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 2p7t_1_A DATA FIRST_RESID 1 DATA SEQUENCE QVQLQQPGAE LVKPGASVKL ScKASGYTFT SDWIHWVKQR PGHGLEWIGE DATA SEQUENCE IIPSYGRANY NEKIQKKATL TADKSSSTAF MQLSSLTSED SAVYYcARER DATA SEQUENCE GDGYFAVWGA GTTVTVSSAK TTPPSVYPLA PGSAAQTNSM VTLGCLVKGY DATA SEQUENCE FPEPVTVTWN SGSLSSGVHT FPAVLQSDLY TLSSSVTVPS SSWPSETVTC DATA SEQUENCE NVAHPASSTK VDKKIVPRD 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.991 176.000 -0.016 0.000 1.003 1 Q CA 0.000 55.791 55.803 -0.020 0.000 1.022 1 Q CB 0.000 28.719 28.738 -0.032 0.000 1.108 2 V N 3.067 122.975 119.914 -0.010 0.000 2.506 2 V HA -0.143 3.977 4.120 0.000 0.000 0.296 2 V C 1.634 177.719 176.094 -0.014 0.000 1.004 2 V CA 1.008 63.306 62.300 -0.004 0.000 1.150 2 V CB -0.359 31.462 31.823 -0.002 0.000 0.911 2 V HN 0.714 nan 8.190 nan 0.000 0.476 3 Q N 3.557 123.353 119.800 -0.006 0.000 2.123 3 Q HA 0.022 4.362 4.340 0.000 0.000 0.199 3 Q C -0.303 175.676 176.000 -0.034 0.000 0.966 3 Q CA 0.781 56.572 55.803 -0.019 0.000 0.845 3 Q CB 0.146 28.885 28.738 0.002 0.000 0.907 3 Q HN 0.488 nan 8.270 nan 0.000 0.439 4 L N 1.358 122.566 121.223 -0.025 0.000 2.372 4 L HA 0.284 4.624 4.340 0.000 0.000 0.274 4 L C -0.899 175.953 176.870 -0.031 0.000 0.988 4 L CA 0.018 54.827 54.840 -0.050 0.000 0.833 4 L CB 1.896 43.913 42.059 -0.071 0.000 1.236 4 L HN -0.003 nan 8.230 nan 0.000 0.410 5 Q N 3.713 123.489 119.800 -0.041 0.000 2.340 5 Q HA 0.538 4.878 4.340 0.000 0.000 0.259 5 Q C -0.929 175.060 176.000 -0.019 0.000 0.964 5 Q CA -0.431 55.359 55.803 -0.022 0.000 0.900 5 Q CB 2.145 30.869 28.738 -0.024 0.000 1.228 5 Q HN 0.520 nan 8.270 nan 0.000 0.449 6 Q N 2.345 122.148 119.800 0.005 0.000 2.377 6 Q HA 0.501 4.841 4.340 0.000 0.000 0.271 6 Q C -2.398 173.616 176.000 0.023 0.000 1.077 6 Q CA -2.189 53.630 55.803 0.026 0.000 0.820 6 Q CB 1.673 30.440 28.738 0.050 0.000 1.347 6 Q HN 0.373 nan 8.270 nan 0.000 0.444 7 P HA 0.024 nan 4.420 nan 0.000 0.271 7 P C 0.481 177.779 177.300 -0.004 0.000 1.218 7 P CA 0.021 63.126 63.100 0.008 0.000 0.780 7 P CB 0.636 32.344 31.700 0.014 0.000 0.901 8 G N 0.997 109.780 108.800 -0.028 0.000 2.422 8 G HA2 0.212 4.172 3.960 0.000 0.000 0.218 8 G HA3 0.212 4.172 3.960 0.000 0.000 0.218 8 G C 0.334 175.199 174.900 -0.058 0.000 1.140 8 G CA 0.943 46.016 45.100 -0.045 0.000 0.775 8 G HN 0.806 nan 8.290 nan 0.000 0.545 9 A N -1.332 121.449 122.820 -0.064 0.000 2.610 9 A HA 0.720 5.040 4.320 0.000 0.000 0.291 9 A C -1.735 175.817 177.584 -0.054 0.000 1.086 9 A CA -0.639 51.356 52.037 -0.069 0.000 0.677 9 A CB 1.496 20.424 19.000 -0.118 0.000 1.278 9 A HN -0.014 nan 8.150 nan 0.000 0.414 10 E N 0.199 120.374 120.200 -0.042 0.000 2.311 10 E HA 0.398 4.748 4.350 0.000 0.000 0.281 10 E C -1.987 174.601 176.600 -0.020 0.000 0.905 10 E CA -0.536 55.846 56.400 -0.029 0.000 0.778 10 E CB 2.109 31.797 29.700 -0.020 0.000 1.240 10 E HN 0.570 nan 8.360 nan 0.000 0.410 11 L N 3.061 124.279 121.223 -0.008 0.000 2.282 11 L HA 0.511 4.851 4.340 0.000 0.000 0.288 11 L C -1.210 175.682 176.870 0.037 0.000 1.033 11 L CA -0.614 54.241 54.840 0.025 0.000 0.807 11 L CB 1.441 43.536 42.059 0.061 0.000 1.209 11 L HN 0.280 nan 8.230 nan 0.000 0.423 12 V N 4.907 124.851 119.914 0.049 0.000 2.638 12 V HA 0.455 4.575 4.120 0.000 0.000 0.306 12 V C -0.223 175.904 176.094 0.055 0.000 1.052 12 V CA -1.044 61.278 62.300 0.036 0.000 0.885 12 V CB 1.859 33.690 31.823 0.013 0.000 0.999 12 V HN 0.656 nan 8.190 nan 0.000 0.424 13 K N 5.335 125.761 120.400 0.044 0.000 2.270 13 K HA 0.340 4.660 4.320 0.000 0.000 0.276 13 K C -2.434 174.185 176.600 0.032 0.000 1.023 13 K CA -1.495 54.819 56.287 0.045 0.000 0.955 13 K CB 0.810 33.330 32.500 0.033 0.000 0.975 13 K HN 0.422 nan 8.250 nan 0.000 0.471 14 P HA -0.146 nan 4.420 nan 0.000 0.262 14 P C 0.624 177.933 177.300 0.014 0.000 1.182 14 P CA 0.915 64.032 63.100 0.027 0.000 0.761 14 P CB 0.662 32.380 31.700 0.029 0.000 0.795 15 G N 1.677 110.482 108.800 0.008 0.000 2.299 15 G HA2 -0.211 3.749 3.960 0.000 0.000 0.237 15 G HA3 -0.211 3.749 3.960 0.000 0.000 0.237 15 G C 0.458 175.352 174.900 -0.009 0.000 1.027 15 G CA 0.238 45.337 45.100 -0.001 0.000 0.619 15 G HN 0.882 nan 8.290 nan 0.000 0.513 16 A N 0.021 122.837 122.820 -0.006 0.000 2.267 16 A HA 0.862 5.182 4.320 0.000 0.000 0.271 16 A C 0.839 178.406 177.584 -0.027 0.000 1.131 16 A CA 1.145 53.173 52.037 -0.015 0.000 0.818 16 A CB 0.584 19.579 19.000 -0.008 0.000 1.118 16 A HN 2.075 nan 8.150 nan 0.000 0.501 17 S N -2.039 113.638 115.700 -0.039 0.000 2.632 17 S HA 0.741 5.211 4.470 0.000 0.000 0.289 17 S C -0.882 173.679 174.600 -0.065 0.000 1.115 17 S CA -0.334 57.830 58.200 -0.059 0.000 0.889 17 S CB 1.284 64.443 63.200 -0.068 0.000 1.116 17 S HN 1.901 nan 8.310 nan 0.000 0.486 18 V N 0.318 120.178 119.914 -0.092 0.000 3.049 18 V HA 0.726 4.846 4.120 0.000 0.000 0.309 18 V C -1.662 174.360 176.094 -0.119 0.000 1.148 18 V CA -0.817 61.428 62.300 -0.091 0.000 0.990 18 V CB 2.215 33.985 31.823 -0.087 0.000 1.039 18 V HN 1.096 nan 8.190 nan 0.000 0.430 19 K N 5.304 125.651 120.400 -0.089 0.000 2.449 19 K HA 0.589 4.909 4.320 0.000 0.000 0.257 19 K C -1.280 175.306 176.600 -0.023 0.000 0.989 19 K CA -0.575 55.666 56.287 -0.078 0.000 0.916 19 K CB 1.071 33.535 32.500 -0.060 0.000 1.136 19 K HN 0.699 nan 8.250 nan 0.000 0.439 20 L N 2.802 123.972 121.223 -0.089 0.000 2.375 20 L HA 0.354 4.694 4.340 0.000 0.000 0.271 20 L C 0.423 177.363 176.870 0.118 0.000 1.107 20 L CA -0.547 54.285 54.840 -0.014 0.000 0.806 20 L CB 1.503 43.507 42.059 -0.092 0.000 1.146 20 L HN 0.682 nan 8.230 nan 0.000 0.447 21 S N 0.610 116.415 115.700 0.175 0.000 2.607 21 S HA 0.627 5.097 4.470 0.000 0.000 0.303 21 S C -0.761 173.907 174.600 0.112 0.000 1.086 21 S CA -0.815 57.429 58.200 0.074 0.000 0.995 21 S CB 2.020 65.243 63.200 0.038 0.000 1.084 21 S HN 0.733 nan 8.310 nan 0.000 0.507 22 c N 2.513 121.078 118.600 -0.059 0.000 3.027 22 c HA 0.504 5.074 4.570 0.000 0.000 0.350 22 c C -0.894 173.095 174.090 -0.168 0.000 1.042 22 c CA -0.562 55.713 56.329 -0.091 0.000 1.350 22 c CB -0.661 41.740 42.510 -0.180 0.000 1.809 22 c HN 0.995 nan 8.230 nan 0.000 0.513 23 K N 3.900 124.223 120.400 -0.128 0.000 2.276 23 K HA 0.617 4.937 4.320 0.000 0.000 0.285 23 K C 0.205 176.747 176.600 -0.097 0.000 1.062 23 K CA 0.144 56.361 56.287 -0.117 0.000 0.918 23 K CB 1.395 33.849 32.500 -0.077 0.000 1.055 23 K HN 0.761 nan 8.250 nan 0.000 0.477 24 A N 2.188 124.949 122.820 -0.100 0.000 2.312 24 A HA 0.614 4.934 4.320 0.000 0.000 0.328 24 A C -0.145 177.391 177.584 -0.080 0.000 1.158 24 A CA -0.481 51.503 52.037 -0.088 0.000 0.821 24 A CB 0.937 19.882 19.000 -0.093 0.000 1.170 24 A HN 0.758 nan 8.150 nan 0.000 0.490 25 S N 0.478 116.131 115.700 -0.078 0.000 2.851 25 S HA 0.938 5.408 4.470 0.000 0.000 0.313 25 S C 0.359 174.894 174.600 -0.109 0.000 1.163 25 S CA 0.101 58.248 58.200 -0.090 0.000 0.850 25 S CB 0.746 63.900 63.200 -0.078 0.000 1.245 25 S HN 2.755 nan 8.310 nan 0.000 0.558 26 G N -0.250 108.459 108.800 -0.152 0.000 2.693 26 G HA2 -0.148 3.812 3.960 0.000 0.000 0.226 26 G HA3 -0.148 3.812 3.960 0.000 0.000 0.226 26 G C -0.833 173.916 174.900 -0.252 0.000 1.354 26 G CA -0.398 44.573 45.100 -0.216 0.000 0.873 26 G HN 1.016 nan 8.290 nan 0.000 0.562 27 Y N 1.330 121.528 120.300 -0.170 0.000 2.610 27 Y HA 0.408 4.958 4.550 0.000 0.000 0.332 27 Y C 1.502 177.054 175.900 -0.580 0.000 1.201 27 Y CA 0.952 58.825 58.100 -0.378 0.000 1.465 27 Y CB 0.919 39.172 38.460 -0.346 0.000 