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 3h0g_1_W DATA FIRST_RESID 1 DATA SEQUENCE MNQPERYELI ELMGLPKVTY ELDSKSPNAA VVTLEKEDHT LANMLANQLL DATA SEQUENCE SDERVLFAGY KVPHPLNHNF ILRVQTVEDC SPKQVIVDAA KSLITHLEEI DATA SEQUENCE KVNFMREWEL KMISVEGVE 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.299 176.300 -0.001 0.000 1.140 1 M CA 0.000 55.300 55.300 0.001 0.000 0.988 1 M CB 0.000 32.601 32.600 0.002 0.000 1.302 2 N N 2.053 120.751 118.700 -0.002 0.000 2.535 2 N HA 0.286 5.026 4.740 -0.000 0.000 0.294 2 N C -1.291 174.214 175.510 -0.008 0.000 1.408 2 N CA -0.059 52.989 53.050 -0.004 0.000 0.927 2 N CB 0.808 39.294 38.487 -0.001 0.000 1.276 2 N HN 0.432 nan 8.380 nan 0.000 0.505 3 Q N 1.067 120.859 119.800 -0.013 0.000 2.314 3 Q HA 0.317 4.657 4.340 -0.000 0.000 0.257 3 Q C -2.073 173.903 176.000 -0.040 0.000 0.975 3 Q CA -1.563 54.228 55.803 -0.020 0.000 0.933 3 Q CB 0.840 29.567 28.738 -0.018 0.000 1.195 3 Q HN 0.149 nan 8.270 nan 0.000 0.426 4 P HA -0.076 nan 4.420 nan 0.000 0.268 4 P C -0.703 176.516 177.300 -0.135 0.000 1.208 4 P CA 0.006 63.061 63.100 -0.075 0.000 0.777 4 P CB 0.548 32.218 31.700 -0.051 0.000 0.875 5 E N 2.582 122.639 120.200 -0.238 0.000 2.299 5 E HA 0.005 4.355 4.350 -0.000 0.000 0.272 5 E C 1.167 177.488 176.600 -0.465 0.000 1.043 5 E CA 0.127 56.255 56.400 -0.452 0.000 0.895 5 E CB 0.474 29.661 29.700 -0.854 0.000 1.011 5 E HN 0.373 nan 8.360 nan 0.000 0.432 6 R N 2.144 122.463 120.500 -0.301 0.000 2.081 6 R HA -0.191 4.149 4.340 -0.000 0.000 0.235 6 R C 2.120 178.337 176.300 -0.138 0.000 1.131 6 R CA 1.671 57.676 56.100 -0.158 0.000 0.960 6 R CB -0.620 29.648 30.300 -0.054 0.000 0.856 6 R HN 0.608 nan 8.270 nan 0.000 0.436 7 Y N 1.076 121.367 120.300 -0.016 0.000 2.403 7 Y HA -0.021 4.528 4.550 -0.000 0.000 0.291 7 Y C 1.480 177.365 175.900 -0.024 0.000 1.143 7 Y CA 0.564 58.651 58.100 -0.020 0.000 1.257 7 Y CB -0.548 37.904 38.460 -0.012 0.000 0.984 7 Y HN 0.009 nan 8.280 nan 0.000 0.550 8 E N 0.692 120.710 120.200 -0.304 0.000 2.416 8 E HA 0.005 4.355 4.350 -0.000 0.000 0.189 8 E C 1.287 177.836 176.600 -0.085 0.000 1.091 8 E CA -0.024 56.305 56.400 -0.119 0.000 0.889 8 E CB -0.235 29.331 29.700 -0.224 0.000 1.015 8 E HN 0.708 nan 8.360 nan 0.000 0.479 9 L N -0.185 120.977 121.223 -0.103 0.000 2.425 9 L HA 0.214 4.554 4.340 -0.000 0.000 0.215 9 L C 0.987 177.724 176.870 -0.220 0.000 1.065 9 L CA 0.417 55.149 54.840 -0.180 0.000 0.842 9 L CB 0.501 42.444 42.059 -0.194 0.000 1.033 9 L HN 0.056 nan 8.230 nan 0.000 0.474 10 I N 0.154 120.673 120.570 -0.085 0.000 3.137 10 I HA 0.300 4.470 4.170 -0.000 0.000 0.343 10 I C -0.566 175.562 176.117 0.019 0.000 1.394 10 I CA -0.015 61.257 61.300 -0.047 0.000 0.952 10 I CB 0.309 38.297 38.000 -0.020 0.000 1.921 10 I HN 0.108 nan 8.210 nan 0.000 0.530 11 E N 2.922 123.143 120.200 0.034 0.000 2.683 11 E HA 0.200 4.550 4.350 -0.000 0.000 0.339 11 E C -1.392 175.244 176.600 0.059 0.000 0.921 11 E CA -0.787 55.648 56.400 0.058 0.000 0.786 11 E CB 1.257 31.014 29.700 0.094 0.000 1.363 11 E HN 0.260 nan 8.360 nan 0.000 0.401 12 L N 2.157 123.408 121.223 0.047 0.000 2.456 12 L HA 0.328 4.667 4.340 -0.000 0.000 0.277 12 L C 0.449 177.346 176.870 0.045 0.000 1.124 12 L CA -0.124 54.743 54.840 0.045 0.000 0.880 12 L CB -0.410 41.671 42.059 0.037 0.000 1.192 12 L HN 0.513 nan 8.230 nan 0.000 0.463 13 M N 4.157 123.787 119.600 0.050 0.000 3.282 13 M HA 0.176 4.656 4.480 -0.000 0.000 0.242 13 M C 1.424 177.745 176.300 0.034 0.000 1.568 13 M CA 0.184 55.513 55.300 0.049 0.000 1.668 13 M CB -1.179 31.454 32.600 0.055 0.000 1.236 13 M HN 0.994 nan 8.290 nan 0.000 0.527 14 G N 2.305 111.122 108.800 0.028 0.000 2.296 14 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.282 14 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.282 14 G C 0.065 174.976 174.900 0.019 0.000 1.014 14 G CA 0.102 45.214 45.100 0.020 0.000 0.812 14 G HN 0.589 nan 8.290 nan 0.000 0.508 15 L N 0.287 121.524 121.223 0.022 0.000 2.295 15 L HA 0.388 4.728 4.340 -0.000 0.000 0.285 15 L C -1.943 174.937 176.870 0.016 0.000 1.035 15 L CA -2.326 52.526 54.840 0.019 0.000 0.806 15 L CB 1.630 43.703 42.059 0.024 0.000 1.214 15 L HN -0.153 nan 8.230 nan 0.000 0.426 16 P HA 0.036 nan 4.420 nan 0.000 0.264 16 P C 0.400 177.703 177.300 0.004 0.000 1.236 16 P CA -0.147 62.958 63.100 0.008 0.000 0.811 16 P CB 0.656 32.360 31.700 0.007 0.000 0.840 17 K N 3.552 123.956 120.400 0.007 0.000 2.013 17 K HA -0.174 4.146 4.320 -0.000 0.000 0.225 17 K C 0.192 176.782 176.600 -0.017 0.000 1.056 17 K CA 1.727 58.016 56.287 0.004 0.000 0.971 17 K CB -0.345 32.162 32.500 0.011 0.000 0.731 17 K HN 0.223 nan 8.250 nan 0.000 0.450 18 V N 0.607 120.515 119.914 -0.011 0.000 2.612 18 V HA 0.348 4.468 4.120 -0.000 0.000 0.301 18 V C -0.250 175.846 176.094 0.002 0.000 1.046 18 V CA -0.375 61.915 62.300 -0.016 0.000 0.946 18 V CB 1.399 33.225 31.823 0.004 0.000 1.003 18 V HN 0.576 nan 8.190 nan 0.000 0.459 19 T N 0.672 115.228 114.554 0.004 0.000 2.991 19 T HA 0.530 4.880 4.350 -0.000 0.000 0.303 19 T C -1.358 173.385 174.700 0.072 0.000 1.015 19 T CA -0.526 61.594 62.100 0.034 0.000 1.007 19 T CB 1.049 69.918 68.868 0.002 0.000 1.034 19 T HN 0.565 nan 8.240 nan 0.000 0.446 20 Y N 1.849 122.134 120.300 -0.024 0.000 2.334 20 Y HA 0.622 5.172 4.550 -0.000 0.000 0.336 20 Y C -0.314 175.579 175.900 -0.011 0.000 0.960 20 Y CA -0.537 57.553 58.100 -0.016 0.000 1.164 20 Y CB 1.185 39.639 38.460 -0.010 0.000 1.155 20 Y HN 0.829 nan 8.280 nan 0.000 0.478 21 E N 6.484 126.535 120.200 -0.248 0.000 2.291 21 E HA 0.308 4.658 4.350 -0.000 0.000 0.276 21 E C -0.953 175.507 176.600 -0.234 0.000 0.896 21 E CA -0.716 55.596 56.400 -0.147 0.000 0.774 21 E CB 1.939 31.601 29.700 -0.064 0.000 1.227 21 E HN 0.662 nan 8.360 nan 0.000 0.413 22 L N 1.475 122.605 121.223 -0.155 0.000 2.371 22 L HA 0.038 4.378 4.340 -0.000 0.000 0.234 22 L C 0.857 177.668 176.870 -0.098 0.000 1.230 22 L CA 0.353 55.116 54.840 -0.128 0.000 0.825 22 L CB -0.010 42.023 42.059 -0.043 0.000 1.157 22 L HN 0.646 nan 8.230 nan 0.000 0.565 23 D N -2.143 118.211 120.400 -0.076 0.000 3.012 23 D HA 0.140 4.780 4.640 -0.000 0.000 0.230 23 D C 0.943 177.216 176.300 -0.046 0.000 1.477 23 D CA 0.838 54.800 54.000 -0.063 0.000 1.329 23 D CB 0.961 41.718 40.800 -0.071 0.000 0.951 23 D HN 0.510 nan 8.370 nan 0.000 0.224 24 S N -1.467 114.205 115.700 -0.045 0.000 5.084 24 S HA 0.173 4.643 4.470 -0.000 0.000 0.156 24 S C -1.112 173.469 174.600 -0.032 0.000 1.073 24 S CA 0.205 58.384 58.200 -0.035 0.000 1.336 24 S CB -0.230 62.950 63.200 -0.034 0.000 1.919 24 S HN 0.270 nan 8.310 nan 0.000 0.624 25 K N 2.053 122.429 120.400 -0.039 0.000 4.856 25 K HA -0.087 4.232 4.320 -0.000 0.000 0.306 25 K C -0.868 175.694 176.600 -0.064 0.000 0.895 25 K CA 0.438 56.694 56.287 -0.051 0.000 0.963 25 K CB -1.705 30.769 32.500 -0.044 0.000 1.737 25 K HN 0.304 nan 8.250 nan 0.000 0.424 26 S N 1.514 117.167 115.700 -0.078 0.000 2.646 26 S HA 0.466 4.936 4.470 -0.000 0.000 0.276 26 S C -2.260 172.309 174.600 -0.053 0.000 1.222 26 S CA -1.333 56.820 58.200 -0.077 0.000 1.014 26 S CB 1.321 64.453 63.200 -0.113 0.000 0.991 26 S HN 0.167 nan 8.310 nan 0.000 0.533 27 P HA 0.362 nan 4.420 nan 0.000 0.286 27 P C -0.845 176.447 177.300 -0.013 0.000 1.269 27 P CA -0.294 62.793 63.100 -0.022 0.000 0.787 27 P CB 0.102 31.791 31.700 -0.018 0.000 0.920 28 N N 0.802 119.501 118.700 -0.001 0.000 2.708 28 N HA -0.104 4.636 4.740 -0.000 0.000 0.255 28 N C -0.782 174.735 175.510 0.013 0.000 1.046 28 N CA 1.404 54.463 53.050 0.014 0.000 0.715 28 N CB -1.738 36.761 38.487 0.019 0.000 0.895 28 N HN 0.622 nan 8.380 nan 0.000 0.545 29 A N -1.191 121.626 122.820 -0.006 0.000 2.512 29 A HA 0.853 5.173 4.320 -0.000 0.000 0.294 29 A C -0.705 176.838 177.584 -0.069 0.000 1.054 29 A CA 0.025 52.051 52.037 -0.018 0.000 0.756 29 A CB 1.146 20.128 19.000 -0.030 0.000 1.293 29 A HN 0.731 nan 8.150 nan 0.000 0.395 30 A N 0.835 123.585 122.820 -0.117 0.000 2.387 30 A HA 0.923 5.243 4.320 -0.000 0.000 0.303 30 A C -1.139 176.298 177.584 -0.244 0.000 1.145 30 A CA -0.710 51.157 52.037 -0.283 0.000 0.801 30 A CB 1.648 20.244 19.000 -0.674 0.000 1.342 30 A HN 