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 3nnw_1_A DATA FIRST_RESID 4 DATA SEQUENCE ERPTFYRQEL NKTIWEVPER YQNLSPVGSG AYGSVCAAFD TKTGLRVAVK DATA SEQUENCE KLSRPFQSII HAKRTYRELR LLKHMKHENV IGLLDVFTPA RSLEEFNDVY DATA SEQUENCE LVTHLMGADL NNIVKCQKLT DDHVQFLIYQ ILRGLKYIHS ADIIHRDLKP DATA SEQUENCE SNLAVNEDCE LKILDFGLAR HTDDEMTGYV ATRWYRAPEI MLNWMHYNQT DATA SEQUENCE VDIWSVGCIM AELLTGRTLF PGTDHIDQLK LILRLVGTPG AELLKKISSE DATA SEQUENCE SARNYIQSLT QMPKMNFANV FIGANPLAVD LLEKMLVLDS DKRITAAQAL DATA SEQUENCE AHAYFAQYHD PDDEPVADPY DQSFESRDLL IDEWKSLTYD EVISFVPPP 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 4 E HA 0.000 nan 4.350 nan 0.000 0.291 4 E C 0.000 176.628 176.600 0.046 0.000 1.382 4 E CA 0.000 56.417 56.400 0.028 0.000 0.976 4 E CB 0.000 29.718 29.700 0.029 0.000 0.812 5 R N 2.530 123.073 120.500 0.073 0.000 2.484 5 R HA 0.196 4.545 4.340 0.015 0.000 0.293 5 R C -1.910 174.452 176.300 0.104 0.000 1.023 5 R CA -1.118 55.056 56.100 0.125 0.000 1.037 5 R CB 0.303 30.697 30.300 0.157 0.000 0.951 5 R HN 0.136 nan 8.270 nan 0.000 0.418 6 P HA 0.045 nan 4.420 nan 0.000 0.271 6 P C -0.719 176.617 177.300 0.059 0.000 1.233 6 P CA -0.187 62.888 63.100 -0.042 0.000 0.789 6 P CB 0.489 32.033 31.700 -0.260 0.000 0.951 7 T N 1.552 116.114 114.554 0.013 0.000 2.869 7 T HA 0.350 4.709 4.350 0.015 0.000 0.295 7 T C -0.062 174.674 174.700 0.060 0.000 0.987 7 T CA 0.330 62.498 62.100 0.114 0.000 1.109 7 T CB -0.214 68.694 68.868 0.067 0.000 0.932 7 T HN 0.109 nan 8.240 nan 0.000 0.518 8 F N 2.277 122.250 119.950 0.038 0.000 2.458 8 F HA 0.575 5.111 4.527 0.014 0.000 0.330 8 F C 0.047 175.933 175.800 0.143 0.000 1.082 8 F CA -1.230 56.791 58.000 0.035 0.000 0.995 8 F CB 1.149 40.136 39.000 -0.020 0.000 1.170 8 F HN 0.595 nan 8.300 nan 0.000 0.478 9 Y N -0.702 119.687 120.300 0.148 0.000 2.570 9 Y HA 0.840 5.398 4.550 0.014 0.000 0.345 9 Y C -0.974 175.017 175.900 0.152 0.000 1.014 9 Y CA -1.607 56.566 58.100 0.121 0.000 1.063 9 Y CB 1.359 39.859 38.460 0.066 0.000 1.272 9 Y HN 0.478 nan 8.280 nan 0.000 0.477 10 R N 2.255 122.858 120.500 0.172 0.000 2.589 10 R HA 0.470 4.819 4.340 0.015 0.000 0.293 10 R C -1.166 175.219 176.300 0.142 0.000 0.963 10 R CA -0.945 55.218 56.100 0.104 0.000 0.905 10 R CB 1.993 32.370 30.300 0.128 0.000 1.144 10 R HN 0.922 nan 8.270 nan 0.000 0.459 11 Q N 0.615 120.492 119.800 0.129 0.000 2.482 11 Q HA 0.339 4.688 4.340 0.015 0.000 0.286 11 Q C -1.479 174.633 176.000 0.186 0.000 1.007 11 Q CA -1.015 54.880 55.803 0.153 0.000 0.801 11 Q CB 2.193 31.018 28.738 0.146 0.000 1.455 11 Q HN 0.509 nan 8.270 nan 0.000 0.398 12 E N 1.743 122.033 120.200 0.150 0.000 2.151 12 E HA 0.506 4.865 4.350 0.015 0.000 0.275 12 E C -1.519 175.159 176.600 0.129 0.000 0.936 12 E CA -0.653 55.845 56.400 0.164 0.000 0.777 12 E CB 1.107 30.877 29.700 0.116 0.000 1.108 12 E HN 0.549 nan 8.360 nan 0.000 0.401 13 L N 4.763 126.089 121.223 0.173 0.000 2.406 13 L HA 0.331 4.680 4.340 0.015 0.000 0.270 13 L C -0.548 176.394 176.870 0.120 0.000 0.982 13 L CA -0.792 54.086 54.840 0.064 0.000 0.843 13 L CB 1.474 43.442 42.059 -0.153 0.000 1.225 13 L HN 0.599 nan 8.230 nan 0.000 0.412 14 N N 3.452 122.195 118.700 0.073 0.000 2.714 14 N HA -0.247 4.502 4.740 0.015 0.000 0.253 14 N C 0.703 176.267 175.510 0.090 0.000 1.024 14 N CA 1.389 54.480 53.050 0.070 0.000 0.726 14 N CB -0.711 37.814 38.487 0.062 0.000 0.908 14 N HN 0.933 nan 8.380 nan 0.000 0.542 15 K N -4.591 115.860 120.400 0.086 0.000 3.553 15 K HA -0.208 4.121 4.320 0.015 0.000 0.303 15 K C -0.949 175.707 176.600 0.092 0.000 1.327 15 K CA 2.170 58.501 56.287 0.073 0.000 0.983 15 K CB -1.925 30.603 32.500 0.046 0.000 1.275 15 K HN 0.316 nan 8.250 nan 0.000 0.453 16 T N 2.017 116.668 114.554 0.162 0.000 2.797 16 T HA 0.575 4.934 4.350 0.015 0.000 0.279 16 T C -0.081 174.781 174.700 0.271 0.000 0.991 16 T CA -0.778 61.427 62.100 0.175 0.000 0.979 16 T CB 1.152 70.164 68.868 0.240 0.000 0.943 16 T HN 0.194 nan 8.240 nan 0.000 0.444 17 I N 2.839 123.497 120.570 0.146 0.000 2.471 17 I HA 0.212 4.391 4.170 0.015 0.000 0.286 17 I C -0.597 175.632 176.117 0.187 0.000 1.079 17 I CA -0.819 60.593 61.300 0.187 0.000 1.398 17 I CB 0.305 38.368 38.000 0.104 0.000 1.403 17 I HN 0.676 nan 8.210 nan 0.000 0.530 18 W N 5.178 126.554 121.300 0.125 0.000 2.471 18 W HA 0.439 5.107 4.660 0.014 0.000 0.318 18 W C 0.317 176.884 176.519 0.080 0.000 1.034 18 W CA -0.578 56.887 57.345 0.201 0.000 1.224 18 W CB 0.982 30.531 29.460 0.148 0.000 1.335 18 W HN 0.429 nan 8.180 nan 0.000 0.452 19 E N 3.454 123.807 120.200 0.255 0.000 2.141 19 E HA 0.502 4.861 4.350 0.015 0.000 0.259 19 E C -1.167 175.469 176.600 0.061 0.000 0.883 19 E CA -0.552 55.919 56.400 0.119 0.000 0.744 19 E CB 1.014 30.807 29.700 0.154 0.000 1.150 19 E HN 0.352 nan 8.360 nan 0.000 0.420 20 V N 1.400 121.250 119.914 -0.106 0.000 2.962 20 V HA 0.713 4.841 4.120 0.015 0.000 0.313 20 V C -2.796 172.927 176.094 -0.618 0.000 1.099 20 V CA -2.879 59.188 62.300 -0.387 0.000 0.971 20 V CB 1.599 33.293 31.823 -0.215 0.000 1.028 20 V HN 0.501 nan 8.190 nan 0.000 0.430 21 P HA 0.155 nan 4.420 nan 0.000 0.266 21 P C 0.595 177.759 177.300 -0.225 0.000 1.193 21 P CA 0.280 62.866 63.100 -0.856 0.000 0.770 21 P CB 0.389 31.538 31.700 -0.917 0.000 0.836 22 E N 2.433 122.573 120.200 -0.099 0.000 2.209 22 E HA -0.273 4.086 4.350 0.015 0.000 0.196 22 E C 1.873 178.408 176.600 -0.108 0.000 0.993 22 E CA 0.920 57.320 56.400 0.000 0.000 0.819 22 E CB -0.212 29.430 29.700 -0.096 0.000 0.745 22 E HN 0.513 nan 8.360 nan 0.000 0.477 23 R N 0.680 121.005 120.500 -0.292 0.000 2.127 23 R HA -0.154 4.195 4.340 0.015 0.000 0.238 23 R C 0.233 176.283 176.300 -0.417 0.000 1.134 23 R CA 1.033 56.876 56.100 -0.429 0.000 0.975 23 R CB -0.602 29.305 30.300 -0.655 0.000 0.865 23 R HN 0.146 nan 8.270 nan 0.000 0.447 24 Y N 1.993 122.268 120.300 -0.042 0.000 2.350 24 Y HA 0.283 4.842 4.550 0.014 0.000 0.340 24 Y C 0.367 176.359 175.900 0.153 0.000 1.006 24 Y CA -0.853 57.259 58.100 0.020 0.000 1.166 24 Y CB 1.058 39.518 38.460 -0.001 0.000 1.168 24 Y HN 0.011 nan 8.280 nan 0.000 0.502 25 Q N 1.704 121.673 119.800 0.281 0.000 2.416 25 Q HA 0.214 4.562 4.340 0.015 0.000 0.279 25 Q C -0.193 175.945 176.000 0.231 0.000 1.101 25 Q CA -1.004 54.950 55.803 0.252 0.000 0.830 25 Q CB 2.037 30.886 28.738 0.186 0.000 1.402 25 Q HN 0.857 nan 8.270 nan 0.000 0.445 26 N N 0.793 119.594 118.700 0.168 0.000 2.738 26 N HA -0.206 4.542 4.740 0.015 0.000 0.249 26 N C -1.141 174.411 175.510 0.071 0.000 1.047 26 N CA -0.219 52.893 53.050 0.103 0.000 0.707 26 N CB -0.475 38.065 38.487 0.087 0.000 0.937 26 N HN 0.300 nan 8.380 nan 0.000 0.545 27 L N 1.700 122.952 121.223 0.049 0.000 2.462 27 L HA 0.140 4.489 4.340 0.015 0.000 0.272 27 L C 0.600 177.402 176.870 -0.113 0.000 1.166 27 L CA 0.775 55.575 54.840 -0.066 0.000 0.880 27 L CB 1.177 43.133 42.059 -0.172 0.000 1.142 27 L HN 0.329 nan 8.230 nan 0.000 0.473 28 S N 3.347 118.973 115.700 -0.123 0.000 2.538 28 S HA 0.741 5.220 4.470 0.015 0.000 0.288 28 S C -2.843 171.670 174.600 -0.145 0.000 1.108 28 S CA -1.839 56.290 58.200 -0.118 0.000 0.971 28 S CB 1.886 65.054 63.200 -0.052 0.000 1.041 28 S HN 0.247 nan 8.310 nan 0.000 0.483 29 P HA 0.181 nan 4.420 nan 0.000 0.265 29 P C 0.058 177.331 177.300 -0.046 0.000 1.193 29 P CA -0.183 62.852 63.100 -0.108 0.000 0.765 29 P CB 0.797 32.455 31.700 -0.069 0.000 0.823 30 V N 2.034 121.942 119.914 -0.011 0.000 3.473 30 V HA 0.453 4.582 4.120 0.015 0.000 0.253 30 V C 0.691 176.776 176.094 -0.015 0.000 1.340 30 V CA 1.013 63.319 62.300 0.009 0.000 1.103 30 V CB 0.608 32.471 31.823 0.067 0.000 0.881 30 V HN 0.814 nan 8.190 nan 0.000 0.451 31 G N -1.022 107.791 108.800 0.021 0.000 2.519 31 G HA2 0.533 4.502 3.960 0.015 0.000 0.292 31 G HA3 0.533 4.502 3.960 0.015 0.000 0.292 31 G C -1.544 173.388 174.900 0.053 0.000 1.507 31 G CA 0.229 45.320 45.100 -0.015 0.000 0.806 31 G HN 0.018 nan 8.290 nan 0.000 0.523 32 S N -1.362 114.351 115.700 0.022 0.000 2.556 32 S HA 0.952 5.431 4.470 0.015 0.000 0.271 32 S C -0.024 174.579 174.600 0.004 0.000 1.135 32 S CA 0.372 58.596 58.200 0.041 0.000 0.858 32 S CB 1.758 64.984 63.200 0.044 0.000 1.114 32 S HN 2.181 nan 8.310 nan 0.000 0.468 33 G N 0.483 109.285 108.800 0.003 0.000 2.548 33 G HA2 0.599 4.568 3.960 0.015 0.000 0.301 33 G HA3 0.599 4.568 3.960 0.015 0.000 0.301 33 G C 0.537 175.399 174.900 -0.063 0.000 1.349 33 G CA 0.106 45.184 45.100 -0.036 0.000 0.792 33 G HN 1.082 nan 8.290 nan 0.000 0.481 34 A N -1.084 121.648 122.820 -0.147 0.000 1.978 34 A HA 0.023 4.352 4.320 0.015 0.000 0.220 34 A C 1.723 179.197 177.584 -0.183 0.000 1.170 34 A CA 1.842 53.746 52.037 -0.221 0.000 0.636 34 A CB -0.632 18.140 19.000 -0.380 0.000 0.810 34 A HN 0.653 nan 8.150 nan 0.000 0.448 35 Y N -1.209 119.073 120.300 -0.030 0.000 2.500 35 Y HA 0.369 4.928 4.550 0.015 0.000 0.270 35 Y C 1.410 177.264 175.900 -0.076 0.000 1.134 35 Y CA 0.090 58.170 58.100 -0.034 0.000 1.293 35 Y CB 0.400 38.824 38.460 -0.060 0.000 1.063 35 Y HN 0.520 nan 8.280 nan 0.000 0.534 36 G N -1.105 107.732 108.800 0.062 0.000 2.324 36 G HA2 0.339 4.308 3.960 0.015 0.000 0.293 36 G HA3 0.339 4.308 3.960 0.015 0.000 0.293 36 G C -1.589 173.332 174.900 0.034 0.000 1.297 36 G CA -0.822 44.270 45.100 -0.014 0.000 0.853 36 G HN -0.155 nan 8.290 nan 0.000 0.535 37 S N -1.661 114.071 115.700 0.054 0.000 2.569 37 S HA 0.804 5.283 4.470 0.015 0.000 0.280 37 S C -0.714 174.106 174.600 0.367 0.000 1.111 37 S CA -0.567 57.763 58.200 0.218 0.000 0.887 37 S CB 2.055 65.453 63.200 0.330 0.000 1.095 37 S HN 1.014 nan 8.310 nan 0.000 0.476 38 V N 1.431 121.561 119.914 0.360 0.000 2.604 38 V HA 0.562 4.691 4.120 0.015 0.000 0.305 38 V C -0.540 175.663 176.094 0.183 0.000 1.043 38 V CA -0.603 61.908 62.300 0.353 0.000 0.888 38 V CB 1.518 33.539 31.823 0.330 0.000 0.995 38 V HN 1.024 nan 8.190 nan 0.000 0.429 39 C N 2.925 122.249 119.300 0.041 0.000 2.614 39 C HA 0.877 5.346 4.460 0.015 0.000 0.320 39 C C 0.723 175.691 174.990 -0.037 0.000 1.200 39 C CA -0.798 58.115 59.018 -0.174 0.000 1.700 39 C CB 1.425 28.809 27.740 -0.592 0.000 2.275 39 C HN 1.024 nan 8.230 nan 0.000 0.492 40 A N 1.649 124.456 122.820 -0.021 0.000 2.340 40 A HA 0.860 5.189 4.320 0.015 0.000 0.268 40 A C -0.010 177.590 177.584 0.026 0.000 1.100 40 A CA 0.205 52.259 52.037 0.029 0.000 0.803 40 A CB 0.389 19.418 19.000 0.048 0.000 1.043 40 A HN 1.601 nan 8.150 nan 0.000 0.488 41 A N 0.445 123.317 122.820 0.086 0.000 2.588 41 A HA 0.692 5.021 4.320 0.015 0.000 0.290 41 A C -1.513 176.219 177.584 0.247 0.000 1.136 41 A CA -0.452 51.674 52.037 0.148 0.000 0.681 41 A CB 0.752 19.838 19.000 0.143 0.000 1.282 41 A HN 1.473 nan 8.150 nan 0.000 0.421 42 F N 1.299 121.319 119.950 0.117 0.000 2.426 42 F HA 0.553 5.089 4.527 0.015 0.000 0.348 42 F C -0.428 175.458 175.800 0.143 0.000 1.124 42 F CA -1.001 57.062 58.000 0.106 0.000 1.008 42 F CB 1.429 40.465 39.000 0.061 0.000 1.139 42 F HN 0.526 nan 8.300 nan 0.000 0.452 43 D N 3.933 124.076 120.400 -0.429 0.000 2.411 43 D HA 0.099 4.748 4.640 0.015 0.000 0.225 43 D C 1.249 177.045 176.300 -0.839 0.000 1.156 43 D CA 0.104 53.853 54.000 -0.420 0.000 0.874 43 D CB 1.107 41.828 40.800 -0.132 0.000 1.034 43 D HN 0.679 nan 8.370 nan 0.000 0.502 44 T N 1.133 115.316 114.554 -0.619 0.000 2.929 44 T HA -0.181 4.178 4.350 0.015 0.000 0.271 44 T C 1.651 176.177 174.700 -0.290 0.000 1.085 44 T CA 0.949 62.803 62.100 -0.410 0.000 1.125 44 T CB -0.015 68.780 68.868 -0.123 0.000 0.874 44 T HN 0.387 nan 8.240 nan 0.000 0.494 45 K N 1.388 121.602 120.400 -0.309 0.000 2.062 45 K HA -0.082 4.247 4.320 0.015 0.000 0.205 45 K C 2.247 178.748 176.600 -0.165 0.000 1.051 45 K CA 1.695 57.855 56.287 -0.213 0.000 0.941 45 K CB -0.159 32.208 32.500 -0.221 0.000 0.719 45 K HN 0.589 nan 8.250 nan 0.000 0.440 46 T N -4.424 110.012 114.554 -0.197 0.000 3.001 46 T HA 0.238 4.597 4.350 0.015 0.000 0.251 46 T C 1.230 175.865 174.700 -0.110 0.000 1.040 46 T CA 0.404 62.434 62.100 -0.118 0.000 0.985 46 T CB 0.695 69.513 68.868 -0.082 0.000 1.011 46 T HN 0.338 nan 8.240 nan 0.000 0.509 47 G N 1.616 110.274 108.800 -0.237 0.000 2.168 47 G HA2 -0.219 3.749 3.960 0.015 0.000 0.263 47 G HA3 -0.219 3.749 3.960 0.015 0.000 0.263 47 G C -0.080 174.805 174.900 -0.024 0.000 0.977 47 G CA 0.362 45.383 45.100 -0.131 0.000 0.659 47 G HN 0.646 nan 8.290 nan 0.000 0.533 48 L N 0.061 121.214 121.223 -0.117 0.000 2.334 48 L HA 0.544 4.893 4.340 0.015 0.000 0.277 48 L C 1.150 178.070 176.870 0.084 0.000 1.075 48 L CA -1.019 53.851 54.840 0.050 0.000 0.804 48 L CB 0.930 43.023 42.059 0.057 0.000 1.174 48 L HN 0.081 nan 8.230 nan 0.000 0.438 49 R N 1.857 122.491 120.500 0.222 0.000 2.389 49 R HA 0.405 4.754 4.340 0.015 0.000 0.295 49 R C -0.570 175.823 176.300 0.156 0.000 1.075 49 R CA -0.293 55.944 56.100 0.229 0.000 1.005 49 R CB 0.940 31.367 30.300 0.213 0.000 0.987 49 R HN 0.507 nan 8.270 nan 0.000 0.452 50 V N -0.827 119.162 119.914 0.126 0.000 3.001 50 V HA 0.908 5.037 4.120 0.015 0.000 0.314 50 V C -0.512 175.617 176.094 0.057 0.000 1.099 50 V CA -1.238 61.102 62.300 0.068 0.000 0.989 50 V CB 2.058 33.905 31.823 0.040 0.000 1.040 50 V HN 0.789 nan 8.190 nan 0.000 0.434 51 A N 2.230 125.067 122.820 0.028 0.000 2.317 51 A HA 0.856 5.185 4.320 0.015 0.000 0.327 51 A C -0.589 177.000 177.584 0.010 0.000 1.178 51 A CA -0.658 51.400 52.037 0.034 0.000 0.817 51 A CB 1.398 20.414 19.000 0.027 0.000 1.189 51 A HN 1.419 nan 8.150 nan 0.000 0.489 52 V N 2.937 122.892 119.914 0.069 0.000 2.378 52 V HA 0.380 4.508 4.120 0.015 0.000 0.288 52 V C 0.087 176.360 176.094 0.298 0.000 1.016 52 V CA -0.652 61.733 62.300 0.141 0.000 0.840 52 V CB 1.402 33.360 31.823 0.224 0.000 0.994 52 V HN 0.894 nan 8.190 nan 0.000 0.431 53 K N 4.655 125.135 120.400 0.134 0.000 2.263 53 K HA 0.401 4.730 4.320 0.015 0.000 0.272 53 K C -0.333 176.179 176.600 -0.146 0.000 1.033 53 K CA -0.611 55.720 56.287 0.073 0.000 0.884 53 K CB 0.879 33.367 32.500 -0.020 0.000 1.107 53 K HN 0.628 nan 8.250 nan 0.000 0.460 54 K N 6.554 126.744 120.400 -0.350 0.000 2.264 54 K HA 0.203 4.532 4.320 0.015 0.000 0.277 54 K C -0.423 175.827 176.600 -0.583 0.000 1.067 54 K CA -0.507 55.240 56.287 -0.901 0.000 0.900 54 K CB 0.561 32.079 32.500 -1.637 0.000 1.124 54 K HN 0.639 nan 8.250 nan 0.000 0.469 55 L N 2.712 123.618 121.223 -0.530 0.000 2.453 55 L HA 0.014 4.363 4.340 0.015 0.000 0.272 55 L C 0.683 177.333 176.870 -0.367 0.000 1.182 55 L CA 0.019 54.642 54.840 -0.362 0.000 0.858 55 L CB 1.162 43.008 42.059 -0.356 0.000 1.120 55 L HN 0.607 nan 8.230 nan 0.000 0.474 56 S N 5.028 120.594 115.700 -0.223 0.000 2.400 56 S HA 0.209 4.688 4.470 0.015 0.000 0.295 56 S C 0.332 174.801 174.600 -0.219 0.000 1.113 56 S CA -0.508 57.569 58.200 -0.205 0.000 1.064 56 S CB -0.205 62.925 63.200 -0.117 0.000 0.990 56 S HN 0.631 nan 8.310 nan 0.000 0.502 57 R N 3.368 123.706 120.500 -0.271 0.000 3.022 57 R HA -0.104 4.245 4.340 0.015 0.000 0.248 57 R C -2.075 174.016 176.300 -0.349 0.000 0.874 57 R CA 0.582 56.513 56.100 -0.282 0.000 0.626 57 R CB -1.260 28.893 30.300 -0.245 0.000 1.255 57 R HN 0.600 nan 8.270 nan 0.000 0.496 58 P HA -0.159 nan 4.420 nan 0.000 0.223 58 P C 0.404 177.264 177.300 -0.734 0.000 1.151 58 P CA 1.337 64.020 63.100 -0.695 0.000 0.787 58 P CB 0.114 31.164 31.700 -1.084 0.000 0.788 59 F N 0.165 120.046 119.950 -0.114 0.000 2.791 59 F HA 0.248 4.783 4.527 0.014 0.000 0.308 59 F C 2.152 177.912 175.800 -0.067 0.000 1.138 59 F CA -0.606 57.355 58.000 -0.065 0.000 1.294 59 F CB -0.175 38.768 39.000 -0.096 0.000 0.975 59 F HN -0.104 nan 8.300 nan 0.000 0.512 60 Q N 0.459 120.232 119.800 -0.046 0.000 2.297 60 Q HA 0.016 4.365 4.340 0.015 0.000 0.204 60 Q C 0.643 176.633 176.000 -0.017 0.000 0.962 60 Q CA 0.949 56.690 55.803 -0.104 0.000 0.879 60 Q CB 0.144 28.697 28.738 -0.309 0.000 0.947 60 Q HN 0.366 nan 8.270 nan 0.000 0.462 61 S N -1.854 113.897 115.700 0.084 0.000 2.643 61 S HA 0.368 4.846 4.470 0.015 0.000 0.270 61 S C 0.385 175.101 174.600 0.194 0.000 1.166 61 S CA -0.887 57.407 58.200 0.157 0.000 0.815 61 S CB 0.351 63.690 63.200 0.232 0.000 1.139 61 S HN 0.121 nan 8.310 nan 0.000 0.472 62 I N 0.648 121.319 120.570 0.168 0.000 2.252 62 I HA -0.075 4.104 4.170 0.015 0.000 0.245 62 I C 2.045 178.188 176.117 0.043 0.000 1.102 62 I CA 1.169 62.569 61.300 0.166 0.000 1.385 62 I CB -0.345 37.770 38.000 0.191 0.000 1.064 62 I HN 0.596 nan 8.210 nan 0.000 0.414 63 I N 0.072 120.669 120.570 0.045 0.000 2.179 63 I HA -0.310 3.869 4.170 0.015 0.000 0.242 63 I C 2.431 178.476 176.117 -0.119 0.000 1.088 63 I CA 1.723 62.988 61.300 -0.058 0.000 1.357 63 I CB -0.433 37.535 38.000 -0.053 0.000 1.051 63 I HN 0.176 nan 8.210 nan 0.000 0.409 64 H N -0.091 118.965 119.070 -0.024 0.000 2.321 64 H HA -0.103 4.462 4.556 0.015 0.000 0.300 64 H C 2.258 177.522 175.328 -0.105 0.000 1.087 64 H CA 1.658 57.672 56.048 -0.057 0.000 1.319 64 H CB -0.427 29.322 29.762 -0.023 0.000 1.379 64 H HN 0.343 nan 8.280 nan 0.000 0.501 65 A N 0.830 123.725 122.820 0.124 0.000 1.908 65 A HA -0.232 4.097 4.320 0.015 0.000 0.218 65 A C 2.165 179.742 177.584 -0.013 0.000 1.181 65 A CA 1.909 54.087 52.037 0.236 0.000 0.627 65 A CB -0.451 18.813 19.000 0.440 0.000 0.818 65 A HN 0.379 nan 8.150 nan 0.000 0.445 66 K N -0.652 119.503 120.400 -0.409 0.000 2.103 66 K HA -0.107 4.222 4.320 0.015 0.000 0.204 66 K C 2.334 178.749 176.600 -0.309 0.000 1.052 66 K CA 1.154 56.976 56.287 -0.775 0.000 0.945 66 K CB -0.163 31.699 32.500 -1.063 0.000 0.722 66 K HN 0.445 nan 8.250 nan 0.000 0.443 67 R N 0.103 120.456 120.500 -0.244 0.000 2.081 67 R HA -0.117 4.232 4.340 0.015 0.000 0.235 67 R C 1.814 178.005 176.300 -0.182 0.000 1.131 67 R CA 2.100 58.062 56.100 -0.229 0.000 0.960 67 R CB -0.335 29.748 30.300 -0.362 0.000 0.856 67 R HN 0.168 nan 8.270 nan 0.000 0.436 68 T N 0.158 114.625 114.554 -0.145 0.000 2.652 68 T HA -0.222 4.137 4.350 0.015 0.000 0.267 68 T C 1.389 176.093 174.700 0.005 0.000 1.039 68 T CA 1.684 63.718 62.100 -0.109 0.000 1.153 68 T CB -0.594 68.161 68.868 -0.188 0.000 0.863 68 T HN 0.378 nan 8.240 nan 0.000 0.428 69 Y N 2.244 122.528 120.300 -0.027 0.000 2.114 69 Y HA -0.198 4.360 4.550 0.015 0.000 0.282 69 Y C 2.719 178.532 175.900 -0.144 0.000 1.165 69 Y CA 1.741 59.824 58.100 -0.029 0.000 1.148 69 Y CB -0.343 38.124 38.460 0.011 0.000 0.972 69 Y HN -0.010 nan 8.280 nan 0.000 0.504 70 R N 0.376 120.771 120.500 -0.175 0.000 2.083 70 R HA -0.246 4.102 4.340 0.015 0.000 0.237 70 R C 2.405 178.631 176.300 -0.125 0.000 1.137 70 R CA 2.096 58.128 56.100 -0.114 0.000 0.951 70 R CB -0.497 29.868 30.300 0.108 0.000 0.851 70 R HN 0.589 nan 8.270 nan 0.000 0.434 71 E N 0.043 120.164 120.200 -0.132 0.000 2.077 71 E HA -0.214 4.145 4.350 0.015 0.000 0.193 71 E C 1.997 178.518 176.600 -0.132 0.000 0.989 71 E CA 1.128 57.450 56.400 -0.130 0.000 0.800 71 E CB -0.065 29.546 29.700 -0.149 0.000 0.746 71 E HN 0.267 nan 8.360 nan 0.000 0.452 72 L N 1.299 122.432 121.223 -0.151 0.000 2.046 72 L HA -0.151 4.198 4.340 0.015 0.000 0.208 72 L C 2.263 179.050 176.870 -0.139 0.000 1.077 72 L CA 1.608 56.370 54.840 -0.130 0.000 0.747 72 L CB -0.427 41.581 42.059 -0.085 0.000 0.896 72 L HN 0.027 nan 8.230 nan 0.000 0.432 73 R N -0.327 120.008 120.500 -0.276 0.000 2.083 73 R HA -0.138 4.211 4.340 0.015 0.000 0.237 73 R C 2.292 178.610 176.300 0.029 0.000 1.137 73 R CA 1.868 57.865 56.100 -0.171 0.000 0.951 73 R CB -1.159 28.906 30.300 -0.391 0.000 0.851 73 R HN 0.415 nan 8.270 nan 0.000 0.434 74 L N 0.506 121.711 121.223 -0.029 0.000 1.989 74 L HA -0.188 4.161 4.340 0.015 0.000 0.211 74 L C 2.588 179.435 176.870 -0.039 0.000 1.071 74 L CA 1.298 56.073 54.840 -0.109 0.000 0.749 74 L CB -0.580 41.409 42.059 -0.116 0.000 0.890 74 L HN 0.113 nan 8.230 nan 0.000 0.431 75 L N -0.508 120.695 121.223 -0.034 0.000 2.083 75 L HA -0.228 4.121 4.340 0.015 0.000 0.209 75 L C 2.628 179.535 176.870 0.061 0.000 1.083 75 L CA 1.311 56.146 54.840 -0.008 0.000 0.752 75 L CB -0.469 41.559 42.059 -0.053 0.000 0.899 75 L HN 0.233 nan 8.230 nan 0.000 0.433 76 K N -1.097 119.358 120.400 0.091 0.000 2.147 76 K HA -0.219 4.110 4.320 0.015 0.000 0.205 76 K C 2.021 178.733 176.600 0.187 0.000 1.049 76 K CA 1.249 57.645 56.287 0.183 0.000 0.936 76 K CB -0.135 32.480 32.500 0.191 0.000 0.722 76 K HN 0.286 nan 8.250 nan 0.000 0.446 77 H N -0.302 118.807 119.070 0.066 0.000 2.448 77 H HA 0.118 4.683 4.556 0.014 0.000 0.292 77 H C 0.134 175.531 175.328 0.114 0.000 1.035 77 H CA 0.517 56.608 56.048 0.072 0.000 1.349 77 H CB 0.333 30.081 29.762 -0.023 0.000 1.425 77 H HN -0.097 nan 8.280 nan 0.000 0.539 78 M N 1.911 121.597 119.600 0.142 0.000 2.350 78 M HA 0.112 4.601 4.480 0.015 0.000 0.338 78 M C -0.623 175.720 176.300 0.071 0.000 1.559 78 M CA 0.681 56.087 55.300 0.176 0.000 1.217 78 M CB 0.114 32.781 32.600 0.112 0.000 1.808 78 M HN 0.148 nan 8.290 nan 0.000 0.458 79 K N 3.154 123.577 120.400 0.038 0.000 2.687 79 K HA 0.380 4.708 4.320 0.015 0.000 0.197 79 K C -1.129 175.318 176.600 -0.254 0.000 1.049 79 K CA -0.358 55.892 56.287 -0.062 0.000 1.030 79 K CB 1.176 33.669 32.500 -0.011 0.000 1.261 79 K HN 0.668 nan 8.250 nan 0.000 0.565 80 H N -0.549 118.253 119.070 -0.446 0.000 3.085 80 H HA 0.102 4.666 4.556 0.013 0.000 0.356 80 H C 0.193 175.335 175.328 -0.310 0.000 1.178 80 H CA -0.412 55.294 56.048 -0.570 0.000 1.214 80 H CB 1.497 30.517 29.762 -1.236 0.000 1.881 80 H HN 0.317 nan 8.280 nan 0.000 0.538 81 E N 2.020 121.940 120.200 -0.467 0.000 2.171 81 E HA -0.181 4.177 4.350 0.015 0.000 0.197 81 E C 0.203 176.752 176.600 -0.086 0.000 0.997 81 E CA 1.532 57.786 56.400 -0.243 0.000 0.810 81 E CB 0.050 29.582 29.700 -0.281 0.000 0.738 81 E HN 0.556 nan 8.360 nan 0.000 0.467 82 N N -0.422 118.345 118.700 0.112 0.000 2.251 82 N HA 0.091 4.840 4.740 0.015 0.000 0.217 82 N C -1.292 174.221 175.510 0.005 0.000 1.124 82 N CA -0.214 52.869 53.050 0.055 0.000 0.843 82 N CB 1.305 39.811 38.487 0.031 0.000 1.024 82 N HN -0.162 nan 8.380 nan 0.000 0.501 83 V N 0.946 120.865 119.914 0.008 0.000 2.760 83 V HA 0.299 4.428 4.120 0.015 0.000 0.309 83 V C 0.004 176.087 176.094 -0.018 0.000 1.077 83 V CA -1.177 61.104 62.300 -0.032 0.000 0.910 83 V CB 2.584 34.372 31.823 -0.058 0.000 1.008 83 V HN 0.126 nan 8.190 nan 0.000 0.424 84 I N 2.893 123.453 120.570 -0.016 0.000 2.775 84 I HA 0.407 4.586 4.170 0.015 0.000 0.290 84 I C 0.822 176.944 176.117 0.009 0.000 1.203 84 I CA 1.010 62.306 61.300 -0.008 0.000 1.433 84 I CB 0.529 38.502 38.000 -0.045 0.000 1.354 84 I HN 0.819 nan 8.210 nan 0.000 0.579 85 G N 6.635 115.459 108.800 0.040 0.000 2.600 85 G HA2 0.539 4.508 3.960 0.015 0.000 0.303 85 G HA3 0.539 4.508 3.960 0.015 0.000 0.303 85 G C -1.626 173.299 174.900 0.041 0.000 1.253 85 G CA -0.822 44.309 45.100 0.051 0.000 0.974 85 G HN 0.528 nan 8.290 nan 0.000 0.483 86 L N 1.082 122.347 121.223 0.071 0.000 2.255 86 L HA 0.422 4.771 4.340 0.015 0.000 0.289 86 L C 1.098 178.054 176.870 0.143 0.000 1.046 86 L CA -0.343 54.521 54.840 0.041 0.000 0.816 86 L CB 0.863 42.933 42.059 0.018 0.000 1.197 86 L HN 0.549 nan 8.230 nan 0.000 0.427 87 L N 2.560 123.802 121.223 0.033 0.000 2.095 87 L HA 0.125 4.473 4.340 0.015 0.000 0.204 87 L C 0.106 177.107 176.870 0.219 0.000 1.080 87 L CA 0.834 55.724 54.840 0.083 0.000 0.759 87 L CB -0.006 42.014 42.059 -0.066 0.000 0.914 87 L HN 0.656 nan 8.230 nan 0.000 0.439 88 D N -2.245 118.137 120.400 -0.030 0.000 2.623 88 D HA 0.406 5.055 4.640 0.015 0.000 0.241 88 D C -1.645 174.393 176.300 -0.438 0.000 1.241 88 D CA -0.201 53.724 54.000 -0.126 0.000 0.788 88 D CB 2.663 43.606 40.800 0.238 0.000 1.413 88 D HN -0.281 nan 8.370 nan 0.000 0.429 89 V N 3.059 122.676 119.914 -0.494 0.000 2.808 89 V HA 0.892 5.020 4.120 0.015 0.000 0.308 89 V C -1.648 174.449 176.094 0.006 0.000 1.099 89 V CA -0.494 61.608 62.300 -0.329 0.000 0.920 89 V CB 1.276 32.842 31.823 -0.429 0.000 1.014 89 V HN 0.519 nan 8.190 nan 0.000 0.425 90 F N 2.588 122.591 119.950 0.089 0.000 2.662 90 F HA 0.910 5.445 4.527 0.014 0.000 0.312 90 F C -0.724 175.281 175.800 0.341 0.000 1.113 90 F CA -0.660 57.465 58.000 0.209 0.000 0.951 90 F CB 1.803 40.940 39.000 0.227 0.000 1.344 90 F HN 0.559 nan 8.300 nan 0.000 0.462 91 T N 1.286 116.216 114.554 0.626 0.000 2.912 