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 2trh_1_A DATA FIRST_RESID 1 DATA SEQUENCE GPTGTGESKR 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 3.961 3.960 0.001 0.000 0.244 1 G C 0.000 174.913 174.900 0.021 0.000 0.946 1 G CA 0.000 45.113 45.100 0.022 0.000 0.502 2 P HA 0.198 nan 4.420 nan 0.000 0.253 2 P C 0.369 177.681 177.300 0.021 0.000 1.170 2 P CA 0.611 63.721 63.100 0.017 0.000 0.806 2 P CB 0.267 31.977 31.700 0.016 0.000 0.775 3 T N 0.982 115.545 114.554 0.015 0.000 2.810 3 T HA 0.488 4.838 4.350 0.001 0.000 0.277 3 T C 1.434 176.139 174.700 0.008 0.000 0.973 3 T CA 0.167 62.278 62.100 0.017 0.000 0.949 3 T CB 1.056 69.932 68.868 0.014 0.000 1.075 3 T HN 0.595 nan 8.240 nan 0.000 0.537 4 G N 0.286 109.091 108.800 0.009 0.000 5.059 4 G HA2 -0.281 3.680 3.960 0.001 0.000 0.336 4 G HA3 -0.281 3.680 3.960 0.001 0.000 0.336 4 G C 0.423 175.314 174.900 -0.015 0.000 1.364 4 G CA 1.186 46.284 45.100 -0.003 0.000 1.020 4 G HN 1.215 nan 8.290 nan 0.000 0.807 5 T N -2.107 112.431 114.554 -0.027 0.000 2.693 5 T HA 0.718 5.068 4.350 0.001 0.000 0.304 5 T C 0.391 175.064 174.700 -0.044 0.000 1.471 5 T CA 1.429 63.497 62.100 -0.053 0.000 0.993 5 T CB 0.911 69.720 68.868 -0.098 0.000 1.554 5 T HN 2.563 nan 8.240 nan 0.000 0.496 6 G N 1.143 109.907 108.800 -0.059 0.000 2.061 6 G HA2 0.234 4.195 3.960 0.001 0.000 0.059 6 G HA3 0.234 4.195 3.960 0.001 0.000 0.059 6 G C -1.119 173.761 174.900 -0.034 0.000 1.013 6 G CA 0.665 45.739 45.100 -0.043 0.000 1.185 6 G HN 1.284 nan 8.290 nan 0.000 0.410 7 E N 0.256 120.450 120.200 -0.010 0.000 3.640 7 E HA 0.371 4.721 4.350 0.001 0.000 0.157 7 E C 0.932 177.548 176.600 0.025 0.000 0.974 7 E CA 0.761 57.166 56.400 0.007 0.000 1.465 7 E CB 0.008 29.717 29.700 0.014 0.000 1.098 7 E HN 0.365 nan 8.360 nan 0.000 0.414 8 S N 2.534 118.253 115.700 0.032 0.000 2.265 8 S HA -0.283 4.188 4.470 0.001 0.000 0.368 8 S C 1.377 176.003 174.600 0.044 0.000 1.046 8 S CA 2.804 61.029 58.200 0.042 0.000 2.010 8 S CB -0.298 62.938 63.200 0.062 0.000 1.582 8 S HN 0.659 nan 8.310 nan 0.000 0.486 9 K N 0.589 121.025 120.400 0.061 0.000 2.514 9 K HA 0.322 4.643 4.320 0.001 0.000 0.207 9 K C -0.550 176.089 176.600 0.065 0.000 1.035 9 K CA -0.305 56.016 56.287 0.057 0.000 1.113 9 K CB 0.316 32.852 32.500 0.059 0.000 0.846 9 K HN 0.193 nan 8.250 nan 0.000 0.491 10 R N 0.471 121.010 120.500 0.065 0.000 3.209 10 R HA -0.079 4.261 4.340 0.001 0.000 0.252 10 R C -1.881 174.464 176.300 0.074 0.000 0.958 10 R CA 0.624 56.763 56.100 0.066 0.000 0.651 10 R CB -1.536 28.814 30.300 0.084 0.000 1.142 10 R HN 0.429 nan 8.270 nan 0.000 0.441 11 P HA -0.079 nan 4.420 nan 0.000 0.230 11 P C 0.400 177.810 177.300 0.184 0.000 1.158 11 P CA 0.739 63.970 63.100 0.217 0.000 0.769 11 P CB 0.306 32.253 31.700 0.411 0.000 0.807 12 L N -0.152 121.054 121.223 -0.027 0.000 2.504 12 L HA 0.534 4.875 4.340 0.001 0.000 0.265 12 L C -1.032 175.780 176.870 -0.096 0.000 0.975 12 L CA -0.860 53.924 54.840 -0.093 0.000 0.864 12 L CB 1.659 43.473 42.059 -0.408 0.000 1.212 12 L HN -0.219 nan 8.230 nan 0.000 0.416 13 M N 4.973 124.520 119.600 -0.088 0.000 2.464 13 M HA 0.766 5.246 4.480 0.001 0.000 0.308 13 M C -1.719 174.489 176.300 -0.153 0.000 1.127 13 M CA -0.661 54.528 55.300 -0.186 0.000 0.913 13 M CB 2.067 34.467 32.600 -0.334 0.000 1.689 13 M HN 0.353 nan 8.290 nan 0.000 0.445 14 V N 3.819 123.633 119.914 -0.167 0.000 2.628 14 V HA 0.598 4.719 4.120 0.001 0.000 0.306 14 V C -0.815 175.195 176.094 -0.141 0.000 1.045 14 V CA -0.754 61.471 62.300 -0.125 0.000 0.905 14 V CB 1.981 33.743 31.823 -0.101 0.000 0.997 14 V HN 0.829 nan 8.190 nan 0.000 0.436 15 K N 3.125 123.457 120.400 -0.114 0.000 2.507 15 K HA 0.754 5.074 4.320 0.001 0.000 0.251 15 K C -1.983 174.560 176.600 -0.094 0.000 0.943 15 K CA -0.434 55.791 56.287 -0.103 0.000 0.794 15 K CB 2.178 34.625 32.500 -0.089 0.000 1.188 15 K HN 0.490 nan 8.250 nan 0.000 0.428 16 V N 5.477 125.324 119.914 -0.113 0.000 2.540 16 V HA 0.497 4.618 4.120 0.001 0.000 0.302 16 V C -0.406 175.610 176.094 -0.129 0.000 1.035 16 V CA -0.907 61.309 62.300 -0.140 0.000 0.873 16 V CB 1.553 33.238 31.823 -0.230 0.000 0.992 16 V HN 0.698 nan 8.190 nan 0.000 0.428 17 L N 2.973 124.142 121.223 -0.090 0.000 2.342 17 L HA 0.629 4.970 4.340 0.001 0.000 0.271 17 L C -0.709 