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 2tsa_1_C DATA FIRST_RESID 1 DATA SEQUENCE AEcSVDIQGN DQMQFNTNAI TVDKScKQFT VNLSHPGNLP KNVMGHNWVL DATA SEQUENCE STAADMQGVV TDGMASGLDK DYLKPDDSRV IAHTKLIGSG EKDSVTFDVS DATA SEQUENCE KLKEGEQYMF FCTFPGHSAL AKGTLTLK 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.554 177.584 -0.050 0.000 1.274 1 A CA 0.000 52.037 52.037 0.000 0.000 0.836 1 A CB 0.000 18.992 19.000 -0.014 0.000 0.831 2 E N -0.047 120.131 120.200 -0.035 0.000 2.880 2 E HA -0.246 4.100 4.350 -0.006 0.000 0.305 2 E C -0.172 176.388 176.600 -0.067 0.000 1.377 2 E CA 1.581 57.945 56.400 -0.060 0.000 1.484 2 E CB -1.194 28.443 29.700 -0.105 0.000 1.884 2 E HN 1.221 nan 8.360 nan 0.000 0.555 3 c N 2.162 120.639 118.600 -0.204 0.000 2.660 3 c HA 0.577 5.144 4.570 -0.006 0.000 0.265 3 c C 0.016 173.518 174.090 -0.979 0.000 1.573 3 c CA 0.315 56.440 56.329 -0.339 0.000 1.751 3 c CB -1.372 41.027 42.510 -0.184 0.000 3.033 3 c HN 0.518 nan 8.230 nan 0.000 0.511 4 S N -0.714 114.409 115.700 -0.962 0.000 2.565 4 S HA 0.797 5.263 4.470 -0.006 0.000 0.269 4 S C -1.477 172.744 174.600 -0.630 0.000 1.153 4 S CA -0.551 57.040 58.200 -1.016 0.000 0.835 4 S CB 1.747 64.604 63.200 -0.571 0.000 1.122 4 S HN 0.384 nan 8.310 nan 0.000 0.462 5 V N 0.661 120.279 119.914 -0.493 0.000 3.049 5 V HA 0.674 4.790 4.120 -0.006 0.000 0.309 5 V C -2.058 173.877 176.094 -0.266 0.000 1.148 5 V CA -0.652 61.499 62.300 -0.248 0.000 0.990 5 V CB 2.291 34.067 31.823 -0.079 0.000 1.039 5 V HN 1.050 nan 8.190 nan 0.000 0.430 6 D N 4.955 125.240 120.400 -0.193 0.000 2.349 6 D HA 0.569 5.205 4.640 -0.006 0.000 0.232 6 D C -0.466 175.732 176.300 -0.170 0.000 1.071 6 D CA 0.333 54.226 54.000 -0.180 0.000 0.832 6 D CB 1.624 42.352 40.800 -0.121 0.000 1.086 6 D HN 0.498 nan 8.370 nan 0.000 0.504 7 I N 1.789 122.225 120.570 -0.223 0.000 2.493 7 I HA 0.256 4.422 4.170 -0.006 0.000 0.298 7 I C 0.056 176.104 176.117 -0.116 0.000 0.998 7 I CA -0.739 60.434 61.300 -0.212 0.000 1.137 7 I CB 1.565 39.323 38.000 -0.402 0.000 1.310 7 I HN 0.006 nan 8.210 nan 0.000 0.445 8 Q N 3.760 123.540 119.800 -0.033 0.000 2.365 8 Q HA 0.634 4.971 4.340 -0.006 0.000 0.269 8 Q C -0.406 175.657 176.000 0.105 0.000 1.061 8 Q CA -0.863 54.962 55.803 0.036 0.000 0.816 8 Q CB 2.625 31.386 28.738 0.039 0.000 1.325 8 Q HN 0.804 nan 8.270 nan 0.000 0.446 9 G N 1.648 110.486 108.800 0.063 0.000 2.415 9 G HA2 0.495 4.452 3.960 -0.006 0.000 0.327 9 G HA3 0.495 4.452 3.960 -0.006 0.000 0.327 9 G C -0.701 174.007 174.900 -0.320 0.000 1.182 9 G CA -0.386 44.580 45.100 -0.224 0.000 0.924 9 G HN 0.660 nan 8.290 nan 0.000 0.470 10 N N -0.118 118.433 118.700 -0.247 0.000 3.061 10 N HA 0.306 5.042 4.740 -0.006 0.000 0.346 10 N C -0.186 175.355 175.510 0.052 0.000 1.392 10 N CA -0.909 52.083 53.050 -0.096 0.000 0.762 10 N CB 0.739 39.218 38.487 -0.012 0.000 1.367 10 N HN 0.143 nan 8.380 nan 0.000 0.607 11 D N -1.080 119.377 120.400 0.096 0.000 2.324 11 D HA 0.060 4.697 4.640 -0.006 0.000 0.235 11 D C -0.082 176.236 176.300 0.030 0.000 1.095 11 D CA 0.668 54.736 54.000 0.114 0.000 0.871 11 D CB -0.004 40.871 40.800 0.125 0.000 0.906 11 D HN 0.446 nan 8.370 nan 0.000 0.522 12 Q N -0.559 119.235 119.800 -0.010 0.000 2.157 12 Q HA 0.334 4.670 4.340 -0.006 0.000 0.229 12 Q C 0.538 176.464 176.000 -0.123 0.000 0.827 12 Q CA -0.181 55.591 55.803 -0.052 0.000 1.055 12 Q CB 0.489 29.205 28.738 -0.037 0.000 1.157 12 Q HN 0.043 nan 8.270 nan 0.000 0.482 13 M N -0.138 119.373 119.600 -0.149 0.000 2.751 13 M HA -0.332 4.144 4.480 -0.006 0.000 0.199 13 M C -1.294 174.800 176.300 -0.344 0.000 0.550 13 M CA 0.874 55.977 55.300 -0.328 0.000 0.640 13 M CB -0.502 31.801 32.600 -0.495 0.000 2.351 13 M HN 0.268 nan 8.290 nan 0.000 0.613 14 Q N -0.412 119.218 119.800 -0.283 0.000 2.399 14 Q HA 0.664 5.001 4.340 -0.006 0.000 0.276 14 Q C -1.134 174.760 176.000 -0.178 0.000 1.098 14 Q CA -0.813 54.844 55.803 -0.243 0.000 0.827 14 Q CB 1.709 30.387 28.738 -0.100 0.000 1.386 14 Q HN 0.210 nan 8.270 nan 0.000 0.443 15 F N 1.791 121.697 119.950 -0.073 0.000 2.422 15 F HA 0.169 4.693 4.527 -0.006 0.000 0.333 15 F C 1.325 177.145 175.800 0.033 0.000 1.095 15 F CA -1.379 56.620 58.000 -0.001 0.000 1.038 15 F CB 0.880 39.984 39.000 0.173 0.000 1.156 15 F HN 0.573 nan 8.300 nan 0.000 0.483 16 N N -0.341 118.487 118.700 0.212 0.000 2.550 16 N HA -0.099 4.638 4.740 -0.006 0.000 0.186 16 N C 0.249 175.842 