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 1efv_1_A DATA FIRST_RESID 20 DATA SEQUENCE QSTLVIAEHA NDSLAPITLN TITAATRLGG EVSCLVAGTK CDKVAQDLCK DATA SEQUENCE VAGIAKVLVA QHDVYKGLLP EELTPLILAT QKQFNYTHIC AGASAFGKNL DATA SEQUENCE LPRVAAKLEV APISDIIAIK SPDTFVRTIY AGNALCTVKC DEKVKVFSVR DATA SEQUENCE GTSFDAAATS GGSASSEKAS STSPVEISEW LDQKLTKSDR PELTGAKVVV DATA SEQUENCE SGGRGLKSGE NFKLLYDLAD QLHAAVGASR AAVDAGFVPN DMQVGQTGKI DATA SEQUENCE VAPELYIAVG ISGAIQHLAG MKDSKTIVAI NKDPEAPIFQ VADYGIVADL DATA SEQUENCE FKVVPEMTEI LK 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 20 Q HA 0.000 nan 4.340 nan 0.000 0.214 20 Q C 0.000 176.102 176.000 0.171 0.000 1.003 20 Q CA 0.000 55.904 55.803 0.169 0.000 1.022 20 Q CB 0.000 28.829 28.738 0.152 0.000 1.108 21 S N 1.893 117.735 115.700 0.236 0.000 2.538 21 S HA 0.793 5.263 4.470 0.000 0.000 0.288 21 S C -1.105 173.704 174.600 0.349 0.000 1.108 21 S CA -0.134 58.221 58.200 0.259 0.000 0.971 21 S CB 1.949 65.297 63.200 0.248 0.000 1.041 21 S HN 0.465 nan 8.310 nan 0.000 0.483 22 T N 4.241 118.928 114.554 0.221 0.000 2.807 22 T HA 0.526 4.876 4.350 0.000 0.000 0.279 22 T C -1.093 173.515 174.700 -0.153 0.000 0.993 22 T CA -0.416 61.741 62.100 0.095 0.000 0.970 22 T CB 1.189 70.076 68.868 0.033 0.000 0.950 22 T HN 0.482 nan 8.240 nan 0.000 0.441 23 L N 4.827 125.813 121.223 -0.395 0.000 2.298 23 L HA 0.652 4.993 4.340 0.000 0.000 0.284 23 L C -0.909 175.740 176.870 -0.368 0.000 1.013 23 L CA -0.499 53.955 54.840 -0.642 0.000 0.824 23 L CB 1.021 42.396 42.059 -1.139 0.000 1.221 23 L HN 0.437 nan 8.230 nan 0.000 0.418 24 V N 6.319 126.063 119.914 -0.284 0.000 2.439 24 V HA 0.385 4.505 4.120 0.000 0.000 0.282 24 V C 0.177 176.167 176.094 -0.174 0.000 1.039 24 V CA -0.632 61.537 62.300 -0.218 0.000 0.913 24 V CB 1.497 33.218 31.823 -0.170 0.000 0.983 24 V HN 0.489 nan 8.190 nan 0.000 0.460 25 I N 4.542 125.033 120.570 -0.131 0.000 2.291 25 I HA 0.363 4.533 4.170 0.000 0.000 0.292 25 I C 0.805 176.946 176.117 0.040 0.000 1.064 25 I CA -0.152 61.126 61.300 -0.036 0.000 1.269 25 I CB 0.687 38.690 38.000 0.006 0.000 1.418 25 I HN 0.685 nan 8.210 nan 0.000 0.485 26 A N 6.418 129.235 122.820 -0.005 0.000 2.450 26 A HA 0.234 4.554 4.320 0.000 0.000 0.255 26 A C 0.415 178.005 177.584 0.009 0.000 1.096 26 A CA -0.334 51.690 52.037 -0.022 0.000 0.778 26 A CB 0.303 19.239 19.000 -0.106 0.000 1.031 26 A HN 0.763 nan 8.150 nan 0.000 0.494 27 E N 1.671 121.844 120.200 -0.046 0.000 2.216 27 E HA 0.561 4.912 4.350 0.000 0.000 0.279 27 E C -0.692 175.859 176.600 -0.081 0.000 0.997 27 E CA -0.387 55.849 56.400 -0.272 0.000 0.817 27 E CB 0.690 30.249 29.700 -0.235 0.000 1.096 27 E HN 0.964 nan 8.360 nan 0.000 0.393 28 H N 0.499 119.355 119.070 -0.356 0.000 2.935 28 H HA 0.747 5.304 4.556 0.000 0.000 0.297 28 H C -1.902 173.295 175.328 -0.218 0.000 1.423 28 H CA -0.931 54.983 56.048 -0.223 0.000 1.161 28 H CB 1.032 30.692 29.762 -0.170 0.000 1.841 28 H HN 0.543 nan 8.280 nan 0.000 0.506 29 A N 0.760 123.441 122.820 -0.231 0.000 2.594 29 A HA 0.520 4.841 4.320 0.000 0.000 0.296 29 A C -0.952 176.574 177.584 -0.097 0.000 1.061 29 A CA -0.566 51.322 52.037 -0.248 0.000 0.689 29 A CB 0.593 19.466 19.000 -0.212 0.000 1.280 29 A HN 1.116 nan 8.150 nan 0.000 0.406 30 N N 2.015 120.662 118.700 -0.088 0.000 2.714 30 N HA -0.161 4.579 4.740 0.000 0.000 0.253 30 N C -0.334 175.171 175.510 -0.009 0.000 1.024 30 N CA 0.928 53.951 53.050 -0.044 0.000 0.726 30 N CB -0.871 37.592 38.487 -0.040 0.000 0.908 30 N HN 0.746 nan 8.380 nan 0.000 0.542 31 D N -1.959 118.455 120.400 0.024 0.000 3.018 31 D HA -0.204 4.436 4.640 0.000 0.000 0.224 31 D C -0.480 175.833 176.300 0.023 0.000 1.185 31 D CA 1.660 55.680 54.000 0.033 0.000 0.858 31 D CB -0.920 39.883 40.800 0.006 0.000 1.112 31 D HN 0.511 nan 8.370 nan 0.000 0.415 32 S N -0.334 115.385 115.700 0.030 0.000 2.502 32 S HA 0.555 5.025 4.470 0.000 0.000 0.304 32 S C -0.602 174.018 174.600 0.034 0.000 1.097 32 S CA -0.835 57.373 58.200 0.013 0.000 1.045 32 S CB 1.606 64.804 63.200 -0.003 0.000 1.019 32 S HN 0.221 nan 8.310 nan 0.000 0.481 33 L N 5.073 126.302 121.223 0.010 0.000 2.331 33 L HA 0.701 5.041 4.340 0.000 0.000 0.278 33 L C 0.331 177.200 176.870 -0.001 0.000 1.106 33 L CA 0.045 54.891 54.840 0.008 0.000 0.824 33 L CB 0.745 42.783 42.059 -0.035 0.000 1.142 33 L HN 0.739 nan 8.230 nan 0.000 0.443 34 A N 6.580 129.396 122.820 -0.006 0.000 2.492 34 A HA 0.372 4.693 4.320 0.000 0.000 0.254 34 A C -1.647 175.933 177.584 -0.008 0.000 1.091 34 A CA -0.861 51.166 52.037 -0.018 0.000 0.768 34 A CB -0.311 18.665 19.000 -0.040 0.000 1.028 34 A HN 0.816 nan 8.150 nan 0.000 0.498 35 P HA -0.188 nan 4.420 nan 0.000 0.217 35 P C 1.393 178.702 177.300 0.015 0.000 1.148 35 P CA 0.859 63.964 63.100 0.008 0.000 0.828 35 P CB 0.073 31.782 31.700 0.015 0.000 0.783 36 I N -1.105 119.476 120.570 0.020 0.000 2.423 36 I HA -0.236 3.934 4.170 0.000 0.000 0.254 36 I C 1.403 177.530 176.117 0.016 0.000 1.151 36 I CA 1.481 62.799 61.300 0.030 0.000 1.421 36 I CB -0.269 37.755 38.000 0.040 0.000 1.079 36 I HN -0.014 nan 8.210 nan 0.000 0.431 37 T N 1.328 115.883 114.554 0.001 0.000 2.833 37 T HA -0.123 4.227 4.350 0.000 0.000 0.269 37 T C 1.800 176.485 174.700 -0.026 0.000 1.054 37 T CA 1.196 63.285 62.100 -0.018 0.000 1.135 37 T CB -0.179 68.671 68.868 -0.029 0.000 0.869 37 T HN 0.335 nan 8.240 nan 0.000 0.466 38 L N 1.112 122.328 121.223 -0.011 0.000 2.093 38 L HA -0.063 4.277 4.340 0.000 0.000 0.208 38 L C 2.510 179.383 176.870 0.006 0.000 1.085 38 L CA 0.916 55.752 54.840 -0.007 0.000 0.755 38 L CB -0.555 41.506 42.059 0.003 0.000 0.904 38 L HN 0.265 nan 8.230 nan 0.000 0.435 39 N N -0.600 118.116 118.700 0.027 0.000 2.216 39 N HA -0.115 4.626 4.740 0.000 0.000 0.183 39 N C 1.774 177.278 175.510 -0.010 0.000 1.017 39 N CA 1.730 54.820 53.050 0.066 0.000 0.861 39 N CB -0.289 38.266 38.487 0.114 0.000 0.986 39 N HN 0.309 nan 8.380 nan 0.000 0.428 40 T N 1.950 116.473 114.554 -0.052 0.000 2.821 40 T HA 0.054 4.404 4.350 0.000 0.000 0.267 40 T C 2.138 176.746 174.700 -0.154 0.000 1.046 40 T CA 0.485 62.505 62.100 -0.132 0.000 1.139 40 T CB -0.041 68.763 68.868 -0.106 0.000 0.871 40 T HN 0.174 nan 8.240 nan 0.000 0.454 41 I N 1.222 121.733 120.570 -0.098 0.000 2.286 41 I HA -0.167 4.003 4.170 0.000 0.000 0.248 41 I C 2.664 178.732 176.117 -0.081 0.000 1.115 41 I CA 1.045 62.294 61.300 -0.086 0.000 1.392 41 I CB -0.565 37.400 38.000 -0.058 0.000 1.065 41 I HN 0.232 nan 8.210 nan 0.000 0.418 42 T N 0.707 115.223 114.554 -0.063 0.000 2.746 42 T HA -0.146 4.204 4.350 0.000 0.000 0.267 42 T C 2.071 176.707 174.700 -0.106 0.000 1.039 42 T CA 1.437 63.526 62.100 -0.019 0.000 1.142 42 T CB -0.278 68.643 68.868 0.088 0.000 0.866 42 T HN 0.474 nan 8.240 nan 0.000 0.444 43 A N 1.460 124.037 122.820 -0.405 0.000 1.902 43 A HA 0.147 4.468 4.320 0.000 0.000 0.217 43 A C 2.647 180.086 177.584 -0.241 0.000 1.181 43 A CA 1.834 53.421 52.037 -0.751 0.000 0.623 43 A CB -1.107 17.125 19.000 -1.281 0.000 0.818 43 A HN 0.503 nan 8.150 nan 0.000 0.443 44 A N -0.156 122.573 122.820 -0.152 0.000 1.902 44 A HA -0.123 4.198 4.320 0.000 0.000 0.217 44 A C 2.402 179.957 177.584 -0.048 0.000 1.181 44 A CA 2.524 54.525 52.037 -0.059 0.000 0.623 44 A CB -1.452 17.500 19.000 -0.081 0.000 0.818 44 A HN 0.809 nan 8.150 nan 0.000 0.443 45 T N -2.617 111.910 114.554 -0.044 0.000 2.962 45 T HA -0.074 4.276 4.350 0.000 0.000 0.270 45 T C 1.715 176.411 174.700 -0.005 0.000 1.088 45 T CA 0.905 62.993 62.100 -0.020 0.000 1.127 45 T CB -0.306 68.558 68.868 -0.008 0.000 0.883 45 T HN 0.409 nan 8.240 nan 0.000 0.493 46 R N 0.851 121.352 120.500 0.003 0.000 2.235 46 R HA 0.222 4.562 4.340 0.000 0.000 0.213 46 R C 2.239 178.540 176.300 0.001 0.000 1.059 46 R CA 0.451 56.571 56.100 0.033 0.000 0.997 46 R CB -0.736 29.624 30.300 0.100 0.000 0.884 46 R HN 0.463 nan 8.270 nan 0.000 0.462 47 L N -0.434 120.767 121.223 -0.036 0.000 2.291 47 L HA 0.021 4.362 4.340 0.000 0.000 0.214 47 L C 1.343 178.177 176.870 -0.059 0.000 1.120 47 L CA 1.037 55.821 54.840 -0.092 0.000 0.799 47 L CB -0.300 41.626 42.059 -0.221 0.000 0.925 47 L HN 0.389 nan 8.230 nan 0.000 0.446 48 G N -0.506 108.277 108.800 -0.029 0.000 2.132 48 G HA2 -0.178 3.782 3.960 0.000 0.000 0.234 48 G HA3 -0.178 3.782 3.960 0.000 0.000 0.234 48 G C 0.335 175.236 174.900 0.002 0.000 0.989 48 G CA -0.120 44.975 45.100 -0.008 0.000 0.676 48 G HN 0.561 nan 8.290 nan 0.000 0.522 49 G N -1.086 107.714 108.800 0.001 0.000 3.016 49 G HA2 0.652 4.612 3.960 0.000 0.000 0.270 49 G HA3 0.652 4.612 3.960 0.000 0.000 0.270 49 G C -0.464 174.452 174.900 0.027 0.000 1.352 49 G CA -0.061 45.056 45.100 0.028 0.000 1.060 49 G HN 0.399 nan 8.290 nan 0.000 0.538 50 E N -0.905 119.322 120.200 0.044 0.000 2.338 50 E HA 0.395 4.745 4.350 0.000 0.000 0.272 50 E C -0.778 175.843 176.600 0.036 0.000 1.029 50 E CA -0.320 56.101 56.400 0.035 0.000 0.872 50 E CB 1.143 30.868 29.700 0.042 0.000 1.015 50 E HN 0.078 nan 8.360 nan 0.000 0.417 51 V N 3.719 123.636 119.914 0.004 0.000 2.384 51 V HA 0.275 4.396 4.120 0.000 0.000 0.287 51 V C -0.232 175.833 176.094 -0.049 0.000 1.020 51 V CA -0.588 61.698 62.300 -0.024 0.000 0.850 51 V CB 1.596 33.394 31.823 -0.042 0.000 0.987 51 V HN 0.614 nan 8.190 nan 0.000 0.436 52 S N 2.546 118.197 115.700 -0.082 0.000 2.621 52 S HA 0.644 5.114 4.470 0.000 0.000 0.302 52 S C -0.739 173.755 174.600 -0.176 0.000 1.093 52 S CA -0.506 57.620 58.200 -0.124 0.000 1.017 52 S CB 1.900 65.031 63.200 -0.114 0.000 1.077 52 S HN 0.831 nan 8.310 nan 0.000 0.517 53 C N 2.763 121.966 119.300 -0.161 0.000 2.397 53 C HA 0.676 5.137 4.460 0.000 0.000 0.325 53 C C -0.946 173.955 174.990 -0.148 0.000 1.201 53 C CA -0.671 58.254 59.018 -0.155 0.000 1.377 53 C CB -0.013 27.653 27.740 -0.124 0.000 2.038 53 C HN 0.834 nan 8.230 nan 0.000 0.457 54 L N 7.243 128.377 121.223 -0.148 0.000 2.272 54 L HA 0.757 5.097 4.340 0.000 0.000 0.289 54 L C -0.696 176.108 176.870 -0.110 0.000 1.032 54 L CA 0.191 54.961 54.840 -0.117 0.000 0.810 54 L CB 1.383 43.377 42.059 -0.107 0.000 1.205 54 L HN 0.513 nan 8.230 nan 0.000 0.422 55 V N 5.384 125.225 119.914 -0.123 0.000 2.357 55 V HA 0.863 4.984 4.120 0.000 0.000 0.284 55 V C 0.227 176.255 176.094 -0.110 0.000 1.018 55 V CA -0.258 61.942 62.300 -0.166 0.000 0.841 55 V CB 0.746 32.416 31.823 -0.254 0.000 0.991 55 V HN 0.957 nan 8.190 nan 0.000 0.437 56 A N 3.527 126.313 122.820 -0.057 0.000 2.380 56 A HA 1.084 5.404 4.320 0.000 0.000 0.315 56 A C 0.177 177.781 177.584 0.035 0.000 1.101 56 A CA -0.042 51.906 52.037 -0.148 0.000 0.771 56 A CB 2.034 20.766 19.000 -0.446 0.000 1.287 56 A HN 1.701 nan 8.150 nan 0.000 0.436 57 G N -1.012 107.836 108.800 0.080 0.000 2.359 57 G HA2 0.448 4.408 3.960 0.000 0.000 0.293 57 G HA3 0.448 4.408 3.960 0.000 0.000 0.293 57 G C 0.408 175.447 174.900 0.231 0.000 1.300 57 G CA 0.793 45.994 