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_L 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 0.000 176.294 176.300 -0.011 0.000 1.140 0 M CA 0.000 55.286 55.300 -0.022 0.000 0.988 0 M CB 0.000 32.571 32.600 -0.049 0.000 1.302 1 D N 1.855 122.251 120.400 -0.006 0.000 2.956 1 D HA -0.074 4.565 4.640 -0.001 0.000 0.240 1 D C -0.929 175.380 176.300 0.015 0.000 1.141 1 D CA 1.414 55.416 54.000 0.003 0.000 0.820 1 D CB -1.014 39.780 40.800 -0.009 0.000 0.988 1 D HN 0.747 nan 8.370 nan 0.000 0.417 2 S N -2.272 113.450 115.700 0.037 0.000 2.651 2 S HA 0.836 5.305 4.470 -0.001 0.000 0.279 2 S C -0.562 174.082 174.600 0.073 0.000 1.148 2 S CA -0.879 57.347 58.200 0.043 0.000 0.837 2 S CB 3.046 66.268 63.200 0.037 0.000 1.138 2 S HN 0.046 nan 8.310 nan 0.000 0.478 3 V N 1.171 121.125 119.914 0.068 0.000 2.656 3 V HA 0.706 4.825 4.120 -0.001 0.000 0.307 3 V C -0.639 175.505 176.094 0.083 0.000 1.051 3 V CA -0.410 61.941 62.300 0.084 0.000 0.893 3 V CB 2.070 33.922 31.823 0.049 0.000 0.999 3 V HN 1.074 nan 8.190 nan 0.000 0.426 4 T N 4.784 119.395 114.554 0.095 0.000 2.809 4 T HA 0.534 4.883 4.350 -0.001 0.000 0.284 4 T C -0.536 174.229 174.700 0.109 0.000 0.992 4 T CA -0.495 61.658 62.100 0.088 0.000 0.957 4 T CB 1.447 70.358 68.868 0.073 0.000 0.942 4 T HN 0.670 nan 8.240 nan 0.000 0.439 5 Q N 0.894 120.756 119.800 0.104 0.000 2.333 5 Q HA 0.499 4.838 4.340 -0.001 0.000 0.266 5 Q C -0.210 175.856 176.000 0.109 0.000 1.053 5 Q CA -1.041 54.840 55.803 0.130 0.000 0.890 5 Q CB 1.236 30.050 28.738 0.127 0.000 1.337 5 Q HN 0.519 nan 8.270 nan 0.000 0.474 6 T N 2.251 116.877 114.554 0.120 0.000 2.902 6 T HA 0.024 4.374 4.350 -0.001 0.000 0.301 6 T C -0.517 174.220 174.700 0.062 0.000 1.012 6 T CA 0.030 62.174 62.100 0.074 0.000 1.151 6 T CB 0.097 69.001 68.868 0.061 0.000 0.946 6 T HN 0.307 nan 8.240 nan 0.000 0.542 7 E N 2.314 122.539 120.200 0.043 0.000 2.217 7 E HA 0.469 4.819 4.350 -0.001 0.000 0.279 7 E C 1.206 177.824 176.600 0.031 0.000 1.068 7 E CA 0.658 57.080 56.400 0.037 0.000 0.882 7 E CB 0.190 29.908 29.700 0.030 0.000 1.039 7 E HN 0.903 nan 8.360 nan 0.000 0.418 8 G N 2.551 111.370 108.800 0.031 0.000 2.554 8 G HA2 -0.281 3.678 3.960 -0.001 0.000 0.253 8 G HA3 -0.281 3.678 3.960 -0.001 0.000 0.253 8 G C -0.986 173.930 174.900 0.027 0.000 1.172 8 G CA -0.153 44.963 45.100 0.026 0.000 0.950 8 G HN 0.581 nan 8.290 nan 0.000 0.557 9 L N 0.492 121.731 121.223 0.027 0.000 2.305 9 L HA 0.771 5.110 4.340 -0.001 0.000 0.284 9 L C -0.074 176.812 176.870 0.026 0.000 1.013 9 L CA -0.761 54.097 54.840 0.029 0.000 0.819 9 L CB 2.008 44.085 42.059 0.031 0.000 1.227 9 L HN 0.676 nan 8.230 nan 0.000 0.417 10 V N 4.420 124.351 119.914 0.028 0.000 2.350 10 V HA 0.436 4.555 4.120 -0.001 0.000 0.276 10 V C 0.101 176.208 176.094 0.020 0.000 1.028 10 V CA -0.302 62.007 62.300 0.017 0.000 0.860 10 V CB 1.375 33.200 31.823 0.004 0.000 0.990 10 V HN 0.867 nan 8.190 nan 0.000 0.453 11 T N 6.980 121.545 114.554 0.018 0.000 2.767 11 T HA 0.681 5.030 4.350 -0.001 0.000 0.284 11 T C -0.678 174.029 174.700 0.012 0.000 0.973 11 T CA -0.260 61.853 62.100 0.021 0.000 0.996 11 T CB 1.210 70.094 68.868 0.027 0.000 0.927 11 T HN 0.368 nan 8.240 nan 0.000 0.456 12 L N 3.094 124.324 121.223 0.013 0.000 2.464 12 L HA 0.507 4.847 4.340 -0.001 0.000 0.266 12 L C -0.199 176.674 176.870 0.005 0.000 0.965 12 L CA -0.244 54.597 54.840 0.003 0.000 0.833 12 L CB 2.183 44.239 42.059 -0.006 0.000 1.296 12 L HN 0.585 nan 8.230 nan 0.000 0.405 13 T N 2.899 117.453 114.554 -0.001 0.000 2.919 13 T HA 0.276 4.626 4.350 -0.001 0.000 0.302 13 T C -0.336 174.360 174.700 -0.007 0.000 1.031 13 T CA -0.311 61.787 62.100 -0.002 0.000 1.127 13 T CB 0.329 69.195 68.868 -0.003 0.000 0.952 13 T HN 0.698 nan 8.240 nan 0.000 0.540 14 E N 1.434 121.630 120.200 -0.006 0.000 2.452 14 E HA 0.332 4.682 4.350 -0.001 0.000 0.261 14 E C 1.165 177.755 176.600 -0.017 0.000 0.987 14 E CA -0.028 56.366 56.400 -0.010 0.000 0.926 14 E CB -0.054 29.642 29.700 -0.007 0.000 0.934 14 E HN 0.839 nan 8.360 nan 0.000 0.452 15 G N 2.669 111.454 108.800 -0.025 0.000 2.232 15 G HA2 -0.256 3.703 3.960 -0.001 0.000 0.226 15 G HA3 -0.256 3.703 3.960 -0.001 0.000 0.226 15 G C 0.113 174.993 174.900 -0.033 0.000 0.996 15 G CA 0.008 45.091 45.100 -0.029 0.000 0.626 15 G HN 0.443 nan 8.290 nan 0.000 0.509 16 L N 1.756 122.959 121.223 -0.033 0.000 2.399 16 L HA 0.506 4.846 4.340 -0.001 0.000 0.265 16 L C -1.971 174.869 176.870 -0.050 0.000 1.089 16 L CA -2.277 52.542 54.840 -0.034 0.000 0.802 16 L CB 1.200 43.243 42.059 -0.027 0.000 1.180 16 L HN -0.099 nan 8.230 nan 0.000 0.454 17 P HA 0.079 nan 4.420 nan 0.000 0.271 17 P C -0.803 176.449 177.300 -0.080 0.000 1.216 17 P CA -0.248 62.812 63.100 -0.066 0.000 0.776 17 P CB 0.724 32.395 31.700 -0.049 0.000 0.881 18 V N 4.796 124.644 119.914 -0.110 0.000 2.546 18 V HA 0.411 4.530 4.120 -0.001 0.000 0.284 18 V C 0.422 176.432 176.094 -0.141 0.000 1.050 18 V CA 0.221 62.450 62.300 -0.117 0.000 0.981 18 V CB 0.788 32.549 31.823 -0.104 0.000 0.990 18 V HN 0.559 nan 8.190 nan 0.000 0.474 19 M N 6.494 126.010 119.600 -0.141 0.000 2.106 19 M HA 0.452 4.931 4.480 -0.001 0.000 0.241 19 M C -1.657 174.552 176.300 -0.153 0.000 0.946 19 M CA -0.123 55.086 55.300 -0.151 0.000 1.024 19 M CB 1.278 33.808 32.600 -0.117 0.000 2.191 19 M HN 0.479 nan 8.290 nan 0.000 0.429 20 L N 4.019 125.128 121.223 -0.189 0.000 2.287 20 L HA 0.500 4.839 4.340 -0.001 0.000 0.287 20 L C 0.228 177.142 176.870 0.073 0.000 1.022 20 L CA -0.782 53.999 54.840 -0.098 0.000 0.814 20 L CB 1.261 43.205 42.059 -0.191 0.000 1.217 20 L HN 0.481 nan 8.230 nan 0.000 0.420 21 N N 1.906 120.654 118.700 0.079 0.000 2.530 21 N HA 0.273 5.013 4.740 -0.001 0.000 0.273 21 N C -0.791 174.990 175.510 0.451 0.000 1.173 21 N CA -0.193 52.940 53.050 0.138 0.000 0.967 21 N CB 1.840 40.268 38.487 -0.098 0.000 1.109 21 N HN 0.534 nan 8.380 nan 0.000 0.453 22 c N 1.819 120.833 118.600 0.690 0.000 2.607 22 c HA 0.608 5.177 4.570 -0.001 0.000 0.350 22 c C -0.256 174.055 174.090 0.368 0.000 1.101 22 c CA -0.405 56.179 56.329 0.425 0.000 1.282 22 c CB -0.064 42.641 42.510 0.324 0.000 1.825 22 c HN 0.877 nan 8.230 nan 0.000 0.460 23 T N 2.843 117.546 114.554 0.248 0.000 2.924 23 T HA 0.886 5.235 4.350 -0.001 0.000 0.291 23 T C -0.891 173.898 174.700 0.149 0.000 1.045 23 T CA -0.447 61.735 62.100 0.136 0.000 1.015 23 T CB 1.769 70.668 68.868 0.053 0.000 1.103 23 T HN 1.169 nan 8.240 nan 0.000 0.496 