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 1tta_1_A DATA FIRST_RESID 1 DATA SEQUENCE GPTGTGESKC PLMVKVLDAV RGSPAINVAV HVFRKAADDT WEPFASGKTS DATA SEQUENCE ESGELHGLTT EEEFVEGIYK VEIDTKSYWK ALGISPFHEH AEVVFTANDS DATA SEQUENCE GPRRYTIAAL LSPYSYSTTA VVTNPKE 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 0.001 0.000 0.244 1 G C 0.000 174.917 174.900 0.029 0.000 0.946 1 G CA 0.000 45.117 45.100 0.027 0.000 0.502 2 P HA 0.536 nan 4.420 nan 0.000 0.327 2 P C -0.147 177.172 177.300 0.032 0.000 1.342 2 P CA 0.071 63.183 63.100 0.020 0.000 0.761 2 P CB 0.477 32.183 31.700 0.010 0.000 1.675 3 T N -2.400 112.169 114.554 0.025 0.000 3.933 3 T HA 0.556 4.907 4.350 0.001 0.000 0.357 3 T C -0.265 174.446 174.700 0.017 0.000 1.077 3 T CA -0.038 62.082 62.100 0.033 0.000 1.082 3 T CB 1.027 69.916 68.868 0.035 0.000 1.158 3 T HN 0.890 nan 8.240 nan 0.000 0.472 4 G N 1.706 110.516 108.800 0.016 0.000 2.204 4 G HA2 0.004 3.964 3.960 0.001 0.000 0.153 4 G HA3 0.004 3.964 3.960 0.001 0.000 0.153 4 G C 0.580 175.445 174.900 -0.058 0.000 1.295 4 G CA 0.223 45.313 45.100 -0.016 0.000 1.257 4 G HN 0.728 nan 8.290 nan 0.000 0.495 5 T N 1.066 115.567 114.554 -0.088 0.000 3.148 5 T HA 0.404 4.754 4.350 0.001 0.000 0.253 5 T C 1.577 176.217 174.700 -0.101 0.000 1.134 5 T CA 1.946 63.966 62.100 -0.133 0.000 1.051 5 T CB -0.902 67.889 68.868 -0.129 0.000 0.959 5 T HN 1.111 nan 8.240 nan 0.000 0.525 6 G N 1.123 109.886 108.800 -0.062 0.000 3.086 6 G HA2 0.376 4.336 3.960 0.001 0.000 0.159 6 G HA3 0.376 4.336 3.960 0.001 0.000 0.159 6 G C -0.593 174.285 174.900 -0.037 0.000 1.654 6 G CA -0.481 44.592 45.100 -0.045 0.000 1.078 6 G HN 0.551 nan 8.290 nan 0.000 0.558 7 E N -0.169 120.018 120.200 -0.022 0.000 2.255 7 E HA 0.456 4.806 4.350 0.001 0.000 0.256 7 E C 0.007 176.604 176.600 -0.004 0.000 0.887 7 E CA -0.519 55.873 56.400 -0.014 0.000 0.782 7 E CB 1.896 31.590 29.700 -0.010 0.000 1.214 7 E HN 0.185 nan 8.360 nan 0.000 0.417 8 S N 2.918 118.625 115.700 0.011 0.000 2.350 8 S HA -0.080 4.390 4.470 0.001 0.000 0.193 8 S C 0.262 174.870 174.600 0.014 0.000 1.322 8 S CA 0.966 59.181 58.200 0.026 0.000 2.111 8 S CB 0.039 63.273 63.200 0.058 0.000 0.690 8 S HN 0.443 nan 8.310 nan 0.000 0.359 9 K N 0.930 121.344 120.400 0.024 0.000 2.423 9 K HA 0.407 4.727 4.320 0.001 0.000 0.234 9 K C -0.871 175.741 176.600 0.020 0.000 1.051 9 K CA -0.107 56.188 56.287 0.012 0.000 1.021 9 K CB 0.183 32.691 32.500 0.014 0.000 1.474 9 K HN 0.413 nan 8.250 nan 0.000 0.474 10 C N 4.876 124.180 119.300 0.007 0.000 0.772 10 C HA -0.088 4.372 4.460 0.001 0.000 0.535 10 C C -0.291 174.715 174.990 0.027 0.000 1.232 10 C CA -0.754 58.271 59.018 0.012 0.000 1.972 10 C CB -0.579 27.174 27.740 0.023 0.000 3.499 10 C HN 0.713 nan 8.230 nan 0.000 0.578 11 P HA 0.011 nan 4.420 nan 0.000 0.222 11 P C 0.105 177.427 177.300 0.037 0.000 1.153 11 P CA 1.043 64.195 63.100 0.088 0.000 0.798 11 P CB 0.308 32.103 31.700 0.159 0.000 0.796 12 L N -0.572 120.581 121.223 -0.117 0.000 2.482 12 L HA 0.565 4.905 4.340 0.001 0.000 0.269 12 L C -1.058 175.774 176.870 -0.063 0.000 0.967 12 L CA -0.796 53.968 54.840 -0.127 0.000 0.851 12 L CB 1.931 43.728 42.059 -0.436 0.000 1.242 12 L HN -0.217 nan 8.230 nan 0.000 0.404 13 M N 4.778 124.368 119.600 -0.017 0.000 2.530 13 M HA 0.750 5.231 4.480 0.001 0.000 0.307 13 M C -1.757 174.501 176.300 -0.070 0.000 1.161 13 M CA -0.753 54.526 55.300 -0.036 0.000 0.903 13 M CB 2.272 34.889 32.600 0.029 0.000 1.711 13 M HN 0.396 nan 8.290 nan 0.000 0.451 14 V N 3.266 123.108 119.914 -0.121 0.000 2.656 14 V HA 0.567 4.687 4.120 0.001 0.000 0.307 14 V C -0.851 175.157 176.094 -0.143 0.000 1.051 14 V CA -0.821 61.409 62.300 -0.117 0.000 0.893 14 V CB 2.043 33.798 31.823 -0.114 0.000 0.999 14 V HN 0.797 nan 8.190 nan 0.000 0.426 15 K N 3.060 123.393 120.400 -0.112 0.000 2.471 15 K HA 0.813 5.133 4.320 0.001 0.000 0.252 15 K C -1.917 174.619 176.600 -0.107 0.000 0.938 15 K CA -0.451 55.771 56.287 -0.109 0.000 0.796 15 K CB 2.213 34.668 32.500 -0.075 0.000 1.161 15 K HN 0.508 nan 8.250 nan 0.000 0.425 16 V N 5.030 124.867 119.914 -0.129 0.000 2.588 16 V HA 0.500 4.621 4.120 0.001 0.000 0.304 16 V C -1.020 174.989 176.094 -0.143 0.000 1.042 16 V CA -0.989 61.219 62.300 -0.154 0.000 0.877 16 V CB 1.529 33.213 31.823 -0.231 0.000 0.996 16 V HN 0.624 nan 