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 1tsh_1_B DATA FIRST_RESID 1 DATA SEQUENCE GPTGTGESKC PLMVKVLDAV RGSPAINVAV HVFRKAADDT WEPFASGKTS DATA SEQUENCE ESGELHGLTA 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 0.000 0.000 0.244 1 G C 0.000 174.885 174.900 -0.026 0.000 0.946 1 G CA 0.000 45.083 45.100 -0.028 0.000 0.502 2 P HA 0.562 nan 4.420 nan 0.000 0.269 2 P C -0.435 176.859 177.300 -0.011 0.000 1.215 2 P CA 0.286 63.384 63.100 -0.002 0.000 0.780 2 P CB 1.618 33.344 31.700 0.045 0.000 0.898 3 T N -1.336 113.208 114.554 -0.017 0.000 2.658 3 T HA 0.617 4.967 4.350 0.000 0.000 0.305 3 T C -0.813 173.854 174.700 -0.055 0.000 1.551 3 T CA 0.208 62.289 62.100 -0.032 0.000 0.985 3 T CB 0.954 69.798 68.868 -0.040 0.000 1.731 3 T HN 0.808 nan 8.240 nan 0.000 0.486 4 G N -0.118 108.638 108.800 -0.073 0.000 2.494 4 G HA2 0.422 4.382 3.960 0.000 0.000 0.308 4 G HA3 0.422 4.382 3.960 0.000 0.000 0.308 4 G C 0.708 175.536 174.900 -0.121 0.000 1.263 4 G CA 0.632 45.668 45.100 -0.107 0.000 0.840 4 G HN 0.748 nan 8.290 nan 0.000 0.479 5 T N -0.054 114.397 114.554 -0.172 0.000 2.721 5 T HA 0.144 4.495 4.350 0.000 0.000 0.268 5 T C 1.134 175.747 174.700 -0.145 0.000 1.038 5 T CA 2.134 64.116 62.100 -0.196 0.000 1.145 5 T CB -0.338 68.325 68.868 -0.342 0.000 0.858 5 T HN 1.529 nan 8.240 nan 0.000 0.459 6 G N 1.189 109.914 108.800 -0.124 0.000 2.182 6 G HA2 0.377 4.337 3.960 0.000 0.000 0.293 6 G HA3 0.377 4.337 3.960 0.000 0.000 0.293 6 G C -1.099 173.768 174.900 -0.055 0.000 1.409 6 G CA -0.596 44.457 45.100 -0.078 0.000 1.153 6 G HN 0.104 nan 8.290 nan 0.000 0.586 7 E N 2.002 122.176 120.200 -0.043 0.000 2.220 7 E HA 0.449 4.799 4.350 0.000 0.000 0.272 7 E C -0.318 176.272 176.600 -0.016 0.000 1.099 7 E CA 0.419 56.803 56.400 -0.027 0.000 0.907 7 E CB 0.648 30.332 29.700 -0.026 0.000 1.022 7 E HN 0.306 nan 8.360 nan 0.000 0.428 8 S N 3.485 119.181 115.700 -0.007 0.000 2.790 8 S HA 0.218 4.688 4.470 0.000 0.000 0.292 8 S C -0.715 173.892 174.600 0.013 0.000 1.197 8 S CA -0.928 57.274 58.200 0.003 0.000 0.851 8 S CB 0.737 63.943 63.200 0.011 0.000 1.217 8 S HN 0.523 nan 8.310 nan 0.000 0.526 9 K N 1.611 122.023 120.400 0.020 0.000 2.046 9 K HA 0.083 4.404 4.320 0.000 0.000 0.248 9 K C -0.658 175.964 176.600 0.036 0.000 1.123 9 K CA -0.063 56.240 56.287 0.027 0.000 1.145 9 K CB -1.013 31.505 32.500 0.029 0.000 1.028 9 K HN 0.589 nan 8.250 nan 0.000 0.354 10 C N 6.621 125.945 119.300 0.040 0.000 1.764 10 C HA -0.042 4.419 4.460 0.000 0.000 0.445 10 C C -1.130 173.874 174.990 0.023 0.000 1.474 10 C CA -1.158 57.878 59.018 0.029 0.000 1.548 10 C CB -0.895 26.889 27.740 0.074 0.000 2.877 10 C HN 0.688 nan 8.230 nan 0.000 0.612 11 P HA 0.097 nan 4.420 nan 0.000 0.235 11 P C -0.016 177.297 177.300 0.023 0.000 1.177 11 P CA 0.631 63.779 63.100 0.080 0.000 0.785 11 P CB 0.266 32.035 31.700 0.115 0.000 0.885 12 L N -0.878 120.249 121.223 -0.161 0.000 2.470 12 L HA 0.618 4.958 4.340 0.000 0.000 0.268 12 L C -1.295 175.484 176.870 -0.151 0.000 0.964 12 L CA -0.546 54.183 54.840 -0.186 0.000 0.839 12 L CB 1.762 43.545 42.059 -0.460 0.000 1.276 12 L HN -0.257 nan 8.230 nan 0.000 0.403 13 M N 4.729 124.250 119.600 -0.132 0.000 2.501 13 M HA 0.644 5.124 4.480 0.000 0.000 0.293 13 M C -1.775 174.407 176.300 -0.195 0.000 1.192 13 M CA -0.598 54.565 55.300 -0.228 0.000 0.886 13 M CB 2.432 34.873 32.600 -0.265 0.000 1.710 13 M HN 0.369 nan 8.290 nan 0.000 0.457 14 V N 3.897 123.671 119.914 -0.233 0.000 2.604 14 V HA 0.616 4.736 4.120 0.000 0.000 0.305 14 V C -0.361 175.629 176.094 -0.172 0.000 1.043 14 V CA -0.905 61.296 62.300 -0.164 0.000 0.888 14 V CB 2.153 33.898 31.823 -0.131 0.000 0.995 14 V HN 0.659 nan 8.190 nan 0.000 0.429 15 K N 3.148 123.474 120.400 -0.124 0.000 2.507 15 K HA 0.686 5.006 4.320 0.000 0.000 0.252 15 K C -1.672 174.875 176.600 -0.088 0.000 0.943 15 K CA -0.371 55.856 56.287 -0.100 0.000 0.808 15 K CB 2.099 34.553 32.500 -0.076 0.000 1.142 15 K HN 0.497 nan 8.250 nan 0.000 0.426 16 V N 5.367 125.220 119.914 -0.103 0.000 2.604 16 V HA 0.578 4.698 4.120 0.000 0.000 0.305 16 V C -0.114 175.907 176.094 -0.121 0.000 1.043 16 V CA -0.937 61.287 62.300 -0.126 0.000 0.888 16 V CB 1.910 33.616 31.823 -0.195 0.000 0.995 16 V HN 0.580 nan 8.190 nan 0.000 0.429 17 L N 2.687 123.856 121.223 -0.091 0.000 