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 2aov_1_B DATA FIRST_RESID 5 DATA SEQUENCE MRSLFSDHGK YVESFRRFLN HSTEHQCMQE FMDKKLPGII GRIGDTKSEI DATA SEQUENCE KILSIGGGAG EIDLQILSKV QAQYPGVCIN NEVVEPSAEQ IAKYKELVAK DATA SEQUENCE TSNLENVKFA 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 0.000 176.349 176.300 0.082 0.000 1.140 5 M CA 0.000 55.343 55.300 0.072 0.000 0.988 5 M CB 0.000 32.657 32.600 0.096 0.000 1.302 6 R N 1.469 122.016 120.500 0.078 0.000 2.608 6 R HA 0.918 5.259 4.340 0.001 0.000 0.255 6 R C -0.258 176.095 176.300 0.088 0.000 1.086 6 R CA -0.325 55.820 56.100 0.074 0.000 1.125 6 R CB 0.703 31.042 30.300 0.065 0.000 1.193 6 R HN 0.666 nan 8.270 nan 0.000 0.553 7 S N 0.657 116.404 115.700 0.078 0.000 2.565 7 S HA 0.176 4.647 4.470 0.001 0.000 0.276 7 S C 1.364 176.056 174.600 0.153 0.000 1.326 7 S CA -0.470 57.780 58.200 0.083 0.000 1.045 7 S CB 1.220 64.436 63.200 0.028 0.000 0.918 7 S HN 0.610 nan 8.310 nan 0.000 0.505 8 L N 2.490 123.836 121.223 0.205 0.000 2.263 8 L HA -0.012 4.329 4.340 0.001 0.000 0.216 8 L C 0.670 177.716 176.870 0.294 0.000 1.111 8 L CA 1.723 56.733 54.840 0.283 0.000 0.773 8 L CB -0.545 41.748 42.059 0.391 0.000 0.906 8 L HN 0.642 nan 8.230 nan 0.000 0.439 9 F N -0.565 119.341 119.950 -0.074 0.000 2.869 9 F HA 0.295 4.823 4.527 0.001 0.000 0.298 9 F C 1.882 177.658 175.800 -0.040 0.000 1.235 9 F CA 0.403 58.328 58.000 -0.126 0.000 1.402 9 F CB -1.142 37.738 39.000 -0.200 0.000 1.142 9 F HN 0.246 nan 8.300 nan 0.000 0.529 10 S N -1.117 114.669 115.700 0.143 0.000 2.559 10 S HA 0.167 4.637 4.470 0.001 0.000 0.226 10 S C 0.232 174.880 174.600 0.079 0.000 1.030 10 S CA -0.044 58.215 58.200 0.098 0.000 0.956 10 S CB 0.367 nan 63.200 nan 0.000 0.900 10 S HN 0.134 nan 8.310 nan 0.000 0.510 11 D N -0.662 119.788 120.400 0.083 0.000 2.616 11 D HA 0.311 4.952 4.640 0.001 0.000 0.238 11 D C 0.290 176.640 176.300 0.084 0.000 1.354 11 D CA -0.460 53.588 54.000 0.081 0.000 0.970 11 D CB 0.996 41.842 40.800 0.076 0.000 1.369 11 D HN 0.162 nan 8.370 nan 0.000 0.585 12 H N 2.729 121.796 119.070 -0.005 0.000 2.289 12 H HA -0.082 4.475 4.556 0.001 0.000 0.296 12 H C 1.878 177.229 175.328 0.039 0.000 1.091 12 H CA 2.807 58.845 56.048 -0.015 0.000 1.274 12 H CB 0.013 29.756 29.762 -0.031 0.000 1.364 12 H HN 0.493 nan 8.280 nan 0.000 0.490 13 G N -0.251 108.531 108.800 -0.030 0.000 2.462 13 G HA2 -0.295 3.666 3.960 0.001 0.000 0.220 13 G HA3 -0.295 3.666 3.960 0.001 0.000 0.220 13 G C 1.769 176.640 174.900 -0.050 0.000 1.121 13 G CA 0.995 46.047 45.100 -0.079 0.000 0.758 13 G HN 0.340 nan 8.290 nan 0.000 0.559 14 K N -0.149 120.259 120.400 0.014 0.000 2.001 14 K HA -0.074 4.247 4.320 0.001 0.000 0.208 14 K C 2.053 178.703 176.600 0.083 0.000 1.048 14 K CA 0.892 57.215 56.287 0.060 0.000 0.932 14 K CB -0.721 31.837 32.500 0.097 0.000 0.715 14 K HN 0.294 nan 8.250 nan 0.000 0.437 15 Y N 0.522 120.783 120.300 -0.066 0.000 2.070 15 Y HA -0.218 4.333 4.550 0.001 0.000 0.280 15 Y C 1.937 177.820 175.900 -0.029 0.000 1.148 15 Y CA 1.711 59.778 58.100 -0.055 0.000 1.125 15 Y CB -0.662 37.641 38.460 -0.261 0.000 0.975 15 Y HN -0.125 nan 8.280 nan 0.000 0.492 16 V N 0.511 120.277 119.914 -0.247 0.000 2.250 16 V HA -0.337 3.783 4.120 0.001 0.000 0.250 16 V C 2.378 178.407 176.094 -0.109 0.000 1.060 16 V CA 2.444 64.600 62.300 -0.240 0.000 1.030 16 V CB -0.801 30.838 31.823 -0.306 0.000 0.643 16 V HN 0.385 nan 8.190 nan 0.000 0.445 17 E N -0.109 120.039 120.200 -0.086 0.000 2.106 17 E HA -0.165 4.185 4.350 0.001 0.000 0.192 17 E C 2.384 178.957 176.600 -0.045 0.000 0.984 17 E CA 1.508 57.877 56.400 -0.051 0.000 0.806 17 E CB -0.462 29.222 29.700 -0.026 0.000 0.750 17 E HN 0.454 nan 8.360 nan 0.000 0.458 18 S N -1.174 114.515 115.700 -0.019 0.000 2.402 18 S HA -0.104 4.367 4.470 0.001 0.000 0.229 18 S C 1.610 176.164 174.600 -0.077 0.000 1.021 18 S CA 0.951 59.167 58.200 0.027 0.000 0.974 18 S CB -0.492 62.800 63.200 0.153 0.000 0.800 18 S HN 0.454 nan 8.310 nan 0.000 0.484 19 F N 2.924 122.665 119.950 -0.348 0.000 2.206 19 F HA 0.067 4.594 4.527 0.001 0.000 0.298 19 F C 2.548 178.168 175.800 -0.301 0.000 1.090 19 F CA 1.590 59.283 58.000 -0.511 0.000 1.323 19 F CB -0.968 37.700 39.000 -0.552 0.000 1.028 19 F HN 0.222 nan 8.300 nan 0.000 0.492 20 R N 0.978 121.278 120.500 -0.333 0.000 2.120 20 R HA -0.101 4.240 4.340 0.001 0.000 0.234 20 R C 2.081 178.197 176.300 -0.305 0.000 1.123 20 R CA 1.747 57.636 56.100 -0.350 0.000 0.975 20 R CB -1.402 28.795 30.300 -0.172 0.000 0.866 20 R HN 0.265 nan 8.270 nan 0.000 0.446 21 R N -0.571 119.819 120.500 -0.183 0.000 2.081 21 R HA -0.013 4.328 4.340 0.001 0.000 0.235 21 R C 2.083 178.368 176.300 -0.026 0.000 1.131 21 R CA 1.368 57.463 56.100 -0.009 0.000 0.960 21 R CB -1.100 29.212 30.300 0.020 0.000 0.856 21 R HN 0.579 nan 8.270 nan 0.000 0.436 22 F N 1.914 121.616 119.950 -0.412 0.000 2.126 22 F HA -0.206 4.321 4.527 0.001 0.000 0.299 22 F C 2.549 178.144 175.800 -0.341 0.000 1.096 22 F CA 1.587 59.325 58.000 -0.437 0.000 1.255 22 F CB -0.734 37.690 39.000 -0.960 0.000 0.997 22 F HN -0.060 nan 8.300 nan 0.000 0.479 23 L N 0.200 120.988 121.223 -0.725 0.000 1.994 23 L HA -0.213 4.128 4.340 0.001 0.000 0.208 23 L C 1.925 178.498 176.870 -0.496 0.000 1.071 23 L CA 2.685 57.115 54.840 -0.685 0.000 0.745 23 L CB -1.989 39.714 42.059 -0.594 0.000 0.892 23 L HN 0.474 nan 8.230 nan 0.000 0.431 24 N N -1.738 116.700 118.700 -0.436 0.000 2.515 24 N HA -0.030 4.711 4.740 0.001 0.000 0.191 24 N C 0.420 175.553 175.510 -0.628 0.000 1.182 24 N CA 0.323 53.093 53.050 -0.467 0.000 0.879 24 N CB -0.079 38.127 38.487 -0.468 0.000 0.984 24 N HN 0.746 nan 8.380 nan 0.000 0.453 25 H N -0.782 118.131 119.070 -0.262 0.000 2.649 25 H HA 0.217 4.774 4.556 0.001 0.000 0.258 25 H C -0.143 175.062 175.328 -0.204 0.000 1.165 25 H CA -0.052 55.882 56.048 -0.190 0.000 1.006 25 H CB 0.458 30.131 29.762 -0.149 0.000 1.743 25 H HN 0.119 nan 8.280 nan 0.000 0.609 26 S N -0.738 114.826 115.700 -0.227 0.000 2.615 26 S HA 0.164 4.635 4.470 0.001 0.000 0.269 26 S C 0.719 175.214 174.600 -0.175 0.000 1.161 26 S CA -0.388 57.685 58.200 -0.212 0.000 0.817 26 S CB 1.893 64.822 63.200 -0.452 0.000 1.131 26 S HN 0.085 nan 8.310 nan 0.000 0.467 27 T N -2.360 112.151 114.554 -0.072 0.000 3.206 27 T HA 0.232 4.582 4.350 0.001 0.000 0.253 27 T C 1.100 175.809 174.700 0.014 0.000 1.042 27 T CA 0.611 62.699 62.100 -0.019 0.000 0.931 27 T CB -0.174 68.707 68.868 0.020 0.000 1.029 27 T HN 0.705 nan 8.240 nan 0.000 0.564 28 E N 1.952 122.133 120.200 -0.032 0.000 2.108 28 E HA -0.333 4.018 4.350 0.001 0.000 0.203 28 E C 1.840 178.511 176.600 0.118 0.000 1.022 28 E CA 2.089 58.529 56.400 0.066 0.000 0.823 28 E CB -0.482 29.210 29.700 -0.013 0.000 0.744 28 E HN 0.807 nan 8.360 nan 0.000 0.456 29 H N -0.364 118.703 119.070 -0.005 0.000 2.343 29 H HA 0.068 4.625 4.556 0.001 0.000 0.303 29 H C 2.122 177.479 175.328 0.049 0.000 1.068 29 H CA 1.910 57.975 56.048 0.028 0.000 1.359 29 H CB -0.146 29.604 29.762 -0.019 0.000 1.402 29 H HN 0.245 nan 8.280 nan 0.000 0.515 30 Q N -0.316 119.488 119.800 0.007 0.000 2.135 30 Q HA -0.206 4.135 4.340 0.001 0.000 0.204 30 Q C 2.485 178.472 176.000 -0.021 0.000 0.981 30 Q CA 1.646 57.430 55.803 -0.031 0.000 0.856 30 Q CB -0.539 28.208 28.738 0.016 0.000 0.902 30 Q HN 0.591 nan 8.270 nan 0.000 0.425 31 C N 0.189 119.515 119.300 0.044 0.000 2.413 31 C HA -0.137 4.323 4.460 0.001 0.000 0.276 31 C C 2.655 177.750 174.990 0.175 0.000 1.236 31 C CA 1.039 60.129 59.018 0.120 0.000 1.735 31 C CB -0.852 26.997 27.740 0.182 0.000 2.031 31 C HN 0.634 nan 8.230 nan 0.000 0.474 32 M N -0.282 119.416 119.600 0.165 0.000 2.175 32 M HA -0.126 4.354 4.480 0.001 0.000 0.264 32 M C 2.267 178.621 176.300 0.090 0.000 1.063 32 M CA 1.612 57.055 55.300 0.239 0.000 1.119 32 M CB -0.477 32.222 32.600 0.166 0.000 1.377 32 M HN 0.364 nan 8.290 nan 0.000 0.415 33 Q N 0.687 120.428 119.800 -0.099 0.000 2.224 33 Q HA -0.161 4.179 4.340 0.001 0.000 0.203 33 Q C 1.664 177.632 176.000 -0.054 0.000 0.970 33 Q CA 1.473 57.207 55.803 -0.115 0.000 0.865 33 Q CB -0.156 28.451 28.738 -0.219 0.000 0.922 33 Q HN 0.544 nan 8.270 nan 0.000 0.445 34 E N -1.363 118.817 120.200 -0.034 0.000 2.150 34 E HA -0.169 4.182 4.350 0.001 0.000 0.193 34 E C 1.497 178.035 176.600 -0.103 0.000 0.985 34 E CA 0.694 57.062 56.400 -0.053 0.000 0.814 34 E CB -0.181 29.503 29.700 -0.027 0.000 0.752 34 E HN 0.445 nan 8.360 nan 0.000 0.466 35 F N 0.743 120.549 119.950 -0.240 0.000 2.206 35 F HA -0.134 4.393 4.527 0.001 0.000 0.298 35 F C 2.071 177.714 175.800 -0.262 0.000 1.090 35 F CA 1.053 58.814 58.000 -0.398 0.000 1.323 35 F CB 0.056 38.582 39.000 -0.791 0.000 1.028 35 F HN 0.046 nan 8.300 nan 0.000 0.492 36 M N -0.129 119.444 119.600 -0.046 0.000 2.175 36 M HA -0.148 4.333 4.480 0.001 0.000 0.264 36 M C 1.656 177.859 176.300 -0.162 0.000 1.063 36 M CA 1.259 56.519 55.300 -0.066 0.000 1.119 36 M CB -1.295 31.323 32.600 0.030 0.000 1.377 36 M HN 0.084 nan 8.290 nan 0.000 0.415 37 D N 0.572 120.881 120.400 -0.151 0.000 2.149 37 D HA -0.066 4.574 4.640 0.001 0.000 0.201 37 D C 1.873 178.060 176.300 -0.188 0.000 0.972 37 D CA 1.117 55.033 54.000 -0.140 0.000 0.835 37 D CB 0.161 40.900 40.800 -0.101 0.000 0.966 37 D HN 0.407 nan 8.370 nan 0.000 0.476 38 K N -0.417 119.825 120.400 -0.263 0.000 2.365 38 K HA 0.143 4.464 4.320 0.001 0.000 0.195 38 K C 1.791 178.154 176.600 -0.394 0.000 1.079 38 K CA 0.154 56.274 56.287 -0.278 0.000 0.979 38 K CB 0.844 33.202 32.500 -0.237 0.000 0.929 38 K HN -0.166 nan 8.250 nan 0.000 0.523 39 K N 0.715 120.721 120.400 -0.657 0.000 2.262 39 K HA 0.117 4.437 4.320 0.001 0.000 0.200 39 K C 2.009 178.205 176.600 -0.673 0.000 1.058 39 K CA 0.275 56.046 56.287 -0.859 0.000 0.974 39 K CB -0.172 31.321 32.500 -1.679 0.000 0.910 39 K HN -0.025 nan 8.250 nan 0.000 0.484 40 L N 2.507 123.355 121.223 -0.625 0.000 1.989 40 L HA -0.121 4.220 4.340 0.001 0.000 0.211 40 L C -1.161 175.592 176.870 -0.195 0.000 1.071 40 L CA 2.008 56.676 54.840 -0.287 0.000 