176.145 176.870 -0.028 0.000 1.008 17 L CA -0.588 54.224 54.840 -0.047 0.000 0.818 17 L CB 2.201 44.259 42.059 -0.001 0.000 1.296 17 L HN 0.595 nan 8.230 nan 0.000 0.427 18 D N 1.181 121.591 120.400 0.018 0.000 2.329 18 D HA 0.351 4.992 4.640 0.001 0.000 0.232 18 D C 0.420 176.837 176.300 0.195 0.000 1.088 18 D CA -0.318 53.755 54.000 0.122 0.000 0.835 18 D CB 2.238 43.120 40.800 0.137 0.000 1.078 18 D HN 0.598 nan 8.370 nan 0.000 0.495 19 A N 3.399 126.381 122.820 0.270 0.000 2.067 19 A HA -0.001 4.320 4.320 0.001 0.000 0.217 19 A C 2.027 179.734 177.584 0.205 0.000 1.156 19 A CA 0.572 52.731 52.037 0.204 0.000 0.683 19 A CB -0.017 19.095 19.000 0.186 0.000 0.808 19 A HN 0.496 nan 8.150 nan 0.000 0.455 20 V N 0.040 120.136 119.914 0.303 0.000 2.453 20 V HA -0.149 3.971 4.120 0.001 0.000 0.247 20 V C 2.320 178.525 176.094 0.186 0.000 1.048 20 V CA 1.942 64.389 62.300 0.245 0.000 1.049 20 V CB -0.624 31.401 31.823 0.338 0.000 0.672 20 V HN 0.567 nan 8.190 nan 0.000 0.457 21 R N -0.211 120.403 120.500 0.191 0.000 2.365 21 R HA 0.319 4.660 4.340 0.001 0.000 0.223 21 R C 1.441 177.799 176.300 0.096 0.000 0.899 21 R CA 0.642 56.819 56.100 0.129 0.000 1.059 21 R CB 0.481 30.856 30.300 0.124 0.000 1.086 21 R HN 0.484 nan 8.270 nan 0.000 0.522 22 G N 2.405 111.265 108.800 0.100 0.000 2.272 22 G HA2 -0.296 3.664 3.960 0.001 0.000 0.280 22 G HA3 -0.296 3.664 3.960 0.001 0.000 0.280 22 G C -0.042 174.892 174.900 0.057 0.000 1.067 22 G CA 0.622 45.766 45.100 0.072 0.000 0.902 22 G HN 0.475 nan 8.290 nan 0.000 0.500 23 S N -1.821 113.915 115.700 0.061 0.000 2.697 23 S HA 0.887 5.358 4.470 0.001 0.000 0.289 23 S C -3.245 171.372 174.600 0.029 0.000 1.149 23 S CA -1.783 56.443 58.200 0.043 0.000 0.850 23 S CB 2.864 66.092 63.200 0.048 0.000 1.151 23 S HN 0.057 nan 8.310 nan 0.000 0.491 24 P HA 0.434 nan 4.420 nan 0.000 0.275 24 P C -1.120 176.161 177.300 -0.032 0.000 1.227 24 P CA -0.184 62.905 63.100 -0.018 0.000 0.781 24 P CB 0.482 32.175 31.700 -0.012 0.000 0.906 25 A N 4.431 127.177 122.820 -0.124 0.000 2.354 25 A HA 0.431 4.751 4.320 0.001 0.000 0.281 25 A C 0.072 177.571 177.584 -0.142 0.000 1.174 25 A CA -0.330 51.561 52.037 -0.244 0.000 0.828 25 A CB -0.589 17.966 19.000 -0.741 0.000 1.099 25 A HN 0.458 nan 8.150 nan 0.000 0.516 26 I N 1.898 122.493 120.570 0.041 0.000 2.525 26 I HA 0.290 4.460 4.170 0.001 0.000 0.301 26 I C 1.054 177.212 176.117 0.069 0.000 0.992 26 I CA -0.602 60.718 61.300 0.032 0.000 1.162 26 I CB 1.380 39.403 38.000 0.037 0.000 1.332 26 I HN 0.956 nan 8.210 nan 0.000 0.458 27 N N 2.131 120.839 118.700 0.013 0.000 2.776 27 N HA -0.145 4.595 4.740 0.001 0.000 0.250 27 N C -0.721 174.799 175.510 0.017 0.000 1.112 27 N CA -0.113 52.945 53.050 0.014 0.000 0.733 27 N CB -0.186 38.318 38.487 0.027 0.000 1.097 27 N HN 0.306 nan 8.380 nan 0.000 0.558 28 V N 1.570 121.462 119.914 -0.037 0.000 2.455 28 V HA 0.442 4.563 4.120 0.001 0.000 0.273 28 V C 1.008 177.052 176.094 -0.083 0.000 1.045 28 V CA 0.125 62.379 62.300 -0.077 0.000 0.976 28 V CB 1.071 32.755 31.823 -0.232 0.000 0.993 28 V HN 0.330 nan 8.190 nan 0.000 0.475 29 A N 5.590 128.378 122.820 -0.054 0.000 2.440 29 A HA 0.594 4.915 4.320 0.001 0.000 0.251 29 A C -0.333 177.165 177.584 -0.143 0.000 1.089 29 A CA -0.140 51.835 52.037 -0.103 0.000 0.779 29 A CB 0.556 19.544 19.000 -0.020 0.000 1.022 29 A HN 0.685 nan 8.150 nan 0.000 0.492 30 V N 4.606 124.352 119.914 -0.279 0.000 2.577 30 V HA 0.372 4.493 4.120 0.001 0.000 0.303 30 V C -0.799 175.031 176.094 -0.440 0.000 1.042 30 V CA -0.592 61.569 62.300 -0.232 0.000 0.872 30 V CB 1.755 33.484 31.823 -0.158 0.000 0.998 30 V HN 0.982 nan 8.190 nan 0.000 0.423 31 H N 3.366 122.374 119.070 -0.103 0.000 2.489 31 H HA 0.666 5.223 4.556 0.001 0.000 0.343 31 H C -1.070 174.103 175.328 -0.258 0.000 1.086 31 H CA -0.465 55.445 56.048 -0.230 0.000 1.198 31 H CB 2.438 32.079 29.762 -0.201 0.000 1.490 31 H HN 0.382 nan 8.280 nan 0.000 0.504 32 V N 4.676 124.418 119.914 -0.286 0.000 2.540 32 V HA 0.361 4.482 4.120 0.001 0.000 0.302 32 V C -0.696 175.279 176.094 -0.198 0.000 1.035 32 V CA -0.680 61.581 62.300 -0.065 0.000 0.873 32 V CB 1.145 33.062 31.823 0.158 0.000 0.992 32 V HN 0.463 nan 8.190 nan 0.000 0.428 33 F N 2.432 122.493 119.950 0.185 0.000 2.593 33 F HA 0.742 5.269 4.527 0.001 0.000 