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 2bnp_1_C 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 LMYAAPK 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 0.000 176.306 176.300 0.010 0.000 2.045 11 D CA 0.000 54.001 54.000 0.001 0.000 0.868 11 D CB 0.000 40.802 40.800 0.004 0.000 0.688 12 L N 2.583 123.814 121.223 0.013 0.000 2.156 12 L HA 0.123 4.463 4.340 -0.000 0.000 0.208 12 L C 1.796 178.686 176.870 0.032 0.000 1.095 12 L CA 2.354 57.207 54.840 0.021 0.000 0.770 12 L CB -1.067 41.000 42.059 0.014 0.000 0.914 12 L HN 0.659 nan 8.230 nan 0.000 0.439 13 A N -0.550 122.287 122.820 0.029 0.000 1.898 13 A HA -0.164 4.156 4.320 -0.000 0.000 0.216 13 A C 2.369 179.992 177.584 0.065 0.000 1.181 13 A CA 1.770 53.829 52.037 0.037 0.000 0.620 13 A CB -0.623 18.392 19.000 0.026 0.000 0.819 13 A HN 0.541 nan 8.150 nan 0.000 0.442 14 S N -0.398 115.337 115.700 0.060 0.000 2.383 14 S HA -0.170 4.300 4.470 -0.000 0.000 0.229 14 S C 1.845 176.517 174.600 0.121 0.000 1.030 14 S CA 1.554 59.803 58.200 0.080 0.000 1.002 14 S CB -0.420 62.799 63.200 0.032 0.000 0.829 14 S HN 0.511 nan 8.310 nan 0.000 0.467 15 L N 1.700 122.978 121.223 0.091 0.000 2.109 15 L HA 0.104 4.444 4.340 -0.000 0.000 0.207 15 L C 2.323 179.301 176.870 0.181 0.000 1.086 15 L CA 1.627 56.540 54.840 0.123 0.000 0.760 15 L CB -0.983 41.118 42.059 0.071 0.000 0.910 15 L HN 0.222 nan 8.230 nan 0.000 0.437 16 A N -0.283 122.616 122.820 0.131 0.000 1.858 16 A HA -0.232 4.088 4.320 -0.000 0.000 0.216 16 A C 2.285 179.981 177.584 0.186 0.000 1.190 16 A CA 2.146 54.258 52.037 0.124 0.000 0.617 16 A CB -0.988 18.049 19.000 0.061 0.000 0.827 16 A HN 0.477 nan 8.150 nan 0.000 0.443 17 I N -1.940 118.748 120.570 0.198 0.000 2.202 17 I HA -0.189 3.981 4.170 -0.000 0.000 0.242 17 I C 2.235 178.615 176.117 0.438 0.000 1.091 17 I CA 1.627 63.084 61.300 0.261 0.000 1.368 17 I CB -0.530 37.614 38.000 0.240 0.000 1.058 17 I HN 0.482 nan 8.210 nan 0.000 0.410 18 Y N 0.515 120.976 120.300 0.268 0.000 2.224 18 Y HA -0.247 4.303 4.550 -0.000 0.000 0.289 18 Y C 2.568 178.625 175.900 0.262 0.000 1.146 18 Y CA 2.025 60.287 58.100 0.270 0.000 1.182 18 Y CB -0.388 38.166 38.460 0.156 0.000 0.983 18 Y HN 0.174 nan 8.280 nan 0.000 0.524 19 S N -0.146 115.736 115.700 0.304 0.000 2.402 19 S HA -0.160 4.310 4.470 -0.000 0.000 0.229 19 S C 1.686 176.378 174.600 0.154 0.000 1.021 19 S CA 1.223 59.531 58.200 0.180 0.000 0.974 19 S CB -0.626 62.682 63.200 0.182 0.000 0.800 19 S HN 0.595 nan 8.310 nan 0.000 0.484 20 F N 0.496 120.479 119.950 0.055 0.000 2.163 20 F HA 0.003 4.530 4.527 -0.000 0.000 0.297 20 F C 1.658 177.471 175.800 0.022 0.000 1.094 20 F CA 1.009 59.013 58.000 0.006 0.000 1.290 20 F CB -0.283 38.645 39.000 -0.121 0.000 1.017 20 F HN 0.215 nan 8.300 nan 0.000 0.483 21 W N 0.181 121.590 121.300 0.182 0.000 2.374 21 W HA -0.224 4.436 4.660 -0.000 0.000 0.288 21 W C 2.112 178.571 176.519 -0.100 0.000 1.218 21 W CA 0.388 57.758 57.345 0.043 0.000 1.245 21 W CB -0.327 29.146 29.460 0.021 0.000 1.126 21 W HN -0.023 nan 8.180 nan 0.000 0.545 22 I N -0.691 119.902 120.570 0.038 0.000 2.226 22 I HA -0.281 3.889 4.170 -0.000 0.000 0.245 22 I C 2.175 178.267 176.117 -0.042 0.000 1.100 22 I CA 1.250 62.521 61.300 -0.049 0.000 1.374 22 I CB -1.936 36.004 38.000 -0.101 0.000 1.057 22 I HN 0.018 nan 8.210 nan 0.000 0.413 23 F N 1.215 121.031 119.950 -0.222 0.000 2.171 23 F HA -0.209 4.318 4.527 0.000 0.000 0.300 23 F C 2.280 177.886 175.800 -0.324 0.000 1.090 23 F CA 1.301 59.123 58.000 -0.297 0.000 1.293 23 F CB -0.265 38.477 39.000 -0.430 0.000 1.013 23 F HN 0.012 nan 8.300 nan 0.000 0.486 24 L N 0.709 121.659 121.223 -0.455 0.000 2.109 24 L HA 0.090 4.430 4.340 -0.000 0.000 0.207 24 L C 2.448 179.179 176.870 -0.233 0.000 1.086 24 L CA 1.869 56.437 54.840 -0.453 0.000 0.760 24 L CB -1.293 40.566 42.059 -0.333 0.000 0.910 24 L HN 0.172 nan 8.230 nan 0.000 0.437 25 A N -0.742 122.025 122.820 -0.088 0.000 1.930 25 A HA -0.026 4.294 4.320 -0.000 0.000 0.217 25 A C 2.302 179.865 177.584 -0.036 0.000 1.175 25 A CA 1.342 53.379 52.037 0.000 0.000 0.627 25 A CB -1.402 17.621 19.000 0.039 0.000 0.815 25 A HN 0.492 nan 8.150 nan 0.000 0.443 26 G N -0.414 108.295 108.800 -0.151 0.000 2.422 26 G HA2 -0.075 3.885 3.960 -0.000 0.000 0.218 26 G HA3 -0.075 3.885 3.960 -0.000 0.000 0.218 26 G C 1.464 176.286 174.900 -0.130 0.000 1.140 26 G CA 1.141 46.152 45.100 -0.148 0.000 0.775 26 G HN 0.459 nan 8.290 nan 0.000 0.545 27 L N 0.441 121.449 121.223 -0.359 0.000 2.072 27 L HA 0.239 4.579 4.340 -0.000 0.000 0.205 27 L C 2.612 179.444 176.870 -0.063 0.000 1.079 27 L CA 1.147 55.800 54.840 -0.312 0.000 0.752 27 L CB -0.321 41.352 42.059 -0.643 0.000 0.906 27 L HN 0.203 nan 8.230 nan 0.000 0.436 28 I N -1.445 119.080 120.570 -0.075 0.000 2.226 28 I HA -0.347 3.823 4.170 -0.000 0.000 0.245 28 I C 2.334 178.421 176.117 -0.050 0.000 1.100 28 I CA 1.646 62.921 61.300 -0.041 0.000 1.374 28 I CB -0.343 37.665 38.000 0.013 0.000 1.057 28 I HN 0.372 nan 8.210 nan 0.000 0.413 29 Y N 0.482 120.749 120.300 -0.055 0.000 2.145 29 Y HA -0.381 4.169 4.550 -0.000 0.000 0.286 29 Y C 2.569 178.413 175.900 -0.094 0.000 1.145 29 Y CA 1.972 60.069 58.100 -0.005 0.000 1.148 29 Y CB -0.572 37.967 38.460 0.131 0.000 0.981 29 Y HN 0.263 nan 8.280 nan 0.000 0.507 30 Y N 0.159 120.460 120.300 0.002 0.000 2.145 30 Y HA -0.235 4.315 4.550 0.000 0.000 0.286 30 Y C 2.010 177.795 175.900 -0.190 0.000 1.145 30 Y CA 1.902 59.950 58.100 -0.086 0.000 1.148 30 Y CB -0.740 37.697 38.460 -0.039 0.000 0.981 30 Y HN 0.168 nan 8.280 nan 0.000 0.507 31 L N 0.144 121.144 121.223 -0.372 0.000 2.046 31 L HA -0.235 4.105 4.340 -0.000 0.000 0.208 31 L C 2.610 179.199 176.870 -0.469 0.000 1.077 31 L CA 1.844 56.412 54.840 -0.454 0.000 0.747 31 L CB -0.596 41.336 42.059 -0.212 0.000 0.896 31 L HN 0.279 nan 8.230 nan 0.000 0.432 32 Q N -0.049 119.430 119.800 -0.535 0.000 2.167 32 Q HA -0.157 4.183 4.340 -0.000 0.000 0.202 32 Q C 2.130 177.747 176.000 -0.639 0.000 0.970 32 Q CA 2.283 57.688 55.803 -0.663 0.000 0.855 32 Q CB -0.357 27.689 28.738 -1.153 0.000 0.911 32 Q HN 0.585 nan 8.270 nan 0.000 0.438 33 T N -2.049 112.123 114.554 -0.636 0.000 2.904 33 T HA -0.032 4.318 4.350 -0.000 0.000 0.267 33 T C 1.452 175.905 174.700 -0.411 0.000 1.059 33 T CA 0.949 62.749 62.100 -0.500 0.000 1.137 33 T CB -0.206 68.394 68.868 -0.448 0.000 0.879 33 T HN 0.148 nan 8.240 nan 0.000 0.467 34 E N 1.862 121.777 120.200 -0.475 0.000 2.204 34 E HA -0.015 4.335 4.350 -0.000 0.000 0.195 34 E C 1.469 177.908 176.600 -0.269 0.000 0.990 34 E CA 0.580 56.743 56.400 -0.395 0.000 0.821 34 E CB -0.309 29.063 29.700 -0.548 0.000 0.750 34 E HN 0.599 nan 8.360 nan 0.000 0.477 35 N N -0.135 118.390 118.700 -0.291 0.000 2.313 35 N HA 0.101 4.841 4.740 -0.000 0.000 0.207 35 N C 0.636 176.038 175.510 -0.180 0.000 1.141 35 N CA 0.115 53.047 53.050 -0.197 0.000 0.830 35 N CB 0.312 38.686 38.487 -0.188 0.000 1.008 35 N HN 0.177 nan 8.380 nan 0.000 0.481 36 M N -0.611 118.829 119.600 -0.268 0.000 2.496 36 M HA 0.218 4.698 4.480 -0.000 0.000 0.330 36 M C 1.111 177.354 176.300 -0.094 0.000 1.133 36 M CA -0.052 55.046 55.300 -0.337 0.000 0.964 36 M CB 0.632 32.766 32.600 -0.777 0.000 1.401 36 M HN -0.112 nan 8.290 nan 0.000 0.520 37 R N 0.658 121.127 120.500 -0.052 0.000 2.307 37 R HA 0.102 4.442 4.340 -0.000 0.000 0.199 37 R C -0.102 176.232 176.300 0.056 0.000 1.000 37 R CA 0.686 56.785 56.100 -0.001 0.000 1.023 37 R CB 0.292 30.590 30.300 -0.003 0.000 0.908 37 R HN 0.328 nan 8.270 nan 0.000 0.473 38 E N -0.855 119.397 120.200 0.087 0.000 2.293 38 E HA 0.284 4.633 4.350 -0.000 0.000 0.270 38 E C 0.123 176.805 176.600 0.137 0.000 0.879 38 E CA -0.187 56.267 56.400 0.091 0.000 0.756 38 E CB 2.062 31.795 29.700 0.056 0.000 1.208 38 E HN 0.136 nan 8.360 nan 0.000 0.428 39 G N 1.610 110.449 108.800 0.064 0.000 2.253 39 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.251 39 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.251 39 G C -0.295 174.537 174.900 -0.114 0.000 0.998 39 G CA 0.196 45.274 45.100 -0.037 0.000 0.621 39 G HN 0.415 nan 8.290 