91 T HA 0.503 4.862 4.350 0.015 0.000 0.299 91 T C -2.339 172.532 174.700 0.286 0.000 1.052 91 T CA -1.897 60.539 62.100 0.560 0.000 0.996 91 T CB 1.948 71.178 68.868 0.604 0.000 1.070 91 T HN 0.553 nan 8.240 nan 0.000 0.465 92 P HA 0.186 nan 4.420 nan 0.000 0.229 92 P C 0.397 177.514 177.300 -0.306 0.000 1.160 92 P CA 0.076 62.723 63.100 -0.755 0.000 0.777 92 P CB -0.240 31.147 31.700 -0.522 0.000 0.814 93 A N 1.041 123.873 122.820 0.019 0.000 2.567 93 A HA -0.001 4.328 4.320 0.015 0.000 0.240 93 A C 1.253 178.892 177.584 0.091 0.000 1.053 93 A CA 0.136 52.236 52.037 0.105 0.000 0.755 93 A CB -0.191 18.989 19.000 0.300 0.000 0.978 93 A HN 0.101 nan 8.150 nan 0.000 0.507 94 R N 0.821 121.353 120.500 0.054 0.000 2.300 94 R HA 0.120 4.469 4.340 0.015 0.000 0.199 94 R C 0.173 176.530 176.300 0.096 0.000 0.920 94 R CA 0.869 57.011 56.100 0.071 0.000 1.046 94 R CB 0.062 30.383 30.300 0.036 0.000 0.984 94 R HN 0.871 nan 8.270 nan 0.000 0.493 95 S N -1.513 114.217 115.700 0.049 0.000 2.615 95 S HA 0.140 4.618 4.470 0.015 0.000 0.269 95 S C 0.269 174.649 174.600 -0.365 0.000 1.161 95 S CA -0.917 57.255 58.200 -0.047 0.000 0.817 95 S CB 1.118 64.294 63.200 -0.039 0.000 1.131 95 S HN -0.031 nan 8.310 nan 0.000 0.467 96 L N 1.335 122.170 121.223 -0.648 0.000 2.042 96 L HA 0.031 4.380 4.340 0.015 0.000 0.210 96 L C 2.161 178.850 176.870 -0.301 0.000 1.076 96 L CA 2.253 56.616 54.840 -0.795 0.000 0.749 96 L CB -1.334 40.414 42.059 -0.518 0.000 0.893 96 L HN 0.867 nan 8.230 nan 0.000 0.432 97 E N 0.037 120.127 120.200 -0.183 0.000 2.110 97 E HA -0.194 4.164 4.350 0.015 0.000 0.193 97 E C 2.057 178.623 176.600 -0.057 0.000 0.988 97 E CA 1.592 57.934 56.400 -0.096 0.000 0.804 97 E CB -0.228 29.432 29.700 -0.067 0.000 0.745 97 E HN 0.625 nan 8.360 nan 0.000 0.458 98 E N -0.514 119.663 120.200 -0.039 0.000 2.481 98 E HA -0.021 4.338 4.350 0.015 0.000 0.195 98 E C -0.259 176.387 176.600 0.077 0.000 1.047 98 E CA -0.300 56.107 56.400 0.011 0.000 0.867 98 E CB 0.033 29.745 29.700 0.020 0.000 0.858 98 E HN 0.127 nan 8.360 nan 0.000 0.513 99 F N 2.020 121.895 119.950 -0.126 0.000 2.462 99 F HA 0.153 4.689 4.527 0.015 0.000 0.360 99 F C 0.543 176.376 175.800 0.055 0.000 1.134 99 F CA -0.267 57.702 58.000 -0.052 0.000 1.148 99 F CB 0.200 39.067 39.000 -0.221 0.000 1.147 99 F HN -0.183 nan 8.300 nan 0.000 0.550 100 N N 3.291 121.905 118.700 -0.143 0.000 2.067 100 N HA 0.058 4.807 4.740 0.015 0.000 0.227 100 N C -1.077 174.315 175.510 -0.196 0.000 1.348 100 N CA 0.015 52.987 53.050 -0.130 0.000 0.879 100 N CB 0.655 39.111 38.487 -0.051 0.000 1.109 100 N HN 0.489 nan 8.380 nan 0.000 0.501 101 D N 0.491 120.786 120.400 -0.175 0.000 2.732 101 D HA 0.424 5.073 4.640 0.015 0.000 0.229 101 D C -0.738 175.536 176.300 -0.044 0.000 1.152 101 D CA -0.289 53.599 54.000 -0.188 0.000 0.854 101 D CB 3.484 44.228 40.800 -0.094 0.000 1.590 101 D HN -0.339 nan 8.370 nan 0.000 0.468 102 V N 2.289 122.064 119.914 -0.232 0.000 2.577 102 V HA 0.384 4.513 4.120 0.015 0.000 0.303 102 V C -1.280 174.594 176.094 -0.367 0.000 1.042 102 V CA -0.707 61.538 62.300 -0.091 0.000 0.872 102 V CB 1.364 33.131 31.823 -0.093 0.000 0.998 102 V HN 0.406 nan 8.190 nan 0.000 0.423 103 Y N 4.586 124.624 120.300 -0.436 0.000 2.393 103 Y HA 0.746 5.305 4.550 0.014 0.000 0.341 103 Y C -0.146 175.367 175.900 -0.645 0.000 0.988 103 Y CA -0.891 56.807 58.100 -0.671 0.000 1.078 103 Y CB 1.849 39.568 38.460 -1.235 0.000 1.203 103 Y HN 0.425 nan 8.280 nan 0.000 0.453 104 L N 3.782 124.836 121.223 -0.282 0.000 2.346 104 L HA 0.805 5.154 4.340 0.015 0.000 0.276 104 L C -1.041 175.721 176.870 -0.179 0.000 1.006 104 L CA -1.122 53.574 54.840 -0.240 0.000 0.817 104 L CB 1.810 43.754 42.059 -0.192 0.000 1.272 104 L HN 0.299 nan 8.230 nan 0.000 0.421 105 V N 0.980 120.789 119.914 -0.176 0.000 2.487 105 V HA 0.699 4.828 4.120 0.015 0.000 0.298 105 V C 0.058 176.084 176.094 -0.114 0.000 1.028 105 V CA -0.430 61.791 62.300 -0.132 0.000 0.860 105 V CB 1.843 33.595 31.823 -0.119 0.000 0.991 105 V HN 0.928 nan 8.190 nan 0.000 0.427 106 T N 0.078 114.573 114.554 -0.099 0.000 2.887 106 T HA 0.506 4.865 4.350 0.015 0.000 0.292 106 T C -0.326 174.323 174.700 -0.086 0.000 1.087 106 T CA -0.794 61.249 62.100 -0.095 0.000 1.009 106 T CB 1.452 70.277 68.868 -0.071 0.000 1.203 106 T HN 0.576 nan 8.240 nan 0.000 0.518 107 H N 0.595 119.665 119.070 0.000 0.000 3.064 107 H HA 0.121 4.685 4.556 0.014 0.000 0.329 107 H C 0.064 175.395 175.328 0.005 0.000 1.020 107 H CA -0.053 56.002 56.048 0.012 0.000 1.402 107 H CB 0.454 30.220 29.762 0.006 0.000 1.379 107 H HN 0.465 nan 8.280 nan 0.000 0.594 108 L N 3.817 125.137 121.223 0.160 0.000 2.367 108 L HA 0.195 4.544 4.340 0.015 0.000 0.275 108 L C -0.207 176.727 176.870 0.108 0.000 1.129 108 L CA 0.152 55.060 54.840 0.115 0.000 0.839 108 L CB 0.392 42.522 42.059 0.118 0.000 1.133 108 L HN 0.534 nan 8.230 nan 0.000 0.453 109 M N 2.976 122.632 119.600 0.093 0.000 2.528 109 M HA 0.522 5.011 4.480 0.015 0.000 0.321 109 M C 0.764 177.132 176.300 0.114 0.000 1.153 109 M CA 0.083 55.435 55.300 0.086 0.000 0.951 109 M CB 2.185 34.820 32.600 0.058 0.000 1.705 109 M HN 0.665 nan 8.290 nan 0.000 0.451 110 G N 0.671 109.522 108.800 0.085 0.000 2.641 110 G HA2 0.406 4.374 3.960 0.015 0.000 0.211 110 G HA3 0.406 4.374 3.960 0.015 0.000 0.211 110 G C 0.095 175.033 174.900 0.065 0.000 1.190 110 G CA 0.175 45.321 45.100 0.077 0.000 0.842 110 G HN 0.813 nan 8.290 nan 0.000 0.585 111 A N 1.329 124.176 122.820 0.044 0.000 2.450 111 A HA 0.526 4.855 4.320 0.015 0.000 0.255 111 A C -0.082 177.521 177.584 0.032 0.000 1.096 111 A CA 0.068 52.121 52.037 0.027 0.000 0.778 111 A CB 0.170 19.178 19.000 0.013 0.000 1.031 111 A HN 0.510 nan 8.150 nan 0.000 0.494 112 D N 1.231 121.646 120.400 0.024 0.000 2.592 112 D HA 0.330 4.979 4.640 0.015 0.000 0.259 112 D C 0.569 176.865 176.300 -0.007 0.000 1.144 112 D CA -0.776 53.235 54.000 0.018 0.000 1.080 112 D CB 0.273 41.093 40.800 0.032 0.000 1.225 112 D HN 0.143 nan 8.370 nan 0.000 0.619 113 L N 0.237 121.446 121.223 -0.024 0.000 2.291 113 L HA 0.078 4.427 4.340 0.015 0.000 0.214 113 L C 1.474 178.334 176.870 -0.016 0.000 1.120 113 L CA 1.419 56.240 54.840 -0.031 0.000 0.799 113 L CB -1.354 40.672 42.059 -0.055 0.000 0.925 113 L HN 0.444 nan 8.230 nan 0.000 0.446 114 N N -0.568 118.124 118.700 -0.012 0.000 2.104 114 N HA -0.214 4.535 4.740 0.015 0.000 0.190 114 N C 1.444 176.960 175.510 0.011 0.000 1.024 114 N CA 1.691 54.746 53.050 0.010 0.000 0.853 114 N CB -0.216 38.279 38.487 0.013 0.000 1.008 114 N HN 0.501 nan 8.380 nan 0.000 0.424 115 N N 0.307 119.009 118.700 0.003 0.000 2.069 115 N HA -0.135 4.614 4.740 0.015 0.000 0.191 115 N C 1.248 176.757 175.510 -0.001 0.000 1.031 115 N CA 0.835 53.887 53.050 0.003 0.000 0.852 115 N CB -0.054 38.434 38.487 0.001 0.000 1.018 115 N HN 0.086 nan 8.380 nan 0.000 0.423 116 I N 0.670 121.235 120.570 -0.007 0.000 2.058 116 I HA -0.220 3.959 4.170 0.015 0.000 0.235 116 I C 2.272 178.386 176.117 -0.004 0.000 1.053 116 I CA 0.949 62.239 61.300 -0.015 0.000 1.313 116 I CB -1.042 36.943 38.000 -0.024 0.000 1.039 116 I HN -0.010 nan 8.210 nan 0.000 0.396 117 V N 1.544 121.463 119.914 0.007 0.000 2.453 117 V HA -0.297 3.832 4.120 0.015 0.000 0.252 117 V C 2.511 178.620 176.094 0.025 0.000 1.068 117 V CA 2.379 64.692 62.300 0.021 0.000 1.070 117 V CB -0.668 31.175 31.823 0.033 0.000 0.664 117 V HN 0.629 nan 8.190 nan 0.000 0.461 118 K N -2.052 118.362 120.400 0.024 0.000 2.242 118 K HA -0.023 4.306 4.320 0.015 0.000 0.200 118 K C 2.030 178.642 176.600 0.020 0.000 1.050 118 K CA 1.363 57.666 56.287 0.027 0.000 0.981 118 K CB -0.452 32.068 32.500 0.034 0.000 0.795 118 K HN 0.492 nan 8.250 nan 0.000 0.477 119 C N 1.089 120.397 119.300 0.013 0.000 2.668 119 C HA 0.123 4.592 4.460 0.015 0.000 0.283 119 C C 1.122 176.115 174.990 0.006 0.000 1.317 119 C CA -0.007 59.016 59.018 0.008 0.000 1.696 119 C CB -0.333 27.409 27.740 0.003 0.000 2.138 119 C HN 0.466 nan 8.230 nan 0.000 0.520 120 Q N 1.240 121.038 119.800 -0.003 0.000 2.417 120 Q HA 0.294 4.642 4.340 0.015 0.000 0.241 120 Q C -0.052 175.954 176.000 0.010 0.000 1.008 120 Q CA 0.400 56.196 55.803 -0.011 0.000 0.901 120 Q CB 0.346 29.053 28.738 -0.051 0.000 1.259 120 Q HN 0.243 nan 8.270 nan 0.000 0.489 121 K N 2.001 122.415 120.400 0.023 0.000 2.300 121 K HA 0.273 4.602 4.320 0.015 0.000 0.264 121 K C -1.423 175.240 176.600 0.104 0.000 1.083 121 K CA 0.080 56.400 56.287 0.056 0.000 0.958 121 K CB -0.314 32.220 32.500 0.058 0.000 1.318 121 K HN 0.551 nan 8.250 nan 0.000 0.448 122 L N 4.351 125.644 121.223 0.117 0.000 2.360 122 L HA 0.242 4.590 4.340 0.015 0.000 0.276 122 L C 0.911 177.939 176.870 0.263 0.000 1.121 122 L CA -0.556 54.424 54.840 0.234 0.000 0.845 122 L CB 0.844 42.998 42.059 0.157 0.000 1.143 122 L HN 0.770 nan 8.230 nan 0.000 0.452 123 T N -2.132 112.646 114.554 0.373 0.000 2.788 123 T HA 0.021 4.380 4.350 0.015 0.000 0.287 123 T C 0.790 175.548 174.700 0.095 0.000 1.007 123 T CA -0.541 61.626 62.100 0.111 0.000 1.005 123 T CB 1.267 70.083 68.868 -0.086 0.000 1.012 123 T HN 0.647 nan 8.240 nan 0.000 0.530 124 D N -0.104 120.337 120.400 0.069 0.000 2.178 124 D HA -0.112 4.537 4.640 0.015 0.000 0.201 124 D C 1.443 177.787 176.300 0.074 0.000 0.980 124 D CA 1.139 55.207 54.000 0.113 0.000 0.842 124 D CB -0.195 40.676 40.800 0.118 0.000 0.948 124 D HN 0.562 nan 8.370 nan 0.000 0.472 125 D N -0.799 119.591 120.400 -0.016 0.000 2.097 125 D HA -0.148 4.501 4.640 0.015 0.000 0.195 125 D C 1.855 178.194 176.300 0.066 0.000 0.989 125 D CA 1.063 55.051 54.000 -0.021 0.000 0.827 125 D CB -0.555 40.162 40.800 -0.139 0.000 0.966 125 D HN 0.529 nan 8.370 nan 0.000 0.456 126 H N -0.190 118.966 119.070 0.144 0.000 2.352 126 H HA -0.070 4.495 4.556 0.014 0.000 0.299 126 H C 2.256 177.678 175.328 0.157 0.000 1.097 126 H CA 0.967 57.113 56.048 0.163 0.000 1.311 126 H CB 0.035 29.869 29.762 0.119 0.000 1.377 126 H HN -0.041 nan 8.280 nan 0.000 0.504 127 V N 0.922 120.992 119.914 0.260 0.000 2.295 127 V HA -0.284 3.845 4.120 0.015 0.000 0.246 127 V C 2.200 178.454 176.094 0.266 0.000 1.049 127 V CA 1.858 64.298 62.300 0.234 0.000 1.024 127 V CB -0.584 31.382 31.823 0.238 0.000 0.648 127 V HN 0.462 nan 8.190 nan 0.000 0.447 128 Q N -0.997 118.916 119.800 0.188 0.000 2.077 128 Q HA -0.268 4.081 4.340 0.015 0.000 0.206 128 Q C 2.184 178.332 176.000 0.246 0.000 0.989 128 Q CA 2.369 58.256 55.803 0.140 0.000 0.853 128 Q CB -0.345 28.362 28.738 -0.052 0.000 0.907 128 Q HN 0.636 nan 8.270 nan 0.000 0.418 129 F N 0.775 120.637 119.950 -0.146 0.000 2.163 129 F HA -0.098 4.437 4.527 0.013 0.000 0.297 129 F C 1.706 177.414 175.800 -0.153 0.000 1.094 129 F CA 1.072 58.779 58.000 -0.488 0.000 1.290 129 F CB -0.251 38.507 39.000 -0.403 0.000 1.017 129 F HN -0.031 nan 8.300 nan 0.000 0.483 130 L N -0.397 120.764 121.223 -0.104 0.000 2.027 130 L HA -0.231 4.118 4.340 0.015 0.000 0.206 130 L C 2.453 179.246 176.870 -0.129 0.000 1.074 130 L CA 0.767 55.497 54.840 -0.183 0.000 0.745 130 L CB -0.670 41.362 42.059 -0.044 0.000 0.898 130 L HN 0.070 nan 8.230 nan 0.000 0.433 131 I N -0.976 119.616 120.570 0.036 0.000 2.315 131 I HA -0.306 3.873 4.170 0.015 0.000 0.248 131 I C 2.492 178.509 176.117 -0.167 0.000 1.117 131 I CA 1.479 62.815 61.300 0.060 0.000 1.404 131 I CB -1.230 36.965 38.000 0.326 0.000 1.071 131 I HN 0.261 nan 8.210 nan 0.000 0.419 132 Y N 2.280 122.358 120.300 -0.370 0.000 2.114 132 Y HA -0.308 4.250 4.550 0.013 0.000 0.282 132 Y C 2.709 178.355 175.900 -0.424 0.000 1.165 132 Y CA 2.046 59.724 58.100 -0.703 0.000 1.148 132 Y CB -0.346 37.839 38.460 -0.459 0.000 0.972 132 Y HN 0.255 nan 8.280 nan 0.000 0.504 133 Q N -0.206 119.337 119.800 -0.428 0.000 2.119 133 Q HA -0.120 4.229 4.340 0.015 0.000 0.201 133 Q C 2.330 178.115 176.000 -0.359 0.000 0.972 133 Q CA 1.778 57.324 55.803 -0.428 0.000 0.847 133 Q CB -0.133 28.350 28.738 -0.425 0.000 0.903 133 Q HN 0.571 nan 8.270 nan 0.000 0.433 134 I N 0.653 121.039 120.570 -0.308 0.000 2.163 134 I HA -0.322 3.856 4.170 0.015 0.000 0.243 134 I C 2.150 178.095 176.117 -0.287 0.000 1.085 134 I CA 