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 2wyg_1_A DATA FIRST_RESID 16 DATA SEQUENCE IVGGQEcKDG EcPWQALLIN EENEGFcGGT ILSEFYILTA AHcLYAKRFK DATA SEQUENCE VRVGDRNTEX XXXXXAVHEV EVVIKHNRFT KETYDFDIAV LRLKTPITFR DATA SEQUENCE MNVAPACLER DWAESMTQKT GIVSGFGRTH XEKGRQSTRL KMLEVPYVDR DATA SEQUENCE NScKLSSSFI ITQNMFcAGT KQEDAcQGDS GGPHVTRFKD TYFVTGIVSW DATA SEQUENCE GEXGcARGKY GIYTKVTAFL KWIDRSMKT 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 0.000 176.075 176.117 -0.071 0.000 1.063 16 I CA 0.000 61.279 61.300 -0.036 0.000 1.566 16 I CB 0.000 37.972 38.000 -0.046 0.000 1.214 17 V N 5.486 125.365 119.914 -0.058 0.000 2.406 17 V HA 0.790 4.906 4.120 -0.007 0.000 0.272 17 V C 1.014 177.075 176.094 -0.055 0.000 1.043 17 V CA 1.006 63.253 62.300 -0.089 0.000 0.915 17 V CB 0.663 32.458 31.823 -0.047 0.000 0.988 17 V HN 1.174 nan 8.190 nan 0.000 0.466 18 G N 4.086 112.844 108.800 -0.071 0.000 2.553 18 G HA2 0.331 4.287 3.960 -0.007 0.000 0.242 18 G HA3 0.331 4.287 3.960 -0.007 0.000 0.242 18 G C 0.553 175.433 174.900 -0.034 0.000 1.277 18 G CA -0.315 44.766 45.100 -0.032 0.000 0.910 18 G HN 2.350 nan 8.290 nan 0.000 0.576 19 G N -1.765 107.024 108.800 -0.018 0.000 2.645 19 G HA2 0.289 4.245 3.960 -0.007 0.000 0.239 19 G HA3 0.289 4.245 3.960 -0.007 0.000 0.239 19 G C -0.237 174.647 174.900 -0.027 0.000 1.331 19 G CA 1.315 46.403 45.100 -0.020 0.000 0.890 19 G HN 1.766 nan 8.290 nan 0.000 0.572 20 Q N -0.836 118.943 119.800 -0.035 0.000 2.495 20 Q HA 0.585 4.921 4.340 -0.007 0.000 0.287 20 Q C -0.390 175.575 176.000 -0.059 0.000 1.078 20 Q CA -0.828 54.953 55.803 -0.038 0.000 0.793 20 Q CB 2.237 30.958 28.738 -0.028 0.000 1.459 20 Q HN 0.731 nan 8.270 nan 0.000 0.422 21 E N 0.260 120.425 120.200 -0.058 0.000 2.384 21 E HA 0.086 4.432 4.350 -0.007 0.000 0.266 21 E C -0.905 175.641 176.600 -0.090 0.000 1.012 21 E CA -0.311 56.042 56.400 -0.078 0.000 0.901 21 E CB 0.594 30.260 29.700 -0.058 0.000 0.967 21 E HN 0.494 nan 8.360 nan 0.000 0.435 22 c N 5.895 124.419 118.600 -0.127 0.000 2.627 22 c HA 0.151 4.717 4.570 -0.007 0.000 0.404 22 c C 0.522 174.541 174.090 -0.117 0.000 1.340 22 c CA -0.649 55.596 56.329 -0.139 0.000 1.758 22 c CB -0.663 41.729 42.510 -0.196 0.000 2.501 22 c HN 0.567 nan 8.230 nan 0.000 0.588 23 K N 1.742 122.080 120.400 -0.103 0.000 2.127 23 K HA 0.198 4.514 4.320 -0.007 0.000 0.240 23 K C 0.016 176.556 176.600 -0.101 0.000 1.024 23 K CA -0.532 55.706 56.287 -0.083 0.000 0.918 23 K CB 0.337 32.800 32.500 -0.062 0.000 1.108 23 K HN 0.611 nan 8.250 nan 0.000 0.485 24 D N 0.214 120.567 120.400 -0.078 0.000 2.520 24 D HA 0.053 4.689 4.640 -0.007 0.000 0.243 24 D C 0.959 177.195 176.300 -0.107 0.000 1.160 24 D CA 1.797 55.748 54.000 -0.081 0.000 0.877 24 D CB -0.035 40.732 40.800 -0.055 0.000 1.150 24 D HN 0.666 nan 8.370 nan 0.000 0.494 25 G N 3.675 112.390 108.800 -0.142 0.000 2.184 25 G HA2 -0.355 3.601 3.960 -0.007 0.000 0.264 25 G HA3 -0.355 3.601 3.960 -0.007 0.000 0.264 25 G C 0.998 175.729 174.900 -0.282 0.000 0.975 25 G CA 0.635 45.622 45.100 -0.188 0.000 0.642 25 G HN 0.608 nan 8.290 nan 0.000 0.536 26 E N -1.113 118.918 120.200 -0.282 0.000 2.230 26 E HA 0.093 4.439 4.350 -0.007 0.000 0.192 26 E C 0.860 177.121 176.600 -0.565 0.000 0.987 26 E CA 1.081 57.281 56.400 -0.333 0.000 0.841 26 E CB 0.112 29.688 29.700 -0.207 0.000 0.783 26 E HN 0.522 nan 8.360 nan 0.000 0.481 27 c N 1.628 119.847 118.600 -0.636 0.000 3.290 27 c HA 0.232 4.798 4.570 -0.007 0.000 0.206 27 c C -1.647 171.809 174.090 -1.057 0.000 1.639 27 c CA -1.064 54.729 56.329 -0.893 0.000 1.408 27 c CB 0.119 42.366 42.510 -0.439 0.000 2.197 27 c HN 0.286 nan 8.230 nan 0.000 0.508 28 P HA -0.051 nan 4.420 nan 0.000 0.233 28 P C 0.764 177.786 177.300 -0.463 0.000 1.167 28 P CA 1.028 63.708 63.100 -0.701 0.000 0.770 28 P CB -0.018 31.354 31.700 -0.547 0.000 0.837 29 W N -0.496 120.762 121.300 -0.071 0.000 3.256 29 W HA 0.389 5.045 4.660 -0.007 0.000 0.269 29 W C 0.627 177.150 176.519 0.006 0.000 1.310 29 W CA -0.678 56.644 57.345 -0.038 0.000 1.673 29 W CB -1.509 27.924 29.460 -0.044 0.000 1.115 29 W HN -0.123 nan 8.180 nan 0.000 0.686 30 Q N 2.500 122.307 119.800 0.012 0.000 2.332 30 Q HA 0.471 4.807 4.340 -0.007 0.000 0.263 30 Q C -0.370 175.705 176.000 0.125 0.000 0.979 30 Q CA 0.334 56.199 55.803 0.104 0.000 0.885 30 Q CB 1.013 29.764 28.738 0.022 0.000 1.218 30 Q HN 0.249 nan 8.270 nan 0.000 0.405 31 A N 3.647 126.552 122.820 0.142 0.000 2.423 31 A HA 0.791 5.107 4.320 -0.007 0.000 0.304 31 A C -1.883 175.755 177.584 0.089 0.000 1.104 31 A CA -0.739 51.363 52.037 0.107 0.000 0.757 31 A CB 1.435 20.489 19.000 0.089 0.000 1.313 31 A HN 0.677 nan 8.150 nan 0.000 0.423 32 L N 1.154 122.388 121.223 0.019 0.000 2.409 32 L HA 0.618 4.954 4.340 -0.007 0.000 0.272 32 L C -1.335 175.446 176.870 -0.150 0.000 0.980 32 L CA -0.293 54.497 54.840 -0.082 0.000 0.826 32 L CB 1.511 43.441 42.059 -0.216 0.000 1.268 32 L HN 0.621 nan 8.230 nan 0.000 0.407 33 L N 6.390 127.416 121.223 -0.327 0.000 2.276 33 L HA 0.552 4.888 4.340 -0.007 0.000 0.286 33 L C -0.186 176.398 176.870 -0.477 0.000 1.061 33 L CA -0.585 53.992 54.840 -0.437 0.000 0.807 33 L CB 1.075 42.581 42.059 -0.923 0.000 1.177 33 L HN 0.631 nan 8.230 nan 0.000 0.429 34 I N 0.140 120.697 120.570 -0.021 0.000 2.509 34 I HA 0.505 4.671 4.170 -0.007 0.000 0.293 34 I C -0.352 176.005 176.117 0.399 0.000 1.020 34 I CA -0.915 60.476 61.300 0.152 0.000 1.088 34 I CB 1.830 39.865 38.000 0.059 0.000 1.267 34 I HN 0.552 nan 8.210 nan 0.000 0.430 35 N N 3.713 122.669 118.700 0.428 0.000 2.366 35 N HA 0.131 4.867 4.740 -0.007 0.000 0.277 35 N C 0.448 176.054 175.510 0.160 0.000 1.275 35 N CA -0.265 52.956 53.050 0.286 0.000 0.964 35 N CB 0.213 38.763 38.487 0.104 0.000 1.167 35 N HN 0.729 nan 8.380 nan 0.000 0.568 36 E N -0.546 119.714 120.200 0.099 0.000 2.130 36 E HA -0.221 4.125 4.350 -0.007 0.000 0.196 36 E C 0.243 176.872 176.600 0.048 0.000 0.998 36 E CA 1.483 57.919 56.400 0.060 0.000 0.806 36 E CB -0.226 29.495 29.700 0.035 0.000 0.738 36 E HN 0.673 nan 8.360 nan 0.000 0.459 37 E N 0.648 120.877 120.200 0.048 0.000 2.320 37 E HA 0.062 4.408 4.350 -0.007 0.000 0.189 37 E C -0.552 176.074 176.600 0.042 0.000 1.100 37 E CA -0.209 56.213 56.400 0.037 0.000 1.009 37 E CB -0.490 29.228 29.700 0.031 0.000 1.145 37 E HN 0.256 nan 8.360 nan 0.000 0.454 38 N N 1.605 120.337 118.700 0.052 0.000 2.686 38 N HA -0.236 4.500 4.740 -0.007 0.000 0.249 38 N C -0.862 174.670 175.510 0.037 0.000 1.082 38 N CA 0.376 53.451 53.050 0.042 0.000 0.725 38 N CB -0.548 37.948 38.487 0.015 0.000 1.009 38 N HN 0.391 nan 8.380 nan 0.000 0.545 39 E N 0.197 120.441 120.200 0.074 0.000 2.175 39 E HA 0.361 4.707 4.350 -0.007 0.000 0.278 39 E C 0.626 177.298 176.600 0.119 0.000 0.969 39 E CA -0.589 55.855 56.400 0.073 0.000 0.796 39 E CB 1.249 31.000 29.700 0.084 0.000 1.104 39 E HN 0.285 nan 8.360 nan 0.000 0.395 40 G N 1.896 110.711 108.800 0.024 0.000 2.406 40 G HA2 0.223 4.179 3.960 -0.007 0.000 0.251 40 G HA3 0.223 4.179 3.960 -0.007 0.000 0.251 40 G C 0.015 174.964 174.900 0.081 0.000 1.271 40 G CA -0.142 44.933 45.100 -0.041 0.000 0.859 40 G HN 0.634 nan 8.290 nan 0.000 0.540 41 F N -0.866 119.069 119.950 -0.025 0.000 2.876 41 F HA 0.554 5.078 4.527 -0.006 0.000 0.344 41 F C 0.301 176.089 175.800 -0.019 0.000 1.029 41 F CA -1.235 56.757 58.000 -0.014 0.000 1.154 41 F CB 0.200 39.184 39.000 -0.026 0.000 1.040 41 F HN 0.502 nan 8.300 nan 0.000 0.576 42 c N 0.586 118.868 118.600 -0.530 0.000 3.288 42 c HA 0.810 5.376 4.570 -0.007 