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 1lkb_1_A DATA FIRST_RESID 1 DATA SEQUENCE VVGGTEAQRN SWPSQISLQY RSGSSWAHTc GGTLIRQNWV MTAAHcVDRE DATA SEQUENCE LTFRVVVGEH NLNQNDGTEQ 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 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.123 176.094 0.048 0.000 1.182 1 V CA 0.000 62.327 62.300 0.045 0.000 1.235 1 V CB 0.000 31.837 31.823 0.022 0.000 1.184 2 V N 2.987 122.934 119.914 0.055 0.000 2.481 2 V HA 0.739 5.054 4.120 0.325 0.000 0.286 2 V C 1.255 177.382 176.094 0.055 0.000 1.042 2 V CA 0.796 63.127 62.300 0.052 0.000 0.928 2 V CB 1.273 33.126 31.823 0.050 0.000 0.986 2 V HN 1.673 nan 8.190 nan 0.000 0.462 3 G N 3.463 112.294 108.800 0.052 0.000 2.221 3 G HA2 -0.138 4.017 3.960 0.325 0.000 0.265 3 G HA3 -0.138 4.017 3.960 0.325 0.000 0.265 3 G C 0.433 175.376 174.900 0.072 0.000 1.041 3 G CA 0.146 45.281 45.100 0.058 0.000 0.807 3 G HN 1.324 nan 8.290 nan 0.000 0.502 4 G N -1.178 107.662 108.800 0.065 0.000 2.531 4 G HA2 0.905 5.060 3.960 0.325 0.000 0.313 4 G HA3 0.905 5.060 3.960 0.325 0.000 0.313 4 G C 0.200 175.140 174.900 0.068 0.000 1.238 4 G CA 0.469 45.614 45.100 0.076 0.000 0.994 4 G HN 1.275 nan 8.290 nan 0.000 0.493 5 T N -2.497 112.101 114.554 0.074 0.000 2.924 5 T HA 0.548 5.093 4.350 0.325 0.000 0.291 5 T C -0.400 174.326 174.700 0.043 0.000 1.045 5 T CA -0.749 61.386 62.100 0.059 0.000 1.015 5 T CB 2.273 71.181 68.868 0.067 0.000 1.103 5 T HN 0.545 nan 8.240 nan 0.000 0.496 6 E N 0.668 120.892 120.200 0.041 0.000 2.324 6 E HA 0.440 4.985 4.350 0.325 0.000 0.271 6 E C 0.122 176.768 176.600 0.076 0.000 1.028 6 E CA -0.682 55.747 56.400 0.048 0.000 0.890 6 E CB 0.489 30.230 29.700 0.067 0.000 1.004 6 E HN 0.843 nan 8.360 nan 0.000 0.431 7 A N 4.927 127.812 122.820 0.108 0.000 2.425 7 A HA 0.100 4.615 4.320 0.325 0.000 0.249 7 A C -0.033 177.631 177.584 0.133 0.000 1.084 7 A CA -0.597 51.528 52.037 0.148 0.000 0.781 7 A CB 0.550 19.710 19.000 0.266 0.000 1.019 7 A HN 0.668 nan 8.150 nan 0.000 0.490 8 Q N 0.818 120.601 119.800 -0.029 0.000 2.392 8 Q HA 0.061 4.596 4.340 0.325 0.000 0.262 8 Q C 1.212 177.111 176.000 -0.168 0.000 1.003 8 Q CA -0.011 55.728 55.803 -0.106 0.000 0.888 8 Q CB 0.432 29.074 28.738 -0.160 0.000 1.260 8 Q HN 0.857 nan 8.270 nan 0.000 0.435 9 R N 1.776 122.094 120.500 -0.304 0.000 2.117 9 R HA -0.193 4.342 4.340 0.325 0.000 0.243 9 R C 0.716 176.987 176.300 -0.048 0.000 1.143 9 R CA 1.907 57.791 56.100 -0.360 0.000 0.968 9 R CB 0.187 30.338 30.300 -0.249 0.000 0.863 9 R HN 0.672 nan 8.270 nan 0.000 0.444 10 N N -1.184 117.450 118.700 -0.110 0.000 2.238 10 N HA 0.047 4.982 4.740 0.325 0.000 0.222 10 N C 0.372 175.698 175.510 -0.306 0.000 1.133 10 N CA -0.055 52.887 53.050 -0.180 0.000 0.854 10 N CB 0.747 39.057 38.487 -0.294 0.000 1.041 10 N HN -0.082 nan 8.380 nan 0.000 0.510 11 S N -0.410 115.031 115.700 -0.432 0.000 2.387 11 S HA 0.032 4.697 4.470 0.325 0.000 0.226 11 S C -0.286 173.666 174.600 -1.079 0.000 1.026 11 S CA 0.647 58.304 58.200 -0.904 0.000 0.972 11 S CB -0.177 62.225 63.200 -1.330 0.000 0.814 11 S HN 0.617 nan 8.310 nan 0.000 0.477 12 W N 1.816 122.993 121.300 -0.204 0.000 2.104 12 W HA 0.378 5.237 4.660 0.331 0.000 0.291 12 W C -2.264 174.225 176.519 -0.051 0.000 0.936 12 W CA -1.580 55.634 57.345 -0.218 0.000 1.856 12 W CB 0.539 29.829 29.460 -0.284 0.000 2.036 12 W HN 0.061 nan 8.180 nan 0.000 0.393 13 P HA -0.131 nan 4.420 nan 0.000 0.234 13 P C 1.323 178.714 177.300 0.151 0.000 1.167 13 P CA 1.315 64.481 63.100 0.110 0.000 0.763 13 P CB 0.310 32.019 31.700 0.014 0.000 0.835 14 S N -1.932 113.883 115.700 0.192 0.000 2.548 14 S HA 0.018 4.683 4.470 0.325 0.000 0.215 14 S C 1.075 175.799 174.600 0.206 0.000 0.976 14 S CA -0.328 57.983 58.200 0.184 0.000 0.908 14 S CB -0.667 62.643 63.200 0.184 0.000 0.781 14 S HN 0.062 nan 8.310 nan 0.000 0.519 15 Q N 1.976 121.928 119.800 0.254 0.000 2.311 15 Q HA 0.465 5.000 4.340 0.325 0.000 0.272 15 Q C -0.395 175.778 176.000 0.287 0.000 1.012 15 Q CA -0.249 55.702 55.803 0.247 0.000 0.891 15 Q CB 0.306 29.171 28.738 0.212 0.000 1.201 15 Q HN 0.608 nan 8.270 nan 0.000 0.391 16 I N -0.063 120.680 120.570 0.288 0.000 2.957 16 I HA 0.677 5.042 4.170 0.325 0.000 0.310 16 I C -0.755 175.586 176.117 0.374 0.000 1.063 16 I CA -0.826 60.639 61.300 0.275 0.000 1.033 16 I CB 2.346 40.430 38.000 0.140 0.000 1.230 16 I HN 0.461 nan 8.210 nan 0.000 0.447 17 S N 3.508 119.326 115.700 0.197 0.000 2.433 17 S HA 0.681 5.346 4.470 0.325 0.000 0.310 17 S C -0.897 173.722 174.600 0.032 0.000 1.097 17 S CA -0.558 57.708 58.200 0.109 0.000 1.103 17 S CB 0.541 63.582 63.200 -0.266 0.000 0.992 17 S HN 0.741 nan 8.310 nan 0.000 0.469 18 L N 5.961 127.179 121.223 -0.008 0.000 2.257 18 L HA 0.546 5.081 4.340 0.325 0.000 0.290 18 L C -0.455 176.434 176.870 0.032 0.000 1.044 18 L CA 0.382 55.220 54.840 -0.003 0.000 0.810 18 L CB 1.000 43.028 42.059 -0.052 0.000 1.193 18 L HN 0.746 nan 8.230 nan 0.000 0.425 19 Q N 4.286 124.188 119.800 0.170 0.000 2.399 19 Q HA 0.489 5.024 4.340 0.325 0.000 0.276 19 Q C -1.664 174.628 176.000 0.487 0.000 1.098 19 Q CA -0.800 55.141 55.803 0.231 0.000 0.827 19 Q CB 2.625 31.452 28.738 0.149 0.000 1.386 19 Q HN 0.661 nan 8.270 nan 0.000 0.443 20 Y N -1.976 118.516 120.300 0.319 0.000 2.524 20 Y HA 0.706 5.441 4.550 0.307 0.000 0.344 20 Y C -0.701 175.214 175.900 0.025 0.000 1.012 20 Y CA -1.574 56.600 58.100 0.123 0.000 1.068 20 Y CB 1.074 39.421 38.460 -0.189 0.000 1.249 20 Y HN 0.499 nan 8.280 nan 0.000 0.468 21 R N 1.458 121.832 120.500 -0.210 0.000 2.442 21 R HA 0.451 4.986 4.340 0.325 0.000 0.291 21 R C -0.922 175.178 176.300 -0.332 0.000 1.069 21 R CA 0.254 55.907 56.100 -0.745 0.000 1.022 21 R CB 0.568 30.355 30.300 -0.854 0.000 0.976 21 R HN 0.758 nan 8.270 nan 0.000 0.443 22 S N 3.453 118.910 115.700 -0.406 0.000 2.652 22 S HA 0.527 5.191 4.470 0.325 0.000 0.252 22 S C 0.200 174.677 174.600 -0.206 0.000 1.219 22 S CA 0.274 58.355 58.200 -0.198 0.000 1.151 22 S CB 0.335 63.402 63.200 -0.221 0.000 1.080 22 S HN 1.058 nan 8.310 nan 0.000 0.481 23 G N 3.810 112.511 108.800 -0.165 0.000 2.574 23 G HA2 -0.312 3.843 3.960 0.325 0.000 0.301 23 G HA3 -0.312 3.843 3.960 0.325 0.000 0.301 23 G C 0.745 175.524 174.900 -0.202 0.000 1.166 23 G CA 0.601 45.613 45.100 -0.146 0.000 0.971 23 G HN 1.681 nan 8.290 nan 0.000 0.542 24 S N 0.088 115.680 115.700 -0.179 0.000 2.575 24 S HA 0.623 5.288 4.470 0.325 0.000 0.237 24 S C 0.572 175.039 174.600 -0.220 0.000 0.975 24 S CA 0.965 59.053 58.200 -0.187 0.000 0.960 24 S CB 0.217 63.349 63.200 -0.113 0.000 0.822 24 S HN 2.029 nan 8.310 nan 0.000 0.472 25 S N -0.287 115.245 115.700 -0.281 0.000 2.745 25 S HA 0.816 5.481 4.470 0.325 0.000 0.306 25 S C -1.601 172.736 174.600 -0.438 0.000 1.137 25 S CA -1.043 57.011 58.200 -0.242 0.000 0.900 25 S CB 0.500 63.630 63.200 -0.116 0.000 1.176 25 S HN 0.463 nan 8.310 nan 0.000 0.520 26 W N 0.006 121.211 121.300 -0.158 0.000 2.632 26 W HA 0.743 5.597 4.660 0.324 0.000 0.328 26 W C -0.268 176.101 176.519 -0.250 0.000 1.044 26 W CA -0.572 56.653 57.345 -0.201 0.000 1.225 26 W CB 2.184 31.562 29.460 -0.136 0.000 1.396 26 W HN 0.968 nan 8.180 nan 0.000 0.499 27 A N 2.147 124.847 122.820 -0.200 0.000 2.330 27 A HA 0.436 4.951 4.320 0.325 0.000 0.313 27 A C -1.240 176.256 177.584 -0.146 0.000 1.124 27 A CA -0.782 51.092 52.037 -0.273 0.000 0.774 27 A CB 0.379 19.020 19.000 -0.598 0.000 1.198 27 A HN 0.763 nan 8.150 nan 0.000 0.465 28 H N 1.279 120.301 119.070 -0.079 0.000 2.928 28 H HA 0.318 5.014 4.556 0.233 0.000 0.338 28 H C 0.963 176.365 175.328 0.124 0.000 1.047 28 H CA 1.872 57.915 56.048 -0.008 0.000 1.435 28 H CB 1.059 30.773 29.762 -0.080 0.000 1.428 28 H HN 0.579 nan 8.280 nan 0.000 0.590 29 T N 2.738 117.100 114.554 -0.321 0.000 2.980 29 T HA 0.250 4.795 4.350 0.325 0.000 0.252 29 T C -0.515 174.070 174.700 -0.192 0.000 0.962 29 T CA 0.499 62.587 62.100 -0.020 0.000 0.932 29 T CB 0.158 69.228 68.868 0.337 0.000 1.188 29 T HN 0.612 nan 8.240 nan 0.000 0.500 30 c N 0.064 118.382 118.600 -0.470 0.000 3.311 30 c HA 0.776 5.541 4.570 0.325 0.000 0.325 30 c C 0.793 174.856 174.090 -0.045 0.000 1.352 30 c CA -0.965 55.270 56.329 -0.158 0.000 1.308 30 c CB 1.213 43.655 42.510 -0.113 0.000 1.619 30 c HN 0.562 nan 8.230 nan 0.000 0.469 31 G N -0.131 108.758 108.800 