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 1s00_1_H DATA FIRST_RESID 11 DATA SEQUENCE DLASLAIYSF WIFLAGLIYY LQTENMREGY PLENEDGTPA ANQGPFPLPK DATA SEQUENCE PKTFILPHGR GTLTVPGPES EDRPIALART AVSEGFPHAP TGDPMKDGVG DATA SEQUENCE PASWVARRDL PELDGHGHNK IKPMKAAAGF HVSAGKNPIG LPVRGCDLEI DATA SEQUENCE AGKVVDIWVD IPEQMARFLE VELKDGSTRL LPMQMVKVQS NRVHVNALSS DATA SEQUENCE DLFAGIPTIK SPTEVTLLEE DKICGYVAGG LMYAAPKRKS VVAAML 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 0.000 176.312 176.300 0.021 0.000 2.045 11 D CA 0.000 54.007 54.000 0.011 0.000 0.868 11 D CB 0.000 40.808 40.800 0.013 0.000 0.688 12 L N 2.756 123.991 121.223 0.020 0.000 1.989 12 L HA -0.098 4.242 4.340 0.000 0.000 0.211 12 L C 2.585 179.478 176.870 0.039 0.000 1.071 12 L CA 2.430 57.287 54.840 0.027 0.000 0.749 12 L CB -1.851 40.219 42.059 0.018 0.000 0.890 12 L HN 0.732 nan 8.230 nan 0.000 0.431 13 A N -0.512 122.328 122.820 0.032 0.000 1.927 13 A HA -0.254 4.066 4.320 0.000 0.000 0.220 13 A C 2.588 180.213 177.584 0.068 0.000 1.185 13 A CA 2.415 54.475 52.037 0.039 0.000 0.639 13 A CB -0.711 18.306 19.000 0.029 0.000 0.820 13 A HN 0.493 nan 8.150 nan 0.000 0.451 14 S N -0.791 114.950 115.700 0.068 0.000 2.355 14 S HA -0.110 4.360 4.470 0.000 0.000 0.222 14 S C 1.856 176.540 174.600 0.140 0.000 1.031 14 S CA 1.314 59.572 58.200 0.096 0.000 0.993 14 S CB -0.455 62.778 63.200 0.055 0.000 0.859 14 S HN 0.511 nan 8.310 nan 0.000 0.453 15 L N 1.961 123.246 121.223 0.103 0.000 2.079 15 L HA -0.024 4.316 4.340 0.000 0.000 0.210 15 L C 2.240 179.228 176.870 0.197 0.000 1.081 15 L CA 1.745 56.668 54.840 0.139 0.000 0.752 15 L CB -1.019 41.089 42.059 0.081 0.000 0.896 15 L HN 0.243 nan 8.230 nan 0.000 0.433 16 A N -0.455 122.448 122.820 0.139 0.000 1.855 16 A HA -0.194 4.126 4.320 0.000 0.000 0.215 16 A C 2.245 179.933 177.584 0.173 0.000 1.191 16 A CA 1.822 53.933 52.037 0.123 0.000 0.613 16 A CB -0.958 18.079 19.000 0.062 0.000 0.829 16 A HN 0.435 nan 8.150 nan 0.000 0.442 17 I N -1.683 118.996 120.570 0.181 0.000 2.493 17 I HA -0.168 4.002 4.170 0.000 0.000 0.254 17 I C 2.060 178.418 176.117 0.401 0.000 1.160 17 I CA 1.150 62.587 61.300 0.227 0.000 1.445 17 I CB -0.503 37.631 38.000 0.223 0.000 1.086 17 I HN 0.484 nan 8.210 nan 0.000 0.433 18 Y N 0.563 121.016 120.300 0.254 0.000 2.153 18 Y HA -0.184 4.366 4.550 0.000 0.000 0.289 18 Y C 2.645 178.700 175.900 0.258 0.000 1.127 18 Y CA 1.940 60.200 58.100 0.267 0.000 1.131 18 Y CB -0.657 37.899 38.460 0.160 0.000 0.995 18 Y HN 0.154 nan 8.280 nan 0.000 0.505 19 S N 0.590 116.407 115.700 0.195 0.000 2.370 19 S HA -0.232 4.238 4.470 0.000 0.000 0.226 19 S C 1.816 176.463 174.600 0.079 0.000 1.033 19 S CA 1.513 59.763 58.200 0.083 0.000 1.011 19 S CB -1.017 62.264 63.200 0.136 0.000 0.852 19 S HN 0.598 nan 8.310 nan 0.000 0.457 20 F N 1.029 120.983 119.950 0.007 0.000 2.091 20 F HA -0.187 4.340 4.527 0.000 0.000 0.299 20 F C 1.851 177.637 175.800 -0.023 0.000 1.103 20 F CA 1.497 59.480 58.000 -0.028 0.000 1.228 20 F CB -0.524 38.363 39.000 -0.188 0.000 0.984 20 F HN 0.221 nan 8.300 nan 0.000 0.477 21 W N 0.286 121.639 121.300 0.087 0.000 2.363 21 W HA -0.219 4.441 4.660 0.000 0.000 0.296 21 W C 2.299 178.703 176.519 -0.193 0.000 1.212 21 W CA 0.571 57.884 57.345 -0.054 0.000 1.260 21 W CB -0.353 29.121 29.460 0.024 0.000 1.131 21 W HN 0.014 nan 8.180 nan 0.000 0.530 22 I N -0.409 120.152 120.570 -0.014 0.000 2.113 22 I HA -0.316 3.854 4.170 0.000 0.000 0.238 22 I C 2.283 178.350 176.117 -0.084 0.000 1.070 22 I CA 1.523 62.777 61.300 -0.076 0.000 1.332 22 I CB -1.972 35.956 38.000 -0.120 0.000 1.044 22 I HN 0.014 nan 8.210 nan 0.000 0.402 23 F N 1.828 121.637 119.950 -0.235 0.000 2.063 23 F HA -0.306 4.221 4.527 0.000 0.000 0.298 23 F C 2.396 177.997 175.800 -0.332 0.000 1.109 23 F CA 1.828 59.661 58.000 -0.279 0.000 1.212 23 F CB -0.726 38.068 39.000 -0.345 0.000 0.973 23 F HN 0.033 nan 8.300 nan 0.000 0.480 24 L N 0.977 121.725 121.223 -0.792 0.000 2.042 24 L HA -0.091 4.249 4.340 0.000 0.000 0.210 24 L C 2.495 179.152 176.870 -0.355 0.000 1.076 24 L CA 2.172 56.557 54.840 -0.758 0.000 0.749 24 L CB -1.596 40.060 42.059 -0.671 0.000 0.893 24 L HN 0.254 nan 8.230 nan 0.000 0.432 25 A N -0.799 121.928 122.820 -0.155 0.000 1.902 25 A HA -0.060 4.260 4.320 0.000 0.000 0.217 25 A C 2.337 179.905 177.584 -0.025 0.000 1.181 25 A CA 1.538 53.563 52.037 -0.019 0.000 0.623 25 A CB -1.482 17.530 19.000 0.020 0.000 0.818 25 A HN 0.524 nan 8.150 nan 0.000 0.443 26 G N -0.349 108.378 108.800 -0.122 0.000 2.402 26 G HA2 -0.083 3.877 3.960 0.000 0.000 0.216 26 G HA3 -0.083 3.877 3.960 0.000 0.000 0.216 26 G C 1.475 176.348 174.900 -0.045 0.000 1.162 26 G CA 1.102 46.172 45.100 -0.050 0.000 0.777 26 G HN 0.461 nan 8.290 nan 0.000 0.539 27 L N 0.982 121.998 121.223 -0.345 0.000 2.012 27 L HA 0.017 4.357 4.340 0.000 0.000 0.210 27 L C 2.700 179.542 176.870 -0.046 0.000 1.073 27 L CA 1.471 56.133 54.840 -0.297 0.000 0.748 27 L CB -0.466 41.183 42.059 -0.683 0.000 0.891 27 L HN 0.273 nan 8.230 nan 0.000 0.431 28 I N -1.755 118.770 120.570 -0.076 0.000 2.208 28 I HA -0.342 3.828 4.170 0.000 0.000 0.245 28 I C 2.397 178.506 176.117 -0.013 0.000 1.097 28 I CA 1.644 62.923 61.300 -0.035 0.000 1.363 28 I CB -0.570 37.439 38.000 0.015 0.000 1.051 28 I HN 0.354 nan 8.210 nan 0.000 0.413 29 Y N 1.247 121.562 120.300 0.025 0.000 2.070 29 Y HA -0.399 4.151 4.550 0.000 0.000 0.280 29 Y C 2.728 178.637 175.900 0.016 0.000 1.148 29 Y CA 2.038 60.222 58.100 0.139 0.000 1.125 29 Y CB -0.940 37.633 38.460 0.188 0.000 0.975 29 Y HN 0.231 nan 8.280 nan 0.000 0.492 30 Y N 0.351 120.654 120.300 0.006 0.000 2.081 30 Y HA -0.335 4.215 4.550 0.000 0.000 0.280 30 Y C 2.128 177.905 175.900 -0.204 0.000 1.163 30 Y CA 2.264 60.307 58.100 -0.094 0.000 1.135 30 Y CB -0.911 37.534 38.460 -0.026 0.000 0.970 30 Y HN 0.214 nan 8.280 nan 0.000 0.498 31 L N -0.021 120.976 121.223 -0.376 0.000 2.012 31 L HA -0.277 4.063 4.340 0.000 0.000 0.210 31 L C 2.691 179.249 176.870 -0.520 0.000 1.073 31 L CA 1.916 56.462 54.840 -0.490 0.000 0.748 31 L CB -0.821 41.113 42.059 -0.208 0.000 0.891 31 L HN 0.300 nan 8.230 nan 0.000 0.431 32 Q N 0.343 119.803 119.800 -0.568 0.000 2.061 32 Q HA -0.201 4.139 4.340 0.000 0.000 0.204 32 Q C 2.180 177.754 176.000 -0.710 0.000 0.984 32 Q CA 2.840 58.187 55.803 -0.760 0.000 0.846 32 Q CB -0.631 27.258 28.738 -1.415 0.000 0.902 32 Q HN 0.616 nan 8.270 nan 0.000 0.421 33 T N -1.677 112.460 114.554 -0.695 0.000 2.833 33 T HA -0.115 4.235 4.350 0.000 0.000 0.269 33 T C 1.537 175.975 174.700 -0.436 0.000 1.054 33 T CA 1.261 63.049 62.100 -0.521 0.000 1.135 33 T CB -0.279 68.313 68.868 -0.460 0.000 0.869 33 T HN 0.214 nan 8.240 nan 0.000 0.466 34 E N 1.706 121.609 120.200 -0.496 0.000 2.150 34 E HA -0.016 4.334 4.350 0.000 0.000 0.193 34 E C 1.575 177.995 176.600 -0.299 0.000 0.985 34 E CA 0.577 56.733 56.400 -0.407 0.000 0.814 34 E CB -0.334 29.037 29.700 -0.549 0.000 0.752 34 E HN 0.594 nan 8.360 nan 0.000 0.466 35 N N 0.145 118.647 118.700 -0.330 0.000 2.413 35 N HA 0.061 4.801 4.740 0.000 0.000 0.207 35 N C 0.646 175.993 175.510 -0.271 0.000 1.206 35 N CA 0.212 53.113 53.050 -0.248 0.000 0.832 35 N CB 0.219 38.565 38.487 -0.235 0.000 1.037 35 N HN 0.201 nan 8.380 nan 0.000 0.467 36 M N -0.613 118.781 119.600 -0.343 0.000 2.496 36 M HA 0.199 4.679 4.480 0.000 0.000 0.330 36 M C 0.816 176.996 176.300 -0.200 0.000 1.133 36 M CA -0.064 54.954 55.300 -0.470 0.000 0.964 36 M CB 0.609 32.723 32.600 -0.809 0.000 1.401 36 M HN -0.107 nan 8.290 nan 0.000 0.520 37 R N 1.062 121.494 120.500 -0.113 0.000 2.328 37 R HA 0.109 4.449 4.340 0.000 0.000 0.200 37 R C -0.300 176.019 176.300 0.031 0.000 0.983 37 R CA 0.648 56.730 56.100 -0.030 0.000 1.062 37 R CB 0.179 30.473 30.300 -0.010 0.000 0.956 37 R HN 0.355 nan 8.270 nan 0.000 0.479 38 E N -1.083 119.151 120.200 0.056 0.000 2.352 38 E HA 0.223 4.573 4.350 0.000 0.000 0.280 38 E C -0.094 176.606 176.600 0.166 0.000 0.930 38 E CA -0.108 56.344 56.400 0.087 0.000 0.765 38 E CB 2.022 31.754 29.700 0.053 0.000 1.219 38 E HN 0.102 nan 8.360 nan 0.000 0.434 39 G N 1.307 110.176 108.800 0.115 0.000 2.205 39 G HA2 -0.299 3.661 3.960 0.000 0.000 0.261 39 G HA3 -0.299 3.661 3.960 0.000 0.000 0.261 39 G C -0.385 174.524 174.900 0.016 0.000 0.980 39 G CA 0.531 45.669 45.100 0.064 0.000 0.632 39 G HN 0.374 nan 8.290 nan 0.000 0.533 40 Y N 0.753 