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 1wu1_1_A DATA FIRST_RESID 16 DATA SEQUENCE IVGGQEcKDG EcPWQALLIN EENEGFcGGT ILSEFYILTA AHcLYAKRFK DATA SEQUENCE VRVGDRNTEQ EEGGEAVHEV EVVIKHNRFT KETYDFDIAV LRLKTPITFR DATA SEQUENCE MNVAPACLER DWAESMTQKT GIVSGFGRTH XEKGRQSTRL KMLEVPYVDR DATA SEQUENCE NScKLSSSFI ITQNMFcAGT KQEDAcQGDS GGPHVTRFKD TYFVTGIVSW DATA SEQUENCE GEGXcARGKY GIYTKVTAFL KWIDRSMK 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.105 176.117 -0.019 0.000 1.063 16 I CA 0.000 61.292 61.300 -0.013 0.000 1.566 16 I CB 0.000 37.982 38.000 -0.030 0.000 1.214 17 V N 4.340 124.256 119.914 0.002 0.000 2.398 17 V HA 0.841 4.954 4.120 -0.013 0.000 0.286 17 V C 0.845 176.950 176.094 0.018 0.000 1.026 17 V CA 0.812 63.120 62.300 0.013 0.000 0.868 17 V CB 0.886 32.730 31.823 0.036 0.000 0.982 17 V HN 1.238 nan 8.190 nan 0.000 0.443 18 G N 4.140 112.951 108.800 0.018 0.000 2.512 18 G HA2 0.305 4.258 3.960 -0.013 0.000 0.254 18 G HA3 0.305 4.258 3.960 -0.013 0.000 0.254 18 G C 0.649 175.549 174.900 0.001 0.000 1.199 18 G CA -0.175 44.934 45.100 0.016 0.000 0.941 18 G HN 2.411 nan 8.290 nan 0.000 0.569 19 G N -1.699 107.102 108.800 0.001 0.000 2.697 19 G HA2 0.287 4.239 3.960 -0.013 0.000 0.240 19 G HA3 0.287 4.239 3.960 -0.013 0.000 0.240 19 G C -0.205 174.684 174.900 -0.018 0.000 1.346 19 G CA 1.334 46.429 45.100 -0.010 0.000 0.887 19 G HN 1.796 nan 8.290 nan 0.000 0.569 20 Q N -0.739 119.043 119.800 -0.030 0.000 2.528 20 Q HA 0.623 4.956 4.340 -0.013 0.000 0.289 20 Q C -0.420 175.545 176.000 -0.059 0.000 1.091 20 Q CA -0.919 54.863 55.803 -0.035 0.000 0.797 20 Q CB 1.984 30.705 28.738 -0.028 0.000 1.466 20 Q HN 0.687 nan 8.270 nan 0.000 0.436 21 E N 0.204 120.367 120.200 -0.061 0.000 2.398 21 E HA 0.095 4.438 4.350 -0.013 0.000 0.263 21 E C -0.852 175.689 176.600 -0.098 0.000 1.046 21 E CA -0.234 56.115 56.400 -0.086 0.000 0.908 21 E CB 0.627 30.286 29.700 -0.068 0.000 0.963 21 E HN 0.411 nan 8.360 nan 0.000 0.431 22 c N 4.677 123.194 118.600 -0.138 0.000 2.629 22 c HA 0.149 4.711 4.570 -0.013 0.000 0.410 22 c C 0.508 174.524 174.090 -0.125 0.000 1.339 22 c CA -0.643 55.595 56.329 -0.151 0.000 1.810 22 c CB -0.582 41.801 42.510 -0.211 0.000 2.549 22 c HN 0.513 nan 8.230 nan 0.000 0.589 23 K N 1.645 121.980 120.400 -0.109 0.000 2.098 23 K HA 0.199 4.511 4.320 -0.013 0.000 0.244 23 K C -0.015 176.524 176.600 -0.101 0.000 1.014 23 K CA -0.554 55.682 56.287 -0.085 0.000 0.917 23 K CB 0.372 32.833 32.500 -0.065 0.000 1.072 23 K HN 0.634 nan 8.250 nan 0.000 0.477 24 D N 0.282 120.635 120.400 -0.079 0.000 2.793 24 D HA -0.002 4.631 4.640 -0.013 0.000 0.230 24 D C 1.002 177.240 176.300 -0.104 0.000 1.139 24 D CA 2.142 56.094 54.000 -0.080 0.000 0.838 24 D CB -0.086 40.682 40.800 -0.054 0.000 1.149 24 D HN 0.674 nan 8.370 nan 0.000 0.526 25 G N 3.435 112.153 108.800 -0.137 0.000 2.176 25 G HA2 -0.332 3.621 3.960 -0.013 0.000 0.253 25 G HA3 -0.332 3.621 3.960 -0.013 0.000 0.253 25 G C 0.981 175.730 174.900 -0.251 0.000 0.979 25 G CA 0.505 45.504 45.100 -0.167 0.000 0.641 25 G HN 0.584 nan 8.290 nan 0.000 0.530 26 E N -1.083 118.954 120.200 -0.272 0.000 2.276 26 E HA 0.146 4.489 4.350 -0.013 0.000 0.193 26 E C 0.772 177.017 176.600 -0.593 0.000 0.983 26 E CA 0.925 57.128 56.400 -0.329 0.000 0.861 26 E CB 0.250 29.823 29.700 -0.212 0.000 0.817 26 E HN 0.488 nan 8.360 nan 0.000 0.485 27 c N 2.100 120.315 118.600 -0.642 0.000 2.987 27 c HA 0.250 4.812 4.570 -0.013 0.000 0.262 27 c C -1.655 171.798 174.090 -1.062 0.000 1.531 27 c CA -1.081 54.689 56.329 -0.932 0.000 1.571 27 c CB -0.145 42.063 42.510 -0.503 0.000 2.381 27 c HN 0.282 nan 8.230 nan 0.000 0.519 28 P HA -0.037 nan 4.420 nan 0.000 0.236 28 P C 0.775 177.818 177.300 -0.428 0.000 1.177 28 P CA 0.964 63.681 63.100 -0.639 0.000 0.773 28 P CB -0.050 31.368 31.700 -0.470 0.000 0.878 29 W N -0.392 120.859 121.300 -0.082 0.000 3.256 29 W HA 0.386 5.038 4.660 -0.013 0.000 0.269 29 W C 0.529 177.044 176.519 -0.008 0.000 1.310 29 W CA -0.642 56.672 57.345 -0.052 0.000 1.673 29 W CB -1.431 27.996 29.460 -0.055 0.000 1.115 29 W HN -0.112 nan 8.180 nan 0.000 0.686 30 Q N 2.497 122.288 119.800 -0.015 0.000 2.286 30 Q HA 0.526 4.858 4.340 -0.013 0.000 0.257 30 Q C -0.359 175.701 176.000 0.101 0.000 0.941 30 Q CA 0.030 55.884 55.803 0.084 0.000 0.912 30 Q CB 1.147 29.879 28.738 -0.010 0.000 1.192 30 Q HN 0.225 nan 8.270 nan 0.000 0.410 31 A N 3.756 126.647 122.820 0.119 0.000 2.330 31 A HA 0.759 5.072 4.320 -0.013 0.000 0.329 31 A C -1.695 175.931 177.584 0.069 0.000 1.135 31 A CA -0.738 51.348 52.037 0.083 0.000 0.817 31 A CB 1.211 20.251 19.000 0.067 0.000 1.269 31 A HN 0.696 nan 8.150 nan 0.000 0.469 32 L N 1.606 122.829 121.223 -0.000 0.000 2.356 32 L HA 0.557 4.890 4.340 -0.013 0.000 0.277 32 L C -0.969 175.797 176.870 -0.173 0.000 0.996 32 L CA -0.319 54.460 54.840 -0.102 0.000 0.822 32 L CB 1.298 43.213 42.059 -0.240 0.000 1.256 32 L HN 0.620 nan 8.230 nan 0.000 0.413 33 L N 6.264 127.288 121.223 -0.333 0.000 2.331 33 L HA 0.503 4.836 4.340 -0.013 0.000 0.278 33 L C -0.080 176.491 176.870 -0.498 0.000 1.106 33 L CA -0.497 54.071 54.840 -0.454 0.000 0.824 33 L CB 0.784 42.299 42.059 -0.907 0.000 1.142 33 L HN 0.631 nan 8.230 nan 0.000 0.443 34 I N -0.190 120.335 120.570 -0.075 0.000 2.608 34 I HA 0.507 4.670 4.170 -0.013 0.000 0.295 34 I C -0.399 175.955 176.117 0.394 0.000 1.049 34 I CA -0.953 60.420 61.300 0.122 0.000 1.063 34 I CB 1.905 39.928 38.000 0.038 0.000 1.248 34 I HN 0.583 nan 8.210 nan 0.000 0.424 35 N N 3.354 122.309 118.700 0.425 0.000 2.374 35 N HA 0.170 4.903 4.740 -0.013 0.000 0.284 35 N C 0.422 176.027 175.510 0.158 0.000 1.280 35 N CA -0.215 53.009 53.050 0.290 0.000 0.963 35 N CB 0.273 38.830 38.487 0.117 0.000 1.141 35 N HN 0.740 nan 8.380 nan 0.000 0.565 36 E N -1.283 118.972 120.200 0.092 0.000 2.085 36 E HA -0.191 4.151 4.350 -0.013 0.000 0.194 36 E C 1.482 178.109 176.600 0.045 0.000 0.994 36 E CA 1.989 58.423 56.400 0.056 0.000 0.801 36 E CB -0.356 29.362 29.700 0.031 0.000 0.743 36 E HN 0.830 nan 8.360 nan 0.000 0.453 37 E N 1.012 121.238 120.200 0.043 0.000 2.533 37 E HA -0.102 4.241 4.350 -0.013 0.000 0.201 37 E C 0.781 177.405 176.600 0.039 0.000 1.097 37 E CA 0.737 57.158 56.400 0.035 0.000 0.887 37 E CB -1.267 28.452 29.700 0.032 0.000 0.855 37 E HN 0.302 nan 8.360 nan 0.000 0.540 38 N N -1.892 116.840 118.700 0.054 0.000 2.725 38 N HA -0.184 4.548 4.740 -0.013 0.000 0.249 38 N C -0.123 175.403 175.510 0.027 0.000 1.103 38 N CA 1.888 54.961 53.050 0.038 0.000 0.707 38 N CB -2.085 36.410 38.487 0.014 0.000 1.043 38 N HN 1.508 nan 8.380 nan 0.000 0.553 39 E N -0.461 119.776 120.200 0.061 0.000 2.166 39 E HA 0.649 4.992 4.350 -0.013 0.000 0.275 39 E C 0.763 177.419 176.600 0.092 0.000 0.941 39 E CA -0.209 56.224 56.400 0.056 0.000 0.784 39 E CB 1.066 30.809 29.700 0.071 0.000 1.115 39 E HN 1.135 nan 8.360 nan 0.000 0.399 40 G N 0.499 109.300 108.800 0.002 0.000 2.313 40 G HA2 0.391 4.344 3.960 -0.013 0.000 0.250 40 G HA3 0.391 4.344 3.960 -0.013 0.000 0.250 40 G C 0.341 175.288 174.900 0.079 0.000 1.281 40 G CA 0.414 45.480 45.100 -0.057 0.000 0.917 40 G HN 1.119 nan 8.290 nan 0.000 0.501 41 F N -0.445 119.485 119.950 -0.032 0.000 2.784 41 F HA 0.608 5.128 4.527 -0.011 0.000 0.323 41 F C 0.295 176.080 175.800 -0.026 0.000 1.085 41 F CA -1.340 56.648 58.000 -0.020 0.000 1.196 41 F CB 0.151 39.134 39.000 -0.029 0.000 1.053 41 F HN 0.503 nan 8.300 nan 0.000 0.578 42 c N 0.212 118.499 118.600 -0.521 0.000 3.292 42 c HA 0.742 5.305 4.570 -0.013 0.000 0.338 42 c C 0.425 174.320 174.090 -0.325 0.000 1.323 42 c CA -0.515 55.586 56.329 -0.381 0.000 1.232 42 c CB 1.199 43.409 42.510 -0.500 0.000 1.517 42 c HN 0.707 nan 8.230 nan 0.000 0.470 43 G N -0.178 108.529 108.800 -0.155 0.000 2.667 