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 2b42_1_B DATA FIRST_RESID 2 DATA SEQUENCE STDYWQNWTD GGGIVNAVNG SGGNYSVNWS NTGNFVVGKG WTTGSPFRTI DATA SEQUENCE NYNAGVWAPN GNGYLTLYGW TRSPLIEYYV VDSWGTYRPT GTYKGTVKSD DATA SEQUENCE GGTYDIYTTT RYNAPSIDGD RTTFTQYWSV RQSKRPTGSN ATITFTNHVN DATA SEQUENCE AWKSHGMNLG SNWAYQVMAT EGYQSSGSSN VTVW 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.772 174.600 0.286 0.000 1.055 2 S CA 0.000 58.395 58.200 0.325 0.000 1.107 2 S CB 0.000 63.322 63.200 0.203 0.000 0.593 3 T N -0.386 114.173 114.554 0.008 0.000 2.907 3 T HA 0.557 4.907 4.350 -0.000 0.000 0.298 3 T C 0.220 174.855 174.700 -0.107 0.000 1.017 3 T CA 0.249 62.122 62.100 -0.379 0.000 1.118 3 T CB 0.781 69.391 68.868 -0.431 0.000 0.948 3 T HN 0.839 nan 8.240 nan 0.000 0.531 4 D N -0.487 119.874 120.400 -0.066 0.000 2.503 4 D HA 0.139 4.779 4.640 -0.000 0.000 0.218 4 D C -0.511 175.894 176.300 0.175 0.000 1.183 4 D CA -0.410 53.647 54.000 0.093 0.000 0.827 4 D CB -0.152 40.750 40.800 0.170 0.000 1.034 4 D HN 0.580 nan 8.370 nan 0.000 0.510 5 Y N 0.338 120.624 120.300 -0.024 0.000 2.492 5 Y HA 0.451 5.001 4.550 -0.000 0.000 0.346 5 Y C -1.908 174.041 175.900 0.081 0.000 0.997 5 Y CA -1.532 56.585 58.100 0.029 0.000 1.025 5 Y CB 1.921 40.395 38.460 0.024 0.000 1.263 5 Y HN 0.110 nan 8.280 nan 0.000 0.454 6 W N 8.669 129.573 121.300 -0.659 0.000 2.391 6 W HA 0.384 5.044 4.660 -0.001 0.000 0.312 6 W C -1.468 174.601 176.519 -0.749 0.000 1.003 6 W CA -0.830 56.192 57.345 -0.538 0.000 1.375 6 W CB 1.513 30.765 29.460 -0.348 0.000 1.253 6 W HN 0.670 nan 8.180 nan 0.000 0.416 7 Q N 4.946 124.223 119.800 -0.872 0.000 2.267 7 Q HA 0.190 4.530 4.340 -0.000 0.000 0.255 7 Q C -1.254 174.115 176.000 -1.052 0.000 0.923 7 Q CA 0.501 55.823 55.803 -0.801 0.000 0.925 7 Q CB 0.905 29.395 28.738 -0.414 0.000 1.195 7 Q HN 0.589 nan 8.270 nan 0.000 0.417 8 N N 4.229 122.483 118.700 -0.743 0.000 2.969 8 N HA 0.203 4.943 4.740 -0.000 0.000 0.230 8 N C -2.291 173.111 175.510 -0.180 0.000 1.397 8 N CA -0.365 52.317 53.050 -0.614 0.000 0.762 8 N CB 0.319 38.285 38.487 -0.867 0.000 1.495 8 N HN 0.629 nan 8.380 nan 0.000 0.583 9 W N 3.513 124.680 121.300 -0.222 0.000 2.656 9 W HA 0.562 5.222 4.660 -0.000 0.000 0.327 9 W C -1.130 175.375 176.519 -0.023 0.000 1.041 9 W CA -0.321 56.959 57.345 -0.108 0.000 1.229 9 W CB 1.787 31.199 29.460 -0.079 0.000 1.397 9 W HN 0.077 nan 8.180 nan 0.000 0.479 10 T N 3.808 117.724 114.554 -1.062 0.000 2.906 10 T HA 0.186 4.535 4.350 -0.000 0.000 0.295 10 T C 0.314 174.240 174.700 -1.290 0.000 1.061 10 T CA -0.330 61.113 62.100 -1.095 0.000 1.000 10 T CB 1.188 69.772 68.868 -0.474 0.000 1.103 10 T HN 0.540 nan 8.240 nan 0.000 0.486 11 D N 1.285 121.102 120.400 -0.971 0.000 2.340 11 D HA 0.242 4.881 4.640 -0.000 0.000 0.220 11 D C 1.454 177.626 176.300 -0.215 0.000 1.039 11 D CA 0.794 54.537 54.000 -0.428 0.000 0.866 11 D CB -0.268 40.437 40.800 -0.157 0.000 0.913 11 D HN 1.005 nan 8.370 nan 0.000 0.523 12 G N -0.844 107.813 108.800 -0.238 0.000 2.176 12 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.232 12 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.232 12 G C 0.646 175.497 174.900 -0.082 0.000 0.986 12 G CA -0.088 44.930 45.100 -0.137 0.000 0.643 12 G HN 0.779 nan 8.290 nan 0.000 0.522 13 G N 0.267 109.026 108.800 -0.068 0.000 2.378 13 G HA2 0.644 4.604 3.960 -0.000 0.000 0.255 13 G HA3 0.644 4.604 3.960 -0.000 0.000 0.255 13 G C 1.277 176.177 174.900 0.000 0.000 1.270 13 G CA 1.376 46.466 45.100 -0.017 0.000 0.876 13 G HN 1.825 nan 8.290 nan 0.000 0.521 14 G N 1.167 109.975 108.800 0.013 0.000 2.591 14 G HA2 -0.241 3.718 3.960 -0.000 0.000 0.278 14 G HA3 -0.241 3.718 3.960 -0.000 0.000 0.278 14 G C 0.123 175.024 174.900 0.003 0.000 1.293 14 G CA 0.228 45.342 45.100 0.024 0.000 0.930 14 G HN 1.058 nan 8.290 nan 0.000 0.562 15 I N 0.108 120.689 120.570 0.017 0.000 2.354 15 I HA 0.488 4.657 4.170 -0.000 0.000 0.292 15 I C -0.100 176.007 176.117 -0.017 0.000 0.989 15 I CA -0.766 60.530 61.300 -0.007 0.000 1.188 15 I CB 1.677 39.676 38.000 -0.001 0.000 1.342 15 I HN 0.282 nan 8.210 nan 0.000 0.457 16 V N 5.813 125.673 119.914 -0.090 0.000 2.398 16 V HA 0.279 4.398 4.120 -0.000 0.000 0.282 16 V C -0.344 175.671 176.094 -0.132 0.000 1.014 16 V CA -0.702 61.476 62.300 -0.203 0.000 0.838 16 V CB 1.304 32.890 31.823 -0.394 0.000 1.018 16 V HN 0.650 nan 8.190 nan 0.000 0.432 17 N N 4.146 122.807 118.700 -0.064 0.000 2.485 17 