0.000 0.318 42 c C 0.630 174.549 174.090 -0.285 0.000 1.356 42 c CA -0.480 55.645 56.329 -0.341 0.000 1.359 42 c CB 1.215 43.467 42.510 -0.430 0.000 1.688 42 c HN 0.685 nan 8.230 nan 0.000 0.467 43 G N -0.166 108.561 108.800 -0.123 0.000 2.613 43 G HA2 0.827 4.783 3.960 -0.007 0.000 0.303 43 G HA3 0.827 4.783 3.960 -0.007 0.000 0.303 43 G C -0.395 174.479 174.900 -0.042 0.000 1.312 43 G CA 0.124 45.206 45.100 -0.029 0.000 1.036 43 G HN 1.363 nan 8.290 nan 0.000 0.513 44 G N -2.124 106.697 108.800 0.035 0.000 2.608 44 G HA2 0.553 4.509 3.960 -0.007 0.000 0.291 44 G HA3 0.553 4.509 3.960 -0.007 0.000 0.291 44 G C -1.362 173.614 174.900 0.126 0.000 1.425 44 G CA -0.381 44.755 45.100 0.060 0.000 0.787 44 G HN 0.670 nan 8.290 nan 0.000 0.484 45 T N 0.992 115.635 114.554 0.148 0.000 2.824 45 T HA 0.480 4.825 4.350 -0.007 0.000 0.282 45 T C 0.260 175.073 174.700 0.188 0.000 0.993 45 T CA -0.227 61.989 62.100 0.193 0.000 0.967 45 T CB 1.279 70.253 68.868 0.176 0.000 0.960 45 T HN 0.429 nan 8.240 nan 0.000 0.441 46 I N 3.841 124.539 120.570 0.213 0.000 2.517 46 I HA 0.093 4.259 4.170 -0.007 0.000 0.285 46 I C 0.996 177.222 176.117 0.182 0.000 1.106 46 I CA 0.085 61.501 61.300 0.194 0.000 1.402 46 I CB 0.595 38.711 38.000 0.193 0.000 1.399 46 I HN 0.596 nan 8.210 nan 0.000 0.535 47 L N 5.080 126.422 121.223 0.198 0.000 2.537 47 L HA 0.182 4.517 4.340 -0.007 0.000 0.224 47 L C 0.733 177.726 176.870 0.205 0.000 1.065 47 L CA 0.223 55.171 54.840 0.180 0.000 0.860 47 L CB 0.022 42.198 42.059 0.195 0.000 1.086 47 L HN 0.830 nan 8.230 nan 0.000 0.482 48 S N -1.906 113.969 115.700 0.291 0.000 2.669 48 S HA 0.067 4.533 4.470 -0.007 0.000 0.266 48 S C 0.319 175.162 174.600 0.405 0.000 1.149 48 S CA -0.295 58.128 58.200 0.372 0.000 0.842 48 S CB 0.955 64.376 63.200 0.367 0.000 1.160 48 S HN 0.246 nan 8.310 nan 0.000 0.487 49 E N 0.111 120.492 120.200 0.301 0.000 2.204 49 E HA -0.052 4.294 4.350 -0.007 0.000 0.195 49 E C 0.671 177.064 176.600 -0.344 0.000 0.990 49 E CA 1.234 57.535 56.400 -0.166 0.000 0.821 49 E CB -0.459 28.957 29.700 -0.473 0.000 0.750 49 E HN 0.548 nan 8.360 nan 0.000 0.477 50 F N -0.609 119.307 119.950 -0.057 0.000 2.720 50 F HA 0.278 4.801 4.527 -0.007 0.000 0.301 50 F C -0.040 175.484 175.800 -0.459 0.000 1.103 50 F CA -0.199 57.625 58.000 -0.292 0.000 1.291 50 F CB 0.595 39.325 39.000 -0.449 0.000 1.086 50 F HN -0.136 nan 8.300 nan 0.000 0.592 51 Y N 0.684 121.107 120.300 0.205 0.000 2.393 51 Y HA 0.545 5.091 4.550 -0.007 0.000 0.341 51 Y C -0.169 175.810 175.900 0.131 0.000 0.988 51 Y CA -1.497 56.696 58.100 0.155 0.000 1.078 51 Y CB 1.327 39.871 38.460 0.139 0.000 1.203 51 Y HN -0.337 nan 8.280 nan 0.000 0.453 52 I N 4.422 125.155 120.570 0.271 0.000 2.474 52 I HA 0.278 4.444 4.170 -0.007 0.000 0.294 52 I C -0.789 175.457 176.117 0.215 0.000 1.005 52 I CA -1.009 60.414 61.300 0.206 0.000 1.113 52 I CB 1.644 39.735 38.000 0.153 0.000 1.289 52 I HN 0.431 nan 8.210 nan 0.000 0.436 53 L N 5.464 126.800 121.223 0.188 0.000 2.307 53 L HA 0.692 5.028 4.340 -0.007 0.000 0.282 53 L C 0.083 177.025 176.870 0.121 0.000 1.051 53 L CA 0.783 55.728 54.840 0.174 0.000 0.804 53 L CB 1.426 43.591 42.059 0.176 0.000 1.197 53 L HN 0.826 nan 8.230 nan 0.000 0.431 54 T N 2.949 117.553 114.554 0.084 0.000 2.671 54 T HA 0.800 5.146 4.350 -0.007 0.000 0.300 54 T C -1.422 173.240 174.700 -0.063 0.000 1.238 54 T CA -0.068 62.032 62.100 0.001 0.000 1.020 54 T CB 1.080 69.919 68.868 -0.047 0.000 1.503 54 T HN 0.858 nan 8.240 nan 0.000 0.497 55 A N 0.613 123.333 122.820 -0.166 0.000 2.310 55 A HA 0.740 5.056 4.320 -0.007 0.000 0.299 55 A C 1.480 178.836 177.584 -0.380 0.000 1.147 55 A CA 0.237 52.121 52.037 -0.255 0.000 0.818 55 A CB 0.407 19.224 19.000 -0.306 0.000 1.096 55 A HN 1.223 nan 8.150 nan 0.000 0.495 56 A N 1.251 123.794 122.820 -0.461 0.000 1.940 56 A HA -0.195 4.121 4.320 -0.007 0.000 0.219 56 A C 1.842 178.987 177.584 -0.732 0.000 1.176 56 A CA 1.947 53.606 52.037 -0.629 0.000 0.631 56 A CB -1.068 17.399 19.000 -0.888 0.000 0.814 56 A HN 1.113 nan 8.150 nan 0.000 0.446 57 H N -1.666 116.910 119.070 -0.824 0.000 2.491 57 H HA -0.102 4.450 4.556 -0.007 0.000 0.290 57 H C 1.916 177.203 175.328 -0.069 0.000 1.050 57 H CA 1.469 57.264 56.048 -0.422 0.000 1.309 57 H CB -0.811 28.682 29.762 -0.448 0.000 1.392 57 H HN 0.418 nan 8.280 nan 0.000 0.554 58 c N 1.360 119.616 118.600 -0.574 0.000 2.419 58 c HA -0.026 4.540 4.570 -0.007 0.000 0.281 58 c C 2.944 176.968 174.090 -0.110 0.000 1.336 58 c CA 0.346 56.507 56.329 -0.279 0.000 1.770 58 c CB -1.064 41.236 42.510 -0.349 0.000 1.929 58 c HN 0.529 nan 8.230 nan 0.000 0.509 59 L N -1.126 119.977 121.223 -0.199 0.000 2.549 59 L HA -0.094 4.242 4.340 -0.007 0.000 0.229 59 L C 0.441 177.160 176.870 -0.253 0.000 1.158 59 L CA 0.908 55.624 54.840 -0.207 0.000 0.842 59 L CB -0.468 41.445 42.059 -0.245 0.000 0.952 59 L HN 0.421 nan 8.230 nan 0.000 0.452 60 Y N 0.559 120.848 120.300 -0.018 0.000 2.845 60 Y HA 0.429 4.978 4.550 -0.001 0.000 0.385 60 Y C 1.141 177.016 175.900 -0.042 0.000 1.133 60 Y CA -1.102 57.003 58.100 0.008 0.000 1.660 60 Y CB -0.494 38.002 38.460 0.060 0.000 1.683 60 Y HN 0.022 nan 8.280 nan 0.000 0.503 61 A N 0.823 123.407 122.820 -0.393 0.000 2.642 61 A HA -0.150 4.166 4.320 -0.007 0.000 0.228 61 A C 1.366 178.921 177.584 -0.048 0.000 1.045 61 A CA 0.523 52.359 52.037 -0.335 0.000 0.760 61 A CB 0.432 19.040 19.000 -0.653 0.000 0.958 61 A HN 0.782 nan 8.150 nan 0.000 0.505 62 K N 0.787 121.185 120.400 -0.003 0.000 2.005 62 K HA -0.030 4.285 4.320 -0.007 0.000 0.206 62 K C 1.219 177.873 176.600 0.090 0.000 1.044 62 K CA 1.347 57.658 56.287 0.041 0.000 0.942 62 K CB 0.057 32.568 32.500 0.018 0.000 0.727 62 K HN 0.731 nan 8.250 nan 0.000 0.439 63 R N 0.511 121.065 120.500 0.091 0.000 2.637 63 R HA 0.342 4.678 4.340 -0.007 0.000 0.291 63 R C -1.480 174.948 176.300 0.212 0.000 0.963 63 R CA -0.584 55.557 56.100 0.068 0.000 0.901 63 R CB 1.032 31.336 30.300 0.007 0.000 1.160 63 R HN 0.027 nan 8.270 nan 0.000 0.457 64 F N -0.152 119.848 119.950 0.083 0.000 2.686 64 F HA 0.588 5.110 4.527 -0.008 0.000 0.311 64 F C -1.604 174.257 175.800 0.101 0.000 1.128 64 F CA -1.131 56.962 58.000 0.155 0.000 0.946 64 F CB 1.320 40.528 39.000 0.347 0.000 1.336 64 F HN 0.355 nan 8.300 nan 0.000 0.457 65 K N 0.836 121.401 120.400 0.277 0.000 2.346 65 K HA 0.834 5.150 4.320 -0.007 0.000 0.238 65 K C -1.753 174.989 176.600 0.237 0.000 1.039 65 K CA -1.356 55.015 56.287 0.139 0.000 0.861 65 K CB 2.780 35.324 32.500 0.073 0.000 1.278 65 K HN 0.497 nan 8.250 nan 0.000 0.460 66 V N 1.540 121.553 119.914 0.165 0.000 2.448 66 V HA 0.401 4.517 4.120 -0.007 0.000 0.295 66 V C -0.490 175.671 176.094 0.112 0.000 1.025 66 V CA -0.782 61.602 62.300 0.139 0.000 0.859 66 V CB 1.378 33.284 31.823 0.139 0.000 0.988 66 V HN 0.587 nan 8.190 nan 0.000 0.431 67 R N 3.360 123.892 120.500 0.052 0.000 2.407 67 R HA 0.802 5.138 4.340 -0.007 0.000 0.303 67 R C -0.847 175.480 176.300 0.046 0.000 0.981 67 R CA -0.392 55.732 56.100 0.039 0.000 0.905 67 R CB 1.786 32.061 30.300 -0.041 0.000 1.099 67 R HN 0.698 nan 8.270 nan 0.000 0.459 68 V N 0.926 120.885 119.914 0.076 0.000 3.001 68 V HA 0.830 4.946 4.120 -0.007 0.000 0.314 68 V C 0.618 176.750 176.094 0.063 0.000 1.099 68 V CA 0.111 62.453 62.300 0.070 0.000 0.989 68 V CB 1.479 33.340 31.823 0.064 0.000 1.040 68 V HN 0.936 nan 8.190 nan 0.000 0.434 69 G N 1.209 110.042 108.800 0.056 0.000 2.253 69 G HA2 -0.198 3.758 3.960 -0.007 0.000 0.251 69 G HA3 -0.198 3.758 3.960 -0.007 0.000 