175.510 0.139 0.000 1.110 16 N CA 0.536 53.661 53.050 0.125 0.000 0.912 16 N CB -0.092 38.437 38.487 0.069 0.000 0.968 16 N HN 0.510 nan 8.380 nan 0.000 0.448 17 T N -0.974 113.704 114.554 0.207 0.000 2.909 17 T HA 0.445 4.791 4.350 -0.006 0.000 0.299 17 T C -0.919 174.024 174.700 0.405 0.000 1.073 17 T CA -0.805 61.430 62.100 0.225 0.000 0.999 17 T CB 0.958 69.911 68.868 0.142 0.000 1.098 17 T HN 0.106 nan 8.240 nan 0.000 0.477 18 N N 1.507 120.409 118.700 0.337 0.000 2.197 18 N HA 0.545 5.282 4.740 -0.006 0.000 0.228 18 N C -0.703 174.995 175.510 0.314 0.000 1.212 18 N CA -0.323 52.919 53.050 0.319 0.000 0.883 18 N CB 1.370 39.946 38.487 0.148 0.000 1.107 18 N HN 0.706 nan 8.380 nan 0.000 0.519 19 A N 0.782 123.830 122.820 0.379 0.000 2.465 19 A HA 0.643 4.959 4.320 -0.006 0.000 0.292 19 A C -1.392 176.371 177.584 0.298 0.000 1.041 19 A CA -0.411 51.816 52.037 0.317 0.000 0.718 19 A CB 0.970 20.077 19.000 0.177 0.000 1.266 19 A HN 0.089 nan 8.150 nan 0.000 0.403 20 I N 1.409 122.168 120.570 0.315 0.000 2.608 20 I HA 0.560 4.727 4.170 -0.006 0.000 0.295 20 I C -0.373 175.804 176.117 0.101 0.000 1.049 20 I CA -0.448 60.952 61.300 0.167 0.000 1.063 20 I CB 2.892 40.953 38.000 0.101 0.000 1.248 20 I HN 0.622 nan 8.210 nan 0.000 0.424 21 T N 4.593 119.169 114.554 0.037 0.000 2.812 21 T HA 0.493 4.840 4.350 -0.006 0.000 0.282 21 T C -0.555 174.082 174.700 -0.105 0.000 0.990 21 T CA -0.535 61.566 62.100 0.001 0.000 0.960 21 T CB 1.856 70.746 68.868 0.036 0.000 0.948 21 T HN 0.139 nan 8.240 nan 0.000 0.438 22 V N 3.094 122.898 119.914 -0.183 0.000 2.370 22 V HA 0.286 4.403 4.120 -0.006 0.000 0.283 22 V C 0.047 176.083 176.094 -0.096 0.000 1.023 22 V CA -0.858 61.243 62.300 -0.331 0.000 0.857 22 V CB 1.518 33.034 31.823 -0.511 0.000 0.985 22 V HN 0.839 nan 8.190 nan 0.000 0.443 23 D N 3.955 124.353 120.400 -0.005 0.000 2.417 23 D HA 0.094 4.730 4.640 -0.006 0.000 0.250 23 D C 1.165 177.478 176.300 0.023 0.000 1.166 23 D CA 0.186 54.203 54.000 0.029 0.000 0.881 23 D CB 1.148 41.983 40.800 0.059 0.000 1.164 23 D HN 0.459 nan 8.370 nan 0.000 0.467 24 K N 1.163 121.574 120.400 0.018 0.000 2.211 24 K HA -0.116 4.200 4.320 -0.006 0.000 0.204 24 K C 1.550 178.161 176.600 0.019 0.000 1.047 24 K CA 1.159 57.457 56.287 0.019 0.000 0.935 24 K CB 0.044 32.557 32.500 0.021 0.000 0.728 24 K HN 0.421 nan 8.250 nan 0.000 0.452 25 S N -0.180 115.531 115.700 0.019 0.000 2.660 25 S HA 0.018 4.485 4.470 -0.006 0.000 0.223 25 S C 0.646 175.253 174.600 0.012 0.000 0.963 25 S CA -0.286 57.922 58.200 0.014 0.000 0.932 25 S CB -0.543 62.664 63.200 0.011 0.000 0.775 25 S HN 0.118 nan 8.310 nan 0.000 0.531 26 c N 2.570 121.183 118.600 0.022 0.000 2.369 26 c HA 0.409 4.975 4.570 -0.006 0.000 0.358 26 c C 1.678 175.768 174.090 -0.000 0.000 1.274 26 c CA -0.825 55.516 56.329 0.019 0.000 1.935 26 c CB 0.869 43.429 42.510 0.083 0.000 2.431 26 c HN 0.542 nan 8.230 nan 0.000 0.545 27 K N 1.114 121.501 120.400 -0.022 0.000 2.137 27 K HA 0.013 4.329 4.320 -0.006 0.000 0.202 27 K C 0.523 177.094 176.600 -0.047 0.000 1.052 27 K CA 1.008 57.280 56.287 -0.025 0.000 0.961 27 K CB 0.177 32.660 32.500 -0.028 0.000 0.741 27 K HN 0.711 nan 8.250 nan 0.000 0.452 28 Q N -0.982 118.765 119.800 -0.087 0.000 2.528 28 Q HA 0.455 4.792 4.340 -0.006 0.000 0.289 28 Q C -1.601 174.271 176.000 -0.214 0.000 1.091 28 Q CA -0.869 54.831 55.803 -0.172 0.000 0.797 28 Q CB 2.206 30.845 28.738 -0.166 0.000 1.466 28 Q HN -0.062 nan 8.270 nan 0.000 0.436 29 F N -0.105 119.449 119.950 -0.660 0.000 2.578 29 F HA 0.516 5.040 4.527 -0.005 0.000 0.311 29 F C -1.090 174.326 175.800 -0.640 0.000 1.094 29 F CA -0.250 57.362 58.000 -0.648 0.000 0.923 29 F CB 2.365 40.871 39.000 -0.823 0.000 1.230 29 F HN 0.337 nan 8.300 nan 0.000 0.450 30 T N 4.564 118.654 114.554 -0.772 0.000 2.824 30 T HA 0.585 4.932 4.350 -0.006 0.000 0.282 30 T C -1.200 173.180 174.700 -0.532 0.000 0.993 30 T CA -0.555 61.241 62.100 -0.507 0.000 0.967 30 T CB 1.580 70.209 68.868 -0.398 0.000 0.960 30 T HN 0.314 nan 8.240 nan 0.000 0.441 31 V N 4.799 124.458 119.914 -0.425 0.000 2.384 31 V HA 0.430 4.547 4.120 -0.006 0.000 0.287 31 V C -0.407 175.431 176.094 -0.426 0.000 1.020 31 V CA -1.022 60.941 62.300 -0.562 0.000 0.850 31 V CB 1.463 32.641 31.823 -1.074 0.000 0.987 31 V HN 0.769 nan 8.190 nan 0.000 0.436 32 N N 4.492 122.977 118.700 -0.359 0.000 2.424 32 N HA 0.513 5.249 4.740 -0.006 0.000 0.271 32 N C -0.976 