1.283 27 Y HN 0.774 nan 8.280 nan 0.000 0.563 28 T N 1.181 115.406 114.554 -0.549 0.000 2.848 28 T HA 0.717 5.067 4.350 0.000 0.000 0.285 28 T C -0.992 173.337 174.700 -0.618 0.000 0.995 28 T CA -0.849 60.965 62.100 -0.477 0.000 0.970 28 T CB 0.861 69.605 68.868 -0.207 0.000 0.976 28 T HN 0.270 nan 8.240 nan 0.000 0.441 29 F N 0.346 120.321 119.950 0.042 0.000 2.611 29 F HA 0.620 5.147 4.527 0.000 0.000 0.324 29 F C 1.875 177.676 175.800 0.000 0.000 1.061 29 F CA -1.500 56.514 58.000 0.022 0.000 0.954 29 F CB 1.558 40.569 39.000 0.018 0.000 1.301 29 F HN 0.617 nan 8.300 nan 0.000 0.482 30 T N -0.941 113.739 114.554 0.210 0.000 3.007 30 T HA -0.103 4.247 4.350 0.000 0.000 0.270 30 T C 1.517 176.252 174.700 0.058 0.000 1.107 30 T CA 1.766 63.920 62.100 0.090 0.000 1.118 30 T CB -0.397 68.517 68.868 0.075 0.000 0.889 30 T HN 0.557 nan 8.240 nan 0.000 0.506 31 S N 0.033 115.810 115.700 0.129 0.000 2.575 31 S HA 0.165 4.635 4.470 0.000 0.000 0.215 31 S C 0.077 174.796 174.600 0.198 0.000 0.966 31 S CA -0.619 57.668 58.200 0.145 0.000 0.911 31 S CB -0.043 63.236 63.200 0.132 0.000 0.780 31 S HN 0.364 nan 8.310 nan 0.000 0.514 32 D N 1.619 122.096 120.400 0.128 0.000 2.345 32 D HA 0.317 4.957 4.640 0.000 0.000 0.247 32 D C -0.981 175.320 176.300 0.002 0.000 1.108 32 D CA 0.198 54.283 54.000 0.142 0.000 0.894 32 D CB 0.471 41.324 40.800 0.087 0.000 1.203 32 D HN 0.399 nan 8.370 nan 0.000 0.430 33 W N 1.495 122.842 121.300 0.080 0.000 2.702 33 W HA 0.409 5.069 4.660 0.000 0.000 0.331 33 W C -0.441 176.122 176.519 0.073 0.000 1.049 33 W CA -0.734 56.648 57.345 0.063 0.000 1.230 33 W CB 1.168 30.684 29.460 0.095 0.000 1.408 33 W HN 0.056 nan 8.180 nan 0.000 0.492 34 I N 4.038 124.700 120.570 0.154 0.000 2.339 34 I HA 0.237 4.407 4.170 0.000 0.000 0.290 34 I C 0.198 176.290 176.117 -0.043 0.000 0.994 34 I CA -0.972 60.346 61.300 0.029 0.000 1.191 34 I CB 0.498 38.467 38.000 -0.051 0.000 1.343 34 I HN 0.444 nan 8.210 nan 0.000 0.458 35 H N 4.420 123.387 119.070 -0.170 0.000 2.533 35 H HA 0.349 4.905 4.556 0.000 0.000 0.343 35 H C -1.320 173.699 175.328 -0.515 0.000 1.160 35 H CA -0.420 55.534 56.048 -0.156 0.000 1.218 35 H CB 2.039 31.719 29.762 -0.137 0.000 1.566 35 H HN 0.469 nan 8.280 nan 0.000 0.522 36 W N 1.244 122.467 121.300 -0.128 0.000 2.600 36 W HA 0.448 5.108 4.660 0.000 0.000 0.325 36 W C -0.919 175.546 176.519 -0.091 0.000 1.034 36 W CA -0.479 56.810 57.345 -0.092 0.000 1.226 36 W CB 1.570 30.982 29.460 -0.079 0.000 1.379 36 W HN 0.144 nan 8.180 nan 0.000 0.466 37 V N 3.471 123.531 119.914 0.244 0.000 2.588 37 V HA 0.430 4.550 4.120 0.000 0.000 0.304 37 V C -0.296 175.994 176.094 0.326 0.000 1.042 37 V CA -1.527 60.944 62.300 0.285 0.000 0.877 37 V CB 1.718 33.759 31.823 0.363 0.000 0.996 37 V HN 0.421 nan 8.190 nan 0.000 0.425 38 K N 3.764 124.285 120.400 0.203 0.000 2.159 38 K HA 0.651 4.971 4.320 0.000 0.000 0.266 38 K C -0.828 175.778 176.600 0.010 0.000 0.975 38 K CA -0.552 55.706 56.287 -0.048 0.000 0.865 38 K CB 1.557 34.013 32.500 -0.074 0.000 1.087 38 K HN 0.782 nan 8.250 nan 0.000 0.446 39 Q N 4.290 124.031 119.800 -0.099 0.000 2.295 39 Q HA 0.254 4.594 4.340 0.000 0.000 0.259 39 Q C -1.332 174.627 176.000 -0.068 0.000 0.966 39 Q CA -0.705 55.108 55.803 0.016 0.000 0.763 39 Q CB 1.347 30.183 28.738 0.162 0.000 1.283 39 Q HN 0.584 nan 8.270 nan 0.000 0.445 40 R N 3.496 123.980 120.500 -0.026 0.000 2.531 40 R HA 0.386 4.726 4.340 0.000 0.000 0.273 40 R C -2.162 174.082 176.300 -0.094 0.000 1.070 40 R CA -1.686 54.365 56.100 -0.082 0.000 1.112 40 R CB 0.496 30.741 30.300 -0.092 0.000 1.049 40 R HN 0.503 nan 8.270 nan 0.000 0.508 41 P HA -0.117 nan 4.420 nan 0.000 0.262 41 P C 0.468 177.691 177.300 -0.128 0.000 1.182 41 P CA 0.848 63.895 63.100 -0.089 0.000 0.761 41 P CB 0.588 32.245 31.700 -0.070 0.000 0.795 42 G N 1.569 110.356 108.800 -0.022 0.000 2.212 42 G HA2 -0.232 3.728 3.960 0.000 0.000 0.266 42 G HA3 -0.232 3.728 3.960 0.000 0.000 0.266 42 G C 0.194 175.223 174.900 0.216 0.000 0.978 42 G CA 0.266 45.395 45.100 0.049 0.000 0.632 42 G HN 0.761 nan 8.290 nan 0.000 0.537 43 H N -0.391 118.695 119.070 0.025 0.000 2.810 43 H HA 0.563 5.119 4.556 0.000 0.000 0.316 43 H C 1.219 176.568 175.328 0.036 0.000 1.426 43 H CA -0.943 55.123 56.048 0.030 0.000 1.413 43 H CB 1.253 31.034 29.762 0.032 0.000 1.874 43 H HN 0.302 nan 8.280 nan 0.000 0.737 44 G N -0.043 108.855 108.800 0.164 0.000 2.508 44 G HA2 0.355 4.315 3.960 0.000 0.000 0.278 44 G HA3 0.355 4.315 3.960 0.000 0.000 0.278 44 G C -0.617 174.362 174.900 0.131 0.000 1.389 44 G CA -0.671 44.494 45.100 0.109 0.000 1.050 44 G HN 0.329 nan 8.290 nan 0.000 0.522 45 L N 0.071 121.374 121.223 0.134 0.000 2.276 45 L HA 0.423 4.763 4.340 0.000 0.000 0.286 45 L C 0.161 177.163 176.870 0.220 0.000 1.061 45 L CA -0.277 54.677 54.840 0.190 0.000 0.807 45 L CB 1.465 43.650 42.059 0.210 0.000 1.177 45 L HN 0.557 nan 8.230 nan 0.000 0.429 46 E N 2.845 123.186 120.200 0.235 0.000 2.191 46 E HA 0.141 4.491 4.350 0.000 0.000 0.263 46 E C -1.463 175.329 176.600 0.321 0.000 0.881 46 E CA -0.828 55.723 56.400 0.252 0.000 0.757 46 E CB 1.256 31.068 29.700 0.187 0.000 1.147 46 E HN 0.485 nan 8.360 nan 0.000 0.414 47 W N 7.108 128.524 121.300 0.194 0.000 2.303 47 W HA 0.111 4.771 4.660 0.000 0.000 0.318 47 W C -0.033 176.616 176.519 0.218 0.000 1.362 47 W CA -0.256 57.217 57.345 0.214 0.000 1.234 47 W CB 0.526 30.119 29.460 0.221 0.000 1.248 47 W HN 0.616 nan 8.180 nan 0.000 0.546 48 I N 4.481 124.785 120.570 -0.443 0.000 2.947 48 I HA 0.386 4.556 4.170 0.000 0.000 0.263 48 I C 1.300 176.928 176.117 -0.815 0.000 1.130 48 I CA 1.065 62.144 61.300 -0.368 0.000 1.448 48 I CB -1.202 36.767 38.000 -0.051 0.000 1.222 48 I HN 0.552 nan 8.210 nan 0.000 0.453 49 G N 0.980 108.984 108.800 -1.328 0.000 2.349 49 G HA2 0.459 4.419 3.960 0.000 0.000 0.294 49 G HA3 0.459 4.419 3.960 0.000 0.000 0.294 49 G C -1.614 172.947 174.900 -0.564 0.000 1.380 49 G CA -0.473 43.926 45.100 -1.168 0.000 0.811 49 G HN 0.211 nan 8.290 nan 0.000 0.519 50 E N -1.252 118.820 120.200 -0.213 0.000 2.433 50 E HA 0.760 5.110 4.350 0.000 0.000 0.278 50 E C -1.664 174.977 176.600 0.068 0.000 0.976 50 E CA -1.035 55.346 56.400 -0.033 0.000 0.793 50 E CB 2.949 32.646 29.700 -0.005 0.000 1.311 50 E HN 0.740 nan 8.360 nan 0.000 0.460 51 I N 1.940 122.593 120.570 0.139 0.000 2.752 51 I HA 0.424 4.594 4.170 0.000 0.000 0.295 51 I C -1.677 174.342 176.117 -0.163 0.000 1.219 51 I CA -1.031 60.296 61.300 0.046 0.000 1.030 51 I CB 2.038 40.060 38.000 0.036 0.000 1.259 51 I HN 0.871 nan 8.210 nan 0.000 0.423 52 I N 9.199 129.437 120.570 -0.553 0.000 2.337 52 I HA 0.380 4.550 4.170 0.000 0.000 0.285 52 I C -1.861 174.020 176.117 -0.393 0.000 1.041 52 I CA -2.175 58.561 61.300 -0.941 0.000 1.199 52 I CB 1.624 38.556 38.000 -1.779 0.000 1.370 52 I HN 0.369 nan 8.210 nan 0.000 0.470 53 P HA -0.215 nan 4.420 nan 0.000 0.215 53 P C 1.661 178.905 177.300 -0.093 0.000 1.157 53 P CA 1.713 64.742 63.100 -0.118 0.000 0.874 53 P CB 0.123 31.773 31.700 -0.084 0.000 0.790 54 S N -3.066 112.574 115.700 -0.101 0.000 2.493 54 S HA -0.198 4.272 4.470 0.000 0.000 0.243 54 S C 1.671 176.289 174.600 0.029 0.000 0.991 54 S CA 1.056 59.236 58.200 -0.034 0.000 0.957 54 S CB -1.064 62.124 63.200 -0.021 0.000 0.756 54 S HN 0.209 nan 8.310 nan 0.000 0.521 55 Y N 0.194 120.404 120.300 -0.151 0.000 2.435 55 Y HA 0.422 4.972 4.550 0.000 0.000 0.270 55 Y C 1.611 177.457 175.900 -0.089 0.000 1.093 55 Y CA 0.263 58.298 58.100 -0.109 0.000 1.226 