2.354 17 L HA 0.652 4.993 4.340 0.000 0.000 0.264 17 L C -0.915 175.933 176.870 -0.036 0.000 1.008 17 L CA -0.629 54.180 54.840 -0.053 0.000 0.819 17 L CB 2.390 44.448 42.059 -0.003 0.000 1.339 17 L HN 0.559 nan 8.230 nan 0.000 0.420 18 D N 0.991 121.398 120.400 0.011 0.000 2.392 18 D HA 0.374 5.014 4.640 0.000 0.000 0.228 18 D C 0.368 176.781 176.300 0.189 0.000 1.074 18 D CA -0.312 53.761 54.000 0.121 0.000 0.838 18 D CB 2.217 43.097 40.800 0.134 0.000 1.067 18 D HN 0.615 nan 8.370 nan 0.000 0.511 19 A N 3.282 126.253 122.820 0.252 0.000 2.206 19 A HA 0.043 4.363 4.320 0.000 0.000 0.211 19 A C 1.805 179.508 177.584 0.198 0.000 1.158 19 A CA 0.425 52.578 52.037 0.194 0.000 0.761 19 A CB 0.196 19.301 19.000 0.175 0.000 0.801 19 A HN 0.478 nan 8.150 nan 0.000 0.473 20 V N -0.566 119.524 119.914 0.292 0.000 2.500 20 V HA -0.056 4.064 4.120 0.000 0.000 0.243 20 V C 2.321 178.529 176.094 0.191 0.000 1.039 20 V CA 1.567 64.015 62.300 0.247 0.000 1.053 20 V CB -0.501 31.539 31.823 0.362 0.000 0.695 20 V HN 0.509 nan 8.190 nan 0.000 0.463 21 R N 0.095 120.716 120.500 0.202 0.000 2.290 21 R HA 0.287 4.627 4.340 0.000 0.000 0.197 21 R C 1.340 177.701 176.300 0.102 0.000 0.913 21 R CA 0.637 56.820 56.100 0.137 0.000 1.040 21 R CB 0.344 30.724 30.300 0.132 0.000 0.992 21 R HN 0.527 nan 8.270 nan 0.000 0.500 22 G N 2.101 110.965 108.800 0.106 0.000 2.298 22 G HA2 -0.272 3.688 3.960 0.000 0.000 0.287 22 G HA3 -0.272 3.688 3.960 0.000 0.000 0.287 22 G C -0.205 174.732 174.900 0.061 0.000 1.075 22 G CA 0.491 45.637 45.100 0.076 0.000 0.960 22 G HN 0.427 nan 8.290 nan 0.000 0.502 23 S N -1.355 114.384 115.700 0.066 0.000 2.625 23 S HA 0.883 5.353 4.470 0.000 0.000 0.271 23 S C -3.051 171.568 174.600 0.031 0.000 1.161 23 S CA -1.283 56.946 58.200 0.048 0.000 0.820 23 S CB 3.083 66.316 63.200 0.056 0.000 1.137 23 S HN 0.258 nan 8.310 nan 0.000 0.470 24 P HA 0.373 nan 4.420 nan 0.000 0.272 24 P C -0.933 176.345 177.300 -0.037 0.000 1.223 24 P CA -0.177 62.913 63.100 -0.017 0.000 0.784 24 P CB 0.396 32.090 31.700 -0.010 0.000 0.923 25 A N 4.126 126.866 122.820 -0.134 0.000 2.316 25 A HA 0.426 4.746 4.320 0.000 0.000 0.311 25 A C 0.464 177.962 177.584 -0.144 0.000 1.339 25 A CA -0.619 51.251 52.037 -0.278 0.000 0.960 25 A CB -0.776 17.775 19.000 -0.748 0.000 1.152 25 A HN 0.433 nan 8.150 nan 0.000 0.547 26 I N 1.495 122.080 120.570 0.026 0.000 2.499 26 I HA 0.159 4.330 4.170 0.000 0.000 0.296 26 I C 0.518 176.667 176.117 0.053 0.000 0.992 26 I CA -0.490 60.827 61.300 0.028 0.000 1.297 26 I CB 0.780 38.803 38.000 0.038 0.000 1.410 26 I HN 0.871 nan 8.210 nan 0.000 0.507 27 N N 1.502 120.208 118.700 0.011 0.000 2.721 27 N HA -0.146 4.594 4.740 0.000 0.000 0.249 27 N C -0.907 174.613 175.510 0.017 0.000 1.072 27 N CA 0.109 53.165 53.050 0.010 0.000 0.710 27 N CB -0.926 37.572 38.487 0.017 0.000 0.993 27 N HN 0.244 nan 8.380 nan 0.000 0.547 28 V N 0.380 120.279 119.914 -0.026 0.000 2.465 28 V HA 0.607 4.727 4.120 0.000 0.000 0.279 28 V C 0.866 176.925 176.094 -0.058 0.000 1.045 28 V CA -0.559 61.711 62.300 -0.049 0.000 0.938 28 V CB 1.463 33.179 31.823 -0.178 0.000 0.986 28 V HN 0.329 nan 8.190 nan 0.000 0.467 29 A N 5.257 128.062 122.820 -0.026 0.000 2.409 29 A HA 0.643 4.963 4.320 0.000 0.000 0.262 29 A C -0.396 177.152 177.584 -0.061 0.000 1.113 29 A CA -0.222 51.786 52.037 -0.049 0.000 0.790 29 A CB 0.445 19.469 19.000 0.040 0.000 1.046 29 A HN 0.719 nan 8.150 nan 0.000 0.496 30 V N 4.617 124.424 119.914 -0.178 0.000 2.531 30 V HA 0.374 4.494 4.120 0.000 0.000 0.301 30 V C -0.575 175.331 176.094 -0.312 0.000 1.034 30 V CA -0.585 61.626 62.300 -0.147 0.000 0.865 30 V CB 1.562 33.307 31.823 -0.131 0.000 0.995 30 V HN 0.947 nan 8.190 nan 0.000 0.424 31 H N 2.984 121.983 119.070 -0.118 0.000 2.505 31 H HA 0.610 5.167 4.556 0.000 0.000 0.338 31 H C -1.032 174.083 175.328 -0.355 0.000 1.057 31 H CA -0.478 55.411 56.048 -0.264 0.000 1.202 31 H CB 2.515 32.124 29.762 -0.255 0.000 1.466 31 H HN 0.411 nan 8.280 nan 0.000 0.499 32 V N 4.744 124.468 119.914 -0.318 0.000 2.483 32 V HA 0.357 4.477 4.120 0.000 0.000 0.295 32 V C -0.478 175.420 176.094 -0.327 0.000 1.035 32 V CA -0.547 61.668 62.300 -0.143 0.000 0.896 32 V CB 1.042 32.940 31.823 0.125 0.000 0.986 32 V HN 0.484 nan 8.190 nan 0.000 0.447 33 F N 2.536 122.590 119.950 