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 3a3x_1_A DATA FIRST_RESID 33 DATA SEQUENCE TGDLINTVRG PIPVSEAGFT LTHEHICASS AGFLRAWPEF FGSRKALVEK DATA SEQUENCE AVRGLRHARA AGVQTIVDVS TFDIGRDVRL LAEVSQAADV HIVAATGLWF DATA SEQUENCE DPPLSMRMRS VEELTQFFLR EIQHGIEDTG IRAGIIXVAT TGKATPFQEL DATA SEQUENCE VLRAAARASL ATGVPVTTHT SASPRGGEQQ AAIFESEGLS PSRVCIGHSD DATA SEQUENCE DTDDLSYLTG LAARGYLVGL DRMPYSATGL EGNASALALF STRSWQTRAL DATA SEQUENCE LIKALIDRGY KDRILVSHDW LFGFSSYVTN IMDVMDRINP DGMAFVPLRV DATA SEQUENCE IPFLREKGVP PETLAGVTVA NPARFLSPT 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 33 T HA 0.000 nan 4.350 nan 0.000 0.228 33 T C 0.000 174.690 174.700 -0.017 0.000 1.109 33 T CA 0.000 62.092 62.100 -0.014 0.000 1.349 33 T CB 0.000 68.862 68.868 -0.010 0.000 0.612 34 G N 1.799 110.588 108.800 -0.019 0.000 2.358 34 G HA2 -0.179 3.778 3.960 -0.005 0.000 0.224 34 G HA3 -0.179 3.778 3.960 -0.005 0.000 0.224 34 G C -0.257 174.627 174.900 -0.026 0.000 1.073 34 G CA 0.286 45.374 45.100 -0.020 0.000 0.635 34 G HN 1.040 nan 8.290 nan 0.000 0.509 35 D N 1.495 121.877 120.400 -0.029 0.000 2.414 35 D HA 0.568 5.205 4.640 -0.005 0.000 0.242 35 D C 0.775 177.049 176.300 -0.043 0.000 1.129 35 D CA 0.410 54.388 54.000 -0.036 0.000 0.885 35 D CB 0.925 41.703 40.800 -0.036 0.000 1.198 35 D HN 0.487 nan 8.370 nan 0.000 0.437 36 L N 1.972 123.165 121.223 -0.049 0.000 2.354 36 L HA 0.604 4.941 4.340 -0.005 0.000 0.269 36 L C -0.003 176.826 176.870 -0.068 0.000 1.005 36 L CA -1.156 53.650 54.840 -0.058 0.000 0.819 36 L CB 1.625 43.654 42.059 -0.050 0.000 1.311 36 L HN 0.292 nan 8.230 nan 0.000 0.423 37 I N -1.262 119.260 120.570 -0.080 0.000 2.608 37 I HA 0.497 4.664 4.170 -0.005 0.000 0.295 37 I C -0.888 175.181 176.117 -0.079 0.000 1.049 37 I CA -0.676 60.572 61.300 -0.085 0.000 1.063 37 I CB 2.069 40.014 38.000 -0.093 0.000 1.248 37 I HN 0.530 nan 8.210 nan 0.000 0.424 38 N N 3.236 121.893 118.700 -0.071 0.000 2.458 38 N HA 0.431 5.168 4.740 -0.005 0.000 0.270 38 N C -0.291 175.190 175.510 -0.048 0.000 1.102 38 N CA -0.229 52.787 53.050 -0.057 0.000 0.967 38 N CB 1.293 39.747 38.487 -0.054 0.000 1.078 38 N HN 0.843 nan 8.380 nan 0.000 0.471 39 T N -2.538 111.997 114.554 -0.030 0.000 2.910 39 T HA 0.254 4.601 4.350 -0.005 0.000 0.287 39 T C 1.274 175.979 174.700 0.009 0.000 1.050 39 T CA -0.902 61.197 62.100 -0.002 0.000 1.011 39 T CB 0.909 69.797 68.868 0.033 0.000 1.195 39 T HN 0.168 nan 8.240 nan 0.000 0.540 40 V N -1.062 118.866 119.914 0.024 0.000 3.078 40 V HA 0.174 4.291 4.120 -0.005 0.000 0.265 40 V C 1.813 177.920 176.094 0.021 0.000 1.122 40 V CA 0.818 63.130 62.300 0.019 0.000 1.141 40 V CB -1.250 30.586 31.823 0.022 0.000 0.735 40 V HN 0.818 nan 8.190 nan 0.000 0.498 41 R N 0.864 121.386 120.500 0.036 0.000 2.393 41 R HA 0.544 4.881 4.340 -0.005 0.000 0.244 41 R C 0.916 177.231 176.300 0.025 0.000 0.920 41 R CA 0.518 56.639 56.100 0.034 0.000 1.076 41 R CB 0.704 31.036 30.300 0.054 0.000 1.119 41 R HN 0.731 nan 8.270 nan 0.000 0.524 42 G N 1.565 110.372 108.800 0.012 0.000 2.373 42 G HA2 -0.147 3.810 3.960 -0.005 0.000 0.634 42 G HA3 -0.147 3.810 3.960 -0.005 0.000 0.634 42 G C -2.974 171.918 174.900 -0.013 0.000 1.267 42 G CA -1.246 43.852 45.100 -0.003 0.000 1.008 42 G HN -0.096 nan 8.290 nan 0.000 0.497 43 P HA 0.540 nan 4.420 nan 0.000 0.275 43 P C -0.088 177.183 177.300 -0.048 0.000 1.227 43 P CA 0.048 63.124 63.100 -0.039 0.000 0.781 43 P CB 0.964 32.643 31.700 -0.035 0.000 0.906 44 I N -0.675 119.844 120.570 -0.084 0.000 2.828 44 I HA 0.648 4.815 4.170 -0.005 0.000 0.302 44 I C -2.992 173.062 176.117 -0.105 0.000 1.101 44 I CA -3.695 57.534 61.300 -0.118 0.000 1.031 44 I CB 2.301 40.134 38.000 -0.278 0.000 1.231 44 I HN -0.016 nan 8.210 nan 0.000 0.427 45 P HA 0.105 nan 4.420 nan 0.000 0.267 45 P C 1.010 178.261 177.300 -0.082 0.000 1.205 45 P CA -0.265 62.797 63.100 -0.065 0.000 0.765 45 P CB 1.160 32.836 31.700 -0.040 0.000 0.828 46 V N 2.898 122.772 119.914 -0.066 0.000 2.317 46 V HA -0.305 3.812 4.120 -0.005 0.000 0.251 46 V C 2.280 178.348 176.094 -0.043 0.000 1.065 46 V CA 2.896 65.161 62.300 -0.059 0.000 1.049 46 V CB -1.374 30.423 31.823 -0.044 0.000 0.651 46 V HN 0.737 nan 8.190 nan 0.000 0.450 47 S N -0.610 115.072 115.700 -0.031 0.000 2.500 47 S HA -0.171 4.296 4.470 -0.005 0.000 0.239 47 S C 1.552 176.151 174.600 -0.003 0.000 0.989 47 S CA 1.458 59.650 58.200 -0.013 0.000 0.951 47 S CB -0.426 62.769 63.200 -0.008 0.000 0.759 47 S HN 0.773 nan 8.310 nan 0.000 0.523 48 E N 0.644 120.832 120.200 -0.020 0.000 2.479 48 E HA 0.309 4.656 4.350 -0.005 0.000 0.193 48 E C 2.024 178.630 176.600 0.010 0.000 1.049 48 E CA 0.346 56.750 56.400 0.006 0.000 0.870 48 E CB -0.044 29.655 29.700 -0.001 0.000 0.944 48 E HN 0.707 nan 8.360 nan 0.000 0.492 49 A N 1.542 124.342 122.820 -0.034 0.000 1.930 49 A HA 0.057 4.374 4.320 -0.005 0.000 0.217 49 A C 1.626 179.278 177.584 0.113 0.000 1.175 49 A CA 1.330 53.371 52.037 0.007 0.000 0.627 49 A CB -0.896 18.094 19.000 -0.017 0.000 0.815 49 A HN 0.351 nan 8.150 nan 0.000 0.443 50 G N -1.180 107.672 108.800 0.087 0.000 2.574 50 G HA2 -0.274 3.683 3.960 -0.005 0.000 0.282 50 G HA3 -0.274 3.683 3.960 -0.005 0.000 0.282 50 G C 0.061 175.051 174.900 0.150 0.000 1.257 50 G CA 0.168 45.340 45.100 0.119 0.000 0.956 50 G HN 1.101 nan 8.290 nan 0.000 0.560 51 F N 3.015 122.992 119.950 0.046 0.000 2.538 51 F HA 0.498 5.022 4.527 -0.005 0.000 0.382 51 F C 0.854 176.689 175.800 0.059 0.000 1.069 51 F CA 0.755 58.780 58.000 0.042 0.000 1.138 51 F CB 0.258 39.277 39.000 0.031 0.000 1.068 51 F HN 0.434 nan 8.300 nan 0.000 0.556 52 T N 7.816 122.455 114.554 0.142 0.000 2.812 52 T HA 0.467 4.814 4.350 -0.005 0.000 0.282 52 T C -0.373 174.419 174.700 0.152 0.000 0.990 52 T CA -0.620 61.582 62.100 0.170 0.000 0.960 52 T CB 1.082 70.004 68.868 0.090 0.000 0.948 52 T HN 0.360 nan 8.240 nan 0.000 0.438 53 L N 3.507 124.868 121.223 0.230 0.000 2.260 53 L HA 0.334 4.671 4.340 -0.005 0.000 0.289 53 L C 1.685 178.649 176.870 0.157 0.000 1.057 53 L CA -0.570 54.400 54.840 0.217 0.000 0.811 53 L CB 0.966 43.209 42.059 0.307 0.000 1.184 53 L HN 0.843 nan 8.230 nan 0.000 0.429 54 T N -2.249 112.381 114.554 0.127 0.000 3.081 54 T HA -0.004 4.343 4.350 -0.005 0.000 0.250 54 T C 0.454 175.232 174.700 0.129 0.000 1.100 54 T CA 0.297 62.468 62.100 0.120 0.000 1.038 54 T CB -0.243 68.680 68.868 0.092 0.000 0.962 54 T HN 0.595 nan 8.240 nan 0.000 0.516 55 H N 0.818 119.911 119.070 0.038 0.000 2.974 55 H HA 0.467 5.020 4.556 -0.005 0.000 0.285 55 H C -1.047 174.271 175.328 -0.018 0.000 1.227 55 H CA -0.532 55.509 56.048 -0.011 0.000 1.569 55 H CB 0.547 30.318 29.762 0.016 0.000 1.648 55 H HN 0.045 nan 8.280 nan 0.000 0.521 56 E N 2.469 122.614 120.200 -0.093 0.000 2.445 56 E HA 0.350 4.697 4.350 -0.005 0.000 0.273 56 E C -0.902 175.416 176.600 -0.470 0.000 0.961 56 E CA -0.930 55.429 56.400 -0.069 0.000 0.807 56 E CB 2.116 31.860 29.700 0.074 0.000 1.362 56 E HN 0.595 nan 8.360 nan 0.000 0.453 57 H N 0.705 119.753 119.070 -0.037 0.000 2.771 57 H HA 0.293 4.846 4.556 -0.005 0.000 0.361 57 H C 0.976 176.257 175.328 -0.079 0.000 1.108 57 H CA -0.547 55.435 56.048 -0.109 0.000 1.201 57 H CB 1.818 31.452 29.762 -0.213 0.000 1.681 57 H HN 0.283 nan 8.280 nan 0.000 0.534 58 I N 0.631 121.268 120.570 0.112 0.000 2.233 58 I HA -0.117 4.050 4.170 -0.005 0.000 0.243 58 I C 1.217 177.402 176.117 0.114 0.000 1.093 58 I CA 1.203 62.625 61.300 0.204 0.000 1.380 58 I CB -0.067 38.031 38.000 0.163 0.000 1.067 58 I HN 0.356 nan 8.210 nan 0.000 0.413 59 C N 1.304 120.612 119.300 0.013 0.000 2.607 59 C HA 0.743 5.200 4.460 -0.005 0.000 0.350 59 C C -0.043 174.877 174.990 -0.117 0.000 1.101 59 C CA -0.852 58.129 59.018 -0.061 0.000 1.282 59 C CB 0.456 28.108 27.740 -0.146 0.000 1.825 59 C HN 0.414 nan 8.230 nan 0.000 0.460 60 A N 4.922 127.621 122.820 -0.202 0.000 2.316 60 A HA 0.715 5.032 4.320 -0.005 0.000 0.311 60 A C 0.238 177.780 177.584 -0.069 0.000 1.339 60 A CA 0.250 52.085 52.037 -0.337 0.000 0.960 60 A CB 0.690 19.258 19.000 -0.721 0.000 1.152 60 A HN 1.169 nan 8.150 nan 0.000 0.547 61 S N 1.558 117.195 115.700 -0.106 0.000 3.642 61 S HA 0.845 5.312 4.470 -0.005 0.000 0.312 61 S C -0.199 174.338 174.600 -0.105 0.000 1.117 61 S CA -0.111 58.061 58.200 -0.047 0.000 1.104 61 S CB 1.177 64.451 63.200 0.123 0.000 1.397 61 S HN 0.810 nan 8.310 nan 0.000 0.756 62 S N 0.355 116.014 115.700 -0.068 0.000 2.564 62 S HA 0.763 5.230 4.470 -0.005 0.000 0.274 62 S C -0.813 173.776 174.600 -0.020 0.000 1.124 62 S CA -0.236 57.938 58.200 -0.044 0.000 0.869 62 S CB 1.477 64.643 63.200 -0.057 0.000 1.105 62 S HN 1.060 nan 8.310 nan 0.000 0.472 63 A N 0.685 123.400 122.820 -0.175 0.000 2.567 63 A HA 0.467 4.784 4.320 -0.005 0.000 0.240 63 A C 1.546 179.102 177.584 -0.048 0.000 1.053 63 A CA 0.776 52.615 52.037 -0.328 0.000 0.755 63 A CB -1.257 17.216 19.000 -0.878 0.000 0.978 63 A HN 2.074 nan 8.150 nan 0.000 0.507 64 G N 1.358 110.170 108.800 0.020 0.000 2.212 64 G HA2 -0.375 3.582 3.960 -0.005 0.000 0.266 64 G HA3 -0.375 3.582 3.960 -0.005 0.000 0.266 64 G C 0.798 175.801 174.900 0.172 0.000 0.978 64 G CA 1.083 46.244 45.100 0.102 0.000 0.632 64 G HN 1.240 nan 8.290 nan 0.000 0.537 65 F N 0.492 120.485 119.950 0.072 0.000 2.128 65 F HA 0.279 4.803 4.527 -0.004 0.000 0.295 65 F C 2.423 178.360 175.800 0.229 0.000 1.100 65 F CA 1.878 59.963 58.000 0.141 0.000 1.260 65 F CB -0.229 38.830 39.000 0.098 0.000 1.009 65 F HN 0.184 nan 8.300 nan 0.000 0.476 66 L N 0.979 122.435 121.223 0.387 0.000 2.079 66 L HA -0.178 4.159 4.340 -0.005 0.000 0.210 66 L C 2.515 179.482 176.870 0.162 0.000 1.081 66 L CA 1.839 56.858 54.840 0.300 0.000 0.752 66 L CB -0.868 41.278 42.059 0.145 0.000 0.896 66 L HN 0.175 nan 8.230 nan 0.000 0.433 67 R N -0.921 119.650 120.500 0.117 0.000 2.073 67 R HA -0.064 4.273 4.340 -0.005 0.000 0.229 67 R C 2.055 178.392 176.300 0.061 0.000 1.120 67 R CA 1.207 57.357 56.100 0.083 0.000 0.967 67 R CB -0.253 30.093 30.300 0.076 0.000 0.862 67 R HN 0.458 nan 8.270 nan 0.000 0.436 68 A N -0.744 122.095 122.820 0.033 0.000 2.021 68 A HA -0.073 4.244 4.320 -0.005 0.000 0.216 68 A C 0.643 178.227 177.584 0.000 0.000 1.163 68 A CA 0.540 52.571 52.037 -0.011 0.000 0.676 68 A CB -0.037 18.941 19.000 -0.036 0.000 0.818 68 A HN 0.571 nan 8.150 nan 0.000 0.453 69 W N 0.555 121.687 121.300 -0.281 0.000 1.177 69 W HA 0.344 5.001 4.660 -0.006 0.000 0.309 69 W C -2.594 173.873 176.519 -0.087 0.000 0.863 69 W CA -1.990 55.172 57.345 -0.304 0.000 1.725 69 W CB 0.824 29.868 29.460 -0.693 0.000 1.770 69 W HN 0.134 nan 8.180 nan 0.000 0.479 70 P HA -0.186 nan 4.420 nan 0.000 0.220 70 P C 0.840 178.333 177.300 0.322 0.000 1.148 70 P CA 1.738 65.037 63.100 0.331 0.000 0.803 70 P CB 0.464 32.292 31.700 0.213 0.000 0.782 71 E N -0.892 119.467 120.200 0.266 0.000 2.338 71 E HA -0.122 4.225 4.350 -0.005 0.000 0.197 71 E C 1.601 178.204 176.600 0.006 0.000 1.007 71 E CA 0.457 56.965 56.400 0.180 0.000 0.849 71 E CB -1.224 28.614 29.700 0.230 0.000 0.774 71 E HN 0.253 nan 8.360 nan 0.000 0.506 72 F N -0.013 119.687 119.950 -0.417 0.000 2.192 72 F HA -0.175 4.349 4.527 -0.005 0.000 0.301 72 F C 0.937 176.391 175.800 -0.575 0.000 1.079 72 F CA 1.179 58.693 58.000 -0.809 0.000 1.303 72 F CB 0.034 38.249 39.000 -1.309 0.000 1.024 72 F HN -0.027 nan 8.300 nan 0.000 0.494 73 F N 0.238 120.196 119.950 0.015 