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 1ws4_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 0.079 0.000 0.946 1 G CA 0.000 45.079 45.100 -0.035 0.000 0.502 2 K N 0.643 121.106 120.400 0.105 0.000 2.285 2 K HA 0.613 4.933 4.320 -0.000 0.000 0.286 2 K C 0.531 177.204 176.600 0.121 0.000 1.072 2 K CA -0.087 56.307 56.287 0.179 0.000 0.913 2 K CB 0.684 33.356 32.500 0.285 0.000 1.067 2 K HN 0.766 nan 8.250 nan 0.000 0.479 3 A N 4.169 127.048 122.820 0.098 0.000 2.386 3 A HA 0.451 4.771 4.320 -0.000 0.000 0.248 3 A C -0.493 177.169 177.584 0.130 0.000 1.082 3 A CA -0.306 51.754 52.037 0.037 0.000 0.789 3 A CB -0.058 18.968 19.000 0.044 0.000 1.025 3 A HN 0.739 nan 8.150 nan 0.000 0.490 4 F N -0.753 119.159 119.950 -0.064 0.000 2.645 4 F HA 0.756 5.283 4.527 -0.000 0.000 0.310 4 F C -1.209 174.593 175.800 0.003 0.000 1.102 4 F CA -1.248 56.698 58.000 -0.091 0.000 0.952 4 F CB 1.948 40.655 39.000 -0.487 0.000 1.326 4 F HN 0.396 nan 8.300 nan 0.000 0.456 5 D N 1.765 122.310 120.400 0.243 0.000 2.365 5 D HA 0.211 4.851 4.640 -0.000 0.000 0.235 5 D C -0.442 176.079 176.300 0.368 0.000 1.368 5 D CA -0.235 53.907 54.000 0.236 0.000 1.001 5 D CB 1.211 42.109 40.800 0.163 0.000 1.364 5 D HN 0.603 nan 8.370 nan 0.000 0.577 6 D N 2.098 122.806 120.400 0.512 0.000 2.224 6 D HA 0.180 4.820 4.640 -0.000 0.000 0.205 6 D C 1.374 177.796 176.300 0.203 0.000 0.965 6 D CA 1.545 55.837 54.000 0.485 0.000 0.852 6 D CB 0.065 41.276 40.800 0.685 0.000 0.947 6 D HN 0.759 nan 8.370 nan 0.000 0.494 7 G N 0.066 108.831 108.800 -0.059 0.000 2.627 7 G HA2 0.112 4.072 3.960 -0.000 0.000 0.214 7 G HA3 0.112 4.072 3.960 -0.000 0.000 0.214 7 G C -0.551 173.759 174.900 -0.983 0.000 1.331 7 G CA -0.327 44.440 45.100 -0.556 0.000 0.891 7 G HN 0.520 nan 8.290 nan 0.000 0.539 8 A N -0.726 121.473 122.820 -1.035 0.000 2.324 8 A HA 0.952 5.272 4.320 -0.000 0.000 0.330 8 A C -0.485 176.573 177.584 -0.876 0.000 1.165 8 A CA -0.164 51.403 52.037 -0.783 0.000 0.813 8 A CB 0.853 19.549 19.000 -0.507 0.000 1.197 8 A HN 1.256 nan 8.150 nan 0.000 0.484 9 F N -0.451 119.277 119.950 -0.370 0.000 2.900 9 F HA 0.478 5.005 4.527 -0.000 0.000 0.375 9 F C 1.613 177.354 175.800 -0.099 0.000 1.258 9 F CA -0.207 57.633 58.000 -0.267 0.000 1.094 9 F CB 0.935 39.739 39.000 -0.328 0.000 1.505 9 F HN 0.450 nan 8.300 nan 0.000 0.510 10 T N -0.513 114.160 114.554 0.199 0.000 3.054 10 T HA 0.468 4.818 4.350 -0.000 0.000 0.259 10 T C 0.375 175.206 174.700 0.218 0.000 1.092 10 T CA 0.829 63.025 62.100 0.160 0.000 1.121 10 T CB 0.038 69.003 68.868 0.161 0.000 0.912 10 T HN 0.830 nan 8.240 nan 0.000 0.489 11 G N 0.235 109.170 108.800 0.224 0.000 2.321 11 G HA2 0.516 4.476 3.960 -0.000 0.000 0.296 11 G HA3 0.516 4.476 3.960 -0.000 0.000 0.296 11 G C -2.184 172.800 174.900 0.140 0.000 1.287 11 G CA -1.014 44.232 45.100 0.244 0.000 0.846 11 G HN 0.199 nan 8.290 nan 0.000 0.508 12 I N 0.234 120.867 120.570 0.104 0.000 2.465 12 I HA 0.473 4.643 4.170 -0.000 0.000 0.291 12 I C 0.928 176.957 176.117 -0.146 0.000 1.014 12 I CA -0.785 60.502 61.300 -0.021 0.000 1.093 12 I CB 2.533 40.594 38.000 0.100 0.000 1.267 12 I HN 0.604 nan 8.210 nan 0.000 0.431 13 R N 2.540 122.866 120.500 -0.289 0.000 2.191 13 R HA 0.258 4.598 4.340 -0.000 0.000 0.196 13 R C 0.131 176.310 176.300 -0.203 0.000 0.991 13 R CA 0.241 56.197 56.100 -0.240 0.000 1.075 13 R CB 0.841 30.953 30.300 -0.313 0.000 1.040 13 R HN 0.613 nan 8.270 nan 0.000 0.526 14 E N 0.524 120.546 120.200 -0.296 0.000 2.363 14 E HA 0.294 4.644 4.350 -0.000 0.000 0.281 14 E C -1.677 174.654 176.600 -0.448 0.000 0.953 14 E CA -0.622 55.581 56.400 -0.329 0.000 0.778 14 E CB 1.638 31.172 29.700 -0.276 0.000 1.220 14 E HN -0.121 nan 8.360 nan 0.000 0.431 15 I N 3.101 123.370 120.570 -0.501 0.000 2.465 15 I HA 0.366 4.536 4.170 -0.000 0.000 0.291 15 I C -0.609 175.173 176.117 -0.560 0.000 1.014 15 I CA -0.567 60.346 61.300 -0.645 0.000 1.093 15 I CB 1.790 39.316 38.000 -0.791 0.000 1.267 15 I HN 0.352 nan 8.210 nan 0.000 0.431 16 N N 6.895 125.240 118.700 -0.592 0.000 2.442 16 N HA 0.702 5.442 4.740 -0.000 0.000 0.274 16 N C -1.267 173.982 175.510 -0.436 0.000 1.002 16 N CA -0.486 52.300 53.050 -0.439 0.000 0.910 16 N CB 2.389 40.656 38.487 -0.366 0.000 1.244 16 N HN 0.416 nan 8.380 nan 0.000 0.492 17 L N -0.558 120.486 121.223 -0.298 0.000 2.341 17 L HA 0.851 5.190 4.340 -0.000 0.000 0.254 17 L C -0.071 176.743 176.870 -0.093 0.000 1.040 17 L CA -0.937 53.809 54.840 -0.158 0.000 0.837 17 L CB 1.504 43.560 42.059 -0.005 0.000 1.425 17 L HN 0.424 