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 1fax_1_A DATA FIRST_RESID 16 DATA SEQUENCE IVGGQEcKDG EcPWQALLIN EENEGFcGGT ILSEFYILTA AHcLYAKRFK DATA SEQUENCE VRVGDRNTAA EEGGEAVHEV EVVIKHNRFT KETYDFDIAV LRLKTPITFR DATA SEQUENCE MNVAPACLER DWAESMTQKT GIVSGFGRTH XEKGRQSTRL KMLEVPYVDR DATA SEQUENCE NScKLSSSFI ITQNMFcAGT KQEDAcQGDS GGPHVTRFKD TYFVTGIVSW DATA SEQUENCE GEGXcARGKY GIYTKVTAFL KWIDRSMKTR 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 0.000 176.084 176.117 -0.055 0.000 1.063 16 I CA 0.000 61.284 61.300 -0.027 0.000 1.566 16 I CB 0.000 37.976 38.000 -0.039 0.000 1.214 17 V N 3.933 123.826 119.914 -0.035 0.000 2.427 17 V HA 0.132 nan 4.120 nan 0.000 0.268 17 V C 0.381 176.445 176.094 -0.050 0.000 1.046 17 V CA -0.954 61.306 62.300 -0.067 0.000 0.970 17 V CB -0.799 31.029 31.823 0.007 0.000 1.001 17 V HN 0.865 9.054 8.190 -0.002 0.000 0.476 18 G N 7.598 116.338 108.800 -0.100 0.000 2.351 18 G HA2 -0.386 nan 3.960 nan 0.000 0.297 18 G HA3 -0.386 nan 3.960 nan 0.000 0.297 18 G C -0.871 174.011 174.900 -0.030 0.000 1.054 18 G CA 0.316 45.387 45.100 -0.049 0.000 1.123 18 G HN 0.321 8.495 8.290 -0.192 0.000 0.512 19 G N -2.094 106.678 108.800 -0.046 0.000 2.606 19 G HA2 0.455 nan 3.960 nan 0.000 0.262 19 G HA3 0.455 nan 3.960 nan 0.000 0.262 19 G C -1.662 173.217 174.900 -0.034 0.000 1.394 19 G CA -0.952 44.127 45.100 -0.035 0.000 1.044 19 G HN -0.314 7.935 8.290 -0.069 0.000 0.553 20 Q N -2.425 117.353 119.800 -0.036 0.000 2.399 20 Q HA 0.292 nan 4.340 nan 0.000 0.276 20 Q C -1.206 174.760 176.000 -0.055 0.000 1.098 20 Q CA -1.494 54.288 55.803 -0.036 0.000 0.827 20 Q CB 4.298 33.022 28.738 -0.022 0.000 1.386 20 Q HN 0.403 8.650 8.270 -0.039 0.000 0.443 21 E N 0.728 120.894 120.200 -0.056 0.000 2.301 21 E HA 0.369 nan 4.350 nan 0.000 0.275 21 E C -0.248 176.299 176.600 -0.089 0.000 1.030 21 E CA -0.535 55.819 56.400 -0.077 0.000 0.852 21 E CB 1.362 31.025 29.700 -0.063 0.000 1.060 21 E HN 0.267 8.600 8.360 -0.044 0.000 0.401 22 c N 6.821 125.346 118.600 -0.125 0.000 2.667 22 c HA -0.133 nan 4.570 nan 0.000 0.385 22 c C -0.077 173.940 174.090 -0.122 0.000 1.299 22 c CA 0.366 56.606 56.329 -0.148 0.000 1.554 22 c CB -2.703 39.682 42.510 -0.207 0.000 2.275 22 c HN 0.468 8.610 8.230 -0.146 0.000 0.588 23 K N 5.451 125.791 120.400 -0.100 0.000 2.332 23 K HA -0.046 nan 4.320 nan 0.000 0.246 23 K C -0.350 176.194 176.600 -0.092 0.000 1.066 23 K CA -1.839 54.400 56.287 -0.079 0.000 0.898 23 K CB 0.300 32.765 32.500 -0.058 0.000 1.192 23 K HN -0.256 8.225 8.250 -0.094 -0.288 0.509 24 D N -0.618 119.739 120.400 -0.071 0.000 2.412 24 D HA -0.283 nan 4.640 nan 0.000 0.257 24 D C 0.780 177.024 176.300 -0.093 0.000 1.217 24 D CA 2.214 56.171 54.000 -0.072 0.000 0.897 24 D CB -0.281 40.490 40.800 -0.048 0.000 1.132 24 D HN -0.340 7.997 8.370 -0.056 0.000 0.493 25 G N 6.569 115.296 108.800 -0.122 0.000 2.184 25 G HA2 -0.431 nan 3.960 nan 0.000 0.264 25 G HA3 -0.431 nan 3.960 nan 0.000 0.264 25 G C 0.216 174.971 174.900 -0.241 0.000 0.975 25 G CA 0.288 45.294 45.100 -0.157 0.000 0.642 25 G HN 0.617 9.119 8.290 -0.120 -0.285 0.536 26 E N -0.211 119.842 120.200 -0.244 0.000 2.208 26 E HA -0.034 nan 4.350 nan 0.000 0.193 26 E C -0.246 176.033 176.600 -0.536 0.000 0.988 26 E CA 1.887 58.112 56.400 -0.293 0.000 0.828 26 E CB 0.745 30.328 29.700 -0.195 0.000 0.763 26 E HN -0.041 8.038 8.360 -0.196 0.163 0.478 27 c N -1.035 117.193 118.600 -0.621 0.000 3.163 27 c HA 0.529 nan 4.570 nan 0.000 0.228 27 c C -1.894 171.521 174.090 -1.125 0.000 1.593 27 c CA -2.982 52.742 56.329 -1.008 0.000 1.489 27 c CB -1.357 40.799 42.510 -0.590 0.000 2.294 27 c HN 0.191 8.150 8.230 -0.451 0.000 0.508 28 P HA -0.078 nan 4.420 nan 0.000 0.234 28 P C 0.004 177.104 177.300 -0.332 0.000 1.167 28 P CA 1.798 64.563 63.100 -0.559 0.000 0.763 28 P CB 0.081 31.550 31.700 -0.385 0.000 0.835 29 W N -4.957 116.296 121.300 -0.079 0.000 3.290 29 W HA 0.269 nan 4.660 nan 0.000 0.287 29 W C -1.152 175.366 176.519 -0.002 0.000 1.288 29 W CA -2.791 54.528 57.345 -0.042 0.000 1.725 29 W CB -1.380 28.043 29.460 -0.062 0.000 1.103 29 W HN -0.657 6.449 8.180 -1.659 0.078 0.670 30 Q N 3.039 122.807 119.800 -0.054 0.000 2.263 30 Q HA -0.041 nan 4.340 nan 0.000 0.270 30 Q C -1.690 174.375 176.000 0.108 0.000 1.104 30 Q CA -0.020 55.815 55.803 0.054 0.000 0.909 30 Q CB -0.286 28.429 28.738 -0.038 0.000 1.214 30 Q HN -0.455 7.557 8.270 -0.335 0.057 0.400 31 A N 5.884 128.781 122.820 0.129 0.000 2.312 31 A HA 0.801 nan 4.320 nan 0.000 0.328 31 A C -2.211 175.421 177.584 0.081 0.000 1.158 31 A CA -1.992 50.104 52.037 0.099 0.000 0.821 31 A CB 2.155 21.206 19.000 0.083 0.000 1.170 31 A HN 0.719 8.954 8.150 0.142 0.000 0.490 32 L N 1.258 122.492 121.223 0.018 0.000 2.341 32 L HA 0.754 nan 4.340 nan 0.000 0.278 32 L C -2.074 174.699 176.870 -0.163 0.000 1.005 32 L CA -1.620 53.176 54.840 -0.073 0.000 0.818 32 L CB 3.639 45.575 42.059 -0.205 0.000 1.259 32 L HN 0.642 8.878 8.230 0.011 0.000 0.418 33 L N 6.295 127.323 121.223 -0.325 0.000 2.255 33 L HA 0.565 nan 4.340 nan 0.000 0.289 33 L C -1.096 175.477 176.870 -0.494 0.000 1.046 33 L CA -0.873 53.682 54.840 -0.476 0.000 0.816 33 L CB -0.133 41.366 42.059 -0.933 0.000 1.197 33 L HN 0.852 8.762 8.230 -0.360 0.104 0.427 34 I N -0.599 119.900 120.570 -0.118 0.000 2.359 34 I HA 0.632 nan 4.170 nan 0.000 0.294 34 I C -1.384 174.926 176.117 0.322 0.000 0.987 34 I CA -2.094 59.236 61.300 0.051 0.000 1.225 34 I CB 1.209 39.220 38.000 0.020 0.000 1.366 34 I HN 0.870 9.070 8.210 -0.017 0.000 0.466 35 N N 5.249 124.221 118.700 0.453 0.000 2.364 35 N HA 0.098 nan 4.740 nan 0.000 0.264 35 N C 1.440 177.073 175.510 0.205 0.000 1.263 35 N CA -0.889 52.401 53.050 0.399 0.000 0.959 35 N CB 0.363 39.015 38.487 0.274 0.000 1.204 35 N HN 0.472 9.002 8.380 0.430 0.108 0.550 36 E N -0.216 120.066 120.200 0.138 0.000 2.095 36 E HA -0.394 nan 4.350 nan 0.000 0.212 36 E C 1.510 178.148 176.600 0.062 0.000 1.044 36 E CA 3.263 59.709 56.400 0.077 0.000 0.857 36 E CB -0.093 29.636 29.700 0.047 0.000 0.764 36 E HN 0.011 8.457 8.360 0.143 0.000 0.462 37 E N -4.206 116.032 120.200 0.063 0.000 2.320 37 E HA 0.046 nan 4.350 nan 0.000 0.189 37 E C -0.629 175.998 176.600 0.046 0.000 1.100 37 E CA -0.540 55.887 56.400 0.045 0.000 1.009 37 E CB -0.473 29.252 29.700 0.040 0.000 1.145 37 E HN -0.562 8.075 8.360 0.077 -0.231 0.454 38 N N -2.775 115.958 118.700 0.056 0.000 2.800 38 N HA -0.364 nan 4.740 nan 0.000 0.250 38 N C -0.978 174.554 175.510 0.038 0.000 1.078 38 N CA 1.577 54.648 53.050 0.037 0.000 0.804 38 N CB -0.642 37.849 38.487 0.006 0.000 1.135 38 N HN 0.148 8.370 8.380 0.073 0.202 0.565 39 E N -0.228 120.021 120.200 0.081 0.000 2.129 39 E HA 0.027 nan 4.350 nan 0.000 0.283 39 E C -0.102 176.571 176.600 0.122 0.000 1.080 39 E CA -0.627 55.827 56.400 0.090 0.000 0.867 39 E CB 0.042 29.811 29.700 0.114 0.000 1.056 39 E HN -0.576 8.067 8.360 0.104 -0.221 0.404 40 G N 4.005 112.817 108.800 0.021 0.000 2.367 40 G HA2 -0.090 nan 3.960 nan 0.000 0.282 40 G HA3 -0.090 nan 3.960 nan 0.000 0.282 40 G C -0.517 174.394 174.900 0.019 0.000 1.140 40 G CA 0.337 45.402 45.100 -0.058 0.000 1.088 40 G HN 0.414 8.694 8.290 -0.018 0.000 0.431 41 F N 1.431 121.386 119.950 0.008 0.000 2.746 41 F HA 0.373 nan 4.527 nan 0.000 0.297 41 F C -1.067 174.747 175.800 0.024 0.000 1.113 41 F CA -0.972 57.043 58.000 0.026 0.000 1.367 41 F CB 0.735 39.751 39.000 0.026 0.000 1.111 41 F HN 0.129 8.179 8.300 -0.418 0.000 0.590 42 c N -2.289 116.045 118.600 -0.443 0.000 3.284 42 c HA 0.400 nan 4.570 nan 0.000 0.348 42 c C -1.574 172.374 174.090 -0.236 0.000 1.448 42 c CA -0.211 55.959 56.329 -0.266 0.000 1.223 42 c CB 4.128 46.447 42.510 -0.320 0.000 1.588 42 c HN -0.808 7.019 8.230 -0.672 0.000 0.451 43 G N -0.992 107.747 108.800 -0.102 0.000 2.932 43 G HA2 0.823 nan 3.960 nan 0.000 0.283 43 G HA3 