1.614 nan 8.150 nan 0.000 0.440 31 V N 1.018 120.759 119.914 -0.288 0.000 2.482 31 V HA 0.433 4.553 4.120 -0.000 0.000 0.295 31 V C -0.789 175.207 176.094 -0.163 0.000 1.026 31 V CA -0.388 61.822 62.300 -0.150 0.000 0.856 31 V CB 1.547 33.314 31.823 -0.094 0.000 1.001 31 V HN 0.692 nan 8.190 nan 0.000 0.424 32 V N 3.903 123.759 119.914 -0.097 0.000 2.472 32 V HA 0.537 4.657 4.120 -0.000 0.000 0.290 32 V C 0.339 176.343 176.094 -0.150 0.000 1.037 32 V CA -0.357 61.893 62.300 -0.084 0.000 0.908 32 V CB 1.893 33.709 31.823 -0.011 0.000 0.985 32 V HN 0.875 nan 8.190 nan 0.000 0.454 33 T N 5.789 120.245 114.554 -0.164 0.000 3.250 33 T HA 0.461 4.811 4.350 -0.000 0.000 0.391 33 T C -0.192 174.344 174.700 -0.273 0.000 1.502 33 T CA -0.293 61.666 62.100 -0.236 0.000 1.320 33 T CB -0.055 68.738 68.868 -0.125 0.000 1.102 33 T HN 0.354 nan 8.240 nan 0.000 0.610 34 L N 2.563 123.490 121.223 -0.493 0.000 2.416 34 L HA 0.356 4.696 4.340 -0.000 0.000 0.272 34 L C 0.817 177.545 176.870 -0.237 0.000 1.161 34 L CA 0.015 54.644 54.840 -0.351 0.000 0.845 34 L CB 0.474 42.296 42.059 -0.395 0.000 1.119 34 L HN 0.459 nan 8.230 nan 0.000 0.464 35 E N 2.693 122.856 120.200 -0.063 0.000 2.281 35 E HA 0.269 4.619 4.350 -0.000 0.000 0.262 35 E C -0.330 176.343 176.600 0.122 0.000 0.933 35 E CA -0.991 55.425 56.400 0.028 0.000 0.809 35 E CB 1.405 31.120 29.700 0.025 0.000 1.242 35 E HN 0.311 nan 8.360 nan 0.000 0.418 36 K N 0.763 121.298 120.400 0.225 0.000 2.884 36 K HA -0.265 4.055 4.320 -0.000 0.000 0.247 36 K C -0.558 176.265 176.600 0.372 0.000 0.951 36 K CA 1.309 57.802 56.287 0.343 0.000 0.706 36 K CB -1.210 31.364 32.500 0.125 0.000 1.240 36 K HN 0.685 nan 8.250 nan 0.000 0.484 37 E N 0.561 120.960 120.200 0.331 0.000 2.367 37 E HA 0.228 4.578 4.350 -0.000 0.000 0.292 37 E C -1.444 175.273 176.600 0.196 0.000 0.900 37 E CA -0.447 56.091 56.400 0.231 0.000 0.807 37 E CB 1.103 30.888 29.700 0.141 0.000 1.337 37 E HN 0.176 nan 8.360 nan 0.000 0.394 38 D N 2.239 122.600 120.400 -0.065 0.000 2.768 38 D HA 0.152 4.792 4.640 -0.000 0.000 0.327 38 D C -0.192 175.717 176.300 -0.651 0.000 1.302 38 D CA -0.014 53.888 54.000 -0.163 0.000 0.897 38 D CB -0.001 40.855 40.800 0.093 0.000 1.420 38 D HN 0.654 nan 8.370 nan 0.000 0.494 39 H N -2.517 116.421 119.070 -0.221 0.000 2.820 39 H HA -0.205 4.351 4.556 -0.000 0.000 0.295 39 H C -0.799 174.462 175.328 -0.112 0.000 1.187 39 H CA 1.458 57.429 56.048 -0.128 0.000 1.144 39 H CB -2.483 27.234 29.762 -0.076 0.000 1.354 39 H HN 0.523 nan 8.280 nan 0.000 0.395 40 T N -0.490 113.904 114.554 -0.266 0.000 3.797 40 T HA 0.130 4.480 4.350 -0.000 0.000 0.246 40 T C 2.054 176.625 174.700 -0.214 0.000 0.833 40 T CA 0.265 62.260 62.100 -0.176 0.000 1.120 40 T CB -0.461 68.311 68.868 -0.159 0.000 0.984 40 T HN 0.109 nan 8.240 nan 0.000 0.381 41 L N 1.748 122.842 121.223 -0.214 0.000 2.079 41 L HA -0.080 4.260 4.340 -0.000 0.000 0.210 41 L C 2.953 179.666 176.870 -0.261 0.000 1.081 41 L CA 1.892 56.640 54.840 -0.154 0.000 0.752 41 L CB -0.667 41.373 42.059 -0.033 0.000 0.896 41 L HN 0.407 nan 8.230 nan 0.000 0.433 42 A N 0.312 122.818 122.820 -0.524 0.000 1.855 42 A HA -0.255 4.065 4.320 -0.000 0.000 0.215 42 A C 2.044 179.057 177.584 -0.952 0.000 1.191 42 A CA 2.047 53.554 52.037 -0.884 0.000 0.613 42 A CB -0.728 17.327 19.000 -1.575 0.000 0.829 42 A HN 0.433 nan 8.150 nan 0.000 0.442 43 N N -0.664 117.538 118.700 -0.830 0.000 2.205 43 N HA -0.124 4.616 4.740 -0.000 0.000 0.186 43 N C 1.694 176.978 175.510 -0.377 0.000 1.015 43 N CA 1.769 54.434 53.050 -0.641 0.000 0.862 43 N CB -0.345 37.983 38.487 -0.264 0.000 0.986 43 N HN 0.552 nan 8.380 nan 0.000 0.429 44 M N -0.286 119.139 119.600 -0.291 0.000 2.064 44 M HA -0.075 4.405 4.480 -0.000 0.000 0.260 44 M C 0.775 176.968 176.300 -0.178 0.000 1.073 44 M CA 0.985 56.171 55.300 -0.191 0.000 1.124 44 M CB -0.288 32.227 32.600 -0.141 0.000 1.326 44 M HN 0.065 nan 8.290 nan 0.000 0.410 45 L N 0.360 121.477 121.223 -0.177 0.000 3.168 45 L HA -0.009 4.331 4.340 -0.000 0.000 0.253 45 L C 0.859 177.652 176.870 -0.127 0.000 1.384 45 L