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 1ela_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 0.000 176.123 176.094 0.049 0.000 1.182 16 V CA 0.000 62.328 62.300 0.046 0.000 1.235 16 V CB 0.000 31.839 31.823 0.026 0.000 1.184 17 V N 3.088 123.033 119.914 0.051 0.000 2.607 17 V HA 0.688 4.807 4.120 -0.000 0.000 0.289 17 V C 1.375 177.500 176.094 0.051 0.000 1.053 17 V CA 0.896 63.225 62.300 0.049 0.000 0.996 17 V CB 1.267 33.117 31.823 0.046 0.000 0.995 17 V HN 1.657 nan 8.190 nan 0.000 0.476 18 G N 3.304 112.134 108.800 0.050 0.000 2.249 18 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.273 18 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.273 18 G C 0.480 175.421 174.900 0.068 0.000 1.036 18 G CA 0.240 45.373 45.100 0.055 0.000 0.824 18 G HN 1.329 nan 8.290 nan 0.000 0.504 19 G N -1.231 107.608 108.800 0.065 0.000 2.532 19 G HA2 0.913 4.872 3.960 -0.000 0.000 0.291 19 G HA3 0.913 4.872 3.960 -0.000 0.000 0.291 19 G C 0.189 175.135 174.900 0.077 0.000 1.349 19 G CA 0.554 45.700 45.100 0.077 0.000 1.038 19 G HN 1.435 nan 8.290 nan 0.000 0.518 20 T N -2.824 111.781 114.554 0.086 0.000 2.896 20 T HA 0.532 4.881 4.350 -0.000 0.000 0.297 20 T C -0.650 174.095 174.700 0.074 0.000 1.108 20 T CA -0.736 61.411 62.100 0.079 0.000 1.004 20 T CB 2.258 71.180 68.868 0.090 0.000 1.159 20 T HN 0.596 nan 8.240 nan 0.000 0.499 21 E N 0.709 120.950 120.200 0.068 0.000 2.360 21 E HA 0.475 4.825 4.350 -0.000 0.000 0.269 21 E C 0.067 176.730 176.600 0.106 0.000 1.022 21 E CA -0.688 55.758 56.400 0.077 0.000 0.887 21 E CB 0.605 30.357 29.700 0.086 0.000 0.990 21 E HN 0.872 nan 8.360 nan 0.000 0.426 22 A N 4.329 127.234 122.820 0.142 0.000 2.322 22 A HA 0.193 4.512 4.320 -0.000 0.000 0.269 22 A C -0.155 177.508 177.584 0.133 0.000 1.094 22 A CA -0.438 51.698 52.037 0.165 0.000 0.807 22 A CB 0.650 19.812 19.000 0.271 0.000 1.047 22 A HN 0.782 nan 8.150 nan 0.000 0.487 23 Q N -0.033 119.753 119.800 -0.022 0.000 2.417 23 Q HA 0.164 4.504 4.340 -0.000 0.000 0.241 23 Q C 0.887 176.778 176.000 -0.182 0.000 1.008 23 Q CA -0.221 55.513 55.803 -0.116 0.000 0.901 23 Q CB 0.683 29.327 28.738 -0.157 0.000 1.259 23 Q HN 0.723 nan 8.270 nan 0.000 0.489 24 R N 1.119 121.435 120.500 -0.307 0.000 2.193 24 R HA -0.133 4.207 4.340 -0.000 0.000 0.229 24 R C 0.767 177.067 176.300 0.001 0.000 1.110 24 R CA 1.426 57.356 56.100 -0.284 0.000 0.988 24 R CB -0.235 29.949 30.300 -0.192 0.000 0.871 24 R HN 0.608 nan 8.270 nan 0.000 0.458 25 N N -0.726 117.932 118.700 -0.069 0.000 2.187 25 N HA 0.075 4.814 4.740 -0.000 0.000 0.212 25 N C 0.708 176.075 175.510 -0.239 0.000 1.152 25 N CA -0.069 52.919 53.050 -0.102 0.000 0.872 25 N CB 0.460 38.847 38.487 -0.166 0.000 1.025 25 N HN -0.138 nan 8.380 nan 0.000 0.514 26 S N -0.346 115.136 115.700 -0.364 0.000 2.383 26 S HA 0.023 4.493 4.470 -0.000 0.000 0.227 26 S C -0.294 173.759 174.600 -0.911 0.000 1.026 26 S CA 0.731 58.452 58.200 -0.797 0.000 0.981 26 S CB -0.189 62.333 63.200 -1.130 0.000 0.818 26 S HN 0.602 nan 8.310 nan 0.000 0.472 27 W N 1.677 122.873 121.300 -0.172 0.000 1.890 27 W HA 0.364 5.024 4.660 -0.000 0.000 0.293 27 W C -2.234 174.264 176.519 -0.035 0.000 0.895 27 W CA -1.540 55.690 57.345 -0.192 0.000 1.968 27 W CB 0.640 29.953 29.460 -0.245 0.000 2.198 27 W HN 0.068 nan 8.180 nan 0.000 0.401 28 P HA -0.127 nan 4.420 nan 0.000 0.237 28 P C 1.341 178.736 177.300 0.158 0.000 1.178 28 P CA 1.284 64.461 63.100 0.128 0.000 0.766 28 P CB 0.329 32.052 31.700 0.039 0.000 0.876 29 S N -2.043 113.775 115.700 0.196 0.000 2.524 29 S HA 0.023 4.493 4.470 -0.000 0.000 0.216 29 S C 1.090 175.811 174.600 0.203 0.000 0.987 29 S CA -0.302 58.010 58.200 0.186 0.000 0.909 29 S CB -0.675 62.640 63.200 0.192 0.000 0.781 29 S HN 0.021 nan 8.310 nan 0.000 0.521 30 Q N 2.059 122.005 119.800 0.243 0.000 2.300 30 Q HA 0.421 4.761 4.340 -0.000 0.000 0.280 30 Q C -0.363 175.805 176.000 0.281 0.000 1.033 30 Q CA 0.008 55.951 55.803 0.233 0.000 0.903 30 Q CB 0.169 29.017 28.738 0.185 0.000 1.195 30 Q HN 0.649 nan 8.270 nan 0.000 0.386 31 I N -0.178 120.563 120.570 0.285 0.000 2.957 31 I HA 0.680 4.850 4.170 -0.000 0.000 0.310 31 I C -0.663 175.686 176.117 0.386 0.000 1.063 31 I CA -0.816 60.652 61.300 0.280 0.000 1.033 31 I CB 2.402 40.487 38.000 0.141 0.000 1.230 31 I HN 0.433 nan 8.210 nan 0.000 0.447 32 S N 3.429 119.258 115.700 0.214 0.000 2.437 32 S HA 0.661 5.131 4.470 -0.000 0.000 0.305 32 S C -0.868 173.762 174.600 0.051 0.000 1.109 32 S CA -0.555 57.718 58.200 0.123 0.000 1.099 32 S CB 0.669 63.727 63.200 -0.237 0.000 1.004 32 S HN 0.700 nan 8.310 nan 0.000 0.475 33 L N 5.902 127.135 121.223 0.017 0.000 2.257 33 L HA 0.523 4.863 4.340 -0.000 0.000 0.290 33 L C -0.465 176.441 176.870 0.060 0.000 1.044 33 L CA 0.448 55.297 54.840 0.014 0.000 0.810 33 L CB 0.931 42.961 42.059 -0.050 0.000 1.193 33 L HN 0.748 nan 8.230 nan 0.000 0.425 34 Q N 4.457 124.375 119.800 0.198 0.000 2.377 34 Q HA 0.485 4.824 4.340 -0.000 0.000 0.271 34 Q C -1.618 174.710 176.000 0.547 0.000 1.077 34 Q CA -0.786 55.185 55.803 0.280 0.000 0.820 34 Q CB 2.529 31.387 28.738 0.200 0.000 1.347 34 Q HN 0.636 nan 8.270 nan 0.000 0.444 35 Y N -1.953 118.568 120.300 0.368 0.000 2.549 35 Y HA 0.626 5.175 4.550 -0.001 0.000 0.339 35 Y C -0.608 175.274 175.900 -0.030 0.000 1.053 35 Y CA -1.524 56.674 58.100 0.164 0.000 1.105 35 Y CB 1.086 39.444 38.460 -0.169 0.000 1.258 35 Y HN 0.505 nan 8.280 nan 0.000 0.478 36 R N 1.710 121.957 120.500 -0.422 0.000 2.347 36 R HA 0.389 4.729 4.340 -0.000 0.000 0.304 36 R C -0.807 175.202 176.300 -0.485 0.000 1.072 36 R CA 0.067 55.565 56.100 -1.003 0.000 0.980 36 R CB 0.439 30.073 30.300 -1.110 0.000 0.986 36 R HN 0.794 nan 8.270 nan 0.000 0.448 37 S N 3.398 118.786 115.700 -0.521 0.000 2.718 37 S HA 0.479 4.948 4.470 -0.000 0.000 0.294 37 S C 0.394 174.840 174.600 -0.256 0.000 1.157 37 S CA 0.313 58.349 58.200 -0.274 0.000 1.121 37 S CB 0.802 63.823 63.200 -0.300 0.000 1.015 37 S HN 1.032 nan 8.310 nan 0.000 0.479 38 G N 4.003 112.685 108.800 -0.197 0.000 2.601 38 G HA2 -0.313 3.646 3.960 -0.000 0.000 0.306 38 G HA3 -0.313 3.646 3.960 -0.000 0.000 0.306 38 G C 1.075 175.846 174.900 -0.214 0.000 1.172 38 G CA 0.647 45.648 45.100 -0.165 0.000 0.966 38 G HN 1.142 nan 8.290 nan 0.000 0.542 39 S N 0.286 115.876 115.700 -0.184 0.000 2.524 39 S HA 0.549 5.018 4.470 -0.000 0.000 0.215 39 S C 1.169 175.637 174.600 -0.220 0.000 0.986 39 S CA 1.175 59.268 58.200 -0.178 0.000 0.911 39 S CB -0.207 62.932 63.200 -0.102 0.000 0.805 39 S HN 0.784 nan 8.310 nan 0.000 0.501 40 S N -0.092 115.450 115.700 -0.263 0.000 2.748 40 S HA 0.656 5.126 4.470 -0.000 0.000 0.299 40 S C -1.400 172.901 174.600 -0.499 0.000 1.119 40 S CA -0.615 57.447 58.200 -0.229 0.000 0.997 40 S CB 0.480 63.610 63.200 -0.117 0.000 1.223 40 S HN 0.484 nan 8.310 nan 0.000 0.541 41 W N 0.458 121.660 121.300 -0.163 0.000 2.739 41 W HA 0.690 5.350 4.660 -0.000 0.000 0.331 41 W C -0.489 175.877 176.519 -0.254 0.000 1.049 41 W CA -0.536 56.684 57.345 -0.208 0.000 1.234 41 W CB 1.358 30.735 29.460 -0.138 0.000 1.404 41 W HN 0.693 nan 8.180 nan 0.000 0.477 42 A N 1.959 124.642 122.820 -0.228 0.000 2.342 42 A HA 0.476 4.796 4.320 -0.000 0.000 0.323 42 A C -1.310 176.206 177.584 -0.114 0.000 1.125 42 A CA -0.812 51.072 52.037 -0.254 0.000 0.785 42 A CB 0.499 19.195 19.000 -0.505 0.000 1.221 42 A HN 0.747 nan 8.150 nan 0.000 0.463 43 H N 1.253 120.295 119.070 -0.047 0.000 2.929 43 H HA 0.311 4.867 4.556 -0.001 0.000 0.317 43 H C 0.972 176.392 175.328 0.153 0.000 1.031 43 H CA 1.714 57.775 56.048 0.022 0.000 1.466 43 H CB 1.076 30.803 29.762 -0.058 0.000 1.482 43 H HN 0.591 nan 8.280 nan 0.000 0.561 44 T N 3.019 117.456 114.554 -0.194 0.000 2.987 44 T HA 0.237 4.587 4.350 -0.000 0.000 0.248 44 T C -0.291 174.298 174.700 -0.185 0.000 0.997 44 T CA 0.462 62.567 62.100 0.008 0.000 1.013 44 T CB 0.194 69.268 68.868 0.343 0.000 1.077 44 T HN 0.606 nan 8.240 nan 0.000 0.483 45 c N 0.294 118.634 118.600 -0.434 0.000 3.239 45 c HA 0.789 5.359 4.570 -0.000 0.000 0.317 45 c C 0.843 174.903 174.090 -0.051 0.000 1.310 45 c CA -1.092 55.138 56.329 -0.165 0.000 1.371 45 c CB 1.254 43.695 42.510 -0.115 0.000 1.714 45 c HN 0.567 nan 8.230 nan 0.000 0.473 46 G N 0.034 108.922 108.800 0.147 0.000 2.543 46 G HA2 0.742 4.701 3.960 -0.000 0.000 0.290 46 G HA3 0.742 4.701 3.960 -0.000 0.000 0.290 46 