43 G HA2 0.875 4.827 3.960 -0.013 0.000 0.310 43 G HA3 0.875 4.827 3.960 -0.013 0.000 0.310 43 G C -0.456 174.414 174.900 -0.049 0.000 1.259 43 G CA 0.103 45.176 45.100 -0.046 0.000 1.019 43 G HN 1.465 nan 8.290 nan 0.000 0.496 44 G N -2.019 106.799 108.800 0.030 0.000 2.608 44 G HA2 0.553 4.506 3.960 -0.013 0.000 0.291 44 G HA3 0.553 4.506 3.960 -0.013 0.000 0.291 44 G C -1.397 173.578 174.900 0.125 0.000 1.425 44 G CA -0.379 44.755 45.100 0.058 0.000 0.787 44 G HN 0.685 nan 8.290 nan 0.000 0.484 45 T N 1.029 115.671 114.554 0.147 0.000 2.812 45 T HA 0.470 4.812 4.350 -0.013 0.000 0.282 45 T C 0.249 175.057 174.700 0.180 0.000 0.990 45 T CA -0.214 62.002 62.100 0.194 0.000 0.960 45 T CB 1.291 70.261 68.868 0.170 0.000 0.948 45 T HN 0.433 nan 8.240 nan 0.000 0.438 46 I N 3.828 124.518 120.570 0.200 0.000 2.598 46 I HA 0.071 4.233 4.170 -0.013 0.000 0.284 46 I C 1.005 177.229 176.117 0.178 0.000 1.140 46 I CA 0.156 61.566 61.300 0.184 0.000 1.420 46 I CB 0.650 38.757 38.000 0.179 0.000 1.387 46 I HN 0.620 nan 8.210 nan 0.000 0.553 47 L N 5.193 126.536 121.223 0.199 0.000 2.537 47 L HA 0.183 4.516 4.340 -0.013 0.000 0.224 47 L C 0.716 177.712 176.870 0.209 0.000 1.065 47 L CA 0.193 55.142 54.840 0.181 0.000 0.860 47 L CB -0.050 42.120 42.059 0.186 0.000 1.086 47 L HN 0.795 nan 8.230 nan 0.000 0.482 48 S N -1.917 113.960 115.700 0.295 0.000 2.683 48 S HA 0.110 4.573 4.470 -0.013 0.000 0.269 48 S C 0.218 175.043 174.600 0.375 0.000 1.165 48 S CA -0.502 57.925 58.200 0.377 0.000 0.840 48 S CB 0.993 64.410 63.200 0.362 0.000 1.169 48 S HN 0.230 nan 8.310 nan 0.000 0.490 49 E N -0.022 120.308 120.200 0.216 0.000 2.338 49 E HA 0.002 4.344 4.350 -0.013 0.000 0.197 49 E C 0.432 176.753 176.600 -0.465 0.000 1.007 49 E CA 1.127 57.339 56.400 -0.313 0.000 0.849 49 E CB -0.476 28.807 29.700 -0.695 0.000 0.774 49 E HN 0.524 nan 8.360 nan 0.000 0.506 50 F N -0.595 119.316 119.950 -0.065 0.000 2.704 50 F HA 0.302 4.821 4.527 -0.013 0.000 0.304 50 F C -0.209 175.306 175.800 -0.476 0.000 1.094 50 F CA -0.180 57.637 58.000 -0.304 0.000 1.275 50 F CB 0.669 39.391 39.000 -0.463 0.000 1.073 50 F HN -0.151 nan 8.300 nan 0.000 0.586 51 Y N 0.391 120.804 120.300 0.187 0.000 2.396 51 Y HA 0.521 5.063 4.550 -0.013 0.000 0.332 51 Y C -0.513 175.458 175.900 0.118 0.000 1.034 51 Y CA -1.287 56.899 58.100 0.143 0.000 1.057 51 Y CB 1.680 40.218 38.460 0.130 0.000 1.220 51 Y HN -0.375 nan 8.280 nan 0.000 0.440 52 I N 4.480 125.212 120.570 0.270 0.000 2.474 52 I HA 0.307 4.469 4.170 -0.013 0.000 0.294 52 I C -0.830 175.407 176.117 0.199 0.000 1.005 52 I CA -0.964 60.453 61.300 0.195 0.000 1.113 52 I CB 1.733 39.817 38.000 0.140 0.000 1.289 52 I HN 0.441 nan 8.210 nan 0.000 0.436 53 L N 5.591 126.919 121.223 0.174 0.000 2.289 53 L HA 0.664 4.997 4.340 -0.013 0.000 0.285 53 L C 0.084 177.024 176.870 0.116 0.000 1.049 53 L CA 0.767 55.705 54.840 0.163 0.000 0.804 53 L CB 1.424 43.585 42.059 0.170 0.000 1.195 53 L HN 0.811 nan 8.230 nan 0.000 0.428 54 T N 3.001 117.607 114.554 0.087 0.000 2.647 54 T HA 0.829 5.171 4.350 -0.013 0.000 0.295 54 T C -1.307 173.377 174.700 -0.027 0.000 1.126 54 T CA -0.065 62.042 62.100 0.012 0.000 1.040 54 T CB 1.158 69.995 68.868 -0.052 0.000 1.472 54 T HN 0.837 nan 8.240 nan 0.000 0.500 55 A N 0.428 123.183 122.820 -0.109 0.000 2.306 55 A HA 0.757 5.069 4.320 -0.013 0.000 0.314 55 A C 1.409 178.831 177.584 -0.271 0.000 1.164 55 A CA 0.210 52.159 52.037 -0.147 0.000 0.822 55 A CB 0.500 19.414 19.000 -0.143 0.000 1.130 55 A HN 1.148 nan 8.150 nan 0.000 0.496 56 A N 1.150 123.754 122.820 -0.360 0.000 1.877 56 A HA -0.189 4.123 4.320 -0.013 0.000 0.216 56 A C 1.884 179.071 177.584 -0.662 0.000 1.186 56 A CA 1.926 53.605 52.037 -0.597 0.000 0.620 56 A CB -1.219 17.214 19.000 -0.944 0.000 0.822 56 A HN 1.178 nan 8.150 nan 0.000 0.443 57 H N -0.992 117.667 119.070 -0.685 0.000 2.492 57 H HA -0.182 4.366 4.556 -0.013 0.000 0.296 57 H C 1.801 177.150 175.328 0.034 0.000 1.095 57 H CA 1.678 57.638 56.048 -0.146 0.000 1.281 57 H CB -0.703 29.073 29.762 0.023 0.000 1.374 57 H HN 0.434 nan 8.280 nan 0.000 0.545 58 c N 1.122 119.418 118.600 -0.507 0.000 2.446 58 c HA 0.028 4.591 4.570 -0.013 0.000 0.279 58 c C 2.813 176.835 174.090 -0.113 0.000 1.366 58 c CA 0.203 56.371 56.329 -0.269 0.000 1.763 58 c CB -0.857 41.470 42.510 -0.305 0.000 1.929 58 c HN 0.527 nan 8.230 nan 0.000 0.509 59 L N -0.898 120.165 121.223 -0.266 0.000 2.675 59 L HA -0.021 4.312 4.340 -0.013 0.000 0.238 59 L C 0.077 176.691 176.870 -0.428 0.000 1.155 59 L CA 0.737 55.383 54.840 -0.322 0.000 0.881 59 L CB -0.627 41.222 42.059 -0.350 0.000 1.008 59 L HN 0.452 nan 8.230 nan 0.000 0.443 60 Y N 0.467 120.757 120.300 -0.017 0.000 2.723 60 Y HA 0.481 5.028 4.550 -0.005 0.000 0.374 60 Y C 1.114 176.978 175.900 -0.061 0.000 1.062 60 Y CA -0.963 57.137 58.100 0.000 0.000 1.321 60 Y CB -0.026 38.463 38.460 0.048 0.000 1.405 60 Y HN 0.051 nan 8.280 nan 0.000 0.583 61 A N 0.831 123.368 122.820 -0.472 0.000 2.624 61 A HA 0.175 4.487 4.320 -0.013 0.000 0.231 61 A C 1.694 179.237 177.584 -0.068 0.000 1.034 61 A CA 0.912 52.725 52.037 -0.374 0.000 0.754 61 A CB 0.157 18.739 19.000 -0.697 0.000 0.953 61 A HN 0.763 nan 8.150 nan 0.000 0.509 62 K N 1.216 121.601 120.400 -0.025 0.000 2.026 62 K HA 0.273 4.586 4.320 -0.013 0.000 0.208 62 K C 1.254 177.887 176.600 0.055 0.000 1.048 62 K CA 2.641 58.942 56.287 0.022 0.000 0.929 62 K CB -0.810 31.693 32.500 0.006 0.000 0.713 62 K HN 1.993 nan 8.250 nan 0.000 0.439 63 R N -0.804 119.739 120.500 0.071 0.000 2.668 63 R HA 0.743 5.075 4.340 -0.013 0.000 0.272 63 R C -0.712 175.682 176.300 0.156 0.000 1.019 63 R CA -0.335 55.778 56.100 0.022 0.000 0.894 63 R CB 0.456 30.731 30.300 -0.042 0.000 1.228 63 R HN 1.004 nan 8.270 nan 0.000 0.460 64 F N -1.171 118.826 119.950 0.078 0.000 2.686 64 F HA 0.834 5.353 4.527 -0.014 0.000 0.311 64 F C -0.493 175.368 175.800 0.101 0.000 1.128 64 F CA -1.326 56.765 58.000 0.152 0.000 0.946 64 F CB 1.677 40.885 39.000 0.346 0.000 1.336 64 F HN 0.622 nan 8.300 nan 0.000 0.457 65 K N 0.581 121.169 120.400 0.312 0.000 2.346 65 K HA 0.838 5.150 4.320 -0.013 0.000 0.238 65 K C -1.767 174.975 176.600 0.237 0.000 1.039 65 K CA -1.269 55.129 56.287 0.185 0.000 0.861 65 K CB 2.685 35.246 32.500 0.102 0.000 1.278 65 K HN 0.526 nan 8.250 nan 0.000 0.460 66 V N 1.713 121.728 119.914 0.168 0.000 2.409 66 V HA 0.399 4.512 4.120 -0.013 0.000 0.291 66 V C -0.571 175.589 176.094 0.110 0.000 1.020 66 V CA -0.749 61.627 62.300 0.127 0.000 0.848 66 V CB 1.337 33.239 31.823 0.133 0.000 0.990 66 V HN 0.578 nan 8.190 nan 0.000 0.430 67 R N 3.542 124.068 120.500 0.044 0.000 2.368 67 R HA 0.783 5.115 4.340 -0.013 0.000 0.302 67 R C -0.718 175.603 176.300 0.035 0.000 1.002 67 R CA -0.348 55.771 56.100 0.031 0.000 0.929 67 R CB 1.705 31.976 30.300 -0.049 0.000 1.073 67 R HN 0.695 nan 8.270 nan 0.000 0.464 68 V N 0.909 120.863 119.914 0.067 0.000 3.074 68 V HA 0.794 4.907 4.120 -0.013 0.000 0.314 68 V C 0.564 176.691 176.094 0.054 0.000 1.117 68 V CA -0.083 62.254 62.300 0.062 0.000 1.014 68 V CB 1.590 33.450 31.823 0.062 0.000 1.057 68 V HN 0.930 nan 8.190 nan 0.000 0.438 69 G N 1.174 109.999 108.800 0.043 0.000 2.168 69 G HA2 -0.230 3.722 3.960 -0.013 0.000 0.257 69 G HA3 -0.230 3.722 3.960 -0.013 0.000 0.257 69 G C -0.135 174.787 174.900 0.036 0.000 0.997 69 G CA 0.729 45.845 45.100 0.026 0.000 0.708 69 G HN 1.278 nan 8.290 nan 0.000 0.520 70 D N -0.995 119.445 120.400 0.067 0.000 2.177 70 D HA 0.590 5.223 4.640 -0.013 0.000 0.247 70 D C 1.447 177.879 176.300 0.221 0.000 1.063 70 D CA -0.771 53.283 54.000 0.090 0.000 0.867 70 D CB 0.580 41.379 40.800 -0.002 0.000 1.168 70 D HN 0.188 nan 8.370 nan 0.000 0.445 71 R N 1.930 122.530 120.500 0.167 0.000 2.369 71 R HA 0.155 4.487 