0.000 2.660 73 F HA 0.362 4.886 4.527 -0.005 0.000 0.297 73 F C 1.649 177.430 175.800 -0.032 0.000 1.132 73 F CA 0.421 58.427 58.000 0.010 0.000 1.372 73 F CB -0.013 39.070 39.000 0.137 0.000 1.003 73 F HN 0.189 nan 8.300 nan 0.000 0.524 74 G N 0.556 109.375 108.800 0.031 0.000 5.045 74 G HA2 -0.285 3.672 3.960 -0.005 0.000 0.229 74 G HA3 -0.285 3.672 3.960 -0.005 0.000 0.229 74 G C 0.308 175.263 174.900 0.091 0.000 1.440 74 G CA 0.213 45.338 45.100 0.042 0.000 0.936 74 G HN 0.842 nan 8.290 nan 0.000 0.690 75 S N -1.333 114.448 115.700 0.135 0.000 2.611 75 S HA 0.693 5.160 4.470 -0.005 0.000 0.268 75 S C 0.376 175.061 174.600 0.142 0.000 1.156 75 S CA 0.590 58.870 58.200 0.133 0.000 0.817 75 S CB 1.754 65.004 63.200 0.084 0.000 1.122 75 S HN 0.888 nan 8.310 nan 0.000 0.466 76 R N 0.992 121.562 120.500 0.117 0.000 2.091 76 R HA -0.087 4.250 4.340 -0.005 0.000 0.238 76 R C 2.122 178.445 176.300 0.038 0.000 1.136 76 R CA 1.887 58.029 56.100 0.069 0.000 0.959 76 R CB -0.458 29.876 30.300 0.057 0.000 0.856 76 R HN 0.770 nan 8.270 nan 0.000 0.437 77 K N -0.171 120.253 120.400 0.041 0.000 2.063 77 K HA -0.142 4.175 4.320 -0.005 0.000 0.208 77 K C 1.895 178.507 176.600 0.020 0.000 1.048 77 K CA 1.550 57.851 56.287 0.023 0.000 0.928 77 K CB -0.166 32.348 32.500 0.024 0.000 0.713 77 K HN 0.267 nan 8.250 nan 0.000 0.442 78 A N 1.047 123.890 122.820 0.039 0.000 1.898 78 A HA -0.136 4.181 4.320 -0.005 0.000 0.216 78 A C 2.026 179.633 177.584 0.037 0.000 1.181 78 A CA 1.282 53.343 52.037 0.039 0.000 0.620 78 A CB -0.596 18.439 19.000 0.058 0.000 0.819 78 A HN 0.385 nan 8.150 nan 0.000 0.442 79 L N 0.007 121.258 121.223 0.048 0.000 2.017 79 L HA -0.115 4.222 4.340 -0.005 0.000 0.208 79 L C 2.400 179.255 176.870 -0.025 0.000 1.073 79 L CA 1.945 56.796 54.840 0.017 0.000 0.745 79 L CB -0.624 41.397 42.059 -0.064 0.000 0.894 79 L HN 0.154 nan 8.230 nan 0.000 0.432 80 V N -0.143 119.752 119.914 -0.032 0.000 2.287 80 V HA -0.335 3.782 4.120 -0.005 0.000 0.248 80 V C 2.551 178.601 176.094 -0.073 0.000 1.053 80 V CA 2.211 64.481 62.300 -0.049 0.000 1.027 80 V CB -0.664 31.140 31.823 -0.031 0.000 0.646 80 V HN 0.519 nan 8.190 nan 0.000 0.447 81 E N -0.285 119.885 120.200 -0.051 0.000 2.077 81 E HA -0.271 4.076 4.350 -0.005 0.000 0.193 81 E C 2.312 178.854 176.600 -0.096 0.000 0.989 81 E CA 1.458 57.821 56.400 -0.060 0.000 0.800 81 E CB -0.169 29.513 29.700 -0.031 0.000 0.746 81 E HN 0.526 nan 8.360 nan 0.000 0.452 82 K N 0.626 120.976 120.400 -0.083 0.000 2.026 82 K HA -0.149 4.169 4.320 -0.005 0.000 0.208 82 K C 2.123 178.505 176.600 -0.363 0.000 1.048 82 K CA 1.221 57.443 56.287 -0.109 0.000 0.929 82 K CB -0.102 32.407 32.500 0.015 0.000 0.713 82 K HN 0.084 nan 8.250 nan 0.000 0.439 83 A N 0.589 123.155 122.820 -0.424 0.000 1.902 83 A HA -0.100 4.218 4.320 -0.005 0.000 0.217 83 A C 2.238 179.445 177.584 -0.628 0.000 1.181 83 A CA 1.555 53.088 52.037 -0.840 0.000 0.623 83 A CB -0.619 18.193 19.000 -0.313 0.000 0.818 83 A HN 0.181 nan 8.150 nan 0.000 0.443 84 V N 0.038 119.764 119.914 -0.314 0.000 2.343 84 V HA -0.271 3.846 4.120 -0.005 0.000 0.247 84 V C 2.663 178.642 176.094 -0.192 0.000 1.051 84 V CA 2.233 64.414 62.300 -0.199 0.000 1.036 84 V CB -0.795 30.956 31.823 -0.120 0.000 0.654 84 V HN 0.521 nan 8.190 nan 0.000 0.451 85 R N -0.025 120.358 120.500 -0.196 0.000 2.083 85 R HA -0.136 4.201 4.340 -0.005 0.000 0.237 85 R C 2.482 178.705 176.300 -0.129 0.000 1.137 85 R CA 1.625 57.645 56.100 -0.134 0.000 0.951 85 R CB -0.945 29.290 30.300 -0.109 0.000 0.851 85 R HN 0.596 nan 8.270 nan 0.000 0.434 86 G N 1.033 109.661 108.800 -0.286 0.000 2.421 86 G HA2 -0.225 3.732 3.960 -0.005 0.000 0.216 86 G HA3 -0.225 3.732 3.960 -0.005 0.000 0.216 86 G C 1.450 176.351 174.900 0.001 0.000 1.171 86 G CA 0.417 45.426 45.100 -0.151 0.000 0.775 86 G HN 0.128 nan 8.290 nan 0.000 0.543 87 L N -0.429 120.712 121.223 -0.137 0.000 2.156 87 L HA 0.029 4.366 4.340 -0.005 0.000 0.208 87 L C 3.161 180.026 176.870 -0.008 0.000 1.095 87 L CA 0.642 55.480 54.840 -0.004 0.000 0.770 87 L CB -0.302 41.742 42.059 -0.026 0.000 0.914 87 L HN 0.190 nan 8.230 nan 0.000 0.439 88 R N -1.099 119.384 120.500 -0.028 0.000 2.096 88 R HA -0.209 4.128 4.340 -0.005 0.000 0.235 88 R C 2.280 178.601 176.300 0.036 0.000 1.127 88 R CA 1.299 57.393 56.100 -0.010 0.000 0.968 88 R CB -0.371 29.917 30.300 -0.020 0.000 0.861 88 R HN 0.327 nan 8.270 nan 0.000 0.440 89 H N 0.658 119.699 119.070 -0.048 0.000 2.326 89 H HA 0.024 4.577 4.556 -0.005 0.000 0.301 89 H C 1.845 177.144 175.328 -0.048 0.000 1.081 89 H CA 1.758 57.782 56.048 -0.041 0.000 1.334 89 H CB -0.201 29.546 29.762 -0.025 0.000 1.385 89 H HN 0.205 nan 8.280 nan 0.000 0.504 90 A N 0.600 123.374 122.820 -0.078 0.000 1.908 90 A HA -0.213 4.104 4.320 -0.005 0.000 0.218 90 A C 2.439 179.926 177.584 -0.161 0.000 1.181 90 A CA 1.955 53.902 52.037 -0.151 0.000 0.627 90 A CB -0.610 18.374 19.000 -0.026 0.000 0.818 90 A HN 0.432 nan 8.150 nan 0.000 0.445 91 R N 0.125 120.569 120.500 -0.093 0.000 2.073 91 R HA -0.052 4.285 4.340 -0.005 0.000 0.234 91 R C 2.170 178.403 176.300 -0.112 0.000 1.134 91 R CA 1.976 58.023 56.100 -0.089 0.000 0.952 91 R CB -0.864 29.401 30.300 -0.058 0.000 0.850 91 R HN 0.393 nan 8.270 nan 0.000 0.433 92 A N 0.131 122.888 122.820 -0.104 0.000 1.940 92 A HA -0.076 4.241 4.320 -0.005 0.000 0.219 92 A C 2.233 179.726 177.584 -0.152 0.000 1.176 92 A CA 1.805 53.784 52.037 -0.096 0.000 0.631 92 A CB -0.936 18.035 19.000 -0.048 0.000 0.814 92 A HN 0.496 nan 8.150 nan 0.000 0.446 93 A N -2.320 120.356 122.820 -0.241 0.000 2.238 93 A HA 0.414 4.731 4.320 -0.005 0.000 0.208 93 A C 1.710 179.102 177.584 -0.319 0.000 1.177 93 A CA 1.301 53.167 52.037 -0.284 0.000 0.804 93 A CB -0.675 18.102 19.000 -0.372 0.000 0.823 93 A HN 1.842 nan 8.150 nan 0.000 0.482 94 G N -2.156 106.471 108.800 -0.288 0.000 2.192 94 G HA2 -0.151 3.806 3.960 -0.005 0.000 0.193 94 G HA3 -0.151 3.806 3.960 -0.005 0.000 0.193 94 G C 0.097 174.772 174.900 -0.375 0.000 0.999 94 G CA -0.078 44.835 45.100 -0.312 0.000 0.659 94 G HN 0.641 nan 8.290 nan 0.000 0.503 95 V N 1.411 121.107 119.914 -0.364 0.000 2.508 95 V HA 0.345 4.462 4.120 -0.005 0.000 0.281 95 V C 1.220 177.317 176.094 0.005 0.000 1.041 95 V CA 0.891 63.090 62.300 -0.167 0.000 1.016 95 V CB 1.427 33.200 31.823 -0.085 0.000 0.984 95 V HN 0.487 nan 8.190 nan 0.000 0.478 96 Q N 1.974 121.852 119.800 0.130 0.000 2.391 96 Q HA 0.204 4.541 4.340 -0.005 0.000 0.243 96 Q C 0.083 176.185 176.000 0.170 0.000 0.874 96 Q CA 0.418 56.294 55.803 0.123 0.000 0.950 96 Q CB 1.099 29.939 28.738 0.170 0.000 1.103 96 Q HN 0.805 nan 8.270 nan 0.000 0.544 97 T N 1.110 115.789 114.554 0.209 0.000 2.933 97 T HA 0.580 4.927 4.350 -0.005 0.000 0.305 97 T C -0.991 173.817 174.700 0.179 0.000 1.092 97 T CA -0.656 61.572 62.100 0.213 0.000 1.008 97 T CB 1.788 70.779 68.868 0.206 0.000 1.102 97 T HN 0.213 nan 8.240 nan 0.000 0.469 98 I N -0.836 119.824 120.570 0.148 0.000 2.740 98 I HA 0.886 5.053 4.170 -0.005 0.000 0.303 98 I C -1.106 175.062 176.117 0.085 0.000 1.044 98 I CA -1.294 60.084 61.300 0.130 0.000 1.064 98 I CB 1.915 39.996 38.000 0.135 0.000 1.249 98 I HN 0.286 nan 8.210 nan 0.000 0.433 99 V N 3.819 123.767 119.914 0.058 0.000 2.333 99 V HA 0.231 4.348 4.120 -0.005 0.000 0.274 99 V C -0.331 175.719 176.094 -0.074 0.000 1.028 99 V CA -0.225 62.076 62.300 0.002 0.000 0.851 99 V CB 0.883 32.716 31.823 0.016 0.000 1.000 99 V HN 0.738 nan 8.190 nan 0.000 0.456 100 D N 4.484 124.835 120.400 -0.083 0.000 2.365 100 D HA 0.111 4.748 4.640 -0.005 0.000 0.237 100 D C 0.759 176.928 176.300 -0.218 0.000 1.190 100 D CA -0.244 53.665 54.000 -0.152 0.000 0.867 100 D CB 1.812 42.578 40.800 -0.058 0.000 1.050 100 D HN 0.458 nan 8.370 nan 0.000 0.491 101 V N 1.652 121.311 119.914 -0.426 0.000 3.337 101 V HA 0.238 4.355 4.120 -0.005 0.000 0.343 101 V C 0.423 176.385 176.094 -0.219 0.000 1.302 101 V CA -0.575 61.500 62.300 -0.375 0.000 1.268 101 V CB -0.748 30.732 31.823 -0.572 0.000 1.185 101 V HN 0.275 nan 8.190 nan 0.000 0.447 102 S N 2.795 118.431 115.700 -0.105 0.000 2.481 102 S HA 0.400 4.867 4.470 -0.005 0.000 0.276 102 S C 0.881 175.468 174.600 -0.021 0.000 1.247 102 S CA 0.221 58.414 58.200 -0.011 0.000 1.053 102 S CB 0.632 63.850 63.200 0.031 0.000 0.925 102 S HN 0.891 nan 8.310 nan 0.000 0.491 103 T N 0.876 115.426 114.554 -0.007 0.000 2.810 103 T HA 0.366 4.713 4.350 -0.005 0.000 0.277 103 T C 1.042 175.854 174.700 0.185 0.000 0.973 103 T CA -0.784 61.384 62.100 0.112 0.000 0.949 103 T CB 0.111 69.088 68.868 0.183 0.000 1.075 103 T HN 0.371 nan 8.240 nan 0.000 0.537 104 F N 2.180 122.245 119.950 0.191 0.000 2.063 104 F HA -0.280 4.243 4.527 -0.006 0.000 0.297 104 F C 2.062 177.974 175.800 0.187 0.000 1.099 104 F CA 2.656 60.796 58.000 0.233 0.000 1.220 104 F CB -0.511 38.712 39.000 0.372 0.000 0.972 104 F HN 0.768 nan 8.300 nan 0.000 0.487 105 D N -0.145 120.344 120.400 0.149 0.000 2.355 105 D HA -0.100 4.537 4.640 -0.005 0.000 0.218 105 D C 1.813 178.162 176.300 0.083 0.000 1.004 105 D CA 0.758 54.796 54.000 0.064 0.000 0.880 105 D CB -0.807 40.201 40.800 0.347 0.000 0.911 105 D HN 0.501 nan 8.370 nan 0.000 0.528 106 I N 0.407 120.956 120.570 -0.036 0.000 3.735 106 I HA 0.135 4.302 4.170 -0.005 0.000 0.310 106 I C 1.342 177.364 176.117 -0.159 0.000 1.270 106 I CA 0.304 61.451 61.300 -0.255 0.000 1.207 106 I CB -0.209 37.494 38.000 -0.496 0.000 1.013 106 I HN 0.114 nan 8.210 nan 0.000 0.452 107 G N 2.494 111.219 108.800 -0.125 0.000 2.176 107 G HA2 -0.333 3.624 3.960 -0.005 0.000 0.252 107 G HA3 -0.333 3.624 3.960 -0.005 0.000 0.252 107 G C 0.528 175.407 174.900 -0.035 0.000 1.024 107 G CA 0.005 45.055 45.100 -0.084 0.000 0.755 107 G HN 0.524 nan 8.290 nan 0.000 0.507 108 R N 0.497 120.983 120.500 -0.023 0.000 2.481 108 R HA 0.104 4.441 4.340 -0.005 0.000 0.291 108 R C -0.944 175.379 176.300 0.039 0.000 0.934 108 R CA 0.843 56.953 56.100 0.016 0.000 1.116 108 R CB 0.232 30.562 30.300 0.051 0.000 0.895 108 R HN 0.167 nan 8.270 nan 0.000 0.410 109 D N 5.125 125.543 120.400 0.029 0.000 2.446 109 D HA 0.033 4.670 4.640 -0.005 0.000 0.251 109 D C 0.663 176.984 176.300 0.035 0.000 1.137 109 D CA -0.360 53.663 54.000 0.038 0.000 0.890 109 D CB 1.648 42.461 40.800 0.021 0.000 1.071 109 D HN 0.365 nan 8.370 nan 0.000 0.528 110 V N 5.099 125.041 119.914 0.048 0.000 2.594 110 V HA -0.177 3.940 4.120 -0.005 0.000 0.253 110 V C 2.163 178.274 176.094 0.029 0.000 1.069 110 V CA 1.692 64.014 62.300 0.037 0.000 1.082 110 V CB -0.164 31.684 31.823 0.041 0.000 0.680 110 V HN 0.453 nan 8.190 nan 0.000 0.469 111 R N -0.653 119.866 120.500 0.032 0.000 2.092 111 R HA -0.127 4.210 4.340 -0.005 0.000 0.231 111 R C 2.153 178.463 176.300 0.016 0.000 1.119 111 R CA 1.720 57.835 56.100 0.025 0.000 0.970 111 R CB -0.553 29.765 30.300 0.029 0.000 0.864 111 R HN 0.492 nan 8.270 nan 0.000 0.440 112 L N 0.851 122.082 121.223 0.013 0.000 2.012 112 L HA -0.173 4.164 4.340 -0.005 0.000 0.210 112 L C 1.800 178.673 176.870 0.004 0.000 1.073 112 L CA 1.732 56.572 54.840 0.000 0.000 0.748 112 L CB -0.446 41.604 42.059 -0.014 0.000 0.891 112 L HN 0.045 nan 8.230 nan 0.000 0.431 113 L N 0.073 121.304 121.223 0.013 0.000 2.042 113 L HA -0.147 4.190 4.340 -0.005 0.000 0.210 113 L C 2.737 179.617 176.870 0.016 0.000 1.076 113 L CA 2.059 56.910 54.840 0.019 0.000 0.749 113 L CB -1.739 40.334 42.059 