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 1gqb_1_B DATA FIRST_RESID 7 DATA SEQUENCE DDcQVTNPST GHLFDLSSLS GRAGFTAAYS EKGLVYMSIc GENENcPPGV DATA SEQUENCE GAcFGQTRIS VGKANKRLRY VDQVLQLVYK DGSPcPSKSG LSYKSVISFV DATA SEQUENCE cRPEXXXXNR PMLISLDKQT cTLFFSWHTP LAcE 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 7 D HA 0.000 nan 4.640 nan 0.000 0.175 7 D C 0.000 176.307 176.300 0.011 0.000 2.045 7 D CA 0.000 54.011 54.000 0.019 0.000 0.868 7 D CB 0.000 40.812 40.800 0.020 0.000 0.688 8 D N -1.149 119.254 120.400 0.005 0.000 2.822 8 D HA 0.103 4.743 4.640 0.001 0.000 0.327 8 D C 0.536 176.829 176.300 -0.011 0.000 1.577 8 D CA -0.533 53.465 54.000 -0.003 0.000 0.785 8 D CB -0.817 39.977 40.800 -0.010 0.000 1.199 8 D HN 0.138 nan 8.370 nan 0.000 0.443 9 c N 0.737 119.333 118.600 -0.006 0.000 4.397 9 c HA -0.198 4.372 4.570 0.001 0.000 0.291 9 c C -0.269 173.792 174.090 -0.048 0.000 1.408 9 c CA 1.034 57.346 56.329 -0.028 0.000 1.971 9 c CB -2.246 40.244 42.510 -0.033 0.000 1.258 9 c HN 0.625 nan 8.230 nan 0.000 0.795 10 Q N -0.954 118.830 119.800 -0.027 0.000 2.416 10 Q HA 0.795 5.135 4.340 0.001 0.000 0.281 10 Q C -0.849 175.153 176.000 0.004 0.000 1.067 10 Q CA -0.455 55.334 55.803 -0.023 0.000 0.809 10 Q CB 2.649 31.364 28.738 -0.038 0.000 1.418 10 Q HN 0.333 nan 8.270 nan 0.000 0.411 11 V N 0.344 120.277 119.914 0.032 0.000 3.077 11 V HA 0.522 4.642 4.120 0.001 0.000 0.299 11 V C -1.517 174.616 176.094 0.066 0.000 1.276 11 V CA -0.272 62.061 62.300 0.055 0.000 0.993 11 V CB 2.543 34.422 31.823 0.093 0.000 1.076 11 V HN 0.826 nan 8.190 nan 0.000 0.434 12 T N 3.760 118.316 114.554 0.003 0.000 2.829 12 T HA 0.417 4.767 4.350 0.001 0.000 0.282 12 T C -0.324 174.290 174.700 -0.142 0.000 0.990 12 T CA -0.414 61.648 62.100 -0.062 0.000 1.028 12 T CB 0.784 69.603 68.868 -0.082 0.000 0.951 12 T HN 0.883 nan 8.240 nan 0.000 0.460 13 N N 5.549 124.110 118.700 -0.231 0.000 2.420 13 N HA 0.242 4.982 4.740 0.001 0.000 0.262 13 N C -1.510 173.890 175.510 -0.184 0.000 1.144 13 N CA -2.171 50.587 53.050 -0.486 0.000 0.952 13 N CB 1.438 39.625 38.487 -0.500 0.000 1.081 13 N HN 0.346 nan 8.380 nan 0.000 0.480 14 P HA -0.024 nan 4.420 nan 0.000 0.221 14 P C 0.673 177.965 177.300 -0.014 0.000 1.150 14 P CA 0.822 63.901 63.100 -0.035 0.000 0.800 14 P CB 0.340 32.043 31.700 0.004 0.000 0.787 15 S N -0.854 114.846 115.700 -0.001 0.000 2.489 15 S HA -0.023 4.448 4.470 0.001 0.000 0.228 15 S C 1.603 176.210 174.600 0.011 0.000 0.995 15 S CA 1.651 59.864 58.200 0.022 0.000 0.934 15 S CB -0.606 62.629 63.200 0.058 0.000 0.771 15 S HN 0.424 nan 8.310 nan 0.000 0.522 16 T N -3.445 111.107 114.554 -0.004 0.000 2.975 16 T HA 0.442 4.793 4.350 0.001 0.000 0.261 16 T C 1.444 176.139 174.700 -0.009 0.000 0.984 16 T CA 0.645 62.744 62.100 -0.001 0.000 0.911 16 T CB 0.422 69.296 68.868 0.009 0.000 1.127 16 T HN 0.393 nan 8.240 nan 0.000 0.514 17 G N 1.667 110.450 108.800 -0.028 0.000 2.168 17 G HA2 -0.303 3.657 3.960 0.001 0.000 0.263 17 G HA3 -0.303 3.657 3.960 0.001 0.000 0.263 17 G C -0.067 174.793 174.900 -0.066 0.000 0.977 17 G CA 0.445 45.518 45.100 -0.044 0.000 0.659 17 G HN 1.000 nan 8.290 nan 0.000 0.533 18 H N -0.272 118.689 119.070 -0.183 0.000 2.848 18 H HA 0.522 5.079 4.556 0.001 0.000 0.317 18 H C 0.353 175.464 175.328 -0.362 0.000 1.046 18 H CA -0.274 55.593 56.048 -0.301 0.000 1.470 18 H CB 0.749 30.267 29.762 -0.407 0.000 1.483 18 H HN 0.406 nan 8.280 nan 0.000 0.548 19 L N 6.603 127.269 121.223 -0.929 0.000 2.265 19 L HA 0.350 4.691 4.340 0.001 0.000 0.288 19 L C -1.461 174.869 176.870 -0.900 0.000 1.058 19 L CA -0.087 54.360 54.840 -0.655 0.000 0.809 19 L CB -0.107 41.731 42.059 -0.369 0.000 1.179 19 L HN 0.494 nan 8.230 nan 0.000 0.429 20 F N 3.373 123.110 119.950 -0.354 0.000 2.399 20 F HA 0.487 5.015 4.527 0.002 0.000 0.334 20 F C 0.085 175.780 175.800 -0.176 0.000 1.097 20 F CA -0.274 57.601 58.000 -0.210 0.000 1.076 20 F CB 1.424 40.378 39.000 -0.077 0.000 1.162 20 F HN 0.491 nan 8.300 nan 0.000 0.495 21 D N 2.610 123.017 120.400 0.011 0.000 2.936 21 D HA 0.331 4.972 4.640 0.001 0.000 0.238 21 D C -0.565 175.671 176.300 -0.107 0.000 1.248 21 D CA -0.367 53.596 54.000 -0.061 0.000 0.903 21 D CB 1.302 42.054 40.800 -0.079 0.000 1.544 21 D HN 0.478 nan 8.370 nan 0.000 0.543 22 L N 2.582 123.702 121.223 -0.171 0.000 2.769 22 L HA 0.181 4.522 4.340 0.001 0.000 0.240 