nan 0.000 0.524 40 Y N 1.525 121.811 120.300 -0.022 0.000 2.419 40 Y HA 0.599 5.149 4.550 0.000 0.000 0.328 40 Y C -1.764 174.127 175.900 -0.015 0.000 1.162 40 Y CA -2.134 55.955 58.100 -0.019 0.000 1.174 40 Y CB 1.271 39.718 38.460 -0.022 0.000 1.228 40 Y HN -0.005 nan 8.280 nan 0.000 0.473 41 P HA 0.184 nan 4.420 nan 0.000 0.274 41 P C -0.758 176.529 177.300 -0.022 0.000 1.237 41 P CA -0.450 62.729 63.100 0.133 0.000 0.793 41 P CB 0.601 32.353 31.700 0.086 0.000 0.977 42 L N 1.007 122.188 121.223 -0.069 0.000 2.483 42 L HA 0.153 4.493 4.340 -0.000 0.000 0.275 42 L C 0.951 177.776 176.870 -0.075 0.000 1.220 42 L CA 0.440 55.184 54.840 -0.159 0.000 0.833 42 L CB -0.192 41.786 42.059 -0.134 0.000 1.102 42 L HN 0.391 nan 8.230 nan 0.000 0.490 43 E N 0.954 121.104 120.200 -0.085 0.000 2.299 43 E HA 0.330 4.680 4.350 -0.000 0.000 0.265 43 E C -0.923 175.653 176.600 -0.039 0.000 0.911 43 E CA -0.962 55.407 56.400 -0.051 0.000 0.789 43 E CB 1.538 31.203 29.700 -0.057 0.000 1.246 43 E HN 0.494 nan 8.360 nan 0.000 0.427 44 N N 1.010 119.700 118.700 -0.018 0.000 2.294 44 N HA -0.005 4.735 4.740 -0.000 0.000 0.248 44 N C 0.564 176.075 175.510 0.001 0.000 1.300 44 N CA 0.135 53.184 53.050 -0.002 0.000 0.925 44 N CB 0.464 38.956 38.487 0.008 0.000 1.188 44 N HN 0.531 nan 8.380 nan 0.000 0.512 45 E N -0.174 120.046 120.200 0.033 0.000 2.274 45 E HA -0.141 4.209 4.350 -0.000 0.000 0.194 45 E C 0.447 177.082 176.600 0.058 0.000 0.996 45 E CA 0.676 57.115 56.400 0.064 0.000 0.840 45 E CB 0.058 29.863 29.700 0.176 0.000 0.772 45 E HN 0.521 nan 8.360 nan 0.000 0.491 46 D N -1.159 119.265 120.400 0.040 0.000 2.349 46 D HA -0.007 4.633 4.640 -0.000 0.000 0.224 46 D C 1.327 177.629 176.300 0.004 0.000 1.029 46 D CA 0.876 54.893 54.000 0.027 0.000 0.879 46 D CB 0.449 41.263 40.800 0.024 0.000 0.906 46 D HN 0.214 nan 8.370 nan 0.000 0.528 47 G N 0.142 108.937 108.800 -0.009 0.000 2.238 47 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.217 47 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.217 47 G C 0.548 175.438 174.900 -0.018 0.000 0.996 47 G CA 0.263 45.349 45.100 -0.022 0.000 0.632 47 G HN 0.746 nan 8.290 nan 0.000 0.503 48 T N 0.326 114.875 114.554 -0.009 0.000 2.868 48 T HA 0.579 4.929 4.350 -0.000 0.000 0.292 48 T C -2.452 172.243 174.700 -0.007 0.000 1.028 48 T CA -1.192 60.905 62.100 -0.005 0.000 1.059 48 T CB 1.758 70.626 68.868 0.000 0.000 0.991 48 T HN 0.108 nan 8.240 nan 0.000 0.531 49 P HA 0.360 nan 4.420 nan 0.000 0.268 49 P C -0.598 176.704 177.300 0.002 0.000 1.204 49 P CA -0.288 62.811 63.100 -0.001 0.000 0.768 49 P CB 0.212 31.916 31.700 0.007 0.000 0.842 50 A N 3.219 126.039 122.820 0.001 0.000 2.322 50 A HA 0.503 4.823 4.320 -0.000 0.000 0.269 50 A C 1.541 179.133 177.584 0.012 0.000 1.094 50 A CA 0.257 52.297 52.037 0.004 0.000 0.807 50 A CB 0.087 19.086 19.000 -0.002 0.000 1.047 50 A HN 0.553 nan 8.150 nan 0.000 0.487 51 A N 1.807 124.634 122.820 0.012 0.000 1.873 51 A HA -0.062 4.258 4.320 -0.000 0.000 0.215 51 A C 1.199 178.793 177.584 0.017 0.000 1.186 51 A CA 1.708 53.753 52.037 0.013 0.000 0.616 51 A CB -0.647 18.359 19.000 0.010 0.000 0.823 51 A HN 0.882 nan 8.150 nan 0.000 0.442 52 N N 0.144 118.854 118.700 0.017 0.000 2.422 52 N HA 0.231 4.971 4.740 -0.000 0.000 0.264 52 N C 0.196 175.729 175.510 0.038 0.000 1.063 52 N CA -0.088 52.975 53.050 0.022 0.000 0.959 52 N CB 0.673 39.170 38.487 0.016 0.000 1.087 52 N HN 0.175 nan 8.380 nan 0.000 0.483 53 Q N 2.312 122.144 119.800 0.052 0.000 2.171 53 Q HA 0.263 4.603 4.340 -0.000 0.000 0.218 53 Q C 0.459 176.531 176.000 0.120 0.000 0.822 53 Q CA 0.043 55.904 55.803 0.098 0.000 0.987 53 Q CB 0.624 29.418 28.738 0.094 0.000 1.144 53 Q HN 0.889 nan 8.270 nan 0.000 0.494 54 G N 2.640 111.483 108.800 0.072 0.000 2.796 54 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.571 54 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.571 54 G C -1.984 172.902 174.900 -0.025 0.000 1.370 54 G CA -0.215 44.915 45.100 0.051 0.000 0.856 54 G HN 0.120 nan 8.290 nan 0.000 0.538 55 P HA 0.257 nan 4.420 nan 0.000 0.245 55 P C 0.220 177.304 177.300 -0.359 0.000 1.203 55 P CA 0.508 63.438 63.100 -0.283 0.000 0.792 55 P CB 0.184 31.620 31.700 -0.440 0.000 0.997 56 F N 3.247 123.165 119.950 -0.053 0.000 2.404 56 F HA 0.406 4.933 4.527 -0.000 0.000 0.339 56 F C -1.605 174.092 175.800 -0.171 0.000 1.105 56 F CA -2.806 55.094 58.000 -0.167 0.000 1.087 56 F CB 0.169 38.989 39.000 -0.300 0.000 1.143 56 F HN -0.139 nan 8.300 nan 0.000 0.491 57 P HA 0.143 nan 4.420 nan 0.000 0.276 57 P C -0.427 176.820 177.300 -0.087 0.000 1.244 57 P CA -0.494 62.596 63.100 -0.016 0.000 0.801 57 P CB 1.211 32.928 31.700 0.029 0.000 1.006 58 L N 3.403 124.588 121.223 -0.063 0.000 2.578 58 L HA 0.049 4.389 4.340 -0.000 0.000 0.279 58 L C -1.458 175.363 176.870 -0.082 0.000 1.227 58 L CA -1.071 53.720 54.840 -0.081 0.000 0.900 58 L CB 0.018 42.065 42.059 -0.019 0.000 1.144 58 L HN 0.318 nan 8.230 nan 0.000 0.496 59 P HA 0.054 nan 4.420 nan 0.000 0.271 59 P C -0.859 176.412 177.300 -0.049 0.000 1.216 59 P CA -0.401 62.644 63.100 -0.093 0.000 0.776 59 P CB 0.595 32.218 31.700 -0.129 0.000 0.881 60 K N 3.647 124.030 120.400 -0.028 0.000 2.401 60 K HA 0.218 4.538 4.320 -0.000 0.000 0.278 60 K C -1.997 174.586 176.600 -0.030 0.000 1.018 60 K CA -1.407 54.870 56.287 -0.018 0.000 0.981 60 K CB -0.648 31.850 32.500 -0.003 0.000 0.933 60 K HN 0.373 nan 8.250 nan 0.000 0.477 61 P HA -0.076 nan 4.420 nan 0.000 0.266 61 P C -0.124 177.135 177.300 -0.068 0.000 1.186 61 P CA 0.351 63.427 63.100 -0.040 0.000 0.767 61 P CB 0.385 32.068 31.700 -0.027 0.000 0.820 62 K N 0.226 120.562 120.400 -0.107 0.000 2.316 62 K HA 0.813 5.133 4.320 -0.000 0.000 0.234 62 K C -1.056 175.407 176.600 -0.228 0.000 1.054 62 K CA -0.802 55.373 56.287 -0.188 0.000 0.879 62 K CB 1.287 33.624 32.500 -0.271 0.000 1.252 62 K HN 0.216 nan 8.250 nan 0.000 0.471 63 T N 1.043 115.398 114.554 -0.331 0.000 3.071 63 T HA 0.436 4.786 4.350 -0.000 0.000 0.311 63 T C -1.604 172.890 174.700 -0.343 0.000 1.042 63 T CA -0.585 61.375 62.100 -0.234 0.000 1.028 63 T CB 0.346 69.153 68.868 -0.102 0.000 1.068 63 T HN 0.382 nan 8.240 nan 0.000 0.451 64 F N 2.485 122.433 119.950 -0.003 0.000 2.436 64 F HA 0.572 5.099 4.527 -0.000 0.000 0.340 64 F C 0.514 176.309 175.800 -0.008 0.000 1.113 64 F CA -1.180 56.816 58.000 -0.006 0.000 1.022 64 F CB 0.899 39.896 39.000 -0.006 0.000 1.128 64 F HN 0.366 nan 8.300 nan 0.000 0.466 65 I N 5.094 125.760 120.570 0.159 0.000 2.301 65 I HA 0.175 4.345 4.170 -0.000 0.000 0.292 65 I C -0.311 175.848 176.117 0.070 0.000 1.046 65 I CA -0.266 61.085 61.300 0.085 0.000 1.282 65 I CB 0.403 38.428 38.000 0.041 0.000 1.409 65 I HN 0.367 nan 8.210 nan 0.000 0.484 66 L N 8.622 129.877 121.223 0.053 0.000 2.397 66 L HA 0.352 4.692 4.340 -0.000 0.000 0.271 66 L C -1.790 175.058 176.870 -0.036 0.000 1.148 66 L CA -1.740 53.108 54.840 0.013 0.000 0.825 66 L CB 0.076 42.149 42.059 0.024 0.000 1.117 66 L HN 0.365 nan 8.230 nan 0.000 0.456 67 P HA 0.029 nan 4.420 nan 0.000 0.272 67 P C -0.514 176.655 177.300 -0.218 0.000 1.240 67 P CA -0.036 62.882 63.100 -0.303 0.000 0.791 67 P CB 0.360 31.714 31.700 -0.576 0.000 0.978 68 H N -0.556 118.518 119.070 0.006 0.000 2.839 68 H HA -0.163 4.393 4.556 -0.000 0.000 0.298 68 H C 1.136 176.473 175.328 0.015 0.000 1.224 68 H CA 1.040 57.093 56.048 0.009 0.000 1.144 68 H CB -2.391 27.374 29.762 0.006 0.000 1.372 68 H HN 0.961 nan 8.280 nan 0.000 0.408 69 G N 0.328 109.171 108.800 0.071 0.000 2.179 69 G HA2 -0.397 3.563 3.960 -0.000 0.000 0.257 69 G HA3 -0.397 3.563 3.960 -0.000 0.000 0.257 69 G C 1.165 176.098 174.900 0.055 0.000 1.010 69 G CA 0.501 45.634 45.100 0.055 0.000 0.736 69 G HN 0.459 nan 8.290 nan 0.000 0.513 70 R N 0.254 120.788 120.500 0.057 0.000 2.313 70 R HA 0.324 4.664 4.340 -0.000 0.000 0.199 70 R C 1.764 178.089 176.300 0.043 0.000 0.958 70 R CA 1.270 57.403 56.100 0.055 0.000 1.047 70 R CB -0.582 29.756 30.300 0.063 0.000 0.955 70 R HN 1.665 nan 8.270 nan 0.000 0.481 71 G N 0.367 109.189 108.800 0.038 0.000 2.545 71 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.216 