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 2uwe_1_E DATA FIRST_RESID 0 DATA SEQUENCE MDSVTQTEGL VTLTEGLPVM LNcTYQSTYS PFLFWYVQHL NEAPKLLLKS DATA SEQUENCE FTDNKRPEHQ XGFHATLHKS SSSFHLQKSS AQLSDSALYY cALFXXLASS DATA SEQUENCE SFSKLVFGQG TSLSVVPNIQ NPEPAVYQLK XXDPRSQDST LcLFTDFDSQ DATA SEQUENCE INVPKTMESG TFITDKTVLD MKAMDSKSNG AIAWSNQTSF TcQDIFKET 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 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.291 176.300 -0.015 0.000 1.140 0 M CA 0.000 55.291 55.300 -0.015 0.000 0.988 0 M CB 0.000 32.588 32.600 -0.020 0.000 1.302 1 D N 2.296 122.695 120.400 -0.002 0.000 2.358 1 D HA 0.469 5.112 4.640 0.003 0.000 0.253 1 D C -0.996 175.317 176.300 0.021 0.000 1.288 1 D CA 0.307 54.312 54.000 0.008 0.000 0.950 1 D CB 1.747 42.545 40.800 -0.003 0.000 1.197 1 D HN 0.245 nan 8.370 nan 0.000 0.550 2 S N -0.248 115.478 115.700 0.043 0.000 2.685 2 S HA 0.763 5.235 4.470 0.003 0.000 0.282 2 S C -0.830 173.819 174.600 0.081 0.000 1.159 2 S CA -0.699 57.531 58.200 0.050 0.000 0.833 2 S CB 2.407 65.633 63.200 0.042 0.000 1.151 2 S HN 0.061 nan 8.310 nan 0.000 0.485 3 V N 1.069 121.028 119.914 0.074 0.000 2.709 3 V HA 0.680 4.802 4.120 0.003 0.000 0.308 3 V C -0.728 175.418 176.094 0.087 0.000 1.062 3 V CA -0.393 61.962 62.300 0.092 0.000 0.901 3 V CB 2.133 33.989 31.823 0.056 0.000 1.003 3 V HN 1.073 nan 8.190 nan 0.000 0.425 4 T N 4.891 119.504 114.554 0.098 0.000 2.809 4 T HA 0.539 4.892 4.350 0.003 0.000 0.284 4 T C -0.580 174.187 174.700 0.111 0.000 0.992 4 T CA -0.481 61.673 62.100 0.090 0.000 0.957 4 T CB 1.358 70.269 68.868 0.072 0.000 0.942 4 T HN 0.659 nan 8.240 nan 0.000 0.439 5 Q N 1.052 120.915 119.800 0.105 0.000 2.351 5 Q HA 0.454 4.796 4.340 0.003 0.000 0.273 5 Q C -0.286 175.777 176.000 0.104 0.000 1.077 5 Q CA -1.001 54.881 55.803 0.132 0.000 0.843 5 Q CB 1.468 30.286 28.738 0.133 0.000 1.367 5 Q HN 0.546 nan 8.270 nan 0.000 0.449 6 T N 2.711 117.331 114.554 0.110 0.000 2.866 6 T HA -0.054 4.298 4.350 0.003 0.000 0.293 6 T C 0.068 174.801 174.700 0.055 0.000 1.005 6 T CA 0.127 62.266 62.100 0.065 0.000 1.162 6 T CB -0.042 68.856 68.868 0.049 0.000 0.968 6 T HN 0.403 nan 8.240 nan 0.000 0.530 7 E N 3.085 123.308 120.200 0.039 0.000 2.316 7 E HA 0.423 4.775 4.350 0.003 0.000 0.275 7 E C 0.915 177.531 176.600 0.027 0.000 1.029 7 E CA -0.089 56.331 56.400 0.033 0.000 0.871 7 E CB 0.540 30.257 29.700 0.028 0.000 1.022 7 E HN 0.874 nan 8.360 nan 0.000 0.418 8 G N 2.430 111.246 108.800 0.026 0.000 2.498 8 G HA2 -0.286 3.676 3.960 0.003 0.000 0.251 8 G HA3 -0.286 3.676 3.960 0.003 0.000 0.251 8 G C -0.855 174.059 174.900 0.024 0.000 1.170 8 G CA 0.020 45.133 45.100 0.022 0.000 0.944 8 G HN 0.725 nan 8.290 nan 0.000 0.567 9 L N 0.289 121.527 121.223 0.025 0.000 2.295 9 L HA 0.753 5.095 4.340 0.003 0.000 0.285 9 L C 0.045 176.930 176.870 0.025 0.000 1.035 9 L CA -0.704 54.153 54.840 0.028 0.000 0.806 9 L CB 1.924 44.002 42.059 0.032 0.000 1.214 9 L HN 0.710 nan 8.230 nan 0.000 0.426 10 V N 4.383 124.313 119.914 0.026 0.000 2.334 10 V HA 0.447 4.569 4.120 0.003 0.000 0.281 10 V C -0.016 176.091 176.094 0.022 0.000 1.016 10 V CA -0.410 61.899 62.300 0.015 0.000 0.832 10 V CB 1.364 33.187 31.823 -0.001 0.000 0.999 10 V HN 0.882 nan 8.190 nan 0.000 0.439 11 T N 6.706 121.272 114.554 0.021 0.000 2.795 11 T HA 0.731 5.083 4.350 0.003 0.000 0.282 11 T C -0.677 174.033 174.700 0.016 0.000 0.980 11 T CA -0.309 61.807 62.100 0.026 0.000 1.012 11 T CB 1.437 70.325 68.868 0.033 0.000 0.936 11 T HN 0.375 nan 8.240 nan 0.000 0.457 12 L N 2.662 123.895 121.223 0.017 0.000 2.482 12 L HA 0.512 4.854 4.340 0.003 0.000 0.263 12 L C -0.355 176.521 176.870 0.009 0.000 0.957 12 L CA -0.262 54.582 54.840 0.007 0.000 0.836 12 L CB 2.274 44.331 42.059 -0.003 0.000 1.324 12 L HN 0.622 nan 8.230 nan 0.000 0.406 13 T N 2.662 117.217 114.554 0.003 0.000 2.869 13 T HA 0.313 4.665 4.350 0.003 0.000 0.295 13 T C -0.406 174.291 174.700 -0.005 0.000 0.987 13 T CA -0.383 61.717 62.100 0.001 0.000 1.109 13 T CB 0.478 69.346 68.868 -0.001 0.000 0.932 13 T HN 0.691 nan 8.240 nan 0.000 0.518 14 E N 1.479 121.676 120.200 -0.005 0.000 2.502 14 E HA 0.301 4.653 4.350 0.003 0.000 0.261 14 E C 1.132 177.722 176.600 -0.017 0.000 0.974 14 E CA 0.036 56.430 56.400 -0.010 0.000 0.936 14 E CB -0.110 29.585 29.700 -0.007 0.000 0.926 14 E HN 0.867 nan 8.360 nan 0.000 0.459 15 G N 2.713 111.497 108.800 -0.026 0.000 2.213 15 G HA2 -0.253 3.710 3.960 0.003 0.000 0.226 15 G HA3 -0.253 3.710 3.960 0.003 0.000 0.226 15 G C 0.090 174.970 174.900 -0.033 0.000 0.992 15 G CA 0.027 45.110 45.100 -0.030 0.000 0.632 15 G HN 0.446 nan 8.290 nan 0.000 0.511 16 L N 1.613 122.817 121.223 -0.032 0.000 2.360 16 L HA 0.527 4.869 4.340 0.003 0.000 0.271 16 L C -2.017 174.824 176.870 -0.047 0.000 1.057 16 L CA -2.362 52.459 54.840 -0.033 0.000 0.803 16 L CB 1.366 43.410 42.059 -0.025 0.000 1.207 16 L HN -0.119 nan 8.230 nan 0.000 0.445 17 P HA 0.085 nan 4.420 nan 0.000 0.271 17 P C -0.758 176.499 177.300 -0.073 0.000 1.216 17 P CA -0.261 62.802 63.100 -0.061 0.000 0.771 17 P CB 0.740 32.414 31.700 -0.043 0.000 0.864 18 V N 4.458 124.312 119.914 -0.100 0.000 2.649 18 V HA 0.408 4.530 4.120 0.003 0.000 0.292 18 V C 0.318 176.336 176.094 -0.127 0.000 1.055 18 V CA 0.247 62.484 62.300 -0.106 0.000 1.023 18 V CB 0.848 32.616 31.823 -0.091 0.000 0.992 18 V HN 0.519 nan 8.190 nan 0.000 0.480 19 M N 7.057 126.578 119.600 -0.132 0.000 2.106 19 M HA 0.493 4.975 4.480 0.003 0.000 0.241 19 M C -1.743 174.464 176.300 -0.154 0.000 0.946 19 M CA -0.190 55.025 55.300 -0.142 0.000 1.024 19 M CB 0.908 33.443 32.600 -0.109 0.000 2.191 19 M HN 0.448 nan 8.290 nan 0.000 0.429 20 L N 4.234 125.340 121.223 -0.195 0.000 2.298 20 L HA 0.574 4.917 4.340 0.003 0.000 0.284 20 L C -0.106 176.780 176.870 0.026 0.000 1.013 20 L CA -0.806 53.957 54.840 -0.128 0.000 0.824 20 L CB 1.352 43.265 42.059 -0.244 0.000 1.221 20 L HN 0.539 nan 8.230 nan 0.000 0.418 21 N N 1.976 120.699 118.700 0.039 0.000 2.520 21 N HA 0.233 4.975 4.740 0.003 0.000 0.273 21 N C -0.790 174.963 175.510 0.406 0.000 1.155 21 N CA -0.172 52.928 53.050 0.083 0.000 0.967 21 N CB 1.855 40.264 38.487 -0.131 0.000 1.092 21 N HN 0.517 nan 8.380 nan 0.000 0.457 22 c N 2.211 121.207 118.600 0.660 0.000 2.505 22 c HA 0.594 5.166 4.570 0.003 0.000 0.342 22 c C 0.037 174.357 174.090 0.383 0.000 1.121 22 c CA -0.407 56.188 56.329 0.444 0.000 1.306 22 c CB -0.199 42.538 42.510 0.378 0.000 1.897 22 c HN 0.869 