0.149 0.000 2.532 31 G HA2 0.794 4.949 3.960 0.325 0.000 0.291 31 G HA3 0.794 4.949 3.960 0.325 0.000 0.291 31 G C -0.233 174.728 174.900 0.101 0.000 1.349 31 G CA 0.202 45.450 45.100 0.246 0.000 1.038 31 G HN 1.466 nan 8.290 nan 0.000 0.518 32 G N -2.504 106.368 108.800 0.120 0.000 2.523 32 G HA2 0.517 4.672 3.960 0.325 0.000 0.291 32 G HA3 0.517 4.672 3.960 0.325 0.000 0.291 32 G C -1.386 173.569 174.900 0.091 0.000 1.450 32 G CA -0.388 44.752 45.100 0.065 0.000 0.790 32 G HN 0.662 nan 8.290 nan 0.000 0.496 33 T N 0.728 115.325 114.554 0.071 0.000 2.812 33 T HA 0.463 5.008 4.350 0.325 0.000 0.282 33 T C -0.486 174.271 174.700 0.095 0.000 0.990 33 T CA -0.361 61.791 62.100 0.087 0.000 0.960 33 T CB 1.606 70.510 68.868 0.060 0.000 0.948 33 T HN 0.557 nan 8.240 nan 0.000 0.438 34 L N 5.552 126.840 121.223 0.107 0.000 2.418 34 L HA 0.399 4.934 4.340 0.325 0.000 0.274 34 L C 0.807 177.739 176.870 0.103 0.000 1.135 34 L CA 0.296 55.198 54.840 0.103 0.000 0.870 34 L CB -0.088 42.029 42.059 0.096 0.000 1.154 34 L HN 0.776 nan 8.230 nan 0.000 0.462 35 I N 0.841 121.479 120.570 0.114 0.000 4.323 35 I HA 0.412 4.777 4.170 0.325 0.000 0.328 35 I C 0.460 176.635 176.117 0.096 0.000 1.310 35 I CA -0.204 61.151 61.300 0.090 0.000 1.186 35 I CB 0.003 38.040 38.000 0.062 0.000 1.130 35 I HN 0.386 nan 8.210 nan 0.000 0.411 36 R N 1.028 121.619 120.500 0.152 0.000 2.817 36 R HA 0.396 4.931 4.340 0.325 0.000 0.268 36 R C 0.025 176.406 176.300 0.136 0.000 1.027 36 R CA -0.631 55.564 56.100 0.159 0.000 0.928 36 R CB 0.893 31.353 30.300 0.266 0.000 1.228 36 R HN 0.051 nan 8.270 nan 0.000 0.469 37 Q N 0.815 120.675 119.800 0.100 0.000 2.364 37 Q HA -0.109 4.426 4.340 0.325 0.000 0.207 37 Q C 0.467 176.486 176.000 0.031 0.000 0.970 37 Q CA 1.428 57.265 55.803 0.057 0.000 0.888 37 Q CB 0.121 28.882 28.738 0.039 0.000 0.951 37 Q HN 0.418 nan 8.270 nan 0.000 0.469 38 N N -1.715 117.007 118.700 0.036 0.000 2.299 38 N HA 0.049 4.984 4.740 0.325 0.000 0.246 38 N C -1.407 173.948 175.510 -0.259 0.000 1.254 38 N CA -0.161 52.816 53.050 -0.122 0.000 0.879 38 N CB -0.033 38.334 38.487 -0.201 0.000 1.214 38 N HN 0.044 nan 8.380 nan 0.000 0.510 39 W N 0.136 121.425 121.300 -0.018 0.000 2.998 39 W HA 0.627 5.476 4.660 0.315 0.000 0.335 39 W C -0.897 175.612 176.519 -0.017 0.000 1.110 39 W CA -0.754 56.575 57.345 -0.027 0.000 1.230 39 W CB 1.993 31.428 29.460 -0.042 0.000 1.405 39 W HN -0.314 nan 8.180 nan 0.000 0.493 40 V N 4.520 124.575 119.914 0.235 0.000 2.604 40 V HA 0.457 4.772 4.120 0.325 0.000 0.305 40 V C -0.226 175.953 176.094 0.142 0.000 1.043 40 V CA -1.171 61.213 62.300 0.141 0.000 0.888 40 V CB 1.857 33.718 31.823 0.064 0.000 0.995 40 V HN 0.600 nan 8.190 nan 0.000 0.429 41 M N 4.374 124.033 119.600 0.098 0.000 2.129 41 M HA 0.601 5.276 4.480 0.325 0.000 0.348 41 M C -0.410 175.905 176.300 0.024 0.000 1.116 41 M CA 0.413 55.758 55.300 0.074 0.000 1.022 41 M CB 1.283 33.925 32.600 0.070 0.000 1.599 41 M HN 0.830 nan 8.290 nan 0.000 0.449 42 T N 2.826 117.370 114.554 -0.018 0.000 2.626 42 T HA 0.833 5.378 4.350 0.325 0.000 0.279 42 T C -1.348 173.253 174.700 -0.165 0.000 0.983 42 T CA -0.439 61.608 62.100 -0.088 0.000 1.059 42 T CB 1.457 70.250 68.868 -0.124 0.000 1.396 42 T HN 0.806 nan 8.240 nan 0.000 0.519 43 A N 0.420 123.079 122.820 -0.268 0.000 2.310 43 A HA 0.722 5.237 4.320 0.325 0.000 0.299 43 A C 1.477 178.752 177.584 -0.515 0.000 1.147 43 A CA 0.224 52.024 52.037 -0.395 0.000 0.818 43 A CB 0.292 18.988 19.000 -0.507 0.000 1.096 43 A HN 1.144 nan 8.150 nan 0.000 0.495 44 A N 1.102 123.519 122.820 -0.672 0.000 1.908 44 A HA -0.189 4.326 4.320 0.325 0.000 0.218 44 A C 1.837 178.989 177.584 -0.721 0.000 1.181 44 A CA 1.906 53.448 52.037 -0.826 0.000 0.627 44 A CB -1.129 16.998 19.000 -1.454 0.000 0.818 44 A HN 1.124 nan 8.150 nan 0.000 0.445 45 H N -1.627 117.001 119.070 -0.737 0.000 2.518 45 H HA -0.109 4.652 4.556 0.341 0.000 0.289 45 H C 1.817 177.112 175.328 -0.054 0.000 1.051 45 H CA 1.421 57.388 56.048 -0.135 0.000 1.280 45 H CB -0.697 29.105 29.762 0.068 0.000 1.380 45 H HN 0.427 nan 8.280 nan 0.000 0.566 46 c N 1.486 119.783 118.600 -0.505 0.000 2.432 46 c HA -0.018 4.747 4.570 0.325 0.000 0.280 46 c C 2.342 176.328 174.090 -0.174 0.000 1.353 46 c CA 0.848 56.991 56.329 -0.310 0.000 1.766 46 c CB -0.627 41.652 42.510 -0.385 0.000 1.924 46 c HN 0.683 nan 8.230 nan 0.000 0.509 47 V N -3.028 116.765 119.914 -0.201 0.000 3.043 47 V HA 0.288 4.603 4.120 0.325 0.000 0.357 47 V C 0.794 176.945 176.094 0.094 0.000 1.372 47 V CA 0.348 62.562 62.300 -0.144 0.000 1.214 47 V CB -0.564 31.048 31.823 -0.351 0.000 1.224 47 V HN 0.186 nan 8.190 nan 0.000 0.507 48 D N 1.724 122.214 120.400 0.149 0.000 2.117 48 D HA -0.026 4.809 4.640 0.325 0.000 0.198 48 D C 1.219 177.628 176.300 0.181 0.000 0.982 48 D CA 0.992 55.120 54.000 0.213 0.000 0.828 48 D CB 0.127 41.090 40.800 0.271 0.000 0.967 48 D HN 0.518 nan 8.370 nan 0.000 0.464 49 R N 1.042 121.649 120.500 0.179 0.000 2.543 49 R HA 0.148 4.683 4.340 0.325 0.000 0.277 49 R C 0.321 176.710 176.300 0.147 0.000 1.074 49 R CA -0.091 56.078 56.100 0.116 0.000 1.076 49 R CB 0.553 30.868 30.300 0.025 0.000 0.993 49 R HN -0.076 nan 8.270 nan 0.000 0.459 50 E N 2.984 123.224 120.200 0.068 0.000 2.346 50 E HA 0.058 4.603 4.350 0.325 0.000 0.317 50 E C -0.523 176.052 176.600 -0.042 0.000 1.404 50 E CA -0.045 56.392 56.400 0.062 0.000 1.534 50 E CB -0.207 29.519 29.700 0.043 0.000 1.309 50 E HN 0.309 nan 8.360 nan 0.000 0.499 51 L N -0.260 120.849 121.223 -0.189 0.000 2.416 51 L HA 0.433 4.968 4.340 0.325 0.000 0.263 51 L C 0.581 177.168 176.870 -0.472 0.000 1.065 51 L CA -1.046 53.530 54.840 -0.441 0.000 0.798 51 L CB 1.238 42.818 42.059 -0.799 0.000 1.267 51 L HN -0.014 nan 8.230 nan 0.000 0.467 52 T N 1.038 115.383 114.554 -0.350 0.000 2.749 52 T HA 0.466 5.011 4.350 0.325 0.000 0.295 52 T C -0.639 174.004 174.700 -0.095 0.000 0.936 52 T CA 0.015 62.038 62.100 -0.129 0.000 1.060 52 T CB -0.139 68.707 68.868 -0.038 0.000 0.904 52 T HN 0.096 nan 8.240 nan 0.000 0.500 53 F N 2.662 122.765 119.950 0.255 0.000 2.538 53 F HA 0.691 5.412 4.527 0.324 0.000 0.325 53 F C 0.697 176.609 175.800 0.186 0.000 1.066 53 F CA -1.264 56.900 58.000 0.273 0.000 0.946 53 F CB 1.658 40.743 39.000 0.142 0.000 1.199 53 F HN 0.433 nan 8.300 nan 0.000 0.473 54 R N 0.093 120.758 120.500 0.275 0.000 2.808 54 R HA 0.909 5.444 4.340 0.325 0.000 0.272 54 R C -2.353 173.927 176.300 -0.033 0.000 0.995 54 R CA -0.932 55.126 56.100 -0.071 0.000 0.917 54 R CB 1.756 31.690 30.300 -0.610 0.000 1.217 54 R HN 0.442 nan 8.270 nan 0.000 0.471 55 V N 1.792 121.663 119.914 -0.072 0.000 2.581 55 V HA 0.459 4.774 4.120 0.325 0.000 0.303 55 V C -0.702 175.337 176.094 -0.092 0.000 1.041 55 V CA -0.750 61.519 62.300 -0.052 0.000 0.907 55 V CB 2.089 33.892 31.823 -0.033 0.000 0.994 55 V HN 0.582 nan 8.190 nan 0.000 0.442 56 V N 5.419 125.278 119.914 -0.092 0.000 2.409 56 V HA 0.513 4.828 4.120 0.325 0.000 0.291 56 V C -0.109 175.921 176.094 -0.107 0.000 1.020 56 V CA -0.617 61.576 62.300 -0.179 0.000 0.848 56 V CB 1.651 33.342 31.823 -0.221 0.000 0.990 56 V HN 0.723 nan 8.190 nan 0.000 0.430 57 V N 1.685 121.523 119.914 -0.126 0.000 2.834 57 V HA 0.990 5.305 4.120 0.325 0.000 0.313 57 V C 1.001 177.067 176.094 -0.047 0.000 1.060 57 V CA 0.126 62.411 62.300 -0.024 0.000 0.989 57 V CB 1.101 32.922 31.823 -0.004 0.000 1.041 57 V HN 1.555 nan 8.190 nan 0.000 0.459 58 G N 1.297 110.132 108.800 0.060 0.000 2.176 58 G HA2 -0.243 3.912 3.960 0.325 0.000 0.252 58 G HA3 -0.243 3.912 3.960 0.325 0.000 0.252 58 G C -0.089 174.826 174.900 0.025 0.000 1.024 58 G CA 0.614 45.748 45.100 0.057 0.000 0.755 58 G HN 1.428 nan 8.290 nan 0.000 0.507 59 E N -0.941 119.331 120.200 0.120 0.000 2.197 59 E HA 0.681 5.226 4.350 0.325 0.000 0.281 59 E C 0.709 177.580 176.600 0.452 0.000 0.995 59 E CA -0.752 55.736 56.400 0.147 0.000 0.808 59 E CB 0.888 30.584 29.700 -0.006 0.000 1.093 59 E HN 0.389 nan 8.360 nan 0.000 0.394 60 H N 2.844 122.076 119.070 0.270 0.000 2.348 60 H HA 0.351 5.103 4.556 0.326 0.000 0.233 60 H C -0.520 175.061 175.328 0.423 0.000 0.889 60 H CA 0.035 56.295 56.048 0.353 0.000 1.034 60 H CB 0.581 30.438 29.762 0.158 0.000 1.393 60 H HN 0.395 nan 8.280 nan 0.000 0.422 61 N N 1.188 119.996 118.700 0.180 0.000 2.446 61 N HA 0.110 