55 Y CB 0.631 39.019 38.460 -0.120 0.000 1.289 55 Y HN 0.310 nan 8.280 nan 0.000 0.529 56 G N 1.602 110.376 108.800 -0.043 0.000 2.176 56 G HA2 -0.331 3.629 3.960 0.000 0.000 0.253 56 G HA3 -0.331 3.629 3.960 0.000 0.000 0.253 56 G C 0.459 175.373 174.900 0.023 0.000 0.979 56 G CA 0.247 45.317 45.100 -0.050 0.000 0.641 56 G HN 0.411 nan 8.290 nan 0.000 0.530 57 R N 0.662 121.235 120.500 0.123 0.000 2.490 57 R HA 0.634 4.974 4.340 0.000 0.000 0.280 57 R C 0.143 176.507 176.300 0.108 0.000 1.077 57 R CA 0.450 56.653 56.100 0.171 0.000 1.065 57 R CB 0.531 31.002 30.300 0.284 0.000 1.003 57 R HN 0.732 nan 8.270 nan 0.000 0.470 58 A N 4.226 127.116 122.820 0.116 0.000 2.386 58 A HA 0.508 4.828 4.320 0.000 0.000 0.311 58 A C -1.379 176.182 177.584 -0.038 0.000 1.068 58 A CA -0.994 51.045 52.037 0.005 0.000 0.743 58 A CB 1.495 20.448 19.000 -0.077 0.000 1.258 58 A HN 0.829 nan 8.150 nan 0.000 0.429 59 N N 0.253 118.852 118.700 -0.168 0.000 2.272 59 N HA 0.646 5.386 4.740 0.000 0.000 0.305 59 N C -1.758 173.534 175.510 -0.363 0.000 1.103 59 N CA -0.038 52.984 53.050 -0.047 0.000 0.791 59 N CB 1.628 40.231 38.487 0.193 0.000 1.356 59 N HN 0.577 nan 8.380 nan 0.000 0.486 60 Y N -0.514 119.881 120.300 0.158 0.000 2.536 60 Y HA 0.295 4.845 4.550 0.000 0.000 0.347 60 Y C 0.597 176.613 175.900 0.193 0.000 1.000 60 Y CA -1.113 57.015 58.100 0.047 0.000 1.051 60 Y CB 1.057 39.522 38.460 0.008 0.000 1.259 60 Y HN 0.393 nan 8.280 nan 0.000 0.468 61 N N 2.059 120.926 118.700 0.278 0.000 2.438 61 N HA -0.040 4.700 4.740 0.000 0.000 0.267 61 N C 0.197 175.873 175.510 0.276 0.000 1.222 61 N CA 0.108 53.405 53.050 0.411 0.000 0.930 61 N CB 0.847 39.541 38.487 0.345 0.000 1.083 61 N HN 0.703 nan 8.380 nan 0.000 0.476 62 E N 2.809 123.159 120.200 0.250 0.000 2.481 62 E HA -0.021 4.330 4.350 0.000 0.000 0.195 62 E C 0.782 177.462 176.600 0.133 0.000 1.047 62 E CA 0.803 57.305 56.400 0.169 0.000 0.867 62 E CB 0.036 29.823 29.700 0.146 0.000 0.858 62 E HN 0.398 nan 8.360 nan 0.000 0.513 63 K N 0.542 121.032 120.400 0.149 0.000 2.439 63 K HA 0.183 4.503 4.320 0.000 0.000 0.197 63 K C 0.745 177.409 176.600 0.106 0.000 1.041 63 K CA 0.382 56.741 56.287 0.119 0.000 0.970 63 K CB -0.121 32.457 32.500 0.130 0.000 0.773 63 K HN 0.474 nan 8.250 nan 0.000 0.479 64 I N -3.101 117.537 120.570 0.113 0.000 3.108 64 I HA 0.365 4.535 4.170 0.000 0.000 0.312 64 I C -1.206 174.953 176.117 0.070 0.000 1.095 64 I CA -1.612 59.743 61.300 0.093 0.000 1.000 64 I CB 1.632 39.697 38.000 0.108 0.000 1.229 64 I HN -0.300 nan 8.210 nan 0.000 0.454 65 Q N 2.298 122.131 119.800 0.054 0.000 2.274 65 Q HA 0.142 4.482 4.340 0.000 0.000 0.280 65 Q C -0.494 175.513 176.000 0.013 0.000 1.047 65 Q CA 0.258 56.078 55.803 0.028 0.000 0.907 65 Q CB 0.302 29.056 28.738 0.026 0.000 1.171 65 Q HN 0.421 nan 8.270 nan 0.000 0.381 66 K N 3.095 123.480 120.400 -0.024 0.000 2.228 66 K HA 0.015 4.335 4.320 0.000 0.000 0.284 66 K C 0.026 176.568 176.600 -0.097 0.000 1.088 66 K CA -0.068 56.170 56.287 -0.082 0.000 0.941 66 K CB 0.315 32.713 32.500 -0.170 0.000 1.158 66 K HN 0.359 nan 8.250 nan 0.000 0.438 67 K N 1.546 121.905 120.400 -0.068 0.000 2.354 67 K HA 0.142 4.462 4.320 0.000 0.000 0.194 67 K C 0.170 176.700 176.600 -0.117 0.000 1.038 67 K CA 0.093 56.336 56.287 -0.074 0.000 1.052 67 K CB 1.041 33.522 32.500 -0.031 0.000 0.861 67 K HN 0.563 nan 8.250 nan 0.000 0.535 68 A N 0.771 123.517 122.820 -0.123 0.000 2.311 68 A HA 0.660 4.980 4.320 0.000 0.000 0.334 68 A C -0.617 176.887 177.584 -0.133 0.000 1.139 68 A CA -0.269 51.690 52.037 -0.131 0.000 0.830 68 A CB 1.117 20.061 19.000 -0.094 0.000 1.234 68 A HN 0.011 nan 8.150 nan 0.000 0.483 69 T N 2.049 116.555 114.554 -0.080 0.000 3.031 69 T HA 0.468 4.818 4.350 0.000 0.000 0.305 69 T C -0.717 173.998 174.700 0.026 0.000 0.985 69 T CA -0.177 61.922 62.100 -0.002 0.000 1.008 69 T CB 0.367 69.190 68.868 -0.076 0.000 1.005 69 T HN 0.483 nan 8.240 nan 0.000 0.444 70 L N 3.655 124.972 121.223 0.156 0.000 2.325 70 L HA 0.816 5.156 4.340 0.000 0.000 0.279 70 L C 0.783 177.700 176.870 0.078 0.000 1.054 70 L CA -0.741 54.116 54.840 0.028 0.000 0.804 70 L CB 1.394 43.442 42.059 -0.018 0.000 1.200 70 L HN 0.741 nan 8.230 nan 0.000 0.436 71 T N -0.555 114.065 114.554 0.110 0.000 2.841 71 T HA 0.888 5.238 4.350 0.000 0.000 0.296 71 T C -0.947 173.892 174.700 0.231 0.000 1.166 71 T CA -0.822 61.360 62.100 0.136 0.000 1.007 71 T CB 2.313 71.238 68.868 0.095 0.000 1.253 71 T HN 0.806 nan 8.240 nan 0.000 0.511 72 A N 0.700 123.639 122.820 0.198 0.000 2.547 72 A HA 0.669 4.989 4.320 0.000 0.000 0.297 72 A C -1.638 176.053 177.584 0.178 0.000 1.056 72 A CA -0.703 51.450 52.037 0.194 0.000 0.688 72 A CB 1.761 20.806 19.000 0.074 0.000 1.282 72 A HN 0.898 nan 8.150 nan 0.000 0.400 73 D N 1.903 122.438 120.400 0.225 0.000 2.441 73 D HA 0.268 4.908 4.640 0.000 0.000 0.231 73 D C 0.663 177.009 176.300 0.076 0.000 1.073 73 D CA -0.371 53.730 54.000 0.168 0.000 0.850 73 D CB 1.716 42.683 40.800 0.278 0.000 1.062 73 D HN 0.458 nan 8.370 nan 0.000 0.524 74 K N 2.067 122.488 120.400 0.035 0.000 2.057 74 K HA -0.167 4.153 4.320 0.000 0.000 0.207 74 K C 1.865 178.469 176.600 0.007 0.000 1.049 74 K CA 2.020 58.312 56.287 0.008 0.000 0.931 74 K CB -0.280 32.217 32.500 -0.005 0.000 0.714 74 K HN 0.378 nan 8.250 nan 0.000 0.440 75 S N -0.470 115.239 115.700 0.015 0.000 2.383 75 S HA -0.158 4.312 4.470 0.000 0.000 0.229 75 S C 1.848 176.455 174.600 0.013 0.000 1.030 75 S CA 1.470 59.676 58.200 0.011 0.000 1.002 75 S CB -0.703 62.505 63.200 0.013 0.000 0.829 75 S HN 0.391 nan 8.310 nan 0.000 0.467 76 S N -0.060 115.658 115.700 0.030 0.000 2.577 76 S HA 0.360 4.830 4.470 0.000 0.000 0.219 76 S C 0.522 175.120 174.600 -0.003 0.000 0.962 76 S CA 0.144 58.360 58.200 0.026 0.000 0.921 76 S CB -0.395 62.846 63.200 0.068 0.000 0.789 76 S HN 0.421 nan 8.310 nan 0.000 0.497 77 S N 1.228 116.920 115.700 -0.013 0.000 3.559 77 S HA -0.126 4.344 4.470 0.000 0.000 0.369 77 S C -0.094 174.458 174.600 -0.080 0.000 0.987 77 S CA 1.000 59.174 58.200 -0.044 0.000 1.187 77 S CB -2.041 61.126 63.200 -0.055 0.000 0.914 77 S HN 0.793 nan 8.310 nan 0.000 0.480 78 T N 1.388 115.884 114.554 -0.096 0.000 2.848 78 T HA 0.702 5.052 4.350 0.000 0.000 0.285 78 T C 0.001 174.463 174.700 -0.397 0.000 0.995 78 T CA 0.007 61.937 62.100 -0.283 0.000 0.970 78 T CB 1.887 70.524 68.868 -0.385 0.000 0.976 78 T HN 0.518 nan 8.240 nan 0.000 0.441 79 A N 2.974 125.566 122.820 -0.380 0.000 2.312 79 A HA 0.887 5.207 4.320 0.000 0.000 0.326 79 A C -1.079 176.349 177.584 -0.259 0.000 1.172 79 A CA -0.565 51.389 52.037 -0.139 0.000 0.821 79 A CB 0.310 19.367 19.000 0.095 0.000 1.166 79 A HN 0.707 nan 8.150 nan 0.000 0.493 80 F N 0.566 120.621 119.950 0.175 0.000 2.563 80 F HA 0.676 5.203 4.527 0.000 0.000 0.316 80 F C 0.064 175.692 175.800 -0.285 0.000 1.076 80 F CA -0.590 57.414 58.000 0.006 0.000 0.921 80 F CB 2.408 41.383 39.000 -0.043 0.000 1.209 80 F HN 0.526 nan 8.300 nan 0.000 0.462 81 M N 3.025 122.365 119.600 -0.434 0.000 2.106 81 M HA 0.406 4.886 4.480 0.000 0.000 0.288 81 M C -1.477 174.568 176.300 -0.426 0.000 0.941 81 M CA -0.736 54.124 55.300 -0.734 0.000 0.934 81 M CB 1.409 33.029 32.600 -1.633 0.000 1.551 81 M HN 0.668 nan 8.290 nan 0.000 0.437 82 Q N 4.602 124.241 119.800 -0.268 0.000 2.322 82 Q HA 0.533 4.873 4.340 0.000 0.000 0.256 82 Q C -1.923 173.945 176.000 -0.220 0.000 0.960 82 Q CA 0.067 55.748 55.803 -0.204 0.000 0.934 82 Q CB 0.904 29.557 28.738 -0.143 0.000 1.200 82 Q