0.823 nan 3.960 nan 0.000 0.283 43 G C -2.701 172.178 174.900 -0.035 0.000 1.336 43 G CA -1.679 43.405 45.100 -0.027 0.000 1.056 43 G HN 0.773 9.021 8.290 -0.070 0.000 0.522 44 G N -3.523 105.295 108.800 0.030 0.000 2.623 44 G HA2 0.643 nan 3.960 nan 0.000 0.290 44 G HA3 0.643 nan 3.960 nan 0.000 0.290 44 G C -2.653 172.316 174.900 0.115 0.000 1.437 44 G CA 0.129 45.260 45.100 0.052 0.000 0.798 44 G HN -0.351 7.978 8.290 0.064 0.000 0.488 45 T N 2.532 117.164 114.554 0.130 0.000 2.786 45 T HA 0.593 nan 4.350 nan 0.000 0.283 45 T C -0.118 174.681 174.700 0.166 0.000 0.992 45 T CA -0.768 61.435 62.100 0.171 0.000 0.954 45 T CB 1.049 70.000 68.868 0.137 0.000 0.934 45 T HN 0.609 8.807 8.240 0.111 0.108 0.440 46 I N 6.655 127.344 120.570 0.199 0.000 2.598 46 I HA -0.075 nan 4.170 nan 0.000 0.284 46 I C -0.113 176.103 176.117 0.166 0.000 1.140 46 I CA 1.657 63.070 61.300 0.189 0.000 1.420 46 I CB -0.442 37.689 38.000 0.218 0.000 1.387 46 I HN 0.409 8.766 8.210 0.245 0.000 0.553 47 L N 6.374 127.700 121.223 0.171 0.000 2.445 47 L HA 0.197 nan 4.340 nan 0.000 0.207 47 L C -0.043 176.931 176.870 0.174 0.000 1.053 47 L CA 0.719 55.645 54.840 0.143 0.000 0.841 47 L CB 1.021 43.165 42.059 0.141 0.000 1.074 47 L HN 0.549 8.895 8.230 0.193 0.000 0.479 48 S N -2.248 113.603 115.700 0.252 0.000 2.903 48 S HA 0.208 nan 4.470 nan 0.000 0.314 48 S C -0.707 174.061 174.600 0.279 0.000 1.177 48 S CA -1.047 57.331 58.200 0.297 0.000 0.859 48 S CB 1.873 65.265 63.200 0.320 0.000 1.265 48 S HN -0.588 7.879 8.310 0.262 0.000 0.584 49 E N -2.120 118.162 120.200 0.137 0.000 2.268 49 E HA -0.058 nan 4.350 nan 0.000 0.195 49 E C 0.174 176.454 176.600 -0.533 0.000 0.995 49 E CA 2.945 59.157 56.400 -0.312 0.000 0.836 49 E CB -0.026 29.365 29.700 -0.514 0.000 0.763 49 E HN 0.572 9.050 8.360 0.197 0.000 0.491 50 F N -3.734 116.190 119.950 -0.042 0.000 2.819 50 F HA 0.153 nan 4.527 nan 0.000 0.325 50 F C -0.847 174.749 175.800 -0.340 0.000 1.041 50 F CA 0.397 58.239 58.000 -0.263 0.000 1.184 50 F CB 3.244 41.975 39.000 -0.449 0.000 1.019 50 F HN -0.721 7.677 8.300 0.250 0.052 0.590 51 Y N -1.751 118.653 120.300 0.172 0.000 2.341 51 Y HA 0.472 nan 4.550 nan 0.000 0.337 51 Y C -1.343 174.614 175.900 0.094 0.000 1.014 51 Y CA -0.414 57.753 58.100 0.112 0.000 1.111 51 Y CB 1.410 39.919 38.460 0.080 0.000 1.194 51 Y HN -0.297 8.256 8.280 0.455 0.000 0.462 52 I N 2.455 123.142 120.570 0.194 0.000 2.404 52 I HA 0.573 nan 4.170 nan 0.000 0.293 52 I C -1.797 174.409 176.117 0.148 0.000 0.992 52 I CA -1.969 59.422 61.300 0.151 0.000 1.149 52 I CB 2.010 40.076 38.000 0.109 0.000 1.315 52 I HN 0.880 9.192 8.210 0.170 0.000 0.446 53 L N 8.282 129.587 121.223 0.137 0.000 2.292 53 L HA 0.653 nan 4.340 nan 0.000 0.284 53 L C -2.198 174.729 176.870 0.095 0.000 1.065 53 L CA -1.065 53.853 54.840 0.130 0.000 0.806 53 L CB 2.093 44.235 42.059 0.139 0.000 1.175 53 L HN 0.641 8.953 8.230 0.138 0.000 0.431 54 T N 7.368 121.966 114.554 0.073 0.000 2.671 54 T HA 0.430 nan 4.350 nan 0.000 0.300 54 T C -2.772 171.912 174.700 -0.026 0.000 1.238 54 T CA -1.547 60.559 62.100 0.010 0.000 1.020 54 T CB 3.335 72.172 68.868 -0.051 0.000 1.503 54 T HN 0.931 9.229 8.240 0.098 0.000 0.497 55 A N 0.125 122.876 122.820 -0.116 0.000 2.267 55 A HA 0.660 nan 4.320 nan 0.000 0.315 55 A C 0.362 177.711 177.584 -0.392 0.000 1.297 55 A CA -2.300 49.619 52.037 -0.197 0.000 0.865 55 A CB 0.960 19.884 19.000 -0.125 0.000 1.165 55 A HN 0.350 8.415 8.150 -0.143 0.000 0.513 56 A N 8.623 131.205 122.820 -0.395 0.000 1.913 56 A HA -0.513 nan 4.320 nan 0.000 0.236 56 A C 1.817 179.083 177.584 -0.530 0.000 1.760 56 A CA 3.244 54.976 52.037 -0.510 0.000 0.740 56 A CB -1.072 17.394 19.000 -0.891 0.000 0.847 56 A HN 1.075 9.020 8.150 -0.290 0.031 0.508 57 H N -3.822 114.804 119.070 -0.739 0.000 2.422 57 H HA -0.345 nan 4.556 nan 0.000 0.298 57 H C 2.199 177.622 175.328 0.158 0.000 1.098 57 H CA 2.968 58.925 56.048 -0.153 0.000 1.315 57 H CB -0.866 28.803 29.762 -0.154 0.000 1.382 57 H HN -0.139 7.870 8.280 -1.025 -0.344 0.523 58 c N 0.383 118.732 118.600 -0.418 0.000 2.403 58 c HA -0.335 nan 4.570 nan 0.000 0.282 58 c C 2.334 176.503 174.090 0.132 0.000 1.297 58 c CA 4.524 60.828 56.329 -0.040 0.000 1.785 58 c CB -1.979 40.457 42.510 -0.125 0.000 1.963 58 c HN 0.348 8.066 8.230 -0.802 0.030 0.507 59 L N -1.408 119.841 121.223 0.043 0.000 2.353 59 L HA -0.280 nan 4.340 nan 0.000 0.220 59 L C 0.931 177.808 176.870 0.012 0.000 1.133 59 L CA 1.803 56.675 54.840 0.053 0.000 0.798 59 L CB -0.603 41.470 42.059 0.023 0.000 0.922 59 L HN -0.352 7.826 8.230 -0.009 0.046 0.445 60 Y N -0.682 119.650 120.300 0.053 0.000 2.851 60 Y HA -0.171 nan 4.550 nan 0.000 0.369 60 Y C 0.349 176.211 175.900 -0.064 0.000 1.226 60 Y CA -0.596 57.530 58.100 0.043 0.000 1.949 60 Y CB -2.267 36.255 38.460 0.103 0.000 2.059 60 Y HN -0.301 8.055 8.280 0.392 0.160 0.420 61 A N 2.433 124.994 122.820 -0.432 0.000 2.573 61 A HA -0.299 nan 4.320 nan 0.000 0.229 61 A C -0.433 177.126 177.584 -0.042 0.000 1.216 61 A CA 0.950 52.832 52.037 -0.259 0.000 1.085 61 A CB 0.390 19.209 19.000 -0.302 0.000 0.956 61 A HN -0.074 7.923 8.150 -0.254 0.000 0.465 62 K N 0.799 121.188 120.400 -0.017 0.000 2.057 62 K HA -0.168 nan 4.320 nan 0.000 0.206 62 K C 0.589 177.170 176.600 -0.032 0.000 1.050 62 K CA 1.716 57.995 56.287 -0.014 0.000 0.935 62 K CB 0.628 33.118 32.500 -0.017 0.000 0.715 62 K HN 0.155 8.504 8.250 -0.024 -0.113 0.439 63 R N -4.007 116.482 120.500 -0.019 0.000 2.668 63 R HA 0.261 nan 4.340 nan 0.000 0.272 63 R C -2.367 173.966 176.300 0.055 0.000 1.019 63 R CA -0.634 55.389 56.100 -0.128 0.000 0.894 63 R CB 2.606 32.827 30.300 -0.131 0.000 1.228 63 R HN -0.493 8.052 8.270 0.017 -0.265 0.460 64 F N -2.933 117.084 119.950 0.111 0.000 2.715 64 F HA 0.862 nan 4.527 nan 0.000 0.318 64 F C -2.228 173.642 175.800 0.117 0.000 1.141 64 F CA -1.776 56.341 58.000 0.195 0.000 0.950 64 F CB 2.338 41.601 39.000 0.439 0.000 1.374 64 F HN 0.028 7.890 8.300 -0.731 0.000 0.477 65 K N -2.386 118.243 120.400 0.383 0.000 2.443 65 K HA 0.751 nan 4.320 nan 0.000 0.251 65 K C -1.693 175.039 176.600 0.219 0.000 0.972 65 K CA -1.477 54.949 56.287 0.231 0.000 0.833 65 K CB 4.716 37.281 32.500 0.108 0.000 1.317 65 K HN 0.511 9.012 8.250 0.417 0.000 0.441 66 V N 0.170 120.185 119.914 0.168 0.000 2.435 66 V HA 0.690 nan 4.120 nan 0.000 0.290 66 V C -1.559 174.582 176.094 0.078 0.000 1.030 66 V CA -1.467 60.898 62.300 0.109 0.000 0.881 66 V CB 1.119 33.018 31.823 0.126 0.000 0.983 66 V HN 0.584 8.873 8.190 0.164 0.000 0.445 67 R N 6.388 126.901 120.500 0.021 0.000 2.387 67 R HA 0.824 nan 4.340 nan 0.000 0.314 67 R C -1.888 174.428 176.300 0.026 0.000 0.958 67 R CA -1.152 54.950 56.100 0.002 0.000 0.846 67 R CB 2.680 32.941 30.300 -0.065 0.000 1.147 67 R HN 0.895 9.158 8.270 -0.012 0.000 0.447 68 V N 0.641 120.595 119.914 0.066 0.000 2.994 68 V HA 0.837 nan 4.120 nan 0.000 0.318 68 V C -0.514 175.611 176.094 0.051 0.000 1.085 68 V CA -3.302 59.045 62.300 0.080 0.000 0.998 68 V CB 2.261 34.161 31.823 0.129 0.000 1.063 68 V HN 0.651 8.887 8.190 0.077 0.000 0.447 69 G N -0.303 108.526 108.800 0.048 0.000 2.212 69 G HA2 -0.506 nan 3.960 nan 0.000 0.266 69 G HA3 -0.506 nan 3.960 nan 0.000 0.266 69 G C -1.730 173.183 174.900 0.022 0.000 0.978 69 G CA 0.662 45.778 45.100 0.027 0.000 0.632 69 G HN 0.548 8.870 8.290 0.054 0.000 0.537 70 D N -0.877 119.541 120.400 0.030 0.000 2.317 70 D HA 0.062 nan 4.640 nan 0.000 0.252 70 D C -0.572 175.846 176.300 0.197 0.000 1.174 70 D CA -0.316 53.700 54.000 0.027 0.000 0.866 70 D CB 0.252 40.983 40.800 -0.115 0.000 1.127 70 D HN -0.549 7.776 8.370 0.037 0.068 0.467 71 R N 4.642 125.246 120.500 0.173 0.000 2.342 71 R HA 0.100 nan 4.340 nan 0.000 0.204 71 R C -1.461 175.003 176.300 0.274 0.000 0.882 71 R CA 0.141 56.367 56.100 0.209 0.000 1.041 71 R CB 1.883 