121.042 120.300 -0.019 0.000 2.528 40 Y HA 0.614 5.164 4.550 0.000 0.000 0.335 40 Y C -1.790 174.105 175.900 -0.009 0.000 1.093 40 Y CA -2.404 55.688 58.100 -0.013 0.000 1.134 40 Y CB 1.121 39.573 38.460 -0.014 0.000 1.253 40 Y HN -0.041 nan 8.280 nan 0.000 0.478 41 P HA 0.152 nan 4.420 nan 0.000 0.272 41 P C -0.738 176.503 177.300 -0.098 0.000 1.230 41 P CA -0.292 62.862 63.100 0.089 0.000 0.788 41 P CB 0.524 32.263 31.700 0.064 0.000 0.949 42 L N 1.186 122.287 121.223 -0.204 0.000 2.464 42 L HA 0.228 4.568 4.340 0.000 0.000 0.264 42 L C 0.929 177.722 176.870 -0.127 0.000 1.199 42 L CA 0.207 54.886 54.840 -0.267 0.000 0.818 42 L CB -0.085 41.811 42.059 -0.272 0.000 1.102 42 L HN 0.415 nan 8.230 nan 0.000 0.473 43 E N 0.736 120.865 120.200 -0.118 0.000 2.359 43 E HA 0.383 4.734 4.350 0.000 0.000 0.266 43 E C -1.193 175.372 176.600 -0.057 0.000 0.920 43 E CA -1.042 55.315 56.400 -0.071 0.000 0.788 43 E CB 1.480 31.141 29.700 -0.066 0.000 1.279 43 E HN 0.464 nan 8.360 nan 0.000 0.438 44 N N 1.258 119.939 118.700 -0.031 0.000 2.513 44 N HA 0.022 4.762 4.740 0.000 0.000 0.274 44 N C 0.563 176.069 175.510 -0.007 0.000 1.189 44 N CA -0.003 53.039 53.050 -0.012 0.000 0.975 44 N CB 0.801 39.290 38.487 0.003 0.000 1.157 44 N HN 0.536 nan 8.380 nan 0.000 0.465 45 E N 0.202 120.415 120.200 0.020 0.000 2.284 45 E HA -0.233 4.117 4.350 0.000 0.000 0.200 45 E C 0.359 176.992 176.600 0.055 0.000 1.008 45 E CA 1.108 57.532 56.400 0.040 0.000 0.829 45 E CB -0.041 29.771 29.700 0.187 0.000 0.744 45 E HN 0.572 nan 8.360 nan 0.000 0.491 46 D N -0.528 119.901 120.400 0.049 0.000 2.319 46 D HA 0.015 4.655 4.640 0.000 0.000 0.230 46 D C 1.198 177.503 176.300 0.009 0.000 1.094 46 D CA 0.619 54.644 54.000 0.042 0.000 0.856 46 D CB 0.160 40.981 40.800 0.035 0.000 0.915 46 D HN 0.193 nan 8.370 nan 0.000 0.517 47 G N 0.324 109.117 108.800 -0.011 0.000 2.162 47 G HA2 -0.268 3.692 3.960 0.000 0.000 0.260 47 G HA3 -0.268 3.692 3.960 0.000 0.000 0.260 47 G C 0.430 175.318 174.900 -0.019 0.000 0.976 47 G CA 0.690 45.775 45.100 -0.025 0.000 0.655 47 G HN 0.735 nan 8.290 nan 0.000 0.533 48 T N -1.564 112.983 114.554 -0.012 0.000 2.944 48 T HA 0.658 5.008 4.350 0.000 0.000 0.284 48 T C -2.796 171.896 174.700 -0.013 0.000 1.010 48 T CA -2.021 60.074 62.100 -0.009 0.000 1.025 48 T CB 2.448 71.315 68.868 -0.002 0.000 1.079 48 T HN -0.017 nan 8.240 nan 0.000 0.516 49 P HA 0.261 nan 4.420 nan 0.000 0.260 49 P C -0.470 176.825 177.300 -0.009 0.000 1.185 49 P CA 0.031 63.126 63.100 -0.009 0.000 0.763 49 P CB -0.087 31.613 31.700 0.001 0.000 0.776 50 A N 4.313 127.123 122.820 -0.018 0.000 2.425 50 A HA 0.429 4.750 4.320 0.000 0.000 0.249 50 A C 1.675 179.257 177.584 -0.002 0.000 1.084 50 A CA 0.327 52.356 52.037 -0.014 0.000 0.781 50 A CB 0.002 18.984 19.000 -0.031 0.000 1.019 50 A HN 0.582 nan 8.150 nan 0.000 0.490 51 A N 2.400 125.221 122.820 0.002 0.000 1.859 51 A HA -0.142 4.178 4.320 0.000 0.000 0.217 51 A C 1.379 178.970 177.584 0.011 0.000 1.198 51 A CA 1.731 53.773 52.037 0.007 0.000 0.629 51 A CB -0.552 18.452 19.000 0.007 0.000 0.830 51 A HN 0.843 nan 8.150 nan 0.000 0.446 52 N N 0.100 118.807 118.700 0.011 0.000 2.444 52 N HA 0.140 4.881 4.740 0.000 0.000 0.271 52 N C -0.025 175.504 175.510 0.031 0.000 1.069 52 N CA -0.095 52.967 53.050 0.020 0.000 0.965 52 N CB 1.111 39.608 38.487 0.018 0.000 1.092 52 N HN 0.279 nan 8.380 nan 0.000 0.476 53 Q N 2.125 121.957 119.800 0.054 0.000 2.281 53 Q HA 0.258 4.598 4.340 0.000 0.000 0.215 53 Q C 0.570 176.665 176.000 0.160 0.000 0.867 53 Q CA -0.022 55.842 55.803 0.101 0.000 0.940 53 Q CB 0.446 29.248 28.738 0.106 0.000 1.111 53 Q HN 0.918 nan 8.270 nan 0.000 0.513 54 G N 1.939 110.802 108.800 0.106 0.000 2.661 54 G HA2 -0.164 3.796 3.960 0.000 0.000 0.685 54 G HA3 -0.164 3.796 3.960 0.000 0.000 0.685 54 G C -2.008 172.908 174.900 0.027 0.000 1.298 54 G CA -0.232 44.933 45.100 0.109 0.000 0.855 54 G HN 0.052 nan 8.290 nan 0.000 0.560 55 P HA 0.162 nan 4.420 nan 0.000 0.224 55 P C 0.454 177.541 177.300 -0.354 0.000 1.157 55 P CA 0.802 63.724 63.100 -0.297 0.000 0.799 55 P CB 0.102 31.496 31.700 -0.510 0.000 0.809 56 F N 3.073 123.041 119.950 0.029 0.000 2.394 56 F HA 0.407 4.934 4.527 0.000 0.000 0.340 56 F C -1.717 174.042 175.800 -0.069 0.000 1.105 56 F CA -2.743 55.219 58.000 -0.062 0.000 1.124 56 F CB 0.253 39.104 39.000 -0.248 0.000 1.145 56 F HN -0.096 nan 8.300 nan 0.000 0.505 57 P HA 0.280 nan 4.420 nan 0.000 0.290 57 P C -0.628 176.665 177.300 -0.011 0.000 1.275 57 P CA -0.515 62.618 63.100 0.056 0.000 0.841 57 P CB 1.554 33.305 31.700 0.085 0.000 1.042 58 L N 3.722 124.937 121.223 -0.013 0.000 2.573 58 L HA 0.038 4.378 4.340 0.000 0.000 0.290 58 L C -1.259 175.581 176.870 -0.050 0.000 1.247 58 L CA -0.903 53.906 54.840 -0.052 0.000 0.876 58 L CB -0.405 41.652 42.059 -0.004 0.000 1.123 58 L HN 0.331 nan 8.230 nan 0.000 0.505 59 P HA 0.081 nan 4.420 nan 0.000 0.276 59 P C -0.934 176.345 177.300 -0.036 0.000 1.261 59 P CA -0.715 62.345 63.100 -0.067 0.000 0.800 59 P CB 0.773 32.404 31.700 -0.115 0.000 1.066 60 K N 1.683 122.071 120.400 -0.020 0.000 2.436 60 K HA 0.132 4.453 4.320 0.000 0.000 0.275 60 K C -1.825 174.755 176.600 -0.035 0.000 0.999 60 K CA -1.235 55.043 56.287 -0.015 0.000 0.980 60 K CB -0.254 32.243 32.500 -0.005 0.000 0.919 60 K HN 0.343 nan 8.250 nan 0.000 0.484 61 P HA 0.037 nan 4.420 nan 0.000 0.272 61 P C -1.562 175.690 177.300 -0.080 0.000 1.223 61 P CA -0.007 63.065 63.100 -0.047 0.000 0.784 61 P CB 0.733 32.416 31.700 -0.029 0.000 0.923 62 K N -0.026 120.296 120.400 -0.130 0.000 2.385 62 K HA 0.677 4.997 4.320 0.000 0.000 0.248 62 K C -1.070 175.372 176.600 -0.262 0.000 0.955 62 K CA -0.756 55.399 56.287 -0.221 0.000 0.816 62 K CB 1.472 33.772 32.500 -0.334 0.000 1.250 62 K HN 0.189 nan 8.250 nan 0.000 0.434 63 T N 2.223 116.618 114.554 -0.266 0.000 2.792 63 T HA 0.430 4.780 4.350 0.000 0.000 0.280 63 T C -1.250 173.310 174.700 -0.234 0.000 0.990 63 T CA -0.498 61.494 62.100 -0.181 0.000 0.960 63 T CB 0.195 69.021 68.868 -0.070 0.000 0.939 63 T HN 0.346 nan 8.240 nan 0.000 0.439 64 F N 2.887 122.835 119.950 -0.004 0.000 2.391 64 F HA 0.468 4.995 4.527 0.000 0.000 0.359 64 F C 0.613 176.408 175.800 -0.008 0.000 1.122 64 F CA -1.188 56.807 58.000 -0.007 0.000 1.120 64 F CB 0.523 39.519 39.000 -0.007 0.000 1.142 64 F HN 0.395 nan 8.300 nan 0.000 0.483 65 I N 5.548 126.217 120.570 0.165 0.000 2.347 65 I HA 0.058 4.228 4.170 0.000 0.000 0.294 65 I C -0.252 175.910 176.117 0.074 0.000 1.090 65 I CA -0.385 60.967 61.300 0.087 0.000 1.314 65 I CB 0.159 38.185 38.000 0.043 0.000 1.423 65 I HN 0.237 nan 8.210 nan 0.000 0.503 66 L N 8.754 130.013 121.223 0.060 0.000 2.461 66 L HA 0.202 4.542 4.340 0.000 0.000 0.272 66 L C -1.922 174.933 176.870 -0.025 0.000 1.197 66 L CA -1.238 53.615 54.840 0.021 0.000 0.836 66 L CB -0.320 41.756 42.059 0.028 0.000 1.105 66 L HN 0.268 nan 8.230 nan 0.000 0.477 67 P HA 0.088 nan 4.420 nan 0.000 0.268 67 P C -0.444 176.733 177.300 -0.204 0.000 1.204 67 P CA 0.196 63.141 63.100 -0.258 0.000 0.768 67 P CB 0.215 31.736 31.700 -0.298 0.000 0.842 68 H N 1.763 120.832 119.070 -0.003 0.000 2.882 68 H HA -0.150 4.406 4.556 0.000 0.000 0.314 68 H C 1.231 176.559 175.328 -0.001 0.000 1.270 68 H CA 0.817 56.861 56.048 -0.007 0.000 1.165 68 H CB -2.176 27.577 29.762 -0.015 0.000 1.436 68 H HN 0.915 nan 8.280 nan 0.000 0.431 69 G N 0.335 109.171 108.800 0.061 0.000 2.352 69 G HA2 -0.457 3.503 3.960 0.000 0.000 0.295 69 G HA3 -0.457 3.503 3.960 0.000 0.000 0.295 69 G C 1.347 176.279 174.900 0.052 0.000 0.991 69 G CA 1.193 46.321 45.100 0.048 0.000 0.796 69 G HN 0.523 nan 8.290 nan 0.000 0.511 70 R N -0.126 120.412 120.500 0.065 0.000 2.341 70 R HA 0.372 4.712 4.340 0.000 0.000 0.213 70 R C 1.919 178.244 176.300 0.042 0.000 1.082 70 R CA 1.852 57.985 56.100 0.056 0.000 1.017 70 R CB -0.283 30.056 30.300 0.064 0.000 0.860 70 R HN 1.603 nan 8.270 nan 0.000 0.473 71 G N -1.999 106.825 108.800 0.039 0.000 2.306 71 G HA2 -0.091 3.869 3.960 0.000 0.000 0.262 71 G HA3 -0.091 3.869 3.960 0.000 0.000 0.262 71 G C -0.971 173.957 174.900 0.047 0.000 1.263 71 G CA -0.481 44.642 45.100 0.039 0.000 1.088 71 G HN 0.281 nan 8.290 nan 0.000 0.489 72 T N -1.989 112.597 114.554 0.054 0.000 2.903 72 T HA 0.728 5.078 4.350 0.000 0.000 0.299 72 T C -0.840 173.916 174.700 0.093 0.000 1.093 72 T CA -0.694 61.452 62.100 0.076 