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 2uww_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 V 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 0.021 0.000 2.045 11 D CA 0.000 54.007 54.000 0.011 0.000 0.868 11 D CB 0.000 40.807 40.800 0.012 0.000 0.688 12 L N 0.921 122.157 121.223 0.021 0.000 2.079 12 L HA -0.020 4.319 4.340 -0.000 0.000 0.210 12 L C 2.578 179.472 176.870 0.040 0.000 1.081 12 L CA 2.696 57.553 54.840 0.028 0.000 0.752 12 L CB -1.728 40.342 42.059 0.020 0.000 0.896 12 L HN 0.687 nan 8.230 nan 0.000 0.433 13 A N -1.702 121.139 122.820 0.036 0.000 1.898 13 A HA -0.153 4.167 4.320 -0.000 0.000 0.216 13 A C 2.478 180.106 177.584 0.073 0.000 1.181 13 A CA 1.708 53.772 52.037 0.045 0.000 0.620 13 A CB -0.553 18.466 19.000 0.033 0.000 0.819 13 A HN 0.452 nan 8.150 nan 0.000 0.442 14 S N -0.479 115.262 115.700 0.069 0.000 2.368 14 S HA -0.152 4.318 4.470 -0.000 0.000 0.225 14 S C 1.894 176.574 174.600 0.133 0.000 1.030 14 S CA 1.513 59.766 58.200 0.089 0.000 0.999 14 S CB -0.432 62.794 63.200 0.045 0.000 0.844 14 S HN 0.545 nan 8.310 nan 0.000 0.459 15 L N 1.895 123.181 121.223 0.105 0.000 2.046 15 L HA 0.001 4.341 4.340 -0.000 0.000 0.208 15 L C 2.280 179.267 176.870 0.194 0.000 1.077 15 L CA 1.950 56.877 54.840 0.145 0.000 0.747 15 L CB -0.984 41.129 42.059 0.090 0.000 0.896 15 L HN 0.227 nan 8.230 nan 0.000 0.432 16 A N -0.506 122.398 122.820 0.139 0.000 1.902 16 A HA -0.207 4.113 4.320 -0.000 0.000 0.217 16 A C 2.277 179.974 177.584 0.189 0.000 1.181 16 A CA 2.037 54.151 52.037 0.128 0.000 0.623 16 A CB -0.928 18.113 19.000 0.068 0.000 0.818 16 A HN 0.492 nan 8.150 nan 0.000 0.443 17 I N -1.924 118.775 120.570 0.215 0.000 2.286 17 I HA -0.143 4.027 4.170 -0.000 0.000 0.245 17 I C 2.187 178.574 176.117 0.450 0.000 1.104 17 I CA 1.302 62.778 61.300 0.292 0.000 1.397 17 I CB -0.508 37.651 38.000 0.266 0.000 1.072 17 I HN 0.495 nan 8.210 nan 0.000 0.417 18 Y N 0.641 121.101 120.300 0.266 0.000 2.145 18 Y HA -0.241 4.309 4.550 0.000 0.000 0.286 18 Y C 2.605 178.653 175.900 0.246 0.000 1.145 18 Y CA 2.047 60.300 58.100 0.255 0.000 1.148 18 Y CB -0.608 37.942 38.460 0.149 0.000 0.981 18 Y HN 0.152 nan 8.280 nan 0.000 0.507 19 S N 0.405 116.233 115.700 0.213 0.000 2.370 19 S HA -0.223 4.247 4.470 -0.000 0.000 0.226 19 S C 1.768 176.423 174.600 0.091 0.000 1.033 19 S CA 1.501 59.755 58.200 0.091 0.000 1.011 19 S CB -0.914 62.370 63.200 0.141 0.000 0.852 19 S HN 0.613 nan 8.310 nan 0.000 0.457 20 F N 0.752 120.729 119.950 0.045 0.000 2.134 20 F HA -0.107 4.420 4.527 -0.000 0.000 0.299 20 F C 1.797 177.604 175.800 0.012 0.000 1.097 20 F CA 1.266 59.266 58.000 0.000 0.000 1.264 20 F CB -0.432 38.488 39.000 -0.132 0.000 1.001 20 F HN 0.215 nan 8.300 nan 0.000 0.479 21 W N 0.472 121.805 121.300 0.055 0.000 2.402 21 W HA -0.110 4.550 4.660 -0.000 0.000 0.286 21 W C 2.316 178.719 176.519 -0.194 0.000 1.221 21 W CA 1.153 58.462 57.345 -0.060 0.000 1.257 21 W CB -0.358 29.121 29.460 0.031 0.000 1.120 21 W HN 0.015 nan 8.180 nan 0.000 0.551 22 I N -0.871 119.683 120.570 -0.027 0.000 2.202 22 I HA -0.313 3.857 4.170 -0.000 0.000 0.242 22 I C 2.315 178.369 176.117 -0.106 0.000 1.091 22 I CA 1.317 62.551 61.300 -0.111 0.000 1.368 22 I CB -0.732 37.145 38.000 -0.206 0.000 1.058 22 I HN -0.048 nan 8.210 nan 0.000 0.410 23 F N 1.452 121.247 119.950 -0.258 0.000 2.126 23 F HA -0.268 4.259 4.527 -0.000 0.000 0.299 23 F C 2.156 177.759 175.800 -0.329 0.000 1.096 23 F CA 1.594 59.422 58.000 -0.287 0.000 1.255 23 F CB -0.344 38.458 39.000 -0.331 0.000 0.997 23 F HN -0.045 nan 8.300 nan 0.000 0.479 24 L N 1.041 121.848 121.223 -0.693 0.000 2.046 24 L HA -0.006 4.334 4.340 -0.000 0.000 0.208 24 L C 2.502 179.162 176.870 -0.350 0.000 1.077 24 L CA 1.980 56.403 54.840 -0.695 0.000 0.747 24 L CB -1.468 40.208 42.059 -0.639 0.000 0.896 24 L HN 0.223 nan 8.230 nan 0.000 0.432 25 A N -0.494 122.228 122.820 -0.163 0.000 1.883 25 A HA -0.118 4.202 4.320 -0.000 0.000 0.217 25 A C 2.370 179.917 177.584 -0.063 0.000 1.186 25 A CA 1.686 53.696 52.037 -0.045 0.000 0.624 25 A CB -1.641 17.353 19.000 -0.010 0.000 0.822 25 A HN 0.519 nan 8.150 nan 0.000 0.444 26 G N -0.273 108.431 108.800 -0.160 0.000 2.440 26 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.218 26 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.218 26 G C 1.510 176.343 174.900 -0.111 0.000 1.154 26 G CA 1.302 46.328 45.100 -0.123 0.000 0.767 26 G HN 0.516 nan 8.290 nan 0.000 0.552 27 L N 0.596 121.583 121.223 -0.393 0.000 2.056 27 L HA 0.112 4.452 4.340 -0.000 0.000 0.207 27 L C 2.671 179.519 176.870 -0.038 0.000 1.078 27 L CA 1.345 55.997 54.840 -0.313 0.000 0.749 27 L CB -0.346 41.315 42.059 -0.664 0.000 0.901 27 L HN 0.261 nan 8.230 nan 0.000 0.433 28 I N -1.689 118.850 120.570 -0.052 0.000 2.286 28 I HA -0.320 3.850 4.170 -0.000 0.000 0.248 28 I C 2.323 178.481 176.117 0.068 0.000 1.115 28 I CA 1.424 62.731 61.300 0.011 0.000 1.392 28 I CB -0.384 37.642 38.000 0.043 0.000 1.065 28 I HN 0.354 nan 8.210 nan 0.000 0.418 29 Y N 0.793 121.128 120.300 0.058 0.000 2.114 29 Y HA -0.385 4.165 4.550 0.000 0.000 0.284 29 Y C 2.628 178.565 175.900 0.061 0.000 1.143 29 Y CA 1.930 60.124 58.100 0.156 0.000 1.135 29 Y CB -0.707 37.845 38.460 0.152 0.000 0.980 29 Y HN 0.224 nan 8.280 nan 0.000 0.499 30 Y N 0.327 120.646 120.300 0.032 0.000 2.114 30 Y HA -0.320 4.230 4.550 0.000 0.000 0.282 30 Y C 2.035 177.838 175.900 -0.162 0.000 1.165 30 Y CA 2.235 60.291 58.100 -0.074 0.000 1.148 30 Y CB -0.761 37.683 38.460 -0.027 0.000 0.972 30 Y HN 0.190 nan 8.280 nan 0.000 0.504 31 L N -0.163 120.902 121.223 -0.264 0.000 2.017 31 L HA -0.224 4.116 4.340 -0.000 0.000 0.208 31 L C 2.649 179.267 176.870 -0.420 0.000 1.073 31 L CA 1.723 56.341 54.840 -0.371 0.000 0.745 31 L CB -0.737 41.234 42.059 -0.146 0.000 0.894 31 L HN 0.249 nan 8.230 nan 0.000 0.432 32 Q N 0.266 119.794 119.800 -0.454 0.000 2.050 32 Q HA -0.194 4.146 4.340 -0.000 0.000 0.202 32 Q C 2.217 177.827 176.000 -0.649 0.000 0.980 32 Q CA 2.765 58.182 55.803 -0.644 0.000 0.840 32 Q CB -0.565 27.492 28.738 -1.136 0.000 0.898 32 Q HN 0.597 nan 8.270 nan 0.000 0.424 33 T N -1.704 112.468 114.554 -0.637 0.000 2.788 33 T HA -0.100 4.250 4.350 -0.000 0.000 0.268 33 T C 1.528 175.976 174.700 -0.419 0.000 1.044 33 T CA 1.165 62.956 62.100 -0.515 0.000 1.139 33 T CB -0.311 68.265 68.868 -0.486 0.000 0.867 33 T HN 0.197 nan 8.240 nan 0.000 0.454 34 E N 1.914 121.830 120.200 -0.474 0.000 2.118 34 E HA -0.078 4.272 4.350 -0.000 0.000 0.195 34 E C 1.811 178.244 176.600 -0.278 0.000 0.992 34 E CA 0.808 56.971 56.400 -0.396 0.000 0.804 34 E CB -0.444 28.927 29.700 -0.549 0.000 0.741 34 E HN 0.630 nan 8.360 nan 0.000 0.458 35 N N -0.051 118.466 118.700 -0.304 0.000 2.434 35 N HA 0.035 4.775 4.740 -0.000 0.000 0.196 35 N C 0.710 176.094 175.510 -0.210 0.000 1.183 35 N CA 0.200 53.120 53.050 -0.216 0.000 0.849 35 N CB 0.153 38.517 38.487 -0.204 0.000 0.992 35 N HN 0.191 nan 8.380 nan 0.000 0.460 36 M N -0.478 118.941 119.600 -0.302 0.000 2.576 36 M HA 0.198 4.678 4.480 -0.000 0.000 0.322 36 M C 1.174 177.386 176.300 -0.147 0.000 1.184 36 M CA -0.070 54.991 55.300 -0.397 0.000 0.967 36 M CB 0.552 32.679 32.600 -0.789 0.000 1.372 36 M HN -0.096 nan 8.290 nan 0.000 0.509 37 R N 0.540 120.995 120.500 -0.074 0.000 2.276 37 R HA 0.078 4.418 4.340 -0.000 0.000 0.203 37 R C 0.024 176.355 176.300 0.053 0.000 1.017 37 R CA 0.730 56.826 56.100 -0.008 0.000 1.010 37 R CB 0.307 30.611 30.300 0.007 0.000 0.900 37 R HN 0.361 nan 8.270 nan 0.000 0.469 38 E N -0.824 119.424 120.200 0.080 0.000 2.288 38 E HA 0.294 4.644 4.350 -0.000 0.000 0.268 38 E C 0.238 176.929 176.600 0.153 0.000 0.885 38 E CA -0.238 56.217 56.400 0.090 0.000 0.767 38 E CB 1.971 31.701 29.700 0.050 0.000 1.220 38 E HN 0.157 nan 8.360 nan 0.000 0.427 39 G N 1.290 110.138 108.800 0.079 0.000 2.205 39 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.261 39 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.261 39 G C -0.357 174.471 174.900 -0.120 0.000 0.980 39 G CA 0.347 45.435 45.100 -0.018 0.000 0.632 39 G HN 0.402 nan 8.290 nan 0.000 0.533 40 Y N 0.816 121.103 120.300 -0.022 0.000 2.487 40 Y HA 0.603 5.153 4.550 0.000 0.000 0.337 40 Y C -1.891 174.002 175.900 -0.011 0.000 1.076 40 Y CA -2.381 55.709 58.100 -0.017 0.000 1.115 40 Y CB 1.379 39.828 38.460 -0.019 0.000 1.235 40 Y HN -0.055 nan 8.280 nan 0.000 0.468 41 P HA 0.118 nan 4.420 nan 0.000 0.269 41 P C -0.638 176.646 177.300 -0.028 0.000 1.215 41 P CA -0.246 62.926 63.100 0.121 0.000 0.780 41 P CB 0.536 32.280 31.700 0.073 0.000 0.898 42 L N 1.524 122.700 121.223 -0.079 0.000 2.483 42 L HA 0.119 4.459 4.340 -0.000 0.000 0.275 42 L C 0.995 177.818 176.870 -0.078 0.000 1.220 42 L CA 0.579 55.320 54.840 -0.166 0.000 0.833 42 L CB -0.145 41.833 42.059 -0.134 0.000 1.102 42 L HN 0.395 nan 8.230 nan 0.000 0.490 43 E N 1.169 121.315 120.200 -0.089 0.000 2.312 43 E HA 0.329 4.679 4.350 -0.000 0.000 0.267 43 E C -0.984 175.588 176.600 -0.047 0.000 0.894 43 E CA -0.996 55.369 56.400 -0.058 0.000 0.773 43 E CB 1.618 31.277 29.700 -0.068 0.000 1.241 43 E HN 0.502 nan 8.360 nan 0.000 0.432 44 N N 1.205 119.888 118.700 -0.029 0.000 2.354 44 N HA -0.021 4.719 4.740 -0.000 0.000 0.246 44 N C 0.644 176.136 175.510 -0.029 0.000 1.285 44 N CA 0.181 53.221 53.050 -0.017 0.000 0.925 44 N CB 0.486 38.971 38.487 -0.003 0.000 1.174 44 N HN 0.538 nan 8.380 nan 0.000 0.478 45 E N -0.050 120.145 120.200 -0.010 0.000 2.331 45 E HA -0.197 4.153 4.350 -0.000 0.000 0.199 45 E C 0.238 176.802 176.600 -0.060 0.000 1.008 45 E CA 1.007 57.387 56.400 -0.034 0.000 0.843 45 E CB -0.048 29.695 29.700 0.073 0.000 0.761 45 E HN 0.544 nan 8.360 nan 0.000 0.507 46 D N -1.081 119.302 120.400 -0.029 0.000 2.339 46 D HA 0.044 4.684 4.640 -0.000 0.000 0.217 46 D C 1.266 177.542 176.300 -0.039 0.000 1.050 46 D CA 0.626 54.608 54.000 -0.030 0.000 0.856 46 D CB 0.381 41.175 40.800 -0.009 0.000 0.922 46 D HN 0.158 nan 8.370 nan 0.000 0.518 47 G N 0.188 108.959 108.800 -0.048 0.000 2.175 47 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.244 47 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.244 47 G C 0.502 175.382 174.900 -0.033 0.000 0.982 47 G CA 0.472 45.543 45.100 -0.048 0.000 0.641 47 G HN 0.777 nan 8.290 nan 0.000 0.527 48 T N -0.545 113.995 114.554 -0.024 0.000 2.899 48 T HA 0.619 4.969 4.350 -0.000 0.000 0.284 48 T C -2.488 172.204 174.700 -0.014 0.000 1.004 48 T CA -1.597 60.494 62.100 -0.015 0.000 1.043 48 T CB 2.078 70.942 68.868 -0.008 0.000 1.013 48 T HN 0.046 nan 8.240 nan 0.000 0.518 49 P HA 0.318 nan 4.420 nan 0.000 0.264 49 P C -0.459 176.841 177.300 0.000 0.000 1.193 49 P CA -0.192 62.907 63.100 -0.002 0.000 0.763 49 P CB 0.088 31.793 31.700 0.007 0.000 0.810 50 A N 3.580 126.399 122.820 -0.002 0.000 2.386 50 A HA 0.448 4.768 4.320 -0.000 0.000 0.248 50 A C 1.620 179.213 177.584 0.014 0.000 1.082 50 A CA 0.317 52.356 52.037 0.003 0.000 0.789 50 A CB -0.048 18.950 19.000 -0.003 0.000 1.025 50 A HN 0.568 nan 8.150 nan 0.000 0.490 51 A N 1.656 124.484 122.820 0.014 0.000 1.898 51 A HA -0.063 4.257 4.320 -0.000 0.000 0.216 51 A C 1.208 178.806 177.584 0.023 0.000 1.181 51 A CA 1.617 53.664 52.037 0.017 0.000 0.620 51 A CB -0.401 18.608 19.000 0.014 0.000 0.819 51 A HN 0.772 nan 8.150 nan 0.000 0.442 52 N N 0.405 119.121 118.700 0.026 0.000 2.462 52 N HA 0.205 4.945 4.740 -0.000 0.000 0.242 52 N C 0.155 175.697 175.510 0.053 0.000 1.010 52 N CA -0.214 52.857 53.050 0.035 0.000 0.939 52 N CB 0.952 39.457 38.487 0.030 0.000 1.127 52 N HN 0.171 nan 8.380 nan 0.000 0.509 53 Q N 2.029 121.870 119.800 0.069 0.000 2.319 53 Q HA 0.248 4.588 4.340 -0.000 0.000 0.202 53 Q C 0.686 176.772 176.000 0.144 0.000 0.896 53 Q CA 0.135 56.006 55.803 0.114 0.000 0.942 53 Q CB 0.017 28.819 28.738 0.107 0.000 1.083 53 Q HN 0.870 nan 8.270 nan 0.000 0.510 54 G N 2.109 110.970 108.800 0.102 0.000 2.796 54 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.571 54 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.571 54 G C -1.899 173.028 174.900 0.045 0.000 1.370 54 G CA -0.198 44.962 45.100 0.099 0.000 0.856 54 G HN 0.147 nan 8.290 nan 0.000 0.538 55 P HA 0.219 nan 4.420 nan 0.000 0.240 55 P C 0.283 177.431 177.300 -0.253 0.000 1.190 55 P CA 0.590 63.579 63.100 -0.186 0.000 0.781 55 P CB 0.145 31.646 31.700 -0.333 0.000 0.931 56 F N 3.415 123.365 119.950 0.000 0.000 2.411 56 F HA 0.378 4.905 4.527 -0.000 0.000 0.350 56 F C -1.545 174.200 175.800 -0.092 0.000 1.114 56 F CA -2.547 55.411 58.000 -0.070 0.000 1.135 56 F CB 0.348 39.221 39.000 -0.212 0.000 1.120 56 F HN -0.107 nan 8.300 nan 0.000 0.495 57 P HA 0.268 nan 4.420 nan 0.000 0.278 57 P C -0.615 176.665 177.300 -0.034 0.000 1.258 57 P CA -0.517 62.606 63.100 0.038 0.000 0.811 57 P CB 1.268 33.009 31.700 0.069 0.000 1.063 58 L N 2.278 123.478 121.223 -0.037 0.000 2.485 58 L HA 0.180 4.520 4.340 -0.000 0.000 0.275 58 L C -1.391 175.442 176.870 -0.061 0.000 1.207 58 L CA -1.493 53.303 54.840 -0.073 0.000 0.855 58 L CB -0.450 41.591 42.059 -0.029 0.000 1.114 58 L HN 0.340 nan 8.230 nan 0.000 0.485 59 P HA 0.133 nan 4.420 nan 0.000 0.274 59 P C -1.033 176.248 177.300 -0.032 0.000 1.246 59 P CA -0.624 62.437 63.100 -0.064 0.000 0.795 59 P CB 0.574 32.212 31.700 -0.103 0.000 1.006 60 K N 1.524 121.916 120.400 -0.013 0.000 2.485 60 K HA 0.136 4.456 4.320 -0.000 0.000 0.277 60 K C -1.998 174.587 176.600 -0.025 0.000 0.990 60 K CA -0.977 55.304 56.287 -0.010 0.000 0.994 60 K CB -0.882 31.618 32.500 -0.001 0.000 0.906 60 K HN 0.389 nan 8.250 nan 0.000 0.488 61 P HA -0.030 nan 4.420 nan 0.000 0.269 61 P C -0.935 176.327 177.300 -0.063 0.000 1.209 61 P CA 0.002 63.083 63.100 -0.033 0.000 0.776 61 P CB 0.495 32.184 31.700 -0.018 0.000 0.876 62 K N -0.217 120.122 120.400 -0.101 0.000 2.395 62 K HA 0.740 5.060 4.320 -0.000 0.000 0.247 62 K C -1.183 175.284 176.600 -0.221 0.000 0.973 62 K CA -0.730 55.443 56.287 -0.190 0.000 0.828 62 K CB 1.385 33.709 32.500 -0.293 0.000 1.272 62 K HN 0.157 nan 8.250 nan 0.000 0.439 63 T N 2.079 116.479 114.554 -0.256 0.000 2.812 63 T HA 0.430 4.780 4.350 -0.000 0.000 0.282 63 T C -1.176 173.367 174.700 -0.262 0.000 0.990 63 T CA -0.520 61.474 62.100 -0.176 0.000 0.960 63 T CB 0.177 69.004 68.868 -0.068 0.000 0.948 63 T HN 0.351 nan 8.240 nan 0.000 0.438 64 F N 2.768 122.716 119.950 -0.004 0.000 2.411 64 F HA 0.483 5.010 4.527 0.000 0.000 0.350 64 F C 0.667 176.461 175.800 -0.009 0.000 1.114 64 F CA -1.073 56.923 58.000 -0.006 0.000 1.135 64 F CB 0.524 39.522 39.000 -0.005 0.000 1.120 64 F HN 0.366 nan 8.300 nan 0.000 0.495 65 I N 5.270 125.928 120.570 0.147 0.000 2.337 65 I HA 0.172 4.342 4.170 -0.000 0.000 0.291 65 I C -0.351 175.807 176.117 0.068 0.000 1.046 65 I CA -0.236 61.111 61.300 0.077 0.000 1.324 65 I CB 0.413 38.431 38.000 0.030 0.000 1.409 65 I HN 0.357 nan 8.210 nan 0.000 0.494 66 L N 8.495 129.746 121.223 0.047 0.000 2.350 66 L HA 0.472 4.812 4.340 -0.000 0.000 0.275 66 L C -1.958 174.887 176.870 -0.042 0.000 1.099 66 L CA -1.844 53.005 54.840 0.014 0.000 0.808 66 L CB 0.327 42.402 42.059 0.027 0.000 1.149 66 L HN 0.369 nan 8.230 nan 0.000 0.442 67 P HA 0.113 nan 4.420 nan 0.000 0.276 67 P C -0.544 176.602 177.300 -0.257 0.000 1.261 67 P CA -0.133 62.772 63.100 -0.325 0.000 0.800 67 P CB 0.382 31.738 31.700 -0.575 0.000 1.066 68 H N -0.733 118.331 119.070 -0.011 0.000 2.862 68 H HA -0.174 4.382 4.556 0.000 0.000 0.290 68 H C 1.131 176.456 175.328 -0.005 0.000 1.211 68 H CA 1.142 57.181 56.048 -0.014 0.000 1.140 68 H CB -2.312 27.437 29.762 -0.022 0.000 1.341 68 H HN 0.950 nan 8.280 nan 0.000 0.392 69 G N 0.116 108.943 108.800 0.046 0.000 2.148 69 G HA2 -0.398 3.562 3.960 -0.000 0.000 0.254 69 G HA3 -0.398 3.562 3.960 -0.000 0.000 0.254 69 G C 1.222 176.147 174.900 0.042 0.000 0.981 69 G CA 0.477 45.601 45.100 0.039 0.000 0.670 69 G HN 0.491 nan 8.290 nan 0.000 0.528 70 R N 0.375 120.903 120.500 0.047 0.000 2.323 70 R HA 0.313 4.653 4.340 -0.000 0.000 0.198 70 R C 1.830 178.151 176.300 0.035 0.000 0.988 70 R CA 1.338 57.465 56.100 0.045 0.000 1.041 70 R CB -0.287 30.046 30.300 0.055 0.000 0.926 70 R HN 1.574 nan 8.270 nan 0.000 0.476 71 G N 0.494 109.312 108.800 0.029 0.000 2.513 71 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.227 71 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.227 71 G C -0.255 174.668 174.900 0.038 0.000 1.176 71 G CA -0.170 44.948 45.100 0.030 0.000 0.967 71 G HN 0.357 nan 8.290 nan 0.000 0.587 72 T N -2.416 112.167 114.554 0.048 