32.217 30.300 0.057 0.000 1.188 71 R HN 0.302 8.623 8.270 0.085 0.000 0.598 72 N N -2.810 116.006 118.700 0.194 0.000 2.430 72 N HA 0.245 nan 4.740 nan 0.000 0.290 72 N C 0.119 175.668 175.510 0.064 0.000 1.063 72 N CA -0.605 52.544 53.050 0.166 0.000 0.883 72 N CB 2.079 40.613 38.487 0.077 0.000 1.465 72 N HN -0.746 7.833 8.380 0.114 -0.130 0.493 73 T N 4.946 119.525 114.554 0.043 0.000 2.803 73 T HA -0.192 nan 4.350 nan 0.000 0.269 73 T C 0.391 175.064 174.700 -0.046 0.000 1.052 73 T CA 3.304 65.346 62.100 -0.096 0.000 1.136 73 T CB 0.029 68.854 68.868 -0.073 0.000 0.864 73 T HN 0.640 8.867 8.240 0.175 0.118 0.467 74 A N 0.704 123.522 122.820 -0.003 0.000 1.840 74 A HA -0.142 nan 4.320 nan 0.000 0.214 74 A C -1.035 176.543 177.584 -0.009 0.000 1.198 74 A CA 1.883 53.918 52.037 -0.003 0.000 0.608 74 A CB 0.155 19.162 19.000 0.012 0.000 0.839 74 A HN 0.016 8.514 8.150 0.022 -0.335 0.443 75 A N -1.954 120.863 122.820 -0.005 0.000 2.306 75 A HA 0.207 nan 4.320 nan 0.000 0.330 75 A C -0.974 176.601 177.584 -0.015 0.000 1.146 75 A CA -1.340 50.692 52.037 -0.008 0.000 0.827 75 A CB 1.364 20.362 19.000 -0.003 0.000 1.178 75 A HN -0.597 7.554 8.150 0.002 0.000 0.490 76 E N 1.537 121.726 120.200 -0.018 0.000 2.028 76 E HA -0.037 nan 4.350 nan 0.000 0.275 76 E C -0.017 176.572 176.600 -0.017 0.000 1.171 76 E CA -0.500 55.887 56.400 -0.022 0.000 1.186 76 E CB -0.733 28.953 29.700 -0.024 0.000 1.256 76 E HN 0.488 8.839 8.360 -0.015 0.000 0.474 77 E N 4.760 124.952 120.200 -0.014 0.000 2.301 77 E HA -0.125 nan 4.350 nan 0.000 0.195 77 E C -0.031 176.561 176.600 -0.012 0.000 1.171 77 E CA -0.613 55.781 56.400 -0.010 0.000 1.142 77 E CB -1.664 28.032 29.700 -0.006 0.000 1.218 77 E HN -0.157 8.338 8.360 -0.014 -0.143 0.448 78 G N -0.787 108.003 108.800 -0.016 0.000 2.804 78 G HA2 -0.338 nan 3.960 nan 0.000 0.230 78 G HA3 -0.338 nan 3.960 nan 0.000 0.230 78 G C 0.655 175.546 174.900 -0.015 0.000 1.386 78 G CA -0.934 44.156 45.100 -0.017 0.000 0.875 78 G HN -0.470 7.720 8.290 -0.018 0.089 0.557 79 G N -2.761 106.031 108.800 -0.013 0.000 2.609 79 G HA2 -0.417 nan 3.960 nan 0.000 0.235 79 G HA3 -0.417 nan 3.960 nan 0.000 0.235 79 G C -0.386 174.510 174.900 -0.008 0.000 1.177 79 G CA 0.669 45.765 45.100 -0.007 0.000 0.707 79 G HN 0.193 8.475 8.290 -0.014 0.000 0.513 80 E N 3.479 123.668 120.200 -0.018 0.000 2.384 80 E HA -0.086 nan 4.350 nan 0.000 0.266 80 E C -1.492 175.082 176.600 -0.044 0.000 1.012 80 E CA 0.500 56.883 56.400 -0.028 0.000 0.901 80 E CB 0.286 29.961 29.700 -0.042 0.000 0.967 80 E HN -0.229 8.011 8.360 -0.020 0.108 0.435 81 A N 5.773 128.564 122.820 -0.048 0.000 2.402 81 A HA 0.415 nan 4.320 nan 0.000 0.291 81 A C -2.320 175.163 177.584 -0.168 0.000 1.051 81 A CA -0.505 51.462 52.037 -0.116 0.000 0.716 81 A CB 2.759 21.714 19.000 -0.076 0.000 1.223 81 A HN 0.835 8.973 8.150 -0.021 0.000 0.425 82 V N 4.144 123.911 119.914 -0.245 0.000 2.644 82 V HA 0.478 nan 4.120 nan 0.000 0.295 82 V C -0.377 175.465 176.094 -0.420 0.000 1.053 82 V CA -0.375 61.804 62.300 -0.201 0.000 0.987 82 V CB 0.601 32.354 31.823 -0.117 0.000 1.006 82 V HN 0.310 8.356 8.190 -0.241 0.000 0.472 83 H N 3.175 122.243 119.070 -0.003 0.000 2.806 83 H HA 0.461 nan 4.556 nan 0.000 0.367 83 H C -1.220 174.117 175.328 0.015 0.000 1.136 83 H CA -1.204 54.843 56.048 -0.003 0.000 1.178 83 H CB 4.083 33.838 29.762 -0.012 0.000 1.718 83 H HN 0.834 9.157 8.280 0.072 0.000 0.540 84 E N 1.364 121.636 120.200 0.119 0.000 2.343 84 E HA 0.267 nan 4.350 nan 0.000 0.269 84 E C -1.326 175.310 176.600 0.061 0.000 1.047 84 E CA -0.216 56.221 56.400 0.062 0.000 0.874 84 E CB 1.443 31.154 29.700 0.019 0.000 1.033 84 E HN 0.540 8.974 8.360 0.125 0.000 0.409 85 V N 2.652 122.579 119.914 0.022 0.000 2.583 85 V HA 0.001 nan 4.120 nan 0.000 0.287 85 V C -0.251 175.823 176.094 -0.033 0.000 1.051 85 V CA 0.435 62.743 62.300 0.014 0.000 1.010 85 V CB -0.423 31.414 31.823 0.025 0.000 0.988 85 V HN 0.603 8.783 8.190 -0.017 0.000 0.478 86 E N 7.666 127.847 120.200 -0.031 0.000 2.038 86 E HA 0.021 nan 4.350 nan 0.000 0.190 86 E C -0.219 176.349 176.600 -0.053 0.000 0.967 86 E CA 1.579 57.948 56.400 -0.051 0.000 0.816 86 E CB 1.815 31.470 29.700 -0.074 0.000 0.784 86 E HN 0.548 8.783 8.360 -0.026 0.110 0.456 87 V N 0.474 120.360 119.914 -0.046 0.000 2.656 87 V HA 0.229 nan 4.120 nan 0.000 0.307 87 V C -1.612 174.493 176.094 0.017 0.000 1.051 87 V CA -0.678 61.609 62.300 -0.023 0.000 0.893 87 V CB 2.683 34.490 31.823 -0.026 0.000 0.999 87 V HN -0.353 7.805 8.190 -0.054 0.000 0.426 88 V N 6.041 125.978 119.914 0.038 0.000 2.313 88 V HA 0.554 nan 4.120 nan 0.000 0.278 88 V C -0.419 175.729 176.094 0.090 0.000 1.017 88 V CA -1.041 61.315 62.300 0.093 0.000 0.823 88 V CB -0.305 31.593 31.823 0.125 0.000 1.010 88 V HN 0.329 8.530 8.190 0.019 0.000 0.443 89 I N 9.386 130.013 120.570 0.095 0.000 2.297 89 I HA 0.210 nan 4.170 nan 0.000 0.291 89 I C -1.540 174.700 176.117 0.206 0.000 1.033 89 I CA -0.547 60.810 61.300 0.096 0.000 1.253 89 I CB 0.908 38.901 38.000 -0.012 0.000 1.396 89 I HN 0.924 9.194 8.210 0.100 0.000 0.476 90 K N 7.200 127.752 120.400 0.254 0.000 2.156 90 K HA 0.306 nan 4.320 nan 0.000 0.254 90 K C -0.930 175.939 176.600 0.448 0.000 0.950 90 K CA -1.763 54.712 56.287 0.314 0.000 0.849 90 K CB 2.157 34.771 32.500 0.190 0.000 1.100 90 K HN 0.348 8.721 8.250 0.206 0.000 0.434 91 H N 6.282 125.505 119.070 0.255 0.000 3.215 91 H HA -0.034 nan 4.556 nan 0.000 0.253 91 H C 1.038 176.416 175.328 0.083 0.000 1.102 91 H CA -0.691 55.367 56.048 0.016 0.000 1.482 91 H CB 0.078 29.566 29.762 -0.456 0.000 1.542 91 H HN 0.216 8.690 8.280 0.322 0.000 0.498 92 N N 7.850 126.766 118.700 0.361 0.000 2.484 92 N HA -0.346 nan 4.740 nan 0.000 0.193 92 N C 0.633 176.214 175.510 0.119 0.000 1.033 92 N CA 2.446 55.630 53.050 0.224 0.000 0.906 92 N CB -0.565 38.032 38.487 0.183 0.000 0.947 92 N HN 0.189 8.791 8.380 0.370 0.000 0.448 93 R N -3.305 117.190 120.500 -0.009 0.000 2.397 93 R HA 0.136 nan 4.340 nan 0.000 0.241 93 R C -1.197 175.079 176.300 -0.039 0.000 0.914 93 R CA -1.678 54.281 56.100 -0.236 0.000 1.071 93 R CB 0.086 29.868 30.300 -0.863 0.000 1.116 93 R HN -0.799 7.396 8.270 0.037 0.097 0.524 94 F N 4.200 124.121 119.950 -0.049 0.000 2.495 94 F HA -0.163 nan 4.527 nan 0.000 0.370 94 F C -1.150 174.668 175.800 0.031 0.000 1.117 94 F CA 0.154 58.172 58.000 0.029 0.000 1.060 94 F CB -0.142 38.879 39.000 0.034 0.000 1.065 94 F HN -0.102 8.293 8.300 0.248 0.054 0.571 95 T N 11.021 125.384 114.554 -0.319 0.000 2.875 95 T HA 0.112 nan 4.350 nan 0.000 0.307 95 T C 0.314 174.596 174.700 -0.696 0.000 1.013 95 T CA -0.104 61.766 62.100 -0.384 0.000 0.970 95 T CB -0.648 68.151 68.868 -0.115 0.000 0.986 95 T HN 0.153 8.373 8.240 -0.033 0.000 0.536 96 K N 8.061 127.917 120.400 -0.906 0.000 2.173 96 K HA -0.401 nan 4.320 nan 0.000 0.207 96 K C 1.008 177.418 176.600 -0.316 0.000 1.046 96 K CA 2.944 58.756 56.287 -0.792 0.000 0.929 96 K CB 0.233 32.428 32.500 -0.509 0.000 0.720 96 K HN 0.033 7.810 8.250 -0.788 0.000 0.453 97 E N -2.792 117.249 120.200 -0.264 0.000 2.371 97 E HA -0.099 nan 4.350 nan 0.000 0.194 97 E C 0.253 176.703 176.600 -0.250 0.000 1.012 97 E CA 1.609 57.874 56.400 -0.224 0.000 0.860 97 E CB 0.241 29.840 29.700 -0.168 0.000 0.811 97 E HN -0.010 8.161 8.360 -0.274 0.025 0.502 98 T N -4.409 110.033 114.554 -0.187 0.000 3.034 98 T HA 0.066 nan 4.350 nan 0.000 0.248 98 T C 0.800 175.438 174.700 -0.104 0.000 1.040 98 T CA 0.121 62.127 62.100 -0.157 0.000 1.107 98 T CB 1.252 70.096 68.868 -0.040 0.000 0.932 98 T HN -0.226 7.795 8.240 -0.187 0.106 0.474 99 Y N -1.573 118.571 120.300 -0.261 0.000 4.569 99 Y HA -0.450 nan 4.550 nan 0.000 0.237 99 Y C -2.086 173.981 175.900 0.279 0.000 1.090 99 Y CA 0.366 58.482 58.100 0.027 0.000 2.052 99 Y CB -2.184 36.157 38.460 -0.199 0.000 1.621 99 Y HN 0.303 8.533 