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 1uh0_1_C DATA FIRST_RESID 1 DATA SEQUENCE GKAFDDGAFT GIREINLSYN KETAIGDFQV VYDLNGSPYV GQNHKSFITG DATA SEQUENCE FTPVKISLDF PSEYIMEVSG YTGNVSGYVV VRSLTFKTNK KTYGPYGVTS DATA SEQUENCE GTPFNLPIEN GLIVGFKGSI GYWLDYFSMY LSL 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.947 174.900 0.078 0.000 0.946 1 G CA 0.000 45.042 45.100 -0.097 0.000 0.502 2 K N 0.707 121.162 120.400 0.091 0.000 2.267 2 K HA 0.606 4.926 4.320 0.000 0.000 0.282 2 K C 0.455 177.133 176.600 0.129 0.000 1.078 2 K CA -0.191 56.209 56.287 0.187 0.000 0.903 2 K CB 1.018 33.697 32.500 0.297 0.000 1.111 2 K HN 0.766 nan 8.250 nan 0.000 0.475 3 A N 4.203 127.091 122.820 0.114 0.000 2.386 3 A HA 0.492 4.812 4.320 0.000 0.000 0.248 3 A C -0.420 177.254 177.584 0.150 0.000 1.082 3 A CA -0.288 51.791 52.037 0.069 0.000 0.789 3 A CB 0.003 19.043 19.000 0.067 0.000 1.025 3 A HN 0.687 nan 8.150 nan 0.000 0.490 4 F N -0.907 119.002 119.950 -0.068 0.000 2.626 4 F HA 0.772 5.299 4.527 -0.000 0.000 0.311 4 F C -1.145 174.652 175.800 -0.005 0.000 1.088 4 F CA -1.327 56.605 58.000 -0.113 0.000 0.949 4 F CB 1.950 40.607 39.000 -0.572 0.000 1.322 4 F HN 0.452 nan 8.300 nan 0.000 0.461 5 D N 1.139 121.625 120.400 0.143 0.000 2.333 5 D HA 0.209 4.849 4.640 0.000 0.000 0.225 5 D C -0.588 175.893 176.300 0.301 0.000 1.345 5 D CA -0.251 53.840 54.000 0.151 0.000 0.971 5 D CB 0.888 41.755 40.800 0.112 0.000 1.451 5 D HN 0.532 nan 8.370 nan 0.000 0.561 6 D N 2.425 123.086 120.400 0.435 0.000 2.224 6 D HA 0.216 4.856 4.640 0.000 0.000 0.205 6 D C 1.367 177.752 176.300 0.143 0.000 0.965 6 D CA 1.639 55.890 54.000 0.419 0.000 0.852 6 D CB 0.029 41.190 40.800 0.602 0.000 0.947 6 D HN 0.744 nan 8.370 nan 0.000 0.494 7 G N 0.076 108.790 108.800 -0.143 0.000 2.627 7 G HA2 0.113 4.073 3.960 0.000 0.000 0.214 7 G HA3 0.113 4.073 3.960 0.000 0.000 0.214 7 G C -0.543 173.724 174.900 -1.056 0.000 1.331 7 G CA -0.327 44.413 45.100 -0.600 0.000 0.891 7 G HN 0.508 nan 8.290 nan 0.000 0.539 8 A N -0.809 121.368 122.820 -1.072 0.000 2.325 8 A HA 0.987 5.307 4.320 0.000 0.000 0.333 8 A C -0.548 176.435 177.584 -1.001 0.000 1.155 8 A CA -0.184 51.355 52.037 -0.830 0.000 0.814 8 A CB 0.968 19.667 19.000 -0.503 0.000 1.206 8 A HN 1.362 nan 8.150 nan 0.000 0.482 9 F N -0.959 118.767 119.950 -0.373 0.000 2.922 9 F HA 0.462 4.989 4.527 -0.000 0.000 0.345 9 F C 1.577 177.311 175.800 -0.110 0.000 1.209 9 F CA -0.203 57.630 58.000 -0.278 0.000 1.018 9 F CB 0.963 39.759 39.000 -0.341 0.000 1.472 9 F HN 0.460 nan 8.300 nan 0.000 0.521 10 T N -0.433 114.225 114.554 0.173 0.000 3.014 10 T HA 0.441 4.791 4.350 0.000 0.000 0.263 10 T C 0.454 175.269 174.700 0.191 0.000 1.078 10 T CA 1.006 63.191 62.100 0.141 0.000 1.135 10 T CB -0.071 68.884 68.868 0.146 0.000 0.895 10 T HN 0.847 nan 8.240 nan 0.000 0.480 11 G N 0.062 108.980 108.800 0.197 0.000 2.340 11 G HA2 0.526 4.486 3.960 0.000 0.000 0.299 11 G HA3 0.526 4.486 3.960 0.000 0.000 0.299 11 G C -2.153 172.808 174.900 0.102 0.000 1.291 11 G CA -1.010 44.209 45.100 0.198 0.000 0.841 11 G HN 0.204 nan 8.290 nan 0.000 0.500 12 I N 0.302 120.897 120.570 0.042 0.000 2.465 12 I HA 0.467 4.637 4.170 0.000 0.000 0.291 12 I C 0.923 176.918 176.117 -0.203 0.000 1.014 12 I CA -0.754 60.497 61.300 -0.081 0.000 1.093 12 I CB 2.549 40.563 38.000 0.022 0.000 1.267 12 I HN 0.600 nan 8.210 nan 0.000 0.431 13 R N 2.518 122.827 120.500 -0.318 0.000 2.164 13 R HA 0.252 4.592 4.340 0.000 0.000 0.198 13 R C 0.147 176.331 176.300 -0.193 0.000 1.028 13 R CA 0.293 56.233 56.100 -0.267 0.000 1.083 13 R CB 0.743 30.848 30.300 -0.326 0.000 1.026 13 R HN 0.608 nan 8.270 nan 0.000 0.514 14 E N 0.469 120.508 120.200 -0.269 0.000 2.352 14 E HA 0.336 4.686 4.350 0.000 0.000 0.280 14 E C -1.542 174.829 176.600 -0.382 0.000 0.930 14 E CA -0.470 55.763 56.400 -0.279 0.000 0.765 14 E CB 1.828 31.392 29.700 -0.226 0.000 1.219 14 E HN -0.028 nan 8.360 nan 0.000 0.434 15 I N 3.319 123.645 120.570 -0.407 0.000 2.436 15 I HA 0.372 4.542 4.170 0.000 0.000 0.289 15 I C -0.692 175.155 176.117 -0.450 0.000 1.010 15 I CA -0.930 60.054 61.300 -0.526 0.000 1.098 15 I CB 1.750 39.390 38.000 -0.600 0.000 1.266 15 I HN 0.344 nan 8.210 nan 0.000 0.434 16 N N 7.728 126.124 118.700 -0.507 0.000 2.479 16 N HA 0.572 5.312 4.740 0.000 0.000 0.261 16 N C -1.210 174.060 175.510 -0.401 0.000 0.979 16 N CA -0.465 52.358 53.050 -0.379 0.000 0.930 16 N CB 2.351 40.649 38.487 -0.316 0.000 1.172 16 N HN 0.363 nan 8.380 nan 0.000 0.499 17 L N -0.485 120.574 121.223 -0.273 0.000 2.327 