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 1f6n_1_H DATA FIRST_RESID 11 DATA SEQUENCE DLASLAIYSF WIFLAGLIYY LQTENMREGY PLENEDGTPA ANQGPFPLPK DATA SEQUENCE PKTFILPHGR GTLTVPGPES EDRPIALART AVSEGFPHAP TGDPMKDGVG DATA SEQUENCE PASWVARRDL PELDGHGHNK IKPMKAAAGF HVSAGKNPIG LPVRGCDLEI DATA SEQUENCE AGKVVDIWVD IPEQMARFLE VELKDGSTRL LPMQMVKVQS NRVHVNALSS DATA SEQUENCE DLFAGIPTIK SPTEVTLLEE DKICGYVAGG LMYAAPKRKS 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 11 D HA 0.000 nan 4.640 nan 0.000 0.175 11 D C 0.000 176.313 176.300 0.022 0.000 2.045 11 D CA 0.000 54.006 54.000 0.010 0.000 0.868 11 D CB 0.000 40.806 40.800 0.010 0.000 0.688 12 L N 0.849 122.085 121.223 0.022 0.000 2.013 12 L HA -0.146 4.194 4.340 -0.000 0.000 0.212 12 L C 2.552 179.447 176.870 0.042 0.000 1.073 12 L CA 2.973 57.831 54.840 0.029 0.000 0.753 12 L CB -1.535 40.536 42.059 0.021 0.000 0.890 12 L HN 0.729 nan 8.230 nan 0.000 0.432 13 A N -1.586 121.257 122.820 0.038 0.000 1.930 13 A HA -0.163 4.157 4.320 -0.000 0.000 0.217 13 A C 2.427 180.057 177.584 0.076 0.000 1.175 13 A CA 1.789 53.855 52.037 0.048 0.000 0.627 13 A CB -0.543 18.478 19.000 0.035 0.000 0.815 13 A HN 0.495 nan 8.150 nan 0.000 0.443 14 S N -0.789 114.953 115.700 0.070 0.000 2.423 14 S HA -0.082 4.388 4.470 -0.000 0.000 0.231 14 S C 1.782 176.464 174.600 0.137 0.000 1.014 14 S CA 1.282 59.536 58.200 0.090 0.000 0.965 14 S CB -0.256 62.970 63.200 0.042 0.000 0.785 14 S HN 0.508 nan 8.310 nan 0.000 0.495 15 L N 1.643 122.938 121.223 0.119 0.000 2.131 15 L HA 0.210 4.550 4.340 -0.000 0.000 0.206 15 L C 2.267 179.267 176.870 0.217 0.000 1.087 15 L CA 1.502 56.446 54.840 0.172 0.000 0.767 15 L CB -0.947 41.178 42.059 0.110 0.000 0.917 15 L HN 0.201 nan 8.230 nan 0.000 0.441 16 A N -0.136 122.775 122.820 0.151 0.000 1.865 16 A HA -0.248 4.072 4.320 -0.000 0.000 0.217 16 A C 2.287 179.992 177.584 0.202 0.000 1.191 16 A CA 2.239 54.359 52.037 0.137 0.000 0.623 16 A CB -0.994 18.054 19.000 0.081 0.000 0.826 16 A HN 0.494 nan 8.150 nan 0.000 0.444 17 I N -1.944 118.761 120.570 0.225 0.000 2.353 17 I HA -0.155 4.015 4.170 -0.000 0.000 0.248 17 I C 2.208 178.612 176.117 0.478 0.000 1.119 17 I CA 1.549 63.030 61.300 0.302 0.000 1.417 17 I CB -0.431 37.733 38.000 0.273 0.000 1.078 17 I HN 0.488 nan 8.210 nan 0.000 0.421 18 Y N 0.690 121.165 120.300 0.291 0.000 2.200 18 Y HA -0.204 4.346 4.550 0.000 0.000 0.290 18 Y C 2.518 178.574 175.900 0.261 0.000 1.137 18 Y CA 1.940 60.212 58.100 0.287 0.000 1.163 18 Y CB -0.660 37.899 38.460 0.165 0.000 0.988 18 Y HN 0.170 nan 8.280 nan 0.000 0.518 19 S N 0.511 116.296 115.700 0.142 0.000 2.370 19 S HA -0.215 4.255 4.470 -0.000 0.000 0.226 19 S C 1.763 176.376 174.600 0.022 0.000 1.033 19 S CA 1.475 59.680 58.200 0.009 0.000 1.011 19 S CB -0.926 62.328 63.200 0.089 0.000 0.852 19 S HN 0.599 nan 8.310 nan 0.000 0.457 20 F N 0.837 120.790 119.950 0.004 0.000 2.095 20 F HA -0.153 4.374 4.527 -0.000 0.000 0.298 20 F C 1.832 177.590 175.800 -0.070 0.000 1.104 20 F CA 1.465 59.437 58.000 -0.046 0.000 1.232 20 F CB -0.388 38.513 39.000 -0.164 0.000 0.987 20 F HN 0.217 nan 8.300 nan 0.000 0.475 21 W N 0.415 121.779 121.300 0.107 0.000 2.392 21 W HA -0.126 4.534 4.660 -0.000 0.000 0.279 21 W C 2.251 178.704 176.519 -0.111 0.000 1.225 21 W CA 1.064 58.425 57.345 0.028 0.000 1.233 21 W CB -0.330 29.173 29.460 0.072 0.000 1.122 21 W HN 0.036 nan 8.180 nan 0.000 0.561 22 I N -1.394 119.179 120.570 0.006 0.000 2.333 22 I HA -0.240 3.930 4.170 -0.000 0.000 0.246 22 I C 2.259 178.324 176.117 -0.086 0.000 1.106 22 I CA 0.958 62.213 61.300 -0.075 0.000 1.411 22 I CB -0.775 37.117 38.000 -0.180 0.000 1.082 22 I HN -0.062 nan 8.210 nan 0.000 0.420 23 F N 1.821 121.611 119.950 -0.267 0.000 2.046 23 F HA -0.315 4.212 4.527 0.000 0.000 0.297 23 F C 2.347 177.955 175.800 -0.320 0.000 1.123 23 F CA 1.675 59.487 58.000 -0.314 0.000 1.199 23 F CB -0.248 38.486 39.000 -0.442 0.000 0.972 23 F HN -0.079 nan 8.300 nan 0.000 0.474 24 L N 1.039 121.883 121.223 -0.632 0.000 2.051 24 L HA -0.209 4.131 4.340 -0.000 0.000 0.214 24 L C 2.481 179.171 176.870 -0.300 0.000 1.076 24 L CA 2.117 56.614 54.840 -0.572 0.000 0.758 24 L CB -1.331 40.458 42.059 -0.451 0.000 0.890 24 L HN 0.289 nan 8.230 nan 0.000 0.433 25 A N -1.106 121.627 122.820 -0.145 0.000 1.930 25 A HA -0.018 4.302 4.320 -0.000 0.000 0.217 25 A C 2.332 179.894 177.584 -0.037 0.000 1.175 25 A CA 1.360 53.382 52.037 -0.025 0.000 0.627 25 A CB -1.357 17.656 19.000 0.022 0.000 0.815 25 A HN 0.510 nan 8.150 nan 0.000 0.443 26 G N -0.276 108.439 108.800 -0.143 0.000 2.408 26 G HA2 -0.089 3.871 3.960 -0.000 0.000 0.217 26 G HA3 -0.089 3.871 3.960 -0.000 0.000 0.217 26 G C 1.482 176.335 174.900 -0.079 0.000 1.150 26 G CA 1.106 46.144 45.100 -0.102 0.000 0.776 26 G HN 0.444 nan 8.290 nan 0.000 0.542 27 L N 0.903 121.926 121.223 -0.332 0.000 1.994 27 L HA 0.012 4.352 4.340 -0.000 0.000 0.208 27 L C 2.640 179.487 176.870 -0.040 0.000 1.071 27 L CA 1.351 56.037 54.840 -0.256 0.000 0.745 27 L CB -0.314 41.405 42.059 -0.566 0.000 0.892 27 L HN 0.105 nan 8.230 nan 0.000 0.431 28 I N -1.151 119.385 120.570 -0.058 0.000 2.264 28 I HA -0.348 3.822 4.170 -0.000 0.000 0.248 28 I C 2.478 178.594 176.117 -0.002 0.000 1.111 28 I CA 1.703 62.993 61.300 -0.016 0.000 1.382 28 I CB -1.169 36.853 38.000 0.037 0.000 1.060 28 I HN 0.395 nan 8.210 nan 0.000 0.418 29 Y N 1.354 121.654 120.300 0.001 0.000 2.070 29 Y HA -0.365 4.185 4.550 0.000 0.000 0.279 29 Y C 2.926 178.804 175.900 -0.037 0.000 1.134 29 Y CA 2.129 60.273 58.100 0.073 0.000 1.113 29 Y CB -1.029 37.513 38.460 0.137 0.000 0.981 29 Y HN 0.187 nan 8.280 nan 0.000 0.487 30 Y N 0.376 120.688 120.300 0.021 0.000 2.102 30 Y HA -0.335 4.215 4.550 0.000 0.000 0.280 30 Y C 2.131 177.925 175.900 -0.177 0.000 1.178 30 Y CA 2.194 60.249 58.100 -0.074 0.000 1.146 30 Y CB -0.881 37.567 38.460 -0.020 0.000 0.968 30 Y HN 0.227 nan 8.280 nan 0.000 0.504 31 L N -0.056 120.928 121.223 -0.399 0.000 2.042 31 L HA -0.255 4.085 4.340 -0.000 0.000 0.210 31 L C 2.640 179.227 176.870 -0.472 0.000 1.076 31 L CA 1.924 56.490 54.840 -0.456 0.000 0.749 31 L CB -0.615 41.321 42.059 -0.204 0.000 0.893 31 L HN 0.301 nan 8.230 nan 0.000 0.432 32 Q N -0.115 119.370 119.800 -0.525 0.000 2.123 32 Q HA -0.159 4.181 4.340 -0.000 0.000 0.199 32 Q C 2.132 177.729 176.000 -0.672 0.000 0.966 32 Q CA 2.266 57.664 55.803 -0.674 0.000 0.845 32 Q CB -0.280 27.781 28.738 -1.129 0.000 0.907 32 Q HN 0.580 nan 8.270 nan 0.000 0.439 33 T N -1.965 112.193 114.554 -0.660 0.000 2.867 33 T HA -0.067 4.283 4.350 -0.000 0.000 0.268 33 T C 1.477 175.933 174.700 -0.406 0.000 1.057 33 T CA 1.002 62.797 62.100 -0.508 0.000 1.136 33 T CB -0.259 68.349 68.868 -0.433 0.000 0.874 33 T HN 0.152 nan 8.240 nan 0.000 0.466 34 E N 2.050 121.972 120.200 -0.462 0.000 2.118 34 E HA -0.065 4.285 4.350 -0.000 0.000 0.195 34 E C 1.608 178.051 176.600 -0.262 0.000 0.992 34 E CA 0.790 56.966 56.400 -0.373 0.000 0.804 34 E CB -0.439 28.966 29.700 -0.493 0.000 0.741 34 E HN 0.615 nan 8.360 nan 0.000 0.458 35 N N -0.081 118.446 118.700 -0.287 0.000 2.362 35 N HA 0.073 4.813 4.740 -0.000 0.000 0.211 35 N C 0.589 175.986 175.510 -0.189 0.000 1.170 35 N CA 0.136 53.068 53.050 -0.196 0.000 0.828 35 N CB 0.216 38.588 38.487 -0.190 0.000 1.034 35 N HN 0.187 nan 8.380 nan 0.000 0.475 36 M N -0.413 119.027 119.600 -0.266 0.000 2.496 36 M HA 0.197 4.677 4.480 -0.000 0.000 0.330 36 M C 0.889 177.122 176.300 -0.111 0.000 1.133 36 M CA -0.045 55.042 55.300 -0.353 0.000 0.964 36 M CB 0.581 32.777 32.600 -0.675 0.000 1.401 36 M HN -0.050 nan 8.290 nan 0.000 0.520 37 R N 0.292 120.766 120.500 -0.043 0.000 2.297 37 R HA 0.156 4.496 4.340 -0.000 0.000 0.197 37 R C -0.002 176.340 176.300 0.070 0.000 0.943 37 R CA 0.550 56.657 56.100 0.012 0.000 1.038 37 R CB 0.253 30.558 30.300 0.009 0.000 0.957 37 R HN 0.336 nan 8.270 nan 0.000 0.484 38 E N -0.517 119.747 120.200 0.105 0.000 2.312 38 E HA 0.326 4.676 4.350 -0.000 0.000 0.267 38 E C 0.210 176.908 176.600 0.164 0.000 0.894 38 E CA -0.298 56.165 56.400 0.106 0.000 0.773 38 E CB 2.021 31.759 29.700 0.063 0.000 1.241 38 E HN 0.104 nan 8.360 nan 0.000 0.432 39 G N 0.968 109.800 108.800 0.054 0.000 2.253 39 G HA2 -0.293 3.666 3.960 -0.000 