G C -0.142 174.820 174.900 0.103 0.000 1.310 46 G CA 0.318 45.564 45.100 0.242 0.000 1.025 46 G HN 1.416 nan 8.290 nan 0.000 0.502 47 G N -2.433 106.439 108.800 0.120 0.000 2.506 47 G HA2 0.530 4.489 3.960 -0.000 0.000 0.292 47 G HA3 0.530 4.489 3.960 -0.000 0.000 0.292 47 G C -1.390 173.560 174.900 0.084 0.000 1.425 47 G CA -0.391 44.747 45.100 0.062 0.000 0.788 47 G HN 0.701 nan 8.290 nan 0.000 0.490 48 T N 0.737 115.332 114.554 0.068 0.000 2.841 48 T HA 0.450 4.800 4.350 -0.000 0.000 0.285 48 T C -0.501 174.257 174.700 0.095 0.000 0.991 48 T CA -0.350 61.801 62.100 0.085 0.000 0.966 48 T CB 1.614 70.518 68.868 0.059 0.000 0.962 48 T HN 0.593 nan 8.240 nan 0.000 0.438 49 L N 5.644 126.932 121.223 0.108 0.000 2.418 49 L HA 0.376 4.716 4.340 -0.000 0.000 0.274 49 L C 0.885 177.818 176.870 0.106 0.000 1.135 49 L CA 0.387 55.290 54.840 0.104 0.000 0.870 49 L CB -0.083 42.034 42.059 0.097 0.000 1.154 49 L HN 0.784 nan 8.230 nan 0.000 0.462 50 I N 0.685 121.325 120.570 0.117 0.000 4.323 50 I HA 0.414 4.583 4.170 -0.000 0.000 0.328 50 I C 0.461 176.638 176.117 0.101 0.000 1.310 50 I CA -0.241 61.117 61.300 0.096 0.000 1.186 50 I CB 0.025 38.067 38.000 0.071 0.000 1.130 50 I HN 0.405 nan 8.210 nan 0.000 0.411 51 R N 1.011 121.603 120.500 0.153 0.000 2.817 51 R HA 0.391 4.731 4.340 -0.000 0.000 0.268 51 R C 0.155 176.537 176.300 0.137 0.000 1.027 51 R CA -0.617 55.578 56.100 0.158 0.000 0.928 51 R CB 0.915 31.373 30.300 0.263 0.000 1.228 51 R HN 0.035 nan 8.270 nan 0.000 0.469 52 Q N 0.478 120.340 119.800 0.103 0.000 2.291 52 Q HA -0.143 4.197 4.340 -0.000 0.000 0.206 52 Q C 0.518 176.538 176.000 0.033 0.000 0.976 52 Q CA 1.903 57.743 55.803 0.061 0.000 0.875 52 Q CB 0.003 28.768 28.738 0.045 0.000 0.927 52 Q HN 0.581 nan 8.270 nan 0.000 0.450 53 N N -2.583 116.139 118.700 0.037 0.000 2.241 53 N HA 0.137 4.877 4.740 -0.000 0.000 0.238 53 N C -1.150 174.188 175.510 -0.286 0.000 1.244 53 N CA -0.446 52.535 53.050 -0.115 0.000 0.880 53 N CB 0.544 38.937 38.487 -0.158 0.000 1.179 53 N HN -0.005 nan 8.380 nan 0.000 0.513 54 W N 0.927 122.221 121.300 -0.010 0.000 2.957 54 W HA 0.576 5.235 4.660 -0.001 0.000 0.336 54 W C -1.040 175.474 176.519 -0.009 0.000 1.087 54 W CA -0.722 56.612 57.345 -0.018 0.000 1.235 54 W CB 1.827 31.268 29.460 -0.032 0.000 1.399 54 W HN -0.305 nan 8.180 nan 0.000 0.480 55 V N 4.617 124.663 119.914 0.221 0.000 2.555 55 V HA 0.470 4.589 4.120 -0.000 0.000 0.302 55 V C -0.199 175.982 176.094 0.146 0.000 1.038 55 V CA -1.141 61.242 62.300 0.138 0.000 0.887 55 V CB 1.854 33.713 31.823 0.060 0.000 0.991 55 V HN 0.601 nan 8.190 nan 0.000 0.434 56 M N 4.230 123.891 119.600 0.100 0.000 2.238 56 M HA 0.619 5.098 4.480 -0.000 0.000 0.350 56 M C -0.362 175.948 176.300 0.017 0.000 1.138 56 M CA 0.386 55.728 55.300 0.071 0.000 1.040 56 M CB 1.497 34.136 32.600 0.065 0.000 1.639 56 M HN 0.836 nan 8.290 nan 0.000 0.451 57 T N 2.620 117.157 114.554 -0.029 0.000 2.647 57 T HA 0.801 5.150 4.350 -0.000 0.000 0.295 57 T C -1.541 173.053 174.700 -0.177 0.000 1.126 57 T CA -0.415 61.626 62.100 -0.098 0.000 1.040 57 T CB 1.350 70.142 68.868 -0.126 0.000 1.472 57 T HN 0.819 nan 8.240 nan 0.000 0.500 58 A N 0.428 123.078 122.820 -0.284 0.000 2.327 58 A HA 0.730 5.050 4.320 -0.000 0.000 0.283 58 A C 1.428 178.698 177.584 -0.522 0.000 1.127 58 A CA 0.231 52.015 52.037 -0.423 0.000 0.810 58 A CB 0.344 18.998 19.000 -0.577 0.000 1.066 58 A HN 1.179 nan 8.150 nan 0.000 0.492 59 A N 1.052 123.465 122.820 -0.678 0.000 1.969 59 A HA -0.130 4.190 4.320 -0.000 0.000 0.218 59 A C 1.765 178.907 177.584 -0.737 0.000 1.169 59 A CA 1.680 53.240 52.037 -0.795 0.000 0.635 59 A CB -1.003 17.215 19.000 -1.302 0.000 0.810 59 A HN 1.082 nan 8.150 nan 0.000 0.445 60 H N -1.831 116.809 119.070 -0.718 0.000 2.521 60 H HA -0.086 4.469 4.556 -0.000 0.000 0.286 60 H C 1.759 177.053 175.328 -0.056 0.000 1.034 60 H CA 1.352 57.306 56.048 -0.156 0.000 1.278 60 H CB -0.670 29.111 29.762 0.031 0.000 1.386 60 H HN 0.426 nan 8.280 nan 0.000 0.567 61 c N 1.435 119.808 118.600 -0.379 0.000 2.446 61 c HA -0.007 4.563 4.570 -0.000 0.000 0.279 61 c C 2.437 176.431 174.090 -0.159 0.000 1.366 61 c CA 0.761 56.946 56.329 -0.240 0.000 1.763 61 c CB -0.535 41.768 42.510 -0.345 0.000 1.929 61 c HN 0.678 nan 8.230 nan 0.000 0.509 62 V N -2.849 116.948 119.914 -0.195 0.000 3.121 62 V HA 0.258 4.378 4.120 -0.000 0.000 0.344 62 V C 0.959 177.116 176.094 0.106 0.000 1.390 62 V CA 0.470 62.691 62.300 -0.132 0.000 1.177 62 V CB -0.604 31.038 31.823 -0.301 0.000 1.163 62 V HN 0.209 nan 8.190 nan 0.000 0.484 63 D N 1.698 122.187 120.400 0.148 0.000 2.117 63 D HA -0.048 4.592 4.640 -0.000 0.000 0.197 63 D C 1.218 177.624 176.300 0.178 0.000 0.987 63 D CA 1.046 55.172 54.000 0.210 0.000 0.829 63 D CB 0.108 41.066 40.800 0.263 0.000 0.961 63 D HN 0.485 nan 8.370 nan 0.000 0.460 64 R N 1.114 121.717 120.500 0.172 0.000 2.490 64 R HA 0.155 4.495 4.340 -0.000 0.000 0.280 64 R C 0.228 176.613 176.300 0.140 0.000 1.077 64 R CA 0.057 56.221 56.100 0.107 0.000 1.065 64 R CB 0.670 30.981 30.300 0.018 0.000 1.003 64 R HN 0.017 nan 8.270 nan 0.000 0.470 65 E N 3.888 124.124 120.200 0.060 0.000 1.892 65 E HA 0.086 4.436 4.350 -0.000 0.000 0.271 65 E C -0.431 176.126 176.600 -0.073 0.000 1.146 65 E CA -0.021 56.411 56.400 0.054 0.000 1.096 65 E CB 0.235 29.963 29.700 0.047 0.000 1.155 65 E HN 0.267 nan 8.360 nan 0.000 0.458 66 L N 0.458 121.532 121.223 -0.250 0.000 2.331 66 L HA 0.406 4.745 4.340 -0.000 0.000 0.268 66 L C 0.566 177.092 176.870 -0.573 0.000 1.015 66 L CA -0.951 53.582 54.840 -0.512 0.000 0.807 66 L CB 1.606 43.181 42.059 -0.808 0.000 1.293 66 L HN 0.100 nan 8.230 nan 0.000 0.451 67 T N 1.186 115.510 114.554 -0.385 0.000 2.749 67 T HA 0.448 4.798 4.350 -0.000 0.000 0.295 67 T C -0.671 173.971 174.700 -0.097 0.000 0.936 67 T CA 0.052 62.060 62.100 -0.153 0.000 1.060 67 T CB -0.175 68.661 68.868 -0.053 0.000 0.904 67 T HN 0.079 nan 8.240 nan 0.000 0.500 68 F N 2.859 122.967 119.950 0.263 0.000 2.492 68 F HA 0.670 5.197 4.527 -0.001 0.000 0.327 68 F C 0.699 176.630 175.800 0.217 0.000 1.079 68 F CA -1.244 56.925 58.000 0.282 0.000 0.967 68 F CB 1.651 40.742 39.000 0.153 0.000 1.169 68 F HN 0.453 nan 8.300 nan 0.000 0.472 69 R N 0.258 120.957 120.500 0.331 0.000 2.836 69 R HA 0.922 5.262 4.340 -0.000 0.000 0.269 69 R C -2.344 173.961 176.300 0.008 0.000 1.010 69 R CA -0.954 55.145 56.100 -0.002 0.000 0.930 69 R CB 1.765 31.768 30.300 -0.494 0.000 1.218 69 R HN 0.424 nan 8.270 nan 0.000 0.473 70 V N 1.770 121.660 119.914 -0.040 0.000 2.555 70 V HA 0.438 4.557 4.120 -0.000 0.000 0.302 70 V C -0.741 175.314 176.094 -0.065 0.000 1.038 70 V CA -0.747 61.536 62.300 -0.028 0.000 0.887 70 V CB 2.042 33.853 31.823 -0.019 0.000 0.991 70 V HN 0.575 nan 8.190 nan 0.000 0.434 71 V N 5.768 125.639 119.914 -0.071 0.000 2.357 71 V HA 0.508 4.628 4.120 -0.000 0.000 0.284 71 V C -0.082 175.953 176.094 -0.098 0.000 1.018 71 V CA -0.605 61.599 62.300 -0.160 0.000 0.841 71 V CB 1.680 33.392 31.823 -0.185 0.000 0.991 71 V HN 0.722 nan 8.190 nan 0.000 0.437 72 V N 1.727 121.567 119.914 -0.123 0.000 2.834 72 V HA 0.990 5.110 4.120 -0.000 0.000 0.313 72 V C 0.983 177.051 176.094 -0.043 0.000 1.060 72 V CA 0.109 62.395 62.300 -0.023 0.000 0.989 72 V CB 1.086 32.907 31.823 -0.003 0.000 1.041 72 V HN 1.519 nan 8.190 nan 0.000 0.459 73 G N 1.276 110.116 108.800 0.067 0.000 2.176 73 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.252 73 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.252 73 G C -0.090 174.845 174.900 0.058 0.000 1.024 73 G CA 0.574 45.722 45.100 0.080 0.000 0.755 73 G HN 1.380 nan 8.290 nan 0.000 0.507 74 E N -0.987 119.302 120.200 0.149 0.000 2.266 74 E HA 0.682 5.032 4.350 -0.000 0.000 0.277 74 E C 0.744 177.627 176.600 0.471 0.000 1.018 74 E CA -0.687 55.828 56.400 0.191 0.000 0.840 74 E CB 0.899 30.626 29.700 0.046 0.000 1.082 74 E HN 0.384 nan 8.360 nan 0.000 0.395 75 H N 2.504 121.747 119.070 0.288 0.000 2.089 75 H HA 0.334 4.890 4.556 -0.000 0.000 0.206 75 H C -0.587 174.981 175.328 0.400 0.000 0.872 75 H CA 0.052 56.307 56.048 0.345 0.000 0.979 75 H CB 0.508 30.362 29.762 0.153 0.000 1.266 75 H HN 0.401 nan 8.280 nan 0.000 0.389 76 N N 1.329 120.089 118.700 0.101 0.000 2.446 76 N HA 0.106 4.846 4.740 -0.000 0.000 0.265 76 N C 0.689 176.192 175.510 -0.012 0.000 0.975 76 N CA -0.081 52.989 53.050 0.033 