17 L HA 0.841 5.181 4.340 0.000 0.000 0.258 17 L C 0.033 176.854 176.870 -0.082 0.000 1.024 17 L CA -0.946 53.800 54.840 -0.157 0.000 0.825 17 L CB 1.568 43.618 42.059 -0.014 0.000 1.386 17 L HN 0.373 nan 8.230 nan 0.000 0.417 18 S N -0.369 115.306 115.700 -0.041 0.000 2.570 18 S HA 0.931 5.401 4.470 0.000 0.000 0.286 18 S C -1.056 173.615 174.600 0.118 0.000 1.099 18 S CA -0.463 57.744 58.200 0.011 0.000 0.913 18 S CB 1.611 64.780 63.200 -0.051 0.000 1.085 18 S HN 1.280 nan 8.310 nan 0.000 0.480 19 Y N -0.789 119.599 120.300 0.148 0.000 2.689 19 Y HA 0.679 5.229 4.550 0.000 0.000 0.333 19 Y C -1.300 174.863 175.900 0.439 0.000 1.190 19 Y CA -1.176 57.093 58.100 0.281 0.000 1.063 19 Y CB 1.127 39.701 38.460 0.189 0.000 1.294 19 Y HN 0.830 nan 8.280 nan 0.000 0.466 20 N N 0.993 119.954 118.700 0.436 0.000 2.430 20 N HA 0.200 4.940 4.740 0.000 0.000 0.290 20 N C -0.423 175.256 175.510 0.282 0.000 1.063 20 N CA -0.684 52.487 53.050 0.201 0.000 0.883 20 N CB 1.703 40.292 38.487 0.170 0.000 1.465 20 N HN 0.915 nan 8.380 nan 0.000 0.493 21 K N 1.853 122.397 120.400 0.240 0.000 2.585 21 K HA -0.054 4.266 4.320 0.000 0.000 0.194 21 K C 0.488 177.153 176.600 0.109 0.000 1.037 21 K CA 1.085 57.509 56.287 0.229 0.000 0.964 21 K CB 0.279 32.903 32.500 0.208 0.000 0.787 21 K HN 0.586 nan 8.250 nan 0.000 0.488 22 E N 0.522 120.769 120.200 0.078 0.000 2.434 22 E HA -0.026 4.324 4.350 0.000 0.000 0.207 22 E C 1.243 177.840 176.600 -0.004 0.000 0.929 22 E CA 0.879 57.296 56.400 0.028 0.000 1.001 22 E CB 0.754 30.466 29.700 0.019 0.000 1.016 22 E HN 0.515 nan 8.360 nan 0.000 0.502 23 T N -1.379 113.183 114.554 0.013 0.000 3.507 23 T HA 0.664 5.014 4.350 0.000 0.000 0.197 23 T C 0.704 175.286 174.700 -0.198 0.000 0.847 23 T CA 0.253 62.266 62.100 -0.145 0.000 1.531 23 T CB 0.382 69.202 68.868 -0.079 0.000 1.834 23 T HN 0.077 nan 8.240 nan 0.000 0.433 24 A N -0.182 122.592 122.820 -0.076 0.000 2.806 24 A HA 0.620 4.940 4.320 0.000 0.000 0.310 24 A C -1.455 176.306 177.584 0.295 0.000 1.169 24 A CA -0.862 51.190 52.037 0.025 0.000 0.621 24 A CB 0.022 18.912 19.000 -0.184 0.000 1.412 24 A HN 0.469 nan 8.150 nan 0.000 0.576 25 I N 1.469 122.170 120.570 0.217 0.000 2.529 25 I HA 0.353 4.523 4.170 0.000 0.000 0.284 25 I C 1.313 177.445 176.117 0.025 0.000 1.082 25 I CA 1.134 62.530 61.300 0.160 0.000 1.406 25 I CB 0.342 38.384 38.000 0.070 0.000 1.405 25 I HN 0.876 nan 8.210 nan 0.000 0.548 26 G N 5.928 114.495 108.800 -0.389 0.000 2.571 26 G HA2 0.073 4.033 3.960 0.000 0.000 0.225 26 G HA3 0.073 4.033 3.960 0.000 0.000 0.225 26 G C 0.051 174.611 174.900 -0.567 0.000 1.731 26 G CA -0.071 44.377 45.100 -1.085 0.000 0.858 26 G HN 0.556 nan 8.290 nan 0.000 0.611 27 D N -0.226 119.888 120.400 -0.476 0.000 2.312 27 D HA 0.515 5.155 4.640 0.000 0.000 0.248 27 D C -1.515 174.737 176.300 -0.079 0.000 1.086 27 D CA 0.135 53.996 54.000 -0.231 0.000 0.948 27 D CB 2.346 43.026 40.800 -0.201 0.000 1.162 27 D HN 0.027 nan 8.370 nan 0.000 0.446 28 F N 0.964 120.758 119.950 -0.260 0.000 2.588 28 F HA 0.230 4.757 4.527 -0.000 0.000 0.314 28 F C -1.151 174.489 175.800 -0.267 0.000 1.134 28 F CA -0.462 57.383 58.000 -0.260 0.000 0.961 28 F CB 1.731 40.571 39.000 -0.266 0.000 1.239 28 F HN 0.028 nan 8.300 nan 0.000 0.448 29 Q N 5.122 124.438 119.800 -0.808 0.000 2.320 29 Q HA 0.613 4.953 4.340 0.000 0.000 0.272 29 Q C -2.262 173.296 176.000 -0.737 0.000 1.023 29 Q CA -0.557 54.881 55.803 -0.608 0.000 0.855 29 Q CB 2.805 31.282 28.738 -0.434 0.000 1.367 29 Q HN 0.571 nan 8.270 nan 0.000 0.406 30 V N 2.221 121.796 119.914 -0.565 0.000 2.735 30 V HA 0.550 4.670 4.120 0.000 0.000 0.310 30 V C -0.398 175.340 176.094 -0.594 0.000 1.061 30 V CA -0.808 61.084 62.300 -0.681 0.000 0.913 30 V CB 2.179 33.478 31.823 -0.873 0.000 1.005 30 V HN 0.577 nan 8.190 nan 0.000 0.428 31 V N 4.657 124.237 119.914 -0.556 0.000 2.294 31 V HA 0.413 4.533 4.120 0.000 0.000 0.272 31 V C -0.630 175.208 176.094 -0.427 0.000 1.027 31 V CA -0.491 61.584 62.300 -0.375 0.000 0.823 31 V CB 0.371 32.028 31.823 -0.276 0.000 1.030 31 V HN 0.724 nan 8.190 nan 0.000 0.457 32 Y N 2.045 122.175 120.300 -0.283 0.000 2.340 32 Y HA 0.440 4.990 4.550 -0.000 0.000 0.327 32 Y C 0.546 176.280 175.900 -0.276 0.000 1.321 32 Y CA -0.663 57.229 58.100 -0.348 0.000 1.433 32 Y CB 0.710 38.722 38.460 -0.747 0.000 1.373 32 Y HN 0.596 nan 8.280 nan 0.000 0.538 33 D N 0.593 120.942 120.400 -0.085 0.000 2.308 33 D HA 0.367 5.007 4.640 0.000 0.000 0.242 33 D C -1.799 174.543 176.300 0.071 0.000 1.059 33 D CA -0.473 53.433 54.000 -0.158 