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 3nx3_1_A DATA FIRST_RESID 8 DATA SEQUENCE QSHIIPTYKR FDIVLEKGQG VYLFDDKAKK YLDFSSGIGV CALGYNHAKF DATA SEQUENCE NAKIKAQVDK LLHTSNLYYN ENIAAAAKNL AKASALERVF FTNSGTESIE DATA SEQUENCE GAXKTARKYA FNKGVKGGQF IAFKHSFHGR TLGALSLTAN EKYQKPFKPL DATA SEQUENCE ISGVKFAKYN DISSVEKLVN EKTCAIILES VQGEGGINPA NKDFYKALRK DATA SEQUENCE LCDEKDILLI ADEIQCGXGR SGKFFAYEHA QILPDIXTSA KALGCGLSVG DATA SEQUENCE AFVINQKVAS NSLEAGDHGS TYGGNPLVCA GVNAVFEIFK EEKILENVNK DATA SEQUENCE LTPYLEQSLD ELINEFDFCK KRKGLGFXQG LSLDKSVKVA KVIQKCQENA DATA SEQUENCE LLLISCGEND LRFLPPLILQ KEHIDEXSEK LRKALKSF 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 8 Q HA 0.000 nan 4.340 nan 0.000 0.214 8 Q C 0.000 176.050 176.000 0.083 0.000 1.003 8 Q CA 0.000 55.792 55.803 -0.019 0.000 1.022 8 Q CB 0.000 28.685 28.738 -0.089 0.000 1.108 9 S N -0.743 115.141 115.700 0.308 0.000 2.489 9 S HA 0.116 4.589 4.470 0.006 0.000 0.228 9 S C 0.847 175.641 174.600 0.324 0.000 0.995 9 S CA 1.381 59.843 58.200 0.436 0.000 0.934 9 S CB 0.169 63.722 63.200 0.589 0.000 0.771 9 S HN 0.426 nan 8.310 nan 0.000 0.522 10 H N 0.066 119.221 119.070 0.142 0.000 4.960 10 H HA 0.530 5.089 4.556 0.005 0.000 0.292 10 H C -0.959 174.404 175.328 0.059 0.000 1.262 10 H CA -0.857 55.239 56.048 0.080 0.000 0.299 10 H CB -0.039 29.834 29.762 0.186 0.000 1.459 10 H HN 0.154 nan 8.280 nan 0.000 0.506 11 I N 3.222 123.667 120.570 -0.208 0.000 2.441 11 I HA 0.138 4.312 4.170 0.006 0.000 0.287 11 I C -0.128 175.943 176.117 -0.076 0.000 1.049 11 I CA -0.308 60.862 61.300 -0.217 0.000 1.381 11 I CB 0.811 38.654 38.000 -0.263 0.000 1.409 11 I HN 0.282 nan 8.210 nan 0.000 0.523 12 I N 8.293 128.806 120.570 -0.095 0.000 2.371 12 I HA 0.286 4.459 4.170 0.006 0.000 0.290 12 I C -1.719 174.325 176.117 -0.121 0.000 1.028 12 I CA -1.830 59.399 61.300 -0.118 0.000 1.345 12 I CB 0.285 38.199 38.000 -0.143 0.000 1.407 12 I HN 0.354 nan 8.210 nan 0.000 0.501 13 P HA 0.302 nan 4.420 nan 0.000 0.278 13 P C 0.692 177.916 177.300 -0.126 0.000 1.258 13 P CA -0.353 62.698 63.100 -0.081 0.000 0.811 13 P CB 0.998 32.704 31.700 0.011 0.000 1.063 14 T N 0.249 114.787 114.554 -0.026 0.000 2.685 14 T HA -0.225 4.128 4.350 0.006 0.000 0.268 14 T C 1.577 176.261 174.700 -0.028 0.000 1.034 14 T CA 2.234 64.322 62.100 -0.019 0.000 1.149 14 T CB -1.055 67.834 68.868 0.034 0.000 0.860 14 T HN 0.657 nan 8.240 nan 0.000 0.449 15 Y N 0.811 121.083 120.300 -0.047 0.000 2.574 15 Y HA 0.193 4.746 4.550 0.006 0.000 0.294 15 Y C 1.864 177.720 175.900 -0.073 0.000 1.142 15 Y CA 0.464 58.538 58.100 -0.044 0.000 1.314 15 Y CB -0.185 38.256 38.460 -0.032 0.000 0.991 15 Y HN -0.077 nan 8.280 nan 0.000 0.555 16 K N 1.143 121.146 120.400 -0.663 0.000 2.356 16 K HA 0.160 4.484 4.320 0.006 0.000 0.195 16 K C 0.279 176.588 176.600 -0.484 0.000 1.037 16 K CA 0.342 56.266 56.287 -0.605 0.000 1.014 16 K CB 0.162 32.281 32.500 -0.635 0.000 0.815 16 K HN 0.444 nan 8.250 nan 0.000 0.507 17 R N -0.084 120.183 120.500 -0.387 0.000 2.596 17 R HA 0.339 4.682 4.340 0.006 0.000 0.267 17 R C -0.340 175.754 176.300 -0.345 0.000 1.026 17 R CA -0.739 55.102 56.100 -0.432 0.000 1.087 17 R CB 0.451 30.610 30.300 -0.235 0.000 1.132 17 R HN -0.234 nan 8.270 nan 0.000 0.531 18 F N 0.204 120.118 119.950 -0.060 0.000 2.385 18 F HA 0.087 4.618 4.527 0.006 0.000 0.336 18 F C 0.972 176.749 175.800 -0.038 0.000 1.100 18 F CA -1.155 56.815 58.000 -0.051 0.000 1.116 18 F CB 0.574 39.528 39.000 -0.075 0.000 1.166 18 F HN 0.442 nan 8.300 nan 0.000 0.511 19 D N 3.114 123.623 120.400 0.182 0.000 2.885 19 D HA 0.238 4.881 4.640 0.006 0.000 0.234 19 D C -0.620 175.729 176.300 0.082 0.000 1.129 19 D CA 0.458 54.517 54.000 0.099 0.000 0.991 19 D CB -0.751 40.097 40.800 0.081 0.000 1.137 19 D HN 0.325 nan 8.370 nan 0.000 0.459 20 I N 0.701 121.319 120.570 0.079 0.000 2.534 20 I HA 0.207 4.380 4.170 0.006 0.000 0.288 20 I C -0.647 175.488 176.117 0.029 0.000 1.077 20 I CA -1.163 60.159 61.300 0.037 0.000 1.051 20 I CB 2.456 40.426 38.000 -0.050 0.000 1.234 20 I HN -0.282 nan 8.210 nan 0.000 0.425 21 V N 7.040 126.976 119.914 0.037 0.000 2.333 21 V HA 0.363 4.487 4.120 0.006 0.000 0.274 21 V C 0.218 176.334 176.094 0.037 0.000 1.028 21 V CA -0.455 61.865 62.300 0.034 0.000 0.851 21 V CB 1.147 32.994 31.823 0.040 0.000 1.000 21 V HN 0.468 nan 8.190 nan 0.000 0.456 22 L N 3.884 125.117 121.223 0.016 0.000 2.350 22 L HA 0.441 4.784 4.340 0.006 0.000 0.275 22 L C 1.143 178.036 176.870 0.039 0.000 1.099 22 L CA 0.149 54.999 54.840 0.016 0.000 0.808 22 L CB 1.389 43.427 42.059 -0.034 0.000 1.149 22 L HN 0.726 nan 8.230 nan 0.000 0.442 23 E N 2.014 122.255 120.200 0.068 0.000 2.406 23 E HA 0.111 4.464 4.350 0.006 0.000 0.204 23 E C -0.211 176.432 176.600 0.071 0.000 0.820 23 E CA 0.054 56.494 56.400 0.067 0.000 1.136 23 E CB 0.863 30.608 29.700 0.075 0.000 1.129 23 E HN 0.656 nan 8.360 nan 0.000 0.530 24 K N -1.140 119.326 120.400 0.110 0.000 2.571 24 K HA 0.665 4.989 4.320 0.006 0.000 0.289 24 K C -0.787 175.934 176.600 0.202 0.000 1.028 24 K CA -0.951 55.407 56.287 0.118 0.000 0.895 24 K CB 1.752 34.290 32.500 0.065 0.000 1.534 24 K HN 0.050 nan 8.250 nan 0.000 0.421 25 G N -0.079 108.853 108.800 0.221 0.000 2.690 25 G HA2 0.516 4.479 3.960 0.006 0.000 0.293 25 G HA3 0.516 4.479 3.960 0.006 0.000 0.293 25 G C -2.011 173.136 174.900 0.412 0.000 1.399 25 G CA -0.407 44.862 45.100 0.282 0.000 0.890 25 G HN 0.412 nan 8.290 nan 0.000 0.485 26 Q N -0.276 119.825 119.800 0.502 0.000 2.296 26 Q HA 0.551 4.894 4.340 0.006 0.000 0.254 26 Q C 0.513 176.752 176.000 0.398 0.000 0.936 26 Q CA 0.889 56.940 55.803 0.414 0.000 0.834 26 Q CB 1.313 30.279 28.738 0.380 0.000 1.340 26 Q HN 2.097 nan 8.270 nan 0.000 0.428 27 G N 1.646 110.619 108.800 0.289 0.000 2.591 27 G HA2 -0.330 3.634 3.960 0.006 0.000 0.298 27 G HA3 -0.330 3.634 3.960 0.006 0.000 0.298 27 G C 0.591 175.572 174.900 0.134 0.000 1.195 27 G CA 1.032 46.245 45.100 0.188 0.000 0.989 27 G HN 1.466 nan 8.290 nan 0.000 0.551 28 V N -2.062 117.791 119.914 -0.101 0.000 3.633 28 V HA 0.572 4.695 4.120 0.006 0.000 0.283 28 V C 0.594 176.468 176.094 -0.367 0.000 1.305 28 V CA 0.557 62.665 62.300 -0.319 0.000 1.153 28 V CB -0.843 30.542 31.823 -0.729 0.000 0.950 28 V HN 0.613 nan 8.190 nan 0.000 0.432 29 Y N 0.192 120.542 120.300 0.085 0.000 2.387 29 Y HA 0.764 5.317 4.550 0.006 0.000 0.336 29 Y C -0.012 175.816 175.900 -0.120 0.000 1.067 29 Y CA -1.043 57.022 58.100 -0.058 0.000 1.114 29 Y CB 1.684 40.041 38.460 -0.172 0.000 1.208 29 Y HN 0.035 nan 8.280 nan 0.000 0.458 30 L N 3.108 124.264 121.223 -0.110 0.000 2.334 30 L HA 0.574 4.918 4.340 0.006 0.000 0.273 30 L C -1.274 175.471 176.870 -0.208 0.000 1.013 30 L CA -0.696 54.032 54.840 -0.187 0.000 0.816 30 L CB 1.438 43.336 42.059 -0.268 0.000 1.278 30 L HN 0.496 nan 8.230 nan 0.000 0.431 31 F N 0.409 120.408 119.950 0.081 0.000 2.507 31 F HA 0.301 4.832 4.527 0.006 0.000 0.325 31 F C 0.229 176.100 175.800 0.119 0.000 1.116 31 F CA -0.957 57.118 58.000 0.126 0.000 0.930 31 F CB 1.512 40.549 39.000 0.062 0.000 1.146 31 F HN 0.477 nan 8.300 nan 0.000 0.447 32 D N 0.309 120.914 120.400 0.342 0.000 2.478 32 D HA 0.064 4.708 4.640 0.006 0.000 0.269 32 D C 0.711 177.118 176.300 0.179 0.000 1.232 32 D CA -0.471 53.669 54.000 0.233 0.000 1.059 32 D CB 0.362 41.325 40.800 0.273 0.000 1.104 32 D HN 0.539 nan 8.370 nan 0.000 0.566 33 D N -1.187 119.286 120.400 0.121 0.000 2.371 33 D HA -0.142 4.501 4.640 0.006 0.000 0.221 33 D C 0.603 176.950 176.300 0.079 0.000 0.986 33 D CA 0.709 54.761 54.000 0.086 0.000 0.899 33 D CB -0.292 40.545 40.800 0.061 0.000 0.902 33 D HN 0.439 nan 8.370 nan 0.000 0.530 34 K N -0.172 120.285 120.400 0.095 0.000 2.397 34 K HA 0.481 4.804 4.320 0.006 0.000 0.202 34 K C 0.618 177.265 176.600 0.079 0.000 1.022 34 K CA 0.364 56.694 56.287 0.071 0.000 1.141 34 K CB 0.550 33.087 32.500 0.062 0.000 0.857 34 K HN 0.115 nan 8.250 nan 0.000 0.514 35 A N 1.638 124.531 122.820 0.122 0.000 2.861 35 A HA -0.264 4.059 4.320 0.006 0.000 0.261 35 A C 0.304 178.007 177.584 0.198 0.000 1.351 35 A CA 1.216 53.354 52.037 0.170 0.000 0.904 35 A CB -1.865 17.184 19.000 0.081 0.000 1.076 35 A HN 0.431 nan 8.150 nan 0.000 0.729 36 K N 0.426 120.891 120.400 0.108 0.000 2.339 36 K HA 0.324 4.647 4.320 0.006 0.000 0.286 36 K C 0.160 176.630 176.600 -0.215 0.000 1.050 36 K CA -0.159 56.073 56.287 -0.093 0.000 0.956 36 K CB 0.351 32.711 32.500 -0.232 0.000 0.990 36 K HN 0.389 nan 8.250 nan 0.000 0.475 37 K N 4.443 124.629 120.400 -0.357 0.000 2.248 37 K HA 0.140 4.464 4.320 0.006 0.000 0.281 37 K C -1.462 174.838 176.600 -0.499 0.000 1.054 37 K CA -0.438 55.483 56.287 -0.611 0.000 0.903 37 K CB 0.484 32.667 32.500 -0.529 0.000 1.077 37 K HN 0.461 nan 8.250 nan 0.000 0.474 38 Y N 3.157 123.308 120.300 -0.249 0.000 2.393 38 Y HA 0.248 4.801 4.550 0.006 0.000 0.341 38 Y C -0.144 175.800 175.900 0.073 0.000 0.988 38 Y CA -1.298 56.760 58.100 -0.070 0.000 1.078 38 Y CB 1.379 39.781 38.460 -0.096 0.000 1.203 38 Y HN 0.438 nan 8.280 nan 0.000 0.453 39 L N 3.777 125.171 121.223 0.284 0.000 2.433 39 L HA 0.177 4.521 4.340 0.006 0.000 0.275 39 L C -0.342 176.589 176.870 0.102 0.000 1.128 39 L CA 0.011 54.924 54.840 0.121 0.000 0.875 39 L CB -0.044 42.109 42.059 0.156 0.000 1.171 39 L HN 0.607 nan 8.230 nan 0.000 0.463 40 D N 3.994 124.400 120.400 0.010 0.000 2.339 40 D HA 0.101 4.744 4.640 0.006 0.000 0.241 40 D C -0.220 176.135 176.300 0.092 0.000 1.183 40 D CA 0.214 54.253 54.000 0.066 0.000 0.859 40 D CB 0.289 41.158 40.800 0.115 0.000 1.067 40 D HN 0.478 nan 8.370 nan 0.000 0.484 41 F N 2.555 122.487 119.950 -0.031 0.000 2.708 41 F HA 0.191 4.722 4.527 0.006 0.000 0.300 41 F C 1.636 177.432 175.800 -0.007 0.000 1.118 41 F CA -0.161 57.830 58.000 -0.015 0.000 1.307 41 F CB 0.595 39.606 39.000 0.018 0.000 0.986 41 F HN 0.423 nan 8.300 nan 0.000 0.522 42 S N -1.843 113.899 115.700 0.071 0.000 2.589 42 S HA 0.091 4.564 4.470 0.006 0.000 0.235 42 S C 1.117 175.747 174.600 0.051 0.000 1.051 42 S CA 0.767 59.001 58.200 0.055 0.000 0.978 42 S CB -0.017 63.216 63.200 0.056 0.000 0.929 42 S HN 0.083 nan 8.310 nan 0.000 0.523 43 S N 0.697 116.435 115.700 0.063 0.000 3.521 43 S HA -0.142 4.331 4.470 0.006 0.000 0.328 43 S C 0.914 175.584 174.600 0.118 0.000 1.165 43 S CA 1.086 59.329 58.200 0.072 0.000 0.941 43 S CB -2.246 60.949 63.200 -0.009 0.000 0.951 43 S HN 1.899 nan 8.310 nan 0.000 0.539 44 G N 0.621 109.510 108.800 0.147 0.000 2.273 44 G HA2 -0.292 3.672 3.960 0.006 0.000 0.280 44 G HA3 -0.292 3.672 3.960 0.006 0.000 0.280 44 G C 0.312 175.264 174.900 0.086 0.000 1.047 44 G CA 0.061 45.236 45.100 0.125 0.000 0.869 44 G HN 1.636 nan 8.290 nan 0.000 0.502 45 I N -3.072 117.542 120.570 0.074 0.000 6.296 45 I HA -0.210 3.964 4.170 0.006 0.000 0.126 45 I C 1.593 177.748 176.117 0.063 0.000 1.823 45 I CA 0.837 62.175 61.300 0.062 0.000 2.040 45 I CB -1.626 36.407 38.000 0.055 0.000 3.466 45 I HN 1.977 nan 8.210 nan 0.000 0.170 46 G N 0.172 109.006 108.800 0.056 0.000 2.143 46 G HA2 -0.259 3.705 3.960 0.006 0.000 0.248 46 G HA3 -0.259 3.705 3.960 0.006 0.000 0.248 46 G C 0.462 175.387 174.900 0.042 0.000 0.991 46 G CA 0.243 45.374 45.100 0.052 0.000 0.689 46 G HN 0.497 nan 8.290 nan 0.000 0.522 47 V N -0.454 119.481 119.914 0.036 0.000 2.492 47 V HA 0.021 4.145 4.120 0.006 0.000 0.241 47 V C 2.075 178.146 176.094 -0.038 0.000 1.041 47 V CA 1.608 63.921 62.300 0.022 0.000 1.057 47 V CB 0.284 32.136 31.823 0.050 0.000 0.711 47 V HN 0.533 nan 8.190 nan 0.000 0.468 48 C N 2.150 121.408 119.300 -0.071 0.000 2.861 48 C HA 0.538 5.002 4.460 0.006 0.000 0.542 48 C C 2.138 176.982 174.990 -0.244 0.000 1.074 48 C CA -0.330 58.559 59.018 -0.215 0.000 1.232 48 C CB -1.370 26.143 27.740 -0.378 0.000 1.433 48 C HN 0.555 nan 8.230 nan 0.000 0.606 49 A N 1.657 124.378 122.820 -0.165 0.000 1.978 49 A HA -0.105 4.218 4.320 0.006 0.000 0.220 49 A C 1.711 179.204 177.584 -0.152 0.000 1.170 49 A CA 1.456 53.431 52.037 -0.103 0.000 0.636 49 A CB -0.197 18.830 19.000 0.045 0.000 0.810 49 A HN 0.785 nan 8.150 nan 0.000 0.448 50 L N -1.101 119.981 121.223 -0.236 0.000 2.653 50 L HA 0.307 4.650 4.340 0.006 0.000 0.231 50 L C 1.439 178.205 176.870 -0.173 0.000 1.153 50 L CA 0.071 54.780 54.840 -0.218 0.000 0.933 50 L CB -0.791 41.016 42.059 -0.420 0.000 1.175 50 L HN 0.638 nan 8.230 nan 0.000 0.473 51 G N 0.068 108.662 108.800 -0.342 0.000 2.552 51 G HA2 -0.323 3.641 3.960 0.006 0.000 0.265 51 G HA3 -0.323 3.641 3.960 0.006 0.000 0.265 51 G C -0.712 173.734 174.900 -0.757 0.000 1.234 51 G CA -0.217 44.562 45.100 -0.536 0.000 0.944 51 G HN 0.125 nan 8.290 nan 0.000 0.568 52 Y N 0.774 121.134 120.300 0.100 0.000 2.393 52 Y HA 0.586 5.139 4.550 0.005 0.000 0.341 52 Y C 0.970 176.973 175.900 0.172 0.000 0.988 52 Y CA -0.421 57.762 58.100 0.139 0.000 1.078 52 Y CB 1.706 40.251 38.460 0.142 0.000 1.203 52 Y HN 0.620 nan 8.280 nan 0.000 0.453 53 N N 1.431 120.324 118.700 0.322 0.000 2.714 53 N HA -0.269 4.474 4.740 0.006 0.000 0.252 53 N C -0.581 175.064 175.510 0.225 0.000 1.014 53 N CA 0.622 53.824 