24 Y N -1.159 119.148 120.300 0.013 0.000 2.677 24 Y HA 0.760 5.309 4.550 -0.001 0.000 0.334 24 Y C -1.174 174.708 175.900 -0.029 0.000 1.154 24 Y CA -1.419 56.671 58.100 -0.017 0.000 1.070 24 Y CB 1.511 39.943 38.460 -0.047 0.000 1.294 24 Y HN 0.684 nan 8.280 nan 0.000 0.475 25 Q N 1.377 121.272 119.800 0.157 0.000 2.290 25 Q HA 0.543 4.883 4.340 -0.001 0.000 0.269 25 Q C -1.513 174.566 176.000 0.132 0.000 1.016 25 Q CA -0.801 55.042 55.803 0.067 0.000 0.754 25 Q CB 2.310 31.051 28.738 0.004 0.000 1.247 25 Q HN 0.705 nan 8.270 nan 0.000 0.451 26 S N 0.970 116.755 115.700 0.141 0.000 2.561 26 S HA 0.299 4.768 4.470 -0.001 0.000 0.303 26 S C 0.691 175.247 174.600 -0.073 0.000 1.110 26 S CA -0.381 57.851 58.200 0.053 0.000 1.034 26 S CB 1.393 64.641 63.200 0.080 0.000 1.010 26 S HN 0.623 nan 8.310 nan 0.000 0.482 27 T N 4.049 118.485 114.554 -0.197 0.000 2.777 27 T HA 0.035 4.384 4.350 -0.001 0.000 0.266 27 T C -0.058 174.293 174.700 -0.582 0.000 1.040 27 T CA 1.624 63.443 62.100 -0.467 0.000 1.141 27 T CB -0.228 68.204 68.868 -0.726 0.000 0.868 27 T HN 0.671 nan 8.240 nan 0.000 0.444 28 Y N -0.034 120.252 120.300 -0.025 0.000 2.650 28 Y HA 0.524 5.074 4.550 -0.001 0.000 0.331 28 Y C 0.714 176.557 175.900 -0.095 0.000 1.082 28 Y CA -1.405 56.673 58.100 -0.038 0.000 1.171 28 Y CB 0.717 39.168 38.460 -0.015 0.000 1.326 28 Y HN -0.200 nan 8.280 nan 0.000 0.513 29 S N 3.587 119.319 115.700 0.054 0.000 2.626 29 S HA 0.024 4.494 4.470 -0.001 0.000 0.303 29 S C -2.367 171.923 174.600 -0.515 0.000 1.256 29 S CA -0.992 57.093 58.200 -0.192 0.000 1.069 29 S CB -0.249 62.848 63.200 -0.172 0.000 0.807 29 S HN 0.259 nan 8.310 nan 0.000 0.500 30 P HA 0.418 nan 4.420 nan 0.000 0.288 30 P C -1.209 175.425 177.300 -1.109 0.000 1.267 30 P CA -0.445 62.233 63.100 -0.704 0.000 0.815 30 P CB 0.448 31.792 31.700 -0.594 0.000 0.989 31 F N 2.172 121.892 119.950 -0.384 0.000 2.539 31 F HA 0.423 4.950 4.527 -0.001 0.000 0.328 31 F C -0.068 175.283 175.800 -0.749 0.000 1.148 31 F CA -0.760 56.888 58.000 -0.586 0.000 0.940 31 F CB 1.527 40.356 39.000 -0.284 0.000 1.194 31 F HN -0.011 nan 8.300 nan 0.000 0.438 32 L N 3.349 123.923 121.223 -1.082 0.000 2.319 32 L HA 0.725 5.064 4.340 -0.001 0.000 0.267 32 L C -1.028 175.116 176.870 -1.210 0.000 1.011 32 L CA -0.579 53.651 54.840 -1.016 0.000 0.818 32 L CB 1.770 43.202 42.059 -1.044 0.000 1.316 32 L HN 0.378 nan 8.230 nan 0.000 0.432 33 F N -0.841 119.066 119.950 -0.072 0.000 2.601 33 F HA 0.459 4.985 4.527 -0.001 0.000 0.309 33 F C -1.145 174.809 175.800 0.256 0.000 1.089 33 F CA -0.589 57.531 58.000 0.201 0.000 0.940 33 F CB 1.549 40.664 39.000 0.192 0.000 1.273 33 F HN 0.253 nan 8.300 nan 0.000 0.450 34 W N 1.889 123.512 121.300 0.539 0.000 2.429 34 W HA 0.597 5.256 4.660 -0.001 0.000 0.314 34 W C -1.259 175.504 176.519 0.406 0.000 1.062 34 W CA -0.511 57.088 57.345 0.424 0.000 1.211 34 W CB 1.148 30.729 29.460 0.201 0.000 1.305 34 W HN 0.284 nan 8.180 nan 0.000 0.476 35 Y N 2.193 122.830 120.300 0.561 0.000 2.429 35 Y HA 0.618 5.167 4.550 -0.001 0.000 0.342 35 Y C -0.283 175.840 175.900 0.372 0.000 1.004 35 Y CA -1.248 57.117 58.100 0.441 0.000 1.075 35 Y CB 1.877 40.618 38.460 0.469 0.000 1.214 35 Y HN 0.096 nan 8.280 nan 0.000 0.455 36 V N 4.358 124.436 119.914 0.274 0.000 2.604 36 V HA 0.501 4.621 4.120 -0.001 0.000 0.305 36 V C -1.288 174.814 176.094 0.014 0.000 1.043 36 V CA -0.439 61.831 62.300 -0.049 0.000 0.888 36 V CB 1.769 33.462 31.823 -0.217 0.000 0.995 36 V HN 0.839 nan 8.190 nan 0.000 0.429 37 Q N 5.760 125.491 119.800 -0.115 0.000 2.320 37 Q HA 0.416 4.755 4.340 -0.001 0.000 0.268 37 Q C -1.073 174.840 176.000 -0.145 0.000 1.023 37 Q CA -0.649 55.144 55.803 -0.016 0.000 0.744 37 Q CB 1.107 29.901 28.738 0.092 0.000 1.246 37 Q HN 0.913 nan 8.270 nan 0.000 0.462 38 H N 1.990 121.019 119.070 -0.067 0.000 2.544 38 H HA 0.166 4.721 4.556 -0.001 0.000 0.365 38 H C -0.084 175.236 175.328 -0.014 0.000 1.268 38 H CA -0.390 55.630 56.048 -0.045 0.000 1.400 38 H CB 1.164 30.915 29.762 -0.019 0.000 1.538 38 H HN 0.490 nan 8.280 nan 0.000 0.597 39 L N 2.051 123.347 121.223 0.121 0.000 2.416 39 L HA -0.037 4.303 4.340 -0.001 0.000 0.272 39 L C 0.624 177.540 176.870 0.076 0.000 1.161 39 L CA 0.146 55.032 54.840 0.076 0.000 0.845 39 L CB -0.002 42.096 42.059 0.065 0.000 1.119 39 L HN 0.704 nan 8.230 nan 0.000 0.464 40 N N 2.197 120.929 118.700 0.054 0.000 2.782 40 N HA -0.190 4.549 4.740 -0.001 0.000 0.251 40 N C -0.630 174.906 175.510 0.043 0.000 1.101 40 N CA 1.133 54.209 53.050 0.042 0.000 0.764 40 N CB -0.869 37.639 38.487 0.036 0.000 1.122 40 N HN 0.770 nan 8.380 nan 0.000 0.561 41 E N -0.735 119.498 120.200 0.055 0.000 2.429 41 E HA 0.719 5.068 4.350 -0.001 0.000 0.276 41 E C -0.724 175.910 176.600 0.056 0.000 0.953 41 E CA -0.731 55.703 56.400 0.057 0.000 0.787 41 E CB 1.749 31.498 29.700 0.081 0.000 1.307 41 E HN 0.214 nan 8.360 nan 0.000 0.458 42 A N 1.831 124.682 122.820 0.052 0.000 2.316 42 A HA 0.554 4.874 4.320 -0.001 0.000 0.284 42 A C -2.364 175.267 177.584 0.078 0.000 1.115 42 A CA -1.291 50.775 52.037 0.049 0.000 0.812 42 A CB -0.092 18.931 19.000 0.039 0.000 1.064 42 A HN 0.242 nan 8.150 nan 0.000 0.489 43 P HA 0.248 nan 4.420 nan 0.000 0.268 43 P C -0.769 176.655 177.300 0.206 0.000 1.205 43 P CA 0.200 63.390 63.100 0.149 0.000 0.771 43 P CB 0.419 32.157 31.700 0.065 0.000 0.858 44 K N 1.751 122.281 120.400 0.217 0.000 2.482 44 K HA 0.539 4.858 4.320 -0.001 0.000 0.257 44 K C -0.994 175.490 176.600 -0.194 0.000 0.969 44 K CA -1.203 55.140 56.287 0.093 0.000 0.842 44 K CB 1.301 33.832 32.500 0.052 0.000 1.359 44 K HN 0.235 nan 8.250 nan 0.000 0.441 45 L N 2.812 123.730 121.223 -0.510 0.000 2.455 45 L HA 0.012 4.351 4.340 -0.001 0.000 0.272 45 L C 0.272 177.005 176.870 -0.229 0.000 1.174 45 L CA -0.300 54.073 54.840 -0.778 0.000 0.869 45 L CB 0.699 42.444 42.059 -0.522 0.000 1.130 45 L HN 0.834 nan 8.230 nan 0.000 0.474 46 L N 6.152 127.323 121.223 -0.087 0.000 2.356 46 L HA 0.380 4.719 4.340 -0.001 0.000 0.193 46 L C -0.223 176.735 176.870 0.146 0.000 1.087 46 L CA 0.936 55.827 54.840 0.085 0.000 0.817 46 L CB 0.354 42.500 42.059 0.145 0.000 1.035 46 L HN 0.648 nan 8.230 nan 0.000 0.482 47 L N -3.483 117.882 121.223 0.238 0.000 2.600 47 L HA 0.599 4.938 4.340 -0.001 0.000 0.257 47 L C -1.173 175.950 176.870 0.423 0.000 1.048 47 L CA -0.887 54.124 54.840 0.286 0.000 0.869 47 L CB 1.537 43.732 42.059 0.227 0.000 1.482 47 L HN -0.147 nan 8.230 nan 0.000 