8.190 nan 0.000 0.425 17 L N 3.169 124.329 121.223 -0.105 0.000 2.341 17 L HA 0.667 5.008 4.340 0.001 0.000 0.267 17 L C -0.352 176.494 176.870 -0.039 0.000 1.009 17 L CA -0.258 54.547 54.840 -0.058 0.000 0.819 17 L CB 1.732 43.785 42.059 -0.009 0.000 1.323 17 L HN 0.620 nan 8.230 nan 0.000 0.425 18 D N 0.879 121.287 120.400 0.013 0.000 2.392 18 D HA 0.465 5.105 4.640 0.001 0.000 0.228 18 D C 0.368 176.783 176.300 0.193 0.000 1.074 18 D CA -0.330 53.747 54.000 0.128 0.000 0.838 18 D CB 2.149 43.033 40.800 0.140 0.000 1.067 18 D HN 0.613 nan 8.370 nan 0.000 0.511 19 A N 3.297 126.268 122.820 0.252 0.000 2.167 19 A HA 0.032 4.352 4.320 0.001 0.000 0.214 19 A C 1.878 179.580 177.584 0.197 0.000 1.151 19 A CA 0.518 52.672 52.037 0.194 0.000 0.735 19 A CB 0.105 19.209 19.000 0.173 0.000 0.802 19 A HN 0.481 nan 8.150 nan 0.000 0.467 20 V N -0.315 119.768 119.914 0.281 0.000 2.446 20 V HA -0.102 4.019 4.120 0.001 0.000 0.244 20 V C 2.349 178.554 176.094 0.185 0.000 1.039 20 V CA 1.763 64.204 62.300 0.235 0.000 1.045 20 V CB -0.571 31.446 31.823 0.323 0.000 0.681 20 V HN 0.524 nan 8.190 nan 0.000 0.459 21 R N 0.037 120.655 120.500 0.197 0.000 2.290 21 R HA 0.292 4.633 4.340 0.001 0.000 0.197 21 R C 1.356 177.716 176.300 0.099 0.000 0.913 21 R CA 0.631 56.812 56.100 0.135 0.000 1.040 21 R CB 0.337 30.718 30.300 0.135 0.000 0.992 21 R HN 0.523 nan 8.270 nan 0.000 0.500 22 G N 2.334 111.195 108.800 0.101 0.000 2.333 22 G HA2 -0.279 3.681 3.960 0.001 0.000 0.296 22 G HA3 -0.279 3.681 3.960 0.001 0.000 0.296 22 G C -0.157 174.778 174.900 0.058 0.000 1.059 22 G CA 0.574 45.718 45.100 0.072 0.000 1.050 22 G HN 0.458 nan 8.290 nan 0.000 0.508 23 S N -1.565 114.172 115.700 0.062 0.000 2.625 23 S HA 0.884 5.355 4.470 0.001 0.000 0.271 23 S C -3.118 171.496 174.600 0.024 0.000 1.161 23 S CA -1.240 56.985 58.200 0.042 0.000 0.820 23 S CB 2.790 66.019 63.200 0.049 0.000 1.137 23 S HN 0.189 nan 8.310 nan 0.000 0.470 24 P HA 0.384 nan 4.420 nan 0.000 0.269 24 P C -0.960 176.313 177.300 -0.045 0.000 1.215 24 P CA -0.136 62.945 63.100 -0.031 0.000 0.780 24 P CB 0.174 31.857 31.700 -0.029 0.000 0.898 25 A N 3.653 126.388 122.820 -0.142 0.000 2.260 25 A HA 0.490 4.810 4.320 0.001 0.000 0.312 25 A C 0.079 177.553 177.584 -0.183 0.000 1.321 25 A CA -0.602 51.265 52.037 -0.285 0.000 0.928 25 A CB -0.631 17.945 19.000 -0.707 0.000 1.158 25 A HN 0.447 nan 8.150 nan 0.000 0.542 26 I N 2.009 122.580 120.570 0.000 0.000 2.428 26 I HA 0.242 4.412 4.170 0.001 0.000 0.296 26 I C 0.849 176.984 176.117 0.030 0.000 0.985 26 I CA -0.529 60.771 61.300 0.001 0.000 1.260 26 I CB 1.017 39.031 38.000 0.023 0.000 1.389 26 I HN 0.812 nan 8.210 nan 0.000 0.484 27 N N 2.270 120.961 118.700 -0.015 0.000 2.776 27 N HA -0.141 4.600 4.740 0.001 0.000 0.250 27 N C -0.752 174.759 175.510 0.001 0.000 1.112 27 N CA 0.221 53.269 53.050 -0.004 0.000 0.733 27 N CB -0.422 38.077 38.487 0.021 0.000 1.097 27 N HN 0.262 nan 8.380 nan 0.000 0.558 28 V N 1.174 121.054 119.914 -0.058 0.000 2.461 28 V HA 0.468 4.588 4.120 0.001 0.000 0.275 28 V C 1.039 177.086 176.094 -0.078 0.000 1.047 28 V CA -0.347 61.901 62.300 -0.087 0.000 0.955 28 V CB 1.369 33.047 31.823 -0.241 0.000 0.988 28 V HN 0.321 nan 8.190 nan 0.000 0.471 29 A N 5.540 128.341 122.820 -0.033 0.000 2.440 29 A HA 0.596 4.916 4.320 0.001 0.000 0.251 29 A C -0.316 177.244 177.584 -0.041 0.000 1.089 29 A CA -0.149 51.866 52.037 -0.036 0.000 0.779 29 A CB 0.376 19.409 19.000 0.055 0.000 1.022 29 A HN 0.722 nan 8.150 nan 0.000 0.492 30 V N 4.509 124.341 119.914 -0.137 0.000 2.638 30 V HA 0.384 4.505 4.120 0.001 0.000 0.306 30 V C -0.542 175.393 176.094 -0.266 0.000 1.052 30 V CA -0.578 61.653 62.300 -0.115 0.000 0.885 30 V CB 1.632 33.377 31.823 -0.130 0.000 0.999 30 V HN 0.963 nan 8.190 nan 0.000 0.424 31 H N 2.856 121.851 119.070 -0.125 0.000 2.529 31 H HA 0.643 5.200 4.556 0.001 0.000 0.348 31 H C -1.126 174.006 175.328 -0.325 0.000 1.079 31 H CA -0.522 55.373 56.048 -0.256 0.000 1.198 31 H CB 2.575 32.185 29.762 -0.254 0.000 1.521 31 H HN 0.414 nan 8.280 nan 0.000 0.514 32 V N 4.512 124.239 119.914 -0.311 0.000 2.513 32 V HA 0.377 4.497 4.120 0.001 0.000 0.299 32 V C -0.551 175.373 176.094 -0.283 0.000 1.035 32 V CA -0.614 61.612 62.300 -0.123 0.000 0.889 32 V CB 1.143 33.043 31.823 0.128 0.000 0.988 32 V HN 0.487 