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 1uwz_1_B DATA FIRST_RESID 1 DATA SEQUENCE MNRQELITEA LKARDMAYAP YSKFQVGAAL LTKDGKVYRG CNIENAAYSM DATA SEQUENCE CNCAEATALF KAVSEGDTEF QMLAVAADTP GPVSPCGACR QVISELCTKD DATA SEQUENCE VIVVLTNLQG QIKEMTVEEL LPGAFSSEDL 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.305 176.300 0.008 0.000 1.140 1 M CA 0.000 55.303 55.300 0.005 0.000 0.988 1 M CB 0.000 32.605 32.600 0.008 0.000 1.302 2 N N 1.414 120.118 118.700 0.006 0.000 2.364 2 N HA 0.448 5.188 4.740 0.000 0.000 0.264 2 N C 0.843 176.357 175.510 0.006 0.000 1.263 2 N CA -0.059 52.995 53.050 0.006 0.000 0.959 2 N CB 0.338 38.828 38.487 0.004 0.000 1.204 2 N HN 0.640 nan 8.380 nan 0.000 0.550 3 R N -1.572 118.931 120.500 0.006 0.000 2.115 3 R HA -0.133 4.207 4.340 0.000 0.000 0.230 3 R C 1.591 177.891 176.300 0.000 0.000 1.111 3 R CA 0.889 56.991 56.100 0.004 0.000 0.976 3 R CB -0.416 29.887 30.300 0.005 0.000 0.870 3 R HN 0.650 nan 8.270 nan 0.000 0.445 4 Q N 1.522 121.322 119.800 -0.000 0.000 2.124 4 Q HA -0.174 4.166 4.340 0.000 0.000 0.202 4 Q C 1.457 177.454 176.000 -0.005 0.000 0.977 4 Q CA 2.000 57.801 55.803 -0.003 0.000 0.850 4 Q CB 0.042 28.778 28.738 -0.003 0.000 0.901 4 Q HN 0.652 nan 8.270 nan 0.000 0.429 5 E N 0.050 120.248 120.200 -0.004 0.000 2.152 5 E HA -0.147 4.203 4.350 0.000 0.000 0.192 5 E C 1.970 178.566 176.600 -0.006 0.000 0.983 5 E CA 0.597 56.994 56.400 -0.005 0.000 0.818 5 E CB -0.003 29.695 29.700 -0.004 0.000 0.758 5 E HN 0.151 nan 8.360 nan 0.000 0.467 6 L N 0.927 122.148 121.223 -0.003 0.000 2.156 6 L HA -0.063 4.277 4.340 0.000 0.000 0.208 6 L C 1.940 178.805 176.870 -0.009 0.000 1.095 6 L CA 1.265 56.103 54.840 -0.003 0.000 0.770 6 L CB -0.069 41.992 42.059 0.003 0.000 0.914 6 L HN 0.100 nan 8.230 nan 0.000 0.439 7 I N -0.658 119.906 120.570 -0.010 0.000 2.286 7 I HA -0.310 3.860 4.170 0.000 0.000 0.248 7 I C 2.368 178.475 176.117 -0.017 0.000 1.115 7 I CA 1.706 62.997 61.300 -0.014 0.000 1.392 7 I CB -0.631 37.362 38.000 -0.012 0.000 1.065 7 I HN 0.460 nan 8.210 nan 0.000 0.418 8 T N -2.032 112.513 114.554 -0.015 0.000 2.867 8 T HA -0.141 4.210 4.350 0.000 0.000 0.268 8 T C 1.745 176.434 174.700 -0.019 0.000 1.057 8 T CA 0.896 62.986 62.100 -0.017 0.000 1.136 8 T CB -0.235 68.624 68.868 -0.014 0.000 0.874 8 T HN 0.226 nan 8.240 nan 0.000 0.466 9 E N 1.742 121.931 120.200 -0.018 0.000 2.051 9 E HA 0.009 4.359 4.350 0.000 0.000 0.192 9 E C 2.668 179.255 176.600 -0.021 0.000 0.991 9 E CA 1.378 57.767 56.400 -0.019 0.000 0.799 9 E CB -0.752 28.938 29.700 -0.017 0.000 0.748 9 E HN 0.691 nan 8.360 nan 0.000 0.449 10 A N 1.202 124.008 122.820 -0.023 0.000 1.933 10 A HA -0.134 4.186 4.320 0.000 0.000 0.218 10 A C 2.397 179.958 177.584 -0.038 0.000 1.175 10 A CA 1.033 53.051 52.037 -0.031 0.000 0.628 10 A CB -0.697 18.282 19.000 -0.033 0.000 0.814 10 A HN 0.179 nan 8.150 nan 0.000 0.444 11 L N -0.838 120.364 121.223 -0.035 0.000 2.083 11 L HA -0.212 4.128 4.340 0.000 0.000 0.209 11 L C 2.577 179.425 176.870 -0.037 0.000 1.083 11 L CA 1.711 56.527 54.840 -0.040 0.000 0.752 11 L CB -0.415 41.625 42.059 -0.033 0.000 0.899 11 L HN 0.379 nan 8.230 nan 0.000 0.433 12 K N -0.050 120.333 120.400 -0.029 0.000 2.062 12 K HA -0.068 4.252 4.320 0.000 0.000 0.205 12 K C 2.273 178.859 176.600 -0.024 0.000 1.051 12 K CA 1.152 57.425 56.287 -0.025 0.000 0.941 12 K CB -0.224 32.264 32.500 -0.020 0.000 0.719 12 K HN 0.240 nan 8.250 nan 0.000 0.440 13 A N 1.868 124.673 122.820 -0.025 0.000 1.940 13 A HA -0.219 4.101 4.320 0.000 0.000 0.219 13 A C 2.101 179.667 177.584 -0.029 0.000 1.176 13 A CA 1.591 53.616 52.037 -0.021 0.000 0.631 13 A CB -0.539 18.449 19.000 -0.020 0.000 0.814 13 A HN 0.258 nan 8.150 nan 0.000 0.446 14 R N -0.230 120.242 120.500 -0.046 0.000 2.127 14 R HA -0.179 4.161 4.340 0.000 0.000 0.238 14 R C 0.824 177.090 176.300 -0.056 0.000 1.134 14 R CA 1.802 57.861 56.100 -0.067 0.000 0.975 14 R CB -0.337 29.908 30.300 -0.092 0.000 0.865 14 R HN 0.425 nan 8.270 nan 0.000 0.447 15 D N -0.115 120.261 120.400 -0.040 0.000 2.348 15 D HA -0.105 4.535 4.640 0.000 0.000 0.216 15 D C 1.295 177.588 176.300 -0.012 0.000 0.970 15 D CA 0.714 54.696 54.000 -0.029 0.000 0.889 15 D CB 0.157 40.943 40.800 -0.024 0.000 0.912 15 D HN 0.286 nan 8.370 nan 0.000 0.524 16 M N 0.262 119.859 119.600 -0.005 0.000 2.556 16 M HA 0.182 4.662 4.480 0.000 0.000 0.245 16 M C 0.819 177.142 176.300 0.038 0.000 1.128 16 M CA -0.231 55.078 55.300 0.015 