0.000 2.841 72 T HA 0.752 5.102 4.350 -0.000 0.000 0.296 72 T C -1.202 173.552 174.700 0.090 0.000 1.166 72 T CA 0.013 62.157 62.100 0.073 0.000 1.007 72 T CB 2.178 71.081 68.868 0.059 0.000 1.253 72 T HN 1.987 nan 8.240 nan 0.000 0.511 73 L N 0.648 121.961 121.223 0.149 0.000 2.409 73 L HA 0.750 5.090 4.340 -0.000 0.000 0.272 73 L C -0.935 176.052 176.870 0.196 0.000 0.980 73 L CA -0.026 54.915 54.840 0.168 0.000 0.826 73 L CB 2.248 44.420 42.059 0.189 0.000 1.268 73 L HN 0.971 nan 8.230 nan 0.000 0.407 74 T N 4.812 119.438 114.554 0.119 0.000 2.792 74 T HA 0.764 5.114 4.350 -0.000 0.000 0.280 74 T C -0.976 173.773 174.700 0.081 0.000 0.990 74 T CA -0.385 61.760 62.100 0.074 0.000 0.960 74 T CB 1.371 70.259 68.868 0.034 0.000 0.939 74 T HN 0.634 nan 8.240 nan 0.000 0.439 75 V N 1.658 121.616 119.914 0.073 0.000 2.932 75 V HA 0.764 4.883 4.120 -0.000 0.000 0.307 75 V C -3.017 173.093 176.094 0.028 0.000 1.147 75 V CA -3.008 59.336 62.300 0.072 0.000 0.951 75 V CB 1.928 33.828 31.823 0.129 0.000 1.031 75 V HN 0.521 nan 8.190 nan 0.000 0.426 76 P HA 0.572 nan 4.420 nan 0.000 0.272 76 P C 0.068 177.388 177.300 0.033 0.000 1.230 76 P CA 0.493 63.612 63.100 0.032 0.000 0.788 76 P CB 1.274 32.988 31.700 0.023 0.000 0.949 77 G N 0.337 109.161 108.800 0.039 0.000 2.727 77 G HA2 0.568 4.528 3.960 -0.000 0.000 0.289 77 G HA3 0.568 4.528 3.960 -0.000 0.000 0.289 77 G C -3.090 171.828 174.900 0.031 0.000 1.418 77 G CA -1.370 43.750 45.100 0.033 0.000 0.818 77 G HN 0.232 nan 8.290 nan 0.000 0.486 78 P HA 0.172 nan 4.420 nan 0.000 0.261 78 P C -0.602 176.708 177.300 0.017 0.000 1.183 78 P CA 0.380 63.491 63.100 0.019 0.000 0.761 78 P CB 0.575 32.284 31.700 0.016 0.000 0.785 79 E N 1.664 121.870 120.200 0.011 0.000 2.175 79 E HA 0.471 4.821 4.350 -0.000 0.000 0.278 79 E C -0.372 176.223 176.600 -0.008 0.000 0.969 79 E CA -0.285 56.117 56.400 0.003 0.000 0.796 79 E CB 1.614 31.313 29.700 -0.003 0.000 1.104 79 E HN 0.483 nan 8.360 nan 0.000 0.395 80 S N 1.487 117.180 115.700 -0.012 0.000 2.533 80 S HA 0.285 4.755 4.470 -0.000 0.000 0.271 80 S C 0.516 175.098 174.600 -0.029 0.000 1.143 80 S CA -0.838 57.350 58.200 -0.021 0.000 0.891 80 S CB 1.700 64.893 63.200 -0.012 0.000 1.105 80 S HN 0.282 nan 8.310 nan 0.000 0.468 81 E N 1.033 121.203 120.200 -0.050 0.000 2.153 81 E HA -0.095 4.255 4.350 -0.000 0.000 0.194 81 E C -0.318 176.247 176.600 -0.059 0.000 0.988 81 E CA 1.058 57.413 56.400 -0.075 0.000 0.811 81 E CB -0.394 29.239 29.700 -0.112 0.000 0.746 81 E HN 0.800 nan 8.360 nan 0.000 0.466 82 D N 0.053 120.434 120.400 -0.032 0.000 2.945 82 D HA -0.196 4.444 4.640 -0.000 0.000 0.225 82 D C -0.107 176.200 176.300 0.011 0.000 1.158 82 D CA 1.343 55.344 54.000 0.002 0.000 0.805 82 D CB -1.225 39.593 40.800 0.029 0.000 1.098 82 D HN 0.429 nan 8.370 nan 0.000 0.426 83 R N -2.048 118.427 120.500 -0.042 0.000 2.664 83 R HA 0.639 4.979 4.340 -0.000 0.000 0.266 83 R C -3.169 173.079 176.300 -0.088 0.000 1.046 83 R CA -1.450 54.621 56.100 -0.048 0.000 0.885 83 R CB 0.737 30.918 30.300 -0.198 0.000 1.254 83 R HN -0.239 nan 8.270 nan 0.000 0.465 84 P HA 0.289 nan 4.420 nan 0.000 0.275 84 P C -0.773 176.464 177.300 -0.104 0.000 1.227 84 P CA -0.313 62.754 63.100 -0.054 0.000 0.781 84 P CB 0.742 32.437 31.700 -0.009 0.000 0.906 85 I N 1.643 122.154 120.570 -0.099 0.000 2.420 85 I HA 0.311 4.481 4.170 -0.000 0.000 0.282 85 I C 0.457 176.530 176.117 -0.073 0.000 1.019 85 I CA -0.706 60.523 61.300 -0.117 0.000 1.130 85 I CB 1.538 39.454 38.000 -0.139 0.000 1.262 85 I HN 0.323 nan 8.210 nan 0.000 0.454 86 A N 8.475 131.261 122.820 -0.057 0.000 3.063 86 A HA 0.604 4.924 4.320 -0.000 0.000 0.263 86 A C -0.192 177.378 177.584 -0.023 0.000 1.736 86 A CA 0.119 52.137 52.037 -0.032 0.000 1.408 86 A CB -0.562 18.426 19.000 -0.021 0.000 1.108 86 A HN 0.647 nan 8.150 nan 0.000 0.621 87 L N 0.203 121.415 121.223 -0.018 0.000 2.350 87 L HA 0.864 5.204 4.340 -0.000 0.000 0.260 87 L C 0.031 176.923 176.870 0.037 0.000 1.015 87 L CA -0.737 54.114 54.840 0.017 0.000 0.821 87 L CB 2.334 44.404 42.059 0.019 0.000 1.370 87 L HN 0.424 nan 8.230 nan 0.000 0.416 88 A N 1.345 124.213 122.820 0.081 0.000 2.498 88 A HA 0.659 4.979 4.320 -0.000 0.000 0.298 88 A C -0.837 176.839 177.584 0.153 0.000 1.075 88 A CA -0.717 51.376 52.037 0.095 0.000 0.714 88 A CB 1.691 20.718 19.000 0.044 0.000 1.299 88 A HN 0.719 nan 8.150 nan 0.000 0.407 89 R N 0.272 120.878 120.500 0.177 0.000 2.697 89 R HA 0.148 4.488 4.340 -0.000 0.000 0.265 89 R C 0.944 177.237 176.300 -0.012 0.000 1.009 89 R CA 1.156 57.319 56.100 0.105 0.000 1.099 89 R CB 0.323 30.675 30.300 0.088 0.000 0.965 89 R HN 0.875 nan 8.270 nan 0.000 0.428 90 T N -1.768 112.730 114.554 -0.093 0.000 3.044 90 T HA 0.388 4.738 4.350 -0.000 0.000 0.260 90 T C 0.266 174.868 174.700 -0.163 0.000 1.019 90 T CA -0.054 61.989 62.100 -0.095 0.000 0.921 90 T CB 0.677 69.498 68.868 -0.078 0.000 1.053 90 T HN 0.559 nan 8.240 nan 0.000 0.533 91 A N 0.921 123.631 122.820 -0.183 0.000 2.532 91 A HA 0.727 5.047 4.320 -0.000 0.000 0.290 91 A C 0.769 178.259 177.584 -0.156 0.000 1.143 91 A CA -0.275 51.583 52.037 -0.299 0.000 0.728 91 A CB 1.263 19.865 19.000 -0.663 0.000 1.317 91 A HN 0.620 nan 8.150 nan 0.000 0.414 92 V N -1.187 118.632 119.914 -0.158 0.000 3.649 92 V HA 0.333 4.452 4.120 -0.000 0.000 0.275 92 V C 0.495 176.576 176.094 -0.021 0.000 1.281 92 V CA 1.103 63.360 62.300 -0.070 0.000 1.143 92 V CB -1.378 30.405 31.823 -0.066 0.000 0.892 92 V HN 1.199 nan 8.190 nan 0.000 0.441 93 S N -1.261 114.440 115.700 0.002 0.000 2.661 93 S HA 0.563 5.033 4.470 -0.000 0.000 0.285 93 S C -0.594 174.120 174.600 0.189 0.000 1.138 93 S CA -0.841 57.413 58.200 0.091 0.000 0.855 93 S CB 1.782 65.046 63.200 0.105 0.000 1.136 93 S HN 0.343 nan 8.310 nan 0.000 0.484 94 E N -0.193 120.101 120.200 0.157 0.000 2.404 94 E HA 0.415 4.765 4.350 -0.000 0.000 0.261 94 E C 0.960 177.645 176.600 0.142 0.000 1.074 94 E CA 0.939 57.424 56.400 0.143 0.000 0.917 94 E CB 0.688 30.438 29.700 0.082 0.000 0.965 94 E HN 1.250 nan 8.360 nan 0.000 0.433 95 G N 1.874 110.720 108.800 0.075 0.000 2.179 95 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.220 95 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.220 95 G C -0.219 174.489 174.900 -0.321 0.000 0.990 95 G CA -0.438 44.594 45.100 -0.114 0.000 0.646 95 G HN 0.351 nan 8.290 nan 0.000 0.517 96 F N 1.000 120.892 119.950 -0.097 0.000 2.457 96 F HA 0.670 5.197 4.527 -0.000 0.000 0.330 96 F C -1.630 173.992 175.800 -0.296 0.000 1.069 96 F CA -2.386 55.521 58.000 -0.156 0.000 1.009 96 F CB 0.924 39.834 39.000 -0.150 0.000 1.276 96 F HN -0.172 nan 8.300 nan 0.000 0.492 97 P HA 0.155 nan 4.420 nan 0.000 0.272 97 P C -1.564 175.544 177.300 -0.320 0.000 1.230 97 P CA -0.066 62.975 63.100 -0.098 0.000 0.788 97 P CB 0.310 32.017 31.700 0.011 0.000 0.949 98 H N -0.460 118.642 119.070 0.053 0.000 2.539 98 H HA 0.586 5.142 4.556 -0.000 0.000 0.332 98 H C -0.164 175.183 175.328 0.031 0.000 1.031 98 H CA -0.675 55.395 56.048 0.036 0.000 1.206 98 H CB 0.975 30.748 29.762 0.019 0.000 1.446 98 H HN 0.387 nan 8.280 nan 0.000 0.496 99 A N 4.817 127.693 122.820 0.093 0.000 2.363 99 A HA 0.367 4.687 4.320 -0.000 0.000 0.270 99 A C -2.348 175.266 177.584 0.051 0.000 1.121 99 A CA -1.566 50.508 52.037 0.061 0.000 0.800 99 A CB -0.057 18.962 19.000 0.032 0.000 1.052 99 A HN 0.472 nan 8.150 nan 0.000 0.493 100 P HA 0.032 nan 4.420 nan 0.000 0.262 100 P C 1.003 178.294 177.300 -0.014 0.000 1.182 100 P CA 0.584 63.677 63.100 -0.011 0.000 0.761 100 P CB 0.624 32.282 31.700 -0.069 0.000 0.795 101 T N -0.116 114.430 114.554 -0.014 0.000 3.081 101 T HA 0.225 4.575 4.350 -0.000 0.000 0.255 101 T C 1.008 175.696 174.700 -0.020 0.000 1.113 101 T CA 0.706 62.799 62.100 -0.011 0.000 1.082 101 T CB -0.149 68.716 68.868 -0.006 0.000 0.939 101 T HN 0.441 nan 8.240 nan 0.000 0.506 102 G N 0.412 109.192 108.800 -0.033 0.000 3.291 102 G HA2 0.431 4.391 3.960 -0.000 0.000 0.173 102 G HA3 0.431 4.391 3.960 -0.000 0.000 0.173 102 G C -1.605 173.254 174.900 -0.068 0.000 1.099 102 G CA -0.394 44.684 45.100 -0.036 0.000 0.794 102 G HN 0.207 nan 8.290 nan 0.000 0.651 103 D N 1.265 121.625 120.400 -0.068 0.000 2.347 103 D HA 0.311 4.951 4.640 -0.000 0.000 0.235 