5.045 4.740 0.325 0.000 0.265 61 N C 0.549 176.053 175.510 -0.010 0.000 0.975 61 N CA -0.099 53.000 53.050 0.082 0.000 0.928 61 N CB 1.326 39.861 38.487 0.080 0.000 1.160 61 N HN 0.358 nan 8.380 nan 0.000 0.495 62 L N 3.049 124.196 121.223 -0.128 0.000 2.265 62 L HA -0.080 4.455 4.340 0.325 0.000 0.215 62 L C 0.818 177.635 176.870 -0.087 0.000 1.117 62 L CA 1.194 55.892 54.840 -0.236 0.000 0.782 62 L CB -0.107 41.742 42.059 -0.349 0.000 0.914 62 L HN 0.552 nan 8.230 nan 0.000 0.441 63 N N -1.707 116.971 118.700 -0.036 0.000 2.205 63 N HA 0.119 5.054 4.740 0.325 0.000 0.201 63 N C -0.213 175.303 175.510 0.010 0.000 1.128 63 N CA -0.102 52.943 53.050 -0.008 0.000 0.867 63 N CB 0.651 39.137 38.487 -0.002 0.000 0.996 63 N HN 0.282 nan 8.380 nan 0.000 0.503 64 Q N 0.266 120.079 119.800 0.021 0.000 2.379 64 Q HA 0.252 4.787 4.340 0.325 0.000 0.278 64 Q C -1.465 174.559 176.000 0.040 0.000 1.068 64 Q CA -0.961 54.860 55.803 0.031 0.000 0.816 64 Q CB 1.851 30.612 28.738 0.037 0.000 1.387 64 Q HN 0.019 nan 8.270 nan 0.000 0.413 65 N N 1.417 120.139 118.700 0.036 0.000 2.431 65 N HA -0.026 4.909 4.740 0.325 0.000 0.265 65 N C -0.252 175.271 175.510 0.021 0.000 1.184 65 N CA 0.656 53.730 53.050 0.039 0.000 0.943 65 N CB 0.638 39.144 38.487 0.031 0.000 1.080 65 N HN 0.517 nan 8.380 nan 0.000 0.477 66 D N 2.875 123.280 120.400 0.009 0.000 2.289 66 D HA 0.080 4.915 4.640 0.325 0.000 0.207 66 D C 1.067 177.312 176.300 -0.092 0.000 0.966 66 D CA 1.011 54.993 54.000 -0.029 0.000 0.868 66 D CB 0.056 40.839 40.800 -0.029 0.000 0.943 66 D HN 0.818 nan 8.370 nan 0.000 0.514 67 G N 0.856 109.614 108.800 -0.071 0.000 2.176 67 G HA2 -0.299 3.856 3.960 0.325 0.000 0.253 67 G HA3 -0.299 3.856 3.960 0.325 0.000 0.253 67 G C 1.064 175.884 174.900 -0.134 0.000 0.979 67 G CA 1.166 46.217 45.100 -0.081 0.000 0.641 67 G HN 0.436 nan 8.290 nan 0.000 0.530 68 T N -2.380 112.058 114.554 -0.193 0.000 3.058 68 T HA 0.471 5.016 4.350 0.325 0.000 0.278 68 T C 0.419 175.014 174.700 -0.175 0.000 0.974 68 T CA 0.623 62.579 62.100 -0.241 0.000 0.893 68 T CB 0.855 69.380 68.868 -0.572 0.000 1.138 68 T HN 0.329 nan 8.240 nan 0.000 0.529 69 E N 2.034 122.114 120.200 -0.199 0.000 2.390 69 E HA 0.443 4.988 4.350 0.325 0.000 0.261 69 E C -0.340 176.025 176.600 -0.392 0.000 1.076 69 E CA 0.065 56.246 56.400 -0.365 0.000 0.905 69 E CB 0.470 29.793 29.700 -0.628 0.000 0.984 69 E HN 0.467 nan 8.360 nan 0.000 0.427 70 Q N 1.568 121.101 119.800 -0.446 0.000 2.310 70 Q HA 0.344 4.879 4.340 0.325 0.000 0.270 70 Q C -1.343 174.404 176.000 -0.423 0.000 1.025 70 Q CA -0.539 55.080 55.803 -0.306 0.000 0.772 70 Q CB 1.396 30.055 28.738 -0.130 0.000 1.253 70 Q HN 0.507 nan 8.270 nan 0.000 0.450 71 Y N 1.120 121.354 120.300 -0.110 0.000 2.335 71 Y HA 0.520 5.262 4.550 0.321 0.000 0.339 71 Y C -0.175 175.626 175.900 -0.164 0.000 0.987 71 Y CA -0.883 57.110 58.100 -0.179 0.000 1.140 71 Y CB 1.229 39.550 38.460 -0.233 0.000 1.173 71 Y HN 0.268 nan 8.280 nan 0.000 0.486 72 V N 2.668 122.551 119.914 -0.052 0.000 2.638 72 V HA 0.614 4.929 4.120 0.325 0.000 0.306 72 V C 0.383 176.432 176.094 -0.076 0.000 1.052 72 V CA -1.152 61.113 62.300 -0.058 0.000 0.885 72 V CB 1.783 33.571 31.823 -0.058 0.000 0.999 72 V HN 0.946 nan 8.190 nan 0.000 0.424 73 G N 2.373 111.142 108.800 -0.052 0.000 2.527 73 G HA2 0.436 4.591 3.960 0.325 0.000 0.248 73 G HA3 0.436 4.591 3.960 0.325 0.000 0.248 73 G C -0.339 174.557 174.900 -0.007 0.000 1.231 73 G CA -0.321 44.769 45.100 -0.016 0.000 0.838 73 G HN 0.594 nan 8.290 nan 0.000 0.570 74 V N 1.738 121.680 119.914 0.046 0.000 2.427 74 V HA 0.085 4.400 4.120 0.325 0.000 0.268 74 V C 1.256 177.360 176.094 0.018 0.000 1.046 74 V CA 0.137 62.453 62.300 0.027 0.000 0.970 74 V CB 1.158 33.041 31.823 0.100 0.000 1.001 74 V HN 1.005 nan 8.190 nan 0.000 0.476 75 Q N 4.581 124.347 119.800 -0.056 0.000 2.297 75 Q HA 0.163 4.698 4.340 0.325 0.000 0.203 75 Q C 0.727 176.697 176.000 -0.049 0.000 0.931 75 Q CA 0.730 56.501 55.803 -0.053 0.000 0.885 75 Q CB 0.534 29.212 28.738 -0.100 0.000 0.991 75 Q HN 0.684 nan 8.270 nan 0.000 0.498 76 K N 0.301 120.649 120.400 -0.087 0.000 2.523 76 K HA 0.448 4.963 4.320 0.325 0.000 0.257 76 K C -1.783 174.806 176.600 -0.018 0.000 0.932 76 K CA -0.527 55.733 56.287 -0.046 0.000 0.812 76 K CB 1.662 34.122 32.500 -0.067 0.000 1.326 76 K HN 0.073 nan 8.250 nan 0.000 0.433 77 I N 3.606 124.203 120.570 0.044 0.000 2.436 77 I HA 0.325 4.690 4.170 0.325 0.000 0.289 77 I C -0.879 175.305 176.117 0.112 0.000 1.010 77 I CA -1.190 60.150 61.300 0.067 0.000 1.098 77 I CB 2.105 40.134 38.000 0.048 0.000 1.266 77 I HN 0.217 nan 8.210 nan 0.000 0.434 78 V N 7.177 127.189 119.914 0.162 0.000 2.326 78 V HA 0.309 4.624 4.120 0.325 0.000 0.281 78 V C 0.117 176.359 176.094 0.247 0.000 1.015 78 V CA -0.646 61.764 62.300 0.183 0.000 0.823 78 V CB 1.589 33.504 31.823 0.153 0.000 1.009 78 V HN 0.399 nan 8.190 nan 0.000 0.436 79 V N 3.799 123.829 119.914 0.194 0.000 2.686 79 V HA 0.274 4.589 4.120 0.325 0.000 0.295 79 V C 0.635 176.844 176.094 0.190 0.000 1.057 79 V CA -0.680 61.715 62.300 0.158 0.000 1.012 79 V CB 1.279 33.167 31.823 0.109 0.000 1.006 79 V HN 0.817 nan 8.190 nan 0.000 0.477 80 H N 6.923 125.923 119.070 -0.117 0.000 3.001 80 H HA 0.044 4.793 4.556 0.322 0.000 0.334 80 H C -1.611 173.590 175.328 -0.213 0.000 1.034 80 H CA -1.109 54.662 56.048 -0.462 0.000 1.420 80 H CB 1.702 31.001 29.762 -0.772 0.000 1.405 80 H HN 0.377 nan 8.280 nan 0.000 0.593 81 P HA -0.113 nan 4.420 nan 0.000 0.226 81 P C 0.268 177.495 177.300 -0.122 0.000 1.153 81 P CA 1.106 64.044 63.100 -0.270 0.000 0.777 81 P CB 0.045 31.476 31.700 -0.449 0.000 0.794 82 Y N -2.657 117.717 120.300 0.123 0.000 2.457 82 Y HA 0.162 4.907 4.550 0.326 0.000 0.263 82 Y C 1.324 177.181 175.900 -0.072 0.000 1.164 82 Y CA -1.784 56.176 58.100 -0.234 0.000 1.274 82 Y CB -1.118 36.814 38.460 -0.880 0.000 1.097 82 Y HN 0.049 nan 8.280 nan 0.000 0.523 83 W N 3.322 124.648 121.300 0.044 0.000 2.223 83 W HA 0.095 4.962 4.660 0.344 0.000 0.334 83 W C -0.539 176.026 176.519 0.076 0.000 1.334 83 W CA 0.351 57.748 57.345 0.087 0.000 1.246 83 W CB 0.624 30.117 29.460 0.055 0.000 1.184 83 W HN 0.068 nan 8.180 nan 0.000 0.563 84 N N 3.944 122.132 118.700 -0.853 0.000 2.519 84 N HA 0.046 4.981 4.740 0.325 0.000 0.286 84 N C 0.463 175.152 175.510 -1.368 0.000 1.079 84 N CA -0.203 52.347 53.050 -0.833 0.000 0.878 84 N CB 1.648 39.905 38.487 -0.383 0.000 1.375 84 N HN 0.460 nan 8.380 nan 0.000 0.514 85 T N 0.984 114.883 114.554 -1.092 0.000 2.849 85 T HA -0.076 4.469 4.350 0.325 0.000 0.270 85 T C 0.243 174.722 174.700 -0.370 0.000 1.066 85 T CA 1.397 63.120 62.100 -0.628 0.000 1.130 85 T CB -0.046 68.785 68.868 -0.063 0.000 0.864 85 T HN 0.491 nan 8.240 nan 0.000 0.481 86 D N 0.761 120.966 120.400 -0.324 0.000 2.342 86 D HA 0.128 4.963 4.640 0.325 0.000 0.221 86 D C 0.074 176.243 176.300 -0.219 0.000 1.101 86 D CA 0.202 54.080 54.000 -0.205 0.000 0.837 86 D CB 0.304 41.020 40.800 -0.138 0.000 0.938 86 D HN 0.355 nan 8.370 nan 0.000 0.508 87 D N 0.757 120.966 120.400 -0.319 0.000 2.735 87 D HA -0.017 4.818 4.640 0.325 0.000 0.291 87 D C 0.963 177.104 176.300 -0.265 0.000 1.205 87 D CA -0.363 53.492 54.000 -0.243 0.000 0.777 87 D CB 0.460 41.148 40.800 -0.187 0.000 1.234 87 D HN -0.228 nan 8.370 nan 0.000 0.520 88 V N 1.639 121.413 119.914 -0.233 0.000 2.594 88 V HA -0.099 4.216 4.120 0.325 0.000 0.253 88 V C 2.049 178.080 176.094 -0.106 0.000 1.069 88 V CA 2.387 64.648 62.300 -0.065 0.000 1.082 88 V CB -0.236 31.554 31.823 -0.056 0.000 0.680 88 V HN 0.475 nan 8.190 nan 0.000 0.469 89 A N -0.393 122.293 122.820 -0.224 0.000 2.121 89 A HA 0.101 4.616 4.320 0.325 0.000 0.218 89 A C 2.313 179.870 177.584 -0.044 0.000 1.154 89 A CA 1.551 53.481 52.037 -0.179 0.000 0.679 89 A CB -0.624 18.278 19.000 -0.162 0.000 0.795 89 A HN 0.809 nan 8.150 nan 0.000 0.458 90 A N -1.344 121.463 122.820 -0.022 0.000 2.066 90 A HA 0.426 4.941 4.320 0.325 0.000 0.218 90 A C 1.666 179.243 177.584 -0.013 0.000 1.157 90 A CA 1.592 53.643 52.037 0.024 0.000 0.670 90 A CB -0.850 18.197 19.000 0.078 0.000 0.804 90 A HN 2.046 nan 8.150 nan 0.000 0.453 91 G N -2.593 106.234 108.800 0.045 0.000 2.512 91 G HA2 -0.031 4.124 3.960 0.325 0.000 0.210 91 G HA3 -0.031 4.124 3.960 0.325 0.000 0.210 91 G C 0.150 175.106 174.900 