8.280 -0.083 0.000 0.682 100 D N -0.621 119.911 120.400 0.220 0.000 2.345 100 D HA -0.019 nan 4.640 nan 0.000 0.247 100 D C 0.210 176.675 176.300 0.276 0.000 1.108 100 D CA 0.113 54.195 54.000 0.135 0.000 0.894 100 D CB 0.788 41.598 40.800 0.016 0.000 1.203 100 D HN -0.955 7.428 8.370 0.094 0.044 0.430 101 F N -2.458 117.599 119.950 0.179 0.000 3.074 101 F HA -0.431 nan 4.527 nan 0.000 0.289 101 F C -0.966 174.791 175.800 -0.072 0.000 0.863 101 F CA 0.770 58.767 58.000 -0.005 0.000 1.121 101 F CB -1.350 37.443 39.000 -0.345 0.000 1.169 101 F HN 0.788 8.959 8.300 -0.216 0.000 0.570 102 D N 0.978 121.457 120.400 0.133 0.000 2.489 102 D HA 0.059 nan 4.640 nan 0.000 0.237 102 D C -1.589 174.575 176.300 -0.226 0.000 1.212 102 D CA 0.841 54.777 54.000 -0.108 0.000 1.058 102 D CB -0.441 40.411 40.800 0.085 0.000 1.098 102 D HN -0.251 8.216 8.370 0.201 0.024 0.509 103 I N 2.850 123.239 120.570 -0.302 0.000 2.743 103 I HA 0.690 nan 4.170 nan 0.000 0.292 103 I C -3.373 172.734 176.117 -0.017 0.000 1.343 103 I CA -0.871 60.278 61.300 -0.253 0.000 1.038 103 I CB 4.164 41.796 38.000 -0.614 0.000 1.311 103 I HN -0.094 7.918 8.210 -0.268 0.037 0.426 104 A N 5.873 128.804 122.820 0.185 0.000 2.574 104 A HA 0.827 nan 4.320 nan 0.000 0.297 104 A C -2.878 174.866 177.584 0.265 0.000 1.062 104 A CA -1.007 51.241 52.037 0.351 0.000 0.686 104 A CB 4.061 23.153 19.000 0.154 0.000 1.285 104 A HN 0.777 8.994 8.150 0.111 0.000 0.403 105 V N 1.131 121.170 119.914 0.209 0.000 2.417 105 V HA 0.715 nan 4.120 nan 0.000 0.291 105 V C -1.282 174.892 176.094 0.134 0.000 1.024 105 V CA -1.110 61.256 62.300 0.111 0.000 0.861 105 V CB 1.270 33.056 31.823 -0.061 0.000 0.985 105 V HN 0.862 9.191 8.190 0.232 0.000 0.436 106 L N 6.378 127.690 121.223 0.149 0.000 2.282 106 L HA 0.720 nan 4.340 nan 0.000 0.288 106 L C -1.525 175.385 176.870 0.067 0.000 1.033 106 L CA -1.084 53.836 54.840 0.133 0.000 0.807 106 L CB 1.576 43.735 42.059 0.167 0.000 1.209 106 L HN 0.978 9.299 8.230 0.152 0.000 0.423 107 R N 3.689 124.172 120.500 -0.029 0.000 2.229 107 R HA 0.543 nan 4.340 nan 0.000 0.332 107 R C -1.408 174.807 176.300 -0.141 0.000 0.989 107 R CA -1.362 54.574 56.100 -0.273 0.000 0.842 107 R CB 1.873 31.943 30.300 -0.383 0.000 1.119 107 R HN 0.801 9.076 8.270 0.009 0.000 0.456 108 L N 7.465 128.637 121.223 -0.085 0.000 2.418 108 L HA 0.135 nan 4.340 nan 0.000 0.265 108 L C 0.146 177.068 176.870 0.086 0.000 1.143 108 L CA 0.001 54.851 54.840 0.017 0.000 0.809 108 L CB 0.448 42.500 42.059 -0.012 0.000 1.124 108 L HN 0.704 8.747 8.230 -0.130 0.108 0.456 109 K N 0.937 121.382 120.400 0.075 0.000 2.062 109 K HA -0.107 nan 4.320 nan 0.000 0.205 109 K C 0.524 177.230 176.600 0.177 0.000 1.051 109 K CA 2.770 59.106 56.287 0.081 0.000 0.941 109 K CB 0.468 32.998 32.500 0.051 0.000 0.719 109 K HN 0.667 8.957 8.250 0.067 0.000 0.440 110 T N -4.277 110.370 114.554 0.156 0.000 2.807 110 T HA 0.491 nan 4.350 nan 0.000 0.279 110 T C -2.502 172.083 174.700 -0.191 0.000 0.993 110 T CA -3.426 58.745 62.100 0.118 0.000 0.970 110 T CB 0.628 69.609 68.868 0.188 0.000 0.950 110 T HN -0.420 7.904 8.240 0.140 0.000 0.441 111 P HA 0.021 nan 4.420 nan 0.000 0.266 111 P C -1.511 175.341 177.300 -0.746 0.000 1.195 111 P CA -0.545 62.016 63.100 -0.898 0.000 0.768 111 P CB 0.707 31.851 31.700 -0.926 0.000 0.838 112 I N 2.139 122.210 120.570 -0.831 0.000 2.452 112 I HA -0.060 nan 4.170 nan 0.000 0.287 112 I C -0.871 174.879 176.117 -0.612 0.000 1.079 112 I CA -0.044 60.870 61.300 -0.643 0.000 1.387 112 I CB 1.004 38.757 38.000 -0.413 0.000 1.404 112 I HN 0.139 7.850 8.210 -0.833 0.000 0.522 113 T N 10.264 124.625 114.554 -0.321 0.000 2.729 113 T HA 0.074 nan 4.350 nan 0.000 0.296 113 T C -0.312 174.275 174.700 -0.188 0.000 0.928 113 T CA -0.470 61.444 62.100 -0.311 0.000 1.045 113 T CB -0.132 68.663 68.868 -0.121 0.000 0.902 113 T HN 0.096 8.272 8.240 -0.106 0.000 0.500 114 F N 5.947 125.879 119.950 -0.030 0.000 2.418 114 F HA 0.181 nan 4.527 nan 0.000 0.341 114 F C -0.166 175.626 175.800 -0.013 0.000 1.120 114 F CA -0.332 57.657 58.000 -0.017 0.000 1.232 114 F CB 0.882 39.873 39.000 -0.014 0.000 1.175 114 F HN 0.225 8.235 8.300 -0.482 0.000 0.569 115 R N 0.402 121.020 120.500 0.197 0.000 2.835 115 R HA 0.217 nan 4.340 nan 0.000 0.271 115 R C -2.225 174.104 176.300 0.049 0.000 1.013 115 R CA -1.429 54.726 56.100 0.091 0.000 0.876 115 R CB 1.841 32.175 30.300 0.057 0.000 1.348 115 R HN 0.335 8.742 8.270 0.228 0.000 0.453 116 M N 1.459 121.068 119.600 0.016 0.000 2.356 116 M HA -0.217 nan 4.480 nan 0.000 0.348 116 M C -0.617 175.666 176.300 -0.027 0.000 1.595 116 M CA 2.447 57.738 55.300 -0.015 0.000 1.095 116 M CB -0.479 32.109 32.600 -0.019 0.000 1.963 116 M HN 0.086 8.386 8.290 0.017 0.000 0.459 117 N N -0.731 117.931 118.700 -0.062 0.000 3.003 117 N HA -0.339 nan 4.740 nan 0.000 0.237 117 N C -1.649 173.825 175.510 -0.060 0.000 0.969 117 N CA 1.098 54.090 53.050 -0.097 0.000 0.941 117 N CB -1.134 37.310 38.487 -0.071 0.000 1.098 117 N HN 0.309 8.643 8.380 -0.075 0.000 0.563 118 V N -1.089 118.826 119.914 0.002 0.000 2.398 118 V HA 0.320 nan 4.120 nan 0.000 0.282 118 V C -2.095 174.065 176.094 0.109 0.000 1.014 118 V CA -1.279 61.078 62.300 0.096 0.000 0.838 118 V CB 0.069 31.995 31.823 0.172 0.000 1.018 118 V HN -0.069 7.990 8.190 0.005 0.134 0.432 119 A N 7.655 130.471 122.820 -0.007 0.000 2.589 119 A HA 0.663 nan 4.320 nan 0.000 0.296 119 A C -3.516 174.001 177.584 -0.112 0.000 1.062 119 A CA -2.138 49.744 52.037 -0.259 0.000 0.686 119 A CB 2.480 21.385 19.000 -0.158 0.000 1.282 119 A HN 0.510 8.573 8.150 0.025 0.102 0.404 120 P HA 0.123 nan 4.420 nan 0.000 0.275 120 P C -1.294 176.004 177.300 -0.004 0.000 1.228 120 P CA -0.510 62.551 63.100 -0.065 0.000 0.786 120 P CB 0.676 32.297 31.700 -0.132 0.000 0.927 121 A N 1.275 124.084 122.820 -0.019 0.000 2.271 121 A HA 0.240 nan 4.320 nan 0.000 0.288 121 A C 0.023 177.486 177.584 -0.202 0.000 1.094 121 A CA -1.163 50.714 52.037 -0.268 0.000 0.828 121 A CB 1.887 20.590 19.000 -0.496 0.000 1.091 121 A HN 0.227 8.400 8.150 0.039 0.000 0.493 122 C N 0.420 119.551 119.300 -0.281 0.000 2.388 122 C HA 0.277 nan 4.460 nan 0.000 0.362 122 C C -0.271 174.720 174.990 0.001 0.000 1.266 122 C CA 0.422 59.323 59.018 -0.195 0.000 2.028 122 C CB -0.812 26.659 27.740 -0.448 0.000 2.440 122 C HN 0.176 8.162 8.230 -0.407 0.000 0.547 123 L N 2.464 123.739 121.223 0.088 0.000 2.543 123 L HA 0.382 nan 4.340 nan 0.000 0.231 123 L C -0.082 176.976 176.870 0.312 0.000 1.194 123 L CA 0.214 55.162 54.840 0.180 0.000 0.823 123 L CB 0.832 42.966 42.059 0.125 0.000 1.374 123 L HN 0.408 8.668 8.230 0.050 0.000 0.507 124 E N -1.748 118.532 120.200 0.133 0.000 2.288 124 E HA 0.289 nan 4.350 nan 0.000 0.268 124 E C -1.220 175.423 176.600 0.071 0.000 0.885 124 E CA -1.574 54.877 56.400 0.084 0.000 0.767 124 E CB 2.328 32.054 29.700 0.043 0.000 1.220 124 E HN -0.344 8.120 8.360 0.174 0.000 0.427 125 R N 1.190 121.718 120.500 0.047 0.000 2.136 125 R HA -0.337 nan 4.340 nan 0.000 0.242 125 R C -0.560 175.738 176.300 -0.003 0.000 1.131 125 R CA 2.896 59.007 56.100 0.018 0.000 0.937 125 R CB 0.197 30.504 30.300 0.013 0.000 0.863 125 R HN 0.440 8.741 8.270 0.051 0.000 0.435 126 D N -2.191 118.216 120.400 0.012 0.000 2.317 126 D HA -0.103 nan 4.640 nan 0.000 0.252 126 D C -0.533 175.828 176.300 0.102 0.000 1.174 126 D CA 1.059 55.067 54.000 0.013 0.000 0.866 126 D CB -0.454 40.352 40.800 0.010 0.000 1.127 126 D HN -0.387 7.994 8.370 0.018 0.000 0.467 127 W N 6.326 127.511 121.300 -0.191 0.000 3.798 127 W HA -0.549 nan 4.660 nan 0.000 0.432 127 W C -2.229 174.101 176.519 -0.314 0.000 1.714 127 W CA 0.591 57.769 57.345 -0.278 0.000 0.691 127 W CB -1.570 27.718 29.460 -0.288 0.000 2.912 127 W HN 0.352 8.497 8.180 -0.058 0.000 0.893 128 A N 1.192 123.800 122.820 -0.354 0.000 3.531 128 A HA -0.098 nan 