HN 0.838 nan 8.270 nan 0.000 0.435 83 L N 3.307 124.393 121.223 -0.229 0.000 2.287 83 L HA 0.574 4.914 4.340 0.000 0.000 0.287 83 L C -0.293 176.492 176.870 -0.141 0.000 1.022 83 L CA -0.701 54.013 54.840 -0.211 0.000 0.814 83 L CB 1.574 43.460 42.059 -0.288 0.000 1.217 83 L HN 0.751 nan 8.230 nan 0.000 0.420 84 S N 0.355 115.989 115.700 -0.111 0.000 2.568 84 S HA 0.509 4.979 4.470 0.000 0.000 0.302 84 S C 0.107 174.673 174.600 -0.057 0.000 1.082 84 S CA -0.721 57.430 58.200 -0.081 0.000 1.009 84 S CB 1.783 64.935 63.200 -0.080 0.000 1.069 84 S HN 0.566 nan 8.310 nan 0.000 0.500 85 S N 0.826 116.500 115.700 -0.043 0.000 3.524 85 S HA -0.119 4.351 4.470 0.000 0.000 0.377 85 S C 0.141 174.732 174.600 -0.015 0.000 0.949 85 S CA 0.285 58.469 58.200 -0.026 0.000 1.264 85 S CB -1.943 61.243 63.200 -0.025 0.000 0.918 85 S HN 0.646 nan 8.310 nan 0.000 0.517 86 L N 1.176 122.391 121.223 -0.012 0.000 2.436 86 L HA 0.585 4.925 4.340 0.000 0.000 0.265 86 L C 1.121 178.004 176.870 0.022 0.000 1.168 86 L CA -0.236 54.608 54.840 0.006 0.000 0.815 86 L CB 0.742 42.803 42.059 0.003 0.000 1.109 86 L HN 0.550 nan 8.230 nan 0.000 0.462 87 T N -3.592 110.984 114.554 0.037 0.000 2.864 87 T HA 0.210 4.560 4.350 0.000 0.000 0.289 87 T C 0.899 175.633 174.700 0.057 0.000 1.082 87 T CA -0.109 62.016 62.100 0.042 0.000 1.009 87 T CB 1.456 70.346 68.868 0.037 0.000 1.234 87 T HN 0.608 nan 8.240 nan 0.000 0.526 88 S N 0.104 115.838 115.700 0.057 0.000 2.420 88 S HA -0.180 4.290 4.470 0.000 0.000 0.237 88 S C 1.429 176.067 174.600 0.064 0.000 1.023 88 S CA 1.188 59.427 58.200 0.065 0.000 0.991 88 S CB -0.783 62.453 63.200 0.059 0.000 0.792 88 S HN 0.720 nan 8.310 nan 0.000 0.488 89 E N 1.667 121.904 120.200 0.061 0.000 2.265 89 E HA -0.075 4.275 4.350 0.000 0.000 0.196 89 E C 1.001 177.651 176.600 0.083 0.000 0.996 89 E CA 0.904 57.343 56.400 0.065 0.000 0.832 89 E CB -0.390 29.348 29.700 0.062 0.000 0.756 89 E HN 0.703 nan 8.360 nan 0.000 0.491 90 D N 0.445 120.906 120.400 0.100 0.000 2.340 90 D HA 0.023 4.663 4.640 0.000 0.000 0.220 90 D C -0.004 176.417 176.300 0.201 0.000 1.039 90 D CA 0.147 54.246 54.000 0.164 0.000 0.866 90 D CB 0.258 41.139 40.800 0.135 0.000 0.913 90 D HN -0.126 nan 8.370 nan 0.000 0.523 91 S N 0.758 116.529 115.700 0.119 0.000 2.488 91 S HA 0.473 4.943 4.470 0.000 0.000 0.278 91 S C 0.287 174.905 174.600 0.030 0.000 1.259 91 S CA -0.276 57.982 58.200 0.097 0.000 1.061 91 S CB 1.010 64.252 63.200 0.071 0.000 0.910 91 S HN 0.366 nan 8.310 nan 0.000 0.491 92 A N 3.224 126.045 122.820 0.000 0.000 2.415 92 A HA 0.556 4.876 4.320 0.000 0.000 0.294 92 A C -1.363 176.079 177.584 -0.237 0.000 1.019 92 A CA -0.742 51.188 52.037 -0.178 0.000 0.603 92 A CB 0.441 19.237 19.000 -0.340 0.000 1.382 92 A HN 0.501 nan 8.150 nan 0.000 0.483 93 V N 0.792 120.517 119.914 -0.315 0.000 2.465 93 V HA 0.470 4.590 4.120 0.000 0.000 0.279 93 V C -1.153 174.644 176.094 -0.495 0.000 1.045 93 V CA 0.102 62.197 62.300 -0.340 0.000 0.938 93 V CB 0.642 32.222 31.823 -0.405 0.000 0.986 93 V HN 0.638 nan 8.190 nan 0.000 0.467 94 Y N 4.299 124.486 120.300 -0.187 0.000 2.328 94 Y HA 0.583 5.133 4.550 0.000 0.000 0.333 94 Y C -0.363 175.521 175.900 -0.028 0.000 0.958 94 Y CA -0.552 57.549 58.100 0.002 0.000 1.167 94 Y CB 1.269 39.810 38.460 0.134 0.000 1.151 94 Y HN 0.529 nan 8.280 nan 0.000 0.470 95 Y N 1.968 122.440 120.300 0.287 0.000 2.420 95 Y HA 0.565 5.115 4.550 0.000 0.000 0.334 95 Y C 0.383 176.220 175.900 -0.106 0.000 1.094 95 Y CA -1.313 56.883 58.100 0.159 0.000 1.126 95 Y CB 1.213 39.860 38.460 0.312 0.000 1.217 95 Y HN 0.676 nan 8.280 nan 0.000 0.462 96 c N 0.514 118.967 118.600 -0.245 0.000 2.454 96 c HA 1.033 5.603 4.570 0.000 0.000 0.336 96 c C -0.160 173.593 174.090 -0.561 0.000 1.189 96 c CA -0.845 54.969 56.329 -0.858 0.000 1.877 96 c CB 0.501 42.202 42.510 -1.348 0.000 2.348 96 c HN 1.038 nan 8.230 nan 0.000 0.508 97 A N 1.992 124.397 122.820 -0.692 0.000 2.587 97 A HA 0.886 5.206 4.320 0.000 0.000 0.293 97 A C -0.930 176.420 177.584 -0.389 0.000 1.087 97 A CA -0.676 50.926 52.037 -0.725 0.000 0.692 97 A CB 1.370 19.421 19.000 -1.581 0.000 1.291 97 A HN 1.114 nan 8.150 nan 0.000 0.407 98 R N 1.254 121.623 120.500 -0.217 0.000 2.445 98 R HA 0.552 4.892 4.340 0.000 0.000 0.308 98 R C -1.088 175.269 176.300 0.096 0.000 0.961 98 R CA -0.222 55.872 56.100 -0.010 0.000 0.862 98 R CB 1.317 31.612 30.300 -0.008 0.000 1.144 98 R HN 0.815 nan 8.270 nan 0.000 0.447 99 E N 4.132 124.453 120.200 0.202 0.000 2.224 99 E HA 0.216 4.566 4.350 0.000 0.000 0.265 99 E C -0.379 176.287 176.600 0.110 0.000 0.878 99 E CA -0.741 55.719 56.400 0.100 0.000 0.759 99 E CB 1.139 30.923 29.700 0.139 0.000 1.164 99 E HN 0.555 nan 8.360 nan 0.000 0.414 100 R N 2.359 122.836 120.500 -0.038 0.000 2.535 100 R HA 0.109 4.449 4.340 0.000 0.000 0.233 100 R C 0.937 177.264 176.300 0.046 0.000 1.202 100 R CA 0.647 56.779 56.100 0.052 0.000 1.205 100 R CB -0.533 29.779 30.300 0.019 0.000 1.153 100 R HN 0.854 nan 8.270 nan 0.000 0.512 101 G N 1.980 110.829 108.800 0.081 0.000 2.148 101 G HA2 -0.301 3.659 3.960 0.000 0.000 0.254 101 G HA3 -0.301 3.659 3.960 0.000 0.000 0.254 101 G C 0.005 174.835 174.900 -0.117 0.000 0.981 101 G CA 0.600 45.729 45.100 0.049 0.000 0.670 101 G HN 0.510 nan 8.290 nan 0.000 0.528 102 D N -1.264 118.994 120.400 -0.237 0.000 2.501 102 D HA 0.450 5.090 4.640 0.000 0.000 0.226 102 D C 1.669 177.789 176.300 -0.299 0.000 1.198 102 D CA 0.273 54.128 54.000 -0.241 0.000 0.830 102 D CB -0.242 40.447 40.800 -0.184 0.000 1.014 102 D HN 1.402 nan 8.370 nan 0.000 0.496 103 G N 0.023 108.604 108.800 -0.365 0.000 2.253 103 G HA2 -0.285 3.675 3.960 0.000 0.000 0.251 103 G HA3 -0.285 3.675 3.960 0.000 0.000 0.251 103 G C 0.040 174.659 174.900 -0.469 0.000 0.998 103 G CA 0.420 45.304 45.100 -0.360 0.000 0.621 103 G HN 0.568 nan 8.290 nan 0.000 0.524 104 Y N -1.020 119.048 120.300 -0.387 0.000 2.549 104 Y HA 0.778 5.328 4.550 0.000 0.000 0.339 104 Y C -0.162 175.482 175.900 -0.427 0.000 1.053 104 Y CA -3.096 54.718 58.100 -0.477 0.000 1.105 104 Y CB 0.867 39.197 38.460 -0.217 0.000 1.258 104 Y HN 0.006 nan 8.280 nan 0.000 0.478 105 F N 1.708 121.693 119.950 0.059 0.000 2.377 105 F HA 0.524 5.051 4.527 0.000 0.000 0.360 105 F C 1.142 177.031 175.800 0.148 0.000 1.147 105 F CA -0.533 57.402 58.000 -0.108 0.000 1.170 105 F CB 1.161 39.907 39.000 -0.423 0.000 1.339 105 F HN 0.895 nan 8.300 nan 0.000 0.552 106 A N 2.735 125.744 122.820 0.314 0.000 1.969 106 A HA 0.076 4.396 4.320 0.000 0.000 0.218 106 A C 0.611 178.359 177.584 0.274 0.000 1.169 106 A CA 0.955 53.199 52.037 0.345 0.000 0.635 106 A CB 0.094 19.281 19.000 0.312 0.000 0.810 106 A HN 0.479 nan 8.150 nan 0.000 0.445 107 V N -2.007 118.019 119.914 0.188 0.000 3.012 107 V HA 0.606 4.726 4.120 0.000 0.000 0.307 107 V C -2.152 173.984 176.094 0.071 0.000 1.166 107 V CA -1.031 61.388 62.300 0.200 0.000 0.974 107 V CB 1.845 33.741 31.823 0.121 0.000 1.040 107 V HN 0.459 nan 8.190 nan 0.000 0.428 108 W N 2.731 124.018 121.300 -0.022 0.000 2.781 108 W HA 0.807 5.467 4.660 0.000 0.000 0.345 108 W C 0.577 177.073 176.519 -0.039 0.000 1.085 108 W CA -0.243 57.057 57.345 -0.074 0.000 1.198 108 W CB 1.698 31.070 29.460 -0.147 0.000 1.423 108 W HN 0.854 nan 8.180 nan 0.000 0.532 109 G N 0.130 109.056 108.800 0.209 0.000 2.588 109 G HA2 0.453 4.413 3.960 0.000 0.000 0.281 109 G HA3 0.453 4.413 3.960 0.000 0.000 0.281 109 G C 0.556 175.618 174.900 0.271 0.000 1.236 109 G CA -0.108 45.084 45.100 0.153 0.000 