174.405 175.510 -0.216 0.000 0.985 32 N CA -0.430 52.478 53.050 -0.237 0.000 0.921 32 N CB 2.318 40.693 38.487 -0.186 0.000 1.149 32 N HN 0.488 nan 8.380 nan 0.000 0.492 33 L N 1.943 123.084 121.223 -0.138 0.000 2.313 33 L HA 0.534 4.871 4.340 -0.006 0.000 0.283 33 L C 0.080 176.962 176.870 0.019 0.000 1.013 33 L CA -0.236 54.566 54.840 -0.063 0.000 0.816 33 L CB 1.093 43.158 42.059 0.009 0.000 1.236 33 L HN 0.644 nan 8.230 nan 0.000 0.419 34 S N 2.518 118.247 115.700 0.050 0.000 2.709 34 S HA 0.615 5.082 4.470 -0.006 0.000 0.302 34 S C -0.879 173.847 174.600 0.209 0.000 1.127 34 S CA -0.617 57.645 58.200 0.103 0.000 0.905 34 S CB 1.374 64.609 63.200 0.059 0.000 1.151 34 S HN 0.797 nan 8.310 nan 0.000 0.510 35 H N 0.861 119.998 119.070 0.111 0.000 2.974 35 H HA 0.404 4.956 4.556 -0.006 0.000 0.285 35 H C -2.294 173.102 175.328 0.113 0.000 1.227 35 H CA -2.071 54.076 56.048 0.165 0.000 1.569 35 H CB 1.588 31.465 29.762 0.192 0.000 1.648 35 H HN 0.449 nan 8.280 nan 0.000 0.521 36 P HA -0.022 nan 4.420 nan 0.000 0.236 36 P C 0.893 178.329 177.300 0.227 0.000 1.172 36 P CA 0.557 63.774 63.100 0.195 0.000 0.759 36 P CB 0.251 32.016 31.700 0.108 0.000 0.843 37 G N 0.892 109.948 108.800 0.427 0.000 2.666 37 G HA2 0.108 4.065 3.960 -0.006 0.000 0.207 37 G HA3 0.108 4.065 3.960 -0.006 0.000 0.207 37 G C 0.364 175.333 174.900 0.115 0.000 1.481 37 G CA -0.253 45.003 45.100 0.261 0.000 1.071 37 G HN 0.107 nan 8.290 nan 0.000 0.572 38 N N -1.776 116.969 118.700 0.076 0.000 2.082 38 N HA 0.252 4.989 4.740 -0.006 0.000 0.228 38 N C -0.400 175.106 175.510 -0.008 0.000 1.341 38 N CA -0.167 52.895 53.050 0.020 0.000 0.873 38 N CB 0.830 39.334 38.487 0.028 0.000 1.137 38 N HN 0.144 nan 8.380 nan 0.000 0.505 39 L N 1.998 123.214 121.223 -0.011 0.000 2.322 39 L HA 0.568 4.904 4.340 -0.006 0.000 0.279 39 L C -2.026 174.769 176.870 -0.125 0.000 1.036 39 L CA -1.991 52.830 54.840 -0.032 0.000 0.807 39 L CB 1.168 43.240 42.059 0.022 0.000 1.226 39 L HN -0.124 nan 8.230 nan 0.000 0.433 40 P HA 0.038 nan 4.420 nan 0.000 0.273 40 P C -0.667 176.587 177.300 -0.076 0.000 1.250 40 P CA -0.450 62.607 63.100 -0.072 0.000 0.793 40 P CB 0.560 32.252 31.700 -0.014 0.000 1.011 41 K N 0.191 120.568 120.400 -0.038 0.000 2.444 41 K HA -0.025 4.292 4.320 -0.006 0.000 0.193 41 K C 1.054 177.747 176.600 0.155 0.000 1.024 41 K CA 0.878 57.170 56.287 0.008 0.000 1.077 41 K CB -0.763 31.764 32.500 0.045 0.000 0.833 41 K HN 0.345 nan 8.250 nan 0.000 0.517 42 N N -0.334 118.455 118.700 0.149 0.000 2.392 42 N HA -0.063 4.673 4.740 -0.006 0.000 0.177 42 N C 1.095 176.802 175.510 0.329 0.000 1.066 42 N CA 0.181 53.379 53.050 0.248 0.000 0.895 42 N CB 0.364 38.935 38.487 0.140 0.000 0.988 42 N HN 0.011 nan 8.380 nan 0.000 0.457 43 V N -0.580 119.441 119.914 0.177 0.000 2.690 43 V HA 0.259 4.376 4.120 -0.006 0.000 0.240 43 V C 0.613 176.662 176.094 -0.075 0.000 1.078 43 V CA 0.711 63.092 62.300 0.135 0.000 1.102 43 V CB 0.062 31.922 31.823 0.063 0.000 0.800 43 V HN 0.342 nan 8.190 nan 0.000 0.479 44 M N 1.166 120.621 119.600 -0.241 0.000 3.287 44 M HA 0.535 5.011 4.480 -0.006 0.000 0.336 44 M C 0.024 175.988 176.300 -0.560 0.000 1.573 44 M CA -0.597 54.468 55.300 -0.392 0.000 0.609 44 M CB 0.276 32.836 32.600 -0.068 0.000 1.421 44 M HN 0.155 nan 8.290 nan 0.000 0.476 45 G N 0.840 109.125 108.800 -0.858 0.000 2.415 45 G HA2 0.540 4.496 3.960 -0.006 0.000 0.269 45 G HA3 0.540 4.496 3.960 -0.006 0.000 0.269 45 G C -0.927 173.770 174.900 -0.337 0.000 1.209 45 G CA -0.184 44.692 45.100 -0.372 0.000 0.835 45 G HN 0.615 nan 8.290 nan 0.000 0.534 46 H N 0.887 120.091 119.070 0.224 0.000 2.679 46 H HA 0.352 4.904 4.556 -0.006 0.000 0.360 46 H C -0.317 175.219 175.328 0.347 0.000 1.105 46 H CA -0.822 55.398 56.048 0.286 0.000 1.196 46 H CB 2.378 32.329 29.762 0.315 0.000 1.636 46 H HN 0.684 nan 8.280 nan 0.000 0.531 47 N N 0.641 119.651 118.700 0.518 0.000 2.701 47 N HA 0.268 5.004 4.740 -0.006 0.000 0.290 47 N C -1.410 174.426 175.510 0.543 0.000 1.338 47 N CA -0.995 52.323 53.050 0.448 0.000 0.799 47 N CB 1.801 40.504 38.487 0.359 0.000 1.491 47 N HN 0.677 nan 8.380 nan 0.000 0.540 48 W N 0.773 122.202 121.300 0.215 0.000 2.631 48 W HA 0.635 5.293 4.660 -0.004 0.000 0.321 48 W C -2.007 174.529 176.519 0.029 0.000 1.004 48 W CA -0.511 56.900 57.345 0.110 0.000 1.291 48 W CB 0.944 30.371 29.460 -0.054 0.000 1.300 48 W HN 0.347 nan 8.180 nan 0.000 0.422 49 V N 6.885 