4.320 nan 0.000 0.131 128 A C -1.820 175.561 177.584 -0.337 0.000 1.307 128 A CA 0.950 52.788 52.037 -0.331 0.000 1.258 128 A CB 0.595 19.522 19.000 -0.123 0.000 0.953 128 A HN 0.094 7.970 8.150 -0.456 0.000 0.444 129 E N 2.130 122.192 120.200 -0.231 0.000 2.328 129 E HA 0.002 nan 4.350 nan 0.000 0.265 129 E C -0.526 175.916 176.600 -0.264 0.000 1.057 129 E CA 0.735 56.994 56.400 -0.235 0.000 0.916 129 E CB 0.180 29.787 29.700 -0.156 0.000 0.993 129 E HN -0.050 8.214 8.360 -0.160 0.000 0.446 130 S N 4.812 120.321 115.700 -0.319 0.000 3.990 130 S HA -0.370 nan 4.470 nan 0.000 0.346 130 S C 0.309 174.572 174.600 -0.561 0.000 1.030 130 S CA 1.391 59.380 58.200 -0.351 0.000 1.011 130 S CB -1.236 61.813 63.200 -0.252 0.000 0.863 130 S HN 0.871 8.986 8.310 -0.325 0.000 0.485 131 M N -4.422 114.783 119.600 -0.658 0.000 2.813 131 M HA -0.528 nan 4.480 nan 0.000 0.158 131 M C 2.253 178.039 176.300 -0.858 0.000 0.678 131 M CA 2.282 56.975 55.300 -1.011 0.000 0.585 131 M CB -3.046 29.151 32.600 -0.671 0.000 2.137 131 M HN 0.818 8.772 8.290 -0.560 0.000 0.323 132 T N -0.904 113.310 114.554 -0.567 0.000 3.035 132 T HA 0.046 nan 4.350 nan 0.000 0.259 132 T C 0.474 175.001 174.700 -0.289 0.000 1.078 132 T CA 0.515 62.389 62.100 -0.377 0.000 1.132 132 T CB 0.041 68.729 68.868 -0.300 0.000 0.900 132 T HN 0.152 8.062 8.240 -0.550 0.000 0.480 133 Q N 1.705 121.334 119.800 -0.284 0.000 2.333 133 Q HA -0.103 nan 4.340 nan 0.000 0.299 133 Q C 0.006 175.999 176.000 -0.011 0.000 1.067 133 Q CA 0.367 56.112 55.803 -0.097 0.000 0.943 133 Q CB 0.705 29.446 28.738 0.006 0.000 1.233 133 Q HN -0.583 7.477 8.270 -0.350 0.000 0.401 134 K N -0.298 120.142 120.400 0.067 0.000 2.366 134 K HA -0.115 nan 4.320 nan 0.000 0.198 134 K C -0.650 176.105 176.600 0.257 0.000 1.044 134 K CA 1.140 57.505 56.287 0.131 0.000 0.973 134 K CB 0.356 32.899 32.500 0.071 0.000 0.767 134 K HN 0.250 8.524 8.250 0.039 0.000 0.475 135 T N -1.737 112.973 114.554 0.261 0.000 2.916 135 T HA 0.450 nan 4.350 nan 0.000 0.305 135 T C -1.340 173.445 174.700 0.142 0.000 1.119 135 T CA -0.608 61.598 62.100 0.177 0.000 1.008 135 T CB 4.026 72.950 68.868 0.092 0.000 1.129 135 T HN -0.663 7.679 8.240 0.229 0.035 0.480 136 G N 0.577 109.361 108.800 -0.026 0.000 2.685 136 G HA2 0.972 nan 3.960 nan 0.000 0.298 136 G HA3 0.972 nan 3.960 nan 0.000 0.298 136 G C -2.674 172.052 174.900 -0.290 0.000 1.277 136 G CA -1.804 43.156 45.100 -0.233 0.000 0.986 136 G HN 0.615 8.776 8.290 -0.039 0.105 0.487 137 I N -0.996 119.349 120.570 -0.374 0.000 2.493 137 I HA 0.860 nan 4.170 nan 0.000 0.298 137 I C -1.840 174.130 176.117 -0.246 0.000 0.998 137 I CA -1.818 59.382 61.300 -0.166 0.000 1.137 137 I CB 2.304 40.346 38.000 0.070 0.000 1.310 137 I HN 0.691 8.601 8.210 -0.501 0.000 0.445 138 V N 6.674 126.529 119.914 -0.099 0.000 2.962 138 V HA 0.886 nan 4.120 nan 0.000 0.313 138 V C -2.437 173.668 176.094 0.018 0.000 1.099 138 V CA -2.460 59.822 62.300 -0.031 0.000 0.971 138 V CB 4.077 35.909 31.823 0.015 0.000 1.028 138 V HN 0.845 9.003 8.190 -0.053 0.000 0.430 139 S N 4.773 120.495 115.700 0.036 0.000 2.567 139 S HA 0.817 nan 4.470 nan 0.000 0.270 139 S C -1.594 172.985 174.600 -0.035 0.000 1.152 139 S CA -1.113 57.072 58.200 -0.026 0.000 0.835 139 S CB 3.265 66.429 63.200 -0.059 0.000 1.115 139 S HN 0.029 8.381 8.310 0.070 0.000 0.459 140 G N -0.709 108.008 108.800 -0.139 0.000 2.358 140 G HA2 0.157 nan 3.960 nan 0.000 0.301 140 G HA3 0.157 nan 3.960 nan 0.000 0.301 140 G C -1.329 173.445 174.900 -0.210 0.000 1.539 140 G CA 0.286 45.313 45.100 -0.122 0.000 0.893 140 G HN 0.048 8.217 8.290 -0.202 0.000 0.636 141 F N 0.137 120.084 119.950 -0.005 0.000 2.669 141 F HA 0.102 nan 4.527 nan 0.000 0.353 141 F C -0.208 175.598 175.800 0.009 0.000 1.192 141 F CA -0.752 57.245 58.000 -0.006 0.000 1.317 141 F CB -1.265 37.725 39.000 -0.016 0.000 1.652 141 F HN 0.288 8.751 8.300 0.272 0.000 0.608 142 G N -1.308 107.559 108.800 0.112 0.000 2.658 142 G HA2 0.497 nan 3.960 nan 0.000 0.292 142 G HA3 0.497 nan 3.960 nan 0.000 0.292 142 G C -1.694 173.245 174.900 0.064 0.000 1.320 142 G CA -1.079 44.081 45.100 0.100 0.000 0.933 142 G HN -0.520 7.750 8.290 0.039 0.043 0.476 143 R N -0.193 120.348 120.500 0.069 0.000 2.478 143 R HA -0.477 nan 4.340 nan 0.000 0.281 143 R C 0.227 176.540 176.300 0.022 0.000 0.939 143 R CA 1.902 58.036 56.100 0.056 0.000 1.120 143 R CB -0.107 30.233 30.300 0.068 0.000 0.885 143 R HN 0.329 8.649 8.270 0.082 0.000 0.415 144 T N 3.566 118.119 114.554 -0.002 0.000 3.107 144 T HA 0.109 nan 4.350 nan 0.000 0.249 144 T C -1.683 172.906 174.700 -0.186 0.000 1.096 144 T CA 0.923 62.961 62.100 -0.104 0.000 1.012 144 T CB 0.359 69.155 68.868 -0.119 0.000 0.977 144 T HN 0.017 8.270 8.240 0.022 0.000 0.527 148 K N 1.633 122.069 120.400 0.060 0.000 3.619 148 K HA -0.383 nan 4.320 nan 0.000 0.275 148 K C -1.482 175.156 176.600 0.063 0.000 0.993 148 K CA 0.679 56.995 56.287 0.048 0.000 0.787 148 K CB -1.011 31.505 32.500 0.027 0.000 1.431 148 K HN 0.791 9.075 8.250 0.057 0.000 0.451 149 G N -2.500 106.347 108.800 0.078 0.000 2.523 149 G HA2 0.060 nan 3.960 nan 0.000 0.291 149 G HA3 0.060 nan 3.960 nan 0.000 0.291 149 G C -1.665 173.283 174.900 0.079 0.000 1.450 149 G CA -0.486 44.669 45.100 0.092 0.000 0.790 149 G HN -0.411 7.921 8.290 0.071 0.000 0.496 150 R N -0.423 120.121 120.500 0.073 0.000 2.827 150 R HA -0.056 nan 4.340 nan 0.000 0.269 150 R C 1.101 177.440 176.300 0.065 0.000 1.048 150 R CA 0.449 56.588 56.100 0.064 0.000 1.173 150 R CB 0.495 30.830 30.300 0.058 0.000 1.070 150 R HN 0.319 8.637 8.270 0.079 0.000 0.498 151 Q N 1.091 120.934 119.800 0.071 0.000 1.813 151 Q HA -0.160 nan 4.340 nan 0.000 0.261 151 Q C 0.772 176.819 176.000 0.080 0.000 0.975 151 Q CA 3.404 59.257 55.803 0.083 0.000 0.881 151 Q CB 0.608 29.407 28.738 0.101 0.000 0.924 151 Q HN 0.563 8.876 8.270 0.071 0.000 0.425 152 S N -6.519 109.244 115.700 0.104 0.000 3.897 152 S HA 0.127 nan 4.470 nan 0.000 0.214 152 S C 1.121 175.789 174.600 0.114 0.000 1.102 152 S CA 1.391 59.643 58.200 0.087 0.000 1.116 152 S CB 1.072 64.316 63.200 0.074 0.000 1.288 152 S HN -0.094 8.288 8.310 0.121 0.000 0.458 153 T N 3.413 118.090 114.554 0.206 0.000 12.481 153 T HA -0.476 nan 4.350 nan 0.000 0.418 153 T C -0.305 174.540 174.700 0.243 0.000 1.450 153 T CA 3.128 65.346 62.100 0.196 0.000 2.393 153 T CB -0.929 67.997 68.868 0.096 0.000 2.837 153 T HN 0.306 8.707 8.240 0.270 0.000 0.792 154 R N 2.351 122.923 120.500 0.120 0.000 2.349 154 R HA 0.476 nan 4.340 nan 0.000 0.299 154 R C -0.512 175.715 176.300 -0.121 0.000 1.027 154 R CA -2.023 54.106 56.100 0.048 0.000 0.958 154 R CB 0.456 30.754 30.300 -0.004 0.000 1.047 154 R HN -0.193 8.057 8.270 0.075 0.066 0.468 155 L N 5.876 126.933 121.223 -0.277 0.000 2.530 155 L HA -0.045 nan 4.340 nan 0.000 0.273 155 L C -1.625 175.031 176.870 -0.357 0.000 1.141 155 L CA -0.092 54.353 54.840 -0.659 0.000 0.905 155 L CB 0.470 42.141 42.059 -0.647 0.000 1.202 155 L HN 0.192 8.366 8.230 -0.095 0.000 0.473 156 K N 6.498 126.703 120.400 -0.326 0.000 2.130 156 K HA 0.737 nan 4.320 nan 0.000 0.268 156 K C -1.342 175.158 176.600 -0.167 0.000 0.983 156 K CA -1.068 55.105 56.287 -0.191 0.000 0.893 156 K CB 1.496 33.913 32.500 -0.138 0.000 1.066 156 K HN -0.007 8.003 8.250 -0.401 0.000 0.450 157 M N 0.172 119.703 119.600 -0.115 0.000 2.528 157 M HA 0.936 nan 4.480 nan 0.000 0.321 157 M C -2.200 174.078 176.300 -0.037 0.000 1.153 157 M CA -1.008 54.248 55.300 -0.073 0.000 0.951 157 M CB 3.902 36.461 32.600 -0.067 0.000 1.705 157 M HN 0.817 9.045 8.290 -0.103 0.000 0.451 158 L N -0.226 120.989 121.223 -0.013 0.000 2.455 158 L HA 0.631 nan 4.340 nan 0.000 0.264 158 L C -2.287 174.589 176.870 0.010 0.000 0.968 158 L CA -0.694 54.148 54.840 0.004 0.000 0.827 158 L CB 4.118 46.187 42.059 0.016 0.000 1.317 158 L HN 0.905 9.130 8.230 -0.009 