nan 8.230 nan 0.000 0.446 23 T N 2.788 117.491 114.554 0.249 0.000 2.942 23 T HA 0.892 5.244 4.350 0.003 0.000 0.289 23 T C -0.897 173.890 174.700 0.145 0.000 1.044 23 T CA -0.432 61.743 62.100 0.126 0.000 1.023 23 T CB 1.772 70.664 68.868 0.041 0.000 1.123 23 T HN 1.176 nan 8.240 nan 0.000 0.512 24 Y N -1.541 118.775 120.300 0.026 0.000 2.625 24 Y HA 0.716 5.268 4.550 0.004 0.000 0.338 24 Y C -1.248 174.640 175.900 -0.019 0.000 1.123 24 Y CA -1.392 56.704 58.100 -0.006 0.000 1.046 24 Y CB 1.370 39.809 38.460 -0.035 0.000 1.299 24 Y HN 0.700 nan 8.280 nan 0.000 0.464 25 Q N 1.470 121.372 119.800 0.171 0.000 2.331 25 Q HA 0.636 4.978 4.340 0.003 0.000 0.267 25 Q C -1.351 174.745 176.000 0.159 0.000 1.006 25 Q CA -0.974 54.886 55.803 0.096 0.000 0.818 25 Q CB 2.304 31.056 28.738 0.024 0.000 1.276 25 Q HN 0.705 nan 8.270 nan 0.000 0.450 26 S N 0.847 116.635 115.700 0.148 0.000 2.594 26 S HA 0.292 4.764 4.470 0.003 0.000 0.296 26 S C 0.519 175.085 174.600 -0.056 0.000 1.124 26 S CA -0.447 57.790 58.200 0.061 0.000 1.011 26 S CB 1.418 64.667 63.200 0.081 0.000 1.016 26 S HN 0.645 nan 8.310 nan 0.000 0.485 27 T N 3.879 118.331 114.554 -0.170 0.000 2.777 27 T HA 0.055 4.407 4.350 0.003 0.000 0.266 27 T C 0.040 174.418 174.700 -0.538 0.000 1.040 27 T CA 1.556 63.400 62.100 -0.427 0.000 1.141 27 T CB -0.251 68.216 68.868 -0.668 0.000 0.868 27 T HN 0.668 nan 8.240 nan 0.000 0.444 28 Y N 0.060 120.349 120.300 -0.018 0.000 2.675 28 Y HA 0.519 5.071 4.550 0.004 0.000 0.328 28 Y C 0.745 176.595 175.900 -0.082 0.000 1.092 28 Y CA -1.420 56.663 58.100 -0.029 0.000 1.190 28 Y CB 0.708 39.164 38.460 -0.007 0.000 1.350 28 Y HN -0.193 nan 8.280 nan 0.000 0.525 29 S N 4.061 119.806 115.700 0.075 0.000 2.629 29 S HA 0.035 4.507 4.470 0.003 0.000 0.302 29 S C -2.312 171.997 174.600 -0.485 0.000 1.244 29 S CA -1.163 56.936 58.200 -0.168 0.000 1.098 29 S CB -0.391 62.721 63.200 -0.147 0.000 0.858 29 S HN 0.240 nan 8.310 nan 0.000 0.502 30 P HA 0.285 nan 4.420 nan 0.000 0.275 30 P C -1.056 175.591 177.300 -1.087 0.000 1.228 30 P CA -0.189 62.510 63.100 -0.668 0.000 0.786 30 P CB 0.292 31.603 31.700 -0.648 0.000 0.927 31 F N 1.905 121.633 119.950 -0.370 0.000 2.612 31 F HA 0.388 4.918 4.527 0.005 0.000 0.332 31 F C -0.055 175.333 175.800 -0.687 0.000 1.167 31 F CA -0.733 56.945 58.000 -0.537 0.000 0.970 31 F CB 1.474 40.360 39.000 -0.191 0.000 1.234 31 F HN -0.001 nan 8.300 nan 0.000 0.453 32 L N 3.373 123.974 121.223 -1.036 0.000 2.333 32 L HA 0.724 5.066 4.340 0.003 0.000 0.269 32 L C -1.057 175.117 176.870 -1.160 0.000 1.010 32 L CA -0.576 53.691 54.840 -0.955 0.000 0.818 32 L CB 1.761 43.238 42.059 -0.971 0.000 1.306 32 L HN 0.361 nan 8.230 nan 0.000 0.430 33 F N -0.708 119.176 119.950 -0.110 0.000 2.588 33 F HA 0.439 4.970 4.527 0.006 0.000 0.310 33 F C -1.130 174.797 175.800 0.212 0.000 1.082 33 F CA -0.592 57.499 58.000 0.153 0.000 0.929 33 F CB 1.535 40.618 39.000 0.138 0.000 1.254 33 F HN 0.263 nan 8.300 nan 0.000 0.455 34 W N 2.238 123.842 121.300 0.506 0.000 2.429 34 W HA 0.576 5.238 4.660 0.004 0.000 0.314 34 W C -1.151 175.566 176.519 0.330 0.000 1.062 34 W CA -0.479 57.093 57.345 0.378 0.000 1.211 34 W CB 1.015 30.573 29.460 0.164 0.000 1.305 34 W HN 0.299 nan 8.180 nan 0.000 0.476 35 Y N 2.126 122.725 120.300 0.498 0.000 2.446 35 Y HA 0.638 5.189 4.550 0.002 0.000 0.338 35 Y C -0.246 175.823 175.900 0.281 0.000 1.055 35 Y CA -1.244 57.076 58.100 0.367 0.000 1.101 35 Y CB 1.821 40.532 38.460 0.419 0.000 1.221 35 Y HN 0.079 nan 8.280 nan 0.000 0.460 36 V N 3.949 123.959 119.914 0.161 0.000 2.588 36 V HA 0.470 4.592 4.120 0.003 0.000 0.304 36 V C -1.352 174.681 176.094 -0.102 0.000 1.042 36 V CA -0.465 61.734 62.300 -0.169 0.000 0.877 36 V CB 1.831 33.395 31.823 -0.433 0.000 0.996 36 V HN 0.827 nan 8.190 nan 0.000 0.425 37 Q N 5.613 125.294 119.800 -0.199 0.000 2.320 37 Q HA 0.420 4.762 4.340 0.003 0.000 0.268 37 Q C -1.100 174.767 176.000 -0.223 0.000 1.023 37 Q CA -0.670 55.079 55.803 -0.091 0.000 0.744 37 Q CB 1.072 29.838 28.738 0.046 0.000 1.246 37 Q HN 0.883 nan 8.270 nan 0.000 0.462 38 H N 2.103 121.125 119.070 -0.079 0.000 2.603 38 H HA 0.112 4.670 4.556 0.003 0.000 0.370 38 H C 0.062 175.377 175.328 -0.022 0.000 1.225 38 H CA -0.322 55.693 56.048 -0.055 0.000 1.410 38 H CB 1.058 30.803 29.762 -0.028 0.000 1.495 38 H HN 0.520 nan 8.280 nan 0.000 0.602 39 L N 2.650 123.940 121.223 0.113 0.000 2.540 39 L HA -0.119 4.223 4.340 0.003 0.000 0.276 39 L C 0.352 177.259 176.870 0.063 0.000 1.212 39 L CA 0.097 54.977 54.840 0.066 0.000 0.893 39 L CB -0.195 41.900 42.059 0.060 0.000 1.138 39 L HN 0.663 nan 8.230 nan 0.000 0.491 40 N N 2.546 121.272 118.700 0.043 0.000 2.725 40 N HA -0.213 4.529 4.740 0.003 0.000 0.249 40 N C -0.623 174.909 175.510 0.036 0.000 1.103 40 N CA 1.241 54.311 53.050 0.033 0.000 0.707 40 N CB -1.034 37.469 38.487 0.027 0.000 1.043 40 N HN 0.791 nan 8.380 nan 0.000 0.553 41 E N -1.040 119.188 120.200 0.048 0.000 2.410 41 E HA 0.736 5.088 4.350 0.003 0.000 0.269 41 E C -0.482 176.145 176.600 0.045 0.000 0.937 41 E CA -0.864 55.567 56.400 0.050 0.000 0.793 41 E CB 1.630 31.378 29.700 0.080 0.000 1.314 41 E HN 0.200 nan 8.360 nan 0.000 0.447 42 A N 1.739 124.584 122.820 0.041 0.000 2.340 42 A HA 0.462 4.784 4.320 0.003 0.000 0.268 42 A C -2.328 175.289 177.584 0.055 0.000 1.100 42 A CA -1.197 50.860 52.037 0.034 0.000 0.803 42 A CB -0.219 18.798 19.000 0.028 0.000 1.043 42 A HN 0.223 nan 8.150 nan 0.000 0.488 43 P HA 0.210 nan 4.420 nan 0.000 0.267 43 P C -0.729 176.673 177.300 0.171 0.000 1.205 43 P CA 0.206 63.372 63.100 0.111 0.000 0.765 43 P CB 0.449 32.169 31.700 0.033 0.000 0.828 44 K N 2.395 122.881 120.400 0.143 0.000 2.395 44 K HA 0.604 4.926 4.320 0.003 0.000 0.247 44 K C -0.888 175.564 176.600 -0.246 0.000 0.973 44 K CA -1.351 54.954 56.287 0.031 0.000 0.828 44 K CB 1.148 33.653 32.500 0.008 0.000 1.272 44 K HN 0.130 nan 8.250 nan 0.000 0.439 45 L N 2.302 123.215 121.223 -0.516 0.000 2.453 45 L HA 0.093 4.435 4.340 0.003 0.000 0.272 45 L C 0.217 176.892 176.870 -0.326 0.000 1.182 45 L CA -0.024 54.333 54.840 -0.805 0.000 0.858 45 L CB 0.753 42.468 42.059 -0.572 0.000 1.120 45 L HN 0.926 nan 8.230 nan 0.000 0.474 46 L N 5.183 126.271 121.223 -0.225 0.000 2.453 46 L HA 0.459 4.802 4.340 0.003 0.000 0.190 46 L C -0.358 176.553 176.870 0.067 0.000 1.093 46 L CA 0.728 55.465 54.840 -0.172 0.000 0.834 46 L CB 0.284 42.223 42.059 -0.199 0.000 1.090 46 L HN 0.704 nan 8.230 nan 0.000 0.489 47 L N -3.450 117.903 121.223 0.216 0.000 2.600 47 L HA 0.610 4.952 4.340 0.003 0.000 0.257 47 L C -1.263 175.864 176.870 0.428 0.000 1.048 47 L CA -0.922 54.113 54.840 0.326 0.000 0.869 47 L CB 1.561 43.816 42.059 0.326 0.000 1.482 47 L HN -0.156 nan 8.230 nan 0.000 0.408 48 K N -0.582 120.039 120.400 0.369 0.000 2.328 48 K HA 0.588 4.910 4.320 0.003 0.000 0.246 48 K C 0.300 176.910 176.600 0.018 0.000 0.955 48 K CA -0.159 56.221 56.287 0.154 0.000 0.817 48 K CB 2.022 34.731 32.500 0.348 0.000 1.208 48 K HN 0.773 nan 8.250 nan 0.000 0.432 49 S N 0.626 115.964 115.700 -0.603 0.000 2.603 49 S HA 0.097 4.569 4.470 0.003 0.000 0.220 49 S C 0.424 174.843 174.600 -0.302 0.000 0.967 49 S CA -0.239 57.614 58.200 -0.578 0.000 0.920 49 S CB -0.454 61.986 63.200 -1.267 0.000 0.773 49 S HN 0.408 nan 8.310 nan 0.000 0.529 50 F N 2.748 122.675 119.950 -0.038 0.000 2.535 50 F HA 0.187 4.715 4.527 0.003 0.000 0.332 50 F C 2.028 177.864 175.800 0.059 0.000 1.208 50 F CA -0.284 57.743 58.000 0.045 0.000 1.330 50 F CB 0.056 39.094 39.000 0.064 0.000 1.167 50 F HN -0.015 nan 8.300 nan 0.000 0.597 51 T N -0.093 114.639 114.554 0.296 0.000 4.339 51 T HA -0.000 4.352 4.350 0.003 0.000 0.431 51 T C 0.390 175.177 174.700 0.145 0.000 1.117 51 T CA 0.651 62.852 62.100 0.169 0.000 1.020 51 T CB 0.051 68.996 68.868 0.128 0.000 1.522 51 T HN 0.846 nan 8.240 nan 0.000 0.494 52 D N -0.385 120.087 120.400 0.121 0.000 4.717 52 D HA -0.184 4.459 4.640 0.003 0.000 0.138 52 D C 0.543 176.883 176.300 0.067 0.000 0.753 52 D CA 0.817 54.866 54.000 0.082 0.000 0.978 52 D CB -1.574 39.261 40.800 0.057 0.000 0.638 52 D HN 0.527 nan 8.370 nan 0.000 0.608 53 N N 1.201 119.929 118.700 0.047 0.000 2.666 53 N HA -0.086 4.656 4.740 0.003 0.000 0.194 53 N C 1.196 176.708 175.510 0.004 0.000 1.220 53 N CA 1.481 54.546 53.050 0.026 0.000 0.928 53 N CB 0.007 38.509 38.487 0.025 0.000 0.997 53 N HN 0.471 nan 8.380 nan 0.000 0.447 54 K N -3.076 117.331 120.400 0.012 0.000 2.118 54 K HA -0.079 4.243 4.320 0.003 0.000 0.415 54 K C 0.437 177.070 176.600 0.056 0.000 0.637 54 K CA -0.249 56.028 56.287 -0.017 0.000 1.829 54 K CB -0.598 31.835 32.500 -0.112 0.000 0.832 54 K HN -0.170 nan 8.250 nan 0.000 0.403 55 R N 2.096 122.641 120.500 0.074 0.000 0.595 55 R HA 0.225 4.567 4.340 0.003 0.000 0.044 55 R C -1.843 174.559 176.300 0.169 0.000 0.435 55 R CA 0.685 56.852 56.100 0.112 0.000 2.175 55 R CB -1.018 29.330 30.300 0.079 0.000 0.479 55 R HN 0.334 nan 8.270 nan 0.000 0.808 56 P HA 0.260 nan 4.420 nan 0.000 0.284 56 P C -0.709 176.714 177.300 0.204 0.000 1.287 56 P CA -0.113 63.095 63.100 0.181 0.000 0.824 56 P CB 1.836 33.606 31.700 0.116 0.000 1.180 57 E N -1.356 118.977 120.200 0.222 0.000 3.934 57 E HA 0.078 4.431 4.350 0.003 0.000 0.107 57 E C 0.752 177.488 176.600 0.228 0.000 1.257 57 E CA -0.403 56.131 56.400 0.222 0.000 0.763 57 E CB -0.141 29.715 29.700 0.260 0.000 1.941 57 E HN 0.563 nan 8.360 nan 0.000 0.517 58 H N 0.269 119.439 119.070 0.166 0.000 1.459 58 H HA -0.201 4.357 4.556 0.004 0.000 0.105 58 H C -0.410 175.019 175.328 0.169 0.000 2.908 58 H CA 1.826 57.973 56.048 0.165 0.000 1.886 58 H CB 0.076 29.952 29.762 0.191 0.000 2.241 58 H HN 0.363 nan 8.280 nan 0.000 0.955 62 F N 4.447 124.444 119.950 0.078 0.000 2.471 62 F HA 0.554 5.084 4.527 0.004 0.000 0.353 62 F C 1.038 176.920 175.800 0.137 0.000 1.113 62 F CA 0.039 58.092 58.000 0.088 0.000 1.262 62 F CB 0.666 39.769 39.000 0.171 0.000 1.146 62 F HN 0.393 nan 8.300 nan 0.000 0.578 63 H N 0.630 119.777 119.070 0.129 0.000 3.016 63 H HA 0.858 5.416 4.556 0.003 0.000 0.362 63 H C -1.955 173.337 175.328 -0.059 0.000 1.233 63 H CA -1.590 54.488 56.048 0.050 0.000 1.124 63 H CB 1.295 31.077 29.762 0.033 0.000 1.850 63 H HN 0.701 nan 8.280 nan 0.000 0.549 64 A N 1.557 124.333 122.820 -0.073 0.000 2.459 64 A HA 0.549 4.871 4.320 0.003 0.000 0.296 64 A C -0.989 176.592 177.584 -0.005 0.000 1.039 64 A CA -0.680 51.187 52.037 -0.285 0.000 0.698 64 A CB 1.651 20.166 19.000 -0.808 0.000 1.261 64 A HN 0.684 nan 8.150 nan 0.000 0.405 65 T N 2.433 117.017 114.554 0.049 0.000 2.779 65 T HA 0.478 4.830 4.350 0.003 0.000 0.280 65 T C -0.481 174.327 174.700 0.181 0.000 0.987 65 T CA -0.260 61.912 62.100 0.120 0.000 0.966 65 T CB 1.014 69.916 68.868 0.057 0.000 0.933 65 T HN 0.594 nan 8.240 nan 0.000 0.442 66 L N 4.863 126.197 121.223 0.185 0.000 2.281 66 L HA 0.294 4.636 4.340 0.003 0.000 0.285 66 L C -0.357 176.431 176.870 -0.136 0.000 1.074 66 L CA -0.035 54.894 54.840 0.148 0.000 0.817 66 L CB -0.054 41.982 42.059 -0.038 0.000 1.168 66 L HN 0.635 nan 8.230 nan 0.000 0.434 67 H N 5.507 124.639 119.070 0.103 0.000 2.691 67 H HA 0.207 4.766 4.556 0.004 0.000 0.281 67 H C 0.404 175.753 175.328 0.035 0.000 1.121 67 H CA -0.352 55.723 56.048 0.045 0.000 1.254 67 H CB 1.008 30.777 29.762 0.011 0.000 1.390 67 H HN 0.681 nan 8.280 nan 0.000 0.491 68 K N 1.053 121.514 120.400 0.102 0.000 2.211 68 K HA -0.129 4.193 4.320 0.003 0.000 0.203 68 K C 2.060 178.680 176.600 0.032 0.000 1.050 68 K CA 1.357 57.693 56.287 0.082 0.000 0.945 68 K CB 0.326 32.846 32.500 0.033 0.000 0.732 68 K HN 0.428 nan 8.250 nan 0.000 0.451 69 S N 0.628 116.354 115.700 0.043 0.000 2.368 69 S HA -0.145 4.327 4.470 0.003 0.000 0.225 69 S C 1.940 176.527 174.600 -0.022 0.000 1.030 69 S CA 1.535 59.744 58.200 0.015 0.000 0.999 69 S CB -0.270 62.951 63.200 0.035 0.000 0.844 69 S HN 0.282 nan 8.310 nan 0.000 0.459 70 S N -0.314 115.372 115.700 -0.024 0.000 2.539 70 S HA 0.404 4.876 4.470 0.003 0.000 0.221 70 S C 0.386 174.890 174.600 -0.160 0.000 0.987 70 S CA 0.103 58.261 58.200 -0.069 0.000 0.929 70 S CB -0.175 62.999 63.200 -0.044 0.000 0.832 70 S HN 0.467 nan 8.310 nan 0.000 0.492 71 S N 0.930 116.489 115.700 -0.235 0.000 3.711 71 S HA -0.121 4.351 4.470 0.003 0.000 0.374 71 S C -0.084 174.211 174.600 -0.509 0.000 0.969 71 S CA 0.541 58.325 58.200 -0.694 0.000 1.198 71 S CB -2.087 60.494 63.200 -1.032 0.000 0.903 71 S HN 0.699 nan 8.310 nan 0.000 0.493 72 S N 0.681 116.337 115.700 -0.073 0.000 2.503 72 S HA 0.808 5.280 4.470 0.003 0.000 0.301 72 S C -0.612 174.100 174.600 0.187 0.000 1.087 72 S CA -0.525 57.641 58.200 -0.057 0.000 1.042 72 S CB 1.351 64.366 63.200 -0.310 0.000 1.043 72 S HN 0.434 nan 8.310 nan 0.000 0.489 73 F N 2.768 122.700 119.950 -0.030 0.000 2.577 73 F HA 0.324 4.853 4.527 0.003 0.000 0.359 73 F C -0.400 175.632 175.800 0.387 0.000 1.535 73 F CA -0.626 57.461 58.000 0.146 0.000 1.093 73 F CB -0.069 39.029 39.000 0.163 0.000 1.613 73 F HN 