53.050 0.254 0.000 0.735 53 N CB -1.182 37.431 38.487 0.210 0.000 0.924 53 N HN 0.735 nan 8.380 nan 0.000 0.540 54 H N 0.401 119.573 119.070 0.170 0.000 2.975 54 H HA 0.218 4.777 4.556 0.006 0.000 0.303 54 H C 1.356 176.785 175.328 0.168 0.000 1.023 54 H CA 0.941 57.077 56.048 0.147 0.000 1.473 54 H CB 0.778 30.614 29.762 0.123 0.000 1.498 54 H HN 0.359 nan 8.280 nan 0.000 0.549 55 A N 5.912 128.730 122.820 -0.004 0.000 1.908 55 A HA -0.190 4.134 4.320 0.006 0.000 0.218 55 A C 2.338 180.029 177.584 0.178 0.000 1.181 55 A CA 1.612 53.693 52.037 0.072 0.000 0.627 55 A CB -0.144 18.854 19.000 -0.004 0.000 0.818 55 A HN 0.783 nan 8.150 nan 0.000 0.445 56 K N -1.707 118.877 120.400 0.307 0.000 2.057 56 K HA -0.069 4.254 4.320 0.006 0.000 0.206 56 K C 1.819 178.609 176.600 0.316 0.000 1.050 56 K CA 1.454 57.930 56.287 0.316 0.000 0.935 56 K CB -0.338 32.391 32.500 0.383 0.000 0.715 56 K HN 0.446 nan 8.250 nan 0.000 0.439 57 F N 2.876 122.981 119.950 0.258 0.000 2.075 57 F HA -0.195 4.335 4.527 0.006 0.000 0.297 57 F C 1.719 177.569 175.800 0.084 0.000 1.113 57 F CA 1.515 59.569 58.000 0.091 0.000 1.218 57 F CB -0.352 38.661 39.000 0.021 0.000 0.984 57 F HN -0.001 nan 8.300 nan 0.000 0.472 58 N N 0.662 119.431 118.700 0.116 0.000 2.166 58 N HA -0.153 4.591 4.740 0.006 0.000 0.186 58 N C 1.983 177.461 175.510 -0.053 0.000 1.019 58 N CA 1.508 54.547 53.050 -0.019 0.000 0.856 58 N CB -0.899 37.641 38.487 0.087 0.000 0.993 58 N HN 0.408 nan 8.380 nan 0.000 0.426 59 A N 1.178 124.002 122.820 0.008 0.000 1.883 59 A HA -0.160 4.163 4.320 0.006 0.000 0.217 59 A C 2.097 179.656 177.584 -0.042 0.000 1.186 59 A CA 1.527 53.562 52.037 -0.002 0.000 0.624 59 A CB -0.410 18.610 19.000 0.033 0.000 0.822 59 A HN 0.258 nan 8.150 nan 0.000 0.444 60 K N -0.550 119.814 120.400 -0.061 0.000 2.097 60 K HA 0.001 4.325 4.320 0.006 0.000 0.205 60 K C 1.799 178.307 176.600 -0.154 0.000 1.050 60 K CA 1.339 57.575 56.287 -0.086 0.000 0.938 60 K CB -0.309 32.157 32.500 -0.057 0.000 0.718 60 K HN 0.547 nan 8.250 nan 0.000 0.442 61 I N 1.265 121.673 120.570 -0.269 0.000 2.202 61 I HA -0.286 3.888 4.170 0.006 0.000 0.242 61 I C 2.116 178.149 176.117 -0.141 0.000 1.091 61 I CA 1.352 62.492 61.300 -0.266 0.000 1.368 61 I CB -0.207 37.561 38.000 -0.388 0.000 1.058 61 I HN 0.123 nan 8.210 nan 0.000 0.410 62 K N 0.971 121.307 120.400 -0.107 0.000 2.097 62 K HA -0.140 4.183 4.320 0.006 0.000 0.206 62 K C 2.258 178.830 176.600 -0.048 0.000 1.049 62 K CA 1.473 57.724 56.287 -0.060 0.000 0.933 62 K CB -0.259 32.219 32.500 -0.038 0.000 0.717 62 K HN 0.304 nan 8.250 nan 0.000 0.442 63 A N 1.258 124.049 122.820 -0.048 0.000 1.933 63 A HA -0.245 4.078 4.320 0.006 0.000 0.218 63 A C 2.143 179.704 177.584 -0.038 0.000 1.175 63 A CA 1.663 53.678 52.037 -0.035 0.000 0.628 63 A CB -0.416 18.567 19.000 -0.028 0.000 0.814 63 A HN 0.233 nan 8.150 nan 0.000 0.444 64 Q N -0.275 119.493 119.800 -0.052 0.000 2.172 64 Q HA -0.038 4.305 4.340 0.006 0.000 0.200 64 Q C 1.801 177.777 176.000 -0.041 0.000 0.964 64 Q CA 1.660 57.434 55.803 -0.048 0.000 0.855 64 Q CB -0.561 28.140 28.738 -0.061 0.000 0.918 64 Q HN 0.314 nan 8.270 nan 0.000 0.444 65 V N 1.390 121.277 119.914 -0.044 0.000 2.324 65 V HA -0.257 3.866 4.120 0.006 0.000 0.250 65 V C 1.244 177.324 176.094 -0.024 0.000 1.060 65 V CA 2.216 64.497 62.300 -0.032 0.000 1.042 65 V CB -0.539 31.265 31.823 -0.032 0.000 0.650 65 V HN 0.390 nan 8.190 nan 0.000 0.450 66 D N -1.223 119.163 120.400 -0.024 0.000 2.363 66 D HA -0.019 4.625 4.640 0.006 0.000 0.226 66 D C 1.823 178.111 176.300 -0.020 0.000 1.020 66 D CA 0.660 54.649 54.000 -0.019 0.000 0.892 66 D CB 0.297 41.087 40.800 -0.017 0.000 0.900 66 D HN 0.484 nan 8.370 nan 0.000 0.531 67 K N -0.740 119.646 120.400 -0.023 0.000 2.324 67 K HA 0.223 4.547 4.320 0.006 0.000 0.222 67 K C -0.441 176.144 176.600 -0.025 0.000 1.107 67 K CA -0.093 56.179 56.287 -0.024 0.000 0.873 67 K CB 0.916 33.401 32.500 -0.026 0.000 1.270 67 K HN -0.072 nan 8.250 nan 0.000 0.456 68 L N 1.065 122.273 121.223 -0.025 0.000 2.611 68 L HA 0.264 4.608 4.340 0.006 0.000 0.260 68 L C -0.409 176.454 176.870 -0.011 0.000 0.924 68 L CA -0.236 54.591 54.840 -0.022 0.000 0.901 68 L CB 1.945 43.982 42.059 -0.035 0.000 1.369 68 L HN 0.184 nan 8.230 nan 0.000 0.415 69 L N 1.904 123.135 121.223 0.013 0.000 2.253 69 L HA 0.276 4.619 4.340 0.006 0.000 0.205 69 L C -0.128 176.794 176.870 0.087 0.000 1.078 69 L CA 0.195 55.056 54.840 0.035 0.000 0.805 69 L CB 0.018 42.100 42.059 0.039 0.000 0.963 69 L HN 0.744 nan 8.230 nan 0.000 0.459 70 H N -1.242 117.808 119.070 -0.033 0.000 3.029 70 H HA 0.223 4.782 4.556 0.005 0.000 0.358 70 H C 0.054 175.365 175.328 -0.028 0.000 1.129 70 H CA -0.004 56.028 56.048 -0.026 0.000 1.230 70 H CB 1.536 31.287 29.762 -0.018 0.000 1.827 70 H HN -0.010 nan 8.280 nan 0.000 0.530 71 T N 0.956 115.149 114.554 -0.602 0.000 2.964 71 T HA 0.282 4.635 4.350 0.006 0.000 0.250 71 T C 0.405 174.872 174.700 -0.388 0.000 0.982 71 T CA 0.397 62.264 62.100 -0.389 0.000 0.959 71 T CB -0.415 68.347 68.868 -0.176 0.000 1.141 71 T HN 1.433 nan 8.240 nan 0.000 0.494 72 S N 1.292 116.570 115.700 -0.703 0.000 3.425 72 S HA -0.172 4.301 4.470 0.006 0.000 0.815 72 S C 0.088 174.613 174.600 -0.124 0.000 1.102 72 S CA 0.182 58.235 58.200 -0.244 0.000 1.114 72 S CB -1.577 61.628 63.200 0.008 0.000 0.716 72 S HN 0.297 nan 8.310 nan 0.000 0.321 73 N N 0.683 119.317 118.700 -0.110 0.000 2.573 73 N HA 0.155 4.899 4.740 0.006 0.000 0.187 73 N C 1.363 176.755 175.510 -0.197 0.000 1.107 73 N CA 1.303 54.268 53.050 -0.142 0.000 0.918 73 N CB -0.598 37.811 38.487 -0.131 0.000 0.966 73 N HN 0.580 nan 8.380 nan 0.000 0.448 74 L N -1.106 119.987 121.223 -0.216 0.000 2.478 74 L HA 0.023 4.367 4.340 0.006 0.000 0.223 74 L C -0.269 176.185 176.870 -0.694 0.000 1.140 74 L CA 0.470 55.046 54.840 -0.441 0.000 0.842 74 L CB -0.163 41.586 42.059 -0.516 0.000 0.953 74 L HN 0.094 nan 8.230 nan 0.000 0.452 75 Y N -3.072 117.091 120.300 -0.227 0.000 2.570 75 Y HA 0.448 5.001 4.550 0.005 0.000 0.345 75 Y C -0.376 175.360 175.900 -0.273 0.000 1.014 75 Y CA -1.306 56.673 58.100 -0.203 0.000 1.063 75 Y CB 0.980 39.378 38.460 -0.103 0.000 1.272 75 Y HN -0.276 nan 8.280 nan 0.000 0.477 76 Y N 1.049 121.388 120.300 0.066 0.000 2.307 76 Y HA 0.334 4.888 4.550 0.007 0.000 0.324 76 Y C 0.076 175.978 175.900 0.004 0.000 1.238 76 Y CA -0.319 57.779 58.100 -0.004 0.000 1.280 76 Y CB 1.152 39.595 38.460 -0.028 0.000 1.248 76 Y HN 0.584 nan 8.280 nan 0.000 0.508 77 N N 0.401 119.197 118.700 0.159 0.000 2.336 77 N HA 0.179 4.923 4.740 0.006 0.000 0.290 77 N C 0.087 175.634 175.510 0.061 0.000 1.058 77 N CA -0.383 52.710 53.050 0.071 0.000 0.865 77 N CB 1.294 39.788 38.487 0.012 0.000 1.581 77 N HN 0.501 nan 8.380 nan 0.000 0.480 78 E N 1.335 121.554 120.200 0.031 0.000 2.153 78 E HA -0.158 4.195 4.350 0.006 0.000 0.194 78 E C 0.612 177.219 176.600 0.012 0.000 0.988 78 E CA 0.972 57.382 56.400 0.016 0.000 0.811 78 E CB -0.032 29.667 29.700 -0.001 0.000 0.746 78 E HN 0.592 nan 8.360 nan 0.000 0.466 79 N N 0.913 119.613 118.700 -0.001 0.000 2.104 79 N HA -0.122 4.621 4.740 0.006 0.000 0.190 79 N C 2.116 177.618 175.510 -0.013 0.000 1.024 79 N CA 0.890 53.931 53.050 -0.014 0.000 0.853 79 N CB -0.233 38.232 38.487 -0.037 0.000 1.008 79 N HN 0.255 nan 8.380 nan 0.000 0.424 80 I N 1.186 121.754 120.570 -0.002 0.000 2.202 80 I HA -0.189 3.985 4.170 0.006 0.000 0.242 80 I C 2.450 178.642 176.117 0.126 0.000 1.091 80 I CA 0.837 62.153 61.300 0.027 0.000 1.368 80 I CB -0.370 37.655 38.000 0.041 0.000 1.058 80 I HN 0.030 nan 8.210 nan 0.000 0.410 81 A N 0.966 123.844 122.820 0.097 0.000 1.908 81 A HA -0.204 4.120 4.320 0.006 0.000 0.218 81 A C 2.543 180.161 177.584 0.057 0.000 1.181 81 A CA 2.081 54.168 52.037 0.083 0.000 0.627 81 A CB -0.869 18.162 19.000 0.051 0.000 0.818 81 A HN 0.443 nan 8.150 nan 0.000 0.445 82 A N -0.390 122.452 122.820 0.037 0.000 1.930 82 A HA 0.215 4.539 4.320 0.006 0.000 0.217 82 A C 2.480 180.080 177.584 0.027 0.000 1.175 82 A CA 1.943 53.989 52.037 0.014 0.000 0.627 82 A CB -0.908 18.096 19.000 0.006 0.000 0.815 82 A HN 1.032 nan 8.150 nan 0.000 0.443 83 A N -0.089 122.779 122.820 0.081 0.000 1.898 83 A HA 0.205 4.528 4.320 0.006 0.000 0.216 83 A C 2.495 180.257 177.584 0.296 0.000 1.181 83 A CA 1.918 54.054 52.037 0.165 0.000 0.620 83 A CB -0.980 18.058 19.000 0.063 0.000 0.819 83 A HN 1.005 nan 8.150 nan 0.000 0.442 84 A N -0.101 122.920 122.820 0.334 0.000 1.902 84 A HA -0.186 4.137 4.320 0.006 0.000 0.217 84 A C 2.139 179.703 177.584 -0.033 0.000 1.181 84 A CA 2.047 54.158 52.037 0.123 0.000 0.623 84 A CB -0.480 18.555 19.000 0.058 0.000 0.818 84 A HN 0.559 nan 8.150 nan 0.000 0.443 85 K N -0.441 119.936 120.400 -0.038 0.000 2.026 85 K HA -0.205 4.118 4.320 0.006 0.000 0.208 85 K C 1.839 178.322 176.600 -0.196 0.000 1.048 85 K CA 1.588 57.816 56.287 -0.098 0.000 0.929 85 K CB -0.237 32.218 32.500 -0.074 0.000 0.713 85 K HN 0.423 nan 8.250 nan 0.000 0.439 86 N N 1.075 119.611 118.700 -0.273 0.000 2.069 86 N HA -0.191 4.552 4.740 0.006 0.000 0.191 86 N C 1.754 176.777 175.510 -0.811 0.000 1.031 86 N CA 1.128 53.791 53.050 -0.645 0.000 0.852 86 N CB -0.301 37.683 38.487 -0.839 0.000 1.018 86 N HN 0.176 nan 8.380 nan 0.000 0.423 87 L N 0.987 121.964 121.223 -0.411 0.000 2.109 87 L HA 0.104 4.447 4.340 0.006 0.000 0.207 87 L C 2.092 178.888 176.870 -0.124 0.000 1.086 87 L CA 1.236 55.994 54.840 -0.137 0.000 0.760 87 L CB -0.824 41.308 42.059 0.121 0.000 0.910 87 L HN 0.088 nan 8.230 nan 0.000 0.437 88 A N -0.359 122.370 122.820 -0.152 0.000 1.902 88 A HA -0.275 4.049 4.320 0.006 0.000 0.217 88 A C 2.457 179.976 177.584 -0.108 0.000 1.181 88 A CA 2.049 54.014 52.037 -0.120 0.000 0.623 88 A CB -0.604 18.326 19.000 -0.117 0.000 0.818 88 A HN 0.495 nan 8.150 nan 0.000 0.443 89 K N -0.431 119.872 120.400 -0.162 0.000 2.025 89 K HA -0.047 4.277 4.320 0.006 0.000 0.207 89 K C 2.130 178.655 176.600 -0.124 0.000 1.049 89 K CA 1.227 57.430 56.287 -0.141 0.000 0.933 89 K CB -0.327 32.065 32.500 -0.180 0.000 0.714 89 K HN 0.347 nan 8.250 nan 0.000 0.438 90 A N 0.733 123.414 122.820 -0.231 0.000 1.930 90 A HA -0.123 4.200 4.320 0.006 0.000 0.217 90 A C 2.058 179.743 177.584 0.169 0.000 1.175 90 A CA 1.969 53.879 52.037 -0.212 0.000 0.627 90 A CB -0.559 18.066 19.000 -0.625 0.000 0.815 90 A HN 0.548 nan 8.150 nan 0.000 0.443 91 S N -1.807 113.992 115.700 0.166 0.000 2.470 91 S HA 0.372 4.845 4.470 0.006 0.000 0.225 91 S C 1.273 175.967 174.600 0.156 0.000 1.006 91 S CA 1.192 59.477 58.200 0.142 0.000 0.934 91 S CB -0.184 62.957 63.200 -0.099 0.000 0.778 91 S HN 2.018 nan 8.310 nan 0.000 0.517 92 A N 0.187 123.053 122.820 0.077 0.000 2.899 92 A HA -0.116 4.208 4.320 0.006 0.000 0.257 92 A C 0.369 177.959 177.584 0.010 0.000 1.335 92 A CA 1.174 53.240 52.037 0.049 0.000 0.924 92 A CB -2.494 16.560 19.000 0.089 0.000 1.105 92 A HN 0.573 nan 8.150 nan 0.000 0.765 93 L N -2.371 118.842 121.223 -0.017 0.000 2.492 93 L HA 0.593 4.936 4.340 0.006 0.000 0.263 93 L C 1.599 178.438 176.870 -0.051 0.000 1.062 93 L CA 0.239 55.052 54.840 -0.045 0.000 0.817 93 L CB 0.790 42.809 42.059 -0.066 0.000 1.441 93 L HN 0.501 nan 8.230 nan 0.000 0.493 94 E N -0.242 119.928 120.200 -0.050 0.000 2.207 94 E HA 0.097 4.450 4.350 0.006 0.000 0.197 94 E C 0.056 176.610 176.600 -0.077 0.000 0.914 94 E CA 0.428 56.797 56.400 -0.051 0.000 0.914 94 E CB 0.616 30.298 29.700 -0.031 0.000 0.893 94 E HN 0.234 nan 8.360 nan 0.000 0.479 95 R N 0.878 121.335 120.500 -0.071 0.000 2.393 95 R HA 0.436 4.779 4.340 0.006 0.000 0.315 95 R C -1.161 175.011 176.300 -0.213 0.000 0.952 95 R CA -0.813 55.199 56.100 -0.146 0.000 0.842 95 R CB 1.846 32.095 30.300 -0.085 0.000 1.163 95 R HN 0.037 nan 8.270 nan 0.000 0.450 96 V N 4.470 124.146 119.914 -0.397 0.000 2.481 96 V HA 0.491 4.615 4.120 0.006 0.000 0.286 96 V C -0.410 175.219 176.094 -0.775 0.000 1.042 96 V CA -0.432 61.559 62.300 -0.514 0.000 0.928 96 V CB 1.168 32.630 31.823 -0.602 0.000 0.986 96 V HN 0.509 nan 8.190 nan 0.000 0.462 97 F N 4.005 123.469 119.950 -0.810 0.000 2.500 97 F HA 0.553 5.083 4.527 0.005 0.000 0.349 97 F C -0.249 175.299 175.800 -0.419 0.000 1.127 97 F CA -0.480 57.086 58.000 -0.722 0.000 0.998 97 F CB 1.155 39.051 39.000 -1.840 0.000 1.237 97 F HN 0.287 nan 8.300 nan 0.000 0.439 98 F N 1.506 121.631 119.950 0.292 0.000 2.418 98 F HA 0.509 5.039 4.527 0.005 0.000 0.341 98 F C 0.938 176.943 175.800 0.342 0.000 1.120 98 F CA -0.398 57.739 58.000 0.228 0.000 1.232 98 F CB 1.200 40.274 39.000 0.124 0.000 1.175 98 F HN 0.453 nan 8.300 nan 0.000 0.569 99 T N -1.833 113.011 114.554 0.484 0.000 2.693 99 T HA 0.358 4.712 4.350 0.006 0.000 0.278 99 T C 0.287 175.143 174.700 0.259 0.000 0.994 99 T CA -0.943 61.380 62.100 0.372 0.000 1.033 99 T CB 1.366 70.460 68.868 0.377 0.000 1.342 99 T HN 0.425 nan 8.240 nan 0.000 0.538 100 N N 0.521 119.337 118.700 0.193 0.000 2.280 100 N HA 0.218 4.961 4.740 0.006 0.000 0.192 100 N C 0.228 175.817 175.510 0.133 0.000 1.109 100 N CA 0.302 53.436 53.050 0.141 0.000 0.855 100 N CB 0.427 38.978 