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 1dx5_1_N DATA FIRST_RESID 16 DATA SEQUENCE IVEGSDAEIG MSPWQVMLFR SPQELLcGAS LISDRWVLTA AHcLIENDLL DATA SEQUENCE VRIGKHSRTR YRNIEKISML EKIYIHPRYN WENLDRDIAL MKLKKPVAFS DATA SEQUENCE DYIHPVCLPD RETLLQAGYK GRVTGWGNLK ETWKGQPSVL QVVNLPIVER DATA SEQUENCE PVcKDSTRIR ITDNMFcAYK KRGDAcEGDS GGPFVMKSNN RWYQMGIVSW DATA SEQUENCE GEXGcRDGKY GFYTHVFRLK KWIQKVIDQF GE 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.146 176.117 0.048 0.000 1.063 16 I CA 0.000 61.334 61.300 0.057 0.000 1.566 16 I CB 0.000 38.016 38.000 0.026 0.000 1.214 17 V N 5.570 125.515 119.914 0.053 0.000 2.481 17 V HA 0.456 4.575 4.120 -0.001 0.000 0.286 17 V C 0.896 177.014 176.094 0.041 0.000 1.042 17 V CA -0.360 61.963 62.300 0.038 0.000 0.928 17 V CB 1.366 33.206 31.823 0.029 0.000 0.986 17 V HN 0.862 nan 8.190 nan 0.000 0.462 18 E N 1.189 121.405 120.200 0.026 0.000 2.722 18 E HA -0.193 4.157 4.350 -0.001 0.000 0.265 18 E C 0.600 177.219 176.600 0.031 0.000 1.081 18 E CA 1.055 57.469 56.400 0.023 0.000 0.781 18 E CB -1.244 28.471 29.700 0.024 0.000 1.372 18 E HN 1.009 nan 8.360 nan 0.000 0.423 19 G N -0.102 108.715 108.800 0.028 0.000 2.583 19 G HA2 0.679 4.638 3.960 -0.001 0.000 0.280 19 G HA3 0.679 4.638 3.960 -0.001 0.000 0.280 19 G C 0.003 174.909 174.900 0.009 0.000 1.376 19 G CA 0.359 45.473 45.100 0.024 0.000 1.043 19 G HN 0.308 nan 8.290 nan 0.000 0.538 20 S N -1.457 114.242 115.700 -0.001 0.000 2.685 20 S HA 0.486 4.955 4.470 -0.001 0.000 0.282 20 S C -1.607 172.983 174.600 -0.016 0.000 1.159 20 S CA -0.858 57.340 58.200 -0.003 0.000 0.833 20 S CB 1.858 65.060 63.200 0.004 0.000 1.151 20 S HN 0.333 nan 8.310 nan 0.000 0.485 21 D N 1.786 122.183 120.400 -0.005 0.000 2.434 21 D HA 0.494 5.134 4.640 -0.001 0.000 0.252 21 D C 0.459 176.766 176.300 0.012 0.000 1.185 21 D CA 0.533 54.533 54.000 -0.001 0.000 0.886 21 D CB 0.730 41.551 40.800 0.034 0.000 1.148 21 D HN 0.847 nan 8.370 nan 0.000 0.483 22 A N 3.339 126.155 122.820 -0.008 0.000 2.407 22 A HA 0.177 4.497 4.320 -0.001 0.000 0.248 22 A C 0.587 178.238 177.584 0.112 0.000 1.082 22 A CA -0.332 51.704 52.037 -0.001 0.000 0.785 22 A CB 0.314 19.267 19.000 -0.078 0.000 1.020 22 A HN 0.552 nan 8.150 nan 0.000 0.489 23 E N 0.763 120.972 120.200 0.016 0.000 2.371 23 E HA 0.235 4.584 4.350 -0.001 0.000 0.257 23 E C -0.206 176.343 176.600 -0.086 0.000 1.134 23 E CA -0.637 55.748 56.400 -0.024 0.000 0.919 23 E CB 0.581 30.249 29.700 -0.053 0.000 1.025 23 E HN 0.487 nan 8.360 nan 0.000 0.438 24 I N 1.942 122.392 120.570 -0.200 0.000 2.668 24 I HA -0.034 4.135 4.170 -0.001 0.000 0.285 24 I C 1.428 177.486 176.117 -0.098 0.000 1.168 24 I CA 1.046 62.216 61.300 -0.215 0.000 1.424 24 I CB -0.474 37.414 38.000 -0.187 0.000 1.377 24 I HN 0.917 nan 8.210 nan 0.000 0.560 25 G N 5.604 114.372 108.800 -0.054 0.000 2.153 25 G HA2 -0.341 3.619 3.960 -0.001 0.000 0.252 25 G HA3 -0.341 3.619 3.960 -0.001 0.000 0.252 25 G C 0.950 175.681 174.900 -0.281 0.000 0.994 25 G CA 0.626 45.640 45.100 -0.143 0.000 0.698 25 G HN 0.650 nan 8.290 nan 0.000 0.521 26 M N -0.082 119.354 119.600 -0.273 0.000 2.349 26 M HA 0.179 4.659 4.480 -0.001 0.000 0.266 26 M C 0.625 176.549 176.300 -0.626 0.000 1.076 26 M CA 1.748 56.832 55.300 -0.360 0.000 1.126 26 M CB 0.269 32.727 32.600 -0.237 0.000 1.392 26 M HN 0.189 nan 8.290 nan 0.000 0.440 27 S N 0.660 115.949 115.700 -0.685 0.000 2.317 27 S HA 0.303 4.773 4.470 -0.001 0.000 0.144 27 S C -2.243 171.723 174.600 -1.056 0.000 1.660 27 S CA -0.962 56.577 58.200 -1.102 0.000 1.273 27 S CB 1.006 63.858 63.200 -0.580 0.000 1.330 27 S HN 0.182 nan 8.310 nan 0.000 0.395 28 P HA -0.021 nan 4.420 nan 0.000 0.228 28 P C 0.644 177.757 177.300 -0.312 0.000 1.151 28 P CA 0.576 63.343 63.100 -0.555 0.000 0.770 28 P CB -0.200 31.239 31.700 -0.435 0.000 0.786 29 W N -1.421 119.868 121.300 -0.019 0.000 3.077 29 W HA 0.329 4.989 4.660 -0.001 0.000 0.266 29 W C 0.530 177.079 176.519 0.050 0.000 1.300 29 W CA -0.409 56.941 57.345 0.008 0.000 1.586 29 W CB -1.491 27.967 29.460 -0.003 0.000 1.103 29 W HN -0.180 nan 8.180 nan 0.000 0.652 30 Q N 2.421 122.257 119.800 0.060 0.000 2.255 30 Q HA 0.250 4.590 4.340 -0.001 0.000 0.280 30 Q C -0.732 175.413 176.000 0.241 0.000 1.068 30 Q CA 0.301 56.185 55.803 0.134 0.000 0.911 30 Q CB 0.709 29.409 28.738 -0.063 0.000 1.157 30 Q HN 0.117 nan 8.270 nan 0.000 0.380 31 V N 5.954 126.046 119.914 0.296 0.000 2.667 31 V HA 0.444 4.563 4.120 -0.001 0.000 0.308 31 V C -0.206 176.120 176.094 0.387 0.000 1.048 31 V CA -0.856 61.623 62.300 0.297 0.000 0.928 31 V CB 1.864 33.823 31.823 0.226 0.000 1.004 31 V HN 0.938 nan 8.190 nan 0.000 0.444 32 M N 5.273 125.036 119.600 0.273 0.000 2.114 32 M HA 0.526 5.005 4.480 -0.001 0.000 0.332 32 M C -1.511 174.864 176.300 0.125 0.000 1.014 32 M CA -0.549 54.848 55.300 0.162 0.000 0.956 32 M CB 0.920 33.346 32.600 -0.291 0.000 1.551 32 M HN 0.518 nan 8.290 nan 0.000 0.427 33 L N 5.765 127.080 121.223 0.154 0.000 2.278 33 L HA 0.361 4.700 4.340 -0.001 0.000 0.287 33 L C -1.062 175.903 176.870 0.158 0.000 1.072 33 L CA -0.204 54.714 54.840 0.129 0.000 0.819 33 L CB 0.439 42.556 42.059 0.097 0.000 1.176 33 L HN 0.642 nan 8.230 nan 0.000 0.435 34 F N 4.446 124.372 119.950 -0.040 0.000 2.444 34 F HA 0.457 4.983 4.527 -0.000 0.000 0.342 34 F C 0.573 176.343 175.800 -0.051 0.000 1.121 34 F CA -0.541 57.422 58.000 -0.063 0.000 0.997 34 F CB 1.160 40.105 39.000 -0.092 0.000 1.130 34 F HN 0.422 nan 8.300 nan 0.000 0.454 35 R N 1.922 122.148 120.500 -0.457 0.000 2.611 35 R HA 0.268 4.608 4.340 -0.001 0.000 0.243 35 R C -0.044 176.011 176.300 -0.408 0.000 1.260 35 R CA -0.399 55.494 56.100 -0.345 0.000 1.095 35 R CB 0.654 30.770 30.300 -0.306 0.000 1.259 35 R HN 0.629 nan 8.270 nan 0.000 0.575 36 S N 2.034 117.658 115.700 -0.125 0.000 2.887 36 S HA 0.043 4.513 4.470 -0.001 0.000 0.337 36 S C -1.820 172.715 174.600 -0.107 0.000 1.209 36 S CA -1.303 56.836 58.200 -0.102 0.000 1.186 36 S CB -0.128 63.031 63.200 -0.068 0.000 0.925 36 S HN 0.331 nan 8.310 nan 0.000 0.522 37 P HA 0.137 nan 4.420 nan 0.000 0.274 37 P C -0.808 176.365 177.300 -0.211 0.000 1.256 37 P CA -0.502 62.524 63.100 -0.123 0.000 0.795 37 P CB 0.443 32.084 31.700 -0.098 0.000 1.038 38 Q N 1.330 121.015 119.800 -0.193 0.000 2.324 38 Q HA 0.136 4.476 4.340 -0.001 0.000 0.257 38 Q C 0.353 176.069 176.000 -0.474 0.000 1.080 38 Q CA 0.602 56.210 55.803 -0.325 0.000 0.907 38 Q CB 0.230 28.968 28.738 0.001 0.000 1.274 38 Q HN 0.571 nan 8.270 nan 0.000 0.434 39 E N 0.840 120.456 120.200 -0.974 0.000 2.416 39 E HA 0.312 4.662 4.350 -0.001 0.000 0.280 39 E C -1.277 174.938 176.600 -0.642 0.000 1.055 39 E CA -1.032 55.015 56.400 -0.588 0.000 0.825 39 E CB 0.710 30.252 29.700 -0.262 0.000 1.312 39 E HN 0.236 nan 8.360 nan 0.000 0.452 40 L N 2.015 123.144 121.223 -0.158 0.000 2.462 40 L HA 0.130 4.470 4.340 -0.001 0.000 0.272 40 L C 0.143 176.990 176.870 -0.038 0.000 1.166 40 L CA -0.017 54.826 54.840 0.005 0.000 0.880 40 L CB 0.875 42.983 42.059 0.083 0.000 1.142 40 L HN 0.820 nan 8.230 nan 0.000 0.473 41 L N 5.158 126.372 121.223 -0.014 0.000 2.265 41 L HA 0.382 4.722 4.340 -0.001 0.000 0.195 41 L C 0.286 177.186 176.870 0.050 0.000 1.083 41 L CA 1.006 55.841 54.840 -0.009 0.000 0.798 41 L CB 0.384 42.428 42.059 -0.026 0.000 0.989 41 L HN 0.773 nan 8.230 nan 0.000 0.472 42 c N -2.177 116.477 118.600 0.089 0.000 3.249 42 c HA 0.657 5.227 4.570 -0.001 0.000 0.350 42 c C 0.410 174.614 174.090 0.191 0.000 1.431 42 c CA -0.750 55.652 56.329 0.122 0.000 1.209 42 c CB 0.806 43.347 42.510 0.051 0.000 1.546 42 c HN 0.579 nan 8.230 nan 0.000 0.450 43 G N 0.035 108.966 108.800 0.218 0.000 2.537 43 G HA2 0.887 4.846 3.960 -0.001 0.000 0.297 43 G HA3 0.887 4.846 3.960 -0.001 0.000 0.297 43 G C -0.568 174.462 174.900 0.217 0.000 1.310 43 G CA 0.435 45.703 45.100 0.280 0.000 1.027 43 G HN 1.773 nan 8.290 nan 0.000 0.505 44 A N -1.365 121.597 122.820 0.237 0.000 2.483 44 A HA 0.791 5.111 