0.023 0.000 0.893 113 L HN 0.384 nan 8.230 nan 0.000 0.432 114 A N -0.960 121.869 122.820 0.015 0.000 1.902 114 A HA -0.265 4.053 4.320 -0.005 0.000 0.217 114 A C 2.366 179.953 177.584 0.005 0.000 1.181 114 A CA 1.824 53.868 52.037 0.013 0.000 0.623 114 A CB -0.584 18.424 19.000 0.013 0.000 0.818 114 A HN 0.509 nan 8.150 nan 0.000 0.443 115 E N 0.095 120.296 120.200 0.001 0.000 2.051 115 E HA -0.159 4.189 4.350 -0.005 0.000 0.192 115 E C 2.025 178.616 176.600 -0.016 0.000 0.991 115 E CA 1.979 58.375 56.400 -0.006 0.000 0.799 115 E CB -0.249 29.447 29.700 -0.006 0.000 0.748 115 E HN 0.532 nan 8.360 nan 0.000 0.449 116 V N -0.898 119.006 119.914 -0.017 0.000 2.358 116 V HA -0.189 3.928 4.120 -0.005 0.000 0.246 116 V C 2.381 178.458 176.094 -0.028 0.000 1.047 116 V CA 2.068 64.349 62.300 -0.032 0.000 1.035 116 V CB -0.927 30.876 31.823 -0.033 0.000 0.658 116 V HN 0.251 nan 8.190 nan 0.000 0.452 117 S N 0.139 115.833 115.700 -0.011 0.000 2.359 117 S HA -0.362 4.105 4.470 -0.005 0.000 0.224 117 S C 2.193 176.775 174.600 -0.030 0.000 1.035 117 S CA 2.371 60.564 58.200 -0.012 0.000 1.018 117 S CB -0.503 62.703 63.200 0.011 0.000 0.876 117 S HN 0.772 nan 8.310 nan 0.000 0.448 118 Q N 0.928 120.715 119.800 -0.021 0.000 2.084 118 Q HA 0.081 4.418 4.340 -0.005 0.000 0.202 118 Q C 2.042 178.022 176.000 -0.033 0.000 0.978 118 Q CA 2.070 57.859 55.803 -0.024 0.000 0.844 118 Q CB -0.796 27.934 28.738 -0.013 0.000 0.898 118 Q HN 0.603 nan 8.270 nan 0.000 0.426 119 A N -0.428 122.372 122.820 -0.034 0.000 1.968 119 A HA 0.182 4.499 4.320 -0.005 0.000 0.217 119 A C 2.061 179.617 177.584 -0.047 0.000 1.169 119 A CA 1.378 53.392 52.037 -0.038 0.000 0.638 119 A CB -0.588 18.389 19.000 -0.039 0.000 0.812 119 A HN 0.463 nan 8.150 nan 0.000 0.446 120 A N -1.392 121.396 122.820 -0.054 0.000 2.195 120 A HA 0.329 4.646 4.320 -0.005 0.000 0.210 120 A C 0.767 178.311 177.584 -0.066 0.000 1.165 120 A CA 1.023 53.025 52.037 -0.059 0.000 0.806 120 A CB -0.196 18.767 19.000 -0.062 0.000 0.847 120 A HN 0.530 nan 8.150 nan 0.000 0.482 121 D N -1.182 119.171 120.400 -0.078 0.000 2.699 121 D HA -0.129 4.508 4.640 -0.005 0.000 0.239 121 D C -0.776 175.426 176.300 -0.163 0.000 1.136 121 D CA 0.906 54.837 54.000 -0.115 0.000 0.668 121 D CB -1.519 39.228 40.800 -0.090 0.000 1.060 121 D HN 0.198 nan 8.370 nan 0.000 0.429 122 V N 2.270 122.097 119.914 -0.146 0.000 2.588 122 V HA 0.329 4.446 4.120 -0.005 0.000 0.304 122 V C 0.425 176.443 176.094 -0.126 0.000 1.042 122 V CA -0.964 61.254 62.300 -0.137 0.000 0.877 122 V CB 1.889 33.693 31.823 -0.031 0.000 0.996 122 V HN 0.229 nan 8.190 nan 0.000 0.425 123 H N 4.756 123.844 119.070 0.030 0.000 2.815 123 H HA 0.429 4.982 4.556 -0.005 0.000 0.350 123 H C -0.431 174.916 175.328 0.031 0.000 1.080 123 H CA 0.425 56.488 56.048 0.026 0.000 1.433 123 H CB 1.077 30.854 29.762 0.026 0.000 1.432 123 H HN 0.430 nan 8.280 nan 0.000 0.592 124 I N 2.873 123.531 120.570 0.147 0.000 2.499 124 I HA 0.117 4.284 4.170 -0.005 0.000 0.288 124 I C -0.272 175.879 176.117 0.057 0.000 1.048 124 I CA -0.833 60.520 61.300 0.088 0.000 1.062 124 I CB 2.154 40.190 38.000 0.061 0.000 1.238 124 I HN 0.125 nan 8.210 nan 0.000 0.426 125 V N 5.405 125.339 119.914 0.033 0.000 2.432 125 V HA 0.570 4.687 4.120 -0.005 0.000 0.275 125 V C 0.637 176.718 176.094 -0.022 0.000 1.043 125 V CA -0.376 61.922 62.300 -0.004 0.000 0.925 125 V CB 1.344 33.156 31.823 -0.019 0.000 0.985 125 V HN 0.847 nan 8.190 nan 0.000 0.466 126 A N 4.262 127.065 122.820 -0.029 0.000 2.264 126 A HA 0.930 5.247 4.320 -0.005 0.000 0.304 126 A C 0.161 177.709 177.584 -0.060 0.000 1.100 126 A CA -0.118 51.898 52.037 -0.035 0.000 0.839 126 A CB 1.083 20.073 19.000 -0.016 0.000 1.121 126 A HN 1.244 nan 8.150 nan 0.000 0.496 127 A N -0.077 122.706 122.820 -0.062 0.000 2.356 127 A HA 0.765 5.082 4.320 -0.005 0.000 0.323 127 A C 0.159 177.697 177.584 -0.076 0.000 1.119 127 A CA -0.011 51.973 52.037 -0.088 0.000 0.790 127 A CB 1.275 20.213 19.000 -0.103 0.000 1.273 127 A HN 1.072 nan 8.150 nan 0.000 0.452 128 T N -0.615 113.858 114.554 -0.136 0.000 2.864 128 T HA 0.776 5.123 4.350 -0.005 0.000 0.276 128 T C 0.543 175.068 174.700 -0.292 0.000 1.006 128 T CA 0.977 62.973 62.100 -0.174 0.000 0.970 128 T CB 0.819 69.550 68.868 -0.229 0.000 1.420 128 T HN 2.646 nan 8.240 nan 0.000 0.601 129 G N -0.349 108.107 108.800 -0.572 0.000 2.526 129 G HA2 0.068 4.025 3.960 -0.005 0.000 0.250 129 G HA3 0.068 4.025 3.960 -0.005 0.000 0.250 129 G C -1.752 173.147 174.900 -0.001 0.000 1.289 129 G CA -0.360 44.252 45.100 -0.812 0.000 0.947 129 G HN 0.873 nan 8.290 nan 0.000 0.517 130 L N -1.284 120.016 121.223 0.129 0.000 2.455 130 L HA 0.640 4.977 4.340 -0.005 0.000 0.264 130 L C 0.049 177.081 176.870 0.269 0.000 0.968 130 L CA -0.746 54.301 54.840 0.346 0.000 0.827 130 L CB 2.225 44.578 42.059 0.491 0.000 1.317 130 L HN 0.856 nan 8.230 nan 0.000 0.407 131 W N 1.951 123.282 121.300 0.051 0.000 2.090 131 W HA 0.376 5.035 4.660 -0.002 0.000 0.609 131 W C 0.782 177.246 176.519 -0.093 0.000 1.671 131 W CA 0.030 57.290 57.345 -0.142 0.000 1.756 131 W CB 0.091 29.499 29.460 -0.088 0.000 2.998 131 W HN 0.313 nan 8.180 nan 0.000 0.761 132 F N 0.392 119.975 119.950 -0.611 0.000 2.780 132 F HA 0.012 4.537 4.527 -0.003 0.000 0.299 132 F C 1.156 176.759 175.800 -0.328 0.000 1.146 132 F CA 0.577 58.192 58.000 -0.641 0.000 1.428 132 F CB 0.079 38.385 39.000 -1.157 0.000 1.115 132 F HN 0.035 nan 8.300 nan 0.000 0.583 133 D N 0.433 120.874 120.400 0.067 0.000 3.008 133 D HA 0.145 4.782 4.640 -0.005 0.000 0.312 133 D C -2.534 173.887 176.300 0.201 0.000 1.361 133 D CA -2.205 51.878 54.000 0.139 0.000 0.858 133 D CB 0.143 41.085 40.800 0.237 0.000 1.098 133 D HN -0.055 nan 8.370 nan 0.000 0.482 134 P HA 0.207 nan 4.420 nan 0.000 0.271 134 P C -2.572 174.783 177.300 0.092 0.000 1.216 134 P CA -1.103 62.124 63.100 0.211 0.000 0.771 134 P CB 0.928 32.756 31.700 0.214 0.000 0.864 135 P HA 0.179 nan 4.420 nan 0.000 0.277 135 P C 1.319 178.610 177.300 -0.015 0.000 1.271 135 P CA -0.438 62.705 63.100 0.073 0.000 0.795 135 P CB 1.108 32.895 31.700 0.146 0.000 1.101 136 L N 0.112 121.316 121.223 -0.031 0.000 2.081 136 L HA -0.216 4.121 4.340 -0.005 0.000 0.212 136 L C 2.528 179.349 176.870 -0.082 0.000 1.080 136 L CA 1.889 56.684 54.840 -0.075 0.000 0.754 136 L CB -0.980 41.051 42.059 -0.047 0.000 0.893 136 L HN 0.386 nan 8.230 nan 0.000 0.433 137 S N -1.052 114.622 115.700 -0.043 0.000 2.442 137 S HA -0.089 4.378 4.470 -0.005 0.000 0.236 137 S C 1.903 176.441 174.600 -0.103 0.000 1.007 137 S CA 1.005 59.167 58.200 -0.064 0.000 0.965 137 S CB -0.027 63.144 63.200 -0.048 0.000 0.773 137 S HN 0.290 nan 8.310 nan 0.000 0.504 138 M N 0.839 120.386 119.600 -0.089 0.000 2.325 138 M HA 0.159 4.637 4.480 -0.005 0.000 0.265 138 M C 1.954 178.173 176.300 -0.135 0.000 1.094 138 M CA 1.015 56.279 55.300 -0.060 0.000 1.161 138 M CB -0.997 31.641 32.600 0.063 0.000 1.358 138 M HN 0.198 nan 8.290 nan 0.000 0.446 139 R N -0.183 120.055 120.500 -0.437 0.000 2.152 139 R HA -0.048 4.289 4.340 -0.005 0.000 0.232 139 R C 1.703 177.769 176.300 -0.389 0.000 1.117 139 R CA 0.903 56.452 56.100 -0.918 0.000 0.981 139 R CB -0.171 29.733 30.300 -0.660 0.000 0.870 139 R HN 0.306 nan 8.270 nan 0.000 0.451 140 M N 0.450 119.953 119.600 -0.162 0.000 2.618 140 M HA 0.046 4.523 4.480 -0.005 0.000 0.240 140 M C 0.221 176.532 176.300 0.018 0.000 1.123 140 M CA 0.622 55.889 55.300 -0.055 0.000 1.060 140 M CB -0.107 32.461 32.600 -0.053 0.000 1.535 140 M HN -0.089 nan 8.290 nan 0.000 0.507 141 R N 1.097 121.645 120.500 0.080 0.000 2.500 141 R HA 0.332 4.669 4.340 -0.005 0.000 0.275 141 R C 0.624 176.995 176.300 0.118 0.000 1.051 141 R CA -0.084 56.065 56.100 0.081 0.000 1.088 141 R CB 0.631 30.960 30.300 0.047 0.000 1.063 141 R HN 0.223 nan 8.270 nan 0.000 0.511 142 S N -0.253 115.473 115.700 0.044 0.000 2.624 142 S HA 0.036 4.503 4.470 -0.005 0.000 0.263 142 S C 1.331 175.924 174.600 -0.012 0.000 1.287 142 S CA -0.652 57.563 58.200 0.025 0.000 0.990 142 S CB 1.186 64.390 63.200 0.006 0.000 0.950 142 S HN 0.415 nan 8.310 nan 0.000 0.561 143 V N 1.298 121.198 119.914 -0.023 0.000 2.332 143 V HA -0.186 3.931 4.120 -0.005 0.000 0.248 143 V C 2.283 178.340 176.094 -0.062 0.000 1.055 143 V CA 2.639 64.908 62.300 -0.051 0.000 1.038 143 V CB -1.191 30.615 31.823 -0.027 0.000 0.651 143 V HN 0.959 nan 8.190 nan 0.000 0.450 144 E N 0.040 120.217 120.200 -0.039 0.000 2.072 144 E HA -0.195 4.152 4.350 -0.005 0.000 0.191 144 E C 2.166 178.731 176.600 -0.058 0.000 0.985 144 E CA 1.703 58.080 56.400 -0.038 0.000 0.801 144 E CB -0.219 29.468 29.700 -0.021 0.000 0.750 144 E HN 0.737 nan 8.360 nan 0.000 0.452 145 E N 0.286 120.451 120.200 -0.058 0.000 2.047 145 E HA -0.133 4.214 4.350 -0.005 0.000 0.191 145 E C 2.079 178.608 176.600 -0.118 0.000 0.987 145 E CA 0.770 57.130 56.400 -0.065 0.000 0.799 145 E CB -0.108 29.562 29.700 -0.050 0.000 0.752 145 E HN 0.208 nan 8.360 nan 0.000 0.449 146 L N 0.726 121.835 121.223 -0.191 0.000 2.083 146 L HA -0.185 4.152 4.340 -0.005 0.000 0.209 146 L C 2.561 179.038 176.870 -0.656 0.000 1.083 146 L CA 1.201 55.772 54.840 -0.448 0.000 0.752 146 L CB -0.685 41.096 42.059 -0.464 0.000 0.899 146 L HN 0.193 nan 8.230 nan 0.000 0.433 147 T N -1.185 113.170 114.554 -0.331 0.000 2.684 147 T HA -0.217 4.130 4.350 -0.005 0.000 0.267 147 T C 1.934 176.572 174.700 -0.104 0.000 1.036 147 T CA 1.129 63.127 62.100 -0.170 0.000 1.148 147 T CB -0.162 68.675 68.868 -0.052 0.000 0.863 147 T HN 0.266 nan 8.240 nan 0.000 0.436 148 Q N 0.142 119.895 119.800 -0.078 0.000 2.096 148 Q HA -0.032 4.305 4.340 -0.005 0.000 0.204 148 Q C 2.055 178.062 176.000 0.012 0.000 0.982 148 Q CA 1.197 56.986 55.803 -0.023 0.000 0.850 148 Q CB -0.736 27.993 28.738 -0.014 0.000 0.901 148 Q HN 0.568 nan 8.270 nan 0.000 0.422 149 F N 0.729 120.576 119.950 -0.170 0.000 2.102 149 F HA -0.212 4.312 4.527 -0.005 0.000 0.298 149 F C 1.782 177.628 175.800 0.076 0.000 1.105 149 F CA 1.048 58.984 58.000 -0.107 0.000 1.239 149 F CB -0.376 38.509 39.000 -0.191 0.000 0.991 149 F HN -0.057 nan 8.300 nan 0.000 0.474 150 F N 0.563 120.414 119.950 -0.164 0.000 2.134 150 F HA -0.163 4.361 4.527 -0.006 0.000 0.299 150 F C 2.398 178.078 175.800 -0.199 0.000 1.097 150 F CA 0.975 58.827 58.000 -0.245 0.000 1.264 150 F CB -1.664 37.291 39.000 -0.074 0.000 1.001 150 F HN 0.008 nan 8.300 nan 0.000 0.479 151 L N -0.420 120.844 121.223 0.068 0.000 2.046 151 L HA -0.213 4.124 4.340 -0.005 0.000 0.208 151 L C 2.747 179.612 176.870 -0.010 0.000 1.077 151 L CA 1.344 56.196 54.840 0.020 0.000 0.747 151 L CB -0.618 41.452 42.059 0.018 0.000 0.896 151 L HN 0.071 nan 8.230 nan 0.000 0.432 152 R N 0.643 121.121 120.500 -0.036 0.000 2.096 152 R HA -0.212 4.125 4.340 -0.005 0.000 0.240 152 R C 2.023 178.318 176.300 -0.008 0.000 1.139 152 R CA 1.946 58.038 56.100 -0.015 0.000 0.952 152 R CB -0.191 30.090 30.300 -0.032 0.000 0.854 152 R HN 0.457 nan 8.270 nan 0.000 0.436 153 E N -0.123 119.993 120.200 -0.140 0.000 2.204 153 E HA -0.145 4.202 4.350 -0.005 0.000 0.194 153 E C 2.042 178.601 176.600 -0.068 0.000 0.989 153 E CA 1.138 57.461 56.400 -0.129 0.000 0.824 153 E CB 0.010 29.546 29.700 -0.273 0.000 0.756 153 E HN 0.478 nan 8.360 nan 0.000 0.477 154 I N 0.577 121.112 120.570 -0.058 0.000 2.339 154 I HA -0.202 3.965 4.170 -0.005 0.000 0.245 154 I C 2.296 178.398 