nan 8.230 nan 0.000 0.414 18 S N -0.605 115.069 115.700 -0.043 0.000 2.569 18 S HA 0.926 5.396 4.470 -0.000 0.000 0.280 18 S C -1.155 173.524 174.600 0.133 0.000 1.111 18 S CA -0.448 57.753 58.200 0.002 0.000 0.887 18 S CB 1.637 64.784 63.200 -0.088 0.000 1.095 18 S HN 1.390 nan 8.310 nan 0.000 0.476 19 Y N -0.417 119.992 120.300 0.181 0.000 2.689 19 Y HA 0.797 5.347 4.550 -0.000 0.000 0.333 19 Y C -1.278 174.899 175.900 0.463 0.000 1.190 19 Y CA -1.170 57.122 58.100 0.320 0.000 1.063 19 Y CB 0.982 39.577 38.460 0.225 0.000 1.294 19 Y HN 0.835 nan 8.280 nan 0.000 0.466 20 N N 0.435 119.415 118.700 0.466 0.000 2.352 20 N HA 0.239 4.979 4.740 -0.000 0.000 0.291 20 N C 0.005 175.680 175.510 0.274 0.000 1.040 20 N CA -0.796 52.372 53.050 0.196 0.000 0.864 20 N CB 1.635 40.187 38.487 0.108 0.000 1.440 20 N HN 0.790 nan 8.380 nan 0.000 0.483 21 K N 1.763 122.296 120.400 0.222 0.000 2.442 21 K HA -0.103 4.216 4.320 -0.000 0.000 0.199 21 K C 0.160 176.822 176.600 0.104 0.000 1.044 21 K CA 1.435 57.850 56.287 0.213 0.000 0.941 21 K CB 0.132 32.734 32.500 0.170 0.000 0.759 21 K HN 0.630 nan 8.250 nan 0.000 0.472 22 E N 0.332 120.574 120.200 0.069 0.000 2.465 22 E HA 0.000 4.350 4.350 -0.000 0.000 0.209 22 E C 0.980 177.570 176.600 -0.017 0.000 0.951 22 E CA 0.809 57.221 56.400 0.021 0.000 0.997 22 E CB 0.928 30.636 29.700 0.014 0.000 1.025 22 E HN 0.581 nan 8.360 nan 0.000 0.500 23 T N -1.579 112.968 114.554 -0.013 0.000 3.330 23 T HA 0.679 5.029 4.350 -0.000 0.000 0.185 23 T C 0.629 175.209 174.700 -0.200 0.000 0.874 23 T CA 0.236 62.227 62.100 -0.182 0.000 1.268 23 T CB 0.459 69.190 68.868 -0.227 0.000 1.866 23 T HN 0.070 nan 8.240 nan 0.000 0.395 24 A N -0.123 122.642 122.820 -0.091 0.000 2.588 24 A HA 0.704 5.024 4.320 -0.000 0.000 0.309 24 A C -1.560 176.218 177.584 0.324 0.000 1.173 24 A CA -1.006 51.055 52.037 0.039 0.000 0.631 24 A CB -0.082 18.826 19.000 -0.152 0.000 1.364 24 A HN 0.569 nan 8.150 nan 0.000 0.526 25 I N 0.973 121.696 120.570 0.256 0.000 2.575 25 I HA 0.418 4.588 4.170 -0.000 0.000 0.285 25 I C 1.343 177.510 176.117 0.083 0.000 1.085 25 I CA 0.867 62.289 61.300 0.203 0.000 1.403 25 I CB 1.415 39.486 38.000 0.120 0.000 1.409 25 I HN 0.828 nan 8.210 nan 0.000 0.557 26 G N 4.603 113.201 108.800 -0.336 0.000 2.534 26 G HA2 0.096 4.056 3.960 -0.000 0.000 0.224 26 G HA3 0.096 4.056 3.960 -0.000 0.000 0.224 26 G C -0.007 174.600 174.900 -0.489 0.000 1.822 26 G CA -0.152 44.417 45.100 -0.885 0.000 0.805 26 G HN 0.537 nan 8.290 nan 0.000 0.649 27 D N -0.024 120.093 120.400 -0.471 0.000 2.313 27 D HA 0.464 5.104 4.640 -0.000 0.000 0.247 27 D C -1.502 174.756 176.300 -0.070 0.000 1.094 27 D CA 0.299 54.161 54.000 -0.230 0.000 0.925 27 D CB 2.295 42.963 40.800 -0.219 0.000 1.188 27 D HN 0.027 nan 8.370 nan 0.000 0.430 28 F N 1.128 120.926 119.950 -0.253 0.000 2.588 28 F HA 0.198 4.725 4.527 -0.000 0.000 0.318 28 F C -1.169 174.460 175.800 -0.284 0.000 1.155 28 F CA -0.468 57.377 58.000 -0.257 0.000 0.967 28 F CB 1.654 40.513 39.000 -0.235 0.000 1.236 28 F HN 0.086 nan 8.300 nan 0.000 0.455 29 Q N 5.376 124.689 119.800 -0.812 0.000 2.320 29 Q HA 0.647 4.987 4.340 -0.000 0.000 0.272 29 Q C -2.259 173.265 176.000 -0.793 0.000 1.023 29 Q CA -0.648 54.759 55.803 -0.661 0.000 0.855 29 Q CB 2.926 31.379 28.738 -0.475 0.000 1.367 29 Q HN 0.565 nan 8.270 nan 0.000 0.406 30 V N 2.471 121.991 119.914 -0.656 0.000 2.735 30 V HA 0.500 4.620 4.120 -0.000 0.000 0.310 30 V C -0.403 175.267 176.094 -0.708 0.000 1.061 30 V CA -0.789 61.047 62.300 -0.774 0.000 0.913 30 V CB 2.067 33.315 31.823 -0.960 0.000 1.005 30 V HN 0.596 nan 8.190 nan 0.000 0.428 31 V N 5.030 124.568 119.914 -0.627 0.000 2.333 31 V HA 0.417 4.537 4.120 -0.000 0.000 0.274 31 V C -0.603 175.181 176.094 -0.516 0.000 1.028 31 V CA -0.456 61.574 62.300 -0.451 0.000 0.851 31 V CB 0.504 32.134 31.823 -0.322 0.000 1.000 31 V HN 0.722 nan 8.190 nan 0.000 0.456 32 Y N 2.245 122.347 120.300 -0.331 0.000 2.408 32 Y HA 0.470 5.020 4.550 -0.000 0.000 0.324 32 Y C 0.462 176.176 175.900 -0.310 0.000 1.302 32 Y CA -0.610 57.261 58.100 -0.382 0.000 1.384 32 Y CB 0.854 38.833 38.460 -0.802 0.000 1.367 32 Y HN 0.605 nan 8.280 nan 0.000 0.525 33 D N 0.499 120.830 120.400 -0.115 0.000 2.192 33 D HA 0.414 5.054 4.640 -0.000 0.000 0.246 33 D C -1.823 174.521 176.300 0.073 0.000 1.042 33 D CA -0.473 53.413 54.000 -0.189 0.000 0.847 33 D CB 1.211 41.656 40.800 -0.591 0.000 1.186 33 D HN 0.338 nan 8.370 nan 0.000 0.461 34 L N 3.836 125.132 121.223 0.122 0.000 2.401 34 L HA 0.452 4.792 4.340 -0.000 