22 L C 1.739 178.508 176.870 -0.167 0.000 1.163 22 L CA -0.166 54.511 54.840 -0.271 0.000 0.962 22 L CB 0.126 41.885 42.059 -0.500 0.000 1.258 22 L HN 0.297 nan 8.230 nan 0.000 0.513 23 S N 0.686 116.327 115.700 -0.098 0.000 2.392 23 S HA -0.224 4.247 4.470 0.001 0.000 0.232 23 S C 2.195 176.779 174.600 -0.026 0.000 1.041 23 S CA 2.016 60.187 58.200 -0.049 0.000 1.026 23 S CB -0.132 63.046 63.200 -0.038 0.000 0.845 23 S HN 0.692 nan 8.310 nan 0.000 0.465 24 S N 1.024 116.703 115.700 -0.035 0.000 2.507 24 S HA 0.078 4.548 4.470 0.001 0.000 0.235 24 S C 1.356 175.987 174.600 0.050 0.000 0.988 24 S CA 0.611 58.813 58.200 0.004 0.000 0.944 24 S CB -0.437 62.762 63.200 -0.002 0.000 0.762 24 S HN 0.495 nan 8.310 nan 0.000 0.526 25 L N 2.076 123.307 121.223 0.013 0.000 2.607 25 L HA 0.248 4.589 4.340 0.001 0.000 0.228 25 L C 1.250 178.273 176.870 0.255 0.000 1.123 25 L CA -0.113 54.816 54.840 0.148 0.000 0.890 25 L CB -0.236 41.731 42.059 -0.154 0.000 1.103 25 L HN 0.400 nan 8.230 nan 0.000 0.468 26 S N -0.416 115.354 115.700 0.116 0.000 2.661 26 S HA 0.779 5.249 4.470 0.001 0.000 0.265 26 S C 0.314 174.962 174.600 0.080 0.000 1.225 26 S CA 0.121 58.383 58.200 0.105 0.000 0.986 26 S CB 1.693 64.921 63.200 0.046 0.000 1.008 26 S HN 0.287 nan 8.310 nan 0.000 0.565 27 G N -0.080 108.750 108.800 0.049 0.000 2.428 27 G HA2 -0.009 3.952 3.960 0.001 0.000 0.681 27 G HA3 -0.009 3.952 3.960 0.001 0.000 0.681 27 G C -0.113 174.782 174.900 -0.009 0.000 1.340 27 G CA -0.602 44.502 45.100 0.008 0.000 0.915 27 G HN 0.646 nan 8.290 nan 0.000 0.645 28 R N 0.533 121.016 120.500 -0.028 0.000 2.148 28 R HA 0.131 4.472 4.340 0.001 0.000 0.223 28 R C 3.020 179.282 176.300 -0.062 0.000 1.088 28 R CA 1.707 57.783 56.100 -0.039 0.000 0.985 28 R CB -0.161 30.113 30.300 -0.043 0.000 0.880 28 R HN 0.755 nan 8.270 nan 0.000 0.451 29 A N 1.078 123.846 122.820 -0.087 0.000 1.902 29 A HA 0.049 4.370 4.320 0.001 0.000 0.217 29 A C 1.438 178.922 177.584 -0.166 0.000 1.181 29 A CA 1.426 53.392 52.037 -0.119 0.000 0.623 29 A CB -0.907 18.015 19.000 -0.130 0.000 0.818 29 A HN 0.462 nan 8.150 nan 0.000 0.443 30 G N -1.774 106.869 108.800 -0.262 0.000 2.574 30 G HA2 -0.173 3.788 3.960 0.001 0.000 0.282 30 G HA3 -0.173 3.788 3.960 0.001 0.000 0.282 30 G C -0.051 174.407 174.900 -0.737 0.000 1.257 30 G CA 0.517 45.402 45.100 -0.359 0.000 0.956 30 G HN 0.889 nan 8.290 nan 0.000 0.560 31 F N -0.695 119.339 119.950 0.139 0.000 2.790 31 F HA 0.769 5.297 4.527 0.001 0.000 0.337 31 F C 0.676 176.503 175.800 0.045 0.000 1.163 31 F CA 0.033 58.084 58.000 0.085 0.000 0.997 31 F CB 1.951 40.979 39.000 0.046 0.000 1.437 31 F HN 0.934 nan 8.300 nan 0.000 0.512 32 T N -1.038 113.618 114.554 0.170 0.000 2.896 32 T HA 0.892 5.243 4.350 0.001 0.000 0.297 32 T C -1.344 173.344 174.700 -0.022 0.000 1.108 32 T CA -0.826 61.281 62.100 0.012 0.000 1.004 32 T CB 1.769 70.573 68.868 -0.108 0.000 1.159 32 T HN 1.015 nan 8.240 nan 0.000 0.499 33 A N 1.185 123.998 122.820 -0.012 0.000 2.365 33 A HA 0.911 5.231 4.320 0.001 0.000 0.318 33 A C 0.305 177.924 177.584 0.058 0.000 1.091 33 A CA -0.711 51.351 52.037 0.042 0.000 0.763 33 A CB 1.040 20.164 19.000 0.207 0.000 1.248 33 A HN 1.606 nan 8.150 nan 0.000 0.442 34 A N 1.001 123.847 122.820 0.043 0.000 2.477 34 A HA 0.503 4.823 4.320 0.001 0.000 0.246 34 A C -0.672 176.993 177.584 0.135 0.000 1.078 34 A CA 0.224 52.295 52.037 0.056 0.000 0.770 34 A CB -0.171 18.836 19.000 0.012 0.000 1.011 34 A HN 1.570 nan 8.150 nan 0.000 0.494 35 Y N 2.860 123.165 120.300 0.009 0.000 2.373 35 Y HA 0.490 5.039 4.550 -0.001 0.000 0.336 35 Y C 0.449 176.361 175.900 0.020 0.000 0.979 35 Y CA 0.295 58.416 58.100 0.034 0.000 1.080 35 Y CB 1.349 39.871 38.460 0.104 0.000 1.190 35 Y HN 1.417 nan 8.280 nan 0.000 0.446 36 S N 3.068 118.431 115.700 -0.562 0.000 3.118 36 S HA -0.322 4.149 4.470 0.001 0.000 0.631 36 S C 1.237 175.682 174.600 -0.258 0.000 2.944 36 S CA 1.601 59.478 58.200 -0.538 0.000 3.398 36 S CB -0.837 61.837 63.200 -0.876 0.000 0.312 36 S HN 0.955 nan 8.310 nan 0.000 1.625 37 E N 0.639 120.714 120.200 -0.209 0.000 2.046 37 E HA 0.167 4.517 4.350 0.001 0.000 0.190 37 E C 1.767 178.318 176.600 -0.082 0.000 0.982 37 E CA 1.408 57.738 56.400 -0.117 0.000 0.800 37 E CB -0.017 29.625 29.700 -0.096 0.000 0.756 37 E HN 0.416 nan 8.360 nan 0.000 0.449 38 K N -0.910 119.442 120.400 -0.079 0.000 2.477 