.459 92 P HA 0.114 nan 4.420 nan 0.000 0.229 92 P C 0.701 178.033 177.300 0.053 0.000 1.160 92 P CA 0.375 63.501 63.100 0.043 0.000 0.777 92 P CB 0.149 31.867 31.700 0.031 0.000 0.814 93 T N 0.420 115.009 114.554 0.058 0.000 2.934 93 T HA 0.434 4.784 4.350 0.000 0.000 0.283 93 T C -2.618 172.131 174.700 0.080 0.000 1.005 93 T CA -2.313 59.822 62.100 0.058 0.000 1.041 93 T CB 0.708 69.602 68.868 0.043 0.000 1.042 93 T HN -0.196 nan 8.240 nan 0.000 0.505 94 P HA 0.324 nan 4.420 nan 0.000 0.268 94 P C -1.265 176.090 177.300 0.092 0.000 1.208 94 P CA -0.302 62.851 63.100 0.088 0.000 0.777 94 P CB 0.558 32.303 31.700 0.074 0.000 0.875 95 V N 1.740 121.719 119.914 0.108 0.000 3.049 95 V HA 0.235 4.355 4.120 0.000 0.000 0.309 95 V C -0.329 175.828 176.094 0.105 0.000 1.148 95 V CA -0.979 61.385 62.300 0.105 0.000 0.990 95 V CB 2.516 34.421 31.823 0.136 0.000 1.039 95 V HN 0.425 nan 8.190 nan 0.000 0.430 96 V N 4.484 124.460 119.914 0.103 0.000 2.403 96 V HA 0.317 4.438 4.120 0.000 0.000 0.265 96 V C 1.226 177.399 176.094 0.133 0.000 1.034 96 V CA 0.187 62.570 62.300 0.139 0.000 1.036 96 V CB 0.473 32.373 31.823 0.128 0.000 1.032 96 V HN 0.860 nan 8.190 nan 0.000 0.478 97 R N 3.801 124.379 120.500 0.130 0.000 2.075 97 R HA 0.163 4.504 4.340 0.000 0.000 0.226 97 R C 1.095 177.465 176.300 0.117 0.000 1.114 97 R CA 1.199 57.335 56.100 0.060 0.000 0.972 97 R CB -0.229 30.091 30.300 0.033 0.000 0.869 97 R HN 0.751 nan 8.270 nan 0.000 0.437 98 S N -0.262 115.551 115.700 0.189 0.000 2.570 98 S HA 0.622 5.092 4.470 0.000 0.000 0.286 98 S C -1.590 173.091 174.600 0.134 0.000 1.099 98 S CA -0.699 57.606 58.200 0.176 0.000 0.913 98 S CB 1.170 64.510 63.200 0.233 0.000 1.085 98 S HN 0.002 nan 8.310 nan 0.000 0.480 99 L N 2.719 124.005 121.223 0.104 0.000 2.455 99 L HA 0.778 5.118 4.340 0.000 0.000 0.264 99 L C -0.751 176.093 176.870 -0.043 0.000 0.968 99 L CA 0.184 55.018 54.840 -0.010 0.000 0.827 99 L CB 2.134 44.267 42.059 0.123 0.000 1.317 99 L HN 0.889 nan 8.230 nan 0.000 0.407 100 T N 2.204 116.574 114.554 -0.307 0.000 3.071 100 T HA 0.697 5.047 4.350 0.000 0.000 0.311 100 T C -1.130 173.402 174.700 -0.280 0.000 1.042 100 T CA -0.289 61.728 62.100 -0.137 0.000 1.028 100 T CB 0.358 69.170 68.868 -0.093 0.000 1.068 100 T HN 0.162 nan 8.240 nan 0.000 0.451 101 F N 2.275 122.366 119.950 0.235 0.000 2.470 101 F HA 0.779 5.306 4.527 0.000 0.000 0.329 101 F C 0.609 176.568 175.800 0.266 0.000 1.072 101 F CA -1.012 57.132 58.000 0.239 0.000 0.989 101 F CB 1.958 41.108 39.000 0.250 0.000 1.193 101 F HN 0.459 nan 8.300 nan 0.000 0.481 102 K N 0.631 121.259 120.400 0.380 0.000 2.507 102 K HA 0.445 4.765 