0.000 1.069 16 M CB -0.745 31.864 32.600 0.015 0.000 1.469 16 M HN -0.201 nan 8.290 nan 0.000 0.494 17 A N 0.817 123.649 122.820 0.019 0.000 2.587 17 A HA 0.018 4.338 4.320 0.000 0.000 0.235 17 A C -0.582 177.059 177.584 0.094 0.000 1.044 17 A CA 0.295 52.353 52.037 0.035 0.000 0.754 17 A CB -0.419 18.564 19.000 -0.029 0.000 0.968 17 A HN 0.453 nan 8.150 nan 0.000 0.509 18 Y N 2.240 122.538 120.300 -0.004 0.000 2.721 18 Y HA 0.501 5.051 4.550 0.000 0.000 0.328 18 Y C 0.243 176.154 175.900 0.018 0.000 1.003 18 Y CA -0.651 57.452 58.100 0.004 0.000 1.275 18 Y CB 0.486 38.961 38.460 0.024 0.000 1.097 18 Y HN 0.750 nan 8.280 nan 0.000 0.514 19 A N 8.134 130.751 122.820 -0.339 0.000 3.355 19 A HA 0.394 4.714 4.320 0.000 0.000 0.290 19 A C -2.272 175.095 177.584 -0.361 0.000 0.973 19 A CA -1.031 50.826 52.037 -0.300 0.000 0.933 19 A CB 0.185 19.122 19.000 -0.105 0.000 1.138 19 A HN 0.540 nan 8.150 nan 0.000 0.490 20 P HA -0.125 nan 4.420 nan 0.000 0.226 20 P C 0.596 177.534 177.300 -0.603 0.000 1.153 20 P CA 1.193 63.927 63.100 -0.609 0.000 0.777 20 P CB 0.035 31.280 31.700 -0.758 0.000 0.794 21 Y N 1.128 121.321 120.300 -0.179 0.000 2.230 21 Y HA -0.055 4.495 4.550 0.000 0.000 0.294 21 Y C 2.989 178.824 175.900 -0.109 0.000 1.120 21 Y CA 1.578 59.613 58.100 -0.108 0.000 1.129 21 Y CB -0.971 37.389 38.460 -0.167 0.000 1.040 21 Y HN 0.031 nan 8.280 nan 0.000 0.519 22 S N -0.674 115.014 115.700 -0.019 0.000 2.478 22 S HA 0.029 4.500 4.470 0.000 0.000 0.222 22 S C 0.862 175.483 174.600 0.035 0.000 1.008 22 S CA 0.459 58.653 58.200 -0.010 0.000 0.928 22 S CB -0.152 63.040 63.200 -0.014 0.000 0.781 22 S HN 0.256 nan 8.310 nan 0.000 0.518 23 K N -0.183 120.215 120.400 -0.004 0.000 3.160 23 K HA -0.148 4.173 4.320 0.000 0.000 0.280 23 K C -0.758 175.893 176.600 0.086 0.000 1.154 23 K CA 0.891 57.178 56.287 -0.000 0.000 0.822 23 K CB -2.446 30.053 32.500 -0.001 0.000 1.239 23 K HN 0.599 nan 8.250 nan 0.000 0.489 24 F N 1.790 121.696 119.950 -0.074 0.000 2.359 24 F HA 0.300 4.827 4.527 0.000 0.000 0.369 24 F C -0.038 175.729 175.800 -0.055 0.000 1.084 24 F CA -0.550 57.416 58.000 -0.057 0.000 1.096 24 F CB 0.720 39.687 39.000 -0.054 0.000 1.335 24 F HN -0.023 nan 8.300 nan 0.000 0.457 25 Q N 4.384 123.957 119.800 -0.377 0.000 2.261 25 Q HA 0.608 4.948 4.340 0.000 0.000 0.252 25 Q C -1.026 174.678 176.000 -0.492 0.000 0.915 25 Q CA -0.744 54.865 55.803 -0.324 0.000 0.915 25 Q CB 2.464 31.085 28.738 -0.195 0.000 1.204 25 Q HN 0.440 nan 8.270 nan 0.000 0.421 26 V N 1.029 120.756 119.914 -0.311 0.000 2.735 26 V HA 0.788 4.908 4.120 0.000 0.000 0.310 26 V C 0.087 176.098 176.094 -0.138 0.000 1.061 26 V CA -0.810 61.336 62.300 -0.258 0.000 0.913 26 V CB 2.107 33.833 31.823 -0.162 0.000 1.005 26 V HN 0.883 nan 8.190 nan 0.000 0.428 27 G N 1.610 110.340 108.800 -0.116 0.000 2.524 27 G HA2 0.845 4.805 3.960 0.000 0.000 0.310 27 G HA3 0.845 4.805 3.960 0.000 0.000 0.310 27 G C -1.076 173.786 174.900 -0.063 0.000 1.279 27 G CA -0.301 44.753 45.100 -0.076 0.000 0.974 27 G HN 1.183 nan 8.290 nan 0.000 0.484 28 A N -0.135 122.653 122.820 -0.053 0.000 2.515 28 A HA 0.957 5.277 4.320 0.000 0.000 0.298 28 A C -0.527 177.034 177.584 -0.038 0.000 1.059 28 A CA -0.212 51.793 52.037 -0.054 0.000 0.698 28 A CB 1.894 20.849 19.000 -0.075 0.000 1.289 28 A HN 2.178 nan 8.150 nan 0.000 0.404 29 A N 1.194 123.993 122.820 -0.034 0.000 2.385 29 A HA 0.638 4.958 4.320 0.000 0.000 0.290 29 A C -1.417 176.158 177.584 -0.015 0.000 1.094 29 A CA -0.357 51.672 52.037 -0.014 0.000 0.729 29 A CB 0.916 19.910 19.000 -0.011 0.000 1.194 29 A HN 1.612 nan 8.150 nan 0.000 0.442 30 L N 3.163 124.390 121.223 0.007 0.000 2.272 30 L HA 0.710 5.050 4.340 0.000 0.000 0.289 30 L C -1.013 175.920 176.870 0.104 0.000 1.032 30 L CA -0.686 54.147 54.840 -0.011 0.000 0.810 30 L CB 1.306 43.284 42.059 -0.136 0.000 1.205 30 L HN 0.649 nan 8.230 nan 0.000 0.422 31 L N 5.367 126.655 121.223 0.108 0.000 2.282 31 L HA 0.605 4.945 4.340 0.000 0.000 0.288 31 L C 0.377 177.400 176.870 0.254 0.000 1.033 31 L CA 0.154 55.082 54.840 0.147 0.000 0.807 31 L CB 1.349 43.461 42.059 0.088 0.000 1.209 31 L HN 0.866 nan 8.230 nan 0.000 0.423 32 T N 1.052 115.773 114.554 0.278 0.000 2.847 32 T HA 0.327 4.677 4.350 0.000 0.000 0.279 32 T C 1.110 175.888 174.700 0.130 0.000 0.984 32 T CA -0.638 61.629 62.100 0.277 0.000 0.988 32 T CB 0.839 69.868 68.868 0.268 0.000 1.040 32 T HN 0.548 nan 8.240 nan 0.000 0.528 33 K N 0.597 121.033 