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 3k4u_1_E DATA FIRST_RESID 0 DATA SEQUENCE SLRGELRVGL EPGYLPFEXK DKKGNVIGFD VDLAREXAKA XGVKLKLVPT DATA SEQUENCE SWDGLIPGLV TEKFDIIISG XTISQERNLR VNFVEPYIVV GQSLLVKKGL DATA SEQUENCE EKGVKSYKDL DKPELTLVTK FGVSAEYAAK RLFKNAKLKT YDTEAEAVQE DATA SEQUENCE VLNGKADXFI FDLPFNVAFX AQKGQGYLVH LDTSLTYEPL GWAIKKGDPD DATA SEQUENCE FLNWLNHFLA QIKHDGSYDE LYERWFVDTK WLEK 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.422 174.600 -0.296 0.000 1.055 0 S CA 0.000 58.012 58.200 -0.313 0.000 1.107 0 S CB 0.000 63.109 63.200 -0.152 0.000 0.593 1 L N -1.199 119.822 121.223 -0.337 0.000 2.327 1 L HA 0.819 5.161 4.340 0.003 0.000 0.258 1 L C -0.487 176.259 176.870 -0.207 0.000 1.024 1 L CA -1.196 53.486 54.840 -0.264 0.000 0.825 1 L CB 1.324 43.197 42.059 -0.310 0.000 1.386 1 L HN -0.011 nan 8.230 nan 0.000 0.417 2 R N -0.665 119.742 120.500 -0.155 0.000 2.732 2 R HA 0.790 5.132 4.340 0.003 0.000 0.278 2 R C 0.262 176.496 176.300 -0.109 0.000 0.976 2 R CA 0.373 56.400 56.100 -0.121 0.000 0.963 2 R CB 1.789 32.035 30.300 -0.090 0.000 1.150 2 R HN 1.048 nan 8.270 nan 0.000 0.478 3 G N 2.088 110.831 108.800 -0.094 0.000 2.938 3 G HA2 -0.225 3.737 3.960 0.003 0.000 0.234 3 G HA3 -0.225 3.737 3.960 0.003 0.000 0.234 3 G C -1.043 173.807 174.900 -0.083 0.000 1.707 3 G CA 0.121 45.173 45.100 -0.079 0.000 1.299 3 G HN 0.675 nan 8.290 nan 0.000 0.515 4 E N -0.194 119.952 120.200 -0.089 0.000 2.367 4 E HA 0.683 5.035 4.350 0.003 0.000 0.273 4 E C -1.352 175.184 176.600 -0.107 0.000 0.903 4 E CA -1.118 55.230 56.400 -0.087 0.000 0.764 4 E CB 2.667 32.329 29.700 -0.063 0.000 1.252 4 E HN 0.889 nan 8.360 nan 0.000 0.446 5 L N 2.131 123.286 121.223 -0.112 0.000 2.255 5 L HA 0.369 4.710 4.340 0.003 0.000 0.289 5 L C -0.683 176.138 176.870 -0.081 0.000 1.046 5 L CA -0.254 54.515 54.840 -0.118 0.000 0.816 5 L CB 0.499 42.472 42.059 -0.145 0.000 1.197 5 L HN 0.500 nan 8.230 nan 0.000 0.427 6 R N 4.816 125.289 120.500 -0.046 0.000 2.207 6 R HA 0.563 4.905 4.340 0.003 0.000 0.334 6 R C -1.198 175.103 176.300 0.001 0.000 1.013 6 R CA -0.706 55.390 56.100 -0.006 0.000 0.858 6 R CB 1.287 31.622 30.300 0.058 0.000 1.094 6 R HN 0.448 nan 8.270 nan 0.000 0.457 7 V N 2.322 122.174 119.914 -0.103 0.000 2.409 7 V HA 0.393 4.515 4.120 0.003 0.000 0.291 7 V C 0.661 176.492 176.094 -0.438 0.000 1.020 7 V CA -0.965 61.222 62.300 -0.189 0.000 0.848 7 V CB 1.737 33.459 31.823 -0.169 0.000 0.990 7 V HN 0.927 nan 8.190 nan 0.000 0.430 8 G N 5.201 113.488 108.800 -0.856 0.000 2.390 8 G HA2 0.653 4.615 3.960 0.003 0.000 0.270 8 G HA3 0.653 4.615 3.960 0.003 0.000 0.270 8 G C -0.984 173.641 174.900 -0.459 0.000 1.211 8 G CA -0.147 44.197 45.100 -1.260 0.000 0.842 8 G HN 0.751 nan 8.290 nan 0.000 0.519 9 L N -1.120 119.938 121.223 -0.274 0.000 2.710 9 L HA 0.667 5.009 4.340 0.003 0.000 0.260 9 L C -0.817 176.086 176.870 0.056 0.000 0.993 9 L CA -1.513 53.308 54.840 -0.031 0.000 0.877 9 L CB 1.809 43.874 42.059 0.011 0.000 1.461 9 L HN 0.538 nan 8.230 nan 0.000 0.413 10 E N 1.183 121.509 120.200 0.209 0.000 2.145 10 E HA 0.592 4.944 4.350 0.003 0.000 0.262 10 E C -2.521 174.225 176.600 0.243 0.000 0.883 10 E CA -1.741 54.811 56.400 0.253 0.000 0.748 10 E CB 1.895 31.851 29.700 0.426 0.000 1.140 10 E HN 0.564 nan 8.360 nan 0.000 0.417 11 P HA 0.196 nan 4.420 nan 0.000 0.272 11 P C 0.261 177.681 177.300 0.200 0.000 1.223 11 P CA 0.516 63.714 63.100 0.162 0.000 0.784 11 P CB 0.899 32.664 31.700 0.108 0.000 0.923 12 G N 0.745 109.680 108.800 0.224 0.000 2.192 12 G HA2 -0.241 3.721 3.960 0.003 0.000 0.193 12 G HA3 -0.241 3.721 3.960 0.003 0.000 0.193 12 G C -0.137 174.996 174.900 0.389 0.000 0.999 12 G CA -0.493 44.759 45.100 0.253 0.000 0.659 12 G HN 0.595 nan 8.290 nan 0.000 0.503 13 Y N 2.393 122.850 120.300 0.261 0.000 2.632 13 Y HA 0.549 5.100 4.550 0.002 0.000 0.336 13 Y C 0.418 176.570 175.900 0.419 0.000 1.237 13 Y CA -1.475 56.851 58.100 0.376 0.000 1.595 13 Y CB -0.061 38.581 38.460 0.302 0.000 1.508 13 Y HN 0.009 nan 8.280 nan 0.000 0.480 14 L N 8.308 129.848 121.223 0.528 0.000 2.525 14 L HA 0.009 4.350 4.340 0.003 0.000 0.278 14 L C -1.607 175.325 176.870 0.104 0.000 1.218 14 L CA -1.483 53.464 54.840 0.177 0.000 0.878 14 L CB 0.342 42.426 42.059 0.042 0.000 1.127 14 L HN 0.503 nan 8.230 nan 0.000 0.492 15 P HA 0.095 nan 4.420 nan 0.000 0.254 15 P C 0.911 177.738 177.300 -0.787 0.000 1.620 15 P CA 0.185 62.859 63.100 -0.710 0.000 1.050 15 P CB 0.055 31.048 31.700 -1.179 0.000 1.539 16 F N 0.829 120.470 119.950 -0.515 0.000 2.187 16 F HA 0.079 4.607 4.527 0.003 0.000 0.295 16 F C 1.210 176.831 175.800 -0.299 0.000 1.091 16 F CA 1.092 58.888 58.000 -0.339 0.000 1.308 16 F CB 0.214 39.052 39.000 -0.270 0.000 1.030 16 F HN -0.033 nan 8.300 nan 0.000 0.487 20 D N 3.659 124.102 120.400 0.073 0.000 2.178 20 D HA -0.215 4.427 4.640 0.003 0.000 0.201 20 D C 0.956 177.292 176.300 0.061 0.000 0.980 20 D CA 1.673 55.722 54.000 0.083 0.000 0.842 20 D CB 0.315 41.166 40.800 0.084 0.000 0.948 20 D HN 0.697 nan 8.370 nan 0.000 0.472 21 K N 0.125 120.553 120.400 0.046 0.000 3.534 21 K HA -0.253 4.069 4.320 0.003 0.000 0.264 21 K C 0.745 177.360 176.600 0.025 0.000 1.227 21 K CA 1.730 58.036 56.287 0.032 0.000 0.971 21 K CB -2.418 30.098 32.500 0.026 0.000 1.352 21 K HN 0.434 nan 8.250 nan 0.000 0.524 22 K N 0.988 121.406 120.400 0.029 0.000 2.404 22 K HA 0.183 4.505 4.320 0.003 0.000 0.194 22 K C 1.043 177.658 176.600 0.025 0.000 1.023 22 K CA 1.055 57.356 56.287 0.024 0.000 1.094 22 K CB -0.188 32.327 32.500 0.025 0.000 0.841 22 K HN 0.638 nan 8.250 nan 0.000 0.523 23 G N 1.027 109.845 108.800 0.029 0.000 2.159 23 G HA2 -0.235 3.727 3.960 0.003 0.000 0.256 23 G HA3 -0.235 3.727 3.960 0.003 0.000 0.256 23 G C -0.652 174.264 174.900 0.028 0.000 0.977 23 G CA 0.043 45.160 45.100 0.029 0.000 0.652 23 G HN 0.410 nan 8.290 nan 0.000 0.531 24 N N 0.254 118.972 118.700 0.031 0.000 2.518 24 N HA 0.450 5.192 4.740 0.003 0.000 0.283 24 N C 0.507 176.035 175.510 0.029 0.000 1.119 24 N CA 0.260 53.325 53.050 0.026 0.000 0.983 24 N CB 2.502 41.006 38.487 0.029 0.000 1.139 24 N HN 0.685 nan 8.380 nan 0.000 0.465 25 V N 1.099 121.022 119.914 0.015 0.000 2.583 25 V HA 0.573 4.695 4.120 0.003 0.000 0.287 25 V C 0.202 176.289 176.094 -0.012 0.000 1.051 25 V CA -0.302 62.002 62.300 0.008 0.000 1.010 25 V CB -0.167 31.657 31.823 0.003 0.000 0.988 25 V HN 0.648 nan 8.190 nan 0.000 0.478 26 I N 2.546 123.099 120.570 -0.028 0.000 3.264 26 I HA 1.136 5.308 4.170 0.003 0.000 0.315 26 I C 0.110 176.035 176.117 -0.321 0.000 1.154 26 I CA -0.500 60.753 61.300 -0.079 0.000 0.962 26 I CB 2.109 40.161 38.000 0.087 0.000 1.265 26 I HN 1.272 nan 8.210 nan 0.000 0.463 27 G N 0.895 109.227 108.800 -0.781 0.000 2.369 27 G HA2 0.032 3.993 3.960 0.003 0.000 0.307 27 G HA3 0.032 3.993 3.960 0.003 0.000 0.307 27 G C -0.638 173.287 174.900 -1.625 0.000 1.327 27 G CA -0.202 43.981 45.100 -1.527 0.000 0.963 27 G HN 0.931 nan 8.290 nan 0.000 0.590 28 F N 0.729 119.561 119.950 -1.863 0.000 2.095 28 F HA -0.021 4.507 4.527 0.002 0.000 0.298 28 F C 2.259 177.788 175.800 -0.451 0.000 1.104 28 F CA 2.735 60.034 58.000 -1.169 0.000 1.232 28 F CB -0.034 38.431 39.000 -0.893 0.000 0.987 28 F HN 0.403 nan 8.300 nan 0.000 0.475 29 D N 0.068 120.309 120.400 -0.264 0.000 2.182 29 D HA -0.164 4.478 4.640 0.003 0.000 0.201 29 D C 2.496 178.649 176.300 -0.246 0.000 0.986 29 D CA 1.618 55.523 54.000 -0.158 0.000 0.847 29 D CB -0.480 40.387 40.800 0.112 