N HA 0.617 5.357 4.740 -0.000 0.000 0.243 17 N C -0.142 175.386 175.510 0.030 0.000 0.987 17 N CA 0.020 53.064 53.050 -0.010 0.000 0.940 17 N CB 2.184 40.677 38.487 0.010 0.000 1.122 17 N HN 0.775 nan 8.380 nan 0.000 0.509 18 A N 2.169 125.026 122.820 0.062 0.000 2.318 18 A HA 0.595 4.915 4.320 -0.000 0.000 0.324 18 A C -0.275 177.462 177.584 0.254 0.000 1.170 18 A CA -0.600 51.550 52.037 0.189 0.000 0.810 18 A CB 1.014 20.119 19.000 0.175 0.000 1.198 18 A HN 0.340 nan 8.150 nan 0.000 0.484 19 V N 3.549 123.622 119.914 0.265 0.000 2.357 19 V HA 0.233 4.353 4.120 -0.000 0.000 0.284 19 V C -0.041 176.026 176.094 -0.044 0.000 1.018 19 V CA -0.885 61.477 62.300 0.104 0.000 0.841 19 V CB 1.517 33.386 31.823 0.077 0.000 0.991 19 V HN 0.893 nan 8.190 nan 0.000 0.437 20 N N 4.160 122.576 118.700 -0.474 0.000 2.415 20 N HA 0.244 4.983 4.740 -0.000 0.000 0.250 20 N C 0.353 175.622 175.510 -0.402 0.000 1.127 20 N CA 0.331 52.813 53.050 -0.947 0.000 0.945 20 N CB 1.437 39.048 38.487 -1.459 0.000 1.196 20 N HN 0.803 nan 8.380 nan 0.000 0.499 21 G N 1.323 110.000 108.800 -0.204 0.000 2.509 21 G HA2 0.191 4.151 3.960 -0.000 0.000 0.269 21 G HA3 0.191 4.151 3.960 -0.000 0.000 0.269 21 G C -0.557 174.289 174.900 -0.089 0.000 1.416 21 G CA -0.424 44.620 45.100 -0.094 0.000 1.052 21 G HN 0.479 nan 8.290 nan 0.000 0.542 22 S N -0.241 115.432 115.700 -0.044 0.000 2.499 22 S HA 0.484 4.954 4.470 -0.000 0.000 0.275 22 S C 1.137 175.728 174.600 -0.015 0.000 1.257 22 S CA 0.435 58.612 58.200 -0.037 0.000 1.050 22 S CB 0.577 63.760 63.200 -0.028 0.000 0.937 22 S HN 1.608 nan 8.310 nan 0.000 0.490 23 G N 3.979 112.770 108.800 -0.016 0.000 2.634 23 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.318 23 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.318 23 G C 0.906 175.827 174.900 0.036 0.000 1.207 23 G CA 0.199 45.306 45.100 0.011 0.000 0.987 23 G HN 1.172 nan 8.290 nan 0.000 0.547 24 G N 0.946 109.797 108.800 0.086 0.000 3.189 24 G HA2 0.307 4.267 3.960 -0.000 0.000 0.225 24 G HA3 0.307 4.267 3.960 -0.000 0.000 0.225 24 G C 0.527 175.549 174.900 0.204 0.000 1.159 24 G CA 0.869 46.059 45.100 0.149 0.000 0.763 24 G HN 0.772 nan 8.290 nan 0.000 0.549 25 N N 0.153 118.939 118.700 0.143 0.000 2.479 25 N HA 0.405 5.145 4.740 -0.000 0.000 0.285 25 N C -1.162 174.472 175.510 0.206 0.000 1.075 25 N CA -0.419 52.713 53.050 0.138 0.000 0.967 25 N CB 1.154 39.683 38.487 0.069 0.000 1.137 25 N HN 0.227 nan 8.380 nan 0.000 0.472 26 Y N -0.211 120.171 120.300 0.138 0.000 2.588 26 Y HA 0.586 5.135 4.550 -0.001 0.000 0.343 26 Y C -1.250 174.770 175.900 0.201 0.000 1.065 26 Y CA -1.083 57.121 58.100 0.173 0.000 1.038 26 Y CB 0.876 39.552 38.460 0.360 0.000 1.297 26 Y HN 0.410 nan 8.280 nan 0.000 0.467 27 S N 0.910 116.826 115.700 0.359 0.000 2.569 27 S HA 0.897 5.367 4.470 -0.000 0.000 0.280 27 S C -1.815 173.013 174.600 0.380 0.000 1.111 27 S CA -0.744 57.616 58.200 0.267 0.000 0.887 27 S CB 1.713 65.006 63.200 0.155 0.000 1.095 27 S HN 0.974 nan 8.310 nan 0.000 0.476 28 V N 1.958 122.092 119.914 0.368 0.000 2.686 28 V HA 0.598 4.718 4.120 -0.000 0.000 0.306 28 V C -1.214 175.094 176.094 0.356 0.000 1.065 28 V CA -0.797 61.709 62.300 0.342 0.000 0.894 28 V CB 1.926 33.970 31.823 0.368 0.000 1.004 28 V HN 0.945 nan 8.190 nan 0.000 0.424 29 N N 3.545 122.384 118.700 0.231 0.000 2.354 29 N HA 0.629 5.368 4.740 -0.000 0.000 0.287 29 N C -1.253 174.365 175.510 0.179 0.000 1.016 29 N CA -0.346 52.786 53.050 0.137 0.000 0.871 29 N CB 2.572 41.082 38.487 0.040 0.000 1.299 29 N HN 0.895 nan 8.380 nan 0.000 0.482 30 W N 0.943 122.181 121.300 -0.104 0.000 3.033 30 W HA 0.709 5.369 4.660 -0.000 0.000 0.336 30 W C -0.997 175.489 176.519 -0.055 0.000 1.173 30 W CA -1.082 56.185 57.345 -0.130 0.000 1.185 30 W CB 0.728 30.062 29.460 -0.209 0.000 1.425 30 W HN 0.427 nan 8.180 nan 0.000 0.536 31 S N 1.816 117.594 115.700 0.130 0.000 2.572 31 S HA 0.396 4.866 4.470 -0.000 0.000 0.274 31 S C -0.478 174.190 174.600 0.113 0.000 1.150 31 S CA -0.637 57.584 58.200 0.035 0.000 0.944 31 S CB 1.406 64.587 63.200 -0.031 0.000 1.071 31 S HN 1.255 nan 8.310 nan 0.000 0.479 32 N N 1.097 119.862 118.700 0.109 0.000 2.740 32 N HA -0.171 4.569 4.740 -0.000 0.000 0.248 32 N C 0.075 175.663 175.510 0.131 0.000 1.062 32 N CA 1.302 54.411 53.050 0.098 0.000 0.704 32 N CB -1.472 37.045 38.487 0.050 0.000 0.968 32 N HN 1.104 nan 8.380 nan 0.000 0.547 33 T N -4.493 110.194 114.554 0.221 0.000 2.788 33 T HA 