176.117 -0.025 0.000 1.096 154 I CA 0.983 62.254 61.300 -0.047 0.000 1.408 154 I CB 0.016 37.988 38.000 -0.047 0.000 1.092 154 I HN -0.006 nan 8.210 nan 0.000 0.423 155 Q N -1.133 118.669 119.800 0.004 0.000 2.349 155 Q HA -0.057 4.280 4.340 -0.005 0.000 0.209 155 Q C 1.979 178.010 176.000 0.053 0.000 0.920 155 Q CA 0.623 56.438 55.803 0.020 0.000 0.901 155 Q CB 0.300 29.055 28.738 0.028 0.000 1.021 155 Q HN 0.547 nan 8.270 nan 0.000 0.519 156 H N -0.656 118.399 119.070 -0.025 0.000 2.393 156 H HA 0.268 4.821 4.556 -0.005 0.000 0.301 156 H C 0.258 175.579 175.328 -0.011 0.000 1.019 156 H CA 1.465 57.505 56.048 -0.014 0.000 1.311 156 H CB 1.376 31.134 29.762 -0.007 0.000 1.475 156 H HN 0.192 nan 8.280 nan 0.000 0.572 157 G N 0.633 109.431 108.800 -0.004 0.000 2.333 157 G HA2 0.091 4.048 3.960 -0.005 0.000 0.330 157 G HA3 0.091 4.048 3.960 -0.005 0.000 0.330 157 G C -1.408 173.531 174.900 0.065 0.000 1.465 157 G CA -0.381 44.688 45.100 -0.052 0.000 0.996 157 G HN 0.207 nan 8.290 nan 0.000 0.655 158 I N 1.983 122.576 120.570 0.038 0.000 2.371 158 I HA 0.339 4.506 4.170 -0.005 0.000 0.290 158 I C 1.112 177.297 176.117 0.114 0.000 1.028 158 I CA 0.189 61.535 61.300 0.078 0.000 1.345 158 I CB 0.899 38.937 38.000 0.063 0.000 1.407 158 I HN 0.965 nan 8.210 nan 0.000 0.501 159 E N 3.577 123.875 120.200 0.164 0.000 3.333 159 E HA -0.325 4.022 4.350 -0.005 0.000 0.342 159 E C 0.025 176.715 176.600 0.151 0.000 1.501 159 E CA 1.718 58.217 56.400 0.165 0.000 1.770 159 E CB -0.509 29.281 29.700 0.151 0.000 1.817 159 E HN 0.933 nan 8.360 nan 0.000 0.485 160 D N 0.255 120.724 120.400 0.114 0.000 2.463 160 D HA 0.047 4.684 4.640 -0.005 0.000 0.224 160 D C 1.002 177.331 176.300 0.048 0.000 1.174 160 D CA 0.912 54.969 54.000 0.096 0.000 0.829 160 D CB -0.127 40.724 40.800 0.085 0.000 0.993 160 D HN 0.422 nan 8.370 nan 0.000 0.497 161 T N -4.493 110.082 114.554 0.034 0.000 3.051 161 T HA 0.305 4.652 4.350 -0.005 0.000 0.255 161 T C 1.867 176.551 174.700 -0.027 0.000 1.085 161 T CA 0.680 62.786 62.100 0.011 0.000 1.109 161 T CB -0.090 68.791 68.868 0.022 0.000 0.921 161 T HN 0.317 nan 8.240 nan 0.000 0.488 162 G N 1.534 110.291 108.800 -0.072 0.000 2.184 162 G HA2 -0.230 3.727 3.960 -0.005 0.000 0.264 162 G HA3 -0.230 3.727 3.960 -0.005 0.000 0.264 162 G C 0.080 174.933 174.900 -0.079 0.000 0.975 162 G CA 0.190 45.218 45.100 -0.120 0.000 0.642 162 G HN 0.668 nan 8.290 nan 0.000 0.536 163 I N 1.438 121.983 120.570 -0.042 0.000 2.471 163 I HA 0.309 4.476 4.170 -0.005 0.000 0.286 163 I C 0.988 177.086 176.117 -0.031 0.000 1.079 163 I CA -0.224 61.060 61.300 -0.027 0.000 1.398 163 I CB 0.643 38.639 38.000 -0.005 0.000 1.403 163 I HN 0.058 nan 8.210 nan 0.000 0.530 164 R N 5.083 125.560 120.500 -0.038 0.000 2.407 164 R HA 0.640 4.977 4.340 -0.005 0.000 0.303 164 R C -0.257 176.016 176.300 -0.046 0.000 0.981 164 R CA -0.768 55.306 56.100 -0.043 0.000 0.905 164 R CB 1.628 31.899 30.300 -0.048 0.000 1.099 164 R HN 0.717 nan 8.270 nan 0.000 0.459 165 A N 1.340 124.127 122.820 -0.055 0.000 2.462 165 A HA 0.321 4.638 4.320 -0.005 0.000 0.243 165 A C 1.026 178.560 177.584 -0.083 0.000 1.076 165 A CA 0.151 52.146 52.037 -0.070 0.000 0.773 165 A CB 0.328 19.274 19.000 -0.090 0.000 1.010 165 A HN 0.950 nan 8.150 nan 0.000 0.493 166 G N 0.602 109.347 108.800 -0.092 0.000 3.377 166 G HA2 0.459 4.416 3.960 -0.005 0.000 0.257 166 G HA3 0.459 4.416 3.960 -0.005 0.000 0.257 166 G C -0.027 174.781 174.900 -0.154 0.000 1.038 166 G CA 0.276 45.309 45.100 -0.112 0.000 0.809 166 G HN 0.716 nan 8.290 nan 0.000 0.526 167 I N -0.264 120.214 120.570 -0.153 0.000 2.984 167 I HA 0.536 4.703 4.170 -0.005 0.000 0.303 167 I C -1.401 174.608 176.117 -0.180 0.000 1.381 167 I CA -1.150 60.039 61.300 -0.186 0.000 0.988 167 I CB 2.482 40.387 38.000 -0.159 0.000 1.307 167 I HN -0.112 nan 8.210 nan 0.000 0.460 171 A N 1.148 123.927 122.820 -0.067 0.000 2.486 171 A HA 1.036 5.354 4.320 -0.005 0.000 0.300 171 A C -0.305 177.197 177.584 -0.138 0.000 1.048 171 A CA -0.070 51.810 52.037 -0.262 0.000 0.696 171 A CB 1.898 20.234 19.000 -1.106 0.000 1.278 171 A HN 2.430 nan 8.150 nan 0.000 0.405 172 T N -1.654 112.973 114.554 0.121 0.000 2.908 172 T HA 0.661 5.008 4.350 -0.005 0.000 0.290 172 T C -0.145 174.915 174.700 0.601 0.000 1.034 172 T CA -0.285 61.995 62.100 0.301 0.000 1.010 172 T CB 1.814 70.769 68.868 0.145 0.000 1.068 172 T HN 1.014 nan 8.240 nan 0.000 0.481 173 T N 1.281 116.102 114.554 0.445 0.000 3.326 173 T HA 0.591 4.938 4.350 -0.005 0.000 0.274 173 T C 0.892 175.609 174.700 0.029 0.000 1.608 173 T CA 0.811 62.966 62.100 0.091 0.000 1.433 173 T CB -1.413 67.228 68.868 -0.379 0.000 1.034 173 T HN 1.626 nan 8.240 nan 0.000 0.694 174 G N 2.555 111.400 108.800 0.074 0.000 2.513 174 G HA2 -0.167 3.790 3.960 -0.005 0.000 0.227 174 G HA3 -0.167 3.790 3.960 -0.005 0.000 0.227 174 G C -0.373 174.542 174.900 0.025 0.000 1.176 174 G CA -0.316 44.797 45.100 0.022 0.000 0.967 174 G HN 0.736 nan 8.290 nan 0.000 0.587 175 K N 1.477 121.880 120.400 0.005 0.000 2.451 175 K HA 0.534 4.851 4.320 -0.005 0.000 0.280 175 K C 0.803 177.415 176.600 0.020 0.000 1.020 175 K CA 0.318 56.608 56.287 0.004 0.000 1.008 175 K CB 0.354 32.851 32.500 -0.004 0.000 0.917 175 K HN 1.371 nan 8.250 nan 0.000 0.478 176 A N 3.871 126.700 122.820 0.015 0.000 2.520 176 A HA 0.062 4.379 4.320 -0.005 0.000 0.245 176 A C 0.449 178.054 177.584 0.036 0.000 1.072 176 A CA 0.143 52.196 52.037 0.027 0.000 0.761 176 A CB -0.223 18.771 19.000 -0.009 0.000 1.004 176 A HN 0.887 nan 8.150 nan 0.000 0.499 177 T N 1.359 115.953 114.554 0.066 0.000 2.802 177 T HA 0.287 4.634 4.350 -0.005 0.000 0.305 177 T C -1.664 173.083 174.700 0.080 0.000 1.053 177 T CA -0.799 61.349 62.100 0.079 0.000 1.058 177 T CB 0.278 69.218 68.868 0.121 0.000 0.988 177 T HN 0.377 nan 8.240 nan 0.000 0.539 178 P HA -0.061 nan 4.420 nan 0.000 0.216 178 P C 1.230 178.596 177.300 0.111 0.000 1.153 178 P CA 0.748 63.897 63.100 0.080 0.000 0.858 178 P CB -0.145 31.606 31.700 0.084 0.000 0.789 179 F N 0.608 120.575 119.950 0.029 0.000 2.134 179 F HA -0.178 4.346 4.527 -0.006 0.000 0.299 179 F C 2.203 178.037 175.800 0.058 0.000 1.097 179 F CA 1.624 59.648 58.000 0.040 0.000 1.264 179 F CB -0.895 38.130 39.000 0.042 0.000 1.001 179 F HN -0.118 nan 8.300 nan 0.000 0.479 180 Q N -0.134 119.679 119.800 0.022 0.000 2.135 180 Q HA -0.265 4.072 4.340 -0.005 0.000 0.204 180 Q C 2.220 178.155 176.000 -0.108 0.000 0.981 180 Q CA 1.906 57.674 55.803 -0.059 0.000 0.856 180 Q CB -0.358 28.420 28.738 0.068 0.000 0.902 180 Q HN 0.599 nan 8.270 nan 0.000 0.425 181 E N 0.646 120.803 120.200 -0.071 0.000 2.077 181 E HA -0.191 4.157 4.350 -0.005 0.000 0.193 181 E C 1.883 178.429 176.600 -0.090 0.000 0.989 181 E CA 0.711 57.068 56.400 -0.072 0.000 0.800 181 E CB 0.003 29.680 29.700 -0.039 0.000 0.746 181 E HN 0.325 nan 8.360 nan 0.000 0.452 182 L N 0.215 121.352 121.223 -0.143 0.000 2.042 182 L HA -0.199 4.138 4.340 -0.005 0.000 0.210 182 L C 2.540 179.311 176.870 -0.165 0.000 1.076 182 L CA 0.871 55.614 54.840 -0.162 0.000 0.749 182 L CB -0.566 41.364 42.059 -0.216 0.000 0.893 182 L HN 0.127 nan 8.230 nan 0.000 0.432 183 V N -0.070 119.678 119.914 -0.278 0.000 2.295 183 V HA -0.291 3.826 4.120 -0.005 0.000 0.246 183 V C 2.464 178.640 176.094 0.137 0.000 1.049 183 V CA 1.604 63.870 62.300 -0.056 0.000 1.024 183 V CB -0.412 31.350 31.823 -0.102 0.000 0.648 183 V HN 0.248 nan 8.190 nan 0.000 0.447 184 L N -0.399 120.859 121.223 0.058 0.000 2.046 184 L HA -0.142 4.195 4.340 -0.005 0.000 0.208 184 L C 2.594 179.602 176.870 0.230 0.000 1.077 184 L CA 1.899 56.825 54.840 0.143 0.000 0.747 184 L CB -0.745 41.246 42.059 -0.113 0.000 0.896 184 L HN 0.226 nan 8.230 nan 0.000 0.432 185 R N -1.089 119.480 120.500 0.115 0.000 2.075 185 R HA -0.077 4.260 4.340 -0.005 0.000 0.232 185 R C 2.294 178.682 176.300 0.146 0.000 1.126 185 R CA 1.211 57.384 56.100 0.122 0.000 0.963 185 R CB -0.598 29.733 30.300 0.051 0.000 0.858 185 R HN 0.374 nan 8.270 nan 0.000 0.435 186 A N 1.389 124.294 122.820 0.142 0.000 1.933 186 A HA -0.095 4.222 4.320 -0.005 0.000 0.218 186 A C 2.382 180.177 177.584 0.352 0.000 1.175 186 A CA 1.612 53.745 52.037 0.161 0.000 0.628 186 A CB -0.580 18.421 19.000 0.002 0.000 0.814 186 A HN 0.388 nan 8.150 nan 0.000 0.444 187 A N 0.013 123.088 122.820 0.426 0.000 1.883 187 A HA 0.118 4.435 4.320 -0.005 0.000 0.217 187 A C 2.530 180.200 177.584 0.145 0.000 1.186 187 A CA 2.241 54.437 52.037 0.264 0.000 0.624 187 A CB -1.104 17.997 19.000 0.169 0.000 0.822 187 A HN 1.086 nan 8.150 nan 0.000 0.444 188 A N -0.190 122.743 122.820 0.188 0.000 1.908 188 A HA -0.196 4.121 4.320 -0.005 0.000 0.218 188 A C 2.253 179.881 177.584 0.075 0.000 1.181 188 A CA 1.690 53.793 52.037 0.111 0.000 0.627 188 A CB -0.481 18.659 19.000 0.233 0.000 0.818 188 A HN 0.575 nan 8.150 nan 0.000 0.445 189 R N -0.587 119.974 120.500 0.101 0.000 2.075 189 R HA -0.033 4.304 4.340 -0.005 0.000 0.232 189 R C 2.482 178.816 176.300 0.058 0.000 1.126 189 R CA 1.177 57.318 56.100 0.068 0.000 0.963 189 R CB -0.471 29.866 30.300 0.063 0.000 0.858 189 R HN 0.506 nan 8.270 nan 0.000 0.435 190 A N 0.400 123.277 122.820 0.095 0.000 1.933 190 A HA -0.185 4.132 4.320 -0.005 0.000 0.218 190 A C 2.195 179.788 177.584 0.016 0.000 1.175 190 A CA 1.817 53.902 52.037 0.080 0.000 0.628 190 A CB -0.607 18.495 19.000 0.170 0.000 0.814 190 A HN 0.310 nan 8.150 nan 0.000 0.444 191 S N -0.434 115.260 115.700 -0.009 0.000 2.356 191 S HA -0.106 4.361 4.470 -0.005 0.000 0.223 191 S C 1.949 176.519 174.600 -0.051 0.000 1.032 191 S CA 1.453 59.615 58.200 -0.063 0.000 1.005 191 S CB -0.494 62.640 63.200 -0.110 0.000 0.867 191 S HN 0.489 nan 8.310 nan 0.000 0.449 192 L N 1.002 122.209 121.223 -0.026 0.000 2.079 192 L HA -0.092 4.245 4.340 -0.005 0.000 0.210 192 L C 2.868 179.727 176.870 -0.018 0.000 1.081 192 L CA 1.313 56.141 54.840 -0.021 0.000 0.752 192 L CB -0.590 41.468 42.059 -0.002 0.000 0.896 192 L HN 0.435 nan 8.230 nan 0.000 0.433 193 A N -0.728 122.086 122.820 -0.010 0.000 2.066 193 A HA -0.133 4.184 4.320 -0.005 0.000 0.218 193 A C 2.205 179.778 177.584 -0.019 0.000 1.157 193 A CA 1.936 53.968 52.037 -0.009 0.000 0.670 193 A CB -0.474 18.527 19.000 0.002 0.000 0.804 193 A HN 0.524 nan 8.150 nan 0.000 0.453 194 T N -6.879 107.657 114.554 -0.031 0.000 2.954 194 T HA 0.432 4.779 4.350 -0.005 0.000 0.252 194 T C 1.469 176.132 174.700 -0.061 0.000 0.983 194 T CA 1.063 63.138 62.100 -0.042 0.000 0.941 194 T CB 0.357 69.198 68.868 -0.045 0.000 1.141 194 T HN 1.632 nan 8.240 nan 0.000 0.500 195 G N 1.297 110.055 108.800 -0.071 0.000 2.205 195 G HA2 -0.251 3.706 3.960 -0.005 0.000 0.261 195 G HA3 -0.251 3.706 3.960 -0.005 0.000 0.261 195 G C 0.147 174.968 174.900 -0.133 0.000 0.980 195 G CA 0.051 45.097 45.100 -0.091 0.000 0.632 195 G HN 0.753 nan 8.290 nan 0.000 0.533 196 V N 3.767 123.598 119.914 -0.139 0.000 2.655 196 V HA 0.353 4.470 4.120 -0.005 0.000 0.300 196 V C -0.700 175.242 176.094 -0.254 0.000 1.044 196 V CA -0.551 61.634 62.300 -0.191 0.000 1.095 196 V CB 1.179 32.908 31.823 -0.156 0.000 0.952 196 V HN 0.306 nan 8.190 nan 0.000 0.485 197 P HA 0.237 nan 4.420 nan 0.000 0.274 197 P C -0.924 176.171 177.300 -0.342 0.000 1.246 197 P CA -0.167 62.629 63.100 -0.507 0.000 0.795 197 P CB 1.058 32.009 31.700 -1.248 0.000 1.006 198 V N 0.599 120.377 119.914 -0.227 0.000 2.513 198 