126.506 119.914 -0.488 0.000 2.667 49 V HA 0.576 4.693 4.120 -0.006 0.000 0.308 49 V C -0.886 174.494 176.094 -1.191 0.000 1.048 49 V CA -1.059 60.849 62.300 -0.654 0.000 0.928 49 V CB 1.665 33.141 31.823 -0.579 0.000 1.004 49 V HN 0.401 nan 8.190 nan 0.000 0.444 50 L N 4.150 124.880 121.223 -0.821 0.000 2.385 50 L HA 0.908 5.245 4.340 -0.006 0.000 0.273 50 L C -0.205 176.505 176.870 -0.268 0.000 0.990 50 L CA 0.440 54.874 54.840 -0.677 0.000 0.821 50 L CB 2.007 43.644 42.059 -0.703 0.000 1.279 50 L HN 0.920 nan 8.230 nan 0.000 0.412 51 S N 0.963 116.660 115.700 -0.004 0.000 2.656 51 S HA 0.708 5.175 4.470 -0.006 0.000 0.273 51 S C -0.362 174.393 174.600 0.258 0.000 1.168 51 S CA -0.193 58.103 58.200 0.161 0.000 0.817 51 S CB 0.995 64.342 63.200 0.245 0.000 1.146 51 S HN 0.906 nan 8.310 nan 0.000 0.475 52 T N -1.037 113.625 114.554 0.180 0.000 2.813 52 T HA 0.590 4.937 4.350 -0.006 0.000 0.297 52 T C 1.684 176.383 174.700 -0.000 0.000 1.036 52 T CA -0.172 61.931 62.100 0.005 0.000 1.044 52 T CB 0.259 69.062 68.868 -0.108 0.000 0.993 52 T HN 1.360 nan 8.240 nan 0.000 0.535 53 A N 1.433 124.204 122.820 -0.082 0.000 1.883 53 A HA 0.119 4.435 4.320 -0.006 0.000 0.217 53 A C 2.714 180.252 177.584 -0.077 0.000 1.186 53 A CA 1.998 53.995 52.037 -0.068 0.000 0.624 53 A CB -1.631 17.316 19.000 -0.089 0.000 0.822 53 A HN 1.306 nan 8.150 nan 0.000 0.444 54 A N -0.256 122.518 122.820 -0.078 0.000 1.948 54 A HA -0.226 4.091 4.320 -0.006 0.000 0.220 54 A C 1.696 179.247 177.584 -0.055 0.000 1.177 54 A CA 2.168 54.166 52.037 -0.066 0.000 0.636 54 A CB -0.578 18.385 19.000 -0.061 0.000 0.815 54 A HN 0.465 nan 8.150 nan 0.000 0.449 55 D N -1.499 118.881 120.400 -0.033 0.000 2.323 55 D HA 0.003 4.639 4.640 -0.006 0.000 0.209 55 D C 1.728 178.005 176.300 -0.038 0.000 0.973 55 D CA 0.675 54.668 54.000 -0.011 0.000 0.874 55 D CB -0.271 40.552 40.800 0.038 0.000 0.930 55 D HN 0.526 nan 8.370 nan 0.000 0.521 56 M N 0.334 119.876 119.600 -0.097 0.000 2.308 56 M HA -0.345 4.132 4.480 -0.006 0.000 0.257 56 M C 1.942 178.022 176.300 -0.367 0.000 1.070 56 M CA 1.701 56.791 55.300 -0.349 0.000 1.080 56 M CB 0.020 32.315 32.600 -0.507 0.000 1.274 56 M HN -0.116 nan 8.290 nan 0.000 0.434 57 Q N -0.076 119.574 119.800 -0.250 0.000 2.096 57 Q HA -0.174 4.163 4.340 -0.006 0.000 0.208 57 Q C 2.063 177.994 176.000 -0.114 0.000 0.993 57 Q CA 2.221 57.916 55.803 -0.180 0.000 0.862 57 Q CB -1.145 27.518 28.738 -0.125 0.000 0.915 57 Q HN 0.809 nan 8.270 nan 0.000 0.416 58 G N -0.047 108.707 108.800 -0.076 0.000 2.459 58 G HA2 -0.233 3.724 3.960 -0.006 0.000 0.217 58 G HA3 -0.233 3.724 3.960 -0.006 0.000 0.217 58 G C 1.656 176.549 174.900 -0.012 0.000 1.183 58 G CA 1.278 46.356 45.100 -0.036 0.000 0.776 58 G HN 0.306 nan 8.290 nan 0.000 0.552 59 V N 0.379 120.302 119.914 0.015 0.000 2.282 59 V HA -0.212 3.905 4.120 -0.006 0.000 0.249 59 V C 3.058 179.202 176.094 0.084 0.000 1.057 59 V CA 1.712 64.063 62.300 0.085 0.000 1.032 59 V CB -0.598 31.363 31.823 0.229 0.000 0.645 59 V HN 0.245 nan 8.190 nan 0.000 0.447 60 V N -0.272 119.655 119.914 0.022 0.000 2.287 60 V HA -0.301 3.816 4.120 -0.006 0.000 0.248 60 V C 2.551 178.645 176.094 -0.001 0.000 1.053 60 V CA 2.766 65.072 62.300 0.010 0.000 1.027 60 V CB -0.925 30.820 31.823 -0.129 0.000 0.646 60 V HN 0.645 nan 8.190 nan 0.000 0.447 61 T N -0.385 114.153 114.554 -0.026 0.000 2.643 61 T HA -0.190 4.157 4.350 -0.006 0.000 0.264 61 T C 1.651 176.351 174.700 -0.000 0.000 1.045 61 T CA 1.753 63.840 62.100 -0.022 0.000 1.155 61 T CB -0.458 68.391 68.868 -0.031 0.000 0.863 61 T HN 0.476 nan 8.240 nan 0.000 0.420 62 D N 0.925 121.329 120.400 0.007 0.000 2.133 62 D HA -0.059 4.578 4.640 -0.006 0.000 0.195 62 D C 2.314 178.633 176.300 0.033 0.000 0.997 62 D CA 1.352 55.361 54.000 0.015 0.000 0.840 62 D CB -0.895 39.913 40.800 0.015 0.000 0.947 62 D HN 0.476 nan 8.370 nan 0.000 0.452 63 G N 1.227 110.059 108.800 0.052 0.000 2.418 63 G HA2 -0.264 3.693 3.960 -0.006 0.000 0.217 63 G HA3 -0.264 3.693 3.960 -0.006 0.000 0.217 63 G C 1.585 176.570 174.900 0.141 0.000 1.158 63 G CA 1.355 46.509 45.100 0.090 0.000 0.771 63 G HN 0.413 nan 8.290 nan 0.000 0.545 64 M N 0.149 119.799 119.600 0.083 0.000 2.557 64 M HA 0.473 4.949 4.480 -0.006 0.000 0.259 64 M C 2.360 178.724 176.300 0.107 0.000 1.086 64 M CA 1.392 56.738 55.300 0.076 0.000 1.096 64 M CB -0.003 32.525 32.600 -0.120 0.000 1.424 64 M HN 0.089 nan 8.290 