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 2jj0_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 LMYAA 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 0.000 176.318 176.300 0.030 0.000 2.045 11 D CA 0.000 54.012 54.000 0.020 0.000 0.868 11 D CB 0.000 40.811 40.800 0.019 0.000 0.688 12 L N 3.521 124.760 121.223 0.026 0.000 2.083 12 L HA 0.219 4.559 4.340 -0.000 0.000 0.209 12 L C 2.102 178.994 176.870 0.037 0.000 1.083 12 L CA 2.645 57.503 54.840 0.030 0.000 0.752 12 L CB -1.195 40.875 42.059 0.018 0.000 0.899 12 L HN 0.700 nan 8.230 nan 0.000 0.433 13 A N -2.295 120.544 122.820 0.032 0.000 1.929 13 A HA -0.142 4.178 4.320 -0.000 0.000 0.216 13 A C 2.495 180.117 177.584 0.063 0.000 1.176 13 A CA 1.513 53.570 52.037 0.034 0.000 0.628 13 A CB -0.785 18.228 19.000 0.021 0.000 0.816 13 A HN 0.412 nan 8.150 nan 0.000 0.444 14 S N -0.947 114.794 115.700 0.068 0.000 2.447 14 S HA -0.082 4.388 4.470 -0.000 0.000 0.233 14 S C 1.787 176.473 174.600 0.143 0.000 1.006 14 S CA 1.310 59.566 58.200 0.093 0.000 0.957 14 S CB -0.395 62.839 63.200 0.056 0.000 0.773 14 S HN 0.523 nan 8.310 nan 0.000 0.507 15 L N 1.061 122.363 121.223 0.132 0.000 2.127 15 L HA 0.315 4.655 4.340 -0.000 0.000 0.203 15 L C 2.333 179.321 176.870 0.196 0.000 1.080 15 L CA 1.570 56.527 54.840 0.194 0.000 0.768 15 L CB -0.825 41.315 42.059 0.135 0.000 0.924 15 L HN 0.214 nan 8.230 nan 0.000 0.444 16 A N 0.052 122.945 122.820 0.121 0.000 1.873 16 A HA -0.267 4.053 4.320 -0.000 0.000 0.218 16 A C 2.267 179.924 177.584 0.121 0.000 1.193 16 A CA 2.327 54.416 52.037 0.086 0.000 0.629 16 A CB -1.027 17.992 19.000 0.032 0.000 0.826 16 A HN 0.493 nan 8.150 nan 0.000 0.447 17 I N -1.970 118.685 120.570 0.142 0.000 2.394 17 I HA -0.159 4.011 4.170 -0.000 0.000 0.251 17 I C 2.180 178.501 176.117 0.341 0.000 1.136 17 I CA 1.380 62.783 61.300 0.172 0.000 1.425 17 I CB -0.452 37.656 38.000 0.180 0.000 1.079 17 I HN 0.502 nan 8.210 nan 0.000 0.425 18 Y N 0.704 121.144 120.300 0.233 0.000 2.163 18 Y HA -0.188 4.362 4.550 -0.000 0.000 0.288 18 Y C 2.553 178.598 175.900 0.242 0.000 1.136 18 Y CA 1.784 60.042 58.100 0.262 0.000 1.147 18 Y CB -0.785 37.774 38.460 0.165 0.000 0.987 18 Y HN 0.174 nan 8.280 nan 0.000 0.509 19 S N 0.443 116.141 115.700 -0.004 0.000 2.370 19 S HA -0.224 4.246 4.470 -0.000 0.000 0.226 19 S C 1.830 176.434 174.600 0.007 0.000 1.033 19 S CA 1.569 59.714 58.200 -0.092 0.000 1.011 19 S CB -1.003 62.209 63.200 0.019 0.000 0.852 19 S HN 0.598 nan 8.310 nan 0.000 0.457 20 F N 0.774 120.700 119.950 -0.040 0.000 2.134 20 F HA -0.076 4.451 4.527 -0.000 0.000 0.299 20 F C 1.872 177.675 175.800 0.005 0.000 1.097 20 F CA 1.172 59.145 58.000 -0.046 0.000 1.264 20 F CB -0.392 38.493 39.000 -0.192 0.000 1.001 20 F HN 0.197 nan 8.300 nan 0.000 0.479 21 W N 0.589 121.992 121.300 0.171 0.000 2.350 21 W HA -0.187 4.473 4.660 -0.000 0.000 0.289 21 W C 2.283 178.751 176.519 -0.085 0.000 1.215 21 W CA 1.197 58.583 57.345 0.068 0.000 1.236 21 W CB -0.338 29.195 29.460 0.121 0.000 1.130 21 W HN 0.035 nan 8.180 nan 0.000 0.541 22 I N -1.183 119.431 120.570 0.073 0.000 2.202 22 I HA -0.297 3.873 4.170 -0.000 0.000 0.242 22 I C 2.287 178.363 176.117 -0.067 0.000 1.091 22 I CA 1.137 62.413 61.300 -0.041 0.000 1.368 22 I CB -0.851 37.048 38.000 -0.168 0.000 1.058 22 I HN -0.070 nan 8.210 nan 0.000 0.410 23 F N 1.871 121.678 119.950 -0.239 0.000 2.043 23 F HA -0.325 4.202 4.527 0.000 0.000 0.297 23 F C 2.274 177.884 175.800 -0.317 0.000 1.118 23 F CA 1.933 59.755 58.000 -0.298 0.000 1.202 23 F CB -0.606 38.146 39.000 -0.414 0.000 0.965 23 F HN -0.046 nan 8.300 nan 0.000 0.482 24 L N 1.092 121.959 121.223 -0.592 0.000 2.043 24 L HA -0.137 4.203 4.340 -0.000 0.000 0.212 24 L C 2.475 179.190 176.870 -0.258 0.000 1.075 24 L CA 2.131 56.649 54.840 -0.537 0.000 0.752 24 L CB -1.546 40.282 42.059 -0.384 0.000 0.891 24 L HN 0.287 nan 8.230 nan 0.000 0.432 25 A N -0.671 122.090 122.820 -0.097 0.000 1.883 25 A HA -0.140 4.180 4.320 -0.000 0.000 0.217 25 A C 2.330 179.890 177.584 -0.041 0.000 1.186 25 A CA 1.811 53.845 52.037 -0.006 0.000 0.624 25 A CB -1.552 17.466 19.000 0.029 0.000 0.822 25 A HN 0.541 nan 8.150 nan 0.000 0.444 26 G N -0.869 107.842 108.800 -0.149 0.000 2.464 26 G HA2 0.030 3.990 3.960 -0.000 0.000 0.217 26 G HA3 0.030 3.990 3.960 -0.000 0.000 0.217 26 G C 1.421 176.253 174.900 -0.114 0.000 1.138 26 G CA 0.931 45.967 45.100 -0.108 0.000 0.793 26 G HN 0.418 nan 8.290 nan 0.000 0.539 27 L N 0.972 121.968 121.223 -0.378 0.000 1.970 27 L HA -0.004 4.336 4.340 -0.000 0.000 0.212 27 L C 2.696 179.534 176.870 -0.054 0.000 1.071 27 L CA 1.563 56.218 54.840 -0.308 0.000 0.751 27 L CB -0.548 41.155 42.059 -0.593 0.000 0.889 27 L HN 0.238 nan 8.230 nan 0.000 0.432 28 I N -1.843 118.688 120.570 -0.065 0.000 2.163 28 I HA -0.372 3.798 4.170 -0.000 0.000 0.243 28 I C 2.365 178.452 176.117 -0.050 0.000 1.085 28 I CA 1.748 63.029 61.300 -0.031 0.000 1.347 28 I CB -0.457 37.558 38.000 0.025 0.000 1.044 28 I HN 0.374 nan 8.210 nan 0.000 0.408 29 Y N 0.918 121.188 120.300 -0.051 0.000 2.030 29 Y HA -0.436 4.114 4.550 -0.000 0.000 0.274 29 Y C 2.670 178.497 175.900 -0.123 0.000 1.153 29 Y CA 2.297 60.379 58.100 -0.030 0.000 1.115 29 Y CB -0.914 37.595 38.460 0.083 0.000 0.969 29 Y HN 0.250 nan 8.280 nan 0.000 0.488 30 Y N 0.381 120.671 120.300 -0.017 0.000 2.040 30 Y HA -0.353 4.197 4.550 -0.000 0.000 0.275 30 Y C 2.199 177.965 175.900 -0.223 0.000 1.171 30 Y CA 2.281 60.315 58.100 -0.110 0.000 1.123 30 Y CB -0.987 37.441 38.460 -0.054 0.000 0.963 30 Y HN 0.242 nan 8.280 nan 0.000 0.493 31 L N -0.108 120.851 121.223 -0.440 0.000 2.042 31 L HA -0.261 4.079 4.340 -0.000 0.000 0.210 31 L C 2.632 179.198 176.870 -0.507 0.000 1.076 31 L CA 1.874 56.409 54.840 -0.509 0.000 0.749 31 L CB -0.575 41.346 42.059 -0.231 0.000 0.893 31 L HN 0.307 nan 8.230 nan 0.000 0.432 32 Q N -0.303 119.149 119.800 -0.581 0.000 2.137 32 Q HA -0.140 4.200 4.340 -0.000 0.000 0.198 32 Q C 2.225 177.769 176.000 -0.760 0.000 0.960 32 Q CA 2.198 57.564 55.803 -0.729 0.000 0.847 32 Q CB -0.355 27.693 28.738 -1.150 0.000 0.915 32 Q HN 0.590 nan 8.270 nan 0.000 0.448 33 T N -1.631 112.442 114.554 -0.802 0.000 2.788 33 T HA -0.096 4.253 4.350 -0.000 0.000 0.268 33 T C 1.501 175.926 174.700 -0.458 0.000 1.044 33 T CA 1.144 62.882 62.100 -0.604 0.000 1.139 33 T CB -0.252 68.287 68.868 -0.548 0.000 0.867 33 T HN 0.142 nan 8.240 nan 0.000 0.454 34 E N 1.955 121.858 120.200 -0.496 0.000 2.118 34 E HA -0.059 4.291 4.350 -0.000 0.000 0.195 34 E C 1.663 178.085 176.600 -0.296 0.000 0.992 34 E CA 0.754 56.911 56.400 -0.405 0.000 0.804 34 E CB -0.454 28.913 29.700 -0.555 0.000 0.741 34 E HN 0.594 nan 8.360 nan 0.000 0.458 35 N N 0.177 118.685 118.700 -0.321 0.000 2.413 35 N HA 0.026 4.766 4.740 -0.000 0.000 0.207 35 N C 0.512 175.882 175.510 -0.233 0.000 1.206 35 N CA 0.230 53.147 53.050 -0.223 0.000 0.832 35 N CB 0.112 38.480 38.487 -0.199 0.000 1.037 35 N HN 0.213 nan 8.380 nan 0.000 0.467 36 M N -0.440 118.961 119.600 -0.332 0.000 2.589 36 M HA 0.211 4.691 4.480 -0.000 0.000 0.344 36 M C 0.976 177.158 176.300 -0.196 0.000 1.168 36 M CA -0.101 54.917 55.300 -0.471 0.000 0.956 36 M CB 0.596 32.687 32.600 -0.849 0.000 1.370 36 M HN -0.068 nan 8.290 nan 0.000 0.518 37 R N 0.309 120.758 120.500 -0.085 0.000 2.276 37 R HA 0.147 4.487 4.340 -0.000 0.000 0.196 37 R C 0.074 176.408 176.300 0.056 0.000 0.961 37 R CA 0.604 56.697 56.100 -0.011 0.000 1.024 37 R CB 0.346 30.650 30.300 0.007 0.000 0.940 37 R HN 0.337 nan 8.270 nan 0.000 0.480 38 E N -0.309 119.943 120.200 0.087 0.000 2.256 38 E HA 0.287 4.637 4.350 -0.000 0.000 0.267 38 E C 0.259 176.973 176.600 0.190 0.000 0.892 38 E CA -0.354 56.112 56.400 0.109 0.000 0.775 38 E CB 1.960 31.701 29.700 0.068 0.000 1.207 38 E HN 0.179 nan 8.360 nan 0.000 0.420 39 G N 1.498 110.363 108.800 0.109 0.000 2.162 39 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.260 39 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.260 39 G C -0.490 174.373 174.900 -0.062 