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 2j94_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 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 0.000 176.069 176.117 -0.081 0.000 1.063 16 I CA 0.000 61.276 61.300 -0.040 0.000 1.566 16 I CB 0.000 37.971 38.000 -0.049 0.000 1.214 17 V N 5.189 125.055 119.914 -0.079 0.000 2.406 17 V HA 0.809 4.925 4.120 -0.006 0.000 0.272 17 V C 1.015 177.055 176.094 -0.089 0.000 1.043 17 V CA 0.902 63.120 62.300 -0.136 0.000 0.915 17 V CB 0.608 32.376 31.823 -0.092 0.000 0.988 17 V HN 1.204 nan 8.190 nan 0.000 0.466 18 G N 4.011 112.746 108.800 -0.108 0.000 2.525 18 G HA2 0.310 4.267 3.960 -0.006 0.000 0.248 18 G HA3 0.310 4.267 3.960 -0.006 0.000 0.248 18 G C 0.594 175.467 174.900 -0.046 0.000 1.238 18 G CA -0.291 44.776 45.100 -0.055 0.000 0.926 18 G HN 2.341 nan 8.290 nan 0.000 0.574 19 G N -1.912 106.872 108.800 -0.027 0.000 2.641 19 G HA2 0.270 4.227 3.960 -0.006 0.000 0.254 19 G HA3 0.270 4.227 3.960 -0.006 0.000 0.254 19 G C -0.172 174.709 174.900 -0.031 0.000 1.315 19 G CA 1.174 46.258 45.100 -0.026 0.000 0.907 19 G HN 1.648 nan 8.290 nan 0.000 0.572 20 Q N -0.182 119.595 119.800 -0.038 0.000 2.484 20 Q HA 0.470 4.807 4.340 -0.006 0.000 0.285 20 Q C -0.152 175.810 176.000 -0.063 0.000 1.097 20 Q CA -0.805 54.973 55.803 -0.042 0.000 0.802 20 Q CB 1.575 30.294 28.738 -0.032 0.000 1.444 20 Q HN 0.757 nan 8.270 nan 0.000 0.429 21 E N 0.347 120.509 120.200 -0.063 0.000 2.392 21 E HA 0.100 4.446 4.350 -0.006 0.000 0.264 21 E C -0.543 175.998 176.600 -0.098 0.000 1.024 21 E CA -0.053 56.295 56.400 -0.086 0.000 0.903 21 E CB 0.671 30.331 29.700 -0.066 0.000 0.963 21 E HN 0.409 nan 8.360 nan 0.000 0.432 22 c N 4.800 123.317 118.600 -0.137 0.000 2.627 22 c HA 0.116 4.682 4.570 -0.006 0.000 0.404 22 c C 0.728 174.743 174.090 -0.125 0.000 1.340 22 c CA -0.658 55.581 56.329 -0.149 0.000 1.758 22 c CB -0.748 41.637 42.510 -0.207 0.000 2.501 22 c HN 0.504 nan 8.230 nan 0.000 0.588 23 K N 1.623 121.957 120.400 -0.109 0.000 2.179 23 K HA 0.194 4.511 4.320 -0.006 0.000 0.238 23 K C -0.012 176.525 176.600 -0.105 0.000 1.033 23 K CA -0.538 55.696 56.287 -0.088 0.000 0.926 23 K CB 0.325 32.785 32.500 -0.067 0.000 1.151 23 K HN 0.589 nan 8.250 nan 0.000 0.492 24 D N 0.240 120.591 120.400 -0.081 0.000 2.570 24 D HA 0.066 4.703 4.640 -0.006 0.000 0.243 24 D C 0.961 177.194 176.300 -0.111 0.000 1.171 24 D CA 1.846 55.796 54.000 -0.083 0.000 0.879 24 D CB -0.145 40.621 40.800 -0.057 0.000 1.143 24 D HN 0.665 nan 8.370 nan 0.000 0.511 25 G N 3.508 112.220 108.800 -0.146 0.000 2.184 25 G HA2 -0.351 3.605 3.960 -0.006 0.000 0.264 25 G HA3 -0.351 3.605 3.960 -0.006 0.000 0.264 25 G C 1.004 175.731 174.900 -0.288 0.000 0.975 25 G CA 0.560 45.544 45.100 -0.192 0.000 0.642 25 G HN 0.598 nan 8.290 nan 0.000 0.536 26 E N -1.038 118.987 120.200 -0.291 0.000 2.216 26 E HA 0.093 4.439 4.350 -0.006 0.000 0.192 26 E C 0.810 177.046 176.600 -0.607 0.000 0.988 26 E CA 1.090 57.276 56.400 -0.357 0.000 0.834 26 E CB 0.120 29.685 29.700 -0.225 0.000 0.772 26 E HN 0.538 nan 8.360 nan 0.000 0.479 27 c N 1.679 119.884 118.600 -0.658 0.000 3.401 27 c HA 0.240 4.806 4.570 -0.006 0.000 0.204 27 c C -1.697 171.772 174.090 -1.036 0.000 1.522 27 c CA -1.137 54.628 56.329 -0.941 0.000 1.409 27 c CB 0.075 42.303 42.510 -0.470 0.000 1.967 27 c HN 0.271 nan 8.230 nan 0.000 0.496 28 P HA -0.052 nan 4.420 nan 0.000 0.229 28 P C 0.834 177.889 177.300 -0.408 0.000 1.160 28 P CA 1.065 63.771 63.100 -0.656 0.000 0.777 28 P CB -0.026 31.363 31.700 -0.519 0.000 0.814 29 W N -0.629 120.623 121.300 -0.081 0.000 3.256 29 W HA 0.367 5.024 4.660 -0.006 0.000 0.269 29 W C 0.637 177.154 176.519 -0.004 0.000 1.310 29 W CA -0.592 56.724 57.345 -0.049 0.000 1.673 29 W CB -1.511 27.920 29.460 -0.049 0.000 1.115 29 W HN -0.128 nan 8.180 nan 0.000 0.686 30 Q N 2.491 122.291 119.800 -0.000 0.000 2.311 30 Q HA 0.432 4.768 4.340 -0.006 0.000 0.272 30 Q C -0.277 175.786 176.000 0.106 0.000 1.012 30 Q CA 0.364 56.217 55.803 0.084 0.000 0.891 30 Q CB 0.902 29.643 28.738 0.005 0.000 1.201 30 Q HN 0.257 nan 8.270 nan 0.000 0.391 31 A N 3.770 126.666 122.820 0.126 0.000 2.350 31 A HA 0.790 5.106 4.320 -0.006 0.000 0.318 31 A C -1.780 175.855 177.584 0.084 0.000 1.132 31 A CA -0.742 51.354 52.037 0.098 0.000 0.811 31 A CB 1.355 20.405 19.000 0.084 0.000 1.313 31 A HN 0.666 nan 8.150 nan 0.000 0.454 32 L N 1.224 122.462 121.223 0.024 0.000 2.406 32 L HA 0.533 4.869 4.340 -0.006 0.000 0.272 32 L C -1.200 175.584 176.870 -0.143 0.000 0.980 32 L CA -0.250 54.548 54.840 -0.071 0.000 0.831 32 L CB 1.408 43.368 42.059 -0.165 0.000 1.253 32 L HN 0.624 nan 8.230 nan 0.000 0.406 33 L N 6.395 127.425 121.223 -0.322 0.000 2.290 33 L HA 0.484 4.820 4.340 -0.006 0.000 0.284 33 L C -0.101 176.487 176.870 -0.469 0.000 1.078 33 L CA -0.437 54.141 54.840 -0.437 0.000 0.815 33 L CB 0.763 42.252 42.059 -0.949 0.000 1.162 33 L HN 0.615 nan 8.230 nan 0.000 0.435 34 I N 0.230 120.790 120.570 -0.016 0.000 2.509 34 I HA 0.493 4.659 4.170 -0.006 0.000 0.293 34 I C -0.245 176.118 176.117 0.410 0.000 1.020 34 I CA -0.965 60.422 61.300 0.145 0.000 1.088 34 I CB 1.795 39.829 38.000 0.057 0.000 1.267 34 I HN 0.539 nan 8.210 nan 0.000 0.430 35 N N 3.298 122.255 118.700 0.429 0.000 2.366 35 N HA 0.143 4.879 4.740 -0.006 0.000 0.277 35 N C 0.412 176.013 175.510 0.153 0.000 1.275 35 N CA -0.308 52.911 53.050 0.281 0.000 0.964 35 N CB 0.262 38.817 38.487 0.113 0.000 1.167 35 N HN 0.720 nan 8.380 nan 0.000 0.568 36 E N -0.702 119.553 120.200 0.092 0.000 2.160 36 E HA -0.205 4.141 4.350 -0.006 0.000 0.195 36 E C 0.613 177.238 176.600 0.042 0.000 0.991 36 E CA 1.392 57.825 56.400 0.055 0.000 0.810 36 E CB -0.196 29.522 29.700 0.031 0.000 0.742 36 E HN 0.672 nan 8.360 nan 0.000 0.466 37 E N 0.500 120.726 120.200 0.043 0.000 2.494 37 E HA 0.007 4.353 4.350 -0.006 0.000 0.193 37 E C -0.082 176.539 176.600 0.034 0.000 1.074 37 E CA -0.129 56.290 56.400 0.032 0.000 0.867 37 E CB 0.062 29.779 29.700 0.029 0.000 0.924 37 E HN 0.170 nan 8.360 nan 0.000 0.502 38 N N 1.392 120.119 118.700 0.046 0.000 2.741 38 N HA -0.182 4.555 4.740 -0.006 0.000 0.251 38 N C -1.032 174.491 175.510 0.023 0.000 1.112 38 N CA 1.034 54.104 53.050 0.032 0.000 0.750 38 N CB -1.137 37.354 38.487 0.007 0.000 1.119 38 N HN 0.450 nan 8.380 nan 0.000 0.561 39 E N 0.336 120.571 120.200 0.058 0.000 2.174 39 E HA 0.450 4.796 4.350 -0.006 0.000 0.282 39 E C 0.922 177.578 176.600 0.095 0.000 0.992 39 E CA -0.454 55.979 56.400 0.056 0.000 0.803 39 E CB 0.915 30.659 29.700 0.073 0.000 1.090 39 E HN 0.267 nan 8.360 nan 0.000 0.396 40 G N 1.944 110.743 108.800 -0.001 0.000 2.398 40 G HA2 0.204 4.160 3.960 -0.006 0.000 0.246 40 G HA3 0.204 4.160 3.960 -0.006 0.000 0.246 40 G C 0.027 174.959 174.900 0.054 0.000 1.289 40 G CA -0.229 44.833 45.100 -0.064 0.000 0.869 40 G HN 0.652 nan 8.290 nan 0.000 0.543 41 F N -0.777 119.152 119.950 -0.036 0.000 2.831 41 F HA 0.576 5.100 4.527 -0.005 0.000 0.334 41 F C 0.327 176.109 175.800 -0.030 0.000 1.071 41 F CA -1.298 56.687 58.000 -0.026 0.000 1.172 41 F CB 0.159 39.136 39.000 -0.040 0.000 1.054 41 F HN 0.495 nan 8.300 nan 0.000 0.572 42 c N 0.452 118.711 118.600 -0.569 0.000 3.311 42 c HA 0.791 5.357 4.570 -0.006 0.000 0.325 42 c C 0.612 174.522 174.090 -0.300 0.000 1.352 42 c CA -0.489 55.613 56.329 -0.379 0.000 1.308 42 c CB 1.212 43.433 42.510 -0.482 0.000 1.619 42 c HN 0.687 nan 8.230 nan 0.000 0.469 43 G N -0.144 108.576 108.800 -0.134 0.000 2.705 43 G HA2 0.842 4.798 3.960 -0.006 0.000 0.299 43 G HA3 0.842 4.798 3.960 -0.006 0.000 0.299 43 G C -0.402 174.470 174.900 -0.046 0.000 1.315 43 G CA 0.100 45.177 45.100 -0.039 0.000 1.045 43 G HN 1.403 nan 8.290 nan 0.000 0.517 44 G N -2.172 106.648 108.800 0.032 0.000 2.623 44 G