nan 0.000 0.488 65 A N 0.610 123.468 122.820 0.063 0.000 1.929 65 A HA -0.034 4.283 4.320 -0.006 0.000 0.216 65 A C 2.296 179.899 177.584 0.032 0.000 1.176 65 A CA 1.745 53.804 52.037 0.035 0.000 0.628 65 A CB -0.771 18.238 19.000 0.015 0.000 0.816 65 A HN 0.589 nan 8.150 nan 0.000 0.444 66 S N -0.851 114.869 115.700 0.034 0.000 2.481 66 S HA 0.367 4.833 4.470 -0.006 0.000 0.231 66 S C 1.192 175.729 174.600 -0.106 0.000 0.996 66 S CA 0.630 58.817 58.200 -0.022 0.000 0.942 66 S CB -0.651 62.535 63.200 -0.023 0.000 0.768 66 S HN 1.700 nan 8.310 nan 0.000 0.520 67 G N 1.167 109.885 108.800 -0.136 0.000 2.814 67 G HA2 -0.218 3.739 3.960 -0.006 0.000 0.677 67 G HA3 -0.218 3.739 3.960 -0.006 0.000 0.677 67 G C 0.311 174.594 174.900 -1.028 0.000 1.429 67 G CA -0.174 44.645 45.100 -0.469 0.000 0.868 67 G HN 0.417 nan 8.290 nan 0.000 0.553 68 L N -0.011 120.545 121.223 -1.111 0.000 1.978 68 L HA -0.152 4.185 4.340 -0.006 0.000 0.218 68 L C 2.741 179.391 176.870 -0.367 0.000 1.075 68 L CA 3.100 57.487 54.840 -0.754 0.000 0.767 68 L CB -0.421 41.466 42.059 -0.288 0.000 0.890 68 L HN 0.870 nan 8.230 nan 0.000 0.434 69 D N -1.168 119.089 120.400 -0.238 0.000 2.384 69 D HA -0.229 4.407 4.640 -0.006 0.000 0.222 69 D C 1.185 177.414 176.300 -0.119 0.000 0.976 69 D CA 0.850 54.772 54.000 -0.130 0.000 0.915 69 D CB -0.037 40.710 40.800 -0.087 0.000 0.896 69 D HN 0.358 nan 8.370 nan 0.000 0.523 70 K N 0.241 120.534 120.400 -0.179 0.000 2.506 70 K HA 0.070 4.386 4.320 -0.006 0.000 0.204 70 K C -0.449 176.084 176.600 -0.111 0.000 1.045 70 K CA -0.280 55.936 56.287 -0.118 0.000 1.074 70 K CB 0.572 33.007 32.500 -0.108 0.000 0.842 70 K HN -0.177 nan 8.250 nan 0.000 0.514 71 D N 0.009 120.325 120.400 -0.140 0.000 2.882 71 D HA -0.248 4.388 4.640 -0.006 0.000 0.229 71 D C -0.782 175.542 176.300 0.040 0.000 1.167 71 D CA 0.879 54.858 54.000 -0.035 0.000 0.759 71 D CB -1.014 39.832 40.800 0.076 0.000 1.088 71 D HN 0.314 nan 8.370 nan 0.000 0.425 72 Y N -2.693 117.607 120.300 0.001 0.000 3.825 72 Y HA -0.257 4.290 4.550 -0.006 0.000 0.221 72 Y C 0.432 176.328 175.900 -0.007 0.000 1.195 72 Y CA 0.621 58.708 58.100 -0.022 0.000 1.699 72 Y CB -1.605 36.840 38.460 -0.025 0.000 1.531 72 Y HN 0.382 nan 8.280 nan 0.000 0.640 73 L N 0.188 121.444 121.223 0.056 0.000 2.431 73 L HA 0.357 4.693 4.340 -0.006 0.000 0.266 73 L C 0.050 176.902 176.870 -0.030 0.000 0.978 73 L CA -1.072 53.766 54.840 -0.005 0.000 0.822 73 L CB 2.020 44.008 42.059 -0.118 0.000 1.310 73 L HN 0.037 nan 8.230 nan 0.000 0.409 74 K N 6.047 126.435 120.400 -0.019 0.000 2.349 74 K HA 0.269 4.585 4.320 -0.006 0.000 0.289 74 K C -2.209 174.376 176.600 -0.025 0.000 1.064 74 K CA -1.261 55.018 56.287 -0.014 0.000 0.947 74 K CB 0.775 33.275 32.500 0.001 0.000 1.007 74 K HN 0.211 nan 8.250 nan 0.000 0.478 75 P HA -0.075 nan 4.420 nan 0.000 0.266 75 P C -0.889 176.414 177.300 0.006 0.000 1.195 75 P CA 0.394 63.491 63.100 -0.006 0.000 0.768 75 P CB 0.381 32.081 31.700 0.001 0.000 0.838 76 D N -0.612 119.800 120.400 0.020 0.000 2.689 76 D HA -0.164 4.473 4.640 -0.006 0.000 0.237 76 D C -0.174 176.140 176.300 0.022 0.000 1.148 76 D CA 1.154 55.171 54.000 0.029 0.000 0.656 76 D CB -0.902 39.914 40.800 0.026 0.000 1.050 76 D HN 0.501 nan 8.370 nan 0.000 0.426 77 D N 0.102 120.512 120.400 0.016 0.000 2.339 77 D HA 0.156 4.792 4.640 -0.006 0.000 0.241 77 D C 0.806 177.123 176.300 0.029 0.000 1.183 77 D CA -0.251 53.758 54.000 0.016 0.000 0.859 77 D CB 0.800 41.602 40.800 0.005 0.000 1.067 77 D HN -0.071 nan 8.370 nan 0.000 0.484 78 S N 3.403 119.122 115.700 0.031 0.000 2.595 78 S HA -0.063 4.403 4.470 -0.006 0.000 0.235 78 S C 1.475 176.099 174.600 0.041 0.000 0.974 78 S CA 0.454 58.676 58.200 0.036 0.000 0.942 78 S CB 0.134 63.352 63.200 0.031 0.000 0.766 78 S HN 0.524 nan 8.310 nan 0.000 0.536 79 R N 0.364 120.890 120.500 0.042 0.000 2.282 79 R HA 0.189 4.526 4.340 -0.006 0.000 0.195 79 R C -0.179 176.155 176.300 0.057 0.000 0.909 79 R CA 0.061 56.193 56.100 0.053 0.000 1.039 79 R CB 0.177 30.509 30.300 0.054 0.000 1.015 79 R HN 0.187 nan 8.270 nan 0.000 0.513 80 V N 2.691 122.630 119.914 0.043 0.000 2.415 80 V HA 0.046 4.163 4.120 -0.006 0.000 0.267 80 V C 1.502 177.609 176.094 0.023 0.000 1.042 80 V CA 0.273 62.587 62.300 0.023 0.000 1.000 80 V CB 0.862 32.700 31.823 0.026 0.000 1.015 80 V HN 0.245 nan 8.190 nan 0.000 0.478 81 I N 3.502 124.048 120.570 -0.040 0.000 2.500 81 I