0.000 0.976 39 G CA 0.423 45.534 45.100 0.018 0.000 0.655 39 G HN 0.376 nan 8.290 nan 0.000 0.533 40 Y N 0.367 120.659 120.300 -0.014 0.000 2.373 40 Y HA 0.583 5.133 4.550 -0.000 0.000 0.336 40 Y C -2.293 173.602 175.900 -0.008 0.000 0.979 40 Y CA -2.211 55.883 58.100 -0.011 0.000 1.080 40 Y CB 2.594 41.046 38.460 -0.012 0.000 1.190 40 Y HN 0.027 nan 8.280 nan 0.000 0.446 41 P HA 0.401 nan 4.420 nan 0.000 0.296 41 P C -0.767 176.516 177.300 -0.029 0.000 1.310 41 P CA -0.750 62.431 63.100 0.135 0.000 0.900 41 P CB 1.410 33.159 31.700 0.081 0.000 1.111 42 L N 1.692 122.848 121.223 -0.112 0.000 2.529 42 L HA 0.063 4.403 4.340 -0.000 0.000 0.287 42 L C 0.878 177.689 176.870 -0.099 0.000 1.241 42 L CA 0.837 55.556 54.840 -0.203 0.000 0.857 42 L CB -0.137 41.818 42.059 -0.174 0.000 1.113 42 L HN 0.386 nan 8.230 nan 0.000 0.504 43 E N 1.668 121.804 120.200 -0.107 0.000 2.312 43 E HA 0.337 4.687 4.350 -0.000 0.000 0.267 43 E C -0.955 175.608 176.600 -0.062 0.000 0.894 43 E CA -0.977 55.380 56.400 -0.071 0.000 0.773 43 E CB 1.675 31.330 29.700 -0.076 0.000 1.241 43 E HN 0.511 nan 8.360 nan 0.000 0.432 44 N N 1.216 119.890 118.700 -0.043 0.000 2.381 44 N HA 0.007 4.747 4.740 -0.000 0.000 0.254 44 N C 0.642 176.126 175.510 -0.044 0.000 1.264 44 N CA 0.061 53.092 53.050 -0.031 0.000 0.942 44 N CB 0.564 39.042 38.487 -0.015 0.000 1.190 44 N HN 0.530 nan 8.380 nan 0.000 0.495 45 E N 0.057 120.240 120.200 -0.029 0.000 2.267 45 E HA -0.195 4.155 4.350 -0.000 0.000 0.197 45 E C 0.218 176.770 176.600 -0.081 0.000 0.998 45 E CA 1.013 57.374 56.400 -0.065 0.000 0.830 45 E CB -0.090 29.623 29.700 0.022 0.000 0.751 45 E HN 0.551 nan 8.360 nan 0.000 0.491 46 D N -0.770 119.605 120.400 -0.042 0.000 2.340 46 D HA 0.036 4.676 4.640 -0.000 0.000 0.220 46 D C 1.336 177.608 176.300 -0.046 0.000 1.039 46 D CA 0.672 54.648 54.000 -0.039 0.000 0.866 46 D CB 0.311 41.101 40.800 -0.016 0.000 0.913 46 D HN 0.195 nan 8.370 nan 0.000 0.523 47 G N 0.254 109.022 108.800 -0.054 0.000 2.195 47 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.246 47 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.246 47 G C 0.592 175.470 174.900 -0.037 0.000 0.984 47 G CA 0.539 45.608 45.100 -0.052 0.000 0.633 47 G HN 0.790 nan 8.290 nan 0.000 0.525 48 T N -0.207 114.330 114.554 -0.028 0.000 2.813 48 T HA 0.571 4.920 4.350 -0.000 0.000 0.297 48 T C -2.504 172.183 174.700 -0.020 0.000 1.036 48 T CA -1.058 61.030 62.100 -0.019 0.000 1.044 48 T CB 1.783 70.643 68.868 -0.013 0.000 0.993 48 T HN 0.127 nan 8.240 nan 0.000 0.535 49 P HA 0.397 nan 4.420 nan 0.000 0.282 49 P C -0.254 177.041 177.300 -0.008 0.000 1.262 49 P CA -0.452 62.642 63.100 -0.010 0.000 0.773 49 P CB 0.187 31.888 31.700 0.001 0.000 0.879 50 A N 3.758 126.569 122.820 -0.015 0.000 2.547 50 A HA 0.303 4.623 4.320 -0.000 0.000 0.233 50 A C 1.710 179.295 177.584 0.002 0.000 1.067 50 A CA 0.567 52.597 52.037 -0.010 0.000 0.763 50 A CB -0.374 18.614 19.000 -0.020 0.000 1.007 50 A HN 0.587 nan 8.150 nan 0.000 0.506 51 A N 1.418 124.240 122.820 0.002 0.000 1.855 51 A HA -0.064 4.256 4.320 -0.000 0.000 0.215 51 A C 1.280 178.870 177.584 0.011 0.000 1.191 51 A CA 1.760 53.800 52.037 0.006 0.000 0.613 51 A CB -0.430 18.572 19.000 0.004 0.000 0.829 51 A HN 0.870 nan 8.150 nan 0.000 0.442 52 N N 0.425 119.131 118.700 0.011 0.000 2.485 52 N HA 0.175 4.914 4.740 -0.000 0.000 0.243 52 N C -0.023 175.507 175.510 0.033 0.000 0.987 52 N CA -0.256 52.804 53.050 0.016 0.000 0.940 52 N CB 0.936 39.428 38.487 0.008 0.000 1.122 52 N HN 0.234 nan 8.380 nan 0.000 0.509 53 Q N 2.177 122.009 119.800 0.053 0.000 2.320 53 Q HA 0.240 4.580 4.340 -0.000 0.000 0.201 53 Q C 0.578 176.663 176.000 0.141 0.000 0.910 53 Q CA 0.124 55.991 55.803 0.107 0.000 0.946 53 Q CB 0.049 28.855 28.738 0.113 0.000 1.062 53 Q HN 0.883 nan 8.270 nan 0.000 0.503 54 G N 2.148 110.996 108.800 0.079 0.000 2.710 54 G HA2 -0.183 3.776 3.960 -0.000 0.000 0.668 54 G HA3 -0.183 3.776 3.960 -0.000 0.000 0.668 54 G C -2.161 172.718 174.900 -0.034 0.000 1.320 54 G CA -0.335 44.797 45.100 0.054 0.000 0.860 54 G HN 0.117 nan 8.290 nan 0.000 0.538 55 P HA 0.288 nan 4.420 nan 0.000 0.251 55 P C 0.165 177.259 177.300 -0.343 0.000 1.223 55 P CA 0.504 63.410 63.100 -0.322 0.000 0.796 55 P CB 0.151 31.550 31.700 -0.502 0.000 1.068 56 F N 2.749 122.694 119.950 -0.009 0.000 2.421 56 F HA 0.448 4.975 4.527 -0.000 0.000 0.337 56 F C -1.640 174.111 175.800 -0.082 0.000 1.105 56 F CA -2.774 55.178 58.000 -0.080 0.000 1.049 56 F CB 0.274 39.134 39.000 -0.233 0.000 1.139 56 F HN -0.164 nan 8.300 nan 0.000 0.479 57 P HA 0.312 nan 4.420 nan 0.000 0.278 57 P C -0.780 176.504 177.300 -0.027 0.000 1.266 57 P CA -0.521 62.612 63.100 0.055 0.000 0.807 57 P CB 1.194 32.948 31.700 0.090 0.000 1.094 58 L N 1.864 123.069 121.223 -0.029 0.000 2.426 58 L HA 0.255 4.595 4.340 -0.000 0.000 0.271 58 L C -1.467 175.366 176.870 -0.062 0.000 1.169 58 L CA -1.636 53.159 54.840 -0.075 0.000 0.836 58 L CB -0.004 42.038 42.059 -0.028 0.000 1.112 58 L HN 0.352 nan 8.230 nan 0.000 0.465 59 P HA 0.039 nan 4.420 nan 0.000 0.274 59 P C -0.857 176.423 177.300 -0.033 0.000 1.256 59 P CA -0.623 62.438 63.100 -0.064 0.000 0.795 59 P CB 0.587 32.227 31.700 -0.101 0.000 1.038 60 K N 1.712 122.103 120.400 -0.014 0.000 2.451 60 K HA 0.116 4.436 4.320 -0.000 0.000 0.280 60 K C -2.073 174.510 176.600 -0.029 0.000 1.020 60 K CA -1.125 55.155 56.287 -0.012 0.000 1.008 60 K CB -0.497 32.002 32.500 -0.001 0.000 0.917 60 K HN 0.280 nan 8.250 nan 0.000 0.478 61 P HA -0.017 nan 4.420 nan 0.000 0.268 61 P C -0.990 176.268 177.300 -0.071 0.000 1.208 61 P CA 0.232 63.308 63.100 -0.040 0.000 0.777 61 P CB 0.318 32.002 31.700 -0.026 0.000 0.875 62 K N -0.462 119.870 120.400 -0.112 0.000 2.385 62 K HA 0.687 5.007 4.320 -0.000 0.000 0.248 62 K C -1.215 175.243 176.600 -0.238 0.000 0.955 62 K CA -0.712 55.455 56.287 -0.200 0.000 0.816 62 K CB 1.330 33.651 32.500 -0.298 0.000 1.250 62 K HN 0.174 nan 8.250 nan 0.000 0.434 63 T N 2.621 117.025 114.554 -0.250 0.000 2.786 63 T HA 0.396 4.746 4.350 -0.000 0.000 0.283 63 T C -0.987 173.572 174.700 -0.234 0.000 0.992 63 T CA -0.503 61.494 62.100 -0.173 0.000 0.954 63 T CB 0.042 68.870 68.868 -0.067 0.000 0.934 63 T HN 0.338 nan 8.240 nan 0.000 0.440 64 F N 2.728 122.679 119.950 0.002 0.000 2.410 64 F HA 0.449 4.976 4.527 -0.000 0.000 0.348 64 F C 0.759 176.558 175.800 -0.002 0.000 1.106 64 F CA -1.159 56.842 58.000 0.000 0.000 1.163 64 F CB 0.441 39.443 39.000 0.003 0.000 1.129 64 F HN 0.386 nan 8.300 nan 0.000 0.516 65 I N 5.184 125.855 120.570 0.168 0.000 2.337 65 I HA 0.145 4.314 4.170 -0.000 0.000 0.291 65 I C -0.229 175.939 176.117 0.085 0.000 1.046 65 I CA -0.199 61.157 61.300 0.092 0.000 1.324 65 I CB 0.315 38.340 38.000 0.041 0.000 1.409 65 I HN 0.347 nan 8.210 nan 0.000 0.494 66 L N 8.224 129.485 121.223 0.064 0.000 2.371 66 L HA 0.399 4.739 4.340 -0.000 0.000 0.272 66 L C -1.976 174.890 176.870 -0.007 0.000 1.124 66 L CA -1.763 53.098 54.840 0.036 0.000 0.816 66 L CB 0.276 42.360 42.059 0.042 0.000 1.129 66 L HN 0.341 nan 8.230 nan 0.000 0.448 67 P HA 0.135 nan 4.420 nan 0.000 0.274 67 P C -0.560 176.664 177.300 -0.126 0.000 1.256 67 P CA -0.203 62.775 63.100 -0.204 0.000 0.795 67 P CB 0.306 31.793 31.700 -0.355 0.000 1.038 68 H N -0.493 118.573 119.070 -0.006 0.000 2.791 68 H HA -0.173 4.383 4.556 -0.000 0.000 0.302 68 H C 1.078 176.404 175.328 -0.003 0.000 1.198 68 H CA 1.126 57.167 56.048 -0.011 0.000 1.145 68 H CB -2.170 27.583 29.762 -0.015 0.000 1.385 68 H HN 0.943 nan 8.280 nan 0.000 0.409 69 G N 0.282 109.112 108.800 0.051 0.000 2.198 69 G HA2 -0.385 3.575 3.960 -0.000 0.000 0.260 69 G HA3 -0.385 3.575 3.960 -0.000 0.000 0.260 69 G C 1.007 175.935 174.900 0.046 0.000 1.025 69 G CA 0.505 45.630 45.100 0.041 0.000 0.769 69 G HN 0.588 nan 8.290 nan 0.000 0.507 70 R N 0.004 120.536 120.500 0.053 0.000 2.356 70 R HA 0.412 4.752 4.340 -0.000 0.000 0.234 70 R C 1.649 177.974 176.300 0.042 0.000 0.929 70 R CA 0.714 56.844 56.100 0.051 0.000 1.084 70 R CB 0.084 