0.695 nan 8.300 nan 0.000 0.558 74 H N 1.526 120.715 119.070 0.198 0.000 2.764 74 H HA 0.325 4.883 4.556 0.003 0.000 0.341 74 H C -0.310 174.876 175.328 -0.238 0.000 1.072 74 H CA -0.720 55.382 56.048 0.090 0.000 1.444 74 H CB 1.324 31.112 29.762 0.042 0.000 1.458 74 H HN 0.307 nan 8.280 nan 0.000 0.572 75 L N 3.267 124.255 121.223 -0.391 0.000 2.319 75 L HA 0.166 4.508 4.340 0.003 0.000 0.280 75 L C -0.562 176.017 176.870 -0.485 0.000 1.099 75 L CA 0.254 54.574 54.840 -0.868 0.000 0.828 75 L CB 0.570 41.579 42.059 -1.751 0.000 1.150 75 L HN 0.665 nan 8.230 nan 0.000 0.442 76 Q N 4.732 124.257 119.800 -0.458 0.000 2.413 76 Q HA 0.593 4.935 4.340 0.003 0.000 0.276 76 Q C -1.343 174.449 176.000 -0.348 0.000 1.099 76 Q CA -1.051 54.501 55.803 -0.418 0.000 0.814 76 Q CB 2.978 31.373 28.738 -0.572 0.000 1.379 76 Q HN 0.531 nan 8.270 nan 0.000 0.436 77 K N -0.102 120.164 120.400 -0.224 0.000 2.557 77 K HA 0.316 4.638 4.320 0.003 0.000 0.261 77 K C -0.184 176.351 176.600 -0.108 0.000 0.932 77 K CA -0.227 55.936 56.287 -0.208 0.000 0.829 77 K CB 1.802 33.949 32.500 -0.588 0.000 1.358 77 K HN 0.577 nan 8.250 nan 0.000 0.430 78 S N 0.289 115.957 115.700 -0.053 0.000 2.355 78 S HA -0.061 4.411 4.470 0.003 0.000 0.222 78 S C 0.478 175.034 174.600 -0.072 0.000 1.031 78 S CA 0.926 59.102 58.200 -0.040 0.000 0.993 78 S CB -0.027 63.153 63.200 -0.033 0.000 0.859 78 S HN 0.509 nan 8.310 nan 0.000 0.453 79 S N 0.335 115.971 115.700 -0.107 0.000 2.789 79 S HA 0.665 5.137 4.470 0.003 0.000 0.286 79 S C -0.575 173.953 174.600 -0.121 0.000 1.153 79 S CA -0.772 57.372 58.200 -0.093 0.000 1.084 79 S CB 0.913 64.071 63.200 -0.070 0.000 1.036 79 S HN 0.430 nan 8.310 nan 0.000 0.484 80 A N 4.608 127.367 122.820 -0.102 0.000 2.477 80 A HA 0.532 4.854 4.320 0.003 0.000 0.246 80 A C 0.349 177.907 177.584 -0.044 0.000 1.078 80 A CA -0.201 51.785 52.037 -0.085 0.000 0.770 80 A CB 0.189 19.161 19.000 -0.047 0.000 1.011 80 A HN 0.862 nan 8.150 nan 0.000 0.494 81 Q N 1.533 121.321 119.800 -0.019 0.000 2.359 81 Q HA 0.553 4.895 4.340 0.003 0.000 0.275 81 Q C -0.390 175.641 176.000 0.051 0.000 1.082 81 Q CA -1.027 54.782 55.803 0.011 0.000 0.849 81 Q CB 0.871 29.614 28.738 0.007 0.000 1.377 81 Q HN 0.362 nan 8.270 nan 0.000 0.452 82 L N 1.363 122.613 121.223 0.045 0.000 2.191 82 L HA -0.191 4.151 4.340 0.003 0.000 0.212 82 L C 2.380 179.307 176.870 0.095 0.000 1.103 82 L CA 2.324 57.199 54.840 0.058 0.000 0.769 82 L CB -0.565 41.514 42.059 0.034 0.000 0.908 82 L HN 0.909 nan 8.230 nan 0.000 0.438 83 S N -2.145 113.619 115.700 0.106 0.000 2.481 83 S HA -0.112 4.360 4.470 0.003 0.000 0.231 83 S C 1.469 176.232 174.600 0.272 0.000 0.996 83 S CA 0.776 59.065 58.200 0.149 0.000 0.942 83 S CB -0.391 62.873 63.200 0.106 0.000 0.768 83 S HN 0.382 nan 8.310 nan 0.000 0.520 84 D N 2.078 122.640 120.400 0.269 0.000 2.371 84 D HA 0.089 4.731 4.640 0.003 0.000 0.221 84 D C -0.005 176.509 176.300 0.357 0.000 0.986 84 D CA 0.359 54.599 54.000 0.400 0.000 0.899 84 D CB -0.305 40.715 40.800 0.365 0.000 0.902 84 D HN 0.315 nan 8.370 nan 0.000 0.530 85 S N 0.688 116.531 115.700 0.239 0.000 2.507 85 S HA 0.402 4.874 4.470 0.003 0.000 0.299 85 S C 0.279 174.939 174.600 0.100 0.000 1.214 85 S CA -0.226 58.079 58.200 0.175 0.000 1.137 85 S CB 0.407 63.682 63.200 0.126 0.000 1.009 85 S HN 0.312 nan 8.310 nan 0.000 0.512 86 A N 3.026 125.864 122.820 0.030 0.000 2.536 86 A HA 0.726 5.048 4.320 0.003 0.000 0.293 86 A C -1.668 175.762 177.584 -0.256 0.000 1.119 86 A CA -0.818 51.039 52.037 -0.299 0.000 0.654 86 A CB 0.654 19.090 19.000 -0.941 0.000 1.291 86 A HN 0.578 nan 8.150 nan 0.000 0.439 87 L N 0.524 121.520 121.223 -0.380 0.000 2.275 87 L HA 0.723 5.065 4.340 0.003 0.000 0.288 87 L C -1.697 174.913 176.870 -0.433 0.000 1.046 87 L CA -0.108 54.568 54.840 -0.273 0.000 0.805 87 L CB 0.532 42.465 42.059 -0.209 0.000 1.193 87 L HN 0.525 nan 8.230 nan 0.000 0.426 88 Y N 4.667 124.892 120.300 -0.125 0.000 2.328 88 Y HA 0.448 5.001 4.550 0.004 0.000 0.336 88 Y C -1.016 174.964 175.900 0.133 0.000 0.960 88 Y CA -0.288 57.855 58.100 0.071 0.000 1.134 88 Y CB 1.242 39.749 38.460 0.078 0.000 1.166 88 Y HN 0.439 nan 8.280 nan 0.000 0.464 89 Y N 2.031 122.607 120.300 0.460 0.000 2.331 89 Y HA 0.393 4.946 4.550 0.005 0.000 0.338 89 Y C 0.120 176.078 175.900 0.098 0.000 0.976 89 Y CA -0.679 57.611 58.100 0.318 0.000 1.137 89 Y CB 1.233 39.900 38.460 0.344 0.000 1.172 89 Y HN 0.631 nan 8.280 nan 0.000 0.478 90 c N 4.016 122.457 118.600 -0.266 0.000 2.452 90 c HA 0.881 5.454 4.570 0.003 0.000 0.379 90 c C 0.045 174.014 174.090 -0.201 0.000 1.275 90 c CA -0.310 55.551 56.329 -0.780 0.000 2.056 90 c CB -1.286 40.611 42.510 -1.022 0.000 2.506 90 c HN 0.871 nan 8.230 nan 0.000 0.560 91 A N 5.447 128.143 122.820 -0.206 0.000 2.414 91 A HA 0.738 5.060 4.320 0.003 0.000 0.306 91 A C -1.348 176.145 177.584 -0.153 0.000 1.054 91 A CA -0.545 51.330 52.037 -0.270 0.000 0.724 91 A CB 1.188 19.806 19.000 -0.636 0.000 1.267 91 A HN 0.949 nan 8.150 nan 0.000 0.418 92 L N 2.356 123.486 121.223 -0.154 0.000 2.287 92 L HA 0.735 5.077 4.340 0.003 0.000 0.287 92 L C -0.841 176.062 176.870 0.055 0.000 1.022 92 L CA -0.384 54.408 54.840 -0.079 0.000 0.814 92 L CB 0.764 42.761 42.059 -0.104 0.000 1.217 92 L HN 0.683 nan 8.230 nan 0.000 0.420 97 A N 0.691 123.252 122.820 -0.432 0.000 2.554 97 A HA 0.379 4.701 4.320 0.003 0.000 0.266 97 A C 0.994 178.455 177.584 -0.205 0.000 0.938 97 A CA 0.290 52.080 52.037 -0.412 0.000 1.045 97 A CB 0.594 19.195 19.000 -0.665 0.000 1.198 97 A HN 0.507 nan 8.150 nan 0.000 0.528 98 S N 0.521 116.146 115.700 -0.126 0.000 2.325 98 S HA -0.075 4.397 4.470 0.003 0.000 0.214 98 S C 2.116 176.597 174.600 -0.199 0.000 1.031 98 S CA 1.864 59.960 58.200 -0.173 0.000 0.972 98 S CB -0.092 62.940 63.200 -0.281 0.000 0.908 98 S HN 0.968 nan 8.310 nan 0.000 0.453 99 S N 0.503 116.122 115.700 -0.136 0.000 2.523 99 S HA 0.258 4.730 4.470 0.003 0.000 0.217 99 S C 0.517 175.109 174.600 -0.014 0.000 0.996 99 S CA -0.038 58.119 58.200 -0.071 0.000 0.921 99 S CB 0.107 63.310 63.200 0.005 0.000 0.829 99 S HN 0.425 nan 8.310 nan 0.000 0.495 100 S N 0.169 115.861 115.700 -0.013 0.000 2.634 100 S HA 0.705 5.177 4.470 0.003 0.000 0.296 100 S C -0.713 173.892 174.600 0.009 0.000 1.104 100 S CA -0.879 57.336 58.200 0.025 0.000 0.920 100 S CB 0.494 63.720 63.200 0.043 0.000 1.111 100 S HN 0.235 nan 8.310 nan 0.000 0.493 101 F N 2.421 122.332 119.950 -0.066 0.000 2.608 101 F HA 0.208 4.734 4.527 -0.002 