CA -0.359 54.412 54.840 -0.116 0.000 1.131 45 L CB -1.326 40.695 42.059 -0.063 0.000 1.552 45 L HN 0.313 nan 8.230 nan 0.000 0.431 46 A N -0.460 122.273 122.820 -0.145 0.000 1.632 46 A HA 0.099 4.419 4.320 -0.000 0.000 0.140 46 A C 1.328 178.856 177.584 -0.093 0.000 1.521 46 A CA -0.229 51.737 52.037 -0.119 0.000 1.881 46 A CB -0.083 18.823 19.000 -0.157 0.000 1.797 46 A HN 0.298 nan 8.150 nan 0.000 1.234 47 N N 0.449 119.092 118.700 -0.095 0.000 2.659 47 N HA -0.099 4.641 4.740 -0.000 0.000 0.194 47 N C 1.253 176.713 175.510 -0.084 0.000 1.140 47 N CA 1.262 54.267 53.050 -0.075 0.000 0.936 47 N CB 0.143 38.589 38.487 -0.069 0.000 0.970 47 N HN 0.531 nan 8.380 nan 0.000 0.449 48 Q N -0.686 119.057 119.800 -0.095 0.000 2.459 48 Q HA 0.200 4.540 4.340 -0.000 0.000 0.260 48 Q C 1.704 177.660 176.000 -0.073 0.000 0.828 48 Q CA -0.131 55.614 55.803 -0.097 0.000 0.987 48 Q CB 0.093 28.756 28.738 -0.125 0.000 1.216 48 Q HN 0.326 nan 8.270 nan 0.000 0.558 49 L N 1.431 122.613 121.223 -0.069 0.000 2.083 49 L HA -0.046 4.294 4.340 -0.000 0.000 0.209 49 L C 2.266 179.114 176.870 -0.036 0.000 1.083 49 L CA 0.943 55.756 54.840 -0.045 0.000 0.752 49 L CB -0.126 41.911 42.059 -0.036 0.000 0.899 49 L HN 0.243 nan 8.230 nan 0.000 0.433 50 L N -1.547 119.647 121.223 -0.048 0.000 2.622 50 L HA -0.098 4.242 4.340 -0.000 0.000 0.233 50 L C 2.153 179.005 176.870 -0.030 0.000 1.156 50 L CA 0.911 55.726 54.840 -0.042 0.000 0.866 50 L CB -0.071 41.954 42.059 -0.057 0.000 0.980 50 L HN 0.226 nan 8.230 nan 0.000 0.448 51 S N -0.807 114.873 115.700 -0.033 0.000 2.527 51 S HA -0.014 4.456 4.470 -0.000 0.000 0.222 51 S C 0.356 174.947 174.600 -0.015 0.000 0.985 51 S CA -0.110 58.074 58.200 -0.027 0.000 0.921 51 S CB -0.260 62.917 63.200 -0.037 0.000 0.772 51 S HN 0.431 nan 8.310 nan 0.000 0.529 52 D N 2.114 122.508 120.400 -0.011 0.000 2.316 52 D HA 0.190 4.830 4.640 -0.000 0.000 0.245 52 D C 0.834 177.137 176.300 0.005 0.000 1.171 52 D CA -0.083 53.916 54.000 -0.001 0.000 0.856 52 D CB 1.107 41.909 40.800 0.003 0.000 1.090 52 D HN 0.351 nan 8.370 nan 0.000 0.476 53 E N 1.511 121.716 120.200 0.007 0.000 2.333 53 E HA -0.213 4.137 4.350 -0.000 0.000 0.200 53 E C 1.350 177.960 176.600 0.017 0.000 1.010 53 E CA 0.723 57.130 56.400 0.011 0.000 0.841 53 E CB 0.178 29.884 29.700 0.010 0.000 0.757 53 E HN 0.395 nan 8.360 nan 0.000 0.508 54 R N 0.448 120.959 120.500 0.018 0.000 2.237 54 R HA -0.010 4.329 4.340 -0.000 0.000 0.219 54 R C 0.820 177.140 176.300 0.033 0.000 1.080 54 R CA 0.414 56.529 56.100 0.024 0.000 0.995 54 R CB -0.351 29.963 30.300 0.023 0.000 0.875 54 R HN -0.044 nan 8.270 nan 0.000 0.462 55 V N 1.283 121.217 119.914 0.032 0.000 2.743 55 V HA 0.167 4.287 4.120 -0.000 0.000 0.301 55 V C 1.039 177.168 176.094 0.058 0.000 1.057 55 V CA -0.390 61.938 62.300 0.046 0.000 1.006 55 V CB 1.902 33.745 31.823 0.033 0.000 1.024 55 V HN 0.164 nan 8.190 nan 0.000 0.473 56 L N 1.893 123.173 121.223 0.096 0.000 3.360 56 L HA 0.487 4.826 4.340 -0.000 0.000 0.303 56 L C -0.623 176.401 176.870 0.256 0.000 1.218 56 L CA 0.449 55.366 54.840 0.128 0.000 1.059 56 L CB 0.800 42.923 42.059 0.107 0.000 1.468 56 L HN 0.601 nan 8.230 nan 0.000 0.614 57 F N 0.312 120.273 119.950 0.018 0.000 2.725 57 F HA 0.601 5.128 4.527 -0.000 0.000 0.309 57 F C -1.460 174.358 175.800 0.031 0.000 1.132 57 F CA -0.707 57.306 58.000 0.022 0.000 0.957 57 F CB 1.542 40.553 39.000 0.017 0.000 1.286 57 F HN -0.287 nan 8.300 nan 0.000 0.440 58 A N 3.145 125.604 122.820 -0.601 0.000 2.876 58 A HA 0.593 4.913 4.320 -0.000 0.000 0.309 58 A C 0.269 177.713 177.584 -0.234 0.000 1.168 58 A CA -0.038 51.848 52.037 -0.252 0.000 0.762 58 A CB 0.048 18.943 19.000 -0.175 0.000 1.262 58 A HN 1.302 nan 8.150 nan 0.000 0.435 59 G N 0.714 109.535 108.800 0.035 0.000 2.345 59 G HA2 0.221 4.181 3.960 -0.000 0.000 0.161 59 G HA3 0.221 4.181 3.960 -0.000 0.000 0.161 59 G C 0.461 175.487 174.900 0.209 0.000 1.656 59 G CA 1.180 46.383 45.100 0.173 0.000 0.940 59 G HN 2.163 nan 8.290 nan 0.000 0.374 60 Y N -0.889 119.474 120.300 0.106 0.000 2.839 60 Y HA 0.036 4.586 