0.000 1.002 72 T CB 2.124 71.027 68.868 0.058 0.000 1.127 72 T HN 1.513 nan 8.240 nan 0.000 0.488 73 L N 2.051 123.366 121.223 0.154 0.000 2.349 73 L HA 0.599 4.939 4.340 0.000 0.000 0.278 73 L C -1.044 175.941 176.870 0.192 0.000 0.996 73 L CA -0.420 54.526 54.840 0.175 0.000 0.825 73 L CB 1.833 44.018 42.059 0.209 0.000 1.243 73 L HN 0.960 nan 8.230 nan 0.000 0.412 74 T N 4.748 119.369 114.554 0.111 0.000 2.772 74 T HA 0.554 4.904 4.350 0.000 0.000 0.288 74 T C -0.447 174.291 174.700 0.064 0.000 0.994 74 T CA -0.364 61.772 62.100 0.059 0.000 0.951 74 T CB 1.401 70.285 68.868 0.027 0.000 0.933 74 T HN 0.469 nan 8.240 nan 0.000 0.447 75 V N 2.397 122.341 119.914 0.050 0.000 2.841 75 V HA 0.805 4.925 4.120 0.000 0.000 0.310 75 V C -2.860 173.235 176.094 0.001 0.000 1.090 75 V CA -3.020 59.312 62.300 0.052 0.000 0.930 75 V CB 2.106 34.001 31.823 0.119 0.000 1.014 75 V HN 0.520 nan 8.190 nan 0.000 0.425 76 P HA 0.585 nan 4.420 nan 0.000 0.274 76 P C -0.042 177.273 177.300 0.026 0.000 1.231 76 P CA 0.425 63.538 63.100 0.021 0.000 0.790 76 P CB 1.846 33.554 31.700 0.015 0.000 0.951 77 G N 1.188 110.009 108.800 0.036 0.000 2.749 77 G HA2 0.585 4.546 3.960 0.000 0.000 0.300 77 G HA3 0.585 4.546 3.960 0.000 0.000 0.300 77 G C -3.030 171.889 174.900 0.032 0.000 1.352 77 G CA -1.084 44.035 45.100 0.031 0.000 0.789 77 G HN 0.280 nan 8.290 nan 0.000 0.509 78 P HA 0.332 nan 4.420 nan 0.000 0.271 78 P C -0.447 176.864 177.300 0.019 0.000 1.216 78 P CA -0.257 62.855 63.100 0.021 0.000 0.771 78 P CB 0.990 32.700 31.700 0.017 0.000 0.864 79 E N 1.932 122.139 120.200 0.012 0.000 2.606 79 E HA -0.051 4.300 4.350 0.000 0.000 0.248 79 E C 0.796 177.398 176.600 0.003 0.000 1.005 79 E CA 0.504 56.907 56.400 0.005 0.000 0.946 79 E CB 0.092 29.785 29.700 -0.010 0.000 0.928 79 E HN 0.392 nan 8.360 nan 0.000 0.494 80 S N 2.891 118.596 115.700 0.008 0.000 2.447 80 S HA -0.167 4.303 4.470 0.000 0.000 0.233 80 S C 0.786 175.387 174.600 0.002 0.000 1.006 80 S CA 0.630 58.838 58.200 0.012 0.000 0.957 80 S CB -0.139 63.075 63.200 0.023 0.000 0.773 80 S HN 0.635 nan 8.310 nan 0.000 0.507 81 E N 1.929 122.118 120.200 -0.018 0.000 2.180 81 E HA 0.155 4.505 4.350 0.000 0.000 0.283 81 E C -0.569 176.004 176.600 -0.045 0.000 1.061 81 E CA 0.031 56.404 56.400 -0.045 0.000 0.861 81 E CB 0.450 30.105 29.700 -0.076 0.000 1.056 81 E HN 0.574 nan 8.360 nan 0.000 0.407 82 D N 3.045 123.421 120.400 -0.039 0.000 2.516 82 D HA 0.010 4.650 4.640 0.000 0.000 0.241 82 D C 0.110 176.388 176.300 -0.035 0.000 1.246 82 D CA -0.382 53.599 54.000 -0.031 0.000 0.808 82 D CB -0.033 40.761 40.800 -0.010 0.000 1.147 82 D HN 0.370 nan 8.370 nan 0.000 0.527 83 R N 0.757 121.226 120.500 -0.052 0.000 2.863 83 R HA 0.480 4.820 4.340 0.000 0.000 0.273 83 R C -2.217 174.042 176.300 -0.068 0.000 1.057 83 R CA -1.082 54.989 56.100 -0.048 0.000 1.191 83 R CB -1.122 29.136 30.300 -0.071 0.000 1.104 83 R HN -0.148 nan 8.270 nan 0.000 0.519 84 P HA 0.172 nan 4.420 nan 0.000 0.281 84 P C -0.827 176.431 177.300 -0.070 0.000 1.252 84 P CA -0.197 62.878 63.100 -0.042 0.000 0.778 84 P CB 0.588 32.281 31.700 -0.013 0.000 0.895 85 I N 2.487 123.017 120.570 -0.068 0.000 2.328 85 I HA 0.231 4.401 4.170 0.000 0.000 0.287 85 I C 0.791 176.884 176.117 -0.040 0.000 1.012 85 I CA -1.081 60.171 61.300 -0.079 0.000 1.195 85 I CB 0.705 38.650 38.000 -0.092 0.000 1.350 85 I HN 0.373 nan 8.210 nan 0.000 0.464 86 A N 8.517 131.316 122.820 -0.035 0.000 3.004 86 A HA 0.425 4.745 4.320 0.000 0.000 0.252 86 A C 0.172 177.753 177.584 -0.006 0.000 1.802 86 A CA 0.176 52.202 52.037 -0.017 0.000 1.424 86 A CB -0.690 18.299 19.000 -0.019 0.000 1.005 86 A HN 0.655 nan 8.150 nan 0.000 0.631 87 L N -0.150 121.083 121.223 0.016 0.000 2.388 87 L HA 0.787 5.127 4.340 0.000 0.000 0.264 87 L C 0.031 176.953 176.870 0.087 0.000 0.998 87 L CA -0.725 54.150 54.840 0.058 0.000 0.817 87 L CB 2.258 44.370 42.059 0.089 0.000 1.338 87 L HN 0.305 nan 8.230 nan 0.000 0.414 88 A N 1.908 124.773 122.820 0.075 0.000 2.365 88 A HA 0.710 5.030 4.320 0.000 0.000 0.318 88 A C -0.608 176.937 177.584 -0.064 0.000 1.091 88 A CA -0.714 51.340 52.037 0.029 0.000 0.763 88 A CB 1.265 20.262 19.000 -0.004 0.000 1.248 88 A HN 0.763 nan 8.150 nan 0.000 0.442 89 R N 0.524 120.915 120.500 -0.181 0.000 2.623 89 R HA 0.199 4.539 4.340 0.000 0.000 0.271 89 R C 0.428 176.577 176.300 -0.252 0.000 1.043 89 R CA 0.478 56.302 56.100 -0.459 0.000 1.083 89 R CB 0.434 30.542 30.300 -0.321 0.000 0.974 89 R HN 0.712 nan 8.270 nan 0.000 0.436 90 T N -0.118 114.289 114.554 -0.245 0.000 3.044 90 T HA 0.351 4.701 4.350 0.000 0.000 0.260 90 T C -0.620 173.974 174.700 -0.177 0.000 1.019 90 T CA 0.240 62.260 62.100 -0.135 0.000 0.921 90 T CB 0.335 69.173 68.868 -0.050 0.000 1.053 90 T HN 0.711 nan 8.240 nan 0.000 0.533 91 A N -0.513 122.184 122.820 -0.205 0.000 2.594 91 A HA 0.601 4.921 4.320 0.000 0.000 0.296 91 A C 0.733 178.217 177.584 -0.167 0.000 1.061 91 A CA -0.490 51.385 52.037 -0.269 0.000 0.689 91 A CB 0.604 19.262 19.000 -0.569 0.000 1.280 91 A HN -0.024 nan 8.150 nan 0.000 0.406 92 V N 1.192 121.018 119.914 -0.147 0.000 2.427 92 V HA -0.078 4.042 4.120 0.000 0.000 0.248 92 V C 1.636 177.708 176.094 -0.037 0.000 1.051 92 V CA 2.239 64.491 62.300 -0.080 0.000 1.048 92 V CB -0.673 31.108 31.823 -0.071 0.000 0.666 92 V HN 1.041 nan 8.190 nan 0.000 0.456 93 S N 0.191 115.870 115.700 -0.036 0.000 2.584 93 S HA 0.235 4.705 4.470 0.000 0.000 0.273 93 S C -0.038 174.652 174.600 0.150 0.000 1.311 93 S CA -0.731 57.501 58.200 0.052 0.000 1.034 93 S CB 0.910 64.155 63.200 0.075 0.000 0.939 93 S HN 0.396 nan 8.310 nan 0.000 0.513 94 E N 0.587 120.872 120.200 0.141 0.000 2.408 94 E HA 0.352 4.702 4.350 0.000 0.000 0.259 94 E C 1.215 177.938 176.600 0.206 0.000 1.110 94 E CA 0.923 57.417 56.400 0.157 0.000 0.929 94 E CB 0.428 30.182 29.700 0.091 0.000 0.971 94 E HN 1.217 nan 8.360 nan 0.000 0.438 95 G N 0.792 109.674 108.800 0.136 0.000 2.179 95 G HA2 -0.231 3.729 3.960 0.000 0.000 0.220 95 G HA3 -0.231 3.729 3.960 0.000 0.000 0.220 95 G C -0.157 174.594 174.900 -0.249 0.000 0.990 95 G CA -0.266 44.806 45.100 -0.046 0.000 0.646 95 G HN 0.317 nan 8.290 nan 0.000 0.517 96 F N 0.557 120.534 119.950 0.044 0.000 2.557 96 F HA 0.677 5.204 4.527 0.000 0.000 0.336 96 F C -1.789 174.065 175.800 0.089 0.000 1.058 96 F CA -2.401 55.618 58.000 0.033 0.000 0.988 96 F CB 1.295 40.286 39.000 -0.015 0.000 1.275 96 F HN -0.177 nan 8.300 nan 0.000 0.488 97 P HA 0.103 nan 4.420 nan 0.000 0.270 97 P C -1.312 176.117 177.300 0.215 0.000 1.223 97 P CA 0.010 63.237 63.100 0.212 0.000 0.785 97 P CB 0.366 32.152 31.700 0.142 0.000 0.923 98 H N 0.169 119.271 119.070 0.053 0.000 2.587 98 H HA 0.484 5.040 4.556 0.000 0.000 0.325 98 H C -0.279 175.067 175.328 0.030 0.000 1.012 98 H CA -0.880 55.190 56.048 0.036 0.000 1.213 98 H CB 1.539 31.312 29.762 0.018 0.000 1.431 98 H HN 0.454 nan 8.280 nan 0.000 0.492 99 A N 5.359 128.237 122.820 0.095 0.000 2.371 99 A HA 0.320 4.640 4.320 0.000 0.000 0.257 99 A C -2.353 175.258 177.584 0.045 0.000 1.089 99 A CA -1.471 50.604 52.037 0.064 0.000 0.794 99 A CB 0.065 19.084 19.000 0.032 0.000 1.029 99 A HN 0.410 nan 8.150 nan 0.000 0.488 100 P HA 0.083 nan 4.420 nan 0.000 0.267 100 P C 1.021 178.307 177.300 -0.024 0.000 1.205 100 P CA 0.438 63.524 63.100 -0.022 0.000 0.765 100 P CB 0.769 32.414 31.700 -0.092 0.000 0.828 101 T N 0.125 114.668 114.554 -0.018 0.000 2.985 101 T HA 0.120 4.470 4.350 0.000 0.000 0.266 101 T C 1.076 175.761 174.700 -0.026 0.000 1.076 101 T CA 1.108 63.199 62.100 -0.016 0.000 1.135 101 T CB -0.343 68.520 68.868 -0.008 0.000 0.890 101 T HN 0.422 nan 8.240 nan 0.000 0.480 102 G N 0.337 109.114 108.800 -0.039 0.000 3.377 102 G HA2 0.432 4.392 3.960 0.000 0.000 0.182 102 G HA3 0.432 4.392 3.960 0.000 0.000 0.182 102 G C -1.526 173.327 174.900 -0.078 0.000 1.166 102 G CA -0.280 44.794 45.100 -0.043 0.000 0.771 102 G HN 0.240 nan 8.290 nan 0.000 0.701 103 D N 1.345 121.698 120.400 -0.078 0.000 2.359 103 D HA 0.340 4.980 4.640 0.000 0.000 0.230 103 D C -1.040 175.157 176.300 -0.171 0.000 1.118 103 D CA -2.156 51.766 54.000 -0.129 0.000 0.844 103 D CB 2.068 42.824 40.800 -0.073 0.000 1.059 103 D HN -0.045 nan 8.370 nan 0.000 0.493 104 P HA -0.185 nan 4.420 nan 0.000 0.216 104 P C 1.724 178.900 177.300 -0.206 0.000 1.150 104 P CA 0.880 63.764 63.100 -0.359 0.000 0.837 104 P CB 0.289 31.491 