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 1iao_1_A DATA FIRST_RESID 1 DATA SEQUENCE EADHVGFYGT TVYQSPGDIG QYTHEFDGDE LFYVDLDKKK TVWRLPEFGQ DATA SEQUENCE LILFEPQGGL QNIAAEKHNL GILTKRSNFT PATNEAPQAT VFPKSPVLLG DATA SEQUENCE QPNTLIcFVD NIFPPVINIT WLRNSKSVTD GVYETSFLVN RDHSFHKLSY DATA SEQUENCE LTFIPSDDDI YDcKVEHWGL EEPVLKHW 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.536 176.600 -0.107 0.000 1.382 1 E CA 0.000 56.383 56.400 -0.028 0.000 0.976 1 E CB 0.000 29.710 29.700 0.017 0.000 0.812 2 A N 0.715 123.383 122.820 -0.253 0.000 2.347 2 A HA 0.588 4.908 4.320 0.000 0.000 0.301 2 A C -1.349 175.938 177.584 -0.495 0.000 1.163 2 A CA -0.497 51.352 52.037 -0.313 0.000 0.860 2 A CB 0.645 19.476 19.000 -0.281 0.000 1.367 2 A HN 0.311 nan 8.150 nan 0.000 0.461 3 D N 1.290 121.479 120.400 -0.351 0.000 2.424 3 D HA 0.468 5.108 4.640 0.000 0.000 0.244 3 D C -0.578 175.490 176.300 -0.388 0.000 1.134 3 D CA 1.098 54.930 54.000 -0.280 0.000 0.881 3 D CB 0.188 40.889 40.800 -0.166 0.000 1.191 3 D HN 0.372 nan 8.370 nan 0.000 0.445 4 H N -0.438 118.550 119.070 -0.137 0.000 2.894 4 H HA 0.539 5.095 4.556 0.000 0.000 0.367 4 H C -1.028 174.111 175.328 -0.314 0.000 1.144 4 H CA -0.792 55.087 56.048 -0.282 0.000 1.180 4 H CB 1.733 31.447 29.762 -0.080 0.000 1.758 4 H HN 0.120 nan 8.280 nan 0.000 0.541 5 V N 1.930 121.590 119.914 -0.424 0.000 2.623 5 V HA 0.803 4.923 4.120 0.000 0.000 0.304 5 V C -0.421 175.293 176.094 -0.633 0.000 1.054 5 V CA -0.287 61.760 62.300 -0.421 0.000 0.882 5 V CB 1.651 33.197 31.823 -0.461 0.000 1.002 5 V HN 0.876 nan 8.190 nan 0.000 0.424 6 G N 5.244 113.781 108.800 -0.439 0.000 2.367 6 G HA2 0.641 4.601 3.960 0.000 0.000 0.314 6 G HA3 0.641 4.601 3.960 0.000 0.000 0.314 6 G C -1.237 173.139 174.900 -0.874 0.000 1.130 6 G CA -0.381 44.252 45.100 -0.778 0.000 0.864 6 G HN 0.543 nan 8.290 nan 0.000 0.486 7 F N 2.025 121.408 119.950 -0.944 0.000 2.359 7 F HA 0.372 4.899 4.527 0.000 0.000 0.370 7 F C -1.000 174.358 175.800 -0.737 0.000 1.077 7 F CA -1.742 55.884 58.000 -0.623 0.000 1.136 7 F CB 1.049 39.830 39.000 -0.366 0.000 1.387 7 F HN 0.288 nan 8.300 nan 0.000 0.468 8 Y N 0.661 120.801 120.300 -0.266 0.000 2.575 8 Y HA 0.585 5.136 4.550 0.000 0.000 0.326 8 Y C 0.922 176.580 175.900 -0.404 0.000 0.979 8 Y CA -1.612 56.039 58.100 -0.749 0.000 1.286 8 Y CB 1.483 39.746 38.460 -0.329 0.000 1.093 8 Y HN 0.696 nan 8.280 nan 0.000 0.501 9 G N 0.573 109.195 108.800 -0.298 0.000 2.370 9 G HA2 -0.201 3.759 3.960 0.000 0.000 0.174 9 G HA3 -0.201 3.759 3.960 0.000 0.000 0.174 9 G C -0.065 174.667 174.900 -0.279 0.000 1.002 9 G CA -0.503 44.603 45.100 0.011 0.000 0.730 9 G HN 0.459 nan 8.290 nan 0.000 0.497 10 T N 2.655 116.946 114.554 -0.440 0.000 2.778 10 T HA 0.421 4.771 4.350 0.000 0.000 0.282 10 T C 0.194 174.686 174.700 -0.346 0.000 0.983 10 T CA 1.307 63.188 62.100 -0.366 0.000 1.193 10 T CB 0.808 69.467 68.868 -0.348 0.000 0.938 10 T HN 0.312 nan 8.240 nan 0.000 0.523 11 T N 3.213 117.705 114.554 -0.103 0.000 2.861 11 T HA 0.607 4.957 4.350 0.000 0.000 0.287 11 T C -0.321 174.449 174.700 0.116 0.000 1.003 11 T CA -0.694 61.451 62.100 0.075 0.000 0.977 11 T CB 1.609 70.593 68.868 0.193 0.000 0.996 11 T HN 0.402 nan 8.240 nan 0.000 0.448 12 V N 2.619 122.631 119.914 0.165 0.000 2.876 12 V HA 0.685 4.805 4.120 0.000 0.000 0.312 12 V C -1.563 174.646 176.094 0.193 0.000 1.085 12 V CA -0.943 61.448 62.300 0.151 0.000 0.945 12 V CB 2.033 33.891 31.823 0.057 0.000 1.017 12 V HN 0.900 nan 8.190 nan 0.000 0.428 13 Y N 1.842 122.154 120.300 0.020 0.000 2.442 13 Y HA 0.528 5.078 4.550 0.000 0.000 0.330 13 Y C -0.560 175.332 175.900 -0.014 0.000 1.100 13 Y CA -0.417 57.687 58.100 0.006 0.000 1.034 13 Y CB 2.208 40.689 38.460 0.034 0.000 1.285 13 Y HN 0.672 nan 8.280 nan 0.000 0.440 14 Q N 2.755 122.358 119.800 -0.328 0.000 2.353 14 Q HA 0.378 4.718 4.340 0.000 0.000 0.268 14 Q C 0.005 175.922 176.000 -0.139 0.000 1.045 14 Q CA -0.674 55.023 55.803 -0.176 0.000 0.811 14 Q CB 2.534 31.130 28.738 -0.237 0.000 1.305 14 Q HN 0.757 nan 8.270 nan 0.000 0.447 15 S N 1.839 117.540 115.700 0.001 0.000 2.335 15 S HA 0.026 4.496 4.470 0.000 0.000 0.216 15 S C -1.643 172.969 174.600 0.020 0.000 1.032 15 S CA 0.800 59.029 58.200 0.050 0.000 1.000 15 S CB -0.362 62.884 63.200 0.077 0.000 0.928 15 S HN 0.495 nan 8.310 nan 0.000 0.434 16 P HA 0.402 nan 4.420 nan 0.000 0.280 16 P C 0.132 177.421 177.300 -0.019 0.000 1.300 16 P CA 0.393 63.498 63.100 0.009 0.000 0.785 16 P CB 0.742 32.449 31.700 0.011 0.000 0.874 17 G N 2.641 111.426 108.800 -0.025 0.000 2.485 17 G HA2 -0.170 3.790 3.960 0.000 0.000 0.181 17 G HA3 -0.170 3.790 3.960 0.000 0.000 0.181 17 G C -0.089 174.759 174.900 -0.087 0.000 0.999 17 G CA -0.203 44.866 45.100 -0.052 0.000 0.721 17 G HN 0.418 nan 8.290 nan 0.000 0.486 18 D N -0.111 120.225 120.400 -0.106 0.000 2.701 18 D HA -0.165 4.475 4.640 0.000 0.000 0.235 18 D C 0.346 176.422 176.300 -0.373 0.000 1.155 18 D CA 1.208 55.118 54.000 -0.150 0.000 0.649 18 D CB -0.704 40.146 40.800 0.083 0.000 1.050 18 D HN 0.596 nan 8.370 nan 0.000 0.425 19 I N 0.575 120.848 120.570 -0.494 0.000 2.342 19 I HA 0.542 4.712 4.170 0.000 0.000 0.291 19 I C 0.897 176.644 176.117 -0.616 0.000 1.010 19 I CA 0.166 61.219 61.300 -0.411 0.000 1.308 19 I CB 0.920 38.752 38.000 -0.279 0.000 1.400 19 I HN 0.135 nan 8.210 nan 0.000 0.488 20 G N 6.580 115.174 108.800 -0.344 0.000 2.694 20 G HA2 0.621 4.581 3.960 0.000 0.000 0.290 20 G HA3 0.621 4.581 3.960 0.000 0.000 0.290 20 G C -1.623 173.301 174.900 0.041 0.000 1.386 20 G CA -0.473 44.546 45.100 -0.134 0.000 0.872 20 G HN 0.668 nan 8.290 nan 0.000 0.475 21 Q N -1.240 118.641 119.800 0.135 0.000 2.482 21 Q HA 0.657 4.997 4.340 0.000 0.000 0.286 21 Q C -2.492 173.675 176.000 0.278 0.000 1.007 21 Q CA -1.018 54.895 55.803 0.183 0.000 0.801 21 Q CB 2.681 31.480 28.738 0.101 0.000 1.455 21 Q HN 0.696 nan 8.270 nan 0.000 0.398 22 Y N 1.223 121.638 120.300 0.191 0.000 2.441 22 Y HA 0.642 5.192 4.550 0.000 0.000 0.334 22 Y C -1.473 174.550 175.900 0.204 0.000 1.061 22 Y CA 0.282 58.501 58.100 0.198 0.000 