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 3grj_1_A DATA FIRST_RESID 4 DATA SEQUENCE APQQINDIVH RTITPLIEQQ KIPGMAVAVI YQGKPYYFTW GYADIAKKQP DATA SEQUENCE VTQQTLFELG SVSKTFTGVL GGDAIARGEI KLSDPTTKYW PELTAKQWNG DATA SEQUENCE ITLLHLATYT AGGLPLQVPD EVKSSSDLLR FYQNWQPAWA PGTQRLYANS DATA SEQUENCE SIGLFGALAV KPSGLSFEQA MQTRVFQPLK LNHTWINVPP AEEKNYAWGY DATA SEQUENCE REGKAVHVSP GALDAEAYGV KSTIEDMARW VQSNLKPLDI NEKTLQQGIQ DATA SEQUENCE LAQSRYWQTG DMYQGLGWEM LDWPVNPDSI INGSDNXXXL AARPVKAITP DATA SEQUENCE PTPAVRASWV HKTGATGGFG SYVAFIPEKE LGIVMLANKN YPNPARVDAA DATA SEQUENCE WQILNALQ 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 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.495 177.584 -0.149 0.000 1.274 4 A CA 0.000 51.974 52.037 -0.105 0.000 0.836 4 A CB 0.000 18.927 19.000 -0.122 0.000 0.831 5 P HA 0.262 nan 4.420 nan 0.000 0.267 5 P C 0.739 177.944 177.300 -0.158 0.000 1.200 5 P CA -0.100 62.873 63.100 -0.212 0.000 0.772 5 P CB 0.591 32.105 31.700 -0.310 0.000 0.855 6 Q N 1.314 121.059 119.800 -0.091 0.000 2.084 6 Q HA -0.275 4.068 4.340 0.006 0.000 0.202 6 Q C 1.988 177.949 176.000 -0.066 0.000 0.978 6 Q CA 1.527 57.300 55.803 -0.050 0.000 0.844 6 Q CB -0.070 28.649 28.738 -0.030 0.000 0.898 6 Q HN 0.513 nan 8.270 nan 0.000 0.426 7 Q N 0.152 119.886 119.800 -0.110 0.000 2.062 7 Q HA -0.234 4.110 4.340 0.006 0.000 0.209 7 Q C 1.989 177.898 176.000 -0.152 0.000 0.996 7 Q CA 2.084 57.810 55.803 -0.128 0.000 0.859 7 Q CB -0.198 28.437 28.738 -0.171 0.000 0.920 7 Q HN 0.535 nan 8.270 nan 0.000 0.415 8 I N 0.361 120.795 120.570 -0.226 0.000 2.202 8 I HA -0.248 3.925 4.170 0.006 0.000 0.242 8 I C 2.314 178.374 176.117 -0.095 0.000 1.091 8 I CA 1.263 62.432 61.300 -0.219 0.000 1.368 8 I CB -0.494 37.294 38.000 -0.353 0.000 1.058 8 I HN 0.359 nan 8.210 nan 0.000 0.410 9 N N 1.191 119.906 118.700 0.025 0.000 2.036 9 N HA -0.252 4.492 4.740 0.006 0.000 0.195 9 N C 1.514 177.109 175.510 0.142 0.000 1.037 9 N CA 2.078 55.243 53.050 0.192 0.000 0.855 9 N CB -0.001 38.621 38.487 0.224 0.000 1.033 9 N HN 0.184 nan 8.380 nan 0.000 0.423 10 D N 0.007 120.441 120.400 0.057 0.000 2.084 10 D HA -0.141 4.502 4.640 0.006 0.000 0.194 10 D C 1.935 178.245 176.300 0.016 0.000 0.990 10 D CA 0.807 54.836 54.000 0.048 0.000 0.826 10 D CB -0.532 40.276 40.800 0.013 0.000 0.971 10 D HN 0.355 nan 8.370 nan 0.000 0.453 11 I N 0.660 121.204 120.570 -0.042 0.000 2.208 11 I HA -0.235 3.939 4.170 0.006 0.000 0.245 11 I C 2.138 178.202 176.117 -0.088 0.000 1.097 11 I CA 0.989 62.255 61.300 -0.058 0.000 1.363 11 I CB -0.163 37.793 38.000 -0.073 0.000 1.051 11 I HN -0.176 nan 8.210 nan 0.000 0.413 12 V N 0.513 120.311 119.914 -0.193 0.000 2.233 12 V HA -0.371 3.753 4.120 0.006 0.000 0.247 12 V C 2.414 178.388 176.094 -0.200 0.000 1.050 12 V CA 2.599 64.702 62.300 -0.329 0.000 1.010 12 V CB -1.200 30.100 31.823 -0.872 0.000 0.637 12 V HN 0.502 nan 8.190 nan 0.000 0.444 13 H N 0.058 119.105 119.070 -0.039 0.000 2.319 13 H HA -0.108 4.452 4.556 0.006 0.000 0.299 13 H C 2.503 177.857 175.328 0.043 0.000 1.092 13 H CA 1.758 57.877 56.048 0.117 0.000 1.302 13 H CB -0.104 29.747 29.762 0.148 0.000 1.373 13 H HN 0.212 nan 8.280 nan 0.000 0.497 14 R N -0.184 120.393 120.500 0.129 0.000 2.170 14 R HA -0.095 4.248 4.340 0.006 0.000 0.242 14 R C 1.702 178.012 176.300 0.017 0.000 1.145 14 R CA 1.661 57.798 56.100 0.060 0.000 0.984 14 R CB -0.549 29.772 30.300 0.036 0.000 0.869 14 R HN 0.405 nan 8.270 nan 0.000 0.455 15 T N 0.841 115.386 114.554 -0.015 0.000 3.004 15 T HA 0.124 4.477 4.350 0.006 0.000 0.243 15 T C 1.910 176.547 174.700 -0.105 0.000 1.020 15 T CA 0.185 62.261 62.100 -0.040 0.000 1.145 15 T CB 0.159 69.010 68.868 -0.028 0.000 0.876 15 T HN -0.034 nan 8.240 nan 0.000 0.449 16 I N 1.897 122.350 120.570 -0.196 0.000 2.406 16 I HA -0.047 4.127 4.170 0.006 0.000 0.249 16 I C 2.574 178.417 176.117 -0.457 0.000 1.122 16 I CA 1.236 62.282 61.300 -0.423 0.000 1.431 16 I CB -1.819 35.691 38.000 -0.816 0.000 1.087 16 I HN 0.212 nan 8.210 nan 0.000 0.424 17 T N 2.379 116.766 114.554 -0.278 0.000 2.652 17 T HA -0.099 4.254 4.350 0.006 0.000 0.267 17 T C -0.234 174.389 174.700 -0.129 0.000 1.039 17 T CA 1.921 63.926 62.100 -0.159 0.000 1.153 17 T CB -1.215 67.695 68.868 0.071 0.000 0.863 17 T HN 0.199 nan 8.240 nan 0.000 0.428 18 P HA -0.046 nan 4.420 nan 0.000 0.215 18 P C 1.634 178.874 177.300 -0.100 0.000 1.153 18 P CA 0.633 63.693 63.100 -0.066 0.000 0.853 18 P CB -0.170 31.507 31.700 -0.038 0.000 0.788 19 L N -0.662 120.475 121.223 -0.143 0.000 1.994 19 L HA -0.142 4.201 4.340 0.006 0.000 0.208 19 L C 2.221 178.945 176.870 -0.244 0.000 1.071 19 L CA 1.815 56.550 54.840 -0.173 0.000 0.745 19 L CB -1.254 40.696 42.059 -0.183 0.000 0.892 19 L HN -0.141 nan 8.230 nan 0.000 0.431 20 I N -0.410 119.986 120.570 -0.291 0.000 2.163 20 I HA -0.333 3.841 4.170 0.006 0.000 0.243 20 I C 2.469 178.491 176.117 -0.158 0.000 1.085 20 I CA 1.752 62.895 61.300 -0.261 0.000 1.347 20 I CB -0.386 37.447 38.000 -0.279 0.000 1.044 20 I HN 0.408 nan 8.210 nan 0.000 0.408 21 E N 0.352 120.482 120.200 -0.117 0.000 2.031 21 E HA -0.271 4.083 4.350 0.006 0.000 0.193 21 E C 2.261 178.822 176.600 -0.065 0.000 0.994 21 E CA 1.248 57.608 56.400 -0.067 0.000 0.800 21 E CB -0.076 29.599 29.700 -0.042 0.000 0.752 21 E HN 0.498 nan 8.360 nan 0.000 0.447 22 Q N -0.005 119.752 119.800 -0.072 0.000 2.084 22 Q HA -0.164 4.179 4.340 0.006 0.000 0.202 22 Q C 1.954 177.921 176.000 -0.056 0.000 0.978 22 Q CA 1.083 56.854 55.803 -0.053 0.000 0.844 22 Q CB 0.140 28.851 28.738 -0.045 0.000 0.898 22 Q HN 0.181 nan 8.270 nan 0.000 0.426 23 Q N 0.018 119.756 119.800 -0.103 0.000 2.392 23 Q HA 0.071 4.415 4.340 0.006 0.000 0.203 23 Q C -0.246 175.703 176.000 -0.084 0.000 0.917 23 Q CA 0.204 55.945 55.803 -0.102 0.000 0.939 23 Q CB 0.627 29.218 28.738 -0.245 0.000 1.063 23 Q HN 0.261 nan 8.270 nan 0.000 0.516 24 K N 0.801 121.151 120.400 -0.083 0.000 3.150 24 K HA -0.172 4.152 4.320 0.006 0.000 0.267 24 K C -0.618 175.944 176.600 -0.064 0.000 1.028 24 K CA 0.183 56.434 56.287 -0.061 0.000 0.753 24 K CB -1.806 30.671 32.500 -0.038 0.000 1.288 24 K HN 0.249 nan 8.250 nan 0.000 0.473 25 I N 0.931 121.440 120.570 -0.101 0.000 2.436 25 I HA 0.023 4.197 4.170 0.006 0.000 0.289 25 I C -1.005 175.111 176.117 -0.003 0.000 1.083 25 I CA -2.069 59.187 61.300 -0.073 0.000 1.372 25 I CB 0.825 38.712 38.000 -0.189 0.000 1.408 25 I HN 0.021 nan 8.210 nan 0.000 0.516 26 P HA -0.001 nan 4.420 nan 0.000 0.217 26 P C 0.427 177.836 177.300 0.181 0.000 1.151 26 P CA 0.506 63.623 63.100 0.028 0.000 0.828 26 P CB 0.318 31.928 31.700 -0.150 0.000 0.788 27 G N -1.385 107.557 108.800 0.236 0.000 2.696 27 G HA2 0.700 4.663 3.960 0.006 0.000 0.295 27 G HA3 0.700 4.663 3.960 0.006 0.000 0.295 27 G C -1.927 173.220 174.900 0.411 0.000 1.398 27 G CA -0.405 44.903 45.100 0.347 0.000 0.920 27 G HN 0.039 nan 8.290 nan 0.000 0.492 28 M N 0.841 120.723 119.600 0.471 0.000 2.414 28 M HA 0.682 5.166 4.480 0.006 0.000 0.287 28 M C -1.412 175.197 176.300 0.517 0.000 1.181 28 M CA -0.496 55.049 55.300 0.407 0.000 0.933 28 M CB 2.218 34.953 32.600 0.225 0.000 1.732 28 M HN 1.026 nan 8.290 nan 0.000 0.486 29 A N 3.297 126.269 122.820 0.253 0.000 2.365 29 A HA 0.899 5.222 4.320 0.006 0.000 0.318 29 A C -1.657 176.113 177.584 0.311 0.000 1.091 29 A CA -0.629 51.594 52.037 0.310 0.000 0.763 29 A CB 1.723 20.846 19.000 0.205 0.000 1.248 29 A HN 0.619 nan 8.150 nan 0.000 0.442 30 V N 0.867 121.076 119.914 0.490 0.000 2.709 30 V HA 0.767 4.891 4.120 0.006 0.000 0.308 30 V C 0.108 176.498 176.094 0.493 0.000 1.062 30 V CA -0.282 62.293 62.300 0.458 0.000 0.901 30 V CB 1.765 33.896 31.823 0.514 0.000 1.003 30 V HN 1.366 nan 8.190 nan 0.000 0.425 31 A N 4.042 127.084 122.820 0.370 0.000 2.343 31 A HA 0.873 5.196 4.320 0.006 0.000 0.316 31 A C -0.996 176.724 177.584 0.228 0.000 1.104 31 A CA -0.555 51.659 52.037 0.295 0.000 0.768 31 A CB 1.659 20.806 19.000 0.245 0.000 1.213 31 A HN 0.663 nan 8.150 nan 0.000 0.456 32 V N 4.240 124.301 119.914 0.245 0.000 2.417 32 V HA 0.306 4.429 4.120 0.006 0.000 0.291 32 V C -0.434 175.757 176.094 0.162 0.000 1.024 32 V CA -0.559 61.867 62.300 0.210 0.000 0.861 32 V CB 1.421 33.399 31.823 0.258 0.000 0.985 32 V HN 0.707 nan 8.190 nan 0.000 0.436 33 I N 5.582 126.207 120.570 0.093 0.000 2.301 33 I HA 0.313 4.486 4.170 0.006 0.000 0.292 33 I C -0.571 175.635 176.117 0.148 0.000 1.046 33 I CA -0.283 61.047 61.300 0.049 0.000 1.282 33 I CB 0.310 38.279 38.000 -0.052 0.000 1.409 33 I HN 0.641 nan 8.210 nan 0.000 0.484 34 Y N 5.656 126.011 120.300 0.092 0.000 2.361 34 Y HA 0.278 4.832 4.550 0.006 0.000 0.337 34 Y C 0.642 176.587 175.900 0.074 0.000 0.965 34 Y CA -0.714 57.444 58.100 0.096 0.000 1.091 34 Y CB 1.250 39.805 38.460 0.159 0.000 1.182 34 Y HN 0.655 nan 8.280 nan 0.000 0.450 35 Q N 4.671 124.143 119.800 -0.547 0.000 2.395 35 Q HA -0.280 4.063 4.340 0.006 0.000 0.326 35 Q C 1.143 177.045 176.000 -0.163 0.000 1.302 35 Q CA 1.383 56.958 55.803 -0.379 0.000 0.949 35 Q CB -1.393 27.089 28.738 -0.427 0.000 1.204 35 Q HN 1.315 nan 8.270 nan 0.000 0.444 36 G N -0.766 107.953 108.800 -0.135 0.000 2.205 36 G HA2 -0.356 3.607 3.960 0.006 0.000 0.261 36 G HA3 -0.356 3.607 3.960 0.006 0.000 0.261 36 G C -0.011 174.826 174.900 -0.106 0.000 0.980 36 G CA 0.572 45.602 45.100 -0.117 0.000 0.632 36 G HN 0.426 nan 8.290 nan 0.000 0.533 37 K N 0.424 120.774 120.400 -0.083 0.000 2.203 37 K HA 0.712 5.035 4.320 0.006 0.000 0.251 37 K C -3.279 173.093 176.600 -0.379 0.000 0.944 37 K CA -2.383 53.781 56.287 -0.205 0.000 0.829 37 K CB 3.337 35.708 32.500 -0.215 0.000 1.125 37 K HN 0.133 nan 8.250 nan 0.000 0.430 38 P HA 0.320 nan 4.420 nan 0.000 0.292 38 P C -1.503 175.128 177.300 -1.115 0.000 1.283 38 P CA -0.474 62.226 63.100 -0.667 0.000 0.835 38 P CB 0.433 31.778 31.700 -0.591 0.000 1.017 39 Y N 1.362 121.340 120.300 -0.537 0.000 2.406 39 Y HA 0.478 5.032 4.550 0.006 0.000 0.340 39 Y C -0.294 175.276 175.900 -0.551 0.000 0.975 39 Y CA -0.565 57.250 58.100 -0.475 0.000 1.056 39 Y CB 1.987 40.381 38.460 -0.109 0.000 1.210 39 Y HN 0.279 nan 8.280 nan 0.000 0.448 40 Y N 2.681 122.735 120.300 -0.411 0.000 2.446 40 Y HA 0.692 5.245 4.550 0.006 0.000 0.345 40 Y C -1.118 174.244 175.900 -0.896 0.000 0.984 40 Y CA -1.621 56.254 58.100 -0.375 0.000 1.058 40 Y CB 1.430 39.775 38.460 -0.193 0.000 1.220 40 Y HN 0.369 nan 8.280 nan 0.000 0.455 41 F N 0.265 120.273 119.950 0.097 0.000 2.578 41 F HA 0.714 5.245 4.527 0.006 0.000 0.311 41 F C -0.259 175.339 175.800 -0.336 0.000 1.094 41 F CA -1.053 56.790 58.000 -0.262 0.000 0.923 41 F CB 2.386 41.129 39.000 -0.427 0.000 1.230 41 F HN 0.385 nan 8.300 nan 0.000 0.450 42 T N -1.483 112.808 114.554 -0.438 0.000 2.909 42 T HA 0.661 5.015 4.350 0.006 0.000 0.299 42 T C -1.510 172.982 174.700 -0.345 0.000 1.073 42 T CA -0.767 61.230 62.100 -0.172 0.000 0.999 42 T CB 1.761 70.633 68.868 0.007 0.000 1.098 42 T HN 0.614 nan 8.240 nan 0.000 0.477 43 W N 0.409 121.802 121.300 0.155 0.000 3.033 43 W HA 0.515 5.179 4.660 0.005 0.000 0.336 43 W C 0.860 177.435 176.519 0.093 0.000 1.173 43 W CA -0.250 57.166 57.345 0.119 0.000 1.185 43 W CB 1.766 31.300 29.460 0.122 0.000 1.425 43 W HN 1.375 nan 8.180 nan 0.000 0.536 44 G N 1.272 110.231 108.800 0.265 0.000 2.552 44 G HA2 -0.315 3.649 3.960 0.006 0.000 0.265 44 G HA3 -0.315 3.649 3.960 0.006 0.000 0.265 44 G C -1.712 173.152 174.900 -0.059 0.000 1.234 44 G CA -0.048 45.169 45.100 0.194 0.000 0.944 44 G HN 0.488 nan 8.290 nan 0.000 0.568 45 Y N 0.467 120.858 120.300 0.152 0.000 2.376 45 Y HA 0.621 5.175 4.550 0.006 0.000 0.340 45 Y C 1.322 177.327 175.900 0.174 0.000 0.965 45 Y CA 0.212 58.389 58.100 0.128 0.000 1.078 45 Y CB 1.874 40.368 38.460 0.058 0.000 1.193 45 Y HN 0.836 nan 8.280 nan 0.000 0.452 46 A N 1.356 124.333 122.820 0.261 0.000 1.898 46 A HA -0.034 4.290 4.320 0.006 0.000 0.214 46 A C 0.236 178.036 177.584 0.360 0.000 1.183 46 A CA 1.626 53.798 52.037 0.225 0.000 0.622 46 A CB 0.023 19.094 19.000 0.118 0.000 0.824 46 A HN 0.636 nan 8.150 nan 0.000 0.444 47 D N -1.575 119.064 120.400 0.399 0.000 2.602 47 D HA 0.409 5.053 4.640 0.006 0.000 0.245 