0.969 109 G HN 0.707 nan 8.290 nan 0.000 0.504 110 A N -1.264 121.667 122.820 0.185 0.000 2.167 110 A HA 0.517 4.837 4.320 0.000 0.000 0.214 110 A C 1.489 179.207 177.584 0.224 0.000 1.151 110 A CA 1.426 53.579 52.037 0.193 0.000 0.735 110 A CB -0.892 18.162 19.000 0.090 0.000 0.802 110 A HN 2.558 nan 8.150 nan 0.000 0.467 111 G N -1.922 106.975 108.800 0.161 0.000 2.777 111 G HA2 0.019 3.979 3.960 0.000 0.000 0.686 111 G HA3 0.019 3.979 3.960 0.000 0.000 0.686 111 G C -0.422 174.417 174.900 -0.101 0.000 1.177 111 G CA -0.321 44.689 45.100 -0.149 0.000 0.775 111 G HN 0.607 nan 8.290 nan 0.000 0.613 112 T N 2.397 116.916 114.554 -0.058 0.000 2.772 112 T HA 0.586 4.936 4.350 0.000 0.000 0.288 112 T C 0.563 175.267 174.700 0.007 0.000 0.994 112 T CA -0.048 62.058 62.100 0.009 0.000 0.951 112 T CB 1.250 70.172 68.868 0.090 0.000 0.933 112 T HN 0.755 nan 8.240 nan 0.000 0.447 113 T N 3.819 118.351 114.554 -0.036 0.000 2.738 113 T HA 0.303 4.654 4.350 0.000 0.000 0.293 113 T C 0.308 175.014 174.700 0.010 0.000 0.913 113 T CA -0.330 61.748 62.100 -0.037 0.000 1.103 113 T CB 0.137 68.957 68.868 -0.079 0.000 0.880 113 T HN 0.293 nan 8.240 nan 0.000 0.526 114 V N 4.646 124.615 119.914 0.091 0.000 2.394 114 V HA 0.434 4.554 4.120 0.000 0.000 0.282 114 V C 0.441 176.577 176.094 0.070 0.000 1.031 114 V CA -0.595 61.766 62.300 0.102 0.000 0.881 114 V CB 1.734 33.681 31.823 0.207 0.000 0.982 114 V HN 0.885 nan 8.190 nan 0.000 0.451 115 T N 4.317 118.889 114.554 0.029 0.000 2.815 115 T HA 0.424 4.774 4.350 0.000 0.000 0.289 115 T C -0.403 174.341 174.700 0.073 0.000 1.000 115 T CA -0.343 61.776 62.100 0.031 0.000 0.958 115 T CB 1.485 70.318 68.868 -0.059 0.000 0.944 115 T HN 0.309 nan 8.240 nan 0.000 0.442 116 V N 3.655 123.626 119.914 0.096 0.000 2.334 116 V HA 0.695 4.815 4.120 0.000 0.000 0.267 116 V C 0.212 176.385 176.094 0.132 0.000 1.040 116 V CA -0.176 62.182 62.300 0.097 0.000 0.866 116 V CB 0.752 32.621 31.823 0.078 0.000 1.019 116 V HN 0.920 nan 8.190 nan 0.000 0.468 117 S N 3.031 118.827 115.700 0.160 0.000 2.565 117 S HA 0.409 4.879 4.470 0.000 0.000 0.269 117 S C 0.665 175.347 174.600 0.137 0.000 1.153 117 S CA -0.198 58.112 58.200 0.183 0.000 0.835 117 S CB 2.341 65.760 63.200 0.365 0.000 1.122 117 S HN 0.490 nan 8.310 nan 0.000 0.462 118 S N 1.310 117.054 115.700 0.073 0.000 2.501 118 S HA 0.350 4.820 4.470 0.000 0.000 0.220 118 S C 1.031 175.640 174.600 0.014 0.000 0.997 118 S CA 0.388 58.610 58.200 0.038 0.000 0.919 118 S CB -0.268 62.937 63.200 0.008 0.000 0.778 118 S HN 0.971 nan 8.310 nan 0.000 0.523 119 A N 2.992 125.790 122.820 -0.036 0.000 2.455 119 A HA 0.294 4.614 4.320 0.000 0.000 0.244 119 A C 0.604 178.188 177.584 0.000 0.000 1.099 119 A CA -0.018 51.915 52.037 -0.173 0.000 0.786 119 A CB 0.152 18.741 19.000 -0.685 0.000 1.051 119 A HN 0.322 nan 8.150 nan 0.000 0.508 120 K N 0.657 121.047 120.400 -0.017 0.000 2.156 120 K HA 0.452 4.772 4.320 0.000 0.000 0.254 120 K C -0.567 176.172 176.600 0.231 0.000 0.950 120 K CA -0.391 55.958 56.287 0.103 0.000 0.849 120 K CB 0.252 32.783 32.500 0.051 0.000 1.100 120 K HN 0.489 nan 8.250 nan 0.000 0.434 121 T N 1.798 116.502 114.554 0.251 0.000 2.946 121 T HA 0.137 4.487 4.350 0.000 0.000 0.311 121 T C -0.387 174.472 174.700 0.266 0.000 1.063 121 T CA 0.397 62.678 62.100 0.301 0.000 1.139 121 T CB 0.104 69.088 68.868 0.194 0.000 0.994 121 T HN 0.590 nan 8.240 nan 0.000 0.547 122 T N 5.240 119.997 114.554 0.339 0.000 3.293 122 T HA 0.359 4.709 4.350 0.000 0.000 0.320 122 T C -2.703 172.117 174.700 0.201 0.000 0.995 122 T CA -0.972 61.268 62.100 0.233 0.000 1.041 122 T CB 1.882 70.862 68.868 0.188 0.000 1.058 122 T HN 0.346 nan 8.240 nan 0.000 0.453 123 P HA 0.278 nan 4.420 nan 0.000 0.272 123 P C -2.723 174.557 177.300 -0.033 0.000 1.230 123 P CA -1.308 61.827 63.100 0.059 0.000 0.788 123 P CB -0.029 31.724 31.700 0.089 0.000 0.949 124 P HA 0.173 nan 4.420 nan 0.000 0.282 124 P C -0.677 176.564 177.300 -0.099 0.000 1.259 124 P CA -0.397 62.671 63.100 -0.053 0.000 0.826 124 P CB 0.803 32.425 31.700 -0.130 0.000 1.064 125 S N 0.551 116.171 115.700 -0.133 0.000 2.422 125 S HA 0.330 4.800 4.470 0.000 0.000 0.308 125 S C 0.004 174.272 174.600 -0.554 0.000 1.097 125 S CA -0.579 57.419 58.200 -0.337 0.000 1.099 125 S CB 0.478 63.479 63.200 -0.331 0.000 0.976 125 S HN 0.181 nan 8.310 nan 0.000 0.471 126 V N 5.105 124.717 119.914 -0.504 0.000 2.383 126 V HA 0.413 4.533 4.120 0.000 0.000 0.275 126 V C -1.087 174.749 176.094 -0.429 0.000 1.036 126 V CA -0.537 61.533 62.300 -0.383 0.000 0.889 126 V CB 0.109 31.809 31.823 -0.204 0.000 0.985 126 V HN 0.734 nan 8.190 nan 0.000 0.459 127 Y N 5.225 125.549 120.300 0.039 0.000 2.429 127 Y HA 0.589 5.139 4.550 0.000 0.000 0.342 127 Y C -2.312 173.627 175.900 0.066 0.000 1.004 127 Y CA -3.224 54.906 58.100 0.049 0.000 1.075 127 Y CB 1.557 40.047 38.460 0.050 0.000 1.214 127 Y HN 0.446 nan 8.280 nan 0.000 0.455 128 P HA 0.302 nan 4.420 nan 0.000 0.274 128 P C -0.922 176.485 177.300 0.178 0.000 1.237 128 P CA -0.251 62.965 63.100 0.193 0.000 0.793 128 P CB 0.803 32.610 31.700 0.179 0.000 0.977 129 L N 1.300 122.620 121.223 0.162 0.000 2.454 129 L HA 0.613 4.953 4.340 0.000 0.000 0.258 129 L C -0.210 176.700 176.870 0.066 0.000 1.025 129 L CA -0.551 54.358 54.840 0.115 0.000 0.901 129 L CB 1.063 43.194 42.059 0.120 0.000 1.210 129 L HN 0.368 nan 8.230 nan 0.000 0.457 130 A N 3.500 126.371 122.820 0.085 0.000 2.340 130 A HA 0.942 5.262 4.320 0.000 0.000 0.331 130 A C -2.490 175.143 177.584 0.081 0.000 1.140 130 A CA -1.431 50.658 52.037 0.086 0.000 0.801 130 A CB 0.798 19.940 19.000 0.238 0.000 1.234 130 A HN 0.379 nan 8.150 nan 0.000 0.469 131 P HA 0.316 nan 4.420 nan 0.000 0.268 131 P C 0.557 177.914 177.300 0.095 0.000 1.208 131 P CA 0.201 63.344 63.100 0.071 0.000 0.777 131 P CB 0.550 32.297 31.700 0.078 0.000 0.875 132 G N 0.002 108.841 108.800 0.065 0.000 2.599 132 G HA2 0.131 4.091 3.960 0.000 0.000 0.264 132 G HA3 0.131 4.091 3.960 0.000 0.000 0.264 132 G C 1.181 176.118 174.900 0.061 0.000 1.200 132 G CA -0.181 44.953 45.100 0.058 0.000 0.896 132 G HN 0.456 nan 8.290 nan 0.000 0.536 133 S N -0.280 115.450 115.700 0.050 0.000 2.399 133 S HA -0.072 4.398 4.470 0.000 0.000 0.231 133 S C 2.419 177.042 174.600 0.038 0.000 1.022 133 S CA 1.721 59.948 58.200 0.045 0.000 0.983 133 S CB -0.326 62.894 63.200 0.033 0.000 0.803 133 S HN 0.850 nan 8.310 nan 0.000 0.480 134 A N 0.518 123.358 122.820 0.033 0.000 2.169 134 A HA 0.645 4.965 4.320 0.000 0.000 0.212 134 A C 1.045 178.647 177.584 0.029 0.000 1.153 134 A CA 0.544 52.597 52.037 0.027 0.000 0.756 134 A CB -0.665 18.348 19.000 0.020 0.000 0.813 134 A HN 0.650 nan 8.150 nan 0.000 0.471 135 A N 1.012 123.854 122.820 0.037 0.000 2.548 135 A HA 0.431 4.751 4.320 0.000 0.000 0.247 135 A C 0.402 178.010 177.584 0.040 0.000 1.067 135 A CA -0.029 52.031 52.037 0.037 0.000 0.757 135 A CB -0.114 18.913 19.000 0.044 0.000 0.996 135 A HN 0.639 nan 8.150 nan 0.000 0.504 136 Q N 1.494 121.312 119.800 0.031 0.000 2.212 136 Q HA 0.759 5.099 4.340 0.000 0.000 0.238 136 Q C -0.086 175.933 176.000 0.033 0.000 0.955 136 Q CA -0.312 55.509 55.803 0.031 0.000 0.906 136 Q CB 1.033 29.785 28.738 0.022 0.000 1.215 136 Q HN 0.524 nan 8.270 nan 0.000 0.478 137 T N 0.206 114.781 114.554 0.035 0.000 2.906 137 T HA 0.524 4.874 4.350 0.000 0.000 0.295 137 T C -0.519 174.196 174.700 0.026 0.000 1.075 137 T CA -0.674 61.446 62.100 0.034 0.000 1.005 137 T CB 1.056 69.957 68.868 0.054 0.000 1.136 