HA2 0.542 4.499 3.960 -0.006 0.000 0.290 44 G HA3 0.542 4.499 3.960 -0.006 0.000 0.290 44 G C -1.347 173.628 174.900 0.124 0.000 1.437 44 G CA -0.388 44.749 45.100 0.061 0.000 0.798 44 G HN 0.668 nan 8.290 nan 0.000 0.488 45 T N 1.112 115.755 114.554 0.148 0.000 2.812 45 T HA 0.466 4.813 4.350 -0.006 0.000 0.282 45 T C 0.348 175.156 174.700 0.181 0.000 0.990 45 T CA -0.248 61.965 62.100 0.189 0.000 0.960 45 T CB 1.291 70.265 68.868 0.176 0.000 0.948 45 T HN 0.431 nan 8.240 nan 0.000 0.438 46 I N 3.979 124.669 120.570 0.199 0.000 2.581 46 I HA 0.056 4.222 4.170 -0.006 0.000 0.285 46 I C 1.043 177.261 176.117 0.169 0.000 1.129 46 I CA 0.144 61.551 61.300 0.178 0.000 1.397 46 I CB 0.508 38.607 38.000 0.166 0.000 1.399 46 I HN 0.608 nan 8.210 nan 0.000 0.537 47 L N 5.258 126.594 121.223 0.188 0.000 2.470 47 L HA 0.153 4.489 4.340 -0.006 0.000 0.219 47 L C 0.787 177.775 176.870 0.197 0.000 1.071 47 L CA 0.257 55.202 54.840 0.174 0.000 0.850 47 L CB -0.049 42.122 42.059 0.185 0.000 1.040 47 L HN 0.824 nan 8.230 nan 0.000 0.475 48 S N -2.000 113.866 115.700 0.278 0.000 2.669 48 S HA 0.060 4.527 4.470 -0.006 0.000 0.266 48 S C 0.314 175.142 174.600 0.380 0.000 1.149 48 S CA -0.323 58.095 58.200 0.363 0.000 0.842 48 S CB 0.895 64.316 63.200 0.368 0.000 1.160 48 S HN 0.245 nan 8.310 nan 0.000 0.487 49 E N 0.106 120.473 120.200 0.278 0.000 2.268 49 E HA -0.045 4.301 4.350 -0.006 0.000 0.195 49 E C 0.580 176.978 176.600 -0.337 0.000 0.995 49 E CA 1.187 57.492 56.400 -0.158 0.000 0.836 49 E CB -0.465 28.946 29.700 -0.483 0.000 0.763 49 E HN 0.574 nan 8.360 nan 0.000 0.491 50 F N -0.649 119.286 119.950 -0.024 0.000 2.704 50 F HA 0.290 4.814 4.527 -0.006 0.000 0.304 50 F C -0.121 175.417 175.800 -0.436 0.000 1.094 50 F CA -0.245 57.595 58.000 -0.267 0.000 1.275 50 F CB 0.636 39.385 39.000 -0.420 0.000 1.073 50 F HN -0.138 nan 8.300 nan 0.000 0.586 51 Y N 0.609 121.022 120.300 0.189 0.000 2.425 51 Y HA 0.546 5.092 4.550 -0.007 0.000 0.344 51 Y C -0.248 175.724 175.900 0.120 0.000 0.969 51 Y CA -1.497 56.690 58.100 0.145 0.000 1.052 51 Y CB 1.515 40.054 38.460 0.132 0.000 1.215 51 Y HN -0.334 nan 8.280 nan 0.000 0.451 52 I N 4.592 125.324 120.570 0.270 0.000 2.433 52 I HA 0.260 4.426 4.170 -0.006 0.000 0.292 52 I C -0.795 175.449 176.117 0.212 0.000 1.001 52 I CA -0.892 60.529 61.300 0.202 0.000 1.119 52 I CB 1.620 39.708 38.000 0.147 0.000 1.289 52 I HN 0.437 nan 8.210 nan 0.000 0.438 53 L N 6.076 127.413 121.223 0.189 0.000 2.292 53 L HA 0.634 4.971 4.340 -0.006 0.000 0.284 53 L C 0.094 177.042 176.870 0.131 0.000 1.065 53 L CA 0.814 55.762 54.840 0.181 0.000 0.806 53 L CB 1.407 43.577 42.059 0.185 0.000 1.175 53 L HN 0.795 nan 8.230 nan 0.000 0.431 54 T N 3.084 117.698 114.554 0.100 0.000 2.681 54 T HA 0.810 5.157 4.350 -0.006 0.000 0.296 54 T C -1.234 173.446 174.700 -0.033 0.000 1.157 54 T CA -0.100 62.011 62.100 0.019 0.000 1.025 54 T CB 1.197 70.045 68.868 -0.033 0.000 1.441 54 T HN 0.863 nan 8.240 nan 0.000 0.504 55 A N 0.616 123.362 122.820 -0.124 0.000 2.327 55 A HA 0.721 5.037 4.320 -0.006 0.000 0.283 55 A C 1.465 178.848 177.584 -0.334 0.000 1.127 55 A CA 0.242 52.162 52.037 -0.195 0.000 0.810 55 A CB 0.290 19.160 19.000 -0.216 0.000 1.066 55 A HN 1.169 nan 8.150 nan 0.000 0.492 56 A N 1.189 123.755 122.820 -0.424 0.000 1.933 56 A HA -0.157 4.159 4.320 -0.006 0.000 0.218 56 A C 1.832 178.959 177.584 -0.762 0.000 1.175 56 A CA 1.805 53.463 52.037 -0.631 0.000 0.628 56 A CB -1.017 17.449 19.000 -0.889 0.000 0.814 56 A HN 1.106 nan 8.150 nan 0.000 0.444 57 H N -1.514 117.034 119.070 -0.870 0.000 2.489 57 H HA -0.098 4.454 4.556 -0.006 0.000 0.293 57 H C 1.833 177.112 175.328 -0.082 0.000 1.066 57 H CA 1.483 57.266 56.048 -0.441 0.000 1.305 57 H CB -0.828 28.564 29.762 -0.616 0.000 1.386 57 H HN 0.413 nan 8.280 nan 0.000 0.551 58 c N 1.159 119.371 118.600 -0.647 0.000 2.432 58 c HA 0.009 4.576 4.570 -0.006 0.000 0.282 58 c C 3.055 177.039 174.090 -0.175 0.000 1.388 58 c CA 0.236 56.351 56.329 -0.357 0.000 1.777 58 c CB -1.028 41.248 42.510 -0.390 0.000 1.882 58 c HN 0.510 nan 8.230 nan 0.000 0.520 59 L N -0.961 120.101 121.223 -0.268 0.000 2.131 59 L HA -0.128 4.209 4.340 -0.006 0.000 0.210 59 L C 0.701 177.371 176.870 -0.333 0.000 1.092 59 L CA 1.260 55.913 54.840 -0.311 0.000 0.759 59 L CB -0.584 41.238 42.059 -0.395 0.000 0.903 59 L HN 0.387 nan 8.230 nan 0.000 0.435 60 Y N 1.047 121.318 120.300 -0.049 0.000 2.724 60 Y HA 0.394 4.944 4.550 0.000 0.000 0.354 60 Y C 1.153 177.018 175.900 -0.059 0.000 1.270 60 Y CA -0.936 57.157 58.100 -0.013 0.000 1.902 60 Y CB -1.184 37.301 38.460 0.042 0.000 1.981 60 Y HN 0.028 nan 8.280 nan 0.000 0.428 61 A N 1.008 123.519 122.820 -0.515 0.000 2.639 61 A HA -0.148 4.168 4.320 -0.006 0.000 0.229 61 A C 1.693 179.228 177.584 -0.081 0.000 1.062 61 A CA 0.285 52.072 52.037 -0.417 0.000 0.761 61 A CB 0.386 18.957 19.000 -0.714 0.000 0.988 61 A HN 0.697 nan 8.150 nan 0.000 0.510 62 K N 0.489 120.874 120.400 -0.024 0.000 2.021 62 K HA 0.040 4.356 4.320 -0.006 0.000 0.205 62 K C 0.582 177.227 176.600 0.075 0.000 1.047 62 K CA 1.458 57.760 56.287 0.026 0.000 0.943 62 K CB 0.051 32.555 32.500 0.006 0.000 0.725 62 K HN 0.725 nan 8.250 nan 0.000 0.439 63 R N -0.654 119.893 120.500 0.079 0.000 2.621 63 R HA 0.410 4.747 4.340 -0.006 0.000 0.292 63 R C -1.244 175.161 176.300 0.176 0.000 0.969 63 R CA -0.800 55.326 56.100 0.044 0.000 0.887 63 R CB 1.572 31.866 30.300 -0.011 0.000 1.180 63 R HN 0.133 nan 8.270 nan 0.000 0.450 64 F N -1.167 118.825 119.950 0.070 0.000 2.668 64 F HA 0.657 5.180 4.527 -0.007 0.000 0.309 64 F C -1.198 174.661 175.800 0.099 0.000 1.117 64 F CA -1.197 56.891 58.000 0.147 0.000 0.951 64 F CB 1.535 40.738 39.000 0.338 0.000 1.323 64 F HN 0.167 nan 8.300 nan 0.000 0.451 65 K N 0.919 121.478 120.400 0.266 0.000 2.346 65 K HA 0.823 5.140 4.320 -0.006 0.000 0.238 65 K C -1.726 175.015 176.600 0.235 0.000 1.039 65 K CA -1.360 55.009 56.287 0.137 0.000 0.861 65 K CB 2.780 35.323 32.500 0.072 0.000 1.278 65 K HN 0.496 nan 8.250 nan 0.000 0.460 66 V N 1.564 121.577 119.914 0.166 0.000 2.448 66 V HA 0.391 4.508 4.120 -0.006 0.000 0.295 66 V C -0.382 175.784 176.094 0.119 0.000 1.025 66 V CA -0.796 61.591 62.300 0.145 0.000 0.859 66 V CB 1.393 33.300 31.823 0.141 0.000 0.988 66 V HN 0.586 nan 8.190 nan 0.000 0.431 67 R N 3.452 123.990 120.500 0.064 0.000 2.460 67 R HA 0.815 5.152 4.340 -0.006 0.000 0.303 67 R C -0.955 175.381 176.300 0.059 0.000 0.968 67 R CA -0.354 55.776 56.100 0.050 0.000 0.889 67 R CB 1.877 32.165 30.300 -0.020 0.000 1.123 67 R HN 0.688 nan 8.270 nan 0.000 0.455 68 V N 0.361 120.326 119.914 0.085 0.000 3.102 68 V HA 0.775 4.892 4.120 -0.006 0.000 0.312 68 V C 0.521 176.655 176.094 0.067 0.000 1.135 68 V CA 0.062 62.409 62.300 0.079 0.000 1.022 68 V CB 1.575 33.446 31.823 0.080 0.000 1.056 68 V HN 0.943 nan 8.190 nan 0.000 0.436 69 G N 1.253 110.084 108.800 0.052 0.000 2.155 69 G HA2 -0.229 3.728 3.960 -0.006 0.000 0.257 69 G HA3 -0.229 3.728 3.960 -0.006 0.000 0.257 69 G C -0.162 174.761 174.900 0.040 0.000 0.983 69 G CA 0.664 45.783 45.100 0.032 0.000 0.676 69 G HN 1.300 nan 8.290 nan 0.000 0.528 70 D N -0.810 119.635 120.400 0.074 0.000 2.232 70 D HA 0.623 5.259 4.640 -0.006 0.000 0.242 70 D C 1.441 177.894 176.300 0.256 0.000 1.093 70 D CA -0.691 53.372 54.000 0.105 0.000 0.845 70 D CB 0.524 41.338 40.800 0.024 0.000 1.124 70 D HN 0.229 nan 8.370 nan 0.000 0.467 71 R N 2.264 122.877 120.500 0.190 0.000 2.316 71 R HA 0.166 4.502 4.340 -0.006 0.000 0.201 71 R C 0.005 176.455 176.300 0.250 0.000 0.888 71 R CA -0.177 56.034 56.100 0.185 0.000 1.041 71 R CB 0.386 30.701 30.300 0.025 0.000 1.115 71 R HN 0.231 nan 8.270 nan 0.000 0.559 72 N N 0.660 119.478 118.700 0.197 0.000 2.577 72 N HA -0.010 4.727 4.740 -0.006 