47 D C 0.495 176.996 176.300 0.334 0.000 1.325 47 D CA -0.482 53.786 54.000 0.447 0.000 0.952 47 D CB 0.838 41.889 40.800 0.418 0.000 1.317 47 D HN 0.108 nan 8.370 nan 0.000 0.577 48 I N 2.354 123.056 120.570 0.221 0.000 2.193 48 I HA -0.160 4.014 4.170 0.006 0.000 0.240 48 I C 2.495 178.576 176.117 -0.061 0.000 1.084 48 I CA 1.129 62.385 61.300 -0.072 0.000 1.365 48 I CB -0.136 37.685 38.000 -0.299 0.000 1.064 48 I HN 0.501 nan 8.210 nan 0.000 0.410 49 A N 0.974 123.786 122.820 -0.013 0.000 1.892 49 A HA -0.253 4.070 4.320 0.006 0.000 0.218 49 A C 2.161 179.750 177.584 0.009 0.000 1.188 49 A CA 1.893 53.909 52.037 -0.034 0.000 0.631 49 A CB -0.539 18.419 19.000 -0.069 0.000 0.822 49 A HN 0.378 nan 8.150 nan 0.000 0.447 50 K N -0.787 119.656 120.400 0.072 0.000 2.458 50 K HA 0.103 4.427 4.320 0.006 0.000 0.194 50 K C -0.331 176.353 176.600 0.140 0.000 1.024 50 K CA 0.307 56.655 56.287 0.101 0.000 1.108 50 K CB 0.084 32.663 32.500 0.131 0.000 0.846 50 K HN 0.488 nan 8.250 nan 0.000 0.518 51 K N 1.200 121.700 120.400 0.168 0.000 3.016 51 K HA -0.174 4.150 4.320 0.006 0.000 0.262 51 K C -0.701 176.137 176.600 0.397 0.000 1.043 51 K CA 0.572 57.050 56.287 0.318 0.000 0.761 51 K CB -1.020 31.607 32.500 0.213 0.000 1.230 51 K HN 0.168 nan 8.250 nan 0.000 0.485 52 Q N 0.365 120.365 119.800 0.332 0.000 2.279 52 Q HA 0.265 4.608 4.340 0.006 0.000 0.256 52 Q C -2.196 173.862 176.000 0.097 0.000 0.937 52 Q CA -2.010 53.905 55.803 0.186 0.000 0.933 52 Q CB 1.025 29.867 28.738 0.173 0.000 1.189 52 Q HN 0.089 nan 8.270 nan 0.000 0.417 53 P HA 0.164 nan 4.420 nan 0.000 0.278 53 P C -0.316 176.958 177.300 -0.043 0.000 1.258 53 P CA -0.582 62.381 63.100 -0.228 0.000 0.811 53 P CB 0.835 32.399 31.700 -0.227 0.000 1.063 54 V N 1.772 121.692 119.914 0.009 0.000 2.521 54 V HA 0.215 4.338 4.120 0.006 0.000 0.286 54 V C 1.234 177.381 176.094 0.089 0.000 1.034 54 V CA 0.675 63.054 62.300 0.131 0.000 1.045 54 V CB -0.056 31.950 31.823 0.306 0.000 0.974 54 V HN 0.853 nan 8.190 nan 0.000 0.480 55 T N 1.655 116.260 114.554 0.086 0.000 2.762 55 T HA 0.349 4.703 4.350 0.006 0.000 0.272 55 T C 0.567 175.296 174.700 0.048 0.000 0.982 55 T CA -0.648 61.472 62.100 0.033 0.000 1.013 55 T CB 1.493 70.354 68.868 -0.011 0.000 1.309 55 T HN 0.416 nan 8.240 nan 0.000 0.572 56 Q N -0.407 119.363 119.800 -0.050 0.000 2.435 56 Q HA 0.024 4.367 4.340 0.006 0.000 0.207 56 Q C 1.356 177.287 176.000 -0.114 0.000 0.956 56 Q CA 0.887 56.612 55.803 -0.131 0.000 0.917 56 Q CB -0.016 28.537 28.738 -0.307 0.000 0.997 56 Q HN 0.547 nan 8.270 nan 0.000 0.497 57 Q N -0.906 118.847 119.800 -0.080 0.000 2.282 57 Q HA 0.101 4.445 4.340 0.006 0.000 0.206 57 Q C -0.208 175.786 176.000 -0.009 0.000 0.878 57 Q CA 0.214 55.956 55.803 -0.102 0.000 0.944 57 Q CB 0.968 29.625 28.738 -0.135 0.000 1.100 57 Q HN 0.030 nan 8.270 nan 0.000 0.509 58 T N 1.413 115.999 114.554 0.054 0.000 2.888 58 T HA 0.200 4.553 4.350 0.006 0.000 0.301 58 T C 0.011 174.754 174.700 0.072 0.000 1.001 58 T CA 0.021 62.141 62.100 0.032 0.000 1.147 58 T CB 0.272 69.138 68.868 -0.004 0.000 0.931 58 T HN 0.155 nan 8.240 nan 0.000 0.541 59 L N 4.000 125.230 121.223 0.010 0.000 2.305 59 L HA 0.505 4.849 4.340 0.006 0.000 0.281 59 L C -0.481 176.380 176.870 -0.016 0.000 1.085 59 L CA -0.483 54.395 54.840 0.063 0.000 0.813 59 L CB 0.430 42.494 42.059 0.008 0.000 1.157 59 L HN 0.547 nan 8.230 nan 0.000 0.436 60 F N 0.583 120.606 119.950 0.123 0.000 2.546 60 F HA 0.340 4.870 4.527 0.005 0.000 0.320 60 F C 0.386 176.038 175.800 -0.246 0.000 1.076 60 F CA -0.843 57.218 58.000 0.101 0.000 0.928 60 F CB 1.570 40.743 39.000 0.288 0.000 1.189 60 F HN 0.393 nan 8.300 nan 0.000 0.465 61 E N 2.925 122.700 120.200 -0.708 0.000 2.299 61 E HA 0.127 4.481 4.350 0.006 0.000 0.272 61 E C 0.550 177.116 176.600 -0.056 0.000 1.043 61 E CA -0.012 56.107 56.400 -0.468 0.000 0.895 61 E CB 0.762 30.023 29.700 -0.733 0.000 1.011 61 E HN 0.620 nan 8.360 nan 0.000 0.432 62 L N 3.032 124.282 121.223 0.045 0.000 2.395 62 L HA 0.022 4.365 4.340 0.006 0.000 0.218 62 L C 1.488 178.468 176.870 0.183 0.000 1.130 62 L CA 0.538 55.466 54.840 0.147 0.000 0.826 62 L CB -0.897 41.252 42.059 0.151 0.000 0.941 62 L HN 0.902 nan 8.230 nan 0.000 0.451 63 G N 0.389 109.295 108.800 0.178 0.000 2.614 63 G HA2 -0.395 3.568 3.960 0.006 0.000 0.303 63 G HA3 -0.395 3.568 3.960 0.006 0.000 0.303 63 G C 0.866 175.919 174.900 0.254 0.000 1.270 63 G CA 0.409 45.648 45.100 0.232 0.000 0.988 63 G HN 0.220 nan 8.290 nan 0.000 0.551 64 S N -0.188 115.663 115.700 0.251 0.000 2.469 64 S HA -0.000 4.473 4.470 0.006 0.000 0.238 64 S C 2.420 177.152 174.600 0.221 0.000 0.998 64 S CA 1.350 59.713 58.200 0.272 0.000 0.957 64 S CB -0.144 63.257 63.200 0.336 0.000 0.764 64 S HN 0.768 nan 8.310 nan 0.000 0.514 65 V N 1.911 121.941 119.914 0.194 0.000 2.688 65 V HA -0.180 3.944 4.120 0.006 0.000 0.256 65 V C 2.168 178.367 176.094 0.175 0.000 1.084 65 V CA 1.598 63.987 62.300 0.148 0.000 1.103 65 V CB -0.974 30.961 31.823 0.186 0.000 0.688 65 V HN 0.467 nan 8.190 nan 0.000 0.480 66 S N -0.269 115.572 115.700 0.234 0.000 2.419 66 S HA -0.250 4.224 4.470 0.006 0.000 0.235 66 S C 1.895 176.648 174.600 0.254 0.000 1.019 66 S CA 1.359 59.733 58.200 0.291 0.000 0.982 66 S CB -0.309 63.001 63.200 0.183 0.000 0.789 66 S HN 0.652 nan 8.310 nan 0.000 0.490 67 K N 0.889 121.391 120.400 0.171 0.000 2.281 67 K HA -0.103 4.221 4.320 0.006 0.000 0.203 67 K C 2.425 179.051 176.600 0.045 0.000 1.046 67 K CA 1.581 57.950 56.287 0.136 0.000 0.938 67 K CB -0.431 32.169 32.500 0.166 0.000 0.737 67 K HN 0.638 nan 8.250 nan 0.000 0.458 68 T N -1.526 112.955 114.554 -0.121 0.000 2.942 68 T HA -0.063 4.291 4.350 0.006 0.000 0.265 68 T C 1.710 176.391 174.700 -0.031 0.000 1.062 68 T CA 0.607 62.467 62.100 -0.400 0.000 1.139 68 T CB -0.319 67.910 68.868 -1.065 0.000 0.883 68 T HN -0.004 nan 8.240 nan 0.000 0.468 69 F N 2.230 122.220 119.950 0.067 0.000 2.186 69 F HA 0.044 4.574 4.527 0.005 0.000 0.299 69 F C 2.922 178.780 175.800 0.096 0.000 1.090 69 F CA 1.248 59.249 58.000 0.002 0.000 1.307 69 F CB -1.014 37.879 39.000 -0.179 0.000 1.019 69 F HN 0.156 nan 8.300 nan 0.000 0.489 70 T N -0.838 113.903 114.554 0.312 0.000 2.812 70 T HA -0.066 4.287 4.350 0.006 0.000 0.264 70 T C 2.376 177.269 174.700 0.321 0.000 1.042 70 T CA 1.277 63.581 62.100 0.340 0.000 1.140 70 T CB -0.895 68.179 68.868 0.343 0.000 0.870 70 T HN 0.410 nan 8.240 nan 0.000 0.445 71 G N 0.881 109.827 108.800 0.244 0.000 2.422 71 G HA2 -0.154 3.810 3.960 0.006 0.000 0.218 71 G HA3 -0.154 3.810 3.960 0.006 0.000 0.218 71 G C 1.658 176.710 174.900 0.253 0.000 1.146 71 G CA 0.733 45.965 45.100 0.220 0.000 0.769 71 G HN 0.425 nan 8.290 nan 0.000 0.547 72 V N 0.371 120.443 119.914 0.264 0.000 2.407 72 V HA -0.038 4.085 4.120 0.006 0.000 0.245 72 V C 2.620 178.834 176.094 0.200 0.000 1.041 72 V CA 1.348 63.816 62.300 0.279 0.000 1.040 72 V CB -0.223 31.867 31.823 0.444 0.000 0.671 72 V HN 0.338 nan 8.190 nan 0.000 0.455 73 L N 1.321 122.635 121.223 0.152 0.000 2.046 73 L HA -0.047 4.296 4.340 0.006 0.000 0.208 73 L C 2.312 179.197 176.870 0.026 0.000 1.077 73 L CA 2.449 57.300 54.840 0.019 0.000 0.747 73 L CB -1.257 40.726 42.059 -0.126 0.000 0.896 73 L HN 0.280 nan 8.230 nan 0.000 0.432 74 G N -1.155 107.724 108.800 0.132 0.000 2.421 74 G HA2 -0.225 3.739 3.960 0.006 0.000 0.216 74 G HA3 -0.225 3.739 3.960 0.006 0.000 0.216 74 G C 1.526 176.542 174.900 0.194 0.000 1.171 74 G CA 0.569 45.771 45.100 0.171 0.000 0.775 74 G HN 0.583 nan 8.290 nan 0.000 0.543 75 G N 0.421 109.347 108.800 0.210 0.000 2.432 75 G HA2 -0.192 3.772 3.960 0.006 0.000 0.219 75 G HA3 -0.192 3.772 3.960 0.006 0.000 0.219 75 G C 1.442 176.403 174.900 0.102 0.000 1.135 75 G CA 1.352 46.549 45.100 0.162 0.000 0.767 75 G HN 0.507 nan 8.290 nan 0.000 0.550 76 D N 0.507 120.954 120.400 0.078 0.000 2.144 76 D HA 0.069 4.713 4.640 0.006 0.000 0.200 76 D C 2.652 178.957 176.300 0.007 0.000 0.978 76 D CA 1.312 55.334 54.000 0.037 0.000 0.833 76 D CB -0.235 40.577 40.800 0.020 0.000 0.961 76 D HN 0.221 nan 8.370 nan 0.000 0.470 77 A N 0.026 122.838 122.820 -0.014 0.000 1.930 77 A HA -0.066 4.257 4.320 0.006 0.000 0.217 77 A C 2.307 179.881 177.584 -0.017 0.000 1.175 77 A CA 0.910 52.918 52.037 -0.049 0.000 0.627 77 A CB -0.717 18.211 19.000 -0.119 0.000 0.815 77 A HN 0.363 nan 8.150 nan 0.000 0.443 78 I N -0.086 120.498 120.570 0.022 0.000 2.099 78 I HA -0.317 3.857 4.170 0.006 0.000 0.239 78 I C 2.950 179.091 176.117 0.040 0.000 1.066 78 I CA 1.340 62.669 61.300 0.048 0.000 1.324 78 I CB -0.389 37.664 38.000 0.088 0.000 1.037 78 I HN 0.337 nan 8.210 nan 0.000 0.401 79 A N 0.480 123.324 122.820 0.040 0.000 2.019 79 A HA -0.179 4.145 4.320 0.006 0.000 0.219 79 A C 2.282 179.877 177.584 0.018 0.000 1.164 79 A CA 1.366 53.422 52.037 0.031 0.000 0.644 79 A CB -0.605 18.415 19.000 0.033 0.000 0.805 79 A HN 0.366 nan 8.150 nan 0.000 0.449 80 R N -1.463 119.043 120.500 0.009 0.000 2.276 80 R HA 0.133 4.476 4.340 0.006 0.000 0.203 80 R C 1.376 177.679 176.300 0.006 0.000 1.017 80 R CA 0.547 56.648 56.100 0.000 0.000 1.010 80 R CB -0.195 30.096 30.300 -0.015 0.000 0.900 80 R HN 0.683 nan 8.270 nan 0.000 0.469 81 G N 1.080 109.889 108.800 0.016 0.000 2.143 81 G HA2 -0.315 3.648 3.960 0.006 0.000 0.248 81 G HA3 -0.315 3.648 3.960 0.006 0.000 0.248 81 G C 0.511 175.430 174.900 0.030 0.000 0.991 81 G CA 0.592 45.708 45.100 0.026 0.000 0.689 81 G HN 0.462 nan 8.290 nan 0.000 0.522 82 E N -0.635 119.573 120.200 0.014 0.000 2.230 82 E HA 0.243 4.597 4.350 0.006 0.000 0.192 82 E C 1.495 178.117 176.600 0.037 0.000 0.987 82 E CA 1.111 57.519 56.400 0.012 0.000 0.841 82 E CB 0.217 29.896 29.700 -0.035 0.000 0.783 82 E HN 0.914 nan 8.360 nan 0.000 0.481 83 I N -2.446 118.135 120.570 0.018 0.000 3.095 83 I HA 0.471 4.645 4.170 0.006 0.000 0.310 83 I C -1.418 174.759 176.117 0.100 0.000 1.196 83 I CA -1.286 60.041 61.300 0.045 0.000 0.985 83 I CB 2.307 40.181 38.000 -0.210 0.000 1.250 83 I HN -0.335 nan 8.210 nan 0.000 0.446 84 K N 3.045 123.546 120.400 0.167 0.000 2.426 84 K HA 0.498 4.822 4.320 0.006 0.000 0.251 84 K C -0.104 176.589 176.600 0.154 0.000 0.941 84 K CA -0.842 55.527 56.287 0.136 0.000 0.808 84 K CB 2.987 35.559 32.500 0.120 0.000 1.265 84 K HN 0.623 nan 8.250 nan 0.000 0.432 85 L N 0.952 122.246 121.223 0.118 0.000 2.291 85 L HA -0.134 4.209 4.340 0.006 0.000 0.214 85 L C 1.986 178.892 176.870 0.062 0.000 1.120 85 L CA 1.223 56.117 54.840 0.091 0.000 0.799 85 L CB -0.189 41.872 42.059 0.003 0.000 0.925 85 L HN 0.740 nan 8.230 nan 0.000 0.446 86 S N -2.760 112.983 115.700 0.070 0.000 2.593 86 S HA 0.028 4.502 4.470 0.006 0.000 0.217 86 S C 0.519 175.173 174.600 0.090 0.000 0.966 86 S CA -0.416 57.819 58.200 0.057 0.000 0.914 86 S CB -0.344 62.887 63.200 0.053 0.000 0.776 86 S HN 0.189 nan 8.310 nan 0.000 0.523 87 D N 4.333 124.815 120.400 0.137 0.000 2.382 87 D HA 0.289 4.933 4.640 0.006 0.000 0.245 87 D C -2.469 173.932 176.300 0.169 0.000 1.120 87 D CA -1.508 52.584 54.000 0.155 0.000 0.890 87 D CB 0.746 41.693 40.800 0.246 0.000 1.201 87 D HN 0.202 nan 8.370 nan 0.000 0.433 88 P HA 0.034 nan 4.420 nan 0.000 0.271 88 P C 0.706 178.122 177.300 0.193 0.000 1.218 88 P CA -0.188 63.013 63.100 0.167 0.000 0.780 88 P CB 0.576 32.349 31.700 0.123 0.000 0.901 89 T N 0.816 115.527 114.554 0.261 0.000 2.699 89 T HA -0.171 4.182 4.350 0.006 0.000 0.268 89 T C 1.732 176.524 174.700 0.153 0.000 1.036 89 T CA 2.566 64.817 62.100 0.250 0.000 1.147 89 T CB -1.135 67.900 68.868 0.279 0.000 0.862 89 T HN 0.659 nan 8.240 nan 0.000 0.446 90 T N 0.801 115.410 114.554 0.091 0.000 2.849 90 T HA -0.132 4.222 4.350 0.006 0.000 0.270 90 T C 1.792 176.480 174.700 -0.021 0.000 1.066 90 T CA 1.454 63.565 62.100 0.018 0.000 1.130 90 T CB -0.366 68.512 68.868 0.017 0.000 0.864 90 T HN 0.450 nan 8.240 nan 0.000 0.481 91 K N 0.328 120.668 120.400 -0.099 0.000 2.152 91 K HA -0.149 4.174 4.320 0.006 0.000 0.206 91 K C 1.285 177.597 176.600 -0.481 0.000 1.048 91 K CA 1.501 57.587 56.287 -0.335 0.000 0.933 91 K CB -0.254 31.942 32.500 -0.507 0.000 0.721 91 K HN 0.625 nan 8.250 nan 0.000 0.447 92 Y N -2.807 117.524 120.300 