V HA 0.531 4.648 4.120 -0.005 0.000 0.299 198 V C 0.477 176.611 176.094 0.065 0.000 1.035 198 V CA -0.169 62.044 62.300 -0.144 0.000 0.889 198 V CB 1.596 33.229 31.823 -0.317 0.000 0.988 198 V HN 0.671 nan 8.190 nan 0.000 0.440 199 T N 2.657 117.264 114.554 0.089 0.000 2.893 199 T HA 0.696 5.043 4.350 -0.005 0.000 0.293 199 T C -0.442 174.337 174.700 0.131 0.000 1.027 199 T CA -0.166 62.037 62.100 0.171 0.000 0.988 199 T CB 1.614 70.609 68.868 0.212 0.000 1.043 199 T HN 1.032 nan 8.240 nan 0.000 0.461 200 T N 1.070 115.704 114.554 0.134 0.000 2.924 200 T HA 0.572 4.919 4.350 -0.005 0.000 0.291 200 T C -0.775 173.968 174.700 0.071 0.000 1.045 200 T CA -0.736 61.448 62.100 0.140 0.000 1.015 200 T CB 1.323 70.301 68.868 0.184 0.000 1.103 200 T HN 0.752 nan 8.240 nan 0.000 0.496 201 H N 1.023 120.112 119.070 0.032 0.000 2.489 201 H HA 0.601 5.153 4.556 -0.005 0.000 0.322 201 H C 0.094 175.511 175.328 0.148 0.000 1.091 201 H CA -0.217 55.870 56.048 0.065 0.000 1.291 201 H CB 1.005 30.901 29.762 0.224 0.000 1.436 201 H HN 0.994 nan 8.280 nan 0.000 0.480 202 T N 1.846 116.373 114.554 -0.046 0.000 2.908 202 T HA 0.494 4.841 4.350 -0.005 0.000 0.290 202 T C -0.104 174.616 174.700 0.034 0.000 1.034 202 T CA -1.111 61.049 62.100 0.100 0.000 1.010 202 T CB 1.560 70.469 68.868 0.068 0.000 1.068 202 T HN 0.544 nan 8.240 nan 0.000 0.481 203 S N 0.654 116.445 115.700 0.153 0.000 2.634 203 S HA 0.552 5.019 4.470 -0.005 0.000 0.261 203 S C 0.668 175.266 174.600 -0.004 0.000 1.271 203 S CA -0.591 57.654 58.200 0.076 0.000 0.985 203 S CB 0.204 63.441 63.200 0.062 0.000 0.968 203 S HN 1.106 nan 8.310 nan 0.000 0.568 204 A N 1.761 124.562 122.820 -0.031 0.000 2.671 204 A HA 0.514 4.831 4.320 -0.005 0.000 0.306 204 A C 0.507 178.043 177.584 -0.079 0.000 1.473 204 A CA -0.206 51.800 52.037 -0.053 0.000 1.155 204 A CB -1.123 17.847 19.000 -0.050 0.000 1.123 204 A HN 1.179 nan 8.150 nan 0.000 0.545 205 S N 3.479 119.100 115.700 -0.132 0.000 4.031 205 S HA -0.109 4.358 4.470 -0.005 0.000 0.685 205 S C -0.463 174.069 174.600 -0.112 0.000 0.953 205 S CA 0.215 58.305 58.200 -0.183 0.000 1.240 205 S CB -0.606 62.473 63.200 -0.203 0.000 1.832 205 S HN 0.816 nan 8.310 nan 0.000 0.446 206 P HA -0.272 nan 4.420 nan 0.000 0.245 206 P C -0.012 177.205 177.300 -0.139 0.000 0.734 206 P CA 2.116 65.156 63.100 -0.101 0.000 1.071 206 P CB -0.477 31.181 31.700 -0.070 0.000 0.739 207 R N 0.244 120.604 120.500 -0.234 0.000 2.248 207 R HA 0.442 4.779 4.340 -0.005 0.000 0.337 207 R C 1.765 177.948 176.300 -0.196 0.000 1.085 207 R CA 0.750 56.613 56.100 -0.395 0.000 0.934 207 R CB -0.621 29.074 30.300 -1.008 0.000 1.034 207 R HN 0.365 nan 8.270 nan 0.000 0.465 208 G N 2.083 110.828 108.800 -0.092 0.000 2.470 208 G HA2 -0.229 3.729 3.960 -0.005 0.000 0.220 208 G HA3 -0.229 3.729 3.960 -0.005 0.000 0.220 208 G C 1.408 176.322 174.900 0.023 0.000 1.121 208 G CA 0.643 45.737 45.100 -0.011 0.000 0.766 208 G HN 0.691 nan 8.290 nan 0.000 0.553 209 G N 0.663 109.527 108.800 0.106 0.000 2.442 209 G HA2 -0.179 3.778 3.960 -0.005 0.000 0.219 209 G HA3 -0.179 3.778 3.960 -0.005 0.000 0.219 209 G C 1.541 176.448 174.900 0.012 0.000 1.141 209 G CA 1.098 46.264 45.100 0.110 0.000 0.763 209 G HN 0.523 nan 8.290 nan 0.000 0.554 210 E N -0.408 119.846 120.200 0.091 0.000 2.077 210 E HA -0.156 4.191 4.350 -0.005 0.000 0.193 210 E C 2.467 179.041 176.600 -0.043 0.000 0.989 210 E CA 1.057 57.469 56.400 0.020 0.000 0.800 210 E CB -0.140 29.602 29.700 0.069 0.000 0.746 210 E HN 0.552 nan 8.360 nan 0.000 0.452 211 Q N 0.445 120.217 119.800 -0.047 0.000 2.119 211 Q HA -0.225 4.113 4.340 -0.005 0.000 0.201 211 Q C 2.068 177.975 176.000 -0.156 0.000 0.972 211 Q CA 1.242 56.999 55.803 -0.076 0.000 0.847 211 Q CB 0.134 28.836 28.738 -0.059 0.000 0.903 211 Q HN 0.362 nan 8.270 nan 0.000 0.433 212 Q N -0.265 119.416 119.800 -0.197 0.000 2.050 212 Q HA -0.166 4.171 4.340 -0.005 0.000 0.202 212 Q C 2.111 177.811 176.000 -0.500 0.000 0.980 212 Q CA 1.442 56.991 55.803 -0.424 0.000 0.840 212 Q CB -0.227 28.338 28.738 -0.288 0.000 0.898 212 Q HN 0.435 nan 8.270 nan 0.000 0.424 213 A N 1.316 124.005 122.820 -0.218 0.000 1.908 213 A HA -0.202 4.115 4.320 -0.005 0.000 0.218 213 A C 2.342 179.966 177.584 0.066 0.000 1.181 213 A CA 1.798 53.808 52.037 -0.045 0.000 0.627 213 A CB -0.964 17.844 19.000 -0.320 0.000 0.818 213 A HN 0.422 nan 8.150 nan 0.000 0.445 214 A N -0.093 122.713 122.820 -0.022 0.000 1.883 214 A HA -0.143 4.174 4.320 -0.005 0.000 0.217 214 A C 2.149 179.733 177.584 -0.001 0.000 1.186 214 A CA 1.703 53.744 52.037 0.008 0.000 0.624 214 A CB -0.670 18.320 19.000 -0.016 0.000 0.822 214 A HN 0.517 nan 8.150 nan 0.000 0.444 215 I N -1.622 118.887 120.570 -0.101 0.000 2.142 215 I HA -0.246 3.921 4.170 -0.005 0.000 0.240 215 I C 2.287 178.413 176.117 0.015 0.000 1.078 215 I CA 1.328 62.564 61.300 -0.107 0.000 1.343 215 I CB -0.464 37.398 38.000 -0.231 0.000 1.046 215 I HN 0.283 nan 8.210 nan 0.000 0.405 216 F N 1.302 121.296 119.950 0.073 0.000 2.091 216 F HA -0.237 4.288 4.527 -0.003 0.000 0.299 216 F C 2.562 178.416 175.800 0.090 0.000 1.103 216 F CA 1.428 59.485 58.000 0.095 0.000 1.228 216 F CB -1.101 37.990 39.000 0.152 0.000 0.984 216 F HN 0.143 nan 8.300 nan 0.000 0.477 217 E N -0.236 120.141 120.200 0.296 0.000 2.106 217 E HA -0.167 4.180 4.350 -0.005 0.000 0.192 217 E C 2.313 178.987 176.600 0.122 0.000 0.984 217 E CA 1.407 57.921 56.400 0.189 0.000 0.806 217 E CB -0.296 29.510 29.700 0.177 0.000 0.750 217 E HN 0.413 nan 8.360 nan 0.000 0.458 218 S N 0.911 116.673 115.700 0.103 0.000 2.442 218 S HA -0.130 4.337 4.470 -0.005 0.000 0.236 218 S C 1.603 176.247 174.600 0.073 0.000 1.007 218 S CA 0.833 59.075 58.200 0.070 0.000 0.965 218 S CB 0.003 63.231 63.200 0.047 0.000 0.773 218 S HN 0.128 nan 8.310 nan 0.000 0.504 219 E N 0.690 120.952 120.200 0.103 0.000 2.479 219 E HA 0.210 4.557 4.350 -0.005 0.000 0.193 219 E C 1.323 177.971 176.600 0.079 0.000 1.049 219 E CA 0.536 56.993 56.400 0.096 0.000 0.870 219 E CB 0.086 29.866 29.700 0.134 0.000 0.944 219 E HN 0.729 nan 8.360 nan 0.000 0.492 220 G N 1.878 110.726 108.800 0.079 0.000 2.136 220 G HA2 -0.274 3.683 3.960 -0.005 0.000 0.242 220 G HA3 -0.274 3.683 3.960 -0.005 0.000 0.242 220 G C 0.017 174.942 174.900 0.042 0.000 0.989 220 G CA 0.344 45.476 45.100 0.053 0.000 0.682 220 G HN 0.235 nan 8.290 nan 0.000 0.522 221 L N 1.718 122.981 121.223 0.067 0.000 2.367 221 L HA 0.704 5.041 4.340 -0.005 0.000 0.275 221 L C 0.940 177.804 176.870 -0.009 0.000 1.129 221 L CA 0.194 55.046 54.840 0.020 0.000 0.839 221 L CB 1.388 43.453 42.059 0.010 0.000 1.133 221 L HN 0.302 nan 8.230 nan 0.000 0.453 222 S N 5.866 121.531 115.700 -0.057 0.000 2.531 222 S HA 0.263 4.730 4.470 -0.005 0.000 0.279 222 S C -1.548 172.944 174.600 -0.180 0.000 1.305 222 S CA -0.939 57.202 58.200 -0.098 0.000 1.058 222 S CB 0.720 63.868 63.200 -0.087 0.000 0.899 222 S HN 0.634 nan 8.310 nan 0.000 0.493 223 P HA -0.127 nan 4.420 nan 0.000 0.217 223 P C 1.393 178.434 177.300 -0.430 0.000 1.148 223 P CA 1.293 63.917 63.100 -0.794 0.000 0.828 223 P CB -0.077 30.894 31.700 -1.216 0.000 0.783 224 S N -1.703 113.861 115.700 -0.227 0.000 2.555 224 S HA -0.012 4.455 4.470 -0.005 0.000 0.230 224 S C 1.638 176.254 174.600 0.026 0.000 0.978 224 S CA 0.420 58.571 58.200 -0.082 0.000 0.934 224 S CB -0.611 62.554 63.200 -0.060 0.000 0.766 224 S HN 0.031 nan 8.310 nan 0.000 0.533 225 R N 0.789 121.274 120.500 -0.026 0.000 2.317 225 R HA 0.365 4.702 4.340 -0.005 0.000 0.208 225 R C -0.488 175.863 176.300 0.085 0.000 0.914 225 R CA 0.091 56.179 56.100 -0.020 0.000 1.060 225 R CB 0.083 30.312 30.300 -0.119 0.000 1.015 225 R HN 0.348 nan 8.270 nan 0.000 0.498 226 V N 0.560 120.581 119.914 0.177 0.000 2.531 226 V HA 0.213 4.330 4.120 -0.005 0.000 0.301 226 V C -0.484 175.769 176.094 0.264 0.000 1.034 226 V CA -1.215 61.206 62.300 0.203 0.000 0.865 226 V CB 2.481 34.393 31.823 0.147 0.000 0.995 226 V HN 0.126 nan 8.190 nan 0.000 0.424 227 C N 7.130 126.552 119.300 0.202 0.000 2.281 227 C HA 0.584 5.041 4.460 -0.005 0.000 0.325 227 C C -0.092 174.927 174.990 0.049 0.000 1.282 227 C CA -0.686 58.307 59.018 -0.042 0.000 1.640 227 C CB -0.501 27.043 27.740 -0.326 0.000 2.288 227 C HN 0.698 nan 8.230 nan 0.000 0.507 228 I N 6.762 127.343 120.570 0.018 0.000 2.308 228 I HA 0.279 4.446 4.170 -0.005 0.000 0.293 228 I C 1.232 177.321 176.117 -0.047 0.000 1.078 228 I CA 0.561 61.861 61.300 -0.001 0.000 1.292 228 I CB -0.013 37.941 38.000 -0.075 0.000 1.423 228 I HN 0.902 nan 8.210 nan 0.000 0.493 229 G N 4.795 113.549 108.800 -0.076 0.000 2.547 229 G HA2 0.262 4.219 3.960 -0.005 0.000 0.291 229 G HA3 0.262 4.219 3.960 -0.005 0.000 0.291 229 G C 0.258 175.021 174.900 -0.229 0.000 1.211 229 G CA -0.230 44.739 45.100 -0.219 0.000 0.950 229 G HN 0.789 nan 8.290 nan 0.000 0.504 230 H N -0.947 118.047 119.070 -0.125 0.000 2.741 230 H HA -0.147 4.406 4.556 -0.005 0.000 0.305 230 H C 1.708 176.999 175.328 -0.062 0.000 1.169 230 H CA 0.590 56.548 56.048 -0.150 0.000 1.144 230 H CB -1.790 27.820 29.762 -0.254 0.000 1.397 230 H HN 0.326 nan 8.280 nan 0.000 0.409 231 S N 0.119 115.856 115.700 0.062 0.000 2.562 231 S HA -0.060 4.407 4.470 -0.005 0.000 0.221 231 S C 1.568 176.221 174.600 0.089 0.000 0.975 231 S CA 0.645 58.903 58.200 0.097 0.000 0.918 231 S CB 0.189 63.406 63.200 0.028 0.000 0.772 231 S HN 0.634 nan 8.310 nan 0.000 0.531 232 D N 0.691 121.129 120.400 0.064 0.000 2.340 232 D HA -0.015 4.622 4.640 -0.005 0.000 0.220 232 D C 0.631 176.960 176.300 0.049 0.000 1.039 232 D CA 0.137 54.173 54.000 0.060 0.000 0.866 232 D CB -0.251 40.587 40.800 0.063 0.000 0.913 232 D HN 0.051 nan 8.370 nan 0.000 0.523 233 D N 0.187 120.609 120.400 0.036 0.000 2.182 233 D HA -0.075 4.563 4.640 -0.005 0.000 0.201 233 D C 0.496 176.804 176.300 0.013 0.000 0.986 233 D CA 1.169 55.171 54.000 0.003 0.000 0.847 233 D CB 0.157 40.948 40.800 -0.014 0.000 0.942 233 D HN 0.218 nan 8.370 nan 0.000 0.467 234 T N -0.855 113.719 114.554 0.033 0.000 2.901 234 T HA 0.178 4.525 4.350 -0.005 0.000 0.293 234 T C -1.163 173.571 174.700 0.057 0.000 1.084 234 T CA -0.815 61.303 62.100 0.030 0.000 1.008 234 T CB 1.453 70.321 68.868 -0.001 0.000 1.170 234 T HN -0.265 nan 8.240 nan 0.000 0.509 235 D N 2.231 122.660 120.400 0.049 0.000 2.706 235 D HA 0.105 4.742 4.640 -0.005 0.000 0.236 235 D C -0.413 175.925 176.300 0.065 0.000 1.231 235 D CA -0.105 53.930 54.000 0.057 0.000 0.828 235 D CB 0.281 41.109 40.800 0.046 0.000 1.015 235 D HN 0.390 nan 8.370 nan 0.000 0.484 236 D N 1.312 121.766 120.400 0.089 0.000 2.470 236 D HA 0.053 4.690 4.640 -0.005 0.000 0.226 236 D C 1.421 177.799 176.300 0.129 0.000 1.196 236 D CA -0.245 53.819 54.000 0.106 0.000 0.979 236 D CB 0.387 41.250 40.800 0.104 0.000 1.059 236 D HN 0.141 nan 8.370 nan 0.000 0.515 237 L N 2.079 123.351 121.223 0.081 0.000 2.201 237 L HA -0.181 4.156 4.340 -0.005 0.000 0.212 237 L C 2.454 179.351 176.870 0.045 0.000 1.105 237 L CA 0.972 55.847 54.840 0.057 0.000 0.775 237 L CB -0.299 41.794 42.059 0.056 0.000 0.913 237 L HN 0.347 nan 8.230 nan 0.000 0.440 238 S N -0.759 114.981 115.700 0.067 0.000 2.368 238 S HA -0.274 4.193 4.470 -0.005 0.000 0.224 238 S C 2.022 176.661 174.600 0.065 0.000 1.029 238 S CA 0.989 59.224 58.200 0.059 0.000 0.988 238 S CB -0.848 62.390 63.200 0.063 0.000 0.838 238 S HN 0.465 nan 8.310 nan 0.000 0.462 