0.251 69 G C -0.144 174.783 174.900 0.045 0.000 0.998 69 G CA 0.398 45.521 45.100 0.038 0.000 0.621 69 G HN 0.910 nan 8.290 nan 0.000 0.524 70 D N 0.241 120.682 120.400 0.069 0.000 2.313 70 D HA 0.511 5.146 4.640 -0.007 0.000 0.239 70 D C 1.498 177.929 176.300 0.219 0.000 1.142 70 D CA -0.397 53.653 54.000 0.083 0.000 0.847 70 D CB 0.922 41.732 40.800 0.016 0.000 1.082 70 D HN 0.389 nan 8.370 nan 0.000 0.480 71 R N 1.644 122.236 120.500 0.153 0.000 2.210 71 R HA 0.056 4.392 4.340 -0.007 0.000 0.203 71 R C 0.505 176.943 176.300 0.230 0.000 1.010 71 R CA 0.231 56.426 56.100 0.157 0.000 1.008 71 R CB 0.291 30.599 30.300 0.015 0.000 0.923 71 R HN 0.348 nan 8.270 nan 0.000 0.469 72 N N 0.713 119.518 118.700 0.174 0.000 2.573 72 N HA 0.006 4.742 4.740 -0.007 0.000 0.262 72 N C 0.560 176.125 175.510 0.092 0.000 1.029 72 N CA -0.105 53.029 53.050 0.140 0.000 0.882 72 N CB 1.299 39.827 38.487 0.069 0.000 1.204 72 N HN -0.061 nan 8.380 nan 0.000 0.519 73 T N -0.307 114.297 114.554 0.082 0.000 2.969 73 T HA -0.121 4.225 4.350 -0.007 0.000 0.271 73 T C 0.446 175.138 174.700 -0.013 0.000 1.127 73 T CA 1.099 63.177 62.100 -0.035 0.000 1.102 73 T CB -0.091 68.723 68.868 -0.090 0.000 0.855 73 T HN 0.561 nan 8.240 nan 0.000 0.536 82 V N 3.437 123.308 119.914 -0.072 0.000 2.398 82 V HA 0.513 4.629 4.120 -0.007 0.000 0.286 82 V C -0.425 175.549 176.094 -0.200 0.000 1.026 82 V CA -0.338 61.935 62.300 -0.044 0.000 0.868 82 V CB 1.341 33.137 31.823 -0.045 0.000 0.982 82 V HN 0.844 nan 8.190 nan 0.000 0.443 83 H N 3.188 122.248 119.070 -0.017 0.000 2.529 83 H HA 0.458 5.010 4.556 -0.007 0.000 0.348 83 H C -0.572 174.742 175.328 -0.023 0.000 1.079 83 H CA -0.627 55.407 56.048 -0.025 0.000 1.198 83 H CB 2.311 32.056 29.762 -0.029 0.000 1.521 83 H HN 0.661 nan 8.280 nan 0.000 0.514 84 E N 1.605 121.831 120.200 0.042 0.000 2.349 84 E HA 0.246 4.592 4.350 -0.007 0.000 0.262 84 E C -0.324 176.270 176.600 -0.011 0.000 1.088 84 E CA -0.759 55.634 56.400 -0.011 0.000 0.899 84 E CB 1.829 31.505 29.700 -0.040 0.000 1.044 84 E HN 0.173 nan 8.360 nan 0.000 0.420 85 V N 2.316 122.173 119.914 -0.095 0.000 2.432 85 V HA 0.011 4.127 4.120 -0.007 0.000 0.275 85 V C 1.147 177.188 176.094 -0.088 0.000 1.043 85 V CA 0.100 62.340 62.300 -0.101 0.000 0.925 85 V CB 1.224 32.908 31.823 -0.231 0.000 0.985 85 V HN 0.801 nan 8.190 nan 0.000 0.466 86 E N 3.605 123.774 120.200 -0.051 0.000 2.057 86 E HA 0.058 4.404 4.350 -0.007 0.000 0.190 86 E C -0.081 176.488 176.600 -0.051 0.000 0.969 86 E CA 0.743 57.112 56.400 -0.051 0.000 0.812 86 E CB 0.704 30.374 29.700 -0.050 0.000 0.777 86 E HN 0.536 nan 8.360 nan 0.000 0.455 87 V N 1.724 121.617 119.914 -0.035 0.000 2.656 87 V HA 0.319 4.435 4.120 -0.007 0.000 0.307 87 V C -0.523 175.587 176.094 0.026 0.000 1.051 87 V CA -0.878 61.417 62.300 -0.009 0.000 0.893 87 V CB 1.879 33.703 31.823 0.003 0.000 0.999 87 V HN -0.044 nan 8.190 nan 0.000 0.426 88 V N 5.832 125.765 119.914 0.033 0.000 2.347 88 V HA 0.499 4.615 4.120 -0.007 0.000 0.280 88 V C -0.252 175.895 176.094 0.087 0.000 1.021 88 V CA -0.258 62.090 62.300 0.081 0.000 0.847 88 V CB 1.440 33.314 31.823 0.085 0.000 0.990 88 V HN 0.703 nan 8.190 nan 0.000 0.444 89 I N 5.351 125.995 120.570 0.123 0.000 2.359 89 I HA 0.467 4.633 4.170 -0.007 0.000 0.284 89 I C -0.031 176.252 176.117 0.277 0.000 1.018 89 I CA -0.346 61.032 61.300 0.130 0.000 1.173 89 I CB 1.172 39.182 38.000 0.016 0.000 1.326 89 I HN 0.500 nan 8.210 nan 0.000 0.462 90 K N 5.307 125.858 120.400 0.251 0.000 2.182 90 K HA 0.301 4.617 4.320 -0.007 0.000 0.262 90 K C -0.198 176.600 176.600 0.329 0.000 0.957 90 K CA -0.698 55.733 56.287 0.238 0.000 0.842 90 K CB 1.086 33.648 32.500 0.103 0.000 1.099 90 K HN 0.507 nan 8.250 nan 0.000 0.438 91 H N 3.636 122.777 119.070 0.119 0.000 3.046 91 H HA -0.039 4.513 4.556 -0.008 0.000 0.303 91 H C 0.476 175.851 175.328 0.079 0.000 1.002 91 H CA 0.658 56.705 56.048 -0.002 0.000 1.460 91 H CB 0.845 30.331 29.762 -0.461 0.000 1.493 91 H HN 0.735 nan 8.280 nan 0.000 0.559 92 N N 4.276 123.010 118.700 0.057 0.000 2.453 92 N HA -0.140 4.596 4.740 -0.007 0.000 0.183 92 N C 0.990 176.556 175.510 0.094 0.000 1.041 92 N CA 0.908 54.011 53.050 0.089 0.000 0.900 92 N CB -0.122 38.383 38.487 0.029 0.000 0.961 92 N HN 0.532 nan 8.380 nan 0.000 0.443 93 R N -1.158 119.428 120.500 0.144 0.000 2.317 93 R HA 0.156 4.491 4.340 -0.007 0.000 0.208 93 R C -0.263 175.992 176.300 -0.075 0.000 0.914 93 R CA -0.492 55.482 56.100 -0.211 0.000 1.060 93 R CB -0.211 29.498 30.300 -0.985 0.000 1.015 93 R HN 0.174 nan 8.270 nan 0.000 0.498 94 F N 2.853 122.822 119.950 0.031 0.000 2.608 94 F HA -0.046 4.479 4.527 -0.003 0.000 0.380 94 F C 0.417 176.256 175.800 0.066 0.000 1.083 94 F CA 0.094 58.144 58.000 0.083 0.000 1.266 94 F CB 0.625 39.664 39.000 0.065 0.000 1.076 94 F HN -0.120 nan 8.300 nan 0.000 0.574 95 T N 3.476 117.521 114.554 -0.848 0.000 2.841 95 T HA 0.252 4.597 4.350 -0.007 0.000 0.285 95 T C 0.630 174.730 174.700 -1.000 0.000 0.991 95 T CA -0.994 60.691 62.100 -0.691 0.000 0.966 95 T CB 1.611 70.316 68.868 -0.272 0.000 0.962 95 T HN 0.855 nan 8.240 nan 0.000 0.438 96 K N 1.815 121.784 120.400 -0.719 0.000 2.211 96 K HA -0.145 4.171 4.320 -0.007 0.000 0.204 96 K C 1.669 178.174 176.600 -0.159 0.000 1.047 96 K CA 1.570 57.630 56.287 -0.378 0.000 0.935 96 K CB 0.059 32.429 32.500 -0.216 0.000 0.728 96 K HN 0.800 nan 8.250 nan 0.000 0.452 97 E N -0.676 119.396 120.200 -0.212 0.000 2.028 97 E HA -0.146 4.200 4.350 -0.007 0.000 0.191 97 E C 1.846 178.317 176.600 -0.216 0.000 0.988 97 E CA 1.868 58.161 56.400 -0.178 0.000 0.799 97 E CB -0.034 29.585 29.700 -0.136 0.000 0.755 97 E HN 0.467 nan 8.360 nan 0.000 0.447 98 T N -3.275 111.172 114.554 -0.178 0.000 3.014 98 T HA -0.009 4.337 4.350 -0.007 0.000 0.250 98 T C 0.293 174.921 174.700 -0.119 0.000 1.060 98 T CA -0.173 61.822 62.100 -0.175 0.000 1.040 98 T CB 0.036 68.866 68.868 -0.063 0.000 0.971 98 T HN 0.149 nan 8.240 nan 0.000 0.497 99 Y N 0.912 121.006 120.300 -0.344 0.000 4.668 99 Y HA -0.146 4.397 4.550 -0.011 0.000 0.234 99 Y C 0.384 176.350 175.900 0.110 0.000 1.056 99 Y CA 0.011 58.048 58.100 -0.106 0.000 2.025 99 Y CB -2.421 35.917 38.460 -0.203 0.000 1.613 99 Y HN 0.413 nan 8.280 nan 0.000 0.653 100 D N -0.332 120.155 120.400 0.145 0.000 2.382 100 D HA 0.255 4.891 4.640 -0.007 0.000 0.240 100 D C 0.609 177.090 176.300 0.302 0.000 1.146 100 D CA 0.464 54.551 54.000 0.146 0.000 0.897 100 D CB 0.073 40.946 40.800 0.122 0.000 1.197 100 D HN 0.066 nan 8.370 nan 0.000 0.432 101 F N -0.084 119.925 119.950 0.099 0.000 3.091 101 F HA -0.238 4.285 4.527 -0.008 0.000 0.288 101 F C 0.487 176.213 175.800 -0.123 0.000 0.907 101 F CA 0.322 58.225 58.000 -0.162 0.000 1.028 101 F CB -1.552 37.238 39.000 -0.350 0.000 1.022 101 F HN 0.306 nan 8.300 nan 0.000 0.665 102 D N 2.198 122.669 120.400 0.117 0.000 2.551 102 D HA 0.463 5.099 4.640 -0.007 0.000 0.223 102 D C 0.007 176.184 176.300 -0.204 0.000 1.144 102 D CA 0.407 54.432 54.000 0.043 0.000 1.025 102 D CB 0.023 40.951 40.800 0.215 0.000 1.085 102 D HN 0.468 nan 8.370 nan 0.000 0.506 103 I N 0.837 121.197 120.570 -0.351 0.000 2.841 103 I HA 0.670 4.836 4.170 -0.007 0.000 0.298 103 I C -1.937 174.038 176.117 -0.237 0.000 1.304 103 I CA -0.626 60.455 61.300 -0.365 0.000 1.019 103 I CB 1.800 39.387 38.000 -0.687 0.000 1.282 103 I HN 0.259 nan 8.210 nan 0.000 0.432 104 A N 5.675 128.483 122.820 -0.021 0.000 2.574 104 A HA 0.779 5.095 4.320 -0.007 0.000 0.297 104 A C -2.059 175.701 177.584 0.292 0.000 1.062 104 