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 2c8d_1_A DATA FIRST_RESID 44 DATA SEQUENCE NTYQEFTNID QAKAWGNAQY KKYGLSKSEK EAIVSYTKSA SEINGKLRQN DATA SEQUENCE KGVINGFPSN LIKQVELLDK SFNKMKTPEN IMLFRGDDPA YLGTEFQNTL DATA SEQUENCE LNSNGTINKT AFEKAKAKFL NKDRLEYGYI STSLMNVSQF AGRPIITKFK DATA SEQUENCE VAKGSKAGYI DPISAFAGAL EMLLPRHSTY HIDDMRLSSD GKQIIITATM DATA SEQUENCE MG 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 44 N HA 0.000 nan 4.740 nan 0.000 0.220 44 N C 0.000 175.506 175.510 -0.006 0.000 1.280 44 N CA 0.000 53.038 53.050 -0.021 0.000 0.885 44 N CB 0.000 38.393 38.487 -0.156 0.000 1.341 45 T N 0.749 115.227 114.554 -0.126 0.000 2.829 45 T HA 0.631 4.981 4.350 0.001 0.000 0.282 45 T C -1.357 173.202 174.700 -0.234 0.000 0.990 45 T CA 0.182 62.242 62.100 -0.067 0.000 1.028 45 T CB 0.221 69.055 68.868 -0.058 0.000 0.951 45 T HN 0.463 nan 8.240 nan 0.000 0.460 46 Y N 1.769 122.042 120.300 -0.045 0.000 2.328 46 Y HA 0.376 4.926 4.550 0.001 0.000 0.333 46 Y C 0.501 176.339 175.900 -0.102 0.000 0.958 46 Y CA -1.238 56.826 58.100 -0.060 0.000 1.167 46 Y CB 1.479 39.910 38.460 -0.049 0.000 1.151 46 Y HN 0.517 nan 8.280 nan 0.000 0.470 47 Q N 3.336 123.094 119.800 -0.070 0.000 2.264 47 Q HA -0.050 4.290 4.340 0.001 0.000 0.296 47 Q C -0.663 175.201 176.000 -0.227 0.000 1.103 47 Q CA 0.538 56.201 55.803 -0.234 0.000 0.967 47 Q CB 0.343 28.835 28.738 -0.410 0.000 1.090 47 Q HN 0.677 nan 8.270 nan 0.000 0.379 48 E N 4.648 124.731 120.200 -0.195 0.000 2.114 48 E HA 0.246 4.596 4.350 0.001 0.000 0.266 48 E C -1.207 175.311 176.600 -0.137 0.000 0.896 48 E CA -0.700 55.668 56.400 -0.052 0.000 0.750 48 E CB 0.458 30.206 29.700 0.079 0.000 1.121 48 E HN 0.561 nan 8.360 nan 0.000 0.413 49 F N 2.628 122.582 119.950 0.007 0.000 2.543 49 F HA 0.051 4.578 4.527 0.000 0.000 0.375 49 F C 1.711 177.505 175.800 -0.010 0.000 1.075 49 F CA 0.510 58.491 58.000 -0.032 0.000 1.225 49 F CB 1.184 40.153 39.000 -0.052 0.000 1.099 49 F HN 0.506 nan 8.300 nan 0.000 0.561 50 T N -1.288 113.350 114.554 0.139 0.000 3.085 50 T HA 0.165 4.515 4.350 0.001 0.000 0.264 50 T C 0.091 174.829 174.700 0.062 0.000 1.019 50 T CA -0.392 61.748 62.100 0.067 0.000 0.910 50 T CB -0.236 68.650 68.868 0.029 0.000 1.059 50 T HN 0.492 nan 8.240 nan 0.000 0.542 51 N N 0.554 119.317 118.700 0.104 0.000 2.454 51 N HA 0.330 5.071 4.740 0.001 0.000 0.291 51 N C 0.536 176.078 175.510 0.053 0.000 1.079 51 N CA -0.431 52.659 53.050 0.067 0.000 0.893 51 N CB 1.784 40.315 38.487 0.072 0.000 1.512 51 N HN 0.027 nan 8.380 nan 0.000 0.497 52 I N 1.528 122.106 120.570 0.015 0.000 2.151 52 I HA -0.286 3.885 4.170 0.001 0.000 0.243 52 I C 1.264 177.374 176.117 -0.010 0.000 1.080 52 I CA 1.260 62.556 61.300 -0.007 0.000 1.339 52 I CB 0.021 38.013 38.000 -0.014 0.000 1.039 52 I HN 0.547 nan 8.210 nan 0.000 0.409 53 D N 0.082 120.486 120.400 0.007 0.000 2.178 53 D HA -0.217 4.423 4.640 0.001 0.000 0.202 53 D C 2.069 178.379 176.300 0.016 0.000 0.974 53 D CA 1.060 55.066 54.000 0.010 0.000 0.841 53 D CB -0.220 40.591 40.800 0.017 0.000 0.953 53 D HN 0.468 nan 8.370 nan 0.000 0.478 54 Q N 0.232 120.058 119.800 0.044 0.000 2.123 54 Q HA -0.064 4.277 4.340 0.001 0.000 0.199 54 Q C 2.041 178.032 176.000 -0.016 0.000 0.966 54 Q CA 1.030 56.892 55.803 0.099 0.000 0.845 54 Q CB 0.104 28.958 28.738 0.193 0.000 0.907 54 Q HN 0.167 nan 8.270 nan 0.000 0.439 55 A N 1.349 124.042 122.820 -0.212 0.000 1.858 55 A HA -0.192 4.129 4.320 0.001 0.000 0.216 55 A C 1.993 179.334 177.584 -0.405 0.000 1.190 55 A CA 1.479 53.079 52.037 -0.729 0.000 0.617 55 A CB -0.405 18.308 19.000 -0.479 0.000 0.827 55 A HN 0.242 nan 8.150 nan 0.000 0.443 56 K N -0.462 119.842 120.400 -0.160 0.000 2.044 56 K HA -0.184 4.136 4.320 0.001 0.000 0.210 56 K C 2.309 178.850 176.600 -0.099 0.000 1.049 56 K CA 1.406 57.653 56.287 -0.067 0.000 0.927 56 K CB -0.369 32.138 32.500 0.011 0.000 0.713 56 K HN 0.463 nan 8.250 nan 0.000 0.443 57 A N 0.276 123.071 122.820 -0.043 0.000 1.930 57 A HA -0.181 4.140 4.320 0.001 0.000 0.217 57 A C 1.917 179.495 177.584 -0.009 0.000 1.175 57 A CA 1.187 53.220 52.037 -0.008 0.000 0.627 57 A CB -0.791 18.231 19.000 0.037 0.000 0.815 57 A HN 0.612 nan 8.150 nan 0.000 0.443 58 W N 0.647 121.831 121.300 -0.193 0.000 2.379 58 W HA 0.002 4.663 4.660 0.001 0.000 0.307 58 W C 2.180 178.507 176.519 -0.321 0.000 1.200 58 W CA 1.859 59.108 57.345 -0.160 0.000 1.297 58 W CB -0.403 29.039 29.460 -0.030 0.000 1.140 58 W HN 0.255 nan 8.180 nan 0.000 0.507 59 G N 0.288 108.880 108.800 -0.347 0.000 2.433 59 G HA2 -0.358 3.603 3.960 0.001 0.000 0.216 59 G HA3 -0.358 3.603 3.960 0.001 0.000 0.216 59 G C 1.282 175.751 174.900 -0.718 0.000 1.186 59 G CA 1.328 45.714 45.100 -1.189 0.000 0.779 59 G HN 0.430 nan 8.290 nan 0.000 0.543 60 N N 0.792 119.286 118.700 -0.343 0.000 2.094 60 N HA -0.163 4.577 4.740 0.001 0.000 0.191 60 N C 2.529 177.976 175.510 -0.105 0.000 1.023 60 N CA 0.934 53.965 53.050 -0.032 0.000 0.857 60 N CB -0.152 38.335 38.487 0.001 0.000 1.013 60 N HN 0.375 nan 8.380 nan 0.000 0.426 61 A N 1.030 123.713 122.820 -0.228 0.000 1.898 61 A HA -0.151 4.170 4.320 0.001 0.000 0.216 61 A C 2.129 179.476 177.584 -0.394 0.000 1.181 61 A CA 1.047 52.928 52.037 -0.261 0.000 0.620 61 A CB -0.281 18.570 19.000 -0.249 0.000 0.819 61 A HN 0.183 nan 8.150 nan 0.000 0.442 62 Q N -1.308 118.137 119.800 -0.592 0.000 2.096 62 Q HA -0.221 4.120 4.340 0.001 0.000 0.204 62 Q C 1.924 177.307 176.000 -1.029 0.000 0.982 62 Q CA 2.020 57.396 55.803 -0.712 0.000 0.850 62 Q CB -0.784 27.515 28.738 -0.731 0.000 0.901 62 Q HN 0.862 nan 8.270 nan 0.000 0.422 63 Y N 2.012 121.818 120.300 -0.824 0.000 2.181 63 Y HA -0.190 4.360 4.550 0.001 0.000 0.288 63 Y C 1.875 177.462 175.900 -0.520 0.000 1.146 63 Y CA 1.680 59.309 58.100 -0.785 0.000 1.164 63 Y CB -0.002 38.392 38.460 -0.110 0.000 0.982 63 Y HN 0.047 nan 8.280 nan 0.000 0.515 64 K N 0.137 120.314 120.400 -0.371 0.000 2.280 64 K HA -0.165 4.156 4.320 0.001 0.000 0.202 64 K C 1.792 178.193 176.600 -0.331 0.000 1.047 64 K CA 1.658 57.763 56.287 -0.303 0.000 0.942 64 K CB -0.157 32.262 32.500 -0.134 0.000 0.739 64 K HN 0.363 nan 8.250 nan 0.000 0.457 65 K N -0.195 119.973 120.400 -0.388 0.000 2.305 65 K HA -0.027 4.293 4.320 0.001 0.000 0.199 65 K C 1.696 178.202 176.600 -0.156 0.000 1.047 65 K CA 0.584 56.722 56.287 -0.249 0.000 0.976 65 K CB -0.011 32.360 32.500 -0.214 0.000 0.765 65 K HN 0.046 nan 8.250 nan 0.000 0.474 66 Y N 1.028 121.190 120.300 -0.230 0.000 2.114 66 Y HA -0.131 4.420 4.550 0.000 0.000 0.282 66 Y C 1.761 177.549 175.900 -0.187 0.000 1.165 66 Y CA 1.160 59.135 58.100 -0.209 0.000 1.148 66 Y CB -1.125 37.177 38.460 -0.264 0.000 0.972 66 Y HN 0.277 nan 8.280 nan 0.000 0.504 67 G N 0.461 109.212 108.800 -0.082 0.000 2.298 67 G HA2 -0.281 3.680 3.960 0.001 0.000 0.287 67 G HA3 -0.281 3.680 3.960 0.001 0.000 0.287 67 G C -0.201 174.664 174.900 -0.058 0.000 1.075 67 G CA 0.123 45.176 45.100 -0.078 0.000 0.960 67 G HN 0.303 nan 8.290 nan 0.000 0.502 68 L N 0.977 122.155 121.223 -0.075 0.000 2.456 68 L HA 