0.408 48 K N -0.525 120.096 120.400 0.369 0.000 2.281 48 K HA 0.572 4.891 4.320 -0.001 0.000 0.242 48 K C 0.329 176.970 176.600 0.069 0.000 0.971 48 K CA -0.187 56.233 56.287 0.221 0.000 0.834 48 K CB 1.957 34.710 32.500 0.421 0.000 1.181 48 K HN 0.776 nan 8.250 nan 0.000 0.435 49 S N 0.309 115.705 115.700 -0.506 0.000 2.562 49 S HA 0.075 4.544 4.470 -0.001 0.000 0.221 49 S C 0.540 174.983 174.600 -0.262 0.000 0.975 49 S CA -0.168 57.733 58.200 -0.498 0.000 0.918 49 S CB -0.466 62.038 63.200 -1.161 0.000 0.772 49 S HN 0.400 nan 8.310 nan 0.000 0.531 50 F N 3.775 123.709 119.950 -0.027 0.000 2.532 50 F HA 0.190 4.716 4.527 -0.001 0.000 0.323 50 F C 2.000 177.833 175.800 0.055 0.000 1.234 50 F CA 0.111 58.135 58.000 0.039 0.000 1.323 50 F CB -0.053 38.977 39.000 0.050 0.000 1.183 50 F HN 0.104 nan 8.300 nan 0.000 0.589 51 T N -1.050 113.680 114.554 0.294 0.000 2.533 51 T HA -0.001 4.349 4.350 -0.001 0.000 0.366 51 T C 0.316 175.105 174.700 0.148 0.000 1.055 51 T CA -0.001 62.200 62.100 0.169 0.000 1.043 51 T CB 0.215 69.160 68.868 0.128 0.000 1.044 51 T HN 0.703 nan 8.240 nan 0.000 0.535 52 D N 0.603 121.067 120.400 0.107 0.000 4.187 52 D HA -0.250 4.389 4.640 -0.001 0.000 0.175 52 D C 0.611 176.948 176.300 0.062 0.000 0.709 52 D CA 1.895 55.943 54.000 0.080 0.000 1.055 52 D CB -1.202 39.633 40.800 0.058 0.000 0.477 52 D HN 0.763 nan 8.370 nan 0.000 0.438 53 N N 1.458 120.184 118.700 0.043 0.000 2.451 53 N HA 0.111 4.851 4.740 -0.001 0.000 0.264 53 N C 0.583 176.090 175.510 -0.005 0.000 1.167 53 N CA 0.997 54.059 53.050 0.020 0.000 0.898 53 N CB -0.109 38.391 38.487 0.022 0.000 1.176 53 N HN 0.653 nan 8.380 nan 0.000 0.507 54 K N -2.475 117.923 120.400 -0.004 0.000 4.963 54 K HA -0.122 4.197 4.320 -0.001 0.000 0.398 54 K C 0.127 176.743 176.600 0.027 0.000 0.890 54 K CA -0.362 55.899 56.287 -0.043 0.000 1.773 54 K CB -0.402 32.026 32.500 -0.121 0.000 0.541 54 K HN -0.033 nan 8.250 nan 0.000 0.417 55 R N 2.244 122.770 120.500 0.043 0.000 3.325 55 R HA 0.115 4.455 4.340 -0.001 0.000 0.269 55 R C -1.875 174.492 176.300 0.113 0.000 1.073 55 R CA 0.576 56.720 56.100 0.075 0.000 1.142 55 R CB -0.029 30.303 30.300 0.052 0.000 1.050 55 R HN 0.359 nan 8.270 nan 0.000 0.513 56 P HA 0.185 nan 4.420 nan 0.000 0.319 56 P C -1.027 176.246 177.300 -0.045 0.000 0.699 56 P CA 0.238 63.368 63.100 0.050 0.000 1.526 56 P CB 1.362 33.130 31.700 0.114 0.000 0.943 57 E N -3.012 117.116 120.200 -0.120 0.000 3.713 57 E HA -0.060 4.289 4.350 -0.001 0.000 0.429 57 E C 0.325 176.914 176.600 -0.020 0.000 0.464 57 E CA 0.160 56.486 56.400 -0.123 0.000 1.452 57 E CB -1.552 28.157 29.700 0.016 0.000 2.226 57 E HN 0.454 nan 8.360 nan 0.000 0.318 58 H N 0.033 119.055 119.070 -0.080 0.000 5.104 58 H HA 0.438 4.993 4.556 -0.001 0.000 0.167 58 H C 0.329 175.601 175.328 -0.095 0.000 1.341 58 H CA -0.693 55.314 56.048 -0.068 0.000 0.513 58 H CB 0.391 30.152 29.762 -0.003 0.000 1.576 58 H HN -0.168 nan 8.280 nan 0.000 0.320 62 F N 3.595 123.571 119.950 0.044 0.000 2.456 62 F HA 0.526 5.052 4.527 -0.001 0.000 0.358 62 F C 1.008 176.778 175.800 -0.050 0.000 1.095 62 F CA 0.145 58.109 58.000 -0.060 0.000 1.216 62 F CB 0.863 39.797 39.000 -0.110 0.000 1.125 62 F HN 0.524 nan 8.300 nan 0.000 0.549 63 H N 1.078 120.128 119.070 -0.034 0.000 2.980 63 H HA 0.893 5.448 4.556 -0.001 0.000 0.367 63 H C -1.873 173.344 175.328 -0.185 0.000 1.206 63 H CA -1.636 54.338 56.048 -0.124 0.000 1.126 63 H CB 1.490 31.169 29.762 -0.138 0.000 1.838 63 H HN 0.671 nan 8.280 nan 0.000 0.552 64 A N 1.528 124.240 122.820 -0.180 0.000 2.459 64 A HA 0.523 4.843 4.320 -0.001 0.000 0.296 64 A C -1.042 176.496 177.584 -0.078 0.000 1.039 64 A CA -0.686 51.130 52.037 -0.368 0.000 0.698 64 A CB 1.578 20.037 19.000 -0.902 0.000 1.261 64 A HN 0.692 nan 8.150 nan 0.000 0.405 65 T N 2.522 117.077 114.554 0.003 0.000 2.779 65 T HA 0.467 4.816 4.350 -0.001 0.000 0.280 65 T C -0.391 174.398 174.700 0.149 0.000 0.987 65 T CA -0.256 61.897 62.100 0.088 0.000 0.966 65 T CB 0.974 69.855 68.868 0.021 0.000 0.933 65 T HN 0.619 nan 8.240 nan 0.000 0.442 66 L N 4.575 125.913 121.223 0.192 0.000 2.313 66 L HA 0.329 4.669 4.340 -0.001 0.000 0.282 66 L C -0.654 176.135 176.870 -0.135 0.000 1.092 66 L CA 0.029 54.957 54.840 0.147 0.000 0.831 66 L CB -0.183 41.850 42.059 -0.044 0.000 1.159 66 L HN 0.653 nan 8.230 nan 0.000 0.442 67 H N 4.297 123.429 119.070 0.104 0.000 2.673 67 H HA 0.305 4.860 4.556 -0.001 0.000 0.293 67 H C 0.495 175.840 175.328 0.028 0.000 1.065 67 H CA -0.388 55.686 56.048 0.044 0.000 1.236 67 H CB 0.960 30.729 29.762 0.013 0.000 1.389 67 H HN 0.601 nan 8.280 nan 0.000 0.481 68 K N 1.243 121.703 120.400 0.100 0.000 2.148 68 K HA -0.136 4.184 4.320 -0.001 0.000 0.204 68 K C 2.039 178.647 176.600 0.014 0.000 1.050 68 K CA 1.310 57.637 56.287 0.067 0.000 0.942 68 K CB 0.206 32.723 32.500 0.028 0.000 0.724 68 K HN 0.545 nan 8.250 nan 0.000 0.446 69 S N 1.004 116.723 115.700 0.032 0.000 2.370 69 S HA -0.153 4.316 4.470 -0.001 0.000 0.226 69 S C 1.985 176.564 174.600 -0.035 0.000 1.033 69 S CA 1.699 59.901 58.200 0.003 0.000 1.011 69 S CB -0.341 62.874 63.200 0.025 0.000 0.852 69 S HN 0.286 nan 8.310 nan 0.000 0.457 70 S N -0.239 115.441 115.700 -0.035 0.000 2.540 70 S HA 0.391 4.861 4.470 -0.001 0.000 0.218 70 S C 0.398 174.896 174.600 -0.169 0.000 0.977 70 S CA 0.124 58.277 58.200 -0.077 0.000 0.918 70 S CB -0.283 62.887 63.200 -0.051 0.000 0.806 70 S HN 0.516 nan 8.310 nan 0.000 0.496 71 S N 1.000 116.548 115.700 -0.252 0.000 3.697 71 S HA -0.120 4.349 4.470 -0.001 0.000 0.388 71 S C -0.103 174.214 174.600 -0.471 0.000 0.941 71 S CA 0.525 58.304 58.200 -0.702 0.000 1.247 71 S CB -2.026 60.523 63.200 -1.086 0.000 0.904 71 S HN 0.697 nan 8.310 nan 0.000 0.518 72 S N 0.759 116.423 115.700 -0.061 0.000 2.503 72 S HA 0.825 5.295 4.470 -0.001 0.000 0.301 72 S C -0.643 174.073 174.600 0.193 0.000 1.087 72 S CA -0.542 57.619 58.200 -0.065 0.000 1.042 72 S CB 1.409 64.435 63.200 -0.290 0.000 1.043 72 S HN 0.455 nan 8.310 nan 0.000 0.489 73 F N 2.672 122.582 119.950 -0.065 0.000 2.706 73 F HA 0.318 4.844 4.527 -0.001 0.000 0.365 73 F C -0.500 175.523 175.800 0.371 0.000 1.469 73 F CA -0.542 57.535 58.000 0.128 0.000 1.110 73 F CB -0.017 39.073 39.000 0.149 0.000 1.893 73 F HN 0.696 nan 8.300 nan 0.000 0.573 74 H N 1.623 120.814 119.070 0.202 0.000 2.683 74 H HA 0.366 4.922 4.556 -0.001 0.000 0.339 74 H C -0.382 174.798 175.328 -0.248 0.000 1.081 74 H CA -0.749 55.360 56.048 