38 K HA 0.262 4.583 4.320 0.001 0.000 0.208 38 K C 0.416 177.015 176.600 -0.001 0.000 1.117 38 K CA 0.138 56.405 56.287 -0.033 0.000 1.039 38 K CB 1.690 34.175 32.500 -0.024 0.000 0.937 38 K HN 0.077 nan 8.250 nan 0.000 0.570 39 G N 1.209 110.012 108.800 0.006 0.000 2.568 39 G HA2 0.614 4.575 3.960 0.001 0.000 0.293 39 G HA3 0.614 4.575 3.960 0.001 0.000 0.293 39 G C -0.534 174.456 174.900 0.150 0.000 1.347 39 G CA -0.443 44.739 45.100 0.137 0.000 1.039 39 G HN 0.111 nan 8.290 nan 0.000 0.523 40 L N -3.959 117.380 121.223 0.194 0.000 2.892 40 L HA 0.782 5.123 4.340 0.001 0.000 0.269 40 L C -1.147 175.736 176.870 0.021 0.000 1.058 40 L CA -1.170 53.717 54.840 0.080 0.000 0.923 40 L CB 1.531 43.524 42.059 -0.110 0.000 1.518 40 L HN 0.408 nan 8.230 nan 0.000 0.402 41 V N 0.856 120.739 119.914 -0.052 0.000 2.448 41 V HA 0.503 4.624 4.120 0.001 0.000 0.295 41 V C -0.938 175.062 176.094 -0.157 0.000 1.025 41 V CA -0.299 61.937 62.300 -0.108 0.000 0.859 41 V CB 1.416 33.222 31.823 -0.029 0.000 0.988 41 V HN 0.618 nan 8.190 nan 0.000 0.431 42 Y N 5.592 125.885 120.300 -0.013 0.000 2.309 42 Y HA 0.653 5.203 4.550 0.001 0.000 0.327 42 Y C 0.540 176.424 175.900 -0.027 0.000 1.172 42 Y CA -0.363 57.734 58.100 -0.004 0.000 1.280 42 Y CB 1.112 39.569 38.460 -0.005 0.000 1.234 42 Y HN 0.648 nan 8.280 nan 0.000 0.512 43 M N 0.581 120.284 119.600 0.170 0.000 2.365 43 M HA 0.628 5.108 4.480 0.001 0.000 0.287 43 M C -1.725 174.717 176.300 0.237 0.000 1.154 43 M CA -0.611 54.761 55.300 0.120 0.000 0.941 43 M CB 2.246 34.804 32.600 -0.070 0.000 1.704 43 M HN 0.393 nan 8.290 nan 0.000 0.479 44 S N 2.653 118.492 115.700 0.232 0.000 2.537 44 S HA 0.765 5.236 4.470 0.001 0.000 0.301 44 S C -0.515 174.306 174.600 0.367 0.000 1.092 44 S CA -0.741 57.616 58.200 0.262 0.000 1.048 44 S CB 1.368 64.642 63.200 0.123 0.000 1.053 44 S HN 0.599 nan 8.310 nan 0.000 0.501 45 I N 2.019 122.809 120.570 0.368 0.000 2.321 45 I HA 0.287 4.458 4.170 0.001 0.000 0.291 45 I C 0.505 176.759 176.117 0.229 0.000 0.998 45 I CA -0.359 61.136 61.300 0.326 0.000 1.227 45 I CB 0.118 38.269 38.000 0.252 0.000 1.368 45 I HN 0.867 nan 8.210 nan 0.000 0.466 46 c N 4.445 123.211 118.600 0.278 0.000 4.456 46 c HA -0.018 4.552 4.570 0.001 0.000 0.288 46 c C 0.890 175.033 174.090 0.088 0.000 1.374 46 c CA 0.700 57.127 56.329 0.164 0.000 1.956 46 c CB -2.326 40.228 42.510 0.073 0.000 1.255 46 c HN 1.167 nan 8.230 nan 0.000 0.788 47 G N -0.719 108.117 108.800 0.061 0.000 2.368 47 G HA2 0.543 4.504 3.960 0.001 0.000 0.293 47 G HA3 0.543 4.504 3.960 0.001 0.000 0.293 47 G C -0.874 173.978 174.900 -0.080 0.000 1.467 47 G CA -0.043 45.044 45.100 -0.023 0.000 0.804 47 G HN 0.692 nan 8.290 nan 0.000 0.535 48 E N -0.130 120.012 120.200 -0.096 0.000 2.392 48 E HA 0.262 4.613 4.350 0.001 0.000 0.259 48 E C -0.419 176.146 176.600 -0.057 0.000 1.108 48 E CA -0.637 55.699 56.400 -0.106 0.000 0.916 48 E CB 1.134 30.777 29.700 -0.094 0.000 0.989 48 E HN 0.373 nan 8.360 nan 0.000 0.432 49 N N 1.074 119.742 118.700 -0.053 0.000 2.400 49 N HA -0.041 4.699 4.740 0.001 0.000 0.288 49 N C 0.553 176.017 175.510 -0.076 0.000 1.024 49 N CA -0.258 52.770 53.050 -0.037 0.000 0.894 49 N CB 1.397 39.888 38.487 0.007 0.000 1.173 49 N HN 0.774 nan 8.380 nan 0.000 0.487 50 E N 2.434 122.580 120.200 -0.089 0.000 2.333 50 E HA -0.128 4.223 4.350 0.001 0.000 0.198 50 E C -0.000 176.506 176.600 -0.157 0.000 1.007 50 E CA 0.967 57.304 56.400 -0.105 0.000 0.845 50 E CB -0.029 29.615 29.700 -0.093 0.000 0.766 50 E HN 0.497 nan 8.360 nan 0.000 0.507 51 N N 0.097 118.652 118.700 -0.242 0.000 2.336 51 N HA 0.074 4.814 4.740 0.001 0.000 0.189 51 N C -0.221 175.125 175.510 -0.273 0.000 1.113 51 N CA 0.155 52.963 53.050 -0.403 0.000 0.858 51 N CB 0.354 38.243 38.487 -0.996 0.000 0.970 51 N HN 0.163 nan 8.380 nan 0.000 0.471 52 c N 0.807 119.318 118.600 -0.148 0.000 2.505 52 c HA 0.519 5.089 4.570 0.001 0.000 0.358 52 c C -2.013 172.042 174.090 -0.059 0.000 1.226 52 c CA -1.345 54.941 56.329 -0.072 0.000 1.900 52 c CB 1.692 44.176 42.510 -0.042 0.000 2.306 52 c HN 0.133 nan 8.230 nan 0.000 0.512 53 P HA 0.186 nan 4.420 nan 0.000 0.270 53 P C -2.633 174.642 177.300 -0.043 0.000 1.227 53 P CA -0.593 62.488 63.100 -0.032 0.000 0.788 53 P CB -0.455 31.236 31.700 -0.015 0.000 0.926 54 P HA 0.030 nan 4.420 nan 0.000 0.262 54 P C 0.990 178.260 177.300 -0.050 0.000 1.182 