1.277 62.426 61.300 -0.252 0.000 1.347 134 I CB -0.320 37.566 38.000 -0.189 0.000 1.044 134 I HN 0.202 nan 8.210 nan 0.000 0.408 135 L N 0.105 121.121 121.223 -0.345 0.000 2.083 135 L HA -0.196 4.153 4.340 0.015 0.000 0.209 135 L C 2.786 179.441 176.870 -0.357 0.000 1.083 135 L CA 1.208 55.846 54.840 -0.337 0.000 0.752 135 L CB -0.546 41.289 42.059 -0.373 0.000 0.899 135 L HN 0.211 nan 8.230 nan 0.000 0.433 136 R N 0.235 120.445 120.500 -0.483 0.000 2.070 136 R HA -0.148 4.201 4.340 0.015 0.000 0.233 136 R C 2.302 178.449 176.300 -0.256 0.000 1.137 136 R CA 1.611 57.502 56.100 -0.348 0.000 0.945 136 R CB -0.579 29.452 30.300 -0.449 0.000 0.845 136 R HN 0.369 nan 8.270 nan 0.000 0.430 137 G N 1.006 109.632 108.800 -0.290 0.000 2.446 137 G HA2 -0.266 3.702 3.960 0.015 0.000 0.217 137 G HA3 -0.266 3.702 3.960 0.015 0.000 0.217 137 G C 1.470 176.167 174.900 -0.339 0.000 1.168 137 G CA 0.677 45.524 45.100 -0.421 0.000 0.771 137 G HN 0.259 nan 8.290 nan 0.000 0.551 138 L N 0.124 121.163 121.223 -0.307 0.000 2.056 138 L HA -0.041 4.308 4.340 0.015 0.000 0.207 138 L C 2.900 179.537 176.870 -0.388 0.000 1.078 138 L CA 1.556 56.155 54.840 -0.402 0.000 0.749 138 L CB -0.318 41.468 42.059 -0.455 0.000 0.901 138 L HN 0.294 nan 8.230 nan 0.000 0.433 139 K N -0.426 119.836 120.400 -0.229 0.000 2.044 139 K HA -0.307 4.022 4.320 0.015 0.000 0.210 139 K C 2.224 178.799 176.600 -0.041 0.000 1.049 139 K CA 2.157 58.392 56.287 -0.087 0.000 0.927 139 K CB -0.416 32.064 32.500 -0.033 0.000 0.713 139 K HN 0.213 nan 8.250 nan 0.000 0.443 140 Y N 1.301 121.462 120.300 -0.233 0.000 2.114 140 Y HA -0.213 4.343 4.550 0.011 0.000 0.284 140 Y C 1.944 177.777 175.900 -0.112 0.000 1.143 140 Y CA 1.938 59.919 58.100 -0.199 0.000 1.135 140 Y CB -0.195 37.967 38.460 -0.496 0.000 0.980 140 Y HN 0.028 nan 8.280 nan 0.000 0.499 141 I N -0.345 120.194 120.570 -0.052 0.000 2.127 141 I HA -0.400 3.779 4.170 0.015 0.000 0.241 141 I C 2.307 178.438 176.117 0.023 0.000 1.075 141 I CA 2.028 63.304 61.300 -0.039 0.000 1.334 141 I CB -0.687 37.313 38.000 0.000 0.000 1.040 141 I HN 0.365 nan 8.210 nan 0.000 0.405 142 H N -0.130 118.911 119.070 -0.048 0.000 2.421 142 H HA -0.137 4.428 4.556 0.014 0.000 0.298 142 H C 2.516 177.819 175.328 -0.041 0.000 1.087 142 H CA 1.174 57.208 56.048 -0.024 0.000 1.330 142 H CB 0.047 29.809 29.762 0.001 0.000 1.388 142 H HN 0.406 nan 8.280 nan 0.000 0.526 143 S N 0.691 116.417 115.700 0.045 0.000 2.442 143 S HA -0.080 4.398 4.470 0.015 0.000 0.236 143 S C 2.055 176.636 174.600 -0.032 0.000 1.007 143 S CA 0.709 58.903 58.200 -0.012 0.000 0.965 143 S CB -0.029 63.139 63.200 -0.054 0.000 0.773 143 S HN 0.408 nan 8.310 nan 0.000 0.504 144 A N 0.853 123.634 122.820 -0.065 0.000 2.307 144 A HA 0.284 4.612 4.320 0.015 0.000 0.218 144 A C 0.460 178.086 177.584 0.071 0.000 1.228 144 A CA 0.331 52.362 52.037 -0.009 0.000 0.857 144 A CB -0.379 18.562 19.000 -0.099 0.000 0.897 144 A HN 0.387 nan 8.150 nan 0.000 0.495 145 D N -0.915 119.514 120.400 0.050 0.000 2.837 145 D HA -0.157 4.492 4.640 0.015 0.000 0.230 145 D C -0.263 176.079 176.300 0.071 0.000 1.152 145 D CA 1.063 55.089 54.000 0.045 0.000 0.736 145 D CB -1.657 39.160 40.800 0.028 0.000 1.084 145 D HN 0.589 nan 8.370 nan 0.000 0.429 146 I N 0.599 121.215 120.570 0.076 0.000 2.353 146 I HA 0.331 4.510 4.170 0.015 0.000 0.293 146 I C 0.896 177.092 176.117 0.131 0.000 0.992 146 I CA -0.695 60.648 61.300 0.073 0.000 1.268 146 I CB 1.263 39.251 38.000 -0.021 0.000 1.387 146 I HN -0.151 nan 8.210 nan 0.000 0.478 147 I N 5.137 125.775 120.570 0.113 0.000 2.378 147 I HA 0.185 4.363 4.170 0.015 0.000 0.291 147 I C 1.123 177.333 176.117 0.156 0.000 0.992 147 I CA -0.548 60.850 61.300 0.162 0.000 1.154 147 I CB 1.546 39.641 38.000 0.158 0.000 1.315 147 I HN 0.670 nan 8.210 nan 0.000 0.448 148 H N 7.038 126.181 119.070 0.122 0.000 2.307 148 H HA -0.011 4.553 4.556 0.014 0.000 0.303 148 H C 1.102 176.448 175.328 0.030 0.000 1.073 148 H CA 2.053 58.137 56.048 0.059 0.000 1.338 148 H CB 0.445 30.232 29.762 0.041 0.000 1.389 148 H HN 0.641 nan 8.280 nan 0.000 0.503 149 R N -1.031 119.613 120.500 0.241 0.000 3.862 149 R HA -0.191 4.158 4.340 0.015 0.000 0.470 149 R C -0.266 176.081 176.300 0.078 0.000 0.879 149 R CA 1.390 57.530 56.100 0.068 0.000 1.508 149 R CB -1.521 28.749 30.300 -0.049 0.000 2.170 149 R HN 0.327 nan 8.270 nan 0.000 0.496 150 D N 0.103 120.696 120.400 0.321 0.000 2.908 150 D HA 0.202 4.851 4.640 0.015 0.000 0.361 150 D C -1.018 175.332 176.300 0.084 0.000 1.416 150 D CA -0.362 53.747 54.000 0.181 0.000 0.796 150 D CB 0.382 41.282 40.800 0.166 0.000 1.185 150 D HN -0.089 nan 8.370 nan 0.000 0.451 151 L N 2.086 123.220 121.223 -0.148 0.000 2.455 151 L HA 0.318 4.667 4.340 0.015 0.000 0.272 151 L C 0.507 177.255 176.870 -0.203 0.000 1.174 151 L CA 0.724 55.357 54.840 -0.345 0.000 0.869 151 L CB 0.055 41.941 42.059 -0.288 0.000 1.130 151 L HN 0.270 nan 8.230 nan 0.000 0.474 152 K N 2.558 122.774 120.400 -0.307 0.000 2.642 152 K HA 0.400 4.729 4.320 0.015 0.000 0.290 152 K C -2.750 173.594 176.600 -0.426 0.000 1.006 152 K CA -1.373 54.569 56.287 -0.575 0.000 0.869 152 K CB 0.562 32.766 32.500 -0.494 0.000 1.499 152 K HN -0.013 nan 8.250 nan 0.000 0.403 153 P HA -0.259 nan 4.420 nan 0.000 0.216 153 P C 1.217 178.444 177.300 -0.122 0.000 1.150 153 P CA 2.044 65.003 63.100 -0.235 0.000 0.843 153 P CB 0.062 31.658 31.700 -0.174 0.000 0.787 154 S N -1.938 113.700 115.700 -0.103 0.000 2.481 154 S HA -0.056 4.423 4.470 0.015 0.000 0.231 154 S C 1.432 176.076 174.600 0.073 0.000 0.996 154 S CA 0.843 59.030 58.200 -0.021 0.000 0.942 154 S CB -1.285 61.893 63.200 -0.036 0.000 0.768 154 S HN 0.231 nan 8.310 nan 0.000 0.520 155 N N 0.504 119.222 118.700 0.030 0.000 2.268 155 N HA 0.345 5.094 4.740 0.015 0.000 0.204 155 N C -1.053 174.461 175.510 0.007 0.000 1.124 155 N CA -0.078 53.019 53.050 0.078 0.000 0.838 155 N CB 0.250 38.783 38.487 0.076 0.000 0.994 155 N HN 0.357 nan 8.380 nan 0.000 0.489 156 L N 1.184 122.394 121.223 -0.022 0.000 2.345 156 L HA 0.559 4.907 4.340 0.015 0.000 0.274 156 L C -0.440 176.419 176.870 -0.017 0.000 0.999 156 L CA -0.804 54.005 54.840 -0.050 0.000 0.849 156 L CB 1.610 43.611 42.059 -0.098 0.000 1.220 156 L HN -0.074 nan 8.230 nan 0.000 0.422 157 A N 3.911 126.725 122.820 -0.010 0.000 2.328 157 A HA 0.763 5.092 4.320 0.015 0.000 0.284 157 A C -0.375 177.193 177.584 -0.027 0.000 1.160 157 A CA -0.341 51.700 52.037 0.006 0.000 0.818 157 A CB 0.898 19.907 19.000 0.015 0.000 1.087 157 A HN 0.427 nan 8.150 nan 0.000 0.504 158 V N 4.167 124.070 119.914 -0.018 0.000 2.569 158 V HA 0.291 4.420 4.120 0.015 0.000 0.301 158 V C -0.310 175.775 176.094 -0.014 0.000 1.044 158 V CA -0.969 61.311 62.300 -0.034 0.000 0.874 158 V CB 1.622 33.419 31.823 -0.044 0.000 1.002 158 V HN 1.116 nan 8.190 nan 0.000 0.424 159 N N 3.266 121.959 118.700 -0.012 0.000 2.495 159 N HA 0.276 5.025 4.740 0.015 0.000 0.294 159 N C 0.671 176.189 175.510 0.014 0.000 1.276 159 N CA -0.514 52.538 53.050 0.004 0.000 0.973 159 N CB 0.683 39.171 38.487 0.002 0.000 1.143 159 N HN 0.431 nan 8.380 nan 0.000 0.589 160 E N -0.857 119.354 120.200 0.020 0.000 2.150 160 E HA -0.062 4.297 4.350 0.015 0.000 0.193 160 E C 0.124 176.746 176.600 0.037 0.000 0.985 160 E CA 1.144 57.557 56.400 0.020 0.000 0.814 160 E CB -0.231 29.481 29.700 0.020 0.000 0.752 160 E HN 0.550 nan 8.360 nan 0.000 0.466 161 D N -0.672 119.762 120.400 0.057 0.000 2.324 161 D HA 0.026 4.674 4.640 0.015 0.000 0.235 161 D C -0.023 176.389 176.300 0.186 0.000 1.095 161 D CA 0.133 54.193 54.000 0.099 0.000 0.871 161 D CB -0.056 40.800 40.800 0.093 0.000 0.906 161 D HN 0.087 nan 8.370 nan 0.000 0.522 162 C N 1.289 120.668 119.300 0.132 0.000 4.358 162 C HA -0.183 4.286 4.460 0.015 0.000 0.287 162 C C 0.604 175.629 174.990 0.058 0.000 1.414 162 C CA 0.047 59.146 59.018 0.135 0.000 1.949 162 C CB -2.276 25.628 27.740 0.274 0.000 1.274 162 C HN 0.389 nan 8.230 nan 0.000 0.793 163 E N -0.327 119.906 120.200 0.055 0.000 2.338 163 E HA 0.509 4.868 4.350 0.015 0.000 0.272 163 E C -0.083 176.446 176.600 -0.119 0.000 1.029 163 E CA -0.059 56.310 56.400 -0.051 0.000 0.872 163 E CB 1.058 30.771 29.700 0.021 0.000 1.015 163 E HN 0.568 nan 8.360 nan 0.000 0.417 164 L N 2.436 123.546 121.223 -0.189 0.000 2.381 164 L HA 0.495 4.844 4.340 0.015 0.000 0.268 164 L C -1.267 175.524 176.870 -0.131 0.000 0.997 164 L CA -0.566 54.174 54.840 -0.166 0.000 0.818 164 L CB 1.292 43.214 42.059 -0.229 0.000 1.310 164 L HN 0.379 nan 8.230 nan 0.000 0.416 165 K N 5.196 125.538 120.400 -0.096 0.000 2.427 165 K HA 0.523 4.852 4.320 0.015 0.000 0.252 165 K C -1.270 175.290 176.600 -0.067 0.000 0.931 165 K CA -0.652 55.590 56.287 -0.074 0.000 0.793 165 K CB 2.406 34.873 32.500 -0.055 0.000 1.211 165 K HN 0.517 nan 8.250 nan 0.000 0.426 166 I N 5.112 125.644 120.570 -0.064 0.000 2.441 166 I HA 0.177 4.356 4.170 0.015 0.000 0.287 166 I C -0.125 175.996 176.117 0.008 0.000 1.049 166 I CA -0.393 60.882 61.300 -0.041 0.000 1.381 166 I CB 0.255 38.228 38.000 -0.046 0.000 1.409 166 I HN 0.412 nan 8.210 nan 0.000 0.523 167 L N 3.526 124.778 121.223 0.047 0.000 2.332 167 L HA 0.773 5.121 4.340 0.015 0.000 0.242 167 L C -1.169 175.798 176.870 0.161 0.000 1.127 167 L CA -0.738 54.123 54.840 0.034 0.000 0.948 167 L CB 1.201 43.204 42.059 -0.092 0.000 1.553 167 L HN 0.290 nan 8.230 nan 0.000 0.419 168 D N -0.576 119.841 120.400 0.029 0.000 2.386 168 D HA 0.306 4.954 4.640 0.015 0.000 0.247 168 D C -0.907 175.411 176.300 0.031 0.000 1.336 168 D CA -0.162 53.880 54.000 0.070 0.000 0.976 168 D CB 1.002 41.763 40.800 -0.066 0.000 1.257 168 D HN 0.588 nan 8.370 nan 0.000 0.570 169 F N 1.531 121.500 119.950 0.032 0.000 2.725 169 F HA 0.237 4.774 4.527 0.015 0.000 0.303 169 F C 1.663 177.468 175.800 0.007 0.000 1.167 169 F CA -0.351 57.657 58.000 0.014 0.000 1.403 169 F CB 0.694 39.703 39.000 0.014 0.000 1.077 169 F HN 0.410 nan 8.300 nan 0.000 0.537 170 G N 1.387 110.305 108.800 0.197 0.000 2.404 170 G HA2 0.166 4.134 3.960 0.015 0.000 0.289 170 G HA3 0.166 4.134 3.960 0.015 0.000 0.289 170 G C 0.538 175.507 174.900 0.115 0.000 1.074 170 G CA -0.255 44.912 45.100 0.112 0.000 1.210 170 G HN 0.458 nan 8.290 nan 0.000 0.434 171 L N 1.653 122.947 121.223 0.118 0.000 2.693 171 L HA 0.338 4.687 4.340 0.015 0.000 0.235 171 L C 1.472 178.405 176.870 0.106 0.000 1.127 171 L CA -0.062 54.864 54.840 0.144 0.000 0.914 171 L CB 0.105 42.221 42.059 0.096 0.000 1.193 171 L HN 0.539 nan 8.230 nan 0.000 0.502 172 A N 0.515 123.348 122.820 0.022 0.000 2.337 172 A HA 0.678 5.006 4.320 0.015 0.000 0.331 172 A C -0.270 177.249 177.584 -0.107 0.000 1.137 172 A CA -0.599 51.365 52.037 -0.121 0.000 0.807 172 A CB 0.684 19.575 19.000 -0.181 0.000 1.250 172 A HN 0.199 nan 8.150 nan 0.000 0.468 173 R N 1.134 121.515 120.500 -0.197 0.000 2.316 173 R HA 0.205 4.554 4.340 0.015 0.000 0.314 173 R C -0.970 175.265 176.300 -0.109 0.000 1.069 173 R CA -0.082 55.974 56.100 -0.073 0.000 0.959 173 R CB 0.083 30.303 30.300 -0.132 0.000 0.987 173 R HN 0.757 nan 8.270 nan 0.000 0.446 174 H N 1.448 120.544 119.070 0.044 0.000 4.160 174 H HA -0.027 4.537 4.556 0.014 0.000 0.191 174 H C 0.693 176.025 175.328 0.008 0.000 1.546 174 H CA 0.078 56.134 56.048 0.014 0.000 1.415 174 H CB -0.634 29.137 29.762 0.014 0.000 1.703 174 H HN 0.610 nan 8.280 nan 0.000 0.771 175 T N -2.451 112.139 114.554 0.061 0.000 2.734 175 T HA -0.080 4.279 4.350 0.015 0.000 0.314 175 T C 1.383 176.115 174.700 0.053 0.000 1.057 175 T CA -0.660 61.464 62.100 0.039 0.000 1.047 175 T CB 0.919 69.787 68.868 -0.000 0.000 0.991 175 T HN 0.317 nan 8.240 nan 0.000 0.540 176 D N 0.268 120.692 120.400 0.039 0.000 2.104 176 D HA -0.119 4.529 4.640 0.015 0.000 0.194 176 D C 1.740 178.068 176.300 0.047 0.000 0.994 176 D CA 1.669 55.695 54.000 0.043 0.000 0.830 176 D CB -0.522 40.286 40.800 0.013 0.000 0.959 176 D HN 0.828 nan 8.370 nan 0.000 0.452 177 D N 0.635 121.050 120.400 0.024 0.000 2.123 177 D HA -0.152 4.496 4.640 0.015 0.000 0.196 177 D C 1.748 178.059 176.300 0.017 0.000 0.992 177 D CA 1.029 55.039 54.000 0.017 0.000 0.833 177 D CB 