nan 8.190 nan 0.000 0.440 33 F N 2.407 122.441 119.950 0.141 0.000 2.603 33 F HA 0.731 5.258 4.527 0.001 0.000 0.317 33 F C 0.083 175.981 175.800 0.165 0.000 1.066 33 F CA -0.820 57.290 58.000 0.183 0.000 0.941 33 F CB 2.000 41.045 39.000 0.075 0.000 1.291 33 F HN 0.313 nan 8.300 nan 0.000 0.472 34 R N 1.660 122.368 120.500 0.348 0.000 2.621 34 R HA 0.398 4.738 4.340 0.001 0.000 0.292 34 R C -1.107 175.211 176.300 0.029 0.000 0.969 34 R CA -0.902 55.111 56.100 -0.145 0.000 0.887 34 R CB 1.691 31.688 30.300 -0.505 0.000 1.180 34 R HN 0.714 nan 8.270 nan 0.000 0.450 35 K N 2.530 122.796 120.400 -0.223 0.000 2.378 35 K HA 0.214 4.535 4.320 0.001 0.000 0.288 35 K C -0.370 176.034 176.600 -0.326 0.000 1.057 35 K CA -0.037 55.932 56.287 -0.530 0.000 0.971 35 K CB 1.017 33.066 32.500 -0.752 0.000 0.975 35 K HN 0.646 nan 8.250 nan 0.000 0.475 36 A N 3.208 125.874 122.820 -0.256 0.000 2.259 36 A HA 0.434 4.755 4.320 0.001 0.000 0.278 36 A C 1.225 178.710 177.584 -0.166 0.000 1.107 36 A CA 0.377 52.321 52.037 -0.155 0.000 0.828 36 A CB 0.398 19.346 19.000 -0.087 0.000 1.111 36 A HN 0.892 nan 8.150 nan 0.000 0.498 37 A N 0.097 122.851 122.820 -0.110 0.000 1.948 37 A HA -0.175 4.146 4.320 0.001 0.000 0.220 37 A C 1.305 178.827 177.584 -0.104 0.000 1.177 37 A CA 2.215 54.194 52.037 -0.097 0.000 0.636 37 A CB -0.767 18.195 19.000 -0.064 0.000 0.815 37 A HN 0.892 nan 8.150 nan 0.000 0.449 38 D N -1.836 118.502 120.400 -0.103 0.000 2.323 38 D HA 0.130 4.770 4.640 0.001 0.000 0.239 38 D C -0.072 176.144 176.300 -0.140 0.000 1.129 38 D CA 0.550 54.490 54.000 -0.101 0.000 0.865 38 D CB -0.611 40.144 40.800 -0.075 0.000 0.913 38 D HN 0.397 nan 8.370 nan 0.000 0.517 39 D N -1.004 119.279 120.400 -0.194 0.000 3.076 39 D HA -0.163 4.478 4.640 0.001 0.000 0.218 39 D C -0.479 175.607 176.300 -0.357 0.000 1.156 39 D CA 1.605 55.441 54.000 -0.273 0.000 0.921 39 D CB -1.231 39.449 40.800 -0.199 0.000 1.113 39 D HN 0.583 nan 8.370 nan 0.000 0.418 40 T N -3.865 110.497 114.554 -0.321 0.000 2.950 40 T HA 0.596 4.946 4.350 0.001 0.000 0.288 40 T C -0.061 174.413 174.700 -0.377 0.000 1.035 40 T CA -0.851 61.057 62.100 -0.320 0.000 1.028 40 T CB 0.978 69.769 68.868 -0.127 0.000 1.109 40 T HN 0.196 nan 8.240 nan 0.000 0.514 41 W N 1.410 122.664 121.300 -0.078 0.000 2.388 41 W HA 0.410 5.070 4.660 0.001 0.000 0.308 41 W C 0.500 177.058 176.519 0.065 0.000 1.263 41 W CA -0.585 56.724 57.345 -0.060 0.000 1.286 41 W CB 0.325 29.632 29.460 -0.255 0.000 1.294 41 W HN 0.630 nan 8.180 nan 0.000 0.493 42 E N 4.869 125.295 120.200 0.376 0.000 2.191 42 E HA 0.246 4.597 4.350 0.001 0.000 0.278 42 E C -2.190 174.699 176.600 0.482 0.000 0.972 42 E CA -2.206 54.399 56.400 0.342 0.000 0.804 42 E CB 1.014 30.834 29.700 0.200 0.000 1.110 42 E HN -0.022 nan 8.360 nan 0.000 0.394 43 P HA -0.105 nan 4.420 nan 0.000 0.262 43 P C -0.838 176.565 177.300 0.172 0.000 1.182 43 P CA 0.572 63.784 63.100 0.187 0.000 0.761 43 P CB 0.272 32.048 31.700 0.127 0.000 0.795 44 F N 3.458 123.366 119.950 -0.070 0.000 2.549 44 F HA 0.580 5.107 4.527 0.001 0.000 0.275 44 F C 0.170 175.946 175.800 -0.040 0.000 0.990 44 F CA 0.557 58.565 58.000 0.013 0.000 1.274 44 F CB 0.462 39.542 39.000 0.133 0.000 1.064 44 F HN 0.382 nan 8.300 nan 0.000 0.715 45 A N -0.285 122.471 122.820 -0.105 0.000 2.597 45 A HA 0.649 4.970 4.320 0.001 0.000 0.292 45 A C -1.174 176.289 177.584 -0.202 0.000 1.057 45 A CA 0.057 51.973 52.037 -0.202 0.000 0.674 45 A CB 0.632 19.525 19.000 -0.178 0.000 1.278 45 A HN 0.507 nan 8.150 nan 0.000 0.416 46 S N -0.607 114.955 115.700 -0.230 0.000 2.570 46 S HA 0.974 5.444 4.470 0.001 0.000 0.270 46 S C -0.246 174.196 174.600 -0.264 0.000 1.149 46 S CA -0.017 57.981 58.200 -0.336 0.000 0.837 46 S CB 1.312 64.204 63.200 -0.513 0.000 1.124 46 S HN 2.658 nan 8.310 nan 0.000 0.465 47 G N 0.472 109.102 108.800 -0.284 0.000 2.430 47 G HA2 0.585 4.546 3.960 0.001 0.000 0.300 47 G HA3 0.585 4.546 3.960 0.001 0.000 0.300 47 G C -2.309 172.482 174.900 -0.182 0.000 1.330 47 G CA -0.903 44.081 45.100 -0.193 0.000 0.813 47 G HN 0.735 nan 8.290 nan 0.000 0.487 48 K N 0.330 120.651 120.400 -0.133 0.000 2.371 48 K HA 0.608 4.929 4.320 0.001 0.000 0.251 48 K C 0.098 176.632 176.600 -0.110 0.000 0.934 48 K CA -0.657 55.564 56.287 -0.110 0.000 0.798 48 K CB 2.089 34.543 32.500 -0.077 0.000 