0.103 0.000 1.432 74 H CB 1.438 31.229 29.762 0.048 0.000 1.462 74 H HN 0.313 nan 8.280 nan 0.000 0.557 75 L N 3.038 124.012 121.223 -0.415 0.000 2.290 75 L HA 0.176 4.516 4.340 -0.001 0.000 0.284 75 L C -0.522 176.029 176.870 -0.533 0.000 1.078 75 L CA 0.273 54.553 54.840 -0.933 0.000 0.815 75 L CB 0.660 41.614 42.059 -1.842 0.000 1.162 75 L HN 0.676 nan 8.230 nan 0.000 0.435 76 Q N 3.529 123.014 119.800 -0.525 0.000 2.433 76 Q HA 0.688 5.027 4.340 -0.001 0.000 0.279 76 Q C -1.407 174.345 176.000 -0.413 0.000 1.105 76 Q CA -1.137 54.373 55.803 -0.488 0.000 0.815 76 Q CB 2.681 31.012 28.738 -0.679 0.000 1.403 76 Q HN 0.454 nan 8.270 nan 0.000 0.435 77 K N -0.614 119.623 120.400 -0.273 0.000 2.569 77 K HA 0.294 4.614 4.320 -0.001 0.000 0.259 77 K C -0.640 175.882 176.600 -0.129 0.000 0.932 77 K CA -0.180 55.957 56.287 -0.251 0.000 0.833 77 K CB 1.372 33.498 32.500 -0.623 0.000 1.340 77 K HN 0.470 nan 8.250 nan 0.000 0.429 78 S N 0.806 116.471 115.700 -0.058 0.000 2.356 78 S HA -0.032 4.437 4.470 -0.001 0.000 0.223 78 S C 0.285 174.844 174.600 -0.070 0.000 1.032 78 S CA 1.218 59.395 58.200 -0.038 0.000 1.005 78 S CB -0.135 63.051 63.200 -0.023 0.000 0.867 78 S HN 0.557 nan 8.310 nan 0.000 0.449 79 S N 0.245 115.883 115.700 -0.103 0.000 2.779 79 S HA 0.672 5.142 4.470 -0.001 0.000 0.293 79 S C -0.569 173.961 174.600 -0.118 0.000 1.150 79 S CA -0.778 57.368 58.200 -0.089 0.000 1.057 79 S CB 1.019 64.181 63.200 -0.064 0.000 1.021 79 S HN 0.420 nan 8.310 nan 0.000 0.485 80 A N 4.351 127.112 122.820 -0.098 0.000 2.462 80 A HA 0.523 4.843 4.320 -0.001 0.000 0.243 80 A C 0.166 177.723 177.584 -0.045 0.000 1.076 80 A CA -0.039 51.947 52.037 -0.085 0.000 0.773 80 A CB 0.265 19.236 19.000 -0.048 0.000 1.010 80 A HN 0.856 nan 8.150 nan 0.000 0.493 81 Q N 1.029 120.817 119.800 -0.020 0.000 2.348 81 Q HA 0.452 4.792 4.340 -0.001 0.000 0.271 81 Q C 0.356 176.387 176.000 0.052 0.000 1.067 81 Q CA -0.786 55.025 55.803 0.013 0.000 0.839 81 Q CB 1.738 30.487 28.738 0.018 0.000 1.354 81 Q HN 0.700 nan 8.270 nan 0.000 0.447 82 L N 0.448 121.699 121.223 0.047 0.000 2.265 82 L HA -0.183 4.156 4.340 -0.001 0.000 0.215 82 L C 2.149 179.076 176.870 0.095 0.000 1.117 82 L CA 1.309 56.184 54.840 0.058 0.000 0.782 82 L CB -0.306 41.775 42.059 0.036 0.000 0.914 82 L HN 0.688 nan 8.230 nan 0.000 0.441 83 S N -1.842 113.925 115.700 0.111 0.000 2.453 83 S HA -0.109 4.360 4.470 -0.001 0.000 0.231 83 S C 1.342 176.111 174.600 0.281 0.000 1.005 83 S CA 0.657 58.955 58.200 0.164 0.000 0.949 83 S CB -0.261 63.015 63.200 0.126 0.000 0.774 83 S HN 0.349 nan 8.310 nan 0.000 0.510 84 D N 2.067 122.622 120.400 0.257 0.000 2.378 84 D HA 0.112 4.751 4.640 -0.001 0.000 0.227 84 D C -0.100 176.376 176.300 0.293 0.000 1.012 84 D CA 0.318 54.540 54.000 0.370 0.000 0.905 84 D CB -0.228 40.788 40.800 0.360 0.000 0.895 84 D HN 0.306 nan 8.370 nan 0.000 0.532 85 S N 0.688 116.497 115.700 0.182 0.000 2.457 85 S HA 0.448 4.917 4.470 -0.001 0.000 0.294 85 S C 0.237 174.821 174.600 -0.026 0.000 1.201 85 S CA -0.302 57.964 58.200 0.110 0.000 1.112 85 S CB 0.474 63.728 63.200 0.090 0.000 1.018 85 S HN 0.307 nan 8.310 nan 0.000 0.511 86 A N 2.986 125.759 122.820 -0.078 0.000 2.564 86 A HA 0.708 5.027 4.320 -0.001 0.000 0.291 86 A C -1.552 175.851 177.584 -0.301 0.000 1.102 86 A CA -0.823 50.978 52.037 -0.394 0.000 0.660 86 A CB 0.647 19.016 19.000 -1.051 0.000 1.283 86 A HN 0.577 nan 8.150 nan 0.000 0.430 87 L N 0.433 121.427 121.223 -0.382 0.000 2.312 87 L HA 0.706 5.045 4.340 -0.001 0.000 0.281 87 L C -1.579 175.010 176.870 -0.469 0.000 1.070 87 L CA 0.012 54.675 54.840 -0.296 0.000 0.805 87 L CB 0.404 42.312 42.059 -0.252 0.000 1.174 87 L HN 0.526 nan 8.230 nan 0.000 0.434 88 Y N 4.583 124.803 120.300 -0.133 0.000 2.331 88 Y HA 0.457 5.006 4.550 -0.001 0.000 0.334 88 Y C -1.046 174.928 175.900 0.124 0.000 0.960 88 Y CA -0.287 57.862 58.100 0.083 0.000 1.130 88 Y CB 1.306 39.847 38.460 0.135 0.000 1.164 88 Y HN 0.447 nan 8.280 nan 0.000 0.458 89 Y N 1.905 122.474 120.300 0.449 0.000 2.341 89 Y HA 0.440 4.989 4.550 -0.001 0.000 0.337 89 Y C 0.055 176.011 175.900 0.093 0.000 1.014 89 Y CA -0.713 57.566 58.100 0.298 0.000 1.111 89 Y CB 1.363 40.020 38.460 0.327 0.000 1.194 89 Y HN 0.606 nan 8.280 nan 0.000 0.462 90 c N 3.772 122.263 118.600 -0.182 0.000 2.350 90 c HA 0.902 5.471 4.570 -0.001 0.000 0.348 90 c C -0.109 173.891 174.090 -0.151 0.000 1.260 90 c CA -0.333 55.609 56.329 -0.646 0.000 1.966 90 c CB -1.144 40.792 42.510 -0.956 0.000 2.380 90 c HN 0.867 nan 8.230 nan 0.000 0.535 91 A N 5.545 128.270 122.820 -0.157 0.000 2.393 91 A HA 0.717 5.036 4.320 -0.001 0.000 0.306 91 A C -1.296 176.213 177.584 -0.125 0.000 1.050 91 A CA -0.510 51.388 52.037 -0.232 0.000 0.724 91 A CB 1.150 19.820 19.000 -0.550 0.000 1.248 91 A HN 0.984 nan 8.150 nan 0.000 0.424 92 L N 2.716 123.855 121.223 -0.141 0.000 2.296 92 L HA 0.756 5.095 4.340 -0.001 0.000 0.286 92 L C -0.827 176.072 176.870 0.048 0.000 1.023 92 L CA -0.406 54.377 54.840 -0.095 0.000 0.812 92 L CB 0.714 42.689 42.059 -0.140 0.000 1.223 92 L HN 0.671 nan 8.230 nan 0.000 0.421 97 A N 0.594 123.197 122.820 -0.362 0.000 2.699 97 A HA 0.334 4.653 4.320 -0.001 0.000 0.242 97 A C 1.153 178.653 177.584 -0.141 0.000 1.142 97 A CA 0.395 52.232 52.037 -0.333 0.000 1.008 97 A CB 0.515 19.209 19.000 -0.511 0.000 1.232 97 A HN 0.505 nan 8.150 nan 0.000 0.574 98 S N -0.085 115.571 115.700 -0.073 0.000 2.348 98 S HA -0.073 4.397 4.470 -0.001 0.000 0.219 98 S C 1.958 176.451 174.600 -0.179 0.000 1.033 98 S CA 1.856 59.982 58.200 -0.122 0.000 0.974 98 S CB -0.010 63.077 63.200 -0.187 0.000 0.868 98 S HN 0.700 nan 8.310 nan 0.000 0.459 99 S N 0.461 116.087 115.700 -0.124 0.000 2.540 99 S HA 0.266 4.735 4.470 -0.001 0.000 0.222 99 S C 0.264 174.860 174.600 -0.006 0.000 1.008 99 S CA 0.017 58.173 58.200 -0.073 0.000 0.939 99 S CB 0.065 63.278 63.200 0.022 0.000 0.865 99 S HN 0.485 nan 8.310 nan 0.000 0.499 100 S N -0.057 115.639 115.700 -0.007 0.000 2.588 100 S HA 0.617 5.087 4.470 -0.001 0.000 0.275 100 S C -0.815 173.797 174.600 0.020 0.000 1.130 100 S CA -0.781 57.436 58.200 0.029 0.000 0.855 100 S CB 0.451 63.678 63.200 0.045 0.000 1.116 100 S HN 0.261 nan 8.310 nan 0.000 0.472 101 F N 2.694 122.606 119.950 -0.062 0.000 2.612 101 F HA 0.131 4.657 4.527 -0.001 0.000 0.389 101 F C 0.977 176.712 175.800 -0.110 0.000 1.055 101 F CA 0.547 58.508 58.000 -0.065 0.000 1.232 101 F CB 0.197 39.174 39.000 -0.038 0.000 1.044 101 