239 Y N 2.902 123.186 120.300 -0.027 0.000 2.097 239 Y HA -0.051 4.497 4.550 -0.003 0.000 0.282 239 Y C 2.000 177.861 175.900 -0.064 0.000 1.152 239 Y CA 1.422 59.497 58.100 -0.041 0.000 1.136 239 Y CB -0.665 37.773 38.460 -0.036 0.000 0.975 239 Y HN 0.218 nan 8.280 nan 0.000 0.498 240 L N -0.318 120.761 121.223 -0.240 0.000 2.027 240 L HA -0.197 4.140 4.340 -0.005 0.000 0.206 240 L C 2.615 179.274 176.870 -0.353 0.000 1.074 240 L CA 2.008 56.630 54.840 -0.362 0.000 0.745 240 L CB -1.301 40.666 42.059 -0.154 0.000 0.898 240 L HN 0.389 nan 8.230 nan 0.000 0.433 241 T N -2.958 111.434 114.554 -0.270 0.000 2.915 241 T HA -0.075 4.272 4.350 -0.005 0.000 0.269 241 T C 1.931 176.412 174.700 -0.365 0.000 1.071 241 T CA 0.906 62.747 62.100 -0.432 0.000 1.132 241 T CB -0.790 67.994 68.868 -0.140 0.000 0.878 241 T HN 0.387 nan 8.240 nan 0.000 0.479 242 G N 1.860 110.538 108.800 -0.205 0.000 2.421 242 G HA2 -0.061 3.897 3.960 -0.005 0.000 0.216 242 G HA3 -0.061 3.897 3.960 -0.005 0.000 0.216 242 G C 1.507 176.326 174.900 -0.136 0.000 1.171 242 G CA 0.818 45.845 45.100 -0.121 0.000 0.775 242 G HN 0.516 nan 8.290 nan 0.000 0.543 243 L N 0.691 121.774 121.223 -0.234 0.000 2.017 243 L HA -0.058 4.279 4.340 -0.005 0.000 0.208 243 L C 3.448 180.286 176.870 -0.054 0.000 1.073 243 L CA 1.114 55.867 54.840 -0.145 0.000 0.745 243 L CB -0.497 41.358 42.059 -0.340 0.000 0.894 243 L HN 0.306 nan 8.230 nan 0.000 0.432 244 A N 0.071 122.728 122.820 -0.271 0.000 1.908 244 A HA -0.189 4.128 4.320 -0.005 0.000 0.218 244 A C 2.502 179.948 177.584 -0.230 0.000 1.181 244 A CA 1.774 53.615 52.037 -0.327 0.000 0.627 244 A CB -0.746 17.840 19.000 -0.691 0.000 0.818 244 A HN 0.417 nan 8.150 nan 0.000 0.445 245 A N -0.416 122.244 122.820 -0.266 0.000 2.019 245 A HA -0.131 4.187 4.320 -0.005 0.000 0.219 245 A C 2.141 179.751 177.584 0.043 0.000 1.164 245 A CA 1.461 53.512 52.037 0.024 0.000 0.644 245 A CB -0.378 18.662 19.000 0.066 0.000 0.805 245 A HN 0.553 nan 8.150 nan 0.000 0.449 246 R N -1.758 118.762 120.500 0.033 0.000 2.299 246 R HA 0.200 4.537 4.340 -0.005 0.000 0.197 246 R C 1.341 177.596 176.300 -0.075 0.000 0.971 246 R CA 0.624 56.750 56.100 0.044 0.000 1.030 246 R CB 0.015 30.420 30.300 0.176 0.000 0.932 246 R HN 0.669 nan 8.270 nan 0.000 0.477 247 G N -0.835 107.919 108.800 -0.075 0.000 2.201 247 G HA2 -0.263 3.694 3.960 -0.005 0.000 0.212 247 G HA3 -0.263 3.694 3.960 -0.005 0.000 0.212 247 G C -0.244 174.529 174.900 -0.210 0.000 0.994 247 G CA -0.608 44.404 45.100 -0.146 0.000 0.644 247 G HN 0.193 nan 8.290 nan 0.000 0.508 248 Y N 1.189 121.458 120.300 -0.052 0.000 2.480 248 Y HA 0.464 5.012 4.550 -0.004 0.000 0.338 248 Y C 1.289 177.124 175.900 -0.108 0.000 1.220 248 Y CA -0.490 57.571 58.100 -0.064 0.000 1.430 248 Y CB 0.496 38.914 38.460 -0.071 0.000 1.311 248 Y HN 0.003 nan 8.280 nan 0.000 0.575 249 L N 3.635 124.869 121.223 0.018 0.000 2.371 249 L HA 0.229 4.566 4.340 -0.005 0.000 0.272 249 L C -0.240 176.567 176.870 -0.106 0.000 1.124 249 L CA -0.465 54.302 54.840 -0.122 0.000 0.816 249 L CB 0.802 42.646 42.059 -0.357 0.000 1.129 249 L HN 0.354 nan 8.230 nan 0.000 0.448 250 V N 2.078 121.916 119.914 -0.127 0.000 2.347 250 V HA 0.454 4.571 4.120 -0.005 0.000 0.280 250 V C 0.700 176.724 176.094 -0.117 0.000 1.021 250 V CA -0.689 61.537 62.300 -0.123 0.000 0.847 250 V CB 1.576 33.317 31.823 -0.137 0.000 0.990 250 V HN 0.930 nan 8.190 nan 0.000 0.444 251 G N 5.777 114.513 108.800 -0.107 0.000 2.391 251 G HA2 0.496 4.453 3.960 -0.005 0.000 0.305 251 G HA3 0.496 4.453 3.960 -0.005 0.000 0.305 251 G C -0.312 174.559 174.900 -0.047 0.000 1.072 251 G CA -0.409 44.636 45.100 -0.092 0.000 1.016 251 G HN 0.672 nan 8.290 nan 0.000 0.418 252 L N 3.441 124.648 121.223 -0.028 0.000 2.352 252 L HA 0.269 4.606 4.340 -0.005 0.000 0.272 252 L C 0.002 176.885 176.870 0.022 0.000 1.109 252 L CA -0.581 54.265 54.840 0.010 0.000 0.952 252 L CB 0.743 42.814 42.059 0.021 0.000 1.314 252 L HN 0.676 nan 8.230 nan 0.000 0.427 253 D N -0.293 120.124 120.400 0.030 0.000 2.513 253 D HA 0.045 4.682 4.640 -0.005 0.000 0.222 253 D C 0.848 177.198 176.300 0.084 0.000 1.210 253 D CA -0.305 53.714 54.000 0.032 0.000 0.825 253 D CB 0.427 41.193 40.800 -0.056 0.000 1.037 253 D HN 0.190 nan 8.370 nan 0.000 0.506 254 R N 0.513 121.078 120.500 0.108 0.000 2.748 254 R HA 0.278 4.615 4.340 -0.005 0.000 0.395 254 R C 0.973 177.431 176.300 0.263 0.000 1.128 254 R CA -0.386 55.838 56.100 0.207 0.000 1.042 254 R CB 0.327 30.631 30.300 0.006 0.000 1.392 254 R HN 0.066 nan 8.270 nan 0.000 0.582 255 M N 1.506 121.214 119.600 0.180 0.000 2.108 255 M HA -0.120 4.357 4.480 -0.005 0.000 0.257 255 M C -0.731 175.639 176.300 0.117 0.000 1.071 255 M CA 2.054 57.469 55.300 0.191 0.000 1.093 255 M CB -1.265 31.439 32.600 0.172 0.000 1.345 255 M HN 0.029 nan 8.290 nan 0.000 0.403 256 P HA -0.065 nan 4.420 nan 0.000 0.249 256 P C -0.100 177.028 177.300 -0.287 0.000 1.229 256 P CA 0.626 63.248 63.100 -0.798 0.000 0.788 256 P CB -0.472 30.508 31.700 -1.201 0.000 1.072 257 Y N 0.688 120.990 120.300 0.003 0.000 2.851 257 Y HA 0.222 4.769 4.550 -0.004 0.000 0.369 257 Y C 0.514 176.533 175.900 0.199 0.000 1.226 257 Y CA 0.288 58.383 58.100 -0.008 0.000 1.949 257 Y CB -0.289 38.015 38.460 -0.260 0.000 2.059 257 Y HN -0.111 nan 8.280 nan 0.000 0.420 258 S N 1.004 116.968 115.700 0.439 0.000 2.538 258 S HA 0.915 5.382 4.470 -0.005 0.000 0.288 258 S C -0.720 174.074 174.600 0.324 0.000 1.108 258 S CA -0.760 57.655 58.200 0.357 0.000 0.971 258 S CB 1.787 65.159 63.200 0.286 0.000 1.041 258 S HN 0.422 nan 8.310 nan 0.000 0.483 259 A N 1.765 124.726 122.820 0.236 0.000 2.608 259 A HA 0.828 5.145 4.320 -0.005 0.000 0.292 259 A C -0.858 176.773 177.584 0.078 0.000 1.066 259 A CA -0.670 51.422 52.037 0.090 0.000 0.676 259 A CB 1.439 20.389 19.000 -0.085 0.000 1.277 259 A HN 0.553 nan 8.150 nan 0.000 0.413 260 T N -0.136 114.440 114.554 0.036 0.000 2.908 260 T HA 0.628 4.976 4.350 -0.005 0.000 0.290 260 T C 0.749 175.457 174.700 0.014 0.000 1.034 260 T CA 0.876 62.996 62.100 0.033 0.000 1.010 260 T CB 1.526 70.413 68.868 0.032 0.000 1.068 260 T HN 2.472 nan 8.240 nan 0.000 0.481 261 G N 1.567 110.379 108.800 0.019 0.000 2.212 261 G HA2 -0.164 3.793 3.960 -0.005 0.000 0.255 261 G HA3 -0.164 3.793 3.960 -0.005 0.000 0.255 261 G C 0.233 175.138 174.900 0.008 0.000 1.062 261 G CA -0.275 44.832 45.100 0.012 0.000 0.815 261 G HN 0.551 nan 8.290 nan 0.000 0.497 262 L N -0.431 120.805 121.223 0.021 0.000 2.808 262 L HA 0.372 4.709 4.340 -0.005 0.000 0.246 262 L C 1.964 178.858 176.870 0.039 0.000 1.153 262 L CA 0.809 55.666 54.840 0.028 0.000 0.956 262 L CB 0.553 42.641 42.059 0.049 0.000 1.270 262 L HN 0.280 nan 8.230 nan 0.000 0.528 263 E N -0.128 120.091 120.200 0.033 0.000 2.118 263 E HA -0.112 4.235 4.350 -0.005 0.000 0.195 263 E C 1.966 178.581 176.600 0.025 0.000 0.992 263 E CA 1.186 57.605 56.400 0.032 0.000 0.804 263 E CB -0.367 29.348 29.700 0.025 0.000 0.741 263 E HN 0.356 nan 8.360 nan 0.000 0.458 264 G N 0.314 109.125 108.800 0.019 0.000 3.332 264 G HA2 -0.057 3.900 3.960 -0.005 0.000 0.242 264 G HA3 -0.057 3.900 3.960 -0.005 0.000 0.242 264 G C 0.098 175.007 174.900 0.014 0.000 1.276 264 G CA -0.230 44.878 45.100 0.013 0.000 0.988 264 G HN 0.016 nan 8.290 nan 0.000 0.517 265 N N -0.226 118.489 118.700 0.024 0.000 2.732 265 N HA 0.307 5.044 4.740 -0.005 0.000 0.247 265 N C 0.982 176.522 175.510 0.050 0.000 1.305 265 N CA 0.089 53.157 53.050 0.029 0.000 0.762 265 N CB 0.943 39.448 38.487 0.031 0.000 1.361 265 N HN -0.048 nan 8.380 nan 0.000 0.545 266 A N 1.532 124.374 122.820 0.036 0.000 1.908 266 A HA -0.166 4.151 4.320 -0.005 0.000 0.218 266 A C 2.065 179.699 177.584 0.084 0.000 1.181 266 A CA 2.427 54.492 52.037 0.048 0.000 0.627 266 A CB -0.566 18.447 19.000 0.023 0.000 0.818 266 A HN 0.700 nan 8.150 nan 0.000 0.445 267 S N 0.019 115.757 115.700 0.062 0.000 2.368 267 S HA 0.093 4.560 4.470 -0.005 0.000 0.224 267 S C 2.114 176.885 174.600 0.284 0.000 1.029 267 S CA 1.281 59.546 58.200 0.109 0.000 0.988 267 S CB -0.679 62.442 63.200 -0.133 0.000 0.838 267 S HN 0.894 nan 8.310 nan 0.000 0.462 268 A N 1.875 124.829 122.820 0.224 0.000 1.898 268 A HA 0.219 4.536 4.320 -0.005 0.000 0.216 268 A C 2.291 180.089 177.584 0.357 0.000 1.181 268 A CA 1.147 53.376 52.037 0.320 0.000 0.620 268 A CB -0.880 18.236 19.000 0.193 0.000 0.819 268 A HN 0.520 nan 8.150 nan 0.000 0.442 269 L N -0.700 120.659 121.223 0.226 0.000 2.131 269 L HA -0.209 4.128 4.340 -0.005 0.000 0.210 269 L C 2.890 179.874 176.870 0.189 0.000 1.092 269 L CA 1.196 56.154 54.840 0.197 0.000 0.759 269 L CB -0.405 41.727 42.059 0.121 0.000 0.903 269 L HN 0.474 nan 8.230 nan 0.000 0.435 270 A N -0.844 122.083 122.820 0.178 0.000 2.015 270 A HA -0.168 4.149 4.320 -0.005 0.000 0.219 270 A C 1.948 179.565 177.584 0.055 0.000 1.163 270 A CA 1.185 53.292 52.037 0.117 0.000 0.646 270 A CB -0.223 18.864 19.000 0.145 0.000 0.806 270 A HN 0.351 nan 8.150 nan 0.000 0.448 271 L N -2.283 119.004 121.223 0.107 0.000 2.202 271 L HA 0.305 4.642 4.340 -0.005 0.000 0.205 271 L C -0.112 176.673 176.870 -0.141 0.000 1.083 271 L CA 1.059 55.847 54.840 -0.085 0.000 0.790 271 L CB -0.490 41.549 42.059 -0.033 0.000 0.942 271 L HN 0.300 nan 8.230 nan 0.000 0.452 272 F N -0.843 119.220 119.950 0.188 0.000 2.427 272 F HA 0.389 4.913 4.527 -0.005 0.000 0.346 272 F C 0.894 176.772 175.800 0.130 0.000 1.120 272 F CA -0.590 57.535 58.000 0.208 0.000 1.033 272 F CB 1.369 40.483 39.000 0.190 0.000 1.126 272 F HN -0.295 nan 8.300 nan 0.000 0.462 273 S N 1.431 117.286 115.700 0.258 0.000 2.585 273 S HA 0.126 4.593 4.470 -0.005 0.000 0.273 273 S C 1.175 175.876 174.600 0.168 0.000 1.339 273 S CA -0.404 57.895 58.200 0.166 0.000 1.028 273 S CB 0.955 64.229 63.200 0.123 0.000 0.906 273 S HN 0.737 nan 8.310 nan 0.000 0.528 274 T N 3.344 117.966 114.554 0.113 0.000 2.942 274 T HA 0.052 4.399 4.350 -0.005 0.000 0.265 274 T C 0.785 175.529 174.700 0.073 0.000 1.062 274 T CA 0.624 62.777 62.100 0.088 0.000 1.139 274 T CB -0.185 68.720 68.868 0.062 0.000 0.883 274 T HN 0.563 nan 8.240 nan 0.000 0.468 275 R N 3.177 123.718 120.500 0.068 0.000 2.494 275 R HA 0.079 4.416 4.340 -0.005 0.000 0.291 275 R C 0.708 177.044 176.300 0.059 0.000 0.953 275 R CA -0.144 55.987 56.100 0.051 0.000 1.098 275 R CB 0.156 30.490 30.300 0.057 0.000 0.911 275 R HN 0.425 nan 8.270 nan 0.000 0.407 276 S N 4.265 119.965 115.700 -0.000 0.000 2.576 276 S HA -0.030 4.437 4.470 -0.005 0.000 0.272 276 S C 1.484 176.070 174.600 -0.023 0.000 1.352 276 S CA -0.636 57.533 58.200 -0.052 0.000 1.021 276 S CB 0.481 63.558 63.200 -0.206 0.000 0.887 276 S HN 0.870 nan 8.310 nan 0.000 0.542 277 W N 1.509 122.829 121.300 0.034 0.000 2.392 277 W HA -0.164 4.493 4.660 -0.005 0.000 0.279 277 W C 1.093 177.568 176.519 -0.072 0.000 1.225 277 W CA 0.953 58.333 57.345 0.058 0.000 1.233 277 W CB -1.195 28.405 29.460 0.233 0.000 1.122 277 W HN 0.661 nan 8.180 nan 0.000 0.561 278 Q N 1.285 120.528 119.800 -0.927 0.000 2.135 278 Q HA -0.140 4.197 4.340 -0.005 0.000 0.204 278 Q C 2.342 178.120 176.000 -0.370 0.000 0.981 278 Q CA 3.434 58.569 55.803 -1.113 0.000 0.856 278 Q CB -0.945 27.089 28.738 -1.173 0.000 0.902 278 Q HN 0.177 nan 8.270 nan 0.000 0.425 279 T N 0.173 114.618 114.554 -0.182 0.000 2.708 279 T HA -0.138 4.209 4.350 -0.005 0.000 0.266 279 T C 1.668 176.392 174.700 