45.100 0.170 0.000 0.888 57 G HN 1.592 nan 8.290 nan 0.000 0.541 58 T N -2.400 112.214 114.554 0.099 0.000 2.985 58 T HA 0.242 4.592 4.350 0.000 0.000 0.266 58 T C 0.885 175.609 174.700 0.039 0.000 1.076 58 T CA 1.679 63.804 62.100 0.041 0.000 1.135 58 T CB 0.123 68.961 68.868 -0.050 0.000 0.890 58 T HN 0.546 nan 8.240 nan 0.000 0.480 59 K N -0.113 120.318 120.400 0.052 0.000 2.668 59 K HA 0.497 4.817 4.320 0.000 0.000 0.246 59 K C -0.904 175.744 176.600 0.080 0.000 0.976 59 K CA -0.697 55.617 56.287 0.045 0.000 0.902 59 K CB 1.022 33.531 32.500 0.014 0.000 1.172 59 K HN 0.191 nan 8.250 nan 0.000 0.452 60 C N 2.132 121.462 119.300 0.050 0.000 3.392 60 C HA 0.042 4.503 4.460 0.000 0.000 0.301 60 C C 1.796 176.760 174.990 -0.044 0.000 1.354 60 C CA -0.333 58.681 59.018 -0.008 0.000 1.732 60 C CB -0.358 27.366 27.740 -0.027 0.000 2.269 60 C HN 0.911 nan 8.230 nan 0.000 0.673 61 D N 2.697 123.087 120.400 -0.016 0.000 2.092 61 D HA -0.263 4.377 4.640 0.000 0.000 0.193 61 D C 1.748 178.027 176.300 -0.034 0.000 0.994 61 D CA 1.691 55.678 54.000 -0.021 0.000 0.828 61 D CB -0.235 40.560 40.800 -0.008 0.000 0.963 61 D HN 0.377 nan 8.370 nan 0.000 0.450 62 K N 1.080 121.462 120.400 -0.030 0.000 1.985 62 K HA -0.099 4.221 4.320 0.000 0.000 0.210 62 K C 2.333 178.900 176.600 -0.055 0.000 1.047 62 K CA 1.509 57.776 56.287 -0.033 0.000 0.932 62 K CB -0.663 31.824 32.500 -0.021 0.000 0.716 62 K HN 0.066 nan 8.250 nan 0.000 0.439 63 V N 1.303 121.169 119.914 -0.080 0.000 2.282 63 V HA -0.309 3.812 4.120 0.000 0.000 0.249 63 V C 2.415 178.425 176.094 -0.140 0.000 1.057 63 V CA 2.166 64.387 62.300 -0.132 0.000 1.032 63 V CB -1.130 30.538 31.823 -0.258 0.000 0.645 63 V HN 0.541 nan 8.190 nan 0.000 0.447 64 A N -0.941 121.797 122.820 -0.138 0.000 1.908 64 A HA -0.314 4.006 4.320 0.000 0.000 0.218 64 A C 2.194 179.731 177.584 -0.079 0.000 1.181 64 A CA 2.137 54.106 52.037 -0.113 0.000 0.627 64 A CB -0.500 18.446 19.000 -0.090 0.000 0.818 64 A HN 0.654 nan 8.150 nan 0.000 0.445 65 Q N -0.607 119.156 119.800 -0.062 0.000 2.084 65 Q HA -0.177 4.164 4.340 0.000 0.000 0.202 65 Q C 1.538 177.510 176.000 -0.046 0.000 0.978 65 Q CA 1.425 57.200 55.803 -0.046 0.000 0.844 65 Q CB -0.226 28.491 28.738 -0.035 0.000 0.898 65 Q HN 0.606 nan 8.270 nan 0.000 0.426 66 D N 0.770 121.139 120.400 -0.052 0.000 2.117 66 D HA -0.131 4.509 4.640 0.000 0.000 0.197 66 D C 1.928 178.196 176.300 -0.052 0.000 0.987 66 D CA 0.908 54.880 54.000 -0.048 0.000 0.829 66 D CB -0.158 40.612 40.800 -0.049 0.000 0.961 66 D HN 0.202 nan 8.370 nan 0.000 0.460 67 L N 0.371 121.552 121.223 -0.070 0.000 2.191 67 L HA -0.173 4.167 4.340 0.000 0.000 0.212 67 L C 2.450 179.285 176.870 -0.059 0.000 1.103 67 L CA 0.561 55.357 54.840 -0.072 0.000 0.769 67 L CB -0.216 41.785 42.059 -0.097 0.000 0.908 67 L HN 0.135 nan 8.230 nan 0.000 0.438 68 C N -0.182 119.086 119.300 -0.054 0.000 2.432 68 C HA -0.097 4.364 4.460 0.000 0.000 0.282 68 C C 2.544 177.514 174.990 -0.034 0.000 1.388 68 C CA 0.509 59.501 59.018 -0.043 0.000 1.777 68 C CB -0.665 27.052 27.740 -0.038 0.000 1.882 68 C HN 0.409 nan 8.230 nan 0.000 0.520 69 K N 0.415 120.795 120.400 -0.033 0.000 2.361 69 K HA 0.125 4.445 4.320 0.000 0.000 0.196 69 K C 0.509 177.094 176.600 -0.024 0.000 1.039 69 K CA 0.335 56.607 56.287 -0.025 0.000 1.001 69 K CB -0.075 32.411 32.500 -0.023 0.000 0.795 69 K HN 0.277 nan 8.250 nan 0.000 0.495 70 V N 2.981 122.876 119.914 -0.030 0.000 2.540 70 V HA 0.001 4.121 4.120 0.000 0.000 0.297 70 V C 0.586 176.665 176.094 -0.024 0.000 1.024 70 V CA -0.508 61.775 62.300 -0.028 0.000 1.105 70 V CB 0.390 32.191 31.823 -0.036 0.000 0.938 70 V HN 0.231 nan 8.190 nan 0.000 0.482 71 A N 4.667 127.477 122.820 -0.017 0.000 2.520 71 A HA 0.528 4.848 4.320 0.000 0.000 0.245 71 A C 1.477 179.052 177.584 -0.015 0.000 1.072 71 A CA 0.595 52.624 52.037 -0.013 0.000 0.761 71 A CB -0.235 18.762 19.000 -0.006 0.000 1.004 71 A HN 2.004 nan 8.150 nan 0.000 0.499 72 G N 1.415 110.205 108.800 -0.016 0.000 2.238 72 G HA2 -0.161 3.800 3.960 0.000 0.000 0.217 72 G HA3 -0.161 3.800 3.960 0.000 0.000 0.217 72 G C 0.104 174.988 174.900 -0.026 0.000 0.996 72 G CA 0.025 45.114 45.100 -0.018 0.000 0.632 72 G HN 0.722 nan 8.290 nan 0.000 0.503 73 I N 1.595 122.146 120.570 -0.033 0.000 2.428 73 I HA 0.633 4.803 4.170 0.000 0.000 0.289 73 I C 1.382 177.478 176.117 -0.036 0.000 1.019 73 I CA 0.436 61.711 61.300 -0.042 0.000 1.351 73 I CB 1.062 39.030 38.000 -0.053 0.000 1.412 73 I HN 0.251 nan 8.210 nan 0.000 0.513 74 A N 6.269 129.066 122.820 -0.038 0.000 2.013 74 A HA 0.246 4.566 4.320 0.000 0.000 0.204 74 A C 0.709 178.266 177.584 -0.044 0.000 1.262 74 A CA 0.411 52.429 52.037 -0.032 0.000 0.800 74 A CB 0.418 19.405 19.000 -0.021 0.000 0.909 74 A HN 0.689 nan 8.150 nan 0.000 0.472 75 K N -0.301 120.062 120.400 -0.063 0.000 2.501 75 K HA 0.615 4.935 4.320 0.000 0.000 0.252 75 K C -1.865 174.677 176.600 -0.097 0.000 0.934 75 K CA -0.506 55.731 56.287 -0.084 0.000 0.797 75 K CB 3.010 35.437 32.500 -0.121 0.000 1.270 75 K HN -0.048 nan 8.250 nan 0.000 0.431 76 V N 4.002 123.864 119.914 -0.087 0.000 2.407 76 V HA 0.386 4.506 4.120 0.000 0.000 0.291 76 V C -0.691 175.356 176.094 -0.079 0.000 1.018 76 V CA -0.858 61.388 62.300 -0.090 0.000 0.842 76 V CB 1.252 33.028 31.823 -0.080 0.000 0.996 76 V HN 0.577 nan 8.190 nan 0.000 0.426 77 L N 5.333 126.505 121.223 -0.084 0.000 2.295 77 L HA 0.642 4.983 4.340 0.000 0.000 0.285 77 L C -0.508 176.336 176.870 -0.042 0.000 1.035 77 L CA -0.717 54.095 54.840 -0.047 0.000 0.806 77 L CB 1.792 43.831 42.059 -0.033 0.000 1.214 77 L HN 0.354 nan 8.230 nan 0.000 0.426 78 V N 2.684 122.589 119.914 -0.016 0.000 2.357 78 V HA 0.610 4.730 4.120 0.000 0.000 0.284 78 V C 0.178 176.287 176.094 0.025 0.000 1.018 78 V CA -0.491 61.800 62.300 -0.014 0.000 0.841 78 V CB 1.454 33.270 31.823 -0.012 0.000 0.991 78 V HN 0.834 nan 8.190 nan 0.000 0.437 79 A N 4.738 127.571 122.820 0.021 0.000 2.431 79 A HA 0.628 4.948 4.320 0.000 0.000 0.318 79 A C -0.384 177.311 177.584 0.186 0.000 1.330 79 A CA -0.454 51.639 52.037 0.092 0.000 0.804 79 A CB 0.652 19.652 19.000 -0.000 0.000 1.135 79 A HN 0.780 nan 8.150 nan 0.000 0.483 80 Q N 1.745 121.680 119.800 0.225 0.000 2.325 80 Q HA 0.591 4.931 4.340 0.000 0.000 0.262 80 Q C -1.423 174.773 176.000 0.327 0.000 0.968 80 Q CA -0.395 55.557 55.803 0.248 0.000 0.877 80 Q CB 0.961 29.779 28.738 0.132 0.000 1.253 80 Q HN 0.886 nan 8.270 nan 0.000 0.448 81 H N 1.535 120.716 119.070 0.185 0.000 3.081 81 H HA 0.096 4.653 4.556 0.000 0.000 0.322 81 H C -0.557 174.705 175.328 -0.110 0.000 1.266 81 H CA -0.428 55.602 56.048 -0.030 0.000 1.279 81 H CB 1.312 30.959 29.762 -0.191 0.000 1.954 81 H HN 0.693 nan 8.280 nan 0.000 0.530 82 D N 2.273 122.282 120.400 -0.652 0.000 2.265 82 D HA -0.139 4.501 4.640 0.000 0.000 0.208 82 D C 1.986 178.097 176.300 -0.315 0.000 0.977 82 D CA 1.196 54.946 54.000 -0.416 0.000 0.871 82 D CB 0.292 40.847 40.800 -0.407 0.000 0.925 82 D HN 0.246 nan 8.370 nan 0.000 0.485 83 V N 0.458 120.156 119.914 -0.359 0.000 2.720 83 V HA -0.242 3.879 4.120 0.000 0.000 0.256 83 V C 0.945 176.909 176.094 -0.217 0.000 1.082 83 V CA 1.280 63.444 62.300 -0.227 0.000 1.101 83 V CB -0.566 31.158 31.823 -0.164 0.000 0.693 83 V HN 0.149 nan 8.190 nan 0.000 0.479 84 Y N 0.661 120.987 120.300 0.044 0.000 2.471 84 Y HA 0.269 4.819 4.550 0.000 0.000 0.321 84 Y C 1.203 177.056 175.900 -0.078 0.000 1.195 84 Y CA -0.584 57.522 58.100 0.010 0.000 1.272 84 Y CB -0.816 37.664 38.460 0.034 0.000 1.097 84 Y HN 0.202 nan 8.280 nan 0.000 0.507 85 K N 0.779 121.165 120.400 -0.024 0.000 2.363 85 K HA 0.295 4.615 4.320 0.000 0.000 0.289 85 K C 1.089 177.538 176.600 -0.253 0.000 1.063 85 K CA 0.944 57.127 56.287 -0.173 0.000 0.967 85 K CB -0.302 32.111 32.500 -0.145 0.000 0.987 85 K HN 0.573 nan 8.250 nan 0.000 0.473 86 G N 3.646 112.150 108.800 -0.493 0.000 2.175 86 G HA2 -0.274 3.686 3.960 0.000 0.000 0.244 86 G HA3 -0.274 3.686 3.960 0.000 0.000 0.244 86 G C 0.303 175.135 174.900 -0.112 0.000 0.982 86 G CA -0.076 44.676 45.100 -0.580 0.000 0.641 86 G HN 0.784 nan 8.290 nan 0.000 0.527 87 L N -0.619 120.590 121.223 -0.025 0.000 3.739 87 L HA -0.182 4.158 4.340 0.000 0.000 0.442 87 L C 0.867 177.847 176.870 0.182 0.000 1.241 87 L CA 0.322 55.233 54.840 0.118 0.000 0.819 87 L CB -1.355 40.772 42.059 0.113 0.000 1.679 87 L HN 0.422 nan 8.230 nan 0.000 0.889 88 L N 0.825 122.145 121.223 0.162 0.000 2.455 88 L HA 0.042 4.382 4.340 0.000 0.000 0.272 88 L C -0.592 176.348 176.870 0.117 0.000 1.174 88 L CA -1.400 53.527 54.840 0.146 0.000 0.869 88 L CB 0.268 42.413 42.059 0.144 0.000 1.130 88 L HN -0.052 nan 8.230 nan 0.000 0.474 89 P HA -0.181 nan 4.420 nan 0.000 0.216 89 P C 0.900 178.223 177.300 0.038 0.000 1.150 89 P CA 1.107 64.217 63.100 0.016 0.000 0.843 89 P CB 0.270 31.960 31.700 -0.018 0.000 0.787 90 E N -0.726 119.507 120.200 0.054 0.000 2.265 90 E HA -0.159 4.191 4.350 0.000 0.000 0.196 90 E C 1.790 178.438 176.600 0.081 0.000 0.996 90 E CA 0.938 57.371 56.400 0.055 0.000 0.832 90 E CB -0.474 29.257 29.700 0.052 0.000 0.756 90 E HN 0.368 nan 8.360 nan 0.000 0.491 91 E N -0.351 119.922 120.200 0.121 0.000 2.201 91 E HA 0.085 4.435 4.350 0.000 0.000 0.193 91 E C 2.078 178.826 176.600 0.246 0.000 0.957 91 E CA 0.227 56.739 56.400 0.186 0.000 0.858 91 E CB 0.050 29.886 29.700 0.226 0.000 0.816 91 E HN 0.286 nan 8.360 nan 0.000 0.475 92 L N 0.982 122.307 121.223 0.170 0.000 2.179 92 L HA -0.075 4.265 4.340 0.000 0.000 0.208 92 L C 2.398 179.291 176.870 0.038 0.000 1.096 92 L CA 1.051 55.934 54.840 0.073 0.000 0.779 92 L CB -0.468 41.606 42.059 0.026 0.000 0.922 92 L HN 0.091 nan 8.230 nan 0.000 0.443 93 T N 0.295 114.869 114.554 0.034 0.000 2.652 93 T HA -0.139 4.211 4.350 0.000 0.000 0.267 93 T C -0.470 174.250 174.700 0.034 0.000 1.039 93 T CA 1.572 63.681 62.100 0.015 0.000 1.153 93 T CB -1.163 67.709 68.868 0.006 0.000 0.863 93 T HN 0.208 nan 8.240 nan 0.000 0.428 94 P HA -0.029 nan 4.420 nan 0.000 0.216 94 P C 1.730 179.069 177.300 0.065 0.000 1.150 94 P CA 0.651 63.784 63.100 0.055 0.000 0.837 94 P CB -0.174 31.564 31.700 0.063 0.000 0.786 95 L N -0.740 120.533 121.223 0.084 0.000 2.017 95 L HA -0.179 4.161 4.340 0.000 0.000 0.208 95 L C 2.133 179.038 176.870 0.059 0.000 1.073 95 L CA 2.050 56.938 54.840 0.080 0.000 0.745 95 L CB -0.784 41.308 42.059 0.055 0.000 0.894 95 L HN -0.039 nan 8.230 nan 0.000 0.432 96 I N -0.136 120.456 120.570 0.036 0.000 2.286 96 I HA -0.355 3.816 4.170 0.000 0.000 0.248 96 I C 2.524 178.684 176.117 0.071 0.000 1.115 96 I CA 1.070 62.393 61.300 0.039 0.000 1.392 96 I CB -0.206 37.793 38.000 -0.003 0.000 1.065 96 I HN 0.290 nan 8.210 nan 0.000 0.418 97 L N 0.432 121.687 121.223 0.054 0.000 2.093 97 L HA -0.175 4.165 4.340 0.000 0.000 0.208 97 L C 2.883 179.789 176.870 0.061 0.000 1.085 97 L CA 1.207 56.080 54.840 