4.550 -0.000 0.000 0.035 60 Y C -0.646 175.295 175.900 0.069 0.000 2.136 60 Y CA 0.248 58.410 58.100 0.102 0.000 1.175 60 Y CB -1.217 37.238 38.460 -0.010 0.000 1.861 60 Y HN 0.852 nan 8.280 nan 0.000 0.290 61 K N 4.834 125.258 120.400 0.040 0.000 2.594 61 K HA 0.604 4.924 4.320 -0.000 0.000 0.262 61 K C -1.789 174.838 176.600 0.046 0.000 0.954 61 K CA -0.142 56.039 56.287 -0.176 0.000 0.917 61 K CB 1.102 33.489 32.500 -0.188 0.000 1.343 61 K HN 0.424 nan 8.250 nan 0.000 0.428 62 V N 6.968 126.896 119.914 0.022 0.000 2.529 62 V HA 0.143 4.262 4.120 -0.000 0.000 0.292 62 V C -1.457 174.670 176.094 0.055 0.000 1.028 62 V CA -0.778 61.575 62.300 0.088 0.000 1.074 62 V CB 0.943 32.795 31.823 0.049 0.000 0.958 62 V HN 0.796 nan 8.190 nan 0.000 0.481 63 P HA 0.029 nan 4.420 nan 0.000 0.224 63 P C 0.071 177.466 177.300 0.159 0.000 1.157 63 P CA 0.839 63.997 63.100 0.097 0.000 0.799 63 P CB 0.249 32.005 31.700 0.094 0.000 0.809 64 H N -2.541 116.540 119.070 0.019 0.000 3.155 64 H HA 0.239 4.795 4.556 -0.000 0.000 0.328 64 H C -2.589 172.751 175.328 0.020 0.000 1.059 64 H CA -1.154 54.902 56.048 0.014 0.000 1.378 64 H CB 1.091 30.862 29.762 0.015 0.000 1.998 64 H HN -0.307 nan 8.280 nan 0.000 0.480 65 P HA 0.020 nan 4.420 nan 0.000 0.247 65 P C 0.759 178.036 177.300 -0.040 0.000 1.225 65 P CA 0.635 63.643 63.100 -0.153 0.000 0.768 65 P CB 0.272 31.849 31.700 -0.205 0.000 1.020 66 L N -1.665 119.617 121.223 0.099 0.000 2.200 66 L HA 0.092 4.432 4.340 -0.000 0.000 0.200 66 L C 0.551 177.538 176.870 0.194 0.000 1.072 66 L CA 0.447 55.413 54.840 0.210 0.000 0.787 66 L CB -0.506 41.759 42.059 0.344 0.000 0.957 66 L HN -0.079 nan 8.230 nan 0.000 0.459 67 N N 0.701 119.532 118.700 0.219 0.000 2.452 67 N HA -0.016 4.724 4.740 -0.000 0.000 0.266 67 N C -0.226 175.389 175.510 0.176 0.000 1.175 67 N CA 0.286 53.434 53.050 0.162 0.000 0.945 67 N CB 0.297 38.860 38.487 0.127 0.000 1.063 67 N HN 0.120 nan 8.380 nan 0.000 0.472 68 H N 2.042 121.172 119.070 0.100 0.000 2.799 68 H HA 0.111 4.667 4.556 -0.000 0.000 0.225 68 H C -0.177 175.235 175.328 0.140 0.000 1.904 68 H CA -0.295 55.827 56.048 0.124 0.000 1.344 68 H CB -0.425 29.401 29.762 0.106 0.000 1.744 68 H HN 0.626 nan 8.280 nan 0.000 0.542 69 N N 1.164 119.920 118.700 0.094 0.000 3.574 69 N HA 0.318 5.058 4.740 -0.000 0.000 0.340 69 N C -1.153 174.504 175.510 0.245 0.000 1.650 69 N CA -0.631 52.490 53.050 0.119 0.000 0.762 69 N CB 1.494 40.016 38.487 0.059 0.000 2.206 69 N HN 0.183 nan 8.380 nan 0.000 0.621 70 F N -1.955 118.012 119.950 0.028 0.000 2.780 70 F HA 0.490 5.016 4.527 -0.000 0.000 0.320 70 F C -1.695 174.143 175.800 0.062 0.000 1.118 70 F CA -1.559 56.471 58.000 0.050 0.000 0.964 70 F CB 0.121 39.170 39.000 0.081 0.000 1.249 70 F HN 0.647 nan 8.300 nan 0.000 0.455 71 I N 2.242 122.915 120.570 0.173 0.000 2.924 71 I HA 0.820 4.990 4.170 -0.000 0.000 0.316 71 I C -1.493 174.781 176.117 0.262 0.000 1.014 71 I CA -1.213 60.120 61.300 0.054 0.000 1.106 71 I CB 2.030 40.068 38.000 0.062 0.000 1.311 71 I HN 0.884 nan 8.210 nan 0.000 0.502 72 L N 3.465 124.777 121.223 0.149 0.000 2.580 72 L HA 0.456 4.796 4.340 -0.000 0.000 0.266 72 L C -1.218 175.730 176.870 0.130 0.000 0.955 72 L CA -0.420 54.549 54.840 0.216 0.000 0.886 72 L CB 1.776 43.989 42.059 0.256 0.000 1.263 72 L HN 0.961 nan 8.230 nan 0.000 0.406 73 R N 4.745 125.352 120.500 0.178 0.000 2.393 73 R HA 0.833 5.173 4.340 -0.000 0.000 0.310 73 R C -1.940 174.498 176.300 0.230 0.000 0.968 73 R CA -0.455 55.746 56.100 0.169 0.000 0.867 73 R CB 1.936 32.366 30.300 0.216 0.000 1.124 73 R HN 0.368 nan 8.270 nan 0.000 0.450 74 V N 3.375 123.378 119.914 0.150 0.000 2.709 74 V HA 0.370 4.489 4.120 -0.000 0.000 0.308 74 V C -0.763 175.409 176.094 0.131 0.000 1.062 74 V CA -0.906 61.498 62.300 0.174 0.000 0.901 74 V CB 1.552 33.448 31.823 0.122 0.000 1.003 74 V HN 0.845 nan 8.190 nan 0.000 0.425 75 Q N 2.021 121.922 119.800 0.169 0.000 2.333 75 Q HA 0.743 5.083 4.340 -0.000 0.000 0.267 75 Q C -0.931 175.124 176.000 0.091 0.000 1.012 75 Q CA -0.264 55.594 55.803 0.092 0.000 0.824 75 Q CB 