0.000 0.830 33 D CB 0.964 41.447 40.800 -0.530 0.000 1.161 33 D HN 0.322 nan 8.370 nan 0.000 0.494 34 L N 4.329 125.623 121.223 0.118 0.000 2.337 34 L HA 0.452 4.792 4.340 0.000 0.000 0.269 34 L C -0.620 176.316 176.870 0.110 0.000 1.018 34 L CA -0.280 54.649 54.840 0.148 0.000 0.876 34 L CB -0.157 42.012 42.059 0.183 0.000 1.236 34 L HN 0.666 nan 8.230 nan 0.000 0.436 35 N N 3.985 122.746 118.700 0.101 0.000 2.714 35 N HA -0.192 4.548 4.740 0.000 0.000 0.253 35 N C 0.957 176.533 175.510 0.110 0.000 1.024 35 N CA 0.858 53.964 53.050 0.094 0.000 0.726 35 N CB -1.051 37.472 38.487 0.060 0.000 0.908 35 N HN 1.143 nan 8.380 nan 0.000 0.542 36 G N -2.285 106.607 108.800 0.154 0.000 2.195 36 G HA2 -0.300 3.660 3.960 0.000 0.000 0.246 36 G HA3 -0.300 3.660 3.960 0.000 0.000 0.246 36 G C 0.056 175.033 174.900 0.129 0.000 0.984 36 G CA 0.319 45.520 45.100 0.168 0.000 0.633 36 G HN 0.542 nan 8.290 nan 0.000 0.525 37 S N 1.350 117.110 115.700 0.100 0.000 2.503 37 S HA 0.688 5.158 4.470 0.000 0.000 0.301 37 S C -2.664 171.973 174.600 0.062 0.000 1.087 37 S CA -1.106 57.142 58.200 0.079 0.000 1.042 37 S CB 2.453 65.705 63.200 0.087 0.000 1.043 37 S HN 0.105 nan 8.310 nan 0.000 0.489 38 P HA 0.190 nan 4.420 nan 0.000 0.271 38 P C -1.538 175.799 177.300 0.061 0.000 1.216 38 P CA -0.014 63.081 63.100 -0.008 0.000 0.771 38 P CB 0.178 31.852 31.700 -0.042 0.000 0.864 39 Y N 3.496 123.749 120.300 -0.079 0.000 2.332 39 Y HA 0.370 4.920 4.550 0.000 0.000 0.326 39 Y C -0.861 174.981 175.900 -0.097 0.000 0.978 39 Y CA -0.987 57.081 58.100 -0.053 0.000 1.205 39 Y CB 1.137 39.591 38.460 -0.010 0.000 1.131 39 Y HN 0.020 nan 8.280 nan 0.000 0.462 40 V N 7.186 126.874 119.914 -0.377 0.000 2.397 40 V HA 0.302 4.422 4.120 0.000 0.000 0.262 40 V C 0.997 176.932 176.094 -0.265 0.000 1.047 40 V CA 0.214 62.344 62.300 -0.284 0.000 1.003 40 V CB 0.108 31.771 31.823 -0.266 0.000 1.037 40 V HN 0.977 nan 8.190 nan 0.000 0.480 41 G N 3.756 112.530 108.800 -0.043 0.000 2.606 41 G HA2 0.277 4.237 3.960 0.000 0.000 0.252 41 G HA3 0.277 4.237 3.960 0.000 0.000 0.252 41 G C -0.135 174.721 174.900 -0.073 0.000 1.206 41 G CA -0.352 44.814 45.100 0.110 0.000 0.861 41 G HN 0.727 nan 8.290 nan 0.000 0.561 42 Q N -0.185 119.585 119.800 -0.050 0.000 2.337 42 Q HA 0.003 4.343 4.340 0.000 0.000 0.270 42 Q C -0.118 175.516 176.000 -0.612 0.000 1.002 42 Q CA -0.439 55.219 55.803 -0.241 0.000 0.888 42 Q CB 0.389 29.061 28.738 -0.108 0.000 1.222 42 Q HN 0.497 nan 8.270 nan 0.000 0.400 43 N N 2.930 121.356 118.700 -0.457 0.000 2.401 43 N HA 0.031 4.771 4.740 0.000 0.000 0.255 43 N C -1.427 173.795 175.510 -0.480 0.000 1.110 43 N CA -0.063 52.712 53.050 -0.459 0.000 0.949 43 N CB 0.390 38.718 38.487 -0.265 0.000 1.110 43 N HN 0.472 nan 8.380 nan 0.000 0.490 44 H N 3.075 122.009 119.070 -0.226 0.000 2.782 44 H HA 0.257 4.813 4.556 -0.000 0.000 0.285 44 H C -0.029 175.178 175.328 -0.203 0.000 1.093 44 H CA -0.011 55.880 56.048 -0.262 0.000 1.410 44 H CB 0.589 29.982 29.762 -0.614 0.000 1.439 44 H HN 0.380 nan 8.280 nan 0.000 0.469 45 K N 1.223 121.605 120.400 -0.031 0.000 2.221 45 K HA 0.302 4.622 4.320 0.000 0.000 0.243 45 K C 0.336 176.913 176.600 -0.039 0.000 0.968 45 K CA -0.799 55.458 56.287 -0.050 0.000 0.846 45 K CB 2.204 34.691 32.500 -0.021 0.000 1.141 45 K HN 0.408 nan 8.250 nan 0.000 0.434 46 S N 0.813 116.458 115.700 -0.092 0.000 2.576 46 S HA 0.082 4.552 4.470 0.000 0.000 0.276 46 S C 0.822 175.492 174.600 0.117 0.000 1.339 46 S CA -0.464 57.670 58.200 -0.110 0.000 1.039 46 S CB 0.178 63.300 63.200 -0.129 0.000 0.902 46 S HN 0.456 nan 8.310 nan 0.000 0.516 47 F N 2.811 122.765 119.950 0.005 0.000 2.333 47 F HA 0.133 4.660 4.527 0.000 0.000 0.300 47 F C 1.109 176.906 175.800 -0.005 0.000 1.083 47 F CA 0.103 58.125 58.000 0.037 0.000 1.395 47 F CB -1.056 38.018 39.000 0.124 0.000 1.056 47 F HN 0.552 nan 8.300 nan 0.000 0.529 48 I N -3.018 117.620 120.570 0.114 0.000 3.237 48 I HA 0.672 4.842 4.170 0.000 0.000 0.308 48 I C 0.245 176.408 176.117 0.077 0.000 1.093 48 I CA -0.790 60.485 61.300 -0.041 0.000 1.001 48 I CB 1.935 39.717 38.000 -0.364 0.000 1.245 48 I HN -0.120 nan 8.210 nan 0.000 0.485 49 T N -2.364 112.158 114.554 -0.053 0.000 2.762 49 T HA 0.714 5.064 4.350 0.000 0.000 0.272 49 T C 0.650 175.176 174.700 -0.290 0.000 0.982 49 T CA -0.337 61.746 62.100 -0.028 0.000 1.013 49 T CB 0.963 69.816 68.868 -0.025 0.000 1.309 49 T HN 1.845 nan 8.240 nan 0.000 0.572 50 G N -0.167 108.502 108.800 -0.217 0.000 2.131 50 G HA2 -0.107 3.853 3.960 0.000 0.000 0.201 50 G HA3 -0.107 3.853 