0.619 4.969 4.350 -0.000 0.000 0.287 33 T C 1.586 176.371 174.700 0.143 0.000 1.007 33 T CA -0.219 61.998 62.100 0.194 0.000 1.005 33 T CB 1.474 70.516 68.868 0.290 0.000 1.012 33 T HN 0.236 nan 8.240 nan 0.000 0.530 34 G N 0.520 109.379 108.800 0.098 0.000 2.558 34 G HA2 0.249 4.209 3.960 -0.000 0.000 0.218 34 G HA3 0.249 4.209 3.960 -0.000 0.000 0.218 34 G C 0.123 175.089 174.900 0.110 0.000 1.567 34 G CA -0.017 45.137 45.100 0.090 0.000 0.950 34 G HN 0.807 nan 8.290 nan 0.000 0.517 35 N N -1.172 117.548 118.700 0.034 0.000 2.287 35 N HA 0.535 5.275 4.740 -0.000 0.000 0.289 35 N C -1.619 173.813 175.510 -0.131 0.000 1.066 35 N CA -0.929 52.126 53.050 0.008 0.000 0.841 35 N CB 1.948 40.504 38.487 0.114 0.000 1.599 35 N HN 0.308 nan 8.380 nan 0.000 0.476 36 F N 0.542 120.370 119.950 -0.204 0.000 2.654 36 F HA 0.792 5.319 4.527 -0.001 0.000 0.308 36 F C -1.840 173.930 175.800 -0.049 0.000 1.108 36 F CA -0.870 56.970 58.000 -0.266 0.000 0.957 36 F CB 1.008 39.786 39.000 -0.369 0.000 1.309 36 F HN 0.050 nan 8.300 nan 0.000 0.446 37 V N 3.142 123.184 119.914 0.213 0.000 2.482 37 V HA 0.671 4.791 4.120 -0.000 0.000 0.295 37 V C -1.052 175.076 176.094 0.056 0.000 1.026 37 V CA -0.685 61.648 62.300 0.055 0.000 0.856 37 V CB 1.440 33.279 31.823 0.025 0.000 1.001 37 V HN 0.832 nan 8.190 nan 0.000 0.424 38 V N 3.353 123.272 119.914 0.009 0.000 2.656 38 V HA 1.023 5.143 4.120 -0.000 0.000 0.307 38 V C 0.378 176.236 176.094 -0.394 0.000 1.051 38 V CA -0.027 62.118 62.300 -0.258 0.000 0.893 38 V CB 1.939 33.685 31.823 -0.127 0.000 0.999 38 V HN 1.067 nan 8.190 nan 0.000 0.426 39 G N 3.188 111.581 108.800 -0.680 0.000 2.632 39 G HA2 0.539 4.499 3.960 -0.000 0.000 0.292 39 G HA3 0.539 4.499 3.960 -0.000 0.000 0.292 39 G C -1.833 172.792 174.900 -0.459 0.000 1.465 39 G CA -0.787 43.907 45.100 -0.676 0.000 0.824 39 G HN 0.506 nan 8.290 nan 0.000 0.509 40 K N -0.084 120.192 120.400 -0.206 0.000 2.182 40 K HA 0.751 5.070 4.320 -0.000 0.000 0.262 40 K C 0.304 176.860 176.600 -0.074 0.000 0.957 40 K CA -0.075 56.230 56.287 0.031 0.000 0.842 40 K CB 2.133 34.757 32.500 0.208 0.000 1.099 40 K HN 0.830 nan 8.250 nan 0.000 0.438 41 G N 1.898 110.589 108.800 -0.181 0.000 2.929 41 G HA2 0.285 4.244 3.960 -0.000 0.000 0.123 41 G HA3 0.285 4.244 3.960 -0.000 0.000 0.123 41 G C -1.628 172.875 174.900 -0.662 0.000 1.212 41 G CA -0.539 44.199 45.100 -0.604 0.000 1.238 41 G HN 0.508 nan 8.290 nan 0.000 0.617 42 W N 0.521 121.926 121.300 0.176 0.000 2.915 42 W HA 0.441 5.101 4.660 -0.000 0.000 0.337 42 W C 0.693 177.224 176.519 0.019 0.000 1.102 42 W CA -0.367 57.055 57.345 0.129 0.000 1.224 42 W CB 1.683 31.193 29.460 0.084 0.000 1.416 42 W HN 0.457 nan 8.180 nan 0.000 0.503 43 T N 1.120 115.792 114.554 0.196 0.000 2.788 43 T HA -0.098 4.252 4.350 -0.000 0.000 0.268 43 T C 0.722 175.438 174.700 0.026 0.000 1.044 43 T CA 1.494 63.574 62.100 -0.033 0.000 1.139 43 T CB -0.051 68.880 68.868 0.106 0.000 0.867 43 T HN 0.217 nan 8.240 nan 0.000 0.454 44 T N 1.940 116.578 114.554 0.140 0.000 2.842 44 T HA 0.556 4.905 4.350 -0.000 0.000 0.308 44 T C 0.465 175.247 174.700 0.137 0.000 1.041 44 T CA -0.763 61.419 62.100 0.136 0.000 0.964 44 T CB 1.418 70.348 68.868 0.105 0.000 0.972 44 T HN 0.276 nan 8.240 nan 0.000 0.460 45 G N 1.639 110.566 108.800 0.213 0.000 2.636 45 G HA2 0.468 4.428 3.960 -0.000 0.000 0.246 45 G HA3 0.468 4.428 3.960 -0.000 0.000 0.246 45 G C -0.351 174.412 174.900 -0.229 0.000 1.216 45 G CA -0.376 44.819 45.100 0.158 0.000 0.854 45 G HN 0.682 nan 8.290 nan 0.000 0.572 46 S N 0.046 115.429 115.700 -0.528 0.000 2.541 46 S HA 0.625 5.094 4.470 -0.000 0.000 0.280 46 S C -1.860 172.141 174.600 -0.998 0.000 1.112 46 S CA -1.347 56.269 58.200 -0.973 0.000 0.925 46 S CB 2.487 65.351 63.200 -0.560 0.000 1.067 46 S HN 0.299 nan 8.310 nan 0.000 0.479 47 P HA 0.117 nan 4.420 nan 0.000 0.233 47 P C 0.349 177.173 177.300 -0.793 0.000 1.167 47 P CA 0.644 63.148 63.100 -0.993 0.000 0.770 47 P CB -0.187 30.895 31.700 -1.030 0.000 0.837 48 F N -0.893 118.893 119.950 -0.272 0.000 2.695 48 F HA 0.336 4.863 4.527 -0.000 0.000 0.303 48 F C 1.368 177.064 175.800 -0.174 0.000 1.091 48 F CA -1.153 56.727 58.000 -0.200 0.000 1.300 48 F CB -0.687 38.197 39.000 -0.193 0.000 1.071 48 F HN -0.273 nan 8.300 nan 0.000 0.578 49 R N 0.877 121.307 120.500 -0.116 0.000 2.570 49 R HA 0.215 4.555 4.340 -0.000 0.000 0.277 49 R C -0.348 175.902 176.300 -0.084 0.000 1.039 49 R CA 0.383 56.370 