0.051 0.000 2.444 92 Y HA 0.143 4.693 4.550 -0.000 0.000 0.249 92 Y C 0.089 176.041 175.900 0.087 0.000 1.134 92 Y CA -0.800 57.317 58.100 0.028 0.000 1.261 92 Y CB 0.690 39.136 38.460 -0.023 0.000 1.143 92 Y HN 0.097 nan 8.280 nan 0.000 0.523 93 W N 2.726 124.016 121.300 -0.017 0.000 2.387 93 W HA 0.400 5.062 4.660 0.002 0.000 0.285 93 W C -2.624 173.830 176.519 -0.107 0.000 1.011 93 W CA -3.639 53.657 57.345 -0.083 0.000 1.576 93 W CB 1.104 30.468 29.460 -0.160 0.000 1.540 93 W HN -0.116 nan 8.180 nan 0.000 0.383 94 P HA -0.150 nan 4.420 nan 0.000 0.223 94 P C 1.053 178.302 177.300 -0.086 0.000 1.151 94 P CA 1.582 64.684 63.100 0.003 0.000 0.787 94 P CB 0.522 32.235 31.700 0.021 0.000 0.788 95 E N -0.897 119.226 120.200 -0.128 0.000 2.463 95 E HA -0.073 4.280 4.350 0.006 0.000 0.201 95 E C 0.456 176.768 176.600 -0.480 0.000 1.045 95 E CA 0.379 56.621 56.400 -0.263 0.000 0.872 95 E CB -0.802 28.767 29.700 -0.218 0.000 0.797 95 E HN 0.122 nan 8.360 nan 0.000 0.538 96 L N 1.427 122.293 121.223 -0.595 0.000 2.423 96 L HA 0.089 4.432 4.340 0.006 0.000 0.249 96 L C 1.032 177.728 176.870 -0.291 0.000 1.276 96 L CA 0.401 54.852 54.840 -0.648 0.000 1.199 96 L CB -0.466 41.045 42.059 -0.913 0.000 1.407 96 L HN 0.069 nan 8.230 nan 0.000 0.410 97 T N -1.891 112.558 114.554 -0.176 0.000 3.057 97 T HA 0.258 4.611 4.350 0.006 0.000 0.254 97 T C 0.984 175.701 174.700 0.027 0.000 1.094 97 T CA 0.255 62.323 62.100 -0.054 0.000 1.088 97 T CB 0.005 68.842 68.868 -0.053 0.000 0.934 97 T HN 0.437 nan 8.240 nan 0.000 0.497 98 A N 2.691 125.553 122.820 0.069 0.000 2.565 98 A HA 0.253 4.576 4.320 0.006 0.000 0.237 98 A C 1.579 179.280 177.584 0.196 0.000 1.053 98 A CA 0.061 52.186 52.037 0.147 0.000 0.755 98 A CB 0.123 19.254 19.000 0.217 0.000 0.980 98 A HN 0.678 nan 8.150 nan 0.000 0.506 99 K N 2.052 122.509 120.400 0.094 0.000 2.362 99 K HA -0.175 4.148 4.320 0.006 0.000 0.200 99 K C 1.371 177.996 176.600 0.041 0.000 1.046 99 K CA 1.319 57.646 56.287 0.066 0.000 0.952 99 K CB 0.048 32.561 32.500 0.021 0.000 0.753 99 K HN 0.825 nan 8.250 nan 0.000 0.466 100 Q N 0.325 120.114 119.800 -0.017 0.000 2.364 100 Q HA -0.160 4.183 4.340 0.006 0.000 0.207 100 Q C 0.892 176.787 176.000 -0.175 0.000 0.970 100 Q CA 1.115 56.807 55.803 -0.183 0.000 0.888 100 Q CB -0.497 27.997 28.738 -0.406 0.000 0.951 100 Q HN 0.580 nan 8.270 nan 0.000 0.469 101 W N 1.927 123.261 121.300 0.056 0.000 2.678 101 W HA 0.104 4.769 4.660 0.008 0.000 0.256 101 W C 0.156 176.730 176.519 0.092 0.000 1.280 101 W CA -0.408 56.999 57.345 0.103 0.000 1.345 101 W CB 0.020 29.531 29.460 0.084 0.000 1.118 101 W HN 0.004 nan 8.180 nan 0.000 0.629 102 N N 0.888 119.724 118.700 0.226 0.000 2.414 102 N HA 0.192 4.936 4.740 0.006 0.000 0.268 102 N C 1.060 176.660 175.510 0.151 0.000 1.286 102 N CA 1.619 54.767 53.050 0.162 0.000 0.896 102 N CB 0.346 38.893 38.487 0.101 0.000 1.093 102 N HN 0.250 nan 8.380 nan 0.000 0.480 103 G N 1.635 110.545 108.800 0.184 0.000 2.175 103 G HA2 -0.258 3.705 3.960 0.006 0.000 0.244 103 G HA3 -0.258 3.705 3.960 0.006 0.000 0.244 103 G C 0.070 175.144 174.900 0.291 0.000 0.982 103 G CA -0.435 44.785 45.100 0.200 0.000 0.641 103 G HN 0.546 nan 8.290 nan 0.000 0.527 104 I N 3.013 123.779 120.570 0.326 0.000 2.301 104 I HA 0.371 4.544 4.170 0.006 0.000 0.292 104 I C 1.211 177.607 176.117 0.465 0.000 1.046 104 I CA 0.101 61.672 61.300 0.453 0.000 1.282 104 I CB 1.053 39.280 38.000 0.379 0.000 1.409 104 I HN 0.294 nan 8.210 nan 0.000 0.484 105 T N 3.059 117.888 114.554 0.458 0.000 2.912 105 T HA 0.414 4.768 4.350 0.006 0.000 0.280 105 T C 1.332 176.155 174.700 0.205 0.000 0.989 105 T CA -0.863 61.362 62.100 0.209 0.000 0.995 105 T CB 1.432 70.295 68.868 -0.008 0.000 1.077 105 T HN 0.397 nan 8.240 nan 0.000 0.531 106 L N 0.356 121.704 121.223 0.209 0.000 2.079 106 L HA -0.069 4.275 4.340 0.006 0.000 0.210 106 L C 2.552 179.475 176.870 0.089 0.000 1.081 106 L CA 1.045 56.046 54.840 0.267 0.000 0.752 106 L CB -0.837 41.423 42.059 0.335 0.000 0.896 106 L HN 0.617 nan 8.230 nan 0.000 0.433 107 L N -0.197 120.996 121.223 -0.050 0.000 2.012 107 L HA -0.268 4.076 4.340 0.006 0.000 0.210 107 L C 2.405 179.234 176.870 -0.068 0.000 1.073 107 L CA 2.001 56.738 54.840 -0.171 0.000 0.748 107 L CB -0.708 41.239 42.059 -0.187 0.000 0.891 107 L HN 0.245 nan 8.230 nan 0.000 0.431 108 H N -1.191 117.958 119.070 0.132 0.000 2.387 108 H HA -0.138 4.423 4.556 0.007 0.000 0.299 108 H C 2.245 177.586 175.328 0.021 0.000 1.099 108 H CA 1.525 57.635 56.048 0.104 0.000 1.315 108 H CB -0.120 29.727 29.762 0.142 0.000 1.380 108 H HN 0.330 nan 8.280 nan 0.000 0.513 109 L N 0.055 121.373 121.223 0.158 0.000 2.027 109 L HA -0.127 4.217 4.340 0.006 0.000 0.206 109 L C 2.723 179.536 176.870 -0.096 0.000 1.074 109 L CA 0.886 55.795 54.840 0.116 0.000 0.745 109 L CB -0.477 41.728 42.059 0.243 0.000 0.898 109 L HN 0.343 nan 8.230 nan 0.000 0.433 110 A N -0.509 122.083 122.820 -0.380 0.000 2.121 110 A HA -0.115 4.209 4.320 0.006 0.000 0.218 110 A C 1.913 179.076 177.584 -0.701 0.000 1.154 110 A CA 1.763 53.318 52.037 -0.802 0.000 0.679 110 A CB -0.567 17.441 19.000 -1.654 0.000 0.795 110 A HN 0.532 nan 8.150 nan 0.000 0.458 111 T N -6.663 107.578 114.554 -0.522 0.000 3.145 111 T HA 0.310 4.664 4.350 0.006 0.000 0.281 111 T C 0.254 174.673 174.700 -0.468 0.000 1.003 111 T CA 0.225 62.022 62.100 -0.506 0.000 0.901 111 T CB -0.525 68.346 68.868 0.005 0.000 1.112 111 T HN 0.677 nan 8.240 nan 0.000 0.535 112 Y N 0.969 121.249 120.300 -0.034 0.000 4.409 112 Y HA -0.265 4.290 4.550 0.007 0.000 0.228 112 Y C 1.285 177.149 175.900 -0.061 0.000 1.108 112 Y CA 0.540 58.624 58.100 -0.027 0.000 1.955 112 Y CB -3.161 35.302 38.460 0.005 0.000 1.615 112 Y HN 0.599 nan 8.280 nan 0.000 0.665 113 T N -4.130 110.394 114.554 -0.051 0.000 3.176 113 T HA 0.659 5.013 4.350 0.006 0.000 0.263 113 T C 1.573 176.232 174.700 -0.068 0.000 1.021 113 T CA 0.207 62.193 62.100 -0.191 0.000 0.905 113 T CB 0.463 68.922 68.868 -0.682 0.000 1.057 113 T HN 0.525 nan 8.240 nan 0.000 0.558 114 A N 1.383 124.242 122.820 0.066 0.000 2.070 114 A HA 0.493 4.816 4.320 0.006 0.000 0.220 114 A C 2.006 179.676 177.584 0.142 0.000 1.159 114 A CA 0.890 52.972 52.037 0.075 0.000 0.656 114 A CB -0.929 18.115 19.000 0.073 0.000 0.800 114 A HN 1.454 nan 8.150 nan 0.000 0.453 115 G N -3.697 105.266 108.800 0.272 0.000 2.155 115 G HA2 0.389 4.352 3.960 0.006 0.000 0.130 115 G HA3 0.389 4.352 3.960 0.006 0.000 0.130 115 G C 1.021 176.157 174.900 0.392 0.000 1.027 115 G CA 0.386 45.720 45.100 0.390 0.000 0.705 115 G HN 2.021 nan 8.290 nan 0.000 0.496 116 G N -0.563 108.510 108.800 0.455 0.000 2.237 116 G HA2 -0.062 3.901 3.960 0.006 0.000 0.153 116 G HA3 -0.062 3.901 3.960 0.006 0.000 0.153 116 G C 0.337 175.431 174.900 0.323 0.000 1.039 116 G CA -0.065 45.180 45.100 0.240 0.000 0.719 116 G HN 1.167 nan 8.290 nan 0.000 0.491 117 L N 1.663 122.908 121.223 0.036 0.000 2.525 117 L HA 0.230 4.574 4.340 0.006 0.000 0.278 117 L C -0.903 175.946 176.870 -0.036 0.000 1.218 117 L CA -1.136 53.465 54.840 -0.398 0.000 0.878 117 L CB 0.461 42.273 42.059 -0.412 0.000 1.127 117 L HN 0.120 nan 8.230 nan 0.000 0.492 118 P HA -0.013 nan 4.420 nan 0.000 0.274 118 P C 0.487 177.844 177.300 0.096 0.000 1.237 118 P CA -0.535 62.631 63.100 0.110 0.000 0.793 118 P CB 1.035 32.838 31.700 0.172 0.000 0.977 119 L N 1.312 122.588 121.223 0.089 0.000 2.043 119 L HA -0.158 4.185 4.340 0.006 0.000 0.212 119 L C 0.701 177.605 176.870 0.056 0.000 1.075 119 L CA 2.163 57.047 54.840 0.072 0.000 0.752 119 L CB -0.755 41.361 42.059 0.094 0.000 0.891 119 L HN 0.423 nan 8.230 nan 0.000 0.432 120 Q N -0.990 118.837 119.800 0.045 0.000 2.342 120 Q HA 0.503 4.846 4.340 0.006 0.000 0.267 120 Q C -0.825 175.143 176.000 -0.053 0.000 1.038 120 Q CA -0.771 55.038 55.803 0.010 0.000 0.832 120 Q CB 2.340 31.071 28.738 -0.012 0.000 1.323 120 Q HN -0.044 nan 8.270 nan 0.000 0.448 121 V N 3.460 123.294 119.914 -0.133 0.000 2.655 121 V HA 0.153 4.277 4.120 0.006 0.000 0.300 121 V C -2.004 173.890 176.094 -0.334 0.000 1.044 121 V CA -1.242 60.788 62.300 -0.450 0.000 1.095 121 V CB 0.183 31.767 31.823 -0.397 0.000 0.952 121 V HN 0.683 nan 8.190 nan 0.000 0.485 122 P HA 0.114 nan 4.420 nan 0.000 0.268 122 P C 0.227 177.439 177.300 -0.146 0.000 1.205 122 P CA -0.101 62.880 63.100 -0.198 0.000 0.771 122 P CB 0.514 32.126 31.700 -0.146 0.000 0.858 123 D N 1.382 121.739 120.400 -0.072 0.000 2.190 123 D HA -0.205 4.439 4.640 0.006 0.000 0.200 123 D C 1.400 177.679 176.300 -0.035 0.000 0.992 123 D CA 1.424 55.401 54.000 -0.038 0.000 0.854 123 D CB -0.152 40.639 40.800 -0.016 0.000 0.936 123 D HN 0.592 nan 8.370 nan 0.000 0.462 124 E N -0.391 119.787 120.200 -0.037 0.000 2.511 124 E HA -0.003 4.350 4.350 0.006 0.000 0.196 124 E C 0.139 176.726 176.600 -0.022 0.000 1.066 124 E CA 0.155 56.544 56.400 -0.018 0.000 0.871 124 E CB -0.021 29.676 29.700 -0.004 0.000 0.863 124 E HN -0.016 nan 8.360 nan 0.000 0.520 125 V N 2.144 122.025 119.914 -0.056 0.000 2.276 125 V HA 0.093 4.217 4.120 0.006 0.000 0.249 125 V C 0.531 176.607 176.094 -0.029 0.000 1.160 125 V CA -0.059 62.209 62.300 -0.053 0.000 1.042 125 V CB 0.306 32.040 31.823 -0.148 0.000 1.224 125 V HN 0.110 nan 8.190 nan 0.000 0.496 126 K N 2.284 122.682 120.400 -0.003 0.000 2.107 126 K HA 0.119 4.442 4.320 0.006 0.000 0.211 126 K C 1.337 177.944 176.600 0.013 0.000 1.024 126 K CA 0.734 57.023 56.287 0.003 0.000 0.953 126 K CB -0.239 32.266 32.500 0.007 0.000 0.831 126 K HN 0.679 nan 8.250 nan 0.000 0.454 127 S N 0.448 116.163 115.700 0.025 0.000 2.580 127 S HA -0.039 4.435 4.470 0.006 0.000 0.266 127 S C 1.192 175.826 174.600 0.056 0.000 1.354 127 S CA 0.065 58.286 58.200 0.035 0.000 1.008 127 S CB 1.112 64.337 63.200 0.041 0.000 0.898 127 S HN 0.331 nan 8.310 nan 0.000 0.555 128 S N 0.166 115.903 115.700 0.062 0.000 2.489 128 S HA -0.077 4.397 4.470 0.006 0.000 0.228 128 S C 1.764 176.464 174.600 0.166 0.000 0.995 128 S CA 0.543 58.801 58.200 0.097 0.000 0.934 128 S CB -0.898 62.338 63.200 0.059 0.000 0.771 128 S HN 0.990 nan 8.310 nan 0.000 0.522 129 S N 1.489 117.267 115.700 0.131 0.000 2.446 129 S HA -0.007 4.467 4.470 0.006 0.000 0.225 129 S C 1.297 175.980 174.600 0.139 0.000 1.016 129 S CA 0.545 58.829 58.200 0.141 0.000 0.943 129 S CB -0.473 62.786 63.200 0.097 0.000 0.786 129 S HN 0.324 nan 8.310 nan 0.000 0.508 130 D N 1.776 122.246 120.400 0.117 0.000 2.182 130 D HA -0.023 4.620 4.640 0.006 0.000 0.201 130 D C 1.832 178.235 176.300 0.171 0.000 0.986 130 D CA 0.693 54.761 54.000 0.113 0.000 0.847 130 D CB -0.296 40.545 40.800 0.069 0.000 0.942 130 D HN 0.324 nan 8.370 nan 0.000 0.467 131 L N 0.107 121.461 121.223 0.218 0.000 2.044 131 L HA -0.120 4.224 4.340 0.006 0.000 0.205 131 L C 2.288 179.468 176.870 0.517 0.000 1.075 131 L CA 0.639 55.686 54.840 0.346 0.000 0.747 131 L CB -0.210 42.064 42.059 0.358 0.000 0.903 131 L HN 0.085 nan 8.230 nan 0.000 0.435 132 L N 0.308 121.799 121.223 0.447 0.000 2.042 132 L HA -0.252 4.091 4.340 0.006 0.000 0.210 132 L C 2.645 179.572 176.870 0.094 0.000 1.076 132 L CA 1.770 56.724 54.840 0.190 0.000 0.749 132 L CB -0.604 41.530 42.059 0.125 0.000 0.893 132 L HN 0.121 nan 8.230 nan 0.000 0.432 133 R N -1.492 119.092 120.500 0.140 0.000 2.083 133 R HA -0.242 4.102 4.340 0.006 0.000 0.237 133 R C 2.287 178.676 176.300 0.150 0.000 1.137 133 R CA 2.109 58.279 56.100 0.116 0.000 0.951 133 R CB -0.676 29.695 30.300 0.118 0.000 0.851 133 R HN 0.480 nan 8.270 nan 0.000 0.434 134 F N -0.289 119.685 119.950 0.040 0.000 2.095 134 F HA -0.242 4.288 4.527 0.005 0.000 0.298 134 F C 1.402 177.215 175.800 0.022 0.000 1.104 134 F CA 1.539 59.523 58.000 -0.027 0.000 1.232 134 F CB -0.435 38.470 39.000 -0.160 0.000 0.987 134 F HN 0.043 nan 8.300 nan 0.000 0.475 135 Y N 0.344 120.625 120.300 -0.032 0.000 2.337 135 Y HA -0.096 4.459 4.550 0.009 0.000 0.293 135 Y C 2.589 178.657 175.900 0.280 0.000 1.123 135 Y CA 1.219 59.343 58.100 0.040 0.000 1.201 135 Y CB -0.804 37.688 38.460 0.054 0.000 1.011 135 Y HN 0.121 nan 8.280 nan 0.000 0.545 136 Q N 0.067 119.993 119.800 0.211 0.000 2.167 136 Q HA -0.139 4.205 4.340 0.006 0.000 0.202 136 