1.032 22 Y CB 2.305 40.899 38.460 0.224 0.000 1.266 22 Y HN 0.965 nan 8.280 nan 0.000 0.441 23 T N 1.033 115.439 114.554 -0.246 0.000 2.754 23 T HA 0.619 4.969 4.350 0.000 0.000 0.296 23 T C -1.944 172.604 174.700 -0.252 0.000 1.205 23 T CA -0.805 61.218 62.100 -0.128 0.000 1.009 23 T CB 2.160 71.003 68.868 -0.041 0.000 1.368 23 T HN 0.639 nan 8.240 nan 0.000 0.509 24 H N -0.218 118.449 119.070 -0.671 0.000 2.856 24 H HA 0.648 5.205 4.556 0.000 0.000 0.355 24 H C -0.926 174.215 175.328 -0.313 0.000 1.079 24 H CA -0.538 55.171 56.048 -0.564 0.000 1.240 24 H CB 1.812 30.935 29.762 -1.064 0.000 1.701 24 H HN 0.838 nan 8.280 nan 0.000 0.527 25 E N 1.901 122.088 120.200 -0.022 0.000 2.416 25 E HA 0.499 4.849 4.350 0.000 0.000 0.273 25 E C -1.414 175.230 176.600 0.074 0.000 0.935 25 E CA -1.088 55.349 56.400 0.063 0.000 0.784 25 E CB 2.830 32.589 29.700 0.099 0.000 1.301 25 E HN 0.212 nan 8.360 nan 0.000 0.454 26 F N 1.408 121.315 119.950 -0.072 0.000 2.562 26 F HA 0.259 4.786 4.527 0.000 0.000 0.319 26 F C -0.952 174.773 175.800 -0.126 0.000 1.154 26 F CA -0.851 57.074 58.000 -0.126 0.000 0.931 26 F CB 1.148 40.152 39.000 0.007 0.000 1.198 26 F HN 0.476 nan 8.300 nan 0.000 0.444 27 D N 4.390 124.346 120.400 -0.740 0.000 2.689 27 D HA -0.155 4.486 4.640 0.000 0.000 0.237 27 D C 1.254 177.416 176.300 -0.230 0.000 1.148 27 D CA 1.867 55.564 54.000 -0.505 0.000 0.656 27 D CB -1.116 39.428 40.800 -0.427 0.000 1.050 27 D HN 1.278 nan 8.370 nan 0.000 0.426 28 G N -0.536 108.130 108.800 -0.224 0.000 2.189 28 G HA2 -0.313 3.647 3.960 0.000 0.000 0.267 28 G HA3 -0.313 3.647 3.960 0.000 0.000 0.267 28 G C -0.170 174.774 174.900 0.073 0.000 0.975 28 G CA 0.499 45.583 45.100 -0.026 0.000 0.644 28 G HN 0.496 nan 8.290 nan 0.000 0.537 29 D N 0.554 120.995 120.400 0.069 0.000 2.217 29 D HA 0.393 5.033 4.640 0.000 0.000 0.243 29 D C 0.355 176.746 176.300 0.151 0.000 1.054 29 D CA -0.402 53.678 54.000 0.132 0.000 0.838 29 D CB 1.460 42.353 40.800 0.154 0.000 1.162 29 D HN 0.498 nan 8.370 nan 0.000 0.472 30 E N 2.867 123.153 120.200 0.144 0.000 2.328 30 E HA 0.004 4.354 4.350 0.000 0.000 0.265 30 E C 0.622 177.318 176.600 0.159 0.000 1.057 30 E CA -0.180 56.293 56.400 0.123 0.000 0.916 30 E CB 0.425 30.201 29.700 0.127 0.000 0.993 30 E HN 0.437 nan 8.360 nan 0.000 0.446 31 L N 4.839 126.119 121.223 0.096 0.000 2.007 31 L HA 0.044 4.384 4.340 0.000 0.000 0.205 31 L C 0.576 177.521 176.870 0.125 0.000 1.073 31 L CA 0.875 55.833 54.840 0.196 0.000 0.744 31 L CB -0.262 41.838 42.059 0.067 0.000 0.898 31 L HN 0.622 nan 8.230 nan 0.000 0.435 32 F N -2.468 117.430 119.950 -0.087 0.000 2.817 32 F HA 0.507 5.035 4.527 0.000 0.000 0.317 32 F C -1.097 174.666 175.800 -0.063 0.000 1.168 32 F CA -2.038 55.807 58.000 -0.259 0.000 0.911 32 F CB 0.810 39.189 39.000 -1.035 0.000 1.337 32 F HN -0.025 nan 8.300 nan 0.000 0.464 33 Y N -0.611 119.870 120.300 0.302 0.000 2.576 33 Y HA 0.856 5.406 4.550 0.000 0.000 0.346 33 Y C -2.034 174.058 175.900 0.320 0.000 1.018 33 Y CA -1.990 56.282 58.100 0.286 0.000 1.050 33 Y CB 1.547 40.099 38.460 0.153 0.000 1.280 33 Y HN 0.578 nan 8.280 nan 0.000 0.474 34 V N 2.552 122.660 119.914 0.323 0.000 2.347 34 V HA 0.155 4.275 4.120 0.000 0.000 0.280 34 V C -0.675 175.519 176.094 0.167 0.000 1.021 34 V CA -0.636 61.725 62.300 0.102 0.000 0.847 34 V CB 1.040 32.960 31.823 0.162 0.000 0.990 34 V HN 0.878 nan 8.190 nan 0.000 0.444 35 D N 4.160 124.576 120.400 0.027 0.000 2.363 35 D HA 0.122 4.762 4.640 0.000 0.000 0.263 35 D C 1.028 177.401 176.300 0.120 0.000 1.258 35 D CA 0.138 54.238 54.000 0.167 0.000 0.907 35 D CB 0.730 41.594 40.800 0.107 0.000 1.107 35 D HN 0.451 nan 8.370 nan 0.000 0.495 36 L N 2.880 124.195 121.223 0.153 0.000 2.068 36 L HA -0.028 4.312 4.340 0.000 0.000 0.204 36 L C 1.556 178.477 176.870 0.084 0.000 1.076 36 L CA 0.583 55.493 54.840 0.116 0.000 0.753 36 L CB -0.304 41.841 42.059 0.143 0.000 0.910 36 L HN 0.411 nan 8.230 nan 0.000 0.439 37 D N 0.403 120.853 120.400 0.083 0.000 2.309 37 D HA -0.130 4.510 4.640 0.000 0.000 0.212 37 D C 1.578 177.908 176.300 0.049 0.000 0.968 37 D CA 1.234 55.271 54.000 0.061 0.000 0.882 37 D CB 0.093 40.925 40.800 0.053 0.000 0.918 37 D HN 0.212 nan 8.370 nan 0.000 0.503 38 K N -0.343 120.088 120.400 0.051 0.000 2.447 38 K HA 0.168 4.488 4.320 0.000 0.000 0.205 38 K C -0.348 176.264 176.600 0.021 0.000 1.059 38 K CA -0.193 56.115 56.287 0.035 0.000 1.065 38 K CB 0.814 33.336 32.500 0.037 0.000 0.885 38 K HN -0.142 nan 8.250 nan 0.000 0.545 39 K N 0.973 121.387 120.400 0.023 0.000 3.148 39 K HA -0.238 4.082 4.320 0.000 0.000 0.267 39 K C -0.729 175.857 176.600 -0.024 0.000 0.996 39 K CA 0.770 57.057 56.287 -0.000 0.000 0.737 39 K CB -1.182 31.312 32.500 -0.010 0.000 1.308 39 K HN 0.075 nan 8.250 nan 0.000 0.470 40 K N 0.022 120.405 120.400 -0.028 0.000 2.498 40 K HA 0.246 4.566 4.320 0.000 0.000 0.254 40 K C -0.846 175.683 176.600 -0.118 0.000 0.933 40 K CA -0.502 55.750 56.287 -0.059 0.000 0.806 40 K CB 1.846 34.324 32.500 -0.036 0.000 1.301 40 K HN -0.005 nan 8.250 nan 0.000 0.432 41 T N 2.220 116.687 114.554 -0.146 0.000 2.752 41 T HA 0.174 4.524 4.350 0.000 0.000 0.295 41 T C -0.639 173.886 174.700 -0.291 0.000 0.923 41 T CA -0.225 61.701 62.100 -0.289 0.000 1.112 41 T CB 0.195 68.853 68.868 -0.351 0.000 0.884 41 T HN 0.167 nan 8.240 nan 0.000 0.525 42 V N 5.686 125.302 119.914 -0.497 0.000 2.304 42 V HA 0.245 4.365 4.120 0.000 0.000 0.269 42 V C -0.321 175.672 176.094 -0.169 0.000 1.036 42 V CA -1.113 60.960 62.300 -0.378 0.000 0.840 42 V CB 0.115 31.481 31.823 -0.761 0.000 1.036 42 V HN 0.837 nan 8.190 nan 0.000 0.466 43 W N 4.172 125.520 121.300 0.080 0.000 2.303 43 W HA 0.338 4.998 4.660 0.000 0.000 0.318 43 W C 1.606 178.251 176.519 0.211 0.000 1.362 43 W CA -0.259 57.220 57.345 0.223 0.000 1.234 43 W CB 0.449 30.029 29.460 0.199 0.000 1.248 43 W HN 0.506 nan 8.180 nan 0.000 0.546 44 R N 1.593 122.347 120.500 0.424 0.000 2.092 44 R HA -0.051 4.289 4.340 0.000 0.000 0.231 44 R C 0.143 176.553 176.300 0.184 0.000 1.119 44 R CA 1.009 57.290 56.100 0.301 0.000 0.970 44 R CB -0.143 30.308 30.300 0.251 0.000 0.864 44 R HN 0.308 nan 8.270 nan 0.000 0.440 45 L N 1.674 123.007 121.223 0.183 0.000 2.283 45 L HA 0.335 4.675 4.340 0.000 0.000 0.281 45 L C -1.898 175.020 176.870 0.079 0.000 1.033 45 L CA -2.420 52.369 54.840 -0.085 0.000 0.848 45 L CB 1.749 43.392 42.059 -0.693 0.000 1.226 45 L HN -0.026 nan 8.230 nan 0.000 0.429 46 P HA -0.226 nan 4.420 nan 0.000 0.215 46 P C 1.173 178.477 177.300 0.007 0.000 1.157 46 P CA 1.293 64.443 63.100 0.083 0.000 0.874 46 P CB 0.218 31.951 31.700 0.055 0.000 0.790 47 E N -1.556 118.634 120.200 -0.016 0.000 2.219 47 E HA -0.221 4.129 4.350 0.000 0.000 0.198 47 E C 1.519 178.176 176.600 0.095 0.000 0.998 47 E CA 1.065 57.471 56.400 0.011 0.000 0.818 47 E CB -1.049 28.655 29.700 0.005 0.000 0.741 47 E HN 0.154 nan 8.360 nan 0.000 0.477 48 F N 1.555 121.411 119.950 -0.157 0.000 2.187 48 F HA 0.159 4.686 4.527 0.000 0.000 0.295 48 F C 2.606 177.878 175.800 -0.880 0.000 1.091 48 F CA 0.995 58.803 58.000 -0.321 0.000 1.308 48 F CB -1.038 37.937 39.000 -0.042 0.000 1.030 48 F HN 0.154 nan 8.300 nan 0.000 0.487 49 G N -0.937 107.364 108.800 -0.833 0.000 2.708 49 G HA2 -0.155 3.805 3.960 0.000 0.000 0.210 49 G HA3 -0.155 3.805 3.960 0.000 0.000 0.210 49 G C 1.320 175.846 174.900 -0.623 0.000 1.141 49 G CA 0.243 44.454 45.100 -1.480 0.000 0.788 49 G HN 0.389 nan 8.290 nan 0.000 0.531 50 Q N -1.338 118.242 119.800 -0.366 0.000 2.319 50 Q HA 0.312 4.652 4.340 0.000 0.000 0.209 50 Q C 1.524 177.413 176.000 -0.186 0.000 0.884 50 Q CA -0.122 55.559 55.803 -0.205 0.000 0.938 50 Q CB 0.479 29.150 28.738 -0.112 0.000 1.098 50 Q HN 0.376 nan 8.270 nan 0.000 0.517 51 L N -0.395 120.681 121.223 -0.244 0.000 2.817 51 L HA 0.418 4.758 4.340 0.000 0.000 0.248 51 L C -0.223 176.518 176.870 -0.215 0.000 1.133 51 L CA 0.147 54.873 54.840 -0.190 0.000 0.935 51 L CB 1.321 43.288 42.059 -0.153 0.000 1.266 51 L HN 0.005 nan 8.230 nan 0.000 0.535 52 I N -0.271 120.110 120.570 -0.315 0.000 2.722 52 I HA 0.628 4.798 4.170 0.000 0.000 0.295 52 I C -1.546 174.483 176.117 -0.146 0.000 1.161 52 I CA -0.733 60.442 61.300 -0.208 0.000 1.032 52 I CB 1.806 39.693 38.000 -0.188 0.000 1.244 52 I HN 0.063 nan 8.210 nan 0.000 0.421 53 L N 3.848 125.099 121.223 0.047 0.000 2.362 53 L HA 0.992 5.332 4.340 0.000 0.000 0.271 53 L C -1.259 175.752 176.870 0.235 0.000 1.002 53 L CA -0.733 54.189 54.840 0.136 0.000 0.818 53 L CB 1.902 43.971 42.059 0.017 0.000 1.298 53 L HN 1.024 nan 8.230 nan 0.000 0.420 54 F N 2.697 122.678 119.950 0.052 0.000 2.612 54 F HA 0.513 5.040 4.527 0.000 0.000 0.332 54 F C -0.464 175.229 175.800 -0.178 0.000 1.167 54 F CA -0.390 57.542 58.000 -0.114 0.000 0.970 54 F CB 1.347 40.104 39.000 -0.406 0.000 1.234 54 F HN 0.679 nan 8.300 nan 0.000 0.453 55 E N 7.711 127.395 120.200 -0.861 0.000 2.366 55 E HA 0.101 4.451 4.350 0.000 0.000 0.266 55 E C -1.777 174.234 176.600 -0.981 0.000 1.015 55 E CA -1.173 54.818 56.400 -0.681 0.000 0.906 55 E CB 0.788 30.217 29.700 -0.453 0.000 0.979 55 E HN 0.435 nan 8.360 nan 0.000 0.443 56 P HA -0.229 nan 4.420 nan 0.000 0.216 56 P C 0.695 177.824 177.300 -0.285 0.000 1.150 56 P CA 1.280 64.195 63.100 -0.308 0.000 0.837 56 P CB 0.253 31.856 31.700 -0.161 0.000 0.786 57 Q N -0.464 119.173 119.800 -0.272 0.000 2.118 57 Q HA -0.193 4.147 4.340 0.000 0.000 0.211 57 Q C 2.439 178.329 176.000 -0.183 0.000 0.998 57 Q CA 2.164 57.854 55.803 -0.188 0.000 0.872 57 Q CB -1.785 26.855 28.738 -0.164 0.000 0.925 57 Q HN 0.282 nan 8.270 nan 0.000 0.414 58 G N 0.283 108.920 108.800 -0.272 0.000 2.529 58 G HA2 -0.300 3.660 3.960 0.000 0.000 0.219 58 G HA3 -0.300 3.660 3.960 0.000 0.000 0.219 58 G C 1.446 176.306 174.900 -0.067 0.000 1.177 58 G CA 0.947 45.984 45.100 -0.105 0.000 0.773 58 G HN 0.517 nan 8.290 nan 0.000 0.573 59 G N 0.868 109.538 108.800 -0.217 0.000 2.446 59 G HA2 -0.171 3.789 3.960 0.000 0.000 0.217 59 G HA3 -0.171 3.789 3.960 0.000 0.000 0.217 59 G C 1.853 176.556 174.900 -0.329 0.000 1.168 59 G CA 0.919 45.447 45.100 -0.954 0.000 0.771 59 G HN 0.444 nan 8.290 nan 0.000 0.551 60 L N -0.051 121.078 121.223 -0.157 0.000 2.079 60 L HA -0.186 4.154 4.340 0.000 0.000 0.210 60 L C 3.123 179.984 176.870 -0.015 0.000 1.081 60 L CA 1.389 56.201 54.840 -0.047 0.000 0.752 60 L CB -0.535 41.494 42.059 -0.049 0.000 0.896 60 L HN 0.298 nan 8.230 nan 0.000 0.433 61 Q N -0.200 119.587 119.800 -0.022 0.000 2.020 61 Q HA -0.184 4.156 4.340 0.000 0.000 0.202 61 Q C 2.101 178.124 176.000 0.039 0.000 0.982 61 Q CA 1.611 57.415 55.803 0.003 0.000 0.838 61 Q CB -0.193 28.549 28.738 0.007 0.000 0.899 61 Q HN 0.446 nan 8.270 nan 0.000 0.423 62 N N 0.499 119.259 118.700 0.099 0.000 2.104 62 N HA -0.135 4.605 4.740 0.000 0.000 0.190 62 N C 1.638 177.231 175.510 0.138 0.000 1.024 62 N CA 0.991 54.141 53.050 0.167 0.000 0.853 62 N CB -0.194 38.503 38.487 0.351 0.000 1.008 62 N HN 0.188 nan 8.380 nan 0.000 0.424 63 I N 0.849 121.508 120.570 0.148 0.000 2.208 63 I HA -0.204 3.966 4.170 0.000 0.000 0.245 63 I C 2.167 178.248 176.117 -0.060 0.000 1.097 63 I CA 0.940 62.308 61.300 0.113 0.000 1.363 63 I CB -1.487 36.612 38.000 0.165 0.000 1.051 63 I HN 0.052 nan 8.210 nan 0.000 0.413 64 A N 0.876 123.676 122.820 -0.034 0.000 1.898 64 A HA -0.063 4.257 4.320 0.000 0.000 0.216 64 A C 2.596 180.147 177.584 -0.055 0.000 1.181 64 A CA 1.823 53.819 52.037 -0.069 0.000 0.620 64 A CB -0.786 18.194 19.000 -0.034 0.000 0.819 64 A HN 0.405 nan 8.150 nan 0.000 0.442 65 A N -0.489 122.319 122.820 -0.021 0.000 1.940 65 A HA -0.177 4.143 4.320 0.000 0.000 0.219 65 A C 1.973 179.573 177.584 0.026 0.000 1.176 65 A CA 1.822 53.857 52.037 -0.003 0.000 0.631 65 A CB -0.377 18.631 19.000 0.014 0.000 0.814 65 A HN 0.465 nan 8.150 nan 0.000 0.446 66 E N -0.216 119.974 120.200 -0.016 0.000 2.112 66 E HA -0.090 4.260 4.350 0.000 0.000 0.190 66 E C 1.955 178.461 176.600 -0.157 0.000 0.979 66 E CA 0.815 57.195 56.400 -0.034 0.000 0.814 66 E CB -0.273 29.442 29.700 0.024 0.000 0.762 66 E HN 0.635 nan 8.360 nan 0.000 0.460 67 K N -0.002 120.163 120.400 -0.392 0.000 2.044 67 K HA -0.236 4.084 4.320 0.000 0.000 0.210 