1.204 48 K HN 0.803 nan 8.250 nan 0.000 0.427 49 T N -0.689 113.795 114.554 -0.116 0.000 2.926 49 T HA 0.084 4.434 4.350 0.001 0.000 0.307 49 T C 0.760 175.405 174.700 -0.092 0.000 1.059 49 T CA -0.633 61.391 62.100 -0.126 0.000 1.122 49 T CB 0.847 69.626 68.868 -0.149 0.000 0.972 49 T HN 0.566 nan 8.240 nan 0.000 0.545 50 S N 1.842 117.488 115.700 -0.090 0.000 2.632 50 S HA 0.239 4.709 4.470 0.001 0.000 0.267 50 S C 1.165 175.740 174.600 -0.041 0.000 1.193 50 S CA -0.827 57.341 58.200 -0.053 0.000 1.003 50 S CB 0.401 63.579 63.200 -0.037 0.000 1.073 50 S HN 0.738 nan 8.310 nan 0.000 0.553 51 E N 0.820 121.007 120.200 -0.021 0.000 2.265 51 E HA -0.088 4.262 4.350 0.001 0.000 0.196 51 E C 1.979 178.571 176.600 -0.013 0.000 0.996 51 E CA 1.410 57.803 56.400 -0.012 0.000 0.832 51 E CB -0.504 29.194 29.700 -0.004 0.000 0.756 51 E HN 0.769 nan 8.360 nan 0.000 0.491 52 S N -1.067 114.623 115.700 -0.016 0.000 2.575 52 S HA 0.236 4.706 4.470 0.001 0.000 0.215 52 S C 1.478 176.053 174.600 -0.042 0.000 0.966 52 S CA 0.500 58.691 58.200 -0.016 0.000 0.911 52 S CB 0.293 63.496 63.200 0.005 0.000 0.780 52 S HN 0.249 nan 8.310 nan 0.000 0.514 53 G N 0.749 109.510 108.800 -0.065 0.000 2.153 53 G HA2 -0.245 3.716 3.960 0.001 0.000 0.252 53 G HA3 -0.245 3.716 3.960 0.001 0.000 0.252 53 G C -0.297 174.523 174.900 -0.134 0.000 0.994 53 G CA 0.352 45.391 45.100 -0.102 0.000 0.698 53 G HN 0.645 nan 8.290 nan 0.000 0.521 54 E N -1.116 118.992 120.200 -0.153 0.000 2.222 54 E HA 0.725 5.076 4.350 0.001 0.000 0.267 54 E C -0.759 175.634 176.600 -0.345 0.000 0.963 54 E CA -1.108 55.131 56.400 -0.268 0.000 0.837 54 E CB 2.163 31.659 29.700 -0.339 0.000 1.183 54 E HN 0.194 nan 8.360 nan 0.000 0.403 55 L N 2.307 123.273 121.223 -0.429 0.000 2.406 55 L HA 0.357 4.698 4.340 0.001 0.000 0.270 55 L C -1.626 174.997 176.870 -0.412 0.000 0.982 55 L CA -0.192 54.438 54.840 -0.351 0.000 0.843 55 L CB 0.736 42.668 42.059 -0.212 0.000 1.225 55 L HN 0.582 nan 8.230 nan 0.000 0.412 56 H N 2.604 121.636 119.070 -0.064 0.000 2.737 56 H HA 0.781 5.337 4.556 0.001 0.000 0.358 56 H C 0.810 176.096 175.328 -0.069 0.000 1.187 56 H CA -0.437 55.574 56.048 -0.062 0.000 1.221 56 H CB 1.786 31.518 29.762 -0.050 0.000 1.799 56 H HN 0.727 nan 8.280 nan 0.000 0.568 57 G N 0.145 108.992 108.800 0.079 0.000 2.136 57 G HA2 -0.269 3.692 3.960 0.001 0.000 0.242 57 G HA3 -0.269 3.692 3.960 0.001 0.000 0.242 57 G C 0.765 175.637 174.900 -0.047 0.000 0.989 57 G CA 0.477 45.580 45.100 0.005 0.000 0.682 57 G HN 0.523 nan 8.290 nan 0.000 0.522 58 L N -0.955 120.228 121.223 -0.066 0.000 2.093 58 L HA 0.213 4.553 4.340 0.001 0.000 0.208 58 L C 1.652 178.448 176.870 -0.123 0.000 1.085 58 L CA 1.896 56.677 54.840 -0.099 0.000 0.755 58 L CB -0.044 41.961 42.059 -0.089 0.000 0.904 58 L HN 0.449 nan 8.230 nan 0.000 0.435 59 T N -2.179 112.313 114.554 -0.103 0.000 0.000 59 T HA 0.399 4.749 4.350 0.001 0.000 0.000 59 T C -0.953 173.729 174.700 -0.030 0.000 0.000 59 T CA -0.247 61.806 62.100 -0.079 0.000 0.000 59 T CB 1.672 70.548 68.868 0.013 0.000 0.000 59 T HN 0.159 nan 8.240 nan 0.000 0.000 60 T N -1.290 113.287 114.554 0.038 0.000 2.930 60 T HA 0.515 4.866 4.350 0.001 0.000 0.290 60 T C 0.975 175.769 174.700 0.157 0.000 1.052 60 T CA -0.481 61.660 62.100 0.068 0.000 1.017 60 T CB 1.727 70.627 68.868 0.052 0.000 1.137 60 T HN 0.732 nan 8.240 nan 0.000 0.511 61 E N 0.064 120.350 120.200 0.143 0.000 2.110 61 E HA -0.203 4.147 4.350 0.001 0.000 0.193 61 E C 1.448 178.163 176.600 0.191 0.000 0.988 61 E CA 1.246 57.761 56.400 0.192 0.000 0.804 61 E CB 0.047 29.826 29.700 0.132 0.000 0.745 61 E HN 0.634 nan 8.360 nan 0.000 0.458 62 E N 0.872 121.156 120.200 0.141 0.000 2.072 62 E HA -0.160 4.190 4.350 0.001 0.000 0.191 62 E C 1.899 178.599 176.600 0.168 0.000 0.985 62 E CA 0.981 57.456 56.400 0.125 0.000 0.801 62 E CB -0.215 29.536 29.700 0.084 0.000 0.750 62 E HN 0.438 nan 8.360 nan 0.000 0.452 63 E N -0.388 119.935 120.200 0.205 0.000 2.216 63 E HA -0.076 4.274 4.350 0.001 0.000 0.192 63 E C 0.181 177.074 176.600 0.489 0.000 0.988 63 E CA -0.002 56.563 56.400 0.276 0.000 0.834 63 E CB -0.040 29.779 29.700 0.197 0.000 0.772 63 E HN 0.074 nan 8.360 nan 0.000 0.479 64 F N 3.016 123.120 119.950 0.256 0.000 2.661 64 F HA 0.049 4.577 4.527 0.000 0.000 0.356 64 F C 0.383 176.266 175.800 0.138 