56.100 -0.189 0.000 1.065 49 R CB 0.407 30.470 30.300 -0.395 0.000 0.964 49 R HN -0.025 nan 8.270 nan 0.000 0.428 50 T N 5.572 120.062 114.554 -0.107 0.000 2.758 50 T HA 0.373 4.722 4.350 -0.000 0.000 0.285 50 T C -0.303 174.348 174.700 -0.082 0.000 0.981 50 T CA -0.406 61.661 62.100 -0.055 0.000 0.965 50 T CB 0.560 69.405 68.868 -0.037 0.000 0.927 50 T HN 0.359 nan 8.240 nan 0.000 0.448 51 I N 4.789 125.351 120.570 -0.014 0.000 2.330 51 I HA 0.297 4.466 4.170 -0.000 0.000 0.289 51 I C 0.270 176.380 176.117 -0.011 0.000 1.001 51 I CA -0.490 60.859 61.300 0.081 0.000 1.193 51 I CB 0.975 39.093 38.000 0.196 0.000 1.345 51 I HN 0.480 nan 8.210 nan 0.000 0.461 52 N N 6.985 125.541 118.700 -0.239 0.000 2.443 52 N HA 0.540 5.280 4.740 -0.000 0.000 0.295 52 N C -1.143 173.964 175.510 -0.671 0.000 1.076 52 N CA -0.476 52.185 53.050 -0.648 0.000 0.919 52 N CB 2.223 39.935 38.487 -1.292 0.000 1.176 52 N HN 0.572 nan 8.380 nan 0.000 0.487 53 Y N -1.196 118.777 120.300 -0.544 0.000 2.656 53 Y HA 0.452 5.001 4.550 -0.001 0.000 0.334 53 Y C -1.757 174.139 175.900 -0.005 0.000 1.179 53 Y CA -1.254 56.705 58.100 -0.234 0.000 1.050 53 Y CB 1.346 39.790 38.460 -0.026 0.000 1.308 53 Y HN 0.473 nan 8.280 nan 0.000 0.456 54 N N 1.333 120.232 118.700 0.331 0.000 2.504 54 N HA 0.656 5.396 4.740 -0.000 0.000 0.280 54 N C -1.512 174.203 175.510 0.340 0.000 1.052 54 N CA -0.554 52.647 53.050 0.251 0.000 0.887 54 N CB 1.692 40.361 38.487 0.302 0.000 1.323 54 N HN 1.020 nan 8.380 nan 0.000 0.509 55 A N 2.863 125.893 122.820 0.351 0.000 2.922 55 A HA 0.356 4.676 4.320 -0.000 0.000 0.298 55 A C 1.434 179.148 177.584 0.217 0.000 1.588 55 A CA -0.212 51.995 52.037 0.285 0.000 1.288 55 A CB -0.526 18.650 19.000 0.292 0.000 1.130 55 A HN 0.907 nan 8.150 nan 0.000 0.557 56 G N 1.066 109.969 108.800 0.172 0.000 2.513 56 G HA2 -0.037 3.923 3.960 -0.000 0.000 0.219 56 G HA3 -0.037 3.923 3.960 -0.000 0.000 0.219 56 G C 0.604 175.591 174.900 0.146 0.000 1.160 56 G CA 1.475 46.656 45.100 0.135 0.000 0.767 56 G HN 0.652 nan 8.290 nan 0.000 0.571 57 V N -0.404 119.616 119.914 0.176 0.000 2.448 57 V HA 0.514 4.634 4.120 -0.000 0.000 0.295 57 V C -1.099 175.207 176.094 0.354 0.000 1.025 57 V CA -0.939 61.478 62.300 0.194 0.000 0.859 57 V CB 2.030 33.931 31.823 0.130 0.000 0.988 57 V HN 0.380 nan 8.190 nan 0.000 0.431 58 W N 5.663 127.012 121.300 0.082 0.000 2.563 58 W HA 0.696 5.356 4.660 -0.000 0.000 0.301 58 W C -0.763 175.796 176.519 0.067 0.000 1.006 58 W CA -0.707 56.701 57.345 0.106 0.000 1.382 58 W CB 1.737 31.264 29.460 0.112 0.000 1.262 58 W HN 0.632 nan 8.180 nan 0.000 0.403 59 A N 7.885 130.409 122.820 -0.494 0.000 3.317 59 A HA 0.392 4.712 4.320 -0.000 0.000 0.307 59 A C -2.865 174.357 177.584 -0.604 0.000 1.003 59 A CA -1.007 50.762 52.037 -0.446 0.000 0.882 59 A CB 0.583 19.434 19.000 -0.250 0.000 1.136 59 A HN 0.253 nan 8.150 nan 0.000 0.488 60 P HA 0.325 nan 4.420 nan 0.000 0.286 60 P C -1.051 176.065 177.300 -0.306 0.000 1.261 60 P CA -0.438 62.371 63.100 -0.485 0.000 0.821 60 P CB 1.311 32.786 31.700 -0.375 0.000 1.013 61 N N 1.525 120.070 118.700 -0.258 0.000 2.776 61 N HA 0.466 5.206 4.740 -0.000 0.000 0.245 61 N C 0.458 175.925 175.510 -0.072 0.000 1.121 61 N CA 0.221 53.175 53.050 -0.159 0.000 0.852 61 N CB 1.070 39.444 38.487 -0.189 0.000 1.142 61 N HN 0.825 nan 8.380 nan 0.000 0.514 62 G N 1.474 110.263 108.800 -0.019 0.000 2.342 62 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.220 62 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.220 62 G C -1.019 173.894 174.900 0.021 0.000 1.243 62 G CA -0.938 44.173 45.100 0.019 0.000 1.083 62 G HN 0.380 nan 8.290 nan 0.000 0.500 63 N N 1.275 119.906 118.700 -0.115 0.000 2.520 63 N HA 0.551 5.290 4.740 -0.000 0.000 0.273 63 N C 0.326 175.700 175.510 -0.228 0.000 1.155 63 N CA 1.141 54.011 53.050 -0.300 0.000 0.967 63 N CB 1.297 39.108 38.487 -1.127 0.000 1.092 63 N HN 1.451 nan 8.380 nan 0.000 0.457 64 G N 1.266 110.059 108.800 -0.013 0.000 2.655 64 G HA2 0.422 4.382 3.960 -0.000 0.000 0.296 64 G HA3 0.422 4.382 3.960 -0.000 0.000 0.296 64 G C -2.118 173.103 174.900 0.535 0.000 1.485 64 G CA -0.503 44.659 45.100 0.103 0.000 0.869 64 G HN 0.268 nan 8.290 nan 0.000 0.540 65 Y N 0.007 120.605 120.300 0.496 0.000 2.429 65 Y HA 0.696 5.245 4.550 -0.000 0.000 0.342 65 Y C -0.158 175.932 175.900 0.316 0.000 1.004 65 Y CA -1.887 56.499 58.100 0.477 0.000 1.075 65 Y CB 2.231 40.917 38.460 0.376 0.000 1.214 65 Y HN 