31.700 -0.830 0.000 0.786 105 M N 0.050 119.497 119.600 -0.256 0.000 2.080 105 M HA -0.138 4.342 4.480 0.000 0.000 0.260 105 M C 2.049 178.400 176.300 0.086 0.000 1.068 105 M CA 1.917 57.152 55.300 -0.109 0.000 1.109 105 M CB -1.155 31.331 32.600 -0.190 0.000 1.342 105 M HN 0.050 nan 8.290 nan 0.000 0.405 106 K N -0.413 120.036 120.400 0.081 0.000 2.186 106 K HA -0.065 4.255 4.320 0.000 0.000 0.202 106 K C 1.278 177.968 176.600 0.149 0.000 1.052 106 K CA 0.705 57.081 56.287 0.148 0.000 0.965 106 K CB 0.044 32.601 32.500 0.094 0.000 0.746 106 K HN 0.271 nan 8.250 nan 0.000 0.457 107 D N 0.321 120.772 120.400 0.084 0.000 2.347 107 D HA -0.007 4.633 4.640 0.000 0.000 0.215 107 D C 0.690 177.061 176.300 0.119 0.000 0.976 107 D CA 0.692 54.742 54.000 0.083 0.000 0.884 107 D CB 0.210 41.015 40.800 0.008 0.000 0.915 107 D HN 0.336 nan 8.370 nan 0.000 0.526 108 G N 1.182 110.089 108.800 0.179 0.000 2.353 108 G HA2 -0.145 3.815 3.960 0.000 0.000 0.294 108 G HA3 -0.145 3.815 3.960 0.000 0.000 0.294 108 G C 0.280 175.151 174.900 -0.048 0.000 1.077 108 G CA 0.534 45.748 45.100 0.189 0.000 1.098 108 G HN 0.442 nan 8.290 nan 0.000 0.511 109 V N -2.499 117.419 119.914 0.007 0.000 3.156 109 V HA 1.027 5.147 4.120 0.000 0.000 0.311 109 V C 1.492 177.636 176.094 0.084 0.000 1.208 109 V CA 0.235 62.526 62.300 -0.015 0.000 1.063 109 V CB 1.345 33.152 31.823 -0.026 0.000 1.098 109 V HN 2.390 nan 8.190 nan 0.000 0.452 110 G N 1.147 109.992 108.800 0.076 0.000 2.578 110 G HA2 -0.192 3.768 3.960 0.000 0.000 0.275 110 G HA3 -0.192 3.768 3.960 0.000 0.000 0.275 110 G C -1.453 173.493 174.900 0.078 0.000 1.271 110 G CA 0.393 45.568 45.100 0.124 0.000 0.941 110 G HN 0.892 nan 8.290 nan 0.000 0.564 111 P HA 0.184 nan 4.420 nan 0.000 0.229 111 P C 1.087 178.403 177.300 0.027 0.000 1.150 111 P CA 2.218 65.297 63.100 -0.035 0.000 0.765 111 P CB -0.034 31.561 31.700 -0.175 0.000 0.783 112 A N -1.579 121.311 122.820 0.118 0.000 2.545 112 A HA 0.298 4.619 4.320 0.000 0.000 0.277 112 A C 0.740 178.425 177.584 0.169 0.000 1.301 112 A CA -0.071 52.049 52.037 0.139 0.000 0.935 112 A CB -0.370 18.724 19.000 0.156 0.000 1.093 112 A HN 0.030 nan 8.150 nan 0.000 0.519 113 S N 1.263 117.019 115.700 0.094 0.000 2.584 113 S HA 0.450 4.920 4.470 0.000 0.000 0.270 113 S C -0.206 174.470 174.600 0.127 0.000 1.346 113 S CA -0.051 58.155 58.200 0.010 0.000 1.018 113 S CB 0.282 63.446 63.200 -0.059 0.000 0.899 113 S HN 0.705 nan 8.310 nan 0.000 0.542 114 W N -0.936 120.379 121.300 0.025 0.000 3.118 114 W HA 0.681 5.341 4.660 0.000 0.000 0.328 114 W C -2.018 174.508 176.519 0.012 0.000 1.239 114 W CA -1.073 56.285 57.345 0.022 0.000 1.176 114 W CB 0.288 29.764 29.460 0.027 0.000 1.433 114 W HN 0.300 nan 8.180 nan 0.000 0.562 115 V N 2.133 122.245 119.914 0.330 0.000 2.630 115 V HA 0.516 4.636 4.120 0.000 0.000 0.305 115 V C 0.685 177.039 176.094 0.433 0.000 1.046 115 V CA -0.679 61.729 62.300 0.180 0.000 0.934 115 V CB 1.342 33.227 31.823 0.104 0.000 1.003 115 V HN 0.712 nan 8.190 nan 0.000 0.451 116 A N 4.693 127.689 122.820 0.293 0.000 3.051 116 A HA 0.273 4.593 4.320 0.000 0.000 0.257 116 A C 0.789 178.493 177.584 0.201 0.000 1.785 116 A CA -0.211 52.057 52.037 0.385 0.000 1.420 116 A CB -0.785 18.375 19.000 0.268 0.000 1.063 116 A HN 0.817 nan 8.150 nan 0.000 0.630 117 R N 0.181 120.787 120.500 0.177 0.000 2.801 117 R HA 0.200 4.540 4.340 0.000 0.000 0.273 117 R C 0.666 177.009 176.300 0.072 0.000 1.080 117 R CA -0.601 55.559 56.100 0.100 0.000 1.197 117 R CB 0.522 30.873 30.300 0.085 0.000 1.109 117 R HN 0.658 nan 8.270 nan 0.000 0.535 118 R N 1.160 121.690 120.500 0.050 0.000 2.537 118 R HA -0.134 4.206 4.340 0.000 0.000 0.281 118 R C -0.420 175.895 176.300 0.025 0.000 0.988 118 R CA 0.344 56.466 56.100 0.037 0.000 1.077 118 R CB 0.242 30.561 30.300 0.031 0.000 0.932 118 R HN 0.496 nan 8.270 nan 0.000 0.409 119 D N 5.309 125.718 120.400 0.015 0.000 2.896 119 D HA 0.222 4.862 4.640 0.000 0.000 0.240 119 D C -0.961 175.338 176.300 -0.001 0.000 1.193 119 D CA 0.043 54.041 54.000 -0.004 0.000 0.983 119 D CB -0.171 40.621 40.800 -0.013 0.000 1.074 119 D HN 0.333 nan 8.370 nan 0.000 0.496 120 L N 1.443 122.671 121.223 0.007 0.000 2.465 120 L HA 0.529 4.869 4.340 0.000 0.000 0.257 120 L C -2.412 174.470 176.870 0.020 0.000 0.988 120 L CA -2.099 52.748 54.840 0.011 0.000 0.827 120 L CB 2.947 45.015 42.059 0.015 0.000 1.397 120 L HN -0.012 nan 8.230 nan 0.000 0.410 121 P HA 0.135 nan 4.420 nan 0.000 0.277 121 P C -1.111 176.215 177.300 0.043 0.000 1.240 121 P CA -0.367 62.759 63.100 0.045 0.000 0.798 121 P CB 1.297 33.029 31.700 0.054 0.000 0.979 122 E N 1.465 121.699 120.200 0.058 0.000 2.338 122 E HA 0.268 4.619 4.350 0.000 0.000 0.272 122 E C -0.736 175.896 176.600 0.052 0.000 1.029 122 E CA -0.209 56.224 56.400 0.056 0.000 0.872 122 E CB -0.030 29.706 29.700 0.058 0.000 1.015 122 E HN 0.153 nan 8.360 nan 0.000 0.417 123 L N 3.797 125.051 121.223 0.052 0.000 2.375 123 L HA 0.340 4.680 4.340 0.000 0.000 0.268 123 L C 0.442 177.363 176.870 0.084 0.000 1.058 123 L CA -0.569 54.286 54.840 0.025 0.000 0.803 123 L CB 0.727 42.723 42.059 -0.104 0.000 1.212 123 L HN 0.699 nan 8.230 nan 0.000 0.451 124 D N -0.064 120.392 120.400 0.092 0.000 2.507 124 D HA 0.207 4.847 4.640 0.000 0.000 0.280 124 D C 1.213 177.584 176.300 0.118 0.000 1.219 124 D CA -0.066 53.998 54.000 0.106 0.000 1.085 124 D CB -0.046 40.837 40.800 0.138 0.000 1.134 124 D HN 0.519 nan 8.370 nan 0.000 0.583 125 G N -1.611 107.174 108.800 -0.026 0.000 2.448 125 G HA2 -0.232 3.728 3.960 0.000 0.000 0.219 125 G HA3 -0.232 3.728 3.960 0.000 0.000 0.219 125 G C 1.079 175.888 174.900 -0.153 0.000 1.127 125 G CA 0.660 45.670 45.100 -0.150 0.000 0.766 125 G HN 0.581 nan 8.290 nan 0.000 0.552 126 H N -0.002 119.175 119.070 0.179 0.000 2.539 126 H HA 0.218 4.774 4.556 0.000 0.000 0.269 126 H C 2.079 177.407 175.328 -0.001 0.000 0.980 126 H CA 0.440 56.586 56.048 0.163 0.000 1.152 126 H CB 0.256 30.166 29.762 0.247 0.000 1.407 126 H HN 0.426 nan 8.280 nan 0.000 0.564 127 G N 1.186 109.945 108.800 -0.068 0.000 2.136 127 G HA2 -0.222 3.738 3.960 0.000 0.000 0.242 127 G HA3 -0.222 3.738 3.960 0.000 0.000 0.242 127 G C -0.148 174.473 174.900 -0.465 0.000 0.989 127 G CA -0.194 44.583 45.100 -0.539 0.000 0.682 127 G HN 0.480 nan 8.290 nan 0.000 0.522 128 H N 0.073 119.114 119.070 -0.049 0.000 2.499 128 H HA 0.350 4.906 4.556 0.000 0.000 0.340 128 H C 0.406 175.718 175.328 -0.027 0.000 1.148 128 H CA -0.954 55.076 56.048 -0.030 0.000 1.215 128 H CB 0.974 30.742 29.762 0.009 0.000 1.529 128 H HN 0.115 nan 8.280 nan 0.000 0.510 129 N N 1.894 120.642 118.700 0.079 0.000 2.301 129 N HA -0.116 4.624 4.740 0.000 0.000 0.267 129 N C 1.347 176.889 175.510 0.054 0.000 1.304 129 N CA 0.361 53.439 53.050 0.047 0.000 0.851 129 N CB 0.763 39.269 38.487 0.031 0.000 1.070 129 N HN 0.601 nan 8.380 nan 0.000 0.483 130 K N 2.524 122.959 120.400 0.059 0.000 2.147 130 K HA -0.000 4.320 4.320 0.000 0.000 0.205 130 K C 0.009 176.630 176.600 0.035 0.000 1.049 130 K CA 0.929 57.249 56.287 0.056 0.000 0.936 130 K CB 0.176 32.715 32.500 0.064 0.000 0.722 130 K HN 0.540 nan 8.250 nan 0.000 0.446 131 I N 1.550 122.161 120.570 0.069 0.000 2.404 131 I HA 0.267 4.437 4.170 0.000 0.000 0.293 131 I C -0.734 175.388 176.117 0.008 0.000 0.992 131 I CA -0.813 60.547 61.300 0.099 0.000 1.149 131 I CB 1.979 40.153 38.000 0.290 0.000 1.315 131 I HN -0.051 nan 8.210 nan 0.000 0.446 132 K N 5.927 126.231 120.400 -0.160 0.000 2.512 132 K HA 0.547 4.867 4.320 0.000 0.000 0.263 132 K C -2.821 173.364 176.600 -0.692 0.000 0.966 132 K CA -1.753 54.287 56.287 -0.413 0.000 0.851 132 K CB 2.644 34.940 32.500 -0.340 0.000 1.395 132 K HN 0.173 nan 8.250 nan 0.000 0.440 133 P HA 0.196 nan 4.420 nan 0.000 0.284 133 P C 0.496 177.496 177.300 -0.500 0.000 1.253 133 P CA -0.385 62.034 63.100 -1.135 0.000 0.800 133 P CB 0.630 31.656 31.700 -1.123 0.000 0.961 134 M N 1.506 120.932 119.600 -0.291 0.000 2.108 134 M HA -0.273 4.207 4.480 0.000 0.000 0.257 134 M C 1.594 177.831 176.300 -0.106 0.000 1.071 134 M CA 2.235 57.454 55.300 -0.135 0.000 1.093 134 M CB -0.640 31.952 32.600 -0.013 0.000 1.345 134 M HN 0.444 nan 8.290 nan 0.000 0.403 135 K N -0.234 120.097 120.400 -0.115 0.000 2.127 135 K HA -0.220 4.101 4.320 0.000 0.000 0.212 135 K C 1.574 178.118 176.600 -0.092 0.000 1.050 135 K CA 1.937 58.175 56.287 -0.082 