4.340 -0.013 0.000 0.210 71 R C 0.021 176.463 176.300 0.237 0.000 0.881 71 R CA -0.147 56.057 56.100 0.174 0.000 1.031 71 R CB 0.464 30.783 30.300 0.032 0.000 1.184 71 R HN 0.276 nan 8.270 nan 0.000 0.581 72 N N 0.730 119.541 118.700 0.185 0.000 2.581 72 N HA -0.003 4.729 4.740 -0.013 0.000 0.279 72 N C 0.118 175.683 175.510 0.092 0.000 1.124 72 N CA -0.006 53.128 53.050 0.140 0.000 0.833 72 N CB 1.651 40.178 38.487 0.066 0.000 1.338 72 N HN -0.019 nan 8.380 nan 0.000 0.533 73 T N -0.527 114.080 114.554 0.087 0.000 3.163 73 T HA 0.079 4.421 4.350 -0.013 0.000 0.260 73 T C 1.025 175.719 174.700 -0.010 0.000 1.156 73 T CA 0.816 62.898 62.100 -0.031 0.000 1.072 73 T CB 0.177 68.966 68.868 -0.132 0.000 0.937 73 T HN 0.484 nan 8.240 nan 0.000 0.528 74 E N 1.000 121.211 120.200 0.018 0.000 2.102 74 E HA 0.021 4.364 4.350 -0.013 0.000 0.190 74 E C 1.420 178.024 176.600 0.007 0.000 0.971 74 E CA 0.381 56.788 56.400 0.013 0.000 0.821 74 E CB 0.212 29.925 29.700 0.021 0.000 0.777 74 E HN 0.826 nan 8.360 nan 0.000 0.460 75 Q N -0.215 119.591 119.800 0.010 0.000 2.364 75 Q HA 0.345 4.677 4.340 -0.013 0.000 0.204 75 Q C -0.703 175.298 176.000 0.001 0.000 1.002 75 Q CA -0.639 55.167 55.803 0.005 0.000 1.012 75 Q CB 1.069 29.811 28.738 0.007 0.000 1.188 75 Q HN -0.291 nan 8.270 nan 0.000 0.522 76 E N 0.858 121.057 120.200 -0.001 0.000 2.331 76 E HA 0.046 4.388 4.350 -0.013 0.000 0.243 76 E C 0.037 176.637 176.600 -0.001 0.000 0.925 76 E CA -0.302 56.096 56.400 -0.004 0.000 0.760 76 E CB 1.056 30.751 29.700 -0.008 0.000 1.254 76 E HN 0.726 nan 8.360 nan 0.000 0.419 77 E N 1.540 121.741 120.200 0.002 0.000 2.118 77 E HA -0.073 4.270 4.350 -0.013 0.000 0.195 77 E C 1.188 177.787 176.600 -0.002 0.000 0.992 77 E CA 0.986 57.386 56.400 0.001 0.000 0.804 77 E CB -0.173 29.529 29.700 0.004 0.000 0.741 77 E HN 0.770 nan 8.360 nan 0.000 0.458 78 G N -0.371 108.428 108.800 -0.002 0.000 2.719 78 G HA2 0.123 4.075 3.960 -0.013 0.000 0.686 78 G HA3 0.123 4.075 3.960 -0.013 0.000 0.686 78 G C 0.600 175.500 174.900 -0.001 0.000 1.201 78 G CA 0.175 45.273 45.100 -0.003 0.000 0.768 78 G HN 0.907 nan 8.290 nan 0.000 0.629 79 G N 0.203 109.004 108.800 0.001 0.000 2.213 79 G HA2 -0.096 3.856 3.960 -0.013 0.000 0.236 79 G HA3 -0.096 3.856 3.960 -0.013 0.000 0.236 79 G C 0.206 175.115 174.900 0.016 0.000 0.991 79 G CA 1.089 46.194 45.100 0.008 0.000 0.629 79 G HN 1.422 nan 8.290 nan 0.000 0.517 80 E N 0.486 120.692 120.200 0.011 0.000 2.301 80 E HA 0.697 5.039 4.350 -0.013 0.000 0.275 80 E C 0.205 176.815 176.600 0.016 0.000 1.030 80 E CA 0.241 56.651 56.400 0.017 0.000 0.852 80 E CB 1.705 31.406 29.700 0.002 0.000 1.060 80 E HN 0.977 nan 8.360 nan 0.000 0.401 81 A N 2.088 124.934 122.820 0.044 0.000 2.427 81 A HA 0.497 4.810 4.320 -0.013 0.000 0.298 81 A C -0.909 176.710 177.584 0.058 0.000 1.036 81 A CA -0.752 51.301 52.037 0.026 0.000 0.701 81 A CB 1.151 20.198 19.000 0.079 0.000 1.250 81 A HN 0.373 nan 8.150 nan 0.000 0.412 82 V N 3.397 123.284 119.914 -0.046 0.000 2.607 82 V HA 0.429 4.542 4.120 -0.013 0.000 0.289 82 V C -0.008 175.978 176.094 -0.179 0.000 1.053 82 V CA -0.219 62.069 62.300 -0.020 0.000 0.996 82 V CB 1.090 32.892 31.823 -0.035 0.000 0.995 82 V HN 0.888 nan 8.190 nan 0.000 0.476 83 H N 2.155 121.223 119.070 -0.004 0.000 2.806 83 H HA 0.480 5.029 4.556 -0.013 0.000 0.367 83 H C -0.843 174.485 175.328 -0.000 0.000 1.136 83 H CA -0.655 55.389 56.048 -0.007 0.000 1.178 83 H CB 2.571 32.328 29.762 -0.009 0.000 1.718 83 H HN 0.664 nan 8.280 nan 0.000 0.540 84 E N 1.188 121.436 120.200 0.079 0.000 2.248 84 E HA 0.349 4.691 4.350 -0.013 0.000 0.272 84 E C -0.573 176.041 176.600 0.022 0.000 1.008 84 E CA -0.822 55.590 56.400 0.021 0.000 0.856 84 E CB 2.086 31.776 29.700 -0.017 0.000 1.120 84 E HN 0.146 nan 8.360 nan 0.000 0.397 85 V N 2.235 122.120 119.914 -0.049 0.000 2.539 85 V HA 0.058 4.170 4.120 -0.013 0.000 0.292 85 V C 0.911 176.965 176.094 -0.066 0.000 1.045 85 V CA 0.043 62.311 62.300 -0.054 0.000 0.945 85 V CB 1.468 33.192 31.823 -0.165 0.000 0.993 85 V HN 0.855 nan 8.190 nan 0.000 0.464 86 E N 3.655 123.831 120.200 -0.040 0.000 2.244 86 E HA 0.174 4.516 4.350 -0.013 0.000 0.196 86 E C -0.238 176.336 176.600 -0.044 0.000 0.939 86 E CA 0.478 56.850 56.400 -0.046 0.000 0.884 86 E CB 0.864 30.536 29.700 -0.047 0.000 0.850 86 E HN 0.502 nan 8.360 nan 0.000 0.481 87 V N 1.469 121.368 119.914 -0.024 0.000 2.777 87 V HA 0.356 4.468 4.120 -0.013 0.000 0.306 87 V C -0.906 175.213 176.094 0.041 0.000 1.112 87 V CA -1.039 61.263 62.300 0.002 0.000 0.917 87 V CB 1.970 33.800 31.823 0.012 0.000 1.018 87 V HN -0.039 nan 8.190 nan 0.000 0.426 88 V N 5.441 125.384 119.914 0.048 0.000 2.417 88 V HA 0.568 4.680 4.120 -0.013 0.000 0.291 88 V C -0.647 175.507 176.094 0.100 0.000 1.024 88 V CA -0.407 61.950 62.300 0.096 0.000 0.861 88 V CB 1.678 33.560 31.823 0.098 0.000 0.985 88 V HN 0.709 nan 8.190 nan 0.000 0.436 89 I N 5.049 125.700 120.570 0.136 0.000 2.382 89 I HA 0.431 4.594 4.170 -0.013 0.000 0.285 89 I C -0.009 176.259 176.117 0.252 0.000 1.007 89 I CA -0.110 61.284 61.300 0.156 0.000 1.142 89 I CB 1.377 39.430 38.000 0.089 0.000 1.289 89 I HN 0.487 nan 8.210 nan 0.000 0.453 90 K N 4.784 125.313 120.400 0.216 0.000 2.138 90 K HA 0.311 4.623 4.320 -0.013 0.000 0.263 90 K C -0.071 176.688 176.600 0.265 0.000 0.965 90 K CA -0.716 55.688 56.287 0.194 0.000 0.868 90 K CB 0.815 33.382 32.500 0.111 0.000 1.083 90 K HN 0.569 nan 8.250 nan 0.000 0.443 91 H N 1.968 121.079 119.070 0.069 0.000 3.001 91 H HA -0.099 4.449 4.556 -0.014 0.000 0.334 91 H C 1.039 176.385 175.328 0.030 0.000 1.034 91 H CA 1.419 57.413 56.048 -0.090 0.000 1.420 91 H CB 0.821 30.308 29.762 -0.458 0.000 1.405 91 H HN 0.826 nan 8.280 nan 0.000 0.593 92 N N 4.489 123.085 118.700 -0.173 0.000 2.272 92 N HA -0.124 4.609 4.740 -0.013 0.000 0.185 92 N C 1.154 176.714 175.510 0.083 0.000 1.014 92 N CA 1.332 54.380 53.050 -0.004 0.000 0.870 92 N CB -0.199 38.250 38.487 -0.064 0.000 0.975 92 N HN 0.705 nan 8.380 nan 0.000 0.433 93 R N -1.518 119.099 120.500 0.195 0.000 2.393 93 R HA 0.256 4.589 4.340 -0.013 0.000 0.244 93 R C -0.030 176.280 176.300 0.016 0.000 0.920 93 R CA -0.578 55.431 56.100 -0.152 0.000 1.076 93 R CB -0.355 29.399 30.300 -0.911 0.000 1.119 93 R HN 0.478 nan 8.270 nan 0.000 0.524 94 F N 2.662 122.658 119.950 0.077 0.000 2.607 94 F HA -0.025 4.497 4.527 -0.008 0.000 0.374 94 F C -0.156 175.691 175.800 0.078 0.000 1.104 94 F CA 0.257 58.331 58.000 0.124 0.000 1.296 94 F CB 0.694 39.773 39.000 0.132 0.000 1.085 94 F HN -0.169 nan 8.300 nan 0.000 0.584 95 T N 4.946 118.882 114.554 -1.031 0.000 2.906 95 T HA 0.400 4.742 4.350 -0.013 0.000 0.302 95 T C 0.855 174.780 174.700 -1.291 0.000 1.002 95 T CA -0.309 61.214 62.100 -0.961 0.000 0.988 95 T CB 1.318 69.957 68.868 -0.382 0.000 0.972 95 T HN 0.803 nan 8.240 nan 0.000 0.447 96 K N 1.510 121.163 120.400 -1.245 0.000 2.228 96 K HA -0.084 4.228 4.320 -0.013 0.000 0.205 96 K C 2.077 178.301 176.600 -0.627 0.000 1.045 96 K CA 2.256 58.053 56.287 -0.818 0.000 0.931 96 K CB -1.405 30.787 32.500 -0.515 0.000 0.727 96 K HN 0.877 nan 8.250 nan 0.000 0.458 97 E N -0.136 119.789 120.200 -0.459 0.000 2.340 97 E HA 0.002 4.344 4.350 -0.013 0.000 0.194 97 E C 1.966 178.445 176.600 -0.201 0.000 0.996 97 E CA 1.372 57.607 56.400 -0.274 0.000 0.869 97 E CB -0.312 29.272 29.700 -0.194 0.000 0.835 97 E HN 0.832 nan 8.360 nan 0.000 0.493 98 T N -4.915 109.517 114.554 -0.203 0.000 3.003 98 T HA 0.155 4.498 4.350 -0.013 0.000 0.261 98 T C 0.767 175.453 174.700 -0.023 0.000 1.003 98 T CA 0.365 62.406 62.100 -0.098 0.000 0.917 98 T CB -0.427 68.416 68.868 -0.042 0.000 1.084 98 T HN 0.413 nan 8.240 nan 0.000 0.522 99 Y N 1.250 121.380 120.300 -0.285 0.000 4.324 99 Y HA -0.204 4.339 4.550 -0.012 0.000 0.224 99 Y C 0.438 176.393 175.900 0.092 0.000 1.113 99 Y CA 0.384 58.427 58.100 -0.095 0.000 1.887 99 Y CB -1.922 36.351 38.460 -0.313 0.000 1.602 99 Y HN 0.343 nan 8.280 nan 0.000 0.654 100 D N -0.372 120.117 120.400 0.149 0.000 2.313 100 D HA 0.283 4.916 4.640 -0.013 0.000 0.247 100 D C 0.339 176.818 176.300 0.300 0.000 1.094 100 D CA -0.093 53.984 54.000 0.129 0.000 0.925 100 D CB 0.214 41.054 40.800 0.068 0.000 1.188 100 D HN 0.064 nan 8.370 nan 0.000 0.430 101 F N -0.007 120.019 119.950 0.127 0.000 3.004 101 F HA -0.243 4.276 4.527 -0.014 0.000 0.264 101 F C 0.451 176.232 175.800 -0.032 0.000 0.979 101 F CA 0.181 58.124 58.000 -0.096 0.000 0.896 101 F CB -1.313 37.457 39.000 -0.383 0.000 0.813 101 F HN 0.263 nan 8.300 nan 0.000 0.804 102 D N 2.312 122.821 120.400 0.182 0.000 2.517 102 D HA 0.495 5.127 4.640 -0.013 0.000 0.220 102 D C -0.102 176.155 176.300 -0.071 0.000 1.158 102 D CA 0.244 54.340 54.000 0.160 0.000 0.992 102 D CB 0.131 41.148 40.800 0.361 0.000 1.058 102 D HN 0.467 nan 8.370 nan 0.000 0.516 103 I N 1.129 121.576 120.570 -0.205 0.000 2.731 103 I HA 0.599 4.762 4.170 -0.013 0.000 0.289 103 I C -2.014 174.041 176.117 -0.103 0.000 1.399 103 I CA -0.411 60.757 61.300 -0.219 0.000 1.048 103 I CB 1.466 39.157 38.000 -0.516 0.000 1.345 103 I HN 0.269 nan 8.210 nan 0.000 0.425 104 A N 6.121 128.974 122.820 0.055 0.000 2.556 104 A HA 0.879 5.191 4.320 -0.013 0.000 0.294 104 A C -1.887 175.852 177.584 0.259 0.000 1.091 104 A CA -0.568 51.590 52.037 0.201 0.000 0.704 104 A CB 2.100 21.143 19.000 0.072 0.000 1.300 104 A HN 0.447 nan 8.150 nan 0.000 0.406 105 V N 1.301 121.392 119.914 0.296 0.000 2.628 105 V HA 0.542 4.655 4.120 -0.013 0.000 0.306 105 V C -0.648 175.580 176.094 0.224 0.000 1.045 105 V CA -0.387 62.051 62.300 0.230 0.000 0.905 105 V CB 1.520 33.421 31.823 0.130 0.000 0.997 105 V HN 0.718 nan 8.190 nan 0.000 0.436 106 L N 4.320 125.689 121.223 0.242 0.000 2.333 106 L HA 0.651 4.984 4.340 -0.013 0.000 0.280 106 L C -0.029 176.952 176.870 0.185 0.000 1.004 106 L CA -0.552 54.411 54.840 0.205 0.000 0.820 106 L CB 1.658 43.839 42.059 0.203 0.000 1.247 106 L HN 0.591 nan 8.230 nan 0.000 0.416 107 R N 3.424 123.972 120.500 0.080 0.000 2.254 107 R HA 0.554 4.887 4.340 -0.013 0.000 0.318 107 R C -0.885 175.366 176.300 -0.082 0.000 1.031 107 R CA -0.518 55.476 56.100 -0.176 0.000 0.905 107 R CB 0.792 30.948 30.300 -0.240 0.000 1.050 107 R HN 0.607 nan 8.270 nan 0.000 0.456 108 L N 5.271 126.468 121.223 -0.043 0.000 2.397 108 L HA 0.146 4.478 4.340 -0.013 0.000 0.271 108 L C 1.369 178.313 176.870 0.123 0.000 1.148 108 L CA -0.168 54.711 54.840 0.065 0.000 0.825 108 L CB 1.102 43.190 42.059 0.048 0.000 1.117 108 L HN 0.765 nan 8.230 nan 0.000 0.456 109 K N 0.488 120.942 120.400 0.091 0.000 2.063 109 K HA -0.096 4.216 4.320 -0.013 0.000 0.208 109 K C 0.625 177.339 176.600 0.190 0.000 1.048 109 K CA 1.508 57.847 56.287 0.087 0.000 0.928 109 K CB -0.192 32.331 32.500 0.040 0.000 0.713 109 K HN 0.798 nan 8.250 nan 0.000 0.442 110 T N -0.228 114.453 114.554 0.212 0.000 2.887 110 T HA 0.387 4.729 4.350 -0.013 0.000 0.288 110 T C -2.949 171.788 174.700 0.063 0.000 1.021 110 T CA -2.680 59.535 62.100 0.191 0.000 1.000 110 T CB 2.237 71.159 68.868 0.089 0.000 1.034 110 T HN -0.228 nan 8.240 nan 0.000 0.467 111 P HA 0.350 nan 4.420 nan 0.000 0.275 111 P C -0.159 176.874 177.300 -0.446 0.000 1.228 111 P CA -0.624 61.960 63.100 -0.860 0.000 0.786 111 P CB 0.366 31.425 31.700 -1.069 0.000 0.927 112 I N 1.468 121.687 120.570 -0.585 0.000 2.648 112 I HA -0.008 4.154 4.170 -0.013 0.000 0.284 112 I C 0.897 176.717 176.117 -0.495 0.000 1.153 112 I CA 0.855 61.872 61.300 -0.472 0.000 1.426 112 I CB 0.034 37.818 38.000 -0.361 0.000 1.381 112 I HN 0.202 nan 8.210 nan 0.000 0.571 113 T N 7.526 121.938 114.554 -0.237 0.000 2.794 113 T HA 0.309 4.651 4.350 -0.013 0.000 0.304 113 T C -0.076 174.584 174.700 -0.067 0.000 0.973 113 T CA -0.390 61.579 62.100 -0.218 0.000 0.972 113 T CB -0.361 68.462 68.868 -0.075 0.000 0.952 113 T HN 0.077 nan 8.240 nan 0.000 0.509 114 F N 4.538 124.466 119.950 -0.037 0.000 2.553 114 F HA 0.468 4.987 4.527 -0.013 0.000 0.356 114 F C 1.411 177.201 175.800 -0.018 0.000 1.142 114 F CA -0.704 57.281 58.000 -0.025 0.000 1.322 114 F CB 0.229 39.220 39.000 -0.016 0.000 1.126 114 F HN 0.573 nan 8.300 nan 0.000 0.599 115 R N 0.585 121.195 120.500 0.183 0.000 3.000 115 R HA 0.397 4.730 4.340 -0.013 0.000 0.280 115 R C -1.387 174.936 176.300 0.038 0.000 0.950 115 R CA -1.291 54.859 56.100 0.083 0.000 0.822 115 R CB 0.422 30.756 30.300 0.055 0.000 1.445 115 R HN 0.339 nan 8.270 nan 0.000 0.492 116 M N 2.874 122.480 119.600 0.009 0.000 2.336 116 M HA 0.059 4.532 4.480 -0.013 0.000 0.371 116 M C -0.133 176.145 176.300 -0.038 0.000 1.542 116 M CA 1.042 56.328 55.300 -0.022 0.000 0.959 116 M CB -0.732 31.857 32.600 -0.018 0.000 2.033 116 M HN 0.722 nan 8.290 nan 0.000 0.472 117 N N 1.738 120.387 118.700 -0.084 0.000 2.936 117 N HA -0.152 4.580 4.740 -0.013 0.000 0.236 117 N C -1.205 174.248 175.510 -0.095 0.000 0.930 117 N CA 1.071 54.051 53.050 -0.116 0.000 0.966 117 N CB -1.269 37.170 38.487 -0.078 0.000 1.090 117 N HN 0.475 nan 8.380 nan 0.000 0.592 118 V N 0.081 119.969 119.914 -0.043 0.000 2.488 118 V HA 0.879 4.992 4.120 -0.013 0.000 0.293 118 V C -0.117 175.985 176.094 0.012 0.000 1.027 118 V CA -0.160 62.151 62.300 0.018 0.000 0.862 118 V CB 1.694 33.580 31.823 0.106 0.000 1.008 118 V HN 0.401 nan 8.190 nan 0.000 0.428 119 A N 6.672 129.433 122.820 -0.097 0.000 2.599 119 A HA 0.933 5.246 4.320 -0.013 0.000 0.294 119 A C -3.342 174.108 177.584 -0.224 0.000 1.055 119 A CA -1.136 50.679 52.037 -0.370 0.000 0.683 119 A CB 2.136 20.996 19.000 -0.234 0.000 1.278 119 A HN 0.487 nan 8.150 nan 0.000 0.412 120 P HA 0.515 nan 4.420 nan 0.000 0.277 120 P C -0.175 177.155 177.300 0.050 0.000 1.240 120 P CA 0.040 63.082 63.100 -0.096 0.000 0.798 120 P CB 1.309 32.914 31.700 -0.158 0.000 0.979 121 A N 1.955 124.798 122.820 0.038 0.000 2.302 121 A HA 0.432 4.745 4.320 -0.013 0.000 0.285 121 A C 0.128 177.619 177.584 -0.155 0.000 1.105 121 A CA -0.391 51.501 52.037 -0.242 0.000 0.816 121 A CB -0.022 18.681 19.000 -0.495 0.000 1.067 121 A HN 0.627 nan 8.150 nan 0.000 0.489 122 C N 1.433 120.589 119.300 -0.240 0.000 2.539 122 C HA 0.489 4.941 4.460 -0.013 0.000 0.392 122 C C 1.032 176.086 174.990 0.106 0.000 1.269 122 C CA -0.474 58.480 59.018 -0.107 0.000 2.250 122 C CB -0.701 26.851 27.740 -0.313 0.000 2.584 122 C HN 0.757 nan 8.230 nan 0.000 0.589 123 L N 0.939 122.268 121.223 0.177 0.000 2.642 123 L HA 0.417 4.750 4.340 -0.013 0.000 0.229 123 L C 0.483 177.544 176.870 0.318 0.000 1.179 123 L CA -0.412 54.566 54.840 0.230 0.000 0.834 123 L CB 0.289 42.441 42.059 0.155 0.000 1.515 123 L HN 0.663 nan 8.230 nan 0.000 0.512 124 E N -0.588 119.666 120.200 0.090 0.000 2.222 124 E HA 0.226 4.568 4.350 -0.013 0.000 0.272 124 E C 0.301 176.956 176.600 0.091 0.000 0.982 124 E CA -0.555 55.889 56.400 0.073 0.000 0.842 124 E CB 2.049 31.764 29.700 0.024 0.000 1.144 124 E HN 0.309 nan 8.360 nan 0.000 0.397 125 R N 1.755 122.289 120.500 0.056 0.000 2.113 125 R HA -0.208 4.124 4.340 -0.013 0.000 0.231 125 R C 0.973 177.268 176.300 -0.008 0.000 1.129 125 R CA 2.215 58.328 56.100 0.022 0.000 0.915 125 R CB -0.174 30.134 30.300 0.015 0.000 0.837 125 R HN 0.599 nan 8.270 nan 0.000 0.430 126 D N -0.646 119.757 120.400 0.004 0.000 2.104 126 D HA -0.209 4.424 4.640 -0.013 0.000 0.194 126 D C 1.473 177.754 176.300 -0.031 0.000 0.994 126 D CA 1.148 55.135 54.000 -0.023 0.000 0.830 126 D CB -0.558 40.241 40.800 -0.002 0.000 0.959 126 D HN 0.386 nan 8.370 nan 0.000 0.452 127 W N 1.949 123.145 121.300 -0.173 0.000 2.338 127 W HA -0.186 4.466 4.660 -0.013 0.000 0.304 127 W C 2.411 