71 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.216 71 G C -0.450 174.476 174.900 0.045 0.000 1.314 71 G CA -0.201 44.921 45.100 0.037 0.000 0.906 71 G HN 0.323 nan 8.290 nan 0.000 0.563 72 T N -2.155 112.429 114.554 0.051 0.000 2.912 72 T HA 0.657 5.007 4.350 -0.000 0.000 0.299 72 T C -0.520 174.230 174.700 0.083 0.000 1.052 72 T CA -0.486 61.656 62.100 0.070 0.000 0.996 72 T CB 1.942 70.842 68.868 0.053 0.000 1.070 72 T HN 1.544 nan 8.240 nan 0.000 0.465 73 L N 2.759 124.062 121.223 0.133 0.000 2.307 73 L HA 0.601 4.941 4.340 -0.000 0.000 0.284 73 L C -0.775 176.183 176.870 0.147 0.000 1.023 73 L CA -0.360 54.569 54.840 0.148 0.000 0.810 73 L CB 1.610 43.785 42.059 0.194 0.000 1.231 73 L HN 0.954 nan 8.230 nan 0.000 0.423 74 T N 4.776 119.383 114.554 0.089 0.000 2.779 74 T HA 0.553 4.903 4.350 -0.000 0.000 0.280 74 T C -0.474 174.260 174.700 0.057 0.000 0.987 74 T CA -0.401 61.727 62.100 0.047 0.000 0.966 74 T CB 1.498 70.379 68.868 0.022 0.000 0.933 74 T HN 0.486 nan 8.240 nan 0.000 0.442 75 V N 2.205 122.146 119.914 0.044 0.000 2.686 75 V HA 0.776 4.896 4.120 -0.000 0.000 0.306 75 V C -2.911 173.188 176.094 0.009 0.000 1.065 75 V CA -2.862 59.470 62.300 0.052 0.000 0.894 75 V CB 2.042 33.933 31.823 0.113 0.000 1.004 75 V HN 0.556 nan 8.190 nan 0.000 0.424 76 P HA 0.695 nan 4.420 nan 0.000 0.276 76 P C 0.011 177.324 177.300 0.023 0.000 1.244 76 P CA 0.332 63.447 63.100 0.026 0.000 0.801 76 P CB 2.039 33.754 31.700 0.025 0.000 1.006 77 G N 0.525 109.342 108.800 0.029 0.000 2.634 77 G HA2 0.484 4.444 3.960 -0.000 0.000 0.309 77 G HA3 0.484 4.444 3.960 -0.000 0.000 0.309 77 G C -3.071 171.843 174.900 0.024 0.000 1.299 77 G CA -0.977 44.138 45.100 0.024 0.000 0.798 77 G HN 0.249 nan 8.290 nan 0.000 0.490 78 P HA 0.278 nan 4.420 nan 0.000 0.257 78 P C -0.826 176.483 177.300 0.015 0.000 1.189 78 P CA 0.624 63.734 63.100 0.016 0.000 0.780 78 P CB 0.752 32.461 31.700 0.014 0.000 0.772 79 E N 2.203 122.409 120.200 0.010 0.000 2.155 79 E HA 0.503 4.853 4.350 -0.000 0.000 0.264 79 E C -0.774 175.822 176.600 -0.006 0.000 0.886 79 E CA -0.439 55.964 56.400 0.005 0.000 0.752 79 E CB 0.756 30.459 29.700 0.004 0.000 1.133 79 E HN 0.393 nan 8.360 nan 0.000 0.414 80 S N 2.784 118.479 115.700 -0.008 0.000 2.588 80 S HA 0.361 4.831 4.470 -0.000 0.000 0.275 80 S C 0.437 175.021 174.600 -0.028 0.000 1.130 80 S CA -0.824 57.364 58.200 -0.019 0.000 0.855 80 S CB 1.455 64.647 63.200 -0.013 0.000 1.116 80 S HN 0.394 nan 8.310 nan 0.000 0.472 81 E N 1.645 121.816 120.200 -0.048 0.000 2.268 81 E HA -0.089 4.261 4.350 -0.000 0.000 0.195 81 E C 0.171 176.738 176.600 -0.055 0.000 0.995 81 E CA 1.124 57.481 56.400 -0.072 0.000 0.836 81 E CB -0.575 29.059 29.700 -0.110 0.000 0.763 81 E HN 0.964 nan 8.360 nan 0.000 0.491 82 D N 0.883 121.265 120.400 -0.030 0.000 2.779 82 D HA -0.276 4.364 4.640 -0.000 0.000 0.223 82 D C -0.465 175.833 176.300 -0.004 0.000 1.227 82 D CA 0.818 54.814 54.000 -0.006 0.000 0.653 82 D CB -1.425 39.385 40.800 0.015 0.000 0.973 82 D HN 0.369 nan 8.370 nan 0.000 0.402 83 R N -2.374 118.099 120.500 -0.044 0.000 2.739 83 R HA 0.631 4.971 4.340 -0.000 0.000 0.266 83 R C -3.312 172.938 176.300 -0.083 0.000 1.044 83 R CA -1.630 54.438 56.100 -0.054 0.000 0.885 83 R CB -0.050 30.166 30.300 -0.140 0.000 1.260 83 R HN -0.153 nan 8.270 nan 0.000 0.477 84 P HA 0.217 nan 4.420 nan 0.000 0.271 84 P C -0.608 176.633 177.300 -0.099 0.000 1.216 84 P CA -0.415 62.652 63.100 -0.055 0.000 0.771 84 P CB 0.465 32.155 31.700 -0.018 0.000 0.864 85 I N 2.287 122.802 120.570 -0.092 0.000 2.337 85 I HA 0.251 4.421 4.170 -0.000 0.000 0.285 85 I C 0.518 176.596 176.117 -0.065 0.000 1.041 85 I CA -1.179 60.056 61.300 -0.108 0.000 1.199 85 I CB 0.566 38.497 38.000 -0.115 0.000 1.370 85 I HN 0.355 nan 8.210 nan 0.000 0.470 86 A N 8.552 131.337 122.820 -0.059 0.000 2.981 86 A HA 0.549 4.869 4.320 -0.000 0.000 0.280 86 A C -0.023 177.545 177.584 -0.026 0.000 1.743 86 A CA 0.154 52.170 52.037 -0.034 0.000 1.430 86 A CB -0.377 18.604 19.000 -0.031 0.000 1.085 86 A HN 0.701 nan 8.150 nan 0.000 0.597 87 L N 0.447 121.666 121.223 -0.006 0.000 2.415 87 L HA 0.810 5.150 4.340 -0.000 0.000 0.256 87 L C -0.112 176.794 176.870 0.060 0.000 1.010 87 L CA -0.730 54.129 54.840 0.032 0.000 0.826 87 L CB 2.405 44.490 42.059 0.044 0.000 1.405 87 L HN 0.489 nan 8.230 nan 0.000 0.410 88 A N 1.333 124.201 122.820 0.079 0.000 2.449 88 A HA 0.654 4.974 4.320 -0.000 0.000 0.302 88 A C -0.850 176.747 177.584 0.023 0.000 1.048 88 A CA -0.641 51.428 52.037 0.054 0.000 0.708 88 A CB 1.722 20.729 19.000 0.011 0.000 1.274 88 A HN 0.756 nan 8.150 nan 0.000 0.410 89 R N 0.980 121.464 120.500 -0.027 0.000 2.502 89 R HA 0.158 4.498 4.340 -0.000 0.000 0.292 89 R C 0.502 176.684 176.300 -0.197 0.000 0.998 89 R CA 0.769 56.730 56.100 -0.232 0.000 1.056 89 R CB 0.294 30.520 30.300 -0.125 0.000 0.939 89 R HN 0.766 nan 8.270 nan 0.000 0.411 90 T N 2.157 116.556 114.554 -0.258 0.000 3.067 90 T HA 0.157 4.507 4.350 -0.000 0.000 0.261 90 T C -0.141 174.440 174.700 -0.198 0.000 1.110 90 T CA 1.018 63.019 62.100 -0.166 0.000 1.113 90 T CB 0.341 69.145 68.868 -0.108 0.000 0.917 90 T HN 0.700 nan 8.240 nan 0.000 0.499 91 A N -0.456 122.244 122.820 -0.200 0.000 2.587 91 A HA 0.658 4.978 4.320 -0.000 0.000 0.293 91 A C 0.892 178.407 177.584 -0.116 0.000 1.087 91 A CA -0.578 51.321 52.037 -0.230 0.000 0.692 91 A CB 0.831 19.572 19.000 -0.431 0.000 1.291 91 A HN -0.064 nan 8.150 nan 0.000 0.407 92 V N 0.987 120.839 119.914 -0.103 0.000 2.307 92 V HA -0.082 4.038 4.120 -0.000 0.000 0.245 92 V C 1.763 177.861 176.094 0.007 0.000 1.045 92 V CA 2.382 64.656 62.300 -0.043 0.000 1.024 92 V CB -0.639 31.159 31.823 -0.042 0.000 0.651 92 V HN 1.039 nan 8.190 nan 0.000 0.449 93 S N 0.743 116.468 115.700 0.041 0.000 2.655 93 S HA 0.262 4.732 4.470 -0.000 0.000 0.265 93 S C 0.000 174.709 174.600 0.181 0.000 1.240 93 S CA -0.735 57.532 58.200 0.111 0.000 0.986 93 S CB 0.701 63.990 63.200 0.150 0.000 0.985 93 S HN 0.653 nan 8.310 nan 0.000 0.562 94 E N -0.661 119.626 120.200 0.144 0.000 2.345 94 E HA 0.535 4.885 4.350 -0.000 0.000 0.259 94 E C 0.783 177.425 176.600 0.070 0.000 1.117 94 E CA -0.759 55.712 56.400 0.118 0.000 0.913 94 E CB 0.107 29.843 29.700 0.060 0.000 1.057 94 E HN 1.246 nan 8.360 nan 0.000 0.432 95 G N 0.380 109.179 108.800 -0.002 0.000 2.159 95 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.227 95 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.227 95 G C -0.446 174.217 174.900 -0.395 0.000 0.986 95 G CA -0.165 44.814 45.100 -0.202 0.000 0.651 95 G HN 0.368 nan 8.290 nan 0.000 0.523 96 F N 0.897 120.853 119.950 0.009 0.000 2.470 96 F HA 0.650 5.177 4.527 0.000 0.000 0.329 96 F C -1.547 174.253 175.800 0.001 0.000 1.072 96 F CA -2.404 55.585 58.000 -0.018 0.000 0.989 96 F CB 1.237 40.200 39.000 -0.061 0.000 1.193 96 F HN -0.170 nan 8.300 nan 0.000 0.481 97 P HA 0.054 nan 4.420 nan 0.000 0.270 97 P C -1.162 176.192 177.300 0.089 0.000 1.227 97 P CA 0.107 63.317 63.100 0.183 0.000 0.788 97 P CB 0.338 32.120 31.700 0.136 0.000 0.926 98 H N -0.199 118.903 119.070 0.054 0.000 2.646 98 H HA 0.509 5.065 4.556 -0.000 0.000 0.328 98 H C -0.405 174.940 175.328 0.028 0.000 0.998 98 H CA -0.862 55.206 56.048 0.034 0.000 1.225 98 H CB 1.652 31.424 29.762 0.016 0.000 1.457 98 H HN 0.443 nan 8.280 nan 0.000 0.505 99 A N 5.271 128.145 122.820 0.091 0.000 2.331 99 A HA 0.366 4.686 4.320 -0.000 0.000 0.283 99 A C -2.365 175.246 177.584 0.044 0.000 1.142 99 A CA -1.606 50.468 52.037 0.062 0.000 0.812 99 A CB 0.107 19.125 19.000 0.029 0.000 1.074 99 A HN 0.392 nan 8.150 nan 0.000 0.497 100 P HA 0.047 nan 4.420 nan 0.000 0.263 100 P C 1.036 178.323 177.300 -0.022 0.000 1.195 100 P CA 0.477 63.564 63.100 -0.022 0.000 0.762 100 P CB 0.598 32.245 31.700 -0.088 0.000 0.799 101 T N 0.167 114.709 114.554 -0.020 0.000 3.023 101 T HA 0.146 4.496 4.350 -0.000 0.000 0.266 101 T C 1.060 175.745 174.700 -0.025 0.000 1.093 101 T CA 0.889 62.978 62.100 -0.017 0.000 1.129 101 T CB -0.239 68.623 68.868 -0.011 0.000 0.899 101 T HN 0.428 nan 8.240 nan 