0.000 0.928 76 N CB 1.216 39.733 38.487 0.049 0.000 1.160 76 N HN 0.378 nan 8.380 nan 0.000 0.495 77 L N 2.480 123.639 121.223 -0.106 0.000 2.131 77 L HA -0.096 4.244 4.340 -0.000 0.000 0.210 77 L C 1.069 177.891 176.870 -0.081 0.000 1.092 77 L CA 0.936 55.653 54.840 -0.206 0.000 0.759 77 L CB -0.101 41.769 42.059 -0.314 0.000 0.903 77 L HN 0.510 nan 8.230 nan 0.000 0.435 78 N N -0.140 118.539 118.700 -0.035 0.000 2.230 78 N HA 0.042 4.782 4.740 -0.000 0.000 0.202 78 N C -0.096 175.419 175.510 0.007 0.000 1.119 78 N CA 0.113 53.157 53.050 -0.010 0.000 0.851 78 N CB 0.615 39.100 38.487 -0.003 0.000 0.990 78 N HN 0.541 nan 8.380 nan 0.000 0.497 79 Q N -0.549 119.260 119.800 0.015 0.000 2.418 79 Q HA 0.303 4.643 4.340 -0.000 0.000 0.282 79 Q C -1.454 174.566 176.000 0.034 0.000 1.044 79 Q CA -0.918 54.900 55.803 0.025 0.000 0.813 79 Q CB 1.101 29.857 28.738 0.029 0.000 1.428 79 Q HN -0.205 nan 8.270 nan 0.000 0.402 80 N N 1.221 119.941 118.700 0.033 0.000 2.452 80 N HA 0.043 4.783 4.740 -0.000 0.000 0.266 80 N C -0.503 175.019 175.510 0.021 0.000 1.209 80 N CA 0.527 53.598 53.050 0.035 0.000 0.929 80 N CB 0.564 39.070 38.487 0.031 0.000 1.063 80 N HN 0.729 nan 8.380 nan 0.000 0.472 81 N N 2.098 120.802 118.700 0.007 0.000 2.356 81 N HA 0.164 4.903 4.740 -0.000 0.000 0.178 81 N C 0.790 176.251 175.510 -0.081 0.000 1.075 81 N CA 0.458 53.495 53.050 -0.023 0.000 0.889 81 N CB 0.355 38.834 38.487 -0.014 0.000 0.999 81 N HN 0.741 nan 8.380 nan 0.000 0.464 82 G N 0.348 109.109 108.800 -0.066 0.000 2.162 82 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.260 82 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.260 82 G C 0.826 175.640 174.900 -0.143 0.000 0.976 82 G CA 1.096 46.150 45.100 -0.078 0.000 0.655 82 G HN 0.473 nan 8.290 nan 0.000 0.533 83 T N -2.643 111.788 114.554 -0.206 0.000 3.058 83 T HA 0.480 4.830 4.350 -0.000 0.000 0.278 83 T C 0.370 174.961 174.700 -0.182 0.000 0.974 83 T CA 0.559 62.491 62.100 -0.280 0.000 0.893 83 T CB 0.852 69.322 68.868 -0.663 0.000 1.138 83 T HN 0.318 nan 8.240 nan 0.000 0.529 84 E N 1.937 122.018 120.200 -0.199 0.000 2.366 84 E HA 0.527 4.877 4.350 -0.000 0.000 0.266 84 E C -0.333 176.021 176.600 -0.409 0.000 1.051 84 E CA -0.113 56.071 56.400 -0.360 0.000 0.884 84 E CB 0.686 30.043 29.700 -0.571 0.000 1.006 84 E HN 0.452 nan 8.360 nan 0.000 0.417 85 Q N 1.485 121.005 119.800 -0.466 0.000 2.356 85 Q HA 0.431 4.770 4.340 -0.000 0.000 0.270 85 Q C -1.356 174.367 176.000 -0.461 0.000 1.058 85 Q CA -0.747 54.858 55.803 -0.331 0.000 0.802 85 Q CB 1.724 30.381 28.738 -0.136 0.000 1.303 85 Q HN 0.505 nan 8.270 nan 0.000 0.444 86 Y N 0.534 120.778 120.300 -0.093 0.000 2.328 86 Y HA 0.610 5.160 4.550 -0.001 0.000 0.336 86 Y C -0.463 175.355 175.900 -0.136 0.000 0.960 86 Y CA -0.915 57.094 58.100 -0.152 0.000 1.134 86 Y CB 1.818 40.152 38.460 -0.210 0.000 1.166 86 Y HN 0.349 nan 8.280 nan 0.000 0.464 87 V N 2.713 122.619 119.914 -0.013 0.000 2.841 87 V HA 0.851 4.971 4.120 -0.000 0.000 0.310 87 V C -0.034 176.031 176.094 -0.048 0.000 1.090 87 V CA -0.590 61.691 62.300 -0.032 0.000 0.930 87 V CB 1.935 33.735 31.823 -0.038 0.000 1.014 87 V HN 0.884 nan 8.190 nan 0.000 0.425 88 G N 3.922 112.703 108.800 -0.033 0.000 2.527 88 G HA2 0.470 4.430 3.960 -0.000 0.000 0.248 88 G HA3 0.470 4.430 3.960 -0.000 0.000 0.248 88 G C -0.532 174.367 174.900 -0.003 0.000 1.231 88 G CA -0.321 44.778 45.100 -0.003 0.000 0.838 88 G HN 0.869 nan 8.290 nan 0.000 0.570 89 V N 1.611 121.552 119.914 0.045 0.000 2.432 89 V HA 0.128 4.248 4.120 -0.000 0.000 0.271 89 V C 1.180 177.283 176.094 0.015 0.000 1.046 89 V CA -0.015 62.299 62.300 0.022 0.000 0.945 89 V CB 1.245 33.123 31.823 0.093 0.000 0.992 89 V HN 1.002 nan 8.190 nan 0.000 0.471 90 Q N 4.452 124.220 119.800 -0.053 0.000 2.349 90 Q HA 0.172 4.512 4.340 -0.000 0.000 0.209 90 Q C 0.695 176.669 176.000 -0.043 0.000 0.920 90 Q CA 0.684 56.458 55.803 -0.049 0.000 0.901 90 Q CB 0.537 29.221 28.738 -0.090 0.000 1.021 90 Q HN 0.670 nan 8.270 nan 0.000 0.519 91 K N 0.511 120.864 120.400 -0.078 0.000 2.535 91 K HA 0.407 4.727 4.320 -0.000 0.000 0.251 91 K C -1.749 174.846 176.600 -0.008 0.000 0.942 91 K CA -0.463 55.804 56.287 -0.033 0.000 0.798 91 K CB 1.540 34.008 32.500 -0.055 0.000 1.267 91 K HN 0.068 nan 8.250 nan 0.000 0.434 92 I N 3.913 124.515 120.570 0.053 0.000 2.378 92 I HA 0.326 4.496 4.170 -0.000 0.000 0.291 92 I C -0.744 175.449 176.117 0.126 0.000 0.992 92 I CA -1.163 60.182 61.300 0.076 0.000 1.154 92 I CB 2.010 40.047 38.000 0.062 0.000 1.315 92 I HN 0.226 nan 8.210 nan 0.000 0.448 93 V N 7.219 127.241 119.914 0.180 0.000 2.325 93 V HA 0.282 4.402 4.120 -0.000 0.000 0.280 93 V C 0.002 176.268 176.094 0.287 0.000 1.016 93 V CA -0.672 61.758 62.300 0.217 0.000 0.818 93 V CB 1.587 33.530 31.823 0.200 0.000 1.019 93 V HN 0.537 nan 8.190 nan 0.000 0.434 94 V N 2.794 122.853 119.914 0.242 0.000 2.837 94 V HA 0.601 4.721 4.120 -0.000 0.000 0.310 94 V C 0.216 176.465 176.094 0.258 0.000 1.059 94 V CA -0.566 61.865 62.300 0.218 0.000 1.004 94 V CB 1.475 33.363 31.823 0.107 0.000 1.045 94 V HN 0.901 nan 8.190 nan 0.000 0.465 95 H N 4.958 124.005 119.070 -0.038 0.000 3.034 95 H HA 0.241 4.797 4.556 -0.000 0.000 0.324 95 H C -1.845 173.455 175.328 -0.047 0.000 1.015 95 H CA -0.154 55.696 56.048 -0.330 0.000 1.429 95 H CB 1.305 30.709 29.762 -0.596 0.000 1.429 95 H HN 0.581 nan 8.280 nan 0.000 0.585 96 P HA -0.229 nan 4.420 nan 0.000 0.217 96 P C 0.275 177.659 177.300 0.140 0.000 1.148 96 P CA 1.392 64.428 63.100 -0.106 0.000 0.834 96 P CB 0.129 31.659 31.700 -0.283 0.000 0.783 97 Y N -3.274 117.025 120.300 -0.003 0.000 2.466 97 Y HA 0.110 4.660 4.550 -0.000 0.000 0.272 97 Y C 1.036 176.880 175.900 -0.093 0.000 1.169 97 Y CA -1.541 56.422 58.100 -0.228 0.000 1.285 97 Y CB -1.162 36.771 38.460 -0.878 0.000 1.078 97 Y HN 0.107 nan 8.280 nan 0.000 0.523 98 W N 3.028 124.406 121.300 0.130 0.000 2.264 98 W HA 0.066 4.726 4.660 -0.001 0.000 0.331 98 W C -0.539 176.029 176.519 0.081 0.000 1.364 98 W CA 0.343 57.764 57.345 0.127 0.000 1.253 98 W CB 0.361 29.881 29.460 0.102 0.000 1.215 98 W HN 0.124 nan 8.180 nan 0.000 0.561 99 N N 4.043 122.252 118.700 -0.818 0.000 2.491 99 N HA 0.065 4.805 4.740 -0.000 0.000 0.274 99 N C 0.561 175.268 175.510 -1.339 0.000 1.023 99 N CA -0.327 52.230 53.050 -0.820 0.000 0.902 99 N CB 1.403 39.650 38.487 -0.400 0.000 1.267 99 N HN 0.317 nan 8.380 nan 0.000 0.503 100 T N 1.447 115.350 114.554 -1.085 0.000 2.778 100 T HA -0.142 4.207 4.350 -0.000 0.000 0.269 100 T C 0.581 175.065 174.700 -0.361 0.000 1.050 100 T CA 1.227 62.972 62.100 -0.593 0.000 1.137 100 T CB -0.099 68.693 68.868 -0.126 0.000 0.860 100 T HN 0.575 nan 8.240 nan 0.000 0.468 101 D N 0.754 120.963 120.400 -0.319 0.000 2.363 101 D HA 0.055 4.694 4.640 -0.000 0.000 0.226 101 D C 0.329 176.498 176.300 -0.217 0.000 1.020 101 D CA 0.596 54.472 54.000 -0.207 0.000 0.892 101 D CB 0.073 40.780 40.800 -0.156 0.000 0.900 101 D HN 0.326 nan 8.370 nan 0.000 0.531 102 D N 0.109 120.324 120.400 -0.309 0.000 2.472 102 D HA 0.006 4.646 4.640 -0.000 0.000 0.248 102 D C 0.752 176.898 176.300 -0.256 0.000 1.271 102 D CA -0.367 53.489 54.000 -0.240 0.000 0.888 102 D CB 0.746 41.439 40.800 -0.178 0.000 1.337 102 D HN -0.254 nan 8.370 nan 0.000 0.526 103 V N 2.701 122.498 119.914 -0.195 0.000 2.720 103 V HA -0.092 4.028 4.120 -0.000 0.000 0.256 103 V C 2.003 178.066 176.094 -0.052 0.000 1.082 103 V CA 2.394 64.709 62.300 0.025 0.000 1.101 103 V CB -0.204 31.635 31.823 0.026 0.000 0.693 103 V HN 0.555 nan 8.190 nan 0.000 0.479 104 A N -0.498 122.192 122.820 -0.217 0.000 2.119 104 A HA 0.165 4.485 4.320 -0.000 0.000 0.217 104 A C 2.286 179.862 177.584 -0.014 0.000 1.153 104 A CA 1.364 53.304 52.037 -0.162 0.000 0.692 104 A CB -0.556 18.329 19.000 -0.192 0.000 0.799 104 A HN 0.754 nan 8.150 nan 0.000 0.458 105 A N -1.224 121.595 122.820 -0.002 0.000 2.119 105 A HA 0.422 4.742 4.320 -0.000 0.000 0.217 105 A C 1.625 179.240 177.584 0.051 0.000 1.153 105 A CA 1.571 53.639 52.037 0.052 0.000 0.692 105 A CB -0.870 18.176 19.000 0.076 0.000 0.799 105 A HN 2.031 nan 8.150 nan 0.000 0.458 106 G N -2.481 106.370 108.800 0.085 0.000 2.512 106 G HA2 -0.038 3.921 3.960 -0.000 0.000 0.210 106 G HA3 -0.038 3.921 3.960 -0.000 0.000 0.210 106 G C 0.143 175.124 174.900 0.135 0.000 1.295 106 G CA -0.052 45.026 45.100 -0.036 0.000 