178.750 176.519 -0.299 0.000 1.212 127 W CA 2.446 59.646 57.345 -0.242 0.000 1.264 127 W CB -0.469 28.830 29.460 -0.269 0.000 1.142 127 W HN -0.018 nan 8.180 nan 0.000 0.512 128 A N 0.142 122.835 122.820 -0.212 0.000 1.883 128 A HA -0.262 4.050 4.320 -0.013 0.000 0.217 128 A C 1.860 179.162 177.584 -0.470 0.000 1.186 128 A CA 2.118 53.908 52.037 -0.411 0.000 0.624 128 A CB -0.931 17.977 19.000 -0.152 0.000 0.822 128 A HN 0.486 nan 8.150 nan 0.000 0.444 129 E N -0.197 119.805 120.200 -0.329 0.000 2.072 129 E HA -0.046 4.296 4.350 -0.013 0.000 0.190 129 E C 2.005 178.386 176.600 -0.364 0.000 0.982 129 E CA 0.847 57.053 56.400 -0.324 0.000 0.803 129 E CB -0.244 29.325 29.700 -0.219 0.000 0.755 129 E HN 0.643 nan 8.360 nan 0.000 0.453 130 S N 1.042 116.529 115.700 -0.354 0.000 2.954 130 S HA 0.041 4.503 4.470 -0.013 0.000 0.234 130 S C 1.111 175.431 174.600 -0.467 0.000 0.978 130 S CA 0.301 58.295 58.200 -0.343 0.000 1.045 130 S CB -0.857 62.191 63.200 -0.253 0.000 0.807 130 S HN 0.195 nan 8.310 nan 0.000 0.508 131 M N -0.644 118.568 119.600 -0.646 0.000 2.785 131 M HA -0.259 4.213 4.480 -0.013 0.000 0.151 131 M C 1.290 176.971 176.300 -1.032 0.000 0.687 131 M CA 1.718 56.394 55.300 -1.040 0.000 0.550 131 M CB -2.448 29.652 32.600 -0.832 0.000 2.023 131 M HN 0.684 nan 8.290 nan 0.000 0.337 132 T N -3.470 110.707 114.554 -0.627 0.000 3.054 132 T HA 0.199 4.542 4.350 -0.013 0.000 0.255 132 T C 0.808 175.340 174.700 -0.281 0.000 1.035 132 T CA -0.286 61.556 62.100 -0.429 0.000 0.941 132 T CB 0.379 69.057 68.868 -0.316 0.000 1.026 132 T HN 0.302 nan 8.240 nan 0.000 0.533 133 Q N 1.748 121.406 119.800 -0.237 0.000 2.722 133 Q HA 0.144 4.476 4.340 -0.013 0.000 0.214 133 Q C 1.569 177.617 176.000 0.080 0.000 1.109 133 Q CA 0.065 55.852 55.803 -0.027 0.000 1.066 133 Q CB 0.582 29.363 28.738 0.073 0.000 1.290 133 Q HN 0.398 nan 8.270 nan 0.000 0.620 134 K N -0.916 119.553 120.400 0.115 0.000 2.098 134 K HA 0.047 4.360 4.320 -0.013 0.000 0.203 134 K C 1.193 177.911 176.600 0.197 0.000 1.051 134 K CA 1.281 57.650 56.287 0.137 0.000 0.957 134 K CB -0.672 31.867 32.500 0.065 0.000 0.738 134 K HN 0.889 nan 8.250 nan 0.000 0.447 135 T N -2.543 112.093 114.554 0.136 0.000 2.896 135 T HA 0.719 5.061 4.350 -0.013 0.000 0.297 135 T C 0.188 174.835 174.700 -0.087 0.000 1.108 135 T CA -0.355 61.733 62.100 -0.021 0.000 1.004 135 T CB 2.171 71.026 68.868 -0.022 0.000 1.159 135 T HN 0.362 nan 8.240 nan 0.000 0.499 136 G N 0.000 108.610 108.800 -0.318 0.000 3.108 136 G HA2 0.756 4.708 3.960 -0.013 0.000 0.268 136 G HA3 0.756 4.708 3.960 -0.013 0.000 0.268 136 G C -1.433 173.256 174.900 -0.351 0.000 1.361 136 G CA -1.150 43.726 45.100 -0.373 0.000 1.047 136 G HN 0.845 nan 8.290 nan 0.000 0.540 137 I N -0.056 120.300 120.570 -0.357 0.000 2.466 137 I HA 0.477 4.640 4.170 -0.013 0.000 0.289 137 I C -0.472 175.530 176.117 -0.190 0.000 1.026 137 I CA -0.904 60.301 61.300 -0.160 0.000 1.078 137 I CB 2.146 40.167 38.000 0.035 0.000 1.249 137 I HN 0.306 nan 8.210 nan 0.000 0.429 138 V N 5.833 125.696 119.914 -0.085 0.000 2.815 138 V HA 0.902 5.014 4.120 -0.013 0.000 0.314 138 V C -0.534 175.590 176.094 0.050 0.000 1.064 138 V CA -0.002 62.321 62.300 0.039 0.000 0.952 138 V CB 2.193 34.110 31.823 0.156 0.000 1.020 138 V HN 0.878 nan 8.190 nan 0.000 0.439 139 S N 3.540 119.282 115.700 0.070 0.000 2.570 139 S HA 1.012 5.475 4.470 -0.013 0.000 0.270 139 S C -0.535 174.052 174.600 -0.021 0.000 1.149 139 S CA -0.023 58.177 58.200 -0.000 0.000 0.837 139 S CB 1.636 64.828 63.200 -0.012 0.000 1.124 139 S HN 2.302 nan 8.310 nan 0.000 0.465 140 G N 0.090 108.806 108.800 -0.140 0.000 2.340 140 G HA2 0.441 4.394 3.960 -0.013 0.000 0.298 140 G HA3 0.441 4.394 3.960 -0.013 0.000 0.298 140 G C -1.161 173.566 174.900 -0.288 0.000 1.498 140 G CA -0.825 44.196 45.100 -0.133 0.000 0.847 140 G HN 0.603 nan 8.290 nan 0.000 0.594 141 F N 1.463 121.401 119.950 -0.019 0.000 2.660 141 F HA 0.407 4.926 4.527 -0.013 0.000 0.297 141 F C 1.721 177.511 175.800 -0.017 0.000 1.132 141 F CA 0.307 58.293 58.000 -0.023 0.000 1.372 141 F CB 0.673 39.656 39.000 -0.028 0.000 1.003 141 F HN 0.631 nan 8.300 nan 0.000 0.524 142 G N 0.022 108.878 108.800 0.094 0.000 2.563 142 G HA2 0.274 4.226 3.960 -0.013 0.000 0.283 142 G HA3 0.274 4.226 3.960 -0.013 0.000 0.283 142 G C -0.296 174.621 174.900 0.029 0.000 1.309 142 G CA -0.783 44.361 45.100 0.073 0.000 1.022 142 G HN 0.122 nan 8.290 nan 0.000 0.501 143 R N -1.345 119.165 120.500 0.016 0.000 2.698 143 R HA 0.093 4.426 4.340 -0.013 0.000 0.266 143 R C 1.686 177.926 176.300 -0.099 0.000 1.026 143 R CA 0.864 56.942 56.100 -0.036 0.000 1.102 143 R CB 0.387 30.682 30.300 -0.008 0.000 0.978 143 R HN 0.634 nan 8.270 nan 0.000 0.436 144 T N 0.162 114.570 114.554 -0.244 0.000 3.081 144 T HA 0.103 4.446 4.350 -0.013 0.000 0.250 144 T C 0.387 174.863 174.700 -0.373 0.000 1.100 144 T CA 0.128 62.043 62.100 -0.308 0.000 1.038 144 T CB -0.191 68.475 68.868 -0.338 0.000 0.962 144 T HN 0.743 nan 8.240 nan 0.000 0.516 148 K N 0.671 121.171 120.400 0.166 0.000 2.444 148 K HA 0.321 4.634 4.320 -0.013 0.000 0.193 148 K C 0.424 177.165 176.600 0.234 0.000 1.024 148 K CA 0.568 56.944 56.287 0.149 0.000 1.077 148 K CB 0.690 33.237 32.500 0.078 0.000 0.833 148 K HN 0.342 nan 8.250 nan 0.000 0.517 149 G N 0.103 109.142 108.800 0.398 0.000 2.531 149 G HA2 0.546 4.498 3.960 -0.013 0.000 0.281 149 G HA3 0.546 4.498 3.960 -0.013 0.000 0.281 149 G C 0.014 174.944 174.900 0.051 0.000 1.382 149 G CA -0.229 45.041 45.100 0.284 0.000 1.045 149 G HN 0.533 nan 8.290 nan 0.000 0.533 150 R N -0.854 119.637 120.500 -0.015 0.000 2.643 150 R HA 0.582 4.915 4.340 -0.013 0.000 0.272 150 R C 0.409 176.688 176.300 -0.035 0.000 0.995 150 R CA -0.662 55.438 56.100 0.001 0.000 1.032 150 R CB -0.111 30.205 30.300 0.025 0.000 1.126 150 R HN 0.722 nan 8.270 nan 0.000 0.505 151 Q N 0.706 120.512 119.800 0.011 0.000 2.395 151 Q HA 0.146 4.478 4.340 -0.013 0.000 0.271 151 Q C -0.030 175.990 176.000 0.034 0.000 1.026 151 Q CA 0.193 56.015 55.803 0.030 0.000 0.900 151 Q CB 1.073 29.850 28.738 0.065 0.000 1.266 151 Q HN 0.711 nan 8.270 nan 0.000 0.430 152 S N 0.179 115.909 115.700 0.050 0.000 2.580 152 S HA 0.088 4.551 4.470 -0.013 0.000 0.274 152 S C 1.117 175.805 174.600 0.147 0.000 1.329 152 S CA -0.028 58.206 58.200 0.056 0.000 1.036 152 S CB 0.701 63.909 63.200 0.015 0.000 0.919 152 S HN 0.730 nan 8.310 nan 0.000 0.515 153 T N 2.047 116.671 114.554 0.116 0.000 3.037 153 T HA 0.306 4.648 4.350 -0.013 0.000 0.252 153 T C 0.553 175.375 174.700 0.204 0.000 1.073 153 T CA -0.177 62.014 62.100 0.150 0.000 1.091 153 T CB 0.075 68.990 68.868 0.078 0.000 0.935 153 T HN 0.358 nan 8.240 nan 0.000 0.488 154 R N 1.292 121.858 120.500 0.111 0.000 2.457 154 R HA 0.580 4.912 4.340 -0.013 0.000 0.284 154 R C -0.524 175.681 176.300 -0.158 0.000 1.024 154 R CA -1.695 54.426 56.100 0.035 0.000 1.025 154 R CB 0.782 31.070 30.300 -0.020 0.000 1.063 154 R HN 0.298 nan 8.270 nan 0.000 0.493 155 L N 1.899 122.894 121.223 -0.379 0.000 2.331 155 L HA 0.285 4.618 4.340 -0.013 0.000 0.278 155 L C -0.386 176.230 176.870 -0.423 0.000 1.106 155 L CA 0.628 54.969 54.840 -0.831 0.000 0.824 155 L CB 0.349 41.887 42.059 -0.868 0.000 1.142 155 L HN 0.423 nan 8.230 nan 0.000 0.443 156 K N 6.036 126.208 120.400 -0.380 0.000 2.328 156 K HA 0.686 4.999 4.320 -0.013 0.000 0.246 156 K C -0.806 175.695 176.600 -0.165 0.000 0.955 156 K CA -0.765 55.398 56.287 -0.207 0.000 0.817 156 K CB 2.145 34.561 32.500 -0.141 0.000 1.208 156 K HN 0.771 nan 8.250 nan 0.000 0.432 157 M N 0.711 120.246 119.600 -0.108 0.000 2.662 157 M HA 0.715 5.187 4.480 -0.013 0.000 0.310 157 M C -1.549 174.729 176.300 -0.036 0.000 1.204 157 M CA -1.210 54.051 55.300 -0.065 0.000 0.891 157 M CB 1.829 34.392 