0.173 0.000 2.588 33 F HA 0.710 5.237 4.527 0.000 0.000 0.314 33 F C 0.095 176.031 175.800 0.228 0.000 1.069 33 F CA -0.810 57.326 58.000 0.227 0.000 0.931 33 F CB 2.050 41.126 39.000 0.127 0.000 1.260 33 F HN 0.291 nan 8.300 nan 0.000 0.465 34 R N 1.869 122.620 120.500 0.417 0.000 2.534 34 R HA 0.349 4.690 4.340 0.000 0.000 0.301 34 R C -0.849 175.483 176.300 0.052 0.000 0.961 34 R CA -0.921 55.167 56.100 -0.019 0.000 0.871 34 R CB 1.504 31.648 30.300 -0.261 0.000 1.170 34 R HN 0.713 nan 8.270 nan 0.000 0.446 35 K N 3.267 123.517 120.400 -0.251 0.000 2.402 35 K HA 0.189 4.509 4.320 0.000 0.000 0.285 35 K C -0.524 175.849 176.600 -0.378 0.000 1.054 35 K CA -0.056 55.839 56.287 -0.654 0.000 1.001 35 K CB 0.797 32.768 32.500 -0.881 0.000 0.946 35 K HN 0.651 nan 8.250 nan 0.000 0.473 36 A N 3.750 126.390 122.820 -0.298 0.000 2.280 36 A HA 0.410 4.730 4.320 0.000 0.000 0.268 36 A C 1.251 178.720 177.584 -0.192 0.000 1.111 36 A CA 0.374 52.302 52.037 -0.181 0.000 0.814 36 A CB 0.358 19.292 19.000 -0.110 0.000 1.093 36 A HN 0.956 nan 8.150 nan 0.000 0.498 37 A N 0.233 122.975 122.820 -0.130 0.000 1.948 37 A HA -0.169 4.151 4.320 0.000 0.000 0.220 37 A C 1.362 178.873 177.584 -0.122 0.000 1.177 37 A CA 2.029 53.998 52.037 -0.114 0.000 0.636 37 A CB -0.647 18.307 19.000 -0.077 0.000 0.815 37 A HN 0.869 nan 8.150 nan 0.000 0.449 38 D N -1.976 118.352 120.400 -0.119 0.000 2.325 38 D HA 0.084 4.724 4.640 0.000 0.000 0.234 38 D C -0.428 175.775 176.300 -0.161 0.000 1.122 38 D CA 0.678 54.609 54.000 -0.115 0.000 0.850 38 D CB -0.309 40.440 40.800 -0.084 0.000 0.921 38 D HN 0.320 nan 8.370 nan 0.000 0.513 39 D N -0.046 120.218 120.400 -0.228 0.000 3.046 39 D HA -0.151 4.489 4.640 0.000 0.000 0.210 39 D C -0.120 175.916 176.300 -0.440 0.000 1.124 39 D CA 1.569 55.368 54.000 -0.334 0.000 0.986 39 D CB -1.668 38.981 40.800 -0.252 0.000 1.118 39 D HN 0.572 nan 8.370 nan 0.000 0.416 40 T N -3.402 110.950 114.554 -0.336 0.000 2.918 40 T HA 0.475 4.825 4.350 0.000 0.000 0.283 40 T C 0.196 174.686 174.700 -0.350 0.000 1.001 40 T CA -0.692 61.231 62.100 -0.295 0.000 1.041 40 T CB 0.934 69.730 68.868 -0.119 0.000 1.028 40 T HN 0.184 nan 8.240 nan 0.000 0.511 41 W N 1.729 122.972 121.300 -0.095 0.000 2.422 41 W HA 0.298 4.958 4.660 0.000 0.000 0.349 41 W C 0.854 177.430 176.519 0.095 0.000 1.062 41 W CA -0.672 56.628 57.345 -0.076 0.000 1.497 41 W CB 0.238 29.498 29.460 -0.333 0.000 1.407 41 W HN 0.726 nan 8.180 nan 0.000 0.393 42 E N 5.138 125.539 120.200 0.336 0.000 2.324 42 E HA 0.110 4.460 4.350 0.000 0.000 0.271 42 E C -2.040 174.849 176.600 0.481 0.000 1.028 42 E CA -2.005 54.586 56.400 0.317 0.000 0.890 42 E CB 0.876 30.692 29.700 0.193 0.000 1.004 42 E HN 0.018 nan 8.360 nan 0.000 0.431 43 P HA -0.049 nan 4.420 nan 0.000 0.265 43 P C -0.869 176.557 177.300 0.210 0.000 1.193 43 P CA 0.375 63.625 63.100 0.250 0.000 0.765 43 P CB 0.315 32.117 31.700 0.171 0.000 0.823 44 F N 3.276 123.183 119.950 -0.072 0.000 2.495 44 F HA 0.592 5.120 4.527 0.000 0.000 0.272 44 F C 0.120 175.890 175.800 -0.051 0.000 0.919 44 F CA 0.585 58.586 58.000 0.002 0.000 1.178 44 F CB 0.256 39.319 39.000 0.104 0.000 1.030 44 F HN 0.364 nan 8.300 nan 0.000 0.777 45 A N -0.358 122.374 122.820 -0.146 0.000 2.601 45 A HA 0.694 5.014 4.320 0.000 0.000 0.291 45 A C -1.120 176.339 177.584 -0.207 0.000 1.075 45 A CA 0.110 52.008 52.037 -0.231 0.000 0.671 45 A CB 0.796 19.655 19.000 -0.236 0.000 1.277 45 A HN 0.579 nan 8.150 nan 0.000 0.417 46 S N -0.840 114.725 115.700 -0.225 0.000 2.587 46 S HA 0.957 5.427 4.470 0.000 0.000 0.269 46 S C -0.275 174.166 174.600 -0.265 0.000 1.154 46 S CA 0.113 58.119 58.200 -0.322 0.000 0.824 46 S CB 1.074 64.010 63.200 -0.439 0.000 1.118 46 S HN 2.724 nan 8.310 nan 0.000 0.462 47 G N 0.521 109.141 108.800 -0.300 0.000 2.340 47 G HA2 0.538 4.498 3.960 0.000 0.000 0.299 47 G HA3 0.538 4.498 3.960 0.000 0.000 0.299 47 G C -2.363 172.429 174.900 -0.180 0.000 1.291 47 G CA -0.846 44.137 45.100 -0.196 0.000 0.841 47 G HN 0.648 nan 8.290 nan 0.000 0.500 48 K N 0.748 121.078 120.400 -0.116 0.000 2.371 48 K HA 0.585 4.905 4.320 0.000 0.000 0.251 48 K C 0.134 176.692 176.600 -0.069 0.000 0.934 48 K CA -0.506 55.728 56.287 -0.087 0.000 0.798 48 K CB 1.958 34.423 32.500 -0.059 0.000 1.204 48 K HN 0.893 nan 8.250 nan 0.000 0.427 