0.095 0.000 1.295 91 G CA -0.019 45.059 45.100 -0.036 0.000 0.934 91 G HN 1.092 nan 8.290 nan 0.000 0.554 92 Y N -1.310 119.028 120.300 0.063 0.000 4.490 92 Y HA -0.149 4.595 4.550 0.323 0.000 0.233 92 Y C 0.881 176.678 175.900 -0.171 0.000 1.101 92 Y CA 0.991 58.975 58.100 -0.194 0.000 2.010 92 Y CB -1.797 36.594 38.460 -0.115 0.000 1.622 92 Y HN 0.759 nan 8.280 nan 0.000 0.675 93 D N 1.669 122.015 120.400 -0.090 0.000 2.551 93 D HA 0.468 5.303 4.640 0.325 0.000 0.223 93 D C -0.058 175.967 176.300 -0.459 0.000 1.144 93 D CA 0.399 54.148 54.000 -0.419 0.000 1.025 93 D CB -0.375 40.321 40.800 -0.173 0.000 1.085 93 D HN 0.459 nan 8.370 nan 0.000 0.506 94 I N 0.790 121.048 120.570 -0.519 0.000 2.775 94 I HA 0.638 5.003 4.170 0.325 0.000 0.295 94 I C -1.926 174.036 176.117 -0.259 0.000 1.287 94 I CA -0.556 60.507 61.300 -0.395 0.000 1.029 94 I CB 1.738 39.422 38.000 -0.526 0.000 1.282 94 I HN 0.231 nan 8.210 nan 0.000 0.426 95 A N 7.134 129.918 122.820 -0.060 0.000 2.594 95 A HA 0.812 5.327 4.320 0.325 0.000 0.295 95 A C -2.114 175.577 177.584 0.179 0.000 1.071 95 A CA -0.553 51.550 52.037 0.109 0.000 0.685 95 A CB 1.771 20.740 19.000 -0.052 0.000 1.285 95 A HN 0.609 nan 8.150 nan 0.000 0.405 96 L N 1.329 122.698 121.223 0.244 0.000 2.346 96 L HA 0.615 5.150 4.340 0.325 0.000 0.276 96 L C -1.025 176.015 176.870 0.283 0.000 1.006 96 L CA -0.579 54.404 54.840 0.238 0.000 0.817 96 L CB 1.701 43.838 42.059 0.129 0.000 1.272 96 L HN 0.605 nan 8.230 nan 0.000 0.421 97 L N 3.234 124.604 121.223 0.246 0.000 2.325 97 L HA 0.555 5.090 4.340 0.325 0.000 0.281 97 L C -0.130 176.641 176.870 -0.165 0.000 1.004 97 L CA -0.506 54.365 54.840 0.052 0.000 0.823 97 L CB 1.693 43.734 42.059 -0.029 0.000 1.236 97 L HN 0.562 nan 8.230 nan 0.000 0.415 98 R N 3.545 123.712 120.500 -0.555 0.000 2.265 98 R HA 0.550 5.085 4.340 0.325 0.000 0.314 98 R C -0.737 175.250 176.300 -0.522 0.000 1.053 98 R CA -0.468 54.974 56.100 -1.096 0.000 0.931 98 R CB 0.708 30.202 30.300 -1.343 0.000 1.024 98 R HN 0.597 nan 8.270 nan 0.000 0.457 99 L N 3.480 124.442 121.223 -0.436 0.000 2.421 99 L HA 0.310 4.845 4.340 0.325 0.000 0.263 99 L C 1.390 178.142 176.870 -0.197 0.000 1.122 99 L CA -0.409 54.293 54.840 -0.230 0.000 0.804 99 L CB 1.282 43.246 42.059 -0.160 0.000 1.150 99 L HN 0.809 nan 8.230 nan 0.000 0.457 100 A N 1.335 124.083 122.820 -0.119 0.000 2.014 100 A HA -0.008 4.507 4.320 0.325 0.000 0.218 100 A C 0.743 178.280 177.584 -0.079 0.000 1.163 100 A CA 1.027 53.011 52.037 -0.089 0.000 0.652 100 A CB -0.070 18.901 19.000 -0.049 0.000 0.808 100 A HN 0.774 nan 8.150 nan 0.000 0.449 101 Q N -1.182 118.573 119.800 -0.074 0.000 2.433 101 Q HA 0.580 5.115 4.340 0.325 0.000 0.279 101 Q C -0.907 175.055 176.000 -0.062 0.000 1.105 101 Q CA -0.323 55.446 55.803 -0.056 0.000 0.815 101 Q CB 2.001 30.718 28.738 -0.035 0.000 1.403 101 Q HN 0.140 nan 8.270 nan 0.000 0.435 102 S N 0.767 116.442 115.700 -0.043 0.000 2.465 102 S HA 0.387 5.052 4.470 0.325 0.000 0.279 102 S C -0.061 174.528 174.600 -0.017 0.000 1.201 102 S CA -0.744 57.438 58.200 -0.029 0.000 1.053 102 S CB 0.221 63.413 63.200 -0.013 0.000 0.953 102 S HN 0.461 nan 8.310 nan 0.000 0.488 103 V N 2.662 122.567 119.914 -0.014 0.000 3.051 103 V HA 0.448 4.763 4.120 0.325 0.000 0.306 103 V C 0.387 176.483 176.094 0.003 0.000 1.083 103 V CA -0.398 61.897 62.300 -0.009 0.000 1.104 103 V CB 0.439 32.257 31.823 -0.009 0.000 1.027 103 V HN 0.660 nan 8.190 nan 0.000 0.483 104 T N 5.354 119.911 114.554 0.004 0.000 2.806 104 T HA 0.559 5.104 4.350 0.325 0.000 0.290 104 T C -0.032 174.680 174.700 0.020 0.000 0.966 104 T CA -0.260 61.847 62.100 0.011 0.000 1.060 104 T CB 0.662 69.536 68.868 0.010 0.000 0.927 104 T HN 0.605 nan 8.240 nan 0.000 0.485 105 L N 4.354 125.589 121.223 0.019 0.000 2.375 105 L HA 0.568 5.103 4.340 0.325 0.000 0.271 105 L C 0.514 177.394 176.870 0.016 0.000 1.107 105 L CA -0.654 54.199 54.840 0.021 0.000 0.806 105 L CB 0.542 42.611 42.059 0.016 0.000 1.146 105 L HN 0.812 nan 8.230 nan 0.000 0.447 106 N N -1.540 117.167 118.700 0.012 0.000 3.441 106 N HA 0.062 4.997 4.740 0.325 0.000 0.313 106 N C 0.131 175.588 175.510 -0.088 0.000 1.526 106 N CA -0.186 52.856 53.050 -0.014 0.000 0.871 106 N CB 0.325 38.837 38.487 0.042 0.000 1.779 106 N HN 0.331 nan 8.380 nan 0.000 0.529 107 S N -2.017 113.546 115.700 -0.229 0.000 2.474 107 S HA -0.048 4.617 4.470 0.325 0.000 0.235 107 S C 0.437 174.719 174.600 -0.530 0.000 0.997 107 S CA 0.652 58.602 58.200 -0.417 0.000 0.949 107 S CB -0.773 62.096 63.200 -0.552 0.000 0.766 107 S HN 0.541 nan 8.310 nan 0.000 0.517 108 Y N 0.764 121.049 120.300 -0.025 0.000 2.449 108 Y HA 0.520 5.262 4.550 0.320 0.000 0.254 108 Y C 0.214 176.122 175.900 0.013 0.000 1.140 108 Y CA -0.561 57.532 58.100 -0.012 0.000 1.272 108 Y CB 0.613 39.067 38.460 -0.010 0.000 1.114 108 Y HN 0.109 nan 8.280 nan 0.000 0.525 109 V N 1.781 121.757 119.914 0.104 0.000 2.462 109 V HA 0.410 4.725 4.120 0.325 0.000 0.288 109 V C -0.719 175.404 176.094 0.049 0.000 1.020 109 V CA -0.746 61.605 62.300 0.086 0.000 0.857 109 V CB 1.351 33.219 31.823 0.076 0.000 1.013 109 V HN -0.014 nan 8.190 nan 0.000 0.431 110 Q N 3.038 122.872 119.800 0.057 0.000 2.501 110 Q HA 0.627 5.162 4.340 0.325 0.000 0.288 110 Q C -0.998 175.043 176.000 0.069 0.000 1.051 110 Q CA -0.785 55.046 55.803 0.046 0.000 0.788 110 Q CB 3.271 32.027 28.738 0.029 0.000 1.469 110 Q HN 0.601 nan 8.270 nan 0.000 0.416 111 L N 0.661 121.921 121.223 0.063 0.000 2.397 111 L HA 0.446 4.981 4.340 0.325 0.000 0.271 111 L C 1.021 177.945 176.870 0.089 0.000 1.148 111 L CA -0.501 54.384 54.840 0.074 0.000 0.825 111 L CB 0.412 42.507 42.059 0.061 0.000 1.117 111 L HN 0.642 nan 8.230 nan 0.000 0.456 112 G N 2.132 110.995 108.800 0.104 0.000 2.432 112 G HA2 0.402 4.557 3.960 0.325 0.000 0.257 112 G HA3 0.402 4.557 3.960 0.325 0.000 0.257 112 G C -0.335 174.622 174.900 0.095 0.000 1.238 112 G CA -0.394 44.781 45.100 0.125 0.000 0.838 112 G HN 0.328 nan 8.290 nan 0.000 0.547 113 V N 3.313 123.293 119.914 0.110 0.000 2.465 113 V HA 0.306 4.621 4.120 0.325 0.000 0.279 113 V C 0.542 176.664 176.094 0.046 0.000 1.045 113 V CA -0.360 61.985 62.300 0.075 0.000 0.938 113 V CB 1.048 32.923 31.823 0.086 0.000 0.986 113 V HN 0.492 nan 8.190 nan 0.000 0.467 114 L N 6.359 127.586 121.223 0.008 0.000 2.352 114 L HA 0.555 5.090 4.340 0.325 0.000 0.269 114 L C -2.150 174.668 176.870 -0.087 0.000 1.034 114 L CA -1.883 52.932 54.840 -0.042 0.000 0.806 114 L CB 1.415 43.461 42.059 -0.023 0.000 1.244 114 L HN 0.431 nan 8.230 nan 0.000 0.447 115 P HA 0.201 nan 4.420 nan 0.000 0.274 115 P C -0.884 176.357 177.300 -0.099 0.000 1.246 115 P CA -0.572 62.394 63.100 -0.224 0.000 0.795 115 P CB 0.438 31.852 31.700 -0.477 0.000 1.006 116 R N 0.547 121.014 120.500 -0.054 0.000 2.679 116 R HA 0.358 4.893 4.340 0.325 0.000 0.268 116 R C 0.375 176.660 176.300 -0.025 0.000 1.044 116 R CA -0.317 55.768 56.100 -0.025 0.000 1.105 116 R CB 0.021 30.316 30.300 -0.008 0.000 0.989 116 R HN 0.551 nan 8.270 nan 0.000 0.447 117 A N 1.466 124.276 122.820 -0.016 0.000 2.567 117 A HA 0.311 4.826 4.320 0.325 0.000 0.240 117 A C 1.399 178.972 177.584 -0.017 0.000 1.053 117 A CA 0.830 52.858 52.037 -0.015 0.000 0.755 117 A CB -0.369 18.626 19.000 -0.007 0.000 0.978 117 A HN 0.958 nan 8.150 nan 0.000 0.507 118 G N 1.952 110.737 108.800 -0.026 0.000 2.199 118 G HA2 -0.229 3.926 3.960 0.325 0.000 0.254 118 G HA3 -0.229 3.926 3.960 0.325 0.000 0.254 118 G C 0.524 175.418 174.900 -0.011 0.000 0.982 118 G CA 0.533 45.616 45.100 -0.027 0.000 0.632 118 G HN 1.259 nan 8.290 nan 0.000 0.529 119 T N 2.332 116.889 114.554 0.005 0.000 2.902 119 T HA 0.452 4.997 4.350 0.325 0.000 0.301 119 T C 0.368 175.103 174.700 0.059 0.000 1.012 119 T CA 0.498 62.622 62.100 0.039 0.000 1.151 119 T CB 0.860 69.771 68.868 0.072 0.000 0.946 119 T HN 0.265 nan 8.240 nan 0.000 0.542 120 I N 4.336 124.932 120.570 0.044 0.000 2.447 120 I HA 0.330 4.695 4.170 0.325 0.000 0.287 120 I C 0.166 176.294 176.117 0.019 0.000 1.023 120 I CA -0.777 60.542 61.300 0.032 0.000 1.083 120 I CB 1.488 39.490 38.000 0.004 0.000 1.245 120 I HN 0.502 nan 8.210 nan 0.000 0.434 121 L N 4.603 125.824 121.223 -0.004 0.000 2.397 121 L HA 0.415 4.950 4.340 0.325 0.000 0.271 121 L C 1.036 177.878 176.870 -0.047 0.000 1.148 121 L CA -0.340 