54 P CA 1.448 64.522 63.100 -0.043 0.000 0.761 54 P CB -0.069 31.611 31.700 -0.033 0.000 0.795 55 G N 1.297 110.058 108.800 -0.065 0.000 2.205 55 G HA2 -0.230 3.731 3.960 0.001 0.000 0.261 55 G HA3 -0.230 3.731 3.960 0.001 0.000 0.261 55 G C 0.097 174.926 174.900 -0.118 0.000 0.980 55 G CA -0.023 45.028 45.100 -0.082 0.000 0.632 55 G HN 0.538 nan 8.290 nan 0.000 0.533 56 V N 1.145 120.995 119.914 -0.106 0.000 2.461 56 V HA 0.597 4.718 4.120 0.001 0.000 0.275 56 V C 1.613 177.605 176.094 -0.169 0.000 1.047 56 V CA 0.674 62.900 62.300 -0.124 0.000 0.955 56 V CB 1.334 33.116 31.823 -0.067 0.000 0.988 56 V HN 0.505 nan 8.190 nan 0.000 0.471 57 G N 3.140 111.766 108.800 -0.291 0.000 2.744 57 G HA2 0.484 4.445 3.960 0.001 0.000 0.211 57 G HA3 0.484 4.445 3.960 0.001 0.000 0.211 57 G C 0.369 175.258 174.900 -0.019 0.000 1.146 57 G CA 0.764 45.674 45.100 -0.318 0.000 0.787 57 G HN 0.982 nan 8.290 nan 0.000 0.534 58 A N -0.827 121.992 122.820 -0.002 0.000 2.520 58 A HA 0.644 4.964 4.320 0.001 0.000 0.298 58 A C -0.736 176.802 177.584 -0.076 0.000 1.051 58 A CA -0.156 51.880 52.037 -0.001 0.000 0.690 58 A CB 0.789 19.785 19.000 -0.005 0.000 1.281 58 A HN 1.117 nan 8.150 nan 0.000 0.402 59 c N -0.617 117.931 118.600 -0.087 0.000 3.239 59 c HA 0.830 5.400 4.570 0.001 0.000 0.329 59 c C -0.827 173.186 174.090 -0.127 0.000 1.252 59 c CA -1.291 54.964 56.329 -0.123 0.000 1.323 59 c CB -0.118 42.402 42.510 0.016 0.000 1.663 59 c HN 0.779 nan 8.230 nan 0.000 0.487 60 F N 2.014 121.929 119.950 -0.060 0.000 2.572 60 F HA 0.446 4.972 4.527 -0.001 0.000 0.370 60 F C 1.752 177.587 175.800 0.058 0.000 1.103 60 F CA 1.458 59.400 58.000 -0.097 0.000 1.286 60 F CB 0.556 39.455 39.000 -0.168 0.000 1.105 60 F HN 0.992 nan 8.300 nan 0.000 0.583 61 G N 1.373 110.309 108.800 0.227 0.000 2.402 61 G HA2 -0.243 3.717 3.960 0.001 0.000 0.216 61 G HA3 -0.243 3.717 3.960 0.001 0.000 0.216 61 G C 1.342 176.404 174.900 0.270 0.000 1.162 61 G CA 0.475 45.708 45.100 0.222 0.000 0.777 61 G HN 0.550 nan 8.290 nan 0.000 0.539 62 Q N -0.157 119.760 119.800 0.196 0.000 2.311 62 Q HA 0.042 4.382 4.340 0.001 0.000 0.203 62 Q C 2.571 178.645 176.000 0.123 0.000 0.954 62 Q CA 1.762 57.649 55.803 0.140 0.000 0.885 62 Q CB 0.111 28.910 28.738 0.102 0.000 0.963 62 Q HN 0.626 nan 8.270 nan 0.000 0.471 63 T N -4.688 109.952 114.554 0.144 0.000 2.954 63 T HA 0.227 4.577 4.350 0.001 0.000 0.252 63 T C 0.398 175.173 174.700 0.125 0.000 0.983 63 T CA -0.208 61.961 62.100 0.115 0.000 0.941 63 T CB 0.475 69.398 68.868 0.092 0.000 1.141 63 T HN 0.033 nan 8.240 nan 0.000 0.500 64 R N 0.355 120.953 120.500 0.164 0.000 3.953 64 R HA -0.102 4.238 4.340 0.001 0.000 0.340 64 R C -0.158 176.207 176.300 0.108 0.000 1.195 64 R CA 0.270 56.446 56.100 0.128 0.000 0.929 64 R CB -3.058 27.279 30.300 0.061 0.000 1.402 64 R HN 0.583 nan 8.270 nan 0.000 0.540 65 I N 1.405 122.069 120.570 0.157 0.000 2.618 65 I HA -0.040 4.130 4.170 0.001 0.000 0.284 65 I C 1.362 177.556 176.117 0.128 0.000 1.146 65 I CA 0.405 61.805 61.300 0.167 0.000 1.425 65 I CB 0.757 38.895 38.000 0.229 0.000 1.383 65 I HN 0.070 nan 8.210 nan 0.000 0.562 66 S N 5.427 121.177 115.700 0.083 0.000 2.564 66 S HA 0.213 4.684 4.470 0.001 0.000 0.278 66 S C 0.472 175.061 174.600 -0.019 0.000 1.333 66 S CA -0.758 57.452 58.200 0.016 0.000 1.048 66 S CB 0.895 64.114 63.200 0.031 0.000 0.900 66 S HN 0.494 nan 8.310 nan 0.000 0.505 67 V N 1.535 121.367 119.914 -0.137 0.000 2.988 67 V HA 0.758 4.879 4.120 0.001 0.000 0.356 67 V C 0.486 176.587 176.094 0.011 0.000 1.380 67 V CA 0.161 62.372 62.300 -0.149 0.000 1.184 67 V CB -0.477 31.058 31.823 -0.480 0.000 1.204 67 V HN 1.161 nan 8.190 nan 0.000 0.530 68 G N 0.223 109.048 108.800 0.041 0.000 2.249 68 G HA2 0.177 4.138 3.960 0.001 0.000 0.252 68 G HA3 0.177 4.138 3.960 0.001 0.000 0.252 68 G C -1.089 173.800 174.900 -0.017 0.000 1.697 68 G CA -1.094 44.059 45.100 0.090 0.000 0.916 68 G HN 0.243 nan 8.290 nan 0.000 0.725 69 K N 0.805 121.180 120.400 -0.041 0.000 2.270 69 K HA 0.610 4.930 4.320 0.001 0.000 0.276 69 K C 0.893 177.272 176.600 -0.369 0.000 1.023 69 K CA 0.177 56.374 56.287 -0.149 0.000 0.955 69 K CB 1.565 34.022 32.500 -0.072 0.000 0.975 69 K HN 0.870 nan 8.250 nan 0.000 0.471 70 A N 2.903 125.406 122.820 -0.529 0.000 2.386 70 A HA 0.243 4.564 4.320 0.001 0.000 0.248 70 A C -0.035 177.352 177.584 -0.327 0.000 1.082 