32.600 -0.063 0.000 1.732 157 M HN 0.467 nan 8.290 nan 0.000 0.467 158 L N 1.064 122.276 121.223 -0.017 0.000 2.543 158 L HA 0.475 4.808 4.340 -0.013 0.000 0.265 158 L C -1.317 175.545 176.870 -0.015 0.000 0.945 158 L CA -0.001 54.835 54.840 -0.007 0.000 0.869 158 L CB 2.437 44.501 42.059 0.008 0.000 1.294 158 L HN 0.965 nan 8.230 nan 0.000 0.405 159 E N 3.271 123.464 120.200 -0.012 0.000 2.257 159 E HA 0.523 4.865 4.350 -0.013 0.000 0.278 159 E C -1.045 175.536 176.600 -0.031 0.000 1.049 159 E CA -0.365 56.020 56.400 -0.026 0.000 0.876 159 E CB 0.830 30.526 29.700 -0.006 0.000 1.035 159 E HN 0.522 nan 8.360 nan 0.000 0.419 160 V N 2.757 122.625 119.914 -0.075 0.000 2.483 160 V HA 0.529 4.642 4.120 -0.013 0.000 0.297 160 V C -2.603 173.424 176.094 -0.112 0.000 1.027 160 V CA -2.837 59.428 62.300 -0.059 0.000 0.855 160 V CB 1.270 33.073 31.823 -0.033 0.000 0.995 160 V HN 0.575 nan 8.190 nan 0.000 0.424 161 P HA 0.235 nan 4.420 nan 0.000 0.268 161 P C -0.774 176.485 177.300 -0.069 0.000 1.205 161 P CA 0.174 63.253 63.100 -0.035 0.000 0.771 161 P CB 0.145 31.855 31.700 0.016 0.000 0.858 162 Y N 0.748 121.045 120.300 -0.005 0.000 2.597 162 Y HA 0.104 4.646 4.550 -0.013 0.000 0.336 162 Y C 0.904 176.753 175.900 -0.085 0.000 1.216 162 Y CA 0.586 58.669 58.100 -0.029 0.000 1.463 162 Y CB 0.125 38.536 38.460 -0.081 0.000 1.303 162 Y HN 0.063 nan 8.280 nan 0.000 0.576 163 V N 4.248 124.179 119.914 0.029 0.000 2.435 163 V HA 0.073 4.186 4.120 -0.013 0.000 0.290 163 V C 0.018 176.057 176.094 -0.091 0.000 1.030 163 V CA -1.384 60.814 62.300 -0.171 0.000 0.881 163 V CB 1.510 32.977 31.823 -0.593 0.000 0.983 163 V HN 0.777 nan 8.190 nan 0.000 0.445 164 D N 4.473 124.819 120.400 -0.090 0.000 2.648 164 D HA -0.077 4.555 4.640 -0.013 0.000 0.229 164 D C 1.251 177.519 176.300 -0.054 0.000 1.119 164 D CA 0.316 54.279 54.000 -0.062 0.000 0.850 164 D CB 0.752 41.524 40.800 -0.046 0.000 1.169 164 D HN 0.493 nan 8.370 nan 0.000 0.489 165 R N 3.362 123.842 120.500 -0.033 0.000 2.091 165 R HA -0.183 4.149 4.340 -0.013 0.000 0.238 165 R C 2.126 178.428 176.300 0.003 0.000 1.136 165 R CA 1.432 57.527 56.100 -0.009 0.000 0.959 165 R CB -0.303 29.991 30.300 -0.010 0.000 0.856 165 R HN 0.667 nan 8.270 nan 0.000 0.437 166 N N -0.039 118.662 118.700 0.000 0.000 2.039 166 N HA -0.142 4.590 4.740 -0.013 0.000 0.193 166 N C 1.606 177.135 175.510 0.031 0.000 1.044 166 N CA 1.588 54.647 53.050 0.014 0.000 0.847 166 N CB 0.039 38.530 38.487 0.007 0.000 1.030 166 N HN 0.015 nan 8.380 nan 0.000 0.422 167 S N 0.399 116.116 115.700 0.028 0.000 2.381 167 S HA -0.234 4.229 4.470 -0.013 0.000 0.230 167 S C 2.338 177.007 174.600 0.114 0.000 1.052 167 S CA 1.556 59.796 58.200 0.066 0.000 1.068 167 S CB -0.698 62.533 63.200 0.052 0.000 0.918 167 S HN 0.729 nan 8.310 nan 0.000 0.448 168 c N 1.747 120.385 118.600 0.062 0.000 2.467 168 c HA 0.166 4.728 4.570 -0.013 0.000 0.279 168 c C 2.230 176.395 174.090 0.124 0.000 1.347 168 c CA 0.269 56.669 56.329 0.117 0.000 1.748 168 c CB -0.996 41.499 42.510 -0.024 0.000 1.977 168 c HN 0.447 nan 8.230 nan 0.000 0.501 169 K N 1.090 121.540 120.400 0.084 0.000 2.097 169 K HA 0.011 4.324 4.320 -0.013 0.000 0.206 169 K C 1.982 178.633 176.600 0.085 0.000 1.049 169 K CA 1.460 57.799 56.287 0.087 0.000 0.933 169 K CB -0.330 32.209 32.500 0.065 0.000 0.717 169 K HN 0.532 nan 8.250 nan 0.000 0.442 170 L N 0.983 122.253 121.223 0.077 0.000 2.042 170 L HA -0.228 4.104 4.340 -0.013 0.000 0.210 170 L C 2.469 179.382 176.870 0.071 0.000 1.076 170 L CA 1.585 56.465 54.840 0.065 0.000 0.749 170 L CB -0.590 41.505 42.059 0.060 0.000 0.893 170 L HN 0.305 nan 8.230 nan 0.000 0.432 171 S N -2.170 113.595 115.700 0.109 0.000 2.481 171 S HA -0.067 4.395 4.470 -0.013 0.000 0.231 171 S C 1.140 175.785 174.600 0.075 0.000 0.996 171 S CA 0.306 58.557 58.200 0.085 0.000 0.942 171 S CB -0.171 63.104 63.200 0.126 0.000 0.768 171 S HN 0.266 nan 8.310 nan 0.000 0.520 172 S N 0.436 116.201 115.700 0.108 0.000 2.508 172 S HA 0.478 4.940 4.470 -0.013 0.000 0.284 172 S C 0.879 175.536 174.600 0.094 0.000 1.192 172 S CA -0.653 57.640 58.200 0.155 0.000 1.070 172 S CB 1.235 64.572 63.200 0.228 0.000 1.004 172 S HN 0.382 nan 8.310 nan 0.000 0.493 173 S N 3.635 119.367 115.700 0.054 0.000 2.461 173 S HA 0.172 4.634 4.470 -0.013 0.000 0.228 173 S C -0.058 174.314 174.600 -0.379 0.000 1.005 173 S CA 0.671 58.732 58.200 -0.232 0.000 0.942 173 S CB -0.184 62.750 63.200 -0.444 0.000 0.776 173 S HN 0.669 nan 8.310 nan 0.000 0.514 174 F N 0.253 120.274 119.950 0.118 0.000 2.557 174 F HA 0.529 5.046 4.527 -0.017 0.000 0.336 174 F C 0.234 176.112 175.800 0.129 0.000 1.058 174 F CA -1.464 56.575 58.000 0.066 0.000 0.988 174 F CB 0.530 39.480 39.000 -0.083 0.000 1.275 174 F HN -0.155 nan 8.300 nan 0.000 0.488 175 I N 3.176 123.921 120.570 0.292 0.000 2.556 175 I HA 0.041 4.204 4.170 -0.013 0.000 0.284 175 I C -0.407 175.869 176.117 0.265 0.000 1.114 175 I CA 0.012 61.437 61.300 0.210 0.000 1.418 175 I CB 0.294 38.374 38.000 0.133 0.000 1.394 175 I HN 0.163 nan 8.210 nan 0.000 0.552 176 I N 6.170 126.867 120.570 0.212 0.000 2.297 176 I HA 0.148 4.311 4.170 -0.013 0.000 0.291 176 I C 0.869 177.057 176.117 0.117 0.000 1.033 176 I CA -0.264 61.151 61.300 0.192 0.000 1.253 176 I CB 0.296 38.380 38.000 0.141 0.000 1.396 176 I HN 0.600 nan 8.210 nan 0.000 0.476 177 T N 2.630 117.248 114.554 0.107 0.000 2.770 177 T HA 0.190 4.533 4.350 -0.013 0.000 0.281 177 T C 0.869 175.575 174.700 0.010 0.000 0.981 177 T CA -0.403 61.720 62.100 0.038 0.000 0.955 177 T CB 1.102 69.966 68.868 -0.007 0.000 1.060 177 T HN 0.566 nan 8.240 nan 0.000 0.531 178 Q N 0.083 119.861 119.800 -0.036 0.000 2.488 178 Q HA 0.015 4.348 4.340 -0.013 0.000 0.211 178 Q C 1.226 177.173 176.000 -0.089 0.000 0.967 178 Q CA 0.362 56.133 55.803 -0.053 0.000 0.926 178 Q CB -0.077 28.620 28.738 -0.068 0.000 0.992 178 Q HN 0.546 nan 8.270 nan 0.000 0.506 179 N N -0.090 118.536 118.700 -0.123 0.000 2.398 179 N HA 0.086 4.819 4.740 -0.013 0.000 0.188 179 N C 0.116 175.676 175.510 0.082 0.000 1.122 179 N CA 0.580 53.576 53.050 -0.091 0.000 0.866 179 N CB 0.384 38.755 38.487 -0.194 0.000 0.970 179 N HN 0.267 nan 8.380 nan 0.000 0.462 180 M N -0.026 119.625 119.600 0.084 0.000 2.716 180 M HA 0.497 4.969 4.480 -0.013 0.000 0.307 180 M C -0.965 175.434 176.300 0.166 0.000 1.223 180 M CA -1.092 54.265 55.300 0.095 0.000 0.871 180 M CB 2.418 35.064 32.600 0.077 0.000 1.739 180 M HN -0.073 nan 8.290 nan 0.000 0.475 181 F N -1.246 118.714 119.950 0.017 0.000 2.645 181 F HA 0.809 5.328 4.527 -0.012 0.000 0.310 181 F C -1.637 174.169 175.800 0.010 0.000 1.102 181 F CA -1.206 56.792 58.000 -0.002 0.000 0.952 181 F CB 0.926 39.922 39.000 -0.006 0.000 1.326 181 F HN 0.511 nan 8.300 nan 0.000 0.456 182 c N 2.554 121.234 118.600 0.133 0.000 2.358 182 c HA 0.969 5.531 4.570 -0.013 0.000 0.342 182 c C 0.191 174.321 174.090 0.068 0.000 1.234 182 c CA 0.004 56.330 56.329 -0.006 0.000 1.969 182 c CB 0.200 42.650 42.510 -0.101 0.000 2.346 182 c HN 1.075 nan 8.230 nan 0.000 0.525 183 A N 2.250 125.112 122.820 0.069 0.000 2.572 183 A HA 0.996 5.308 4.320 -0.013 0.000 0.295 183 A C -0.087 177.578 177.584 0.134 0.000 1.072 183 A CA 0.365 52.409 52.037 0.011 0.000 0.691 183 A CB 1.292 20.184 19.000 -0.181 0.000 1.291 183 A HN 2.082 nan 8.150 nan 0.000 0.404 184 G N -0.320 108.544 108.800 0.106 0.000 2.233 184 G HA2 0.350 4.302 3.960 -0.013 0.000 0.162 184 G HA3 0.350 4.302 3.960 -0.013 0.000 0.162 184 G C 1.078 176.129 174.900 0.252 0.000 1.327 184 G CA 0.790 46.003 45.100 0.189 0.000 1.187 184 G HN 2.153 nan 8.290 nan 0.000 0.479 185 T N -0.404 114.145 114.554 -0.010 0.000 2.771 185 T HA -0.295 4.048 4.350 -0.013 0.000 0.262 185 T C 1.339 176.039 174.700 0.001 0.000 1.027 185 T CA 2.414 