67 K C 2.211 178.714 176.600 -0.162 0.000 1.049 67 K CA 1.728 57.706 56.287 -0.516 0.000 0.927 67 K CB -0.299 31.894 32.500 -0.511 0.000 0.713 67 K HN 0.149 nan 8.250 nan 0.000 0.443 68 H N 0.949 119.925 119.070 -0.158 0.000 2.267 68 H HA -0.104 4.452 4.556 0.000 0.000 0.297 68 H C 1.790 177.080 175.328 -0.065 0.000 1.080 68 H CA 2.278 58.275 56.048 -0.085 0.000 1.278 68 H CB -0.023 29.702 29.762 -0.062 0.000 1.365 68 H HN 0.188 nan 8.280 nan 0.000 0.489 69 N N 0.230 118.968 118.700 0.063 0.000 2.223 69 N HA -0.132 4.608 4.740 0.000 0.000 0.185 69 N C 1.972 177.451 175.510 -0.052 0.000 1.016 69 N CA 1.004 54.060 53.050 0.009 0.000 0.863 69 N CB -0.434 38.086 38.487 0.055 0.000 0.983 69 N HN 0.339 nan 8.380 nan 0.000 0.429 70 L N 0.974 122.170 121.223 -0.044 0.000 1.994 70 L HA 0.030 4.370 4.340 0.000 0.000 0.208 70 L C 2.109 178.929 176.870 -0.083 0.000 1.071 70 L CA 1.924 56.748 54.840 -0.027 0.000 0.745 70 L CB -1.307 40.778 42.059 0.043 0.000 0.892 70 L HN 0.157 nan 8.230 nan 0.000 0.431 71 G N 0.139 108.877 108.800 -0.103 0.000 2.469 71 G HA2 -0.242 3.718 3.960 0.000 0.000 0.220 71 G HA3 -0.242 3.718 3.960 0.000 0.000 0.220 71 G C 1.526 176.320 174.900 -0.177 0.000 1.136 71 G CA 1.191 46.214 45.100 -0.129 0.000 0.759 71 G HN 0.444 nan 8.290 nan 0.000 0.562 72 I N 0.193 120.646 120.570 -0.194 0.000 2.277 72 I HA 0.001 4.171 4.170 0.000 0.000 0.243 72 I C 2.665 178.694 176.117 -0.146 0.000 1.094 72 I CA 0.544 61.740 61.300 -0.173 0.000 1.393 72 I CB -0.851 37.044 38.000 -0.174 0.000 1.078 72 I HN 0.095 nan 8.210 nan 0.000 0.417 73 L N 0.913 122.061 121.223 -0.125 0.000 2.027 73 L HA -0.162 4.178 4.340 0.000 0.000 0.206 73 L C 2.641 179.405 176.870 -0.176 0.000 1.074 73 L CA 1.905 56.679 54.840 -0.109 0.000 0.745 73 L CB -1.272 40.749 42.059 -0.063 0.000 0.898 73 L HN 0.283 nan 8.230 nan 0.000 0.433 74 T N -0.156 114.254 114.554 -0.240 0.000 2.699 74 T HA -0.249 4.101 4.350 0.000 0.000 0.268 74 T C 1.886 176.150 174.700 -0.726 0.000 1.036 74 T CA 1.506 63.354 62.100 -0.420 0.000 1.147 74 T CB -0.093 68.502 68.868 -0.454 0.000 0.862 74 T HN 0.346 nan 8.240 nan 0.000 0.446 75 K N 0.713 120.745 120.400 -0.614 0.000 2.001 75 K HA -0.013 4.307 4.320 0.000 0.000 0.208 75 K C 2.550 179.020 176.600 -0.216 0.000 1.048 75 K CA 1.040 57.034 56.287 -0.489 0.000 0.932 75 K CB -0.222 32.158 32.500 -0.201 0.000 0.715 75 K HN 0.162 nan 8.250 nan 0.000 0.437 76 R N 1.460 121.870 120.500 -0.150 0.000 2.133 76 R HA -0.157 4.183 4.340 0.000 0.000 0.247 76 R C 2.017 178.285 176.300 -0.054 0.000 1.151 76 R CA 2.118 58.173 56.100 -0.074 0.000 0.971 76 R CB -0.213 30.050 30.300 -0.062 0.000 0.866 76 R HN 0.266 nan 8.270 nan 0.000 0.447 77 S N -0.225 115.423 115.700 -0.088 0.000 2.603 77 S HA 0.023 4.493 4.470 0.000 0.000 0.220 77 S C 0.410 175.013 174.600 0.005 0.000 0.967 77 S CA 0.236 58.412 58.200 -0.041 0.000 0.920 77 S CB -0.047 63.123 63.200 -0.050 0.000 0.773 77 S HN 0.486 nan 8.310 nan 0.000 0.529 78 N N 0.671 119.382 118.700 0.019 0.000 2.754 78 N HA -0.202 4.538 4.740 0.000 0.000 0.248 78 N C -0.716 174.988 175.510 0.323 0.000 1.093 78 N CA 0.995 54.154 53.050 0.181 0.000 0.699 78 N CB -1.943 36.618 38.487 0.124 0.000 1.016 78 N HN 0.586 nan 8.380 nan 0.000 0.552 79 F N -2.252 117.704 119.950 0.010 0.000 3.080 79 F HA -0.248 4.279 4.527 -0.000 0.000 0.292 79 F C 0.656 176.466 175.800 0.016 0.000 0.891 79 F CA 1.115 59.122 58.000 0.011 0.000 1.086 79 F CB -2.503 36.499 39.000 0.005 0.000 1.095 79 F HN -0.034 nan 8.300 nan 0.000 0.633 80 T N 1.617 116.238 114.554 0.112 0.000 2.870 80 T HA 0.464 4.814 4.350 0.000 0.000 0.300 80 T C -1.138 173.615 174.700 0.088 0.000 0.989 80 T CA -0.868 61.287 62.100 0.092 0.000 1.139 80 T CB 1.342 70.249 68.868 0.064 0.000 0.920 80 T HN 0.082 nan 8.240 nan 0.000 0.537 81 P HA 0.588 nan 4.420 nan 0.000 0.287 81 P C -1.105 176.264 177.300 0.115 0.000 1.296 81 P CA -0.956 62.199 63.100 0.092 0.000 0.811 81 P CB 0.740 32.483 31.700 0.072 0.000 1.211 82 A N 0.300 123.199 122.820 0.132 0.000 2.409 82 A HA 0.459 4.779 4.320 0.000 0.000 0.262 82 A C 0.257 177.957 177.584 0.193 0.000 1.113 82 A CA -0.043 52.124 52.037 0.216 0.000 0.790 82 A CB -0.794 18.311 19.000 0.175 0.000 1.046 82 A HN 0.484 nan 8.150 nan 0.000 0.496 83 T N 3.488 118.182 114.554 0.233 0.000 2.817 83 T HA 0.188 4.538 4.350 0.000 0.000 0.293 83 T C 0.319 175.173 174.700 0.256 0.000 0.964 83 T CA -0.525 61.688 62.100 0.189 0.000 1.085 83 T CB 0.312 69.269 68.868 0.147 0.000 0.921 83 T HN 0.659 nan 8.240 nan 0.000 0.502 84 N N 3.166 122.000 118.700 0.224 0.000 2.530 84 N HA 0.133 4.873 4.740 0.000 0.000 0.273 84 N C -0.168 175.503 175.510 0.268 0.000 1.173 84 N CA -0.080 53.138 53.050 0.280 0.000 0.967 84 N CB 0.863 39.528 38.487 0.298 0.000 1.109 84 N HN 0.578 nan 8.380 nan 0.000 0.453 85 E N 0.405 120.797 120.200 0.321 0.000 2.227 85 E HA 0.466 4.816 4.350 0.000 0.000 0.268 85 E C -0.847 175.846 176.600 0.155 0.000 0.907 85 E CA -0.919 55.605 56.400 0.207 0.000 0.786 85 E CB 2.076 31.881 29.700 0.176 0.000 1.191 85 E HN 0.521 nan 8.360 nan 0.000 0.411 86 A N 3.706 126.576 122.820 0.083 0.000 2.252 86 A HA 0.506 4.826 4.320 0.000 0.000 0.309 86 A C -2.205 175.348 177.584 -0.052 0.000 1.285 86 A CA -1.434 50.628 52.037 0.041 0.000 0.900 86 A CB 0.160 19.199 19.000 0.064 0.000 1.157 86 A HN 0.246 nan 8.150 nan 0.000 0.536 87 P HA 0.215 nan 4.420 nan 0.000 0.274 87 P C -1.199 176.041 177.300 -0.099 0.000 1.231 87 P CA -0.007 62.999 63.100 -0.157 0.000 0.790 87 P CB 0.811 32.364 31.700 -0.245 0.000 0.951 88 Q N 0.579 120.317 119.800 -0.102 0.000 2.325 88 Q HA 0.694 5.034 4.340 0.000 0.000 0.270 88 Q C -0.735 175.214 176.000 -0.086 0.000 1.020 88 Q CA -0.888 54.877 55.803 -0.063 0.000 0.785 88 Q CB 2.600 31.326 28.738 -0.021 0.000 1.259 88 Q HN 0.495 nan 8.270 nan 0.000 0.452 89 A N 1.818 124.602 122.820 -0.061 0.000 2.299 89 A HA 0.912 5.232 4.320 0.000 0.000 0.332 89 A C -0.498 177.127 177.584 0.068 0.000 1.131 89 A CA -0.491 51.515 52.037 -0.052 0.000 0.844 89 A CB 1.507 20.437 19.000 -0.117 0.000 1.251 89 A HN 0.601 nan 8.150 nan 0.000 0.486 90 T