2.096 30.864 28.738 0.049 0.000 1.290 75 Q HN 0.959 nan 8.270 nan 0.000 0.449 76 T N 1.818 116.409 114.554 0.061 0.000 3.874 76 T HA 0.177 4.527 4.350 -0.000 0.000 0.430 76 T C -1.741 172.986 174.700 0.045 0.000 1.090 76 T CA 0.050 62.183 62.100 0.054 0.000 1.046 76 T CB 0.016 68.921 68.868 0.061 0.000 1.313 76 T HN 0.794 nan 8.240 nan 0.000 0.431 77 V N 3.717 123.652 119.914 0.035 0.000 3.434 77 V HA -0.008 4.112 4.120 -0.000 0.000 0.459 77 V C -0.136 175.977 176.094 0.031 0.000 0.681 77 V CA 0.948 63.266 62.300 0.029 0.000 1.967 77 V CB -0.464 31.376 31.823 0.027 0.000 2.417 77 V HN 1.004 nan 8.190 nan 0.000 0.495 78 E N 4.705 124.920 120.200 0.025 0.000 2.731 78 E HA 0.474 4.824 4.350 -0.000 0.000 0.248 78 E C 0.099 176.711 176.600 0.020 0.000 1.084 78 E CA 0.534 56.947 56.400 0.021 0.000 0.776 78 E CB 1.386 31.096 29.700 0.017 0.000 1.404 78 E HN 0.916 nan 8.360 nan 0.000 0.395 79 D N 1.117 121.530 120.400 0.022 0.000 1.502 79 D HA -0.070 4.570 4.640 -0.000 0.000 0.842 79 D C 0.141 176.455 176.300 0.022 0.000 0.381 79 D CA 0.558 54.570 54.000 0.019 0.000 1.367 79 D CB -0.642 40.168 40.800 0.017 0.000 0.980 79 D HN 0.345 nan 8.370 nan 0.000 0.382 80 C N -1.385 117.932 119.300 0.028 0.000 3.268 80 C HA 0.834 5.294 4.460 -0.000 0.000 0.374 80 C C 0.210 175.226 174.990 0.043 0.000 1.126 80 C CA 0.235 59.273 59.018 0.033 0.000 1.162 80 C CB 1.072 28.826 27.740 0.024 0.000 1.503 80 C HN 0.248 nan 8.230 nan 0.000 0.538 81 S N 0.514 116.250 115.700 0.059 0.000 3.624 81 S HA 0.493 4.963 4.470 -0.000 0.000 0.244 81 S C -1.989 172.680 174.600 0.114 0.000 1.115 81 S CA 0.741 58.981 58.200 0.067 0.000 0.820 81 S CB 0.232 63.461 63.200 0.047 0.000 0.964 81 S HN 0.823 nan 8.310 nan 0.000 0.508 82 P HA 0.331 nan 4.420 nan 0.000 0.278 82 P C 0.350 177.768 177.300 0.197 0.000 1.502 82 P CA 0.007 63.196 63.100 0.149 0.000 1.114 82 P CB 0.130 31.911 31.700 0.134 0.000 1.541 83 K N 0.399 120.920 120.400 0.201 0.000 2.442 83 K HA -0.056 4.264 4.320 -0.000 0.000 0.198 83 K C 1.443 178.041 176.600 -0.004 0.000 1.042 83 K CA 1.093 57.403 56.287 0.037 0.000 0.958 83 K CB -0.029 32.207 32.500 -0.440 0.000 0.766 83 K HN 0.109 nan 8.250 nan 0.000 0.474 84 Q N 0.244 120.056 119.800 0.020 0.000 2.391 84 Q HA 0.020 4.360 4.340 -0.000 0.000 0.211 84 Q C 1.921 177.936 176.000 0.026 0.000 0.908 84 Q CA 0.492 56.301 55.803 0.009 0.000 0.920 84 Q CB 0.580 29.320 28.738 0.004 0.000 1.056 84 Q HN 0.170 nan 8.270 nan 0.000 0.523 85 V N 1.654 121.596 119.914 0.046 0.000 2.379 85 V HA -0.224 3.896 4.120 -0.000 0.000 0.245 85 V C 2.249 178.366 176.094 0.039 0.000 1.044 85 V CA 1.674 64.000 62.300 0.043 0.000 1.036 85 V CB -0.764 31.092 31.823 0.055 0.000 0.664 85 V HN 0.461 nan 8.190 nan 0.000 0.453 86 I N -0.391 120.212 120.570 0.054 0.000 2.500 86 I HA -0.083 4.087 4.170 -0.000 0.000 0.252 86 I C 2.184 178.319 176.117 0.030 0.000 1.142 86 I CA 1.437 62.767 61.300 0.049 0.000 1.451 86 I CB -0.206 37.842 38.000 0.080 0.000 1.093 86 I HN 0.113 nan 8.210 nan 0.000 0.430 87 V N 1.915 121.843 119.914 0.024 0.000 2.323 87 V HA -0.208 3.912 4.120 -0.000 0.000 0.244 87 V C 2.188 178.286 176.094 0.007 0.000 1.041 87 V CA 2.120 64.426 62.300 0.010 0.000 1.025 87 V CB -1.008 30.814 31.823 -0.002 0.000 0.656 87 V HN 0.356 nan 8.190 nan 0.000 0.451 88 D N 0.447 120.852 120.400 0.009 0.000 2.228 88 D HA -0.152 4.488 4.640 -0.000 0.000 0.203 88 D C 2.094 178.397 176.300 0.005 0.000 0.988 88 D CA 1.609 55.613 54.000 0.007 0.000 0.864 88 D CB -0.195 40.611 40.800 0.009 0.000 0.928 88 D HN 0.462 nan 8.370 nan 0.000 0.469 89 A N 0.742 123.565 122.820 0.004 0.000 1.840 89 A HA 0.098 4.417 4.320 -0.000 0.000 0.214 89 A C 2.326 179.905 177.584 -0.008 0.000 1.198 89 A CA 1.922 53.956 52.037 -0.006 0.000 0.608 89 A CB -1.010 17.986 19.000 -0.007 0.000 0.839 89 A HN 0.199 nan 8.150 nan 0.000 0.443 90 A N -0.065 122.754 122.820 -0.001 0.000 1.903 90 A HA -0.265 4.055 4.320 -0.000 0.000 0.219 90 A C 2.127 179.713 177.584 0.003 0.000 1.191 90 A CA 2.211 54.248 52.037 -0.001 0.000 0.638 90 A CB -0.575 18.429 19.000 0.006 0.000 0.823 90 A HN 