4.320 0.000 0.000 0.251 102 K C -0.730 176.016 176.600 0.243 0.000 0.943 102 K CA -0.643 55.798 56.287 0.257 0.000 0.794 102 K CB 1.854 34.430 32.500 0.127 0.000 1.188 102 K HN 0.803 nan 8.250 nan 0.000 0.428 103 T N -0.990 113.691 114.554 0.211 0.000 2.927 103 T HA 0.151 4.501 4.350 0.000 0.000 0.281 103 T C 1.047 175.726 174.700 -0.034 0.000 0.998 103 T CA -0.559 61.610 62.100 0.115 0.000 1.019 103 T CB 1.011 69.969 68.868 0.150 0.000 1.061 103 T HN 0.743 nan 8.240 nan 0.000 0.518 104 N N 0.468 119.029 118.700 -0.233 0.000 2.364 104 N HA -0.116 4.624 4.740 0.000 0.000 0.183 104 N C 1.195 176.590 175.510 -0.192 0.000 1.022 104 N CA 0.138 53.012 53.050 -0.294 0.000 0.883 104 N CB -0.089 37.966 38.487 -0.719 0.000 0.965 104 N HN 0.324 nan 8.380 nan 0.000 0.438 105 K N -0.069 120.239 120.400 -0.153 0.000 2.505 105 K HA 0.089 4.409 4.320 0.000 0.000 0.192 105 K C 1.200 177.766 176.600 -0.058 0.000 1.025 105 K CA 0.637 56.870 56.287 -0.091 0.000 1.086 105 K CB 0.113 32.574 32.500 -0.064 0.000 0.840 105 K HN 0.526 nan 8.250 nan 0.000 0.514 106 G N 1.526 110.297 108.800 -0.048 0.000 2.241 106 G HA2 -0.313 3.647 3.960 0.000 0.000 0.244 106 G HA3 -0.313 3.647 3.960 0.000 0.000 0.244 106 G C 0.038 174.905 174.900 -0.054 0.000 0.998 106 G CA -0.181 44.894 45.100 -0.042 0.000 0.621 106 G HN 0.352 nan 8.290 nan 0.000 0.519 107 R N 1.526 121.989 120.500 -0.062 0.000 2.421 107 R HA 0.462 4.803 4.340 0.000 0.000 0.305 107 R C 0.427 176.640 176.300 -0.145 0.000 1.039 107 R CA 0.915 56.921 56.100 -0.155 0.000 1.003 107 R CB 0.682 30.874 30.300 -0.179 0.000 0.959 107 R HN 0.325 nan 8.270 nan 0.000 0.427 108 T N 1.835 116.258 114.554 -0.217 0.000 2.792 108 T HA 0.376 4.726 4.350 0.000 0.000 0.280 108 T C -0.557 174.021 174.700 -0.203 0.000 0.990 108 T CA -0.773 61.283 62.100 -0.074 0.000 0.960 108 T CB 0.507 69.354 68.868 -0.036 0.000 0.939 108 T HN 0.318 nan 8.240 nan 0.000 0.439 109 F N 3.747 123.784 119.950 0.145 0.000 2.406 109 F HA 0.467 4.994 4.527 0.000 0.000 0.358 109 F C 1.721 177.520 175.800 -0.001 0.000 1.161 109 F CA -0.550 57.555 58.000 0.174 0.000 1.185 109 F CB -0.061 39.164 39.000 0.376 0.000 1.421 109 F HN 0.959 nan 8.300 nan 0.000 0.576 110 G N 4.649 113.377 108.800 -0.120 0.000 2.754 110 G HA2 -0.119 3.841 3.960 0.000 0.000 0.228 110 G HA3 -0.119 3.841 3.960 0.000 0.000 0.228 110 G C -2.282 172.309 174.900 -0.515 0.000 1.016 110 G CA -1.070 43.863 45.100 -0.279 0.000 0.898 110 G HN 0.405 nan 8.290 nan 0.000 0.463 111 P HA -0.044 nan 4.420 nan 0.000 0.256 111 P C -0.888 176.145 177.300 -0.445 0.000 1.173 111 P CA 0.674 63.618 63.100 -0.260 0.000 0.768 111 P CB 0.060 31.693 31.700 -0.112 0.000 0.758 112 Y N 2.604 122.796 120.300 -0.180 0.000 2.320 112 Y HA 0.552 5.102 4.550 0.000 0.000 0.334 112 Y C 1.501 177.274 175.900 -0.211 0.000 1.055 112 Y CA 0.554 58.356 58.100 -0.497 0.000 1.143 112 Y CB 1.272 39.389 38.460 -0.573 0.000 1.193 112 Y HN 0.826 nan 8.280 nan 0.000 0.477 113 G N 2.361 111.187 108.800 0.043 0.000 2.712 113 G HA2 -0.175 3.785 3.960 0.000 0.000 0.686 113 G HA3 -0.175 3.785 3.960 0.000 0.000 0.686 113 G C -1.417 173.519 174.900 0.060 0.000 1.321 113 G CA -1.264 43.931 45.100 0.159 0.000 0.813 113 G HN 0.545 nan 8.290 nan 0.000 0.599 114 D N 0.848 121.256 120.400 0.014 0.000 2.455 114 D HA 0.251 4.891 4.640 0.000 0.000 0.241 114 D C 1.019 177.293 176.300 -0.043 0.000 1.138 114 D CA 0.534 54.517 54.000 -0.028 0.000 0.877 114 D CB 0.714 41.482 40.800 -0.053 0.000 1.187 114 D HN 0.465 nan 8.370 nan 0.000 0.451 115 E N 1.989 122.119 120.200 -0.117 0.000 2.122 115 E HA 0.097 4.447 4.350 0.000 0.000 0.288 115 E C -0.153 176.020 176.600 -0.712 0.000 1.260 115 E CA -0.225 55.994 56.400 -0.301 0.000 1.344 115 E CB 0.057 29.631 29.700 -0.210 0.000 1.337 115 E HN 0.454 nan 8.360 nan 0.000 0.484 116 E N -0.057 119.868 120.200 -0.457 0.000 2.343 116 E HA 0.762 5.112 4.350 0.000 0.000 0.270 116 E C 0.271 176.786 176.600 -0.142 0.000 0.895 116 E CA -1.163 55.018 56.400 -0.364 0.000 0.767 116 E CB 2.211 31.814 29.700 -0.161 0.000 1.248 116 E HN 0.198 nan 8.360 nan 0.000 0.440 117 G N 0.652 109.432 108.800 -0.033 0.000 2.352 117 G HA2 -0.036 3.924 3.960 0.000 0.000 0.324 117 G HA3 -0.036 3.924 3.960 0.000 0.000 0.324 117 G C -0.703 174.351 174.900 0.255 0.000 1.249 117 G CA -0.443 44.735 45.100 0.130 0.000 1.053 117 G HN 0.830 nan 8.290 nan 0.000 0.492 118 T N -0.529 114.193 114.554 0.281 0.000 2.817 118 T HA 0.523 4.873 4.350 0.000 0.000 0.293 118 T C 0.014 174.955 174.700 0.402 0.000 0.964 118 T CA -0.055 62.226 62.100 0.301 0.000 1.085 118 T CB 0.463 69.454 68.868 0.207 0.000 0.921 118 T HN 1.105 nan 8.240 nan 0.000 0.502 119 Y N 5.860 126.274 120.300 0.190 0.000 2.326 119 Y HA 0.501 5.051 4.550 0.000 0.000 0.333 119 Y C -0.542 175.304 175.900 -0.090 0.000 1.240 119 Y CA -1.219 56.789 58.100 -0.153 0.000 1.365 119 Y CB 0.430 38.769 38.460 -0.201 0.000 1.289 119 Y HN 0.680 nan 8.280 nan 0.000 0.548 120 F N 3.770 123.089 119.950 -1.052 0.000 2.596 120 F HA 0.545 5.072 4.527 0.000 0.000 0.311 120 F C -1.960 173.027 175.800 -1.355 0.000 1.116 120 F CA -1.242 56.177 58.000 -0.968 0.000 0.957 120 F CB 1.321 39.793 39.000 -0.881 0.000 1.250 120 F HN 0.461 nan 8.300 nan 0.000 0.444 121 N N 3.801 121.925 118.700 -0.959 0.000 2.478 121 N HA 0.507 5.247 4.740 0.000 