A CA -0.480 51.672 52.037 0.192 0.000 0.686 104 A CB 1.944 20.979 19.000 0.059 0.000 1.285 104 A HN 0.411 nan 8.150 nan 0.000 0.403 105 V N 2.125 122.255 119.914 0.360 0.000 2.540 105 V HA 0.528 4.643 4.120 -0.007 0.000 0.302 105 V C -0.564 175.676 176.094 0.243 0.000 1.035 105 V CA -0.377 62.089 62.300 0.276 0.000 0.873 105 V CB 1.525 33.467 31.823 0.198 0.000 0.992 105 V HN 0.736 nan 8.190 nan 0.000 0.428 106 L N 4.960 126.335 121.223 0.253 0.000 2.322 106 L HA 0.658 4.994 4.340 -0.007 0.000 0.281 106 L C 0.042 177.016 176.870 0.174 0.000 1.014 106 L CA -0.547 54.414 54.840 0.203 0.000 0.815 106 L CB 1.627 43.804 42.059 0.198 0.000 1.247 106 L HN 0.556 nan 8.230 nan 0.000 0.421 107 R N 3.575 124.111 120.500 0.059 0.000 2.294 107 R HA 0.594 4.930 4.340 -0.007 0.000 0.319 107 R C -0.958 175.289 176.300 -0.087 0.000 0.984 107 R CA -0.607 55.376 56.100 -0.195 0.000 0.861 107 R CB 0.982 31.138 30.300 -0.239 0.000 1.104 107 R HN 0.605 nan 8.270 nan 0.000 0.451 108 L N 4.323 125.522 121.223 -0.039 0.000 2.439 108 L HA 0.237 4.573 4.340 -0.007 0.000 0.261 108 L C 1.481 178.436 176.870 0.141 0.000 1.153 108 L CA -0.364 54.513 54.840 0.061 0.000 0.808 108 L CB 0.951 43.036 42.059 0.044 0.000 1.126 108 L HN 0.674 nan 8.230 nan 0.000 0.460 109 K N -0.126 120.340 120.400 0.110 0.000 2.062 109 K HA -0.029 4.287 4.320 -0.007 0.000 0.205 109 K C 0.510 177.236 176.600 0.210 0.000 1.051 109 K CA 1.196 57.548 56.287 0.109 0.000 0.941 109 K CB 0.004 32.530 32.500 0.043 0.000 0.719 109 K HN 0.813 nan 8.250 nan 0.000 0.440 110 T N -0.031 114.640 114.554 0.195 0.000 2.887 110 T HA 0.374 4.720 4.350 -0.007 0.000 0.288 110 T C -2.893 171.758 174.700 -0.082 0.000 1.021 110 T CA -2.487 59.693 62.100 0.133 0.000 1.000 110 T CB 2.312 71.216 68.868 0.060 0.000 1.034 110 T HN -0.187 nan 8.240 nan 0.000 0.467 111 P HA 0.368 nan 4.420 nan 0.000 0.275 111 P C -0.326 176.682 177.300 -0.486 0.000 1.228 111 P CA -0.601 61.924 63.100 -0.958 0.000 0.786 111 P CB 0.716 31.750 31.700 -1.110 0.000 0.927 112 I N 1.711 121.914 120.570 -0.613 0.000 2.556 112 I HA 0.056 4.222 4.170 -0.007 0.000 0.284 112 I C 0.907 176.685 176.117 -0.565 0.000 1.114 112 I CA 0.414 61.402 61.300 -0.519 0.000 1.418 112 I CB 0.246 37.993 38.000 -0.421 0.000 1.394 112 I HN 0.203 nan 8.210 nan 0.000 0.552 113 T N 6.963 121.335 114.554 -0.303 0.000 2.749 113 T HA 0.338 4.684 4.350 -0.007 0.000 0.295 113 T C -0.159 174.433 174.700 -0.180 0.000 0.936 113 T CA -0.323 61.594 62.100 -0.304 0.000 1.060 113 T CB -0.027 68.766 68.868 -0.125 0.000 0.904 113 T HN 0.067 nan 8.240 nan 0.000 0.500 114 F N 4.237 124.167 119.950 -0.033 0.000 2.418 114 F HA 0.593 5.116 4.527 -0.007 0.000 0.341 114 F C 1.298 177.087 175.800 -0.018 0.000 1.120 114 F CA -0.924 57.063 58.000 -0.023 0.000 1.232 114 F CB 0.450 39.443 39.000 -0.012 0.000 1.175 114 F HN 0.588 nan 8.300 nan 0.000 0.569 115 R N 0.880 121.490 120.500 0.184 0.000 2.944 115 R HA 0.499 4.835 4.340 -0.007 0.000 0.270 115 R C -1.372 174.951 176.300 0.037 0.000 0.989 115 R CA -1.256 54.893 56.100 0.082 0.000 0.853 115 R CB 0.621 30.952 30.300 0.052 0.000 1.430 115 R HN 0.390 nan 8.270 nan 0.000 0.450 116 M N 2.686 122.291 119.600 0.008 0.000 2.290 116 M HA 0.118 4.594 4.480 -0.007 0.000 0.356 116 M C -0.159 176.118 176.300 -0.039 0.000 1.448 116 M CA 1.063 56.348 55.300 -0.025 0.000 0.993 116 M CB -0.531 32.055 32.600 -0.023 0.000 1.934 116 M HN 0.733 nan 8.290 nan 0.000 0.461 117 N N 1.776 120.424 118.700 -0.088 0.000 2.909 117 N HA -0.143 4.593 4.740 -0.007 0.000 0.242 117 N C -1.291 174.163 175.510 -0.092 0.000 0.975 117 N CA 0.990 53.970 53.050 -0.117 0.000 0.921 117 N CB -1.326 37.115 38.487 -0.077 0.000 1.112 117 N HN 0.480 nan 8.380 nan 0.000 0.581 118 V N -0.011 119.878 119.914 -0.042 0.000 2.498 118 V HA 0.833 4.949 4.120 -0.007 0.000 0.283 118 V C -0.198 175.930 176.094 0.057 0.000 1.015 118 V CA -0.231 62.092 62.300 0.037 0.000 0.867 118 V CB 1.667 33.562 31.823 0.120 0.000 1.025 118 V HN 0.391 nan 8.190 nan 0.000 0.441 119 A N 6.611 129.385 122.820 -0.076 0.000 2.605 119 A HA 1.012 5.328 4.320 -0.007 0.000 0.294 119 A C -3.308 174.163 177.584 -0.188 0.000 1.062 119 A CA -1.303 50.537 52.037 -0.329 0.000 0.682 119 A CB 2.467 21.338 19.000 -0.215 0.000 1.278 119 A HN 0.459 nan 8.150 nan 0.000 0.410 120 P HA 0.531 nan 4.420 nan 0.000 0.279 120 P C -0.193 177.154 177.300 0.079 0.000 1.252 120 P CA -0.021 63.032 63.100 -0.077 0.000 0.811 120 P CB 1.476 33.071 31.700 -0.176 0.000 1.035 121 A N 1.542 124.388 122.820 0.043 0.000 2.286 121 A HA 0.419 4.735 4.320 -0.007 0.000 0.286 121 A C 0.074 177.542 177.584 -0.193 0.000 1.097 121 A CA -0.397 51.471 52.037 -0.281 0.000 0.821 121 A CB -0.060 18.620 19.000 -0.534 0.000 1.076 121 A HN 0.626 nan 8.150 nan 0.000 0.490 122 C N 1.236 120.353 119.300 -0.304 0.000 2.536 122 C HA 0.486 4.942 4.460 -0.007 0.000 0.396 122 C C 0.937 175.958 174.990 0.053 0.000 1.279 122 C CA -0.362 58.544 59.018 -0.188 0.000 2.148 122 C CB -0.875 26.565 27.740 -0.499 0.000 2.584 122 C HN 0.735 nan 8.230 nan 0.000 0.579 123 L N 1.489 122.793 121.223 0.135 0.000 2.642 123 L HA 0.423 4.759 4.340 -0.007 0.000 0.229 123 L C 0.523 177.578 176.870 0.308 0.000 1.179 123 L CA -0.368 54.597 54.840 0.207 0.000 0.834 123 L CB 0.340 42.486 42.059 0.146 0.000 1.515 123 L HN 0.640 nan 8.230 nan 0.000 0.512 124 E N -0.408 119.850 120.200 0.096 0.000 2.191 124 E HA 0.216 4.562 4.350 -0.007 0.000 0.274 124 E C 0.184 176.843 176.600 0.098 0.000 0.948 124 E CA -0.524 55.917 56.400 0.070 0.000 0.802 124 E CB 2.313 32.019 29.700 0.010 0.000 1.137 124 E HN 0.342 nan 8.360 nan 0.000 0.397 125 R N 2.137 122.674 120.500 0.062 0.000 2.082 125 R HA -0.200 4.136 4.340 -0.007 0.000 0.234 125 R C 1.418 177.718 176.300 0.001 0.000 1.136 125 R CA 2.632 58.750 56.100 0.030 0.000 0.935 125 R CB -0.129 30.183 30.300 0.019 0.000 0.842 125 R HN 0.624 nan 8.270 nan 0.000 0.430 126 D N -0.719 119.689 120.400 0.012 0.000 2.117 126 D HA -0.230 4.406 4.640 -0.007 0.000 0.197 126 D C 1.808 178.092 176.300 -0.027 0.000 0.987 126 D CA 1.038 55.028 54.000 -0.017 0.000 0.829 126 D CB -1.113 39.684 40.800 -0.006 0.000 0.961 126 D HN 0.453 nan 8.370 nan 0.000 0.460 127 W N 1.921 123.117 121.300 -0.174 0.000 2.358 127 W HA -0.009 4.647 4.660 -0.007 0.000 0.303 127 W C 2.594 178.933 176.519 -0.301 0.000 1.208 127 W CA 2.509 59.709 57.345 -0.243 0.000 1.274 127 W CB -0.400 28.899 29.460 -0.268 0.000 1.138 127 W HN 0.073 nan 8.180 nan 0.000 0.515 128 A N 0.305 123.005 122.820 -0.201 0.000 1.883 128 A HA -0.263 4.053 4.320 -0.007 0.000 0.217 128 A C 1.812 179.130 177.584 -0.444 0.000 1.186 128 A CA 2.097 53.895 52.037 -0.399 0.000 0.624 128 A CB -0.930 17.985 19.000 -0.142 0.000 0.822 128 A HN 0.500 nan 8.150 nan 0.000 0.444 129 E N 0.281 120.296 120.200 -0.309 0.000 2.077 129 E HA -0.115 4.231 4.350 -0.007 0.000 0.193 129 E C 1.632 178.016 176.600 -0.360 0.000 0.989 129 E CA 1.307 57.526 56.400 -0.302 0.000 0.800 129 E CB -0.200 29.378 29.700 -0.202 0.000 0.746 129 E HN 0.705 nan 8.360 nan 0.000 0.452 130 S N 0.578 116.055 115.700 -0.373 0.000 2.871 130 S HA 0.080 4.546 4.470 -0.007 0.000 0.254 130 S C 1.000 175.304 174.600 -0.492 0.000 1.088 130 S CA -0.162 57.820 58.200 -0.364 0.000 1.166 130 S CB -0.053 62.985 63.200 -0.269 0.000 0.826 130 S HN 0.151 nan 8.310 nan 0.000 0.471 131 M N 0.164 119.384 119.600 -0.633 0.000 2.801 131 M HA -0.225 4.251 4.480 -0.007 0.000 0.148 131 M C 1.272 176.986 176.300 -0.977 0.000 0.695 131 M CA 2.131 56.863 55.300 -0.946 0.000 0.559 131 M CB -3.295 