Q C 1.168 177.275 176.000 0.179 0.000 0.970 136 Q CA 1.373 57.280 55.803 0.175 0.000 0.855 136 Q CB -0.423 28.324 28.738 0.015 0.000 0.911 136 Q HN 0.656 nan 8.270 nan 0.000 0.438 137 N N -0.919 117.851 118.700 0.115 0.000 2.353 137 N HA -0.032 4.712 4.740 0.006 0.000 0.185 137 N C -0.122 175.409 175.510 0.034 0.000 1.098 137 N CA -0.413 52.671 53.050 0.056 0.000 0.872 137 N CB 0.182 38.697 38.487 0.047 0.000 0.970 137 N HN 0.152 nan 8.380 nan 0.000 0.467 138 W N 2.811 124.023 121.300 -0.148 0.000 2.251 138 W HA 0.074 4.737 4.660 0.005 0.000 0.327 138 W C -0.564 175.846 176.519 -0.183 0.000 1.361 138 W CA -0.081 57.129 57.345 -0.225 0.000 1.234 138 W CB 0.565 29.822 29.460 -0.338 0.000 1.212 138 W HN -0.070 nan 8.180 nan 0.000 0.557 139 Q N 8.569 127.777 119.800 -0.987 0.000 2.394 139 Q HA 0.280 4.624 4.340 0.006 0.000 0.259 139 Q C -2.067 173.071 176.000 -1.436 0.000 1.021 139 Q CA -2.281 52.897 55.803 -1.043 0.000 0.805 139 Q CB 0.886 29.310 28.738 -0.523 0.000 1.226 139 Q HN 0.356 nan 8.270 nan 0.000 0.476 140 P HA -0.018 nan 4.420 nan 0.000 0.264 140 P C -0.009 176.878 177.300 -0.688 0.000 1.183 140 P CA 0.207 62.639 63.100 -1.113 0.000 0.763 140 P CB 0.843 32.047 31.700 -0.826 0.000 0.807 141 A N 3.565 125.943 122.820 -0.737 0.000 2.072 141 A HA 0.064 4.387 4.320 0.006 0.000 0.216 141 A C 0.374 177.488 177.584 -0.782 0.000 1.156 141 A CA 0.683 52.179 52.037 -0.901 0.000 0.701 141 A CB -0.204 17.964 19.000 -1.387 0.000 0.816 141 A HN 0.578 nan 8.150 nan 0.000 0.458 142 W N -2.436 118.805 121.300 -0.097 0.000 3.031 142 W HA 0.669 5.332 4.660 0.005 0.000 0.337 142 W C 0.072 176.527 176.519 -0.107 0.000 1.187 142 W CA -1.488 55.806 57.345 -0.084 0.000 1.166 142 W CB 0.846 30.272 29.460 -0.056 0.000 1.437 142 W HN 0.137 nan 8.180 nan 0.000 0.551 143 A N 2.806 125.715 122.820 0.148 0.000 2.466 143 A HA 0.442 4.766 4.320 0.006 0.000 0.238 143 A C -2.152 175.438 177.584 0.010 0.000 1.074 143 A CA -0.646 51.416 52.037 0.042 0.000 0.774 143 A CB -0.835 18.187 19.000 0.036 0.000 1.015 143 A HN 0.172 nan 8.150 nan 0.000 0.498 144 P HA 0.285 nan 4.420 nan 0.000 0.269 144 P C 0.850 177.971 177.300 -0.298 0.000 1.209 144 P CA 1.566 64.477 63.100 -0.315 0.000 0.776 144 P CB 0.524 31.948 31.700 -0.460 0.000 0.876 145 G N 1.514 110.067 108.800 -0.410 0.000 2.160 145 G HA2 -0.266 3.697 3.960 0.006 0.000 0.251 145 G HA3 -0.266 3.697 3.960 0.006 0.000 0.251 145 G C 0.635 175.467 174.900 -0.113 0.000 1.008 145 G CA 0.746 45.761 45.100 -0.142 0.000 0.724 145 G HN 0.695 nan 8.290 nan 0.000 0.514 146 T N -4.501 109.948 114.554 -0.176 0.000 2.964 146 T HA 0.447 4.800 4.350 0.006 0.000 0.250 146 T C 0.621 175.152 174.700 -0.280 0.000 0.982 146 T CA 0.819 62.836 62.100 -0.139 0.000 0.959 146 T CB 0.570 69.395 68.868 -0.072 0.000 1.141 146 T HN 0.466 nan 8.240 nan 0.000 0.494 147 Q N 0.623 120.201 119.800 -0.370 0.000 2.359 147 Q HA 0.469 4.812 4.340 0.006 0.000 0.274 147 Q C -1.420 174.373 176.000 -0.345 0.000 1.074 147 Q CA -0.758 54.733 55.803 -0.519 0.000 0.810 147 Q CB 3.170 31.195 28.738 -1.189 0.000 1.342 147 Q HN 0.214 nan 8.270 nan 0.000 0.427 148 R N 2.150 122.490 120.500 -0.267 0.000 2.265 148 R HA 0.439 4.783 4.340 0.006 0.000 0.314 148 R C -1.313 174.996 176.300 0.015 0.000 1.053 148 R CA -0.396 55.654 56.100 -0.084 0.000 0.931 148 R CB 0.453 30.739 30.300 -0.023 0.000 1.024 148 R HN 0.513 nan 8.270 nan 0.000 0.457 149 L N 5.969 127.290 121.223 0.164 0.000 2.415 149 L HA 0.256 4.599 4.340 0.006 0.000 0.268 149 L C -1.367 175.589 176.870 0.145 0.000 0.984 149 L CA -0.707 54.253 54.840 0.200 0.000 0.853 149 L CB 1.039 43.310 42.059 0.354 0.000 1.215 149 L HN 0.609 nan 8.230 nan 0.000 0.419 150 Y N 4.806 125.006 120.300 -0.167 0.000 2.881 150 Y HA 0.330 4.884 4.550 0.007 0.000 0.335 150 Y C 0.051 175.770 175.900 -0.302 0.000 1.263 150 Y CA 1.049 58.789 58.100 -0.600 0.000 1.572 150 Y CB 0.387 38.553 38.460 -0.491 0.000 1.237 150 Y HN 0.839 nan 8.280 nan 0.000 0.568 151 A N 5.759 128.224 122.820 -0.591 0.000 2.465 151 A HA 0.311 4.635 4.320 0.006 0.000 0.292 151 A C -0.029 177.468 177.584 -0.145 0.000 1.041 151 A CA -0.916 51.016 52.037 -0.174 0.000 0.718 151 A CB 0.883 19.907 19.000 0.040 0.000 1.266 151 A HN 0.792 nan 8.150 nan 0.000 0.403 152 N N 1.176 119.834 118.700 -0.070 0.000 2.188 152 N HA -0.147 4.596 4.740 0.006 0.000 0.184 152 N C 2.027 177.606 175.510 0.115 0.000 1.018 152 N CA 1.915 54.992 53.050 0.045 0.000 0.858 152 N CB -0.134 38.443 38.487 0.150 0.000 0.989 152 N HN 0.836 nan 8.380 nan 0.000 0.426 153 S N -0.868 114.919 115.700 0.146 0.000 2.474 153 S HA -0.007 4.467 4.470 0.006 0.000 0.235 153 S C 2.014 176.816 174.600 0.336 0.000 0.997 153 S CA 1.089 59.456 58.200 0.279 0.000 0.949 153 S CB -0.072 63.314 63.200 0.310 0.000 0.766 153 S HN 0.220 nan 8.310 nan 0.000 0.517 154 S N 1.165 116.991 115.700 0.211 0.000 2.324 154 S HA 0.248 4.721 4.470 0.006 0.000 0.210 154 S C 1.647 176.347 174.600 0.167 0.000 1.027 154 S CA 0.420 58.732 58.200 0.188 0.000 0.945 154 S CB -0.600 62.715 63.200 0.192 0.000 0.908 154 S HN 0.545 nan 8.310 nan 0.000 0.496 155 I N 1.348 122.013 120.570 0.158 0.000 2.454 155 I HA -0.026 4.147 4.170 0.006 0.000 0.254 155 I C 2.142 178.344 176.117 0.142 0.000 1.156 155 I CA 1.240 62.619 61.300 0.132 0.000 1.433 155 I CB -0.617 37.442 38.000 0.099 0.000 1.082 155 I HN 0.496 nan 8.210 nan 0.000 0.432 156 G N 0.937 109.789 108.800 0.086 0.000 2.446 156 G HA2 -0.305 3.659 3.960 0.006 0.000 0.217 156 G HA3 -0.305 3.659 3.960 0.006 0.000 0.217 156 G C 1.536 176.412 174.900 -0.040 0.000 1.168 156 G CA 0.897 45.985 45.100 -0.020 0.000 0.771 156 G HN 0.370 nan 8.290 nan 0.000 0.551 157 L N -0.027 121.226 121.223 0.051 0.000 2.046 157 L HA 0.048 4.392 4.340 0.006 0.000 0.208 157 L C 2.483 179.338 176.870 -0.025 0.000 1.077 157 L CA 1.784 56.605 54.840 -0.031 0.000 0.747 157 L CB -0.795 41.203 42.059 -0.102 0.000 0.896 157 L HN 0.271 nan 8.230 nan 0.000 0.432 158 F N 0.107 120.018 119.950 -0.065 0.000 2.161 158 F HA -0.097 4.435 4.527 0.007 0.000 0.300 158 F C 2.068 177.826 175.800 -0.071 0.000 1.089 158 F CA 1.711 59.674 58.000 -0.061 0.000 1.282 158 F CB -0.852 38.120 39.000 -0.047 0.000 1.010 158 F HN 0.104 nan 8.300 nan 0.000 0.485 159 G N -0.359 108.366 108.800 -0.125 0.000 2.403 159 G HA2 -0.130 3.833 3.960 0.006 0.000 0.216 159 G HA3 -0.130 3.833 3.960 0.006 0.000 0.216 159 G C 1.804 176.592 174.900 -0.187 0.000 1.154 159 G CA 0.624 45.630 45.100 -0.157 0.000 0.784 159 G HN 0.608 nan 8.290 nan 0.000 0.538 160 A N 0.449 123.107 122.820 -0.269 0.000 1.930 160 A HA 0.152 4.476 4.320 0.006 0.000 0.217 160 A C 2.395 179.816 177.584 -0.272 0.000 1.175 160 A CA 1.123 53.007 52.037 -0.256 0.000 0.627 160 A CB -0.297 18.521 19.000 -0.304 0.000 0.815 160 A HN 0.354 nan 8.150 nan 0.000 0.443 161 L N -1.155 119.872 121.223 -0.327 0.000 2.127 161 L HA -0.035 4.309 4.340 0.006 0.000 0.203 161 L C 3.029 179.607 176.870 -0.486 0.000 1.080 161 L CA 0.762 55.394 54.840 -0.346 0.000 0.768 161 L CB -0.598 41.314 42.059 -0.244 0.000 0.924 161 L HN 0.387 nan 8.230 nan 0.000 0.444 162 A N 0.409 122.862 122.820 -0.612 0.000 1.986 162 A HA -0.188 4.136 4.320 0.006 0.000 0.220 162 A C 2.096 179.426 177.584 -0.423 0.000 1.171 162 A CA 2.098 53.739 52.037 -0.660 0.000 0.640 162 A CB -0.832 17.614 19.000 -0.924 0.000 0.811 162 A HN 0.375 nan 8.150 nan 0.000 0.451 163 V N -3.843 115.891 119.914 -0.301 0.000 3.647 163 V HA 0.216 4.339 4.120 0.006 0.000 0.279 163 V C 1.673 177.660 176.094 -0.178 0.000 1.314 163 V CA 1.277 63.451 62.300 -0.210 0.000 1.125 163 V CB -0.296 31.437 31.823 -0.152 0.000 0.907 163 V HN 0.271 nan 8.190 nan 0.000 0.434 164 K N 1.871 122.147 120.400 -0.206 0.000 2.002 164 K HA 0.027 4.350 4.320 0.006 0.000 0.209 164 K C -0.112 176.445 176.600 -0.073 0.000 1.048 164 K CA 2.344 58.553 56.287 -0.130 0.000 0.930 164 K CB -1.458 30.985 32.500 -0.096 0.000 0.714 164 K HN 0.493 nan 8.250 nan 0.000 0.438 165 P HA -0.131 nan 4.420 nan 0.000 0.220 165 P C 0.966 178.243 177.300 -0.039 0.000 1.148 165 P CA 1.369 64.462 63.100 -0.012 0.000 0.803 165 P CB -0.005 31.701 31.700 0.009 0.000 0.782 166 S N -1.198 114.458 115.700 -0.074 0.000 2.402 166 S HA 0.010 4.483 4.470 0.006 0.000 0.229 166 S C 1.945 176.507 174.600 -0.064 0.000 1.021 166 S CA 1.179 59.335 58.200 -0.074 0.000 0.974 166 S CB -1.608 61.530 63.200 -0.103 0.000 0.800 166 S HN 0.293 nan 8.310 nan 0.000 0.484 167 G N 0.700 109.461 108.800 -0.065 0.000 2.184 167 G HA2 -0.239 3.724 3.960 0.006 0.000 0.264 167 G HA3 -0.239 3.724 3.960 0.006 0.000 0.264 167 G C -0.005 174.855 174.900 -0.066 0.000 0.975 167 G CA 0.500 45.566 45.100 -0.057 0.000 0.642 167 G HN 0.593 nan 8.290 nan 0.000 0.536 168 L N 1.653 122.826 121.223 -0.083 0.000 2.418 168 L HA 0.559 4.902 4.340 0.006 0.000 0.265 168 L C 1.496 178.313 176.870 -0.089 0.000 1.143 168 L CA -0.218 54.566 54.840 -0.092 0.000 0.809 168 L CB 1.207 43.195 42.059 -0.118 0.000 1.124 168 L HN 0.387 nan 8.230 nan 0.000 0.456 169 S N 0.549 116.203 115.700 -0.077 0.000 2.584 169 S HA 0.046 4.519 4.470 0.006 0.000 0.270 169 S C 0.870 175.437 174.600 -0.055 0.000 1.346 169 S CA -0.443 57.726 58.200 -0.051 0.000 1.018 169 S CB 0.465 63.642 63.200 -0.038 0.000 0.899 169 S HN 0.554 nan 8.310 nan 0.000 0.542 170 F N 1.220 121.077 119.950 -0.155 0.000 2.065 170 F HA -0.170 4.359 4.527 0.004 0.000 0.298 170 F C 2.519 178.209 175.800 -0.183 0.000 1.112 170 F CA 2.401 60.295 58.000 -0.175 0.000 1.212 170 F CB -0.448 38.448 39.000 -0.173 0.000 0.975 170 F HN 0.949 nan 8.300 nan 0.000 0.476 171 E N -0.504 119.663 120.200 -0.054 0.000 2.038 171 E HA -0.275 4.079 4.350 0.006 0.000 0.195 171 E C 2.284 178.748 176.600 -0.226 0.000 1.000 171 E CA 1.384 57.701 56.400 -0.138 0.000 0.803 171 E CB -0.233 29.461 29.700 -0.010 0.000 0.750 171 E HN 0.420 nan 8.360 nan 0.000 0.448 172 Q N 0.009 119.713 119.800 -0.160 0.000 2.061 172 Q HA -0.183 4.161 4.340 0.006 0.000 0.204 172 Q C 2.128 177.991 176.000 -0.228 0.000 0.984 172 Q CA 1.574 57.284 55.803 -0.155 0.000 0.846 172 Q CB -0.465 28.209 28.738 -0.107 0.000 0.902 172 Q HN 0.398 nan 8.270 nan 0.000 0.421 173 A N 0.488 123.139 122.820 -0.283 0.000 1.883 173 A HA -0.226 4.098 4.320 0.006 0.000 0.217 173 A C 2.127 179.443 177.584 -0.447 0.000 1.186 173 A CA 1.966 53.806 52.037 -0.327 0.000 0.624 173 A CB -0.523 18.272 19.000 -0.341 0.000 0.822 173 A HN 0.382 nan 8.150 nan 0.000 0.444 174 M N -0.721 118.480 119.600 -0.665 0.000 2.086 174 M HA -0.157 4.326 4.480 0.006 0.000 0.261 174 M C 2.129 177.883 176.300 -0.909 0.000 1.067 174 M CA 1.798 56.567 55.300 -0.885 0.000 1.116 174 M CB -0.465 31.448 32.600 -1.145 0.000 1.348 174 M HN 0.403 nan 8.290 nan 0.000 0.407 175 Q N -0.658 118.762 119.800 -0.633 0.000 2.084 175 Q HA -0.148 4.196 4.340 0.006 0.000 0.202 175 Q C 2.121 178.004 176.000 -0.195 0.000 0.978 175 Q CA 2.409 58.019 55.803 -0.322 0.000 0.844 175 Q CB -0.756 27.933 28.738 -0.082 0.000 0.898 175 Q HN 0.800 nan 8.270 nan 0.000 0.426 176 T N -2.574 111.862 114.554 -0.196 0.000 3.014 176 T HA 0.062 4.416 4.350 0.006 0.000 0.263 176 T C 1.683 176.315 174.700 -0.115 0.000 1.078 176 T CA 0.365 62.392 62.100 -0.122 0.000 1.135 176 T CB 0.098 68.902 68.868 -0.106 0.000 0.895 176 T HN 0.176 nan 8.240 nan 0.000 0.480 177 R N -0.062 120.339 120.500 -0.166 0.000 2.279 177 R HA 0.387 4.730 4.340 0.006 0.000 0.195 177 R C 1.624 177.874 176.300 -0.083 0.000 0.905 177 R CA 0.278 56.306 56.100 -0.119 0.000 1.044 177 R CB 0.462 30.677 30.300 -0.140 0.000 1.056 177 R HN 0.291 nan 8.270 nan 0.000 0.535 178 V N -0.635 119.194 119.914 -0.141 0.000 2.950 178 V HA 0.035 4.159 4.120 0.006 0.000 0.231 178 V C 1.514 177.688 176.094 0.132 0.000 1.205 178 V CA 0.547 62.843 62.300 -0.007 0.000 1.239 178 V CB -0.315 31.486 31.823 -0.038 0.000 1.050 178 V HN -0.026 nan 8.190 nan 0.000 0.498 179 F N 1.458 121.344 119.950 -0.106 0.000 2.075 179 F HA -0.147 4.385 4.527 0.009 0.000 0.297 179 F C 2.630 178.357 175.800 -0.121 0.000 1.113 179 F CA 1.550 59.453 58.000 -0.163 0.000 1.218 179 F CB -1.252 37.572 39.000 -0.293 0.000 0.984 179 F HN 0.177 nan 8.300 nan 0.000 0.472 180 Q N -0.204 119.649 119.800 0.088 0.000 2.020 180 