0.382 4.723 4.340 0.001 0.000 0.272 68 L C 1.626 178.477 176.870 -0.033 0.000 1.189 68 L CA 0.122 54.932 54.840 -0.051 0.000 0.846 68 L CB 0.787 42.825 42.059 -0.035 0.000 1.111 68 L HN 0.582 nan 8.230 nan 0.000 0.475 69 S N 1.943 117.627 115.700 -0.025 0.000 2.589 69 S HA 0.039 4.510 4.470 0.001 0.000 0.265 69 S C 0.983 175.581 174.600 -0.004 0.000 1.342 69 S CA -0.429 57.762 58.200 -0.014 0.000 1.005 69 S CB 1.015 64.208 63.200 -0.012 0.000 0.909 69 S HN 0.752 nan 8.310 nan 0.000 0.555 70 K N 1.066 121.467 120.400 0.001 0.000 2.063 70 K HA -0.146 4.174 4.320 0.001 0.000 0.208 70 K C 2.078 178.683 176.600 0.008 0.000 1.048 70 K CA 1.876 58.167 56.287 0.008 0.000 0.928 70 K CB -0.626 31.877 32.500 0.006 0.000 0.713 70 K HN 0.638 nan 8.250 nan 0.000 0.442 71 S N 0.858 116.561 115.700 0.005 0.000 2.368 71 S HA -0.123 4.347 4.470 0.001 0.000 0.224 71 S C 1.661 176.262 174.600 0.002 0.000 1.029 71 S CA 1.358 59.561 58.200 0.007 0.000 0.988 71 S CB -0.205 62.999 63.200 0.008 0.000 0.838 71 S HN 0.403 nan 8.310 nan 0.000 0.462 72 E N 1.125 121.320 120.200 -0.008 0.000 2.077 72 E HA -0.146 4.205 4.350 0.001 0.000 0.193 72 E C 2.135 178.724 176.600 -0.018 0.000 0.989 72 E CA 1.029 57.413 56.400 -0.026 0.000 0.800 72 E CB -0.057 29.615 29.700 -0.045 0.000 0.746 72 E HN 0.411 nan 8.360 nan 0.000 0.452 73 K N 0.689 121.094 120.400 0.008 0.000 2.026 73 K HA -0.168 4.153 4.320 0.001 0.000 0.208 73 K C 2.093 178.707 176.600 0.023 0.000 1.048 73 K CA 1.323 57.632 56.287 0.036 0.000 0.929 73 K CB -0.051 32.487 32.500 0.063 0.000 0.713 73 K HN 0.116 nan 8.250 nan 0.000 0.439 74 E N 0.428 120.638 120.200 0.017 0.000 2.085 74 E HA -0.219 4.132 4.350 0.001 0.000 0.194 74 E C 1.993 178.605 176.600 0.020 0.000 0.994 74 E CA 1.202 57.612 56.400 0.016 0.000 0.801 74 E CB -0.127 29.581 29.700 0.015 0.000 0.743 74 E HN 0.343 nan 8.360 nan 0.000 0.453 75 A N 0.882 123.710 122.820 0.015 0.000 1.930 75 A HA -0.138 4.182 4.320 0.001 0.000 0.217 75 A C 2.134 179.734 177.584 0.026 0.000 1.175 75 A CA 0.950 52.999 52.037 0.020 0.000 0.627 75 A CB -0.410 18.592 19.000 0.003 0.000 0.815 75 A HN 0.137 nan 8.150 nan 0.000 0.443 76 I N -0.662 119.908 120.570 -0.000 0.000 2.286 76 I HA -0.163 4.008 4.170 0.001 0.000 0.245 76 I C 2.306 178.468 176.117 0.075 0.000 1.104 76 I CA 0.774 62.079 61.300 0.008 0.000 1.397 76 I CB -0.270 37.704 38.000 -0.042 0.000 1.072 76 I HN 0.132 nan 8.210 nan 0.000 0.417 77 V N 0.142 120.081 119.914 0.042 0.000 2.287 77 V HA -0.328 3.792 4.120 0.001 0.000 0.248 77 V C 2.631 178.753 176.094 0.047 0.000 1.053 77 V CA 2.369 64.686 62.300 0.028 0.000 1.027 77 V CB -0.675 31.149 31.823 0.002 0.000 0.646 77 V HN 0.478 nan 8.190 nan 0.000 0.447 78 S N -1.238 114.493 115.700 0.052 0.000 2.382 78 S HA -0.259 4.211 4.470 0.001 0.000 0.228 78 S C 2.014 176.657 174.600 0.071 0.000 1.027 78 S CA 1.819 60.051 58.200 0.053 0.000 0.991 78 S CB -0.508 62.723 63.200 0.050 0.000 0.823 78 S HN 0.680 nan 8.310 nan 0.000 0.469 79 Y N 2.670 122.967 120.300 -0.006 0.000 2.165 79 Y HA -0.176 4.374 4.550 0.001 0.000 0.286 79 Y C 2.650 178.570 175.900 0.033 0.000 1.155 79 Y CA 2.419 60.513 58.100 -0.010 0.000 1.164 79 Y CB -1.038 37.367 38.460 -0.091 0.000 0.978 79 Y HN 0.502 nan 8.280 nan 0.000 0.513 80 T N -2.282 112.305 114.554 0.054 0.000 2.915 80 T HA -0.139 4.211 4.350 0.001 0.000 0.269 80 T C 1.656 176.426 174.700 0.117 0.000 1.071 80 T CA 1.530 63.663 62.100 0.054 0.000 1.132 80 T CB -0.318 68.660 68.868 0.185 0.000 0.878 80 T HN 0.362 nan 8.240 nan 0.000 0.479 81 K N 1.468 121.931 120.400 0.105 0.000 2.296 81 K HA 0.078 4.398 4.320 0.001 0.000 0.200 81 K C 1.494 178.122 176.600 0.047 0.000 1.048 81 K CA 1.177 57.562 56.287 0.164 0.000 0.966 81 K CB 0.187 32.733 32.500 0.077 0.000 0.754 81 K HN 0.578 nan 8.250 nan 0.000 0.466 82 S N -1.671 113.986 115.700 -0.072 0.000 3.041 82 S HA 0.357 4.827 4.470 0.001 0.000 0.250 82 S C 1.062 175.553 174.600 -0.180 0.000 0.898 82 S CA -0.167 57.980 58.200 -0.087 0.000 1.100 82 S CB 0.846 64.027 63.200 -0.033 0.000 1.149 82 S HN 0.151 nan 8.310 nan 0.000 0.540 83 A N 2.162 124.752 122.820 -0.383 0.000 1.908 83 A HA -0.030 4.291 4.320 0.001 0.000 0.218 83 A C 2.333 179.817 177.584 -0.166 0.000 1.181 83 A CA 2.097 53.786 52.037 -0.580 0.000 0.627 83 A CB -1.222 17.268 19.000 -0.850 0.000 0.818 83 A HN 0.592 nan 8.150 nan 0.000 0.445 84 S N -1.002 114.631 115.700 -0.111 0.000 2.382 84 S HA -0.170 4.301 4.470 0.001 0.000 0.228 84 S C 2.047 176.647 174.600 0.001 0.000 1.027 84 S CA 1.716 59.900 58.200 -0.027 0.000 0.991 84 S CB -0.238 62.941 63.200 -0.034 0.000 0.823 84 S HN 0.725 nan 8.310 nan 0.000 0.469 85 E N 1.209 121.397 120.200 -0.021 0.000 2.047 85 E HA -0.042 4.308 4.350 0.001 0.000 0.191 85 E C 1.808 178.407 176.600 -0.003 0.000 0.987 85 E CA 1.292 57.680 56.400 -0.020 0.000 0.799 85 E CB -0.391 29.287 29.700 -0.036 0.000 0.752 85 E HN 0.566 nan 8.360 nan 0.000 0.449 86 I N 0.783 121.379 120.570 0.044 0.000 2.142 86 I HA -0.266 3.904 4.170 0.001 0.000 0.240 86 I C 1.880 178.133 176.117 0.226 0.000 1.078 86 I CA 1.159 62.546 61.300 0.146 0.000 1.343 86 I CB -0.412 37.751 38.000 0.272 0.000 1.046 86 I HN 0.166 nan 8.210 nan 0.000 0.405 87 N N 1.116 119.962 118.700 0.244 0.000 2.188 87 N HA -0.104 4.637 4.740 0.001 0.000 0.184 87 N C 1.880 177.498 175.510 0.180 0.000 1.018 87 N CA 1.478 54.684 53.050 0.259 0.000 0.858 87 N CB -0.742 37.906 38.487 0.268 0.000 0.989 87 N HN 0.414 nan 8.380 nan 0.000 0.426 88 G N 1.566 110.436 108.800 0.118 0.000 2.418 88 G HA2 -0.235 3.725 3.960 0.001 0.000 0.217 88 G HA3 -0.235 3.725 3.960 0.001 0.000 0.217 88 G C 1.591 176.535 174.900 0.073 0.000 1.158 88 G CA 0.624 45.774 45.100 0.082 0.000 0.771 88 G HN 0.296 nan 8.290 nan 0.000 0.545 89 K N -0.162 120.261 120.400 0.038 0.000 2.097 89 K HA 0.102 4.422 4.320 0.001 0.000 0.205 89 K C 2.525 179.286 176.600 0.268 0.000 1.050 89 K CA 0.561 56.853 56.287 0.008 0.000 0.938 89 K CB -0.256 31.999 32.500 -0.409 0.000 0.718 89 K HN 0.278 nan 8.250 nan 0.000 0.442 90 L N 0.526 121.940 121.223 0.318 0.000 2.083 90 L HA -0.170 4.170 4.340 0.001 0.000 0.209 90 L C 2.524 179.483 176.870 0.149 0.000 1.083 90 L CA 1.266 56.286 54.840 0.300 0.000 0.752 90 L CB -0.274 41.945 42.059 0.268 0.000 0.899 90 L HN 0.131 nan 8.230 nan 0.000 0.433 91 R N -0.432 120.164 120.500 0.159 0.000 2.073 91 R HA -0.174 4.166 4.340 0.001 0.000 0.229 91 R C 2.289 178.596 176.300 0.012 0.000 1.120 91 R CA 1.339 57.521 56.100 0.136 0.000 0.967 91 R CB -0.316 30.091 30.300 0.178 0.000 0.862 91 R HN 0.411 nan 8.270 nan 0.000 0.436 92 Q N 0.802 120.628 119.800 0.043 0.000 2.135 92 Q HA -0.134 4.207 4.340 0.001 0.000 0.204 92 Q C 0.897 176.887 176.000 -0.017 0.000 0.981 92 Q CA 1.481 57.297 55.803 0.022 0.000 0.856 92 Q CB 0.098 28.861 28.738 0.042 0.000 0.902 92 Q HN 0.262 nan 8.270 nan 0.000 0.425 93 N N 0.281 118.975 118.700 -0.010 0.000 2.230 93 N HA 0.052 4.792 4.740 0.001 0.000 0.202 93 N C -0.729 174.654 175.510 -0.212 0.000 1.119 93 N CA 0.170 53.198 53.050 -0.036 0.000 0.851 93 N CB 0.608 39.165 38.487 