0.749 40 L CB -1.343 40.623 42.059 -0.154 0.000 0.890 40 L HN 0.038 nan 8.230 nan 0.000 0.431 41 P HA -0.181 nan 4.420 nan 0.000 0.218 41 P C 1.508 178.737 177.300 -0.118 0.000 1.154 41 P CA 2.006 65.021 63.100 -0.141 0.000 0.872 41 P CB -0.405 31.212 31.700 -0.138 0.000 0.790 42 G N -1.092 107.629 108.800 -0.133 0.000 2.421 42 G HA2 -0.162 3.799 3.960 0.001 0.000 0.217 42 G HA3 -0.162 3.799 3.960 0.001 0.000 0.217 42 G C 1.472 176.347 174.900 -0.043 0.000 1.143 42 G CA 0.335 45.382 45.100 -0.088 0.000 0.784 42 G HN 0.248 nan 8.290 nan 0.000 0.541 43 I N 0.875 121.418 120.570 -0.045 0.000 2.353 43 I HA -0.037 4.133 4.170 0.001 0.000 0.248 43 I C 2.118 178.263 176.117 0.048 0.000 1.119 43 I CA 0.838 62.163 61.300 0.042 0.000 1.417 43 I CB -0.023 38.038 38.000 0.101 0.000 1.078 43 I HN 0.276 nan 8.210 nan 0.000 0.421 44 I N -1.739 118.816 120.570 -0.025 0.000 3.928 44 I HA 0.339 4.509 4.170 0.001 0.000 0.335 44 I C 1.871 178.006 176.117 0.029 0.000 1.325 44 I CA 0.060 61.333 61.300 -0.044 0.000 1.107 44 I CB -0.774 37.076 38.000 -0.251 0.000 1.014 44 I HN -0.075 nan 8.210 nan 0.000 0.400 45 G N 0.889 109.698 108.800 0.014 0.000 2.501 45 G HA2 -0.186 3.775 3.960 0.001 0.000 0.220 45 G HA3 -0.186 3.775 3.960 0.001 0.000 0.220 45 G C 1.680 176.633 174.900 0.089 0.000 1.114 45 G CA 0.301 45.405 45.100 0.007 0.000 0.757 45 G HN 0.474 nan 8.290 nan 0.000 0.559 46 R N -0.157 120.429 120.500 0.144 0.000 2.549 46 R HA 0.258 4.599 4.340 0.001 0.000 0.344 46 R C 2.016 178.424 176.300 0.180 0.000 0.979 46 R CA -0.110 56.102 56.100 0.186 0.000 1.140 46 R CB 0.156 30.519 30.300 0.105 0.000 1.377 46 R HN 0.515 nan 8.270 nan 0.000 0.541 47 I N -3.593 117.071 120.570 0.157 0.000 3.176 47 I HA 0.177 4.347 4.170 0.001 0.000 0.275 47 I C 1.128 177.187 176.117 -0.096 0.000 1.298 47 I CA 1.227 62.564 61.300 0.061 0.000 1.445 47 I CB 0.198 38.247 38.000 0.081 0.000 1.075 47 I HN -0.010 nan 8.210 nan 0.000 0.482 48 G N 0.371 108.990 108.800 -0.301 0.000 3.159 48 G HA2 0.085 4.045 3.960 0.001 0.000 0.232 48 G HA3 0.085 4.045 3.960 0.001 0.000 0.232 48 G C -0.197 174.465 174.900 -0.397 0.000 1.116 48 G CA -0.252 44.351 45.100 -0.828 0.000 0.767 48 G HN 0.254 nan 8.290 nan 0.000 0.547 49 D N 1.517 121.912 120.400 -0.008 0.000 2.493 49 D HA 0.285 4.926 4.640 0.001 0.000 0.240 49 D C 1.552 177.859 176.300 0.012 0.000 1.142 49 D CA 1.611 55.666 54.000 0.091 0.000 0.872 49 D CB 0.704 41.574 40.800 0.118 0.000 1.173 49 D HN 0.328 nan 8.370 nan 0.000 0.467 50 T N -1.432 113.135 114.554 0.022 0.000 6.157 50 T HA -0.288 4.062 4.350 0.001 0.000 0.281 50 T C 0.027 174.710 174.700 -0.028 0.000 2.039 50 T CA 1.133 63.233 62.100 0.000 0.000 3.312 50 T CB -2.061 66.807 68.868 -0.001 0.000 1.589 50 T HN 0.553 nan 8.240 nan 0.000 1.129 51 K N 0.879 121.243 120.400 -0.059 0.000 2.259 51 K HA 0.675 4.996 4.320 0.001 0.000 0.252 51 K C 1.013 177.563 176.600 -0.084 0.000 0.936 51 K CA -0.267 55.970 56.287 -0.084 0.000 0.810 51 K CB 1.905 34.333 32.500 -0.120 0.000 1.143 51 K HN 0.192 nan 8.250 nan 0.000 0.427 52 S N 0.459 116.119 115.700 -0.067 0.000 2.556 52 S HA 0.049 4.519 4.470 0.001 0.000 0.216 52 S C 0.261 174.820 174.600 -0.068 0.000 0.970 52 S CA -0.107 58.061 58.200 -0.054 0.000 0.912 52 S CB 0.074 63.252 63.200 -0.037 0.000 0.790 52 S HN 0.642 nan 8.310 nan 0.000 0.504 53 E N 0.483 120.628 120.200 -0.091 0.000 2.292 53 E HA 0.539 4.889 4.350 0.001 0.000 0.272 53 E C -1.739 174.789 176.600 -0.120 0.000 0.881 53 E CA -0.706 55.636 56.400 -0.097 0.000 0.754 53 E CB 1.736 31.378 29.700 -0.097 0.000 1.201 53 E HN 0.326 nan 8.360 nan 0.000 0.425 54 I N 4.134 124.639 120.570 -0.108 0.000 2.382 54 I HA 0.292 4.462 4.170 0.001 0.000 0.286 54 I C -0.416 175.685 176.117 -0.026 0.000 1.002 54 I CA -0.670 60.572 61.300 -0.096 0.000 1.135 54 I CB 1.478 39.399 38.000 -0.133 0.000 1.288 54 I HN 0.199 nan 8.210 nan 0.000 0.448 55 K N 7.664 128.069 120.400 0.009 0.000 2.253 55 K HA 0.594 4.914 4.320 0.001 0.000 0.277 55 K C -0.772 176.075 176.600 0.413 0.000 1.053 55 K CA -0.339 56.017 56.287 0.115 0.000 0.892 55 K CB 1.561 33.952 32.500 -0.182 0.000 1.102 55 K HN 0.511 nan 8.250 nan 0.000 0.469 56 I N 4.579 125.402 120.570 0.421 0.000 2.382 56 I HA 0.198 4.369 4.170 0.001 0.000 0.286 56 I C -0.905 175.291 176.117 0.133 0.000 1.002 56 I CA -1.127 60.381 61.300 0.346 0.000 1.135 56 I CB 1.321 39.492 38.000 0.284 0.000 1.288 56 I HN 0.322 nan 8.210 nan 0.000 0.448 57 L N 6.319 127.424 121.223 -0.197 0.000 2.280 57 L HA 0.432 4.773 4.340 0.001 0.000 0.287 57 L C -0.096 176.358 176.870 -0.694 0.000 1.023 57 L CA 0.239 54.650 54.840 -0.715 0.000 0.819 57 L CB 1.560 42.810 42.059 -1.348 0.000 1.212 57 L HN 0.514 nan 8.230 nan 0.000 0.420 58 S N 6.301 121.639 115.700 -0.604 0.000 2.420 58 S HA 0.569 5.040 4.470 0.001 0.000 0.313 58 S C -0.396 173.927 174.600 -0.463 0.000 1.079 58 S CA -0.740 57.046 58.200 -0.689 0.000 1.104 58 S CB 0.093 63.173 63.200 -0.200 0.000 0.969 58 S HN 0.472 nan 8.310 nan 0.000 0.471 59 I N 4.618 124.894 120.570 -0.490 0.000 2.297 59 I HA 0.339 4.510 4.170 0.001 0.000 0.291 59 I C 1.344 177.365 176.117 -0.159 0.000 1.033 59 I CA 0.188 61.263 61.300 -0.375 0.000 1.253 59 I CB 0.059 37.736 38.000 -0.539 0.000 1.396 59 I HN 0.989 nan 8.210 nan 0.000 0.476 60 G N 4.908 113.669 108.800 -0.064 0.000 2.212 60 G HA2 -0.233 3.728 3.960 0.001 0.000 0.255 60 G HA3 -0.233 3.728 3.960 0.001 0.000 0.255 60 G C 1.106 176.080 174.900 0.124 0.000 1.062 60 G CA 0.300 45.428 45.100 0.045 0.000 0.815 60 G HN 0.906 nan 8.290 nan 0.000 0.497 61 G N 0.018 108.915 108.800 0.162 0.000 2.597 61 G HA2 0.222 4.183 3.960 0.001 0.000 0.222 61 G HA3 0.222 4.183 3.960 0.001 0.000 0.222 61 G C 2.238 177.329 174.900 0.318 0.000 1.135 61 G CA 1.938 47.232 45.100 0.324 0.000 0.759 61 G HN 2.439 nan 8.290 nan 0.000 0.595 62 G N -0.509 108.462 108.800 0.285 0.000 2.531 62 G HA2 0.072 4.032 3.960 0.001 0.000 0.274 62 G HA3 0.072 4.032 3.960 0.001 0.000 0.274 62 G C 1.346 176.386 174.900 0.232 0.000 1.159 62 G CA 2.040 47.270 45.100 0.216 0.000 0.969 62 G HN 1.430 nan 8.290 nan 0.000 0.554 63 A N -0.836 122.041 122.820 0.096 0.000 1.898 63 A HA 0.505 4.825 4.320 0.001 0.000 0.214 63 A C 2.886 180.208 177.584 -0.437 0.000 1.183 63 A CA 2.933 54.945 52.037 -0.041 0.000 0.622 63 A CB -0.760 18.231 19.000 -0.016 0.000 0.824 63 A HN 2.998 nan 8.150 nan 0.000 0.444 64 G N -1.003 107.598 108.800 -0.332 0.000 2.131 64 G HA2 -0.228 3.732 3.960 0.001 0.000 0.201 64 G HA3 -0.228 3.732 3.960 0.001 0.000 0.201 64 G C 0.498 175.267 174.900 -0.219 0.000 1.000 64 G CA 0.817 45.615 45.100 -0.504 0.000 0.680 64 G HN 0.564 nan 8.290 nan 0.000 0.514 65 E N -0.625 119.526 120.200 -0.082 0.000 2.150 65 E HA 0.015 4.366 4.350 0.001 0.000 0.193 65 E C 2.289 178.952 176.600 0.106 0.000 0.985 65 E CA 0.852 57.260 56.400 0.012 0.000 0.814 65 E CB -0.068 29.641 29.700 0.014 0.000 0.752 65 E HN 0.501 nan 8.360 nan 0.000 0.466 66 I N 1.191 121.835 120.570 0.124 0.000 2.584 66 I HA -0.121 4.050 4.170 0.001 0.000 0.255 66 I C 1.425 177.590 176.117 0.081 0.000 1.145 66 I CA 0.920 62.292 61.300 0.119 0.000 1.462 66 I CB -0.770 37.302 38.000 0.119 0.000 1.102 66 I HN 0.081 nan 8.210 nan 0.000 0.433 67 D N 1.156 121.613 120.400 0.095 0.000 2.104 67 D HA -0.174 4.467 4.640 0.001 0.000 0.194 67 D C 2.388 178.805 176.300 0.195 0.000 0.994 67 D CA 1.202 55.309 54.000 0.177 0.000 0.830 67 D CB -0.097 40.887 40.800 0.306 0.000 0.959 67 D HN 0.221 nan 8.370 nan 0.000 0.452 68 L N -0.376 120.946 121.223 0.164 0.000 2.141 68 L HA -0.156 4.185 4.340 0.001 0.000 0.209 68 L C 2.949 179.895 176.870 0.126 0.000 1.094 68 L CA 1.287 56.233 54.840 0.176 0.000 0.763 68 L CB -1.015 41.135 42.059 0.151 0.000 0.908 68 L HN 0.144 nan 8.230 nan 0.000 0.437 69 Q N 0.681 120.541 119.800 0.100 0.000 2.124 69 Q HA -0.185 4.156 4.340 0.001 0.000 0.202 69 Q C 2.012 178.047 176.000 0.059 0.000 0.977 69 Q CA 1.992 57.838 55.803 0.072 0.000 0.850 69 Q CB -0.856 27.921 28.738 0.065 0.000 0.901 69 Q HN 0.595 nan 8.270 nan 0.000 0.429 70 I N -0.131 120.482 120.570 0.072 0.000 2.252 70 I HA -0.196 3.974 4.170 0.001 0.000 0.245 70 I C 2.495 178.646 176.117 0.056 0.000 1.102 70 I CA 0.995 62.329 61.300 0.057 0.000 1.385 70 I CB -0.145 37.907 38.000 0.088 0.000 1.064 70 I HN 0.322 nan 8.210 nan 0.000 0.414 71 L N -0.035 121.251 121.223 0.105 0.000 2.079 71 L HA -0.249 4.092 4.340 0.001 0.000 0.210 71 L C 2.767 179.677 176.870 0.066 0.000 1.081 71 L CA 1.477 56.374 54.840 0.094 0.000 0.752 71 L CB -0.594 41.542 42.059 0.130 0.000 0.896 71 L HN 0.283 nan 8.230 nan 0.000 0.433 72 S N -0.236 115.504 115.700 0.067 0.000 2.370 72 S HA -0.191 4.279 4.470 0.001 0.000 0.226 72 S C 2.084 176.696 174.600 0.020 0.000 1.033 72 S CA 1.292 59.520 58.200 0.047 0.000 1.011 72 S CB -0.022 63.205 63.200 0.046 0.000 0.852 72 S HN 0.257 nan 8.310 nan 0.000 0.457 73 K N 0.680 121.082 120.400 0.003 0.000 2.217 73 K HA 0.123 4.443 4.320 0.001 0.000 0.202 73 K C 2.073 178.661 176.600 -0.021 0.000 1.051 73 K CA 0.754 57.025 56.287 -0.027 0.000 0.952 73 K CB -0.676 31.791 32.500 -0.056 0.000 0.736 73 K HN 0.370 nan 8.250 nan 0.000 0.453 74 V N 1.350 121.265 119.914 0.002 0.000 2.488 74 V HA -0.179 3.942 4.120 0.001 0.000 0.246 74 V C 2.278 178.438 176.094 0.110 0.000 1.046 74 V CA 1.368 63.700 62.300 0.054 0.000 1.053 74 V CB -0.346 31.496 31.823 0.031 0.000 0.679 74 V HN 0.320 nan 8.190 nan 0.000 0.458 75 Q N -0.037 119.804 119.800 0.068 0.000 2.124 75 Q HA -0.140 4.201 4.340 0.001 0.000 0.202 75 Q C 2.404 178.429 176.000 0.042 0.000 0.977 75 Q CA 1.698 57.542 55.803 0.068 0.000 0.850 75 Q CB -0.371 28.397 28.738 0.051 0.000 0.901 75 Q HN 0.666 nan 8.270 nan 0.000 0.429 76 A N 0.767 123.592 122.820 0.008 0.000 1.933 76 A HA -0.249 4.071 4.320 0.001 0.000 0.218 76 A C 2.216 179.752 177.584 -0.079 0.000 1.175 76 A CA 1.926 53.946 52.037 -0.029 0.000 0.628 76 A CB -1.003 17.974 19.000 -0.037 0.000 0.814 76 A HN 0.460 nan 8.150 nan 0.000 0.444 77 Q N -1.633 118.106 119.800 -0.101 0.000 2.083 77 Q HA 0.012 4.353 4.340 