N 0.462 115.110 114.554 0.156 0.000 3.071 90 T HA 0.493 4.843 4.350 0.000 0.000 0.311 90 T C -1.126 173.727 174.700 0.255 0.000 1.042 90 T CA -0.305 61.943 62.100 0.246 0.000 1.028 90 T CB 1.301 70.374 68.868 0.342 0.000 1.068 90 T HN 0.553 nan 8.240 nan 0.000 0.451 91 V N 5.055 125.077 119.914 0.179 0.000 2.435 91 V HA 0.880 5.000 4.120 0.000 0.000 0.290 91 V C -0.723 175.301 176.094 -0.118 0.000 1.030 91 V CA -0.769 61.529 62.300 -0.003 0.000 0.881 91 V CB 0.573 32.413 31.823 0.029 0.000 0.983 91 V HN 0.885 nan 8.190 nan 0.000 0.445 92 F N 3.991 123.718 119.950 -0.372 0.000 2.688 92 F HA 0.782 5.309 4.527 0.000 0.000 0.308 92 F C -3.197 172.374 175.800 -0.382 0.000 1.117 92 F CA -2.684 55.039 58.000 -0.462 0.000 0.976 92 F CB 1.419 40.302 39.000 -0.195 0.000 1.291 92 F HN 0.296 nan 8.300 nan 0.000 0.439 93 P HA 0.113 nan 4.420 nan 0.000 0.271 93 P C -0.275 177.059 177.300 0.058 0.000 1.218 93 P CA -0.244 62.784 63.100 -0.120 0.000 0.780 93 P CB 1.838 33.557 31.700 0.032 0.000 0.901 94 K N 1.215 121.629 120.400 0.024 0.000 2.418 94 K HA 0.085 4.405 4.320 0.000 0.000 0.195 94 K C -0.133 176.510 176.600 0.071 0.000 1.035 94 K CA 0.443 56.780 56.287 0.084 0.000 1.003 94 K CB 0.266 32.803 32.500 0.061 0.000 0.793 94 K HN 0.427 nan 8.250 nan 0.000 0.494 95 S N 0.609 116.338 115.700 0.049 0.000 2.671 95 S HA 0.400 4.870 4.470 0.000 0.000 0.277 95 S C -2.940 171.693 174.600 0.055 0.000 1.165 95 S CA -1.412 56.810 58.200 0.037 0.000 0.822 95 S CB 1.653 64.850 63.200 -0.005 0.000 1.150 95 S HN -0.037 nan 8.310 nan 0.000 0.479 96 P HA 0.181 nan 4.420 nan 0.000 0.266 96 P C -0.898 176.440 177.300 0.064 0.000 1.215 96 P CA -0.220 62.919 63.100 0.065 0.000 0.763 96 P CB 0.049 31.774 31.700 0.043 0.000 0.806 97 V N 5.648 125.634 119.914 0.120 0.000 2.421 97 V HA 0.020 4.140 4.120 0.000 0.000 0.271 97 V C 0.519 176.660 176.094 0.079 0.000 1.031 97 V CA 0.400 62.780 62.300 0.134 0.000 1.032 97 V CB -0.303 31.680 31.823 0.266 0.000 1.009 97 V HN 0.364 nan 8.190 nan 0.000 0.477 98 L N 5.657 126.900 121.223 0.033 0.000 2.346 98 L HA 0.549 4.889 4.340 0.000 0.000 0.276 98 L C -0.212 176.667 176.870 0.016 0.000 1.006 98 L CA -0.382 54.470 54.840 0.020 0.000 0.817 98 L CB 1.909 43.968 42.059 0.001 0.000 1.272 98 L HN 0.475 nan 8.230 nan 0.000 0.421 99 L N 4.617 125.854 121.223 0.024 0.000 2.584 99 L HA 0.275 4.615 4.340 0.000 0.000 0.272 99 L C 1.403 178.279 176.870 0.010 0.000 1.195 99 L CA 1.235 56.090 54.840 0.025 0.000 0.920 99 L CB -0.150 41.922 42.059 0.022 0.000 1.173 99 L HN 0.917 nan 8.230 nan 0.000 0.489 100 G N 1.884 110.691 108.800 0.012 0.000 2.234 100 G HA2 -0.323 3.638 3.960 0.000 0.000 0.260 100 G HA3 -0.323 3.638 3.960 0.000 0.000 0.260 100 G C 0.419 175.303 174.900 -0.026 0.000 0.987 100 G CA 0.012 45.112 45.100 -0.000 0.000 0.625 100 G HN 0.577 nan 8.290 nan 0.000 0.532 101 Q N 1.731 121.506 119.800 -0.042 0.000 2.307 101 Q HA 0.399 4.739 4.340 0.000 0.000 0.259 101 Q C -2.211 173.700 176.000 -0.148 0.000 0.998 101 Q CA -1.932 53.828 55.803 -0.073 0.000 0.923 101 Q CB 1.018 29.723 28.738 -0.056 0.000 1.196 101 Q HN 0.213 nan 8.270 nan 0.000 0.416 102 P HA -0.059 nan 4.420 nan 0.000 0.262 102 P C -1.086 176.035 177.300 -0.298 0.000 1.182 102 P CA 0.510 63.480 63.100 -0.218 0.000 0.761 102 P CB 0.512 32.135 31.700 -0.129 0.000 0.795 103 N N 0.373 118.757 118.700 -0.527 0.000 2.853 103 N HA 0.516 5.256 4.740 0.000 0.000 0.258 103 N C -1.423 173.807 175.510 -0.466 0.000 1.444 103 N CA -0.645 52.082 53.050 -0.540 0.000 0.837 103 N CB 1.567 39.602 38.487 -0.753 0.000 1.489 103 N HN 0.147 nan 8.380 nan 0.000 0.529 104 T N 1.332 115.793 114.554 -0.155 0.000 2.841 104 T HA 0.407 4.757 4.350 0.000 0.000 0.285 104 T C -1.277 173.525 174.700 0.170 0.000 0.991 104 T CA -0.396 61.749 62.100 0.074 0.000 0.966 104 T CB 1.096 69.997 68.868 0.054 0.000 0.962 104 T HN 0.197 nan 8.240 nan 0.000 0.438 105 L N 4.215 125.509 121.223 0.117 0.000 2.307 105 L HA 0.633 4.973 4.340 0.000 0.000 0.282 105 L C -0.763 175.977 176.870 -0.218 0.000 1.051 105 L CA -0.742 53.921 54.840 -0.295 0.000 0.804 105 L CB 0.648 42.081 42.059 -1.043 0.000 1.197 105 L HN 0.613 nan 8.230 nan 0.000 0.431 106 I N 3.728 124.044 120.570 -0.424 0.000 2.441 106 I HA 0.333 4.503 4.170 0.000 0.000 0.295 106 I C -0.681 175.140 176.117 -0.493 0.000 0.994 106 I CA -0.514 60.443 61.300 -0.570 0.000 1.144 106 I CB 1.792 39.163 38.000 -1.049 0.000 1.314 106 I HN 0.504 nan 8.210 nan 0.000 0.445 107 c N 6.913 125.282 118.600 -0.384 0.000 2.301 107 c HA 0.494 5.064 4.570 0.000 0.000 0.323 107 c C -0.487 173.494 174.090 -0.181 0.000 1.265 107 c CA -0.641 55.475 56.329 -0.354 0.000 1.503 107 c CB -0.061 41.988 42.510 -0.768 0.000 2.195 107 c HN 0.657 nan 8.230 nan 0.000 0.477 108 F N 7.373 127.258 119.950 -0.110 0.000 2.313 108 F HA 0.609 5.136 4.527 0.000 0.000 0.369 108 F C -0.406 175.370 175.800 -0.039 0.000 1.109 108 F CA -0.486 57.510 58.000 -0.007 0.000 1.132 108 F CB 0.803 39.911 39.000 0.181 0.000 1.291 108 F HN 0.387 nan 8.300 nan 0.000 0.496 109 V N 6.162 125.773 119.914 -0.504 0.000 2.394 109 V HA 0.335 4.455 4.120 0.000 0.000 0.282 109 V C -0.212 175.516 176.094 -0.610 0.000 1.031 109 V CA -0.546 61.474 62.300 -0.467 0.000 0.881 109 V CB 1.196 32.830 31.823 -0.316 0.000 0.982 109 V HN 0.670 nan 8.190 nan 0.000 0.451 110 D N 3.284 123.367 120.400 -0.528 0.000 2.553 110 D HA 0.293 4.933 4.640 0.000 0.000 0.249 110 D C 0.418 176.623 176.300 -0.159 0.000 1.062 110 D CA -0.743 53.036 54.000 -0.369 0.000 1.085 110 D CB 1.760 42.328 40.800 -0.387 0.000 1.350 110 D HN 0.556 nan 8.370 nan 0.000 0.575 111 N N 0.033 118.696 118.700 -0.062 0.000 2.747 111 N HA -0.183 4.557 4.740 0.000 0.000 0.249 111 N C -0.852 174.644 175.510 -0.024 0.000 1.107 111 N CA 0.398 53.434 53.050 -0.024 0.000 0.707 111 N CB -1.386 37.075 38.487 -0.042 0.000 1.054 111 N HN 0.360 nan 8.380 nan 0.000 0.555 112 I N 0.796 121.391 120.570 0.042 0.000 2.294 112 I HA 0.223 4.393 4.170 0.000 0.000 0.295 112 I C -0.213 176.059 176.117 0.259 0.000 1.098 112 I CA -0.182 61.134 61.300 0.028 0.000 1.277 112 I CB -0.069 38.023 