28.896 32.600 -0.682 0.000 2.057 131 M HN 0.822 nan 8.290 nan 0.000 0.278 132 T N -3.068 111.109 114.554 -0.630 0.000 3.069 132 T HA 0.212 4.558 4.350 -0.007 0.000 0.252 132 T C 0.864 175.377 174.700 -0.312 0.000 1.053 132 T CA -0.134 61.702 62.100 -0.440 0.000 0.964 132 T CB 0.522 69.194 68.868 -0.326 0.000 1.005 132 T HN 0.377 nan 8.240 nan 0.000 0.532 133 Q N 1.467 121.090 119.800 -0.295 0.000 2.471 133 Q HA 0.313 4.649 4.340 -0.007 0.000 0.223 133 Q C 1.024 177.051 176.000 0.044 0.000 1.045 133 Q CA 0.028 55.788 55.803 -0.073 0.000 0.956 133 Q CB 0.945 29.698 28.738 0.026 0.000 1.249 133 Q HN 0.354 nan 8.270 nan 0.000 0.549 134 K N -0.057 120.394 120.400 0.085 0.000 2.155 134 K HA -0.037 4.279 4.320 -0.007 0.000 0.203 134 K C 0.870 177.589 176.600 0.197 0.000 1.052 134 K CA 1.245 57.600 56.287 0.114 0.000 0.948 134 K CB 0.196 32.730 32.500 0.056 0.000 0.728 134 K HN 0.792 nan 8.250 nan 0.000 0.448 135 T N -2.869 111.795 114.554 0.183 0.000 2.843 135 T HA 0.641 4.987 4.350 -0.007 0.000 0.302 135 T C -0.131 174.554 174.700 -0.025 0.000 1.232 135 T CA -0.883 61.243 62.100 0.044 0.000 1.009 135 T CB 2.219 71.089 68.868 0.003 0.000 1.254 135 T HN 0.106 nan 8.240 nan 0.000 0.504 136 G N -0.292 108.347 108.800 -0.269 0.000 3.015 136 G HA2 0.764 4.720 3.960 -0.007 0.000 0.281 136 G HA3 0.764 4.720 3.960 -0.007 0.000 0.281 136 G C -1.536 173.140 174.900 -0.373 0.000 1.386 136 G CA -1.149 43.715 45.100 -0.395 0.000 0.959 136 G HN 0.900 nan 8.290 nan 0.000 0.522 137 I N 0.127 120.445 120.570 -0.419 0.000 2.466 137 I HA 0.442 4.608 4.170 -0.007 0.000 0.289 137 I C -0.564 175.439 176.117 -0.190 0.000 1.026 137 I CA -0.995 60.197 61.300 -0.181 0.000 1.078 137 I CB 2.159 40.175 38.000 0.026 0.000 1.249 137 I HN 0.305 nan 8.210 nan 0.000 0.429 138 V N 5.979 125.853 119.914 -0.066 0.000 2.667 138 V HA 0.831 4.947 4.120 -0.007 0.000 0.308 138 V C -0.289 175.845 176.094 0.065 0.000 1.048 138 V CA 0.050 62.390 62.300 0.067 0.000 0.928 138 V CB 2.063 34.009 31.823 0.205 0.000 1.004 138 V HN 0.899 nan 8.190 nan 0.000 0.444 139 S N 3.714 119.465 115.700 0.084 0.000 2.618 139 S HA 1.035 5.501 4.470 -0.007 0.000 0.277 139 S C -0.380 174.217 174.600 -0.007 0.000 1.138 139 S CA -0.156 58.051 58.200 0.011 0.000 0.844 139 S CB 1.751 64.949 63.200 -0.004 0.000 1.127 139 S HN 2.014 nan 8.310 nan 0.000 0.474 140 G N -0.337 108.394 108.800 -0.114 0.000 2.313 140 G HA2 0.450 4.406 3.960 -0.007 0.000 0.296 140 G HA3 0.450 4.406 3.960 -0.007 0.000 0.296 140 G C -1.284 173.475 174.900 -0.234 0.000 1.356 140 G CA -0.832 44.209 45.100 -0.099 0.000 0.833 140 G HN 0.563 nan 8.290 nan 0.000 0.552 141 F N 1.514 121.460 119.950 -0.007 0.000 2.639 141 F HA 0.400 4.923 4.527 -0.007 0.000 0.300 141 F C 1.830 177.630 175.800 -0.001 0.000 1.109 141 F CA 0.223 58.217 58.000 -0.009 0.000 1.335 141 F CB 0.739 39.731 39.000 -0.014 0.000 1.014 141 F HN 0.650 nan 8.300 nan 0.000 0.537 142 G N 0.469 109.347 108.800 0.129 0.000 2.631 142 G HA2 0.200 4.156 3.960 -0.007 0.000 0.271 142 G HA3 0.200 4.156 3.960 -0.007 0.000 0.271 142 G C 0.140 175.075 174.900 0.059 0.000 1.302 142 G CA -0.743 44.412 45.100 0.093 0.000 1.002 142 G HN 0.158 nan 8.290 nan 0.000 0.519 143 R N -1.143 119.387 120.500 0.050 0.000 2.679 143 R HA 0.136 4.472 4.340 -0.007 0.000 0.268 143 R C 1.467 177.745 176.300 -0.036 0.000 1.044 143 R CA 0.779 56.896 56.100 0.028 0.000 1.105 143 R CB 0.296 30.625 30.300 0.049 0.000 0.989 143 R HN 0.654 nan 8.270 nan 0.000 0.447 144 T N -1.785 112.704 114.554 -0.108 0.000 3.086 144 T HA 0.110 4.456 4.350 -0.007 0.000 0.250 144 T C 0.471 174.779 174.700 -0.653 0.000 1.074 144 T CA 0.171 62.077 62.100 -0.322 0.000 0.988 144 T CB 0.068 68.736 68.868 -0.334 0.000 0.988 144 T HN 0.532 nan 8.240 nan 0.000 0.530 148 K N 0.923 121.379 120.400 0.095 0.000 2.263 148 K HA 0.648 4.964 4.320 -0.007 0.000 0.272 148 K C -0.333 176.329 176.600 0.103 0.000 1.033 148 K CA 0.091 56.423 56.287 0.076 0.000 0.884 148 K CB 1.789 34.316 32.500 0.046 0.000 1.107 148 K HN 0.254 nan 8.250 nan 0.000 0.460 149 G N 1.538 110.395 108.800 0.095 0.000 2.328 149 G HA2 0.147 4.103 3.960 -0.007 0.000 0.295 149 G HA3 0.147 4.103 3.960 -0.007 0.000 0.295 149 G C -1.748 173.203 174.900 0.085 0.000 1.413 149 G CA -1.006 44.159 45.100 0.108 0.000 0.817 149 G HN 0.540 nan 8.290 nan 0.000 0.546 150 R N 0.127 120.677 120.500 0.083 0.000 2.543 150 R HA 0.465 4.800 4.340 -0.007 0.000 0.268 150 R C -0.116 176.229 176.300 0.075 0.000 1.067 150 R CA -0.553 55.590 56.100 0.071 0.000 1.142 150 R CB 0.652 30.991 30.300 0.064 0.000 1.110 150 R HN 0.443 nan 8.270 nan 0.000 0.549 151 Q N 1.023 120.869 119.800 0.077 0.000 2.432 151 Q HA -0.001 4.335 4.340 -0.007 0.000 0.264 151 Q C -0.280 175.778 176.000 0.098 0.000 1.035 151 Q CA 0.336 56.194 55.803 0.091 0.000 0.908 151 Q CB 1.014 29.810 28.738 0.096 0.000 1.280 151 Q HN 0.596 nan 8.270 nan 0.000 0.455 152 S N 0.315 116.085 115.700 0.118 0.000 2.548 152 S HA 0.091 4.557 4.470 -0.007 0.000 0.277 152 S C 1.136 175.853 174.600 0.195 0.000 1.315 152 S CA -0.026 58.243 58.200 0.116 0.000 1.050 152 S CB 0.457 63.695 63.200 0.064 0.000 0.918 152 S HN 0.644 nan 8.310 nan 0.000 0.497 153 T N 2.677 117.317 114.554 0.144 0.000 3.067 153 T HA 0.215 4.561 4.350 -0.007 0.000 0.261 153 T C 0.597 175.437 174.700 0.234 0.000 1.110 153 T CA 0.183 62.380 62.100 0.162 0.000 1.113 153 T CB -0.015 68.906 68.868 0.088 0.000 0.917 153 T HN 0.425 nan 8.240 nan 0.000 0.499 154 R N 1.039 121.635 120.500 0.160 0.000 2.460 154 R HA 0.518 4.854 4.340 -0.007 0.000 0.303 154 R C -0.806 175.406 176.300 -0.148 0.000 0.968 154 R CA -1.145 54.996 56.100 0.069 0.000 0.889 154 R CB 1.615 31.916 30.300 0.002 0.000 1.123 154 R HN 0.218 nan 8.270 nan 0.000 0.455 155 L N 2.762 123.746 121.223 -0.398 0.000 2.410 155 L HA 0.173 4.509 4.340 -0.007 0.000 0.273 155 L C -0.232 176.393 176.870 -0.408 0.000 1.144 155 L CA 0.846 55.173 54.840 -0.855 0.000 0.863 155 L CB 0.189 41.758 42.059 -0.816 0.000 1.140 155 L HN 0.430 nan 8.230 nan 0.000 0.463 156 K N 6.113 126.303 120.400 -0.350 0.000 2.295 156 K HA 0.744 5.060 4.320 -0.007 0.000 0.239 156 K C -0.757 175.751 176.600 -0.153 0.000 0.991 156 K CA -0.812 55.358 56.287 -0.194 0.000 0.845 156 K CB 2.083 34.501 32.500 -0.137 0.000 1.197 156 K HN 0.763 nan 8.250 nan 0.000 0.441 157 M N 0.292 119.834 119.600 -0.097 0.000 2.593 157 M HA 0.688 5.164 4.480 -0.007 0.000 0.290 157 M C -1.819 174.463 176.300 -0.030 0.000 1.244 157 M CA -1.217 54.050 55.300 -0.055 0.000 0.857 157 M CB 2.020 34.590 32.600 -0.049 0.000 1.738 157 M HN 0.471 nan 8.290 nan 0.000 0.461 158 L N 1.144 122.361 121.223 -0.010 0.000 2.543 158 L HA 0.502 4.838 4.340 -0.007 0.000 0.265 158 L C -1.277 175.589 176.870 -0.006 0.000 0.945 158 L CA 0.023 54.861 54.840 -0.003 0.000 0.869 158 L CB 2.417 44.480 42.059 0.008 0.000 1.294 158 L HN 0.974 nan 8.230 nan 0.000 0.405 159 E N 3.375 123.572 120.200 -0.004 0.000 2.316 159 E HA 0.543 4.889 4.350 -0.007 0.000 0.275 159 E C -1.123 175.465 176.600 -0.020 0.000 1.029 159 E CA -0.484 55.906 56.400 -0.017 0.000 0.871 159 E CB 0.967 30.668 29.700 0.003 0.000 1.022 159 E HN 0.544 nan 8.360 nan 0.000 0.418 160 V N 2.474 122.352 119.914 -0.060 0.000 2.483 160 V HA 0.540 4.656 4.120 -0.007 0.000 0.297 160 V C -2.644 173.403 176.094 -0.079 0.000 1.027 160 V CA -2.798 59.479 62.300 -0.039 0.000 0.855 160 V CB 1.260 33.073 31.823 -0.017 0.000 0.995 160 V HN 0.601 nan 8.190 nan 0.000 0.424 161 P HA 0.252 nan 4.420 nan 0.000 0.268 161 P C -0.876 176.413 177.300 -0.018 0.000 1.205 