0.000 0.251 39 G HA3 -0.293 3.666 3.960 -0.000 0.000 0.251 39 G C -0.271 174.496 174.900 -0.221 0.000 0.998 39 G CA 0.357 45.402 45.100 -0.092 0.000 0.621 39 G HN 0.426 nan 8.290 nan 0.000 0.524 40 Y N 1.136 121.424 120.300 -0.020 0.000 2.487 40 Y HA 0.601 5.151 4.550 0.000 0.000 0.337 40 Y C -1.883 174.010 175.900 -0.012 0.000 1.076 40 Y CA -2.227 55.864 58.100 -0.016 0.000 1.115 40 Y CB 1.464 39.912 38.460 -0.019 0.000 1.235 40 Y HN -0.022 nan 8.280 nan 0.000 0.468 41 P HA 0.162 nan 4.420 nan 0.000 0.274 41 P C -0.777 176.519 177.300 -0.007 0.000 1.237 41 P CA -0.470 62.722 63.100 0.154 0.000 0.793 41 P CB 0.565 32.325 31.700 0.101 0.000 0.977 42 L N 1.120 122.328 121.223 -0.025 0.000 2.529 42 L HA 0.042 4.382 4.340 -0.000 0.000 0.287 42 L C 1.007 177.845 176.870 -0.052 0.000 1.241 42 L CA 0.829 55.606 54.840 -0.105 0.000 0.857 42 L CB -0.294 41.738 42.059 -0.044 0.000 1.113 42 L HN 0.410 nan 8.230 nan 0.000 0.504 43 E N 1.231 121.389 120.200 -0.069 0.000 2.378 43 E HA 0.388 4.738 4.350 -0.000 0.000 0.265 43 E C -1.061 175.516 176.600 -0.037 0.000 0.932 43 E CA -1.061 55.311 56.400 -0.046 0.000 0.795 43 E CB 1.464 31.129 29.700 -0.058 0.000 1.296 43 E HN 0.501 nan 8.360 nan 0.000 0.438 44 N N 1.004 119.689 118.700 -0.025 0.000 2.434 44 N HA 0.039 4.779 4.740 -0.000 0.000 0.266 44 N C 0.477 175.970 175.510 -0.028 0.000 1.223 44 N CA -0.013 53.029 53.050 -0.014 0.000 0.972 44 N CB 0.604 39.089 38.487 -0.003 0.000 1.207 44 N HN 0.503 nan 8.380 nan 0.000 0.525 45 E N -0.025 120.167 120.200 -0.012 0.000 2.401 45 E HA -0.169 4.181 4.350 -0.000 0.000 0.199 45 E C 0.029 176.580 176.600 -0.081 0.000 1.023 45 E CA 0.800 57.172 56.400 -0.048 0.000 0.859 45 E CB -0.066 29.656 29.700 0.037 0.000 0.780 45 E HN 0.523 nan 8.360 nan 0.000 0.523 46 D N -0.949 119.424 120.400 -0.044 0.000 2.363 46 D HA 0.069 4.709 4.640 -0.000 0.000 0.214 46 D C 1.314 177.587 176.300 -0.046 0.000 1.093 46 D CA 0.517 54.491 54.000 -0.045 0.000 0.837 46 D CB 0.547 41.335 40.800 -0.020 0.000 0.948 46 D HN 0.165 nan 8.370 nan 0.000 0.507 47 G N 0.549 109.319 108.800 -0.050 0.000 2.234 47 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.235 47 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.235 47 G C 0.578 175.459 174.900 -0.033 0.000 0.997 47 G CA 0.351 45.422 45.100 -0.048 0.000 0.623 47 G HN 0.711 nan 8.290 nan 0.000 0.514 48 T N 0.329 114.869 114.554 -0.023 0.000 2.860 48 T HA 0.530 4.880 4.350 -0.000 0.000 0.299 48 T C -2.428 172.264 174.700 -0.012 0.000 1.045 48 T CA -1.078 61.013 62.100 -0.014 0.000 1.071 48 T CB 1.581 70.444 68.868 -0.008 0.000 0.985 48 T HN 0.117 nan 8.240 nan 0.000 0.537 49 P HA 0.340 nan 4.420 nan 0.000 0.267 49 P C -0.369 176.933 177.300 0.004 0.000 1.205 49 P CA -0.221 62.880 63.100 0.001 0.000 0.765 49 P CB 0.139 31.844 31.700 0.008 0.000 0.828 50 A N 3.706 126.529 122.820 0.005 0.000 2.425 50 A HA 0.419 4.739 4.320 -0.000 0.000 0.242 50 A C 1.580 179.175 177.584 0.017 0.000 1.077 50 A CA 0.436 52.478 52.037 0.009 0.000 0.781 50 A CB -0.125 18.880 19.000 0.008 0.000 1.020 50 A HN 0.570 nan 8.150 nan 0.000 0.494 51 A N 1.780 124.610 122.820 0.016 0.000 1.841 51 A HA -0.029 4.291 4.320 -0.000 0.000 0.214 51 A C 1.245 178.842 177.584 0.022 0.000 1.195 51 A CA 1.613 53.660 52.037 0.017 0.000 0.611 51 A CB -0.628 18.380 19.000 0.014 0.000 0.835 51 A HN 0.862 nan 8.150 nan 0.000 0.443 52 N N 0.173 118.887 118.700 0.024 0.000 2.444 52 N HA 0.208 4.948 4.740 -0.000 0.000 0.271 52 N C 0.279 175.817 175.510 0.047 0.000 1.069 52 N CA 0.003 53.070 53.050 0.029 0.000 0.965 52 N CB 0.830 39.331 38.487 0.024 0.000 1.092 52 N HN 0.232 nan 8.380 nan 0.000 0.476 53 Q N 2.147 121.981 119.800 0.056 0.000 2.217 53 Q HA 0.259 4.599 4.340 -0.000 0.000 0.217 53 Q C 0.619 176.680 176.000 0.102 0.000 0.844 53 Q CA 0.161 56.020 55.803 0.094 0.000 0.957 53 Q CB 0.436 29.229 28.738 0.091 0.000 1.127 53 Q HN 0.883 nan 8.270 nan 0.000 0.503 54 G N 2.350 111.187 108.800 0.060 0.000 2.760 54 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.246 54 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.246 54 G C -1.932 172.951 174.900 -0.029 0.000 1.359 54 G CA -0.180 44.944 45.100 0.039 0.000 0.861 54 G HN 0.113 nan 8.290 nan 0.000 0.541 55 P HA 0.181 nan 4.420 nan 0.000 0.227 55 P C 0.457 177.552 177.300 -0.341 0.000 1.161 55 P CA 0.799 63.701 63.100 -0.331 0.000 0.788 55 P CB 0.108 31.472 31.700 -0.559 0.000 0.822 56 F N 3.008 122.942 119.950 -0.027 0.000 2.404 56 F HA 0.373 4.900 4.527 -0.000 0.000 0.345 56 F C -1.481 174.250 175.800 -0.114 0.000 1.110 56 F CA -2.570 55.362 58.000 -0.113 0.000 1.130 56 F CB 0.336 39.183 39.000 -0.255 0.000 1.129 56 F HN -0.133 nan 8.300 nan 0.000 0.500 57 P HA 0.222 nan 4.420 nan 0.000 0.276 57 P C -0.614 176.663 177.300 -0.038 0.000 1.244 57 P CA -0.450 62.670 63.100 0.033 0.000 0.801 57 P CB 1.273 33.017 31.700 0.074 0.000 1.006 58 L N 2.834 124.035 121.223 -0.036 0.000 2.456 58 L HA 0.191 4.531 4.340 -0.000 0.000 0.272 58 L C -1.386 175.450 176.870 -0.057 0.000 1.189 58 L CA -1.479 53.321 54.840 -0.066 0.000 0.846 58 L CB -0.068 41.978 42.059 -0.023 0.000 1.111 58 L HN 0.363 nan 8.230 nan 0.000 0.475 59 P HA 0.135 nan 4.420 nan 0.000 0.276 59 P C -1.337 175.944 177.300 -0.031 0.000 1.252 59 P CA -0.654 62.409 63.100 -0.061 0.000 0.802 59 P CB 0.569 32.210 31.700 -0.098 0.000 1.035 60 K N 2.070 122.460 120.400 -0.016 0.000 2.416 60 K HA 0.203 4.523 4.320 -0.000 0.000 0.283 60 K C -1.754 174.829 176.600 -0.030 0.000 1.037 60 K CA -1.289 54.989 56.287 -0.014 0.000 0.995 60 K CB -0.671 31.827 32.500 -0.004 0.000 0.938 60 K HN 0.424 nan 8.250 nan 0.000 0.475 61 P HA -0.101 nan 4.420 nan 0.000 0.266 61 P C -0.970 176.287 177.300 -0.071 0.000 1.193 61 P CA 0.216 63.291 63.100 -0.041 0.000 0.770 61 P CB 0.463 32.148 31.700 -0.024 0.000 0.836 62 K N 0.228 120.560 120.400 -0.115 0.000 2.267 62 K HA 0.671 4.991 4.320 -0.000 0.000 0.246 62 K C -1.029 175.423 176.600 -0.246 0.000 0.954 62 K CA -0.772 55.394 56.287 -0.201 0.000 0.824 62 K CB 1.393 33.715 32.500 -0.296 0.000 1.167 62 K HN 0.191 nan 8.250 nan 0.000 0.431 63 T N 2.546 116.945 114.554 -0.259 0.000 2.809 63 T HA 0.386 4.736 4.350 -0.000 0.000 0.284 63 T C -1.020 173.551 174.700 -0.215 0.000 0.992 63 T CA -0.523 61.473 62.100 -0.173 0.000 0.957 63 T CB 0.091 68.921 68.868 -0.064 0.000 0.942 63 T HN 0.369 nan 8.240 nan 0.000 0.439 64 F N 2.885 122.831 119.950 -0.007 0.000 2.420 64 F HA 0.445 4.972 4.527 0.000 0.000 0.352 64 F C 0.764 176.556 175.800 -0.014 0.000 1.108 64 F CA -1.018 56.975 58.000 -0.012 0.000 1.162 64 F CB 0.461 39.453 39.000 -0.013 0.000 1.118 64 F HN 0.385 nan 8.300 nan 0.000 0.510 65 I N 5.379 126.039 120.570 0.151 0.000 2.363 65 I HA 0.127 4.297 4.170 -0.000 0.000 0.292 65 I C -0.137 176.017 176.117 0.061 0.000 1.075 65 I CA -0.157 61.191 61.300 0.080 0.000 1.333 65 I CB 0.112 38.135 38.000 0.039 0.000 1.415 65 I HN 0.383 nan 8.210 nan 0.000 0.502 66 L N 8.060 129.306 121.223 0.038 0.000 2.436 66 L HA 0.227 4.567 4.340 -0.000 0.000 0.265 66 L C -1.189 175.636 176.870 -0.076 0.000 1.168 66 L CA -1.420 53.411 54.840 -0.016 0.000 0.815 66 L CB 0.243 42.299 42.059 -0.005 0.000 1.109 66 L HN 0.390 nan 8.230 nan 0.000 0.462 67 P HA -0.076 nan 4.420 nan 0.000 0.220 67 P C 0.367 177.427 177.300 -0.400 0.000 1.152 67 P CA 1.218 64.095 63.100 -0.371 0.000 0.812 67 P CB 0.232 31.562 31.700 -0.617 0.000 0.792 68 H N -1.343 117.720 119.070 -0.011 0.000 2.505 68 H HA 0.401 4.957 4.556 0.000 0.000 0.260 68 H C 1.194 176.517 175.328 -0.008 0.000 1.232 68 H CA 0.116 56.154 56.048 -0.016 0.000 0.991 68 H CB -0.233 29.514 29.762 -0.025 0.000 1.729 68 H HN 0.112 nan 8.280 nan 0.000 0.561 69 G N 1.663 110.502 108.800 0.066 0.000 2.180 69 G HA2 -0.408 3.552 3.960 -0.000 0.000 0.263 69 G HA3 -0.408 3.552 3.960 -0.000 0.000 0.263 69 G C 1.374 176.302 174.900 0.047 0.000 0.989 69 G CA 0.536 45.664 45.100 0.048 0.000 0.692 69 G HN 0.403 nan 8.290 nan 0.000 0.526 70 R N -0.028 120.505 120.500 0.055 0.000 2.323 70 R HA 0.420 4.760 4.340 -0.000 0.000 0.198 70 R C 2.015 178.335 176.300 0.034 0.000 0.988 70 R CA 1.516 57.645 56.100 0.048 0.000 1.041 70 R CB -0.185 30.151 30.300 0.059 0.000 0.926 70 R HN 1.403 nan 8.270 nan 0.000 0.476 71 G N -1.139 107.679 108.800 