0.000 0.291 121 N C -2.566 172.702 175.510 -0.402 0.000 1.090 121 N CA -0.623 51.936 53.050 -0.820 0.000 0.911 121 N CB 2.027 40.118 38.487 -0.660 0.000 1.546 121 N HN 0.956 nan 8.380 nan 0.000 0.500 122 L N 4.617 125.641 121.223 -0.331 0.000 2.313 122 L HA 0.710 5.050 4.340 0.000 0.000 0.273 122 L C -2.689 174.150 176.870 -0.052 0.000 1.028 122 L CA -1.784 52.979 54.840 -0.128 0.000 0.871 122 L CB 1.084 43.092 42.059 -0.085 0.000 1.242 122 L HN 0.516 nan 8.230 nan 0.000 0.434 123 P HA 0.367 nan 4.420 nan 0.000 0.293 123 P C -0.799 176.532 177.300 0.051 0.000 1.300 123 P CA 0.006 63.115 63.100 0.015 0.000 0.792 123 P CB 0.879 32.586 31.700 0.011 0.000 0.925 124 I N 2.972 123.589 120.570 0.080 0.000 2.307 124 I HA 0.191 4.361 4.170 0.000 0.000 0.289 124 I C 1.474 177.650 176.117 0.098 0.000 1.021 124 I CA -0.038 61.319 61.300 0.095 0.000 1.224 124 I CB 1.319 39.394 38.000 0.125 0.000 1.376 124 I HN 0.443 nan 8.210 nan 0.000 0.470 125 E N 4.902 125.148 120.200 0.076 0.000 2.190 125 E HA -0.029 4.321 4.350 0.000 0.000 0.191 125 E C 0.190 176.835 176.600 0.075 0.000 0.978 125 E CA 0.453 56.896 56.400 0.072 0.000 0.839 125 E CB 0.485 30.217 29.700 0.052 0.000 0.787 125 E HN 0.639 nan 8.360 nan 0.000 0.473 126 N N -0.618 118.118 118.700 0.061 0.000 2.542 126 N HA 0.412 5.152 4.740 0.000 0.000 0.288 126 N C -1.078 174.445 175.510 0.023 0.000 1.115 126 N CA 0.403 53.478 53.050 0.042 0.000 0.924 126 N CB 1.783 40.288 38.487 0.030 0.000 1.526 126 N HN 0.225 nan 8.380 nan 0.000 0.515 127 G N 0.747 109.544 108.800 -0.005 0.000 2.369 127 G HA2 0.308 4.268 3.960 0.000 0.000 0.307 127 G HA3 0.308 4.268 3.960 0.000 0.000 0.307 127 G C -2.575 172.293 174.900 -0.054 0.000 1.327 127 G CA -0.901 44.186 45.100 -0.022 0.000 0.963 127 G HN 0.436 nan 8.290 nan 0.000 0.590 128 L N 0.106 121.301 121.223 -0.046 0.000 2.408 128 L HA 0.622 4.962 4.340 0.000 0.000 0.268 128 L C 0.326 177.214 176.870 0.029 0.000 0.986 128 L CA -0.761 54.050 54.840 -0.047 0.000 0.820 128 L CB 1.786 43.788 42.059 -0.096 0.000 1.303 128 L HN 0.615 nan 8.230 nan 0.000 0.411 129 I N 3.482 124.096 120.570 0.074 0.000 2.494 129 I HA 0.048 4.218 4.170 0.000 0.000 0.289 129 I C 0.883 177.050 176.117 0.084 0.000 1.106 129 I CA 0.272 61.598 61.300 0.044 0.000 1.369 129 I CB 0.947 38.963 38.000 0.027 0.000 1.410 129 I HN 0.331 nan 8.210 nan 0.000 0.523 130 V N 6.352 126.317 119.914 0.084 0.000 3.483 130 V HA 0.477 4.597 4.120 0.000 0.000 0.301 130 V C 0.576 176.773 176.094 0.171 0.000 1.389 130 V CA 0.569 62.950 62.300 0.135 0.000 1.101 130 V CB 0.154 32.021 31.823 0.073 0.000 0.971 130 V HN 0.903 nan 8.190 nan 0.000 0.434 131 G N -0.769 