0.001 0.000 0.198 77 Q C 0.532 176.219 176.000 -0.521 0.000 0.969 77 Q CA 1.299 56.919 55.803 -0.305 0.000 0.838 77 Q CB -0.693 27.875 28.738 -0.283 0.000 0.900 77 Q HN 0.821 nan 8.270 nan 0.000 0.436 78 Y N 1.112 121.397 120.300 -0.025 0.000 2.837 78 Y HA 0.348 4.898 4.550 0.001 0.000 0.356 78 Y C -2.317 173.575 175.900 -0.013 0.000 1.035 78 Y CA -3.244 54.846 58.100 -0.018 0.000 1.165 78 Y CB 1.344 39.793 38.460 -0.017 0.000 1.147 78 Y HN 0.200 nan 8.280 nan 0.000 0.628 79 P HA 0.082 nan 4.420 nan 0.000 0.267 79 P C 0.972 178.308 177.300 0.060 0.000 1.205 79 P CA 1.198 64.327 63.100 0.048 0.000 0.765 79 P CB 1.430 33.138 31.700 0.013 0.000 0.828 80 G N 1.700 110.529 108.800 0.050 0.000 2.205 80 G HA2 -0.215 3.746 3.960 0.001 0.000 0.261 80 G HA3 -0.215 3.746 3.960 0.001 0.000 0.261 80 G C -0.002 174.921 174.900 0.039 0.000 0.980 80 G CA -0.014 45.110 45.100 0.040 0.000 0.632 80 G HN 0.551 nan 8.290 nan 0.000 0.533 81 V N 1.634 121.580 119.914 0.054 0.000 2.461 81 V HA 0.440 4.561 4.120 0.001 0.000 0.275 81 V C 1.553 177.648 176.094 0.002 0.000 1.047 81 V CA -0.431 61.885 62.300 0.026 0.000 0.955 81 V CB 1.099 32.938 31.823 0.027 0.000 0.988 81 V HN 0.683 nan 8.190 nan 0.000 0.471 82 C N 7.531 126.821 119.300 -0.017 0.000 2.642 82 C HA 0.354 4.815 4.460 0.001 0.000 0.420 82 C C 0.144 175.106 174.990 -0.048 0.000 1.349 82 C CA -0.306 58.695 59.018 -0.028 0.000 1.821 82 C CB -1.479 26.242 27.740 -0.032 0.000 2.637 82 C HN 0.740 nan 8.230 nan 0.000 0.605 83 I N 5.834 126.368 120.570 -0.059 0.000 2.418 83 I HA 0.277 4.448 4.170 0.001 0.000 0.287 83 I C -0.391 175.655 176.117 -0.119 0.000 1.008 83 I CA -0.176 61.079 61.300 -0.076 0.000 1.104 83 I CB 1.307 39.264 38.000 -0.070 0.000 1.264 83 I HN 0.692 nan 8.210 nan 0.000 0.438 84 N N 5.137 123.789 118.700 -0.081 0.000 2.485 84 N HA 0.194 4.934 4.740 0.001 0.000 0.243 84 N C -0.933 174.563 175.510 -0.023 0.000 0.987 84 N CA -0.288 52.716 53.050 -0.078 0.000 0.940 84 N CB 0.595 39.054 38.487 -0.047 0.000 1.122 84 N HN 0.453 nan 8.380 nan 0.000 0.509 85 N N 2.349 120.938 118.700 -0.186 0.000 2.626 85 N HA 0.199 4.939 4.740 0.001 0.000 0.242 85 N C -1.240 174.148 175.510 -0.203 0.000 1.005 85 N CA -0.335 52.619 53.050 -0.161 0.000 0.905 85 N CB 0.572 38.876 38.487 -0.305 0.000 1.128 85 N HN 0.485 nan 8.380 nan 0.000 0.512 86 E N 1.088 121.246 120.200 -0.071 0.000 2.266 86 E HA 0.389 4.740 4.350 0.001 0.000 0.277 86 E C -0.705 175.738 176.600 -0.262 0.000 1.018 86 E CA -0.751 55.558 56.400 -0.152 0.000 0.840 86 E CB 1.656 31.427 29.700 0.119 0.000 1.082 86 E HN 0.208 nan 8.360 nan 0.000 0.395 87 V N 3.344 123.060 119.914 -0.330 0.000 2.495 87 V HA 0.239 4.360 4.120 0.001 0.000 0.298 87 V C -0.396 175.645 176.094 -0.088 0.000 1.031 87 V CA -0.865 61.299 62.300 -0.227 0.000 0.871 87 V CB 1.807 33.470 31.823 -0.266 0.000 0.988 87 V HN 0.393 nan 8.190 nan 0.000 0.432 88 V N 4.019 123.860 119.914 -0.122 0.000 2.311 88 V HA 0.570 4.691 4.120 0.001 0.000 0.275 88 V C -0.305 175.796 176.094 0.012 0.000 1.022 88 V CA -0.245 62.004 62.300 -0.085 0.000 0.830 88 V CB 1.193 32.836 31.823 -0.300 0.000 1.012 88 V HN 0.962 nan 8.190 nan 0.000 0.452 89 E N 8.196 128.452 120.200 0.094 0.000 2.281 89 E HA 0.446 4.797 4.350 0.001 0.000 0.266 89 E C -2.231 174.422 176.600 0.089 0.000 0.893 89 E CA -1.749 54.714 56.400 0.105 0.000 0.798 89 E CB 2.645 32.444 29.700 0.166 0.000 1.245 89 E HN 0.271 nan 8.360 nan 0.000 0.410 90 P HA -0.046 nan 4.420 nan 0.000 0.222 90 P C 0.260 177.568 177.300 0.014 0.000 1.153 90 P CA 0.288 63.411 63.100 0.039 0.000 0.798 90 P CB 0.435 32.149 31.700 0.022 0.000 0.796 91 S N -0.507 115.196 115.700 0.005 0.000 2.430 91 S HA 0.476 4.947 4.470 0.001 0.000 0.289 91 S C 1.432 176.020 174.600 -0.019 0.000 1.143 91 S CA -0.192 57.994 58.200 -0.024 0.000 1.067 91 S CB 0.373 63.553 63.200 -0.035 0.000 0.964 91 S HN 0.107 nan 8.310 nan 0.000 0.485 92 A N 4.355 127.152 122.820 -0.038 0.000 1.978 92 A HA -0.094 4.226 4.320 0.001 0.000 0.220 92 A C 1.935 179.484 177.584 -0.058 0.000 1.170 92 A CA 1.999 54.007 52.037 -0.049 0.000 0.636 92 A CB -0.864 18.105 19.000 -0.051 0.000 0.810 92 A HN 0.929 nan 8.150 nan 0.000 0.448 93 E N -0.221 119.946 120.200 -0.054 0.000 2.038 93 E HA -0.236 4.115 4.350 0.001 0.000 0.195 93 E C 2.187 178.782 176.600 -0.008 0.000 1.000 93 E CA 1.848 58.228 56.400 -0.033 0.000 0.803 93 E CB -0.230 29.454 29.700 -0.027 0.000 0.750 93 E HN 0.571 nan 8.360 nan 0.000 0.448 94 Q N 0.001 119.811 119.800 0.017 0.000 2.084 94 Q HA -0.116 4.225 4.340 0.001 0.000 0.202 94 Q C 2.531 178.558 176.000 0.044 0.000 0.978 94 Q CA 1.365 57.202 55.803 0.057 0.000 0.844 94 Q CB -0.259 28.533 28.738 0.091 0.000 0.898 94 Q HN 0.471 nan 8.270 nan 0.000 0.426 95 I N 0.656 121.213 120.570 -0.022 0.000 2.264 95 I HA -0.281 3.890 4.170 0.001 0.000 0.248 95 I C 2.276 178.195 176.117 -0.331 0.000 1.111 95 I CA 1.053 62.240 61.300 -0.189 0.000 1.382 95 I CB -0.331 37.549 38.000 -0.200 0.000 1.060 95 I HN 0.078 nan 8.210 nan 0.000 0.418 96 A N 0.591 123.292 122.820 -0.199 0.000 1.929 96 A HA -0.181 4.139 4.320 0.001 0.000 0.216 96 A C 2.297 179.800 177.584 -0.135 0.000 1.176 96 A CA 1.352 53.273 52.037 -0.194 0.000 0.628 96 A CB -0.309 18.618 19.000 -0.121 0.000 0.816 96 A HN 0.302 nan 8.150 nan 0.000 0.444 97 K N -1.718 118.647 120.400 -0.058 0.000 2.057 97 K HA -0.101 4.219 4.320 0.001 0.000 0.206 97 K C 1.938 178.549 176.600 0.018 0.000 1.050 97 K CA 1.495 57.772 56.287 -0.017 0.000 0.935 97 K CB -0.336 32.172 32.500 0.013 0.000 0.715 97 K HN 0.669 nan 8.250 nan 0.000 0.439 98 Y N 1.994 122.229 120.300 -0.109 0.000 2.145 98 Y HA -0.274 4.277 4.550 0.001 0.000 0.286 98 Y C 2.032 177.837 175.900 -0.159 0.000 1.145 98 Y CA 1.335 59.406 58.100 -0.049 0.000 1.148 98 Y CB 0.225 38.737 38.460 0.086 0.000 0.981 98 Y HN -0.040 nan 8.280 nan 0.000 0.507 99 K N -0.199 120.073 120.400 -0.213 0.000 2.063 99 K HA -0.264 4.056 4.320 0.001 0.000 0.208 99 K C 1.896 178.410 176.600 -0.143 0.000 1.048 99 K CA 1.766 57.813 56.287 -0.400 0.000 0.928 99 K CB -0.203 31.910 32.500 -0.645 0.000 0.713 99 K HN 0.189 nan 8.250 nan 0.000 0.442 100 E N 1.228 121.366 120.200 -0.103 0.000 2.204 100 E HA -0.140 4.211 4.350 0.001 0.000 0.194 100 E C 1.702 178.287 176.600 -0.025 0.000 0.989 100 E CA 0.560 56.925 56.400 -0.059 0.000 0.824 100 E CB -0.083 29.584 29.700 -0.055 0.000 0.756 100 E HN 0.132 nan 8.360 nan 0.000 0.477 101 L N -0.584 120.637 121.223 -0.003 0.000 2.109 101 L HA -0.055 4.285 4.340 0.001 0.000 0.207 101 L C 2.084 178.964 176.870 0.017 0.000 1.086 101 L CA 1.209 56.048 54.840 -0.002 0.000 0.760 101 L CB -0.446 41.592 42.059 -0.035 0.000 0.910 101 L HN 0.055 nan 8.230 nan 0.000 0.437 102 V N 0.214 120.145 119.914 0.029 0.000 2.261 102 V HA -0.274 3.847 4.120 0.001 0.000 0.246 102 V C 2.754 178.850 176.094 0.003 0.000 1.047 102 V CA 1.669 63.955 62.300 -0.024 0.000 1.015 102 V CB -1.331 30.364 31.823 -0.213 0.000 0.642 102 V HN 0.585 nan 8.190 nan 0.000 0.446 103 A N -0.569 122.249 122.820 -0.004 0.000 2.125 103 A HA -0.201 4.119 4.320 0.001 0.000 0.219 103 A C 2.118 179.713 177.584 0.019 0.000 1.156 103 A CA 1.642 53.686 52.037 0.011 0.000 0.671 103 A CB -0.375 18.622 19.000 -0.004 0.000 0.794 103 A HN 0.620 nan 8.150 nan 0.000 0.459 104 K N -0.796 119.614 120.400 0.016 0.000 2.367 104 K HA 0.085 4.406 4.320 0.001 0.000 0.194 104 K C -0.346 176.272 176.600 0.029 0.000 1.027 104 K CA 0.276 56.573 56.287 0.017 0.000 1.075 104 K CB 0.452 32.956 32.500 0.006 0.000 0.845 104 K HN 0.269 nan 8.250 nan 0.000 0.529 105 T N 1.613 116.194 114.554 0.045 0.000 2.795 105 T HA 0.177 4.528 4.350 0.001 0.000 0.282 105 T C 0.057 174.802 174.700 0.075 0.000 0.980 105 T CA -0.664 61.473 62.100 0.062 0.000 1.012 105 T CB 1.553 70.470 68.868 0.083 0.000 0.936 105 T HN 0.137 nan 8.240 nan 0.000 0.457 106 S N 3.138 118.877 115.700 0.065 0.000 2.652 106 S HA 0.422 4.893 4.470 0.001 0.000 0.270 106 S C 0.370 175.017 174.600 0.078 0.000 1.243 106 S CA -0.824 57.416 58.200 0.066 0.000 0.999 106 S CB 0.347 63.576 63.200 0.048 0.000 0.973 106 S HN 0.744 nan 8.310 nan 0.000 0.544 107 N N -0.473 118.273 118.700 0.076 0.000 2.862 107 N HA -0.115 4.625 4.740 0.001 0.000 0.248 107 N C -0.536 175.037 175.510 0.105 0.000 1.116 107 N CA 0.656 53.752 53.050 0.077 0.000 0.727 107 N CB -1.706 36.821 38.487 0.066 0.000 1.083 107 N HN 0.719 nan 8.380 nan 0.000 0.555 108 L N 0.080 121.381 121.223 0.130 0.000 3.168 108 L HA 0.177 4.518 4.340 0.001 0.000 0.277 108 L C 1.518 178.484 176.870 0.159 0.000 1.245 108 L CA -0.156 54.794 54.840 0.184 0.000 1.035 108 L CB 0.252 42.487 42.059 0.294 0.000 1.399 108 L HN 0.084 nan 8.230 nan 0.000 0.580 109 E N 0.252 120.516 120.200 0.106 0.000 2.208 109 E HA -0.063 4.287 4.350 0.001 0.000 0.193 109 E C 0.927 177.565 176.600 0.063 0.000 0.988 109 E CA 0.556 57.007 56.400 0.085 0.000 0.828 109 E CB 0.212 29.951 29.700 0.065 0.000 0.763 109 E HN 0.421 nan 8.360 nan 0.000 0.478 110 N N 0.777 119.507 118.700 0.050 0.000 2.313 110 N HA 0.039 4.779 4.740 0.001 0.000 0.207 110 N C -0.862 174.646 175.510 -0.004 0.000 1.141 110 N CA 0.235 53.299 53.050 0.024 0.000 0.830 110 N CB 1.109 39.611 38.487 0.024 0.000 1.008 110 N HN -0.096 nan 8.380 nan 0.000 0.481 111 V N 0.868 120.781 119.914 -0.002 0.000 2.444 111 V HA 0.469 4.590 4.120 0.001 0.000 0.294 111 V C 0.331 176.341 176.094 -0.140 0.000 1.022 111 V CA -0.992 61.237 62.300 -0.118 0.000 0.850 111 V CB 1.297 33.026 31.823 -0.158 0.000 0.992 111 V HN 0.078 nan 8.190 nan 0.000 0.426 112 K N 4.025 124.291 120.400 -0.223 0.000 2.235 112 K HA 0.827 5.148 4.320 0.001 0.000 0.266 112 K C -1.080 175.321 176.600 -0.331 0.000 0.980 112 K CA -0.367 55.839 56.287 -0.134 0.000 0.849 112 K CB 1.028 33.487 32.500 -0.067 0.000 1.098 112 K HN 0.473 nan 8.250 nan 0.000 0.445 113 F N 0.510 120.358 119.950 -0.170 0.000 2.440 113 F HA 0.770 5.298 4.527 0.002 0.000 0.328 113 F C 0.731 176.206 175.800 -0.542 0.000 1.070 113 F CA -0.765 56.951 58.000 -0.474 0.000 1.011 113 F CB 2.623 41.163 39.000 -0.767 0.000 