0.000 0.275 72 N C 0.211 175.775 175.510 0.091 0.000 1.091 72 N CA -0.144 52.998 53.050 0.153 0.000 0.843 72 N CB 1.590 40.123 38.487 0.075 0.000 1.295 72 N HN -0.008 nan 8.380 nan 0.000 0.530 73 T N -0.373 114.224 114.554 0.073 0.000 3.155 73 T HA 0.013 4.359 4.350 -0.006 0.000 0.264 73 T C 0.780 175.471 174.700 -0.014 0.000 1.160 73 T CA 1.025 63.098 62.100 -0.045 0.000 1.075 73 T CB -0.018 68.764 68.868 -0.142 0.000 0.921 73 T HN 0.548 nan 8.240 nan 0.000 0.533 74 E N 0.102 120.312 120.200 0.016 0.000 2.307 74 E HA 0.144 4.490 4.350 -0.006 0.000 0.195 74 E C 0.974 177.579 176.600 0.008 0.000 0.975 74 E CA 0.124 56.531 56.400 0.012 0.000 0.878 74 E CB 0.357 30.070 29.700 0.021 0.000 0.845 74 E HN 0.636 nan 8.360 nan 0.000 0.488 75 Q N 0.540 120.348 119.800 0.013 0.000 2.195 75 Q HA 0.298 4.634 4.340 -0.006 0.000 0.250 75 Q C -0.676 175.327 176.000 0.004 0.000 0.988 75 Q CA -0.400 55.408 55.803 0.009 0.000 0.911 75 Q CB 1.554 30.300 28.738 0.012 0.000 1.258 75 Q HN -0.158 nan 8.270 nan 0.000 0.475 76 E N 0.912 121.113 120.200 0.001 0.000 2.255 76 E HA 0.100 4.446 4.350 -0.006 0.000 0.245 76 E C -1.079 175.521 176.600 -0.000 0.000 0.909 76 E CA -0.097 56.302 56.400 -0.002 0.000 0.747 76 E CB 0.778 30.474 29.700 -0.006 0.000 1.215 76 E HN 0.410 nan 8.360 nan 0.000 0.424 77 E N 3.045 123.246 120.200 0.002 0.000 2.335 77 E HA 0.244 4.590 4.350 -0.006 0.000 0.191 77 E C 1.220 177.819 176.600 -0.001 0.000 1.077 77 E CA 0.692 57.092 56.400 0.001 0.000 1.010 77 E CB -0.432 29.270 29.700 0.003 0.000 1.141 77 E HN 0.823 nan 8.360 nan 0.000 0.452 78 G N -0.532 108.266 108.800 -0.002 0.000 2.480 78 G HA2 -0.385 3.572 3.960 -0.006 0.000 0.246 78 G HA3 -0.385 3.572 3.960 -0.006 0.000 0.246 78 G C 1.203 176.102 174.900 -0.001 0.000 1.073 78 G CA 0.356 45.454 45.100 -0.004 0.000 0.643 78 G HN 0.559 nan 8.290 nan 0.000 0.525 79 G N 0.486 109.287 108.800 0.002 0.000 2.777 79 G HA2 0.408 4.364 3.960 -0.006 0.000 0.211 79 G HA3 0.408 4.364 3.960 -0.006 0.000 0.211 79 G C 0.550 175.460 174.900 0.017 0.000 1.149 79 G CA 0.920 46.025 45.100 0.008 0.000 0.785 79 G HN 0.612 nan 8.290 nan 0.000 0.536 80 E N 0.094 120.301 120.200 0.013 0.000 2.404 80 E HA 0.525 4.872 4.350 -0.006 0.000 0.261 80 E C 0.068 176.678 176.600 0.017 0.000 1.074 80 E CA 0.520 56.930 56.400 0.017 0.000 0.917 80 E CB 1.075 30.778 29.700 0.004 0.000 0.965 80 E HN 0.245 nan 8.360 nan 0.000 0.433 81 A N 1.505 124.347 122.820 0.037 0.000 2.491 81 A HA 0.451 4.767 4.320 -0.006 0.000 0.293 81 A C -1.209 176.402 177.584 0.045 0.000 1.047 81 A CA -0.792 51.256 52.037 0.018 0.000 0.735 81 A CB 1.007 20.041 19.000 0.056 0.000 1.281 81 A HN 0.313 nan 8.150 nan 0.000 0.398 82 V N 3.961 123.841 119.914 -0.057 0.000 2.509 82 V HA 0.433 4.550 4.120 -0.006 0.000 0.284 82 V C -0.108 175.880 176.094 -0.176 0.000 1.047 82 V CA -0.198 62.082 62.300 -0.034 0.000 0.952 82 V CB 1.151 32.950 31.823 -0.040 0.000 0.988 82 V HN 0.862 nan 8.190 nan 0.000 0.469 83 H N 2.815 121.879 119.070 -0.010 0.000 2.667 83 H HA 0.405 4.957 4.556 -0.006 0.000 0.353 83 H C -0.590 174.727 175.328 -0.019 0.000 1.072 83 H CA -0.656 55.381 56.048 -0.018 0.000 1.214 83 H CB 2.169 31.919 29.762 -0.019 0.000 1.600 83 H HN 0.675 nan 8.280 nan 0.000 0.527 84 E N 1.874 122.105 120.200 0.052 0.000 2.366 84 E HA 0.177 4.523 4.350 -0.006 0.000 0.266 84 E C -0.237 176.361 176.600 -0.002 0.000 1.051 84 E CA -0.595 55.802 56.400 -0.004 0.000 0.884 84 E CB 1.986 31.667 29.700 -0.030 0.000 1.006 84 E HN 0.169 nan 8.360 nan 0.000 0.417 85 V N 2.690 122.551 119.914 -0.088 0.000 2.432 85 V HA 0.002 4.119 4.120 -0.006 0.000 0.275 85 V C 1.242 177.281 176.094 -0.092 0.000 1.043 85 V CA 0.206 62.444 62.300 -0.104 0.000 0.925 85 V CB 1.214 32.884 31.823 -0.254 0.000 0.985 85 V HN 0.798 nan 8.190 nan 0.000 0.466 86 E N 3.875 124.043 120.200 -0.052 0.000 2.079 86 E HA 0.092 4.439 4.350 -0.006 0.000 0.191 86 E C -0.090 176.479 176.600 -0.052 0.000 0.961 86 E CA 0.576 56.946 56.400 -0.051 0.000 0.823 86 E CB 0.749 30.423 29.700 -0.043 0.000 0.789 86 E HN 0.524 nan 8.360 nan 0.000 0.459 87 V N 1.896 121.787 119.914 -0.039 0.000 2.588 87 V HA 0.314 4.430 4.120 -0.006 0.000 0.304 87 V C -0.582 175.525 176.094 0.021 0.000 1.042 87 V CA -0.884 61.408 62.300 -0.013 0.000 0.877 87 V CB 1.831 33.653 31.823 -0.002 0.000 0.996 87 V HN -0.028 nan 8.190 nan 0.000 0.425 88 V N 6.176 126.106 119.914 0.028 0.000 2.370 88 V HA 0.504 4.620 4.120 -0.006 0.000 0.279 88 V C -0.213 175.933 176.094 0.086 0.000 1.029 88 V CA -0.249 62.094 62.300 0.072 0.000 0.870 88 V CB 1.473 33.335 31.823 0.065 0.000 0.984 88 V HN 0.716 nan 8.190 nan 0.000 0.451 89 I N 5.289 125.936 120.570 0.129 0.000 2.464 89 I HA 0.427 4.593 4.170 -0.006 0.000 0.277 89 I C 0.019 176.303 176.117 0.279 0.000 1.040 89 I CA -0.348 61.041 61.300 0.148 0.000 1.153 89 I CB 1.055 39.094 38.000 0.066 0.000 1.274 89 I HN 0.494 nan 8.210 nan 0.000 0.469 90 K N 4.865 125.409 120.400 0.240 0.000 2.143 90 K HA 0.268 4.584 4.320 -0.006 0.000 0.272 90 K C -0.045 176.754 176.600 0.333 0.000 1.001 90 K CA -0.630 55.797 56.287 0.233 0.000 0.915 90 K CB 0.935 33.503 32.500 0.115 0.000 1.047 90 K HN 0.489 nan 8.250 nan 0.000 0.458 91 H N 3.526 122.670 119.070 0.122 0.000 2.964 91 H HA -0.048 4.504 4.556 -0.007 0.000 0.328 91 H C 0.667 176.047 175.328 0.087 0.000 1.030 91 H CA 0.589 56.626 56.048 -0.018 0.000 1.445 91 H CB 0.937 30.394 29.762 -0.509 0.000 1.449 91 H HN 0.733 nan 8.280 nan 0.000 0.581 92 N N 4.336 123.041 118.700 0.009 0.000 2.520 92 N HA -0.138 4.598 4.740 -0.006 0.000 0.185 92 N C 0.945 176.493 175.510 0.063 0.000 1.068 92 N CA 0.918 54.005 53.050 0.062 0.000 0.911 92 N CB -0.116 38.377 38.487 0.009 0.000 0.961 92 N HN 0.538 nan 8.380 nan 0.000 0.446 93 R N -1.233 119.328 120.500 0.103 0.000 2.362 93 R HA 0.179 4.516 4.340 -0.006 0.000 0.227 93 R C -0.343 175.893 176.300 -0.106 0.000 0.905 93 R CA -0.578 55.365 56.100 -0.262 0.000 1.067 93 R CB -0.126 29.512 30.300 -1.103 0.000 1.078 93 R HN 0.140 nan 8.270 nan 0.000 0.516 94 F N 2.680 122.652 119.950 0.037 0.000 2.608 94 F HA -0.052 4.473 4.527 -0.003 0.000 0.380 94 F C 0.182 176.018 175.800 0.060 0.000 1.083 94 F CA 0.212 58.268 58.000 0.093 0.000 1.266 94 F CB 0.582 39.639 39.000 0.095 0.000 1.076 94 F HN -0.112 nan 8.300 nan 0.000 0.574 95 T N 3.696 117.656 114.554 -0.991 0.000 2.879 95 T HA 0.333 4.679 4.350 -0.006 0.000 0.290 95 T C 0.428 174.521 174.700 -1.012 0.000 0.993 95 T CA -1.059 60.562 62.100 -0.797 0.000 0.975 95 T CB 1.636 70.323 68.868 -0.301 0.000 0.981 95 T HN 0.692 nan 8.240 nan 0.000 0.439 96 K N 1.110 121.067 120.400 -0.738 0.000 2.360 96 K HA -0.095 4.222 4.320 -0.006 0.000 0.201 96 K C 1.427 177.953 176.600 -0.123 0.000 1.046 96 K CA 1.045 57.145 56.287 -0.311 0.000 0.945 96 K CB 0.063 32.455 32.500 -0.179 0.000 0.750 96 K HN 0.567 nan 8.250 nan 0.000 0.464 97 E N -0.131 119.955 120.200 -0.189 0.000 2.072 97 E HA -0.118 4.229 4.350 -0.006 0.000 0.191 97 E C 1.809 178.301 176.600 -0.179 0.000 0.985 97 E CA 1.803 58.114 56.400 -0.147 0.000 0.801 97 E CB 0.037 29.669 29.700 -0.114 0.000 0.750 97 E HN 0.433 nan 8.360 nan 0.000 0.452 98 T N -4.405 110.049 114.554 -0.166 0.000 3.004 98 T HA 0.068 4.415 4.350 -0.006 0.000 0.266 98 T C -0.140 174.458 174.700 -0.170 0.000 0.986 98 T CA -0.395 61.584 62.100 -0.203 0.000 0.902 98 T CB 0.056 68.880 68.868 -0.073 0.000 1.118 98 T HN 0.047 nan 8.240 nan 0.000 0.522 99 Y N 1.232 121.341 120.300 -0.318 0.000 4.177 99 Y HA -0.128 4.416 4.550 -0.010 0.000 0.227 99 Y C 0.325 176.281 175.900 0.093 0.000 1.154 99 Y CA -0.050 57.999 58.100 -0.085 0.000 1.887 99 Y CB -2.551 35.847 38.460 -0.102 0.000 1.594 99 Y HN 0.452 nan 8.280 nan 0.000 0.668 100 D N -0.388 120.103 120.400 0.153 0.000 2.372 100 D HA 0.307 4.944 4.640 -0.006 