HA 0.156 4.323 4.170 -0.006 0.000 0.252 81 I C 1.068 177.130 176.117 -0.092 0.000 1.142 81 I CA 1.080 62.332 61.300 -0.080 0.000 1.451 81 I CB 0.090 37.983 38.000 -0.180 0.000 1.093 81 I HN 0.710 nan 8.210 nan 0.000 0.430 82 A N 0.265 123.028 122.820 -0.095 0.000 2.594 82 A HA 0.662 4.979 4.320 -0.006 0.000 0.296 82 A C -1.272 176.410 177.584 0.164 0.000 1.061 82 A CA -0.464 51.582 52.037 0.015 0.000 0.689 82 A CB 0.989 19.917 19.000 -0.120 0.000 1.280 82 A HN 0.491 nan 8.150 nan 0.000 0.406 83 H N -1.492 117.671 119.070 0.156 0.000 3.042 83 H HA 0.789 5.341 4.556 -0.005 0.000 0.346 83 H C -0.253 175.203 175.328 0.213 0.000 1.294 83 H CA -0.177 55.989 56.048 0.197 0.000 1.141 83 H CB 0.965 30.777 29.762 0.084 0.000 1.872 83 H HN 0.884 nan 8.280 nan 0.000 0.541 84 T N -0.878 113.870 114.554 0.324 0.000 2.884 84 T HA 0.478 4.825 4.350 -0.006 0.000 0.277 84 T C 0.209 175.095 174.700 0.310 0.000 0.976 84 T CA -1.115 61.112 62.100 0.211 0.000 0.956 84 T CB 1.437 70.440 68.868 0.226 0.000 1.113 84 T HN 0.643 nan 8.240 nan 0.000 0.554 85 K N -0.651 119.877 120.400 0.214 0.000 2.362 85 K HA 0.573 4.890 4.320 -0.006 0.000 0.245 85 K C -0.668 176.070 176.600 0.230 0.000 1.040 85 K CA -0.820 55.598 56.287 0.218 0.000 0.961 85 K CB 0.329 32.913 32.500 0.141 0.000 1.252 85 K HN 0.408 nan 8.250 nan 0.000 0.503 86 L N 1.873 123.221 121.223 0.208 0.000 2.309 86 L HA 0.492 4.829 4.340 -0.006 0.000 0.282 86 L C -0.676 176.309 176.870 0.193 0.000 1.036 86 L CA -0.195 54.790 54.840 0.241 0.000 0.806 86 L CB 0.969 43.182 42.059 0.258 0.000 1.220 86 L HN 0.534 nan 8.230 nan 0.000 0.429 87 I N 0.418 121.116 120.570 0.214 0.000 3.145 87 I HA 0.977 5.144 4.170 -0.006 0.000 0.313 87 I C -0.072 176.112 176.117 0.111 0.000 1.122 87 I CA -0.803 60.589 61.300 0.154 0.000 0.987 87 I CB 1.998 40.098 38.000 0.167 0.000 1.236 87 I HN 0.613 nan 8.210 nan 0.000 0.453 88 G N 0.720 109.504 108.800 -0.028 0.000 2.735 88 G HA2 0.550 4.507 3.960 -0.006 0.000 0.301 88 G HA3 0.550 4.507 3.960 -0.006 0.000 0.301 88 G C -0.744 173.859 174.900 -0.495 0.000 1.279 88 G CA -0.650 44.285 45.100 -0.275 0.000 1.019 88 G HN 0.908 nan 8.290 nan 0.000 0.497 89 S N -1.240 113.989 115.700 -0.786 0.000 2.549 89 S HA 0.411 4.878 4.470 -0.006 0.000 0.286 89 S C 1.380 175.888 174.600 -0.154 0.000 1.314 89 S CA 0.647 58.549 58.200 -0.497 0.000 1.062 89 S CB 0.942 63.967 63.200 -0.292 0.000 0.865 89 S HN 2.467 nan 8.310 nan 0.000 0.498 90 G N 1.571 110.354 108.800 -0.029 0.000 2.176 90 G HA2 -0.218 3.738 3.960 -0.006 0.000 0.253 90 G HA3 -0.218 3.738 3.960 -0.006 0.000 0.253 90 G C -0.214 174.691 174.900 0.009 0.000 0.979 90 G CA 0.295 45.395 45.100 -0.001 0.000 0.641 90 G HN 0.797 nan 8.290 nan 0.000 0.530 91 E N -0.215 119.996 120.200 0.018 0.000 2.239 91 E HA 0.765 5.112 4.350 -0.006 0.000 0.261 91 E C -0.067 176.573 176.600 0.066 0.000 1.016 91 E CA -0.651 55.771 56.400 0.036 0.000 0.882 91 E CB 1.288 31.008 29.700 0.033 0.000 1.190 91 E HN 0.242 nan 8.360 nan 0.000 0.415 92 K N 0.448 120.879 120.400 0.052 0.000 2.512 92 K HA 0.478 4.795 4.320 -0.006 0.000 0.263 92 K C -1.759 174.863 176.600 0.037 0.000 0.966 92 K CA -0.743 55.571 56.287 0.045 0.000 0.851 92 K CB 2.110 34.620 32.500 0.017 0.000 1.395 92 K HN 0.376 nan 8.250 nan 0.000 0.440 93 D N -0.247 120.167 120.400 0.023 0.000 2.745 93 D HA 0.358 4.995 4.640 -0.006 0.000 0.221 93 D C -1.708 174.575 176.300 -0.028 0.000 1.237 93 D CA -0.158 53.850 54.000 0.013 0.000 0.781 93 D CB 1.881 42.714 40.800 0.055 0.000 1.575 93 D HN 0.345 nan 8.370 nan 0.000 0.482 94 S N 0.607 116.277 115.700 -0.049 0.000 2.599 94 S HA 0.826 5.292 4.470 -0.006 0.000 0.294 94 S C -1.472 173.082 174.600 -0.076 0.000 1.094 94 S CA -0.760 57.383 58.200 -0.095 0.000 0.931 94 S CB 2.028 65.161 63.200 -0.111 0.000 1.093 94 S HN 0.475 nan 8.310 nan 0.000 0.488 95 V N 1.691 121.548 119.914 -0.096 0.000 2.808 95 V HA 0.731 4.848 4.120 -0.006 0.000 0.308 95 V C -1.037 175.039 176.094 -0.030 0.000 1.099 95 V CA -0.053 62.227 62.300 -0.034 0.000 0.920 95 V CB 2.224 34.068 31.823 0.036 0.000 1.014 95 V HN 0.884 nan 8.190 nan 0.000 0.425 96 T N 7.309 121.856 114.554 -0.012 0.000 2.855 96 T HA 0.812 5.158 4.350 -0.006 0.000 0.281 96 T C -0.900 173.842 174.700 0.069 0.000 1.007 96 T CA -0.083 61.977 62.100 -0.068 0.000 1.009 96 T CB 1.071 69.871 68.868 -0.113 0.000 0.983 96 T HN 0.769 nan 8.240 nan 0.000 0.455 97 F N -0.395 119.566 119.950 0.017 