0.000 0.407 159 E N 5.270 125.480 120.200 0.018 0.000 2.217 159 E HA 0.215 nan 4.350 nan 0.000 0.279 159 E C -1.403 175.216 176.600 0.031 0.000 1.068 159 E CA 0.184 56.595 56.400 0.019 0.000 0.882 159 E CB 0.634 30.352 29.700 0.030 0.000 1.039 159 E HN 0.095 8.611 8.360 0.019 -0.145 0.418 160 V N 1.525 121.453 119.914 0.024 0.000 2.378 160 V HA 0.606 nan 4.120 nan 0.000 0.288 160 V C -2.494 173.625 176.094 0.041 0.000 1.016 160 V CA -4.704 57.630 62.300 0.057 0.000 0.840 160 V CB 0.369 32.249 31.823 0.095 0.000 0.994 160 V HN 0.854 9.036 8.190 -0.014 0.000 0.431 161 P HA 0.242 nan 4.420 nan 0.000 0.271 161 P C -1.104 176.237 177.300 0.067 0.000 1.218 161 P CA -1.086 62.063 63.100 0.081 0.000 0.780 161 P CB 0.613 32.368 31.700 0.091 0.000 0.901 162 Y N 1.192 121.542 120.300 0.083 0.000 2.526 162 Y HA -0.101 nan 4.550 nan 0.000 0.330 162 Y C 0.213 176.104 175.900 -0.014 0.000 1.156 162 Y CA 1.966 60.106 58.100 0.066 0.000 1.419 162 Y CB 0.283 38.757 38.460 0.024 0.000 1.250 162 Y HN -0.216 8.250 8.280 0.311 0.000 0.540 163 V N 6.290 126.263 119.914 0.099 0.000 2.513 163 V HA 0.196 nan 4.120 nan 0.000 0.299 163 V C -1.012 175.055 176.094 -0.045 0.000 1.035 163 V CA -1.535 60.698 62.300 -0.112 0.000 0.889 163 V CB 2.163 33.692 31.823 -0.490 0.000 0.988 163 V HN 0.070 8.356 8.190 0.161 0.000 0.440 164 D N 4.827 125.187 120.400 -0.066 0.000 2.414 164 D HA -0.033 nan 4.640 nan 0.000 0.242 164 D C 0.542 176.821 176.300 -0.035 0.000 1.129 164 D CA -0.198 53.781 54.000 -0.036 0.000 0.885 164 D CB 1.334 42.112 40.800 -0.036 0.000 1.198 164 D HN 0.056 8.371 8.370 -0.091 0.000 0.437 165 R N 3.534 124.030 120.500 -0.007 0.000 2.133 165 R HA -0.549 nan 4.340 nan 0.000 0.245 165 R C 1.888 178.192 176.300 0.006 0.000 1.137 165 R CA 3.847 59.952 56.100 0.008 0.000 0.947 165 R CB 0.004 30.308 30.300 0.007 0.000 0.865 165 R HN 0.450 8.715 8.270 -0.008 0.000 0.437 166 N N -2.045 116.656 118.700 0.002 0.000 2.084 166 N HA -0.255 nan 4.740 nan 0.000 0.190 166 N C 2.478 178.001 175.510 0.022 0.000 1.030 166 N CA 3.565 56.622 53.050 0.012 0.000 0.849 166 N CB -0.294 38.197 38.487 0.008 0.000 1.012 166 N HN 0.012 8.388 8.380 -0.005 0.000 0.423 167 S N 2.046 117.754 115.700 0.013 0.000 2.370 167 S HA -0.426 nan 4.470 nan 0.000 0.226 167 S C 1.710 176.357 174.600 0.079 0.000 1.033 167 S CA 3.592 61.820 58.200 0.045 0.000 1.011 167 S CB -0.048 63.163 63.200 0.017 0.000 0.852 167 S HN -0.442 8.160 8.310 -0.004 -0.294 0.457 168 c N 2.412 121.017 118.600 0.007 0.000 2.393 168 c HA -0.397 nan 4.570 nan 0.000 0.276 168 c C 2.290 176.434 174.090 0.089 0.000 1.215 168 c CA 3.963 60.317 56.329 0.042 0.000 1.743 168 c CB -1.526 40.973 42.510 -0.018 0.000 2.044 168 c HN -0.006 8.197 8.230 -0.045 0.000 0.464 169 K N -0.034 120.405 120.400 0.065 0.000 2.009 169 K HA -0.352 nan 4.320 nan 0.000 0.210 169 K C 1.934 178.577 176.600 0.071 0.000 1.049 169 K CA 3.140 59.469 56.287 0.071 0.000 0.929 169 K CB -0.154 32.377 32.500 0.052 0.000 0.714 169 K HN -0.236 8.041 8.250 0.045 0.000 0.440 170 L N -2.120 119.142 121.223 0.066 0.000 2.191 170 L HA -0.213 nan 4.340 nan 0.000 0.212 170 L C 1.352 178.261 176.870 0.064 0.000 1.103 170 L CA 2.451 57.325 54.840 0.056 0.000 0.769 170 L CB -0.377 41.715 42.059 0.055 0.000 0.908 170 L HN -0.001 8.267 8.230 0.062 0.000 0.438 171 S N -3.039 112.724 115.700 0.106 0.000 2.387 171 S HA -0.049 nan 4.470 nan 0.000 0.221 171 S C 0.568 175.207 174.600 0.064 0.000 1.041 171 S CA 1.452 59.704 58.200 0.087 0.000 0.959 171 S CB 1.187 64.478 63.200 0.153 0.000 0.843 171 S HN -0.142 8.242 8.310 0.141 0.010 0.488 172 S N 1.748 117.511 115.700 0.105 0.000 2.531 172 S HA -0.082 nan 4.470 nan 0.000 0.279 172 S C 0.214 174.854 174.600 0.067 0.000 1.305 172 S CA 0.233 58.515 58.200 0.137 0.000 1.058 172 S CB 0.352 63.691 63.200 0.231 0.000 0.899 172 S HN -0.458 7.927 8.310 0.125 0.000 0.493 173 S N 5.362 121.046 115.700 -0.027 0.000 2.607 173 S HA 0.011 nan 4.470 nan 0.000 0.224 173 S C -0.367 173.912 174.600 -0.535 0.000 0.969 173 S CA 1.524 59.547 58.200 -0.296 0.000 0.927 173 S CB 0.492 63.429 63.200 -0.439 0.000 0.772 173 S HN 0.077 8.803 8.310 0.029 -0.399 0.533 174 F N -1.619 118.379 119.950 0.081 0.000 2.576 174 F HA 0.096 nan 4.527 nan 0.000 0.313 174 F C -0.830 175.043 175.800 0.123 0.000 1.078 174 F CA -1.470 56.556 58.000 0.043 0.000 0.921 174 F CB 2.973 41.920 39.000 -0.088 0.000 1.232 174 F HN -0.762 7.610 8.300 0.251 0.080 0.459 175 I N 3.398 124.129 120.570 0.269 0.000 2.828 175 I HA -0.118 nan 4.170 nan 0.000 0.292 175 I C -0.929 175.339 176.117 0.251 0.000 1.206 175 I CA 0.510 61.926 61.300 0.193 0.000 1.420 175 I CB 0.580 38.657 38.000 0.128 0.000 1.368 175 I HN 0.210 8.577 8.210 0.263 0.000 0.556 176 I N 8.072 128.769 120.570 0.212 0.000 2.312 176 I HA 0.083 nan 4.170 nan 0.000 0.291 176 I C -0.172 176.017 176.117 0.120 0.000 1.031 176 I CA -0.773 60.644 61.300 0.196 0.000 1.293 176 I CB -0.583 37.496 38.000 0.131 0.000 1.403 176 I HN -0.120 8.191 8.210 0.169 0.000 0.484 177 T N 1.616 116.231 114.554 0.102 0.000 2.897 177 T HA 0.272 nan 4.350 nan 0.000 0.278 177 T C 1.065 175.774 174.700 0.014 0.000 0.981 177 T CA -1.802 60.318 62.100 0.034 0.000 0.973 177 T CB 2.150 71.004 68.868 -0.024 0.000 1.092 177 T HN -0.147 8.177 8.240 0.139 0.000 0.543 178 Q N 0.328 120.117 119.800 -0.020 0.000 2.541 178 Q HA -0.211 nan 4.340 nan 0.000 0.215 178 Q C 0.364 176.337 176.000 -0.045 0.000 0.977 178 Q CA 2.273 58.062 55.803 -0.022 0.000 0.934 178 Q CB -0.675 28.041 28.738 -0.036 0.000 0.988 178 Q HN 0.485 8.739 8.270 -0.026 0.000 0.521 179 N N -1.687 116.967 118.700 -0.075 0.000 2.280 179 N HA 0.031 nan 4.740 nan 0.000 0.192 179 N C -0.948 174.658 175.510 0.160 0.000 1.109 179 N CA 0.380 53.414 53.050 -0.026 0.000 0.855 179 N CB 1.345 39.727 38.487 -0.175 0.000 0.974 179 N HN -0.667 7.567 8.380 -0.090 0.092 0.482 180 M N -0.636 119.045 119.600 0.135 0.000 2.662 180 M HA 0.724 nan 4.480 nan 0.000 0.310 180 M C -2.536 173.892 176.300 0.214 0.000 1.204 180 M CA -0.095 55.289 55.300 0.141 0.000 0.891 180 M CB 4.871 37.507 32.600 0.060 0.000 1.732 180 M HN -0.112 8.162 8.290 0.090 0.070 0.467 181 F N -3.803 116.142 119.950 -0.009 0.000 2.631 181 F HA 0.728 nan 4.527 nan 0.000 0.308 181 F C -2.658 173.115 175.800 -0.046 0.000 1.097 181 F CA -1.940 56.051 58.000 -0.014 0.000 0.952 181 F CB 2.985 42.003 39.000 0.030 0.000 1.307 181 F HN 0.805 9.035 8.300 -0.115 0.000 0.450 182 c N 2.242 120.817 118.600 -0.041 0.000 2.350 182 c HA 0.836 nan 4.570 nan 0.000 0.348 182 c C -1.559 172.496 174.090 -0.058 0.000 1.260 182 c CA -0.700 55.530 56.329 -0.164 0.000 1.966 182 c CB 0.526 42.950 42.510 -0.143 0.000 2.380 182 c HN 0.997 9.305 8.230 0.131 0.000 0.535 183 A N 4.776 127.581 122.820 -0.026 0.000 2.437 183 A HA 0.897 nan 4.320 nan 0.000 0.293 183 A C -2.110 175.588 177.584 0.191 0.000 1.038 183 A CA -0.847 51.234 52.037 0.074 0.000 0.708 183 A CB 2.702 21.687 19.000 -0.024 0.000 1.251 183 A HN 0.946 9.055 8.150 -0.068 0.000 0.409 184 G N 2.219 111.126 108.800 0.179 0.000 2.513 184 G HA2 -0.041 nan 3.960 nan 0.000 0.182 184 G HA3 -0.041 nan 3.960 nan 0.000 0.182 184 G C -0.115 174.976 174.900 0.318 0.000 1.190 184 G CA 0.821 46.069 45.100 0.247 0.000 0.987 184 G HN -0.213 8.144 8.290 0.111 0.000 0.479 185 T N 0.739 115.281 114.554 -0.020 0.000 2.812 185 T HA -0.496 nan 4.350 nan 0.000 0.261 185 T C 1.016 175.716 174.700 0.001 0.000 1.031 185 T CA 2.064 64.153 62.100 -0.018 0.000 1.158 185 T CB -0.084 68.783 68.868 -0.002 0.000 0.836 185 T HN 0.265 8.519 8.240 0.023 0.000 0.488 186 K N 3.026 123.439 120.400 0.022 0.000 2.382 186 K HA -0.114 nan 4.320 nan 0.000 0.286 186 K C -0.638 175.979 176.600 0.029 0.000 1.062 186 K CA -0.070 56.234 56.287 0.030 0.000 1.000 186 K CB 0.272 32.797 32.500 0.042 0.000 0.954 186 K HN 0.136 8.406 8.250 0.034 0.000 0.470 187 Q N 