0.000 0.263 34 L C -0.689 176.249 176.870 0.115 0.000 1.004 34 L CA -0.235 54.701 54.840 0.161 0.000 0.881 34 L CB 0.024 42.196 42.059 0.189 0.000 1.219 34 L HN 0.706 nan 8.230 nan 0.000 0.441 35 N N 3.854 122.618 118.700 0.106 0.000 2.727 35 N HA -0.198 4.542 4.740 -0.000 0.000 0.249 35 N C 0.935 176.513 175.510 0.114 0.000 1.048 35 N CA 0.893 54.001 53.050 0.097 0.000 0.714 35 N CB -1.025 37.499 38.487 0.061 0.000 0.959 35 N HN 1.181 nan 8.380 nan 0.000 0.544 36 G N -2.477 106.417 108.800 0.157 0.000 2.194 36 G HA2 -0.282 3.677 3.960 -0.000 0.000 0.236 36 G HA3 -0.282 3.677 3.960 -0.000 0.000 0.236 36 G C -0.014 174.965 174.900 0.132 0.000 0.987 36 G CA 0.259 45.464 45.100 0.176 0.000 0.635 36 G HN 0.482 nan 8.290 nan 0.000 0.520 37 S N 1.705 117.465 115.700 0.100 0.000 2.503 37 S HA 0.685 5.155 4.470 -0.000 0.000 0.301 37 S C -2.650 171.985 174.600 0.059 0.000 1.087 37 S CA -1.089 57.158 58.200 0.079 0.000 1.042 37 S CB 2.669 65.922 63.200 0.089 0.000 1.043 37 S HN 0.136 nan 8.310 nan 0.000 0.489 38 P HA 0.220 nan 4.420 nan 0.000 0.271 38 P C -1.409 175.921 177.300 0.049 0.000 1.216 38 P CA -0.052 63.034 63.100 -0.023 0.000 0.776 38 P CB 0.200 31.863 31.700 -0.061 0.000 0.881 39 Y N 2.656 122.899 120.300 -0.094 0.000 2.322 39 Y HA 0.351 4.901 4.550 -0.000 0.000 0.324 39 Y C -0.996 174.832 175.900 -0.121 0.000 1.027 39 Y CA -0.940 57.122 58.100 -0.063 0.000 1.179 39 Y CB 1.245 39.706 38.460 0.002 0.000 1.136 39 Y HN 0.017 nan 8.280 nan 0.000 0.449 40 V N 6.609 126.317 119.914 -0.343 0.000 2.405 40 V HA 0.372 4.492 4.120 -0.000 0.000 0.264 40 V C 0.967 176.959 176.094 -0.170 0.000 1.048 40 V CA 0.129 62.276 62.300 -0.255 0.000 0.966 40 V CB 0.368 32.032 31.823 -0.265 0.000 1.015 40 V HN 0.960 nan 8.190 nan 0.000 0.477 41 G N 4.098 112.866 108.800 -0.053 0.000 2.606 41 G HA2 0.299 4.259 3.960 -0.000 0.000 0.252 41 G HA3 0.299 4.259 3.960 -0.000 0.000 0.252 41 G C -0.098 174.740 174.900 -0.104 0.000 1.206 41 G CA -0.506 44.642 45.100 0.079 0.000 0.861 41 G HN 0.594 nan 8.290 nan 0.000 0.561 42 Q N 0.256 120.003 119.800 -0.088 0.000 2.361 42 Q HA 0.005 4.344 4.340 -0.000 0.000 0.276 42 Q C 0.113 175.731 176.000 -0.637 0.000 1.022 42 Q CA -0.178 55.468 55.803 -0.263 0.000 0.898 42 Q CB 0.720 29.383 28.738 -0.124 0.000 1.246 42 Q HN 0.560 nan 8.270 nan 0.000 0.410 43 N N 2.304 120.721 118.700 -0.472 0.000 2.430 43 N HA -0.008 4.732 4.740 -0.000 0.000 0.265 43 N C -1.131 174.069 175.510 -0.515 0.000 1.100 43 N CA 0.047 52.810 53.050 -0.478 0.000 0.961 43 N CB 0.426 38.747 38.487 -0.276 0.000 1.075 43 N HN 0.286 nan 8.380 nan 0.000 0.478 44 H N 3.282 122.204 119.070 -0.247 0.000 2.685 44 H HA 0.252 4.808 4.556 -0.000 0.000 0.286 44 H C -0.104 175.103 175.328 -0.202 0.000 1.102 44 H CA -0.260 55.622 56.048 -0.276 0.000 1.254 44 H CB 0.441 29.818 29.762 -0.640 0.000 1.397 44 H HN 0.347 nan 8.280 nan 0.000 0.473 45 K N 1.332 121.706 120.400 -0.044 0.000 2.110 45 K HA 0.274 4.594 4.320 -0.000 0.000 0.263 45 K C 0.617 177.183 176.600 -0.058 0.000 0.975 45 K CA -0.648 55.602 56.287 -0.062 0.000 0.895 45 K CB 2.027 34.509 32.500 -0.031 0.000 1.060 45 K HN 0.351 nan 8.250 nan 0.000 0.448 46 S N 0.977 116.601 115.700 -0.128 0.000 2.584 46 S HA 0.071 4.541 4.470 -0.000 0.000 0.270 46 S C 0.760 175.389 174.600 0.049 0.000 1.346 46 S CA -0.478 57.623 58.200 -0.165 0.000 1.018 46 S CB 0.201 63.279 63.200 -0.203 0.000 0.899 46 S HN 0.448 nan 8.310 nan 0.000 0.542 47 F N 2.109 122.015 119.950 -0.074 0.000 2.502 47 F HA 0.223 4.750 4.527 -0.000 0.000 0.298 47 F C 0.998 176.680 175.800 -0.197 0.000 1.111 47 F CA -0.153 57.798 58.000 -0.082 0.000 1.445 47 F CB -1.039 37.978 39.000 0.028 0.000 1.081 47 F HN 0.515 nan 8.300 nan 0.000 0.558 48 I N -3.309 117.213 120.570 -0.080 0.000 3.264 48 I HA 0.700 4.870 4.170 -0.000 0.000 0.309 48 I C 0.230 176.359 176.117 0.020 0.000 1.099 48 I CA -0.883 60.312 61.300 -0.174 0.000 0.989 48 I CB 1.858 39.557 38.000 -0.501 0.000 1.250 48 I HN -0.148 nan 8.210 nan 0.000 0.478 49 T N -2.488 112.020 114.554 -0.077 0.000 2.804 49 T HA 0.727 5.077 4.350 -0.000 0.000 0.272 49 T C 0.672 175.213 174.700 -0.266 0.000 0.986 49 T CA -0.325 61.755 62.100 -0.033 0.000 0.999 49 T CB 1.009 69.856 68.868 -0.036 0.000 1.307 49 T HN 1.874 nan 8.240 nan 0.000 0.586 50 G N -0.330 108.346 108.800 -0.205 0.000 2.148 50 G HA2 -0.109 3.851 3.960 -0.000 0.000 0.203 50 G HA3 -0.109 3.851 3.960 -0.000 0.000 0.203 50 G C -0.238 174.440 174.900 -0.370 0.000 0.993 50 G CA -0.374 44.549 45.100 -0.295 0.000 0.661 50 G HN 0.640 nan 8.290 nan 