0.320 33 F C 0.115 176.048 175.800 0.223 0.000 1.060 33 F CA -0.921 57.224 58.000 0.241 0.000 0.940 33 F CB 1.878 40.976 39.000 0.164 0.000 1.268 33 F HN 0.323 nan 8.300 nan 0.000 0.475 34 R N 1.320 122.041 120.500 0.367 0.000 2.637 34 R HA 0.473 4.814 4.340 0.001 0.000 0.291 34 R C -0.961 175.365 176.300 0.043 0.000 0.963 34 R CA -1.102 54.923 56.100 -0.125 0.000 0.901 34 R CB 1.478 31.535 30.300 -0.405 0.000 1.160 34 R HN 0.501 nan 8.270 nan 0.000 0.457 35 K N 3.174 123.437 120.400 -0.228 0.000 2.363 35 K HA 0.197 4.518 4.320 0.001 0.000 0.289 35 K C -0.825 175.552 176.600 -0.372 0.000 1.063 35 K CA 0.109 56.043 56.287 -0.587 0.000 0.967 35 K CB 0.616 32.667 32.500 -0.747 0.000 0.987 35 K HN 0.622 nan 8.250 nan 0.000 0.473 36 A N 3.992 126.632 122.820 -0.300 0.000 2.406 36 A HA 0.431 4.752 4.320 0.001 0.000 0.243 36 A C 1.201 178.666 177.584 -0.198 0.000 1.082 36 A CA 0.334 52.261 52.037 -0.183 0.000 0.786 36 A CB 0.096 19.027 19.000 -0.116 0.000 1.029 36 A HN 0.941 nan 8.150 nan 0.000 0.495 37 A N 0.475 123.215 122.820 -0.134 0.000 2.178 37 A HA -0.051 4.270 4.320 0.001 0.000 0.218 37 A C 0.827 178.341 177.584 -0.117 0.000 1.157 37 A CA 1.569 53.535 52.037 -0.118 0.000 0.689 37 A CB -0.436 18.516 19.000 -0.080 0.000 0.787 37 A HN 0.777 nan 8.150 nan 0.000 0.465 38 D N -1.758 118.567 120.400 -0.124 0.000 2.525 38 D HA 0.115 4.756 4.640 0.001 0.000 0.229 38 D C -0.129 176.080 176.300 -0.152 0.000 1.202 38 D CA 0.158 54.091 54.000 -0.112 0.000 0.828 38 D CB -0.065 40.686 40.800 -0.082 0.000 1.008 38 D HN 0.185 nan 8.370 nan 0.000 0.493 39 D N 0.755 121.028 120.400 -0.212 0.000 3.077 39 D HA -0.153 4.488 4.640 0.001 0.000 0.217 39 D C -0.209 175.854 176.300 -0.395 0.000 1.162 39 D CA 1.428 55.251 54.000 -0.295 0.000 0.943 39 D CB -1.178 39.497 40.800 -0.208 0.000 1.122 39 D HN 0.515 nan 8.370 nan 0.000 0.413 40 T N -3.175 111.178 114.554 -0.336 0.000 2.927 40 T HA 0.559 4.909 4.350 0.001 0.000 0.281 40 T C 0.216 174.667 174.700 -0.416 0.000 0.998 40 T CA -0.742 61.172 62.100 -0.309 0.000 1.019 40 T CB 1.046 69.845 68.868 -0.116 0.000 1.061 40 T HN 0.174 nan 8.240 nan 0.000 0.518 41 W N 0.907 122.175 121.300 -0.053 0.000 2.308 41 W HA 0.455 5.116 4.660 0.001 0.000 0.311 41 W C 0.581 177.163 176.519 0.105 0.000 1.088 41 W CA -0.609 56.721 57.345 -0.025 0.000 1.309 41 W CB 0.643 29.988 29.460 -0.190 0.000 1.229 41 W HN 0.684 nan 8.180 nan 0.000 0.427 42 E N 4.235 124.657 120.200 0.369 0.000 2.249 42 E HA 0.247 4.597 4.350 0.001 0.000 0.280 42 E C -2.149 174.715 176.600 0.440 0.000 1.016 42 E CA -2.180 54.411 56.400 0.320 0.000 0.830 42 E CB 1.263 31.074 29.700 0.185 0.000 1.081 42 E HN -0.044 nan 8.360 nan 0.000 0.395 43 P HA -0.048 nan 4.420 nan 0.000 0.266 43 P C -0.806 176.575 177.300 0.135 0.000 1.215 43 P CA 0.417 63.586 63.100 0.115 0.000 0.763 43 P CB 0.286 32.026 31.700 0.066 0.000 0.806 44 F N 4.634 124.536 119.950 -0.080 0.000 2.399 44 F HA 0.522 5.049 4.527 0.001 0.000 0.282 44 F C 0.475 176.246 175.800 -0.048 0.000 1.027 44 F CA 0.704 58.711 58.000 0.013 0.000 1.333 44 F CB 0.144 39.228 39.000 0.141 0.000 1.132 44 F HN 0.329 nan 8.300 nan 0.000 0.590 45 A N -0.578 122.139 122.820 -0.172 0.000 2.588 45 A HA 0.714 5.035 4.320 0.001 0.000 0.290 45 A C -1.065 176.390 177.584 -0.215 0.000 1.136 45 A CA 0.039 51.903 52.037 -0.289 0.000 0.681 45 A CB 0.742 19.509 19.000 -0.388 0.000 1.282 45 A HN 0.527 nan 8.150 nan 0.000 0.421 46 S N -1.328 114.241 115.700 -0.218 0.000 2.588 46 S HA 0.945 5.416 4.470 0.001 0.000 0.269 46 S C -0.251 174.208 174.600 -0.235 0.000 1.157 46 S CA 0.058 58.093 58.200 -0.274 0.000 0.824 46 S CB 1.116 64.127 63.200 -0.315 0.000 1.126 46 S HN 2.650 nan 8.310 nan 0.000 0.464 47 G N 0.253 108.889 108.800 -0.273 0.000 2.427 47 G HA2 0.625 4.586 3.960 0.001 0.000 0.306 47 G HA3 0.625 4.586 3.960 0.001 0.000 0.306 47 G C -2.250 172.542 174.900 -0.181 0.000 1.280 47 G CA -0.818 44.171 45.100 -0.185 0.000 0.837 47 G HN 0.773 nan 8.290 nan 0.000 0.482 48 K N -0.013 120.315 120.400 -0.119 0.000 2.523 48 K HA 0.608 4.929 4.320 0.001 0.000 0.257 48 K C -0.035 176.522 176.600 -0.072 0.000 0.932 48 K CA -0.568 55.662 56.287 -0.095 0.000 0.812 48 K CB 2.141 34.599 32.500 -0.070 0.000 1.326 48 K HN 0.880 nan 8.250 nan 0.000 0.433 49 T N -0.619 113.892 114.554 -0.071 0.000 2.898 