30.422 30.300 0.063 0.000 1.105 70 R HN 1.392 nan 8.270 nan 0.000 0.515 71 G N 0.793 109.615 108.800 0.037 0.000 2.484 71 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.225 71 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.225 71 G C -0.159 174.769 174.900 0.047 0.000 1.250 71 G CA -0.287 44.836 45.100 0.037 0.000 0.926 71 G HN 0.280 nan 8.290 nan 0.000 0.581 72 T N -2.289 112.298 114.554 0.055 0.000 2.888 72 T HA 0.791 5.141 4.350 -0.000 0.000 0.288 72 T C -0.751 174.009 174.700 0.101 0.000 1.063 72 T CA 0.026 62.174 62.100 0.080 0.000 1.010 72 T CB 2.155 71.060 68.868 0.062 0.000 1.214 72 T HN 2.004 nan 8.240 nan 0.000 0.533 73 L N 0.426 121.747 121.223 0.163 0.000 2.410 73 L HA 0.725 5.065 4.340 -0.000 0.000 0.270 73 L C -1.016 175.970 176.870 0.192 0.000 0.983 73 L CA -0.160 54.786 54.840 0.176 0.000 0.822 73 L CB 2.402 44.578 42.059 0.194 0.000 1.285 73 L HN 0.914 nan 8.230 nan 0.000 0.409 74 T N 4.871 119.492 114.554 0.112 0.000 2.809 74 T HA 0.591 4.941 4.350 -0.000 0.000 0.296 74 T C -0.843 173.898 174.700 0.069 0.000 1.015 74 T CA -0.381 61.754 62.100 0.059 0.000 0.954 74 T CB 0.947 69.832 68.868 0.028 0.000 0.950 74 T HN 0.566 nan 8.240 nan 0.000 0.450 75 V N 2.457 122.413 119.914 0.071 0.000 2.419 75 V HA 0.707 4.827 4.120 -0.000 0.000 0.287 75 V C -3.294 172.819 176.094 0.030 0.000 1.017 75 V CA -2.739 59.606 62.300 0.076 0.000 0.844 75 V CB 1.497 33.404 31.823 0.140 0.000 1.011 75 V HN 0.460 nan 8.190 nan 0.000 0.429 76 P HA 0.796 nan 4.420 nan 0.000 0.305 76 P C -0.044 177.275 177.300 0.032 0.000 1.378 76 P CA 0.018 63.135 63.100 0.028 0.000 0.926 76 P CB 2.235 33.940 31.700 0.008 0.000 1.051 77 G N 2.345 111.170 108.800 0.042 0.000 2.725 77 G HA2 0.612 4.571 3.960 -0.000 0.000 0.288 77 G HA3 0.612 4.571 3.960 -0.000 0.000 0.288 77 G C -3.027 171.893 174.900 0.034 0.000 1.399 77 G CA -1.874 43.248 45.100 0.036 0.000 0.859 77 G HN 0.173 nan 8.290 nan 0.000 0.479 78 P HA 0.120 nan 4.420 nan 0.000 0.256 78 P C -0.565 176.747 177.300 0.020 0.000 1.173 78 P CA 0.500 63.613 63.100 0.021 0.000 0.768 78 P CB 0.440 32.151 31.700 0.017 0.000 0.758 79 E N 1.992 122.201 120.200 0.016 0.000 2.174 79 E HA 0.411 4.761 4.350 -0.000 0.000 0.282 79 E C 0.016 176.612 176.600 -0.006 0.000 0.992 79 E CA -0.197 56.208 56.400 0.008 0.000 0.803 79 E CB 1.582 31.285 29.700 0.006 0.000 1.090 79 E HN 0.450 nan 8.360 nan 0.000 0.396 80 S N 1.930 117.624 115.700 -0.010 0.000 2.570 80 S HA 0.278 4.748 4.470 -0.000 0.000 0.270 80 S C 0.448 175.029 174.600 -0.032 0.000 1.149 80 S CA -0.723 57.463 58.200 -0.023 0.000 0.837 80 S CB 1.633 64.824 63.200 -0.015 0.000 1.124 80 S HN 0.250 nan 8.310 nan 0.000 0.465 81 E N 0.913 121.080 120.200 -0.055 0.000 2.208 81 E HA -0.012 4.337 4.350 -0.000 0.000 0.193 81 E C -0.427 176.131 176.600 -0.071 0.000 0.988 81 E CA 0.803 57.151 56.400 -0.086 0.000 0.828 81 E CB -0.482 29.142 29.700 -0.127 0.000 0.763 81 E HN 0.796 nan 8.360 nan 0.000 0.478 82 D N 0.674 121.051 120.400 -0.039 0.000 2.689 82 D HA -0.202 4.438 4.640 -0.000 0.000 0.237 82 D C -0.185 176.109 176.300 -0.011 0.000 1.148 82 D CA 0.821 54.816 54.000 -0.008 0.000 0.656 82 D CB -0.894 39.919 40.800 0.021 0.000 1.050 82 D HN 0.210 nan 8.370 nan 0.000 0.426 83 R N -0.613 119.857 120.500 -0.050 0.000 2.736 83 R HA 0.255 4.595 4.340 -0.000 0.000 0.250 83 R C -2.761 173.488 176.300 -0.086 0.000 1.098 83 R CA -1.142 54.906 56.100 -0.086 0.000 0.978 83 R CB 1.592 31.742 30.300 -0.250 0.000 1.263 83 R HN -0.166 nan 8.270 nan 0.000 0.460 84 P HA 0.269 nan 4.420 nan 0.000 0.276 84 P C -0.596 176.650 177.300 -0.090 0.000 1.235 84 P CA -0.440 62.628 63.100 -0.054 0.000 0.772 84 P CB 0.561 32.252 31.700 -0.016 0.000 0.871 85 I N 2.378 122.893 120.570 -0.091 0.000 2.337 85 I HA 0.221 4.391 4.170 -0.000 0.000 0.285 85 I C 0.688 176.765 176.117 -0.066 0.000 1.041 85 I CA -1.312 59.926 61.300 -0.104 0.000 1.199 85 I CB 0.356 38.285 38.000 -0.119 0.000 1.370 85 I HN 0.380 nan 8.210 nan 0.000 0.470 86 A N 8.598 131.387 122.820 -0.052 0.000 3.051 86 A HA 0.428 4.748 4.320 -0.000 0.000 0.275 86 A C 0.123 177.692 177.584 -0.025 0.000 1.900 86 A CA 0.330 52.348 52.037 -0.031 0.000 1.496 86 A CB -0.587 18.399 19.000 -0.024 0.000 1.013 86 A HN 0.680 nan 8.150 nan 0.000 0.611 87 L N 0.128 121.341 121.223 -0.017 0.000 2.415 87 L HA 0.841 5.180 4.340 -0.000 0.000 0.256 87 L C -0.077 176.812 176.870 0.031 0.000 1.010 87 L CA -0.777 54.072 54.840 0.015 0.000 0.826 87 L CB 2.348 44.422 42.059 0.026 0.000 1.405 87 L HN 0.439 nan 8.230 nan 0.000 0.410 88 A N 1.136 123.998 122.820 0.070 0.000 2.486 88 A HA 0.661 4.981 4.320 -0.000 0.000 0.300 88 A C -0.831 176.837 177.584 0.139 0.000 1.048 88 A CA -0.673 51.410 52.037 0.078 0.000 0.696 88 A CB 1.792 20.815 19.000 0.038 0.000 1.278 88 A HN 0.730 nan 8.150 nan 0.000 0.405 89 R N 0.343 120.943 120.500 0.167 0.000 2.698 89 R HA 0.179 4.519 4.340 -0.000 0.000 0.266 89 R C 0.999 177.312 176.300 0.021 0.000 1.026 89 R CA 1.143 57.336 56.100 0.154 0.000 1.102 89 R CB 0.372 30.750 30.300 0.130 0.000 0.978 89 R HN 0.882 nan 8.270 nan 0.000 0.436 90 T N -1.968 112.550 114.554 -0.060 0.000 3.044 90 T HA 0.388 4.738 4.350 -0.000 0.000 0.260 90 T C 0.272 174.881 174.700 -0.151 0.000 1.019 90 T CA -0.040 62.008 62.100 -0.088 0.000 0.921 90 T CB 0.682 69.495 68.868 -0.092 0.000 1.053 90 T HN 0.553 nan 8.240 nan 0.000 0.533 91 A N 0.987 123.723 122.820 -0.141 0.000 2.483 91 A HA 0.753 5.073 4.320 -0.000 0.000 0.286 91 A C 0.431 177.972 177.584 -0.072 0.000 1.207 91 A CA -0.287 51.622 52.037 -0.214 0.000 0.764 91 A CB 1.260 19.996 19.000 -0.441 0.000 1.341 91 A HN 0.737 nan 8.150 nan 0.000 0.428 92 V N -1.150 118.727 119.914 -0.063 0.000 3.249 92 V HA 0.519 4.639 4.120 -0.000 0.000 0.338 92 V C 0.044 176.167 176.094 0.048 0.000 1.363 92 V CA 0.646 62.944 62.300 -0.003 0.000 1.205 92 V CB -1.668 30.144 31.823 -0.018 0.000 1.164 92 V HN 1.298 nan 8.190 nan 0.000 0.458 93 S N -2.096 113.671 115.700 0.112 0.000 2.615 93 S HA 0.508 4.977 4.470 -0.000 0.000 0.269 93 S C -0.836 173.883 174.600 0.200 0.000 1.161 93 S CA -0.815 57.474 58.200 0.148 0.000 0.817 93 S CB 1.477 64.773 63.200 0.160 0.000 1.131 93 S HN 0.208 nan 8.310 nan 0.000 0.467 94 E N 0.153 120.422 120.200 0.115 0.000 2.467 94 E HA 0.369 4.719 4.350 -0.000 0.000 0.264 94 E C 1.239 177.827 176.600 -0.019 0.000 1.020 94 E CA 1.827 58.265 56.400 0.064 0.000 0.945 94 E CB 0.540 30.248 29.700 0.015 0.000 0.942 94 E HN 1.408 nan 8.360 nan 0.000 0.449 95 G N 2.265 111.030 108.800 -0.057 0.000 2.184 95 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.206 95 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.206 95 G C -0.068 174.572 174.900 -0.433 0.000 0.995 95 G CA -0.336 44.612 45.100 -0.253 0.000 0.651 95 G HN 0.352 nan 8.290 nan 0.000 0.511 96 F N 1.216 121.103 119.950 -0.105 0.000 2.450 96 F HA 0.650 5.177 4.527 -0.000 0.000 0.328 96 F C -1.543 174.042 175.800 -0.358 0.000 1.068 96 F CA -2.305 55.589 58.000 -0.177 0.000 1.007 96 F CB 1.183 40.087 39.000 -0.161 0.000 1.251 96 F HN -0.157 nan 8.300 nan 0.000 0.492 97 P HA 0.122 nan 4.420 nan 0.000 0.273 97 P C -1.295 175.794 177.300 -0.352 0.000 1.250 97 P CA -0.106 62.909 63.100 -0.141 0.000 0.793 97 P CB 0.437 32.137 31.700 -0.000 0.000 1.011 98 H N -0.402 118.700 119.070 0.052 0.000 2.860 98 H HA 0.457 5.013 4.556 -0.000 0.000 0.312 98 H C -0.305 175.040 175.328 0.027 0.000 0.995 98 H CA -0.713 55.355 56.048 0.034 0.000 1.311 98 H CB 1.318 31.091 29.762 0.020 0.000 1.478 98 H HN 0.450 nan 8.280 nan 0.000 0.508 99 A N 5.438 128.310 122.820 0.086 0.000 2.477 99 A HA 0.294 4.614 4.320 -0.000 0.000 0.246 99 A C -2.242 175.370 177.584 0.046 0.000 1.078 99 A CA -1.181 50.889 52.037 0.055 0.000 0.770 99 A CB -0.115 18.900 19.000 0.026 0.000 1.011 99 A HN 0.351 nan 8.150 nan 0.000 0.494 100 P HA 0.091 nan 4.420 nan 0.000 0.268 100 P C 0.943 178.232 177.300 -0.019 0.000 1.204 100 P CA 0.355 63.446 63.100 -0.015 0.000 0.768 100 P CB 0.659 32.314 31.700 -0.075 0.000 0.842 101 T N -0.327 114.215 114.554 -0.019 0.000 3.081 101 T HA 0.285 4.635 4.350 -0.000 0.000 0.255 101 T C 0.966 175.652 174.700 -0.023 0.000 1.113 101 T CA 0.602 62.693 62.100 -0.015 0.000 1.082 101 T CB -0.130 68.733 68.868 -0.008 0.000 0.939 101 T HN 0.444 nan 8.240 nan 0.000 0.506 102 G N 0.453 109.230 108.800 -0.038 0.000 3.253 102 G HA2 0.445 4.404 3.960 -0.000 0.000 0.175 102 G HA3 0.445 4.404 3.960 -0.000 0.000 0.175 102 G C -1.672 173.183 174.900 -0.075 0.000 1.098 102 G CA -0.455 44.620 45.100 -0.041 0.000 0.790 102 G HN 0.174 nan 8.290 nan 0.000 0.648 103 D N 1.325 121.680 120.400 -0.074 0.000 2.365 103 D HA 0.330 4.970 4.640 -0.000 0.000 0.237 103 D C -1.092 175.105 176.300 -0.171 0.000 1.190 103 D CA -2.160 51.769 54.000 -0.119 0.000 0.867 103 D CB 1.820 42.583 40.800 -0.062 0.000 1.050 103 D HN -0.050 nan 8.370 nan 0.000 0.491 104 P HA -0.143 nan 4.420 nan 0.000 0.220 104 P C 1.690 178.834 177.300 -0.260 0.000 1.148 104 P CA 0.771 63.638 63.100 -0.389 0.000 0.803 104 P CB 0.252 31.438 31.700 -0.856 0.000 0.782 105 M N 0.051 119.485 119.600 -0.277 0.000 2.067 105 M HA -0.127 4.353 4.480 -0.000 0.000 0.260 105 M C 2.164 178.524 176.300 0.099 0.000 1.069 105 M CA 1.864 57.094 55.300 -0.116 0.000 1.117 105 M CB -1.279 31.196 32.600 -0.209 0.000 1.334 105 M HN -0.057 nan 8.290 nan 0.000 0.407 106 K N 0.171 120.623 120.400 0.088 0.000 2.147 106 K HA -0.152 4.168 4.320 -0.000 0.000 0.205 106 K C 1.192 177.873 176.600 0.134 0.000 1.049 106 K CA 1.176 57.539 56.287 0.128 0.000 0.936 106 K CB 0.030 32.572 32.500 0.069 0.000 0.722 106 K HN 0.223 nan 8.250 nan 0.000 0.446 107 D N -0.956 119.495 120.400 0.086 0.000 2.350 107 D HA 0.078 4.718 4.640 -0.000 0.000 0.213 107 D C 0.302 176.684 176.300 0.137 0.000 1.031 107 D CA 0.571 54.624 54.000 0.089 0.000 0.861 107 D CB 0.591 41.395 40.800 0.006 0.000 0.926 107 D HN 0.282 nan 8.370 nan 0.000 0.520 108 G N 1.227 110.153 108.800 0.210 0.000 2.333 108 G HA2 -0.171 3.788 3.960 -0.000 0.000 0.296 108 G HA3 -0.171 3.788 3.960 -0.000 0.000 0.296 108 G C 0.359 175.252 174.900 -0.012 0.000 1.059 108 G CA 0.643 45.890 45.100 0.245 0.000 1.050 108 G HN 0.407 nan 8.290 nan 0.000 0.508 109 V N -2.709 117.212 119.914 0.012 0.000 3.046 109 V HA 1.030 5.150 4.120 -0.000 0.000 0.316 109 V C 1.368 177.519 176.094 0.094 0.000 1.104 109 V CA 0.187 62.483 62.300 -0.006 0.000 1.006 109 V CB 1.449 33.257 31.823 -0.026 0.000 1.058 109 V HN 2.359 nan 8.190 nan 0.000 0.440 110 G N 2.070 110.928 108.800 0.096 0.000 2.552 110 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.265 110 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.265 110 G C -1.242 173.725 174.900 0.111 0.000 1.234 110 G CA 0.190 45.383 45.100 0.156 0.000 0.944 110 G HN 0.978 nan 8.290 nan 0.000 0.568 111 P HA 0.160 nan 4.420 nan 0.000 0.239 111 P C 1.137 178.485 177.300 0.080 0.000 1.184 111 P CA 1.849 64.961 63.100 0.020 0.000 0.760 111 P CB -0.190 31.448 31.700 -0.104 0.000 0.884 112 A N -0.808 122.126 122.820 0.190 0.000 2.307 112 A HA 0.190 4.510 4.320 -0.000 0.000 0.218 112 A C 1.195 178.890 177.584 0.185 0.000 1.228 112 A CA -0.012 52.127 52.037 0.170 0.000 0.857 112 A CB -0.583 18.520 19.000 0.172 0.000 0.897 112 A HN 0.093 nan 8.150 nan 0.000 0.495 113 S N 1.207 116.978 115.700 0.119 0.000 2.573 113 S HA 0.306 4.776 4.470 -0.000 0.000 0.277 113 S C -0.148 174.550 174.600 0.163 0.000 1.346 113 S CA 0.080 58.306 58.200 0.045 0.000 1.034 113 S CB 0.100 63.287 63.200 -0.022 0.000 0.879 113 S HN 0.627 nan 8.310 nan 0.000 0.528 114 W N 0.753 122.071 121.300 0.029 0.000 2.975 114 W HA 0.714 5.373 4.660 -0.000 0.000 0.342 114 W C -1.786 174.742 176.519 0.015 0.000 1.168 114 W CA -1.076 56.284 57.345 0.025 0.000 1.141 114 W CB 0.138 29.615 29.460 0.028 0.000 1.445 114 W HN 0.227 nan 8.180 nan 0.000 0.560 115 V N 2.105 122.186 119.914 0.279 0.000 2.532 115 V HA 0.477 4.597 4.120 -0.000 0.000 0.295 115 V C 0.657 176.976 176.094 0.375 0.000 1.041 115 V CA -0.767 61.620 62.300 0.144 0.000 0.926 115 V CB 1.256 33.134 31.823 0.092 0.000 0.992 115 V HN 0.711 nan 8.190 nan 0.000 0.457 116 A N 5.306 128.274 122.820 0.247 0.000 3.048 116 A HA 0.269 4.589 4.320 -0.000 0.000 0.264 116 A C 0.824 178.519 177.584 0.185 0.000 1.796 116 A CA -0.112 52.128 52.037 0.339 0.000 1.445 116 A CB -0.751 18.386 19.000 0.228 0.000 1.074 116 A HN 0.834 nan 8.150 nan 0.000 0.621 117 R N 0.208 120.813 120.500 0.175 0.000 2.747 117 R HA 0.235 4.575 4.340 -0.000 0.000 0.278 117 R C 0.759 177.108 176.300 0.082 0.000 1.153 117 R CA -0.589 55.574 56.100 0.104 0.000 1.206 117 R CB 0.453 30.808 30.300 0.091 0.000 1.161 117 R HN 0.663 nan 8.270 nan 0.000 0.589 118 R N 1.157 121.691 120.500 0.057 0.000 2.491 118 R HA -0.071 4.269 4.340 -0.000 0.000 0.283 118 R C -0.541 175.779 176.300 0.032 0.000 1.072 118 R CA -0.036 56.090 56.100 0.044 0.000 1.048 118 R CB 0.448 30.770 30.300 0.037 0.000 0.983 118 R HN 0.447 nan 8.270 nan 0.000 0.450 119 D N 5.176 125.591 120.400 0.024 0.000 2.994 119 D HA 0.206 4.846 4.640 -0.000 0.000 0.240 119 D C -0.791 175.513 176.300 0.006 0.000 1.195 119 D CA 0.070 54.073 54.000 0.005 0.000 0.957 119 D CB -0.339 40.459 40.800 -0.004 0.000 1.105 119 D HN 0.354 nan 8.370 nan 0.000 0.477 120 L N 0.620 121.851 121.223 0.013 0.000 2.359 120 L HA 0.585 4.925 4.340 -0.000 0.000 0.256 120 L C -2.393 174.489 176.870 0.021 0.000 1.026 120 L CA -2.267 52.583 54.840 0.015 0.000 0.828 120 L CB 2.566 44.637 42.059 0.019 0.000 1.406 120 L HN -0.110 nan 8.230 nan 0.000 0.413 121 P HA 0.149 nan 4.420 nan 0.000 0.281 121 P C -1.176 176.146 177.300 0.037 0.000 1.249 121 P CA -0.515 62.608 63.100 0.038 0.000 0.810 121 P CB 0.746 32.473 31.700 0.045 0.000 1.008 122 E N 1.758 121.988 120.200 0.049 0.000 2.384 122 E HA 0.148 4.498 4.350 -0.000 0.000 0.266 122 E C -0.786 175.836 176.600 0.038 0.000 1.012 122 E CA -0.205 56.223 56.400 0.047 0.000 0.901 122 E CB 0.087 29.821 29.700 0.056 0.000 0.967 122 E HN 0.342 nan 8.360 nan 0.000 0.435 123 L N 4.043 125.284 121.223 0.030 0.000 2.325 123 L HA 0.288 4.628 4.340 -0.000 0.000 0.278 123 L C 0.267 177.154 176.870 0.028 0.000 1.023 123 L CA -1.167 53.663 54.840 -0.015 0.000 0.811 123 L CB 1.297 43.282 42.059 -0.124 0.000 1.249 123 L HN 0.718 nan 8.230 nan 0.000 0.431 124 D N 1.241 121.661 120.400 0.033 0.000 2.414 124 D HA 0.059 4.699 4.640 -0.000 0.000 0.259 124 D C 1.231 177.629 176.300 0.162 0.000 1.269 124 D CA -0.202 53.859 54.000 0.101 0.000 1.028 124 D CB 0.595 41.466 40.800 0.119 0.000 1.093 124 D HN 0.553 nan 8.370 nan 0.000 0.545 125 G N -1.833 107.104 108.800 0.229 0.000 2.509 125 G HA2 -0.209 3.750 3.960 -0.000 0.000 0.218 125 G HA3 -0.209 3.750 3.960 -0.000 0.000 0.218 125 G C 0.860 175.876 174.900 0.194 0.000 1.124 125 G CA 0.634 45.876 45.100 0.237 0.000 0.776 125 G HN 0.558 nan 8.290 nan 0.000 0.547 126 H N -0.921 118.197 119.070 0.080 0.000 2.551 126 H HA 0.353 4.909 4.556 -0.000 0.000 0.271 126 H C 1.962 177.146 175.328 -0.240 0.000 0.984 126 H CA 0.043 56.092 56.048 0.002 0.000 1.164 126 H CB 0.500 30.294 29.762 0.053 0.000 1.437 126 H HN 0.321 nan 8.280 nan 0.000 0.550 127 G N 0.350 108.952 108.800 -0.330 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 -0.260 174.361 174.900 -0.464 0.000 0.981 127 G CA -0.188 44.432 45.100 -0.801 0.000 0.665 127 G HN 0.427 nan 8.290 nan 0.000 0.528 128 H N 0.537 119.543 119.070 -0.105 0.000 2.487 128 H HA 0.323 4.879 4.556 -0.000 0.000 0.333 128 H C 0.673 175.962 175.328 -0.065 0.000 1.114 128 H CA -0.877 55.131 56.048 -0.067 0.000 1.310 128 H CB 0.708 30.449 29.762 -0.035 0.000 1.462 128 H HN 0.137 nan 8.280 nan 0.000 0.516 129 N N 2.316 121.064 118.700 0.081 0.000 2.236 129 N HA -0.129 4.611 4.740 -0.000 0.000 0.274 129 N C 1.402 176.927 175.510 0.024 0.000 1.339 129 N CA 0.390 53.459 53.050 0.032 0.000 0.845 129 N CB 0.663 39.157 38.487 0.012 0.000 1.091 129 N HN 0.619 nan 8.380 nan 0.000 0.489 130 K N 2.641 123.061 120.400 0.034 0.000 2.063 130 K HA -0.033 4.287 4.320 -0.000 0.000 0.208 130 K C 0.141 176.747 176.600 0.011 0.000 1.048 130 K CA 1.000 57.306 56.287 