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 2foh_1_A DATA FIRST_RESID 16 DATA SEQUENCE VVGGTEAQRN SWPSQISLQY RSGSSWAHTc GGTLIRQNWV MTAAHcVDRE DATA SEQUENCE LTFRVVVGEH NLNQNNGTEQ YVGVQKIVVH PYWNTDDVAA GYDIALLRLA DATA SEQUENCE QSVTLNSYVQ LGVLPRAGTI LANNSPcYIT GWGLTRTNGQ LAQTLQQAYL DATA SEQUENCE PTVDYAIcSS SSYWGSTVKN SMVcAGGDGV RSGcQGDSGG PLHcLVNGQY DATA SEQUENCE AVHGVTSFVS RLGcNVTRKP TVFTRVSAYI SWINNVIASN 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 16 V HA 0.000 nan 4.120 nan 0.000 0.244 16 V C 0.000 176.118 176.094 0.040 0.000 1.182 16 V CA 0.000 62.321 62.300 0.035 0.000 1.235 16 V CB 0.000 31.829 31.823 0.010 0.000 1.184 17 V N 3.188 123.128 119.914 0.044 0.000 2.509 17 V HA 0.715 4.835 4.120 -0.000 0.000 0.284 17 V C 1.337 177.457 176.094 0.043 0.000 1.047 17 V CA 0.890 63.215 62.300 0.043 0.000 0.952 17 V CB 1.254 33.102 31.823 0.042 0.000 0.988 17 V HN 1.639 nan 8.190 nan 0.000 0.469 18 G N 3.404 112.230 108.800 0.043 0.000 2.198 18 G HA2 -0.147 3.812 3.960 -0.000 0.000 0.260 18 G HA3 -0.147 3.812 3.960 -0.000 0.000 0.260 18 G C 0.450 175.385 174.900 0.058 0.000 1.025 18 G CA 0.187 45.315 45.100 0.048 0.000 0.769 18 G HN 1.325 nan 8.290 nan 0.000 0.507 19 G N -1.272 107.561 108.800 0.055 0.000 2.557 19 G HA2 0.916 4.876 3.960 -0.000 0.000 0.302 19 G HA3 0.916 4.876 3.960 -0.000 0.000 0.302 19 G C 0.144 175.084 174.900 0.067 0.000 1.311 19 G CA 0.508 45.648 45.100 0.067 0.000 1.030 19 G HN 1.335 nan 8.290 nan 0.000 0.509 20 T N -2.692 111.910 114.554 0.080 0.000 2.916 20 T HA 0.553 4.902 4.350 -0.000 0.000 0.292 20 T C -0.482 174.259 174.700 0.068 0.000 1.064 20 T CA -0.727 61.418 62.100 0.074 0.000 1.011 20 T CB 2.248 71.170 68.868 0.090 0.000 1.152 20 T HN 0.545 nan 8.240 nan 0.000 0.510 21 E N 0.602 120.841 120.200 0.064 0.000 2.366 21 E HA 0.451 4.801 4.350 -0.000 0.000 0.266 21 E C 0.160 176.825 176.600 0.109 0.000 1.015 21 E CA -0.628 55.815 56.400 0.072 0.000 0.906 21 E CB 0.459 30.209 29.700 0.085 0.000 0.979 21 E HN 0.847 nan 8.360 nan 0.000 0.443 22 A N 4.270 127.174 122.820 0.140 0.000 2.351 22 A HA 0.131 4.451 4.320 -0.000 0.000 0.257 22 A C 0.018 177.708 177.584 0.176 0.000 1.087 22 A CA -0.460 51.690 52.037 0.189 0.000 0.798 22 A CB 0.787 19.959 19.000 0.286 0.000 1.033 22 A HN 0.739 nan 8.150 nan 0.000 0.488 23 Q N -0.075 119.745 119.800 0.033 0.000 2.392 23 Q HA 0.138 4.478 4.340 -0.000 0.000 0.262 23 Q C 1.399 177.333 176.000 -0.110 0.000 1.003 23 Q CA 0.468 56.233 55.803 -0.062 0.000 0.888 23 Q CB 0.508 29.160 28.738 -0.144 0.000 1.260 23 Q HN 0.721 nan 8.270 nan 0.000 0.435 24 R N 1.822 122.174 120.500 -0.247 0.000 2.154 24 R HA -0.218 4.122 4.340 -0.000 0.000 0.248 24 R C -0.039 176.220 176.300 -0.068 0.000 1.155 24 R CA 2.020 57.901 56.100 -0.364 0.000 0.979 24 R CB -0.004 30.113 30.300 -0.305 0.000 0.869 24 R HN 0.806 nan 8.270 nan 0.000 0.452 25 N N -1.682 116.965 118.700 -0.088 0.000 2.351 25 N HA 0.104 4.843 4.740 -0.000 0.000 0.254 25 N C 0.084 175.444 175.510 -0.251 0.000 1.241 25 N CA -0.301 52.690 53.050 -0.099 0.000 0.883 25 N CB 1.047 39.434 38.487 -0.166 0.000 1.202 25 N HN -0.109 nan 8.380 nan 0.000 0.512 26 S N -0.556 114.913 115.700 -0.385 0.000 2.395 26 S HA 0.045 4.515 4.470 -0.000 0.000 0.225 26 S C -0.341 173.588 174.600 -1.118 0.000 1.027 26 S CA 0.576 58.258 58.200 -0.863 0.000 0.965 26 S CB -0.192 62.315 63.200 -1.155 0.000 0.812 26 S HN 0.617 nan 8.310 nan 0.000 0.482 27 W N 2.103 123.296 121.300 -0.179 0.000 2.148 27 W HA 0.386 5.046 4.660 -0.000 0.000 0.288 27 W C -2.180 174.318 176.519 -0.035 0.000 0.920 27 W CA -1.711 55.519 57.345 -0.193 0.000 1.904 27 W CB 0.322 29.617 29.460 -0.275 0.000 2.083 27 W HN 0.053 nan 8.180 nan 0.000 0.398 28 P HA -0.173 nan 4.420 nan 0.000 0.228 28 P C 1.310 178.707 177.300 0.160 0.000 1.151 28 P CA 1.544 64.718 63.100 0.122 0.000 0.770 28 P CB 0.256 31.980 31.700 0.039 0.000 0.786 29 S N -2.234 113.587 115.700 0.203 0.000 2.535 29 S HA 0.042 4.512 4.470 -0.000 0.000 0.214 29 S C 1.035 175.764 174.600 0.215 0.000 0.980 29 S CA -0.387 57.931 58.200 0.196 0.000 0.907 29 S CB -0.599 62.725 63.200 0.206 0.000 0.790 29 S HN 0.050 nan 8.310 nan 0.000 0.510 30 Q N 1.925 121.879 119.800 0.257 0.000 2.311 30 Q HA 0.503 4.842 4.340 -0.000 0.000 0.272 30 Q C -0.422 175.751 176.000 0.288 0.000 1.012 30 Q CA -0.202 55.751 55.803 0.250 0.000 0.891 30 Q CB 0.393 29.256 28.738 0.208 0.000 1.201 30 Q HN 0.629 nan 8.270 nan 0.000 0.391 31 I N -0.380 120.367 120.570 0.295 0.000 3.002 31 I HA 0.690 4.860 4.170 -0.000 0.000 0.310 31 I C -0.838 175.506 176.117 0.378 0.000 1.087 31 I CA -0.806 60.661 61.300 0.278 0.000 1.017 31 I CB 2.430 40.517 38.000 0.146 0.000 1.226 31 I HN 0.441 nan 8.210 nan 0.000 0.443 32 S N 3.463 119.293 115.700 0.216 0.000 2.456 32 S HA 0.687 5.157 4.470 -0.000 0.000 0.316 32 S C -0.962 173.687 174.600 0.082 0.000 1.089 32 S CA -0.551 57.749 58.200 0.167 0.000 1.101 32 S CB 0.691 63.778 63.200 -0.188 0.000 0.995 32 S HN 0.739 nan 8.310 nan 0.000 0.468 33 L N 5.941 127.197 121.223 0.054 0.000 2.264 33 L HA 0.543 4.883 4.340 -0.000 0.000 0.289 33 L C -0.461 176.460 176.870 0.084 0.000 1.044 33 L CA 0.425 55.289 54.840 0.040 0.000 0.807 33 L CB 0.989 43.034 42.059 -0.024 0.000 1.192 33 L HN 0.757 nan 8.230 nan 0.000 0.425 34 Q N 4.353 124.278 119.800 0.210 0.000 2.399 34 Q HA 0.511 4.851 4.340 -0.000 0.000 0.276 34 Q C -1.636 174.703 176.000 0.564 0.000 1.098 34 Q CA -0.798 55.188 55.803 0.304 0.000 0.827 34 Q CB 2.460 31.320 28.738 0.203 0.000 1.386 34 Q HN 0.639 nan 8.270 nan 0.000 0.443 35 Y N -2.049 118.469 120.300 0.364 0.000 2.562 35 Y HA 0.632 5.182 4.550 -0.000 0.000 0.343 35 Y C -0.797 175.118 175.900 0.024 0.000 1.025 35 Y CA -1.512 56.686 58.100 0.163 0.000 1.082 35 Y CB 1.211 39.587 38.460 -0.140 0.000 1.264 35 Y HN 0.534 nan 8.280 nan 0.000 0.478 36 R N 1.926 122.201 120.500 -0.375 0.000 2.298 36 R HA 0.477 4.816 4.340 -0.000 0.000 0.310 36 R C -0.943 175.077 176.300 -0.467 0.000 1.068 36 R CA -0.095 55.450 56.100 -0.923 0.000 0.957 36 R CB 0.481 30.063 30.300 -1.197 0.000 1.003 36 R HN 0.919 nan 8.270 nan 0.000 0.454 37 S N 3.349 118.754 115.700 -0.492 0.000 2.516 37 S HA 0.497 4.967 4.470 -0.000 0.000 0.268 37 S C 0.681 175.136 174.600 -0.241 0.000 1.251 37 S CA -0.150 57.897 58.200 -0.254 0.000 1.153 37 S CB 1.368 64.427 63.200 -0.235 0.000 1.009 37 S HN 1.053 nan 8.310 nan 0.000 0.479 38 G N 3.506 112.184 108.800 -0.203 0.000 2.687 38 G HA2 -0.365 3.595 3.960 -0.000 0.000 0.303 38 G HA3 -0.365 3.595 3.960 -0.000 0.000 0.303 38 G C 0.815 175.580 174.900 -0.226 0.000 1.209 38 G CA 0.639 45.636 45.100 -0.171 0.000 0.968 38 G HN 1.984 nan 8.290 nan 0.000 0.549 39 S N -0.007 115.572 115.700 -0.201 0.000 2.663 39 S HA 0.637 5.107 4.470 -0.000 0.000 0.243 39 S C 0.398 174.861 174.600 -0.228 0.000 1.009 39 S CA 0.992 59.072 58.200 -0.200 0.000 0.988 39 S CB 0.250 63.380 63.200 -0.117 0.000 0.896 39 S HN 2.090 nan 8.310 nan 0.000 0.502 40 S N -0.372 115.147 115.700 -0.302 0.000 2.632 40 S HA 0.806 5.275 4.470 -0.000 0.000 0.289 40 S C -1.409 172.938 174.600 -0.422 0.000 1.115 40 S CA -1.012 57.038 58.200 -0.249 0.000 0.889 40 S CB 0.476 63.600 63.200 -0.126 0.000 1.116 40 S HN 0.447 nan 8.310 nan 0.000 0.486 41 W N 0.376 121.579 121.300 -0.162 0.000 2.570 41 W HA 0.754 5.414 4.660 -0.000 0.000 0.337 41 W C 0.003 176.372 176.519 -0.249 0.000 1.067 41 W CA -0.478 56.741 57.345 -0.210 0.000 1.229 41 W CB 1.938 31.322 29.460 -0.127 0.000 1.355 41 W HN 1.005 nan 8.180 nan 0.000 0.555 42 A N 1.649 124.362 122.820 -0.178 0.000 2.393 42 A HA 0.454 4.774 4.320 -0.000 0.000 0.306 42 A C -1.534 176.028 177.584 -0.037 0.000 1.050 42 A CA -0.835 51.081 52.037 -0.201 0.000 0.724 42 A CB 0.644 19.381 19.000 -0.438 0.000 1.248 42 A HN 0.756 nan 8.150 nan 0.000 0.424 43 H N 0.918 119.993 119.070 0.009 0.000 2.848 43 H HA 0.420 4.976 4.556 -0.001 0.000 0.341 43 H C 0.887 176.344 175.328 0.214 0.000 1.060 43 H CA 1.757 57.850 56.048 0.075 0.000 1.444 43 H CB 1.205 30.955 29.762 -0.020 0.000 1.446 43 H HN 0.590 nan 8.280 nan 0.000 0.583 44 T N 2.671 117.037 114.554 -0.314 0.000 3.048 44 T HA 0.249 4.598 4.350 -0.000 0.000 0.254 44 T C -0.456 174.120 174.700 -0.207 0.000 0.942 44 T CA 0.492 62.569 62.100 -0.037 0.000 0.931 44 T CB 0.128 69.154 68.868 0.263 0.000 1.220 44 T HN 0.611 nan 8.240 nan 0.000 0.503 45 c N 0.106 118.448 118.600 -0.431 0.000 3.318 45 c HA 0.821 5.390 4.570 -0.000 