0.934 106 G HN 1.109 nan 8.290 nan 0.000 0.554 107 Y N -1.376 118.981 120.300 0.095 0.000 4.079 107 Y HA -0.163 4.387 4.550 -0.001 0.000 0.223 107 Y C 0.857 176.684 175.900 -0.121 0.000 1.155 107 Y CA 1.050 59.063 58.100 -0.145 0.000 1.805 107 Y CB -1.723 36.706 38.460 -0.050 0.000 1.571 107 Y HN 0.732 nan 8.280 nan 0.000 0.654 108 D N 1.673 122.034 120.400 -0.065 0.000 2.508 108 D HA 0.480 5.120 4.640 -0.000 0.000 0.224 108 D C -0.084 175.949 176.300 -0.445 0.000 1.171 108 D CA 0.359 54.130 54.000 -0.381 0.000 1.006 108 D CB -0.271 40.418 40.800 -0.185 0.000 1.073 108 D HN 0.467 nan 8.370 nan 0.000 0.513 109 I N 0.927 121.209 120.570 -0.481 0.000 2.787 109 I HA 0.620 4.790 4.170 -0.000 0.000 0.294 109 I C -1.983 174.014 176.117 -0.201 0.000 1.365 109 I CA -0.518 60.566 61.300 -0.362 0.000 1.029 109 I CB 1.670 39.379 38.000 -0.484 0.000 1.313 109 I HN 0.258 nan 8.210 nan 0.000 0.431 110 A N 7.198 129.987 122.820 -0.052 0.000 2.572 110 A HA 0.846 5.166 4.320 -0.000 0.000 0.295 110 A C -2.126 175.552 177.584 0.157 0.000 1.072 110 A CA -0.563 51.530 52.037 0.093 0.000 0.691 110 A CB 1.856 20.821 19.000 -0.058 0.000 1.291 110 A HN 0.611 nan 8.150 nan 0.000 0.404 111 L N 1.486 122.850 121.223 0.235 0.000 2.362 111 L HA 0.599 4.939 4.340 -0.000 0.000 0.275 111 L C -1.075 175.974 176.870 0.299 0.000 0.998 111 L CA -0.503 54.494 54.840 0.261 0.000 0.820 111 L CB 1.714 43.889 42.059 0.193 0.000 1.270 111 L HN 0.596 nan 8.230 nan 0.000 0.415 112 L N 3.186 124.548 121.223 0.232 0.000 2.325 112 L HA 0.571 4.911 4.340 -0.000 0.000 0.281 112 L C -0.166 176.576 176.870 -0.213 0.000 1.004 112 L CA -0.577 54.277 54.840 0.024 0.000 0.823 112 L CB 1.855 43.890 42.059 -0.040 0.000 1.236 112 L HN 0.583 nan 8.230 nan 0.000 0.415 113 R N 3.311 123.460 120.500 -0.584 0.000 2.265 113 R HA 0.537 4.877 4.340 -0.000 0.000 0.314 113 R C -0.770 175.228 176.300 -0.505 0.000 1.053 113 R CA -0.423 55.034 56.100 -1.073 0.000 0.931 113 R CB 0.701 30.300 30.300 -1.169 0.000 1.024 113 R HN 0.598 nan 8.270 nan 0.000 0.457 114 L N 3.776 124.734 121.223 -0.441 0.000 2.399 114 L HA 0.292 4.632 4.340 -0.000 0.000 0.266 114 L C 1.423 178.177 176.870 -0.192 0.000 1.114 114 L CA -0.382 54.319 54.840 -0.232 0.000 0.804 114 L CB 1.433 43.391 42.059 -0.169 0.000 1.146 114 L HN 0.845 nan 8.230 nan 0.000 0.451 115 A N 2.059 124.811 122.820 -0.113 0.000 1.969 115 A HA -0.067 4.252 4.320 -0.000 0.000 0.218 115 A C 0.747 178.288 177.584 -0.072 0.000 1.169 115 A CA 1.250 53.239 52.037 -0.080 0.000 0.635 115 A CB -0.086 18.889 19.000 -0.042 0.000 0.810 115 A HN 0.801 nan 8.150 nan 0.000 0.445 116 Q N -1.761 117.998 119.800 -0.068 0.000 2.484 116 Q HA 0.556 4.896 4.340 -0.000 0.000 0.285 116 Q C -0.787 175.179 176.000 -0.056 0.000 1.097 116 Q CA -0.452 55.320 55.803 -0.051 0.000 0.802 116 Q CB 1.868 30.588 28.738 -0.030 0.000 1.444 116 Q HN 0.129 nan 8.270 nan 0.000 0.429 117 S N 0.769 116.447 115.700 -0.037 0.000 2.505 117 S HA 0.322 4.792 4.470 -0.000 0.000 0.276 117 S C -0.070 174.522 174.600 -0.013 0.000 1.274 117 S CA -0.661 57.525 58.200 -0.022 0.000 1.053 117 S CB 0.121 63.318 63.200 -0.006 0.000 0.919 117 S HN 0.423 nan 8.310 nan 0.000 0.490 118 V N 2.872 122.781 119.914 -0.009 0.000 3.003 118 V HA 0.504 4.624 4.120 -0.000 0.000 0.305 118 V C 0.360 176.459 176.094 0.008 0.000 1.078 118 V CA -0.586 61.711 62.300 -0.004 0.000 1.083 118 V CB 0.651 32.471 31.823 -0.004 0.000 1.039 118 V HN 0.689 nan 8.190 nan 0.000 0.481 119 T N 5.360 119.920 114.554 0.009 0.000 2.817 119 T HA 0.545 4.895 4.350 -0.000 0.000 0.293 119 T C -0.030 174.685 174.700 0.024 0.000 0.964 119 T CA -0.257 61.852 62.100 0.016 0.000 1.085 119 T CB 0.636 69.514 68.868 0.016 0.000 0.921 119 T HN 0.597 nan 8.240 nan 0.000 0.502 120 L N 4.358 125.595 121.223 0.023 0.000 2.350 120 L HA 0.531 4.871 4.340 -0.000 0.000 0.275 120 L C 0.498 177.378 176.870 0.017 0.000 1.099 120 L CA -0.614 54.240 54.840 0.024 0.000 0.808 120 L CB 0.556 42.627 42.059 0.019 0.000 1.149 120 L HN 0.823 nan 8.230 nan 0.000 0.442 121 N N -1.270 117.437 118.700 0.011 0.000 3.517 121 N HA 0.090 4.830 4.740 -0.000 0.000 0.329 121 N C 0.103 175.550 175.510 -0.105 0.000 1.569 121 N CA -0.202 52.836 53.050 -0.020 0.000 0.852 121 N CB 0.335 38.845 38.487 0.038 0.000 1.955 121 N HN 0.311 nan 8.380 nan 0.000 0.555 122 S N -2.122 113.412 115.700 -0.277 0.000 2.555 122 S HA 0.012 4.481 4.470 -0.000 0.000 0.230 122 S C 0.311 174.570 174.600 -0.570 0.000 0.978 122 S CA 0.457 58.388 58.200 -0.448 0.000 0.934 122 S CB -0.775 62.086 63.200 -0.564 0.000 0.766 122 S HN 0.532 nan 8.310 nan 0.000 0.533 123 Y N 0.642 120.933 120.300 -0.015 0.000 2.458 123 Y HA 0.501 5.050 4.550 -0.000 0.000 0.254 123 Y C 0.367 176.279 175.900 0.020 0.000 1.120 123 Y CA -0.579 57.519 58.100 -0.002 0.000 1.282 123 Y CB 0.574 39.033 38.460 -0.001 0.000 1.109 123 Y HN 0.126 nan 8.280 nan 0.000 0.526 124 V N 2.185 122.168 119.914 0.114 0.000 2.398 124 V HA 0.401 4.520 4.120 -0.000 0.000 0.282 124 V C -0.716 175.410 176.094 0.054 0.000 1.014 124 V CA -0.717 61.639 62.300 0.093 0.000 0.838 124 V CB 1.226 33.099 31.823 0.083 0.000 1.018 124 V HN 0.007 nan 8.190 nan 0.000 0.432 125 Q N 3.232 123.069 119.800 0.062 0.000 2.456 125 Q HA 0.630 4.970 4.340 -0.000 0.000 0.283 125 Q C -0.930 175.114 176.000 0.074 0.000 1.084 125 Q CA -0.783 55.050 55.803 0.050 0.000 0.801 125 Q CB 3.332 32.090 28.738 0.032 0.000 1.434 125 Q HN 0.573 nan 8.270 nan 0.000 0.419 126 L N 0.581 121.844 121.223 0.067 0.000 2.417 126 L HA 0.443 4.783 4.340 -0.000 0.000 0.268 126 L C 1.033 177.961 176.870 0.096 0.000 1.158 126 L CA -0.531 54.357 54.840 0.080 0.000 0.819 126 L CB 0.352 42.450 42.059 0.066 0.000 1.112 126 L HN 0.648 nan 8.230 nan 0.000 0.458 127 G N 1.732 110.597 108.800 0.109 0.000 2.442 127 G HA2 0.385 4.344 3.960 -0.000 0.000 0.249 127 G HA3 0.385 4.344 3.960 -0.000 0.000 0.249 127 G C -0.372 174.589 174.900 0.102 0.000 1.263 127 G CA -0.406 44.772 45.100 0.130 0.000 0.846 127 G HN 0.330 nan 8.290 nan 0.000 0.555 128 V N 3.454 123.439 119.914 0.119 0.000 2.406 128 V HA 0.245 4.364 4.120 -0.000 0.000 0.272 128 V C 0.532 176.665 176.094 0.065 0.000 1.043 128 V CA -0.341 62.013 62.300 0.089 0.000 0.915 128 V CB 0.879 32.768 31.823 0.110 0.000 0.988 128 V HN 0.481 nan 8.190 nan 0.000 0.466 129 L N 7.756 128.993 121.223 0.023 0.000 2.357 129 L HA 0.494 4.834 4.340 -0.000 0.000 0.273 129 L C -1.774 175.056 176.870 -0.066 0.000 1.080 129 L CA -1.713 53.112 54.840 -0.024 0.000 0.803 129 L CB 1.410 43.459 42.059 -0.016 0.000 1.174 129 L HN 0.450 nan 8.230 nan 0.000 0.443 130 P HA 0.115 nan 4.420 nan 0.000 0.272 130 P C -0.897 176.348 177.300 -0.091 0.000 1.240 130 P CA -0.560 62.418 63.100 -0.204 0.000 0.791 130 P CB 0.507 31.870 31.700 -0.562 0.000 0.978 131 R N 0.361 120.835 120.500 -0.043 0.000 2.594 131 R HA 0.344 4.684 4.340 -0.000 0.000 0.272 131 R C 0.384 176.667 176.300 -0.029 0.000 1.074 131 R CA -0.364 55.722 56.100 -0.023 0.000 1.105 131 R CB -0.527 29.771 30.300 -0.004 0.000 1.008 131 R HN 0.617 nan 8.270 nan 0.000 0.472 132 A N 1.073 123.879 122.820 -0.023 0.000 2.584 132 A HA 0.316 4.636 4.320 -0.000 0.000 0.239 132 A C 1.422 178.990 177.584 -0.026 0.000 1.043 132 A CA 1.014 53.036 52.037 -0.025 0.000 0.756 132 A CB -0.496 18.492 19.000 -0.019 0.000 0.963 132 A HN 0.943 nan 8.150 nan 0.000 0.511 133 G N 1.948 110.726 108.800 -0.036 0.000 2.199 133 G HA2 -0.231 3.728 3.960 -0.000 0.000 0.254 133 G HA3 -0.231 3.728 3.960 -0.000 0.000 0.254 133 G C 0.508 175.398 174.900 -0.016 0.000 0.982 133 G CA 0.553 45.632 45.100 -0.035 0.000 0.632 133 G HN 1.323 nan 8.290 nan 0.000 0.529 134 T N 2.612 117.167 114.554 0.002 0.000 2.867 134 T HA 0.462 4.812 4.350 -0.000 0.000 0.297 134 T C 0.423 175.158 174.700 0.058 0.000 0.989 134 T CA 0.411 62.535 62.100 0.040 0.000 1.159 134 T CB 0.978 69.895 68.868 0.082 0.000 0.928 134 T HN 0.261 nan 8.240 nan 0.000 0.538 135 I N 4.126 124.721 120.570 0.041 0.000 2.433 135 I HA 0.372 4.542 4.170 -0.000 0.000 0.292 135 I C 0.197 176.325 176.117 0.020 0.000 1.001 135 I CA -0.934 60.384 61.300 0.030 0.000 1.119 135 I CB 1.480 39.483 38.000 0.004 0.000 1.289 135 I HN 0.496 nan 8.210 nan 0.000 0.438 136 L N 4.434 125.657 121.223 -0.001 0.000 2.350 136 L HA 0.530 4.870 4.340 -0.000 0.000 0.275 136 L C 0.879 177.727 176.870 -0.036 0.000 1.099 136 L CA -0.442 54.367 54.840 -0.051 0.000 0.808 