0.000 0.243 100 D C 0.536 177.032 176.300 0.326 0.000 1.121 100 D CA 0.278 54.382 54.000 0.173 0.000 0.898 100 D CB 0.094 41.004 40.800 0.182 0.000 1.202 100 D HN 0.071 nan 8.370 nan 0.000 0.428 101 F N 0.302 120.300 119.950 0.081 0.000 3.074 101 F HA -0.232 4.290 4.527 -0.007 0.000 0.287 101 F C 0.425 176.180 175.800 -0.074 0.000 0.932 101 F CA 0.273 58.175 58.000 -0.164 0.000 0.995 101 F CB -1.489 37.348 39.000 -0.271 0.000 0.966 101 F HN 0.323 nan 8.300 nan 0.000 0.721 102 D N 2.192 122.671 120.400 0.132 0.000 2.551 102 D HA 0.492 5.128 4.640 -0.006 0.000 0.223 102 D C -0.058 176.150 176.300 -0.153 0.000 1.144 102 D CA 0.364 54.431 54.000 0.113 0.000 1.025 102 D CB 0.059 41.014 40.800 0.259 0.000 1.085 102 D HN 0.452 nan 8.370 nan 0.000 0.506 103 I N 1.026 121.423 120.570 -0.289 0.000 2.722 103 I HA 0.642 4.808 4.170 -0.006 0.000 0.292 103 I C -1.910 174.097 176.117 -0.183 0.000 1.267 103 I CA -0.513 60.598 61.300 -0.315 0.000 1.036 103 I CB 1.643 39.247 38.000 -0.660 0.000 1.281 103 I HN 0.268 nan 8.210 nan 0.000 0.423 104 A N 5.863 128.700 122.820 0.027 0.000 2.587 104 A HA 0.848 5.164 4.320 -0.006 0.000 0.293 104 A C -2.032 175.736 177.584 0.306 0.000 1.087 104 A CA -0.524 51.649 52.037 0.227 0.000 0.692 104 A CB 2.068 21.117 19.000 0.083 0.000 1.291 104 A HN 0.429 nan 8.150 nan 0.000 0.407 105 V N 1.475 121.599 119.914 0.349 0.000 2.656 105 V HA 0.539 4.655 4.120 -0.006 0.000 0.307 105 V C -0.752 175.489 176.094 0.244 0.000 1.051 105 V CA -0.388 62.076 62.300 0.274 0.000 0.893 105 V CB 1.640 33.577 31.823 0.189 0.000 0.999 105 V HN 0.733 nan 8.190 nan 0.000 0.426 106 L N 4.693 126.067 121.223 0.251 0.000 2.313 106 L HA 0.655 4.991 4.340 -0.006 0.000 0.283 106 L C -0.027 176.925 176.870 0.138 0.000 1.013 106 L CA -0.543 54.411 54.840 0.191 0.000 0.816 106 L CB 1.691 43.860 42.059 0.183 0.000 1.236 106 L HN 0.553 nan 8.230 nan 0.000 0.419 107 R N 3.608 124.121 120.500 0.021 0.000 2.294 107 R HA 0.597 4.934 4.340 -0.006 0.000 0.319 107 R C -0.906 175.334 176.300 -0.100 0.000 0.984 107 R CA -0.569 55.389 56.100 -0.237 0.000 0.861 107 R CB 0.934 31.069 30.300 -0.274 0.000 1.104 107 R HN 0.608 nan 8.270 nan 0.000 0.451 108 L N 4.430 125.624 121.223 -0.048 0.000 2.439 108 L HA 0.249 4.586 4.340 -0.006 0.000 0.261 108 L C 1.376 178.331 176.870 0.141 0.000 1.153 108 L CA -0.402 54.471 54.840 0.055 0.000 0.808 108 L CB 1.102 43.178 42.059 0.028 0.000 1.126 108 L HN 0.680 nan 8.230 nan 0.000 0.460 109 K N -0.120 120.349 120.400 0.116 0.000 2.103 109 K HA -0.016 4.300 4.320 -0.006 0.000 0.204 109 K C 0.498 177.232 176.600 0.223 0.000 1.052 109 K CA 1.082 57.440 56.287 0.118 0.000 0.945 109 K CB -0.039 32.490 32.500 0.050 0.000 0.722 109 K HN 0.794 nan 8.250 nan 0.000 0.443 110 T N 0.020 114.700 114.554 0.210 0.000 2.887 110 T HA 0.364 4.710 4.350 -0.006 0.000 0.288 110 T C -2.933 171.724 174.700 -0.071 0.000 1.021 110 T CA -2.529 59.654 62.100 0.140 0.000 1.000 110 T CB 2.378 71.287 68.868 0.069 0.000 1.034 110 T HN -0.197 nan 8.240 nan 0.000 0.467 111 P HA 0.361 nan 4.420 nan 0.000 0.275 111 P C -0.223 176.821 177.300 -0.427 0.000 1.227 111 P CA -0.598 61.955 63.100 -0.913 0.000 0.781 111 P CB 0.704 31.753 31.700 -1.084 0.000 0.906 112 I N 1.702 121.941 120.570 -0.552 0.000 2.648 112 I HA 0.034 4.200 4.170 -0.006 0.000 0.284 112 I C 0.976 176.827 176.117 -0.444 0.000 1.153 112 I CA 0.672 61.726 61.300 -0.410 0.000 1.426 112 I CB 0.161 37.979 38.000 -0.304 0.000 1.381 112 I HN 0.219 nan 8.210 nan 0.000 0.571 113 T N 7.079 121.501 114.554 -0.220 0.000 2.733 113 T HA 0.363 4.709 4.350 -0.006 0.000 0.294 113 T C -0.203 174.451 174.700 -0.077 0.000 0.956 113 T CA -0.364 61.596 62.100 -0.234 0.000 0.987 113 T CB -0.080 68.734 68.868 -0.091 0.000 0.920 113 T HN 0.069 nan 8.240 nan 0.000 0.470 114 F N 4.474 124.408 119.950 -0.026 0.000 2.471 114 F HA 0.578 5.101 4.527 -0.006 0.000 0.353 114 F C 1.252 177.044 175.800 -0.013 0.000 1.113 114 F CA -1.020 56.970 58.000 -0.016 0.000 1.262 114 F CB 0.329 39.325 39.000 -0.005 0.000 1.146 114 F HN 0.576 nan 8.300 nan 0.000 0.578 115 R N 0.966 121.577 120.500 0.185 0.000 2.835 115 R HA 0.557 4.893 4.340 -0.006 0.000 0.271 115 R C -1.297 175.026 176.300 0.038 0.000 1.013 115 R CA -1.298 54.853 56.100 0.084 0.000 0.876 115 R CB 0.699 31.031 30.300 0.054 0.000 1.348 115 R HN 0.400 nan 8.270 nan 0.000 0.453 116 M N 2.542 122.146 119.600 0.008 0.000 2.261 116 M HA 0.105 4.581 4.480 -0.006 0.000 0.350 116 M C -0.161 176.114 176.300 -0.041 0.000 1.343 116 M CA 1.190 56.474 55.300 -0.027 0.000 1.003 116 M CB -0.322 32.263 32.600 -0.025 0.000 1.848 116 M HN 0.748 nan 8.290 nan 0.000 0.456 117 N N 1.441 120.086 118.700 -0.092 0.000 2.936 117 N HA -0.150 4.587 4.740 -0.006 0.000 0.236 117 N C -1.201 174.252 175.510 -0.095 0.000 0.930 117 N CA 1.111 54.089 53.050 -0.120 0.000 0.966 117 N CB -1.359 37.080 38.487 -0.081 0.000 1.090 117 N HN 0.481 nan 8.380 nan 0.000 0.592 118 V N 0.115 120.004 119.914 -0.042 0.000 2.445 118 V HA 0.842 4.959 4.120 -0.006 0.000 0.283 118 V C -0.086 176.022 176.094 0.023 0.000 1.014 118 V CA -0.211 62.106 62.300 0.027 0.000 0.852 118 V CB 1.583 33.476 31.823 0.116 0.000 1.021 118 V HN 0.394 nan 8.190 nan 0.000 0.435 119 A N 6.662 129.418 122.820 -0.107 0.000 2.605 119 A HA 0.984 5.300 4.320 -0.006 0.000 0.294 119 A C -3.295 174.164 177.584 -0.209 0.000 1.062 119 A CA -1.292 50.533 52.037 -0.355 0.000 0.682 119 A CB 2.397 21.269 19.000 -0.213 0.000 1.278 119 A HN 0.456 nan 8.150 nan 0.000 0.410 120 P HA 0.519 nan 4.420 nan 0.000 0.281 120 P C -0.174 177.167 177.300 0.067 0.000 1.249 120 P CA 0.000 63.044 63.100 -0.093 0.000 0.810 120 P CB 1.423 33.019 31.700 -0.173 0.000 1.008 121 A N 1.663 124.508 122.820 0.040 0.000 2.286 121 A HA 0.425 4.742 4.320 -0.006 0.000 0.286 121 A C 0.089 177.568 177.584 -0.175 0.000 1.097 121 A CA -0.412 51.464 52.037 -0.269 0.000 0.821 121 A CB -0.027 18.644 19.000 -0.549 0.000 1.076 121 A HN 0.626 nan 8.150 nan 0.000 0.490 122 C N 1.226 120.368 119.300 -0.264 0.000 2.536 122 C HA 0.482 4.938 4.460 -0.006 0.000 0.396 122 C C 0.921 175.963 174.990 0.088 0.000 1.279 122 C CA -0.341 58.605 59.018 -0.119 0.000 2.148 122 C CB -0.856 26.704 27.740 -0.300 0.000 2.584 122 C HN 0.739 nan 8.230 nan 0.000 0.579 123 L N 1.449 122.762 121.223 0.151 0.000 2.569 123 L HA 0.430 4.766 4.340 -0.006 0.000 0.247 123 L C 0.457 177.494 176.870 0.279 0.000 1.135 123 L CA -0.339 54.621 54.840 0.200 0.000 0.812 123 L CB 0.406 42.549 42.059 0.139 0.000 1.431 123 L HN 0.652 nan 8.230 nan 0.000 0.499 124 E N -0.305 119.946 120.200 0.085 0.000 2.191 124 E HA 0.241 4.588 4.350 -0.006 0.000 0.274 124 E C 0.139 176.787 176.600 0.081 0.000 0.948 124 E CA -0.657 55.781 56.400 0.062 0.000 0.802 124 E CB 2.298 32.005 29.700 0.012 0.000 1.137 124 E HN 0.351 nan 8.360 nan 0.000 0.397 125 R N 2.133 122.659 120.500 0.044 0.000 2.103 125 R HA -0.222 4.115 4.340 -0.006 0.000 0.234 125 R C 0.875 177.161 176.300 -0.022 0.000 1.132 125 R CA 2.231 58.335 56.100 0.007 0.000 0.925 125 R CB -0.129 30.170 30.300 -0.001 0.000 0.842 125 R HN 0.589 nan 8.270 nan 0.000 0.430 126 D N -0.641 119.756 120.400 -0.006 0.000 2.104 126 D HA -0.207 4.430 4.640 -0.006 0.000 0.194 126 D C 1.516 177.792 176.300 -0.040 0.000 0.994 126 D CA 1.257 55.238 54.000 -0.031 0.000 0.830 126 D CB -0.612 40.181 40.800 -0.012 0.000 0.959 126 D HN 0.425 nan 8.370 nan 0.000 0.452 127 W N 1.985 123.174 121.300 -0.184 0.000 2.358 127 W HA -0.128 4.528 4.660 -0.006 0.000 0.303 127 W C 2.400 178.732 176.519 -0.312 0.000 1.208 127 W CA 2.310 59.505 57.345 -0.251 0.000 1.274 127 W CB -0.286 29.009 29.460 -0.274 0.000 1.138 127 W HN -0.029 nan 8.180 nan 0.000 0.515 128 A N 0.373 123.069 122.820 -0.207 0.000 1.883 128 A HA -0.264 4.053 4.320 -0.006 0.000 0.217 128 A C 1.832 