161 P CA 0.203 63.306 63.100 0.006 0.000 0.771 161 P CB 0.141 31.872 31.700 0.053 0.000 0.858 162 Y N 0.950 121.259 120.300 0.015 0.000 2.497 162 Y HA 0.155 4.700 4.550 -0.007 0.000 0.334 162 Y C 0.841 176.705 175.900 -0.060 0.000 1.199 162 Y CA 0.528 58.622 58.100 -0.010 0.000 1.425 162 Y CB 0.340 38.756 38.460 -0.073 0.000 1.291 162 Y HN 0.065 nan 8.280 nan 0.000 0.562 163 V N 4.179 124.128 119.914 0.059 0.000 2.459 163 V HA 0.075 4.191 4.120 -0.007 0.000 0.295 163 V C -0.001 176.037 176.094 -0.092 0.000 1.029 163 V CA -1.424 60.789 62.300 -0.145 0.000 0.874 163 V CB 1.548 33.041 31.823 -0.550 0.000 0.985 163 V HN 0.757 nan 8.190 nan 0.000 0.438 164 D N 4.184 124.528 120.400 -0.092 0.000 2.583 164 D HA -0.058 4.578 4.640 -0.007 0.000 0.232 164 D C 1.248 177.509 176.300 -0.066 0.000 1.128 164 D CA 0.191 54.151 54.000 -0.065 0.000 0.859 164 D CB 0.794 41.564 40.800 -0.049 0.000 1.169 164 D HN 0.498 nan 8.370 nan 0.000 0.481 165 R N 3.223 123.699 120.500 -0.040 0.000 2.105 165 R HA -0.204 4.132 4.340 -0.007 0.000 0.239 165 R C 1.831 178.125 176.300 -0.011 0.000 1.135 165 R CA 1.358 57.447 56.100 -0.020 0.000 0.967 165 R CB -0.332 29.960 30.300 -0.012 0.000 0.861 165 R HN 0.513 nan 8.270 nan 0.000 0.442 166 N N 0.569 119.261 118.700 -0.013 0.000 2.106 166 N HA -0.105 4.631 4.740 -0.007 0.000 0.188 166 N C 1.521 177.038 175.510 0.012 0.000 1.029 166 N CA 1.754 54.805 53.050 0.002 0.000 0.848 166 N CB -0.116 38.370 38.487 -0.001 0.000 1.007 166 N HN -0.033 nan 8.380 nan 0.000 0.423 167 S N -0.378 115.323 115.700 0.001 0.000 2.365 167 S HA -0.210 4.256 4.470 -0.007 0.000 0.225 167 S C 2.316 176.946 174.600 0.049 0.000 1.039 167 S CA 1.255 59.472 58.200 0.030 0.000 1.033 167 S CB -1.016 62.187 63.200 0.005 0.000 0.887 167 S HN 0.658 nan 8.310 nan 0.000 0.447 168 c N 2.390 120.970 118.600 -0.034 0.000 2.388 168 c HA -0.136 4.430 4.570 -0.007 0.000 0.277 168 c C 2.490 176.629 174.090 0.080 0.000 1.210 168 c CA 1.286 57.607 56.329 -0.013 0.000 1.743 168 c CB -1.207 41.263 42.510 -0.067 0.000 2.047 168 c HN 0.564 nan 8.230 nan 0.000 0.458 169 K N 0.241 120.677 120.400 0.061 0.000 2.097 169 K HA -0.092 4.224 4.320 -0.007 0.000 0.206 169 K C 1.953 178.598 176.600 0.074 0.000 1.049 169 K CA 1.444 57.776 56.287 0.075 0.000 0.933 169 K CB -0.318 32.215 32.500 0.055 0.000 0.717 169 K HN 0.560 nan 8.250 nan 0.000 0.442 170 L N 1.084 122.348 121.223 0.067 0.000 2.083 170 L HA -0.179 4.157 4.340 -0.007 0.000 0.209 170 L C 2.550 179.463 176.870 0.073 0.000 1.083 170 L CA 1.418 56.293 54.840 0.059 0.000 0.752 170 L CB -0.558 41.534 42.059 0.055 0.000 0.899 170 L HN 0.290 nan 8.230 nan 0.000 0.433 171 S N -2.230 113.542 115.700 0.121 0.000 2.489 171 S HA -0.044 4.422 4.470 -0.007 0.000 0.228 171 S C 1.092 175.752 174.600 0.099 0.000 0.995 171 S CA 0.070 58.345 58.200 0.126 0.000 0.934 171 S CB -0.058 63.291 63.200 0.249 0.000 0.771 171 S HN 0.247 nan 8.310 nan 0.000 0.522 172 S N 0.453 116.221 115.700 0.113 0.000 2.508 172 S HA 0.489 4.954 4.470 -0.007 0.000 0.284 172 S C 0.710 175.328 174.600 0.030 0.000 1.192 172 S CA -0.703 57.580 58.200 0.138 0.000 1.070 172 S CB 1.302 64.645 63.200 0.238 0.000 1.004 172 S HN 0.341 nan 8.310 nan 0.000 0.493 173 S N 3.390 119.039 115.700 -0.085 0.000 2.562 173 S HA 0.252 4.718 4.470 -0.007 0.000 0.221 173 S C -0.457 173.689 174.600 -0.757 0.000 0.975 173 S CA 0.343 58.259 58.200 -0.473 0.000 0.918 173 S CB -0.245 62.514 63.200 -0.735 0.000 0.772 173 S HN 0.641 nan 8.310 nan 0.000 0.531 174 F N -0.061 119.944 119.950 0.092 0.000 2.603 174 F HA 0.497 5.019 4.527 -0.009 0.000 0.317 174 F C -0.069 175.795 175.800 0.107 0.000 1.066 174 F CA -1.575 56.443 58.000 0.028 0.000 0.941 174 F CB 0.786 39.694 39.000 -0.152 0.000 1.291 174 F HN -0.132 nan 8.300 nan 0.000 0.472 175 I N 3.976 124.692 120.570 0.243 0.000 2.598 175 I HA 0.118 4.284 4.170 -0.007 0.000 0.284 175 I C -0.693 175.578 176.117 0.256 0.000 1.140 175 I CA -0.131 61.279 61.300 0.183 0.000 1.420 175 I CB 0.125 38.193 38.000 0.113 0.000 1.387 175 I HN 0.266 nan 8.210 nan 0.000 0.553 176 I N 7.927 128.634 120.570 0.229 0.000 2.291 176 I HA 0.117 4.283 4.170 -0.007 0.000 0.292 176 I C 0.979 177.178 176.117 0.137 0.000 1.064 176 I CA -0.172 61.263 61.300 0.225 0.000 1.269 176 I CB 0.300 38.397 38.000 0.162 0.000 1.418 176 I HN 0.593 nan 8.210 nan 0.000 0.485 177 T N 2.718 117.349 114.554 0.127 0.000 2.732 177 T HA 0.160 4.506 4.350 -0.007 0.000 0.287 177 T C 0.889 175.603 174.700 0.024 0.000 0.993 177 T CA -0.343 61.789 62.100 0.052 0.000 0.966 177 T CB 1.048 69.920 68.868 0.007 0.000 1.047 177 T HN 0.575 nan 8.240 nan 0.000 0.527 178 Q N 0.059 119.844 119.800 -0.026 0.000 2.488 178 Q HA 0.018 4.354 4.340 -0.007 0.000 0.211 178 Q C 1.140 177.094 176.000 -0.075 0.000 0.967 178 Q CA 0.366 56.143 55.803 -0.044 0.000 0.926 178 Q CB -0.078 28.622 28.738 -0.063 0.000 0.992 178 Q HN 0.533 nan 8.270 nan 0.000 0.506 179 N N -0.141 118.497 118.700 -0.104 0.000 2.383 179 N HA 0.117 4.853 4.740 -0.007 0.000 0.192 179 N C -0.160 175.406 175.510 0.092 0.000 1.141 179 N CA 0.544 53.540 53.050 -0.089 0.000 0.851 179 N CB 0.420 38.784 38.487 -0.206 0.000 0.976 179 N HN 0.241 nan 8.380 nan 0.000 0.465 180 M N -0.121 119.540 119.600 0.102 0.000 2.619 180 M HA 0.474 4.950 4.480 -0.007 0.000 0.297 180 M C -1.134 175.279 176.300 0.188 0.000 1.229 180 M CA -1.080 54.295 55.300 0.125 0.000 0.860 180 M CB 2.608 35.275 32.600 0.112 0.000 1.741 180 M HN -0.056 nan 8.290 nan 0.000 0.462 181 F N -1.249 118.717 119.950 0.027 0.000 2.626 181 F HA 0.834 5.358 4.527 -0.006 0.000 0.311 181 F C -1.576 174.230 175.800 0.009 0.000 1.088 181 F CA -1.180 56.821 58.000 0.002 0.000 0.949 181 F CB 0.906 39.904 39.000 -0.003 0.000 1.322 181 F HN 0.506 nan 8.300 nan 0.000 0.461 182 c N 2.390 121.062 118.600 0.120 0.000 2.366 182 c HA 0.974 5.540 4.570 -0.007 0.000 0.345 182 c C 0.112 174.245 174.090 0.072 0.000 1.209 182 c CA 0.177 56.502 56.329 -0.006 0.000 2.050 182 c CB 0.415 42.843 42.510 -0.137 0.000 2.359 182 c HN 1.091 nan 8.230 nan 0.000 0.527 183 A N 2.197 125.060 122.820 0.072 0.000 2.594 183 A HA 0.967 5.283 4.320 -0.007 0.000 0.295 183 A C -0.164 177.533 177.584 0.188 0.000 1.071 183 A CA 0.381 52.441 52.037 0.040 0.000 0.685 183 A CB 1.208 20.103 19.000 -0.174 0.000 1.285 183 A HN 2.070 nan 8.150 nan 0.000 0.405 184 G N -0.294 108.610 108.800 0.173 0.000 2.240 184 G HA2 0.390 4.346 3.960 -0.007 0.000 0.199 184 G HA3 0.390 4.346 3.960 -0.007 0.000 0.199 184 G C 1.082 176.146 174.900 0.274 0.000 1.342 184 G CA 0.871 46.109 45.100 0.231 0.000 1.145 184 G HN 2.242 nan 8.290 nan 0.000 0.477 185 T N -0.584 113.945 114.554 -0.042 0.000 2.918 185 T HA -0.355 3.991 4.350 -0.007 0.000 0.249 185 T C 1.320 176.011 174.700 -0.014 0.000 1.040 185 T CA 2.523 64.606 62.100 -0.030 0.000 1.160 185 T CB -0.654 68.208 68.868 -0.010 0.000 0.819 185 T HN 0.795 nan 8.240 nan 0.000 0.495 186 K N 1.926 122.327 120.400 0.003 0.000 2.524 186 K HA -0.028 4.288 4.320 -0.007 0.000 0.279 186 K C 0.234 176.838 176.600 0.007 0.000 0.993 186 K CA 0.123 56.417 56.287 0.011 0.000 1.030 186 K CB 0.279 32.791 32.500 0.021 0.000 0.891 186 K HN 0.321 nan 8.250 nan 0.000 0.488 187 Q N 4.027 123.834 119.800 0.012 0.000 3.006 187 Q HA 0.111 4.447 4.340 -0.007 0.000 0.260 187 Q C -1.017 174.994 176.000 0.018 0.000 1.356 187 Q CA 0.380 56.191 55.803 0.014 0.000 1.070 187 Q CB 0.312 29.064 28.738 0.023 0.000 1.507 187 Q HN 0.518 nan 8.270 nan 0.000 0.568 188 E N 0.983 121.193 120.200 0.017 0.000 2.290 188 E HA 0.467 4.813 4.350 -0.007 