0.000 0.518 51 F N 1.045 120.953 119.950 -0.070 0.000 2.378 51 F HA 0.651 5.178 4.527 -0.000 0.000 0.325 51 F C 1.046 176.733 175.800 -0.188 0.000 1.097 51 F CA -0.253 57.679 58.000 -0.113 0.000 1.079 51 F CB 1.427 40.388 39.000 -0.065 0.000 1.240 51 F HN -0.086 nan 8.300 nan 0.000 0.519 52 T N 4.264 118.731 114.554 -0.145 0.000 2.749 52 T HA 0.301 4.651 4.350 -0.000 0.000 0.287 52 T C -2.551 172.041 174.700 -0.179 0.000 0.970 52 T CA -1.331 60.610 62.100 -0.265 0.000 0.980 52 T CB 0.986 69.520 68.868 -0.556 0.000 0.924 52 T HN 0.224 nan 8.240 nan 0.000 0.456 53 P HA 0.419 nan 4.420 nan 0.000 0.278 53 P C -1.081 176.199 177.300 -0.033 0.000 1.238 53 P CA -0.425 62.643 63.100 -0.054 0.000 0.794 53 P CB 1.083 32.747 31.700 -0.060 0.000 0.955 54 V N 3.035 122.899 119.914 -0.082 0.000 2.686 54 V HA 0.387 4.507 4.120 -0.000 0.000 0.306 54 V C 0.025 175.998 176.094 -0.203 0.000 1.065 54 V CA -0.616 61.599 62.300 -0.141 0.000 0.894 54 V CB 2.186 33.793 31.823 -0.361 0.000 1.004 54 V HN 0.533 nan 8.190 nan 0.000 0.424 55 K N 4.810 125.117 120.400 -0.156 0.000 2.358 55 K HA 0.596 4.915 4.320 -0.000 0.000 0.260 55 K C -1.393 175.099 176.600 -0.180 0.000 0.956 55 K CA -0.670 55.507 56.287 -0.183 0.000 0.834 55 K CB 1.237 33.657 32.500 -0.133 0.000 1.102 55 K HN 0.497 nan 8.250 nan 0.000 0.431 56 I N 3.529 123.926 120.570 -0.289 0.000 2.388 56 I HA 0.098 4.268 4.170 -0.000 0.000 0.281 56 I C -0.094 175.808 176.117 -0.359 0.000 1.046 56 I CA -0.265 60.804 61.300 -0.384 0.000 1.187 56 I CB 0.787 38.430 38.000 -0.595 0.000 1.351 56 I HN 0.516 nan 8.210 nan 0.000 0.472 57 S N 7.676 123.242 115.700 -0.223 0.000 2.404 57 S HA 0.568 5.038 4.470 -0.000 0.000 0.309 57 S C -0.162 174.376 174.600 -0.104 0.000 1.076 57 S CA -0.530 57.581 58.200 -0.149 0.000 1.095 57 S CB 0.138 63.293 63.200 -0.074 0.000 0.972 57 S HN 0.408 nan 8.310 nan 0.000 0.484 58 L N 3.454 124.614 121.223 -0.105 0.000 2.399 58 L HA 0.390 4.730 4.340 -0.000 0.000 0.266 58 L C 0.463 177.384 176.870 0.085 0.000 1.114 58 L CA -0.716 54.122 54.840 -0.004 0.000 0.804 58 L CB 0.648 42.716 42.059 0.015 0.000 1.146 58 L HN 0.546 nan 8.230 nan 0.000 0.451 59 D N 1.862 122.332 120.400 0.116 0.000 2.713 59 D HA 0.069 4.708 4.640 -0.000 0.000 0.229 59 D C -0.314 176.081 176.300 0.159 0.000 1.136 59 D CA -0.350 53.721 54.000 0.119 0.000 1.010 59 D CB -0.338 40.514 40.800 0.088 0.000 1.084 59 D HN 0.176 nan 8.370 nan 0.000 0.495 60 F N 2.749 122.727 119.950 0.047 0.000 2.529 60 F HA 0.244 4.770 4.527 -0.000 0.000 0.365 60 F C -1.151 174.686 175.800 0.062 0.000 1.102 60 F CA -1.443 56.597 58.000 0.066 0.000 1.271 60 F CB 0.994 40.022 39.000 0.048 0.000 1.120 60 F HN 0.216 nan 8.300 nan 0.000 0.579 61 P HA 0.044 nan 4.420 nan 0.000 0.267 61 P C 0.806 177.978 177.300 -0.213 0.000 1.289 61 P CA 0.591 63.130 63.100 -0.936 0.000 0.866 61 P CB 0.180 31.123 31.700 -1.262 0.000 1.309 62 S N -0.648 115.012 115.700 -0.068 0.000 2.423 62 S HA -0.080 4.390 4.470 -0.000 0.000 0.231 62 S C 0.905 175.593 174.600 0.147 0.000 1.014 62 S CA 0.284 58.517 58.200 0.054 0.000 0.965 62 S CB -0.507 62.710 63.200 0.029 0.000 0.785 62 S HN 0.315 nan 8.310 nan 0.000 0.495 63 E N 0.312 120.593 120.200 0.136 0.000 2.166 63 E HA 0.507 4.857 4.350 -0.000 0.000 0.275 63 E C -1.360 175.374 176.600 0.224 0.000 0.941 63 E CA -1.075 55.383 56.400 0.098 0.000 0.784 63 E CB 0.917 30.675 29.700 0.096 0.000 1.115 63 E HN 0.568 nan 8.360 nan 0.000 0.399 64 Y N 1.915 122.298 120.300 0.138 0.000 2.597 64 Y HA 0.448 4.998 4.550 -0.000 0.000 0.340 64 Y C -0.794 175.215 175.900 0.181 0.000 1.097 64 Y CA -1.574 56.625 58.100 0.166 0.000 1.037 64 Y CB 0.467 39.019 38.460 0.153 0.000 1.305 64 Y HN 0.223 nan 8.280 nan 0.000 0.463 65 I N 3.548 124.321 120.570 0.339 0.000 2.618 65 I HA 0.055 4.225 4.170 -0.000 0.000 0.284 65 I C 0.567 176.873 176.117 0.315 0.000 1.146 65 I CA 0.489 61.976 61.300 0.312 0.000 1.425 65 I CB 0.730 38.970 38.000 0.400 0.000 1.383 65 I HN 0.973 nan 8.210 nan 0.000 0.562 66 M N 3.769 123.498 119.600 0.214 0.000 2.449 66 M HA 0.211 4.691 4.480 -0.000 0.000 0.262 66 M C 0.330 176.734 176.300 0.173 0.000 1.152 66 M CA 0.367 55.782 55.300 0.192 0.000 1.104 66 M CB 0.921 33.581 32.600 0.099 0.000 1.416 66 M HN 0.603 nan 8.290 nan 0.000 0.519 67 E N 0.570 120.880 120.200 0.183 0.000 2.354 67 E HA 0.432 4.782 4.350 -0.000 0.000 0.283 67 E C -1.843 174.851 176.600 0.157 0.000 0.938 67 E CA -0.442 56.045 56.400 0.146 0.000 0.777 67 E CB 2.846 32.594 29.700 0.081 0.000 1.222 67 E HN -0.122 nan 8.360 nan 0.000 0.423 68 V N 3.081 