108.137 108.800 0.176 0.000 2.442 131 G HA2 0.427 4.387 3.960 0.000 0.000 0.296 131 G HA3 0.427 4.387 3.960 0.000 0.000 0.296 131 G C -1.642 173.404 174.900 0.242 0.000 1.564 131 G CA -0.591 44.705 45.100 0.326 0.000 0.828 131 G HN -0.038 nan 8.290 nan 0.000 0.571 132 F N 0.461 120.776 119.950 0.608 0.000 2.523 132 F HA 0.842 5.369 4.527 0.000 0.000 0.329 132 F C 0.518 176.514 175.800 0.327 0.000 1.061 132 F CA -0.698 57.581 58.000 0.465 0.000 0.967 132 F CB 2.732 42.178 39.000 0.744 0.000 1.218 132 F HN 0.491 nan 8.300 nan 0.000 0.480 133 K N 0.702 121.150 120.400 0.080 0.000 2.502 133 K HA 0.808 5.128 4.320 0.000 0.000 0.257 133 K C -1.065 174.928 176.600 -1.012 0.000 0.938 133 K CA -0.602 55.462 56.287 -0.372 0.000 0.819 133 K CB 2.441 34.727 32.500 -0.357 0.000 1.333 133 K HN 0.883 nan 8.250 nan 0.000 0.434 134 G N 2.007 109.693 108.800 -1.856 0.000 2.342 134 G HA2 0.349 4.309 3.960 0.000 0.000 0.297 134 G HA3 0.349 4.309 3.960 0.000 0.000 0.297 134 G C -1.869 172.094 174.900 -1.563 0.000 1.313 134 G CA -0.953 43.215 45.100 -1.553 0.000 0.830 134 G HN 0.488 nan 8.290 nan 0.000 0.506 135 R N -0.180 119.943 120.500 -0.628 0.000 2.480 135 R HA 0.701 5.042 4.340 0.000 0.000 0.306 135 R C -1.160 175.235 176.300 0.157 0.000 0.958 135 R CA -0.622 55.347 56.100 -0.219 0.000 0.861 135 R CB 2.278 32.494 30.300 -0.141 0.000 1.171 135 R HN 0.435 nan 8.270 nan 0.000 0.445 136 T N 0.814 115.581 114.554 0.354 0.000 2.876 136 T HA 0.551 4.901 4.350 0.000 0.000 0.289 136 T C 0.137 174.944 174.700 0.179 0.000 1.014 136 T CA -0.439 61.840 62.100 0.297 0.000 0.986 136 T CB 2.020 71.085 68.868 0.328 0.000 1.021 136 T HN 0.783 nan 8.240 nan 0.000 0.458 137 G N 1.142 110.017 108.800 0.126 0.000 2.506 137 G HA2 0.218 4.178 3.960 0.000 0.000 0.188 137 G HA3 0.218 4.178 3.960 0.000 0.000 0.188 137 G C 0.156 175.096 174.900 0.068 0.000 1.780 137 G CA -0.028 45.126 45.100 0.090 0.000 0.727 137 G HN 0.566 nan 8.290 nan 0.000 0.784 138 D N -0.548 119.888 120.400 0.060 0.000 2.388 138 D HA 0.294 4.934 4.640 0.000 0.000 0.208 138 D C 0.858 177.168 176.300 0.017 0.000 1.035 138 D CA 0.293 54.309 54.000 0.027 0.000 0.875 138 D CB 0.881 41.701 40.800 0.033 0.000 0.984 138 D HN 0.005 nan 8.370 nan 0.000 0.508 139 L N -0.367 120.899 121.223 0.071 0.000 2.225 139 L HA 0.433 4.773 4.340 0.000 0.000 0.257 139 L C -0.547 176.400 176.870 0.128 0.000 1.101 139 L CA -0.905 53.989 54.840 0.089 0.000 1.073 139 L CB -0.259 41.887 42.059 0.145 0.000 1.627 139 L HN -0.172 nan 8.230 nan 0.000 0.518 140 L N 0.829 122.142 121.223 0.149 0.000 2.288 140 L HA 0.323 4.663 4.340 0.000 0.000 0.283 140 L C 0.529 177.466 176.870 0.112 