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 2aow_1_A DATA FIRST_RESID 5 DATA SEQUENCE MRSLFSDHGK YVESFRRFLN HSTEHQCMQE FMDKKLPGII GRIGDTKSEI DATA SEQUENCE KILSIGGGAG EIDLQILSKV QAQYPGVCIN NEVVEPSAEQ IAKYKELVAK DATA SEQUENCE ISNLENVKFA WHKETSSEYQ SRMLEKKELQ KWDFIHMIQM LYYVKDIPAT DATA SEQUENCE LKFFHSLLGT NAKMLIIVVS GSSGWDKLWK KYGSRFPQDD LCQYITSDDL DATA SEQUENCE TQMLDNLGLK YECYDLLSTM DISDCFIDGN ENGDLLWDFL TETCNFNATA DATA SEQUENCE PPDLRAELGK DLQEPEFSAK KEGKVLFNNT LSFIVIEA 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 5 M HA 0.000 nan 4.480 nan 0.000 0.227 5 M C 0.000 176.343 176.300 0.072 0.000 1.140 5 M CA 0.000 55.341 55.300 0.069 0.000 0.988 5 M CB 0.000 32.665 32.600 0.109 0.000 1.302 6 R N 1.795 122.334 120.500 0.066 0.000 2.294 6 R HA 0.793 5.134 4.340 0.001 0.000 0.319 6 R C 0.196 176.540 176.300 0.073 0.000 0.984 6 R CA -0.221 55.917 56.100 0.063 0.000 0.861 6 R CB 0.928 31.260 30.300 0.053 0.000 1.104 6 R HN 0.822 nan 8.270 nan 0.000 0.451 7 S N 1.483 117.226 115.700 0.073 0.000 2.573 7 S HA 0.071 4.542 4.470 0.001 0.000 0.277 7 S C 1.193 175.845 174.600 0.086 0.000 1.346 7 S CA -0.061 58.185 58.200 0.076 0.000 1.034 7 S CB 0.748 63.993 63.200 0.075 0.000 0.879 7 S HN 0.849 nan 8.310 nan 0.000 0.528 8 L N 2.451 123.731 121.223 0.094 0.000 2.265 8 L HA 0.103 4.444 4.340 0.001 0.000 0.215 8 L C 2.623 179.636 176.870 0.239 0.000 1.117 8 L CA 2.251 57.176 54.840 0.143 0.000 0.782 8 L CB -1.203 40.917 42.059 0.102 0.000 0.914 8 L HN 0.871 nan 8.230 nan 0.000 0.441 9 F N -2.300 117.766 119.950 0.193 0.000 2.604 9 F HA 0.017 4.545 4.527 0.001 0.000 0.298 9 F C 2.273 178.080 175.800 0.012 0.000 1.131 9 F CA 1.107 59.158 58.000 0.085 0.000 1.457 9 F CB -1.103 37.900 39.000 0.005 0.000 1.095 9 F HN 0.273 nan 8.300 nan 0.000 0.574 10 S N -1.352 114.382 115.700 0.057 0.000 2.605 10 S HA 0.135 4.606 4.470 0.001 0.000 0.217 10 S C -0.014 174.627 174.600 0.068 0.000 0.958 10 S CA 0.535 58.761 58.200 0.042 0.000 0.919 10 S CB -0.324 62.901 63.200 0.043 0.000 0.780 10 S HN 0.592 nan 8.310 nan 0.000 0.507 11 D N 0.294 120.758 120.400 0.105 0.000 2.656 11 D HA 0.150 4.791 4.640 0.001 0.000 0.303 11 D C 0.865 177.286 176.300 0.202 0.000 1.199 11 D CA -0.382 53.698 54.000 0.133 0.000 0.797 11 D CB -0.176 40.697 40.800 0.121 0.000 1.170 11 D HN 0.024 nan 8.370 nan 0.000 0.509 12 H N 1.745 120.859 119.070 0.073 0.000 2.355 12 H HA -0.265 4.292 4.556 0.001 0.000 0.282 12 H C 1.592 177.000 175.328 0.134 0.000 1.131 12 H CA 2.489 58.578 56.048 0.069 0.000 1.158 12 H CB -0.130 29.640 29.762 0.013 0.000 1.351 12 H HN 0.503 nan 8.280 nan 0.000 0.469 13 G N -0.458 108.516 108.800 0.289 0.000 2.414 13 G HA2 -0.288 3.673 3.960 0.001 0.000 0.215 13 G HA3 -0.288 3.673 3.960 0.001 0.000 0.215 13 G C 2.097 177.121 174.900 0.206 0.000 1.188 13 G CA 2.309 47.531 45.100 0.204 0.000 0.783 13 G HN 0.686 nan 8.290 nan 0.000 0.537 14 K N -0.016 120.492 120.400 0.180 0.000 2.103 14 K HA -0.118 4.202 4.320 0.001 0.000 0.207 14 K C 2.160 178.867 176.600 0.178 0.000 1.048 14 K CA 1.635 58.014 56.287 0.153 0.000 0.930 14 K CB -1.084 31.494 32.500 0.129 0.000 0.716 14 K HN 0.522 nan 8.250 nan 0.000 0.444 15 Y N 1.067 121.450 120.300 0.138 0.000 2.036 15 Y HA -0.240 4.311 4.550 0.001 0.000 0.273 15 Y C 2.399 178.434 175.900 0.225 0.000 1.135 15 Y CA 2.086 60.279 58.100 0.155 0.000 1.106 15 Y CB -0.480 38.013 38.460 0.055 0.000 0.976 15 Y HN -0.002 nan 8.280 nan 0.000 0.483 16 V N 0.797 120.983 119.914 0.454 0.000 2.222 16 V HA -0.405 3.715 4.120 0.001 0.000 0.252 16 V C 2.423 178.674 176.094 0.262 0.000 1.060 16 V CA 2.395 64.931 62.300 0.394 0.000 1.027 16 V CB -0.824 31.199 31.823 0.334 0.000 0.644 16 V HN 0.455 nan 8.190 nan 0.000 0.448 17 E N 0.151 120.457 120.200 0.177 0.000 2.070 17 E HA -0.197 4.154 4.350 0.001 0.000 0.197 17 E C 2.484 179.121 176.600 0.062 0.000 1.004 17 E CA 1.840 58.304 56.400 0.106 0.000 0.805 17 E CB -0.621 29.130 29.700 0.085 0.000 0.744 17 E HN 0.618 nan 8.360 nan 0.000 0.451 18 S N 0.489 116.225 115.700 0.060 0.000 2.368 18 S HA -0.134 4.337 4.470 0.001 0.000 0.225 18 S C 1.658 176.216 174.600 -0.069 0.000 1.030 18 S CA 0.936 59.149 58.200 0.022 0.000 0.999 18 S CB -0.381 62.863 63.200 0.073 0.000 0.844 18 S HN 0.286 nan 8.310 nan 0.000 0.459 19 F N 3.056 122.904 119.950 -0.169 0.000 2.171 19 F HA -0.160 4.367 4.527 0.001 0.000 0.300 19 F C 2.644 178.383 175.800 -0.103 0.000 1.090 19 F CA 1.683 59.561 58.000 -0.203 0.000 1.293 19 F CB -0.724 38.276 39.000 0.000 0.000 1.013 19 F HN 0.140 nan 8.300 nan 0.000 0.486 20 R N 0.605 121.037 120.500 -0.113 0.000 2.092 20 R HA -0.017 4.324 4.340 0.001 0.000 0.231 20 R C 2.308 178.494 176.300 -0.190 0.000 1.119 20 R CA 1.888 57.892 56.100 -0.160 0.000 0.970 20 R CB -2.107 28.196 30.300 0.005 0.000 0.864 20 R HN 0.445 nan 8.270 nan 0.000 0.440 21 R N -0.136 120.275 120.500 -0.149 0.000 2.152 21 R HA 0.049 4.389 4.340 0.001 0.000 0.232 21 R C 2.069 178.260 176.300 -0.181 0.000 1.117 21 R CA 1.592 57.614 56.100 -0.131 0.000 0.981 21 R CB -1.393 28.794 30.300 -0.189 0.000 0.870 21 R HN 0.721 nan 8.270 nan 0.000 0.451 22 F N 1.205 120.834 119.950 -0.534 0.000 2.084 22 F HA 0.012 4.540 4.527 0.001 0.000 0.296 22 F C 2.006 177.570 175.800 -0.393 0.000 1.111 22 F CA 1.512 59.123 58.000 -0.648 0.000 1.224 22 F CB -0.337 37.835 39.000 -1.380 0.000 0.991 22 F HN 0.098 nan 8.300 nan 0.000 0.471 23 L N 0.273 121.042 121.223 -0.755 0.000 2.046 23 L HA -0.237 4.103 4.340 0.001 0.000 0.208 23 L C 2.108 178.749 176.870 -0.382 0.000 1.077 23 L CA 1.396 55.854 54.840 -0.638 0.000 0.747 23 L CB -0.978 40.806 42.059 -0.458 0.000 0.896 23 L HN 0.195 nan 8.230 nan 0.000 0.432 24 N N -0.485 118.074 118.700 -0.235 0.000 2.573 24 N HA -0.130 4.610 4.740 0.001 0.000 0.187 24 N C 0.440 175.811 175.510 -0.232 0.000 1.107 24 N CA 0.953 53.911 53.050 -0.153 0.000 0.918 24 N CB 0.032 38.496 38.487 -0.039 0.000 0.966 24 N HN 0.475 nan 8.380 nan 0.000 0.448 25 H N -1.532 117.381 119.070 -0.262 0.000 2.575 25 H HA 0.257 4.813 4.556 0.001 0.000 0.256 25 H C -0.355 174.840 175.328 -0.222 0.000 1.162 25 H CA -0.512 55.418 56.048 -0.197 0.000 0.969 25 H CB 0.430 30.102 29.762 -0.150 0.000 1.796 25 H HN 0.030 nan 8.280 nan 0.000 0.607 26 S N -1.664 113.902 115.700 -0.222 0.000 2.596 26 S HA 0.219 4.690 4.470 0.001 0.000 0.270 26 S C 0.633 175.125 174.600 -0.181 0.000 1.155 26 S CA -0.429 57.636 58.200 -0.225 0.000 0.827 26 S CB 1.491 64.428 63.200 -0.439 0.000 1.130 26 S HN 0.134 nan 8.310 nan 0.000 0.467 27 T N -2.249 112.253 114.554 -0.087 0.000 3.324 27 T HA 0.211 4.562 4.350 0.001 0.000 0.250 27 T C 1.023 175.729 174.700 0.010 0.000 1.059 27 T CA 0.527 62.611 62.100 -0.027 0.000 0.951 27 T CB -0.254 68.620 68.868 0.010 0.000 1.030 27 T HN 0.700 nan 8.240 nan 0.000 0.576 28 E N 1.733 121.905 120.200 -0.045 0.000 2.049 28 E HA -0.272 4.078 4.350 0.001 0.000 0.198 28 E C 1.872 178.538 176.600 0.110 0.000 1.007 28 E CA 1.708 58.134 56.400 0.042 0.000 0.809 28 E CB -0.431 29.236 29.700 -0.054 0.000 0.749 28 E HN 0.750 nan 8.360 nan 0.000 0.450 29 H N -0.332 118.737 119.070 -0.001 0.000 2.395 29 H HA 0.062 4.619 4.556 0.001 0.000 0.299 29 H C 2.017 177.377 175.328 0.053 0.000 1.070 29 H CA 1.775 57.846 56.048 0.039 0.000 1.356 29 H CB 0.012 29.776 29.762 0.004 0.000 1.401 29 H HN 0.269 nan 8.280 nan 0.000 0.524 30 Q N -0.482 119.378 119.800 0.100 0.000 2.124 30 Q HA -0.192 4.149 4.340 0.001 0.000 0.202 30 Q C 2.425 178.453 176.000 0.047 0.000 0.977 30 Q CA 1.612 57.449 55.803 0.056 0.000 0.850 30 Q CB -0.494 28.269 28.738 0.043 0.000 0.901 30 Q HN 0.556 nan 8.270 nan 0.000 0.429 31 C N 0.195 119.543 119.300 0.080 0.000 2.432 31 C HA -0.107 4.353 4.460 0.001 0.000 0.277 31 C C 2.679 177.774 174.990 0.175 0.000 1.249 31 C CA 1.027 60.126 59.018 0.135 0.000 1.725 31 C CB -0.859 26.995 27.740 0.191 0.000 2.028 31 C HN 0.675 nan 8.230 nan 0.000 0.477 32 M N -0.126 119.573 119.600 0.165 0.000 2.175 32 M HA -0.185 4.296 4.480 0.001 0.000 0.264 32 M C 2.352 178.707 176.300 0.091 0.000 1.063 32 M CA 1.879 57.301 55.300 0.203 0.000 1.119 32 M CB -0.508 32.149 32.600 0.095 0.000 1.377 32 M HN 0.554 nan 8.290 nan 0.000 0.415 33 Q N 0.269 120.054 119.800 -0.025 0.000 2.170 33 Q HA -0.226 4.114 4.340 0.001 0.000 0.203 33 Q C 1.846 177.841 176.000 -0.009 0.000 0.976 33 Q CA 1.451 57.236 55.803 -0.030 0.000 0.858 33 Q CB -0.003 28.713 28.738 -0.038 0.000 0.907 33 Q HN 0.485 nan 8.270 nan 0.000 0.433 34 E N -0.596 119.607 120.200 0.004 0.000 2.110 34 E HA -0.193 4.158 4.350 0.001 0.000 0.193 34 E C 1.591 178.143 176.600 -0.080 0.000 0.988 34 E CA 0.874 57.257 56.400 -0.028 0.000 0.804 34 E CB -0.099 29.598 29.700 -0.005 0.000 0.745 34 E HN 0.413 nan 8.360 nan 0.000 0.458 35 F N 0.806 120.619 119.950 -0.228 0.000 2.113 35 F HA -0.183 4.345 4.527 0.001 0.000 0.297 35 F C 2.169 177.824 175.800 -0.243 0.000 1.103 35 F CA 1.129 58.901 58.000 -0.379 0.000 1.248 35 F CB -0.060 38.523 39.000 -0.694 0.000 0.999 35 F HN 0.024 nan 8.300 nan 0.000 0.475 36 M N 0.108 119.682 119.600 -0.045 0.000 2.202 36 M HA -0.191 4.290 4.480 0.001 0.000 0.262 36 M C 1.457 177.657 176.300 -0.168 0.000 1.063 36 M CA 1.399 56.651 55.300 -0.080 0.000 1.097 36 M CB -1.243 31.360 32.600 0.006 0.000 1.382 36 M HN 0.162 nan 8.290 nan 0.000 0.413 37 D N -0.218 120.084 120.400 -0.162 0.000 2.259 37 D HA 0.000 4.641 4.640 0.001 0.000 0.216 37 D C 1.829 178.010 176.300 -0.198 0.000 0.961 37 D CA 0.873 54.784 54.000 -0.149 0.000 0.878 37 D CB 0.023 40.765 40.800 -0.097 0.000 1.009 37 D HN 0.351 nan 8.370 nan 0.000 0.490 38 K N 0.033 120.280 120.400 -0.255 0.000 2.356 38 K HA 0.129 4.450 4.320 0.001 0.000 0.195 38 K C 1.580 177.952 176.600 -0.381 0.000 1.037 38 K CA 0.495 56.623 56.287 -0.265 0.000 1.014 38 K CB 0.790 33.160 32.500 -0.217 0.000 0.815 38 K HN -0.089 nan 8.250 nan 0.000 0.507 39 K N -0.285 119.751 120.400 -0.606 0.000 2.485 39 K HA 0.102 4.423 4.320 0.001 0.000 0.200 39 K C 1.737 177.944 176.600 -0.655 0.000 1.352 39 K CA -0.013 55.811 56.287 -0.771 0.000 0.953 39 K CB -0.219 31.473 32.500 -1.347 0.000 1.387 39 