0.030 0.000 2.715 71 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.221 71 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.221 71 G C -0.460 174.463 174.900 0.038 0.000 1.204 71 G CA -0.264 44.855 45.100 0.031 0.000 1.063 71 G HN 0.199 nan 8.290 nan 0.000 0.586 72 T N 0.016 114.598 114.554 0.046 0.000 2.956 72 T HA 0.600 4.950 4.350 -0.000 0.000 0.312 72 T C -1.676 173.073 174.700 0.082 0.000 1.151 72 T CA 0.002 62.141 62.100 0.064 0.000 1.024 72 T CB 1.763 70.659 68.868 0.046 0.000 1.140 72 T HN 1.329 nan 8.240 nan 0.000 0.473 73 L N 2.804 124.108 121.223 0.136 0.000 2.381 73 L HA 0.771 5.111 4.340 -0.000 0.000 0.274 73 L C -0.752 176.218 176.870 0.166 0.000 0.988 73 L CA 0.051 54.988 54.840 0.163 0.000 0.824 73 L CB 2.107 44.293 42.059 0.210 0.000 1.263 73 L HN 0.621 nan 8.230 nan 0.000 0.410 74 T N 4.965 119.580 114.554 0.101 0.000 2.809 74 T HA 0.699 5.049 4.350 -0.000 0.000 0.284 74 T C -0.960 173.776 174.700 0.060 0.000 0.992 74 T CA -0.406 61.726 62.100 0.053 0.000 0.957 74 T CB 1.128 70.010 68.868 0.022 0.000 0.942 74 T HN 0.537 nan 8.240 nan 0.000 0.439 75 V N 2.353 122.297 119.914 0.050 0.000 2.709 75 V HA 0.768 4.888 4.120 -0.000 0.000 0.308 75 V C -2.835 173.264 176.094 0.008 0.000 1.062 75 V CA -3.049 59.283 62.300 0.053 0.000 0.901 75 V CB 1.918 33.808 31.823 0.111 0.000 1.003 75 V HN 0.518 nan 8.190 nan 0.000 0.425 76 P HA 0.553 nan 4.420 nan 0.000 0.274 76 P C 0.030 177.347 177.300 0.028 0.000 1.231 76 P CA 0.511 63.628 63.100 0.028 0.000 0.790 76 P CB 1.661 33.375 31.700 0.024 0.000 0.951 77 G N 1.232 110.053 108.800 0.036 0.000 2.721 77 G HA2 0.546 4.506 3.960 -0.000 0.000 0.296 77 G HA3 0.546 4.506 3.960 -0.000 0.000 0.296 77 G C -3.116 171.801 174.900 0.028 0.000 1.383 77 G CA -1.222 43.896 45.100 0.030 0.000 0.788 77 G HN 0.233 nan 8.290 nan 0.000 0.500 78 P HA 0.208 nan 4.420 nan 0.000 0.261 78 P C -0.611 176.697 177.300 0.014 0.000 1.203 78 P CA 0.234 63.344 63.100 0.017 0.000 0.767 78 P CB 0.575 32.283 31.700 0.014 0.000 0.785 79 E N 2.121 122.326 120.200 0.009 0.000 2.167 79 E HA 0.363 4.713 4.350 -0.000 0.000 0.284 79 E C -0.150 176.443 176.600 -0.012 0.000 1.016 79 E CA -0.054 56.346 56.400 -0.001 0.000 0.817 79 E CB 1.118 30.815 29.700 -0.006 0.000 1.080 79 E HN 0.490 nan 8.360 nan 0.000 0.397 80 S N 2.290 117.981 115.700 -0.015 0.000 2.535 80 S HA 0.260 4.730 4.470 -0.000 0.000 0.272 80 S C -0.635 173.945 174.600 -0.033 0.000 1.149 80 S CA -1.117 57.068 58.200 -0.025 0.000 0.888 80 S CB 1.655 64.845 63.200 -0.016 0.000 1.110 80 S HN 0.222 nan 8.310 nan 0.000 0.463 81 E N 2.042 122.209 120.200 -0.055 0.000 2.265 81 E HA 0.138 4.488 4.350 -0.000 0.000 0.272 81 E C -0.689 175.877 176.600 -0.056 0.000 1.067 81 E CA -0.136 56.217 56.400 -0.078 0.000 0.900 81 E CB 0.287 29.914 29.700 -0.121 0.000 1.017 81 E HN 0.578 nan 8.360 nan 0.000 0.431 82 D N 4.243 124.625 120.400 -0.030 0.000 3.134 82 D HA 0.079 4.719 4.640 -0.000 0.000 0.248 82 D C 0.419 176.728 176.300 0.015 0.000 1.273 82 D CA 0.084 54.087 54.000 0.005 0.000 0.904 82 D CB 0.031 40.852 40.800 0.035 0.000 1.089 82 D HN 0.414 nan 8.370 nan 0.000 0.478 83 R N -1.288 119.188 120.500 -0.040 0.000 2.709 83 R HA 0.545 4.885 4.340 -0.000 0.000 0.270 83 R C -3.315 172.933 176.300 -0.086 0.000 1.038 83 R CA -1.373 54.695 56.100 -0.052 0.000 0.872 83 R CB 0.195 30.383 30.300 -0.185 0.000 1.259 83 R HN -0.256 nan 8.270 nan 0.000 0.473 84 P HA 0.384 nan 4.420 nan 0.000 0.288 84 P C -0.718 176.526 177.300 -0.093 0.000 1.267 84 P CA -0.711 62.353 63.100 -0.060 0.000 0.815 84 P CB 0.719 32.406 31.700 -0.022 0.000 0.989 85 I N 1.850 122.364 120.570 -0.093 0.000 2.307 85 I HA 0.287 4.457 4.170 -0.000 0.000 0.289 85 I C 0.577 176.652 176.117 -0.069 0.000 1.021 85 I CA -1.114 60.123 61.300 -0.105 0.000 1.224 85 I CB 0.578 38.506 38.000 -0.120 0.000 1.376 85 I HN 0.396 nan 8.210 nan 0.000 0.470 86 A N 8.697 131.484 122.820 -0.056 0.000 3.056 86 A HA 0.603 4.923 4.320 -0.000 0.000 0.274 86 A C -0.064 177.505 177.584 -0.025 0.000 1.661 86 A CA -0.056 51.961 52.037 -0.033 0.000 1.363 86 A CB -0.435 18.551 19.000 -0.024 0.000 1.139 86 A HN 0.685 nan 8.150 nan 0.000 0.598 87 L N 0.466 121.677 121.223 -0.020 0.000 2.409 87 L HA 0.814 5.154 4.340 -0.000 0.000 0.262 87 L C -0.040 176.846 176.870 0.027 0.000 0.992 87 L CA -0.685 54.161 54.840 0.011 0.000 0.817 87 L CB 2.369 44.435 42.059 0.012 0.000 1.350 87 L HN 0.435 nan 8.230 nan 0.000 0.411 88 A N 1.717 124.578 122.820 0.069 0.000 2.414 88 A HA 0.678 4.998 4.320 -0.000 0.000 0.306 88 A C -0.688 176.991 177.584 0.157 0.000 1.054 88 A CA -0.679 51.408 52.037 0.082 0.000 0.724 88 A CB 1.599 20.626 19.000 0.044 0.000 1.267 88 A HN 0.748 nan 8.150 nan 0.000 0.418 89 R N 0.435 121.052 120.500 0.195 0.000 2.638 89 R HA 0.149 4.489 4.340 -0.000 0.000 0.268 89 R C 0.783 177.112 176.300 0.049 0.000 1.006 89 R CA 1.187 57.403 56.100 0.193 0.000 1.088 89 R CB 0.340 30.734 30.300 0.157 0.000 0.950 89 R HN 0.855 nan 8.270 nan 0.000 0.419 90 T N -1.290 113.251 114.554 -0.021 0.000 3.129 90 T HA 0.481 4.831 4.350 -0.000 0.000 0.267 90 T C 0.011 174.640 174.700 -0.118 0.000 1.018 90 T CA -0.080 61.989 62.100 -0.052 0.000 0.903 90 T CB 0.623 69.464 68.868 -0.045 0.000 1.067 90 T HN 0.587 nan 8.240 nan 0.000 0.549 91 A N 0.614 123.368 122.820 -0.111 0.000 2.601 91 A HA 0.624 4.944 4.320 -0.000 0.000 0.291 91 A C 0.482 178.014 177.584 -0.086 0.000 1.075 91 A CA -0.291 51.625 52.037 -0.202 0.000 0.671 91 A CB 0.648 19.369 19.000 -0.465 0.000 1.277 91 A HN 0.604 nan 8.150 nan 0.000 0.417 92 V N -0.980 118.877 119.914 -0.095 0.000 3.623 92 V HA 0.335 4.455 4.120 -0.000 0.000 0.271 92 V C 0.523 176.626 176.094 0.015 0.000 1.248 92 V CA 1.088 63.370 62.300 -0.030 0.000 1.156 92 V CB -1.329 30.471 31.823 -0.038 0.000 0.870 92 V HN 1.227 nan 8.190 nan 0.000 0.453 93 S N -1.437 114.293 115.700 0.049 0.000 2.627 93 S HA 0.517 4.987 4.470 -0.000 0.000 0.283 93 S C -0.583 174.140 174.600 0.205 0.000 1.127 93 S CA -0.745 57.525 58.200 0.117 0.000 0.863 93 S CB 1.736 65.010 63.200 0.123 0.000 1.121 93 S HN 0.311 nan 8.310 nan 0.000 0.479 94 E N -0.030 120.260 120.200 0.150 0.000 2.534 94 E HA 0.290 4.640 4.350 -0.000 0.000 0.264 94 E C 1.090 177.750 176.600 0.101 0.000 0.981 94 E CA 1.682 58.156 56.400 0.124 0.000 0.948 94 E CB 0.328 30.068 29.700 0.066 0.000 0.934 94 E HN 1.210 nan 8.360 nan 0.000 0.459 95 G N 2.706 111.514 108.800 0.014 0.000 2.192 95 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.193 95 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.193 95 G C -0.264 174.350 174.900 -0.478 0.000 0.999 95 G CA -0.492 44.478 45.100 -0.216 0.000 0.659 95 G HN 0.381 nan 8.290 nan 0.000 0.503 96 F N 0.965 120.840 119.950 -0.124 0.000 2.497 96 F HA 0.661 5.188 4.527 -0.000 0.000 0.331 96 F C -1.761 173.825 175.800 -0.356 0.000 1.060 96 F CA -2.430 55.460 58.000 -0.183 0.000 0.989 96 F CB 1.123 40.030 39.000 -0.155 0.000 1.245 96 F HN -0.199 nan 8.300 nan 0.000 0.486 97 P HA 0.043 nan 4.420 nan 0.000 0.266 97 P C -1.497 175.610 177.300 -0.322 0.000 1.193 97 P CA 0.239 63.254 63.100 -0.142 0.000 0.770 97 P CB 0.175 31.869 31.700 -0.010 0.000 0.836 98 H N 0.297 119.398 119.070 0.052 0.000 2.638 98 H HA 0.538 5.094 4.556 -0.000 0.000 0.303 98 H C 0.129 175.476 175.328 0.031 0.000 1.034 98 H CA -0.679 55.392 56.048 0.037 0.000 1.225 98 H CB 0.719 30.493 29.762 0.019 0.000 1.394 98 H HN 0.407 nan 8.280 nan 0.000 0.477 99 A N 4.799 127.680 122.820 0.101 0.000 2.462 99 A HA 0.263 4.583 4.320 -0.000 0.000 0.243 99 A C -2.239 175.380 177.584 0.058 0.000 1.076 99 A CA -1.332 50.746 52.037 0.069 0.000 0.773 99 A CB -0.122 18.904 19.000 0.043 0.000 1.010 99 A HN 0.455 nan 8.150 nan 0.000 0.493 100 P HA 0.070 nan 4.420 nan 0.000 0.264 100 P C 0.869 178.164 177.300 -0.009 0.000 1.193 100 P CA 0.509 63.605 63.100 -0.007 0.000 0.763 100 P CB 0.570 32.234 31.700 -0.059 0.000 0.810 101 T N -0.212 114.335 114.554 -0.011 0.000 3.107 101 T HA 0.325 4.675 4.350 -0.000 0.000 0.249 101 T C 0.936 175.627 174.700 -0.016 0.000 1.096 101 T CA 0.534 62.629 62.100 -0.008 0.000 1.012 101 T CB -0.140 68.726 68.868 -0.003 0.000 0.977 101 T HN 0.424 nan 8.240 nan 0.000 0.527 102 G N 0.484 109.266 108.800 -0.030 0.000 3.265 102 G HA2 0.450 4.410 3.960 -0.000 0.000 0.171 102 G HA3 0.450 4.410 3.960 -0.000 0.000 0.171 102 G C -1.675 173.189 174.900 -0.059 0.000 1.110 102 G CA -0.413 44.668 45.100 -0.033 0.000 0.855 102 G HN 0.225 nan 8.290 nan 0.000 0.658 103 D N 1.176 121.540 120.400 -0.061 0.000 2.359 103 D HA 0.411 5.051 4.640 -0.000 0.000 0.230 103 D C -1.080 175.130 176.300 -0.150 0.000 1.118 103 D CA -2.273 51.667 54.000 -0.100 0.000 0.844 103 D CB 2.035 42.807 40.800 -0.047 0.000 1.059 103 D HN -0.049 nan 8.370 nan 0.000 0.493 104 P HA -0.182 nan 4.420 nan 0.000 0.218 104 P C 1.676 178.812 177.300 -0.274 0.000 1.148 104 P CA 0.883 63.743 63.100 -0.399 0.000 0.822 104 P CB 0.255 31.391 31.700 -0.940 0.000 0.784 105 M N 0.108 119.543 119.600 -0.275 0.000 2.059 105 M HA -0.134 4.346 4.480 -0.000 0.000 0.259 105 M C 2.196 178.575 176.300 0.132 0.000 1.072 105 M CA 1.906 57.162 55.300 -0.074 0.000 1.117 105 M CB -1.379 31.176 32.600 -0.074 0.000 1.320 105 M HN -0.024 nan 8.290 nan 0.000 0.408 106 K N -0.050 120.415 120.400 0.108 0.000 2.097 106 K HA -0.145 4.175 4.320 -0.000 0.000 0.205 106 K C 1.505 178.190 176.600 0.142 0.000 1.050 106 K CA 1.165 57.535 56.287 0.138 0.000 0.938 106 K CB -0.010 32.536 32.500 0.076 0.000 0.718 106 K HN 0.257 nan 8.250 nan 0.000 0.442 107 D N -0.617 119.834 120.400 0.086 0.000 2.234 107 D HA -0.014 4.626 4.640 -0.000 0.000 0.205 107 D C 0.642 177.022 176.300 0.134 0.000 0.962 107 D CA 1.054 55.106 54.000 0.087 0.000 0.855 107 D CB 0.189 40.994 40.800 0.009 0.000 0.951 107 D HN 0.357 nan 8.370 nan 0.000 0.500 108 G N 0.801 109.693 108.800 0.154 0.000 2.401 108 G HA2 -0.116 3.844 3.960 -0.000 0.000 0.283 108 G HA3 -0.116 3.844 3.960 -0.000 0.000 0.283 108 G C 0.148 175.023 174.900 -0.041 0.000 1.117 108 G CA 0.317 45.517 45.100 0.167 0.000 1.051 108 G HN 0.432 nan 8.290 nan 0.000 0.510 109 V N -1.929 117.981 119.914 -0.007 0.000 3.001 109 V HA 1.017 5.137 4.120 -0.000 0.000 0.314 109 V C 1.412 177.554 176.094 0.081 0.000 1.099 109 V CA 0.266 62.558 62.300 -0.014 0.000 0.989 109 V CB 1.396 33.202 31.823 -0.028 0.000 1.040 109 V HN 2.401 nan 8.190 nan 0.000 0.434 110 G N 3.153 111.995 108.800 0.069 0.000 2.556 110 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.283 110 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.283 110 G C -1.153 173.798 174.900 0.085 0.000 1.177 110 G CA 0.392 45.557 45.100 0.109 0.000 0.978 110 G HN 0.872 nan 8.290 nan 0.000 0.554 111 P HA 0.170 nan 4.420 nan 0.000 0.221 111 P C 1.433 178.780 177.300 0.079 0.000 1.145 111 P CA 2.549 65.664 63.100 0.025 0.000 0.795 111 P CB -0.212 31.430 31.700 -0.097 0.000 0.775 112 A N -1.297 121.625 122.820 0.169 0.000 2.307 112 A HA 0.205 4.525 4.320 -0.000 0.000 0.218 112 A C 1.047 178.726 177.584 0.159 0.000 1.228 112 A CA -0.011 52.114 52.037 0.147 0.000 0.857 112 A CB -0.713 18.373 19.000 0.144 0.000 0.897 112 A HN 0.060 nan 8.150 nan 0.000 0.495 113 S N 1.490 117.245 115.700 0.092 0.000 2.563 113 S HA 0.283 4.753 4.470 -0.000 0.000 0.284 113 S C -0.156 174.518 174.600 0.124 0.000 1.331 113 S CA 0.110 58.317 58.200 0.011 0.000 1.047 113 S CB 0.065 63.239 63.200 -0.043 0.000 0.859 113 S HN 0.628 nan 8.310 nan 0.000 0.514 114 W N 1.980 123.294 121.300 0.023 0.000 2.962 114 W HA 0.696 5.356 4.660 -0.000 0.000 0.341 114 W C -0.927 175.597 176.519 0.009 0.000 1.155 114 W CA -1.254 56.102 57.345 0.019 0.000 1.165 114 W CB 0.406 29.880 29.460 0.023 0.000 1.435 114 W HN 0.497 nan 8.180 nan 0.000 0.546 115 V N 1.341 121.409 119.914 0.257 0.000 2.612 115 V HA 0.782 4.902 4.120 -0.000 0.000 0.301 115 V C 0.243 176.582 176.094 0.408 0.000 1.046 115 V CA -0.509 61.887 62.300 0.159 0.000 0.946 115 V CB 1.201 33.060 31.823 0.061 0.000 1.003 115 V HN 0.897 nan 8.190 nan 0.000 0.459 116 A N 6.357 129.363 122.820 0.310 0.000 3.030 116 A HA 0.343 4.663 4.320 -0.000 0.000 0.273 116 A C 0.857 178.549 177.584 0.180 0.000 1.841 116 A CA -0.291 51.958 52.037 0.353 0.000 1.479 116 A CB -0.941 18.220 19.000 0.268 0.000 1.048 116 A HN 0.854 nan 8.150 nan 0.000 0.612 117 R N 0.682 121.278 120.500 0.159 0.000 2.747 117 R HA 0.207 4.547 4.340 -0.000 0.000 0.278 117 R C 0.026 176.366 176.300 0.067 0.000 1.153 117 R CA -0.467 55.687 56.100 0.090 0.000 1.206 117 R CB 0.442 30.787 30.300 0.075 0.000 1.161 117 R HN 0.614 nan 8.270 nan 0.000 0.589 118 R N 0.827 121.355 120.500 0.045 0.000 2.623 118 R HA -0.066 4.274 4.340 -0.000 0.000 0.271 118 R C 0.129 176.441 176.300 0.021 0.000 1.043 118 R CA 0.141 56.261 56.100 0.033 0.000 1.083 118 R CB 0.179 30.496 30.300 0.029 0.000 0.974 118 R HN 0.483 nan 8.270 nan 0.000 0.436 119 D N 2.927 123.334 120.400 0.012 0.000 3.060 119 D HA 0.115 4.755 4.640 -0.000 0.000 0.245 119 D C -0.703 175.595 176.300 -0.002 0.000 1.274 119 D CA 0.115 54.112 54.000 -0.006 0.000 0.864 119 D CB 0.095 40.886 40.800 -0.014 0.000 1.073 119 D HN 0.126 nan 8.370 nan 0.000 0.473 120 L N 0.988 122.215 121.223 0.007 0.000 2.301 120 L HA 0.596 4.936 4.340 -0.000 0.000 0.264 120 L C -2.240 174.640 176.870 0.017 0.000 1.016 120 L CA -2.131 52.716 54.840 0.011 0.000 0.821 120 L CB 1.429 43.499 42.059 0.018 0.000 1.346 120 L HN -0.075 nan 8.230 nan 0.000 0.429 121 P HA 0.156 nan 4.420 nan 0.000 0.276 121 P C -0.537 176.788 177.300 0.042 0.000 1.244 121 P CA -0.510 62.611 63.100 0.036 0.000 0.801 121 P CB 1.155 32.882 31.700 0.044 0.000 1.006 122 E N 1.025 121.258 120.200 0.055 0.000 2.360 122 E HA 0.203 4.553 4.350 -0.000 0.000 0.269 122 E C -0.643 175.994 176.600 0.061 0.000 1.022 122 E CA -0.292 56.145 56.400 0.062 0.000 0.887 122 E CB 0.189 29.927 29.700 0.064 0.000 0.990 122 E HN 0.335 nan 8.360 nan 0.000 0.426 123 L N 3.536 124.802 121.223 0.071 0.000 2.331 123 L HA 0.310 4.650 4.340 -0.000 0.000 0.275 123 L C 0.260 177.195 176.870 0.109 0.000 1.022 123 L CA -1.168 53.685 54.840 0.021 0.000 0.812 123 L CB 1.319 43.261 42.059 -0.195 0.000 1.257 123 L HN 0.628 nan 8.230 nan 0.000 0.435 124 D N 1.041 121.493 120.400 0.087 0.000 2.356 124 D HA 0.082 4.722 4.640 -0.000 0.000 0.258 124 D C 1.339 177.726 176.300 0.146 0.000 1.279 124 D CA -0.010 54.068 54.000 0.131 0.000 1.016 124 D CB 0.353 41.264 40.800 0.185 0.000 1.107 124 D HN 0.562 nan 8.370 nan 0.000 0.544 125 G N -1.761 107.060 108.800 0.034 0.000 2.432 125 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.219 125 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.219 125 G C 0.997 175.834 174.900 -0.104 0.000 1.135 125 G CA 0.855 45.895 45.100 -0.098 0.000 0.767 125 G HN 0.641 nan 8.290 nan 0.000 0.550 126 H N -0.677 118.442 119.070 0.081 0.000 2.539 126 H HA 0.375 4.931 4.556 -0.000 0.000 0.267 126 H C 1.987 177.117 175.328 -0.331 0.000 0.982 126 H CA 0.369 56.402 56.048 -0.025 0.000 1.146 126 H CB 0.450 30.271 29.762 0.098 0.000 1.382 126 H HN 0.419 nan 8.280 nan 0.000 0.577 127 G N 0.094 108.698 108.800 -0.326 0.000 2.176 127 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.232 127 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.232 127 G C -0.237 174.330 174.900 -0.554 0.000 0.986 127 G CA -0.355 44.338 45.100 -0.678 0.000 0.643 127 G HN 0.454 nan 8.290 nan 0.000 0.522 128 H N 0.613 119.638 119.070 -0.075 0.000 2.481 128 H HA 0.361 4.917 4.556 -0.000 0.000 0.339 128 H C 0.541 175.843 175.328 -0.044 0.000 1.131 128 H CA -0.753 55.266 56.048 -0.048 0.000 1.301 128 H CB 0.568 30.323 29.762 -0.013 0.000 1.476 128 H HN 0.121 nan 8.280 nan 0.000 0.529 129 N N 1.885 120.629 118.700 0.075 0.000 2.223 129 N HA -0.118 4.622 4.740 -0.000 0.000 0.271 129 N C 1.363 176.905 175.510 0.054 0.000 1.315 129 N CA 0.341 53.418 53.050 0.046 0.000 0.835 129 N CB 0.751 39.254 38.487 0.027 0.000 1.066 129 N HN 0.605 nan 8.380 nan 0.000 0.486 130 K N 2.590 123.026 120.400 0.060 0.000 2.097 130 K HA 0.010 4.330 4.320 -0.000 0.000 0.206 130 K C -0.018 176.608 176.600 0.043 0.000 1.049 130 K CA 0.966 57.288 56.287 0.059 0.000 0.933 130 K CB 0.170 32.714 32.500 0.072 0.000 0.717 130 K HN 0.544 nan 8.250 nan 0.000 0.442 131 I N 2.792 123.412 120.570 0.083 0.000 2.390 131 I HA 0.191 4.361 4.170 -0.000 0.000 0.283 131 I C -0.674 175.502 176.117 0.099 0.000 1.016 131 I CA -0.763 60.622 61.300 0.141 0.000 1.151 131 I CB 1.549 39.725 38.000 0.293 0.000 1.293 131 I HN -0.044 nan 8.210 nan 0.000 0.458 132 K N 7.064 127.419 120.400 -0.075 