49 T N -0.896 113.617 114.554 -0.069 0.000 2.926 49 T HA 0.080 4.430 4.350 0.000 0.000 0.307 49 T C 0.970 175.652 174.700 -0.031 0.000 1.059 49 T CA -0.521 61.544 62.100 -0.059 0.000 1.122 49 T CB 0.644 69.462 68.868 -0.083 0.000 0.972 49 T HN 0.564 nan 8.240 nan 0.000 0.545 50 S N 1.517 117.210 115.700 -0.012 0.000 2.625 50 S HA 0.215 4.685 4.470 0.000 0.000 0.262 50 S C 1.131 175.730 174.600 -0.002 0.000 1.223 50 S CA -0.804 57.396 58.200 -0.000 0.000 0.993 50 S CB 0.305 63.517 63.200 0.020 0.000 1.051 50 S HN 0.732 nan 8.310 nan 0.000 0.562 51 E N 0.738 120.938 120.200 0.001 0.000 2.268 51 E HA -0.064 4.286 4.350 0.000 0.000 0.195 51 E C 1.904 178.507 176.600 0.004 0.000 0.995 51 E CA 1.252 57.653 56.400 0.002 0.000 0.836 51 E CB -0.389 29.312 29.700 0.001 0.000 0.763 51 E HN 0.754 nan 8.360 nan 0.000 0.491 52 S N -1.036 114.668 115.700 0.008 0.000 2.605 52 S HA 0.244 4.714 4.470 0.000 0.000 0.217 52 S C 1.439 176.041 174.600 0.003 0.000 0.958 52 S CA 0.480 58.687 58.200 0.011 0.000 0.919 52 S CB 0.293 63.507 63.200 0.023 0.000 0.780 52 S HN 0.232 nan 8.310 nan 0.000 0.507 53 G N 0.452 109.245 108.800 -0.012 0.000 2.153 53 G HA2 -0.248 3.712 3.960 0.000 0.000 0.252 53 G HA3 -0.248 3.712 3.960 0.000 0.000 0.252 53 G C -0.275 174.595 174.900 -0.049 0.000 0.994 53 G CA 0.391 45.465 45.100 -0.043 0.000 0.698 53 G HN 0.632 nan 8.290 nan 0.000 0.521 54 E N -1.012 119.181 120.200 -0.012 0.000 2.235 54 E HA 0.782 5.132 4.350 0.000 0.000 0.265 54 E C -0.360 176.215 176.600 -0.040 0.000 0.940 54 E CA -0.890 55.488 56.400 -0.037 0.000 0.819 54 E CB 2.171 31.925 29.700 0.090 0.000 1.206 54 E HN 0.133 nan 8.360 nan 0.000 0.409 55 L N 2.501 123.618 121.223 -0.177 0.000 2.441 55 L HA 0.427 4.767 4.340 0.000 0.000 0.270 55 L C -1.345 175.368 176.870 -0.262 0.000 0.973 55 L CA -0.370 54.395 54.840 -0.124 0.000 0.842 55 L CB 0.874 42.856 42.059 -0.129 0.000 1.239 55 L HN 0.712 nan 8.230 nan 0.000 0.406 56 H N 1.662 120.692 119.070 -0.067 0.000 2.995 56 H HA 0.549 5.105 4.556 0.000 0.000 0.305 56 H C 0.847 176.131 175.328 -0.074 0.000 1.510 56 H CA 0.138 56.146 56.048 -0.065 0.000 1.376 56 H CB 1.295 31.026 29.762 -0.052 0.000 1.918 56 H HN 0.657 nan 8.280 nan 0.000 0.709 57 G N 0.104 108.953 108.800 0.083 0.000 2.269 57 G HA2 -0.311 3.649 3.960 0.000 0.000 0.277 57 G HA3 -0.311 3.649 3.960 0.000 0.000 0.277 57 G C 0.820 175.689 174.900 -0.052 0.000 1.008 57 G CA 0.969 46.070 45.100 0.002 0.000 0.774 57 G HN 0.440 nan 8.290 nan 0.000 0.511 58 L N -1.297 119.879 121.223 -0.078 0.000 2.056 58 L HA 0.147 4.487 4.340 0.000 0.000 0.207 58 L C 1.735 178.516 176.870 -0.148 0.000 1.078 58 L CA 1.896 56.665 54.840 -0.118 0.000 0.749 58 L CB -0.052 41.936 42.059 -0.118 0.000 0.901 58 L HN 0.467 nan 8.230 nan 0.000 0.433 59 T N -2.025 112.452 114.554 -0.128 0.000 2.816 59 T HA 0.688 5.038 4.350 0.000 0.000 0.299 59 T C -1.383 173.285 174.700 -0.053 0.000 1.230 59 T CA -0.248 61.787 62.100 -0.107 0.000 1.007 59 T CB 1.760 70.607 68.868 -0.034 0.000 1.289 59 T HN 0.090 nan 8.240 nan 0.000 0.508 60 A N 0.866 123.691 122.820 0.008 0.000 2.299 60 A HA 0.658 4.979 4.320 0.000 0.000 0.332 60 A C 0.951 178.605 177.584 0.118 0.000 1.131 60 A CA -0.361 51.702 52.037 0.042 0.000 0.844 60 A CB 1.047 20.067 19.000 0.034 0.000 1.251 60 A HN 1.036 nan 8.150 nan 0.000 0.486 61 E N -0.447 119.826 120.200 0.122 0.000 2.150 61 E HA -0.168 4.182 4.350 0.000 0.000 0.193 61 E C 1.215 177.923 176.600 0.180 0.000 0.985 61 E CA 1.114 57.621 56.400 0.178 0.000 0.814 61 E CB 0.101 29.883 29.700 0.137 0.000 0.752 61 E HN 0.655 nan 8.360 nan 0.000 0.466 62 E N 0.949 121.229 120.200 0.133 0.000 2.085 62 E HA -0.222 4.128 4.350 0.000 0.000 0.194 62 E C 1.680 178.374 176.600 0.157 0.000 0.994 62 E CA 1.700 58.172 56.400 0.119 0.000 0.801 62 E CB -0.011 29.739 29.700 0.084 0.000 0.743 62 E HN 0.592 nan 8.360 nan 0.000 0.453 63 E N -1.349 118.974 120.200 0.204 0.000 2.474 63 E HA -0.050 4.300 4.350 0.000 0.000 0.194 63 E C 0.357 177.231 176.600 0.456 0.000 1.041 63 E CA -0.208 56.362 56.400 0.283 0.000 0.874 63 E CB -0.220 29.631 29.700 0.252 0.000 0.914 63 E HN -0.032 nan 8.360 nan 0.000 0.498 64 F N 3.631 123.707 119.950 0.209 0.000 2.605 64 F HA 0.215 4.742 4.527 0.000 0.000 0.352 64 F C 0.057 175.930 175.800 0.121 0.000 1.236 64 F CA -1.923 56.170 