3.960 0.000 0.000 0.201 50 G C -0.284 174.367 174.900 -0.414 0.000 1.000 50 G CA -0.342 44.570 45.100 -0.313 0.000 0.680 50 G HN 0.621 nan 8.290 nan 0.000 0.514 51 F N 0.575 120.478 119.950 -0.077 0.000 2.411 51 F HA 0.688 5.215 4.527 -0.000 0.000 0.324 51 F C 1.019 176.707 175.800 -0.186 0.000 1.086 51 F CA -0.384 57.546 58.000 -0.117 0.000 1.028 51 F CB 1.465 40.423 39.000 -0.070 0.000 1.284 51 F HN -0.071 nan 8.300 nan 0.000 0.501 52 T N 3.973 118.446 114.554 -0.135 0.000 2.743 52 T HA 0.303 4.653 4.350 0.000 0.000 0.292 52 T C -2.575 172.025 174.700 -0.167 0.000 0.972 52 T CA -1.361 60.590 62.100 -0.249 0.000 0.967 52 T CB 0.993 69.557 68.868 -0.507 0.000 0.926 52 T HN 0.210 nan 8.240 nan 0.000 0.459 53 P HA 0.384 nan 4.420 nan 0.000 0.274 53 P C -1.064 176.224 177.300 -0.020 0.000 1.231 53 P CA -0.383 62.692 63.100 -0.041 0.000 0.790 53 P CB 0.991 32.663 31.700 -0.047 0.000 0.951 54 V N 2.596 122.473 119.914 -0.063 0.000 2.733 54 V HA 0.357 4.477 4.120 0.000 0.000 0.306 54 V C -0.030 175.970 176.094 -0.157 0.000 1.084 54 V CA -0.625 61.609 62.300 -0.111 0.000 0.905 54 V CB 2.115 33.754 31.823 -0.308 0.000 1.010 54 V HN 0.540 nan 8.190 nan 0.000 0.424 55 K N 4.872 125.208 120.400 -0.106 0.000 2.274 55 K HA 0.687 5.007 4.320 0.000 0.000 0.262 55 K C -1.281 175.261 176.600 -0.097 0.000 0.961 55 K CA -0.601 55.612 56.287 -0.123 0.000 0.833 55 K CB 1.314 33.760 32.500 -0.090 0.000 1.102 55 K HN 0.690 nan 8.250 nan 0.000 0.436 56 I N 3.590 124.053 120.570 -0.177 0.000 2.388 56 I HA 0.131 4.301 4.170 0.000 0.000 0.281 56 I C -0.537 175.426 176.117 -0.256 0.000 1.046 56 I CA -0.513 60.646 61.300 -0.235 0.000 1.187 56 I CB 1.690 39.466 38.000 -0.374 0.000 1.351 56 I HN 0.468 nan 8.210 nan 0.000 0.472 57 S N 7.159 122.776 115.700 -0.137 0.000 2.430 57 S HA 0.522 4.992 4.470 0.000 0.000 0.289 57 S C -0.016 174.547 174.600 -0.060 0.000 1.143 57 S CA -0.545 57.599 58.200 -0.093 0.000 1.067 57 S CB 0.600 63.783 63.200 -0.028 0.000 0.964 57 S HN 0.362 nan 8.310 nan 0.000 0.485 58 L N 2.416 123.598 121.223 -0.069 0.000 2.357 58 L HA 0.375 4.715 4.340 0.000 0.000 0.273 58 L C 0.777 177.708 176.870 0.100 0.000 1.080 58 L CA -0.686 54.163 54.840 0.015 0.000 0.803 58 L CB 0.602 42.670 42.059 0.015 0.000 1.174 58 L HN 0.497 nan 8.230 nan 0.000 0.443 59 D N 2.502 122.979 120.400 0.127 0.000 2.688 59 D HA 0.025 4.665 4.640 0.000 0.000 0.228 59 D C -0.304 176.093 176.300 0.161 0.000 1.116 59 D CA -0.234 53.842 54.000 0.126 0.000 1.023 59 D CB -0.147 40.711 40.800 0.098 0.000 1.100 59 D HN 0.179 nan 8.370 nan 0.000 0.487 60 F N 2.345 122.322 119.950 0.045 0.000 2.518 60 F HA 0.188 4.715 4.527 0.000 0.000 0.359 60 F C -1.325 174.508 175.800 0.054 0.000 1.118 60 F CA -1.404 56.630 58.000 0.058 0.000 1.287 60 F CB 1.028 40.052 39.000 0.040 0.000 1.132 60 F HN 0.143 nan 8.300 nan 0.000 0.587 61 P HA 0.035 nan 4.420 nan 0.000 0.257 61 P C 1.103 178.244 177.300 -0.265 0.000 1.241 61 P CA 0.727 63.244 63.100 -0.971 0.000 0.816 61 P CB 0.148 31.182 31.700 -1.109 0.000 1.150 62 S N -0.968 114.677 115.700 -0.091 0.000 2.453 62 S HA -0.087 4.383 4.470 0.000 0.000 0.231 62 S C 0.858 175.546 174.600 0.147 0.000 1.005 62 S CA 0.213 58.436 58.200 0.038 0.000 0.949 62 S CB -0.566 62.649 63.200 0.025 0.000 0.774 62 S HN 0.285 nan 8.310 nan 0.000 0.510 63 E N 0.311 120.598 120.200 0.144 0.000 2.151 63 E HA 0.510 4.860 4.350 0.000 0.000 0.275 63 E C -1.334 175.414 176.600 0.246 0.000 0.936 63 E CA -1.106 55.374 56.400 0.133 0.000 0.777 63 E CB 0.935 30.701 29.700 0.111 0.000 1.108 63 E HN 0.569 nan 8.360 nan 0.000 0.401 64 Y N 1.502 121.873 120.300 0.118 0.000 2.588 64 Y HA 0.506 5.056 4.550 -0.000 0.000 0.343 64 Y C -0.751 175.233 175.900 0.141 0.000 1.065 64 Y CA -1.432 56.749 58.100 0.136 0.000 1.038 64 Y CB 0.601 39.137 38.460 0.127 0.000 1.297 64 Y HN 0.286 nan 8.280 nan 0.000 0.467 65 I N 3.399 124.120 120.570 0.251 0.000 2.556 65 I HA 0.072 4.242 4.170 0.000 0.000 0.284 65 I C 0.636 176.897 176.117 0.241 0.000 1.114 65 I CA 0.440 61.872 61.300 0.221 0.000 1.418 65 I CB 0.938 39.095 38.000 0.262 0.000 1.394 65 I HN 0.857 nan 8.210 nan 0.000 0.552 66 M N 4.012 123.713 119.600 0.168 0.000 2.571 66 M HA 0.201 4.681 4.480 0.000 0.000 0.259 66 M C 0.412 176.809 176.300 0.161 0.000 1.205 66 M CA 0.549 55.944 55.300 0.158 0.000 1.138 66 M CB 0.555 33.201 32.600 0.075 0.000 1.329 66 M HN 0.584 nan 8.290 nan 0.000 0.503 67 E N 0.425 120.732 120.200 0.178 0.000 2.352 67 E HA 0.469 4.819 4.350 0.000 0.000 0.280 67 E C -1.800 174.933 176.600 0.222 0.000 0.930 67 E CA -0.540 