0.117 0.000 0.990 93 N HN 0.214 nan 8.380 nan 0.000 0.497 94 K N 0.180 120.292 120.400 -0.480 0.000 3.071 94 K HA -0.236 4.084 4.320 0.001 0.000 0.262 94 K C 0.808 177.002 176.600 -0.677 0.000 0.977 94 K CA 0.565 56.163 56.287 -1.148 0.000 0.721 94 K CB -1.866 30.198 32.500 -0.726 0.000 1.293 94 K HN 0.471 nan 8.250 nan 0.000 0.475 95 G N -1.325 107.288 108.800 -0.311 0.000 2.199 95 G HA2 -0.324 3.636 3.960 0.001 0.000 0.254 95 G HA3 -0.324 3.636 3.960 0.001 0.000 0.254 95 G C 0.214 175.050 174.900 -0.105 0.000 0.982 95 G CA 0.067 45.166 45.100 -0.002 0.000 0.632 95 G HN 0.268 nan 8.290 nan 0.000 0.529 96 V N 2.723 122.535 119.914 -0.171 0.000 2.427 96 V HA 0.396 4.517 4.120 0.001 0.000 0.268 96 V C 1.721 177.550 176.094 -0.442 0.000 1.046 96 V CA 0.443 62.614 62.300 -0.215 0.000 0.970 96 V CB 0.972 32.709 31.823 -0.144 0.000 1.001 96 V HN 0.561 nan 8.190 nan 0.000 0.476 97 I N 0.941 121.182 120.570 -0.550 0.000 3.883 97 I HA 0.201 4.371 4.170 0.001 0.000 0.326 97 I C 1.365 177.136 176.117 -0.576 0.000 1.283 97 I CA 0.194 60.865 61.300 -1.048 0.000 1.161 97 I CB -0.173 37.393 38.000 -0.724 0.000 1.012 97 I HN 0.451 nan 8.210 nan 0.000 0.421 98 N N 2.751 121.281 118.700 -0.283 0.000 2.120 98 N HA -0.085 4.655 4.740 0.001 0.000 0.188 98 N C 1.986 177.482 175.510 -0.023 0.000 1.024 98 N CA 1.819 54.802 53.050 -0.112 0.000 0.852 98 N CB -0.549 37.894 38.487 -0.072 0.000 1.003 98 N HN 0.553 nan 8.380 nan 0.000 0.424 99 G N -0.606 108.206 108.800 0.020 0.000 2.598 99 G HA2 -0.048 3.913 3.960 0.001 0.000 0.215 99 G HA3 -0.048 3.913 3.960 0.001 0.000 0.215 99 G C 0.076 175.141 174.900 0.275 0.000 1.131 99 G CA -0.178 45.001 45.100 0.131 0.000 0.785 99 G HN 0.046 nan 8.290 nan 0.000 0.539 100 F N 1.528 121.491 119.950 0.022 0.000 2.545 100 F HA 0.278 4.805 4.527 0.001 0.000 0.348 100 F C -1.392 174.425 175.800 0.028 0.000 1.163 100 F CA -3.248 54.770 58.000 0.030 0.000 1.331 100 F CB -0.079 38.946 39.000 0.043 0.000 1.138 100 F HN -0.084 nan 8.300 nan 0.000 0.602 101 P HA -0.021 nan 4.420 nan 0.000 0.267 101 P C 0.572 177.952 177.300 0.133 0.000 1.201 101 P CA 0.251 63.419 63.100 0.114 0.000 0.775 101 P CB 0.249 31.985 31.700 0.059 0.000 0.854 102 S N 0.931 116.687 115.700 0.092 0.000 2.402 102 S HA -0.162 4.308 4.470 0.001 0.000 0.229 102 S C 1.524 176.174 174.600 0.082 0.000 1.021 102 S CA 0.973 59.222 58.200 0.083 0.000 0.974 102 S CB -0.829 62.405 63.200 0.057 0.000 0.800 102 S HN 0.343 nan 8.310 nan 0.000 0.484 103 N N 1.633 120.376 118.700 0.073 0.000 2.120 103 N HA 0.009 4.749 4.740 0.001 0.000 0.188 103 N C 1.547 177.114 175.510 0.095 0.000 1.024 103 N CA 1.033 54.124 53.050 0.068 0.000 0.852 103 N CB -0.657 37.860 38.487 0.051 0.000 1.003 103 N HN 0.336 nan 8.380 nan 0.000 0.424 104 L N 1.108 122.405 121.223 0.124 0.000 2.068 104 L HA 0.111 4.451 4.340 0.001 0.000 0.204 104 L C 2.022 179.044 176.870 0.253 0.000 1.076 104 L CA 0.916 55.865 54.840 0.183 0.000 0.753 104 L CB -0.482 41.681 42.059 0.173 0.000 0.910 104 L HN 0.085 nan 8.230 nan 0.000 0.439 105 I N -0.382 120.334 120.570 0.243 0.000 2.145 105 I HA -0.386 3.785 4.170 0.001 0.000 0.244 105 I C 2.505 178.698 176.117 0.126 0.000 1.075 105 I CA 1.659 63.060 61.300 0.168 0.000 1.332 105 I CB -0.410 37.652 38.000 0.104 0.000 1.033 105 I HN 0.254 nan 8.210 nan 0.000 0.410 106 K N 1.123 121.586 120.400 0.106 0.000 2.026 106 K HA -0.251 4.069 4.320 0.001 0.000 0.208 106 K C 2.150 178.805 176.600 0.090 0.000 1.048 106 K CA 1.670 58.006 56.287 0.081 0.000 0.929 106 K CB -0.377 32.162 32.500 0.064 0.000 0.713 106 K HN 0.300 nan 8.250 nan 0.000 0.439 107 Q N -0.223 119.643 119.800 0.109 0.000 2.050 107 Q HA -0.131 4.209 4.340 0.001 0.000 0.202 107 Q C 1.895 177.977 176.000 0.135 0.000 0.980 107 Q CA 1.874 57.742 55.803 0.109 0.000 0.840 107 Q CB 0.024 28.834 28.738 0.120 0.000 0.898 107 Q HN 0.213 nan 8.270 nan 0.000 0.424 108 V N 1.188 121.224 119.914 0.202 0.000 2.343 108 V HA -0.257 3.864 4.120 0.001 0.000 0.247 108 V C 1.953 178.177 176.094 0.216 0.000 1.051 108 V CA 2.165 64.631 62.300 0.277 0.000 1.036 108 V CB -0.536 31.476 31.823 0.314 0.000 0.654 108 V HN 0.412 nan 8.190 nan 0.000 0.451 109 E N -0.119 120.165 120.200 0.140 0.000 2.153 109 E HA -0.197 4.153 4.350 0.001 0.000 0.194 109 E C 2.186 178.838 176.600 0.087 0.000 0.988 109 E CA 1.163 57.623 56.400 0.100 0.000 0.811 109 E CB -0.169 29.571 29.700 0.066 0.000 0.746 109 E HN 0.513 nan 8.360 nan 0.000 0.466 110 L N 0.371 121.636 121.223 0.071 0.000 2.109 110 L HA -0.131 4.209 4.340 0.001 0.000 0.207 110 L C 2.307 179.181 176.870 0.005 0.000 1.086 110 L CA 0.614 55.473 54.840 0.032 0.000 0.760 110 L CB -0.179 41.892 42.059 0.020 0.000 0.910 110 L HN 0.152 nan 8.230 nan 0.000 0.437 111 L N -0.619 120.612 121.223 0.014 0.000 2.093 111 L HA -0.198 4.142 4.340 0.001 0.000 0.208 111 L C 2.170 179.108 176.870 0.113 0.000 1.085 111 L CA 0.948 55.745 54.840 -0.072 0.000 0.755 111 L CB -0.596 41.309 42.059 -0.256 0.000 0.904 111 L HN 0.256 nan 8.230 nan 0.000 0.435 112 D N 0.205 120.762 120.400 0.261 0.000 2.097 112 D HA -0.201 4.440 4.640 0.001 0.000 0.195 112 D C 2.109 178.551 176.300 0.237 0.000 0.989 112 D CA 1.180 55.380 54.000 0.333 0.000 0.827 112 D CB -0.066 40.864 40.800 0.217 0.000 0.966 112 D HN 0.184 nan 8.370 nan 0.000 0.456 113 K N 0.594 121.065 120.400 0.117 0.000 2.147 113 K HA -0.060 4.261 4.320 0.001 0.000 0.205 113 K C 2.008 178.618 176.600 0.017 0.000 1.049 113 K CA 0.845 57.169 56.287 0.063 0.000 0.936 113 K CB 0.105 32.625 32.500 0.033 0.000 0.722 113 K HN -0.095 nan 8.250 nan 0.000 0.446 114 S N 0.434 116.096 115.700 -0.062 0.000 2.419 114 S HA -0.110 4.360 4.470 0.001 0.000 0.235 114 S C 1.275 175.707 174.600 -0.280 0.000 1.019 114 S CA 1.059 59.128 58.200 -0.218 0.000 0.982 114 S CB -0.257 62.714 63.200 -0.382 0.000 0.789 114 S HN 0.269 nan 8.310 nan 0.000 0.490 115 F N 2.232 122.142 119.950 -0.066 0.000 2.748 115 F HA 0.119 4.646 4.527 0.000 0.000 0.299 115 F C 1.863 177.631 175.800 -0.054 0.000 1.154 115 F CA -0.016 57.941 58.000 -0.071 0.000 1.446 115 F CB -0.471 38.514 39.000 -0.025 0.000 1.112 115 F HN 0.129 nan 8.300 nan 0.000 0.584 116 N N 0.634 119.392 118.700 0.096 0.000 2.244 116 N HA -0.132 4.609 4.740 0.001 0.000 0.183 116 N C 1.493 177.012 175.510 0.014 0.000 1.016 116 N CA 1.162 54.243 53.050 0.051 0.000 0.866 116 N CB -0.211 38.296 38.487 0.033 0.000 0.980 116 N HN 0.320 nan 8.380 nan 0.000 0.430 117 K N -0.422 119.953 120.400 -0.041 0.000 2.379 117 K HA 0.246 4.566 4.320 0.001 0.000 0.194 117 K C 0.242 176.761 176.600 -0.134 0.000 1.031 117 K CA 0.298 56.549 56.287 -0.059 0.000 1.037 117 K CB 0.433 32.890 32.500 -0.072 0.000 0.824 117 K HN 0.077 nan 8.250 nan 0.000 0.516 118 M N 2.251 121.708 119.600 -0.238 0.000 2.027 118 M HA 0.243 4.723 4.480 0.001 0.000 0.329 118 M C -1.046 175.237 176.300 -0.028 0.000 0.971 118 M CA -0.396 54.639 55.300 -0.442 0.000 0.933 118 M CB 1.149 33.286 32.600 -0.771 0.000 1.392 118 M HN -0.232 nan 8.290 nan 0.000 0.394 119 K N 1.297 121.743 120.400 0.075 0.000 2.371 119 K HA 0.457 4.778 4.320 