123.079 119.914 0.140 0.000 2.487 68 V HA 0.616 4.736 4.120 -0.000 0.000 0.298 68 V C -0.336 175.737 176.094 -0.036 0.000 1.028 68 V CA -0.380 61.962 62.300 0.070 0.000 0.860 68 V CB 1.433 33.424 31.823 0.279 0.000 0.991 68 V HN 0.743 nan 8.190 nan 0.000 0.427 69 S N 2.856 118.403 115.700 -0.255 0.000 2.661 69 S HA 1.043 5.513 4.470 -0.000 0.000 0.285 69 S C -0.283 173.845 174.600 -0.786 0.000 1.138 69 S CA -0.091 57.778 58.200 -0.551 0.000 0.855 69 S CB 2.480 65.454 63.200 -0.376 0.000 1.136 69 S HN 1.518 nan 8.310 nan 0.000 0.484 70 G N -0.428 107.621 108.800 -1.251 0.000 2.348 70 G HA2 0.517 4.477 3.960 -0.000 0.000 0.296 70 G HA3 0.517 4.477 3.960 -0.000 0.000 0.296 70 G C -2.595 171.943 174.900 -0.603 0.000 1.258 70 G CA -0.645 44.030 45.100 -0.707 0.000 0.868 70 G HN 0.684 nan 8.290 nan 0.000 0.488 71 Y N -0.100 120.210 120.300 0.016 0.000 2.492 71 Y HA 0.664 5.213 4.550 -0.000 0.000 0.346 71 Y C 0.359 176.427 175.900 0.281 0.000 0.997 71 Y CA -0.319 57.873 58.100 0.153 0.000 1.025 71 Y CB 2.763 41.251 38.460 0.046 0.000 1.263 71 Y HN 0.755 nan 8.280 nan 0.000 0.454 72 T N -0.524 114.270 114.554 0.400 0.000 2.856 72 T HA 0.961 5.311 4.350 -0.000 0.000 0.283 72 T C -0.149 174.671 174.700 0.200 0.000 1.008 72 T CA -0.609 61.653 62.100 0.270 0.000 0.997 72 T CB 1.914 70.900 68.868 0.198 0.000 0.992 72 T HN 1.043 nan 8.240 nan 0.000 0.454 73 G N 1.240 110.124 108.800 0.140 0.000 2.559 73 G HA2 0.407 4.367 3.960 -0.000 0.000 0.291 73 G HA3 0.407 4.367 3.960 -0.000 0.000 0.291 73 G C -1.658 173.279 174.900 0.061 0.000 1.424 73 G CA -0.977 44.179 45.100 0.093 0.000 0.786 73 G HN 0.840 nan 8.290 nan 0.000 0.485 74 N N -0.255 118.468 118.700 0.038 0.000 2.488 74 N HA 0.437 5.177 4.740 -0.000 0.000 0.274 74 N C -0.958 174.542 175.510 -0.016 0.000 1.111 74 N CA 0.016 53.083 53.050 0.029 0.000 0.974 74 N CB 1.565 40.063 38.487 0.018 0.000 1.089 74 N HN 0.230 nan 8.380 nan 0.000 0.465 75 V N 2.515 122.419 119.914 -0.017 0.000 2.488 75 V HA 0.178 4.297 4.120 -0.000 0.000 0.293 75 V C 0.297 176.425 176.094 0.057 0.000 1.027 75 V CA -0.687 61.533 62.300 -0.133 0.000 0.862 75 V CB 1.089 32.593 31.823 -0.532 0.000 1.008 75 V HN 0.868 nan 8.190 nan 0.000 0.428 76 S N 3.727 119.476 115.700 0.081 0.000 3.641 76 S HA -0.206 4.263 4.470 -0.000 0.000 0.346 76 S C 1.439 176.091 174.600 0.085 0.000 1.074 76 S CA 1.588 59.895 58.200 0.179 0.000 1.026 76 S CB -1.240 62.205 63.200 0.407 0.000 0.908 76 S HN 2.261 nan 8.310 nan 0.000 0.479 77 G N -1.400 107.384 108.800 -0.026 0.000 2.176 77 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.253 77 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.253 77 G C -0.253 174.457 174.900 -0.315 0.000 0.979 77 G CA 0.347 45.326 45.100 -0.202 0.000 0.641 77 G HN 0.704 nan 8.290 nan 0.000 0.530 78 Y N -0.159 120.203 120.300 0.104 0.000 2.352 78 Y HA 0.576 5.126 4.550 -0.000 0.000 0.339 78 Y C 0.567 176.528 175.900 0.101 0.000 0.992 78 Y CA -1.035 57.140 58.100 0.126 0.000 1.100 78 Y CB 2.129 40.719 38.460 0.217 0.000 1.192 78 Y HN 0.052 nan 8.280 nan 0.000 0.458 79 V N 5.637 125.695 119.914 0.240 0.000 2.427 79 V HA 0.432 4.552 4.120 -0.000 0.000 0.268 79 V C 0.053 176.271 176.094 0.207 0.000 1.046 79 V CA -0.347 62.055 62.300 0.171 0.000 0.970 79 V CB 0.098 31.997 31.823 0.126 0.000 1.001 79 V HN 0.635 nan 8.190 nan 0.000 0.476 80 V N 3.302 123.322 119.914 0.177 0.000 3.167 80 V HA 0.664 4.784 4.120 -0.000 0.000 0.310 80 V C -0.408 175.786 176.094 0.168 0.000 1.207 80 V CA -0.997 61.417 62.300 0.189 0.000 1.059 80 V CB 2.153 34.110 31.823 0.223 0.000 1.079 80 V HN 0.296 nan 8.190 nan 0.000 0.446 81 V N 2.178 122.199 119.914 0.178 0.000 2.389 81 V HA 0.384 4.504 4.120 -0.000 0.000 0.264 81 V C 1.347 177.540 176.094 0.166 0.000 1.049 81 V CA -0.039 62.382 62.300 0.203 0.000 0.932 81 V CB 0.138 32.061 31.823 0.167 0.000 1.011 81 V HN 0.895 nan 8.190 nan 0.000 0.475 82 R N 2.299 122.904 120.500 0.175 0.000 2.210 82 R HA 0.189 4.529 4.340 -0.000 0.000 0.203 82 R C 0.734 177.110 176.300 0.128 0.000 1.010 82 R CA 0.379 56.545 56.100 0.112 0.000 1.008 82 R CB 0.475 30.815 30.300 0.066 0.000 0.923 82 R HN 0.592 nan 8.270 nan 0.000 0.469 83 S N -0.116 115.689 115.700 0.176 0.000 2.550 83 S HA 0.590 5.060 4.470 -0.000 0.000 0.270 83 S C -1.678 172.990 174.600 0.113 0.000 1.145 83 S CA -0.743 57.537 58.200 0.132 0.000 0.852 83 S CB 1.283 64.555 63.200 0.119 0.000 1.119 83 S HN 0.051 nan 8.310 nan 0.000 0.465 84 L N 2.204 123.459 121.223 0.054 0.000 2.434 84 L HA 0.666 5.005 4.340 -0.000 0.000 0.260 84 L C -0.934 