4.320 -0.001 0.000 0.294 44 A C -0.467 177.259 177.584 0.238 0.000 1.077 44 A CA 0.213 52.377 52.037 0.213 0.000 0.633 44 A CB 0.763 19.877 19.000 0.190 0.000 1.318 44 A HN 2.113 nan 8.150 nan 0.000 0.455 45 S N -0.752 115.088 115.700 0.234 0.000 2.569 45 S HA 0.710 5.180 4.470 -0.001 0.000 0.280 45 S C -1.276 173.470 174.600 0.242 0.000 1.111 45 S CA -0.576 57.779 58.200 0.258 0.000 0.887 45 S CB 1.507 64.850 63.200 0.237 0.000 1.095 45 S HN 1.832 nan 8.310 nan 0.000 0.476 46 L N 2.991 124.370 121.223 0.261 0.000 2.257 46 L HA 0.547 4.886 4.340 -0.001 0.000 0.290 46 L C 0.464 177.448 176.870 0.191 0.000 1.044 46 L CA -0.486 54.488 54.840 0.224 0.000 0.810 46 L CB 0.462 42.644 42.059 0.205 0.000 1.193 46 L HN 0.853 nan 8.230 nan 0.000 0.425 47 I N 1.340 122.027 120.570 0.195 0.000 4.018 47 I HA 0.412 4.582 4.170 -0.001 0.000 0.337 47 I C 0.339 176.550 176.117 0.156 0.000 1.327 47 I CA 0.256 61.645 61.300 0.149 0.000 1.100 47 I CB -0.081 38.009 38.000 0.150 0.000 1.025 47 I HN 0.600 nan 8.210 nan 0.000 0.396 48 S N 0.452 116.285 115.700 0.221 0.000 2.669 48 S HA 0.136 4.606 4.470 -0.001 0.000 0.266 48 S C -0.189 174.621 174.600 0.350 0.000 1.149 48 S CA -0.020 58.344 58.200 0.273 0.000 0.842 48 S CB 0.729 64.109 63.200 0.299 0.000 1.160 48 S HN 0.270 nan 8.310 nan 0.000 0.487 49 D N -0.203 120.417 120.400 0.366 0.000 2.363 49 D HA 0.083 4.723 4.640 -0.001 0.000 0.220 49 D C 1.088 177.464 176.300 0.128 0.000 0.994 49 D CA 0.425 54.578 54.000 0.255 0.000 0.890 49 D CB -0.137 40.612 40.800 -0.085 0.000 0.906 49 D HN 0.524 nan 8.370 nan 0.000 0.530 50 R N -1.881 118.701 120.500 0.136 0.000 2.541 50 R HA 0.196 4.536 4.340 -0.001 0.000 0.332 50 R C -0.808 175.334 176.300 -0.262 0.000 0.951 50 R CA -0.384 55.678 56.100 -0.062 0.000 1.136 50 R CB 0.744 30.975 30.300 -0.114 0.000 1.449 50 R HN 0.001 nan 8.270 nan 0.000 0.531 51 W N 0.218 121.575 121.300 0.095 0.000 2.702 51 W HA 0.515 5.174 4.660 -0.001 0.000 0.331 51 W C -0.673 175.912 176.519 0.110 0.000 1.049 51 W CA -0.612 56.788 57.345 0.092 0.000 1.230 51 W CB 1.792 31.290 29.460 0.063 0.000 1.408 51 W HN -0.369 nan 8.180 nan 0.000 0.492 52 V N 4.471 124.585 119.914 0.333 0.000 2.656 52 V HA 0.470 4.590 4.120 -0.001 0.000 0.307 52 V C -1.008 175.262 176.094 0.293 0.000 1.051 52 V CA -1.072 61.386 62.300 0.263 0.000 0.893 52 V CB 1.753 33.685 31.823 0.181 0.000 0.999 52 V HN 0.341 nan 8.190 nan 0.000 0.426 53 L N 3.993 125.372 121.223 0.260 0.000 2.317 53 L HA 0.896 5.236 4.340 -0.001 0.000 0.281 53 L C -0.046 176.957 176.870 0.221 0.000 1.024 53 L CA 0.839 55.834 54.840 0.259 0.000 0.810 53 L CB 1.960 44.166 42.059 0.245 0.000 1.240 53 L HN 0.866 nan 8.230 nan 0.000 0.427 54 T N 2.567 117.244 114.554 0.205 0.000 2.671 54 T HA 0.806 5.156 4.350 -0.001 0.000 0.300 54 T C -1.449 173.314 174.700 0.105 0.000 1.238 54 T CA -0.036 62.153 62.100 0.147 0.000 1.020 54 T CB 1.139 70.073 68.868 0.111 0.000 1.503 54 T HN 0.841 nan 8.240 nan 0.000 0.497 55 A N 0.599 123.433 122.820 0.023 0.000 2.309 55 A HA 0.728 5.047 4.320 -0.001 0.000 0.298 55 A C 1.408 178.886 177.584 -0.176 0.000 1.165 55 A CA 0.248 52.252 52.037 -0.054 0.000 0.821 55 A CB 0.380 19.316 19.000 -0.108 0.000 1.102 55 A HN 1.172 nan 8.150 nan 0.000 0.500 56 A N 1.329 123.995 122.820 -0.257 0.000 1.969 56 A HA -0.140 4.180 4.320 -0.001 0.000 0.218 56 A C 1.793 179.126 177.584 -0.419 0.000 1.169 56 A CA 1.707 53.465 52.037 -0.466 0.000 0.635 56 A CB -0.967 17.428 19.000 -1.007 0.000 0.810 56 A HN 1.095 nan 8.150 nan 0.000 0.445 57 H N -1.699 117.225 119.070 -0.243 0.000 2.545 57 H HA -0.075 4.481 4.556 -0.001 0.000 0.282 57 H C 1.734 177.083 175.328 0.034 0.000 1.020 57 H CA 1.375 57.446 56.048 0.038 0.000 1.243 57 H CB -0.657 29.208 29.762 0.171 0.000 1.377 57 H HN 0.423 nan 8.280 nan 0.000 0.581 58 c N 1.117 119.460 118.600 -0.428 0.000 2.464 58 c HA 0.205 4.775 4.570 -0.001 0.000 0.278 58 c C 1.545 175.580 174.090 -0.093 0.000 1.375 58 c CA -0.164 56.017 56.329 -0.248 0.000 1.761 58 c CB -0.580 41.785 42.510 -0.242 0.000 1.944 58 c HN 0.337 nan 8.230 nan 0.000 0.509 59 L N 0.637 121.806 121.223 -0.090 0.000 2.365 59 L HA 0.586 4.926 4.340 -0.001 0.000 0.267 59 L C 0.176 177.023 176.870 -0.037 0.000 1.033 59 L CA -0.583 54.225 54.840 -0.054 0.000 0.802 59 L CB 0.764 42.794 42.059 -0.049 0.000 1.267 59 L HN 0.209 nan 8.230 nan 0.000 0.457 60 I N -2.637 117.902 120.570 -0.051 0.000 3.204 60 I HA 0.345 4.515 4.170 -0.001 0.000 0.313 60 I C 0.982 177.067 176.117 -0.054 0.000 1.082 60 I CA -0.738 60.529 61.300 -0.056 0.000 1.033 60 I CB 0.785 38.752 38.000 -0.054 0.000 1.304 60 I HN 0.554 nan 8.210 nan 0.000 0.536 61 E N 1.533 121.696 120.200 -0.063 0.000 2.049 61 E HA -0.212 4.138 4.350 -0.001 0.000 0.198 61 E C 1.354 177.928 176.600 -0.043 0.000 1.007 61 E CA 1.704 58.069 56.400 -0.059 0.000 0.809 61 E CB -0.876 28.780 29.700 -0.073 0.000 0.749 61 E HN 0.666 nan 8.360 nan 0.000 0.450 62 N N 1.396 120.070 118.700 -0.042 0.000 2.571 62 N HA -0.076 4.663 4.740 -0.001 0.000 0.189 62 N C 0.708 176.199 175.510 -0.032 0.000 1.154 62 N CA 0.592 53.621 53.050 -0.034 0.000 0.907 62 N CB -0.021 38.446 38.487 -0.034 0.000 0.977 62 N HN 0.201 nan 8.380 nan 0.000 0.449 63 D N 0.187 120.565 120.400 -0.037 0.000 2.348 63 D HA 0.148 4.788 4.640 -0.001 0.000 0.211 63 D C 0.636 176.913 176.300 -0.039 0.000 0.998 63 D CA 0.371 54.345 54.000 -0.042 0.000 0.873 63 D CB 0.853 41.624 40.800 -0.049 0.000 0.925 63 D HN 0.232 nan 8.370 nan 0.000 0.524 64 L N -0.223 120.987 121.223 -0.021 0.000 2.303 64 L HA 0.523 4.862 4.340 -0.001 0.000 0.256 64 L C -0.697 176.193 176.870 0.033 0.000 1.034 64 L CA -0.928 53.914 54.840 0.003 0.000 0.832 64 L CB 2.340 44.402 42.059 0.005 0.000 1.403 64 L HN -0.328 nan 8.230 nan 0.000 0.419 65 L N 1.105 122.378 121.223 0.082 0.000 2.408 65 L HA 0.573 4.912 4.340 -0.001 0.000 0.268 65 L C -1.024 175.899 176.870 0.088 0.000 0.986 65 L CA -0.897 53.993 54.840 0.083 0.000 0.820 65 L CB 2.562 44.688 42.059 0.113 0.000 1.303 65 L HN 0.205 nan 8.230 nan 0.000 0.411 66 V N 3.247 123.195 119.914 0.056 0.000 2.333 66 V HA 0.398 4.518 4.120 -0.001 0.000 0.274 66 V C -0.035 176.089 176.094 0.049 0.000 1.028 66 V CA -0.533 61.806 62.300 0.064 0.000 0.851 66 V CB 1.117 32.976 31.823 0.060 0.000 1.000 66 V HN 0.661 nan 8.190 nan 0.000 0.456 67 R N 5.794 126.317 120.500 0.039 0.000 2.246 67 R HA 0.659 4.998 4.340 -0.001 0.000 0.332 67 R C -0.903 175.432 176.300 0.058 0.000 0.974 67 R CA -0.333 55.769 56.100 0.003 0.000 0.837 67 R CB 1.352 31.583 30.300 -0.114 0.000 1.145 67 R HN 0.608 nan 8.270 nan 0.000 0.467 68 I N 0.584 121.202 120.570 0.080 0.000 2.562 68 I HA 0.423 4.592 4.170 -0.001 0.000 0.301 68 I C 1.094 177.277 176.117 0.110 0.000 1.003 68 I CA -0.586 60.786 61.300 0.121 0.000 1.127 68 I CB 1.975 40.053 38.000 0.131 0.000 1.304 68 I HN 0.862 nan 8.210 nan 0.000 0.446 69 G N 3.197 112.078 108.800 0.134 0.000 2.136 69 G HA2 -0.221 3.739 3.960 -0.001 0.000 0.242 69 G HA3 -0.221 3.739 3.960 -0.001 0.000 0.242 69 G C 0.087 175.042 174.900 0.092 0.000 0.989 69 G CA -0.319 44.859 45.100 0.129 0.000 0.682 69 G HN 0.609 nan 8.290 nan 0.000 0.522 70 K N -1.090 119.408 120.400 0.164 0.000 2.118 70 K HA 0.573 4.893 4.320 -0.001 0.000 0.264 70 K C 0.763 177.591 176.600 0.381 0.000 1.000 70 K CA -0.245 56.161 56.287 0.199 0.000 0.929 70 K CB 1.204 33.766 32.500 0.103 0.000 1.021 70 K HN 0.347 nan 8.250 nan 0.000 0.463 71 H N -0.098 119.096 119.070 0.206 0.000 2.027 71 H HA 0.117 4.672 4.556 -0.000 0.000 0.209 71 H C 0.201 175.730 175.328 0.336 0.000 0.903 71 H CA 0.304 56.478 56.048 0.209 0.000 1.078 71 H CB 0.214 30.007 29.762 0.052 0.000 1.248 71 H HN 0.477 nan 8.280 nan 0.000 0.432 72 S N 0.589 116.357 115.700 0.112 0.000 2.572 72 S HA 0.064 4.534 4.470 -0.001 0.000 0.279 72 S C 1.444 176.050 174.600 0.010 0.000 1.341 72 S CA -0.188 58.036 58.200 0.039 0.000 1.043 72 S CB 0.771 63.991 63.200 0.032 0.000 0.887 72 S HN 0.556 nan 8.310 nan 0.000 0.516 73 R N 1.508 