38.487 0.106 0.000 0.974 100 N HN 0.857 nan 8.380 nan 0.000 0.482 101 S N -2.841 112.950 115.700 0.152 0.000 2.615 101 S HA 0.428 4.901 4.470 0.006 0.000 0.268 101 S C 0.881 175.565 174.600 0.140 0.000 1.146 101 S CA -0.384 57.894 58.200 0.130 0.000 0.818 101 S CB 0.823 64.083 63.200 0.101 0.000 1.111 101 S HN -0.037 nan 8.310 nan 0.000 0.465 102 G N 0.689 109.563 108.800 0.124 0.000 2.421 102 G HA2 -0.115 3.848 3.960 0.006 0.000 0.216 102 G HA3 -0.115 3.848 3.960 0.006 0.000 0.216 102 G C 1.291 176.241 174.900 0.084 0.000 1.171 102 G CA 1.614 46.785 45.100 0.119 0.000 0.775 102 G HN 0.961 nan 8.290 nan 0.000 0.543 103 T N 0.105 114.693 114.554 0.057 0.000 2.833 103 T HA -0.074 4.280 4.350 0.006 0.000 0.269 103 T C 2.217 176.922 174.700 0.009 0.000 1.054 103 T CA 1.854 63.959 62.100 0.008 0.000 1.135 103 T CB -0.225 68.637 68.868 -0.010 0.000 0.869 103 T HN 0.498 nan 8.240 nan 0.000 0.466 104 E N 0.580 120.814 120.200 0.057 0.000 2.106 104 E HA -0.085 4.269 4.350 0.006 0.000 0.192 104 E C 2.519 179.173 176.600 0.089 0.000 0.984 104 E CA 1.340 57.785 56.400 0.075 0.000 0.806 104 E CB -0.073 29.707 29.700 0.134 0.000 0.750 104 E HN 0.663 nan 8.360 nan 0.000 0.458 105 S N 0.839 116.623 115.700 0.140 0.000 2.383 105 S HA -0.110 4.363 4.470 0.006 0.000 0.227 105 S C 2.033 176.626 174.600 -0.011 0.000 1.026 105 S CA 0.500 58.816 58.200 0.194 0.000 0.981 105 S CB -0.178 63.176 63.200 0.256 0.000 0.818 105 S HN 0.090 nan 8.310 nan 0.000 0.472 106 I N 2.571 123.118 120.570 -0.039 0.000 2.226 106 I HA -0.103 4.071 4.170 0.006 0.000 0.245 106 I C 2.751 178.727 176.117 -0.235 0.000 1.100 106 I CA 1.361 62.581 61.300 -0.134 0.000 1.374 106 I CB -1.325 36.603 38.000 -0.118 0.000 1.057 106 I HN 0.425 nan 8.210 nan 0.000 0.413 107 E N 0.725 120.806 120.200 -0.199 0.000 2.077 107 E HA -0.165 4.189 4.350 0.006 0.000 0.193 107 E C 2.268 178.658 176.600 -0.350 0.000 0.989 107 E CA 1.419 57.682 56.400 -0.229 0.000 0.800 107 E CB -0.452 29.165 29.700 -0.138 0.000 0.746 107 E HN 0.538 nan 8.360 nan 0.000 0.452 108 G N 1.812 110.313 108.800 -0.498 0.000 2.418 108 G HA2 -0.120 3.843 3.960 0.006 0.000 0.217 108 G HA3 -0.120 3.843 3.960 0.006 0.000 0.217 108 G C 0.998 175.117 174.900 -1.302 0.000 1.158 108 G CA 0.968 45.402 45.100 -1.109 0.000 0.771 108 G HN 0.412 nan 8.290 nan 0.000 0.545 112 T N 1.693 116.098 114.554 -0.248 0.000 2.684 112 T HA -0.161 4.192 4.350 0.006 0.000 0.267 112 T C 1.870 176.531 174.700 -0.065 0.000 1.036 112 T CA 1.858 63.845 62.100 -0.188 0.000 1.148 112 T CB -0.279 68.426 68.868 -0.272 0.000 0.863 112 T HN 0.387 nan 8.240 nan 0.000 0.436 113 A N 1.611 124.397 122.820 -0.058 0.000 1.930 113 A HA -0.069 4.255 4.320 0.006 0.000 0.217 113 A C 2.406 179.980 177.584 -0.017 0.000 1.175 113 A CA 1.002 53.011 52.037 -0.047 0.000 0.627 113 A CB -0.379 18.584 19.000 -0.061 0.000 0.815 113 A HN 0.236 nan 8.150 nan 0.000 0.443 114 R N -0.323 120.180 120.500 0.005 0.000 2.096 114 R HA -0.119 4.224 4.340 0.006 0.000 0.235 114 R C 2.216 178.547 176.300 0.053 0.000 1.127 114 R CA 1.712 57.815 56.100 0.005 0.000 0.968 114 R CB -0.350 29.975 30.300 0.041 0.000 0.861 114 R HN 0.642 nan 8.270 nan 0.000 0.440 115 K N -0.343 120.081 120.400 0.040 0.000 2.103 115 K HA -0.163 4.161 4.320 0.006 0.000 0.204 115 K C 2.046 178.732 176.600 0.142 0.000 1.052 115 K CA 0.945 57.273 56.287 0.069 0.000 0.945 115 K CB -0.205 32.295 32.500 0.001 0.000 0.722 115 K HN 0.049 nan 8.250 nan 0.000 0.443 116 Y N 0.928 121.224 120.300 -0.007 0.000 2.114 116 Y HA -0.304 4.250 4.550 0.005 0.000 0.282 116 Y C 1.978 177.873 175.900 -0.008 0.000 1.165 116 Y CA 2.003 60.094 58.100 -0.014 0.000 1.148 116 Y CB -0.370 38.061 38.460 -0.048 0.000 0.972 116 Y HN 0.161 nan 8.280 nan 0.000 0.504 117 A N -0.289 122.619 122.820 0.147 0.000 1.898 117 A HA -0.210 4.114 4.320 0.006 0.000 0.216 117 A C 2.180 179.765 177.584 0.002 0.000 1.181 117 A CA 1.482 53.542 52.037 0.038 0.000 0.620 117 A CB -1.543 17.472 19.000 0.024 0.000 0.819 117 A HN 0.661 nan 8.150 nan 0.000 0.442 118 F N 1.466 121.371 119.950 -0.075 0.000 2.161 118 F HA -0.194 4.337 4.527 0.007 0.000 0.300 118 F C 1.771 177.516 175.800 -0.091 0.000 1.089 118 F CA 1.966 59.923 58.000 -0.072 0.000 1.282 118 F CB -0.142 38.827 39.000 -0.051 0.000 1.010 118 F HN 0.205 nan 8.300 nan 0.000 0.485 119 N N 0.524 119.224 118.700 -0.001 0.000 2.459 119 N HA -0.081 4.662 4.740 0.006 0.000 0.181 119 N C 1.031 176.410 175.510 -0.219 0.000 1.046 119 N CA 0.876 53.859 53.050 -0.112 0.000 0.904 119 N CB -0.253 38.199 38.487 -0.058 0.000 0.964 119 N HN 0.410 nan 8.380 nan 0.000 0.444 120 K N -0.197 120.055 120.400 -0.247 0.000 2.437 120 K HA 0.198 4.521 4.320 0.006 0.000 0.198 120 K C 0.553 177.029 176.600 -0.207 0.000 1.024 120 K CA 0.157 56.306 56.287 -0.232 0.000 1.148 120 K CB 0.442 32.793 32.500 -0.248 0.000 0.860 120 K HN 0.109 nan 8.250 nan 0.000 0.515 121 G N 1.213 109.850 108.800 -0.273 0.000 2.143 121 G HA2 -0.227 3.737 3.960 0.006 0.000 0.248 121 G HA3 -0.227 3.737 3.960 0.006 0.000 0.248 121 G C 0.005 174.779 174.900 -0.210 0.000 0.991 121 G CA -0.089 44.842 45.100 -0.283 0.000 0.689 121 G HN 0.156 nan 8.290 nan 0.000 0.522 122 V N 1.313 121.127 119.914 -0.166 0.000 2.304 122 V HA 0.361 4.485 4.120 0.006 0.000 0.269 122 V C 0.635 176.710 176.094 -0.033 0.000 1.036 122 V CA -0.540 61.706 62.300 -0.092 0.000 0.840 122 V CB 1.159 32.940 31.823 -0.070 0.000 1.036 122 V HN 0.330 nan 8.190 nan 0.000 0.466 123 K N 2.961 123.354 120.400 -0.011 0.000 2.174 123 K HA 0.563 4.886 4.320 0.006 0.000 0.275 123 K C 1.049 177.688 176.600 0.064 0.000 1.015 123 K CA 0.261 56.610 56.287 0.104 0.000 0.933 123 K CB 1.224 33.783 32.500 0.099 0.000 1.025 123 K HN 0.945 nan 8.250 nan 0.000 0.463 124 G N 1.804 110.654 108.800 0.083 0.000 2.256 124 G HA2 -0.238 3.726 3.960 0.006 0.000 0.272 124 G HA3 -0.238 3.726 3.960 0.006 0.000 0.272 124 G C 0.438 175.329 174.900 -0.015 0.000 1.076 124 G CA -0.217 44.904 45.100 0.035 0.000 0.882 124 G HN 0.904 nan 8.290 nan 0.000 0.497 125 G N -0.719 108.050 108.800 -0.051 0.000 2.224 125 G HA2 0.367 4.331 3.960 0.006 0.000 0.239 125 G HA3 0.367 4.331 3.960 0.006 0.000 0.239 125 G C 0.348 175.071 174.900 -0.296 0.000 1.240 125 G CA 0.360 45.353 45.100 -0.178 0.000 0.896 125 G HN 0.727 nan 8.290 nan 0.000 0.496 126 Q N 0.069 119.686 119.800 -0.306 0.000 2.193 126 Q HA 0.605 4.948 4.340 0.006 0.000 0.246 126 Q C -1.014 174.704 176.000 -0.471 0.000 0.959 126 Q CA -0.377 55.276 55.803 -0.249 0.000 0.904 126 Q CB 1.866 30.532 28.738 -0.121 0.000 1.238 126 Q HN 0.533 nan 8.270 nan 0.000 0.469 127 F N 0.634 120.492 119.950 -0.153 0.000 2.520 127 F HA 0.492 5.022 4.527 0.005 0.000 0.322 127 F C -0.286 175.356 175.800 -0.263 0.000 1.103 127 F CA -0.738 57.147 58.000 -0.192 0.000 0.926 127 F CB 1.236 40.112 39.000 -0.207 0.000 1.154 127 F HN 0.259 nan 8.300 nan 0.000 0.453 128 I N 3.039 123.551 120.570 -0.096 0.000 2.339 128 I HA 0.652 4.826 4.170 0.006 0.000 0.290 128 I C -0.023 175.910 176.117 -0.307 0.000 0.994 128 I CA -0.285 60.861 61.300 -0.256 0.000 1.191 128 I CB 1.202 39.051 38.000 -0.251 0.000 1.343 128 I HN 0.742 nan 8.210 nan 0.000 0.458 129 A N 6.192 128.747 122.820 -0.441 0.000 2.464 129 A HA 0.900 5.224 4.320 0.006 0.000 0.268 129 A C -1.291 176.089 177.584 -0.341 0.000 1.244 129 A CA -0.445 51.452 52.037 -0.234 0.000 0.871 129 A CB 1.022 20.012 19.000 -0.016 0.000 1.400 129 A HN 0.490 nan 8.150 nan 0.000 0.455 130 F N 0.512 120.696 119.950 0.391 0.000 2.520 130 F HA 0.417 4.947 4.527 0.006 0.000 0.322 130 F C 0.450 176.453 175.800 0.338 0.000 1.103 130 F CA -0.571 57.661 58.000 0.387 0.000 0.926 130 F CB 2.008 41.272 39.000 0.440 0.000 1.154 130 F HN 0.422 nan 8.300 nan 0.000 0.453 131 K N 2.419 123.040 120.400 0.368 0.000 2.469 131 K HA 0.040 4.364 4.320 0.006 0.000 0.274 131 K C -0.172 176.452 176.600 0.039 0.000 0.983 131 K CA 0.349 56.654 56.287 0.030 0.000 0.974 131 K CB 0.014 32.428 32.500 -0.143 0.000 0.913 131 K HN 0.739 nan 8.250 nan 0.000 0.493 132 H N -1.666 117.432 119.070 0.047 0.000 3.132 132 H HA -0.130 4.430 4.556 0.006 0.000 0.237 132 H C -0.674 174.629 175.328 -0.042 0.000 1.189 132 H CA 0.625 56.670 56.048 -0.005 0.000 1.129 132 H CB -1.526 28.219 29.762 -0.029 0.000 1.225 132 H HN 0.448 nan 8.280 nan 0.000 0.323 133 S N -0.522 115.227 115.700 0.081 0.000 2.621 133 S HA 0.692 5.165 4.470 0.006 0.000 0.302 133 S C -0.662 173.906 174.600 -0.052 0.000 1.093 133 S CA -0.628 57.558 58.200 -0.024 0.000 1.017 133 S CB 2.216 65.413 63.200 -0.006 0.000 1.077 133 S HN 0.250 nan 8.310 nan 0.000 0.517 134 F N 1.603 121.336 119.950 -0.362 0.000 2.561 134 F HA 0.478 5.008 4.527 0.006 0.000 0.313 134 F C 0.375 175.939 175.800 -0.393 0.000 1.126 134 F CA -0.510 57.287 58.000 -0.338 0.000 0.918 134 F CB 1.311 40.125 39.000 -0.311 0.000 1.199 134 F HN 0.733 nan 8.300 nan 0.000 0.444 135 H N 3.316 121.990 119.070 -0.660 0.000 2.986 135 H HA 0.479 5.038 4.556 0.006 0.000 0.267 135 H C 0.599 175.611 175.328 -0.527 0.000 1.072 135 H CA 0.500 56.303 56.048 -0.408 0.000 1.202 135 H CB 1.179 30.802 29.762 -0.231 0.000 1.535 135 H HN 0.752 nan 8.280 nan 0.000 0.522 136 G N 0.272 108.488 108.800 -0.973 0.000 2.350 136 G HA2 0.016 3.980 3.960 0.006 0.000 0.305 136 G HA3 0.016 3.980 3.960 0.006 0.000 0.305 136 G C -0.127 174.519 174.900 -0.423 0.000 1.479 136 G CA -0.863 43.933 45.100 -0.508 0.000 0.949 136 G HN 0.064 nan 8.290 nan 0.000 0.651 137 R N -0.705 119.761 120.500 -0.056 0.000 2.254 137 R HA 0.146 4.490 4.340 0.006 0.000 0.195 137 R C 1.551 177.828 176.300 -0.039 0.000 0.957 137 R CA 0.936 57.072 56.100 0.061 0.000 1.024 137 R CB 0.180 30.572 30.300 0.153 0.000 0.952 137 R HN 0.749 nan 8.270 nan 0.000 0.484 138 T N -1.582 112.936 114.554 -0.060 0.000 2.860 138 T HA 0.147 4.500 4.350 0.006 0.000 0.299 138 T C 1.507 176.147 174.700 -0.099 0.000 1.045 138 T CA -0.497 61.560 62.100 -0.072 0.000 1.071 138 T CB 1.144 69.981 68.868 -0.051 0.000 0.985 138 T HN -0.050 nan 8.240 nan 0.000 0.537 139 L N 1.328 122.493 121.223 -0.095 0.000 2.131 139 L HA 0.044 4.388 4.340 0.006 0.000 0.210 139 L C 2.928 179.745 176.870 -0.088 0.000 1.092 139 L CA 1.511 56.299 54.840 -0.086 0.000 0.759 139 L CB -1.110 40.909 42.059 -0.066 0.000 0.903 139 L HN 1.014 nan 8.230 nan 0.000 0.435 140 G N -0.306 108.427 108.800 -0.112 0.000 2.414 140 G HA2 -0.229 3.735 3.960 0.006 0.000 0.215 140 G HA3 -0.229 3.735 3.960 0.006 0.000 0.215 140 G C 1.780 176.562 174.900 -0.196 0.000 1.188 140 G CA 0.752 45.755 45.100 -0.162 0.000 0.783 140 G HN 0.444 nan 8.290 nan 0.000 0.537 141 A N 0.239 122.950 122.820 -0.182 0.000 1.933 141 A HA 0.057 4.381 4.320 0.006 0.000 0.218 141 A C 2.338 179.817 177.584 -0.176 0.000 1.175 141 A CA 1.635 53.554 52.037 -0.197 0.000 0.628 141 A CB -0.416 18.471 19.000 -0.188 0.000 0.814 141 A HN 0.425 nan 8.150 nan 0.000 0.444 142 L N 0.032 121.174 121.223 -0.135 0.000 2.201 142 L HA -0.046 4.298 4.340 0.006 0.000 0.212 142 L C 2.263 179.148 176.870 0.025 0.000 1.105 142 L CA 2.110 56.914 54.840 -0.061 0.000 0.775 142 L CB -0.444 41.609 42.059 -0.010 0.000 0.913 142 L HN 0.275 nan 8.230 nan 0.000 0.440 143 S N -0.624 115.072 115.700 -0.006 0.000 2.474 143 S HA -0.017 4.456 4.470 0.006 0.000 0.235 143 S C 1.612 176.283 174.600 0.119 0.000 0.997 143 S CA 0.788 59.015 58.200 0.045 0.000 0.949 143 S CB -0.290 62.886 63.200 -0.041 0.000 0.766 143 S HN 0.445 nan 8.310 nan 0.000 0.517 144 L N 1.109 122.369 121.223 0.062 0.000 2.611 144 L HA 0.168 4.512 4.340 0.006 0.000 0.229 144 L C 0.955 178.110 176.870 0.474 0.000 1.137 144 L CA 0.127 55.068 54.840 0.169 0.000 0.901 144 L CB -0.153 41.888 42.059 -0.029 0.000 1.098 144 L HN 0.114 nan 8.230 nan 0.000 0.456 145 T N -0.894 113.852 114.554 0.319 0.000 2.794 145 T HA 0.502 4.855 4.350 0.006 0.000 0.280 145 T C 0.989 175.532 174.700 -0.262 0.000 0.987 145 T CA -0.051 62.127 62.100 0.130 0.000 0.993 145 T CB 2.042 70.943 68.868 0.056 0.000 0.939 145 T HN 0.174 nan 8.240 nan 0.000 0.449 146 A N 4.734 127.060 122.820 -0.823 0.000 2.066 146 A HA 0.107 4.431 4.320 0.006 0.000 0.218 146 A C 1.367 178.658 177.584 -0.488 0.000 1.157 146 A CA 0.293 51.497 52.037 -1.390 0.000 0.670 146 A CB -0.449 17.784 19.000 -1.279 0.000 0.804 146 A HN 0.741 nan 8.150 nan 0.000 0.453 147 N N 1.408 120.006 118.700 -0.170 0.000 2.416 147 N HA -0.005 4.738 4.740 0.006 0.000 0.271 147 N C 0.613 176.187 175.510 0.106 0.000 1.245 147 N CA 0.023 53.109 53.050 0.060 0.000 0.940 147 N CB 0.364 39.074 38.487 0.370 0.000 1.175 147 N HN 0.272 nan 8.380 nan 0.000 0.483 148 E N 2.962 123.169 120.200 0.013 0.000 2.273 148 E HA -0.257 4.096 4.350 0.006 0.000 0.198 148 E C 1.268 177.886 176.600 0.031 0.000 1.002 148 E CA 0.884 57.297 56.400 0.021 0.000 0.828 148 E CB 0.104 29.799 29.700 -0.008 0.000 0.747 148 E HN 0.673 nan 8.360 nan 0.000 0.491 149 K N 0.216 120.619 120.400 0.004 0.000 2.097 149 K HA -0.151 4.172 4.320 0.006 0.000 0.206 149 K C 1.701 178.244 176.600 -0.095 0.000 1.049 149 K CA 1.062 57.288 56.287 -0.103 0.000 0.933 149 K CB -0.123 32.239 32.500 -0.231 0.000 0.717 149 K HN 0.121 nan 