175.874 176.870 -0.103 0.000 0.983 84 L CA -0.567 54.231 54.840 -0.069 0.000 0.820 84 L CB 2.783 44.802 42.059 -0.067 0.000 1.361 84 L HN 0.662 nan 8.230 nan 0.000 0.410 85 T N 1.639 116.016 114.554 -0.295 0.000 2.921 85 T HA 0.608 4.958 4.350 -0.000 0.000 0.297 85 T C -1.147 173.386 174.700 -0.279 0.000 1.013 85 T CA -0.386 61.602 62.100 -0.186 0.000 0.990 85 T CB 1.123 69.899 68.868 -0.153 0.000 1.023 85 T HN 0.124 nan 8.240 nan 0.000 0.447 86 F N 2.404 122.474 119.950 0.201 0.000 2.449 86 F HA 0.536 5.063 4.527 -0.000 0.000 0.342 86 F C 0.392 176.349 175.800 0.260 0.000 1.127 86 F CA -0.950 57.198 58.000 0.247 0.000 0.975 86 F CB 1.658 40.821 39.000 0.272 0.000 1.146 86 F HN 0.217 nan 8.300 nan 0.000 0.444 87 K N 2.940 123.536 120.400 0.327 0.000 2.307 87 K HA 0.540 4.860 4.320 -0.000 0.000 0.263 87 K C -0.275 176.454 176.600 0.215 0.000 0.973 87 K CA -0.378 56.040 56.287 0.218 0.000 0.846 87 K CB 1.228 33.789 32.500 0.102 0.000 1.100 87 K HN 0.793 nan 8.250 nan 0.000 0.438 88 T N -0.220 114.449 114.554 0.192 0.000 2.922 88 T HA 0.184 4.534 4.350 -0.000 0.000 0.281 88 T C 1.092 175.763 174.700 -0.049 0.000 1.005 88 T CA -0.738 61.413 62.100 0.084 0.000 0.982 88 T CB 0.801 69.766 68.868 0.163 0.000 1.158 88 T HN 0.662 nan 8.240 nan 0.000 0.566 89 N N -0.061 118.504 118.700 -0.224 0.000 2.571 89 N HA -0.027 4.713 4.740 -0.000 0.000 0.189 89 N C 0.952 176.399 175.510 -0.104 0.000 1.154 89 N CA 0.459 53.381 53.050 -0.214 0.000 0.907 89 N CB -0.133 38.112 38.487 -0.404 0.000 0.977 89 N HN 0.649 nan 8.380 nan 0.000 0.449 90 K N -0.433 119.932 120.400 -0.059 0.000 2.367 90 K HA 0.130 4.450 4.320 -0.000 0.000 0.198 90 K C 0.430 177.001 176.600 -0.048 0.000 1.132 90 K CA 0.397 56.667 56.287 -0.029 0.000 0.941 90 K CB 0.612 33.117 32.500 0.009 0.000 1.052 90 K HN 0.249 nan 8.250 nan 0.000 0.507 91 K N -0.016 120.346 120.400 -0.064 0.000 2.614 91 K HA 0.252 4.572 4.320 -0.000 0.000 0.293 91 K C -1.392 175.080 176.600 -0.214 0.000 1.045 91 K CA -0.670 55.508 56.287 -0.181 0.000 0.880 91 K CB 1.386 33.695 32.500 -0.317 0.000 1.552 91 K HN -0.267 nan 8.250 nan 0.000 0.404 92 T N 1.598 115.982 114.554 -0.283 0.000 2.779 92 T HA 0.482 4.832 4.350 -0.000 0.000 0.280 92 T C -1.405 173.122 174.700 -0.288 0.000 0.987 92 T CA -0.338 61.661 62.100 -0.169 0.000 0.966 92 T CB 0.051 68.861 68.868 -0.098 0.000 0.933 92 T HN 0.329 nan 8.240 nan 0.000 0.442 93 Y N 2.053 122.414 120.300 0.102 0.000 2.369 93 Y HA 0.610 5.160 4.550 -0.000 0.000 0.337 93 Y C 0.993 176.856 175.900 -0.061 0.000 0.961 93 Y CA -0.101 58.089 58.100 0.151 0.000 1.186 93 Y CB 1.329 39.995 38.460 0.343 0.000 1.139 93 Y HN 1.082 nan 8.280 nan 0.000 0.494 94 G N 3.498 112.027 108.800 -0.452 0.000 2.362 94 G HA2 -0.060 3.900 3.960 -0.000 0.000 0.517 94 G HA3 -0.060 3.900 3.960 -0.000 0.000 0.517 94 G C -3.020 171.579 174.900 -0.501 0.000 1.256 94 G CA -1.383 43.078 45.100 -1.066 0.000 1.027 94 G HN 0.458 nan 8.290 nan 0.000 0.491 95 P HA 0.508 nan 4.420 nan 0.000 0.271 95 P C -1.465 175.475 177.300 -0.600 0.000 1.218 95 P CA 0.120 62.972 63.100 -0.413 0.000 0.780 95 P CB 0.445 32.030 31.700 -0.192 0.000 0.901 96 Y N 0.409 120.589 120.300 -0.202 0.000 2.341 96 Y HA 0.559 5.109 4.550 -0.000 0.000 0.338 96 Y C 1.282 176.938 175.900 -0.406 0.000 0.965 96 Y CA 0.541 58.332 58.100 -0.514 0.000 1.108 96 Y CB 1.720 39.953 38.460 -0.378 0.000 1.180 96 Y HN 0.935 nan 8.280 nan 0.000 0.458 97 G N 0.566 109.140 108.800 -0.378 0.000 2.451 97 G HA2 -0.074 3.886 3.960 -0.000 0.000 0.208 97 G HA3 -0.074 3.886 3.960 -0.000 0.000 0.208 97 G C -1.797 173.111 174.900 0.013 0.000 1.248 97 G CA -0.749 44.377 45.100 0.044 0.000 0.989 97 G HN 0.573 nan 8.290 nan 0.000 0.559 98 V N 1.509 121.430 119.914 0.011 0.000 2.347 98 V HA 0.536 4.656 4.120 -0.000 0.000 0.280 98 V C 1.042 177.013 176.094 -0.204 0.000 1.021 98 V CA 0.386 62.643 62.300 -0.071 0.000 0.847 98 V CB 1.050 32.841 31.823 -0.053 0.000 0.990 98 V HN 1.415 nan 8.190 nan 0.000 0.444 99 T N 0.785 115.136 114.554 -0.339 0.000 4.098 99 T HA 0.380 4.730 4.350 -0.000 0.000 0.291 99 T C 0.108 174.209 174.700 -0.999 0.000 1.440 99 T CA -0.191 61.420 62.100 -0.816 0.000 1.164 99 T CB 0.006 68.559 68.868 -0.525 0.000 1.313 99 T HN 0.538 nan 8.240 nan 0.000 0.951 100 S N 0.719 115.943 115.700 -0.792 0.000 2.536 100 S HA 0.807 5.276 4.470 -0.000 0.000 0.271 100 S C 0.202 174.750 174.600 -0.085 0.000 1.134 100 S CA 0.430 58.398 58.200 -0.386 0.000 0.897 100 S CB 1.201 64.287 63.200 -0.190 0.000 1.094 100 S HN 1.474 nan 8.310 nan 0.000 0.473 101 G N 2.149 