64.505 62.100 -0.014 0.000 1.159 185 T CB -0.528 68.337 68.868 -0.005 0.000 0.844 185 T HN 0.805 nan 8.240 nan 0.000 0.478 186 K N 1.538 121.949 120.400 0.018 0.000 2.550 186 K HA -0.072 4.240 4.320 -0.013 0.000 0.280 186 K C 0.119 176.731 176.600 0.020 0.000 0.987 186 K CA 0.136 56.436 56.287 0.022 0.000 1.048 186 K CB 0.272 32.791 32.500 0.031 0.000 0.879 186 K HN 0.146 nan 8.250 nan 0.000 0.491 187 Q N 3.823 123.635 119.800 0.020 0.000 3.184 187 Q HA 0.095 4.427 4.340 -0.013 0.000 0.288 187 Q C -1.033 174.985 176.000 0.031 0.000 1.412 187 Q CA 0.604 56.421 55.803 0.024 0.000 0.991 187 Q CB 0.067 28.820 28.738 0.025 0.000 1.688 187 Q HN 0.481 nan 8.270 nan 0.000 0.554 188 E N 0.570 120.790 120.200 0.033 0.000 2.275 188 E HA 0.511 4.853 4.350 -0.013 0.000 0.270 188 E C -1.225 175.404 176.600 0.047 0.000 0.882 188 E CA -0.552 55.871 56.400 0.037 0.000 0.758 188 E CB 1.897 31.618 29.700 0.034 0.000 1.195 188 E HN 0.058 nan 8.360 nan 0.000 0.419 189 D N 0.428 120.856 120.400 0.047 0.000 2.742 189 D HA 0.366 4.998 4.640 -0.013 0.000 0.262 189 D C -1.217 175.115 176.300 0.052 0.000 1.240 189 D CA -0.342 53.693 54.000 0.059 0.000 0.752 189 D CB 1.494 42.318 40.800 0.041 0.000 1.290 189 D HN 0.459 nan 8.370 nan 0.000 0.420 190 A N 0.116 122.976 122.820 0.067 0.000 2.325 190 A HA 0.625 4.937 4.320 -0.013 0.000 0.260 190 A C 0.262 177.859 177.584 0.021 0.000 1.133 190 A CA 0.226 52.291 52.037 0.047 0.000 0.801 190 A CB 0.266 19.290 19.000 0.040 0.000 1.092 190 A HN 0.798 nan 8.150 nan 0.000 0.504 191 c N -2.183 116.430 118.600 0.022 0.000 3.259 191 c HA 0.470 5.032 4.570 -0.013 0.000 0.344 191 c C -0.384 173.735 174.090 0.049 0.000 1.401 191 c CA -0.528 55.818 56.329 0.028 0.000 1.219 191 c CB 0.596 43.121 42.510 0.025 0.000 1.521 191 c HN 1.181 nan 8.230 nan 0.000 0.455 192 Q N 0.970 120.808 119.800 0.062 0.000 2.368 192 Q HA 0.356 4.688 4.340 -0.013 0.000 0.331 192 Q C 1.169 177.224 176.000 0.092 0.000 1.086 192 Q CA 2.377 58.235 55.803 0.091 0.000 1.031 192 Q CB 0.084 28.876 28.738 0.089 0.000 1.125 192 Q HN 1.971 nan 8.270 nan 0.000 0.389 193 G N 3.594 112.464 108.800 0.116 0.000 2.279 193 G HA2 -0.226 3.727 3.960 -0.013 0.000 0.223 193 G HA3 -0.226 3.727 3.960 -0.013 0.000 0.223 193 G C 0.448 175.397 174.900 0.083 0.000 1.015 193 G CA 0.205 45.367 45.100 0.103 0.000 0.621 193 G HN 0.728 nan 8.290 nan 0.000 0.506 194 D N 1.301 121.747 120.400 0.077 0.000 2.323 194 D HA 0.185 4.817 4.640 -0.013 0.000 0.209 194 D C 1.433 177.771 176.300 0.064 0.000 0.973 194 D CA 0.815 54.855 54.000 0.067 0.000 0.874 194 D CB 0.041 40.875 40.800 0.056 0.000 0.930 194 D HN 0.383 nan 8.370 nan 0.000 0.521 195 S N -0.624 115.124 115.700 0.080 0.000 2.558 195 S HA 0.272 4.734 4.470 -0.013 0.000 0.291 195 S C 1.598 176.194 174.600 -0.007 0.000 1.306 195 S CA 0.787 59.041 58.200 0.088 0.000 1.056 195 S CB 0.938 64.264 63.200 0.210 0.000 0.836 195 S HN 0.468 nan 8.310 nan 0.000 0.504 196 G N 1.936 110.733 108.800 -0.003 0.000 2.234 196 G HA2 -0.221 3.732 3.960 -0.013 0.000 0.260 196 G HA3 -0.221 3.732 3.960 -0.013 0.000 0.260 196 G C 0.493 175.414 174.900 0.037 0.000 0.987 196 G CA 0.133 45.214 45.100 -0.031 0.000 0.625 196 G HN 1.140 nan 8.290 nan 0.000 0.532 197 G N 0.692 109.532 108.800 0.067 0.000 2.684 197 G HA2 0.539 4.491 3.960 -0.013 0.000 0.255 197 G HA3 0.539 4.491 3.960 -0.013 0.000 0.255 197 G C -1.971 173.033 174.900 0.172 0.000 1.219 197 G CA -0.201 44.966 45.100 0.113 0.000 0.901 197 G HN 0.325 nan 8.290 nan 0.000 0.548 198 P HA 0.127 nan 4.420 nan 0.000 0.275 198 P C -0.739 176.714 177.300 0.254 0.000 1.227 198 P CA -0.019 63.216 63.100 0.226 0.000 0.781 198 P CB 0.896 32.760 31.700 0.273 0.000 0.906 199 H N 2.871 122.035 119.070 0.157 0.000 2.587 199 H HA 0.469 5.018 4.556 -0.012 0.000 0.325 199 H C -1.121 174.251 175.328 0.073 0.000 1.012 199 H CA -0.677 55.429 56.048 0.097 0.000 1.213 199 H CB 1.161 30.963 29.762 0.065 0.000 1.431 199 H HN 0.198 nan 8.280 nan 0.000 0.492 200 V N 2.615 122.448 119.914 -0.134 0.000 2.914 200 V HA 0.647 4.759 4.120 -0.013 0.000 0.314 200 V C -0.348 175.727 176.094 -0.033 0.000 1.084 200 V CA -0.760 61.514 62.300 -0.044 0.000 0.963 200 V CB 1.936 33.629 31.823 -0.217 0.000 1.025 200 V HN 0.729 nan 8.190 nan 0.000 0.432 201 T N 2.840 117.461 114.554 0.111 0.000 2.824 201 T HA 0.546 4.888 4.350 -0.013 0.000 0.282 201 T C -0.382 174.393 174.700 0.125 0.000 0.993 201 T CA -0.451 61.726 62.100 0.128 0.000 0.967 201 T CB 1.488 70.476 68.868 0.199 0.000 0.960 201 T HN 0.942 nan 8.240 nan 0.000 0.441 202 R N 2.418 122.908 120.500 -0.017 0.000 2.357 202 R HA 0.585 4.917 4.340 -0.013 0.000 0.296 202 R C -1.445 174.885 176.300 0.050 0.000 1.052 202 R CA -0.422 55.505 56.100 -0.289 0.000 0.988 202 R CB 0.464 30.427 30.300 -0.561 0.000 1.025 202 R HN 0.553 nan 8.270 nan 0.000 0.469 203 F N 5.156 125.085 119.950 -0.035 0.000 2.585 203 F HA 0.284 4.803 4.527 -0.012 0.000 0.319 203 F C -0.135 175.718 175.800 0.087 0.000 1.165 203 F CA -0.410 57.643 58.000 0.088 0.000 0.949 203 F CB 1.018 40.168 39.000 0.250 0.000 1.218 203 F HN 0.811 nan 8.300 nan 0.000 0.453 204 K N 2.173 122.202 120.400 -0.619 0.000 1.692 204 K HA -0.283 4.029 4.320 -0.013 0.000 0.132 204 K C -0.380 176.112 176.600 -0.180 0.000 1.028 204 K CA 2.031 58.087 56.287 -0.385 0.000 0.304 204 K CB -0.815 31.493 32.500 -0.321 0.000 0.686 204 K HN 0.683 nan 8.250 nan 0.000 0.815 205 D N 1.379 121.728 120.400 -0.085 0.000 2.772 205 D HA 0.194 4.826 4.640 -0.013 0.000 0.272 205 D C -0.904 175.371 176.300 -0.041 0.000 1.314 205 D CA 0.252 54.215 54.000 -0.063 0.000 0.835 205 D CB 0.696 41.491 40.800 -0.008 0.000 1.080 205 D HN 0.211 nan 8.370 nan 0.000 0.482 206 T N 0.150 114.653 114.554 -0.086 0.000 2.876 206 T HA 0.351 4.693 4.350 -0.013 0.000 0.289 206 T C -0.688 173.817 174.700 -0.325 0.000 1.014 206 T CA -0.434 61.583 62.100 -0.138 0.000 0.986 206 T CB 1.569 70.356 68.868 -0.134 0.000 1.021 206 T HN -0.094 nan 8.240 nan 0.000 0.458 207 Y N 1.561 121.652 120.300 -0.348 0.000 2.331 207 Y HA 0.603 5.145 4.550 -0.013 0.000 0.338 207 Y C -0.471 175.029 175.900 -0.668 0.000 0.992 207 Y CA -0.972 56.881 58.100 -0.412 0.000 1.121 207 Y CB 0.874 38.948 38.460 -0.644 0.000 1.184 207 Y HN 0.533 nan 8.280 nan 0.000 0.469 208 F N 2.121 122.044 119.950 -0.045 0.000 2.495 208 F HA 0.428 4.948 4.527 -0.013 0.000 0.327 208 F C -0.025 175.747 175.800 -0.047 0.000 1.103 208 F CA -1.251 56.737 58.000 -0.020 0.000 0.949 208 F CB 1.423 40.479 39.000 0.093 0.000 1.142 208 F HN 0.204 nan 8.300 nan 0.000 0.457 209 V N 3.291 123.269 119.914 0.107 0.000 2.585 209 V HA 0.216 4.328 4.120 -0.013 0.000 0.296 209 V C 0.535 176.760 176.094 0.219 0.000 1.035 209 V CA 0.955 63.321 62.300 0.111 0.000 1.084 209 V CB 0.829 32.700 31.823 0.081 0.000 0.953 209 V HN 1.015 nan 8.190 nan 0.000 0.483 210 T N 2.679 117.403 114.554 0.285 0.000 2.954 210 T HA 0.545 4.887 4.350 -0.013 0.000 0.252 210 T C 0.608 175.540 174.700 0.386 0.000 0.983 210 T CA 0.351 62.633 62.100 0.303 0.000 0.941 210 T CB 0.446 69.515 68.868 0.335 0.000 1.141 210 T HN 1.336 nan 8.240 nan 0.000 0.500 211 G N 0.459 109.512 108.800 0.421 0.000 2.649 211 G HA2 0.673 4.626 3.960 -0.013 0.000 0.290 211 G HA3 0.673 4.626 3.960 -0.013 0.000 0.290 211 G C -2.171 172.934 174.900 0.341 0.000 1.426 211 G CA -0.932 44.407 45.100 0.399 0.000 0.794 211 G HN 0.288 nan 8.290 nan 0.000 0.483 212 I N 0.506 121.244 120.570 0.280 0.000 2.466 212 I HA 0.280 4.442 4.170 -0.013 0.000 0.289 212 I C -0.009 176.210 176.117 0.169 0.000 1.026 212 I CA -1.053 60.379 61.300 0.220 0.000 1.078 212 I CB 2.425 40.513 38.000 0.147 0.000 1.249 212 I HN 0.202 nan 8.210 nan 0.000 0.429 213 V N 5.312 125.318 119.914 0.154 0.000 2.452 213 V HA -0.038 4.074 4.120 -0.013 0.000 0.286 213 V C 0.831 176.893 