0.000 0.942 29 D HN 0.282 nan 8.370 nan 0.000 0.467 30 V N 1.310 121.059 119.914 -0.274 0.000 2.283 30 V HA -0.182 3.940 4.120 0.003 0.000 0.243 30 V C 1.845 177.841 176.094 -0.164 0.000 1.039 30 V CA 1.534 63.715 62.300 -0.198 0.000 1.016 30 V CB -0.462 31.261 31.823 -0.167 0.000 0.650 30 V HN 0.021 nan 8.190 nan 0.000 0.449 31 D N 0.313 120.617 120.400 -0.161 0.000 2.172 31 D HA -0.184 4.458 4.640 0.003 0.000 0.196 31 D C 1.942 178.185 176.300 -0.095 0.000 0.999 31 D CA 1.206 55.173 54.000 -0.055 0.000 0.856 31 D CB -0.274 40.578 40.800 0.087 0.000 0.934 31 D HN 0.208 nan 8.370 nan 0.000 0.453 32 L N 0.747 121.837 121.223 -0.222 0.000 2.005 32 L HA -0.009 4.333 4.340 0.003 0.000 0.207 32 L C 2.468 179.243 176.870 -0.158 0.000 1.072 32 L CA 1.377 56.111 54.840 -0.178 0.000 0.744 32 L CB -1.408 40.459 42.059 -0.320 0.000 0.895 32 L HN -0.021 nan 8.230 nan 0.000 0.433 33 A N -0.826 121.851 122.820 -0.239 0.000 1.978 33 A HA -0.264 4.057 4.320 0.003 0.000 0.220 33 A C 2.533 180.020 177.584 -0.161 0.000 1.170 33 A CA 1.914 53.805 52.037 -0.243 0.000 0.636 33 A CB -0.563 18.306 19.000 -0.217 0.000 0.810 33 A HN 0.391 nan 8.150 nan 0.000 0.448 34 R N -0.229 120.210 120.500 -0.102 0.000 2.066 34 R HA -0.055 4.287 4.340 0.003 0.000 0.232 34 R C 0.649 176.937 176.300 -0.019 0.000 1.131 34 R CA 0.852 56.921 56.100 -0.051 0.000 0.955 34 R CB -0.113 30.176 30.300 -0.019 0.000 0.851 34 R HN 0.460 nan 8.270 nan 0.000 0.432 38 K N 1.072 121.459 120.400 -0.022 0.000 2.001 38 K HA -0.014 4.308 4.320 0.003 0.000 0.214 38 K C 1.421 178.059 176.600 0.062 0.000 1.050 38 K CA 1.291 57.592 56.287 0.024 0.000 0.934 38 K CB -0.595 31.937 32.500 0.053 0.000 0.718 38 K HN 0.701 nan 8.250 nan 0.000 0.443 42 V N -0.471 119.402 119.914 -0.069 0.000 3.232 42 V HA 0.593 4.715 4.120 0.003 0.000 0.303 42 V C -1.040 175.010 176.094 -0.073 0.000 1.311 42 V CA -1.075 61.172 62.300 -0.087 0.000 1.061 42 V CB 2.571 34.312 31.823 -0.136 0.000 1.085 42 V HN 0.248 nan 8.190 nan 0.000 0.447 43 K N 1.346 121.703 120.400 -0.072 0.000 2.110 43 K HA 0.571 4.892 4.320 0.003 0.000 0.263 43 K C -1.191 175.367 176.600 -0.071 0.000 0.975 43 K CA -0.669 55.583 56.287 -0.060 0.000 0.895 43 K CB 1.702 34.173 32.500 -0.048 0.000 1.060 43 K HN 0.385 nan 8.250 nan 0.000 0.448 44 L N 2.992 124.177 121.223 -0.063 0.000 2.265 44 L HA 0.260 4.602 4.340 0.003 0.000 0.288 44 L C -0.643 176.192 176.870 -0.058 0.000 1.058 44 L CA 0.223 55.021 54.840 -0.071 0.000 0.809 44 L CB 0.491 42.507 42.059 -0.072 0.000 1.179 44 L HN 0.451 nan 8.230 nan 0.000 0.429 45 K N 5.408 125.771 120.400 -0.061 0.000 2.323 45 K HA 0.585 4.906 4.320 0.003 0.000 0.259 45 K C -1.481 175.076 176.600 -0.071 0.000 0.947 45 K CA -0.540 55.715 56.287 -0.052 0.000 0.819 45 K CB 0.950 33.428 32.500 -0.037 0.000 1.109 45 K HN 0.685 nan 8.250 nan 0.000 0.429 46 L N 4.232 125.411 121.223 -0.073 0.000 2.292 46 L HA 0.417 4.759 4.340 0.003 0.000 0.284 46 L C -0.558 176.250 176.870 -0.103 0.000 1.065 46 L CA -1.165 53.613 54.840 -0.103 0.000 0.806 46 L CB 1.684 43.692 42.059 -0.085 0.000 1.175 46 L HN 0.352 nan 8.230 nan 0.000 0.431 47 V N 3.783 123.588 119.914 -0.181 0.000 2.235 47 V HA 0.241 4.363 4.120 0.003 0.000 0.266 47 V C -2.213 173.760 176.094 -0.202 0.000 1.055 47 V CA -1.671 60.531 62.300 -0.163 0.000 0.844 47 V CB 0.666 32.401 31.823 -0.146 0.000 1.097 47 V HN 0.603 nan 8.190 nan 0.000 0.453 48 P HA 0.207 nan 4.420 nan 0.000 0.262 48 P C -0.069 177.224 177.300 -0.012 0.000 1.182 48 P CA 0.815 63.889 63.100 -0.044 0.000 0.761 48 P CB 0.466 32.167 31.700 0.002 0.000 0.795 49 T N 0.790 115.351 114.554 0.012 0.000 2.900 49 T HA 0.445 4.797 4.350 0.003 0.000 0.303 49 T C -0.253 174.517 174.700 0.117 0.000 1.142 49 T CA -0.756 61.386 62.100 0.070 0.000 1.007 49 T CB 1.227 70.144 68.868 0.081 0.000 1.156 49 T HN 0.342 nan 8.240 nan 0.000 0.490 50 S N 1.346 117.129 115.700 0.138 0.000 2.632 50 S HA 0.241 4.713 4.470 0.003 0.000 0.267 50 S C 0.992 175.726 174.600 0.225 0.000 1.276 50 S CA -0.881 57.434 58.200 0.193 0.000 0.998 50 S CB 0.699 64.001 63.200 0.170 0.000 0.953 50 S HN 0.875 nan 8.310 nan 0.000 0.547 51 W N 1.962 123.339 121.300 0.128 0.000 2.381 51 W HA -0.128 4.534 4.660 0.003 0.000 0.301 51 W C 0.937 177.539 176.519 0.139 0.000 1.205 51 W CA 1.995 59.421 57.345 0.135 0.000 1.285 51 W CB -0.410 29.130 29.460 0.133 0.000 1.133 51 W HN 0.953 nan 8.180 nan 0.000 0.521 52 D N -0.860 119.661 120.400 0.201 0.000 2.363 52 D HA -0.012 4.630 4.640 0.003 0.000 0.226 52 D C 1.706 178.021 176.300 0.026 0.000 1.020 52 D CA 1.082 55.156 54.000 0.123 0.000 0.892 52 D CB -0.830 40.110 40.800 0.233 0.000 0.900 52 D HN 0.203 nan 8.370 nan 0.000 0.531 53 G N -0.119 108.686 108.800 0.009 0.000 3.228 53 G HA2 0.157 4.118 3.960 0.003 0.000 0.245 53 G HA3 0.157 4.118 3.960 0.003 0.000 0.245 53 G C 1.502 176.424 174.900 0.036 0.000 1.051 53 G CA -0.243 44.873 45.100 0.028 0.000 0.809 53 G HN 0.191 nan 8.290 nan 0.000 0.531 54 L N 0.221 121.414 121.223 -0.050 0.000 1.976 54 L HA -0.018 4.324 4.340 0.003 0.000 0.209 54 L C 2.694 179.567 176.870 0.005 0.000 1.071 54 L CA 1.190 56.046 54.840 0.027 0.000 0.746 54 L CB -0.330 41.572 42.059 -0.262 0.000 0.890 54 L HN 0.150 nan 8.230 nan 0.000 0.432 55 I N -0.391 120.104 120.570 -0.125 0.000 2.179 55 I HA -0.208 3.963 4.170 0.003 0.000 0.242 55 I C -0.412 175.635 176.117 -0.117 0.000 1.088 55 I CA 1.523 62.757 61.300 -0.109 0.000 1.357 55 I CB -1.110 36.827 38.000 -0.106 0.000 1.051 55 I HN 0.216 nan 8.210 nan 0.000 0.409 56 P HA -0.079 nan 4.420 nan 0.000 0.219 56 P C 1.554 178.742 177.300 -0.187 0.000 1.150 56 P CA 1.398 64.432 63.100 -0.110 0.000 0.814 56 P CB -0.210 31.452 31.700 -0.064 0.000 0.787 57 G N 0.181 108.836 108.800 -0.242 0.000 2.422 57 G HA2 -0.245 3.717 3.960 0.003 0.000 0.218 57 G HA3 -0.245 3.717 3.960 0.003 0.000 0.218 57 G C 1.432 175.792 174.900 -0.901 0.000 1.146 57 G CA 0.497 45.271 45.100 -0.544 0.000 0.769 57 G HN 0.219 nan 8.290 nan 0.000 0.547 58 L N 0.771 121.593 121.223 -0.669 0.000 2.056 58 L HA 0.048 4.390 4.340 0.003 0.000 0.207 58 L C 2.906 179.610 176.870 -0.277 0.000 1.078 58 L CA 1.338 55.909 54.840 -0.449 0.000 0.749 58 L CB -0.446 41.523 42.059 -0.150 0.000 0.901 58 L HN 0.077 nan 8.230 nan 0.000 0.433 59 V N -1.190 118.599 119.914 -0.209 0.000 2.427 59 V HA -0.240 3.881 4.120 0.003 0.000 0.248 59 V C 2.292 178.298 176.094 -0.147 0.000 1.051 59 V CA 2.091 64.305 62.300 -0.142 0.000 1.048 59 V CB -0.959 30.801 31.823 -0.105 0.000 0.666 59 V HN 0.485 nan 8.190 nan 0.000 0.456 60 T N -1.198 113.244 114.554 -0.187 0.000 3.118 60 T HA -0.000 4.351 4.350 0.003 0.000 0.260 60 T C 0.970 175.565 174.700 -0.176 0.000 1.139 60 T CA 0.743 62.746 62.100 -0.161 0.000 1.085 60 T CB -0.264 68.511 68.868 -0.155 0.000 0.934 60 T HN 0.684 nan 8.240 nan 0.000 0.518 61 E N -0.824 119.239 120.200 -0.228 0.000 3.628 61 E HA -0.228 4.124 4.350 0.003 0.000 0.309 61 E C 1.070 177.548 176.600 -0.203 0.000 0.839 61 E CA 0.543 56.826 56.400 -0.195 0.000 1.123 61 E CB -0.994 28.634 29.700 -0.121 0.000 1.568 61 E HN 0.411 nan 8.360 nan 0.000 0.440 62 K N -0.423 119.794 120.400 -0.305 0.000 2.160 62 K HA -0.119 4.203 4.320 0.003 0.000 0.206 62 K C 0.743 177.288 176.600 -0.091 0.000 1.047 62 K CA 2.063 58.209 56.287 -0.234 0.000 0.930 62 K CB -0.076 32.246 32.500 -0.297 0.000 0.720 62 K HN 0.313 nan 8.250 nan 0.000 0.450 63 F N -3.257 116.669 119.950 -0.039 0.000 2.754 63 F HA 0.358 4.887 4.527 0.003 0.000 0.320 63 F C 0.106 175.882 