0.001 0.000 0.251 119 K C -0.374 176.352 176.600 0.210 0.000 0.934 119 K CA -0.643 55.733 56.287 0.148 0.000 0.798 119 K CB 2.378 34.949 32.500 0.118 0.000 1.204 119 K HN 0.407 nan 8.250 nan 0.000 0.427 120 T N 2.494 117.191 114.554 0.239 0.000 2.884 120 T HA 0.193 4.543 4.350 0.001 0.000 0.298 120 T C -1.610 173.238 174.700 0.247 0.000 0.998 120 T CA -1.389 60.899 62.100 0.313 0.000 1.124 120 T CB 0.466 69.549 68.868 0.358 0.000 0.931 120 T HN 0.274 nan 8.240 nan 0.000 0.531 121 P HA 0.163 nan 4.420 nan 0.000 0.255 121 P C -0.188 177.222 177.300 0.182 0.000 1.248 121 P CA 0.286 63.501 63.100 0.192 0.000 0.807 121 P CB 0.058 31.860 31.700 0.170 0.000 1.150 122 E N -1.469 118.859 120.200 0.212 0.000 2.423 122 E HA 0.300 4.650 4.350 0.001 0.000 0.280 122 E C -1.062 175.583 176.600 0.074 0.000 1.030 122 E CA -1.061 55.409 56.400 0.117 0.000 0.812 122 E CB 0.132 29.902 29.700 0.117 0.000 1.313 122 E HN -0.314 nan 8.360 nan 0.000 0.456 123 N N 0.990 119.655 118.700 -0.058 0.000 2.412 123 N HA 0.249 4.990 4.740 0.001 0.000 0.258 123 N C -0.664 174.834 175.510 -0.020 0.000 1.236 123 N CA 0.381 53.333 53.050 -0.164 0.000 0.882 123 N CB 0.450 38.555 38.487 -0.636 0.000 1.066 123 N HN 0.539 nan 8.380 nan 0.000 0.465 124 I N 1.539 122.225 120.570 0.193 0.000 2.752 124 I HA 0.269 4.439 4.170 0.001 0.000 0.295 124 I C -1.187 175.052 176.117 0.203 0.000 1.219 124 I CA -0.772 60.615 61.300 0.145 0.000 1.030 124 I CB 1.450 39.514 38.000 0.107 0.000 1.259 124 I HN 0.159 nan 8.210 nan 0.000 0.423 125 M N 7.503 127.158 119.600 0.093 0.000 2.209 125 M HA 0.488 4.969 4.480 0.001 0.000 0.355 125 M C -0.903 175.362 176.300 -0.059 0.000 1.171 125 M CA -0.312 54.951 55.300 -0.061 0.000 1.069 125 M CB 1.056 33.575 32.600 -0.136 0.000 1.622 125 M HN 0.420 nan 8.290 nan 0.000 0.459 126 L N 2.527 123.658 121.223 -0.153 0.000 2.301 126 L HA 0.716 5.056 4.340 0.001 0.000 0.264 126 L C -1.116 175.586 176.870 -0.281 0.000 1.016 126 L CA -0.680 54.167 54.840 0.011 0.000 0.821 126 L CB 2.057 44.221 42.059 0.175 0.000 1.346 126 L HN 0.490 nan 8.230 nan 0.000 0.429 127 F N 0.081 120.119 119.950 0.147 0.000 2.603 127 F HA 0.730 5.257 4.527 0.001 0.000 0.317 127 F C -0.198 175.563 175.800 -0.065 0.000 1.066 127 F CA -0.729 57.285 58.000 0.024 0.000 0.941 127 F CB 2.207 41.278 39.000 0.119 0.000 1.291 127 F HN 0.277 nan 8.300 nan 0.000 0.472 128 R N 0.410 120.780 120.500 -0.217 0.000 2.561 128 R HA 0.606 4.946 4.340 0.001 0.000 0.266 128 R C -1.348 174.364 176.300 -0.980 0.000 1.091 128 R CA -0.683 55.065 56.100 -0.586 0.000 0.927 128 R CB 1.897 32.068 30.300 -0.214 0.000 1.240 128 R HN 0.898 nan 8.270 nan 0.000 0.449 129 G N 2.109 110.062 108.800 -1.411 0.000 2.371 129 G HA2 0.446 4.406 3.960 0.001 0.000 0.326 129 G HA3 0.446 4.406 3.960 0.001 0.000 0.326 129 G C -1.124 173.527 174.900 -0.414 0.000 1.127 129 G CA -0.244 44.375 45.100 -0.802 0.000 0.885 129 G HN 0.562 nan 8.290 nan 0.000 0.477 130 D N 0.638 120.841 120.400 -0.329 0.000 2.732 130 D HA 0.251 4.891 4.640 0.001 0.000 0.229 130 D C -0.824 175.408 176.300 -0.114 0.000 1.152 130 D CA -0.399 53.444 54.000 -0.263 0.000 0.854 130 D CB 2.791 43.256 40.800 -0.559 0.000 1.590 130 D HN 0.255 nan 8.370 nan 0.000 0.468 131 D N 0.811 121.197 120.400 -0.024 0.000 2.383 131 D HA 0.173 4.813 4.640 0.001 0.000 0.248 131 D C -1.374 174.974 176.300 0.079 0.000 1.170 131 D CA -1.440 52.578 54.000 0.029 0.000 0.977 131 D CB 0.853 41.679 40.800 0.044 0.000 1.120 131 D HN -0.036 nan 8.370 nan 0.000 0.481 132 P HA -0.168 nan 4.420 nan 0.000 0.216 132 P C 1.003 178.404 177.300 0.169 0.000 1.153 132 P CA 1.850 65.029 63.100 0.132 0.000 0.858 132 P CB 0.056 31.842 31.700 0.144 0.000 0.789 133 A N -1.324 121.589 122.820 0.155 0.000 2.084 133 A HA -0.260 4.061 4.320 0.001 0.000 0.221 133 A C 2.177 179.852 177.584 0.152 0.000 1.161 133 A CA 1.538 53.669 52.037 0.156 0.000 0.653 133 A CB -1.950 17.123 19.000 0.122 0.000 0.802 133 A HN 0.244 nan 8.150 nan 0.000 0.457 134 Y N 0.470 120.785 120.300 0.025 0.000 2.207 134 Y HA -0.174 4.376 4.550 0.000 0.000 0.287 134 Y C 1.649 177.518 175.900 -0.052 0.000 1.156 134 Y CA 1.991 60.080 58.100 -0.019 0.000 1.182 134 Y CB -0.228 38.191 38.460 -0.070 0.000 0.979 134 Y HN 0.250 nan 8.280 nan 0.000 0.521 135 L N -0.057 121.076 121.223 -0.150 0.000 2.492 135 L HA 0.254 4.595 4.340 0.001 0.000 0.223 135 L C 0.934 177.947 176.870 0.237 0.000 1.132 135 L CA 0.431 55.137 54.840 -0.224 0.000 0.850 135 L CB -0.652 41.047 42.059 -0.599 0.000 0.966 135 L HN 0.432 nan 8.230 nan 0.000 0.454 136 G N -1.095 107.857 108.800 0.253 0.000 2.334 136 G HA2 -0.108 3.852 3.960 0.001 0.000 0.566 136 G HA3 -0.108 3.852 3.960 0.001 0.000 0.566 136 G C 0.440 175.499 174.900 0.266 0.000 1.413 136 G CA -0.192 45.087 45.100 0.299 0.000 0.993 136 G HN 0.004 nan 8.290 nan 0.000 0.642 137 T N -1.498 113.148 114.554 0.155 0.000 2.759 137 T HA -0.171 4.180 4.350 0.001 0.000 0.269 137 T C 2.043 176.788 174.700 0.075 0.000 1.042 137 T CA 2.291 64.451 62.100 0.101 0.000 1.140 137 T CB -0.329 68.573 68.868 0.057 0.000 0.864 137 T HN 0.987 nan 8.240 nan 0.000 0.455 138 E N 1.099 121.317 120.200 0.029 0.000 2.153 138 E HA -0.147 4.204 4.350 0.001 0.000 0.194 138 E C 1.639 178.126 176.600 -0.189 0.000 0.988 138 E CA 1.059 57.380 56.400 -0.132 0.000 0.811 138 E CB -0.761 28.774 29.700 -0.276 0.000 0.746 138 E HN 0.635 nan 8.360 nan 0.000 0.466 139 F N 1.528 121.512 119.950 0.057 0.000 2.710 139 F HA 0.102 4.630 4.527 0.000 0.000 0.298 139 F C 2.712 178.550 175.800 0.063 0.000 1.137 139 F CA 0.479 58.521 58.000 0.070 0.000 1.444 139 F CB -0.191 38.870 39.000 0.101 0.000 1.111 139 F HN 0.014 nan 8.300 nan 0.000 0.580 140 Q N 1.168 121.086 119.800 0.196 0.000 2.029 140 Q HA -0.258 4.082 4.340 0.001 0.000 0.209 140 Q C 0.624 176.688 176.000 0.105 0.000 0.999 140 Q CA 2.278 58.163 55.803 0.137 0.000 0.857 140 Q CB -0.251 28.544 28.738 0.095 0.000 0.926 140 Q HN 0.460 nan 8.270 nan 0.000 0.415 141 N N -1.292 117.452 118.700 0.074 0.000 2.328 141 N HA 0.066 4.806 4.740 0.001 0.000 0.247 141 N C -0.222 175.318 175.510 0.050 0.000 1.165 141 N CA 0.482 53.566 53.050 0.055 0.000 0.873 141 N CB 0.991 39.499 38.487 0.034 0.000 1.125 141 N HN 0.272 nan 8.380 nan 0.000 0.513 142 T N -3.440 111.158 114.554 0.072 0.000 3.041 142 T HA 0.090 4.441 4.350 0.001 0.000 0.276 142 T C 1.218 175.994 174.700 0.126 0.000 0.948 142 T CA -0.265 61.871 62.100 0.060 0.000 0.885 142 T CB -0.004 68.855 68.868 -0.014 0.000 1.175 142 T HN 0.005 nan 8.240 nan 0.000 0.529 143 L N 1.073 122.415 121.223 0.198 0.000 2.109 143 L HA 0.514 4.854 4.340 0.001 0.000 0.207 143 L C 0.387 177.345 176.870 0.146 0.000 1.086 143 L CA 1.268 56.255 54.840 0.245 0.000 0.760 143 L CB -0.247 41.971 42.059 0.265 0.000 0.910 143 L HN 0.347 nan 8.230 nan 0.000 0.437 144 L N 1.088 122.373 121.223 0.105 0.000 2.272 144 L HA 0.294 4.634 4.340 0.001 0.000 0.289 144 L C -0.071 176.831 176.870 0.054 0.000 1.032 144 L CA -0.723 54.158 54.840 0.069 0.000 0.810 144 L CB 0.920 43.013 42.059 0.056 0.000 1.205 144 L HN 0.120 nan 8.230 nan 