0.083 40.883 40.800 0.001 0.000 0.954 177 D HN 0.190 nan 8.370 nan 0.000 0.455 178 E N -0.870 119.339 120.200 0.014 0.000 2.204 178 E HA -0.106 4.253 4.350 0.015 0.000 0.194 178 E C 1.521 178.125 176.600 0.006 0.000 0.989 178 E CA 0.585 56.986 56.400 0.002 0.000 0.824 178 E CB -0.015 29.686 29.700 0.000 0.000 0.756 178 E HN 0.447 nan 8.360 nan 0.000 0.477 179 M N 0.554 120.179 119.600 0.040 0.000 2.495 179 M HA 0.081 4.570 4.480 0.015 0.000 0.237 179 M C 0.356 176.687 176.300 0.052 0.000 1.131 179 M CA 0.485 55.797 55.300 0.020 0.000 1.032 179 M CB 0.102 32.746 32.600 0.073 0.000 1.513 179 M HN -0.234 nan 8.290 nan 0.000 0.488 180 T N 0.973 115.575 114.554 0.080 0.000 2.845 180 T HA 0.598 4.957 4.350 0.015 0.000 0.288 180 T C 0.773 175.515 174.700 0.070 0.000 0.980 180 T CA 0.469 62.641 62.100 0.119 0.000 1.071 180 T CB 1.600 70.522 68.868 0.090 0.000 0.941 180 T HN 0.632 nan 8.240 nan 0.000 0.487 181 G N 1.969 110.837 108.800 0.114 0.000 2.508 181 G HA2 -0.223 3.746 3.960 0.015 0.000 0.220 181 G HA3 -0.223 3.746 3.960 0.015 0.000 0.220 181 G C -0.812 174.202 174.900 0.190 0.000 1.287 181 G CA -0.571 44.615 45.100 0.143 0.000 0.916 181 G HN 0.750 nan 8.290 nan 0.000 0.574 182 Y N 1.750 122.113 120.300 0.104 0.000 2.724 182 Y HA 0.498 5.057 4.550 0.015 0.000 0.332 182 Y C 0.756 176.676 175.900 0.033 0.000 1.276 182 Y CA -0.094 58.151 58.100 0.242 0.000 1.597 182 Y CB -0.088 38.525 38.460 0.256 0.000 1.584 182 Y HN 1.088 nan 8.280 nan 0.000 0.478 183 V N 1.171 120.761 119.914 -0.540 0.000 2.686 183 V HA 0.735 4.864 4.120 0.015 0.000 0.306 183 V C 0.565 175.573 176.094 -1.809 0.000 1.065 183 V CA -0.354 61.386 62.300 -0.935 0.000 0.894 183 V CB 1.078 32.651 31.823 -0.417 0.000 1.004 183 V HN 0.490 nan 8.190 nan 0.000 0.424 184 A N 2.782 124.588 122.820 -1.690 0.000 2.070 184 A HA -0.052 4.277 4.320 0.015 0.000 0.220 184 A C 2.131 179.509 177.584 -0.342 0.000 1.159 184 A CA 2.210 53.615 52.037 -1.054 0.000 0.656 184 A CB -0.869 17.916 19.000 -0.358 0.000 0.800 184 A HN 1.579 nan 8.150 nan 0.000 0.453 185 T N -2.672 111.685 114.554 -0.328 0.000 2.897 185 T HA -0.175 4.184 4.350 0.015 0.000 0.271 185 T C 1.780 176.420 174.700 -0.099 0.000 1.084 185 T CA 1.613 63.649 62.100 -0.106 0.000 1.123 185 T CB -0.198 68.640 68.868 -0.051 0.000 0.865 185 T HN 0.537 nan 8.240 nan 0.000 0.496 186 R N -1.628 118.730 120.500 -0.237 0.000 2.344 186 R HA 0.168 4.516 4.340 0.015 0.000 0.209 186 R C 1.521 177.816 176.300 -0.007 0.000 0.886 186 R CA -0.170 55.832 56.100 -0.164 0.000 1.040 186 R CB 0.161 30.300 30.300 -0.268 0.000 1.114 186 R HN 0.367 nan 8.270 nan 0.000 0.547 187 W N 0.153 121.382 121.300 -0.117 0.000 2.421 187 W HA -0.107 4.562 4.660 0.014 0.000 0.270 187 W C 0.720 177.031 176.519 -0.347 0.000 1.233 187 W CA 0.687 57.862 57.345 -0.283 0.000 1.226 187 W CB -0.534 28.625 29.460 -0.502 0.000 1.121 187 W HN 0.160 nan 8.180 nan 0.000 0.579 188 Y N -0.474 119.996 120.300 0.283 0.000 2.458 188 Y HA 0.229 4.788 4.550 0.015 0.000 0.256 188 Y C 1.215 177.271 175.900 0.260 0.000 1.159 188 Y CA -0.322 57.931 58.100 0.255 0.000 1.261 188 Y CB -0.297 38.251 38.460 0.146 0.000 1.119 188 Y HN -0.399 nan 8.280 nan 0.000 0.524 189 R N 1.461 122.102 120.500 0.234 0.000 2.438 189 R HA 0.448 4.797 4.340 0.015 0.000 0.287 189 R C 0.337 176.589 176.300 -0.080 0.000 1.077 189 R CA -0.217 55.916 56.100 0.054 0.000 1.034 189 R CB 0.754 30.994 30.300 -0.100 0.000 0.993 189 R HN 0.153 nan 8.270 nan 0.000 0.459 190 A N 5.338 128.016 122.820 -0.236 0.000 2.531 190 A HA 0.112 4.441 4.320 0.015 0.000 0.236 190 A C -1.260 175.840 177.584 -0.807 0.000 1.062 190 A CA -1.043 50.527 52.037 -0.779 0.000 0.760 190 A CB 0.016 18.770 19.000 -0.411 0.000 0.995 190 A HN 0.510 nan 8.150 nan 0.000 0.501 191 P HA -0.187 nan 4.420 nan 0.000 0.218 191 P C 1.125 177.631 177.300 -1.323 0.000 1.149 191 P CA 1.506 63.943 63.100 -1.105 0.000 0.817 191 P CB 0.052 31.049 31.700 -1.171 0.000 0.785 192 E N 1.138 120.744 120.200 -0.990 0.000 2.204 192 E HA -0.147 4.212 4.350 0.015 0.000 0.194 192 E C 2.027 178.411 176.600 -0.360 0.000 0.989 192 E CA 1.201 57.257 56.400 -0.573 0.000 0.824 192 E CB -1.086 28.597 29.700 -0.029 0.000 0.756 192 E HN 0.413 nan 8.360 nan 0.000 0.477 193 I N -2.732 117.611 120.570 -0.377 0.000 2.867 193 I HA 0.110 4.289 4.170 0.015 0.000 0.265 193 I C 2.796 178.748 176.117 -0.274 0.000 1.162 193 I CA 0.211 61.334 61.300 -0.295 0.000 1.471 193 I CB -0.316 37.429 38.000 -0.425 0.000 1.123 193 I HN -0.093 nan 8.210 nan 0.000 0.440 194 M N 1.518 120.910 119.600 -0.347 0.000 2.108 194 M HA -0.112 4.377 4.480 0.015 0.000 0.261 194 M C 1.444 177.656 176.300 -0.147 0.000 1.066 194 M CA 2.036 57.185 55.300 -0.252 0.000 1.107 194 M CB 0.070 32.482 32.600 -0.314 0.000 1.356 194 M HN 0.348 nan 8.290 nan 0.000 0.406 195 L N -0.200 120.829 121.223 -0.323 0.000 2.808 195 L HA 0.179 4.528 4.340 0.015 0.000 0.246 195 L C -0.062 176.768 176.870 -0.068 0.000 1.153 195 L CA -0.403 54.322 54.840 -0.192 0.000 0.956 195 L CB -0.045 41.848 42.059 -0.276 0.000 1.270 195 L HN 0.306 nan 8.230 nan 0.000 0.528 196 N N 0.020 118.669 118.700 -0.086 0.000 2.705 196 N HA -0.236 4.513 4.740 0.015 0.000 0.255 196 N C 0.415 176.040 175.510 0.192 0.000 1.008 196 N CA 0.570 53.652 53.050 0.053 0.000 0.742 196 N CB -0.914 37.609 38.487 0.060 0.000 0.906 196 N HN 0.435 nan 8.380 nan 0.000 0.541 197 W N -0.078 121.222 121.300 -0.001 0.000 2.436 197 W HA 0.117 4.786 4.660 0.014 0.000 0.284 197 W C 1.706 178.207 176.519 -0.031 0.000 1.225 197 W CA 0.770 58.105 57.345 -0.016 0.000 1.271 197 W CB -0.176 29.270 29.460 -0.025 0.000 1.114 197 W HN 0.439 nan 8.180 nan 0.000 0.559 198 M N -3.501 116.226 119.600 0.212 0.000 3.069 198 M HA 0.290 4.778 4.480 0.015 0.000 0.274 198 M C -1.348 175.003 176.300 0.085 0.000 1.146 198 M CA -0.838 54.506 55.300 0.074 0.000 0.807 198 M CB 1.660 34.330 32.600 0.115 0.000 1.621 198 M HN -0.209 nan 8.290 nan 0.000 0.521 199 H N 1.107 120.205 119.070 0.046 0.000 2.848 199 H HA 0.387 4.952 4.556 0.015 0.000 0.317 199 H C -1.173 174.130 175.328 -0.040 0.000 1.046 199 H CA 0.073 56.089 56.048 -0.052 0.000 1.470 199 H CB 0.420 30.120 29.762 -0.102 0.000 1.483 199 H HN 0.519 nan 8.280 nan 0.000 0.548 200 Y N 1.918 122.299 120.300 0.135 0.000 2.545 200 Y HA 0.428 4.987 4.550 0.014 0.000 0.324 200 Y C -0.175 175.744 175.900 0.031 0.000 1.220 200 Y CA -1.297 56.840 58.100 0.061 0.000 1.290 200 Y CB 0.791 39.265 38.460 0.023 0.000 1.355 200 Y HN 0.752 nan 8.280 nan 0.000 0.516 201 N N -1.825 117.014 118.700 0.231 0.000 3.418 201 N HA 0.124 4.873 4.740 0.015 0.000 0.316 201 N C 0.144 175.737 175.510 0.138 0.000 1.601 201 N CA -0.430 52.676 53.050 0.093 0.000 0.805 201 N CB 0.217 38.706 38.487 0.003 0.000 1.873 201 N HN 0.750 nan 8.380 nan 0.000 0.615 202 Q N -1.133 118.643 119.800 -0.040 0.000 2.364 202 Q HA -0.061 4.288 4.340 0.015 0.000 0.209 202 Q C 0.175 176.112 176.000 -0.105 0.000 0.977 202 Q CA 1.816 57.482 55.803 -0.228 0.000 0.885 202 Q CB -0.816 27.488 28.738 -0.723 0.000 0.941 202 Q HN 0.673 nan 8.270 nan 0.000 0.464 203 T N 1.658 116.218 114.554 0.010 0.000 2.897 203 T HA -0.113 4.246 4.350 0.015 0.000 0.271 203 T C 1.955 176.752 174.700 0.161 0.000 1.084 203 T CA 1.336 63.499 62.100 0.104 0.000 1.123 203 T CB -0.493 68.440 68.868 0.108 0.000 0.865 203 T HN 0.463 nan 8.240 nan 0.000 0.496 204 V N 0.981 120.975 119.914 0.134 0.000 2.453 204 V HA -0.212 3.917 4.120 0.015 0.000 0.252 204 V C 1.932 178.136 176.094 0.184 0.000 1.068 204 V CA 1.901 64.268 62.300 0.111 0.000 1.070 204 V CB -0.655 31.150 31.823 -0.029 0.000 0.664 204 V HN 0.247 nan 8.190 nan 0.000 0.461 205 D N 0.338 120.861 120.400 0.204 0.000 2.183 205 D HA -0.007 4.642 4.640 0.015 0.000 0.203 205 D C 2.176 178.592 176.300 0.194 0.000 0.969 205 D CA 1.176 55.303 54.000 0.212 0.000 0.842 205 D CB -0.063 40.930 40.800 0.320 0.000 0.957 205 D HN 0.422 nan 8.370 nan 0.000 0.484 206 I N 0.383 121.091 120.570 0.230 0.000 2.315 206 I HA -0.202 3.977 4.170 0.015 0.000 0.248 206 I C 2.329 178.561 176.117 0.192 0.000 1.117 206 I CA 0.623 62.032 61.300 0.183 0.000 1.404 206 I CB -0.906 37.204 38.000 0.183 0.000 1.071 206 I HN 0.269 nan 8.210 nan 0.000 0.419 207 W N 2.111 123.467 121.300 0.093 0.000 2.335 207 W HA -0.246 4.422 4.660 0.014 0.000 0.311 207 W C 2.529 179.123 176.519 0.124 0.000 1.213 207 W CA 1.914 59.324 57.345 0.107 0.000 1.274 207 W CB -0.280 29.229 29.460 0.081 0.000 1.148 207 W HN 0.103 nan 8.180 nan 0.000 0.498 208 S N 0.720 116.611 115.700 0.318 0.000 2.370 208 S HA -0.194 4.284 4.470 0.015 0.000 0.226 208 S C 1.828 176.492 174.600 0.105 0.000 1.033 208 S CA 1.732 60.076 58.200 0.240 0.000 1.011 208 S CB -0.785 62.525 63.200 0.182 0.000 0.852 208 S HN 0.136 nan 8.310 nan 0.000 0.457 209 V N 1.794 121.737 119.914 0.048 0.000 2.343 209 V HA -0.135 3.994 4.120 0.015 0.000 0.247 209 V C 2.685 178.757 176.094 -0.035 0.000 1.051 209 V CA 1.876 64.175 62.300 -0.003 0.000 1.036 209 V CB -1.621 30.197 31.823 -0.008 0.000 0.654 209 V HN 0.580 nan 8.190 nan 0.000 0.451 210 G N -0.851 107.898 108.800 -0.085 0.000 2.469 210 G HA2 -0.303 3.665 3.960 0.015 0.000 0.219 210 G HA3 -0.303 3.665 3.960 0.015 0.000 0.219 210 G C 1.733 176.508 174.900 -0.207 0.000 1.150 210 G CA 1.490 46.481 45.100 -0.182 0.000 0.763 210 G HN 0.544 nan 8.290 nan 0.000 0.561 211 C N 0.290 119.487 119.300 -0.171 0.000 2.429 211 C HA 0.039 4.508 4.460 0.015 0.000 0.277 211 C C 2.857 177.877 174.990 0.050 0.000 1.262 211 C CA 0.569 59.535 59.018 -0.088 0.000 1.733 211 C CB -1.039 26.749 27.740 0.081 0.000 2.010 211 C HN 0.482 nan 8.230 nan 0.000 0.483 212 I N 0.494 121.136 120.570 0.120 0.000 2.179 212 I HA -0.282 3.897 4.170 0.015 0.000 0.242 212 I C 2.665 178.788 176.117 0.009 0.000 1.088 212 I CA 1.760 63.112 61.300 0.086 0.000 1.357 212 I CB -0.473 37.526 38.000 -0.001 0.000 1.051 212 I HN 0.368 nan 8.210 nan 0.000 0.409 213 M N 0.804 120.380 119.600 -0.039 0.000 2.086 213 M HA -0.217 4.272 4.480 0.015 0.000 0.261 213 M C 2.467 178.685 176.300 -0.137 0.000 1.067 213 M CA 2.188 57.449 55.300 -0.065 0.000 1.116 213 M CB -0.149 32.399 32.600 -0.086 0.000 1.348 213 M HN 0.261 nan 8.290 nan 0.000 0.407 214 A N 0.163 122.850 122.820 -0.221 0.000 1.892 214 A HA -0.290 4.039 4.320 0.015 0.000 0.218 214 A C 1.968 179.505 177.584 -0.078 0.000 1.188 214 A CA 2.305 54.181 52.037 -0.267 0.000 0.631 214 A CB -1.078 17.770 19.000 -0.253 0.000 0.822 214 A HN 0.750 nan 8.150 nan 0.000 0.447 215 E N -0.246 119.931 120.200 -0.038 0.000 2.150 215 E HA -0.115 4.244 4.350 0.015 0.000 0.193 215 E C 1.913 178.527 176.600 0.023 0.000 0.985 215 E CA 0.818 57.223 56.400 0.009 0.000 0.814 215 E CB -0.203 29.539 29.700 0.069 0.000 0.752 215 E HN 0.650 nan 8.360 nan 0.000 0.466 216 L N 0.479 121.714 121.223 0.019 0.000 2.083 216 L HA -0.194 4.155 4.340 0.015 0.000 0.209 216 L C 2.518 179.412 176.870 0.040 0.000 1.083 216 L CA 0.877 55.738 54.840 0.035 0.000 0.752 216 L CB -0.428 41.659 42.059 0.046 0.000 0.899 216 L HN 0.270 nan 8.230 nan 0.000 0.433 217 L N -0.527 120.704 121.223 0.014 0.000 2.072 217 L HA -0.139 4.210 4.340 0.015 0.000 0.205 217 L C 2.649 179.552 176.870 0.055 0.000 1.079 217 L CA 1.848 56.703 54.840 0.024 0.000 0.752 217 L CB -0.622 41.410 42.059 -0.047 0.000 0.906 217 L HN 0.436 nan 8.230 nan 0.000 0.436 218 T N -4.823 109.767 114.554 0.060 0.000 3.014 218 T HA 0.226 4.584 4.350 0.015 0.000 0.250 218 T C 1.496 176.213 174.700 0.028 0.000 1.060 218 T CA 0.498 62.633 62.100 0.058 0.000 1.040 218 T CB 0.692 69.599 68.868 0.065 0.000 0.971 218 T HN 0.400 nan 8.240 nan 0.000 0.497 219 G N 1.960 110.776 108.800 0.027 0.000 2.148 219 G HA2 -0.209 3.760 3.960 0.015 0.000 0.254 219 G HA3 -0.209 3.760 3.960 0.015 0.000 0.254 219 G C 0.014 174.919 174.900 0.009 0.000 0.981 219 G CA -0.016 45.098 45.100 0.023 0.000 0.670 219 G HN 0.681 nan 8.290 nan 0.000 0.528 220 R N -0.009 120.484 120.500 -0.011 0.000 2.744 220 R HA 0.542 4.891 4.340 0.015 0.000 0.279 220 R C -0.042 176.204 176.300 -0.090 0.000 0.977 220 R CA -0.491 55.579 56.100 -0.050 0.000 0.906 220 R CB 0.750 31.006 30.300 -0.074 0.000 1.197 220 R HN 