49 T HA 0.218 4.569 4.350 0.001 0.000 0.301 49 T C 0.718 175.399 174.700 -0.031 0.000 1.049 49 T CA -0.618 61.449 62.100 -0.055 0.000 1.095 49 T CB 1.052 69.871 68.868 -0.082 0.000 0.976 49 T HN 0.539 nan 8.240 nan 0.000 0.539 50 S N 1.110 116.803 115.700 -0.012 0.000 2.646 50 S HA 0.273 4.743 4.470 0.001 0.000 0.273 50 S C 1.137 175.733 174.600 -0.006 0.000 1.168 50 S CA -0.886 57.311 58.200 -0.006 0.000 1.013 50 S CB 0.383 63.586 63.200 0.005 0.000 1.098 50 S HN 0.728 nan 8.310 nan 0.000 0.544 51 E N 0.937 121.136 120.200 -0.003 0.000 2.265 51 E HA -0.087 4.264 4.350 0.001 0.000 0.196 51 E C 2.072 178.673 176.600 0.001 0.000 0.996 51 E CA 1.412 57.812 56.400 -0.000 0.000 0.832 51 E CB -0.509 29.190 29.700 -0.001 0.000 0.756 51 E HN 0.764 nan 8.360 nan 0.000 0.491 52 S N -0.896 114.807 115.700 0.005 0.000 2.603 52 S HA 0.194 4.665 4.470 0.001 0.000 0.220 52 S C 1.582 176.181 174.600 -0.001 0.000 0.967 52 S CA 0.488 58.693 58.200 0.010 0.000 0.920 52 S CB 0.304 63.521 63.200 0.027 0.000 0.773 52 S HN 0.292 nan 8.310 nan 0.000 0.529 53 G N 0.861 109.651 108.800 -0.016 0.000 2.143 53 G HA2 -0.231 3.729 3.960 0.001 0.000 0.248 53 G HA3 -0.231 3.729 3.960 0.001 0.000 0.248 53 G C -0.303 174.566 174.900 -0.051 0.000 0.991 53 G CA 0.217 45.287 45.100 -0.049 0.000 0.689 53 G HN 0.619 nan 8.290 nan 0.000 0.522 54 E N -1.072 119.121 120.200 -0.011 0.000 2.249 54 E HA 0.776 5.127 4.350 0.001 0.000 0.263 54 E C -0.907 175.702 176.600 0.015 0.000 0.950 54 E CA -1.144 55.249 56.400 -0.013 0.000 0.827 54 E CB 2.227 31.979 29.700 0.087 0.000 1.220 54 E HN 0.215 nan 8.360 nan 0.000 0.411 55 L N 2.246 123.435 121.223 -0.056 0.000 2.541 55 L HA 0.349 4.689 4.340 0.001 0.000 0.266 55 L C -1.770 175.068 176.870 -0.054 0.000 0.966 55 L CA -0.299 54.538 54.840 -0.005 0.000 0.871 55 L CB 0.623 42.637 42.059 -0.075 0.000 1.232 55 L HN 0.586 nan 8.230 nan 0.000 0.408 56 H N 2.438 121.471 119.070 -0.061 0.000 2.824 56 H HA 0.818 5.374 4.556 0.001 0.000 0.345 56 H C 0.917 176.204 175.328 -0.067 0.000 1.252 56 H CA -0.638 55.376 56.048 -0.057 0.000 1.246 56 H CB 1.268 31.005 29.762 -0.042 0.000 1.908 56 H HN 0.653 nan 8.280 nan 0.000 0.601 57 G N -0.256 108.594 108.800 0.085 0.000 2.153 57 G HA2 -0.294 3.667 3.960 0.001 0.000 0.252 57 G HA3 -0.294 3.667 3.960 0.001 0.000 0.252 57 G C 0.857 175.724 174.900 -0.055 0.000 0.994 57 G CA 0.698 45.799 45.100 0.001 0.000 0.698 57 G HN 0.507 nan 8.290 nan 0.000 0.521 58 L N -1.019 120.157 121.223 -0.077 0.000 2.093 58 L HA 0.192 4.533 4.340 0.001 0.000 0.208 58 L C 1.842 178.600 176.870 -0.187 0.000 1.085 58 L CA 1.990 56.751 54.840 -0.131 0.000 0.755 58 L CB -0.072 41.915 42.059 -0.121 0.000 0.904 58 L HN 0.460 nan 8.230 nan 0.000 0.435 59 T N -3.134 111.326 114.554 -0.156 0.000 2.654 59 T HA 0.393 4.744 4.350 0.001 0.000 0.289 59 T C -0.823 173.852 174.700 -0.043 0.000 1.062 59 T CA -0.411 61.604 62.100 -0.143 0.000 1.041 59 T CB 2.034 70.853 68.868 -0.081 0.000 1.417 59 T HN -0.128 nan 8.240 nan 0.000 0.510 60 T N 0.301 114.885 114.554 0.049 0.000 2.883 60 T HA 0.391 4.741 4.350 0.001 0.000 0.296 60 T C 0.591 175.406 174.700 0.192 0.000 1.117 60 T CA -0.248 61.906 62.100 0.090 0.000 1.006 60 T CB 1.817 70.719 68.868 0.057 0.000 1.191 60 T HN 0.767 nan 8.240 nan 0.000 0.508 61 E N 1.351 121.649 120.200 0.164 0.000 2.038 61 E HA -0.178 4.173 4.350 0.001 0.000 0.195 61 E C 1.650 178.358 176.600 0.181 0.000 1.000 61 E CA 1.963 58.476 56.400 0.188 0.000 0.803 61 E CB -0.049 29.726 29.700 0.125 0.000 0.750 61 E HN 0.552 nan 8.360 nan 0.000 0.448 62 E N 0.212 120.494 120.200 0.136 0.000 2.085 62 E HA -0.241 4.109 4.350 0.001 0.000 0.194 62 E C 2.056 178.752 176.600 0.160 0.000 0.994 62 E CA 1.599 58.071 56.400 0.120 0.000 0.801 62 E CB -0.194 29.558 29.700 0.086 0.000 0.743 62 E HN 0.640 nan 8.360 nan 0.000 0.453 63 E N -0.554 119.768 120.200 0.204 0.000 2.158 63 E HA -0.125 4.226 4.350 0.001 0.000 0.191 63 E C 0.457 177.341 176.600 0.473 0.000 0.982 63 E CA 0.003 56.574 56.400 0.284 0.000 0.823 63 E CB -0.045 29.787 29.700 0.220 0.000 0.766 63 E HN -0.030 nan 8.360 nan 0.000 0.468 64 F N 3.851 123.944 119.950 0.237 0.000 2.678 64 F HA 0.121 4.648 4.527 0.001 0.000 0.358 64 F C 0.172 176.042 175.800 0.116 0.000 1.256 64 F CA -1.188 56.918 58.000 0.176 0.000 1.278 64 F CB -0.662 