0.000 0.422 145 N N 0.983 119.710 118.700 0.044 0.000 2.297 145 N HA 0.002 4.742 4.740 0.001 0.000 0.232 145 N C 1.031 176.556 175.510 0.026 0.000 1.311 145 N CA -0.001 53.068 53.050 0.033 0.000 0.897 145 N CB 0.786 39.289 38.487 0.027 0.000 1.137 145 N HN 0.495 nan 8.380 nan 0.000 0.449 146 S N 0.103 115.816 115.700 0.021 0.000 2.399 146 S HA -0.143 4.328 4.470 0.001 0.000 0.231 146 S C 1.279 175.887 174.600 0.014 0.000 1.022 146 S CA 1.055 59.266 58.200 0.017 0.000 0.983 146 S CB -0.391 62.818 63.200 0.014 0.000 0.803 146 S HN 0.711 nan 8.310 nan 0.000 0.480 147 N N 0.157 118.864 118.700 0.012 0.000 2.398 147 N HA 0.152 4.893 4.740 0.001 0.000 0.188 147 N C 1.051 176.565 175.510 0.007 0.000 1.122 147 N CA 0.581 53.636 53.050 0.008 0.000 0.866 147 N CB 0.227 38.717 38.487 0.006 0.000 0.970 147 N HN 0.411 nan 8.380 nan 0.000 0.462 148 G N 0.915 109.722 108.800 0.010 0.000 2.157 148 G HA2 -0.303 3.658 3.960 0.001 0.000 0.239 148 G HA3 -0.303 3.658 3.960 0.001 0.000 0.239 148 G C 0.220 175.123 174.900 0.004 0.000 0.982 148 G CA 0.483 45.588 45.100 0.009 0.000 0.650 148 G HN 0.658 nan 8.290 nan 0.000 0.527 149 T N -0.762 113.795 114.554 0.004 0.000 2.874 149 T HA 0.691 5.042 4.350 0.001 0.000 0.281 149 T C 0.633 175.336 174.700 0.004 0.000 0.994 149 T CA -0.916 61.181 62.100 -0.005 0.000 1.015 149 T CB 1.684 70.547 68.868 -0.007 0.000 1.028 149 T HN 0.340 nan 8.240 nan 0.000 0.523 150 I N 3.221 123.783 120.570 -0.013 0.000 2.436 150 I HA 0.107 4.278 4.170 0.001 0.000 0.289 150 I C 1.085 177.223 176.117 0.036 0.000 1.083 150 I CA -0.434 60.869 61.300 0.005 0.000 1.372 150 I CB -0.378 37.584 38.000 -0.063 0.000 1.408 150 I HN 0.794 nan 8.210 nan 0.000 0.516 151 N N 6.138 124.885 118.700 0.078 0.000 2.411 151 N HA -0.071 4.669 4.740 0.001 0.000 0.261 151 N C 0.884 176.484 175.510 0.149 0.000 1.248 151 N CA 0.441 53.550 53.050 0.097 0.000 0.885 151 N CB 0.811 39.359 38.487 0.102 0.000 1.062 151 N HN 0.464 nan 8.380 nan 0.000 0.471 152 K N 1.774 122.255 120.400 0.135 0.000 2.217 152 K HA -0.031 4.290 4.320 0.001 0.000 0.202 152 K C 1.612 178.345 176.600 0.220 0.000 1.051 152 K CA 1.137 57.547 56.287 0.205 0.000 0.952 152 K CB 0.202 32.790 32.500 0.146 0.000 0.736 152 K HN 0.532 nan 8.250 nan 0.000 0.453 153 T N 0.451 115.092 114.554 0.145 0.000 2.737 153 T HA -0.104 4.246 4.350 0.001 0.000 0.265 153 T C 1.862 176.644 174.700 0.137 0.000 1.038 153 T CA 1.311 63.475 62.100 0.108 0.000 1.144 153 T CB -0.181 68.725 68.868 0.062 0.000 0.866 153 T HN 0.298 nan 8.240 nan 0.000 0.434 154 A N 1.060 123.990 122.820 0.184 0.000 1.933 154 A HA -0.033 4.287 4.320 0.001 0.000 0.218 154 A C 1.971 179.818 177.584 0.437 0.000 1.175 154 A CA 1.237 53.450 52.037 0.295 0.000 0.628 154 A CB -0.919 18.272 19.000 0.318 0.000 0.814 154 A HN 0.498 nan 8.150 nan 0.000 0.444 155 F N 1.034 121.096 119.950 0.186 0.000 2.216 155 F HA -0.121 4.406 4.527 0.001 0.000 0.300 155 F C 2.058 177.935 175.800 0.128 0.000 1.085 155 F CA 1.888 59.967 58.000 0.132 0.000 1.326 155 F CB -0.083 38.962 39.000 0.076 0.000 1.027 155 F HN 0.222 nan 8.300 nan 0.000 0.497 156 E N 0.397 120.566 120.200 -0.051 0.000 2.107 156 E HA -0.185 4.165 4.350 0.001 0.000 0.191 156 E C 2.165 178.721 176.600 -0.074 0.000 0.982 156 E CA 0.937 57.240 56.400 -0.163 0.000 0.809 156 E CB -0.364 29.312 29.700 -0.039 0.000 0.756 156 E HN 0.382 nan 8.360 nan 0.000 0.459 157 K N 0.580 121.021 120.400 0.068 0.000 2.211 157 K HA -0.007 4.313 4.320 0.001 0.000 0.203 157 K C 1.889 178.639 176.600 0.249 0.000 1.050 157 K CA 0.949 57.308 56.287 0.121 0.000 0.945 157 K CB 0.017 32.569 32.500 0.087 0.000 0.732 157 K HN 0.061 nan 8.250 nan 0.000 0.451 158 A N 0.618 123.613 122.820 0.293 0.000 1.929 158 A HA -0.122 4.198 4.320 0.001 0.000 0.216 158 A C 1.962 179.583 177.584 0.061 0.000 1.176 158 A CA 1.466 53.592 52.037 0.147 0.000 0.628 158 A CB -0.308 18.655 19.000 -0.060 0.000 0.816 158 A HN 0.238 nan 8.150 nan 0.000 0.444 159 K N -0.239 120.074 120.400 -0.145 0.000 2.057 159 K HA 0.016 4.337 4.320 0.001 0.000 0.206 159 K C 2.102 178.636 176.600 -0.110 0.000 1.050 159 K CA 1.134 57.306 56.287 -0.192 0.000 0.935 159 K CB -0.293 31.937 32.500 -0.449 0.000 0.715 159 K HN 0.356 nan 8.250 nan 0.000 0.439 160 A N 1.137 123.891 122.820 -0.110 0.000 1.902 160 A HA -0.197 4.123 4.320 0.001 0.000 0.217 160 A C 2.011 179.515 177.584 -0.133 0.000 1.181 160 A CA 1.798 53.776 52.037 -0.097 0.000 0.623 160 A CB -0.439 18.513 19.000 -0.079 0.000 0.818 160 A HN 0.328 nan 8.150 nan 0.000 0.443 161 K N -2.421 117.865 120.400 -0.190 0.000 2.155 161 K HA -0.037 4.283 4.320 0.001 0.000 0.203 161 K C 0.853 177.094 176.600 -0.598 0.000 1.052 161 K CA 1.439 57.462 56.287 -0.441 0.000 0.948 161 K CB -0.095 32.033 32.500 -0.620 0.000 0.728 161 K HN 0.439 nan 8.250 nan 0.000 0.448 162 F N -0.411 119.486 119.950 -0.088 0.000 2.747 162 F HA 0.208 4.736 4.527 0.000 0.000 0.305 162 F C 0.173 175.896 175.800 -0.129 0.000 1.065 162 F CA -0.777 57.154 58.000 -0.115 0.000 1.230 162 F CB 0.037 38.968 39.000 -0.116 0.000 1.027 162 F HN -0.140 nan 8.300 nan 0.000 0.607 163 L N 1.909 123.161 121.223 0.048 0.000 2.490 163 L HA 0.100 4.440 4.340 0.001 0.000 0.274 163 L C 0.937 177.781 176.870 -0.043 0.000 1.201 163 L CA 0.140 54.975 54.840 -0.008 0.000 0.869 163 L CB -0.237 41.809 42.059 -0.021 0.000 1.123 163 L HN 0.380 nan 8.230 nan 0.000 0.484 164 N N 1.866 120.518 118.700 -0.080 0.000 2.725 164 N HA -0.239 4.501 4.740 0.001 0.000 0.249 164 N C -1.088 174.358 175.510 -0.106 0.000 1.103 164 N CA 1.317 54.346 53.050 -0.034 0.000 0.707 164 N CB -0.654 37.892 38.487 0.098 0.000 1.043 164 N HN 0.730 nan 8.380 nan 0.000 0.553 165 K N -0.209 119.979 120.400 -0.352 0.000 2.375 165 K HA 0.343 4.663 4.320 0.001 0.000 0.249 165 K C -0.913 175.517 176.600 -0.282 0.000 0.942 165 K CA -0.926 55.246 56.287 -0.191 0.000 0.806 165 K CB 1.155 33.609 32.500 -0.077 0.000 1.227 165 K HN -0.021 nan 8.250 nan 0.000 0.430 166 D N 1.459 121.832 120.400 -0.045 0.000 2.362 166 D HA 0.165 4.806 4.640 0.001 0.000 0.242 166 D C -0.416 175.775 176.300 -0.183 0.000 1.132 166 D CA 0.262 54.230 54.000 -0.054 0.000 0.907 166 D CB 0.799 41.608 40.800 0.016 0.000 1.195 166 D HN 0.279 nan 8.370 nan 0.000 0.429 167 R N 1.616 121.894 120.500 -0.370 0.000 2.533 167 R HA 0.443 4.783 4.340 0.001 0.000 0.288 167 R C -1.755 174.208 176.300 -0.562 0.000 1.039 167 R CA -0.831 54.980 56.100 -0.481 0.000 0.909 167 R CB 0.878 30.770 30.300 -0.681 0.000 1.195 167 R HN 0.294 nan 8.270 nan 0.000 0.438 168 L N 2.980 123.952 121.223 -0.419 0.000 2.289 168 L HA 0.507 4.847 4.340 0.001 0.000 0.285 168 L C -0.874 175.699 176.870 -0.495 0.000 1.049 168 L CA -0.052 54.499 54.840 -0.481 0.000 0.804 168 L CB 1.460 43.181 42.059 -0.564 0.000 1.195 168 L HN 0.684 nan 8.230 nan 0.000 0.428 169 E N 3.114 123.074 120.200 -0.400 0.000 2.165 169 E HA 0.238 4.588 4.350 0.001 0.000 0.266 169 E C -0.537 175.863 176.600 -0.334 0.000 0.889 169 E CA -0.150 56.105 56.400 -0.241 0.000 0.756 169 E CB 0.837 30.563 29.700 0.042 0.000 1.131 169 E HN 0.546 nan 8.360 