0.054 0.000 0.755 97 L CB -0.827 41.253 42.059 0.034 0.000 0.904 97 L HN 0.234 nan 8.230 nan 0.000 0.435 98 A N -0.004 122.852 122.820 0.060 0.000 1.858 98 A HA -0.202 4.118 4.320 0.000 0.000 0.216 98 A C 2.383 180.012 177.584 0.075 0.000 1.190 98 A CA 2.402 54.468 52.037 0.049 0.000 0.617 98 A CB -1.007 18.023 19.000 0.050 0.000 0.827 98 A HN 0.373 nan 8.150 nan 0.000 0.443 99 T N -0.465 114.181 114.554 0.154 0.000 2.788 99 T HA -0.176 4.175 4.350 0.000 0.000 0.268 99 T C 2.084 177.000 174.700 0.360 0.000 1.044 99 T CA 1.782 64.072 62.100 0.315 0.000 1.139 99 T CB -0.219 68.862 68.868 0.354 0.000 0.867 99 T HN 0.580 nan 8.240 nan 0.000 0.454 100 Q N 1.451 121.408 119.800 0.262 0.000 2.046 100 Q HA -0.024 4.316 4.340 0.000 0.000 0.200 100 Q C 2.077 178.109 176.000 0.054 0.000 0.975 100 Q CA 1.651 57.588 55.803 0.223 0.000 0.836 100 Q CB -0.178 28.667 28.738 0.179 0.000 0.896 100 Q HN 0.435 nan 8.270 nan 0.000 0.428 101 K N -0.073 120.337 120.400 0.017 0.000 2.032 101 K HA -0.229 4.091 4.320 0.000 0.000 0.209 101 K C 2.232 178.757 176.600 -0.124 0.000 1.048 101 K CA 1.708 57.970 56.287 -0.042 0.000 0.927 101 K CB -0.220 32.257 32.500 -0.038 0.000 0.712 101 K HN 0.360 nan 8.250 nan 0.000 0.441 102 Q N -0.351 119.332 119.800 -0.196 0.000 2.079 102 Q HA -0.117 4.223 4.340 0.000 0.000 0.200 102 Q C 1.060 176.673 176.000 -0.644 0.000 0.974 102 Q CA 1.524 57.053 55.803 -0.458 0.000 0.840 102 Q CB 0.185 28.546 28.738 -0.628 0.000 0.898 102 Q HN 0.276 nan 8.270 nan 0.000 0.430 103 F N 0.011 119.820 119.950 -0.235 0.000 2.706 103 F HA 0.279 4.807 4.527 0.000 0.000 0.308 103 F C -0.079 175.392 175.800 -0.548 0.000 1.095 103 F CA -0.434 57.300 58.000 -0.442 0.000 1.244 103 F CB 0.506 39.069 39.000 -0.727 0.000 1.063 103 F HN -0.051 nan 8.300 nan 0.000 0.582 104 N N 1.464 120.016 118.700 -0.247 0.000 2.614 104 N HA -0.255 4.485 4.740 0.000 0.000 0.276 104 N C -1.090 174.336 175.510 -0.139 0.000 1.119 104 N CA 0.582 53.548 53.050 -0.139 0.000 0.742 104 N CB -1.386 37.053 38.487 -0.080 0.000 0.900 104 N HN 0.267 nan 8.380 nan 0.000 0.549 105 Y N -0.319 120.041 120.300 0.100 0.000 2.326 105 Y HA 0.121 4.672 4.550 0.000 0.000 0.333 105 Y C 2.280 178.218 175.900 0.064 0.000 1.240 105 Y CA 0.167 58.321 58.100 0.090 0.000 1.365 105 Y CB 0.623 39.131 38.460 0.079 0.000 1.289 105 Y HN 0.267 nan 8.280 nan 0.000 0.548 106 T N -3.031 111.672 114.554 0.248 0.000 3.037 106 T HA 0.177 4.528 4.350 0.000 0.000 0.251 106 T C -0.150 174.483 174.700 -0.112 0.000 1.079 106 T CA 0.410 62.553 62.100 0.070 0.000 1.067 106 T CB -0.267 68.661 68.868 0.099 0.000 0.948 106 T HN 0.611 nan 8.240 nan 0.000 0.496 107 H N -0.296 118.892 119.070 0.197 0.000 2.759 107 H HA 0.672 5.228 4.556 0.000 0.000 0.354 107 H C -1.219 174.128 175.328 0.032 0.000 1.074 107 H CA -0.781 55.380 56.048 0.189 0.000 1.226 107 H CB 1.696 31.625 29.762 0.279 0.000 1.648 107 H HN 0.155 nan 8.280 nan 0.000 0.529 108 I N 3.530 124.119 120.570 0.031 0.000 2.447 108 I HA 0.414 4.584 4.170 0.000 0.000 0.287 108 I C -0.428 175.439 176.117 -0.417 0.000 1.023 108 I CA -0.691 60.502 61.300 -0.178 0.000 1.083 108 I CB 0.921 38.849 38.000 -0.121 0.000 1.245 108 I HN 0.692 nan 8.210 nan 0.000 0.434 109 C N 3.790 122.779 119.300 -0.519 0.000 3.154 109 C HA 1.057 5.517 4.460 0.000 0.000 0.312 109 C C -0.388 174.351 174.990 -0.417 0.000 1.349 109 C CA -0.553 58.017 59.018 -0.746 0.000 1.518 109 C CB 1.314 28.270 27.740 -1.306 0.000 1.934 109 C HN 0.981 nan 8.230 nan 0.000 0.462 110 A N 0.069 122.676 122.820 -0.356 0.000 2.608 110 A HA 0.847 5.167 4.320 0.000 0.000 0.292 110 A C -0.256 177.258 177.584 -0.117 0.000 1.066 110 A CA 0.218 52.153 52.037 -0.169 0.000 0.676 110 A CB 0.397 19.328 19.000 -0.114 0.000 1.277 110 A HN 2.483 nan 8.150 nan 0.000 0.413 111 G N -0.045 108.739 108.800 -0.027 0.000 2.441 111 G HA2 0.591 4.551 3.960 0.000 0.000 0.243 111 G HA3 0.591 4.551 3.960 0.000 0.000 0.243 111 G C 0.579 175.491 174.900 0.020 0.000 1.281 111 G CA 0.322 45.426 45.100 0.006 0.000 0.854 111 G HN 1.943 nan 8.290 nan 0.000 0.560 112 A N 2.072 124.907 122.820 0.026 0.000 3.051 112 A HA 0.491 4.811 4.320 0.000 0.000 0.257 112 A C 1.266 178.873 177.584 0.038 0.000 1.785 112 A CA 0.199 52.250 52.037 0.023 0.000 1.420 112 A CB -0.945 18.075 19.000 0.033 0.000 1.063 112 A HN 1.093 nan 8.150 nan 0.000 0.630 113 S N -0.384 115.349 115.700 0.055 0.000 2.745 113 S HA 0.689 5.159 4.470 0.000 0.000 0.292 113 S C 1.427 176.070 174.600 0.072 0.000 1.127 113 S CA -0.104 58.140 58.200 0.073 0.000 1.007 113 S CB 1.128 64.391 63.200 0.106 0.000 1.165 113 S HN 1.002 nan 8.310 nan 0.000 0.544 114 A N 0.247 123.117 122.820 0.084 0.000 1.940 114 A HA 0.014 4.335 4.320 0.000 0.000 0.219 114 A C 1.857 179.501 177.584 0.099 0.000 1.176 114 A CA 1.704 53.787 52.037 0.076 0.000 0.631 114 A CB -1.217 17.831 19.000 0.080 0.000 0.814 114 A HN 0.899 nan 8.150 nan 0.000 0.446 115 F N 1.032 120.977 119.950 -0.008 0.000 2.084 115 F HA 0.017 4.544 4.527 0.000 0.000 0.296 115 F C 2.315 178.099 175.800 -0.026 0.000 1.111 115 F CA 1.696 59.686 58.000 -0.016 0.000 1.224 115 F CB -0.847 38.137 39.000 -0.026 0.000 0.991 115 F HN 0.184 nan 8.300 nan 0.000 0.471 116 G N 0.335 109.086 108.800 -0.082 0.000 2.440 116 G HA2 -0.274 3.686 3.960 0.000 0.000 0.218 116 G HA3 -0.274 3.686 3.960 0.000 0.000 0.218 116 G C 1.719 176.497 174.900 -0.203 0.000 1.154 116 G CA 0.952 45.924 45.100 -0.214 0.000 0.767 116 G HN 0.382 nan 8.290 nan 0.000 0.552 117 K N 0.135 120.471 120.400 -0.106 0.000 2.097 117 K HA -0.064 4.256 4.320 0.000 0.000 0.206 117 K C 2.260 178.796 176.600 -0.106 0.000 1.049 117 K CA 1.011 57.248 56.287 -0.084 0.000 0.933 117 K CB -0.245 32.232 32.500 -0.038 0.000 0.717 117 K HN 0.367 nan 8.250 nan 0.000 0.442 118 N N 0.773 119.397 118.700 -0.126 0.000 2.106 118 N HA -0.156 4.584 4.740 0.000 0.000 0.188 118 N C 1.859 177.266 175.510 -0.172 0.000 1.029 118 N CA 0.777 53.757 53.050 -0.117 0.000 0.848 118 N CB 0.124 38.562 38.487 -0.081 0.000 1.007 118 N HN 0.041 nan 8.380 nan 0.000 0.423 119 L N 1.299 122.338 121.223 -0.307 0.000 2.071 119 L HA 0.096 4.436 4.340 0.000 0.000 0.201 119 L C 2.194 178.930 176.870 -0.223 0.000 1.076 119 L CA 1.060 55.708 54.840 -0.319 0.000 0.755 119 L CB -0.818 40.889 42.059 -0.588 0.000 0.915 119 L HN 0.139 nan 8.230 nan 0.000 0.445 120 L N -0.006 121.080 121.223 -0.229 0.000 2.043 120 L HA -0.172 4.168 4.340 0.000 0.000 0.212 120 L C -0.222 176.581 176.870 -0.111 0.000 1.075 120 L CA 1.547 56.286 54.840 -0.169 0.000 0.752 120 L CB -1.823 40.134 42.059 -0.170 0.000 0.891 120 L HN 0.283 nan 8.230 nan 0.000 0.432 121 P HA -0.141 nan 4.420 nan 0.000 0.223 121 P C 1.426 178.695 177.300 -0.051 0.000 1.151 121 P CA 1.091 64.155 63.100 -0.060 0.000 0.787 121 P CB -0.073 31.596 31.700 -0.052 0.000 0.788 122 R N -0.154 120.309 120.500 -0.062 0.000 2.090 122 R HA -0.054 4.286 4.340 0.000 0.000 0.228 122 R C 1.761 178.038 176.300 -0.039 0.000 1.110 122 R CA 1.112 57.185 56.100 -0.045 0.000 0.973 122 R CB -0.598 29.674 30.300 -0.046 0.000 0.869 122 R HN 0.013 nan 8.270 nan 0.000 0.440 123 V N 1.071 120.953 119.914 -0.053 0.000 2.358 123 V HA -0.197 3.923 4.120 0.000 0.000 0.246 123 V C 2.491 178.569 176.094 -0.027 0.000 1.047 123 V CA 1.875 64.150 62.300 -0.041 0.000 1.035 123 V CB -0.722 31.065 31.823 -0.060 0.000 0.658 123 V HN 0.482 nan 8.190 nan 0.000 0.452 124 A N 0.135 122.936 122.820 -0.032 0.000 1.940 124 A HA -0.142 4.178 4.320 0.000 0.000 0.219 124 A C 2.429 180.007 177.584 -0.010 0.000 1.176 124 A CA 2.155 54.181 52.037 -0.018 0.000 0.631 124 A CB -0.769 18.220 19.000 -0.019 0.000 0.814 124 A HN 0.576 nan 8.150 nan 0.000 0.446 125 A N -0.291 122.522 122.820 -0.013 0.000 1.902 125 A HA -0.140 4.180 4.320 0.000 0.000 0.217 125 A C 2.031 179.613 177.584 -0.003 0.000 1.181 125 A CA 1.794 53.827 52.037 -0.007 0.000 0.623 125 A CB -0.324 18.670 19.000 -0.010 0.000 0.818 125 A HN 0.346 nan 8.150 nan 0.000 0.443 126 K N -0.088 120.310 120.400 -0.004 0.000 2.148 126 K HA 0.037 4.357 4.320 0.000 0.000 0.204 126 K C 1.595 178.198 176.600 0.004 0.000 1.050 126 K CA 0.884 57.171 56.287 0.001 0.000 0.942 126 K CB -0.534 31.967 32.500 0.002 0.000 0.724 126 K HN 0.559 nan 8.250 nan 0.000 0.446 127 L N 0.497 121.723 121.223 0.004 0.000 2.509 127 L HA 0.047 4.387 4.340 0.000 0.000 0.222 127 L C -0.111 176.764 176.870 0.008 0.000 1.123 127 L CA 0.145 54.990 54.840 0.009 0.000 0.856 127 L CB -0.326 41.740 42.059 0.012 0.000 0.985 127 L HN 0.237 nan 8.230 nan 0.000 0.456 128 E N 0.185 120.388 120.200 0.005 0.000 2.416 128 E HA -0.169 4.181 4.350 0.000 0.000 0.249 128 E C -0.499 176.105 176.600 0.007 0.000 1.124 128 E CA 0.354 56.757 56.400 0.005 0.000 0.732 128 E CB -1.619 28.084 29.700 0.005 0.000 1.286 128 E HN 0.388 nan 8.360 nan 0.000 0.394 129 V N -3.683 116.236 119.914 0.008 0.000 3.074 129 V HA 0.896 5.016 4.120 0.000 0.000 0.314 129 V C 0.029 176.131 176.094 0.012 0.000 1.117 129 V CA -0.568 61.740 62.300 0.013 0.000 1.014 129 V CB 2.224 34.057 31.823 0.017 0.000 1.057 129 V HN 0.215 nan 8.190 nan 0.000 0.438 130 A N 3.650 126.481 122.820 0.019 0.000 2.252 130 A HA 0.832 5.152 4.320 0.000 0.000 0.309 130 A C -1.953 175.645 177.584 0.024 0.000 1.285 130 A CA -1.498 50.549 52.037 0.018 0.000 0.900 130 A CB -0.039 18.975 19.000 0.022 0.000 1.157 130 A HN 0.848 nan 8.150 nan 0.000 0.536 131 P HA 0.458 nan 4.420 nan 0.000 0.276 131 P C -0.811 176.498 177.300 0.014 0.000 1.252 131 P CA -0.291 62.817 63.100 0.013 0.000 0.802 131 P CB 1.014 32.709 31.700 -0.010 0.000 1.035 132 I N 0.434 121.012 120.570 0.013 0.000 2.406 132 I HA 0.270 4.440 4.170 0.000 0.000 0.290 132 I C 0.384 176.505 176.117 0.007 0.000 0.999 132 I CA -0.559 60.738 61.300 -0.006 0.000 1.124 132 I CB 1.126 39.062 38.000 -0.106 0.000 1.289 132 I HN 0.219 nan 8.210 nan 0.000 0.441 133 S N 3.674 119.378 115.700 0.007 0.000 2.525 133 S HA 0.251 4.721 4.470 0.000 0.000 0.290 133 S C -0.004 174.613 174.600 0.029 0.000 1.152 133 S CA -0.283 57.924 58.200 0.010 0.000 1.072 133 S CB 1.025 64.223 63.200 -0.003 0.000 1.027 133 S HN 0.715 nan 8.310 nan 0.000 0.500 134 D N 1.633 122.058 120.400 0.041 0.000 2.735 134 D HA -0.179 4.461 4.640 0.000 0.000 0.235 134 D C -0.005 176.349 176.300 0.091 0.000 1.175 134 D CA 0.460 54.497 54.000 0.062 0.000 0.683 134 D CB -1.320 39.504 40.800 0.039 0.000 1.008 134 D HN 0.624 nan 8.370 nan 0.000 0.416 135 I N -1.950 118.693 120.570 0.122 0.000 2.692 135 I HA 0.162 4.332 4.170 0.000 0.000 0.284 135 I C 1.846 178.103 176.117 0.233 0.000 1.159 135 I CA -0.453 60.937 61.300 0.151 0.000 1.423 135 I CB 0.795 38.860 38.000 0.109 0.000 1.380 135 I HN 0.180 nan 8.210 nan 0.000 0.580 136 I N 2.496 123.169 120.570 0.172 0.000 4.057 136 I HA 0.686 4.856 4.170 0.000 0.000 0.334 136 I C 0.584 176.700 176.117 -0.000 0.000 1.308 136 I CA -0.062 61.292 61.300 0.090 0.000 1.125 136 I CB 0.271 38.281 