54.465 54.840 -0.059 0.000 0.825 121 L CB 0.953 42.919 42.059 -0.154 0.000 1.117 121 L HN 0.712 nan 8.230 nan 0.000 0.456 122 A N 2.845 125.636 122.820 -0.048 0.000 2.425 122 A HA 0.054 4.569 4.320 0.325 0.000 0.242 122 A C 0.195 177.749 177.584 -0.050 0.000 1.077 122 A CA -0.300 51.714 52.037 -0.038 0.000 0.781 122 A CB -0.052 18.927 19.000 -0.035 0.000 1.020 122 A HN 0.814 nan 8.150 nan 0.000 0.494 123 N N 0.608 119.283 118.700 -0.041 0.000 2.353 123 N HA -0.064 4.871 4.740 0.325 0.000 0.248 123 N C 0.558 176.032 175.510 -0.060 0.000 1.240 123 N CA 1.541 54.561 53.050 -0.050 0.000 0.862 123 N CB -0.033 38.426 38.487 -0.047 0.000 1.086 123 N HN 0.772 nan 8.380 nan 0.000 0.453 124 N N 0.144 118.801 118.700 -0.072 0.000 2.776 124 N HA -0.213 4.722 4.740 0.325 0.000 0.250 124 N C -1.383 174.060 175.510 -0.111 0.000 1.112 124 N CA 0.941 53.939 53.050 -0.086 0.000 0.733 124 N CB -1.323 37.126 38.487 -0.064 0.000 1.097 124 N HN 0.436 nan 8.380 nan 0.000 0.558 125 S N 1.349 116.976 115.700 -0.123 0.000 2.531 125 S HA 0.270 4.935 4.470 0.325 0.000 0.279 125 S C -2.196 172.287 174.600 -0.195 0.000 1.305 125 S CA -0.679 57.437 58.200 -0.140 0.000 1.058 125 S CB 1.055 64.163 63.200 -0.153 0.000 0.899 125 S HN 0.196 nan 8.310 nan 0.000 0.493 126 P HA 0.291 nan 4.420 nan 0.000 0.271 126 P C -0.865 176.315 177.300 -0.200 0.000 1.220 126 P CA -0.209 62.708 63.100 -0.305 0.000 0.768 126 P CB 0.191 31.831 31.700 -0.100 0.000 0.848 127 c N 3.089 121.494 118.600 -0.325 0.000 3.241 127 c HA 0.531 5.296 4.570 0.325 0.000 0.312 127 c C -0.926 173.085 174.090 -0.131 0.000 1.350 127 c CA -0.459 55.816 56.329 -0.090 0.000 1.415 127 c CB 1.439 43.847 42.510 -0.169 0.000 1.770 127 c HN 0.507 nan 8.230 nan 0.000 0.466 128 Y N 0.857 121.230 120.300 0.122 0.000 2.409 128 Y HA 0.667 5.410 4.550 0.322 0.000 0.343 128 Y C 0.135 175.965 175.900 -0.118 0.000 0.973 128 Y CA -0.510 57.618 58.100 0.047 0.000 1.064 128 Y CB 1.314 39.733 38.460 -0.068 0.000 1.207 128 Y HN 0.640 nan 8.280 nan 0.000 0.452 129 I N 3.455 124.074 120.570 0.081 0.000 2.499 129 I HA 0.517 4.882 4.170 0.325 0.000 0.296 129 I C -0.472 175.599 176.117 -0.076 0.000 0.992 129 I CA -0.155 61.154 61.300 0.015 0.000 1.297 129 I CB 0.980 39.074 38.000 0.157 0.000 1.410 129 I HN 0.785 nan 8.210 nan 0.000 0.507 130 T N 2.734 117.191 114.554 -0.161 0.000 2.906 130 T HA 0.928 5.473 4.350 0.325 0.000 0.295 130 T C -0.375 174.213 174.700 -0.186 0.000 1.061 130 T CA -0.584 61.355 62.100 -0.268 0.000 1.000 130 T CB 1.875 70.446 68.868 -0.495 0.000 1.103 130 T HN 1.060 nan 8.240 nan 0.000 0.486 131 G N -0.110 108.519 108.800 -0.285 0.000 2.316 131 G HA2 0.365 4.520 3.960 0.325 0.000 0.296 131 G HA3 0.365 4.520 3.960 0.325 0.000 0.296 131 G C -1.149 173.562 174.900 -0.315 0.000 1.399 131 G CA -0.881 44.081 45.100 -0.229 0.000 0.833 131 G HN 0.681 nan 8.290 nan 0.000 0.565 132 W N 1.125 122.387 121.300 -0.062 0.000 3.223 132 W HA 0.369 5.101 4.660 0.121 0.000 0.389 132 W C 1.197 177.646 176.519 -0.116 0.000 1.118 132 W CA -0.135 57.096 57.345 -0.189 0.000 1.902 132 W CB 0.768 29.925 29.460 -0.504 0.000 1.094 132 W HN 0.831 nan 8.180 nan 0.000 0.666 133 G N 1.132 110.041 108.800 0.181 0.000 2.712 133 G HA2 0.246 4.401 3.960 0.325 0.000 0.258 133 G HA3 0.246 4.401 3.960 0.325 0.000 0.258 133 G C 0.179 175.154 174.900 0.124 0.000 1.241 133 G CA -0.644 44.565 45.100 0.182 0.000 0.923 133 G HN -0.032 nan 8.290 nan 0.000 0.548 134 L N -0.278 121.018 121.223 0.121 0.000 2.543 134 L HA 0.040 4.575 4.340 0.325 0.000 0.285 134 L C 2.032 178.946 176.870 0.073 0.000 1.236 134 L CA 0.473 55.369 54.840 0.093 0.000 0.871 134 L CB 0.358 42.470 42.059 0.089 0.000 1.121 134 L HN 0.783 nan 8.230 nan 0.000 0.501 135 T N -0.918 113.673 114.554 0.062 0.000 3.081 135 T HA 0.170 4.715 4.350 0.325 0.000 0.250 135 T C 0.763 175.491 174.700 0.048 0.000 1.100 135 T CA 0.033 62.163 62.100 0.051 0.000 1.038 135 T CB 0.195 69.090 68.868 0.044 0.000 0.962 135 T HN 0.562 nan 8.240 nan 0.000 0.516 136 R N 0.425 120.954 120.500 0.050 0.000 2.707 136 R HA 0.412 4.947 4.340 0.325 0.000 0.272 136 R C -1.070 175.259 176.300 0.048 0.000 1.011 136 R CA -0.686 55.441 56.100 0.044 0.000 0.893 136 R CB 1.592 31.915 30.300 0.038 0.000 1.233 136 R HN 0.069 nan 8.270 nan 0.000 0.464 137 T N 3.163 117.743 114.554 0.043 0.000 2.905 137 T HA -0.032 4.513 4.350 0.325 0.000 0.299 137 T C 0.611 175.337 174.700 0.043 0.000 1.024 137 T CA 0.499 62.626 62.100 0.045 0.000 1.151 137 T CB -0.104 68.786 68.868 0.036 0.000 0.987 137 T HN 0.586 nan 8.240 nan 0.000 0.535 138 N N 0.959 119.688 118.700 0.049 0.000 2.725 138 N HA -0.146 4.789 4.740 0.325 0.000 0.249 138 N C 0.573 176.111 175.510 0.047 0.000 1.103 138 N CA 1.071 54.149 53.050 0.047 0.000 0.707 138 N CB -1.138 37.371 38.487 0.038 0.000 1.043 138 N HN 0.837 nan 8.380 nan 0.000 0.553 139 G N -0.276 108.556 108.800 0.052 0.000 2.945 139 G HA2 0.541 4.696 3.960 0.325 0.000 0.156 139 G HA3 0.541 4.696 3.960 0.325 0.000 0.156 139 G C -0.025 174.910 174.900 0.059 0.000 1.375 139 G CA -0.062 45.069 45.100 0.051 0.000 1.039 139 G HN 0.316 nan 8.290 nan 0.000 0.586 140 Q N -0.992 118.844 119.800 0.060 0.000 2.433 140 Q HA 0.634 5.169 4.340 0.325 0.000 0.279 140 Q C -0.824 175.221 176.000 0.075 0.000 1.105 140 Q CA -0.910 54.932 55.803 0.066 0.000 0.815 140 Q CB 1.965 30.736 28.738 0.054 0.000 1.403 140 Q HN 0.358 nan 8.270 nan 0.000 0.435 141 L N 1.358 122.633 121.223 0.087 0.000 2.483 141 L HA 0.303 4.838 4.340 0.325 0.000 0.275 141 L C 0.451 177.369 176.870 0.079 0.000 1.220 141 L CA -0.264 54.633 54.840 0.094 0.000 0.833 141 L CB 0.278 42.392 42.059 0.091 0.000 1.102 141 L HN 0.850 nan 8.230 nan 0.000 0.490 142 A N 2.235 125.112 122.820 0.096 0.000 2.386 142 A HA 0.172 4.687 4.320 0.325 0.000 0.248 142 A C 0.800 178.465 177.584 0.135 0.000 1.082 142 A CA -0.212 51.882 52.037 0.094 0.000 0.789 142 A CB 0.584 19.626 19.000 0.069 0.000 1.025 142 A HN 0.904 nan 8.150 nan 0.000 0.490 143 Q N -0.161 119.698 119.800 0.098 0.000 2.123 143 Q HA -0.010 4.525 4.340 0.325 0.000 0.196 143 Q C 0.583 176.681 176.000 0.163 0.000 0.958 143 Q CA 1.488 57.347 55.803 0.093 0.000 0.841 143 Q CB -0.088 28.679 28.738 0.049 0.000 0.915 143 Q HN 0.935 nan 8.270 nan 0.000 0.455 144 T N -1.461 113.147 114.554 0.091 0.000 2.888 144 T HA 0.452 4.997 4.350 0.325 0.000 0.284 144 T C -0.247 174.313 174.700 -0.234 0.000 1.017 144 T CA -0.947 61.111 62.100 -0.069 0.000 1.022 144 T CB 1.591 70.350 68.868 -0.181 0.000 1.013 144 T HN 0.011 nan 8.240 nan 0.000 0.465 145 L N 2.650 123.540 121.223 -0.553 0.000 2.540 145 L HA 0.209 4.744 4.340 0.325 0.000 0.276 145 L C 0.080 176.706 176.870 -0.406 0.000 1.212 145 L CA 0.827 55.128 54.840 -0.898 0.000 0.893 145 L CB -0.010 41.612 42.059 -0.729 0.000 1.138 145 L HN 0.645 nan 8.230 nan 0.000 0.491 146 Q N 4.530 124.108 119.800 -0.370 0.000 2.297 146 Q HA 0.444 4.979 4.340 0.325 0.000 0.268 146 Q C -1.097 174.822 176.000 -0.136 0.000 1.045 146 Q CA -0.603 55.106 55.803 -0.157 0.000 0.861 146 Q CB 2.040 30.722 28.738 -0.094 0.000 1.344 146 Q HN 0.751 nan 8.270 nan 0.000 0.452 147 Q N -0.740 119.043 119.800 -0.028 0.000 2.397 147 Q HA 0.877 5.412 4.340 0.325 0.000 0.275 147 Q C -1.702 174.395 176.000 0.161 0.000 1.090 147 Q CA -1.092 54.718 55.803 0.013 0.000 0.809 147 Q CB 2.307 31.047 28.738 0.003 0.000 1.362 147 Q HN 0.540 nan 8.270 nan 0.000 0.431 148 A N 1.869 124.841 122.820 0.253 0.000 2.486 148 A HA 0.507 5.022 4.320 0.325 0.000 0.300 148 A C -2.121 175.649 177.584 0.310 0.000 1.048 148 A CA -0.620 51.577 52.037 0.266 0.000 0.696 148 A CB 1.455 20.546 19.000 0.151 0.000 1.278 148 A HN 0.675 nan 8.150 nan 0.000 0.405 149 Y N 2.485 122.792 120.300 0.011 0.000 2.452 149 Y HA 0.559 5.302 4.550 0.321 0.000 0.348 149 Y C -0.663 175.147 175.900 -0.151 0.000 0.985 149 Y CA -0.752 57.159 58.100 -0.315 0.000 1.214 149 Y CB 0.486 38.768 38.460 -0.296 0.000 1.136 149 Y HN 0.475 nan 8.280 nan 0.000 0.523 150 L N 9.552 130.623 121.223 -0.253 0.000 2.377 150 L HA 0.412 4.947 4.340 0.325 0.000 0.270 150 L C -2.496 174.202 176.870 -0.286 0.000 0.991 150 L CA -2.070 52.665 54.840 -0.176 0.000 0.851 150 L CB 2.054 44.101 42.059 -0.019 0.000 1.218 150 L HN 0.453 nan 8.230 nan 0.000 0.420 151 P HA 0.124 nan 4.420 nan 0.000 0.278 151 P C -0.116 177.097 177.300 -0.146 0.000 1.238 151 P