F HN 0.694 nan 8.300 nan 0.000 0.560 102 S N 6.305 121.918 115.700 -0.145 0.000 2.784 102 S HA 0.013 4.483 4.470 -0.001 0.000 0.322 102 S C -0.296 174.322 174.600 0.030 0.000 1.234 102 S CA 0.109 58.197 58.200 -0.186 0.000 1.064 102 S CB -0.285 62.881 63.200 -0.057 0.000 0.787 102 S HN 0.580 nan 8.310 nan 0.000 0.506 103 K N 2.327 122.625 120.400 -0.170 0.000 2.546 103 K HA 0.485 4.805 4.320 -0.001 0.000 0.264 103 K C -1.556 175.040 176.600 -0.006 0.000 0.937 103 K CA -0.949 55.339 56.287 0.001 0.000 0.833 103 K CB 0.975 33.484 32.500 0.015 0.000 1.378 103 K HN 0.344 nan 8.250 nan 0.000 0.432 104 L N 2.216 123.468 121.223 0.049 0.000 2.305 104 L HA 0.340 4.679 4.340 -0.001 0.000 0.281 104 L C -0.587 176.143 176.870 -0.234 0.000 1.085 104 L CA -1.082 53.671 54.840 -0.146 0.000 0.813 104 L CB 1.660 43.419 42.059 -0.498 0.000 1.157 104 L HN 0.400 nan 8.230 nan 0.000 0.436 105 V N 4.310 124.080 119.914 -0.240 0.000 2.294 105 V HA 0.284 4.403 4.120 -0.001 0.000 0.272 105 V C -0.071 175.902 176.094 -0.202 0.000 1.027 105 V CA -0.456 61.761 62.300 -0.138 0.000 0.823 105 V CB 0.504 32.293 31.823 -0.057 0.000 1.030 105 V HN 0.364 nan 8.190 nan 0.000 0.457 106 F N 2.492 122.411 119.950 -0.052 0.000 2.382 106 F HA 0.623 5.149 4.527 -0.001 0.000 0.331 106 F C 1.332 177.154 175.800 0.037 0.000 1.121 106 F CA 0.375 58.349 58.000 -0.044 0.000 1.183 106 F CB 0.842 39.736 39.000 -0.177 0.000 1.207 106 F HN 0.538 nan 8.300 nan 0.000 0.555 107 G N 0.546 109.519 108.800 0.288 0.000 2.543 107 G HA2 0.146 4.105 3.960 -0.001 0.000 0.290 107 G HA3 0.146 4.105 3.960 -0.001 0.000 0.290 107 G C 0.414 175.485 174.900 0.284 0.000 1.310 107 G CA -0.419 44.810 45.100 0.214 0.000 1.025 107 G HN 0.523 nan 8.290 nan 0.000 0.502 108 Q N -0.391 119.517 119.800 0.181 0.000 2.226 108 Q HA 0.096 4.435 4.340 -0.001 0.000 0.204 108 Q C 1.367 177.427 176.000 0.100 0.000 0.975 108 Q CA 1.152 57.046 55.803 0.152 0.000 0.866 108 Q CB -0.445 28.348 28.738 0.091 0.000 0.915 108 Q HN 1.206 nan 8.270 nan 0.000 0.440 109 G N 0.283 109.102 108.800 0.031 0.000 2.719 109 G HA2 -0.150 3.809 3.960 -0.001 0.000 0.686 109 G HA3 -0.150 3.809 3.960 -0.001 0.000 0.686 109 G C -0.726 174.128 174.900 -0.076 0.000 1.201 109 G CA -0.264 44.688 45.100 -0.246 0.000 0.768 109 G HN 0.070 nan 8.290 nan 0.000 0.629 110 T N 1.781 116.333 114.554 -0.003 0.000 2.809 110 T HA 0.624 4.973 4.350 -0.001 0.000 0.284 110 T C 0.368 175.111 174.700 0.073 0.000 0.992 110 T CA -0.242 61.898 62.100 0.067 0.000 0.957 110 T CB 1.583 70.535 68.868 0.140 0.000 0.942 110 T HN 0.819 nan 8.240 nan 0.000 0.439 111 S N 2.987 118.708 115.700 0.035 0.000 2.481 111 S HA 0.353 4.822 4.470 -0.001 0.000 0.276 111 S C -0.150 174.500 174.600 0.083 0.000 1.247 111 S CA -0.656 57.570 58.200 0.043 0.000 1.053 111 S CB 0.126 63.336 63.200 0.017 0.000 0.925 111 S HN 0.532 nan 8.310 nan 0.000 0.491 112 L N 3.988 125.293 121.223 0.138 0.000 2.282 112 L HA 0.597 4.936 4.340 -0.001 0.000 0.288 112 L C -0.108 176.820 176.870 0.096 0.000 1.033 112 L CA 0.168 55.082 54.840 0.124 0.000 0.807 112 L CB 1.701 43.867 42.059 0.179 0.000 1.209 112 L HN 0.532 nan 8.230 nan 0.000 0.423 113 S N 4.495 120.235 115.700 0.066 0.000 2.667 113 S HA 0.552 5.021 4.470 -0.001 0.000 0.304 113 S C -0.900 173.730 174.600 0.049 0.000 1.135 113 S CA -0.595 57.639 58.200 0.057 0.000 1.125 113 S CB 0.465 63.694 63.200 0.048 0.000 0.996 113 S HN 0.429 nan 8.310 nan 0.000 0.474 114 V N 6.247 126.195 119.914 0.057 0.000 2.432 114 V HA 0.387 4.506 4.120 -0.001 0.000 0.271 114 V C 0.427 176.540 176.094 0.031 0.000 1.046 114 V CA -0.498 61.827 62.300 0.042 0.000 0.945 114 V CB 0.944 32.798 31.823 0.052 0.000 0.992 114 V HN 0.714 nan 8.190 nan 0.000 0.471 115 V N 4.399 124.324 119.914 0.019 0.000 2.630 115 V HA 0.735 4.855 4.120 -0.001 0.000 0.305 115 V C -2.421 173.671 176.094 -0.003 0.000 1.046 115 V CA -2.593 59.712 62.300 0.009 0.000 0.934 115 V CB 1.748 33.579 31.823 0.013 0.000 1.003 115 V HN 0.679 nan 8.190 nan 0.000 0.451 116 P HA 0.181 nan 4.420 nan 0.000 0.275 116 P C -0.758 176.525 177.300 -0.028 0.000 1.228 116 P CA -0.225 62.860 63.100 -0.025 0.000 0.786 116 P CB 0.629 32.304 31.700 -0.041 0.000 0.927 117 N N 3.212 121.898 118.700 -0.023 0.000 2.508 117 N HA 0.089 4.829 4.740 -0.001 0.000 0.253 117 N C -0.278 175.214 175.510 -0.028 0.000 1.145 117 N CA -0.233 52.804 53.050 -0.021 0.000 0.973 117 N CB -0.596 37.882 38.487 -0.015 0.000 1.305 117 N HN 0.197 nan 8.380 nan 0.000 0.506 118 I N 3.411 123.959 120.570 -0.037 0.000 2.483 118 I HA -0.030 4.139 4.170 -0.001 0.000 0.291 118 I C 1.530 177.630 176.117 -0.029 0.000 1.112 118 I CA 0.404 61.676 61.300 -0.047 0.000 1.350 118 I CB 0.280 38.235 38.000 -0.075 0.000 1.419 118 I HN 0.486 nan 8.210 nan 0.000 0.523 119 Q N 4.381 124.166 119.800 -0.026 0.000 2.137 119 Q HA 0.019 4.358 4.340 -0.001 0.000 0.198 119 Q C 0.024 176.017 176.000 -0.012 0.000 0.960 119 Q CA 0.975 56.769 55.803 -0.016 0.000 0.847 119 Q CB 0.269 28.998 28.738 -0.015 0.000 0.915 119 Q HN 0.605 nan 8.270 nan 0.000 0.448 120 N N 1.451 120.141 118.700 -0.016 0.000 2.918 120 N HA 0.263 5.003 4.740 -0.001 0.000 0.270 120 N C -2.722 172.781 175.510 -0.011 0.000 1.536 120 N CA -0.995 52.049 53.050 -0.010 0.000 0.877 120 N CB 1.204 39.686 38.487 -0.008 0.000 1.190 120 N HN 0.061 nan 8.380 nan 0.000 0.492 121 P HA 0.188 nan 4.420 nan 0.000 0.276 121 P C -0.371 176.937 177.300 0.012 0.000 1.235 121 P CA 0.136 63.232 63.100 -0.007 0.000 0.772 121 P CB 0.915 32.622 31.700 0.011 0.000 0.871 122 E N 3.685 123.891 120.200 0.010 0.000 3.568 122 E HA 0.181 4.530 4.350 -0.001 0.000 0.213 122 E C -2.262 174.369 176.600 0.052 0.000 1.197 122 E CA -1.725 54.695 56.400 0.033 0.000 1.126 122 E CB 0.527 30.247 29.700 0.034 0.000 1.285 122 E HN 0.440 nan 8.360 nan 0.000 0.418 123 P HA 0.129 nan 4.420 nan 0.000 0.267 123 P C -0.780 176.607 177.300 0.146 0.000 1.205 123 P CA 0.086 63.279 63.100 0.155 0.000 0.765 123 P CB 1.284 33.144 31.700 0.267 0.000 0.828 124 A N 3.184 126.073 122.820 0.115 0.000 2.549 124 A HA 0.585 4.904 4.320 -0.001 0.000 0.297 124 A C -1.138 176.316 177.584 -0.218 0.000 1.061 124 A CA -0.610 51.347 52.037 -0.134 0.000 0.690 124 A CB 1.567 20.364 19.000 -0.339 0.000 1.287 124 A HN 0.266 nan 8.150 nan 0.000 0.402 125 V N 1.815 121.527 119.914 -0.337 0.000 2.459 125 V HA 0.538 4.657 4.120 -0.001 0.000 0.295 125 V C -1.104 174.776 176.094 -0.357 0.000 1.029 125 V CA -0.288 61.879 62.300 -0.221 0.000 0.874 125 V