70 A CA -0.195 51.336 52.037 -0.844 0.000 0.789 70 A CB -0.021 18.638 19.000 -0.569 0.000 1.025 70 A HN 0.984 nan 8.150 nan 0.000 0.490 71 N N -0.993 117.627 118.700 -0.133 0.000 3.106 71 N HA 0.391 5.132 4.740 0.001 0.000 0.253 71 N C -1.022 174.581 175.510 0.156 0.000 1.506 71 N CA -0.805 52.279 53.050 0.057 0.000 0.876 71 N CB 1.019 39.564 38.487 0.097 0.000 1.452 71 N HN 0.351 nan 8.380 nan 0.000 0.542 72 K N -0.702 119.757 120.400 0.099 0.000 2.506 72 K HA 0.277 4.598 4.320 0.001 0.000 0.204 72 K C -0.430 176.209 176.600 0.066 0.000 1.045 72 K CA -0.287 56.050 56.287 0.083 0.000 1.074 72 K CB 0.751 33.276 32.500 0.041 0.000 0.842 72 K HN 0.293 nan 8.250 nan 0.000 0.514 73 R N 1.908 122.457 120.500 0.082 0.000 2.878 73 R HA 0.101 4.441 4.340 0.001 0.000 0.239 73 R C -0.421 175.914 176.300 0.059 0.000 1.515 73 R CA -0.310 55.828 56.100 0.063 0.000 1.210 73 R CB -0.235 30.105 30.300 0.066 0.000 1.209 73 R HN -0.020 nan 8.270 nan 0.000 0.610 74 L N 2.840 124.088 121.223 0.041 0.000 2.319 74 L HA 0.201 4.542 4.340 0.001 0.000 0.280 74 L C 0.043 176.942 176.870 0.047 0.000 1.099 74 L CA 0.386 55.244 54.840 0.030 0.000 0.828 74 L CB 0.487 42.541 42.059 -0.008 0.000 1.150 74 L HN 0.358 nan 8.230 nan 0.000 0.442 75 R N 3.448 123.981 120.500 0.055 0.000 2.873 75 R HA 0.451 4.791 4.340 0.001 0.000 0.264 75 R C -1.703 174.655 176.300 0.097 0.000 1.026 75 R CA -0.837 55.309 56.100 0.075 0.000 1.002 75 R CB 1.923 32.257 30.300 0.056 0.000 1.174 75 R HN 0.591 nan 8.270 nan 0.000 0.488 76 Y N 0.743 121.035 120.300 -0.014 0.000 2.376 76 Y HA 0.595 5.146 4.550 0.002 0.000 0.340 76 Y C -1.435 174.453 175.900 -0.019 0.000 0.965 76 Y CA -0.655 57.422 58.100 -0.039 0.000 1.078 76 Y CB 1.610 40.060 38.460 -0.017 0.000 1.193 76 Y HN 0.278 nan 8.280 nan 0.000 0.452 77 V N 6.119 125.691 119.914 -0.571 0.000 2.789 77 V HA 0.226 4.347 4.120 0.001 0.000 0.300 77 V C -1.233 174.562 176.094 -0.498 0.000 1.184 77 V CA -0.892 61.181 62.300 -0.380 0.000 0.930 77 V CB 1.768 33.506 31.823 -0.141 0.000 1.041 77 V HN 0.925 nan 8.190 nan 0.000 0.430 78 D N 4.663 124.836 120.400 -0.378 0.000 2.697 78 D HA -0.203 4.437 4.640 0.001 0.000 0.238 78 D C 0.874 176.987 176.300 -0.312 0.000 1.152 78 D CA 1.533 55.389 54.000 -0.240 0.000 0.666 78 D CB -0.426 40.290 40.800 -0.140 0.000 1.037 78 D HN 0.931 nan 8.370 nan 0.000 0.423 79 Q N -3.754 115.737 119.800 -0.514 0.000 2.374 79 Q HA -0.215 4.125 4.340 0.001 0.000 0.218 79 Q C -0.330 175.439 176.000 -0.385 0.000 0.691 79 Q CA 1.341 56.960 55.803 -0.308 0.000 1.340 79 Q CB -1.022 27.675 28.738 -0.068 0.000 1.498 79 Q HN 0.431 nan 8.270 nan 0.000 0.739 80 V N 1.241 120.835 119.914 -0.533 0.000 2.483 80 V HA 0.523 4.643 4.120 0.001 0.000 0.295 80 V C 0.216 176.110 176.094 -0.333 0.000 1.035 80 V CA -0.719 61.382 62.300 -0.332 0.000 0.896 80 V CB 1.574 33.262 31.823 -0.224 0.000 0.986 80 V HN 0.190 nan 8.190 nan 0.000 0.447 81 L N 4.411 125.543 121.223 -0.151 0.000 2.309 81 L HA 0.731 5.071 4.340 0.001 0.000 0.282 81 L C -0.312 176.640 176.870 0.136 0.000 1.036 81 L CA -0.309 54.509 54.840 -0.037 0.000 0.806 81 L CB 1.288 43.289 42.059 -0.096 0.000 1.220 81 L HN 0.649 nan 8.230 nan 0.000 0.429 82 Q N 2.742 122.604 119.800 0.103 0.000 2.309 82 Q HA 0.621 4.961 4.340 0.001 0.000 0.273 82 Q C -1.943 174.112 176.000 0.092 0.000 1.040 82 Q CA -0.614 55.257 55.803 0.114 0.000 0.834 82 Q CB 2.809 31.569 28.738 0.037 0.000 1.345 82 Q HN 0.602 nan 8.270 nan 0.000 0.414 83 L N 2.586 123.851 121.223 0.072 0.000 2.346 83 L HA 0.732 5.073 4.340 0.001 0.000 0.274 83 L C -0.962 175.843 176.870 -0.108 0.000 1.007 83 L CA -1.063 53.764 54.840 -0.023 0.000 0.818 83 L CB 2.205 44.192 42.059 -0.121 0.000 1.284 83 L HN 0.375 nan 8.230 nan 0.000 0.424 84 V N 2.168 122.053 119.914 -0.048 0.000 2.409 84 V HA 0.314 4.434 4.120 0.001 0.000 0.290 84 V C -1.151 175.014 176.094 0.119 0.000 1.017 84 V CA -0.630 61.654 62.300 -0.026 0.000 0.841 84 V CB 1.397 33.228 31.823 0.014 0.000 1.003 84 V HN 0.371 nan 8.190 nan 0.000 0.426 85 Y N 4.124 124.428 120.300 0.006 0.000 2.518 85 Y HA 0.480 5.030 4.550 0.000 0.000 0.344 85 Y C 0.761 176.660 175.900 -0.001 0.000 0.982 85 Y CA -1.294 56.807 58.100 0.001 0.000 1.234 85 Y CB 0.554 39.008 38.460 -0.010 0.000 1.114 85 Y HN 0.557 nan 8.280 nan 0.000 0.515 86 K N 0.689 121.181 120.400 0.153 0.000 2.127 86 K HA 0.182 4.503 4.320 0.001 0.000 0.240 