0.557 nan 8.150 nan 0.000 0.451 91 K N -0.728 119.676 120.400 0.006 0.000 2.026 91 K HA -0.119 4.201 4.320 -0.000 0.000 0.208 91 K C 2.395 179.005 176.600 0.016 0.000 1.048 91 K CA 1.418 57.711 56.287 0.009 0.000 0.929 91 K CB -0.263 32.241 32.500 0.007 0.000 0.713 91 K HN 0.475 nan 8.250 nan 0.000 0.439 92 S N 0.695 116.403 115.700 0.013 0.000 2.469 92 S HA -0.051 4.419 4.470 -0.000 0.000 0.238 92 S C 1.701 176.323 174.600 0.036 0.000 0.998 92 S CA 0.662 58.875 58.200 0.021 0.000 0.957 92 S CB -0.050 63.153 63.200 0.005 0.000 0.764 92 S HN 0.175 nan 8.310 nan 0.000 0.514 93 L N 1.154 122.389 121.223 0.019 0.000 2.116 93 L HA 0.082 4.422 4.340 -0.000 0.000 0.200 93 L C 2.435 179.344 176.870 0.065 0.000 1.084 93 L CA 1.282 56.138 54.840 0.026 0.000 0.766 93 L CB -0.792 41.258 42.059 -0.014 0.000 0.930 93 L HN 0.394 nan 8.230 nan 0.000 0.453 94 I N -1.900 118.691 120.570 0.036 0.000 2.181 94 I HA -0.361 3.809 4.170 -0.000 0.000 0.247 94 I C 2.537 178.678 176.117 0.040 0.000 1.081 94 I CA 2.215 63.534 61.300 0.031 0.000 1.340 94 I CB -1.167 36.843 38.000 0.017 0.000 1.036 94 I HN 0.276 nan 8.210 nan 0.000 0.417 95 T N -0.344 114.239 114.554 0.048 0.000 2.904 95 T HA -0.229 4.121 4.350 -0.000 0.000 0.267 95 T C 1.896 176.630 174.700 0.058 0.000 1.059 95 T CA 1.737 63.863 62.100 0.042 0.000 1.137 95 T CB -0.534 68.356 68.868 0.036 0.000 0.879 95 T HN 0.706 nan 8.240 nan 0.000 0.467 96 H N -0.162 118.905 119.070 -0.005 0.000 2.495 96 H HA 0.213 4.769 4.556 -0.000 0.000 0.287 96 H C 2.032 177.357 175.328 -0.006 0.000 1.033 96 H CA 0.934 56.980 56.048 -0.004 0.000 1.307 96 H CB -0.161 29.596 29.762 -0.007 0.000 1.401 96 H HN 0.304 nan 8.280 nan 0.000 0.555 97 L N 0.184 121.470 121.223 0.106 0.000 1.988 97 L HA -0.129 4.211 4.340 -0.000 0.000 0.207 97 L C 2.392 179.243 176.870 -0.032 0.000 1.071 97 L CA 1.649 56.515 54.840 0.043 0.000 0.744 97 L CB -0.536 41.550 42.059 0.044 0.000 0.893 97 L HN 0.421 nan 8.230 nan 0.000 0.433 98 E N 0.161 120.349 120.200 -0.020 0.000 2.147 98 E HA -0.289 4.061 4.350 -0.000 0.000 0.199 98 E C 1.967 178.541 176.600 -0.043 0.000 1.005 98 E CA 1.345 57.732 56.400 -0.023 0.000 0.810 98 E CB -0.059 29.634 29.700 -0.010 0.000 0.736 98 E HN 0.449 nan 8.360 nan 0.000 0.460 99 E N -0.012 120.134 120.200 -0.090 0.000 2.208 99 E HA -0.241 4.109 4.350 -0.000 0.000 0.202 99 E C 2.200 178.744 176.600 -0.092 0.000 1.014 99 E CA 1.589 57.916 56.400 -0.121 0.000 0.819 99 E CB -0.255 29.295 29.700 -0.249 0.000 0.735 99 E HN 0.532 nan 8.360 nan 0.000 0.469 100 I N -2.179 118.337 120.570 -0.090 0.000 3.339 100 I HA 0.034 4.204 4.170 -0.000 0.000 0.285 100 I C 2.230 178.371 176.117 0.039 0.000 1.201 100 I CA 0.246 61.532 61.300 -0.024 0.000 1.434 100 I CB -0.029 37.945 38.000 -0.044 0.000 1.152 100 I HN -0.184 nan 8.210 nan 0.000 0.443 101 K N 1.551 121.955 120.400 0.007 0.000 2.211 101 K HA -0.099 4.221 4.320 -0.000 0.000 0.204 101 K C 1.749 178.402 176.600 0.087 0.000 1.047 101 K CA 1.851 58.157 56.287 0.032 0.000 0.935 101 K CB 0.051 32.550 32.500 -0.002 0.000 0.728 101 K HN 0.393 nan 8.250 nan 0.000 0.452 102 V N 1.224 121.174 119.914 0.059 0.000 2.426 102 V HA -0.143 3.977 4.120 -0.000 0.000 0.242 102 V C 1.629 177.771 176.094 0.079 0.000 1.036 102 V CA 1.692 64.026 62.300 0.056 0.000 1.044 102 V CB -0.645 31.192 31.823 0.024 0.000 0.688 102 V HN 0.411 nan 8.190 nan 0.000 0.462 103 N N -0.114 118.633 118.700 0.079 0.000 2.137 103 N HA -0.230 4.510 4.740 -0.000 0.000 0.190 103 N C 1.829 177.425 175.510 0.142 0.000 1.017 103 N CA 1.523 54.625 53.050 0.088 0.000 0.859 103 N CB -0.236 38.294 38.487 0.072 0.000 1.002 103 N HN 0.416 nan 8.380 nan 0.000 0.428 104 F N 1.769 121.740 119.950 0.035 0.000 2.051 104 F HA -0.030 4.497 4.527 -0.000 0.000 0.296 104 F C 2.221 178.076 175.800 0.093 0.000 1.122 104 F CA 1.231 59.274 58.000 0.072 0.000 1.201 104 F CB -0.115 38.911 39.000 0.044 0.000 0.978 104 F HN -0.045 nan 8.300 nan 0.000 0.472 105 M N -0.235 119.464 119.600 0.165 0.000 2.632 105 M HA -0.114 4.366 4.480 -0.000 0.000 0.256 105 M C 1.989 178.312 176.300 0.039 0.000 1.080 