0.000 0.274 188 E C -1.304 175.314 176.600 0.029 0.000 0.889 188 E CA -0.469 55.942 56.400 0.018 0.000 0.760 188 E CB 1.841 31.553 29.700 0.021 0.000 1.206 188 E HN 0.111 nan 8.360 nan 0.000 0.419 189 D N 0.495 120.911 120.400 0.027 0.000 2.725 189 D HA 0.473 5.109 4.640 -0.007 0.000 0.292 189 D C -1.400 174.924 176.300 0.039 0.000 1.288 189 D CA -0.361 53.666 54.000 0.044 0.000 0.784 189 D CB 1.561 42.378 40.800 0.027 0.000 1.308 189 D HN 0.437 nan 8.370 nan 0.000 0.429 190 A N -0.157 122.695 122.820 0.052 0.000 2.280 190 A HA 0.695 5.011 4.320 -0.007 0.000 0.268 190 A C 0.148 177.740 177.584 0.012 0.000 1.111 190 A CA -0.039 52.020 52.037 0.035 0.000 0.814 190 A CB 0.514 19.531 19.000 0.029 0.000 1.093 190 A HN 0.668 nan 8.150 nan 0.000 0.498 191 c N -1.767 116.844 118.600 0.018 0.000 3.276 191 c HA 0.512 5.078 4.570 -0.007 0.000 0.370 191 c C -0.363 173.757 174.090 0.049 0.000 1.624 191 c CA -0.473 55.872 56.329 0.027 0.000 1.179 191 c CB 0.705 43.227 42.510 0.021 0.000 1.909 191 c HN 1.044 nan 8.230 nan 0.000 0.434 192 Q N 0.379 120.216 119.800 0.061 0.000 2.286 192 Q HA 0.394 4.730 4.340 -0.007 0.000 0.290 192 Q C 1.063 177.120 176.000 0.094 0.000 1.049 192 Q CA 1.778 57.633 55.803 0.086 0.000 0.923 192 Q CB 0.302 29.090 28.738 0.083 0.000 1.183 192 Q HN 1.666 nan 8.270 nan 0.000 0.383 193 G N 3.806 112.676 108.800 0.116 0.000 2.234 193 G HA2 -0.231 3.725 3.960 -0.007 0.000 0.235 193 G HA3 -0.231 3.725 3.960 -0.007 0.000 0.235 193 G C 0.413 175.367 174.900 0.090 0.000 0.997 193 G CA 0.261 45.428 45.100 0.111 0.000 0.623 193 G HN 0.754 nan 8.290 nan 0.000 0.514 194 D N 1.072 121.522 120.400 0.084 0.000 2.289 194 D HA 0.167 4.803 4.640 -0.007 0.000 0.207 194 D C 1.462 177.801 176.300 0.064 0.000 0.966 194 D CA 0.811 54.853 54.000 0.071 0.000 0.868 194 D CB -0.009 40.825 40.800 0.056 0.000 0.943 194 D HN 0.384 nan 8.370 nan 0.000 0.514 195 S N -0.528 115.225 115.700 0.088 0.000 2.561 195 S HA 0.265 4.731 4.470 -0.007 0.000 0.294 195 S C 1.571 176.168 174.600 -0.005 0.000 1.294 195 S CA 0.858 59.123 58.200 0.108 0.000 1.055 195 S CB 0.870 64.248 63.200 0.296 0.000 0.819 195 S HN 0.480 nan 8.310 nan 0.000 0.503 196 G N 1.930 110.720 108.800 -0.017 0.000 2.225 196 G HA2 -0.193 3.763 3.960 -0.007 0.000 0.254 196 G HA3 -0.193 3.763 3.960 -0.007 0.000 0.254 196 G C 0.439 175.349 174.900 0.016 0.000 0.988 196 G CA 0.038 45.099 45.100 -0.066 0.000 0.625 196 G HN 1.125 nan 8.290 nan 0.000 0.527 197 G N 0.393 109.228 108.800 0.059 0.000 2.621 197 G HA2 0.604 4.560 3.960 -0.007 0.000 0.271 197 G HA3 0.604 4.560 3.960 -0.007 0.000 0.271 197 G C -2.381 172.623 174.900 0.173 0.000 1.236 197 G CA -0.545 44.621 45.100 0.110 0.000 0.958 197 G HN 0.273 nan 8.290 nan 0.000 0.512 198 P HA 0.155 nan 4.420 nan 0.000 0.280 198 P C -0.759 176.703 177.300 0.269 0.000 1.244 198 P CA -0.063 63.176 63.100 0.232 0.000 0.784 198 P CB 0.898 32.758 31.700 0.266 0.000 0.913 199 H N 3.382 122.560 119.070 0.181 0.000 2.587 199 H HA 0.461 5.013 4.556 -0.006 0.000 0.325 199 H C -1.098 174.287 175.328 0.095 0.000 1.012 199 H CA -0.709 55.412 56.048 0.121 0.000 1.213 199 H CB 1.059 30.869 29.762 0.079 0.000 1.431 199 H HN 0.199 nan 8.280 nan 0.000 0.492 200 V N 2.778 122.634 119.914 -0.097 0.000 2.960 200 V HA 0.694 4.810 4.120 -0.007 0.000 0.315 200 V C -0.348 175.727 176.094 -0.032 0.000 1.087 200 V CA -0.720 61.572 62.300 -0.015 0.000 0.982 200 V CB 1.913 33.663 31.823 -0.121 0.000 1.039 200 V HN 0.746 nan 8.190 nan 0.000 0.437 201 T N 2.842 117.457 114.554 0.102 0.000 2.848 201 T HA 0.510 4.856 4.350 -0.007 0.000 0.285 201 T C -0.420 174.330 174.700 0.085 0.000 0.995 201 T CA -0.461 61.704 62.100 0.108 0.000 0.970 201 T CB 1.422 70.400 68.868 0.183 0.000 0.976 201 T HN 0.945 nan 8.240 nan 0.000 0.441 202 R N 2.653 123.110 120.500 -0.072 0.000 2.308 202 R HA 0.543 4.879 4.340 -0.007 0.000 0.305 202 R C -1.470 174.842 176.300 0.020 0.000 1.053 202 R CA -0.421 55.478 56.100 -0.336 0.000 0.957 202 R CB 0.423 30.381 30.300 -0.569 0.000 1.022 202 R HN 0.577 nan 8.270 nan 0.000 0.461 203 F N 4.411 124.356 119.950 -0.010 0.000 2.579 203 F HA 0.262 4.785 4.527 -0.007 0.000 0.325 203 F C -0.606 175.262 175.800 0.113 0.000 1.162 203 F CA -0.707 57.350 58.000 0.095 0.000 0.946 203 F CB 1.140 40.272 39.000 0.219 0.000 1.211 203 F HN 0.695 nan 8.300 nan 0.000 0.447 204 K N 5.630 125.679 120.400 -0.585 0.000 3.490 204 K HA -0.252 4.064 4.320 -0.007 0.000 0.273 204 K C -0.332 176.197 176.600 -0.118 0.000 0.916 204 K CA 1.175 57.250 56.287 -0.353 0.000 0.718 204 K CB -1.006 31.286 32.500 -0.347 0.000 1.477 204 K HN 0.863 nan 8.250 nan 0.000 0.452 205 D N -1.757 118.568 120.400 -0.125 0.000 3.059 205 D HA -0.144 4.492 4.640 -0.007 0.000 0.220 205 D C -0.435 175.864 176.300 -0.000 0.000 1.169 205 D CA 2.010 55.982 54.000 -0.048 0.000 0.902 205 D CB -0.915 39.897 40.800 0.020 0.000 1.116 205 D HN 0.476 nan 8.370 nan 0.000 0.417 206 T N 0.179 114.702 114.554 -0.051 0.000 2.841 206 T HA 0.493 4.839 4.350 -0.007 0.000 0.283 206 T C -0.330 174.223 174.700 -0.244 0.000 1.000 206 T CA -0.482 61.583 62.100 -0.059 0.000 0.977 206 T CB 1.298 70.133 68.868 -0.054 0.000 0.979 206 T HN -0.122 nan 8.240 nan 0.000 0.446 207 Y N 1.920 122.032 120.300 -0.315 0.000 2.335 207 Y HA 0.574 5.119 4.550 -0.007 0.000 0.339 207 Y C -0.411 175.125 175.900 -0.606 0.000 0.987 207 Y CA -1.128 56.749 58.100 -0.371 0.000 1.140 207 Y CB 0.687 38.768 38.460 -0.632 0.000 1.173 207 Y HN 0.534 nan 8.280 nan 0.000 0.486 208 F N 2.040 121.953 119.950 -0.061 0.000 2.469 208 F HA 0.435 4.958 4.527 -0.007 0.000 0.332 208 F C 0.013 175.786 175.800 -0.045 0.000 1.103 208 F CA -1.249 56.734 58.000 -0.028 0.000 0.979 208 F CB 1.347 40.404 39.000 0.094 0.000 1.137 208 F HN 0.170 nan 8.300 nan 0.000 0.463 209 V N 3.471 123.448 119.914 0.104 0.000 2.521 209 V HA 0.203 4.319 4.120 -0.007 0.000 0.286 209 V C 0.566 176.788 176.094 0.212 0.000 1.034 209 V CA 0.869 63.235 62.300 0.110 0.000 1.045 209 V CB 0.773 32.645 31.823 0.082 0.000 0.974 209 V HN 1.024 nan 8.190 nan 0.000 0.480 210 T N 2.657 117.377 114.554 0.276 0.000 2.958 210 T HA 0.499 4.845 4.350 -0.007 0.000 0.256 210 T C 0.570 175.473 174.700 0.337 0.000 0.983 210 T CA 0.370 62.632 62.100 0.270 0.000 0.924 210 T CB 0.497 69.533 68.868 0.280 0.000 1.136 210 T HN 1.185 nan 8.240 nan 0.000 0.506 211 G N 0.557 109.610 108.800 0.421 0.000 2.684 211 G HA2 0.677 4.633 3.960 -0.007 0.000 0.290 211 G HA3 0.677 4.633 3.960 -0.007 0.000 0.290 211 G C -1.998 173.117 174.900 0.358 0.000 1.425 211 G CA -0.986 44.370 45.100 0.426 0.000 0.822 211 G HN 0.319 nan 8.290 nan 0.000 0.482 212 I N 0.744 121.489 120.570 0.292 0.000 2.436 212 I HA 0.276 4.441 4.170 -0.007 0.000 0.289 212 I C 0.076 176.293 176.117 0.168 0.000 1.010 212 I CA -1.080 60.349 61.300 0.215 0.000 1.098 212 I CB 2.252 40.327 38.000 0.123 0.000 1.266 212 I HN 0.148 nan 8.210 nan 0.000 0.434 213 V N 5.159 125.156 119.914 0.138 0.000 2.509 213 V HA -0.050 4.066 4.120 -0.007 0.000 0.297 213 V C 0.898 176.954 176.094 -0.064 0.000 1.014 213 V CA 0.803 63.030 62.300 -0.122 0.000 1.127 213 V CB 0.776 32.590 31.823 -0.015 0.000 0.925 213 V HN 0.985 nan 8.190 nan 0.000 0.480 214 S N 5.113 120.700 115.700 -0.189 0.000 3.066 214 S HA 0.339 4.805 4.470 -0.007 0.000 0.235 214 S C -0.040 174.725 174.600 0.275 0.000 0.995 214 S CA 0.024 58.316 58.200 0.154 0.000 0.835 214 S CB 0.525 63.824 63.200 0.165 0.000 0.814 214 S HN 0.881 nan 8.310 nan 0.000 0.594 215 W N -0.208 121.022 121.300 -0.117 0.000 2.989 215 W HA 0.634 5.294 4.660 