0.517 nan 8.280 nan 0.000 0.455 66 L N 3.068 124.365 121.223 0.123 0.000 2.277 66 L HA 0.748 5.087 4.340 -0.000 0.000 0.284 66 L C -0.413 176.438 176.870 -0.030 0.000 1.028 66 L CA 0.106 54.768 54.840 -0.296 0.000 0.835 66 L CB 0.913 42.302 42.059 -1.117 0.000 1.215 66 L HN 0.699 nan 8.230 nan 0.000 0.425 67 T N 4.507 119.103 114.554 0.070 0.000 2.982 67 T HA 0.397 4.746 4.350 -0.000 0.000 0.321 67 T C -1.224 173.551 174.700 0.124 0.000 1.229 67 T CA -0.593 61.615 62.100 0.179 0.000 1.044 67 T CB 0.881 69.991 68.868 0.402 0.000 1.184 67 T HN 0.601 nan 8.240 nan 0.000 0.477 68 L N 4.956 126.246 121.223 0.112 0.000 2.453 68 L HA 0.573 4.913 4.340 -0.000 0.000 0.272 68 L C -1.188 175.746 176.870 0.106 0.000 1.182 68 L CA 0.304 55.197 54.840 0.087 0.000 0.858 68 L CB 0.102 42.179 42.059 0.030 0.000 1.120 68 L HN 0.733 nan 8.230 nan 0.000 0.474 69 Y N 4.257 124.456 120.300 -0.169 0.000 2.470 69 Y HA 0.741 5.291 4.550 -0.000 0.000 0.341 69 Y C -0.256 175.292 175.900 -0.586 0.000 1.021 69 Y CA -0.206 57.599 58.100 -0.493 0.000 1.025 69 Y CB 1.799 40.004 38.460 -0.424 0.000 1.266 69 Y HN 0.741 nan 8.280 nan 0.000 0.448 70 G N 2.367 110.023 108.800 -1.907 0.000 2.550 70 G HA2 0.482 4.441 3.960 -0.000 0.000 0.293 70 G HA3 0.482 4.441 3.960 -0.000 0.000 0.293 70 G C -2.551 171.111 174.900 -2.063 0.000 1.402 70 G CA -0.867 43.156 45.100 -1.795 0.000 0.784 70 G HN 0.550 nan 8.290 nan 0.000 0.482 71 W N -0.354 120.219 121.300 -1.212 0.000 3.033 71 W HA 0.682 5.342 4.660 -0.001 0.000 0.336 71 W C 0.227 176.426 176.519 -0.532 0.000 1.173 71 W CA -0.369 56.453 57.345 -0.870 0.000 1.185 71 W CB 2.442 31.340 29.460 -0.938 0.000 1.425 71 W HN 0.766 nan 8.180 nan 0.000 0.536 72 T N -1.025 113.367 114.554 -0.271 0.000 2.916 72 T HA 0.858 5.207 4.350 -0.000 0.000 0.292 72 T C -0.544 173.986 174.700 -0.282 0.000 1.064 72 T CA -1.096 60.747 62.100 -0.427 0.000 1.011 72 T CB 2.154 70.578 68.868 -0.740 0.000 1.152 72 T HN 0.443 nan 8.240 nan 0.000 0.510 73 R N -0.023 120.312 120.500 -0.276 0.000 2.902 73 R HA 0.715 5.055 4.340 -0.000 0.000 0.258 73 R C -0.333 175.860 176.300 -0.178 0.000 1.071 73 R CA -0.921 55.059 56.100 -0.200 0.000 1.024 73 R CB 1.419 31.621 30.300 -0.165 0.000 1.184 73 R HN 0.860 nan 8.270 nan 0.000 0.492 74 S N 0.493 116.119 115.700 -0.122 0.000 3.572 74 S HA -0.089 4.381 4.470 -0.000 0.000 0.394 74 S C -2.343 172.203 174.600 -0.089 0.000 0.923 74 S CA 0.159 58.308 58.200 -0.086 0.000 1.291 74 S CB -1.574 61.588 63.200 -0.063 0.000 0.914 74 S HN 0.465 nan 8.310 nan 0.000 0.545 75 P HA 0.560 nan 4.420 nan 0.000 0.283 75 P C -0.110 177.110 177.300 -0.132 0.000 1.278 75 P CA -1.107 61.941 63.100 -0.087 0.000 0.834 75 P CB 0.571 32.240 31.700 -0.051 0.000 1.150 76 L N 1.499 122.656 121.223 -0.109 0.000 2.534 76 L HA 0.189 4.529 4.340 -0.000 0.000 0.271 76 L C -0.621 176.156 176.870 -0.155 0.000 1.178 76 L CA 0.857 55.616 54.840 -0.134 0.000 0.907 76 L CB -1.203 40.787 42.059 -0.115 0.000 1.164 76 L HN 0.132 nan 8.230 nan 0.000 0.482 77 I N 4.805 125.232 120.570 -0.238 0.000 2.656 77 I HA 0.332 4.502 4.170 -0.000 0.000 0.292 77 I C -0.374 175.347 176.117 -0.658 0.000 1.144 77 I CA -0.520 60.529 61.300 -0.418 0.000 1.038 77 I CB 1.909 39.589 38.000 -0.534 0.000 1.244 77 I HN 0.587 nan 8.210 nan 0.000 0.420 78 E N 5.856 125.499 120.200 -0.927 0.000 2.151 78 E HA 0.522 4.872 4.350 -0.000 0.000 0.275 78 E C -1.763 174.268 176.600 -0.948 0.000 0.936 78 E CA -0.455 55.021 56.400 -1.539 0.000 0.777 78 E CB 1.552 30.384 29.700 -1.448 0.000 1.108 78 E HN 0.465 nan 8.360 nan 0.000 0.401 79 Y N 1.989 121.704 120.300 -0.975 0.000 2.576 79 Y HA 0.640 5.190 4.550 -0.000 0.000 0.346 79 Y C -1.884 173.707 175.900 -0.515 0.000 1.018 79 Y CA -1.237 56.517 58.100 -0.576 0.000 1.050 79 Y CB 1.052 39.408 38.460 -0.173 0.000 1.280 79 Y HN 0.355 nan 8.280 nan 0.000 0.474 80 Y N 0.949 121.218 120.300 -0.051 0.000 2.433 80 Y HA 0.606 5.156 4.550 -0.000 0.000 0.337 80 Y C -1.262 174.818 175.900 0.301 0.000 1.026 80 Y CA -1.273 56.834 58.100 0.011 0.000 1.037 80 Y CB 2.687 40.905 38.460 -0.405 0.000 1.245 80 Y HN 0.611 nan 8.280 nan 0.000 0.443 81 V N 4.827 124.985 119.914 0.406 0.000 2.325 81 V HA 0.325 4.445 4.120 -0.000 0.000 0.280 81 V C -0.655 175.638 176.094 0.331 0.000 1.016 81 V CA -0.863 61.599 62.300 0.269 0.000 0.818 81 V CB 1.095 32.847 31.823 -0.119 0.000 1.019 81 V HN 0.531 nan 8.190 nan 0.000 0.434 82 V N 3.959 124.142 119.914 0.448 0.000 2.408 82 V HA 0.283 