1.226 113 F HN 0.652 nan 8.300 nan 0.000 0.491 114 A N 1.757 124.200 122.820 -0.630 0.000 2.491 114 A HA 0.507 4.828 4.320 0.001 0.000 0.293 114 A C -2.000 175.165 177.584 -0.700 0.000 1.047 114 A CA -0.659 51.094 52.037 -0.473 0.000 0.735 114 A CB 0.772 19.627 19.000 -0.242 0.000 1.281 114 A HN 0.692 nan 8.150 nan 0.000 0.398 115 W N 2.651 123.789 121.300 -0.270 0.000 2.529 115 W HA 0.463 5.124 4.660 0.002 0.000 0.321 115 W C -0.616 175.702 176.519 -0.334 0.000 1.047 115 W CA -0.226 56.963 57.345 -0.260 0.000 1.216 115 W CB 1.428 30.784 29.460 -0.174 0.000 1.357 115 W HN 0.640 nan 8.180 nan 0.000 0.489 116 H N 2.260 121.432 119.070 0.170 0.000 2.708 116 H HA 0.123 4.680 4.556 0.001 0.000 0.320 116 H C -0.160 175.243 175.328 0.125 0.000 0.991 116 H CA -0.615 55.519 56.048 0.143 0.000 1.243 116 H CB 2.033 31.877 29.762 0.137 0.000 1.446 116 H HN 0.196 nan 8.280 nan 0.000 0.502 117 K N 4.663 125.190 120.400 0.211 0.000 2.171 117 K HA 0.102 4.423 4.320 0.001 0.000 0.274 117 K C -0.518 176.157 176.600 0.125 0.000 1.110 117 K CA 0.118 56.487 56.287 0.136 0.000 0.952 117 K CB 0.113 32.665 32.500 0.088 0.000 1.309 117 K HN 0.832 nan 8.250 nan 0.000 0.414 118 E N 0.730 121.002 120.200 0.121 0.000 2.429 118 E HA 0.117 4.468 4.350 0.001 0.000 0.277 118 E C -1.167 175.487 176.600 0.091 0.000 1.130 118 E CA -1.144 55.318 56.400 0.104 0.000 0.875 118 E CB 0.256 30.037 29.700 0.136 0.000 1.443 118 E HN 0.352 nan 8.360 nan 0.000 0.444 119 T N -1.926 112.679 114.554 0.085 0.000 2.927 119 T HA 0.324 4.675 4.350 0.001 0.000 0.281 119 T C 1.223 175.996 174.700 0.122 0.000 0.998 119 T CA -0.076 62.072 62.100 0.079 0.000 1.019 119 T CB 1.364 70.269 68.868 0.062 0.000 1.061 119 T HN 0.659 nan 8.240 nan 0.000 0.518 120 S N 0.840 116.612 115.700 0.120 0.000 2.383 120 S HA -0.199 4.272 4.470 0.001 0.000 0.229 120 S C 2.244 177.003 174.600 0.265 0.000 1.030 120 S CA 1.412 59.750 58.200 0.231 0.000 1.002 120 S CB -1.246 62.056 63.200 0.171 0.000 0.829 120 S HN 1.007 nan 8.310 nan 0.000 0.467 121 S N 2.129 117.907 115.700 0.130 0.000 2.387 121 S HA -0.097 4.373 4.470 0.001 0.000 0.226 121 S C 1.784 176.378 174.600 -0.010 0.000 1.026 121 S CA 0.966 59.184 58.200 0.029 0.000 0.972 121 S CB -0.644 62.559 63.200 0.006 0.000 0.814 121 S HN 0.686 nan 8.310 nan 0.000 0.477 122 E N -0.167 120.057 120.200 0.039 0.000 2.106 122 E HA -0.124 4.226 4.350 0.001 0.000 0.192 122 E C 1.851 178.469 176.600 0.029 0.000 0.984 122 E CA 1.336 57.749 56.400 0.021 0.000 0.806 122 E CB -0.363 29.366 29.700 0.048 0.000 0.750 122 E HN 0.740 nan 8.360 nan 0.000 0.458 123 Y N 1.950 122.238 120.300 -0.021 0.000 2.145 123 Y HA -0.277 4.274 4.550 0.001 0.000 0.286 123 Y C 2.483 178.333 175.900 -0.083 0.000 1.145 123 Y CA 2.067 60.157 58.100 -0.016 0.000 1.148 123 Y CB -0.140 38.364 38.460 0.074 0.000 0.981 123 Y HN -0.027 nan 8.280 nan 0.000 0.507 124 Q N -0.080 119.620 119.800 -0.167 0.000 1.993 124 Q HA -0.221 4.119 4.340 0.001 0.000 0.202 124 Q C 2.471 178.102 176.000 -0.615 0.000 0.984 124 Q CA 2.764 58.125 55.803 -0.737 0.000 0.837 124 Q CB -0.359 27.747 28.738 -1.053 0.000 0.902 124 Q HN 0.606 nan 8.270 nan 0.000 0.423 125 S N 0.045 115.515 115.700 -0.384 0.000 2.382 125 S HA -0.223 4.247 4.470 0.001 0.000 0.228 125 S C 1.962 176.437 174.600 -0.210 0.000 1.027 125 S CA 1.240 59.280 58.200 -0.267 0.000 0.991 125 S CB -0.478 62.619 63.200 -0.173 0.000 0.823 125 S HN 0.426 nan 8.310 nan 0.000 0.469 126 R N 0.202 120.580 120.500 -0.203 0.000 2.120 126 R HA 0.042 4.383 4.340 0.001 0.000 0.234 126 R C 2.064 178.247 176.300 -0.196 0.000 1.123 126 R CA 1.501 57.499 56.100 -0.169 0.000 0.975 126 R CB -0.230 29.979 30.300 -0.152 0.000 0.866 126 R HN 0.385 nan 8.270 nan 0.000 0.446 127 M N 0.113 119.549 119.600 -0.273 0.000 2.388 127 M HA -0.042 4.438 4.480 0.001 0.000 0.265 127 M C 2.024 178.271 176.300 -0.089 0.000 1.088 127 M CA 0.973 56.154 55.300 -0.199 0.000 1.134 127 M CB -0.317 32.161 32.600 -0.204 0.000 1.384 127 M HN 0.216 nan 8.290 nan 0.000 0.447 128 L N 0.509 121.666 121.223 -0.111 0.000 2.141 128 L HA -0.175 4.166 4.340 0.001 0.000 0.209 128 L C 2.064 178.903 176.870 -0.052 0.000 1.094 128 L CA 1.110 55.913 54.840 -0.063 0.000 0.763 128 L CB -0.533 41.463 42.059 -0.105 0.000 0.908 128 L HN 0.424 nan 8.230 nan 0.000 0.437 129 E N -0.291 119.870 120.200 -0.065 0.000 2.437 129 E HA 0.050 4.401 4.350 0.001 0.000 0.189 129 E C 0.531 177.108 176.600 -0.039 0.000 1.054 129 E CA -0.076 56.296 56.400 -0.048 0.000 0.874 129 E CB 0.351 30.021 29.700 -0.050 0.000 1.011 129 E HN 0.425 nan 8.360 nan 0.000 0.474 130 K N 0.618 120.994 120.400 -0.040 0.000 2.512 130 K HA 0.420 4.740 4.320 0.001 0.000 0.272 130 K C 0.737 177.324 176.600 -0.023 0.000 1.033 130 K CA -0.196 56.072 56.287 -0.031 0.000 1.096 130 K CB 0.488 32.965 32.500 -0.038 0.000 1.498 130 K HN -0.001 nan 8.250 nan 0.000 0.629 131 K N 1.134 121.522 120.400 -0.020 0.000 2.400 131 K HA 0.188 4.509 4.320 0.001 0.000 0.253 131 K C 0.336 176.926 176.600 -0.017 0.000 1.076 131 K CA 0.836 57.112 56.287 -0.018 0.000 0.887 131 K CB -1.092 31.397 32.500 -0.019 0.000 1.168 131 K HN 0.635 nan 8.250 nan 0.000 0.505 132 E N 0.628 120.817 120.200 -0.020 0.000 2.417 132 E HA 0.393 4.744 4.350 0.001 0.000 0.261 132 E C 0.399 176.985 176.600 -0.023 0.000 1.000 132 E CA -0.068 56.319 56.400 -0.021 0.000 0.919 132 E CB -0.869 28.815 29.700 -0.026 0.000 0.955 132 E HN 0.504 nan 8.360 nan 0.000 0.455 133 L N 2.811 124.025 121.223 -0.015 0.000 2.771 133 L HA -0.111 4.229 4.340 0.001 0.000 0.278 133 L C 1.567 178.419 176.870 -0.030 0.000 1.175 133 L CA 0.254 55.087 54.840 -0.013 0.000 0.973 133 L CB -0.612 41.425 42.059 -0.036 0.000 1.286 133 L HN 0.822 nan 8.230 nan 0.000 0.481 134 Q N 3.848 123.637 119.800 -0.017 0.000 2.421 134 Q HA 0.268 4.609 4.340 0.001 0.000 0.255 134 Q C -0.703 175.220 176.000 -0.127 0.000 1.013 134 Q CA -0.546 55.201 55.803 -0.093 0.000 0.895 134 Q CB 1.101 29.765 28.738 -0.123 0.000 1.271 134 Q HN 0.333 nan 8.270 nan 0.000 0.460 135 K N 1.561 121.807 120.400 -0.258 0.000 2.095 135 K HA 0.429 4.750 4.320 0.001 0.000 0.252 135 K C -1.028 175.253 176.600 -0.532 0.000 0.977 135 K CA -0.284 55.867 56.287 -0.226 0.000 0.900 135 K CB 0.869 33.284 32.500 -0.141 0.000 1.060 135 K HN 0.678 nan 8.250 nan 0.000 0.449 136 W N -0.271 121.018 121.300 -0.018 0.000 2.962 136 W HA 0.313 4.974 4.660 0.001 0.000 0.341 136 W C 0.614 177.146 176.519 0.022 0.000 1.155 136 W CA -0.609 56.741 57.345 0.008 0.000 1.165 136 W CB 1.172 30.643 29.460 0.019 0.000 1.435 136 W HN 0.518 nan 8.180 nan 0.000 0.546 137 D N 0.398 120.962 120.400 0.274 0.000 2.338 137 D HA 0.073 4.713 4.640 0.001 0.000 0.208 137 D C -0.489 176.022 176.300 0.351 0.000 0.997 137 D CA 0.892 55.020 54.000 0.214 0.000 0.880 137 D CB 0.844 41.712 40.800 0.112 0.000 0.980 137 D HN 0.031 nan 8.370 nan 0.000 0.509 138 F N 1.148 121.210 119.950 0.188 0.000 2.588 138 F HA 0.419 4.947 4.527 0.001 0.000 0.318 138 F C -1.727 174.148 175.800 0.125 0.000 1.155 138 F CA -0.977 57.120 58.000 0.163 0.000 0.967 138 F CB 1.303 40.402 39.000 0.165 0.000 1.236 138 F HN -0.329 nan 8.300 nan 0.000 0.455 139 I N 5.814 126.092 120.570 -0.488 0.000 2.498 139 I HA 0.393 4.563 4.170 0.001 0.000 0.290 139 I C -1.400 174.327 176.117 -0.651 0.000 1.032 139 I CA -0.805 60.187 61.300 -0.514 0.000 1.073 139 I CB 2.219 40.033 38.000 -0.310 0.000 1.251 139 I HN 0.691 nan 8.210 nan 0.000 0.426 140 H N 4.266 123.021 119.070 -0.525 0.000 2.806 140 H HA 0.722 5.278 4.556 0.001 0.000 0.367 140 H C -1.466 173.699 175.328 -0.271 0.000 1.136 140 H CA -1.287 54.526 56.048 -0.390 0.000 1.178 140 H CB 1.531 31.119 29.762 -0.291 0.000 1.718 140 H HN 0.447 nan 8.280 nan 0.000 0.540 141 M N 4.332 123.878 119.600 -0.090 0.000 1.987 141 M HA 0.355 4.836 4.480 0.001 0.000 0.298 141 M C -1.203 175.063 176.300 -0.056 0.000 0.892 141 M CA -0.243 54.983 55.300 -0.124 0.000 0.885 141 M CB 1.203 33.671 32.600 -0.220 0.000 1.469 141 M HN 0.514 nan 8.290 nan 0.000 0.389 142 I N 4.005 124.597 120.570 0.035 0.000 2.312 142 I HA 0.134 4.304 4.170 0.001 0.000 0.291 142 I C 0.412 176.543 176.117 0.024 0.000 1.031 142 I CA -0.417 60.895 61.300 0.020 0.000 1.293 142 I CB 0.901 38.952 38.000 0.086 0.000 1.403 142 I HN 0.678 nan 8.210 nan 0.000 0.484 143 Q N 5.904 125.681 119.800 -0.039 0.000 2.439 143 Q HA -0.222 4.118 4.340 0.001 0.000 0.325 143 Q C 0.227 176.241 176.000 0.023 0.000 1.372 143 Q CA 0.913 56.732 55.803 0.026 0.000 0.909 143 Q CB -0.927 27.935 28.738 0.208 0.000 1.167 143 Q HN 0.902 nan 8.270 nan 0.000 0.418 144 M N -4.766 114.729 119.600 -0.176 0.000 2.215 144 M HA 0.239 4.720 4.480 0.001 0.000 0.391 144 M C 0.790 176.910 176.300 -0.300 0.000 0.914 144 M CA 0.490 55.734 55.300 -0.093 0.000 1.035 144 M CB -0.077 32.581 32.600 0.096 0.000 1.944 144 M HN 0.077 nan 8.290 nan 0.000 0.656 145 L N -0.056 120.865 121.223 -0.503 0.000 2.353 145 L HA -0.060 4.281 4.340 0.001 0.000 0.220 145 L C 1.631 178.212 176.870 -0.482 0.000 1.133 145 L CA 1.390 55.972 54.840 -0.430 0.000 0.798 145 L CB -0.867 40.944 42.059 -0.413 0.000 0.922 145 L HN 0.387 nan 8.230 nan 0.000 0.445 146 Y N -1.678 118.333 120.300 -0.481 0.000 2.403 146 Y HA -0.246 4.305 4.550 0.001 0.000 0.291 146 Y C 1.722 177.294 175.900 -0.547 0.000 1.143 146 Y CA 1.049 58.782 58.100 -0.611 0.000 1.257 146 Y CB -0.511 37.424 38.460 -0.875 0.000 0.984 146 Y HN 0.177 nan 8.280 nan 0.000 0.550 147 Y N -1.575 118.732 120.300 0.011 0.000 2.458 147 Y HA 0.277 4.828 4.550 0.001 0.000 0.256 147 Y C 0.460 176.339 175.900 -0.035 0.000 1.159 147 Y CA -0.731 57.361 58.100 -0.012 0.000 1.261 147 Y CB 0.220 38.701 38.460 0.036 0.000 1.119 147 Y HN -0.258 nan 8.280 nan 0.000 0.524 148 V N 1.285 121.213 119.914 0.024 0.000 2.546 148 V HA 0.071 4.192 4.120 0.001 0.000 0.284 148 V C 0.976 177.062 176.094 -0.013 0.000 1.050 148 V CA -0.485 61.823 62.300 0.013 0.000 0.981 148 V CB 1.784 33.600 31.823 -0.013 0.000 0.990 148 V HN 0.113 nan 8.190 nan 0.000 0.474 149 K N 2.936 123.334 120.400 -0.002 0.000 1.975 149 K HA -0.039 4.282 4.320 0.001 0.000 0.210 149 K C 0.916 177.502 176.600 -0.024 0.000 1.041 149 K CA 1.283 57.558 56.287 -0.020 0.000 0.942 149 K CB -0.030 32.461 32.500 -0.015 0.000 0.729 149 K HN 0.687 nan 8.250 nan 0.000 0.439 150 D N 1.012 121.405 120.400 -0.012 0.000 2.500 150 D HA 0.063 4.704 4.640 0.001 0.000 0.219 150 D C 1.000 177.303 176.300 0.004 0.000 1.137 150 D CA -0.151 53.844 54.000 -0.009 0.000 0.946 150 D CB 0.324 41.118 40.800 -0.009 0.000 1.022 150 D HN 0.097 nan 8.370 nan 0.000 0.518 151 I N 3.882 124.445 120.570 -0.012 0.000 2.179 151 I HA -0.149 4.021 4.170 0.001 0.000 0.242 151 I C -0.692 175.432 176.117 0.012 0.000 1.088 151 I CA 0.893 62.186 61.300 -0.011 0.000 1.357 151 I CB -2.215 35.758 38.000 -0.045 0.000 1.051 151 I HN 0.306 nan 8.210 nan 0.000 0.409 152 P HA -0.093 nan 4.420 nan 0.000 0.216 152 P C 1.731 179.057 177.300 0.044 0.000 1.150 152 P CA 1.947 65.055 63.100 0.014 0.000 0.837 152 P CB 0.033 31.735 31.700 0.002 0.000 0.786 153 A N -1.041 121.806 122.820 0.044 0.000 1.930 153 A HA -0.150 4.171 4.320 0.001 0.000 0.217 153 A C 2.187 179.848 177.584 0.128 0.000 1.175 153 A CA 2.215 54.289 52.037 0.062 0.000 0.627 153 A CB -1.817 17.194 19.000 0.020 0.000 0.815 153 A HN 0.145 nan 8.150 nan 0.000 0.443 154 T N 0.671 115.314 114.554 0.149 0.000 2.708 154 T HA -0.096 4.254 4.350 0.001 0.000 0.266 154 T C 1.822 176.744 174.700 0.371 0.000 1.037 154 T CA 1.476 63.758 62.100 0.302 0.000 1.146 154 T CB -0.403 68.611 68.868 0.242 0.000 0.865 154 T HN 0.362 nan 8.240 nan 0.000 0.435 155 L N 0.545 121.888 121.223 0.201 0.000 2.046 155 L HA -0.093 4.248 4.340 0.001 0.000 0.208 155 L C 2.723 179.702 176.870 0.181 0.000 1.077 155 L CA 1.421 56.356 54.840 0.159 0.000 0.747 155 L CB -0.440 41.650 42.059 0.051 0.000 0.896 155 L HN 0.213 nan 8.230 nan 0.000 0.432 156 K N -0.298 120.194 120.400 0.153 0.000 2.103 156 K HA -0.188 4.133 4.320 0.001 0.000 0.204 156 K C 2.190 178.890 176.600 0.167 0.000 1.052 156 K CA 1.052 57.428 56.287 0.149 0.000 0.945 156 K CB -0.080 32.483 32.500 0.105 0.000 0.722 156 K HN 0.058 nan 8.250 nan 0.000 0.443 157 F N 0.745 120.699 119.950 0.007 0.000 2.075 157 F HA -0.136 4.391 4.527 0.002 0.000 0.297 157 F C 1.499 177.184 175.800 -0.191 0.000 1.113 157 F CA 1.544 59.459 58.000 -0.142 0.000 1.218 157 F CB -0.454 38.361 39.000 -0.307 0.000 0.984 157 F HN -0.049 nan 8.300 nan 0.000 0.472 158 F N -0.495 119.400 119.950 -0.092 0.000 2.365 158 F HA -0.159 4.368 4.527 0.001 0.000 0.300 158 F C 2.765 178.482 175.800 -0.138 0.000 1.090 158 F CA 1.518 59.395 58.000 -0.205 0.000 1.408 158 F CB -0.855 38.119 39.000 -0.044 0.000 1.060 158 F HN 0.229 nan 8.300 nan 0.000 0.534 159 H N -0.136 118.953 119.070 0.032 0.000 2.428 159 H HA -0.099 4.457 4.556 0.001 0.000 0.296 159 H C 2.126 177.438 175.328 -0.028 0.000 1.062 159 H CA 1.526 57.590 56.048 0.026 0.000 1.350 159 H CB 0.035 29.823 29.762 0.044 0.000 1.403 159 H HN 0.298 nan 8.280 nan 0.000 0.533 160 S N 0.187 115.759 115.700 -0.212 0.000 2.607 160 S HA 0.052 4.523 4.470 0.001 0.000 0.224 160 S C 1.775 176.214 174.600 -0.268 0.000 0.969 160 S CA 0.018 58.068 58.200 -0.251 0.000 0.927 160 S CB -0.366 62.744 63.200 -0.151 0.000 0.772 160 S HN 0.435 nan 8.310 nan 0.000 0.533 161 L N 0.461 121.528 121.223 -0.259 0.000 2.640 161 L HA 0.411 4.752 4.340 0.001 0.000 0.230 161 L C 0.217 177.099 176.870 0.020 0.000 1.123 161 L CA -0.133 54.645 54.840 -0.103 0.000 0.900 161 L CB -0.121 41.918 42.059 -0.033 0.000 1.146 161 L HN 0.260 nan 8.230 nan 0.000 0.484 162 L N 0.731 121.909 121.223 -0.076 0.000 2.410 162 L HA 0.231 4.572 4.340 0.001 0.000 0.273 162 L C 1.069 177.918 176.870 -0.036 0.000 1.152 162 L CA -0.224 54.603 54.840 -0.022 0.000 0.855 162 L CB 0.574 42.586 42.059 -0.078 0.000 1.129 162 L HN 0.016 nan 8.230 nan 0.000 0.463 163 G N 1.786 110.593 108.800 0.012 0.000 2.510 163 G HA2 0.287 4.248 3.960 0.001 0.000 0.280 163 G HA3 0.287 4.248 3.960 0.001 0.000 0.280 163 G C -0.347 174.556 174.900 0.004 0.000 1.386 163 G CA -0.517 44.575 45.100 -0.013 0.000 1.047 163 G HN 0.511 nan 8.290 nan 0.000 0.527 164 T N 1.732 116.285 114.554 -0.001 0.000 2.831 164 T HA 0.094 4.444 4.350 0.001 0.000 0.291 164 T C 0.593 175.312 174.700 0.033 0.000 0.981 164 T CA 0.599 62.707 62.100 0.013 0.000 1.174 164 T CB 0.135 69.005 68.868 0.004 0.000 0.929 164 T HN 0.634 nan 8.240 nan 0.000 0.532 165 N N -0.971 117.760 118.700 0.051 0.000 2.828 165 N HA -0.181 4.559 4.740 0.001 0.000 0.248 165 N C 0.223 175.795 175.510 0.102 0.000 1.044 165 N CA 1.006 54.100 53.050 0.073 0.000 0.851 165 N CB -1.464 37.061 38.487 0.064 0.000 1.136 165 N HN 0.861 nan 8.380 nan 0.000 0.572 166 A N 0.361 123.243 122.820 0.104 0.000 2.351 166 A HA 0.535 4.856 4.320 0.001 0.000 0.257 166 A C 0.647 178.347 177.584 0.193 0.000 1.087 166 A CA 0.293 52.423 52.037 0.156 0.000 0.798 166 A CB 0.837 19.919 19.000 0.136 0.000 1.033 166 A HN 0.089 nan 8.150 nan 0.000 0.488 167 K N 0.305 120.876 120.400 0.285 0.000 2.443 167 K HA 0.590 4.911 4.320 0.001 0.000 0.251 167 K C -1.116 175.617 176.600 0.221 0.000 0.972 167 K CA -0.406 56.060 56.287 0.298 0.000 0.833 167 K CB 2.097 34.833 32.500 0.394 0.000 1.317 167 K HN 0.821 nan 8.250 nan 0.000 0.441 168 M N 2.602 122.289 119.600 0.145 0.000 2.259 168 M HA 0.357 4.838 4.480 0.001 0.000 0.304 168 M C -1.777 174.543 176.300 0.033 0.000 1.019 168 M CA -1.142 54.148 55.300 -0.016 0.000 0.922 168 M CB 1.406 34.022 32.600 0.027 0.000 1.600 168 M HN 0.525 nan 8.290 nan 0.000 0.433 169 L N 6.619 127.799 121.223 -0.072 0.000 2.329 169 L HA 0.774 5.115 4.340 0.001 0.000 0.279 169 L C -1.745 175.119 176.870 -0.010 0.000 1.014 169 L CA -0.273 54.605 54.840 0.063 0.000 0.814 169 L CB 1.601 43.777 42.059 0.194 0.000 1.257 169 L HN 0.783 nan 8.230 nan 0.000 0.424 170 I N 5.629 126.194 120.570 -0.008 0.000 2.686 170 I HA 0.469 4.639 4.170 0.001 0.000 0.295 170 I C -0.927 175.100 176.117 -0.150 0.000 1.114 170 I CA -0.535 60.713 61.300 -0.087 0.000 1.038 170 I CB 2.227 40.164 38.000 -0.105 0.000 1.238 170 I HN 0.498 nan 8.210 nan 0.000 0.420 171 I N 6.194 126.634 120.570 -0.216 0.000 2.545 171 I HA 0.672 4.842 4.170 0.001 0.000 0.292 171 I C -0.730 175.219 176.117 -0.280 0.000 1.040 171 I CA -0.884 60.204 61.300 -0.352 0.000 1.068 171 I CB 2.190 39.918 38.000 -0.453 0.000 1.251 171 I HN 0.347 nan 8.210 nan 0.000 0.424 172 V N 3.089 122.849 119.914 -0.256 0.000 3.258 172 V HA 0.556 4.676 4.120 0.001 0.000 0.299 172 V C -0.277 175.788 176.094 -0.049 0.000 1.376 172 V CA -1.049 61.166 62.300 -0.143 0.000 1.063 172 V CB 1.453 33.167 31.823 -0.181 0.000 1.103 172 V HN 0.510 nan 8.190 nan 0.000 0.451 173 V N -0.207 119.758 119.914 0.085 0.000 2.872 173 V HA 0.567 4.688 4.120 0.001 0.000 0.307 173 V C 0.852 176.973 176.094 0.046 0.000 1.072 173 V CA 0.812 63.143 62.300 0.051 0.000 1.148 173 V CB 0.774 32.594 31.823 -0.006 0.000 0.954 173 V HN 1.558 nan 8.190 nan 0.000 0.490 174 S N 2.824 118.545 115.700 0.035 0.000 2.624 174 S HA 0.497 4.967 4.470 0.001 0.000 0.263 174 S C 1.415 176.025 174.600 0.017 0.000 1.287 174 S CA 0.074 58.290 58.200 0.027 0.000 0.990 174 S CB 1.001 64.222 63.200 0.034 0.000 0.950 174 S HN 1.394 nan 8.310 nan 0.000 0.561 175 G N 0.553 109.361 108.800 0.014 0.000 2.511 175 G HA2 -0.069 3.892 3.960 0.001 0.000 0.217 175 G HA3 -0.069 3.892 3.960 0.001 0.000 0.217 175 G C 1.198 176.075 174.900 -0.038 0.000 1.133 175 G CA 0.679 45.781 45.100 0.002 0.000 0.792 175 G HN 0.966 nan 8.290 nan 0.000 0.539 176 S N 0.441 116.118 115.700 -0.038 0.000 2.660 176 S HA 0.304 4.775 4.470 0.001 0.000 0.227 176 S C 1.040 175.570 174.600 -0.117 0.000 0.948 176 S CA 0.238 58.397 58.200 -0.068 0.000 0.948 176 S CB -0.222 62.956 63.200 -0.036 0.000 0.779 176 S HN 0.402 nan 8.310 nan 0.000 0.487 177 S N 0.058 115.679 115.700 -0.130 0.000 2.681 177 S HA 0.658 5.129 4.470 0.001 0.000 0.270 177 S C 1.395 175.750 174.600 -0.409 0.000 1.209 177 S CA -0.193 57.887 58.200 -0.201 0.000 0.988 177 S CB 0.727 63.895 63.200 -0.055 0.000 1.006 177 S HN 0.282 nan 8.310 nan 0.000 0.558 178 G N -0.472 107.895 108.800 -0.722 0.000 2.421 178 G HA2 -0.075 3.886 3.960 0.001 0.000 0.217 178 G HA3 -0.075 3.886 3.960 0.001 0.000 0.217 178 G C 0.851 175.241 174.900 -0.852 0.000 1.143 178 G CA 0.069 44.514 45.100 -1.092 0.000 0.784 178 G HN 0.829 nan 8.290 nan 0.000 0.541 179 W N 0.951 121.831 121.300 -0.699 0.000 2.338 179 W HA -0.036 4.624 4.660 0.001 0.000 0.304 179 W C 2.218 178.081 176.519 -1.094 0.000 1.212 179 W CA 1.183 57.958 57.345 -0.950 0.000 1.264 179 W CB -0.333 28.415 29.460 -1.188 0.000 1.142 179 W HN 0.335 nan 8.180 nan 0.000 0.512 180 D N 0.220 120.353 120.400 -0.445 0.000 2.104 180 D HA -0.219 4.422 4.640 0.001 0.000 0.194 180 D C 2.097 178.271 176.300 -0.210 0.000 0.994 180 D CA 1.887 55.753 54.000 -0.224 0.000 0.830 180 D CB 0.032 40.759 40.800 -0.123 0.000 0.959 180 D HN -0.187 nan 8.370 nan 0.000 0.452 181 K N 0.155 120.335 120.400 -0.367 0.000 2.025 181 K HA -0.104 4.216 4.320 0.001 0.000 0.207 181 K C 2.230 178.712 176.600 -0.198 0.000 1.049 181 K CA 0.509 56.569 56.287 -0.379 0.000 0.933 181 K CB -1.103 30.903 32.500 -0.824 0.000 0.714 181 K HN 0.272 nan 8.250 nan 0.000 0.438 182 L N 0.495 121.560 121.223 -0.264 0.000 1.990 182 L HA -0.174 4.167 4.340 0.001 0.000 0.213 182 L C 2.131 179.106 176.870 0.175 0.000 1.072 182 L CA 1.823 56.745 54.840 0.136 0.000 0.755 182 L CB -0.647 41.424 42.059 0.019 0.000 0.889 182 L HN 0.191 nan 8.230 nan 0.000 0.432 183 W N 0.252 121.505 121.300 -0.079 0.000 2.363 183 W HA -0.116 4.544 4.660 0.001 0.000 0.296 183 W C 2.630 179.023 176.519 -0.211 0.000 1.212 183 W CA 1.118 58.242 57.345 -0.368 0.000 1.260 183 W CB -1.032 28.032 29.460 -0.660 0.000 1.131 183 W HN 0.230 nan 8.180 nan 0.000 0.530 184 K N 0.225 120.693 120.400 0.114 0.000 2.097 184 K HA -0.185 4.136 4.320 0.001 0.000 0.206 184 K C 2.045 178.679 176.600 0.055 0.000 1.049 184 K CA 1.587 57.919 56.287 0.075 0.000 0.933 184 K CB -0.168 32.359 32.500 0.044 0.000 0.717 184 K HN 0.027 nan 8.250 nan 0.000 0.442 