122.003 120.500 -0.008 0.000 2.093 73 R HA -0.040 4.299 4.340 -0.001 0.000 0.224 73 R C 1.904 178.069 176.300 -0.225 0.000 1.101 73 R CA 1.905 57.852 56.100 -0.256 0.000 0.979 73 R CB -0.573 29.736 30.300 0.014 0.000 0.877 73 R HN 0.875 nan 8.270 nan 0.000 0.441 74 T N -2.423 112.075 114.554 -0.094 0.000 3.034 74 T HA 0.141 4.491 4.350 -0.001 0.000 0.248 74 T C 1.066 175.729 174.700 -0.062 0.000 1.040 74 T CA -0.349 61.713 62.100 -0.062 0.000 1.107 74 T CB -0.024 68.839 68.868 -0.009 0.000 0.932 74 T HN 0.057 nan 8.240 nan 0.000 0.474 75 R N 0.682 121.155 120.500 -0.044 0.000 2.590 75 R HA 0.271 4.611 4.340 -0.001 0.000 0.274 75 R C -0.080 176.216 176.300 -0.006 0.000 1.061 75 R CA -0.525 55.564 56.100 -0.018 0.000 1.081 75 R CB 0.156 30.447 30.300 -0.014 0.000 0.984 75 R HN 0.356 nan 8.270 nan 0.000 0.448 76 Y N 3.218 123.440 120.300 -0.130 0.000 2.488 76 Y HA 0.462 5.012 4.550 -0.000 0.000 0.385 76 Y C -0.457 175.373 175.900 -0.117 0.000 1.371 76 Y CA -1.001 57.008 58.100 -0.152 0.000 1.712 76 Y CB 0.699 39.079 38.460 -0.133 0.000 1.715 76 Y HN 0.603 nan 8.280 nan 0.000 0.607 77 R N 1.308 121.395 120.500 -0.690 0.000 2.633 77 R HA 0.150 4.490 4.340 -0.001 0.000 0.256 77 R C -0.442 175.661 176.300 -0.328 0.000 1.131 77 R CA 0.239 55.961 56.100 -0.630 0.000 0.994 77 R CB 0.546 30.576 30.300 -0.451 0.000 1.261 77 R HN 0.971 nan 8.270 nan 0.000 0.446 78 N N 1.756 120.311 118.700 -0.242 0.000 2.900 78 N HA -0.249 4.491 4.740 -0.001 0.000 0.240 78 N C 0.216 175.654 175.510 -0.119 0.000 0.953 78 N CA 1.416 54.388 53.050 -0.130 0.000 0.950 78 N CB -0.324 38.106 38.487 -0.094 0.000 1.102 78 N HN 0.547 nan 8.380 nan 0.000 0.593 79 I N 0.138 120.585 120.570 -0.204 0.000 3.518 79 I HA 0.019 4.189 4.170 -0.001 0.000 0.260 79 I C 0.956 176.971 176.117 -0.169 0.000 1.148 79 I CA -0.062 61.072 61.300 -0.277 0.000 1.440 79 I CB 0.048 37.739 38.000 -0.514 0.000 1.485 79 I HN 0.185 nan 8.210 nan 0.000 0.456 80 E N 2.605 122.699 120.200 -0.176 0.000 2.349 80 E HA 0.340 4.689 4.350 -0.001 0.000 0.265 80 E C -0.823 175.762 176.600 -0.025 0.000 1.064 80 E CA -0.477 55.879 56.400 -0.074 0.000 0.886 80 E CB 1.235 30.889 29.700 -0.076 0.000 1.036 80 E HN -0.076 nan 8.360 nan 0.000 0.413 81 K N 2.161 122.580 120.400 0.032 0.000 2.427 81 K HA 0.451 4.771 4.320 -0.001 0.000 0.252 81 K C -1.102 175.532 176.600 0.058 0.000 0.931 81 K CA -0.471 55.846 56.287 0.051 0.000 0.793 81 K CB 1.753 34.292 32.500 0.065 0.000 1.211 81 K HN 0.520 nan 8.250 nan 0.000 0.426 82 I N 1.991 122.596 120.570 0.059 0.000 2.353 82 I HA 0.318 4.488 4.170 -0.001 0.000 0.293 82 I C -0.368 175.768 176.117 0.032 0.000 0.992 82 I CA -0.334 60.991 61.300 0.041 0.000 1.268 82 I CB 1.712 39.730 38.000 0.030 0.000 1.387 82 I HN 0.419 nan 8.210 nan 0.000 0.478 83 S N 7.010 122.727 115.700 0.028 0.000 2.500 83 S HA 0.599 5.069 4.470 -0.001 0.000 0.301 83 S C -0.333 174.270 174.600 0.004 0.000 1.092 83 S CA -0.822 57.388 58.200 0.016 0.000 1.030 83 S CB 1.778 64.990 63.200 0.021 0.000 1.031 83 S HN 0.448 nan 8.310 nan 0.000 0.483 84 M N 2.624 122.217 119.600 -0.011 0.000 2.249 84 M HA 0.376 4.856 4.480 -0.001 0.000 0.351 84 M C -0.748 175.529 176.300 -0.038 0.000 1.180 84 M CA -0.396 54.892 55.300 -0.020 0.000 1.127 84 M CB 0.478 33.064 32.600 -0.023 0.000 1.546 84 M HN 0.401 nan 8.290 nan 0.000 0.461 85 L N 2.224 123.422 121.223 -0.041 0.000 2.313 85 L HA 0.119 4.459 4.340 -0.001 0.000 0.282 85 L C 1.297 178.117 176.870 -0.084 0.000 1.092 85 L CA 0.088 54.890 54.840 -0.064 0.000 0.831 85 L CB 0.606 42.633 42.059 -0.054 0.000 1.159 85 L HN 0.842 nan 8.230 nan 0.000 0.442 86 E N 2.781 122.913 120.200 -0.113 0.000 2.060 86 E HA -0.042 4.308 4.350 -0.001 0.000 0.189 86 E C 0.106 176.623 176.600 -0.139 0.000 0.974 86 E CA 0.744 57.077 56.400 -0.111 0.000 0.808 86 E CB 0.589 30.219 29.700 -0.116 0.000 0.768 86 E HN 0.408 nan 8.360 nan 0.000 0.453 87 K N 0.017 120.306 120.400 -0.184 0.000 2.557 87 K HA 0.384 4.703 4.320 -0.001 0.000 0.261 87 K C -1.798 174.589 176.600 -0.356 0.000 0.932 87 K CA -0.319 55.779 56.287 -0.316 0.000 0.829 87 K CB 1.424 33.663 32.500 -0.434 0.000 1.358 87 K HN -0.001 nan 8.250 nan 0.000 0.430 88 I N 4.394 124.728 120.570 -0.393 0.000 2.359 88 I HA 0.337 4.507 4.170 -0.001 0.000 0.294 88 I C -0.853 175.032 176.117 -0.386 0.000 0.987 88 I CA -0.766 60.398 61.300 -0.227 0.000 1.225 88 I CB 0.878 38.813 38.000 -0.109 0.000 1.366 88 I HN 0.555 nan 8.210 nan 0.000 0.466 89 Y N 6.714 127.092 120.300 0.130 0.000 2.447 89 Y HA 0.482 5.032 4.550 -0.000 0.000 0.325 89 Y C 0.058 176.174 175.900 0.359 0.000 0.976 89 Y CA -0.539 57.685 58.100 0.207 0.000 1.280 89 Y CB 0.776 39.359 38.460 0.206 0.000 1.104 89 Y HN 0.324 nan 8.280 nan 0.000 0.486 90 I N 3.177 123.956 120.570 0.349 0.000 2.472 90 I HA 0.102 4.272 4.170 -0.001 0.000 0.290 90 I C 0.570 176.847 176.117 0.267 0.000 1.016 90 I CA -0.796 60.659 61.300 0.257 0.000 1.348 90 I CB 0.692 38.774 38.000 0.137 0.000 1.417 90 I HN 0.555 nan 8.210 nan 0.000 0.521 91 H N 8.701 127.695 119.070 -0.126 0.000 3.107 91 H HA 0.029 4.584 4.556 -0.001 0.000 0.301 91 H C -1.520 173.764 175.328 -0.073 0.000 0.981 91 H CA -1.205 54.546 56.048 -0.494 0.000 1.443 91 H CB 1.143 30.414 29.762 -0.819 0.000 1.479 91 H HN 0.373 nan 8.280 nan 0.000 0.564 92 P HA -0.138 nan 4.420 nan 0.000 0.221 92 P C 0.462 177.895 177.300 0.220 0.000 1.145 92 P CA 1.232 64.437 63.100 0.175 0.000 0.795 92 P CB 0.266 32.048 31.700 0.136 0.000 0.775 93 R N -1.573 119.128 120.500 0.335 0.000 2.586 93 R HA 0.124 4.464 4.340 -0.001 0.000 0.336 93 R C 0.183 176.537 176.300 0.090 0.000 1.060 93 R CA -0.700 55.503 56.100 0.171 0.000 1.079 93 R CB -0.338 30.037 30.300 0.124 0.000 1.317 93 R HN 0.119 nan 8.270 nan 0.000 0.568 94 Y N 2.128 122.452 120.300 0.041 0.000 2.713 94 Y HA -0.010 4.539 4.550 -0.001 0.000 0.341 94 Y C 0.092 176.021 175.900 0.049 0.000 1.167 94 Y CA -0.860 57.249 58.100 0.016 0.000 1.503 94 Y CB -0.018 38.505 38.460 0.105 0.000 1.199 94 Y HN -0.095 nan 8.280 nan 0.000 0.525 95 N N 8.573 127.126 118.700 -0.245 0.000 2.968 95 N HA -0.012 4.727 4.740 -0.001 0.000 0.271 95 N C -0.242 174.911 175.510 -0.594 0.000 1.174 95 N CA -0.422 52.365 53.050 -0.439 0.000 1.096 95 N CB -0.359 37.961 38.487 -0.278 0.000 1.403 95 N HN 0.769 nan 8.380 nan 0.000 0.522 96 W N 3.020 123.804 121.300 -0.860 0.000 1.830 96 W HA 0.180 4.839 4.660 -0.001 0.000 0.461 96 W C 0.839 177.150 176.519 -0.345 0.000 0.613 96 W CA -0.643 56.291 57.345 -0.685 0.000 2.422 96 W CB -0.819 28.224 29.460 -0.694 0.000 1.059 96 W HN 0.449 nan 8.180 nan 0.000 0.479 97 E N 2.083 122.065 120.200 -0.364 0.000 2.037 97 E HA -0.315 4.035 4.350 -0.001 0.000 0.214 97 E C 1.216 177.629 176.600 -0.312 0.000 1.041 97 E CA 2.310 58.538 56.400 -0.287 0.000 0.872 97 E CB -0.507 29.038 29.700 -0.259 0.000 0.785 97 E HN 0.474 nan 8.360 nan 0.000 0.476 98 N N -0.898 117.611 118.700 -0.318 0.000 2.416 98 N HA -0.049 4.690 4.740 -0.001 0.000 0.177 98 N C 0.105 175.369 175.510 -0.410 0.000 1.036 98 N CA 0.331 53.151 53.050 -0.383 0.000 0.901 98 N CB 0.377 38.703 38.487 -0.268 0.000 0.976 98 N HN 0.110 nan 8.380 nan 0.000 0.444 99 L N 0.651 121.725 121.223 -0.247 0.000 4.351 99 L HA -0.194 4.145 4.340 -0.001 0.000 0.410 99 L C -0.444 176.475 176.870 0.081 0.000 1.150 99 L CA 0.470 55.289 54.840 -0.034 0.000 0.961 99 L CB -1.955 40.031 42.059 -0.123 0.000 2.130 99 L HN 0.177 nan 8.230 nan 0.000 0.787 100 D N 0.986 121.374 120.400 -0.021 0.000 2.443 100 D HA 0.274 4.914 4.640 -0.001 0.000 0.239 100 D C 0.917 177.245 176.300 0.048 0.000 1.136 100 D CA 0.562 54.567 54.000 0.008 0.000 0.879 100 D CB 0.373 41.134 40.800 -0.065 0.000 1.195 100 D HN 0.249 nan 8.370 nan 0.000 0.443 101 R N 1.582 122.079 120.500 -0.004 0.000 3.332 101 R HA -0.201 4.138 4.340 -0.001 0.000 0.263 101 R C -0.828 175.460 176.300 -0.020 0.000 1.053 101 R CA 0.499 56.508 56.100 -0.151 0.000 0.705 101 R CB -1.501 28.513 30.300 -0.478 0.000 1.166 101 R HN 0.449 nan 8.270 nan 0.000 