58.000 0.154 0.000 1.267 64 F CB -0.145 38.897 39.000 0.069 0.000 1.632 64 F HN -0.067 nan 8.300 nan 0.000 0.639 65 V N 0.809 120.772 119.914 0.082 0.000 3.134 65 V HA 0.433 4.553 4.120 0.000 0.000 0.313 65 V C 0.367 176.393 176.094 -0.115 0.000 1.069 65 V CA -1.152 61.133 62.300 -0.025 0.000 1.048 65 V CB 0.776 32.622 31.823 0.038 0.000 1.119 65 V HN 0.439 nan 8.190 nan 0.000 0.461 66 E N 0.953 121.096 120.200 -0.095 0.000 2.442 66 E HA 0.468 4.818 4.350 0.000 0.000 0.262 66 E C 0.335 176.887 176.600 -0.080 0.000 1.004 66 E CA 0.939 57.288 56.400 -0.085 0.000 0.928 66 E CB 0.512 30.182 29.700 -0.050 0.000 0.937 66 E HN 1.209 nan 8.360 nan 0.000 0.446 67 G N 1.485 110.234 108.800 -0.085 0.000 2.315 67 G HA2 0.253 4.213 3.960 0.000 0.000 0.294 67 G HA3 0.253 4.213 3.960 0.000 0.000 0.294 67 G C -1.367 173.349 174.900 -0.308 0.000 1.300 67 G CA -1.064 43.883 45.100 -0.255 0.000 0.843 67 G HN 0.384 nan 8.290 nan 0.000 0.527 68 I N 0.737 121.052 120.570 -0.426 0.000 2.336 68 I HA 0.475 4.645 4.170 0.000 0.000 0.292 68 I C -0.836 175.012 176.117 -0.448 0.000 0.991 68 I CA -0.600 60.525 61.300 -0.291 0.000 1.227 68 I CB 1.246 39.165 38.000 -0.135 0.000 1.366 68 I HN 0.394 nan 8.210 nan 0.000 0.466 69 Y N 4.699 124.775 120.300 -0.372 0.000 2.524 69 Y HA 0.525 5.075 4.550 0.000 0.000 0.344 69 Y C -0.084 175.568 175.900 -0.414 0.000 1.012 69 Y CA -0.879 56.977 58.100 -0.406 0.000 1.068 69 Y CB 1.994 39.995 38.460 -0.764 0.000 1.249 69 Y HN 0.391 nan 8.280 nan 0.000 0.468 70 K N 1.550 121.863 120.400 -0.145 0.000 2.507 70 K HA 0.698 5.018 4.320 0.000 0.000 0.252 70 K C -2.214 174.388 176.600 0.004 0.000 0.943 70 K CA -0.573 55.544 56.287 -0.284 0.000 0.808 70 K CB 1.411 33.259 32.500 -1.087 0.000 1.142 70 K HN 0.515 nan 8.250 nan 0.000 0.426 71 V N 3.881 123.843 119.914 0.081 0.000 2.347 71 V HA 0.276 4.397 4.120 0.000 0.000 0.280 71 V C -0.442 175.680 176.094 0.047 0.000 1.021 71 V CA -0.665 61.695 62.300 0.100 0.000 0.847 71 V CB 1.138 33.048 31.823 0.146 0.000 0.990 71 V HN 0.824 nan 8.190 nan 0.000 0.444 72 E N 5.047 125.285 120.200 0.063 0.000 2.133 72 E HA 0.581 4.931 4.350 0.000 0.000 0.274 72 E C -1.152 175.463 176.600 0.026 0.000 0.930 72 E CA -0.569 55.837 56.400 0.011 0.000 0.770 72 E CB 1.236 30.944 29.700 0.014 0.000 1.104 72 E HN 0.662 nan 8.360 nan 0.000 0.403 73 I N 3.800 124.366 120.570 -0.006 0.000 2.362 73 I HA 0.136 4.306 4.170 0.000 0.000 0.289 73 I C -0.247 175.892 176.117 0.036 0.000 0.994 73 I CA -0.750 60.540 61.300 -0.016 0.000 1.158 73 I CB 1.454 39.399 38.000 -0.091 0.000 1.315 73 I HN 0.492 nan 8.210 nan 0.000 0.451 74 D N 4.940 125.377 120.400 0.062 0.000 2.545 74 D HA 0.012 4.652 4.640 0.000 0.000 0.227 74 D C 1.450 177.797 176.300 0.080 0.000 1.150 74 D CA 0.002 54.063 54.000 0.102 0.000 1.046 74 D CB 0.588 41.456 40.800 0.113 0.000 1.098 74 D HN 0.673 nan 8.370 nan 0.000 0.502 75 T N -0.290 114.321 114.554 0.095 0.000 2.985 75 T HA -0.094 4.256 4.350 0.000 0.000 0.266 75 T C 1.762 176.617 174.700 0.258 0.000 1.076 75 T CA 0.543 62.718 62.100 0.124 0.000 1.135 75 T CB 0.110 69.083 68.868 0.175 0.000 0.890 75 T HN 0.224 nan 8.240 nan 0.000 0.480 76 K N 1.108 121.648 120.400 0.234 0.000 2.057 76 K HA -0.056 4.264 4.320 0.000 0.000 0.206 76 K C 2.553 179.262 176.600 0.182 0.000 1.050 76 K CA 1.368 57.795 56.287 0.232 0.000 0.935 76 K CB -0.282 32.301 32.500 0.138 0.000 0.715 76 K HN 0.337 nan 8.250 nan 0.000 0.439 77 S N 0.196 115.973 115.700 0.128 0.000 2.370 77 S HA -0.190 4.280 4.470 0.000 0.000 0.226 77 S C 1.611 176.246 174.600 0.058 0.000 1.033 77 S CA 1.365 59.616 58.200 0.085 0.000 1.011 77 S CB -0.492 62.753 63.200 0.075 0.000 0.852 77 S HN 0.421 nan 8.310 nan 0.000 0.457 78 Y N 0.750 120.993 120.300 -0.096 0.000 2.128 78 Y HA -0.207 4.343 4.550 0.000 0.000 0.284 78 Y C 1.876 177.609 175.900 -0.278 0.000 1.154 78 Y CA 1.462 59.410 58.100 -0.252 0.000 1.149 78 Y CB -0.490 37.714 38.460 -0.426 0.000 0.976 78 Y HN 0.283 nan 8.280 nan 0.000 0.505 79 W N 0.526 121.871 121.300 0.075 0.000 2.436 79 W HA -0.060 4.600 4.660 0.000 0.000 0.284 79 W C 2.369 178.859 176.519 -0.049 0.000 1.225 79 W CA 1.005 58.348 57.345 -0.003 0.000 1.271 79 W CB -0.103 29.415 29.460 0.097 0.000 1.114 79 W HN -0.099 nan 8.180 nan 0.000 0.559 80 K N 0.166 120.660 120.400 0.157 0.000 2.097 80 K HA -0.075 4.245 4.320 0.000 0.000 0.205 80 K C 2.164 178.772 176.600 0.013 0.000 1.050 80 K CA 1.246 57.585 56.287 0.087 0.000 0.938 80 K CB -0.418 32.124 32.500 0.070 0.000 0.718 80 K HN 0.060 nan 8.250 nan 0.000 0.442 81 A N 0.309 123.093 122.820 -0.061 0.000 2.172 81 A HA -0.075 4.245 4.320 0.000 0.000 0.216 81 A C 1.370 178.876 177.584 -0.130 0.000 1.154 81 A CA 1.144 53.115 52.037 -0.111 0.000 0.701 81 A CB -0.026 18.871 19.000 -0.170 0.000 0.789 81 A HN 0.112 nan 8.150 nan 0.000 0.465 82 L N -1.847 119.310 121.223 -0.109 0.000 2.808 82 L HA 0.354 4.694 4.340 0.000 0.000 0.246 82 L C 1.464 178.355 176.870 0.034 0.000 1.153 82 L CA 0.782 55.586 54.840 -0.061 0.000 0.956 82 L CB -0.021 41.988 42.059 -0.082 0.000 1.270 82 L HN 0.512 nan 8.230 nan 0.000 0.528 83 G N 0.478 109.305 108.800 0.044 0.000 2.147 83 G HA2 -0.282 3.678 3.960 0.000 0.000 0.244 83 G HA3 -0.282 3.678 3.960 0.000 0.000 0.244 83 G C 0.171 175.124 174.900 0.088 0.000 1.005 83 G CA 0.320 45.454 45.100 0.057 0.000 0.713 83 G HN 0.272 nan 8.290 nan 0.000 0.515 84 I N 0.704 121.359 120.570 0.141 0.000 2.433 84 I HA 0.501 4.671 4.170 0.000 0.000 0.292 84 I C 0.515 176.712 176.117 0.133 0.000 1.001 84 I CA -0.679 60.709 61.300 0.146 0.000 1.119 84 I CB 2.161 40.284 38.000 0.206 0.000 1.289 84 I HN 0.038 nan 8.210 nan 0.000 0.438 85 S N 7.179 122.924 115.700 0.075 0.000 2.448 85 S HA 0.423 4.893 4.470 0.000 0.000 0.279 85 S C -2.154 172.414 174.600 -0.053 0.000 1.195 85 S CA -1.082 57.142 58.200 0.040 0.000 1.051 85 S CB 0.387 63.614 63.200 0.045 0.000 0.948 85 S HN 0.372 nan 8.310 nan 0.000 0.493 86 P HA 0.312 nan 4.420 nan 0.000 0.283 86 P C 0.179 177.261 177.300 -0.364 0.000 1.278 86 P CA -0.654 62.295 63.100 -0.251 0.000 0.834 86 P CB 0.839 32.559 31.700 0.034 0.000 1.150 87 F N 0.154 119.669 119.950 -0.726 0.000 2.383 87 F HA 0.158 4.685 4.527 0.000 0.000 0.287 87 F C 0.859 176.360 175.800 -0.499 0.000 1.069 87 F CA 0.543 58.087 58.000 -0.760 0.000 1.402 87 F CB -0.394 37.981 39.000 -1.041 0.000 1.116 87 F HN 0.274 nan 8.300 nan 0.000 0.549 88 H N 0.715 119.766 119.070 -0.031 0.000 2.562 88 H HA 0.159 4.715 4.556 0.000 0.000 0.352 88 H C 1.135 176.378 175.328 -0.141 0.000 1.125 88 H CA -0.102 55.901 56.048 -0.074 0.000 1.379 88 H CB 0.759 30.607 29.762 0.142 0.000 1.464 88 H HN 0.054 nan 8.280 nan 0.000 0.563 89 E N 1.611 121.721 120.200 -0.151 0.000 2.107 89 E HA -0.062 4.289 4.350 0.000 0.000 0.191 89 E C 0.403 176.950 176.600 -0.088 0.000 0.982 89 E CA 1.114 57.409 56.400 -0.174 0.000 0.809 89 E CB 0.189 29.712 29.700 -0.295 0.000 0.756 89 E HN 0.779 nan 8.360 nan 0.000 0.459 90 H N -3.253 115.863 119.070 0.076 0.000 2.876 90 H HA 0.630 5.186 4.556 0.000 0.000 0.284 90 H C -1.433 173.841 175.328 -0.090 0.000 1.445 90 H CA -0.824 55.231 56.048 0.011 0.000 1.141 90 H CB 0.840 30.599 29.762 -0.004 0.000 1.816 90 H HN -0.060 nan 8.280 nan 0.000 0.511 91 A N 1.218 124.025 122.820 -0.022 0.000 2.330 91 A HA 0.564 4.884 4.320 0.000 0.000 0.313 91 A C -1.002 176.531 177.584 -0.085 0.000 1.124 91 A CA -0.685 51.120 52.037 -0.388 0.000 0.774 91 A CB 1.309 19.692 19.000 -1.028 0.000 1.198 91 A HN 0.589 nan 8.150 nan 0.000 0.465 92 E N 0.612 120.838 120.200 0.043 0.000 2.207 92 E HA 0.626 4.976 4.350 0.000 0.000 0.270 92 E C -1.093 175.559 176.600 0.086 0.000 0.927 92 E CA -0.794 55.637 56.400 0.051 0.000 0.799 92 E CB 2.388 32.115 29.700 0.045 0.000 1.172 92 E HN 0.265 nan 8.360 nan 0.000 0.404 93 V N 2.293 122.261 119.914 0.090 0.000 2.409 93 V HA 0.356 4.476 4.120 0.000 0.000 0.290 93 V C -0.903 175.331 176.094 0.233 0.000 1.017 93 V CA -0.860 61.544 62.300 0.173 0.000 0.841 93 V CB 1.540 33.466 31.823 0.172 0.000 1.003 93 V HN 0.481 nan 8.190 nan 0.000 0.426 94 V N 6.615 126.664 119.914 0.224 0.000 2.417 94 V HA 0.729 4.849 4.120 0.000 0.000 0.291 94 V C -0.445 175.849 176.094 0.332 0.000 1.024 94 V CA -0.479 61.933 62.300 0.187 0.000 0.861 94 V CB 1.147 33.040 31.823 0.116 0.000 0.985 94 V HN 0.812 nan 8.190 nan 0.000 0.436 95 F N 1.202 121.232 119.950 0.135 0.000 2.685 95 F HA 0.821 5.348 4.527 0.000 0.000 0.315 95 F C -0.404 175.483 175.800 0.145 0.000 1.126 95 F CA -0.951 57.126 58.000 0.129 0.000 0.950 95 F CB 1.461 40.529 39.000 0.112 0.000 1.360 95 F HN 0.229 nan 8.300 nan 0.000 0.469 96 T N 1.583 116.280 114.554 0.239 0.000 2.829 