120.400 0.059 0.000 2.057 33 K HA -0.088 4.232 4.320 0.000 0.000 0.207 33 K C 1.444 178.062 176.600 0.030 0.000 1.049 33 K CA 1.336 57.640 56.287 0.028 0.000 0.931 33 K CB -0.497 31.996 32.500 -0.012 0.000 0.714 33 K HN 0.639 nan 8.250 nan 0.000 0.440 34 D N -0.169 120.251 120.400 0.033 0.000 2.363 34 D HA 0.004 4.644 4.640 0.000 0.000 0.226 34 D C 0.937 177.255 176.300 0.030 0.000 1.020 34 D CA 0.837 54.854 54.000 0.028 0.000 0.892 34 D CB 0.203 41.019 40.800 0.028 0.000 0.900 34 D HN 0.428 nan 8.370 nan 0.000 0.531 35 G N 1.588 110.415 108.800 0.044 0.000 2.141 35 G HA2 -0.300 3.660 3.960 0.000 0.000 0.242 35 G HA3 -0.300 3.660 3.960 0.000 0.000 0.242 35 G C 0.383 175.295 174.900 0.020 0.000 0.982 35 G CA 0.167 45.286 45.100 0.033 0.000 0.662 35 G HN 0.385 nan 8.290 nan 0.000 0.527 36 K N 0.188 120.607 120.400 0.031 0.000 2.144 36 K HA 0.621 4.941 4.320 0.000 0.000 0.270 36 K C -0.073 176.498 176.600 -0.047 0.000 1.005 36 K CA -0.561 55.702 56.287 -0.040 0.000 0.932 36 K CB 1.135 33.598 32.500 -0.061 0.000 1.021 36 K HN 0.033 nan 8.250 nan 0.000 0.462 37 V N 4.404 124.221 119.914 -0.162 0.000 2.495 37 V HA 0.309 4.429 4.120 0.000 0.000 0.298 37 V C -1.286 174.648 176.094 -0.268 0.000 1.031 37 V CA -0.745 61.488 62.300 -0.112 0.000 0.871 37 V CB 1.094 32.879 31.823 -0.062 0.000 0.988 37 V HN 0.656 nan 8.190 nan 0.000 0.432 38 Y N 3.746 124.053 120.300 0.011 0.000 2.335 38 Y HA 0.594 5.144 4.550 0.000 0.000 0.338 38 Y C 0.632 176.516 175.900 -0.027 0.000 0.977 38 Y CA -0.619 57.480 58.100 -0.001 0.000 1.114 38 Y CB 1.570 40.031 38.460 0.001 0.000 1.182 38 Y HN 0.483 nan 8.280 nan 0.000 0.463 39 R N 1.644 122.204 120.500 0.100 0.000 2.457 39 R HA 0.747 5.087 4.340 0.000 0.000 0.284 39 R C -0.049 176.278 176.300 0.044 0.000 1.024 39 R CA -0.741 55.386 56.100 0.044 0.000 1.025 39 R CB 1.328 31.637 30.300 0.016 0.000 1.063 39 R HN 0.866 nan 8.270 nan 0.000 0.493 40 G N 0.276 109.078 108.800 0.005 0.000 2.660 40 G HA2 0.599 4.560 3.960 0.000 0.000 0.294 40 G HA3 0.599 4.560 3.960 0.000 0.000 0.294 40 G C -1.124 173.764 174.900 -0.020 0.000 1.369 40 G CA -0.555 44.538 45.100 -0.011 0.000 0.912 40 G HN 0.842 nan 8.290 nan 0.000 0.479 41 C N 0.344 119.638 119.300 -0.010 0.000 3.239 41 C HA 0.789 5.249 4.460 0.000 0.000 0.317 41 C C -0.464 174.531 174.990 0.008 0.000 1.310 41 C CA -1.473 57.538 59.018 -0.010 0.000 1.371 41 C CB 1.346 29.089 27.740 0.004 0.000 1.714 41 C HN 0.938 nan 8.230 nan 0.000 0.473 42 N N 0.912 119.615 118.700 0.004 0.000 2.525 42 N HA 0.558 5.298 4.740 0.000 0.000 0.271 42 N C -1.021 174.539 175.510 0.083 0.000 1.194 42 N CA -0.259 52.811 53.050 0.034 0.000 0.964 42 N CB 0.733 39.238 38.487 0.029 0.000 1.126 42 N HN 0.875 nan 8.380 nan 0.000 0.452 43 I N 0.356 121.000 120.570 0.123 0.000 2.497 43 I HA 0.198 4.368 4.170 0.000 0.000 0.284 43 I C 0.112 176.365 176.117 0.227 0.000 1.060 43 I CA -0.567 60.876 61.300 0.237 0.000 1.071 43 I CB 1.592 39.725 38.000 0.221 0.000 1.216 43 I HN 0.434 nan 8.210 nan 0.000 0.442 44 E N 4.680 125.013 120.200 0.221 0.000 2.330 44 E HA 0.425 4.775 4.350 0.000 0.000 0.256 44 E C -0.575 176.203 176.600 0.296 0.000 1.146 44 E CA -0.832 55.668 56.400 0.166 0.000 0.945 44 E CB 1.364 31.131 29.700 0.111 0.000 1.182 44 E HN 0.437 nan 8.360 nan 0.000 0.480 45 N N -1.107 117.651 118.700 0.096 0.000 2.396 45 N HA 0.179 4.919 4.740 0.000 0.000 0.275 45 N C -0.316 174.908 175.510 -0.476 0.000 1.218 45 N CA -0.032 53.031 53.050 0.023 0.000 0.812 45 N CB 1.858 40.377 38.487 0.055 0.000 1.592 45 N HN 0.447 nan 8.380 nan 0.000 0.480 46 A N 1.771 124.325 122.820 -0.443 0.000 1.978 46 A HA 0.067 4.387 4.320 0.000 0.000 0.220 46 A C 0.959 178.409 177.584 -0.223 0.000 1.170 46 A CA 1.720 53.439 52.037 -0.529 0.000 0.636 46 A CB -0.440 18.510 19.000 -0.083 0.000 0.810 46 A HN 0.649 nan 8.150 nan 0.000 0.448 47 A N -0.789 121.973 122.820 -0.097 0.000 2.506 47 A HA 0.540 4.860 4.320 0.000 0.000 0.320 47 A C 0.565 178.193 177.584 0.073 0.000 1.424 47 A CA -0.625 51.391 52.037 -0.036 0.000 1.044 47 A CB -0.607 18.382 19.000 -0.020 0.000 1.140 47 A HN 0.521 nan 8.150 nan 0.000 0.538 48 Y N 1.834 122.037 120.300 -0.163 0.000 2.132 48 Y HA -0.366 4.184 4.550 0.000 0.000 0.280 48 Y C 2.842 178.706 175.900 -0.059 0.000 1.193 48 Y CA 1.416 59.444 58.100 -0.120 0.000 1.157 48 Y CB -0.096 38.309 38.460 -0.092 0.000 0.966 48 Y HN 0.820 nan 8.280 nan 0.000 0.511 49 S N -0.481 115.291 115.700 0.121 0.000 2.469 49 S HA -0.207 4.263 