111.005 108.800 0.094 0.000 2.358 101 G HA2 -0.021 3.939 3.960 -0.000 0.000 0.198 101 G HA3 -0.021 3.939 3.960 -0.000 0.000 0.198 101 G C -0.793 174.280 174.900 0.288 0.000 1.220 101 G CA -0.141 45.072 45.100 0.188 0.000 1.187 101 G HN 1.042 nan 8.290 nan 0.000 0.544 102 T N 4.518 119.223 114.554 0.252 0.000 2.749 102 T HA 0.654 5.004 4.350 -0.000 0.000 0.287 102 T C -2.237 172.514 174.700 0.085 0.000 0.970 102 T CA -0.502 61.694 62.100 0.161 0.000 0.980 102 T CB 2.105 71.042 68.868 0.114 0.000 0.924 102 T HN 0.569 nan 8.240 nan 0.000 0.456 103 P HA 0.515 nan 4.420 nan 0.000 0.276 103 P C -1.072 176.149 177.300 -0.130 0.000 1.244 103 P CA -0.556 62.238 63.100 -0.511 0.000 0.801 103 P CB 0.709 32.007 31.700 -0.670 0.000 1.006 104 F N -0.958 118.843 119.950 -0.249 0.000 2.654 104 F HA 0.673 5.200 4.527 -0.000 0.000 0.308 104 F C -1.549 174.187 175.800 -0.107 0.000 1.108 104 F CA -0.960 56.967 58.000 -0.123 0.000 0.957 104 F CB 1.850 40.814 39.000 -0.060 0.000 1.309 104 F HN 0.387 nan 8.300 nan 0.000 0.446 105 N N 2.361 121.080 118.700 0.032 0.000 2.446 105 N HA 0.473 5.213 4.740 -0.000 0.000 0.272 105 N C -2.624 172.940 175.510 0.090 0.000 1.127 105 N CA -0.565 52.455 53.050 -0.051 0.000 0.896 105 N CB 2.229 40.637 38.487 -0.132 0.000 1.658 105 N HN 1.022 nan 8.380 nan 0.000 0.483 106 L N 1.732 123.022 121.223 0.112 0.000 2.401 106 L HA 0.624 4.964 4.340 -0.000 0.000 0.263 106 L C -2.900 174.029 176.870 0.098 0.000 1.004 106 L CA -1.249 53.659 54.840 0.114 0.000 0.881 106 L CB 1.516 43.664 42.059 0.149 0.000 1.219 106 L HN 0.431 nan 8.230 nan 0.000 0.441 107 P HA 0.420 nan 4.420 nan 0.000 0.286 107 P C -1.146 176.205 177.300 0.084 0.000 1.261 107 P CA -0.364 62.780 63.100 0.074 0.000 0.821 107 P CB 1.286 33.014 31.700 0.048 0.000 1.013 108 I N 2.768 123.401 120.570 0.106 0.000 2.389 108 I HA 0.238 4.408 4.170 -0.000 0.000 0.288 108 I C 1.203 177.384 176.117 0.105 0.000 0.999 108 I CA -0.318 61.047 61.300 0.108 0.000 1.129 108 I CB 1.384 39.469 38.000 0.142 0.000 1.288 108 I HN 0.448 nan 8.210 nan 0.000 0.444 109 E N 3.823 124.070 120.200 0.079 0.000 2.140 109 E HA 0.055 4.405 4.350 -0.000 0.000 0.191 109 E C 0.536 177.182 176.600 0.076 0.000 0.973 109 E CA 0.535 56.979 56.400 0.073 0.000 0.829 109 E CB 0.603 30.333 29.700 0.051 0.000 0.781 109 E HN 0.553 nan 8.360 nan 0.000 0.466 110 N N -0.611 118.127 118.700 0.063 0.000 2.425 110 N HA 0.365 5.105 4.740 -0.000 0.000 0.289 110 N C -0.909 174.626 175.510 0.041 0.000 1.074 110 N CA 0.141 53.219 53.050 0.047 0.000 0.905 110 N CB 1.872 40.377 38.487 0.031 0.000 1.586 110 N HN 0.196 nan 8.380 nan 0.000 0.490 111 G N 1.482 110.298 108.800 0.027 0.000 2.354 111 G HA2 0.106 4.066 3.960 -0.000 0.000 0.582 111 G HA3 0.106 4.066 3.960 -0.000 0.000 0.582 111 G C -2.087 172.836 174.900 0.038 0.000 1.316 111 G CA -0.917 44.198 45.100 0.025 0.000 0.995 111 G HN 0.479 nan 8.290 nan 0.000 0.573 112 L N -0.504 120.751 121.223 0.053 0.000 2.434 112 L HA 0.626 4.966 4.340 -0.000 0.000 0.260 112 L C 0.021 176.963 176.870 0.119 0.000 0.983 112 L CA -1.016 53.879 54.840 0.092 0.000 0.820 112 L CB 2.396 44.491 42.059 0.061 0.000 1.361 112 L HN 0.568 nan 8.230 nan 0.000 0.410 113 I N 2.337 123.003 120.570 0.161 0.000 2.371 113 I HA 0.101 4.271 4.170 -0.000 0.000 0.290 113 I C 0.822 177.026 176.117 0.145 0.000 1.028 113 I CA -0.175 61.199 61.300 0.125 0.000 1.345 113 I CB 1.316 39.402 38.000 0.143 0.000 1.407 113 I HN 0.455 nan 8.210 nan 0.000 0.501 114 V N 2.384 122.374 119.914 0.127 0.000 3.346 114 V HA 0.681 4.801 4.120 -0.000 0.000 0.309 114 V C 0.389 176.589 176.094 0.177 0.000 1.457 114 V CA 0.025 62.429 62.300 0.174 0.000 1.069 114 V CB -0.056 31.835 31.823 0.113 0.000 0.944 114 V HN 0.844 nan 8.190 nan 0.000 0.449 115 G N -0.332 108.550 108.800 0.135 0.000 2.489 115 G HA2 0.593 4.553 3.960 -0.000 0.000 0.291 115 G HA3 0.593 4.553 3.960 -0.000 0.000 0.291 115 G C -1.914 173.108 174.900 0.202 0.000 1.487 115 G CA -0.597 44.624 45.100 0.201 0.000 0.795 115 G HN 0.079 nan 8.290 nan 0.000 0.513 116 F N 0.172 120.541 119.950 0.699 0.000 2.588 116 F HA 0.788 5.315 4.527 -0.000 0.000 0.314 116 F C 0.307 176.468 175.800 0.603 0.000 1.069 116 F CA -0.695 57.729 58.000 0.707 0.000 0.931 116 F CB 3.079 42.596 39.000 0.862 0.000 1.260 116 F HN 0.692 nan 8.300 nan 0.000 0.465 117 K N 0.606 121.301 120.400 0.491 0.000 2.556 117 K HA 0.961 5.281 4.320 -0.000 0.000 0.274 117 K C -0.864 175.433 176.600 -0.505 0.000 0.966 117 K CA -1.055 55.168 56.287 -0.106 0.000 0.865 117 K CB 2.646 35.181 32.500 0.058 0.000 1.444 