137 T HN 0.632 nan 8.240 nan 0.000 0.498 138 N N 0.332 119.043 118.700 0.020 0.000 2.835 138 N HA 0.237 4.977 4.740 0.000 0.000 0.293 138 N C 1.479 176.999 175.510 0.017 0.000 1.345 138 N CA 0.335 53.394 53.050 0.014 0.000 0.760 138 N CB 0.023 38.514 38.487 0.007 0.000 1.130 138 N HN 0.691 nan 8.380 nan 0.000 0.441 139 S N -0.692 115.014 115.700 0.011 0.000 2.548 139 S HA 0.281 4.751 4.470 0.000 0.000 0.215 139 S C 0.598 175.203 174.600 0.008 0.000 0.976 139 S CA 0.183 58.390 58.200 0.011 0.000 0.908 139 S CB 0.302 63.506 63.200 0.006 0.000 0.781 139 S HN 0.265 nan 8.310 nan 0.000 0.519 140 M N 1.423 121.023 119.600 0.001 0.000 2.591 140 M HA 0.627 5.107 4.480 0.000 0.000 0.306 140 M C -1.062 175.226 176.300 -0.020 0.000 1.190 140 M CA -0.919 54.372 55.300 -0.016 0.000 0.889 140 M CB 1.869 34.450 32.600 -0.032 0.000 1.728 140 M HN 0.015 nan 8.290 nan 0.000 0.458 141 V N 1.001 120.884 119.914 -0.052 0.000 2.789 141 V HA 0.720 4.840 4.120 0.000 0.000 0.311 141 V C -0.998 174.992 176.094 -0.174 0.000 1.073 141 V CA -0.133 62.117 62.300 -0.083 0.000 0.921 141 V CB 2.464 34.254 31.823 -0.054 0.000 1.009 141 V HN 0.947 nan 8.190 nan 0.000 0.426 142 T N 7.816 122.267 114.554 -0.172 0.000 2.771 142 T HA 0.697 5.047 4.350 0.000 0.000 0.281 142 T C -0.447 174.093 174.700 -0.266 0.000 0.982 142 T CA -0.177 61.800 62.100 -0.205 0.000 0.978 142 T CB 0.947 69.752 68.868 -0.104 0.000 0.930 142 T HN 0.557 nan 8.240 nan 0.000 0.447 143 L N 1.553 122.560 121.223 -0.360 0.000 2.257 143 L HA 1.000 5.340 4.340 0.000 0.000 0.257 143 L C 0.579 177.315 176.870 -0.223 0.000 1.033 143 L CA -1.050 53.584 54.840 -0.344 0.000 0.835 143 L CB 2.190 43.924 42.059 -0.542 0.000 1.398 143 L HN 0.833 nan 8.230 nan 0.000 0.429 144 G N -0.848 107.956 108.800 0.006 0.000 2.488 144 G HA2 0.528 4.488 3.960 0.000 0.000 0.301 144 G HA3 0.528 4.488 3.960 0.000 0.000 0.301 144 G C -1.911 173.243 174.900 0.424 0.000 1.339 144 G CA -0.296 44.966 45.100 0.270 0.000 0.803 144 G HN 0.908 nan 8.290 nan 0.000 0.482 145 C N -1.072 118.476 119.300 0.412 0.000 2.686 145 C HA 0.811 5.271 4.460 0.000 0.000 0.318 145 C C -0.699 174.407 174.990 0.192 0.000 1.160 145 C CA -1.123 58.036 59.018 0.235 0.000 1.396 145 C CB 0.520 28.305 27.740 0.075 0.000 1.924 145 C HN 0.998 nan 8.230 nan 0.000 0.471 146 L N 3.868 125.197 121.223 0.176 0.000 2.264 146 L HA 0.718 5.058 4.340 0.000 0.000 0.289 146 L C -0.394 176.543 176.870 0.113 0.000 1.044 146 L CA -0.060 54.889 54.840 0.180 0.000 0.807 146 L CB 1.210 43.415 42.059 0.244 0.000 1.192 146 L HN 0.723 nan 8.230 nan 0.000 0.425 147 V N 6.363 126.349 119.914 0.120 0.000 2.293 147 V HA 0.479 4.599 4.120 0.000 0.000 0.275 147 V C -0.104 176.115 176.094 0.210 0.000 1.021 147 V CA -0.627 61.730 62.300 0.095 0.000 0.815 147 V CB 0.626 32.493 31.823 0.074 0.000 1.025 147 V HN 0.855 nan 8.190 nan 0.000 0.448 148 K N 2.284 122.775 120.400 0.151 0.000 2.444 148 K HA 0.836 5.156 4.320 0.000 0.000 0.252 148 K C 0.454 177.128 176.600 0.123 0.000 0.993 148 K CA -0.364 56.016 56.287 0.155 0.000 0.847 148 K CB 2.198 34.786 32.500 0.148 0.000 1.340 148 K HN 0.864 nan 8.250 nan 0.000 0.446 149 G N 0.978 109.810 108.800 0.054 0.000 2.225 149 G HA2 -0.266 3.694 3.960 0.000 0.000 0.264 149 G HA3 -0.266 3.694 3.960 0.000 0.000 0.264 149 G C -0.682 174.271 174.900 0.089 0.000 1.060 149 G CA 0.903 46.027 45.100 0.041 0.000 0.833 149 G HN 0.780 nan 8.290 nan 0.000 0.498 150 Y N -2.079 118.254 120.300 0.055 0.000 2.587 150 Y HA 0.892 5.442 4.550 0.000 0.000 0.337 150 Y C -0.562 175.504 175.900 0.278 0.000 1.065 150 Y CA -3.330 54.772 58.100 0.003 0.000 1.126 150 Y CB 1.549 39.837 38.460 -0.287 0.000 1.279 150 Y HN 0.515 nan 8.280 nan 0.000 0.489 151 F N 3.061 123.209 119.950 0.330 0.000 2.669 151 F HA 0.565 5.092 4.527 0.000 0.000 0.315 151 F C -3.084 172.993 175.800 0.461 0.000 1.109 151 F CA -1.715 56.525 58.000 0.401 0.000 1.028 151 F CB 2.158 41.281 39.000 0.204 0.000 1.287 151 F HN 0.494 nan 8.300 nan 0.000 0.452 152 P HA 0.276 nan 4.420 nan 0.000 0.314 152 P C -0.957 176.296 177.300 -0.078 0.000 1.306 152 P CA -0.282 62.366 63.100 -0.755 0.000 0.782 152 P CB 1.277 32.404 31.700 -0.956 0.000 1.337 153 E N 0.256 120.271 120.200 -0.309 0.000 2.408 153 E HA 0.187 4.537 4.350 0.000 0.000 0.259 153 E C -1.779 174.754 176.600 -0.112 0.000 1.110 153 E CA -0.760 55.515 56.400 -0.209 0.000 0.929 153 E CB -0.174 29.279 29.700 -0.412 0.000 0.971 153 E HN 0.431 nan 8.360 nan 0.000 0.438 154 P HA 0.392 nan 4.420 nan 0.000 0.321 154 P C -1.084 176.168 177.300 -0.079 0.000 1.277 154 P CA -0.555 62.503 63.100 -0.070 0.000 0.839 154 P CB 1.459 33.109 31.700 -0.084 0.000 1.352 155 V N -4.847 114.969 119.914 -0.163 0.000 2.925 155 V HA 0.719 4.839 4.120 0.000 0.000 0.311 155 V C -0.816 175.193 176.094 -0.142 0.000 1.104 155 V CA -0.500 61.663 62.300 -0.229 0.000 0.954 155 V CB 1.419 32.925 31.823 -0.527 0.000 1.022 155 V HN 0.446 nan 8.190 nan 0.000 0.427 156 T N 3.358 117.839 114.554 -0.122 0.000 2.791 156 T HA 0.626 4.976 4.350 0.000 0.000 0.288 156 T C -0.405 174.225 174.700 -0.116 0.000 0.999 156 T CA -0.318 61.727 62.100 -0.093 0.000 0.952 156 T CB 1.286 70.111 68.868 -0.072 0.000 0.938 156 T HN 0.735 nan 8.240 nan 0.000 0.444 157 V N 4.873 124.723 119.914 -0.106 0.000 2.398 157 V HA 0.662 4.782 4.120 0.000 0.000 0.286 157 V C 0.597 176.597 176.094 -0.156 0.000 1.026 157 V CA -0.677 61.525 62.300 -0.164 0.000 0.868 157 V CB 1.363 33.111 31.823 -0.126 0.000 0.982 157 V HN 1.081 nan 8.190 nan 0.000 0.443 158 T N 0.532 114.932 114.554 -0.257 0.000 2.916 158 T HA 0.723 5.073 4.350 0.000 0.000 0.292 158 T C -1.329 173.145 174.700 -0.376 0.000 1.064 158 T CA -0.781 61.219 62.100 -0.167 0.000 1.011 158 T CB 1.814 70.631 68.868 -0.085 0.000 1.152 158 T HN 0.439 nan 8.240 nan 0.000 0.510 159 W N 0.708 121.990 121.300 -0.029 0.000 2.656 159 W HA 0.556 5.216 4.660 0.000 0.000 0.327 159 W C -0.132 176.378 176.519 -0.016 0.000 1.041 159 W CA -0.379 56.951 57.345 -0.025 0.000 1.229 159 W CB 0.979 30.416 29.460 -0.039 0.000 1.397 159 W HN 0.802 nan 8.180 nan 0.000 0.479 160 N N 2.010 120.815 118.700 0.176 0.000 2.714 160 N HA -0.239 4.501 4.740 0.000 0.000 0.253 160 N C 0.258 175.804 175.510 0.061 0.000 1.024 160 N CA 1.603 54.722 53.050 0.115 0.000 0.726 160 N CB -1.581 36.990 38.487 0.139 0.000 0.908 160 N HN 0.536 nan 8.380 nan 0.000 0.542 161 S N -3.004 112.706 115.700 0.017 0.000 3.445 161 S HA -0.184 4.286 4.470 0.000 0.000 0.319 161 S C 1.435 176.041 174.600 0.010 0.000 1.209 161 S CA 1.850 60.049 58.200 -0.001 0.000 0.934 161 S CB -1.507 61.696 63.200 0.004 0.000 0.999 161 S HN 1.691 nan 8.310 nan 0.000 0.582 162 G N -0.394 108.425 108.800 0.031 0.000 2.213 162 G HA2 -0.337 3.623 3.960 0.000 0.000 0.236 162 G HA3 -0.337 3.623 3.960 0.000 0.000 0.236 162 G C 0.991 175.918 174.900 0.046 0.000 0.991 162 G CA 0.911 46.033 45.100 0.037 0.000 0.629 162 G HN 1.600 nan 8.290 nan 0.000 0.517 163 S N -0.748 114.981 115.700 0.048 0.000 2.399 163 S HA 0.249 4.719 4.470 0.000 0.000 0.231 163 S C 1.072 175.701 174.600 0.047 0.000 1.022 163 S CA 1.351 59.576 58.200 0.042 0.000 0.983 163 S CB 0.128 63.353 63.200 0.041 0.000 0.803 163 S HN 1.108 nan 8.310 nan 0.000 0.480 164 L N 1.907 123.177 121.223 0.077 0.000 2.259 164 L HA 0.581 4.921 4.340 0.000 0.000 0.288 164 L C 0.845 177.756 176.870 0.069 0.000 1.051 164 L CA -0.066 54.814 54.840 0.066 0.000 0.824 164 L CB 1.195 43.313 42.059 0.098 0.000 1.206 164 L HN 0.214 nan 8.230 nan 0.000 0.429 165 S N 1.841 117.551 115.700 