185 K N -0.891 119.568 120.400 0.098 0.000 2.276 185 K HA -0.001 4.319 4.320 0.001 0.000 0.198 185 K C 0.849 177.339 176.600 -0.184 0.000 1.052 185 K CA 0.581 56.874 56.287 0.010 0.000 0.984 185 K CB 0.413 32.993 32.500 0.133 0.000 0.836 185 K HN 0.052 nan 8.250 nan 0.000 0.490 186 Y N -1.007 119.235 120.300 -0.097 0.000 2.426 186 Y HA 0.286 4.837 4.550 0.001 0.000 0.249 186 Y C 1.899 177.478 175.900 -0.536 0.000 1.103 186 Y CA 0.042 57.948 58.100 -0.323 0.000 1.256 186 Y CB 0.312 38.504 38.460 -0.447 0.000 1.208 186 Y HN 0.110 nan 8.280 nan 0.000 0.519 187 G N -0.200 108.505 108.800 -0.158 0.000 2.547 187 G HA2 -0.376 3.585 3.960 0.001 0.000 0.221 187 G HA3 -0.376 3.585 3.960 0.001 0.000 0.221 187 G C 2.020 176.983 174.900 0.105 0.000 1.140 187 G CA 1.655 46.743 45.100 -0.020 0.000 0.760 187 G HN 0.387 nan 8.290 nan 0.000 0.583 188 S N -0.090 115.630 115.700 0.033 0.000 2.442 188 S HA -0.027 4.443 4.470 0.001 0.000 0.236 188 S C 2.179 176.808 174.600 0.049 0.000 1.007 188 S CA 0.998 59.227 58.200 0.048 0.000 0.965 188 S CB -0.102 63.107 63.200 0.015 0.000 0.773 188 S HN 0.429 nan 8.310 nan 0.000 0.504 189 R N -0.379 120.115 120.500 -0.010 0.000 2.426 189 R HA 0.368 4.708 4.340 0.001 0.000 0.263 189 R C -0.474 176.023 176.300 0.328 0.000 0.961 189 R CA -0.081 56.077 56.100 0.097 0.000 1.086 189 R CB 0.177 30.529 30.300 0.087 0.000 1.186 189 R HN 0.349 nan 8.270 nan 0.000 0.537 190 F N 1.384 121.469 119.950 0.226 0.000 2.507 190 F HA 0.431 4.958 4.527 0.001 0.000 0.327 190 F C -1.575 174.309 175.800 0.140 0.000 1.068 190 F CA -3.095 55.035 58.000 0.216 0.000 0.965 190 F CB 1.446 40.590 39.000 0.241 0.000 1.192 190 F HN -0.143 nan 8.300 nan 0.000 0.476 191 P HA -0.097 nan 4.420 nan 0.000 0.264 191 P C -1.046 176.297 177.300 0.072 0.000 1.193 191 P CA -0.032 63.158 63.100 0.150 0.000 0.763 191 P CB 0.803 32.571 31.700 0.112 0.000 0.810 192 Q N 2.779 122.595 119.800 0.025 0.000 2.288 192 Q HA 0.192 4.533 4.340 0.001 0.000 0.258 192 Q C -0.884 175.060 176.000 -0.094 0.000 0.957 192 Q CA 0.367 56.136 55.803 -0.056 0.000 0.919 192 Q CB 0.641 29.353 28.738 -0.043 0.000 1.185 192 Q HN 0.416 nan 8.270 nan 0.000 0.408 193 D N 2.166 122.460 120.400 -0.176 0.000 2.787 193 D HA 0.084 4.725 4.640 0.001 0.000 0.246 193 D C -0.189 175.980 176.300 -0.219 0.000 1.150 193 D CA -0.451 53.433 54.000 -0.192 0.000 0.864 193 D CB 1.211 41.845 40.800 -0.276 0.000 1.481 193 D HN 0.579 nan 8.370 nan 0.000 0.509 194 D N 2.508 122.816 120.400 -0.153 0.000 2.324 194 D HA -0.022 4.618 4.640 0.001 0.000 0.235 194 D C 1.555 177.782 176.300 -0.122 0.000 1.095 194 D CA -0.041 53.879 54.000 -0.133 0.000 0.871 194 D CB -0.430 40.318 40.800 -0.086 0.000 0.906 194 D HN 0.313 nan 8.370 nan 0.000 0.522 195 L N -0.155 120.967 121.223 -0.167 0.000 2.529 195 L HA 0.355 4.696 4.340 0.001 0.000 0.223 195 L C 1.480 178.296 176.870 -0.090 0.000 1.113 195 L CA 0.804 55.575 54.840 -0.116 0.000 0.861 195 L CB -1.083 40.908 42.059 -0.113 0.000 1.012 195 L HN 0.599 nan 8.230 nan 0.000 0.461 196 C N -1.489 117.674 119.300 -0.229 0.000 3.239 196 C HA 0.732 5.193 4.460 0.001 0.000 0.329 196 C C -0.890 173.887 174.990 -0.355 0.000 1.252 196 C CA -0.336 58.554 59.018 -0.212 0.000 1.323 196 C CB 1.198 28.776 27.740 -0.270 0.000 1.663 196 C HN 0.939 nan 8.230 nan 0.000 0.487 197 Q N 1.294 120.888 119.800 -0.343 0.000 2.451 197 Q HA 0.598 4.939 4.340 0.001 0.000 0.281 197 Q C -1.624 174.110 176.000 -0.443 0.000 1.099 197 Q CA -0.721 54.818 55.803 -0.439 0.000 0.806 197 Q CB 1.661 30.241 28.738 -0.263 0.000 1.419 197 Q HN 0.809 nan 8.270 nan 0.000 0.427 198 Y N 1.068 121.118 120.300 -0.417 0.000 2.425 198 Y HA 0.371 4.922 4.550 0.001 0.000 0.331 198 Y C 0.089 175.867 175.900 -0.204 0.000 1.157 198 Y CA -0.538 57.188 58.100 -0.623 0.000 1.372 198 Y CB 0.762 38.869 38.460 -0.588 0.000 1.253 198 Y HN 0.373 nan 8.280 nan 0.000 0.536 199 I N 2.423 123.087 120.570 0.157 0.000 2.775 199 I HA 0.248 4.418 4.170 0.001 0.000 0.295 199 I C -0.294 176.043 176.117 0.366 0.000 1.287 199 I CA -0.590 60.830 61.300 0.200 0.000 1.029 199 I CB 2.145 40.153 38.000 0.013 0.000 1.282 199 I HN 0.674 nan 8.210 nan 0.000 0.426 200 T N -0.329 114.356 114.554 0.219 0.000 2.838 200 T HA 0.367 4.718 4.350 0.001 0.000 0.292 200 T C 0.994 175.726 174.700 0.052 0.000 1.113 200 T CA 0.093 62.298 62.100 0.176 0.000 1.008 200 T CB 1.699 70.669 68.868 0.169 0.000 1.259 200 T HN 0.585 nan 8.240 nan 0.000 0.520 201 S N 0.056 115.770 115.700 0.023 0.000 2.419 201 S HA -0.127 4.343 4.470 0.001 0.000 0.233 201 S C 1.129 175.717 174.600 -0.019 0.000 1.016 201 S CA 1.375 59.564 58.200 -0.020 0.000 0.974 201 S CB -0.840 62.354 63.200 -0.009 0.000 0.786 201 S HN 0.734 nan 8.310 nan 0.000 0.492 202 D N 2.012 122.418 120.400 0.011 0.000 2.178 202 D HA -0.040 4.600 4.640 0.001 0.000 0.202 202 D C 1.599 177.898 176.300 -0.002 0.000 0.974 202 D CA 1.117 55.124 54.000 0.010 0.000 0.841 202 D CB -0.397 40.418 40.800 0.026 0.000 0.953 202 D HN 0.466 nan 8.370 nan 0.000 0.478 203 D N 0.070 120.473 120.400 0.004 0.000 2.123 203 D HA -0.040 4.600 4.640 0.001 0.000 0.200 203 D C 2.331 178.600 176.300 -0.051 0.000 0.976 203 D CA 0.386 54.381 54.000 -0.009 0.000 0.831 203 D CB 0.057 40.862 40.800 0.009 0.000 0.974 203 D HN 0.232 nan 8.370 nan 0.000 0.469 204 L N 1.077 122.252 121.223 -0.080 0.000 2.093 204 L HA -0.132 4.209 4.340 0.001 0.000 0.208 204 L C 2.792 179.537 176.870 -0.208 0.000 1.085 204 L CA 1.540 56.296 54.840 -0.139 0.000 0.755 204 L CB -0.944 41.020 42.059 -0.159 0.000 0.904 204 L HN 0.141 nan 8.230 nan 0.000 0.435 205 T N -3.371 111.068 114.554 -0.191 0.000 2.915 205 T HA -0.173 4.177 4.350 0.001 0.000 0.269 205 T C 1.731 176.366 174.700 -0.109 0.000 1.071 205 T CA 0.866 62.822 62.100 -0.239 0.000 1.132 205 T CB -0.118 68.707 68.868 -0.071 0.000 0.878 205 T HN 0.382 nan 8.240 nan 0.000 0.479 206 Q N 0.388 120.152 119.800 -0.060 0.000 2.049 206 Q HA 0.134 4.475 4.340 0.001 0.000 0.198 206 Q C 2.514 178.492 176.000 -0.035 0.000 0.971 206 Q CA 1.343 57.133 55.803 -0.023 0.000 0.833 206 Q CB -0.312 28.421 28.738 -0.010 0.000 0.896 206 Q HN 0.519 nan 8.270 nan 0.000 0.434 207 M N 0.385 119.950 119.600 -0.058 0.000 2.117 207 M HA -0.185 4.296 4.480 0.001 0.000 0.262 207 M C 2.140 178.401 176.300 -0.066 0.000 1.065 207 M CA 1.413 56.680 55.300 -0.054 0.000 1.114 207 M CB -0.295 32.270 32.600 -0.060 0.000 1.361 207 M HN 0.214 nan 8.290 nan 0.000 0.408 208 L N -0.186 120.961 121.223 -0.127 0.000 2.046 208 L HA -0.239 4.101 4.340 0.001 0.000 0.208 208 L C 2.035 178.904 176.870 -0.002 0.000 1.077 208 L CA 1.056 55.815 54.840 -0.136 0.000 0.747 208 L CB -0.747 41.063 42.059 -0.416 0.000 0.896 208 L HN 0.256 nan 8.230 nan 0.000 0.432 209 D N -0.015 120.408 120.400 0.039 0.000 2.104 209 D HA -0.177 4.464 4.640 0.001 0.000 0.194 209 D C 1.967 178.294 176.300 0.046 0.000 0.994 209 D CA 1.095 55.153 54.000 0.097 0.000 0.830 209 D CB -0.280 40.572 40.800 0.087 0.000 0.959 209 D HN 0.228 nan 8.370 nan 0.000 0.452 210 N N 0.106 118.817 118.700 0.019 0.000 2.309 210 N HA -0.050 4.691 4.740 0.001 0.000 0.182 210 N C 1.893 177.407 175.510 0.006 0.000 1.018 210 N CA 0.268 53.324 53.050 0.011 0.000 0.876 210 N CB -0.078 38.410 38.487 0.003 0.000 0.972 210 N HN 0.271 nan 8.380 nan 0.000 0.434 211 L N -0.450 120.772 121.223 -0.001 0.000 2.313 211 L HA 0.077 4.418 4.340 0.001 0.000 0.214 211 L C 1.179 178.044 176.870 -0.009 0.000 1.119 211 L CA 0.527 55.362 54.840 -0.009 0.000 0.809 211 L CB -0.244 41.799 42.059 -0.026 0.000 0.933 211 L HN 0.223 nan 8.230 nan 0.000 0.449 212 G N 0.487 109.292 108.800 0.007 0.000 2.132 212 G HA2 -0.247 3.713 3.960 0.001 0.000 0.228 212 G HA3 -0.247 3.713 3.960 0.001 0.000 0.228 212 G C 0.022 174.923 174.900 0.000 0.000 1.000 212 G CA -0.299 44.808 45.100 0.012 0.000 0.693 212 G HN 0.184 nan 8.290 nan 0.000 0.515 213 L N 0.202 121.427 121.223 0.002 0.000 2.334 213 L HA 0.518 4.858 4.340 0.001 0.000 0.277 213 L C 0.719 177.670 176.870 0.134 0.000 1.075 213 L CA -0.909 53.918 54.840 -0.022 0.000 0.804 213 L CB 1.176 43.163 42.059 -0.120 0.000 1.174 213 L HN -0.116 nan 8.230 nan 0.000 0.438 214 K N 3.083 123.530 120.400 0.079 0.000 2.205 214 K HA 0.402 4.722 4.320 0.001 0.000 0.279 214 K C -1.005 175.671 176.600 0.126 0.000 1.027 214 K CA -0.133 56.177 56.287 0.039 0.000 0.932 214 K CB 1.318 33.816 32.500 -0.003 0.000 1.032 214 K HN 0.501 nan 8.250 nan 0.000 0.466 215 Y N -0.931 119.374 120.300 0.009 0.000 2.705 215 Y HA 0.614 5.165 4.550 0.001 0.000 0.332 215 Y C -0.963 174.937 175.900 0.001 0.000 1.221 215 Y CA -1.278 56.836 58.100 0.024 0.000 1.059 215 Y CB 1.293 39.762 38.460 0.015 0.000 1.298 215 Y HN 0.442 nan 8.280 nan 0.000 0.459 216 E N 0.211 120.472 120.200 0.101 0.000 2.317 216 E HA 0.600 4.951 4.350 0.001 0.000 0.270 216 E C -2.026 174.559 176.600 -0.025 0.000 0.885 216 E CA -0.721 55.629 56.400 -0.084 0.000 0.760 216 E CB 2.315 31.951 29.700 -0.107 0.000 1.227 216 E HN 0.922 nan 8.360 nan 0.000 0.434 217 C N 4.920 124.108 119.300 -0.188 0.000 2.431 217 C HA 0.644 5.105 4.460 0.001 0.000 0.321 217 C C -1.595 173.258 174.990 -0.229 0.000 1.202 217 C CA -0.455 58.516 59.018 -0.079 0.000 1.398 217 C CB -0.629 27.174 27.740 0.106 0.000 2.047 217 C HN 0.727 nan 8.230 nan 0.000 0.465 218 Y N 3.365 123.805 120.300 0.233 0.000 2.352 218 Y HA 0.538 5.088 4.550 0.001 0.000 0.339 218 Y C 0.120 176.180 175.900 0.268 0.000 0.992 218 Y CA -0.516 57.728 58.100 0.239 0.000 1.100 218 Y CB 1.074 39.717 38.460 0.305 0.000 1.192 218 Y HN 0.564 nan 8.280 nan 0.000 0.458 219 D N 3.190 123.792 120.400 0.337 0.000 2.256 219 D HA 0.623 5.264 4.640 0.001 0.000 0.246 219 D C -0.993 175.464 176.300 0.262 0.000 1.042 219 D CA -0.260 53.904 54.000 0.274 0.000 0.841 219 D CB 1.552 42.448 40.800 0.161 0.000 1.223 219 D HN 0.398 nan 8.370 nan 0.000 0.470 220 L N 1.949 123.344 121.223 0.288 0.000 2.408 220 L HA 0.405 4.746 4.340 0.001 0.000 0.268 220 L C -0.751 176.230 176.870 0.184 0.000 0.986 220 L CA -1.258 53.717 54.840 0.226 0.000 0.820 220 L CB 2.045 44.255 