117 K HN 0.886 nan 8.250 nan 0.000 0.433 118 G N -0.034 108.028 108.800 -1.230 0.000 2.452 118 G HA2 0.374 4.334 3.960 -0.000 0.000 0.224 118 G HA3 0.374 4.334 3.960 -0.000 0.000 0.224 118 G C -1.669 172.607 174.900 -1.040 0.000 1.208 118 G CA -0.131 44.443 45.100 -0.878 0.000 0.946 118 G HN 0.755 nan 8.290 nan 0.000 0.481 119 S N -0.992 114.216 115.700 -0.819 0.000 2.533 119 S HA 0.733 5.203 4.470 -0.000 0.000 0.271 119 S C -1.620 172.852 174.600 -0.214 0.000 1.143 119 S CA -0.627 57.286 58.200 -0.478 0.000 0.891 119 S CB 1.137 63.876 63.200 -0.769 0.000 1.105 119 S HN 0.799 nan 8.310 nan 0.000 0.468 120 I N 3.798 124.312 120.570 -0.093 0.000 2.534 120 I HA 0.526 4.695 4.170 -0.000 0.000 0.288 120 I C 0.775 176.599 176.117 -0.489 0.000 1.077 120 I CA -0.684 60.501 61.300 -0.192 0.000 1.051 120 I CB 1.989 39.916 38.000 -0.122 0.000 1.234 120 I HN 0.799 nan 8.210 nan 0.000 0.425 121 G N 3.594 112.023 108.800 -0.618 0.000 3.110 121 G HA2 0.148 4.108 3.960 -0.000 0.000 0.207 121 G HA3 0.148 4.108 3.960 -0.000 0.000 0.207 121 G C 0.711 175.033 174.900 -0.964 0.000 1.841 121 G CA 0.196 44.577 45.100 -1.198 0.000 0.751 121 G HN 0.552 nan 8.290 nan 0.000 0.771 122 Y N -1.035 118.761 120.300 -0.840 0.000 2.314 122 Y HA 0.056 4.606 4.550 -0.000 0.000 0.293 122 Y C 0.891 176.185 175.900 -1.009 0.000 1.129 122 Y CA 0.224 57.736 58.100 -0.979 0.000 1.201 122 Y CB 0.290 37.785 38.460 -1.608 0.000 0.999 122 Y HN 0.149 nan 8.280 nan 0.000 0.541 123 W N -1.149 120.176 121.300 0.042 0.000 3.040 123 W HA 0.316 4.976 4.660 -0.000 0.000 0.344 123 W C -1.209 175.256 176.519 -0.090 0.000 1.201 123 W CA -1.640 55.709 57.345 0.007 0.000 1.119 123 W CB 0.440 29.968 29.460 0.114 0.000 1.478 123 W HN -0.454 nan 8.180 nan 0.000 0.586 124 L N 2.953 124.278 121.223 0.169 0.000 2.485 124 L HA 0.081 4.421 4.340 -0.000 0.000 0.279 124 L C 1.048 177.962 176.870 0.074 0.000 1.124 124 L CA 0.851 55.714 54.840 0.038 0.000 0.888 124 L CB -0.278 41.769 42.059 -0.021 0.000 1.217 124 L HN 0.238 nan 8.230 nan 0.000 0.464 125 D N 4.464 124.852 120.400 -0.019 0.000 2.097 125 D HA -0.083 4.557 4.640 -0.000 0.000 0.197 125 D C -0.294 176.100 176.300 0.157 0.000 0.984 125 D CA 1.863 55.893 54.000 0.049 0.000 0.826 125 D CB 0.051 40.831 40.800 -0.034 0.000 0.973 125 D HN 0.621 nan 8.370 nan 0.000 0.460 126 Y N -1.561 118.794 120.300 0.091 0.000 2.741 126 Y HA 0.460 5.009 4.550 -0.000 0.000 0.339 126 Y C -1.579 174.422 175.900 0.169 0.000 1.226 126 Y CA -2.124 56.035 58.100 0.099 0.000 1.072 126 Y CB 0.449 38.906 38.460 -0.006 0.000 1.331 126 Y HN -0.131 nan 8.280 nan 0.000 0.453 127 F N -0.957 119.056 119.950 0.104 0.000 2.693 127 F HA 0.917 5.443 4.527 -0.000 0.000 0.309 127 F C -1.569 174.262 175.800 0.051 0.000 1.129 127 F CA -1.266 56.750 58.000 0.027 0.000 0.948 127 F CB 1.595 40.579 39.000 -0.027 0.000 1.315 127 F HN 0.614 nan 8.300 nan 0.000 0.447 128 S N 1.875 117.505 115.700 -0.117 0.000 2.632 128 S HA 0.852 5.322 4.470 -0.000 0.000 0.289 128 S C -1.125 173.451 174.600 -0.039 0.000 1.115 128 S CA -0.951 57.096 58.200 -0.254 0.000 0.889 128 S CB 2.033 65.109 63.200 -0.208 0.000 1.116 128 S HN 0.694 nan 8.310 nan 0.000 0.486 129 M N 1.648 121.173 119.600 -0.126 0.000 2.457 129 M HA 0.463 4.943 4.480 -0.000 0.000 0.300 129 M C -1.826 174.414 176.300 -0.099 0.000 1.141 129 M CA -0.507 54.751 55.300 -0.070 0.000 0.901 129 M CB 1.743 34.310 32.600 -0.055 0.000 1.687 129 M HN 0.591 nan 8.290 nan 0.000 0.449 130 Y N 2.795 123.033 120.300 -0.103 0.000 2.316 130 Y HA 0.574 5.123 4.550 -0.000 0.000 0.331 130 Y C -0.298 175.573 175.900 -0.047 0.000 1.083 130 Y CA -0.200 57.865 58.100 -0.058 0.000 1.206 130 Y CB 0.749 39.186 38.460 -0.039 0.000 1.195 130 Y HN 0.457 nan 8.280 nan 0.000 0.497 131 L N 2.576 123.860 121.223 0.100 0.000 2.354 131 L HA 0.748 5.088 4.340 -0.000 0.000 0.269 131 L C -0.210 176.701 176.870 0.067 0.000 1.005 131 L CA -0.682 54.201 54.840 0.071 0.000 0.819 131 L CB 2.155 44.236 42.059 0.037 0.000 1.311 131 L HN 0.624 nan 8.230 nan 0.000 0.423 132 S N 1.217 116.952 115.700 0.059 0.000 2.611 132 S HA 0.662 5.132 4.470 -0.000 0.000 0.268 132 S C -1.042 173.575 174.600 0.029 0.000 1.156 132 S CA -0.604 57.621 58.200 0.041 0.000 0.817 132 S CB 1.330 64.555 63.200 0.042 0.000 1.122 132 S HN 0.469 nan 8.310 nan 0.000 0.466 133 L N 0.000 121.233 121.223 0.016 0.000 2.949 133 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 133 L CA 0.000 54.842 54.840 0.004 0.000 0.813 133 L CB 0.000 42.059 42.059 0.000 0.000 0.961 133 L HN 0.000 nan 8.230 nan 0.000 0.502