103 D C -1.188 175.017 176.300 -0.158 0.000 1.149 103 D CA -2.025 51.910 54.000 -0.110 0.000 0.850 103 D CB 1.974 42.740 40.800 -0.055 0.000 1.061 103 D HN -0.047 nan 8.370 nan 0.000 0.487 104 P HA -0.134 nan 4.420 nan 0.000 0.220 104 P C 1.688 178.836 177.300 -0.253 0.000 1.148 104 P CA 0.724 63.605 63.100 -0.364 0.000 0.803 104 P CB 0.310 31.538 31.700 -0.786 0.000 0.782 105 M N 0.158 119.590 119.600 -0.279 0.000 2.099 105 M HA -0.099 4.381 4.480 -0.000 0.000 0.262 105 M C 2.054 178.435 176.300 0.135 0.000 1.067 105 M CA 1.735 56.974 55.300 -0.103 0.000 1.124 105 M CB -1.222 31.254 32.600 -0.208 0.000 1.353 105 M HN 0.020 nan 8.290 nan 0.000 0.410 106 K N 0.053 120.518 120.400 0.108 0.000 2.097 106 K HA -0.146 4.174 4.320 -0.000 0.000 0.206 106 K C 1.231 177.915 176.600 0.141 0.000 1.049 106 K CA 1.123 57.496 56.287 0.143 0.000 0.933 106 K CB -0.172 32.374 32.500 0.078 0.000 0.717 106 K HN 0.311 nan 8.250 nan 0.000 0.442 107 D N -0.436 120.018 120.400 0.089 0.000 2.349 107 D HA 0.030 4.670 4.640 -0.000 0.000 0.215 107 D C 0.647 177.035 176.300 0.146 0.000 1.016 107 D CA 0.550 54.609 54.000 0.098 0.000 0.870 107 D CB 0.372 41.183 40.800 0.018 0.000 0.917 107 D HN 0.341 nan 8.370 nan 0.000 0.524 108 G N 1.046 109.959 108.800 0.188 0.000 2.324 108 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.292 108 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.292 108 G C 0.325 175.211 174.900 -0.024 0.000 1.079 108 G CA 0.558 45.792 45.100 0.223 0.000 1.026 108 G HN 0.429 nan 8.290 nan 0.000 0.506 109 V N -3.087 116.831 119.914 0.006 0.000 3.164 109 V HA 1.023 5.143 4.120 -0.000 0.000 0.313 109 V C 1.581 177.727 176.094 0.088 0.000 1.188 109 V CA 0.195 62.486 62.300 -0.015 0.000 1.058 109 V CB 1.265 33.069 31.823 -0.031 0.000 1.110 109 V HN 2.315 nan 8.190 nan 0.000 0.453 110 G N 1.050 109.900 108.800 0.084 0.000 2.582 110 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.288 110 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.288 110 G C -1.050 173.907 174.900 0.094 0.000 1.247 110 G CA 0.479 45.657 45.100 0.131 0.000 0.972 110 G HN 1.013 nan 8.290 nan 0.000 0.557 111 P HA 0.196 nan 4.420 nan 0.000 0.237 111 P C 1.178 178.520 177.300 0.069 0.000 1.178 111 P CA 1.770 64.877 63.100 0.012 0.000 0.766 111 P CB -0.129 31.512 31.700 -0.100 0.000 0.876 112 A N -0.475 122.446 122.820 0.169 0.000 2.278 112 A HA 0.177 4.497 4.320 -0.000 0.000 0.212 112 A C 1.056 178.743 177.584 0.172 0.000 1.213 112 A CA -0.010 52.124 52.037 0.162 0.000 0.840 112 A CB -0.744 18.357 19.000 0.168 0.000 0.866 112 A HN 0.101 nan 8.150 nan 0.000 0.489 113 S N 1.467 117.226 115.700 0.098 0.000 2.568 113 S HA 0.289 4.759 4.470 -0.000 0.000 0.282 113 S C -0.092 174.586 174.600 0.130 0.000 1.338 113 S CA 0.033 58.244 58.200 0.018 0.000 1.045 113 S CB 0.100 63.268 63.200 -0.053 0.000 0.873 113 S HN 0.648 nan 8.310 nan 0.000 0.516 114 W N 0.519 121.835 121.300 0.027 0.000 2.882 114 W HA 0.741 5.401 4.660 -0.000 0.000 0.345 114 W C -1.726 174.798 176.519 0.009 0.000 1.125 114 W CA -1.115 56.242 57.345 0.020 0.000 1.167 114 W CB 0.231 29.704 29.460 0.022 0.000 1.431 114 W HN 0.237 nan 8.180 nan 0.000 0.543 115 V N 2.127 122.224 119.914 0.306 0.000 2.630 115 V HA 0.473 4.593 4.120 -0.000 0.000 0.305 115 V C 0.640 176.953 176.094 0.366 0.000 1.046 115 V CA -0.785 61.611 62.300 0.161 0.000 0.934 115 V CB 1.380 33.258 31.823 0.091 0.000 1.003 115 V HN 0.722 nan 8.190 nan 0.000 0.451 116 A N 5.165 128.133 122.820 0.247 0.000 3.048 116 A HA 0.248 4.568 4.320 -0.000 0.000 0.264 116 A C 0.778 178.466 177.584 0.174 0.000 1.796 116 A CA -0.088 52.138 52.037 0.315 0.000 1.445 116 A CB -0.793 18.334 19.000 0.212 0.000 1.074 116 A HN 0.797 nan 8.150 nan 0.000 0.621 117 R N -0.036 120.561 120.500 0.161 0.000 2.707 117 R HA 0.243 4.583 4.340 -0.000 0.000 0.270 117 R C 0.475 176.815 176.300 0.066 0.000 1.083 117 R CA -0.691 55.463 56.100 0.090 0.000 1.182 117 R CB 0.441 30.787 30.300 0.077 0.000 1.084 117 R HN 0.588 nan 8.270 nan 0.000 0.528 118 R N 0.995 121.522 120.500 0.045 0.000 2.537 118 R HA -0.124 4.216 4.340 -0.000 0.000 0.281 118 R C -0.121 176.191 176.300 0.020 0.000 0.988 118 R CA 0.503 56.622 56.100 0.032 0.000 1.077 118 R CB 0.141 30.458 30.300 0.028 0.000 0.932 118 R HN 0.448 nan 8.270 nan 0.000 0.409 119 D N 4.589 124.996 120.400 0.011 0.000 3.085 119 D HA 0.164 4.804 4.640 -0.000 0.000 0.243 119 D C -0.855 175.442 176.300 -0.005 0.000 1.232 119 D CA 0.184 54.178 54.000 -0.010 0.000 0.913 119 D CB -0.305 40.484 40.800 -0.019 0.000 1.108 119 D HN 0.316 nan 8.370 nan 0.000 0.468 120 L N 0.460 121.686 121.223 0.005 0.000 2.376 120 L HA 0.536 4.876 4.340 -0.000 0.000 0.258 120 L C -2.372 174.507 176.870 0.015 0.000 1.013 120 L CA -2.386 52.460 54.840 0.010 0.000 0.822 120 L CB 2.557 44.627 42.059 0.017 0.000 1.388 120 L HN -0.135 nan 8.230 nan 0.000 0.413 121 P HA 0.101 nan 4.420 nan 0.000 0.275 121 P C -0.974 176.347 177.300 0.034 0.000 1.228 121 P CA -0.403 62.716 63.100 0.032 0.000 0.786 121 P CB 0.606 32.328 31.700 0.037 0.000 0.927 122 E N 2.043 122.270 120.200 0.046 0.000 2.413 122 E HA 0.124 4.474 4.350 -0.000 0.000 0.263 122 E C -0.769 175.852 176.600 0.036 0.000 1.015 122 E CA -0.130 56.297 56.400 0.045 0.000 0.916 122 E CB 0.170 29.902 29.700 0.054 0.000 0.947 122 E HN 0.340 nan 8.360 nan 0.000 0.440 123 L N 3.542 124.782 121.223 0.029 0.000 2.334 123 L HA 0.315 4.655 4.340 -0.000 0.000 0.273 123 L C 0.127 177.009 176.870 0.019 0.000 1.013 123 L CA -1.178 53.652 54.840 -0.017 0.000 0.816 123 L CB 1.446 43.436 42.059 -0.116 0.000 1.278 123 L HN 0.704 nan 8.230 nan 0.000 0.431 124 D N 0.679 121.086 120.400 0.011 0.000 2.440 124 D HA 0.100 4.740 4.640 -0.000 0.000 0.269 124 D C 1.228 177.577 176.300 0.080 0.000 1.249 124 D CA -0.212 53.827 54.000 0.064 0.000 1.055 124 D CB 0.512 41.378 40.800 0.110 0.000 1.104 124 D HN 0.552 nan 8.370 nan 0.000 0.561 125 G N -2.032 106.818 108.800 0.083 0.000 2.509 125 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.218 125 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.218 125 G C 0.880 175.743 174.900 -0.062 0.000 1.124 125 G CA 0.601 45.715 45.100 0.024 0.000 0.776 125 G HN 0.606 nan 8.290 nan 0.000 0.547 126 H N -1.078 117.997 119.070 0.008 0.000 2.586 126 H HA 0.357 4.913 4.556 -0.000 0.000 0.273 126 H C 1.909 176.956 175.328 -0.469 0.000 0.997 126 H CA 0.297 56.275 56.048 -0.117 0.000 1.177 126 H CB 0.642 30.380 29.762 -0.041 0.000 1.471 126 H HN 0.327 nan 8.280 nan 0.000 0.538 127 G N 0.593 109.072 108.800 -0.535 0.000 2.143 127 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.249 127 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.249 127 G C -0.187 174.368 174.900 -0.576 0.000 0.981 127 G CA -0.115 44.406 45.100 -0.965 0.000 0.665 127 G HN 0.432 nan 8.290 nan 0.000 0.528 128 H N 0.180 119.172 119.070 -0.130 0.000 2.508 128 H HA 0.370 4.926 4.556 -0.000 0.000 0.344 128 H C 0.557 175.842 175.328 -0.072 0.000 1.192 128 H CA -0.886 55.115 56.048 -0.079 0.000 1.290 128 H CB 0.533 30.271 29.762 -0.040 0.000 1.571 128 H HN 0.100 nan 8.280 nan 0.000 0.555 129 N N 1.650 120.396 118.700 0.077 0.000 2.411 129 N HA -0.087 4.653 4.740 -0.000 0.000 0.265 129 N C 1.346 176.871 175.510 0.026 0.000 1.266 129 N CA 0.270 53.337 53.050 0.029 0.000 0.889 129 N CB 0.895 39.386 38.487 0.007 0.000 1.069 129 N HN 0.604 nan 8.380 nan 0.000 0.476 130 K N 2.749 123.168 120.400 0.032 0.000 2.057 130 K HA 0.009 4.329 4.320 -0.000 0.000 0.207 130 K C 0.085 176.693 176.600 0.014 0.000 1.049 130 K CA 0.978 57.284 56.287 0.032 0.000 0.931 130 K CB 0.194 32.724 32.500 0.050 0.000 0.714 130 K HN 0.526 nan 8.250 nan 0.000 0.440 131 I N 1.770 122.371 120.570 0.051 0.000 2.378 131 I HA 0.253 4.423 4.170 -0.000 0.000 0.291 131 I C -0.748 175.374 176.117 0.008 0.000 0.992 131 I CA -0.758 60.596 61.300 0.091 0.000 1.154 131 I CB 1.912 40.069 38.000 0.263 0.000 1.315 131 I HN 0.006 nan 8.210 nan 0.000 0.448 132 K N 6.650 126.952 120.400 -0.164 0.000 2.477 132 K HA 0.497 4.817 4.320 -0.000 0.000 0.255 132 K C -2.737 173.391 176.600 -0.788 0.000 0.952 132 K CA -1.788 54.215 56.287 -0.475 0.000 0.826 132 K CB 2.548 34.822 32.500 -0.376 0.000 1.331 132 K HN 0.225 nan 8.250 nan 0.000 0.437 133 P HA -0.018 nan 4.420 nan 