179.130 177.584 -0.476 0.000 1.186 128 A CA 2.088 53.868 52.037 -0.428 0.000 0.624 128 A CB -0.953 17.949 19.000 -0.165 0.000 0.822 128 A HN 0.493 nan 8.150 nan 0.000 0.444 129 E N 0.307 120.306 120.200 -0.335 0.000 2.077 129 E HA -0.108 4.239 4.350 -0.006 0.000 0.193 129 E C 1.493 177.867 176.600 -0.377 0.000 0.989 129 E CA 1.255 57.457 56.400 -0.330 0.000 0.800 129 E CB -0.180 29.385 29.700 -0.226 0.000 0.746 129 E HN 0.705 nan 8.360 nan 0.000 0.452 130 S N 0.397 115.870 115.700 -0.378 0.000 2.930 130 S HA 0.131 4.598 4.470 -0.006 0.000 0.257 130 S C 0.911 175.222 174.600 -0.482 0.000 1.208 130 S CA -0.129 57.855 58.200 -0.361 0.000 1.233 130 S CB -0.469 62.574 63.200 -0.262 0.000 0.900 130 S HN 0.242 nan 8.310 nan 0.000 0.472 131 M N -0.085 119.121 119.600 -0.657 0.000 2.785 131 M HA -0.253 4.224 4.480 -0.006 0.000 0.151 131 M C 1.209 176.893 176.300 -1.027 0.000 0.687 131 M CA 1.738 56.397 55.300 -1.069 0.000 0.550 131 M CB -2.483 29.611 32.600 -0.842 0.000 2.023 131 M HN 0.785 nan 8.290 nan 0.000 0.337 132 T N -3.454 110.726 114.554 -0.625 0.000 3.054 132 T HA 0.211 4.557 4.350 -0.006 0.000 0.255 132 T C 0.699 175.236 174.700 -0.272 0.000 1.035 132 T CA -0.320 61.533 62.100 -0.411 0.000 0.941 132 T CB 0.385 69.066 68.868 -0.310 0.000 1.026 132 T HN 0.304 nan 8.240 nan 0.000 0.533 133 Q N 1.458 121.109 119.800 -0.248 0.000 2.471 133 Q HA 0.337 4.673 4.340 -0.006 0.000 0.223 133 Q C 0.999 177.041 176.000 0.069 0.000 1.045 133 Q CA -0.045 55.731 55.803 -0.045 0.000 0.956 133 Q CB 1.066 29.829 28.738 0.041 0.000 1.249 133 Q HN 0.323 nan 8.270 nan 0.000 0.549 134 K N -0.005 120.448 120.400 0.089 0.000 2.057 134 K HA -0.058 4.258 4.320 -0.006 0.000 0.206 134 K C 0.971 177.679 176.600 0.180 0.000 1.050 134 K CA 1.443 57.795 56.287 0.108 0.000 0.935 134 K CB 0.121 32.652 32.500 0.052 0.000 0.715 134 K HN 0.796 nan 8.250 nan 0.000 0.439 135 T N -2.764 111.879 114.554 0.148 0.000 2.865 135 T HA 0.655 5.001 4.350 -0.006 0.000 0.294 135 T C -0.071 174.596 174.700 -0.056 0.000 1.119 135 T CA -0.897 61.211 62.100 0.013 0.000 1.007 135 T CB 2.240 71.097 68.868 -0.020 0.000 1.225 135 T HN 0.128 nan 8.240 nan 0.000 0.515 136 G N -0.370 108.248 108.800 -0.305 0.000 3.042 136 G HA2 0.752 4.708 3.960 -0.006 0.000 0.278 136 G HA3 0.752 4.708 3.960 -0.006 0.000 0.278 136 G C -1.456 173.214 174.900 -0.383 0.000 1.371 136 G CA -1.170 43.681 45.100 -0.415 0.000 1.009 136 G HN 0.903 nan 8.290 nan 0.000 0.523 137 I N 0.283 120.608 120.570 -0.409 0.000 2.466 137 I HA 0.442 4.608 4.170 -0.006 0.000 0.289 137 I C -0.597 175.402 176.117 -0.196 0.000 1.026 137 I CA -1.001 60.193 61.300 -0.177 0.000 1.078 137 I CB 2.036 40.062 38.000 0.043 0.000 1.249 137 I HN 0.289 nan 8.210 nan 0.000 0.429 138 V N 5.966 125.834 119.914 -0.077 0.000 2.667 138 V HA 0.832 4.948 4.120 -0.006 0.000 0.308 138 V C -0.297 175.835 176.094 0.064 0.000 1.048 138 V CA 0.041 62.377 62.300 0.059 0.000 0.928 138 V CB 2.143 34.088 31.823 0.203 0.000 1.004 138 V HN 0.917 nan 8.190 nan 0.000 0.444 139 S N 3.599 119.350 115.700 0.085 0.000 2.607 139 S HA 1.033 5.499 4.470 -0.006 0.000 0.273 139 S C -0.413 174.185 174.600 -0.002 0.000 1.148 139 S CA -0.132 58.075 58.200 0.013 0.000 0.833 139 S CB 1.691 64.887 63.200 -0.007 0.000 1.130 139 S HN 2.113 nan 8.310 nan 0.000 0.470 140 G N -0.345 108.389 108.800 -0.109 0.000 2.313 140 G HA2 0.432 4.389 3.960 -0.006 0.000 0.296 140 G HA3 0.432 4.389 3.960 -0.006 0.000 0.296 140 G C -1.258 173.498 174.900 -0.240 0.000 1.356 140 G CA -0.824 44.212 45.100 -0.106 0.000 0.833 140 G HN 0.596 nan 8.290 nan 0.000 0.552 141 F N 1.625 121.570 119.950 -0.009 0.000 2.639 141 F HA 0.404 4.927 4.527 -0.006 0.000 0.300 141 F C 1.841 177.641 175.800 -0.000 0.000 1.109 141 F CA 0.227 58.221 58.000 -0.009 0.000 1.335 141 F CB 0.664 39.655 39.000 -0.015 0.000 1.014 141 F HN 0.648 nan 8.300 nan 0.000 0.537 142 G N 0.492 109.368 108.800 0.128 0.000 2.631 142 G HA2 0.192 4.148 3.960 -0.006 0.000 0.271 142 G HA3 0.192 4.148 3.960 -0.006 0.000 0.271 142 G C 0.161 175.102 174.900 0.068 0.000 1.302 142 G CA -0.766 44.390 45.100 0.094 0.000 1.002 142 G HN 0.166 nan 8.290 nan 0.000 0.519 143 R N -1.047 119.489 120.500 0.059 0.000 2.698 143 R HA 0.104 4.440 4.340 -0.006 0.000 0.266 143 R C 1.472 177.768 176.300 -0.006 0.000 1.026 143 R CA 0.771 56.898 56.100 0.045 0.000 1.102 143 R CB 0.189 30.524 30.300 0.058 0.000 0.978 143 R HN 0.653 nan 8.270 nan 0.000 0.436 144 T N -1.910 112.623 114.554 -0.034 0.000 3.081 144 T HA 0.093 4.439 4.350 -0.006 0.000 0.250 144 T C 0.534 174.933 174.700 -0.501 0.000 1.100 144 T CA 0.335 62.318 62.100 -0.195 0.000 1.038 144 T CB 0.020 68.800 68.868 -0.147 0.000 0.962 144 T HN 0.538 nan 8.240 nan 0.000 0.516 148 K N 0.979 121.434 120.400 0.091 0.000 2.404 148 K HA 0.232 4.549 4.320 -0.006 0.000 0.194 148 K C 0.756 177.399 176.600 0.071 0.000 1.023 148 K CA 0.384 56.710 56.287 0.065 0.000 1.094 148 K CB 1.153 33.677 32.500 0.039 0.000 0.841 148 K HN 0.112 nan 8.250 nan 0.000 0.523 149 G N 1.651 110.515 108.800 0.107 0.000 2.494 149 G HA2 0.162 4.119 3.960 -0.006 0.000 0.270 149 G HA3 0.162 4.119 3.960 -0.006 0.000 0.270 149 G C -0.389 174.561 174.900 0.083 0.000 1.423 149 G CA -0.580 44.582 45.100 0.104 0.000 1.055 149 G HN 0.238 nan 8.290 nan 0.000 0.536 150 R N -0.968 119.581 120.500 0.082 0.000 2.758 150 R HA 0.453 4.790 4.340 -0.006 0.000 0.265 150 R C -0.351 175.996 176.300 0.078 0.000 1.016 150 R CA -0.840 55.304 56.100 0.072 0.000 1.040 150 R CB 0.864 31.201 30.300 0.063 0.000 1.152 150 R HN 0.334 nan 8.270 nan 0.000 0.503 151 Q N 0.936 120.785 119.800 0.080 0.000 2.414 151 Q HA -0.028 4.309 4.340 -0.006 0.000 0.288 151 Q C -0.087 175.975 176.000 0.103 0.000 1.086 151 Q CA 0.463 56.324 55.803 0.096 0.000 0.943 151 Q CB 0.673 29.472 28.738 0.102 0.000 1.282 151 Q HN 0.656 nan 8.270 nan 0.000 0.438 152 S N 0.195 115.969 115.700 0.125 0.000 2.565 152 S HA 0.115 4.582 4.470 -0.006 0.000 0.276 152 S C 1.066 175.790 174.600 0.207 0.000 1.326 152 S CA -0.040 58.234 58.200 0.124 0.000 1.045 152 S CB 0.538 63.783 63.200 0.075 0.000 0.918 152 S HN 0.655 nan 8.310 nan 0.000 0.505 153 T N 2.116 116.766 114.554 0.161 0.000 3.081 153 T HA 0.291 4.637 4.350 -0.006 0.000 0.250 153 T C 0.497 175.354 174.700 0.262 0.000 1.100 153 T CA -0.067 62.141 62.100 0.181 0.000 1.038 153 T CB 0.017 68.942 68.868 0.096 0.000 0.962 153 T HN 0.388 nan 8.240 nan 0.000 0.516 154 R N 1.233 121.846 120.500 0.189 0.000 2.445 154 R HA 0.482 4.819 4.340 -0.006 0.000 0.308 154 R C -0.858 175.338 176.300 -0.174 0.000 0.961 154 R CA -1.099 55.049 56.100 0.081 0.000 0.862 154 R CB 1.786 32.090 30.300 0.006 0.000 1.144 154 R HN 0.232 nan 8.270 nan 0.000 0.447 155 L N 3.131 124.074 121.223 -0.466 0.000 2.513 155 L HA 0.116 4.453 4.340 -0.006 0.000 0.272 155 L C -0.254 176.346 176.870 -0.450 0.000 1.187 155 L CA 0.983 55.247 54.840 -0.961 0.000 0.895 155 L CB 0.121 41.667 42.059 -0.855 0.000 1.147 155 L HN 0.431 nan 8.230 nan 0.000 0.483 156 K N 6.146 126.313 120.400 -0.389 0.000 2.295 156 K HA 0.752 5.068 4.320 -0.006 0.000 0.239 156 K C -0.725 175.776 176.600 -0.165 0.000 0.991 156 K CA -0.830 55.330 56.287 -0.211 0.000 0.845 156 K CB 2.059 34.472 32.500 -0.146 0.000 1.197 156 K HN 0.769 nan 8.250 nan 0.000 0.441 157 M N 0.234 119.771 119.600 -0.105 0.000 2.593 157 M HA 0.704 5.180 4.480 -0.006 0.000 0.290 157 M C -1.831 174.448 176.300 -0.035 0.000 1.244 157 M CA -1.204 54.060 55.300 -0.060 0.000 0.857 157 M CB 2.049 34.616 32.600 -0.055 0.000 1.738 157 M HN 0.462 nan 8.290 nan 0.000 0.461 158 L N 0.913 122.127 121.223 -0.015 0.000 2.588 158 L HA 0.489 4.825 4.340 -0.006 0.000 0.263 158 L C -1.431 175.431 176.870 -0.013 0.000 0.935 158 L CA 0.016 54.851 54.840 -0.009 0.000 0.891 158 L CB 2.458 44.518 42.059 