136 L CB 1.176 43.161 42.059 -0.123 0.000 1.149 136 L HN 0.719 nan 8.230 nan 0.000 0.442 137 A N 2.468 125.264 122.820 -0.040 0.000 2.366 137 A HA 0.139 4.459 4.320 -0.000 0.000 0.249 137 A C 0.068 177.631 177.584 -0.036 0.000 1.084 137 A CA -0.340 51.681 52.037 -0.028 0.000 0.794 137 A CB 0.045 19.031 19.000 -0.024 0.000 1.034 137 A HN 0.792 nan 8.150 nan 0.000 0.491 138 N N 0.281 118.964 118.700 -0.029 0.000 2.395 138 N HA -0.046 4.693 4.740 -0.000 0.000 0.246 138 N C 0.476 175.963 175.510 -0.037 0.000 1.246 138 N CA 1.439 54.468 53.050 -0.036 0.000 0.879 138 N CB -0.085 38.382 38.487 -0.033 0.000 1.098 138 N HN 0.779 nan 8.380 nan 0.000 0.444 139 N N 0.061 118.733 118.700 -0.047 0.000 2.725 139 N HA -0.224 4.515 4.740 -0.000 0.000 0.249 139 N C -1.334 174.143 175.510 -0.054 0.000 1.103 139 N CA 0.895 53.916 53.050 -0.048 0.000 0.707 139 N CB -0.979 37.499 38.487 -0.016 0.000 1.043 139 N HN 0.431 nan 8.380 nan 0.000 0.553 140 S N 1.096 116.748 115.700 -0.080 0.000 2.564 140 S HA 0.247 4.716 4.470 -0.000 0.000 0.278 140 S C -2.203 172.329 174.600 -0.112 0.000 1.333 140 S CA -0.697 57.453 58.200 -0.083 0.000 1.048 140 S CB 0.982 64.113 63.200 -0.115 0.000 0.900 140 S HN 0.195 nan 8.310 nan 0.000 0.505 141 P HA 0.266 nan 4.420 nan 0.000 0.276 141 P C -0.958 176.330 177.300 -0.019 0.000 1.264 141 P CA -0.144 62.969 63.100 0.022 0.000 0.769 141 P CB -0.113 31.748 31.700 0.270 0.000 0.840 142 c N 4.113 122.559 118.600 -0.257 0.000 2.994 142 c HA 0.562 5.132 4.570 -0.000 0.000 0.304 142 c C -0.717 173.128 174.090 -0.407 0.000 1.273 142 c CA -0.466 55.774 56.329 -0.149 0.000 1.537 142 c CB 1.454 43.823 42.510 -0.235 0.000 2.001 142 c HN 0.493 nan 8.230 nan 0.000 0.471 143 Y N 0.962 121.261 120.300 -0.002 0.000 2.409 143 Y HA 0.667 5.217 4.550 -0.000 0.000 0.343 143 Y C 0.090 175.880 175.900 -0.183 0.000 0.973 143 Y CA -0.556 57.501 58.100 -0.071 0.000 1.064 143 Y CB 1.289 39.660 38.460 -0.149 0.000 1.207 143 Y HN 0.622 nan 8.280 nan 0.000 0.452 144 I N 3.629 124.179 120.570 -0.033 0.000 2.392 144 I HA 0.528 4.698 4.170 -0.000 0.000 0.295 144 I C -0.511 175.551 176.117 -0.091 0.000 0.985 144 I CA -0.201 61.072 61.300 -0.045 0.000 1.221 144 I CB 0.966 39.021 38.000 0.091 0.000 1.366 144 I HN 0.779 nan 8.210 nan 0.000 0.467 145 T N 2.845 117.299 114.554 -0.167 0.000 2.887 145 T HA 0.944 5.294 4.350 -0.000 0.000 0.288 145 T C -0.320 174.277 174.700 -0.172 0.000 1.021 145 T CA -0.612 61.351 62.100 -0.228 0.000 1.000 145 T CB 1.884 70.519 68.868 -0.388 0.000 1.034 145 T HN 1.031 nan 8.240 nan 0.000 0.467 146 G N 0.025 108.678 108.800 -0.246 0.000 2.316 146 G HA2 0.367 4.326 3.960 -0.000 0.000 0.296 146 G HA3 0.367 4.326 3.960 -0.000 0.000 0.296 146 G C -1.075 173.679 174.900 -0.244 0.000 1.399 146 G CA -0.875 44.111 45.100 -0.190 0.000 0.833 146 G HN 0.671 nan 8.290 nan 0.000 0.565 147 W N 1.023 122.286 121.300 -0.062 0.000 3.239 147 W HA 0.362 5.022 4.660 -0.001 0.000 0.368 147 W C 1.189 177.639 176.519 -0.114 0.000 1.154 147 W CA -0.087 57.148 57.345 -0.184 0.000 1.860 147 W CB 0.747 29.917 29.460 -0.483 0.000 1.094 147 W HN 0.819 nan 8.180 nan 0.000 0.643 148 G N 1.004 109.923 108.800 0.199 0.000 2.683 148 G HA2 0.220 4.180 3.960 -0.000 0.000 0.260 148 G HA3 0.220 4.180 3.960 -0.000 0.000 0.260 148 G C -0.354 174.624 174.900 0.130 0.000 1.238 148 G CA -0.594 44.620 45.100 0.190 0.000 0.934 148 G HN -0.148 nan 8.290 nan 0.000 0.534 149 L N 0.113 121.409 121.223 0.121 0.000 2.615 149 L HA 0.058 4.398 4.340 -0.000 0.000 0.284 149 L C 2.225 179.140 176.870 0.075 0.000 1.237 149 L CA 1.169 56.065 54.840 0.093 0.000 0.905 149 L CB 0.764 42.876 42.059 0.088 0.000 1.149 149 L HN 0.734 nan 8.230 nan 0.000 0.499 150 T N 0.688 115.282 114.554 0.065 0.000 3.107 150 T HA 0.236 4.586 4.350 -0.000 0.000 0.249 150 T C 0.806 175.535 174.700 0.049 0.000 1.096 150 T CA 0.021 62.153 62.100 0.055 0.000 1.012 150 T CB 0.074 68.973 68.868 0.050 0.000 0.977 150 T HN 0.486 nan 8.240 nan 0.000 0.527 151 R N 0.087 120.617 120.500 0.050 0.000 2.739 151 R HA 0.413 4.753 4.340 -0.000 0.000 0.271 151 R C -1.133 175.195 176.300 0.047 0.000 1.010 151 R CA -0.755 55.371 56.100 0.044 0.000 0.897 151 R CB 1.413 31.736 30.300 0.038 0.000 1.236 151 R HN 0.049 nan 8.270 nan 0.000 0.466 152 T N 2.979 117.558 114.554 0.042 0.000 2.867 152 T HA 0.004 4.354 4.350 -0.000 0.000 0.297 152 T C 0.520 175.244 174.700 0.041 0.000 0.989 152 T CA 0.326 62.452 62.100 0.042 0.000 1.159 152 T CB -0.104 68.785 68.868 0.034 0.000 0.928 152 T HN 0.577 nan 8.240 nan 0.000 0.538 153 N N 1.041 119.768 118.700 0.046 0.000 2.714 153 N HA -0.144 4.596 4.740 -0.000 0.000 0.250 153 N C 0.699 176.235 175.510 0.044 0.000 1.117 153 N CA 1.072 54.148 53.050 0.044 0.000 0.719 153 N CB -1.189 37.319 38.487 0.035 0.000 1.081 153 N HN 0.828 nan 8.380 nan 0.000 0.557 154 G N -0.163 108.666 108.800 0.049 0.000 2.829 154 G HA2 0.456 4.416 3.960 -0.000 0.000 0.173 154 G HA3 0.456 4.416 3.960 -0.000 0.000 0.173 154 G C 0.142 175.075 174.900 0.055 0.000 1.476 154 G CA 0.095 45.224 45.100 0.048 0.000 1.072 154 G HN 0.340 nan 8.290 nan 0.000 0.577 155 Q N -1.123 118.711 119.800 0.057 0.000 2.458 155 Q HA 0.595 4.935 4.340 -0.000 0.000 0.282 155 Q C -0.807 175.237 176.000 0.074 0.000 1.106 155 Q CA -0.923 54.919 55.803 0.064 0.000 0.814 155 Q CB 1.817 30.587 28.738 0.053 0.000 1.425 155 Q HN 0.356 nan 8.270 nan 0.000 0.437 156 L N 1.291 122.565 121.223 0.085 0.000 2.499 156 L HA 0.246 4.586 4.340 -0.000 0.000 0.281 156 L C 0.447 177.367 176.870 0.083 0.000 1.234 156 L CA -0.128 54.769 54.840 0.095 0.000 0.839 156 L CB 0.257 42.373 42.059 0.094 0.000 1.104 156 L HN 0.847 nan 8.230 nan 0.000 0.500 157 A N 2.292 125.174 122.820 0.102 0.000 2.371 157 A HA 0.202 4.521 4.320 -0.000 0.000 0.257 157 A C 0.733 178.401 177.584 0.140 0.000 1.089 157 A CA -0.243 51.857 52.037 0.106 0.000 0.794 157 A CB 0.628 19.684 19.000 0.095 0.000 1.029 157 A HN 0.902 nan 8.150 nan 0.000 0.488 158 Q N -0.082 119.780 119.800 0.103 0.000 2.163 158 Q HA 0.011 4.350 4.340 -0.000 0.000 0.198 158 Q C 0.514 176.603 176.000 0.148 0.000 0.954 158 Q CA 1.374 57.230 55.803 0.089 0.000 0.851 158 Q CB -0.027 28.739 28.738 0.047 0.000 0.928 158 Q HN 0.921 nan 8.270 nan 0.000 0.459 159 T N -1.412 113.203 114.554 0.101 0.000 2.888 159 T HA 0.450 4.800 4.350 -0.000 0.000 0.284 159 T C -0.286 174.333 174.700 -0.134 0.000 1.017 159 T CA -0.976 61.100 62.100 -0.039 0.000 1.022 159 T CB 1.576 70.374 68.868 -0.117 0.000 1.013 159 T HN 0.005 nan 8.240 nan 0.000 0.465 160 L N 2.791 123.760 121.223 -0.423 0.000 2.559 160 L HA 0.197 4.536 4.340 -0.000 0.000 0.274 160 L C 0.016 176.711 176.870 -0.293 0.000 1.205 160 L CA 0.813 55.212 54.840 -0.734 0.000 0.907 160 L CB -0.109 41.569 42.059 -0.635 0.000 1.153 160 L HN 0.626 nan 8.230 nan 0.000 0.490 161 Q N 4.690 124.326 119.800 -0.274 0.000 2.257 161 Q HA 0.476 4.816 4.340 -0.000 0.000 0.262 161 Q C -1.011 174.949 176.000 -0.067 0.000 0.997 161 Q CA -0.519 55.227 55.803 -0.095 0.000 0.873 161 Q CB 1.983 30.690 28.738 -0.052 0.000 1.312 161 Q HN 0.764 nan 8.270 nan 0.000 0.450 162 Q N -0.794 119.027 119.800 0.034 0.000 2.379 162 Q HA 0.889 5.229 4.340 -0.000 0.000 0.278 162 Q C -1.747 174.353 176.000 0.165 0.000 1.068 162 Q CA -1.125 54.729 55.803 0.085 0.000 0.816 162 Q CB 2.247 31.097 28.738 0.188 0.000 1.387 162 Q HN 0.533 nan 8.270 nan 0.000 0.413 163 A N 1.658 124.593 122.820 0.192 0.000 2.486 163 A HA 0.507 4.827 4.320 -0.000 0.000 0.300 163 A C -2.126 175.544 177.584 0.143 0.000 1.048 163 A CA -0.665 51.484 52.037 0.186 0.000 0.696 163 A CB 1.341 20.401 19.000 0.100 0.000 1.278 163 A HN 0.714 nan 8.150 nan 0.000 0.405 164 Y N 2.034 122.300 120.300 -0.056 0.000 2.480 164 Y HA 0.520 5.070 4.550 -0.001 0.000 0.341 164 Y C -0.832 174.938 175.900 -0.216 0.000 1.031 164 Y CA -0.407 57.464 58.100 -0.382 0.000 1.295 164 Y CB 0.717 39.033 38.460 -0.240 0.000 1.162 164 Y HN 0.471 nan 8.280 nan 0.000 0.523 165 L N 10.550 131.374 121.223 -0.666 0.000 2.462 165 L HA 0.454 4.794 4.340 -0.000 0.000 0.255 165 L C -2.447 174.089 176.870 -0.558 0.000 1.076 165 L CA -2.159 52.416 54.840 -0.440 0.000 0.920 165 L CB 1.206 43.150 42.059 -0.191 0.000 1.214 165 L HN 0.498 nan 8.230 nan 0.000 0.472 166 P HA 0.147 nan 4.420 nan 0.000 0.271 166 P C -0.195 176.968 177.300 -0.229 0.000 1.216 166 P CA -0.167 62.664 63.100 -0.448 0.000 0.776 166 P CB 