0.017 0.000 2.691 165 S HA 0.157 4.627 4.470 0.000 0.000 0.241 165 S C 0.823 175.392 174.600 -0.051 0.000 1.077 165 S CA 0.402 58.606 58.200 0.005 0.000 0.900 165 S CB 0.088 63.291 63.200 0.004 0.000 0.805 165 S HN 0.636 nan 8.310 nan 0.000 0.529 166 S N 0.328 115.988 115.700 -0.066 0.000 2.562 166 S HA 0.448 4.918 4.470 0.000 0.000 0.281 166 S C 1.002 175.502 174.600 -0.167 0.000 1.333 166 S CA 0.843 58.983 58.200 -0.100 0.000 1.052 166 S CB 0.189 63.345 63.200 -0.073 0.000 0.884 166 S HN 1.396 nan 8.310 nan 0.000 0.506 167 G N 2.289 110.958 108.800 -0.219 0.000 2.147 167 G HA2 -0.187 3.773 3.960 0.000 0.000 0.244 167 G HA3 -0.187 3.773 3.960 0.000 0.000 0.244 167 G C -0.130 174.488 174.900 -0.470 0.000 1.005 167 G CA 0.141 45.051 45.100 -0.316 0.000 0.713 167 G HN 0.977 nan 8.290 nan 0.000 0.515 168 V N 1.796 121.441 119.914 -0.448 0.000 2.435 168 V HA 0.666 4.786 4.120 0.000 0.000 0.290 168 V C -0.208 175.616 176.094 -0.451 0.000 1.030 168 V CA -0.973 61.081 62.300 -0.410 0.000 0.881 168 V CB 1.747 33.477 31.823 -0.157 0.000 0.983 168 V HN 0.360 nan 8.190 nan 0.000 0.445 169 H N 1.990 120.957 119.070 -0.172 0.000 2.823 169 H HA 0.458 5.014 4.556 0.000 0.000 0.332 169 H C -0.622 174.488 175.328 -0.362 0.000 0.980 169 H CA -0.495 55.358 56.048 -0.326 0.000 1.286 169 H CB 2.054 31.512 29.762 -0.506 0.000 1.541 169 H HN 0.534 nan 8.280 nan 0.000 0.521 170 T N 5.030 119.479 114.554 -0.175 0.000 2.809 170 T HA 0.299 4.649 4.350 0.000 0.000 0.296 170 T C 0.285 174.890 174.700 -0.159 0.000 1.015 170 T CA -0.566 61.486 62.100 -0.080 0.000 0.954 170 T CB 0.003 68.893 68.868 0.037 0.000 0.950 170 T HN 0.164 nan 8.240 nan 0.000 0.450 171 F N 3.461 123.478 119.950 0.112 0.000 2.459 171 F HA 0.348 4.875 4.527 0.000 0.000 0.346 171 F C -1.625 174.223 175.800 0.079 0.000 1.128 171 F CA -2.200 55.848 58.000 0.081 0.000 1.268 171 F CB -0.227 38.817 39.000 0.073 0.000 1.161 171 F HN 0.318 nan 8.300 nan 0.000 0.583 172 P HA 0.146 nan 4.420 nan 0.000 0.268 172 P C -0.855 176.558 177.300 0.188 0.000 1.205 172 P CA -0.172 63.027 63.100 0.166 0.000 0.771 172 P CB 0.512 32.291 31.700 0.133 0.000 0.858 173 A N 2.721 125.643 122.820 0.170 0.000 2.386 173 A HA 0.454 4.774 4.320 0.000 0.000 0.248 173 A C 0.082 177.797 177.584 0.219 0.000 1.082 173 A CA -0.221 51.941 52.037 0.209 0.000 0.789 173 A CB -0.031 19.092 19.000 0.205 0.000 1.025 173 A HN 0.456 nan 8.150 nan 0.000 0.490 174 V N 0.155 120.186 119.914 0.194 0.000 2.628 174 V HA 0.742 4.862 4.120 0.000 0.000 0.306 174 V C -0.524 175.612 176.094 0.070 0.000 1.045 174 V CA -0.963 61.412 62.300 0.126 0.000 0.905 174 V CB 1.229 33.086 31.823 0.057 0.000 0.997 174 V HN 0.867 nan 8.190 nan 0.000 0.436 175 L N 3.596 124.803 121.223 -0.027 0.000 2.296 175 L HA 0.716 5.056 4.340 0.000 0.000 0.286 175 L C -0.360 176.395 176.870 -0.192 0.000 1.023 175 L CA 0.200 54.866 54.840 -0.289 0.000 0.812 175 L CB 1.258 43.087 42.059 -0.384 0.000 1.223 175 L HN 1.040 nan 8.230 nan 0.000 0.421 176 Q N 3.149 122.819 119.800 -0.217 0.000 2.280 176 Q HA 0.383 4.723 4.340 0.000 0.000 0.259 176 Q C -0.589 175.317 176.000 -0.157 0.000 0.964 176 Q CA -0.262 55.455 55.803 -0.143 0.000 0.844 176 Q CB 1.589 30.272 28.738 -0.092 0.000 1.334 176 Q HN 0.764 nan 8.270 nan 0.000 0.423 177 S N 3.576 119.191 115.700 -0.141 0.000 3.682 177 S HA -0.151 4.319 4.470 0.000 0.000 0.354 177 S C -0.549 173.932 174.600 -0.198 0.000 1.034 177 S CA 1.149 59.266 58.200 -0.140 0.000 1.084 177 S CB -1.185 61.953 63.200 -0.103 0.000 0.903 177 S HN 0.995 nan 8.310 nan 0.000 0.470 178 D N -1.004 119.237 120.400 -0.266 0.000 2.870 178 D HA -0.182 4.458 4.640 0.000 0.000 0.228 178 D C -0.259 175.791 176.300 -0.417 0.000 1.147 178 D CA 1.533 55.281 54.000 -0.420 0.000 0.757 178 D CB -1.245 39.291 40.800 -0.440 0.000 1.091 178 D HN 0.702 nan 8.370 nan 0.000 0.429 179 L N -0.531 120.503 121.223 -0.314 0.000 2.472 179 L HA 0.444 4.784 4.340 0.000 0.000 0.260 179 L C -0.447 176.209 176.870 -0.357 0.000 0.963 179 L CA -1.047 53.667 54.840 -0.209 0.000 0.829 179 L CB 1.639 43.622 42.059 -0.126 0.000 1.348 179 L HN -0.182 nan 8.230 nan 0.000 0.408 180 Y N 0.190 120.286 120.300 -0.340 0.000 2.453 180 Y HA 0.664 5.214 4.550 0.000 0.000 0.326 180 Y C 0.314 175.876 175.900 -0.562 0.000 1.186 180 Y CA -0.345 57.432 58.100 -0.539 0.000 1.200 180 Y CB 2.286 40.200 38.460 -0.909 0.000 1.247 180 Y HN 0.372 nan 8.280 nan 0.000 0.482 181 T N 3.791 118.301 114.554 -0.073 0.000 2.993 181 T HA 0.654 5.004 4.350 0.000 0.000 0.312 181 T C -1.651 173.148 174.700 0.164 0.000 1.115 181 T CA -0.703 61.433 62.100 0.060 0.000 1.027 181 T CB 1.250 70.148 68.868 0.050 0.000 1.116 181 T HN 0.508 nan 8.240 nan 0.000 0.464 182 L N -0.363 121.005 121.223 0.240 0.000 2.671 182 L HA 1.008 5.348 4.340 0.000 0.000 0.259 182 L C -0.937 176.077 176.870 0.239 0.000 1.021 182 L CA -0.698 54.289 54.840 0.245 0.000 0.871 182 L CB 1.679 43.910 42.059 0.287 0.000 1.472 182 L HN 0.506 nan 8.230 nan 0.000 0.410 183 S N -0.134 115.741 115.700 0.292 0.000 2.599 183 S HA 0.855 5.325 4.470 0.000 0.000 0.287 183 S C -1.103 173.763 174.600 0.444 0.000 1.105 183 S CA -0.590 57.799 58.200 0.315 0.000 0.899 183 S CB 1.822 65.174 63.200 0.253 0.000 1.100 183 S HN 0.921 nan 8.310 nan 0.000 0.482 184 S N 0.936 116.870 115.700 0.391 0.000 2.513 184 S HA 0.733 5.203 4.470 0.000 0.000 0.299 184 S C -0.867 173.989 174.600 0.425 0.000 1.087 184 S CA -0.482 57.958 58.200 0.401 0.000 1.012 184 S CB 1.464 64.923 63.200 0.432 0.000 1.044 184 S HN 0.629 nan 8.310 nan 0.000 0.485 185 S N 2.875 118.722 115.700 0.245 0.000 2.503 185 S HA 0.797 5.267 4.470 0.000 0.000 0.301 185 S C -1.251 173.163 174.600 -0.311 0.000 1.087 185 S CA -0.539 57.695 58.200 0.057 0.000 1.042 185 S CB 1.405 64.728 63.200 0.206 0.000 1.043 185 S HN 0.887 nan 8.310 nan 0.000 0.489 186 V N 4.125 123.693 119.914 -0.577 0.000 2.686 186 V HA 0.714 4.834 4.120 0.000 0.000 0.306 186 V C -0.953 174.819 176.094 -0.537 0.000 1.065 186 V CA -0.141 61.672 62.300 -0.812 0.000 0.894 186 V CB 2.284 33.121 31.823 -1.644 0.000 1.004 186 V HN 1.016 nan 8.190 nan 0.000 0.424 187 T N 6.114 120.426 114.554 -0.403 0.000 2.824 187 T HA 0.738 5.088 4.350 0.000 0.000 0.282 187 T C -0.595 173.965 174.700 -0.234 0.000 0.993 187 T CA -0.308 61.627 62.100 -0.276 0.000 0.967 187 T CB 1.416 70.173 68.868 -0.186 0.000 0.960 187 T HN 1.128 nan 8.240 nan 0.000 0.441 188 V N 1.243 121.041 119.914 -0.193 0.000 3.130 188 V HA 0.795 4.916 4.120 0.000 0.000 0.310 188 V C -3.178 172.880 176.094 -0.060 0.000 1.158 188 V CA -3.428 58.799 62.300 -0.121 0.000 1.029 188 V CB 1.729 33.486 31.823 -0.111 0.000 1.057 188 V HN 0.466 nan 8.190 nan 0.000 0.436 189 P HA 0.165 nan 4.420 nan 0.000 0.264 189 P C 1.055 178.383 177.300 0.046 0.000 1.193 189 P CA 0.679 63.783 63.100 0.008 0.000 0.763 189 P CB 0.917 32.626 31.700 0.014 0.000 0.810 190 S N 2.035 117.766 115.700 0.052 0.000 2.387 190 S HA -0.216 4.254 4.470 0.000 0.000 0.230 190 S C 1.855 176.533 174.600 0.130 0.000 1.035 190 S CA 1.712 59.975 58.200 0.105 0.000 1.014 190 S CB -1.399 61.850 63.200 0.081 0.000 0.836 190 S HN 0.535 nan 8.310 nan 0.000 0.466 191 S N 2.213 117.962 115.700 0.081 0.000 2.447 191 S HA -0.069 4.401 4.470 0.000 0.000 0.233 191 S C 1.898 176.543 174.600 0.075 0.000 1.006 191 S CA 1.001 59.240 58.200 0.065 0.000 0.957 191 S CB -0.841 62.382 63.200 0.039 0.000 0.773 191 S HN 0.807 nan 8.310 nan 0.000 0.507 192 S N -1.259 114.501 115.700 0.100 0.000 2.527 192 S HA 0.146 4.616 4.470 0.000 0.000 