0.000 0.268 133 P C 0.267 177.252 177.300 -0.524 0.000 1.205 133 P CA 0.134 62.468 63.100 -1.277 0.000 0.771 133 P CB 0.682 31.685 31.700 -1.161 0.000 0.858 134 M N 3.560 122.990 119.600 -0.283 0.000 2.202 134 M HA -0.206 4.274 4.480 -0.000 0.000 0.262 134 M C 1.982 178.232 176.300 -0.085 0.000 1.063 134 M CA 1.947 57.171 55.300 -0.126 0.000 1.097 134 M CB -0.331 32.267 32.600 -0.003 0.000 1.382 134 M HN 0.307 nan 8.290 nan 0.000 0.413 135 K N -0.417 119.923 120.400 -0.101 0.000 2.281 135 K HA -0.102 4.218 4.320 -0.000 0.000 0.203 135 K C 1.224 177.773 176.600 -0.084 0.000 1.046 135 K CA 1.544 57.793 56.287 -0.064 0.000 0.938 135 K CB -0.362 32.106 32.500 -0.053 0.000 0.737 135 K HN 0.366 nan 8.250 nan 0.000 0.458 136 A N 0.660 123.389 122.820 -0.152 0.000 2.348 136 A HA 0.454 4.774 4.320 -0.000 0.000 0.224 136 A C 0.637 178.143 177.584 -0.130 0.000 1.227 136 A CA 0.009 51.957 52.037 -0.148 0.000 0.885 136 A CB 0.286 19.159 19.000 -0.212 0.000 0.933 136 A HN 0.362 nan 8.150 nan 0.000 0.506 137 A N 0.754 123.514 122.820 -0.100 0.000 2.322 137 A HA 0.692 5.012 4.320 -0.000 0.000 0.327 137 A C 0.385 178.067 177.584 0.164 0.000 1.394 137 A CA 0.116 52.126 52.037 -0.046 0.000 0.921 137 A CB -0.144 18.708 19.000 -0.247 0.000 1.153 137 A HN 0.950 nan 8.150 nan 0.000 0.523 138 A N 1.992 124.891 122.820 0.131 0.000 2.401 138 A HA 0.580 4.900 4.320 -0.000 0.000 0.259 138 A C 0.785 178.465 177.584 0.161 0.000 1.103 138 A CA 0.204 52.312 52.037 0.119 0.000 0.789 138 A CB 0.344 19.366 19.000 0.037 0.000 1.035 138 A HN 1.502 nan 8.150 nan 0.000 0.491 139 G N 1.885 110.724 108.800 0.064 0.000 2.922 139 G HA2 0.500 4.460 3.960 -0.000 0.000 0.335 139 G HA3 0.500 4.460 3.960 -0.000 0.000 0.335 139 G C -0.520 174.429 174.900 0.082 0.000 1.016 139 G CA -0.312 44.842 45.100 0.091 0.000 1.306 139 G HN 0.451 nan 8.290 nan 0.000 0.465 140 F N 3.151 123.131 119.950 0.051 0.000 2.429 140 F HA 0.409 4.936 4.527 -0.000 0.000 0.348 140 F C 1.227 177.066 175.800 0.065 0.000 1.109 140 F CA 0.211 58.211 58.000 -0.001 0.000 1.232 140 F CB 0.968 39.940 39.000 -0.046 0.000 1.157 140 F HN 0.563 nan 8.300 nan 0.000 0.564 141 H N -0.400 118.740 119.070 0.116 0.000 3.042 141 H HA 0.382 4.938 4.556 -0.000 0.000 0.346 141 H C -1.410 173.963 175.328 0.075 0.000 1.294 141 H CA -1.187 54.906 56.048 0.075 0.000 1.141 141 H CB 0.257 30.032 29.762 0.022 0.000 1.872 141 H HN 0.281 nan 8.280 nan 0.000 0.541 142 V N 2.364 122.349 119.914 0.120 0.000 2.617 142 V HA -0.029 4.091 4.120 -0.000 0.000 0.304 142 V C 1.311 177.482 176.094 0.128 0.000 1.040 142 V CA 1.219 63.566 62.300 0.079 0.000 1.149 142 V CB 0.885 32.764 31.823 0.093 0.000 0.914 142 V HN 0.919 nan 8.190 nan 0.000 0.487 143 S N 2.279 118.002 115.700 0.038 0.000 2.578 143 S HA 0.683 5.153 4.470 -0.000 0.000 0.228 143 S C 0.279 174.913 174.600 0.056 0.000 1.022 143 S CA 0.276 58.518 58.200 0.070 0.000 0.967 143 S CB 0.694 63.878 63.200 -0.027 0.000 0.914 143 S HN 1.435 nan 8.310 nan 0.000 0.515 144 A N -0.180 122.667 122.820 0.044 0.000 2.590 144 A HA 0.712 5.032 4.320 -0.000 0.000 0.296 144 A C 0.181 177.785 177.584 0.034 0.000 1.050 144 A CA -0.121 51.938 52.037 0.036 0.000 0.697 144 A CB 0.271 19.286 19.000 0.026 0.000 1.277 144 A HN 1.814 nan 8.150 nan 0.000 0.411 145 G N 0.262 109.080 108.800 0.031 0.000 2.756 145 G HA2 0.347 4.307 3.960 -0.000 0.000 0.678 145 G HA3 0.347 4.307 3.960 -0.000 0.000 0.678 145 G C -0.335 174.586 174.900 0.035 0.000 1.349 145 G CA 0.062 45.181 45.100 0.030 0.000 0.847 145 G HN 2.006 nan 8.290 nan 0.000 0.548 146 K N 0.470 120.890 120.400 0.033 0.000 2.412 146 K HA 0.288 4.608 4.320 -0.000 0.000 0.284 146 K C 0.603 177.228 176.600 0.043 0.000 1.046 146 K CA -0.154 56.154 56.287 0.036 0.000 0.999 146 K CB 0.408 32.928 32.500 0.033 0.000 0.941 146 K HN 0.660 nan 8.250 nan 0.000 0.474 147 N N 6.307 125.034 118.700 0.045 0.000 2.431 147 N HA 0.069 4.809 4.740 -0.000 0.000 0.265 147 N C -1.857 173.684 175.510 0.052 0.000 1.184 147 N CA -1.898 51.183 53.050 0.053 0.000 0.943 147 N CB 0.960 39.479 38.487 0.055 0.000 1.080 147 N HN 0.485 nan 8.380 nan 0.000 0.477 148 P HA 0.029 nan 4.420 nan 0.000 0.236 148 P C 0.396 177.732 177.300 0.060 0.000 1.177 148 P CA 0.392 63.528 63.100 0.059 0.000 0.773 148 P CB 0.353 32.094 31.700 0.068 0.000 0.878 149 I N 0.522 121.130 120.570 0.063 0.000 2.587 149 I HA 0.138 4.308 4.170 -0.000 0.000 0.284 149 I C 1.626 177.772 176.117 0.048 0.000 1.134 149 I CA 1.240 62.577 61.300 0.062 0.000 1.410 149 I CB -0.301 37.739 38.000 0.066 0.000 1.392 149 I HN 0.164 nan 8.210 nan 0.000 0.545 150 G N 5.202 114.029 108.800 0.044 0.000 2.232 150 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.226 150 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.226 150 G C 0.187 175.103 174.900 0.027 0.000 0.996 150 G CA -0.624 44.495 45.100 0.032 0.000 0.626 150 G HN 0.444 nan 8.290 nan 0.000 0.509 151 L N 3.115 124.357 121.223 0.032 0.000 2.439 151 L HA 0.371 4.711 4.340 -0.000 0.000 0.269 151 L C -1.284 175.596 176.870 0.017 0.000 1.179 151 L CA -1.798 53.058 54.840 0.027 0.000 0.828 151 L CB 0.602 42.682 42.059 0.036 0.000 1.106 151 L HN 0.041 nan 8.230 nan 0.000 0.467 152 P HA 0.085 nan 4.420 nan 0.000 0.272 152 P C -0.930 176.360 177.300 -0.016 0.000 1.223 152 P CA -0.218 62.874 63.100 -0.013 0.000 0.784 152 P CB 1.236 32.929 31.700 -0.013 0.000 0.923 153 V N 3.731 123.607 119.914 -0.063 0.000 2.384 153 V HA 0.408 4.528 4.120 -0.000 0.000 0.287 153 V C 0.673 176.670 176.094 -0.163 0.000 1.020 153 V CA -0.564 61.685 62.300 -0.084 0.000 0.850 153 V CB 1.173 32.937 31.823 -0.098 0.000 0.987 153 V HN 0.530 nan 8.190 nan 0.000 0.436 154 R N 2.594 123.041 120.500 -0.088 0.000 2.514 154 R HA 0.709 5.049 4.340 -0.000 0.000 0.301 154 R C 0.258 176.468 176.300 -0.149 0.000 0.962 154 R CA -0.248 55.805 56.100 -0.079 0.000 0.882 154 R CB 1.815 32.169 30.300 0.090 0.000 1.143 154 R HN 0.879 nan 8.270 nan 0.000 0.452 155 G N 0.495 109.237 108.800 -0.097 0.000 2.557 155 G HA2 0.182 4.142 3.960 -0.000 0.000 0.302 155 G HA3 0.182 4.142 3.960 -0.000 0.000 0.302 155 G C 0.834 175.724 174.900 -0.018 0.000 1.311 155 G CA -0.469 44.638 45.100 0.011 0.000 1.030 155 G HN 0.938 nan 8.290 nan 0.000 0.509 156 C N -0.877 118.445 119.300 0.035 0.000 2.472 156 C HA 0.076 4.536 4.460 -0.000 0.000 0.278 156 C C 1.605 176.664 174.990 0.114 0.000 1.447 156 C CA 0.658 59.739 59.018 0.104 0.000 1.773 156 C CB -0.948 26.845 27.740 0.088 0.000 1.793 156 C HN 0.639 nan 8.230 nan 0.000 0.544 157 D N 0.863 121.318 120.400 0.091 0.000 2.336 157 D HA 0.003 4.643 4.640 -0.000 0.000 0.229 157 D C 1.195 177.539 176.300 0.073 0.000 1.061 157 D CA 0.005 54.050 54.000 0.074 0.000 0.875 157 D CB -0.735 40.102 40.800 0.062 0.000 0.904 157 D HN 0.662 nan 8.370 nan 0.000 0.525 158 L N -1.144 120.142 121.223 0.105 0.000 4.232 158 L HA -0.200 4.140 4.340 -0.000 0.000 0.415 158 L C -0.383 176.518 176.870 0.052 0.000 1.168 158 L CA 0.816 55.717 54.840 0.103 0.000 0.966 158 L CB -1.493 40.614 42.059 0.080 0.000 2.052 158 L HN 0.147 nan 8.230 nan 0.000 0.887 159 E N 0.640 120.856 120.200 0.026 0.000 2.212 159 E HA 0.507 4.857 4.350 -0.000 0.000 0.270 159 E C 0.213 176.779 176.600 -0.057 0.000 0.956 159 E CA -0.928 55.467 56.400 -0.008 0.000 0.825 159 E CB 2.056 31.751 29.700 -0.008 0.000 1.167 159 E HN -0.029 nan 8.360 nan 0.000 0.400 160 I N 1.765 122.293 120.570 -0.070 0.000 2.471 160 I HA 0.045 4.215 4.170 -0.000 0.000 0.286 160 I C 1.114 177.114 176.117 -0.195 0.000 1.079 160 I CA 0.209 61.437 61.300 -0.120 0.000 1.398 160 I CB 0.546 38.499 38.000 -0.077 0.000 1.403 160 I HN 0.591 nan 8.210 nan 0.000 0.530 161 A N 4.730 127.329 122.820 -0.368 0.000 2.197 161 A HA 0.616 4.936 4.320 -0.000 0.000 0.210 161 A C 0.979 178.339 177.584 -0.373 0.000 1.180 161 A CA 0.773 52.505 52.037 -0.509 0.000 0.846 161 A CB 0.237 18.471 19.000 -1.276 0.000 0.884 161 A HN 0.864 nan 8.150 nan 0.000 0.487 162 G N -0.521 108.107 108.800 -0.287 0.000 2.356 162 G HA2 0.458 4.418 3.960 -0.000 0.000 0.281 162 G HA3 0.458 4.418 3.960 -0.000 0.000 0.281 162 G C -1.579 173.263 174.900 -0.096 0.000 1.246 162 G CA -0.126 44.883 45.100 -0.152 0.000 0.889 162 G HN 0.713 nan 8.290 nan 0.000 0.486 163 K N -1.120 119.255 120.400 -0.042 0.000 