0.000 2.650 97 F HA 0.760 5.284 4.527 -0.005 0.000 0.320 97 F C -0.837 174.986 175.800 0.040 0.000 1.091 97 F CA -1.550 56.471 58.000 0.036 0.000 0.962 97 F CB 0.686 39.727 39.000 0.069 0.000 1.363 97 F HN 0.217 nan 8.300 nan 0.000 0.482 98 D N 1.049 121.583 120.400 0.223 0.000 2.317 98 D HA 0.290 4.926 4.640 -0.006 0.000 0.252 98 D C 0.905 177.316 176.300 0.184 0.000 1.174 98 D CA 0.014 54.084 54.000 0.117 0.000 0.866 98 D CB 1.866 42.734 40.800 0.114 0.000 1.127 98 D HN 0.491 nan 8.370 nan 0.000 0.467 99 V N 2.385 122.329 119.914 0.051 0.000 3.078 99 V HA -0.163 3.953 4.120 -0.006 0.000 0.265 99 V C 1.879 178.023 176.094 0.082 0.000 1.122 99 V CA 1.741 64.087 62.300 0.078 0.000 1.141 99 V CB -0.485 31.342 31.823 0.007 0.000 0.735 99 V HN 0.611 nan 8.190 nan 0.000 0.498 100 S N -1.120 114.624 115.700 0.073 0.000 2.603 100 S HA 0.043 4.510 4.470 -0.006 0.000 0.220 100 S C 1.557 176.200 174.600 0.072 0.000 0.967 100 S CA 0.168 58.405 58.200 0.061 0.000 0.920 100 S CB -0.188 63.041 63.200 0.048 0.000 0.773 100 S HN 0.604 nan 8.310 nan 0.000 0.529 101 K N 0.431 120.887 120.400 0.093 0.000 2.314 101 K HA 0.287 4.603 4.320 -0.006 0.000 0.198 101 K C 0.282 176.908 176.600 0.043 0.000 1.045 101 K CA 0.209 56.542 56.287 0.076 0.000 0.988 101 K CB -0.025 32.529 32.500 0.090 0.000 0.783 101 K HN 0.397 nan 8.250 nan 0.000 0.484 102 L N 1.841 123.072 121.223 0.013 0.000 2.421 102 L HA 0.241 4.578 4.340 -0.006 0.000 0.263 102 L C -0.038 176.894 176.870 0.104 0.000 1.122 102 L CA -0.568 54.237 54.840 -0.059 0.000 0.804 102 L CB 0.840 42.787 42.059 -0.187 0.000 1.150 102 L HN 0.017 nan 8.230 nan 0.000 0.457 103 K N 0.053 120.605 120.400 0.254 0.000 2.469 103 K HA 0.464 4.780 4.320 -0.006 0.000 0.254 103 K C -1.089 175.625 176.600 0.191 0.000 0.939 103 K CA -0.986 55.414 56.287 0.189 0.000 0.812 103 K CB 2.180 34.766 32.500 0.144 0.000 1.301 103 K HN 0.266 nan 8.250 nan 0.000 0.433 104 E N 0.775 121.044 120.200 0.115 0.000 2.465 104 E HA 0.168 4.514 4.350 -0.006 0.000 0.260 104 E C 0.887 177.529 176.600 0.070 0.000 0.980 104 E CA 2.116 58.569 56.400 0.088 0.000 0.927 104 E CB 0.170 29.905 29.700 0.058 0.000 0.934 104 E HN 0.835 nan 8.360 nan 0.000 0.459 105 G N 3.310 112.145 108.800 0.059 0.000 2.179 105 G HA2 -0.336 3.620 3.960 -0.006 0.000 0.260 105 G HA3 -0.336 3.620 3.960 -0.006 0.000 0.260 105 G C 0.226 175.116 174.900 -0.016 0.000 0.977 105 G CA 0.388 45.502 45.100 0.023 0.000 0.641 105 G HN 0.577 nan 8.290 nan 0.000 0.533 106 E N -0.296 119.884 120.200 -0.034 0.000 2.222 106 E HA 0.655 5.001 4.350 -0.006 0.000 0.267 106 E C -0.146 176.245 176.600 -0.349 0.000 0.963 106 E CA -0.826 55.444 56.400 -0.216 0.000 0.837 106 E CB 0.887 30.406 29.700 -0.302 0.000 1.183 106 E HN 0.213 nan 8.360 nan 0.000 0.403 107 Q N 2.157 121.696 119.800 -0.436 0.000 2.325 107 Q HA 0.309 4.645 4.340 -0.006 0.000 0.262 107 Q C -1.876 173.835 176.000 -0.481 0.000 0.968 107 Q CA -0.415 55.199 55.803 -0.314 0.000 0.877 107 Q CB 0.776 29.419 28.738 -0.160 0.000 1.253 107 Q HN 0.428 nan 8.270 nan 0.000 0.448 108 Y N 2.201 122.518 120.300 0.028 0.000 2.549 108 Y HA 0.613 5.160 4.550 -0.005 0.000 0.339 108 Y C -0.023 175.906 175.900 0.049 0.000 1.053 108 Y CA -1.048 57.073 58.100 0.033 0.000 1.105 108 Y CB 1.663 40.139 38.460 0.027 0.000 1.258 108 Y HN 0.418 nan 8.280 nan 0.000 0.478 109 M N 2.771 122.509 119.600 0.230 0.000 2.572 109 M HA 0.443 4.919 4.480 -0.006 0.000 0.299 109 M C -1.277 175.129 176.300 0.177 0.000 1.205 109 M CA -0.830 54.564 55.300 0.157 0.000 0.876 109 M CB 2.181 34.859 32.600 0.132 0.000 1.728 109 M HN 0.669 nan 8.290 nan 0.000 0.458 110 F N 0.990 120.977 119.950 0.062 0.000 2.546 110 F HA 0.964 5.488 4.527 -0.005 0.000 0.320 110 F C -1.212 174.611 175.800 0.040 0.000 1.076 110 F CA -1.158 56.604 58.000 -0.396 0.000 0.928 110 F CB 1.254 39.822 39.000 -0.720 0.000 1.189 110 F HN 0.511 nan 8.300 nan 0.000 0.465 111 F N -0.235 119.727 119.950 0.020 0.000 2.817 111 F HA 0.531 5.056 4.527 -0.004 0.000 0.317 111 F C -1.501 174.486 175.800 0.311 0.000 1.168 111 F CA -2.064 56.056 58.000 0.201 0.000 0.911 111 F CB 0.476 39.479 39.000 0.006 0.000 1.337 111 F HN 0.817 nan 8.300 nan 0.000 0.464 112 C N 1.992 121.564 119.300 0.454 0.000 2.255 112 C HA 0.536 4.993 4.460 -0.006 0.000 0.326 112 C C 1.497 176.707 174.990 0.367 0.000 1.258 112 C CA 0.517 59.770 59.018 0.393 0.000 1.676 112 C CB -0.300 27.600 27.740 0.267 0.000 2.314 112 C