0.000 1.244 64 F CA -1.113 57.011 58.000 0.206 0.000 1.290 64 F CB -0.641 38.428 39.000 0.115 0.000 1.677 64 F HN -0.318 nan 8.300 nan 0.000 0.649 65 V N 0.855 120.854 119.914 0.142 0.000 3.441 65 V HA 0.328 4.449 4.120 0.001 0.000 0.300 65 V C 0.544 176.588 176.094 -0.083 0.000 1.062 65 V CA -1.124 61.190 62.300 0.023 0.000 1.064 65 V CB 0.593 32.466 31.823 0.083 0.000 1.197 65 V HN 0.488 nan 8.190 nan 0.000 0.451 66 E N 0.102 120.264 120.200 -0.063 0.000 2.413 66 E HA 0.477 4.827 4.350 0.001 0.000 0.263 66 E C 0.117 176.688 176.600 -0.049 0.000 1.015 66 E CA 0.770 57.128 56.400 -0.069 0.000 0.916 66 E CB 0.294 29.968 29.700 -0.043 0.000 0.947 66 E HN 1.256 nan 8.360 nan 0.000 0.440 67 G N 2.738 111.512 108.800 -0.043 0.000 2.315 67 G HA2 0.231 4.191 3.960 0.001 0.000 0.294 67 G HA3 0.231 4.191 3.960 0.001 0.000 0.294 67 G C -1.421 173.371 174.900 -0.180 0.000 1.300 67 G CA -0.925 44.070 45.100 -0.174 0.000 0.843 67 G HN 0.511 nan 8.290 nan 0.000 0.527 68 I N 0.709 121.086 120.570 -0.321 0.000 2.354 68 I HA 0.496 4.666 4.170 0.001 0.000 0.292 68 I C -0.977 174.953 176.117 -0.311 0.000 0.989 68 I CA -0.651 60.523 61.300 -0.210 0.000 1.188 68 I CB 1.415 39.353 38.000 -0.103 0.000 1.342 68 I HN 0.394 nan 8.210 nan 0.000 0.457 69 Y N 4.726 124.815 120.300 -0.351 0.000 2.524 69 Y HA 0.495 5.046 4.550 0.000 0.000 0.344 69 Y C -0.082 175.658 175.900 -0.267 0.000 1.012 69 Y CA -0.892 57.016 58.100 -0.321 0.000 1.068 69 Y CB 1.969 40.009 38.460 -0.699 0.000 1.249 69 Y HN 0.378 nan 8.280 nan 0.000 0.468 70 K N 1.886 122.247 120.400 -0.065 0.000 2.413 70 K HA 0.679 5.000 4.320 0.001 0.000 0.257 70 K C -2.012 174.618 176.600 0.050 0.000 0.946 70 K CA -0.574 55.600 56.287 -0.187 0.000 0.823 70 K CB 1.232 33.244 32.500 -0.812 0.000 1.109 70 K HN 0.526 nan 8.250 nan 0.000 0.427 71 V N 4.347 124.332 119.914 0.117 0.000 2.350 71 V HA 0.225 4.346 4.120 0.001 0.000 0.276 71 V C -0.270 175.837 176.094 0.022 0.000 1.028 71 V CA -0.566 61.795 62.300 0.102 0.000 0.860 71 V CB 1.062 32.966 31.823 0.135 0.000 0.990 71 V HN 0.826 nan 8.190 nan 0.000 0.453 72 E N 5.710 125.923 120.200 0.022 0.000 2.151 72 E HA 0.557 4.907 4.350 0.001 0.000 0.275 72 E C -1.234 175.347 176.600 -0.032 0.000 0.936 72 E CA -0.658 55.706 56.400 -0.061 0.000 0.777 72 E CB 1.359 31.005 29.700 -0.091 0.000 1.108 72 E HN 0.663 nan 8.360 nan 0.000 0.401 73 I N 4.043 124.571 120.570 -0.071 0.000 2.355 73 I HA 0.166 4.337 4.170 0.001 0.000 0.288 73 I C -0.577 175.530 176.117 -0.016 0.000 0.999 73 I CA -0.880 60.382 61.300 -0.064 0.000 1.163 73 I CB 1.481 39.401 38.000 -0.134 0.000 1.316 73 I HN 0.433 nan 8.210 nan 0.000 0.454 74 D N 5.460 125.874 120.400 0.023 0.000 2.545 74 D HA 0.019 4.659 4.640 0.001 0.000 0.227 74 D C 1.612 177.946 176.300 0.057 0.000 1.150 74 D CA 0.108 54.152 54.000 0.072 0.000 1.046 74 D CB 0.678 41.535 40.800 0.094 0.000 1.098 74 D HN 0.641 nan 8.370 nan 0.000 0.502 75 T N -1.443 113.153 114.554 0.069 0.000 2.904 75 T HA -0.160 4.191 4.350 0.001 0.000 0.267 75 T C 1.738 176.578 174.700 0.233 0.000 1.059 75 T CA 0.581 62.741 62.100 0.100 0.000 1.137 75 T CB 0.232 69.183 68.868 0.138 0.000 0.879 75 T HN 0.183 nan 8.240 nan 0.000 0.467 76 K N 1.016 121.546 120.400 0.218 0.000 2.032 76 K HA -0.094 4.226 4.320 0.001 0.000 0.209 76 K C 2.596 179.304 176.600 0.180 0.000 1.048 76 K CA 1.570 57.988 56.287 0.218 0.000 0.927 76 K CB -0.357 32.216 32.500 0.121 0.000 0.712 76 K HN 0.343 nan 8.250 nan 0.000 0.441 77 S N -0.022 115.754 115.700 0.126 0.000 2.382 77 S HA -0.178 4.292 4.470 0.001 0.000 0.228 77 S C 1.568 176.209 174.600 0.067 0.000 1.027 77 S CA 1.293 59.546 58.200 0.088 0.000 0.991 77 S CB -0.458 62.786 63.200 0.074 0.000 0.823 77 S HN 0.418 nan 8.310 nan 0.000 0.469 78 Y N 0.804 121.056 120.300 -0.080 0.000 2.097 78 Y HA -0.211 4.340 4.550 0.001 0.000 0.282 78 Y C 1.907 177.687 175.900 -0.201 0.000 1.152 78 Y CA 1.455 59.418 58.100 -0.229 0.000 1.136 78 Y CB -0.576 37.625 38.460 -0.432 0.000 0.975 78 Y HN 0.289 nan 8.280 nan 0.000 0.498 79 W N 0.650 121.972 121.300 0.037 0.000 2.381 79 W HA -0.106 4.555 4.660 0.001 0.000 0.301 79 W C 2.463 178.944 176.519 -0.063 0.000 1.205 79 W CA 1.183 58.505 57.345 -0.037 0.000 1.285 79 W CB -0.224 29.291 29.460 0.091 0.000 1.133 79 W HN -0.110 nan 8.180 nan 0.000 0.521 80 K N 0.248 120.763 120.400 