0.000 0.380 101 F C 0.969 176.701 175.800 -0.112 0.000 1.083 101 F CA 0.380 58.338 58.000 -0.069 0.000 1.266 101 F CB 0.338 39.314 39.000 -0.040 0.000 1.076 101 F HN 0.687 nan 8.300 nan 0.000 0.574 102 S N 5.790 121.390 115.700 -0.167 0.000 2.998 102 S HA -0.005 4.467 4.470 0.003 0.000 0.348 102 S C -0.338 174.311 174.600 0.081 0.000 1.210 102 S CA 0.163 58.258 58.200 -0.175 0.000 1.118 102 S CB -0.538 62.636 63.200 -0.044 0.000 0.832 102 S HN 0.566 nan 8.310 nan 0.000 0.516 103 K N 2.467 122.819 120.400 -0.081 0.000 2.502 103 K HA 0.576 4.898 4.320 0.003 0.000 0.257 103 K C -1.391 175.247 176.600 0.064 0.000 0.938 103 K CA -0.947 55.376 56.287 0.060 0.000 0.819 103 K CB 1.047 33.577 32.500 0.049 0.000 1.333 103 K HN 0.309 nan 8.250 nan 0.000 0.434 104 L N 2.610 123.880 121.223 0.079 0.000 2.276 104 L HA 0.350 4.692 4.340 0.003 0.000 0.286 104 L C -0.722 176.016 176.870 -0.220 0.000 1.061 104 L CA -1.142 53.623 54.840 -0.125 0.000 0.807 104 L CB 1.645 43.431 42.059 -0.454 0.000 1.177 104 L HN 0.445 nan 8.230 nan 0.000 0.429 105 V N 4.468 124.249 119.914 -0.221 0.000 2.311 105 V HA 0.283 4.405 4.120 0.003 0.000 0.275 105 V C -0.036 175.936 176.094 -0.205 0.000 1.022 105 V CA -0.430 61.792 62.300 -0.129 0.000 0.830 105 V CB 0.515 32.311 31.823 -0.045 0.000 1.012 105 V HN 0.362 nan 8.190 nan 0.000 0.452 106 F N 2.577 122.496 119.950 -0.052 0.000 2.389 106 F HA 0.626 5.154 4.527 0.002 0.000 0.337 106 F C 1.334 177.162 175.800 0.046 0.000 1.112 106 F CA 0.335 58.311 58.000 -0.040 0.000 1.192 106 F CB 0.897 39.794 39.000 -0.173 0.000 1.185 106 F HN 0.556 nan 8.300 nan 0.000 0.552 107 G N 0.637 109.615 108.800 0.296 0.000 2.535 107 G HA2 0.126 4.088 3.960 0.003 0.000 0.282 107 G HA3 0.126 4.088 3.960 0.003 0.000 0.282 107 G C 0.424 175.506 174.900 0.302 0.000 1.350 107 G CA -0.392 44.843 45.100 0.225 0.000 1.039 107 G HN 0.528 nan 8.290 nan 0.000 0.509 108 Q N -0.394 119.517 119.800 0.186 0.000 2.297 108 Q HA 0.144 4.486 4.340 0.003 0.000 0.204 108 Q C 1.334 177.365 176.000 0.051 0.000 0.962 108 Q CA 0.973 56.866 55.803 0.152 0.000 0.879 108 Q CB -0.223 28.567 28.738 0.087 0.000 0.947 108 Q HN 1.163 nan 8.270 nan 0.000 0.462 109 G N 0.521 109.294 108.800 -0.045 0.000 2.721 109 G HA2 -0.161 3.801 3.960 0.003 0.000 0.686 109 G HA3 -0.161 3.801 3.960 0.003 0.000 0.686 109 G C -0.697 174.134 174.900 -0.115 0.000 1.236 109 G CA -0.272 44.613 45.100 -0.358 0.000 0.786 109 G HN 0.068 nan 8.290 nan 0.000 0.616 110 T N 2.000 116.545 114.554 -0.015 0.000 2.809 110 T HA 0.618 4.970 4.350 0.003 0.000 0.284 110 T C 0.395 175.137 174.700 0.072 0.000 0.992 110 T CA -0.190 61.944 62.100 0.056 0.000 0.957 110 T CB 1.494 70.434 68.868 0.120 0.000 0.942 110 T HN 0.825 nan 8.240 nan 0.000 0.439 111 S N 3.131 118.853 115.700 0.036 0.000 2.481 111 S HA 0.358 4.830 4.470 0.003 0.000 0.276 111 S C -0.154 174.498 174.600 0.086 0.000 1.247 111 S CA -0.677 57.553 58.200 0.050 0.000 1.053 111 S CB 0.179 63.392 63.200 0.021 0.000 0.925 111 S HN 0.526 nan 8.310 nan 0.000 0.491 112 L N 3.844 125.156 121.223 0.148 0.000 2.295 112 L HA 0.598 4.940 4.340 0.003 0.000 0.285 112 L C -0.075 176.862 176.870 0.111 0.000 1.035 112 L CA 0.164 55.082 54.840 0.130 0.000 0.806 112 L CB 1.695 43.862 42.059 0.179 0.000 1.214 112 L HN 0.548 nan 8.230 nan 0.000 0.426 113 S N 4.440 120.186 115.700 0.076 0.000 2.669 113 S HA 0.583 5.055 4.470 0.003 0.000 0.315 113 S C -0.973 173.662 174.600 0.059 0.000 1.106 113 S CA -0.606 57.635 58.200 0.068 0.000 1.107 113 S CB 0.564 63.798 63.200 0.056 0.000 0.990 113 S HN 0.422 nan 8.310 nan 0.000 0.471 114 V N 6.408 126.363 119.914 0.067 0.000 2.406 114 V HA 0.416 4.538 4.120 0.003 0.000 0.272 114 V C 0.387 176.503 176.094 0.037 0.000 1.043 114 V CA -0.597 61.733 62.300 0.051 0.000 0.915 114 V CB 0.957 32.817 31.823 0.062 0.000 0.988 114 V HN 0.732 nan 8.190 nan 0.000 0.466 115 V N 4.247 124.175 119.914 0.023 0.000 2.630 115 V HA 0.727 4.849 4.120 0.003 0.000 0.305 115 V C -2.594 173.499 176.094 -0.002 0.000 1.046 115 V CA -2.748 59.559 62.300 0.011 0.000 0.934 115 V CB 1.541 33.374 31.823 0.016 0.000 1.003 115 V HN 0.655 nan 8.190 nan 0.000 0.451 116 P HA 0.212 nan 4.420 nan 0.000 0.274 116 P C -0.670 176.613 177.300 -0.028 0.000 1.231 116 P CA -0.311 62.773 63.100 -0.026 0.000 0.790 116 P CB 0.381 32.055 31.700 -0.044 0.000 0.951 117 N N 3.163 121.849 118.700 -0.024 0.000 2.482 117 N HA 0.081 4.823 4.740 0.003 0.000 0.242 117 N C -0.539 174.953 175.510 -0.030 0.000 1.100 117 N CA -0.186 52.852 53.050 -0.021 0.000 0.946 117 N CB -0.072 38.406 38.487 -0.015 0.000 1.227 117 N HN 0.210 nan 8.380 nan 0.000 0.508 118 I N 3.322 123.868 120.570 -0.039 0.000 2.483 118 I HA -0.044 4.128 4.170 0.003 0.000 0.291 118 I C 1.665 177.764 176.117 -0.030 0.000 1.112 118 I CA 0.430 61.700 61.300 -0.050 0.000 1.350 118 I CB 0.638 38.591 38.000 -0.079 0.000 1.419 118 I HN 0.550 nan 8.210 nan 0.000 0.523 119 Q N 4.944 124.728 119.800 -0.027 0.000 2.137 119 Q HA -0.002 4.341 4.340 0.003 0.000 0.198 119 Q C 0.015 176.007 176.000 -0.012 0.000 0.960 119 Q CA 1.014 56.807 55.803 -0.017 0.000 0.847 119 Q CB 0.477 29.206 28.738 -0.016 0.000 0.915 119 Q HN 0.575 nan 8.270 nan 0.000 0.448 120 N N 1.562 120.252 118.700 -0.016 0.000 2.804 120 N HA 0.295 5.037 4.740 0.003 0.000 0.251 120 N C -2.707 172.796 175.510 -0.012 0.000 1.250 120 N CA -1.038 52.006 53.050 -0.010 0.000 0.820 120 N CB 1.634 40.117 38.487 -0.007 0.000 1.156 120 N HN 0.108 nan 8.380 nan 0.000 0.512 121 P HA 0.184 nan 4.420 nan 0.000 0.271 121 P C -0.403 176.903 177.300 0.010 0.000 1.216 121 P CA 0.145 63.240 63.100 -0.008 0.000 0.771 121 P CB 1.065 32.773 31.700 0.014 0.000 0.864 122 E N 2.908 123.112 120.200 0.007 0.000 3.651 122 E HA 0.212 4.564 4.350 0.003 0.000 0.220 122 E C -2.417 174.208 176.600 0.041 0.000 1.222 122 E CA -1.684 54.733 56.400 0.028 0.000 1.114 122 E CB 0.575 30.293 29.700 0.029 0.000 1.278 122 E HN 0.381 nan 8.360 nan 0.000 0.412 123 P HA 0.072 nan 4.420 nan 0.000 0.264 123 P C -0.990 176.376 177.300 0.111 0.000 1.193 123 P CA 0.176 63.355 63.100 0.132 0.000 0.763 123 P CB 0.929 32.770 31.700 0.235 0.000 0.810 124 A N 2.908 125.776 122.820 0.080 0.000 2.517 124 A HA 0.542 4.865 4.320 0.003 0.000 0.297 124 A C -1.209 176.240 177.584 -0.225 0.000 1.050 124 A CA -0.541 51.402 52.037 -0.157 0.000 0.694 124 A CB 1.255 20.042 19.000 -0.355 0.000 1.277 124 A HN 0.257 nan 8.150 nan 0.000 0.400 125 V N 2.656 122.404 119.914 -0.277 0.000 2.398 125 V HA 0.489 4.612 4.120 