0.000 0.322 45 c C 0.739 174.815 174.090 -0.022 0.000 1.398 45 c CA -0.895 55.339 56.329 -0.158 0.000 1.339 45 c CB 1.256 43.698 42.510 -0.113 0.000 1.668 45 c HN 0.573 nan 8.230 nan 0.000 0.462 46 G N -0.375 108.513 108.800 0.146 0.000 2.613 46 G HA2 0.823 4.782 3.960 -0.000 0.000 0.303 46 G HA3 0.823 4.782 3.960 -0.000 0.000 0.303 46 G C -0.334 174.634 174.900 0.115 0.000 1.312 46 G CA 0.151 45.403 45.100 0.254 0.000 1.036 46 G HN 1.453 nan 8.290 nan 0.000 0.513 47 G N -2.306 106.572 108.800 0.131 0.000 2.506 47 G HA2 0.534 4.494 3.960 -0.000 0.000 0.292 47 G HA3 0.534 4.494 3.960 -0.000 0.000 0.292 47 G C -1.408 173.548 174.900 0.094 0.000 1.425 47 G CA -0.376 44.767 45.100 0.071 0.000 0.788 47 G HN 0.723 nan 8.290 nan 0.000 0.490 48 T N 0.579 115.177 114.554 0.074 0.000 2.848 48 T HA 0.474 4.824 4.350 -0.000 0.000 0.285 48 T C -0.693 174.067 174.700 0.099 0.000 0.995 48 T CA -0.379 61.776 62.100 0.091 0.000 0.970 48 T CB 1.721 70.627 68.868 0.063 0.000 0.976 48 T HN 0.592 nan 8.240 nan 0.000 0.441 49 L N 5.481 126.771 121.223 0.113 0.000 2.369 49 L HA 0.433 4.773 4.340 -0.000 0.000 0.279 49 L C 0.861 177.796 176.870 0.107 0.000 1.108 49 L CA 0.153 55.058 54.840 0.108 0.000 0.852 49 L CB -0.101 42.019 42.059 0.102 0.000 1.169 49 L HN 0.784 nan 8.230 nan 0.000 0.452 50 I N 0.854 121.494 120.570 0.116 0.000 4.187 50 I HA 0.420 4.590 4.170 -0.000 0.000 0.326 50 I C 0.418 176.592 176.117 0.096 0.000 1.302 50 I CA -0.147 61.209 61.300 0.092 0.000 1.196 50 I CB 0.018 38.056 38.000 0.063 0.000 1.095 50 I HN 0.401 nan 8.210 nan 0.000 0.411 51 R N 1.011 121.600 120.500 0.149 0.000 2.764 51 R HA 0.359 4.699 4.340 -0.000 0.000 0.270 51 R C 0.088 176.476 176.300 0.147 0.000 1.014 51 R CA -0.575 55.623 56.100 0.163 0.000 0.904 51 R CB 1.222 31.687 30.300 0.275 0.000 1.236 51 R HN 0.063 nan 8.270 nan 0.000 0.466 52 Q N 0.478 120.345 119.800 0.111 0.000 2.297 52 Q HA -0.159 4.180 4.340 -0.000 0.000 0.208 52 Q C 0.505 176.529 176.000 0.041 0.000 0.981 52 Q CA 1.959 57.802 55.803 0.067 0.000 0.876 52 Q CB 0.032 28.799 28.738 0.049 0.000 0.921 52 Q HN 0.575 nan 8.270 nan 0.000 0.446 53 N N -2.596 116.136 118.700 0.053 0.000 2.299 53 N HA 0.146 4.885 4.740 -0.000 0.000 0.246 53 N C -1.146 174.207 175.510 -0.261 0.000 1.254 53 N CA -0.444 52.544 53.050 -0.104 0.000 0.879 53 N CB 0.518 38.902 38.487 -0.172 0.000 1.214 53 N HN -0.002 nan 8.380 nan 0.000 0.510 54 W N 0.901 122.193 121.300 -0.014 0.000 2.998 54 W HA 0.601 5.261 4.660 -0.001 0.000 0.335 54 W C -1.029 175.483 176.519 -0.013 0.000 1.110 54 W CA -0.719 56.613 57.345 -0.022 0.000 1.230 54 W CB 1.921 31.359 29.460 -0.036 0.000 1.405 54 W HN -0.301 nan 8.180 nan 0.000 0.493 55 V N 4.376 124.438 119.914 0.246 0.000 2.656 55 V HA 0.479 4.598 4.120 -0.000 0.000 0.307 55 V C -0.373 175.805 176.094 0.140 0.000 1.051 55 V CA -1.169 61.218 62.300 0.144 0.000 0.893 55 V CB 1.939 33.802 31.823 0.066 0.000 0.999 55 V HN 0.604 nan 8.190 nan 0.000 0.426 56 M N 3.962 123.620 119.600 0.096 0.000 2.268 56 M HA 0.674 5.154 4.480 -0.000 0.000 0.344 56 M C -0.448 175.863 176.300 0.018 0.000 1.106 56 M CA 0.359 55.700 55.300 0.068 0.000 1.010 56 M CB 1.605 34.242 32.600 0.061 0.000 1.649 56 M HN 0.849 nan 8.290 nan 0.000 0.443 57 T N 2.567 117.105 114.554 -0.027 0.000 2.647 57 T HA 0.799 5.149 4.350 -0.000 0.000 0.295 57 T C -1.579 173.018 174.700 -0.172 0.000 1.126 57 T CA -0.391 61.653 62.100 -0.094 0.000 1.040 57 T CB 1.351 70.142 68.868 -0.127 0.000 1.472 57 T HN 0.822 nan 8.240 nan 0.000 0.500 58 A N 0.437 123.091 122.820 -0.276 0.000 2.316 58 A HA 0.737 5.057 4.320 -0.000 0.000 0.284 58 A C 1.464 178.725 177.584 -0.538 0.000 1.115 58 A CA 0.253 52.044 52.037 -0.410 0.000 0.812 58 A CB 0.342 19.026 19.000 -0.526 0.000 1.064 58 A HN 1.192 nan 8.150 nan 0.000 0.489 59 A N 1.050 123.453 122.820 -0.694 0.000 1.933 59 A HA -0.150 4.170 4.320 -0.000 0.000 0.218 59 A C 1.768 178.902 177.584 -0.749 0.000 1.175 59 A CA 1.757 53.268 52.037 -0.877 0.000 0.628 59 A CB -1.009 17.048 19.000 -1.572 0.000 0.814 59 A HN 1.084 nan 8.150 nan 0.000 0.444 60 H N -1.890 116.780 119.070 -0.667 0.000 2.545 60 H HA -0.054 4.501 4.556 -0.000 0.000 0.282 60 H C 1.725 177.017 175.328 -0.060 0.000 1.020 60 H CA 1.291 57.262 56.048 -0.129 0.000 1.243 60 H CB -0.720 29.089 29.762 0.079 0.000 1.377 60 H HN 0.422 nan 8.280 nan 0.000 0.581 61 c N 1.420 119.726 118.600 -0.490 0.000 2.468 61 c HA 0.012 4.582 4.570 -0.000 0.000 0.277 61 c C 2.309 176.280 174.090 -0.197 0.000 1.400 61 c CA 0.717 56.857 56.329 -0.316 0.000 1.770 61 c CB -0.504 41.769 42.510 -0.395 0.000 1.905 61 c HN 0.664 nan 8.230 nan 0.000 0.519 62 V N -3.072 116.712 119.914 -0.217 0.000 3.006 62 V HA 0.297 4.417 4.120 -0.000 0.000 0.357 62 V C 0.801 176.947 176.094 0.086 0.000 1.377 62 V CA 0.401 62.615 62.300 -0.144 0.000 1.198 62 V CB -0.570 31.065 31.823 -0.314 0.000 1.216 62 V HN 0.191 nan 8.190 nan 0.000 0.520 63 D N 1.573 122.056 120.400 0.137 0.000 2.149 63 D HA -0.031 4.609 4.640 -0.000 0.000 0.201 63 D C 1.320 177.725 176.300 0.176 0.000 0.972 63 D CA 0.923 55.048 54.000 0.209 0.000 0.835 63 D CB 0.285 41.248 40.800 0.272 0.000 0.966 63 D HN 0.528 nan 8.370 nan 0.000 0.476 64 R N 1.309 121.910 120.500 0.167 0.000 2.390 64 R HA 0.097 4.436 4.340 -0.000 0.000 0.291 64 R C -0.276 176.107 176.300 0.137 0.000 1.070 64 R CA -0.121 56.044 56.100 0.109 0.000 1.014 64 R CB 0.584 30.901 30.300 0.028 0.000 1.007 64 R HN -0.100 nan 8.270 nan 0.000 0.466 65 E N 5.596 125.837 120.200 0.069 0.000 1.861 65 E HA 0.110 4.460 4.350 -0.000 0.000 0.263 65 E C -0.560 176.004 176.600 -0.059 0.000 1.137 65 E CA 0.013 56.447 56.400 0.057 0.000 0.944 65 E CB 0.336 30.067 29.700 0.050 0.000 1.092 65 E HN 0.359 nan 8.360 nan 0.000 0.420 66 L N 0.605 121.701 121.223 -0.213 0.000 2.256 66 L HA 0.475 4.814 4.340 -0.000 0.000 0.261 66 L C 0.360 176.920 176.870 -0.517 0.000 1.022 66 L CA -1.118 53.472 54.840 -0.417 0.000 0.828 66 L CB 1.752 43.433 42.059 -0.630 0.000 1.374 66 L HN 0.100 nan 8.230 nan 0.000 0.436 67 T N 0.953 115.284 114.554 -0.372 0.000 2.743 67 T HA 0.526 4.876 4.350 -0.000 0.000 0.293 67 T C -0.711 173.922 174.700 -0.112 0.000 0.945 67 T CA -0.029 61.978 62.100 -0.154 0.000 1.030 67 T CB -0.024 68.813 68.868 -0.051 0.000 0.912 67 T HN 0.083 nan 8.240 nan 0.000 0.483 68 F N 2.768 122.879 119.950 0.269 0.000 2.470 68 F HA 0.700 5.227 4.527 -0.001 0.000 0.329 68 F C 0.750 176.678 175.800 0.215 0.000 1.072 68 F CA -1.208 56.963 58.000 0.285 0.000 0.989 68 F CB 1.530 40.619 39.000 0.149 0.000 1.193 68 F HN 0.446 nan 8.300 nan 0.000 0.481 69 R N 0.131 120.817 120.500 0.310 0.000 2.740 69 R HA 0.890 5.230 4.340 -0.000 0.000 0.273 69 R C -2.462 173.833 176.300 -0.008 0.000 0.998 69 R CA -0.908 55.176 56.100 -0.028 0.000 0.900 69 R CB 1.747 31.708 30.300 -0.565 0.000 1.223 69 R HN 0.438 nan 8.270 nan 0.000 0.466 70 V N 2.047 121.932 119.914 -0.047 0.000 2.628 70 V HA 0.505 4.625 4.120 -0.000 0.000 0.306 70 V C -0.722 175.318 176.094 -0.090 0.000 1.045 70 V CA -0.745 61.533 62.300 -0.037 0.000 0.905 70 V CB 2.059 33.869 31.823 -0.021 0.000 0.997 70 V HN 0.592 nan 8.190 nan 0.000 0.436 71 V N 5.271 125.124 119.914 -0.101 0.000 2.444 71 V HA 0.572 4.692 4.120 -0.000 0.000 0.294 71 V C -0.199 175.818 176.094 -0.129 0.000 1.022 71 V CA -0.615 61.553 62.300 -0.220 0.000 0.850 71 V CB 1.768 33.426 31.823 -0.274 0.000 0.992 71 V HN 0.736 nan 8.190 nan 0.000 0.426 72 V N 1.479 121.306 119.914 -0.145 0.000 2.881 72 V HA 1.007 5.127 4.120 -0.000 0.000 0.316 72 V C 0.941 177.009 176.094 -0.043 0.000 1.070 72 V CA 0.058 62.340 62.300 -0.030 0.000 0.976 72 V CB 1.203 33.023 31.823 -0.004 0.000 1.038 72 V HN 1.580 nan 8.190 nan 0.000 0.446 73 G N 1.213 110.052 108.800 0.064 0.000 2.160 73 G HA2 -0.244 3.715 3.960 -0.000 0.000 0.251 73 G HA3 -0.244 3.715 3.960 -0.000 0.000 0.251 73 G C -0.052 174.873 174.900 0.042 0.000 1.008 73 G CA 0.670 45.814 45.100 0.073 0.000 0.724 73 G HN 1.396 nan 8.290 nan 0.000 0.514 74 E N -1.047 119.224 120.200 0.118 0.000 2.277 74 E HA 0.682 5.032 4.350 -0.000 0.000 0.274 74 E C 0.760 177.620 176.600 0.433 0.000 1.022 74 E CA -0.617 55.868 56.400 0.142 0.000 0.853 74 E CB 0.893 30.577 29.700 -0.026 0.000 1.086 74 E HN 0.396 nan 8.360 nan 0.000 0.397 75 H N 2.305 121.534 119.070 0.264 0.000 2.089 75 H HA 0.325 4.881 4.556 -0.000 0.000 0.206 75 H C -0.622 174.948 175.328 0.402 0.000 0.872 75 H CA -0.002 56.255 56.048 