0.427 102 D N 1.418 121.877 120.400 0.097 0.000 2.508 102 D HA 0.315 4.954 4.640 -0.001 0.000 0.224 102 D C -0.174 176.128 176.300 0.002 0.000 1.171 102 D CA 0.190 54.235 54.000 0.076 0.000 1.006 102 D CB 0.122 41.074 40.800 0.253 0.000 1.073 102 D HN 0.392 nan 8.370 nan 0.000 0.513 103 I N 0.937 121.448 120.570 -0.097 0.000 2.775 103 I HA 0.646 4.816 4.170 -0.001 0.000 0.295 103 I C -1.927 174.204 176.117 0.023 0.000 1.287 103 I CA -0.588 60.720 61.300 0.013 0.000 1.029 103 I CB 1.757 39.810 38.000 0.089 0.000 1.282 103 I HN 0.259 nan 8.210 nan 0.000 0.426 104 A N 7.071 130.007 122.820 0.194 0.000 2.572 104 A HA 0.819 5.139 4.320 -0.001 0.000 0.295 104 A C -2.121 175.726 177.584 0.439 0.000 1.072 104 A CA -0.526 51.706 52.037 0.325 0.000 0.691 104 A CB 1.820 20.909 19.000 0.148 0.000 1.291 104 A HN 0.645 nan 8.150 nan 0.000 0.404 105 L N 1.282 122.836 121.223 0.551 0.000 2.342 105 L HA 0.702 5.042 4.340 -0.001 0.000 0.271 105 L C -0.557 176.612 176.870 0.499 0.000 1.008 105 L CA -0.393 54.755 54.840 0.512 0.000 0.818 105 L CB 2.023 44.349 42.059 0.445 0.000 1.296 105 L HN 0.777 nan 8.230 nan 0.000 0.427 106 M N 3.487 123.331 119.600 0.406 0.000 2.197 106 M HA 0.395 4.874 4.480 -0.001 0.000 0.301 106 M C -0.819 175.448 176.300 -0.054 0.000 0.987 106 M CA -0.475 54.935 55.300 0.184 0.000 0.921 106 M CB 2.244 34.907 32.600 0.105 0.000 1.569 106 M HN 0.333 nan 8.290 nan 0.000 0.431 107 K N 3.984 124.196 120.400 -0.313 0.000 2.227 107 K HA 0.589 4.908 4.320 -0.001 0.000 0.280 107 K C -1.212 175.145 176.600 -0.406 0.000 1.041 107 K CA -0.429 55.365 56.287 -0.821 0.000 0.905 107 K CB 0.941 32.906 32.500 -0.890 0.000 1.068 107 K HN 0.720 nan 8.250 nan 0.000 0.470 108 L N 4.876 125.874 121.223 -0.376 0.000 2.350 108 L HA 0.205 4.544 4.340 -0.001 0.000 0.275 108 L C 1.377 178.145 176.870 -0.170 0.000 1.099 108 L CA -0.392 54.333 54.840 -0.192 0.000 0.808 108 L CB 1.067 43.053 42.059 -0.122 0.000 1.149 108 L HN 0.703 nan 8.230 nan 0.000 0.442 109 K N 1.007 121.343 120.400 -0.106 0.000 2.097 109 K HA -0.044 4.275 4.320 -0.001 0.000 0.206 109 K C 0.106 176.667 176.600 -0.064 0.000 1.049 109 K CA 1.199 57.439 56.287 -0.079 0.000 0.933 109 K CB 0.110 32.578 32.500 -0.053 0.000 0.717 109 K HN 0.383 nan 8.250 nan 0.000 0.442 110 K N 0.170 120.535 120.400 -0.058 0.000 2.435 110 K HA 0.327 4.646 4.320 -0.001 0.000 0.251 110 K C -2.786 173.786 176.600 -0.046 0.000 0.954 110 K CA -2.305 53.955 56.287 -0.045 0.000 0.820 110 K CB 1.726 34.209 32.500 -0.030 0.000 1.292 110 K HN -0.159 nan 8.250 nan 0.000 0.436 111 P HA 0.046 nan 4.420 nan 0.000 0.271 111 P C 0.115 177.386 177.300 -0.048 0.000 1.216 111 P CA -0.449 62.619 63.100 -0.054 0.000 0.771 111 P CB 0.652 32.304 31.700 -0.079 0.000 0.864 112 V N 0.686 120.594 119.914 -0.010 0.000 2.775 112 V HA 0.581 4.701 4.120 -0.001 0.000 0.299 112 V C 0.243 176.318 176.094 -0.030 0.000 1.062 112 V CA -0.843 61.480 62.300 0.039 0.000 1.063 112 V CB 0.326 32.239 31.823 0.151 0.000 0.994 112 V HN 0.669 nan 8.190 nan 0.000 0.483 113 A N 5.087 127.920 122.820 0.022 0.000 2.354 113 A HA 0.659 4.978 4.320 -0.001 0.000 0.281 113 A C -0.218 177.483 177.584 0.196 0.000 1.174 113 A CA -0.426 51.614 52.037 0.004 0.000 0.828 113 A CB -0.383 18.634 19.000 0.028 0.000 1.099 113 A HN 0.696 nan 8.150 nan 0.000 0.516 114 F N 1.893 121.872 119.950 0.050 0.000 2.450 114 F HA 0.486 5.012 4.527 -0.001 0.000 0.339 114 F C 1.312 177.156 175.800 0.075 0.000 1.146 114 F CA -0.045 57.999 58.000 0.073 0.000 1.267 114 F CB 0.904 39.961 39.000 0.094 0.000 1.178 114 F HN 0.779 nan 8.300 nan 0.000 0.585 115 S N -0.199 115.658 115.700 0.262 0.000 2.800 115 S HA 0.314 4.784 4.470 -0.001 0.000 0.293 115 S C 0.035 174.603 174.600 -0.053 0.000 1.209 115 S CA -0.760 57.501 58.200 0.102 0.000 0.884 115 S CB 1.226 64.505 63.200 0.132 0.000 1.244 115 S HN 0.324 nan 8.310 nan 0.000 0.540 116 D N 0.041 120.260 120.400 -0.303 0.000 2.264 116 D HA 0.062 4.702 4.640 -0.001 0.000 0.208 116 D C 0.812 176.743 176.300 -0.616 0.000 0.966 116 D CA 1.446 55.120 54.000 -0.545 0.000 0.864 116 D CB -0.282 40.025 40.800 -0.823 0.000 0.933 116 D HN 0.590 nan 8.370 nan 0.000 0.499 117 Y N -0.565 119.713 120.300 -0.036 0.000 2.442 117 Y HA 0.352 4.901 4.550 -0.000 0.000 0.250 117 Y C 0.839 176.712 175.900 -0.045 0.000 1.113 117 Y CA -0.239 57.825 58.100 -0.060 0.000 1.273 117 Y CB 0.732 39.172 38.460 -0.033 0.000 1.138 117 Y HN -0.195 nan 8.280 nan 0.000 0.522 118 I N 0.548 121.185 120.570 0.113 0.000 2.410 118 I HA 0.392 4.562 4.170 -0.001 0.000 0.286 118 I C -1.254 174.883 176.117 0.033 0.000 1.009 118 I CA -0.527 60.837 61.300 0.107 0.000 1.111 118 I CB 1.556 39.675 38.000 0.198 0.000 1.262 118 I HN 0.059 nan 8.210 nan 0.000 0.443 119 H N 6.945 125.904 119.070 -0.185 0.000 3.151 119 H HA 0.305 4.861 4.556 -0.000 0.000 0.333 119 H C -2.908 172.353 175.328 -0.112 0.000 1.093 119 H CA -0.813 54.995 56.048 -0.399 0.000 1.342 119 H CB 2.842 32.451 29.762 -0.254 0.000 1.983 119 H HN 0.238 nan 8.280 nan 0.000 0.503 120 P HA 0.057 nan 4.420 nan 0.000 0.271 120 P C -0.397 176.976 177.300 0.121 0.000 1.218 120 P CA -0.154 62.899 63.100 -0.078 0.000 0.780 120 P CB 1.620 33.204 31.700 -0.193 0.000 0.901 121 V N 3.683 123.599 119.914 0.003 0.000 2.904 121 V HA 0.213 4.333 4.120 -0.001 0.000 0.305 121 V C -0.000 175.925 176.094 -0.281 0.000 1.067 121 V CA -0.383 61.635 62.300 -0.470 0.000 1.044 121 V CB 1.128 32.372 31.823 -0.964 0.000 1.050 121 V HN 0.691 nan 8.190 nan 0.000 0.475 122 C N 5.280 124.345 119.300 -0.392 0.000 2.459 122 C HA 0.486 4.946 4.460 -0.001 0.000 0.374 122 C C 0.173 175.097 174.990 -0.110 0.000 1.241 122 C CA -0.818 58.010 59.018 -0.316 0.000 2.352 122 C CB 0.114 27.402 27.740 -0.752 0.000 2.490 122 C HN 0.733 nan 8.230 nan 0.000 0.583 123 L N 4.525 125.790 121.223 0.070 0.000 2.309 123 L HA 0.410 4.749 4.340 -0.001 0.000 0.282 123 L C -1.849 175.249 176.870 0.380 0.000 1.036 123 L CA -1.382 53.581 54.840 0.205 0.000 0.806 123 L CB 1.555 43.711 42.059 0.161 0.000 1.220 123 L HN 0.469 nan 8.230 nan 0.000 0.429 124 P HA 0.073 nan 4.420 nan 0.000 0.271 124 P C -1.391 176.052 177.300 0.238 0.000 1.216 124 P CA -0.327 62.907 63.100 0.223 0.000 0.776 124 P CB 0.987 32.729 31.700 0.070 0.000 0.881 125 D N 1.023 121.452 120.400 0.050 0.000 2.539 125 D HA 0.224 4.863 4.640 -0.001 0.000 0.276 125 D C 1.545 177.660 176.300 -0.308 0.000 1.206 125 D CA -0.766 53.300 54.000 0.110 0.000 1.081 125 D CB 0.560 41.404 40.800 0.073 0.000 1.142 125 D HN 0.203 nan 8.370 nan 0.000 0.595 126 R N -0.722 119.663 120.500 -0.192 0.000 2.083 126 R HA -0.190 4.150 4.340 -0.001 0.000 0.237 126 R C 1.625 177.647 176.300 -0.464 0.000 1.137 126 R CA 1.546 57.357 56.100 -0.481 0.000 0.951 126 R CB -0.137 30.159 30.300 -0.008 0.000 0.851 126 R HN 0.465 nan 8.270 nan 0.000 0.434 127 E N -0.036 120.003 120.200 -0.268 0.000 2.072 127 E HA -0.038 4.311 4.350 -0.001 0.000 0.191 127 E C 0.035 176.465 176.600 -0.282 0.000 0.985 127 E CA 1.022 57.288 56.400 -0.224 0.000 0.801 127 E CB -0.089 29.525 29.700 -0.144 0.000 0.750 127 E HN 0.204 nan 8.360 nan 0.000 0.452 128 T N 1.564 115.906 114.554 -0.354 0.000 2.793 128 T HA 0.124 4.474 4.350 -0.001 0.000 0.289 128 T C 0.458 174.919 174.700 -0.398 0.000 0.956 128 T CA 0.166 62.001 62.100 -0.442 0.000 1.177 128 T CB 0.481 68.917 68.868 -0.721 0.000 0.897 128 T HN 0.078 nan 8.240 nan 0.000 0.533 129 L N 2.193 123.363 121.223 -0.088 0.000 2.099 129 L HA -0.147 4.193 4.340 -0.001 0.000 0.484 129 L C 0.849 177.681 176.870 -0.064 0.000 0.718 129 L CA 0.962 55.810 54.840 0.013 0.000 3.119 129 L CB -1.225 40.787 42.059 -0.079 0.000 0.745 129 L HN 0.637 nan 8.230 nan 0.000 0.741 130 L N 1.961 123.051 121.223 -0.222 0.000 2.388 130 L HA 0.142 4.482 4.340 -0.001 0.000 0.252 130 L C 0.324 176.980 176.870 -0.357 0.000 1.357 130 L CA 0.614 55.252 54.840 -0.336 0.000 1.214 130 L CB -0.426 41.410 42.059 -0.372 0.000 1.392 130 L HN 0.293 nan 8.230 nan 0.000 0.432 131 Q N 1.201 120.733 