4.402 4.120 -0.000 0.000 0.267 82 V C 0.710 177.103 176.094 0.499 0.000 1.047 82 V CA -0.011 62.543 62.300 0.424 0.000 0.937 82 V CB 1.331 33.352 31.823 0.329 0.000 0.999 82 V HN 0.770 nan 8.190 nan 0.000 0.472 83 D N 1.825 122.451 120.400 0.376 0.000 2.338 83 D HA 0.125 4.765 4.640 -0.000 0.000 0.224 83 D C 0.962 177.371 176.300 0.181 0.000 0.967 83 D CA 0.933 55.122 54.000 0.315 0.000 0.896 83 D CB 0.793 41.747 40.800 0.256 0.000 1.028 83 D HN 0.581 nan 8.370 nan 0.000 0.493 84 S N -1.723 114.031 115.700 0.090 0.000 2.651 84 S HA 0.679 5.149 4.470 -0.000 0.000 0.279 84 S C -1.891 172.900 174.600 0.318 0.000 1.148 84 S CA -0.848 57.291 58.200 -0.102 0.000 0.837 84 S CB 0.753 63.733 63.200 -0.367 0.000 1.138 84 S HN 0.201 nan 8.310 nan 0.000 0.478 85 W N 0.047 121.600 121.300 0.421 0.000 2.940 85 W HA 0.825 5.484 4.660 -0.001 0.000 0.394 85 W C 0.134 177.021 176.519 0.612 0.000 1.155 85 W CA -0.420 57.298 57.345 0.622 0.000 1.165 85 W CB -0.048 29.694 29.460 0.471 0.000 1.492 85 W HN 0.823 nan 8.180 nan 0.000 0.593 86 G N 0.029 109.261 108.800 0.721 0.000 3.411 86 G HA2 0.323 4.282 3.960 -0.000 0.000 0.186 86 G HA3 0.323 4.282 3.960 -0.000 0.000 0.186 86 G C 0.937 176.061 174.900 0.375 0.000 1.766 86 G CA 0.628 45.950 45.100 0.370 0.000 0.971 86 G HN 0.825 nan 8.290 nan 0.000 0.590 87 T N -1.785 112.921 114.554 0.254 0.000 2.674 87 T HA -0.033 4.317 4.350 -0.000 0.000 0.265 87 T C 0.581 175.334 174.700 0.087 0.000 1.039 87 T CA 0.953 63.131 62.100 0.130 0.000 1.150 87 T CB -0.397 68.533 68.868 0.103 0.000 0.864 87 T HN 0.159 nan 8.240 nan 0.000 0.427 88 Y N 1.193 121.657 120.300 0.273 0.000 2.377 88 Y HA 0.572 5.122 4.550 -0.001 0.000 0.339 88 Y C 0.481 176.420 175.900 0.064 0.000 1.011 88 Y CA -1.599 56.607 58.100 0.176 0.000 1.093 88 Y CB 1.331 39.858 38.460 0.112 0.000 1.201 88 Y HN 0.030 nan 8.280 nan 0.000 0.455 89 R N 5.190 125.588 120.500 -0.170 0.000 2.298 89 R HA 0.319 4.659 4.340 -0.000 0.000 0.310 89 R C -2.566 173.423 176.300 -0.518 0.000 1.068 89 R CA -1.604 53.954 56.100 -0.903 0.000 0.957 89 R CB 0.440 30.192 30.300 -0.913 0.000 1.003 89 R HN 0.396 nan 8.270 nan 0.000 0.454 90 P HA 0.105 nan 4.420 nan 0.000 0.276 90 P C -0.925 175.897 177.300 -0.796 0.000 1.230 90 P CA -0.162 62.549 63.100 -0.649 0.000 0.776 90 P CB 1.589 32.700 31.700 -0.982 0.000 0.888 91 T N -0.417 113.611 114.554 -0.876 0.000 2.693 91 T HA 0.870 5.220 4.350 -0.000 0.000 0.278 91 T C 0.022 173.950 174.700 -1.288 0.000 0.994 91 T CA -0.417 60.894 62.100 -1.316 0.000 1.033 91 T CB 1.694 70.022 68.868 -0.900 0.000 1.342 91 T HN 0.581 nan 8.240 nan 0.000 0.538 92 G N -0.337 107.674 108.800 -1.314 0.000 2.510 92 G HA2 0.486 4.445 3.960 -0.000 0.000 0.277 92 G HA3 0.486 4.445 3.960 -0.000 0.000 0.277 92 G C -1.138 173.675 174.900 -0.145 0.000 1.223 92 G CA -0.510 44.252 45.100 -0.563 0.000 0.887 92 G HN 0.841 nan 8.290 nan 0.000 0.485 93 T N 1.434 116.016 114.554 0.046 0.000 2.743 93 T HA 0.290 4.639 4.350 -0.000 0.000 0.290 93 T C -0.281 174.602 174.700 0.306 0.000 0.908 93 T CA 0.193 62.384 62.100 0.152 0.000 1.092 93 T CB 0.034 68.952 68.868 0.083 0.000 0.882 93 T HN 0.415 nan 8.240 nan 0.000 0.531 94 Y N 3.810 124.261 120.300 0.252 0.000 2.610 94 Y HA 0.084 4.634 4.550 -0.000 0.000 0.332 94 Y C 1.173 177.050 175.900 -0.039 0.000 1.201 94 Y CA 0.393 58.555 58.100 0.103 0.000 1.465 94 Y CB 0.538 39.053 38.460 0.092 0.000 1.283 94 Y HN 0.463 nan 8.280 nan 0.000 0.563 95 K N 3.788 123.643 120.400 -0.910 0.000 2.462 95 K HA 0.388 4.707 4.320 -0.000 0.000 0.201 95 K C 0.387 176.365 176.600 -1.037 0.000 1.268 95 K CA 0.658 56.520 56.287 -0.708 0.000 0.933 95 K CB 1.231 33.428 32.500 -0.505 0.000 1.162 95 K HN 0.918 nan 8.250 nan 0.000 0.527 96 G N 0.659 108.574 108.800 -1.474 0.000 2.336 96 G HA2 0.147 4.106 3.960 -0.000 0.000 0.286 96 G HA3 0.147 4.106 3.960 -0.000 0.000 0.286 96 G C -1.239 173.350 174.900 -0.518 0.000 1.269 96 G CA -0.141 44.421 45.100 -0.896 0.000 0.873 96 G HN 0.035 nan 8.290 nan 0.000 0.494 97 T N -3.071 111.408 114.554 -0.126 0.000 2.887 97 T HA 0.842 5.192 4.350 -0.000 0.000 0.292 97 T C -1.285 173.449 174.700 0.057 0.000 1.087 97 T CA -0.395 61.717 62.100 0.019 0.000 1.009 97 T CB 1.838 70.773 68.868 0.112 0.000 1.203 97 T HN 2.061 nan 8.240 nan 0.000 0.518 98 V N 0.711 120.679 119.914 0.090 0.000 2.817 98 V HA 0.584 4.704 4.120 -0.000 0.000 0.303 98 V C -1.548 174.602 176.094 0.094 0.000 1.151 98 V CA -0.860 61.461 62.300 0.035 0.000 