0.499 31.981 31.700 -0.363 0.000 0.881 167 T N -0.407 114.038 114.554 -0.183 0.000 2.856 167 T HA 0.278 4.628 4.350 -0.000 0.000 0.306 167 T C 0.158 174.819 174.700 -0.064 0.000 1.062 167 T CA -0.481 61.550 62.100 -0.115 0.000 1.083 167 T CB 0.219 69.017 68.868 -0.116 0.000 0.984 167 T HN 0.174 nan 8.240 nan 0.000 0.542 168 V N 3.549 123.445 119.914 -0.030 0.000 2.407 168 V HA 0.328 4.448 4.120 -0.000 0.000 0.291 168 V C -0.000 176.071 176.094 -0.038 0.000 1.018 168 V CA -1.075 61.203 62.300 -0.037 0.000 0.842 168 V CB 1.217 33.038 31.823 -0.003 0.000 0.996 168 V HN 1.153 nan 8.190 nan 0.000 0.426 169 D N 2.943 123.313 120.400 -0.050 0.000 2.363 169 D HA -0.056 4.584 4.640 -0.000 0.000 0.240 169 D C 1.067 177.370 176.300 0.004 0.000 1.236 169 D CA -0.227 53.769 54.000 -0.007 0.000 0.927 169 D CB 0.649 41.446 40.800 -0.006 0.000 1.150 169 D HN 0.457 nan 8.370 nan 0.000 0.458 170 Y N 0.702 120.976 120.300 -0.044 0.000 2.165 170 Y HA -0.188 4.362 4.550 -0.000 0.000 0.286 170 Y C 2.438 178.314 175.900 -0.041 0.000 1.155 170 Y CA 2.594 60.674 58.100 -0.033 0.000 1.164 170 Y CB -0.691 37.755 38.460 -0.022 0.000 0.978 170 Y HN 0.485 nan 8.280 nan 0.000 0.513 171 A N 0.206 122.931 122.820 -0.159 0.000 1.908 171 A HA -0.185 4.134 4.320 -0.000 0.000 0.218 171 A C 2.301 179.721 177.584 -0.273 0.000 1.181 171 A CA 2.152 54.055 52.037 -0.225 0.000 0.627 171 A CB -1.059 17.896 19.000 -0.074 0.000 0.818 171 A HN 0.585 nan 8.150 nan 0.000 0.445 172 I N -1.641 118.763 120.570 -0.276 0.000 2.333 172 I HA -0.181 3.989 4.170 -0.000 0.000 0.246 172 I C 2.540 178.321 176.117 -0.559 0.000 1.106 172 I CA 0.770 61.818 61.300 -0.420 0.000 1.411 172 I CB -0.246 37.482 38.000 -0.454 0.000 1.082 172 I HN 0.489 nan 8.210 nan 0.000 0.420 173 c N 0.746 119.119 118.600 -0.379 0.000 2.446 173 c HA -0.066 4.504 4.570 -0.000 0.000 0.279 173 c C 2.964 177.036 174.090 -0.029 0.000 1.366 173 c CA 1.349 57.584 56.329 -0.156 0.000 1.763 173 c CB -1.040 41.468 42.510 -0.005 0.000 1.929 173 c HN 0.608 nan 8.230 nan 0.000 0.509 174 S N 0.434 115.976 115.700 -0.263 0.000 2.605 174 S HA 0.113 4.583 4.470 -0.000 0.000 0.217 174 S C 0.602 175.136 174.600 -0.110 0.000 0.958 174 S CA 0.432 58.504 58.200 -0.212 0.000 0.919 174 S CB -0.581 62.262 63.200 -0.595 0.000 0.780 174 S HN 0.750 nan 8.310 nan 0.000 0.507 175 S N 1.027 116.676 115.700 -0.085 0.000 2.614 175 S HA 0.349 4.819 4.470 -0.000 0.000 0.265 175 S C 1.166 175.820 174.600 0.090 0.000 1.303 175 S CA -0.186 58.008 58.200 -0.009 0.000 1.000 175 S CB 0.918 64.107 63.200 -0.018 0.000 0.935 175 S HN 0.210 nan 8.310 nan 0.000 0.551 176 S N 1.806 117.546 115.700 0.068 0.000 2.374 176 S HA -0.128 4.342 4.470 -0.000 0.000 0.227 176 S C 2.043 176.678 174.600 0.058 0.000 1.037 176 S CA 1.712 59.947 58.200 0.060 0.000 1.024 176 S CB -0.793 62.427 63.200 0.034 0.000 0.861 176 S HN 0.801 nan 8.310 nan 0.000 0.456 177 S N 0.046 115.804 115.700 0.097 0.000 2.447 177 S HA 0.044 4.514 4.470 -0.000 0.000 0.233 177 S C 0.862 175.386 174.600 -0.127 0.000 1.006 177 S CA 0.892 59.100 58.200 0.015 0.000 0.957 177 S CB -0.171 63.067 63.200 0.063 0.000 0.773 177 S HN 0.494 nan 8.310 nan 0.000 0.507 178 Y N -1.313 118.940 120.300 -0.077 0.000 2.812 178 Y HA 0.322 4.872 4.550 -0.000 0.000 0.212 178 Y C 1.343 177.156 175.900 -0.144 0.000 0.996 178 Y CA -0.845 57.186 58.100 -0.115 0.000 1.504 178 Y CB -0.516 37.945 38.460 0.003 0.000 1.086 178 Y HN 0.076 nan 8.280 nan 0.000 0.537 179 W N 0.488 121.911 121.300 0.206 0.000 3.211 179 W HA 0.336 4.996 4.660 -0.000 0.000 0.292 179 W C 1.300 177.875 176.519 0.094 0.000 1.268 179 W CA 0.836 58.262 57.345 0.135 0.000 1.702 179 W CB -0.124 29.429 29.460 0.155 0.000 1.092 179 W HN 0.669 nan 8.180 nan 0.000 0.643 180 G N 0.811 109.772 108.800 0.269 0.000 2.596 180 G HA2 -0.471 3.489 3.960 -0.000 0.000 0.295 180 G HA3 -0.471 3.489 3.960 -0.000 0.000 0.295 180 G C 1.092 176.088 174.900 0.159 0.000 1.240 180 G CA 0.625 45.820 45.100 0.159 0.000 0.985 180 G HN 0.115 nan 8.290 nan 0.000 0.555 181 S N -0.466 115.315 115.700 0.134 0.000 2.474 181 S HA -0.032 4.438 4.470 -0.000 0.000 0.235 181 S C 2.443 177.129 174.600 0.144 0.000 0.997 181 S CA 2.137 60.410 58.200 0.122 0.000 0.949 181 S CB -0.553 62.701 63.200 0.089 0.000 0.766 181 S HN 0.773 nan 8.310 nan 0.000 0.517 182 T N 0.674 115.347 114.554 0.198 0.000 2.867 182 T HA 0.021 4.371 4.350 -0.000 0.000 0.268 182 T C 0.663 175.458 174.700 0.159 0.000 1.057 182 T CA 0.863 63.069 62.100 0.177 0.000 1.136 182 T CB -0.101 68.950 68.868 0.304 0.000 0.874 182 T HN 0.287 nan 8.240 nan 0.000 0.466 183 V N 2.247 122.270 119.914 0.180 0.000 2.509 183 V HA 0.437 4.557 4.120 -0.000 0.000 0.284 183 V C -0.547 175.689 176.094 0.236 0.000 1.047 183 V CA -0.669 61.715 62.300 0.140 0.000 0.952 183 V CB 1.045 32.912 31.823 0.073 0.000 0.988 183 V HN 0.038 nan 8.190 nan 0.000 0.469 184 K N 4.081 124.595 120.400 0.190 0.000 2.280 184 K HA 0.369 4.688 4.320 -0.000 0.000 0.234 184 K C 0.822 177.450 176.600 0.047 0.000 1.028 184 K CA -0.759 55.617 56.287 0.149 0.000 0.882 184 K CB 0.692 33.201 32.500 0.016 0.000 1.194 184 K HN 0.690 nan 8.250 nan 0.000 0.458 185 N N 0.601 119.129 118.700 -0.287 0.000 2.512 185 N HA -0.110 4.630 4.740 -0.000 0.000 0.183 185 N C 0.450 175.825 175.510 -0.225 0.000 1.073 185 N CA 0.615 53.370 53.050 -0.492 0.000 0.911 185 N CB 0.341 38.425 38.487 -0.672 0.000 0.964 185 N HN 0.502 nan 8.380 nan 0.000 0.447 186 S N -0.429 115.175 115.700 -0.160 0.000 2.720 186 S HA 0.176 4.646 4.470 -0.000 0.000 0.222 186 S C 0.586 175.173 174.600 -0.022 0.000 0.958 186 S CA -0.116 58.011 58.200 -0.121 0.000 0.943 186 S CB -0.088 63.003 63.200 -0.183 0.000 0.779 186 S HN 0.154 nan 8.310 nan 0.000 0.526 187 M N 0.949 120.543 119.600 -0.010 0.000 2.591 187 M HA 0.515 4.995 4.480 -0.000 0.000 0.306 187 M C -1.394 174.934 176.300 0.048 0.000 1.190 187 M CA -0.731 54.582 55.300 0.022 0.000 0.889 187 M CB 2.640 35.233 32.600 -0.012 0.000 1.728 187 M HN -0.144 nan 8.290 nan 0.000 0.458 188 V N 1.027 120.987 119.914 0.076 0.000 2.435 188 V HA 0.419 4.539 4.120 -0.000 0.000 0.290 188 V C -0.709 175.472 176.094 0.146 0.000 1.030 188 V CA -0.737 61.614 62.300 0.085 0.000 0.881 188 V CB 1.533 33.374 31.823 0.031 0.000 0.983 188 V HN 0.946 nan 8.190 nan 0.000 0.445 189 c N 4.037 122.699 118.600 0.104 0.000 2.358 189 c HA 0.937 5.506 4.570 -0.000 0.000 0.342 189 c C 0.512 174.682 174.090 0.133 0.000 1.234 189 c CA -0.495 55.914 56.329 0.134 0.000 1.969 189 c CB 0.550 43.128 42.510 0.114 0.000 2.346 189 c HN 1.042 nan 8.230 nan 0.000 0.525 190 A N 2.426 125.373 122.820 0.211 0.000 2.488 190 A HA 0.905 5.224 4.320 -0.000 0.000 0.298 190 A C 0.080 177.735 177.584 0.117 0.000 1.044 190 A CA 0.501 52.593 52.037 0.092 0.000 0.693 190 A CB 0.918 19.903 19.000 -0.025 0.000 1.272 190 A HN 2.365 nan 8.150 nan 0.000 0.402 191 G N 1.043 109.863 108.800 0.034 0.000 2.578 191 G HA2 0.435 4.395 3.960 -0.000 0.000 0.232 191 G HA3 0.435 4.395 3.960 -0.000 0.000 0.232 191 G C 1.356 176.306 174.900 0.084 0.000 1.176 191 G CA 1.358 46.481 45.100 0.038 0.000 0.968 191 G HN 2.845 nan 8.290 nan 0.000 0.583 192 G N -0.441 108.410 108.800 0.085 0.000 2.141 192 G HA2 -0.018 3.942 3.960 -0.000 0.000 0.242 192 G HA3 -0.018 3.942 3.960 -0.000 0.000 0.242 192 G C 0.774 175.689 174.900 0.026 0.000 0.982 192 G CA 1.388 46.530 45.100 0.071 0.000 0.662 192 G HN 2.212 nan 8.290 nan 0.000 0.527 193 D N -0.105 120.312 120.400 0.028 0.000 2.349 193 D HA 0.347 4.986 4.640 -0.000 0.000 0.224 193 D C 1.908 178.209 176.300 0.003 0.000 1.029 193 D CA 0.924 54.935 54.000 0.018 0.000 0.879 193 D CB -0.589 40.230 40.800 0.032 0.000 0.906 193 D HN 1.618 nan 8.370 nan 0.000 0.528 194 G N -0.896 107.903 108.800 -0.003 0.000 2.176 194 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.253 194 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.253 194 G C 0.838 175.743 174.900 0.007 0.000 0.979 194 G CA 0.396 45.490 45.100 -0.009 0.000 0.641 194 G HN 0.387 nan 8.290 nan 0.000 0.530 195 V N -0.549 119.378 119.914 0.020 0.000 3.058 195 V HA 0.387 4.506 4.120 -0.000 0.000 0.233 195 V C 1.293 177.410 176.094 0.038 0.000 1.255 195 V CA 1.138 63.456 62.300 0.029 0.000 1.267 195 V CB 0.280 32.124 31.823 0.035 0.000 1.049 195 V HN 0.297 nan 8.190 nan 0.000 0.486 196 R N 0.780 121.306 120.500 0.043 0.000 2.589 196 R HA 0.729 5.069 4.340 -0.000 0.000 