0.000 0.929 135 K CB -0.328 32.118 32.500 -0.091 0.000 0.715 135 K HN 0.406 nan 8.250 nan 0.000 0.457 136 A N -0.067 122.657 122.820 -0.160 0.000 2.308 136 A HA 0.357 4.677 4.320 0.000 0.000 0.217 136 A C 0.468 177.969 177.584 -0.139 0.000 1.216 136 A CA 0.091 52.041 52.037 -0.146 0.000 0.864 136 A CB 0.339 19.225 19.000 -0.190 0.000 0.902 136 A HN 0.221 nan 8.150 nan 0.000 0.499 137 A N 0.881 123.619 122.820 -0.135 0.000 2.366 137 A HA 0.648 4.968 4.320 0.000 0.000 0.322 137 A C 0.636 178.294 177.584 0.124 0.000 1.397 137 A CA 0.109 52.074 52.037 -0.120 0.000 0.984 137 A CB -0.484 18.273 19.000 -0.406 0.000 1.149 137 A HN 1.091 nan 8.150 nan 0.000 0.540 138 A N 2.040 124.925 122.820 0.108 0.000 2.548 138 A HA 0.455 4.775 4.320 0.000 0.000 0.247 138 A C 1.680 179.391 177.584 0.212 0.000 1.067 138 A CA 0.862 52.967 52.037 0.115 0.000 0.757 138 A CB -0.572 18.455 19.000 0.044 0.000 0.996 138 A HN 2.615 nan 8.150 nan 0.000 0.504 139 G N 1.555 110.436 108.800 0.134 0.000 2.267 139 G HA2 -0.270 3.690 3.960 0.000 0.000 0.257 139 G HA3 -0.270 3.690 3.960 0.000 0.000 0.257 139 G C 0.096 175.097 174.900 0.169 0.000 0.998 139 G CA 0.513 45.662 45.100 0.082 0.000 0.620 139 G HN 0.709 nan 8.290 nan 0.000 0.529 140 F N 3.277 123.294 119.950 0.111 0.000 2.429 140 F HA 0.639 5.166 4.527 0.000 0.000 0.348 140 F C 1.185 177.095 175.800 0.184 0.000 1.109 140 F CA 0.411 58.480 58.000 0.114 0.000 1.232 140 F CB 0.768 39.772 39.000 0.006 0.000 1.157 140 F HN 0.479 nan 8.300 nan 0.000 0.564 141 H N -0.568 118.579 119.070 0.129 0.000 3.003 141 H HA 0.401 4.957 4.556 0.000 0.000 0.327 141 H C -1.662 173.706 175.328 0.066 0.000 1.353 141 H CA -1.218 54.876 56.048 0.076 0.000 1.142 141 H CB 0.330 30.107 29.762 0.026 0.000 1.864 141 H HN 0.262 nan 8.280 nan 0.000 0.529 142 V N 2.501 122.435 119.914 0.034 0.000 2.470 142 V HA 0.059 4.179 4.120 0.000 0.000 0.276 142 V C 1.394 177.468 176.094 -0.034 0.000 1.040 142 V CA 0.816 63.105 62.300 -0.019 0.000 1.008 142 V CB 0.856 32.705 31.823 0.044 0.000 0.990 142 V HN 0.895 nan 8.190 nan 0.000 0.477 143 S N 3.053 118.677 115.700 -0.126 0.000 2.524 143 S HA 0.631 5.101 4.470 0.000 0.000 0.215 143 S C 0.418 175.015 174.600 -0.005 0.000 0.986 143 S CA 0.289 58.451 58.200 -0.063 0.000 0.911 143 S CB 0.448 63.556 63.200 -0.154 0.000 0.805 143 S HN 1.280 nan 8.310 nan 0.000 0.501 144 A N -0.361 122.456 122.820 -0.005 0.000 2.583 144 A HA 0.702 5.022 4.320 0.000 0.000 0.292 144 A C 0.186 177.776 177.584 0.011 0.000 1.045 144 A CA -0.185 51.856 52.037 0.007 0.000 0.672 144 A CB 0.218 19.218 19.000 0.001 0.000 1.283 144 A HN 1.786 nan 8.150 nan 0.000 0.419 145 G N 0.125 108.934 108.800 0.015 0.000 2.755 145 G HA2 0.299 4.259 3.960 0.000 0.000 0.686 145 G HA3 0.299 4.259 3.960 0.000 0.000 0.686 145 G C -0.259 174.655 174.900 0.024 0.000 1.427 145 G CA 0.144 45.255 45.100 0.018 0.000 0.873 145 G HN 2.011 nan 8.290 nan 0.000 0.580 146 K N 0.653 121.069 120.400 0.026 0.000 2.466 146 K HA 0.130 4.450 4.320 0.000 0.000 0.278 146 K C 0.776 177.397 176.600 0.036 0.000 1.048 146 K CA 0.153 56.458 56.287 0.030 0.000 1.088 146 K CB 0.295 32.813 32.500 0.030 0.000 0.884 146 K HN 0.667 nan 8.250 nan 0.000 0.478 147 N N 6.541 125.264 118.700 0.038 0.000 2.431 147 N HA 0.038 4.778 4.740 0.000 0.000 0.265 147 N C -1.766 173.773 175.510 0.049 0.000 1.184 147 N CA -1.894 51.183 53.050 0.046 0.000 0.943 147 N CB 0.941 39.457 38.487 0.048 0.000 1.080 147 N HN 0.484 nan 8.380 nan 0.000 0.477 148 P HA -0.062 nan 4.420 nan 0.000 0.221 148 P C 0.560 177.897 177.300 0.061 0.000 1.150 148 P CA 0.582 63.718 63.100 0.060 0.000 0.800 148 P CB 0.325 32.067 31.700 0.071 0.000 0.787 149 I N 0.330 120.939 120.570 0.065 0.000 2.826 149 I HA -0.023 4.148 4.170 0.000 0.000 0.295 149 I C 1.786 177.933 176.117 0.049 0.000 1.213 149 I CA 1.575 62.913 61.300 0.063 0.000 1.436 149 I CB -0.546 37.493 38.000 0.064 0.000 1.348 149 I HN 0.233 nan 8.210 nan 0.000 0.570 150 G N 5.136 113.963 108.800 0.046 0.000 2.241 150 G HA2 -0.245 3.715 3.960 0.000 0.000 0.244 150 G HA3 -0.245 3.715 3.960 0.000 0.000 0.244 150 G C 0.207 175.125 174.900 0.029 0.000 0.998 150 G CA -0.437 44.683 45.100 0.034 0.000 0.621 150 G HN 0.471 nan 8.290 nan 0.000 0.519 151 L N 2.880 124.124 121.223 0.035 0.000 2.436 151 L HA 0.403 4.743 4.340 0.000 0.000 0.265 151 L C -1.470 175.413 176.870 0.021 0.000 1.168 151 L CA -1.833 53.025 54.840 0.030 0.000 0.815 151 L CB 0.811 42.894 42.059 0.040 0.000 1.109 151 L HN 0.034 nan 8.230 nan 0.000 0.462 152 P HA 0.136 nan 4.420 nan 0.000 0.285 152 P C -0.929 176.363 177.300 -0.013 0.000 1.259 152 P CA -0.303 62.791 63.100 -0.011 0.000 0.794 152 P CB 1.529 33.222 31.700 -0.011 0.000 0.940 153 V N 4.804 124.683 119.914 -0.059 0.000 2.407 153 V HA 0.354 4.474 4.120 0.000 0.000 0.278 153 V C 0.938 176.940 176.094 -0.154 0.000 1.037 153 V CA -0.441 61.815 62.300 -0.073 0.000 0.900 153 V CB 0.813 32.587 31.823 -0.082 0.000 0.983 153 V HN 0.547 nan 8.190 nan 0.000 0.459 154 R N 2.731 123.195 120.500 -0.061 0.000 2.532 154 R HA 0.671 5.011 4.340 0.000 0.000 0.295 154 R C 0.261 176.484 176.300 -0.128 0.000 0.968 154 R CA -0.274 55.794 56.100 -0.053 0.000 0.916 154 R CB 1.683 32.062 30.300 0.132 0.000 1.124 154 R HN 0.885 nan 8.270 nan 0.000 0.463 155 G N 0.586 109.343 108.800 -0.072 0.000 2.511 155 G HA2 0.185 4.145 3.960 0.000 0.000 0.316 155 G HA3 0.185 4.145 3.960 0.000 0.000 0.316 155 G C 1.041 175.937 174.900 -0.007 0.000 1.210 155 G CA -0.505 44.621 45.100 0.043 0.000 0.969 155 G HN 0.982 nan 8.290 nan 0.000 0.492 156 C N -0.505 118.809 119.300 0.024 0.000 2.409 156 C HA -0.057 4.403 4.460 0.000 0.000 0.284 156 C C 1.832 176.896 174.990 0.124 0.000 1.354 156 C CA 0.972 60.051 59.018 0.102 0.000 1.787 156 C CB -0.846 26.943 27.740 0.081 0.000 1.900 156 C HN 0.684 nan 8.230 nan 0.000 0.520 157 D N 1.115 121.573 120.400 0.096 0.000 2.363 157 D HA -0.015 4.625 4.640 0.000 0.000 0.226 157 D C 1.154 177.503 176.300 0.081 0.000 1.020 157 D CA 0.267 54.315 54.000 0.079 0.000 0.892 157 D CB -0.694 40.145 40.800 0.065 0.000 0.900 157 D HN 0.709 nan 8.370 nan 0.000 0.531 158 L N -0.924 120.370 121.223 0.117 0.000 3.898 158 L HA -0.183 4.157 4.340 0.000 0.000 0.407 158 L C -0.367 176.541 176.870 0.063 0.000 1.207 158 L CA 0.693 55.605 54.840 0.120 0.000 0.931 158 L CB -1.380 40.733 42.059 0.091 0.000 2.014 158 L HN 0.106 nan 8.230 nan 0.000 0.858 159 E N 0.285 120.507 120.200 0.036 0.000 2.207 159 E HA 0.569 4.919 4.350 0.000 0.000 0.270 159 E C 0.119 176.688 176.600 -0.052 0.000 0.927 159 E CA -0.844 55.554 56.400 -0.002 0.000 0.799 159 E CB 2.197 31.895 29.700 -0.003 0.000 1.172 159 E HN 0.153 nan 8.360 nan 0.000 0.404 160 I N 1.612 122.142 120.570 -0.068 0.000 2.496 160 I HA 0.058 4.228 4.170 0.000 0.000 0.285 160 I C 1.002 176.995 176.117 -0.207 0.000 1.080 160 I CA 0.229 61.455 61.300 -0.123 0.000 1.404 160 I CB 0.967 38.917 38.000 -0.083 0.000 1.403 160 I HN 0.555 nan 8.210 nan 0.000 0.539 161 A N 4.749 127.331 122.820 -0.396 0.000 2.382 161 A HA 0.658 4.978 4.320 0.000 0.000 0.228 161 A C 0.750 178.051 177.584 -0.472 0.000 1.217 161 A CA 0.474 52.151 52.037 -0.601 0.000 0.923 161 A CB 0.251 18.339 19.000 -1.521 0.000 0.979 161 A HN 0.932 nan 8.150 nan 0.000 0.515 162 G N -0.175 108.435 108.800 -0.316 0.000 2.351 162 G HA2 0.409 4.370 3.960 0.000 0.000 0.279 162 G HA3 0.409 4.370 3.960 0.000 0.000 0.279 162 G C -1.520 173.316 174.900 -0.107 0.000 1.297 162 G CA -0.204 44.792 45.100 -0.174 0.000 0.886 162 G HN 0.730 nan 8.290 nan 0.000 0.493 163 K N -1.086 119.285 120.400 -0.049 0.000 2.508 163 K HA 0.727 5.047 4.320 0.000 0.000 0.260 163 K C -1.085 175.526 176.600 0.020 0.000 0.949 163 K CA -0.951 55.328 56.287 -0.013 0.000 0.834 163 K CB 2.534 35.031 32.500 -0.006 0.000 1.365 163 K HN 0.496 nan 8.250 nan 0.000 0.437 164 V N 2.782 122.719 119.914 0.038 0.000 2.470 164 V HA 0.022 4.142 4.120 0.000 0.000 0.276 164 V C 1.131 177.265 176.094 0.067 0.000 1.040 164 V CA -0.302 62.038 62.300 0.066 0.000 1.008 164 V CB 0.816 32.685 31.823 0.076 0.000 0.990 164 V HN 0.751 nan 8.190 nan 0.000 0.477 165 V N 0.083 120.047 119.914 0.083 0.000 3.644 165 V HA 0.466 4.586 4.120 0.000 0.000 0.267 165 V C 0.279 176.434 176.094 0.102 0.000 1.277 165 V CA 0.573 62.921 62.300 0.080 0.000 1.096 165 V CB 0.361 32.228 31.823 0.073 0.000 0.828 165 V HN 0.807 nan 8.190 nan 0.000 0.446 166 D N -1.300 119.187 120.400 