K HN -0.059 nan 8.250 nan 0.000 0.512 40 L N 3.244 124.065 121.223 -0.670 0.000 2.013 40 L HA -0.118 4.223 4.340 0.001 0.000 0.212 40 L C -1.146 175.592 176.870 -0.220 0.000 1.073 40 L CA 2.088 56.725 54.840 -0.337 0.000 0.753 40 L CB -1.357 40.583 42.059 -0.198 0.000 0.890 40 L HN -0.012 nan 8.230 nan 0.000 0.432 41 P HA -0.192 nan 4.420 nan 0.000 0.217 41 P C 1.583 178.810 177.300 -0.122 0.000 1.158 41 P CA 2.130 65.142 63.100 -0.146 0.000 0.887 41 P CB -0.436 31.178 31.700 -0.144 0.000 0.792 42 G N -1.109 107.608 108.800 -0.139 0.000 2.402 42 G HA2 -0.206 3.754 3.960 0.001 0.000 0.216 42 G HA3 -0.206 3.754 3.960 0.001 0.000 0.216 42 G C 1.514 176.388 174.900 -0.043 0.000 1.162 42 G CA 0.525 45.571 45.100 -0.090 0.000 0.777 42 G HN 0.232 nan 8.290 nan 0.000 0.539 43 I N 1.257 121.798 120.570 -0.049 0.000 2.113 43 I HA -0.132 4.039 4.170 0.001 0.000 0.238 43 I C 2.306 178.445 176.117 0.037 0.000 1.070 43 I CA 1.161 62.486 61.300 0.043 0.000 1.332 43 I CB -0.231 37.831 38.000 0.104 0.000 1.044 43 I HN 0.278 nan 8.210 nan 0.000 0.402 44 I N -0.602 119.936 120.570 -0.055 0.000 3.620 44 I HA 0.191 4.362 4.170 0.001 0.000 0.305 44 I C 1.911 178.042 176.117 0.022 0.000 1.243 44 I CA 0.385 61.629 61.300 -0.094 0.000 1.196 44 I CB -0.993 36.822 38.000 -0.308 0.000 1.004 44 I HN 0.023 nan 8.210 nan 0.000 0.487 45 G N 1.481 110.297 108.800 0.027 0.000 2.450 45 G HA2 -0.216 3.745 3.960 0.001 0.000 0.220 45 G HA3 -0.216 3.745 3.960 0.001 0.000 0.220 45 G C 1.651 176.617 174.900 0.110 0.000 1.130 45 G CA 0.479 45.598 45.100 0.031 0.000 0.760 45 G HN 0.483 nan 8.290 nan 0.000 0.557 46 R N -0.737 119.854 120.500 0.152 0.000 2.572 46 R HA 0.273 4.614 4.340 0.001 0.000 0.370 46 R C 1.879 178.287 176.300 0.181 0.000 1.005 46 R CA -0.137 56.085 56.100 0.203 0.000 1.146 46 R CB 0.158 30.528 30.300 0.116 0.000 1.390 46 R HN 0.513 nan 8.270 nan 0.000 0.553 47 I N -3.486 117.163 120.570 0.133 0.000 2.916 47 I HA 0.128 4.299 4.170 0.001 0.000 0.267 47 I C 1.478 177.519 176.117 -0.127 0.000 1.263 47 I CA 1.383 62.706 61.300 0.038 0.000 1.471 47 I CB 0.056 38.090 38.000 0.057 0.000 1.089 47 I HN 0.037 nan 8.210 nan 0.000 0.468 48 G N -0.043 108.546 108.800 -0.352 0.000 2.656 48 G HA2 0.005 3.966 3.960 0.001 0.000 0.211 48 G HA3 0.005 3.966 3.960 0.001 0.000 0.211 48 G C 0.089 174.825 174.900 -0.272 0.000 1.137 48 G CA -0.193 44.364 45.100 -0.906 0.000 0.802 48 G HN 0.316 nan 8.290 nan 0.000 0.527 49 D N 1.520 122.002 120.400 0.138 0.000 2.923 49 D HA 0.146 4.787 4.640 0.001 0.000 0.220 49 D C 1.616 177.953 176.300 0.060 0.000 1.099 49 D CA 1.794 55.899 54.000 0.174 0.000 0.807 49 D CB 0.130 41.015 40.800 0.142 0.000 1.155 49 D HN 0.471 nan 8.370 nan 0.000 0.524 50 T N -1.066 113.525 114.554 0.063 0.000 6.974 50 T HA -0.293 4.058 4.350 0.001 0.000 0.287 50 T C 0.073 174.770 174.700 -0.004 0.000 2.146 50 T CA 1.324 63.440 62.100 0.026 0.000 3.451 50 T CB -1.812 67.066 68.868 0.017 0.000 1.630 50 T HN 0.572 nan 8.240 nan 0.000 1.173 51 K N 1.152 121.534 120.400 -0.031 0.000 2.156 51 K HA 0.657 4.978 4.320 0.001 0.000 0.254 51 K C 0.934 177.499 176.600 -0.059 0.000 0.950 51 K CA -0.244 56.006 56.287 -0.061 0.000 0.849 51 K CB 1.797 34.237 32.500 -0.100 0.000 1.100 51 K HN 0.258 nan 8.250 nan 0.000 0.434 52 S N 0.405 116.074 115.700 -0.052 0.000 2.582 52 S HA 0.054 4.524 4.470 0.001 0.000 0.234 52 S C 0.027 174.593 174.600 -0.057 0.000 0.961 52 S CA -0.302 57.874 58.200 -0.040 0.000 0.953 52 S CB -0.205 62.979 63.200 -0.027 0.000 0.800 52 S HN 0.710 nan 8.310 nan 0.000 0.471 53 E N 0.533 120.683 120.200 -0.084 0.000 2.388 53 E HA 0.411 4.762 4.350 0.001 0.000 0.289 53 E C -1.839 174.690 176.600 -0.119 0.000 0.944 53 E CA -0.656 55.688 56.400 -0.094 0.000 0.792 53 E CB 1.259 30.903 29.700 -0.093 0.000 1.239 53 E HN 0.348 nan 8.360 nan 0.000 0.412 54 I N 4.488 124.989 120.570 -0.116 0.000 2.355 54 I HA 0.322 4.493 4.170 0.001 0.000 0.288 54 I C -0.282 175.815 176.117 -0.033 0.000 0.999 54 I CA -0.863 60.372 61.300 -0.108 0.000 1.163 54 I CB 1.413 39.315 38.000 -0.164 0.000 1.316 54 I HN 0.262 nan 8.210 nan 0.000 0.454 55 K N 7.940 128.347 120.400 0.012 0.000 2.253 55 K HA 0.583 4.904 4.320 0.001 0.000 0.277 55 K C -0.706 176.164 176.600 0.449 0.000 1.053 55 K CA -0.425 55.949 56.287 0.144 0.000 0.892 55 K CB 1.871 34.270 32.500 -0.167 0.000 1.102 55 K HN 0.527 nan 8.250 nan 0.000 0.469 56 I N 3.961 124.788 120.570 0.428 0.000 2.406 56 I HA 0.230 4.400 4.170 0.001 0.000 0.290 56 I C -0.831 175.309 176.117 0.039 0.000 0.999 56 I CA -1.151 60.334 61.300 0.307 0.000 1.124 56 I CB 1.511 39.660 38.000 0.249 0.000 1.289 56 I HN 0.300 nan 8.210 nan 0.000 0.441 57 L N 7.138 128.172 121.223 -0.314 0.000 2.316 57 L HA 0.459 4.800 4.340 0.001 0.000 0.280 57 L C -0.160 176.251 176.870 -0.765 0.000 1.006 57 L CA -0.021 54.333 54.840 -0.810 0.000 0.836 57 L CB 1.408 42.626 42.059 -1.401 0.000 1.221 57 L HN 0.608 nan 8.230 nan 0.000 0.418 58 S N 5.689 120.979 115.700 -0.683 0.000 2.433 58 S HA 0.595 5.065 4.470 0.001 0.000 0.310 58 S C -0.249 174.038 174.600 -0.521 0.000 1.097 58 S CA -0.765 56.957 58.200 -0.796 0.000 1.103 58 S CB 1.079 64.032 63.200 -0.413 0.000 0.992 58 S HN 0.427 nan 8.310 nan 0.000 0.469 59 I N 3.099 123.356 120.570 -0.522 0.000 2.268 59 I HA 0.548 4.719 4.170 0.001 0.000 0.290 59 I C 0.860 176.865 176.117 -0.185 0.000 1.125 59 I CA 0.344 61.405 61.300 -0.398 0.000 1.236 59 I CB -0.698 36.976 38.000 -0.543 0.000 1.469 59 I HN 1.103 nan 8.210 nan 0.000 0.512 60 G N 3.334 112.077 108.800 -0.095 0.000 2.944 60 G HA2 0.110 4.071 3.960 0.001 0.000 0.471 60 G HA3 0.110 4.071 3.960 0.001 0.000 0.471 60 G C 0.112 175.082 174.900 0.118 0.000 1.388 60 G CA -0.507 44.606 45.100 0.021 0.000 1.087 60 G HN 0.718 nan 8.290 nan 0.000 0.596 61 G N -0.085 108.803 108.800 0.146 0.000 3.502 61 G HA2 0.479 4.440 3.960 0.001 0.000 0.267 61 G HA3 0.479 4.440 3.960 0.001 0.000 0.267 61 G C 1.337 176.430 174.900 0.321 0.000 1.090 61 G CA 0.938 46.227 45.100 0.314 0.000 0.795 61 G HN 1.481 nan 8.290 nan 0.000 0.535 62 G N 0.533 109.452 108.800 0.199 0.000 2.464 62 G HA2 0.236 4.196 3.960 0.001 0.000 0.217 62 G HA3 0.236 4.196 3.960 0.001 0.000 0.217 62 G C 1.147 176.162 174.900 0.193 0.000 1.138 62 G CA 0.924 46.117 45.100 0.155 0.000 0.793 62 G HN 0.555 nan 8.290 nan 0.000 0.539 63 A N 0.798 123.749 122.820 0.219 0.000 3.159 63 A HA 0.592 4.913 4.320 0.001 0.000 0.301 63 A C 1.987 179.648 177.584 0.128 0.000 1.271 63 A CA 0.638 52.798 52.037 0.205 0.000 0.998 63 A CB -0.412 18.717 19.000 0.215 0.000 1.101 63 A HN 0.317 nan 8.150 nan 0.000 0.610 64 G N 1.488 110.282 108.800 -0.010 0.000 2.606 64 G HA2 -0.353 3.607 3.960 0.001 0.000 0.221 64 G HA3 -0.353 3.607 3.960 0.001 0.000 0.221 64 G C 1.334 176.095 174.900 -0.230 0.000 1.152 64 G CA 1.376 46.202 45.100 -0.456 0.000 0.765 64 G HN 0.696 nan 8.290 nan 0.000 0.595 65 E N 0.516 120.688 120.200 -0.047 0.000 2.274 65 E HA -0.048 4.303 4.350 0.001 0.000 0.194 65 E C 2.331 178.994 176.600 0.105 0.000 0.996 65 E CA 0.507 56.933 56.400 0.044 0.000 0.840 65 E CB -0.335 29.427 29.700 0.104 0.000 0.772 65 E HN 0.425 nan 8.360 nan 0.000 0.491 66 I N 1.895 122.537 120.570 0.120 0.000 2.400 66 I HA -0.102 4.069 4.170 0.001 0.000 0.248 66 I C 1.367 177.531 176.117 0.079 0.000 1.109 66 I CA 0.869 62.218 61.300 0.083 0.000 1.425 66 I CB -1.011 37.031 38.000 0.071 0.000 1.094 66 I HN -0.022 nan 8.210 nan 0.000 0.425 67 D N 1.194 121.670 120.400 0.126 0.000 2.116 67 D HA -0.193 4.448 4.640 0.001 0.000 0.193 67 D C 2.418 178.841 176.300 0.206 0.000 0.998 67 D CA 1.220 55.356 54.000 0.227 0.000 0.836 67 D CB -0.161 40.874 40.800 0.393 0.000 0.951 67 D HN 0.209 nan 8.370 nan 0.000 0.449 68 L N 0.070 121.382 121.223 0.148 0.000 2.093 68 L HA -0.175 4.166 4.340 0.001 0.000 0.208 68 L C 2.492 179.428 176.870 0.111 0.000 1.085 68 L CA 1.038 55.967 54.840 0.147 0.000 0.755 68 L CB -0.380 41.732 42.059 0.088 0.000 0.904 68 L HN 0.118 nan 8.230 nan 0.000 0.435 69 Q N -0.043 119.807 119.800 0.084 0.000 2.170 69 Q HA -0.195 4.145 4.340 0.001 0.000 0.203 69 Q C 2.279 178.309 176.000 0.050 0.000 0.976 69 Q CA 1.085 56.923 55.803 0.059 0.000 0.858 69 Q CB 0.215 28.980 28.738 0.045 0.000 0.907 69 Q HN 0.454 nan 8.270 nan 0.000 0.433 70 I N 0.614 121.223 120.570 0.066 0.000 2.142 70 I HA -0.303 3.867 4.170 0.001 0.000 0.240 70 I C 2.316 178.463 176.117 0.049 0.000 1.078 70 I CA 1.235 62.567 61.300 0.054 0.000 1.343 70 I CB -1.224 36.836 38.000 0.100 0.000 1.046 70 I HN 0.319 nan 8.210 nan 0.000 0.405 71 L N 0.481 121.762 121.223 0.097 0.000 1.990 71 L HA -0.296 4.045 4.340 0.001 0.000 0.213 71 L C 2.868 179.772 176.870 0.057 0.000 1.072 71 L CA 1.879 56.770 54.840 0.084 0.000 0.755 71 L CB -0.868 41.266 42.059 0.125 0.000 0.889 71 L HN 0.309 nan 8.230 nan 0.000 0.432 72 S N 0.011 115.747 115.700 0.061 0.000 2.380 72 S HA -0.249 4.221 4.470 0.001 0.000 0.229 72 S C 2.100 176.710 174.600 0.018 0.000 1.050 72 S CA 1.727 59.952 58.200 0.042 0.000 1.100 72 S CB -0.118 63.105 63.200 0.038 0.000 0.984 72 S HN 0.289 nan 8.310 nan 0.000 0.434 73 K N 0.522 120.921 120.400 -0.000 0.000 2.148 73 K HA 0.055 4.376 4.320 0.001 0.000 0.204 73 K C 2.197 178.787 176.600 -0.017 0.000 1.050 73 K CA 0.995 57.265 56.287 -0.027 0.000 0.942 73 K CB -0.904 31.561 32.500 -0.059 0.000 0.724 73 K HN 0.416 nan 8.250 nan 0.000 0.446 74 V N 1.497 121.409 119.914 -0.003 0.000 2.407 74 V HA -0.181 3.940 4.120 0.001 0.000 0.245 74 V C 2.380 178.538 176.094 0.106 0.000 1.041 74 V CA 1.403 63.726 62.300 0.039 0.000 1.040 74 V CB -0.392 31.426 31.823 -0.008 0.000 0.671 74 V HN 0.329 nan 8.190 nan 0.000 0.455 75 Q N -0.287 119.553 119.800 0.066 0.000 2.170 75 Q HA -0.166 4.175 4.340 0.001 0.000 0.203 75 Q C 2.331 178.365 176.000 0.056 0.000 0.976 75 Q CA 1.614 57.459 55.803 0.071 0.000 0.858 75 Q CB -0.305 28.463 28.738 0.051 0.000 0.907 75 Q HN 0.686 nan 8.270 nan 0.000 0.433 76 A N 0.335 123.171 122.820 0.026 0.000 1.968 76 A HA -0.202 4.118 4.320 0.001 0.000 0.217 76 A C 1.935 179.489 177.584 -0.050 0.000 1.169 76 A CA 1.356 53.386 52.037 -0.011 0.000 0.638 76 A CB -0.219 18.766 19.000 -0.025 0.000 0.812 76 A HN 0.206 nan 8.150 nan 0.000 0.446 77 Q N -1.616 118.152 119.800 -0.053 0.000 2.331 77 Q HA 0.029 4.369 4.340 0.001 0.000 0.203 77 Q C -0.664 175.047 176.000 -0.482 0.000 0.944 77 Q CA 1.023 56.677 55.803 -0.249 0.000 0.892 77 Q CB -0.091 28.508 28.738 -0.233 0.000 0.983 77 Q HN 0.686 nan 8.270 nan 0.000 0.482 78 Y N -0.037 120.247 120.300 -0.028 0.000 2.584 78 Y HA 0.418 4.968 4.550 0.001 0.000 0.358 78 Y C -2.220 173.671 175.900 -0.016 0.000 1.028 78 Y CA -2.925 55.162 58.100 -0.021 0.000 1.148 78 Y CB 1.000 39.448 38.460 -0.021 0.000 1.126 78 Y HN 0.020 nan 8.280 nan 0.000 0.658 79 P HA 0.082 nan 4.420 nan 0.000 0.265 79 P C 1.101 178.436 177.300 0.058 0.000 1.193 79 P CA 1.741 64.869 63.100 0.047 0.000 0.765 79 P CB 0.921 32.629 31.700 0.013 0.000 0.823 80 G N 1.240 110.067 108.800 0.046 0.000 2.347 80 G HA2 -0.269 3.691 3.960 0.001 0.000 0.247 80 G HA3 -0.269 3.691 3.960 0.001 0.000 0.247 80 G C 0.185 175.107 174.900 0.036 0.000 1.037 80 G CA 0.170 45.292 45.100 0.037 0.000 0.622 80 G HN 0.553 nan 8.290 nan 0.000 0.521 81 V N 2.157 122.103 119.914 0.054 0.000 2.529 81 V HA 0.352 4.472 4.120 0.001 0.000 0.292 81 V C 1.648 177.741 176.094 -0.001 0.000 1.028 81 V CA -0.223 62.092 62.300 0.025 0.000 1.074 81 V CB 0.848 32.686 31.823 0.025 0.000 0.958 81 V HN 0.745 nan 8.190 nan 0.000 0.481 82 C N 7.569 126.858 119.300 -0.019 0.000 2.653 82 C HA 0.424 4.885 4.460 0.001 0.000 0.421 82 C C 0.147 175.104 174.990 -0.055 0.000 1.334 82 C CA -0.436 58.563 59.018 -0.032 0.000 1.885 82 C CB -1.452 26.268 27.740 -0.033 0.000 2.645 82 C HN 0.760 nan 8.230 nan 0.000 0.601 83 I N 6.487 127.016 120.570 -0.068 0.000 2.389 83 I HA 0.310 4.481 4.170 0.001 0.000 0.288 83 I C 0.042 176.079 176.117 -0.133 0.000 0.999 83 I CA -0.010 61.237 61.300 -0.088 0.000 1.129 83 I CB 1.039 38.991 38.000 -0.080 0.000 1.288 83 I HN 0.740 nan 8.210 nan 0.000 0.444 84 N N 5.643 124.286 118.700 -0.096 0.000 2.457 84 N HA 0.175 4.915 4.740 0.001 0.000 0.250 84 N C -0.881 174.602 175.510 -0.044 0.000 0.982 84 N CA -0.380 52.612 53.050 -0.096 0.000 0.941 84 N CB 0.651 39.107 38.487 -0.051 0.000 1.120 84 N HN 0.505 nan 8.380 nan 0.000 0.505 85 N N 3.145 121.710 118.700 -0.226 0.000 2.476 85 N HA 0.179 4.920 4.740 0.001 0.000 0.257 85 N C -1.342 174.028 175.510 -0.233 0.000 0.970 85 N CA -0.106 52.819 53.050 -0.208 0.000 0.938 85 N CB 1.090 39.328 38.487 -0.415 0.000 1.144 85 N HN 0.607 nan 8.380 nan 0.000 0.500 86 E N 1.248 121.356 120.200 -0.153 0.000 2.191 86 E HA 0.468 4.819 4.350 0.001 0.000 0.274 86 E C -0.792 175.552 176.600 -0.426 0.000 0.948 86 E CA -0.862 55.363 56.400 -0.293 0.000 0.802 86 E CB 2.141 31.812 29.700 -0.047 0.000 1.137 86 E HN 0.189 nan 8.360 nan 0.000 0.397 87 V N 3.092 122.682 119.914 -0.539 0.000 2.540 87 V HA 0.275 4.396 4.120 0.001 0.000 0.302 87 V C -0.520 175.392 176.094 -0.304 0.000 1.035 87 V CA -0.831 61.210 62.300 -0.432 0.000 0.873 87 V CB 1.908 33.413 31.823 -0.530 0.000 0.992 87 V HN 0.406 nan 8.190 nan 0.000 0.428 88 V N 4.025 123.785 119.914 -0.256 0.000 2.293 88 V HA 0.546 4.666 4.120 0.001 0.000 0.275 88 V C -0.390 175.660 176.094 -0.073 0.000 1.021 88 V CA -0.293 61.907 62.300 -0.167 0.000 0.815 88 V CB 1.207 32.828 31.823 -0.337 0.000 1.025 88 V HN 0.956 nan 8.190 nan 0.000 0.448 89 E N 8.177 128.381 120.200 0.006 0.000 2.260 89 E HA 0.480 4.830 4.350 0.001 0.000 0.266 89 E C -2.131 174.488 176.600 0.032 0.000 0.887 89 E CA -1.881 54.532 56.400 0.022 0.000 0.777 89 E CB 2.692 32.425 29.700 0.055 0.000 1.205 89 E HN 0.254 nan 8.360 nan 0.000 0.414 90 P HA -0.088 nan 4.420 nan 0.000 0.219 90 P C 0.305 177.604 177.300 -0.002 0.000 1.150 90 P CA 0.423 63.526 63.100 0.005 0.000 0.814 90 P CB 0.358 32.045 31.700 -0.021 0.000 0.787 91 S N -0.563 115.129 115.700 -0.014 0.000 2.422 91 S HA 0.430 4.900 4.470 0.001 0.000 0.283 91 S C 1.467 176.067 174.600 0.000 0.000 1.163 91 S CA -0.134 58.062 58.200 -0.007 0.000 1.054 91 S CB 0.147 63.338 63.200 -0.015 0.000 0.967 91 S HN 0.136 nan 8.310 nan 0.000 0.499 92 A N 4.566 127.385 122.820 -0.003 0.000 1.978 92 A HA -0.018 4.303 4.320 0.001 0.000 0.220 92 A C 2.178 179.741 177.584 -0.034 0.000 1.170 92 A CA 2.041 54.065 52.037 -0.022 0.000 0.636 92 A CB -1.427 17.561 19.000 -0.021 0.000 0.810 92 A HN 1.044 nan 8.150 nan 0.000 0.448 93 E N -0.763 119.429 120.200 -0.012 0.000 2.072 93 E HA -0.232 4.118 4.350 0.001 0.000 0.191 93 E C 2.025 178.625 176.600 -0.000 0.000 0.985 93 E CA 1.480 57.873 56.400 -0.010 0.000 0.801 93 E CB -0.644 29.062 29.700 0.010 0.000 0.750 93 E HN 0.665 nan 8.360 nan 0.000 0.452 94 Q N -0.230 119.581 119.800 0.019 0.000 2.050 94 Q HA -0.028 4.313 4.340 0.001 0.000 0.202 94 Q C 2.507 178.536 176.000 0.048 0.000 0.980 94 Q CA 1.385 57.218 55.803 0.050 0.000 0.840 94 Q CB -0.333 28.439 28.738 0.057 0.000 0.898 94 Q HN 0.692 nan 8.270 nan 0.000 0.424 95 I N 0.680 121.233 120.570 -0.028 0.000 2.208 95 I HA -0.303 3.868 4.170 0.001 0.000 0.245 95 I C 2.358 178.294 176.117 -0.302 0.000 1.097 95 I CA 1.049 62.228 61.300 -0.201 0.000 1.363 95 I CB -0.476 37.368 38.000 -0.260 0.000 1.051 95 I HN 0.080 nan 8.210 nan 0.000 0.413 96 A N 1.051 123.758 122.820 -0.188 0.000 1.851 96 A HA -0.250 4.071 4.320 0.001 0.000 0.216 96 A C 2.341 179.852 177.584 -0.121 0.000 1.195 96 A CA 1.831 53.764 52.037 -0.174 0.000 0.622 96 A CB -0.552 18.384 19.000 -0.106 0.000 0.831 96 A HN 0.317 nan 8.150 nan 0.000 0.444 97 K N -1.924 118.449 120.400 -0.045 0.000 2.103 97 K HA -0.189 4.131 4.320 0.001 0.000 0.207 97 K C 1.991 178.601 176.600 0.017 0.000 1.048 97 K CA 1.737 58.019 56.287 -0.008 0.000 0.930 97 K CB -0.397 32.118 32.500 0.025 0.000 0.716 97 K HN 0.578 nan 8.250 nan 0.000 0.444 98 Y N 2.336 122.580 120.300 -0.093 0.000 2.145 98 Y HA -0.223 4.328 4.550 0.001 0.000 0.286 98 Y C 1.900 177.724 175.900 -0.127 0.000 1.145 98 Y CA 1.543 59.623 58.100 -0.033 0.000 1.148 98 Y CB 0.021 38.539 38.460 0.096 0.000 0.981 98 Y HN -0.064 nan 8.280 nan 0.000 0.507 99 K N -0.060 120.272 120.400 -0.114 0.000 2.097 99 K HA -0.201 4.120 4.320 0.001 0.000 0.206 99 K C 1.959 178.494 176.600 -0.107 0.000 1.049 99 K CA 1.805 57.929 56.287 -0.271 0.000 0.933 99 K CB -0.201 31.979 32.500 -0.533 0.000 0.717 99 K HN 0.471 nan 8.250 nan 0.000 0.442 100 E N 0.918 121.066 120.200 -0.086 0.000 2.023 100 E HA -0.227 4.124 4.350 0.001 0.000 0.196 100 E C 1.999 178.575 176.600 -0.039 0.000 1.003 100 E CA 1.096 57.463 56.400 -0.055 0.000 0.809 100 E CB -0.194 29.479 29.700 -0.046 0.000 0.755 100 E HN 0.079 nan 8.360 nan 0.000 0.449 101 L N 1.067 122.263 121.223 -0.045 0.000 2.043 101 L HA -0.199 4.141 4.340 0.001 0.000 0.212 101 L C 2.218 179.058 176.870 -0.051 0.000 1.075 101 L CA 1.534 56.339 54.840 -0.059 0.000 0.752 101 L CB -0.504 41.485 42.059 -0.116 0.000 0.891 101 L HN -0.017 nan 8.230 nan 0.000 0.432 102 V N -0.021 119.866 119.914 -0.045 0.000 2.295 102 V HA -0.262 3.859 4.120 0.001 0.000 0.246 102 V C 2.775 178.867 176.094 -0.003 0.000 1.049 102 V CA 1.628 63.893 62.300 -0.059 0.000 1.024 102 V CB -1.507 30.242 31.823 -0.123 0.000 0.648 102 V HN 0.605 nan 8.190 nan 0.000 0.447 103 A N -0.531 122.292 122.820 0.004 0.000 2.070 103 A HA -0.174 4.147 4.320 0.001 0.000 0.220 103 A C 2.129 179.723 177.584 0.017 0.000 1.159 103 A CA 1.391 53.440 52.037 0.020 0.000 0.656 103 A CB -0.375 18.630 19.000 0.007 0.000 0.800 103 A HN 0.561 nan 8.150 nan 0.000 0.453 104 K N -0.782 119.621 120.400 0.006 0.000 2.444 104 K HA 0.264 4.584 4.320 0.001 0.000 0.193 104 K C -0.312 176.297 176.600 0.016 0.000 1.024 104 K CA 0.114 56.405 56.287 0.007 0.000 1.077 104 K CB 0.147 32.644 32.500 -0.004 0.000 0.833 104 K HN 0.445 nan 8.250 nan 0.000 0.517 105 I N 1.418 122.005 120.570 0.027 0.000 2.359 105 I HA 0.074 4.245 4.170 0.001 0.000 0.294 105 I C 0.226 176.374 176.117 0.051 0.000 0.987 105 I CA -0.256 61.068 61.300 0.039 0.000 1.225 105 I CB 1.602 39.633 38.000 0.052 0.000 1.366 105 I HN 0.045 nan 8.210 nan 0.000 0.466 106 S N 4.646 120.372 115.700 0.044 0.000 2.411 106 S HA 0.608 5.079 4.470 0.001 0.000 0.294 106 S C 0.387 175.018 174.600 0.051 0.000 1.115 106 S CA 0.259 58.485 58.200 0.045 0.000 1.071 106 S CB 0.035 63.255 63.200 0.033 0.000 0.967 106 S HN 0.950 nan 8.310 nan 0.000 0.488 107 N N 1.391 120.128 118.700 0.062 0.000 3.685 107 N HA 0.037 4.778 4.740 0.001 0.000 0.263 107 N C -0.302 175.260 175.510 0.086 0.000 1.388 107 N CA 0.188 53.276 53.050 0.064 0.000 1.420 107 N CB -1.837 nan 38.487 nan 0.000 1.131 107 N HN 0.997 nan 8.380 nan 0.000 0.533 108 L N -0.783 120.500 121.223 0.100 0.000 4.228 108 L HA 0.280 4.621 4.340 0.001 0.000 0.415 108 L C 2.349 179.281 176.870 0.105 0.000 1.154 108 L CA 0.701 55.617 54.840 0.127 0.000 1.451 108 L CB -0.166 42.021 42.059 0.214 0.000 1.562 108 L HN 0.891 nan 8.230 nan 0.000 0.617 109 E N 1.304 121.554 120.200 0.083 0.000 2.315 109 E HA -0.319 4.032 4.350 0.001 0.000 0.215 109 E C 1.130 177.757 176.600 0.045 0.000 1.069 109 E CA 2.499 58.938 56.400 0.064 0.000 0.859 109 E CB -1.165 28.565 29.700 0.050 0.000 0.743 109 E HN 0.770 nan 8.360 nan 0.000 0.469 110 N N -0.593 118.128 118.700 0.035 0.000 2.362 110 N HA 0.291 5.032 4.740 0.001 0.000 0.211 110 N C -0.863 174.636 175.510 -0.019 0.000 1.170 110 N CA -0.009 53.048 53.050 0.012 0.000 0.828 110 N CB 0.812 39.309 38.487 0.016 0.000 1.034 110 N HN 0.284 nan 8.380 nan 0.000 0.475 111 V N 0.343 120.243 119.914 -0.024 0.000 2.638 111 V HA 0.614 4.735 4.120 0.001 0.000 0.306 111 V C -0.074 175.930 176.094 -0.150 0.000 1.052 111 V CA -1.107 61.112 62.300 -0.135 0.000 0.885 111 V CB 1.419 33.141 31.823 -0.169 0.000 0.999 111 V HN 0.055 nan 8.190 nan 0.000 0.424 112 K N 3.207 123.450 120.400 -0.262 0.000 2.413 112 K HA 0.852 5.173 4.320 0.001 0.000 0.257 112 K C -1.239 175.141 176.600 -0.366 0.000 0.946 112 K CA -0.421 55.766 56.287 -0.166 0.000 0.823 112 K CB 1.332 33.785 32.500 -0.079 0.000 1.109 112 K HN 0.484 nan 8.250 nan 0.000 0.427 113 F N 0.739 120.604 119.950 -0.141 0.000 2.440 113 F HA 0.782 5.310 4.527 0.001 