0.191 0.000 2.063 80 K HA -0.172 4.148 4.320 0.001 0.000 0.208 80 K C 2.196 178.820 176.600 0.039 0.000 1.048 80 K CA 1.558 57.908 56.287 0.105 0.000 0.928 80 K CB -0.599 31.951 32.500 0.083 0.000 0.713 80 K HN 0.108 nan 8.250 nan 0.000 0.442 81 A N 0.865 123.674 122.820 -0.019 0.000 2.125 81 A HA -0.095 4.226 4.320 0.001 0.000 0.219 81 A C 1.834 179.370 177.584 -0.079 0.000 1.156 81 A CA 1.104 53.105 52.037 -0.061 0.000 0.671 81 A CB -0.342 18.602 19.000 -0.093 0.000 0.794 81 A HN 0.211 nan 8.150 nan 0.000 0.459 82 L N -1.692 119.484 121.223 -0.080 0.000 2.592 82 L HA 0.196 4.537 4.340 0.001 0.000 0.227 82 L C 1.588 178.483 176.870 0.042 0.000 1.127 82 L CA 0.587 55.403 54.840 -0.039 0.000 0.884 82 L CB 0.059 42.097 42.059 -0.035 0.000 1.065 82 L HN 0.582 nan 8.230 nan 0.000 0.457 83 G N 0.884 109.714 108.800 0.051 0.000 2.141 83 G HA2 -0.259 3.702 3.960 0.001 0.000 0.242 83 G HA3 -0.259 3.702 3.960 0.001 0.000 0.242 83 G C 0.098 175.045 174.900 0.078 0.000 0.982 83 G CA -0.144 44.989 45.100 0.056 0.000 0.662 83 G HN 0.278 nan 8.290 nan 0.000 0.527 84 I N 1.546 122.190 120.570 0.123 0.000 2.441 84 I HA 0.520 4.691 4.170 0.001 0.000 0.295 84 I C 0.532 176.723 176.117 0.123 0.000 0.994 84 I CA -0.620 60.751 61.300 0.118 0.000 1.144 84 I CB 2.117 40.194 38.000 0.129 0.000 1.314 84 I HN 0.259 nan 8.210 nan 0.000 0.445 85 S N 7.327 123.077 115.700 0.085 0.000 2.438 85 S HA 0.604 5.074 4.470 0.001 0.000 0.316 85 S C -2.275 172.344 174.600 0.030 0.000 1.084 85 S CA -1.113 57.130 58.200 0.072 0.000 1.107 85 S CB 1.113 64.348 63.200 0.058 0.000 0.981 85 S HN 0.394 nan 8.310 nan 0.000 0.466 86 P HA 0.336 nan 4.420 nan 0.000 0.281 86 P C 0.340 177.460 177.300 -0.300 0.000 1.281 86 P CA -0.779 62.211 63.100 -0.183 0.000 0.811 86 P CB 0.695 32.388 31.700 -0.011 0.000 1.154 87 F N 0.494 119.987 119.950 -0.762 0.000 2.118 87 F HA 0.004 4.531 4.527 0.001 0.000 0.293 87 F C 1.042 176.559 175.800 -0.471 0.000 1.102 87 F CA 1.137 58.654 58.000 -0.805 0.000 1.247 87 F CB -0.832 37.469 39.000 -1.166 0.000 1.017 87 F HN 0.296 nan 8.300 nan 0.000 0.475 88 H N 0.289 119.282 119.070 -0.129 0.000 2.551 88 H HA 0.166 4.723 4.556 0.001 0.000 0.358 88 H C 1.254 176.489 175.328 -0.156 0.000 1.151 88 H CA -0.103 55.856 56.048 -0.148 0.000 1.374 88 H CB 0.629 30.487 29.762 0.160 0.000 1.473 88 H HN 0.054 nan 8.280 nan 0.000 0.574 89 E N 1.029 121.143 120.200 -0.144 0.000 2.112 89 E HA -0.041 4.309 4.350 0.001 0.000 0.190 89 E C -0.066 176.476 176.600 -0.097 0.000 0.979 89 E CA 1.048 57.331 56.400 -0.196 0.000 0.814 89 E CB 0.089 29.557 29.700 -0.387 0.000 0.762 89 E HN 0.785 nan 8.360 nan 0.000 0.460 90 H N -3.095 116.008 119.070 0.054 0.000 2.917 90 H HA 0.640 5.197 4.556 0.001 0.000 0.299 90 H C -1.405 173.856 175.328 -0.111 0.000 1.418 90 H CA -0.757 55.282 56.048 -0.015 0.000 1.138 90 H CB 0.589 30.335 29.762 -0.027 0.000 1.830 90 H HN -0.026 nan 8.280 nan 0.000 0.514 91 A N 0.850 123.637 122.820 -0.055 0.000 2.304 91 A HA 0.683 5.003 4.320 0.001 0.000 0.323 91 A C -1.010 176.514 177.584 -0.101 0.000 1.195 91 A CA -0.781 51.022 52.037 -0.390 0.000 0.826 91 A CB 0.557 18.930 19.000 -1.043 0.000 1.184 91 A HN 0.610 nan 8.150 nan 0.000 0.496 92 E N 0.957 121.165 120.200 0.013 0.000 2.199 92 E HA 0.581 4.931 4.350 0.001 0.000 0.269 92 E C -1.097 175.534 176.600 0.052 0.000 0.899 92 E CA -0.709 55.697 56.400 0.009 0.000 0.772 92 E CB 1.889 31.608 29.700 0.032 0.000 1.155 92 E HN 0.219 nan 8.360 nan 0.000 0.408 93 V N 2.782 122.731 119.914 0.058 0.000 2.444 93 V HA 0.470 4.590 4.120 0.001 0.000 0.294 93 V C -0.767 175.465 176.094 0.229 0.000 1.022 93 V CA -0.855 61.524 62.300 0.133 0.000 0.850 93 V CB 1.729 33.612 31.823 0.101 0.000 0.992 93 V HN 0.520 nan 8.190 nan 0.000 0.426 94 V N 6.610 126.676 119.914 0.253 0.000 2.487 94 V HA 0.730 4.850 4.120 0.001 0.000 0.298 94 V C -0.614 175.712 176.094 0.386 0.000 1.028 94 V CA -0.533 61.923 62.300 0.260 0.000 0.860 94 V CB 1.324 33.245 31.823 0.163 0.000 0.991 94 V HN 0.821 nan 8.190 nan 0.000 0.427 95 F N 1.008 121.021 119.950 0.104 0.000 2.668 95 F HA 0.755 5.283 4.527 0.001 0.000 0.309 95 F C -0.367 175.486 175.800 0.087 0.000 1.117 95 F CA -0.996 57.049 58.000 0.076 0.000 0.951 95 F CB 1.154 40.172 39.000 0.029 0.000 1.323 95 F HN 0.252 nan 8.300 nan 0.000 0.451 96 T N 2.123 116.746 114.554 