0.144 0.000 2.755 166 D HA 0.454 5.094 4.640 0.000 0.000 0.277 166 D C -1.636 174.805 176.300 0.236 0.000 1.261 166 D CA -0.449 53.647 54.000 0.160 0.000 0.759 166 D CB 1.804 42.695 40.800 0.152 0.000 1.279 166 D HN 0.116 nan 8.370 nan 0.000 0.420 167 I N 1.339 122.027 120.570 0.197 0.000 2.404 167 I HA 0.384 4.554 4.170 0.000 0.000 0.293 167 I C -0.675 175.601 176.117 0.265 0.000 0.992 167 I CA -0.767 60.678 61.300 0.242 0.000 1.149 167 I CB 1.410 39.494 38.000 0.140 0.000 1.315 167 I HN 0.231 nan 8.210 nan 0.000 0.446 168 W N 5.999 127.354 121.300 0.092 0.000 2.335 168 W HA 0.487 5.148 4.660 0.000 0.000 0.307 168 W C -0.415 176.136 176.519 0.053 0.000 1.117 168 W CA -0.461 56.941 57.345 0.095 0.000 1.228 168 W CB 1.105 30.694 29.460 0.215 0.000 1.240 168 W HN 0.024 nan 8.180 nan 0.000 0.468 169 V N 3.965 123.906 119.914 0.045 0.000 2.532 169 V HA 0.148 4.268 4.120 0.000 0.000 0.295 169 V C -0.058 175.991 176.094 -0.075 0.000 1.041 169 V CA -0.872 61.398 62.300 -0.050 0.000 0.926 169 V CB 1.749 33.431 31.823 -0.235 0.000 0.992 169 V HN 0.334 nan 8.190 nan 0.000 0.457 170 D N 4.154 124.537 120.400 -0.029 0.000 2.411 170 D HA 0.168 4.808 4.640 0.000 0.000 0.225 170 D C 1.074 177.356 176.300 -0.031 0.000 1.156 170 D CA -0.376 53.617 54.000 -0.012 0.000 0.874 170 D CB 0.935 41.741 40.800 0.010 0.000 1.034 170 D HN 0.266 nan 8.370 nan 0.000 0.502 171 I N 5.372 125.879 120.570 -0.105 0.000 2.069 171 I HA -0.209 3.961 4.170 0.000 0.000 0.237 171 I C -0.599 175.613 176.117 0.158 0.000 1.053 171 I CA 1.091 62.358 61.300 -0.056 0.000 1.311 171 I CB -2.545 35.404 38.000 -0.086 0.000 1.030 171 I HN 0.383 nan 8.210 nan 0.000 0.398 172 P HA -0.173 nan 4.420 nan 0.000 0.216 172 P C 1.382 178.747 177.300 0.109 0.000 1.154 172 P CA 1.546 64.718 63.100 0.120 0.000 0.865 172 P CB -0.056 31.694 31.700 0.083 0.000 0.789 173 E N -1.197 119.056 120.200 0.088 0.000 2.478 173 E HA -0.008 4.342 4.350 0.000 0.000 0.194 173 E C 0.264 176.922 176.600 0.098 0.000 1.045 173 E CA 0.149 56.592 56.400 0.071 0.000 0.868 173 E CB -0.275 29.449 29.700 0.041 0.000 0.885 173 E HN 0.376 nan 8.360 nan 0.000 0.505 174 Q N -0.086 119.819 119.800 0.175 0.000 2.439 174 Q HA -0.225 4.115 4.340 0.000 0.000 0.325 174 Q C -0.395 175.695 176.000 0.151 0.000 1.372 174 Q CA 0.523 56.489 55.803 0.272 0.000 0.909 174 Q CB -1.427 27.412 28.738 0.167 0.000 1.167 174 Q HN 0.150 nan 8.270 nan 0.000 0.418 175 M N -0.364 119.299 119.600 0.106 0.000 2.530 175 M HA 0.619 5.099 4.480 0.000 0.000 0.307 175 M C -1.080 175.243 176.300 0.038 0.000 1.161 175 M CA -0.189 55.142 55.300 0.052 0.000 0.903 175 M CB 1.898 34.510 32.600 0.021 0.000 1.711 175 M HN 0.181 nan 8.290 nan 0.000 0.451 176 A N 3.931 126.768 122.820 0.030 0.000 2.362 176 A HA 0.498 4.818 4.320 0.000 0.000 0.276 176 A C 0.508 178.079 177.584 -0.021 0.000 1.153 176 A CA -0.268 51.790 52.037 0.035 0.000 0.813 176 A CB 0.272 19.300 19.000 0.046 0.000 1.081 176 A HN 0.940 nan 8.150 nan 0.000 0.507 177 R N 1.156 121.635 120.500 -0.035 0.000 2.191 177 R HA 0.270 4.610 4.340 0.000 0.000 0.196 177 R C -0.730 175.270 176.300 -0.500 0.000 0.991 177 R CA 0.936 56.864 56.100 -0.287 0.000 1.075 177 R CB 0.114 30.222 30.300 -0.320 0.000 1.040 177 R HN 0.701 nan 8.270 nan 0.000 0.526 178 F N -0.474 119.534 119.950 0.096 0.000 2.650 178 F HA 0.490 5.017 4.527 0.000 0.000 0.320 178 F C -0.360 175.488 175.800 0.079 0.000 1.091 178 F CA -0.893 57.125 58.000 0.029 0.000 0.962 178 F CB 1.340 40.277 39.000 -0.106 0.000 1.363 178 F HN -0.338 nan 8.300 nan 0.000 0.482 179 L N 1.267 122.646 121.223 0.260 0.000 2.341 179 L HA 0.417 4.757 4.340 0.000 0.000 0.278 179 L C -0.594 176.344 176.870 0.115 0.000 1.005 179 L CA -0.605 54.352 54.840 0.195 0.000 0.818 179 L CB 1.982 44.130 42.059 0.147 0.000 1.259 179 L HN 0.656 nan 8.230 nan 0.000 0.418 180 E N 2.881 123.182 120.200 0.168 0.000 2.152 180 E HA 0.339 4.689 4.350 0.000 0.000 0.285 180 E C -1.389 175.266 176.600 0.092 0.000 1.043 180 E CA -0.494 55.958 56.400 0.087 0.000 0.839 180 E CB 1.348 31.235 29.700 0.311 0.000 1.069 180 E HN 0.281 nan 8.360 nan 0.000 0.399 181 V N 5.147 125.093 119.914 0.053 0.000 2.384 181 V HA 0.167 4.287 4.120 0.000 0.000 0.287 181 V C 0.009 176.129 176.094 0.044 0.000 1.020 181 V CA -0.656 61.685 62.300 0.069 0.000 0.850 181 V CB 1.443 33.343 31.823 0.130 0.000 0.987 181 V HN 0.742 nan 8.190 nan 0.000 0.436 182 E N 4.594 124.813 120.200 0.031 0.000 2.313 182 E HA 0.446 4.796 4.350 0.000 0.000 0.276 182 E C -0.764 175.833 176.600 -0.005 0.000 1.031 182 E CA -0.390 56.019 56.400 0.015 0.000 0.857 182 E CB 0.856 30.565 29.700 0.015 0.000 1.040 182 E HN 0.559 nan 8.360 nan 0.000 0.408 183 L N 3.703 124.923 121.223 -0.005 0.000 2.440 183 L HA 0.265 4.605 4.340 0.000 0.000 0.262 183 L C 1.291 178.146 176.870 -0.025 0.000 1.072 183 L CA -0.921 53.908 54.840 -0.019 0.000 0.798 183 L CB 0.339 42.401 42.059 0.005 0.000 1.307 183 L HN 0.513 nan 8.230 nan 0.000 0.475 184 K N 0.774 121.155 120.400 -0.031 0.000 2.103 184 K HA -0.170 4.150 4.320 0.000 0.000 0.207 184 K C 1.268 177.860 176.600 -0.015 0.000 1.048 184 K CA 1.412 57.684 56.287 -0.025 0.000 0.930 184 K CB -0.395 32.089 32.500 -0.026 0.000 0.716 184 K HN 0.694 nan 8.250 nan 0.000 0.444 185 D N -1.595 118.799 120.400 -0.011 0.000 2.363 185 D HA 0.041 4.681 4.640 0.000 0.000 0.226 185 D C 1.119 177.415 176.300 -0.008 0.000 1.020 185 D CA 0.845 54.840 54.000 -0.009 0.000 0.892 185 D CB 0.016 40.811 40.800 -0.008 0.000 0.900 185 D HN 0.233 nan 8.370 nan 0.000 0.531 186 G N -0.216 108.580 108.800 -0.008 0.000 2.241 186 G HA2 -0.294 3.667 3.960 0.000 0.000 0.244 186 G HA3 -0.294 3.667 3.960 0.000 0.000 0.244 186 G C 0.520 175.418 174.900 -0.003 0.000 0.998 186 G CA 0.426 45.523 45.100 -0.004 0.000 0.621 186 G HN 0.844 nan 8.290 nan 0.000 0.519 187 S N 0.045 115.741 115.700 -0.008 0.000 2.655 187 S HA 0.762 5.232 4.470 0.000 0.000 0.265 187 S C 0.277 174.871 174.600 -0.010 0.000 1.240 187 S CA 0.775 58.968 58.200 -0.012 0.000 0.986 187 S CB 1.828 65.013 63.200 -0.023 0.000 0.985 187 S HN 1.713 nan 8.310 nan 0.000 0.562 188 T N -1.368 113.174 114.554 -0.019 0.000 2.916 188 T HA 0.790 5.140 4.350 0.000 0.000 0.292 188 T C -0.921 173.736 174.700 -0.072 0.000 1.064 188 T CA -1.123 60.964 62.100 -0.022 0.000 1.011 188 T CB 1.315 70.186 68.868 0.005 0.000 1.152 188 T HN 0.650 nan 8.240 nan 0.000 0.510 189 R N 0.568 121.021 120.500 -0.079 0.000 2.771 189 R HA 0.536 4.876 4.340 0.000 0.000 0.274 189 R C -1.061 175.109 176.300 -0.216 0.000 0.987 189 R CA -0.884 55.122 56.100 -0.156 0.000 0.908 189 R CB 1.887 32.132 30.300 -0.093 0.000 1.213 189 R HN 0.698 nan 8.270 nan 0.000 0.468 190 L N 2.642 123.639 121.223 -0.377 0.000 2.289 190 L HA 0.473 4.813 4.340 0.000 0.000 0.285 190 L C -0.236 176.499 176.870 -0.226 0.000 1.049 190 L CA -0.736 53.817 54.840 -0.478 0.000 0.804 190 L CB 0.872 42.321 42.059 -1.017 0.000 1.195 190 L HN 0.156 nan 8.230 nan 0.000 0.428 191 L N 4.461 125.671 121.223 -0.021 0.000 2.341 191 L HA 0.471 4.811 4.340 0.000 0.000 0.278 191 L C -2.297 174.722 176.870 0.248 0.000 1.005 191 L CA -1.759 53.127 54.840 0.076 0.000 0.818 191 L CB 2.069 44.175 42.059 0.079 0.000 1.259 191 L HN 0.222 nan 8.230 nan 0.000 0.418 192 P HA 0.037 nan 4.420 nan 0.000 0.264 192 P C 0.692 178.014 177.300 0.036 0.000 1.193 192 P CA -0.067 63.120 63.100 0.145 0.000 0.763 192 P CB 0.625 32.371 31.700 0.076 0.000 0.810 193 M N 3.953 123.521 119.600 -0.053 0.000 2.149 193 M HA -0.215 4.265 4.480 0.000 0.000 0.261 193 M C 1.529 177.821 176.300 -0.014 0.000 1.064 193 M CA 1.847 57.136 55.300 -0.018 0.000 1.102 193 M CB -0.795 31.773 32.600 -0.053 0.000 1.369 193 M HN 0.302 nan 8.290 nan 0.000 0.408 194 Q N -1.370 118.405 119.800 -0.042 0.000 2.466 194 Q HA -0.029 4.311 4.340 0.000 0.000 0.210 194 Q C 0.692 176.691 176.000 -0.002 0.000 0.961 194 Q CA 0.597 56.387 55.803 -0.022 0.000 0.953 194 Q CB -0.413 28.303 28.738 -0.037 0.000 1.011 194 Q HN 0.458 nan 8.270 nan 0.000 0.516 195 M N 0.929 120.533 119.600 0.008 0.000 2.346 195 M HA 0.217 4.697 4.480 0.000 0.000 0.280 195 M C 0.132 176.450 176.300 0.030 0.000 1.075 195 M CA -0.271 55.038 55.300 0.015 0.000 0.989 195 M CB 0.966 33.571 32.600 0.008 0.000 1.447 195 M HN 0.082 nan 8.290 nan 0.000 0.511 196 V N -1.059 118.882 119.914 0.045 0.000 2.914 196 V HA 0.802 4.922 4.120 0.000 0.000 0.314 196 V C -0.849 175.289 176.094 