0.929 98 V CB 2.039 33.807 31.823 -0.093 0.000 1.030 98 V HN 1.060 nan 8.190 nan 0.000 0.427 99 K N 3.541 123.970 120.400 0.048 0.000 2.205 99 K HA 0.775 5.095 4.320 -0.000 0.000 0.279 99 K C -0.570 176.045 176.600 0.024 0.000 1.027 99 K CA -0.052 56.283 56.287 0.080 0.000 0.932 99 K CB 1.642 34.170 32.500 0.046 0.000 1.032 99 K HN 0.699 nan 8.250 nan 0.000 0.466 100 S N 2.238 118.003 115.700 0.109 0.000 2.560 100 S HA 0.106 4.576 4.470 -0.000 0.000 0.283 100 S C -1.481 173.229 174.600 0.183 0.000 1.141 100 S CA -0.749 57.477 58.200 0.043 0.000 0.902 100 S CB 0.685 63.767 63.200 -0.197 0.000 1.104 100 S HN 0.830 nan 8.310 nan 0.000 0.454 101 D N 2.889 123.355 120.400 0.110 0.000 2.708 101 D HA -0.196 4.444 4.640 -0.000 0.000 0.236 101 D C 1.026 177.399 176.300 0.122 0.000 1.146 101 D CA 1.681 55.754 54.000 0.121 0.000 0.662 101 D CB -1.545 39.352 40.800 0.162 0.000 1.059 101 D HN 1.572 nan 8.370 nan 0.000 0.428 102 G N -1.200 107.655 108.800 0.092 0.000 2.284 102 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.261 102 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.261 102 G C 0.615 175.554 174.900 0.065 0.000 0.997 102 G CA 0.756 45.895 45.100 0.066 0.000 0.621 102 G HN 0.937 nan 8.290 nan 0.000 0.534 103 G N -1.129 107.731 108.800 0.100 0.000 2.509 103 G HA2 0.648 4.608 3.960 -0.000 0.000 0.328 103 G HA3 0.648 4.608 3.960 -0.000 0.000 0.328 103 G C -0.536 174.394 174.900 0.050 0.000 1.194 103 G CA 0.460 45.565 45.100 0.008 0.000 0.967 103 G HN 0.545 nan 8.290 nan 0.000 0.488 104 T N 0.365 114.893 114.554 -0.043 0.000 2.823 104 T HA 0.523 4.873 4.350 -0.000 0.000 0.279 104 T C -1.430 173.267 174.700 -0.006 0.000 0.998 104 T CA 0.051 62.191 62.100 0.067 0.000 0.994 104 T CB 0.924 69.828 68.868 0.060 0.000 0.960 104 T HN 0.316 nan 8.240 nan 0.000 0.448 105 Y N 1.142 121.521 120.300 0.131 0.000 2.409 105 Y HA 0.360 4.910 4.550 -0.000 0.000 0.343 105 Y C 0.377 176.335 175.900 0.097 0.000 0.973 105 Y CA -1.292 56.910 58.100 0.170 0.000 1.064 105 Y CB 1.173 39.793 38.460 0.267 0.000 1.207 105 Y HN 0.532 nan 8.280 nan 0.000 0.452 106 D N 3.235 123.749 120.400 0.189 0.000 2.341 106 D HA 0.298 4.938 4.640 -0.000 0.000 0.245 106 D C -0.264 175.899 176.300 -0.228 0.000 1.106 106 D CA 0.212 54.179 54.000 -0.055 0.000 0.905 106 D CB 1.484 42.201 40.800 -0.138 0.000 1.202 106 D HN 0.402 nan 8.370 nan 0.000 0.426 107 I N 2.083 122.379 120.570 -0.457 0.000 2.354 107 I HA 0.234 4.404 4.170 -0.000 0.000 0.292 107 I C -0.740 175.016 176.117 -0.602 0.000 0.989 107 I CA -0.692 60.407 61.300 -0.335 0.000 1.188 107 I CB 0.600 38.434 38.000 -0.277 0.000 1.342 107 I HN 0.162 nan 8.210 nan 0.000 0.457 108 Y N 2.967 123.273 120.300 0.010 0.000 2.499 108 Y HA 0.572 5.121 4.550 -0.000 0.000 0.347 108 Y C 0.480 176.429 175.900 0.081 0.000 0.987 108 Y CA -0.987 57.099 58.100 -0.023 0.000 1.044 108 Y CB 2.145 40.536 38.460 -0.114 0.000 1.245 108 Y HN 0.528 nan 8.280 nan 0.000 0.461 109 T N -1.715 112.960 114.554 0.203 0.000 2.950 109 T HA 0.900 5.250 4.350 -0.000 0.000 0.288 109 T C -0.623 174.184 174.700 0.178 0.000 1.035 109 T CA -0.743 61.488 62.100 0.217 0.000 1.028 109 T CB 1.951 70.889 68.868 0.117 0.000 1.109 109 T HN 0.556 nan 8.240 nan 0.000 0.514 110 T N 1.204 115.856 114.554 0.164 0.000 2.982 110 T HA 0.510 4.859 4.350 -0.000 0.000 0.321 110 T C -0.794 173.874 174.700 -0.053 0.000 1.229 110 T CA -0.711 61.427 62.100 0.063 0.000 1.044 110 T CB 1.880 70.814 68.868 0.111 0.000 1.184 110 T HN 0.796 nan 8.240 nan 0.000 0.477 111 T N 3.687 118.149 114.554 -0.154 0.000 2.837 111 T HA 0.506 4.855 4.350 -0.000 0.000 0.285 111 T C -0.141 174.206 174.700 -0.589 0.000 0.984 111 T CA -0.921 60.928 62.100 -0.420 0.000 1.049 111 T CB 0.548 69.116 68.868 -0.500 0.000 0.947 111 T HN 0.209 nan 8.240 nan 0.000 0.472 112 R N 2.636 122.644 120.500 -0.819 0.000 2.343 112 R HA 0.350 4.690 4.340 -0.000 0.000 0.320 112 R C -1.321 174.512 176.300 -0.777 0.000 0.956 112 R CA -0.525 55.103 56.100 -0.787 0.000 0.836 112 R CB 1.045 30.658 30.300 -1.144 0.000 1.151 112 R HN 0.640 nan 8.270 nan 0.000 0.450 113 Y N 1.540 121.694 120.300 -0.244 0.000 2.341 113 Y HA 0.187 4.737 4.550 -0.001 0.000 0.337 113 Y C 0.625 176.476 175.900 -0.083 0.000 1.014 113 Y CA -0.896 57.120 58.100 -0.140 0.000 1.111 113 Y CB 1.167 39.573 38.460 -0.090 0.000 1.194 113 Y HN 0.560 nan 8.280 nan 0.000 0.462 114 N N 0.683 119.448 118.700 0.107 0.000 2.699 114 N HA -0.203 4.537 4.740 -0.000 0.000 