38.000 0.017 0.000 1.034 136 I HN 0.740 nan 8.210 nan 0.000 0.401 137 A N 1.295 124.206 122.820 0.152 0.000 2.605 137 A HA 0.759 5.079 4.320 0.000 0.000 0.294 137 A C -1.406 176.336 177.584 0.263 0.000 1.062 137 A CA -0.430 51.687 52.037 0.133 0.000 0.682 137 A CB 1.123 20.131 19.000 0.012 0.000 1.278 137 A HN 0.214 nan 8.150 nan 0.000 0.410 138 I N 1.828 122.553 120.570 0.259 0.000 2.382 138 I HA 0.334 4.504 4.170 0.000 0.000 0.286 138 I C 0.675 176.801 176.117 0.015 0.000 1.002 138 I CA -0.380 61.016 61.300 0.159 0.000 1.135 138 I CB 2.117 40.237 38.000 0.199 0.000 1.288 138 I HN 0.853 nan 8.210 nan 0.000 0.448 139 K N 3.111 123.452 120.400 -0.099 0.000 2.308 139 K HA 0.163 4.483 4.320 0.000 0.000 0.197 139 K C 0.346 176.871 176.600 -0.125 0.000 1.049 139 K CA 0.386 56.616 56.287 -0.095 0.000 0.991 139 K CB 0.454 32.894 32.500 -0.100 0.000 0.836 139 K HN 0.760 nan 8.250 nan 0.000 0.500 140 S N -1.406 114.166 115.700 -0.213 0.000 2.636 140 S HA 0.219 4.689 4.470 0.000 0.000 0.266 140 S C -2.810 171.623 174.600 -0.278 0.000 1.147 140 S CA -1.122 56.965 58.200 -0.189 0.000 0.815 140 S CB 1.471 64.579 63.200 -0.154 0.000 1.119 140 S HN -0.295 nan 8.310 nan 0.000 0.470 141 P HA -0.013 nan 4.420 nan 0.000 0.226 141 P C 0.201 177.488 177.300 -0.022 0.000 1.146 141 P CA 1.640 64.717 63.100 -0.040 0.000 0.773 141 P CB -0.179 31.571 31.700 0.083 0.000 0.772 142 D N -4.302 115.929 120.400 -0.282 0.000 2.556 142 D HA 0.054 4.694 4.640 0.000 0.000 0.237 142 D C -0.431 175.530 176.300 -0.566 0.000 1.296 142 D CA 0.006 53.825 54.000 -0.302 0.000 0.807 142 D CB -0.444 40.311 40.800 -0.075 0.000 1.084 142 D HN -0.143 nan 8.370 nan 0.000 0.510 143 T N 0.724 114.756 114.554 -0.870 0.000 2.847 143 T HA 0.545 4.895 4.350 0.000 0.000 0.291 143 T C -0.967 173.256 174.700 -0.795 0.000 0.998 143 T CA -0.459 61.273 62.100 -0.614 0.000 0.967 143 T CB 0.683 69.374 68.868 -0.295 0.000 0.954 143 T HN -0.074 nan 8.240 nan 0.000 0.441 144 F N 1.007 120.921 119.950 -0.061 0.000 2.579 144 F HA 0.771 5.298 4.527 0.000 0.000 0.324 144 F C -0.175 175.610 175.800 -0.025 0.000 1.058 144 F CA -1.339 56.621 58.000 -0.066 0.000 0.944 144 F CB 1.453 40.376 39.000 -0.128 0.000 1.245 144 F HN 0.163 nan 8.300 nan 0.000 0.477 145 V N 1.985 122.013 119.914 0.191 0.000 2.555 145 V HA 0.745 4.865 4.120 0.000 0.000 0.302 145 V C -0.473 175.688 176.094 0.112 0.000 1.038 145 V CA -0.820 61.547 62.300 0.111 0.000 0.887 145 V CB 1.778 33.639 31.823 0.063 0.000 0.991 145 V HN 0.867 nan 8.190 nan 0.000 0.434 146 R N 1.474 122.025 120.500 0.084 0.000 2.781 146 R HA 0.822 5.162 4.340 0.000 0.000 0.269 146 R C -0.779 175.552 176.300 0.052 0.000 1.025 146 R CA -0.764 55.378 56.100 0.069 0.000 0.914 146 R CB 1.915 32.253 30.300 0.064 0.000 1.236 146 R HN 0.618 nan 8.270 nan 0.000 0.465 147 T N -0.665 113.914 114.554 0.042 0.000 2.925 147 T HA 0.709 5.059 4.350 0.000 0.000 0.285 147 T C 0.518 175.239 174.700 0.035 0.000 1.021 147 T CA -0.826 61.299 62.100 0.041 0.000 1.042 147 T CB 0.965 69.852 68.868 0.032 0.000 1.037 147 T HN 0.647 nan 8.240 nan 0.000 0.481 148 I N -2.240 118.365 120.570 0.059 0.000 3.174 148 I HA 0.617 4.787 4.170 0.000 0.000 0.313 148 I C -1.064 175.123 176.117 0.117 0.000 1.155 148 I CA -2.060 59.258 61.300 0.029 0.000 0.977 148 I CB 1.294 39.315 38.000 0.035 0.000 1.248 148 I HN 0.734 nan 8.210 nan 0.000 0.453 149 Y N 2.687 122.990 120.300 0.004 0.000 3.027 149 Y HA -0.120 4.430 4.550 0.000 0.000 0.195 149 Y C 1.080 176.980 175.900 -0.001 0.000 1.381 149 Y CA 0.968 59.069 58.100 0.002 0.000 1.015 149 Y CB -1.695 36.766 38.460 0.003 0.000 1.329 149 Y HN 1.219 nan 8.280 nan 0.000 0.462 150 A N -0.836 122.025 122.820 0.067 0.000 2.783 150 A HA 0.059 4.379 4.320 0.000 0.000 0.292 150 A C 1.969 179.578 177.584 0.042 0.000 1.495 150 A CA 1.756 53.819 52.037 0.043 0.000 0.787 150 A CB -1.645 17.385 19.000 0.051 0.000 1.017 150 A HN 2.585 nan 8.150 nan 0.000 0.516 151 G N -1.517 107.310 108.800 0.046 0.000 2.148 151 G HA2 -0.326 3.634 3.960 0.000 0.000 0.254 151 G HA3 -0.326 3.634 3.960 0.000 0.000 0.254 151 G C 0.422 175.347 174.900 0.042 0.000 0.981 151 G CA 0.720 45.840 45.100 0.033 0.000 0.670 151 G HN 1.004 nan 8.290 nan 0.000 0.528 152 N N 0.470 119.215 118.700 0.074 0.000 2.336 152 N HA 0.420 5.160 4.740 0.000 0.000 0.189 152 N C 0.726 176.266 175.510 0.050 0.000 1.113 152 N CA 1.060 54.143 53.050 0.054 0.000 0.858 152 N CB 0.597 39.114 38.487 0.051 0.000 0.970 152 N HN 1.023 nan 8.380 nan 0.000 0.471 153 A N 0.389 123.257 122.820 0.079 0.000 2.520 153 A HA 0.577 4.897 4.320 0.000 0.000 0.298 153 A C -1.521 176.103 177.584 0.066 0.000 1.051 153 A CA -0.558 51.520 52.037 0.069 0.000 0.690 153 A CB 1.276 20.337 19.000 0.101 0.000 1.281 153 A HN 0.012 nan 8.150 nan 0.000 0.402 154 L N 1.203 122.453 121.223 0.046 0.000 2.272 154 L HA 0.524 4.864 4.340 0.000 0.000 0.289 154 L C -0.216 176.681 176.870 0.045 0.000 1.032 154 L CA -0.303 54.560 54.840 0.040 0.000 0.810 154 L CB 0.932 43.005 42.059 0.024 0.000 1.205 154 L HN 0.759 nan 8.230 nan 0.000 0.422 155 C N 3.196 122.527 119.300 0.052 0.000 2.301 155 C HA 0.656 5.116 4.460 0.000 0.000 0.323 155 C C 0.330 175.352 174.990 0.053 0.000 1.265 155 C CA -0.371 58.679 59.018 0.054 0.000 1.503 155 C CB 0.152 27.929 27.740 0.061 0.000 2.195 155 C HN 0.889 nan 8.230 nan 0.000 0.477 156 T N 5.705 120.284 114.554 0.041 0.000 2.743 156 T HA 0.480 4.830 4.350 0.000 0.000 0.293 156 T C -0.185 174.540 174.700 0.041 0.000 0.945 156 T CA -0.198 61.925 62.100 0.037 0.000 1.030 156 T CB 0.828 69.704 68.868 0.014 0.000 0.912 156 T HN 0.579 nan 8.240 nan 0.000 0.483 157 V N 3.629 123.580 119.914 0.062 0.000 2.555 157 V HA 0.538 4.658 4.120 0.000 0.000 0.302 157 V C -0.054 176.068 176.094 0.047 0.000 1.038 157 V CA -1.139 61.204 62.300 0.071 0.000 0.887 157 V CB 1.877 33.770 31.823 0.117 0.000 0.991 157 V HN 0.683 nan 8.190 nan 0.000 0.434 158 K N 3.389 123.805 120.400 0.026 0.000 2.263 158 K HA 0.488 4.808 4.320 0.000 0.000 0.272 158 K C -0.857 175.767 176.600 0.041 0.000 1.033 158 K CA -0.102 56.183 56.287 -0.003 0.000 0.884 158 K CB 0.888 33.380 32.500 -0.014 0.000 1.107 158 K HN 0.793 nan 8.250 nan 0.000 0.460 159 C N 5.521 124.860 119.300 0.065 0.000 2.251 159 C HA 0.460 4.920 4.460 0.000 0.000 0.323 159 C C -0.192 174.838 174.990 0.066 0.000 1.241 159 C CA -0.591 58.494 59.018 0.112 0.000 1.601 159 C CB -0.456 27.435 27.740 0.252 0.000 2.251 159 C HN 0.906 nan 8.230 nan 0.000 0.488 160 D N 3.101 123.528 120.400 0.045 0.000 2.388 160 D HA 0.093 4.733 4.640 0.000 0.000 0.221 160 D C 0.529 176.845 176.300 0.025 0.000 1.133 160 D CA 0.222 54.238 54.000 0.027 0.000 0.831 160 D CB 0.356 41.166 40.800 0.018 0.000 0.962 160 D HN 0.690 nan 8.370 nan 0.000 0.502 161 E N 1.159 121.380 120.200 0.035 0.000 2.390 161 E HA -0.013 4.338 4.350 0.000 0.000 0.261 161 E C 1.612 178.217 176.600 0.009 0.000 1.076 161 E CA -0.057 56.357 56.400 0.025 0.000 0.905 161 E CB 1.185 30.906 29.700 0.034 0.000 0.984 161 E HN 0.229 nan 8.360 nan 0.000 0.427 162 K N 0.136 120.539 120.400 0.005 0.000 2.147 162 K HA -0.055 4.265 4.320 0.000 0.000 0.205 162 K C 0.505 177.096 176.600 -0.015 0.000 1.049 162 K CA 0.930 57.216 56.287 -0.002 0.000 0.936 162 K CB 0.054 32.557 32.500 0.004 0.000 0.722 162 K HN 0.143 nan 8.250 nan 0.000 0.446 163 V N 1.906 121.814 119.914 -0.010 0.000 2.531 163 V HA 0.233 4.354 4.120 0.000 0.000 0.301 163 V C -0.963 175.125 176.094 -0.010 0.000 1.034 163 V CA -1.089 61.199 62.300 -0.020 0.000 0.865 163 V CB 1.709 33.543 31.823 0.018 0.000 0.995 163 V HN 0.055 nan 8.190 nan 0.000 0.424 164 K N 3.343 123.712 120.400 -0.051 0.000 2.267 164 K HA 0.552 4.873 4.320 0.000 0.000 0.282 164 K C -0.750 175.970 176.600 0.200 0.000 1.078 164 K CA -0.063 56.280 56.287 0.093 0.000 0.903 164 K CB 1.318 33.909 32.500 0.152 0.000 1.111 164 K HN 0.501 nan 8.250 nan 0.000 0.475 165 V N 5.917 125.913 119.914 0.137 0.000 2.370 165 V HA 0.590 4.710 4.120 0.000 0.000 0.283 165 V C -0.732 175.415 176.094 0.088 0.000 1.023 165 V CA -0.733 61.591 62.300 0.040 0.000 0.857 165 V CB -0.106 31.707 31.823 -0.016 0.000 0.985 165 V HN 0.641 nan 8.190 nan 0.000 0.443 166 F N 2.154 122.007 119.950 -0.162 0.000 2.654 166 F HA 0.848 5.375 4.527 0.000 0.000 0.308 166 F C -0.285 175.413 175.800 -0.169 0.000 1.108 166 F CA -1.036 56.833 58.000 -0.218 0.000 0.957 166 F CB 1.397 40.141 39.000 -0.426 0.000 1.309 166 F HN 0.379 nan 8.300 nan 0.000 0.446 167 S N 0.979 116.663 115.700 -0.026 0.000 2.549 167 S HA 0.868 5.338 4.470 0.000 0.000 0.297 167 S C -1.102 173.540 174.600 0.070 0.000 1.115 167 S CA -0.731 57.429 58.200 -0.067 0.000 1.059 167 S CB 1.751 64.922 63.200 -0.049 0.000 1.046 167 S HN 0.744 nan 8.310 nan 0.000 0.506 168 V N 2.282 122.219 119.914 0.039 0.000 2.435 168 V HA 0.487 4.607 4.120 0.000 0.000 0.290 168 V C 0.455 176.630 176.094 0.135 0.000 1.030 168 V CA -0.933 61.439 62.300 0.119 0.000 0.881 168 V CB 1.440 33.275 31.823 0.019 0.000 0.983 168 V HN 0.978 nan 8.190 nan 0.000 0.445 169 R N 2.758 123.381 120.500 0.204 0.000 2.351 169 R HA 0.241 4.581 4.340 0.000 0.000 0.318 169 R C 1.444 177.867 176.300 0.206 0.000 1.055 169 R CA 0.562 56.759 56.100 0.163 0.000 0.968 169 R CB 0.616 30.997 30.300 0.135 0.000 0.974 169 R HN 0.966 nan 8.270 nan 0.000 0.439 170 G N 2.020 110.903 108.800 0.139 0.000 2.469 170 G HA2 -0.340 3.621 3.960 0.000 0.000 0.219 170 G HA3 -0.340 3.621 3.960 0.000 0.000 0.219 170 G C 1.186 176.167 174.900 0.135 0.000 1.150 170 G CA 1.264 46.446 45.100 0.135 0.000 0.763 170 G HN 0.756 nan 8.290 nan 0.000 0.561 171 T N -1.620 112.990 114.554 0.094 0.000 3.072 171 T HA 0.064 4.414 4.350 0.000 0.000 0.266 171 T C 2.178 176.893 174.700 0.025 0.000 1.127 171 T CA 1.386 63.521 62.100 0.058 0.000 1.107 171 T CB 0.017 68.907 68.868 0.036 0.000 0.910 171 T HN 0.148 nan 8.240 nan 0.000 0.513 172 S N 0.153 115.871 115.700 0.030 0.000 2.548 172 S HA 0.387 4.857 4.470 0.000 0.000 0.215 172 S C -0.266 174.084 174.600 -0.417 0.000 0.976 172 S CA -0.346 57.752 58.200 -0.170 0.000 0.908 172 S CB -0.120 62.963 63.200 -0.194 0.000 0.781 172 S HN 0.526 nan 8.310 nan 0.000 0.519 173 F N 1.620 121.590 119.950 0.034 0.000 2.565 173 F HA 0.384 4.911 4.527 0.000 0.000 0.313 173 F C -0.107 175.709 175.800 0.026 0.000 1.091 173 F CA -1.415 56.604 58.000 0.033 0.000 0.915 173 F CB 1.181 40.206 39.000 0.042 0.000 1.208 173 F HN -0.142 nan 8.300 nan 0.000 0.453 174 D N 1.619 122.132 120.400 0.188 0.000 2.362 174 D HA 0.350 4.990 4.640 0.000 0.000 0.242 174 D C -0.046 176.322 176.300 0.114 0.000 1.132 174 D CA 0.074 54.142 54.000 0.113 0.000 0.907 174 D CB 1.478 42.325 40.800 0.078 0.000 1.195 174 D HN 0.608 nan 8.370 nan 0.000 0.429 175 A N 0.990 123.854 122.820 0.075 0.000 2.440 175 A HA 0.477 4.797 4.320 0.000 0.000 0.251 175 A C 0.286 177.894 177.584 0.040 0.000 1.089 175 A CA -0.373 51.696 52.037 0.053 0.000 