4.470 0.000 0.000 0.238 49 S C 1.462 176.094 174.600 0.053 0.000 0.998 49 S CA 1.203 59.443 58.200 0.067 0.000 0.957 49 S CB -0.329 62.895 63.200 0.040 0.000 0.764 49 S HN 0.338 nan 8.310 nan 0.000 0.514 50 M N 1.256 120.888 119.600 0.053 0.000 2.561 50 M HA 0.335 4.816 4.480 0.000 0.000 0.238 50 M C 0.236 176.573 176.300 0.063 0.000 1.131 50 M CA -0.922 54.409 55.300 0.052 0.000 1.046 50 M CB -0.688 31.941 32.600 0.047 0.000 1.532 50 M HN 0.297 nan 8.290 nan 0.000 0.497 51 C N 1.654 120.982 119.300 0.047 0.000 2.657 51 C HA 0.150 4.610 4.460 0.000 0.000 0.420 51 C C 0.871 175.901 174.990 0.068 0.000 1.323 51 C CA -0.670 58.376 59.018 0.046 0.000 1.894 51 C CB -1.179 26.554 27.740 -0.011 0.000 2.681 51 C HN 0.447 nan 8.230 nan 0.000 0.613 52 N N 0.713 119.465 118.700 0.087 0.000 2.321 52 N HA 0.515 5.256 4.740 0.000 0.000 0.299 52 N C -0.811 174.733 175.510 0.057 0.000 1.048 52 N CA -0.380 52.727 53.050 0.095 0.000 0.836 52 N CB 0.797 39.370 38.487 0.142 0.000 1.269 52 N HN 0.740 nan 8.380 nan 0.000 0.486 53 C N 1.720 121.031 119.300 0.019 0.000 2.443 53 C HA 0.576 5.036 4.460 0.000 0.000 0.369 53 C C 2.161 177.118 174.990 -0.054 0.000 1.241 53 C CA -0.408 58.604 59.018 -0.010 0.000 2.413 53 C CB 0.394 28.123 27.740 -0.018 0.000 2.451 53 C HN 0.921 nan 8.230 nan 0.000 0.595 54 A N 1.199 123.992 122.820 -0.046 0.000 1.883 54 A HA -0.177 4.143 4.320 0.000 0.000 0.217 54 A C 1.882 179.396 177.584 -0.116 0.000 1.186 54 A CA 2.125 54.123 52.037 -0.065 0.000 0.624 54 A CB -0.627 18.337 19.000 -0.059 0.000 0.822 54 A HN 0.943 nan 8.150 nan 0.000 0.444 55 E N 0.195 120.318 120.200 -0.129 0.000 2.058 55 E HA -0.099 4.251 4.350 0.000 0.000 0.194 55 E C 2.232 178.648 176.600 -0.307 0.000 0.997 55 E CA 1.533 57.826 56.400 -0.178 0.000 0.801 55 E CB -0.523 29.091 29.700 -0.144 0.000 0.746 55 E HN 0.604 nan 8.360 nan 0.000 0.450 56 A N 0.420 123.007 122.820 -0.388 0.000 1.902 56 A HA -0.205 4.115 4.320 0.000 0.000 0.217 56 A C 2.398 179.427 177.584 -0.925 0.000 1.181 56 A CA 2.048 53.583 52.037 -0.836 0.000 0.623 56 A CB -1.087 17.480 19.000 -0.721 0.000 0.818 56 A HN 0.268 nan 8.150 nan 0.000 0.443 57 T N 0.310 114.635 114.554 -0.382 0.000 2.720 57 T HA -0.081 4.269 4.350 0.000 0.000 0.268 57 T C 2.205 176.838 174.700 -0.112 0.000 1.037 57 T CA 1.755 63.777 62.100 -0.129 0.000 1.144 57 T CB -0.460 68.395 68.868 -0.023 0.000 0.864 57 T HN 0.612 nan 8.240 nan 0.000 0.444 58 A N 0.980 123.707 122.820 -0.155 0.000 1.877 58 A HA 0.031 4.351 4.320 0.000 0.000 0.216 58 A C 2.315 179.778 177.584 -0.202 0.000 1.186 58 A CA 1.205 53.174 52.037 -0.112 0.000 0.620 58 A CB -0.834 18.099 19.000 -0.112 0.000 0.822 58 A HN 0.465 nan 8.150 nan 0.000 0.443 59 L N -1.619 119.411 121.223 -0.322 0.000 2.056 59 L HA -0.146 4.194 4.340 0.000 0.000 0.207 59 L C 2.553 179.375 176.870 -0.080 0.000 1.078 59 L CA 1.305 55.944 54.840 -0.335 0.000 0.749 59 L CB -0.545 41.290 42.059 -0.373 0.000 0.901 59 L HN 0.475 nan 8.230 nan 0.000 0.433 60 F N 0.137 120.028 119.950 -0.099 0.000 2.134 60 F HA -0.267 4.260 4.527 0.000 0.000 0.299 60 F C 2.748 178.497 175.800 -0.085 0.000 1.097 60 F CA 0.899 58.861 58.000 -0.063 0.000 1.264 60 F CB -0.184 38.796 39.000 -0.033 0.000 1.001 60 F HN 0.055 nan 8.300 nan 0.000 0.479 61 K N 1.068 121.519 120.400 0.085 0.000 2.002 61 K HA -0.191 4.129 4.320 0.000 0.000 0.209 61 K C 2.259 178.709 176.600 -0.250 0.000 1.048 61 K CA 1.336 57.621 56.287 -0.003 0.000 0.930 61 K CB -0.335 32.204 32.500 0.065 0.000 0.714 61 K HN 0.160 nan 8.250 nan 0.000 0.438 62 A N 0.786 123.264 122.820 -0.569 0.000 1.865 62 A HA -0.131 4.189 4.320 0.000 0.000 0.217 62 A C 2.295 179.712 177.584 -0.278 0.000 1.191 62 A CA 1.889 53.344 52.037 -0.969 0.000 0.623 62 A CB -0.873 17.731 19.000 -0.660 0.000 0.826 62 A HN 0.198 nan 8.150 nan 0.000 0.444 63 V N 1.153 121.046 119.914 -0.034 0.000 2.392 63 V HA -0.260 3.861 4.120 0.000 0.000 0.249 63 V C 2.968 179.073 176.094 0.018 0.000 1.059 63 V CA 2.432 64.770 62.300 0.064 0.000 1.051 63 V CB -0.988 30.915 31.823 0.133 0.000 0.658 63 V HN 0.837 nan 8.190 nan 0.000 0.455 64 S N -0.381 115.322 115.700 0.006 0.000 2.447 64 S HA -0.149 4.321 4.470 0.000 0.000 0.233 64 S C 1.622 176.231 174.600 0.015 0.000 1.006 64 S CA 1.091 59.297 58.200 0.010 0.000 0.957 64 S CB -0.283 62.928 63.200 0.018 0.000 0.773 64 S HN 0.623 nan 8.310 nan 0.000 0.507 65 E N 0.800 121.001 120.200 0.002 0.000 2.478 65 E HA 0.226 4.576 4.350 0.000 0.000 0.194 65 E C 