96 T HA 0.733 5.084 4.350 0.000 0.000 0.282 96 T C -0.466 174.372 174.700 0.231 0.000 0.990 96 T CA -0.291 61.883 62.100 0.122 0.000 1.028 96 T CB 1.321 70.251 68.868 0.103 0.000 0.951 96 T HN 0.910 nan 8.240 nan 0.000 0.460 97 A N 3.840 126.722 122.820 0.103 0.000 2.271 97 A HA 0.678 4.998 4.320 0.000 0.000 0.317 97 A C -0.203 177.403 177.584 0.037 0.000 1.245 97 A CA -0.782 51.270 52.037 0.025 0.000 0.857 97 A CB 0.237 18.989 19.000 -0.413 0.000 1.175 97 A HN 0.911 nan 8.150 nan 0.000 0.512 98 N N 1.370 120.155 118.700 0.142 0.000 2.272 98 N HA 0.288 5.028 4.740 0.000 0.000 0.305 98 N C -0.273 175.289 175.510 0.087 0.000 1.103 98 N CA -0.844 52.255 53.050 0.083 0.000 0.791 98 N CB 1.950 40.489 38.487 0.087 0.000 1.356 98 N HN 0.600 nan 8.380 nan 0.000 0.486 99 D N 0.079 120.505 120.400 0.043 0.000 2.149 99 D HA -0.136 4.504 4.640 0.000 0.000 0.201 99 D C 1.818 178.143 176.300 0.042 0.000 0.972 99 D CA 1.289 55.315 54.000 0.042 0.000 0.835 99 D CB -0.079 40.736 40.800 0.025 0.000 0.966 99 D HN 0.565 nan 8.370 nan 0.000 0.476 100 S N 0.764 116.485 115.700 0.035 0.000 2.383 100 S HA -0.076 4.394 4.470 0.000 0.000 0.229 100 S C 1.509 176.122 174.600 0.022 0.000 1.030 100 S CA 0.927 59.143 58.200 0.026 0.000 1.002 100 S CB -0.917 62.298 63.200 0.024 0.000 0.829 100 S HN 0.193 nan 8.310 nan 0.000 0.467 101 G N 2.595 111.415 108.800 0.033 0.000 2.636 101 G HA2 0.460 4.420 3.960 0.000 0.000 0.246 101 G HA3 0.460 4.420 3.960 0.000 0.000 0.246 101 G C -2.704 172.177 174.900 -0.031 0.000 1.216 101 G CA -1.347 43.758 45.100 0.008 0.000 0.854 101 G HN 0.250 nan 8.290 nan 0.000 0.572 102 P HA 0.056 nan 4.420 nan 0.000 0.267 102 P C 0.527 177.735 177.300 -0.153 0.000 1.195 102 P CA -0.106 62.923 63.100 -0.119 0.000 0.773 102 P CB 0.594 32.200 31.700 -0.157 0.000 0.837 103 R N 0.787 121.246 120.500 -0.068 0.000 2.075 103 R HA 0.010 4.350 4.340 0.000 0.000 0.232 103 R C 1.161 177.491 176.300 0.051 0.000 1.126 103 R CA 1.293 57.408 56.100 0.025 0.000 0.963 103 R CB -0.392 29.940 30.300 0.053 0.000 0.858 103 R HN 0.345 nan 8.270 nan 0.000 0.435 104 R N 0.516 120.980 120.500 -0.060 0.000 2.404 104 R HA 0.204 4.544 4.340 0.000 0.000 0.291 104 R C -1.145 175.049 176.300 -0.176 0.000 1.025 104 R CA -0.368 55.721 56.100 -0.018 0.000 0.991 104 R CB 0.667 30.956 30.300 -0.019 0.000 1.053 104 R HN 0.059 nan 8.270 nan 0.000 0.479 105 Y N 0.620 120.923 120.300 0.004 0.000 2.338 105 Y HA 0.279 4.829 4.550 0.000 0.000 0.333 105 Y C -0.052 175.782 175.900 -0.110 0.000 0.968 105 Y CA -0.460 57.606 58.100 -0.056 0.000 1.123 105 Y CB 2.482 40.918 38.460 -0.040 0.000 1.165 105 Y HN 0.376 nan 8.280 nan 0.000 0.452 106 T N 5.345 119.900 114.554 0.002 0.000 2.815 106 T HA 0.488 4.838 4.350 0.000 0.000 0.289 106 T C -0.547 174.111 174.700 -0.070 0.000 1.000 106 T CA -0.533 61.537 62.100 -0.050 0.000 0.958 106 T CB 0.468 69.303 68.868 -0.055 0.000 0.944 106 T HN 0.256 nan 8.240 nan 0.000 0.442 107 I N 3.340 123.856 120.570 -0.090 0.000 2.312 107 I HA 0.590 4.760 4.170 0.000 0.000 0.290 107 I C 0.427 176.503 176.117 -0.069 0.000 1.008 107 I CA -0.889 60.355 61.300 -0.093 0.000 1.226 107 I CB 0.607 38.548 38.000 -0.099 0.000 1.371 107 I HN 0.659 nan 8.210 nan 0.000 0.468 108 A N 5.627 128.419 122.820 -0.046 0.000 2.337 108 A HA 0.927 5.247 4.320 0.000 0.000 0.329 108 A C -0.438 177.141 177.584 -0.009 0.000 1.146 108 A CA -0.526 51.490 52.037 -0.034 0.000 0.800 108 A CB 1.513 20.498 19.000 -0.025 0.000 1.220 108 A HN 0.808 nan 8.150 nan 0.000 0.472 109 A N 1.459 124.271 122.820 -0.013 0.000 2.374 109 A HA 0.663 4.983 4.320 0.000 0.000 0.305 109 A C -1.375 176.224 177.584 0.025 0.000 1.053 109 A CA -0.407 51.641 52.037 0.018 0.000 0.726 109 A CB 1.155 20.138 19.000 -0.028 0.000 1.229 109 A HN 1.520 nan 8.150 nan 0.000 0.431 110 L N 3.352 124.624 121.223 0.082 0.000 2.305 110 L HA 0.709 5.049 4.340 0.000 0.000 0.284 110 L C -1.184 175.787 176.870 0.168 0.000 1.013 110 L CA -0.284 54.613 54.840 0.094 0.000 0.819 110 L CB 0.925 43.036 42.059 0.086 0.000 1.227 110 L HN 0.621 nan 8.230 nan 0.000 0.417 111 L N 4.148 125.489 121.223 0.196 0.000 2.334 111 L HA 0.741 5.081 4.340 0.000 0.000 0.276 111 L C -0.006 177.188 176.870 0.540 0.000 1.014 111 L CA -0.417 54.646 54.840 0.371 0.000 0.815 111 L CB 1.811 44.084 42.059 0.356 0.000 1.268 111 L HN 