0.779 175 A CB 0.317 19.340 19.000 0.038 0.000 1.022 175 A HN 0.581 nan 8.150 nan 0.000 0.492 176 A N 1.828 124.664 122.820 0.027 0.000 2.407 176 A HA 0.565 4.886 4.320 0.000 0.000 0.248 176 A C 0.890 178.479 177.584 0.008 0.000 1.082 176 A CA 0.178 52.224 52.037 0.015 0.000 0.785 176 A CB -0.151 18.850 19.000 0.000 0.000 1.020 176 A HN 2.185 nan 8.150 nan 0.000 0.489 177 A N 1.749 124.573 122.820 0.007 0.000 2.511 177 A HA 0.411 4.731 4.320 0.000 0.000 0.242 177 A C 1.327 178.908 177.584 -0.005 0.000 1.069 177 A CA 0.480 52.519 52.037 0.002 0.000 0.763 177 A CB -0.361 18.641 19.000 0.003 0.000 1.001 177 A HN 1.477 nan 8.150 nan 0.000 0.498 178 T N -0.345 114.205 114.554 -0.006 0.000 3.284 178 T HA 0.283 4.633 4.350 0.000 0.000 0.252 178 T C 0.512 175.204 174.700 -0.013 0.000 1.144 178 T CA 0.448 62.540 62.100 -0.012 0.000 1.021 178 T CB -0.991 67.870 68.868 -0.012 0.000 0.984 178 T HN 1.228 nan 8.240 nan 0.000 0.545 179 S N -1.470 114.224 115.700 -0.010 0.000 2.579 179 S HA 0.684 5.154 4.470 0.000 0.000 0.272 179 S C 0.630 175.225 174.600 -0.009 0.000 1.141 179 S CA -0.264 57.929 58.200 -0.010 0.000 0.843 179 S CB 1.493 64.688 63.200 -0.008 0.000 1.122 179 S HN 0.927 nan 8.310 nan 0.000 0.468 180 G N -0.084 108.711 108.800 -0.009 0.000 2.195 180 G HA2 0.050 4.010 3.960 0.000 0.000 0.224 180 G HA3 0.050 4.010 3.960 0.000 0.000 0.224 180 G C 0.483 175.378 174.900 -0.009 0.000 0.990 180 G CA -0.072 45.024 45.100 -0.007 0.000 0.639 180 G HN 1.556 nan 8.290 nan 0.000 0.514 181 G N -0.145 108.648 108.800 -0.013 0.000 2.400 181 G HA2 0.600 4.560 3.960 0.000 0.000 0.301 181 G HA3 0.600 4.560 3.960 0.000 0.000 0.301 181 G C -0.262 174.628 174.900 -0.017 0.000 1.154 181 G CA 0.542 45.632 45.100 -0.016 0.000 0.852 181 G HN 0.877 nan 8.290 nan 0.000 0.511 182 S N -0.270 115.420 115.700 -0.017 0.000 2.659 182 S HA 0.771 5.241 4.470 0.000 0.000 0.312 182 S C -0.175 174.413 174.600 -0.021 0.000 1.114 182 S CA -0.412 57.778 58.200 -0.017 0.000 1.063 182 S CB 1.611 64.804 63.200 -0.012 0.000 0.996 182 S HN 1.237 nan 8.310 nan 0.000 0.478 183 A N 2.276 125.081 122.820 -0.024 0.000 2.549 183 A HA 0.840 5.160 4.320 0.000 0.000 0.297 183 A C -0.435 177.132 177.584 -0.028 0.000 1.061 183 A CA -0.927 51.092 52.037 -0.030 0.000 0.690 183 A CB 1.333 20.309 19.000 -0.040 0.000 1.287 183 A HN 0.766 nan 8.150 nan 0.000 0.402 184 S N 1.090 116.772 115.700 -0.029 0.000 2.480 184 S HA 0.617 5.087 4.470 0.000 0.000 0.286 184 S C 0.199 174.781 174.600 -0.030 0.000 1.180 184 S CA -0.154 58.032 58.200 -0.023 0.000 1.075 184 S CB 1.087 64.278 63.200 -0.015 0.000 0.996 184 S HN 1.451 nan 8.310 nan 0.000 0.487 185 S N 1.471 117.156 115.700 -0.024 0.000 2.537 185 S HA 0.559 5.029 4.470 0.000 0.000 0.275 185 S C -0.499 174.095 174.600 -0.010 0.000 1.272 185 S CA -0.759 57.425 58.200 -0.026 0.000 1.050 185 S CB 0.943 64.128 63.200 -0.025 0.000 0.961 185 S HN 0.881 nan 8.310 nan 0.000 0.496 186 E N 0.981 121.177 120.200 -0.006 0.000 2.314 186 E HA 0.398 4.748 4.350 0.000 0.000 0.272 186 E C -1.243 175.378 176.600 0.034 0.000 0.884 186 E CA -0.879 55.533 56.400 0.021 0.000 0.753 186 E CB 1.407 31.126 29.700 0.031 0.000 1.213 186 E HN 0.504 nan 8.360 nan 0.000 0.432 187 K N 1.275 121.703 120.400 0.047 0.000 2.295 187 K HA 0.467 4.787 4.320 0.000 0.000 0.270 187 K C -0.869 175.780 176.600 0.081 0.000 1.011 187 K CA 0.129 56.448 56.287 0.054 0.000 0.953 187 K CB 1.252 33.782 32.500 0.049 0.000 0.956 187 K HN 0.491 nan 8.250 nan 0.000 0.477 188 A N 1.272 124.141 122.820 0.083 0.000 2.299 188 A HA 0.404 4.724 4.320 0.000 0.000 0.332 188 A C -0.751 176.892 177.584 0.099 0.000 1.131 188 A CA -0.649 51.455 52.037 0.111 0.000 0.844 188 A CB 0.658 19.713 19.000 0.092 0.000 1.251 188 A HN 0.758 nan 8.150 nan 0.000 0.486 189 S N 1.454 117.221 115.700 0.111 0.000 2.898 189 S HA 0.245 4.715 4.470 0.000 0.000 0.324 189 S C 0.091 174.734 174.600 0.072 0.000 1.171 189 S CA -0.162 58.081 58.200 0.072 0.000 1.288 189 S CB -0.736 62.502 63.200 0.064 0.000 1.490 189 S HN 0.521 nan 8.310 nan 0.000 0.570 190 S N 3.261 118.995 115.700 0.057 0.000 2.499 190 S HA 0.531 5.002 4.470 0.000 0.000 0.279 190 S C 0.906 175.512 174.600 0.011 0.000 1.219 190 S CA -0.856 57.379 58.200 0.058 0.000 1.062 190 S CB 1.101 64.318 63.200 0.028 0.000 0.978 190 S HN 0.847 nan 8.310 nan 0.000 0.489 191 T N 0.253 114.826 114.554 0.031 0.000 2.884 191 T HA 0.542 4.892 4.350 0.000 0.000 0.277 191 T C 0.338 175.015 174.700 -0.039 0.000 0.976 191 T CA -0.838 61.269 62.100 0.011 0.000 0.956 191 T CB 1.068 69.966 68.868 0.050 0.000 1.113 191 T HN 0.376 nan 8.240 nan 0.000 0.554 192 S N 2.007 117.694 115.700 -0.023 0.000 2.537 192 S HA 0.426 4.896 4.470 0.000 0.000 0.275 192 S C -2.244 172.347 174.600 -0.016 0.000 1.272 192 S CA -1.480 56.702 58.200 -0.031 0.000 1.050 192 S CB -0.276 62.915 63.200 -0.015 0.000 0.961 192 S HN 0.655 nan 8.310 nan 0.000 0.496 193 P HA 0.075 nan 4.420 nan 0.000 0.267 193 P C 0.726 178.034 177.300 0.014 0.000 1.205 193 P CA -0.289 62.811 63.100 -0.001 0.000 0.765 193 P CB 0.768 32.471 31.700 0.004 0.000 0.828 194 V N 3.085 123.015 119.914 0.026 0.000 2.273 194 V HA -0.146 3.975 4.120 0.000 0.000 0.242 194 V C 0.852 176.962 176.094 0.026 0.000 1.035 194 V CA 1.219 63.536 62.300 0.028 0.000 1.013 194 V CB -1.553 30.292 31.823 0.038 0.000 0.652 194 V HN 0.749 nan 8.190 nan 0.000 0.452 195 E N -0.300 119.919 120.200 0.032 0.000 2.298 195 E HA -0.227 4.123 4.350 0.000 0.000 0.235 195 E C 0.557 177.175 176.600 0.029 0.000 1.167 195 E CA 0.671 57.090 56.400 0.031 0.000 0.708 195 E CB -1.500 28.214 29.700 0.024 0.000 1.236 195 E HN 0.849 nan 8.360 nan 0.000 0.386 196 I N -2.880 117.710 120.570 0.033 0.000 4.018 196 I HA 0.185 4.355 4.170 0.000 0.000 0.337 196 I C 0.595 176.731 176.117 0.032 0.000 1.327 196 I CA -0.087 61.230 61.300 0.027 0.000 1.100 196 I CB 0.582 38.596 38.000 0.024 0.000 1.025 196 I HN 0.118 nan 8.210 nan 0.000 0.396 197 S N 1.160 116.886 115.700 0.043 0.000 2.579 197 S HA 0.691 5.161 4.470 0.000 0.000 0.272 197 S C -0.951 173.691 174.600 0.071 0.000 1.141 197 S CA -0.664 57.568 58.200 0.052 0.000 0.843 197 S CB 2.379 65.616 63.200 0.061 0.000 1.122 197 S HN 0.446 nan 8.310 nan 0.000 0.468 198 E N 0.340 120.588 120.200 0.080 0.000 2.321 198 E HA 0.323 4.673 4.350 0.000 0.000 0.278 198 E C -1.883 174.807 176.600 0.150 0.000 0.902 198 E CA -0.824 55.644 56.400 0.113 0.000 0.758 198 E CB 0.964 30.710 29.700 0.077 0.000 1.213 198 E HN 0.685 nan 8.360 nan 0.000 0.426 199 W N 5.129 126.437 121.300 0.012 0.000 2.304 199 W HA 0.247 4.908 4.660 0.001 0.000 0.313 199 W C -0.186 176.335 176.519 0.004 0.000 1.323 199 W CA -0.161 57.190 57.345 0.011 0.000 1.223 199 W CB 0.711 30.180 29.460 0.014 0.000 1.237 199 W HN 0.685 nan 8.180 nan 0.000 0.535 200 L N 3.368 124.317 121.223 -0.456 0.000 2.349 200 L HA 0.281 4.621 4.340 0.000 0.000 0.200 200 L C 0.207 176.641 176.870 -0.727 0.000 1.064 200 L CA 0.409 55.010 54.840 -0.399 0.000 0.821 200 L CB -0.109 41.787 42.059 -0.271 0.000 1.027 200 L HN 0.390 nan 8.230 nan 0.000 0.476 201 D N -1.694 117.955 120.400 -1.251 0.000 2.769 201 D HA 0.268 4.908 4.640 0.000 0.000 0.309 201 D C -1.806 173.981 176.300 -0.855 0.000 1.315 201 D CA -0.436 52.947 54.000 -1.028 0.000 0.780 201 D CB 1.021 41.573 40.800 -0.413 0.000 1.312 201 D HN 0.113 nan 8.370 nan 0.000 0.437 202 Q N -0.120 119.492 119.800 -0.313 0.000 2.534 202 Q HA 0.544 4.884 4.340 0.000 0.000 0.290 202 Q C -1.575 174.417 176.000 -0.013 0.000 0.991 202 Q CA -1.100 54.664 55.803 -0.066 0.000 0.783 202 Q CB 2.527 31.396 28.738 0.219 0.000 1.470 202 Q HN 0.242 nan 8.270 nan 0.000 0.406 203 K N 2.282 122.685 120.400 0.005 0.000 2.705 203 K HA 0.392 4.712 4.320 0.000 0.000 0.238 203 K C -1.532 175.081 176.600 0.021 0.000 0.996 203 K CA -0.335 55.957 56.287 0.007 0.000 1.007 203 K CB 0.889 33.381 32.500 -0.013 0.000 1.206 203 K HN 0.709 nan 8.250 nan 0.000 0.488 204 L N 2.248 123.490 121.223 0.032 0.000 2.375 204 L HA 0.344 4.684 4.340 0.000 0.000 0.271 204 L C 0.380 177.260 176.870 0.016 0.000 1.107 204 L CA -0.721 54.136 54.840 0.030 0.000 0.806 204 L CB 1.625 43.705 42.059 0.036 0.000 1.146 204 L HN 0.479 nan 8.230 nan 0.000 0.447 205 T N 2.325 116.887 114.554 0.013 0.000 2.863 205 T HA 0.071 4.421 4.350 0.000 0.000 0.299 205 T C 0.212 174.912 174.700 -0.001 0.000 0.973 205 T CA -0.266 61.838 62.100 0.005 0.000 0.994 205 T CB -0.178 68.695 68.868 0.007 0.000 0.961 205 T HN 0.367 nan 8.240 nan 0.000 0.552 206 K N 2.916 123.313 120.400 -0.005 0.000 2.412 206 K HA 0.285 4.605 4.320 0.000 0.000 0.284 206 K C -0.154 176.430 176.600 -0.027 0.000 1.046 206 K CA -0.004 56.276 56.287 -0.012 0.000 0.999 206 K CB 0.274 32.768 32.500 -0.010 0.000 0.941 206 K HN 0.494 nan 8.250 nan 0.000 0.474 207 S N 2.911 118.593 115.700 -0.029 0.000 2.556 207 S HA 0.250 4.720 4.470 0.000 0.000 0.271 207 S C -0.702 173.876 174.600 -0.038 0.000 1.135 207 S CA -0.777 57.393 58.200 -0.050 0.000 0.858 207 S CB 1.456 64.626 63.200 -0.050 0.000 1.114 207 S HN 0.711 nan 8.310 nan 0.000 0.468 208 D N 0.776 121.145 120.400 -0.051 0.000 2.355 208 D HA 0.181 4.822 4.640 0.000 0.000 0.206 208 D C 0.426 176.716 176.300 -0.016 0.000 1.010 208 D CA 0.114 54.096 54.000 -0.030 0.000 0.875 208 D CB 0.210 40.991 40.800 -0.033 0.000 0.966 208 D HN 0.332 nan 8.370 nan 0.000 0.512 209 R N 2.121 122.605 120.500 -0.026 0.000 2.784 209 R HA 0.191 4.531 4.340 0.000 0.000 0.266 209 R C -2.108 174.205 176.300 0.021 0.000 1.044 209 R CA -0.947 55.155 56.100 0.004 0.000 1.151 209 R CB -0.718 29.586 30.300 0.006 0.000 1.037 209 R HN 0.098 nan 8.270 nan 0.000 0.478 210 P HA 0.013 nan 4.420 nan 0.000 0.275 210 P C -0.534 176.790 177.300 0.039 0.000 1.228 210 P CA -0.313 62.810 63.100 0.038 0.000 0.786 210 P CB 0.562 32.291 31.700 0.048 0.000 0.927 211 E N 1.782 122.002 120.200 0.034 0.000 2.585 211 E HA -0.094 4.256 4.350 0.000 0.000 0.252 211 E C 0.895 177.524 176.600 0.049 0.000 0.981 211 E CA -0.119 56.304 56.400 0.038 0.000 0.943 211 E CB -0.132 29.586 29.700 0.031 0.000 0.923 211 E HN 0.278 nan 8.360 nan 0.000 0.486 212 L N 4.389 125.646 121.223 0.057 0.000 1.991 212 L HA -0.307 4.033 4.340 0.000 0.000 0.221 212 L C 2.157 179.071 176.870 0.072 0.000 1.079 212 L CA 3.007 57.890 54.840 0.071 0.000 0.778 212 L CB -1.316 40.789 42.059 0.077 0.000 0.893 212 L HN 0.938 nan 8.230 nan 0.000 0.437 213 T N -4.162 110.429 114.554 0.062 0.000 2.881 213 T HA -0.045 4.305 4.350 0.000 0.000 0.270 213 T C 1.643 176.377 174.700 0.057 0.000 1.068 213 T CA 0.942 63.078 62.100 0.059 0.000 1.131 213 T CB -0.926 67.972 68.868 0.051 0.000 0.871 213 T HN 0.446 nan 8.240 nan 0.000 0.479 214 G N 0.592 109.423 108.800 0.051 0.000 3.126 214 G HA2 0.552 4.512 3.960 0.000 0.000 0.224 214 G HA3 0.552 4.512 3.960 0.000 0.000 0.224 214 G C 0.545 175.474 174.900 0.049 0.000 1.142 214 G CA 0.016 45.143 45.100 0.047 0.000 