0.074 0.000 1.084 196 V CA -0.982 61.358 62.300 0.067 0.000 0.963 196 V CB 2.776 34.648 31.823 0.081 0.000 1.025 196 V HN 0.148 nan 8.190 nan 0.000 0.432 197 K N 2.862 123.324 120.400 0.103 0.000 2.449 197 K HA 0.615 4.935 4.320 0.000 0.000 0.257 197 K C -1.149 175.510 176.600 0.099 0.000 0.989 197 K CA -0.511 55.836 56.287 0.100 0.000 0.916 197 K CB 1.200 33.776 32.500 0.126 0.000 1.136 197 K HN 0.747 nan 8.250 nan 0.000 0.439 198 V N 5.854 125.812 119.914 0.073 0.000 2.415 198 V HA 0.153 4.273 4.120 0.000 0.000 0.267 198 V C 0.258 176.386 176.094 0.056 0.000 1.042 198 V CA -0.074 62.266 62.300 0.066 0.000 1.000 198 V CB 0.558 32.414 31.823 0.056 0.000 1.015 198 V HN 0.742 nan 8.190 nan 0.000 0.478 199 Q N 2.463 122.299 119.800 0.059 0.000 2.252 199 Q HA 0.346 4.686 4.340 0.000 0.000 0.256 199 Q C 1.380 177.402 176.000 0.036 0.000 1.020 199 Q CA -0.144 55.684 55.803 0.042 0.000 0.913 199 Q CB 1.482 30.245 28.738 0.041 0.000 1.286 199 Q HN 0.787 nan 8.270 nan 0.000 0.480 200 S N 0.489 116.204 115.700 0.026 0.000 2.370 200 S HA -0.174 4.296 4.470 0.000 0.000 0.226 200 S C 1.059 175.673 174.600 0.024 0.000 1.033 200 S CA 1.766 59.980 58.200 0.023 0.000 1.011 200 S CB -0.276 62.934 63.200 0.016 0.000 0.852 200 S HN 0.806 nan 8.310 nan 0.000 0.457 201 N N 1.542 120.256 118.700 0.024 0.000 2.204 201 N HA 0.139 4.879 4.740 0.000 0.000 0.219 201 N C 0.254 175.782 175.510 0.030 0.000 1.151 201 N CA -0.308 52.756 53.050 0.023 0.000 0.867 201 N CB 0.337 38.834 38.487 0.017 0.000 1.043 201 N HN 0.601 nan 8.380 nan 0.000 0.516 202 R N -0.689 119.835 120.500 0.041 0.000 3.033 202 R HA 0.169 4.509 4.340 0.000 0.000 0.284 202 R C -2.525 173.820 176.300 0.074 0.000 0.997 202 R CA -0.461 55.670 56.100 0.052 0.000 0.851 202 R CB 0.249 30.582 30.300 0.056 0.000 1.297 202 R HN -0.178 nan 8.270 nan 0.000 0.518 203 V N 2.573 122.535 119.914 0.080 0.000 2.370 203 V HA 0.346 4.466 4.120 0.000 0.000 0.279 203 V C -0.369 175.807 176.094 0.136 0.000 1.029 203 V CA -0.561 61.800 62.300 0.102 0.000 0.870 203 V CB 0.924 32.800 31.823 0.089 0.000 0.984 203 V HN 0.729 nan 8.190 nan 0.000 0.451 204 H N 3.791 122.899 119.070 0.064 0.000 2.458 204 H HA 0.636 5.192 4.556 0.000 0.000 0.330 204 H C -0.823 174.569 175.328 0.106 0.000 1.111 204 H CA -0.393 55.700 56.048 0.075 0.000 1.245 204 H CB 1.739 31.533 29.762 0.053 0.000 1.456 204 H HN 0.380 nan 8.280 nan 0.000 0.488 205 V N 6.994 126.693 119.914 -0.357 0.000 2.284 205 V HA 0.057 4.177 4.120 0.000 0.000 0.274 205 V C 1.238 177.180 176.094 -0.253 0.000 1.023 205 V CA -0.601 61.619 62.300 -0.132 0.000 0.808 205 V CB 0.800 32.702 31.823 0.131 0.000 1.035 205 V HN 0.942 nan 8.190 nan 0.000 0.445 206 N N 4.339 122.980 118.700 -0.099 0.000 2.244 206 N HA -0.148 4.592 4.740 0.000 0.000 0.183 206 N C 1.779 177.289 175.510 -0.001 0.000 1.016 206 N CA 1.501 54.564 53.050 0.021 0.000 0.866 206 N CB 0.381 38.949 38.487 0.135 0.000 0.980 206 N HN 0.694 nan 8.380 nan 0.000 0.430 207 A N 0.441 123.245 122.820 -0.026 0.000 2.019 207 A HA 0.050 4.371 4.320 0.000 0.000 0.219 207 A C 0.694 178.236 177.584 -0.069 0.000 1.164 207 A CA 0.830 52.837 52.037 -0.049 0.000 0.644 207 A CB -0.014 18.950 19.000 -0.060 0.000 0.805 207 A HN 0.291 nan 8.150 nan 0.000 0.449 208 L N -1.058 120.122 121.223 -0.072 0.000 2.371 208 L HA 0.459 4.799 4.340 0.000 0.000 0.262 208 L C 0.211 177.147 176.870 0.109 0.000 1.006 208 L CA -0.252 54.552 54.840 -0.059 0.000 0.818 208 L CB 2.091 43.967 42.059 -0.306 0.000 1.354 208 L HN 0.177 nan 8.230 nan 0.000 0.415 209 S N -0.934 114.854 115.700 0.147 0.000 2.608 209 S HA 0.390 4.860 4.470 0.000 0.000 0.291 209 S C 1.193 175.986 174.600 0.322 0.000 1.146 209 S CA 0.050 58.364 58.200 0.188 0.000 1.043 209 S CB 1.373 64.641 63.200 0.113 0.000 1.037 209 S HN 0.752 nan 8.310 nan 0.000 0.520 210 S N 1.329 117.154 115.700 0.209 0.000 2.390 210 S HA -0.349 4.121 4.470 0.000 0.000 0.234 210 S C 1.467 176.189 174.600 0.204 0.000 1.063 210 S CA 1.946 60.209 58.200 0.105 0.000 1.108 210 S CB -1.456 61.730 63.200 -0.024 0.000 0.975 210 S HN 0.938 nan 8.310 nan 0.000 0.442 211 D N 1.358 121.845 120.400 0.145 0.000 2.389 211 D HA -0.113 4.527 4.640 0.000 0.000 0.221 211 D C 1.778 178.178 176.300 0.167 0.000 0.974 211 D CA 0.949 55.025 54.000 0.126 0.000 0.923 211 D CB -0.271 40.580 40.800 0.085 0.000 0.892 211 D HN 0.536 nan 8.370 nan 0.000 0.518 212 L N -1.275 120.090 121.223 0.237 0.000 2.556 212 L HA 0.126 4.466 4.340 0.000 0.000 0.226 212 L C 1.828 178.848 176.870 0.250 0.000 1.089 212 L CA -0.272 54.703 54.840 0.225 0.000 0.864 212 L CB -0.145 42.006 42.059 0.154 0.000 1.067 212 L HN -0.174 nan 8.230 nan 0.000 0.477 213 F N 1.123 121.121 119.950 0.080 0.000 2.126 213 F HA -0.256 4.271 4.527 0.000 0.000 0.299 213 F C 2.657 178.440 175.800 -0.028 0.000 1.096 213 F CA 1.484 59.503 58.000 0.033 0.000 1.255 213 F CB -0.698 38.304 39.000 0.004 0.000 0.997 213 F HN 0.058 nan 8.300 nan 0.000 0.479 214 A N 0.121 123.043 122.820 0.172 0.000 1.948 214 A HA -0.163 4.157 4.320 0.000 0.000 0.220 214 A C 2.497 180.056 177.584 -0.041 0.000 1.177 214 A CA 1.885 53.954 52.037 0.053 0.000 0.636 214 A CB -1.615 17.414 19.000 0.050 0.000 0.815 214 A HN 0.409 nan 8.150 nan 0.000 0.449 215 G N -0.838 107.941 108.800 -0.034 0.000 2.848 215 G HA2 0.217 4.177 3.960 0.000 0.000 0.208 215 G HA3 0.217 4.177 3.960 0.000 0.000 0.208 215 G C 0.585 175.063 174.900 -0.703 0.000 1.152 215 G CA -0.131 44.869 45.100 -0.167 0.000 0.789 215 G HN 0.493 nan 8.290 nan 0.000 0.531 216 I N 1.847 121.978 120.570 -0.732 0.000 2.668 216 I HA 0.065 4.235 4.170 0.000 0.000 0.285 216 I C -1.884 173.857 176.117 -0.627 0.000 1.168 216 I CA -1.559 59.165 61.300 -0.960 0.000 1.424 216 I CB 0.843 38.563 38.000 -0.468 0.000 1.377 216 I HN -0.074 nan 8.210 nan 0.000 0.560 217 P HA -0.033 nan 4.420 nan 0.000 0.264 217 P C -0.220 176.880 177.300 -0.334 0.000 1.183 217 P CA 0.075 62.936 63.100 -0.399 0.000 0.763 217 P CB 0.339 31.811 31.700 -0.381 0.000 0.807 218 T N 0.857 115.251 114.554 -0.267 0.000 2.902 218 T HA 0.637 4.987 4.350 0.000 0.000 0.280 218 T C 0.439 175.001 174.700 -0.230 0.000 0.992 218 T CA -0.870 61.091 62.100 -0.231 0.000 1.015 218 T CB 0.482 69.249 68.868 -0.168 0.000 1.044 218 T HN 0.320 nan 8.240 nan 0.000 0.520 219 I N -1.019 119.421 120.570 -0.218 0.000 2.577 219 I HA 0.504 4.675 4.170 0.000 0.000 0.305 219 I C 1.020 177.067 176.117 -0.117 0.000 0.986 219 I CA -1.296 59.889 61.300 -0.192 0.000 1.189 219 I CB 1.577 39.437 38.000 -0.233 0.000 1.355 219 I HN 0.605 nan 8.210 nan 0.000 0.476 220 K N 1.983 122.328 120.400 -0.091 0.000 1.965 220 K HA -0.065 4.255 4.320 0.000 0.000 0.214 220 K C 1.033 177.616 176.600 -0.028 0.000 1.046 220 K CA 1.533 57.786 56.287 -0.057 0.000 0.944 220 K CB -0.205 32.266 32.500 -0.048 0.000 0.726 220 K HN 0.739 nan 8.250 nan 0.000 0.441 221 S N 1.370 117.066 115.700 -0.006 0.000 2.499 221 S HA 0.161 4.631 4.470 0.000 0.000 0.279 221 S C -1.876 172.764 174.600 0.068 0.000 1.219 221 S CA -1.732 56.483 58.200 0.024 0.000 1.062 221 S CB 1.154 64.372 63.200 0.031 0.000 0.978 221 S HN 0.017 nan 8.310 nan 0.000 0.489 222 P HA -0.002 nan 4.420 nan 0.000 0.234 222 P C 0.822 178.265 177.300 0.238 0.000 1.167 222 P CA 0.822 64.004 63.100 0.137 0.000 0.763 222 P CB -0.279 31.469 31.700 0.081 0.000 0.835 223 T N -3.594 111.048 114.554 0.148 0.000 3.044 223 T HA 0.205 4.555 4.350 0.000 0.000 0.260 223 T C 0.396 175.110 174.700 0.024 0.000 1.019 223 T CA -0.369 61.743 62.100 0.020 0.000 0.921 223 T CB -0.088 68.748 68.868 -0.052 0.000 1.053 223 T HN 0.339 nan 8.240 nan 0.000 0.533 224 E N -0.433 119.920 120.200 0.255 0.000 2.433 224 E HA 0.712 5.062 4.350 0.000 0.000 0.278 224 E C -1.922 174.865 176.600 0.310 0.000 0.976 224 E CA -1.281 55.288 56.400 0.280 0.000 0.793 224 E CB 2.210 31.976 29.700 0.110 0.000 1.311 224 E HN 0.010 nan 8.360 nan 0.000 0.460 225 V N 1.044 121.103 119.914 0.241 0.000 2.789 225 V HA 0.613 4.734 4.120 0.000 0.000 0.311 225 V C -0.598 175.512 176.094 0.027 0.000 1.073 225 V CA 0.181 62.491 62.300 0.016 0.000 0.921 225 V CB 2.060 33.776 31.823 -0.178 0.000 1.009 225 V HN 0.991 nan 8.190 nan 0.000 0.426 226 T N 3.621 118.159 114.554 -0.027 0.000 2.912 226 T HA 0.465 4.815 4.350 0.000 0.000 0.280 226 T C 1.213 175.910 174.700 -0.005 0.000 0.989 226 T CA -0.476 61.620 62.100 -0.006 0.000 0.995 226 T CB 1.315 70.169 68.868 -0.023 0.000 1.077 