HN 0.984 nan 8.230 nan 0.000 0.509 113 T N 2.465 117.227 114.554 0.346 0.000 3.160 113 T HA 0.060 4.406 4.350 -0.006 0.000 0.257 113 T C 0.307 175.078 174.700 0.120 0.000 1.147 113 T CA -0.075 62.182 62.100 0.262 0.000 1.064 113 T CB -0.405 68.613 68.868 0.249 0.000 0.949 113 T HN 0.656 nan 8.240 nan 0.000 0.526 114 F N 3.419 123.322 119.950 -0.078 0.000 2.529 114 F HA 0.344 4.867 4.527 -0.006 0.000 0.365 114 F C -2.337 173.176 175.800 -0.478 0.000 1.102 114 F CA -2.767 54.943 58.000 -0.483 0.000 1.271 114 F CB 0.309 38.989 39.000 -0.534 0.000 1.120 114 F HN -0.071 nan 8.300 nan 0.000 0.579 115 P HA -0.004 nan 4.420 nan 0.000 0.252 115 P C 0.508 177.819 177.300 0.019 0.000 1.136 115 P CA 2.186 65.052 63.100 -0.390 0.000 0.778 115 P CB -0.175 31.168 31.700 -0.595 0.000 0.722 116 G N 2.750 111.580 108.800 0.050 0.000 2.267 116 G HA2 -0.369 3.588 3.960 -0.006 0.000 0.257 116 G HA3 -0.369 3.588 3.960 -0.006 0.000 0.257 116 G C 1.185 176.197 174.900 0.187 0.000 0.998 116 G CA 0.323 45.491 45.100 0.114 0.000 0.620 116 G HN 0.654 nan 8.290 nan 0.000 0.529 117 H N 1.011 120.125 119.070 0.073 0.000 2.457 117 H HA -0.068 4.484 4.556 -0.006 0.000 0.297 117 H C 2.856 178.156 175.328 -0.047 0.000 1.092 117 H CA 1.497 57.560 56.048 0.024 0.000 1.309 117 H CB 0.088 29.899 29.762 0.081 0.000 1.382 117 H HN 0.687 nan 8.280 nan 0.000 0.535 118 S N 0.575 116.333 115.700 0.096 0.000 2.547 118 S HA 0.011 4.477 4.470 -0.006 0.000 0.235 118 S C 2.190 176.758 174.600 -0.055 0.000 0.980 118 S CA 0.443 58.649 58.200 0.011 0.000 0.941 118 S CB 0.014 63.206 63.200 -0.013 0.000 0.763 118 S HN 0.415 nan 8.310 nan 0.000 0.532 119 A N 1.436 124.226 122.820 -0.050 0.000 1.929 119 A HA 0.299 4.615 4.320 -0.006 0.000 0.216 119 A C 2.189 179.725 177.584 -0.080 0.000 1.176 119 A CA 1.074 53.072 52.037 -0.065 0.000 0.628 119 A CB -0.378 18.593 19.000 -0.049 0.000 0.816 119 A HN 0.576 nan 8.150 nan 0.000 0.444 120 L N -1.980 119.180 121.223 -0.105 0.000 2.445 120 L HA 0.250 4.586 4.340 -0.006 0.000 0.207 120 L C 1.513 178.284 176.870 -0.166 0.000 1.053 120 L CA 0.512 55.279 54.840 -0.121 0.000 0.841 120 L CB -0.090 41.886 42.059 -0.139 0.000 1.074 120 L HN 0.272 nan 8.230 nan 0.000 0.479 121 A N 2.317 124.975 122.820 -0.269 0.000 2.990 121 A HA 0.344 4.661 4.320 -0.006 0.000 0.282 121 A C -0.016 177.408 177.584 -0.267 0.000 1.688 121 A CA 0.049 51.748 52.037 -0.563 0.000 1.391 121 A CB -0.860 17.567 19.000 -0.954 0.000 1.112 121 A HN 0.404 nan 8.150 nan 0.000 0.588 122 K N 0.156 120.533 120.400 -0.038 0.000 2.607 122 K HA 0.772 5.089 4.320 -0.006 0.000 0.287 122 K C -0.442 175.998 176.600 -0.267 0.000 0.996 122 K CA -0.449 55.811 56.287 -0.045 0.000 0.876 122 K CB 1.258 33.714 32.500 -0.072 0.000 1.496 122 K HN 0.871 nan 8.250 nan 0.000 0.415 123 G N 0.336 108.665 108.800 -0.784 0.000 2.547 123 G HA2 0.426 4.382 3.960 -0.006 0.000 0.291 123 G HA3 0.426 4.382 3.960 -0.006 0.000 0.291 123 G C -1.192 173.279 174.900 -0.714 0.000 1.471 123 G CA -0.496 44.148 45.100 -0.762 0.000 0.798 123 G HN 0.810 nan 8.290 nan 0.000 0.504 124 T N -1.513 112.954 114.554 -0.146 0.000 2.913 124 T HA 0.695 5.041 4.350 -0.006 0.000 0.287 124 T C -0.111 174.776 174.700 0.311 0.000 1.008 124 T CA -0.568 61.571 62.100 0.065 0.000 1.067 124 T CB 1.781 70.691 68.868 0.071 0.000 0.996 124 T HN 1.086 nan 8.240 nan 0.000 0.513 125 L N 2.123 123.533 121.223 0.311 0.000 2.438 125 L HA 0.662 4.998 4.340 -0.006 0.000 0.270 125 L C -0.918 176.100 176.870 0.247 0.000 0.972 125 L CA -0.441 54.586 54.840 0.312 0.000 0.831 125 L CB 2.031 44.304 42.059 0.358 0.000 1.273 125 L HN 1.083 nan 8.230 nan 0.000 0.405 126 T N 2.286 116.935 114.554 0.158 0.000 2.893 126 T HA 0.467 4.814 4.350 -0.006 0.000 0.293 126 T C -0.737 174.011 174.700 0.079 0.000 1.027 126 T CA -0.689 61.503 62.100 0.154 0.000 0.988 126 T CB 1.993 70.932 68.868 0.118 0.000 1.043 126 T HN 0.428 nan 8.240 nan 0.000 0.461 127 L N 2.398 123.683 121.223 0.103 0.000 2.361 127 L HA 0.557 4.894 4.340 -0.006 0.000 0.278 127 L C 0.171 177.067 176.870 0.044 0.000 1.113 127 L CA 0.557 55.426 54.840 0.048 0.000 0.849 127 L CB -0.073 42.033 42.059 0.077 0.000 1.155 127 L HN 0.728 nan 8.230 nan 0.000 0.452 128 K N 0.000 120.413 120.400 0.022 0.000 2.780 128 K HA 0.000 4.316 4.320 -0.006 0.000 0.191 128 K CA 0.000 56.304 56.287 0.028 0.000 0.838 128 K CB 0.000 32.517 32.500 0.029 0.000 1.064 128 K HN 0.000 nan 8.250 nan 0.000 0.543