38.000 0.153 0.000 1.434 112 I HN 0.070 nan 8.210 nan 0.000 0.498 113 F N 9.460 129.387 119.950 -0.040 0.000 2.585 113 F HA 0.567 5.094 4.527 0.000 0.000 0.319 113 F C -2.701 173.209 175.800 0.183 0.000 1.165 113 F CA -2.682 55.370 58.000 0.086 0.000 0.949 113 F CB 2.050 41.132 39.000 0.136 0.000 1.218 113 F HN 0.178 nan 8.300 nan 0.000 0.453 114 P HA 0.329 nan 4.420 nan 0.000 0.277 114 P C -2.628 174.287 177.300 -0.643 0.000 1.271 114 P CA -1.705 60.849 63.100 -0.910 0.000 0.795 114 P CB 0.289 31.429 31.700 -0.934 0.000 1.101 115 P HA 0.018 nan 4.420 nan 0.000 0.251 115 P C -0.921 175.441 177.300 -1.564 0.000 1.624 115 P CA 0.798 62.656 63.100 -2.071 0.000 0.907 115 P CB -0.635 29.774 31.700 -2.151 0.000 1.867 116 V N 1.376 120.871 119.914 -0.698 0.000 2.419 116 V HA 0.485 4.605 4.120 0.000 0.000 0.287 116 V C 0.006 176.029 176.094 -0.118 0.000 1.017 116 V CA -0.466 61.607 62.300 -0.379 0.000 0.844 116 V CB 2.027 33.500 31.823 -0.583 0.000 1.011 116 V HN 0.110 nan 8.190 nan 0.000 0.429 117 I N 3.232 123.850 120.570 0.079 0.000 2.918 117 I HA 0.495 4.665 4.170 0.000 0.000 0.301 117 I C -1.351 174.738 176.117 -0.047 0.000 1.312 117 I CA -0.533 60.780 61.300 0.021 0.000 1.007 117 I CB 3.167 41.206 38.000 0.065 0.000 1.281 117 I HN 0.505 nan 8.210 nan 0.000 0.440 118 N N 6.241 124.893 118.700 -0.080 0.000 2.573 118 N HA 0.514 5.254 4.740 0.000 0.000 0.262 118 N C -1.290 174.148 175.510 -0.121 0.000 1.029 118 N CA -0.324 52.671 53.050 -0.091 0.000 0.882 118 N CB 1.212 39.659 38.487 -0.067 0.000 1.204 118 N HN 0.387 nan 8.380 nan 0.000 0.519 119 I N 0.306 120.771 120.570 -0.174 0.000 2.378 119 I HA 0.585 4.755 4.170 0.000 0.000 0.291 119 I C -0.365 175.602 176.117 -0.251 0.000 0.992 119 I CA -0.733 60.419 61.300 -0.246 0.000 1.154 119 I CB 1.722 39.519 38.000 -0.338 0.000 1.315 119 I HN 0.161 nan 8.210 nan 0.000 0.448 120 T N 1.282 115.698 114.554 -0.230 0.000 2.921 120 T HA 0.445 4.795 4.350 0.000 0.000 0.297 120 T C -1.128 173.530 174.700 -0.070 0.000 1.013 120 T CA -0.600 61.419 62.100 -0.134 0.000 0.990 120 T CB 1.037 69.880 68.868 -0.042 0.000 1.023 120 T HN 0.577 nan 8.240 nan 0.000 0.447 121 W N 3.003 124.300 121.300 -0.006 0.000 2.376 121 W HA 0.659 5.319 4.660 0.000 0.000 0.322 121 W C -0.841 175.717 176.519 0.065 0.000 1.160 121 W CA -0.954 56.404 57.345 0.021 0.000 1.218 121 W CB 1.280 30.744 29.460 0.007 0.000 1.205 121 W HN 0.647 nan 8.180 nan 0.000 0.559 122 L N 1.356 122.819 121.223 0.399 0.000 2.666 122 L HA 0.353 4.693 4.340 0.000 0.000 0.259 122 L C 0.395 177.382 176.870 0.196 0.000 0.919 122 L CA -1.173 53.816 54.840 0.248 0.000 0.927 122 L CB 0.966 43.125 42.059 0.166 0.000 1.423 122 L HN 0.573 nan 8.230 nan 0.000 0.426 123 R N 2.270 122.816 120.500 0.076 0.000 2.093 123 R HA 0.039 4.379 4.340 0.000 0.000 0.224 123 R C 0.661 176.936 176.300 -0.042 0.000 1.101 123 R CA 1.369 57.401 56.100 -0.114 0.000 0.979 123 R CB -0.004 30.157 30.300 -0.233 0.000 0.877 123 R HN 0.884 nan 8.270 nan 0.000 0.441 124 N N 1.160 119.863 118.700 0.004 0.000 2.030 124 N HA -0.131 4.609 4.740 0.000 0.000 0.194 124 N C 0.906 176.435 175.510 0.031 0.000 1.074 124 N CA 2.267 55.325 53.050 0.013 0.000 0.860 124 N CB -0.515 37.989 38.487 0.030 0.000 1.055 124 N HN 0.474 nan 8.380 nan 0.000 0.429 125 S N -1.448 114.286 115.700 0.057 0.000 4.634 125 S HA 0.405 4.875 4.470 0.000 0.000 0.061 125 S C 0.056 174.690 174.600 0.056 0.000 0.902 125 S CA 0.400 58.639 58.200 0.066 0.000 0.888 125 S CB -1.642 nan 63.200 nan 0.000 0.382 125 S HN 0.766 nan 8.310 nan 0.000 0.807 126 K N -0.099 120.338 120.400 0.061 0.000 2.589 126 K HA 0.913 5.233 4.320 0.000 0.000 0.265 126 K C -0.208 176.434 176.600 0.069 0.000 0.935 126 K CA 0.255 56.574 56.287 0.054 0.000 0.850 126 K CB 0.390 nan 32.500 nan 0.000 1.372 126 K HN 1.506 nan 8.250 nan 0.000 0.420 127 S N 0.063 115.807 115.700 0.072 0.000 2.589 127 S HA 0.649 5.119 4.470 0.000 0.000 0.265 127 S C 0.097 174.751 174.600 0.091 0.000 1.342 127 S CA 0.471 58.727 58.200 0.094 0.000 1.005 127 S CB 0.209 63.462 63.200 0.088 0.000 0.909 127 S HN 1.815 nan 8.310 nan 0.000 0.555 128 V N 0.967 120.951 119.914 0.116 0.000 2.655 128 V HA 0.694 4.814 4.120 0.000 0.000 0.301 128 V C -0.438 175.727 176.094 0.119 0.000 1.082 128 V CA -0.600 61.762 62.300 0.103 0.000 0.899 128 V CB 0.987 32.867 31.823 0.097 0.000 1.014 128 V HN 0.880 nan 8.190 nan 0.000 0.429 129 T N 1.087 115.699 114.554 0.097 0.000 2.934 129 T HA 0.697 5.048 4.350 0.000 0.000 0.328 129 T C -1.332 173.420 174.700 0.085 0.000 1.068 129 T CA -0.004 62.157 62.100 0.101 0.000 1.018 129 T CB 0.838 69.759 68.868 0.089 0.000 1.009 129 T HN 1.039 nan 8.240 nan 0.000 0.471 130 D N 2.261 122.715 120.400 0.090 0.000 2.711 130 D HA 0.450 5.090 4.640 0.000 0.000 0.204 130 D C 0.863 177.217 176.300 0.090 0.000 1.257 130 D CA 0.880 54.929 54.000 0.081 0.000 0.808 130 D CB 1.176 42.015 40.800 0.065 0.000 1.780 130 D HN 1.028 nan 8.370 nan 0.000 0.537 131 G N 1.680 110.545 108.800 0.108 0.000 2.176 131 G HA2 -0.236 3.724 3.960 0.000 0.000 0.253 131 G HA3 -0.236 3.724 3.960 0.000 0.000 0.253 131 G C 0.329 175.348 174.900 0.198 0.000 0.979 131 G CA 0.264 45.440 45.100 0.126 0.000 0.641 131 G HN 0.619 nan 8.290 nan 0.000 0.530 132 V N 1.058 121.094 119.914 0.203 0.000 2.446 132 V HA 0.525 4.645 4.120 0.000 0.000 0.276 132 V C 0.127 176.395 176.094 0.290 0.000 1.030 132 V CA 0.069 62.538 62.300 0.281 0.000 1.033 132 V CB 0.687 32.650 31.823 0.233 0.000 0.993 132 V HN 0.354 nan 8.190 nan 0.000 0.477 133 Y N 3.941 124.381 120.300 0.233 0.000 2.576 133 Y HA 0.677 5.227 4.550 0.000 0.000 0.346 133 Y C -0.193 175.838 175.900 0.218 0.000 1.018 133 Y CA -0.975 57.242 58.100 0.195 0.000 1.050 133 Y CB 2.110 40.670 38.460 0.167 0.000 1.280 133 Y HN 0.657 nan 8.280 nan 0.000 0.474 134 E N 0.942 121.215 120.200 0.121 0.000 2.383 134 E HA 0.432 4.782 4.350 0.000 0.000 0.275 134 E C -1.383 175.293 176.600 0.127 0.000 0.918 134 E CA -0.791 55.666 56.400 0.096 0.000 0.764 134 E CB 2.063 31.676 29.700 -0.144 0.000 1.252 134 E HN 0.715 nan 8.360 nan 0.000 0.449 135 T N -0.797 113.819 114.554 0.103 