55.961 56.400 0.168 0.000 0.765 67 E CB 2.795 32.554 29.700 0.099 0.000 1.219 67 E HN -0.124 nan 8.360 nan 0.000 0.434 68 V N 3.142 123.197 119.914 0.234 0.000 2.487 68 V HA 0.605 4.725 4.120 0.000 0.000 0.298 68 V C -0.462 175.691 176.094 0.099 0.000 1.028 68 V CA -0.383 62.077 62.300 0.267 0.000 0.860 68 V CB 1.440 33.574 31.823 0.518 0.000 0.991 68 V HN 0.770 nan 8.190 nan 0.000 0.427 69 S N 2.722 118.343 115.700 -0.131 0.000 2.651 69 S HA 1.046 5.516 4.470 0.000 0.000 0.279 69 S C -0.282 173.887 174.600 -0.717 0.000 1.148 69 S CA -0.160 57.753 58.200 -0.478 0.000 0.837 69 S CB 2.459 65.447 63.200 -0.354 0.000 1.138 69 S HN 1.589 nan 8.310 nan 0.000 0.478 70 G N -0.482 107.595 108.800 -1.205 0.000 2.325 70 G HA2 0.484 4.444 3.960 0.000 0.000 0.295 70 G HA3 0.484 4.444 3.960 0.000 0.000 0.295 70 G C -2.607 171.878 174.900 -0.691 0.000 1.274 70 G CA -0.711 43.947 45.100 -0.735 0.000 0.857 70 G HN 0.671 nan 8.290 nan 0.000 0.499 71 Y N -0.005 120.282 120.300 -0.020 0.000 2.477 71 Y HA 0.661 5.211 4.550 0.000 0.000 0.347 71 Y C 0.439 176.504 175.900 0.275 0.000 0.981 71 Y CA -0.258 57.921 58.100 0.131 0.000 1.033 71 Y CB 2.845 41.322 38.460 0.028 0.000 1.245 71 Y HN 0.724 nan 8.280 nan 0.000 0.455 72 T N -0.475 114.336 114.554 0.429 0.000 2.829 72 T HA 0.925 5.275 4.350 0.000 0.000 0.280 72 T C -0.047 174.775 174.700 0.203 0.000 0.999 72 T CA -0.559 61.712 62.100 0.284 0.000 0.983 72 T CB 1.786 70.787 68.868 0.221 0.000 0.968 72 T HN 0.937 nan 8.240 nan 0.000 0.446 73 G N 1.086 109.966 108.800 0.134 0.000 2.782 73 G HA2 0.487 4.447 3.960 0.000 0.000 0.304 73 G HA3 0.487 4.447 3.960 0.000 0.000 0.304 73 G C -1.675 173.257 174.900 0.053 0.000 1.315 73 G CA -1.064 44.086 45.100 0.083 0.000 0.791 73 G HN 0.854 nan 8.290 nan 0.000 0.519 74 N N -0.795 117.918 118.700 0.023 0.000 2.408 74 N HA 0.555 5.295 4.740 0.000 0.000 0.280 74 N C -1.356 174.134 175.510 -0.032 0.000 1.002 74 N CA -0.339 52.721 53.050 0.017 0.000 0.907 74 N CB 1.918 40.414 38.487 0.014 0.000 1.161 74 N HN 0.173 nan 8.380 nan 0.000 0.488 75 V N 2.475 122.368 119.914 -0.034 0.000 2.488 75 V HA 0.208 4.328 4.120 0.000 0.000 0.293 75 V C 0.447 176.582 176.094 0.068 0.000 1.027 75 V CA -0.572 61.641 62.300 -0.144 0.000 0.862 75 V CB 1.174 32.648 31.823 -0.583 0.000 1.008 75 V HN 0.884 nan 8.190 nan 0.000 0.428 76 S N 3.847 119.604 115.700 0.096 0.000 3.587 76 S HA -0.202 4.268 4.470 0.000 0.000 0.337 76 S C 1.460 176.104 174.600 0.073 0.000 1.119 76 S CA 1.469 59.789 58.200 0.201 0.000 0.976 76 S CB -1.158 62.325 63.200 0.472 0.000 0.922 76 S HN 2.661 nan 8.310 nan 0.000 0.503 77 G N -1.480 107.310 108.800 -0.017 0.000 2.176 77 G HA2 -0.305 3.655 3.960 0.000 0.000 0.253 77 G HA3 -0.305 3.655 3.960 0.000 0.000 0.253 77 G C -0.201 174.556 174.900 -0.238 0.000 0.979 77 G CA 0.443 45.445 45.100 -0.164 0.000 0.641 77 G HN 0.838 nan 8.290 nan 0.000 0.530 78 Y N -0.424 119.942 120.300 0.111 0.000 2.387 78 Y HA 0.597 5.147 4.550 -0.000 0.000 0.336 78 Y C 0.628 176.585 175.900 0.095 0.000 1.067 78 Y CA -1.060 57.118 58.100 0.129 0.000 1.114 78 Y CB 2.048 40.639 38.460 0.219 0.000 1.208 78 Y HN 0.039 nan 8.280 nan 0.000 0.458 79 V N 5.098 125.164 119.914 0.253 0.000 2.432 79 V HA 0.497 4.617 4.120 0.000 0.000 0.271 79 V C -0.033 176.180 176.094 0.199 0.000 1.046 79 V CA -0.351 62.053 62.300 0.174 0.000 0.945 79 V CB 0.501 32.405 31.823 0.135 0.000 0.992 79 V HN 0.655 nan 8.190 nan 0.000 0.471 80 V N 3.327 123.335 119.914 0.158 0.000 3.165 80 V HA 0.654 4.774 4.120 0.000 0.000 0.309 80 V C -0.530 175.653 176.094 0.148 0.000 1.267 80 V CA -0.949 61.448 62.300 0.162 0.000 1.067 80 V CB 2.143 34.069 31.823 0.171 0.000 1.082 80 V HN 0.308 nan 8.190 nan 0.000 0.451 81 V N 2.225 122.231 119.914 0.153 0.000 2.372 81 V HA 0.395 4.515 4.120 0.000 0.000 0.261 81 V C 1.384 177.560 176.094 0.136 0.000 1.055 81 V CA -0.105 62.303 62.300 0.179 0.000 0.930 81 V CB 0.060 31.966 31.823 0.139 0.000 1.031 81 V HN 0.892 nan 8.190 nan 0.000 0.479 82 R N 2.196 122.783 120.500 0.145 0.000 2.161 82 R HA 0.145 4.485 4.340 0.000 0.000 0.213 82 R C 0.840 177.204 176.300 0.107 0.000 1.055 82 R CA 0.460 56.611 56.100 0.085 0.000 0.996 82 R CB 0.354 30.682 30.300 0.045 0.000 0.901 82 R HN 0.582 nan 8.270 nan 0.000 0.456 83 S N -0.177 115.616 115.700 0.155 0.000 2.564 83 S HA 0.589 5.059 4.470 0.000 0.000 0.274 83 S C -1.980 172.658 174.600 0.064 0.000 1.124 83 S CA -0.743 57.520 58.200 0.105 0.000 0.869 83 S CB 1.429 64.709 63.200 0.133 0.000 1.105 83 S HN -0.021 nan 8.310 nan 0.000 0.472 84 L N 2.280 123.488 121.223 -0.025 0.000 2.482 84 L HA 0.722 5.062 4.340 0.000 0.000 0.263 84 L C -0.875 175.841 176.870 -0.256 0.000 0.957 84 L CA 0.132 54.879 54.840 -0.155 0.000 0.836 84 L CB 2.192 44.155 42.059 -0.160 0.000 1.324 84 L HN 0.816 nan 8.230 nan 0.000 0.406 85 T N 3.476 117.781 114.554 -0.416 0.000 2.921 85 T HA 0.640 4.990 4.350 0.000 0.000 0.297 85 T C -1.275 173.191 174.700 -0.390 0.000 1.013 85 T CA -0.198 61.696 62.100 -0.344 0.000 0.990 85 T CB 0.865 69.598 68.868 -0.225 0.000 1.023 85 T HN 0.113 nan 8.240 nan 0.000 0.447 86 F N 2.517 122.576 119.950 0.181 0.000 2.427 86 F HA 0.521 5.048 4.527 -0.000 0.000 0.348 86 F C 0.397 176.345 175.800 0.248 0.000 1.125 86 F CA -1.095 57.037 58.000 0.219 0.000 0.989 86 F CB 1.540 40.671 39.000 0.219 0.000 1.165 86 F HN 0.247 nan 8.300 nan 0.000 0.442 87 K N 3.026 123.613 120.400 0.311 0.000 2.293 87 K HA 0.504 4.824 4.320 0.000 0.000 0.267 87 K C -0.042 176.679 176.600 0.201 0.000 1.010 87 K CA -0.323 56.093 56.287 0.216 0.000 0.875 87 K CB 1.022 33.586 32.500 0.106 0.000 1.106 87 K HN 0.798 nan 8.250 nan 0.000 0.450 88 T N -0.140 114.534 114.554 0.200 0.000 2.893 88 T HA 0.168 4.518 4.350 0.000 0.000 0.279 88 T C 1.119 175.800 174.700 -0.031 0.000 0.991 88 T CA -0.696 61.456 62.100 0.088 0.000 0.950 88 T CB 0.729 69.689 68.868 0.154 0.000 1.223 88 T HN 0.662 nan 8.240 nan 0.000 0.585 89 N N -0.182 118.401 118.700 -0.195 0.000 2.521 89 N HA 0.005 4.745 4.740 0.000 0.000 0.188 89 N C 0.889 176.346 175.510 -0.087 0.000 1.146 89 N CA 0.269 53.201 53.050 -0.197 0.000 0.893 89 N CB -0.027 38.219 38.487 -0.402 0.000 0.975 89 N HN 0.644 nan 8.380 nan 0.000 0.451 90 K N -0.846 119.534 120.400 -0.034 0.000 2.462 90 K HA 0.239 4.559 4.320 0.000 0.000 0.201 90 K C 0.216 176.808 176.600 -0.013 0.000 1.268 90 K CA 0.111 56.395 56.287 -0.005 0.000 0.933 90 K CB 1.255 33.772 32.500 0.028 0.000 1.162 90 K HN 0.004 nan 8.250 nan 0.000 0.527 91 K N 0.218 120.616 120.400 -0.002 0.000 2.578 91 K HA 0.255 4.575 4.320 0.000 0.000 0.287 91 K C -1.650 174.870 176.600 -0.133 0.000 1.010 91 K CA -0.450 55.758 56.287 -0.133 0.000 0.889 91 K CB 2.397 34.718 32.500 -0.298 0.000 1.514 91 K HN -0.214 nan 8.250 nan 0.000 0.424 92 T N 1.873 116.278 114.554 -0.249 0.000 2.770 92 T HA 0.443 4.793 4.350 0.000 0.000 0.283 92 T C -1.493 173.054 174.700 -0.254 0.000 0.988 92 T CA -0.334 61.692 62.100 -0.124 0.000 0.957 92 T CB 0.179 68.992 68.868 -0.091 0.000 0.930 92 T HN 0.269 nan 8.240 nan 0.000 0.443 93 Y N 2.056 122.396 120.300 0.066 0.000 2.369 93 Y HA 0.629 5.179 4.550 -0.000 0.000 0.337 93 Y C 0.972 176.781 175.900 -0.153 0.000 0.961 93 Y CA -0.208 57.955 58.100 0.105 0.000 1.186 93 Y CB 1.323 39.983 38.460 0.334 0.000 1.139 93 Y HN 1.076 nan 8.280 nan 0.000 0.494 94 G N 3.463 111.949 108.800 -0.524 0.000 2.362 94 G HA2 -0.037 3.923 3.960 0.000 0.000 0.517 94 G HA3 -0.037 3.923 3.960 0.000 0.000 0.517 94 G C -3.020 171.554 174.900 -0.543 0.000 1.256 94 G CA -1.370 43.058 45.100 -1.119 0.000 1.027 94 G HN 0.463 nan 8.290 nan 0.000 0.491 95 P HA 0.521 nan 4.420 nan 0.000 0.272 95 P C -1.473 175.437 177.300 -0.651 0.000 1.223 95 P CA 0.107 62.934 63.100 -0.455 0.000 0.784 95 P CB 0.492 32.064 31.700 -0.213 0.000 0.923 96 Y N -0.002 120.137 120.300 -0.268 0.000 2.376 96 Y HA 0.555 5.105 4.550 0.000 0.000 0.340 96 Y C 1.226 176.865 175.900 -0.435 0.000 0.965 96 Y CA 0.511 58.268 58.100 -0.570 0.000 1.078 96 Y CB 1.802 39.951 38.460 -0.518 0.000 1.193 96 Y HN 0.944 nan 8.280 nan 0.000 0.452 97 G N 0.451 109.039 108.800 -0.353 0.000 2.472 97 G HA2 -0.083 3.877 3.960 0.000 0.000 0.205 97 G HA3 -0.083 3.877 3.960 0.000 0.000 0.205 97 G C -1.783 173.143 174.900 0.042 0.000 1.270 97 G CA -0.782 44.360 45.100 0.070 0.000 0.974 97 G HN 0.577 nan 8.290 nan 0.000 0.542 98 V N 1.482 121.418 119.914 0.037 0.000 2.370 98 V HA 0.541 4.661 4.120 0.000 0.000 0.279 98 V C 1.125 177.143 176.094 -0.127 0.000 1.029 98 V CA 0.466 62.745 62.300 -0.035 0.000 0.870 98 V CB 1.158 32.959 31.823 -0.038 0.000 0.984 98 V HN 1.433 nan 8.190 nan 0.000 0.451 99 T N 0.844 115.262 114.554 -0.226 0.000 4.098 99 T HA 0.412 4.762 4.350 0.000 0.000 0.291 99 T C 0.129 174.298 174.700 -0.884 0.000 1.440 99 T CA -0.243 61.527 62.100 -0.549 0.000 1.164 99 T CB -0.095 68.559 68.868 -0.356 0.000 1.313 99 T HN 0.441 nan 8.240 nan 0.000 0.951 100 S N 0.466 115.741 115.700 -0.709 0.000 2.540 100 S HA 0.876 5.346 4.470 0.000 0.000 0.275 100 S C 0.278 174.750 174.600 -0.213 0.000 1.123 100 S CA 0.158 58.089 58.200 -0.448 0.000 0.907 100 S CB 1.623 64.701 63.200 -0.204 0.000 1.081 