0.759 214 G HN 0.810 nan 8.290 nan 0.000 0.550 215 A N 0.592 123.445 122.820 0.056 0.000 2.498 215 A HA 0.456 4.776 4.320 0.000 0.000 0.239 215 A C 1.422 179.043 177.584 0.061 0.000 1.068 215 A CA -0.000 52.071 52.037 0.058 0.000 0.766 215 A CB 0.656 19.693 19.000 0.061 0.000 1.003 215 A HN 0.089 nan 8.150 nan 0.000 0.497 216 K N 0.650 121.084 120.400 0.057 0.000 2.262 216 K HA 0.154 4.474 4.320 0.000 0.000 0.200 216 K C -0.002 176.636 176.600 0.063 0.000 1.049 216 K CA 0.790 57.111 56.287 0.056 0.000 0.979 216 K CB 0.024 32.553 32.500 0.048 0.000 0.773 216 K HN 0.477 nan 8.250 nan 0.000 0.474 217 V N 1.235 121.183 119.914 0.058 0.000 2.709 217 V HA 0.382 4.502 4.120 0.000 0.000 0.308 217 V C -0.681 175.424 176.094 0.018 0.000 1.062 217 V CA -0.967 61.358 62.300 0.042 0.000 0.901 217 V CB 2.542 34.386 31.823 0.035 0.000 1.003 217 V HN -0.275 nan 8.190 nan 0.000 0.425 218 V N 4.432 124.324 119.914 -0.036 0.000 2.638 218 V HA 0.557 4.678 4.120 0.000 0.000 0.306 218 V C -0.684 175.230 176.094 -0.300 0.000 1.052 218 V CA -0.628 61.597 62.300 -0.124 0.000 0.885 218 V CB 2.329 34.095 31.823 -0.095 0.000 0.999 218 V HN 0.593 nan 8.190 nan 0.000 0.424 219 V N 3.501 123.283 119.914 -0.221 0.000 2.409 219 V HA 0.595 4.715 4.120 0.000 0.000 0.291 219 V C -0.006 175.964 176.094 -0.208 0.000 1.020 219 V CA -0.133 62.022 62.300 -0.242 0.000 0.848 219 V CB 1.851 33.593 31.823 -0.135 0.000 0.990 219 V HN 0.922 nan 8.190 nan 0.000 0.430 220 S N 2.618 118.157 115.700 -0.268 0.000 2.566 220 S HA 0.893 5.363 4.470 0.000 0.000 0.298 220 S C 0.167 174.714 174.600 -0.089 0.000 1.083 220 S CA -0.550 57.605 58.200 -0.074 0.000 0.978 220 S CB 2.075 65.312 63.200 0.063 0.000 1.073 220 S HN 1.034 nan 8.310 nan 0.000 0.491 221 G N -0.105 108.690 108.800 -0.010 0.000 2.563 221 G HA2 0.712 4.672 3.960 0.000 0.000 0.302 221 G HA3 0.712 4.672 3.960 0.000 0.000 0.302 221 G C -0.282 174.687 174.900 0.115 0.000 1.301 221 G CA -0.592 44.413 45.100 -0.160 0.000 0.965 221 G HN 0.867 nan 8.290 nan 0.000 0.480 222 G N -0.533 108.291 108.800 0.040 0.000 3.212 222 G HA2 0.389 4.350 3.960 0.000 0.000 0.188 222 G HA3 0.389 4.350 3.960 0.000 0.000 0.188 222 G C 0.842 175.865 174.900 0.206 0.000 1.254 222 G CA -0.478 44.685 45.100 0.105 0.000 0.957 222 G HN 0.602 nan 8.290 nan 0.000 0.596 223 R N -0.479 120.102 120.500 0.136 0.000 2.193 223 R HA -0.060 4.280 4.340 0.000 0.000 0.229 223 R C 2.315 178.761 176.300 0.243 0.000 1.110 223 R CA 1.406 57.624 56.100 0.196 0.000 0.988 223 R CB -0.692 29.659 30.300 0.086 0.000 0.871 223 R HN 0.516 nan 8.270 nan 0.000 0.458 224 G N 0.362 109.239 108.800 0.128 0.000 2.535 224 G HA2 -0.190 3.770 3.960 0.000 0.000 0.218 224 G HA3 -0.190 3.770 3.960 0.000 0.000 0.218 224 G C 1.089 176.050 174.900 0.101 0.000 1.122 224 G CA 0.234 45.389 45.100 0.092 0.000 0.769 224 G HN 0.218 nan 8.290 nan 0.000 0.549 225 L N -1.148 120.138 121.223 0.105 0.000 2.554 225 L HA 0.262 4.602 4.340 0.000 0.000 0.226 225 L C 1.820 178.766 176.870 0.126 0.000 1.137 225 L CA 0.681 55.533 54.840 0.019 0.000 0.863 225 L CB 0.142 42.079 42.059 -0.204 0.000 0.985 225 L HN 0.073 nan 8.230 nan 0.000 0.451 226 K N -1.310 119.209 120.400 0.197 0.000 3.599 226 K HA -0.246 4.074 4.320 0.000 0.000 0.317 226 K C 0.380 176.882 176.600 -0.162 0.000 0.781 226 K CA 1.613 57.991 56.287 0.150 0.000 1.375 226 K CB -1.507 31.057 32.500 0.106 0.000 1.412 226 K HN 0.581 nan 8.250 nan 0.000 0.455 227 S N -3.229 112.054 115.700 -0.695 0.000 2.588 227 S HA 0.623 5.093 4.470 0.000 0.000 0.269 227 S C 1.006 175.053 174.600 -0.922 0.000 1.157 227 S CA -0.529 57.148 58.200 -0.872 0.000 0.824 227 S CB 1.579 64.626 63.200 -0.256 0.000 1.126 227 S HN 0.265 nan 8.310 nan 0.000 0.464 228 G N 0.318 108.798 108.800 -0.534 0.000 2.432 228 G HA2 -0.135 3.825 3.960 0.000 0.000 0.219 228 G HA3 -0.135 3.825 3.960 0.000 0.000 0.219 228 G C 0.967 175.856 174.900 -0.019 0.000 1.135 228 G CA 0.992 46.003 45.100 -0.149 0.000 0.767 228 G HN 0.891 nan 8.290 nan 0.000 0.550 229 E N 0.656 120.832 120.200 -0.041 0.000 2.153 229 E HA -0.153 4.197 4.350 0.000 0.000 0.194 229 E C 1.991 178.598 176.600 0.011 0.000 0.988 229 E CA 0.926 57.331 56.400 0.008 0.000 0.811 229 E CB -0.035 29.662 29.700 -0.005 0.000 0.746 229 E HN 0.294 nan 8.360 nan 0.000 0.466 230 N N -0.067 118.618 118.700 -0.025 0.000 2.396 230 N HA -0.111 4.630 4.740 0.000 0.000 0.180 230 N C 1.175 176.631 175.510 -0.090 0.000 1.028 230 N CA 0.543 53.591 53.050 -0.003 0.000 0.893 230 N CB -0.316 38.218 38.487 0.079 0.000 0.967 230 N HN 0.179 nan 8.380 nan 0.000 0.440 231 F N 1.597 121.409 119.950 -0.230 0.000 2.408 231 F HA -0.124 4.403 4.527 0.000 0.000 0.300 231 F C 2.134 177.622 175.800 -0.520 0.000 1.090 231 F CA 0.781 58.560 58.000 -0.369 0.000 1.427 231 F CB 0.066 38.853 39.000 -0.356 0.000 1.070 231 F HN -0.069 nan 8.300 nan 0.000 0.549 232 K N 0.962 121.305 120.400 -0.096 0.000 2.113 232 K HA -0.191 4.129 4.320 0.000 0.000 0.208 232 K C 1.785 178.351 176.600 -0.057 0.000 1.047 232 K CA 1.618 57.917 56.287 0.019 0.000 0.928 232 K CB -0.649 31.904 32.500 0.089 0.000 0.716 232 K HN 0.339 nan 8.250 nan 0.000 0.446 233 L N 0.173 121.322 121.223 -0.124 0.000 2.079 233 L HA -0.185 4.155 4.340 0.000 0.000 0.210 233 L C 2.332 179.094 176.870 -0.179 0.000 1.081 233 L CA 1.217 55.979 54.840 -0.130 0.000 0.752 233 L CB -0.496 41.467 42.059 -0.160 0.000 0.896 233 L HN 0.191 nan 8.230 nan 0.000 0.433 234 L N -1.888 119.144 121.223 -0.318 0.000 2.156 234 L HA -0.205 4.136 4.340 0.000 0.000 0.208 234 L C 2.659 179.461 176.870 -0.115 0.000 1.095 234 L CA 0.976 55.636 54.840 -0.300 0.000 0.770 234 L CB -0.615 41.158 42.059 -0.476 0.000 0.914 234 L HN 0.199 nan 8.230 nan 0.000 0.439 235 Y N 0.407 120.705 120.300 -0.002 0.000 2.200 235 Y HA -0.213 4.337 4.550 0.000 0.000 0.290 235 Y C 2.466 178.354 175.900 -0.020 0.000 1.137 235 Y CA 0.572 58.680 58.100 0.012 0.000 1.163 235 Y CB -0.797 37.687 38.460 0.041 0.000 0.988 235 Y HN 0.211 nan 8.280 nan 0.000 0.518 236 D N -0.280 120.190 120.400 0.117 0.000 2.097 236 D HA -0.150 4.490 4.640 0.000 0.000 0.195 236 D C 2.300 178.596 176.300 -0.005 0.000 0.989 236 D CA 0.979 55.004 54.000 0.041 0.000 0.827 236 D CB -0.623 40.187 40.800 0.017 0.000 0.966 236 D HN 0.236 nan 8.370 nan 0.000 0.456 237 L N 1.028 122.234 121.223 -0.029 0.000 2.017 237 L HA -0.082 4.258 4.340 0.000 0.000 0.208 237 L C 2.112 178.953 176.870 -0.049 0.000 1.073 237 L CA 1.942 56.749 54.840 -0.054 0.000 0.745 237 L CB -0.882 41.127 42.059 -0.083 0.000 0.894 237 L HN -0.013 nan 8.230 nan 0.000 0.432 238 A N -0.758 122.051 122.820 -0.017 0.000 1.940 238 A HA -0.250 4.070 4.320 0.000 0.000 0.219 238 A C 1.999 179.555 177.584 -0.046 0.000 1.176 238 A CA 1.965 53.999 52.037 -0.004 0.000 0.631 238 A CB -0.897 18.148 19.000 0.077 0.000 0.814 238 A HN 0.579 nan 8.150 nan 0.000 0.446 239 D N -0.380 119.989 120.400 -0.053 0.000 2.104 239 D HA -0.142 4.498 4.640 0.000 0.000 0.194 239 D C 2.060 178.181 176.300 -0.298 0.000 0.994 239 D CA 1.328 55.248 54.000 -0.132 0.000 0.830 239 D CB -0.323 40.434 40.800 -0.071 0.000 0.959 239 D HN 0.375 nan 8.370 nan 0.000 0.452 240 Q N -0.149 119.531 119.800 -0.200 0.000 2.226 240 Q HA -0.029 4.311 4.340 0.000 0.000 0.204 240 Q C 2.165 178.023 176.000 -0.238 0.000 0.975 240 Q CA 0.578 56.257 55.803 -0.207 0.000 0.866 240 Q CB -0.033 28.643 28.738 -0.103 0.000 0.915 240 Q HN 0.405 nan 8.270 nan 0.000 0.440 241 L N -1.356 119.755 121.223 -0.188 0.000 2.693 241 L HA 0.151 4.491 4.340 0.000 0.000 0.235 241 L C -0.400 176.469 176.870 -0.001 0.000 1.127 241 L CA -0.178 54.618 54.840 -0.072 0.000 0.914 241 L CB -0.144 41.897 42.059 -0.031 0.000 1.193 241 L HN 0.253 nan 8.230 nan 0.000 0.502 242 H N -0.591 118.485 119.070 0.010 0.000 2.713 242 H HA -0.149 4.408 4.556 0.000 0.000 0.311 242 H C 0.465 175.802 175.328 0.015 0.000 1.175 242 H CA 0.284 56.339 56.048 0.012 0.000 1.143 242 H CB -1.220 28.548 29.762 0.009 0.000 1.434 242 H HN 0.503 nan 8.280 nan 0.000 0.418 243 A N 0.269 123.127 122.820 0.064 0.000 2.282 243 A HA 0.852 5.172 4.320 0.000 0.000 0.319 243 A C 0.576 178.194 177.584 0.055 0.000 1.121 243 A CA -0.088 51.979 52.037 0.050 0.000 0.836 243 A CB 0.934 19.941 19.000 0.010 0.000 1.146 243 A HN 0.625 nan 8.150 nan 0.000 0.494 244 A N 0.376 123.227 122.820 0.052 0.000 2.316 244 A HA 0.588 4.908 4.320 0.000 0.000 0.284 244 A C -0.313 177.312 177.584 0.069 0.000 1.115 244 A CA -0.325 51.750 52.037 0.064 0.000 0.812 244 A CB 0.347 19.385 19.000 0.063 0.000 1.064 244 A HN 1.051 nan 8.150 nan 0.000 0.489 245 V N 1.782 121.772 119.914 0.126 0.000 2.398 245 V HA 0.649 4.769 4.120 0.000 0.000 0.286 245 V C 0.886 177.083 176.094 0.171 0.000 1.026 245 V CA 0.205 62.606 62.300 0.167 0.000 0.868 245 V CB 1.143 33.179 31.823 0.354 0.000 0.982 245 V HN 1.190 nan 8.190 nan 0.000 0.443 246 G N 2.580 111.464 108.800 0.139 0.000 2.932 246 G HA2 0.935 4.896 3.960 0.000 0.000 0.283 246 G HA3 0.935 4.896 3.960 0.000 0.000 0.283 246 G C -0.824 174.230 174.900 0.255 0.000 1.336 246 G CA -0.186 45.021 45.100 0.179 0.000 1.056 246 G HN 1.173 nan 8.290 nan 0.000 0.522 247 A N -1.006 121.976 122.820 0.269 0.000 2.599 247 A HA 0.835 5.155 4.320 0.000 0.000 0.290 247 A C -0.085 177.685 177.584 0.310 0.000 1.101 247 A CA 0.211 52.429 52.037 0.302 0.000 0.674 247 A CB 0.996 20.134 19.000 0.229 0.000 1.277 247 A HN 1.915 nan 8.150 nan 0.000 0.419 248 S N -0.411 115.437 115.700 0.245 0.000 2.745 248 S HA 0.523 4.993 4.470 0.000 0.000 0.292 248 S C 1.060 175.727 174.600 0.111 0.000 1.133 248 S CA -0.050 58.279 58.200 0.215 0.000 0.998 248 S CB 1.359 64.591 63.200 0.053 0.000 1.087 248 S HN 0.939 nan 8.310 nan 0.000 0.551 249 R N 0.165 120.716 120.500 0.086 0.000 2.091 249 R HA -0.116 4.224 4.340 0.000 0.000 0.238 249 R C 2.341 178.620 176.300 -0.035 0.000 1.136 249 R CA 1.613 57.727 56.100 0.023 0.000 0.959 249 R CB -1.204 29.110 30.300 0.023 0.000 0.856 249 R HN 0.847 nan 8.270 nan 0.000 0.437 250 A N 0.746 123.543 122.820 -0.038 0.000 1.917 250 A HA -0.197 4.123 4.320 0.000 0.000 0.219 250 A C 2.343 179.779 177.584 -0.246 0.000 1.182 250 A CA 1.999 53.974 52.037 -0.102 0.000 0.633 250 A CB -0.789 18.178 19.000 -0.054 0.000 0.819 250 A HN 0.570 nan 8.150 nan 0.000 0.448 251 A N -0.951 121.768 122.820 -0.170 0.000 1.969 251 A HA 0.106 4.426 4.320 0.000 0.000 0.218 251 A C 2.221 179.590 177.584 -0.358 0.000 1.169 251 A CA 1.610 53.471 52.037 -0.293 0.000 0.635 251 A CB -0.683 18.428 19.000 0.184 0.000 0.810 251 A HN 0.362 nan 8.150 nan 0.000 0.445 252 V N 0.489 120.295 119.914 -0.180 0.000 2.283 252 V HA -0.191 3.929 4.120 0.000 0.000 0.243 252 V C 2.124 178.125 176.094 -0.155 0.000 1.039 252 V CA 2.192 64.412 62.300 -0.134 0.000 1.016 252 V CB -0.759 31.028 31.823 -0.059 0.000 0.650 252 V HN 0.464 nan 8.190 nan 0.000 0.449 253 D N 0.671 120.980 120.400 -0.151 0.000 2.178 253 D HA -0.112 