CA -0.216 62.721 63.100 -0.271 0.000 0.794 151 P CB 1.038 32.593 31.700 -0.241 0.000 0.955 152 T N -0.828 113.639 114.554 -0.145 0.000 2.900 152 T HA 0.261 4.806 4.350 0.325 0.000 0.307 152 T C 0.148 174.817 174.700 -0.052 0.000 1.065 152 T CA -0.418 61.628 62.100 -0.090 0.000 1.105 152 T CB 0.079 68.883 68.868 -0.107 0.000 0.979 152 T HN 0.171 nan 8.240 nan 0.000 0.544 153 V N 3.812 123.716 119.914 -0.017 0.000 2.376 153 V HA 0.307 4.622 4.120 0.325 0.000 0.287 153 V C 0.091 176.163 176.094 -0.038 0.000 1.015 153 V CA -1.111 61.169 62.300 -0.033 0.000 0.834 153 V CB 0.930 32.756 31.823 0.005 0.000 1.001 153 V HN 1.151 nan 8.190 nan 0.000 0.428 154 D N 2.943 123.311 120.400 -0.053 0.000 2.362 154 D HA -0.088 4.747 4.640 0.325 0.000 0.238 154 D C 1.105 177.410 176.300 0.008 0.000 1.212 154 D CA -0.106 53.889 54.000 -0.008 0.000 0.902 154 D CB 0.685 41.482 40.800 -0.006 0.000 1.180 154 D HN 0.449 nan 8.370 nan 0.000 0.445 155 Y N 1.077 121.352 120.300 -0.041 0.000 2.114 155 Y HA -0.240 4.504 4.550 0.323 0.000 0.282 155 Y C 2.481 178.359 175.900 -0.037 0.000 1.165 155 Y CA 2.842 60.926 58.100 -0.027 0.000 1.148 155 Y CB -0.704 37.745 38.460 -0.018 0.000 0.972 155 Y HN 0.503 nan 8.280 nan 0.000 0.504 156 A N 0.193 122.982 122.820 -0.052 0.000 1.908 156 A HA -0.200 4.315 4.320 0.325 0.000 0.218 156 A C 2.314 179.762 177.584 -0.228 0.000 1.181 156 A CA 2.207 54.161 52.037 -0.137 0.000 0.627 156 A CB -1.074 17.910 19.000 -0.026 0.000 0.818 156 A HN 0.596 nan 8.150 nan 0.000 0.445 157 I N -1.627 118.796 120.570 -0.246 0.000 2.277 157 I HA -0.197 4.168 4.170 0.325 0.000 0.243 157 I C 2.591 178.390 176.117 -0.530 0.000 1.094 157 I CA 0.848 61.903 61.300 -0.407 0.000 1.393 157 I CB -0.408 37.315 38.000 -0.463 0.000 1.078 157 I HN 0.480 nan 8.210 nan 0.000 0.417 158 c N 0.993 119.377 118.600 -0.359 0.000 2.422 158 c HA -0.123 4.642 4.570 0.325 0.000 0.279 158 c C 3.049 177.127 174.090 -0.019 0.000 1.305 158 c CA 1.634 57.886 56.329 -0.128 0.000 1.757 158 c CB -1.068 41.453 42.510 0.018 0.000 1.962 158 c HN 0.633 nan 8.230 nan 0.000 0.499 159 S N 0.392 115.932 115.700 -0.266 0.000 2.631 159 S HA 0.104 4.769 4.470 0.325 0.000 0.217 159 S C 0.600 175.127 174.600 -0.121 0.000 0.958 159 S CA 0.444 58.495 58.200 -0.249 0.000 0.920 159 S CB -0.583 62.173 63.200 -0.741 0.000 0.776 159 S HN 0.764 nan 8.310 nan 0.000 0.517 160 S N 1.774 117.426 115.700 -0.080 0.000 2.600 160 S HA 0.293 4.958 4.470 0.325 0.000 0.265 160 S C 1.394 176.039 174.600 0.075 0.000 1.325 160 S CA -0.072 58.124 58.200 -0.007 0.000 1.002 160 S CB 1.067 64.262 63.200 -0.008 0.000 0.921 160 S HN 0.506 nan 8.310 nan 0.000 0.554 161 S N 1.174 116.906 115.700 0.054 0.000 2.382 161 S HA -0.168 4.497 4.470 0.325 0.000 0.228 161 S C 1.885 176.505 174.600 0.033 0.000 1.027 161 S CA 1.161 59.386 58.200 0.042 0.000 0.991 161 S CB -1.344 61.868 63.200 0.020 0.000 0.823 161 S HN 1.128 nan 8.310 nan 0.000 0.469 162 S N -0.407 115.328 115.700 0.057 0.000 2.522 162 S HA 0.150 4.815 4.470 0.325 0.000 0.227 162 S C 1.000 175.523 174.600 -0.130 0.000 0.986 162 S CA -0.141 58.040 58.200 -0.031 0.000 0.929 162 S CB -0.521 62.659 63.200 -0.033 0.000 0.769 162 S HN 0.588 nan 8.310 nan 0.000 0.529 163 Y N -0.308 119.935 120.300 -0.094 0.000 3.115 163 Y HA 0.396 5.140 4.550 0.323 0.000 0.252 163 Y C 1.405 177.188 175.900 -0.194 0.000 0.907 163 Y CA -0.265 57.755 58.100 -0.133 0.000 1.261 163 Y CB -0.516 37.938 38.460 -0.009 0.000 1.128 163 Y HN 0.168 nan 8.280 nan 0.000 0.541 164 W N 0.463 121.880 121.300 0.194 0.000 3.278 164 W HA 0.343 5.199 4.660 0.327 0.000 0.308 164 W C 1.252 177.817 176.519 0.077 0.000 1.253 164 W CA 0.652 58.073 57.345 0.126 0.000 1.759 164 W CB -0.153 29.402 29.460 0.158 0.000 1.093 164 W HN 0.667 nan 8.180 nan 0.000 0.648 165 G N 1.452 110.390 108.800 0.229 0.000 2.614 165 G HA2 -0.490 3.665 3.960 0.325 0.000 0.303 165 G HA3 -0.490 3.665 3.960 0.325 0.000 0.303 165 G C 1.257 176.235 174.900 0.129 0.000 1.270 165 G CA 1.457 46.635 45.100 0.130 0.000 0.988 165 G HN 0.438 nan 8.290 nan 0.000 0.551 166 S N -1.216 114.552 115.700 0.113 0.000 2.515 166 S HA 0.021 4.686 4.470 0.325 0.000 0.231 166 S C 2.125 176.802 174.600 0.127 0.000 0.987 166 S CA 2.137 60.401 58.200 0.106 0.000 0.936 166 S CB -0.364 62.882 63.200 0.076 0.000 0.766 166 S HN 0.935 nan 8.310 nan 0.000 0.528 167 T N 1.659 116.317 114.554 0.172 0.000 2.788 167 T HA 0.049 4.594 4.350 0.325 0.000 0.268 167 T C 0.834 175.622 174.700 0.148 0.000 1.044 167 T CA 1.047 63.238 62.100 0.152 0.000 1.139 167 T CB -0.369 68.668 68.868 0.282 0.000 0.867 167 T HN 0.385 nan 8.240 nan 0.000 0.454 168 V N 2.243 122.272 119.914 0.193 0.000 2.649 168 V HA 0.350 4.665 4.120 0.325 0.000 0.292 168 V C -0.386 175.848 176.094 0.234 0.000 1.055 168 V CA -0.354 62.041 62.300 0.159 0.000 1.023 168 V CB 0.885 32.779 31.823 0.120 0.000 0.992 168 V HN 0.114 nan 8.190 nan 0.000 0.480 169 K N 4.143 124.666 120.400 0.205 0.000 2.350 169 K HA 0.439 4.954 4.320 0.325 0.000 0.241 169 K C 0.508 177.166 176.600 0.097 0.000 0.994 169 K CA -0.902 55.485 56.287 0.168 0.000 0.839 169 K CB 1.070 33.586 32.500 0.026 0.000 1.244 169 K HN 0.582 nan 8.250 nan 0.000 0.443 170 N N 0.636 119.234 118.700 -0.169 0.000 2.512 170 N HA -0.092 4.843 4.740 0.325 0.000 0.183 170 N C 0.812 176.241 175.510 -0.135 0.000 1.073 170 N CA 0.675 53.552 53.050 -0.288 0.000 0.911 170 N CB 0.212 38.407 38.487 -0.486 0.000 0.964 170 N HN 0.527 nan 8.380 nan 0.000 0.447 171 S N -0.917 114.719 115.700 -0.107 0.000 2.650 171 S HA 0.203 4.868 4.470 0.325 0.000 0.219 171 S C 0.738 175.345 174.600 0.012 0.000 0.960 171 S CA -0.129 58.016 58.200 -0.092 0.000 0.925 171 S CB 0.101 63.204 63.200 -0.162 0.000 0.775 171 S HN 0.075 nan 8.310 nan 0.000 0.525 172 M N 0.939 120.555 119.600 0.025 0.000 2.716 172 M HA 0.552 5.227 4.480 0.325 0.000 0.307 172 M C -1.352 174.986 176.300 0.064 0.000 1.223 172 M CA -0.836 54.493 55.300 0.050 0.000 0.871 172 M CB 2.509 35.119 32.600 0.018 0.000 1.739 172 M HN -0.136 nan 8.290 nan 0.000 0.475 173 V N 0.644 120.611 119.914 0.088 0.000 2.495 173 V HA 0.423 4.738 4.120 0.325 0.000 0.298 173 V C -0.780 175.403 176.094 0.148 0.000 1.031 173 V CA -0.811 61.545 62.300 0.093 0.000 0.871 173 V CB 1.591 33.440 31.823 0.043 0.000 0.988 173 V HN 0.940 nan 8.190 nan 0.000 0.432 174 c N 3.847 122.510 118.600 0.104 0.000 2.358 174 c HA 0.950 5.715 4.570 0.325 0.000 0.342 174 c C 0.538 174.724 174.090 0.160 0.000 1.234 174 c CA -0.420 55.989 56.329 0.133 0.000 1.969 174 c CB 0.605 43.187 42.510 0.120 0.000 2.346 174 c HN 1.064 nan 8.230 nan 0.000 0.525 175 A N 2.238 125.209 122.820 0.253 0.000 2.520 175 A HA 0.904 5.419 4.320 0.325 0.000 0.298 175 A C 0.081 177.766 177.584 0.168 0.000 1.051 175 A CA 0.488 52.618 52.037 0.155 0.000 0.690 175 A CB 0.907 19.940 19.000 0.054 0.000 1.281 175 A HN 2.392 nan 8.150 nan 0.000 0.402 176 G N 0.909 109.759 108.800 0.083 0.000 2.545 176 G HA2 0.423 4.578 3.960 0.325 0.000 0.240 176 G HA3 0.423 4.578 3.960 0.325 0.000 0.240 176 G C 1.416 176.381 174.900 0.108 0.000 1.172 176 G CA 1.425 46.571 45.100 0.077 0.000 0.949 176 G HN 2.889 nan 8.290 nan 0.000 0.574 177 G N -0.420 108.442 108.800 0.103 0.000 2.132 177 G HA2 0.010 4.165 3.960 0.325 0.000 0.234 177 G HA3 0.010 4.165 3.960 0.325 0.000 0.234 177 G C 0.731 175.649 174.900 0.031 0.000 0.989 177 G CA 1.416 46.564 45.100 0.080 0.000 0.676 177 G HN 2.201 nan 8.290 nan 0.000 0.522 178 D N -0.205 120.213 120.400 0.031 0.000 2.340 178 D HA 0.337 5.172 4.640 0.325 0.000 0.220 178 D C 1.874 178.175 176.300 0.001 0.000 1.039 178 D CA 0.774 54.783 54.000 0.015 0.000 0.866 178 D CB -0.571 40.243 40.800 0.024 0.000 0.913 178 D HN 1.583 nan 8.370 nan 0.000 0.523 179 G N -0.577 108.222 108.800 -0.002 0.000 2.179 179 G HA2 -0.304 3.851 3.960 0.325 0.000 0.260 179 G HA3 -0.304 3.851 3.960 0.325 0.000 0.260 179 G C 0.867 175.771 174.900 0.007 0.000 0.977 179 G CA 0.453 45.547 45.100 -0.009 0.000 0.641 179 G HN 0.384 nan 8.290 nan 0.000 0.533 180 V N 0.511 120.437 119.914 0.021 0.000 3.090 180 V HA 0.337 4.652 4.120 0.325 0.000 0.237 180 V C 1.222 177.340 176.094 0.041 0.000 1.209 180 V CA 1.564 63.882 62.300 0.029 0.000 1.209 180 V CB 0.210 32.052 31.823 0.032 0.000 0.971 180 V HN 0.698 nan 8.190 nan 0.000 0.477 181 R N 0.817 121.346 120.500 0.048 0.000 2.750 181 