CB 0.781 32.563 31.823 -0.068 0.000 0.985 125 V HN 0.771 nan 8.190 nan 0.000 0.438 126 Y N 2.138 122.528 120.300 0.150 0.000 2.446 126 Y HA 0.526 5.075 4.550 -0.001 0.000 0.345 126 Y C 0.170 176.155 175.900 0.143 0.000 0.984 126 Y CA -0.675 57.498 58.100 0.123 0.000 1.058 126 Y CB 1.977 40.499 38.460 0.102 0.000 1.220 126 Y HN 0.525 nan 8.280 nan 0.000 0.455 127 Q N 3.553 123.521 119.800 0.280 0.000 2.257 127 Q HA 0.620 4.959 4.340 -0.001 0.000 0.255 127 Q C -1.609 174.498 176.000 0.178 0.000 0.920 127 Q CA -0.481 55.445 55.803 0.205 0.000 0.927 127 Q CB 0.922 29.746 28.738 0.144 0.000 1.229 127 Q HN 0.669 nan 8.270 nan 0.000 0.433 128 L N 2.484 123.804 121.223 0.162 0.000 2.341 128 L HA 0.650 4.990 4.340 -0.001 0.000 0.267 128 L C -0.458 176.471 176.870 0.098 0.000 1.009 128 L CA -1.042 53.869 54.840 0.118 0.000 0.819 128 L CB 2.067 44.197 42.059 0.118 0.000 1.323 128 L HN 0.583 nan 8.230 nan 0.000 0.425 133 P HA -0.067 nan 4.420 nan 0.000 0.226 133 P C 1.025 178.329 177.300 0.006 0.000 1.153 133 P CA 0.323 63.429 63.100 0.010 0.000 0.777 133 P CB 0.387 32.092 31.700 0.008 0.000 0.794 134 R N -0.354 120.147 120.500 0.002 0.000 2.275 134 R HA 0.215 4.554 4.340 -0.001 0.000 0.199 134 R C 0.848 177.148 176.300 0.000 0.000 0.989 134 R CA 0.421 56.521 56.100 -0.001 0.000 1.016 134 R CB -0.307 29.990 30.300 -0.006 0.000 0.918 134 R HN 0.210 nan 8.270 nan 0.000 0.473 135 S N -0.186 115.516 115.700 0.003 0.000 2.638 135 S HA 0.256 4.725 4.470 -0.001 0.000 0.302 135 S C 0.628 175.236 174.600 0.013 0.000 1.096 135 S CA -0.697 57.507 58.200 0.006 0.000 0.953 135 S CB 2.678 65.881 63.200 0.004 0.000 1.107 135 S HN -0.078 nan 8.310 nan 0.000 0.503 136 Q N 1.036 120.845 119.800 0.015 0.000 1.961 136 Q HA 0.062 4.401 4.340 -0.001 0.000 0.197 136 Q C -0.012 176.003 176.000 0.026 0.000 0.977 136 Q CA 1.670 57.484 55.803 0.019 0.000 0.830 136 Q CB 0.094 28.843 28.738 0.017 0.000 0.896 136 Q HN 0.606 nan 8.270 nan 0.000 0.437 137 D N -0.155 120.264 120.400 0.031 0.000 2.643 137 D HA 0.117 4.756 4.640 -0.001 0.000 0.244 137 D C -0.914 175.417 176.300 0.051 0.000 1.257 137 D CA 0.058 54.082 54.000 0.041 0.000 0.831 137 D CB 0.412 41.237 40.800 0.041 0.000 1.043 137 D HN 0.005 nan 8.370 nan 0.000 0.488 138 S N 1.031 116.758 115.700 0.045 0.000 2.416 138 S HA 0.350 4.820 4.470 -0.001 0.000 0.287 138 S C 0.148 174.788 174.600 0.067 0.000 1.139 138 S CA -0.280 57.951 58.200 0.052 0.000 1.058 138 S CB 0.062 63.279 63.200 0.028 0.000 0.967 138 S HN 0.250 nan 8.310 nan 0.000 0.495 139 T N 3.166 117.779 114.554 0.098 0.000 2.901 139 T HA 0.756 5.105 4.350 -0.001 0.000 0.293 139 T C -0.717 174.086 174.700 0.171 0.000 1.084 139 T CA -0.911 61.260 62.100 0.119 0.000 1.008 139 T CB 1.514 70.451 68.868 0.115 0.000 1.170 139 T HN 0.616 nan 8.240 nan 0.000 0.509 140 L N 0.048 121.385 121.223 0.190 0.000 2.434 140 L HA 0.782 5.122 4.340 -0.001 0.000 0.260 140 L C -1.504 175.534 176.870 0.280 0.000 0.983 140 L CA -0.706 54.291 54.840 0.262 0.000 0.820 140 L CB 1.852 44.053 42.059 0.236 0.000 1.361 140 L HN 0.996 nan 8.230 nan 0.000 0.410 141 c N 3.618 122.429 118.600 0.351 0.000 2.355 141 c HA 0.712 5.281 4.570 -0.001 0.000 0.332 141 c C -0.337 174.072 174.090 0.532 0.000 1.255 141 c CA -0.662 55.919 56.329 0.419 0.000 1.792 141 c CB 0.847 43.607 42.510 0.417 0.000 2.300 141 c HN 0.618 nan 8.230 nan 0.000 0.515 142 L N 4.079 125.569 121.223 0.446 0.000 2.343 142 L HA 0.660 4.999 4.340 -0.001 0.000 0.278 142 L C -1.109 175.865 176.870 0.173 0.000 0.996 142 L CA -0.163 54.880 54.840 0.339 0.000 0.831 142 L CB 0.656 42.905 42.059 0.317 0.000 1.232 142 L HN 0.606 nan 8.230 nan 0.000 0.413 143 F N 4.597 124.294 119.950 -0.422 0.000 2.404 143 F HA 0.755 5.281 4.527 -0.001 0.000 0.354 143 F C -0.096 175.717 175.800 0.022 0.000 1.122 143 F CA -0.231 57.426 58.000 -0.573 0.000 1.080 143 F CB 1.282 39.329 39.000 -1.589 0.000 1.131 143 F HN 0.631 nan 8.300 nan 0.000 0.471 144 T N 3.826 118.368 114.554 -0.019 0.000 2.843 144 T HA 0.319 4.668 4.350 -0.001 0.000 0.302 144 T C -0.746 173.829 174.700 -0.209 0.000 1.232 144 T CA -0.360 61.668 62.100 -0.119 0.000 1.009 144 T CB 1.056 69.949 68.868 0.042 0.000 1.254 144 T HN 0.616 nan 8.240 nan 0.000 0.504 145 D N 0.483 120.657 120.400 -0.376 0.000 3.012 145 D HA -0.141 4.499 4.640 -0.001 0.000 0.222 145 D C -0.062 176.089 176.300 -0.249 0.000 1.167 145 D CA 1.233 55.071 54.000 -0.270 0.000 0.854 145 D CB -1.606 39.150 40.800 -0.074 0.000 1.107 145 D HN 0.490 nan 8.370 nan 0.000 0.421 146 F N -0.150 119.598 119.950 -0.337 0.000 2.368 146 F HA 0.592 5.119 4.527 -0.001 0.000 0.315 146 F C 0.960 176.661 175.800 -0.166 0.000 1.145 146 F CA -1.136 56.695 58.000 -0.281 0.000 1.095 146 F CB 0.504 39.202 39.000 -0.502 0.000 1.286 146 F HN -0.372 nan 8.300 nan 0.000 0.530 147 D N 0.078 120.556 120.400 0.130 0.000 2.368 147 D HA 0.104 4.744 4.640 -0.001 0.000 0.240 147 D C 0.821 177.195 176.300 0.123 0.000 1.169 147 D CA 0.058 54.099 54.000 0.069 0.000 0.906 147 D CB 1.466 42.310 40.800 0.074 0.000 1.187 147 D HN 0.639 nan 8.370 nan 0.000 0.435 148 S N 0.467 116.195 115.700 0.046 0.000 2.522 148 S HA -0.077 4.393 4.470 -0.001 0.000 0.227 148 S C 1.528 176.179 174.600 0.085 0.000 0.986 148 S CA 0.272 58.508 58.200 0.059 0.000 0.929 148 S CB 0.189 63.395 63.200 0.010 0.000 0.769 148 S HN 0.394 nan 8.310 nan 0.000 0.529 149 Q N 0.725 120.573 119.800 0.080 0.000 2.269 149 Q HA 0.146 4.486 4.340 -0.001 0.000 0.201 149 Q C 0.874 176.918 176.000 0.073 0.000 0.946 149 Q CA 0.241 56.083 55.803 0.063 0.000 0.877 149 Q CB -0.429 28.335 28.738 0.045 0.000 0.963 149 Q HN 0.703 nan 8.270 nan 0.000 0.472 150 I N -0.599 120.032 120.570 0.102 0.000 2.720 150 I HA 0.150 4.320 4.170 -0.001 0.000 0.287 150 I C -0.165 175.987 176.117 0.058 0.000 1.090 150 I CA -0.453 60.893 61.300 0.076 0.000 1.384 150 I CB 0.505 38.554 38.000 0.083 0.000 1.420 150 I HN -0.219 nan 8.210 nan 0.000 0.575 151 N N 4.193 122.909 118.700 0.028 0.000 2.422 151 N HA 0.315 5.054 4.740 -0.001 0.000 0.266 151 N C -0.969 174.542 175.510 0.002 0.000 1.007 151 N CA -0.485 52.577 53.050 0.019 0.000 0.941 151 N CB 1.977 40.472 38.487 0.013 0.000 1.115 151 N HN 0.484 nan 8.380 nan 0.000 0.492 152 V N 4.247 124.168 119.914 0.012 0.000 2.488 152 V HA 0.196 4.316 4.120 -0.001 0.000 0.277 152 V C -1.733 174.376 176.094 0.025 0.000 1.046 152 V CA -1.245 61.077 62.300 0.037 0.000 0.986 152 V CB 0.656 32.528 31.823 0.081 0.000 0.989 152 V HN 0.510 nan 8.190 nan 0.000 