38.398 39.000 0.100 0.000 1.681 64 F HN -0.134 nan 8.300 nan 0.000 0.661 65 V N 0.807 120.802 119.914 0.136 0.000 3.441 65 V HA 0.347 4.468 4.120 0.001 0.000 0.300 65 V C 0.583 176.633 176.094 -0.073 0.000 1.062 65 V CA -1.162 61.148 62.300 0.017 0.000 1.064 65 V CB 0.449 32.317 31.823 0.075 0.000 1.197 65 V HN 0.408 nan 8.190 nan 0.000 0.451 66 E N 0.425 120.591 120.200 -0.058 0.000 2.418 66 E HA 0.485 4.836 4.350 0.001 0.000 0.261 66 E C 0.305 176.880 176.600 -0.042 0.000 1.070 66 E CA 0.926 57.291 56.400 -0.059 0.000 0.931 66 E CB 0.651 30.326 29.700 -0.041 0.000 0.954 66 E HN 1.208 nan 8.360 nan 0.000 0.439 67 G N 0.963 109.730 108.800 -0.056 0.000 2.341 67 G HA2 0.182 4.143 3.960 0.001 0.000 0.293 67 G HA3 0.182 4.143 3.960 0.001 0.000 0.293 67 G C -1.461 173.298 174.900 -0.235 0.000 1.298 67 G CA -1.049 43.925 45.100 -0.211 0.000 0.868 67 G HN 0.387 nan 8.290 nan 0.000 0.540 68 I N 0.741 121.089 120.570 -0.370 0.000 2.354 68 I HA 0.538 4.709 4.170 0.001 0.000 0.292 68 I C -0.898 175.023 176.117 -0.326 0.000 0.989 68 I CA -0.646 60.517 61.300 -0.227 0.000 1.188 68 I CB 1.441 39.377 38.000 -0.107 0.000 1.342 68 I HN 0.433 nan 8.210 nan 0.000 0.457 69 Y N 4.452 124.571 120.300 -0.302 0.000 2.536 69 Y HA 0.519 5.070 4.550 0.001 0.000 0.347 69 Y C -0.214 175.493 175.900 -0.323 0.000 1.000 69 Y CA -1.016 56.903 58.100 -0.302 0.000 1.051 69 Y CB 2.043 40.134 38.460 -0.615 0.000 1.259 69 Y HN 0.376 nan 8.280 nan 0.000 0.468 70 K N 1.279 121.644 120.400 -0.058 0.000 2.578 70 K HA 0.670 4.991 4.320 0.001 0.000 0.250 70 K C -2.235 174.417 176.600 0.087 0.000 0.955 70 K CA -0.547 55.654 56.287 -0.143 0.000 0.825 70 K CB 1.376 33.433 32.500 -0.739 0.000 1.151 70 K HN 0.509 nan 8.250 nan 0.000 0.432 71 V N 4.115 124.120 119.914 0.153 0.000 2.385 71 V HA 0.206 4.327 4.120 0.001 0.000 0.269 71 V C -0.175 175.963 176.094 0.073 0.000 1.043 71 V CA -0.421 61.962 62.300 0.137 0.000 0.906 71 V CB 1.004 32.914 31.823 0.145 0.000 0.995 71 V HN 0.824 nan 8.190 nan 0.000 0.467 72 E N 5.177 125.430 120.200 0.089 0.000 2.156 72 E HA 0.535 4.886 4.350 0.001 0.000 0.279 72 E C -1.157 175.439 176.600 -0.007 0.000 0.965 72 E CA -0.609 55.785 56.400 -0.009 0.000 0.789 72 E CB 1.241 30.928 29.700 -0.021 0.000 1.098 72 E HN 0.622 nan 8.360 nan 0.000 0.397 73 I N 3.658 124.200 120.570 -0.047 0.000 2.362 73 I HA 0.108 4.279 4.170 0.001 0.000 0.289 73 I C -0.180 175.929 176.117 -0.014 0.000 0.994 73 I CA -0.674 60.592 61.300 -0.056 0.000 1.158 73 I CB 1.477 39.406 38.000 -0.119 0.000 1.315 73 I HN 0.445 nan 8.210 nan 0.000 0.451 74 D N 4.823 125.235 120.400 0.020 0.000 2.551 74 D HA 0.015 4.655 4.640 0.001 0.000 0.223 74 D C 1.475 177.814 176.300 0.065 0.000 1.144 74 D CA -0.044 54.003 54.000 0.077 0.000 1.025 74 D CB 0.549 41.411 40.800 0.103 0.000 1.085 74 D HN 0.677 nan 8.370 nan 0.000 0.506 75 T N -0.306 114.290 114.554 0.070 0.000 2.867 75 T HA -0.148 4.202 4.350 0.001 0.000 0.268 75 T C 1.805 176.662 174.700 0.262 0.000 1.057 75 T CA 0.751 62.912 62.100 0.102 0.000 1.136 75 T CB 0.083 69.020 68.868 0.114 0.000 0.874 75 T HN 0.237 nan 8.240 nan 0.000 0.466 76 K N 1.250 121.795 120.400 0.243 0.000 1.978 76 K HA -0.130 4.191 4.320 0.001 0.000 0.214 76 K C 2.650 179.367 176.600 0.195 0.000 1.049 76 K CA 1.794 58.223 56.287 0.237 0.000 0.939 76 K CB -0.450 32.138 32.500 0.147 0.000 0.721 76 K HN 0.375 nan 8.250 nan 0.000 0.441 77 S N 0.187 115.968 115.700 0.135 0.000 2.380 77 S HA -0.231 4.240 4.470 0.001 0.000 0.229 77 S C 1.683 176.323 174.600 0.065 0.000 1.043 77 S CA 1.680 59.935 58.200 0.092 0.000 1.038 77 S CB -0.632 62.615 63.200 0.078 0.000 0.872 77 S HN 0.415 nan 8.310 nan 0.000 0.456 78 Y N 0.851 121.112 120.300 -0.065 0.000 2.070 78 Y HA -0.211 4.340 4.550 0.001 0.000 0.280 78 Y C 1.993 177.781 175.900 -0.186 0.000 1.148 78 Y CA 1.385 59.362 58.100 -0.205 0.000 1.125 78 Y CB -0.646 37.577 38.460 -0.395 0.000 0.975 78 Y HN 0.269 nan 8.280 nan 0.000 0.492 79 W N 0.327 121.657 121.300 0.049 0.000 2.388 79 W HA -0.094 4.567 4.660 0.001 0.000 0.294 79 W C 2.528 179.016 176.519 -0.052 0.000 1.212 79 W CA 1.172 58.505 57.345 -0.021 0.000 1.271 79 W CB -0.289 29.231 29.460 0.100 0.000 1.126 79 W HN -0.074 nan 8.180 nan 0.000 0.535 80 K N 0.784 121.300 120.400 0.194 0.000 2.057 80 K HA -0.124 4.197 4.320 0.001 0.000 