0.000 0.328 113 F C 0.803 176.308 175.800 -0.493 0.000 1.070 113 F CA -0.702 57.035 58.000 -0.437 0.000 1.011 113 F CB 2.583 41.154 39.000 -0.715 0.000 1.226 113 F HN 0.657 nan 8.300 nan 0.000 0.491 114 A N 1.945 124.413 122.820 -0.586 0.000 2.491 114 A HA 0.497 4.818 4.320 0.001 0.000 0.293 114 A C -1.815 175.340 177.584 -0.716 0.000 1.047 114 A CA -0.685 51.102 52.037 -0.417 0.000 0.735 114 A CB 0.754 19.621 19.000 -0.221 0.000 1.281 114 A HN 0.713 nan 8.150 nan 0.000 0.398 115 W N 1.988 123.109 121.300 -0.298 0.000 2.570 115 W HA 0.515 5.176 4.660 0.002 0.000 0.337 115 W C -0.648 175.665 176.519 -0.343 0.000 1.067 115 W CA -0.223 56.910 57.345 -0.354 0.000 1.229 115 W CB 1.528 30.858 29.460 -0.216 0.000 1.355 115 W HN 0.646 nan 8.180 nan 0.000 0.555 116 H N 1.715 120.873 119.070 0.146 0.000 2.887 116 H HA 0.105 4.662 4.556 0.001 0.000 0.300 116 H C -0.091 175.291 175.328 0.091 0.000 1.038 116 H CA -0.776 55.340 56.048 0.113 0.000 1.352 116 H CB 1.439 31.254 29.762 0.089 0.000 1.473 116 H HN 0.206 nan 8.280 nan 0.000 0.503 117 K N 4.409 124.931 120.400 0.203 0.000 2.081 117 K HA 0.048 4.369 4.320 0.001 0.000 0.230 117 K C -0.351 176.312 176.600 0.105 0.000 1.199 117 K CA 0.201 56.559 56.287 0.120 0.000 1.130 117 K CB -0.024 32.526 32.500 0.082 0.000 1.386 117 K HN 0.791 nan 8.250 nan 0.000 0.280 118 E N 0.246 120.509 120.200 0.106 0.000 2.449 118 E HA 0.206 4.557 4.350 0.001 0.000 0.278 118 E C -1.116 175.530 176.600 0.077 0.000 1.059 118 E CA -1.135 55.321 56.400 0.093 0.000 0.854 118 E CB 0.615 30.393 29.700 0.130 0.000 1.465 118 E HN 0.238 nan 8.360 nan 0.000 0.462 119 T N -1.937 112.663 114.554 0.076 0.000 2.902 119 T HA 0.235 4.585 4.350 0.001 0.000 0.283 119 T C 1.253 176.024 174.700 0.118 0.000 1.009 119 T CA -0.074 62.066 62.100 0.067 0.000 1.051 119 T CB 1.468 70.362 68.868 0.044 0.000 0.999 119 T HN 0.679 nan 8.240 nan 0.000 0.474 120 S N 1.747 117.517 115.700 0.116 0.000 2.400 120 S HA -0.234 4.236 4.470 0.001 0.000 0.234 120 S C 2.159 176.914 174.600 0.257 0.000 1.049 120 S CA 1.917 60.254 58.200 0.229 0.000 1.039 120 S CB -1.179 62.138 63.200 0.194 0.000 0.856 120 S HN 0.807 nan 8.310 nan 0.000 0.465 121 S N 1.354 117.125 115.700 0.119 0.000 2.357 121 S HA -0.076 4.395 4.470 0.001 0.000 0.221 121 S C 1.918 176.510 174.600 -0.013 0.000 1.031 121 S CA 1.115 59.326 58.200 0.018 0.000 0.982 121 S CB -0.575 62.624 63.200 -0.002 0.000 0.853 121 S HN 0.754 nan 8.310 nan 0.000 0.458 122 E N -0.387 119.833 120.200 0.033 0.000 2.058 122 E HA -0.201 4.150 4.350 0.001 0.000 0.194 122 E C 1.888 178.507 176.600 0.032 0.000 0.997 122 E CA 1.555 57.966 56.400 0.019 0.000 0.801 122 E CB -0.416 29.309 29.700 0.042 0.000 0.746 122 E HN 0.731 nan 8.360 nan 0.000 0.450 123 Y N 1.996 122.290 120.300 -0.010 0.000 2.207 123 Y HA -0.300 4.251 4.550 0.001 0.000 0.287 123 Y C 2.472 178.347 175.900 -0.041 0.000 1.156 123 Y CA 2.113 60.221 58.100 0.012 0.000 1.182 123 Y CB -0.135 38.391 38.460 0.110 0.000 0.979 123 Y HN 0.006 nan 8.280 nan 0.000 0.521 124 Q N -0.489 119.230 119.800 -0.135 0.000 2.050 124 Q HA -0.183 4.157 4.340 0.001 0.000 0.202 124 Q C 2.301 177.974 176.000 -0.544 0.000 0.980 124 Q CA 2.172 57.591 55.803 -0.639 0.000 0.840 124 Q CB -0.166 28.024 28.738 -0.914 0.000 0.898 124 Q HN 0.524 nan 8.270 nan 0.000 0.424 125 S N 0.602 116.101 115.700 -0.335 0.000 2.351 125 S HA -0.191 4.279 4.470 0.001 0.000 0.220 125 S C 1.816 176.298 174.600 -0.197 0.000 1.035 125 S CA 1.313 59.371 58.200 -0.237 0.000 1.031 125 S CB -0.463 62.646 63.200 -0.152 0.000 0.928 125 S HN 0.377 nan 8.310 nan 0.000 0.433 126 R N 0.382 120.776 120.500 -0.178 0.000 2.153 126 R HA -0.145 4.195 4.340 0.001 0.000 0.252 126 R C 2.196 178.387 176.300 -0.182 0.000 1.158 126 R CA 1.616 57.622 56.100 -0.158 0.000 0.975 126 R CB -0.267 29.943 30.300 -0.150 0.000 0.871 126 R HN 0.344 nan 8.270 nan 0.000 0.450 127 M N -0.094 119.351 119.600 -0.259 0.000 2.156 127 M HA -0.100 4.381 4.480 0.001 0.000 0.264 127 M C 2.188 178.439 176.300 -0.083 0.000 1.067 127 M CA 1.178 56.366 55.300 -0.187 0.000 1.131 127 M CB -0.574 31.907 32.600 -0.199 0.000 1.368 127 M HN 0.193 nan 8.290 nan 0.000 0.416 128 L N -0.256 120.908 121.223 -0.099 0.000 2.549 128 L HA -0.168 4.173 4.340 0.001 0.000 0.230 128 L C 2.307 179.143 176.870 -0.057 0.000 1.162 128 L CA 0.667 55.473 54.840 -0.057 0.000 0.834 128 L CB -0.393 41.600 42.059 -0.110 0.000 0.947 128 L HN 0.407 nan 8.230 nan 0.000 0.452 129 E N 0.295 120.452 120.200 -0.071 0.000 2.042 129 E HA -0.045 4.305 4.350 0.001 0.000 0.189 129 E C 0.478 177.053 176.600 -0.042 0.000 0.974 129 E CA 0.269 56.635 56.400 -0.057 0.000 0.806 129 E CB 0.361 30.023 29.700 -0.063 0.000 0.769 129 E HN 0.343 nan 8.360 nan 0.000 0.451 130 K N 0.959 121.333 120.400 -0.044 0.000 2.451 130 K HA 0.005 4.326 4.320 0.001 0.000 0.280 130 K C 1.038 177.624 176.600 -0.023 0.000 1.020 130 K CA 0.264 56.531 56.287 -0.032 0.000 1.008 130 K CB 1.070 33.549 32.500 -0.034 0.000 0.917 130 K HN 0.027 nan 8.250 nan 0.000 0.478 131 K N 2.662 123.050 120.400 -0.020 0.000 2.015 131 K HA -0.208 4.113 4.320 0.001 0.000 0.216 131 K C 1.253 177.844 176.600 -0.015 0.000 1.052 131 K CA 2.369 58.647 56.287 -0.016 0.000 0.937 131 K CB -1.371 31.120 32.500 -0.015 0.000 0.719 131 K HN 0.825 nan 8.250 nan 0.000 0.446 132 E N -0.505 119.684 120.200 -0.017 0.000 2.383 132 E HA 0.553 4.904 4.350 0.001 0.000 0.264 132 E C -0.203 176.387 176.600 -0.017 0.000 1.050 132 E CA -0.074 56.314 56.400 -0.020 0.000 0.896 132 E CB 0.695 30.380 29.700 -0.026 0.000 0.982 132 E HN 0.603 nan 8.360 nan 0.000 0.424 133 L N 1.966 123.177 121.223 -0.021 0.000 2.353 133 L HA 0.534 4.875 4.340 0.001 0.000 0.270 133 L C 0.822 177.671 176.870 -0.034 0.000 1.003 133 L CA -0.002 54.828 54.840 -0.016 0.000 0.862 133 L CB 0.907 42.955 42.059 -0.018 0.000 1.221 133 L HN 0.891 nan 8.230 nan 0.000 0.430 134 Q N 3.594 123.379 119.800 -0.026 0.000 2.524 134 Q HA 0.391 4.732 4.340 0.001 0.000 0.246 134 Q C -0.466 175.468 176.000 -0.110 0.000 1.063 134 Q CA 0.323 56.069 55.803 -0.095 0.000 0.945 134 Q CB 0.247 28.923 28.738 -0.103 0.000 1.292 134 Q HN 0.508 nan 8.270 nan 0.000 0.518 135 K N -0.605 119.636 120.400 -0.265 0.000 2.385 135 K HA 0.631 4.951 4.320 0.001 0.000 0.248 135 K C -1.414 174.945 176.600 -0.403 0.000 0.955 135 K CA -0.477 55.700 56.287 -0.184 0.000 0.816 135 K CB 1.850 34.278 32.500 -0.121 0.000 1.250 135 K HN 0.824 nan 8.250 nan 0.000 0.434 136 W N 0.325 121.613 121.300 -0.021 0.000 2.864 136 W HA 0.338 4.999 4.660 0.001 0.000 0.343 136 W C 0.742 177.270 176.519 0.014 0.000 1.109 136 W CA -0.568 56.778 57.345 0.002 0.000 1.192 136 W CB 1.122 30.590 29.460 0.013 0.000 1.426 136 W HN 0.529 nan 8.180 nan 0.000 0.529 137 D N 0.592 121.158 120.400 0.277 0.000 2.327 137 D HA 0.055 4.695 4.640 0.001 0.000 0.205 137 D C -0.498 176.008 176.300 0.343 0.000 0.989 137 D CA 0.991 55.116 54.000 0.207 0.000 0.873 137 D CB 0.680 41.540 40.800 0.101 0.000 0.955 137 D HN 0.054 nan 8.370 nan 0.000 0.515 138 F N 0.919 120.972 119.950 0.171 0.000 2.623 138 F HA 0.361 4.888 4.527 0.001 0.000 0.323 138 F C -1.807 174.051 175.800 0.096 0.000 1.158 138 F CA -0.906 57.178 58.000 0.140 0.000 1.030 138 F CB 1.116 40.201 39.000 0.140 0.000 1.280 138 F HN -0.340 nan 8.300 nan 0.000 0.474 139 I N 5.360 125.622 120.570 -0.513 0.000 2.608 139 I HA 0.498 4.669 4.170 0.001 0.000 0.295 139 I C -1.401 174.318 176.117 -0.664 0.000 1.049 139 I CA -0.887 60.090 61.300 -0.538 0.000 1.063 139 I CB 2.446 40.233 38.000 -0.355 0.000 1.248 139 I HN 0.731 nan 8.210 nan 0.000 0.424 140 H N 3.464 122.231 119.070 -0.505 0.000 2.954 140 H HA 0.655 5.211 4.556 0.001 0.000 0.361 140 H C -1.658 173.511 175.328 -0.265 0.000 1.122 140 H CA -1.227 54.600 56.048 -0.368 0.000 1.217 140 H CB 1.331 30.939 29.762 -0.257 0.000 1.776 140 H HN 0.463 nan 8.280 nan 0.000 0.533 141 M N 4.268 123.830 119.600 -0.065 0.000 2.016 141 M HA 0.335 4.816 4.480 0.001 0.000 0.315 141 M C -1.122 175.171 176.300 -0.012 0.000 0.930 141 M CA -0.515 54.730 55.300 -0.092 0.000 0.899 141 M CB 1.355 33.844 32.600 -0.185 0.000 1.401 141 M HN 0.457 nan 8.290 nan 0.000 0.386 142 I N 3.895 124.515 120.570 0.083 0.000 2.322 142 I HA 0.090 4.260 4.170 0.001 0.000 0.292 142 I C 0.795 176.961 176.117 0.081 0.000 1.060 142 I CA 0.208 61.550 61.300 0.069 0.000 1.309 142 I CB 0.528 38.601 38.000 0.122 0.000 1.415 142 I HN 0.814 nan 8.210 nan 0.000 0.492 143 Q N 5.007 124.829 119.800 0.037 0.000 2.434 143 Q HA -0.226 4.115 4.340 0.001 0.000 0.299 143 Q C 0.521 176.655 176.000 0.224 0.000 1.286 143 Q CA 0.943 56.836 55.803 0.151 0.000 0.872 143 Q CB -1.010 27.905 28.738 0.295 0.000 1.193 143 Q HN 0.879 nan 8.270 nan 0.000 0.466 144 M N -4.714 114.903 119.600 0.027 0.000 2.268 144 M HA 0.241 4.722 4.480 0.001 0.000 0.355 144 M C 0.946 177.202 176.300 -0.074 0.000 0.938 144 M CA 0.503 55.908 55.300 0.174 0.000 1.025 144 M CB -0.092 32.614 32.600 0.176 0.000 1.773 144 M HN 0.088 nan 8.290 nan 0.000 0.613 145 L N -0.115 120.884 121.223 -0.374 0.000 2.265 145 L HA -0.111 4.230 4.340 0.001 0.000 0.215 145 L C 1.730 178.337 176.870 -0.439 0.000 1.117 145 L CA 1.304 55.920 54.840 -0.374 0.000 0.782 145 L CB -0.850 40.964 42.059 -0.408 0.000 0.914 145 L HN 0.318 nan 8.230 nan 0.000 0.441 146 Y N -1.352 118.681 120.300 -0.444 0.000 2.256 146 Y HA -0.243 4.307 4.550 0.001 0.000 0.288 146 Y C 1.854 177.346 175.900 -0.681 0.000 1.155 146 Y CA 1.087 58.787 58.100 -0.668 0.000 1.203 146 Y CB -0.835 36.993 38.460 -1.053 0.000 0.980 146 Y HN 0.153 nan 8.280 nan 0.000 0.530 147 Y N -1.396 118.935 120.300 0.052 0.000 2.461 147 Y HA 0.294 4.845 4.550 0.001 0.000 0.277 147 Y C 0.428 176.311 175.900 -0.028 0.000 1.182 147 Y CA -0.983 57.115 58.100 -0.002 0.000 1.276 147 Y CB -0.420 38.033 38.460 -0.012 0.000 1.087 147 Y HN -0.268 nan 8.280 nan 0.000 0.519 148 V N 0.882 120.799 119.914 0.006 0.000 2.439 148 V HA 0.151 4.271 4.120 0.001 0.000 0.282 148 V C 1.082 177.164 176.094 -0.019 0.000 1.039 148 V CA -0.750 61.553 62.300 0.005 0.000 0.913 148 V CB 1.823 33.638 31.823 -0.014 