0.293 196 R C -0.680 175.649 176.300 0.048 0.000 0.963 196 R CA 0.297 56.427 56.100 0.050 0.000 0.905 196 R CB 2.027 32.360 30.300 0.056 0.000 1.144 196 R HN 0.556 nan 8.270 nan 0.000 0.459 197 S N -0.268 115.464 115.700 0.053 0.000 2.627 197 S HA 0.461 4.931 4.470 -0.000 0.000 0.268 197 S C -0.372 174.262 174.600 0.056 0.000 1.130 197 S CA -0.963 57.271 58.200 0.058 0.000 0.819 197 S CB 0.900 64.133 63.200 0.054 0.000 1.100 197 S HN 0.684 nan 8.310 nan 0.000 0.465 198 G N -0.716 108.110 108.800 0.043 0.000 2.599 198 G HA2 0.576 4.536 3.960 -0.000 0.000 0.264 198 G HA3 0.576 4.536 3.960 -0.000 0.000 0.264 198 G C -0.261 174.659 174.900 0.033 0.000 1.200 198 G CA -0.159 44.956 45.100 0.026 0.000 0.896 198 G HN 1.216 nan 8.290 nan 0.000 0.536 199 c N -1.336 117.294 118.600 0.051 0.000 3.320 199 c HA 0.518 5.088 4.570 -0.000 0.000 0.335 199 c C -0.686 173.459 174.090 0.092 0.000 1.430 199 c CA -0.745 55.625 56.329 0.069 0.000 1.271 199 c CB 1.160 43.713 42.510 0.072 0.000 1.609 199 c HN 0.818 nan 8.230 nan 0.000 0.457 200 Q N 0.887 120.748 119.800 0.103 0.000 2.283 200 Q HA 0.412 4.752 4.340 -0.000 0.000 0.301 200 Q C 1.014 177.114 176.000 0.167 0.000 1.063 200 Q CA 2.113 57.994 55.803 0.129 0.000 0.952 200 Q CB 0.182 28.991 28.738 0.118 0.000 1.166 200 Q HN 1.483 nan 8.270 nan 0.000 0.381 201 G N 2.400 111.321 108.800 0.200 0.000 2.213 201 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.226 201 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.226 201 G C 0.496 175.598 174.900 0.338 0.000 0.992 201 G CA 0.129 45.404 45.100 0.290 0.000 0.632 201 G HN 0.619 nan 8.290 nan 0.000 0.511 202 D N 1.048 121.578 120.400 0.217 0.000 2.305 202 D HA 0.177 4.817 4.640 -0.000 0.000 0.206 202 D C 1.466 177.834 176.300 0.114 0.000 0.974 202 D CA 0.791 54.892 54.000 0.170 0.000 0.871 202 D CB -0.009 40.851 40.800 0.099 0.000 0.947 202 D HN 0.360 nan 8.370 nan 0.000 0.516 203 S N -0.436 115.323 115.700 0.099 0.000 2.599 203 S HA 0.237 4.707 4.470 -0.000 0.000 0.303 203 S C 1.585 176.159 174.600 -0.043 0.000 1.267 203 S CA 0.937 59.163 58.200 0.042 0.000 1.055 203 S CB 0.717 63.985 63.200 0.112 0.000 0.790 203 S HN 0.496 nan 8.310 nan 0.000 0.500 204 G N 2.117 110.859 108.800 -0.097 0.000 2.253 204 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.251 204 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.251 204 G C 0.430 175.314 174.900 -0.026 0.000 0.998 204 G CA 0.064 45.097 45.100 -0.112 0.000 0.621 204 G HN 1.139 nan 8.290 nan 0.000 0.524 205 G N 0.843 109.657 108.800 0.023 0.000 2.588 205 G HA2 0.655 4.615 3.960 -0.000 0.000 0.281 205 G HA3 0.655 4.615 3.960 -0.000 0.000 0.281 205 G C -1.942 172.954 174.900 -0.007 0.000 1.236 205 G CA -0.355 44.765 45.100 0.032 0.000 0.969 205 G HN 0.362 nan 8.290 nan 0.000 0.504 206 P HA 0.242 nan 4.420 nan 0.000 0.277 206 P C -1.042 176.028 177.300 -0.384 0.000 1.240 206 P CA -0.412 62.498 63.100 -0.316 0.000 0.798 206 P CB 1.834 33.176 31.700 -0.597 0.000 0.979 207 L N 4.154 125.141 121.223 -0.395 0.000 2.316 207 L HA 0.374 4.713 4.340 -0.000 0.000 0.280 207 L C -0.360 176.314 176.870 -0.326 0.000 1.006 207 L CA -0.443 54.100 54.840 -0.494 0.000 0.836 207 L CB 0.267 41.760 42.059 -0.943 0.000 1.221 207 L HN 0.357 nan 8.230 nan 0.000 0.418 208 H N 4.479 123.469 119.070 -0.133 0.000 2.552 208 H HA 0.416 4.972 4.556 -0.000 0.000 0.311 208 H C -0.829 174.656 175.328 0.261 0.000 1.071 208 H CA -0.477 55.613 56.048 0.070 0.000 1.307 208 H CB 1.168 30.871 29.762 -0.098 0.000 1.416 208 H HN 0.593 nan 8.280 nan 0.000 0.464 209 c N 4.050 122.891 118.600 0.402 0.000 2.498 209 c HA 0.217 4.787 4.570 -0.000 0.000 0.316 209 c C 0.254 174.406 174.090 0.103 0.000 1.209 209 c CA -0.917 55.525 56.329 0.188 0.000 1.518 209 c CB 1.413 43.803 42.510 -0.199 0.000 2.147 209 c HN 0.631 nan 8.230 nan 0.000 0.483 210 L N 3.897 125.062 121.223 -0.096 0.000 2.278 210 L HA 0.635 4.974 4.340 -0.000 0.000 0.287 210 L C -0.528 176.241 176.870 -0.169 0.000 1.072 210 L CA 0.574 55.197 54.840 -0.361 0.000 0.819 210 L CB 0.544 42.300 42.059 -0.504 0.000 1.176 210 L HN 0.562 nan 8.230 nan 0.000 0.435 211 V N 5.314 125.162 119.914 -0.109 0.000 2.525 211 V HA 0.345 4.465 4.120 -0.000 0.000 0.299 211 V C 0.085 176.159 176.094 -0.032 0.000 1.034 211 V CA -0.947 61.325 62.300 -0.047 0.000 0.863 211 V CB 1.435 33.275 31.823 0.028 0.000 0.999 211 V HN 0.873 nan 8.190 nan 0.000 0.423 212 N N 3.751 122.430 118.700 -0.035 0.000 2.725 212 N HA -0.212 4.528 4.740 -0.000 0.000 0.251 212 N C 1.071 176.559 175.510 -0.036 0.000 1.031 212 N CA 0.721 53.756 53.050 -0.026 0.000 0.720 212 N CB -0.711 37.772 38.487 -0.006 0.000 0.930 212 N HN 1.494 nan 8.380 nan 0.000 0.543 213 G N -0.689 108.072 108.800 -0.065 0.000 2.166 213 G HA2 -0.384 3.576 3.960 -0.000 0.000 0.260 213 G HA3 -0.384 3.576 3.960 -0.000 0.000 0.260 213 G C -0.169 174.683 174.900 -0.080 0.000 0.986 213 G CA 0.805 45.861 45.100 -0.074 0.000 0.683 213 G HN 0.669 nan 8.290 nan 0.000 0.527 214 Q N -0.864 118.886 119.800 -0.084 0.000 2.323 214 Q HA 0.595 4.935 4.340 -0.000 0.000 0.271 214 Q C -1.031 174.948 176.000 -0.035 0.000 1.048 214 Q CA -1.075 54.714 55.803 -0.024 0.000 0.792 214 Q CB 1.271 30.025 28.738 0.026 0.000 1.280 214 Q HN 0.200 nan 8.270 nan 0.000 0.441 215 Y N 1.211 121.586 120.300 0.126 0.000 2.402 215 Y HA 0.485 5.034 4.550 -0.001 0.000 0.333 215 Y C 0.260 176.290 175.900 0.217 0.000 1.076 215 Y CA 0.284 58.508 58.100 0.206 0.000 1.299 215 Y CB 1.401 40.028 38.460 0.279 0.000 1.197 215 Y HN 0.632 nan 8.280 nan 0.000 0.517 216 A N 2.642 125.699 122.820 0.394 0.000 2.413 216 A HA 0.730 5.050 4.320 -0.000 0.000 0.307 216 A C -1.314 176.484 177.584 0.356 0.000 1.087 216 A CA -0.834 51.394 52.037 0.318 0.000 0.750 216 A CB 1.015 20.164 19.000 0.249 0.000 1.296 216 A HN 0.453 nan 8.150 nan 0.000 0.423 217 V N 3.310 123.339 119.914 0.190 0.000 2.356 217 V HA 0.150 4.269 4.120 -0.000 0.000 0.258 217 V C 0.810 176.896 176.094 -0.013 0.000 1.065 217 V CA 0.077 62.424 62.300 0.078 0.000 0.935 217 V CB -0.549 31.289 31.823 0.026 0.000 1.061 217 V HN 1.000 nan 8.190 nan 0.000 0.484 218 H N 3.076 122.118 119.070 -0.047 0.000 2.562 218 H HA 0.264 4.820 4.556 -0.001 0.000 0.267 218 H C 1.094 176.371 175.328 -0.086 0.000 0.959 218 H CA 0.723 56.737 56.048 -0.057 0.000 1.204 218 H CB 1.419 31.135 29.762 -0.077 0.000 1.430 218 H HN 0.690 nan 8.280 nan 0.000 0.545 219 G N 0.471 109.237 108.800 -0.056 0.000 2.612 219 G HA2 0.451 4.411 3.960 -0.000 0.000 0.298 219 G HA3 0.451 4.411 3.960 -0.000 0.000 0.298 219 G C -1.351 173.596 174.900 0.078 0.000 1.336 219 G CA -0.330 44.757 45.100 -0.022 0.000 0.953 219 G HN -0.022 nan 8.290 nan 0.000 0.482 220 V N 1.163 121.172 119.914 0.159 0.000 2.384 220 V HA 0.387 4.507 4.120 -0.000 0.000 0.287 220 V C 0.390 176.577 176.094 0.155 0.000 1.020 220 V CA -0.616 61.742 62.300 0.095 0.000 0.850 220 V CB 1.598 33.408 31.823 -0.022 0.000 0.987 220 V HN 0.821 nan 8.190 nan 0.000 0.436 221 T N 3.539 118.165 114.554 0.120 0.000 2.888 221 T HA 0.131 4.481 4.350 -0.000 0.000 0.301 221 T C 0.952 175.562 174.700 -0.149 0.000 1.001 221 T CA 0.522 62.514 62.100 -0.180 0.000 1.147 221 T CB 1.237 70.021 68.868 -0.141 0.000 0.931 221 T HN 0.802 nan 8.240 nan 0.000 0.541 222 S N 2.189 117.738 115.700 -0.251 0.000 2.979 222 S HA 0.467 4.936 4.470 -0.000 0.000 0.243 222 S C -0.205 174.469 174.600 0.124 0.000 1.036 222 S CA -0.383 57.826 58.200 0.016 0.000 0.846 222 S CB 0.191 63.396 63.200 0.009 0.000 0.806 222 S HN 0.686 nan 8.310 nan 0.000 0.568 223 F N 1.009 120.834 119.950 -0.207 0.000 2.686 223 F HA 0.798 5.325 4.527 -0.000 0.000 0.311 223 F C -0.939 174.777 175.800 -0.139 0.000 1.128 223 F CA -1.218 56.681 58.000 -0.168 0.000 0.946 223 F CB 1.337 40.229 39.000 -0.180 0.000 1.336 223 F HN 0.076 nan 8.300 nan 0.000 0.457 224 V N -1.524 118.548 119.914 0.262 0.000 3.155 224 V HA 0.752 4.872 4.120 -0.000 0.000 0.313 224 V C -0.017 176.393 176.094 0.528 0.000 1.162 224 V CA -0.809 61.685 62.300 0.323 0.000 1.048 224 V CB 0.967 32.889 31.823 0.167 0.000 1.092 224 V HN 1.180 nan 8.190 nan 0.000 0.447 225 S N 0.275 116.281 115.700 0.510 0.000 2.563 225 S HA 0.132 4.602 4.470 -0.000 0.000 0.284 225 S C 1.291 176.010 174.600 0.199 0.000 1.331 225 S CA 0.501 58.908 58.200 0.345 0.000 1.047 225 S CB 0.427 63.656 63.200 0.048 0.000 0.859 225 S HN 1.048 nan 8.310 nan 0.000 0.514 226 R