0.000 2.923 135 T HA 0.555 4.905 4.350 0.000 0.000 0.281 135 T C 0.242 174.852 174.700 -0.151 0.000 0.995 135 T CA -0.657 61.491 62.100 0.080 0.000 0.985 135 T CB 1.368 70.310 68.868 0.123 0.000 1.114 135 T HN 0.281 nan 8.240 nan 0.000 0.548 136 S N -0.167 115.452 115.700 -0.134 0.000 2.634 136 S HA 0.410 4.880 4.470 0.000 0.000 0.261 136 S C -0.319 174.165 174.600 -0.192 0.000 1.271 136 S CA -0.679 57.416 58.200 -0.175 0.000 0.985 136 S CB -0.245 62.914 63.200 -0.068 0.000 0.968 136 S HN 0.556 nan 8.310 nan 0.000 0.568 137 F N 1.475 121.361 119.950 -0.107 0.000 2.487 137 F HA 0.208 4.735 4.527 0.000 0.000 0.364 137 F C 0.296 176.142 175.800 0.077 0.000 1.126 137 F CA -0.150 57.812 58.000 -0.063 0.000 1.135 137 F CB -0.495 38.357 39.000 -0.246 0.000 1.127 137 F HN 0.220 nan 8.300 nan 0.000 0.559 138 L N 4.442 125.649 121.223 -0.027 0.000 2.380 138 L HA 0.218 4.558 4.340 0.000 0.000 0.273 138 L C 0.257 177.093 176.870 -0.056 0.000 1.138 138 L CA -0.576 54.156 54.840 -0.180 0.000 0.832 138 L CB 0.741 42.380 42.059 -0.701 0.000 1.124 138 L HN 0.236 nan 8.230 nan 0.000 0.454 139 V N 3.928 123.815 119.914 -0.044 0.000 2.583 139 V HA 0.199 4.320 4.120 0.000 0.000 0.287 139 V C 0.036 176.076 176.094 -0.090 0.000 1.051 139 V CA -0.295 61.865 62.300 -0.233 0.000 1.010 139 V CB 1.293 32.904 31.823 -0.352 0.000 0.988 139 V HN 0.738 nan 8.190 nan 0.000 0.478 140 N N 4.636 123.219 118.700 -0.195 0.000 2.361 140 N HA 0.443 5.183 4.740 0.000 0.000 0.302 140 N C 0.795 176.248 175.510 -0.095 0.000 1.074 140 N CA -0.629 52.390 53.050 -0.052 0.000 0.850 140 N CB 1.819 40.287 38.487 -0.032 0.000 1.228 140 N HN 0.500 nan 8.380 nan 0.000 0.491 141 R N 0.426 120.893 120.500 -0.054 0.000 2.119 141 R HA -0.190 4.150 4.340 0.000 0.000 0.246 141 R C 0.439 176.534 176.300 -0.340 0.000 1.146 141 R CA 1.963 58.005 56.100 -0.097 0.000 0.962 141 R CB -0.103 30.152 30.300 -0.075 0.000 0.863 141 R HN 0.654 nan 8.270 nan 0.000 0.442 142 D N -1.011 119.195 120.400 -0.323 0.000 2.352 142 D HA -0.119 4.521 4.640 0.000 0.000 0.232 142 D C -0.301 175.710 176.300 -0.482 0.000 1.055 142 D CA 0.339 54.069 54.000 -0.449 0.000 0.891 142 D CB -0.218 40.437 40.800 -0.241 0.000 0.897 142 D HN 0.290 nan 8.370 nan 0.000 0.529 143 H N -1.343 117.547 119.070 -0.300 0.000 2.936 143 H HA -0.156 4.400 4.556 0.000 0.000 0.276 143 H C 0.134 175.142 175.328 -0.533 0.000 1.216 143 H CA 0.350 56.137 56.048 -0.436 0.000 1.132 143 H CB -2.550 26.997 29.762 -0.359 0.000 1.303 143 H HN 0.512 nan 8.280 nan 0.000 0.370 144 S N -1.107 114.411 115.700 -0.303 0.000 2.767 144 S HA 0.848 5.318 4.470 0.000 0.000 0.300 144 S C -0.044 174.415 174.600 -0.235 0.000 1.123 144 S CA -0.704 57.426 58.200 -0.116 0.000 0.992 144 S CB 2.479 65.662 63.200 -0.028 0.000 1.138 144 S HN 0.078 nan 8.310 nan 0.000 0.550 145 F N -0.133 119.894 119.950 0.128 0.000 2.654 145 F HA 0.620 5.147 4.527 0.000 0.000 0.334 145 F C 0.292 176.186 175.800 0.156 0.000 1.078 145 F CA -0.595 57.502 58.000 0.160 0.000 0.986 145 F CB 1.741 40.902 39.000 0.268 0.000 1.362 145 F HN 0.891 nan 8.300 nan 0.000 0.498 146 H N -0.146 119.057 119.070 0.222 0.000 2.974 146 H HA 0.559 5.115 4.556 0.000 0.000 0.366 146 H C -2.030 173.244 175.328 -0.090 0.000 1.155 146 H CA -1.017 55.004 56.048 -0.045 0.000 1.186 146 H CB 2.358 32.024 29.762 -0.160 0.000 1.799 146 H HN 0.673 nan 8.280 nan 0.000 0.541 147 K N 2.961 123.243 120.400 -0.197 0.000 2.426 147 K HA 0.544 4.864 4.320 0.000 0.000 0.251 147 K C -1.652 174.829 176.600 -0.200 0.000 0.941 147 K CA -0.764 55.340 56.287 -0.306 0.000 0.808 147 K CB 2.082 34.236 32.500 -0.576 0.000 1.265 147 K HN 0.442 nan 8.250 nan 0.000 0.432 148 L N 1.244 122.391 121.223 -0.126 0.000 2.354 148 L HA 0.541 4.881 4.340 0.000 0.000 0.269 148 L C -0.340 176.371 176.870 -0.264 0.000 1.005 148 L CA -0.383 54.362 54.840 -0.158 0.000 0.819 148 L CB 1.971 44.016 42.059 -0.023 0.000 1.311 148 L HN 0.596 nan 8.230 nan 0.000 0.423 149 S N 0.508 115.925 115.700 -0.471 0.000 2.634 149 S HA 0.834 5.304 4.470 0.000 0.000 0.296 149 S C -1.510 172.796 174.600 -0.489 0.000 1.104 149 S CA -0.354 57.656 58.200 -0.318 0.000 0.920 149 S CB 0.953 63.933 63.200 -0.368 0.000 1.111 149 S HN 0.337 nan 8.310 nan 0.000 0.493 150 Y N 0.918 121.411 120.300 0.323 0.000 2.605 150 Y HA 0.760 5.310 4.550 0.000 0.000 0.343 150 Y C -0.440 175.706 175.900 0.410 0.000 1.036 150 Y CA -1.115 57.178 58.100 0.323 0.000 1.065 150 Y CB 1.560 40.097 38.460 0.128 0.000 1.288 150 Y HN 0.528 nan 8.280 nan 0.000 0.481 151 L N 2.047 123.363 121.223 0.155 0.000 2.482 151 L HA 0.496 4.836 4.340 0.000 0.000 0.263 151 L C -1.067 175.790 176.870 -0.021 0.000 0.957 151 L CA -0.489 54.220 54.840 -0.218 0.000 0.836 151 L CB 2.210 43.545 42.059 -1.207 0.000 1.324 151 L HN 0.858 nan 8.230 nan 0.000 0.406 152 T N 1.906 116.486 114.554 0.044 0.000 2.743 152 T HA 0.684 5.034 4.350 0.000 0.000 0.292 152 T C -0.500 174.293 174.700 0.155 0.000 0.972 152 T CA -0.448 61.704 62.100 0.085 0.000 0.967 152 T CB 0.507 69.402 68.868 0.046 0.000 0.926 152 T HN 0.439 nan 8.240 nan 0.000 0.459 153 F N 1.616 121.492 119.950 -0.123 0.000 2.711 153 F HA 0.764 5.291 4.527 0.000 0.000 0.313 153 F C -1.552 174.240 175.800 -0.014 0.000 1.141 153 F CA -2.442 55.520 58.000 -0.065 0.000 0.941 153 F CB 1.380 40.313 39.000 -0.111 0.000 1.349 153 F HN 0.676 nan 8.300 nan 0.000 0.464 154 I N 1.259 121.795 120.570 -0.056 0.000 2.420 154 I HA 0.487 4.657 4.170 0.000 0.000 0.282 154 I C -2.005 174.184 176.117 0.121 0.000 1.019 154 I CA -2.322 58.915 61.300 -0.105 0.000 1.130 154 I CB 2.061 40.038 38.000 -0.037 0.000 1.262 154 I HN 0.430 nan 8.210 nan 0.000 0.454 155 P HA -0.250 nan 4.420 nan 0.000 0.220 155 P C 1.466 178.893 177.300 0.212 0.000 1.144 155 P CA 1.825 65.123 63.100 0.330 0.000 0.808 155 P CB -0.039 31.836 31.700 0.291 0.000 0.763 156 S N 0.172 115.946 115.700 0.124 0.000 2.338 156 S HA -0.170 4.300 4.470 0.000 0.000 0.218 156 S C 0.845 175.474 174.600 0.048 0.000 1.032 156 S CA 0.857 59.100 58.200 0.071 0.000 0.999 156 S CB -1.579 61.648 63.200 0.044 0.000 0.905 156 S HN 0.392 nan 8.310 