175.800 -0.040 0.000 1.156 63 F CA -1.291 56.684 58.000 -0.042 0.000 0.950 63 F CB 0.693 39.671 39.000 -0.036 0.000 1.388 63 F HN -0.360 nan 8.300 nan 0.000 0.485 64 D N 0.106 120.634 120.400 0.213 0.000 2.324 64 D HA 0.280 4.922 4.640 0.003 0.000 0.212 64 D C -0.113 176.320 176.300 0.222 0.000 0.984 64 D CA 1.145 55.209 54.000 0.105 0.000 0.885 64 D CB 1.692 42.484 40.800 -0.013 0.000 0.996 64 D HN 0.456 nan 8.370 nan 0.000 0.505 65 I N -0.013 120.709 120.570 0.253 0.000 2.908 65 I HA 0.268 4.440 4.170 0.003 0.000 0.300 65 I C -1.772 174.453 176.117 0.180 0.000 1.385 65 I CA -0.765 60.666 61.300 0.217 0.000 1.004 65 I CB 2.679 40.782 38.000 0.172 0.000 1.309 65 I HN -0.333 nan 8.210 nan 0.000 0.449 66 I N 7.404 128.072 120.570 0.163 0.000 2.354 66 I HA 0.402 4.574 4.170 0.003 0.000 0.286 66 I C -0.785 175.435 176.117 0.172 0.000 1.007 66 I CA -0.421 60.958 61.300 0.132 0.000 1.167 66 I CB 1.377 39.463 38.000 0.144 0.000 1.320 66 I HN 0.344 nan 8.210 nan 0.000 0.458 67 I N 5.373 125.995 120.570 0.087 0.000 2.621 67 I HA 0.201 4.372 4.170 0.003 0.000 0.276 67 I C 0.520 176.777 176.117 0.234 0.000 1.118 67 I CA 0.261 61.652 61.300 0.152 0.000 1.159 67 I CB 1.077 38.971 38.000 -0.176 0.000 1.357 67 I HN 0.442 nan 8.210 nan 0.000 0.513 68 S N 3.228 119.153 115.700 0.375 0.000 3.031 68 S HA 0.488 4.959 4.470 0.003 0.000 0.253 68 S C 0.537 175.435 174.600 0.496 0.000 0.996 68 S CA 0.274 58.722 58.200 0.414 0.000 1.098 68 S CB 0.156 63.595 63.200 0.398 0.000 1.042 68 S HN 0.958 nan 8.310 nan 0.000 0.593 72 I N 3.660 123.919 120.570 -0.519 0.000 2.379 72 I HA 0.412 4.584 4.170 0.003 0.000 0.290 72 I C 0.767 176.636 176.117 -0.414 0.000 1.063 72 I CA -0.092 60.645 61.300 -0.939 0.000 1.351 72 I CB 0.528 38.000 38.000 -0.880 0.000 1.410 72 I HN 0.645 nan 8.210 nan 0.000 0.505 73 S N 4.222 119.769 115.700 -0.256 0.000 2.568 73 S HA 0.376 4.848 4.470 0.003 0.000 0.293 73 S C 0.279 174.861 174.600 -0.029 0.000 1.089 73 S CA -0.768 57.370 58.200 -0.104 0.000 0.945 73 S CB 2.417 65.571 63.200 -0.077 0.000 1.077 73 S HN 0.517 nan 8.310 nan 0.000 0.485 74 Q N 1.185 120.967 119.800 -0.029 0.000 2.170 74 Q HA -0.005 4.337 4.340 0.003 0.000 0.203 74 Q C 1.859 177.866 176.000 0.012 0.000 0.976 74 Q CA 1.946 57.748 55.803 -0.000 0.000 0.858 74 Q CB -0.277 28.453 28.738 -0.013 0.000 0.907 74 Q HN 0.919 nan 8.270 nan 0.000 0.433 75 E N 0.101 120.291 120.200 -0.017 0.000 2.072 75 E HA -0.166 4.186 4.350 0.003 0.000 0.191 75 E C 1.821 178.431 176.600 0.017 0.000 0.985 75 E CA 0.785 57.170 56.400 -0.023 0.000 0.801 75 E CB 0.129 29.779 29.700 -0.084 0.000 0.750 75 E HN 0.215 nan 8.360 nan 0.000 0.452 76 R N 0.068 120.605 120.500 0.061 0.000 2.090 76 R HA -0.034 4.307 4.340 0.003 0.000 0.228 76 R C 2.131 178.537 176.300 0.176 0.000 1.110 76 R CA 1.265 57.443 56.100 0.130 0.000 0.973 76 R CB -0.281 30.169 30.300 0.250 0.000 0.869 76 R HN 0.214 nan 8.270 nan 0.000 0.440 77 N N 0.543 119.386 118.700 0.237 0.000 2.520 77 N HA -0.078 4.664 4.740 0.003 0.000 0.185 77 N C 1.439 177.019 175.510 0.116 0.000 1.068 77 N CA 0.141 53.351 53.050 0.266 0.000 0.911 77 N CB 0.130 38.775 38.487 0.264 0.000 0.961 77 N HN 0.170 nan 8.380 nan 0.000 0.446 78 L N -0.003 121.263 121.223 0.072 0.000 2.275 78 L HA -0.082 4.260 4.340 0.003 0.000 0.215 78 L C 2.162 179.043 176.870 0.017 0.000 1.119 78 L CA 0.952 55.813 54.840 0.035 0.000 0.790 78 L CB -0.026 42.044 42.059 0.020 0.000 0.919 78 L HN 0.238 nan 8.230 nan 0.000 0.443 79 R N -1.427 119.079 120.500 0.011 0.000 2.225 79 R HA 0.158 4.500 4.340 0.003 0.000 0.194 79 R C 0.262 176.534 176.300 -0.046 0.000 0.949 79 R CA 0.297 56.387 56.100 -0.017 0.000 1.088 79 R CB 0.651 30.939 30.300 -0.019 0.000 1.106 79 R HN 0.158 nan 8.270 nan 0.000 0.566 80 V N -0.812 119.054 119.914 -0.081 0.000 3.158 80 V HA 0.535 4.656 4.120 0.003 0.000 0.315 80 V C -0.759 175.235 176.094 -0.166 0.000 1.148 80 V CA -1.303 60.905 62.300 -0.152 0.000 1.042 80 V CB 1.920 33.586 31.823 -0.261 0.000 1.101 80 V HN -0.048 nan 8.190 nan 0.000 0.448 81 N N 0.262 118.862 118.700 -0.167 0.000 2.456 81 N HA 0.666 5.407 4.740 0.003 0.000 0.296 81 N C -1.313 174.072 175.510 -0.209 0.000 1.102 81 N CA -0.179 52.822 53.050 -0.083 0.000 0.924 81 N CB 1.537 40.026 38.487 0.003 0.000 1.186 81 N HN 0.670 nan 8.380 nan 0.000 0.492 82 F N -0.026 119.954 119.950 0.050 0.000 2.507 82 F HA 0.439 4.967 4.527 0.001 0.000 0.327 82 F C 0.497 176.313 175.800 0.026 0.000 1.068 82 F CA -0.808 57.224 58.000 0.053 0.000 0.965 82 F CB 1.320 40.342 39.000 0.038 0.000 1.192 82 F HN -0.012 nan 8.300 nan 0.000 0.476 83 V N 2.029 122.092 119.914 0.248 0.000 2.644 83 V HA 0.181 4.302 4.120 0.003 0.000 0.295 83 V C 0.013 176.100 176.094 -0.012 0.000 1.053 83 V CA -0.947 61.402 62.300 0.081 0.000 0.987 83 V CB 1.200 33.066 31.823 0.072 0.000 1.006 83 V HN 0.545 nan 8.190 nan 0.000 0.472 84 E N 4.777 124.937 120.200 -0.067 0.000 2.760 84 E HA -0.043 4.309 4.350 0.003 0.000 0.268 84 E C -2.147 174.360 176.600 -0.156 0.000 0.935 84 E CA -0.703 55.636 56.400 -0.102 0.000 0.960 84 E CB -0.044 29.586 29.700 -0.117 0.000 0.931 84 E HN 0.434 nan 8.360 nan 0.000 0.483 85 P HA -0.051 nan 4.420 nan 0.000 0.272 85 P C -0.057 177.153 177.300 -0.150 0.000 1.230 85 P CA 0.345 63.351 63.100 -0.156 0.000 0.788 85 P CB 0.187 31.783 31.700 -0.174 0.000 0.949 86 Y N 0.353 120.527 120.300 -0.209 0.000 2.430 86 Y HA 0.626 5.177 4.550 0.002 0.000 0.254 86 Y C 0.472 176.452 175.900 0.133 0.000 1.088 86 Y CA -0.533 57.502 58.100 -0.108 0.000 1.267 86 Y CB 0.480 38.855 38.460 -0.140 0.000 1.204 86 Y HN 0.158 nan 8.280 nan 0.000 0.515 87 I N 0.461 120.830 120.570 -0.335 0.000 2.918 87 I HA 0.602 4.774 4.170 0.003 0.000 0.301 87 I C -1.883 174.095 176.117 -0.232 0.000 1.312 87 I CA -1.199 60.006 61.300 -0.159 0.000 1.007 87 I CB 2.437 40.421 38.000 -0.025 0.000 1.281 87 I HN -0.220 nan 8.210 nan 0.000 0.440 88 V N 6.720 126.522 119.914 -0.186 0.000 2.495 88 V HA 0.684 4.806 4.120 0.003 0.000 0.298 88 V C -0.468 175.521 176.094 -0.176 0.000 1.031 88 V CA -0.476 61.674 62.300 -0.250 0.000 0.871 88 V CB 1.742 33.400 31.823 -0.275 0.000 0.988 88 V HN 0.517 nan 8.190 nan 0.000 0.432 89 V N 2.510 122.308 119.914 -0.194 0.000 3.130 89 V HA 0.981 5.103 4.120 0.003 0.000 0.310 89 V C 0.269 176.305 176.094 -0.097 0.000 1.158 89 V CA -0.132 62.132 62.300 -0.060 0.000 1.029 89 V CB 2.611 34.459 31.823 0.042 0.000 1.057 89 V HN 1.003 nan 8.190 nan 0.000 0.436 90 G N 0.582 109.376 108.800 -0.009 0.000 2.642 90 G HA2 0.608 4.570 3.960 0.003 0.000 0.293 90 G HA3 0.608 4.570 3.960 0.003 0.000 0.293 90 G C -1.620 173.286 174.900 0.009 0.000 1.341 90 G CA -0.592 44.495 45.100 -0.021 0.000 0.916 90 G HN 0.484 nan 8.290 nan 0.000 0.474 91 Q N -0.161 119.619 119.800 -0.034 0.000 2.327 91 Q HA 0.637 4.978 4.340 0.003 0.000 0.254 91 Q C 0.204 176.235 176.000 0.052 0.000 0.952 91 Q CA 0.350 56.135 55.803 -0.031 0.000 0.884 91 Q CB 1.381 30.054 28.738 -0.107 0.000 1.224 91 Q HN 0.464 nan 8.270 nan 0.000 0.422 92 S N 1.024 116.796 115.700 0.121 0.000 2.740 92 S HA 0.721 5.193 4.470 0.003 0.000 0.300 92 S C -1.364 173.353 174.600 0.194 0.000 1.147 92 S CA -0.716 57.606 58.200 0.204 0.000 0.871 92 S CB 0.842 64.287 63.200 0.409 0.000 1.173 92 S HN 0.487 nan 8.310 nan 0.000 0.510 93 L N 1.780 123.154 121.223 0.252 0.000 2.365 93 L HA 0.597 4.938 4.340 0.003 0.000 0.273 93 L C -1.287 175.771 176.870 0.313 0.000 1.000 93 L CA -0.565 54.405 54.840 0.217 0.000 0.819 93 L CB 1.376 43.544 42.059 0.181 0.000 