119.800 -0.446 0.000 2.359 131 Q HA 0.571 4.911 4.340 -0.001 0.000 0.274 131 Q C -0.338 175.399 176.000 -0.440 0.000 1.074 131 Q CA -0.864 54.608 55.803 -0.553 0.000 0.810 131 Q CB 2.667 30.842 28.738 -0.938 0.000 1.342 131 Q HN 0.509 nan 8.270 nan 0.000 0.427 132 A N 0.774 123.418 122.820 -0.294 0.000 2.561 132 A HA 0.393 4.713 4.320 -0.001 0.000 0.234 132 A C 1.247 178.768 177.584 -0.105 0.000 1.055 132 A CA 1.347 53.278 52.037 -0.177 0.000 0.756 132 A CB -0.590 18.323 19.000 -0.145 0.000 0.986 132 A HN 1.106 nan 8.150 nan 0.000 0.505 133 G N 0.417 109.206 108.800 -0.019 0.000 2.336 133 G HA2 -0.233 3.727 3.960 -0.001 0.000 0.233 133 G HA3 -0.233 3.727 3.960 -0.001 0.000 0.233 133 G C 0.122 175.139 174.900 0.195 0.000 1.053 133 G CA 0.377 45.523 45.100 0.076 0.000 0.625 133 G HN 0.834 nan 8.290 nan 0.000 0.511 134 Y N 2.539 122.796 120.300 -0.071 0.000 2.465 134 Y HA 0.503 5.052 4.550 -0.001 0.000 0.331 134 Y C 1.217 177.092 175.900 -0.041 0.000 1.102 134 Y CA -0.635 57.426 58.100 -0.064 0.000 1.358 134 Y CB 0.575 38.984 38.460 -0.086 0.000 1.213 134 Y HN 0.151 nan 8.280 nan 0.000 0.525 135 K N 2.153 122.590 120.400 0.062 0.000 2.143 135 K HA 0.593 4.912 4.320 -0.001 0.000 0.272 135 K C 0.462 177.058 176.600 -0.007 0.000 1.001 135 K CA -0.427 55.872 56.287 0.021 0.000 0.915 135 K CB 1.254 33.743 32.500 -0.019 0.000 1.047 135 K HN 0.860 nan 8.250 nan 0.000 0.458 136 G N 1.186 109.926 108.800 -0.100 0.000 3.016 136 G HA2 0.543 4.503 3.960 -0.001 0.000 0.270 136 G HA3 0.543 4.503 3.960 -0.001 0.000 0.270 136 G C -1.308 173.219 174.900 -0.622 0.000 1.352 136 G CA -0.617 44.157 45.100 -0.542 0.000 1.060 136 G HN 0.532 nan 8.290 nan 0.000 0.538 137 R N -0.722 119.352 120.500 -0.711 0.000 2.538 137 R HA 0.584 4.924 4.340 -0.001 0.000 0.292 137 R C -1.749 174.352 176.300 -0.332 0.000 1.008 137 R CA -0.417 55.484 56.100 -0.332 0.000 0.896 137 R CB 2.110 32.401 30.300 -0.016 0.000 1.187 137 R HN 0.353 nan 8.270 nan 0.000 0.440 138 V N 3.022 122.836 119.914 -0.168 0.000 2.555 138 V HA 0.573 4.692 4.120 -0.001 0.000 0.302 138 V C -0.153 175.943 176.094 0.003 0.000 1.038 138 V CA -0.666 61.635 62.300 0.002 0.000 0.887 138 V CB 1.891 33.815 31.823 0.168 0.000 0.991 138 V HN 0.981 nan 8.190 nan 0.000 0.434 139 T N 0.294 114.851 114.554 0.005 0.000 2.906 139 T HA 0.963 5.313 4.350 -0.001 0.000 0.295 139 T C -0.180 174.448 174.700 -0.120 0.000 1.061 139 T CA -0.376 61.665 62.100 -0.099 0.000 1.000 139 T CB 2.139 70.909 68.868 -0.163 0.000 1.103 139 T HN 1.470 nan 8.240 nan 0.000 0.486 140 G N -0.306 108.336 108.800 -0.263 0.000 2.338 140 G HA2 0.405 4.364 3.960 -0.001 0.000 0.295 140 G HA3 0.405 4.364 3.960 -0.001 0.000 0.295 140 G C -1.223 173.522 174.900 -0.257 0.000 1.461 140 G CA -0.857 44.113 45.100 -0.217 0.000 0.817 140 G HN 0.675 nan 8.290 nan 0.000 0.556 141 W N 1.169 122.503 121.300 0.056 0.000 3.102 141 W HA 0.367 5.027 4.660 -0.000 0.000 0.401 141 W C 1.117 177.670 176.519 0.057 0.000 1.070 141 W CA -0.125 57.245 57.345 0.042 0.000 1.921 141 W CB 0.867 30.352 29.460 0.043 0.000 1.118 141 W HN 0.828 nan 8.180 nan 0.000 0.647 142 G N 1.443 110.384 108.800 0.235 0.000 2.583 142 G HA2 -0.034 3.926 3.960 -0.001 0.000 0.275 142 G HA3 -0.034 3.926 3.960 -0.001 0.000 0.275 142 G C 0.299 175.287 174.900 0.147 0.000 1.342 142 G CA -0.462 44.750 45.100 0.187 0.000 1.030 142 G HN -0.093 nan 8.290 nan 0.000 0.520 143 N N -0.394 118.388 118.700 0.136 0.000 2.407 143 N HA -0.009 4.730 4.740 -0.001 0.000 0.250 143 N C 1.393 176.950 175.510 0.079 0.000 1.236 143 N CA -0.047 53.069 53.050 0.110 0.000 0.879 143 N CB 1.118 39.680 38.487 0.125 0.000 1.088 143 N HN 0.326 nan 8.380 nan 0.000 0.450 144 L N 0.664 121.921 121.223 0.057 0.000 2.492 144 L HA 0.079 4.418 4.340 -0.001 0.000 0.223 144 L C 0.709 177.586 176.870 0.012 0.000 1.132 144 L CA 0.947 55.808 54.840 0.035 0.000 0.850 144 L CB -0.048 42.029 42.059 0.029 0.000 0.966 144 L HN 0.406 nan 8.230 nan 0.000 0.454 145 K N -1.213 119.186 120.400 -0.002 0.000 2.575 145 K HA 0.094 4.414 4.320 -0.001 0.000 0.279 145 K C 0.267 176.805 176.600 -0.103 0.000 0.969 145 K CA -0.494 55.763 56.287 -0.052 0.000 0.868 145 K CB 2.373 34.832 32.500 -0.070 0.000 1.457 145 K HN -0.243 nan 8.250 nan 0.000 0.426 146 E N 0.791 120.874 120.200 -0.195 0.000 2.077 146 E HA -0.208 4.141 4.350 -0.001 0.000 0.193 146 E C 0.834 176.940 176.600 -0.822 0.000 0.989 146 E CA 2.082 58.245 56.400 -0.396 0.000 0.800 146 E CB 0.147 29.596 29.700 -0.419 0.000 0.746 146 E HN 0.711 nan 8.360 nan 0.000 0.452 147 T N 0.573 114.785 114.554 -0.571 0.000 2.773 147 T HA -0.339 4.011 4.350 -0.001 0.000 0.100 147 T C 0.304 174.643 174.700 -0.602 0.000 1.738 147 T CA 3.661 65.487 62.100 -0.456 0.000 0.777 147 T CB -1.748 67.022 68.868 -0.165 0.000 0.867 147 T HN 0.853 nan 8.240 nan 0.000 0.395 148 W N 0.124 121.439 121.300 0.024 0.000 5.950 148 W HA -0.279 4.381 4.660 -0.001 0.000 0.383 148 W C 0.545 177.074 176.519 0.018 0.000 1.418 148 W CA 0.636 57.994 57.345 0.022 0.000 0.994 148 W CB -2.543 26.931 29.460 0.024 0.000 2.552 148 W HN 0.788 nan 8.180 nan 0.000 1.551 149 K N 0.673 121.080 120.400 0.012 0.000 2.597 149 K HA -0.160 4.160 4.320 -0.001 0.000 0.197 149 K C 2.019 178.637 176.600 0.030 0.000 1.048 149 K CA 1.858 58.158 56.287 0.021 0.000 0.925 149 K CB -0.899 31.615 32.500 0.023 0.000 0.768 149 K HN 0.749 nan 8.250 nan 0.000 0.510 150 G N 0.871 109.689 108.800 0.030 0.000 4.610 150 G HA2 -0.371 3.589 3.960 -0.001 0.000 0.323 150 G HA3 -0.371 3.589 3.960 -0.001 0.000 0.323 150 G C -0.196 174.740 174.900 0.060 0.000 1.377 150 G CA 0.443 45.569 45.100 0.044 0.000 1.023 150 G HN 0.418 nan 8.290 nan 0.000 0.755 151 Q N 2.066 121.905 119.800 0.065 0.000 2.309 151 Q HA 0.535 4.875 4.340 -0.001 0.000 0.264 151 Q C -2.366 173.682 176.000 0.080 0.000 1.008 151 Q CA -1.789 54.065 55.803 0.085 0.000 0.853 151 Q CB 2.748 31.540 28.738 0.090 0.000 1.314 151 Q HN 0.481 nan 8.270 nan 0.000 0.448 152 P HA -0.003 nan 4.420 nan 0.000 0.274 152 P C 0.050 177.408 177.300 0.097 0.000 1.237 152 P CA -0.138 63.013 63.100 0.086 0.000 0.793 152 P CB 1.181 32.932 31.700 0.086 0.000 0.977 153 S N 0.158 115.896 115.700 0.064 0.000 2.501 153 S HA 0.141 4.611 4.470 -0.001 0.000 0.220 153 S C 0.755 175.386 174.600 0.051 0.000 0.997 153 S CA 0.176 58.408 58.200 0.054 0.000 0.919 153 S CB -0.119 63.102 63.200 0.035 0.000 0.778 153 S HN 0.313 nan 8.310 nan 0.000 0.523 154 V N 1.188 121.121 119.914 0.032 0.000 3.114 154 V HA 0.450 4.570 4.120 -0.001 0.000 0.308 154 V C -0.746 175.298 176.094 -0.084 0.000 1.168 154 V CA -1.255 60.995 62.300 -0.084 0.000 1.015 154 V CB 2.053 33.725 31.823 -0.252 0.000 1.050 154 V HN 0.436 nan 8.190 nan 0.000 0.433 155 L N 3.894 124.973 121.223 -0.240 0.000 2.640 155 L HA 0.110 4.449 4.340 -0.001 0.000 0.280 155 L C 0.157 176.809 176.870 -0.363 0.000 1.229 155 L CA 1.027 55.494 54.840 -0.622 0.000 0.919 155 L CB 0.151 41.782 42.059 -0.712 0.000 1.168 155 L HN 0.622 nan 8.230 nan 0.000 0.496 156 Q N 3.892 123.496 119.800 -0.327 0.000 2.214 156 Q HA 0.583 4.923 4.340 -0.001 0.000 0.251 156 Q C -0.974 174.933 176.000 -0.156 0.000 0.936 156 Q CA -0.487 55.217 55.803 -0.166 0.000 0.894 156 Q CB 2.250 30.937 28.738 -0.084 0.000 1.252 156 Q HN 0.575 nan 8.270 nan 0.000 0.448 157 V N 1.305 121.167 119.914 -0.087 0.000 2.760 157 V HA 0.709 4.829 4.120 -0.001 0.000 0.309 157 V C -1.541 174.543 176.094 -0.016 0.000 1.077 157 V CA -0.660 61.601 62.300 -0.065 0.000 0.910 157 V CB 2.300 34.077 31.823 -0.076 0.000 1.008 157 V HN 0.523 nan 8.190 nan 0.000 0.424 158 V N 6.129 126.044 119.914 0.001 0.000 2.888 158 V HA 0.656 4.775 4.120 -0.001 0.000 0.309 158 V C -1.077 175.034 176.094 0.029 0.000 1.114 158 V CA -0.703 61.621 62.300 0.041 0.000 0.940 158 V CB 2.646 34.516 31.823 0.077 0.000 1.021 158 V HN 0.974 nan 8.190 nan 0.000 0.426 159 N N 6.046 124.786 118.700 0.066 0.000 2.422 159 N HA 0.634 5.374 4.740 -0.001 0.000 0.266 159 N C -1.169 174.376 175.510 0.057 0.000 