0.207 80 K C 2.081 178.705 176.600 0.039 0.000 1.049 80 K CA 1.623 57.976 56.287 0.110 0.000 0.931 80 K CB -0.549 32.003 32.500 0.086 0.000 0.714 80 K HN 0.023 nan 8.250 nan 0.000 0.440 81 A N -0.326 122.479 122.820 -0.026 0.000 2.259 81 A HA -0.047 4.274 4.320 0.001 0.000 0.212 81 A C 1.298 178.828 177.584 -0.090 0.000 1.178 81 A CA 0.985 52.979 52.037 -0.071 0.000 0.734 81 A CB -0.185 18.747 19.000 -0.114 0.000 0.774 81 A HN 0.218 nan 8.150 nan 0.000 0.481 82 L N -2.243 118.940 121.223 -0.067 0.000 2.693 82 L HA 0.342 4.683 4.340 0.001 0.000 0.235 82 L C 1.623 178.518 176.870 0.041 0.000 1.127 82 L CA 0.983 55.804 54.840 -0.031 0.000 0.914 82 L CB 0.011 42.060 42.059 -0.016 0.000 1.193 82 L HN 0.552 nan 8.230 nan 0.000 0.502 83 G N -0.616 108.216 108.800 0.053 0.000 2.157 83 G HA2 -0.196 3.765 3.960 0.001 0.000 0.239 83 G HA3 -0.196 3.765 3.960 0.001 0.000 0.239 83 G C 0.427 175.375 174.900 0.080 0.000 0.982 83 G CA 0.037 45.172 45.100 0.057 0.000 0.650 83 G HN 0.135 nan 8.290 nan 0.000 0.527 84 I N 1.199 121.845 120.570 0.126 0.000 2.793 84 I HA 0.608 4.779 4.170 0.001 0.000 0.313 84 I C 0.638 176.829 176.117 0.123 0.000 0.998 84 I CA -0.358 61.016 61.300 0.123 0.000 1.140 84 I CB 1.741 39.837 38.000 0.160 0.000 1.327 84 I HN 0.414 nan 8.210 nan 0.000 0.491 85 S N 4.255 120.006 115.700 0.084 0.000 2.667 85 S HA 0.539 5.009 4.470 0.001 0.000 0.304 85 S C -2.245 172.362 174.600 0.011 0.000 1.135 85 S CA -1.121 57.121 58.200 0.070 0.000 1.125 85 S CB 1.156 64.393 63.200 0.062 0.000 0.996 85 S HN 0.440 nan 8.310 nan 0.000 0.474 86 P HA 0.208 nan 4.420 nan 0.000 0.274 86 P C 0.240 177.380 177.300 -0.267 0.000 1.260 86 P CA -0.570 62.427 63.100 -0.171 0.000 0.793 86 P CB 0.549 32.279 31.700 0.050 0.000 1.048 87 F N -0.124 119.424 119.950 -0.669 0.000 2.317 87 F HA 0.113 4.641 4.527 0.001 0.000 0.290 87 F C 0.933 176.473 175.800 -0.433 0.000 1.075 87 F CA 0.503 58.051 58.000 -0.753 0.000 1.380 87 F CB -0.551 37.721 39.000 -1.213 0.000 1.093 87 F HN 0.253 nan 8.300 nan 0.000 0.524 88 H N 0.650 119.644 119.070 -0.126 0.000 2.562 88 H HA 0.187 4.744 4.556 0.001 0.000 0.352 88 H C 1.148 176.391 175.328 -0.141 0.000 1.125 88 H CA -0.154 55.807 56.048 -0.144 0.000 1.379 88 H CB 0.664 30.499 29.762 0.121 0.000 1.464 88 H HN 0.054 nan 8.280 nan 0.000 0.563 89 E N 1.195 121.331 120.200 -0.106 0.000 2.107 89 E HA -0.054 4.296 4.350 0.001 0.000 0.191 89 E C 0.009 176.613 176.600 0.007 0.000 0.982 89 E CA 1.190 57.521 56.400 -0.115 0.000 0.809 89 E CB 0.076 29.624 29.700 -0.253 0.000 0.756 89 E HN 0.832 nan 8.360 nan 0.000 0.459 90 H N -3.169 115.930 119.070 0.048 0.000 2.876 90 H HA 0.627 5.184 4.556 0.001 0.000 0.284 90 H C -1.528 173.724 175.328 -0.126 0.000 1.445 90 H CA -0.670 55.365 56.048 -0.022 0.000 1.141 90 H CB 0.657 30.409 29.762 -0.016 0.000 1.816 90 H HN -0.021 nan 8.280 nan 0.000 0.511 91 A N 0.670 123.485 122.820 -0.009 0.000 2.330 91 A HA 0.654 4.974 4.320 0.001 0.000 0.313 91 A C -1.047 176.536 177.584 -0.000 0.000 1.124 91 A CA -0.765 51.100 52.037 -0.286 0.000 0.774 91 A CB 0.771 19.151 19.000 -1.033 0.000 1.198 91 A HN 0.613 nan 8.150 nan 0.000 0.465 92 E N 0.543 120.814 120.200 0.119 0.000 2.212 92 E HA 0.641 4.992 4.350 0.001 0.000 0.270 92 E C -1.030 175.635 176.600 0.109 0.000 0.956 92 E CA -0.739 55.711 56.400 0.084 0.000 0.825 92 E CB 2.345 32.083 29.700 0.064 0.000 1.167 92 E HN 0.263 nan 8.360 nan 0.000 0.400 93 V N 2.283 122.263 119.914 0.109 0.000 2.488 93 V HA 0.330 4.451 4.120 0.001 0.000 0.293 93 V C -1.060 175.196 176.094 0.270 0.000 1.027 93 V CA -0.791 61.617 62.300 0.180 0.000 0.862 93 V CB 1.607 33.523 31.823 0.154 0.000 1.008 93 V HN 0.463 nan 8.190 nan 0.000 0.428 94 V N 6.455 126.529 119.914 0.267 0.000 2.495 94 V HA 0.784 4.904 4.120 0.001 0.000 0.298 94 V C -0.533 175.795 176.094 0.388 0.000 1.031 94 V CA -0.584 61.854 62.300 0.229 0.000 0.871 94 V CB 1.357 33.260 31.823 0.134 0.000 0.988 94 V HN 0.817 nan 8.190 nan 0.000 0.432 95 F N 0.667 120.691 119.950 0.123 0.000 2.713 95 F HA 0.716 5.244 4.527 0.001 0.000 0.311 95 F C -0.492 175.378 175.800 0.116 0.000 1.141 95 F CA -1.006 57.056 58.000 0.103 0.000 0.939 95 F CB 1.206 40.249 39.000 0.071 0.000 1.325 95 F HN 0.232 nan 8.300 nan 0.000 0.453 96 T N 2.011 116.662 114.554 0.162 0.000 2.817 96 T HA 0.716 5.066 