0.000 2.118 132 K HA 0.534 4.854 4.320 -0.000 0.000 0.254 132 K C -2.564 173.711 176.600 -0.542 0.000 0.961 132 K CA -1.774 54.329 56.287 -0.307 0.000 0.876 132 K CB 1.769 34.094 32.500 -0.291 0.000 1.077 132 K HN 0.181 nan 8.250 nan 0.000 0.440 133 P HA 0.021 nan 4.420 nan 0.000 0.269 133 P C 0.459 177.471 177.300 -0.480 0.000 1.209 133 P CA 0.037 62.437 63.100 -1.167 0.000 0.776 133 P CB 0.673 31.569 31.700 -1.341 0.000 0.876 134 M N 2.470 121.915 119.600 -0.259 0.000 2.229 134 M HA -0.171 4.309 4.480 -0.000 0.000 0.264 134 M C 2.105 178.361 176.300 -0.075 0.000 1.063 134 M CA 1.851 57.088 55.300 -0.104 0.000 1.114 134 M CB -0.312 32.296 32.600 0.014 0.000 1.387 134 M HN 0.329 nan 8.290 nan 0.000 0.420 135 K N 0.080 120.421 120.400 -0.099 0.000 2.074 135 K HA -0.151 4.169 4.320 -0.000 0.000 0.209 135 K C 1.448 177.996 176.600 -0.087 0.000 1.048 135 K CA 1.862 58.106 56.287 -0.072 0.000 0.926 135 K CB -0.697 31.758 32.500 -0.074 0.000 0.713 135 K HN 0.304 nan 8.250 nan 0.000 0.444 136 A N 0.780 123.509 122.820 -0.152 0.000 2.238 136 A HA 0.357 4.677 4.320 -0.000 0.000 0.208 136 A C 0.781 178.293 177.584 -0.120 0.000 1.177 136 A CA 0.303 52.254 52.037 -0.142 0.000 0.804 136 A CB -0.168 18.714 19.000 -0.197 0.000 0.823 136 A HN 0.462 nan 8.150 nan 0.000 0.482 137 A N 0.412 123.176 122.820 -0.094 0.000 2.293 137 A HA 0.679 4.999 4.320 -0.000 0.000 0.312 137 A C 0.228 177.885 177.584 0.122 0.000 1.309 137 A CA 0.102 52.108 52.037 -0.052 0.000 0.839 137 A CB 0.131 19.009 19.000 -0.202 0.000 1.155 137 A HN 0.946 nan 8.150 nan 0.000 0.501 138 A N 1.789 124.681 122.820 0.120 0.000 2.354 138 A HA 0.606 4.926 4.320 -0.000 0.000 0.281 138 A C 1.349 179.034 177.584 0.168 0.000 1.174 138 A CA 0.526 52.629 52.037 0.111 0.000 0.828 138 A CB -0.255 18.768 19.000 0.038 0.000 1.099 138 A HN 2.550 nan 8.150 nan 0.000 0.516 139 G N 1.509 110.380 108.800 0.119 0.000 2.278 139 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.210 139 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.210 139 G C -0.002 174.904 174.900 0.009 0.000 1.000 139 G CA -0.164 44.952 45.100 0.028 0.000 0.635 139 G HN 0.608 nan 8.290 nan 0.000 0.495 140 F N 4.420 124.424 119.950 0.089 0.000 2.444 140 F HA 0.574 5.101 4.527 0.000 0.000 0.360 140 F C 1.090 176.961 175.800 0.117 0.000 1.106 140 F CA -0.102 57.932 58.000 0.057 0.000 1.170 140 F CB 0.629 39.627 39.000 -0.004 0.000 1.113 140 F HN 0.362 nan 8.300 nan 0.000 0.521 141 H N 1.431 120.523 119.070 0.037 0.000 2.821 141 H HA 0.479 5.035 4.556 -0.000 0.000 0.373 141 H C -0.778 174.582 175.328 0.053 0.000 1.165 141 H CA -1.341 54.732 56.048 0.042 0.000 1.154 141 H CB 0.513 30.273 29.762 -0.003 0.000 1.765 141 H HN 0.220 nan 8.280 nan 0.000 0.549 142 V N 1.996 121.969 119.914 0.099 0.000 2.644 142 V HA -0.112 4.008 4.120 -0.000 0.000 0.305 142 V C 1.254 177.375 176.094 0.045 0.000 1.053 142 V CA 0.986 63.316 62.300 0.050 0.000 1.186 142 V CB 0.891 32.759 31.823 0.075 0.000 0.895 142 V HN 0.998 nan 8.190 nan 0.000 0.490 143 S N 2.775 118.464 115.700 -0.018 0.000 2.691 143 S HA 0.578 5.048 4.470 -0.000 0.000 0.241 143 S C 0.416 175.030 174.600 0.023 0.000 1.077 143 S CA 0.583 58.775 58.200 -0.014 0.000 0.900 143 S CB 0.413 63.548 63.200 -0.109 0.000 0.805 143 S HN 1.044 nan 8.310 nan 0.000 0.529 144 A N -0.411 122.417 122.820 0.014 0.000 2.566 144 A HA 0.747 5.067 4.320 -0.000 0.000 0.292 144 A C 0.310 177.908 177.584 0.022 0.000 1.112 144 A CA -0.145 51.904 52.037 0.019 0.000 0.707 144 A CB 0.608 19.615 19.000 0.012 0.000 1.302 144 A HN 1.467 nan 8.150 nan 0.000 0.409 145 G N 0.004 108.818 108.800 0.022 0.000 2.829 145 G HA2 0.220 4.180 3.960 -0.000 0.000 0.628 145 G HA3 0.220 4.180 3.960 -0.000 0.000 0.628 145 G C -0.239 174.678 174.900 0.029 0.000 1.412 145 G CA 0.105 45.219 45.100 0.024 0.000 0.864 145 G HN 1.845 nan 8.290 nan 0.000 0.544 146 K N 0.511 120.929 120.400 0.029 0.000 2.416 146 K HA 0.265 4.585 4.320 -0.000 0.000 0.283 146 K C 0.591 177.215 176.600 0.040 0.000 1.037 146 K CA -0.109 56.198 56.287 0.033 0.000 0.995 146 K CB 0.451 32.970 32.500 0.032 0.000 0.938 146 K HN 0.634 nan 8.250 nan 0.000 0.475 147 N N 6.077 124.802 118.700 0.043 0.000 2.431 147 N HA 0.068 4.808 4.740 -0.000 0.000 0.265 147 N C -1.862 173.679 175.510 0.051 0.000 1.184 147 N CA -1.892 51.188 53.050 0.050 0.000 0.943 147 N CB 0.980 39.498 38.487 0.052 0.000 1.080 147 N HN 0.511 nan 8.380 nan 0.000 0.477 148 P HA 0.057 nan 4.420 nan 0.000 0.235 148 P C 0.422 177.759 177.300 0.061 0.000 1.177 148 P CA 0.351 63.487 63.100 0.060 0.000 0.785 148 P CB 0.402 32.142 31.700 0.068 0.000 0.885 149 I N 0.752 121.361 120.570 0.065 0.000 2.664 149 I HA 0.093 4.263 4.170 -0.000 0.000 0.284 149 I C 1.628 177.775 176.117 0.050 0.000 1.154 149 I CA 1.302 62.641 61.300 0.064 0.000 1.402 149 I CB -0.600 37.440 38.000 0.066 0.000 1.395 149 I HN 0.195 nan 8.210 nan 0.000 0.545 150 G N 4.976 113.803 108.800 0.046 0.000 2.278 150 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.210 150 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.210 150 G C -0.021 174.897 174.900 0.030 0.000 1.000 150 G CA -0.738 44.383 45.100 0.034 0.000 0.635 150 G HN 0.362 nan 8.290 nan 0.000 0.495 151 L N 3.829 125.074 121.223 0.036 0.000 2.453 151 L HA 0.397 4.737 4.340 -0.000 0.000 0.272 151 L C -1.153 175.732 176.870 0.026 0.000 1.182 151 L CA -1.709 53.151 54.840 0.033 0.000 0.858 151 L CB 0.063 42.147 42.059 0.042 0.000 1.120 151 L HN 0.119 nan 8.230 nan 0.000 0.474 152 P HA 0.126 nan 4.420 nan 0.000 0.274 152 P C -0.954 176.344 177.300 -0.002 0.000 1.231 152 P CA -0.251 62.847 63.100 -0.003 0.000 0.790 152 P CB 1.043 32.738 31.700 -0.008 0.000 0.951 153 V N 3.143 123.032 119.914 -0.042 0.000 2.459 153 V HA 0.441 4.561 4.120 -0.000 0.000 0.295 153 V C 0.662 176.682 176.094 -0.124 0.000 1.029 153 V CA -0.600 61.671 62.300 -0.049 0.000 0.874 153 V CB 1.358 33.160 31.823 -0.037 0.000 0.985 153 V HN 0.543 nan 8.190 nan 0.000 0.438 154 R N 2.031 122.492 120.500 -0.065 0.000 2.732 154 R HA 0.735 5.075 4.340 -0.000 0.000 0.278 154 R C 0.253 176.475 176.300 -0.132 0.000 0.976 154 R CA -0.237 55.816 56.100 -0.078 0.000 0.963 154 R CB 1.938 32.276 30.300 0.063 0.000 1.150 154 R HN 0.895 nan 8.270 nan 0.000 0.478 155 G N 0.052 108.816 108.800 -0.060 0.000 2.557 155 G HA2 0.202 4.162 3.960 -0.000 0.000 0.302 155 G HA3 0.202 4.162 3.960 -0.000 0.000 0.302 155 G C 0.920 175.798 174.900 -0.036 0.000 1.311 155 G CA -0.347 44.785 45.100 0.053 0.000 1.030 155 G HN 0.930 nan 8.290 nan 0.000 0.509 156 C N -0.774 118.548 119.300 0.037 0.000 2.450 156 C HA 0.114 4.574 4.460 -0.000 0.000 0.279 156 C C 0.876 175.932 174.990 0.110 0.000 1.335 156 C CA 0.313 59.387 59.018 0.094 0.000 1.749 156 C CB -1.065 26.721 27.740 0.076 0.000 1.963 156 C HN 0.652 nan 8.230 nan 0.000 0.501 157 D N 1.900 122.353 120.400 0.088 0.000 2.382 157 D HA 0.143 4.783 4.640 -0.000 0.000 0.245 157 D C 0.126 176.475 176.300 0.081 0.000 1.120 157 D CA -0.492 53.554 54.000 0.077 0.000 0.890 157 D CB 0.662 41.500 40.800 0.064 0.000 1.201 157 D HN 0.487 nan 8.370 nan 0.000 0.433 158 L N 1.095 122.364 121.223 0.076 0.000 2.922 158 L HA 0.108 4.448 4.340 -0.000 0.000 0.244 158 L C 0.620 177.522 176.870 0.052 0.000 1.324 158 L CA 0.004 54.896 54.840 0.087 0.000 1.172 158 L CB -0.624 41.481 42.059 0.078 0.000 1.545 158 L HN 0.196 nan 8.230 nan 0.000 0.438 159 E N 0.550 120.768 120.200 0.030 0.000 2.222 159 E HA 0.459 4.809 4.350 -0.000 0.000 0.272 159 E C -0.073 176.498 176.600 -0.048 0.000 0.982 159 E CA -0.721 55.676 56.400 -0.005 0.000 0.842 159 E CB 2.500 32.196 29.700 -0.008 0.000 1.144 159 E HN 0.106 nan 8.360 nan 0.000 0.397 160 I N 1.454 121.983 120.570 -0.068 0.000 2.474 160 I HA 0.119 4.289 4.170 -0.000 0.000 0.287 160 I C 0.977 176.967 176.117 -0.212 0.000 1.048 160 I CA 0.019 61.246 61.300 -0.122 0.000 1.383 160 I CB 1.275 39.226 38.000 -0.081 0.000 1.412 160 I HN 0.563 nan 8.210 nan 0.000 0.531 161 A N 4.563 127.150 122.820 -0.389 0.000 2.013 161 A HA 0.615 4.935 4.320 -0.000 0.000 0.204 161 A C 0.895 178.224 177.584 -0.425 0.000 1.262 161 A CA 0.736 52.413 52.037 -0.600 0.000 0.800 161 A CB 0.283 18.334 19.000 -1.581 0.000 0.909 161 A HN 0.845 nan 8.150 nan 0.000 0.472 162 G N -0.620 107.983 108.800 -0.328 0.000 2.604 162 G HA2 0.500 4.460 3.960 -0.000 0.000 0.242 162 G HA3 0.500 4.460 3.960 -0.000 0.000 0.242 162 G C -1.436 173.408 174.900 -0.094 0.000 1.208 162 G CA 0.079 45.079 45.100 -0.168 0.000 0.912 162 G HN 0.718 nan 8.290 nan 0.000 0.502 163 K N -1.129 119.248 120.400 -0.038 0.000 2.568 163 K HA 0.636 4.956 4.320 -0.000 0.000 0.273 163 K C -1.493 175.124 176.600 0.028 0.000 0.951 163 K CA -0.839 55.445 56.287 -0.005 0.000 0.854 163 K CB 2.061 34.559 32.500 -0.003 0.000 1.424 163 K HN 0.448 nan 8.250 nan 0.000 0.427 164 V N 2.974 122.914 119.914 0.044 0.000 2.488 164 V HA 0.111 4.231 4.120 -0.000 0.000 0.277 164 V C 0.975 177.111 176.094 0.070 0.000 1.046 164 V CA -0.095 62.247 62.300 0.069 0.000 0.986 164 V CB 0.932 32.801 31.823 0.078 0.000 0.989 164 V HN 0.739 nan 8.190 nan 0.000 0.475 165 V N -0.309 119.658 119.914 0.088 0.000 3.604 165 V HA 0.535 4.655 4.120 -0.000 0.000 0.277 165 V C 0.101 176.257 176.094 0.103 0.000 1.399 165 V CA 0.394 62.743 62.300 0.082 0.000 1.034 165 V CB 0.681 32.548 31.823 0.074 0.000 0.824 165 V HN 0.787 nan 8.190 nan 0.000 0.439 166 D N -0.961 119.527 120.400 0.148 0.000 2.710 166 D HA 0.499 5.139 4.640 -0.000 0.000 0.276 166 D C -1.636 174.809 176.300 0.241 0.000 1.267 166 D CA -0.382 53.717 54.000 0.165 0.000 0.772 166 D CB 2.145 43.035 40.800 0.151 0.000 1.299 166 D HN 0.137 nan 8.370 nan 0.000 0.421 167 I N 1.722 122.423 120.570 0.218 0.000 2.389 167 I HA 0.342 4.512 4.170 -0.000 0.000 0.288 167 I C -0.669 175.636 176.117 0.315 0.000 0.999 167 I CA -0.728 60.727 61.300 0.259 0.000 1.129 167 I CB 1.153 39.249 38.000 0.160 0.000 1.288 167 I HN 0.220 nan 8.210 nan 0.000 0.444 168 W N 7.153 128.512 121.300 0.098 0.000 2.322 168 W HA 0.464 5.124 4.660 -0.000 0.000 0.307 168 W C -0.036 176.529 176.519 0.077 0.000 1.220 168 W CA -0.645 56.757 57.345 0.094 0.000 1.210 168 W CB 0.976 30.533 29.460 0.161 0.000 1.223 168 W HN 0.147 nan 8.180 nan 0.000 0.511 169 V N 0.786 120.785 119.914 0.143 0.000 2.667 169 V HA 0.461 4.581 4.120 -0.000 0.000 0.308 169 V C -0.277 175.800 176.094 -0.028 0.000 1.048 169 V CA -1.066 61.246 62.300 0.020 0.000 0.928 169 V CB 2.029 33.780 31.823 -0.120 0.000 1.004 169 V HN 0.481 nan 8.190 nan 0.000 0.444 170 D N 2.260 122.652 120.400 -0.012 0.000 2.325 170 D HA 0.267 4.907 4.640 -0.000 0.000 0.251 170 D C 0.755 176.993 176.300 -0.103 0.000 1.196 170 D CA -0.044 53.945 54.000 -0.018 0.000 0.866 170 D CB 1.642 42.454 40.800 0.020 0.000 1.101 170 D HN 0.565 nan 8.370 nan 0.000 0.476 171 I N 6.829 127.301 120.570 -0.163 0.000 2.233 171 I HA -0.120 4.050 4.170 -0.000 0.000 0.243 171 I C -0.717 175.430 176.117 0.049 0.000 1.093 171 I CA 0.767 61.934 61.300 -0.222 0.000 1.380 171 I CB -0.907 36.956 38.000 -0.229 0.000 1.067 171 I HN 0.474 nan 8.210 nan 0.000 0.413 172 P HA -0.095 nan 4.420 nan 0.000 0.222 172 P C 1.272 178.631 177.300 0.099 0.000 1.153 172 P CA 1.299 64.467 63.100 0.112 0.000 0.798 172 P CB 0.080 31.845 31.700 0.107 0.000 0.796 173 E N -0.498 119.747 120.200 0.075 0.000 2.385 173 E HA 0.008 4.358 4.350 -0.000 0.000 0.194 173 E C 0.020 176.673 176.600 0.089 0.000 1.013 173 E CA -0.057 56.383 56.400 0.066 0.000 0.866 173 E CB -0.209 29.516 29.700 0.041 0.000 0.832 173 E HN 0.178 nan 8.360 nan 0.000 0.500 174 Q N 0.237 120.118 119.800 0.135 0.000 2.443 174 Q HA -0.212 4.128 4.340 -0.000 0.000 0.362 174 Q C -0.830 175.255 176.000 0.141 0.000 1.423 174 Q CA 0.632 56.575 55.803 0.235 0.000 1.037 174 Q CB -1.064 27.821 28.738 0.245 0.000 1.208 174 Q HN 0.305 nan 8.270 nan 0.000 0.334 175 M N 0.109 119.765 119.600 0.092 0.000 2.365 175 M HA 0.507 4.987 4.480 -0.000 0.000 0.288 175 M C -1.430 174.893 176.300 0.039 0.000 1.152 175 M CA -0.292 55.039 55.300 0.052 0.000 0.948 175 M CB 1.849 34.466 32.600 0.028 0.000 1.729 175 M HN 0.282 nan 8.290 nan 0.000 0.487 176 A N 4.553 127.396 122.820 0.038 0.000 2.395 176 A HA 0.400 4.720 4.320 -0.000 0.000 0.286 176 A C 0.501 178.074 177.584 -0.017 0.000 1.193 176 A CA -0.202 51.861 52.037 0.043 0.000 0.852 176 A CB 0.047 19.079 19.000 0.054 0.000 1.118 176 A HN 1.009 nan 8.150 nan 0.000 0.524 177 R N 1.553 122.035 120.500 -0.029 0.000 2.146 177 R HA 0.211 4.551 4.340 -0.000 0.000 0.206 177 R C -0.706 175.245 176.300 -0.581 0.000 1.049 177 R CA 0.826 56.754 56.100 -0.287 0.000 1.029 177 R CB 0.223 30.365 30.300 -0.263 0.000 0.949 177 R HN 0.662 nan 8.270 nan 0.000 0.471 178 F N 0.027 120.012 119.950 0.057 0.000 2.620 178 F HA 0.459 4.986 4.527 0.000 0.000 0.320 178 F C -0.416 175.412 175.800 0.047 0.000 1.069 178 F CA -1.045 56.950 58.000 -0.009 0.000 0.953 178 F CB 1.496 40.393 39.000 -0.171 0.000 1.322 178 F HN -0.299 nan 8.300 nan 0.000 0.479 179 L N 1.449 122.807 121.223 0.224 0.000 2.305 179 L HA 0.422 4.762 4.340 -0.000 0.000 0.284 179 L C -0.343 176.595 176.870 0.113 0.000 1.013 179 L CA -0.624 54.323 54.840 0.179 0.000 0.819 179 L CB 1.722 43.861 42.059 0.134 0.000 1.227 179 L HN 0.633 nan 8.230 nan 0.000 0.417 180 E N 2.938 123.235 120.200 0.162 0.000 2.290 180 E HA 0.370 4.720 4.350 -0.000 0.000 0.277 180 E C -1.351 175.313 176.600 0.106 0.000 1.035 180 E CA -0.434 56.028 56.400 0.104 0.000 0.873 180 E CB 1.182 31.091 29.700 0.349 0.000 1.029 180 E HN 0.310 nan 8.360 nan 0.000 0.419 181 V N 4.806 124.759 119.914 0.066 0.000 2.540 181 V HA 0.220 4.340 4.120 -0.000 0.000 0.302 181 V C -0.338 175.788 176.094 0.053 0.000 1.035 181 V CA -0.785 61.559 62.300 0.074 0.000 0.873 181 V CB 1.683 33.573 31.823 0.111 0.000 0.992 181 V HN 0.757 nan 8.190 nan 0.000 0.428 182 E N 4.190 124.412 120.200 0.037 0.000 2.200 182 E HA 0.553 4.903 4.350 -0.000 0.000 0.283 182 E C -0.955 175.643 176.600 -0.003 0.000 1.015 182 E CA -0.417 55.995 56.400 0.020 0.000 0.819 182 E CB 1.015 30.727 29.700 0.020 0.000 1.081 182 E HN 0.559 nan 8.360 nan 0.000 0.397 183 L N 3.672 124.893 121.223 -0.004 0.000 2.472 183 L HA 0.276 4.616 4.340 -0.000 0.000 0.256 183 L C 1.507 178.362 176.870 -0.024 0.000 1.111 183 L CA -0.641 54.185 54.840 -0.023 0.000 0.800 183 L CB 0.577 42.635 42.059 -0.002 0.000 1.286 183 L HN 0.600 nan 8.230 nan 0.000 0.479 184 K N -1.286 119.095 120.400 -0.032 0.000 2.280 184 K HA -0.154 4.166 4.320 -0.000 0.000 0.202 184 K C 0.945 177.536 176.600 -0.014 0.000 1.047 184 K CA 1.489 57.762 56.287 -0.025 0.000 0.942 184 K CB -0.244 32.240 32.500 -0.027 0.000 0.739 184 K HN 0.422 nan 8.250 nan 0.000 0.457 185 D N 0.602 120.996 120.400 -0.011 0.000 2.158 185 D HA -0.076 4.564 4.640 -0.000 0.000 0.197 185 D C 1.405 177.701 176.300 -0.007 0.000 0.995 185 D CA 2.330 56.325 54.000 -0.008 0.000 0.846 185 D CB -0.261 40.534 40.800 -0.008 0.000 0.941 185 D HN 0.543 nan 8.370 nan 0.000 0.456 186 G N -0.857 107.940 108.800 -0.005 0.000 2.175 186 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.244 186 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.244 186 G C 0.381 175.282 174.900 0.002 0.000 0.982 186 G CA 0.505 45.604 45.100 -0.001 0.000 0.641 186 G HN 0.538 nan 8.290 nan 0.000 0.527 187 S N 0.459 116.158 115.700 -0.002 0.000 2.601 187 S HA 0.678 5.148 4.470 -0.000 0.000 0.271 187 S C 0.413 175.015 174.600 0.003 0.000 1.305 187 S CA 0.530 58.728 58.200 -0.003 0.000 1.022 187 S CB 1.770 64.962 63.200 -0.013 0.000 0.940 187 S HN 1.480 nan 8.310 nan 0.000 0.525 188 T N -0.068 114.488 114.554 0.004 0.000 2.944 188 T HA 0.745 5.095 4.350 -0.000 0.000 0.284 188 T C -0.468 174.214 174.700 -0.030 0.000 1.010 188 T CA -1.084 61.020 62.100 0.007 0.000 1.025 188 T CB 0.804 69.693 68.868 0.035 0.000 1.079 188 T HN 0.606 nan 8.240 nan 0.000 0.516 189 R N 0.569 121.048 120.500 -0.034 0.000 2.808 189 R HA 0.524 4.864 4.340 -0.000 0.000 0.272 189 R C -0.926 175.283 176.300 -0.152 0.000 0.995 189 R CA -0.968 55.078 56.100 -0.091 0.000 0.917 189 R CB 1.749 32.033 30.300 -0.025 0.000 1.217 189 R HN 0.688 nan 8.270 nan 0.000 0.471 190 L N 2.899 123.959 121.223 -0.272 0.000 2.289 190 L HA 0.528 4.868 4.340 -0.000 0.000 0.285 190 L C -0.143 176.681 176.870 -0.077 0.000 1.049 190 L CA -0.633 54.012 54.840 -0.324 0.000 0.804 190 L CB 0.807 42.395 42.059 -0.785 0.000 1.195 190 L HN 0.252 nan 8.230 nan 0.000 0.428 191 L N 5.306 126.571 121.223 0.071 0.000 2.322 191 L HA 0.505 4.845 4.340 -0.000 0.000 0.281 191 L C -2.179 174.832 176.870 