42.059 0.253 0.000 1.303 220 L HN 0.148 nan 8.230 nan 0.000 0.411 221 L N 2.175 123.472 121.223 0.124 0.000 2.426 221 L HA 0.526 4.867 4.340 0.001 0.000 0.271 221 L C 0.028 176.961 176.870 0.105 0.000 1.169 221 L CA 0.905 55.801 54.840 0.093 0.000 0.836 221 L CB 1.373 43.468 42.059 0.059 0.000 1.112 221 L HN 0.665 nan 8.230 nan 0.000 0.465 222 S N 2.206 117.967 115.700 0.101 0.000 2.533 222 S HA 0.792 5.262 4.470 0.001 0.000 0.271 222 S C -0.760 173.903 174.600 0.104 0.000 1.143 222 S CA -0.039 58.229 58.200 0.113 0.000 0.891 222 S CB 1.168 64.465 63.200 0.161 0.000 1.105 222 S HN 1.038 nan 8.310 nan 0.000 0.468 223 T N 1.493 116.103 114.554 0.093 0.000 2.924 223 T HA 0.706 5.057 4.350 0.001 0.000 0.291 223 T C -0.496 174.282 174.700 0.131 0.000 1.045 223 T CA -0.817 61.341 62.100 0.097 0.000 1.015 223 T CB 1.633 70.539 68.868 0.062 0.000 1.103 223 T HN 0.683 nan 8.240 nan 0.000 0.496 224 M N 2.960 122.676 119.600 0.194 0.000 2.046 224 M HA 0.286 4.767 4.480 0.001 0.000 0.309 224 M C -1.108 175.265 176.300 0.122 0.000 0.935 224 M CA -0.594 54.832 55.300 0.210 0.000 0.915 224 M CB 1.109 33.971 32.600 0.437 0.000 1.474 224 M HN 0.747 nan 8.290 nan 0.000 0.415 225 D N 5.933 126.371 120.400 0.063 0.000 2.363 225 D HA 0.123 4.764 4.640 0.001 0.000 0.263 225 D C 0.642 176.898 176.300 -0.074 0.000 1.258 225 D CA 0.165 54.177 54.000 0.020 0.000 0.907 225 D CB 0.398 41.227 40.800 0.047 0.000 1.107 225 D HN 0.757 nan 8.370 nan 0.000 0.495 226 I N 0.558 121.047 120.570 -0.135 0.000 3.927 226 I HA 0.127 4.298 4.170 0.001 0.000 0.332 226 I C 1.311 177.220 176.117 -0.346 0.000 1.485 226 I CA -0.582 60.526 61.300 -0.319 0.000 1.131 226 I CB 0.357 38.070 38.000 -0.478 0.000 1.092 226 I HN -0.028 nan 8.210 nan 0.000 0.410 227 S N 1.631 117.232 115.700 -0.164 0.000 2.392 227 S HA -0.194 4.277 4.470 0.001 0.000 0.232 227 S C 1.333 175.861 174.600 -0.120 0.000 1.041 227 S CA 1.923 60.081 58.200 -0.069 0.000 1.026 227 S CB -0.374 62.827 63.200 0.002 0.000 0.845 227 S HN 0.577 nan 8.310 nan 0.000 0.465 228 D N 0.199 120.492 120.400 -0.179 0.000 2.378 228 D HA 0.049 4.690 4.640 0.001 0.000 0.227 228 D C 1.018 177.211 176.300 -0.178 0.000 1.012 228 D CA 0.274 54.188 54.000 -0.144 0.000 0.905 228 D CB -0.245 40.456 40.800 -0.166 0.000 0.895 228 D HN 0.378 nan 8.370 nan 0.000 0.532 229 C N -0.089 118.961 119.300 -0.417 0.000 2.618 229 C HA 0.049 4.510 4.460 0.001 0.000 0.264 229 C C 1.016 175.817 174.990 -0.316 0.000 1.334 229 C CA -0.232 58.477 59.018 -0.515 0.000 1.731 229 C CB -1.119 25.876 27.740 -1.243 0.000 1.852 229 C HN 0.157 nan 8.230 nan 0.000 0.566 230 F N -0.002 120.024 119.950 0.128 0.000 2.850 230 F HA 0.455 4.983 4.527 0.001 0.000 0.329 230 F C 0.347 176.201 175.800 0.090 0.000 1.182 230 F CA -0.409 57.671 58.000 0.133 0.000 1.270 230 F CB -0.195 38.852 39.000 0.077 0.000 0.979 230 F HN 0.024 nan 8.300 nan 0.000 0.506 231 I N 1.941 122.628 120.570 0.194 0.000 2.871 231 I HA 0.081 4.251 4.170 0.001 0.000 0.284 231 I C -0.446 175.728 176.117 0.096 0.000 1.390 231 I CA -0.734 60.640 61.300 0.124 0.000 0.958 231 I CB 0.166 38.215 38.000 0.082 0.000 1.618 231 I HN 0.049 nan 8.210 nan 0.000 0.595 232 D N 2.611 123.071 120.400 0.099 0.000 2.505 232 D HA -0.095 4.546 4.640 0.001 0.000 0.229 232 D C 1.173 177.498 176.300 0.040 0.000 1.215 232 D CA 1.205 55.241 54.000 0.060 0.000 0.880 232 D CB 0.947 41.767 40.800 0.033 0.000 1.228 232 D HN 0.671 nan 8.370 nan 0.000 0.497 233 G N 1.271 110.087 108.800 0.026 0.000 2.284 233 G HA2 -0.313 3.648 3.960 0.001 0.000 0.247 233 G HA3 -0.313 3.648 3.960 0.001 0.000 0.247 233 G C 0.421 175.336 174.900 0.025 0.000 1.012 233 G CA 0.291 45.403 45.100 0.020 0.000 0.618 233 G HN 0.872 nan 8.290 nan 0.000 0.521 234 N N 1.904 120.625 118.700 0.034 0.000 2.452 234 N HA 0.446 5.187 4.740 0.001 0.000 0.266 234 N C 1.402 176.931 175.510 0.032 0.000 1.175 234 N CA 1.275 54.342 53.050 0.028 0.000 0.945 234 N CB 0.968 39.470 38.487 0.025 0.000 1.063 234 N HN 0.683 nan 8.380 nan 0.000 0.472 235 E N 3.644 123.857 120.200 0.022 0.000 2.072 235 E HA -0.229 4.122 4.350 0.001 0.000 0.191 235 E C 1.586 178.199 176.600 0.021 0.000 0.985 235 E CA 1.483 57.898 56.400 0.026 0.000 0.801 235 E CB -0.835 28.877 29.700 0.020 0.000 0.750 235 E HN 0.881 nan 8.360 nan 0.000 0.452 236 N N -0.105 118.592 118.700 -0.004 0.000 2.084 236 N HA -0.112 4.628 4.740 0.001 0.000 0.190 236 N C 2.371 177.835 175.510 -0.076 0.000 1.030 236 N CA 1.223 54.243 53.050 -0.050 0.000 0.849 236 N CB -0.340 38.091 38.487 -0.093 0.000 1.012 236 N HN 0.389 nan 8.380 nan 0.000 0.423 237 G N -0.048 108.722 108.800 -0.050 0.000 2.448 237 G HA2 -0.216 3.745 3.960 0.001 0.000 0.219 237 G HA3 -0.216 3.745 3.960 0.001 0.000 0.219 237 G C 0.924 175.933 174.900 0.182 0.000 1.127 237 G CA 0.901 45.987 45.100 -0.022 0.000 0.766 237 G HN 0.374 nan 8.290 nan 0.000 0.552 238 D N -0.093 120.422 120.400 0.191 0.000 2.234 238 D HA 0.051 4.692 4.640 0.001 0.000 0.205 238 D C 2.470 178.903 176.300 0.221 0.000 0.962 238 D CA 0.170 54.326 54.000 0.260 0.000 0.855 238 D CB 0.027 40.906 40.800 0.131 0.000 0.951 238 D HN 0.281 nan 8.370 nan 0.000 0.500 239 L N -0.101 121.196 121.223 0.123 0.000 2.179 239 L HA 0.007 4.347 4.340 0.001 0.000 0.208 239 L C 2.031 178.970 176.870 0.115 0.000 1.096 239 L CA 0.485 55.388 54.840 0.106 0.000 0.779 239 L CB -0.062 42.028 42.059 0.052 0.000 0.922 239 L HN 0.082 nan 8.230 nan 0.000 0.443 240 L N -2.166 119.079 121.223 0.036 0.000 2.179 240 L HA -0.145 4.196 4.340 0.001 0.000 0.208 240 L C 2.241 179.089 176.870 -0.036 0.000 1.096 240 L CA 1.086 55.914 54.840 -0.020 0.000 0.779 240 L CB -0.369 41.567 42.059 -0.206 0.000 0.922 240 L HN 0.322 nan 8.230 nan 0.000 0.443 241 W N 0.983 122.252 121.300 -0.052 0.000 2.358 241 W HA -0.190 4.471 4.660 0.001 0.000 0.303 241 W C 2.192 178.644 176.519 -0.111 0.000 1.208 241 W CA 1.108 58.392 57.345 -0.101 0.000 1.274 241 W CB -0.159 29.318 29.460 0.029 0.000 1.138 241 W HN 0.172 nan 8.180 nan 0.000 0.515 242 D N -0.843 119.717 120.400 0.266 0.000 2.097 242 D HA -0.216 4.425 4.640 0.001 0.000 0.195 242 D C 1.762 178.177 176.300 0.190 0.000 0.989 242 D CA 1.320 55.445 54.000 0.208 0.000 0.827 242 D CB -0.778 40.161 40.800 0.231 0.000 0.966 242 D HN 0.031 nan 8.370 nan 0.000 0.456 243 F N 0.550 120.557 119.950 0.095 0.000 2.186 243 F HA -0.045 4.482 4.527 0.001 0.000 0.299 243 F C 1.893 177.780 175.800 0.145 0.000 1.090 243 F CA 0.592 58.680 58.000 0.146 0.000 1.307 243 F CB -0.143 38.940 39.000 0.138 0.000 1.019 243 F HN -0.079 nan 8.300 nan 0.000 0.489 244 L N 0.183 121.449 121.223 0.072 0.000 2.141 244 L HA -0.091 4.249 4.340 0.001 0.000 0.209 244 L C 2.283 179.043 176.870 -0.184 0.000 1.094 244 L CA 2.374 57.149 54.840 -0.107 0.000 0.763 244 L CB -0.933 40.888 42.059 -0.398 0.000 0.908 244 L HN 0.402 nan 8.230 nan 0.000 0.437 245 T N -4.689 109.611 114.554 -0.423 0.000 3.010 245 T HA 0.324 4.674 4.350 0.001 0.000 0.257 245 T C 0.827 175.163 174.700 -0.606 0.000 1.020 245 T CA 0.710 62.195 62.100 -1.025 0.000 0.938 245 T CB -0.045 67.804 68.868 -1.698 0.000 1.049 245 T HN 0.388 nan 8.240 nan 0.000 0.522 246 E N -0.018 120.056 120.200 -0.210 0.000 2.389 246 E HA -0.134 4.216 4.350 0.001 0.000 0.243 246 E C 0.316 176.923 176.600 0.013 0.000 1.154 246 E CA 1.183 57.567 56.400 -0.026 0.000 0.723 246 E CB -2.952 26.725 29.700 -0.038 0.000 1.261 246 E HN 1.484 nan 8.360 nan 0.000 0.390 247 T N -3.042 111.529 114.554 0.029 0.000 2.893 247 T HA 0.569 4.920 4.350 0.001 0.000 0.293 247 T C 0.165 174.965 174.700 0.167 0.000 1.027 247 T CA -0.085 62.083 62.100 0.113 0.000 0.988 247 T CB 1.798 70.766 68.868 0.167 0.000 1.043 247 T HN 0.838 nan 8.240 nan 0.000 0.461 248 C N 4.185 123.576 119.300 0.151 0.000 2.657 248 C HA 0.328 4.789 4.460 0.001 0.000 0.404 248 C C 0.644 175.709 174.990 0.125 0.000 1.369 248 C CA -0.259 58.840 59.018 0.137 0.000 1.665 248 C CB -1.901 25.904 27.740 0.109 0.000 2.453 248 C HN 1.041 nan 8.230 nan 0.000 0.599 249 N N 2.215 120.993 118.700 0.129 0.000 2.573 249 N HA -0.202 4.538 4.740 0.001 0.000 0.280 249 N C -0.032 175.539 175.510 0.101 0.000 1.187 249 N CA 0.529 53.636 53.050 0.096 0.000 0.717 249 N CB -0.694 37.820 38.487 0.045 0.000 0.899 249 N HN 0.783 nan 8.380 nan 0.000 0.546 250 F N 3.376 123.322 119.950 -0.006 0.000 2.009 250 F HA -0.134 4.394 4.527 0.001 0.000 0.293 250 F C 2.201 177.918 175.800 -0.139 0.000 1.156 250 F CA 2.175 60.145 58.000 -0.049 0.000 1.168 250 F CB -0.409 38.587 39.000 -0.007 0.000 0.981 250 F HN 0.496 nan 8.300 nan 0.000 0.475 251 N N 0.568 119.028 118.700 -0.400 0.000 2.635 251 N HA -0.043 4.698 4.740 0.001 0.000 0.191 251 N C 1.005 176.303 175.510 -0.353 0.000 1.155 251 N CA 1.080 53.782 53.050 -0.581 0.000 0.927 251 N CB -0.525 37.595 38.487 -0.611 0.000 0.976 251 N HN 0.344 nan 8.380 nan 0.000 0.448 252 A N -1.080 121.599 122.820 -0.236 0.000 2.035 252 A HA 0.139 4.459 4.320 0.001 0.000 0.208 252 A C 1.947 179.449 177.584 -0.137 0.000 1.206 252 A CA 0.874 52.824 52.037 -0.145 0.000 0.773 252 A CB -0.169 18.788 19.000 -0.071 0.000 0.878 252 A HN 0.343 nan 8.150 nan 0.000 0.469 253 T N -0.693 113.769 114.554 -0.154 0.000 3.145 253 T HA 0.581 4.931 4.350 0.001 0.000 0.281 253 T C 0.232 174.839 174.700 -0.154 0.000 1.003 253 T CA 0.593 62.627 62.100 -0.110 0.000 0.901 253 T CB -0.460 68.385 68.868 -0.038 0.000 1.112 253 T HN 0.489 nan 8.240 nan 0.000 0.535 254 A N 2.025 124.654 122.820 -0.318 0.000 2.306 254 A HA 0.813 5.134 4.320 0.001 0.000 0.330 254 A C -2.587 174.841 177.584 -0.260 0.000 1.146 254 A CA -1.635 50.186 52.037 -0.360 0.000 0.827 254 A CB 0.355 18.807 19.000 -0.914 0.000 1.178 254 A HN 0.282 nan 8.150 nan 0.000 0.490 255 P HA 0.114 nan 4.420 nan 0.000 0.265 255 P C -1.913 175.325 177.300 -0.103 0.000 1.187 255 P CA -0.637 62.416 63.100 -0.079 0.000 0.766 255 P CB 0.174 31.869 31.700 -0.009 0.000 0.820 256 P HA -0.243 nan 4.420 nan 0.000 0.213 256 P C 1.103 178.378 177.300 -0.042 0.000 1.176 256 P CA 1.702 64.757 63.100 -0.074 0.000 0.919 256 P CB -0.213 31.457 