4.350 0.001 0.000 0.293 96 T C -0.217 174.552 174.700 0.117 0.000 0.964 96 T CA 0.002 62.138 62.100 0.060 0.000 1.085 96 T CB 0.911 69.827 68.868 0.079 0.000 0.921 96 T HN 0.918 nan 8.240 nan 0.000 0.502 97 A N 3.664 126.473 122.820 -0.019 0.000 2.350 97 A HA 0.673 4.994 4.320 0.001 0.000 0.324 97 A C 0.578 178.103 177.584 -0.099 0.000 1.118 97 A CA -0.822 51.133 52.037 -0.137 0.000 0.783 97 A CB 0.402 19.050 19.000 -0.588 0.000 1.236 97 A HN 0.830 nan 8.150 nan 0.000 0.457 98 N N 1.057 119.796 118.700 0.065 0.000 2.741 98 N HA -0.172 4.569 4.740 0.001 0.000 0.250 98 N C 0.468 175.994 175.510 0.027 0.000 1.115 98 N CA 1.243 54.318 53.050 0.041 0.000 0.724 98 N CB -1.019 37.400 38.487 -0.112 0.000 1.090 98 N HN 0.936 nan 8.380 nan 0.000 0.558 99 D N -0.833 119.598 120.400 0.052 0.000 2.265 99 D HA -0.080 4.560 4.640 0.001 0.000 0.208 99 D C 0.026 176.344 176.300 0.031 0.000 0.977 99 D CA 0.882 54.903 54.000 0.034 0.000 0.871 99 D CB -0.074 40.753 40.800 0.045 0.000 0.925 99 D HN 0.220 nan 8.370 nan 0.000 0.485 100 S N 0.007 115.731 115.700 0.040 0.000 2.399 100 S HA 0.552 5.023 4.470 0.001 0.000 0.198 100 S C 0.216 174.831 174.600 0.025 0.000 1.294 100 S CA -0.281 57.936 58.200 0.028 0.000 1.237 100 S CB 1.112 64.329 63.200 0.029 0.000 1.286 100 S HN 0.714 nan 8.310 nan 0.000 0.404 101 G N 3.070 111.882 108.800 0.022 0.000 2.690 101 G HA2 -0.091 3.869 3.960 0.001 0.000 0.686 101 G HA3 -0.091 3.869 3.960 0.001 0.000 0.686 101 G C -3.413 171.504 174.900 0.028 0.000 1.277 101 G CA -1.309 43.803 45.100 0.019 0.000 0.799 101 G HN 0.193 nan 8.290 nan 0.000 0.613 102 P HA 0.285 nan 4.420 nan 0.000 0.271 102 P C -0.147 177.177 177.300 0.041 0.000 1.233 102 P CA 0.191 63.323 63.100 0.053 0.000 0.764 102 P CB 0.758 32.494 31.700 0.061 0.000 0.825 103 R N 3.259 123.786 120.500 0.046 0.000 2.875 103 R HA 0.556 4.897 4.340 0.001 0.000 0.251 103 R C 0.525 176.738 176.300 -0.145 0.000 1.123 103 R CA -1.102 54.906 56.100 -0.154 0.000 1.064 103 R CB 1.274 31.322 30.300 -0.420 0.000 1.205 103 R HN 0.467 nan 8.270 nan 0.000 0.503 104 R N 0.664 120.997 120.500 -0.279 0.000 2.445 104 R HA 0.398 4.739 4.340 0.001 0.000 0.308 104 R C -0.999 175.140 176.300 -0.267 0.000 0.961 104 R CA -0.494 55.550 56.100 -0.094 0.000 0.862 104 R CB 1.264 31.545 30.300 -0.032 0.000 1.144 104 R HN 0.426 nan 8.270 nan 0.000 0.447 105 Y N 0.591 120.933 120.300 0.070 0.000 2.328 105 Y HA 0.287 4.837 4.550 0.001 0.000 0.336 105 Y C 0.184 176.046 175.900 -0.063 0.000 0.960 105 Y CA -0.755 57.345 58.100 -0.000 0.000 1.134 105 Y CB 2.268 40.750 38.460 0.037 0.000 1.166 105 Y HN 0.400 nan 8.280 nan 0.000 0.464 106 T N 5.493 120.063 114.554 0.027 0.000 2.801 106 T HA 0.404 4.754 4.350 0.001 0.000 0.306 106 T C -0.216 174.451 174.700 -0.054 0.000 1.020 106 T CA -0.512 61.567 62.100 -0.035 0.000 0.948 106 T CB -0.030 68.805 68.868 -0.054 0.000 0.962 106 T HN 0.273 nan 8.240 nan 0.000 0.465 107 I N 3.589 124.117 120.570 -0.070 0.000 2.301 107 I HA 0.461 4.632 4.170 0.001 0.000 0.292 107 I C 0.653 176.730 176.117 -0.067 0.000 1.046 107 I CA -0.880 60.368 61.300 -0.087 0.000 1.282 107 I CB -0.141 37.809 38.000 -0.084 0.000 1.409 107 I HN 0.573 nan 8.210 nan 0.000 0.484 108 A N 5.856 128.646 122.820 -0.051 0.000 2.317 108 A HA 0.886 5.207 4.320 0.001 0.000 0.327 108 A C -0.183 177.392 177.584 -0.016 0.000 1.178 108 A CA -0.512 51.501 52.037 -0.039 0.000 0.817 108 A CB 1.216 20.198 19.000 -0.030 0.000 1.189 108 A HN 0.809 nan 8.150 nan 0.000 0.489 109 A N 1.914 124.721 122.820 -0.022 0.000 2.353 109 A HA 0.626 4.947 4.320 0.001 0.000 0.299 109 A C -1.204 176.387 177.584 0.013 0.000 1.089 109 A CA -0.390 51.649 52.037 0.004 0.000 0.736 109 A CB 0.928 19.902 19.000 -0.043 0.000 1.195 109 A HN 1.422 nan 8.150 nan 0.000 0.447 110 L N 3.819 125.086 121.223 0.073 0.000 2.287 110 L HA 0.678 5.018 4.340 0.001 0.000 0.287 110 L C -1.094 175.879 176.870 0.172 0.000 1.022 110 L CA -0.226 54.669 54.840 0.091 0.000 0.814 110 L CB 0.855 42.967 42.059 0.088 0.000 1.217 110 L HN 0.610 nan 8.230 nan 0.000 0.420 111 L N 4.285 125.629 121.223 0.201 0.000 2.317 111 L HA 0.687 5.028 4.340 0.001 0.000 0.281 111 L C -0.028 177.198 176.870 0.593 0.000 1.024 111 L CA -0.431 54.650 54.840 0.402 0.000 0.810 111 L CB 1.640 43.943 42.059 0.407 0.000 1.240 111 L HN 0.589 