0.000 0.491 102 G N 0.576 109.352 108.800 -0.039 0.000 3.264 102 G HA2 0.455 4.415 3.960 -0.000 0.000 0.168 102 G HA3 0.455 4.415 3.960 -0.000 0.000 0.168 102 G C -1.519 173.339 174.900 -0.071 0.000 1.145 102 G CA -0.401 44.675 45.100 -0.041 0.000 0.855 102 G HN 0.233 nan 8.290 nan 0.000 0.629 103 D N 0.952 121.312 120.400 -0.067 0.000 2.339 103 D HA 0.326 4.966 4.640 -0.000 0.000 0.241 103 D C -1.147 175.061 176.300 -0.153 0.000 1.183 103 D CA -2.177 51.762 54.000 -0.101 0.000 0.859 103 D CB 1.829 42.602 40.800 -0.045 0.000 1.067 103 D HN -0.051 nan 8.370 nan 0.000 0.484 104 P HA -0.122 nan 4.420 nan 0.000 0.219 104 P C 1.712 178.847 177.300 -0.275 0.000 1.150 104 P CA 0.790 63.651 63.100 -0.398 0.000 0.814 104 P CB 0.224 31.377 31.700 -0.913 0.000 0.787 105 M N 0.236 119.677 119.600 -0.266 0.000 2.067 105 M HA -0.120 4.360 4.480 -0.000 0.000 0.260 105 M C 1.998 178.376 176.300 0.131 0.000 1.069 105 M CA 1.921 57.158 55.300 -0.105 0.000 1.117 105 M CB -1.163 31.323 32.600 -0.190 0.000 1.334 105 M HN 0.010 nan 8.290 nan 0.000 0.407 106 K N -0.121 120.355 120.400 0.127 0.000 2.217 106 K HA -0.106 4.214 4.320 -0.000 0.000 0.202 106 K C 1.320 178.013 176.600 0.156 0.000 1.051 106 K CA 0.861 57.248 56.287 0.167 0.000 0.952 106 K CB -0.068 32.494 32.500 0.103 0.000 0.736 106 K HN 0.286 nan 8.250 nan 0.000 0.453 107 D N -0.064 120.393 120.400 0.095 0.000 2.323 107 D HA 0.004 4.644 4.640 -0.000 0.000 0.209 107 D C 0.753 177.115 176.300 0.104 0.000 0.973 107 D CA 0.792 54.842 54.000 0.084 0.000 0.874 107 D CB 0.400 41.200 40.800 -0.001 0.000 0.930 107 D HN 0.342 nan 8.370 nan 0.000 0.521 108 G N 0.998 109.886 108.800 0.147 0.000 2.341 108 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.278 108 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.278 108 G C 0.212 175.044 174.900 -0.114 0.000 1.111 108 G CA 0.385 45.546 45.100 0.102 0.000 0.982 108 G HN 0.398 nan 8.290 nan 0.000 0.502 109 V N -2.730 117.159 119.914 -0.043 0.000 3.141 109 V HA 1.018 5.138 4.120 -0.000 0.000 0.312 109 V C 1.503 177.625 176.094 0.047 0.000 1.157 109 V CA 0.163 62.433 62.300 -0.050 0.000 1.041 109 V CB 1.314 33.102 31.823 -0.059 0.000 1.071 109 V HN 2.327 nan 8.190 nan 0.000 0.441 110 G N 1.750 110.582 108.800 0.053 0.000 2.582 110 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.288 110 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.288 110 G C -1.055 173.902 174.900 0.094 0.000 1.247 110 G CA 0.426 45.593 45.100 0.112 0.000 0.972 110 G HN 0.987 nan 8.290 nan 0.000 0.557 111 P HA 0.189 nan 4.420 nan 0.000 0.239 111 P C 1.052 178.404 177.300 0.086 0.000 1.184 111 P CA 1.826 64.951 63.100 0.043 0.000 0.760 111 P CB -0.129 31.541 31.700 -0.051 0.000 0.884 112 A N -0.744 122.173 122.820 0.161 0.000 2.337 112 A HA 0.239 4.559 4.320 -0.000 0.000 0.227 112 A C 1.049 178.736 177.584 0.172 0.000 1.259 112 A CA -0.035 52.091 52.037 0.149 0.000 0.870 112 A CB -0.550 18.533 19.000 0.139 0.000 0.927 112 A HN 0.082 nan 8.150 nan 0.000 0.497 113 S N 1.153 116.916 115.700 0.105 0.000 2.585 113 S HA 0.430 4.900 4.470 -0.000 0.000 0.273 113 S C -0.206 174.483 174.600 0.147 0.000 1.339 113 S CA -0.092 58.122 58.200 0.024 0.000 1.028 113 S CB 0.251 63.425 63.200 -0.043 0.000 0.906 113 S HN 0.662 nan 8.310 nan 0.000 0.528 114 W N -0.114 121.196 121.300 0.017 0.000 3.062 114 W HA 0.714 5.374 4.660 -0.000 0.000 0.336 114 W C -2.004 174.517 176.519 0.003 0.000 1.224 114 W CA -1.043 56.310 57.345 0.012 0.000 1.159 114 W CB 0.249 29.718 29.460 0.016 0.000 1.454 114 W HN 0.266 nan 8.180 nan 0.000 0.569 115 V N 1.891 121.999 119.914 0.323 0.000 2.581 115 V HA 0.531 4.651 4.120 -0.000 0.000 0.303 115 V C 0.542 176.854 176.094 0.363 0.000 1.041 115 V CA -0.871 61.530 62.300 0.168 0.000 0.907 115 V CB 1.228 33.111 31.823 0.100 0.000 0.994 115 V HN 0.703 nan 8.190 nan 0.000 0.442 116 A N 5.230 128.195 122.820 0.242 0.000 2.981 116 A HA 0.296 4.616 4.320 -0.000 0.000 0.280 116 A C 0.710 178.391 177.584 0.162 0.000 1.797 116 A CA -0.097 52.112 52.037 0.288 0.000 1.456 116 A CB -0.696 18.419 19.000 0.192 0.000 1.057 116 A HN 0.817 nan 8.150 nan 0.000 0.602 117 R N 0.530 121.121 120.500 0.152 0.000 2.583 117 R HA 0.310 4.650 4.340 -0.000 0.000 0.268 117 R C 0.559 176.896 176.300 0.063 0.000 1.101 117 R CA -0.807 55.345 56.100 0.087 0.000 1.180 117 R CB 0.709 31.054 30.300 0.074 0.000 1.128 117 R HN 0.704 nan 8.270 nan 0.000 0.568 118 R N 1.152 121.678 120.500 0.044 0.000 2.538 118 R HA -0.118 4.222 4.340 -0.000 0.000 0.282 118 R C -0.143 176.169 176.300 0.020 0.000 1.009 118 R CA 0.202 56.322 56.100 0.033 0.000 1.063 118 R CB 0.293 30.611 30.300 0.030 0.000 0.945 118 R HN 0.485 nan 8.270 nan 0.000 0.414 119 D N 5.107 125.515 120.400 0.013 0.000 3.008 119 D HA 0.133 4.773 4.640 -0.000 0.000 0.242 119 D C -0.785 175.513 176.300 -0.003 0.000 1.222 119 D CA 0.200 54.197 54.000 -0.006 0.000 0.883 119 D CB -0.336 40.459 40.800 -0.010 0.000 1.110 119 D HN 0.324 nan 8.370 nan 0.000 0.455 120 L N 0.224 121.451 121.223 0.005 0.000 2.376 120 L HA 0.553 4.893 4.340 -0.000 0.000 0.258 120 L C -2.398 174.481 176.870 0.015 0.000 1.013 120 L CA -2.265 52.581 54.840 0.011 0.000 0.822 120 L CB 2.419 44.490 42.059 0.020 0.000 1.388 120 L HN -0.181 nan 8.230 nan 0.000 0.413 121 P HA 0.127 nan 4.420 nan 0.000 0.278 121 P C -1.009 176.312 177.300 0.034 0.000 1.238 121 P CA -0.485 62.634 63.100 0.031 0.000 0.794 121 P CB 0.723 32.445 31.700 0.037 0.000 0.955 122 E N 1.643 121.869 120.200 0.043 0.000 2.452 122 E HA 0.097 4.447 4.350 -0.000 0.000 0.261 122 E C -0.942 175.678 176.600 0.033 0.000 0.987 122 E CA -0.188 56.237 56.400 0.042 0.000 0.926 122 E CB 0.125 29.854 29.700 0.048 0.000 0.934 122 E HN 0.181 nan 8.360 nan 0.000 0.452 123 L N 4.765 126.004 121.223 0.027 0.000 2.325 123 L HA 0.240 4.580 4.340 -0.000 0.000 0.278 123 L C 0.126 176.995 176.870 -0.002 0.000 1.023 123 L CA -0.406 54.422 54.840 -0.020 0.000 0.811 123 L CB 1.354 43.352 42.059 -0.103 0.000 1.249 123 L HN 0.739 nan 8.230 nan 0.000 0.431 124 D N 1.162 121.544 120.400 -0.031 0.000 2.289 124 D HA 0.130 4.770 4.640 -0.000 0.000 0.266 124 D C 1.210 177.494 176.300 -0.027 0.000 1.243 124 D CA 0.279 54.263 54.000 -0.027 0.000 1.019 124 D CB 0.006 40.796 40.800 -0.016 0.000 1.126 124 D HN 0.527 nan 8.370 nan 0.000 0.541 125 G N -2.327 106.393 108.800 -0.133 0.000 2.464 125 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.217 125 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.217 125 G C 1.016 175.789 174.900 -0.212 0.000 1.138 125 G CA 0.246 45.250 45.100 -0.160 0.000 0.793 125 G HN 0.550 nan 8.290 nan 0.000 0.539 126 H N 0.109 119.124 119.070 -0.092 0.000 2.526 126 H HA 0.214 4.770 4.556 -0.000 0.000 0.274 126 H C 2.091 177.157 175.328 -0.436 0.000 0.999 126 H CA 0.388 56.294 56.048 -0.236 0.000 1.157 126 H CB 0.257 29.795 29.762 -0.374 0.000 1.407 126 H HN 0.417 nan 8.280 nan 0.000 0.568 127 G N 0.866 109.379 108.800 -0.479 0.000 2.176 127 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.253 127 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.253 127 G C 0.036 174.766 174.900 -0.282 0.000 0.979 127 G CA 0.132 44.797 45.100 -0.724 0.000 0.641 127 G HN 0.568 nan 8.290 nan 0.000 0.530 128 H N 0.301 119.304 119.070 -0.112 0.000 2.544 128 H HA 0.433 4.989 4.556 -0.000 0.000 0.365 128 H C 0.464 175.757 175.328 -0.058 0.000 1.268 128 H CA -0.766 55.248 56.048 -0.056 0.000 1.400 128 H CB 0.397 30.159 29.762 -0.001 0.000 1.538 128 H HN 0.109 nan 8.280 nan 0.000 0.597 129 N N 1.549 120.310 118.700 0.101 0.000 2.454 129 N HA -0.070 4.670 4.740 -0.000 0.000 0.260 129 N C 1.050 176.588 175.510 0.046 0.000 1.218 129 N CA 0.209 53.286 53.050 0.045 0.000 0.904 129 N CB 0.851 39.350 38.487 0.019 0.000 1.065 129 N HN 0.561 nan 8.380 nan 0.000 0.462 130 K N 1.808 122.233 120.400 0.041 0.000 2.057 130 K HA 0.062 4.382 4.320 -0.000 0.000 0.206 130 K C 0.107 176.728 176.600 0.035 0.000 1.050 130 K CA 0.932 57.243 56.287 0.040 0.000 0.935 130 K CB 0.176 32.703 32.500 0.045 0.000 0.715 130 K HN 0.514 nan 8.250 nan 0.000 0.439 131 I N 1.458 122.069 120.570 0.068 0.000 2.378 131 I HA 