1.284 93 L HN 0.353 nan 8.230 nan 0.000 0.418 94 L N 4.287 125.677 121.223 0.278 0.000 2.313 94 L HA 0.673 5.014 4.340 0.003 0.000 0.283 94 L C -0.186 176.802 176.870 0.197 0.000 1.013 94 L CA -0.841 54.157 54.840 0.264 0.000 0.816 94 L CB 1.927 44.134 42.059 0.246 0.000 1.236 94 L HN 0.434 nan 8.230 nan 0.000 0.419 95 V N 0.156 120.174 119.914 0.172 0.000 3.046 95 V HA 0.591 4.713 4.120 0.003 0.000 0.316 95 V C -0.188 175.979 176.094 0.121 0.000 1.104 95 V CA -1.070 61.307 62.300 0.130 0.000 1.006 95 V CB 2.090 33.984 31.823 0.117 0.000 1.058 95 V HN 0.576 nan 8.190 nan 0.000 0.440 96 K N 1.739 122.198 120.400 0.098 0.000 2.258 96 K HA 0.266 4.588 4.320 0.003 0.000 0.264 96 K C 0.190 176.843 176.600 0.089 0.000 1.007 96 K CA -0.148 56.197 56.287 0.095 0.000 0.941 96 K CB 0.614 33.160 32.500 0.077 0.000 0.966 96 K HN 0.815 nan 8.250 nan 0.000 0.480 97 K N 0.235 120.687 120.400 0.087 0.000 2.561 97 K HA -0.147 4.175 4.320 0.003 0.000 0.280 97 K C 0.989 177.622 176.600 0.055 0.000 0.975 97 K CA 1.464 57.791 56.287 0.067 0.000 1.024 97 K CB 0.008 32.538 32.500 0.052 0.000 0.883 97 K HN 0.902 nan 8.250 nan 0.000 0.496 98 G N 2.209 111.038 108.800 0.048 0.000 2.507 98 G HA2 -0.326 3.636 3.960 0.003 0.000 0.240 98 G HA3 -0.326 3.636 3.960 0.003 0.000 0.240 98 G C 0.745 175.672 174.900 0.046 0.000 1.119 98 G CA 0.412 45.536 45.100 0.041 0.000 0.664 98 G HN 0.543 nan 8.290 nan 0.000 0.516 99 L N 1.992 123.248 121.223 0.055 0.000 2.549 99 L HA 0.120 4.461 4.340 0.003 0.000 0.230 99 L C 2.610 179.518 176.870 0.063 0.000 1.162 99 L CA 2.411 57.285 54.840 0.057 0.000 0.834 99 L CB -0.119 41.978 42.059 0.063 0.000 0.947 99 L HN 0.660 nan 8.230 nan 0.000 0.452 100 E N -0.369 119.869 120.200 0.064 0.000 2.400 100 E HA -0.069 4.283 4.350 0.003 0.000 0.195 100 E C 0.273 176.903 176.600 0.050 0.000 1.012 100 E CA 0.057 56.496 56.400 0.065 0.000 0.875 100 E CB -0.106 29.638 29.700 0.073 0.000 0.859 100 E HN 0.364 nan 8.360 nan 0.000 0.498 101 K N 1.118 121.544 120.400 0.042 0.000 2.489 101 K HA 0.180 4.502 4.320 0.003 0.000 0.278 101 K C 0.579 177.197 176.600 0.030 0.000 1.000 101 K CA 0.815 57.122 56.287 0.033 0.000 1.012 101 K CB 0.206 32.723 32.500 0.028 0.000 0.903 101 K HN 0.307 nan 8.250 nan 0.000 0.485 102 G N 0.989 109.804 108.800 0.024 0.000 2.338 102 G HA2 -0.225 3.737 3.960 0.003 0.000 0.296 102 G HA3 -0.225 3.737 3.960 0.003 0.000 0.296 102 G C -0.159 174.753 174.900 0.020 0.000 1.040 102 G CA 0.497 45.608 45.100 0.019 0.000 1.004 102 G HN 0.582 nan 8.290 nan 0.000 0.509 103 V N -3.145 116.784 119.914 0.025 0.000 2.577 103 V HA 0.788 4.910 4.120 0.003 0.000 0.303 103 V C 0.681 176.788 176.094 0.021 0.000 1.042 103 V CA -0.603 61.712 62.300 0.026 0.000 0.872 103 V CB 1.803 33.654 31.823 0.047 0.000 0.998 103 V HN 0.161 nan 8.190 nan 0.000 0.423 104 K N 2.720 123.124 120.400 0.006 0.000 2.313 104 K HA 0.293 4.615 4.320 0.003 0.000 0.197 104 K C 0.837 177.438 176.600 0.002 0.000 1.061 104 K CA 1.030 57.318 56.287 0.001 0.000 0.980 104 K CB 0.749 33.242 32.500 -0.011 0.000 0.888 104 K HN 0.935 nan 8.250 nan 0.000 0.502 105 S N -1.273 114.418 115.700 -0.014 0.000 2.732 105 S HA 0.114 4.586 4.470 0.003 0.000 0.293 105 S C 0.796 175.407 174.600 0.018 0.000 1.159 105 S CA -0.838 57.351 58.200 -0.019 0.000 0.847 105 S CB 0.260 63.384 63.200 -0.127 0.000 1.169 105 S HN 0.298 nan 8.310 nan 0.000 0.501 106 Y N 0.323 120.630 120.300 0.011 0.000 2.403 106 Y HA 0.232 4.783 4.550 0.003 0.000 0.291 106 Y C 1.773 177.677 175.900 0.006 0.000 1.143 106 Y CA 1.197 59.316 58.100 0.032 0.000 1.257 106 Y CB -0.364 38.077 38.460 -0.033 0.000 0.984 106 Y HN 0.568 nan 8.280 nan 0.000 0.550 107 K N 0.548 120.577 120.400 -0.618 0.000 2.155 107 K HA -0.101 4.221 4.320 0.003 0.000 0.203 107 K C 1.143 177.649 176.600 -0.156 0.000 1.052 107 K CA 1.189 57.144 56.287 -0.553 0.000 0.948 107 K CB -0.070 32.057 32.500 -0.620 0.000 0.728 107 K HN 0.350 nan 8.250 nan 0.000 0.448 108 D N 0.423 120.772 120.400 -0.085 0.000 2.403 108 D HA -0.114 4.528 4.640 0.003 0.000 0.227 108 D C 0.706 177.045 176.300 0.065 0.000 0.995 108 D CA 0.776 54.773 54.000 -0.005 0.000 0.928 108 D CB 0.258 41.059 40.800 0.002 0.000 0.887 108 D HN 0.057 nan 8.370 nan 0.000 0.529 109 L N -0.123 121.183 121.223 0.139 0.000 2.766 109 L HA 0.129 4.471 4.340 0.003 0.000 0.242 109 L C 1.001 178.037 176.870 0.277 0.000 1.136 109 L CA 0.339 55.310 54.840 0.218 0.000 0.933 109 L CB 0.467 42.700 42.059 0.290 0.000 1.241 109 L HN -0.264 nan 8.230 nan 0.000 0.522 110 D N 0.117 120.670 120.400 0.254 0.000 2.310 110 D HA -0.085 4.557 4.640 0.003 0.000 0.212 110 D C 0.521 176.917 176.300 0.160 0.000 0.965 110 D CA 0.512 54.674 54.000 0.269 0.000 0.879 110 D CB 0.131 41.045 40.800 0.191 0.000 0.921 110 D HN 0.088 nan 8.370 nan 0.000 0.510 111 K N 1.031 121.496 120.400 0.107 0.000 2.548 111 K HA -0.090 4.232 4.320 0.003 0.000 0.277 111 K C -1.751 174.889 176.600 0.065 0.000 1.001 111 K CA -0.022 56.308 56.287 0.071 0.000 1.102 111 K CB 0.208 32.741 32.500 0.055 0.000 0.848 111 K HN 0.080 nan 8.250 nan 0.000 0.487 112 P HA -0.144 nan 4.420 nan 0.000 0.229 112 P C 0.742 178.062 177.300 0.033 0.000 1.160 112 P CA 0.677 63.803 63.100 0.043 0.000 0.777 112 P CB 0.277 31.999 31.700 0.037 0.000 0.814 113 E N 0.367 120.587 120.200 0.033 0.000 2.086 113 E HA -0.161 4.190 4.350 0.003 0.000 0.205 113 E C 0.728 177.344 176.600 0.027 0.000 1.027 113 E CA 0.917 57.334 56.400 0.029 0.000 0.830 113 E CB -0.768 28.950 29.700 0.030 0.000 0.751 113 E HN 0.283 nan 8.360 nan 0.000 0.456 114 L N 1.174 122.415 121.223 0.031 0.000 2.456 114 L HA 0.038 4.380 4.340 0.003 0.000 0.272 114 L C 0.293 177.167 176.870 0.006 0.000 1.189 114 L CA 0.162 55.015 54.840 0.022 0.000 0.846 114 L CB 0.819 42.895 42.059 0.029 0.000 1.111 114 L HN -0.071 nan 8.230 nan 0.000 0.475 115 T N 3.741 118.295 114.554 -0.001 0.000 2.797 115 T HA 0.600 4.952 4.350 0.003 0.000 0.279 115 T C -0.584 174.095 174.700 -0.035 0.000 0.991 115 T CA -0.497 61.598 62.100 -0.008 0.000 0.979 115 T CB 1.766 70.645 68.868 0.018 0.000 0.943 115 T HN 0.359 nan 8.240 nan 0.000 0.444 116 L N 4.229 125.406 121.223 -0.076 0.000 2.381 116 L HA 0.825 5.167 4.340 0.003 0.000 0.274 116 L C -0.873 175.952 176.870 -0.076 0.000 0.988 116 L CA -0.834 53.927 54.840 -0.132 0.000 0.824 116 L CB 1.530 43.385 42.059 -0.339 0.000 1.263 116 L HN 0.591 nan 8.230 nan 0.000 0.410 117 V N 1.295 121.205 119.914 -0.007 0.000 2.680 117 V HA 0.906 5.028 4.120 0.003 0.000 0.309 117 V C -0.326 175.791 176.094 0.038 0.000 1.052 117 V CA -0.049 62.310 62.300 0.099 0.000 0.908 117 V CB 1.404 33.392 31.823 0.274 0.000 1.001 117 V HN 0.931 nan 8.190 nan 0.000 0.431 118 T N 1.766 116.342 114.554 0.037 0.000 2.681 118 T HA 0.404 4.755 4.350 0.003 0.000 0.296 118 T C -0.929 173.834 174.700 0.105 0.000 1.157 118 T CA -0.690 61.386 62.100 -0.040 0.000 1.025 118 T CB 1.961 70.669 68.868 -0.267 0.000 1.441 118 T HN 1.158 nan 8.240 nan 0.000 0.504 119 K N 0.877 121.324 120.400 0.078 0.000 2.202 119 K HA 0.352 4.674 4.320 0.003 0.000 0.264 119 K C -0.627 175.980 176.600 0.012 0.000 1.010 119 K CA -0.461 55.881 56.287 0.091 0.000 0.940 119 K CB 0.418 32.959 32.500 0.068 0.000 0.983 119 K HN 0.475 nan 8.250 nan 0.000 0.475 120 F N 1.734 121.644 119.950 -0.068 0.000 2.429 120 F HA 0.288 4.817 4.527 0.003 0.000 0.348 120 F C 1.002 176.739 175.800 -0.105 0.000 1.109 120 F CA 1.078 59.016 58.000 -0.103 0.000 1.232 120 F CB 0.682 39.648 39.000 -0.056 0.000 1.157 120 F HN 0.867 nan 8.300 