0.000 0.983 148 V HN 0.006 nan 8.190 nan 0.000 0.460 149 K N 3.159 123.555 120.400 -0.007 0.000 1.967 149 K HA -0.065 4.255 4.320 0.001 0.000 0.212 149 K C 0.971 177.553 176.600 -0.030 0.000 1.044 149 K CA 1.436 57.710 56.287 -0.023 0.000 0.942 149 K CB -0.097 32.392 32.500 -0.019 0.000 0.726 149 K HN 0.686 nan 8.250 nan 0.000 0.440 150 D N 1.008 121.395 120.400 -0.021 0.000 2.500 150 D HA 0.048 4.689 4.640 0.001 0.000 0.219 150 D C 1.064 177.358 176.300 -0.009 0.000 1.137 150 D CA -0.148 53.839 54.000 -0.021 0.000 0.946 150 D CB 0.155 40.941 40.800 -0.023 0.000 1.022 150 D HN 0.049 nan 8.370 nan 0.000 0.518 151 I N 3.988 124.545 120.570 -0.022 0.000 2.091 151 I HA -0.192 3.978 4.170 0.001 0.000 0.239 151 I C -0.612 175.508 176.117 0.005 0.000 1.061 151 I CA 1.029 62.318 61.300 -0.018 0.000 1.317 151 I CB -2.373 35.597 38.000 -0.050 0.000 1.031 151 I HN 0.314 nan 8.210 nan 0.000 0.401 152 P HA -0.168 nan 4.420 nan 0.000 0.216 152 P C 1.718 179.037 177.300 0.032 0.000 1.157 152 P CA 2.387 65.491 63.100 0.007 0.000 0.880 152 P CB -0.046 31.651 31.700 -0.004 0.000 0.791 153 A N -1.418 121.417 122.820 0.025 0.000 1.972 153 A HA -0.163 4.158 4.320 0.001 0.000 0.219 153 A C 2.198 179.832 177.584 0.082 0.000 1.169 153 A CA 2.256 54.313 52.037 0.034 0.000 0.635 153 A CB -1.757 17.239 19.000 -0.006 0.000 0.810 153 A HN 0.164 nan 8.150 nan 0.000 0.446 154 T N 0.514 115.129 114.554 0.101 0.000 2.701 154 T HA -0.054 4.297 4.350 0.001 0.000 0.263 154 T C 1.849 176.729 174.700 0.299 0.000 1.040 154 T CA 1.326 63.559 62.100 0.222 0.000 1.147 154 T CB -0.412 68.585 68.868 0.215 0.000 0.865 154 T HN 0.359 nan 8.240 nan 0.000 0.426 155 L N 0.678 122.009 121.223 0.180 0.000 1.990 155 L HA -0.198 4.143 4.340 0.001 0.000 0.213 155 L C 2.821 179.802 176.870 0.186 0.000 1.072 155 L CA 1.627 56.561 54.840 0.158 0.000 0.755 155 L CB -0.550 41.543 42.059 0.056 0.000 0.889 155 L HN 0.226 nan 8.230 nan 0.000 0.432 156 K N -0.541 119.946 120.400 0.146 0.000 2.026 156 K HA -0.226 4.095 4.320 0.001 0.000 0.208 156 K C 2.156 178.871 176.600 0.191 0.000 1.048 156 K CA 1.745 58.121 56.287 0.149 0.000 0.929 156 K CB -0.227 32.335 32.500 0.104 0.000 0.713 156 K HN 0.094 nan 8.250 nan 0.000 0.439 157 F N 0.725 120.673 119.950 -0.003 0.000 2.075 157 F HA -0.212 4.316 4.527 0.001 0.000 0.297 157 F C 1.792 177.494 175.800 -0.162 0.000 1.113 157 F CA 1.522 59.441 58.000 -0.135 0.000 1.218 157 F CB -0.464 38.351 39.000 -0.308 0.000 0.984 157 F HN -0.076 nan 8.300 nan 0.000 0.472 158 F N 0.048 120.014 119.950 0.028 0.000 2.234 158 F HA -0.164 4.364 4.527 0.001 0.000 0.299 158 F C 2.827 178.560 175.800 -0.112 0.000 1.087 158 F CA 1.704 59.616 58.000 -0.147 0.000 1.340 158 F CB -1.222 37.780 39.000 0.004 0.000 1.031 158 F HN 0.245 nan 8.300 nan 0.000 0.500 159 H N -0.147 118.968 119.070 0.075 0.000 2.387 159 H HA -0.141 4.415 4.556 0.001 0.000 0.299 159 H C 2.241 177.563 175.328 -0.009 0.000 1.090 159 H CA 1.687 57.763 56.048 0.047 0.000 1.332 159 H CB -0.140 29.656 29.762 0.056 0.000 1.386 159 H HN 0.311 nan 8.280 nan 0.000 0.516 160 S N 0.378 115.989 115.700 -0.149 0.000 2.547 160 S HA -0.004 4.467 4.470 0.001 0.000 0.235 160 S C 1.944 176.395 174.600 -0.248 0.000 0.980 160 S CA 0.370 58.444 58.200 -0.210 0.000 0.941 160 S CB -0.480 62.656 63.200 -0.107 0.000 0.763 160 S HN 0.462 nan 8.310 nan 0.000 0.532 161 L N 0.605 121.680 121.223 -0.248 0.000 2.592 161 L HA 0.376 4.717 4.340 0.001 0.000 0.227 161 L C 0.206 177.087 176.870 0.019 0.000 1.127 161 L CA -0.101 54.681 54.840 -0.096 0.000 0.884 161 L CB -0.276 41.784 42.059 0.002 0.000 1.065 161 L HN 0.277 nan 8.230 nan 0.000 0.457 162 L N 0.756 121.927 121.223 -0.086 0.000 2.418 162 L HA 0.194 4.534 4.340 0.001 0.000 0.274 162 L C 1.228 178.077 176.870 -0.035 0.000 1.135 162 L CA -0.279 54.538 54.840 -0.037 0.000 0.870 162 L CB 0.654 42.645 42.059 -0.113 0.000 1.154 162 L HN 0.034 nan 8.230 nan 0.000 0.462 163 G N 2.360 111.169 108.800 0.016 0.000 2.516 163 G HA2 0.185 4.146 3.960 0.001 0.000 0.276 163 G HA3 0.185 4.146 3.960 0.001 0.000 0.276 163 G C -0.186 174.717 174.900 0.004 0.000 1.390 163 G CA -0.494 44.601 45.100 -0.008 0.000 1.050 163 G HN 0.499 nan 8.290 nan 0.000 0.519 164 T N 0.712 115.267 114.554 0.002 0.000 2.888 164 T HA 0.173 4.524 4.350 0.001 0.000 0.301 164 T C 0.665 175.387 174.700 0.036 0.000 1.001 164 T CA 0.704 62.813 62.100 0.016 0.000 1.147 164 T CB 0.284 69.156 68.868 0.008 0.000 0.931 164 T HN 0.613 nan 8.240 nan 0.000 0.541 165 N N -0.341 118.390 118.700 0.052 0.000 2.778 165 N HA -0.189 4.552 4.740 0.001 0.000 0.249 165 N C 0.131 175.702 175.510 0.102 0.000 1.069 165 N CA 0.909 54.004 53.050 0.074 0.000 0.831 165 N CB -1.215 37.312 38.487 0.067 0.000 1.142 165 N HN 0.872 nan 8.380 nan 0.000 0.573 166 A N 0.033 122.914 122.820 0.102 0.000 2.327 166 A HA 0.608 4.928 4.320 0.001 0.000 0.255 166 A C 0.498 178.194 177.584 0.186 0.000 1.099 166 A CA 0.386 52.512 52.037 0.149 0.000 0.801 166 A CB 0.674 19.746 19.000 0.121 0.000 1.062 166 A HN 0.197 nan 8.150 nan 0.000 0.496 167 K N -0.347 120.213 120.400 0.266 0.000 2.527 167 K HA 0.503 4.824 4.320 0.001 0.000 0.260 167 K C -1.432 175.234 176.600 0.110 0.000 0.937 167 K CA -0.397 56.051 56.287 0.267 0.000 0.826 167 K CB 2.380 35.119 32.500 0.400 0.000 1.359 167 K HN 0.740 nan 8.250 nan 0.000 0.434 168 M N 3.401 123.035 119.600 0.057 0.000 2.253 168 M HA 0.361 4.841 4.480 0.001 0.000 0.314 168 M C -1.799 174.484 176.300 -0.028 0.000 1.019 168 M CA -1.152 54.089 55.300 -0.099 0.000 0.932 168 M CB 1.183 33.781 32.600 -0.003 0.000 1.606 168 M HN 0.604 nan 8.290 nan 0.000 0.430 169 L N 6.774 127.921 121.223 -0.127 0.000 2.322 169 L HA 0.732 5.073 4.340 0.001 0.000 0.281 169 L C -1.717 175.160 176.870 0.013 0.000 1.014 169 L CA -0.179 54.701 54.840 0.066 0.000 0.815 169 L CB 1.447 43.642 42.059 0.225 0.000 1.247 169 L HN 0.748 nan 8.230 nan 0.000 0.421 170 I N 5.820 126.399 120.570 0.016 0.000 2.545 170 I HA 0.470 4.640 4.170 0.001 0.000 0.292 170 I C -0.846 175.201 176.117 -0.117 0.000 1.040 170 I CA -0.545 60.720 61.300 -0.059 0.000 1.068 170 I CB 2.107 40.054 38.000 -0.087 0.000 1.251 170 I HN 0.498 nan 8.210 nan 0.000 0.424 171 I N 6.692 127.156 120.570 -0.177 0.000 2.447 171 I HA 0.566 4.736 4.170 0.001 0.000 0.287 171 I C -0.631 175.338 176.117 -0.246 0.000 1.023 171 I CA -0.822 60.286 61.300 -0.320 0.000 1.083 171 I CB 1.941 39.715 38.000 -0.377 0.000 1.245 171 I HN 0.303 nan 8.210 nan 0.000 0.434 172 V N 3.621 123.391 119.914 -0.240 0.000 3.181 172 V HA 0.620 4.740 4.120 0.001 0.000 0.308 172 V C -0.062 176.007 176.094 -0.042 0.000 1.214 172 V CA -1.006 61.227 62.300 -0.112 0.000 1.053 172 V CB 1.642 33.374 31.823 -0.151 0.000 1.069 172 V HN 0.489 nan 8.190 nan 0.000 0.441 173 V N -0.194 119.785 119.914 0.108 0.000 2.872 173 V HA 0.497 4.618 4.120 0.001 0.000 0.307 173 V C 0.816 176.956 176.094 0.077 0.000 1.072 173 V CA 0.715 63.069 62.300 0.091 0.000 1.148 173 V CB 0.774 32.637 31.823 0.066 0.000 0.954 173 V HN 1.490 nan 8.190 nan 0.000 0.490 174 S N 3.175 118.914 115.700 0.064 0.000 2.576 174 S HA 0.390 4.861 4.470 0.001 0.000 0.276 174 S C 1.448 176.075 174.600 0.045 0.000 1.339 174 S CA 0.073 58.300 58.200 0.046 0.000 1.039 174 S CB 0.886 64.113 63.200 0.046 0.000 0.902 174 S HN 1.493 nan 8.310 nan 0.000 0.516 175 G N 1.417 110.239 108.800 0.037 0.000 2.679 175 G HA2 -0.008 3.953 3.960 0.001 0.000 0.212 175 G HA3 -0.008 3.953 3.960 0.001 0.000 0.212 175 G C 0.649 175.544 174.900 -0.008 0.000 1.137 175 G CA 0.566 45.685 45.100 0.032 0.000 0.787 175 G HN 1.022 nan 8.290 nan 0.000 0.534 176 S N 0.129 115.817 115.700 -0.019 0.000 2.312 176 S HA 0.592 5.062 4.470 0.001 0.000 0.211 176 S C 0.040 174.582 174.600 -0.098 0.000 1.315 176 S CA 0.030 58.197 58.200 -0.054 0.000 1.267 176 S CB 0.373 63.557 63.200 -0.026 0.000 1.072 176 S HN 0.450 nan 8.310 nan 0.000 0.490 177 S N -0.199 115.409 115.700 -0.153 0.000 2.697 177 S HA 0.804 5.274 4.470 0.001 0.000 0.289 177 S C 1.169 175.475 174.600 -0.491 0.000 1.149 177 S CA -0.346 57.704 58.200 -0.251 0.000 0.850 177 S CB 0.737 63.883 63.200 -0.090 0.000 1.151 177 S HN 0.408 nan 8.310 nan 0.000 0.491 178 G N 0.176 108.457 108.800 -0.864 0.000 2.446 178 G HA2 -0.148 3.813 3.960 0.001 0.000 0.217 178 G HA3 -0.148 3.813 3.960 0.001 0.000 0.217 178 G C 0.936 175.264 174.900 -0.953 0.000 1.168 178 G CA 0.767 45.072 45.100 -1.326 0.000 0.771 178 G HN 0.826 nan 8.290 nan 0.000 0.551 179 W N 0.943 121.834 121.300 -0.681 0.000 2.290 179 W HA -0.147 4.514 4.660 0.001 0.000 0.318 179 W C 2.274 178.141 176.519 -1.086 0.000 1.248 179 W CA 1.141 57.865 57.345 -1.035 0.000 1.263 179 W CB -0.474 28.286 29.460 -1.166 0.000 1.147 179 W HN 0.314 nan 8.180 nan 0.000 0.494 180 D N 0.348 120.512 120.400 -0.394 0.000 2.137 180 D HA -0.241 4.400 4.640 0.001 0.000 0.193 180 D C 2.205 178.407 176.300 -0.163 0.000 0.993 180 D CA 2.444 56.353 54.000 -0.151 0.000 0.846 180 D CB -0.166 40.576 40.800 -0.096 0.000 0.990 180 D HN -0.189 nan 8.370 nan 0.000 0.448 181 K N 0.136 120.341 120.400 -0.325 0.000 2.089 181 K HA -0.194 4.127 4.320 0.001 0.000 0.210 181 K C 2.244 178.726 176.600 -0.198 0.000 1.048 181 K CA 0.864 56.945 56.287 -0.344 0.000 0.926 181 K CB -1.250 30.801 32.500 -0.748 0.000 0.714 181 K HN 0.323 nan 8.250 nan 0.000 0.448 182 L N 0.582 121.605 121.223 -0.334 0.000 1.989 182 L HA -0.134 4.206 4.340 0.001 0.000 0.211 182 L C 2.132 179.140 176.870 0.230 0.000 1.071 182 L CA 1.803 56.701 54.840 0.096 0.000 0.749 182 L CB -0.883 41.163 42.059 -0.021 0.000 0.890 182 L HN 0.191 nan 8.230 nan 0.000 0.431 183 W N 0.402 121.738 121.300 0.060 0.000 2.388 183 W HA -0.079 4.582 4.660 0.001 0.000 0.294 183 W C 2.602 179.163 176.519 0.070 0.000 1.212 183 W CA 1.096 58.429 57.345 -0.019 0.000 1.271 183 W CB -0.965 28.431 29.460 -0.107 0.000 1.126 183 W HN 0.247 nan 8.180 nan 0.000 0.535 184 K N 0.255 120.828 120.400 0.287 0.000 2.147 184 K HA -0.184 4.137 4.320 0.001 0.000 0.205 184 K C 2.003 178.663 176.600 0.098 0.000 1.049 184 K CA 1.514 57.905 56.287 0.174 0.000 0.936 184 K CB -0.147 32.419 32.500 0.110 0.000 0.722 184 K HN 0.026 nan 8.250 nan 0.000 0.446 185 K N -0.830 119.632 120.400 0.103 0.000 2.276 185 K HA 0.008 4.329 4.320 0.001 0.000 0.198 185 K C 0.852 177.235 176.600 -0.361 0.000 1.052 185 K CA 0.568 56.800 56.287 -0.091 0.000 0.984 185 K CB 0.419 32.896 32.500 -0.038 0.000 0.836 185 K HN 0.056 nan 8.250 nan 0.000 0.490 186 Y N -1.205 119.065 120.300 -0.050 0.000 2.430 186 Y HA 0.296 4.847 4.550 0.001 0.000 0.254 186 Y C 1.910 177.474 175.900 -0.560 0.000 1.088 186 Y CA -0.013 57.912 58.100 -0.292 0.000 1.267 186 Y CB 0.081 38.315 38.460 -0.377 0.000 1.204 186 Y HN 0.090 nan 8.280 nan 0.000 0.515 187 G N 0.979 109.712 108.800 -0.113 0.000 2.599 187 G HA2 -0.382 3.579 3.960 0.001 0.000 0.219 187 G HA3 -0.382 3.579 3.960 0.001 0.000 0.219 187 G C 1.771 176.720 174.900 0.081 0.000 1.193 187 G CA 1.823 47.000 45.100 0.129 0.000 0.778 187 G HN 0.436 nan 8.290 nan 0.000 0.589 188 S N -0.139 115.590 115.700 0.049 0.000 2.559 188 S HA -0.024 4.447 4.470 0.001 0.000 0.250 188 S C 1.791 176.409 174.600 0.030 0.000 0.977 188 S CA 1.233 59.450 58.200 0.028 0.000 0.958 188 S CB -0.139 63.065 63.200 0.007 0.000 0.751 188 S HN 0.549 nan 8.310 nan 0.000 0.534 189 R N -0.874 119.626 120.500 0.001 0.000 2.476 189 R HA 0.439 4.780 4.340 0.001 0.000 0.276 189 R C -0.225 176.258 176.300 0.305 0.000 0.941 189 R CA -0.203 55.954 56.100 0.094 0.000 1.088 189 R CB 0.417 30.764 30.300 0.079 0.000 1.216 189 R HN 0.395 nan 8.270 nan 0.000 0.533 190 F N 1.783 121.874 119.950 0.235 0.000 2.461 190 F HA 0.420 4.947 4.527 0.001 0.000 0.332 190 F C -1.523 174.375 175.800 0.163 0.000 1.073 190 F CA -2.939 55.198 58.000 0.228 0.000 1.017 190 F CB 0.833 39.994 39.000 0.268 0.000 1.301 190 F HN -0.224 nan 8.300 nan 0.000 0.492 191 P HA 0.113 nan 4.420 nan 0.000 0.274 191 P C -0.989 176.400 177.300 0.148 0.000 1.291 191 P CA -0.011 63.205 63.100 0.194 0.000 0.815 191 P CB 0.433 32.219 31.700 0.143 0.000 0.897 192 Q N 3.145 122.993 119.800 0.080 0.000 2.324 192 Q HA 0.101 4.442 4.340 0.001 0.000 0.257 192 Q C 0.003 175.981 176.000 -0.036 0.000 1.080 192 Q CA -0.136 55.650 55.803 -0.028 0.000 0.907 192 Q CB -0.073 28.621 28.738 -0.073 0.000 1.274 192 Q HN 0.472 nan 8.270 nan 0.000 0.434 193 D N 1.611 121.982 120.400 -0.048 0.000 2.264 193 D HA 0.012 4.652 4.640 0.001 0.000 0.250 193 D C 0.348 176.612 176.300 -0.059 0.000 1.113 193 D CA -0.345 53.636 54.000 -0.032 0.000 0.871 193 D CB 1.206 42.003 40.800 -0.004 0.000 1.167 193 D HN 0.707 nan 8.370 nan 0.000 0.447 194 D N 3.258 123.634 120.400 -0.040 0.000 2.172 194 D HA -0.190 4.450 4.640 0.001 0.000 0.196 194 D C 1.782 178.058 176.300 -0.040 0.000 0.999 194 D CA 1.150 55.124 54.000 -0.043 0.000 0.856 194 D CB 0.321 41.104 40.800 -0.027 0.000 0.934 194 D HN 0.505 nan 8.370 nan 0.000 0.453 195 L N -0.202 121.008 121.223 -0.021 0.000 2.341 195 L HA 0.080 4.421 4.340 0.001 0.000 0.214 195 L C 1.734 178.625 176.870 0.034 0.000 1.115 195 L CA -0.152 54.693 54.840 0.009 0.000 0.820 195 L CB 0.007 42.077 42.059 0.018 0.000 0.944 195 L HN 0.113 nan 8.230 nan 0.000 0.452 196 C N 0.219 119.514 119.300 -0.008 0.000 2.325 196 C HA 0.534 4.995 4.460 0.001 0.000 0.370 196 C C -0.117 174.767 174.990 -0.176 0.000 1.217 196 C CA -0.271 58.715 59.018 -0.053 0.000 2.254 196 C CB 1.326 29.053 27.740 -0.021 0.000 2.282 196 C HN 0.508 nan 8.230 nan 0.000 0.564 197 Q N 2.476 122.143 119.800 -0.223 0.000 2.371 197 Q HA 0.288 4.628 4.340 0.001 0.000 0.244 197 Q C -1.852 174.010 176.000 -0.229 0.000 0.882 197 Q CA -0.335 55.305 55.803 -0.272 0.000 0.866 197 Q CB 0.873 29.502 28.738 -0.182 0.000 1.399 197 Q HN 0.880 nan 8.270 nan 0.000 0.432 198 Y N 3.923 123.940 120.300 -0.470 0.000 2.650 198 Y HA 0.212 4.763 4.550 0.001 0.000 0.331 198 Y C 0.141 175.841 175.900 -0.335 0.000 1.165 198 Y CA -0.368 57.239 58.100 -0.821 0.000 1.473 198 Y CB 0.514 38.376 38.460 -0.997 0.000 1.224 198 Y HN 0.472 nan 8.280 nan 0.000 0.533 199 I N 3.005 123.597 120.570 0.037 0.000 2.656 199 I HA 0.277 4.448 4.170 0.001 0.000 0.292 199 I C -0.095 176.217 176.117 0.325 0.000 1.144 199 I CA -0.463 60.925 61.300 0.146 0.000 1.038 199 I CB 2.518 40.507 38.000 -0.020 0.000 1.244 199 I HN 0.646 nan 8.210 nan 0.000 0.420 200 T N 0.222 114.913 114.554 0.229 0.000 2.858 200 T HA 0.402 4.752 4.350 0.001 0.000 0.285 200 T C 1.040 175.778 174.700 0.063 0.000 1.052 200 T CA 0.174 62.395 62.100 0.201 0.000 1.009 200 T CB 1.226 70.218 68.868 0.205 0.000 1.241 200 T HN 0.545 nan 8.240 nan 0.000 0.542 201 S N -0.179 115.541 115.700 0.035 0.000 2.442 201 S HA -0.136 4.335 4.470 0.001 0.000 0.236 201 S C 1.203 175.790 174.600 -0.022 0.000 1.007 201 S CA 1.220 59.409 58.200 -0.019 0.000 0.965 201 S CB -0.814 62.380 63.200 -0.011 0.000 0.773 201 S HN 0.691 nan 8.310 nan 0.000 0.504 202 D N 2.323 122.731 120.400 0.013 0.000 2.084 202 D HA -0.095 4.546 4.640 0.001 0.000 0.194 202 D C 1.647 177.945 176.300 -0.005 0.000 0.990 202 D CA 1.458 55.466 54.000 0.012 0.000 0.826 202 D CB -0.518 40.302 40.800 0.033 0.000 0.971 202 D HN 0.467 nan 8.370 nan 0.000 0.453 203 D N 0.559 120.962 120.400 0.004 0.000 2.116 203 D HA -0.154 4.487 4.640 0.001 0.000 0.193 203 D C 2.285 178.555 176.300 -0.051 0.000 0.998 203 D CA 0.523 54.516 54.000 -0.011 0.000 0.836 203 D CB -0.263 40.537 40.800 0.000 0.000 0.951 203 D HN 0.109 nan 8.370 nan 0.000 0.449 204 L N 1.042 122.217 121.223 -0.080 0.000 1.989 204 L HA -0.168 4.173 4.340 0.001 0.000 0.211 204 L C 2.825 179.578 176.870 -0.196 0.000 1.071 204 L CA 2.022 56.778 54.840 -0.138 0.000 0.749 204 L CB -1.350 40.611 42.059 -0.163 0.000 0.890 204 L HN 0.178 nan 8.230 nan 0.000 0.431 205 T N -4.122 110.314 114.554 -0.198 0.000 2.962 205 T HA -0.198 4.153 4.350 0.001 0.000 0.270 205 T C 1.727 176.379 174.700 -0.080 0.000 1.088 205 T CA 1.150 63.103 62.100 -0.245 0.000 1.127 205 T CB -0.289 68.521 68.868 -0.096 0.000 0.883 205 T HN 0.428 nan 8.240 nan 0.000 0.493 206 Q N 0.445 120.220 119.800 -0.043 0.000 2.049 206 Q HA 0.074 4.415 4.340 0.001 0.000 0.198 206 Q C 2.564 178.554 176.000 -0.017 0.000 0.971 206 Q CA 1.409 57.208 55.803 -0.006 0.000 0.833 206 Q CB -0.306 28.430 28.738 -0.003 0.000 0.896 206 Q HN 0.546 nan 8.270 nan 0.000 0.434 207 M N 0.448 120.021 119.600 -0.044 0.000 2.080 207 M HA -0.205 4.276 4.480 0.001 0.000 0.260 207 M C 2.221 178.497 176.300 -0.040 0.000 1.068 207 M CA 1.484 56.759 55.300 -0.042 0.000 1.109 207 M CB -0.466 32.101 32.600 -0.055 0.000 1.342 207 M HN 0.223 nan 8.290 nan 0.000 0.405 208 L N -0.202 120.971 121.223 -0.083 0.000 2.093 208 L HA -0.220 4.121 4.340 0.001 0.000 0.208 208 L C 2.052 178.968 176.870 0.076 0.000 1.085 208 L CA 0.898 55.708 54.840 -0.050 0.000 0.755 208 L CB -0.708 41.213 42.059 -0.229 0.000 0.904 208 L HN 0.265 nan 8.230 nan 0.000 0.435 209 D N 0.017 120.482 120.400 0.109 0.000 2.084 209 D HA -0.169 4.472 4.640 0.001 0.000 0.194 209 D C 1.972 178.306 176.300 0.057 0.000 0.990 209 D CA 1.094 55.169 54.000 0.124 0.000 0.826 209 D CB -0.292 40.572 40.800 0.107 0.000 0.971 209 D HN 0.239 nan 8.370 nan 0.000 0.453 210 N N 0.489 119.208 118.700 0.032 0.000 2.104 210 N HA -0.105 4.636 4.740 0.001 0.000 0.190 210 N C 2.046 177.562 175.510 0.011 0.000 1.024 210 N CA 0.394 53.455 53.050 0.017 0.000 0.853 210 N CB -0.410 38.082 38.487 0.008 0.000 1.008 210 N HN 0.244 nan 8.380 nan 0.000 0.424 211 L N -0.039 121.188 121.223 0.006 0.000 2.362 211 L HA -0.035 4.306 4.340 0.001 0.000 0.219 211 L C 1.418 178.282 176.870 -0.011 0.000 1.134 211 L CA 0.778 55.614 54.840 -0.006 0.000 0.807 211 L CB -0.435 41.612 42.059 -0.019 0.000 0.927 211 L HN 0.325 nan 8.230 nan 0.000 0.447 212 G N -0.248 108.557 108.800 0.008 0.000 2.179 212 G HA2 -0.278 3.683 3.960 0.001 0.000 0.260 212 G HA3 -0.278 3.683 3.960 0.001 0.000 0.260 212 G C 0.301 175.194 174.900 -0.011 0.000 0.977 212 G CA -0.034 45.069 45.100 0.004 0.000 0.641 212 G HN 0.226 nan 8.290 nan 0.000 0.533 213 L N 0.283 121.493 121.223 -0.022 0.000 2.436 213 L HA 0.613 4.954 4.340 0.001 0.000 0.265 213 L C 1.051 177.965 176.870 0.073 0.000 1.168 213 L CA 0.091 54.897 54.840 -0.058 0.000 0.815 213 L CB 0.474 42.446 42.059 -0.145 0.000 1.109 213 L HN 0.300 nan 8.230 nan 0.000 0.462 214 K N 2.934 123.362 120.400 0.046 0.000 2.211 214 K HA 0.528 4.849 4.320 0.001 0.000 0.275 214 K C -0.969 175.682 176.600 0.086 0.000 1.024 214 K CA -0.396 55.897 56.287 0.009 0.000 0.887 214 K CB 0.887 33.386 32.500 -0.002 0.000 1.084 214 K HN 0.604 nan 8.250 nan 0.000 0.463 215 Y N -1.667 118.643 120.300 0.017 0.000 2.715 215 Y HA 0.802 5.353 4.550 0.002 0.000 0.331 215 Y C -0.489 175.415 175.900 0.007 0.000 1.197 215 Y CA -1.525 56.593 58.100 0.030 0.000 1.079 215 Y CB 1.517 39.992 38.460 0.024 0.000 1.298 215 Y HN 0.534 nan 8.280 nan 0.000 0.477 216 E N 0.249 120.552 120.200 0.171 0.000 2.292 216 E HA 0.540 4.891 4.350 0.001 0.000 0.272 216 E C -2.055 174.589 176.600 0.073 0.000 0.881 216 E CA -0.582 55.811 56.400 -0.011 0.000 0.754 216 E CB 2.117 31.769 29.700 -0.079 0.000 1.201 216 E HN 0.957 nan 8.360 nan 0.000 0.425 217 C N 5.350 124.618 119.300 -0.054 0.000 2.345 217 C HA 0.654 5.115 4.460 0.001 0.000 0.323 217 C C -1.428 173.480 174.990 -0.138 0.000 1.276 217 C CA -0.341 58.684 59.018 0.011 0.000 1.543 217 C CB -0.682 27.132 27.740 0.123 0.000 2.211 217 C HN 0.723 nan 8.230 nan 0.000 0.493 218 Y N 3.440 123.890 120.300 0.250 0.000 2.376 218 Y HA 0.473 5.024 4.550 0.001 0.000 0.340 218 Y C -0.038 176.057 175.900 0.324 0.000 0.965 218 Y CA -0.563 57.697 58.100 0.267 0.000 1.078 218 Y CB 1.253 39.906 38.460 0.323 0.000 1.193 218 Y HN 0.586 nan 8.280 nan 0.000 0.452 219 D N 3.240 123.877 120.400 0.394 0.000 2.248 219 D HA 0.616 5.256 4.640 0.001 0.000 0.246 219 D C -0.995 175.494 176.300 0.316 0.000 1.027 219 D CA -0.301 53.894 54.000 0.325 0.000 0.853 219 D CB 1.705 42.617 40.800 0.187 0.000 1.243 219 D HN 0.350 nan 8.370 nan 0.000 0.462 220 L N 1.980 123.412 121.223 0.348 0.000 2.410 220 L HA 0.366 4.707 4.340 0.001 0.000 0.270 220 L C -0.723 176.269 176.870 0.204 0.000 0.983 220 L CA -1.229 53.768 54.840 0.262 