R HA 0.804 5.339 4.340 0.325 0.000 0.281 181 R C -0.929 175.411 176.300 0.066 0.000 0.972 181 R CA 0.004 56.141 56.100 0.062 0.000 0.912 181 R CB 2.241 32.587 30.300 0.076 0.000 1.187 181 R HN 0.301 nan 8.270 nan 0.000 0.464 182 S N -0.072 115.671 115.700 0.072 0.000 2.643 182 S HA 0.507 5.172 4.470 0.325 0.000 0.266 182 S C -0.335 174.308 174.600 0.072 0.000 1.130 182 S CA -0.639 57.606 58.200 0.076 0.000 0.817 182 S CB 0.686 63.924 63.200 0.064 0.000 1.107 182 S HN 0.918 nan 8.310 nan 0.000 0.471 183 G N -0.773 108.060 108.800 0.056 0.000 2.616 183 G HA2 0.597 4.752 3.960 0.325 0.000 0.268 183 G HA3 0.597 4.752 3.960 0.325 0.000 0.268 183 G C -0.209 174.716 174.900 0.041 0.000 1.213 183 G CA -0.128 44.995 45.100 0.038 0.000 0.926 183 G HN 1.249 nan 8.290 nan 0.000 0.523 184 c N -1.855 116.780 118.600 0.057 0.000 3.314 184 c HA 0.538 5.303 4.570 0.325 0.000 0.344 184 c C -0.673 173.477 174.090 0.100 0.000 1.461 184 c CA -0.690 55.684 56.329 0.075 0.000 1.249 184 c CB 0.953 43.508 42.510 0.076 0.000 1.632 184 c HN 0.807 nan 8.230 nan 0.000 0.452 185 Q N 0.655 120.522 119.800 0.112 0.000 2.315 185 Q HA 0.417 4.952 4.340 0.325 0.000 0.289 185 Q C 0.997 177.105 176.000 0.180 0.000 1.044 185 Q CA 2.181 58.069 55.803 0.141 0.000 0.920 185 Q CB 0.282 29.098 28.738 0.130 0.000 1.214 185 Q HN 1.506 nan 8.270 nan 0.000 0.392 186 G N 2.337 111.267 108.800 0.217 0.000 2.213 186 G HA2 -0.221 3.934 3.960 0.325 0.000 0.226 186 G HA3 -0.221 3.934 3.960 0.325 0.000 0.226 186 G C 0.472 175.585 174.900 0.355 0.000 0.992 186 G CA 0.157 45.444 45.100 0.311 0.000 0.632 186 G HN 0.634 nan 8.290 nan 0.000 0.511 187 D N 0.843 121.379 120.400 0.226 0.000 2.346 187 D HA 0.199 5.034 4.640 0.325 0.000 0.206 187 D C 1.394 177.773 176.300 0.132 0.000 1.001 187 D CA 0.675 54.786 54.000 0.184 0.000 0.871 187 D CB 0.121 40.987 40.800 0.110 0.000 0.943 187 D HN 0.339 nan 8.370 nan 0.000 0.518 188 S N -0.409 115.362 115.700 0.120 0.000 2.561 188 S HA 0.245 4.910 4.470 0.325 0.000 0.294 188 S C 1.577 176.161 174.600 -0.025 0.000 1.294 188 S CA 0.964 59.205 58.200 0.069 0.000 1.055 188 S CB 0.793 64.092 63.200 0.165 0.000 0.819 188 S HN 0.492 nan 8.310 nan 0.000 0.503 189 G N 2.136 110.890 108.800 -0.076 0.000 2.284 189 G HA2 -0.214 3.941 3.960 0.325 0.000 0.247 189 G HA3 -0.214 3.941 3.960 0.325 0.000 0.247 189 G C 0.497 175.392 174.900 -0.009 0.000 1.012 189 G CA 0.151 45.193 45.100 -0.096 0.000 0.618 189 G HN 1.146 nan 8.290 nan 0.000 0.521 190 G N 1.093 109.918 108.800 0.043 0.000 2.611 190 G HA2 0.582 4.737 3.960 0.325 0.000 0.273 190 G HA3 0.582 4.737 3.960 0.325 0.000 0.273 190 G C -1.959 172.947 174.900 0.010 0.000 1.305 190 G CA -0.093 45.038 45.100 0.051 0.000 1.010 190 G HN 0.431 nan 8.290 nan 0.000 0.509 191 P HA 0.311 nan 4.420 nan 0.000 0.284 191 P C -1.086 175.985 177.300 -0.382 0.000 1.258 191 P CA -0.583 62.335 63.100 -0.304 0.000 0.824 191 P CB 1.941 33.252 31.700 -0.650 0.000 1.038 192 L N 3.809 124.774 121.223 -0.430 0.000 2.295 192 L HA 0.365 4.900 4.340 0.325 0.000 0.281 192 L C -0.308 176.340 176.870 -0.370 0.000 1.018 192 L CA -0.403 54.114 54.840 -0.537 0.000 0.841 192 L CB 0.048 41.486 42.059 -1.035 0.000 1.218 192 L HN 0.343 nan 8.230 nan 0.000 0.424 193 H N 4.315 123.309 119.070 -0.127 0.000 2.562 193 H HA 0.427 5.174 4.556 0.319 0.000 0.314 193 H C -0.823 174.670 175.328 0.276 0.000 1.079 193 H CA -0.526 55.570 56.048 0.080 0.000 1.349 193 H CB 1.147 30.855 29.762 -0.090 0.000 1.432 193 H HN 0.586 nan 8.280 nan 0.000 0.479 194 c N 4.059 122.943 118.600 0.474 0.000 2.547 194 c HA 0.182 4.947 4.570 0.325 0.000 0.313 194 c C 0.221 174.440 174.090 0.216 0.000 1.191 194 c CA -0.952 55.528 56.329 0.253 0.000 1.474 194 c CB 1.296 43.681 42.510 -0.210 0.000 2.081 194 c HN 0.624 nan 8.230 nan 0.000 0.476 195 L N 3.811 125.028 121.223 -0.009 0.000 2.369 195 L HA 0.568 5.103 4.340 0.325 0.000 0.279 195 L C -0.395 176.409 176.870 -0.109 0.000 1.108 195 L CA 0.666 55.334 54.840 -0.286 0.000 0.852 195 L CB 0.518 42.301 42.059 -0.460 0.000 1.169 195 L HN 0.576 nan 8.230 nan 0.000 0.452 196 V N 5.643 125.531 119.914 -0.044 0.000 2.525 196 V HA 0.390 4.705 4.120 0.325 0.000 0.299 196 V C 0.016 176.106 176.094 -0.006 0.000 1.034 196 V CA -0.974 61.328 62.300 0.002 0.000 0.863 196 V CB 1.555 33.432 31.823 0.089 0.000 0.999 196 V HN 0.819 nan 8.190 nan 0.000 0.423 197 N N 3.929 122.620 118.700 -0.016 0.000 2.727 197 N HA -0.222 4.713 4.740 0.325 0.000 0.249 197 N C 1.200 176.695 175.510 -0.025 0.000 1.048 197 N CA 1.504 54.545 53.050 -0.014 0.000 0.714 197 N CB -0.890 37.598 38.487 0.001 0.000 0.959 197 N HN 1.585 nan 8.380 nan 0.000 0.544 198 G N -1.633 107.135 108.800 -0.053 0.000 2.184 198 G HA2 -0.319 3.836 3.960 0.325 0.000 0.264 198 G HA3 -0.319 3.836 3.960 0.325 0.000 0.264 198 G C -0.211 174.639 174.900 -0.083 0.000 0.975 198 G CA 0.641 45.700 45.100 -0.069 0.000 0.642 198 G HN 0.458 nan 8.290 nan 0.000 0.536 199 Q N -0.818 118.940 119.800 -0.070 0.000 2.375 199 Q HA 0.570 5.105 4.340 0.325 0.000 0.271 199 Q C -0.808 175.186 176.000 -0.009 0.000 1.074 199 Q CA -0.835 54.958 55.803 -0.018 0.000 0.808 199 Q CB 1.559 30.321 28.738 0.040 0.000 1.327 199 Q HN 0.279 nan 8.270 nan 0.000 0.441 200 Y N 0.423 120.807 120.300 0.140 0.000 2.346 200 Y HA 0.480 5.230 4.550 0.333 0.000 0.330 200 Y C 0.408 176.439 175.900 0.218 0.000 1.178 200 Y CA 0.057 58.292 58.100 0.224 0.000 1.331 200 Y CB 1.235 39.879 38.460 0.305 0.000 1.253 200 Y HN 0.633 nan 8.280 nan 0.000 0.529 201 A N 1.713 124.793 122.820 0.433 0.000 2.469 201 A HA 0.712 5.227 4.320 0.325 0.000 0.299 201 A C -1.567 176.199 177.584 0.304 0.000 1.098 201 A CA -0.804 51.402 52.037 0.282 0.000 0.737 201 A CB 1.064 20.128 19.000 0.108 0.000 1.312 201 A HN 0.447 nan 8.150 nan 0.000 0.414 202 V N 3.257 123.248 119.914 0.129 0.000 2.339 202 V HA 0.161 4.476 4.120 0.325 0.000 0.261 202 V C 0.838 176.913 176.094 -0.032 0.000 1.058 202 V CA 0.021 62.343 62.300 0.037 0.000 0.897 202 V CB -0.405 31.413 31.823 -0.009 0.000 1.052 202 V HN 0.996 nan 8.190 nan 0.000 0.480 203 H N 3.122 122.155 119.070 -0.061 0.000 2.544 203 H HA 0.234 4.983 4.556 0.322 0.000 0.269 203 H C 1.104 176.378 175.328 -0.089 0.000 0.970 203 H CA 0.744 56.756 56.048 -0.061 0.000 1.219 203 H CB 1.254 30.968 29.762 -0.079 0.000 1.421 203 H HN 0.681 nan 8.280 nan 0.000 0.555 204 G N 0.306 109.071 108.800 -0.058 0.000 2.619 204 G HA2 0.445 4.600 3.960 0.325 0.000 0.296 204 G HA3 0.445 4.600 3.960 0.325 0.000 0.296 204 G C -1.385 173.544 174.900 0.048 0.000 1.334 204 G CA -0.365 44.711 45.100 -0.040 0.000 0.934 204 G HN -0.016 nan 8.290 nan 0.000 0.476 205 V N 1.306 121.314 119.914 0.156 0.000 2.350 205 V HA 0.321 4.636 4.120 0.325 0.000 0.285 205 V C 0.432 176.632 176.094 0.177 0.000 1.014 205 V CA -0.659 61.709 62.300 0.113 0.000 0.831 205 V CB 1.240 33.067 31.823 0.007 0.000 1.000 205 V HN 0.824 nan 8.190 nan 0.000 0.433 206 T N 3.488 118.162 114.554 0.201 0.000 2.822 206 T HA 0.020 4.565 4.350 0.325 0.000 0.288 206 T C 1.071 175.712 174.700 -0.099 0.000 0.991 206 T CA 0.960 63.014 62.100 -0.077 0.000 1.176 206 T CB 0.867 69.703 68.868 -0.053 0.000 0.951 206 T HN 0.819 nan 8.240 nan 0.000 0.526 207 S N 2.441 118.006 115.700 -0.225 0.000 2.891 207 S HA 0.444 5.109 4.470 0.325 0.000 0.247 207 S C -0.111 174.558 174.600 0.116 0.000 1.063 207 S CA -0.376 57.843 58.200 0.031 0.000 0.857 207 S CB 0.213 63.434 63.200 0.036 0.000 0.800 207 S HN 0.684 nan 8.310 nan 0.000 0.540 208 F N 0.885 120.708 119.950 -0.212 0.000 2.713 208 F HA 0.781 5.502 4.527 0.322 0.000 0.311 208 F C -0.911 174.800 175.800 -0.149 0.000 1.141 208 F CA -1.283 56.612 58.000 -0.175 0.000 0.939 208 F CB 1.267 40.151 39.000 -0.192 0.000 1.325 208 F HN 0.043 nan 8.300 nan 0.000 0.453 209 V N -1.375 118.676 119.914 0.229 0.000 3.155 209 V HA 0.779 5.094 4.120 0.325 0.000 0.313 209 V C -0.043 176.368 176.094 0.528 0.000 1.162 209 V CA -0.753 61.726 62.300 0.298 0.000 1.048 209 V CB 1.018 32.938 31.823 0.161 0.000 1.092 209 V HN 1.170 nan 8.190 nan 0.000 0.447 210 S N -0.057 115.937 115.700 0.490 0.000 2.572 210 S HA 0.256 4.921 4.470 0.325 0.000 0.279 210 S C 1.158 175.870 174.600 0.188 0.000 1.341 210 S CA -0.099 58.300 58.200 0.333 0.000 1.043 210 S CB 0.509 63.719 63.200 0.017 0.000 0.887 210 S HN 0.778 nan 8.310 nan 0.000 0.516 211 R N 2.704 