0.348 0.000 0.979 75 H CB 0.466 30.326 29.762 0.163 0.000 1.266 75 H HN 0.393 nan 8.280 nan 0.000 0.389 76 N N 1.407 120.203 118.700 0.159 0.000 2.446 76 N HA 0.112 4.852 4.740 -0.000 0.000 0.265 76 N C 0.646 176.144 175.510 -0.021 0.000 0.975 76 N CA -0.085 53.000 53.050 0.058 0.000 0.928 76 N CB 1.227 39.761 38.487 0.078 0.000 1.160 76 N HN 0.398 nan 8.380 nan 0.000 0.495 77 L N 2.457 123.600 121.223 -0.134 0.000 2.131 77 L HA -0.069 4.271 4.340 -0.000 0.000 0.210 77 L C 1.207 178.020 176.870 -0.095 0.000 1.092 77 L CA 0.862 55.561 54.840 -0.235 0.000 0.759 77 L CB -0.127 41.713 42.059 -0.366 0.000 0.903 77 L HN 0.507 nan 8.230 nan 0.000 0.435 78 N N 0.315 118.989 118.700 -0.044 0.000 2.322 78 N HA 0.023 4.762 4.740 -0.000 0.000 0.194 78 N C -0.134 175.378 175.510 0.005 0.000 1.126 78 N CA 0.169 53.211 53.050 -0.013 0.000 0.845 78 N CB 0.495 38.980 38.487 -0.003 0.000 0.976 78 N HN 0.567 nan 8.380 nan 0.000 0.475 79 Q N -0.778 119.028 119.800 0.011 0.000 2.426 79 Q HA 0.271 4.611 4.340 -0.000 0.000 0.278 79 Q C -1.474 174.544 176.000 0.030 0.000 1.007 79 Q CA -0.957 54.860 55.803 0.022 0.000 0.850 79 Q CB 0.829 29.583 28.738 0.026 0.000 1.427 79 Q HN -0.167 nan 8.270 nan 0.000 0.391 80 N N 1.141 119.858 118.700 0.030 0.000 2.440 80 N HA 0.035 4.775 4.740 -0.000 0.000 0.265 80 N C -0.580 174.938 175.510 0.014 0.000 1.239 80 N CA 0.481 53.550 53.050 0.031 0.000 0.909 80 N CB 0.557 39.061 38.487 0.028 0.000 1.066 80 N HN 0.666 nan 8.380 nan 0.000 0.474 81 N N 2.208 120.906 118.700 -0.004 0.000 2.254 81 N HA 0.199 4.938 4.740 -0.000 0.000 0.190 81 N C 0.621 176.078 175.510 -0.089 0.000 1.107 81 N CA 0.450 53.478 53.050 -0.036 0.000 0.869 81 N CB 0.573 39.038 38.487 -0.037 0.000 0.983 81 N HN 0.721 nan 8.380 nan 0.000 0.487 82 G N 0.509 109.270 108.800 -0.066 0.000 2.176 82 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.252 82 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.252 82 G C 0.679 175.500 174.900 -0.132 0.000 1.024 82 G CA 1.111 46.168 45.100 -0.071 0.000 0.755 82 G HN 0.479 nan 8.290 nan 0.000 0.507 83 T N -3.481 110.962 114.554 -0.185 0.000 3.186 83 T HA 0.429 4.778 4.350 -0.000 0.000 0.292 83 T C 0.288 174.885 174.700 -0.172 0.000 0.915 83 T CA 0.502 62.448 62.100 -0.257 0.000 0.902 83 T CB 0.790 69.262 68.868 -0.660 0.000 1.192 83 T HN 0.338 nan 8.240 nan 0.000 0.563 84 E N 1.873 121.972 120.200 -0.169 0.000 2.366 84 E HA 0.546 4.895 4.350 -0.000 0.000 0.266 84 E C -0.341 176.070 176.600 -0.315 0.000 1.051 84 E CA -0.140 56.088 56.400 -0.287 0.000 0.884 84 E CB 0.646 30.087 29.700 -0.432 0.000 1.006 84 E HN 0.411 nan 8.360 nan 0.000 0.417 85 Q N 1.538 121.091 119.800 -0.411 0.000 2.304 85 Q HA 0.343 4.683 4.340 -0.000 0.000 0.270 85 Q C -1.387 174.356 176.000 -0.427 0.000 1.035 85 Q CA -0.626 55.012 55.803 -0.274 0.000 0.781 85 Q CB 1.502 30.168 28.738 -0.119 0.000 1.261 85 Q HN 0.519 nan 8.270 nan 0.000 0.444 86 Y N 0.974 121.216 120.300 -0.096 0.000 2.331 86 Y HA 0.554 5.104 4.550 -0.000 0.000 0.338 86 Y C -0.134 175.686 175.900 -0.133 0.000 0.976 86 Y CA -0.804 57.205 58.100 -0.152 0.000 1.137 86 Y CB 1.339 39.675 38.460 -0.208 0.000 1.172 86 Y HN 0.257 nan 8.280 nan 0.000 0.478 87 V N 2.365 122.265 119.914 -0.022 0.000 2.841 87 V HA 0.689 4.809 4.120 -0.000 0.000 0.310 87 V C 0.329 176.394 176.094 -0.048 0.000 1.090 87 V CA -1.110 61.169 62.300 -0.034 0.000 0.930 87 V CB 1.989 33.787 31.823 -0.042 0.000 1.014 87 V HN 0.939 nan 8.190 nan 0.000 0.425 88 G N 1.720 110.502 108.800 -0.031 0.000 2.537 88 G HA2 0.504 4.463 3.960 -0.000 0.000 0.273 88 G HA3 0.504 4.463 3.960 -0.000 0.000 0.273 88 G C -0.660 174.240 174.900 -0.001 0.000 1.189 88 G CA -0.395 44.704 45.100 -0.002 0.000 0.881 88 G HN 0.581 nan 8.290 nan 0.000 0.535 89 V N 0.976 120.918 119.914 0.046 0.000 2.364 89 V HA 0.176 4.296 4.120 -0.000 0.000 0.272 89 V C 1.108 177.208 176.094 0.011 0.000 1.036 89 V CA -0.186 62.127 62.300 0.022 0.000 0.880 89 V CB 1.145 33.022 31.823 0.089 0.000 0.991 89 V HN 1.000 nan 8.190 nan 0.000 0.460 90 Q N 4.265 124.029 119.800 -0.059 0.000 2.165 90 Q HA 0.123 4.462 4.340 -0.000 0.000 0.197 90 Q C 0.793 176.765 176.000 -0.047 0.000 0.952 90 Q CA 0.992 56.760 55.803 -0.058 0.000 0.848 90 Q CB 0.483 29.156 28.738 -0.108 0.000 0.931 90 Q HN 0.670 nan 8.270 nan 0.000 0.470 91 K N 0.069 120.417 120.400 -0.087 0.000 2.527 91 K HA 0.455 4.774 4.320 -0.000 0.000 0.260 91 K C -1.736 174.853 176.600 -0.019 0.000 0.937 91 K CA -0.512 55.751 56.287 -0.040 0.000 0.826 91 K CB 1.635 34.106 32.500 -0.049 0.000 1.359 91 K HN 0.053 nan 8.250 nan 0.000 0.434 92 I N 3.723 124.317 120.570 0.040 0.000 2.389 92 I HA 0.299 4.469 4.170 -0.000 0.000 0.288 92 I C -0.892 175.289 176.117 0.106 0.000 0.999 92 I CA -1.143 60.192 61.300 0.059 0.000 1.129 92 I CB 2.006 40.032 38.000 0.044 0.000 1.288 92 I HN 0.224 nan 8.210 nan 0.000 0.444 93 V N 7.460 127.469 119.914 0.158 0.000 2.304 93 V HA 0.302 4.422 4.120 -0.000 0.000 0.278 93 V C 0.156 176.412 176.094 0.269 0.000 1.018 93 V CA -0.618 61.801 62.300 0.199 0.000 0.814 93 V CB 1.480 33.419 31.823 0.192 0.000 1.021 93 V HN 0.395 nan 8.190 nan 0.000 0.440 94 V N 3.313 123.358 119.914 0.218 0.000 2.743 94 V HA 0.279 4.399 4.120 -0.000 0.000 0.301 94 V C 0.330 176.567 176.094 0.238 0.000 1.057 94 V CA -0.747 61.664 62.300 0.184 0.000 1.006 94 V CB 1.324 33.223 31.823 0.127 0.000 1.024 94 V HN 0.911 nan 8.190 nan 0.000 0.473 95 H N 5.754 124.800 119.070 -0.040 0.000 2.964 95 H HA 0.082 4.638 4.556 -0.000 0.000 0.328 95 H C -1.736 173.549 175.328 -0.072 0.000 1.030 95 H CA -0.722 55.137 56.048 -0.315 0.000 1.445 95 H CB 1.116 30.517 29.762 -0.602 0.000 1.449 95 H HN 0.391 nan 8.280 nan 0.000 0.581 96 P HA -0.206 nan 4.420 nan 0.000 0.218 96 P C 0.177 177.448 177.300 -0.048 0.000 1.146 96 P CA 1.328 64.315 63.100 -0.189 0.000 0.813 96 P CB 0.127 31.588 31.700 -0.397 0.000 0.778 97 Y N -3.303 117.020 120.300 0.038 0.000 2.466 97 Y HA 0.114 4.664 4.550 -0.000 0.000 0.272 97 Y C 1.040 176.884 175.900 -0.092 0.000 1.169 97 Y CA -1.439 56.514 58.100 -0.244 0.000 1.285 97 Y CB -0.941 36.907 38.460 -1.020 0.000 1.078 97 Y HN 0.088 nan 8.280 nan 0.000 0.523 98 W N 2.971 124.331 121.300 0.100 0.000 2.264 98 W HA 0.028 4.688 4.660 -0.000 0.000 0.331 98 W C -0.626 175.944 176.519 0.085 0.000 1.364 98 W CA 0.428 57.843 57.345 0.116 0.000 1.253 98 W CB 0.297 29.814 29.460 0.094 0.000 1.215 98 W HN 0.133 nan 8.180 nan 0.000 0.561 99 N N 4.122 122.297 118.700 -0.875 0.000 2.531 99 N HA 0.068 4.808 4.740 -0.000 0.000 0.268 99 N C 0.624 175.348 175.510 -1.310 0.000 1.023 99 N CA -0.317 52.231 53.050 -0.837 0.000 0.896 99 N CB 1.265 39.513 38.487 -0.398 0.000 1.233 99 N HN 0.304 nan 8.380 nan 0.000 0.512 100 T N 1.210 115.124 114.554 -1.066 0.000 2.778 100 T HA -0.140 4.210 4.350 -0.000 0.000 0.269 100 T C 0.556 175.042 174.700 -0.356 0.000 1.050 100 T CA 1.165 62.916 62.100 -0.581 0.000 1.137 100 T CB -0.056 68.744 68.868 -0.113 0.000 0.860 100 T HN 0.581 nan 8.240 nan 0.000 0.468 101 D N 0.648 120.858 120.400 -0.316 0.000 2.340 101 D HA 0.051 4.691 4.640 -0.000 0.000 0.220 101 D C 0.323 176.494 176.300 -0.215 0.000 1.039 101 D CA 0.440 54.318 54.000 -0.203 0.000 0.866 101 D CB 0.210 40.922 40.800 -0.146 0.000 0.913 101 D HN 0.280 nan 8.370 nan 0.000 0.523 102 D N 0.723 120.941 120.400 -0.303 0.000 2.735 102 D HA 0.002 4.642 4.640 -0.000 0.000 0.291 102 D C 0.999 177.150 176.300 -0.249 0.000 1.205 102 D CA -0.350 53.507 54.000 -0.238 0.000 0.777 102 D CB 0.666 41.355 40.800 -0.185 0.000 1.234 102 D HN -0.250 nan 8.370 nan 0.000 0.520 103 V N 1.923 121.705 119.914 -0.221 0.000 2.594 103 V HA -0.162 3.958 4.120 -0.000 0.000 0.253 103 V C 2.045 178.075 176.094 -0.107 0.000 1.069 103 V CA 2.468 64.734 62.300 -0.056 0.000 1.082 103 V CB -0.179 31.600 31.823 -0.074 0.000 0.680 103 V HN 0.494 nan 8.190 nan 0.000 0.469 104 A N -0.643 122.020 122.820 -0.262 0.000 2.168 104 A HA 0.201 4.521 4.320 -0.000 0.000 0.215 104 A C 2.236 179.792 177.584 -0.046 0.000 1.152 104 A CA 1.359 53.271 52.037 -0.209 0.000 0.716 104 A CB -0.540 18.325 19.000 -0.226 0.000 0.794 104 A HN 0.778 nan 8.150 nan 0.000 0.465 105 A N -1.291 121.511 122.820 -0.029 0.000 2.119 105 A HA 0.449 4.769 4.320 -0.000 0.000 0.216 105 A C 1.602 179.202 177.584 0.027 0.000 1.152 105 A CA 1.421 53.468 52.037 0.017 0.000 0.708 105 A CB -0.812 18.206 19.000 0.029 0.000 0.805 105 A HN 2.011 nan 8.150 nan 0.000 0.460 