1.487 178.120 176.600 0.054 0.000 1.045 65 E CA 0.630 57.063 56.400 0.056 0.000 0.868 65 E CB 0.019 29.803 29.700 0.141 0.000 0.885 65 E HN 0.722 nan 8.360 nan 0.000 0.505 66 G N 1.516 110.331 108.800 0.025 0.000 2.179 66 G HA2 -0.187 3.773 3.960 0.000 0.000 0.220 66 G HA3 -0.187 3.773 3.960 0.000 0.000 0.220 66 G C -0.199 174.709 174.900 0.013 0.000 0.990 66 G CA -0.076 45.037 45.100 0.022 0.000 0.646 66 G HN 0.156 nan 8.290 nan 0.000 0.517 67 D N 0.960 121.374 120.400 0.023 0.000 2.316 67 D HA 0.549 5.189 4.640 0.000 0.000 0.245 67 D C 1.431 177.682 176.300 -0.082 0.000 1.171 67 D CA 0.868 54.877 54.000 0.016 0.000 0.856 67 D CB 1.306 42.209 40.800 0.171 0.000 1.090 67 D HN 0.368 nan 8.370 nan 0.000 0.476 68 T N -0.994 113.365 114.554 -0.325 0.000 3.087 68 T HA 0.182 4.532 4.350 0.000 0.000 0.283 68 T C 0.305 174.408 174.700 -0.995 0.000 0.956 68 T CA -0.390 61.387 62.100 -0.538 0.000 0.894 68 T CB 0.267 69.019 68.868 -0.192 0.000 1.160 68 T HN 0.181 nan 8.240 nan 0.000 0.532 69 E N 1.152 120.789 120.200 -0.938 0.000 2.114 69 E HA 0.561 4.911 4.350 0.000 0.000 0.266 69 E C -1.380 174.812 176.600 -0.681 0.000 0.896 69 E CA -0.698 55.305 56.400 -0.662 0.000 0.750 69 E CB 1.139 30.669 29.700 -0.283 0.000 1.121 69 E HN 0.421 nan 8.360 nan 0.000 0.413 70 F N 0.793 120.757 119.950 0.024 0.000 2.556 70 F HA 0.253 4.780 4.527 0.000 0.000 0.327 70 F C 1.497 177.311 175.800 0.023 0.000 1.059 70 F CA -0.648 57.370 58.000 0.030 0.000 0.953 70 F CB 1.423 40.438 39.000 0.025 0.000 1.227 70 F HN 0.359 nan 8.300 nan 0.000 0.478 71 Q N 0.708 120.641 119.800 0.221 0.000 2.342 71 Q HA 0.389 4.729 4.340 0.000 0.000 0.261 71 Q C -0.146 175.916 176.000 0.103 0.000 0.841 71 Q CA 0.015 55.892 55.803 0.123 0.000 0.969 71 Q CB 1.971 30.758 28.738 0.082 0.000 1.136 71 Q HN 0.725 nan 8.270 nan 0.000 0.528 72 M N 1.177 120.842 119.600 0.109 0.000 2.471 72 M HA 0.475 4.955 4.480 0.000 0.000 0.284 72 M C -2.452 173.867 176.300 0.031 0.000 1.203 72 M CA -1.133 54.203 55.300 0.059 0.000 0.915 72 M CB 2.878 35.504 32.600 0.043 0.000 1.734 72 M HN 0.187 nan 8.290 nan 0.000 0.485 73 L N 3.590 124.813 121.223 0.000 0.000 2.406 73 L HA 0.933 5.273 4.340 0.000 0.000 0.272 73 L C -1.509 175.345 176.870 -0.027 0.000 0.980 73 L CA -0.026 54.792 54.840 -0.036 0.000 0.831 73 L CB 1.761 43.777 42.059 -0.072 0.000 1.253 73 L HN 0.747 nan 8.230 nan 0.000 0.406 74 A N 4.762 127.565 122.820 -0.028 0.000 2.317 74 A HA 0.878 5.198 4.320 0.000 0.000 0.327 74 A C -1.268 176.295 177.584 -0.035 0.000 1.178 74 A CA -0.518 51.505 52.037 -0.024 0.000 0.817 74 A CB 1.468 20.457 19.000 -0.017 0.000 1.189 74 A HN 0.591 nan 8.150 nan 0.000 0.489 75 V N 0.772 120.668 119.914 -0.031 0.000 2.638 75 V HA 0.805 4.925 4.120 0.000 0.000 0.306 75 V C 0.055 176.128 176.094 -0.034 0.000 1.052 75 V CA -0.225 62.053 62.300 -0.037 0.000 0.885 75 V CB 1.524 33.328 31.823 -0.031 0.000 0.999 75 V HN 1.423 nan 8.190 nan 0.000 0.424 76 A N 3.175 125.964 122.820 -0.051 0.000 2.422 76 A HA 1.057 5.377 4.320 0.000 0.000 0.302 76 A C -0.526 176.994 177.584 -0.106 0.000 1.041 76 A CA -0.050 51.951 52.037 -0.059 0.000 0.708 76 A CB 1.983 20.950 19.000 -0.055 0.000 1.257 76 A HN 1.884 nan 8.150 nan 0.000 0.414 77 A N 0.899 123.652 122.820 -0.110 0.000 2.612 77 A HA 0.655 4.975 4.320 0.000 0.000 0.293 77 A C -1.274 176.234 177.584 -0.126 0.000 1.075 77 A CA -0.430 51.471 52.037 -0.228 0.000 0.680 77 A CB 1.225 20.052 19.000 -0.288 0.000 1.279 77 A HN 0.724 nan 8.150 nan 0.000 0.411 78 D N 1.974 122.276 120.400 -0.163 0.000 2.801 78 D HA 0.337 4.977 4.640 0.000 0.000 0.232 78 D C 0.543 176.905 176.300 0.102 0.000 1.128 78 D CA 0.688 54.672 54.000 -0.027 0.000 1.003 78 D CB -0.355 40.423 40.800 -0.037 0.000 1.110 78 D HN 0.635 nan 8.370 nan 0.000 0.477 79 T N -1.420 113.204 114.554 0.116 0.000 2.952 79 T HA 0.435 4.785 4.350 0.000 0.000 0.286 79 T C -1.615 173.129 174.700 0.073 0.000 1.024 79 T CA -1.774 60.414 62.100 0.147 0.000 1.029 79 T CB 1.689 70.659 68.868 0.171 0.000 1.094 79 T HN -0.200 nan 8.240 nan 0.000 0.515 80 P HA 0.059 nan 4.420 nan 0.000 0.215 80 P C 0.842 178.158 177.300 0.026 0.000 1.157 80 P CA 1.304 64.424 63.100 0.033 0.000 0.874 80 P CB -0.233 31.481 31.700 0.024 0.000 0.790 81 G N -2.147 106.670 108.800 0.028 0.000 3.175 81 G HA2 0.503 4.463 3.960 0.000 0.000 0.255 81 G HA3 0.503 4.463 3.960 0.000 0.000 0.255 81 G C -2.947 171.968 174.900 0.026 0.000 1.352 81 G CA -1.695 43.418 45.100 0.022 0.000 1.037 81 