86 K C 0.029 176.669 176.600 0.067 0.000 1.024 86 K CA -0.778 55.561 56.287 0.086 0.000 0.918 86 K CB 0.483 33.021 32.500 0.063 0.000 1.108 86 K HN 0.469 nan 8.250 nan 0.000 0.485 87 D N -0.284 120.148 120.400 0.053 0.000 2.705 87 D HA -0.121 4.519 4.640 0.001 0.000 0.240 87 D C 0.028 176.359 176.300 0.052 0.000 1.137 87 D CA 1.000 55.026 54.000 0.044 0.000 0.677 87 D CB -0.990 39.828 40.800 0.029 0.000 1.049 87 D HN 0.694 nan 8.370 nan 0.000 0.427 88 G N -0.390 108.459 108.800 0.081 0.000 2.516 88 G HA2 0.487 4.448 3.960 0.001 0.000 0.276 88 G HA3 0.487 4.448 3.960 0.001 0.000 0.276 88 G C 0.300 175.274 174.900 0.123 0.000 1.390 88 G CA 0.087 45.252 45.100 0.108 0.000 1.050 88 G HN 0.702 nan 8.290 nan 0.000 0.519 89 S N -0.229 115.581 115.700 0.185 0.000 2.593 89 S HA 0.393 4.864 4.470 0.001 0.000 0.269 89 S C -2.606 172.080 174.600 0.143 0.000 1.334 89 S CA -0.960 57.344 58.200 0.174 0.000 1.015 89 S CB 1.223 64.554 63.200 0.219 0.000 0.912 89 S HN 0.283 nan 8.310 nan 0.000 0.541 90 P HA 0.102 nan 4.420 nan 0.000 0.265 90 P C -0.446 176.799 177.300 -0.091 0.000 1.193 90 P CA -0.371 62.724 63.100 -0.009 0.000 0.765 90 P CB 0.142 31.846 31.700 0.005 0.000 0.823 91 c N 6.891 125.341 118.600 -0.251 0.000 2.464 91 c HA 0.259 4.829 4.570 0.001 0.000 0.370 91 c C -1.010 172.942 174.090 -0.231 0.000 1.267 91 c CA -1.679 54.346 56.329 -0.508 0.000 1.781 91 c CB -0.646 41.515 42.510 -0.583 0.000 2.431 91 c HN 0.554 nan 8.230 nan 0.000 0.556 92 P HA -0.089 nan 4.420 nan 0.000 0.222 92 P C 1.349 178.625 177.300 -0.040 0.000 1.147 92 P CA 1.387 64.465 63.100 -0.038 0.000 0.790 92 P CB 0.068 31.780 31.700 0.019 0.000 0.780 93 S N -2.661 113.004 115.700 -0.058 0.000 2.524 93 S HA 0.133 4.604 4.470 0.001 0.000 0.216 93 S C 0.746 175.324 174.600 -0.038 0.000 0.987 93 S CA 0.183 58.367 58.200 -0.027 0.000 0.909 93 S CB -0.230 62.972 63.200 0.003 0.000 0.781 93 S HN -0.086 nan 8.310 nan 0.000 0.521 94 K N 2.456 122.816 120.400 -0.068 0.000 2.690 94 K HA 0.381 4.702 4.320 0.001 0.000 0.243 94 K C -1.046 175.520 176.600 -0.056 0.000 0.982 94 K CA -0.096 56.158 56.287 -0.055 0.000 0.955 94 K CB 1.779 34.243 32.500 -0.060 0.000 1.185 94 K HN 0.126 nan 8.250 nan 0.000 0.467 95 S N 0.234 115.912 115.700 -0.036 0.000 2.563 95 S HA 0.191 4.662 4.470 0.001 0.000 0.294 95 S C 1.404 175.987 174.600 -0.029 0.000 1.279 95 S CA 1.218 59.400 58.200 -0.029 0.000 1.069 95 S CB 0.353 63.542 63.200 -0.018 0.000 0.828 95 S HN 0.907 nan 8.310 nan 0.000 0.497 96 G N 1.908 110.692 108.800 -0.028 0.000 2.225 96 G HA2 -0.223 3.737 3.960 0.001 0.000 0.254 96 G HA3 -0.223 3.737 3.960 0.001 0.000 0.254 96 G C -0.007 174.875 174.900 -0.029 0.000 0.988 96 G CA 0.062 45.149 45.100 -0.022 0.000 0.625 96 G HN 0.566 nan 8.290 nan 0.000 0.527 97 L N 0.628 121.822 121.223 -0.049 0.000 2.358 97 L HA 0.782 5.123 4.340 0.001 0.000 0.268 97 L C 0.312 177.128 176.870 -0.090 0.000 1.032 97 L CA -0.840 53.963 54.840 -0.061 0.000 0.805 97 L CB 1.965 43.981 42.059 -0.071 0.000 1.253 97 L HN 0.127 nan 8.230 nan 0.000 0.452 98 S N -1.074 114.579 115.700 -0.078 0.000 2.566 98 S HA 0.538 5.008 4.470 0.001 0.000 0.298 98 S C -0.979 173.581 174.600 -0.066 0.000 1.083 98 S CA -0.573 57.584 58.200 -0.072 0.000 0.978 98 S CB 1.376 64.578 63.200 0.003 0.000 1.073 98 S HN 0.184 nan 8.310 nan 0.000 0.491 99 Y N 2.830 123.152 120.300 0.036 0.000 2.578 99 Y HA 0.265 4.818 4.550 0.005 0.000 0.339 99 Y C 1.032 176.932 175.900 0.000 0.000 1.231 99 Y CA 0.291 58.406 58.100 0.025 0.000 1.461 99 Y CB 0.486 38.974 38.460 0.047 0.000 1.323 99 Y HN 0.478 nan 8.280 nan 0.000 0.590 100 K N -0.134 120.369 120.400 0.170 0.000 2.536 100 K HA 0.781 5.101 4.320 0.001 0.000 0.269 100 K C -1.504 175.103 176.600 0.012 0.000 0.965 100 K CA -0.982 55.348 56.287 0.071 0.000 0.860 100 K CB 2.073 34.584 32.500 0.019 0.000 1.423 100 K HN 0.398 nan 8.250 nan 0.000 0.438 101 S N 0.782 116.498 115.700 0.027 0.000 2.532 101 S HA 0.455 4.926 4.470 0.001 0.000 0.299 101 S C -1.000 173.554 174.600 -0.076 0.000 1.105 101 S CA -0.747 57.471 58.200 0.030 0.000 1.018 101 S CB 1.693 64.978 63.200 0.142 0.000 1.021 101 S HN 0.381 nan 8.310 nan 0.000 0.483 102 V N 4.648 124.494 119.914 -0.114 0.000 2.409 102 V HA 0.521 4.642 4.120 0.001 0.000 0.291 102 V C -0.702 175.418 176.094 0.043 0.000 1.020 102 V CA -0.493 61.746 62.300 -0.101 0.000 0.848 102 V CB 1.199 32.922 