106 G N -2.267 106.579 108.800 0.076 0.000 2.545 106 G HA2 -0.070 3.890 3.960 -0.000 0.000 0.216 106 G HA3 -0.070 3.890 3.960 -0.000 0.000 0.216 106 G C 0.148 175.149 174.900 0.167 0.000 1.314 106 G CA -0.056 45.047 45.100 0.005 0.000 0.906 106 G HN 1.105 nan 8.290 nan 0.000 0.563 107 Y N -1.424 118.938 120.300 0.105 0.000 4.409 107 Y HA -0.156 4.394 4.550 -0.001 0.000 0.228 107 Y C 0.926 176.775 175.900 -0.085 0.000 1.108 107 Y CA 1.096 59.134 58.100 -0.104 0.000 1.955 107 Y CB -1.753 36.715 38.460 0.013 0.000 1.615 107 Y HN 0.769 nan 8.280 nan 0.000 0.665 108 D N 1.667 122.052 120.400 -0.024 0.000 2.551 108 D HA 0.457 5.097 4.640 -0.000 0.000 0.223 108 D C -0.062 175.987 176.300 -0.418 0.000 1.144 108 D CA 0.380 54.182 54.000 -0.329 0.000 1.025 108 D CB -0.363 40.381 40.800 -0.092 0.000 1.085 108 D HN 0.463 nan 8.370 nan 0.000 0.506 109 I N 0.720 121.006 120.570 -0.473 0.000 2.775 109 I HA 0.644 4.813 4.170 -0.000 0.000 0.295 109 I C -1.925 174.061 176.117 -0.218 0.000 1.287 109 I CA -0.572 60.510 61.300 -0.364 0.000 1.029 109 I CB 1.745 39.457 38.000 -0.480 0.000 1.282 109 I HN 0.221 nan 8.210 nan 0.000 0.426 110 A N 7.157 129.939 122.820 -0.063 0.000 2.572 110 A HA 0.837 5.157 4.320 -0.000 0.000 0.295 110 A C -2.095 175.585 177.584 0.161 0.000 1.072 110 A CA -0.568 51.521 52.037 0.088 0.000 0.691 110 A CB 1.836 20.790 19.000 -0.078 0.000 1.291 110 A HN 0.623 nan 8.150 nan 0.000 0.404 111 L N 1.438 122.802 121.223 0.234 0.000 2.341 111 L HA 0.584 4.924 4.340 -0.000 0.000 0.278 111 L C -1.080 175.960 176.870 0.282 0.000 1.005 111 L CA -0.492 54.495 54.840 0.245 0.000 0.818 111 L CB 1.720 43.864 42.059 0.142 0.000 1.259 111 L HN 0.596 nan 8.230 nan 0.000 0.418 112 L N 3.513 124.878 121.223 0.237 0.000 2.325 112 L HA 0.554 4.893 4.340 -0.000 0.000 0.281 112 L C -0.157 176.608 176.870 -0.176 0.000 1.004 112 L CA -0.538 54.327 54.840 0.041 0.000 0.823 112 L CB 1.852 43.892 42.059 -0.031 0.000 1.236 112 L HN 0.570 nan 8.230 nan 0.000 0.415 113 R N 3.600 123.776 120.500 -0.541 0.000 2.265 113 R HA 0.534 4.873 4.340 -0.000 0.000 0.314 113 R C -0.731 175.261 176.300 -0.514 0.000 1.053 113 R CA -0.482 54.971 56.100 -1.078 0.000 0.931 113 R CB 0.694 30.244 30.300 -1.251 0.000 1.024 113 R HN 0.589 nan 8.270 nan 0.000 0.457 114 L N 3.817 124.778 121.223 -0.437 0.000 2.418 114 L HA 0.251 4.591 4.340 -0.000 0.000 0.265 114 L C 1.525 178.277 176.870 -0.196 0.000 1.143 114 L CA -0.315 54.387 54.840 -0.229 0.000 0.809 114 L CB 1.191 43.155 42.059 -0.159 0.000 1.124 114 L HN 0.838 nan 8.230 nan 0.000 0.456 115 A N 2.034 124.785 122.820 -0.116 0.000 2.070 115 A HA -0.080 4.240 4.320 -0.000 0.000 0.220 115 A C 0.735 178.273 177.584 -0.077 0.000 1.159 115 A CA 1.183 53.170 52.037 -0.084 0.000 0.656 115 A CB -0.234 18.740 19.000 -0.044 0.000 0.800 115 A HN 0.822 nan 8.150 nan 0.000 0.453 116 Q N -2.013 117.741 119.800 -0.077 0.000 2.482 116 Q HA 0.495 4.835 4.340 -0.000 0.000 0.286 116 Q C -1.398 174.567 176.000 -0.057 0.000 1.007 116 Q CA -0.716 55.052 55.803 -0.057 0.000 0.801 116 Q CB 0.733 29.451 28.738 -0.033 0.000 1.455 116 Q HN 0.011 nan 8.270 nan 0.000 0.398 117 S N 1.173 116.849 115.700 -0.039 0.000 2.528 117 S HA 0.346 4.816 4.470 -0.000 0.000 0.277 117 S C 0.558 175.151 174.600 -0.012 0.000 1.297 117 S CA -0.548 57.638 58.200 -0.023 0.000 1.052 117 S CB 0.721 63.918 63.200 -0.006 0.000 0.917 117 S HN 0.471 nan 8.310 nan 0.000 0.492 118 V N 2.072 121.982 119.914 -0.006 0.000 3.083 118 V HA 0.533 4.652 4.120 -0.000 0.000 0.306 118 V C 0.349 176.448 176.094 0.010 0.000 1.077 118 V CA -0.640 61.659 62.300 -0.002 0.000 1.073 118 V CB 0.685 32.508 31.823 -0.001 0.000 1.081 118 V HN 0.696 nan 8.190 nan 0.000 0.474 119 T N 4.706 119.267 114.554 0.012 0.000 2.771 119 T HA 0.547 4.897 4.350 -0.000 0.000 0.291 119 T C -0.059 174.657 174.700 0.027 0.000 0.954 119 T CA -0.228 61.883 62.100 0.018 0.000 1.045 119 T CB 0.593 69.472 68.868 0.018 0.000 0.917 119 T HN 0.581 nan 8.240 nan 0.000 0.484 120 L N 4.652 125.890 121.223 0.025 0.000 2.350 120 L HA 0.519 4.858 4.340 -0.000 0.000 0.275 120 L C 0.501 177.383 176.870 0.021 0.000 1.099 120 L CA -0.554 54.302 54.840 0.027 0.000 0.808 120 L CB 0.460 42.533 42.059 0.022 0.000 1.149 120 L HN 0.816 nan 8.230 nan 0.000 0.442 121 N N -1.200 117.511 118.700 0.018 0.000 3.449 121 N HA 0.089 4.829 4.740 -0.000 0.000 0.312 121 N C 0.239 175.706 175.510 -0.072 0.000 1.557 121 N CA -0.205 52.840 53.050 -0.008 0.000 0.864 121 N CB 0.287 38.797 38.487 0.039 0.000 1.799 121 N HN 0.307 nan 8.380 nan 0.000 0.554 122 S N -1.978 113.605 115.700 -0.194 0.000 2.469 122 S HA -0.103 4.367 4.470 -0.000 0.000 0.238 122 S C 0.578 174.907 174.600 -0.451 0.000 0.998 122 S CA 0.844 58.819 58.200 -0.376 0.000 0.957 122 S CB -0.775 62.088 63.200 -0.561 0.000 0.764 122 S HN 0.547 nan 8.310 nan 0.000 0.514 123 Y N 0.655 120.945 120.300 -0.016 0.000 2.458 123 Y HA 0.506 5.056 4.550 -0.000 0.000 0.254 123 Y C 0.338 176.249 175.900 0.017 0.000 1.120 123 Y CA -0.552 57.546 58.100 -0.004 0.000 1.282 123 Y CB 0.620 39.078 38.460 -0.002 0.000 1.109 123 Y HN 0.100 nan 8.280 nan 0.000 0.526 124 V N 2.033 122.022 119.914 0.125 0.000 2.419 124 V HA 0.413 4.533 4.120 -0.000 0.000 0.287 124 V C -0.665 175.464 176.094 0.059 0.000 1.017 124 V CA -0.773 61.585 62.300 0.096 0.000 0.844 124 V CB 1.373 33.246 31.823 0.084 0.000 1.011 124 V HN -0.008 nan 8.190 nan 0.000 0.429 125 Q N 3.235 123.074 119.800 0.065 0.000 2.456 125 Q HA 0.629 4.969 4.340 -0.000 0.000 0.283 125 Q C -0.974 175.072 176.000 0.076 0.000 1.084 125 Q CA -0.790 55.045 55.803 0.053 0.000 0.801 125 Q CB 3.327 32.085 28.738 0.034 0.000 1.434 125 Q HN 0.587 nan 8.270 nan 0.000 0.419 126 L N 0.640 121.905 121.223 0.069 0.000 2.397 126 L HA 0.453 4.792 4.340 -0.000 0.000 0.271 126 L C 0.979 177.907 176.870 0.096 0.000 1.148 126 L CA -0.495 54.394 54.840 0.080 0.000 0.825 126 L CB 0.521 42.620 42.059 0.066 0.000 1.117 126 L HN 0.640 nan 8.230 nan 0.000 0.456 127 G N 1.873 110.739 108.800 0.111 0.000 2.444 127 G HA2 0.423 4.382 3.960 -0.000 0.000 0.268 127 G HA3 0.423 4.382 3.960 -0.000 0.000 0.268 127 G C -0.390 174.574 174.900 0.106 0.000 1.203 127 G CA -0.422 44.758 45.100 0.135 0.000 0.835 127 G HN 0.328 nan 8.290 nan 0.000 0.543 128 V N 2.894 122.882 119.914 0.124 0.000 2.461 128 V HA 0.265 4.385 4.120 -0.000 0.000 0.275 128 V C 0.515 176.649 176.094 0.066 0.000 1.047 128 V CA -0.328 62.027 62.300 0.092 0.000 0.955 128 V CB 0.938 32.827 31.823 0.111 0.000 0.988 128 V HN 0.472 nan 8.190 nan 0.000 0.471 129 L N 6.619 127.856 121.223 0.024 0.000 2.343 129 L HA 0.515 4.855 4.340 -0.000 0.000 0.275 129 L C -2.114 174.718 176.870 -0.062 0.000 1.056 129 L CA -1.712 53.114 54.840 -0.025 0.000 0.804 129 L CB 1.596 43.644 42.059 -0.018 0.000 1.203 129 L HN 0.455 nan 8.230 nan 0.000 0.440 130 P HA 0.253 nan 4.420 nan 0.000 0.274 130 P C -0.881 176.363 177.300 -0.093 0.000 1.256 130 P CA -0.619 62.361 63.100 -0.199 0.000 0.795 130 P CB 0.518 31.884 31.700 -0.557 0.000 1.038 131 R N 0.479 120.951 120.500 -0.046 0.000 2.594 131 R HA 0.478 4.818 4.340 -0.000 0.000 0.272 131 R C 0.204 176.488 176.300 -0.027 0.000 1.074 131 R CA -0.529 55.558 56.100 -0.023 0.000 1.105 131 R CB 0.242 30.539 30.300 -0.004 0.000 1.008 131 R HN 0.531 nan 8.270 nan 0.000 0.472 132 A N 1.377 124.186 122.820 -0.018 0.000 2.565 132 A HA 0.306 4.626 4.320 -0.000 0.000 0.237 132 A C 1.372 178.944 177.584 -0.020 0.000 1.053 132 A CA 0.854 52.881 52.037 -0.017 0.000 0.755 132 A CB -0.498 18.497 19.000 -0.008 0.000 0.980 132 A HN 0.953 nan 8.150 nan 0.000 0.506 133 G N 1.942 110.724 108.800 -0.030 0.000 2.205 133 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.261 133 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.261 133 G C 0.516 175.408 174.900 -0.013 0.000 0.980 133 G CA 0.603 45.684 45.100 -0.031 0.000 0.632 133 G HN 1.310 nan 8.290 nan 0.000 0.533 134 T N 2.399 116.954 114.554 0.003 0.000 2.867 134 T HA 0.451 4.801 4.350 -0.000 0.000 0.297 134 T C 0.427 175.166 174.700 0.065 0.000 0.989 134 T CA 0.439 62.565 62.100 0.043 0.000 1.159 134 T CB 0.993 69.910 68.868 0.083 0.000 0.928 134 T HN 0.257 nan 8.240 nan 0.000 0.538 135 I N 4.088 124.687 120.570 0.049 0.000 2.465 135 I HA 0.371 4.540 4.170 -0.000 0.000 0.291 135 I C 0.166 176.299 176.117 0.026 0.000 1.014 135 I CA -0.820 60.502 61.300 0.036 0.000 1.093 135 I CB 1.625 39.629 38.000 0.006 0.000 1.267 135 I HN 