176.094 -0.053 0.000 0.995 213 V CA 0.751 63.002 62.300 -0.082 0.000 1.116 213 V CB 0.508 32.343 31.823 0.021 0.000 0.954 213 V HN 0.958 nan 8.190 nan 0.000 0.473 214 S N 5.175 120.768 115.700 -0.177 0.000 2.998 214 S HA 0.355 4.818 4.470 -0.013 0.000 0.208 214 S C 0.075 174.766 174.600 0.151 0.000 0.876 214 S CA 0.017 58.294 58.200 0.129 0.000 0.836 214 S CB 0.485 63.763 63.200 0.130 0.000 0.817 214 S HN 0.880 nan 8.310 nan 0.000 0.631 215 W N -0.073 121.036 121.300 -0.319 0.000 2.988 215 W HA 0.674 5.331 4.660 -0.004 0.000 0.355 215 W C -0.651 175.663 176.519 -0.341 0.000 1.233 215 W CA -0.644 56.457 57.345 -0.407 0.000 1.176 215 W CB 0.418 29.389 29.460 -0.814 0.000 1.477 215 W HN 0.518 nan 8.180 nan 0.000 0.582 216 G N 0.177 108.955 108.800 -0.037 0.000 2.632 216 G HA2 0.391 4.344 3.960 -0.013 0.000 0.292 216 G HA3 0.391 4.344 3.960 -0.013 0.000 0.292 216 G C -1.954 173.041 174.900 0.157 0.000 1.465 216 G CA -0.928 44.105 45.100 -0.112 0.000 0.824 216 G HN 0.408 nan 8.290 nan 0.000 0.509 217 E N 0.780 121.081 120.200 0.169 0.000 1.893 217 E HA 0.453 4.795 4.350 -0.013 0.000 0.269 217 E C 0.858 177.512 176.600 0.090 0.000 1.129 217 E CA 0.720 57.233 56.400 0.189 0.000 0.904 217 E CB 0.698 30.543 29.700 0.242 0.000 1.077 217 E HN 1.362 nan 8.360 nan 0.000 0.407 221 A N 2.127 124.953 122.820 0.011 0.000 2.860 221 A HA -0.240 4.073 4.320 -0.013 0.000 0.267 221 A C 1.193 178.771 177.584 -0.009 0.000 1.421 221 A CA 1.929 53.970 52.037 0.007 0.000 0.831 221 A CB -1.400 17.616 19.000 0.026 0.000 1.041 221 A HN 0.945 nan 8.150 nan 0.000 0.623 222 R N -0.803 119.685 120.500 -0.021 0.000 0.604 222 R HA 0.272 4.604 4.340 -0.013 0.000 0.044 222 R C 2.111 178.370 176.300 -0.069 0.000 0.427 222 R CA 0.950 57.031 56.100 -0.033 0.000 2.173 222 R CB -0.680 29.605 30.300 -0.026 0.000 0.474 222 R HN 1.399 nan 8.270 nan 0.000 0.809 223 G N 1.231 109.926 108.800 -0.176 0.000 2.359 223 G HA2 -0.326 3.627 3.960 -0.013 0.000 0.311 223 G HA3 -0.326 3.627 3.960 -0.013 0.000 0.311 223 G C -0.136 174.536 174.900 -0.381 0.000 1.025 223 G CA 1.356 46.317 45.100 -0.232 0.000 0.694 223 G HN 0.182 nan 8.290 nan 0.000 0.542 224 K N -0.766 119.395 120.400 -0.398 0.000 2.156 224 K HA 0.622 4.934 4.320 -0.013 0.000 0.250 224 K C -0.662 175.584 176.600 -0.590 0.000 0.955 224 K CA -0.699 55.341 56.287 -0.411 0.000 0.855 224 K CB 1.515 33.921 32.500 -0.156 0.000 1.101 224 K HN 0.153 nan 8.250 nan 0.000 0.434 225 Y N -1.069 119.202 120.300 -0.049 0.000 2.675 225 Y HA 0.483 5.025 4.550 -0.013 0.000 0.328 225 Y C 1.077 176.892 175.900 -0.143 0.000 1.092 225 Y CA -0.985 57.078 58.100 -0.061 0.000 1.190 225 Y CB 0.984 39.416 38.460 -0.047 0.000 1.350 225 Y HN 0.672 nan 8.280 nan 0.000 0.525 226 G N 1.233 110.090 108.800 0.096 0.000 2.372 226 G HA2 0.512 4.464 3.960 -0.013 0.000 0.283 226 G HA3 0.512 4.464 3.960 -0.013 0.000 0.283 226 G C -0.927 173.786 174.900 -0.312 0.000 1.177 226 G CA -0.442 44.568 45.100 -0.150 0.000 0.842 226 G HN 0.333 nan 8.290 nan 0.000 0.503 227 I N 1.878 121.968 120.570 -0.800 0.000 2.336 227 I HA 0.319 4.481 4.170 -0.013 0.000 0.292 227 I C -0.778 174.726 176.117 -1.021 0.000 0.991 227 I CA -0.931 59.814 61.300 -0.925 0.000 1.227 227 I CB 0.832 37.831 38.000 -1.670 0.000 1.366 227 I HN 0.384 nan 8.210 nan 0.000 0.466 228 Y N 3.058 122.920 120.300 -0.730 0.000 2.468 228 Y HA 0.355 4.898 4.550 -0.011 0.000 0.342 228 Y C 0.966 176.599 175.900 -0.444 0.000 1.021 228 Y CA -0.785 56.899 58.100 -0.693 0.000 1.079 228 Y CB 1.690 39.393 38.460 -1.262 0.000 1.226 228 Y HN 0.418 nan 8.280 nan 0.000 0.460 229 T N 2.574 117.119 114.554 -0.014 0.000 2.901 229 T HA 0.080 4.422 4.350 -0.013 0.000 0.301 229 T C -0.105 174.769 174.700 0.290 0.000 1.012 229 T CA -0.579 61.611 62.100 0.150 0.000 1.135 229 T CB 0.243 69.210 68.868 0.165 0.000 0.936 229 T HN 0.374 nan 8.240 nan 0.000 0.539 230 K N 3.379 124.008 120.400 0.381 0.000 2.278 230 K HA 0.204 4.517 4.320 -0.013 0.000 0.289 230 K C 1.008 177.839 176.600 0.386 0.000 1.080 230 K CA -0.310 56.236 56.287 0.432 0.000 0.934 230 K CB 0.061 32.719 32.500 0.265 0.000 1.093 230 K HN 0.362 nan 8.250 nan 0.000 0.459 231 V N 3.022 123.161 119.914 0.375 0.000 2.407 231 V HA -0.253 3.859 4.120 -0.013 0.000 0.248 231 V C 2.221 178.477 176.094 0.270 0.000 1.055 231 V CA 2.330 64.849 62.300 0.366 0.000 1.049 231 V CB -0.629 31.374 31.823 0.300 0.000 0.662 231 V HN 0.991 nan 8.190 nan 0.000 0.455 232 T N -1.137 113.500 114.554 0.138 0.000 2.929 232 T HA -0.117 4.225 4.350 -0.013 0.000 0.271 232 T C 1.753 176.454 174.700 0.001 0.000 1.085 232 T CA 1.268 63.403 62.100 0.058 0.000 1.125 232 T CB -0.411 68.442 68.868 -0.025 0.000 0.874 232 T HN 0.470 nan 8.240 nan 0.000 0.494 233 A N 0.104 122.858 122.820 -0.111 0.000 2.168 233 A HA 0.358 4.670 4.320 -0.013 0.000 0.215 233 A C 1.211 178.504 177.584 -0.486 0.000 1.152 233 A CA 0.362 52.157 52.037 -0.404 0.000 0.716 233 A CB -0.638 17.908 19.000 -0.756 0.000 0.794 233 A HN 0.580 nan 8.150 nan 0.000 0.465 234 F N -1.673 118.374 119.950 0.162 0.000 2.775 234 F HA 0.323 4.842 4.527 -0.013 0.000 0.313 234 F C 1.201 177.197 175.800 0.327 0.000 1.121 234 F CA -0.580 57.578 58.000 0.263 0.000 1.206 234 F CB -0.096 39.047 39.000 0.238 0.000 1.052 234 F HN 0.014 nan 8.300 nan 0.000 0.524 235 L N 0.663 122.097 121.223 0.351 0.000 2.042 235 L HA -0.266 4.067 4.340 -0.013 0.000 0.210 235 L C 2.782 179.799 176.870 0.244 0.000 1.076 235 L CA 2.118 57.119 54.840 0.268 0.000 0.749 235 L CB -0.779 41.382 42.059 0.171 0.000 0.893 235 L HN 0.295 nan 8.230 nan 0.000 0.432 236 K N -0.700 119.848 120.400 0.246 0.000 2.062 236 K HA -0.258 4.054 4.320 -0.013 0.000 0.205 236 K C 1.637 178.374 176.600 0.229 0.000 1.051 236 K CA 1.365 57.767 56.287 0.192 0.000 0.941 236 K CB -1.624 30.978 32.500 0.170 0.000 0.719 236 K HN 0.515 nan 8.250 nan 0.000 0.440 237 W N 0.642 122.051 121.300 0.181 0.000 2.363 237 W HA -0.060 4.593 4.660 -0.011 0.000 0.296 237 W C 1.669 178.264 176.519 0.127 0.000 1.212 237 W CA 1.616 59.074 57.345 0.188 0.000 1.260 237 W CB -0.046 29.629 29.460 0.358 0.000 1.131 237 W HN 0.238 nan 8.180 nan 0.000 0.530 238 I N 0.283 121.019 120.570 0.278 0.000 2.252 238 I HA -0.289 3.874 4.170 -0.013 0.000 0.245 238 I C 2.117 178.120 176.117 -0.190 0.000 1.102 238 I CA 2.017 63.320 61.300 0.006 0.000 1.385 238 I CB -0.599 37.529 38.000 0.213 0.000 1.064 238 I HN -0.092 nan 8.210 nan 0.000 0.414 239 D N 0.582 120.939 120.400 -0.072 0.000 2.092 239 D HA -0.198 4.434 4.640 -0.013 0.000 0.193 239 D C 2.377 178.567 176.300 -0.184 0.000 0.994 239 D CA 1.442 55.382 54.000 -0.100 0.000 0.828 239 D CB 0.083 40.872 40.800 -0.018 0.000 0.963 239 D HN 0.077 nan 8.370 nan 0.000 0.450 240 R N -0.105 120.275 120.500 -0.201 0.000 2.088 240 R HA -0.110 4.222 4.340 -0.013 0.000 0.232 240 R C 2.490 178.591 176.300 -0.333 0.000 1.136 240 R CA 1.545 57.508 56.100 -0.229 0.000 0.926 240 R CB -0.523 29.640 30.300 -0.228 0.000 0.837 240 R HN 0.123 nan 8.270 nan 0.000 0.429 241 S N 0.863 116.226 115.700 -0.562 0.000 2.400 241 S HA -0.212 4.251 4.470 -0.013 0.000 0.234 241 S C 1.739 176.073 174.600 -0.443 0.000 1.049 241 S CA 1.645 59.506 58.200 -0.564 0.000 1.039 241 S CB -0.164 62.513 63.200 -0.873 0.000 0.856 241 S HN 0.324 nan 8.310 nan 0.000 0.465 242 M N 0.100 119.386 119.600 -0.524 0.000 2.561 242 M HA 0.151 4.624 4.480 -0.013 0.000 0.238 242 M C 0.097 176.200 176.300 -0.329 0.000 1.131 242 M CA 0.228 55.059 55.300 -0.782 0.000 1.046 242 M CB 0.005 32.157 32.600 -0.747 0.000 1.532 242 M HN 0.059 nan 8.290 nan 0.000 0.497 243 K N 0.000 120.273 120.400 -0.211 0.000 2.780 243 K HA 0.000 4.312 4.320 -0.013 0.000 0.191 243 K CA 0.000 56.222 56.287 -0.108 0.000 0.838 243 K CB 0.000 32.471 32.500 -0.048 0.000 1.064 243 K HN 0.000 nan 8.250 nan 0.000 0.543