0.000 0.822 220 L CB 1.992 44.226 42.059 0.291 0.000 1.285 220 L HN 0.184 nan 8.230 nan 0.000 0.409 221 L N 2.681 123.983 121.223 0.132 0.000 2.453 221 L HA 0.353 4.693 4.340 0.001 0.000 0.272 221 L C 0.098 177.031 176.870 0.105 0.000 1.182 221 L CA 1.035 55.932 54.840 0.095 0.000 0.858 221 L CB 1.142 43.236 42.059 0.058 0.000 1.120 221 L HN 0.676 nan 8.230 nan 0.000 0.474 222 S N 2.614 118.374 115.700 0.100 0.000 2.541 222 S HA 0.856 5.326 4.470 0.001 0.000 0.271 222 S C -0.737 173.918 174.600 0.092 0.000 1.133 222 S CA 0.030 58.295 58.200 0.109 0.000 0.876 222 S CB 1.334 64.631 63.200 0.161 0.000 1.105 222 S HN 1.066 nan 8.310 nan 0.000 0.470 223 T N 1.279 115.878 114.554 0.076 0.000 2.906 223 T HA 0.687 5.038 4.350 0.001 0.000 0.295 223 T C -0.757 173.994 174.700 0.085 0.000 1.061 223 T CA -0.786 61.357 62.100 0.072 0.000 1.000 223 T CB 1.651 70.537 68.868 0.029 0.000 1.103 223 T HN 0.698 nan 8.240 nan 0.000 0.486 224 M N 2.949 122.632 119.600 0.139 0.000 2.134 224 M HA 0.340 4.820 4.480 0.001 0.000 0.310 224 M C -1.225 175.121 176.300 0.078 0.000 0.966 224 M CA -0.567 54.810 55.300 0.128 0.000 0.922 224 M CB 1.321 34.097 32.600 0.293 0.000 1.537 224 M HN 0.805 nan 8.290 nan 0.000 0.424 225 D N 6.143 126.564 120.400 0.035 0.000 2.348 225 D HA 0.151 4.791 4.640 0.001 0.000 0.259 225 D C 0.109 176.412 176.300 0.004 0.000 1.296 225 D CA 0.002 54.013 54.000 0.017 0.000 0.931 225 D CB 0.056 40.867 40.800 0.018 0.000 1.067 225 D HN 0.648 nan 8.370 nan 0.000 0.503 226 I N 0.796 121.337 120.570 -0.047 0.000 3.261 226 I HA 0.254 4.424 4.170 0.001 0.000 0.341 226 I C 0.821 176.886 176.117 -0.087 0.000 1.355 226 I CA -0.607 60.637 61.300 -0.093 0.000 1.070 226 I CB 0.494 38.398 38.000 -0.161 0.000 1.742 226 I HN -0.035 nan 8.210 nan 0.000 0.498 227 S N 0.814 116.466 115.700 -0.079 0.000 2.371 227 S HA -0.080 4.390 4.470 0.001 0.000 0.221 227 S C 1.486 176.116 174.600 0.049 0.000 1.036 227 S CA 0.770 58.901 58.200 -0.116 0.000 0.965 227 S CB -0.171 62.971 63.200 -0.097 0.000 0.845 227 S HN 0.596 nan 8.310 nan 0.000 0.475 228 D N 1.165 121.603 120.400 0.064 0.000 2.280 228 D HA -0.120 4.520 4.640 0.001 0.000 0.206 228 D C 1.328 177.745 176.300 0.195 0.000 0.988 228 D CA 0.866 54.928 54.000 0.103 0.000 0.886 228 D CB -0.253 40.578 40.800 0.051 0.000 0.914 228 D HN 0.383 nan 8.370 nan 0.000 0.473 229 C N 0.005 119.443 119.300 0.230 0.000 2.539 229 C HA -0.021 4.440 4.460 0.001 0.000 0.271 229 C C 1.818 177.185 174.990 0.629 0.000 1.412 229 C CA -0.236 58.993 59.018 0.350 0.000 1.729 229 C CB -1.441 26.205 27.740 -0.158 0.000 1.739 229 C HN 0.206 nan 8.230 nan 0.000 0.570 230 F N -0.153 119.901 119.950 0.173 0.000 2.720 230 F HA 0.384 4.911 4.527 0.001 0.000 0.301 230 F C 1.021 176.892 175.800 0.119 0.000 1.103 230 F CA -0.328 57.770 58.000 0.164 0.000 1.291 230 F CB -0.165 38.890 39.000 0.092 0.000 1.086 230 F HN 0.034 nan 8.300 nan 0.000 0.592 231 I N 2.927 123.661 120.570 0.274 0.000 2.257 231 I HA 0.068 4.239 4.170 0.001 0.000 0.290 231 I C -0.214 175.975 176.117 0.120 0.000 1.137 231 I CA -0.762 60.634 61.300 0.160 0.000 1.255 231 I CB -0.745 37.329 38.000 0.123 0.000 1.485 231 I HN 0.054 nan 8.210 nan 0.000 0.534 232 D N 4.592 125.042 120.400 0.084 0.000 2.795 232 D HA -0.152 4.489 4.640 0.001 0.000 0.221 232 D C 1.100 177.416 176.300 0.027 0.000 1.108 232 D CA 1.148 55.165 54.000 0.028 0.000 0.832 232 D CB 0.820 41.612 40.800 -0.014 0.000 1.183 232 D HN 0.785 nan 8.370 nan 0.000 0.503 233 G N 2.815 111.622 108.800 0.013 0.000 2.383 233 G HA2 -0.345 3.616 3.960 0.001 0.000 0.229 233 G HA3 -0.345 3.616 3.960 0.001 0.000 0.229 233 G C 0.498 175.421 174.900 0.037 0.000 1.089 233 G CA 0.203 45.312 45.100 0.015 0.000 0.640 233 G HN 0.840 nan 8.290 nan 0.000 0.510 234 N N 1.239 119.975 118.700 0.060 0.000 2.098 234 N HA 0.172 4.912 4.740 0.001 0.000 0.268 234 N C 1.287 176.836 175.510 0.066 0.000 1.238 234 N CA 1.307 54.399 53.050 0.070 0.000 0.822 234 N CB 0.352 38.898 38.487 0.099 0.000 1.063 234 N HN 0.628 nan 8.380 nan 0.000 0.471 235 E N 2.341 122.572 120.200 0.052 0.000 2.028 235 E HA -0.234 4.117 4.350 0.001 0.000 0.190 235 E C 1.115 177.742 176.600 0.045 0.000 0.984 235 E CA 1.093 57.521 56.400 0.046 0.000 0.800 235 E CB 0.023 29.744 29.700 0.036 0.000 0.758 235 E HN 0.694 nan 8.360 nan 0.000 0.448 236 N N -0.457 118.261 118.700 0.030 0.000 2.080 236 N HA -0.090 4.651 4.740 0.001 0.000 0.189 236 N C 1.911 177.414 175.510 -0.012 0.000 1.036 236 N CA 1.499 54.536 53.050 -0.022 0.000 0.846 236 N CB -0.383 38.080 38.487 -0.040 0.000 1.015 236 N HN 0.226 nan 8.380 nan 0.000 0.423 237 G N -0.142 108.688 108.800 0.049 0.000 2.581 237 G HA2 -0.281 3.680 3.960 0.001 0.000 0.223 237 G HA3 -0.281 3.680 3.960 0.001 0.000 0.223 237 G C 0.916 175.977 174.900 0.268 0.000 1.094 237 G CA 1.437 46.613 45.100 0.127 0.000 0.736 237 G HN 0.385 nan 8.290 nan 0.000 0.588 238 D N -0.363 120.179 120.400 0.236 0.000 2.338 238 D HA 0.099 4.740 4.640 0.001 0.000 0.208 238 D C 2.634 179.068 176.300 0.223 0.000 0.997 238 D CA -0.121 54.074 54.000 0.324 0.000 0.880 238 D CB -0.010 40.898 40.800 0.180 0.000 0.980 238 D HN 0.292 nan 8.370 nan 0.000 0.509 239 L N 0.678 121.962 121.223 0.103 0.000 2.042 239 L HA -0.137 4.204 4.340 0.001 0.000 0.210 239 L C 2.433 179.336 176.870 0.054 0.000 1.076 239 L CA 0.892 55.766 54.840 0.057 0.000 0.749 239 L CB -0.289 41.764 42.059 -0.010 0.000 0.893 239 L HN 0.023 nan 8.230 nan 0.000 0.432 240 L N -2.380 118.837 121.223 -0.011 0.000 2.093 240 L HA -0.194 4.147 4.340 0.001 0.000 0.208 240 L C 2.385 179.215 176.870 -0.067 0.000 1.085 240 L CA 1.281 56.087 54.840 -0.058 0.000 0.755 240 L CB -0.636 41.306 42.059 -0.194 0.000 0.904 240 L HN 0.347 nan 8.230 nan 0.000 0.435 241 W N 1.265 122.541 121.300 -0.040 0.000 2.335 241 W HA -0.220 4.441 4.660 0.001 0.000 0.311 241 W C 2.253 178.667 176.519 -0.176 0.000 1.213 241 W CA 1.447 58.726 57.345 -0.110 0.000 1.274 241 W CB -0.360 29.129 29.460 0.050 0.000 1.148 241 W HN 0.174 nan 8.180 nan 0.000 0.498 242 D N -1.180 119.334 120.400 0.190 0.000 2.182 242 D HA -0.217 4.423 4.640 0.001 0.000 0.201 242 D C 1.738 178.041 176.300 0.006 0.000 0.986 242 D CA 1.315 55.371 54.000 0.093 0.000 0.847 242 D CB -0.480 40.394 40.800 0.123 0.000 0.942 242 D HN 0.044 nan 8.370 nan 0.000 0.467 243 F N 0.484 120.366 119.950 -0.113 0.000 2.118 243 F HA 0.067 4.594 4.527 0.001 0.000 0.293 243 F C 1.843 177.574 175.800 -0.115 0.000 1.102 243 F CA 0.821 58.736 58.000 -0.141 0.000 1.247 243 F CB -0.199 38.725 39.000 -0.126 0.000 1.017 243 F HN -0.124 nan 8.300 nan 0.000 0.475 244 L N -0.154 120.999 121.223 -0.117 0.000 2.127 244 L HA -0.216 4.125 4.340 0.001 0.000 0.211 244 L C 2.144 178.867 176.870 -0.245 0.000 1.089 244 L CA 1.931 56.637 54.840 -0.222 0.000 0.757 244 L CB -1.287 40.465 42.059 -0.511 0.000 0.899 244 L HN 0.368 nan 8.230 nan 0.000 0.434 245 T N -5.221 109.058 114.554 -0.459 0.000 3.040 245 T HA 0.098 4.449 4.350 0.001 0.000 0.250 245 T C 0.657 175.021 174.700 -0.559 0.000 1.058 245 T CA -0.305 61.285 62.100 -0.850 0.000 0.988 245 T CB 0.105 68.158 68.868 -1.358 0.000 0.993 245 T HN 0.254 nan 8.240 nan 0.000 0.519 246 E N 1.355 121.358 120.200 -0.327 0.000 2.199 246 E HA -0.141 4.210 4.350 0.001 0.000 0.208 246 E C -1.057 175.481 176.600 -0.102 0.000 1.310 246 E CA 0.540 56.829 56.400 -0.187 0.000 0.709 246 E CB -1.645 27.983 29.700 -0.121 0.000 1.127 246 E HN 0.641 nan 8.360 nan 0.000 0.354 247 T N -0.371 114.125 114.554 -0.096 0.000 2.991 247 T HA 0.254 4.605 4.350 0.001 0.000 0.303 247 T C -0.074 174.677 174.700 0.084 0.000 1.015 247 T CA -0.760 61.344 62.100 0.008 0.000 1.007 247 T CB 1.223 70.103 68.868 0.019 0.000 1.034 247 T HN 0.196 nan 8.240 nan 0.000 0.446 248 C N 4.238 123.592 119.300 0.090 0.000 2.523 248 C HA 0.036 4.497 4.460 0.001 0.000 0.406 248 C C 0.982 176.030 174.990 0.097 0.000 1.449 248 C CA -0.023 59.050 59.018 0.092 0.000 1.588 248 C CB -1.574 26.213 27.740 0.078 0.000 2.514 248 C HN 0.975 nan 8.230 nan 0.000 0.606 249 N N 2.662 121.420 118.700 0.098 0.000 2.629 249 N HA -0.224 4.517 4.740 0.001 0.000 0.278 249 N C 0.162 175.721 175.510 0.081 0.000 1.102 249 N CA 0.641 53.736 53.050 0.076 0.000 0.759 249 N CB -0.682 37.824 38.487 0.031 0.000 0.911 249 N HN 0.793 nan 8.380 nan 0.000 0.553 250 F N 1.954 121.888 119.950 -0.027 0.000 2.046 250 F HA -0.205 4.323 4.527 0.001 0.000 0.297 250 F C 1.943 177.654 175.800 -0.148 0.000 1.123 250 F CA 1.804 59.763 58.000 -0.069 0.000 1.199 250 F CB -0.094 38.896 39.000 -0.016 0.000 0.972 250 F HN 0.324 nan 8.300 nan 0.000 0.474 251 N N 0.904 119.408 118.700 -0.326 0.000 1.997 251 N HA -0.201 4.540 4.740 0.001 0.000 0.198 251 N C 1.794 177.094 175.510 -0.350 0.000 1.063 251 N CA 1.768 54.531 53.050 -0.479 0.000 0.860 251 N CB -1.190 37.089 38.487 -0.347 0.000 1.063 251 N HN 0.329 nan 8.380 nan 0.000 0.424 252 A N -0.091 122.608 122.820 -0.202 0.000 2.276 252 A HA 0.126 4.446 4.320 0.001 0.000 0.205 252 A C 1.440 178.947 177.584 -0.128 0.000 1.234 252 A CA 1.869 53.820 52.037 -0.144 0.000 0.797 252 A CB -1.045 17.904 19.000 -0.086 0.000 0.769 252 A HN 0.661 nan 8.150 nan 0.000 0.491 253 T N -2.654 111.798 114.554 -0.169 0.000 3.328 253 T HA 0.655 5.006 4.350 0.001 0.000 0.305 253 T C 0.223 174.833 174.700 -0.149 0.000 0.939 253 T CA 0.705 62.736 62.100 -0.115 0.000 0.950 253 T CB -0.111 68.728 68.868 -0.048 0.000 1.182 253 T HN 0.992 nan 8.240 nan 0.000 0.545 254 A N 1.341 123.992 122.820 -0.281 0.000 2.454 254 A HA 0.824 5.145 4.320 0.001 0.000 0.302 254 A C -2.984 174.447 177.584 -0.256 0.000 1.079 254 A CA -1.649 50.213 52.037 -0.291 0.000 0.731 254 A CB 0.758 19.423 19.000 -0.558 0.000 1.299 254 A HN 0.051 nan 8.150 nan 0.000 0.413 255 P HA 0.038 nan 4.420 nan 0.000 0.257 255 P C -1.727 175.499 177.300 -0.123 0.000 1.162 255 P CA -0.430 62.620 63.100 -0.084 0.000 0.762 255 P CB 0.401 32.097 31.700 -0.007 0.000 0.753 256 P HA -0.218 nan 4.420 nan 0.000 0.218 256 P C 1.088 178.343 177.300 -0.075 0.000 1.149 256 P CA 2.018 65.043 63.100 -0.125 0.000 0.817 256 P CB -0.354 31.285 