1.007 159 N CA -0.098 52.974 53.050 0.037 0.000 0.941 159 N CB 1.582 40.113 38.487 0.073 0.000 1.115 159 N HN 0.561 nan 8.380 nan 0.000 0.492 160 L N 3.473 124.666 121.223 -0.051 0.000 2.410 160 L HA 0.525 4.865 4.340 -0.001 0.000 0.270 160 L C -2.341 174.474 176.870 -0.092 0.000 0.983 160 L CA -1.902 52.863 54.840 -0.124 0.000 0.822 160 L CB 3.029 45.119 42.059 0.051 0.000 1.285 160 L HN 0.234 nan 8.230 nan 0.000 0.409 161 P HA 0.235 nan 4.420 nan 0.000 0.279 161 P C -0.434 176.839 177.300 -0.044 0.000 1.239 161 P CA -0.252 62.775 63.100 -0.122 0.000 0.789 161 P CB 1.253 32.825 31.700 -0.214 0.000 0.933 162 I N 2.030 122.597 120.570 -0.005 0.000 2.634 162 I HA 0.085 4.255 4.170 -0.001 0.000 0.284 162 I C 0.582 176.623 176.117 -0.127 0.000 1.124 162 I CA -0.264 60.984 61.300 -0.086 0.000 1.417 162 I CB 0.592 38.483 38.000 -0.183 0.000 1.396 162 I HN 0.059 nan 8.210 nan 0.000 0.571 163 V N 5.487 125.297 119.914 -0.173 0.000 2.547 163 V HA 0.182 4.302 4.120 -0.001 0.000 0.299 163 V C 0.106 176.079 176.094 -0.201 0.000 1.040 163 V CA -0.951 61.200 62.300 -0.249 0.000 0.913 163 V CB 1.609 33.127 31.823 -0.507 0.000 0.992 163 V HN 0.717 nan 8.190 nan 0.000 0.449 164 E N 4.796 124.893 120.200 -0.172 0.000 2.452 164 E HA 0.030 4.380 4.350 -0.001 0.000 0.261 164 E C 0.798 177.342 176.600 -0.092 0.000 0.987 164 E CA -0.162 56.168 56.400 -0.118 0.000 0.926 164 E CB 0.649 30.294 29.700 -0.092 0.000 0.934 164 E HN 0.515 nan 8.360 nan 0.000 0.452 165 R N 2.015 122.491 120.500 -0.041 0.000 2.113 165 R HA -0.155 4.185 4.340 -0.001 0.000 0.244 165 R C -0.574 175.741 176.300 0.026 0.000 1.142 165 R CA 2.034 58.143 56.100 0.015 0.000 0.953 165 R CB -1.323 29.001 30.300 0.040 0.000 0.860 165 R HN 0.539 nan 8.270 nan 0.000 0.438 166 P HA -0.069 nan 4.420 nan 0.000 0.218 166 P C 1.495 178.807 177.300 0.021 0.000 1.149 166 P CA 1.156 64.269 63.100 0.021 0.000 0.817 166 P CB -0.042 31.664 31.700 0.009 0.000 0.785 167 V N -0.034 119.865 119.914 -0.026 0.000 2.548 167 V HA -0.193 3.927 4.120 -0.001 0.000 0.249 167 V C 2.858 178.930 176.094 -0.037 0.000 1.055 167 V CA 1.672 63.942 62.300 -0.049 0.000 1.065 167 V CB -1.485 30.250 31.823 -0.147 0.000 0.681 167 V HN 0.169 nan 8.190 nan 0.000 0.462 168 c N -0.291 118.282 118.600 -0.045 0.000 2.446 168 c HA -0.120 4.450 4.570 -0.001 0.000 0.277 168 c C 2.772 177.046 174.090 0.306 0.000 1.275 168 c CA 1.185 57.570 56.329 0.093 0.000 1.727 168 c CB -0.776 41.789 42.510 0.092 0.000 2.010 168 c HN 0.596 nan 8.230 nan 0.000 0.486 169 K N 0.892 121.413 120.400 0.202 0.000 2.057 169 K HA -0.174 4.146 4.320 -0.001 0.000 0.207 169 K C 1.179 177.874 176.600 0.159 0.000 1.049 169 K CA 1.848 58.241 56.287 0.177 0.000 0.931 169 K CB -0.190 32.378 32.500 0.113 0.000 0.714 169 K HN 0.394 nan 8.250 nan 0.000 0.440 170 D N -0.118 120.364 120.400 0.137 0.000 2.363 170 D HA -0.065 4.575 4.640 -0.001 0.000 0.220 170 D C 1.661 178.058 176.300 0.163 0.000 0.994 170 D CA 0.865 54.940 54.000 0.124 0.000 0.890 170 D CB 0.266 41.122 40.800 0.094 0.000 0.906 170 D HN 0.318 nan 8.370 nan 0.000 0.530 171 S N -1.351 114.491 115.700 0.237 0.000 2.496 171 S HA 0.012 4.482 4.470 -0.001 0.000 0.224 171 S C 1.043 175.793 174.600 0.249 0.000 0.996 171 S CA 0.156 58.528 58.200 0.286 0.000 0.927 171 S CB 0.349 63.830 63.200 0.469 0.000 0.774 171 S HN 0.110 nan 8.310 nan 0.000 0.524 172 T N -0.199 114.495 114.554 0.233 0.000 2.864 172 T HA 0.502 4.851 4.350 -0.001 0.000 0.299 172 T C -0.091 174.679 174.700 0.117 0.000 1.166 172 T CA -0.867 61.347 62.100 0.189 0.000 1.007 172 T CB 1.638 70.656 68.868 0.250 0.000 1.219 172 T HN 0.123 nan 8.240 nan 0.000 0.506 173 R N 1.004 121.548 120.500 0.074 0.000 2.290 173 R HA 0.366 4.706 4.340 -0.001 0.000 0.197 173 R C 0.467 176.760 176.300 -0.012 0.000 0.913 173 R CA 0.047 56.164 56.100 0.030 0.000 1.040 173 R CB 0.077 30.387 30.300 0.017 0.000 0.992 173 R HN 0.527 nan 8.270 nan 0.000 0.500 174 I N 1.955 122.507 120.570 -0.030 0.000 2.588 174 I HA 0.024 4.193 4.170 -0.001 0.000 0.283 174 I C 0.821 176.878 176.117 -0.100 0.000 1.119 174 I CA -0.231 60.987 61.300 -0.136 0.000 1.419 174 I CB 0.526 38.340 38.000 -0.310 0.000 1.394 174 I HN -0.014 nan 8.210 nan 0.000 0.562 175 R N 6.000 126.425 120.500 -0.126 0.000 2.489 175 R HA 0.240 4.580 4.340 -0.001 0.000 0.287 175 R C -0.812 175.454 176.300 -0.056 0.000 1.053 175 R CA -0.386 55.670 56.100 -0.074 0.000 1.036 175 R CB 0.443 30.694 30.300 -0.082 0.000 0.966 175 R HN 0.426 nan 8.270 nan 0.000 0.432 176 I N 4.297 124.878 120.570 0.019 0.000 2.359 176 I HA 0.169 4.339 4.170 -0.001 0.000 0.294 176 I C 0.876 177.043 176.117 0.084 0.000 0.987 176 I CA -0.264 61.088 61.300 0.087 0.000 1.225 176 I CB 1.247 39.348 38.000 0.168 0.000 1.366 176 I HN 0.729 nan 8.210 nan 0.000 0.466 177 T N 0.377 114.993 114.554 0.102 0.000 2.937 177 T HA 0.374 4.724 4.350 -0.001 0.000 0.283 177 T C 0.506 175.274 174.700 0.112 0.000 1.012 177 T CA -0.570 61.575 62.100 0.075 0.000 0.997 177 T CB 1.546 70.438 68.868 0.039 0.000 1.136 177 T HN 0.400 nan 8.240 nan 0.000 0.551 178 D N 0.167 120.608 120.400 0.070 0.000 2.371 178 D HA 0.042 4.681 4.640 -0.001 0.000 0.221 178 D C 1.101 177.434 176.300 0.056 0.000 0.986 178 D CA 0.478 54.515 54.000 0.062 0.000 0.899 178 D CB -0.103 40.701 40.800 0.007 0.000 0.902 178 D HN 0.422 nan 8.370 nan 0.000 0.530 179 N N -0.019 118.730 118.700 0.081 0.000 2.370 179 N HA 0.088 4.827 4.740 -0.001 0.000 0.198 179 N C -0.042 175.617 175.510 0.249 0.000 1.156 179 N CA 0.333 53.450 53.050 0.112 0.000 0.839 179 N CB 0.270 38.784 38.487 0.045 0.000 0.989 179 N HN 0.326 nan 8.380 nan 0.000 0.468 180 M N -0.244 119.536 119.600 0.301 0.000 2.631 180 M HA 0.540 5.019 4.480 -0.001 0.000 0.288 180 M C -1.198 175.353 176.300 0.419 0.000 1.260 180 M CA -1.138 54.357 55.300 0.325 0.000 0.842 180 M CB 2.536 35.349 32.600 0.355 0.000 1.743 180 M HN -0.095 nan 8.290 nan 0.000 0.461 181 F N -0.203 119.880 119.950 0.221 0.000 2.662 181 F HA 0.880 5.407 4.527 -0.000 0.000 0.312 181 F C -1.220 174.532 175.800 -0.081 0.000 1.113 181 F CA -1.443 56.593 58.000 0.059 0.000 0.951 181 F CB 0.929 39.880 39.000 -0.081 0.000 1.344 181 F HN 0.956 nan 8.300 nan 0.000 0.462 182 c N 1.893 120.459 118.600 -0.057 0.000 2.614 182 c HA 1.021 5.590 4.570 -0.001 0.000 0.320 182 c C -0.532 173.478 174.090 -0.132 0.000 1.200 182 c CA 0.019 56.067 56.329 -0.468 0.000 1.700 182 c CB 0.649 42.414 42.510 -1.242 0.000 2.275 182 c HN 1.536 nan 8.230 nan 0.000 0.492 183 A N 2.115 124.920 122.820 -0.025 0.000 2.449 183 A HA 0.763 5.083 4.320 -0.001 0.000 0.302 183 A C -1.335 176.354 177.584 0.176 0.000 1.048 183 A CA -0.511 51.568 52.037 0.070 0.000 0.708 183 A CB 0.661 19.718 19.000 0.096 0.000 1.274 183 A HN 0.912 nan 8.150 nan 0.000 0.410 184 Y N 0.975 121.396 120.300 0.202 0.000 2.314 184 Y HA 0.225 4.775 4.550 -0.001 0.000 0.334 184 Y C 1.504 177.553 175.900 0.247 0.000 1.266 184 Y CA 0.303 58.510 58.100 0.178 0.000 1.391 184 Y CB 0.983 39.503 38.460 0.100 0.000 1.306 184 Y HN 0.719 nan 8.280 nan 0.000 0.558 185 K N 0.982 121.618 120.400 0.393 0.000 2.426 185 K HA 0.044 4.363 4.320 -0.001 0.000 0.193 185 K C -0.110 176.608 176.600 0.197 0.000 1.028 185 K CA 0.042 56.523 56.287 0.324 0.000 1.047 185 K CB 0.047 32.692 32.500 0.241 0.000 0.821 185 K HN 0.573 nan 8.250 nan 0.000 0.513 186 K N 1.661 121.886 120.400 -0.292 0.000 5.365 186 K HA -0.268 4.051 4.320 -0.001 0.000 0.564 186 K C 0.047 176.352 176.600 -0.490 0.000 2.545 186 K CA 1.197 57.172 56.287 -0.520 0.000 1.976 186 K CB -0.102 31.799 32.500 -0.998 0.000 1.595 186 K HN 0.389 nan 8.250 nan 0.000 0.346 187 R N 0.000 120.332 120.500 -0.281 0.000 3.080 187 R HA 0.831 5.170 4.340 -0.001 0.000 0.248 187 R C -0.144 176.236 176.300 0.133 0.000 1.324 187 R CA -0.697 55.400 56.100 -0.005 0.000 1.036 187 R CB 1.648 31.950 30.300 0.002 0.000 1.360 187 R HN 0.872 nan 8.270 nan 0.000 0.479 188 G N -0.008 108.885 108.800 0.155 0.000 2.317 188 G HA2 0.305 4.265 3.960 -0.001 0.000 