G HN -0.183 nan 8.290 nan 0.000 0.556 82 P HA 0.107 nan 4.420 nan 0.000 0.264 82 P C 0.272 177.590 177.300 0.030 0.000 1.183 82 P CA -0.181 62.930 63.100 0.019 0.000 0.763 82 P CB 0.887 32.594 31.700 0.012 0.000 0.807 83 V N 3.931 123.867 119.914 0.037 0.000 2.599 83 V HA 0.014 4.134 4.120 0.000 0.000 0.300 83 V C 0.403 176.525 176.094 0.047 0.000 1.034 83 V CA 0.646 62.985 62.300 0.064 0.000 1.115 83 V CB 0.426 32.290 31.823 0.069 0.000 0.934 83 V HN 0.564 nan 8.190 nan 0.000 0.485 84 S N 8.034 123.765 115.700 0.052 0.000 2.422 84 S HA 0.546 5.016 4.470 0.000 0.000 0.298 84 S C -2.279 172.340 174.600 0.032 0.000 1.118 84 S CA -1.308 56.910 58.200 0.031 0.000 1.083 84 S CB 0.935 64.147 63.200 0.019 0.000 0.971 84 S HN 0.808 nan 8.310 nan 0.000 0.478 85 P HA 0.109 nan 4.420 nan 0.000 0.265 85 P C 0.058 177.365 177.300 0.011 0.000 1.193 85 P CA -0.432 62.676 63.100 0.013 0.000 0.765 85 P CB -0.010 31.689 31.700 -0.003 0.000 0.823 86 C N 1.501 120.808 119.300 0.011 0.000 2.705 86 C HA 0.371 4.831 4.460 0.000 0.000 0.382 86 C C 2.244 177.236 174.990 0.004 0.000 1.322 86 C CA 0.399 59.420 59.018 0.005 0.000 2.290 86 C CB -0.381 27.362 27.740 0.004 0.000 2.650 86 C HN 0.788 nan 8.230 nan 0.000 0.695 87 G N 1.149 109.951 108.800 0.003 0.000 2.469 87 G HA2 -0.039 3.921 3.960 0.000 0.000 0.219 87 G HA3 -0.039 3.921 3.960 0.000 0.000 0.219 87 G C 1.705 176.613 174.900 0.012 0.000 1.150 87 G CA 1.321 46.426 45.100 0.007 0.000 0.763 87 G HN 1.429 nan 8.290 nan 0.000 0.561 88 A N -0.183 122.645 122.820 0.012 0.000 1.902 88 A HA -0.095 4.225 4.320 0.000 0.000 0.217 88 A C 2.590 180.185 177.584 0.018 0.000 1.181 88 A CA 1.813 53.863 52.037 0.021 0.000 0.623 88 A CB -1.033 17.982 19.000 0.026 0.000 0.818 88 A HN 0.423 nan 8.150 nan 0.000 0.443 89 C N -0.986 118.314 119.300 -0.000 0.000 2.440 89 C HA -0.040 4.420 4.460 0.000 0.000 0.278 89 C C 2.878 177.856 174.990 -0.019 0.000 1.295 89 C CA 0.956 59.957 59.018 -0.027 0.000 1.738 89 C CB -1.274 26.441 27.740 -0.041 0.000 1.987 89 C HN 0.596 nan 8.230 nan 0.000 0.492 90 R N 0.221 120.719 120.500 -0.002 0.000 2.120 90 R HA -0.174 4.166 4.340 0.000 0.000 0.234 90 R C 2.179 178.492 176.300 0.022 0.000 1.123 90 R CA 1.400 57.504 56.100 0.006 0.000 0.975 90 R CB -0.373 29.935 30.300 0.013 0.000 0.866 90 R HN 0.484 nan 8.270 nan 0.000 0.446 91 Q N 0.813 120.633 119.800 0.034 0.000 2.079 91 Q HA -0.083 4.257 4.340 0.000 0.000 0.200 91 Q C 1.997 178.035 176.000 0.063 0.000 0.974 91 Q CA 1.457 57.296 55.803 0.060 0.000 0.840 91 Q CB -0.088 28.690 28.738 0.068 0.000 0.898 91 Q HN 0.105 nan 8.270 nan 0.000 0.430 92 V N 0.357 120.300 119.914 0.048 0.000 2.343 92 V HA -0.240 3.880 4.120 0.000 0.000 0.247 92 V C 2.220 178.329 176.094 0.024 0.000 1.051 92 V CA 1.765 64.097 62.300 0.053 0.000 1.036 92 V CB -0.503 31.328 31.823 0.014 0.000 0.654 92 V HN 0.385 nan 8.190 nan 0.000 0.451 93 I N 1.037 121.600 120.570 -0.012 0.000 2.226 93 I HA -0.246 3.924 4.170 0.000 0.000 0.245 93 I C 2.652 178.784 176.117 0.025 0.000 1.100 93 I CA 1.905 63.194 61.300 -0.018 0.000 1.374 93 I CB -0.529 37.452 38.000 -0.033 0.000 1.057 93 I HN 0.486 nan 8.210 nan 0.000 0.413 94 S N -0.006 115.715 115.700 0.035 0.000 2.442 94 S HA -0.224 4.246 4.470 0.000 0.000 0.236 94 S C 1.777 176.410 174.600 0.055 0.000 1.007 94 S CA 1.512 59.739 58.200 0.045 0.000 0.965 94 S CB -0.217 63.012 63.200 0.048 0.000 0.773 94 S HN 0.529 nan 8.310 nan 0.000 0.504 95 E N 1.371 121.611 120.200 0.066 0.000 2.075 95 E HA 0.188 4.538 4.350 0.000 0.000 0.190 95 E C 1.750 178.405 176.600 0.091 0.000 0.969 95 E CA 0.684 57.129 56.400 0.074 0.000 0.815 95 E CB -0.307 29.446 29.700 0.089 0.000 0.776 95 E HN 0.586 nan 8.360 nan 0.000 0.457 96 L N 0.104 121.392 121.223 0.109 0.000 2.558 96 L HA 0.231 4.571 4.340 0.000 0.000 0.225 96 L C 0.037 177.062 176.870 0.258 0.000 1.128 96 L CA -0.327 54.615 54.840 0.171 0.000 0.868 96 L CB 0.301 42.456 42.059 0.160 0.000 1.006 96 L HN 0.155 nan 8.230 nan 0.000 0.454 97 C N -0.143 119.264 119.300 0.179 0.000 2.507 97 C HA 0.479 4.939 4.460 0.000 0.000 0.319 97 C C 0.981 176.046 174.990 0.126 0.000 1.208 97 C CA -1.054 58.096 59.018 0.220 0.000 1.619 97 C CB 1.600 29.431 27.740 0.152 0.000 2.230 97 C HN 0.376 nan 8.230 nan 0.000 0.492 98 T N 0.741 115.361 114.554 0.110 0.000 2.860 98 T HA 0.159 4.509 4.350 0.000 0.000 0.299 98 T C 1.010 175.742 174.700 0.053 0.000 1.045 98 T CA -0.333 61.803 62.100 0.060 0.000 1.071 98 T CB 0.595 69.485 