31.700 -0.101 0.000 0.785 257 D N 0.625 121.005 120.400 -0.033 0.000 2.123 257 D HA -0.186 4.455 4.640 0.001 0.000 0.196 257 D C 2.052 178.378 176.300 0.043 0.000 0.992 257 D CA 1.443 55.446 54.000 0.005 0.000 0.833 257 D CB -0.977 39.834 40.800 0.018 0.000 0.954 257 D HN 0.097 nan 8.370 nan 0.000 0.455 258 L N -0.003 121.256 121.223 0.061 0.000 1.988 258 L HA 0.047 4.387 4.340 0.001 0.000 0.207 258 L C 2.452 179.411 176.870 0.147 0.000 1.071 258 L CA 2.236 57.173 54.840 0.163 0.000 0.744 258 L CB -0.673 41.516 42.059 0.217 0.000 0.893 258 L HN 0.235 nan 8.230 nan 0.000 0.433 259 R N -0.598 119.903 120.500 0.001 0.000 2.211 259 R HA -0.185 4.156 4.340 0.001 0.000 0.240 259 R C 1.972 178.239 176.300 -0.054 0.000 1.144 259 R CA 1.171 57.226 56.100 -0.076 0.000 0.992 259 R CB -0.259 29.803 30.300 -0.396 0.000 0.869 259 R HN 0.578 nan 8.270 nan 0.000 0.462 260 A N 1.208 124.011 122.820 -0.029 0.000 1.855 260 A HA -0.171 4.150 4.320 0.001 0.000 0.215 260 A C 1.849 179.447 177.584 0.023 0.000 1.191 260 A CA 1.500 53.525 52.037 -0.020 0.000 0.613 260 A CB -0.384 18.609 19.000 -0.013 0.000 0.829 260 A HN 0.522 nan 8.150 nan 0.000 0.442 261 E N 0.108 120.359 120.200 0.084 0.000 2.077 261 E HA -0.170 4.181 4.350 0.001 0.000 0.193 261 E C 2.006 178.640 176.600 0.057 0.000 0.989 261 E CA 1.163 57.637 56.400 0.124 0.000 0.800 261 E CB -0.412 29.454 29.700 0.278 0.000 0.746 261 E HN 0.585 nan 8.360 nan 0.000 0.452 262 L N 0.930 122.163 121.223 0.017 0.000 2.012 262 L HA -0.146 4.195 4.340 0.001 0.000 0.210 262 L C 2.675 179.536 176.870 -0.014 0.000 1.073 262 L CA 1.336 56.117 54.840 -0.098 0.000 0.748 262 L CB -0.893 41.225 42.059 0.099 0.000 0.891 262 L HN 0.269 nan 8.230 nan 0.000 0.431 263 G N -0.043 108.793 108.800 0.061 0.000 2.476 263 G HA2 -0.394 3.566 3.960 0.001 0.000 0.218 263 G HA3 -0.394 3.566 3.960 0.001 0.000 0.218 263 G C 1.875 176.715 174.900 -0.101 0.000 1.164 263 G CA 1.618 46.673 45.100 -0.074 0.000 0.768 263 G HN 0.402 nan 8.290 nan 0.000 0.560 264 K N 0.436 120.808 120.400 -0.046 0.000 2.026 264 K HA -0.069 4.251 4.320 0.001 0.000 0.208 264 K C 2.172 178.733 176.600 -0.066 0.000 1.048 264 K CA 1.972 58.247 56.287 -0.021 0.000 0.929 264 K CB -0.907 31.591 32.500 -0.003 0.000 0.713 264 K HN 0.304 nan 8.250 nan 0.000 0.439 265 D N 0.450 120.749 120.400 -0.168 0.000 2.123 265 D HA -0.010 4.630 4.640 0.001 0.000 0.200 265 D C 1.929 177.875 176.300 -0.590 0.000 0.976 265 D CA 0.846 54.584 54.000 -0.436 0.000 0.831 265 D CB -0.024 40.425 40.800 -0.586 0.000 0.974 265 D HN 0.372 nan 8.370 nan 0.000 0.469 266 L N 0.414 121.437 121.223 -0.332 0.000 2.261 266 L HA -0.211 4.129 4.340 0.001 0.000 0.216 266 L C 2.692 179.646 176.870 0.140 0.000 1.114 266 L CA 1.411 56.210 54.840 -0.068 0.000 0.777 266 L CB -0.677 41.367 42.059 -0.026 0.000 0.910 266 L HN 0.118 nan 8.230 nan 0.000 0.440 267 Q N 0.136 120.032 119.800 0.160 0.000 2.424 267 Q HA -0.023 4.318 4.340 0.001 0.000 0.204 267 Q C 0.950 176.998 176.000 0.080 0.000 0.933 267 Q CA 0.386 56.299 55.803 0.183 0.000 0.929 267 Q CB -0.244 28.663 28.738 0.282 0.000 1.037 267 Q HN 0.377 nan 8.270 nan 0.000 0.511 268 E N 1.189 121.400 120.200 0.019 0.000 2.422 268 E HA 0.042 4.393 4.350 0.001 0.000 0.260 268 E C -1.359 175.308 176.600 0.112 0.000 1.108 268 E CA -1.398 55.027 56.400 0.041 0.000 0.943 268 E CB 1.123 30.815 29.700 -0.013 0.000 0.961 268 E HN 0.211 nan 8.360 nan 0.000 0.443 269 P HA -0.184 nan 4.420 nan 0.000 0.215 269 P C 0.384 177.732 177.300 0.080 0.000 1.157 269 P CA 1.515 64.658 63.100 0.072 0.000 0.859 269 P CB -0.073 31.654 31.700 0.045 0.000 0.786 270 E N -1.519 118.758 120.200 0.129 0.000 2.510 270 E HA -0.116 4.235 4.350 0.001 0.000 0.202 270 E C 1.041 177.613 176.600 -0.048 0.000 1.072 270 E CA 0.730 57.164 56.400 0.056 0.000 0.883 270 E CB -0.696 29.057 29.700 0.089 0.000 0.818 270 E HN 0.219 nan 8.360 nan 0.000 0.548 271 F N 0.363 120.231 119.950 -0.137 0.000 2.557 271 F HA 0.309 4.836 4.527 0.001 0.000 0.278 271 F C 0.813 176.429 175.800 -0.308 0.000 1.051 271 F CA -0.031 57.828 58.000 -0.235 0.000 1.357 271 F CB 0.777 39.754 39.000 -0.039 0.000 1.104 271 F HN -0.167 nan 8.300 nan 0.000 0.654 272 S N -1.125 114.627 115.700 0.086 0.000 2.651 272 S HA 0.831 5.302 4.470 0.001 0.000 0.279 272 S C -1.177 173.426 174.600 0.005 0.000 1.148 272 S CA -0.686 57.529 58.200 0.024 0.000 0.837 272 S CB 1.856 65.121 63.200 0.109 0.000 1.138 272 S HN 0.104 nan 8.310 nan 0.000 0.478 273 A N 0.620 123.431 122.820 -0.015 0.000 2.356 273 A HA 0.802 5.122 4.320 0.001 0.000 0.310 273 A C -0.418 177.150 177.584 -0.027 0.000 1.075 273 A CA -0.772 51.254 52.037 -0.018 0.000 0.746 273 A CB 0.833 19.818 19.000 -0.025 0.000 1.221 273 A HN 0.944 nan 8.150 nan 0.000 0.443 274 K N 1.051 121.433 120.400 -0.030 0.000 2.262 274 K HA 0.705 5.026 4.320 0.001 0.000 0.282 274 K C -0.007 176.570 176.600 -0.038 0.000 1.066 274 K CA 0.187 56.446 56.287 -0.047 0.000 0.901 274 K CB 0.402 32.873 32.500 -0.047 0.000 1.089 274 K HN 1.551 nan 8.250 nan 0.000 0.476 275 K N 0.607 120.981 120.400 -0.043 0.000 2.312 275 K HA 0.850 5.170 4.320 0.001 0.000 0.236 275 K C 0.533 177.112 176.600 -0.036 0.000 1.079 275 K CA 0.059 56.326 56.287 -0.033 0.000 0.900 275 K CB -0.203 32.279 32.500 -0.030 0.000 1.297 275 K HN 1.370 nan 8.250 nan 0.000 0.498 276 E N 0.160 120.342 120.200 -0.029 0.000 2.562 276 E HA 0.383 4.734 4.350 0.001 0.000 0.241 276 E C 1.409 177.989 176.600 -0.034 0.000 1.136 276 E CA 1.127 57.510 56.400 -0.028 0.000 0.952 276 E CB -1.589 28.097 29.700 -0.023 0.000 0.975 276 E HN 2.299 nan 8.360 nan 0.000 0.494 277 G N 0.574 109.351 108.800 -0.038 0.000 2.498 277 G HA2 -0.049 3.912 3.960 0.001 0.000 0.229 277 G HA3 -0.049 3.912 3.960 0.001 0.000 0.229 277 G C 0.940 175.803 174.900 -0.061 0.000 1.156 277 G CA 0.901 45.975 45.100 -0.043 0.000 0.680 277 G HN 1.721 nan 8.290 nan 0.000 0.512 278 K N 0.243 120.604 120.400 -0.065 0.000 2.139 278 K HA 0.882 5.203 4.320 0.001 0.000 0.243 278 K C -0.231 176.305 176.600 -0.107 0.000 0.983 278 K CA 0.089 56.326 56.287 -0.084 0.000 0.890 278 K CB 2.035 34.499 32.500 -0.061 0.000 1.090 278 K HN 1.103 nan 8.250 nan 0.000 0.445 279 V N 2.995 122.821 119.914 -0.146 0.000 2.326 279 V HA 0.368 4.489 4.120 0.001 0.000 0.281 279 V C -0.661 175.380 176.094 -0.089 0.000 1.015 279 V CA -0.632 61.570 62.300 -0.163 0.000 0.823 279 V CB 0.608 32.224 31.823 -0.345 0.000 1.009 279 V HN 0.679 nan 8.190 nan 0.000 0.436 280 L N 5.216 126.416 121.223 -0.038 0.000 2.282 280 L HA 0.544 4.885 4.340 0.001 0.000 0.288 280 L C -0.284 176.620 176.870 0.057 0.000 1.033 280 L CA -0.421 54.425 54.840 0.010 0.000 0.807 280 L CB 1.072 43.130 42.059 -0.002 0.000 1.209 280 L HN 0.454 nan 8.230 nan 0.000 0.423 281 F N 3.245 123.138 119.950 -0.095 0.000 2.429 281 F HA 0.180 4.708 4.527 0.001 0.000 0.348 281 F C 0.892 176.608 175.800 -0.139 0.000 1.109 281 F CA -0.264 57.650 58.000 -0.143 0.000 1.232 281 F CB 0.657 39.525 39.000 -0.219 0.000 1.157 281 F HN 0.484 nan 8.300 nan 0.000 0.564 282 N N 4.374 122.670 118.700 -0.673 0.000 2.406 282 N HA -0.052 4.689 4.740 0.001 0.000 0.265 282 N C -0.336 174.941 175.510 -0.389 0.000 1.203 282 N CA 0.298 53.074 53.050 -0.456 0.000 0.945 282 N CB -0.230 37.978 38.487 -0.465 0.000 1.165 282 N HN 0.666 nan 8.380 nan 0.000 0.485 283 N N 1.953 120.634 118.700 -0.032 0.000 2.320 283 N HA 0.086 4.827 4.740 0.001 0.000 0.237 283 N C -0.797 174.844 175.510 0.218 0.000 1.129 283 N CA -0.250 52.944 53.050 0.240 0.000 0.854 283 N CB 0.189 38.911 38.487 0.392 0.000 1.083 283 N HN 0.300 nan 8.380 nan 0.000 0.504 284 T N 1.213 115.825 114.554 0.097 0.000 2.891 284 T HA -0.001 4.349 4.350 0.001 0.000 0.296 284 T C 0.279 175.055 174.700 0.126 0.000 1.025 284 T CA 0.492 62.654 62.100 0.103 0.000 1.149 284 T CB 0.237 69.134 68.868 0.048 0.000 1.007 284 T HN 0.138 nan 8.240 nan 0.000 0.528 285 L N 2.445 123.741 121.223 0.122 0.000 2.334 285 L HA 0.538 4.879 4.340 0.001 0.000 0.272 285 L C 0.457 177.286 176.870 -0.068 0.000 1.020 285 L CA -0.806 54.026 54.840 -0.013 0.000 0.812 285 L CB 1.809 43.808 42.059 -0.101 0.000 1.264 285 L HN 0.525 nan 8.230 nan 0.000 0.439 286 S N 1.080 116.621 115.700 -0.266 0.000 2.482 286 S HA 0.656 5.126 4.470 0.001 0.000 0.303 286 S C -0.985 173.347 174.600 -0.446 0.000 1.091 286 S CA -0.403 57.701 58.200 -0.160 0.000 1.057 286 S CB 1.004 64.168 63.200 -0.060 0.000 1.031 286 S HN 0.244 nan 8.310 nan 0.000 0.485 287 F N 2.692 122.621 119.950 -0.036 0.000 2.382 287 F HA 0.521 5.049 4.527 0.001 0.000 0.361 287 F C -0.036 175.808 175.800 0.074 0.000 1.109 287 F CA -0.654 57.275 58.000 -0.119 0.000 1.031 287 F CB 0.566 39.269 39.000 -0.494 0.000 1.234 287 F HN 0.320 nan 8.300 nan 0.000 0.445 288 I N 4.110 124.767 120.570 0.144 0.000 2.336 288 I HA 0.426 4.597 4.170 0.001 0.000 0.292 288 I C -0.718 175.530 176.117 0.218 0.000 0.991 288 I CA -0.867 60.526 61.300 0.154 0.000 1.227 288 I CB 1.487 39.481 38.000 -0.010 0.000 1.366 288 I HN 0.183 nan 8.210 nan 0.000 0.466 289 V N 7.825 127.919 119.914 0.300 0.000 2.378 289 V HA 0.440 4.561 4.120 0.001 0.000 0.288 289 V C -0.022 176.239 176.094 0.277 0.000 1.016 289 V CA -0.440 62.046 62.300 0.311 0.000 0.840 289 V CB 1.703 33.770 31.823 0.408 0.000 0.994 289 V HN 0.472 nan 8.190 nan 0.000 0.431 290 I N 4.446 125.157 120.570 0.236 0.000 2.354 290 I HA 0.425 4.595 4.170 0.001 0.000 0.292 290 I C 0.162 176.416 176.117 0.229 0.000 0.989 290 I CA -0.614 60.827 61.300 0.235 0.000 1.188 290 I CB 1.431 39.554 38.000 0.204 0.000 1.342 290 I HN 0.475 nan 8.210 nan 0.000 0.457 291 E N 4.509 124.836 120.200 0.211 0.000 2.343 291 E HA 0.421 4.772 4.350 0.001 0.000 0.269 291 E C 0.087 176.831 176.600 0.239 0.000 1.047 291 E CA -0.319 56.196 56.400 0.192 0.000 0.874 291 E CB 1.417 31.204 29.700 0.145 0.000 1.033 291 E HN 0.668 nan 8.360 nan 0.000 0.409 292 A N 0.000 122.927 122.820 0.179 0.000 2.254 292 A HA 0.000 4.321 4.320 0.001 0.000 0.244 292 A CA 0.000 52.109 52.037 0.120 0.000 0.836 292 A CB 0.000 19.012 19.000 0.020 0.000 0.831 292 A HN 0.000 nan 8.150 nan 0.000 0.486