Q HA -0.164 4.180 4.340 0.006 0.000 0.202 180 Q C -0.337 175.677 176.000 0.024 0.000 0.982 180 Q CA 2.056 57.871 55.803 0.020 0.000 0.838 180 Q CB -1.461 27.272 28.738 -0.008 0.000 0.899 180 Q HN 0.258 nan 8.270 nan 0.000 0.423 181 P HA -0.145 nan 4.420 nan 0.000 0.218 181 P C 0.609 177.943 177.300 0.057 0.000 1.149 181 P CA 1.177 64.298 63.100 0.035 0.000 0.817 181 P CB 0.061 31.782 31.700 0.036 0.000 0.785 182 L N -1.504 119.778 121.223 0.098 0.000 2.591 182 L HA 0.143 4.486 4.340 0.006 0.000 0.228 182 L C 0.429 177.347 176.870 0.080 0.000 1.133 182 L CA 0.210 55.123 54.840 0.121 0.000 0.880 182 L CB -0.622 41.578 42.059 0.236 0.000 1.033 182 L HN -0.032 nan 8.230 nan 0.000 0.450 183 K N 0.808 121.231 120.400 0.039 0.000 3.117 183 K HA -0.156 4.168 4.320 0.006 0.000 0.269 183 K C -0.272 176.306 176.600 -0.036 0.000 1.098 183 K CA 0.298 56.583 56.287 -0.003 0.000 0.785 183 K CB -1.664 30.840 32.500 0.006 0.000 1.242 183 K HN 0.298 nan 8.250 nan 0.000 0.491 184 L N 1.241 122.420 121.223 -0.072 0.000 2.422 184 L HA 0.140 4.484 4.340 0.006 0.000 0.256 184 L C 1.062 177.672 176.870 -0.434 0.000 1.202 184 L CA -0.463 54.247 54.840 -0.217 0.000 1.119 184 L CB 0.081 41.985 42.059 -0.259 0.000 1.383 184 L HN 0.180 nan 8.230 nan 0.000 0.411 185 N N 0.035 118.516 118.700 -0.365 0.000 2.412 185 N HA -0.027 4.717 4.740 0.006 0.000 0.184 185 N C 0.288 175.183 175.510 -1.024 0.000 1.101 185 N CA 0.593 53.303 53.050 -0.566 0.000 0.881 185 N CB 0.260 38.520 38.487 -0.379 0.000 0.969 185 N HN 0.583 nan 8.380 nan 0.000 0.459 186 H N -1.057 117.648 119.070 -0.609 0.000 2.591 186 H HA 0.335 4.895 4.556 0.006 0.000 0.241 186 H C -0.648 174.090 175.328 -0.983 0.000 1.292 186 H CA -0.162 55.515 56.048 -0.617 0.000 1.022 186 H CB 0.418 30.078 29.762 -0.170 0.000 1.875 186 H HN -0.191 nan 8.280 nan 0.000 0.570 187 T N 0.388 113.999 114.554 -1.570 0.000 2.881 187 T HA 0.378 4.731 4.350 0.006 0.000 0.290 187 T C -1.137 172.569 174.700 -1.657 0.000 1.000 187 T CA -0.671 60.550 62.100 -1.465 0.000 0.978 187 T CB 1.192 69.126 68.868 -1.558 0.000 0.997 187 T HN 0.310 nan 8.240 nan 0.000 0.443 188 W N 2.098 123.076 121.300 -0.537 0.000 3.129 188 W HA 0.532 5.195 4.660 0.005 0.000 0.333 188 W C 0.520 176.920 176.519 -0.197 0.000 1.141 188 W CA -0.860 56.313 57.345 -0.287 0.000 1.224 188 W CB 0.963 30.252 29.460 -0.284 0.000 1.393 188 W HN 0.501 nan 8.180 nan 0.000 0.499 189 I N 1.782 122.466 120.570 0.190 0.000 2.333 189 I HA -0.103 4.070 4.170 0.006 0.000 0.246 189 I C 0.460 176.586 176.117 0.015 0.000 1.106 189 I CA 1.062 62.413 61.300 0.084 0.000 1.411 189 I CB -0.046 38.019 38.000 0.108 0.000 1.082 189 I HN 0.310 nan 8.210 nan 0.000 0.420 190 N N 0.730 119.447 118.700 0.027 0.000 2.399 190 N HA 0.263 5.006 4.740 0.006 0.000 0.280 190 N C -0.938 174.457 175.510 -0.191 0.000 1.008 190 N CA -0.322 52.678 53.050 -0.083 0.000 0.894 190 N CB 2.667 41.109 38.487 -0.075 0.000 1.273 190 N HN -0.229 nan 8.380 nan 0.000 0.486 191 V N 3.965 123.679 119.914 -0.334 0.000 2.479 191 V HA 0.143 4.266 4.120 0.006 0.000 0.281 191 V C -1.788 173.971 176.094 -0.558 0.000 1.031 191 V CA -0.906 61.048 62.300 -0.575 0.000 1.038 191 V CB 0.217 31.625 31.823 -0.692 0.000 0.981 191 V HN 0.492 nan 8.190 nan 0.000 0.478 192 P HA 0.263 nan 4.420 nan 0.000 0.274 192 P C -2.108 174.950 177.300 -0.403 0.000 1.231 192 P CA -1.655 61.098 63.100 -0.579 0.000 0.790 192 P CB 0.236 31.470 31.700 -0.777 0.000 0.951 193 P HA -0.243 nan 4.420 nan 0.000 0.216 193 P C 1.242 178.448 177.300 -0.156 0.000 1.150 193 P CA 1.896 64.895 63.100 -0.168 0.000 0.843 193 P CB -0.389 31.241 31.700 -0.117 0.000 0.787 194 A N 0.077 122.789 122.820 -0.181 0.000 2.032 194 A HA -0.208 4.116 4.320 0.006 0.000 0.221 194 A C 1.791 179.300 177.584 -0.126 0.000 1.165 194 A CA 1.617 53.572 52.037 -0.136 0.000 0.645 194 A CB -0.753 18.166 19.000 -0.136 0.000 0.807 194 A HN 0.186 nan 8.150 nan 0.000 0.453 195 E N -0.719 119.352 120.200 -0.214 0.000 2.498 195 E HA 0.047 4.400 4.350 0.006 0.000 0.203 195 E C 1.135 177.669 176.600 -0.110 0.000 1.013 195 E CA 0.086 56.396 56.400 -0.149 0.000 0.927 195 E CB -0.091 29.476 29.700 -0.222 0.000 1.012 195 E HN 0.750 nan 8.360 nan 0.000 0.482 196 E N 1.855 121.989 120.200 -0.109 0.000 2.118 196 E HA -0.217 4.136 4.350 0.006 0.000 0.195 196 E C 2.025 178.640 176.600 0.026 0.000 0.992 196 E CA 1.435 57.817 56.400 -0.031 0.000 0.804 196 E CB -0.094 29.590 29.700 -0.028 0.000 0.741 196 E HN 0.253 nan 8.360 nan 0.000 0.458 197 K N 0.466 120.877 120.400 0.018 0.000 2.211 197 K HA -0.147 4.176 4.320 0.006 0.000 0.204 197 K C 1.291 177.922 176.600 0.052 0.000 1.047 197 K CA 1.386 57.698 56.287 0.041 0.000 0.935 197 K CB -0.058 32.461 32.500 0.031 0.000 0.728 197 K HN 0.008 nan 8.250 nan 0.000 0.452 198 N N -0.084 118.643 118.700 0.045 0.000 2.422 198 N HA -0.070 4.674 4.740 0.006 0.000 0.181 198 N C -0.436 175.122 175.510 0.080 0.000 1.080 198 N CA 0.176 53.256 53.050 0.050 0.000 0.893 198 N CB -0.055 38.458 38.487 0.044 0.000 0.973 198 N HN 0.190 nan 8.380 nan 0.000 0.456 199 Y N 2.978 123.216 120.300 -0.102 0.000 2.674 199 Y HA 0.306 4.860 4.550 0.006 0.000 0.354 199 Y C 0.358 176.190 175.900 -0.113 0.000 1.089 199 Y CA -1.634 56.369 58.100 -0.163 0.000 1.444 199 Y CB -0.827 37.455 38.460 -0.296 0.000 1.187 199 Y HN -0.035 nan 8.280 nan 0.000 0.523 200 A N 6.022 128.904 122.820 0.103 0.000 2.507 200 A HA 0.090 4.413 4.320 0.006 0.000 0.235 200 A C -0.452 177.162 177.584 0.050 0.000 1.070 200 A CA -0.242 51.831 52.037 0.060 0.000 0.768 200 A CB 0.120 19.089 19.000 -0.052 0.000 1.011 200 A HN 0.871 nan 8.150 nan 0.000 0.502 201 W N 0.449 121.743 121.300 -0.010 0.000 2.313 201 W HA 0.491 5.155 4.660 0.007 0.000 0.328 201 W C 0.881 177.088 176.519 -0.519 0.000 1.197 201 W CA 0.510 57.630 57.345 -0.376 0.000 1.235 201 W CB 1.184 30.283 29.460 -0.601 0.000 1.158 201 W HN 0.936 nan 8.180 nan 0.000 0.578 202 G N 1.130 109.725 108.800 -0.341 0.000 2.451 202 G HA2 0.509 4.472 3.960 0.006 0.000 0.303 202 G HA3 0.509 4.472 3.960 0.006 0.000 0.303 202 G C -2.171 172.342 174.900 -0.646 0.000 1.166 202 G CA -0.473 44.194 45.100 -0.721 0.000 0.884 202 G HN 0.416 nan 8.290 nan 0.000 0.514 203 Y N -0.273 119.942 120.300 -0.142 0.000 2.329 203 Y HA 0.488 5.041 4.550 0.006 0.000 0.328 203 Y C 0.404 176.294 175.900 -0.017 0.000 0.992 203 Y CA -0.770 57.296 58.100 -0.056 0.000 1.151 203 Y CB 2.145 40.574 38.460 -0.052 0.000 1.150 203 Y HN 0.476 nan 8.280 nan 0.000 0.450 204 R N 2.498 123.056 120.500 0.097 0.000 2.360 204 R HA 0.335 4.678 4.340 0.006 0.000 0.318 204 R C -0.459 175.883 176.300 0.070 0.000 0.950 204 R CA -0.376 55.771 56.100 0.078 0.000 0.837 204 R CB 0.586 30.920 30.300 0.056 0.000 1.165 204 R HN 0.870 nan 8.270 nan 0.000 0.458 205 E N 2.682 122.921 120.200 0.065 0.000 2.360 205 E HA -0.264 4.089 4.350 0.006 0.000 0.238 205 E C 0.561 177.187 176.600 0.044 0.000 1.186 205 E CA 0.796 57.223 56.400 0.044 0.000 0.719 205 E CB -1.061 28.657 29.700 0.029 0.000 1.236 205 E HN 1.177 nan 8.360 nan 0.000 0.386 206 G N 0.188 109.032 108.800 0.073 0.000 2.184 206 G HA2 -0.412 3.551 3.960 0.006 0.000 0.264 206 G HA3 -0.412 3.551 3.960 0.006 0.000 0.264 206 G C 0.241 175.220 174.900 0.132 0.000 0.975 206 G CA 0.768 45.912 45.100 0.073 0.000 0.642 206 G HN 0.333 nan 8.290 nan 0.000 0.536 207 K N 0.858 121.321 120.400 0.106 0.000 2.183 207 K HA 0.699 5.023 4.320 0.006 0.000 0.274 207 K C 0.599 177.161 176.600 -0.064 0.000 1.009 207 K CA -0.073 56.228 56.287 0.023 0.000 0.888 207 K CB 0.934 33.421 32.500 -0.021 0.000 1.078 207 K HN 0.513 nan 8.250 nan 0.000 0.459 208 A N 3.651 126.313 122.820 -0.263 0.000 2.451 208 A HA 0.333 4.657 4.320 0.006 0.000 0.266 208 A C -0.325 177.034 177.584 -0.374 0.000 1.119 208 A CA -0.408 51.224 52.037 -0.676 0.000 0.786 208 A CB -0.162 18.223 19.000 -1.025 0.000 1.061 208 A HN 0.566 nan 8.150 nan 0.000 0.503 209 V N 1.318 121.140 119.914 -0.153 0.000 2.760 209 V HA 0.639 4.763 4.120 0.006 0.000 0.309 209 V C -0.666 175.524 176.094 0.160 0.000 1.077 209 V CA -0.792 61.554 62.300 0.077 0.000 0.910 209 V CB 1.074 32.932 31.823 0.057 0.000 1.008 209 V HN 0.931 nan 8.190 nan 0.000 0.424 210 H N 1.469 120.689 119.070 0.250 0.000 2.567 210 H HA 0.668 5.228 4.556 0.006 0.000 0.345 210 H C -0.179 175.241 175.328 0.154 0.000 1.169 210 H CA -0.889 55.215 56.048 0.094 0.000 1.227 210 H CB 2.231 31.890 29.762 -0.173 0.000 1.607 210 H HN 0.795 nan 8.280 nan 0.000 0.534 211 V N 2.448 122.551 119.914 0.316 0.000 2.599 211 V HA -0.037 4.087 4.120 0.006 0.000 0.300 211 V C -0.030 176.183 176.094 0.200 0.000 1.034 211 V CA 0.328 62.771 62.300 0.238 0.000 1.115 211 V CB 0.638 32.605 31.823 0.240 0.000 0.934 211 V HN 0.753 nan 8.190 nan 0.000 0.485 212 S N 7.647 123.449 115.700 0.170 0.000 2.576 212 S HA 0.372 4.845 4.470 0.006 0.000 0.276 212 S C -2.222 172.467 174.600 0.148 0.000 1.339 212 S CA -0.574 57.710 58.200 0.139 0.000 1.039 212 S CB 0.875 64.138 63.200 0.105 0.000 0.902 212 S HN 0.838 nan 8.310 nan 0.000 0.516 213 P HA 0.460 nan 4.420 nan 0.000 0.271 213 P C -0.174 177.175 177.300 0.081 0.000 1.216 213 P CA -0.124 63.020 63.100 0.074 0.000 0.776 213 P CB 0.574 32.298 31.700 0.039 0.000 0.881 214 G N 0.348 109.191 108.800 0.072 0.000 2.623 214 G HA2 0.549 4.512 3.960 0.006 0.000 0.290 214 G HA3 0.549 4.512 3.960 0.006 0.000 0.290 214 G C -1.394 173.510 174.900 0.007 0.000 1.437 214 G CA -0.526 44.617 45.100 0.071 0.000 0.798 214 G HN 0.513 nan 8.290 nan 0.000 0.488 215 A N 0.012 122.825 122.820 -0.012 0.000 2.546 215 A HA 0.501 4.824 4.320 0.006 0.000 0.243 215 A C 1.412 178.950 177.584 -0.077 0.000 1.063 215 A CA 0.676 52.683 52.037 -0.050 0.000 0.757 215 A CB -0.515 18.445 19.000 -0.066 0.000 0.991 215 A HN 1.756 nan 8.150 nan 0.000 0.503 216 L N 0.545 121.689 121.223 -0.133 0.000 3.976 216 L HA -0.336 4.008 4.340 0.006 0.000 0.418 216 L C 1.167 177.809 176.870 -0.380 0.000 1.177 216 L CA 0.653 55.362 54.840 -0.218 0.000 0.968 216 L CB -1.759 40.233 42.059 -0.112 0.000 1.933 216 L HN 1.000 nan 8.230 nan 0.000 0.976 217 D N 0.118 120.238 120.400 -0.465 0.000 2.097 217 D HA -0.150 4.494 4.640 0.006 0.000 0.195 217 D C 1.995 177.819 176.300 -0.792 0.000 0.989 217 D CA 1.433 54.841 54.000 -0.987 0.000 0.827 217 D CB -0.147 40.284 40.800 -0.615 0.000 0.966 217 D HN 0.437 nan 8.370 nan 0.000 0.456 218 A N 0.687 123.228 122.820 -0.465 0.000 1.908 218 A HA -0.219 4.104 4.320 0.006 0.000 0.218 218 A C 2.082 179.421 177.584 -0.408 0.000 1.181 218 A CA 1.943 53.791 52.037 -0.316 0.000 0.627 218 A CB -0.667 18.221 19.000 -0.188 0.000 0.818 218 A HN 0.208 nan 8.150 nan 0.000 0.445 219 E N -0.700 119.078 120.200 -0.704 0.000 2.285 219 E HA 0.197 4.550 4.350 0.006 0.000 0.194 219 E C 1.842 178.288 176.600 -0.257 0.000 0.997 219 E CA 1.077 57.017 56.400 -0.766 0.000 0.845 219 E CB -0.135 29.078 29.700 -0.811 0.000 0.782 219 E HN 0.602 nan 8.360 nan 0.000 0.491 220 A N -0.492 122.180 122.820 -0.247 0.000 2.026 220 A HA 0.133 4.457 4.320 0.006 0.000 0.201 220 A C 0.715 178.365 177.584 0.110 0.000 1.318 220 A CA 0.406 52.424 52.037 -0.032 0.000 0.857 220 A CB 0.095 19.129 19.000 0.055 0.000 0.939 220 A HN 0.354 nan 8.150 nan 0.000 0.476 221 Y N -3.774 116.544 120.300 0.030 0.000 2.998 221 Y HA 0.507 5.061 4.550 0.007 0.000 0.264 221 Y C 0.765 176.687 175.900 0.037 0.000 1.092 221 Y CA -0.402 57.733 58.100 0.058 0.000 1.247 221 Y CB -0.336 38.165 38.460 0.068 0.000 1.283 221 Y HN 0.013 nan 8.280 nan 0.000 0.605 222 G N 0.608 109.353 108.800 -0.091 0.000 3.159 222 G HA2 0.378 4.342 3.960 0.006 0.000 0.232 222 G HA3 0.378 4.342 3.960 0.006 0.000 0.232 222 G C -0.286 174.589 174.900 -0.042 0.000 1.116 222 G CA 0.043 45.088 45.100 -0.092 0.000 0.767 222 G HN 0.113 nan 8.290 nan 0.000 0.547 223 V N 0.590 120.488 119.914 -0.027 0.000 2.607 223 V HA 0.455 4.579 4.120 0.006 0.000 0.289 223 V C -0.253 175.765 176.094 -0.126 0.000 1.053 223 V CA -0.449 61.787 62.300 -0.107 0.000 0.996 223 V CB 1.403 33.095 31.823 -0.219 0.000 0.995 223 V HN 0.126 nan 8.190 nan 0.000 0.476 224 K N 2.111 122.399 120.400 -0.187 0.000 2.316 224 K HA 0.805 5.129 4.320 0.006 0.000 0.251 224 K C -0.576 175.907 176.600 -0.195 