8.250 nan 0.000 0.442 150 Y N 0.645 120.990 120.300 0.075 0.000 2.561 150 Y HA -0.036 4.517 4.550 0.005 0.000 0.291 150 Y C 1.978 178.036 175.900 0.264 0.000 1.141 150 Y CA 0.734 58.936 58.100 0.169 0.000 1.303 150 Y CB 0.293 38.876 38.460 0.204 0.000 1.015 150 Y HN 0.198 nan 8.280 nan 0.000 0.547 151 Q N -1.139 118.841 119.800 0.300 0.000 2.423 151 Q HA -0.021 4.322 4.340 0.006 0.000 0.231 151 Q C 1.843 177.914 176.000 0.118 0.000 0.894 151 Q CA 0.033 56.009 55.803 0.288 0.000 0.938 151 Q CB 0.147 29.005 28.738 0.199 0.000 1.079 151 Q HN 0.049 nan 8.270 nan 0.000 0.552 152 K N 2.113 122.508 120.400 -0.009 0.000 2.030 152 K HA -0.190 4.134 4.320 0.006 0.000 0.222 152 K C -0.877 175.603 176.600 -0.201 0.000 1.056 152 K CA 2.183 58.416 56.287 -0.091 0.000 0.957 152 K CB -1.176 31.263 32.500 -0.101 0.000 0.727 152 K HN 0.149 nan 8.250 nan 0.000 0.452 153 P HA -0.076 nan 4.420 nan 0.000 0.230 153 P C 0.511 177.512 177.300 -0.499 0.000 1.158 153 P CA 1.079 63.857 63.100 -0.538 0.000 0.769 153 P CB -0.003 31.245 31.700 -0.754 0.000 0.807 154 F N -0.082 119.855 119.950 -0.021 0.000 2.727 154 F HA 0.253 4.783 4.527 0.005 0.000 0.302 154 F C 1.262 177.057 175.800 -0.009 0.000 1.097 154 F CA -0.566 57.417 58.000 -0.028 0.000 1.330 154 F CB -0.546 38.433 39.000 -0.036 0.000 1.084 154 F HN -0.275 nan 8.300 nan 0.000 0.578 155 K N 2.467 122.932 120.400 0.109 0.000 2.319 155 K HA 0.145 4.469 4.320 0.006 0.000 0.265 155 K C -2.027 174.606 176.600 0.055 0.000 1.000 155 K CA -1.393 54.942 56.287 0.080 0.000 0.943 155 K CB -0.202 32.327 32.500 0.049 0.000 0.950 155 K HN -0.068 nan 8.250 nan 0.000 0.485 156 P HA 0.170 nan 4.420 nan 0.000 0.284 156 P C -0.550 176.786 177.300 0.060 0.000 1.253 156 P CA -0.206 62.925 63.100 0.052 0.000 0.800 156 P CB 0.861 32.583 31.700 0.037 0.000 0.961 157 L N 1.534 122.796 121.223 0.065 0.000 2.935 157 L HA 0.431 4.775 4.340 0.006 0.000 0.214 157 L C 0.817 177.705 176.870 0.031 0.000 1.574 157 L CA -1.385 53.488 54.840 0.054 0.000 1.628 157 L CB 0.000 42.103 42.059 0.073 0.000 2.455 157 L HN 0.194 nan 8.230 nan 0.000 0.578 158 I N 1.378 121.955 120.570 0.011 0.000 2.436 158 I HA 0.039 4.213 4.170 0.006 0.000 0.289 158 I C 0.557 176.686 176.117 0.021 0.000 1.083 158 I CA 0.349 61.649 61.300 0.000 0.000 1.372 158 I CB 0.392 38.365 38.000 -0.045 0.000 1.408 158 I HN 0.555 nan 8.210 nan 0.000 0.516 159 S N 4.022 119.741 115.700 0.032 0.000 2.614 159 S HA 0.617 5.090 4.470 0.006 0.000 0.265 159 S C 0.934 175.564 174.600 0.049 0.000 1.303 159 S CA 0.187 58.410 58.200 0.039 0.000 1.000 159 S CB 1.591 64.811 63.200 0.034 0.000 0.935 159 S HN 1.190 nan 8.310 nan 0.000 0.551 160 G N -0.473 108.351 108.800 0.040 0.000 2.135 160 G HA2 -0.116 3.848 3.960 0.006 0.000 0.183 160 G HA3 -0.116 3.848 3.960 0.006 0.000 0.183 160 G C -0.323 174.605 174.900 0.048 0.000 1.004 160 G CA -0.168 44.959 45.100 0.044 0.000 0.677 160 G HN 1.184 nan 8.290 nan 0.000 0.512 161 V N 0.558 120.459 119.914 -0.022 0.000 2.495 161 V HA 0.706 4.830 4.120 0.006 0.000 0.298 161 V C 0.189 176.094 176.094 -0.315 0.000 1.031 161 V CA -0.701 61.496 62.300 -0.172 0.000 0.871 161 V CB 1.869 33.541 31.823 -0.251 0.000 0.988 161 V HN 0.295 nan 8.190 nan 0.000 0.432 162 K N 3.408 123.543 120.400 -0.442 0.000 2.385 162 K HA 0.693 5.017 4.320 0.006 0.000 0.248 162 K C -1.707 174.524 176.600 -0.614 0.000 0.955 162 K CA -0.592 55.472 56.287 -0.371 0.000 0.816 162 K CB 2.623 35.027 32.500 -0.159 0.000 1.250 162 K HN 0.446 nan 8.250 nan 0.000 0.434 163 F N 1.170 121.084 119.950 -0.061 0.000 2.426 163 F HA 0.455 4.986 4.527 0.005 0.000 0.348 163 F C 0.459 176.203 175.800 -0.094 0.000 1.124 163 F CA -0.632 57.316 58.000 -0.087 0.000 1.008 163 F CB 1.676 40.657 39.000 -0.032 0.000 1.139 163 F HN 0.548 nan 8.300 nan 0.000 0.452 164 A N 3.435 126.214 122.820 -0.067 0.000 2.298 164 A HA 0.656 4.979 4.320 0.006 0.000 0.302 164 A C -0.619 177.116 177.584 0.253 0.000 1.177 164 A CA -0.845 51.198 52.037 0.011 0.000 0.912 164 A CB 0.907 19.834 19.000 -0.122 0.000 1.331 164 A HN 0.697 nan 8.150 nan 0.000 0.504 165 K N 0.089 120.686 120.400 0.328 0.000 2.213 165 K HA 0.345 4.669 4.320 0.006 0.000 0.270 165 K C -1.362 175.483 176.600 0.408 0.000 1.002 165 K CA -0.345 56.145 56.287 0.338 0.000 0.868 165 K CB 0.552 33.160 32.500 0.180 0.000 1.093 165 K HN 0.604 nan 8.250 nan 0.000 0.454 166 Y N 4.863 125.277 120.300 0.191 0.000 2.610 166 Y HA -0.110 4.443 4.550 0.006 0.000 0.332 166 Y C 0.464 176.022 175.900 -0.570 0.000 1.201 166 Y CA 1.278 59.224 58.100 -0.257 0.000 1.465 166 Y CB 0.341 38.707 38.460 -0.156 0.000 1.283 166 Y HN 0.955 nan 8.280 nan 0.000 0.563 167 N N 1.995 119.645 118.700 -1.750 0.000 2.828 167 N HA -0.259 4.485 4.740 0.006 0.000 0.248 167 N C -1.327 173.613 175.510 -0.951 0.000 1.044 167 N CA 1.419 53.426 53.050 -1.739 0.000 0.851 167 N CB -1.061 37.014 38.487 -0.686 0.000 1.136 167 N HN 0.665 nan 8.380 nan 0.000 0.572 168 D N 0.509 120.542 120.400 -0.610 0.000 2.438 168 D HA 0.262 4.906 4.640 0.006 0.000 0.257 168 D C 1.070 177.498 176.300 0.212 0.000 1.148 168 D CA -0.593 53.362 54.000 -0.075 0.000 0.902 168 D CB 0.257 41.064 40.800 0.012 0.000 1.062 168 D HN 0.009 nan 8.370 nan 0.000 0.518 169 I N 3.102 123.865 120.570 0.322 0.000 2.286 169 I HA -0.216 3.958 4.170 0.006 0.000 0.248 169 I C 2.128 178.367 176.117 0.203 0.000 1.115 169 I CA 1.741 63.257 61.300 0.360 0.000 1.392 169 I CB -0.150 38.001 38.000 0.253 0.000 1.065 169 I HN 0.415 nan 8.210 nan 0.000 0.418 170 S N -0.378 115.407 115.700 0.142 0.000 2.399 170 S HA -0.185 4.288 4.470 0.006 0.000 0.231 170 S C 2.162 176.820 174.600 0.096 0.000 1.022 170 S CA 1.276 59.534 58.200 0.097 0.000 0.983 170 S CB -1.262 61.980 63.200 0.072 0.000 0.803 170 S HN 0.647 nan 8.310 nan 0.000 0.480 171 S N 1.118 116.891 115.700 0.122 0.000 2.428 171 S HA 0.022 4.495 4.470 0.006 0.000 0.230 171 S C 1.753 176.415 174.600 0.104 0.000 1.014 171 S CA 0.793 59.060 58.200 0.111 0.000 0.957 171 S CB -0.758 62.522 63.200 0.132 0.000 0.784 171 S HN 0.389 nan 8.310 nan 0.000 0.499 172 V N 2.130 122.137 119.914 0.154 0.000 2.302 172 V HA -0.084 4.039 4.120 0.006 0.000 0.243 172 V C 2.695 178.818 176.094 0.048 0.000 1.036 172 V CA 1.955 64.317 62.300 0.104 0.000 1.020 172 V CB -0.892 31.050 31.823 0.198 0.000 0.657 172 V HN 0.497 nan 8.190 nan 0.000 0.453 173 E N 0.199 120.435 120.200 0.061 0.000 2.118 173 E HA -0.295 4.058 4.350 0.006 0.000 0.195 173 E C 2.228 178.839 176.600 0.018 0.000 0.992 173 E CA 1.448 57.867 56.400 0.032 0.000 0.804 173 E CB -0.204 29.519 29.700 0.038 0.000 0.741 173 E HN 0.481 nan 8.360 nan 0.000 0.458 174 K N 0.619 121.034 120.400 0.026 0.000 2.211 174 K HA -0.132 4.191 4.320 0.006 0.000 0.204 174 K C 1.659 178.260 176.600 0.002 0.000 1.047 174 K CA 0.920 57.218 56.287 0.017 0.000 0.935 174 K CB 0.100 32.617 32.500 0.028 0.000 0.728 174 K HN 0.127 nan 8.250 nan 0.000 0.452 175 L N 0.387 121.605 121.223 -0.008 0.000 2.554 175 L HA 0.125 4.469 4.340 0.006 0.000 0.225 175 L C 0.178 177.023 176.870 -0.042 0.000 1.104 175 L CA -0.418 54.404 54.840 -0.030 0.000 0.866 175 L CB 0.818 42.846 42.059 -0.052 0.000 1.047 175 L HN -0.134 nan 8.230 nan 0.000 0.468 176 V N 2.223 122.115 119.914 -0.035 0.000 2.715 176 V HA 0.080 4.203 4.120 0.006 0.000 0.299 176 V C -0.097 175.974 176.094 -0.038 0.000 1.054 176 V CA -0.026 62.248 62.300 -0.043 0.000 1.077 176 V CB 0.953 32.756 31.823 -0.033 0.000 0.972 176 V HN 0.603 nan 8.190 nan 0.000 0.484 177 N N 2.275 120.947 118.700 -0.047 0.000 3.243 177 N HA 0.274 5.018 4.740 0.006 0.000 0.280 177 N C 0.318 175.800 175.510 -0.046 0.000 1.545 177 N CA -0.834 52.192 53.050 -0.040 0.000 0.854 177 N CB 0.647 39.113 38.487 -0.036 0.000 1.612 177 N HN 0.234 nan 8.380 nan 0.000 0.577 178 E N -0.277 119.899 120.200 -0.041 0.000 2.267 178 E HA -0.100 4.253 4.350 0.006 0.000 0.197 178 E C 0.394 176.962 176.600 -0.053 0.000 0.998 178 E CA 0.951 57.325 56.400 -0.043 0.000 0.830 178 E CB -0.032 29.645 29.700 -0.038 0.000 0.751 178 E HN 0.432 nan 8.360 nan 0.000 0.491 179 K N 0.393 120.758 120.400 -0.059 0.000 2.379 179 K HA 0.065 4.388 4.320 0.006 0.000 0.194 179 K C 0.394 176.929 176.600 -0.108 0.000 1.031 179 K CA 0.144 56.387 56.287 -0.072 0.000 1.037 179 K CB 0.262 32.725 32.500 -0.061 0.000 0.824 179 K HN -0.005 nan 8.250 nan 0.000 0.516 180 T N 1.472 115.961 114.554 -0.109 0.000 2.829 180 T HA -0.021 4.332 4.350 0.006 0.000 0.293 180 T C 1.435 176.029 174.700 -0.177 0.000 0.970 180 T CA -0.105 61.902 62.100 -0.154 0.000 1.168 180 T CB 0.409 69.204 68.868 -0.122 0.000 0.911 180 T HN 0.377 nan 8.240 nan 0.000 0.535 181 C N 1.759 120.882 119.300 -0.295 0.000 2.791 181 C HA 0.764 5.228 4.460 0.006 0.000 0.288 181 C C 0.842 175.656 174.990 -0.294 0.000 1.271 181 C CA -0.024 58.829 59.018 -0.276 0.000 1.726 181 C CB -0.975 26.571 27.740 -0.324 0.000 2.145 181 C HN 0.962 nan 8.230 nan 0.000 0.572 182 A N 0.274 122.883 122.820 -0.352 0.000 2.589 182 A HA 0.757 5.081 4.320 0.006 0.000 0.296 182 A C -1.394 176.130 177.584 -0.099 0.000 1.062 182 A CA -0.385 51.531 52.037 -0.201 0.000 0.686 182 A CB 0.643 19.559 19.000 -0.140 0.000 1.282 182 A HN 0.371 nan 8.150 nan 0.000 0.404 183 I N 2.092 122.639 120.570 -0.038 0.000 2.378 183 I HA 0.496 4.669 4.170 0.006 0.000 0.291 183 I C -0.555 175.619 176.117 0.095 0.000 0.992 183 I CA -0.431 60.880 61.300 0.019 0.000 1.154 183 I CB 1.629 39.648 38.000 0.032 0.000 1.315 183 I HN 0.645 nan 8.210 nan 0.000 0.448 184 I N 8.260 128.913 120.570 0.139 0.000 2.436 184 I HA 0.557 4.731 4.170 0.006 0.000 0.289 184 I C -1.236 175.101 176.117 0.366 0.000 1.010 184 I CA -0.636 60.752 61.300 0.146 0.000 1.098 184 I CB 1.182 39.159 38.000 -0.039 0.000 1.266 184 I HN 0.529 nan 8.210 nan 0.000 0.434 185 L N 3.913 125.352 121.223 0.360 0.000 2.409 185 L HA 0.668 5.012 4.340 0.006 0.000 0.262 185 L C -1.069 176.050 176.870 0.415 0.000 0.992 185 L CA -0.805 54.306 54.840 0.452 0.000 0.817 185 L CB 1.953 44.104 42.059 0.154 0.000 1.350 185 L HN 0.489 nan 8.230 nan 0.000 0.411 186 E N 1.134 121.610 120.200 0.461 0.000 2.360 186 E HA 0.138 4.491 4.350 0.006 0.000 0.269 186 E C 0.376 177.186 176.600 0.350 0.000 1.022 186 E CA -0.165 56.443 56.400 0.346 0.000 0.887 186 E CB 1.534 31.347 29.700 0.188 0.000 0.990 186 E HN 0.741 nan 8.360 nan 0.000 0.426 187 S N 1.258 117.181 115.700 0.371 0.000 2.423 187 S HA -0.043 4.430 4.470 0.006 0.000 0.231 187 S C 0.540 175.356 174.600 0.361 0.000 1.014 187 S CA 0.433 58.894 58.200 0.435 0.000 0.965 187 S CB 0.330 63.861 63.200 0.552 0.000 0.785 187 S HN 0.258 nan 8.310 nan 0.000 0.495 188 V N 2.101 122.178 119.914 0.271 0.000 2.488 188 V HA 0.271 4.394 4.120 0.006 0.000 0.293 188 V C -0.292 175.834 176.094 0.054 0.000 1.027 188 V CA -0.862 61.544 62.300 0.178 0.000 0.862 188 V CB 1.683 33.591 31.823 0.142 0.000 1.008 188 V HN 0.210 nan 8.190 nan 0.000 0.428 189 Q N 1.695 121.412 119.800 -0.137 0.000 2.454 189 Q HA 0.402 4.746 4.340 0.006 0.000 0.247 189 Q C 1.008 176.934 176.000 -0.124 0.000 1.028 189 Q CA 0.717 56.365 55.803 -0.259 0.000 0.910 189 Q CB 1.376 29.747 28.738 -0.612 0.000 1.276 189 Q HN 0.950 nan 8.270 nan 0.000 0.489 190 G N 0.242 108.988 108.800 -0.091 0.000 2.532 190 G HA2 -0.107 3.856 3.960 0.006 0.000 0.198 190 G HA3 -0.107 3.856 3.960 0.006 0.000 0.198 190 G C 0.998 175.869 174.900 -0.049 0.000 1.301 190 G CA 0.021 45.094 45.100 -0.046 0.000 0.651 190 G HN 0.587 nan 8.290 nan 0.000 0.972 191 E N 1.132 121.307 120.200 -0.041 0.000 2.086 191 E HA -0.053 4.301 4.350 0.006 0.000 0.200 191 E C 2.248 178.838 176.600 -0.016 0.000 1.012 191 E CA 1.711 58.097 56.400 -0.022 0.000 0.812 191 E CB -0.569 29.129 29.700 -0.004 0.000 0.743 191 E HN 0.279 nan 8.360 nan 0.000 0.453 192 G N -1.463 107.305 108.800 -0.054 0.000 3.371 192 G HA2 0.463 4.426 3.960 0.006 0.000 0.248 192 G HA3 0.463 4.426 3.960 0.006 0.000 0.248 192 G C 0.121 174.906 174.900 -0.191 0.000 1.161 192 G CA 0.197 45.183 45.100 -0.190 0.000 0.796 192 G HN 0.556 nan 8.290 nan 0.000 0.539 193 G N -0.074 108.660 108.800 -0.109 0.000 2.539 193 G HA2 -0.042 3.922 3.960 0.006 0.000 0.686 193 G HA3 -0.042 3.922 3.960 0.006 0.000 0.686 193 G C -0.502 174.356 174.900 -0.069 0.000 1.258 193 G CA -1.141 43.912 45.100 -0.078 0.000 0.846 193 G HN 0.218 nan 8.290 nan 0.000 0.647 194 I N 1.451 122.006 120.570 -0.025 0.000 2.598 194 I HA 0.226 4.399 4.170 0.006 0.000 0.284 194 I C 0.540 176.642 176.117 -0.024 0.000 1.140 194 I CA 0.208 61.504 61.300 -0.008 0.000 1.420 194 I CB 0.875 38.900 38.000 0.043 0.000 1.387 194 I HN 0.579 nan 8.210 nan 0.000 0.553 195 N N 8.222 126.897 118.700 -0.041 0.000 2.793 195 N HA 0.371 5.115 4.740 0.006 0.000 0.251 195 N C -2.925 172.621 175.510 0.060 0.000 1.308 195 N CA -1.315 51.717 53.050 -0.029 0.000 0.781 195 N CB 1.737 40.147 38.487 -0.129 0.000 1.439 195 N HN 0.105 nan 8.380 nan 0.000 0.562 196 P HA 0.199 nan 4.420 nan 0.000 0.271 196 P C -0.653 176.816 177.300 0.282 0.000 1.216 196 P CA -0.328 62.883 63.100 0.184 0.000 0.776 196 P CB 0.652 32.418 31.700 0.110 0.000 0.881 197 A N 3.607 126.614 122.820 0.312 0.000 2.520 197 A HA 