0.114 0.000 2.817 96 T HA 0.717 5.067 4.350 0.001 0.000 0.293 96 T C -0.129 174.599 174.700 0.047 0.000 0.964 96 T CA 0.040 62.151 62.100 0.018 0.000 1.085 96 T CB 0.997 69.893 68.868 0.048 0.000 0.921 96 T HN 0.942 nan 8.240 nan 0.000 0.502 97 A N 3.211 125.973 122.820 -0.097 0.000 2.374 97 A HA 0.698 5.018 4.320 0.001 0.000 0.317 97 A C 0.559 178.081 177.584 -0.103 0.000 1.094 97 A CA -0.888 51.042 52.037 -0.178 0.000 0.765 97 A CB 0.530 19.108 19.000 -0.705 0.000 1.268 97 A HN 0.798 nan 8.150 nan 0.000 0.438 98 N N 0.597 119.328 118.700 0.051 0.000 2.741 98 N HA -0.173 4.568 4.740 0.001 0.000 0.251 98 N C 0.280 175.799 175.510 0.015 0.000 1.112 98 N CA 1.323 54.385 53.050 0.019 0.000 0.750 98 N CB -0.791 37.607 38.487 -0.148 0.000 1.119 98 N HN 0.930 nan 8.380 nan 0.000 0.561 99 D N -0.966 119.458 120.400 0.039 0.000 2.363 99 D HA 0.011 4.652 4.640 0.001 0.000 0.226 99 D C 0.066 176.383 176.300 0.028 0.000 1.020 99 D CA 0.451 54.465 54.000 0.024 0.000 0.892 99 D CB -0.031 40.784 40.800 0.025 0.000 0.900 99 D HN 0.161 nan 8.370 nan 0.000 0.531 100 S N -0.375 115.347 115.700 0.036 0.000 2.901 100 S HA 0.571 5.041 4.470 0.001 0.000 0.248 100 S C 0.336 174.951 174.600 0.025 0.000 1.021 100 S CA -0.316 57.901 58.200 0.028 0.000 1.090 100 S CB 1.076 64.293 63.200 0.029 0.000 1.039 100 S HN 0.721 nan 8.310 nan 0.000 0.514 101 G N 2.415 111.230 108.800 0.024 0.000 2.603 101 G HA2 -0.027 3.933 3.960 0.001 0.000 0.686 101 G HA3 -0.027 3.933 3.960 0.001 0.000 0.686 101 G C -3.555 171.366 174.900 0.034 0.000 1.286 101 G CA -1.320 43.794 45.100 0.024 0.000 0.871 101 G HN 0.123 nan 8.290 nan 0.000 0.568 102 P HA 0.420 nan 4.420 nan 0.000 0.268 102 P C -0.121 177.210 177.300 0.051 0.000 1.204 102 P CA 0.073 63.212 63.100 0.066 0.000 0.768 102 P CB 0.621 32.365 31.700 0.074 0.000 0.842 103 R N 2.465 123.010 120.500 0.076 0.000 2.888 103 R HA 0.515 4.855 4.340 0.001 0.000 0.264 103 R C -0.024 176.213 176.300 -0.105 0.000 1.045 103 R CA -0.975 55.058 56.100 -0.111 0.000 0.962 103 R CB 1.759 31.854 30.300 -0.342 0.000 1.210 103 R HN 0.456 nan 8.270 nan 0.000 0.479 104 R N 1.025 121.383 120.500 -0.236 0.000 2.393 104 R HA 0.432 4.773 4.340 0.001 0.000 0.310 104 R C -0.845 175.271 176.300 -0.307 0.000 0.968 104 R CA -0.498 55.534 56.100 -0.112 0.000 0.867 104 R CB 1.125 31.399 30.300 -0.043 0.000 1.124 104 R HN 0.451 nan 8.270 nan 0.000 0.450 105 Y N 0.455 120.797 120.300 0.070 0.000 2.341 105 Y HA 0.270 4.820 4.550 0.000 0.000 0.338 105 Y C 0.157 176.031 175.900 -0.044 0.000 0.965 105 Y CA -0.624 57.481 58.100 0.009 0.000 1.108 105 Y CB 2.470 40.962 38.460 0.053 0.000 1.180 105 Y HN 0.416 nan 8.280 nan 0.000 0.458 106 T N 5.386 119.971 114.554 0.053 0.000 2.770 106 T HA 0.488 4.839 4.350 0.001 0.000 0.283 106 T C -0.403 174.279 174.700 -0.031 0.000 0.988 106 T CA -0.543 61.560 62.100 0.006 0.000 0.957 106 T CB 0.348 69.210 68.868 -0.009 0.000 0.930 106 T HN 0.282 nan 8.240 nan 0.000 0.443 107 I N 3.331 123.866 120.570 -0.058 0.000 2.312 107 I HA 0.557 4.728 4.170 0.001 0.000 0.290 107 I C 0.407 176.484 176.117 -0.066 0.000 1.008 107 I CA -0.877 60.369 61.300 -0.089 0.000 1.226 107 I CB 0.622 38.555 38.000 -0.112 0.000 1.371 107 I HN 0.626 nan 8.210 nan 0.000 0.468 108 A N 5.577 128.366 122.820 -0.051 0.000 2.337 108 A HA 0.925 5.245 4.320 0.001 0.000 0.329 108 A C -0.353 177.215 177.584 -0.027 0.000 1.146 108 A CA -0.487 51.525 52.037 -0.041 0.000 0.800 108 A CB 1.472 20.457 19.000 -0.026 0.000 1.220 108 A HN 0.832 nan 8.150 nan 0.000 0.472 109 A N 1.362 124.161 122.820 -0.035 0.000 2.422 109 A HA 0.679 4.999 4.320 0.001 0.000 0.302 109 A C -1.394 176.193 177.584 0.004 0.000 1.041 109 A CA -0.427 51.604 52.037 -0.009 0.000 0.708 109 A CB 1.280 20.244 19.000 -0.059 0.000 1.257 109 A HN 1.615 nan 8.150 nan 0.000 0.414 110 L N 3.043 124.306 121.223 0.068 0.000 2.319 110 L HA 0.675 5.016 4.340 0.001 0.000 0.281 110 L C -1.258 175.713 176.870 0.168 0.000 1.005 110 L CA -0.248 54.645 54.840 0.088 0.000 0.828 110 L CB 0.904 43.013 42.059 0.083 0.000 1.227 110 L HN 0.611 nan 8.230 nan 0.000 0.415 111 L N 4.380 125.721 121.223 0.197 0.000 2.309 111 L HA 0.684 5.025 4.340 0.001 0.000 0.282 111 L C -0.006 177.211 176.870 0.578 0.000 1.036 111 L CA -0.368 54.705 54.840 0.389 0.000 0.806 111 L CB 1.613 43.858 42.059 0.310 0.000 1.220 111 