0.224 4.394 4.170 -0.000 0.000 0.291 131 I C -0.619 175.524 176.117 0.044 0.000 0.992 131 I CA -0.563 60.801 61.300 0.106 0.000 1.154 131 I CB 1.904 40.066 38.000 0.271 0.000 1.315 131 I HN -0.087 nan 8.210 nan 0.000 0.448 132 K N 6.782 127.114 120.400 -0.113 0.000 2.502 132 K HA 0.501 4.821 4.320 -0.000 0.000 0.257 132 K C -2.737 173.484 176.600 -0.633 0.000 0.938 132 K CA -1.763 54.300 56.287 -0.373 0.000 0.819 132 K CB 2.856 35.181 32.500 -0.291 0.000 1.333 132 K HN 0.184 nan 8.250 nan 0.000 0.434 133 P HA 0.022 nan 4.420 nan 0.000 0.271 133 P C 0.293 177.290 177.300 -0.507 0.000 1.216 133 P CA 0.044 62.448 63.100 -1.160 0.000 0.776 133 P CB 0.680 31.614 31.700 -1.277 0.000 0.881 134 M N 2.455 121.877 119.600 -0.295 0.000 2.279 134 M HA -0.175 4.305 4.480 -0.000 0.000 0.264 134 M C 1.598 177.850 176.300 -0.080 0.000 1.062 134 M CA 1.818 57.033 55.300 -0.142 0.000 1.099 134 M CB -0.223 32.363 32.600 -0.023 0.000 1.394 134 M HN 0.300 nan 8.290 nan 0.000 0.426 135 K N -0.343 119.991 120.400 -0.110 0.000 2.211 135 K HA -0.053 4.266 4.320 -0.000 0.000 0.203 135 K C 1.151 177.702 176.600 -0.083 0.000 1.050 135 K CA 1.192 57.437 56.287 -0.069 0.000 0.945 135 K CB -0.037 32.425 32.500 -0.063 0.000 0.732 135 K HN 0.332 nan 8.250 nan 0.000 0.451 136 A N 0.440 123.171 122.820 -0.147 0.000 2.610 136 A HA 0.421 4.741 4.320 -0.000 0.000 0.286 136 A C 0.069 177.589 177.584 -0.107 0.000 1.306 136 A CA -0.222 51.735 52.037 -0.133 0.000 0.942 136 A CB 0.355 19.242 19.000 -0.188 0.000 1.112 136 A HN 0.140 nan 8.150 nan 0.000 0.527 137 A N 0.593 123.381 122.820 -0.053 0.000 2.709 137 A HA 0.665 4.985 4.320 -0.000 0.000 0.332 137 A C 0.427 178.139 177.584 0.212 0.000 1.241 137 A CA 0.103 52.163 52.037 0.037 0.000 0.782 137 A CB -0.286 18.642 19.000 -0.121 0.000 1.109 137 A HN 1.246 nan 8.150 nan 0.000 0.472 138 A N 1.131 124.035 122.820 0.140 0.000 2.553 138 A HA 0.451 4.771 4.320 -0.000 0.000 0.258 138 A C 1.608 179.265 177.584 0.121 0.000 1.069 138 A CA 1.171 53.269 52.037 0.101 0.000 0.767 138 A CB -0.656 18.372 19.000 0.047 0.000 0.997 138 A HN 2.571 nan 8.150 nan 0.000 0.512 139 G N 1.737 110.588 108.800 0.086 0.000 2.213 139 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.226 139 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.226 139 G C 0.037 174.962 174.900 0.042 0.000 0.992 139 G CA 0.011 45.116 45.100 0.007 0.000 0.632 139 G HN 0.656 nan 8.290 nan 0.000 0.511 140 F N 3.792 123.797 119.950 0.091 0.000 2.427 140 F HA 0.616 5.143 4.527 0.000 0.000 0.352 140 F C 1.174 177.063 175.800 0.147 0.000 1.100 140 F CA 0.385 58.441 58.000 0.095 0.000 1.191 140 F CB 0.716 39.728 39.000 0.021 0.000 1.128 140 F HN 0.420 nan 8.300 nan 0.000 0.533 141 H N 0.691 119.849 119.070 0.148 0.000 2.985 141 H HA 0.480 5.036 4.556 -0.000 0.000 0.360 141 H C -1.474 173.911 175.328 0.095 0.000 1.221 141 H CA -1.231 54.874 56.048 0.094 0.000 1.121 141 H CB 0.631 30.416 29.762 0.038 0.000 1.854 141 H HN 0.253 nan 8.280 nan 0.000 0.551 142 V N 2.669 122.611 119.914 0.045 0.000 2.470 142 V HA 0.001 4.121 4.120 -0.000 0.000 0.276 142 V C 1.409 177.472 176.094 -0.051 0.000 1.040 142 V CA 0.896 63.187 62.300 -0.016 0.000 1.008 142 V CB 0.819 32.672 31.823 0.050 0.000 0.990 142 V HN 0.919 nan 8.190 nan 0.000 0.477 143 S N 3.561 119.177 115.700 -0.140 0.000 2.492 143 S HA 0.565 5.035 4.470 -0.000 0.000 0.218 143 S C 0.526 175.127 174.600 0.001 0.000 1.016 143 S CA 0.327 58.476 58.200 -0.084 0.000 0.916 143 S CB 0.483 63.592 63.200 -0.152 0.000 0.791 143 S HN 1.182 nan 8.310 nan 0.000 0.513 144 A N -0.365 122.454 122.820 -0.002 0.000 2.608 144 A HA 0.732 5.052 4.320 -0.000 0.000 0.292 144 A C 0.298 177.891 177.584 0.014 0.000 1.066 144 A CA -0.222 51.822 52.037 0.012 0.000 0.676 144 A CB 0.358 19.363 19.000 0.008 0.000 1.277 144 A HN 1.726 nan 8.150 nan 0.000 0.413 145 G N 0.125 108.936 108.800 0.018 0.000 2.741 145 G HA2 0.245 4.205 3.960 -0.000 0.000 0.222 145 G HA3 0.245 4.205 3.960 -0.000 0.000 0.222 145 G C -0.221 174.694 174.900 0.024 0.000 1.364 145 G CA 0.227 45.339 45.100 0.019 0.000 0.866 145 G HN 1.813 nan 8.290 nan 0.000 0.555 146 K N 0.377 120.793 120.400 0.026 0.000 2.322 146 K HA 0.376 4.696 4.320 -0.000 0.000 0.283 146 K C 0.468 177.089 176.600 0.035 0.000 1.042 146 K CA -0.298 56.007 56.287 0.030 0.000 0.958 146 K CB 0.538 33.056 32.500 0.029 0.000 0.984 146 K HN 0.636 nan 8.250 nan 0.000 0.473 147 N N 5.807 124.529 118.700 0.038 0.000 2.420 147 N HA 0.105 4.845 4.740 -0.000 0.000 0.262 147 N C -1.938 173.599 175.510 0.045 0.000 1.144 147 N CA -1.907 51.170 53.050 0.045 0.000 0.952 147 N CB 1.021 39.537 38.487 0.049 0.000 1.081 147 N HN 0.471 nan 8.380 nan 0.000 0.480 148 P HA 0.094 nan 4.420 nan 0.000 0.240 148 P C 0.338 177.670 177.300 0.053 0.000 1.190 148 P CA 0.264 63.394 63.100 0.051 0.000 0.781 148 P CB 0.378 32.112 31.700 0.057 0.000 0.931 149 I N 0.747 121.351 120.570 0.056 0.000 2.664 149 I HA 0.161 4.331 4.170 -0.000 0.000 0.284 149 I C 1.539 177.682 176.117 0.044 0.000 1.154 149 I CA 1.241 62.574 61.300 0.056 0.000 1.402 149 I CB -0.453 37.583 38.000 0.060 0.000 1.395 149 I HN 0.169 nan 8.210 nan 0.000 0.545 150 G N 5.175 113.998 108.800 0.039 0.000 2.201 150 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.212 150 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.212 150 G C 0.037 174.951 174.900 0.023 0.000 0.994 150 G CA -0.672 44.445 45.100 0.029 0.000 0.644 150 G HN 0.437 nan 8.290 nan 0.000 0.508 151 L N 2.619 123.859 121.223 0.027 0.000 2.375 151 L HA 0.447 4.787 4.340 -0.000 0.000 0.271 151 L C -1.496 175.383 176.870 0.015 0.000 1.107 151 L CA -2.189 52.664 54.840 0.023 0.000 0.806 151 L CB 1.071 43.149 42.059 0.031 0.000 1.146 151 L HN -0.050 nan 8.230 nan 0.000 0.447 152 P HA 0.032 nan 4.420 nan 0.000 0.269 152 P C -0.854 176.440 177.300 -0.010 0.000 1.209 152 P CA -0.115 62.979 63.100 -0.010 0.000 0.776 152 P CB 0.899 32.593 31.700 -0.010 0.000 0.876 153 V N 4.350 124.233 119.914 -0.052 0.000 2.398 153 V HA 0.420 4.540 4.120 -0.000 0.000 0.286 153 V C 0.703 176.723 176.094 -0.123 0.000 1.026 153 V CA -0.465 61.795 62.300 -0.067 0.000 0.868 153 V CB 1.101 32.856 31.823 -0.114 0.000 0.982 153 V HN 0.523 nan 8.190 nan 0.000 0.443 154 R N 2.674 123.168 120.500 -0.010 0.000 2.480 154 R HA 0.651 4.991 4.340 -0.000 0.000 0.306 154 R C 0.335 176.708 176.300 0.121 0.000 0.958 154 R CA -0.295 55.833 56.100 0.046 0.000 0.861 154 R CB 1.811 32.196 30.300 0.143 0.000 1.171 154 R HN 0.888 nan 8.270 nan 0.000 0.445 155 G N 0.837 109.702 108.800 0.109 0.000 2.508 155 G HA2 0.090 4.050 3.960 -0.000 0.000 0.278 155 G HA3 0.090 4.050 3.960 -0.000 0.000 0.278 155 G C 0.856 175.876 174.900 0.199 0.000 1.389 155 G CA -0.244 44.982 45.100 0.209 0.000 1.050 155 G HN 0.902 nan 8.290 nan 0.000 0.522 156 C N -1.209 118.188 119.300 0.162 0.000 2.618 156 C HA 0.195 4.655 4.460 -0.000 0.000 0.264 156 C C 1.481 176.562 174.990 0.152 0.000 1.334 156 C CA 0.480 59.617 59.018 0.199 0.000 1.731 156 C CB -0.799 27.005 27.740 0.107 0.000 1.852 156 C HN 0.627 nan 8.230 nan 0.000 0.566 157 D N 1.133 121.606 120.400 0.122 0.000 2.328 157 D HA 0.017 4.657 4.640 -0.000 0.000 0.226 157 D C 1.341 177.688 176.300 0.078 0.000 1.066 157 D CA 0.048 54.100 54.000 0.087 0.000 0.861 157 D CB -0.564 40.279 40.800 0.072 0.000 0.912 157 D HN 0.664 nan 8.370 nan 0.000 0.521 158 L N -1.677 119.611 121.223 0.108 0.000 5.051 158 L HA -0.223 4.117 4.340 -0.000 0.000 0.432 158 L C 0.128 177.029 176.870 0.051 0.000 1.055 158 L CA 1.078 55.967 54.840 0.081 0.000 1.095 158 L CB -1.671 40.411 42.059 0.038 0.000 1.957 158 L HN 0.161 nan 8.230 nan 0.000 0.727 159 E N 0.929 121.155 120.200 0.043 0.000 2.349 159 E HA 0.431 4.781 4.350 -0.000 0.000 0.262 159 E C 0.201 176.788 176.600 -0.021 0.000 1.088 159 E CA -0.602 55.804 56.400 0.011 0.000 0.899 159 E CB 1.543 31.249 29.700 0.010 0.000 1.044 159 E HN 0.197 nan 8.360 nan 0.000 0.420 160 I N 1.792 122.335 120.570 -0.045 0.000 2.396 160 I HA 0.019 4.189 4.170 -0.000 0.000 0.289 160 I C 1.107 177.128 176.117 -0.160 0.000 1.056 160 I CA 0.139 61.384 61.300 -0.092 0.000 1.365 160 I CB 