31.700 -0.049 0.000 0.791 257 D N -0.216 120.180 120.400 -0.006 0.000 2.133 257 D HA -0.200 4.441 4.640 0.001 0.000 0.195 257 D C 1.938 178.281 176.300 0.072 0.000 0.997 257 D CA 1.117 55.134 54.000 0.029 0.000 0.840 257 D CB -1.398 39.422 40.800 0.034 0.000 0.947 257 D HN 0.039 nan 8.370 nan 0.000 0.452 258 L N 0.612 121.889 121.223 0.090 0.000 2.021 258 L HA -0.218 4.123 4.340 0.001 0.000 0.215 258 L C 2.370 179.376 176.870 0.228 0.000 1.074 258 L CA 1.821 56.784 54.840 0.205 0.000 0.760 258 L CB -0.550 41.644 42.059 0.225 0.000 0.889 258 L HN -0.106 nan 8.230 nan 0.000 0.433 259 R N -0.356 120.187 120.500 0.071 0.000 2.103 259 R HA -0.135 4.206 4.340 0.001 0.000 0.242 259 R C 2.168 178.545 176.300 0.129 0.000 1.142 259 R CA 1.535 57.656 56.100 0.035 0.000 0.960 259 R CB -1.234 28.967 30.300 -0.164 0.000 0.858 259 R HN 0.593 nan 8.270 nan 0.000 0.439 260 A N 1.284 124.160 122.820 0.092 0.000 1.858 260 A HA -0.185 4.135 4.320 0.001 0.000 0.216 260 A C 2.078 179.737 177.584 0.124 0.000 1.190 260 A CA 1.571 53.664 52.037 0.093 0.000 0.617 260 A CB -0.405 18.627 19.000 0.054 0.000 0.827 260 A HN 0.417 nan 8.150 nan 0.000 0.443 261 E N -0.612 119.683 120.200 0.159 0.000 2.023 261 E HA -0.212 4.139 4.350 0.001 0.000 0.196 261 E C 1.959 178.690 176.600 0.218 0.000 1.003 261 E CA 1.341 57.857 56.400 0.193 0.000 0.809 261 E CB -0.395 29.457 29.700 0.254 0.000 0.755 261 E HN 0.450 nan 8.360 nan 0.000 0.449 262 L N 1.180 122.559 121.223 0.258 0.000 2.191 262 L HA -0.028 4.313 4.340 0.001 0.000 0.212 262 L C 2.115 179.066 176.870 0.135 0.000 1.103 262 L CA 2.007 56.858 54.840 0.018 0.000 0.769 262 L CB -0.711 41.359 42.059 0.018 0.000 0.908 262 L HN 0.130 nan 8.230 nan 0.000 0.438 263 G N -1.238 107.736 108.800 0.290 0.000 2.448 263 G HA2 -0.203 3.758 3.960 0.001 0.000 0.218 263 G HA3 -0.203 3.758 3.960 0.001 0.000 0.218 263 G C 1.651 176.641 174.900 0.150 0.000 1.135 263 G CA 0.931 46.278 45.100 0.411 0.000 0.784 263 G HN 0.513 nan 8.290 nan 0.000 0.543 264 K N 0.572 120.997 120.400 0.041 0.000 2.166 264 K HA 0.103 4.424 4.320 0.001 0.000 0.201 264 K C 2.005 178.542 176.600 -0.104 0.000 1.052 264 K CA 1.330 57.586 56.287 -0.053 0.000 0.969 264 K CB -0.593 31.891 32.500 -0.027 0.000 0.761 264 K HN 0.187 nan 8.250 nan 0.000 0.459 265 D N 0.741 121.046 120.400 -0.157 0.000 2.144 265 D HA -0.031 4.610 4.640 0.001 0.000 0.200 265 D C 1.601 177.558 176.300 -0.572 0.000 0.978 265 D CA 0.799 54.543 54.000 -0.426 0.000 0.833 265 D CB 0.072 40.514 40.800 -0.597 0.000 0.961 265 D HN 0.358 nan 8.370 nan 0.000 0.470 266 L N 0.436 121.464 121.223 -0.324 0.000 2.700 266 L HA -0.071 4.270 4.340 0.001 0.000 0.240 266 L C 1.877 178.798 176.870 0.084 0.000 1.162 266 L CA 0.471 55.258 54.840 -0.088 0.000 0.874 266 L CB -0.146 41.882 42.059 -0.052 0.000 1.001 266 L HN -0.015 nan 8.230 nan 0.000 0.447 267 Q N -0.721 119.072 119.800 -0.011 0.000 2.189 267 Q HA 0.092 4.433 4.340 0.001 0.000 0.223 267 Q C 0.148 176.152 176.000 0.006 0.000 0.828 267 Q CA -0.145 55.656 55.803 -0.004 0.000 0.967 267 Q CB 0.878 29.535 28.738 -0.135 0.000 1.139 267 Q HN 0.295 nan 8.270 nan 0.000 0.497 268 E N 0.308 120.512 120.200 0.008 0.000 2.283 268 E HA 0.130 4.481 4.350 0.001 0.000 0.267 268 E C -2.031 174.656 176.600 0.144 0.000 1.045 268 E CA -2.037 54.398 56.400 0.058 0.000 0.884 268 E CB 0.866 30.595 29.700 0.049 0.000 1.106 268 E HN -0.012 nan 8.360 nan 0.000 0.408 269 P HA -0.239 nan 4.420 nan 0.000 0.214 269 P C 0.996 178.355 177.300 0.099 0.000 1.172 269 P CA 1.669 64.823 63.100 0.090 0.000 0.925 269 P CB 0.125 31.861 31.700 0.060 0.000 0.793 270 E N -1.146 119.128 120.200 0.124 0.000 2.533 270 E HA -0.128 4.223 4.350 0.001 0.000 0.203 270 E C 0.917 177.448 176.600 -0.116 0.000 1.101 270 E CA 1.034 57.440 56.400 0.009 0.000 0.894 270 E CB -0.906 28.787 29.700 -0.013 0.000 0.843 270 E HN 0.314 nan 8.360 nan 0.000 0.552 271 F N 0.116 120.030 119.950 -0.061 0.000 2.549 271 F HA 0.249 4.777 4.527 0.001 0.000 0.275 271 F C 1.065 176.815 175.800 -0.083 0.000 0.990 271 F CA 0.109 58.069 58.000 -0.066 0.000 1.274 271 F CB 0.515 39.564 39.000 0.081 0.000 1.064 271 F HN -0.168 nan 8.300 nan 0.000 0.715 272 S N -1.110 114.716 115.700 0.210 0.000 2.720 272 S HA 0.850 5.320 4.470 0.001 0.000 0.287 272 S C -1.208 173.441 174.600 0.081 0.000 1.168 272 S CA -0.612 57.670 58.200 0.137 0.000 0.832 272 S CB 1.784 65.114 63.200 0.217 0.000 1.166 272 S HN 0.133 nan 8.310 nan 0.000 0.493 273 A N 1.052 123.911 122.820 0.065 0.000 2.414 273 A HA 0.734 5.054 4.320 0.001 0.000 0.306 273 A C -1.245 176.371 177.584 0.052 0.000 1.054 273 A CA -0.788 51.276 52.037 0.046 0.000 0.724 273 A CB 1.061 20.077 19.000 0.027 0.000 1.267 273 A HN 0.597 nan 8.150 nan 0.000 0.418 274 K N 1.309 121.735 120.400 0.042 0.000 2.264 274 K HA 0.577 4.898 4.320 0.001 0.000 0.277 274 K C -0.299 176.320 176.600 0.032 0.000 1.067 274 K CA -0.263 56.049 56.287 0.040 0.000 0.900 274 K CB 1.321 33.840 32.500 0.032 0.000 1.124 274 K HN 0.711 nan 8.250 nan 0.000 0.469 275 K N 2.639 123.059 120.400 0.034 0.000 2.545 275 K HA 0.221 4.542 4.320 0.001 0.000 0.252 275 K C -0.172 176.443 176.600 0.026 0.000 0.948 275 K CA -0.821 55.483 56.287 0.027 0.000 0.827 275 K CB 1.363 33.878 32.500 0.025 0.000 1.128 275 K HN 0.638 nan 8.250 nan 0.000 0.429 276 E N 1.117 121.330 120.200 0.022 0.000 2.273 276 E HA -0.208 4.143 4.350 0.001 0.000 0.177 276 E C 1.057 177.672 176.600 0.025 0.000 1.511 276 E CA 2.322 58.734 56.400 0.020 0.000 0.675 276 E CB -1.897 27.814 29.700 0.017 0.000 1.094 276 E HN 2.226 nan 8.360 nan 0.000 0.348 277 G N 1.228 110.044 108.800 0.027 0.000 2.257 277 G HA2 -0.413 3.547 3.960 0.001 0.000 0.267 277 G HA3 -0.413 3.547 3.960 0.001 0.000 0.267 277 G C 0.436 175.364 174.900 0.047 0.000 0.984 277 G CA 0.982 46.102 45.100 0.033 0.000 0.626 277 G HN 0.555 nan 8.290 nan 0.000 0.540 278 K N -0.401 120.027 120.400 0.046 0.000 2.123 278 K HA 0.679 5.000 4.320 0.001 0.000 0.248 278 K C -0.610 176.031 176.600 0.068 0.000 0.969 278 K CA -0.644 55.676 56.287 0.055 0.000 0.882 278 K CB 2.927 35.452 32.500 0.041 0.000 1.080 278 K HN 0.254 nan 8.250 nan 0.000 0.441 279 V N 4.240 124.205 119.914 0.085 0.000 2.334 279 V HA 0.265 4.386 4.120 0.001 0.000 0.281 279 V C -1.251 174.893 176.094 0.085 0.000 1.016 279 V CA -0.792 61.571 62.300 0.105 0.000 0.832 279 V CB 0.756 32.692 31.823 0.188 0.000 0.999 279 V HN 0.472 nan 8.190 nan 0.000 0.439 280 L N 7.752 129.027 121.223 0.086 0.000 2.264 280 L HA 0.402 4.743 4.340 0.001 0.000 0.287 280 L C -0.129 176.815 176.870 0.124 0.000 1.039 280 L CA -0.129 54.765 54.840 0.090 0.000 0.829 280 L CB 0.833 42.928 42.059 0.060 0.000 1.211 280 L HN 0.701 nan 8.230 nan 0.000 0.427 281 F N 4.469 124.394 119.950 -0.042 0.000 2.538 281 F HA 0.100 4.628 4.527 0.001 0.000 0.371 281 F C 1.209 176.964 175.800 -0.075 0.000 1.087 281 F CA -0.130 57.815 58.000 -0.091 0.000 1.250 281 F CB 0.328 39.218 39.000 -0.182 0.000 1.110 281 F HN 0.466 nan 8.300 nan 0.000 0.570 282 N N 4.751 123.084 118.700 -0.612 0.000 2.429 282 N HA -0.115 4.625 4.740 0.001 0.000 0.271 282 N C -0.243 174.959 175.510 -0.513 0.000 1.272 282 N CA 0.414 53.178 53.050 -0.477 0.000 0.921 282 N CB -0.208 38.008 38.487 -0.452 0.000 1.128 282 N HN 0.724 nan 8.380 nan 0.000 0.481 283 N N 1.911 120.561 118.700 -0.084 0.000 2.401 283 N HA 0.098 4.839 4.740 0.001 0.000 0.264 283 N C -0.912 174.714 175.510 0.193 0.000 1.238 283 N CA -0.365 52.817 53.050 0.221 0.000 0.889 283 N CB 0.313 39.068 38.487 0.446 0.000 1.196 283 N HN 0.252 nan 8.380 nan 0.000 0.511 284 T N 1.287 115.886 114.554 0.076 0.000 2.905 284 T HA 0.045 4.396 4.350 0.001 0.000 0.299 284 T C 0.222 174.986 174.700 0.107 0.000 1.024 284 T CA 0.455 62.607 62.100 0.087 0.000 1.151 284 T CB 0.214 69.104 68.868 0.038 0.000 0.987 284 T HN 0.155 nan 8.240 nan 0.000 0.535 285 L N 2.401 123.700 121.223 0.127 0.000 2.334 285 L HA 0.574 4.915 4.340 0.001 0.000 0.270 285 L C 0.441 177.341 176.870 0.049 0.000 1.018 285 L CA -0.843 54.021 54.840 0.040 0.000 0.811 285 L CB 1.743 43.787 42.059 -0.025 0.000 1.271 285 L HN 0.514 nan 8.230 nan 0.000 0.443 286 S N 0.812 116.443 115.700 -0.115 0.000 2.500 286 S HA 0.676 5.146 4.470 0.001 0.000 0.301 286 S C -1.039 173.415 174.600 -0.245 0.000 1.092 286 S CA -0.410 57.781 58.200 -0.014 0.000 1.030 286 S CB 1.153 64.352 63.200 -0.002 0.000 1.031 286 S HN 0.241 nan 8.310 nan 0.000 0.483 287 F N 2.495 122.427 119.950 -0.030 0.000 2.382 287 F HA 0.529 5.056 4.527 0.001 0.000 0.361 287 F C -0.360 175.497 175.800 0.095 0.000 1.109 287 F CA -0.800 57.125 58.000 -0.125 0.000 1.031 287 F CB 0.561 39.203 39.000 -0.597 0.000 1.234 287 F HN 0.289 nan 8.300 nan 0.000 0.445 288 I N 3.809 124.474 120.570 0.159 0.000 2.359 288 I HA 0.461 4.632 4.170 0.001 0.000 0.294 288 I C -0.460 175.795 176.117 0.230 0.000 0.987 288 I CA -0.644 60.761 61.300 0.174 0.000 1.225 288 I CB 1.582 39.598 38.000 0.027 0.000 1.366 288 I HN 0.191 nan 8.210 nan 0.000 0.466 289 V N 7.392 127.488 119.914 0.304 0.000 2.444 289 V HA 0.488 4.609 4.120 0.001 0.000 0.294 289 V C -0.125 176.132 176.094 0.273 0.000 1.022 289 V CA -0.553 61.935 62.300 0.313 0.000 0.850 289 V CB 1.530 33.601 31.823 0.413 0.000 0.992 289 V HN 0.441 nan 8.190 nan 0.000 0.426 290 I N 3.608 124.317 120.570 0.231 0.000 2.377 290 I HA 0.490 4.661 4.170 0.001 0.000 0.293 290 I C 0.074 176.330 176.117 0.231 0.000 0.987 290 I CA -0.608 60.828 61.300 0.225 0.000 1.185 290 I CB 1.905 40.017 38.000 0.186 0.000 1.341 290 I HN 0.515 nan 8.210 nan 0.000 0.455 291 E N 3.332 123.660 120.200 0.214 0.000 2.314 291 E HA 0.604 4.955 4.350 0.001 0.000 0.262 291 E C -0.082 176.673 176.600 0.259 0.000 1.093 291 E CA -0.287 56.234 56.400 0.202 0.000 0.908 291 E CB 1.147 30.938 29.700 0.152 0.000 1.091 291 E HN 0.658 nan 8.360 nan 0.000 0.425 292 A N 0.000 122.939 122.820 0.199 0.000 2.254 292 A HA 0.000 4.321 4.320 0.001 0.000 0.244 292 A CA 0.000 52.136 52.037 0.165 0.000 0.836 292 A CB 0.000 19.025 19.000 0.041 0.000 0.831 292 A HN 0.000 nan 8.150 nan 0.000 0.486