226 T HN 0.549 nan 8.240 nan 0.000 0.531 227 L N 0.362 121.596 121.223 0.018 0.000 2.046 227 L HA -0.013 4.327 4.340 0.000 0.000 0.208 227 L C 2.588 179.466 176.870 0.013 0.000 1.077 227 L CA 1.018 55.878 54.840 0.032 0.000 0.747 227 L CB -0.704 41.379 42.059 0.039 0.000 0.896 227 L HN 0.610 nan 8.230 nan 0.000 0.432 228 L N -0.006 121.210 121.223 -0.011 0.000 2.042 228 L HA -0.220 4.120 4.340 0.000 0.000 0.210 228 L C 2.367 179.150 176.870 -0.146 0.000 1.076 228 L CA 1.798 56.609 54.840 -0.048 0.000 0.749 228 L CB -0.463 41.558 42.059 -0.064 0.000 0.893 228 L HN 0.236 nan 8.230 nan 0.000 0.432 229 E N -0.678 119.432 120.200 -0.151 0.000 2.047 229 E HA -0.226 4.124 4.350 0.000 0.000 0.191 229 E C 2.068 178.550 176.600 -0.196 0.000 0.987 229 E CA 1.202 57.471 56.400 -0.218 0.000 0.799 229 E CB -0.195 29.375 29.700 -0.216 0.000 0.752 229 E HN 0.599 nan 8.360 nan 0.000 0.449 230 E N 0.878 121.012 120.200 -0.111 0.000 2.033 230 E HA -0.255 4.095 4.350 0.000 0.000 0.199 230 E C 1.798 178.418 176.600 0.033 0.000 1.011 230 E CA 1.643 58.041 56.400 -0.004 0.000 0.815 230 E CB -0.039 29.746 29.700 0.142 0.000 0.755 230 E HN 0.121 nan 8.360 nan 0.000 0.451 231 D N -0.035 120.388 120.400 0.038 0.000 2.104 231 D HA -0.149 4.491 4.640 0.000 0.000 0.194 231 D C 1.797 178.140 176.300 0.072 0.000 0.994 231 D CA 1.316 55.373 54.000 0.096 0.000 0.830 231 D CB 0.086 40.981 40.800 0.159 0.000 0.959 231 D HN 0.019 nan 8.370 nan 0.000 0.452 232 K N -0.272 120.057 120.400 -0.119 0.000 2.103 232 K HA -0.089 4.231 4.320 0.000 0.000 0.207 232 K C 2.148 178.676 176.600 -0.119 0.000 1.048 232 K CA 0.799 56.911 56.287 -0.293 0.000 0.930 232 K CB -0.030 32.078 32.500 -0.654 0.000 0.716 232 K HN 0.287 nan 8.250 nan 0.000 0.444 233 I N 0.275 120.769 120.570 -0.125 0.000 2.286 233 I HA -0.280 3.891 4.170 0.000 0.000 0.245 233 I C 2.320 178.463 176.117 0.044 0.000 1.104 233 I CA 0.715 61.953 61.300 -0.104 0.000 1.397 233 I CB -0.334 37.536 38.000 -0.218 0.000 1.072 233 I HN 0.226 nan 8.210 nan 0.000 0.417 234 C N 0.984 120.339 119.300 0.092 0.000 2.476 234 C HA -0.032 4.428 4.460 0.000 0.000 0.278 234 C C 3.034 178.097 174.990 0.122 0.000 1.274 234 C CA 0.953 60.044 59.018 0.123 0.000 1.713 234 C CB -1.645 26.173 27.740 0.131 0.000 2.039 234 C HN 0.640 nan 8.230 nan 0.000 0.484 235 G N -0.940 107.953 108.800 0.155 0.000 2.469 235 G HA2 -0.319 3.641 3.960 0.000 0.000 0.219 235 G HA3 -0.319 3.641 3.960 0.000 0.000 0.219 235 G C 1.432 176.440 174.900 0.179 0.000 1.150 235 G CA 1.268 46.477 45.100 0.181 0.000 0.763 235 G HN 0.594 nan 8.290 nan 0.000 0.561 236 Y N 1.104 121.445 120.300 0.068 0.000 2.145 236 Y HA -0.099 4.451 4.550 0.000 0.000 0.286 236 Y C 2.831 178.728 175.900 -0.006 0.000 1.145 236 Y CA 1.616 59.739 58.100 0.038 0.000 1.148 236 Y CB -0.264 38.185 38.460 -0.018 0.000 0.981 236 Y HN 0.038 nan 8.280 nan 0.000 0.507 237 V N 0.317 120.342 119.914 0.186 0.000 2.515 237 V HA -0.277 3.843 4.120 0.000 0.000 0.250 237 V C 2.580 178.652 176.094 -0.036 0.000 1.058 237 V CA 1.610 63.939 62.300 0.048 0.000 1.064 237 V CB -1.425 30.417 31.823 0.031 0.000 0.675 237 V HN 0.564 nan 8.190 nan 0.000 0.461 238 A N 0.620 123.434 122.820 -0.009 0.000 1.897 238 A HA -0.002 4.318 4.320 0.000 0.000 0.215 238 A C 2.434 179.973 177.584 -0.075 0.000 1.181 238 A CA 1.551 53.569 52.037 -0.032 0.000 0.620 238 A CB -1.157 17.840 19.000 -0.005 0.000 0.821 238 A HN 0.506 nan 8.150 nan 0.000 0.443 239 G N -0.311 108.447 108.800 -0.071 0.000 2.485 239 G HA2 -0.054 3.906 3.960 0.000 0.000 0.221 239 G HA3 -0.054 3.906 3.960 0.000 0.000 0.221 239 G C 1.450 176.269 174.900 -0.136 0.000 1.115 239 G CA 1.279 46.331 45.100 -0.080 0.000 0.751 239 G HN 0.712 nan 8.290 nan 0.000 0.567 240 G N 0.906 109.610 108.800 -0.160 0.000 2.432 240 G HA2 -0.158 3.802 3.960 0.000 0.000 0.219 240 G HA3 -0.158 3.802 3.960 0.000 0.000 0.219 240 G C 1.763 176.596 174.900 -0.111 0.000 1.135 240 G CA 0.721 45.740 45.100 -0.134 0.000 0.767 240 G HN 0.452 nan 8.290 nan 0.000 0.550 241 L N -0.472 120.679 121.223 -0.119 0.000 2.021 241 L HA -0.175 4.165 4.340 0.000 0.000 0.215 241 L C 2.869 179.653 176.870 -0.144 0.000 1.074 241 L CA 2.004 56.781 54.840 -0.105 0.000 0.760 241 L CB -0.279 41.722 42.059 -0.096 0.000 0.889 241 L HN 0.367 nan 8.230 nan 0.000 0.433 242 M N -1.743 117.699 119.600 -0.264 0.000 2.276 242 M HA -0.136 4.344 4.480 0.000 0.000 0.262 242 M C 1.959 178.069 176.300 -0.317 0.000 1.098 242 M CA 1.451 56.525 55.300 -0.377 0.000 1.167 242 M CB 0.027 32.217 32.600 -0.685 0.000 1.337 242 M HN 0.035 nan 8.290 nan 0.000 0.446 243 Y N 0.063 120.325 120.300 -0.063 0.000 2.583 243 Y HA 0.246 4.796 4.550 0.000 0.000 0.293 243 Y C 1.963 177.829 175.900 -0.057 0.000 1.157 243 Y CA 0.563 58.625 58.100 -0.063 0.000 1.315 243 Y CB -0.799 37.608 38.460 -0.088 0.000 1.021 243 Y HN 0.372 nan 8.280 nan 0.000 0.536 244 A N -0.912 121.937 122.820 0.048 0.000 2.431 244 A HA 0.547 4.867 4.320 0.000 0.000 0.239 244 A C 2.187 179.787 177.584 0.026 0.000 1.230 244 A CA 0.520 52.578 52.037 0.034 0.000 0.928 244 A CB -0.510 18.495 19.000 0.008 0.000 1.006 244 A HN 0.235 nan 8.150 nan 0.000 0.520 245 A N 1.734 124.562 122.820 0.014 0.000 1.940 245 A HA -0.143 4.177 4.320 0.000 0.000 0.221 245 A C 0.150 177.748 177.584 0.023 0.000 1.190 245 A CA 2.365 54.407 52.037 0.009 0.000 0.647 245 A CB -1.616 17.382 19.000 -0.004 0.000 0.821 245 A HN 0.443 nan 8.150 nan 0.000 0.457 246 P HA -0.089 nan 4.420 nan 0.000 0.218 246 P C 1.133 178.453 177.300 0.034 0.000 1.149 246 P CA 1.415 64.534 63.100 0.032 0.000 0.817 246 P CB -0.007 31.714 31.700 0.036 0.000 0.785 247 K N -0.970 119.453 120.400 0.039 0.000 2.305 247 K HA -0.001 4.319 4.320 0.000 0.000 0.199 247 K C 1.190 177.818 176.600 0.048 0.000 1.047 247 K CA 0.021 56.334 56.287 0.044 0.000 0.976 247 K CB -0.035 32.495 32.500 0.050 0.000 0.765 247 K HN 0.028 nan 8.250 nan 0.000 0.474 248 R N 1.801 122.328 120.500 0.044 0.000 2.590 248 R HA 0.012 4.352 4.340 0.000 0.000 0.274 248 R C -0.392 175.938 176.300 0.050 0.000 1.061 248 R CA 0.041 56.172 56.100 0.052 0.000 1.081 248 R CB 0.547 30.873 30.300 0.044 0.000 0.984 248 R HN -0.240 nan 8.270 nan 0.000 0.448 249 K N 1.616 122.054 120.400 0.063 0.000 2.090 249 K HA 0.173 4.493 4.320 0.000 0.000 0.249 249 K C -0.066 176.560 176.600 0.043 0.000 0.995 249 K CA -0.354 55.964 56.287 0.051 0.000 0.914 249 K CB 1.584 34.117 32.500 0.056 0.000 1.057 249 K HN 0.882 nan 8.250 nan 0.000 0.462 250 S N -0.846 114.871 115.700 0.029 0.000 2.608 250 S HA 0.073 4.543 4.470 0.000 0.000 0.261 250 S C 1.496 176.104 174.600 0.014 0.000 1.314 250 S CA -0.777 57.435 58.200 0.020 0.000 0.992 250 S CB 0.606 63.814 63.200 0.014 0.000 0.935 250 S HN 0.246 nan 8.310 nan 0.000 0.564 251 V N 1.150 121.068 119.914 0.007 0.000 2.626 251 V HA -0.111 4.009 4.120 0.000 0.000 0.252 251 V C 2.294 178.383 176.094 -0.008 0.000 1.067 251 V CA 1.399 63.697 62.300 -0.003 0.000 1.081 251 V CB -0.883 30.938 31.823 -0.003 0.000 0.686 251 V HN 0.777 nan 8.190 nan 0.000 0.468 252 V N 0.183 120.096 119.914 -0.003 0.000 2.488 252 V HA -0.099 4.021 4.120 0.000 0.000 0.246 252 V C 2.645 178.737 176.094 -0.003 0.000 1.046 252 V CA 1.615 63.913 62.300 -0.004 0.000 1.053 252 V CB -0.783 31.040 31.823 -0.000 0.000 0.679 252 V HN 0.534 nan 8.190 nan 0.000 0.458 253 A N 0.167 122.989 122.820 0.002 0.000 1.969 253 A HA -0.032 4.288 4.320 0.000 0.000 0.218 253 A C 2.350 179.935 177.584 0.000 0.000 1.169 253 A CA 1.773 53.814 52.037 0.006 0.000 0.635 253 A CB -0.576 18.434 19.000 0.016 0.000 0.810 253 A HN 0.541 nan 8.150 nan 0.000 0.445 254 A N -0.867 121.947 122.820 -0.009 0.000 2.066 254 A HA 0.087 4.407 4.320 0.000 0.000 0.218 254 A C 1.843 179.399 177.584 -0.048 0.000 1.157 254 A CA 1.166 53.180 52.037 -0.038 0.000 0.670 254 A CB -0.442 18.514 19.000 -0.073 0.000 0.804 254 A HN 0.489 nan 8.150 nan 0.000 0.453 255 M N -0.363 119.218 119.600 -0.032 0.000 2.652 255 M HA 0.268 4.748 4.480 0.000 0.000 0.226 255 M C -0.902 175.388 176.300 -0.017 0.000 1.244 255 M CA 0.154 55.438 55.300 -0.028 0.000 0.986 255 M CB -0.161 32.426 32.600 -0.022 0.000 1.666 255 M HN 0.219 nan 8.290 nan 0.000 0.460 256 L N 0.000 121.215 121.223 -0.014 0.000 2.949 256 L HA 0.000 4.340 4.340 0.000 0.000 0.249 256 L CA 0.000 54.836 54.840 -0.007 0.000 0.813 256 L CB 0.000 42.058 42.059 -0.002 0.000 0.961 256 L HN 0.000 nan 8.230 nan 0.000 0.502