100 S HN 1.301 nan 8.310 nan 0.000 0.476 101 G N 1.623 110.402 108.800 -0.036 0.000 2.295 101 G HA2 0.036 3.996 3.960 0.000 0.000 0.195 101 G HA3 0.036 3.996 3.960 0.000 0.000 0.195 101 G C -0.736 174.327 174.900 0.272 0.000 1.269 101 G CA -0.181 44.996 45.100 0.130 0.000 1.170 101 G HN 1.136 nan 8.290 nan 0.000 0.511 102 T N 1.442 116.163 114.554 0.279 0.000 2.795 102 T HA 0.724 5.074 4.350 0.000 0.000 0.282 102 T C -2.529 172.299 174.700 0.214 0.000 0.980 102 T CA -1.181 61.057 62.100 0.231 0.000 1.012 102 T CB 2.399 71.354 68.868 0.144 0.000 0.936 102 T HN 0.605 nan 8.240 nan 0.000 0.457 103 P HA 0.522 nan 4.420 nan 0.000 0.279 103 P C -1.106 176.128 177.300 -0.110 0.000 1.252 103 P CA -0.597 62.244 63.100 -0.431 0.000 0.811 103 P CB 0.693 32.024 31.700 -0.614 0.000 1.035 104 F N -0.696 119.117 119.950 -0.228 0.000 2.631 104 F HA 0.647 5.174 4.527 -0.000 0.000 0.308 104 F C -1.438 174.308 175.800 -0.089 0.000 1.097 104 F CA -0.987 56.951 58.000 -0.103 0.000 0.952 104 F CB 1.831 40.810 39.000 -0.035 0.000 1.307 104 F HN 0.495 nan 8.300 nan 0.000 0.450 105 N N 2.058 120.791 118.700 0.055 0.000 2.504 105 N HA 0.567 5.307 4.740 0.000 0.000 0.268 105 N C -2.593 172.992 175.510 0.125 0.000 1.184 105 N CA -0.925 52.119 53.050 -0.010 0.000 0.875 105 N CB 2.660 41.085 38.487 -0.104 0.000 1.630 105 N HN 0.894 nan 8.380 nan 0.000 0.486 106 L N 1.609 122.920 121.223 0.146 0.000 2.401 106 L HA 0.604 4.944 4.340 0.000 0.000 0.263 106 L C -2.949 173.993 176.870 0.119 0.000 1.004 106 L CA -1.455 53.469 54.840 0.140 0.000 0.881 106 L CB 1.335 43.501 42.059 0.179 0.000 1.219 106 L HN 0.495 nan 8.230 nan 0.000 0.441 107 P HA 0.485 nan 4.420 nan 0.000 0.288 107 P C -1.022 176.329 177.300 0.085 0.000 1.267 107 P CA -0.174 62.974 63.100 0.080 0.000 0.815 107 P CB 1.312 33.043 31.700 0.053 0.000 0.989 108 I N 2.230 122.861 120.570 0.101 0.000 2.410 108 I HA 0.250 4.420 4.170 0.000 0.000 0.286 108 I C 1.169 177.343 176.117 0.096 0.000 1.009 108 I CA -0.339 61.021 61.300 0.100 0.000 1.111 108 I CB 1.940 40.016 38.000 0.127 0.000 1.262 108 I HN 0.338 nan 8.210 nan 0.000 0.443 109 E N 3.323 123.566 120.200 0.072 0.000 2.076 109 E HA -0.002 4.348 4.350 0.000 0.000 0.190 109 E C 0.451 177.093 176.600 0.069 0.000 0.979 109 E CA 0.756 57.195 56.400 0.066 0.000 0.807 109 E CB 0.316 30.044 29.700 0.047 0.000 0.761 109 E HN 0.477 nan 8.360 nan 0.000 0.454 110 N N -0.398 118.337 118.700 0.058 0.000 2.454 110 N HA 0.329 5.069 4.740 0.000 0.000 0.291 110 N C -0.873 174.662 175.510 0.041 0.000 1.079 110 N CA 0.434 53.511 53.050 0.046 0.000 0.893 110 N CB 1.889 40.393 38.487 0.030 0.000 1.512 110 N HN 0.199 nan 8.380 nan 0.000 0.497 111 G N 1.331 110.152 108.800 0.035 0.000 2.347 111 G HA2 0.142 4.102 3.960 0.000 0.000 0.477 111 G HA3 0.142 4.102 3.960 0.000 0.000 0.477 111 G C -2.101 172.829 174.900 0.050 0.000 1.349 111 G CA -0.869 44.251 45.100 0.033 0.000 1.000 111 G HN 0.474 nan 8.290 nan 0.000 0.605 112 L N -0.400 120.856 121.223 0.055 0.000 2.393 112 L HA 0.630 4.970 4.340 0.000 0.000 0.260 112 L C 0.076 177.006 176.870 0.099 0.000 1.002 112 L CA -1.057 53.835 54.840 0.087 0.000 0.818 112 L CB 2.394 44.493 42.059 0.065 0.000 1.369 112 L HN 0.546 nan 8.230 nan 0.000 0.412 113 I N 2.460 123.104 120.570 0.123 0.000 2.352 113 I HA 0.091 4.261 4.170 0.000 0.000 0.290 113 I C 0.805 176.979 176.117 0.095 0.000 1.036 113 I CA -0.183 61.164 61.300 0.077 0.000 1.336 113 I CB 1.291 39.334 38.000 0.072 0.000 1.407 113 I HN 0.453 nan 8.210 nan 0.000 0.497 114 V N 2.458 122.428 119.914 0.095 0.000 3.346 114 V HA 0.673 4.793 4.120 0.000 0.000 0.309 114 V C 0.383 176.572 176.094 0.158 0.000 1.457 114 V CA -0.022 62.367 62.300 0.149 0.000 1.069 114 V CB 0.024 31.905 31.823 0.098 0.000 0.944 114 V HN 0.836 nan 8.190 nan 0.000 0.449 115 G N -0.315 108.547 108.800 0.104 0.000 2.411 115 G HA2 0.575 4.535 3.960 0.000 0.000 0.295 115 G HA3 0.575 4.535 3.960 0.000 0.000 0.295 115 G C -1.911 173.086 174.900 0.160 0.000 1.542 115 G CA -0.571 44.615 45.100 0.143 0.000 0.814 115 G HN 0.061 nan 8.290 nan 0.000 0.557 116 F N 0.382 120.729 119.950 0.662 0.000 2.577 116 F HA 0.803 5.330 4.527 0.000 0.000 0.318 116 F C 0.347 176.467 175.800 0.534 0.000 1.065 116 F CA -0.649 57.748 58.000 0.661 0.000 0.929 116 F CB 3.037 42.528 39.000 0.820 0.000 1.237 116 F HN 0.676 nan 8.300 nan 0.000 0.468 117 K N 0.844 121.498 120.400 0.424 0.000 2.551 117 K HA 0.940 5.260 4.320 0.000 0.000 0.269 117 K C -0.935 175.326 176.600 -0.565 0.000 0.949 117 K CA -0.969 55.196 56.287 -0.203 0.000 0.849 117 K CB 