nan 8.230 nan 0.000 0.427 112 S N 1.615 117.597 115.700 0.470 0.000 2.570 112 S HA 0.456 4.926 4.470 0.001 0.000 0.286 112 S C -2.021 172.476 174.600 -0.172 0.000 1.099 112 S CA -0.959 57.338 58.200 0.162 0.000 0.913 112 S CB 2.472 65.747 63.200 0.124 0.000 1.085 112 S HN 0.392 nan 8.310 nan 0.000 0.480 113 P HA -0.048 nan 4.420 nan 0.000 0.216 113 P C 0.189 177.313 177.300 -0.293 0.000 1.150 113 P CA 1.282 63.849 63.100 -0.889 0.000 0.837 113 P CB 0.068 31.372 31.700 -0.660 0.000 0.786 114 Y N -1.472 118.748 120.300 -0.133 0.000 2.555 114 Y HA 0.454 5.005 4.550 0.001 0.000 0.259 114 Y C 0.688 176.618 175.900 0.049 0.000 1.179 114 Y CA 0.023 58.086 58.100 -0.061 0.000 1.230 114 Y CB 0.662 39.029 38.460 -0.156 0.000 1.146 114 Y HN -0.133 nan 8.280 nan 0.000 0.526 115 S N -0.110 115.762 115.700 0.286 0.000 2.552 115 S HA 0.588 5.059 4.470 0.001 0.000 0.272 115 S C -2.049 172.739 174.600 0.314 0.000 1.150 115 S CA -0.529 57.838 58.200 0.278 0.000 0.849 115 S CB 0.757 64.031 63.200 0.125 0.000 1.113 115 S HN 0.179 nan 8.310 nan 0.000 0.458 116 Y N 0.284 120.644 120.300 0.101 0.000 2.558 116 Y HA 0.784 5.335 4.550 0.001 0.000 0.333 116 Y C -0.854 175.057 175.900 0.019 0.000 1.125 116 Y CA -0.598 57.532 58.100 0.049 0.000 1.039 116 Y CB 0.890 39.350 38.460 0.001 0.000 1.331 116 Y HN 0.746 nan 8.280 nan 0.000 0.456 117 S N 1.571 117.383 115.700 0.187 0.000 2.599 117 S HA 0.841 5.312 4.470 0.001 0.000 0.294 117 S C -1.085 173.621 174.600 0.177 0.000 1.094 117 S CA -0.462 57.791 58.200 0.089 0.000 0.931 117 S CB 2.005 65.230 63.200 0.041 0.000 1.093 117 S HN 1.178 nan 8.310 nan 0.000 0.488 118 T N 1.188 115.815 114.554 0.121 0.000 2.928 118 T HA 0.665 5.015 4.350 0.001 0.000 0.296 118 T C -0.790 173.934 174.700 0.041 0.000 1.000 118 T CA -0.226 61.934 62.100 0.099 0.000 0.989 118 T CB 1.261 70.213 68.868 0.140 0.000 1.005 118 T HN 1.172 nan 8.240 nan 0.000 0.442 119 T N 1.900 116.463 114.554 0.015 0.000 2.863 119 T HA 0.837 5.188 4.350 0.001 0.000 0.285 119 T C -0.464 174.218 174.700 -0.029 0.000 1.009 119 T CA -0.698 61.399 62.100 -0.004 0.000 0.989 119 T CB 1.556 70.423 68.868 -0.003 0.000 1.004 119 T HN 0.878 nan 8.240 nan 0.000 0.455 120 A N 2.663 125.458 122.820 -0.040 0.000 2.318 120 A HA 0.752 5.072 4.320 0.001 0.000 0.324 120 A C -0.644 176.912 177.584 -0.047 0.000 1.170 120 A CA -0.780 51.218 52.037 -0.065 0.000 0.810 120 A CB 1.345 20.285 19.000 -0.099 0.000 1.198 120 A HN 0.978 nan 8.150 nan 0.000 0.484 121 V N 3.122 123.005 119.914 -0.052 0.000 2.407 121 V HA 0.421 4.541 4.120 0.001 0.000 0.291 121 V C -0.455 175.585 176.094 -0.090 0.000 1.018 121 V CA -0.556 61.710 62.300 -0.057 0.000 0.842 121 V CB 1.270 33.063 31.823 -0.050 0.000 0.996 121 V HN 0.623 nan 8.190 nan 0.000 0.426 122 V N 4.073 123.915 119.914 -0.120 0.000 2.398 122 V HA 0.642 4.762 4.120 0.001 0.000 0.286 122 V C 0.259 176.241 176.094 -0.187 0.000 1.026 122 V CA -0.014 62.146 62.300 -0.234 0.000 0.868 122 V CB 1.849 33.540 31.823 -0.220 0.000 0.982 122 V HN 0.942 nan 8.190 nan 0.000 0.443 123 T N 3.836 118.263 114.554 -0.211 0.000 2.906 123 T HA 0.375 4.726 4.350 0.001 0.000 0.295 123 T C -0.413 174.211 174.700 -0.126 0.000 1.075 123 T CA -0.625 61.397 62.100 -0.131 0.000 1.005 123 T CB 1.663 70.479 68.868 -0.086 0.000 1.136 123 T HN 0.680 nan 8.240 nan 0.000 0.498 124 N N 1.898 120.551 118.700 -0.078 0.000 2.455 124 N HA 0.395 5.135 4.740 0.001 0.000 0.280 124 N C -2.557 172.933 175.510 -0.034 0.000 1.055 124 N CA -1.531 51.486 53.050 -0.055 0.000 0.961 124 N CB 0.863 39.327 38.487 -0.038 0.000 1.121 124 N HN 0.269 nan 8.380 nan 0.000 0.476 125 P HA 0.140 nan 4.420 nan 0.000 0.268 125 P C -1.063 176.236 177.300 -0.002 0.000 1.204 125 P CA 0.310 63.408 63.100 -0.004 0.000 0.768 125 P CB 0.609 32.316 31.700 0.011 0.000 0.842 126 K N 2.543 122.943 120.400 0.000 0.000 2.561 126 K HA 0.450 4.770 4.320 0.001 0.000 0.254 126 K C -0.982 175.620 176.600 0.003 0.000 0.942 126 K CA -0.389 55.898 56.287 0.001 0.000 0.818 126 K CB 2.582 35.080 32.500 -0.004 0.000 1.306 126 K HN 0.469 nan 8.250 nan 0.000 0.435 127 E N 0.000 120.203 120.200 0.004 0.000 2.725 127 E HA 0.000 4.351 4.350 0.001 0.000 0.291 127 E CA 0.000 56.403 56.400 0.005 0.000 0.976 127 E CB 0.000 29.705 29.700 0.008 0.000 0.812 127 E HN 0.000 nan 8.360 nan 0.000 0.440