0.445 188 G HA3 0.305 4.265 3.960 -0.001 0.000 0.445 188 G C -2.065 172.928 174.900 0.156 0.000 1.486 188 G CA -0.144 45.048 45.100 0.154 0.000 0.991 188 G HN 0.790 nan 8.290 nan 0.000 0.660 189 D N -1.123 119.354 120.400 0.127 0.000 2.798 189 D HA 0.697 5.337 4.640 -0.001 0.000 0.265 189 D C 0.182 176.554 176.300 0.121 0.000 1.223 189 D CA 0.691 54.767 54.000 0.127 0.000 0.743 189 D CB 1.222 42.068 40.800 0.076 0.000 1.276 189 D HN 1.336 nan 8.370 nan 0.000 0.421 190 A N 0.073 122.972 122.820 0.132 0.000 2.257 190 A HA 0.795 5.114 4.320 -0.001 0.000 0.289 190 A C 0.011 177.648 177.584 0.089 0.000 1.095 190 A CA -0.085 52.023 52.037 0.118 0.000 0.836 190 A CB 0.841 19.916 19.000 0.125 0.000 1.111 190 A HN 0.726 nan 8.150 nan 0.000 0.497 191 c N -1.250 117.413 118.600 0.105 0.000 3.276 191 c HA 0.506 5.075 4.570 -0.001 0.000 0.370 191 c C -0.215 173.967 174.090 0.154 0.000 1.624 191 c CA -0.513 55.890 56.329 0.123 0.000 1.179 191 c CB 0.738 43.314 42.510 0.109 0.000 1.909 191 c HN 1.043 nan 8.230 nan 0.000 0.434 192 E N 0.229 120.540 120.200 0.185 0.000 2.652 192 E HA 0.330 4.679 4.350 -0.001 0.000 0.255 192 E C 1.040 177.747 176.600 0.177 0.000 0.952 192 E CA 1.583 58.100 56.400 0.195 0.000 0.947 192 E CB -0.030 29.805 29.700 0.225 0.000 0.912 192 E HN 1.471 nan 8.360 nan 0.000 0.489 193 G N 4.501 113.408 108.800 0.178 0.000 2.213 193 G HA2 -0.236 3.724 3.960 -0.001 0.000 0.236 193 G HA3 -0.236 3.724 3.960 -0.001 0.000 0.236 193 G C 0.607 175.624 174.900 0.196 0.000 0.991 193 G CA 0.267 45.472 45.100 0.176 0.000 0.629 193 G HN 0.673 nan 8.290 nan 0.000 0.517 194 D N 0.909 121.419 120.400 0.183 0.000 2.333 194 D HA 0.181 4.821 4.640 -0.001 0.000 0.208 194 D C 1.443 177.850 176.300 0.177 0.000 0.984 194 D CA 0.713 54.819 54.000 0.175 0.000 0.873 194 D CB 0.086 40.975 40.800 0.149 0.000 0.935 194 D HN 0.366 nan 8.370 nan 0.000 0.521 195 S N -0.546 115.263 115.700 0.183 0.000 2.561 195 S HA 0.260 4.730 4.470 -0.001 0.000 0.294 195 S C 1.590 176.262 174.600 0.121 0.000 1.294 195 S CA 0.897 59.201 58.200 0.173 0.000 1.055 195 S CB 0.894 64.217 63.200 0.206 0.000 0.819 195 S HN 0.480 nan 8.310 nan 0.000 0.503 196 G N 1.936 110.809 108.800 0.122 0.000 2.284 196 G HA2 -0.207 3.753 3.960 -0.001 0.000 0.247 196 G HA3 -0.207 3.753 3.960 -0.001 0.000 0.247 196 G C 0.445 175.457 174.900 0.185 0.000 1.012 196 G CA 0.009 45.186 45.100 0.129 0.000 0.618 196 G HN 1.181 nan 8.290 nan 0.000 0.521 197 G N 1.518 110.437 108.800 0.198 0.000 2.544 197 G HA2 0.516 4.475 3.960 -0.001 0.000 0.242 197 G HA3 0.516 4.475 3.960 -0.001 0.000 0.242 197 G C -1.788 173.263 174.900 0.251 0.000 1.247 197 G CA 0.069 45.295 45.100 0.210 0.000 0.840 197 G HN 0.415 nan 8.290 nan 0.000 0.578 198 P HA 0.270 nan 4.420 nan 0.000 0.288 198 P C -1.279 176.191 177.300 0.284 0.000 1.267 198 P CA -0.596 62.665 63.100 0.269 0.000 0.815 198 P CB 1.483 33.320 31.700 0.228 0.000 0.989 199 F N 4.895 124.944 119.950 0.164 0.000 2.308 199 F HA 0.342 4.869 4.527 -0.001 0.000 0.370 199 F C -0.382 175.485 175.800 0.111 0.000 1.100 199 F CA -0.675 57.373 58.000 0.079 0.000 1.108 199 F CB 0.463 39.415 39.000 -0.080 0.000 1.293 199 F HN 0.131 nan 8.300 nan 0.000 0.478 200 V N 4.214 124.114 119.914 -0.024 0.000 2.850 200 V HA 0.694 4.814 4.120 -0.001 0.000 0.315 200 V C -0.523 175.645 176.094 0.123 0.000 1.064 200 V CA -0.916 61.468 62.300 0.138 0.000 0.979 200 V CB 2.015 33.980 31.823 0.238 0.000 1.039 200 V HN 0.777 nan 8.190 nan 0.000 0.452 201 M N 2.549 122.269 119.600 0.201 0.000 2.326 201 M HA 0.480 4.959 4.480 -0.001 0.000 0.292 201 M C -0.872 175.330 176.300 -0.164 0.000 1.081 201 M CA -0.474 54.845 55.300 0.032 0.000 0.919 201 M CB 2.604 35.225 32.600 0.035 0.000 1.634 201 M HN 0.803 nan 8.290 nan 0.000 0.451 202 K N 1.622 121.649 120.400 -0.622 0.000 2.262 202 K HA 0.340 4.660 4.320 -0.001 0.000 0.282 202 K C 0.335 176.672 176.600 -0.438 0.000 1.066 202 K CA -0.073 55.640 56.287 -0.957 0.000 0.901 202 K CB 1.379 32.923 32.500 -1.594 0.000 1.089 202 K HN 0.758 nan 8.250 nan 0.000 0.476 203 S N 3.818 119.382 115.700 -0.228 0.000 2.118 203 S HA -0.179 4.290 4.470 -0.001 0.000 0.160 203 S C 0.856 175.360 174.600 -0.159 0.000 1.407 203 S CA 1.279 59.401 58.200 -0.130 0.000 2.425 203 S CB -0.385 62.831 63.200 0.026 0.000 0.270 203 S HN 1.035 nan 8.310 nan 0.000 0.349 204 N N 0.678 119.372 118.700 -0.009 0.000 2.048 204 N HA -0.380 4.359 4.740 -0.001 0.000 0.229 204 N C -0.151 175.356 175.510 -0.005 0.000 1.384 204 N CA 1.197 54.253 53.050 0.010 0.000 0.812 204 N CB -1.433 37.085 38.487 0.051 0.000 1.303 204 N HN 0.612 nan 8.380 nan 0.000 0.639 205 N N -1.362 117.309 118.700 -0.048 0.000 2.778 205 N HA -0.178 4.561 4.740 -0.001 0.000 0.249 205 N C -0.778 174.666 175.510 -0.110 0.000 1.069 205 N CA 1.467 54.460 53.050 -0.095 0.000 0.831 205 N CB -0.895 37.563 38.487 -0.048 0.000 1.142 205 N HN 0.606 nan 8.380 nan 0.000 0.573 206 R N -0.897 119.560 120.500 -0.071 0.000 2.500 206 R HA 0.375 4.715 4.340 -0.001 0.000 0.277 206 R C -0.302 175.871 176.300 -0.212 0.000 1.026 206 R CA -0.492 55.549 56.100 -0.099 0.000 1.058 206 R CB 0.598 30.792 30.300 -0.176 0.000 1.078 206 R HN 0.083 nan 8.270 nan 0.000 0.509 207 W N 1.521 122.683 121.300 -0.230 0.000 2.365 207 W HA 0.278 4.938 4.660 -0.000 0.000 0.316 207 W C -0.520 175.696 176.519 -0.505 0.000 1.164 207 W CA 0.011 57.195 57.345 -0.267 0.000 1.204 207 W CB 0.529 29.785 29.460 -0.340 0.000 1.213 207 W HN 0.390 nan 8.180 nan 0.000 0.539 208 Y N 1.210 121.486 120.300 -0.041 0.000 2.409 208 Y HA 0.212 4.762 4.550 -0.001 0.000 0.343 208 Y C 0.158 176.043 175.900 -0.025 0.000 0.973 208 Y CA -1.400 56.662 58.100 -0.063 0.000 1.064 208 Y CB 1.830 40.265 38.460 -0.040 0.000 1.207 208 Y HN 0.317 nan 8.280 nan 0.000 0.452 209 Q N 3.719 123.577 119.800 0.096 0.000 2.389 209 Q HA 0.178 4.518 4.340 -0.001 0.000 0.244 209 Q C 0.111 176.249 176.000 0.231 0.000 1.056 209 Q CA -0.326 55.558 55.803 0.135 0.000 0.908 209 Q CB 0.565 29.352 28.738 0.083 0.000 1.273 209 Q HN 0.758 nan 8.270 nan 0.000 0.471 210 M N 1.895 121.663 119.600 0.281 0.000 2.435 210 M HA 0.253 4.733 4.480 -0.001 0.000 0.265 210 M C 0.765 177.257 176.300 0.320 0.000 1.104 210 M CA 0.554 55.980 55.300 0.211 0.000 1.140 210 M CB -0.027 32.618 32.600 0.075 0.000 1.372 210 M HN 0.560 nan 8.290 nan 0.000 0.456 211 G N 0.151 109.219 108.800 0.447 0.000 2.708 211 G HA2 0.719 4.679 3.960 -0.001 0.000 0.289 211 G HA3 0.719 4.679 3.960 -0.001 0.000 0.289 211 G C -1.518 173.608 174.900 0.377 0.000 1.416 211 G CA -0.641 44.711 45.100 0.419 0.000 0.829 211 G HN 0.124 nan 8.290 nan 0.000 0.480 212 I N 0.452 121.216 120.570 0.323 0.000 2.465 212 I HA 0.282 4.452 4.170 -0.001 0.000 0.291 212 I C -0.027 176.269 176.117 0.298 0.000 1.014 212 I CA -1.101 60.382 61.300 0.305 0.000 1.093 212 I CB 2.393 40.532 38.000 0.231 0.000 1.267 212 I HN 0.130 nan 8.210 nan 0.000 0.431 213 V N 5.079 125.170 119.914 0.295 0.000 2.458 213 V HA -0.037 4.083 4.120 -0.001 0.000 0.287 213 V C 0.904 177.048 176.094 0.082 0.000 1.009 213 V CA 0.773 63.126 62.300 0.090 0.000 1.091 213 V CB 0.720 32.632 31.823 0.149 0.000 0.960 213 V HN 0.978 nan 8.190 nan 0.000 0.476 214 S N 5.559 121.231 115.700 -0.045 0.000 2.877 214 S HA 0.308 4.777 4.470 -0.001 0.000 0.230 214 S C 0.088 174.845 174.600 0.261 0.000 0.999 214 S CA 0.043 58.363 58.200 0.201 0.000 0.866 214 S CB 0.473 63.815 63.200 0.236 0.000 0.819 214 S HN 0.871 nan 8.310 nan 0.000 0.607 215 W N -0.337 120.924 121.300 -0.066 0.000 2.959 215 W HA 0.623 5.283 4.660 -0.000 0.000 0.358 215 W C -0.486 176.049 176.519 0.026 0.000 1.228 215 W CA -0.488 56.823 57.345 -0.058 0.000 1.183 215 W CB 0.304 29.704 29.460 -0.100 0.000 1.467 215 W HN 0.492 nan 8.180 nan 0.000 0.578 216 G N 0.202 109.223 108.800 0.367 0.000 2.488 216 G HA2 0.500 4.459 3.960 -0.001 0.000 0.301 216 G HA3 0.500 4.459 3.960 -0.001 0.000 0.301 216 G C -2.063 173.060 174.900 0.371 0.000 1.339 216 G CA -0.802 44.441 45.100 0.238 0.000 0.803 