nan 0.000 0.411 170 Y N 2.220 122.467 120.300 -0.089 0.000 2.337 170 Y HA 0.218 4.768 4.550 0.000 0.000 0.293 170 Y C 1.521 177.384 175.900 -0.061 0.000 1.123 170 Y CA 1.144 59.194 58.100 -0.084 0.000 1.201 170 Y CB -0.215 38.232 38.460 -0.022 0.000 1.011 170 Y HN 0.574 nan 8.280 nan 0.000 0.545 171 G N -1.496 107.381 108.800 0.128 0.000 2.616 171 G HA2 0.199 4.159 3.960 0.001 0.000 0.268 171 G HA3 0.199 4.159 3.960 0.001 0.000 0.268 171 G C -1.090 173.798 174.900 -0.020 0.000 1.213 171 G CA -0.538 44.622 45.100 0.100 0.000 0.926 171 G HN 0.072 nan 8.290 nan 0.000 0.523 172 Y N -1.104 119.300 120.300 0.174 0.000 2.426 172 Y HA 0.297 4.848 4.550 0.000 0.000 0.344 172 Y C 0.957 176.929 175.900 0.119 0.000 1.256 172 Y CA 0.269 58.428 58.100 0.097 0.000 1.451 172 Y CB 0.694 39.158 38.460 0.006 0.000 1.342 172 Y HN 0.122 nan 8.280 nan 0.000 0.600 173 I N 1.896 122.583 120.570 0.194 0.000 2.354 173 I HA 0.196 4.367 4.170 0.001 0.000 0.286 173 I C -0.565 175.645 176.117 0.156 0.000 1.007 173 I CA -0.431 60.937 61.300 0.114 0.000 1.167 173 I CB 0.939 38.886 38.000 -0.089 0.000 1.320 173 I HN 0.500 nan 8.210 nan 0.000 0.458 174 S N 4.468 120.303 115.700 0.224 0.000 2.499 174 S HA 0.450 4.920 4.470 0.001 0.000 0.275 174 S C 0.343 175.056 174.600 0.190 0.000 1.257 174 S CA -0.526 57.815 58.200 0.234 0.000 1.050 174 S CB 0.933 64.296 63.200 0.272 0.000 0.937 174 S HN 0.791 nan 8.310 nan 0.000 0.490 175 T N -0.393 114.288 114.554 0.211 0.000 2.804 175 T HA 0.772 5.122 4.350 0.001 0.000 0.290 175 T C -0.499 174.387 174.700 0.310 0.000 1.099 175 T CA -0.840 61.410 62.100 0.250 0.000 1.011 175 T CB 1.803 70.814 68.868 0.239 0.000 1.291 175 T HN 0.426 nan 8.240 nan 0.000 0.523 176 S N -0.823 115.115 115.700 0.396 0.000 2.570 176 S HA 0.519 4.990 4.470 0.001 0.000 0.286 176 S C 0.826 175.689 174.600 0.439 0.000 1.099 176 S CA -0.993 57.443 58.200 0.392 0.000 0.913 176 S CB 1.106 64.563 63.200 0.429 0.000 1.085 176 S HN 0.719 nan 8.310 nan 0.000 0.480 177 L N 2.302 123.743 121.223 0.364 0.000 2.275 177 L HA 0.097 4.437 4.340 0.001 0.000 0.215 177 L C 0.642 177.754 176.870 0.404 0.000 1.119 177 L CA 0.963 56.020 54.840 0.362 0.000 0.790 177 L CB -0.283 41.856 42.059 0.134 0.000 0.919 177 L HN 0.525 nan 8.230 nan 0.000 0.443 178 M N -1.839 117.893 119.600 0.220 0.000 2.691 178 M HA 0.228 4.708 4.480 0.001 0.000 0.293 178 M C -0.501 175.581 176.300 -0.364 0.000 1.259 178 M CA -0.721 54.499 55.300 -0.133 0.000 0.827 178 M CB 1.560 34.102 32.600 -0.096 0.000 1.753 178 M HN -0.285 nan 8.290 nan 0.000 0.465 179 N N 1.963 120.197 118.700 -0.776 0.000 2.895 179 N HA 0.266 5.006 4.740 0.001 0.000 0.277 179 N C -0.982 174.408 175.510 -0.201 0.000 1.185 179 N CA -0.289 52.532 53.050 -0.382 0.000 1.106 179 N CB -0.336 37.868 38.487 -0.472 0.000 1.422 179 N HN 0.517 nan 8.380 nan 0.000 0.521 180 V N 0.347 120.086 119.914 -0.292 0.000 3.133 180 V HA 0.226 4.346 4.120 0.001 0.000 0.305 180 V C 1.489 177.302 176.094 -0.469 0.000 1.084 180 V CA -0.002 62.065 62.300 -0.390 0.000 1.089 180 V CB 0.824 32.401 31.823 -0.411 0.000 1.073 180 V HN 0.501 nan 8.190 nan 0.000 0.477 181 S N -0.351 115.163 115.700 -0.310 0.000 2.515 181 S HA -0.118 4.352 4.470 0.001 0.000 0.231 181 S C 1.498 175.953 174.600 -0.241 0.000 0.987 181 S CA 0.978 59.049 58.200 -0.214 0.000 0.936 181 S CB -0.592 62.526 63.200 -0.136 0.000 0.766 181 S HN 0.835 nan 8.310 nan 0.000 0.528 182 Q N 0.556 120.125 119.800 -0.385 0.000 2.234 182 Q HA -0.074 4.267 4.340 0.001 0.000 0.206 182 Q C 0.480 176.367 176.000 -0.188 0.000 0.980 182 Q CA 1.302 56.919 55.803 -0.310 0.000 0.869 182 Q CB -0.339 28.171 28.738 -0.380 0.000 0.912 182 Q HN 1.015 nan 8.270 nan 0.000 0.436 183 F N -3.974 115.953 119.950 -0.038 0.000 2.881 183 F HA 0.642 5.169 4.527 0.000 0.000 0.343 183 F C 1.054 176.827 175.800 -0.045 0.000 1.233 183 F CA -0.543 57.433 58.000 -0.041 0.000 1.262 183 F CB 0.010 38.987 39.000 -0.039 0.000 0.980 183 F HN -0.204 nan 8.300 nan 0.000 0.506 184 A N 0.933 123.804 122.820 0.085 0.000 1.968 184 A HA 0.157 4.477 4.320 0.001 0.000 0.217 184 A C 2.293 179.902 177.584 0.041 0.000 1.169 184 A CA 1.327 53.394 52.037 0.049 0.000 0.638 184 A CB -1.108 17.888 19.000 -0.006 0.000 0.812 184 A HN 0.607 nan 8.150 nan 0.000 0.446 185 G N -0.614 108.210 108.800 0.040 0.000 2.679 185 G HA2 0.035 3.995 3.960 0.001 0.000 0.212 185 G HA3 0.035 3.995 3.960 0.001 0.000 0.212 185 G C 0.842 175.762 174.900 0.033 0.000 1.137 185 G CA -0.273 44.844 45.100 0.028 0.000 0.787 185 G HN 0.477 nan 8.290 nan 0.000 0.534 186 R N 0.368 120.898 120.500 0.051 0.000 2.349 186 R HA 0.230 4.571 4.340 0.001 0.000 0.299 186 R C -1.569 174.726 176.300 -0.007 0.000 1.027 186 R CA -1.672 54.441 56.100 0.022 0.000 0.958 186 R CB 1.554 31.864 30.300 0.018 0.000 1.047 186 R HN 0.005 nan 8.270 nan 0.000 0.468 187 P HA -0.005 nan 4.420 nan 0.000 0.236 187 P C -0.027 177.241 177.300 -0.054 0.000 1.177 187 P CA 1.022 64.108 63.100 -0.024 0.000 0.773 187 P CB 0.521 32.221 31.700 -0.000 0.000 0.878 188 I N 0.905 121.420 120.570 -0.092 0.000 2.447 188 I HA 0.312 4.482 4.170 0.001 0.000 0.287 188 I C -0.195 175.788 176.117 -0.223 0.000 1.023 188 I CA -1.002 60.211 61.300 -0.146 0.000 1.083 188 I CB 2.219 40.118 38.000 -0.167 0.000 1.245 188 I HN -0.288 nan 8.210 nan 0.000 0.434 189 I N 5.030 125.481 120.570 -0.198 0.000 2.362 189 I HA 0.352 4.523 4.170 0.001 0.000 0.289 189 I C 0.004 175.954 176.117 -0.279 0.000 0.994 189 I CA -0.271 60.894 61.300 -0.225 0.000 1.158 189 I CB 1.689 39.636 38.000 -0.088 0.000 1.315 189 I HN 0.490 nan 8.210 nan 0.000 0.451 190 T N 6.695 120.995 114.554 -0.425 0.000 2.824 190 T HA 0.416 4.766 4.350 0.001 0.000 0.280 190 T C 0.044 174.341 174.700 -0.673 0.000 0.995 190 T CA -0.810 60.920 62.100 -0.617 0.000 1.009 190 T CB 1.474 69.785 68.868 -0.928 0.000 0.955 190 T HN 0.345 nan 8.240 nan 0.000 0.452 191 K N 2.996 122.992 120.400 -0.673 0.000 2.367 191 K HA 0.397 4.718 4.320 0.001 0.000 0.263 191 K C -1.040 175.148 176.600 -0.688 0.000 1.000 191 K CA -0.407 55.439 56.287 -0.735 0.000 0.891 191 K CB 1.135 33.310 32.500 -0.542 0.000 1.117 191 K HN 0.490 nan 8.250 nan 0.000 0.443 192 F N 2.446 122.137 119.950 -0.432 0.000 2.408 192 F HA 0.239 4.766 4.527 0.001 0.000 0.344 192 F C 0.810 176.417 175.800 -0.322 0.000 1.112 192 F CA -0.797 57.003 58.000 -0.333 0.000 1.096 192 F CB 1.136 39.965 39.000 -0.285 0.000 1.129 192 F HN 0.097 nan 8.300 nan 0.000 0.486 193 K N 4.057 124.359 120.400 -0.163 0.000 2.263 193 K HA 0.406 4.726 4.320 0.001 0.000 0.282 193 K C -1.006 175.552 176.600 -0.071 0.000 1.089 193 K CA -0.436 55.584 56.287 -0.444 0.000 0.907 193 K CB 1.450 33.313 32.500 -1.061 0.000 1.148 193 K HN 0.323 nan 8.250 nan 0.000 0.470 194 V N 2.847 122.864 119.914 0.172 0.000 2.347 194 V HA 0.267 4.388 4.120 0.001 0.000 0.280 194 V C 0.445 176.741 176.094 0.338 0.000 1.021 194 V CA -0.906 61.525 62.300 0.220 0.000 0.847 194 V CB 1.180 33.096 31.823 0.154 0.000 0.990 194 V HN 0.839 nan 8.190 nan 0.000 0.444 195 A N 4.713 127.696 122.820 0.272 0.000 2.366 195 A HA 0.359 