68.868 0.037 0.000 0.985 98 T HN 0.596 nan 8.240 nan 0.000 0.537 99 K N 1.206 121.627 120.400 0.036 0.000 2.360 99 K HA -0.107 4.213 4.320 0.000 0.000 0.201 99 K C 1.635 178.253 176.600 0.029 0.000 1.046 99 K CA 1.232 57.537 56.287 0.030 0.000 0.940 99 K CB -0.407 32.105 32.500 0.020 0.000 0.748 99 K HN 0.873 nan 8.250 nan 0.000 0.465 100 D N -0.158 120.261 120.400 0.031 0.000 2.350 100 D HA -0.039 4.601 4.640 0.000 0.000 0.213 100 D C 0.492 176.815 176.300 0.038 0.000 1.031 100 D CA -0.147 53.870 54.000 0.029 0.000 0.861 100 D CB -0.136 40.678 40.800 0.024 0.000 0.926 100 D HN -0.233 nan 8.370 nan 0.000 0.520 101 V N 1.825 121.771 119.914 0.053 0.000 2.694 101 V HA -0.028 4.092 4.120 0.000 0.000 0.306 101 V C 0.952 177.073 176.094 0.045 0.000 1.054 101 V CA -0.024 62.317 62.300 0.067 0.000 1.161 101 V CB 0.790 32.674 31.823 0.101 0.000 0.916 101 V HN 0.095 nan 8.190 nan 0.000 0.490 102 I N 5.077 125.672 120.570 0.042 0.000 2.371 102 I HA 0.260 4.431 4.170 0.000 0.000 0.290 102 I C -0.211 175.918 176.117 0.019 0.000 1.028 102 I CA -0.246 61.070 61.300 0.027 0.000 1.345 102 I CB 1.448 39.463 38.000 0.024 0.000 1.407 102 I HN 0.269 nan 8.210 nan 0.000 0.501 103 V N 7.667 127.588 119.914 0.011 0.000 2.347 103 V HA 0.249 4.369 4.120 0.000 0.000 0.280 103 V C 0.028 176.122 176.094 0.000 0.000 1.021 103 V CA -0.632 61.668 62.300 0.001 0.000 0.847 103 V CB 1.603 33.424 31.823 -0.003 0.000 0.990 103 V HN 0.378 nan 8.190 nan 0.000 0.444 104 V N 7.190 127.102 119.914 -0.003 0.000 2.350 104 V HA 0.429 4.549 4.120 0.000 0.000 0.276 104 V C -0.043 176.047 176.094 -0.006 0.000 1.028 104 V CA -0.347 61.951 62.300 -0.003 0.000 0.860 104 V CB 1.262 33.084 31.823 -0.002 0.000 0.990 104 V HN 0.618 nan 8.190 nan 0.000 0.453 105 L N 4.721 125.942 121.223 -0.003 0.000 2.307 105 L HA 0.775 5.115 4.340 0.000 0.000 0.284 105 L C 0.142 177.011 176.870 -0.001 0.000 1.023 105 L CA 0.064 54.903 54.840 -0.002 0.000 0.810 105 L CB 1.891 43.952 42.059 0.004 0.000 1.231 105 L HN 0.675 nan 8.230 nan 0.000 0.423 106 T N 0.957 115.509 114.554 -0.004 0.000 2.816 106 T HA 0.484 4.835 4.350 0.000 0.000 0.299 106 T C -1.007 173.690 174.700 -0.005 0.000 1.230 106 T CA -0.627 61.470 62.100 -0.004 0.000 1.007 106 T CB 1.805 70.667 68.868 -0.009 0.000 1.289 106 T HN 0.804 nan 8.240 nan 0.000 0.508 107 N N 0.815 119.513 118.700 -0.004 0.000 3.178 107 N HA 0.433 5.173 4.740 0.000 0.000 0.352 107 N C 0.226 175.726 175.510 -0.017 0.000 1.423 107 N CA -0.769 52.277 53.050 -0.006 0.000 0.698 107 N CB -0.111 38.383 38.487 0.011 0.000 1.400 107 N HN 0.501 nan 8.380 nan 0.000 0.586 108 L N -0.748 120.465 121.223 -0.017 0.000 2.741 108 L HA 0.323 4.663 4.340 0.000 0.000 0.237 108 L C 0.381 177.244 176.870 -0.012 0.000 1.178 108 L CA 0.268 55.095 54.840 -0.021 0.000 0.973 108 L CB -0.257 41.785 42.059 -0.029 0.000 1.255 108 L HN 0.432 nan 8.230 nan 0.000 0.498 109 Q N -0.306 119.491 119.800 -0.006 0.000 2.110 109 Q HA 0.269 4.609 4.340 0.000 0.000 0.232 109 Q C 1.147 177.146 176.000 -0.002 0.000 0.810 109 Q CA 0.316 56.117 55.803 -0.003 0.000 1.083 109 Q CB 1.445 30.184 28.738 0.001 0.000 1.193 109 Q HN 0.426 nan 8.270 nan 0.000 0.471 110 G N 1.002 109.799 108.800 -0.004 0.000 2.179 110 G HA2 -0.312 3.648 3.960 0.000 0.000 0.260 110 G HA3 -0.312 3.648 3.960 0.000 0.000 0.260 110 G C 0.123 175.022 174.900 -0.001 0.000 0.977 110 G CA -0.109 44.989 45.100 -0.003 0.000 0.641 110 G HN 0.356 nan 8.290 nan 0.000 0.533 111 Q N -0.138 119.663 119.800 0.001 0.000 2.313 111 Q HA 0.588 4.928 4.340 0.000 0.000 0.266 111 Q C 0.124 176.126 176.000 0.002 0.000 0.989 111 Q CA 0.370 56.174 55.803 0.003 0.000 0.890 111 Q CB 0.904 29.646 28.738 0.006 0.000 1.200 111 Q HN 0.533 nan 8.270 nan 0.000 0.396 112 I N 2.651 123.223 120.570 0.002 0.000 2.499 112 I HA 0.364 4.534 4.170 0.000 0.000 0.288 112 I C -0.569 175.550 176.117 0.003 0.000 1.048 112 I CA -0.638 60.663 61.300 0.002 0.000 1.062 112 I CB 1.987 39.987 38.000 0.001 0.000 1.238 112 I HN 0.371 nan 8.210 nan 0.000 0.426 113 K N 6.082 126.484 120.400 0.004 0.000 2.376 113 K HA 0.462 4.782 4.320 0.000 0.000 0.257 113 K C -1.175 175.428 176.600 0.004 0.000 0.939 113 K CA -0.499 55.791 56.287 0.005 0.000 0.809 113 K CB 2.117 34.620 32.500 0.006 0.000 1.121 113 K HN 0.657 nan 8.250 nan 0.000 0.425 114 E N 5.987 126.190 120.200 0.005 0.000 2.187 114 E HA 0.432 4.782 4.350 0.000 0.000 0.268 114 E C -1.002 175.602 176.600 0.007 0.000 0.896 114 E CA -0.719 55.684 56.400 