L HN 0.630 nan 8.230 nan 0.000 0.429 112 S N 1.881 117.879 115.700 0.498 0.000 2.599 112 S HA 0.444 4.915 4.470 0.001 0.000 0.287 112 S C -2.028 172.517 174.600 -0.091 0.000 1.105 112 S CA -0.975 57.352 58.200 0.210 0.000 0.899 112 S CB 2.412 65.690 63.200 0.131 0.000 1.100 112 S HN 0.366 nan 8.310 nan 0.000 0.482 113 P HA -0.065 nan 4.420 nan 0.000 0.215 113 P C 0.131 177.347 177.300 -0.140 0.000 1.153 113 P CA 1.396 64.082 63.100 -0.690 0.000 0.853 113 P CB 0.055 31.439 31.700 -0.528 0.000 0.788 114 Y N -1.837 118.422 120.300 -0.068 0.000 2.584 114 Y HA 0.459 5.010 4.550 0.001 0.000 0.254 114 Y C 0.626 176.608 175.900 0.136 0.000 1.177 114 Y CA -0.072 58.038 58.100 0.016 0.000 1.216 114 Y CB 0.579 38.961 38.460 -0.130 0.000 1.172 114 Y HN -0.162 nan 8.280 nan 0.000 0.529 115 S N 0.124 116.011 115.700 0.312 0.000 2.542 115 S HA 0.605 5.075 4.470 0.001 0.000 0.276 115 S C -1.805 172.920 174.600 0.209 0.000 1.148 115 S CA -0.536 57.783 58.200 0.199 0.000 0.886 115 S CB 0.624 63.880 63.200 0.094 0.000 1.109 115 S HN 0.187 nan 8.310 nan 0.000 0.458 116 Y N 0.491 120.818 120.300 0.044 0.000 2.597 116 Y HA 0.848 5.399 4.550 0.001 0.000 0.340 116 Y C -0.643 175.261 175.900 0.007 0.000 1.097 116 Y CA -0.818 57.295 58.100 0.022 0.000 1.037 116 Y CB 1.119 39.568 38.460 -0.019 0.000 1.305 116 Y HN 0.665 nan 8.280 nan 0.000 0.463 117 S N 1.282 117.121 115.700 0.232 0.000 2.542 117 S HA 0.801 5.272 4.470 0.001 0.000 0.293 117 S C -1.248 173.468 174.600 0.192 0.000 1.089 117 S CA -0.274 58.011 58.200 0.140 0.000 0.961 117 S CB 2.064 65.303 63.200 0.065 0.000 1.062 117 S HN 1.132 nan 8.310 nan 0.000 0.483 118 T N 1.551 116.192 114.554 0.145 0.000 2.893 118 T HA 0.769 5.120 4.350 0.001 0.000 0.293 118 T C -0.931 173.796 174.700 0.045 0.000 1.027 118 T CA -0.191 61.965 62.100 0.094 0.000 0.988 118 T CB 1.499 70.434 68.868 0.110 0.000 1.043 118 T HN 1.209 nan 8.240 nan 0.000 0.461 119 T N 0.739 115.301 114.554 0.014 0.000 2.903 119 T HA 0.843 5.194 4.350 0.001 0.000 0.299 119 T C -0.811 173.871 174.700 -0.030 0.000 1.093 119 T CA -0.835 61.264 62.100 -0.001 0.000 1.002 119 T CB 1.648 70.519 68.868 0.004 0.000 1.127 119 T HN 0.868 nan 8.240 nan 0.000 0.488 120 A N 1.757 124.557 122.820 -0.035 0.000 2.342 120 A HA 0.776 5.097 4.320 0.001 0.000 0.323 120 A C -0.656 176.912 177.584 -0.028 0.000 1.125 120 A CA -0.812 51.193 52.037 -0.053 0.000 0.785 120 A CB 1.429 20.379 19.000 -0.083 0.000 1.221 120 A HN 0.952 nan 8.150 nan 0.000 0.463 121 V N 3.035 122.931 119.914 -0.030 0.000 2.378 121 V HA 0.436 4.556 4.120 0.001 0.000 0.288 121 V C -0.461 175.592 176.094 -0.068 0.000 1.016 121 V CA -0.480 61.799 62.300 -0.036 0.000 0.840 121 V CB 1.362 33.167 31.823 -0.030 0.000 0.994 121 V HN 0.636 nan 8.190 nan 0.000 0.431 122 V N 3.982 123.841 119.914 -0.093 0.000 2.417 122 V HA 0.558 4.679 4.120 0.001 0.000 0.291 122 V C 0.201 176.193 176.094 -0.170 0.000 1.024 122 V CA -0.190 61.984 62.300 -0.210 0.000 0.861 122 V CB 1.951 33.656 31.823 -0.198 0.000 0.985 122 V HN 0.902 nan 8.190 nan 0.000 0.436 123 T N 3.640 118.074 114.554 -0.200 0.000 2.841 123 T HA 0.330 4.680 4.350 0.001 0.000 0.283 123 T C -0.231 174.391 174.700 -0.131 0.000 1.000 123 T CA -0.485 61.539 62.100 -0.127 0.000 0.977 123 T CB 1.254 70.071 68.868 -0.084 0.000 0.979 123 T HN 0.753 nan 8.240 nan 0.000 0.446 124 N N 4.716 123.367 118.700 -0.083 0.000 2.469 124 N HA 0.293 5.034 4.740 0.001 0.000 0.239 124 N C -1.789 173.699 175.510 -0.037 0.000 1.053 124 N CA -1.597 51.417 53.050 -0.060 0.000 0.937 124 N CB 0.477 38.940 38.487 -0.040 0.000 1.163 124 N HN 0.285 nan 8.380 nan 0.000 0.509 125 P HA -0.044 nan 4.420 nan 0.000 0.275 125 P C -0.802 176.493 177.300 -0.008 0.000 1.255 125 P CA 0.361 63.453 63.100 -0.013 0.000 0.843 125 P CB 0.390 32.092 31.700 0.005 0.000 0.948 126 K N -1.300 119.098 120.400 -0.003 0.000 7.375 126 K HA 0.077 4.398 4.320 0.001 0.000 0.897 126 K C -1.658 174.941 176.600 -0.003 0.000 1.123 126 K CA -0.455 55.831 56.287 -0.001 0.000 0.886 126 K CB -0.312 32.186 32.500 -0.004 0.000 1.256 126 K HN 0.599 nan 8.250 nan 0.000 0.546 127 E N 0.000 120.199 120.200 -0.002 0.000 2.725 127 E HA 0.000 4.350 4.350 0.001 0.000 0.291 127 E CA 0.000 56.398 56.400 -0.004 0.000 0.976 127 E CB 0.000 29.698 29.700 -0.003 0.000 0.812 127 E HN 0.000 nan 8.360 nan 0.000 0.440