nan 0.000 0.564 121 G N 3.785 111.847 108.800 -1.231 0.000 2.366 121 G HA2 -0.139 3.823 3.960 0.003 0.000 0.299 121 G HA3 -0.139 3.823 3.960 0.003 0.000 0.299 121 G C -0.796 173.965 174.900 -0.231 0.000 1.020 121 G CA 0.334 44.970 45.100 -0.773 0.000 1.026 121 G HN 0.869 nan 8.290 nan 0.000 0.512 122 V N -0.868 118.795 119.914 -0.419 0.000 3.078 122 V HA 0.615 4.737 4.120 0.003 0.000 0.311 122 V C 1.660 177.621 176.094 -0.222 0.000 1.138 122 V CA 0.486 62.589 62.300 -0.327 0.000 1.007 122 V CB 1.728 33.212 31.823 -0.565 0.000 1.045 122 V HN 0.390 nan 8.190 nan 0.000 0.432 123 S N 2.096 117.680 115.700 -0.195 0.000 2.408 123 S HA -0.308 4.164 4.470 0.003 0.000 0.241 123 S C 1.920 176.389 174.600 -0.218 0.000 1.080 123 S CA 2.628 60.745 58.200 -0.137 0.000 1.109 123 S CB -0.338 62.684 63.200 -0.296 0.000 0.966 123 S HN 1.063 nan 8.310 nan 0.000 0.449 124 A N 0.762 123.311 122.820 -0.450 0.000 1.902 124 A HA -0.158 4.164 4.320 0.003 0.000 0.217 124 A C 2.080 179.470 177.584 -0.324 0.000 1.181 124 A CA 1.711 53.501 52.037 -0.412 0.000 0.623 124 A CB -0.638 18.028 19.000 -0.557 0.000 0.818 124 A HN 0.589 nan 8.150 nan 0.000 0.443 125 E N -1.042 118.903 120.200 -0.425 0.000 2.085 125 E HA -0.223 4.128 4.350 0.003 0.000 0.194 125 E C 1.811 178.132 176.600 -0.464 0.000 0.994 125 E CA 1.637 57.740 56.400 -0.494 0.000 0.801 125 E CB -0.211 29.056 29.700 -0.721 0.000 0.743 125 E HN 0.777 nan 8.360 nan 0.000 0.453 126 Y N 0.172 120.363 120.300 -0.181 0.000 2.200 126 Y HA -0.093 4.460 4.550 0.005 0.000 0.290 126 Y C 2.383 178.218 175.900 -0.109 0.000 1.137 126 Y CA 0.909 58.930 58.100 -0.132 0.000 1.163 126 Y CB -0.787 37.598 38.460 -0.124 0.000 0.988 126 Y HN 0.095 nan 8.280 nan 0.000 0.518 127 A N 0.565 123.387 122.820 0.004 0.000 1.845 127 A HA -0.149 4.173 4.320 0.003 0.000 0.215 127 A C 2.501 180.067 177.584 -0.029 0.000 1.195 127 A CA 2.091 54.102 52.037 -0.044 0.000 0.616 127 A CB -1.411 17.532 19.000 -0.095 0.000 0.832 127 A HN 0.399 nan 8.150 nan 0.000 0.443 128 A N -0.345 122.465 122.820 -0.017 0.000 1.948 128 A HA -0.236 4.086 4.320 0.003 0.000 0.220 128 A C 2.089 179.742 177.584 0.115 0.000 1.177 128 A CA 2.132 54.242 52.037 0.122 0.000 0.636 128 A CB -0.483 18.508 19.000 -0.014 0.000 0.815 128 A HN 0.592 nan 8.150 nan 0.000 0.449 129 K N -0.987 119.422 120.400 0.016 0.000 2.148 129 K HA -0.055 4.267 4.320 0.003 0.000 0.204 129 K C 2.354 178.973 176.600 0.033 0.000 1.050 129 K CA 1.180 57.482 56.287 0.024 0.000 0.942 129 K CB -0.114 32.383 32.500 -0.005 0.000 0.724 129 K HN 0.414 nan 8.250 nan 0.000 0.446 130 R N 0.239 120.746 120.500 0.013 0.000 2.055 130 R HA -0.058 4.284 4.340 0.003 0.000 0.228 130 R C 2.108 178.379 176.300 -0.049 0.000 1.143 130 R CA 1.066 57.159 56.100 -0.012 0.000 0.945 130 R CB -0.298 29.985 30.300 -0.028 0.000 0.841 130 R HN 0.018 nan 8.270 nan 0.000 0.429 131 L N -0.287 120.862 121.223 -0.124 0.000 2.093 131 L HA -0.033 4.309 4.340 0.003 0.000 0.208 131 L C 0.314 176.967 176.870 -0.362 0.000 1.085 131 L CA 1.479 56.108 54.840 -0.351 0.000 0.755 131 L CB -0.256 41.378 42.059 -0.708 0.000 0.904 131 L HN -0.040 nan 8.230 nan 0.000 0.435 132 F N -0.457 119.480 119.950 -0.022 0.000 2.415 132 F HA 0.312 4.840 4.527 0.003 0.000 0.348 132 F C 1.333 177.149 175.800 0.028 0.000 1.119 132 F CA -0.481 57.539 58.000 0.033 0.000 1.069 132 F CB 0.988 39.993 39.000 0.009 0.000 1.124 132 F HN -0.200 nan 8.300 nan 0.000 0.472 133 K N 1.833 122.345 120.400 0.188 0.000 2.403 133 K HA 0.201 4.523 4.320 0.003 0.000 0.199 133 K C 0.583 177.246 176.600 0.106 0.000 1.199 133 K CA 0.519 56.871 56.287 0.109 0.000 0.924 133 K CB 0.019 32.560 32.500 0.067 0.000 1.137 133 K HN 0.524 nan 8.250 nan 0.000 0.510 134 N N 1.037 119.817 118.700 0.134 0.000 2.454 134 N HA 0.092 4.833 4.740 0.003 0.000 0.177 134 N C 0.378 175.948 175.510 0.100 0.000 1.049 134 N CA 0.126 53.237 53.050 0.103 0.000 0.887 134 N CB 0.381 38.925 38.487 0.094 0.000 1.095 134 N HN 0.047 nan 8.380 nan 0.000 0.446 135 A N 1.198 124.102 122.820 0.140 0.000 2.351 135 A HA 0.217 4.539 4.320 0.003 0.000 0.257 135 A C 0.005 177.603 177.584 0.023 0.000 1.087 135 A CA -0.229 51.850 52.037 0.071 0.000 0.798 135 A CB 0.324 19.342 19.000 0.031 0.000 1.033 135 A HN 0.109 nan 8.150 nan 0.000 0.488 136 K N 0.330 120.730 120.400 -0.000 0.000 2.416 136 K HA 0.257 4.578 4.320 0.003 0.000 0.283 136 K C -0.953 175.624 176.600 -0.039 0.000 1.037 136 K CA 0.120 56.402 56.287 -0.009 0.000 0.995 136 K CB 0.401 32.901 32.500 -0.000 0.000 0.938 136 K HN 0.495 nan 8.250 nan 0.000 0.475 137 L N 4.503 125.703 121.223 -0.037 0.000 2.298 137 L HA 0.300 4.642 4.340 0.003 0.000 0.284 137 L C -0.956 175.885 176.870 -0.050 0.000 1.013 137 L CA -0.042 54.762 54.840 -0.060 0.000 0.824 137 L CB 0.700 42.717 42.059 -0.070 0.000 1.221 137 L HN 0.422 nan 8.230 nan 0.000 0.418 138 K N 2.692 123.069 120.400 -0.039 0.000 2.259 138 K HA 0.727 5.049 4.320 0.003 0.000 0.249 138 K C -0.731 175.798 176.600 -0.118 0.000 0.942 138 K CA -0.711 55.525 56.287 -0.084 0.000 0.816 138 K CB 2.152 34.631 32.500 -0.035 0.000 1.155 138 K HN 0.693 nan 8.250 nan 0.000 0.428 139 T N -1.113 113.251 114.554 -0.317 0.000 2.893 139 T HA 0.617 4.969 4.350 0.003 0.000 0.291 139 T C -1.097 173.274 174.700 -0.549 0.000 1.028 139 T CA -0.705 61.266 62.100 -0.215 0.000 0.995 139 T CB 0.703 69.590 68.868 0.031 0.000 1.051 139 T HN 0.420 nan 8.240 nan 0.000 0.470 140 Y N 0.120 120.466 120.300 0.076 0.000 2.524 140 Y HA 0.371 4.922 4.550 0.003 0.000 0.347 140 Y C 0.843 176.787 175.900 0.074 0.000 1.005 140 Y CA -1.198 56.933 58.100 0.051 0.000 1.025 140 Y CB 1.788 40.267 38.460 0.032 0.000 1.275 140 Y HN 0.605 nan 8.280 nan 0.000 0.460 141 D N 0.459 120.980 120.400 0.201 0.000 2.221 141 D HA -0.092 4.550 4.640 0.003 0.000 0.204 141 D C 0.637 177.023 176.300 0.144 0.000 0.982 141 D CA 1.694 55.786 54.000 0.153 0.000 0.857 141 D CB 0.082 40.946 40.800 0.106 0.000 0.934 141 D HN 0.578 nan 8.370 nan 0.000 0.475 142 T N -3.072 111.562 114.554 0.132 0.000 2.906 142 T HA 0.397 4.749 4.350 0.003 0.000 0.295 142 T C 0.783 175.489 174.700 0.010 0.000 1.061 142 T CA -0.834 61.308 62.100 0.071 0.000 1.000 142 T CB 2.580 71.487 68.868 0.064 0.000 1.103 142 T HN -0.351 nan 8.240 nan 0.000 0.486 143 E N 1.392 121.534 120.200 -0.096 0.000 2.070 143 E HA -0.063 4.288 4.350 0.003 0.000 0.197 143 E C 2.306 178.754 176.600 -0.255 0.000 1.004 143 E CA 1.949 58.166 56.400 -0.305 0.000 0.805 143 E CB -0.527 28.750 29.700 -0.705 0.000 0.744 143 E HN 0.822 nan 8.360 nan 0.000 0.451 144 A N 0.598 123.371 122.820 -0.078 0.000 1.968 144 A HA -0.157 4.165 4.320 0.003 0.000 0.217 144 A C 1.863 179.380 177.584 -0.111 0.000 1.169 144 A CA 1.207 53.225 52.037 -0.032 0.000 0.638 144 A CB -0.275 18.773 19.000 0.079 0.000 0.812 144 A HN 0.167 nan 8.150 nan 0.000 0.446 145 E N -0.294 119.844 120.200 -0.104 0.000 2.208 145 E HA -0.008 4.343 4.350 0.003 0.000 0.193 145 E C 2.167 178.551 176.600 -0.359 0.000 0.988 145 E CA 0.655 56.948 56.400 -0.178 0.000 0.828 145 E CB -0.146 29.498 29.700 -0.093 0.000 0.763 145 E HN 0.641 nan 8.360 nan 0.000 0.478 146 A N 0.800 123.467 122.820 -0.256 0.000 1.855 146 A HA -0.110 4.212 4.320 0.003 0.000 0.213 146 A C 2.481 179.887 177.584 -0.297 0.000 1.195 146 A CA 1.164 53.093 52.037 -0.180 0.000 0.610 146 A CB -0.626 18.535 19.000 0.267 0.000 0.837 146 A HN 0.154 nan 8.150 nan 0.000 0.444 147 V N -1.128 118.397 119.914 -0.648 0.000 2.407 147 V HA -0.279 3.842 4.120 0.003 0.000 0.248 147 V C 