7.053 126.870 119.800 0.029 0.000 2.489 187 Q HA -0.118 nan 4.340 nan 0.000 0.231 187 Q C -0.658 175.370 176.000 0.047 0.000 1.273 187 Q CA 0.642 56.467 55.803 0.038 0.000 0.898 187 Q CB -0.613 28.151 28.738 0.043 0.000 1.545 187 Q HN 0.463 8.749 8.270 0.026 0.000 0.538 188 E N 2.559 122.785 120.200 0.043 0.000 2.388 188 E HA 0.249 nan 4.350 nan 0.000 0.289 188 E C -2.865 173.765 176.600 0.049 0.000 0.944 188 E CA -0.245 56.180 56.400 0.041 0.000 0.792 188 E CB 3.287 33.011 29.700 0.041 0.000 1.239 188 E HN -0.024 8.327 8.360 0.040 0.033 0.412 189 D N 0.170 120.599 120.400 0.049 0.000 2.997 189 D HA 0.143 nan 4.640 nan 0.000 0.276 189 D C -2.493 173.845 176.300 0.063 0.000 1.141 189 D CA 0.247 54.287 54.000 0.066 0.000 0.727 189 D CB 3.344 44.173 40.800 0.049 0.000 1.306 189 D HN 0.399 8.790 8.370 0.035 0.000 0.439 190 A N -0.243 122.634 122.820 0.096 0.000 2.386 190 A HA 0.444 nan 4.320 nan 0.000 0.246 190 A C -1.652 175.961 177.584 0.049 0.000 1.089 190 A CA 0.192 52.282 52.037 0.089 0.000 0.790 190 A CB 0.994 20.090 19.000 0.161 0.000 1.042 190 A HN 0.312 8.547 8.150 0.142 0.000 0.497 191 c N -1.517 117.115 118.600 0.054 0.000 3.295 191 c HA 0.455 nan 4.570 nan 0.000 0.370 191 c C -1.135 172.998 174.090 0.071 0.000 1.974 191 c CA -1.659 54.700 56.329 0.051 0.000 1.282 191 c CB 3.422 45.961 42.510 0.049 0.000 2.380 191 c HN 0.144 8.754 8.230 0.065 -0.341 0.443 192 Q N 1.045 120.891 119.800 0.076 0.000 2.315 192 Q HA -0.275 nan 4.340 nan 0.000 0.289 192 Q C 0.764 176.832 176.000 0.114 0.000 1.044 192 Q CA 1.839 57.702 55.803 0.099 0.000 0.920 192 Q CB 0.209 28.999 28.738 0.088 0.000 1.214 192 Q HN 0.475 8.785 8.270 0.066 0.000 0.392 193 G N 3.405 112.292 108.800 0.146 0.000 2.175 193 G HA2 -0.384 nan 3.960 nan 0.000 0.244 193 G HA3 -0.384 nan 3.960 nan 0.000 0.244 193 G C -0.727 174.249 174.900 0.127 0.000 0.982 193 G CA 0.416 45.602 45.100 0.143 0.000 0.641 193 G HN 0.963 9.357 8.290 0.174 0.000 0.527 194 D N -1.121 119.355 120.400 0.128 0.000 2.431 194 D HA 0.186 nan 4.640 nan 0.000 0.213 194 D C -0.221 176.161 176.300 0.135 0.000 1.130 194 D CA 0.164 54.235 54.000 0.119 0.000 0.834 194 D CB 0.749 41.616 40.800 0.112 0.000 0.985 194 D HN -0.463 7.923 8.370 0.130 0.063 0.504 195 S N -0.486 115.313 115.700 0.165 0.000 2.563 195 S HA -0.213 nan 4.470 nan 0.000 0.294 195 S C 1.298 175.930 174.600 0.054 0.000 1.279 195 S CA 2.706 61.017 58.200 0.185 0.000 1.069 195 S CB -0.125 63.273 63.200 0.331 0.000 0.828 195 S HN -0.317 8.035 8.310 0.182 0.067 0.497 196 G N 4.693 113.522 108.800 0.048 0.000 2.225 196 G HA2 -0.450 nan 3.960 nan 0.000 0.254 196 G HA3 -0.450 nan 3.960 nan 0.000 0.254 196 G C -0.617 174.324 174.900 0.068 0.000 0.988 196 G CA 0.389 45.494 45.100 0.009 0.000 0.625 196 G HN 0.928 9.181 8.290 0.108 0.102 0.527 197 G N 0.593 109.455 108.800 0.104 0.000 2.569 197 G HA2 0.205 nan 3.960 nan 0.000 0.249 197 G HA3 0.205 nan 3.960 nan 0.000 0.249 197 G C -2.541 172.453 174.900 0.157 0.000 1.216 197 G CA -1.941 43.235 45.100 0.125 0.000 0.845 197 G HN -0.155 8.126 8.290 0.115 0.078 0.568 198 P HA 0.011 nan 4.420 nan 0.000 0.276 198 P C -1.826 175.542 177.300 0.114 0.000 1.235 198 P CA -0.117 63.074 63.100 0.151 0.000 0.772 198 P CB 0.616 32.431 31.700 0.191 0.000 0.871 199 H N 4.957 124.022 119.070 -0.008 0.000 2.690 199 H HA 0.356 nan 4.556 nan 0.000 0.280 199 H C -2.081 173.229 175.328 -0.031 0.000 1.138 199 H CA -1.269 54.698 56.048 -0.134 0.000 1.241 199 H CB 0.800 30.319 29.762 -0.406 0.000 1.394 199 H HN 0.469 8.774 8.280 0.192 0.090 0.489 200 V N 7.840 127.601 119.914 -0.255 0.000 2.713 200 V HA 0.622 nan 4.120 nan 0.000 0.307 200 V C -2.219 173.779 176.094 -0.161 0.000 1.052 200 V CA -2.106 60.112 62.300 -0.136 0.000 0.967 200 V CB 3.663 35.372 31.823 -0.190 0.000 1.019 200 V HN 0.731 8.723 8.190 -0.330 0.000 0.459 201 T N 8.309 122.875 114.554 0.020 0.000 2.841 201 T HA 0.518 nan 4.350 nan 0.000 0.283 201 T C -2.149 172.569 174.700 0.029 0.000 1.000 201 T CA -0.876 61.255 62.100 0.051 0.000 0.977 201 T CB 1.782 70.753 68.868 0.172 0.000 0.979 201 T HN 0.787 8.976 8.240 0.090 0.105 0.446 202 R N 6.547 126.971 120.500 -0.126 0.000 2.265 202 R HA 0.562 nan 4.340 nan 0.000 0.314 202 R C -1.248 175.051 176.300 -0.002 0.000 1.053 202 R CA -0.189 55.686 56.100 -0.375 0.000 0.931 202 R CB 1.222 31.121 30.300 -0.669 0.000 1.024 202 R HN 0.507 8.737 8.270 -0.067 0.000 0.457 203 F N 8.540 128.489 119.950 -0.001 0.000 2.539 203 F HA 0.225 nan 4.527 nan 0.000 0.328 203 F C -1.543 174.338 175.800 0.134 0.000 1.148 203 F CA -0.854 57.203 58.000 0.096 0.000 0.940 203 F CB 2.982 42.099 39.000 0.194 0.000 1.194 203 F HN 0.861 9.297 8.300 0.226 0.000 0.438 204 K N 7.315 127.402 120.400 -0.522 0.000 3.689 204 K HA -0.478 nan 4.320 nan 0.000 0.276 204 K C -1.059 175.465 176.600 -0.126 0.000 0.932 204 K CA 1.091 57.153 56.287 -0.374 0.000 0.758 204 K CB -1.322 30.904 32.500 -0.458 0.000 1.500 204 K HN 0.847 8.723 8.250 -0.622 0.000 0.448 205 D N -7.899 112.428 120.400 -0.121 0.000 2.462 205 D HA -0.376 nan 4.640 nan 0.000 0.172 205 D C -0.372 175.917 176.300 -0.019 0.000 1.218 205 D CA 2.210 56.180 54.000 -0.050 0.000 1.131 205 D CB -0.997 39.809 40.800 0.009 0.000 1.155 205 D HN 0.371 8.640 8.370 -0.169 0.000 0.443 206 T N 2.178 116.729 114.554 -0.004 0.000 2.869 206 T HA 0.219 nan 4.350 nan 0.000 0.295 206 T C -1.001 173.588 174.700 -0.185 0.000 0.987 206 T CA 0.925 62.994 62.100 -0.051 0.000 1.109 206 T CB 0.738 69.569 68.868 -0.061 0.000 0.932 206 T HN -0.319 7.857 8.240 0.051 0.094 0.518 207 Y N 3.822 123.929 120.300 -0.322 0.000 2.335 207 Y HA 0.457 nan 4.550 nan 0.000 0.339 207 Y C -1.076 174.491 175.900 -0.555 0.000 0.987 207 Y CA -1.281 56.598 58.100 -0.369 0.000 1.140 207 Y CB 1.360 39.456 38.460 -0.607 0.000 1.173 207 Y HN 0.385 8.688 8.280 0.038 0.000 0.486 208 F N 2.669 122.603 119.950 -0.026 0.000 2.458 208 F HA 0.465 nan 4.527 nan 0.000 0.336 208 F C -0.661 175.113 175.800 -0.043 0.000 1.114 208 F CA -1.031 56.966 58.000 -0.006 0.000 0.987 208 F CB 2.052 41.104 39.000 0.087 0.000 1.130 208 F HN 0.777 9.212 8.300 0.226 0.000 0.458 209 V N 5.435 125.413 119.914 0.106 0.000 2.485 209 V HA -0.029 nan 4.120 nan 0.000 0.287 209 V C -0.475 175.727 176.094 0.181 0.000 1.022 209 V CA 1.373 63.727 62.300 0.089 0.000 1.067 209 V CB -1.879 29.989 31.823 0.074 0.000 0.967 209 V HN 0.429 8.682 8.190 0.105 0.000 0.479 210 T N 2.981 117.670 114.554 0.225 0.000 2.978 210 T HA 0.324 nan 4.350 nan 0.000 0.248 210 T C -0.303 174.571 174.700 0.290 0.000 1.018 210 T CA 0.304 62.536 62.100 0.220 0.000 1.026 210 T CB 2.101 71.119 68.868 0.249 0.000 1.032 210 T HN 0.500 8.889 8.240 0.248 0.000 0.485 211 G N 0.682 109.728 108.800 0.410 0.000 2.660 211 G HA2 0.781 nan 3.960 nan 0.000 0.290 211 G HA3 0.781 nan 3.960 nan 0.000 0.290 211 G C -3.505 171.591 174.900 0.326 0.000 1.432 211 G CA 0.261 45.649 45.100 0.479 0.000 0.807 211 G HN -0.259 8.273 8.290 0.403 0.000 0.485 212 I N -4.533 116.213 120.570 0.293 0.000 2.569 212 I HA 0.769 nan 4.170 nan 0.000 0.296 212 I C -0.474 175.820 176.117 0.295 0.000 1.028 212 I CA -2.215 59.229 61.300 0.241 0.000 1.082 212 I CB 2.785 40.881 38.000 0.160 0.000 1.264 212 I HN -0.027 8.372 8.210 0.315 0.000 0.429 213 V N 4.200 124.315 119.914 0.336 0.000 2.458 213 V HA -0.185 nan 4.120 nan 0.000 0.287 213 V C -0.420 175.778 176.094 0.174 0.000 1.009 213 V CA 1.761 64.248 62.300 0.312 0.000 1.091 213 V CB -2.438 29.550 31.823 0.275 0.000 0.960 213 V HN 0.524 8.882 8.190 0.280 0.000 0.476 214 S N 7.550 123.280 115.700 0.050 0.000 2.612 214 S HA 0.535 nan 4.470 nan 0.000 0.193 214 S C -0.840 173.982 174.600 0.371 0.000 0.898 214 S CA 1.356 59.718 58.200 0.269 0.000 0.872 214 S CB 1.450 64.765 63.200 0.192 0.000 0.843 214 S HN -0.124 8.061 8.310 -0.209 0.000 0.611 215 W N -4.261 117.020 121.300 -0.030 0.000 3.019 215 W