2.551 35.066 32.500 0.024 0.000 1.411 117 K HN 0.857 nan 8.250 nan 0.000 0.432 118 G N 0.128 108.099 108.800 -1.383 0.000 2.435 118 G HA2 0.419 4.379 3.960 0.000 0.000 0.228 118 G HA3 0.419 4.379 3.960 0.000 0.000 0.228 118 G C -1.667 172.712 174.900 -0.869 0.000 1.198 118 G CA -0.183 44.431 45.100 -0.810 0.000 0.948 118 G HN 0.741 nan 8.290 nan 0.000 0.487 119 S N -1.044 114.247 115.700 -0.682 0.000 2.533 119 S HA 0.756 5.226 4.470 0.000 0.000 0.271 119 S C -1.620 172.859 174.600 -0.201 0.000 1.143 119 S CA -0.636 57.309 58.200 -0.424 0.000 0.891 119 S CB 1.220 63.943 63.200 -0.796 0.000 1.105 119 S HN 0.755 nan 8.310 nan 0.000 0.468 120 I N 3.656 124.155 120.570 -0.117 0.000 2.534 120 I HA 0.508 4.678 4.170 0.000 0.000 0.288 120 I C 0.764 176.560 176.117 -0.534 0.000 1.077 120 I CA -0.701 60.462 61.300 -0.229 0.000 1.051 120 I CB 1.997 39.897 38.000 -0.167 0.000 1.234 120 I HN 0.807 nan 8.210 nan 0.000 0.425 121 G N 3.697 112.099 108.800 -0.664 0.000 2.930 121 G HA2 0.141 4.101 3.960 0.000 0.000 0.209 121 G HA3 0.141 4.101 3.960 0.000 0.000 0.209 121 G C 0.729 174.996 174.900 -1.056 0.000 2.018 121 G CA 0.242 44.584 45.100 -1.263 0.000 0.751 121 G HN 0.563 nan 8.290 nan 0.000 0.770 122 Y N -1.167 118.646 120.300 -0.812 0.000 2.420 122 Y HA 0.121 4.671 4.550 -0.000 0.000 0.292 122 Y C 0.717 175.999 175.900 -1.031 0.000 1.119 122 Y CA -0.040 57.494 58.100 -0.944 0.000 1.229 122 Y CB 0.392 38.041 38.460 -1.352 0.000 1.026 122 Y HN 0.155 nan 8.280 nan 0.000 0.554 123 W N -0.950 120.333 121.300 -0.028 0.000 3.038 123 W HA 0.282 4.942 4.660 0.000 0.000 0.347 123 W C -1.243 175.194 176.519 -0.136 0.000 1.219 123 W CA -1.514 55.802 57.345 -0.048 0.000 1.142 123 W CB 0.520 30.018 29.460 0.064 0.000 1.484 123 W HN -0.451 nan 8.180 nan 0.000 0.586 124 L N 3.024 124.330 121.223 0.137 0.000 2.485 124 L HA 0.084 4.424 4.340 0.000 0.000 0.279 124 L C 1.067 177.963 176.870 0.045 0.000 1.124 124 L CA 0.850 55.696 54.840 0.009 0.000 0.888 124 L CB -0.353 41.678 42.059 -0.046 0.000 1.217 124 L HN 0.238 nan 8.230 nan 0.000 0.464 125 D N 4.440 124.812 120.400 -0.047 0.000 2.097 125 D HA -0.110 4.530 4.640 0.000 0.000 0.197 125 D C -0.213 176.154 176.300 0.112 0.000 0.984 125 D CA 1.991 55.997 54.000 0.010 0.000 0.826 125 D CB 0.016 40.765 40.800 -0.085 0.000 0.973 125 D HN 0.619 nan 8.370 nan 0.000 0.460 126 Y N -1.475 118.886 120.300 0.102 0.000 2.741 126 Y HA 0.477 5.027 4.550 0.000 0.000 0.339 126 Y C -1.522 174.496 175.900 0.198 0.000 1.226 126 Y CA -2.127 56.043 58.100 0.116 0.000 1.072 126 Y CB 0.544 39.009 38.460 0.008 0.000 1.331 126 Y HN -0.114 nan 8.280 nan 0.000 0.453 127 F N -1.087 118.950 119.950 0.146 0.000 2.693 127 F HA 0.911 5.438 4.527 -0.000 0.000 0.309 127 F C -1.533 174.308 175.800 0.068 0.000 1.129 127 F CA -1.321 56.715 58.000 0.061 0.000 0.948 127 F CB 1.548 40.539 39.000 -0.013 0.000 1.315 127 F HN 0.612 nan 8.300 nan 0.000 0.447 128 S N 1.682 117.315 115.700 -0.112 0.000 2.661 128 S HA 0.862 5.332 4.470 0.000 0.000 0.285 128 S C -1.153 173.428 174.600 -0.033 0.000 1.138 128 S CA -0.944 57.106 58.200 -0.249 0.000 0.855 128 S CB 2.049 65.125 63.200 -0.208 0.000 1.136 128 S HN 0.693 nan 8.310 nan 0.000 0.484 129 M N 1.577 121.107 119.600 -0.115 0.000 2.457 129 M HA 0.462 4.942 4.480 0.000 0.000 0.300 129 M C -1.849 174.391 176.300 -0.099 0.000 1.141 129 M CA -0.510 54.757 55.300 -0.054 0.000 0.901 129 M CB 1.777 34.354 32.600 -0.039 0.000 1.687 129 M HN 0.583 nan 8.290 nan 0.000 0.449 130 Y N 2.222 122.454 120.300 -0.113 0.000 2.316 130 Y HA 0.478 5.028 4.550 0.000 0.000 0.331 130 Y C -0.530 175.335 175.900 -0.059 0.000 1.083 130 Y CA -0.382 57.676 58.100 -0.070 0.000 1.206 130 Y CB 0.630 39.058 38.460 -0.054 0.000 1.195 130 Y HN 0.387 nan 8.280 nan 0.000 0.497 131 L N 2.582 123.854 121.223 0.082 0.000 2.346 131 L HA 0.691 5.031 4.340 0.000 0.000 0.274 131 L C -0.168 176.737 176.870 0.057 0.000 1.007 131 L CA -0.430 54.445 54.840 0.057 0.000 0.818 131 L CB 1.871 43.944 42.059 0.023 0.000 1.284 131 L HN 0.649 nan 8.230 nan 0.000 0.424 132 S N 1.887 117.617 115.700 0.051 0.000 2.615 132 S HA 0.738 5.208 4.470 0.000 0.000 0.269 132 S C -1.033 173.582 174.600 0.026 0.000 1.161 132 S CA -0.625 57.596 58.200 0.036 0.000 0.817 132 S CB 0.805 64.027 63.200 0.037 0.000 1.131 132 S HN 0.441 nan 8.310 nan 0.000 0.467 133 L N 0.000 121.231 121.223 0.014 0.000 2.949 133 L HA 0.000 4.340 4.340 0.000 0.000 0.249 133 L CA 0.000 54.843 54.840 0.004 0.000 0.813 133 L CB 0.000 42.059 42.059 0.001 0.000 0.961 133 L HN 0.000 nan 8.230 nan 0.000 0.502