0.610 nan 8.230 nan 0.000 0.428 112 S N 1.207 117.179 115.700 0.453 0.000 2.627 112 S HA 0.442 4.912 4.470 0.000 0.000 0.283 112 S C -2.126 172.313 174.600 -0.268 0.000 1.127 112 S CA -0.890 57.393 58.200 0.138 0.000 0.863 112 S CB 2.435 65.688 63.200 0.088 0.000 1.121 112 S HN 0.345 nan 8.310 nan 0.000 0.479 113 P HA -0.052 nan 4.420 nan 0.000 0.215 113 P C 0.021 177.157 177.300 -0.274 0.000 1.153 113 P CA 1.427 64.021 63.100 -0.843 0.000 0.853 113 P CB 0.065 31.436 31.700 -0.548 0.000 0.788 114 Y N -2.012 118.201 120.300 -0.145 0.000 2.636 114 Y HA 0.483 5.033 4.550 0.000 0.000 0.260 114 Y C 0.578 176.518 175.900 0.067 0.000 1.177 114 Y CA -0.124 57.932 58.100 -0.073 0.000 1.209 114 Y CB 0.509 38.847 38.460 -0.202 0.000 1.166 114 Y HN -0.183 nan 8.280 nan 0.000 0.531 115 S N 0.232 116.116 115.700 0.308 0.000 2.543 115 S HA 0.622 5.092 4.470 0.000 0.000 0.274 115 S C -1.900 172.857 174.600 0.262 0.000 1.149 115 S CA -0.547 57.796 58.200 0.238 0.000 0.866 115 S CB 0.733 63.992 63.200 0.100 0.000 1.111 115 S HN 0.203 nan 8.310 nan 0.000 0.457 116 Y N 0.465 120.795 120.300 0.050 0.000 2.544 116 Y HA 0.824 5.374 4.550 0.000 0.000 0.342 116 Y C -0.792 175.112 175.900 0.007 0.000 1.062 116 Y CA -0.823 57.293 58.100 0.026 0.000 1.023 116 Y CB 1.142 39.591 38.460 -0.019 0.000 1.308 116 Y HN 0.643 nan 8.280 nan 0.000 0.457 117 S N 1.389 117.199 115.700 0.183 0.000 2.542 117 S HA 0.810 5.281 4.470 0.000 0.000 0.293 117 S C -0.977 173.726 174.600 0.171 0.000 1.089 117 S CA -0.611 57.639 58.200 0.084 0.000 0.961 117 S CB 1.977 65.204 63.200 0.044 0.000 1.062 117 S HN 1.065 nan 8.310 nan 0.000 0.483 118 T N 1.249 115.883 114.554 0.133 0.000 2.900 118 T HA 0.770 5.120 4.350 0.000 0.000 0.295 118 T C -1.161 173.573 174.700 0.056 0.000 1.044 118 T CA -0.223 61.946 62.100 0.114 0.000 0.995 118 T CB 1.656 70.620 68.868 0.161 0.000 1.072 118 T HN 0.833 nan 8.240 nan 0.000 0.473 119 T N 2.309 116.879 114.554 0.027 0.000 2.903 119 T HA 0.803 5.153 4.350 0.000 0.000 0.299 119 T C -1.047 173.640 174.700 -0.022 0.000 1.093 119 T CA -0.750 61.353 62.100 0.005 0.000 1.002 119 T CB 1.671 70.540 68.868 0.001 0.000 1.127 119 T HN 0.890 nan 8.240 nan 0.000 0.488 120 A N 1.417 124.218 122.820 -0.032 0.000 2.342 120 A HA 0.796 5.117 4.320 0.000 0.000 0.323 120 A C -0.905 176.648 177.584 -0.052 0.000 1.125 120 A CA -0.679 51.322 52.037 -0.059 0.000 0.785 120 A CB 1.051 20.005 19.000 -0.076 0.000 1.221 120 A HN 0.670 nan 8.150 nan 0.000 0.463 121 V N 3.165 123.041 119.914 -0.063 0.000 2.376 121 V HA 0.388 4.508 4.120 0.000 0.000 0.287 121 V C -0.484 175.541 176.094 -0.114 0.000 1.015 121 V CA -0.518 61.741 62.300 -0.069 0.000 0.834 121 V CB 1.328 33.119 31.823 -0.053 0.000 1.001 121 V HN 0.633 nan 8.190 nan 0.000 0.428 122 V N 4.924 124.748 119.914 -0.150 0.000 2.347 122 V HA 0.747 4.867 4.120 0.000 0.000 0.280 122 V C 0.439 176.420 176.094 -0.189 0.000 1.021 122 V CA -0.092 62.046 62.300 -0.271 0.000 0.847 122 V CB 1.390 33.013 31.823 -0.333 0.000 0.990 122 V HN 1.044 nan 8.190 nan 0.000 0.444 123 T N 0.831 115.277 114.554 -0.180 0.000 2.716 123 T HA 0.488 4.838 4.350 0.000 0.000 0.286 123 T C 0.250 174.896 174.700 -0.090 0.000 1.052 123 T CA -0.656 61.379 62.100 -0.108 0.000 1.024 123 T CB 2.145 70.971 68.868 -0.069 0.000 1.349 123 T HN 0.272 nan 8.240 nan 0.000 0.525 124 N N 0.587 119.256 118.700 -0.053 0.000 2.545 124 N HA 0.312 5.052 4.740 0.000 0.000 0.190 124 N C -1.583 173.917 175.510 -0.017 0.000 1.043 124 N CA 0.111 53.142 53.050 -0.031 0.000 0.879 124 N CB -0.719 37.755 38.487 -0.023 0.000 1.210 124 N HN 0.617 nan 8.380 nan 0.000 0.437 125 P HA 0.126 nan 4.420 nan 0.000 0.302 125 P C 0.479 177.776 177.300 -0.004 0.000 1.301 125 P CA -0.050 63.045 63.100 -0.008 0.000 0.745 125 P CB 1.229 32.923 31.700 -0.010 0.000 1.331 126 K N -0.242 120.158 120.400 0.001 0.000 1.984 126 K HA -0.055 4.265 4.320 0.000 0.000 0.219 126 K C 1.106 177.713 176.600 0.011 0.000 1.033 126 K CA 1.524 57.817 56.287 0.009 0.000 0.983 126 K CB -0.139 32.367 32.500 0.009 0.000 0.762 126 K HN 0.781 nan 8.250 nan 0.000 0.445 127 E N 0.000 120.206 120.200 0.010 0.000 2.725 127 E HA 0.000 4.350 4.350 0.000 0.000 0.291 127 E CA 0.000 56.407 56.400 0.011 0.000 0.976 127 E CB 0.000 29.721 29.700 0.035 0.000 0.812 127 E HN 0.000 nan 8.360 nan 0.000 0.440