0.079 4.403 4.320 0.006 0.000 0.245 197 A C 0.471 178.128 177.584 0.122 0.000 1.072 197 A CA 0.002 52.086 52.037 0.078 0.000 0.761 197 A CB -0.593 18.348 19.000 -0.098 0.000 1.004 197 A HN 0.487 nan 8.150 nan 0.000 0.499 198 N N 1.719 120.461 118.700 0.069 0.000 2.479 198 N HA 0.060 4.804 4.740 0.006 0.000 0.257 198 N C 1.050 176.674 175.510 0.191 0.000 1.232 198 N CA -0.015 53.103 53.050 0.114 0.000 0.920 198 N CB 0.785 39.317 38.487 0.075 0.000 1.105 198 N HN 0.650 nan 8.380 nan 0.000 0.444 199 K N 0.771 121.277 120.400 0.176 0.000 2.063 199 K HA -0.146 4.178 4.320 0.006 0.000 0.208 199 K C 0.597 177.302 176.600 0.175 0.000 1.048 199 K CA 1.266 57.670 56.287 0.194 0.000 0.928 199 K CB 0.091 32.679 32.500 0.147 0.000 0.713 199 K HN 0.475 nan 8.250 nan 0.000 0.442 200 D N 0.316 120.802 120.400 0.143 0.000 2.144 200 D HA -0.165 4.478 4.640 0.006 0.000 0.199 200 D C 1.699 178.090 176.300 0.152 0.000 0.984 200 D CA 0.935 55.010 54.000 0.126 0.000 0.834 200 D CB -0.206 40.657 40.800 0.105 0.000 0.955 200 D HN 0.091 nan 8.370 nan 0.000 0.465 201 F N 0.594 120.541 119.950 -0.006 0.000 2.113 201 F HA -0.206 4.324 4.527 0.006 0.000 0.297 201 F C 2.182 177.957 175.800 -0.041 0.000 1.103 201 F CA 0.966 58.922 58.000 -0.073 0.000 1.248 201 F CB -0.475 38.404 39.000 -0.202 0.000 0.999 201 F HN -0.139 nan 8.300 nan 0.000 0.475 202 Y N 1.293 121.527 120.300 -0.109 0.000 2.165 202 Y HA -0.205 4.348 4.550 0.006 0.000 0.286 202 Y C 2.380 178.193 175.900 -0.145 0.000 1.155 202 Y CA 1.821 59.819 58.100 -0.170 0.000 1.164 202 Y CB -0.647 37.809 38.460 -0.007 0.000 0.978 202 Y HN 0.079 nan 8.280 nan 0.000 0.513 203 K N -0.852 119.616 120.400 0.114 0.000 2.057 203 K HA -0.109 4.214 4.320 0.006 0.000 0.206 203 K C 2.349 178.947 176.600 -0.004 0.000 1.050 203 K CA 1.101 57.418 56.287 0.050 0.000 0.935 203 K CB -0.346 32.188 32.500 0.056 0.000 0.715 203 K HN 0.235 nan 8.250 nan 0.000 0.439 204 A N 1.420 124.220 122.820 -0.034 0.000 1.933 204 A HA -0.118 4.206 4.320 0.006 0.000 0.218 204 A C 2.114 179.630 177.584 -0.113 0.000 1.175 204 A CA 1.209 53.214 52.037 -0.054 0.000 0.628 204 A CB -0.593 18.394 19.000 -0.023 0.000 0.814 204 A HN 0.148 nan 8.150 nan 0.000 0.444 205 L N -1.314 119.770 121.223 -0.230 0.000 2.056 205 L HA -0.157 4.186 4.340 0.006 0.000 0.207 205 L C 2.761 179.577 176.870 -0.091 0.000 1.078 205 L CA 1.611 56.320 54.840 -0.219 0.000 0.749 205 L CB -0.400 41.439 42.059 -0.366 0.000 0.901 205 L HN 0.384 nan 8.230 nan 0.000 0.433 206 R N 0.961 121.434 120.500 -0.045 0.000 2.081 206 R HA -0.208 4.135 4.340 0.006 0.000 0.235 206 R C 2.221 178.499 176.300 -0.037 0.000 1.131 206 R CA 1.756 57.836 56.100 -0.033 0.000 0.960 206 R CB -0.313 29.973 30.300 -0.025 0.000 0.856 206 R HN 0.187 nan 8.270 nan 0.000 0.436 207 K N -0.387 119.994 120.400 -0.032 0.000 2.057 207 K HA -0.129 4.194 4.320 0.006 0.000 0.206 207 K C 1.905 178.489 176.600 -0.026 0.000 1.050 207 K CA 1.441 57.714 56.287 -0.024 0.000 0.935 207 K CB -0.262 32.230 32.500 -0.014 0.000 0.715 207 K HN 0.209 nan 8.250 nan 0.000 0.439 208 L N 1.168 122.371 121.223 -0.034 0.000 2.046 208 L HA -0.175 4.168 4.340 0.006 0.000 0.208 208 L C 2.039 178.889 176.870 -0.034 0.000 1.077 208 L CA 1.707 56.529 54.840 -0.030 0.000 0.747 208 L CB -0.695 41.344 42.059 -0.034 0.000 0.896 208 L HN 0.289 nan 8.230 nan 0.000 0.432 209 C N -0.143 119.131 119.300 -0.044 0.000 2.440 209 C HA -0.102 4.361 4.460 0.006 0.000 0.278 209 C C 2.342 177.307 174.990 -0.042 0.000 1.295 209 C CA 0.618 59.606 59.018 -0.050 0.000 1.738 209 C CB -1.057 26.646 27.740 -0.062 0.000 1.987 209 C HN 0.584 nan 8.230 nan 0.000 0.492 210 D N 0.835 121.213 120.400 -0.037 0.000 2.097 210 D HA -0.124 4.519 4.640 0.006 0.000 0.195 210 D C 2.070 178.360 176.300 -0.017 0.000 0.989 210 D CA 1.303 55.287 54.000 -0.027 0.000 0.827 210 D CB -0.501 40.285 40.800 -0.024 0.000 0.966 210 D HN 0.604 nan 8.370 nan 0.000 0.456 211 E N 0.222 120.411 120.200 -0.017 0.000 2.106 211 E HA -0.084 4.269 4.350 0.006 0.000 0.192 211 E C 1.457 178.050 176.600 -0.012 0.000 0.984 211 E CA 0.779 57.172 56.400 -0.013 0.000 0.806 211 E CB 0.114 29.807 29.700 -0.012 0.000 0.750 211 E HN 0.211 nan 8.360 nan 0.000 0.458 212 K N 0.535 120.925 120.400 -0.016 0.000 2.372 212 K HA 0.006 4.330 4.320 0.006 0.000 0.200 212 K C -0.352 176.243 176.600 -0.009 0.000 1.022 212 K CA 0.073 56.350 56.287 -0.017 0.000 1.125 212 K CB 0.573 33.059 32.500 -0.024 0.000 0.855 212 K HN -0.064 nan 8.250 nan 0.000 0.524 213 D N 1.662 122.062 120.400 -0.000 0.000 2.697 213 D HA -0.194 4.450 4.640 0.006 0.000 0.235 213 D C -0.994 175.320 176.300 0.022 0.000 1.167 213 D CA 0.616 54.634 54.000 0.031 0.000 0.656 213 D CB -1.187 39.652 40.800 0.065 0.000 1.025 213 D HN 0.259 nan 8.370 nan 0.000 0.419 214 I N 0.708 121.257 120.570 -0.035 0.000 2.412 214 I HA 0.270 4.443 4.170 0.006 0.000 0.296 214 I C 0.778 176.818 176.117 -0.128 0.000 0.987 214 I CA -1.122 60.133 61.300 -0.075 0.000 1.180 214 I CB 1.398 39.352 38.000 -0.075 0.000 1.340 214 I HN -0.043 nan 8.210 nan 0.000 0.455 215 L N 6.073 127.180 121.223 -0.193 0.000 2.360 215 L HA 0.200 4.544 4.340 0.006 0.000 0.276 215 L C -0.304 176.482 176.870 -0.140 0.000 1.121 215 L CA -0.507 54.192 54.840 -0.234 0.000 0.845 215 L CB 0.667 42.530 42.059 -0.327 0.000 1.143 215 L HN 0.383 nan 8.230 nan 0.000 0.452 216 L N 6.078 127.230 121.223 -0.119 0.000 2.278 216 L HA 0.402 4.745 4.340 0.006 0.000 0.287 216 L C -0.258 176.578 176.870 -0.057 0.000 1.072 216 L CA 0.336 55.140 54.840 -0.060 0.000 0.819 216 L CB 0.486 42.515 42.059 -0.050 0.000 1.176 216 L HN 0.337 nan 8.230 nan 0.000 0.435 217 I N 5.752 126.320 120.570 -0.004 0.000 2.355 217 I HA 0.464 4.637 4.170 0.006 0.000 0.288 217 I C 0.063 176.226 176.117 0.077 0.000 0.999 217 I CA -0.627 60.674 61.300 0.002 0.000 1.163 217 I CB 1.539 39.537 38.000 -0.003 0.000 1.316 217 I HN 0.741 nan 8.210 nan 0.000 0.454 218 A N 4.710 127.574 122.820 0.074 0.000 2.260 218 A HA 0.295 4.619 4.320 0.006 0.000 0.312 218 A C -0.393 177.321 177.584 0.215 0.000 1.321 218 A CA -0.437 51.726 52.037 0.209 0.000 0.928 218 A CB 0.290 19.403 19.000 0.189 0.000 1.158 218 A HN 0.674 nan 8.150 nan 0.000 0.542 219 D N 2.604 123.161 120.400 0.263 0.000 2.393 219 D HA 0.139 4.782 4.640 0.006 0.000 0.232 219 D C 0.225 176.706 176.300 0.301 0.000 1.192 219 D CA 0.101 54.258 54.000 0.262 0.000 0.882 219 D CB 0.644 41.645 40.800 0.335 0.000 1.038 219 D HN 0.506 nan 8.370 nan 0.000 0.499 220 E N 3.740 124.115 120.200 0.292 0.000 2.496 220 E HA 0.101 4.455 4.350 0.006 0.000 0.200 220 E C 1.574 178.358 176.600 0.307 0.000 1.016 220 E CA -0.205 56.403 56.400 0.347 0.000 0.962 220 E CB 0.478 30.456 29.700 0.463 0.000 1.071 220 E HN 0.643 nan 8.360 nan 0.000 0.457 221 I N 0.859 121.576 120.570 0.245 0.000 2.226 221 I HA -0.301 3.873 4.170 0.006 0.000 0.245 221 I C 2.337 178.564 176.117 0.183 0.000 1.100 221 I CA 1.230 62.655 61.300 0.208 0.000 1.374 221 I CB 0.075 38.179 38.000 0.175 0.000 1.057 221 I HN 0.052 nan 8.210 nan 0.000 0.413 222 Q N -0.228 119.675 119.800 0.172 0.000 2.250 222 Q HA -0.043 4.300 4.340 0.006 0.000 0.200 222 Q C 2.199 178.284 176.000 0.142 0.000 0.941 222 Q CA 1.434 57.321 55.803 0.140 0.000 0.872 222 Q CB -0.027 28.783 28.738 0.119 0.000 0.965 222 Q HN 0.699 nan 8.270 nan 0.000 0.480 223 C N -1.878 117.526 119.300 0.175 0.000 3.038 223 C HA 0.605 5.069 4.460 0.006 0.000 0.279 223 C C 1.277 176.366 174.990 0.164 0.000 1.276 223 C CA -0.425 58.691 59.018 0.163 0.000 1.697 223 C CB -0.620 27.232 27.740 0.187 0.000 2.032 223 C HN 0.191 nan 8.230 nan 0.000 0.636 227 R N 1.552 121.993 120.500 -0.099 0.000 2.148 227 R HA -0.032 4.312 4.340 0.006 0.000 0.227 227 R C 2.418 178.682 176.300 -0.060 0.000 1.103 227 R CA 2.109 58.166 56.100 -0.071 0.000 0.983 227 R CB -0.041 30.277 30.300 0.030 0.000 0.874 227 R HN 0.400 nan 8.270 nan 0.000 0.451 228 S N -1.765 113.924 115.700 -0.020 0.000 2.558 228 S HA 0.151 4.625 4.470 0.006 0.000 0.217 228 S C 1.294 175.943 174.600 0.082 0.000 0.975 228 S CA 0.416 58.652 58.200 0.060 0.000 0.912 228 S CB 0.700 64.012 63.200 0.187 0.000 0.776 228 S HN 0.556 nan 8.310 nan 0.000 0.526 229 G N 0.475 109.221 108.800 -0.090 0.000 2.194 229 G HA2 -0.206 3.757 3.960 0.006 0.000 0.236 229 G HA3 -0.206 3.757 3.960 0.006 0.000 0.236 229 G C -0.047 174.747 174.900 -0.177 0.000 0.987 229 G CA 0.204 45.216 45.100 -0.147 0.000 0.635 229 G HN 0.609 nan 8.290 nan 0.000 0.520 230 K N -1.338 118.963 120.400 -0.164 0.000 2.395 230 K HA 0.696 5.020 4.320 0.006 0.000 0.245 230 K C 0.661 177.088 176.600 -0.287 0.000 1.017 230 K CA -1.177 54.944 56.287 -0.277 0.000 0.852 230 K CB 1.047 33.331 32.500 -0.361 0.000 1.311 230 K HN -0.121 nan 8.250 nan 0.000 0.452 231 F N 0.741 120.550 119.950 -0.235 0.000 2.095 231 F HA -0.083 4.448 4.527 0.006 0.000 0.298 231 F C 0.657 175.916 175.800 -0.903 0.000 1.104 231 F CA 1.533 59.246 58.000 -0.478 0.000 1.232 231 F CB 0.002 38.790 39.000 -0.353 0.000 0.987 231 F HN 0.278 nan 8.300 nan 0.000 0.475 232 F N -2.004 117.939 119.950 -0.011 0.000 2.540 232 F HA 0.532 5.063 4.527 0.006 0.000 0.317 232 F C 0.844 176.477 175.800 -0.280 0.000 1.104 232 F CA -1.029 56.829 58.000 -0.237 0.000 0.913 232 F CB 1.097 39.742 39.000 -0.591 0.000 1.170 232 F HN -0.205 nan 8.300 nan 0.000 0.450 233 A N 2.354 125.239 122.820 0.110 0.000 1.972 233 A HA -0.209 4.114 4.320 0.006 0.000 0.219 233 A C 1.812 179.532 177.584 0.227 0.000 1.169 233 A CA 1.876 54.065 52.037 0.255 0.000 0.635 233 A CB -1.329 17.845 19.000 0.290 0.000 0.810 233 A HN 0.881 nan 8.150 nan 0.000 0.446 234 Y N -0.319 120.091 120.300 0.183 0.000 2.483 234 Y HA -0.045 4.508 4.550 0.006 0.000 0.291 234 Y C 1.625 177.467 175.900 -0.097 0.000 1.143 234 Y CA 0.943 58.953 58.100 -0.151 0.000 1.289 234 Y CB -0.938 37.266 38.460 -0.428 0.000 0.983 234 Y HN 0.416 nan 8.280 nan 0.000 0.556 235 E N 0.050 120.187 120.200 -0.104 0.000 2.153 235 E HA -0.208 4.146 4.350 0.006 0.000 0.194 235 E C 1.548 178.114 176.600 -0.057 0.000 0.988 235 E CA 1.423 57.788 56.400 -0.059 0.000 0.811 235 E CB -0.332 29.271 29.700 -0.161 0.000 0.746 235 E HN 0.750 nan 8.360 nan 0.000 0.466 236 H N -0.214 118.871 119.070 0.025 0.000 2.456 236 H HA -0.040 4.520 4.556 0.006 0.000 0.296 236 H C 1.700 177.064 175.328 0.060 0.000 1.079 236 H CA 1.262 57.338 56.048 0.045 0.000 1.322 236 H CB 0.092 29.892 29.762 0.063 0.000 1.388 236 H HN 0.153 nan 8.280 nan 0.000 0.538 237 A N 0.112 123.029 122.820 0.161 0.000 2.275 237 A HA 0.012 4.335 4.320 0.006 0.000 0.212 237 A C 0.624 178.243 177.584 0.058 0.000 1.201 237 A CA 0.072 52.181 52.037 0.119 0.000 0.843 237 A CB 0.075 19.151 19.000 0.127 0.000 0.873 237 A HN 0.467 nan 8.150 nan 0.000 0.492 238 Q N -1.274 118.553 119.800 0.045 0.000 2.453 238 Q HA -0.226 4.118 4.340 0.006 0.000 0.294 238 Q C -0.381 175.626 176.000 0.010 0.000 1.295 238 Q CA 0.969 56.790 55.803 0.031 0.000 0.853 238 Q CB -2.044 26.713 28.738 0.031 0.000 1.193 238 Q HN 0.911 nan 8.270 nan 0.000 0.461 239 I N -3.606 116.952 120.570 -0.020 0.000 3.067 239 I HA 0.743 4.916 4.170 0.006 0.000 0.312 239 I C -0.609 175.449 176.117 -0.098 0.000 1.073 239 I CA -1.342 59.913 61.300 -0.076 0.000 1.016 239 I CB 1.509 39.428 38.000 -0.135 0.000 1.227 239 I HN 0.004 nan 8.210 nan 0.000 0.456 240 L N 3.238 124.363 121.223 -0.164 0.000 2.385 240 L HA 0.656 5.000 4.340 0.006 0.000 0.273 240 L C -2.361 174.295 176.870 -0.357 0.000 0.990 240 L CA -1.607 53.066 54.840 -0.278 0.000 0.821 240 L CB 2.223 44.202 42.059 -0.133 0.000 1.279 240 L HN 0.531 nan 8.230 nan 0.000 0.412 241 P HA 0.157 nan 4.420 nan 0.000 0.277 241 P C -0.661 176.485 177.300 -0.257 0.000 1.271 241 P CA -0.349 62.529 63.100 -0.370 0.000 0.795 241 P CB 1.515 32.946 31.700 -0.449 0.000 1.101 242 D N -0.631 119.654 120.400 -0.193 0.000 2.240 242 D HA 0.151 4.795 4.640 0.006 0.000 0.206 242 D C 0.988 177.197 176.300 -0.151 0.000 0.963 242 D CA 1.112 55.007 54.000 -0.176 0.000 0.863 242 D CB 0.532 41.205 40.800 -0.212 0.000 0.973 242 D HN 0.328 nan 8.370 nan 0.000 0.501 246 S N 0.400 116.205 115.700 0.175 0.000 2.541 246 S HA 0.977 5.451 4.470 0.006 0.000 0.271 246 S C -0.637 174.099 174.600 0.227 0.000 1.133 246 S CA 0.283 58.627 58.200 0.240 0.000 0.876 246 S CB 1.294 64.677 63.200 0.305 0.000 1.105 246 S HN 2.066 nan 8.310 nan 0.000 0.470 247 A N 2.848 125.796 122.820 0.214 0.000 4.028 247 A HA 0.771 5.095 4.320 0.006 0.000 0.281 247 A C 0.137 177.806 177.584 0.142 0.000 1.061 247 A CA 0.165 52.310 52.037 0.179 0.000 0.580 247 A CB -0.440 18.658 19.000 0.164 0.000 1.662 247 A HN 0.964 nan 8.150 nan 0.000 0.781 248 K N -2.402 118.067 120.400 0.115 0.000 4.289 248 K HA -0.361 3.962 4.320 0.006 0.000 0.230 248 K C 1.586 178.214 176.600 0.047 0.000 0.717 248 K CA 1.899 58.237 56.287 0.085 0.000 0.703 248 K CB -1.734 30.821 32.500 0.092 0.000 0.779 248 K HN 1.638 nan 8.250 nan 0.000 0.801 249 A N 1.021 123.860 122.820 0.031 0.000 2.172 249 A HA -0.062 4.261 4.320 0.006 0.000 0.216 249 A C 1.915 179.437 177.584 -0.102 0.000 1.154 249 A CA 1.652 53.667 52.037 -0.037 0.000 0.701 249 A CB -0.313 