0.006 0.000 0.766 114 E CB 1.154 30.858 29.700 0.006 0.000 1.142 114 E HN 0.658 nan 8.360 nan 0.000 0.408 115 M N 0.871 120.476 119.600 0.008 0.000 2.773 115 M HA 0.437 4.917 4.480 0.000 0.000 0.270 115 M C -0.775 175.532 176.300 0.012 0.000 1.238 115 M CA -0.912 54.394 55.300 0.009 0.000 0.832 115 M CB 1.670 34.275 32.600 0.009 0.000 1.672 115 M HN 0.418 nan 8.290 nan 0.000 0.480 116 T N -1.114 113.448 114.554 0.013 0.000 2.847 116 T HA 0.457 4.808 4.350 0.000 0.000 0.279 116 T C 1.021 175.731 174.700 0.017 0.000 0.984 116 T CA -0.708 61.402 62.100 0.017 0.000 0.988 116 T CB 1.425 70.304 68.868 0.018 0.000 1.040 116 T HN 0.496 nan 8.240 nan 0.000 0.528 117 V N 0.869 120.796 119.914 0.022 0.000 2.407 117 V HA -0.111 4.010 4.120 0.000 0.000 0.248 117 V C 2.868 178.975 176.094 0.022 0.000 1.055 117 V CA 2.350 64.663 62.300 0.023 0.000 1.049 117 V CB -1.078 30.764 31.823 0.032 0.000 0.662 117 V HN 1.016 nan 8.190 nan 0.000 0.455 118 E N 0.919 121.132 120.200 0.021 0.000 2.051 118 E HA -0.236 4.114 4.350 0.000 0.000 0.192 118 E C 2.094 178.705 176.600 0.018 0.000 0.991 118 E CA 1.854 58.265 56.400 0.019 0.000 0.799 118 E CB -0.288 29.422 29.700 0.016 0.000 0.748 118 E HN 0.693 nan 8.360 nan 0.000 0.449 119 E N -0.358 119.852 120.200 0.016 0.000 2.204 119 E HA -0.143 4.207 4.350 0.000 0.000 0.194 119 E C 1.976 178.585 176.600 0.014 0.000 0.989 119 E CA 0.703 57.112 56.400 0.014 0.000 0.824 119 E CB -0.155 29.552 29.700 0.012 0.000 0.756 119 E HN 0.196 nan 8.360 nan 0.000 0.477 120 L N 0.357 121.589 121.223 0.014 0.000 2.083 120 L HA -0.038 4.302 4.340 0.000 0.000 0.209 120 L C 0.642 177.521 176.870 0.016 0.000 1.083 120 L CA 1.474 56.322 54.840 0.013 0.000 0.752 120 L CB 0.198 42.263 42.059 0.011 0.000 0.899 120 L HN 0.089 nan 8.230 nan 0.000 0.433 121 L N 0.190 121.425 121.223 0.021 0.000 2.440 121 L HA 0.475 4.815 4.340 0.000 0.000 0.261 121 L C -2.620 174.268 176.870 0.029 0.000 1.382 121 L CA -1.434 53.422 54.840 0.027 0.000 0.871 121 L CB 0.709 42.788 42.059 0.033 0.000 1.052 121 L HN -0.126 nan 8.230 nan 0.000 0.509 122 P HA 0.338 nan 4.420 nan 0.000 0.267 122 P C 0.786 178.103 177.300 0.029 0.000 1.205 122 P CA 0.963 64.077 63.100 0.023 0.000 0.765 122 P CB 0.775 32.486 31.700 0.019 0.000 0.828 123 G N 2.395 111.210 108.800 0.026 0.000 2.198 123 G HA2 -0.185 3.776 3.960 0.000 0.000 0.260 123 G HA3 -0.185 3.776 3.960 0.000 0.000 0.260 123 G C 0.474 175.402 174.900 0.048 0.000 1.025 123 G CA -0.096 45.022 45.100 0.029 0.000 0.769 123 G HN 0.834 nan 8.290 nan 0.000 0.507 124 A N -0.373 122.477 122.820 0.051 0.000 2.565 124 A HA 0.438 4.758 4.320 0.000 0.000 0.237 124 A C 0.482 178.129 177.584 0.105 0.000 1.053 124 A CA 0.239 52.326 52.037 0.084 0.000 0.755 124 A CB 0.102 19.144 19.000 0.070 0.000 0.980 124 A HN 1.503 nan 8.150 nan 0.000 0.506 125 F N 3.554 123.512 119.950 0.013 0.000 2.623 125 F HA 0.323 4.850 4.527 0.000 0.000 0.383 125 F C 0.941 176.751 175.800 0.016 0.000 1.077 125 F CA 1.392 59.400 58.000 0.013 0.000 1.268 125 F CB 0.375 39.383 39.000 0.013 0.000 1.053 125 F HN 0.750 nan 8.300 nan 0.000 0.571 126 S N 2.134 117.516 115.700 -0.529 0.000 2.720 126 S HA 0.367 4.837 4.470 0.000 0.000 0.287 126 S C 0.660 175.007 174.600 -0.421 0.000 1.168 126 S CA -0.208 57.803 58.200 -0.314 0.000 0.832 126 S CB 0.977 64.088 63.200 -0.149 0.000 1.166 126 S HN 0.760 nan 8.310 nan 0.000 0.493 127 S N 0.451 116.033 115.700 -0.196 0.000 2.383 127 S HA -0.190 4.280 4.470 0.000 0.000 0.229 127 S C 1.287 175.788 174.600 -0.166 0.000 1.030 127 S CA 1.703 59.815 58.200 -0.147 0.000 1.002 127 S CB -0.983 62.179 63.200 -0.063 0.000 0.829 127 S HN 0.735 nan 8.310 nan 0.000 0.467 128 E N 1.828 121.931 120.200 -0.162 0.000 2.160 128 E HA -0.097 4.253 4.350 0.000 0.000 0.195 128 E C 1.569 178.072 176.600 -0.162 0.000 0.991 128 E CA 1.375 57.697 56.400 -0.130 0.000 0.810 128 E CB -0.366 29.272 29.700 -0.104 0.000 0.742 128 E HN 0.612 nan 8.360 nan 0.000 0.466 129 D N -0.260 119.966 120.400 -0.290 0.000 2.269 129 D HA -0.019 4.621 4.640 0.000 0.000 0.208 129 D C 0.760 176.951 176.300 -0.182 0.000 0.963 129 D CA 0.456 54.279 54.000 -0.295 0.000 0.864 129 D CB 0.160 40.602 40.800 -0.596 0.000 0.936 129 D HN 0.188 nan 8.370 nan 0.000 0.505 130 L N 0.000 121.115 121.223 -0.179 0.000 2.949 130 L HA 0.000 4.340 4.340 0.000 0.000 0.249 130 L CA 0.000 54.816 54.840 -0.041 0.000 0.813 130 L CB 0.000 42.054 42.059 -0.008 0.000 0.961 130 L HN 0.000 nan 8.230 nan 0.000 0.502