4.679 4.320 0.001 0.000 0.249 195 A C 0.475 178.123 177.584 0.106 0.000 1.084 195 A CA -0.254 51.888 52.037 0.175 0.000 0.794 195 A CB 0.194 19.274 19.000 0.133 0.000 1.034 195 A HN 0.863 nan 8.150 nan 0.000 0.491 196 K N 0.278 120.704 120.400 0.043 0.000 2.489 196 K HA 0.280 4.600 4.320 0.001 0.000 0.278 196 K C 1.120 177.762 176.600 0.071 0.000 1.000 196 K CA 1.073 57.397 56.287 0.060 0.000 1.012 196 K CB -0.154 32.359 32.500 0.022 0.000 0.903 196 K HN 1.686 nan 8.250 nan 0.000 0.485 197 G N 2.154 111.009 108.800 0.091 0.000 2.199 197 G HA2 -0.257 3.704 3.960 0.001 0.000 0.254 197 G HA3 -0.257 3.704 3.960 0.001 0.000 0.254 197 G C -0.070 174.878 174.900 0.080 0.000 0.982 197 G CA 0.321 45.469 45.100 0.080 0.000 0.632 197 G HN 0.648 nan 8.290 nan 0.000 0.529 198 S N 0.873 116.626 115.700 0.089 0.000 2.585 198 S HA 0.412 4.882 4.470 0.001 0.000 0.273 198 S C 0.582 175.236 174.600 0.089 0.000 1.339 198 S CA -0.230 58.014 58.200 0.073 0.000 1.028 198 S CB 0.965 64.208 63.200 0.072 0.000 0.906 198 S HN 0.442 nan 8.310 nan 0.000 0.528 199 K N 1.790 122.218 120.400 0.046 0.000 2.412 199 K HA 0.407 4.728 4.320 0.001 0.000 0.284 199 K C -0.319 176.354 176.600 0.122 0.000 1.046 199 K CA 0.079 56.415 56.287 0.082 0.000 0.999 199 K CB 0.258 32.700 32.500 -0.097 0.000 0.941 199 K HN 0.643 nan 8.250 nan 0.000 0.474 200 A N 2.157 125.156 122.820 0.297 0.000 2.547 200 A HA 0.562 4.882 4.320 0.001 0.000 0.300 200 A C -0.802 176.960 177.584 0.296 0.000 1.061 200 A CA -0.607 51.628 52.037 0.330 0.000 0.808 200 A CB 1.499 20.657 19.000 0.262 0.000 1.304 200 A HN 0.693 nan 8.150 nan 0.000 0.393 201 G N 0.292 109.253 108.800 0.269 0.000 2.617 201 G HA2 0.526 4.486 3.960 0.001 0.000 0.306 201 G HA3 0.526 4.486 3.960 0.001 0.000 0.306 201 G C -1.275 173.824 174.900 0.332 0.000 1.360 201 G CA -0.526 44.630 45.100 0.092 0.000 0.983 201 G HN 0.935 nan 8.290 nan 0.000 0.496 202 Y N 4.140 124.703 120.300 0.440 0.000 2.613 202 Y HA 0.286 4.836 4.550 0.000 0.000 0.354 202 Y C 1.549 177.640 175.900 0.318 0.000 1.063 202 Y CA -0.862 57.450 58.100 0.354 0.000 1.384 202 Y CB 0.448 39.085 38.460 0.295 0.000 1.199 202 Y HN 0.514 nan 8.280 nan 0.000 0.517 203 I N -0.056 120.474 120.570 -0.068 0.000 3.883 203 I HA 0.145 4.315 4.170 0.001 0.000 0.326 203 I C 1.379 177.296 176.117 -0.334 0.000 1.283 203 I CA 0.288 61.520 61.300 -0.114 0.000 1.161 203 I CB 0.096 38.066 38.000 -0.051 0.000 1.012 203 I HN 0.380 nan 8.210 nan 0.000 0.421 204 D N 2.861 122.876 120.400 -0.641 0.000 2.133 204 D HA -0.133 4.507 4.640 0.001 0.000 0.195 204 D C -0.422 175.644 176.300 -0.391 0.000 0.997 204 D CA 1.902 55.573 54.000 -0.547 0.000 0.840 204 D CB -0.664 39.650 40.800 -0.810 0.000 0.947 204 D HN 0.287 nan 8.370 nan 0.000 0.452 205 P HA -0.094 nan 4.420 nan 0.000 0.217 205 P C 1.154 178.251 177.300 -0.338 0.000 1.148 205 P CA 1.124 63.978 63.100 -0.410 0.000 0.828 205 P CB -0.231 31.044 31.700 -0.708 0.000 0.783 206 I N -6.187 114.175 120.570 -0.345 0.000 4.025 206 I HA 0.269 4.439 4.170 0.001 0.000 0.336 206 I C 0.607 176.657 176.117 -0.112 0.000 1.390 206 I CA -0.373 60.820 61.300 -0.179 0.000 1.099 206 I CB 0.042 37.979 38.000 -0.106 0.000 1.049 206 I HN -0.252 nan 8.210 nan 0.000 0.394 207 S N 1.675 117.306 115.700 -0.115 0.000 2.568 207 S HA 0.402 4.873 4.470 0.001 0.000 0.282 207 S C 1.481 176.028 174.600 -0.089 0.000 1.338 207 S CA 0.365 58.538 58.200 -0.045 0.000 1.045 207 S CB 1.302 64.501 63.200 -0.002 0.000 0.873 207 S HN 0.503 nan 8.310 nan 0.000 0.516 208 A N 4.209 126.955 122.820 -0.124 0.000 2.168 208 A HA 0.256 4.577 4.320 0.001 0.000 0.215 208 A C 0.174 177.378 177.584 -0.633 0.000 1.152 208 A CA 0.618 52.427 52.037 -0.379 0.000 0.716 208 A CB -0.347 18.353 19.000 -0.500 0.000 0.794 208 A HN 0.671 nan 8.150 nan 0.000 0.465 209 F N -1.424 118.498 119.950 -0.046 0.000 2.522 209 F HA 0.668 5.195 4.527 0.001 0.000 0.324 209 F C 0.423 176.192 175.800 -0.052 0.000 1.077 209 F CA -0.780 57.194 58.000 -0.043 0.000 0.944 209 F CB 1.764 40.742 39.000 -0.037 0.000 1.175 209 F HN 0.046 nan 8.300 nan 0.000 0.468 210 A N 0.607 123.505 122.820 0.131 0.000 2.311 210 A HA 0.669 4.989 4.320 0.001 0.000 0.334 210 A C 0.729 178.332 177.584 0.031 0.000 1.139 210 A CA -0.071 51.991 52.037 0.043 0.000 0.830 210 A CB 0.717 19.725 19.000 0.012 0.000 1.234 210 A HN 1.585 nan 8.150 nan 0.000 0.483 211 G N -0.894 107.907 108.800 0.001 0.000 2.176 211 G HA2 0.041 4.001 3.960 0.001 0.000 0.253 211 G HA3 0.041 4.001 3.960 0.001 0.000 0.253 211 G C 0.855 175.729 174.900 -0.043 0.000 0.979 211 G CA 0.884 45.970 45.100 -0.023 0.000 0.641 211 G HN 1.978 nan 8.290 nan 0.000 0.530 212 A N 0.001 122.809 122.820 -0.021 0.000 2.308 212 A HA 0.673 4.993 4.320 0.001 0.000 0.217 212 A C 1.637 179.241 177.584 0.034 0.000 1.216 212 A CA 0.950 52.975 52.037 -0.021 0.000 0.864 212 A CB -0.167 18.844 19.000 0.018 0.000 0.902 212 A HN 1.319 nan 8.150 nan 0.000 0.499 213 L N 0.151 121.404 121.223 0.051 0.000 3.954 213 L HA -0.225 4.115 4.340 0.001 0.000 0.462 213 L C 0.277 177.252 176.870 0.175 0.000 1.195 213 L CA 0.505 55.446 54.840 0.168 0.000 0.739 213 L CB -1.614 40.556 42.059 0.185 0.000 1.599 213 L HN 0.657 nan 8.230 nan 0.000 0.838 214 E N 1.419 121.598 120.200 -0.035 0.000 2.257 214 E HA 0.277 4.627 4.350 0.001 0.000 0.278 214 E C 0.087 176.707 176.600 0.034 0.000 1.049 214 E CA -0.338 56.077 56.400 0.024 0.000 0.876 214 E CB 0.580 30.278 29.700 -0.003 0.000 1.035 214 E HN 0.174 nan 8.360 nan 0.000 0.419 215 M N 5.241 124.971 119.600 0.218 0.000 2.227 215 M HA 0.279 4.759 4.480 0.001 0.000 0.335 215 M C -0.884 175.551 176.300 0.225 0.000 1.053 215 M CA -1.020 54.448 55.300 0.280 0.000 0.973 215 M CB 1.243 34.069 32.600 0.376 0.000 1.623 215 M HN 0.532 nan 8.290 nan 0.000 0.434 216 L N 4.722 126.071 121.223 0.210 0.000 2.307 216 L HA 0.630 4.970 4.340 0.001 0.000 0.282 216 L C -1.206 175.876 176.870 0.354 0.000 1.051 216 L CA -0.156 54.818 54.840 0.223 0.000 0.804 216 L CB 1.014 43.138 42.059 0.108 0.000 1.197 216 L HN 0.632 nan 8.230 nan 0.000 0.431 217 L N 5.909 127.265 121.223 0.221 0.000 2.330 217 L HA 0.655 4.995 4.340 0.001 0.000 0.271 217 L C -2.136 174.637 176.870 -0.163 0.000 1.013 217 L CA -2.007 52.829 54.840 -0.006 0.000 0.816 217 L CB 1.880 43.863 42.059 -0.127 0.000 1.287 217 L HN 0.507 nan 8.230 nan 0.000 0.435 218 P HA 0.119 nan 4.420 nan 0.000 0.274 218 P C -1.082 176.055 177.300 -0.271 0.000 1.237 218 P CA -0.555 62.142 63.100 -0.672 0.000 0.793 218 P CB 0.548 31.698 31.700 -0.916 0.000 0.977 219 R N 0.943 121.231 120.500 -0.353 0.000 2.801 219 R HA 0.096 4.436 4.340 0.001 0.000 0.273 219 R C 0.468 176.690 176.300 -0.129 0.000 1.080 219 R CA -0.237 55.620 56.100 -0.404 0.000 1.197 219 R CB -0.416 29.408 30.300 -0.793 0.000 1.109 219 R HN 0.596 nan 8.270 nan 0.000 0.535 220 H N -0.991 117.971 119.070 -0.180 0.000 2.791 220 H HA -0.129 4.428 4.556 0.001 0.000 0.302 220 H C -1.082 174.159 175.328 -0.146 0.000 1.198 220 H CA 0.912 56.876 56.048 -0.140 0.000 1.145 220 H CB -0.844 28.870 29.762 -0.079 0.000 1.385 220 H HN 0.657 