2.508 163 K HA 0.740 5.060 4.320 -0.000 0.000 0.260 163 K C -1.116 175.496 176.600 0.020 0.000 0.949 163 K CA -0.939 55.341 56.287 -0.011 0.000 0.834 163 K CB 2.402 34.899 32.500 -0.005 0.000 1.365 163 K HN 0.457 nan 8.250 nan 0.000 0.437 164 V N 2.774 122.710 119.914 0.036 0.000 2.508 164 V HA 0.069 4.189 4.120 -0.000 0.000 0.281 164 V C 0.967 177.100 176.094 0.065 0.000 1.041 164 V CA -0.156 62.181 62.300 0.062 0.000 1.016 164 V CB 0.977 32.842 31.823 0.071 0.000 0.984 164 V HN 0.781 nan 8.190 nan 0.000 0.478 165 V N -0.365 119.599 119.914 0.083 0.000 3.604 165 V HA 0.522 4.642 4.120 -0.000 0.000 0.277 165 V C 0.199 176.356 176.094 0.105 0.000 1.399 165 V CA 0.415 62.764 62.300 0.081 0.000 1.034 165 V CB 0.627 32.492 31.823 0.072 0.000 0.824 165 V HN 0.790 nan 8.190 nan 0.000 0.439 166 D N -1.011 119.476 120.400 0.146 0.000 2.725 166 D HA 0.510 5.150 4.640 -0.000 0.000 0.292 166 D C -1.648 174.791 176.300 0.231 0.000 1.288 166 D CA -0.399 53.703 54.000 0.169 0.000 0.784 166 D CB 2.122 43.029 40.800 0.177 0.000 1.308 166 D HN 0.142 nan 8.370 nan 0.000 0.429 167 I N 0.973 121.675 120.570 0.219 0.000 2.474 167 I HA 0.398 4.568 4.170 -0.000 0.000 0.294 167 I C -0.685 175.627 176.117 0.324 0.000 1.005 167 I CA -0.759 60.696 61.300 0.260 0.000 1.113 167 I CB 1.550 39.643 38.000 0.154 0.000 1.289 167 I HN 0.184 nan 8.210 nan 0.000 0.436 168 W N 6.370 127.727 121.300 0.095 0.000 2.361 168 W HA 0.544 5.204 4.660 -0.000 0.000 0.309 168 W C -0.264 176.295 176.519 0.067 0.000 1.122 168 W CA -0.729 56.669 57.345 0.087 0.000 1.208 168 W CB 1.337 30.892 29.460 0.159 0.000 1.246 168 W HN 0.152 nan 8.180 nan 0.000 0.490 169 V N 0.628 120.594 119.914 0.087 0.000 2.715 169 V HA 0.471 4.591 4.120 -0.000 0.000 0.310 169 V C -0.375 175.669 176.094 -0.082 0.000 1.054 169 V CA -1.061 61.219 62.300 -0.033 0.000 0.928 169 V CB 2.020 33.721 31.823 -0.204 0.000 1.007 169 V HN 0.477 nan 8.190 nan 0.000 0.437 170 D N 2.232 122.602 120.400 -0.051 0.000 2.325 170 D HA 0.300 4.940 4.640 -0.000 0.000 0.251 170 D C 0.713 176.929 176.300 -0.141 0.000 1.196 170 D CA 0.034 54.005 54.000 -0.047 0.000 0.866 170 D CB 1.588 42.392 40.800 0.007 0.000 1.101 170 D HN 0.554 nan 8.370 nan 0.000 0.476 171 I N 6.711 127.164 120.570 -0.195 0.000 2.162 171 I HA -0.100 4.070 4.170 -0.000 0.000 0.238 171 I C -0.631 175.527 176.117 0.068 0.000 1.076 171 I CA 0.582 61.729 61.300 -0.255 0.000 1.353 171 I CB -0.898 36.949 38.000 -0.256 0.000 1.063 171 I HN 0.466 nan 8.210 nan 0.000 0.408 172 P HA -0.162 nan 4.420 nan 0.000 0.220 172 P C 0.890 178.257 177.300 0.111 0.000 1.148 172 P CA 1.592 64.764 63.100 0.120 0.000 0.803 172 P CB -0.044 31.717 31.700 0.102 0.000 0.782 173 E N -0.744 119.507 120.200 0.085 0.000 2.481 173 E HA 0.053 4.403 4.350 -0.000 0.000 0.198 173 E C -0.060 176.596 176.600 0.095 0.000 1.027 173 E CA -0.169 56.276 56.400 0.075 0.000 0.900 173 E CB -0.014 29.714 29.700 0.047 0.000 0.993 173 E HN 0.248 nan 8.360 nan 0.000 0.482 174 Q N 0.384 120.276 119.800 0.152 0.000 2.454 174 Q HA -0.203 4.137 4.340 -0.000 0.000 0.341 174 Q C -0.323 175.755 176.000 0.130 0.000 1.437 174 Q CA 0.857 56.803 55.803 0.239 0.000 0.935 174 Q CB -1.792 27.077 28.738 0.218 0.000 1.164 174 Q HN 0.421 nan 8.270 nan 0.000 0.373 175 M N -2.800 116.847 119.600 0.078 0.000 2.531 175 M HA 0.799 5.279 4.480 -0.000 0.000 0.286 175 M C -0.923 175.397 176.300 0.033 0.000 1.232 175 M CA -0.786 54.542 55.300 0.046 0.000 0.877 175 M CB 1.954 34.569 32.600 0.024 0.000 1.726 175 M HN 0.065 nan 8.290 nan 0.000 0.463 176 A N 2.397 125.237 122.820 0.033 0.000 2.454 176 A HA 0.466 4.786 4.320 -0.000 0.000 0.260 176 A C 0.442 178.023 177.584 -0.005 0.000 1.106 176 A CA -0.436 51.625 52.037 0.040 0.000 0.780 176 A CB 0.175 19.202 19.000 0.045 0.000 1.044 176 A HN 0.976 nan 8.150 nan 0.000 0.498 177 R N 1.176 121.683 120.500 0.012 0.000 2.194 177 R HA 0.259 4.599 4.340 -0.000 0.000 0.194 177 R C -0.791 175.238 176.300 -0.452 0.000 0.985 177 R CA 0.799 56.785 56.100 -0.189 0.000 1.104 177 R CB 0.290 30.533 30.300 -0.095 0.000 1.092 177 R HN 0.697 nan 8.270 nan 0.000 0.555 178 F N 0.172 120.171 119.950 0.082 0.000 2.613 178 F HA 0.457 4.984 4.527 0.000 0.000 0.314 178 F C -0.306 175.532 175.800 0.064 0.000 1.075 178 F CA -0.938 57.072 58.000 0.018 0.000 0.945 178 F CB 1.465 40.393 39.000 -0.120 0.000 1.310 178 F HN -0.305 nan 8.300 nan 0.000 0.467 179 L N 1.482 122.843 121.223 0.229 0.000 2.289 179 L HA 0.417 4.757 4.340 -0.000 0.000 0.285 179 L C -0.194 176.745 176.870 0.116 0.000 1.049 179 L CA -0.562 54.386 54.840 0.180 0.000 0.804 179 L CB 1.617 43.756 42.059 0.134 0.000 1.195 179 L HN 0.647 nan 8.230 nan 0.000 0.428 180 E N 2.707 122.992 120.200 0.142 0.000 2.167 180 E HA 0.394 4.744 4.350 -0.000 0.000 0.284 180 E C -1.445 175.207 176.600 0.085 0.000 1.016 180 E CA -0.548 55.892 56.400 0.066 0.000 0.817 180 E CB 1.416 31.249 29.700 0.221 0.000 1.080 180 E HN 0.306 nan 8.360 nan 0.000 0.397 181 V N 4.934 124.881 119.914 0.055 0.000 2.444 181 V HA 0.206 4.326 4.120 -0.000 0.000 0.294 181 V C -0.171 175.952 176.094 0.049 0.000 1.022 181 V CA -0.777 61.565 62.300 0.070 0.000 0.850 181 V CB 1.523 33.421 31.823 0.125 0.000 0.992 181 V HN 0.742 nan 8.190 nan 0.000 0.426 182 E N 4.496 124.717 120.200 0.035 0.000 2.259 182 E HA 0.501 4.851 4.350 -0.000 0.000 0.281 182 E C -0.852 175.749 176.600 0.002 0.000 1.027 182 E CA -0.424 55.988 56.400 0.020 0.000 0.838 182 E CB 0.947 30.659 29.700 0.019 0.000 1.066 182 E HN 0.570 nan 8.360 nan 0.000 0.401 183 L N 3.769 124.994 121.223 0.004 0.000 2.472 183 L HA 0.260 4.600 4.340 -0.000 0.000 0.256 183 L C 1.745 178.606 176.870 -0.015 0.000 1.111 183 L CA -0.537 54.297 54.840 -0.009 0.000 0.800 183 L CB 0.363 42.431 42.059 0.015 0.000 1.286 183 L HN 0.623 nan 8.230 nan 0.000 0.479 184 K N 0.556 120.944 120.400 -0.021 0.000 2.152 184 K HA -0.200 4.120 4.320 -0.000 0.000 0.206 184 K C 1.197 177.791 176.600 -0.009 0.000 1.048 184 K CA 1.940 58.216 56.287 -0.018 0.000 0.933 184 K CB -0.016 32.473 32.500 -0.019 0.000 0.721 184 K HN 0.794 nan 8.250 nan 0.000 0.447 185 D N -1.414 118.983 120.400 -0.006 0.000 2.340 185 D HA 0.030 4.670 4.640 -0.000 0.000 0.220 185 D C 1.088 177.386 176.300 -0.004 0.000 1.039 185 D CA 0.823 54.820 54.000 -0.005 0.000 0.866 185 D CB 0.262 41.059 40.800 -0.004 0.000 0.913 185 D HN 0.423 nan 8.370 nan 0.000 0.523 186 G N 0.186 108.984 108.800 -0.003 0.000 2.225 186 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.254 186 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.254 186 G C 0.478 175.378 174.900 0.001 0.000 0.988 186 G CA 0.481 45.581 45.100 -0.000 0.000 0.625 186 G HN 0.834 nan 8.290 nan 0.000 0.527 187 S N 0.149 115.847 115.700 -0.003 0.000 2.614 187 S HA 0.709 5.179 4.470 -0.000 0.000 0.265 187 S C 0.342 174.940 174.600 -0.003 0.000 1.303 187 S CA 0.783 58.978 58.200 -0.007 0.000 1.000 187 S CB 1.757 64.946 63.200 -0.018 0.000 0.935 187 S HN 1.681 nan 8.310 nan 0.000 0.551 188 T N -0.849 113.699 114.554 -0.010 0.000 2.942 188 T HA 0.785 5.135 4.350 -0.000 0.000 0.289 188 T C -0.733 173.934 174.700 -0.056 0.000 1.044 188 T CA -1.116 60.977 62.100 -0.012 0.000 1.023 188 T CB 1.166 70.040 68.868 0.010 0.000 1.123 188 T HN 0.642 nan 8.240 nan 0.000 0.512 189 R N 0.577 121.042 120.500 -0.058 0.000 2.837 189 R HA 0.572 4.912 4.340 -0.000 0.000 0.271 189 R C -0.884 175.308 176.300 -0.179 0.000 0.993 189 R CA -0.958 55.066 56.100 -0.126 0.000 0.931 189 R CB 1.678 31.936 30.300 -0.069 0.000 1.206 189 R HN 0.700 nan 8.270 nan 0.000 0.474 190 L N 2.088 123.127 121.223 -0.307 0.000 2.325 190 L HA 0.480 4.820 4.340 -0.000 0.000 0.279 190 L C -0.381 176.439 176.870 -0.084 0.000 1.054 190 L CA -0.898 53.732 54.840 -0.351 0.000 0.804 190 L CB 0.843 42.400 42.059 -0.838 0.000 1.200 190 L HN 0.102 nan 8.230 nan 0.000 0.436 191 L N 4.053 125.332 121.223 0.094 0.000 2.356 191 L HA 0.476 4.816 4.340 -0.000 0.000 0.277 191 L C -2.306 174.702 176.870 0.230 0.000 0.996 191 L CA -1.822 53.100 54.840 0.137 0.000 0.822 191 L CB 1.909 44.032 42.059 0.106 0.000 1.256 191 L HN 0.234 nan 8.230 nan 0.000 0.413 192 P HA 0.057 nan 4.420 nan 0.000 0.264 192 P C 0.792 178.031 177.300 -0.101 0.000 1.193 192 P CA -0.187 62.846 63.100 -0.112 0.000 0.763 192 