0.236 0.000 1.014 191 L CA -1.959 52.955 54.840 0.124 0.000 0.815 191 L CB 2.342 44.458 42.059 0.095 0.000 1.247 191 L HN 0.329 nan 8.230 nan 0.000 0.421 192 P HA 0.056 nan 4.420 nan 0.000 0.271 192 P C 0.447 177.689 177.300 -0.098 0.000 1.216 192 P CA -0.511 62.535 63.100 -0.090 0.000 0.771 192 P CB 0.974 32.613 31.700 -0.102 0.000 0.864 193 M N 2.528 122.021 119.600 -0.180 0.000 2.149 193 M HA -0.162 4.318 4.480 -0.000 0.000 0.261 193 M C 1.510 177.773 176.300 -0.062 0.000 1.064 193 M CA 2.060 57.308 55.300 -0.086 0.000 1.102 193 M CB -1.505 31.035 32.600 -0.099 0.000 1.369 193 M HN 0.407 nan 8.290 nan 0.000 0.408 194 Q N -1.378 118.366 119.800 -0.093 0.000 2.515 194 Q HA 0.037 4.377 4.340 -0.000 0.000 0.212 194 Q C 0.832 176.811 176.000 -0.034 0.000 0.970 194 Q CA 0.700 56.467 55.803 -0.061 0.000 0.941 194 Q CB 0.072 28.764 28.738 -0.076 0.000 0.998 194 Q HN 0.350 nan 8.270 nan 0.000 0.518 195 M N -0.247 119.338 119.600 -0.026 0.000 2.504 195 M HA 0.239 4.719 4.480 -0.000 0.000 0.370 195 M C -0.617 175.690 176.300 0.011 0.000 1.110 195 M CA -0.012 55.282 55.300 -0.010 0.000 0.938 195 M CB 0.793 33.382 32.600 -0.018 0.000 1.460 195 M HN -0.092 nan 8.290 nan 0.000 0.535 196 V N -1.946 117.982 119.914 0.023 0.000 2.789 196 V HA 0.657 4.777 4.120 -0.000 0.000 0.311 196 V C -0.361 175.770 176.094 0.061 0.000 1.073 196 V CA -0.994 61.337 62.300 0.052 0.000 0.921 196 V CB 2.905 34.764 31.823 0.060 0.000 1.009 196 V HN -0.018 nan 8.190 nan 0.000 0.426 197 K N 2.636 123.093 120.400 0.094 0.000 2.264 197 K HA 0.461 4.781 4.320 -0.000 0.000 0.277 197 K C -0.648 176.005 176.600 0.088 0.000 1.067 197 K CA -0.425 55.914 56.287 0.087 0.000 0.900 197 K CB 1.506 34.065 32.500 0.098 0.000 1.124 197 K HN 0.731 nan 8.250 nan 0.000 0.469 198 V N 6.001 125.953 119.914 0.064 0.000 2.359 198 V HA -0.015 4.105 4.120 -0.000 0.000 0.248 198 V C 1.010 177.135 176.094 0.051 0.000 1.091 198 V CA -0.004 62.332 62.300 0.059 0.000 1.103 198 V CB -0.409 31.443 31.823 0.048 0.000 1.176 198 V HN 0.591 nan 8.190 nan 0.000 0.488 199 Q N 2.496 122.330 119.800 0.058 0.000 2.247 199 Q HA 0.198 4.538 4.340 -0.000 0.000 0.184 199 Q C 1.614 177.635 176.000 0.036 0.000 1.067 199 Q CA 0.252 56.080 55.803 0.042 0.000 1.115 199 Q CB 0.416 29.179 28.738 0.042 0.000 1.147 199 Q HN 0.741 nan 8.270 nan 0.000 0.599 200 S N -0.305 115.411 115.700 0.027 0.000 2.377 200 S HA -0.146 4.324 4.470 -0.000 0.000 0.223 200 S C 1.154 175.770 174.600 0.026 0.000 1.030 200 S CA 1.449 59.664 58.200 0.024 0.000 0.970 200 S CB -0.384 62.827 63.200 0.018 0.000 0.830 200 S HN 0.765 nan 8.310 nan 0.000 0.473 201 N N 1.213 119.929 118.700 0.027 0.000 2.184 201 N HA 0.212 4.952 4.740 -0.000 0.000 0.206 201 N C 0.071 175.601 175.510 0.034 0.000 1.151 201 N CA -0.600 52.466 53.050 0.027 0.000 0.878 201 N CB 0.316 38.816 38.487 0.021 0.000 1.014 201 N HN 0.684 nan 8.380 nan 0.000 0.512 202 R N -2.066 118.461 120.500 0.045 0.000 2.741 202 R HA 0.497 4.837 4.340 -0.000 0.000 0.276 202 R C -2.133 174.211 176.300 0.074 0.000 1.028 202 R CA -1.018 55.116 56.100 0.056 0.000 0.865 202 R CB 0.708 31.048 30.300 0.067 0.000 1.268 202 R HN -0.165 nan 8.270 nan 0.000 0.475 203 V N 1.364 121.326 119.914 0.080 0.000 2.398 203 V HA 0.344 4.464 4.120 -0.000 0.000 0.286 203 V C -0.734 175.438 176.094 0.130 0.000 1.026 203 V CA -0.572 61.788 62.300 0.099 0.000 0.868 203 V CB 1.089 32.963 31.823 0.084 0.000 0.982 203 V HN 0.718 nan 8.190 nan 0.000 0.443 204 H N 3.490 122.596 119.070 0.059 0.000 2.463 204 H HA 0.704 5.260 4.556 -0.000 0.000 0.332 204 H C -0.896 174.486 175.328 0.090 0.000 1.127 204 H CA -0.411 55.679 56.048 0.069 0.000 1.238 204 H CB 1.766 31.557 29.762 0.049 0.000 1.478 204 H HN 0.400 nan 8.280 nan 0.000 0.499 205 V N 6.220 125.886 119.914 -0.414 0.000 2.357 205 V HA 0.093 4.213 4.120 -0.000 0.000 0.281 205 V C 1.023 176.989 176.094 -0.212 0.000 1.015 205 V CA -0.765 61.444 62.300 -0.152 0.000 0.827 205 V CB 1.032 32.887 31.823 0.053 0.000 1.018 205 V HN 0.941 nan 8.190 nan 0.000 0.432 206 N N 3.872 122.560 118.700 -0.020 0.000 2.171 206 N HA -0.146 4.594 4.740 -0.000 0.000 0.184 206 N C 1.864 177.378 175.510 0.006 0.000 1.021 206 N CA 1.504 54.590 53.050 0.062 0.000 0.854 206 N CB 0.349 38.908 38.487 0.120 0.000 0.994 206 N HN 0.749 nan 8.380 nan 0.000 0.426 207 A N 1.322 124.125 122.820 -0.029 0.000 1.940 207 A HA 0.019 4.339 4.320 -0.000 0.000 0.219 207 A C 1.098 178.632 177.584 -0.084 0.000 1.176 207 A CA 0.916 52.916 52.037 -0.061 0.000 0.631 207 A CB -0.239 18.712 19.000 -0.081 0.000 0.814 207 A HN 0.295 nan 8.150 nan 0.000 0.446 208 L N 0.179 121.337 121.223 -0.108 0.000 2.346 208 L HA 0.406 4.746 4.340 -0.000 0.000 0.274 208 L C 0.319 177.220 176.870 0.052 0.000 1.007 208 L CA -0.732 54.038 54.840 -0.117 0.000 0.818 208 L CB 2.096 43.917 42.059 -0.397 0.000 1.284 208 L HN 0.272 nan 8.230 nan 0.000 0.424 209 S N -0.237 115.524 115.700 0.101 0.000 2.632 209 S HA 0.178 4.648 4.470 -0.000 0.000 0.267 209 S C 1.202 176.011 174.600 0.349 0.000 1.276 209 S CA -0.139 58.167 58.200 0.177 0.000 0.998 209 S CB 1.549 64.817 63.200 0.112 0.000 0.953 209 S HN 0.757 nan 8.310 nan 0.000 0.547 210 S N 0.949 116.807 115.700 0.264 0.000 2.365 210 S HA -0.261 4.209 4.470 -0.000 0.000 0.225 210 S C 1.440 176.206 174.600 0.278 0.000 1.039 210 S CA 1.495 59.808 58.200 0.188 0.000 1.033 210 S CB -1.217 61.975 63.200 -0.013 0.000 0.887 210 S HN 0.928 nan 8.310 nan 0.000 0.447 211 D N 1.460 121.969 120.400 0.182 0.000 2.384 211 D HA -0.081 4.559 4.640 -0.000 0.000 0.222 211 D C 1.642 178.053 176.300 0.185 0.000 0.976 211 D CA 0.632 54.720 54.000 0.146 0.000 0.915 211 D CB -0.280 40.577 40.800 0.095 0.000 0.896 211 D HN 0.477 nan 8.370 nan 0.000 0.523 212 L N -1.044 120.329 121.223 0.251 0.000 2.607 212 L HA 0.153 4.493 4.340 -0.000 0.000 0.228 212 L C 1.623 178.638 176.870 0.242 0.000 1.123 212 L CA -0.291 54.685 54.840 0.227 0.000 0.890 212 L CB -0.120 42.036 42.059 0.161 0.000 1.103 212 L HN -0.173 nan 8.230 nan 0.000 0.468 213 F N 0.797 120.797 119.950 0.084 0.000 2.186 213 F HA -0.177 4.350 4.527 -0.000 0.000 0.299 213 F C 2.616 178.403 175.800 -0.022 0.000 1.090 213 F CA 1.349 59.376 58.000 0.045 0.000 1.307 213 F CB -0.501 38.510 39.000 0.018 0.000 1.019 213 F HN 0.062 nan 8.300 nan 0.000 0.489 214 A N 0.086 123.006 122.820 0.167 0.000 1.940 214 A HA -0.114 4.206 4.320 -0.000 0.000 0.219 214 A C 2.516 180.062 177.584 -0.063 0.000 1.176 214 A CA 1.781 53.844 52.037 0.042 0.000 0.631 214 A CB -1.581 17.443 19.000 0.039 0.000 0.814 214 A HN 0.402 nan 8.150 nan 0.000 0.446 215 G N -0.476 108.274 108.800 -0.085 0.000 2.534 215 G HA2 0.131 4.091 3.960 -0.000 0.000 0.217 215 G HA3 0.131 4.091 3.960 -0.000 0.000 0.217 215 G C 0.683 175.129 174.900 -0.756 0.000 1.128 215 G CA 0.055 45.002 45.100 -0.255 0.000 0.784 215 G HN 0.502 nan 8.290 nan 0.000 0.542 216 I N 1.938 122.039 120.570 -0.781 0.000 2.906 216 I HA 0.012 4.182 4.170 -0.000 0.000 0.302 216 I C -1.917 173.885 176.117 -0.526 0.000 1.220 216 I CA -1.274 59.523 61.300 -0.838 0.000 1.441 216 I CB 0.579 38.371 38.000 -0.347 0.000 1.336 216 I HN -0.057 nan 8.210 nan 0.000 0.565 217 P HA 0.007 nan 4.420 nan 0.000 0.264 217 P C -0.418 176.720 177.300 -0.270 0.000 1.193 217 P CA 0.053 62.956 63.100 -0.329 0.000 0.763 217 P CB 0.411 31.922 31.700 -0.315 0.000 0.810 218 T N 1.059 115.478 114.554 -0.225 0.000 2.929 218 T HA 0.654 5.004 4.350 -0.000 0.000 0.284 218 T C 0.522 175.111 174.700 -0.186 0.000 1.014 218 T CA -0.962 61.024 62.100 -0.191 0.000 1.051 218 T CB 0.588 69.371 68.868 -0.141 0.000 1.028 218 T HN 0.284 nan 8.240 nan 0.000 0.485 219 I N -0.052 120.409 120.570 -0.181 0.000 2.612 219 I HA 0.443 4.613 4.170 -0.000 0.000 0.295 219 I C 0.857 176.918 176.117 -0.093 0.000 1.011 219 I CA -1.183 60.023 61.300 -0.156 0.000 1.326 219 I CB 1.089 38.979 38.000 -0.182 0.000 1.427 219 I HN 0.864 nan 8.210 nan 0.000 0.537 220 K N 2.308 122.664 120.400 -0.074 0.000 2.437 220 K HA 0.302 4.622 4.320 -0.000 0.000 0.205 220 K C -0.005 176.582 176.600 -0.022 0.000 1.026 220 K CA -0.226 56.032 56.287 -0.050 0.000 1.153 220 K CB 0.201 32.669 32.500 -0.054 0.000 0.863 220 K HN 0.641 nan 8.250 nan 0.000 0.502 221 S N 1.248 116.946 115.700 -0.002 0.000 2.481 221 S HA 