216 G HN 0.535 nan 8.290 nan 0.000 0.482 220 c N 0.620 119.241 118.600 0.036 0.000 3.236 220 c HA 0.775 5.345 4.570 -0.001 0.000 0.208 220 c C 0.184 174.267 174.090 -0.011 0.000 1.879 220 c CA -0.521 55.822 56.329 0.024 0.000 1.262 220 c CB -1.247 41.280 42.510 0.029 0.000 2.186 220 c HN 0.661 nan 8.230 nan 0.000 0.552 221 R N 0.065 120.531 120.500 -0.057 0.000 3.062 221 R HA 0.183 4.523 4.340 -0.001 0.000 0.279 221 R C -2.095 174.148 176.300 -0.096 0.000 1.003 221 R CA -0.783 55.282 56.100 -0.060 0.000 0.872 221 R CB 0.562 30.839 30.300 -0.039 0.000 1.280 221 R HN 0.185 nan 8.270 nan 0.000 0.516 222 D N 0.489 120.847 120.400 -0.069 0.000 2.389 222 D HA 0.253 4.893 4.640 -0.001 0.000 0.247 222 D C 1.254 177.497 176.300 -0.095 0.000 1.128 222 D CA 1.705 55.661 54.000 -0.074 0.000 0.884 222 D CB 1.339 42.122 40.800 -0.028 0.000 1.194 222 D HN 0.778 nan 8.370 nan 0.000 0.441 223 G N 1.780 110.490 108.800 -0.151 0.000 2.179 223 G HA2 -0.244 3.716 3.960 -0.001 0.000 0.260 223 G HA3 -0.244 3.716 3.960 -0.001 0.000 0.260 223 G C 0.360 175.114 174.900 -0.242 0.000 0.977 223 G CA 0.189 45.227 45.100 -0.103 0.000 0.641 223 G HN 0.408 nan 8.290 nan 0.000 0.533 224 K N -0.417 119.712 120.400 -0.452 0.000 2.203 224 K HA 0.738 5.057 4.320 -0.001 0.000 0.251 224 K C -0.955 175.155 176.600 -0.817 0.000 0.944 224 K CA -0.623 55.441 56.287 -0.372 0.000 0.829 224 K CB 1.670 34.101 32.500 -0.116 0.000 1.125 224 K HN 0.211 nan 8.250 nan 0.000 0.430 225 Y N -1.340 118.942 120.300 -0.030 0.000 2.512 225 Y HA 0.386 4.935 4.550 -0.001 0.000 0.348 225 Y C 0.813 176.515 175.900 -0.330 0.000 0.990 225 Y CA -1.127 56.863 58.100 -0.183 0.000 1.033 225 Y CB 1.908 40.182 38.460 -0.310 0.000 1.259 225 Y HN 0.698 nan 8.280 nan 0.000 0.461 226 G N 1.561 110.275 108.800 -0.143 0.000 2.442 226 G HA2 0.396 4.355 3.960 -0.001 0.000 0.249 226 G HA3 0.396 4.355 3.960 -0.001 0.000 0.249 226 G C -1.295 173.198 174.900 -0.679 0.000 1.263 226 G CA -0.095 44.822 45.100 -0.306 0.000 0.846 226 G HN 0.366 nan 8.290 nan 0.000 0.555 227 F N 0.528 119.931 119.950 -0.912 0.000 2.443 227 F HA 0.540 5.066 4.527 -0.000 0.000 0.335 227 F C -0.339 174.799 175.800 -1.103 0.000 1.104 227 F CA -0.318 57.078 58.000 -1.008 0.000 1.013 227 F CB 1.958 39.955 39.000 -1.673 0.000 1.136 227 F HN 0.338 nan 8.300 nan 0.000 0.470 228 Y N -0.030 119.918 120.300 -0.585 0.000 2.499 228 Y HA 0.398 4.947 4.550 -0.000 0.000 0.347 228 Y C 0.152 175.813 175.900 -0.400 0.000 0.987 228 Y CA -1.407 56.332 58.100 -0.601 0.000 1.044 228 Y CB 1.639 39.396 38.460 -1.173 0.000 1.245 228 Y HN 0.383 nan 8.280 nan 0.000 0.461 229 T N 2.777 117.350 114.554 0.031 0.000 2.799 229 T HA -0.025 4.325 4.350 -0.001 0.000 0.296 229 T C -0.233 174.610 174.700 0.237 0.000 0.947 229 T CA -0.130 62.063 62.100 0.154 0.000 1.141 229 T CB -0.297 68.678 68.868 0.179 0.000 0.891 229 T HN 0.445 nan 8.240 nan 0.000 0.533 230 H N 4.603 123.810 119.070 0.228 0.000 3.160 230 H HA 0.118 4.674 4.556 -0.001 0.000 0.257 230 H C 1.014 176.514 175.328 0.286 0.000 1.140 230 H CA -0.445 55.826 56.048 0.372 0.000 1.492 230 H CB 0.128 30.096 29.762 0.342 0.000 1.529 230 H HN 0.385 nan 8.280 nan 0.000 0.490 231 V N 6.290 126.481 119.914 0.462 0.000 2.295 231 V HA -0.282 3.838 4.120 -0.001 0.000 0.246 231 V C 2.213 178.549 176.094 0.403 0.000 1.049 231 V CA 1.853 64.383 62.300 0.384 0.000 1.024 231 V CB -0.885 31.129 31.823 0.318 0.000 0.648 231 V HN 0.613 nan 8.190 nan 0.000 0.447 232 F N 1.126 121.305 119.950 0.382 0.000 2.171 232 F HA -0.141 4.385 4.527 -0.000 0.000 0.300 232 F C 2.591 178.512 175.800 0.202 0.000 1.090 232 F CA 1.553 59.719 58.000 0.277 0.000 1.293 232 F CB -0.285 38.870 39.000 0.258 0.000 1.013 232 F HN -0.047 nan 8.300 nan 0.000 0.486 233 R N -0.186 120.371 120.500 0.096 0.000 2.127 233 R HA -0.084 4.256 4.340 -0.001 0.000 0.238 233 R C 1.533 177.784 176.300 -0.081 0.000 1.134 233 R CA 0.844 56.849 56.100 -0.158 0.000 0.975 233 R CB -0.633 29.504 30.300 -0.271 0.000 0.865 233 R HN 0.295 nan 8.270 nan 0.000 0.447 234 L N 0.386 121.641 121.223 0.054 0.000 2.769 234 L HA 0.144 4.484 4.340 -0.001 0.000 0.240 234 L C 1.840 178.825 176.870 0.192 0.000 1.163 234 L CA 0.318 55.252 54.840 0.157 0.000 0.962 234 L CB -0.336 41.856 42.059 0.221 0.000 1.258 234 L HN 0.069 nan 8.230 nan 0.000 0.513 235 K N 0.829 121.239 120.400 0.017 0.000 2.209 235 K HA -0.196 4.124 4.320 -0.001 0.000 0.204 235 K C 1.987 178.579 176.600 -0.014 0.000 1.048 235 K CA 1.132 57.419 56.287 -0.001 0.000 0.940 235 K CB 0.324 32.758 32.500 -0.110 0.000 0.729 235 K HN 0.148 nan 8.250 nan 0.000 0.451 236 K N -0.399 119.987 120.400 -0.023 0.000 2.057 236 K HA -0.189 4.130 4.320 -0.001 0.000 0.206 236 K C 1.850 178.474 176.600 0.040 0.000 1.050 236 K CA 1.543 57.825 56.287 -0.009 0.000 0.935 236 K CB -0.245 32.253 32.500 -0.004 0.000 0.715 236 K HN 0.300 nan 8.250 nan 0.000 0.439 237 W N 1.466 122.747 121.300 -0.032 0.000 2.388 237 W HA -0.093 4.567 4.660 -0.001 0.000 0.294 237 W C 1.378 177.854 176.519 -0.071 0.000 1.212 237 W CA 1.106 58.424 57.345 -0.045 0.000 1.271 237 W CB -0.118 29.341 29.460 -0.001 0.000 1.126 237 W HN -0.028 nan 8.180 nan 0.000 0.535 238 I N 0.757 121.276 120.570 -0.084 0.000 2.127 238 I HA -0.396 3.773 4.170 -0.001 0.000 0.241 238 I C 2.480 178.328 176.117 -0.449 0.000 1.075 238 I CA 1.930 63.034 61.300 -0.328 0.000 1.334 238 I CB -0.850 37.134 38.000 -0.026 0.000 1.040 238 I HN 0.082 nan 8.210 nan 0.000 0.405 239 Q N 0.364 120.001 119.800 -0.272 0.000 2.226 239 Q HA -0.246 4.094 4.340 -0.001 0.000 0.204 239 Q C 2.185 177.993 176.000 -0.319 0.000 0.975 239 Q CA 1.315 56.958 55.803 -0.265 0.000 0.866 239 Q CB -0.145 28.503 28.738 -0.149 0.000 0.915 239 Q HN 0.426 nan 8.270 nan 0.000 0.440 240 K N 0.795 120.991 120.400 -0.339 0.000 2.001 240 K HA -0.135 4.184 4.320 -0.001 0.000 0.208 240 K C 2.127 178.469 176.600 -0.429 0.000 1.048 240 K CA 1.476 57.567 56.287 -0.328 0.000 0.932 240 K CB -0.055 32.293 32.500 -0.253 0.000 0.715 240 K HN 0.221 nan 8.250 nan 0.000 0.437 241 V N -0.538 119.004 119.914 -0.621 0.000 2.548 241 V HA -0.123 3.996 4.120 -0.001 0.000 0.249 241 V C 1.993 177.756 176.094 -0.553 0.000 1.055 241 V CA 1.321 63.303 62.300 -0.530 0.000 1.065 241 V CB -0.429 30.950 31.823 -0.740 0.000 0.681 241 V HN 0.279 nan 8.190 nan 0.000 0.462 242 I N 0.646 120.739 120.570 -0.794 0.000 2.315 242 I HA -0.129 4.041 4.170 -0.001 0.000 0.248 242 I C 2.377 178.251 176.117 -0.406 0.000 1.117 242 I CA 1.874 62.626 61.300 -0.913 0.000 1.404 242 I CB -0.478 36.901 38.000 -1.035 0.000 1.071 242 I HN 0.317 nan 8.210 nan 0.000 0.419 243 D N 0.215 120.415 120.400 -0.333 0.000 2.123 243 D HA -0.199 4.441 4.640 -0.001 0.000 0.200 243 D C 2.041 178.218 176.300 -0.204 0.000 0.976 243 D CA 1.022 54.895 54.000 -0.213 0.000 0.831 243 D CB -0.215 40.471 40.800 -0.191 0.000 0.974 243 D HN 0.372 nan 8.370 nan 0.000 0.469 244 Q N -0.467 119.145 119.800 -0.313 0.000 2.046 244 Q HA -0.109 4.231 4.340 -0.001 0.000 0.200 244 Q C 0.914 176.652 176.000 -0.437 0.000 0.975 244 Q CA 1.059 56.590 55.803 -0.453 0.000 0.836 244 Q CB -0.050 28.246 28.738 -0.736 0.000 0.896 244 Q HN 0.188 nan 8.270 nan 0.000 0.428 245 F N 0.545 120.445 119.950 -0.085 0.000 2.663 245 F HA 0.355 4.882 4.527 -0.001 0.000 0.299 245 F C 0.678 176.583 175.800 0.175 0.000 1.143 245 F CA 0.485 58.516 58.000 0.052 0.000 1.387 245 F CB 0.361 39.383 39.000 0.036 0.000 1.019 245 F HN 0.183 nan 8.300 nan 0.000 0.523 246 G N 1.186 110.115 108.800 0.216 0.000 2.981 246 G HA2 -0.224 3.736 3.960 -0.001 0.000 0.686 246 G HA3 -0.224 3.736 3.960 -0.001 0.000 0.686 246 G C -0.433 174.692 174.900 0.374 0.000 1.068 246 G CA -0.725 44.513 45.100 0.229 0.000 0.806 246 G HN 0.370 nan 8.290 nan 0.000 0.568 247 E N 0.000 120.351 120.200 0.251 0.000 2.725 247 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 247 E CA 0.000 56.591 56.400 0.319 0.000 0.976 247 E CB 0.000 29.770 29.700 0.117 0.000 0.812 247 E HN 0.000 nan 8.360 nan 0.000 0.440