0.039 0.000 1.037 279 T CA 1.304 63.386 62.100 -0.030 0.000 1.146 279 T CB -0.134 68.727 68.868 -0.012 0.000 0.865 279 T HN 0.241 nan 8.240 nan 0.000 0.435 280 R N 0.853 121.397 120.500 0.072 0.000 2.083 280 R HA -0.019 4.318 4.340 -0.005 0.000 0.237 280 R C 2.814 179.198 176.300 0.140 0.000 1.137 280 R CA 1.389 57.562 56.100 0.120 0.000 0.951 280 R CB -0.506 29.898 30.300 0.174 0.000 0.851 280 R HN 0.363 nan 8.270 nan 0.000 0.434 281 A N 1.134 124.052 122.820 0.162 0.000 1.933 281 A HA -0.120 4.197 4.320 -0.005 0.000 0.218 281 A C 2.152 179.888 177.584 0.253 0.000 1.175 281 A CA 1.111 53.283 52.037 0.225 0.000 0.628 281 A CB -0.529 18.626 19.000 0.258 0.000 0.814 281 A HN 0.202 nan 8.150 nan 0.000 0.444 282 L N -0.662 120.701 121.223 0.233 0.000 2.187 282 L HA -0.167 4.170 4.340 -0.005 0.000 0.213 282 L C 2.472 179.419 176.870 0.129 0.000 1.100 282 L CA 0.672 55.635 54.840 0.205 0.000 0.765 282 L CB -0.422 41.736 42.059 0.165 0.000 0.904 282 L HN 0.412 nan 8.230 nan 0.000 0.437 283 L N -0.375 120.915 121.223 0.111 0.000 2.083 283 L HA -0.240 4.097 4.340 -0.005 0.000 0.209 283 L C 2.458 179.378 176.870 0.082 0.000 1.083 283 L CA 1.350 56.241 54.840 0.086 0.000 0.752 283 L CB -0.203 41.903 42.059 0.077 0.000 0.899 283 L HN 0.246 nan 8.230 nan 0.000 0.433 284 I N -0.212 120.415 120.570 0.096 0.000 2.163 284 I HA -0.373 3.794 4.170 -0.005 0.000 0.243 284 I C 2.629 178.792 176.117 0.076 0.000 1.085 284 I CA 1.490 62.838 61.300 0.081 0.000 1.347 284 I CB -0.378 37.678 38.000 0.094 0.000 1.044 284 I HN 0.231 nan 8.210 nan 0.000 0.408 285 K N 1.244 121.698 120.400 0.090 0.000 2.057 285 K HA -0.188 4.129 4.320 -0.005 0.000 0.207 285 K C 2.244 178.877 176.600 0.055 0.000 1.049 285 K CA 1.438 57.762 56.287 0.063 0.000 0.931 285 K CB -0.133 32.402 32.500 0.058 0.000 0.714 285 K HN 0.303 nan 8.250 nan 0.000 0.440 286 A N 1.280 124.140 122.820 0.066 0.000 1.908 286 A HA -0.169 4.149 4.320 -0.005 0.000 0.218 286 A C 2.105 179.736 177.584 0.079 0.000 1.181 286 A CA 1.492 53.567 52.037 0.064 0.000 0.627 286 A CB -0.645 18.395 19.000 0.065 0.000 0.818 286 A HN 0.327 nan 8.150 nan 0.000 0.445 287 L N -0.795 120.481 121.223 0.089 0.000 2.093 287 L HA -0.128 4.209 4.340 -0.005 0.000 0.208 287 L C 2.466 179.415 176.870 0.131 0.000 1.085 287 L CA 1.013 55.935 54.840 0.136 0.000 0.755 287 L CB -0.451 41.670 42.059 0.105 0.000 0.904 287 L HN 0.372 nan 8.230 nan 0.000 0.435 288 I N -0.056 120.557 120.570 0.072 0.000 2.163 288 I HA -0.311 3.856 4.170 -0.005 0.000 0.243 288 I C 1.919 178.039 176.117 0.005 0.000 1.085 288 I CA 1.278 62.598 61.300 0.033 0.000 1.347 288 I CB -0.375 37.638 38.000 0.020 0.000 1.044 288 I HN 0.253 nan 8.210 nan 0.000 0.408 289 D N 0.616 121.025 120.400 0.015 0.000 2.264 289 D HA -0.112 4.525 4.640 -0.005 0.000 0.208 289 D C 1.978 178.268 176.300 -0.017 0.000 0.966 289 D CA 0.973 54.972 54.000 -0.003 0.000 0.864 289 D CB -0.115 40.690 40.800 0.009 0.000 0.933 289 D HN 0.310 nan 8.370 nan 0.000 0.499 290 R N -0.964 119.536 120.500 -0.000 0.000 2.334 290 R HA 0.278 4.615 4.340 -0.005 0.000 0.216 290 R C 1.073 177.206 176.300 -0.277 0.000 0.905 290 R CA 0.447 56.528 56.100 -0.031 0.000 1.064 290 R CB 0.782 31.158 30.300 0.127 0.000 1.046 290 R HN 0.098 nan 8.270 nan 0.000 0.508 291 G N -0.028 108.613 108.800 -0.266 0.000 2.144 291 G HA2 -0.271 3.686 3.960 -0.005 0.000 0.218 291 G HA3 -0.271 3.686 3.960 -0.005 0.000 0.218 291 G C -0.064 174.560 174.900 -0.460 0.000 0.988 291 G CA -0.423 44.442 45.100 -0.392 0.000 0.659 291 G HN 0.342 nan 8.290 nan 0.000 0.522 292 Y N 1.126 121.416 120.300 -0.016 0.000 2.708 292 Y HA 0.246 4.793 4.550 -0.004 0.000 0.287 292 Y C 2.183 178.067 175.900 -0.027 0.000 1.145 292 Y CA 0.073 58.160 58.100 -0.021 0.000 1.249 292 Y CB 0.149 38.596 38.460 -0.022 0.000 1.152 292 Y HN 0.493 nan 8.280 nan 0.000 0.532 293 K N -0.984 119.450 120.400 0.057 0.000 2.160 293 K HA -0.204 4.113 4.320 -0.005 0.000 0.206 293 K C 0.358 176.969 176.600 0.019 0.000 1.047 293 K CA 2.141 58.445 56.287 0.027 0.000 0.930 293 K CB -0.055 32.443 32.500 -0.004 0.000 0.720 293 K HN 0.113 nan 8.250 nan 0.000 0.450 294 D N 0.343 120.760 120.400 0.028 0.000 2.349 294 D HA -0.005 4.632 4.640 -0.005 0.000 0.224 294 D C 1.014 177.319 176.300 0.008 0.000 1.029 294 D CA 0.427 54.434 54.000 0.011 0.000 0.879 294 D CB 0.281 41.088 40.800 0.012 0.000 0.906 294 D HN 0.179 nan 8.370 nan 0.000 0.528 295 R N 0.070 120.588 120.500 0.029 0.000 2.509 295 R HA 0.320 4.657 4.340 -0.005 0.000 0.300 295 R C 0.150 176.419 176.300 -0.052 0.000 0.985 295 R CA -0.212 55.885 56.100 -0.005 0.000 1.092 295 R CB 0.904 31.219 30.300 0.025 0.000 1.237 295 R HN 0.180 nan 8.270 nan 0.000 0.546 296 I N 1.626 122.166 120.570 -0.050 0.000 2.404 296 I HA 0.353 4.520 4.170 -0.005 0.000 0.293 296 I C -0.275 175.779 176.117 -0.104 0.000 0.992 296 I CA -0.696 60.565 61.300 -0.065 0.000 1.149 296 I CB 1.717 39.701 38.000 -0.026 0.000 1.315 296 I HN -0.272 nan 8.210 nan 0.000 0.446 297 L N 6.613 127.760 121.223 -0.128 0.000 2.362 297 L HA 0.631 4.968 4.340 -0.005 0.000 0.275 297 L C -0.800 176.023 176.870 -0.079 0.000 0.998 297 L CA -0.925 53.835 54.840 -0.134 0.000 0.820 297 L CB 2.191 44.120 42.059 -0.217 0.000 1.270 297 L HN 0.263 nan 8.230 nan 0.000 0.415 298 V N 1.905 121.782 119.914 -0.062 0.000 2.495 298 V HA 0.699 4.816 4.120 -0.005 0.000 0.298 298 V C -0.144 175.942 176.094 -0.014 0.000 1.031 298 V CA -0.177 62.103 62.300 -0.033 0.000 0.871 298 V CB 1.789 33.592 31.823 -0.033 0.000 0.988 298 V HN 0.864 nan 8.190 nan 0.000 0.432 299 S N 1.021 116.715 115.700 -0.010 0.000 2.727 299 S HA 0.539 5.006 4.470 -0.005 0.000 0.278 299 S C -0.130 174.453 174.600 -0.028 0.000 1.186 299 S CA -0.380 57.834 58.200 0.024 0.000 0.836 299 S CB 1.417 64.713 63.200 0.161 0.000 1.186 299 S HN 0.882 nan 8.310 nan 0.000 0.499 300 H N 0.369 119.563 119.070 0.206 0.000 2.681 300 H HA 0.367 4.920 4.556 -0.005 0.000 0.268 300 H C -0.047 175.508 175.328 0.379 0.000 0.967 300 H CA 0.517 56.712 56.048 0.247 0.000 1.233 300 H CB 0.199 30.080 29.762 0.199 0.000 1.445 300 H HN 0.588 nan 8.280 nan 0.000 0.494 301 D N -0.377 120.308 120.400 0.475 0.000 2.772 301 D HA -0.218 4.419 4.640 -0.005 0.000 0.233 301 D C -0.363 176.249 176.300 0.520 0.000 1.143 301 D CA 0.297 54.583 54.000 0.476 0.000 0.700 301 D CB -0.929 40.010 40.800 0.232 0.000 1.076 301 D HN 0.482 nan 8.370 nan 0.000 0.430 302 W N -0.540 120.861 121.300 0.168 0.000 2.030 302 W HA 0.495 5.152 4.660 -0.005 0.000 0.371 302 W C 0.171 176.565 176.519 -0.208 0.000 1.456 302 W CA -0.459 56.843 57.345 -0.071 0.000 1.570 302 W CB 0.536 29.834 29.460 -0.271 0.000 1.249 302 W HN 0.075 nan 8.180 nan 0.000 0.677 303 L N -0.915 119.803 121.223 -0.842 0.000 2.940 303 L HA 0.415 4.752 4.340 -0.005 0.000 0.270 303 L C -0.940 175.369 176.870 -0.936 0.000 1.030 303 L CA -0.801 53.592 54.840 -0.745 0.000 0.928 303 L CB 0.521 42.252 42.059 -0.546 0.000 1.506 303 L HN 0.312 nan 8.230 nan 0.000 0.405 304 F N -0.471 119.436 119.950 -0.071 0.000 2.728 304 F HA 0.767 5.292 4.527 -0.004 0.000 0.314 304 F C 1.082 176.905 175.800 0.038 0.000 1.094 304 F CA -0.138 57.864 58.000 0.002 0.000 1.217 304 F CB 1.209 40.230 39.000 0.036 0.000 1.056 304 F HN 0.799 nan 8.300 nan 0.000 0.577 305 G N -0.535 108.353 108.800 0.147 0.000 2.718 305 G HA2 0.504 4.461 3.960 -0.005 0.000 0.295 305 G HA3 0.504 4.461 3.960 -0.005 0.000 0.295 305 G C -2.087 173.011 174.900 0.330 0.000 1.421 305 G CA -0.377 44.902 45.100 0.298 0.000 0.902 305 G HN -0.178 nan 8.290 nan 0.000 0.501 306 F N 2.379 122.519 119.950 0.315 0.000 3.282 306 F HA 0.334 4.858 4.527 -0.005 0.000 0.398 306 F C 1.017 176.927 175.800 0.184 0.000 1.205 306 F CA -1.489 56.603 58.000 0.153 0.000 1.273 306 F CB 1.172 40.206 39.000 0.057 0.000 2.153 306 F HN 0.472 nan 8.300 nan 0.000 0.680 307 S N -0.254 115.641 115.700 0.325 0.000 2.528 307 S HA -0.025 4.442 4.470 -0.005 0.000 0.219 307 S C 1.391 175.759 174.600 -0.386 0.000 0.985 307 S CA 0.688 58.712 58.200 -0.294 0.000 0.914 307 S CB -0.267 62.348 63.200 -0.974 0.000 0.776 307 S HN 0.440 nan 8.310 nan 0.000 0.526 308 S N -0.214 115.444 115.700 -0.070 0.000 2.710 308 S HA 0.335 4.802 4.470 -0.005 0.000 0.224 308 S C -0.181 174.415 174.600 -0.008 0.000 0.948 308 S CA -0.555 57.633 58.200 -0.019 0.000 0.949 308 S CB -0.628 62.681 63.200 0.182 0.000 0.778 308 S HN 0.591 nan 8.310 nan 0.000 0.498 309 Y N 0.771 120.783 120.300 -0.480 0.000 2.974 309 Y HA 0.557 5.104 4.550 -0.006 0.000 0.310 309 Y C -0.350 175.331 175.900 -0.365 0.000 1.526 309 Y CA -1.895 55.868 58.100 -0.562 0.000 1.087 309 Y CB 0.868 38.605 38.460 -1.206 0.000 1.404 309 Y HN 0.103 nan 8.280 nan 0.000 0.491 310 V N 0.633 120.067 119.914 -0.801 0.000 2.963 310 V HA 0.309 4.426 4.120 -0.005 0.000 0.306 310 V C 0.065 176.016 176.094 -0.239 0.000 1.077 310 V CA -0.479 61.520 62.300 -0.502 0.000 1.124 310 V CB -0.015 31.454 31.823 -0.590 0.000 0.987 310 V HN 0.731 nan 8.190 nan 0.000 0.487 311 T N 4.711 119.188 114.554 -0.127 0.000 2.940 311 T HA 0.131 4.478 4.350 -0.005 0.000 0.309 311 T C 0.934 175.567 174.700 -0.112 0.000 1.056 311 T CA 0.864 62.916 62.100 -0.081 0.000 1.137 311 T CB -0.217 68.605 68.868 -0.076 0.000 0.976 311 T HN 1.051 nan 8.240 nan 0.000 0.547 312 N N -0.059 118.567 118.700 -0.123 0.000 2.828 312 N HA -0.174 4.563 4.740 -0.005 0.000 0.248 312 N C 0.783 176.282 175.510 -0.018 0.000 1.044 312 N CA 0.517 53.519 53.050 -0.080 0.000 0.851 312 N CB -1.317 37.123 38.487 -0.077 0.000 1.136 312 N HN 0.595 nan 8.380 nan 0.000 0.572 313 I N 0.633 121.200 120.570 -0.005 0.000 2.315 313 I HA -0.187 3.980 4.170 -0.005 0.000 0.251 313 I C 2.133 178.332 176.117 0.137 0.000 1.125 313 I CA 1.454 62.800 61.300 0.076 0.000 1.392 313 I CB -0.060 37.996 38.000 0.094 0.000 1.065 313 I HN 0.186 nan 8.210 nan 0.000 0.424 314 M N -0.289 119.385 119.600 0.124 0.000 2.202 314 M HA -0.201 4.276 4.480 -0.005 0.000 0.262 314 M C 1.811 178.176 176.300 0.108 0.000 1.063 314 M CA 1.434 56.809 55.300 0.125 0.000 1.097 314 M CB -1.521 31.155 32.600 0.126 0.000 1.382 314 M HN 0.240 nan 8.290 nan 0.000 0.413 315 D N 0.367 120.811 120.400 0.073 0.000 2.104 315 D HA -0.111 4.526 4.640 -0.005 0.000 0.194 315 D C 2.282 178.618 176.300 0.060 0.000 0.994 315 D CA 1.190 55.223 54.000 0.055 0.000 0.830 315 D CB -0.479 40.334 40.800 0.022 0.000 0.959 315 D HN 0.190 nan 8.370 nan 0.000 0.452 316 V N 1.014 120.966 119.914 0.063 0.000 2.255 316 V HA -0.271 3.846 4.120 -0.005 0.000 0.247 316 V C 2.561 178.685 176.094 0.049 0.000 1.051 316 V CA 1.601 63.924 62.300 0.039 0.000 1.018 316 V CB -0.527 31.341 31.823 0.074 0.000 0.641 316 V HN 0.189 nan 8.190 nan 0.000 0.445 317 M N -0.190 119.514 119.600 0.173 0.000 2.117 317 M HA -0.165 4.313 4.480 -0.005 0.000 0.262 317 M C 1.947 178.480 176.300 0.389 0.000 1.065 317 M CA 1.760 57.254 55.300 0.322 0.000 1.114 317 M CB -0.620 32.087 32.600 0.178 0.000 1.361 317 M HN 0.316 nan 8.290 nan 0.000 0.408 318 D N -0.053 120.514 120.400 0.279 0.000 2.224 318 D HA -0.067 4.570 4.640 -0.005 0.000 0.205 318 D C 2.057 178.440 176.300 0.138 0.000 0.965 318 D CA 0.943 55.106 54.000 0.272 0.000 0.852 318 D CB -0.196 40.728 40.800 0.208 0.000 0.947 318 D HN 0.342 nan 8.370 nan 0.000 0.494 319 R N 0.052 120.597 120.500 0.075 0.000 2.090 319 R HA 0.064 4.401 4.340 -0.005 0.000 0.228 319 R C 2.412 178.699 176.300 -0.022 0.000 1.110 319 R CA 