0.210 4.680 4.470 -0.000 0.000 0.262 221 S C -2.565 172.080 174.600 0.075 0.000 1.061 221 S CA -0.872 57.342 58.200 0.024 0.000 1.039 221 S CB 1.399 64.611 63.200 0.020 0.000 1.170 221 S HN 0.082 nan 8.310 nan 0.000 0.437 222 P HA 0.069 nan 4.420 nan 0.000 0.242 222 P C 1.061 178.464 177.300 0.172 0.000 1.197 222 P CA 0.559 63.748 63.100 0.148 0.000 0.765 222 P CB -0.315 31.436 31.700 0.086 0.000 0.936 223 T N -2.080 112.520 114.554 0.076 0.000 3.031 223 T HA 0.034 4.384 4.350 -0.000 0.000 0.254 223 T C 0.796 175.469 174.700 -0.046 0.000 1.060 223 T CA 0.229 62.283 62.100 -0.076 0.000 1.135 223 T CB -0.087 68.735 68.868 -0.076 0.000 0.896 223 T HN 0.376 nan 8.240 nan 0.000 0.472 224 E N 0.938 121.256 120.200 0.197 0.000 2.369 224 E HA 0.600 4.950 4.350 -0.000 0.000 0.270 224 E C -1.550 175.211 176.600 0.267 0.000 0.909 224 E CA -1.298 55.258 56.400 0.261 0.000 0.775 224 E CB 2.392 32.150 29.700 0.097 0.000 1.270 224 E HN 0.046 nan 8.360 nan 0.000 0.445 225 V N -0.189 119.841 119.914 0.194 0.000 2.628 225 V HA 0.551 4.671 4.120 -0.000 0.000 0.306 225 V C 0.308 176.399 176.094 -0.006 0.000 1.045 225 V CA -0.727 61.555 62.300 -0.029 0.000 0.905 225 V CB 1.059 32.749 31.823 -0.221 0.000 0.997 225 V HN 0.900 nan 8.190 nan 0.000 0.436 226 T N 0.743 115.270 114.554 -0.044 0.000 2.918 226 T HA 0.567 4.917 4.350 -0.000 0.000 0.283 226 T C 1.041 175.727 174.700 -0.022 0.000 1.001 226 T CA -0.652 61.434 62.100 -0.023 0.000 1.041 226 T CB 1.283 70.132 68.868 -0.032 0.000 1.028 226 T HN 0.439 nan 8.240 nan 0.000 0.511 227 L N 0.899 122.126 121.223 0.007 0.000 2.079 227 L HA -0.041 4.299 4.340 -0.000 0.000 0.210 227 L C 2.510 179.387 176.870 0.013 0.000 1.081 227 L CA 0.920 55.774 54.840 0.023 0.000 0.752 227 L CB -0.695 41.383 42.059 0.033 0.000 0.896 227 L HN 0.622 nan 8.230 nan 0.000 0.433 228 L N -0.342 120.875 121.223 -0.010 0.000 2.131 228 L HA -0.179 4.161 4.340 -0.000 0.000 0.210 228 L C 2.277 179.072 176.870 -0.126 0.000 1.092 228 L CA 1.746 56.562 54.840 -0.039 0.000 0.759 228 L CB -0.328 41.697 42.059 -0.057 0.000 0.903 228 L HN 0.219 nan 8.230 nan 0.000 0.435 229 E N -0.837 119.285 120.200 -0.130 0.000 2.140 229 E HA -0.123 4.227 4.350 -0.000 0.000 0.191 229 E C 1.932 178.433 176.600 -0.165 0.000 0.973 229 E CA 0.811 57.096 56.400 -0.192 0.000 0.829 229 E CB -0.015 29.567 29.700 -0.197 0.000 0.781 229 E HN 0.603 nan 8.360 nan 0.000 0.466 230 E N 1.161 121.305 120.200 -0.093 0.000 2.085 230 E HA -0.215 4.135 4.350 -0.000 0.000 0.194 230 E C 1.470 178.099 176.600 0.047 0.000 0.994 230 E CA 1.241 57.642 56.400 0.002 0.000 0.801 230 E CB -0.061 29.715 29.700 0.126 0.000 0.743 230 E HN 0.152 nan 8.360 nan 0.000 0.453 231 D N 0.469 120.893 120.400 0.040 0.000 2.144 231 D HA -0.102 4.538 4.640 -0.000 0.000 0.199 231 D C 1.730 178.094 176.300 0.105 0.000 0.984 231 D CA 1.011 55.073 54.000 0.103 0.000 0.834 231 D CB 0.145 41.041 40.800 0.159 0.000 0.955 231 D HN 0.006 nan 8.370 nan 0.000 0.465 232 K N -0.275 120.076 120.400 -0.082 0.000 2.155 232 K HA -0.024 4.296 4.320 -0.000 0.000 0.203 232 K C 2.073 178.644 176.600 -0.050 0.000 1.052 232 K CA 0.590 56.737 56.287 -0.233 0.000 0.948 232 K CB 0.132 32.275 32.500 -0.595 0.000 0.728 232 K HN 0.260 nan 8.250 nan 0.000 0.448 233 I N 0.465 121.005 120.570 -0.050 0.000 2.235 233 I HA -0.270 3.900 4.170 -0.000 0.000 0.241 233 I C 2.450 178.628 176.117 0.101 0.000 1.085 233 I CA 0.808 62.106 61.300 -0.004 0.000 1.378 233 I CB -0.324 37.623 38.000 -0.088 0.000 1.076 233 I HN 0.132 nan 8.210 nan 0.000 0.415 234 C N 1.062 120.430 119.300 0.113 0.000 2.429 234 C HA -0.100 4.360 4.460 -0.000 0.000 0.277 234 C C 2.981 178.032 174.990 0.102 0.000 1.262 234 C CA 0.975 60.060 59.018 0.112 0.000 1.733 234 C CB -1.795 26.011 27.740 0.109 0.000 2.010 234 C HN 0.692 nan 8.230 nan 0.000 0.483 235 G N -0.892 107.991 108.800 0.139 0.000 2.480 235 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.216 235 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.216 235 G C 1.366 176.352 174.900 0.143 0.000 1.200 235 G CA 1.256 46.455 45.100 0.165 0.000 0.782 235 G HN 0.547 nan 8.290 nan 0.000 0.554 236 Y N 0.900 121.243 120.300 0.072 0.000 2.040 236 Y HA -0.217 4.333 4.550 -0.000 0.000 0.275 236 Y C 2.898 178.803 175.900 0.008 0.000 1.171 236 Y CA 2.426 60.549 58.100 0.038 0.000 1.123 236 Y CB -0.708 37.741 38.460 -0.019 0.000 0.963 236 Y HN 0.078 nan 8.280 nan 0.000 0.493 237 V N 0.476 120.393 119.914 0.005 0.000 2.453 237 V HA -0.137 3.983 4.120 -0.000 0.000 0.247 237 V C 2.261 178.289 176.094 -0.110 0.000 1.048 237 V CA 1.929 64.173 62.300 -0.092 0.000 1.049 237 V CB -1.053 30.763 31.823 -0.013 0.000 0.672 237 V HN 0.563 nan 8.190 nan 0.000 0.457 238 A N 0.377 123.166 122.820 -0.051 0.000 1.902 238 A HA -0.012 4.308 4.320 -0.000 0.000 0.217 238 A C 2.343 179.885 177.584 -0.069 0.000 1.181 238 A CA 1.702 53.711 52.037 -0.047 0.000 0.623 238 A CB -1.463 17.529 19.000 -0.014 0.000 0.818 238 A HN 0.747 nan 8.150 nan 0.000 0.443 239 G N -0.878 107.887 108.800 -0.059 0.000 2.535 239 G HA2 0.091 4.051 3.960 -0.000 0.000 0.218 239 G HA3 0.091 4.051 3.960 -0.000 0.000 0.218 239 G C 1.262 176.135 174.900 -0.046 0.000 1.122 239 G CA 1.107 46.197 45.100 -0.016 0.000 0.769 239 G HN 0.685 nan 8.290 nan 0.000 0.549 240 G N 0.673 109.393 108.800 -0.133 0.000 2.430 240 G HA2 -0.044 3.916 3.960 -0.000 0.000 0.216 240 G HA3 -0.044 3.916 3.960 -0.000 0.000 0.216 240 G C 1.684 176.524 174.900 -0.100 0.000 1.146 240 G CA 0.206 45.230 45.100 -0.128 0.000 0.793 240 G HN 0.418 nan 8.290 nan 0.000 0.537 241 L N -0.382 120.775 121.223 -0.110 0.000 2.089 241 L HA -0.141 4.199 4.340 -0.000 0.000 0.213 241 L C 2.868 179.653 176.870 -0.142 0.000 1.079 241 L CA 1.357 56.136 54.840 -0.101 0.000 0.758 241 L CB -0.221 41.783 42.059 -0.090 0.000 0.891 241 L HN 0.302 nan 8.230 nan 0.000 0.433 242 M N -2.104 117.345 119.600 -0.252 0.000 2.276 242 M HA -0.119 4.361 4.480 -0.000 0.000 0.262 242 M C 1.981 178.090 176.300 -0.317 0.000 1.098 242 M CA 1.429 56.495 55.300 -0.389 0.000 1.167 242 M CB 0.137 32.293 32.600 -0.740 0.000 1.337 242 M HN 0.061 nan 8.290 nan 0.000 0.446 243 Y N -0.727 119.537 120.300 -0.060 0.000 2.517 243 Y HA 0.251 4.801 4.550 0.000 0.000 0.281 243 Y C 1.945 177.817 175.900 -0.047 0.000 1.125 243 Y CA 0.599 58.667 58.100 -0.053 0.000 1.283 243 Y CB -0.435 37.984 38.460 -0.068 0.000 1.042 243 Y HN 0.246 nan 8.280 nan 0.000 0.547 244 A N -0.509 122.349 122.820 0.062 0.000 2.415 244 A HA 0.566 4.886 4.320 -0.000 0.000 0.248 244 A C 1.907 179.506 177.584 0.025 0.000 1.299 244 A CA 0.593 52.651 52.037 0.036 0.000 0.899 244 A CB -0.704 18.297 19.000 0.003 0.000 0.997 244 A HN 0.248 nan 8.150 nan 0.000 0.506 245 A N 0.661 123.491 122.820 0.016 0.000 2.132 245 A HA 0.232 4.552 4.320 -0.000 0.000 0.213 245 A C -0.200 177.395 177.584 0.018 0.000 1.154 245 A CA 0.650 52.690 52.037 0.006 0.000 0.753 245 A CB -0.873 18.116 19.000 -0.018 0.000 0.826 245 A HN 0.382 nan 8.150 nan 0.000 0.469 246 P HA -0.077 nan 4.420 nan 0.000 0.228 246 P C 0.891 178.210 177.300 0.032 0.000 1.151 246 P CA 1.129 64.247 63.100 0.029 0.000 0.770 246 P CB 0.094 31.814 31.700 0.035 0.000 0.786 247 K N -1.749 118.673 120.400 0.036 0.000 2.380 247 K HA 0.122 4.442 4.320 -0.000 0.000 0.198 247 K C 0.844 177.471 176.600 0.045 0.000 1.070 247 K CA -0.353 55.959 56.287 0.042 0.000 1.040 247 K CB 0.465 32.995 32.500 0.050 0.000 0.903 247 K HN -0.035 nan 8.250 nan 0.000 0.549 248 R N 2.499 123.023 120.500 0.040 0.000 2.489 248 R HA 0.028 4.368 4.340 -0.000 0.000 0.287 248 R C -0.703 175.623 176.300 0.044 0.000 1.053 248 R CA 0.565 56.692 56.100 0.045 0.000 1.036 248 R CB 0.422 30.742 30.300 0.033 0.000 0.966 248 R HN -0.178 nan 8.270 nan 0.000 0.432 249 K N 2.450 122.883 120.400 0.056 0.000 2.316 249 K HA 0.489 4.809 4.320 -0.000 0.000 0.251 249 K C -1.091 175.535 176.600 0.042 0.000 0.934 249 K CA -0.762 55.552 56.287 0.045 0.000 0.802 249 K CB 2.191 34.719 32.500 0.047 0.000 1.171 249 K HN 0.642 nan 8.250 nan 0.000 0.426 250 S N 0.000 115.716 115.700 0.026 0.000 2.498 250 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 250 S CA 0.000 58.209 58.200 0.015 0.000 1.107 250 S CB 0.000 63.207 63.200 0.011 0.000 0.593 250 S HN 0.000 nan 8.310 nan 0.000 0.517