0.489 nan 8.210 nan 0.000 0.431 136 L N 4.401 125.627 121.223 0.004 0.000 2.375 136 L HA 0.543 4.883 4.340 -0.000 0.000 0.271 136 L C 0.896 177.745 176.870 -0.035 0.000 1.107 136 L CA -0.534 54.277 54.840 -0.048 0.000 0.806 136 L CB 1.254 43.234 42.059 -0.131 0.000 1.146 136 L HN 0.696 nan 8.230 nan 0.000 0.447 137 A N 2.373 125.171 122.820 -0.037 0.000 2.386 137 A HA 0.100 4.420 4.320 -0.000 0.000 0.246 137 A C 0.080 177.644 177.584 -0.034 0.000 1.089 137 A CA -0.281 51.741 52.037 -0.026 0.000 0.790 137 A CB 0.002 18.990 19.000 -0.021 0.000 1.042 137 A HN 0.806 nan 8.150 nan 0.000 0.497 138 N N 0.228 118.912 118.700 -0.027 0.000 2.441 138 N HA 0.005 4.745 4.740 -0.000 0.000 0.251 138 N C 0.455 175.944 175.510 -0.035 0.000 1.242 138 N CA 1.282 54.312 53.050 -0.034 0.000 0.898 138 N CB 0.024 38.492 38.487 -0.033 0.000 1.100 138 N HN 0.767 nan 8.380 nan 0.000 0.443 139 N N 0.294 118.967 118.700 -0.045 0.000 2.747 139 N HA -0.217 4.522 4.740 -0.000 0.000 0.249 139 N C -1.390 174.093 175.510 -0.045 0.000 1.107 139 N CA 0.881 53.905 53.050 -0.043 0.000 0.707 139 N CB -1.263 37.218 38.487 -0.012 0.000 1.054 139 N HN 0.433 nan 8.380 nan 0.000 0.555 140 S N 1.023 116.680 115.700 -0.072 0.000 2.565 140 S HA 0.317 4.787 4.470 -0.000 0.000 0.276 140 S C -2.252 172.298 174.600 -0.083 0.000 1.326 140 S CA -0.712 57.447 58.200 -0.069 0.000 1.045 140 S CB 1.096 64.233 63.200 -0.105 0.000 0.918 140 S HN 0.215 nan 8.310 nan 0.000 0.505 141 P HA 0.296 nan 4.420 nan 0.000 0.276 141 P C -0.985 176.364 177.300 0.082 0.000 1.264 141 P CA -0.161 63.004 63.100 0.108 0.000 0.769 141 P CB -0.094 31.773 31.700 0.278 0.000 0.840 142 c N 3.931 122.476 118.600 -0.091 0.000 3.090 142 c HA 0.593 5.163 4.570 -0.000 0.000 0.305 142 c C -0.864 173.136 174.090 -0.150 0.000 1.292 142 c CA -0.453 55.874 56.329 -0.004 0.000 1.482 142 c CB 1.503 43.912 42.510 -0.168 0.000 1.897 142 c HN 0.498 nan 8.230 nan 0.000 0.469 143 Y N 0.767 121.072 120.300 0.010 0.000 2.425 143 Y HA 0.689 5.239 4.550 -0.000 0.000 0.344 143 Y C -0.060 175.728 175.900 -0.187 0.000 0.969 143 Y CA -0.612 57.440 58.100 -0.080 0.000 1.052 143 Y CB 1.427 39.788 38.460 -0.166 0.000 1.215 143 Y HN 0.660 nan 8.280 nan 0.000 0.451 144 I N 3.394 123.951 120.570 -0.022 0.000 2.460 144 I HA 0.623 4.793 4.170 -0.000 0.000 0.298 144 I C -0.640 175.411 176.117 -0.111 0.000 0.989 144 I CA -0.226 61.050 61.300 -0.041 0.000 1.173 144 I CB 1.149 39.201 38.000 0.086 0.000 1.338 144 I HN 0.785 nan 8.210 nan 0.000 0.456 145 T N 2.721 117.172 114.554 -0.173 0.000 2.907 145 T HA 0.951 5.301 4.350 -0.000 0.000 0.292 145 T C -0.341 174.239 174.700 -0.200 0.000 1.043 145 T CA -0.610 61.328 62.100 -0.270 0.000 1.003 145 T CB 1.892 70.475 68.868 -0.474 0.000 1.084 145 T HN 1.071 nan 8.240 nan 0.000 0.483 146 G N -0.195 108.424 108.800 -0.303 0.000 2.316 146 G HA2 0.366 4.325 3.960 -0.000 0.000 0.296 146 G HA3 0.366 4.325 3.960 -0.000 0.000 0.296 146 G C -1.150 173.560 174.900 -0.317 0.000 1.399 146 G CA -0.856 44.097 45.100 -0.244 0.000 0.833 146 G HN 0.672 nan 8.290 nan 0.000 0.565 147 W N 1.054 122.319 121.300 -0.057 0.000 3.123 147 W HA 0.364 5.024 4.660 -0.001 0.000 0.383 147 W C 1.203 177.671 176.519 -0.085 0.000 1.102 147 W CA -0.092 57.152 57.345 -0.169 0.000 1.865 147 W CB 0.826 30.004 29.460 -0.470 0.000 1.111 147 W HN 0.841 nan 8.180 nan 0.000 0.621 148 G N 1.091 110.009 108.800 0.197 0.000 2.712 148 G HA2 0.239 4.198 3.960 -0.000 0.000 0.258 148 G HA3 0.239 4.198 3.960 -0.000 0.000 0.258 148 G C 0.179 175.158 174.900 0.132 0.000 1.241 148 G CA -0.646 44.569 45.100 0.192 0.000 0.923 148 G HN -0.045 nan 8.290 nan 0.000 0.548 149 L N -0.141 121.157 121.223 0.124 0.000 2.593 149 L HA 0.004 4.343 4.340 -0.000 0.000 0.287 149 L C 1.985 178.899 176.870 0.074 0.000 1.243 149 L CA 0.556 55.453 54.840 0.095 0.000 0.890 149 L CB 0.329 42.441 42.059 0.089 0.000 1.134 149 L HN 0.786 nan 8.230 nan 0.000 0.502 150 T N -0.458 114.134 114.554 0.063 0.000 3.107 150 T HA 0.203 4.553 4.350 -0.000 0.000 0.249 150 T C 0.679 175.406 174.700 0.046 0.000 1.096 150 T CA -0.063 62.068 62.100 0.051 0.000 1.012 150 T CB 0.175 69.071 68.868 0.046 0.000 0.977 150 T HN 0.608 nan 8.240 nan 0.000 0.527 151 R N 0.094 120.623 120.500 0.049 0.000 2.663 151 R HA 0.392 4.731 4.340 -0.000 0.000 0.267 151 R C -1.201 175.126 176.300 0.046 0.000 1.038 151 R CA -0.737 55.389 56.100 0.042 0.000 0.886 151 R CB 1.247 31.570 30.300 0.037 0.000 1.249 151 R HN 0.025 nan 8.270 nan 0.000 0.463 152 T N 3.006 117.585 114.554 0.041 0.000 2.908 152 T HA -0.014 4.335 4.350 -0.000 0.000 0.301 152 T C 0.615 175.340 174.700 0.041 0.000 1.019 152 T CA 0.446 62.571 62.100 0.042 0.000 1.152 152 T CB -0.091 68.798 68.868 0.034 0.000 0.966 152 T HN 0.595 nan 8.240 nan 0.000 0.540 153 N N 0.990 119.718 118.700 0.047 0.000 2.725 153 N HA -0.149 4.591 4.740 -0.000 0.000 0.249 153 N C 0.623 176.160 175.510 0.045 0.000 1.103 153 N CA 1.062 54.139 53.050 0.045 0.000 0.707 153 N CB -1.150 37.359 38.487 0.036 0.000 1.043 153 N HN 0.829 nan 8.380 nan 0.000 0.553 154 G N -0.242 108.588 108.800 0.051 0.000 2.882 154 G HA2 0.505 4.464 3.960 -0.000 0.000 0.164 154 G HA3 0.505 4.464 3.960 -0.000 0.000 0.164 154 G C 0.057 174.992 174.900 0.058 0.000 1.429 154 G CA 0.049 45.179 45.100 0.050 0.000 1.059 154 G HN 0.342 nan 8.290 nan 0.000 0.581 155 Q N -1.133 118.703 119.800 0.060 0.000 2.458 155 Q HA 0.636 4.976 4.340 -0.000 0.000 0.282 155 Q C -0.863 175.184 176.000 0.078 0.000 1.106 155 Q CA -0.915 54.928 55.803 0.067 0.000 0.814 155 Q CB 1.884 30.656 28.738 0.056 0.000 1.425 155 Q HN 0.352 nan 8.270 nan 0.000 0.437 156 L N 1.218 122.495 121.223 0.091 0.000 2.483 156 L HA 0.361 4.700 4.340 -0.000 0.000 0.275 156 L C 0.302 177.226 176.870 0.089 0.000 1.220 156 L CA -0.284 54.618 54.840 0.104 0.000 0.833 156 L CB 0.374 42.499 42.059 0.111 0.000 1.102 156 L HN 0.841 nan 8.230 nan 0.000 0.490 157 A N 1.870 124.755 122.820 0.108 0.000 2.316 157 A HA 0.269 4.589 4.320 -0.000 0.000 0.284 157 A C 0.627 178.300 177.584 0.147 0.000 1.115 157 A CA -0.357 51.744 52.037 0.106 0.000 0.812 157 A CB 0.840 19.890 19.000 0.084 0.000 1.064 157 A HN 0.898 nan 8.150 nan 0.000 0.489 158 Q N 0.001 119.864 119.800 0.105 0.000 2.163 158 Q HA 0.006 4.346 4.340 -0.000 0.000 0.198 158 Q C 0.520 176.609 176.000 0.149 0.000 0.954 158 Q CA 1.404 57.260 55.803 0.088 0.000 0.851 158 Q CB 0.016 28.782 28.738 0.046 0.000 0.928 158 Q HN 0.918 nan 8.270 nan 0.000 0.459 159 T N -1.498 113.118 114.554 0.103 0.000 2.888 159 T HA 0.439 4.789 4.350 -0.000 0.000 0.284 159 T C -0.270 174.344 174.700 -0.144 0.000 1.017 159 T CA -0.969 61.103 62.100 -0.046 0.000 1.022 159 T CB 1.555 70.326 68.868 -0.162 0.000 1.013 159 T HN -0.009 nan 8.240 nan 0.000 0.465 160 L N 2.800 123.777 121.223 -0.410 0.000 2.578 160 L HA 0.184 4.524 4.340 -0.000 0.000 0.279 160 L C 0.076 176.741 176.870 -0.343 0.000 1.227 160 L CA 0.914 55.303 54.840 -0.752 0.000 0.900 160 L CB -0.125 41.565 42.059 -0.615 0.000 1.144 160 L HN 0.648 nan 8.230 nan 0.000 0.496 161 Q N 4.638 124.241 119.800 -0.329 0.000 2.301 161 Q HA 0.477 4.817 4.340 -0.000 0.000 0.267 161 Q C -1.046 174.886 176.000 -0.114 0.000 1.035 161 Q CA -0.588 55.136 55.803 -0.132 0.000 0.856 161 Q CB 2.086 30.776 28.738 -0.080 0.000 1.337 161 Q HN 0.756 nan 8.270 nan 0.000 0.450 162 Q N -0.806 118.991 119.800 -0.006 0.000 2.389 162 Q HA 0.885 5.225 4.340 -0.000 0.000 0.277 162 Q C -1.755 174.330 176.000 0.142 0.000 1.082 162 Q CA -1.123 54.699 55.803 0.032 0.000 0.810 162 Q CB 2.297 31.098 28.738 0.105 0.000 1.374 162 Q HN 0.541 nan 8.270 nan 0.000 0.422 163 A N 1.685 124.609 122.820 0.173 0.000 2.488 163 A HA 0.472 4.792 4.320 -0.000 0.000 0.298 163 A C -2.090 175.542 177.584 0.080 0.000 1.044 163 A CA -0.650 51.481 52.037 0.158 0.000 0.693 163 A CB 1.269 20.316 19.000 0.078 0.000 1.272 163 A HN 0.708 nan 8.150 nan 0.000 0.402 164 Y N 2.748 122.944 120.300 -0.173 0.000 2.537 164 Y HA 0.518 5.067 4.550 -0.000 0.000 0.339 164 Y C -0.640 175.100 175.900 -0.266 0.000 1.066 164 Y CA -0.232 57.543 58.100 -0.542 0.000 1.357 164 Y CB 0.311 38.522 38.460 -0.414 0.000 1.175 164 Y HN 0.480 nan 8.280 nan 0.000 0.525 165 L N 10.427 131.258 121.223 -0.653 0.000 2.462 165 L HA 0.328 4.668 4.340 -0.000 0.000 0.255 165 L C -2.386 174.153 176.870 -0.551 0.000 1.076 165 L CA -2.019 52.549 54.840 -0.453 0.000 0.920 165 L CB 1.498 43.447 42.059 -0.183 0.000 1.214 165 L HN 