2.382 178.280 176.094 -0.326 0.000 1.055 147 V CA 1.829 63.699 62.300 -0.717 0.000 1.049 147 V CB -1.293 29.823 31.823 -1.178 0.000 0.662 147 V HN 0.454 nan 8.190 nan 0.000 0.455 148 Q N 0.444 120.094 119.800 -0.250 0.000 2.197 148 Q HA -0.252 4.090 4.340 0.003 0.000 0.211 148 Q C 2.343 178.247 176.000 -0.160 0.000 0.993 148 Q CA 2.074 57.779 55.803 -0.163 0.000 0.883 148 Q CB -0.438 28.204 28.738 -0.160 0.000 0.916 148 Q HN 0.734 nan 8.270 nan 0.000 0.418 149 E N -0.088 119.984 120.200 -0.215 0.000 2.118 149 E HA -0.128 4.223 4.350 0.003 0.000 0.195 149 E C 2.092 178.652 176.600 -0.066 0.000 0.992 149 E CA 1.158 57.469 56.400 -0.149 0.000 0.804 149 E CB -0.560 29.036 29.700 -0.173 0.000 0.741 149 E HN 0.314 nan 8.360 nan 0.000 0.458 150 V N 0.631 120.510 119.914 -0.057 0.000 2.407 150 V HA -0.116 4.005 4.120 0.003 0.000 0.245 150 V C 2.253 178.344 176.094 -0.005 0.000 1.041 150 V CA 0.910 63.205 62.300 -0.009 0.000 1.040 150 V CB -0.335 31.504 31.823 0.028 0.000 0.671 150 V HN 0.155 nan 8.190 nan 0.000 0.455 151 L N 0.966 122.172 121.223 -0.029 0.000 2.127 151 L HA -0.161 4.180 4.340 0.003 0.000 0.211 151 L C 2.309 179.152 176.870 -0.045 0.000 1.089 151 L CA 1.920 56.740 54.840 -0.033 0.000 0.757 151 L CB -0.681 41.342 42.059 -0.061 0.000 0.899 151 L HN 0.413 nan 8.230 nan 0.000 0.434 152 N N -0.042 118.628 118.700 -0.050 0.000 2.463 152 N HA 0.005 4.746 4.740 0.003 0.000 0.181 152 N C 1.248 176.749 175.510 -0.015 0.000 1.078 152 N CA 0.996 54.021 53.050 -0.041 0.000 0.902 152 N CB 0.228 38.682 38.487 -0.054 0.000 0.970 152 N HN 0.347 nan 8.380 nan 0.000 0.451 153 G N 1.028 109.826 108.800 -0.003 0.000 2.225 153 G HA2 -0.289 3.673 3.960 0.003 0.000 0.264 153 G HA3 -0.289 3.673 3.960 0.003 0.000 0.264 153 G C 0.670 175.577 174.900 0.011 0.000 1.060 153 G CA 0.306 45.414 45.100 0.012 0.000 0.833 153 G HN 0.361 nan 8.290 nan 0.000 0.498 154 K N -0.823 119.580 120.400 0.005 0.000 2.374 154 K HA 0.571 4.893 4.320 0.003 0.000 0.202 154 K C 0.820 177.436 176.600 0.028 0.000 1.040 154 K CA 0.763 57.059 56.287 0.015 0.000 1.085 154 K CB 1.182 33.687 32.500 0.009 0.000 0.873 154 K HN 0.928 nan 8.250 nan 0.000 0.539 155 A N 1.106 123.941 122.820 0.024 0.000 2.609 155 A HA 0.453 4.774 4.320 0.003 0.000 0.291 155 A C -1.527 176.076 177.584 0.031 0.000 1.096 155 A CA -0.888 51.169 52.037 0.034 0.000 0.684 155 A CB 1.263 20.293 19.000 0.049 0.000 1.282 155 A HN -0.027 nan 8.150 nan 0.000 0.412 159 I N 6.649 126.769 120.570 -0.750 0.000 2.465 159 I HA 0.787 4.959 4.170 0.003 0.000 0.291 159 I C -1.924 173.805 176.117 -0.646 0.000 1.014 159 I CA -0.580 60.421 61.300 -0.498 0.000 1.093 159 I CB 1.540 39.349 38.000 -0.318 0.000 1.267 159 I HN 0.666 nan 8.210 nan 0.000 0.431 160 F N 4.253 123.895 119.950 -0.514 0.000 2.878 160 F HA 0.216 4.745 4.527 0.004 0.000 0.322 160 F C -1.210 174.502 175.800 -0.146 0.000 1.154 160 F CA -0.793 56.934 58.000 -0.456 0.000 0.896 160 F CB 0.878 39.492 39.000 -0.643 0.000 1.313 160 F HN 0.408 nan 8.300 nan 0.000 0.451 161 D N 3.004 123.220 120.400 -0.307 0.000 2.648 161 D HA -0.015 4.627 4.640 0.003 0.000 0.229 161 D C 1.178 177.740 176.300 0.437 0.000 1.119 161 D CA 0.737 54.781 54.000 0.074 0.000 0.850 161 D CB 0.533 41.400 40.800 0.112 0.000 1.169 161 D HN 0.635 nan 8.370 nan 0.000 0.489 162 L N 4.743 126.174 121.223 0.347 0.000 2.079 162 L HA -0.103 4.238 4.340 0.003 0.000 0.210 162 L C -0.962 176.191 176.870 0.471 0.000 1.081 162 L CA 1.287 56.371 54.840 0.408 0.000 0.752 162 L CB -0.434 41.817 42.059 0.320 0.000 0.896 162 L HN 0.401 nan 8.230 nan 0.000 0.433 163 P HA -0.148 nan 4.420 nan 0.000 0.225 163 P C 1.286 178.894 177.300 0.513 0.000 1.156 163 P CA 1.032 64.451 63.100 0.533 0.000 0.787 163 P CB -0.109 32.010 31.700 0.699 0.000 0.802 164 F N 1.211 121.486 119.950 0.541 0.000 2.075 164 F HA -0.218 4.311 4.527 0.003 0.000 0.297 164 F C 1.875 177.863 175.800 0.313 0.000 1.113 164 F CA 1.562 59.849 58.000 0.479 0.000 1.218 164 F CB -0.621 38.739 39.000 0.601 0.000 0.984 164 F HN -0.172 nan 8.300 nan 0.000 0.472 165 N N 0.661 119.679 118.700 0.531 0.000 2.061 165 N HA -0.209 4.533 4.740 0.003 0.000 0.193 165 N C 2.150 177.615 175.510 -0.075 0.000 1.030 165 N CA 1.841 54.988 53.050 0.161 0.000 0.856 165 N CB -1.139 37.301 38.487 -0.077 0.000 1.023 165 N HN 0.442 nan 8.380 nan 0.000 0.424 166 V N 0.648 120.563 119.914 0.002 0.000 2.427 166 V HA -0.050 4.071 4.120 0.003 0.000 0.248 166 V C 2.135 178.276 176.094 0.079 0.000 1.051 166 V CA 2.002 64.339 62.300 0.061 0.000 1.048 166 V CB -0.736 31.209 31.823 0.203 0.000 0.666 166 V HN 0.256 nan 8.190 nan 0.000 0.456 167 A N -0.441 122.439 122.820 0.100 0.000 1.930 167 A HA 0.066 4.388 4.320 0.003 0.000 0.217 167 A C 1.351 178.913 177.584 -0.036 0.000 1.175 167 A CA 1.073 53.178 52.037 0.114 0.000 0.627 167 A CB -0.647 18.504 19.000 0.252 0.000 0.815 167 A HN 0.694 nan 8.150 nan 0.000 0.443 171 Q N 0.138 119.756 119.800 -0.304 0.000 2.049 171 Q HA 0.147 4.489 4.340 0.003 0.000 0.198 171 Q C 1.596 177.398 176.000 -0.330 0.000 0.971 171 Q CA 1.854 57.447 55.803 -0.350 0.000 0.833 171 Q CB -0.159 28.329 28.738 -0.417 0.000 0.896 171 Q HN 0.578 nan 8.270 nan 0.000 0.434 172 K N -0.716 119.414 120.400 -0.449 0.000 2.567 172 K HA 0.208 4.530 4.320 0.003 0.000 0.199 172 K C 2.047 178.579 176.600 -0.113 0.000 1.412 172 K CA 0.400 56.477 56.287 -0.351 0.000 1.020 172 K CB 0.268 32.425 32.500 -0.572 0.000 1.487 172 K HN 0.236 nan 8.250 nan 0.000 0.531 173 G N 3.025 111.744 108.800 -0.135 0.000 2.448 173 G HA2 -0.293 3.669 3.960 0.003 0.000 0.219 173 G HA3 -0.293 3.669 3.960 0.003 0.000 0.219 173 G C 1.492 176.507 174.900 0.192 0.000 1.127 173 G CA 0.877 46.085 45.100 0.180 0.000 0.766 173 G HN 0.316 nan 8.290 nan 0.000 0.552 174 Q N 0.618 120.472 119.800 0.090 0.000 2.133 174 Q HA -0.113 4.229 4.340 0.003 0.000 0.208 174 Q C 2.395 178.397 176.000 0.004 0.000 0.991 174 Q CA 2.120 57.952 55.803 0.048 0.000 0.867 174 Q CB -1.162 27.577 28.738 0.001 0.000 0.911 174 Q HN 0.339 nan 8.270 nan 0.000 0.417 175 G N -1.119 107.643 108.800 -0.064 0.000 2.551 175 G HA2 -0.036 3.926 3.960 0.003 0.000 0.216 175 G HA3 -0.036 3.926 3.960 0.003 0.000 0.216 175 G C 0.554 175.202 174.900 -0.421 0.000 1.137 175 G CA 0.484 45.369 45.100 -0.358 0.000 0.798 175 G HN 0.466 nan 8.290 nan 0.000 0.536 176 Y N -1.271 119.044 120.300 0.024 0.000 2.581 176 Y HA 0.471 5.023 4.550 0.003 0.000 0.271 176 Y C 0.670 176.605 175.900 0.058 0.000 1.100 176 Y CA -0.715 57.406 58.100 0.035 0.000 1.281 176 Y CB 0.440 38.918 38.460 0.029 0.000 1.237 176 Y HN -0.066 nan 8.280 nan 0.000 0.514 177 L N -0.591 120.779 121.223 0.245 0.000 2.298 177 L HA 0.662 5.004 4.340 0.003 0.000 0.268 177 L C -0.656 176.313 176.870 0.165 0.000 1.010 177 L CA -1.414 53.543 54.840 0.194 0.000 0.812 177 L CB 1.887 44.078 42.059 0.219 0.000 1.331 177 L HN -0.313 nan 8.230 nan 0.000 0.450 178 V N -0.391 119.624 119.914 0.168 0.000 2.686 178 V HA 0.276 4.398 4.120 0.003 0.000 0.306 178 V C -1.077 175.161 176.094 0.240 0.000 1.065 178 V CA -0.765 61.641 62.300 0.176 0.000 0.894 178 V CB 1.516 33.416 31.823 0.128 0.000 1.004 178 V HN 0.661 nan 8.190 nan 0.000 0.424 179 H N 5.200 124.350 119.070 0.134 0.000 3.004 179 H HA 0.393 4.950 4.556 0.003 0.000 0.267 179 H C -0.406 175.000 175.328 0.129 0.000 1.165 179 H CA -0.459 55.678 56.048 0.149 0.000 1.450 179 H CB 0.385 30.241 29.762 0.157 0.000 1.488 179 H HN 0.546 nan 8.280 nan 0.000 0.478 180 L N 5.666 126.994 121.223 0.175 0.000 2.385 180 L HA 