18.680 19.000 -0.010 0.000 0.789 249 A HN 0.403 nan 8.150 nan 0.000 0.465 250 L N -0.405 120.806 121.223 -0.021 0.000 2.129 250 L HA -0.084 4.260 4.340 0.006 0.000 0.212 250 L C 1.939 178.779 176.870 -0.050 0.000 1.087 250 L CA 2.296 57.120 54.840 -0.027 0.000 0.757 250 L CB -0.486 41.656 42.059 0.138 0.000 0.896 250 L HN 0.271 nan 8.230 nan 0.000 0.434 251 G N -3.845 104.953 108.800 -0.004 0.000 3.192 251 G HA2 0.023 3.986 3.960 0.006 0.000 0.239 251 G HA3 0.023 3.986 3.960 0.006 0.000 0.239 251 G C 0.764 175.685 174.900 0.036 0.000 1.084 251 G CA 0.448 45.576 45.100 0.047 0.000 0.784 251 G HN 0.333 nan 8.290 nan 0.000 0.540 252 C N 0.094 119.323 119.300 -0.118 0.000 3.989 252 C HA -0.092 4.371 4.460 0.006 0.000 0.297 252 C C 2.046 176.987 174.990 -0.082 0.000 1.435 252 C CA 0.869 59.736 59.018 -0.251 0.000 2.040 252 C CB -1.756 25.552 27.740 -0.720 0.000 1.308 252 C HN 1.531 nan 8.230 nan 0.000 0.704 253 G N -1.817 107.010 108.800 0.045 0.000 2.428 253 G HA2 -0.155 3.808 3.960 0.006 0.000 0.199 253 G HA3 -0.155 3.808 3.960 0.006 0.000 0.199 253 G C -0.003 174.982 174.900 0.143 0.000 1.005 253 G CA -0.035 45.136 45.100 0.118 0.000 0.671 253 G HN 0.612 nan 8.290 nan 0.000 0.485 254 L N 2.142 123.465 121.223 0.167 0.000 2.395 254 L HA 0.538 4.882 4.340 0.006 0.000 0.269 254 L C 0.563 177.491 176.870 0.096 0.000 1.133 254 L CA -0.522 54.393 54.840 0.125 0.000 0.812 254 L CB 1.516 43.650 42.059 0.125 0.000 1.125 254 L HN 0.101 nan 8.230 nan 0.000 0.452 255 S N 2.267 118.014 115.700 0.079 0.000 2.503 255 S HA 0.316 4.789 4.470 0.006 0.000 0.317 255 S C -0.283 174.368 174.600 0.085 0.000 1.162 255 S CA -0.202 58.046 58.200 0.080 0.000 1.124 255 S CB 0.164 63.406 63.200 0.069 0.000 1.207 255 S HN 0.380 nan 8.310 nan 0.000 0.538 256 V N 2.867 122.844 119.914 0.105 0.000 3.048 256 V HA 0.921 5.045 4.120 0.006 0.000 0.303 256 V C -0.274 175.931 176.094 0.185 0.000 1.214 256 V CA -0.177 62.202 62.300 0.131 0.000 0.984 256 V CB 2.191 34.064 31.823 0.083 0.000 1.054 256 V HN 0.789 nan 8.190 nan 0.000 0.430 257 G N 2.845 111.798 108.800 0.255 0.000 2.690 257 G HA2 1.020 4.983 3.960 0.006 0.000 0.291 257 G HA3 1.020 4.983 3.960 0.006 0.000 0.291 257 G C -1.176 173.933 174.900 0.348 0.000 1.403 257 G CA -0.179 45.083 45.100 0.271 0.000 0.864 257 G HN 1.730 nan 8.290 nan 0.000 0.480 258 A N -0.486 122.500 122.820 0.275 0.000 2.594 258 A HA 0.836 5.159 4.320 0.006 0.000 0.295 258 A C -1.429 176.256 177.584 0.168 0.000 1.071 258 A CA -0.752 51.384 52.037 0.164 0.000 0.685 258 A CB 1.240 20.240 19.000 0.000 0.000 1.285 258 A HN 1.921 nan 8.150 nan 0.000 0.405 259 F N 0.274 120.235 119.950 0.019 0.000 2.507 259 F HA 0.805 5.335 4.527 0.005 0.000 0.325 259 F C -0.996 174.795 175.800 -0.016 0.000 1.116 259 F CA -1.114 56.865 58.000 -0.035 0.000 0.930 259 F CB 1.538 40.478 39.000 -0.100 0.000 1.146 259 F HN 0.295 nan 8.300 nan 0.000 0.447 260 V N 5.607 125.530 119.914 0.014 0.000 2.555 260 V HA 0.597 4.721 4.120 0.006 0.000 0.302 260 V C 0.083 176.187 176.094 0.016 0.000 1.038 260 V CA -0.870 61.404 62.300 -0.045 0.000 0.887 260 V CB 1.684 33.442 31.823 -0.108 0.000 0.991 260 V HN 0.924 nan 8.190 nan 0.000 0.434 261 I N 1.470 122.066 120.570 0.044 0.000 2.646 261 I HA 0.730 4.903 4.170 0.006 0.000 0.299 261 I C -0.232 175.883 176.117 -0.002 0.000 1.036 261 I CA -0.769 60.547 61.300 0.027 0.000 1.074 261 I CB 2.333 40.378 38.000 0.076 0.000 1.258 261 I HN 0.684 nan 8.210 nan 0.000 0.430 262 N N 3.391 122.069 118.700 -0.036 0.000 2.327 262 N HA 0.066 4.810 4.740 0.006 0.000 0.257 262 N C 0.550 176.055 175.510 -0.007 0.000 1.281 262 N CA -0.223 52.805 53.050 -0.036 0.000 0.942 262 N CB 0.423 38.874 38.487 -0.061 0.000 1.199 262 N HN 0.808 nan 8.380 nan 0.000 0.532 263 Q N -0.235 119.561 119.800 -0.006 0.000 2.119 263 Q HA -0.125 4.218 4.340 0.006 0.000 0.201 263 Q C 1.722 177.741 176.000 0.031 0.000 0.972 263 Q CA 1.785 57.594 55.803 0.011 0.000 0.847 263 Q CB -0.249 28.491 28.738 0.003 0.000 0.903 263 Q HN 0.753 nan 8.270 nan 0.000 0.433 264 K N -0.908 119.509 120.400 0.027 0.000 2.009 264 K HA -0.139 4.184 4.320 0.006 0.000 0.210 264 K C 1.811 178.500 176.600 0.148 0.000 1.049 264 K CA 1.715 58.044 56.287 0.070 0.000 0.929 264 K CB -0.168 32.359 32.500 0.045 0.000 0.714 264 K HN 0.156 nan 8.250 nan 0.000 0.440 265 V N 1.227 121.183 119.914 0.070 0.000 2.343 265 V HA -0.230 3.893 4.120 0.006 0.000 0.247 265 V C 2.452 178.640 176.094 0.156 0.000 1.051 265 V CA 1.948 64.308 62.300 0.101 0.000 1.036 265 V CB -0.731 31.047 31.823 -0.076 0.000 0.654 265 V HN 0.531 nan 8.190 nan 0.000 0.451 266 A N -0.473 122.407 122.820 0.100 0.000 1.940 266 A HA -0.210 4.114 4.320 0.006 0.000 0.219 266 A C 2.444 180.080 177.584 0.087 0.000 1.176 266 A CA 2.285 54.383 52.037 0.102 0.000 0.631 266 A CB -0.608 18.439 19.000 0.077 0.000 0.814 266 A HN 0.511 nan 8.150 nan 0.000 0.446 267 S N -0.144 115.604 115.700 0.079 0.000 2.453 267 S HA -0.060 4.413 4.470 0.006 0.000 0.231 267 S C 1.166 175.792 174.600 0.043 0.000 1.005 267 S CA 1.339 59.571 58.200 0.053 0.000 0.949 267 S CB -0.260 62.964 63.200 0.041 0.000 0.774 267 S HN 0.780 nan 8.310 nan 0.000 0.510 268 N N -0.024 118.719 118.700 0.073 0.000 2.184 268 N HA 0.116 4.860 4.740 0.006 0.000 0.206 268 N C 1.236 176.757 175.510 0.018 0.000 1.151 268 N CA 0.423 53.469 53.050 -0.006 0.000 0.878 268 N CB 0.721 39.114 38.487 -0.157 0.000 1.014 268 N HN 0.344 nan 8.380 nan 0.000 0.512 269 S N -0.714 115.044 115.700 0.098 0.000 2.613 269 S HA 0.265 4.739 4.470 0.006 0.000 0.235 269 S C 0.345 174.980 174.600 0.058 0.000 1.073 269 S CA -0.389 57.865 58.200 0.090 0.000 0.899 269 S CB 0.225 63.501 63.200 0.127 0.000 0.818 269 S HN -0.016 nan 8.310 nan 0.000 0.484 270 L N 2.987 124.250 121.223 0.066 0.000 2.349 270 L HA 0.429 4.772 4.340 0.006 0.000 0.275 270 L C 0.291 177.184 176.870 0.038 0.000 1.115 270 L CA -0.428 54.447 54.840 0.059 0.000 0.820 270 L CB 0.691 42.796 42.059 0.077 0.000 1.135 270 L HN 0.253 nan 8.230 nan 0.000 0.445 271 E N 1.745 121.963 120.200 0.030 0.000 2.322 271 E HA 0.373 4.727 4.350 0.006 0.000 0.257 271 E C -0.196 176.414 176.600 0.018 0.000 1.155 271 E CA -0.674 55.741 56.400 0.025 0.000 0.936 271 E CB 0.905 30.620 29.700 0.026 0.000 1.130 271 E HN 0.586 nan 8.360 nan 0.000 0.465 272 A N -0.035 122.795 122.820 0.017 0.000 2.522 272 A HA 0.418 4.741 4.320 0.006 0.000 0.256 272 A C 1.084 178.678 177.584 0.016 0.000 1.086 272 A CA 0.989 53.035 52.037 0.015 0.000 0.763 272 A CB -0.643 18.365 19.000 0.014 0.000 1.024 272 A HN 0.702 nan 8.150 nan 0.000 0.502 273 G N 2.073 110.882 108.800 0.017 0.000 2.380 273 G HA2 -0.176 3.787 3.960 0.006 0.000 0.197 273 G HA3 -0.176 3.787 3.960 0.006 0.000 0.197 273 G C 0.105 175.009 174.900 0.008 0.000 1.001 273 G CA 0.184 45.296 45.100 0.021 0.000 0.668 273 G HN 1.116 nan 8.290 nan 0.000 0.483 274 D N 1.124 121.512 120.400 -0.019 0.000 2.586 274 D HA 0.228 4.871 4.640 0.006 0.000 0.234 274 D C 1.631 177.893 176.300 -0.062 0.000 1.132 274 D CA 0.682 54.627 54.000 -0.092 0.000 0.860 274 D CB 0.255 41.022 40.800 -0.054 0.000 1.159 274 D HN 0.682 nan 8.370 nan 0.000 0.490 275 H N 2.496 121.589 119.070 0.038 0.000 2.547 275 H HA 0.213 4.772 4.556 0.005 0.000 0.272 275 H C 1.710 177.066 175.328 0.047 0.000 0.989 275 H CA 0.397 56.472 56.048 0.045 0.000 1.214 275 H CB -0.045 29.746 29.762 0.048 0.000 1.389 275 H HN 0.554 nan 8.280 nan 0.000 0.577 276 G N -0.616 108.212 108.800 0.047 0.000 2.179 276 G HA2 -0.340 3.623 3.960 0.006 0.000 0.260 276 G HA3 -0.340 3.623 3.960 0.006 0.000 0.260 276 G C 0.518 175.485 174.900 0.111 0.000 0.977 276 G CA 0.551 45.685 45.100 0.058 0.000 0.641 276 G HN 0.765 nan 8.290 nan 0.000 0.533 277 S N -0.982 114.918 115.700 0.333 0.000 2.768 277 S HA 0.754 5.227 4.470 0.006 0.000 0.300 277 S C 0.792 175.478 174.600 0.144 0.000 1.122 277 S CA 0.579 58.946 58.200 0.279 0.000 0.995 277 S CB 0.955 64.381 63.200 0.375 0.000 1.195 277 S HN 0.518 nan 8.310 nan 0.000 0.547 278 T N 2.224 116.823 114.554 0.075 0.000 2.930 278 T HA 0.201 4.554 4.350 0.006 0.000 0.306 278 T C -0.503 174.243 174.700 0.077 0.000 1.045 278 T CA 0.336 62.407 62.100 -0.049 0.000 1.134 278 T CB -0.177 68.707 68.868 0.027 0.000 0.961 278 T HN 0.520 nan 8.240 nan 0.000 0.545 279 Y N 1.424 121.574 120.300 -0.250 0.000 2.453 279 Y HA 0.566 5.119 4.550 0.006 0.000 0.326 279 Y C 0.637 176.580 175.900 0.071 0.000 1.186 279 Y CA -0.159 57.917 58.100 -0.040 0.000 1.200 279 Y CB 0.624 39.105 38.460 0.035 0.000 1.247 279 Y HN 1.023 nan 8.280 nan 0.000 0.482 280 G N 1.158 109.727 108.800 -0.385 0.000 2.804 280 G HA2 0.291 4.254 3.960 0.006 0.000 0.230 280 G HA3 0.291 4.254 3.960 0.006 0.000 0.230 280 G C 0.079 175.016 174.900 0.061 0.000 1.386 280 G CA -0.153 44.738 45.100 -0.348 0.000 0.875 280 G HN 2.513 nan 8.290 nan 0.000 0.557 281 G N -1.331 107.523 108.800 0.090 0.000 2.756 281 G HA2 0.461 4.425 3.960 0.006 0.000 0.678 281 G HA3 0.461 4.425 3.960 0.006 0.000 0.678 281 G C -0.455 174.418 174.900 -0.045 0.000 1.349 281 G CA 0.538 45.651 45.100 0.022 0.000 0.847 281 G HN 2.974 nan 8.290 nan 0.000 0.548 282 N N -1.240 117.407 118.700 -0.088 0.000 2.610 282 N HA 0.758 5.501 4.740 0.006 0.000 0.264 282 N C -2.125 173.331 175.510 -0.090 0.000 1.348 282 N CA -1.311 51.699 53.050 -0.067 0.000 0.819 282 N CB 1.867 40.365 38.487 0.019 0.000 1.521 282 N HN 0.245 nan 8.380 nan 0.000 0.497 283 P HA -0.094 nan 4.420 nan 0.000 0.217 283 P C 1.349 178.609 177.300 -0.066 0.000 1.150 283 P CA 0.471 63.532 63.100 -0.066 0.000 0.832 283 P CB 0.193 31.863 31.700 -0.050 0.000 0.787 284 L N 0.463 121.657 121.223 -0.048 0.000 1.976 284 L HA -0.135 4.208 4.340 0.006 0.000 0.209 284 L C 2.267 179.096 176.870 -0.068 0.000 1.071 284 L CA 1.938 56.747 54.840 -0.052 0.000 0.746 284 L CB -1.448 40.593 42.059 -0.030 0.000 0.890 284 L HN -0.089 nan 8.230 nan 0.000 0.432 285 V N -3.419 116.454 119.914 -0.068 0.000 2.515 285 V HA -0.229 3.895 4.120 0.006 0.000 0.250 285 V C 2.372 178.386 176.094 -0.134 0.000 1.058 285 V CA 1.691 63.948 62.300 -0.072 0.000 1.064 285 V CB -1.599 30.192 31.823 -0.054 0.000 0.675 285 V HN 0.564 nan 8.190 nan 0.000 0.461 286 C N 1.069 120.243 119.300 -0.210 0.000 2.435 286 C HA 0.189 4.653 4.460 0.006 0.000 0.279 286 C C 3.317 178.241 174.990 -0.110 0.000 1.321 286 C CA 0.857 59.717 59.018 -0.264 0.000 1.752 286 C CB -1.455 26.086 27.740 -0.332 0.000 1.959 286 C HN 0.718 nan 8.230 nan 0.000 0.500 287 A N 1.027 123.798 122.820 -0.081 0.000 1.940 287 A HA 0.013 4.336 4.320 0.006 0.000 0.219 287 A C 2.380 179.946 177.584 -0.030 0.000 1.176 287 A CA 2.130 54.138 52.037 -0.050 0.000 0.631 287 A CB -1.163 17.798 19.000 -0.065 0.000 0.814 287 A HN 0.548 nan 8.150 nan 0.000 0.446 288 G N -0.570 108.209 108.800 -0.036 0.000 2.421 288 G HA2 -0.111 3.853 3.960 0.006 0.000 0.216 288 G HA3 -0.111 3.853 3.960 0.006 0.000 0.216 288 G C 1.521 176.520 174.900 0.165 0.000 1.171 288 G CA 1.211 46.349 45.100 0.065 0.000 0.775 288 G HN 0.316 nan 8.290 nan 0.000 0.543 289 V N 1.692 121.648 119.914 0.069 0.000 2.287 289 V HA -0.231 3.893 4.120 0.006 0.000 0.248 289 V C 2.705 178.911 176.094 0.187 0.000 1.053 289 V CA 1.970 64.326 62.300 0.092 0.000 1.027 289 V CB -0.504 31.382 31.823 0.105 0.000 0.646 289 V HN 0.332 nan 8.190 nan 0.000 0.447 290 N N 0.479 119.274 118.700 0.159 0.000 2.104 290 N HA -0.149 4.595 4.740 0.006 0.000 0.190 290 N C 1.908 177.518 175.510 0.167 0.000 1.024 290 N CA 1.720 54.877 53.050 0.179 0.000 0.853 290 N CB -0.524 38.016 38.487 0.089 0.000 1.008 290 N HN 0.510 nan 8.380 nan 0.000 0.424 291 A N 0.998 123.902 122.820 0.140 0.000 1.883 291 A HA -0.108 4.215 4.320 0.006 0.000 0.217 291 A C 2.561 180.222 177.584 0.129 0.000 1.186 291 A CA 1.524 53.664 52.037 0.171 0.000 0.624 291 A CB -0.891 18.252 19.000 0.238 0.000 0.822 291 A HN 0.100 nan 8.150 nan 0.000 0.444 292 V N -1.078 118.847 119.914 0.017 0.000 2.252 292 V HA -0.297 3.826 4.120 0.006 0.000 0.249 292 V C 2.342 178.171 176.094 -0.443 0.000 1.056 292 V CA 2.356 64.443 62.300 -0.355 0.000 1.022 292 V CB -1.125 30.321 31.823 -0.628 0.000 0.641 292 V HN 0.543 nan 8.190 nan 0.000 0.445 293 F N 0.639 120.467 119.950 -0.202 0.000 2.126 293 F HA -0.170 4.361 4.527 0.005 0.000 0.299 293 F C 2.480 178.315 175.800 0.058 0.000 1.096 293 F CA 1.950 59.901 58.000 -0.082 0.000 1.255 293 F CB -0.614 38.347 39.000 -0.066 0.000 0.997 293 F HN 0.217 nan 8.300 nan 0.000 0.479 294 E N 0.122 120.459 120.200 0.230 0.000 2.072 294 E HA -0.175 4.179 4.350 0.006 0.000 0.191 294 E C 2.298 179.004 176.600 0.175 0.000 0.985 294 E CA 1.374 57.884 56.400 0.183 0.000 0.801 294 E CB -0.265 29.518 29.700 0.139 0.000 0.750 294 E HN 0.404 nan 8.360 nan 0.000 0.452 295 I N 0.228 120.892 120.570 0.156 0.000 2.286 295 I HA -0.210 3.964 4.170 0.006 0.000 0.245 295 I C 2.012 178.267 176.117 0.230 0.000 1.104 295 I CA 0.952 62.343 61.300 0.152 0.000 1.397 295 I CB -0.227 37.798 38.000 0.042 0.000 1.072 295 I HN 0.088 nan 8.210 nan 0.000 0.417 296 F N 1.287 121.223 119.950 -0.023 0.000 2.120 296 F HA -0.318 4.213 4.527 0.006 0.000 0.300 296 F C 2.710 178.515 