123.286 120.500 0.138 0.000 2.189 211 R HA 0.041 4.576 4.340 0.325 0.000 0.223 211 R C 1.723 178.047 176.300 0.041 0.000 1.092 211 R CA 0.889 57.036 56.100 0.077 0.000 0.989 211 R CB -0.346 29.985 30.300 0.053 0.000 0.876 211 R HN 0.638 nan 8.270 nan 0.000 0.457 212 L N -0.161 121.071 121.223 0.015 0.000 2.478 212 L HA 0.061 4.596 4.340 0.325 0.000 0.223 212 L C 0.881 177.753 176.870 0.003 0.000 1.140 212 L CA 0.342 55.177 54.840 -0.008 0.000 0.842 212 L CB -0.033 41.998 42.059 -0.045 0.000 0.953 212 L HN 0.295 nan 8.230 nan 0.000 0.452 213 G N -3.197 105.618 108.800 0.025 0.000 2.358 213 G HA2 0.044 4.199 3.960 0.325 0.000 0.303 213 G HA3 0.044 4.199 3.960 0.325 0.000 0.303 213 G C -0.221 174.709 174.900 0.051 0.000 1.537 213 G CA -0.494 44.624 45.100 0.031 0.000 0.928 213 G HN -0.181 nan 8.290 nan 0.000 0.656 214 c N 0.188 118.821 118.600 0.054 0.000 2.508 214 c HA 0.079 4.844 4.570 0.325 0.000 0.280 214 c C 1.512 175.635 174.090 0.055 0.000 1.262 214 c CA 1.056 57.424 56.329 0.065 0.000 1.706 214 c CB -0.786 41.760 42.510 0.061 0.000 2.078 214 c HN 0.781 nan 8.230 nan 0.000 0.480 215 N N 1.239 119.962 118.700 0.039 0.000 2.918 215 N HA 0.276 5.211 4.740 0.325 0.000 0.247 215 N C -1.228 174.285 175.510 0.005 0.000 1.117 215 N CA 0.289 53.356 53.050 0.029 0.000 1.005 215 N CB 0.504 39.009 38.487 0.030 0.000 1.297 215 N HN 0.234 nan 8.380 nan 0.000 0.513 216 V N 1.427 121.334 119.914 -0.011 0.000 2.487 216 V HA 0.274 4.589 4.120 0.325 0.000 0.298 216 V C 0.335 176.375 176.094 -0.090 0.000 1.028 216 V CA -0.728 61.537 62.300 -0.057 0.000 0.860 216 V CB 1.764 33.538 31.823 -0.083 0.000 0.991 216 V HN 0.502 nan 8.190 nan 0.000 0.427 217 T N 5.603 120.095 114.554 -0.102 0.000 2.902 217 T HA 0.201 4.746 4.350 0.325 0.000 0.301 217 T C 0.919 175.470 174.700 -0.247 0.000 1.012 217 T CA 0.145 62.166 62.100 -0.132 0.000 1.151 217 T CB -0.061 68.740 68.868 -0.112 0.000 0.946 217 T HN 0.762 nan 8.240 nan 0.000 0.542 218 R N 0.336 120.643 120.500 -0.322 0.000 3.878 218 R HA -0.125 4.410 4.340 0.325 0.000 0.330 218 R C -0.460 175.520 176.300 -0.535 0.000 1.186 218 R CA 0.682 56.372 56.100 -0.685 0.000 0.885 218 R CB -0.890 28.820 30.300 -0.984 0.000 1.377 218 R HN 0.440 nan 8.270 nan 0.000 0.523 219 K N 0.488 120.711 120.400 -0.294 0.000 2.762 219 K HA 0.260 4.775 4.320 0.325 0.000 0.180 219 K C -2.429 174.269 176.600 0.163 0.000 1.067 219 K CA -1.606 54.499 56.287 -0.304 0.000 0.973 219 K CB 1.614 33.844 32.500 -0.449 0.000 1.290 219 K HN 0.039 nan 8.250 nan 0.000 0.604 220 P HA -0.015 nan 4.420 nan 0.000 0.269 220 P C -0.106 177.393 177.300 0.332 0.000 1.217 220 P CA 0.028 63.324 63.100 0.327 0.000 0.783 220 P CB 0.426 32.325 31.700 0.331 0.000 0.898 221 T N 0.818 115.449 114.554 0.129 0.000 2.930 221 T HA 0.218 4.763 4.350 0.325 0.000 0.306 221 T C 0.260 174.717 174.700 -0.404 0.000 1.045 221 T CA -0.034 61.974 62.100 -0.153 0.000 1.134 221 T CB 0.078 68.828 68.868 -0.197 0.000 0.961 221 T HN 0.115 nan 8.240 nan 0.000 0.545 222 V N 3.905 123.297 119.914 -0.871 0.000 2.555 222 V HA 0.620 4.935 4.120 0.325 0.000 0.302 222 V C -0.740 174.762 176.094 -0.986 0.000 1.038 222 V CA -0.836 60.885 62.300 -0.965 0.000 0.887 222 V CB 1.165 31.927 31.823 -1.768 0.000 0.991 222 V HN 0.733 nan 8.190 nan 0.000 0.434 223 F N 0.430 120.181 119.950 -0.331 0.000 2.577 223 F HA 0.536 5.249 4.527 0.311 0.000 0.318 223 F C 0.742 176.470 175.800 -0.120 0.000 1.065 223 F CA -0.789 57.100 58.000 -0.186 0.000 0.929 223 F CB 1.800 40.731 39.000 -0.114 0.000 1.237 223 F HN 0.317 nan 8.300 nan 0.000 0.468 224 T N 1.681 116.295 114.554 0.100 0.000 2.888 224 T HA 0.118 4.663 4.350 0.325 0.000 0.301 224 T C 0.219 175.005 174.700 0.143 0.000 1.001 224 T CA -0.318 61.829 62.100 0.079 0.000 1.147 224 T CB 0.216 69.062 68.868 -0.035 0.000 0.931 224 T HN 0.465 nan 8.240 nan 0.000 0.541 225 R N 3.600 124.207 120.500 0.178 0.000 2.291 225 R HA 0.195 4.730 4.340 0.325 0.000 0.333 225 R C 1.010 177.440 176.300 0.217 0.000 1.082 225 R CA -0.279 55.911 56.100 0.150 0.000 0.948 225 R CB -0.089 30.260 30.300 0.082 0.000 1.009 225 R HN 0.522 nan 8.270 nan 0.000 0.460 226 V N 3.091 123.096 119.914 0.153 0.000 2.392 226 V HA -0.288 4.027 4.120 0.325 0.000 0.249 226 V C 2.164 178.341 176.094 0.139 0.000 1.059 226 V CA 2.334 64.732 62.300 0.162 0.000 1.051 226 V CB -0.446 31.408 31.823 0.052 0.000 0.658 226 V HN 0.942 nan 8.190 nan 0.000 0.455 227 S N 0.663 116.388 115.700 0.042 0.000 2.547 227 S HA 0.016 4.681 4.470 0.325 0.000 0.235 227 S C 1.735 176.315 174.600 -0.033 0.000 0.980 227 S CA 0.986 59.184 58.200 -0.003 0.000 0.941 227 S CB -0.266 62.919 63.200 -0.025 0.000 0.763 227 S HN 0.582 nan 8.310 nan 0.000 0.532 228 A N -0.285 122.481 122.820 -0.090 0.000 2.218 228 A HA 0.389 4.904 4.320 0.325 0.000 0.209 228 A C 0.897 178.159 177.584 -0.538 0.000 1.168 228 A CA 0.066 51.895 52.037 -0.347 0.000 0.804 228 A CB -0.341 18.340 19.000 -0.533 0.000 0.834 228 A HN 0.625 nan 8.150 nan 0.000 0.482 229 Y N -1.075 119.286 120.300 0.101 0.000 2.641 229 Y HA 0.257 5.005 4.550 0.331 0.000 0.248 229 Y C 1.485 177.515 175.900 0.217 0.000 1.170 229 Y CA -1.012 57.214 58.100 0.210 0.000 1.201 229 Y CB 0.269 38.870 38.460 0.235 0.000 1.232 229 Y HN 0.126 nan 8.280 nan 0.000 0.537 230 I N -0.590 120.089 120.570 0.182 0.000 2.163 230 I HA -0.287 4.078 4.170 0.325 0.000 0.243 230 I C 2.130 178.305 176.117 0.097 0.000 1.085 230 I CA 1.399 62.766 61.300 0.113 0.000 1.347 230 I CB -1.245 36.782 38.000 0.044 0.000 1.044 230 I HN 0.120 nan 8.210 nan 0.000 0.408 231 S N -0.290 115.474 115.700 0.107 0.000 2.368 231 S HA -0.227 4.438 4.470 0.325 0.000 0.225 231 S C 1.691 176.355 174.600 0.106 0.000 1.030 231 S CA 1.245 59.493 58.200 0.081 0.000 0.999 231 S CB -0.485 62.765 63.200 0.084 0.000 0.844 231 S HN 0.596 nan 8.310 nan 0.000 0.459 232 W N 2.364 123.698 121.300 0.057 0.000 2.333 232 W HA -0.148 4.701 4.660 0.315 0.000 0.316 232 W C 1.691 178.193 176.519 -0.028 0.000 1.215 232 W CA 1.252 58.625 57.345 0.046 0.000 1.278 232 W CB -0.625 28.960 29.460 0.209 0.000 1.154 232 W HN 0.204 nan 8.180 nan 0.000 0.486 233 I N 0.957 121.496 120.570 -0.051 0.000 2.127 233 I HA -0.421 3.944 4.170 0.325 0.000 0.241 233 I C 2.246 178.102 176.117 -0.435 0.000 1.075 233 I CA 1.857 62.940 61.300 -0.362 0.000 1.334 233 I CB -0.909 37.043 38.000 -0.081 0.000 1.040 233 I HN 0.042 nan 8.210 nan 0.000 0.405 234 N N 1.044 119.597 118.700 -0.244 0.000 2.104 234 N HA -0.172 4.763 4.740 0.325 0.000 0.190 234 N C 1.568 176.910 175.510 -0.280 0.000 1.024 234 N CA 1.275 54.184 53.050 -0.234 0.000 0.853 234 N CB -0.654 37.757 38.487 -0.126 0.000 1.008 234 N HN 0.357 nan 8.380 nan 0.000 0.424 235 N N 0.469 119.004 118.700 -0.274 0.000 2.120 235 N HA -0.074 4.861 4.740 0.325 0.000 0.188 235 N C 1.861 177.150 175.510 -0.369 0.000 1.024 235 N CA 0.552 53.446 53.050 -0.260 0.000 0.852 235 N CB -0.527 37.843 38.487 -0.195 0.000 1.003 235 N HN 0.047 nan 8.380 nan 0.000 0.424 236 V N 1.685 121.236 119.914 -0.605 0.000 2.295 236 V HA -0.152 4.163 4.120 0.325 0.000 0.246 236 V C 2.264 177.995 176.094 -0.604 0.000 1.049 236 V CA 1.178 63.093 62.300 -0.642 0.000 1.024 236 V CB -0.368 30.868 31.823 -0.979 0.000 0.648 236 V HN 0.222 nan 8.190 nan 0.000 0.447 237 I N 0.388 120.499 120.570 -0.765 0.000 2.252 237 I HA -0.215 4.150 4.170 0.325 0.000 0.245 237 I C 2.624 178.540 176.117 -0.335 0.000 1.102 237 I CA 1.417 62.230 61.300 -0.812 0.000 1.385 237 I CB -0.541 36.922 38.000 -0.894 0.000 1.064 237 I HN 0.288 nan 8.210 nan 0.000 0.414 238 A N 0.493 123.157 122.820 -0.261 0.000 1.972 238 A HA -0.184 4.331 4.320 0.325 0.000 0.219 238 A C 2.338 179.869 177.584 -0.089 0.000 1.169 238 A CA 2.002 53.957 52.037 -0.137 0.000 0.635 238 A CB -0.594 18.332 19.000 -0.123 0.000 0.810 238 A HN 0.523 nan 8.150 nan 0.000 0.446 239 S N -1.090 114.545 115.700 -0.108 0.000 2.575 239 S HA 0.168 4.833 4.470 0.325 0.000 0.215 239 S C 0.520 175.121 174.600 0.002 0.000 0.966 239 S CA -0.495 57.674 58.200 -0.053 0.000 0.911 239 S CB -0.145 63.014 63.200 -0.069 0.000 0.780 239 S HN 0.508 nan 8.310 nan 0.000 0.514 240 N N 0.000 118.729 118.700 0.049 0.000 1.763 240 N HA 0.000 4.935 4.740 0.325 0.000 0.220 240 N CA 0.000 53.165 53.050 0.191 0.000 0.885 240 N CB 0.000 38.706 38.487 0.365 0.000 1.341 240 N HN 0.000 nan 8.380 nan 0.000 0.667