P CB 0.633 32.280 31.700 -0.088 0.000 0.810 193 M N 3.393 122.883 119.600 -0.184 0.000 2.202 193 M HA -0.194 4.286 4.480 -0.000 0.000 0.262 193 M C 1.322 177.587 176.300 -0.058 0.000 1.063 193 M CA 1.992 57.242 55.300 -0.082 0.000 1.097 193 M CB -1.054 31.486 32.600 -0.099 0.000 1.382 193 M HN 0.291 nan 8.290 nan 0.000 0.413 194 Q N -1.276 118.471 119.800 -0.089 0.000 2.515 194 Q HA 0.041 4.381 4.340 -0.000 0.000 0.212 194 Q C 0.754 176.737 176.000 -0.028 0.000 0.970 194 Q CA 0.803 56.574 55.803 -0.054 0.000 0.941 194 Q CB -0.118 28.580 28.738 -0.067 0.000 0.998 194 Q HN 0.398 nan 8.270 nan 0.000 0.518 195 M N -0.264 119.324 119.600 -0.021 0.000 2.412 195 M HA 0.245 4.725 4.480 -0.000 0.000 0.315 195 M C -0.254 176.058 176.300 0.019 0.000 1.092 195 M CA -0.066 55.232 55.300 -0.004 0.000 0.974 195 M CB 0.563 33.157 32.600 -0.011 0.000 1.437 195 M HN -0.010 nan 8.290 nan 0.000 0.524 196 V N -1.240 118.691 119.914 0.029 0.000 2.864 196 V HA 0.676 4.796 4.120 -0.000 0.000 0.314 196 V C -0.662 175.470 176.094 0.064 0.000 1.073 196 V CA -0.950 61.383 62.300 0.055 0.000 0.956 196 V CB 2.889 34.751 31.823 0.066 0.000 1.023 196 V HN 0.290 nan 8.190 nan 0.000 0.435 197 K N 2.828 123.284 120.400 0.095 0.000 2.425 197 K HA 0.638 4.958 4.320 -0.000 0.000 0.259 197 K C -1.312 175.343 176.600 0.092 0.000 0.978 197 K CA -0.636 55.708 56.287 0.093 0.000 0.883 197 K CB 1.807 34.378 32.500 0.119 0.000 1.110 197 K HN 0.748 nan 8.250 nan 0.000 0.436 198 V N 5.548 125.502 119.914 0.067 0.000 2.415 198 V HA 0.088 4.208 4.120 -0.000 0.000 0.267 198 V C 0.131 176.256 176.094 0.052 0.000 1.042 198 V CA -0.130 62.207 62.300 0.060 0.000 1.000 198 V CB 0.640 32.493 31.823 0.051 0.000 1.015 198 V HN 0.821 nan 8.190 nan 0.000 0.478 199 Q N 2.564 122.396 119.800 0.054 0.000 2.385 199 Q HA 0.369 4.709 4.340 -0.000 0.000 0.262 199 Q C 1.351 177.371 176.000 0.034 0.000 1.050 199 Q CA -0.180 55.646 55.803 0.040 0.000 0.903 199 Q CB 1.357 30.118 28.738 0.038 0.000 1.325 199 Q HN 0.745 nan 8.270 nan 0.000 0.485 200 S N 0.341 116.056 115.700 0.025 0.000 2.382 200 S HA -0.154 4.316 4.470 -0.000 0.000 0.228 200 S C 1.022 175.636 174.600 0.023 0.000 1.027 200 S CA 1.711 59.924 58.200 0.022 0.000 0.991 200 S CB -0.284 62.926 63.200 0.016 0.000 0.823 200 S HN 0.754 nan 8.310 nan 0.000 0.469 201 N N 1.548 120.263 118.700 0.024 0.000 2.171 201 N HA 0.165 4.905 4.740 -0.000 0.000 0.212 201 N C 0.118 175.645 175.510 0.028 0.000 1.184 201 N CA -0.387 52.677 53.050 0.023 0.000 0.888 201 N CB 0.154 38.651 38.487 0.017 0.000 1.038 201 N HN 0.797 nan 8.380 nan 0.000 0.517 202 R N -1.918 118.605 120.500 0.039 0.000 2.741 202 R HA 0.532 4.872 4.340 -0.000 0.000 0.276 202 R C -2.166 174.174 176.300 0.066 0.000 1.028 202 R CA -0.871 55.259 56.100 0.049 0.000 0.865 202 R CB 0.622 30.958 30.300 0.060 0.000 1.268 202 R HN -0.202 nan 8.270 nan 0.000 0.475 203 V N 1.573 121.530 119.914 0.070 0.000 2.370 203 V HA 0.324 4.444 4.120 -0.000 0.000 0.283 203 V C -0.829 175.335 176.094 0.116 0.000 1.023 203 V CA -0.630 61.724 62.300 0.089 0.000 0.857 203 V CB 1.066 32.934 31.823 0.075 0.000 0.985 203 V HN 0.730 nan 8.190 nan 0.000 0.443 204 H N 3.783 122.885 119.070 0.053 0.000 2.467 204 H HA 0.655 5.211 4.556 -0.000 0.000 0.326 204 H C -0.863 174.519 175.328 0.090 0.000 1.094 204 H CA -0.380 55.706 56.048 0.062 0.000 1.253 204 H CB 1.689 31.477 29.762 0.044 0.000 1.439 204 H HN 0.395 nan 8.280 nan 0.000 0.479 205 V N 6.048 125.709 119.914 -0.423 0.000 2.304 205 V HA 0.056 4.176 4.120 -0.000 0.000 0.278 205 V C 0.887 176.825 176.094 -0.259 0.000 1.018 205 V CA -0.728 61.478 62.300 -0.157 0.000 0.814 205 V CB 0.785 32.677 31.823 0.114 0.000 1.021 205 V HN 0.870 nan 8.190 nan 0.000 0.440 206 N N 4.666 123.318 118.700 -0.081 0.000 2.331 206 N HA -0.091 4.649 4.740 -0.000 0.000 0.180 206 N C 1.808 177.324 175.510 0.010 0.000 1.019 206 N CA 1.595 54.669 53.050 0.040 0.000 0.881 206 N CB 0.235 38.806 38.487 0.140 0.000 0.972 206 N HN 0.707 nan 8.380 nan 0.000 0.435 207 A N -0.116 122.692 122.820 -0.019 0.000 2.015 207 A HA 0.137 4.456 4.320 -0.000 0.000 0.219 207 A C 0.561 178.108 177.584 -0.061 0.000 1.163 207 A CA 0.711 52.721 52.037 -0.044 0.000 0.646 207 A CB -0.150 18.813 19.000 -0.061 0.000 0.806 207 A HN 0.289 nan 8.150 nan 0.000 0.448 208 L N 0.300 121.492 121.223 -0.051 0.000 2.386 208 L HA 0.371 4.711 4.340 -0.000 0.000 0.271 208 L C 0.061 177.007 176.870 0.127 0.000 0.993 208 L CA -0.798 54.019 54.840 -0.039 0.000 0.819 208 L CB 2.270 44.158 42.059 -0.284 0.000 1.294 208 L HN 0.242 nan 8.230 nan 0.000 0.414 209 S N -0.337 115.440 115.700 0.129 0.000 2.617 209 S HA 0.143 4.613 4.470 -0.000 0.000 0.269 209 S C 1.179 175.961 174.600 0.303 0.000 1.292 209 S CA -0.144 58.159 58.200 0.171 0.000 1.010 209 S CB 1.559 64.822 63.200 0.105 0.000 0.944 209 S HN 0.752 nan 8.310 nan 0.000 0.536 210 S N 0.589 116.415 115.700 0.211 0.000 2.400 210 S HA -0.221 4.249 4.470 -0.000 0.000 0.232 210 S C 1.372 176.107 174.600 0.225 0.000 1.025 210 S CA 1.257 59.546 58.200 0.149 0.000 0.993 210 S CB -0.946 62.235 63.200 -0.032 0.000 0.808 210 S HN 0.918 nan 8.310 nan 0.000 0.478 211 D N 1.479 121.980 120.400 0.169 0.000 2.371 211 D HA -0.061 4.579 4.640 -0.000 0.000 0.221 211 D C 1.648 178.054 176.300 0.177 0.000 0.986 211 D CA 0.508 54.590 54.000 0.138 0.000 0.899 211 D CB -0.273 40.581 40.800 0.091 0.000 0.902 211 D HN 0.483 nan 8.370 nan 0.000 0.530 212 L N -1.030 120.337 121.223 0.241 0.000 2.585 212 L HA 0.146 4.486 4.340 -0.000 0.000 0.226 212 L C 1.687 178.702 176.870 0.241 0.000 1.113 212 L CA -0.242 54.732 54.840 0.224 0.000 0.876 212 L CB -0.188 41.956 42.059 0.142 0.000 1.072 212 L HN -0.174 nan 8.230 nan 0.000 0.468 213 F N 0.934 120.938 119.950 0.089 0.000 2.186 213 F HA -0.167 4.360 4.527 -0.000 0.000 0.299 213 F C 2.620 178.413 175.800 -0.012 0.000 1.090 213 F CA 1.309 59.339 58.000 0.049 0.000 1.307 213 F CB -0.526 38.485 39.000 0.018 0.000 1.019 213 F HN 0.051 nan 8.300 nan 0.000 0.489 214 A N -0.019 122.899 122.820 0.163 0.000 1.940 214 A HA -0.097 4.223 4.320 -0.000 0.000 0.219 214 A C 2.497 180.052 177.584 -0.048 0.000 1.176 214 A CA 1.756 53.822 52.037 0.048 0.000 0.631 214 A CB -1.537 17.491 19.000 0.047 0.000 0.814 214 A HN 0.395 nan 8.150 nan 0.000 0.446 215 G N -0.614 108.158 108.800 -0.047 0.000 2.650 215 G HA2 0.195 4.155 3.960 -0.000 0.000 0.214 215 G HA3 0.195 4.155 3.960 -0.000 0.000 0.214 215 G C 0.625 175.092 174.900 -0.721 0.000 1.136 215 G CA -0.120 44.871 45.100 -0.181 0.000 0.789 215 G HN 0.484 nan 8.290 nan 0.000 0.536 216 I N 2.104 122.209 120.570 -0.776 0.000 2.821 216 I HA 0.018 4.188 4.170 -0.000 0.000 0.294 216 I C -1.850 173.908 176.117 -0.598 0.000 1.210 216 I CA -1.311 59.424 61.300 -0.941 0.000 1.430 216 I CB 0.546 38.284 38.000 -0.437 0.000 1.356 216 I HN -0.053 nan 8.210 nan 0.000 0.563 217 P HA -0.045 nan 4.420 nan 0.000 0.263 217 P C -0.236 176.878 177.300 -0.309 0.000 1.175 217 P CA 0.185 63.059 63.100 -0.377 0.000 0.761 217 P CB 0.302 31.790 31.700 -0.353 0.000 0.794 218 T N 0.880 115.283 114.554 -0.252 0.000 2.927 218 T HA 0.662 5.012 4.350 -0.000 0.000 0.281 218 T C 0.479 175.048 174.700 -0.218 0.000 0.998 218 T CA -0.923 61.047 62.100 -0.217 0.000 1.019 218 T CB 0.610 69.382 68.868 -0.159 0.000 1.061 218 T HN 0.328 nan 8.240 nan 0.000 0.518 219 I N -0.627 119.818 120.570 -0.208 0.000 2.577 219 I HA 0.480 4.650 4.170 -0.000 0.000 0.305 219 I C 1.368 177.417 176.117 -0.114 0.000 0.986 219 I CA -1.228 59.962 61.300 -0.184 0.000 1.189 219 I CB 1.619 39.484 38.000 -0.225 0.000 1.355 219 I HN 0.840 nan 8.210 nan 0.000 0.476 220 K N 2.889 123.235 120.400 -0.090 0.000 2.116 220 K HA 0.100 4.420 4.320 -0.000 0.000 0.203 220 K C 0.078 176.660 176.600 -0.031 0.000 1.052 220 K CA 0.703 56.954 56.287 -0.061 0.000 0.952 220 K CB 0.053 32.517 32.500 -0.059 0.000 0.729 220 K HN 0.704 nan 8.250 nan 0.000 0.446 221 S N 2.451 118.145 115.700 -0.010 0.000 2.482 221 S HA 0.278 4.748 4.470 -0.000 0.000 0.303 221 S C -2.233 172.408 174.600 0.069 0.000 1.091 221 S CA -1.432 56.780 58.200 0.020 0.000 1.057 221 S CB 2.021 65.235 63.200 0.023 0.000 1.031 221 S HN 0.118 nan 8.310 nan 0.000 0.485 222 P HA -0.002 nan 4.420 nan 0.000 0.233 222 P C 0.909 178.348 177.300 0.231 