175.800 0.008 0.000 1.095 296 F CA 1.353 59.330 58.000 -0.037 0.000 1.249 296 F CB -0.143 38.849 39.000 -0.012 0.000 0.995 296 F HN 0.012 nan 8.300 nan 0.000 0.480 297 K N 0.664 121.232 120.400 0.280 0.000 2.007 297 K HA -0.212 4.112 4.320 0.006 0.000 0.206 297 K C 2.050 178.715 176.600 0.110 0.000 1.047 297 K CA 1.517 57.914 56.287 0.183 0.000 0.937 297 K CB -0.253 32.364 32.500 0.196 0.000 0.718 297 K HN 0.200 nan 8.250 nan 0.000 0.438 298 E N 0.639 120.908 120.200 0.115 0.000 2.051 298 E HA -0.196 4.158 4.350 0.006 0.000 0.192 298 E C 1.046 177.684 176.600 0.064 0.000 0.991 298 E CA 1.389 57.842 56.400 0.087 0.000 0.799 298 E CB 0.148 29.909 29.700 0.101 0.000 0.748 298 E HN 0.388 nan 8.360 nan 0.000 0.449 299 E N 0.192 120.431 120.200 0.065 0.000 2.476 299 E HA 0.010 4.363 4.350 0.006 0.000 0.191 299 E C -0.495 176.088 176.600 -0.028 0.000 1.064 299 E CA -0.058 56.362 56.400 0.033 0.000 0.866 299 E CB 0.182 29.920 29.700 0.063 0.000 0.952 299 E HN 0.147 nan 8.360 nan 0.000 0.492 300 K N 0.858 121.237 120.400 -0.036 0.000 3.419 300 K HA -0.198 4.126 4.320 0.006 0.000 0.272 300 K C 0.631 177.122 176.600 -0.182 0.000 0.973 300 K CA -0.105 56.131 56.287 -0.085 0.000 0.749 300 K CB -0.868 31.597 32.500 -0.059 0.000 1.403 300 K HN 0.210 nan 8.250 nan 0.000 0.456 301 I N 0.154 120.549 120.570 -0.291 0.000 2.286 301 I HA -0.224 3.949 4.170 0.006 0.000 0.245 301 I C 2.305 178.098 176.117 -0.540 0.000 1.104 301 I CA 1.343 62.343 61.300 -0.501 0.000 1.397 301 I CB -0.660 36.769 38.000 -0.952 0.000 1.072 301 I HN 0.402 nan 8.210 nan 0.000 0.417 302 L N 0.451 121.365 121.223 -0.516 0.000 2.012 302 L HA -0.249 4.094 4.340 0.006 0.000 0.210 302 L C 2.581 179.255 176.870 -0.327 0.000 1.073 302 L CA 1.760 56.327 54.840 -0.455 0.000 0.748 302 L CB -0.707 41.085 42.059 -0.445 0.000 0.891 302 L HN 0.349 nan 8.230 nan 0.000 0.431 303 E N 0.776 120.829 120.200 -0.245 0.000 2.085 303 E HA -0.298 4.055 4.350 0.006 0.000 0.194 303 E C 1.935 178.432 176.600 -0.172 0.000 0.994 303 E CA 1.783 58.082 56.400 -0.169 0.000 0.801 303 E CB -0.062 29.567 29.700 -0.119 0.000 0.743 303 E HN 0.385 nan 8.360 nan 0.000 0.453 304 N N -0.086 118.491 118.700 -0.205 0.000 2.069 304 N HA -0.160 4.583 4.740 0.006 0.000 0.191 304 N C 1.785 177.146 175.510 -0.248 0.000 1.031 304 N CA 1.730 54.674 53.050 -0.177 0.000 0.852 304 N CB -0.138 38.249 38.487 -0.167 0.000 1.018 304 N HN 0.070 nan 8.380 nan 0.000 0.423 305 V N 1.027 120.652 119.914 -0.481 0.000 2.343 305 V HA -0.200 3.924 4.120 0.006 0.000 0.247 305 V C 1.942 177.830 176.094 -0.343 0.000 1.051 305 V CA 1.590 63.413 62.300 -0.796 0.000 1.036 305 V CB -0.651 30.612 31.823 -0.933 0.000 0.654 305 V HN 0.442 nan 8.190 nan 0.000 0.451 306 N N 0.137 118.704 118.700 -0.222 0.000 2.244 306 N HA -0.171 4.573 4.740 0.006 0.000 0.183 306 N C 1.865 177.357 175.510 -0.031 0.000 1.016 306 N CA 1.285 54.279 53.050 -0.094 0.000 0.866 306 N CB -0.237 38.199 38.487 -0.086 0.000 0.980 306 N HN 0.521 nan 8.380 nan 0.000 0.430 307 K N 0.754 121.130 120.400 -0.040 0.000 2.103 307 K HA 0.057 4.381 4.320 0.006 0.000 0.204 307 K C 1.672 178.309 176.600 0.062 0.000 1.052 307 K CA 0.684 56.972 56.287 0.000 0.000 0.945 307 K CB 0.147 32.634 32.500 -0.021 0.000 0.722 307 K HN 0.096 nan 8.250 nan 0.000 0.443 308 L N -0.367 120.933 121.223 0.128 0.000 2.556 308 L HA 0.037 4.380 4.340 0.006 0.000 0.226 308 L C 1.861 178.935 176.870 0.339 0.000 1.089 308 L CA 0.155 55.147 54.840 0.254 0.000 0.864 308 L CB 0.189 42.469 42.059 0.368 0.000 1.067 308 L HN 0.142 nan 8.230 nan 0.000 0.477 309 T N 0.935 115.683 114.554 0.323 0.000 2.720 309 T HA -0.109 4.244 4.350 0.006 0.000 0.268 309 T C -0.631 174.165 174.700 0.160 0.000 1.037 309 T CA 1.472 63.743 62.100 0.286 0.000 1.144 309 T CB -0.818 68.168 68.868 0.196 0.000 0.864 309 T HN 0.189 nan 8.240 nan 0.000 0.444 310 P HA -0.072 nan 4.420 nan 0.000 0.217 310 P C 0.971 178.340 177.300 0.114 0.000 1.150 310 P CA 0.848 64.006 63.100 0.097 0.000 0.832 310 P CB -0.088 31.666 31.700 0.091 0.000 0.787 311 Y N 0.066 120.382 120.300 0.027 0.000 2.242 311 Y HA -0.114 4.439 4.550 0.006 0.000 0.291 311 Y C 2.094 177.986 175.900 -0.013 0.000 1.137 311 Y CA 0.925 59.030 58.100 0.008 0.000 1.181 311 Y CB -0.942 37.529 38.460 0.018 0.000 0.989 311 Y HN -0.216 nan 8.280 nan 0.000 0.527 312 L N 0.611 121.855 121.223 0.035 0.000 2.017 312 L HA -0.183 4.161 4.340 0.006 0.000 0.208 312 L C 2.046 178.815 176.870 -0.167 0.000 1.073 312 L CA 2.061 56.847 54.840 -0.091 0.000 0.745 312 L CB -0.874 41.139 42.059 -0.077 0.000 0.894 312 L HN 0.259 nan 8.230 nan 0.000 0.432 313 E N -0.918 119.225 120.200 -0.097 0.000 2.077 313 E HA -0.299 4.054 4.350 0.006 0.000 0.193 313 E C 2.125 178.639 176.600 -0.143 0.000 0.989 313 E CA 1.336 57.670 56.400 -0.110 0.000 0.800 313 E CB -0.219 29.452 29.700 -0.047 0.000 0.746 313 E HN 0.643 nan 8.360 nan 0.000 0.452 314 Q N 0.618 120.332 119.800 -0.144 0.000 2.061 314 Q HA -0.189 4.155 4.340 0.006 0.000 0.204 314 Q C 2.155 178.010 176.000 -0.242 0.000 0.984 314 Q CA 1.891 57.593 55.803 -0.169 0.000 0.846 314 Q CB 0.045 28.690 28.738 -0.155 0.000 0.902 314 Q HN 0.096 nan 8.270 nan 0.000 0.421 315 S N 0.560 116.043 115.700 -0.361 0.000 2.383 315 S HA -0.080 4.394 4.470 0.006 0.000 0.227 315 S C 1.878 176.324 174.600 -0.257 0.000 1.026 315 S CA 0.904 58.890 58.200 -0.357 0.000 0.981 315 S CB -0.146 62.780 63.200 -0.458 0.000 0.818 315 S HN 0.354 nan 8.310 nan 0.000 0.472 316 L N 1.246 122.303 121.223 -0.276 0.000 2.093 316 L HA -0.101 4.242 4.340 0.006 0.000 0.208 316 L C 1.976 178.743 176.870 -0.171 0.000 1.085 316 L CA 0.981 55.657 54.840 -0.274 0.000 0.755 316 L CB -0.580 41.251 42.059 -0.380 0.000 0.904 316 L HN 0.179 nan 8.230 nan 0.000 0.435 317 D N 0.084 120.394 120.400 -0.150 0.000 2.178 317 D HA -0.166 4.478 4.640 0.006 0.000 0.202 317 D C 2.063 178.305 176.300 -0.097 0.000 0.974 317 D CA 0.969 54.905 54.000 -0.106 0.000 0.841 317 D CB 0.033 40.779 40.800 -0.091 0.000 0.953 317 D HN 0.376 nan 8.370 nan 0.000 0.478 318 E N 0.033 120.165 120.200 -0.113 0.000 2.106 318 E HA -0.073 4.280 4.350 0.006 0.000 0.192 318 E C 2.241 178.793 176.600 -0.081 0.000 0.984 318 E CA 0.382 56.721 56.400 -0.101 0.000 0.806 318 E CB 0.031 29.665 29.700 -0.110 0.000 0.750 318 E HN 0.272 nan 8.360 nan 0.000 0.458 319 L N 0.556 121.751 121.223 -0.046 0.000 2.093 319 L HA -0.143 4.200 4.340 0.006 0.000 0.208 319 L C 2.395 179.301 176.870 0.059 0.000 1.085 319 L CA 0.751 55.631 54.840 0.067 0.000 0.755 319 L CB -0.324 41.782 42.059 0.079 0.000 0.904 319 L HN 0.174 nan 8.230 nan 0.000 0.435 320 I N 0.376 120.933 120.570 -0.022 0.000 2.208 320 I HA -0.338 3.836 4.170 0.006 0.000 0.245 320 I C 2.296 178.366 176.117 -0.077 0.000 1.097 320 I CA 1.692 62.965 61.300 -0.045 0.000 1.363 320 I CB -0.344 37.625 38.000 -0.052 0.000 1.051 320 I HN 0.380 nan 8.210 nan 0.000 0.413 321 N N 0.917 119.560 118.700 -0.095 0.000 2.188 321 N HA -0.191 4.553 4.740 0.006 0.000 0.184 321 N C 1.697 177.091 175.510 -0.194 0.000 1.018 321 N CA 1.303 54.281 53.050 -0.120 0.000 0.858 321 N CB 0.058 38.481 38.487 -0.107 0.000 0.989 321 N HN 0.319 nan 8.380 nan 0.000 0.426 322 E N -1.608 118.423 120.200 -0.282 0.000 2.285 322 E HA -0.008 4.346 4.350 0.006 0.000 0.194 322 E C -0.510 175.571 176.600 -0.865 0.000 0.997 322 E CA 0.498 56.546 56.400 -0.586 0.000 0.845 322 E CB 0.166 29.413 29.700 -0.756 0.000 0.782 322 E HN 0.299 nan 8.360 nan 0.000 0.491 323 F N 0.174 119.964 119.950 -0.267 0.000 2.496 323 F HA 0.153 4.684 4.527 0.006 0.000 0.341 323 F C 0.648 176.140 175.800 -0.514 0.000 1.134 323 F CA -1.097 56.605 58.000 -0.497 0.000 0.968 323 F CB 1.571 40.069 39.000 -0.837 0.000 1.205 323 F HN -0.243 nan 8.300 nan 0.000 0.436 324 D N 2.465 122.755 120.400 -0.184 0.000 2.190 324 D HA -0.259 4.384 4.640 0.006 0.000 0.200 324 D C 1.903 178.179 176.300 -0.040 0.000 0.992 324 D CA 1.924 55.882 54.000 -0.070 0.000 0.854 324 D CB -0.017 40.806 40.800 0.038 0.000 0.936 324 D HN 0.457 nan 8.370 nan 0.000 0.462 325 F N -0.813 119.190 119.950 0.088 0.000 2.780 325 F HA 0.287 4.818 4.527 0.006 0.000 0.299 325 F C 0.451 176.258 175.800 0.012 0.000 1.146 325 F CA -0.988 57.031 58.000 0.031 0.000 1.428 325 F CB -1.142 37.859 39.000 0.002 0.000 1.115 325 F HN -0.154 nan 8.300 nan 0.000 0.583 326 C N 3.324 122.516 119.300 -0.178 0.000 2.303 326 C HA 0.331 4.794 4.460 0.006 0.000 0.341 326 C C 1.522 176.498 174.990 -0.024 0.000 1.244 326 C CA -0.723 58.260 59.018 -0.058 0.000 1.765 326 C CB 0.530 28.208 27.740 -0.102 0.000 2.379 326 C HN 0.356 nan 8.230 nan 0.000 0.530 327 K N 1.903 122.310 120.400 0.012 0.000 2.159 327 K HA 0.234 4.557 4.320 0.006 0.000 0.210 327 K C 0.136 176.734 176.600 -0.003 0.000 1.026 327 K CA 0.906 57.197 56.287 0.008 0.000 0.959 327 K CB 0.020 32.533 32.500 0.020 0.000 0.890 327 K HN 0.595 nan 8.250 nan 0.000 0.459 328 K N 0.714 121.115 120.400 0.003 0.000 2.501 328 K HA 0.335 4.658 4.320 0.006 0.000 0.252 328 K C -0.768 175.832 176.600 0.001 0.000 0.934 328 K CA -0.628 55.657 56.287 -0.003 0.000 0.797 328 K CB 3.141 35.640 32.500 -0.002 0.000 1.270 328 K HN -0.056 nan 8.250 nan 0.000 0.431 329 R N 2.554 123.047 120.500 -0.012 0.000 2.407 329 R HA 0.379 4.722 4.340 0.006 0.000 0.303 329 R C -1.073 175.225 176.300 -0.005 0.000 0.981 329 R CA -0.453 55.640 56.100 -0.012 0.000 0.905 329 R CB 0.976 31.246 30.300 -0.050 0.000 1.099 329 R HN 0.579 nan 8.270 nan 0.000 0.459 330 K N 1.497 121.903 120.400 0.010 0.000 2.477 330 K HA 0.716 5.039 4.320 0.006 0.000 0.255 330 K C -1.011 175.605 176.600 0.027 0.000 0.952 330 K CA -0.814 55.481 56.287 0.015 0.000 0.826 330 K CB 2.438 34.947 32.500 0.015 0.000 1.331 330 K HN 0.856 nan 8.250 nan 0.000 0.437 331 G N 0.478 109.294 108.800 0.026 0.000 2.320 331 G HA2 0.411 4.375 3.960 0.006 0.000 0.297 331 G HA3 0.411 4.375 3.960 0.006 0.000 0.297 331 G C -2.548 172.366 174.900 0.024 0.000 1.344 331 G CA -0.806 44.317 45.100 0.039 0.000 0.851 331 G HN 0.358 nan 8.290 nan 0.000 0.567 332 L N 0.644 121.886 121.223 0.032 0.000 2.516 332 L HA 0.711 5.054 4.340 0.006 0.000 0.267 332 L C 0.975 177.863 176.870 0.030 0.000 0.957 332 L CA 1.645 56.477 54.840 -0.013 0.000 0.860 332 L CB 1.270 43.304 42.059 -0.041 0.000 1.265 332 L HN 2.649 nan 8.230 nan 0.000 0.403 333 G N 3.085 111.904 108.800 0.032 0.000 2.622 333 G HA2 -0.320 3.644 3.960 0.006 0.000 0.307 333 G HA3 -0.320 3.644 3.960 0.006 0.000 0.307 333 G C 0.049 175.135 174.900 0.311 0.000 1.226 333 G CA 0.567 45.730 45.100 0.105 0.000 0.997 333 G HN 0.528 nan 8.290 nan 0.000 0.551 337 G N 0.583 109.501 108.800 0.197 0.000 2.620 337 G HA2 0.764 4.728 3.960 0.006 0.000 0.301 337 G HA3 0.764 4.728 3.960 0.006 0.000 0.301 337 G C -1.698 173.311 174.900 0.183 0.000 1.347 337 G CA -0.551 44.680 45.100 0.219 0.000 0.971 337 G HN 0.386 nan 8.290 nan 0.000 0.488 338 L N 1.971 123.330 121.223 0.227 0.000 2.404 338 L HA 0.602 4.946 4.340 0.006 0.000 0.272 338 L C 0.245 177.170 176.870 0.092 0.000 0.980 338 L CA -0.719 54.213 54.840 0.152 0.000 0.836 338 L CB 1.910 44.108 42.059 0.232 0.000 1.238 338 L HN 0.649 nan 8.230 nan 0.000 0.408 339 S N 5.159 120.889 115.700 0.050 0.000 2.565 339 S HA 0.653 5.126 4.470 0.006 0.000 0.274 339 S C -0.441 174.183 174.600 0.040 0.000 1.309 339 S CA -0.737 57.481 58.200 0.030 0.000 1.043 339 S CB 1.221 64.428 63.200 0.012 0.000 0.939 339 S HN 0.563 nan 8.310 nan 0.000 0.504 340 L N 1.894 123.137 121.223 0.033 0.000 2.334 340 L HA 0.481 4.824 4.340 0.006 0.000 0.276 340 L C -0.251 176.646 176.870 0.045 0.000 1.014 340 L CA -1.181 53.696 54.840 0.062 0.000 0.815 340 L CB 1.201 43.273 42.059 0.022 0.000 1.268 340 L HN 0.577 nan 8.230 nan 0.000 0.428 341 D N 1.600 122.053 120.400 0.088 0.000 2.443 341 D HA -0.048 4.596 4.640 0.006 0.000 0.234 341 D C 1.042 177.341 176.300 -0.002 0.000 1.172 341 D CA 0.163 54.197 54.000 0.056 0.000 0.878 341 D CB 0.862 41.724 40.800 0.105 0.000 1.204 341 D HN 0.502 nan 8.370 nan 0.000 0.453 342 K N -0.311 120.085 120.400 -0.006 0.000 2.360 342 K HA -0.139 4.184 4.320 0.006 0.000 0.201 342 K C 1.466 178.040 176.600 -0.045 0.000 1.046 342 K CA 1.019 57.291 56.287 -0.025 0.000 0.945 342 K CB -0.200 32.293 32.500 -0.012 0.000 0.750 342 K HN 0.292 nan 8.250 nan 0.000 0.464 343 S N 0.395 116.068 115.700 -0.044 0.000 2.474 343 S HA -0.003 4.471 4.470 0.006 0.000 0.235 343 S C 0.702 175.213 174.600 -0.148 0.000 0.997 343 S CA 0.006 58.166 58.200 -0.065 0.000 0.949 343 S CB -0.093 63.087 63.200 -0.034 0.000 0.766 343 S HN 0.094 nan 8.310 nan 0.000 0.517 344 V N 1.943 121.721 119.914 -0.226 0.000 2.483 344 V HA 0.365 4.489 4.120 0.006 0.000 0.297 344 V C -0.473 175.455 176.094 -0.277 0.000 1.027 344 V CA -1.033 61.037 62.300 -0.384 0.000 0.855 344 V CB 1.919 33.245 31.823 -0.827 0.000 0.995 344 V HN 0.218 nan 8.190 nan 0.000 0.424 345 K N 2.755 123.033 120.400 -0.202 0.000 2.312 345 K HA 0.243 4.567 4.320 0.006 0.000 0.287 345 K C 0.932 177.442 176.600 -0.151 0.000 1.062 345 K CA -0.210 56.005 56.287 -0.120 0.000 0.934 345 K CB 1.871 34.348 32.500 -0.038 0.000 1.027 345 K HN 0.501 nan 8.250 nan 