0.003 0.000 0.286 125 V C -0.911 175.010 176.094 -0.289 0.000 1.026 125 V CA -0.215 61.990 62.300 -0.158 0.000 0.868 125 V CB 0.492 32.306 31.823 -0.015 0.000 0.982 125 V HN 0.776 nan 8.190 nan 0.000 0.443 126 Y N 2.333 122.735 120.300 0.170 0.000 2.509 126 Y HA 0.555 5.107 4.550 0.003 0.000 0.341 126 Y C 0.226 176.229 175.900 0.171 0.000 1.038 126 Y CA -0.709 57.476 58.100 0.142 0.000 1.089 126 Y CB 1.911 40.440 38.460 0.115 0.000 1.241 126 Y HN 0.493 nan 8.280 nan 0.000 0.468 127 Q N 3.304 123.290 119.800 0.311 0.000 2.293 127 Q HA 0.603 4.945 4.340 0.003 0.000 0.261 127 Q C -1.755 174.361 176.000 0.194 0.000 0.960 127 Q CA -0.584 55.361 55.803 0.237 0.000 0.882 127 Q CB 1.089 29.919 28.738 0.153 0.000 1.275 127 Q HN 0.666 nan 8.270 nan 0.000 0.445 128 L N 2.723 124.060 121.223 0.191 0.000 2.354 128 L HA 0.633 4.976 4.340 0.003 0.000 0.269 128 L C -0.365 176.580 176.870 0.126 0.000 1.005 128 L CA -0.980 53.942 54.840 0.136 0.000 0.819 128 L CB 1.929 44.064 42.059 0.128 0.000 1.311 128 L HN 0.560 nan 8.230 nan 0.000 0.423 133 P HA -0.020 nan 4.420 nan 0.000 0.223 133 P C 1.113 178.422 177.300 0.015 0.000 1.151 133 P CA 0.590 63.700 63.100 0.017 0.000 0.787 133 P CB 0.292 32.000 31.700 0.012 0.000 0.788 134 R N -1.013 119.494 120.500 0.012 0.000 2.200 134 R HA 0.198 4.540 4.340 0.003 0.000 0.208 134 R C 0.633 176.941 176.300 0.014 0.000 1.033 134 R CA 0.563 56.669 56.100 0.010 0.000 1.000 134 R CB -0.764 29.539 30.300 0.005 0.000 0.906 134 R HN 0.143 nan 8.270 nan 0.000 0.462 135 S N 1.261 116.972 115.700 0.020 0.000 2.549 135 S HA 0.232 4.704 4.470 0.003 0.000 0.297 135 S C -0.443 174.176 174.600 0.032 0.000 1.115 135 S CA -0.676 57.540 58.200 0.026 0.000 1.059 135 S CB 2.440 65.659 63.200 0.031 0.000 1.046 135 S HN 0.029 nan 8.310 nan 0.000 0.506 136 Q N 1.931 121.750 119.800 0.032 0.000 2.293 136 Q HA 0.195 4.537 4.340 0.003 0.000 0.263 136 Q C -0.132 175.896 176.000 0.046 0.000 1.002 136 Q CA 0.491 56.314 55.803 0.033 0.000 0.910 136 Q CB 0.170 28.925 28.738 0.028 0.000 1.185 136 Q HN 0.674 nan 8.270 nan 0.000 0.401 137 D N 1.556 121.983 120.400 0.045 0.000 2.837 137 D HA -0.205 4.437 4.640 0.003 0.000 0.230 137 D C -1.407 174.952 176.300 0.099 0.000 1.152 137 D CA 1.226 55.259 54.000 0.056 0.000 0.736 137 D CB -1.132 39.698 40.800 0.049 0.000 1.084 137 D HN 0.311 nan 8.370 nan 0.000 0.429 138 S N -0.001 115.759 115.700 0.100 0.000 2.422 138 S HA 0.645 5.117 4.470 0.003 0.000 0.298 138 S C -0.031 174.669 174.600 0.166 0.000 1.118 138 S CA 0.317 58.600 58.200 0.139 0.000 1.083 138 S CB 0.602 63.857 63.200 0.093 0.000 0.971 138 S HN 0.435 nan 8.310 nan 0.000 0.478 139 T N 2.747 117.475 114.554 0.290 0.000 2.907 139 T HA 0.811 5.163 4.350 0.003 0.000 0.290 139 T C -0.886 174.104 174.700 0.483 0.000 1.066 139 T CA -0.892 61.410 62.100 0.336 0.000 1.012 139 T CB 1.522 70.526 68.868 0.228 0.000 1.184 139 T HN 0.540 nan 8.240 nan 0.000 0.522 140 L N -0.000 121.471 121.223 0.413 0.000 2.505 140 L HA 0.687 5.029 4.340 0.003 0.000 0.259 140 L C -1.508 175.604 176.870 0.403 0.000 0.952 140 L CA -0.407 54.669 54.840 0.392 0.000 0.840 140 L CB 1.783 44.000 42.059 0.262 0.000 1.358 140 L HN 1.090 nan 8.230 nan 0.000 0.409 141 c N 3.852 122.720 118.600 0.446 0.000 2.355 141 c HA 0.777 5.349 4.570 0.003 0.000 0.332 141 c C -0.422 174.000 174.090 0.554 0.000 1.255 141 c CA -0.762 55.859 56.329 0.487 0.000 1.792 141 c CB 0.868 43.684 42.510 0.510 0.000 2.300 141 c HN 0.663 nan 8.230 nan 0.000 0.515 142 L N 3.778 125.277 121.223 0.461 0.000 2.372 142 L HA 0.623 4.965 4.340 0.003 0.000 0.274 142 L C -1.086 175.902 176.870 0.197 0.000 0.988 142 L CA -0.200 54.851 54.840 0.351 0.000 0.833 142 L CB 0.599 42.850 42.059 0.320 0.000 1.236 142 L HN 0.625 nan 8.230 nan 0.000 0.410 143 F N 4.631 124.358 119.950 -0.371 0.000 2.391 143 F HA 0.720 5.249 4.527 0.004 0.000 0.359 143 F C -0.042 175.767 175.800 0.014 0.000 1.122 143 F CA -0.156 57.509 58.000 -0.558 0.000 1.120 143 F CB 1.068 39.108 39.000 -1.599 0.000 1.142 143 F HN 0.611 nan 8.300 nan 0.000 0.483 144 T N 3.872 118.396 114.554 -0.050 0.000 2.864 144 T HA 0.356 4.708 4.350 0.003 0.000 0.299 144 T C -0.871 173.741 174.700 -0.147 0.000 1.166 144 T CA -0.421 61.640 62.100 -0.064 0.000 1.007 144 T CB 0.990 69.901 68.868 0.072 0.000 1.219 144 T HN 0.573 nan 8.240 nan 0.000 0.506 145 D N 0.736 120.956 120.400 -0.299 0.000 2.945 145 D HA -0.136 4.506 4.640 0.003 0.000 0.225 145 D C -0.100 176.062 176.300 -0.229 0.000 1.158 145 D CA 1.274 55.128 54.000 -0.243 0.000 0.805 145 D CB -1.839 38.919 40.800 -0.070 0.000 1.098 145 D HN 0.482 nan 8.370 nan 0.000 0.426 146 F N -0.285 119.461 119.950 -0.339 0.000 2.375 146 F HA 0.632 5.161 4.527 0.003 0.000 0.317 146 F C 0.923 176.628 175.800 -0.159 0.000 1.124 146 F CA -1.399 56.428 58.000 -0.288 0.000 1.050 146 F CB 0.466 39.150 39.000 -0.527 0.000 1.314 146 F HN -0.306 nan 8.300 nan 0.000 0.511 147 D N -0.309 120.180 120.400 0.149 0.000 2.362 147 D HA 0.198 4.840 4.640 0.003 0.000 0.242 147 D C 0.659 177.032 176.300 0.120 0.000 1.132 147 D CA 0.005 54.050 54.000 0.076 0.000 0.907 147 D CB 1.529 42.383 40.800 0.091 0.000 1.195 147 D HN 0.566 nan 8.370 nan 0.000 0.429 148 S N 0.848 116.571 115.700 0.037 0.000 2.561 148 S HA -0.071 4.401 4.470 0.003 0.000 0.225 148 S C 1.294 175.948 174.600 0.090 0.000 0.977 148 S CA 0.292 58.522 58.200 0.051 0.000 0.926 148 S CB 0.053 63.255 63.200 0.003 0.000 0.769 148 S HN 0.459 nan 8.310 nan 0.000 0.533 149 Q N 0.668 120.522 119.800 0.090 0.000 2.408 149 Q HA 0.253 4.595 4.340 0.003 0.000 0.205 149 Q C 0.853 176.907 176.000 0.090 0.000 0.919 149 Q CA 0.063 55.911 55.803 0.076 0.000 0.932 149 Q CB -0.229 28.540 28.738 0.053 0.000 1.058 149 Q HN 0.720 nan 8.270 nan 0.000 0.517 150 I N -0.763 119.884 120.570 0.129 0.000 2.662 150 I HA 0.242 4.414 4.170 0.003 0.000 0.291 150 I C -0.219 175.960 176.117 0.105 0.000 1.046 150 I CA -0.677 60.691 61.300 0.113 0.000 1.361 150 I CB 0.678 38.755 38.000 0.127 0.000 1.429 150 I HN -0.240 nan 8.210 nan 0.000 0.558 151 N N 4.368 123.109 118.700 0.068 0.000 2.455 151 N HA 0.340 5.082 4.740 0.003 0.000 0.280 151 N C -0.801 174.738 175.510 0.048 0.000 1.055 151 N CA -0.450 52.636 53.050 0.060 0.000 0.961 151 N CB 2.098 40.610 38.487 0.042 0.000 1.121 151 N HN 0.454 nan 8.380 nan 0.000 0.476 152 V N 3.917 123.872 119.914 0.068 0.000 2.465 152 V HA 0.276 4.398 4.120 0.003 0.000 0.279 152 V C -1.760 174.379 176.094 0.076 0.000 1.045 152 V CA -1.301 61.051 62.300 0.088 0.000 0.938 