0.480 56.590 56.100 0.016 0.000 0.973 319 R CB -0.039 30.257 30.300 -0.005 0.000 0.869 319 R HN 0.223 nan 8.270 nan 0.000 0.440 320 I N 0.586 121.118 120.570 -0.063 0.000 2.233 320 I HA -0.201 3.966 4.170 -0.005 0.000 0.243 320 I C 0.830 176.885 176.117 -0.103 0.000 1.093 320 I CA 0.953 62.166 61.300 -0.145 0.000 1.380 320 I CB -0.043 37.702 38.000 -0.425 0.000 1.067 320 I HN 0.061 nan 8.210 nan 0.000 0.413 321 N N 0.828 119.488 118.700 -0.067 0.000 2.918 321 N HA 0.171 4.908 4.740 -0.005 0.000 0.270 321 N C -1.867 173.545 175.510 -0.163 0.000 1.536 321 N CA -2.118 50.766 53.050 -0.277 0.000 0.877 321 N CB 0.625 38.619 38.487 -0.821 0.000 1.190 321 N HN -0.082 nan 8.380 nan 0.000 0.492 322 P HA -0.053 nan 4.420 nan 0.000 0.222 322 P C 0.242 177.533 177.300 -0.015 0.000 1.147 322 P CA 0.927 64.026 63.100 -0.001 0.000 0.790 322 P CB 0.502 32.200 31.700 -0.004 0.000 0.780 323 D N -0.635 119.747 120.400 -0.029 0.000 2.347 323 D HA 0.025 4.662 4.640 -0.005 0.000 0.215 323 D C 1.708 177.995 176.300 -0.023 0.000 0.976 323 D CA 1.134 55.183 54.000 0.082 0.000 0.884 323 D CB -0.203 40.660 40.800 0.105 0.000 0.915 323 D HN 0.118 nan 8.370 nan 0.000 0.526 324 G N 1.492 110.085 108.800 -0.346 0.000 2.622 324 G HA2 -0.397 3.560 3.960 -0.005 0.000 0.307 324 G HA3 -0.397 3.560 3.960 -0.005 0.000 0.307 324 G C 0.938 175.354 174.900 -0.806 0.000 1.226 324 G CA 0.563 45.256 45.100 -0.678 0.000 0.997 324 G HN 0.313 nan 8.290 nan 0.000 0.551 325 M N 1.820 121.151 119.600 -0.448 0.000 2.618 325 M HA 0.288 4.765 4.480 -0.005 0.000 0.240 325 M C 2.415 178.525 176.300 -0.316 0.000 1.123 325 M CA 1.048 55.959 55.300 -0.648 0.000 1.060 325 M CB 0.115 32.622 32.600 -0.154 0.000 1.535 325 M HN 0.625 nan 8.290 nan 0.000 0.507 326 A N -0.584 122.117 122.820 -0.199 0.000 2.275 326 A HA 0.016 4.333 4.320 -0.005 0.000 0.212 326 A C 1.678 179.219 177.584 -0.072 0.000 1.201 326 A CA -0.029 51.885 52.037 -0.204 0.000 0.843 326 A CB -0.616 18.072 19.000 -0.520 0.000 0.873 326 A HN 0.506 nan 8.150 nan 0.000 0.492 327 F N 0.503 120.381 119.950 -0.119 0.000 2.095 327 F HA -0.200 4.325 4.527 -0.005 0.000 0.298 327 F C 2.096 177.846 175.800 -0.083 0.000 1.104 327 F CA 2.165 60.085 58.000 -0.132 0.000 1.232 327 F CB -0.217 38.662 39.000 -0.201 0.000 0.987 327 F HN 0.061 nan 8.300 nan 0.000 0.475 328 V N 2.131 122.169 119.914 0.206 0.000 2.233 328 V HA -0.238 3.879 4.120 -0.005 0.000 0.247 328 V C -0.330 175.712 176.094 -0.087 0.000 1.050 328 V CA 2.633 64.892 62.300 -0.068 0.000 1.010 328 V CB -1.948 29.826 31.823 -0.080 0.000 0.637 328 V HN 0.263 nan 8.190 nan 0.000 0.444 329 P HA -0.113 nan 4.420 nan 0.000 0.219 329 P C 1.848 179.039 177.300 -0.181 0.000 1.150 329 P CA 1.496 64.503 63.100 -0.155 0.000 0.814 329 P CB 0.024 31.465 31.700 -0.431 0.000 0.787 330 L N -1.550 119.525 121.223 -0.247 0.000 2.162 330 L HA 0.012 4.349 4.340 -0.005 0.000 0.205 330 L C 2.834 179.527 176.870 -0.294 0.000 1.086 330 L CA 1.097 55.791 54.840 -0.243 0.000 0.778 330 L CB -0.300 41.619 42.059 -0.233 0.000 0.928 330 L HN -0.111 nan 8.230 nan 0.000 0.446 331 R N -1.307 118.873 120.500 -0.534 0.000 2.197 331 R HA 0.136 4.474 4.340 -0.005 0.000 0.188 331 R C 2.105 178.123 176.300 -0.470 0.000 1.015 331 R CA 0.591 56.257 56.100 -0.725 0.000 1.132 331 R CB -0.317 28.972 30.300 -1.686 0.000 1.134 331 R HN 0.066 nan 8.270 nan 0.000 0.560 332 V N 2.436 122.041 119.914 -0.516 0.000 2.307 332 V HA -0.172 3.946 4.120 -0.005 0.000 0.245 332 V C 2.459 178.637 176.094 0.140 0.000 1.045 332 V CA 1.426 63.687 62.300 -0.065 0.000 1.024 332 V CB -0.358 31.430 31.823 -0.059 0.000 0.651 332 V HN 0.122 nan 8.190 nan 0.000 0.449 333 I N 0.167 120.773 120.570 0.061 0.000 2.202 333 I HA -0.097 4.070 4.170 -0.005 0.000 0.242 333 I C 0.096 176.278 176.117 0.108 0.000 1.091 333 I CA 1.700 63.065 61.300 0.108 0.000 1.368 333 I CB -2.687 35.393 38.000 0.134 0.000 1.058 333 I HN 0.335 nan 8.210 nan 0.000 0.410 334 P HA -0.191 nan 4.420 nan 0.000 0.217 334 P C 1.994 179.383 177.300 0.149 0.000 1.150 334 P CA 1.243 64.395 63.100 0.088 0.000 0.832 334 P CB -0.200 31.535 31.700 0.058 0.000 0.787 335 F N 0.328 120.330 119.950 0.087 0.000 2.102 335 F HA -0.180 4.344 4.527 -0.005 0.000 0.298 335 F C 1.898 177.745 175.800 0.078 0.000 1.105 335 F CA 1.531 59.608 58.000 0.129 0.000 1.239 335 F CB -0.918 38.252 39.000 0.283 0.000 0.991 335 F HN -0.258 nan 8.300 nan 0.000 0.474 336 L N 0.019 121.326 121.223 0.139 0.000 2.046 336 L HA -0.203 4.134 4.340 -0.005 0.000 0.208 336 L C 2.737 179.567 176.870 -0.066 0.000 1.077 336 L CA 1.649 56.486 54.840 -0.005 0.000 0.747 336 L CB -0.724 41.400 42.059 0.107 0.000 0.896 336 L HN 0.119 nan 8.230 nan 0.000 0.432 337 R N 0.501 120.992 120.500 -0.015 0.000 2.081 337 R HA -0.180 4.157 4.340 -0.005 0.000 0.235 337 R C 2.046 178.310 176.300 -0.061 0.000 1.131 337 R CA 1.554 57.640 56.100 -0.023 0.000 0.960 337 R CB -0.027 30.276 30.300 0.006 0.000 0.856 337 R HN 0.402 nan 8.270 nan 0.000 0.436 338 E N -0.226 119.923 120.200 -0.085 0.000 2.274 338 E HA -0.096 4.251 4.350 -0.005 0.000 0.194 338 E C 1.306 177.802 176.600 -0.173 0.000 0.996 338 E CA 0.561 56.899 56.400 -0.104 0.000 0.840 338 E CB 0.278 29.939 29.700 -0.066 0.000 0.772 338 E HN 0.117 nan 8.360 nan 0.000 0.491 339 K N -0.461 119.782 120.400 -0.263 0.000 2.487 339 K HA 0.062 4.379 4.320 -0.005 0.000 0.192 339 K C 1.056 177.570 176.600 -0.142 0.000 1.027 339 K CA 0.724 56.855 56.287 -0.259 0.000 1.054 339 K CB 0.998 33.261 32.500 -0.395 0.000 0.824 339 K HN 0.275 nan 8.250 nan 0.000 0.510 340 G N 0.816 109.554 108.800 -0.103 0.000 2.179 340 G HA2 -0.226 3.731 3.960 -0.005 0.000 0.220 340 G HA3 -0.226 3.731 3.960 -0.005 0.000 0.220 340 G C 0.134 175.005 174.900 -0.048 0.000 0.990 340 G CA -0.026 45.036 45.100 -0.065 0.000 0.646 340 G HN 0.090 nan 8.290 nan 0.000 0.517 341 V N 2.454 122.339 119.914 -0.049 0.000 2.529 341 V HA 0.297 4.414 4.120 -0.005 0.000 0.292 341 V C -1.238 174.845 176.094 -0.018 0.000 1.028 341 V CA -0.729 61.555 62.300 -0.026 0.000 1.074 341 V CB 0.793 32.608 31.823 -0.013 0.000 0.958 341 V HN 0.177 nan 8.190 nan 0.000 0.481 342 P HA 0.131 nan 4.420 nan 0.000 0.265 342 P C -2.036 175.261 177.300 -0.005 0.000 1.193 342 P CA -1.138 61.955 63.100 -0.012 0.000 0.765 342 P CB 0.133 31.825 31.700 -0.013 0.000 0.823 343 P HA -0.204 nan 4.420 nan 0.000 0.216 343 P C 1.075 178.379 177.300 0.005 0.000 1.150 343 P CA 1.553 64.658 63.100 0.008 0.000 0.843 343 P CB 0.017 31.723 31.700 0.009 0.000 0.787 344 E N -1.193 119.007 120.200 -0.001 0.000 2.110 344 E HA -0.128 4.219 4.350 -0.005 0.000 0.193 344 E C 1.972 178.566 176.600 -0.011 0.000 0.988 344 E CA 1.560 57.957 56.400 -0.005 0.000 0.804 344 E CB -1.500 28.195 29.700 -0.007 0.000 0.745 344 E HN 0.241 nan 8.360 nan 0.000 0.458 345 T N 0.721 115.268 114.554 -0.012 0.000 2.777 345 T HA -0.039 4.308 4.350 -0.005 0.000 0.266 345 T C 1.832 176.521 174.700 -0.019 0.000 1.040 345 T CA 0.767 62.857 62.100 -0.016 0.000 1.141 345 T CB -0.192 68.668 68.868 -0.013 0.000 0.868 345 T HN 0.065 nan 8.240 nan 0.000 0.444 346 L N 0.741 121.958 121.223 -0.011 0.000 2.093 346 L HA -0.037 4.300 4.340 -0.005 0.000 0.208 346 L C 3.035 179.880 176.870 -0.042 0.000 1.085 346 L CA 1.087 55.920 54.840 -0.013 0.000 0.755 346 L CB -0.647 41.424 42.059 0.019 0.000 0.904 346 L HN 0.233 nan 8.230 nan 0.000 0.435 347 A N 0.391 123.196 122.820 -0.025 0.000 1.902 347 A HA -0.115 4.202 4.320 -0.005 0.000 0.217 347 A C 2.415 179.959 177.584 -0.066 0.000 1.181 347 A CA 1.663 53.678 52.037 -0.037 0.000 0.623 347 A CB -1.232 17.766 19.000 -0.004 0.000 0.818 347 A HN 0.431 nan 8.150 nan 0.000 0.443 348 G N -0.605 108.166 108.800 -0.049 0.000 2.440 348 G HA2 -0.123 3.834 3.960 -0.005 0.000 0.218 348 G HA3 -0.123 3.834 3.960 -0.005 0.000 0.218 348 G C 1.491 176.348 174.900 -0.072 0.000 1.154 348 G CA 1.292 46.362 45.100 -0.049 0.000 0.767 348 G HN 0.325 nan 8.290 nan 0.000 0.552 349 V N 1.435 121.297 119.914 -0.085 0.000 2.379 349 V HA -0.126 3.991 4.120 -0.005 0.000 0.245 349 V C 3.194 179.180 176.094 -0.180 0.000 1.044 349 V CA 2.371 64.608 62.300 -0.105 0.000 1.036 349 V CB -0.570 31.205 31.823 -0.080 0.000 0.664 349 V HN 0.647 nan 8.190 nan 0.000 0.453 350 T N -3.711 110.674 114.554 -0.282 0.000 3.057 350 T HA 0.098 4.445 4.350 -0.005 0.000 0.254 350 T C 1.404 175.836 174.700 -0.447 0.000 1.094 350 T CA 1.033 62.796 62.100 -0.561 0.000 1.088 350 T CB 0.655 68.846 68.868 -1.128 0.000 0.934 350 T HN 0.231 nan 8.240 nan 0.000 0.497 351 V N 0.649 120.422 119.914 -0.235 0.000 2.950 351 V HA 0.460 4.577 4.120 -0.005 0.000 0.231 351 V C 2.970 179.028 176.094 -0.061 0.000 1.205 351 V CA 0.529 62.760 62.300 -0.115 0.000 1.239 351 V CB -0.740 31.049 31.823 -0.055 0.000 1.050 351 V HN 0.461 nan 8.190 nan 0.000 0.498 352 A N 0.936 123.724 122.820 -0.054 0.000 1.873 352 A HA -0.177 4.140 4.320 -0.005 0.000 0.215 352 A C 1.946 179.519 177.584 -0.019 0.000 1.186 352 A CA 2.161 54.180 52.037 -0.029 0.000 0.616 352 A CB -0.689 18.296 19.000 -0.025 0.000 0.823 352 A HN 0.577 nan 8.150 nan 0.000 0.442 353 N N 0.220 118.898 118.700 -0.036 0.000 2.058 353 N HA -0.083 4.654 4.740 -0.005 0.000 0.191 353 N C -0.809 174.712 175.510 0.017 0.000 1.037 353 N CA 1.771 54.806 53.050 -0.025 0.000 0.848 353 N CB -1.728 36.721 38.487 -0.064 0.000 1.021 353 N HN 0.301 nan 8.380 nan 0.000 0.422 354 P HA -0.057 nan 4.420 nan 0.000 0.216 354 P C 1.038 178.399 177.300 0.102 0.000 1.150 354 P CA 1.573 64.723 63.100 0.082 0.000 0.837 354 P CB -0.069 31.649 31.700 0.030 0.000 0.786 355 A N -0.160 122.685 122.820 0.042 0.000 1.877 355 A HA -0.218 4.099 4.320 -0.005 0.000 0.216 355 A C 2.428 180.029 177.584 0.029 0.000 1.186 355 A CA 1.725 53.776 52.037 0.022 0.000 0.620 355 A CB -1.220 17.782 19.000 0.003 0.000 0.822 355 A HN 0.025 nan 8.150 nan 0.000 0.443 356 R N -1.900 118.627 120.500 0.045 0.000 2.081 356 R HA -0.150 4.187 4.340 -0.005 0.000 0.235 356 R C 1.939 178.295 176.300 0.093 0.000 1.131 356 R CA 1.788 57.917 56.100 0.048 0.000 0.960 356 R CB -0.412 29.914 30.300 0.044 0.000 0.856 356 R HN 0.493 nan 8.270 nan 0.000 0.436 357 F N 0.918 120.840 119.950 -0.048 0.000 2.113 357 F HA -0.086 4.438 4.527 -0.005 0.000 0.297 357 F C 1.681 177.447 175.800 -0.056 0.000 1.103 357 F CA 1.413 59.382 58.000 -0.052 0.000 1.248 357 F CB -0.232 38.740 39.000 -0.046 0.000 0.999 357 F HN -0.026 nan 8.300 nan 0.000 0.475 358 L N -0.626 120.544 121.223 -0.088 0.000 2.240 358 L HA -0.022 4.315 4.340 -0.005 0.000 0.211 358 L C 1.034 177.803 176.870 -0.170 0.000 1.106 358 L CA 0.210 54.925 54.840 -0.208 0.000 0.793 358 L CB -0.758 41.251 42.059 -0.084 0.000 0.927 358 L HN -0.140 nan 8.230 nan 0.000 0.446 359 S N 1.212 116.850 115.700 -0.103 0.000 2.555 359 S HA 0.085 4.552 4.470 -0.005 0.000 0.293 359 S C -2.146 172.389 174.600 -0.109 0.000 1.248 359 S CA -0.874 57.274 58.200 -0.087 0.000 1.096 359 S CB 0.115 63.282 63.200 -0.054 0.000 0.881 359 S HN -0.017 nan 8.310 nan 0.000 0.498 360 P HA 0.200 nan 4.420 nan 0.000 0.267 360 P C -0.287 176.964 177.300 -0.083 0.000 1.205 360 P CA 0.198 63.234 63.100 -0.107 0.000 0.765 360 P CB 0.665 32.311 31.700 -0.090 0.000 0.828 361 T N 0.000 114.502 114.554 -0.086 0.000 3.816 361 T HA 0.000 4.347 4.350 -0.005 0.000 0.228 361 T CA 0.000 62.060 62.100 -0.067 0.000 1.349 361 T CB 0.000 68.829 68.868 -0.064 0.000 0.612 361 T HN 0.000 nan 8.240 nan 0.000 0.658