0.000 0.934 224 K CA -0.237 55.943 56.287 -0.180 0.000 0.802 224 K CB 2.076 34.399 32.500 -0.294 0.000 1.171 224 K HN 0.709 nan 8.250 nan 0.000 0.426 225 S N -0.064 115.590 115.700 -0.076 0.000 2.625 225 S HA 0.604 5.077 4.470 0.006 0.000 0.271 225 S C -1.290 173.370 174.600 0.101 0.000 1.161 225 S CA -0.746 57.400 58.200 -0.090 0.000 0.820 225 S CB 1.065 64.192 63.200 -0.122 0.000 1.137 225 S HN 0.682 nan 8.310 nan 0.000 0.470 226 T N 0.486 115.081 114.554 0.068 0.000 2.934 226 T HA 0.502 4.855 4.350 0.006 0.000 0.283 226 T C 1.310 176.098 174.700 0.146 0.000 1.005 226 T CA -0.590 61.598 62.100 0.148 0.000 1.041 226 T CB 0.783 69.670 68.868 0.031 0.000 1.042 226 T HN 0.391 nan 8.240 nan 0.000 0.505 227 I N 1.007 121.678 120.570 0.170 0.000 2.335 227 I HA -0.106 4.068 4.170 0.006 0.000 0.251 227 I C 2.308 178.522 176.117 0.162 0.000 1.129 227 I CA 1.421 62.819 61.300 0.163 0.000 1.402 227 I CB -0.790 37.320 38.000 0.183 0.000 1.069 227 I HN 0.842 nan 8.210 nan 0.000 0.424 228 E N -0.143 120.050 120.200 -0.011 0.000 2.028 228 E HA -0.228 4.126 4.350 0.006 0.000 0.191 228 E C 1.814 178.478 176.600 0.107 0.000 0.988 228 E CA 1.510 57.896 56.400 -0.023 0.000 0.799 228 E CB -0.169 29.391 29.700 -0.232 0.000 0.755 228 E HN 0.465 nan 8.360 nan 0.000 0.447 229 D N 0.143 120.577 120.400 0.056 0.000 2.117 229 D HA -0.146 4.497 4.640 0.006 0.000 0.197 229 D C 1.865 178.266 176.300 0.167 0.000 0.987 229 D CA 0.980 55.017 54.000 0.062 0.000 0.829 229 D CB -0.053 40.709 40.800 -0.063 0.000 0.961 229 D HN 0.065 nan 8.370 nan 0.000 0.460 230 M N 0.454 120.167 119.600 0.189 0.000 2.117 230 M HA -0.066 4.418 4.480 0.006 0.000 0.262 230 M C 2.298 178.778 176.300 0.300 0.000 1.065 230 M CA 0.932 56.405 55.300 0.289 0.000 1.114 230 M CB -1.209 31.543 32.600 0.253 0.000 1.361 230 M HN 0.004 nan 8.290 nan 0.000 0.408 231 A N -0.144 122.827 122.820 0.251 0.000 1.892 231 A HA -0.223 4.101 4.320 0.006 0.000 0.218 231 A C 2.401 180.061 177.584 0.126 0.000 1.188 231 A CA 2.029 54.177 52.037 0.185 0.000 0.631 231 A CB -0.788 18.358 19.000 0.244 0.000 0.822 231 A HN 0.464 nan 8.150 nan 0.000 0.447 232 R N -1.550 119.048 120.500 0.163 0.000 2.120 232 R HA -0.169 4.175 4.340 0.006 0.000 0.234 232 R C 2.152 178.561 176.300 0.182 0.000 1.123 232 R CA 1.368 57.545 56.100 0.129 0.000 0.975 232 R CB -0.329 30.050 30.300 0.132 0.000 0.866 232 R HN 0.872 nan 8.270 nan 0.000 0.446 233 W N 0.528 121.851 121.300 0.038 0.000 2.355 233 W HA -0.213 4.449 4.660 0.004 0.000 0.309 233 W C 1.457 177.922 176.519 -0.090 0.000 1.206 233 W CA 1.166 58.528 57.345 0.027 0.000 1.284 233 W CB -0.062 29.459 29.460 0.102 0.000 1.145 233 W HN -0.079 nan 8.180 nan 0.000 0.502 234 V N 1.384 121.239 119.914 -0.099 0.000 2.343 234 V HA -0.352 3.772 4.120 0.006 0.000 0.247 234 V C 2.381 178.143 176.094 -0.552 0.000 1.051 234 V CA 2.291 64.323 62.300 -0.447 0.000 1.036 234 V CB -1.108 30.582 31.823 -0.221 0.000 0.654 234 V HN 0.264 nan 8.190 nan 0.000 0.451 235 Q N -0.051 119.573 119.800 -0.292 0.000 2.061 235 Q HA -0.196 4.148 4.340 0.006 0.000 0.204 235 Q C 2.501 178.321 176.000 -0.300 0.000 0.984 235 Q CA 2.100 57.747 55.803 -0.260 0.000 0.846 235 Q CB -0.313 28.343 28.738 -0.137 0.000 0.902 235 Q HN 0.649 nan 8.270 nan 0.000 0.421 236 S N 1.074 116.614 115.700 -0.266 0.000 2.356 236 S HA -0.119 4.354 4.470 0.006 0.000 0.223 236 S C 1.585 175.936 174.600 -0.414 0.000 1.032 236 S CA 1.144 59.191 58.200 -0.255 0.000 1.005 236 S CB -0.305 62.813 63.200 -0.136 0.000 0.867 236 S HN 0.380 nan 8.310 nan 0.000 0.449 237 N N 1.254 119.539 118.700 -0.693 0.000 2.309 237 N HA 0.063 4.806 4.740 0.006 0.000 0.182 237 N C 1.670 176.678 175.510 -0.836 0.000 1.018 237 N CA 0.639 53.188 53.050 -0.835 0.000 0.876 237 N CB -0.238 37.532 38.487 -1.195 0.000 0.972 237 N HN 0.333 nan 8.380 nan 0.000 0.434 238 L N 0.664 121.362 121.223 -0.875 0.000 2.056 238 L HA -0.061 4.283 4.340 0.006 0.000 0.207 238 L C 0.618 177.303 176.870 -0.310 0.000 1.078 238 L CA 1.122 55.624 54.840 -0.564 0.000 0.749 238 L CB 0.059 41.838 42.059 -0.467 0.000 0.901 238 L HN -0.053 nan 8.230 nan 0.000 0.433 239 K N -0.409 119.824 120.400 -0.278 0.000 2.679 239 K HA 0.233 4.557 4.320 0.006 0.000 0.188 239 K C -2.004 174.501 176.600 -0.158 0.000 1.055 239 K CA -1.400 54.778 56.287 -0.182 0.000 1.006 239 K CB 1.316 33.726 32.500 -0.150 0.000 1.317 239 K HN -0.072 nan 8.250 nan 0.000 0.584 240 P HA -0.085 nan 4.420 nan 0.000 0.219 240 P C 1.069 178.324 177.300 -0.075 0.000 1.150 240 P CA 0.521 63.553 63.100 -0.113 0.000 0.814 240 P CB 0.326 31.969 31.700 -0.095 0.000 0.787 241 L N -0.462 120.719 121.223 -0.071 0.000 2.465 241 L HA -0.055 4.289 4.340 0.006 0.000 0.224 241 L C 1.198 178.039 176.870 -0.048 0.000 1.145 241 L CA 1.577 56.385 54.840 -0.052 0.000 0.834 241 L CB -1.207 40.822 42.059 -0.049 0.000 0.944 241 L HN -0.132 nan 8.230 nan 0.000 0.451 242 D N -0.753 119.612 120.400 -0.058 0.000 2.349 242 D HA 0.095 4.739 4.640 0.006 0.000 0.224 242 D C 0.619 176.896 176.300 -0.039 0.000 1.029 242 D CA 0.411 54.382 54.000 -0.049 0.000 0.879 242 D CB 0.053 40.818 40.800 -0.059 0.000 0.906 242 D HN 0.213 nan 8.370 nan 0.000 0.528 243 I N 1.555 122.103 120.570 -0.037 0.000 2.416 243 I HA 0.013 4.187 4.170 0.006 0.000 0.288 243 I C 1.399 177.508 176.117 -0.013 0.000 1.051 243 I CA -0.372 60.916 61.300 -0.021 0.000 1.375 243 I CB 0.930 38.922 38.000 -0.015 0.000 1.407 243 I HN -0.203 nan 8.210 nan 0.000 0.516 244 N N 3.997 122.692 118.700 -0.008 0.000 2.166 244 N HA -0.115 4.629 4.740 0.006 0.000 0.186 244 N C 0.164 175.672 175.510 -0.004 0.000 1.019 244 N CA 1.039 54.084 53.050 -0.007 0.000 0.856 244 N CB -0.077 38.406 38.487 -0.006 0.000 0.993 244 N HN 0.565 nan 8.380 nan 0.000 0.426 245 E N 0.902 121.102 120.200 0.001 0.000 2.257 245 E HA 0.089 4.443 4.350 0.006 0.000 0.278 245 E C 0.745 177.347 176.600 0.003 0.000 1.049 245 E CA 0.002 56.403 56.400 0.002 0.000 0.876 245 E CB 0.949 30.653 29.700 0.006 0.000 1.035 245 E HN 0.046 nan 8.360 nan 0.000 0.419 246 K N 0.963 121.363 120.400 0.000 0.000 2.001 246 K HA -0.138 4.186 4.320 0.006 0.000 0.208 246 K C 2.013 178.617 176.600 0.006 0.000 1.048 246 K CA 1.857 58.144 56.287 0.000 0.000 0.932 246 K CB -0.365 32.134 32.500 -0.001 0.000 0.715 246 K HN 0.670 nan 8.250 nan 0.000 0.437 247 T N -0.196 114.362 114.554 0.007 0.000 2.867 247 T HA -0.076 4.278 4.350 0.006 0.000 0.268 247 T C 1.810 176.523 174.700 0.023 0.000 1.057 247 T CA 0.774 62.881 62.100 0.013 0.000 1.136 247 T CB -0.325 68.547 68.868 0.006 0.000 0.874 247 T HN 0.017 nan 8.240 nan 0.000 0.466 248 L N 1.522 122.759 121.223 0.023 0.000 2.012 248 L HA -0.043 4.301 4.340 0.006 0.000 0.210 248 L C 2.851 179.744 176.870 0.038 0.000 1.073 248 L CA 2.061 56.926 54.840 0.042 0.000 0.748 248 L CB -1.134 40.952 42.059 0.045 0.000 0.891 248 L HN 0.451 nan 8.230 nan 0.000 0.431 249 Q N -1.251 118.560 119.800 0.019 0.000 2.096 249 Q HA -0.312 4.031 4.340 0.006 0.000 0.204 249 Q C 2.266 178.271 176.000 0.008 0.000 0.982 249 Q CA 2.148 57.953 55.803 0.003 0.000 0.850 249 Q CB -0.143 28.591 28.738 -0.006 0.000 0.901 249 Q HN 0.562 nan 8.270 nan 0.000 0.422 250 Q N -0.206 119.605 119.800 0.018 0.000 2.119 250 Q HA -0.044 4.300 4.340 0.006 0.000 0.201 250 Q C 1.887 177.917 176.000 0.050 0.000 0.972 250 Q CA 1.865 57.684 55.803 0.026 0.000 0.847 250 Q CB -0.818 27.935 28.738 0.026 0.000 0.903 250 Q HN 0.524 nan 8.270 nan 0.000 0.433 251 G N 0.459 109.296 108.800 0.061 0.000 2.476 251 G HA2 -0.279 3.685 3.960 0.006 0.000 0.218 251 G HA3 -0.279 3.685 3.960 0.006 0.000 0.218 251 G C 1.389 176.359 174.900 0.117 0.000 1.164 251 G CA 1.181 46.338 45.100 0.095 0.000 0.768 251 G HN 0.407 nan 8.290 nan 0.000 0.560 252 I N 0.281 120.902 120.570 0.084 0.000 2.127 252 I HA -0.205 3.969 4.170 0.006 0.000 0.241 252 I C 2.999 179.156 176.117 0.068 0.000 1.075 252 I CA 1.278 62.618 61.300 0.065 0.000 1.334 252 I CB -0.198 37.779 38.000 -0.038 0.000 1.040 252 I HN 0.107 nan 8.210 nan 0.000 0.405 253 Q N 0.057 119.878 119.800 0.035 0.000 2.181 253 Q HA -0.164 4.179 4.340 0.006 0.000 0.205 253 Q C 2.391 178.427 176.000 0.061 0.000 0.980 253 Q CA 1.491 57.308 55.803 0.023 0.000 0.862 253 Q CB -0.267 28.472 28.738 0.002 0.000 0.905 253 Q HN 0.552 nan 8.270 nan 0.000 0.429 254 L N -0.436 120.850 121.223 0.105 0.000 2.131 254 L HA -0.059 4.284 4.340 0.006 0.000 0.206 254 L C 2.361 179.385 176.870 0.256 0.000 1.087 254 L CA 0.738 55.676 54.840 0.163 0.000 0.767 254 L CB -0.487 41.673 42.059 0.168 0.000 0.917 254 L HN 0.074 nan 8.230 nan 0.000 0.441 255 A N -0.522 122.451 122.820 0.255 0.000 2.070 255 A HA -0.190 4.134 4.320 0.006 0.000 0.220 255 A C 1.965 179.787 177.584 0.397 0.000 1.159 255 A CA 1.239 53.482 52.037 0.344 0.000 0.656 255 A CB -0.264 18.971 19.000 0.391 0.000 0.800 255 A HN 0.519 nan 8.150 nan 0.000 0.453 256 Q N 0.113 120.063 119.800 0.250 0.000 2.220 256 Q HA 0.201 4.544 4.340 0.006 0.000 0.205 256 Q C -0.234 175.788 176.000 0.037 0.000 0.865 256 Q CA -0.326 55.560 55.803 0.138 0.000 0.960 256 Q CB 0.463 29.205 28.738 0.007 0.000 1.097 256 Q HN 0.468 nan 8.270 nan 0.000 0.493 257 S N 1.212 116.916 115.700 0.007 0.000 2.576 257 S HA 0.225 4.699 4.470 0.006 0.000 0.276 257 S C 0.115 174.498 174.600 -0.361 0.000 1.339 257 S CA -0.254 57.789 58.200 -0.263 0.000 1.039 257 S CB 0.620 63.544 63.200 -0.460 0.000 0.902 257 S HN 0.244 nan 8.310 nan 0.000 0.516 258 R N 1.735 121.999 120.500 -0.394 0.000 2.204 258 R HA 0.225 4.569 4.340 0.006 0.000 0.341 258 R C -0.373 175.736 176.300 -0.318 0.000 1.035 258 R CA -0.112 55.869 56.100 -0.198 0.000 0.887 258 R CB 0.307 30.493 30.300 -0.190 0.000 1.114 258 R HN 0.703 nan 8.270 nan 0.000 0.473 259 Y N 0.591 120.893 120.300 0.002 0.000 2.503 259 Y HA 0.130 4.684 4.550 0.006 0.000 0.277 259 Y C 0.130 175.694 175.900 -0.561 0.000 1.102 259 Y CA 0.217 58.141 58.100 -0.294 0.000 1.261 259 Y CB 0.539 38.827 38.460 -0.287 0.000 1.096 259 Y HN 0.458 nan 8.280 nan 0.000 0.546 260 W N -0.230 121.243 121.300 0.288 0.000 3.167 260 W HA 0.529 5.191 4.660 0.005 0.000 0.324 260 W C -0.944 175.688 176.519 0.189 0.000 1.230 260 W CA -0.997 56.474 57.345 0.209 0.000 1.184 260 W CB 1.118 30.685 29.460 0.178 0.000 1.414 260 W HN -0.471 nan 8.180 nan 0.000 0.551 261 Q N 1.660 121.662 119.800 0.337 0.000 2.330 261 Q HA 0.567 4.911 4.340 0.006 0.000 0.269 261 Q C -1.194 174.823 176.000 0.028 0.000 1.022 261 Q CA -0.371 55.460 55.803 0.047 0.000 0.796 261 Q CB 2.312 31.006 28.738 -0.073 0.000 1.271 261 Q HN 0.456 nan 8.270 nan 0.000 0.450 262 T N 2.760 117.287 114.554 -0.044 0.000 2.840 262 T HA 0.607 4.961 4.350 0.006 0.000 0.287 262 T C 0.539 175.184 174.700 -0.092 0.000 0.991 262 T CA 0.778 62.854 62.100 -0.041 0.000 0.964 262 T CB 0.815 69.683 68.868 0.001 0.000 0.954 262 T HN 0.969 nan 8.240 nan 0.000 0.438 263 G N 5.443 114.191 108.800 -0.086 0.000 2.629 263 G HA2 -0.303 3.661 3.960 0.006 0.000 0.313 263 G HA3 -0.303 3.661 3.960 0.006 0.000 0.313 263 G C 0.454 175.267 174.900 -0.144 0.000 1.217 263 G CA 0.797 45.843 45.100 -0.090 0.000 0.994 263 G HN 0.698 nan 8.290 nan 0.000 0.549 264 D N 0.721 121.046 120.400 -0.124 0.000 2.349 264 D HA 0.184 4.827 4.640 0.006 0.000 0.215 264 D C 1.282 177.468 176.300 -0.189 0.000 1.016 264 D CA 0.475 54.395 54.000 -0.132 0.000 0.870 264 D CB 0.147 40.904 40.800 -0.072 0.000 0.917 264 D HN 0.355 nan 8.370 nan 0.000 0.524 265 M N 0.698 120.181 119.600 -0.195 0.000 2.363 265 M HA 0.279 4.762 4.480 0.006 0.000 0.343 265 M C -1.507 174.657 176.300 -0.226 0.000 1.165 265 M CA -0.522 54.729 55.300 -0.082 0.000 1.046 265 M CB 1.135 33.787 32.600 0.087 0.000 1.648 265 M HN -0.204 nan 8.290 nan 0.000 0.452 266 Y N 2.020 122.430 120.300 0.183 0.000 2.377 266 Y HA 0.387 4.940 4.550 0.006 0.000 0.339 266 Y C -0.136 175.926 175.900 0.270 0.000 1.011 266 Y CA -0.588 57.632 58.100 0.200 0.000 1.093 266 Y CB 1.456 39.997 38.460 0.135 0.000 1.201 266 Y HN 0.584 nan 8.280 nan 0.000 0.455 267 Q N 2.095 122.177 119.800 0.471 0.000 2.296 267 Q HA 0.519 4.863 4.340 0.006 0.000 0.257 267 Q C 0.048 176.352 176.000 0.506 0.000 0.942 267 Q CA -0.206 55.881 55.803 0.473 0.000 0.939 267 Q CB 1.055 30.086 28.738 0.489 