0.075 4.417 4.340 0.003 0.000 0.285 180 L C 0.532 177.341 176.870 -0.101 0.000 1.125 180 L CA -0.172 54.690 54.840 0.037 0.000 0.890 180 L CB 0.280 42.406 42.059 0.112 0.000 1.251 180 L HN 0.737 nan 8.230 nan 0.000 0.445 181 D N -0.798 119.406 120.400 -0.327 0.000 2.342 181 D HA -0.026 4.615 4.640 0.003 0.000 0.221 181 D C 0.398 176.639 176.300 -0.098 0.000 1.101 181 D CA -0.306 53.435 54.000 -0.433 0.000 0.837 181 D CB 0.017 40.391 40.800 -0.711 0.000 0.938 181 D HN 0.210 nan 8.370 nan 0.000 0.508 182 T N 0.555 115.094 114.554 -0.024 0.000 2.902 182 T HA 0.091 4.443 4.350 0.003 0.000 0.301 182 T C 0.297 175.028 174.700 0.051 0.000 1.012 182 T CA -0.327 61.790 62.100 0.028 0.000 1.151 182 T CB 1.024 69.924 68.868 0.053 0.000 0.946 182 T HN 0.174 nan 8.240 nan 0.000 0.542 183 S N 2.547 118.279 115.700 0.053 0.000 2.531 183 S HA 0.208 4.679 4.470 0.003 0.000 0.279 183 S C 0.919 175.543 174.600 0.039 0.000 1.305 183 S CA -0.797 57.435 58.200 0.054 0.000 1.058 183 S CB -0.117 63.116 63.200 0.054 0.000 0.899 183 S HN 0.623 nan 8.310 nan 0.000 0.493 184 L N 4.017 125.245 121.223 0.009 0.000 2.731 184 L HA 0.267 4.609 4.340 0.003 0.000 0.240 184 L C 0.785 177.621 176.870 -0.056 0.000 1.120 184 L CA -0.269 54.547 54.840 -0.041 0.000 0.913 184 L CB -0.189 41.791 42.059 -0.131 0.000 1.213 184 L HN 0.688 nan 8.230 nan 0.000 0.515 185 T N -3.733 110.804 114.554 -0.028 0.000 2.831 185 T HA 0.434 4.786 4.350 0.003 0.000 0.287 185 T C -1.465 173.264 174.700 0.048 0.000 1.070 185 T CA -0.559 61.532 62.100 -0.014 0.000 1.010 185 T CB 2.158 70.989 68.868 -0.062 0.000 1.264 185 T HN -0.034 nan 8.240 nan 0.000 0.532 186 Y N 0.390 120.651 120.300 -0.065 0.000 2.376 186 Y HA 0.543 5.094 4.550 0.002 0.000 0.326 186 Y C -0.612 175.241 175.900 -0.077 0.000 0.970 186 Y CA -0.708 57.355 58.100 -0.062 0.000 1.248 186 Y CB 1.077 39.502 38.460 -0.059 0.000 1.117 186 Y HN 0.770 nan 8.280 nan 0.000 0.476 187 E N 8.680 128.566 120.200 -0.524 0.000 2.593 187 E HA 0.251 4.602 4.350 0.003 0.000 0.232 187 E C -2.709 173.627 176.600 -0.439 0.000 1.026 187 E CA -2.315 53.864 56.400 -0.369 0.000 0.772 187 E CB 1.072 30.638 29.700 -0.223 0.000 1.310 187 E HN 0.405 nan 8.360 nan 0.000 0.413 188 P HA 0.072 nan 4.420 nan 0.000 0.271 188 P C -0.743 176.381 177.300 -0.294 0.000 1.216 188 P CA -0.442 62.434 63.100 -0.375 0.000 0.771 188 P CB 0.944 32.485 31.700 -0.266 0.000 0.864 189 L N 3.381 124.429 121.223 -0.291 0.000 2.307 189 L HA 0.729 5.071 4.340 0.003 0.000 0.284 189 L C 0.818 177.580 176.870 -0.179 0.000 1.023 189 L CA 0.065 54.761 54.840 -0.241 0.000 0.810 189 L CB 1.181 43.047 42.059 -0.320 0.000 1.231 189 L HN 0.574 nan 8.230 nan 0.000 0.423 190 G N 1.796 110.655 108.800 0.098 0.000 2.642 190 G HA2 0.511 4.473 3.960 0.003 0.000 0.293 190 G HA3 0.511 4.473 3.960 0.003 0.000 0.293 190 G C -1.885 173.379 174.900 0.607 0.000 1.341 190 G CA -0.504 44.765 45.100 0.282 0.000 0.916 190 G HN 0.291 nan 8.290 nan 0.000 0.474 191 W N 0.525 122.123 121.300 0.496 0.000 2.315 191 W HA 0.641 5.303 4.660 0.003 0.000 0.316 191 W C 0.396 177.031 176.519 0.193 0.000 1.211 191 W CA -1.193 56.317 57.345 0.274 0.000 1.201 191 W CB 1.010 30.524 29.460 0.090 0.000 1.184 191 W HN 0.659 nan 8.180 nan 0.000 0.544 192 A N 4.732 127.685 122.820 0.222 0.000 2.294 192 A HA 0.943 5.265 4.320 0.003 0.000 0.330 192 A C -0.564 177.011 177.584 -0.015 0.000 1.133 192 A CA -0.598 51.320 52.037 -0.197 0.000 0.836 192 A CB 1.078 19.770 19.000 -0.514 0.000 1.190 192 A HN 0.675 nan 8.150 nan 0.000 0.492 193 I N -1.990 118.541 120.570 -0.066 0.000 3.181 193 I HA 0.584 4.756 4.170 0.003 0.000 0.311 193 I C -0.631 175.484 176.117 -0.003 0.000 1.287 193 I CA -1.318 60.013 61.300 0.052 0.000 0.958 193 I CB 2.210 40.307 38.000 0.161 0.000 1.294 193 I HN 0.725 nan 8.210 nan 0.000 0.467 194 K N 1.794 122.214 120.400 0.034 0.000 2.098 194 K HA 0.506 4.828 4.320 0.003 0.000 0.257 194 K C -0.751 175.860 176.600 0.018 0.000 0.999 194 K CA -0.870 55.413 56.287 -0.006 0.000 0.924 194 K CB 1.118 33.600 32.500 -0.028 0.000 1.028 194 K HN 0.497 nan 8.250 nan 0.000 0.466 195 K N -0.166 120.234 120.400 -0.001 0.000 2.230 195 K HA 0.160 4.481 4.320 0.003 0.000 0.253 195 K C 0.769 177.383 176.600 0.023 0.000 1.008 195 K CA 0.763 57.057 56.287 0.012 0.000 0.910 195 K CB 0.368 32.868 32.500 0.001 0.000 0.994 195 K HN 0.939 nan 8.250 nan 0.000 0.495 196 G N 0.927 109.746 108.800 0.031 0.000 2.157 196 G HA2 -0.221 3.741 3.960 0.003 0.000 0.248 196 G HA3 -0.221 3.741 3.960 0.003 0.000 0.248 196 G C -0.440 174.488 174.900 0.047 0.000 0.979 196 G CA 0.255 45.374 45.100 0.031 0.000 0.650 196 G HN 0.641 nan 8.290 nan 0.000 0.529 197 D N 0.392 120.835 120.400 0.073 0.000 2.460 197 D HA 0.466 5.107 4.640 0.003 0.000 0.268 197 D C -0.376 176.009 176.300 0.142 0.000 1.153 197 D CA -1.765 52.301 54.000 0.110 0.000 0.929 197 D CB 1.270 42.156 40.800 0.143 0.000 1.015 197 D HN 0.168 nan 8.370 nan 0.000 0.502 198 P HA -0.034 nan 4.420 nan 0.000 0.220 198 P C 0.749 178.143 177.300 0.156 0.000 1.152 198 P CA 0.491 63.660 63.100 0.116 0.000 0.812 198 P CB 0.752 32.504 31.700 0.087 0.000 0.792 199 D N -0.423 120.079 120.400 0.171 0.000 2.104 199 D HA -0.175 4.467 4.640 0.003 0.000 0.194 199 D C 1.723 178.227 176.300 0.339 0.000 0.994 199 D CA 1.020 55.151 54.000 0.219 0.000 0.830 199 D CB -0.878 40.026 40.800 0.173 0.000 0.959 199 D HN 0.118 nan 8.370 nan 0.000 0.452 200 F N 1.319 121.352 119.950 0.138 0.000 2.163 200 F HA 0.019 4.547 4.527 0.002 0.000 0.297 200 F C 2.211 178.166 175.800 0.258 0.000 1.094 200 F CA 0.483 58.586 58.000 0.171 0.000 1.290 200 F CB -0.713 38.336 39.000 0.081 0.000 1.017 200 F HN -0.136 nan 8.300 nan 0.000 0.483 201 L N 0.417 121.722 121.223 0.136 0.000 1.997 201 L HA -0.374 3.968 4.340 0.003 0.000 0.216 201 L C 2.591 179.530 176.870 0.115 0.000 1.074 201 L CA 2.118 56.998 54.840 0.068 0.000 0.763 201 L CB -0.911 41.197 42.059 0.081 0.000 0.890 201 L HN 0.305 nan 8.230 nan 0.000 0.434 202 N N -0.840 117.965 118.700 0.175 0.000 2.036 202 N HA -0.294 4.448 4.740 0.003 0.000 0.195 202 N C 1.857 177.537 175.510 0.283 0.000 1.037 202 N CA 2.232 55.402 53.050 0.200 0.000 0.855 202 N CB -0.257 38.383 38.487 0.256 0.000 1.033 202 N HN 0.392 nan 8.380 nan 0.000 0.423 203 W N 1.229 122.649 121.300 0.198 0.000 2.355 203 W HA -0.121 4.539 4.660 0.001 0.000 0.309 203 W C 2.075 178.726 176.519 0.220 0.000 1.206 203 W CA 0.667 58.153 57.345 0.235 0.000 1.284 203 W CB -0.332 29.285 29.460 0.261 0.000 1.145 203 W HN 0.081 nan 8.180 nan 0.000 0.502 204 L N 0.991 122.442 121.223 0.380 0.000 2.017 204 L HA -0.255 4.087 4.340 0.003 0.000 0.208 204 L C 2.129 179.141 176.870 0.237 0.000 1.073 204 L CA 1.799 56.850 54.840 0.352 0.000 0.745 204 L CB -2.069 40.142 42.059 0.254 0.000 0.894 204 L HN 0.092 nan 8.230 nan 0.000 0.432 205 N N -0.455 118.284 118.700 0.065 0.000 2.104 205 N HA -0.200 4.542 4.740 0.003 0.000 0.190 205 N C 1.876 177.295 175.510 -0.150 0.000 1.024 205 N CA 1.359 54.358 53.050 -0.085 0.000 0.853 205 N CB -0.317 38.059 38.487 -0.184 0.000 1.008 205 N HN 0.539 nan 8.380 nan 0.000 0.424 206 H N -1.479 117.559 119.070 -0.053 0.000 2.470 206 H HA 0.010 4.568 4.556 0.003 0.000 0.289 206 H C 1.596 176.822 175.328 -0.171 0.000 1.033 206 H CA 0.778 56.761 56.048 -0.109 0.000 1.331 206 H CB -0.081 29.605 29.762 -0.126 0.000 1.414 206 H HN 0.189 nan 8.280 nan 0.000 0.545 207 F N 0.643 120.412 119.950 -0.300 0.000 2.146 207 F HA -0.147 4.382 4.527 0.002 0.000 0.298 207 F C 2.002 