0.133 nan 8.270 nan 0.000 0.463 221 T N 2.632 117.096 114.554 -0.150 0.000 2.934 221 T HA -0.018 4.341 4.350 0.015 0.000 0.306 221 T C 1.554 176.047 174.700 -0.345 0.000 1.042 221 T CA -0.116 61.827 62.100 -0.262 0.000 1.145 221 T CB 0.528 69.086 68.868 -0.516 0.000 0.982 221 T HN 0.356 nan 8.240 nan 0.000 0.544 222 L N 2.604 123.580 121.223 -0.412 0.000 2.044 222 L HA 0.289 4.638 4.340 0.015 0.000 0.205 222 L C 0.547 176.979 176.870 -0.730 0.000 1.075 222 L CA 1.616 56.079 54.840 -0.628 0.000 0.747 222 L CB -0.161 41.401 42.059 -0.828 0.000 0.903 222 L HN 0.711 nan 8.230 nan 0.000 0.435 223 F N 1.251 121.032 119.950 -0.282 0.000 2.542 223 F HA 0.360 4.896 4.527 0.014 0.000 0.323 223 F C -1.990 173.510 175.800 -0.500 0.000 1.411 223 F CA -1.610 56.242 58.000 -0.246 0.000 1.124 223 F CB 0.458 39.418 39.000 -0.067 0.000 1.331 223 F HN 0.034 nan 8.300 nan 0.000 0.560 224 P HA 0.096 nan 4.420 nan 0.000 0.230 224 P C 0.526 177.598 177.300 -0.381 0.000 1.791 224 P CA 0.309 62.611 63.100 -1.329 0.000 1.020 224 P CB 0.248 31.305 31.700 -1.072 0.000 1.977 225 G N 1.494 110.262 108.800 -0.054 0.000 2.441 225 G HA2 0.184 4.153 3.960 0.015 0.000 0.243 225 G HA3 0.184 4.153 3.960 0.015 0.000 0.243 225 G C 1.204 176.374 174.900 0.450 0.000 1.281 225 G CA -0.188 45.044 45.100 0.219 0.000 0.854 225 G HN 0.345 nan 8.290 nan 0.000 0.560 226 T N -1.701 113.071 114.554 0.364 0.000 3.118 226 T HA 0.183 4.541 4.350 0.015 0.000 0.260 226 T C 0.400 175.264 174.700 0.274 0.000 1.139 226 T CA 0.828 63.157 62.100 0.382 0.000 1.085 226 T CB -0.412 68.576 68.868 0.200 0.000 0.934 226 T HN 0.809 nan 8.240 nan 0.000 0.518 227 D N -2.380 118.155 120.400 0.225 0.000 2.808 227 D HA 0.136 4.784 4.640 0.015 0.000 0.294 227 D C 0.343 176.748 176.300 0.175 0.000 1.278 227 D CA -0.891 53.227 54.000 0.195 0.000 0.756 227 D CB -0.014 40.887 40.800 0.168 0.000 1.271 227 D HN -0.030 nan 8.370 nan 0.000 0.425 228 H N -0.519 118.577 119.070 0.043 0.000 2.353 228 H HA -0.094 4.471 4.556 0.015 0.000 0.298 228 H C 1.407 176.748 175.328 0.022 0.000 1.103 228 H CA 1.468 57.523 56.048 0.013 0.000 1.293 228 H CB 0.114 29.861 29.762 -0.025 0.000 1.372 228 H HN 0.318 nan 8.280 nan 0.000 0.501 229 I N 0.765 121.432 120.570 0.161 0.000 2.277 229 I HA -0.174 4.005 4.170 0.015 0.000 0.243 229 I C 2.292 178.488 176.117 0.131 0.000 1.094 229 I CA 1.060 62.435 61.300 0.126 0.000 1.393 229 I CB -1.071 36.964 38.000 0.059 0.000 1.078 229 I HN 0.189 nan 8.210 nan 0.000 0.417 230 D N 0.646 121.118 120.400 0.120 0.000 2.123 230 D HA -0.272 4.376 4.640 0.015 0.000 0.196 230 D C 2.255 178.616 176.300 0.101 0.000 0.992 230 D CA 1.459 55.525 54.000 0.110 0.000 0.833 230 D CB 0.034 40.905 40.800 0.118 0.000 0.954 230 D HN 0.318 nan 8.370 nan 0.000 0.455 231 Q N -0.784 119.075 119.800 0.099 0.000 2.084 231 Q HA -0.153 4.196 4.340 0.015 0.000 0.202 231 Q C 2.200 178.195 176.000 -0.008 0.000 0.978 231 Q CA 1.009 56.850 55.803 0.062 0.000 0.844 231 Q CB -0.220 28.555 28.738 0.061 0.000 0.898 231 Q HN 0.366 nan 8.270 nan 0.000 0.426 232 L N 1.226 122.459 121.223 0.017 0.000 2.013 232 L HA -0.231 4.118 4.340 0.015 0.000 0.212 232 L C 1.938 178.831 176.870 0.039 0.000 1.073 232 L CA 1.964 56.816 54.840 0.020 0.000 0.753 232 L CB -0.327 41.813 42.059 0.134 0.000 0.890 232 L HN 0.084 nan 8.230 nan 0.000 0.432 233 K N -0.802 119.645 120.400 0.078 0.000 2.063 233 K HA -0.159 4.170 4.320 0.015 0.000 0.208 233 K C 2.076 178.712 176.600 0.061 0.000 1.048 233 K CA 1.732 58.065 56.287 0.076 0.000 0.928 233 K CB -0.349 32.203 32.500 0.087 0.000 0.713 233 K HN 0.362 nan 8.250 nan 0.000 0.442 234 L N 0.726 121.987 121.223 0.062 0.000 2.046 234 L HA -0.199 4.150 4.340 0.015 0.000 0.208 234 L C 2.359 179.294 176.870 0.110 0.000 1.077 234 L CA 1.147 56.056 54.840 0.115 0.000 0.747 234 L CB -0.470 41.700 42.059 0.185 0.000 0.896 234 L HN 0.180 nan 8.230 nan 0.000 0.432 235 I N -0.182 120.295 120.570 -0.155 0.000 2.142 235 I HA -0.324 3.855 4.170 0.015 0.000 0.240 235 I C 2.403 178.533 176.117 0.022 0.000 1.078 235 I CA 1.497 62.585 61.300 -0.353 0.000 1.343 235 I CB -0.257 37.466 38.000 -0.461 0.000 1.046 235 I HN 0.206 nan 8.210 nan 0.000 0.405 236 L N 0.082 121.333 121.223 0.047 0.000 2.201 236 L HA -0.161 4.188 4.340 0.015 0.000 0.212 236 L C 2.709 179.642 176.870 0.106 0.000 1.105 236 L CA 0.888 55.786 54.840 0.096 0.000 0.775 236 L CB -0.612 41.494 42.059 0.078 0.000 0.913 236 L HN 0.257 nan 8.230 nan 0.000 0.440 237 R N 0.520 121.078 120.500 0.096 0.000 2.091 237 R HA -0.218 4.130 4.340 0.015 0.000 0.238 237 R C 2.311 178.680 176.300 0.115 0.000 1.136 237 R CA 1.607 57.761 56.100 0.090 0.000 0.959 237 R CB -0.162 30.180 30.300 0.071 0.000 0.856 237 R HN 0.215 nan 8.270 nan 0.000 0.437 238 L N 0.361 121.682 121.223 0.163 0.000 2.023 238 L HA -0.072 4.277 4.340 0.015 0.000 0.205 238 L C 2.054 179.108 176.870 0.307 0.000 1.073 238 L CA 1.629 56.575 54.840 0.176 0.000 0.745 238 L CB -0.106 42.070 42.059 0.195 0.000 0.900 238 L HN 0.177 nan 8.230 nan 0.000 0.435 239 V N -2.468 117.643 119.914 0.329 0.000 3.650 239 V HA 0.575 4.704 4.120 0.015 0.000 0.271 239 V C 0.924 177.161 176.094 0.238 0.000 1.281 239 V CA 0.176 62.696 62.300 0.367 0.000 1.120 239 V CB -1.089 30.994 31.823 0.433 0.000 0.856 239 V HN 0.675 nan 8.190 nan 0.000 0.443 240 G N 1.068 109.977 108.800 0.183 0.000 2.690 240 G HA2 -0.031 3.938 3.960 0.015 0.000 0.686 240 G HA3 -0.031 3.938 3.960 0.015 0.000 0.686 240 G C -0.252 174.709 174.900 0.101 0.000 1.277 240 G CA -0.306 44.867 45.100 0.122 0.000 0.799 240 G HN 1.325 nan 8.290 nan 0.000 0.613 241 T N 0.495 115.086 114.554 0.061 0.000 2.898 241 T HA 0.598 4.957 4.350 0.015 0.000 0.301 241 T C -1.814 172.898 174.700 0.019 0.000 1.049 241 T CA -0.569 61.549 62.100 0.031 0.000 1.095 241 T CB 1.223 70.089 68.868 -0.003 0.000 0.976 241 T HN 0.632 nan 8.240 nan 0.000 0.539 242 P HA 0.300 nan 4.420 nan 0.000 0.268 242 P C 0.566 177.840 177.300 -0.044 0.000 1.205 242 P CA -0.175 62.902 63.100 -0.039 0.000 0.771 242 P CB 0.174 31.795 31.700 -0.132 0.000 0.858 243 G N 0.801 109.584 108.800 -0.028 0.000 2.588 243 G HA2 0.374 4.342 3.960 0.015 0.000 0.281 243 G HA3 0.374 4.342 3.960 0.015 0.000 0.281 243 G C 1.086 175.956 174.900 -0.049 0.000 1.236 243 G CA -0.070 45.013 45.100 -0.029 0.000 0.969 243 G HN 0.468 nan 8.290 nan 0.000 0.504 244 A N -0.930 121.865 122.820 -0.042 0.000 1.933 244 A HA -0.041 4.288 4.320 0.015 0.000 0.218 244 A C 2.038 179.592 177.584 -0.049 0.000 1.175 244 A CA 2.045 54.052 52.037 -0.050 0.000 0.628 244 A CB -0.554 18.423 19.000 -0.039 0.000 0.814 244 A HN 0.794 nan 8.150 nan 0.000 0.444 245 E N -0.574 119.606 120.200 -0.033 0.000 2.085 245 E HA -0.229 4.130 4.350 0.015 0.000 0.194 245 E C 1.869 178.448 176.600 -0.035 0.000 0.994 245 E CA 1.546 57.931 56.400 -0.026 0.000 0.801 245 E CB -0.193 29.501 29.700 -0.010 0.000 0.743 245 E HN 0.452 nan 8.360 nan 0.000 0.453 246 L N 0.813 122.011 121.223 -0.042 0.000 2.109 246 L HA -0.070 4.279 4.340 0.015 0.000 0.207 246 L C 2.123 178.915 176.870 -0.130 0.000 1.086 246 L CA 1.352 56.155 54.840 -0.061 0.000 0.760 246 L CB -0.438 41.591 42.059 -0.049 0.000 0.910 246 L HN 0.228 nan 8.230 nan 0.000 0.437 247 L N 0.014 121.149 121.223 -0.147 0.000 2.079 247 L HA -0.255 4.094 4.340 0.015 0.000 0.210 247 L C 2.573 179.353 176.870 -0.149 0.000 1.081 247 L CA 1.961 56.687 54.840 -0.190 0.000 0.752 247 L CB -0.694 41.271 42.059 -0.158 0.000 0.896 247 L HN 0.400 nan 8.230 nan 0.000 0.433 248 K N 0.141 120.482 120.400 -0.098 0.000 2.283 248 K HA -0.157 4.172 4.320 0.015 0.000 0.202 248 K C 1.673 178.232 176.600 -0.068 0.000 1.048 248 K CA 1.093 57.335 56.287 -0.074 0.000 0.948 248 K CB -0.176 32.294 32.500 -0.050 0.000 0.742 248 K HN 0.264 nan 8.250 nan 0.000 0.458 249 K N 0.853 121.211 120.400 -0.070 0.000 2.418 249 K HA 0.161 4.489 4.320 0.015 0.000 0.195 249 K C 0.296 176.863 176.600 -0.055 0.000 1.035 249 K CA 0.146 56.407 56.287 -0.043 0.000 1.003 249 K CB 0.154 32.647 32.500 -0.012 0.000 0.793 249 K HN 0.143 nan 8.250 nan 0.000 0.494 250 I N 2.570 123.061 120.570 -0.131 0.000 2.372 250 I HA -0.071 4.108 4.170 0.015 0.000 0.298 250 I C 1.281 177.335 176.117 -0.105 0.000 1.137 250 I CA -0.117 61.082 61.300 -0.169 0.000 1.314 250 I CB 0.828 38.569 38.000 -0.432 0.000 1.444 250 I HN 0.140 nan 8.210 nan 0.000 0.541 251 S N 2.354 118.021 115.700 -0.055 0.000 2.489 251 S HA -0.065 4.413 4.470 0.015 0.000 0.228 251 S C 1.129 175.700 174.600 -0.049 0.000 0.995 251 S CA -0.174 57.991 58.200 -0.059 0.000 0.934 251 S CB 0.025 63.179 63.200 -0.077 0.000 0.771 251 S HN 0.587 nan 8.310 nan 0.000 0.522 252 S N 1.680 117.366 115.700 -0.024 0.000 2.430 252 S HA 0.158 4.636 4.470 0.015 0.000 0.282 252 S C 0.920 175.509 174.600 -0.017 0.000 1.186 252 S CA -0.515 57.685 58.200 0.000 0.000 1.060 252 S CB 0.586 63.825 63.200 0.065 0.000 0.966 252 S HN 0.576 nan 8.310 nan 0.000 0.501 253 E N 3.949 124.138 120.200 -0.018 0.000 2.106 253 E HA -0.150 4.209 4.350 0.015 0.000 0.192 253 E C 1.885 178.482 176.600 -0.006 0.000 0.984 253 E CA 1.558 57.944 56.400 -0.023 0.000 0.806 253 E CB -0.199 29.490 29.700 -0.019 0.000 0.750 253 E HN 0.885 nan 8.360 nan 0.000 0.458 254 S N 0.570 116.279 115.700 0.015 0.000 2.368 254 S HA -0.091 4.387 4.470 0.015 0.000 0.224 254 S C 2.257 176.901 174.600 0.073 0.000 1.029 254 S CA 0.960 59.182 58.200 0.037 0.000 0.988 254 S CB -0.376 62.844 63.200 0.033 0.000 0.838 254 S HN 0.375 nan 8.310 nan 0.000 0.462 255 A N 2.221 125.090 122.820 0.082 0.000 1.902 255 A HA -0.026 4.303 4.320 0.015 0.000 0.217 255 A C 2.348 179.937 177.584 0.008 0.000 1.181 255 A CA 1.519 53.639 52.037 0.138 0.000 0.623 255 A CB -0.769 18.377 19.000 0.243 0.000 0.818 255 A HN 0.557 nan 8.150 nan 0.000 0.443 256 R N -0.337 120.107 120.500 -0.094 0.000 2.073 256 R HA -0.210 4.139 4.340 0.015 0.000 0.234 256 R C 2.212 178.453 176.300 -0.098 0.000 1.134 256 R CA 1.919 57.919 56.100 -0.167 0.000 0.952 256 R CB -0.389 29.822 30.300 -0.148 0.000 0.850 256 R HN 0.661 nan 8.270 nan 0.000 0.433 257 N N -0.532 118.148 118.700 -0.033 0.000 2.149 257 N HA -0.252 4.497 4.740 0.015 0.000 0.188 257 N C 1.687 177.206 175.510 0.015 0.000 1.019 257 N CA 1.504 54.548 53.050 -0.011 0.000 0.857 257 N CB -0.305 38.191 38.487 0.015 0.000 0.997 257 N HN 0.301 nan 8.380 nan 0.000 0.426 258 Y N 0.863 121.148 120.300 -0.026 0.000 2.114 258 Y HA -0.077 4.481 4.550 0.014 0.000 0.284 258 Y C 2.175 178.070 175.900 -0.009 0.000 1.143 258 Y CA 1.571 59.669 58.100 -0.003 0.000 1.135 258 Y CB -0.679 37.798 38.460 0.028 0.000 0.980 258 Y HN 0.215 nan 8.280 nan 0.000 0.499 259 I N 0.213 120.610 120.570 -0.287 0.000 2.361 259 I HA -0.317 3.862 4.170 0.015 0.000 0.251 259 I C 1.885 177.821 176.117 -0.303 0.000 1.133 259 I CA 1.485 62.575 61.300 -0.351 0.000 1.413 259 I CB -0.272 37.617 38.000 -0.185 0.000 1.073 259 I HN 0.426 nan 8.210 nan 0.000 0.424 260 Q N -0.079 119.586 119.800 -0.226 0.000 2.437 260 Q HA -0.143 4.206 4.340 0.015 0.000 0.210 260 Q C 2.127 178.031 176.000 -0.160 0.000 0.972 260 Q CA 1.449 57.152 55.803 -0.165 0.000 0.903 260 Q CB -0.130 28.536 28.738 -0.120 0.000 0.967 260 Q HN 0.623 nan 8.270 nan 0.000 0.486 261 S N -0.105 115.464 115.700 -0.218 0.000 2.515 261 S HA 0.001 4.480 4.470 0.015 0.000 0.231 261 S C 0.864 175.363 174.600 -0.167 0.000 0.987 261 S CA 0.037 58.136 58.200 -0.168 0.000 0.936 261 S CB -0.141 62.973 63.200 -0.144 0.000 0.766 261 S HN 0.178 nan 8.310 nan 0.000 0.528 262 L N 2.230 123.321 121.223 -0.219 0.000 2.350 262 L HA 0.321 4.670 4.340 0.015 0.000 0.275 262 L C 0.301 177.119 176.870 -0.088 0.000 1.099 262 L CA -0.630 54.116 54.840 -0.156 0.000 0.808 262 L CB 0.880 42.830 42.059 -0.181 0.000 1.149 262 L HN 0.030 nan 8.230 nan 0.000 0.442 263 T N 2.519 117.043 114.554 -0.051 0.000 2.902 263 T HA 0.024 4.383 4.350 0.015 0.000 0.301 263 T C 0.174 174.859 174.700 -0.026 0.000 1.012 263 T CA -0.242 61.840 62.100 -0.031 0.000 1.151 263 T CB 0.229 69.087 68.868 -0.016 0.000 0.946 263 T HN 0.469 nan 8.240 nan 0.000 0.542 264 Q N 2.688 122.475 119.800 -0.023 0.000 2.330 264 Q HA 0.276 4.624 4.340 0.015 0.000 0.279 264 Q C -0.262 175.739 176.000 0.002 0.000 1.024 264 Q CA 0.498 56.292 55.803 -0.014 0.000 0.900 264 Q CB 0.431 29.160 28.738 -0.015 0.000 1.221 264 Q HN 0.560 nan 8.270 nan 0.000 0.396 265 M N 3.514 123.123 119.600 0.013 0.000 2.457 265 M HA 0.442 4.931 4.480 0.015 0.000 0.300 265 M C -2.409 173.915 176.300 0.041 0.000 1.141 265 M CA -2.190 53.127 55.300 0.028 0.000 0.901 265 M CB 2.385 35.008 32.600 0.038 0.000 1.687 265 M HN 0.397 nan 8.290 nan 0.000 0.449 266 P HA 0.159 nan 4.420 nan 0.000 0.277 266 P C -1.222 176.129 177.300 0.085 0.000 1.240 266 P CA -0.471 62.663 63.100 0.055 0.000 0.798 266 P CB 0.742 32.469 31.700 0.045 0.000 0.979 267 K N 2.834 123.295 120.400 0.102 0.000 2.511 267 K HA 0.045 4.373 4.320 0.015 0.000 0.280 267 K C 0.312 177.008 176.600 0.159 0.000 1.008 267 K CA 0.154 56.535 56.287 0.155 0.000 1.050 267 K CB -0.001 32.576 32.500 0.128 0.000 0.889 267 K HN 0.412 nan 8.250 nan 0.000 0.484 268 M N 2.715 122.449 119.600 0.223 0.000 2.202 268 M HA 0.020 4.508 4.480 0.015 0.000 0.316 268 M C 0.692 177.163 176.300 0.286 0.000 1.138 268 M CA -0.333 55.083 55.300 0.194 0.000 1.151 268 M CB 0.384 33.059 32.600 0.125 0.000 1.422 268 M HN 0.583 nan 8.290 nan 0.000 0.471 269 N N 0.997 119.813 118.700 0.194 0.000 2.401 269 N HA 0.045 4.793 4.740 0.015 0.000 0.255 269 N C -0.118 175.573 175.510 0.302 0.000 1.110 269 N CA 0.144 53.315 53.050 0.201 0.000 0.949 269 N CB 0.405 38.953 38.487 0.101 0.000 1.110 269 N HN 0.445 nan 8.380 nan 0.000 0.490 270 F N 2.482 122.467 119.950 0.059 0.000 2.365 270 F HA 0.035 4.571 4.527 0.014 0.000 0.300 270 F C 2.258 178.138 175.800 0.133 0.000 1.090 270 F CA 0.522 58.599 58.000 0.129 0.000 1.408 270 F CB -0.817 38.316 39.000 0.223 0.000 1.060 270 F HN 0.667 nan 8.300 nan 0.000 0.534 271 A N -0.071 122.904 122.820 0.258 0.000 2.015 271 A HA -0.155 4.174 4.320 0.015 0.000 0.219 271 A C 1.988 179.618 177.584 0.077 0.000 1.163 271 A CA 1.595 53.723 52.037 0.152 0.000 0.646 271 A CB -0.536 18.525 19.000 0.101 0.000 0.806 271 A HN 0.291 nan 8.150 nan 0.000 0.448 272 N N -0.489 118.238 118.700 0.044 0.000 2.422 272 N HA 0.020 4.769 4.740 0.015 0.000 0.181 272 N C 1.425 176.870 175.510 -0.108 0.000 1.080 272 N CA 0.994 54.034 53.050 -0.017 0.000 0.893 272 N CB 0.207 38.690 38.487 -0.006 0.000 0.973 272 N HN 0.300 nan 8.380 nan 0.000 0.456 273 V N -0.247 119.547 119.914 -0.201 0.000 2.426 273 V HA 0.051 4.179 4.120 0.015 0.000 0.242 273 V C 0.419 176.126 176.094 -0.646 0.000 1.036 273 V CA 0.973 62.960 62.300 -0.521 0.000 1.044 273 V CB -0.299 31.013 31.823 -0.852 0.000 0.688 273 V HN 0.053 nan 8.190 nan 0.000 0.462 274 F N 0.734 120.631 119.950 -0.087 0.000 2.508 274 F HA 0.464 5.000 4.527 0.015 0.000 0.329 274 F C 0.316 176.093 175.800 -0.038 0.000 1.198 274 F CA -0.409 57.546 58.000 -0.076 0.000 1.268 274 F CB -0.460 38.493 39.000 -0.079 0.000 1.584 274 F HN -0.022 nan 8.300 nan 0.000 0.570 275 I N 1.778 122.369 120.570 0.035 0.000 2.662 275 I HA 0.113 4.292 4.170 0.015 0.000 0.285 275 I C 1.378 177.525 176.117 0.050 0.000 1.161 275 I CA 0.901 62.218 61.300 0.028 0.000 1.415 275 I CB 0.016 38.009 38.000 -0.010 0.000 1.385 275 I HN 0.779 nan 8.210 nan 0.000 0.552 276 G N 4.189 113.019 108.800 0.050 0.000 2.179 276 G HA2 -0.227 3.741 3.960 0.015 0.000 0.260 276 G HA3 -0.227 3.741 3.960 0.015 0.000 0.260 276 G C 0.412 175.345 174.900 0.055 0.000 0.977 276 G CA -0.046 45.082 45.100 0.046 0.000 0.641 276 G HN 0.995 nan 8.290 nan 0.000 0.533 277 A N 0.044 122.907 122.820 0.072 0.000 2.407 277 A HA 0.556 4.885 4.320 0.015 0.000 0.248 277 A C 0.795 178.402 177.584 0.038 0.000 1.082 277 A CA 0.353 52.423 52.037 0.055 0.000 0.785 277 A CB 0.235 19.264 19.000 0.048 0.000 1.020 277 A HN 0.832 nan 8.150 nan 0.000 0.489 278 N N 1.892 120.616 118.700 0.041 0.000 2.223 278 N HA -0.046 4.703 4.740 0.015 0.000 0.271 278 N C -1.716 173.794 175.510 -0.000 0.000 1.315 278 N CA -0.925 52.155 53.050 0.050 0.000 0.835 278 N CB 0.630 39.203 38.487 0.142 0.000 1.066 278 N HN 0.224 nan 8.380 nan 0.000 0.486 279 P HA -0.122 nan 4.420 nan 0.000 0.218 279 P C 1.416 178.710 177.300 -0.011 0.000 1.146 279 P CA 1.070 64.177 63.100 0.010 0.000 0.813 279 P CB 0.252 31.966 31.700 0.024 0.000 0.778 280 L N -1.481 119.747 121.223 0.008 0.000 2.109 280 L HA -0.108 4.241 4.340 0.015 0.000 0.207 280 L C 2.458 179.175 176.870 -0.256 0.000 1.086 280 L CA 1.317 56.185 54.840 0.047 0.000 0.760 280 L CB -1.099 41.080 42.059 0.201 0.000 0.910 280 L HN -0.042 nan 8.230 nan 0.000 0.437 281 A N -0.058 122.412 122.820 -0.584 0.000 1.877 281 A HA -0.153 4.176 4.320 0.015 0.000 0.216 281 A C 2.342 179.629 177.584 -0.495 0.000 1.186 281 A CA 1.764 53.225 52.037 -0.961 0.000 0.620 281 A CB -0.844 17.657 19.000 -0.831 0.000 0.822 281 A HN 0.167 nan 8.150 nan 0.000 0.443 282 V N 0.583 120.345 119.914 -0.255 0.000 2.287 282 V HA -0.314 3.815 4.120 0.015 0.000 0.248 282 V C 2.354 178.395 176.094 -0.088 0.000 1.053 282 V CA 2.639 64.886 62.300 -0.088 0.000 1.027 282 V CB -0.923 30.934 31.823 0.057 0.000 0.646 282 V HN 0.761 nan 8.190 nan 0.000 0.447 283 D N -0.420 119.928 120.400 -0.087 0.000 2.123 283 D HA -0.201 4.447 4.640 0.015 0.000 0.196 283 D C 1.957 178.184 176.300 -0.123 0.000 0.992 283 D CA 1.335 55.308 54.000 -0.044 0.000 0.833 283 D CB -0.129 40.724 40.800 0.090 0.000 0.954 283 D HN 0.286 nan 8.370 nan 0.000 0.455 284 L N 0.125 121.153 121.223 -0.325 0.000 2.056 284 L HA -0.024 4.325 4.340 0.015 0.000 0.207 284 L C 2.095 178.805 176.870 -0.267 0.000 1.078 284 L CA 1.376 55.919 54.840 -0.495 0.000 0.749 284 L CB -0.517 41.061 42.059 -0.801 0.000 0.901 284 L HN 0.204 nan 8.230 nan 0.000 0.433 285 L N -0.650 120.425 121.223 -0.247 0.000 2.012 285 L HA -0.260 4.089 4.340 0.015 0.000 0.210 285 L C 2.541 179.414 176.870 0.005 0.000 1.073 285 L CA 1.690 56.452 54.840 -0.130 0.000 0.748 285 L CB -0.619 41.323 42.059 -0.194 0.000 0.891 285 L HN 0.355 nan 8.230 nan 0.000 0.431 286 E N -0.042 120.090 120.200 -0.114 0.000 2.160 286 E HA -0.259 4.100 4.350 0.015 0.000 0.195 286 E C 2.113 178.628 176.600 -0.142 0.000 0.991 286 E CA 1.272 57.465 56.400 -0.345 0.000 0.810 286 E CB 0.029 29.438 29.700 -0.485 0.000 0.742 286 E HN 0.442 nan 8.360 nan 0.000 0.466 287 K N -0.403 119.947 120.400 -0.083 0.000 2.243 287 K HA 0.063 4.392 4.320 0.015 0.000 0.201 287 K C 1.976 178.589 176.600 0.022 0.000 1.051 287 K CA 0.555 56.832 56.287 -0.017 0.000 0.970 287 K CB 0.178 32.677 32.500 -0.001 0.000 0.755 287 K HN 0.091 nan 8.250 nan 0.000 0.465 288 M N 0.276 119.874 119.600 -0.004 0.000 2.248 288 M HA -0.002 4.487 4.480 0.015 0.000 0.265 288 M C 0.712 177.039 176.300 0.045 0.000 1.079 288 M CA 1.062 56.375 55.300 0.022 0.000 1.150 288 M CB 0.199 32.779 32.600 -0.034 0.000 1.366 288 M HN -0.024 nan 8.290 nan 0.000 0.433 289 L N 1.658 122.877 121.223 -0.006 0.000 2.796 289 L HA 0.226 4.575 4.340 0.015 0.000 0.235 289 L C -0.832 176.193 176.870 0.260 0.000 1.344 289 L CA -0.633 54.156 54.840 -0.085 0.000 1.245 289 L CB -0.388 41.602 42.059 -0.115 0.000 1.556 289 L HN -0.054 nan 8.230 nan 0.000 0.423 290 V N 0.859 120.991 119.914 0.364 0.000 2.435 290 V HA 0.105 4.234 4.120 0.015 0.000 0.290 290 V C 0.996 177.365 176.094 0.458 0.000 1.030 290 V CA -0.530 61.973 62.300 0.338 0.000 0.881 290 V CB 2.390 34.334 31.823 0.202 0.000 0.983 290 V HN 0.369 nan 8.190 nan 0.000 0.445 291 L N 2.689 124.132 121.223 0.367 0.000 2.017 291 L HA 0.005 4.354 4.340 0.015 0.000 0.208 291 L C 1.300 178.293 176.870 0.205 0.000 1.073 291 L CA 1.715 56.717 54.840 0.269 0.000 0.745 291 L CB -0.301 41.897 42.059 0.231 0.000 0.894 291 L HN 0.784 nan 8.230 nan 0.000 0.432 292 D N -1.199 119.307 120.400 0.176 0.000 2.342 292 D HA -0.008 4.641 4.640 0.015 0.000 0.260 292 D C 1.419 177.808 176.300 0.148 0.000 1.278 292 D CA 0.724 54.808 54.000 0.140 0.000 0.910 292 D CB 1.141 42.000 40.800 0.098 0.000 1.079 292 D HN 0.356 nan 8.370 nan 0.000 0.496 293 S N 2.870 118.656 115.700 0.144 0.000 2.419 293 S HA -0.195 4.284 4.470 0.015 0.000 0.233 293 S C 1.245 175.916 174.600 0.118 0.000 1.016 293 S CA 0.699 58.984 58.200 0.143 0.000 0.974 293 S CB 0.026 63.302 63.200 0.127 0.000 0.786 293 S HN 0.406 nan 8.310 nan 0.000 0.492 294 D N 1.959 122.417 120.400 0.097 0.000 2.221 294 D HA -0.044 4.605 4.640 0.015 0.000 0.204 294 D C 1.678 178.025 176.300 0.078 0.000 0.982 294 D CA 1.151 55.197 54.000 0.076 0.000 0.857 294 D CB -0.136 40.701 40.800 0.061 0.000 0.934 294 D HN 0.598 nan 8.370 nan 0.000 0.475 295 K N -0.193 120.262 120.400 0.090 0.000 2.358 295 K HA 0.159 4.487 4.320 0.015 0.000 0.197 295 K C 0.483 177.143 176.600 0.099 0.000 1.025 295 K CA -0.252 56.086 56.287 0.085 0.000 1.104 295 K CB 0.894 33.441 32.500 0.079 0.000 0.855 295 K HN 0.002 nan 8.250 nan 0.000 0.531 296 R N 1.381 121.955 120.500 0.124 0.000 2.679 296 R HA 0.113 4.462 4.340 0.015 0.000 0.268 296 R C 0.377 176.743 176.300 0.110 0.000 1.044 296 R CA -0.152 56.028 56.100 0.135 0.000 1.105 296 R CB 0.488 30.893 30.300 0.176 0.000 0.989 296 R HN 0.100 nan 8.270 nan 0.000 0.447 297 I N 1.765 122.395 120.570 0.101 0.000 2.752 297 I HA -0.076 4.102 4.170 0.015 0.000 0.287 297 I C 0.785 176.967 176.117 0.108 0.000 1.188 297 I CA 0.494 61.852 61.300 0.097 0.000 1.427 297 I CB 0.794 38.847 38.000 0.088 0.000 1.365 297 I HN 0.719 nan 8.210 nan 0.000 0.585 298 T N 3.717 118.335 114.554 0.107 0.000 2.902 298 T HA 0.471 4.830 4.350 0.015 0.000 0.280 298 T C 1.061 175.827 174.700 0.110 0.000 0.992 298 T CA -0.200 61.973 62.100 0.121 0.000 1.015 298 T CB 1.641 70.576 68.868 0.112 0.000 1.044 298 T HN 0.713 nan 8.240 nan 0.000 0.520 299 A N 1.345 124.234 122.820 0.116 0.000 1.883 299 A HA 0.124 4.452 4.320 0.015 0.000 0.217 299 A C 2.657 180.262 177.584 0.035 0.000 1.186 299 A CA 2.045 54.105 52.037 0.038 0.000 0.624 299 A CB -1.605 17.375 19.000 -0.034 0.000 0.822 299 A HN 1.299 nan 8.150 nan 0.000 0.444 300 A N -0.901 121.958 122.820 0.065 0.000 1.933 300 A HA -0.218 4.110 4.320 0.015 0.000 0.218 300 A C 2.122 179.753 177.584 0.077 0.000 1.175 300 A CA 1.789 53.869 52.037 0.070 0.000 0.628 300 A CB -0.549 18.500 19.000 0.083 0.000 0.814 300 A HN 0.666 nan 8.150 nan 0.000 0.444 301 Q N -0.707 119.144 119.800 0.086 0.000 2.079 301 Q HA -0.013 4.335 4.340 0.015 0.000 0.200 301 Q C 2.403 178.475 176.000 0.121 0.000 0.974 301 Q CA 1.344 57.204 55.803 0.096 0.000 0.840 301 Q CB -0.386 28.411 28.738 0.098 0.000 0.898 301 Q HN 0.671 nan 8.270 nan 0.000 0.430 302 A N 0.777 123.676 122.820 0.132 0.000 1.972 302 A HA -0.153 4.175 4.320 0.015 0.000 0.219 302 A C 2.017 179.767 177.584 0.278 0.000 1.169 302 A CA 1.043 53.206 52.037 0.210 0.000 0.635 302 A CB -0.653 18.449 19.000 0.170 0.000 0.810 302 A HN 0.311 nan 8.150 nan 0.000 0.446 303 L N -1.090 120.191 121.223 0.098 0.000 2.191 303 L HA -0.163 4.186 4.340 0.015 0.000 0.212 303 L C 2.648 179.403 176.870 -0.191 0.000 1.103 303 L CA 0.920 55.777 54.840 0.029 0.000 0.769 303 L CB -0.281 41.789 42.059 0.018 0.000 0.908 303 L HN 0.439 nan 8.230 nan 0.000 0.438 304 A N -2.413 120.293 122.820 -0.191 0.000 2.275 304 A HA -0.028 4.300 4.320 0.015 0.000 0.212 304 A C 0.870 178.464 177.584 0.017 0.000 1.201 304 A CA -0.164 51.699 52.037 -0.290 0.000 0.843 304 A CB -0.525 18.425 19.000 -0.082 0.000 0.873 304 A HN 0.296 nan 8.150 nan 0.000 0.492 305 H N 0.105 119.231 119.070 0.093 0.000 2.732 305 H HA 0.347 4.911 4.556 0.014 0.000 0.351 305 H C 1.394 176.778 175.328 0.092 0.000 1.090 305 H CA 0.436 56.547 56.048 0.106 0.000 1.431 305 H CB 1.317 31.158 29.762 0.131 0.000 1.447 305 H HN 0.153 nan 8.280 nan 0.000 0.582 306 A N 5.153 127.861 122.820 -0.188 0.000 2.032 306 A HA -0.265 4.063 4.320 0.015 0.000 0.221 306 A C 1.959 179.596 177.584 0.088 0.000 1.165 306 A CA 1.347 53.354 52.037 -0.051 0.000 0.645 306 A CB -0.929 17.985 19.000 -0.143 0.000 0.807 306 A HN 0.856 nan 8.150 nan 0.000 0.453 307 Y N -0.316 120.026 120.300 0.071 0.000 2.241 307 Y HA -0.214 4.345 4.550 0.014 0.000 0.286 307 Y C 1.206 176.942 175.900 -0.272 0.000 1.166 307 Y CA 1.486 59.478 58.100 -0.181 0.000 1.203 307 Y CB -0.439 37.752 38.460 -0.448 0.000 0.977 307 Y HN 0.356 nan 8.280 nan 0.000 0.529 