0.000 1.198 267 Q HN 0.888 nan 8.270 nan 0.000 0.429 268 G N 2.806 111.875 108.800 0.450 0.000 2.543 268 G HA2 0.443 4.406 3.960 0.006 0.000 0.267 268 G HA3 0.443 4.406 3.960 0.006 0.000 0.267 268 G C -0.830 174.262 174.900 0.320 0.000 1.406 268 G CA -0.861 44.528 45.100 0.481 0.000 1.048 268 G HN 0.629 nan 8.290 nan 0.000 0.548 269 L N 1.265 122.649 121.223 0.269 0.000 2.312 269 L HA 0.413 4.756 4.340 0.006 0.000 0.287 269 L C 1.475 178.394 176.870 0.083 0.000 1.091 269 L CA 0.496 55.357 54.840 0.036 0.000 0.846 269 L CB 0.168 42.225 42.059 -0.004 0.000 1.219 269 L HN 1.044 nan 8.230 nan 0.000 0.439 270 G N 2.227 111.047 108.800 0.034 0.000 4.655 270 G HA2 -0.311 3.652 3.960 0.006 0.000 0.220 270 G HA3 -0.311 3.652 3.960 0.006 0.000 0.220 270 G C 0.067 175.035 174.900 0.113 0.000 1.403 270 G CA -0.106 45.014 45.100 0.033 0.000 0.931 270 G HN 0.537 nan 8.290 nan 0.000 0.654 271 W N 2.427 123.856 121.300 0.215 0.000 2.187 271 W HA 0.516 5.179 4.660 0.005 0.000 0.348 271 W C 0.916 177.582 176.519 0.244 0.000 1.282 271 W CA 0.077 57.541 57.345 0.199 0.000 1.271 271 W CB 0.290 29.834 29.460 0.141 0.000 1.170 271 W HN 0.406 nan 8.180 nan 0.000 0.583 272 E N 1.325 121.880 120.200 0.592 0.000 2.312 272 E HA 0.626 4.980 4.350 0.006 0.000 0.267 272 E C -0.963 175.941 176.600 0.507 0.000 0.894 272 E CA -1.218 55.498 56.400 0.526 0.000 0.773 272 E CB 1.926 31.933 29.700 0.511 0.000 1.241 272 E HN 0.200 nan 8.360 nan 0.000 0.432 273 M N 1.911 121.760 119.600 0.415 0.000 2.433 273 M HA 0.424 4.908 4.480 0.006 0.000 0.290 273 M C -1.670 174.853 176.300 0.371 0.000 1.173 273 M CA -0.278 55.207 55.300 0.308 0.000 0.905 273 M CB 1.855 34.580 32.600 0.208 0.000 1.692 273 M HN 0.294 nan 8.290 nan 0.000 0.462 274 L N 0.989 122.393 121.223 0.302 0.000 2.354 274 L HA 0.562 4.906 4.340 0.006 0.000 0.264 274 L C -0.661 176.380 176.870 0.285 0.000 1.008 274 L CA -0.692 54.329 54.840 0.302 0.000 0.819 274 L CB 1.830 43.978 42.059 0.149 0.000 1.339 274 L HN 0.544 nan 8.230 nan 0.000 0.420 275 D N 1.204 121.765 120.400 0.268 0.000 2.425 275 D HA -0.046 4.598 4.640 0.006 0.000 0.247 275 D C -0.854 175.587 176.300 0.235 0.000 1.147 275 D CA 0.244 54.362 54.000 0.196 0.000 0.879 275 D CB 0.972 41.859 40.800 0.144 0.000 1.179 275 D HN 0.336 nan 8.370 nan 0.000 0.456 276 W N 5.248 126.600 121.300 0.087 0.000 2.365 276 W HA 0.268 4.931 4.660 0.006 0.000 0.316 276 W C -2.328 174.237 176.519 0.077 0.000 1.164 276 W CA -1.742 55.670 57.345 0.111 0.000 1.204 276 W CB 1.203 30.747 29.460 0.141 0.000 1.213 276 W HN 0.245 nan 8.180 nan 0.000 0.539 277 P HA 0.255 nan 4.420 nan 0.000 0.279 277 P C -0.805 176.151 177.300 -0.573 0.000 1.252 277 P CA -0.126 62.153 63.100 -1.368 0.000 0.811 277 P CB 1.878 32.912 31.700 -1.109 0.000 1.035 278 V N -1.687 117.908 119.914 -0.531 0.000 2.769 278 V HA 0.527 4.650 4.120 0.006 0.000 0.312 278 V C -0.067 175.779 176.094 -0.412 0.000 1.061 278 V CA -1.174 60.959 62.300 -0.279 0.000 0.931 278 V CB 1.488 33.213 31.823 -0.163 0.000 1.010 278 V HN 0.464 nan 8.190 nan 0.000 0.433 279 N N 4.286 122.767 118.700 -0.365 0.000 2.431 279 N HA 0.328 5.071 4.740 0.006 0.000 0.265 279 N C -1.656 173.502 175.510 -0.587 0.000 1.184 279 N CA -1.805 50.991 53.050 -0.424 0.000 0.943 279 N CB 1.354 39.675 38.487 -0.278 0.000 1.080 279 N HN 0.487 nan 8.380 nan 0.000 0.477 280 P HA -0.073 nan 4.420 nan 0.000 0.216 280 P C 0.304 177.266 177.300 -0.563 0.000 1.150 280 P CA 1.133 63.611 63.100 -1.037 0.000 0.837 280 P CB 0.328 31.062 31.700 -1.610 0.000 0.786 281 D N -1.349 118.800 120.400 -0.417 0.000 2.263 281 D HA -0.106 4.537 4.640 0.006 0.000 0.208 281 D C 2.074 178.247 176.300 -0.212 0.000 0.971 281 D CA 1.043 54.887 54.000 -0.260 0.000 0.867 281 D CB -0.654 40.026 40.800 -0.201 0.000 0.929 281 D HN 0.078 nan 8.370 nan 0.000 0.492 282 S N -0.522 115.034 115.700 -0.240 0.000 2.406 282 S HA -0.048 4.425 4.470 0.006 0.000 0.228 282 S C 1.855 176.360 174.600 -0.158 0.000 1.020 282 S CA 0.622 58.714 58.200 -0.180 0.000 0.965 282 S CB -0.114 62.979 63.200 -0.179 0.000 0.798 282 S HN 0.368 nan 8.310 nan 0.000 0.488 283 I N -1.075 119.356 120.570 -0.232 0.000 2.585 283 I HA 0.132 4.305 4.170 0.006 0.000 0.254 283 I C 2.059 178.133 176.117 -0.072 0.000 1.129 283 I CA 0.500 61.711 61.300 -0.149 0.000 1.455 283 I CB -0.504 37.299 38.000 -0.328 0.000 1.111 283 I HN 0.165 nan 8.210 nan 0.000 0.433 284 I N 2.103 122.583 120.570 -0.149 0.000 2.133 284 I HA -0.237 3.937 4.170 0.006 0.000 0.238 284 I C 2.387 178.459 176.117 -0.076 0.000 1.074 284 I CA 1.576 62.813 61.300 -0.106 0.000 1.342 284 I CB -0.558 37.359 38.000 -0.138 0.000 1.053 284 I HN 0.268 nan 8.210 nan 0.000 0.404 285 N N 1.020 119.669 118.700 -0.086 0.000 2.244 285 N HA -0.107 4.637 4.740 0.006 0.000 0.183 285 N C 1.898 177.380 175.510 -0.047 0.000 1.016 285 N CA 1.481 54.493 53.050 -0.064 0.000 0.866 285 N CB -0.600 37.845 38.487 -0.069 0.000 0.980 285 N HN 0.444 nan 8.380 nan 0.000 0.430 286 G N 0.786 109.563 108.800 -0.040 0.000 2.485 286 G HA2 -0.252 3.712 3.960 0.006 0.000 0.221 286 G HA3 -0.252 3.712 3.960 0.006 0.000 0.221 286 G C 1.606 176.511 174.900 0.009 0.000 1.115 286 G CA 1.351 46.447 45.100 -0.008 0.000 0.751 286 G HN 0.509 nan 8.290 nan 0.000 0.567 287 S N -0.303 115.401 115.700 0.006 0.000 2.562 287 S HA 0.043 4.517 4.470 0.006 0.000 0.221 287 S C 0.764 175.327 174.600 -0.063 0.000 0.975 287 S CA -0.002 58.190 58.200 -0.014 0.000 0.918 287 S CB 0.036 63.228 63.200 -0.013 0.000 0.772 287 S HN 0.294 nan 8.310 nan 0.000 0.531 288 D N 2.647 123.013 120.400 -0.056 0.000 2.531 288 D HA 0.095 4.738 4.640 0.006 0.000 0.239 288 D C -0.340 175.918 176.300 -0.070 0.000 1.144 288 D CA 0.460 54.425 54.000 -0.059 0.000 0.869 288 D CB 0.268 41.042 40.800 -0.044 0.000 1.160 288 D HN 0.210 nan 8.370 nan 0.000 0.484 294 A N 4.248 127.100 122.820 0.053 0.000 2.328 294 A HA 0.859 5.182 4.320 0.006 0.000 0.318 294 A C 0.025 177.637 177.584 0.046 0.000 1.347 294 A CA 0.138 52.197 52.037 0.036 0.000 0.842 294 A CB 1.113 20.115 19.000 0.003 0.000 1.148 294 A HN 0.923 nan 8.150 nan 0.000 0.499 295 A N 3.641 126.494 122.820 0.056 0.000 2.320 295 A HA 0.708 5.032 4.320 0.006 0.000 0.287 295 A C 0.141 177.656 177.584 -0.115 0.000 1.181 295 A CA -0.443 51.591 52.037 -0.004 0.000 0.831 295 A CB 0.333 19.390 19.000 0.094 0.000 1.102 295 A HN 0.684 nan 8.150 nan 0.000 0.513 296 R N 2.591 122.988 120.500 -0.172 0.000 2.621 296 R HA 0.463 4.807 4.340 0.006 0.000 0.292 296 R C -3.156 173.001 176.300 -0.238 0.000 0.969 296 R CA -2.306 53.697 56.100 -0.161 0.000 0.887 296 R CB 1.541 31.793 30.300 -0.081 0.000 1.180 296 R HN 0.402 nan 8.270 nan 0.000 0.450 297 P HA 0.016 nan 4.420 nan 0.000 0.268 297 P C -0.187 177.048 177.300 -0.109 0.000 1.205 297 P CA -0.253 62.729 63.100 -0.198 0.000 0.771 297 P CB 0.588 32.206 31.700 -0.137 0.000 0.858 298 V N 0.069 119.931 119.914 -0.086 0.000 2.667 298 V HA 0.577 4.701 4.120 0.006 0.000 0.308 298 V C -0.207 175.999 176.094 0.186 0.000 1.048 298 V CA -1.012 61.319 62.300 0.052 0.000 0.928 298 V CB 1.953 33.775 31.823 -0.002 0.000 1.004 298 V HN 0.373 nan 8.190 nan 0.000 0.444 299 K N 2.834 123.386 120.400 0.254 0.000 2.265 299 K HA 0.754 5.077 4.320 0.006 0.000 0.267 299 K C -0.023 176.786 176.600 0.348 0.000 0.994 299 K CA -0.385 56.047 56.287 0.243 0.000 0.860 299 K CB 1.533 34.115 32.500 0.136 0.000 1.099 299 K HN 1.172 nan 8.250 nan 0.000 0.448 300 A N 5.245 128.249 122.820 0.306 0.000 2.440 300 A HA 0.262 4.585 4.320 0.006 0.000 0.251 300 A C -0.002 177.550 177.584 -0.054 0.000 1.089 300 A CA -0.383 51.655 52.037 0.001 0.000 0.779 300 A CB 0.059 19.029 19.000 -0.050 0.000 1.022 300 A HN 0.660 nan 8.150 nan 0.000 0.492 301 I N 3.394 123.861 120.570 -0.171 0.000 2.287 301 I HA 0.205 4.378 4.170 0.006 0.000 0.290 301 I C 0.055 176.084 176.117 -0.147 0.000 1.069 301 I CA 0.329 61.570 61.300 -0.099 0.000 1.237 301 I CB -0.007 37.951 38.000 -0.070 0.000 1.418 301 I HN 0.487 nan 8.210 nan 0.000 0.481 302 T N 7.742 122.243 114.554 -0.089 0.000 2.874 302 T HA 0.461 4.815 4.350 0.006 0.000 0.321 302 T C -1.711 172.957 174.700 -0.054 0.000 1.075 302 T CA -0.926 61.128 62.100 -0.076 0.000 0.966 302 T CB 1.199 70.041 68.868 -0.044 0.000 1.001 302 T HN 0.425 nan 8.240 nan 0.000 0.476 303 P HA 0.499 nan 4.420 nan 0.000 0.281 303 P C -3.002 174.219 177.300 -0.131 0.000 1.264 303 P CA -2.184 60.865 63.100 -0.084 0.000 0.824 303 P CB 0.039 31.703 31.700 -0.060 0.000 1.092 304 P HA 0.002 nan 4.420 nan 0.000 0.264 304 P C -0.229 176.912 177.300 -0.264 0.000 1.179 304 P CA 0.578 63.489 63.100 -0.315 0.000 0.763 304 P CB -0.130 31.248 31.700 -0.536 0.000 0.806 305 T N 5.395 119.788 114.554 -0.268 0.000 2.814 305 T HA 0.242 4.595 4.350 0.006 0.000 0.297 305 T C -2.100 172.462 174.700 -0.231 0.000 0.956 305 T CA -1.074 60.894 62.100 -0.220 0.000 1.123 305 T CB -0.216 68.514 68.868 -0.229 0.000 0.902 305 T HN 0.277 nan 8.240 nan 0.000 0.528 306 P HA 0.199 nan 4.420 nan 0.000 0.270 306 P C -0.453 176.771 177.300 -0.127 0.000 1.223 306 P CA -0.519 62.501 63.100 -0.133 0.000 0.785 306 P CB 0.263 31.908 31.700 -0.091 0.000 0.923 307 A N 2.509 125.269 122.820 -0.099 0.000 2.558 307 A HA 0.031 4.354 4.320 0.006 0.000 0.262 307 A C 0.235 177.766 177.584 -0.088 0.000 1.049 307 A CA 0.202 52.187 52.037 -0.087 0.000 0.804 307 A CB -1.080 17.884 19.000 -0.060 0.000 0.957 307 A HN 0.368 nan 8.150 nan 0.000 0.520 308 V N 5.928 125.781 119.914 -0.102 0.000 2.405 308 V HA 0.068 4.191 4.120 0.006 0.000 0.264 308 V C 1.613 177.669 176.094 -0.063 0.000 1.048 308 V CA -0.046 62.203 62.300 -0.086 0.000 0.966 308 V CB 0.396 32.154 31.823 -0.107 0.000 1.015 308 V HN 1.037 nan 8.190 nan 0.000 0.477 309 R N 3.539 124.010 120.500 -0.049 0.000 2.127 309 R HA -0.088 4.256 4.340 0.006 0.000 0.238 309 R C 1.436 177.722 176.300 -0.023 0.000 1.134 309 R CA 1.415 57.489 56.100 -0.043 0.000 0.975 309 R CB -0.041 30.235 30.300 -0.040 0.000 0.865 309 R HN 0.783 nan 8.270 nan 0.000 0.447 310 A N 0.975 123.807 122.820 0.020 0.000 3.197 310 A HA 0.258 4.581 4.320 0.006 0.000 0.263 310 A C -0.501 177.183 177.584 0.167 0.000 1.524 310 A CA -0.147 51.957 52.037 0.112 0.000 1.176 310 A CB 0.179 19.265 19.000 0.144 0.000 1.096 310 A HN 0.029 nan 8.150 nan 0.000 0.655 311 S N -0.131 115.619 115.700 0.085 0.000 2.607 311 S HA 0.505 4.978 4.470 0.006 0.000 0.303 311 S C -0.743 173.920 174.600 0.105 0.000 1.086 311 S CA -0.599 57.669 58.200 0.113 0.000 0.995 311 S CB 1.112 64.301 63.200 -0.018 0.000 1.084 311 S HN 0.649 nan 8.310 nan 0.000 0.507 312 W N 3.739 125.052 121.300 0.021 0.000 2.357 312 W HA 0.489 5.152 4.660 0.006 0.000 0.317 312 W C -1.745 174.613 176.519 -0.268 0.000 1.101 312 W CA -0.556 56.726 57.345 -0.104 0.000 1.380 312 W CB 0.263 29.785 29.460 0.103 0.000 1.266 312 W HN 0.292 nan 8.180 nan 0.000 0.419 313 V N 7.880 127.338 119.914 -0.760 0.000 2.394 313 V HA 0.326 4.449 4.120 0.006 0.000 0.282 313 V C 0.119 175.712 176.094 -0.834 0.000 1.031 313 V CA -0.253 61.523 62.300 -0.874 0.000 0.881 313 V CB 0.919 31.735 31.823 -1.678 0.000 0.982 313 V HN 0.635 nan 8.190 nan 0.000 0.451 314 H N 2.796 121.719 119.070 -0.245 0.000 2.990 314 H HA 0.924 5.483 4.556 0.006 0.000 0.343 314 H C -1.201 174.387 175.328 0.433 0.000 1.270 314 H CA -1.299 54.756 56.048 0.013 0.000 1.118 314 H CB 2.347 32.181 29.762 0.119 0.000 1.861 314 H HN 0.425 nan 8.280 nan 0.000 0.544 315 K N 0.948 121.469 120.400 0.202 0.000 2.570 315 K HA 0.292 4.615 4.320 0.006 0.000 0.256 315 K C -1.555 175.156 176.600 0.185 0.000 0.939 315 K CA -0.349 56.018 56.287 0.134 0.000 0.833 315 K CB 2.680 35.244 32.500 0.107 0.000 1.318 315 K HN 0.773 nan 8.250 nan 0.000 0.433 316 T N 1.273 115.931 114.554 0.173 0.000 2.928 316 T HA 0.829 5.183 4.350 0.006 0.000 0.284 316 T C -0.629 174.169 174.700 0.163 0.000 1.008 316 T CA -0.032 62.205 62.100 0.229 0.000 1.057 316 T CB 0.964 69.884 68.868 0.087 0.000 1.018 316 T HN 0.667 nan 8.240 nan 0.000 0.493 317 G N 0.720 109.620 108.800 0.166 0.000 2.766 317 G HA2 0.677 4.640 3.960 0.006 0.000 0.297 317 G HA3 0.677 4.640 3.960 0.006 0.000 0.297 317 G C -1.634 173.358 174.900 0.154 0.000 1.431 317 G CA -0.326 44.875 45.100 