152 V CB 0.951 32.859 31.823 0.142 0.000 0.986 152 V HN 0.552 nan 8.190 nan 0.000 0.467 153 P HA 0.329 nan 4.420 nan 0.000 0.274 153 P C -0.511 176.785 177.300 -0.007 0.000 1.231 153 P CA -0.491 62.610 63.100 0.002 0.000 0.790 153 P CB 0.683 32.356 31.700 -0.045 0.000 0.951 154 K N 0.170 120.553 120.400 -0.028 0.000 2.210 154 K HA 0.372 4.694 4.320 0.003 0.000 0.236 154 K C 0.100 176.648 176.600 -0.086 0.000 1.016 154 K CA -0.488 55.775 56.287 -0.040 0.000 0.913 154 K CB 0.610 33.100 32.500 -0.017 0.000 1.141 154 K HN 0.548 nan 8.250 nan 0.000 0.462 155 T N -1.105 113.390 114.554 -0.099 0.000 2.902 155 T HA 0.136 4.488 4.350 0.003 0.000 0.301 155 T C 1.223 175.852 174.700 -0.118 0.000 1.012 155 T CA -0.066 61.946 62.100 -0.146 0.000 1.151 155 T CB 0.030 68.808 68.868 -0.150 0.000 0.946 155 T HN 0.646 nan 8.240 nan 0.000 0.542 156 M N 0.175 119.692 119.600 -0.138 0.000 2.491 156 M HA 0.483 4.965 4.480 0.003 0.000 0.259 156 M C -0.025 176.202 176.300 -0.122 0.000 1.163 156 M CA -0.210 55.024 55.300 -0.109 0.000 1.109 156 M CB 0.547 33.089 32.600 -0.097 0.000 1.353 156 M HN 0.320 nan 8.290 nan 0.000 0.500 157 E N 2.722 122.818 120.200 -0.172 0.000 2.207 157 E HA 0.365 4.717 4.350 0.003 0.000 0.270 157 E C -0.666 175.790 176.600 -0.241 0.000 0.927 157 E CA -0.181 56.108 56.400 -0.185 0.000 0.799 157 E CB 2.036 31.616 29.700 -0.200 0.000 1.172 157 E HN 0.368 nan 8.360 nan 0.000 0.404 158 S N 0.011 115.596 115.700 -0.191 0.000 2.564 158 S HA 0.469 4.941 4.470 0.003 0.000 0.278 158 S C 1.141 175.553 174.600 -0.313 0.000 1.333 158 S CA 0.230 58.308 58.200 -0.203 0.000 1.048 158 S CB 1.124 64.266 63.200 -0.097 0.000 0.900 158 S HN 0.809 nan 8.310 nan 0.000 0.505 159 G N 2.178 110.693 108.800 -0.475 0.000 2.336 159 G HA2 -0.235 3.727 3.960 0.003 0.000 0.233 159 G HA3 -0.235 3.727 3.960 0.003 0.000 0.233 159 G C 0.200 174.437 174.900 -1.105 0.000 1.053 159 G CA 0.119 44.883 45.100 -0.560 0.000 0.625 159 G HN 1.061 nan 8.290 nan 0.000 0.511 160 T N 1.768 115.694 114.554 -1.046 0.000 2.799 160 T HA 0.643 4.995 4.350 0.003 0.000 0.286 160 T C -0.660 173.296 174.700 -1.239 0.000 0.973 160 T CA 0.051 61.545 62.100 -1.009 0.000 1.035 160 T CB 0.973 69.492 68.868 -0.582 0.000 0.932 160 T HN 0.299 nan 8.240 nan 0.000 0.469 161 F N 2.424 121.935 119.950 -0.732 0.000 2.540 161 F HA 0.652 5.182 4.527 0.004 0.000 0.317 161 F C -0.059 175.211 175.800 -0.884 0.000 1.104 161 F CA -1.250 56.237 58.000 -0.855 0.000 0.913 161 F CB 1.381 39.675 39.000 -1.177 0.000 1.170 161 F HN 0.300 nan 8.300 nan 0.000 0.450 162 I N 1.837 122.196 120.570 -0.352 0.000 2.498 162 I HA 0.386 4.558 4.170 0.003 0.000 0.290 162 I C -0.045 176.051 176.117 -0.035 0.000 1.032 162 I CA -0.829 60.352 61.300 -0.198 0.000 1.073 162 I CB 2.420 40.324 38.000 -0.160 0.000 1.251 162 I HN 0.676 nan 8.210 nan 0.000 0.426 163 T N 0.339 114.962 114.554 0.115 0.000 2.849 163 T HA 0.297 4.650 4.350 0.003 0.000 0.284 163 T C -0.090 174.720 174.700 0.184 0.000 1.004 163 T CA -0.865 61.344 62.100 0.181 0.000 1.021 163 T CB 1.021 70.057 68.868 0.281 0.000 1.013 163 T HN 0.371 nan 8.240 nan 0.000 0.527 164 D N 1.111 121.604 120.400 0.155 0.000 2.357 164 D HA 0.176 4.818 4.640 0.003 0.000 0.242 164 D C 0.446 176.857 176.300 0.185 0.000 1.153 164 D CA -0.318 53.773 54.000 0.152 0.000 0.918 164 D CB 0.683 41.552 40.800 0.115 0.000 1.181 164 D HN 0.758 nan 8.370 nan 0.000 0.435 165 K N -0.828 119.693 120.400 0.202 0.000 2.382 165 K HA 0.253 4.575 4.320 0.003 0.000 0.275 165 K C -0.069 176.614 176.600 0.139 0.000 1.009 165 K CA -0.326 56.100 56.287 0.232 0.000 0.970 165 K CB 0.227 32.919 32.500 0.321 0.000 0.934 165 K HN 0.402 nan 8.250 nan 0.000 0.479 166 T N -1.179 113.437 114.554 0.103 0.000 2.924 166 T HA 0.439 4.791 4.350 0.003 0.000 0.291 166 T C -0.387 174.306 174.700 -0.011 0.000 1.045 166 T CA -1.074 61.057 62.100 0.052 0.000 1.015 166 T CB 1.544 70.449 68.868 0.062 0.000 1.103 166 T HN 0.330 nan 8.240 nan 0.000 0.496 167 V N 2.544 122.447 119.914 -0.018 0.000 2.394 167 V HA 0.507 4.629 4.120 0.003 0.000 0.282 167 V C -0.157 175.915 176.094 -0.037 0.000 1.031 167 V CA -0.853 61.415 62.300 -0.053 0.000 0.881 167 V CB 1.065 32.863 31.823 -0.041 0.000 0.982 167 V HN 0.899 nan 8.190 nan 0.000 0.451 168 L N 3.936 125.125 121.223 -0.057 0.000 2.307 168 L HA 0.683 5.025 4.340 0.003 0.000 0.284 168 L C -0.815 176.030 176.870 -0.041 0.000 1.023 168 L CA -0.218 54.599 54.840 -0.038 0.000 0.810 168 L CB 1.692 43.730 42.059 -0.037 0.000 1.231 168 L HN 0.624 nan 8.230 nan 0.000 0.423 169 D N 5.600 125.984 120.400 -0.026 0.000 2.440 169 D HA 0.345 4.987 4.640 0.003 0.000 0.239 169 D C -0.775 175.513 176.300 -0.020 0.000 1.084 169 D CA -0.128 53.857 54.000 -0.025 0.000 0.843 169 D CB 1.248 42.038 40.800 -0.017 0.000 1.097 169 D HN 0.443 nan 8.370 nan 0.000 0.531 170 M N 3.676 123.262 119.600 -0.023 0.000 2.084 170 M HA 0.171 4.653 4.480 0.003 0.000 0.351 170 M C 1.040 177.330 176.300 -0.016 0.000 1.240 170 M CA -0.593 54.696 55.300 -0.019 0.000 1.083 170 M CB 1.331 33.918 32.600 -0.020 0.000 1.593 170 M HN 0.043 nan 8.290 nan 0.000 0.463 171 K N 2.047 122.439 120.400 -0.013 0.000 2.585 171 K HA 0.063 4.385 4.320 0.003 0.000 0.194 171 K C 0.553 177.146 176.600 -0.011 0.000 1.037 171 K CA 0.114 56.394 56.287 -0.011 0.000 0.964 171 K CB -0.374 32.121 32.500 -0.009 0.000 0.787 171 K HN 0.737 nan 8.250 nan 0.000 0.488 172 A N 0.848 123.661 122.820 -0.012 0.000 2.540 172 A HA 0.024 4.346 4.320 0.003 0.000 0.239 172 A C -0.004 177.572 177.584 -0.013 0.000 1.061 172 A CA -0.192 51.838 52.037 -0.012 0.000 0.758 172 A CB -0.337 18.655 19.000 -0.013 0.000 0.991 172 A HN 0.328 nan 8.150 nan 0.000 0.502 173 M N 2.595 122.188 119.600 -0.012 0.000 2.366 173 M HA -0.095 4.387 4.480 0.003 0.000 0.414 173 M C -0.153 176.139 176.300 -0.014 0.000 1.578 173 M CA 0.992 56.285 55.300 -0.012 0.000 0.892 173 M CB -0.658 31.936 32.600 -0.010 0.000 2.082 173 M HN 0.731 nan 8.290 nan 0.000 0.498 174 D N 2.515 122.906 120.400 -0.016 0.000 3.301 174 D HA -0.140 4.502 4.640 0.003 0.000 0.220 174 D C -0.693 175.592 176.300 -0.024 0.000 1.173 174 D CA 0.893 54.881 54.000 -0.020 0.000 0.974 174 D CB -0.690 40.099 40.800 -0.018 0.000 0.853 174 D HN 0.655 nan 8.370 nan 0.000 0.396 175 S N 1.241 116.924 115.700 -0.028 0.000 2.300 175 S HA 0.078 4.550 4.470 0.003 0.000 0.172 175 S C -0.005 174.567 174.600 -0.047 0.000 1.484 175 S CA -0.891 57.288 58.200 -0.035 0.000 1.265 175 S CB 0.896 64.079 63.200 -0.029 0.000 1.313 175 S