0.031 0.000 0.928 130 K CB 0.154 32.684 32.500 0.050 0.000 0.713 130 K HN 0.539 nan 8.250 nan 0.000 0.442 131 I N 1.616 122.216 120.570 0.050 0.000 2.354 131 I HA 0.228 4.397 4.170 -0.000 0.000 0.292 131 I C -0.634 175.482 176.117 -0.001 0.000 0.989 131 I CA -0.681 60.670 61.300 0.085 0.000 1.188 131 I CB 1.825 39.983 38.000 0.263 0.000 1.342 131 I HN -0.012 nan 8.210 nan 0.000 0.457 132 K N 7.060 127.361 120.400 -0.165 0.000 2.435 132 K HA 0.535 4.855 4.320 -0.000 0.000 0.251 132 K C -2.667 173.500 176.600 -0.721 0.000 0.954 132 K CA -1.708 54.321 56.287 -0.430 0.000 0.820 132 K CB 2.590 34.877 32.500 -0.355 0.000 1.292 132 K HN 0.224 nan 8.250 nan 0.000 0.436 133 P HA 0.020 nan 4.420 nan 0.000 0.271 133 P C 0.233 177.223 177.300 -0.517 0.000 1.218 133 P CA 0.005 62.383 63.100 -1.203 0.000 0.780 133 P CB 0.740 31.702 31.700 -1.229 0.000 0.901 134 M N 1.800 121.222 119.600 -0.297 0.000 2.213 134 M HA -0.187 4.292 4.480 -0.000 0.000 0.263 134 M C 1.773 178.013 176.300 -0.100 0.000 1.062 134 M CA 1.878 57.091 55.300 -0.144 0.000 1.105 134 M CB -0.325 32.256 32.600 -0.031 0.000 1.385 134 M HN 0.368 nan 8.290 nan 0.000 0.417 135 K N -0.051 120.278 120.400 -0.117 0.000 2.049 135 K HA -0.243 4.076 4.320 -0.000 0.000 0.219 135 K C 1.681 178.223 176.600 -0.097 0.000 1.056 135 K CA 2.096 58.330 56.287 -0.088 0.000 0.946 135 K CB -0.407 32.032 32.500 -0.102 0.000 0.723 135 K HN 0.406 nan 8.250 nan 0.000 0.453 136 A N 0.444 123.166 122.820 -0.163 0.000 2.208 136 A HA 0.218 4.538 4.320 -0.000 0.000 0.209 136 A C 0.965 178.473 177.584 -0.127 0.000 1.161 136 A CA 0.513 52.461 52.037 -0.148 0.000 0.782 136 A CB 0.072 18.956 19.000 -0.195 0.000 0.816 136 A HN 0.295 nan 8.150 nan 0.000 0.477 137 A N 0.958 123.702 122.820 -0.127 0.000 2.671 137 A HA 0.582 4.902 4.320 -0.000 0.000 0.306 137 A C 0.785 178.448 177.584 0.133 0.000 1.473 137 A CA 0.162 52.152 52.037 -0.078 0.000 1.155 137 A CB -1.101 17.739 19.000 -0.267 0.000 1.123 137 A HN 1.138 nan 8.150 nan 0.000 0.545 138 A N 2.058 124.936 122.820 0.096 0.000 2.573 138 A HA 0.420 4.740 4.320 -0.000 0.000 0.250 138 A C 1.682 179.361 177.584 0.159 0.000 1.049 138 A CA 0.832 52.924 52.037 0.093 0.000 0.767 138 A CB -0.643 18.374 19.000 0.028 0.000 0.965 138 A HN 2.562 nan 8.150 nan 0.000 0.514 139 G N 1.272 110.133 108.800 0.101 0.000 2.155 139 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.257 139 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.257 139 G C -0.075 174.845 174.900 0.034 0.000 0.983 139 G CA 0.519 45.646 45.100 0.046 0.000 0.676 139 G HN 0.706 nan 8.290 nan 0.000 0.528 140 F N 2.640 122.630 119.950 0.068 0.000 2.410 140 F HA 0.626 5.153 4.527 -0.000 0.000 0.349 140 F C 1.022 176.863 175.800 0.069 0.000 1.117 140 F CA -0.310 57.692 58.000 0.004 0.000 1.104 140 F CB 0.996 39.965 39.000 -0.053 0.000 1.122 140 F HN 0.366 nan 8.300 nan 0.000 0.483 141 H N 1.029 120.171 119.070 0.119 0.000 2.946 141 H HA 0.517 5.073 4.556 -0.000 0.000 0.365 141 H C -1.133 174.244 175.328 0.082 0.000 1.197 141 H CA -1.266 54.828 56.048 0.076 0.000 1.131 141 H CB 0.577 30.352 29.762 0.022 0.000 1.849 141 H HN 0.239 nan 8.280 nan 0.000 0.555 142 V N 2.196 122.184 119.914 0.124 0.000 2.599 142 V HA -0.014 4.106 4.120 -0.000 0.000 0.300 142 V C 1.293 177.445 176.094 0.097 0.000 1.034 142 V CA 1.052 63.395 62.300 0.072 0.000 1.115 142 V CB 0.988 32.861 31.823 0.083 0.000 0.934 142 V HN 0.958 nan 8.190 nan 0.000 0.485 143 S N 2.218 117.938 115.700 0.033 0.000 2.578 143 S HA 0.673 5.143 4.470 -0.000 0.000 0.228 143 S C 0.268 174.897 174.600 0.049 0.000 1.022 143 S CA 0.296 58.533 58.200 0.061 0.000 0.967 143 S CB 0.674 63.866 63.200 -0.014 0.000 0.914 143 S HN 1.406 nan 8.310 nan 0.000 0.515 144 A N -0.170 122.672 122.820 0.037 0.000 2.590 144 A HA 0.732 5.052 4.320 -0.000 0.000 0.294 144 A C 0.220 177.822 177.584 0.029 0.000 1.046 144 A CA -0.129 51.926 52.037 0.031 0.000 0.684 144 A CB 0.343 19.356 19.000 0.022 0.000 1.279 144 A HN 1.820 nan 8.150 nan 0.000 0.415 145 G N 0.261 109.077 108.800 0.027 0.000 2.795 145 G HA2 0.329 4.289 3.960 -0.000 0.000 0.664 145 G HA3 0.329 4.289 3.960 -0.000 0.000 0.664 145 G C -0.344 174.574 174.900 0.031 0.000 1.381 145 G CA 0.057 45.173 45.100 0.026 0.000 0.853 145 G HN 1.939 nan 8.290 nan 0.000 0.545 146 K N 0.375 120.793 120.400 0.030 0.000 2.379 146 K HA 0.331 4.651 4.320 -0.000 0.000 0.284 146 K C 0.573 177.196 176.600 0.038 0.000 1.044 146 K CA -0.212 56.094 56.287 0.032 0.000 0.974 146 K CB 0.491 33.009 32.500 0.030 0.000 0.962 146 K HN 0.683 nan 8.250 nan 0.000 0.474 147 N N 6.304 125.029 118.700 0.041 0.000 2.405 147 N HA 0.090 4.830 4.740 -0.000 0.000 0.260 147 N C -1.854 173.684 175.510 0.047 0.000 1.152 147 N CA -1.989 51.090 53.050 0.048 0.000 0.948 147 N CB 0.904 39.422 38.487 0.051 0.000 1.111 147 N HN 0.486 nan 8.380 nan 0.000 0.485 148 P HA -0.000 nan 4.420 nan 0.000 0.233 148 P C 0.365 177.698 177.300 0.054 0.000 1.167 148 P CA 0.432 63.564 63.100 0.054 0.000 0.770 148 P CB 0.368 32.105 31.700 0.062 0.000 0.837 149 I N 0.475 121.080 120.570 0.057 0.000 2.587 149 I HA 0.124 4.294 4.170 -0.000 0.000 0.284 149 I C 1.650 177.794 176.117 0.044 0.000 1.134 149 I CA 1.238 62.572 61.300 0.057 0.000 1.410 149 I CB -0.229 37.807 38.000 0.061 0.000 1.392 149 I HN 0.164 nan 8.210 nan 0.000 0.545 150 G N 5.323 114.146 108.800 0.039 0.000 2.254 150 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.225 150 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.225 150 G C 0.228 175.143 174.900 0.024 0.000 1.003 150 G CA -0.644 44.472 45.100 0.028 0.000 0.622 150 G HN 0.440 nan 8.290 nan 0.000 0.507 151 L N 3.425 124.665 121.223 0.029 0.000 2.416 151 L HA 0.323 4.663 4.340 -0.000 0.000 0.272 151 L C -1.381 175.500 176.870 0.017 0.000 1.161 151 L CA -1.615 53.240 54.840 0.026 0.000 0.845 151 L CB 0.554 42.635 42.059 0.035 0.000 1.119 151 L HN 0.074 nan 8.230 nan 0.000 0.464 152 P HA 0.062 nan 4.420 nan 0.000 0.271 152 P C -0.718 176.578 177.300 -0.007 0.000 1.216 152 P CA -0.181 62.913 63.100 -0.010 0.000 0.776 152 P CB 1.180 32.874 31.700 -0.010 0.000 0.881 153 V N 4.702 124.588 119.914 -0.046 0.000 2.427 153 V HA 0.397 4.516 4.120 -0.000 0.000 0.286 153 V C 0.788 176.813 176.094 -0.116 0.000 1.034 153 V CA -0.441 61.827 62.300 -0.054 0.000 0.893 153 V CB 1.072 32.855 31.823 -0.066 0.000 0.982 153 V HN 0.539 nan 8.190 nan 0.000 0.452 154 R N 2.516 122.997 120.500 -0.031 0.000 2.562 154 R HA 0.694 5.034 4.340 -0.000 0.000 0.298 154 R C 0.099 176.369 176.300 -0.049 0.000 0.961 154 R CA -0.323 55.772 56.100 -0.009 0.000 0.881 154 R CB 1.918 32.306 30.300 0.147 0.000 1.159 154 R HN 0.880 nan 8.270 nan 0.000 0.450 155 G N 0.456 109.258 108.800 0.002 0.000 2.531 155 G HA2 0.198 4.158 3.960 -0.000 0.000 0.313 155 G HA3 0.198 4.158 3.960 -0.000 0.000 0.313 155 G C 0.967 175.867 174.900 0.001 0.000 1.238 155 G CA -0.475 44.670 45.100 0.075 0.000 0.994 155 G HN 0.955 nan 8.290 nan 0.000 0.493 156 C N -0.681 118.624 119.300 0.007 0.000 2.422 156 C HA -0.002 4.458 4.460 -0.000 0.000 0.286 156 C C 1.596 176.658 174.990 0.119 0.000 1.412 156 C CA 0.812 59.880 59.018 0.083 0.000 1.786 156 C CB -0.886 26.890 27.740 0.060 0.000 1.835 156 C HN 0.656 nan 8.230 nan 0.000 0.533 157 D N 1.274 121.734 120.400 0.099 0.000 2.323 157 D HA 0.008 4.648 4.640 -0.000 0.000 0.239 157 D C 1.079 177.431 176.300 0.087 0.000 1.129 157 D CA -0.092 53.959 54.000 0.085 0.000 0.865 157 D CB -0.854 39.990 40.800 0.073 0.000 0.913 157 D HN 0.709 nan 8.370 nan 0.000 0.517 158 L N -1.364 119.934 121.223 0.126 0.000 3.976 158 L HA -0.263 4.076 4.340 -0.000 0.000 0.418 158 L C -0.128 176.785 176.870 0.071 0.000 1.177 158 L CA 0.646 55.557 54.840 0.119 0.000 0.968 158 L CB -1.875 40.234 42.059 0.085 0.000 1.933 158 L HN 0.116 nan 8.230 nan 0.000 0.976 159 E N 0.480 120.713 120.200 0.056 0.000 2.195 159 E HA 0.552 4.902 4.350 -0.000 0.000 0.271 159 E C -0.011 176.575 176.600 -0.024 0.000 0.923 159 E CA -0.773 55.637 56.400 0.018 0.000 0.790 159 E CB 1.199 30.910 29.700 0.018 0.000 