nan 8.280 nan 0.000 0.409 221 S N 0.345 115.975 115.700 -0.117 0.000 2.585 221 S HA 0.378 4.848 4.470 0.001 0.000 0.277 221 S C 0.447 174.991 174.600 -0.094 0.000 1.241 221 S CA -0.361 57.789 58.200 -0.084 0.000 1.041 221 S CB 1.923 65.066 63.200 -0.094 0.000 0.987 221 S HN 0.327 nan 8.310 nan 0.000 0.512 222 T N 3.441 117.960 114.554 -0.059 0.000 2.824 222 T HA 0.584 4.935 4.350 0.001 0.000 0.280 222 T C -0.977 173.751 174.700 0.046 0.000 0.995 222 T CA -0.410 61.633 62.100 -0.094 0.000 1.009 222 T CB 0.382 69.201 68.868 -0.082 0.000 0.955 222 T HN 0.563 nan 8.240 nan 0.000 0.452 223 Y N -0.275 120.018 120.300 -0.011 0.000 2.576 223 Y HA 0.644 5.194 4.550 0.000 0.000 0.346 223 Y C -0.529 175.432 175.900 0.101 0.000 1.018 223 Y CA -1.446 56.689 58.100 0.059 0.000 1.050 223 Y CB 1.224 39.752 38.460 0.113 0.000 1.280 223 Y HN 0.619 nan 8.280 nan 0.000 0.474 224 H N 3.601 122.781 119.070 0.184 0.000 2.551 224 H HA 0.441 4.998 4.556 0.001 0.000 0.321 224 H C -1.037 174.381 175.328 0.150 0.000 1.028 224 H CA -0.741 55.364 56.048 0.094 0.000 1.215 224 H CB 1.165 30.958 29.762 0.052 0.000 1.414 224 H HN 0.854 nan 8.280 nan 0.000 0.480 225 I N 5.961 126.395 120.570 -0.227 0.000 2.483 225 I HA -0.102 4.068 4.170 0.001 0.000 0.291 225 I C 0.818 176.867 176.117 -0.113 0.000 1.112 225 I CA 0.059 61.309 61.300 -0.085 0.000 1.350 225 I CB 0.527 38.500 38.000 -0.044 0.000 1.419 225 I HN 0.621 nan 8.210 nan 0.000 0.523 226 D N 4.574 124.991 120.400 0.030 0.000 2.213 226 D HA 0.042 4.682 4.640 0.001 0.000 0.205 226 D C 0.151 176.473 176.300 0.036 0.000 0.961 226 D CA 1.156 55.204 54.000 0.080 0.000 0.853 226 D CB 0.436 41.283 40.800 0.078 0.000 0.967 226 D HN 0.515 nan 8.370 nan 0.000 0.496 227 D N -0.137 120.269 120.400 0.009 0.000 2.837 227 D HA 0.336 4.977 4.640 0.001 0.000 0.220 227 D C -0.544 175.771 176.300 0.026 0.000 1.236 227 D CA -0.305 53.706 54.000 0.018 0.000 0.838 227 D CB 2.485 43.291 40.800 0.010 0.000 1.647 227 D HN -0.150 nan 8.370 nan 0.000 0.486 228 M N 2.148 121.792 119.600 0.073 0.000 2.165 228 M HA 0.345 4.825 4.480 0.001 0.000 0.283 228 M C -0.582 175.894 176.300 0.292 0.000 0.978 228 M CA -0.634 54.758 55.300 0.154 0.000 0.948 228 M CB 2.798 35.492 32.600 0.157 0.000 1.599 228 M HN 0.267 nan 8.290 nan 0.000 0.450 229 R N 2.567 123.195 120.500 0.214 0.000 2.867 229 R HA 0.860 5.200 4.340 0.001 0.000 0.268 229 R C -1.573 174.641 176.300 -0.143 0.000 1.014 229 R CA -1.004 55.187 56.100 0.150 0.000 0.946 229 R CB 1.602 31.942 30.300 0.067 0.000 1.208 229 R HN 0.593 nan 8.270 nan 0.000 0.477 230 L N 1.732 122.732 121.223 -0.372 0.000 2.436 230 L HA 0.242 4.582 4.340 0.001 0.000 0.265 230 L C 0.735 177.492 176.870 -0.189 0.000 1.168 230 L CA -0.523 54.068 54.840 -0.415 0.000 0.815 230 L CB 1.391 43.172 42.059 -0.464 0.000 1.109 230 L HN 0.908 nan 8.230 nan 0.000 0.462 231 S N 0.407 116.015 115.700 -0.153 0.000 2.624 231 S HA 0.125 4.595 4.470 0.001 0.000 0.263 231 S C 1.106 175.662 174.600 -0.073 0.000 1.287 231 S CA -0.523 57.624 58.200 -0.088 0.000 0.990 231 S CB 1.418 64.575 63.200 -0.071 0.000 0.950 231 S HN 0.594 nan 8.310 nan 0.000 0.561 232 S N 1.480 117.152 115.700 -0.047 0.000 2.374 232 S HA -0.163 4.308 4.470 0.001 0.000 0.227 232 S C 1.441 176.019 174.600 -0.037 0.000 1.037 232 S CA 1.781 59.959 58.200 -0.036 0.000 1.024 232 S CB -0.703 62.482 63.200 -0.024 0.000 0.861 232 S HN 0.970 nan 8.310 nan 0.000 0.456 233 D N -0.216 120.161 120.400 -0.038 0.000 2.340 233 D HA 0.196 4.837 4.640 0.001 0.000 0.220 233 D C 1.198 177.472 176.300 -0.043 0.000 1.039 233 D CA 0.775 54.755 54.000 -0.034 0.000 0.866 233 D CB -0.714 40.069 40.800 -0.027 0.000 0.913 233 D HN 0.406 nan 8.370 nan 0.000 0.523 234 G N 0.820 109.582 108.800 -0.064 0.000 2.155 234 G HA2 -0.376 3.584 3.960 0.001 0.000 0.257 234 G HA3 -0.376 3.584 3.960 0.001 0.000 0.257 234 G C 0.961 175.815 174.900 -0.076 0.000 0.983 234 G CA 0.553 45.603 45.100 -0.083 0.000 0.676 234 G HN 0.469 nan 8.290 nan 0.000 0.528 235 K N -0.640 119.723 120.400 -0.062 0.000 2.361 235 K HA 0.173 4.494 4.320 0.001 0.000 0.194 235 K C 1.023 177.593 176.600 -0.051 0.000 1.032 235 K CA 0.473 56.733 56.287 -0.044 0.000 1.048 235 K CB 0.333 32.816 32.500 -0.028 0.000 0.842 235 K HN 0.565 nan 8.250 nan 0.000 0.526 236 Q N 0.275 120.029 119.800 -0.077 0.000 2.421 236 Q HA 0.433 4.773 4.340 0.001 0.000 0.280 236 Q C -1.045 174.876 176.000 -0.131 0.000 1.085 236 Q CA -0.707 55.047 55.803 -0.081 0.000 0.807 236 Q CB 2.729 31.430 28.738 -0.062 0.000 1.405 236 Q HN 0.017 nan 8.270 nan 0.000 0.419 237 I N 2.254 122.756 120.570 -0.113 0.000 2.315 237 I HA 0.243 4.414 4.170 0.001 0.000 0.291 237 I C -0.498 175.570 176.117 -0.082 0.000 1.006 237 I CA -0.711 60.522 61.300 -0.112 0.000 1.265 237 I CB 0.834 38.830 38.000 -0.007 0.000 1.387 237 I HN 0.340 nan 8.210 nan 0.000 0.475 238 I N 7.649 128.176 120.570 -0.071 0.000 2.325 238 I HA 0.355 4.525 4.170 0.001 0.000 0.291 238 I C 0.121 176.202 176.117 -0.060 0.000 1.019 238 I CA -0.308 60.952 61.300 -0.067 0.000 1.302 238 I CB 0.551 38.523 38.000 -0.046 0.000 1.401 238 I HN 0.393 nan 8.210 nan 0.000 0.485 239 I N 5.795 126.289 120.570 -0.125 0.000 2.378 239 I HA 0.284 4.454 4.170 0.001 0.000 0.291 239 I C 0.065 176.049 176.117 -0.221 0.000 0.992 239 I CA -0.347 60.869 61.300 -0.141 0.000 1.154 239 I CB 1.873 39.771 38.000 -0.171 0.000 1.315 239 I HN 0.472 nan 8.210 nan 0.000 0.448 240 T N 5.453 119.912 114.554 -0.159 0.000 2.771 240 T HA 0.718 5.069 4.350 0.001 0.000 0.281 240 T C -0.183 174.431 174.700 -0.143 0.000 0.982 240 T CA -0.545 61.442 62.100 -0.188 0.000 0.978 240 T CB 1.625 70.420 68.868 -0.122 0.000 0.930 240 T HN 0.712 nan 8.240 nan 0.000 0.447 241 A N 2.495 125.211 122.820 -0.175 0.000 2.475 241 A HA 0.781 5.102 4.320 0.001 0.000 0.301 241 A C -0.232 177.382 177.584 0.051 0.000 1.059 241 A CA -0.882 51.158 52.037 0.005 0.000 0.710 241 A CB 1.461 20.501 19.000 0.066 0.000 1.288 241 A HN 0.636 nan 8.150 nan 0.000 0.408 242 T N 2.351 116.988 114.554 0.138 0.000 2.758 242 T HA 0.439 4.789 4.350 0.001 0.000 0.285 242 T C -0.080 174.728 174.700 0.179 0.000 0.981 242 T CA -0.154 62.004 62.100 0.096 0.000 0.965 242 T CB 0.625 69.541 68.868 0.081 0.000 0.927 242 T HN 0.616 nan 8.240 nan 0.000 0.448 243 M N 5.644 125.320 119.600 0.126 0.000 2.200 243 M HA 0.371 4.852 4.480 0.001 0.000 0.355 243 M C -0.369 175.979 176.300 0.079 0.000 1.283 243 M CA -0.180 55.172 55.300 0.087 0.000 1.124 243 M CB -0.016 32.569 32.600 -0.025 0.000 1.625 243 M HN 0.480 nan 8.290 nan 0.000 0.463 244 M N 2.529 122.174 119.600 0.075 0.000 2.623 244 M HA 0.619 5.099 4.480 0.001 0.000 0.251 244 M C 0.822 177.129 176.300 0.013 0.000 1.009 244 M CA -0.614 54.714 55.300 0.046 0.000 1.155 244 M CB -0.487 32.141 32.600 0.046 0.000 1.428 244 M HN 0.721 nan 8.290 nan 0.000 0.640 245 G N 0.000 108.804 108.800 0.006 0.000 5.446 245 G HA2 0.000 3.960 3.960 0.001 0.000 0.244 245 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 245 G CA 0.000 45.094 45.100 -0.010 0.000 0.502 245 G HN 0.000 nan 8.290 nan 0.000 0.925