0.539 nan 8.230 nan 0.000 0.472 166 P HA 0.052 nan 4.420 nan 0.000 0.269 166 P C 0.051 177.212 177.300 -0.232 0.000 1.209 166 P CA -0.033 62.791 63.100 -0.460 0.000 0.776 166 P CB 0.799 32.276 31.700 -0.372 0.000 0.876 167 T N -0.829 113.618 114.554 -0.178 0.000 2.860 167 T HA 0.291 4.641 4.350 -0.000 0.000 0.299 167 T C 0.122 174.783 174.700 -0.064 0.000 1.045 167 T CA -0.512 61.520 62.100 -0.112 0.000 1.071 167 T CB 0.249 69.050 68.868 -0.112 0.000 0.985 167 T HN 0.181 nan 8.240 nan 0.000 0.537 168 V N 3.493 123.388 119.914 -0.031 0.000 2.409 168 V HA 0.294 4.413 4.120 -0.000 0.000 0.290 168 V C -0.075 175.996 176.094 -0.038 0.000 1.017 168 V CA -1.151 61.125 62.300 -0.041 0.000 0.841 168 V CB 0.893 32.706 31.823 -0.016 0.000 1.003 168 V HN 1.159 nan 8.190 nan 0.000 0.426 169 D N 2.683 123.055 120.400 -0.046 0.000 2.390 169 D HA -0.114 4.526 4.640 -0.000 0.000 0.236 169 D C 1.048 177.356 176.300 0.013 0.000 1.189 169 D CA -0.052 53.945 54.000 -0.004 0.000 0.887 169 D CB 0.676 41.472 40.800 -0.006 0.000 1.198 169 D HN 0.474 nan 8.370 nan 0.000 0.444 170 Y N 1.559 121.830 120.300 -0.048 0.000 2.114 170 Y HA -0.281 4.268 4.550 -0.000 0.000 0.282 170 Y C 2.457 178.330 175.900 -0.044 0.000 1.165 170 Y CA 2.530 60.608 58.100 -0.036 0.000 1.148 170 Y CB -0.815 37.630 38.460 -0.026 0.000 0.972 170 Y HN 0.530 nan 8.280 nan 0.000 0.504 171 A N 0.415 123.149 122.820 -0.142 0.000 1.892 171 A HA -0.224 4.096 4.320 -0.000 0.000 0.218 171 A C 2.375 179.799 177.584 -0.267 0.000 1.188 171 A CA 2.357 54.259 52.037 -0.225 0.000 0.631 171 A CB -1.161 17.790 19.000 -0.082 0.000 0.822 171 A HN 0.588 nan 8.150 nan 0.000 0.447 172 I N -1.500 118.918 120.570 -0.252 0.000 2.333 172 I HA -0.211 3.959 4.170 -0.000 0.000 0.246 172 I C 2.616 178.427 176.117 -0.511 0.000 1.106 172 I CA 0.944 62.017 61.300 -0.378 0.000 1.411 172 I CB -0.446 37.302 38.000 -0.421 0.000 1.082 172 I HN 0.502 nan 8.210 nan 0.000 0.420 173 c N 1.034 119.425 118.600 -0.349 0.000 2.422 173 c HA -0.102 4.468 4.570 -0.000 0.000 0.279 173 c C 3.054 177.137 174.090 -0.012 0.000 1.305 173 c CA 1.549 57.794 56.329 -0.141 0.000 1.757 173 c CB -1.046 41.481 42.510 0.028 0.000 1.962 173 c HN 0.627 nan 8.230 nan 0.000 0.499 174 S N 0.382 115.950 115.700 -0.219 0.000 2.593 174 S HA 0.095 4.565 4.470 -0.000 0.000 0.217 174 S C 0.626 175.162 174.600 -0.107 0.000 0.966 174 S CA 0.449 58.531 58.200 -0.197 0.000 0.914 174 S CB -0.575 62.260 63.200 -0.608 0.000 0.776 174 S HN 0.756 nan 8.310 nan 0.000 0.523 175 S N 1.851 117.500 115.700 -0.085 0.000 2.593 175 S HA 0.281 4.750 4.470 -0.000 0.000 0.269 175 S C 1.382 176.027 174.600 0.074 0.000 1.334 175 S CA -0.054 58.135 58.200 -0.019 0.000 1.015 175 S CB 1.078 64.265 63.200 -0.022 0.000 0.912 175 S HN 0.505 nan 8.310 nan 0.000 0.541 176 S N 1.269 117.002 115.700 0.055 0.000 2.400 176 S HA -0.164 4.306 4.470 -0.000 0.000 0.232 176 S C 1.845 176.479 174.600 0.057 0.000 1.025 176 S CA 1.134 59.366 58.200 0.052 0.000 0.993 176 S CB -1.337 61.879 63.200 0.026 0.000 0.808 176 S HN 1.087 nan 8.310 nan 0.000 0.478 177 S N -0.390 115.371 115.700 0.102 0.000 2.481 177 S HA 0.125 4.594 4.470 -0.000 0.000 0.231 177 S C 0.928 175.499 174.600 -0.047 0.000 0.996 177 S CA 0.088 58.315 58.200 0.045 0.000 0.942 177 S CB -0.489 62.763 63.200 0.087 0.000 0.768 177 S HN 0.616 nan 8.310 nan 0.000 0.520 178 Y N -0.747 119.512 120.300 -0.068 0.000 2.812 178 Y HA 0.436 4.986 4.550 -0.000 0.000 0.212 178 Y C 1.538 177.351 175.900 -0.146 0.000 0.996 178 Y CA -0.873 57.163 58.100 -0.106 0.000 1.504 178 Y CB -0.656 37.805 38.460 0.003 0.000 1.086 178 Y HN 0.122 nan 8.280 nan 0.000 0.537 179 W N 0.456 121.886 121.300 0.218 0.000 2.863 179 W HA 0.335 4.995 4.660 -0.000 0.000 0.258 179 W C 1.292 177.868 176.519 0.095 0.000 1.298 179 W CA 1.119 58.548 57.345 0.140 0.000 1.451 179 W CB -0.222 29.336 29.460 0.163 0.000 1.107 179 W HN 0.658 nan 8.180 nan 0.000 0.641 180 G N 0.985 109.945 108.800 0.267 0.000 2.547 180 G HA2 -0.426 3.534 3.960 -0.000 0.000 0.271 180 G HA3 -0.426 3.534 3.960 -0.000 0.000 0.271 180 G C 1.023 176.013 174.900 0.151 0.000 1.209 180 G CA 0.875 46.068 45.100 0.155 0.000 0.959 180 G HN 0.421 nan 8.290 nan 0.000 0.563 181 S N -0.942 114.831 115.700 0.122 0.000 2.603 181 S HA 0.095 4.564 4.470 -0.000 0.000 0.229 181 S C 1.949 176.630 174.600 0.135 0.000 0.972 181 S CA 1.903 60.170 58.200 0.111 0.000 0.935 181 S CB -0.158 63.088 63.200 0.077 0.000 0.769 181 S HN 0.966 nan 8.310 nan 0.000 0.536 182 T N 1.723 116.393 114.554 0.192 0.000 2.915 182 T HA 0.115 4.465 4.350 -0.000 0.000 0.269 182 T C 0.639 175.432 174.700 0.156 0.000 1.071 182 T CA 0.591 62.798 62.100 0.179 0.000 1.132 182 T CB -0.142 68.925 68.868 0.332 0.000 0.878 182 T HN 0.277 nan 8.240 nan 0.000 0.479 183 V N 1.771 121.799 119.914 0.189 0.000 2.539 183 V HA 0.365 4.484 4.120 -0.000 0.000 0.292 183 V C 0.094 176.328 176.094 0.234 0.000 1.045 183 V CA -0.771 61.623 62.300 0.157 0.000 0.945 183 V CB 1.831 33.729 31.823 0.124 0.000 0.993 183 V HN 0.178 nan 8.190 nan 0.000 0.464 184 K N 2.084 122.585 120.400 0.169 0.000 2.258 184 K HA 0.369 4.689 4.320 -0.000 0.000 0.236 184 K C 0.936 177.495 176.600 -0.068 0.000 1.008 184 K CA -0.719 55.629 56.287 0.102 0.000 0.869 184 K CB 1.315 33.802 32.500 -0.021 0.000 1.171 184 K HN 0.617 nan 8.250 nan 0.000 0.447 185 N N 0.348 118.795 118.700 -0.421 0.000 2.520 185 N HA -0.118 4.621 4.740 -0.000 0.000 0.185 185 N C 0.729 176.061 175.510 -0.297 0.000 1.068 185 N CA 0.655 53.317 53.050 -0.647 0.000 0.911 185 N CB 0.228 38.280 38.487 -0.725 0.000 0.961 185 N HN 0.491 nan 8.380 nan 0.000 0.446 186 S N -0.510 115.063 115.700 -0.212 0.000 2.671 186 S HA 0.198 4.668 4.470 -0.000 0.000 0.220 186 S C 0.489 175.061 174.600 -0.047 0.000 0.951 186 S CA -0.249 57.854 58.200 -0.161 0.000 0.932 186 S CB -0.036 63.027 63.200 -0.229 0.000 0.777 186 S HN 0.166 nan 8.310 nan 0.000 0.508 187 M N 0.751 120.327 119.600 -0.041 0.000 2.690 187 M HA 0.586 5.066 4.480 -0.000 0.000 0.302 187 M C -1.365 174.951 176.300 0.027 0.000 1.234 187 M CA -0.840 54.463 55.300 0.005 0.000 0.853 187 M CB 2.519 35.107 32.600 -0.020 0.000 1.748 187 M HN -0.125 nan 8.290 nan 0.000 0.469 188 V N 0.571 120.522 119.914 0.061 0.000 2.656 188 V HA 0.465 4.585 4.120 -0.000 0.000 0.307 188 V C -0.962 175.211 176.094 0.132 0.000 1.051 188 V CA -0.764 61.579 62.300 0.072 0.000 0.893 188 V CB 1.915 33.755 31.823 0.029 0.000 0.999 188 V HN 0.967 nan 8.190 nan 0.000 0.426 189 c N 3.574 122.232 118.600 0.096 0.000 2.391 189 c HA 0.981 5.551 4.570 -0.000 0.000 0.339 189 c C 0.425 174.587 174.090 0.121 0.000 1.205 189 c CA -0.477 55.932 56.329 0.132 0.000 1.937 189 c CB 0.789 43.371 42.510 0.120 0.000 2.341 189 c HN 1.070 nan 8.230 nan 0.000 0.516 190 A N 2.090 125.028 122.820 0.197 0.000 2.517 190 A HA 0.882 5.202 4.320 -0.000 0.000 0.297 190 A C -0.036 177.619 177.584 0.117 0.000 1.050 190 A CA 0.507 52.598 52.037 0.090 0.000 0.694 190 A CB 0.820 19.802 19.000 -0.030 0.000 1.277 190 A HN 2.485 nan 8.150 nan 0.000 0.400 191 G N 0.919 109.735 108.800 0.027 0.000 2.503 191 G HA2 0.457 4.417 3.960 -0.000 0.000 0.235 191 G HA3 0.457 4.417 3.960 -0.000 0.000 0.235 191 G C 1.347 176.296 174.900 0.082 0.000 1.179 191 G CA 1.421 46.540 45.100 0.032 0.000 0.944 191 G HN 2.895 nan 8.290 nan 0.000 0.580 192 G N -0.649 108.200 108.800 0.082 0.000 2.141 192 G HA2 0.001 3.961 3.960 -0.000 0.000 0.231 192 G HA3 0.001 3.961 3.960 -0.000 0.000 0.231 192 G C 0.738 175.653 174.900 0.024 0.000 0.984 192 G CA 1.345 46.487 45.100 0.071 0.000 0.660 192 G HN 2.250 nan 8.290 nan 0.000 0.525 193 D N 0.072 120.487 120.400 0.025 0.000 2.349 193 D HA 0.352 4.992 4.640 -0.000 0.000 0.224 193 D C 1.901 178.202 176.300 0.000 0.000 1.029 193 D CA 0.748 54.756 54.000 0.014 0.000 0.879 193 D CB -0.639 40.176 40.800 0.026 0.000 0.906 193 D HN 1.586 nan 8.370 nan 0.000 0.528 194 G N -0.726 108.070 108.800 -0.006 0.000 2.184 194 G HA2 -0.321 3.638 3.960 -0.000 0.000 0.264 194 G HA3 -0.321 3.638 3.960 -0.000 0.000 0.264 194 G C 0.889 175.791 174.900 0.004 0.000 0.975 194 G CA 0.546 45.639 45.100 -0.012 0.000 0.642 194 G HN 0.406 nan 8.290 nan 0.000 0.536 195 V N -0.599 119.324 119.914 0.015 0.000 3.090 195 V HA 0.362 4.482 4.120 -0.000 0.000 0.237 195 V C 1.334 177.447 176.094 0.032 0.000 1.209 195 V CA 1.221 63.535 62.300 0.023 0.000 1.209 195 V CB 0.291 32.131 31.823 0.028 0.000 0.971 195 V HN 0.325 nan 