31.823 -0.166 0.000 0.990 102 V HN 0.782 nan 8.190 nan 0.000 0.430 103 I N 4.247 124.773 120.570 -0.073 0.000 2.411 103 I HA 0.442 4.613 4.170 0.001 0.000 0.284 103 I C -0.089 175.884 176.117 -0.240 0.000 1.012 103 I CA -0.044 61.162 61.300 -0.156 0.000 1.119 103 I CB 1.745 39.564 38.000 -0.302 0.000 1.261 103 I HN 0.532 nan 8.210 nan 0.000 0.448 104 S N 5.954 121.489 115.700 -0.276 0.000 2.449 104 S HA 0.664 5.134 4.470 0.001 0.000 0.310 104 S C -0.668 173.671 174.600 -0.434 0.000 1.096 104 S CA -0.630 57.433 58.200 -0.229 0.000 1.095 104 S CB 0.878 64.024 63.200 -0.089 0.000 1.007 104 S HN 0.258 nan 8.310 nan 0.000 0.474 105 F N 2.097 121.990 119.950 -0.095 0.000 2.427 105 F HA 0.601 5.129 4.527 0.002 0.000 0.346 105 F C 0.349 176.034 175.800 -0.191 0.000 1.120 105 F CA -1.027 56.892 58.000 -0.135 0.000 1.033 105 F CB 1.377 40.257 39.000 -0.199 0.000 1.126 105 F HN 0.452 nan 8.300 nan 0.000 0.462 106 V N -0.042 119.816 119.914 -0.094 0.000 2.914 106 V HA 0.540 4.661 4.120 0.001 0.000 0.314 106 V C -0.094 175.970 176.094 -0.049 0.000 1.084 106 V CA -1.513 60.703 62.300 -0.139 0.000 0.963 106 V CB 1.209 32.876 31.823 -0.260 0.000 1.025 106 V HN 0.997 nan 8.190 nan 0.000 0.432 107 c N 3.904 122.507 118.600 0.004 0.000 2.611 107 c HA 0.411 4.981 4.570 0.001 0.000 0.416 107 c C 0.673 174.834 174.090 0.119 0.000 1.366 107 c CA 0.067 56.441 56.329 0.075 0.000 1.761 107 c CB -0.497 42.065 42.510 0.085 0.000 2.619 107 c HN 1.177 nan 8.230 nan 0.000 0.606 108 R N 6.635 127.221 120.500 0.143 0.000 2.310 108 R HA 0.338 4.679 4.340 0.001 0.000 0.316 108 R C -2.019 174.349 176.300 0.113 0.000 1.004 108 R CA -1.281 54.918 56.100 0.165 0.000 0.900 108 R CB 1.126 31.547 30.300 0.201 0.000 1.152 108 R HN 0.594 nan 8.270 nan 0.000 0.513 109 P HA -0.021 nan 4.420 nan 0.000 0.225 109 P C -0.630 176.706 177.300 0.059 0.000 1.156 109 P CA 0.789 63.931 63.100 0.069 0.000 0.787 109 P CB 0.392 32.126 31.700 0.057 0.000 0.802 116 R N 2.964 123.253 120.500 -0.352 0.000 2.428 116 R HA 0.525 4.866 4.340 0.001 0.000 0.294 116 R C -2.429 173.343 176.300 -0.880 0.000 1.000 116 R CA -1.703 54.050 56.100 -0.578 0.000 0.960 116 R CB 0.847 30.989 30.300 -0.263 0.000 1.076 116 R HN 0.281 nan 8.270 nan 0.000 0.475 117 P HA -0.021 nan 4.420 nan 0.000 0.267 117 P C -0.881 176.253 177.300 -0.277 0.000 1.200 117 P CA 0.516 63.136 63.100 -0.801 0.000 0.772 117 P CB 0.603 31.906 31.700 -0.663 0.000 0.855 118 M N 2.065 121.619 119.600 -0.076 0.000 2.383 118 M HA 0.307 4.787 4.480 0.001 0.000 0.325 118 M C -0.238 176.131 176.300 0.116 0.000 1.092 118 M CA -1.077 54.234 55.300 0.017 0.000 0.961 118 M CB 1.811 34.405 32.600 -0.009 0.000 1.672 118 M HN 0.133 nan 8.290 nan 0.000 0.438 119 L N 5.314 126.561 121.223 0.039 0.000 2.295 119 L HA 0.316 4.656 4.340 0.001 0.000 0.288 119 L C 0.515 177.292 176.870 -0.155 0.000 1.079 119 L CA 0.388 55.068 54.840 -0.266 0.000 0.830 119 L CB 0.059 41.953 42.059 -0.274 0.000 1.200 119 L HN 0.837 nan 8.230 nan 0.000 0.438 120 I N 0.472 120.960 120.570 -0.137 0.000 3.035 120 I HA 0.269 4.439 4.170 0.001 0.000 0.271 120 I C 0.642 176.730 176.117 -0.049 0.000 1.190 120 I CA 0.153 61.416 61.300 -0.061 0.000 1.472 120 I CB 0.128 38.108 38.000 -0.033 0.000 1.116 120 I HN 0.581 nan 8.210 nan 0.000 0.443 121 S N 0.819 116.491 115.700 -0.048 0.000 2.543 121 S HA 0.517 4.988 4.470 0.001 0.000 0.271 121 S C -1.232 173.396 174.600 0.047 0.000 1.148 121 S CA -0.681 57.531 58.200 0.019 0.000 0.914 121 S CB 1.994 65.221 63.200 0.044 0.000 1.096 121 S HN 0.319 nan 8.310 nan 0.000 0.471 122 L N 3.921 125.190 121.223 0.076 0.000 2.283 122 L HA 0.502 4.843 4.340 0.001 0.000 0.281 122 L C -0.638 176.323 176.870 0.152 0.000 1.033 122 L CA -0.532 54.380 54.840 0.119 0.000 0.848 122 L CB 0.702 42.867 42.059 0.176 0.000 1.226 122 L HN 0.696 nan 8.230 nan 0.000 0.429 123 D N 3.483 124.003 120.400 0.199 0.000 2.346 123 D HA 0.026 4.667 4.640 0.001 0.000 0.260 123 D C 0.866 177.248 176.300 0.137 0.000 1.252 123 D CA -0.083 54.034 54.000 0.196 0.000 0.895 123 D CB 0.972 41.974 40.800 0.337 0.000 1.097 123 D HN 0.275 nan 8.370 nan 0.000 0.489 124 K N 2.536 122.997 120.400 0.100 0.000 2.217 124 K HA -0.101 4.219 4.320 0.001 0.000 0.202 124 K C 1.584 178.218 176.600 0.055 0.000 1.051 124 K CA 0.970 57.303 56.287 0.077 0.000 0.952 124 K CB -0.035 32.501 32.500 0.059 0.000 0.736 124 K HN 0.625 nan 8.250 nan 