HA 0.357 nan 4.660 nan 0.000 0.412 215 W C -2.229 174.174 176.519 -0.193 0.000 1.087 215 W CA -0.842 56.421 57.345 -0.137 0.000 1.170 215 W CB 2.571 31.848 29.460 -0.305 0.000 1.483 215 W HN -0.570 7.344 8.180 -0.444 0.000 0.606 216 G N -2.927 106.029 108.800 0.259 0.000 2.376 216 G HA2 -0.038 nan 3.960 nan 0.000 0.302 216 G HA3 -0.038 nan 3.960 nan 0.000 0.302 216 G C -2.105 172.910 174.900 0.192 0.000 1.586 216 G CA 0.065 45.212 45.100 0.077 0.000 0.907 216 G HN -0.023 8.527 8.290 0.432 0.000 0.655 217 E N 3.721 124.028 120.200 0.178 0.000 1.858 217 E HA -0.131 nan 4.350 nan 0.000 0.267 217 E C -0.150 176.485 176.600 0.059 0.000 1.215 217 E CA -0.194 56.289 56.400 0.138 0.000 0.952 217 E CB -0.739 29.050 29.700 0.147 0.000 1.058 217 E HN 0.417 8.862 8.360 0.141 0.000 0.407 221 A N 1.641 124.470 122.820 0.015 0.000 2.798 221 A HA -0.466 nan 4.320 nan 0.000 0.282 221 A C -0.586 176.991 177.584 -0.011 0.000 1.464 221 A CA 1.229 53.274 52.037 0.013 0.000 0.844 221 A CB -0.399 18.626 19.000 0.041 0.000 1.006 221 A HN 0.633 8.966 8.150 0.013 -0.175 0.577 222 R N -1.227 119.255 120.500 -0.031 0.000 0.578 222 R HA -0.180 nan 4.340 nan 0.000 0.048 222 R C 1.783 178.034 176.300 -0.082 0.000 0.480 222 R CA 1.013 57.087 56.100 -0.043 0.000 2.166 222 R CB 0.287 30.564 30.300 -0.038 0.000 0.498 222 R HN -0.344 7.896 8.270 -0.034 0.010 0.803 223 G N -0.814 107.881 108.800 -0.176 0.000 2.445 223 G HA2 -0.445 nan 3.960 nan 0.000 0.257 223 G HA3 -0.445 nan 3.960 nan 0.000 0.257 223 G C -0.088 174.605 174.900 -0.345 0.000 0.998 223 G CA 1.584 46.562 45.100 -0.204 0.000 0.656 223 G HN 0.249 8.414 8.290 -0.207 0.000 0.580 224 K N -0.337 119.838 120.400 -0.374 0.000 2.313 224 K HA 0.333 nan 4.320 nan 0.000 0.235 224 K C -1.876 174.361 176.600 -0.605 0.000 1.035 224 K CA -1.773 54.279 56.287 -0.391 0.000 0.868 224 K CB 2.406 34.821 32.500 -0.142 0.000 1.232 224 K HN -0.149 7.918 8.250 -0.305 0.000 0.459 225 Y N -4.173 116.097 120.300 -0.050 0.000 2.570 225 Y HA 0.090 nan 4.550 nan 0.000 0.345 225 Y C -0.440 175.358 175.900 -0.169 0.000 1.014 225 Y CA -1.788 56.265 58.100 -0.078 0.000 1.063 225 Y CB 3.365 41.784 38.460 -0.069 0.000 1.272 225 Y HN -0.021 8.231 8.280 -0.047 0.000 0.477 226 G N -0.995 107.784 108.800 -0.034 0.000 2.390 226 G HA2 0.367 nan 3.960 nan 0.000 0.270 226 G HA3 0.367 nan 3.960 nan 0.000 0.270 226 G C -2.060 172.447 174.900 -0.655 0.000 1.211 226 G CA -0.857 44.048 45.100 -0.325 0.000 0.842 226 G HN 0.299 8.640 8.290 0.086 0.000 0.519 227 I N -0.004 119.992 120.570 -0.957 0.000 2.603 227 I HA 1.091 nan 4.170 nan 0.000 0.300 227 I C -2.174 173.149 176.117 -1.323 0.000 1.017 227 I CA -2.556 58.100 61.300 -1.073 0.000 1.098 227 I CB 2.996 40.343 38.000 -1.089 0.000 1.279 227 I HN 0.035 7.697 8.210 -0.913 0.000 0.437 228 Y N 2.797 122.638 120.300 -0.764 0.000 2.536 228 Y HA 0.518 nan 4.550 nan 0.000 0.347 228 Y C -0.154 175.543 175.900 -0.338 0.000 1.000 228 Y CA -2.103 55.642 58.100 -0.592 0.000 1.051 228 Y CB 3.658 41.603 38.460 -0.859 0.000 1.259 228 Y HN 0.853 8.577 8.280 -0.926 0.000 0.468 229 T N 3.421 118.036 114.554 0.102 0.000 2.870 229 T HA 0.015 nan 4.350 nan 0.000 0.300 229 T C -0.596 174.379 174.700 0.458 0.000 0.989 229 T CA 0.350 62.596 62.100 0.243 0.000 1.139 229 T CB -0.317 68.653 68.868 0.170 0.000 0.920 229 T HN 0.774 9.093 8.240 0.132 0.000 0.537 230 K N 6.559 127.295 120.400 0.560 0.000 2.278 230 K HA 0.064 nan 4.320 nan 0.000 0.289 230 K C 1.108 177.997 176.600 0.483 0.000 1.080 230 K CA -0.203 56.401 56.287 0.528 0.000 0.934 230 K CB 0.096 32.806 32.500 0.350 0.000 1.093 230 K HN 0.292 8.718 8.250 0.490 0.118 0.459 231 V N 8.553 128.719 119.914 0.420 0.000 2.594 231 V HA -0.400 nan 4.120 nan 0.000 0.253 231 V C 1.575 177.868 176.094 0.331 0.000 1.069 231 V CA 3.797 66.355 62.300 0.430 0.000 1.082 231 V CB -0.559 31.448 31.823 0.306 0.000 0.680 231 V HN 0.803 9.120 8.190 0.379 0.101 0.469 232 T N 0.905 115.562 114.554 0.171 0.000 2.822 232 T HA -0.294 nan 4.350 nan 0.000 0.270 232 T C 0.753 175.465 174.700 0.020 0.000 1.064 232 T CA 3.855 65.994 62.100 0.064 0.000 1.131 232 T CB -0.634 68.215 68.868 -0.033 0.000 0.858 232 T HN -0.185 8.117 8.240 0.138 0.020 0.483 233 A N -1.434 121.348 122.820 -0.063 0.000 2.251 233 A HA 0.103 nan 4.320 nan 0.000 0.209 233 A C 0.426 177.730 177.584 -0.467 0.000 1.187 233 A CA 1.437 53.268 52.037 -0.343 0.000 0.823 233 A CB 0.409 19.038 19.000 -0.619 0.000 0.846 233 A HN -0.237 7.794 8.150 0.033 0.139 0.486 234 F N -5.326 114.742 119.950 0.196 0.000 2.831 234 F HA 0.279 nan 4.527 nan 0.000 0.334 234 F C 0.741 176.720 175.800 0.298 0.000 1.071 234 F CA 0.138 58.308 58.000 0.284 0.000 1.172 234 F CB 1.955 41.152 39.000 0.329 0.000 1.054 234 F HN -0.187 8.093 8.300 0.271 0.183 0.572 235 L N 0.502 121.932 121.223 0.345 0.000 2.085 235 L HA -0.540 nan 4.340 nan 0.000 0.218 235 L C 1.772 178.763 176.870 0.201 0.000 1.080 235 L CA 4.010 58.996 54.840 0.243 0.000 0.776 235 L CB -1.831 40.324 42.059 0.160 0.000 0.891 235 L HN -0.406 8.009 8.230 0.309 0.000 0.437 236 K N -2.239 118.277 120.400 0.193 0.000 2.057 236 K HA -0.400 nan 4.320 nan 0.000 0.207 236 K C 2.121 178.828 176.600 0.178 0.000 1.049 236 K CA 3.182 59.557 56.287 0.147 0.000 0.931 236 K CB -0.551 32.026 32.500 0.129 0.000 0.714 236 K HN -0.270 8.082 8.250 0.190 0.011 0.440 237 W N 0.665 122.020 121.300 0.091 0.000 2.342 237 W HA -0.336 nan 4.660 nan 0.000 0.297 237 W C 1.951 178.492 176.519 0.036 0.000 1.213 237 W CA 3.734 61.115 57.345 0.061 0.000 1.251 237 W CB -0.092 29.439 29.460 0.118 0.000 1.136 237 W HN -0.319 8.065 8.180 0.475 0.081 0.526 238 I N -0.581 120.063 120.570 0.124 0.000 2.127 238 I HA -0.773 nan 4.170 nan 0.000 0.241 238 I C 1.719 177.711 176.117 -0.208 0.000 1.075 238 I CA 4.762 66.002 61.300 -0.101 0.000 1.334 238 I CB -0.467 37.595 38.000 0.104 0.000 1.040 238 I HN 0.274 8.657 8.210 0.410 0.074 0.405 239 D N -0.700 119.638 120.400 -0.103 0.000 2.178 239 D HA -0.311 nan 4.640 nan 0.000 0.201 239 D C 2.682 178.872 176.300 -0.184 0.000 0.980 239 D CA 4.047 57.965 54.000 -0.137 0.000 0.842 239 D CB -0.344 40.421 40.800 -0.058 0.000 0.948 239 D HN -0.110 8.254 8.370 -0.009 0.000 0.472 240 R N -0.198 120.195 120.500 -0.178 0.000 2.122 240 R HA -0.429 nan 4.340 nan 0.000 0.236 240 R C 2.670 178.803 176.300 -0.277 0.000 1.129 240 R CA 3.792 59.773 56.100 -0.198 0.000 0.925 240 R CB 0.013 30.187 30.300 -0.209 0.000 0.850 240 R HN 0.308 8.505 8.270 -0.122 0.000 0.431 241 S N -0.734 114.702 115.700 -0.441 0.000 2.402 241 S HA -0.290 nan 4.470 nan 0.000 0.229 241 S C 2.315 176.691 174.600 -0.373 0.000 1.021 241 S CA 3.497 61.451 58.200 -0.409 0.000 0.974 241 S CB -0.459 62.356 63.200 -0.642 0.000 0.800 241 S HN -0.220 7.738 8.310 -0.586 0.000 0.484 242 M N 0.870 120.140 119.600 -0.550 0.000 2.296 242 M HA -0.238 nan 4.480 nan 0.000 0.265 242 M C 2.141 178.097 176.300 -0.573 0.000 1.064 242 M CA 3.216 57.917 55.300 -0.998 0.000 1.109 242 M CB -0.088 32.061 32.600 -0.751 0.000 1.396 242 M HN 0.231 8.237 8.290 -0.473 0.000 0.430 243 K N -3.616 116.610 120.400 -0.289 0.000 2.103 243 K HA -0.072 nan 4.320 nan 0.000 0.204 243 K C 0.074 176.625 176.600 -0.082 0.000 1.052 243 K CA 0.598 56.798 56.287 -0.145 0.000 0.945 243 K CB 0.585 33.021 32.500 -0.105 0.000 0.722 243 K HN -0.226 7.858 8.250 -0.277 0.000 0.443 244 T N -1.083 113.410 114.554 -0.101 0.000 2.621 244 T HA -0.245 nan 4.350 nan 0.000 0.508 244 T C -2.187 172.474 174.700 -0.066 0.000 0.825 244 T CA 0.254 62.322 62.100 -0.054 0.000 2.678 244 T CB -0.889 67.980 68.868 0.001 0.000 1.785 244 T HN 0.110 8.208 8.240 -0.158 0.047 0.622 245 R N 0.000 120.441 120.500 -0.098 0.000 2.786 245 R HA 0.000 nan 4.340 nan 0.000 0.208 245 R CA 0.000 56.051 56.100 -0.081 0.000 0.921 245 R CB 0.000 30.259 30.300 -0.069 0.000 0.687 245 R HN 0.000 8.185 8.270 -0.142 0.000 0.535