0.001 0.000 1.318 158 L HN 0.979 nan 8.230 nan 0.000 0.409 159 E N 3.150 123.343 120.200 -0.011 0.000 2.290 159 E HA 0.541 4.887 4.350 -0.006 0.000 0.277 159 E C -1.051 175.530 176.600 -0.032 0.000 1.035 159 E CA -0.423 55.961 56.400 -0.026 0.000 0.873 159 E CB 0.940 30.637 29.700 -0.005 0.000 1.029 159 E HN 0.542 nan 8.360 nan 0.000 0.419 160 V N 2.605 122.474 119.914 -0.076 0.000 2.483 160 V HA 0.518 4.635 4.120 -0.006 0.000 0.297 160 V C -2.614 173.420 176.094 -0.099 0.000 1.027 160 V CA -2.815 59.453 62.300 -0.054 0.000 0.855 160 V CB 1.205 33.011 31.823 -0.028 0.000 0.995 160 V HN 0.570 nan 8.190 nan 0.000 0.424 161 P HA 0.236 nan 4.420 nan 0.000 0.268 161 P C -0.837 176.436 177.300 -0.046 0.000 1.205 161 P CA 0.175 63.264 63.100 -0.018 0.000 0.771 161 P CB 0.138 31.858 31.700 0.032 0.000 0.858 162 Y N 0.739 121.045 120.300 0.011 0.000 2.497 162 Y HA 0.135 4.682 4.550 -0.006 0.000 0.334 162 Y C 0.848 176.712 175.900 -0.060 0.000 1.199 162 Y CA 0.507 58.602 58.100 -0.008 0.000 1.425 162 Y CB 0.235 38.653 38.460 -0.071 0.000 1.291 162 Y HN 0.055 nan 8.280 nan 0.000 0.562 163 V N 4.417 124.369 119.914 0.063 0.000 2.398 163 V HA 0.056 4.172 4.120 -0.006 0.000 0.286 163 V C 0.018 176.053 176.094 -0.099 0.000 1.026 163 V CA -1.416 60.799 62.300 -0.142 0.000 0.868 163 V CB 1.395 32.915 31.823 -0.504 0.000 0.982 163 V HN 0.769 nan 8.190 nan 0.000 0.443 164 D N 3.935 124.276 120.400 -0.099 0.000 2.752 164 D HA -0.132 4.504 4.640 -0.006 0.000 0.225 164 D C 1.258 177.515 176.300 -0.072 0.000 1.104 164 D CA 0.432 54.389 54.000 -0.072 0.000 0.832 164 D CB 0.726 41.491 40.800 -0.059 0.000 1.161 164 D HN 0.599 nan 8.370 nan 0.000 0.505 165 R N 3.605 124.079 120.500 -0.043 0.000 2.081 165 R HA -0.228 4.109 4.340 -0.006 0.000 0.235 165 R C 1.942 178.236 176.300 -0.011 0.000 1.131 165 R CA 1.876 57.963 56.100 -0.021 0.000 0.960 165 R CB -0.138 30.152 30.300 -0.016 0.000 0.856 165 R HN 0.514 nan 8.270 nan 0.000 0.436 166 N N -0.292 118.400 118.700 -0.013 0.000 2.058 166 N HA -0.126 4.610 4.740 -0.006 0.000 0.191 166 N C 1.544 177.063 175.510 0.014 0.000 1.037 166 N CA 2.060 55.112 53.050 0.003 0.000 0.848 166 N CB -0.165 38.322 38.487 0.000 0.000 1.021 166 N HN 0.060 nan 8.380 nan 0.000 0.422 167 S N -0.736 114.965 115.700 0.000 0.000 2.374 167 S HA -0.206 4.260 4.470 -0.006 0.000 0.227 167 S C 2.252 176.887 174.600 0.059 0.000 1.037 167 S CA 1.203 59.419 58.200 0.026 0.000 1.024 167 S CB -0.812 62.379 63.200 -0.016 0.000 0.861 167 S HN 0.621 nan 8.310 nan 0.000 0.456 168 c N 1.873 120.463 118.600 -0.018 0.000 2.462 168 c HA -0.035 4.531 4.570 -0.006 0.000 0.278 168 c C 2.499 176.653 174.090 0.106 0.000 1.253 168 c CA 0.906 57.253 56.329 0.030 0.000 1.713 168 c CB -1.115 41.368 42.510 -0.046 0.000 2.049 168 c HN 0.557 nan 8.230 nan 0.000 0.477 169 K N 0.308 120.752 120.400 0.074 0.000 2.103 169 K HA -0.137 4.179 4.320 -0.006 0.000 0.207 169 K C 1.845 178.497 176.600 0.087 0.000 1.048 169 K CA 1.437 57.775 56.287 0.086 0.000 0.930 169 K CB -0.313 32.224 32.500 0.062 0.000 0.716 169 K HN 0.533 nan 8.250 nan 0.000 0.444 170 L N 0.992 122.263 121.223 0.079 0.000 2.131 170 L HA -0.177 4.160 4.340 -0.006 0.000 0.210 170 L C 2.563 179.484 176.870 0.085 0.000 1.092 170 L CA 1.375 56.257 54.840 0.070 0.000 0.759 170 L CB -0.548 41.549 42.059 0.064 0.000 0.903 170 L HN 0.296 nan 8.230 nan 0.000 0.435 171 S N -2.210 113.570 115.700 0.133 0.000 2.461 171 S HA -0.046 4.420 4.470 -0.006 0.000 0.228 171 S C 1.166 175.834 174.600 0.112 0.000 1.005 171 S CA 0.100 58.379 58.200 0.132 0.000 0.942 171 S CB -0.072 63.271 63.200 0.238 0.000 0.776 171 S HN 0.251 nan 8.310 nan 0.000 0.514 172 S N 0.562 116.346 115.700 0.141 0.000 2.554 172 S HA 0.475 4.942 4.470 -0.006 0.000 0.278 172 S C 0.693 175.352 174.600 0.099 0.000 1.242 172 S CA -0.673 57.639 58.200 0.187 0.000 1.051 172 S CB 1.202 64.568 63.200 0.277 0.000 0.986 172 S HN 0.369 nan 8.310 nan 0.000 0.502 173 S N 3.278 118.998 115.700 0.034 0.000 2.558 173 S HA 0.278 4.745 4.470 -0.006 0.000 0.217 173 S C -0.437 173.850 174.600 -0.521 0.000 0.975 173 S CA 0.106 58.132 58.200 -0.291 0.000 0.912 173 S CB -0.187 62.700 63.200 -0.522 0.000 0.776 173 S HN 0.640 nan 8.310 nan 0.000 0.526 174 F N 0.373 120.377 119.950 0.091 0.000 2.561 174 F HA 0.507 5.028 4.527 -0.010 0.000 0.321 174 F C 0.034 175.901 175.800 0.113 0.000 1.065 174 F CA -1.440 56.565 58.000 0.008 0.000 0.934 174 F CB 0.850 39.711 39.000 -0.232 0.000 1.215 174 F HN -0.090 nan 8.300 nan 0.000 0.471 175 I N 3.940 124.644 120.570 0.223 0.000 2.618 175 I HA 0.096 4.263 4.170 -0.006 0.000 0.284 175 I C -0.710 175.577 176.117 0.285 0.000 1.146 175 I CA -0.092 61.319 61.300 0.185 0.000 1.425 175 I CB 0.213 38.276 38.000 0.105 0.000 1.383 175 I HN 0.278 nan 8.210 nan 0.000 0.562 176 I N 7.706 128.422 120.570 0.244 0.000 2.306 176 I HA 0.140 4.306 4.170 -0.006 0.000 0.288 176 I C 0.851 177.054 176.117 0.144 0.000 1.036 176 I CA -0.263 61.178 61.300 0.235 0.000 1.221 176 I CB 0.313 38.410 38.000 0.162 0.000 1.385 176 I HN 0.572 nan 8.210 nan 0.000 0.472 177 T N 2.599 117.235 114.554 0.136 0.000 2.754 177 T HA 0.166 4.513 4.350 -0.006 0.000 0.286 177 T C 0.885 175.605 174.700 0.034 0.000 0.997 177 T CA -0.293 61.846 62.100 0.065 0.000 0.982 177 T CB 1.077 69.964 68.868 0.031 0.000 1.027 177 T HN 0.574 nan 8.240 nan 0.000 0.529 178 Q N 0.102 119.894 119.800 -0.013 0.000 2.488 178 Q HA 0.021 4.357 4.340 -0.006 0.000 0.211 178 Q C 1.015 176.973 176.000 -0.069 0.000 0.967 178 Q CA 0.362 56.143 55.803 -0.036 0.000 0.926 178 Q CB -0.073 28.630 28.738 -0.058 0.000 0.992 178 Q HN 0.538 nan 8.270 nan 0.000 0.506 179 N N -0.143 118.502 118.700 -0.091 0.000 2.314 179 N HA 0.141 4.878 4.740 -0.006 0.000 0.200 179 N C -0.204 175.363 175.510 0.096 0.000 1.135 179 N CA 0.485 53.489 53.050 -0.076 0.000 0.835 179 N CB 0.462 38.829 38.487 -0.201 0.000 0.989 179 N HN 0.235 nan 8.380 nan 0.000 0.478 180 M N -0.028 119.631 119.600 0.098 0.000 2.619 180 M HA 0.459 4.935 4.480 -0.006 0.000 0.297 180 M C -1.075 175.327 176.300 0.169 0.000 1.229 180 M CA -1.036 54.327 55.300 0.105 0.000 0.860 180 M CB 2.563 35.218 32.600 0.092 0.000 1.741 180 M HN -0.057 nan 8.290 nan 0.000 0.462 181 F N -0.924 119.036 119.950 0.017 0.000 2.664 181 F HA 0.911 5.435 4.527 -0.005 0.000 0.317 181 F C -1.597 174.205 175.800 0.004 0.000 1.108 181 F CA -1.217 56.780 58.000 -0.005 0.000 0.957 181 F CB 1.016 40.010 39.000 -0.009 0.000 1.365 181 F HN 0.540 nan 8.300 nan 0.000 0.475 182 c N 1.763 120.446 118.600 0.138 0.000 2.507 182 c HA 1.001 5.568 4.570 -0.006 0.000 0.319 182 c C -0.097 174.047 174.090 0.089 0.000 1.208 182 c CA -0.356 55.977 56.329 0.007 0.000 1.619 182 c CB 0.561 43.026 42.510 -0.073 0.000 2.230 182 c HN 1.134 nan 8.230 nan 0.000 0.492 183 A N 1.646 124.517 122.820 0.084 0.000 2.572 183 A HA 1.026 5.343 4.320 -0.006 0.000 0.295 183 A C -0.123 177.564 177.584 0.172 0.000 1.072 183 A CA 0.377 52.440 52.037 0.043 0.000 0.691 183 A CB 1.383 20.278 19.000 -0.175 0.000 1.291 183 A HN 2.356 nan 8.150 nan 0.000 0.404 184 G N -0.389 108.497 108.800 0.144 0.000 2.240 184 G HA2 0.381 4.337 3.960 -0.006 0.000 0.199 184 G HA3 0.381 4.337 3.960 -0.006 0.000 0.199 184 G C 1.039 176.092 174.900 0.256 0.000 1.342 184 G CA 0.772 45.998 45.100 0.210 0.000 1.145 184 G HN 2.187 nan 8.290 nan 0.000 0.477 185 T N -0.457 114.080 114.554 -0.029 0.000 2.771 185 T HA -0.304 4.042 4.350 -0.006 0.000 0.262 185 T C 1.324 176.021 174.700 -0.005 0.000 1.027 185 T CA 2.461 64.547 62.100 -0.024 0.000 1.159 185 T CB -0.556 68.308 68.868 -0.007 0.000 0.844 185 T HN 0.831 nan 8.240 nan 0.000 0.478 186 K N 1.450 121.858 120.400 0.012 0.000 2.561 186 K HA -0.078 4.239 4.320 -0.006 0.000 0.280 186 K C 0.251 176.861 176.600 0.016 0.000 0.975 186 K CA 0.109 56.407 