0.222 192 S C -0.051 174.661 174.600 0.187 0.000 0.985 192 S CA -0.618 57.647 58.200 0.109 0.000 0.921 192 S CB -0.488 62.766 63.200 0.090 0.000 0.772 192 S HN 0.754 nan 8.310 nan 0.000 0.529 193 W N 2.705 124.003 121.300 -0.002 0.000 2.736 193 W HA 0.586 5.246 4.660 0.000 0.000 0.335 193 W C -2.557 173.966 176.519 0.007 0.000 1.059 193 W CA -2.107 55.241 57.345 0.004 0.000 1.226 193 W CB 1.825 31.285 29.460 -0.001 0.000 1.416 193 W HN -0.156 nan 8.180 nan 0.000 0.505 194 P HA -0.020 nan 4.420 nan 0.000 0.257 194 P C 1.082 178.220 177.300 -0.270 0.000 1.325 194 P CA 0.810 63.387 63.100 -0.871 0.000 0.850 194 P CB 0.172 31.189 31.700 -1.138 0.000 1.324 195 S N 0.128 115.749 115.700 -0.131 0.000 2.365 195 S HA -0.161 4.309 4.470 0.000 0.000 0.225 195 S C 0.853 175.452 174.600 -0.001 0.000 1.039 195 S CA 0.862 59.030 58.200 -0.054 0.000 1.033 195 S CB -0.940 62.248 63.200 -0.021 0.000 0.887 195 S HN 0.289 nan 8.310 nan 0.000 0.447 196 E N 1.513 121.745 120.200 0.054 0.000 2.174 196 E HA 0.358 4.708 4.350 0.000 0.000 0.282 196 E C -0.441 176.251 176.600 0.152 0.000 0.992 196 E CA -0.345 56.108 56.400 0.088 0.000 0.803 196 E CB 1.345 31.101 29.700 0.094 0.000 1.090 196 E HN 0.230 nan 8.360 nan 0.000 0.396 197 T N 1.726 116.359 114.554 0.130 0.000 2.903 197 T HA 0.138 4.488 4.350 0.000 0.000 0.314 197 T C -0.486 174.352 174.700 0.230 0.000 1.078 197 T CA -0.174 62.032 62.100 0.176 0.000 1.114 197 T CB 0.331 69.271 68.868 0.121 0.000 0.987 197 T HN 0.150 nan 8.240 nan 0.000 0.548 198 V N 4.712 124.802 119.914 0.294 0.000 2.532 198 V HA 0.455 4.575 4.120 0.000 0.000 0.294 198 V C -0.239 176.052 176.094 0.329 0.000 1.036 198 V CA -0.739 61.736 62.300 0.291 0.000 0.876 198 V CB 2.149 34.095 31.823 0.206 0.000 1.012 198 V HN 1.087 nan 8.190 nan 0.000 0.432 199 T N 3.265 118.001 114.554 0.303 0.000 2.900 199 T HA 0.506 4.856 4.350 0.000 0.000 0.295 199 T C -0.392 174.286 174.700 -0.035 0.000 1.044 199 T CA -0.521 61.676 62.100 0.162 0.000 0.995 199 T CB 1.724 70.635 68.868 0.072 0.000 1.072 199 T HN 0.925 nan 8.240 nan 0.000 0.473 200 C N 2.169 121.225 119.300 -0.406 0.000 2.376 200 C HA 0.839 5.299 4.460 0.000 0.000 0.335 200 C C -0.463 174.224 174.990 -0.505 0.000 1.229 200 C CA -1.096 57.334 59.018 -0.980 0.000 1.867 200 C CB -0.533 26.285 27.740 -1.536 0.000 2.319 200 C HN 0.891 nan 8.230 nan 0.000 0.515 201 N N 1.706 120.130 118.700 -0.459 0.000 2.417 201 N HA 0.595 5.335 4.740 0.000 0.000 0.274 201 N C -1.181 174.171 175.510 -0.263 0.000 0.987 201 N CA -0.537 52.352 53.050 -0.268 0.000 0.912 201 N CB 1.873 40.251 38.487 -0.180 0.000 1.177 201 N HN 0.634 nan 8.380 nan 0.000 0.490 202 V N 1.090 120.878 119.914 -0.210 0.000 2.334 202 V HA 0.740 4.860 4.120 0.000 0.000 0.281 202 V C -0.150 175.860 176.094 -0.139 0.000 1.016 202 V CA -0.886 61.299 62.300 -0.190 0.000 0.832 202 V CB 0.953 32.657 31.823 -0.198 0.000 0.999 202 V HN 0.820 nan 8.190 nan 0.000 0.439 203 A N 3.542 126.288 122.820 -0.124 0.000 2.292 203 A HA 0.636 4.956 4.320 0.000 0.000 0.319 203 A C -0.324 177.227 177.584 -0.055 0.000 1.206 203 A CA -0.428 51.560 52.037 -0.081 0.000 0.835 203 A CB 0.377 19.331 19.000 -0.078 0.000 1.164 203 A HN 0.976 nan 8.150 nan 0.000 0.505 204 H N 4.613 123.591 119.070 -0.153 0.000 2.675 204 H HA 0.266 4.822 4.556 0.000 0.000 0.258 204 H C -2.256 173.011 175.328 -0.101 0.000 1.271 204 H CA -1.902 54.046 56.048 -0.166 0.000 1.462 204 H CB 1.411 31.071 29.762 -0.171 0.000 1.467 204 H HN 0.398 nan 8.280 nan 0.000 0.501 205 P HA -0.240 nan 4.420 nan 0.000 0.217 205 P C 1.479 178.590 177.300 -0.314 0.000 1.162 205 P CA 2.337 65.297 63.100 -0.233 0.000 0.901 205 P CB 0.178 31.775 31.700 -0.172 0.000 0.793 206 A N -0.299 122.205 122.820 -0.526 0.000 1.948 206 A HA -0.227 4.093 4.320 0.000 0.000 0.220 206 A C 2.179 179.597 177.584 -0.276 0.000 1.177 206 A CA 2.604 54.398 52.037 -0.406 0.000 0.636 206 A CB -1.485 17.251 19.000 -0.439 0.000 0.815 206 A HN 0.395 nan 8.150 nan 0.000 0.449 207 S N -2.459 113.042 115.700 -0.332 0.000 2.540 207 S HA 0.287 4.757 4.470 0.000 0.000 0.218 207 S C 0.562 175.144 174.600 -0.030 0.000 0.977 207 S CA 0.768 58.944 58.200 -0.040 0.000 0.918 207 S CB -0.245 63.068 63.200 0.188 0.000 0.806 207 S HN 0.836 nan 8.310 nan 0.000 0.496 208 S N 1.425 117.075 115.700 -0.084 0.000 3.614 208 S HA -0.132 4.338 4.470 0.000 0.000 0.360 208 S C 0.286 174.874 174.600 -0.021 0.000 1.023 208 S CA 0.983 59.153 58.200 -0.051 0.000 1.114 208 S CB -2.576 60.605 63.200 -0.033 0.000 0.907 208 S HN 1.172 nan 8.310 nan 0.000 0.470 209 T N -1.641 112.910 114.554 -0.006 0.000 2.887 209 T HA 0.733 5.083 4.350 0.000 0.000 0.288 209 T C -0.906 173.789 174.700 -0.009 0.000 1.021 209 T CA -0.916 61.188 62.100 0.007 0.000 1.000 209 T CB 2.476 71.367 68.868 0.038 0.000 1.034 209 T HN 0.309 nan 8.240 nan 0.000 0.467 210 K N 2.288 122.673 120.400 -0.025 0.000 2.668 210 K HA 0.555 4.875 4.320 0.000 0.000 0.246 210 K C -1.011 175.558 176.600 -0.052 0.000 0.976 210 K CA -0.803 55.456 56.287 -0.046 0.000 0.902 210 K CB 1.573 34.044 32.500 -0.048 0.000 1.172 210 K HN 0.777 nan 8.250 nan 0.000 0.452 211 V N -0.252 119.620 119.914 -0.070 0.000 2.815 211 V HA 0.658 4.778 4.120 0.000 0.000 0.314 211 V C -0.772 175.266 176.094 -0.093 0.000 1.064 211 V CA -0.677 61.581 62.300 -0.071 0.000 0.952 211 V CB 1.879 33.659 31.823 -0.071 0.000 1.020 211 V HN 0.635 nan 8.190 nan 0.000 0.439 212 D N 1.830 122.185 120.400 -0.076 0.000 2.299 212 D HA 0.663 5.303 4.640 0.000 0.000 0.243 212 D C -0.915 175.344 176.300 -0.067 0.000 0.982 212 D CA -0.403 53.546 54.000 -0.085 0.000 0.924 212 D CB 2.223 42.990 40.800 -0.055 0.000 1.238 212 D HN 0.680 nan 8.370 nan 0.000 0.484 213 K N 1.289 121.645 120.400 -0.072 0.000 2.731 213 K HA 0.145 4.465 4.320 0.000 0.000 0.257 213 K C -0.985 175.630 176.600 0.026 0.000 1.032 213 K CA -0.552 55.721 56.287 -0.022 0.000 0.983 213 K CB 0.902 33.380 32.500 -0.036 0.000 1.248 213 K HN 0.223 nan 8.250 nan 0.000 0.484 214 K N 4.646 125.086 120.400 0.067 0.000 2.382 214 K HA 0.192 4.512 4.320 0.000 0.000 0.275 214 K C -0.308 176.404 176.600 0.187 0.000 1.009 214 K CA -0.313 56.051 56.287 0.128 0.000 0.970 214 K CB 0.487 33.054 32.500 0.113 0.000 0.934 214 K HN 0.513 nan 8.250 nan 0.000 0.479 215 I N 6.541 127.278 120.570 0.278 0.000 2.306 215 I HA 0.118 4.288 4.170 0.000 0.000 0.288 215 I C 0.022 176.457 176.117 0.529 0.000 1.036 215 I CA -0.594 60.913 61.300 0.344 0.000 1.221 215 I CB 0.433 38.608 38.000 0.292 0.000 1.385 215 I HN 0.362 nan 8.210 nan 0.000 0.472 216 V N 5.940 126.093 119.914 0.398 0.000 2.815 216 V HA 0.725 4.845 4.120 0.000 0.000 0.314 216 V C -2.374 173.914 176.094 0.324 0.000 1.064 216 V CA -2.031 60.450 62.300 0.301 0.000 0.952 216 V CB 1.541 33.434 31.823 0.116 0.000 1.020 216 V HN 0.514 nan 8.190 nan 0.000 0.439 217 P HA 0.207 nan 4.420 nan 0.000 0.269 217 P C -0.477 176.885 177.300 0.103 0.000 1.209 217 P CA -0.202 62.972 63.100 0.124 0.000 0.776 217 P CB 0.525 32.111 31.700 -0.190 0.000 0.876 218 R N 1.699 122.275 120.500 0.128 0.000 2.590 218 R HA 0.067 4.407 4.340 0.000 0.000 0.274 218 R C 0.954 177.281 176.300 0.045 0.000 1.061 218 R CA -0.277 55.873 56.100 0.084 0.000 1.081 218 R CB -0.043 30.307 30.300 0.083 0.000 0.984 218 R HN 0.565 nan 8.270 nan 0.000 0.448 219 D N 0.000 120.420 120.400 0.033 0.000 6.856 219 D HA 0.000 4.640 4.640 0.000 0.000 0.175 219 D CA 0.000 54.010 54.000 0.017 0.000 0.868 219 D CB 0.000 40.810 40.800 0.016 0.000 0.688 219 D HN 0.000 nan 8.370 nan 0.000 0.683