HN 0.092 nan 8.310 nan 0.000 0.387 176 K N 2.228 122.594 120.400 -0.057 0.000 2.349 176 K HA 0.303 4.625 4.320 0.003 0.000 0.288 176 K C 0.005 176.536 176.600 -0.115 0.000 1.058 176 K CA -0.065 56.177 56.287 -0.076 0.000 0.953 176 K CB 1.211 33.668 32.500 -0.072 0.000 0.997 176 K HN 0.329 nan 8.250 nan 0.000 0.477 177 S N 3.982 119.603 115.700 -0.132 0.000 2.640 177 S HA 0.264 4.736 4.470 0.003 0.000 0.320 177 S C -0.527 173.908 174.600 -0.275 0.000 1.097 177 S CA -0.880 57.204 58.200 -0.192 0.000 1.092 177 S CB 0.252 63.375 63.200 -0.128 0.000 0.988 177 S HN 0.385 nan 8.310 nan 0.000 0.470 178 N N 2.769 121.170 118.700 -0.498 0.000 2.518 178 N HA 0.493 5.235 4.740 0.003 0.000 0.266 178 N C 0.083 175.147 175.510 -0.744 0.000 1.196 178 N CA 0.212 52.818 53.050 -0.740 0.000 0.947 178 N CB 1.443 39.133 38.487 -1.329 0.000 1.098 178 N HN 0.775 nan 8.380 nan 0.000 0.450 179 G N -0.994 107.645 108.800 -0.268 0.000 2.746 179 G HA2 0.699 4.661 3.960 0.003 0.000 0.297 179 G HA3 0.699 4.661 3.960 0.003 0.000 0.297 179 G C -1.667 173.381 174.900 0.248 0.000 1.426 179 G CA -0.497 44.630 45.100 0.045 0.000 0.989 179 G HN 0.634 nan 8.290 nan 0.000 0.520 180 A N 1.277 124.275 122.820 0.296 0.000 2.449 180 A HA 0.863 5.185 4.320 0.003 0.000 0.302 180 A C -1.028 176.804 177.584 0.414 0.000 1.048 180 A CA -0.570 51.672 52.037 0.342 0.000 0.708 180 A CB 1.307 20.541 19.000 0.391 0.000 1.274 180 A HN 0.707 nan 8.150 nan 0.000 0.410 181 I N 1.240 122.104 120.570 0.490 0.000 2.474 181 I HA 0.681 4.853 4.170 0.003 0.000 0.294 181 I C 0.323 176.787 176.117 0.578 0.000 1.005 181 I CA -0.323 61.316 61.300 0.566 0.000 1.113 181 I CB 2.196 40.478 38.000 0.469 0.000 1.289 181 I HN 0.791 nan 8.210 nan 0.000 0.436 182 A N 5.583 128.721 122.820 0.530 0.000 2.449 182 A HA 0.893 5.215 4.320 0.003 0.000 0.302 182 A C -1.681 176.067 177.584 0.273 0.000 1.048 182 A CA -0.465 51.660 52.037 0.146 0.000 0.708 182 A CB 1.110 19.925 19.000 -0.307 0.000 1.274 182 A HN 0.847 nan 8.150 nan 0.000 0.410 183 W N 0.803 122.051 121.300 -0.086 0.000 3.018 183 W HA 0.805 5.467 4.660 0.003 0.000 0.352 183 W C -0.245 176.061 176.519 -0.355 0.000 1.230 183 W CA -0.204 57.013 57.345 -0.214 0.000 1.162 183 W CB 0.641 30.088 29.460 -0.021 0.000 1.483 183 W HN 1.283 nan 8.180 nan 0.000 0.584 184 S N -0.686 114.841 115.700 -0.288 0.000 2.800 184 S HA 0.484 4.956 4.470 0.003 0.000 0.293 184 S C -0.935 173.609 174.600 -0.095 0.000 1.209 184 S CA -0.831 57.137 58.200 -0.386 0.000 0.884 184 S CB 1.601 64.423 63.200 -0.631 0.000 1.244 184 S HN 0.613 nan 8.310 nan 0.000 0.540 185 N N 0.175 118.813 118.700 -0.103 0.000 2.194 185 N HA 0.249 4.992 4.740 0.003 0.000 0.231 185 N C -0.737 174.790 175.510 0.028 0.000 1.247 185 N CA -0.068 52.993 53.050 0.019 0.000 0.884 185 N CB 0.827 39.336 38.487 0.038 0.000 1.146 185 N HN 0.552 nan 8.380 nan 0.000 0.516 186 Q N -0.153 119.663 119.800 0.027 0.000 2.212 186 Q HA 0.307 4.649 4.340 0.003 0.000 0.238 186 Q C 0.901 176.994 176.000 0.155 0.000 0.955 186 Q CA -0.267 55.578 55.803 0.071 0.000 0.906 186 Q CB 1.300 30.063 28.738 0.042 0.000 1.215 186 Q HN -0.010 nan 8.270 nan 0.000 0.478 187 T N 0.204 114.818 114.554 0.100 0.000 2.569 187 T HA -0.099 4.253 4.350 0.003 0.000 0.263 187 T C 0.356 175.110 174.700 0.089 0.000 1.074 187 T CA 1.175 63.325 62.100 0.083 0.000 1.176 187 T CB 0.012 68.906 68.868 0.043 0.000 0.863 187 T HN 0.413 nan 8.240 nan 0.000 0.410 188 S N 1.425 117.166 115.700 0.069 0.000 2.756 188 S HA 0.587 5.059 4.470 0.003 0.000 0.303 188 S C -1.014 173.615 174.600 0.047 0.000 1.135 188 S CA -0.903 57.295 58.200 -0.005 0.000 1.066 188 S CB 0.685 63.861 63.200 -0.040 0.000 1.008 188 S HN 0.434 nan 8.310 nan 0.000 0.482 189 F N 0.655 120.598 119.950 -0.010 0.000 2.477 189 F HA 0.702 5.231 4.527 0.004 0.000 0.335 189 F C 0.358 176.147 175.800 -0.018 0.000 1.130 189 F CA -0.984 57.000 58.000 -0.028 0.000 0.948 189 F CB 0.184 39.162 39.000 -0.036 0.000 1.154 189 F HN 0.410 nan 8.300 nan 0.000 0.439 190 T N -0.399 114.198 114.554 0.071 0.000 2.860 190 T HA 0.155 4.507 4.350 0.003 0.000 0.299 190 T C 0.643 175.414 174.700 0.119 0.000 1.045 190 T CA -0.531 61.581 62.100 0.021 0.000 1.071 190 T CB 1.253 70.123 68.868 0.002 0.000 0.985 190 T HN 0.916 nan 8.240 nan 0.000 0.537 191 c N 0.847 119.504 118.600 0.095 0.000 2.674 191 c HA 0.127 4.699 4.570 0.003 0.000 0.276 191 c C 2.830 176.983 174.090 0.105 0.000 1.300 191 c CA -0.225 56.195 56.329 0.152 0.000 1.732 191 c CB -0.728 41.904 42.510 0.205 0.000 2.076 191 c HN 0.849 nan 8.230 nan 0.000 0.548 192 Q N 1.009 120.835 119.800 0.044 0.000 2.123 192 Q HA -0.083 4.259 4.340 0.003 0.000 0.199 192 Q C 1.116 177.096 176.000 -0.033 0.000 0.966 192 Q CA 1.433 57.239 55.803 0.006 0.000 0.845 192 Q CB -0.347 28.384 28.738 -0.011 0.000 0.907 192 Q HN 0.596 nan 8.270 nan 0.000 0.439 193 D N 0.092 120.466 120.400 -0.043 0.000 2.349 193 D HA 0.019 4.661 4.640 0.003 0.000 0.215 193 D C 1.849 178.076 176.300 -0.122 0.000 1.016 193 D CA 0.138 54.095 54.000 -0.071 0.000 0.870 193 D CB 0.147 40.914 40.800 -0.055 0.000 0.917 193 D HN 0.396 nan 8.370 nan 0.000 0.524 194 I N -3.165 117.299 120.570 -0.178 0.000 2.584 194 I HA 0.026 4.198 4.170 0.003 0.000 0.255 194 I C 1.175 177.013 176.117 -0.465 0.000 1.145 194 I CA 0.820 61.915 61.300 -0.342 0.000 1.462 194 I CB -0.420 37.307 38.000 -0.453 0.000 1.102 194 I HN -0.251 nan 8.210 nan 0.000 0.433 195 F N 2.179 121.999 119.950 -0.217 0.000 2.664 195 F HA 0.294 4.823 4.527 0.003 0.000 0.301 195 F C 1.156 176.744 175.800 -0.352 0.000 1.126 195 F CA -0.336 57.453 58.000 -0.351 0.000 1.373 195 F CB -0.087 38.516 39.000 -0.661 0.000 1.042 195 F HN -0.054 nan 8.300 nan 0.000 0.535 196 K N 1.917 122.242 120.400 -0.124 0.000 2.368 196 K HA 0.023 4.345 4.320 0.003 0.000 0.282 196 K C 0.199 176.748 176.600 -0.086 0.000 1.035 196 K CA -0.373 55.849 56.287 -0.108 0.000 0.973 196 K CB 0.578 33.022 32.500 -0.092 0.000 0.957 196 K HN -0.014 nan 8.250 nan 0.000 0.474 197 E N 3.610 123.769 120.200 -0.069 0.000 2.417 197 E HA -0.021 4.331 4.350 0.003 0.000 0.261 197 E C -0.781 175.794 176.600 -0.041 0.000 1.000 197 E CA 0.651 57.024 56.400 -0.045 0.000 0.919 197 E CB 0.241 29.923 29.700 -0.030 0.000 0.955 197 E HN 0.718 nan 8.360 nan 0.000 0.455 198 T N 0.000 114.532 114.554 -0.036 0.000 3.816 198 T HA 0.000 4.352 4.350 0.003 0.000 0.228 198 T CA 0.000 62.078 62.100 -0.036 0.000 1.349 198 T CB 0.000 68.853 68.868 -0.025 0.000 0.612 198 T HN 0.000 nan 8.240 nan 0.000 0.658