8.190 nan 0.000 0.477 196 R N 0.656 121.177 120.500 0.035 0.000 2.589 196 R HA 0.731 5.071 4.340 -0.000 0.000 0.293 196 R C -0.599 175.725 176.300 0.041 0.000 0.963 196 R CA 0.340 56.464 56.100 0.040 0.000 0.905 196 R CB 2.057 32.382 30.300 0.042 0.000 1.144 196 R HN 0.518 nan 8.270 nan 0.000 0.459 197 S N -0.268 115.460 115.700 0.046 0.000 2.656 197 S HA 0.435 4.905 4.470 -0.000 0.000 0.265 197 S C -0.538 174.092 174.600 0.050 0.000 1.110 197 S CA -0.904 57.328 58.200 0.054 0.000 0.821 197 S CB 0.727 63.958 63.200 0.051 0.000 1.099 197 S HN 0.690 nan 8.310 nan 0.000 0.471 198 G N -0.725 108.097 108.800 0.037 0.000 2.562 198 G HA2 0.630 4.590 3.960 -0.000 0.000 0.275 198 G HA3 0.630 4.590 3.960 -0.000 0.000 0.275 198 G C -0.326 174.591 174.900 0.028 0.000 1.196 198 G CA -0.269 44.844 45.100 0.021 0.000 0.908 198 G HN 1.215 nan 8.290 nan 0.000 0.524 199 c N -1.370 117.258 118.600 0.047 0.000 3.332 199 c HA 0.532 5.102 4.570 -0.000 0.000 0.329 199 c C -0.657 173.488 174.090 0.091 0.000 1.434 199 c CA -0.716 55.652 56.329 0.065 0.000 1.314 199 c CB 1.217 43.769 42.510 0.069 0.000 1.664 199 c HN 0.809 nan 8.230 nan 0.000 0.457 200 Q N 0.803 120.664 119.800 0.101 0.000 2.310 200 Q HA 0.397 4.737 4.340 -0.000 0.000 0.315 200 Q C 1.044 177.145 176.000 0.169 0.000 1.081 200 Q CA 2.201 58.081 55.803 0.128 0.000 0.981 200 Q CB 0.064 28.872 28.738 0.118 0.000 1.184 200 Q HN 1.512 nan 8.270 nan 0.000 0.389 201 G N 2.330 111.252 108.800 0.204 0.000 2.232 201 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.226 201 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.226 201 G C 0.501 175.608 174.900 0.345 0.000 0.996 201 G CA 0.160 45.442 45.100 0.303 0.000 0.626 201 G HN 0.624 nan 8.290 nan 0.000 0.509 202 D N 1.063 121.594 120.400 0.218 0.000 2.346 202 D HA 0.208 4.848 4.640 -0.000 0.000 0.206 202 D C 1.393 177.770 176.300 0.128 0.000 1.001 202 D CA 0.716 54.821 54.000 0.174 0.000 0.871 202 D CB 0.111 40.971 40.800 0.100 0.000 0.943 202 D HN 0.369 nan 8.370 nan 0.000 0.518 203 S N -0.313 115.462 115.700 0.126 0.000 2.571 203 S HA 0.226 4.696 4.470 -0.000 0.000 0.298 203 S C 1.628 176.222 174.600 -0.009 0.000 1.280 203 S CA 0.903 59.159 58.200 0.094 0.000 1.052 203 S CB 0.702 64.037 63.200 0.225 0.000 0.799 203 S HN 0.484 nan 8.310 nan 0.000 0.501 204 G N 1.962 110.721 108.800 -0.069 0.000 2.245 204 G HA2 -0.228 3.731 3.960 -0.000 0.000 0.264 204 G HA3 -0.228 3.731 3.960 -0.000 0.000 0.264 204 G C 0.484 175.376 174.900 -0.013 0.000 0.985 204 G CA 0.205 45.246 45.100 -0.099 0.000 0.625 204 G HN 1.158 nan 8.290 nan 0.000 0.536 205 G N 0.741 109.563 108.800 0.038 0.000 2.653 205 G HA2 0.594 4.554 3.960 -0.000 0.000 0.265 205 G HA3 0.594 4.554 3.960 -0.000 0.000 0.265 205 G C -1.833 173.077 174.900 0.016 0.000 1.237 205 G CA -0.161 44.969 45.100 0.050 0.000 0.946 205 G HN 0.403 nan 8.290 nan 0.000 0.522 206 P HA 0.345 nan 4.420 nan 0.000 0.282 206 P C -1.183 175.897 177.300 -0.366 0.000 1.259 206 P CA -0.610 62.326 63.100 -0.274 0.000 0.826 206 P CB 2.045 33.431 31.700 -0.524 0.000 1.064 207 L N 3.168 124.144 121.223 -0.411 0.000 2.342 207 L HA 0.384 4.724 4.340 -0.000 0.000 0.276 207 L C -0.501 176.159 176.870 -0.351 0.000 0.997 207 L CA -0.442 54.117 54.840 -0.468 0.000 0.838 207 L CB 0.269 41.817 42.059 -0.852 0.000 1.224 207 L HN 0.346 nan 8.230 nan 0.000 0.416 208 H N 4.373 123.376 119.070 -0.113 0.000 2.604 208 H HA 0.409 4.965 4.556 -0.000 0.000 0.306 208 H C -0.793 174.686 175.328 0.252 0.000 1.075 208 H CA -0.494 55.609 56.048 0.092 0.000 1.357 208 H CB 1.144 30.898 29.762 -0.014 0.000 1.426 208 H HN 0.587 nan 8.280 nan 0.000 0.470 209 c N 4.059 122.892 118.600 0.388 0.000 2.455 209 c HA 0.195 4.765 4.570 -0.000 0.000 0.320 209 c C 0.348 174.539 174.090 0.167 0.000 1.226 209 c CA -0.939 55.515 56.329 0.208 0.000 1.569 209 c CB 1.297 43.693 42.510 -0.191 0.000 2.200 209 c HN 0.642 nan 8.230 nan 0.000 0.491 210 L N 4.194 125.417 121.223 -0.000 0.000 2.325 210 L HA 0.597 4.936 4.340 -0.000 0.000 0.284 210 L C -0.517 176.264 176.870 -0.149 0.000 1.089 210 L CA 0.697 55.355 54.840 -0.303 0.000 0.836 210 L CB 0.304 42.112 42.059 -0.418 0.000 1.184 210 L HN 0.562 nan 8.230 nan 0.000 0.444 211 V N 5.269 125.123 119.914 -0.102 0.000 2.525 211 V HA 0.362 4.482 4.120 -0.000 0.000 0.299 211 V C 0.210 176.285 176.094 -0.031 0.000 1.034 211 V CA -0.956 61.318 62.300 -0.043 0.000 0.863 211 V CB 1.460 33.299 31.823 0.028 0.000 0.999 211 V HN 0.859 nan 8.190 nan 0.000 0.423 212 N N 3.510 122.190 118.700 -0.033 0.000 2.740 212 N HA -0.224 4.516 4.740 -0.000 0.000 0.248 212 N C 1.105 176.591 175.510 -0.039 0.000 1.062 212 N CA 0.562 53.597 53.050 -0.025 0.000 0.704 212 N CB -0.692 37.792 38.487 -0.004 0.000 0.968 212 N HN 1.505 nan 8.380 nan 0.000 0.547 213 G N -0.546 108.211 108.800 -0.071 0.000 2.168 213 G HA2 -0.384 3.576 3.960 -0.000 0.000 0.263 213 G HA3 -0.384 3.576 3.960 -0.000 0.000 0.263 213 G C -0.157 174.682 174.900 -0.101 0.000 0.977 213 G CA 0.911 45.959 45.100 -0.087 0.000 0.659 213 G HN 0.610 nan 8.290 nan 0.000 0.533 214 Q N -0.885 118.858 119.800 -0.095 0.000 2.356 214 Q HA 0.601 4.941 4.340 -0.000 0.000 0.270 214 Q C -1.073 174.902 176.000 -0.041 0.000 1.058 214 Q CA -1.063 54.717 55.803 -0.038 0.000 0.802 214 Q CB 1.259 30.012 28.738 0.025 0.000 1.303 214 Q HN 0.193 nan 8.270 nan 0.000 0.444 215 Y N 1.016 121.390 120.300 0.123 0.000 2.359 215 Y HA 0.491 5.041 4.550 -0.000 0.000 0.334 215 Y C 0.177 176.214 175.900 0.228 0.000 1.058 215 Y CA 0.090 58.316 58.100 0.209 0.000 1.244 215 Y CB 1.455 40.077 38.460 0.270 0.000 1.187 215 Y HN 0.609 nan 8.280 nan 0.000 0.510 216 A N 2.782 125.851 122.820 0.416 0.000 2.413 216 A HA 0.725 5.044 4.320 -0.000 0.000 0.307 216 A C -1.323 176.479 177.584 0.363 0.000 1.087 216 A CA -0.820 51.417 52.037 0.333 0.000 0.750 216 A CB 1.012 20.176 19.000 0.273 0.000 1.296 216 A HN 0.456 nan 8.150 nan 0.000 0.423 217 V N 3.505 123.533 119.914 0.189 0.000 2.356 217 V HA 0.144 4.264 4.120 -0.000 0.000 0.258 217 V C 0.807 176.902 176.094 0.001 0.000 1.065 217 V CA 0.095 62.436 62.300 0.067 0.000 0.935 217 V CB -0.467 31.358 31.823 0.003 0.000 1.061 217 V HN 1.005 nan 8.190 nan 0.000 0.484 218 H N 3.111 122.146 119.070 -0.058 0.000 2.563 218 H HA 0.291 4.846 4.556 -0.000 0.000 0.264 218 H C 1.040 176.317 175.328 -0.085 0.000 0.957 218 H CA 0.683 56.695 56.048 -0.059 0.000 1.173 218 H CB 1.430 31.148 29.762 -0.073 0.000 1.420 218 H HN 0.703 nan 8.280 nan 0.000 0.551 219 G N 0.290 109.063 108.800 -0.045 0.000 2.690 219 G HA2 0.441 4.401 3.960 -0.000 0.000 0.293 219 G HA3 0.441 4.401 3.960 -0.000 0.000 0.293 219 G C -1.510 173.433 174.900 0.071 0.000 1.399 219 G CA -0.360 44.732 45.100 -0.013 0.000 0.890 219 G HN -0.017 nan 8.290 nan 0.000 0.485 220 V N 1.147 121.161 119.914 0.167 0.000 2.407 220 V HA 0.351 4.471 4.120 -0.000 0.000 0.291 220 V C 0.382 176.577 176.094 0.167 0.000 1.018 220 V CA -0.685 61.683 62.300 0.114 0.000 0.842 220 V CB 1.397 33.217 31.823 -0.004 0.000 0.996 220 V HN 0.841 nan 8.190 nan 0.000 0.426 221 T N 3.443 118.096 114.554 0.165 0.000 2.822 221 T HA 0.028 4.378 4.350 -0.000 0.000 0.288 221 T C 1.042 175.672 174.700 -0.116 0.000 0.991 221 T CA 0.926 62.933 62.100 -0.154 0.000 1.176 221 T CB 0.869 69.678 68.868 -0.099 0.000 0.951 221 T HN 0.812 nan 8.240 nan 0.000 0.526 222 S N 2.412 117.965 115.700 -0.246 0.000 2.811 222 S HA 0.480 4.949 4.470 -0.000 0.000 0.237 222 S C -0.106 174.527 174.600 0.055 0.000 1.038 222 S CA -0.351 57.854 58.200 0.009 0.000 0.881 222 S CB 0.195 63.400 63.200 0.008 0.000 0.815 222 S HN 0.693 nan 8.310 nan 0.000 0.582 223 F N 0.876 120.676 119.950 -0.249 0.000 2.713 223 F HA 0.785 5.312 4.527 -0.000 0.000 0.311 223 F C -0.912 174.785 175.800 -0.172 0.000 1.141 223 F CA -1.164 56.708 58.000 -0.214 0.000 0.939 223 F CB 1.289 40.157 39.000 -0.220 0.000 1.325 223 F HN 0.086 nan 8.300 nan 0.000 0.453 224 V N -1.508 118.554 119.914 0.246 0.000 3.156 224 V HA 0.780 4.900 4.120 -0.000 0.000 0.311 224 V C -0.114 176.313 176.094 0.554 0.000 1.208 224 V CA -0.661 61.828 62.300 0.316 0.000 1.063 224 V CB 0.884 32.805 31.823 0.162 0.000 1.098 224 V HN 1.213 nan 8.190 nan 0.000 0.452 225 S N -0.448 115.563 115.700 0.518 0.000 2.579 225 S HA 0.278 4.748 4.470 -0.000 0.000 0.275 225 S C 1.030 175.751 174.600 0.200 0.000 1.345 225 S CA 0.119 58.537 58.200 0.363 0.000 1.031 225 S CB 0.593 63.816 63.200 0.038 0.000 0.892 225 S