1.154 39.117 38.000 -0.061 0.000 1.407 160 I HN 0.574 nan 8.210 nan 0.000 0.509 161 A N 4.988 127.618 122.820 -0.316 0.000 2.081 161 A HA 0.542 4.862 4.320 -0.000 0.000 0.214 161 A C 1.037 178.434 177.584 -0.311 0.000 1.158 161 A CA 0.929 52.695 52.037 -0.452 0.000 0.724 161 A CB -0.074 18.191 19.000 -1.226 0.000 0.826 161 A HN 0.885 nan 8.150 nan 0.000 0.463 162 G N -0.739 107.918 108.800 -0.238 0.000 2.323 162 G HA2 0.419 4.379 3.960 -0.000 0.000 0.291 162 G HA3 0.419 4.379 3.960 -0.000 0.000 0.291 162 G C -1.450 173.396 174.900 -0.090 0.000 1.278 162 G CA -0.288 44.730 45.100 -0.138 0.000 0.860 162 G HN 0.583 nan 8.290 nan 0.000 0.504 163 K N -0.615 119.758 120.400 -0.045 0.000 2.318 163 K HA 0.747 5.067 4.320 -0.000 0.000 0.249 163 K C -0.723 175.884 176.600 0.011 0.000 0.942 163 K CA -0.859 55.419 56.287 -0.015 0.000 0.808 163 K CB 2.716 35.213 32.500 -0.005 0.000 1.189 163 K HN 0.376 nan 8.250 nan 0.000 0.428 164 V N 3.178 123.109 119.914 0.028 0.000 2.479 164 V HA -0.027 4.093 4.120 -0.000 0.000 0.281 164 V C 1.187 177.317 176.094 0.059 0.000 1.031 164 V CA -0.157 62.176 62.300 0.054 0.000 1.038 164 V CB 0.762 32.623 31.823 0.064 0.000 0.981 164 V HN 0.776 nan 8.190 nan 0.000 0.478 165 V N 0.094 120.052 119.914 0.074 0.000 3.661 165 V HA 0.478 4.598 4.120 -0.000 0.000 0.271 165 V C 0.326 176.478 176.094 0.096 0.000 1.315 165 V CA 0.537 62.882 62.300 0.074 0.000 1.072 165 V CB 0.564 32.426 31.823 0.066 0.000 0.830 165 V HN 0.776 nan 8.190 nan 0.000 0.443 166 D N -0.969 119.512 120.400 0.136 0.000 2.692 166 D HA 0.537 5.177 4.640 -0.000 0.000 0.290 166 D C -1.596 174.830 176.300 0.210 0.000 1.281 166 D CA -0.429 53.665 54.000 0.156 0.000 0.804 166 D CB 2.354 43.257 40.800 0.173 0.000 1.331 166 D HN 0.153 nan 8.370 nan 0.000 0.432 167 I N 0.975 121.660 120.570 0.193 0.000 2.436 167 I HA 0.351 4.521 4.170 -0.000 0.000 0.289 167 I C -0.765 175.513 176.117 0.267 0.000 1.010 167 I CA -0.776 60.666 61.300 0.236 0.000 1.098 167 I CB 1.599 39.678 38.000 0.133 0.000 1.266 167 I HN 0.167 nan 8.210 nan 0.000 0.434 168 W N 6.809 128.147 121.300 0.065 0.000 2.332 168 W HA 0.488 5.148 4.660 0.000 0.000 0.306 168 W C -0.078 176.455 176.519 0.023 0.000 1.149 168 W CA -0.778 56.604 57.345 0.062 0.000 1.271 168 W CB 1.080 30.639 29.460 0.166 0.000 1.243 168 W HN 0.166 nan 8.180 nan 0.000 0.459 169 V N 1.129 121.060 119.914 0.029 0.000 2.547 169 V HA 0.413 4.533 4.120 -0.000 0.000 0.299 169 V C -0.067 175.969 176.094 -0.097 0.000 1.040 169 V CA -1.014 61.232 62.300 -0.090 0.000 0.913 169 V CB 1.930 33.556 31.823 -0.328 0.000 0.992 169 V HN 0.487 nan 8.190 nan 0.000 0.449 170 D N 3.192 123.564 120.400 -0.046 0.000 2.342 170 D HA 0.212 4.852 4.640 -0.000 0.000 0.260 170 D C 1.050 177.312 176.300 -0.063 0.000 1.278 170 D CA 0.250 54.235 54.000 -0.025 0.000 0.910 170 D CB 1.107 41.908 40.800 0.002 0.000 1.079 170 D HN 0.647 nan 8.370 nan 0.000 0.496 171 I N 5.490 126.009 120.570 -0.084 0.000 2.163 171 I HA -0.157 4.013 4.170 -0.000 0.000 0.240 171 I C -0.661 175.545 176.117 0.148 0.000 1.081 171 I CA 0.511 61.788 61.300 -0.040 0.000 1.353 171 I CB -1.046 36.947 38.000 -0.011 0.000 1.054 171 I HN 0.382 nan 8.210 nan 0.000 0.407 172 P HA -0.175 nan 4.420 nan 0.000 0.216 172 P C 1.213 178.568 177.300 0.092 0.000 1.153 172 P CA 1.442 64.602 63.100 0.099 0.000 0.858 172 P CB -0.024 31.709 31.700 0.055 0.000 0.789 173 E N -1.076 119.167 120.200 0.073 0.000 2.474 173 E HA 0.011 4.361 4.350 -0.000 0.000 0.194 173 E C 0.039 176.687 176.600 0.081 0.000 1.041 173 E CA 0.126 56.561 56.400 0.059 0.000 0.874 173 E CB -0.101 29.618 29.700 0.032 0.000 0.914 173 E HN 0.363 nan 8.360 nan 0.000 0.498 174 Q N 0.308 120.189 119.800 0.136 0.000 2.448 174 Q HA -0.201 4.139 4.340 -0.000 0.000 0.356 174 Q C -0.080 175.986 176.000 0.110 0.000 1.430 174 Q CA 0.760 56.687 55.803 0.208 0.000 1.011 174 Q CB -1.845 27.021 28.738 0.214 0.000 1.203 174 Q HN 0.372 nan 8.270 nan 0.000 0.351 175 M N -2.584 117.049 119.600 0.055 0.000 2.520 175 M HA 0.796 5.276 4.480 -0.000 0.000 0.283 175 M C -1.124 175.175 176.300 -0.001 0.000 1.237 175 M CA -0.781 54.533 55.300 0.023 0.000 0.885 175 M CB 1.964 34.566 32.600 0.003 0.000 1.727 175 M HN 0.081 nan 8.290 nan 0.000 0.468 176 A N 2.434 125.254 122.820 0.000 0.000 2.404 176 A HA 0.490 4.810 4.320 -0.000 0.000 0.273 176 A C 0.395 177.949 177.584 -0.050 0.000 1.144 176 A CA -0.501 51.538 52.037 0.003 0.000 0.806 176 A CB 0.162 19.175 19.000 0.021 0.000 1.080 176 A HN 1.017 nan 8.150 nan 0.000 0.509 177 R N 1.278 121.734 120.500 -0.073 0.000 2.164 177 R HA 0.243 4.583 4.340 -0.000 0.000 0.198 177 R C -0.749 175.198 176.300 -0.589 0.000 1.028 177 R CA 0.771 56.671 56.100 -0.333 0.000 1.083 177 R CB 0.279 30.366 30.300 -0.355 0.000 1.026 177 R HN 0.689 nan 8.270 nan 0.000 0.514 178 F N 0.179 120.162 119.950 0.055 0.000 2.593 178 F HA 0.463 4.990 4.527 -0.000 0.000 0.320 178 F C -0.364 175.461 175.800 0.042 0.000 1.060 178 F CA -0.929 57.066 58.000 -0.008 0.000 0.940 178 F CB 1.456 40.366 39.000 -0.151 0.000 1.268 178 F HN -0.277 nan 8.300 nan 0.000 0.475 179 L N 1.631 122.975 121.223 0.202 0.000 2.305 179 L HA 0.388 4.728 4.340 -0.000 0.000 0.284 179 L C -0.268 176.661 176.870 0.099 0.000 1.013 179 L CA -0.566 54.369 54.840 0.159 0.000 0.819 179 L CB 1.657 43.790 42.059 0.123 0.000 1.227 179 L HN 0.651 nan 8.230 nan 0.000 0.417 180 E N 3.094 123.369 120.200 0.124 0.000 2.180 180 E HA 0.330 4.680 4.350 -0.000 0.000 0.283 180 E C -1.305 175.345 176.600 0.083 0.000 1.061 180 E CA -0.425 56.014 56.400 0.064 0.000 0.861 180 E CB 1.105 30.947 29.700 0.236 0.000 1.056 180 E HN 0.292 nan 8.360 nan 0.000 0.407 181 V N 5.052 124.997 119.914 0.052 0.000 2.487 181 V HA 0.198 4.318 4.120 -0.000 0.000 0.298 181 V C -0.111 176.002 176.094 0.032 0.000 1.028 181 V CA -0.774 61.558 62.300 0.054 0.000 0.860 181 V CB 1.636 33.511 31.823 0.086 0.000 0.991 181 V HN 0.724 nan 8.190 nan 0.000 0.427 182 E N 4.275 124.486 120.200 0.018 0.000 2.229 182 E HA 0.460 4.810 4.350 -0.000 0.000 0.283 182 E C -0.875 175.716 176.600 -0.015 0.000 1.030 182 E CA -0.361 56.043 56.400 0.007 0.000 0.836 182 E CB 0.952 30.658 29.700 0.010 0.000 1.068 182 E HN 0.539 nan 8.360 nan 0.000 0.401 183 L N 3.709 124.925 121.223 -0.012 0.000 2.469 183 L HA 0.217 4.557 4.340 -0.000 0.000 0.253 183 L C 1.559 178.415 176.870 -0.023 0.000 1.143 183 L CA -0.775 54.050 54.840 -0.025 0.000 0.804 183 L CB 0.256 42.313 42.059 -0.003 0.000 1.214 183 L HN 0.495 nan 8.230 nan 0.000 0.476 184 K N 0.978 121.362 120.400 -0.026 0.000 2.059 184 K HA -0.224 4.096 4.320 -0.000 0.000 0.212 184 K C 1.515 178.108 176.600 -0.011 0.000 1.050 184 K CA 2.014 58.289 56.287 -0.019 0.000 0.927 184 K CB -0.298 32.193 32.500 -0.015 0.000 0.714 184 K HN 0.782 nan 8.250 nan 0.000 0.447 185 D N -2.181 118.215 120.400 -0.008 0.000 2.347 185 D HA -0.019 4.621 4.640 -0.000 0.000 0.215 185 D C 1.210 177.507 176.300 -0.006 0.000 0.976 185 D CA 1.226 55.222 54.000 -0.006 0.000 0.884 185 D CB 0.209 41.006 40.800 -0.005 0.000 0.915 185 D HN 0.342 nan 8.370 nan 0.000 0.526 186 G N 0.199 108.996 108.800 -0.006 0.000 2.238 186 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.217 186 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.217 186 G C 0.518 175.418 174.900 -0.001 0.000 0.996 186 G CA 0.357 45.455 45.100 -0.003 0.000 0.632 186 G HN 0.723 nan 8.290 nan 0.000 0.503 187 S N 0.220 115.916 115.700 -0.006 0.000 2.606 187 S HA 0.641 5.111 4.470 -0.000 0.000 0.257 187 S C 0.411 175.008 174.600 -0.006 0.000 1.327 187 S CA 0.940 59.135 58.200 -0.009 0.000 0.984 187 S CB 1.432 64.621 63.200 -0.019 0.000 0.941 187 S HN 1.823 nan 8.310 nan 0.000 0.576 188 T N -1.910 112.636 114.554 -0.013 0.000 2.901 188 T HA 0.798 5.148 4.350 -0.000 0.000 0.293 188 T C -1.011 173.656 174.700 -0.055 0.000 1.084 188 T CA -1.142 60.950 62.100 -0.014 0.000 1.008 188 T CB 1.419 70.295 68.868 0.012 0.000 1.170 188 T HN 0.634 nan 8.240 nan 0.000 0.509 189 R N 0.488 120.953 120.500 -0.059 0.000 2.774 189 R HA 0.542 4.882 4.340 -0.000 0.000 0.272 189 R C -1.145 175.055 176.300 -0.166 0.000 1.000 189 R CA -0.919 55.108 56.100 -0.121 0.000 0.906 189 R CB 1.751 32.018 30.300 -0.056 0.000 1.227 189 R HN 0.721 nan 8.270 nan 0.000 0.468 190 L N 2.547 123.592 121.223 -0.296 0.000 2.275 190 L HA 0.461 4.801 4.340 -0.000 0.000 0.288 190 L C -0.293 176.516 176.870 -0.102 0.000 1.046 190 L CA -0.834 53.801 54.840 -0.341 0.000 0.805 190 L CB 0.917 42.490 42.059 -0.809 0.000 1.193 190 L HN 0.126 nan 8.230 nan 0.000 0.426 191 L N 4.973 126.235 121.223 0.065 0.000 2.313 191 L HA 0.483 4.823 4.340 -0.000 0.000 0.283 191 L C -2.209 174.788 176.870 0.212 0.000 1.013 191 L CA -1.735 53.177 54.840 0.120 0.000 0.816 191 L CB 1.786 43.913 42.059 0.113 0.000 1.236 191 L HN 0.237 nan 8.230 nan 0.000 0.419 192 P HA 0.103 nan 4.420 nan 0.000 0.268 192 P C 0.833 178.089 177.300 -0.075 0.000 1.205 192 P CA -0.290 62.782 63.100 -0.046 0.000 0.771 192 P CB 0.691 32.361 31.700 -0.050 0.000 0.858 193 M N 1.719 121.226 119.600 -0.154 0.000 2.460 193 M HA -0.103 4.377 4.480 -0.000 0.000 0.263 193 M C 1.385 177.650 176.300 -0.059 0.000 1.071 193 M CA 1.664 56.919 55.300 -0.076 0.000 1.096 193 M CB -0.730 31.817 32.600 -0.088 0.000 1.408 193 M HN 0.425 nan 8.290 nan 0.000 0.463 194 Q N -1.664 118.088 119.800 -0.081 0.000 2.280 194 Q HA 0.094 4.434 4.340 -0.000 0.000 0.202 194 Q C 0.731 176.708 176.000 -0.037 0.000 0.903 194 Q CA 0.283 56.053 55.803 -0.054 0.000 0.948 194 Q CB 0.145 28.845 28.738 -0.064 0.000 1.058 194 Q HN 0.354 nan 8.270 nan 0.000 0.493 195 M N 1.098 120.679 119.600 -0.032 0.000 2.502 195 M HA 0.224 4.704 4.480 -0.000 0.000 0.351 195 M C -0.037 176.252 176.300 -0.018 0.000 1.118 195 M CA -0.274 55.010 55.300 -0.027 0.000 0.952 195 M CB 1.136 33.717 32.600 -0.031 0.000 1.424 195 M HN 0.070 nan 8.290 nan 0.000 0.529 196 V N -1.476 118.437 119.914 -0.001 0.000 2.914 196 V HA 0.818 4.938 4.120 -0.000 0.000 0.314 196 V C -0.807 175.306 176.094 0.032 0.000 1.084 196 V CA -0.896 61.416 62.300 0.020 0.000 0.963 196 V CB 2.945 34.794 31.823 0.044 0.000 1.025 196 V HN 0.057 nan 8.190 nan 0.000 0.432 197 K N 2.616 123.051 120.400 0.058 0.000 2.521 197 K HA 0.616 4.936 4.320 -0.000 0.000 0.248 197 K C -1.033 175.615 176.600 0.080 0.000 0.978 197 K CA -0.595 55.736 56.287 0.073 0.000 0.947 197 K CB 1.056 33.618 32.500 0.105 0.000 1.165 197 K HN 0.754 nan 8.250 nan 0.000 0.445 198 V N 4.949 124.898 119.914 0.058 0.000 2.470 198 V HA 0.219 4.339 4.120 -0.000 0.000 0.276 198 V C 0.371 176.495 176.094 0.049 0.000 1.040 198 V CA -0.196 62.137 62.300 0.055 0.000 1.008 198 V CB 0.828 32.678 31.823 0.045 0.000 0.990 198 V HN 0.657 nan 8.190 nan 0.000 0.477 199 Q N 2.166 121.995 119.800 0.049 0.000 2.418 199 Q HA 0.356 4.696 4.340 -0.000 0.000 0.276 199 Q C 1.235 177.253 176.000 0.030 0.000 1.081 199 Q CA -0.153 55.672 55.803 0.037 0.000 0.864 199 Q CB 1.735 30.494 28.738 0.036 0.000 1.384 199 Q HN 0.799 nan 8.270 nan 0.000 0.467 200 S N 0.075 115.788 115.700 0.022 0.000 2.447 200 S HA -0.130 4.340 4.470 -0.000 0.000 0.233 200 S C 0.860 175.471 174.600 0.019 0.000 1.006 200 S CA 1.674 59.886 58.200 0.019 0.000 0.957 200 S CB -0.169 63.040 63.200 0.015 0.000 0.773 200 S HN 0.760 nan 8.310 nan 0.000 0.507 201 N N 0.882 119.593 118.700 0.019 0.000 2.118 201 N HA 0.145 4.885 4.740 -0.000 0.000 0.226 201 N C 0.202 175.724 175.510 0.020 0.000 1.305 201 N CA -0.333 52.727 53.050 0.016 0.000 0.890 201 N CB 0.336 38.829 38.487 0.010 0.000 1.118 201 N HN 0.558 nan 8.380 nan 0.000 0.511 202 R N -0.387 120.131 120.500 0.029 0.000 2.728 202 R HA 0.421 4.761 4.340 -0.000 0.000 0.274 202 R C -2.302 174.035 176.300 0.061 0.000 1.030 202 R CA -0.471 55.653 56.100 0.040 0.000 0.876 202 R CB 0.479 30.802 30.300 0.038 0.000 1.259 202 R HN -0.187 nan 8.270 nan 0.000 0.468 203 V N 2.139 122.097 119.914 0.073 0.000 2.357 203 V HA 0.356 4.476 4.120 -0.000 0.000 0.284 203 V C -0.602 175.576 176.094 0.141 0.000 1.018 203 V CA -0.740 61.617 62.300 0.095 0.000 0.841 203 V CB 0.784 32.654 31.823 0.079 0.000 0.991 203 V HN 0.796 nan 8.190 nan 0.000 0.437 204 H N 4.020 123.123 119.070 0.055 0.000 2.467 204 H HA 0.662 5.218 4.556 -0.000 0.000 0.326 204 H C -0.964 174.420 175.328 0.092 0.000 1.094 204 H CA -0.504 55.584 56.048 0.066 0.000 1.253 204 H CB 1.789 31.578 29.762 0.046 0.000 1.439 204 H HN 0.390 nan 8.280 nan 0.000 0.479 205 V N 6.922 126.614 119.914 -0.369 0.000 2.304 205 V HA 0.086 4.206 4.120 -0.000 0.000 0.278 205 V C 1.252 177.105 176.094 -0.402 0.000 1.018 205 V CA -0.596 61.569 62.300 -0.224 0.000 0.814 205 V CB 0.930 32.819 31.823 0.110 0.000 1.021 205 V HN 0.935 nan 8.190 nan 0.000 0.440 206 N N 3.447 121.920 118.700 -0.379 0.000 2.309 206 N HA -0.137 4.603 4.740 -0.000 0.000 0.182 206 N C 1.838 177.288 175.510 -0.101 0.000 1.018 206 N CA 1.305 54.225 53.050 -0.217 0.000 0.876 206 N CB 0.404 38.855 38.487 -0.061 0.000 0.972 206 N HN 0.766 nan 8.380 nan 0.000 0.434 207 A N 0.499 123.255 122.820 -0.107 0.000 1.930 207 A HA 0.020 4.340 4.320 -0.000 0.000 0.217 207 A C 0.656 178.176 177.584 -0.105 0.000 1.175 207 A CA 0.857 52.834 52.037 -0.100 0.000 0.627 207 A CB 0.039 18.970 19.000 -0.114 0.000 0.815 207 A HN 0.175 nan 8.150 nan 0.000 0.443 208 L N -0.175 120.980 121.223 -0.114 0.000 2.346 208 L HA 0.426 4.766 4.340 -0.000 0.000 0.274 208 L C 0.592 177.526 176.870 0.106 0.000 1.007 208 L CA -0.313 54.467 54.840 -0.100 0.000 0.818 208 L CB 1.725 43.525 42.059 -0.433 0.000 1.284 208 L HN 0.285 nan 8.230 nan 0.000 0.424 209 S N 0.024 115.805 115.700 0.136 0.000 2.632 209 S HA 0.284 4.754 4.470 -0.000 0.000 0.267 209 S C 1.280 176.096 174.600 0.360 0.000 1.276 209 S CA 0.049 58.372 58.200 0.206 0.000 0.998 209 S CB 1.008 64.283 63.200 0.125 0.000 0.953 209 S HN 0.694 nan 8.310 nan 0.000 0.547 210 S N 1.042 116.893 115.700 0.252 0.000 2.359 210 S HA -0.248 4.222 4.470 -0.000 0.000 0.224 210 S C 1.280 176.010 174.600 0.216 0.000 1.035 210 S CA 1.516 59.803 58.200 0.144 0.000 1.018 210 S CB -1.263 61.934 63.200 -0.005 0.000 0.876 210 S HN 0.922 nan 8.310 nan 0.000 0.448 211 D N 1.611 122.110 120.400 0.165 0.000 2.310 211 D HA -0.042 4.598 4.640 -0.000 0.000 0.212 211 D C 1.614 178.025 176.300 0.184 0.000 0.965 211 D CA 0.560 54.642 54.000 0.137 0.000 0.879 211 D CB -0.599 40.255 40.800 0.091 0.000 0.921 211 D HN 0.487 nan 8.370 nan 0.000 0.510 212 L N -1.084 120.289 121.223 0.251 0.000 2.567 212 L HA 0.159 4.499 4.340 -0.000 0.000 0.225 212 L C 1.293 178.324 176.870 0.268 0.000 1.119 212 L CA -0.140 54.838 54.840 0.230 0.000 0.871 212 L CB -0.147 42.001 42.059 0.148 0.000 1.036 212 L HN -0.129 nan 8.230 nan 0.000 0.459 213 F N 0.522 120.527 119.950 0.091 0.000 2.216 213 F HA -0.171 4.356 4.527 -0.000 0.000 0.300 213 F C 2.577 178.370 175.800 -0.012 0.000 1.085 213 F CA 1.127 59.161 58.000 0.056 0.000 1.326 213 F CB -0.691 38.324 39.000 0.024 0.000 1.027 213 F HN 0.062 nan 8.300 nan 0.000 0.497 214 A N 0.139 123.061 122.820 0.170 0.000 1.972 214 A HA -0.051 4.269 4.320 -0.000 0.000 0.219 214 A C 2.560 180.114 177.584 -0.049 0.000 1.169 214 A CA 1.564 53.629 52.037 0.046 0.000 0.635 214 A CB -1.551 17.476 19.000 0.046 0.000 0.810 214 A HN 0.389 nan 8.150 nan 0.000 0.446 215 G N -0.213 108.572 108.800 -0.024 0.000 2.498 215 G HA2 0.017 3.977 3.960 -0.000 0.000 0.219 215 G HA3 0.017 3.977 3.960 -0.000 0.000 0.219 215 G C 0.705 175.133 174.900 -0.787 0.000 1.119 215 G CA 0.231 45.241 45.100 -0.150 0.000 0.766 215 G HN 0.509 nan 8.290 nan 0.000 0.552 216 I N 2.268 122.350 120.570 -0.813 0.000 2.741 216 I HA 0.064 4.234 4.170 -0.000 0.000 0.288 216 I C -1.856 173.915 176.117 -0.577 0.000 1.192 216 I CA -1.549 59.192 61.300 -0.932 0.000 1.426 216 I CB 0.839 38.591 38.000 -0.413 0.000 1.367 216 I HN -0.028 nan 8.210 nan 0.000 0.563 217 P HA 0.040 nan 4.420 nan 0.000 0.269 217 P C -0.286 176.830 177.300 -0.307 0.000 1.215 217 P CA -0.226 62.653 63.100 -0.369 0.000 0.780 217 P CB 0.465 31.944 31.700 -0.368 0.000 0.898 218 T N -0.844 113.562 114.554 -0.246 0.000 2.944 218 T HA 0.650 5.000 4.350 -0.000 0.000 0.284 218 T C 0.354 174.926 174.700 -0.214 0.000 1.010 218 T CA -0.995 60.976 62.100 -0.214 0.000 1.025 218 T CB 0.420 69.194 68.868 -0.156 0.000 1.079 