0.000 0.478 346 V N 3.758 123.604 119.914 -0.113 0.000 2.392 346 V HA -0.293 3.830 4.120 0.006 0.000 0.249 346 V C 1.984 178.046 176.094 -0.054 0.000 1.059 346 V CA 2.614 64.852 62.300 -0.103 0.000 1.051 346 V CB -0.337 31.445 31.823 -0.067 0.000 0.658 346 V HN 0.959 nan 8.190 nan 0.000 0.455 347 A N -0.474 122.344 122.820 -0.005 0.000 1.972 347 A HA -0.175 4.149 4.320 0.006 0.000 0.219 347 A C 2.204 179.821 177.584 0.056 0.000 1.169 347 A CA 1.735 53.802 52.037 0.051 0.000 0.635 347 A CB -0.434 18.613 19.000 0.077 0.000 0.810 347 A HN 0.516 nan 8.150 nan 0.000 0.446 348 K N -0.307 120.124 120.400 0.053 0.000 2.103 348 K HA 0.024 4.348 4.320 0.006 0.000 0.204 348 K C 1.940 178.665 176.600 0.208 0.000 1.052 348 K CA 1.114 57.484 56.287 0.139 0.000 0.945 348 K CB -0.879 31.751 32.500 0.218 0.000 0.722 348 K HN 0.354 nan 8.250 nan 0.000 0.443 349 V N 1.860 121.795 119.914 0.034 0.000 2.407 349 V HA -0.199 3.924 4.120 0.006 0.000 0.248 349 V C 2.326 178.429 176.094 0.014 0.000 1.055 349 V CA 1.403 63.703 62.300 -0.001 0.000 1.049 349 V CB -0.400 31.282 31.823 -0.235 0.000 0.662 349 V HN 0.177 nan 8.190 nan 0.000 0.455 350 I N -0.543 120.008 120.570 -0.031 0.000 2.315 350 I HA -0.263 3.910 4.170 0.006 0.000 0.248 350 I C 2.680 178.738 176.117 -0.098 0.000 1.117 350 I CA 1.394 62.641 61.300 -0.089 0.000 1.404 350 I CB -0.297 37.653 38.000 -0.083 0.000 1.071 350 I HN 0.374 nan 8.210 nan 0.000 0.419 351 Q N 0.507 120.291 119.800 -0.026 0.000 2.084 351 Q HA -0.203 4.140 4.340 0.006 0.000 0.202 351 Q C 2.204 178.202 176.000 -0.004 0.000 0.978 351 Q CA 1.189 56.981 55.803 -0.017 0.000 0.844 351 Q CB -0.031 28.727 28.738 0.033 0.000 0.898 351 Q HN 0.340 nan 8.270 nan 0.000 0.426 352 K N 0.246 120.670 120.400 0.039 0.000 2.097 352 K HA -0.103 4.221 4.320 0.006 0.000 0.206 352 K C 2.131 178.739 176.600 0.013 0.000 1.049 352 K CA 0.891 57.197 56.287 0.031 0.000 0.933 352 K CB -0.644 31.904 32.500 0.079 0.000 0.717 352 K HN 0.282 nan 8.250 nan 0.000 0.442 353 C N 1.392 120.693 119.300 0.001 0.000 2.429 353 C HA -0.104 4.359 4.460 0.006 0.000 0.277 353 C C 2.802 177.791 174.990 -0.002 0.000 1.262 353 C CA 0.705 59.712 59.018 -0.017 0.000 1.733 353 C CB -0.755 26.951 27.740 -0.056 0.000 2.010 353 C HN 0.534 nan 8.230 nan 0.000 0.483 354 Q N 0.482 120.267 119.800 -0.024 0.000 2.084 354 Q HA -0.211 4.133 4.340 0.006 0.000 0.202 354 Q C 2.062 178.131 176.000 0.116 0.000 0.978 354 Q CA 1.557 57.394 55.803 0.056 0.000 0.844 354 Q CB -0.223 28.470 28.738 -0.074 0.000 0.898 354 Q HN 0.709 nan 8.270 nan 0.000 0.426 355 E N 0.607 120.830 120.200 0.038 0.000 2.118 355 E HA -0.155 4.199 4.350 0.006 0.000 0.195 355 E C 1.093 177.685 176.600 -0.013 0.000 0.992 355 E CA 0.847 57.253 56.400 0.011 0.000 0.804 355 E CB -0.027 29.670 29.700 -0.005 0.000 0.741 355 E HN 0.306 nan 8.360 nan 0.000 0.458 356 N N -0.163 118.535 118.700 -0.004 0.000 2.362 356 N HA 0.130 4.873 4.740 0.006 0.000 0.204 356 N C -0.198 175.300 175.510 -0.020 0.000 1.166 356 N CA 0.741 53.782 53.050 -0.015 0.000 0.831 356 N CB 0.877 39.362 38.487 -0.004 0.000 1.008 356 N HN 0.136 nan 8.380 nan 0.000 0.472 357 A N -0.274 122.529 122.820 -0.029 0.000 2.869 357 A HA -0.207 4.117 4.320 0.006 0.000 0.280 357 A C -0.292 177.357 177.584 0.108 0.000 1.458 357 A CA 0.413 52.405 52.037 -0.074 0.000 0.776 357 A CB -2.117 16.766 19.000 -0.195 0.000 1.028 357 A HN 0.295 nan 8.150 nan 0.000 0.547 358 L N -0.592 120.719 121.223 0.147 0.000 2.410 358 L HA 0.776 5.119 4.340 0.006 0.000 0.270 358 L C -0.564 176.334 176.870 0.047 0.000 0.983 358 L CA -0.582 54.316 54.840 0.097 0.000 0.822 358 L CB 1.672 43.738 42.059 0.012 0.000 1.285 358 L HN 0.271 nan 8.230 nan 0.000 0.409 359 L N 6.499 127.737 121.223 0.024 0.000 2.276 359 L HA 0.534 4.877 4.340 0.006 0.000 0.286 359 L C -0.638 176.194 176.870 -0.064 0.000 1.024 359 L CA -0.258 54.522 54.840 -0.100 0.000 0.826 359 L CB 0.999 42.978 42.059 -0.133 0.000 1.211 359 L HN 0.553 nan 8.230 nan 0.000 0.422 360 L N 4.322 125.454 121.223 -0.152 0.000 2.279 360 L HA 0.680 5.023 4.340 0.006 0.000 0.262 360 L C -0.079 176.711 176.870 -0.133 0.000 1.019 360 L CA -0.852 53.882 54.840 -0.177 0.000 0.823 360 L CB 2.401 44.273 42.059 -0.313 0.000 1.358 360 L HN 0.539 nan 8.230 nan 0.000 0.432 361 I N -2.275 118.231 120.570 -0.107 0.000 3.457 361 I HA 0.777 4.950 4.170 0.006 0.000 0.307 361 I C -0.371 175.712 176.117 -0.057 0.000 1.138 361 I CA -0.602 60.706 61.300 0.013 0.000 0.974 361 I CB 2.179 40.221 38.000 0.071 0.000 1.324 361 I HN 0.635 nan 8.210 nan 0.000 0.485 362 S N 0.150 115.845 115.700 -0.008 0.000 2.715 362 S HA 0.919 5.393 4.470 0.006 0.000 0.307 362 S C -0.436 174.148 174.600 -0.028 0.000 1.119 362 S CA -0.250 57.929 58.200 -0.035 0.000 0.937 362 S CB 1.542 64.733 63.200 -0.015 0.000 1.150 362 S HN 1.377 nan 8.310 nan 0.000 0.521 363 C N -1.792 117.492 119.300 -0.028 0.000 3.295 363 C HA 0.956 5.420 4.460 0.006 0.000 0.341 363 C C 0.967 175.942 174.990 -0.026 0.000 1.418 363 C CA 0.086 59.089 59.018 -0.025 0.000 1.240 363 C CB 0.269 27.997 27.740 -0.019 0.000 1.562 363 C HN 2.532 nan 8.230 nan 0.000 0.457 364 G N 0.865 109.647 108.800 -0.030 0.000 2.575 364 G HA2 -0.193 3.770 3.960 0.006 0.000 0.267 364 G HA3 -0.193 3.770 3.960 0.006 0.000 0.267 364 G C 0.328 175.212 174.900 -0.028 0.000 1.264 364 G CA 0.869 45.943 45.100 -0.043 0.000 0.935 364 G HN 1.129 nan 8.290 nan 0.000 0.568 365 E N 0.015 120.194 120.200 -0.035 0.000 2.072 365 E HA -0.017 4.336 4.350 0.006 0.000 0.190 365 E C 1.290 177.879 176.600 -0.019 0.000 0.982 365 E CA 1.347 57.734 56.400 -0.021 0.000 0.803 365 E CB 0.101 29.787 29.700 -0.024 0.000 0.755 365 E HN 0.372 nan 8.360 nan 0.000 0.453 366 N N 0.754 119.440 118.700 -0.023 0.000 2.657 366 N HA 0.032 4.776 4.740 0.006 0.000 0.234 366 N C -2.279 173.216 175.510 -0.026 0.000 1.433 366 N CA -0.004 53.030 53.050 -0.027 0.000 1.078 366 N CB 0.347 38.817 38.487 -0.029 0.000 1.508 366 N HN -0.131 nan 8.380 nan 0.000 0.547 367 D N 0.228 120.614 120.400 -0.024 0.000 2.350 367 D HA 0.418 5.062 4.640 0.006 0.000 0.245 367 D C -0.012 176.270 176.300 -0.030 0.000 1.036 367 D CA -0.251 53.742 54.000 -0.012 0.000 0.848 367 D CB 1.894 42.692 40.800 -0.004 0.000 1.307 367 D HN 0.140 nan 8.370 nan 0.000 0.469 368 L N 1.344 122.550 121.223 -0.027 0.000 2.371 368 L HA 0.452 4.795 4.340 0.006 0.000 0.272 368 L C 0.603 177.393 176.870 -0.134 0.000 1.124 368 L CA -0.409 54.344 54.840 -0.145 0.000 0.816 368 L CB 0.782 42.723 42.059 -0.196 0.000 1.129 368 L HN 0.156 nan 8.230 nan 0.000 0.448 369 R N 2.471 122.809 120.500 -0.270 0.000 2.534 369 R HA 0.541 4.884 4.340 0.006 0.000 0.301 369 R C -1.728 174.411 176.300 -0.268 0.000 0.961 369 R CA -0.470 55.564 56.100 -0.110 0.000 0.871 369 R CB 1.100 31.381 30.300 -0.032 0.000 1.170 369 R HN 0.354 nan 8.270 nan 0.000 0.446 370 F N 5.639 125.642 119.950 0.089 0.000 2.427 370 F HA 0.413 4.944 4.527 0.006 0.000 0.348 370 F C -0.171 175.687 175.800 0.096 0.000 1.125 370 F CA -0.767 57.334 58.000 0.167 0.000 0.989 370 F CB 1.656 40.788 39.000 0.221 0.000 1.165 370 F HN 0.240 nan 8.300 nan 0.000 0.442 371 L N 5.619 126.947 121.223 0.175 0.000 2.625 371 L HA 0.306 4.650 4.340 0.006 0.000 0.255 371 L C -2.566 174.254 176.870 -0.083 0.000 1.493 371 L CA -1.750 53.127 54.840 0.063 0.000 0.796 371 L CB 0.754 42.852 42.059 0.066 0.000 1.064 371 L HN 0.265 nan 8.230 nan 0.000 0.516 372 P HA 0.200 nan 4.420 nan 0.000 0.272 372 P C -2.557 174.597 177.300 -0.244 0.000 1.223 372 P CA -1.365 61.357 63.100 -0.630 0.000 0.784 372 P CB -0.071 30.777 31.700 -1.420 0.000 0.923 373 P HA 0.053 nan 4.420 nan 0.000 0.266 373 P C 1.048 178.354 177.300 0.011 0.000 1.193 373 P CA 0.367 63.394 63.100 -0.123 0.000 0.770 373 P CB 0.197 31.791 31.700 -0.177 0.000 0.836 374 L N 2.420 123.630 121.223 -0.022 0.000 2.478 374 L HA -0.021 4.323 4.340 0.006 0.000 0.223 374 L C 1.753 178.578 176.870 -0.075 0.000 1.140 374 L CA 0.872 55.667 54.840 -0.075 0.000 0.842 374 L CB -0.771 41.081 42.059 -0.346 0.000 0.953 374 L HN 0.453 nan 8.230 nan 0.000 0.452 375 I N -2.812 117.734 120.570 -0.040 0.000 3.646 375 I HA 0.043 4.217 4.170 0.006 0.000 0.301 375 I C 0.895 177.066 176.117 0.091 0.000 1.276 375 I CA -0.371 60.933 61.300 0.006 0.000 1.254 375 I CB -0.144 37.876 38.000 0.032 0.000 1.020 375 I HN -0.015 nan 8.210 nan 0.000 0.473 376 L N 2.181 123.489 121.223 0.142 0.000 2.529 376 L HA 0.040 4.383 4.340 0.006 0.000 0.287 376 L C 0.298 177.326 176.870 0.263 0.000 1.241 376 L CA 1.233 56.201 54.840 0.213 0.000 0.857 376 L CB 0.192 42.307 42.059 0.094 0.000 1.113 376 L HN 0.313 nan 8.230 nan 0.000 0.504 377 Q N 3.098 123.099 119.800 0.335 0.000 2.241 377 Q HA 0.172 4.515 4.340 0.006 0.000 0.262 377 Q C 0.492 176.484 176.000 -0.013 0.000 1.014 377 Q CA -0.627 55.192 55.803 0.026 0.000 0.885 377 Q CB 1.334 29.944 28.738 -0.214 0.000 1.311 377 Q HN 0.593 nan 8.270 nan 0.000 0.461 378 K N 0.882 121.249 120.400 -0.054 0.000 2.103 378 K HA -0.175 4.148 4.320 0.006 0.000 0.207 378 K C 1.302 177.891 176.600 -0.018 0.000 1.048 378 K CA 1.344 57.597 56.287 -0.057 0.000 0.930 378 K CB 0.340 32.698 32.500 -0.238 0.000 0.716 378 K HN 0.424 nan 8.250 nan 0.000 0.444 379 E N 0.076 120.200 120.200 -0.127 0.000 2.160 379 E HA -0.211 4.142 4.350 0.006 0.000 0.195 379 E C 1.836 178.433 176.600 -0.005 0.000 0.991 379 E CA 1.515 57.855 56.400 -0.100 0.000 0.810 379 E CB -0.276 29.316 29.700 -0.180 0.000 0.742 379 E HN 0.641 nan 8.360 nan 0.000 0.466 380 H N -0.202 118.944 119.070 0.128 0.000 2.470 380 H HA 0.082 4.641 4.556 0.006 0.000 0.289 380 H C 2.207 177.664 175.328 0.216 0.000 1.033 380 H CA 0.551 56.692 56.048 0.155 0.000 1.331 380 H CB 0.085 29.910 29.762 0.104 0.000 1.414 380 H HN 0.076 nan 8.280 nan 0.000 0.545 381 I N 0.781 121.540 120.570 0.315 0.000 2.252 381 I HA -0.230 3.944 4.170 0.006 0.000 0.245 381 I C 1.638 177.843 176.117 0.146 0.000 1.102 381 I CA 1.050 62.508 61.300 0.263 0.000 1.385 381 I CB -0.069 38.115 38.000 0.307 0.000 1.064 381 I HN 0.255 nan 8.210 nan 0.000 0.414 382 D N 0.735 121.250 120.400 0.193 0.000 2.117 382 D HA -0.142 4.501 4.640 0.006 0.000 0.197 382 D C 1.249 177.599 176.300 0.082 0.000 0.987 382 D CA 0.725 54.803 54.000 0.131 0.000 0.829 382 D CB -0.210 40.674 40.800 0.140 0.000 0.961 382 D HN 0.432 nan 8.370 nan 0.000 0.460 386 E N 2.140 122.341 120.200 0.001 0.000 2.058 386 E HA -0.116 4.237 4.350 0.006 0.000 0.194 386 E C 1.553 178.164 176.600 0.019 0.000 0.997 386 E CA 1.230 57.643 56.400 0.022 0.000 0.801 386 E CB -0.104 29.615 29.700 0.031 0.000 0.746 386 E HN 0.391 nan 8.360 nan 0.000 0.450 387 K N 0.285 120.688 120.400 0.005 0.000 2.062 387 K HA -0.102 4.221 4.320 0.006 0.000 0.205 387 K C 2.155 178.753 176.600 -0.003 0.000 1.051 387 K CA 0.627 56.915 56.287 0.002 0.000 0.941 387 K CB -0.088 32.412 32.500 0.000 0.000 0.719 387 K HN 0.016 nan 8.250 nan 0.000 0.440 388 L N 1.605 122.817 121.223 -0.020 0.000 2.109 388 L HA -0.074 4.269 4.340 0.006 0.000 0.207 388 L C 2.305 179.170 176.870 -0.009 0.000 1.086 388 L CA 1.519 56.349 54.840 -0.017 0.000 0.760 388 L CB -0.392 41.659 42.059 -0.013 0.000 0.910 388 L HN 0.023 nan 8.230 nan 0.000 0.437 389 R N -0.174 120.345 120.500 0.031 0.000 2.081 389 R HA -0.232 4.112 4.340 0.006 0.000 0.235 389 R C 2.432 178.786 176.300 0.091 0.000 1.131 389 R CA 1.894 58.058 56.100 0.107 0.000 0.960 389 R CB -0.280 30.121 30.300 0.168 0.000 0.856 389 R HN 0.404 nan 8.270 nan 0.000 0.436 390 K N -0.045 120.392 120.400 0.063 0.000 2.063 390 K HA -0.146 4.178 4.320 0.006 0.000 0.208 390 K C 1.931 178.554 176.600 0.039 0.000 1.048 390 K CA 1.521 57.840 56.287 0.054 0.000 0.928 390 K CB -0.195 32.324 32.500 0.031 0.000 0.713 390 K HN 0.284 nan 8.250 nan 0.000 0.442 391 A N 1.284 124.123 122.820 0.032 0.000 1.877 391 A HA -0.135 4.188 4.320 0.006 0.000 0.216 391 A C 2.118 179.793 177.584 0.153 0.000 1.186 391 A CA 1.467 53.548 52.037 0.072 0.000 0.620 391 A CB -0.686 18.363 19.000 0.082 0.000 0.822 391 A HN 0.333 nan 8.150 nan 0.000 0.443 392 L N -0.817 120.407 121.223 0.003 0.000 2.131 392 L HA -0.169 4.174 4.340 0.006 0.000 0.210 392 L C 2.408 179.261 176.870 -0.028 0.000 1.092 392 L CA 1.427 56.179 54.840 -0.147 0.000 0.759 392 L CB -0.426 41.001 42.059 -1.054 0.000 0.903 392 L HN 0.353 nan 8.230 nan 0.000 0.435 393 K N -0.010 120.427 120.400 0.061 0.000 2.283 393 K HA -0.105 4.218 4.320 0.006 0.000 0.202 393 K C 2.158 178.855 176.600 0.162 0.000 1.048 393 K CA 1.452 57.903 56.287 0.274 0.000 0.948 393 K CB -0.082 32.569 32.500 0.252 0.000 0.742 393 K HN 0.373 nan 8.250 nan 0.000 0.458 394 S N -0.151 115.570 115.700 0.035 0.000 2.562 394 S HA 0.051 4.524 4.470 0.006 0.000 0.221 394 S C 0.579 174.998 174.600 -0.302 0.000 0.975 394 S CA -0.191 57.912 58.200 -0.161 0.000 0.918 394 S CB -0.150 62.868 63.200 -0.303 0.000 0.772 394 S HN -0.014 nan 8.310 nan 0.000 0.531 395 F N 0.000 119.941 119.950 -0.016 0.000 2.286 395 F HA 0.000 4.530 4.527 0.006 0.000 0.279 395 F CA 0.000 57.935 58.000 -0.109 0.000 1.383 395 F CB 0.000 38.783 39.000 -0.362 0.000 1.145 395 F HN 0.000 nan 8.300 nan 0.000 0.574