4.529 4.640 0.000 0.000 0.201 253 D C 2.066 178.262 176.300 -0.173 0.000 0.980 253 D CA 1.577 55.501 54.000 -0.128 0.000 0.842 253 D CB -0.282 40.460 40.800 -0.096 0.000 0.948 253 D HN 0.448 nan 8.370 nan 0.000 0.472 254 A N -0.328 122.293 122.820 -0.332 0.000 2.168 254 A HA 0.305 4.625 4.320 0.000 0.000 0.215 254 A C 1.869 179.313 177.584 -0.233 0.000 1.152 254 A CA 1.424 53.220 52.037 -0.402 0.000 0.716 254 A CB -0.263 18.174 19.000 -0.939 0.000 0.794 254 A HN 0.291 nan 8.150 nan 0.000 0.465 255 G N -2.171 106.516 108.800 -0.188 0.000 2.157 255 G HA2 -0.264 3.697 3.960 0.000 0.000 0.248 255 G HA3 -0.264 3.697 3.960 0.000 0.000 0.248 255 G C 0.551 175.532 174.900 0.135 0.000 0.979 255 G CA 0.431 45.526 45.100 -0.009 0.000 0.650 255 G HN 0.303 nan 8.290 nan 0.000 0.529 256 F N 0.437 120.330 119.950 -0.095 0.000 2.134 256 F HA 0.266 4.793 4.527 0.000 0.000 0.299 256 F C 1.797 177.387 175.800 -0.349 0.000 1.097 256 F CA 1.071 58.955 58.000 -0.195 0.000 1.264 256 F CB -0.960 37.898 39.000 -0.238 0.000 1.001 256 F HN 0.594 nan 8.300 nan 0.000 0.479 257 V N -4.171 115.645 119.914 -0.164 0.000 3.159 257 V HA 0.597 4.717 4.120 0.000 0.000 0.308 257 V C -2.777 173.263 176.094 -0.089 0.000 1.190 257 V CA -2.325 59.861 62.300 -0.190 0.000 1.037 257 V CB 1.678 33.288 31.823 -0.355 0.000 1.060 257 V HN -0.226 nan 8.190 nan 0.000 0.437 258 P HA 0.173 nan 4.420 nan 0.000 0.274 258 P C 0.454 177.746 177.300 -0.015 0.000 1.237 258 P CA -0.108 62.979 63.100 -0.022 0.000 0.793 258 P CB 0.820 32.516 31.700 -0.006 0.000 0.977 259 N N 1.032 119.727 118.700 -0.009 0.000 2.309 259 N HA -0.148 4.592 4.740 0.000 0.000 0.182 259 N C 0.965 176.484 175.510 0.016 0.000 1.018 259 N CA 0.902 53.952 53.050 0.000 0.000 0.876 259 N CB -0.049 38.437 38.487 -0.001 0.000 0.972 259 N HN 0.467 nan 8.380 nan 0.000 0.434 260 D N 0.073 120.485 120.400 0.019 0.000 2.392 260 D HA -0.157 4.483 4.640 0.000 0.000 0.228 260 D C 1.452 177.778 176.300 0.042 0.000 1.003 260 D CA 0.447 54.465 54.000 0.030 0.000 0.917 260 D CB -0.146 40.671 40.800 0.029 0.000 0.890 260 D HN 0.446 nan 8.370 nan 0.000 0.532 261 M N -0.094 119.533 119.600 0.045 0.000 2.502 261 M HA 0.009 4.489 4.480 0.000 0.000 0.243 261 M C 0.926 177.281 176.300 0.092 0.000 1.130 261 M CA -0.086 55.256 55.300 0.071 0.000 1.055 261 M CB 0.323 32.967 32.600 0.072 0.000 1.457 261 M HN -0.087 nan 8.290 nan 0.000 0.488 262 Q N 1.750 121.594 119.800 0.073 0.000 2.289 262 Q HA 0.162 4.502 4.340 0.000 0.000 0.273 262 Q C -1.182 174.862 176.000 0.073 0.000 1.029 262 Q CA 0.043 55.898 55.803 0.087 0.000 0.896 262 Q CB 0.852 29.626 28.738 0.060 0.000 1.182 262 Q HN 0.042 nan 8.270 nan 0.000 0.385 263 V N 4.188 124.152 119.914 0.083 0.000 2.472 263 V HA 0.848 4.969 4.120 0.000 0.000 0.290 263 V C 0.579 176.570 176.094 -0.171 0.000 1.037 263 V CA 0.563 62.848 62.300 -0.024 0.000 0.908 263 V CB 1.032 32.860 31.823 0.008 0.000 0.985 263 V HN 1.054 nan 8.190 nan 0.000 0.454 264 G N 3.282 111.989 108.800 -0.154 0.000 2.357 264 G HA2 0.003 3.964 3.960 0.000 0.000 0.289 264 G HA3 0.003 3.964 3.960 0.000 0.000 0.289 264 G C 0.141 175.003 174.900 -0.063 0.000 1.302 264 G CA 0.158 45.170 45.100 -0.146 0.000 0.936 264 G HN 0.576 nan 8.290 nan 0.000 0.513 265 Q N -0.935 118.841 119.800 -0.040 0.000 2.112 265 Q HA -0.169 4.171 4.340 0.000 0.000 0.206 265 Q C 2.390 178.383 176.000 -0.012 0.000 0.987 265 Q CA 3.246 59.036 55.803 -0.020 0.000 0.858 265 Q CB -0.293 28.440 28.738 -0.008 0.000 0.905 265 Q HN 0.876 nan 8.270 nan 0.000 0.420 266 T N -3.789 110.762 114.554 -0.005 0.000 3.081 266 T HA 0.317 4.667 4.350 0.000 0.000 0.250 266 T C 0.783 175.486 174.700 0.004 0.000 1.100 266 T CA 0.136 62.236 62.100 0.000 0.000 1.038 266 T CB 0.798 69.668 68.868 0.005 0.000 0.962 266 T HN 0.323 nan 8.240 nan 0.000 0.516 267 G N 0.944 109.744 108.800 0.001 0.000 3.414 267 G HA2 0.543 4.504 3.960 0.000 0.000 0.189 267 G HA3 0.543 4.504 3.960 0.000 0.000 0.189 267 G C -0.963 173.941 174.900 0.008 0.000 1.329 267 G CA -0.967 44.139 45.100 0.010 0.000 0.851 267 G HN 0.312 nan 8.290 nan 0.000 0.671 268 K N 0.423 120.830 120.400 0.013 0.000 2.130 268 K HA 0.441 4.761 4.320 0.000 0.000 0.268 268 K C -0.820 175.779 176.600 -0.002 0.000 0.983 268 K CA -0.481 55.816 56.287 0.018 0.000 0.893 268 K CB 1.902 34.425 32.500 0.038 0.000 1.066 268 K HN 0.095 nan 8.250 nan 0.000 0.450 269 I N 4.066 124.638 120.570 0.003 0.000 2.312 269 I HA 0.174 4.344 4.170 0.000 0.000 0.290 269 I C 0.179 176.303 176.117 0.012 0.000 1.008 269 I CA -0.646 60.648 61.300 -0.011 0.000 1.226 269 I CB 0.644 38.641 38.000 -0.005 0.000 1.371 269 I HN 0.343 nan 8.210 nan 0.000 0.468 270 V N 2.791 122.710 119.914 0.009 0.000 2.960 270 V HA 1.003 5.124 4.120 0.000 0.000 0.315 270 V C 0.040 176.151 176.094 0.028 0.000 1.087 270 V CA -0.807 61.522 62.300 0.048 0.000 0.982 270 V CB 1.937 33.832 31.823 0.119 0.000 1.039 270 V HN 0.802 nan 8.190 nan 0.000 0.437 271 A N 2.923 125.773 122.820 0.050 0.000 3.415 271 A HA 0.679 5.000 4.320 0.000 0.000 0.244 271 A C -2.117 175.505 177.584 0.064 0.000 0.988 271 A CA -0.974 51.084 52.037 0.036 0.000 0.991 271 A CB -0.198 18.810 19.000 0.013 0.000 1.240 271 A HN 0.797 nan 8.150 nan 0.000 0.541 272 P HA 0.172 nan 4.420 nan 0.000 0.274 272 P C 0.387 177.742 177.300 0.093 0.000 1.260 272 P CA -0.014 63.149 63.100 0.105 0.000 0.793 272 P CB 0.998 32.782 31.700 0.141 0.000 1.048 273 E N -0.999 119.248 120.200 0.079 0.000 2.152 273 E HA -0.028 4.322 4.350 0.000 0.000 0.192 273 E C 0.292 176.946 176.600 0.090 0.000 0.983 273 E CA 0.768 57.211 56.400 0.072 0.000 0.818 273 E CB -0.033 29.702 29.700 0.058 0.000 0.758 273 E HN 0.148 nan 8.360 nan 0.000 0.467 274 L N 0.073 121.357 121.223 0.101 0.000 2.439 274 L HA 0.333 4.673 4.340 0.000 0.000 0.270 274 L C -1.805 175.149 176.870 0.140 0.000 0.972 274 L CA -0.939 53.969 54.840 0.113 0.000 0.836 274 L CB 1.487 43.590 42.059 0.072 0.000 1.255 274 L HN -0.145 nan 8.230 nan 0.000 0.404 275 Y N 5.641 125.970 120.300 0.047 0.000 2.328 275 Y HA 0.707 5.257 4.550 0.000 0.000 0.336 275 Y C -0.863 175.061 175.900 0.039 0.000 0.960 275 Y CA -0.703 57.424 58.100 0.045 0.000 1.134 275 Y CB 1.375 39.862 38.460 0.046 0.000 1.166 275 Y HN 0.533 nan 8.280 nan 0.000 0.464 276 I N 6.264 126.712 120.570 -0.205 0.000 2.354 276 I HA 0.499 4.669 4.170 0.000 0.000 0.286 276 I C -0.467 175.552 176.117 -0.162 0.000 1.007 276 I CA -0.831 60.410 61.300 -0.099 0.000 1.167 276 I CB 1.350 39.285 38.000 -0.108 0.000 1.320 276 I HN 0.751 nan 8.210 nan 0.000 0.458 277 A N 7.167 130.001 122.820 0.024 0.000 2.260 277 A HA 0.672 4.992 4.320 0.000 0.000 0.312 277 A C -0.432 177.100 177.584 -0.086 0.000 1.321 277 A CA -0.394 51.662 52.037 0.032 0.000 0.928 277 A CB 0.513 19.601 19.000 0.148 0.000 1.158 277 A HN 0.467 nan 8.150 nan 0.000 0.542 278 V N 2.305 122.136 119.914 -0.138 0.000 2.384 278 V HA 0.618 4.738 4.120 0.000 0.000 0.287 278 V C 1.125 177.104 176.094 -0.192 0.000 1.020 278 V CA 0.428 62.616 62.300 -0.186 0.000 0.850 278 V CB 0.827 32.497 31.823 -0.254 0.000 0.987 278 V HN 1.780 nan 8.190 nan 0.000 0.436 279 G N 5.033 113.734 108.800 -0.165 0.000 2.246 279 G HA2 -0.234 3.726 3.960 0.000 0.000 0.273 279 G HA3 -0.234 3.726 3.960 0.000 0.000 0.273 279 G C -0.255 174.587 174.900 -0.097 0.000 1.055 279 G CA 0.374 45.400 45.100 -0.123 0.000 0.851 279 G HN 0.630 nan 8.290 nan 0.000 0.500 280 I N 0.659 121.149 120.570 -0.134 0.000 2.436 280 I HA 0.257 4.427 4.170 0.000 0.000 0.289 280 I C 1.616 177.634 176.117 -0.164 0.000 1.010 280 I CA -0.242 60.955 61.300 -0.172 0.000 1.098 280 I CB 1.817 39.648 38.000 -0.281 0.000 1.266 280 I HN 0.187 nan 8.210 nan 0.000 0.434 281 S N 3.697 119.325 115.700 -0.119 0.000 2.399 281 S HA -0.033 4.437 4.470 0.000 0.000 0.231 281 S C 1.383 175.925 174.600 -0.096 0.000 1.022 281 S CA 0.756 58.905 58.200 -0.085 0.000 0.983 281 S CB -0.115 63.063 63.200 -0.037 0.000 0.803 281 S HN 1.230 nan 8.310 nan 0.000 0.480 282 G N 0.995 109.732 108.800 -0.105 0.000 2.288 282 G HA2 0.149 4.109 3.960 0.000 0.000 0.205 282 G HA3 0.149 4.109 3.960 0.000 0.000 0.205 282 G C 0.065 174.966 174.900 0.002 0.000 1.071 282 G CA -0.161 44.906 45.100 -0.055 0.000 0.788 282 G HN 1.146 nan 8.290 nan 0.000 0.491 283 A N -0.342 122.489 122.820 0.017 0.000 2.425 283 A HA 0.718 5.038 4.320 0.000 0.000 0.242 283 A C 1.766 179.386 177.584 0.060 0.000 1.077 283 A CA 0.315 52.374 52.037 0.037 0.000 0.781 283 A CB 0.212 19.234 19.000 0.036 0.000 1.020 283 A HN 0.852 nan 8.150 nan 0.000 0.494 284 I N 0.151 120.747 120.570 0.044 0.000 2.143 284 I HA -0.385 3.785 4.170 0.000 0.000 0.245 284 I C 2.339 178.483 176.117 0.044 0.000 1.068 284 I CA 2.133 63.457 61.300 0.040 0.000 1.326 284 I CB -0.296 37.727 38.000 0.039 0.000 1.028 284 I HN 0.754 nan 8.210 nan 0.000 0.412 285 Q N -0.971 118.861 119.800 0.054 0.000 2.291 285 Q HA -0.215 4.125 4.340 0.000 0.000 0.205 285 Q C 1.951 177.980 176.000 0.048 0.000 0.970 285 Q CA 1.319 57.149 55.803 0.045 0.000 0.876 285 Q CB -0.416 28.350 28.738 0.046 0.000 0.935 285 Q HN 0.612 nan 8.270 nan 0.000 0.455 286 H N -0.443 118.624 119.070 -0.006 0.000 2.399 286 H HA 0.138 4.694 4.556 0.000 0.000 0.300 286 H C 1.456 176.754 175.328 -0.050 0.000 1.048 286 H CA 0.774 56.816 56.048 -0.011 0.000 1.370 286 H CB 0.143 29.906 29.762 0.002 0.000 1.428 286 H HN 0.127 nan 8.280 nan 0.000 0.534 287 L N 0.080 121.326 121.223 0.039 0.000 2.127 287 L HA -0.143 4.197 4.340 0.000 0.000 0.211 287 L C 2.696 179.506 176.870 -0.100 0.000 1.089 287 L CA 0.861 55.675 54.840 -0.043 0.000 0.757 287 L CB -0.687 41.368 42.059 -0.006 0.000 0.899 287 L HN 0.406 nan 8.230 nan 0.000 0.434 288 A N 0.320 123.097 122.820 -0.071 0.000 2.032 288 A HA -0.149 4.172 4.320 0.000 0.000 0.221 288 A C 2.144 179.668 177.584 -0.101 0.000 1.165 288 A CA 1.854 53.853 52.037 -0.063 0.000 0.645 288 A CB -0.790 18.190 19.000 -0.033 0.000 0.807 288 A HN 0.484 nan 8.150 nan 0.000 0.453 289 G N -1.804 106.889 108.800 -0.177 0.000 3.277 289 G HA2 0.371 4.332 3.960 0.000 0.000 0.243 289 G HA3 0.371 4.332 3.960 0.000 0.000 0.243 289 G C 0.626 175.384 174.900 -0.236 0.000 1.107 289 G CA 0.677 45.670 45.100 -0.179 0.000 0.771 289 G HN 0.648 nan 8.290 nan 0.000 0.544 290 M N -1.374 118.038 119.600 -0.314 0.000 2.439 290 M HA 0.303 4.784 4.480 0.000 0.000 0.435 290 M C 1.035 177.142 176.300 -0.322 0.000 1.072 290 M CA -0.155 54.882 55.300 -0.439 0.000 0.953 290 M CB 0.083 32.041 32.600 -1.069 0.000 1.896 290 M HN -0.021 nan 8.290 nan 0.000 0.632 291 K N -0.620 119.663 120.400 -0.194 0.000 2.525 291 K HA 0.133 4.453 4.320 0.000 0.000 0.192 291 K C -0.237 176.313 176.600 -0.083 0.000 1.029 291 K CA 0.653 56.865 56.287 -0.125 0.000 1.029 291 K CB -0.094 32.358 32.500 -0.081 0.000 0.814 291 K HN 0.249 nan 8.250 nan 0.000 0.503 292 D N 1.363 121.716 120.400 -0.079 0.000 2.368 292 D HA 0.077 4.718 4.640 0.000 0.000 0.218 292 