0.475 153 P HA 0.203 nan 4.420 nan 0.000 0.269 153 P C -0.473 176.771 177.300 -0.094 0.000 1.209 153 P CA -0.252 62.819 63.100 -0.048 0.000 0.776 153 P CB 0.485 32.140 31.700 -0.075 0.000 0.876 154 K N 0.718 121.048 120.400 -0.116 0.000 2.098 154 K HA 0.300 4.620 4.320 -0.001 0.000 0.258 154 K C 0.311 176.786 176.600 -0.210 0.000 0.973 154 K CA -0.498 55.686 56.287 -0.173 0.000 0.898 154 K CB 0.819 33.244 32.500 -0.124 0.000 1.057 154 K HN 0.330 nan 8.250 nan 0.000 0.447 155 T N 1.624 116.002 114.554 -0.293 0.000 2.928 155 T HA 0.037 4.386 4.350 -0.001 0.000 0.305 155 T C 1.239 175.833 174.700 -0.177 0.000 1.035 155 T CA 0.147 62.081 62.100 -0.277 0.000 1.145 155 T CB 0.173 68.840 68.868 -0.335 0.000 0.963 155 T HN 0.330 nan 8.240 nan 0.000 0.545 156 M N 2.616 122.119 119.600 -0.161 0.000 2.571 156 M HA 0.206 4.685 4.480 -0.001 0.000 0.259 156 M C 0.747 176.981 176.300 -0.110 0.000 1.205 156 M CA 0.551 55.783 55.300 -0.115 0.000 1.138 156 M CB 0.023 32.565 32.600 -0.097 0.000 1.329 156 M HN 0.748 nan 8.290 nan 0.000 0.503 157 E N 0.805 120.918 120.200 -0.146 0.000 2.227 157 E HA 0.451 4.801 4.350 -0.001 0.000 0.268 157 E C -0.558 175.962 176.600 -0.134 0.000 0.907 157 E CA -0.755 55.561 56.400 -0.140 0.000 0.786 157 E CB 1.431 31.022 29.700 -0.182 0.000 1.191 157 E HN 0.027 nan 8.360 nan 0.000 0.411 158 S N 0.903 116.546 115.700 -0.096 0.000 2.549 158 S HA 0.499 4.968 4.470 -0.001 0.000 0.279 158 S C 1.094 175.643 174.600 -0.085 0.000 1.321 158 S CA 0.165 58.324 58.200 -0.068 0.000 1.054 158 S CB 0.787 63.962 63.200 -0.042 0.000 0.899 158 S HN 1.189 nan 8.310 nan 0.000 0.497 159 G N 2.464 111.228 108.800 -0.059 0.000 2.399 159 G HA2 -0.224 3.736 3.960 -0.001 0.000 0.216 159 G HA3 -0.224 3.736 3.960 -0.001 0.000 0.216 159 G C 0.208 175.051 174.900 -0.094 0.000 1.096 159 G CA -0.018 45.050 45.100 -0.052 0.000 0.650 159 G HN 1.052 nan 8.290 nan 0.000 0.512 160 T N 1.383 115.816 114.554 -0.201 0.000 2.889 160 T HA 0.595 4.945 4.350 -0.001 0.000 0.291 160 T C -0.890 173.637 174.700 -0.289 0.000 0.995 160 T CA 0.196 62.107 62.100 -0.315 0.000 1.092 160 T CB 1.966 70.541 68.868 -0.488 0.000 0.954 160 T HN 0.574 nan 8.240 nan 0.000 0.506 161 F N 2.578 122.109 119.950 -0.698 0.000 2.565 161 F HA 0.688 5.214 4.527 -0.001 0.000 0.313 161 F C -1.468 173.868 175.800 -0.773 0.000 1.091 161 F CA -1.332 56.190 58.000 -0.796 0.000 0.915 161 F CB 1.179 39.511 39.000 -1.114 0.000 1.208 161 F HN 0.424 nan 8.300 nan 0.000 0.453 162 I N 3.903 123.729 120.570 -1.239 0.000 2.465 162 I HA 0.378 4.547 4.170 -0.001 0.000 0.291 162 I C -0.270 175.370 176.117 -0.795 0.000 1.014 162 I CA -0.854 60.004 61.300 -0.736 0.000 1.093 162 I CB 2.308 40.034 38.000 -0.456 0.000 1.267 162 I HN 0.662 nan 8.210 nan 0.000 0.431 163 T N 0.164 114.632 114.554 -0.143 0.000 2.899 163 T HA 0.312 4.661 4.350 -0.001 0.000 0.284 163 T C -0.115 174.643 174.700 0.096 0.000 1.004 163 T CA -0.906 61.264 62.100 0.116 0.000 1.043 163 T CB 1.050 70.136 68.868 0.364 0.000 1.013 163 T HN 0.355 nan 8.240 nan 0.000 0.518 164 D N 1.254 121.724 120.400 0.117 0.000 2.368 164 D HA 0.173 4.812 4.640 -0.001 0.000 0.240 164 D C 0.440 176.838 176.300 0.163 0.000 1.169 164 D CA -0.249 53.820 54.000 0.116 0.000 0.906 164 D CB 0.627 41.489 40.800 0.103 0.000 1.187 164 D HN 0.744 nan 8.370 nan 0.000 0.435 165 K N -0.892 119.612 120.400 0.172 0.000 2.401 165 K HA 0.302 4.621 4.320 -0.001 0.000 0.278 165 K C -0.044 176.635 176.600 0.132 0.000 1.018 165 K CA -0.398 56.014 56.287 0.208 0.000 0.981 165 K CB 0.245 32.917 32.500 0.287 0.000 0.933 165 K HN 0.376 nan 8.250 nan 0.000 0.477 166 T N -1.148 113.466 114.554 0.099 0.000 2.907 166 T HA 0.436 4.785 4.350 -0.001 0.000 0.292 166 T C -0.396 174.299 174.700 -0.008 0.000 1.043 166 T CA -1.093 61.040 62.100 0.055 0.000 1.003 166 T CB 1.464 70.375 68.868 0.072 0.000 1.084 166 T HN 0.312 nan 8.240 nan 0.000 0.483 167 V N 3.327 123.234 119.914 -0.012 0.000 2.439 167 V HA 0.454 4.574 4.120 -0.001 0.000 0.282 167 V C -0.231 175.843 176.094 -0.034 0.000 1.039 167 V CA -0.978 61.293 62.300 -0.047 0.000 0.913 167 V CB 1.257 33.060 31.823 -0.033 0.000 0.983 167 V HN 0.802 nan 8.190 nan 0.000 0.460 168 L N 4.425 125.613 121.223 -0.058 0.000 2.296 168 L HA 0.607 4.946 4.340 -0.001 0.000 0.286 168 L C -0.799 176.047 176.870 -0.040 0.000 1.023 168 L CA 0.008 54.824 54.840 -0.040 0.000 0.812 168 L CB 1.521 43.551 42.059 -0.048 0.000 1.223 168 L HN 0.699 nan 8.230 nan 0.000 0.421 169 D N 5.810 126.196 120.400 -0.023 0.000 2.477 169 D HA 0.248 4.888 4.640 -0.001 0.000 0.239 169 D C -0.086 176.204 176.300 -0.017 0.000 1.102 169 D CA -0.217 53.770 54.000 -0.021 0.000 0.901 169 D CB 0.530 41.323 40.800 -0.011 0.000 1.026 169 D HN 0.464 nan 8.370 nan 0.000 0.515 170 M N 3.527 123.113 119.600 -0.023 0.000 2.292 170 M HA 0.061 4.540 4.480 -0.001 0.000 0.342 170 M C 1.271 177.562 176.300 -0.015 0.000 1.538 170 M CA 0.003 55.292 55.300 -0.019 0.000 1.163 170 M CB 0.939 33.525 32.600 -0.022 0.000 1.823 170 M HN 0.038 nan 8.290 nan 0.000 0.462 171 K N 2.027 122.421 120.400 -0.011 0.000 2.487 171 K HA 0.048 4.368 4.320 -0.001 0.000 0.192 171 K C 1.561 178.156 176.600 -0.009 0.000 1.027 171 K CA 0.358 56.640 56.287 -0.009 0.000 1.054 171 K CB -0.068 32.429 32.500 -0.006 0.000 0.824 171 K HN 0.752 nan 8.250 nan 0.000 0.510 172 A N 1.959 124.773 122.820 -0.011 0.000 1.855 172 A HA -0.079 4.240 4.320 -0.001 0.000 0.215 172 A C 1.698 179.276 177.584 -0.010 0.000 1.191 172 A CA 1.336 53.367 52.037 -0.010 0.000 0.613 172 A CB -0.180 18.814 19.000 -0.011 0.000 0.829 172 A HN 0.435 nan 8.150 nan 0.000 0.442 173 M N -2.989 116.604 119.600 -0.012 0.000 3.731 173 M HA 0.356 4.836 4.480 -0.001 0.000 0.442 173 M C -0.484 175.808 176.300 -0.014 0.000 1.776 173 M CA -0.282 55.011 55.300 -0.012 0.000 0.646 173 M CB 0.748 33.341 32.600 -0.012 0.000 1.439 173 M HN 0.057 nan 8.290 nan 0.000 0.523 174 D N 2.975 123.366 120.400 -0.015 0.000 2.802 174 D HA -0.150 4.489 4.640 -0.001 0.000 0.229 174 D C -0.896 175.391 176.300 -0.022 0.000 1.203 174 D CA 1.480 55.470 54.000 -0.017 0.000 0.712 174 D CB -0.412 40.380 40.800 -0.014 0.000 0.973 174 D HN 0.816 nan 8.370 nan 0.000 0.407 175 S N 0.885 116.569 115.700 -0.026 0.000 2.718 175 S HA 0.527 4.996 4.470 -0.001 0.000 0.294 175 S C -0.183 174.390 174.600 -0.045 0.000 1.157 175 S CA -1.034 57.145 58.200 -0.035 0.000 1.121 175 S CB 1.449 64.629 63.200 -0.032 0.000 1.015 175 S HN 0.214 nan 8.310 nan 0.000 0.479 176 K N 