nan 0.000 0.439 157 D N 0.947 121.376 120.400 0.049 0.000 2.360 157 D HA 0.395 5.035 4.640 0.000 0.000 0.242 157 D C 0.852 177.125 176.300 -0.045 0.000 1.184 157 D CA 0.688 54.693 54.000 0.009 0.000 0.930 157 D CB -0.289 40.523 40.800 0.020 0.000 1.161 157 D HN 0.398 nan 8.370 nan 0.000 0.447 158 D N -0.747 119.609 120.400 -0.074 0.000 3.015 158 D HA -0.406 4.234 4.640 0.000 0.000 0.211 158 D C 1.235 177.397 176.300 -0.230 0.000 1.178 158 D CA 2.843 56.764 54.000 -0.131 0.000 0.905 158 D CB -2.468 38.251 40.800 -0.134 0.000 1.057 158 D HN 1.017 nan 8.370 nan 0.000 0.375 159 D N -2.207 118.073 120.400 -0.199 0.000 3.656 159 D HA 0.312 4.952 4.640 0.000 0.000 0.199 159 D C 1.293 177.385 176.300 -0.346 0.000 1.219 159 D CA 2.502 56.359 54.000 -0.238 0.000 1.051 159 D CB -1.739 39.017 40.800 -0.073 0.000 0.800 159 D HN 2.205 nan 8.370 nan 0.000 0.506 160 I N -1.497 118.849 120.570 -0.373 0.000 2.385 160 I HA 0.742 4.912 4.170 0.000 0.000 0.294 160 I C -0.066 175.813 176.117 -0.395 0.000 0.988 160 I CA -1.057 60.087 61.300 -0.260 0.000 1.265 160 I CB 0.752 38.661 38.000 -0.151 0.000 1.388 160 I HN 0.257 nan 8.210 nan 0.000 0.480 161 Y N 2.910 123.264 120.300 0.090 0.000 2.633 161 Y HA 0.821 5.372 4.550 0.000 0.000 0.339 161 Y C -0.259 175.811 175.900 0.283 0.000 1.045 161 Y CA -0.913 57.264 58.100 0.128 0.000 1.098 161 Y CB 2.120 40.605 38.460 0.043 0.000 1.296 161 Y HN 0.786 nan 8.280 nan 0.000 0.494 162 D N -0.359 120.365 120.400 0.540 0.000 2.769 162 D HA 0.192 4.832 4.640 0.000 0.000 0.219 162 D C -1.837 174.699 176.300 0.394 0.000 1.245 162 D CA -0.429 53.823 54.000 0.420 0.000 0.801 162 D CB 1.670 42.687 40.800 0.360 0.000 1.598 162 D HN 0.615 nan 8.370 nan 0.000 0.485 163 c N 4.776 123.459 118.600 0.138 0.000 2.271 163 c HA 0.629 5.199 4.570 0.000 0.000 0.323 163 c C -0.268 173.729 174.090 -0.156 0.000 1.245 163 c CA -0.685 55.536 56.329 -0.180 0.000 1.548 163 c CB -0.585 41.661 42.510 -0.440 0.000 2.214 163 c HN 0.522 nan 8.230 nan 0.000 0.477 164 K N 5.170 125.492 120.400 -0.130 0.000 2.248 164 K HA 0.572 4.892 4.320 0.000 0.000 0.281 164 K C -0.942 175.580 176.600 -0.131 0.000 1.054 164 K CA -0.348 55.883 56.287 -0.093 0.000 0.903 164 K CB 0.838 33.318 32.500 -0.032 0.000 1.077 164 K HN 0.638 nan 8.250 nan 0.000 0.474 165 V N 4.973 124.820 119.914 -0.111 0.000 2.293 165 V HA 0.216 4.336 4.120 0.000 0.000 0.275 165 V C -0.533 175.531 176.094 -0.049 0.000 1.021 165 V CA -0.776 61.459 62.300 -0.107 0.000 0.815 165 V CB 0.781 32.531 31.823 -0.122 0.000 1.025 165 V HN 0.788 nan 8.190 nan 0.000 0.448 166 E N 3.755 123.929 120.200 -0.043 0.000 2.146 166 E HA 0.609 4.959 4.350 0.000 0.000 0.282 166 E C -0.824 175.778 176.600 0.003 0.000 0.989 166 E CA -0.480 55.913 56.400 -0.013 0.000 0.799 166 E CB 1.624 31.310 29.700 -0.023 0.000 1.088 166 E HN 0.823 nan 8.360 nan 0.000 0.397 167 H N 1.852 120.859 119.070 -0.106 0.000 3.129 167 H HA 0.141 4.697 4.556 0.000 0.000 0.342 167 H C -0.715 174.557 175.328 -0.093 0.000 1.092 167 H CA -1.009 54.913 56.048 -0.211 0.000 1.310 167 H CB 0.400 30.048 29.762 -0.191 0.000 1.932 167 H HN 0.646 nan 8.280 nan 0.000 0.507 168 W N 3.295 124.250 121.300 -0.576 0.000 3.077 168 W HA 0.352 5.012 4.660 0.000 0.000 0.245 168 W C 0.632 177.006 176.519 -0.242 0.000 1.316 168 W CA 0.005 57.151 57.345 -0.331 0.000 1.537 168 W CB -0.465 28.841 29.460 -0.255 0.000 1.131 168 W HN 0.610 nan 8.180 nan 0.000 0.695 169 G N 1.559 110.362 108.800 0.006 0.000 3.562 169 G HA2 0.392 4.352 3.960 0.000 0.000 0.279 169 G HA3 0.392 4.352 3.960 0.000 0.000 0.279 169 G C -1.078 173.992 174.900 0.284 0.000 1.314 169 G CA -0.035 45.235 45.100 0.283 0.000 1.189 169 G HN 0.261 nan 8.290 nan 0.000 0.562 170 L N -2.874 118.472 121.223 0.206 0.000 2.724 170 L HA 0.514 4.854 4.340 0.000 0.000 0.258 170 L C -0.200 176.734 176.870 0.106 0.000 0.967 170 L CA -0.620 54.316 54.840 0.160 0.000 0.891 170 L CB 1.101 43.284 42.059 0.206 0.000 1.456 170 L HN 0.105 nan 8.230 nan 0.000 0.416 171 E N 1.126 121.372 120.200 0.076 0.000 2.307 171 E HA 0.287 4.637 4.350 0.000 0.000 0.192 171 E C -0.050 176.576 176.600 0.043 0.000 0.967 171 E CA 0.449 56.883 56.400 0.057 0.000 1.042 171 E CB -0.008 29.721 29.700 0.047 0.000 1.126 171 E HN 0.729 nan 8.360 nan 0.000 0.484 172 E N 3.227 123.448 120.200 0.036 0.000 2.373 172 E HA 0.191 4.541 4.350 0.000 0.000 0.267 172 E C -2.532 174.081 176.600 0.022 0.000 1.032 172 E CA -2.049 54.368 56.400 0.029 0.000 0.889 172 E CB -0.751 28.965 29.700 0.027 0.000 0.984 172 E HN -0.127 nan 8.360 nan 0.000 0.425 173 P HA 0.078 nan 4.420 nan 0.000 0.273 173 P C -0.361 176.931 177.300 -0.012 0.000 1.252 173 P CA -0.461 62.641 63.100 0.003 0.000 0.809 173 P CB 0.487 32.185 31.700 -0.002 0.000 1.017 174 V N 1.708 121.599 119.914 -0.038 0.000 2.311 174 V HA 0.177 4.297 4.120 0.000 0.000 0.275 174 V C -0.025 176.010 176.094 -0.098 0.000 1.022 174 V CA -0.360 61.907 62.300 -0.056 0.000 0.830 174 V CB 0.015 31.805 31.823 -0.056 0.000 1.012 174 V HN 0.224 nan 8.190 nan 0.000 0.452 175 L N 5.640 126.789 121.223 -0.123 0.000 2.295 175 L HA 0.534 4.874 4.340 0.000 0.000 0.288 175 L C 0.098 176.713 176.870 -0.426 0.000 1.079 175 L CA -0.311 54.380 54.840 -0.250 0.000 0.830 175 L CB 0.172 42.126 42.059 -0.175 0.000 1.200 175 L HN 0.296 nan 8.230 nan 0.000 0.438 176 K N 2.823 123.034 120.400 -0.315 0.000 2.464 176 K HA 0.358 4.678 4.320 0.000 0.000 0.252 176 K C -0.743 175.815 176.600 -0.070 0.000 1.000 176 K CA -0.578 55.600 56.287 -0.182 0.000 0.951 176 K CB 0.369 32.837 32.500 -0.053 0.000 1.183 176 K HN 0.407 nan 8.250 nan 0.000 0.445 177 H N 1.198 120.379 119.070 0.185 0.000 2.683 177 H HA 0.393 4.949 4.556 0.000 0.000 0.339 177 H C -0.592 174.943 175.328 0.345 0.000 1.081 177 H CA 0.049 56.235 56.048 0.230 0.000 1.432 177 H CB 0.810 30.657 29.762 0.141 0.000 1.462 177 H HN 0.604 nan 8.280 nan 0.000 0.557 178 W N 0.000 121.467 121.300 0.278 0.000 2.388 178 W HA 0.000 4.660 4.660 0.000 0.000 0.303 178 W CA 0.000 57.467 57.345 0.204 0.000 1.226 178 W CB 0.000 29.559 29.460 0.164 0.000 1.126 178 W HN 0.000 nan 8.180 nan 0.000 0.535