177.775 175.800 -0.045 0.000 1.096 207 F CA 0.654 58.449 58.000 -0.341 0.000 1.275 207 F CB -0.365 38.227 39.000 -0.681 0.000 1.008 207 F HN 0.096 nan 8.300 nan 0.000 0.480 208 L N 1.147 122.287 121.223 -0.138 0.000 2.017 208 L HA -0.036 4.306 4.340 0.003 0.000 0.208 208 L C 2.523 179.241 176.870 -0.254 0.000 1.073 208 L CA 2.116 56.840 54.840 -0.192 0.000 0.745 208 L CB -1.504 40.486 42.059 -0.116 0.000 0.894 208 L HN 0.208 nan 8.230 nan 0.000 0.432 209 A N -1.470 121.249 122.820 -0.169 0.000 1.902 209 A HA -0.237 4.085 4.320 0.003 0.000 0.217 209 A C 2.230 179.755 177.584 -0.098 0.000 1.181 209 A CA 1.587 53.551 52.037 -0.121 0.000 0.623 209 A CB -0.595 18.428 19.000 0.039 0.000 0.818 209 A HN 0.577 nan 8.150 nan 0.000 0.443 210 Q N -0.220 119.524 119.800 -0.094 0.000 2.096 210 Q HA -0.186 4.156 4.340 0.003 0.000 0.204 210 Q C 2.110 178.039 176.000 -0.118 0.000 0.982 210 Q CA 1.974 57.737 55.803 -0.066 0.000 0.850 210 Q CB -0.348 28.344 28.738 -0.077 0.000 0.901 210 Q HN 0.940 nan 8.270 nan 0.000 0.422 211 I N -2.459 117.957 120.570 -0.256 0.000 2.876 211 I HA -0.064 4.108 4.170 0.003 0.000 0.264 211 I C 1.776 177.856 176.117 -0.062 0.000 1.204 211 I CA 0.581 61.790 61.300 -0.151 0.000 1.485 211 I CB -0.156 37.711 38.000 -0.222 0.000 1.103 211 I HN -0.185 nan 8.210 nan 0.000 0.446 212 K N 1.234 121.487 120.400 -0.245 0.000 2.097 212 K HA -0.148 4.174 4.320 0.003 0.000 0.206 212 K C 1.763 178.163 176.600 -0.333 0.000 1.049 212 K CA 1.908 57.955 56.287 -0.400 0.000 0.933 212 K CB -0.559 31.525 32.500 -0.693 0.000 0.717 212 K HN 0.608 nan 8.250 nan 0.000 0.442 213 H N -0.186 118.857 119.070 -0.046 0.000 2.547 213 H HA 0.046 4.604 4.556 0.002 0.000 0.272 213 H C 1.427 176.757 175.328 0.003 0.000 0.971 213 H CA 0.127 56.161 56.048 -0.024 0.000 1.245 213 H CB 0.264 30.007 29.762 -0.031 0.000 1.440 213 H HN 0.071 nan 8.280 nan 0.000 0.540 214 D N -0.180 120.275 120.400 0.092 0.000 2.149 214 D HA -0.109 4.533 4.640 0.003 0.000 0.198 214 D C 2.087 178.436 176.300 0.080 0.000 0.990 214 D CA 1.864 55.909 54.000 0.076 0.000 0.839 214 D CB -0.239 40.596 40.800 0.059 0.000 0.948 214 D HN 0.620 nan 8.370 nan 0.000 0.460 215 G N -1.066 107.788 108.800 0.091 0.000 2.254 215 G HA2 -0.338 3.623 3.960 0.003 0.000 0.225 215 G HA3 -0.338 3.623 3.960 0.003 0.000 0.225 215 G C 1.522 176.499 174.900 0.130 0.000 1.003 215 G CA 0.764 45.926 45.100 0.105 0.000 0.622 215 G HN 0.315 nan 8.290 nan 0.000 0.507 216 S N -0.105 115.667 115.700 0.121 0.000 2.377 216 S HA -0.237 4.235 4.470 0.003 0.000 0.224 216 S C 1.768 176.481 174.600 0.188 0.000 1.042 216 S CA 2.119 60.399 58.200 0.133 0.000 1.086 216 S CB -0.608 62.656 63.200 0.106 0.000 0.995 216 S HN 0.765 nan 8.310 nan 0.000 0.428 217 Y N 2.670 123.022 120.300 0.087 0.000 2.069 217 Y HA -0.296 4.256 4.550 0.003 0.000 0.278 217 Y C 2.199 178.255 175.900 0.260 0.000 1.175 217 Y CA 2.247 60.448 58.100 0.168 0.000 1.134 217 Y CB -0.529 37.983 38.460 0.086 0.000 0.965 217 Y HN 0.291 nan 8.280 nan 0.000 0.498 218 D N -0.127 120.497 120.400 0.374 0.000 2.123 218 D HA -0.219 4.423 4.640 0.003 0.000 0.196 218 D C 1.990 178.445 176.300 0.259 0.000 0.992 218 D CA 1.650 55.835 54.000 0.308 0.000 0.833 218 D CB -0.367 40.559 40.800 0.211 0.000 0.954 218 D HN 0.602 nan 8.370 nan 0.000 0.455 219 E N 0.795 121.112 120.200 0.196 0.000 2.012 219 E HA -0.170 4.182 4.350 0.003 0.000 0.197 219 E C 2.489 179.197 176.600 0.180 0.000 1.007 219 E CA 0.777 57.269 56.400 0.154 0.000 0.816 219 E CB -0.130 29.644 29.700 0.123 0.000 0.762 219 E HN 0.162 nan 8.360 nan 0.000 0.451 220 L N 0.019 121.378 121.223 0.227 0.000 2.081 220 L HA -0.247 4.095 4.340 0.003 0.000 0.212 220 L C 2.585 179.750 176.870 0.493 0.000 1.080 220 L CA 1.589 56.652 54.840 0.372 0.000 0.754 220 L CB -0.745 41.517 42.059 0.338 0.000 0.893 220 L HN 0.343 nan 8.230 nan 0.000 0.433 221 Y N 0.993 121.447 120.300 0.257 0.000 2.097 221 Y HA -0.285 4.267 4.550 0.003 0.000 0.282 221 Y C 2.722 178.725 175.900 0.171 0.000 1.152 221 Y CA 1.806 59.982 58.100 0.127 0.000 1.136 221 Y CB -0.134 38.276 38.460 -0.083 0.000 0.975 221 Y HN 0.123 nan 8.280 nan 0.000 0.498 222 E N 0.095 120.400 120.200 0.175 0.000 2.033 222 E HA -0.343 4.009 4.350 0.003 0.000 0.199 222 E C 2.353 178.911 176.600 -0.070 0.000 1.011 222 E CA 1.807 58.247 56.400 0.066 0.000 0.815 222 E CB -0.424 29.339 29.700 0.105 0.000 0.755 222 E HN 0.446 nan 8.360 nan 0.000 0.451 223 R N -0.184 120.251 120.500 -0.108 0.000 2.119 223 R HA -0.204 4.138 4.340 0.003 0.000 0.246 223 R C 1.843 177.778 176.300 -0.608 0.000 1.146 223 R CA 2.238 58.124 56.100 -0.357 0.000 0.962 223 R CB -0.307 29.707 30.300 -0.478 0.000 0.863 223 R HN 0.202 nan 8.270 nan 0.000 0.442 224 W N -2.210 118.894 121.300 -0.328 0.000 2.735 224 W HA 0.258 4.920 4.660 0.003 0.000 0.264 224 W C 1.245 177.241 176.519 -0.872 0.000 1.233 224 W CA -0.516 56.340 57.345 -0.814 0.000 1.408 224 W CB 0.208 29.083 29.460 -0.974 0.000 1.038 224 W HN -0.050 nan 8.180 nan 0.000 0.603 225 F N -1.710 117.956 119.950 -0.474 0.000 2.731 225 F HA 0.169 4.698 4.527 0.003 0.000 0.298 225 F C 1.547 177.184 175.800 -0.272 0.000 1.106 225 F CA 0.381 58.065 58.000 -0.527 0.000 1.329 225 F CB -0.032 38.239 39.000 -1.214 0.000 1.100 225 F HN -0.333 nan 8.300 nan 0.000 0.592 226 V N -1.233 118.663 119.914 -0.030 0.000 3.054 226 V HA 0.041 4.162 4.120 0.003 0.000 0.227 226 V C -0.162 175.967 176.094 0.059 0.000 1.252 226 V CA 0.281 62.606 62.300 0.043 0.000 1.279 226 V CB 0.030 31.886 31.823 0.056 0.000 1.118 226 V HN 0.124 nan 8.190 nan 0.000 0.504 227 D N 0.110 120.531 120.400 0.036 0.000 2.283 227 D HA 0.162 4.803 4.640 0.003 0.000 0.248 227 D C 0.708 177.031 176.300 0.039 0.000 1.072 227 D CA 0.499 54.511 54.000 0.019 0.000 0.929 227 D CB 1.237 42.028 40.800 -0.015 0.000 1.182 227 D HN 0.311 nan 8.370 nan 0.000 0.433 228 T N -1.863 112.648 114.554 -0.070 0.000 3.107 228 T HA 0.030 4.382 4.350 0.003 0.000 0.249 228 T C 1.395 175.892 174.700 -0.339 0.000 1.096 228 T CA -0.223 61.738 62.100 -0.232 0.000 1.012 228 T CB -0.109 68.644 68.868 -0.192 0.000 0.977 228 T HN 0.458 nan 8.240 nan 0.000 0.527 229 K N 1.189 121.472 120.400 -0.196 0.000 2.097 229 K HA -0.100 4.222 4.320 0.003 0.000 0.206 229 K C 2.137 178.628 176.600 -0.183 0.000 1.049 229 K CA 1.584 57.771 56.287 -0.167 0.000 0.933 229 K CB -0.219 32.215 32.500 -0.110 0.000 0.717 229 K HN 0.743 nan 8.250 nan 0.000 0.442 230 W N 0.816 121.974 121.300 -0.237 0.000 2.421 230 W HA -0.149 4.513 4.660 0.004 0.000 0.270 230 W C 0.946 177.411 176.519 -0.090 0.000 1.233 230 W CA 0.230 57.443 57.345 -0.221 0.000 1.226 230 W CB -0.875 28.360 29.460 -0.374 0.000 1.121 230 W HN -0.023 nan 8.180 nan 0.000 0.579 231 L N 1.150 121.971 121.223 -0.669 0.000 2.456 231 L HA -0.044 4.297 4.340 0.003 0.000 0.224 231 L C 1.363 178.071 176.870 -0.271 0.000 1.148 231 L CA 1.111 55.589 54.840 -0.604 0.000 0.825 231 L CB -0.659 40.966 42.059 -0.723 0.000 0.937 231 L HN -0.215 nan 8.230 nan 0.000 0.450 232 E N 1.600 121.697 120.200 -0.171 0.000 1.802 232 E HA 0.069 4.421 4.350 0.003 0.000 0.265 232 E C 0.194 176.770 176.600 -0.040 0.000 1.168 232 E CA -0.111 56.229 56.400 -0.100 0.000 1.033 232 E CB 0.272 29.925 29.700 -0.078 0.000 1.095 232 E HN 0.112 nan 8.360 nan 0.000 0.436 233 K N 0.000 120.383 120.400 -0.028 0.000 2.780 233 K HA 0.000 4.322 4.320 0.003 0.000 0.191 233 K CA 0.000 56.316 56.287 0.048 0.000 0.838 233 K CB 0.000 32.521 32.500 0.035 0.000 1.064 233 K HN 0.000 nan 8.250 nan 0.000 0.543