218 T HN 0.353 nan 8.240 nan 0.000 0.516 219 I N -0.150 120.296 120.570 -0.207 0.000 2.396 219 I HA 0.444 4.614 4.170 -0.000 0.000 0.292 219 I C 1.071 177.124 176.117 -0.107 0.000 0.999 219 I CA -1.036 60.156 61.300 -0.181 0.000 1.310 219 I CB 1.168 39.035 38.000 -0.222 0.000 1.404 219 I HN 0.654 nan 8.210 nan 0.000 0.496 220 K N 2.972 123.320 120.400 -0.086 0.000 1.963 220 K HA -0.062 4.258 4.320 -0.000 0.000 0.216 220 K C 1.080 177.665 176.600 -0.025 0.000 1.045 220 K CA 1.363 57.618 56.287 -0.054 0.000 0.954 220 K CB -0.212 32.259 32.500 -0.049 0.000 0.732 220 K HN 0.763 nan 8.250 nan 0.000 0.442 221 S N 1.160 116.856 115.700 -0.006 0.000 2.545 221 S HA 0.128 4.598 4.470 -0.000 0.000 0.275 221 S C -1.894 172.745 174.600 0.066 0.000 1.299 221 S CA -1.591 56.621 58.200 0.020 0.000 1.048 221 S CB 1.044 64.255 63.200 0.020 0.000 0.938 221 S HN 0.054 nan 8.310 nan 0.000 0.496 222 P HA 0.091 nan 4.420 nan 0.000 0.245 222 P C 0.599 178.001 177.300 0.171 0.000 1.212 222 P CA 0.515 63.697 63.100 0.136 0.000 0.774 222 P CB -0.204 31.541 31.700 0.075 0.000 0.999 223 T N -3.394 111.205 114.554 0.075 0.000 3.084 223 T HA 0.255 4.605 4.350 -0.000 0.000 0.270 223 T C 0.228 174.877 174.700 -0.085 0.000 1.008 223 T CA -0.397 61.643 62.100 -0.100 0.000 0.900 223 T CB -0.099 68.696 68.868 -0.121 0.000 1.084 223 T HN 0.306 nan 8.240 nan 0.000 0.538 224 E N -0.446 119.841 120.200 0.146 0.000 2.390 224 E HA 0.709 5.059 4.350 -0.000 0.000 0.277 224 E C -1.963 174.791 176.600 0.258 0.000 0.939 224 E CA -1.238 55.273 56.400 0.184 0.000 0.769 224 E CB 2.252 31.991 29.700 0.065 0.000 1.251 224 E HN 0.005 nan 8.360 nan 0.000 0.450 225 V N 1.592 121.629 119.914 0.205 0.000 2.709 225 V HA 0.562 4.682 4.120 -0.000 0.000 0.308 225 V C -0.498 175.597 176.094 0.001 0.000 1.062 225 V CA 0.074 62.387 62.300 0.021 0.000 0.901 225 V CB 2.096 33.826 31.823 -0.155 0.000 1.003 225 V HN 0.972 nan 8.190 nan 0.000 0.425 226 T N 3.833 118.359 114.554 -0.046 0.000 2.874 226 T HA 0.436 4.786 4.350 -0.000 0.000 0.281 226 T C 1.197 175.878 174.700 -0.033 0.000 0.994 226 T CA -0.455 61.627 62.100 -0.029 0.000 1.015 226 T CB 1.239 70.082 68.868 -0.042 0.000 1.028 226 T HN 0.510 nan 8.240 nan 0.000 0.523 227 L N 0.652 121.872 121.223 -0.005 0.000 2.093 227 L HA 0.024 4.364 4.340 -0.000 0.000 0.208 227 L C 2.548 179.414 176.870 -0.006 0.000 1.085 227 L CA 0.729 55.576 54.840 0.011 0.000 0.755 227 L CB -0.691 41.385 42.059 0.027 0.000 0.904 227 L HN 0.606 nan 8.230 nan 0.000 0.435 228 L N 0.096 121.304 121.223 -0.026 0.000 2.042 228 L HA -0.237 4.103 4.340 -0.000 0.000 0.210 228 L C 2.361 179.127 176.870 -0.175 0.000 1.076 228 L CA 1.875 56.675 54.840 -0.067 0.000 0.749 228 L CB -0.369 41.647 42.059 -0.072 0.000 0.893 228 L HN 0.219 nan 8.230 nan 0.000 0.432 229 E N -0.738 119.354 120.200 -0.180 0.000 2.107 229 E HA -0.199 4.151 4.350 -0.000 0.000 0.191 229 E C 2.066 178.527 176.600 -0.232 0.000 0.982 229 E CA 1.244 57.495 56.400 -0.248 0.000 0.809 229 E CB -0.114 29.442 29.700 -0.240 0.000 0.756 229 E HN 0.596 nan 8.360 nan 0.000 0.459 230 E N 0.695 120.802 120.200 -0.156 0.000 2.110 230 E HA -0.211 4.139 4.350 -0.000 0.000 0.193 230 E C 1.517 178.121 176.600 0.007 0.000 0.988 230 E CA 1.203 57.565 56.400 -0.063 0.000 0.804 230 E CB -0.011 29.731 29.700 0.071 0.000 0.745 230 E HN 0.174 nan 8.360 nan 0.000 0.458 231 D N 0.435 120.838 120.400 0.004 0.000 2.097 231 D HA -0.089 4.551 4.640 -0.000 0.000 0.197 231 D C 1.726 178.060 176.300 0.057 0.000 0.984 231 D CA 1.000 55.047 54.000 0.079 0.000 0.826 231 D CB 0.136 41.023 40.800 0.147 0.000 0.973 231 D HN -0.034 nan 8.370 nan 0.000 0.460 232 K N -0.124 120.172 120.400 -0.173 0.000 2.074 232 K HA -0.144 4.176 4.320 -0.000 0.000 0.209 232 K C 2.146 178.654 176.600 -0.152 0.000 1.048 232 K CA 0.854 56.899 56.287 -0.404 0.000 0.926 232 K CB -0.090 31.977 32.500 -0.722 0.000 0.713 232 K HN 0.249 nan 8.250 nan 0.000 0.444 233 I N 0.378 120.866 120.570 -0.136 0.000 2.162 233 I HA -0.315 3.855 4.170 -0.000 0.000 0.238 233 I C 2.495 178.645 176.117 0.054 0.000 1.076 233 I CA 0.907 62.155 61.300 -0.087 0.000 1.353 233 I CB -0.295 37.603 38.000 -0.171 0.000 1.063 233 I HN 0.223 nan 8.210 nan 0.000 0.408 234 C N 0.946 120.300 119.300 0.090 0.000 2.413 234 C HA -0.156 4.304 4.460 -0.000 0.000 0.276 234 C C 2.962 178.017 174.990 0.108 0.000 1.236 234 C CA 1.148 60.234 59.018 0.113 0.000 1.735 234 C CB -1.841 25.970 27.740 0.117 0.000 2.031 234 C HN 0.711 nan 8.230 nan 0.000 0.474 235 G N -1.301 107.582 108.800 0.139 0.000 2.446 235 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.217 235 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.217 235 G C 1.417 176.423 174.900 0.175 0.000 1.168 235 G CA 1.183 46.386 45.100 0.171 0.000 0.771 235 G HN 0.609 nan 8.290 nan 0.000 0.551 236 Y N 1.085 121.419 120.300 0.058 0.000 2.181 236 Y HA -0.095 4.455 4.550 -0.000 0.000 0.288 236 Y C 2.802 178.695 175.900 -0.012 0.000 1.146 236 Y CA 1.611 59.728 58.100 0.030 0.000 1.164 236 Y CB -0.281 38.166 38.460 -0.021 0.000 0.982 236 Y HN 0.040 nan 8.280 nan 0.000 0.515 237 V N 0.499 120.500 119.914 0.145 0.000 2.261 237 V HA -0.314 3.806 4.120 -0.000 0.000 0.246 237 V C 2.689 178.740 176.094 -0.071 0.000 1.047 237 V CA 1.953 64.254 62.300 0.000 0.000 1.015 237 V CB -1.578 30.252 31.823 0.012 0.000 0.642 237 V HN 0.554 nan 8.190 nan 0.000 0.446 238 A N 0.449 123.254 122.820 -0.025 0.000 2.019 238 A HA -0.077 4.243 4.320 -0.000 0.000 0.219 238 A C 2.345 179.894 177.584 -0.057 0.000 1.164 238 A CA 1.719 53.734 52.037 -0.037 0.000 0.644 238 A CB -1.077 17.918 19.000 -0.009 0.000 0.805 238 A HN 0.562 nan 8.150 nan 0.000 0.449 239 G N -0.501 108.270 108.800 -0.048 0.000 2.448 239 G HA2 0.039 3.999 3.960 -0.000 0.000 0.219 239 G HA3 0.039 3.999 3.960 -0.000 0.000 0.219 239 G C 1.420 176.284 174.900 -0.059 0.000 1.127 239 G CA 1.088 46.179 45.100 -0.015 0.000 0.766 239 G HN 0.677 nan 8.290 nan 0.000 0.552 240 G N 0.945 109.655 108.800 -0.151 0.000 2.448 240 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.219 240 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.219 240 G C 1.725 176.561 174.900 -0.107 0.000 1.127 240 G CA 0.607 45.621 45.100 -0.143 0.000 0.766 240 G HN 0.451 nan 8.290 nan 0.000 0.552 241 L N -0.579 120.575 121.223 -0.114 0.000 2.083 241 L HA -0.026 4.314 4.340 -0.000 0.000 0.209 241 L C 2.834 179.615 176.870 -0.147 0.000 1.083 241 L CA 1.378 56.153 54.840 -0.108 0.000 0.752 241 L CB -0.274 41.729 42.059 -0.094 0.000 0.899 241 L HN 0.304 nan 8.230 nan 0.000 0.433 242 M N -1.849 117.601 119.600 -0.249 0.000 2.299 242 M HA -0.130 4.350 4.480 -0.000 0.000 0.264 242 M C 1.863 177.957 176.300 -0.344 0.000 1.095 242 M CA 1.608 56.664 55.300 -0.406 0.000 1.165 242 M CB 0.169 32.303 32.600 -0.777 0.000 1.349 242 M HN 0.064 nan 8.290 nan 0.000 0.446 243 Y N -0.946 119.312 120.300 -0.070 0.000 2.509 243 Y HA 0.365 4.915 4.550 -0.000 0.000 0.270 243 Y C 2.210 178.071 175.900 -0.064 0.000 1.103 243 Y CA 0.538 58.598 58.100 -0.067 0.000 1.278 243 Y CB -0.383 38.025 38.460 -0.087 0.000 1.087 243 Y HN 0.277 nan 8.280 nan 0.000 0.542 244 A N -0.305 122.544 122.820 0.048 0.000 2.238 244 A HA 0.335 4.655 4.320 -0.000 0.000 0.210 244 A C 2.260 179.854 177.584 0.016 0.000 1.179 244 A CA 0.800 52.850 52.037 0.021 0.000 0.827 244 A CB -0.701 18.292 19.000 -0.012 0.000 0.856 244 A HN 0.273 nan 8.150 nan 0.000 0.488 245 A N 1.447 124.266 122.820 -0.002 0.000 1.948 245 A HA -0.079 4.241 4.320 -0.000 0.000 0.220 245 A C 0.203 177.792 177.584 0.009 0.000 1.177 245 A CA 1.801 53.834 52.037 -0.007 0.000 0.636 245 A CB -1.765 17.215 19.000 -0.033 0.000 0.815 245 A HN 0.452 nan 8.150 nan 0.000 0.449 246 P HA -0.051 nan 4.420 nan 0.000 0.229 246 P C 0.197 177.511 177.300 0.024 0.000 1.150 246 P CA 0.836 63.948 63.100 0.020 0.000 0.765 246 P CB -0.034 31.682 31.700 0.026 0.000 0.783 247 K N 0.000 120.417 120.400 0.029 0.000 2.780 247 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 247 K CA 0.000 56.307 56.287 0.034 0.000 0.838 247 K CB 0.000 32.526 32.500 0.043 0.000 1.064 247 K HN 0.000 nan 8.250 nan 0.000 0.543