56.287 0.019 0.000 1.024 186 K CB 0.274 32.791 32.500 0.028 0.000 0.883 186 K HN 0.232 nan 8.250 nan 0.000 0.496 187 Q N 3.574 123.386 119.800 0.020 0.000 3.179 187 Q HA 0.071 4.408 4.340 -0.006 0.000 0.328 187 Q C -0.944 175.064 176.000 0.014 0.000 1.336 187 Q CA 0.663 56.479 55.803 0.023 0.000 0.939 187 Q CB -0.049 28.713 28.738 0.040 0.000 1.658 187 Q HN 0.476 nan 8.270 nan 0.000 0.486 188 E N 0.583 120.792 120.200 0.015 0.000 2.275 188 E HA 0.466 4.813 4.350 -0.006 0.000 0.270 188 E C -1.348 175.267 176.600 0.026 0.000 0.882 188 E CA -0.488 55.919 56.400 0.011 0.000 0.758 188 E CB 1.755 31.465 29.700 0.016 0.000 1.195 188 E HN 0.020 nan 8.360 nan 0.000 0.419 189 D N 0.548 120.961 120.400 0.022 0.000 2.798 189 D HA 0.371 5.007 4.640 -0.006 0.000 0.265 189 D C -1.377 174.945 176.300 0.037 0.000 1.223 189 D CA -0.341 53.685 54.000 0.044 0.000 0.743 189 D CB 1.398 42.215 40.800 0.028 0.000 1.276 189 D HN 0.454 nan 8.370 nan 0.000 0.421 190 A N 0.185 123.042 122.820 0.062 0.000 2.310 190 A HA 0.655 4.972 4.320 -0.006 0.000 0.260 190 A C 0.297 177.885 177.584 0.007 0.000 1.112 190 A CA 0.125 52.186 52.037 0.041 0.000 0.804 190 A CB 0.404 19.429 19.000 0.042 0.000 1.081 190 A HN 0.759 nan 8.150 nan 0.000 0.499 191 c N -1.636 116.971 118.600 0.011 0.000 3.293 191 c HA 0.525 5.091 4.570 -0.006 0.000 0.362 191 c C -0.310 173.805 174.090 0.041 0.000 1.539 191 c CA -0.484 55.855 56.329 0.018 0.000 1.201 191 c CB 0.634 43.154 42.510 0.015 0.000 1.770 191 c HN 1.065 nan 8.230 nan 0.000 0.440 192 Q N 0.477 120.310 119.800 0.056 0.000 2.315 192 Q HA 0.394 4.731 4.340 -0.006 0.000 0.289 192 Q C 1.124 177.179 176.000 0.091 0.000 1.044 192 Q CA 1.855 57.708 55.803 0.083 0.000 0.920 192 Q CB 0.353 29.139 28.738 0.080 0.000 1.214 192 Q HN 1.758 nan 8.270 nan 0.000 0.392 193 G N 3.741 112.609 108.800 0.112 0.000 2.258 193 G HA2 -0.236 3.720 3.960 -0.006 0.000 0.233 193 G HA3 -0.236 3.720 3.960 -0.006 0.000 0.233 193 G C 0.437 175.387 174.900 0.084 0.000 1.006 193 G CA 0.265 45.428 45.100 0.105 0.000 0.620 193 G HN 0.759 nan 8.290 nan 0.000 0.511 194 D N 1.282 121.729 120.400 0.078 0.000 2.347 194 D HA 0.161 4.797 4.640 -0.006 0.000 0.213 194 D C 1.405 177.741 176.300 0.061 0.000 0.985 194 D CA 0.858 54.898 54.000 0.066 0.000 0.879 194 D CB -0.002 40.830 40.800 0.053 0.000 0.919 194 D HN 0.434 nan 8.370 nan 0.000 0.526 195 S N -0.395 115.353 115.700 0.079 0.000 2.558 195 S HA 0.276 4.743 4.470 -0.006 0.000 0.293 195 S C 1.613 176.212 174.600 -0.001 0.000 1.292 195 S CA 0.639 58.900 58.200 0.101 0.000 1.063 195 S CB 0.960 64.308 63.200 0.246 0.000 0.831 195 S HN 0.455 nan 8.310 nan 0.000 0.499 196 G N 1.969 110.768 108.800 -0.001 0.000 2.253 196 G HA2 -0.196 3.761 3.960 -0.006 0.000 0.251 196 G HA3 -0.196 3.761 3.960 -0.006 0.000 0.251 196 G C 0.455 175.374 174.900 0.031 0.000 0.998 196 G CA 0.004 45.079 45.100 -0.042 0.000 0.621 196 G HN 1.152 nan 8.290 nan 0.000 0.524 197 G N 0.534 109.373 108.800 0.065 0.000 2.621 197 G HA2 0.578 4.534 3.960 -0.006 0.000 0.271 197 G HA3 0.578 4.534 3.960 -0.006 0.000 0.271 197 G C -2.221 172.786 174.900 0.178 0.000 1.236 197 G CA -0.397 44.772 45.100 0.114 0.000 0.958 197 G HN 0.293 nan 8.290 nan 0.000 0.512 198 P HA 0.142 nan 4.420 nan 0.000 0.280 198 P C -0.744 176.718 177.300 0.271 0.000 1.244 198 P CA -0.033 63.209 63.100 0.237 0.000 0.784 198 P CB 0.872 32.738 31.700 0.276 0.000 0.913 199 H N 3.288 122.469 119.070 0.186 0.000 2.587 199 H HA 0.458 5.011 4.556 -0.006 0.000 0.325 199 H C -1.123 174.265 175.328 0.099 0.000 1.012 199 H CA -0.698 55.425 56.048 0.125 0.000 1.213 199 H CB 1.068 30.882 29.762 0.087 0.000 1.431 199 H HN 0.206 nan 8.280 nan 0.000 0.492 200 V N 2.803 122.663 119.914 -0.089 0.000 2.864 200 V HA 0.682 4.798 4.120 -0.006 0.000 0.314 200 V C -0.409 175.665 176.094 -0.034 0.000 1.073 200 V CA -0.688 61.601 62.300 -0.018 0.000 0.956 200 V CB 1.941 33.677 31.823 -0.146 0.000 1.023 200 V HN 0.732 nan 8.190 nan 0.000 0.435 201 T N 3.362 117.969 114.554 0.090 0.000 2.824 201 T HA 0.519 4.865 4.350 -0.006 0.000 0.282 201 T C -0.381 174.367 174.700 0.081 0.000 0.993 201 T CA -0.456 61.703 62.100 0.098 0.000 0.967 201 T CB 1.387 70.362 68.868 0.178 0.000 0.960 201 T HN 0.960 nan 8.240 nan 0.000 0.441 202 R N 2.703 123.157 120.500 -0.077 0.000 2.308 202 R HA 0.534 4.870 4.340 -0.006 0.000 0.305 202 R C -1.474 174.852 176.300 0.043 0.000 1.053 202 R CA -0.418 55.488 56.100 -0.323 0.000 0.957 202 R CB 0.404 30.353 30.300 -0.585 0.000 1.022 202 R HN 0.567 nan 8.270 nan 0.000 0.461 203 F N 4.473 124.427 119.950 0.006 0.000 2.579 203 F HA 0.268 4.792 4.527 -0.006 0.000 0.325 203 F C -0.575 175.297 175.800 0.121 0.000 1.162 203 F CA -0.725 57.351 58.000 0.126 0.000 0.946 203 F CB 1.207 40.384 39.000 0.296 0.000 1.211 203 F HN 0.689 nan 8.300 nan 0.000 0.447 204 K N 5.981 126.086 120.400 -0.492 0.000 3.490 204 K HA -0.260 4.056 4.320 -0.006 0.000 0.273 204 K C -0.314 176.226 176.600 -0.100 0.000 0.916 204 K CA 1.164 57.265 56.287 -0.310 0.000 0.718 204 K CB -1.058 31.251 32.500 -0.318 0.000 1.477 204 K HN 0.873 nan 8.250 nan 0.000 0.452 205 D N -1.919 118.414 120.400 -0.112 0.000 3.039 205 D HA -0.150 4.486 4.640 -0.006 0.000 0.222 205 D C -0.390 175.910 176.300 -0.000 0.000 1.179 205 D CA 1.927 55.903 54.000 -0.041 0.000 0.880 205 D CB -0.946 39.871 40.800 0.029 0.000 1.115 205 D HN 0.485 nan 8.370 nan 0.000 0.416 206 T N 0.368 114.883 114.554 -0.064 0.000 2.807 206 T HA 0.458 4.804 4.350 -0.006 0.000 0.279 206 T C -0.269 174.223 174.700 -0.347 0.000 0.993 206 T CA -0.460 61.564 62.100 -0.126 0.000 0.970 206 T CB 1.174 69.964 68.868 -0.130 0.000 0.950 206 T HN -0.102 nan 8.240 nan 0.000 0.441 207 Y N 2.180 122.244 120.300 -0.394 0.000 2.335 207 Y HA 0.542 5.088 4.550 -0.006 0.000 0.339 207 Y C -0.340 175.137 175.900 -0.705 0.000 0.987 207 Y CA -1.078 56.749 58.100 -0.456 0.000 1.140 207 Y CB 0.534 38.596 38.460 -0.663 0.000 1.173 207 Y HN 0.538 nan 8.280 nan 0.000 0.486 208 F N 1.698 121.600 119.950 -0.079 0.000 2.469 208 F HA 0.477 5.000 4.527 -0.006 0.000 0.332 208 F C -0.191 175.577 175.800 -0.054 0.000 1.103 208 F CA -1.385 56.590 58.000 -0.041 0.000 0.979 208 F CB 1.165 40.210 39.000 0.074 0.000 1.137 208 F HN 0.050 nan 8.300 nan 0.000 0.463 209 V N 2.331 122.317 119.914 0.121 0.000 2.485 209 V HA 0.068 4.184 4.120 -0.006 0.000 0.287 209 V C 0.694 176.916 176.094 0.212 0.000 1.022 209 V CA 0.761 63.135 62.300 0.124 0.000 1.067 209 V CB 0.238 32.136 31.823 0.125 0.000 0.967 209 V HN 1.050 nan 8.190 nan 0.000 0.479 210 T N 0.588 115.307 114.554 0.275 0.000 2.958 210 T HA 0.466 4.812 4.350 -0.006 0.000 0.256 210 T C 0.603 175.520 174.700 0.360 0.000 0.983 210 T CA 0.400 62.664 62.100 0.273 0.000 0.924 210 T CB 0.816 69.853 68.868 0.281 0.000 1.136 210 T HN 0.979 nan 8.240 nan 0.000 0.506 211 G N 0.545 109.609 108.800 0.439 0.000 2.660 211 G HA2 0.661 4.618 3.960 -0.006 0.000 0.290 211 G HA3 0.661 4.618 3.960 -0.006 0.000 0.290 211 G C -2.059 173.064 174.900 0.372 0.000 1.432 211 G CA -0.960 44.405 45.100 0.441 0.000 0.807 211 G HN 0.313 nan 8.290 nan 0.000 0.485 212 I N 0.737 121.491 120.570 0.307 0.000 2.466 212 I HA 0.282 4.448 4.170 -0.006 0.000 0.289 212 I C 0.041 176.268 176.117 0.183 0.000 1.026 212 I CA -1.111 60.328 61.300 0.230 0.000 1.078 212 I CB 2.295 40.382 38.000 0.144 0.000 1.249 212 I HN 0.170 nan 8.210 nan 0.000 0.429 213 V N 5.046 125.047 119.914 0.146 0.000 2.509 213 V HA -0.033 4.083 4.120 -0.006 0.000 0.297 213 V C 0.878 176.946 176.094 -0.043 0.000 1.014 213 V CA 0.767 63.000 62.300 -0.112 0.000 1.127 213 V CB 0.851 32.661 31.823 -0.022 0.000 0.925 213 V HN 0.980 nan 8.190 nan 0.000 0.480 214 S N 5.021 120.626 115.700 -0.158 0.000 3.066 214 S HA 0.339 4.805 4.470 -0.006 0.000 0.235 214 S C -0.005 174.769 