308 F N -1.171 118.891 119.950 0.186 0.000 2.660 308 F HA 0.322 4.858 4.527 0.015 0.000 0.302 308 F C 2.049 177.895 175.800 0.076 0.000 1.103 308 F CA 0.086 58.163 58.000 0.129 0.000 1.340 308 F CB -0.464 38.712 39.000 0.293 0.000 1.048 308 F HN 0.042 nan 8.300 nan 0.000 0.551 309 A N 0.477 123.376 122.820 0.132 0.000 1.927 309 A HA -0.339 3.990 4.320 0.015 0.000 0.220 309 A C 2.244 179.812 177.584 -0.028 0.000 1.185 309 A CA 2.214 54.297 52.037 0.076 0.000 0.639 309 A CB -0.761 18.250 19.000 0.018 0.000 0.820 309 A HN 0.504 nan 8.150 nan 0.000 0.451 310 Q N -2.319 117.381 119.800 -0.167 0.000 2.234 310 Q HA -0.200 4.148 4.340 0.015 0.000 0.206 310 Q C 1.339 176.944 176.000 -0.658 0.000 0.980 310 Q CA 2.007 57.537 55.803 -0.455 0.000 0.869 310 Q CB -0.127 28.210 28.738 -0.668 0.000 0.912 310 Q HN 0.864 nan 8.270 nan 0.000 0.436 311 Y N -2.496 117.696 120.300 -0.181 0.000 2.535 311 Y HA 0.121 4.679 4.550 0.013 0.000 0.264 311 Y C 0.466 176.106 175.900 -0.433 0.000 1.087 311 Y CA -0.418 57.414 58.100 -0.447 0.000 1.285 311 Y CB 0.258 38.191 38.460 -0.879 0.000 1.200 311 Y HN 0.117 nan 8.280 nan 0.000 0.514 312 H N 1.991 120.992 119.070 -0.116 0.000 3.004 312 H HA 0.121 4.686 4.556 0.016 0.000 0.316 312 H C -0.990 174.398 175.328 0.101 0.000 1.014 312 H CA 0.014 56.137 56.048 0.124 0.000 1.454 312 H CB 0.220 30.115 29.762 0.221 0.000 1.472 312 H HN 0.056 nan 8.280 nan 0.000 0.571 313 D N 6.926 127.268 120.400 -0.097 0.000 2.402 313 D HA 0.165 4.813 4.640 0.015 0.000 0.252 313 D C -2.096 174.079 176.300 -0.208 0.000 1.294 313 D CA -2.148 51.737 54.000 -0.192 0.000 0.948 313 D CB 1.653 42.442 40.800 -0.019 0.000 1.202 313 D HN 0.378 nan 8.370 nan 0.000 0.561 314 P HA -0.031 nan 4.420 nan 0.000 0.228 314 P C 0.189 177.490 177.300 0.002 0.000 1.151 314 P CA 0.589 63.625 63.100 -0.107 0.000 0.770 314 P CB 0.638 32.292 31.700 -0.077 0.000 0.786 315 D N -0.621 119.770 120.400 -0.016 0.000 2.349 315 D HA 0.012 4.660 4.640 0.015 0.000 0.214 315 D C 0.273 176.590 176.300 0.029 0.000 1.063 315 D CA 0.629 54.637 54.000 0.013 0.000 0.847 315 D CB 0.070 40.870 40.800 0.000 0.000 0.933 315 D HN 0.157 nan 8.370 nan 0.000 0.513 316 D N 0.620 121.047 120.400 0.044 0.000 2.952 316 D HA 0.083 4.732 4.640 0.015 0.000 0.373 316 D C -0.776 175.585 176.300 0.101 0.000 1.360 316 D CA -0.147 53.888 54.000 0.058 0.000 0.788 316 D CB -0.002 40.828 40.800 0.049 0.000 1.192 316 D HN -0.131 nan 8.370 nan 0.000 0.462 317 E N 1.503 121.775 120.200 0.120 0.000 3.374 317 E HA 0.242 4.601 4.350 0.015 0.000 0.223 317 E C -2.384 174.320 176.600 0.174 0.000 1.210 317 E CA -1.557 54.937 56.400 0.158 0.000 0.987 317 E CB 1.435 31.243 29.700 0.181 0.000 1.322 317 E HN 0.232 nan 8.360 nan 0.000 0.404 318 P HA 0.036 nan 4.420 nan 0.000 0.274 318 P C 0.058 177.552 177.300 0.323 0.000 1.237 318 P CA -0.353 62.879 63.100 0.220 0.000 0.793 318 P CB 0.987 32.798 31.700 0.184 0.000 0.977 319 V N -1.738 118.319 119.914 0.238 0.000 3.096 319 V HA 0.845 4.974 4.120 0.015 0.000 0.319 319 V C 0.079 176.237 176.094 0.106 0.000 1.082 319 V CA -1.257 61.132 62.300 0.148 0.000 1.022 319 V CB 0.759 32.622 31.823 0.066 0.000 1.103 319 V HN 0.709 nan 8.190 nan 0.000 0.455 320 A N 0.972 123.637 122.820 -0.259 0.000 2.322 320 A HA 0.522 4.851 4.320 0.015 0.000 0.269 320 A C 0.011 177.583 177.584 -0.019 0.000 1.094 320 A CA -0.475 51.342 52.037 -0.368 0.000 0.807 320 A CB -0.122 18.448 19.000 -0.717 0.000 1.047 320 A HN 0.969 nan 8.150 nan 0.000 0.487 321 D N 1.286 121.718 120.400 0.052 0.000 2.378 321 D HA 0.277 4.926 4.640 0.015 0.000 0.238 321 D C -2.262 174.207 176.300 0.281 0.000 1.180 321 D CA -0.504 53.579 54.000 0.137 0.000 0.895 321 D CB -0.105 40.757 40.800 0.103 0.000 1.192 321 D HN 0.221 nan 8.370 nan 0.000 0.438 322 P HA -0.017 nan 4.420 nan 0.000 0.265 322 P C -0.809 176.612 177.300 0.202 0.000 1.193 322 P CA 0.218 63.418 63.100 0.167 0.000 0.765 322 P CB 0.051 31.812 31.700 0.103 0.000 0.823 323 Y N 2.961 123.193 120.300 -0.113 0.000 2.345 323 Y HA 0.288 4.846 4.550 0.013 0.000 0.331 323 Y C -0.404 175.423 175.900 -0.123 0.000 0.959 323 Y CA -1.292 56.596 58.100 -0.353 0.000 1.204 323 Y CB 0.734 38.832 38.460 -0.602 0.000 1.135 323 Y HN 0.253 nan 8.280 nan 0.000 0.477 324 D N 5.863 126.025 120.400 -0.396 0.000 2.352 324 D HA 0.053 4.701 4.640 0.015 0.000 0.245 324 D C -0.157 175.874 176.300 -0.448 0.000 1.224 324 D CA 0.106 53.930 54.000 -0.293 0.000 0.879 324 D CB 0.823 41.566 40.800 -0.096 0.000 1.057 324 D HN 0.847 nan 8.370 nan 0.000 0.491 325 Q N 1.682 121.226 119.800 -0.427 0.000 2.182 325 Q HA 0.106 4.455 4.340 0.015 0.000 0.270 325 Q C 0.891 176.670 176.000 -0.367 0.000 0.861 325 Q CA -0.409 55.117 55.803 -0.461 0.000 1.098 325 Q CB 0.188 28.608 28.738 -0.531 0.000 1.188 325 Q HN 0.307 nan 8.270 nan 0.000 0.464 326 S N 0.768 116.390 115.700 -0.130 0.000 2.419 326 S HA -0.224 4.255 4.470 0.015 0.000 0.235 326 S C 1.680 176.282 174.600 0.003 0.000 1.019 326 S CA 0.985 59.146 58.200 -0.065 0.000 0.982 326 S CB -0.944 62.254 63.200 -0.004 0.000 0.789 326 S HN 0.656 nan 8.310 nan 0.000 0.490 327 F N 2.189 122.195 119.950 0.094 0.000 2.250 327 F HA 0.074 4.609 4.527 0.013 0.000 0.301 327 F C 2.050 178.019 175.800 0.282 0.000 1.077 327 F CA 1.108 59.258 58.000 0.250 0.000 1.348 327 F CB -0.715 38.570 39.000 0.474 0.000 1.040 327 F HN 0.060 nan 8.300 nan 0.000 0.509 328 E N 1.062 120.834 120.200 -0.714 0.000 2.160 328 E HA -0.180 4.179 4.350 0.015 0.000 0.195 328 E C 2.119 178.647 176.600 -0.120 0.000 0.991 328 E CA 1.588 57.694 56.400 -0.489 0.000 0.810 328 E CB -0.471 28.895 29.700 -0.558 0.000 0.742 328 E HN 0.641 nan 8.360 nan 0.000 0.466 329 S N -0.350 115.310 115.700 -0.067 0.000 2.572 329 S HA 0.170 4.648 4.470 0.015 0.000 0.228 329 S C 0.696 175.328 174.600 0.053 0.000 0.963 329 S CA -0.501 57.690 58.200 -0.015 0.000 0.939 329 S CB 0.397 63.567 63.200 -0.050 0.000 0.804 329 S HN -0.020 nan 8.310 nan 0.000 0.480 330 R N 1.456 122.041 120.500 0.142 0.000 2.407 330 R HA 0.340 4.689 4.340 0.015 0.000 0.303 330 R C -1.503 174.939 176.300 0.237 0.000 0.981 330 R CA -0.431 55.757 56.100 0.146 0.000 0.905 330 R CB 0.612 30.993 30.300 0.135 0.000 1.099 330 R HN 0.211 nan 8.270 nan 0.000 0.459 331 D N 5.696 126.171 120.400 0.124 0.000 2.280 331 D HA 0.318 4.966 4.640 0.015 0.000 0.236 331 D C -0.311 175.989 176.300 -0.001 0.000 1.082 331 D CA -0.154 53.937 54.000 0.152 0.000 0.834 331 D CB 1.683 42.544 40.800 0.101 0.000 1.100 331 D HN 0.348 nan 8.370 nan 0.000 0.486 332 L N 1.260 122.458 121.223 -0.043 0.000 2.327 332 L HA 0.489 4.838 4.340 0.015 0.000 0.258 332 L C 0.055 176.850 176.870 -0.124 0.000 1.024 332 L CA -1.069 53.557 54.840 -0.356 0.000 0.825 332 L CB 1.805 43.189 42.059 -1.124 0.000 1.386 332 L HN 0.073 nan 8.230 nan 0.000 0.417 333 L N 1.002 122.137 121.223 -0.148 0.000 2.466 333 L HA 0.247 4.596 4.340 0.015 0.000 0.257 333 L C 1.362 178.270 176.870 0.063 0.000 1.189 333 L CA -0.242 54.592 54.840 -0.010 0.000 0.813 333 L CB 0.711 42.744 42.059 -0.042 0.000 1.118 333 L HN 0.577 nan 8.230 nan 0.000 0.471 334 I N 0.469 121.131 120.570 0.153 0.000 2.151 334 I HA -0.313 3.865 4.170 0.015 0.000 0.243 334 I C 1.651 177.820 176.117 0.087 0.000 1.080 334 I CA 1.435 62.861 61.300 0.211 0.000 1.339 334 I CB -0.192 37.903 38.000 0.158 0.000 1.039 334 I HN 0.744 nan 8.210 nan 0.000 0.409 335 D N 0.377 120.769 120.400 -0.014 0.000 2.264 335 D HA -0.137 4.511 4.640 0.015 0.000 0.208 335 D C 2.091 178.323 176.300 -0.114 0.000 0.966 335 D CA 0.936 54.883 54.000 -0.087 0.000 0.864 335 D CB -0.078 40.674 40.800 -0.079 0.000 0.933 335 D HN 0.457 nan 8.370 nan 0.000 0.499 336 E N -0.626 119.486 120.200 -0.148 0.000 2.076 336 E HA -0.107 4.252 4.350 0.015 0.000 0.190 336 E C 2.040 178.471 176.600 -0.281 0.000 0.979 336 E CA 0.481 56.729 56.400 -0.253 0.000 0.807 336 E CB -0.118 29.359 29.700 -0.372 0.000 0.761 336 E HN 0.387 nan 8.360 nan 0.000 0.454 337 W N 1.758 122.989 121.300 -0.114 0.000 2.338 337 W HA -0.170 4.498 4.660 0.014 0.000 0.304 337 W C 2.488 178.957 176.519 -0.083 0.000 1.212 337 W CA 0.843 58.113 57.345 -0.125 0.000 1.264 337 W CB -0.016 29.450 29.460 0.009 0.000 1.142 337 W HN 0.011 nan 8.180 nan 0.000 0.512 338 K N 0.280 120.690 120.400 0.017 0.000 2.032 338 K HA -0.242 4.086 4.320 0.015 0.000 0.209 338 K C 2.351 178.944 176.600 -0.011 0.000 1.048 338 K CA 1.891 57.958 56.287 -0.367 0.000 0.927 338 K CB -0.548 31.493 32.500 -0.765 0.000 0.712 338 K HN 0.003 nan 8.250 nan 0.000 0.441 339 S N 0.266 115.953 115.700 -0.021 0.000 2.383 339 S HA -0.050 4.428 4.470 0.015 0.000 0.227 339 S C 1.928 176.580 174.600 0.086 0.000 1.026 339 S CA 0.788 59.012 58.200 0.040 0.000 0.981 339 S CB -0.223 62.959 63.200 -0.031 0.000 0.818 339 S HN 0.358 nan 8.310 nan 0.000 0.472 340 L N 0.804 122.037 121.223 0.017 0.000 2.046 340 L HA -0.101 4.247 4.340 0.015 0.000 0.208 340 L C 2.806 179.834 176.870 0.264 0.000 1.077 340 L CA 1.703 56.554 54.840 0.019 0.000 0.747 340 L CB -1.044 40.813 42.059 -0.336 0.000 0.896 340 L HN 0.354 nan 8.230 nan 0.000 0.432 341 T N -1.501 113.287 114.554 0.390 0.000 2.737 341 T HA -0.244 4.114 4.350 0.015 0.000 0.265 341 T C 1.687 176.601 174.700 0.357 0.000 1.038 341 T CA 1.331 63.760 62.100 0.548 0.000 1.144 341 T CB -0.389 68.925 68.868 0.744 0.000 0.866 341 T HN 0.264 nan 8.240 nan 0.000 0.434 342 Y N 2.481 122.842 120.300 0.101 0.000 2.128 342 Y HA -0.197 4.362 4.550 0.015 0.000 0.284 342 Y C 2.038 177.841 175.900 -0.161 0.000 1.154 342 Y CA 1.447 59.330 58.100 -0.361 0.000 1.149 342 Y CB -0.592 37.568 38.460 -0.499 0.000 0.976 342 Y HN 0.141 nan 8.280 nan 0.000 0.505 343 D N 0.029 120.411 120.400 -0.031 0.000 2.133 343 D HA -0.186 4.463 4.640 0.015 0.000 0.195 343 D C 2.026 178.300 176.300 -0.043 0.000 0.997 343 D CA 1.676 55.639 54.000 -0.060 0.000 0.840 343 D CB -0.187 40.636 40.800 0.038 0.000 0.947 343 D HN 0.481 nan 8.370 nan 0.000 0.452 344 E N 0.162 120.391 120.200 0.049 0.000 2.152 344 E HA -0.058 4.300 4.350 0.015 0.000 0.192 344 E C 2.423 179.050 176.600 0.045 0.000 0.983 344 E CA 0.169 56.615 56.400 0.076 0.000 0.818 344 E CB -0.042 29.730 29.700 0.120 0.000 0.758 344 E HN 0.177 nan 8.360 nan 0.000 0.467 345 V N 1.915 121.812 119.914 -0.028 0.000 2.295 345 V HA -0.236 3.893 4.120 0.015 0.000 0.246 345 V C 2.357 178.409 176.094 -0.070 0.000 1.049 345 V CA 1.209 63.476 62.300 -0.054 0.000 1.024 345 V CB -0.357 31.386 31.823 -0.132 0.000 0.648 345 V HN 0.211 nan 8.190 nan 0.000 0.447 346 I N 1.271 121.692 120.570 -0.248 0.000 2.361 346 I HA -0.149 4.030 4.170 0.015 0.000 0.251 346 I C 2.499 178.580 176.117 -0.059 0.000 1.133 346 I CA 2.192 63.358 61.300 -0.225 0.000 1.413 346 I CB -1.288 36.467 38.000 -0.408 0.000 1.073 346 I HN 0.549 nan 8.210 nan 0.000 0.424 347 S N -0.248 115.443 115.700 -0.014 0.000 2.558 347 S HA -0.016 4.462 4.470 0.015 0.000 0.217 347 S C 0.812 175.454 174.600 0.070 0.000 0.975 347 S CA -0.451 57.762 58.200 0.022 0.000 0.912 347 S CB -0.841 62.373 63.200 0.022 0.000 0.776 347 S HN 0.215 nan 8.310 nan 0.000 0.526 348 F N 3.273 123.213 119.950 -0.016 0.000 2.608 348 F HA 0.351 4.888 4.527 0.016 0.000 0.380 348 F C -0.356 175.451 175.800 0.010 0.000 1.083 348 F CA -0.276 57.727 58.000 0.006 0.000 1.266 348 F CB 0.538 39.549 39.000 0.018 0.000 1.076 348 F HN -0.068 nan 8.300 nan 0.000 0.574 349 V N 8.517 127.939 119.914 -0.820 0.000 2.409 349 V HA 0.345 4.473 4.120 0.015 0.000 0.291 349 V C -1.893 173.536 176.094 -1.108 0.000 1.020 349 V CA -1.749 60.144 62.300 -0.678 0.000 0.848 349 V CB 1.225 32.844 31.823 -0.340 0.000 0.990 349 V HN 0.680 nan 8.190 nan 0.000 0.430 350 P HA 0.233 nan 4.420 nan 0.000 0.270 350 P C -2.637 174.543 177.300 -0.199 0.000 1.223 350 P CA -1.248 61.650 63.100 -0.335 0.000 0.785 350 P CB -0.316 31.393 31.700 0.015 0.000 0.923 351 P HA 0.176 nan 4.420 nan 0.000 0.268 351 P C -2.127 175.157 177.300 -0.026 0.000 1.205 351 P CA -1.002 62.081 63.100 -0.029 0.000 0.771 351 P CB -0.890 30.829 31.700 0.032 0.000 0.858 352 P HA 0.000 nan 4.420 nan 0.000 0.216 352 P CA 0.000 63.085 63.100 -0.025 0.000 0.800 352 P CB 0.000 31.683 31.700 -0.028 0.000 0.726