D C -0.470 175.814 176.300 -0.027 0.000 1.112 292 D CA 0.055 54.028 54.000 -0.045 0.000 0.834 292 D CB 0.663 41.441 40.800 -0.038 0.000 0.953 292 D HN 0.084 nan 8.370 nan 0.000 0.505 293 S N 0.674 116.354 115.700 -0.032 0.000 2.562 293 S HA 0.062 4.532 4.470 0.000 0.000 0.281 293 S C 1.549 176.169 174.600 0.033 0.000 1.333 293 S CA -0.256 57.957 58.200 0.022 0.000 1.052 293 S CB 1.955 65.190 63.200 0.058 0.000 0.884 293 S HN 0.089 nan 8.310 nan 0.000 0.506 294 K N 1.233 121.663 120.400 0.049 0.000 2.032 294 K HA -0.075 4.246 4.320 0.000 0.000 0.209 294 K C 0.257 176.894 176.600 0.062 0.000 1.048 294 K CA 1.099 57.414 56.287 0.047 0.000 0.927 294 K CB -0.061 32.469 32.500 0.050 0.000 0.712 294 K HN 0.502 nan 8.250 nan 0.000 0.441 295 T N 0.739 115.350 114.554 0.094 0.000 2.879 295 T HA 0.485 4.835 4.350 0.000 0.000 0.290 295 T C -0.553 174.236 174.700 0.149 0.000 0.993 295 T CA -0.603 61.572 62.100 0.126 0.000 0.975 295 T CB 1.714 70.688 68.868 0.175 0.000 0.981 295 T HN -0.037 nan 8.240 nan 0.000 0.439 296 I N 2.816 123.467 120.570 0.135 0.000 2.433 296 I HA 0.587 4.758 4.170 0.000 0.000 0.292 296 I C -0.625 175.593 176.117 0.169 0.000 1.001 296 I CA -1.074 60.319 61.300 0.155 0.000 1.119 296 I CB 1.925 39.976 38.000 0.085 0.000 1.289 296 I HN 0.248 nan 8.210 nan 0.000 0.438 297 V N 5.027 125.047 119.914 0.177 0.000 2.604 297 V HA 0.760 4.880 4.120 0.000 0.000 0.305 297 V C -0.093 176.053 176.094 0.087 0.000 1.043 297 V CA -0.530 61.865 62.300 0.160 0.000 0.888 297 V CB 1.796 33.700 31.823 0.136 0.000 0.995 297 V HN 0.825 nan 8.190 nan 0.000 0.429 298 A N 5.604 128.455 122.820 0.051 0.000 2.343 298 A HA 0.899 5.219 4.320 0.000 0.000 0.316 298 A C -0.883 176.689 177.584 -0.020 0.000 1.104 298 A CA -0.477 51.503 52.037 -0.095 0.000 0.768 298 A CB 0.918 19.672 19.000 -0.410 0.000 1.213 298 A HN 0.767 nan 8.150 nan 0.000 0.456 299 I N 3.362 123.895 120.570 -0.061 0.000 2.464 299 I HA 0.342 4.512 4.170 0.000 0.000 0.277 299 I C -0.489 175.610 176.117 -0.029 0.000 1.040 299 I CA -0.321 60.977 61.300 -0.003 0.000 1.153 299 I CB 0.946 38.917 38.000 -0.049 0.000 1.274 299 I HN 0.606 nan 8.210 nan 0.000 0.469 300 N N 5.152 123.911 118.700 0.098 0.000 2.308 300 N HA 0.204 4.944 4.740 0.000 0.000 0.283 300 N C 0.282 175.923 175.510 0.219 0.000 1.105 300 N CA -0.574 52.535 53.050 0.098 0.000 0.840 300 N CB 2.511 40.987 38.487 -0.018 0.000 1.633 300 N HN 0.580 nan 8.380 nan 0.000 0.476 301 K N 0.289 120.768 120.400 0.131 0.000 2.366 301 K HA 0.035 4.355 4.320 0.000 0.000 0.198 301 K C -0.051 176.622 176.600 0.122 0.000 1.044 301 K CA 0.549 56.904 56.287 0.114 0.000 0.973 301 K CB 0.268 32.818 32.500 0.082 0.000 0.767 301 K HN 0.222 nan 8.250 nan 0.000 0.475 302 D N 2.547 123.046 120.400 0.165 0.000 2.380 302 D HA 0.111 4.751 4.640 0.000 0.000 0.230 302 D C -1.552 174.888 176.300 0.234 0.000 1.154 302 D CA -2.810 51.282 54.000 0.152 0.000 0.859 302 D CB 1.618 42.493 40.800 0.124 0.000 1.045 302 D HN -0.028 nan 8.370 nan 0.000 0.495 303 P HA -0.094 nan 4.420 nan 0.000 0.225 303 P C 0.428 177.734 177.300 0.010 0.000 1.148 303 P CA 0.685 63.716 63.100 -0.114 0.000 0.779 303 P CB 0.590 32.207 31.700 -0.139 0.000 0.780 304 E N -0.385 119.877 120.200 0.104 0.000 2.474 304 E HA 0.200 4.550 4.350 0.000 0.000 0.195 304 E C 0.834 177.534 176.600 0.165 0.000 1.039 304 E CA -0.309 56.156 56.400 0.109 0.000 0.881 304 E CB -0.029 29.707 29.700 0.061 0.000 0.970 304 E HN 0.165 nan 8.360 nan 0.000 0.486 305 A N 2.524 125.500 122.820 0.259 0.000 2.520 305 A HA 0.141 4.461 4.320 0.000 0.000 0.245 305 A C -1.418 176.247 177.584 0.136 0.000 1.072 305 A CA -0.815 51.319 52.037 0.162 0.000 0.761 305 A CB 0.215 19.272 19.000 0.095 0.000 1.004 305 A HN -0.115 nan 8.150 nan 0.000 0.499 306 P HA -0.201 nan 4.420 nan 0.000 0.217 306 P C 1.398 178.698 177.300 0.001 0.000 1.148 306 P CA 0.926 64.048 63.100 0.037 0.000 0.828 306 P CB 0.038 31.747 31.700 0.016 0.000 0.783 307 I N -1.588 118.924 120.570 -0.096 0.000 2.335 307 I HA -0.232 3.938 4.170 0.000 0.000 0.251 307 I C 1.589 177.591 176.117 -0.192 0.000 1.129 307 I CA 1.460 62.649 61.300 -0.185 0.000 1.402 307 I CB -0.784 37.020 38.000 -0.326 0.000 1.069 307 I HN -0.181 nan 8.210 nan 0.000 0.424 308 F N 0.219 120.175 119.950 0.011 0.000 2.451 308 F HA -0.142 4.385 4.527 0.000 0.000 0.299 308 F C 2.338 178.137 175.800 -0.003 0.000 1.101 308 F CA 0.822 58.825 58.000 0.007 0.000 1.436 308 F CB -0.694 38.309 39.000 0.005 0.000 1.074 308 F HN 0.176 nan 8.300 nan 0.000 0.553 309 Q N -0.173 119.709 119.800 0.136 0.000 2.297 309 Q HA -0.028 4.312 4.340 0.000 0.000 0.204 309 Q C 2.227 178.250 176.000 0.038 0.000 0.962 309 Q CA 1.371 57.220 55.803 0.076 0.000 0.879 309 Q CB -0.396 28.372 28.738 0.052 0.000 0.947 309 Q HN 0.498 nan 8.270 nan 0.000 0.462 310 V N -3.924 116.004 119.914 0.023 0.000 3.556 310 V HA 0.519 4.640 4.120 0.000 0.000 0.287 310 V C 0.760 176.855 176.094 0.001 0.000 1.422 310 V CA 0.022 62.322 62.300 0.000 0.000 1.038 310 V CB 0.005 31.818 31.823 -0.017 0.000 0.850 310 V HN 0.012 nan 8.190 nan 0.000 0.437 311 A N 0.964 123.797 122.820 0.022 0.000 2.409 311 A HA 0.422 4.743 4.320 0.000 0.000 0.267 311 A C 0.698 178.285 177.584 0.005 0.000 1.127 311 A CA 0.342 52.401 52.037 0.037 0.000 0.795 311 A CB 0.129 19.170 19.000 0.067 0.000 1.061 311 A HN 0.492 nan 8.150 nan 0.000 0.502 312 D N 0.139 120.511 120.400 -0.047 0.000 2.149 312 D HA 0.044 4.685 4.640 0.000 0.000 0.201 312 D C -0.614 175.384 176.300 -0.503 0.000 0.972 312 D CA 1.862 55.703 54.000 -0.265 0.000 0.835 312 D CB -0.006 40.636 40.800 -0.264 0.000 0.966 312 D HN 0.633 nan 8.370 nan 0.000 0.476 313 Y N -1.023 119.325 120.300 0.079 0.000 2.442 313 Y HA 0.623 5.173 4.550 0.000 0.000 0.344 313 Y C 0.406 176.386 175.900 0.133 0.000 0.976 313 Y CA -1.193 56.958 58.100 0.086 0.000 1.040 313 Y CB 2.576 41.072 38.460 0.060 0.000 1.228 313 Y HN -0.195 nan 8.280 nan 0.000 0.451 314 G N 2.314 111.302 108.800 0.314 0.000 2.667 314 G HA2 0.670 4.631 3.960 0.000 0.000 0.298 314 G HA3 0.670 4.631 3.960 0.000 0.000 0.298 314 G C -2.143 172.936 174.900 0.300 0.000 1.377 314 G CA -0.750 44.599 45.100 0.415 0.000 0.964 314 G HN 0.652 nan 8.290 nan 0.000 0.493 315 I N 1.722 122.487 120.570 0.324 0.000 2.468 315 I HA 0.420 4.591 4.170 0.000 0.000 0.285 315 I C -0.757 175.475 176.117 0.191 0.000 1.039 315 I CA -0.946 60.452 61.300 0.164 0.000 1.074 315 I CB 1.941 40.004 38.000 0.106 0.000 1.228 315 I HN 0.221 nan 8.210 nan 0.000 0.436 316 V N 8.200 128.142 119.914 0.047 0.000 2.326 316 V HA 0.669 4.789 4.120 0.000 0.000 0.249 316 V C 0.532 176.658 176.094 0.052 0.000 1.114 316 V CA 0.322 62.648 62.300 0.043 0.000 1.028 316 V CB -0.588 31.164 31.823 -0.118 0.000 1.170 316 V HN 0.785 nan 8.190 nan 0.000 0.494 317 A N 3.506 126.377 122.820 0.084 0.000 2.557 317 A HA 0.615 4.935 4.320 0.000 0.000 0.292 317 A C -1.154 176.461 177.584 0.052 0.000 1.139 317 A CA -0.686 51.383 52.037 0.054 0.000 0.665 317 A CB 1.199 20.222 19.000 0.038 0.000 1.285 317 A HN 0.463 nan 8.150 nan 0.000 0.433 318 D N 0.572 121.002 120.400 0.051 0.000 2.343 318 D HA 0.300 4.941 4.640 0.000 0.000 0.255 318 D C 1.458 177.762 176.300 0.006 0.000 1.187 318 D CA -0.196 53.845 54.000 0.068 0.000 0.875 318 D CB 1.002 41.872 40.800 0.117 0.000 1.136 318 D HN 0.587 nan 8.370 nan 0.000 0.469 319 L N 2.565 123.725 121.223 -0.106 0.000 2.131 319 L HA -0.028 4.313 4.340 0.000 0.000 0.210 319 L C 1.754 178.442 176.870 -0.303 0.000 1.092 319 L CA 1.333 56.014 54.840 -0.265 0.000 0.759 319 L CB -0.901 40.889 42.059 -0.448 0.000 0.903 319 L HN 0.193 nan 8.230 nan 0.000 0.435 320 F N 0.326 120.245 119.950 -0.052 0.000 2.546 320 F HA -0.004 4.523 4.527 0.000 0.000 0.298 320 F C 2.477 178.252 175.800 -0.041 0.000 1.120 320 F CA 1.455 59.423 58.000 -0.054 0.000 1.456 320 F CB -0.441 38.530 39.000 -0.048 0.000 1.088 320 F HN 0.241 nan 8.300 nan 0.000 0.572 321 K N -0.118 120.336 120.400 0.089 0.000 2.273 321 K HA 0.043 4.363 4.320 0.000 0.000 0.206 321 K C 1.989 178.592 176.600 0.006 0.000 1.072 321 K CA 0.643 56.961 56.287 0.051 0.000 0.953 321 K CB -0.150 32.380 32.500 0.050 0.000 1.043 321 K HN -0.019 nan 8.250 nan 0.000 0.477 322 V N 1.671 121.576 119.914 -0.014 0.000 2.295 322 V HA -0.235 3.885 4.120 0.000 0.000 0.246 322 V C 2.404 178.467 176.094 -0.052 0.000 1.049 322 V CA 1.646 63.929 62.300 -0.029 0.000 1.024 322 V CB -0.300 31.506 31.823 -0.028 0.000 0.648 322 V HN 0.143 nan 8.190 nan 0.000 0.447 323 V N 0.275 120.136 119.914 -0.089 0.000 2.252 323 V HA -0.197 3.923 4.120 0.000 0.000 0.249 323 V C 0.228 176.279 176.094 -0.072 0.000 1.056 323 V CA 2.800 65.036 62.300 -0.107 0.000 1.022 323 V CB -1.884 29.832 31.823 -0.178 0.000 0.641 323 V HN 0.506 nan 8.190 nan 0.000 0.445 324 P HA -0.147 nan 4.420 nan 0.000 0.215 324 P C 1.634 178.920 177.300 -0.024 0.000 1.153 324 P CA 1.418 64.501 63.100 -0.028 0.000 0.853 324 P CB -0.018 31.680 31.700 -0.004 0.000 0.788 325 E N -0.958 119.230 120.200 -0.021 0.000 2.051 325 E HA -0.209 4.141 4.350 0.000 0.000 0.192 325 E C 2.012 178.597 176.600 -0.025 0.000 0.991 325 E CA 1.159 57.548 56.400 -0.018 0.000 0.799 325 E CB -0.558 29.134 29.700 -0.014 0.000 0.748 325 E HN 0.221 nan 8.360 nan 0.000 0.449 326 M N 0.689 120.269 119.600 -0.034 0.000 2.149 326 M HA -0.173 4.307 4.480 0.000 0.000 0.261 326 M C 2.033 178.309 176.300 -0.039 0.000 1.064 326 M CA 1.531 56.808 55.300 -0.039 0.000 1.102 326 M CB -0.068 32.504 32.600 -0.048 0.000 1.369 326 M HN 0.012 nan 8.290 nan 0.000 0.408 327 T N 0.592 115.122 114.554 -0.041 0.000 2.746 327 T HA -0.124 4.226 4.350 0.000 0.000 0.267 327 T C 1.608 176.290 174.700 -0.029 0.000 1.039 327 T CA 1.475 63.551 62.100 -0.038 0.000 1.142 327 T CB -0.282 68.564 68.868 -0.037 0.000 0.866 327 T HN 0.429 nan 8.240 nan 0.000 0.444 328 E N 1.111 121.297 120.200 -0.024 0.000 2.047 328 E HA 0.011 4.361 4.350 0.000 0.000 0.191 328 E C 2.282 178.872 176.600 -0.018 0.000 0.987 328 E CA 0.748 57.137 56.400 -0.018 0.000 0.799 328 E CB -0.513 29.179 29.700 -0.013 0.000 0.752 328 E HN 0.515 nan 8.360 nan 0.000 0.449 329 I N 0.611 121.169 120.570 -0.020 0.000 2.335 329 I HA -0.251 3.919 4.170 0.000 0.000 0.251 329 I C 1.874 177.979 176.117 -0.021 0.000 1.129 329 I CA 0.592 61.880 61.300 -0.020 0.000 1.402 329 I CB -0.157 37.830 38.000 -0.023 0.000 1.069 329 I HN 0.051 nan 8.210 nan 0.000 0.424 330 L N 0.341 121.550 121.223 -0.025 0.000 2.395 330 L HA 0.029 4.369 4.340 0.000 0.000 0.218 330 L C 1.311 178.168 176.870 -0.021 0.000 1.130 330 L CA 1.252 56.077 54.840 -0.026 0.000 0.826 330 L CB -0.781 41.257 42.059 -0.036 0.000 0.941 330 L HN 0.083 nan 8.230 nan 0.000 0.451 331 K N 0.000 120.389 120.400 -0.019 0.000 2.780 331 K HA 0.000 4.320 4.320 0.000 0.000 0.191 331 K CA 0.000 56.279 56.287 -0.014 0.000 0.838 331 K CB 0.000 32.492 32.500 -0.013 0.000 1.064 331 K HN 0.000 nan 8.250 nan 0.000 0.543