2.246 122.614 120.400 -0.054 0.000 2.227 176 K HA 0.525 4.844 4.320 -0.001 0.000 0.280 176 K C -0.553 175.981 176.600 -0.109 0.000 1.041 176 K CA -0.352 55.894 56.287 -0.069 0.000 0.905 176 K CB 1.315 33.780 32.500 -0.059 0.000 1.068 176 K HN 0.589 nan 8.250 nan 0.000 0.470 177 S N 2.532 118.154 115.700 -0.129 0.000 2.478 177 S HA 0.314 4.784 4.470 -0.001 0.000 0.312 177 S C -0.464 173.966 174.600 -0.283 0.000 1.094 177 S CA -1.087 56.992 58.200 -0.202 0.000 1.081 177 S CB 0.898 64.007 63.200 -0.152 0.000 1.007 177 S HN 0.462 nan 8.310 nan 0.000 0.475 178 N N 1.706 120.101 118.700 -0.509 0.000 2.529 178 N HA 0.596 5.336 4.740 -0.001 0.000 0.278 178 N C 0.025 175.027 175.510 -0.846 0.000 1.146 178 N CA 0.012 52.626 53.050 -0.727 0.000 0.980 178 N CB 1.620 39.431 38.487 -1.127 0.000 1.124 178 N HN 0.837 nan 8.380 nan 0.000 0.458 179 G N -0.887 107.700 108.800 -0.355 0.000 2.706 179 G HA2 0.716 4.676 3.960 -0.001 0.000 0.297 179 G HA3 0.716 4.676 3.960 -0.001 0.000 0.297 179 G C -1.667 173.354 174.900 0.202 0.000 1.403 179 G CA -0.487 44.584 45.100 -0.049 0.000 0.954 179 G HN 0.636 nan 8.290 nan 0.000 0.500 180 A N 0.641 123.615 122.820 0.258 0.000 2.475 180 A HA 0.856 5.175 4.320 -0.001 0.000 0.301 180 A C -1.476 176.328 177.584 0.367 0.000 1.059 180 A CA -0.547 51.672 52.037 0.304 0.000 0.710 180 A CB 1.626 20.832 19.000 0.343 0.000 1.288 180 A HN 0.677 nan 8.150 nan 0.000 0.408 181 I N 0.939 121.791 120.570 0.471 0.000 2.509 181 I HA 0.667 4.836 4.170 -0.001 0.000 0.293 181 I C 0.295 176.745 176.117 0.556 0.000 1.020 181 I CA 0.035 61.673 61.300 0.564 0.000 1.088 181 I CB 2.126 40.433 38.000 0.510 0.000 1.267 181 I HN 0.828 nan 8.210 nan 0.000 0.430 182 A N 5.799 128.938 122.820 0.533 0.000 2.356 182 A HA 0.864 5.184 4.320 -0.001 0.000 0.310 182 A C -1.602 176.177 177.584 0.325 0.000 1.075 182 A CA -0.496 51.628 52.037 0.144 0.000 0.746 182 A CB 0.768 19.580 19.000 -0.312 0.000 1.221 182 A HN 0.764 nan 8.150 nan 0.000 0.443 183 W N 1.501 122.889 121.300 0.147 0.000 2.992 183 W HA 0.831 5.490 4.660 -0.001 0.000 0.342 183 W C -0.233 176.330 176.519 0.074 0.000 1.176 183 W CA -0.328 57.091 57.345 0.124 0.000 1.118 183 W CB 0.999 30.533 29.460 0.123 0.000 1.457 183 W HN 1.061 nan 8.180 nan 0.000 0.573 184 S N -0.026 115.823 115.700 0.250 0.000 2.688 184 S HA 0.513 4.982 4.470 -0.001 0.000 0.275 184 S C -1.139 173.545 174.600 0.139 0.000 1.175 184 S CA -1.119 57.115 58.200 0.058 0.000 0.818 184 S CB 1.727 64.847 63.200 -0.133 0.000 1.157 184 S HN 0.622 nan 8.310 nan 0.000 0.482 185 N N 0.910 119.639 118.700 0.048 0.000 2.610 185 N HA 0.215 4.954 4.740 -0.001 0.000 0.307 185 N C -1.276 174.245 175.510 0.018 0.000 1.813 185 N CA -0.105 52.980 53.050 0.059 0.000 0.901 185 N CB 1.089 39.617 38.487 0.068 0.000 1.354 185 N HN 0.575 nan 8.380 nan 0.000 0.491 186 Q N -0.199 119.609 119.800 0.012 0.000 2.282 186 Q HA 0.346 4.685 4.340 -0.001 0.000 0.260 186 Q C 0.984 177.030 176.000 0.077 0.000 0.964 186 Q CA -0.516 55.301 55.803 0.024 0.000 0.880 186 Q CB 1.792 30.526 28.738 -0.007 0.000 1.286 186 Q HN 0.031 nan 8.270 nan 0.000 0.445 187 T N 0.757 115.349 114.554 0.063 0.000 2.567 187 T HA -0.195 4.154 4.350 -0.001 0.000 0.261 187 T C 0.361 175.111 174.700 0.083 0.000 1.123 187 T CA 1.641 63.779 62.100 0.064 0.000 1.166 187 T CB -0.047 68.850 68.868 0.048 0.000 0.860 187 T HN 0.534 nan 8.240 nan 0.000 0.436 188 S N 0.338 116.099 115.700 0.102 0.000 2.775 188 S HA 0.589 5.058 4.470 -0.001 0.000 0.277 188 S C -1.409 173.282 174.600 0.151 0.000 1.156 188 S CA -0.774 57.489 58.200 0.104 0.000 1.081 188 S CB 1.323 64.557 63.200 0.058 0.000 1.054 188 S HN 0.364 nan 8.310 nan 0.000 0.482 189 F N 2.629 122.583 119.950 0.006 0.000 2.539 189 F HA 0.571 5.098 4.527 -0.001 0.000 0.318 189 F C 0.251 176.047 175.800 -0.006 0.000 1.135 189 F CA -0.243 57.751 58.000 -0.009 0.000 0.915 189 F CB 1.564 40.552 39.000 -0.019 0.000 1.176 189 F HN 0.442 nan 8.300 nan 0.000 0.440 190 T N 3.751 117.947 114.554 -0.597 0.000 2.860 190 T HA 0.120 4.469 4.350 -0.001 0.000 0.299 190 T C 0.936 175.376 174.700 -0.434 0.000 1.045 190 T CA -0.301 61.565 62.100 -0.391 0.000 1.071 190 T CB 0.697 69.388 68.868 -0.296 0.000 0.985 190 T HN 0.886 nan 8.240 nan 0.000 0.537 191 c N 2.273 120.771 118.600 -0.171 0.000 2.514 191 c HA 0.101 4.670 4.570 -0.001 0.000 0.271 191 c C 2.594 176.640 174.090 -0.073 0.000 1.399 191 c CA -0.073 56.221 56.329 -0.059 0.000 1.765 191 c CB -0.953 41.612 42.510 0.091 0.000 1.893 191 c HN 0.948 nan 8.230 nan 0.000 0.531 192 Q N 1.567 121.289 119.800 -0.129 0.000 2.124 192 Q HA -0.118 4.222 4.340 -0.001 0.000 0.202 192 Q C 1.292 177.201 176.000 -0.151 0.000 0.977 192 Q CA 1.777 57.508 55.803 -0.119 0.000 0.850 192 Q CB -0.288 28.381 28.738 -0.116 0.000 0.901 192 Q HN 0.544 nan 8.270 nan 0.000 0.429 193 D N -0.863 119.404 120.400 -0.222 0.000 2.349 193 D HA 0.045 4.684 4.640 -0.001 0.000 0.214 193 D C 1.261 177.464 176.300 -0.162 0.000 1.063 193 D CA 0.024 53.908 54.000 -0.193 0.000 0.847 193 D CB 0.466 41.143 40.800 -0.205 0.000 0.933 193 D HN 0.280 nan 8.370 nan 0.000 0.513 194 I N -0.057 120.385 120.570 -0.213 0.000 2.235 194 I HA -0.124 4.046 4.170 -0.001 0.000 0.241 194 I C 1.603 177.476 176.117 -0.408 0.000 1.085 194 I CA 0.959 62.114 61.300 -0.242 0.000 1.378 194 I CB -0.922 36.862 38.000 -0.359 0.000 1.076 194 I HN -0.081 nan 8.210 nan 0.000 0.415 195 F N 1.421 121.251 119.950 -0.200 0.000 2.693 195 F HA 0.143 4.669 4.527 -0.001 0.000 0.303 195 F C 1.230 176.816 175.800 -0.356 0.000 1.143 195 F CA -0.064 57.731 58.000 -0.343 0.000 1.389 195 F CB -0.344 38.263 39.000 -0.655 0.000 1.060 195 F HN -0.090 nan 8.300 nan 0.000 0.535 196 K N 2.300 122.621 120.400 -0.131 0.000 2.412 196 K HA -0.027 4.292 4.320 -0.001 0.000 0.284 196 K C 0.292 176.837 176.600 -0.092 0.000 1.046 196 K CA -0.074 56.143 56.287 -0.117 0.000 0.999 196 K CB 0.360 32.801 32.500 -0.099 0.000 0.941 196 K HN 0.176 nan 8.250 nan 0.000 0.474 197 E N 3.136 123.287 120.200 -0.082 0.000 2.292 197 E HA -0.040 4.309 4.350 -0.001 0.000 0.265 197 E C -0.509 176.062 176.600 -0.049 0.000 1.093 197 E CA 0.179 56.545 56.400 -0.058 0.000 0.922 197 E CB 0.800 30.473 29.700 -0.045 0.000 1.001 197 E HN 0.495 nan 8.360 nan 0.000 0.444 198 T N 0.000 114.525 114.554 -0.048 0.000 3.816 198 T HA 0.000 4.349 4.350 -0.001 0.000 0.228 198 T CA 0.000 62.075 62.100 -0.042 0.000 1.349 198 T CB 0.000 68.839 68.868 -0.049 0.000 0.612 198 T HN 0.000 nan 8.240 nan 0.000 0.658