N 3.789 124.380 120.500 0.151 0.000 2.276 226 R HA 0.110 4.449 4.340 -0.000 0.000 0.203 226 R C 1.448 177.776 176.300 0.047 0.000 1.017 226 R CA 1.002 57.153 56.100 0.085 0.000 1.010 226 R CB -0.456 29.880 30.300 0.059 0.000 0.900 226 R HN 0.653 nan 8.270 nan 0.000 0.469 227 L N 0.446 121.685 121.223 0.026 0.000 2.478 227 L HA 0.243 4.583 4.340 -0.000 0.000 0.223 227 L C 0.806 177.682 176.870 0.009 0.000 1.140 227 L CA 0.499 55.340 54.840 0.001 0.000 0.842 227 L CB -0.223 41.816 42.059 -0.033 0.000 0.953 227 L HN 0.532 nan 8.230 nan 0.000 0.452 228 G N -2.842 105.977 108.800 0.030 0.000 2.350 228 G HA2 0.024 3.984 3.960 -0.000 0.000 0.305 228 G HA3 0.024 3.984 3.960 -0.000 0.000 0.305 228 G C -0.235 174.696 174.900 0.052 0.000 1.479 228 G CA -0.454 44.666 45.100 0.034 0.000 0.949 228 G HN -0.185 nan 8.290 nan 0.000 0.651 229 c N 0.153 118.785 118.600 0.052 0.000 2.489 229 c HA 0.116 4.686 4.570 -0.000 0.000 0.279 229 c C 1.402 175.523 174.090 0.052 0.000 1.266 229 c CA 0.978 57.343 56.329 0.062 0.000 1.707 229 c CB -0.832 41.712 42.510 0.057 0.000 2.059 229 c HN 0.781 nan 8.230 nan 0.000 0.481 230 N N 1.272 119.993 118.700 0.035 0.000 2.645 230 N HA 0.325 5.064 4.740 -0.000 0.000 0.233 230 N C -1.303 174.208 175.510 0.002 0.000 1.058 230 N CA 0.263 53.328 53.050 0.025 0.000 0.942 230 N CB 0.734 39.237 38.487 0.025 0.000 1.210 230 N HN 0.217 nan 8.380 nan 0.000 0.512 231 V N 1.568 121.474 119.914 -0.013 0.000 2.487 231 V HA 0.264 4.384 4.120 -0.000 0.000 0.298 231 V C 0.362 176.402 176.094 -0.090 0.000 1.028 231 V CA -0.745 61.520 62.300 -0.059 0.000 0.860 231 V CB 1.792 33.565 31.823 -0.083 0.000 0.991 231 V HN 0.546 nan 8.190 nan 0.000 0.427 232 T N 5.702 120.195 114.554 -0.102 0.000 2.871 232 T HA 0.170 4.520 4.350 -0.000 0.000 0.296 232 T C 0.944 175.500 174.700 -0.240 0.000 0.998 232 T CA 0.386 62.407 62.100 -0.131 0.000 1.162 232 T CB -0.183 68.619 68.868 -0.111 0.000 0.947 232 T HN 0.759 nan 8.240 nan 0.000 0.536 233 R N 0.685 121.005 120.500 -0.299 0.000 3.878 233 R HA -0.124 4.216 4.340 -0.000 0.000 0.330 233 R C -0.445 175.543 176.300 -0.519 0.000 1.186 233 R CA 0.703 56.431 56.100 -0.621 0.000 0.885 233 R CB -0.800 28.979 30.300 -0.868 0.000 1.377 233 R HN 0.412 nan 8.270 nan 0.000 0.523 234 K N 0.561 120.776 120.400 -0.309 0.000 2.679 234 K HA 0.265 4.585 4.320 -0.000 0.000 0.188 234 K C -2.457 174.218 176.600 0.126 0.000 1.055 234 K CA -1.694 54.379 56.287 -0.357 0.000 1.006 234 K CB 1.630 33.828 32.500 -0.504 0.000 1.317 234 K HN -0.006 nan 8.250 nan 0.000 0.584 235 P HA -0.031 nan 4.420 nan 0.000 0.269 235 P C -0.106 177.386 177.300 0.321 0.000 1.217 235 P CA 0.064 63.351 63.100 0.312 0.000 0.783 235 P CB 0.387 32.273 31.700 0.310 0.000 0.898 236 T N 0.805 115.440 114.554 0.135 0.000 2.919 236 T HA 0.241 4.591 4.350 -0.000 0.000 0.302 236 T C 0.263 174.788 174.700 -0.292 0.000 1.031 236 T CA -0.120 61.915 62.100 -0.108 0.000 1.127 236 T CB 0.161 68.932 68.868 -0.162 0.000 0.952 236 T HN 0.100 nan 8.240 nan 0.000 0.540 237 V N 3.765 123.238 119.914 -0.735 0.000 2.555 237 V HA 0.628 4.748 4.120 -0.000 0.000 0.302 237 V C -0.773 174.788 176.094 -0.888 0.000 1.038 237 V CA -0.814 60.995 62.300 -0.817 0.000 0.887 237 V CB 1.185 32.039 31.823 -1.615 0.000 0.991 237 V HN 0.730 nan 8.190 nan 0.000 0.434 238 F N 0.363 120.130 119.950 -0.306 0.000 2.563 238 F HA 0.517 5.043 4.527 -0.000 0.000 0.316 238 F C 0.690 176.410 175.800 -0.133 0.000 1.076 238 F CA -0.793 57.099 58.000 -0.181 0.000 0.921 238 F CB 1.812 40.741 39.000 -0.118 0.000 1.209 238 F HN 0.315 nan 8.300 nan 0.000 0.462 239 T N 1.827 116.425 114.554 0.073 0.000 2.888 239 T HA 0.120 4.470 4.350 -0.000 0.000 0.301 239 T C 0.239 175.005 174.700 0.109 0.000 1.001 239 T CA -0.281 61.843 62.100 0.040 0.000 1.147 239 T CB 0.157 68.975 68.868 -0.084 0.000 0.931 239 T HN 0.464 nan 8.240 nan 0.000 0.541 240 R N 3.663 124.246 120.500 0.139 0.000 2.291 240 R HA 0.204 4.544 4.340 -0.000 0.000 0.333 240 R C 1.000 177.415 176.300 0.191 0.000 1.082 240 R CA -0.265 55.908 56.100 0.122 0.000 0.948 240 R CB -0.095 30.242 30.300 0.061 0.000 1.009 240 R HN 0.520 nan 8.270 nan 0.000 0.460 241 V N 3.031 123.021 119.914 0.126 0.000 2.392 241 V HA -0.276 3.844 4.120 -0.000 0.000 0.249 241 V C 2.152 178.314 176.094 0.114 0.000 1.059 241 V CA 2.311 64.695 62.300 0.140 0.000 1.051 241 V CB -0.369 31.466 31.823 0.021 0.000 0.658 241 V HN 0.943 nan 8.190 nan 0.000 0.455 242 S N 0.804 116.508 115.700 0.008 0.000 2.507 242 S HA -0.011 4.458 4.470 -0.000 0.000 0.235 242 S C 1.814 176.384 174.600 -0.050 0.000 0.988 242 S CA 0.999 59.180 58.200 -0.032 0.000 0.944 242 S CB -0.315 62.851 63.200 -0.056 0.000 0.762 242 S HN 0.572 nan 8.310 nan 0.000 0.526 243 A N -0.224 122.538 122.820 -0.097 0.000 2.208 243 A HA 0.334 4.653 4.320 -0.000 0.000 0.209 243 A C 0.908 178.153 177.584 -0.564 0.000 1.161 243 A CA 0.220 52.054 52.037 -0.338 0.000 0.782 243 A CB -0.457 18.258 19.000 -0.475 0.000 0.816 243 A HN 0.662 nan 8.150 nan 0.000 0.477 244 Y N -1.385 118.945 120.300 0.051 0.000 2.675 244 Y HA 0.264 4.814 4.550 -0.001 0.000 0.248 244 Y C 1.462 177.472 175.900 0.184 0.000 1.161 244 Y CA -0.913 57.279 58.100 0.152 0.000 1.203 244 Y CB 0.341 38.912 38.460 0.184 0.000 1.262 244 Y HN 0.121 nan 8.280 nan 0.000 0.544 245 I N -0.512 120.152 120.570 0.157 0.000 2.208 245 I HA -0.272 3.898 4.170 -0.000 0.000 0.245 245 I C 2.037 178.203 176.117 0.081 0.000 1.097 245 I CA 1.393 62.751 61.300 0.096 0.000 1.363 245 I CB -1.127 36.891 38.000 0.029 0.000 1.051 245 I HN 0.144 nan 8.210 nan 0.000 0.413 246 S N -0.230 115.523 115.700 0.089 0.000 2.368 246 S HA -0.223 4.247 4.470 -0.000 0.000 0.224 246 S C 1.694 176.349 174.600 0.092 0.000 1.029 246 S CA 1.218 59.457 58.200 0.065 0.000 0.988 246 S CB -0.488 62.750 63.200 0.063 0.000 0.838 246 S HN 0.606 nan 8.310 nan 0.000 0.462 247 W N 2.356 123.676 121.300 0.033 0.000 2.355 247 W HA -0.062 4.597 4.660 -0.000 0.000 0.309 247 W C 1.676 178.185 176.519 -0.017 0.000 1.206 247 W CA 1.019 58.386 57.345 0.037 0.000 1.284 247 W CB -0.507 29.063 29.460 0.183 0.000 1.145 247 W HN 0.185 nan 8.180 nan 0.000 0.502 248 I N 1.023 121.575 120.570 -0.030 0.000 2.127 248 I HA -0.401 3.768 4.170 -0.000 0.000 0.241 248 I C 2.272 178.156 176.117 -0.387 0.000 1.075 248 I CA 1.704 62.832 61.300 -0.286 0.000 1.334 248 I CB -0.844 37.132 38.000 -0.040 0.000 1.040 248 I HN 0.045 nan 8.210 nan 0.000 0.405 249 N N 0.959 119.523 118.700 -0.226 0.000 2.223 249 N HA -0.151 4.589 4.740 -0.000 0.000 0.185 249 N C 1.531 176.880 175.510 -0.268 0.000 1.016 249 N CA 1.140 54.054 53.050 -0.227 0.000 0.863 249 N CB -0.502 37.910 38.487 -0.125 0.000 0.983 249 N HN 0.400 nan 8.380 nan 0.000 0.429 250 N N 0.597 119.133 118.700 -0.272 0.000 2.244 250 N HA -0.053 4.687 4.740 -0.000 0.000 0.183 250 N C 1.846 177.140 175.510 -0.360 0.000 1.016 250 N CA 0.459 53.354 53.050 -0.259 0.000 0.866 250 N CB -0.204 38.161 38.487 -0.203 0.000 0.980 250 N HN 0.057 nan 8.380 nan 0.000 0.430 251 V N 1.608 121.177 119.914 -0.575 0.000 2.379 251 V HA -0.121 3.999 4.120 -0.000 0.000 0.245 251 V C 2.218 177.931 176.094 -0.636 0.000 1.044 251 V CA 0.900 62.822 62.300 -0.630 0.000 1.036 251 V CB -0.275 30.983 31.823 -0.941 0.000 0.664 251 V HN 0.146 nan 8.190 nan 0.000 0.453 252 I N 1.212 121.326 120.570 -0.760 0.000 2.179 252 I HA -0.182 3.987 4.170 -0.000 0.000 0.242 252 I C 2.663 178.580 176.117 -0.333 0.000 1.088 252 I CA 1.983 62.804 61.300 -0.798 0.000 1.357 252 I CB -1.813 35.777 38.000 -0.682 0.000 1.051 252 I HN 0.307 nan 8.210 nan 0.000 0.409 253 A N 0.595 123.263 122.820 -0.253 0.000 2.121 253 A HA -0.109 4.211 4.320 -0.000 0.000 0.218 253 A C 2.277 179.807 177.584 -0.091 0.000 1.154 253 A CA 1.797 53.753 52.037 -0.135 0.000 0.679 253 A CB -0.543 18.382 19.000 -0.124 0.000 0.795 253 A HN 0.583 nan 8.150 nan 0.000 0.458 254 S N -1.690 113.945 115.700 -0.108 0.000 2.540 254 S HA 0.200 4.670 4.470 -0.000 0.000 0.222 254 S C 0.524 175.131 174.600 0.011 0.000 1.008 254 S CA -0.584 57.585 58.200 -0.050 0.000 0.939 254 S CB -0.013 63.145 63.200 -0.070 0.000 0.865 254 S HN 0.514 nan 8.310 nan 0.000 0.499 255 N N 0.000 118.743 118.700 0.072 0.000 1.763 255 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 255 N CA 0.000 53.174 53.050 0.206 0.000 0.885 255 N CB 0.000 38.724 38.487 0.395 0.000 1.341 255 N HN 0.000 nan 8.380 nan 0.000 0.667