0.001 0.000 0.344 215 W C -0.770 175.647 176.519 -0.170 0.000 1.233 215 W CA -0.664 56.585 57.345 -0.160 0.000 1.187 215 W CB 0.410 29.704 29.460 -0.276 0.000 1.443 215 W HN 0.499 nan 8.180 nan 0.000 0.573 216 G N 0.516 109.404 108.800 0.147 0.000 2.667 216 G HA2 0.435 4.391 3.960 -0.007 0.000 0.294 216 G HA3 0.435 4.391 3.960 -0.007 0.000 0.294 216 G C -1.608 173.405 174.900 0.188 0.000 1.467 216 G CA -0.854 44.260 45.100 0.024 0.000 0.852 216 G HN 0.480 nan 8.290 nan 0.000 0.521 220 c N 0.246 118.863 118.600 0.028 0.000 2.369 220 c HA 0.748 5.314 4.570 -0.007 0.000 0.322 220 c C 1.137 175.237 174.090 0.015 0.000 1.258 220 c CA 0.606 56.947 56.329 0.020 0.000 1.487 220 c CB 0.064 42.590 42.510 0.027 0.000 2.165 220 c HN 2.435 nan 8.230 nan 0.000 0.483 221 A N 2.783 125.605 122.820 0.003 0.000 2.783 221 A HA -0.215 4.101 4.320 -0.007 0.000 0.292 221 A C 1.082 178.657 177.584 -0.016 0.000 1.495 221 A CA 1.427 53.462 52.037 -0.004 0.000 0.787 221 A CB -1.424 17.583 19.000 0.011 0.000 1.017 221 A HN 0.955 nan 8.150 nan 0.000 0.516 222 R N -0.657 119.828 120.500 -0.025 0.000 0.731 222 R HA 0.402 4.738 4.340 -0.007 0.000 0.058 222 R C 1.998 178.257 176.300 -0.068 0.000 0.705 222 R CA 0.146 56.228 56.100 -0.030 0.000 2.145 222 R CB -0.643 29.649 30.300 -0.013 0.000 0.622 222 R HN 1.332 nan 8.270 nan 0.000 0.779 223 G N 1.824 110.527 108.800 -0.162 0.000 2.405 223 G HA2 -0.303 3.653 3.960 -0.007 0.000 0.330 223 G HA3 -0.303 3.653 3.960 -0.007 0.000 0.330 223 G C -0.095 174.647 174.900 -0.263 0.000 0.950 223 G CA 1.312 46.300 45.100 -0.187 0.000 0.735 223 G HN 0.145 nan 8.290 nan 0.000 0.516 224 K N -1.252 118.950 120.400 -0.329 0.000 2.340 224 K HA 0.678 4.994 4.320 -0.007 0.000 0.244 224 K C -0.867 175.460 176.600 -0.454 0.000 0.973 224 K CA -0.819 55.305 56.287 -0.272 0.000 0.828 224 K CB 1.671 34.119 32.500 -0.087 0.000 1.226 224 K HN 0.116 nan 8.250 nan 0.000 0.437 225 Y N -1.241 119.045 120.300 -0.023 0.000 2.633 225 Y HA 0.494 5.040 4.550 -0.008 0.000 0.339 225 Y C 0.967 176.806 175.900 -0.102 0.000 1.045 225 Y CA -0.977 57.103 58.100 -0.033 0.000 1.098 225 Y CB 1.572 40.020 38.460 -0.019 0.000 1.296 225 Y HN 0.692 nan 8.280 nan 0.000 0.494 226 G N 1.448 110.320 108.800 0.120 0.000 2.444 226 G HA2 0.498 4.454 3.960 -0.007 0.000 0.268 226 G HA3 0.498 4.454 3.960 -0.007 0.000 0.268 226 G C -0.961 173.777 174.900 -0.270 0.000 1.203 226 G CA -0.371 44.669 45.100 -0.101 0.000 0.835 226 G HN 0.332 nan 8.290 nan 0.000 0.543 227 I N 1.475 121.609 120.570 -0.727 0.000 2.378 227 I HA 0.347 4.513 4.170 -0.007 0.000 0.291 227 I C -0.970 174.595 176.117 -0.920 0.000 0.992 227 I CA -1.224 59.551 61.300 -0.874 0.000 1.154 227 I CB 1.022 38.030 38.000 -1.653 0.000 1.315 227 I HN 0.341 nan 8.210 nan 0.000 0.448 228 Y N 2.831 122.696 120.300 -0.725 0.000 2.468 228 Y HA 0.383 4.930 4.550 -0.006 0.000 0.342 228 Y C 0.889 176.520 175.900 -0.448 0.000 1.021 228 Y CA -0.848 56.843 58.100 -0.681 0.000 1.079 228 Y CB 1.636 39.328 38.460 -1.279 0.000 1.226 228 Y HN 0.417 nan 8.280 nan 0.000 0.460 229 T N 3.111 117.664 114.554 -0.003 0.000 2.834 229 T HA 0.054 4.400 4.350 -0.007 0.000 0.298 229 T C 0.035 174.911 174.700 0.293 0.000 0.966 229 T CA -0.497 61.691 62.100 0.147 0.000 1.141 229 T CB 0.084 69.028 68.868 0.127 0.000 0.905 229 T HN 0.370 nan 8.240 nan 0.000 0.535 230 K N 4.041 124.671 120.400 0.384 0.000 2.278 230 K HA 0.164 4.480 4.320 -0.007 0.000 0.289 230 K C 1.042 177.854 176.600 0.354 0.000 1.080 230 K CA -0.343 56.213 56.287 0.449 0.000 0.934 230 K CB 0.142 32.816 32.500 0.289 0.000 1.093 230 K HN 0.378 nan 8.250 nan 0.000 0.459 231 V N 3.239 123.360 119.914 0.344 0.000 2.469 231 V HA -0.290 3.826 4.120 -0.007 0.000 0.251 231 V C 2.316 178.549 176.094 0.231 0.000 1.064 231 V CA 2.397 64.892 62.300 0.325 0.000 1.066 231 V CB -0.891 31.095 31.823 0.271 0.000 0.667 231 V HN 0.955 nan 8.190 nan 0.000 0.461 232 T N -0.750 113.868 114.554 0.108 0.000 2.803 232 T HA -0.183 4.163 4.350 -0.007 0.000 0.269 232 T C 1.834 176.514 174.700 -0.032 0.000 1.052 232 T CA 1.417 63.534 62.100 0.028 0.000 1.136 232 T CB -0.522 68.316 68.868 -0.050 0.000 0.864 232 T HN 0.514 nan 8.240 nan 0.000 0.467 233 A N 0.238 122.973 122.820 -0.143 0.000 2.172 233 A HA 0.309 4.625 4.320 -0.007 0.000 0.216 233 A C 1.270 178.477 177.584 -0.628 0.000 1.154 233 A CA 0.484 52.250 52.037 -0.452 0.000 0.701 233 A CB -0.708 17.858 19.000 -0.723 0.000 0.789 233 A HN 0.593 nan 8.150 nan 0.000 0.465 234 F N -1.697 118.322 119.950 0.114 0.000 2.775 234 F HA 0.331 4.853 4.527 -0.007 0.000 0.313 234 F C 1.194 177.157 175.800 0.271 0.000 1.121 234 F CA -0.530 57.592 58.000 0.203 0.000 1.206 234 F CB -0.108 38.980 39.000 0.146 0.000 1.052 234 F HN 0.010 nan 8.300 nan 0.000 0.524 235 L N 0.066 121.461 121.223 0.286 0.000 2.042 235 L HA -0.224 4.112 4.340 -0.007 0.000 0.210 235 L C 2.342 179.350 176.870 0.230 0.000 1.076 235 L CA 1.673 56.656 54.840 0.238 0.000 0.749 235 L CB -0.382 41.768 42.059 0.152 0.000 0.893 235 L HN 0.119 nan 8.230 nan 0.000 0.432 236 K N -1.254 119.279 120.400 0.220 0.000 2.057 236 K HA -0.228 4.088 4.320 -0.007 0.000 0.206 236 K C 1.915 178.655 176.600 0.234 0.000 1.050 236 K CA 1.652 58.048 56.287 0.181 0.000 0.935 236 K CB -0.308 32.282 32.500 0.149 0.000 0.715 236 K HN 0.277 nan 8.250 nan 0.000 0.439 237 W N 1.934 123.338 121.300 0.174 0.000 2.335 237 W HA -0.199 4.457 4.660 -0.006 0.000 0.311 237 W C 1.599 178.193 176.519 0.125 0.000 1.213 237 W CA 1.537 58.996 57.345 0.190 0.000 1.274 237 W CB -0.201 29.481 29.460 0.369 0.000 1.148 237 W HN -0.071 nan 8.180 nan 0.000 0.498 238 I N 0.453 121.282 120.570 0.432 0.000 2.179 238 I HA -0.340 3.826 4.170 -0.007 0.000 0.242 238 I C 2.094 178.177 176.117 -0.056 0.000 1.088 238 I CA 1.846 63.259 61.300 0.189 0.000 1.357 238 I CB -0.710 37.460 38.000 0.284 0.000 1.051 238 I HN -0.076 nan 8.210 nan 0.000 0.409 239 D N 0.660 121.061 120.400 0.002 0.000 2.123 239 D HA -0.156 4.480 4.640 -0.007 0.000 0.196 239 D C 2.357 178.578 176.300 -0.132 0.000 0.992 239 D CA 1.217 55.185 54.000 -0.054 0.000 0.833 239 D CB -0.225 40.577 40.800 0.004 0.000 0.954 239 D HN 0.269 nan 8.370 nan 0.000 0.455 240 R N 0.293 120.707 120.500 -0.143 0.000 2.075 240 R HA 0.005 4.341 4.340 -0.007 0.000 0.232 240 R C 2.382 178.502 176.300 -0.301 0.000 1.126 240 R CA 1.009 56.993 56.100 -0.192 0.000 0.963 240 R CB -0.157 30.041 30.300 -0.170 0.000 0.858 240 R HN 0.035 nan 8.270 nan 0.000 0.435 241 S N 0.893 116.316 115.700 -0.462 0.000 2.419 241 S HA -0.074 4.392 4.470 -0.007 0.000 0.233 241 S C 1.636 175.973 174.600 -0.437 0.000 1.016 241 S CA 1.130 59.024 58.200 -0.511 0.000 0.974 241 S CB 0.001 62.749 63.200 -0.754 0.000 0.786 241 S HN 0.286 nan 8.310 nan 0.000 0.492 242 M N 0.311 119.588 119.600 -0.538 0.000 2.563 242 M HA 0.155 4.631 4.480 -0.007 0.000 0.231 242 M C 1.362 177.423 176.300 -0.399 0.000 1.136 242 M CA 0.500 55.246 55.300 -0.922 0.000 1.026 242 M CB 0.021 32.096 32.600 -0.874 0.000 1.597 242 M HN 0.112 nan 8.290 nan 0.000 0.495 243 K N -0.110 120.160 120.400 -0.216 0.000 2.365 243 K HA 0.245 4.561 4.320 -0.007 0.000 0.195 243 K C 0.944 177.513 176.600 -0.051 0.000 1.079 243 K CA 0.872 57.102 56.287 -0.094 0.000 0.979 243 K CB 0.794 33.242 32.500 -0.087 0.000 0.929 243 K HN 0.348 nan 8.250 nan 0.000 0.523 244 T N 0.000 114.514 114.554 -0.067 0.000 3.816 244 T HA 0.000 4.346 4.350 -0.007 0.000 0.228 244 T CA 0.000 62.075 62.100 -0.041 0.000 1.349 244 T CB 0.000 68.833 68.868 -0.059 0.000 0.612 244 T HN 0.000 nan 8.240 nan 0.000 0.658