105 M CA 1.094 56.425 55.300 0.051 0.000 1.084 105 M CB -1.033 31.596 32.600 0.049 0.000 1.439 105 M HN 0.260 nan 8.290 nan 0.000 0.509 106 R N 0.091 120.617 120.500 0.044 0.000 2.103 106 R HA -0.014 4.326 4.340 -0.000 0.000 0.212 106 R C 1.811 178.125 176.300 0.023 0.000 1.107 106 R CA 0.677 56.797 56.100 0.033 0.000 1.025 106 R CB 0.269 30.588 30.300 0.031 0.000 0.929 106 R HN 0.288 nan 8.270 nan 0.000 0.456 107 E N -0.790 119.412 120.200 0.003 0.000 2.442 107 E HA -0.103 4.247 4.350 -0.000 0.000 0.195 107 E C 1.061 177.627 176.600 -0.057 0.000 1.030 107 E CA 0.034 56.418 56.400 -0.027 0.000 0.869 107 E CB 0.059 29.742 29.700 -0.029 0.000 0.857 107 E HN 0.323 nan 8.360 nan 0.000 0.505 108 W N 1.891 123.019 121.300 -0.286 0.000 2.309 108 W HA -0.182 4.478 4.660 -0.000 0.000 0.326 108 W C 1.799 178.216 176.519 -0.170 0.000 1.222 108 W CA 1.956 59.113 57.345 -0.315 0.000 1.237 108 W CB -0.169 29.048 29.460 -0.406 0.000 1.180 108 W HN 0.039 nan 8.180 nan 0.000 0.456 109 E N -0.070 120.292 120.200 0.270 0.000 2.331 109 E HA -0.247 4.102 4.350 -0.000 0.000 0.199 109 E C 1.882 178.484 176.600 0.004 0.000 1.008 109 E CA 1.074 57.571 56.400 0.162 0.000 0.843 109 E CB -0.448 29.358 29.700 0.177 0.000 0.761 109 E HN 0.254 nan 8.360 nan 0.000 0.507 110 L N 0.739 121.950 121.223 -0.021 0.000 2.179 110 L HA -0.076 4.264 4.340 -0.000 0.000 0.208 110 L C 1.373 178.191 176.870 -0.088 0.000 1.096 110 L CA 1.473 56.286 54.840 -0.044 0.000 0.779 110 L CB 0.296 42.337 42.059 -0.030 0.000 0.922 110 L HN -0.184 nan 8.230 nan 0.000 0.443 111 K N -1.222 119.087 120.400 -0.151 0.000 2.399 111 K HA 0.244 4.564 4.320 -0.000 0.000 0.204 111 K C 1.298 177.747 176.600 -0.252 0.000 1.023 111 K CA 0.068 56.245 56.287 -0.182 0.000 1.127 111 K CB 0.420 32.805 32.500 -0.191 0.000 0.856 111 K HN 0.237 nan 8.250 nan 0.000 0.514 112 M N -0.031 119.412 119.600 -0.263 0.000 2.514 112 M HA 0.177 4.657 4.480 -0.000 0.000 0.258 112 M C 1.630 177.844 176.300 -0.142 0.000 1.119 112 M CA 0.689 55.825 55.300 -0.274 0.000 1.111 112 M CB -0.067 32.364 32.600 -0.280 0.000 1.390 112 M HN 0.039 nan 8.290 nan 0.000 0.475 113 I N -0.338 120.172 120.570 -0.100 0.000 2.480 113 I HA -0.176 3.994 4.170 -0.000 0.000 0.251 113 I C 2.135 178.215 176.117 -0.062 0.000 1.124 113 I CA 1.012 62.275 61.300 -0.062 0.000 1.444 113 I CB -0.441 37.534 38.000 -0.041 0.000 1.098 113 I HN 0.231 nan 8.210 nan 0.000 0.428 114 S N 0.646 116.301 115.700 -0.074 0.000 2.474 114 S HA -0.021 4.449 4.470 -0.000 0.000 0.235 114 S C 1.223 175.785 174.600 -0.063 0.000 0.997 114 S CA 0.284 58.446 58.200 -0.063 0.000 0.949 114 S CB -0.638 62.523 63.200 -0.065 0.000 0.766 114 S HN 0.245 nan 8.310 nan 0.000 0.517 115 V N 2.435 122.302 119.914 -0.078 0.000 2.847 115 V HA 0.292 4.412 4.120 -0.000 0.000 0.364 115 V C 0.240 176.301 176.094 -0.054 0.000 1.374 115 V CA -0.489 61.769 62.300 -0.070 0.000 1.542 115 V CB -2.020 29.747 31.823 -0.092 0.000 1.471 115 V HN 0.464 nan 8.190 nan 0.000 0.557 116 E N 0.414 120.589 120.200 -0.042 0.000 8.774 116 E HA -0.192 4.158 4.350 -0.000 0.000 0.169 116 E C 0.753 177.336 176.600 -0.029 0.000 1.453 116 E CA 0.656 57.038 56.400 -0.031 0.000 2.527 116 E CB -0.953 28.733 29.700 -0.025 0.000 1.274 116 E HN 0.599 nan 8.360 nan 0.000 0.438 117 G N -0.989 107.800 108.800 -0.018 0.000 3.495 117 G HA2 0.578 4.538 3.960 -0.000 0.000 0.178 117 G HA3 0.578 4.538 3.960 -0.000 0.000 0.178 117 G C -0.512 174.385 174.900 -0.005 0.000 1.262 117 G CA 0.328 45.421 45.100 -0.011 0.000 1.096 117 G HN 0.692 nan 8.290 nan 0.000 0.727 118 V N -1.162 118.751 119.914 -0.001 0.000 6.094 118 V HA 0.870 4.990 4.120 -0.000 0.000 0.284 118 V C -1.187 174.908 176.094 0.003 0.000 1.600 118 V CA -0.191 62.108 62.300 -0.002 0.000 0.675 118 V CB 1.588 33.409 31.823 -0.003 0.000 1.453 118 V HN 0.834 nan 8.190 nan 0.000 0.402 119 E N 0.000 120.201 120.200 0.002 0.000 2.725 119 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 119 E CA 0.000 56.403 56.400 0.005 0.000 0.976 119 E CB 0.000 29.704 29.700 0.007 0.000 0.812 119 E HN 0.000 nan 8.360 nan 0.000 0.440