HN 0.759 nan 8.310 nan 0.000 0.529 226 R N 1.975 122.563 120.500 0.148 0.000 2.189 226 R HA 0.041 4.380 4.340 -0.000 0.000 0.218 226 R C 1.492 177.819 176.300 0.046 0.000 1.074 226 R CA 0.717 56.866 56.100 0.082 0.000 0.991 226 R CB -0.289 30.045 30.300 0.057 0.000 0.883 226 R HN 0.495 nan 8.270 nan 0.000 0.457 227 L N -0.809 120.429 121.223 0.025 0.000 2.291 227 L HA 0.113 4.453 4.340 -0.000 0.000 0.214 227 L C 1.064 177.940 176.870 0.010 0.000 1.120 227 L CA 1.147 55.987 54.840 -0.000 0.000 0.799 227 L CB -0.205 41.832 42.059 -0.037 0.000 0.925 227 L HN 0.308 nan 8.230 nan 0.000 0.446 228 G N -3.948 104.870 108.800 0.030 0.000 2.339 228 G HA2 0.091 4.051 3.960 -0.000 0.000 0.302 228 G HA3 0.091 4.051 3.960 -0.000 0.000 0.302 228 G C 0.021 174.952 174.900 0.052 0.000 1.425 228 G CA -0.338 44.782 45.100 0.035 0.000 0.899 228 G HN -0.166 nan 8.290 nan 0.000 0.619 229 c N 0.183 118.815 118.600 0.052 0.000 2.508 229 c HA 0.103 4.673 4.570 -0.000 0.000 0.280 229 c C 1.410 175.530 174.090 0.051 0.000 1.262 229 c CA 1.058 57.424 56.329 0.060 0.000 1.706 229 c CB -0.861 41.682 42.510 0.055 0.000 2.078 229 c HN 0.776 nan 8.230 nan 0.000 0.480 230 N N 1.329 120.049 118.700 0.034 0.000 2.645 230 N HA 0.328 5.068 4.740 -0.000 0.000 0.233 230 N C -1.282 174.229 175.510 0.001 0.000 1.058 230 N CA 0.274 53.339 53.050 0.024 0.000 0.942 230 N CB 0.679 39.180 38.487 0.023 0.000 1.210 230 N HN 0.238 nan 8.380 nan 0.000 0.512 231 V N 1.461 121.367 119.914 -0.014 0.000 2.540 231 V HA 0.291 4.410 4.120 -0.000 0.000 0.302 231 V C 0.412 176.451 176.094 -0.092 0.000 1.035 231 V CA -0.802 61.463 62.300 -0.059 0.000 0.873 231 V CB 1.801 33.572 31.823 -0.088 0.000 0.992 231 V HN 0.550 nan 8.190 nan 0.000 0.428 232 T N 5.246 119.737 114.554 -0.105 0.000 2.908 232 T HA 0.164 4.513 4.350 -0.000 0.000 0.301 232 T C 0.983 175.537 174.700 -0.244 0.000 1.019 232 T CA 0.368 62.386 62.100 -0.137 0.000 1.152 232 T CB -0.125 68.670 68.868 -0.122 0.000 0.966 232 T HN 0.771 nan 8.240 nan 0.000 0.540 233 R N 0.429 120.744 120.500 -0.307 0.000 3.951 233 R HA -0.129 4.211 4.340 -0.000 0.000 0.352 233 R C -0.372 175.632 176.300 -0.493 0.000 1.178 233 R CA 0.735 56.455 56.100 -0.633 0.000 0.949 233 R CB -0.768 29.028 30.300 -0.840 0.000 1.452 233 R HN 0.396 nan 8.270 nan 0.000 0.540 234 K N 0.396 120.626 120.400 -0.283 0.000 2.954 234 K HA 0.251 4.571 4.320 -0.000 0.000 0.171 234 K C -2.390 174.295 176.600 0.142 0.000 1.079 234 K CA -1.599 54.483 56.287 -0.342 0.000 0.908 234 K CB 1.484 33.705 32.500 -0.464 0.000 1.142 234 K HN 0.071 nan 8.250 nan 0.000 0.613 235 P HA -0.015 nan 4.420 nan 0.000 0.270 235 P C -0.132 177.371 177.300 0.339 0.000 1.227 235 P CA 0.008 63.300 63.100 0.320 0.000 0.788 235 P CB 0.496 32.385 31.700 0.314 0.000 0.926 236 T N 0.747 115.390 114.554 0.149 0.000 2.930 236 T HA 0.201 4.551 4.350 -0.000 0.000 0.306 236 T C 0.260 174.783 174.700 -0.295 0.000 1.045 236 T CA -0.096 61.944 62.100 -0.100 0.000 1.134 236 T CB 0.111 68.881 68.868 -0.163 0.000 0.961 236 T HN 0.105 nan 8.240 nan 0.000 0.545 237 V N 4.307 123.772 119.914 -0.749 0.000 2.435 237 V HA 0.587 4.707 4.120 -0.000 0.000 0.290 237 V C -0.644 174.914 176.094 -0.893 0.000 1.030 237 V CA -0.717 61.065 62.300 -0.864 0.000 0.881 237 V CB 0.859 31.657 31.823 -1.708 0.000 0.983 237 V HN 0.700 nan 8.190 nan 0.000 0.445 238 F N 0.576 120.337 119.950 -0.316 0.000 2.561 238 F HA 0.532 5.059 4.527 -0.000 0.000 0.321 238 F C 0.700 176.421 175.800 -0.131 0.000 1.065 238 F CA -0.860 57.029 58.000 -0.185 0.000 0.934 238 F CB 1.655 40.584 39.000 -0.119 0.000 1.215 238 F HN 0.291 nan 8.300 nan 0.000 0.471 239 T N 1.562 116.173 114.554 0.095 0.000 2.870 239 T HA 0.164 4.514 4.350 -0.000 0.000 0.300 239 T C 0.191 174.958 174.700 0.113 0.000 0.989 239 T CA -0.386 61.746 62.100 0.053 0.000 1.139 239 T CB 0.221 69.052 68.868 -0.062 0.000 0.920 239 T HN 0.463 nan 8.240 nan 0.000 0.537 240 R N 3.756 124.342 120.500 0.142 0.000 2.291 240 R HA 0.197 4.537 4.340 -0.000 0.000 0.333 240 R C 1.030 177.446 176.300 0.192 0.000 1.082 240 R CA -0.254 55.919 56.100 0.122 0.000 0.948 240 R CB -0.160 30.174 30.300 0.058 0.000 1.009 240 R HN 0.519 nan 8.270 nan 0.000 0.460 241 V N 3.044 123.032 119.914 0.123 0.000 2.324 241 V HA -0.308 3.812 4.120 -0.000 0.000 0.250 241 V C 2.189 178.355 176.094 0.121 0.000 1.060 241 V CA 2.337 64.717 62.300 0.133 0.000 1.042 241 V CB -0.514 31.321 31.823 0.019 0.000 0.650 241 V HN 0.947 nan 8.190 nan 0.000 0.450 242 S N 0.852 116.559 115.700 0.013 0.000 2.500 242 S HA -0.050 4.419 4.470 -0.000 0.000 0.239 242 S C 1.779 176.361 174.600 -0.029 0.000 0.989 242 S CA 1.114 59.300 58.200 -0.024 0.000 0.951 242 S CB -0.371 62.797 63.200 -0.053 0.000 0.759 242 S HN 0.610 nan 8.310 nan 0.000 0.523 243 A N -0.338 122.445 122.820 -0.062 0.000 2.218 243 A HA 0.388 4.708 4.320 -0.000 0.000 0.209 243 A C 0.903 178.209 177.584 -0.464 0.000 1.168 243 A CA 0.048 51.911 52.037 -0.290 0.000 0.804 243 A CB -0.355 18.376 19.000 -0.448 0.000 0.834 243 A HN 0.636 nan 8.150 nan 0.000 0.482 244 Y N -1.109 119.229 120.300 0.064 0.000 2.641 244 Y HA 0.263 4.812 4.550 -0.000 0.000 0.248 244 Y C 1.491 177.514 175.900 0.205 0.000 1.170 244 Y CA -0.891 57.314 58.100 0.174 0.000 1.201 244 Y CB 0.301 38.878 38.460 0.196 0.000 1.232 244 Y HN 0.126 nan 8.280 nan 0.000 0.537 245 I N -0.531 120.152 120.570 0.188 0.000 2.163 245 I HA -0.293 3.877 4.170 -0.000 0.000 0.243 245 I C 2.097 178.276 176.117 0.104 0.000 1.085 245 I CA 1.404 62.774 61.300 0.116 0.000 1.347 245 I CB -1.175 36.851 38.000 0.042 0.000 1.044 245 I HN 0.147 nan 8.210 nan 0.000 0.408 246 S N -0.193 115.574 115.700 0.112 0.000 2.368 246 S HA -0.236 4.234 4.470 -0.000 0.000 0.225 246 S C 1.688 176.363 174.600 0.124 0.000 1.030 246 S CA 1.404 59.657 58.200 0.089 0.000 0.999 246 S CB -0.497 62.755 63.200 0.087 0.000 0.844 246 S HN 0.603 nan 8.310 nan 0.000 0.459 247 W N 2.317 123.653 121.300 0.061 0.000 2.355 247 W HA -0.080 4.580 4.660 -0.000 0.000 0.309 247 W C 1.719 178.235 176.519 -0.006 0.000 1.206 247 W CA 1.066 58.449 57.345 0.063 0.000 1.284 247 W CB -0.582 29.014 29.460 0.226 0.000 1.145 247 W HN 0.192 nan 8.180 nan 0.000 0.502 248 I N 1.082 121.658 120.570 0.010 0.000 2.163 248 I HA -0.415 3.754 4.170 -0.000 0.000 0.243 248 I C 2.187 178.068 176.117 -0.393 0.000 1.085 248 I CA 1.742 62.865 61.300 -0.295 0.000 1.347 248 I CB -0.849 37.122 38.000 -0.048 0.000 1.044 248 I HN 0.060 nan 8.210 nan 0.000 0.408 249 N N 1.015 119.581 118.700 -0.222 0.000 2.166 249 N HA -0.154 4.586 4.740 -0.000 0.000 0.186 249 N C 1.539 176.893 175.510 -0.259 0.000 1.019 249 N CA 1.159 54.079 53.050 -0.218 0.000 0.856 249 N CB -0.594 37.823 38.487 -0.116 0.000 0.993 249 N HN 0.397 nan 8.380 nan 0.000 0.426 250 N N 0.615 119.159 118.700 -0.261 0.000 2.188 250 N HA -0.060 4.680 4.740 -0.000 0.000 0.184 250 N C 1.872 177.171 175.510 -0.351 0.000 1.018 250 N CA 0.495 53.396 53.050 -0.249 0.000 0.858 250 N CB -0.327 38.048 38.487 -0.187 0.000 0.989 250 N HN 0.052 nan 8.380 nan 0.000 0.426 251 V N 1.706 121.279 119.914 -0.569 0.000 2.283 251 V HA -0.112 4.007 4.120 -0.000 0.000 0.243 251 V C 2.270 178.000 176.094 -0.607 0.000 1.039 251 V CA 1.095 63.022 62.300 -0.623 0.000 1.016 251 V CB -0.356 30.901 31.823 -0.944 0.000 0.650 251 V HN 0.190 nan 8.190 nan 0.000 0.449 252 I N 0.682 120.777 120.570 -0.793 0.000 2.286 252 I HA -0.212 3.957 4.170 -0.000 0.000 0.248 252 I C 2.507 178.419 176.117 -0.343 0.000 1.115 252 I CA 1.538 62.330 61.300 -0.848 0.000 1.392 252 I CB -0.500 36.978 38.000 -0.870 0.000 1.065 252 I HN 0.294 nan 8.210 nan 0.000 0.418 253 A N -0.816 121.847 122.820 -0.262 0.000 2.119 253 A HA -0.100 4.220 4.320 -0.000 0.000 0.216 253 A C 2.397 179.927 177.584 -0.089 0.000 1.152 253 A CA 1.594 53.549 52.037 -0.136 0.000 0.708 253 A CB -0.281 18.646 19.000 -0.122 0.000 0.805 253 A HN 0.375 nan 8.150 nan 0.000 0.460 254 S N -0.419 115.213 115.700 -0.113 0.000 2.412 254 S HA 0.072 4.541 4.470 -0.000 0.000 0.223 254 S C 1.008 175.607 174.600 -0.001 0.000 1.048 254 S CA -0.194 57.968 58.200 -0.062 0.000 0.954 254 S CB -0.284 62.862 63.200 -0.090 0.000 0.840 254 S HN 0.646 nan 8.310 nan 0.000 0.503 255 N N 0.000 118.722 118.700 0.037 0.000 1.763 255 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 255 N CA 0.000 53.151 53.050 0.169 0.000 0.885 255 N CB 0.000 38.672 38.487 0.309 0.000 1.341 255 N HN 0.000 nan 8.380 nan 0.000 0.667