1.155 159 E HN 0.067 nan 8.360 nan 0.000 0.402 160 I N 3.491 124.033 120.570 -0.047 0.000 2.505 160 I HA 0.076 4.246 4.170 -0.000 0.000 0.287 160 I C 0.990 176.995 176.117 -0.187 0.000 1.104 160 I CA 0.391 61.632 61.300 -0.099 0.000 1.387 160 I CB 0.172 38.131 38.000 -0.068 0.000 1.404 160 I HN 0.672 nan 8.210 nan 0.000 0.528 161 A N 5.028 127.626 122.820 -0.370 0.000 2.147 161 A HA 0.557 4.877 4.320 -0.000 0.000 0.211 161 A C 1.078 178.370 177.584 -0.487 0.000 1.160 161 A CA 0.860 52.517 52.037 -0.634 0.000 0.781 161 A CB 0.090 18.059 19.000 -1.719 0.000 0.842 161 A HN 0.871 nan 8.150 nan 0.000 0.475 162 G N -0.545 108.058 108.800 -0.328 0.000 2.336 162 G HA2 0.411 4.371 3.960 -0.000 0.000 0.286 162 G HA3 0.411 4.371 3.960 -0.000 0.000 0.286 162 G C -1.490 173.342 174.900 -0.113 0.000 1.269 162 G CA -0.265 44.722 45.100 -0.188 0.000 0.873 162 G HN 0.596 nan 8.290 nan 0.000 0.494 163 K N -0.610 119.753 120.400 -0.063 0.000 2.371 163 K HA 0.762 5.082 4.320 -0.000 0.000 0.251 163 K C -0.807 175.795 176.600 0.003 0.000 0.934 163 K CA -0.891 55.382 56.287 -0.025 0.000 0.798 163 K CB 2.804 35.296 32.500 -0.013 0.000 1.204 163 K HN 0.378 nan 8.250 nan 0.000 0.427 164 V N 2.935 122.862 119.914 0.022 0.000 2.508 164 V HA 0.020 4.140 4.120 -0.000 0.000 0.281 164 V C 1.022 177.148 176.094 0.054 0.000 1.041 164 V CA -0.291 62.038 62.300 0.048 0.000 1.016 164 V CB 0.946 32.805 31.823 0.060 0.000 0.984 164 V HN 0.801 nan 8.190 nan 0.000 0.478 165 V N -0.477 119.481 119.914 0.073 0.000 3.604 165 V HA 0.540 4.660 4.120 -0.000 0.000 0.277 165 V C 0.163 176.319 176.094 0.104 0.000 1.399 165 V CA 0.282 62.627 62.300 0.076 0.000 1.034 165 V CB 0.565 32.428 31.823 0.068 0.000 0.824 165 V HN 0.799 nan 8.190 nan 0.000 0.439 166 D N -0.688 119.800 120.400 0.146 0.000 2.728 166 D HA 0.434 5.074 4.640 -0.000 0.000 0.249 166 D C -1.488 174.955 176.300 0.238 0.000 1.225 166 D CA -0.416 53.686 54.000 0.170 0.000 0.748 166 D CB 2.188 43.100 40.800 0.187 0.000 1.326 166 D HN 0.152 nan 8.370 nan 0.000 0.426 167 I N 1.066 121.756 120.570 0.200 0.000 2.385 167 I HA 0.357 4.527 4.170 -0.000 0.000 0.294 167 I C -0.415 175.878 176.117 0.293 0.000 0.988 167 I CA -0.684 60.755 61.300 0.232 0.000 1.265 167 I CB 1.121 39.199 38.000 0.131 0.000 1.388 167 I HN 0.151 nan 8.210 nan 0.000 0.480 168 W N 6.464 127.811 121.300 0.078 0.000 2.349 168 W HA 0.525 5.185 4.660 -0.000 0.000 0.309 168 W C -0.271 176.276 176.519 0.046 0.000 1.083 168 W CA -0.684 56.708 57.345 0.079 0.000 1.224 168 W CB 1.395 30.960 29.460 0.176 0.000 1.256 168 W HN 0.178 nan 8.180 nan 0.000 0.461 169 V N 0.681 120.626 119.914 0.052 0.000 2.815 169 V HA 0.517 4.637 4.120 -0.000 0.000 0.314 169 V C -0.465 175.558 176.094 -0.119 0.000 1.064 169 V CA -1.008 61.247 62.300 -0.074 0.000 0.952 169 V CB 2.112 33.777 31.823 -0.263 0.000 1.020 169 V HN 0.440 nan 8.190 nan 0.000 0.439 170 D N 2.952 123.295 120.400 -0.097 0.000 2.339 170 D HA 0.264 4.903 4.640 -0.000 0.000 0.241 170 D C 1.052 177.257 176.300 -0.158 0.000 1.183 170 D CA -0.372 53.581 54.000 -0.077 0.000 0.859 170 D CB 1.327 42.117 40.800 -0.017 0.000 1.067 170 D HN 0.450 nan 8.370 nan 0.000 0.484 171 I N 6.255 126.705 120.570 -0.200 0.000 2.090 171 I HA -0.140 4.030 4.170 -0.000 0.000 0.236 171 I C -0.613 175.539 176.117 0.059 0.000 1.064 171 I CA 0.742 61.921 61.300 -0.201 0.000 1.324 171 I CB -2.611 35.296 38.000 -0.156 0.000 1.044 171 I HN 0.411 nan 8.210 nan 0.000 0.399 172 P HA -0.217 nan 4.420 nan 0.000 0.216 172 P C 1.525 178.873 177.300 0.081 0.000 1.157 172 P CA 1.742 64.889 63.100 0.078 0.000 0.880 172 P CB -0.052 31.691 31.700 0.071 0.000 0.791 173 E N -1.197 119.040 120.200 0.061 0.000 2.474 173 E HA -0.018 4.332 4.350 -0.000 0.000 0.194 173 E C -0.174 176.468 176.600 0.071 0.000 1.041 173 E CA -0.050 56.383 56.400 0.055 0.000 0.874 173 E CB 0.028 29.748 29.700 0.033 0.000 0.914 173 E HN 0.136 nan 8.360 nan 0.000 0.498 174 Q N 0.322 120.188 119.800 0.109 0.000 2.449 174 Q HA -0.203 4.137 4.340 -0.000 0.000 0.351 174 Q C -0.689 175.370 176.000 0.097 0.000 1.456 174 Q CA 0.823 56.737 55.803 0.186 0.000 0.951 174 Q CB -1.443 27.409 28.738 0.190 0.000 1.153 174 Q HN 0.347 nan 8.270 nan 0.000 0.341 175 M N -0.092 119.537 119.600 0.047 0.000 2.365 175 M HA 0.578 5.058 4.480 -0.000 0.000 0.287 175 M C -1.263 175.038 176.300 0.001 0.000 1.154 175 M CA -0.268 55.044 55.300 0.019 0.000 0.941 175 M CB 2.033 34.636 32.600 0.006 0.000 1.704 175 M HN 0.324 nan 8.290 nan 0.000 0.479 176 A N 3.912 126.736 122.820 0.006 0.000 2.488 176 A HA 0.404 4.724 4.320 -0.000 0.000 0.249 176 A C 0.360 177.923 177.584 -0.035 0.000 1.083 176 A CA 0.077 52.120 52.037 0.010 0.000 0.768 176 A CB 0.311 19.323 19.000 0.020 0.000 1.017 176 A HN 1.044 nan 8.150 nan 0.000 0.496 177 R N 0.739 121.221 120.500 -0.031 0.000 2.350 177 R HA 0.280 4.620 4.340 -0.000 0.000 0.199 177 R C -0.848 175.108 176.300 -0.574 0.000 0.876 177 R CA 0.582 56.538 56.100 -0.239 0.000 1.062 177 R CB 0.422 30.633 30.300 -0.147 0.000 1.263 177 R HN 0.704 nan 8.270 nan 0.000 0.641 178 F N 0.045 120.043 119.950 0.079 0.000 2.650 178 F HA 0.476 5.003 4.527 -0.000 0.000 0.320 178 F C -0.552 175.285 175.800 0.062 0.000 1.091 178 F CA -0.975 57.034 58.000 0.016 0.000 0.962 178 F CB 1.324 40.249 39.000 -0.126 0.000 1.363 178 F HN -0.315 nan 8.300 nan 0.000 0.482 179 L N 1.510 122.874 121.223 0.235 0.000 2.298 179 L HA 0.402 4.742 4.340 -0.000 0.000 0.284 179 L C -0.311 176.619 176.870 0.100 0.000 1.013 179 L CA -0.517 54.426 54.840 0.172 0.000 0.824 179 L CB 1.616 43.750 42.059 0.126 0.000 1.221 179 L HN 0.665 nan 8.230 nan 0.000 0.418 180 E N 3.111 123.377 120.200 0.111 0.000 2.223 180 E HA 0.351 4.701 4.350 -0.000 0.000 0.282 180 E C -1.287 175.347 176.600 0.056 0.000 1.046 180 E CA -0.469 55.940 56.400 0.014 0.000 0.857 180 E CB 1.283 31.080 29.700 0.162 0.000 1.055 180 E HN 0.309 nan 8.360 nan 0.000 0.409 181 V N 4.633 124.561 119.914 0.023 0.000 2.555 181 V HA 0.235 4.355 4.120 -0.000 0.000 0.302 181 V C -0.200 175.904 176.094 0.015 0.000 1.038 181 V CA -0.738 61.584 62.300 0.037 0.000 0.887 181 V CB 1.653 33.519 31.823 0.072 0.000 0.991 181 V HN 0.741 nan 8.190 nan 0.000 0.434 182 E N 4.148 124.350 120.200 0.004 0.000 2.134 182 E HA 0.533 4.882 4.350 -0.000 0.000 0.278 182 E C -0.937 175.646 176.600 -0.029 0.000 0.959 182 E CA -0.468 55.928 56.400 -0.006 0.000 0.783 182 E CB 1.004 30.705 29.700 0.001 0.000 1.095 182 E HN 0.574 nan 8.360 nan 0.000 0.399 183 L N 3.678 124.885 121.223 -0.027 0.000 2.488 183 L HA 0.265 4.605 4.340 -0.000 0.000 0.249 183 L C 1.544 178.393 176.870 -0.036 0.000 1.151 183 L CA -0.681 54.134 54.840 -0.042 0.000 0.806 183 L CB 0.244 42.294 42.059 -0.015 0.000 1.261 183 L HN 0.521 nan 8.230 nan 0.000 0.484 184 K N 0.895 121.272 120.400 -0.039 0.000 2.152 184 K HA -0.203 4.117 4.320 -0.000 0.000 0.206 184 K C 1.381 177.969 176.600 -0.019 0.000 1.048 184 K CA 1.788 58.057 56.287 -0.030 0.000 0.933 184 K CB -0.178 32.306 32.500 -0.027 0.000 0.721 184 K HN 0.752 nan 8.250 nan 0.000 0.447 185 D N -2.159 118.232 120.400 -0.016 0.000 2.349 185 D HA 0.048 4.688 4.640 -0.000 0.000 0.224 185 D C 1.163 177.455 176.300 -0.012 0.000 1.029 185 D CA 0.911 54.903 54.000 -0.013 0.000 0.879 185 D CB 0.103 40.896 40.800 -0.012 0.000 0.906 185 D HN 0.324 nan 8.370 nan 0.000 0.528 186 G N 0.085 108.877 108.800 -0.013 0.000 2.232 186 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.226 186 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.226 186 G C 0.531 175.426 174.900 -0.008 0.000 0.996 186 G CA 0.368 45.463 45.100 -0.009 0.000 0.626 186 G HN 0.796 nan 8.290 nan 0.000 0.509 187 S N 0.270 115.962 115.700 -0.013 0.000 2.606 187 S HA 0.623 5.093 4.470 -0.000 0.000 0.257 187 S C 0.326 174.915 174.600 -0.018 0.000 1.327 187 S CA 0.933 59.122 58.200 -0.018 0.000 0.984 187 S CB 1.405 64.588 63.200 -0.029 0.000 0.941 187 S HN 1.737 nan 8.310 nan 0.000 0.576 188 T N -1.216 113.321 114.554 -0.028 0.000 2.907 188 T HA 0.747 5.096 4.350 -0.000 0.000 0.292 188 T C -0.851 173.800 174.700 -0.083 0.000 1.043 188 T CA -1.173 60.906 62.100 -0.035 0.000 1.003 188 T CB 1.296 70.155 68.868 -0.014 0.000 1.084 188 T HN 0.635 nan 8.240 nan 0.000 0.483 189 R N 1.187 121.637 120.500 -0.083 0.000 2.854 189 R HA 0.577 4.917 4.340 -0.000 0.000 0.271 189 R C -0.777 175.400 176.300 -0.205 0.000 0.996 189 R CA -0.978 55.035 56.100 -0.147 0.000 0.961 189 R CB 1.841 32.094 30.300 -0.078 0.000 1.182 189 R HN 0.686 nan 8.270 nan 0.000 0.479 190 L N 2.464 123.480 121.223 -0.345 0.000 2.289 190 L HA 0.450 4.790 4.340 -0.000 0.000 0.285 190 L C -0.200 176.598 176.870 -0.119 0.000 1.049 190 L CA -0.743 53.855 54.840 -0.403 0.000 0.804 190 L CB 0.740 42.236 42.059 -0.939 0.000 1.195 190 L HN 0.126 nan 8.230 nan 0.000 0.428 191 L N 5.022 126.290 121.223 0.076 0.000 2.333 191 L HA 0.485 4.825 4.340 -0.000 0.000 0.280 191 L C -2.143 174.899 176.870 0.286 0.000 1.004 191 L CA -1.656 53.277 54.840 0.156 0.000 0.820 191 L CB 1.995 44.128 42.059 0.123 0.000 1.247 191 L HN 0.285 nan 8.230 nan 0.000 0.416 192 P HA 0.023 nan 4.420 nan 0.000 0.267 192 P C 0.716 177.960 177.300 -0.093 0.000 1.200 192 P CA -0.434 62.619 63.100 -0.078 0.000 0.772 192 P CB 0.945 32.595 31.700 -0.084 0.000 0.855 193 M N 2.168 121.653 119.600 -0.192 0.000 2.159 193 M HA -0.131 4.349 4.480 -0.000 0.000 0.263 193 M C 1.694 177.959 176.300 -0.059 0.000 1.063 193 M CA 2.054 57.302 55.300 -0.087 0.000 1.110 193 M CB -1.507 31.034 32.600 -0.099 0.000 1.374 193 M HN 0.381 nan 8.290 nan 0.000 0.411 194 Q N -1.102 118.645 119.800 -0.087 0.000 2.437 194 Q HA 0.028 4.368 4.340 -0.000 0.000 0.210 194 Q C 0.998 176.982 176.000 -0.026 0.000 0.972 194 Q CA 0.835 56.606 55.803 -0.054 0.000 0.903 194 Q CB -0.017 28.681 28.738 -0.066 0.000 0.967 194 Q HN 0.368 nan 8.270 nan 0.000 0.486 195 M N 0.233 119.822 119.600 -0.019 0.000 2.589 195 M HA 0.261 4.740 4.480 -0.000 0.000 0.344 195 M C -0.461 175.848 176.300 0.014 0.000 1.168 195 M CA -0.104 55.194 55.300 -0.003 0.000 0.956 195 M CB 0.505 33.102 32.600 -0.006 0.000 1.370 195 M HN -0.048 nan 8.290 nan 0.000 0.518 196 V N -1.766 118.163 119.914 0.025 0.000 2.876 196 V HA 0.647 4.766 4.120 -0.000 0.000 0.312 196 V C -0.805 175.323 176.094 0.057 0.000 1.085 196 V CA -0.967 61.362 62.300 0.048 0.000 0.945 196 V CB 3.048 34.907 31.823 0.060 0.000 1.017 196 V HN 0.284 nan 8.190 nan 0.000 0.428 197 K N 2.955 123.406 120.400 0.086 0.000 2.367 197 K HA 0.657 4.977 4.320 -0.000 0.000 0.263 197 K C -1.188 175.465 176.600 0.088 0.000 1.000 197 K CA -0.571 55.768 56.287 0.087 0.000 0.891 197 K CB 1.785 34.353 32.500 0.112 0.000 1.117 197 K HN 0.770 nan 8.250 nan 0.000 0.443 198 V N 4.711 124.663 119.914 0.063 0.000 2.530 198 V HA 0.166 4.286 4.120 -0.000 0.000 0.282 198 V C 0.029 176.153 176.094 0.050 0.000 1.048 198 V CA -0.205 62.130 62.300 0.058 0.000 0.997 198 V CB 1.124 32.976 31.823 0.048 0.000 0.987 198 V HN 0.814 nan 8.190 nan 0.000 0.477 199 Q N 1.877 121.706 119.800 0.049 0.000 2.528 199 Q HA 0.340 4.679 4.340 -0.000 0.000 0.289 199 Q C 1.016 177.034 176.000 0.030 0.000 1.091 199 Q CA -0.295 55.529 55.803 0.035 0.000 0.797 199 Q CB 1.982 30.739 28.738 0.033 0.000 1.466 199 Q HN 0.796 nan 8.270 nan 0.000 0.436 200 S N 0.300 116.013 115.700 0.021 0.000 2.440 200 S HA -0.164 4.306 4.470 -0.000 0.000 0.238 200 S C 0.857 175.469 174.600 0.020 0.000 1.010 200 S CA 1.810 60.021 58.200 0.019 0.000 0.972 200 S CB -0.237 62.971 63.200 0.014 0.000 0.774 200 S HN 0.797 nan 8.310 nan 0.000 0.501 201 N N 0.742 119.454 118.700 0.021 0.000 2.142 201 N HA 0.131 4.871 4.740 -0.000 0.000 0.233 201 N C -0.137 175.389 175.510 0.027 0.000 1.335 201 N CA -0.423 52.639 53.050 0.021 0.000 0.837 201 N CB 0.330 38.826 38.487 0.014 0.000 1.238 201 N HN 0.759 nan 8.380 nan 0.000 0.501 202 R N -1.426 119.097 120.500 0.037 0.000 2.741 202 R HA 0.583 4.923 4.340 -0.000 0.000 0.274 202 R C -2.041 174.300 176.300 0.068 0.000 1.029 202 R CA -0.782 55.348 56.100 0.051 0.000 0.880 202 R CB 0.647 30.985 30.300 0.063 0.000 1.264 202 R HN -0.195 nan 8.270 nan 0.000 0.465 203 V N 0.957 120.918 119.914 0.079 0.000 2.513 203 V HA 0.380 4.499 4.120 -0.000 0.000 0.299 203 V C -0.939 175.242 176.094 0.144 0.000 1.035 203 V CA -0.705 61.655 62.300 0.099 0.000 0.889 203 V CB 1.240 33.111 31.823 0.081 0.000 0.988 203 V HN 0.745 nan 8.190 nan 0.000 0.440 204 H N 3.001 122.105 119.070 0.056 0.000 2.511 204 H HA 0.659 5.215 4.556 -0.000 0.000 0.328 204 H C -0.956 174.424 175.328 0.087 0.000 1.044 204 H CA -0.418 55.670 56.048 0.067 0.000 1.212 204 H CB 1.718 31.508 29.762 0.047 0.000 1.428 204 H HN 0.412 nan 8.280 nan 0.000 0.483 205 V N 6.540 126.277 119.914 -0.294 0.000 2.275 205 V HA 0.085 4.205 4.120 -0.000 0.000 0.272 205 V C 1.271 177.209 176.094 -0.260 0.000 1.028 205 V CA -0.601 61.618 62.300 -0.135 0.000 0.810 205 V CB 0.876 32.738 31.823 0.065 0.000 1.043 205 V HN 0.929 nan 8.190 nan 0.000 0.453 206 N N 3.865 122.478 118.700 -0.145 0.000 2.331 206 N HA -0.133 4.607 4.740 -0.000 0.000 0.180 206 N C 1.833 177.321 175.510 -0.036 0.000 1.019 206 N CA 1.261 54.284 53.050 -0.046 0.000 0.881 206 N CB 0.360 38.899 38.487 0.087 0.000 0.972 206 N HN 0.736 nan 8.380 nan 0.000 0.435 207 A N 1.265 124.053 122.820 -0.054 0.000 1.902 207 A HA 0.047 4.367 4.320 -0.000 0.000 0.217 207 A C 1.087 178.616 177.584 -0.091 0.000 1.181 207 A CA 0.791 52.786 52.037 -0.069 0.000 0.623 207 A CB -0.183 18.772 19.000 -0.076 0.000 0.818 207 A HN 0.263 nan 8.150 nan 0.000 0.443 208 L N 0.650 121.800 121.223 -0.122 0.000 2.329 208 L HA 0.365 4.705 4.340 -0.000 0.000 0.279 208 L C 0.326 177.205 176.870 0.015 0.000 1.014 208 L CA -0.739 54.014 54.840 -0.144 0.000 0.814 208 L CB 1.933 43.734 42.059 -0.431 0.000 1.257 208 L HN 0.304 nan 8.230 nan 0.000 0.424 209 S N 0.044 115.779 115.700 0.060 0.000 2.585 209 S HA 0.062 4.532 4.470 -0.000 0.000 0.273 209 S C 1.262 176.041 174.600 0.298 0.000 1.339 209 S CA -0.160 58.125 58.200 0.142 0.000 1.028 209 S CB 1.455 64.711 63.200 0.094 0.000 0.906 209 S HN 0.779 nan 8.310 nan 0.000 0.528 210 S N 0.924 116.789 115.700 0.275 0.000 2.387 210 S HA -0.254 4.216 4.470 -0.000 0.000 0.230 210 S C 1.409 176.193 174.600 0.308 0.000 1.035 210 S CA 1.403 59.761 58.200 0.264 0.000 1.014 210 S CB -1.034 62.196 63.200 0.050 0.000 0.836 210 S HN 0.935 nan 8.310 nan 0.000 0.466 211 D N 1.301 121.820 120.400 0.198 0.000 2.378 211 D HA -0.057 4.583 4.640 -0.000 0.000 0.222 211 D C 1.608 178.019 176.300 0.184 0.000 0.980 211 D CA 0.490 54.585 54.000 0.157 0.000 0.907 211 D CB -0.257 40.601 40.800 0.098 0.000 0.899 211 D HN 0.485 nan 8.370 nan 0.000 0.527 212 L N -0.908 120.451 121.223 0.226 0.000 2.585 212 L HA 0.145 4.485 4.340 -0.000 0.000 0.226 212 L C 1.597 178.575 176.870 0.180 0.000 1.113 212 L CA -0.264 54.688 54.840 0.186 0.000 0.876 212 L CB -0.131 41.990 42.059 0.104 0.000 1.072 212 L HN -0.163 nan 8.230 nan 0.000 0.468 213 F N 0.660 120.658 119.950 0.080 0.000 2.146 213 F HA -0.178 4.349 4.527 -0.000 0.000 0.298 213 F C 2.632 178.404 175.800 -0.046 0.000 1.096 213 F CA 1.288 59.303 58.000 0.026 0.000 1.275 213 F CB -0.643 38.359 39.000 0.003 0.000 1.008 213 F HN 0.058 nan 8.300 nan 0.000 0.480 214 A N 0.137 123.047 122.820 0.151 0.000 1.986 214 A HA -0.129 4.191 4.320 -0.000 0.000 0.220 214 A C 2.483 180.025 177.584 -0.069 0.000 1.171 214 A CA 1.811 53.867 52.037 0.031 0.000 0.640 214 A CB -1.560 17.461 19.000 0.035 0.000 0.811 214 A HN 0.411 nan 8.150 nan 0.000 0.451 215 G N -0.693 108.058 108.800 -0.082 0.000 2.650 215 G HA2 0.230 4.190 3.960 -0.000 0.000 0.214 215 G HA3 0.230 4.190 3.960 -0.000 0.000 0.214 215 G C 0.601 175.021 174.900 -0.799 0.000 1.136 215 G CA -0.100 44.873 45.100 -0.212 0.000 0.789 215 G HN 0.486 nan 8.290 nan 0.000 0.536 216 I N 1.957 122.010 120.570 -0.861 0.000 2.741 216 I HA 0.068 4.238 4.170 -0.000 0.000 0.288 216 I C -1.955 173.817 176.117 -0.575 0.000 1.192 216 I CA -1.488 59.231 61.300 -0.969 0.000 1.426 216 I CB 0.699 38.423 38.000 -0.459 0.000 1.367 216 I HN -0.092 nan 8.210 nan 0.000 0.563 217 P HA -0.017 nan 4.420 nan 0.000 0.261 217 P C -0.093 177.029 177.300 -0.297 0.000 1.183 217 P CA 0.083 62.972 63.100 -0.352 0.000 0.761 217 P CB 0.290 31.788 31.700 -0.338 0.000 0.785 218 T N 1.462 115.870 114.554 -0.244 0.000 2.810 218 T HA 0.654 5.004 4.350 -0.000 0.000 0.277 218 T C 0.455 175.029 174.700 -0.210 0.000 0.973 218 T CA -0.801 61.171 62.100 -0.214 0.000 0.949 218 T CB 0.548 69.321 68.868 -0.159 0.000 1.075 218 T HN 0.321 nan 8.240 nan 0.000 0.537 219 I N -1.914 118.543 120.570 -0.188 0.000 2.603 219 I HA 0.547 4.717 4.170 -0.000 0.000 0.300 219 I C 0.915 176.972 176.117 -0.099 0.000 1.017 219 I CA -1.339 59.863 61.300 -0.165 0.000 1.098 219 I CB 2.146 40.025 38.000 -0.203 0.000 1.279 219 I HN 0.562 nan 8.210 nan 0.000 0.437 220 K N 2.156 122.509 120.400 -0.078 0.000 2.026 220 K HA 0.028 4.348 4.320 -0.000 0.000 0.208 220 K C 0.343 176.928 176.600 -0.025 0.000 1.048 220 K CA 1.254 57.510 56.287 -0.050 0.000 0.929 220 K CB 0.035 32.509 32.500 -0.043 0.000 0.713 220 K HN 0.771 nan 8.250 nan 0.000 0.439 221 S N 0.772 116.469 115.700 -0.005 0.000 2.509 221 S HA 0.221 4.691 4.470 -0.000 0.000 0.297 221 S C -2.245 172.394 174.600 0.066 0.000 1.118 221 S CA -1.376 56.838 58.200 0.022 0.000 1.074 221 S CB 1.813 65.029 63.200 0.027 0.000 1.038 221 S HN -0.001 nan 8.310 nan 0.000 0.498 222 P HA 0.054 nan 4.420 nan 0.000 0.236 222 P C 1.026 178.479 177.300 0.256 0.000 1.177 222 P CA 0.613 63.797 63.100 0.140 0.000 0.773 222 P CB -0.099 31.651 31.700 0.084 0.000 0.878 223 T N -3.380 111.258 114.554 0.140 0.000 3.132 223 T HA 0.226 4.576 4.350 -0.000 0.000 0.274 223 T C 0.160 174.831 174.700 -0.048 0.000 1.011 223 T CA -0.380 61.702 62.100 -0.031 0.000 0.899 223 T CB -0.324 68.492 68.868 -0.087 0.000 1.089 223 T HN 0.252 nan 8.240 nan 0.000 0.543 224 E N -0.567 119.751 120.200 0.197 0.000 2.430 224 E HA 0.674 5.024 4.350 -0.000 0.000 0.279 224 E C -2.019 174.765 176.600 0.306 0.000 1.003 224 E CA -1.222 55.313 56.400 0.226 0.000 0.801 224 E CB 2.085 31.834 29.700 0.083 0.000 1.313 224 E HN 0.020 nan 8.360 nan 0.000 0.459 225 V N 1.353 121.415 119.914 0.247 0.000 2.709 225 V HA 0.553 4.673 4.120 -0.000 0.000 0.308 225 V C -0.533 175.576 176.094 0.025 0.000 1.062 225 V CA 0.160 62.483 62.300 0.038 0.000 0.901 225 V CB 2.009 33.741 31.823 -0.152 0.000 1.003 225 V HN 0.948 nan 8.190 nan 0.000 0.425 226 T N 3.913 118.453 114.554 -0.023 0.000 2.918 226 T HA 0.430 4.780 4.350 -0.000 0.000 0.283 226 T C 1.275 175.971 174.700 -0.007 0.000 1.001 226 T CA -0.437 61.659 62.100 -0.008 0.000 1.041 226 T CB 1.316 70.171 68.868 -0.021 0.000 1.028 226 T HN 0.549 nan 8.240 nan 0.000 0.511 227 L N 0.928 122.161 121.223 0.018 0.000 2.013 227 L HA -0.069 4.271 4.340 -0.000 0.000 0.212 227 L C 2.609 179.492 176.870 0.022 0.000 1.073 227 L CA 1.161 56.021 54.840 0.033 0.000 0.753 227 L CB -0.721 41.363 42.059 0.041 0.000 0.890 227 L HN 0.635 nan 8.230 nan 0.000 0.432 228 L N -0.056 121.169 121.223 0.005 0.000 2.043 228 L HA -0.253 4.087 4.340 -0.000 0.000 0.212 228 L C 2.334 179.141 176.870 -0.106 0.000 1.075 228 L CA 1.873 56.701 54.840 -0.019 0.000 0.752 228 L CB -0.449 41.587 42.059 -0.040 0.000 0.891 228 L HN 0.239 nan 8.230 nan 0.000 0.432 229 E N -0.835 119.292 120.200 -0.120 0.000 2.112 229 E HA -0.174 4.176 4.350 -0.000 0.000 0.190 229 E C 2.017 178.521 176.600 -0.160 0.000 0.979 229 E CA 1.069 57.358 56.400 -0.185 0.000 0.814 229 E CB -0.088 29.498 29.700 -0.189 0.000 0.762 229 E HN 0.602 nan 8.360 nan 0.000 0.460 230 E N 0.724 120.876 120.200 -0.081 0.000 2.160 230 E HA -0.212 4.138 4.350 -0.000 0.000 0.195 230 E C 1.331 177.963 176.600 0.053 0.000 0.991 230 E CA 1.140 57.547 56.400 0.012 0.000 0.810 230 E CB -0.017 29.764 29.700 0.136 0.000 0.742 230 E HN 0.188 nan 8.360 nan 0.000 0.466 231 D N 0.264 120.686 120.400 0.037 0.000 2.162 231 D HA -0.049 4.591 4.640 -0.000 0.000 0.203 231 D C 1.675 178.035 176.300 0.101 0.000 0.967 231 D CA 0.830 54.893 54.000 0.105 0.000 0.840 231 D CB 0.238 41.138 40.800 0.166 0.000 0.972 231 D HN -0.027 nan 8.370 nan 0.000 0.482 232 K N -0.080 120.267 120.400 -0.087 0.000 2.057 232 K HA -0.069 4.251 4.320 -0.000 0.000 0.207 232 K C 2.083 178.646 176.600 -0.060 0.000 1.049 232 K CA 0.741 56.886 56.287 -0.237 0.000 0.931 232 K CB 0.003 32.157 32.500 -0.576 0.000 0.714 232 K HN 0.202 nan 8.250 nan 0.000 0.440 233 I N 0.733 121.257 120.570 -0.077 0.000 2.133 233 I HA -0.356 3.813 4.170 -0.000 0.000 0.238 233 I C 2.473 178.644 176.117 0.090 0.000 1.074 233 I CA 1.086 62.365 61.300 -0.036 0.000 1.342 233 I CB -0.311 37.615 38.000 -0.122 0.000 1.053 233 I HN 0.244 nan 8.210 nan 0.000 0.404 234 C N 0.810 120.181 119.300 0.118 0.000 2.413 234 C HA -0.124 4.336 4.460 -0.000 0.000 0.276 234 C C 2.975 178.037 174.990 0.119 0.000 1.236 234 C CA 0.992 60.087 59.018 0.127 0.000 1.735 234 C CB -1.843 25.972 27.740 0.125 0.000 2.031 234 C HN 0.704 nan 8.230 nan 0.000 0.474 235 G N -1.089 107.801 108.800 0.150 0.000 2.491 235 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.218 235 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.218 235 G C 1.416 176.416 174.900 0.167 0.000 1.180 235 G CA 1.294 46.501 45.100 0.178 0.000 0.774 235 G HN 0.592 nan 8.290 nan 0.000 0.562 236 Y N 1.043 121.380 120.300 0.062 0.000 2.128 236 Y HA -0.169 4.381 4.550 -0.000 0.000 0.284 236 Y C 2.910 178.809 175.900 -0.002 0.000 1.154 236 Y CA 1.986 60.104 58.100 0.029 0.000 1.149 236 Y CB -0.202 38.239 38.460 -0.030 0.000 0.976 236 Y HN 0.052 nan 8.280 nan 0.000 0.505 237 V N 0.091 120.087 119.914 0.137 0.000 2.453 237 V HA -0.245 3.875 4.120 -0.000 0.000 0.247 237 V C 2.630 178.696 176.094 -0.047 0.000 1.048 237 V CA 1.467 63.782 62.300 0.026 0.000 1.049 237 V CB -1.519 30.331 31.823 0.045 0.000 0.672 237 V HN 0.547 nan 8.190 nan 0.000 0.457 238 A N 1.023 123.836 122.820 -0.011 0.000 1.883 238 A HA -0.142 4.178 4.320 -0.000 0.000 0.217 238 A C 2.418 179.964 177.584 -0.063 0.000 1.186 238 A CA 2.026 54.046 52.037 -0.027 0.000 0.624 238 A CB -1.325 17.676 19.000 0.001 0.000 0.822 238 A HN 0.539 nan 8.150 nan 0.000 0.444 239 G N -0.832 107.935 108.800 -0.055 0.000 2.479 239 G HA2 0.028 3.988 3.960 -0.000 0.000 0.220 239 G HA3 0.028 3.988 3.960 -0.000 0.000 0.220 239 G C 1.382 176.231 174.900 -0.085 0.000 1.115 239 G CA 1.208 46.287 45.100 -0.036 0.000 0.757 239 G HN 0.742 nan 8.290 nan 0.000 0.560 240 G N 0.811 109.527 108.800 -0.139 0.000 2.443 240 G HA2 -0.093 3.867 3.960 -0.000 0.000 0.219 240 G HA3 -0.093 3.867 3.960 -0.000 0.000 0.219 240 G C 1.736 176.574 174.900 -0.103 0.000 1.131 240 G CA 0.549 45.573 45.100 -0.127 0.000 0.775 240 G HN 0.442 nan 8.290 nan 0.000 0.547 241 L N -0.417 120.738 121.223 -0.113 0.000 2.013 241 L HA -0.117 4.223 4.340 -0.000 0.000 0.212 241 L C 2.894 179.675 176.870 -0.147 0.000 1.073 241 L CA 1.705 56.483 54.840 -0.104 0.000 0.753 241 L CB -0.282 41.722 42.059 -0.091 0.000 0.890 241 L HN 0.278 nan 8.230 nan 0.000 0.432 242 M N -1.936 117.506 119.600 -0.263 0.000 2.193 242 M HA -0.173 4.307 4.480 -0.000 0.000 0.265 242 M C 1.853 177.961 176.300 -0.319 0.000 1.071 242 M CA 1.703 56.763 55.300 -0.400 0.000 1.140 242 M CB 0.125 32.273 32.600 -0.753 0.000 1.369 242 M HN 0.111 nan 8.290 nan 0.000 0.423 243 Y N -0.925 119.333 120.300 -0.070 0.000 2.497 243 Y HA 0.340 4.889 4.550 -0.000 0.000 0.265 243 Y C 2.280 178.140 175.900 -0.067 0.000 1.111 243 Y CA 0.359 58.417 58.100 -0.070 0.000 1.288 243 Y CB -0.776 37.627 38.460 -0.095 0.000 1.082 243 Y HN 0.260 nan 8.280 nan 0.000 0.536 244 A N 0.560 123.412 122.820 0.053 0.000 1.897 244 A HA 0.234 4.554 4.320 -0.000 0.000 0.215 244 A C 1.781 179.382 177.584 0.028 0.000 1.181 244 A CA 0.847 52.900 52.037 0.025 0.000 0.620 244 A CB -0.990 18.006 19.000 -0.006 0.000 0.821 244 A HN 0.233 nan 8.150 nan 0.000 0.443 245 A N 0.000 122.827 122.820 0.011 0.000 2.254 245 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 245 A CA 0.000 52.042 52.037 0.009 0.000 0.836 245 A CB 0.000 18.993 19.000 -0.012 0.000 0.831 245 A HN 0.000 nan 8.150 nan 0.000 0.486