0.169 0.000 1.042 317 G HN 0.908 nan 8.290 nan 0.000 0.542 318 A N 1.089 123.996 122.820 0.144 0.000 2.475 318 A HA 0.988 5.312 4.320 0.006 0.000 0.301 318 A C 0.112 177.784 177.584 0.145 0.000 1.059 318 A CA -0.058 52.063 52.037 0.140 0.000 0.710 318 A CB 1.890 20.934 19.000 0.074 0.000 1.288 318 A HN 1.745 nan 8.150 nan 0.000 0.408 319 T N -1.799 112.878 114.554 0.204 0.000 2.858 319 T HA 0.617 4.970 4.350 0.006 0.000 0.285 319 T C 1.328 176.137 174.700 0.182 0.000 1.052 319 T CA 0.086 62.291 62.100 0.175 0.000 1.009 319 T CB 1.075 70.097 68.868 0.257 0.000 1.241 319 T HN 1.406 nan 8.240 nan 0.000 0.542 320 G N -0.134 108.754 108.800 0.147 0.000 2.503 320 G HA2 0.070 4.034 3.960 0.006 0.000 0.221 320 G HA3 0.070 4.034 3.960 0.006 0.000 0.221 320 G C 1.159 176.150 174.900 0.152 0.000 1.131 320 G CA 0.712 45.886 45.100 0.123 0.000 0.756 320 G HN 1.198 nan 8.290 nan 0.000 0.572 321 G N -1.501 107.440 108.800 0.234 0.000 3.324 321 G HA2 0.487 4.450 3.960 0.006 0.000 0.251 321 G HA3 0.487 4.450 3.960 0.006 0.000 0.251 321 G C -0.426 174.488 174.900 0.024 0.000 1.072 321 G CA -0.477 44.695 45.100 0.121 0.000 0.787 321 G HN 0.201 nan 8.290 nan 0.000 0.537 322 F N -0.542 119.534 119.950 0.211 0.000 2.599 322 F HA 0.695 5.226 4.527 0.007 0.000 0.311 322 F C 0.264 176.196 175.800 0.221 0.000 1.076 322 F CA -1.001 57.161 58.000 0.270 0.000 0.937 322 F CB 2.572 41.754 39.000 0.302 0.000 1.282 322 F HN 0.014 nan 8.300 nan 0.000 0.460 323 G N 0.967 110.028 108.800 0.434 0.000 2.739 323 G HA2 0.570 4.533 3.960 0.006 0.000 0.291 323 G HA3 0.570 4.533 3.960 0.006 0.000 0.291 323 G C -1.643 173.414 174.900 0.261 0.000 1.478 323 G CA -0.556 44.684 45.100 0.234 0.000 1.062 323 G HN 0.555 nan 8.290 nan 0.000 0.532 324 S N 0.210 116.044 115.700 0.224 0.000 2.600 324 S HA 0.814 5.287 4.470 0.006 0.000 0.300 324 S C -1.675 173.113 174.600 0.314 0.000 1.087 324 S CA -0.599 57.754 58.200 0.256 0.000 0.965 324 S CB 1.958 65.307 63.200 0.248 0.000 1.089 324 S HN 0.647 nan 8.310 nan 0.000 0.496 325 Y N 0.630 121.027 120.300 0.162 0.000 2.482 325 Y HA 0.571 5.125 4.550 0.006 0.000 0.334 325 Y C -1.796 174.241 175.900 0.229 0.000 1.091 325 Y CA -0.764 57.445 58.100 0.182 0.000 1.027 325 Y CB 0.997 39.563 38.460 0.177 0.000 1.306 325 Y HN 0.451 nan 8.280 nan 0.000 0.446 326 V N 4.404 124.142 119.914 -0.294 0.000 2.638 326 V HA 0.975 5.098 4.120 0.006 0.000 0.306 326 V C -0.805 175.022 176.094 -0.445 0.000 1.052 326 V CA -0.373 61.846 62.300 -0.134 0.000 0.885 326 V CB 1.458 33.462 31.823 0.303 0.000 0.999 326 V HN 0.983 nan 8.190 nan 0.000 0.424 327 A N 4.720 127.301 122.820 -0.398 0.000 2.488 327 A HA 1.018 5.341 4.320 0.006 0.000 0.298 327 A C -1.259 176.018 177.584 -0.512 0.000 1.044 327 A CA -0.502 51.138 52.037 -0.661 0.000 0.693 327 A CB 1.710 20.168 19.000 -0.903 0.000 1.272 327 A HN 1.389 nan 8.150 nan 0.000 0.402 328 F N -0.487 119.003 119.950 -0.768 0.000 2.645 328 F HA 0.833 5.364 4.527 0.005 0.000 0.310 328 F C -1.339 174.089 175.800 -0.621 0.000 1.102 328 F CA -1.256 56.371 58.000 -0.622 0.000 0.952 328 F CB 1.353 40.051 39.000 -0.504 0.000 1.326 328 F HN 0.291 nan 8.300 nan 0.000 0.456 329 I N 2.965 123.346 120.570 -0.314 0.000 2.464 329 I HA 0.318 4.492 4.170 0.006 0.000 0.277 329 I C -2.079 173.921 176.117 -0.195 0.000 1.040 329 I CA -1.888 59.185 61.300 -0.379 0.000 1.153 329 I CB 1.727 39.337 38.000 -0.650 0.000 1.274 329 I HN 0.403 nan 8.210 nan 0.000 0.469 330 P HA -0.229 nan 4.420 nan 0.000 0.215 330 P C 1.438 178.675 177.300 -0.106 0.000 1.157 330 P CA 1.222 64.284 63.100 -0.064 0.000 0.874 330 P CB 0.375 32.052 31.700 -0.039 0.000 0.790 331 E N -0.411 119.727 120.200 -0.104 0.000 2.204 331 E HA -0.169 4.184 4.350 0.006 0.000 0.194 331 E C 1.424 177.966 176.600 -0.097 0.000 0.989 331 E CA 1.246 57.600 56.400 -0.076 0.000 0.824 331 E CB -0.412 29.274 29.700 -0.023 0.000 0.756 331 E HN -0.030 nan 8.360 nan 0.000 0.477 332 K N 0.311 120.617 120.400 -0.157 0.000 2.393 332 K HA 0.070 4.394 4.320 0.006 0.000 0.193 332 K C -0.188 176.305 176.600 -0.179 0.000 1.026 332 K CA 0.482 56.670 56.287 -0.164 0.000 1.064 332 K CB 0.335 32.701 32.500 -0.224 0.000 0.833 332 K HN 0.194 nan 8.250 nan 0.000 0.521 333 E N 0.460 120.557 120.200 -0.170 0.000 2.476 333 E HA -0.225 4.128 4.350 0.006 0.000 0.251 333 E C -0.822 175.671 176.600 -0.178 0.000 1.130 333 E CA 0.182 56.477 56.400 -0.175 0.000 0.736 333 E CB -1.265 28.327 29.700 -0.179 0.000 1.298 333 E HN -0.015 nan 8.360 nan 0.000 0.400 334 L N -0.063 121.059 121.223 -0.169 0.000 2.386 334 L HA 0.814 5.157 4.340 0.006 0.000 0.271 334 L C 0.264 177.059 176.870 -0.124 0.000 0.993 334 L CA 0.187 54.947 54.840 -0.134 0.000 0.819 334 L CB 1.960 43.920 42.059 -0.164 0.000 1.294 334 L HN 0.087 nan 8.230 nan 0.000 0.414 335 G N 3.879 112.636 108.800 -0.071 0.000 2.660 335 G HA2 0.673 4.636 3.960 0.006 0.000 0.290 335 G HA3 0.673 4.636 3.960 0.006 0.000 0.290 335 G C -2.165 172.728 174.900 -0.012 0.000 1.432 335 G CA -0.449 44.613 45.100 -0.063 0.000 0.807 335 G HN 0.712 nan 8.290 nan 0.000 0.485 336 I N -0.143 120.423 120.570 -0.008 0.000 2.775 336 I HA 0.613 4.786 4.170 0.006 0.000 0.295 336 I C -1.339 174.830 176.117 0.087 0.000 1.287 336 I CA -0.867 60.471 61.300 0.064 0.000 1.029 336 I CB 2.300 40.356 38.000 0.094 0.000 1.282 336 I HN 0.390 nan 8.210 nan 0.000 0.426 337 V N 7.387 127.391 119.914 0.150 0.000 2.604 337 V HA 0.565 4.688 4.120 0.006 0.000 0.305 337 V C -0.452 175.766 176.094 0.206 0.000 1.043 337 V CA -0.457 61.949 62.300 0.177 0.000 0.888 337 V CB 1.850 33.792 31.823 0.199 0.000 0.995 337 V HN 0.648 nan 8.190 nan 0.000 0.429 338 M N 5.981 125.714 119.600 0.221 0.000 2.151 338 M HA 0.589 5.073 4.480 0.006 0.000 0.290 338 M C -1.406 174.995 176.300 0.167 0.000 0.965 338 M CA -0.121 55.313 55.300 0.223 0.000 0.930 338 M CB 1.920 34.704 32.600 0.306 0.000 1.560 338 M HN 0.386 nan 8.290 nan 0.000 0.438 339 L N 2.886 124.110 121.223 0.001 0.000 2.349 339 L HA 0.966 5.309 4.340 0.006 0.000 0.278 339 L C -0.404 176.338 176.870 -0.214 0.000 0.996 339 L CA -0.711 54.002 54.840 -0.211 0.000 0.825 339 L CB 1.767 43.351 42.059 -0.791 0.000 1.243 339 L HN 0.784 nan 8.230 nan 0.000 0.412 340 A N 2.014 124.952 122.820 0.197 0.000 2.401 340 A HA 0.575 4.898 4.320 0.006 0.000 0.310 340 A C -0.193 177.729 177.584 0.564 0.000 1.075 340 A CA -0.740 51.531 52.037 0.390 0.000 0.746 340 A CB 1.220 20.471 19.000 0.418 0.000 1.277 340 A HN 0.758 nan 8.150 nan 0.000 0.425 341 N N 1.216 120.189 118.700 0.455 0.000 2.455 341 N HA 0.127 4.870 4.740 0.006 0.000 0.258 341 N C -0.429 175.071 175.510 -0.016 0.000 1.158 341 N CA -0.008 53.011 53.050 -0.052 0.000 0.893 341 N CB 0.214 38.638 38.487 -0.105 0.000 1.173 341 N HN 0.571 nan 8.380 nan 0.000 0.503 342 K N 0.220 120.718 120.400 0.163 0.000 2.501 342 K HA 0.213 4.536 4.320 0.006 0.000 0.252 342 K C -1.368 175.417 176.600 0.309 0.000 0.934 342 K CA -0.711 55.694 56.287 0.197 0.000 0.797 342 K CB 1.299 33.913 32.500 0.190 0.000 1.270 342 K HN -0.065 nan 8.250 nan 0.000 0.431 343 N N 4.072 122.906 118.700 0.223 0.000 2.549 343 N HA 0.054 4.798 4.740 0.006 0.000 0.267 343 N C -1.356 174.253 175.510 0.165 0.000 1.182 343 N CA 0.004 53.157 53.050 0.173 0.000 1.019 343 N CB -0.309 38.255 38.487 0.129 0.000 1.380 343 N HN 0.420 nan 8.380 nan 0.000 0.505 344 Y N 1.143 121.486 120.300 0.071 0.000 2.496 344 Y HA 0.756 5.310 4.550 0.006 0.000 0.331 344 Y C -2.424 173.493 175.900 0.030 0.000 1.140 344 Y CA -3.130 54.996 58.100 0.043 0.000 1.166 344 Y CB -0.130 38.352 38.460 0.036 0.000 1.249 344 Y HN 0.229 nan 8.280 nan 0.000 0.479 345 P HA -0.031 nan 4.420 nan 0.000 0.263 345 P C 0.051 177.242 177.300 -0.181 0.000 1.175 345 P CA 0.373 63.442 63.100 -0.051 0.000 0.761 345 P CB 0.701 32.420 31.700 0.033 0.000 0.794 346 N N 4.375 122.970 118.700 -0.176 0.000 2.104 346 N HA -0.133 4.611 4.740 0.006 0.000 0.190 346 N C -0.894 174.511 175.510 -0.174 0.000 1.024 346 N CA 1.859 54.785 53.050 -0.207 0.000 0.853 346 N CB -1.806 36.590 38.487 -0.153 0.000 1.008 346 N HN 0.455 nan 8.380 nan 0.000 0.424 347 P HA -0.022 nan 4.420 nan 0.000 0.218 347 P C 1.067 178.348 177.300 -0.032 0.000 1.149 347 P CA 1.303 64.362 63.100 -0.067 0.000 0.817 347 P CB -0.052 31.622 31.700 -0.043 0.000 0.785 348 A N 0.058 122.887 122.820 0.015 0.000 1.933 348 A HA -0.226 4.098 4.320 0.006 0.000 0.218 348 A C 2.203 179.862 177.584 0.125 0.000 1.175 348 A CA 1.443 53.542 52.037 0.103 0.000 0.628 348 A CB -0.921 18.213 19.000 0.224 0.000 0.814 348 A HN 0.109 nan 8.150 nan 0.000 0.444 349 R N -0.710 119.808 120.500 0.029 0.000 2.061 349 R HA -0.060 4.283 4.340 0.006 0.000 0.230 349 R C 2.055 178.279 176.300 -0.126 0.000 1.140 349 R CA 1.474 57.557 56.100 -0.029 0.000 0.940 349 R CB -0.882 29.247 30.300 -0.286 0.000 0.839 349 R HN 0.339 nan 8.270 nan 0.000 0.429 350 V N 1.973 121.685 119.914 -0.337 0.000 2.324 350 V HA -0.298 3.826 4.120 0.006 0.000 0.250 350 V C 1.980 178.167 176.094 0.155 0.000 1.060 350 V CA 2.303 64.516 62.300 -0.145 0.000 1.042 350 V CB -0.660 31.100 31.823 -0.105 0.000 0.650 350 V HN 0.392 nan 8.190 nan 0.000 0.450 351 D N 0.071 120.527 120.400 0.094 0.000 2.092 351 D HA -0.173 4.470 4.640 0.006 0.000 0.193 351 D C 2.141 178.585 176.300 0.240 0.000 0.994 351 D CA 1.564 55.661 54.000 0.162 0.000 0.828 351 D CB -0.214 40.642 40.800 0.092 0.000 0.963 351 D HN 0.375 nan 8.370 nan 0.000 0.450 352 A N 0.528 123.458 122.820 0.183 0.000 1.892 352 A HA -0.082 4.241 4.320 0.006 0.000 0.218 352 A C 2.393 180.119 177.584 0.236 0.000 1.188 352 A CA 2.464 54.602 52.037 0.168 0.000 0.631 352 A CB -1.259 17.815 19.000 0.123 0.000 0.822 352 A HN 0.379 nan 8.150 nan 0.000 0.447 353 A N -1.051 121.979 122.820 0.351 0.000 1.877 353 A HA -0.185 4.139 4.320 0.006 0.000 0.216 353 A C 2.132 180.048 177.584 0.554 0.000 1.186 353 A CA 1.508 53.837 52.037 0.485 0.000 0.620 353 A CB -0.996 18.476 19.000 0.786 0.000 0.822 353 A HN 0.932 nan 8.150 nan 0.000 0.443 354 W N 0.620 122.186 121.300 0.442 0.000 2.358 354 W HA -0.231 4.432 4.660 0.005 0.000 0.303 354 W C 1.834 178.495 176.519 0.236 0.000 1.208 354 W CA 2.285 59.832 57.345 0.336 0.000 1.274 354 W CB -0.463 29.042 29.460 0.076 0.000 1.138 354 W HN 0.430 nan 8.180 nan 0.000 0.515 355 Q N 0.904 120.793 119.800 0.148 0.000 2.061 355 Q HA -0.177 4.167 4.340 0.006 0.000 0.204 355 Q C 2.219 178.162 176.000 -0.094 0.000 0.984 355 Q CA 2.613 58.407 55.803 -0.016 0.000 0.846 355 Q CB -0.890 27.924 28.738 0.128 0.000 0.902 355 Q HN 0.473 nan 8.270 nan 0.000 0.421 356 I N -0.622 119.950 120.570 0.003 0.000 2.202 356 I HA -0.266 3.907 4.170 0.006 0.000 0.242 356 I C 1.995 178.090 176.117 -0.037 0.000 1.091 356 I CA 0.890 62.182 61.300 -0.014 0.000 1.368 356 I CB -0.197 37.816 38.000 0.022 0.000 1.058 356 I HN 0.202 nan 8.210 nan 0.000 0.410 357 L N 0.069 121.291 121.223 -0.002 0.000 2.072 357 L HA -0.187 4.157 4.340 0.006 0.000 0.205 357 L C 2.310 179.119 176.870 -0.101 0.000 1.079 357 L CA 1.457 56.294 54.840 -0.005 0.000 0.752 357 L CB -0.832 41.285 42.059 0.097 0.000 0.906 357 L HN 0.330 nan 8.230 nan 0.000 0.436 358 N N 0.642 119.139 118.700 -0.338 0.000 2.137 358 N HA -0.204 4.540 4.740 0.006 0.000 0.190 358 N C 1.701 177.090 175.510 -0.201 0.000 1.017 358 N CA 1.668 54.438 53.050 -0.468 0.000 0.859 358 N CB 0.008 37.760 38.487 -1.225 0.000 1.002 358 N HN 0.299 nan 8.380 nan 0.000 0.428 359 A N -0.244 122.478 122.820 -0.163 0.000 2.014 359 A HA 0.062 4.385 4.320 0.006 0.000 0.218 359 A C 1.983 179.552 177.584 -0.026 0.000 1.163 359 A CA 0.764 52.754 52.037 -0.078 0.000 0.652 359 A CB -0.361 18.595 19.000 -0.074 0.000 0.808 359 A HN 0.367 nan 8.150 nan 0.000 0.449 360 L N -0.321 120.901 121.223 -0.002 0.000 2.567 360 L HA 0.055 4.398 4.340 0.006 0.000 0.225 360 L C 1.621 178.585 176.870 0.157 0.000 1.119 360 L CA -0.152 54.742 54.840 0.089 0.000 0.871 360 L CB -0.198 41.937 42.059 0.127 0.000 1.036 360 L HN 0.552 nan 8.230 nan 0.000 0.459 361 Q N 0.000 119.849 119.800 0.082 0.000 2.315 361 Q HA 0.000 4.344 4.340 0.006 0.000 0.214 361 Q CA 0.000 55.858 55.803 0.092 0.000 1.022 361 Q CB 0.000 28.822 28.738 0.139 0.000 1.108 361 Q HN 0.000 nan 8.270 nan 0.000 0.481