0.000 0.453 125 Q N -0.186 119.648 119.800 0.058 0.000 2.230 125 Q HA -0.049 4.291 4.340 0.001 0.000 0.202 125 Q C 1.159 177.182 176.000 0.038 0.000 0.963 125 Q CA 1.629 57.456 55.803 0.041 0.000 0.866 125 Q CB 0.230 28.994 28.738 0.042 0.000 0.931 125 Q HN 0.466 nan 8.270 nan 0.000 0.452 126 T N -5.295 109.293 114.554 0.056 0.000 3.004 126 T HA 0.119 4.469 4.350 0.001 0.000 0.266 126 T C 0.826 175.539 174.700 0.022 0.000 0.986 126 T CA -0.065 62.061 62.100 0.042 0.000 0.902 126 T CB -0.040 68.872 68.868 0.073 0.000 1.118 126 T HN 0.248 nan 8.240 nan 0.000 0.522 127 c N 2.237 120.860 118.600 0.039 0.000 4.365 127 c HA -0.129 4.442 4.570 0.001 0.000 0.299 127 c C 0.564 174.734 174.090 0.133 0.000 1.409 127 c CA 0.530 56.896 56.329 0.061 0.000 2.007 127 c CB -3.316 39.098 42.510 -0.160 0.000 1.264 127 c HN 0.720 nan 8.230 nan 0.000 0.777 128 T N 1.494 116.076 114.554 0.047 0.000 2.767 128 T HA 0.539 4.890 4.350 0.001 0.000 0.288 128 T C 0.005 174.599 174.700 -0.176 0.000 0.963 128 T CA -0.303 61.709 62.100 -0.147 0.000 1.019 128 T CB 0.893 69.515 68.868 -0.410 0.000 0.923 128 T HN 0.163 nan 8.240 nan 0.000 0.468 129 L N 4.403 125.507 121.223 -0.199 0.000 2.278 129 L HA 0.425 4.765 4.340 0.001 0.000 0.287 129 L C -0.468 176.150 176.870 -0.421 0.000 1.072 129 L CA 0.015 54.686 54.840 -0.282 0.000 0.819 129 L CB -0.208 41.688 42.059 -0.271 0.000 1.176 129 L HN 0.549 nan 8.230 nan 0.000 0.435 130 F N 3.852 123.617 119.950 -0.308 0.000 2.415 130 F HA 0.539 5.065 4.527 -0.002 0.000 0.348 130 F C -0.051 175.518 175.800 -0.385 0.000 1.119 130 F CA -0.234 57.640 58.000 -0.210 0.000 1.069 130 F CB 0.750 39.679 39.000 -0.118 0.000 1.124 130 F HN 0.182 nan 8.300 nan 0.000 0.472 131 F N 1.051 121.035 119.950 0.058 0.000 2.538 131 F HA 0.643 5.171 4.527 0.002 0.000 0.325 131 F C 0.049 175.805 175.800 -0.074 0.000 1.066 131 F CA -0.858 57.122 58.000 -0.034 0.000 0.946 131 F CB 2.166 41.104 39.000 -0.104 0.000 1.199 131 F HN 0.366 nan 8.300 nan 0.000 0.473 132 S N 1.128 116.894 115.700 0.110 0.000 2.542 132 S HA 0.657 5.128 4.470 0.001 0.000 0.293 132 S C -1.980 172.652 174.600 0.053 0.000 1.089 132 S CA -0.628 57.581 58.200 0.015 0.000 0.961 132 S CB 2.192 65.427 63.200 0.058 0.000 1.062 132 S HN 0.704 nan 8.310 nan 0.000 0.483 133 W N 3.608 124.752 121.300 -0.260 0.000 2.802 133 W HA 0.359 5.019 4.660 0.000 0.000 0.331 133 W C -1.493 174.976 176.519 -0.084 0.000 1.021 133 W CA -0.782 56.474 57.345 -0.147 0.000 1.259 133 W CB 0.804 30.091 29.460 -0.287 0.000 1.323 133 W HN 0.868 nan 8.180 nan 0.000 0.432 134 H N 3.997 123.279 119.070 0.353 0.000 2.782 134 H HA 0.315 4.871 4.556 0.000 0.000 0.285 134 H C 0.031 175.550 175.328 0.320 0.000 1.093 134 H CA 0.395 56.590 56.048 0.246 0.000 1.410 134 H CB 1.598 31.440 29.762 0.134 0.000 1.439 134 H HN 0.124 nan 8.280 nan 0.000 0.469 135 T N 3.337 118.057 114.554 0.276 0.000 2.933 135 T HA 0.179 4.530 4.350 0.001 0.000 0.305 135 T C -2.069 172.698 174.700 0.111 0.000 1.092 135 T CA -2.043 60.162 62.100 0.175 0.000 1.008 135 T CB 1.665 70.511 68.868 -0.037 0.000 1.102 135 T HN 0.196 nan 8.240 nan 0.000 0.469 136 P HA 0.042 nan 4.420 nan 0.000 0.221 136 P C 1.399 178.755 177.300 0.094 0.000 1.145 136 P CA 0.801 63.957 63.100 0.093 0.000 0.795 136 P CB 0.007 31.754 31.700 0.079 0.000 0.775 137 L N -1.789 119.465 121.223 0.053 0.000 2.456 137 L HA -0.035 4.305 4.340 0.001 0.000 0.224 137 L C 1.855 178.838 176.870 0.189 0.000 1.148 137 L CA 0.858 55.735 54.840 0.062 0.000 0.825 137 L CB -0.680 41.330 42.059 -0.081 0.000 0.937 137 L HN -0.043 nan 8.230 nan 0.000 0.450 138 A N -1.610 121.294 122.820 0.141 0.000 2.500 138 A HA 0.229 4.549 4.320 0.001 0.000 0.267 138 A C 0.379 178.128 177.584 0.274 0.000 1.290 138 A CA -0.390 51.716 52.037 0.116 0.000 0.928 138 A CB -0.396 18.576 19.000 -0.046 0.000 1.066 138 A HN 0.340 nan 8.150 nan 0.000 0.516 139 c N 0.965 119.766 118.600 0.335 0.000 2.358 139 c HA 0.663 5.233 4.570 0.001 0.000 0.342 139 c C 0.463 174.706 174.090 0.256 0.000 1.234 139 c CA -0.599 55.885 56.329 0.259 0.000 1.969 139 c CB 0.524 43.114 42.510 0.133 0.000 2.346 139 c HN 0.778 nan 8.230 nan 0.000 0.525 140 E N 0.000 120.273 120.200 0.122 0.000 2.725 140 E HA 0.000 4.351 4.350 0.001 0.000 0.291 140 E CA 0.000 56.244 56.400 -0.260 0.000 0.976 140 E CB 0.000 29.440 29.700 -0.433 0.000 0.812 140 E HN 0.000 nan 8.360 nan 0.000 0.440