0.000 1.072 140 L CA 0.257 55.193 54.840 0.160 0.000 0.862 140 L CB -0.165 41.989 42.059 0.158 0.000 1.245 140 L HN 0.432 nan 8.230 nan 0.000 0.432 141 D N 3.002 123.458 120.400 0.094 0.000 2.117 141 D HA 0.088 4.729 4.640 0.000 0.000 0.197 141 D C 0.428 176.733 176.300 0.009 0.000 0.987 141 D CA 1.803 55.836 54.000 0.055 0.000 0.829 141 D CB 0.215 41.038 40.800 0.038 0.000 0.961 141 D HN 0.628 nan 8.370 nan 0.000 0.460 142 A N -0.758 122.035 122.820 -0.045 0.000 2.609 142 A HA 0.694 5.014 4.320 0.000 0.000 0.291 142 A C -1.667 175.814 177.584 -0.171 0.000 1.096 142 A CA -0.600 51.372 52.037 -0.108 0.000 0.684 142 A CB 1.330 20.238 19.000 -0.153 0.000 1.282 142 A HN 0.100 nan 8.150 nan 0.000 0.412 143 I N 0.249 120.717 120.570 -0.170 0.000 2.619 143 I HA 0.721 4.891 4.170 0.000 0.000 0.292 143 I C 0.130 176.182 176.117 -0.108 0.000 1.100 143 I CA -0.227 60.971 61.300 -0.170 0.000 1.043 143 I CB 2.171 40.108 38.000 -0.106 0.000 1.239 143 I HN 0.959 nan 8.210 nan 0.000 0.420 144 G N 6.567 115.272 108.800 -0.157 0.000 2.816 144 G HA2 0.783 4.743 3.960 0.000 0.000 0.288 144 G HA3 0.783 4.743 3.960 0.000 0.000 0.288 144 G C -1.601 173.235 174.900 -0.108 0.000 1.334 144 G CA -0.620 44.365 45.100 -0.192 0.000 0.978 144 G HN 0.548 nan 8.290 nan 0.000 0.493 145 I N -0.130 120.319 120.570 -0.202 0.000 2.722 145 I HA 0.305 4.475 4.170 0.000 0.000 0.295 145 I C -1.147 174.781 176.117 -0.316 0.000 1.161 145 I CA -0.934 60.221 61.300 -0.241 0.000 1.032 145 I CB 2.770 40.748 38.000 -0.037 0.000 1.244 145 I HN 0.396 nan 8.210 nan 0.000 0.421 146 H N 6.645 125.668 119.070 -0.078 0.000 2.467 146 H HA 0.606 5.162 4.556 0.000 0.000 0.326 146 H C -0.796 174.505 175.328 -0.044 0.000 1.094 146 H CA -0.305 55.712 56.048 -0.052 0.000 1.253 146 H CB 1.804 31.542 29.762 -0.040 0.000 1.439 146 H HN 0.368 nan 8.280 nan 0.000 0.479 147 M N 1.450 121.104 119.600 0.090 0.000 2.662 147 M HA 0.474 4.954 4.480 0.000 0.000 0.310 147 M C -0.392 175.923 176.300 0.025 0.000 1.204 147 M CA -0.709 54.619 55.300 0.047 0.000 0.891 147 M CB 2.482 35.105 32.600 0.038 0.000 1.732 147 M HN 0.671 nan 8.290 nan 0.000 0.467 148 S N 0.512 116.217 115.700 0.008 0.000 2.611 148 S HA 0.674 5.144 4.470 0.000 0.000 0.268 148 S C -1.317 173.270 174.600 -0.022 0.000 1.156 148 S CA -1.188 57.007 58.200 -0.010 0.000 0.817 148 S CB 1.014 64.203 63.200 -0.018 0.000 1.122 148 S HN 0.449 nan 8.310 nan 0.000 0.466 149 L N 0.000 121.207 121.223 -0.027 0.000 2.949 149 L HA 0.000 4.340 4.340 0.000 0.000 0.249 149 L CA 0.000 54.817 54.840 -0.038 0.000 0.813 149 L CB 0.000 42.042 42.059 -0.028 0.000 0.961 149 L HN 0.000 nan 8.230 nan 0.000 0.502