0.000 1.167 222 P CA 0.832 64.015 63.100 0.139 0.000 0.770 222 P CB -0.236 31.511 31.700 0.078 0.000 0.837 223 T N -3.562 111.064 114.554 0.119 0.000 3.084 223 T HA 0.245 4.595 4.350 -0.000 0.000 0.270 223 T C 0.267 174.928 174.700 -0.065 0.000 1.008 223 T CA -0.418 61.646 62.100 -0.060 0.000 0.900 223 T CB -0.164 68.634 68.868 -0.117 0.000 1.084 223 T HN 0.314 nan 8.240 nan 0.000 0.538 224 E N -0.501 119.822 120.200 0.205 0.000 2.433 224 E HA 0.708 5.058 4.350 -0.000 0.000 0.278 224 E C -1.990 174.790 176.600 0.300 0.000 0.976 224 E CA -1.258 55.282 56.400 0.233 0.000 0.793 224 E CB 2.202 31.948 29.700 0.078 0.000 1.311 224 E HN 0.012 nan 8.360 nan 0.000 0.460 225 V N 1.365 121.410 119.914 0.218 0.000 2.686 225 V HA 0.527 4.647 4.120 -0.000 0.000 0.306 225 V C -0.587 175.508 176.094 0.003 0.000 1.065 225 V CA 0.154 62.457 62.300 0.006 0.000 0.894 225 V CB 2.017 33.711 31.823 -0.215 0.000 1.004 225 V HN 0.964 nan 8.190 nan 0.000 0.424 226 T N 4.024 118.554 114.554 -0.040 0.000 2.902 226 T HA 0.440 4.790 4.350 -0.000 0.000 0.280 226 T C 1.278 175.967 174.700 -0.019 0.000 0.992 226 T CA -0.508 61.580 62.100 -0.020 0.000 1.015 226 T CB 1.267 70.116 68.868 -0.032 0.000 1.044 226 T HN 0.541 nan 8.240 nan 0.000 0.520 227 L N 0.642 121.869 121.223 0.007 0.000 2.083 227 L HA -0.026 4.314 4.340 -0.000 0.000 0.209 227 L C 2.549 179.425 176.870 0.011 0.000 1.083 227 L CA 0.884 55.738 54.840 0.024 0.000 0.752 227 L CB -0.745 41.334 42.059 0.034 0.000 0.899 227 L HN 0.609 nan 8.230 nan 0.000 0.433 228 L N 0.185 121.400 121.223 -0.013 0.000 2.012 228 L HA -0.232 4.108 4.340 -0.000 0.000 0.210 228 L C 2.371 179.159 176.870 -0.136 0.000 1.073 228 L CA 1.865 56.676 54.840 -0.049 0.000 0.748 228 L CB -0.436 41.580 42.059 -0.072 0.000 0.891 228 L HN 0.202 nan 8.230 nan 0.000 0.431 229 E N -0.699 119.411 120.200 -0.150 0.000 2.072 229 E HA -0.212 4.138 4.350 -0.000 0.000 0.191 229 E C 2.050 178.545 176.600 -0.176 0.000 0.985 229 E CA 1.319 57.593 56.400 -0.209 0.000 0.801 229 E CB -0.125 29.447 29.700 -0.213 0.000 0.750 229 E HN 0.600 nan 8.360 nan 0.000 0.452 230 E N 0.734 120.873 120.200 -0.100 0.000 2.085 230 E HA -0.226 4.124 4.350 -0.000 0.000 0.194 230 E C 1.617 178.251 176.600 0.057 0.000 0.994 230 E CA 1.300 57.704 56.400 0.007 0.000 0.801 230 E CB -0.072 29.705 29.700 0.130 0.000 0.743 230 E HN 0.189 nan 8.360 nan 0.000 0.453 231 D N 0.327 120.754 120.400 0.046 0.000 2.117 231 D HA -0.097 4.543 4.640 -0.000 0.000 0.198 231 D C 1.733 178.103 176.300 0.117 0.000 0.982 231 D CA 1.053 55.119 54.000 0.111 0.000 0.828 231 D CB 0.136 41.035 40.800 0.166 0.000 0.967 231 D HN 0.014 nan 8.370 nan 0.000 0.464 232 K N -0.258 120.108 120.400 -0.057 0.000 2.057 232 K HA -0.035 4.284 4.320 -0.000 0.000 0.206 232 K C 2.155 178.729 176.600 -0.043 0.000 1.050 232 K CA 0.630 56.809 56.287 -0.180 0.000 0.935 232 K CB 0.016 32.184 32.500 -0.554 0.000 0.715 232 K HN 0.184 nan 8.250 nan 0.000 0.439 233 I N 0.783 121.308 120.570 -0.075 0.000 2.142 233 I HA -0.360 3.810 4.170 -0.000 0.000 0.240 233 I C 2.412 178.585 176.117 0.094 0.000 1.078 233 I CA 1.135 62.413 61.300 -0.037 0.000 1.343 233 I CB -0.303 37.630 38.000 -0.112 0.000 1.046 233 I HN 0.231 nan 8.210 nan 0.000 0.405 234 C N 0.732 120.105 119.300 0.122 0.000 2.425 234 C HA -0.077 4.383 4.460 -0.000 0.000 0.277 234 C C 2.958 178.019 174.990 0.118 0.000 1.280 234 C CA 0.884 59.977 59.018 0.124 0.000 1.744 234 C CB -1.803 26.005 27.740 0.115 0.000 1.989 234 C HN 0.691 nan 8.230 nan 0.000 0.491 235 G N -1.094 107.798 108.800 0.153 0.000 2.421 235 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.216 235 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.216 235 G C 1.410 176.416 174.900 0.177 0.000 1.171 235 G CA 1.081 46.284 45.100 0.173 0.000 0.775 235 G HN 0.594 nan 8.290 nan 0.000 0.543 236 Y N 1.047 121.389 120.300 0.070 0.000 2.145 236 Y HA -0.134 4.416 4.550 -0.000 0.000 0.286 236 Y C 2.869 178.770 175.900 0.001 0.000 1.145 236 Y CA 1.789 59.914 58.100 0.041 0.000 1.148 236 Y CB -0.250 38.204 38.460 -0.011 0.000 0.981 236 Y HN 0.039 nan 8.280 nan 0.000 0.507 237 V N 0.462 120.471 119.914 0.159 0.000 2.295 237 V HA -0.338 3.782 4.120 -0.000 0.000 0.246 237 V C 2.665 178.726 176.094 -0.055 0.000 1.049 237 V CA 1.897 64.208 62.300 0.018 0.000 1.024 237 V CB -1.573 30.270 31.823 0.032 0.000 0.648 237 V HN 0.576 nan 8.190 nan 0.000 0.447 238 A N 0.509 123.321 122.820 -0.014 0.000 1.972 238 A HA -0.085 4.235 4.320 -0.000 0.000 0.219 238 A C 2.388 179.935 177.584 -0.062 0.000 1.169 238 A CA 1.788 53.806 52.037 -0.031 0.000 0.635 238 A CB -1.148 17.848 19.000 -0.007 0.000 0.810 238 A HN 0.552 nan 8.150 nan 0.000 0.446 239 G N -0.513 108.254 108.800 -0.055 0.000 2.448 239 G HA2 0.016 3.976 3.960 -0.000 0.000 0.219 239 G HA3 0.016 3.976 3.960 -0.000 0.000 0.219 239 G C 1.438 176.291 174.900 -0.078 0.000 1.127 239 G CA 1.155 46.234 45.100 -0.034 0.000 0.766 239 G HN 0.697 nan 8.290 nan 0.000 0.552 240 G N 0.947 109.660 108.800 -0.146 0.000 2.448 240 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.219 240 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.219 240 G C 1.750 176.593 174.900 -0.095 0.000 1.127 240 G CA 0.694 45.717 45.100 -0.129 0.000 0.766 240 G HN 0.448 nan 8.290 nan 0.000 0.552 241 L N -0.414 120.746 121.223 -0.106 0.000 2.013 241 L HA -0.151 4.189 4.340 -0.000 0.000 0.212 241 L C 2.884 179.672 176.870 -0.137 0.000 1.073 241 L CA 1.948 56.730 54.840 -0.097 0.000 0.753 241 L CB -0.332 41.675 42.059 -0.086 0.000 0.890 241 L HN 0.327 nan 8.230 nan 0.000 0.432 242 M N -1.600 117.850 119.600 -0.251 0.000 2.134 242 M HA -0.176 4.304 4.480 -0.000 0.000 0.262 242 M C 2.139 178.263 176.300 -0.292 0.000 1.076 242 M CA 1.727 56.805 55.300 -0.370 0.000 1.143 242 M CB -0.017 32.167 32.600 -0.693 0.000 1.346 242 M HN 0.067 nan 8.290 nan 0.000 0.421 243 Y N -0.246 120.014 120.300 -0.066 0.000 2.519 243 Y HA 0.256 4.807 4.550 0.000 0.000 0.287 243 Y C 2.186 178.050 175.900 -0.060 0.000 1.128 243 Y CA 0.672 58.733 58.100 -0.066 0.000 1.282 243 Y CB -0.608 37.798 38.460 -0.090 0.000 1.027 243 Y HN 0.348 nan 8.280 nan 0.000 0.551 244 A N -0.505 122.346 122.820 0.053 0.000 2.345 244 A HA 0.476 4.796 4.320 -0.000 0.000 0.225 244 A C 2.196 179.794 177.584 0.023 0.000 1.243 244 A CA 0.612 52.667 52.037 0.031 0.000 0.875 244 A CB -0.702 18.303 19.000 0.008 0.000 0.929 244 A HN 0.268 nan 8.150 nan 0.000 0.502 245 A N 1.622 124.447 122.820 0.009 0.000 1.917 245 A HA -0.085 4.235 4.320 -0.000 0.000 0.219 245 A C 0.161 177.756 177.584 0.018 0.000 1.182 245 A CA 1.990 54.029 52.037 0.004 0.000 0.633 245 A CB -1.522 17.468 19.000 -0.017 0.000 0.819 245 A HN 0.441 nan 8.150 nan 0.000 0.448 246 P HA -0.162 nan 4.420 nan 0.000 0.216 246 P C 0.546 177.864 177.300 0.031 0.000 1.150 246 P CA 1.575 64.692 63.100 0.029 0.000 0.843 246 P CB -0.112 31.609 31.700 0.035 0.000 0.787 247 K N -1.151 119.271 120.400 0.035 0.000 2.469 247 K HA 0.117 4.437 4.320 -0.000 0.000 0.201 247 K C 0.805 177.432 176.600 0.044 0.000 1.028 247 K CA -0.039 56.272 56.287 0.040 0.000 1.170 247 K CB 0.265 32.793 32.500 0.047 0.000 0.874 247 K HN 0.048 nan 8.250 nan 0.000 0.507 248 R N 1.564 122.087 120.500 0.039 0.000 2.575 248 R HA 0.317 4.657 4.340 -0.000 0.000 0.293 248 R C -1.466 174.854 176.300 0.032 0.000 0.983 248 R CA -0.646 55.480 56.100 0.043 0.000 0.887 248 R CB 0.904 31.230 30.300 0.043 0.000 1.184 248 R HN -0.058 nan 8.270 nan 0.000 0.445 249 K N 1.992 122.411 120.400 0.032 0.000 1.032 249 K HA -0.058 4.262 4.320 -0.000 0.000 1.058 249 K C -1.570 175.051 176.600 0.035 0.000 0.527 249 K CA 0.361 56.671 56.287 0.038 0.000 0.772 249 K CB -0.967 31.564 32.500 0.053 0.000 3.528 249 K HN 0.758 nan 8.250 nan 0.000 0.104 250 S N 0.785 116.498 115.700 0.022 0.000 2.562 250 S HA 0.766 5.236 4.470 -0.000 0.000 0.281 250 S C 0.798 175.402 174.600 0.007 0.000 1.333 250 S CA -0.053 58.155 58.200 0.014 0.000 1.052 250 S CB 1.395 64.600 63.200 0.008 0.000 0.884 250 S HN 1.322 nan 8.310 nan 0.000 0.506 251 V N 0.000 119.912 119.914 -0.003 0.000 2.409 251 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 251 V CA 0.000 nan 62.300 nan 0.000 1.235 251 V CB 0.000 nan 31.823 nan 0.000 1.184 251 V HN 0.000 nan 8.190 nan 0.000 0.556