174.600 0.291 0.000 0.995 214 S CA 0.023 58.327 58.200 0.174 0.000 0.835 214 S CB 0.501 63.813 63.200 0.187 0.000 0.814 214 S HN 0.882 nan 8.310 nan 0.000 0.594 215 W N -0.211 121.003 121.300 -0.144 0.000 2.959 215 W HA 0.635 5.296 4.660 0.002 0.000 0.358 215 W C -0.722 175.666 176.519 -0.218 0.000 1.228 215 W CA -0.611 56.609 57.345 -0.207 0.000 1.183 215 W CB 0.408 29.651 29.460 -0.360 0.000 1.467 215 W HN 0.509 nan 8.180 nan 0.000 0.578 216 G N 0.431 109.312 108.800 0.135 0.000 2.616 216 G HA2 0.426 4.382 3.960 -0.006 0.000 0.294 216 G HA3 0.426 4.382 3.960 -0.006 0.000 0.294 216 G C -1.697 173.293 174.900 0.150 0.000 1.489 216 G CA -0.877 44.238 45.100 0.025 0.000 0.836 216 G HN 0.484 nan 8.290 nan 0.000 0.527 220 c N 0.089 118.703 118.600 0.024 0.000 2.397 220 c HA 0.746 5.313 4.570 -0.006 0.000 0.325 220 c C 1.070 175.168 174.090 0.014 0.000 1.201 220 c CA 0.582 56.921 56.329 0.016 0.000 1.377 220 c CB 0.051 42.575 42.510 0.023 0.000 2.038 220 c HN 2.473 nan 8.230 nan 0.000 0.457 221 A N 2.646 125.467 122.820 0.001 0.000 2.860 221 A HA -0.219 4.098 4.320 -0.006 0.000 0.267 221 A C 1.279 178.852 177.584 -0.018 0.000 1.421 221 A CA 1.573 53.607 52.037 -0.004 0.000 0.831 221 A CB -1.586 17.420 19.000 0.010 0.000 1.041 221 A HN 0.947 nan 8.150 nan 0.000 0.623 222 R N -0.696 119.787 120.500 -0.029 0.000 0.820 222 R HA 0.279 4.615 4.340 -0.006 0.000 0.062 222 R C 2.072 178.325 176.300 -0.079 0.000 0.487 222 R CA 0.524 56.602 56.100 -0.037 0.000 2.109 222 R CB -0.717 29.568 30.300 -0.025 0.000 0.493 222 R HN 1.378 nan 8.270 nan 0.000 0.791 223 G N 1.573 110.259 108.800 -0.189 0.000 2.400 223 G HA2 -0.308 3.649 3.960 -0.006 0.000 0.332 223 G HA3 -0.308 3.649 3.960 -0.006 0.000 0.332 223 G C -0.118 174.563 174.900 -0.364 0.000 0.964 223 G CA 1.294 46.254 45.100 -0.233 0.000 0.703 223 G HN 0.153 nan 8.290 nan 0.000 0.528 224 K N -0.813 119.335 120.400 -0.420 0.000 2.259 224 K HA 0.637 4.953 4.320 -0.006 0.000 0.252 224 K C -0.747 175.549 176.600 -0.507 0.000 0.936 224 K CA -0.748 55.326 56.287 -0.355 0.000 0.810 224 K CB 1.676 34.103 32.500 -0.122 0.000 1.143 224 K HN 0.168 nan 8.250 nan 0.000 0.427 225 Y N -1.120 119.167 120.300 -0.022 0.000 2.659 225 Y HA 0.531 5.077 4.550 -0.007 0.000 0.333 225 Y C 1.106 176.944 175.900 -0.103 0.000 1.064 225 Y CA -1.108 56.972 58.100 -0.034 0.000 1.141 225 Y CB 1.163 39.611 38.460 -0.019 0.000 1.316 225 Y HN 0.661 nan 8.280 nan 0.000 0.509 226 G N 1.228 110.098 108.800 0.116 0.000 2.415 226 G HA2 0.511 4.467 3.960 -0.006 0.000 0.269 226 G HA3 0.511 4.467 3.960 -0.006 0.000 0.269 226 G C -0.958 173.767 174.900 -0.292 0.000 1.209 226 G CA -0.412 44.629 45.100 -0.099 0.000 0.835 226 G HN 0.331 nan 8.290 nan 0.000 0.534 227 I N 1.492 121.621 120.570 -0.734 0.000 2.378 227 I HA 0.363 4.529 4.170 -0.006 0.000 0.291 227 I C -0.973 174.592 176.117 -0.921 0.000 0.992 227 I CA -1.245 59.516 61.300 -0.898 0.000 1.154 227 I CB 0.954 37.918 38.000 -1.727 0.000 1.315 227 I HN 0.342 nan 8.210 nan 0.000 0.448 228 Y N 2.741 122.617 120.300 -0.706 0.000 2.485 228 Y HA 0.384 4.931 4.550 -0.005 0.000 0.345 228 Y C 0.871 176.497 175.900 -0.457 0.000 0.998 228 Y CA -0.795 56.911 58.100 -0.657 0.000 1.059 228 Y CB 1.766 39.482 38.460 -1.239 0.000 1.234 228 Y HN 0.440 nan 8.280 nan 0.000 0.461 229 T N 2.675 117.223 114.554 -0.009 0.000 2.916 229 T HA 0.055 4.402 4.350 -0.006 0.000 0.303 229 T C 0.007 174.876 174.700 0.281 0.000 1.025 229 T CA -0.475 61.707 62.100 0.137 0.000 1.142 229 T CB 0.184 69.128 68.868 0.127 0.000 0.947 229 T HN 0.392 nan 8.240 nan 0.000 0.544 230 K N 3.666 124.292 120.400 0.376 0.000 2.220 230 K HA 0.216 4.532 4.320 -0.006 0.000 0.283 230 K C 0.987 177.806 176.600 0.365 0.000 1.098 230 K CA -0.347 56.205 56.287 0.443 0.000 0.928 230 K CB -0.012 32.663 32.500 0.291 0.000 1.214 230 K HN 0.376 nan 8.250 nan 0.000 0.442 231 V N 2.993 123.125 119.914 0.364 0.000 2.469 231 V HA -0.272 3.844 4.120 -0.006 0.000 0.251 231 V C 2.249 178.483 176.094 0.232 0.000 1.064 231 V CA 2.387 64.892 62.300 0.342 0.000 1.066 231 V CB -0.749 31.248 31.823 0.290 0.000 0.667 231 V HN 0.962 nan 8.190 nan 0.000 0.461 232 T N -1.152 113.465 114.554 0.105 0.000 2.881 232 T HA -0.139 4.207 4.350 -0.006 0.000 0.270 232 T C 1.792 176.460 174.700 -0.052 0.000 1.068 232 T CA 1.318 63.429 62.100 0.018 0.000 1.131 232 T CB -0.427 68.405 68.868 -0.061 0.000 0.871 232 T HN 0.492 nan 8.240 nan 0.000 0.479 233 A N 0.290 123.007 122.820 -0.173 0.000 2.119 233 A HA 0.341 4.657 4.320 -0.006 0.000 0.217 233 A C 1.258 178.431 177.584 -0.686 0.000 1.153 233 A CA 0.401 52.135 52.037 -0.505 0.000 0.692 233 A CB -0.622 17.897 19.000 -0.802 0.000 0.799 233 A HN 0.579 nan 8.150 nan 0.000 0.458 234 F N -1.475 118.547 119.950 0.121 0.000 2.735 234 F HA 0.341 4.864 4.527 -0.006 0.000 0.308 234 F C 1.210 177.194 175.800 0.307 0.000 1.112 234 F CA -0.553 57.586 58.000 0.232 0.000 1.235 234 F CB -0.134 38.975 39.000 0.182 0.000 1.027 234 F HN 0.014 nan 8.300 nan 0.000 0.528 235 L N 0.021 121.421 121.223 0.295 0.000 2.046 235 L HA -0.215 4.122 4.340 -0.006 0.000 0.208 235 L C 2.321 179.323 176.870 0.219 0.000 1.077 235 L CA 1.630 56.612 54.840 0.238 0.000 0.747 235 L CB -0.376 41.771 42.059 0.146 0.000 0.896 235 L HN 0.120 nan 8.230 nan 0.000 0.432 236 K N -1.178 119.348 120.400 0.210 0.000 2.057 236 K HA -0.235 4.081 4.320 -0.006 0.000 0.206 236 K C 1.904 178.635 176.600 0.217 0.000 1.050 236 K CA 1.741 58.131 56.287 0.172 0.000 0.935 236 K CB -0.328 32.261 32.500 0.150 0.000 0.715 236 K HN 0.276 nan 8.250 nan 0.000 0.439 237 W N 1.981 123.388 121.300 0.178 0.000 2.335 237 W HA -0.185 4.472 4.660 -0.005 0.000 0.311 237 W C 1.589 178.193 176.519 0.142 0.000 1.213 237 W CA 1.510 58.978 57.345 0.205 0.000 1.274 237 W CB -0.224 29.478 29.460 0.404 0.000 1.148 237 W HN -0.077 nan 8.180 nan 0.000 0.498 238 I N 0.135 120.923 120.570 0.362 0.000 2.163 238 I HA -0.348 3.818 4.170 -0.006 0.000 0.243 238 I C 2.444 178.490 176.117 -0.119 0.000 1.085 238 I CA 1.915 63.278 61.300 0.104 0.000 1.347 238 I CB -0.828 37.324 38.000 0.255 0.000 1.044 238 I HN 0.031 nan 8.210 nan 0.000 0.408 239 D N 0.902 121.281 120.400 -0.034 0.000 2.106 239 D HA -0.201 4.435 4.640 -0.006 0.000 0.191 239 D C 2.360 178.571 176.300 -0.149 0.000 0.997 239 D CA 1.551 55.508 54.000 -0.070 0.000 0.834 239 D CB -0.005 40.794 40.800 -0.002 0.000 0.956 239 D HN 0.269 nan 8.370 nan 0.000 0.448 240 R N 0.249 120.656 120.500 -0.156 0.000 2.083 240 R HA -0.091 4.246 4.340 -0.006 0.000 0.237 240 R C 2.582 178.699 176.300 -0.304 0.000 1.137 240 R CA 1.362 57.342 56.100 -0.199 0.000 0.951 240 R CB -0.262 29.928 30.300 -0.183 0.000 0.851 240 R HN 0.064 nan 8.270 nan 0.000 0.434 241 S N 0.687 116.095 115.700 -0.488 0.000 2.419 241 S HA -0.115 4.351 4.470 -0.006 0.000 0.235 241 S C 1.791 176.138 174.600 -0.422 0.000 1.019 241 S CA 1.276 59.161 58.200 -0.525 0.000 0.982 241 S CB -0.040 62.663 63.200 -0.829 0.000 0.789 241 S HN 0.293 nan 8.310 nan 0.000 0.490 242 M N 0.281 119.565 119.600 -0.526 0.000 2.541 242 M HA 0.133 4.610 4.480 -0.006 0.000 0.252 242 M C 1.546 177.633 176.300 -0.354 0.000 1.125 242 M CA 0.547 55.334 55.300 -0.855 0.000 1.091 242 M CB 0.049 32.149 32.600 -0.834 0.000 1.420 242 M HN -0.010 nan 8.290 nan 0.000 0.486 243 K N 0.528 120.803 120.400 -0.208 0.000 2.366 243 K HA 0.131 4.448 4.320 -0.006 0.000 0.198 243 K C 0.966 177.532 176.600 -0.056 0.000 1.044 243 K CA 1.096 57.324 56.287 -0.099 0.000 0.973 243 K CB -0.083 32.365 32.500 -0.087 0.000 0.767 243 K HN 0.476 nan 8.250 nan 0.000 0.475 244 T N 0.000 114.520 114.554 -0.057 0.000 3.816 244 T HA 0.000 4.346 4.350 -0.006 0.000 0.228 244 T CA 0.000 62.086 62.100 -0.023 0.000 1.349 244 T CB 0.000 68.843 68.868 -0.042 0.000 0.612 244 T HN 0.000 nan 8.240 nan 0.000 0.658