0.256 114 N C -0.818 174.735 175.510 0.072 0.000 0.993 114 N CA 0.916 54.016 53.050 0.084 0.000 0.759 114 N CB -0.813 37.717 38.487 0.071 0.000 0.906 114 N HN 0.713 nan 8.380 nan 0.000 0.541 115 A N -0.431 122.442 122.820 0.088 0.000 2.384 115 A HA 0.810 5.129 4.320 -0.000 0.000 0.312 115 A C -2.498 175.204 177.584 0.198 0.000 1.113 115 A CA -1.685 50.421 52.037 0.115 0.000 0.779 115 A CB 1.384 20.418 19.000 0.057 0.000 1.307 115 A HN -0.061 nan 8.150 nan 0.000 0.436 116 P HA 0.190 nan 4.420 nan 0.000 0.265 116 P C -0.157 177.201 177.300 0.097 0.000 1.193 116 P CA 0.487 63.631 63.100 0.074 0.000 0.765 116 P CB 0.833 32.532 31.700 -0.001 0.000 0.823 117 S N 1.819 117.418 115.700 -0.168 0.000 2.794 117 S HA 0.420 4.889 4.470 -0.000 0.000 0.299 117 S C 1.137 175.278 174.600 -0.766 0.000 1.179 117 S CA -0.817 57.001 58.200 -0.636 0.000 0.838 117 S CB 0.406 63.169 63.200 -0.728 0.000 1.206 117 S HN 0.389 nan 8.310 nan 0.000 0.523 118 I N -2.078 117.733 120.570 -1.265 0.000 2.756 118 I HA 0.065 4.234 4.170 -0.000 0.000 0.262 118 I C 0.748 176.557 176.117 -0.512 0.000 1.225 118 I CA 1.407 62.189 61.300 -0.863 0.000 1.472 118 I CB -0.490 36.882 38.000 -1.046 0.000 1.094 118 I HN 0.388 nan 8.210 nan 0.000 0.454 119 D N 1.082 121.199 120.400 -0.471 0.000 2.366 119 D HA 0.337 4.976 4.640 -0.000 0.000 0.205 119 D C 0.874 177.058 176.300 -0.193 0.000 1.022 119 D CA 0.918 54.748 54.000 -0.283 0.000 0.868 119 D CB 1.049 41.699 40.800 -0.250 0.000 0.953 119 D HN 0.583 nan 8.370 nan 0.000 0.514 120 G N -0.519 108.165 108.800 -0.194 0.000 2.322 120 G HA2 0.055 4.015 3.960 -0.000 0.000 0.295 120 G HA3 0.055 4.015 3.960 -0.000 0.000 0.295 120 G C -0.358 174.492 174.900 -0.083 0.000 1.369 120 G CA -0.447 44.586 45.100 -0.112 0.000 0.821 120 G HN -0.169 nan 8.290 nan 0.000 0.536 121 D N -0.952 119.423 120.400 -0.041 0.000 2.162 121 D HA 0.109 4.749 4.640 -0.000 0.000 0.205 121 D C 0.951 177.262 176.300 0.019 0.000 0.964 121 D CA 0.914 54.906 54.000 -0.014 0.000 0.847 121 D CB 0.323 41.119 40.800 -0.006 0.000 0.988 121 D HN 0.142 nan 8.370 nan 0.000 0.480 122 R N -0.254 120.260 120.500 0.025 0.000 2.407 122 R HA 0.523 4.863 4.340 -0.000 0.000 0.298 122 R C -1.338 174.999 176.300 0.062 0.000 1.166 122 R CA -0.351 55.776 56.100 0.046 0.000 1.006 122 R CB 1.195 31.514 30.300 0.032 0.000 1.145 122 R HN -0.132 nan 8.270 nan 0.000 0.538 123 T N 0.905 115.525 114.554 0.111 0.000 2.993 123 T HA 0.477 4.827 4.350 -0.000 0.000 0.312 123 T C -0.965 173.870 174.700 0.225 0.000 1.115 123 T CA -0.333 61.859 62.100 0.154 0.000 1.027 123 T CB 1.561 70.511 68.868 0.135 0.000 1.116 123 T HN 0.292 nan 8.240 nan 0.000 0.464 124 T N 4.553 119.211 114.554 0.172 0.000 2.797 124 T HA 0.814 5.163 4.350 -0.000 0.000 0.279 124 T C -1.008 173.763 174.700 0.117 0.000 0.991 124 T CA -0.416 61.704 62.100 0.033 0.000 0.979 124 T CB 0.108 68.987 68.868 0.017 0.000 0.943 124 T HN 0.512 nan 8.240 nan 0.000 0.444 125 F N -0.803 119.051 119.950 -0.159 0.000 2.773 125 F HA 0.703 5.230 4.527 -0.001 0.000 0.314 125 F C -0.764 174.903 175.800 -0.222 0.000 1.160 125 F CA -1.243 56.661 58.000 -0.159 0.000 0.920 125 F CB 0.697 39.641 39.000 -0.093 0.000 1.323 125 F HN 0.315 nan 8.300 nan 0.000 0.457 126 T N 0.768 115.312 114.554 -0.016 0.000 2.929 126 T HA 0.508 4.858 4.350 -0.000 0.000 0.284 126 T C -1.092 173.495 174.700 -0.187 0.000 1.014 126 T CA -0.636 61.379 62.100 -0.142 0.000 1.051 126 T CB 1.687 70.501 68.868 -0.089 0.000 1.028 126 T HN 0.624 nan 8.240 nan 0.000 0.485 127 Q N 0.827 120.533 119.800 -0.156 0.000 2.340 127 Q HA 0.450 4.790 4.340 -0.000 0.000 0.268 127 Q C -1.562 174.402 176.000 -0.060 0.000 1.031 127 Q CA -0.819 54.864 55.803 -0.200 0.000 0.804 127 Q CB 1.481 30.222 28.738 0.005 0.000 1.286 127 Q HN 0.551 nan 8.270 nan 0.000 0.448 128 Y N 1.037 121.104 120.300 -0.389 0.000 2.360 128 Y HA 0.457 5.007 4.550 -0.001 0.000 0.337 128 Y C -0.866 174.710 175.900 -0.540 0.000 1.039 128 Y CA -1.512 56.228 58.100 -0.599 0.000 1.109 128 Y CB 0.880 38.622 38.460 -1.197 0.000 1.201 128 Y HN 0.512 nan 8.280 nan 0.000 0.458 129 W N 0.484 121.721 121.300 -0.105 0.000 2.785 129 W HA 0.672 5.332 4.660 -0.001 0.000 0.333 129 W C -0.617 176.075 176.519 0.289 0.000 1.062 129 W CA -0.654 56.792 57.345 0.169 0.000 1.233 129 W CB 1.995 31.574 29.460 0.199 0.000 1.413 129 W HN 0.218 nan 8.180 nan 0.000 0.489 130 S N 1.666 117.821 115.700 0.758 0.000 2.449 130 S HA 0.696 5.166 4.470 -0.000 0.000 0.310 130 S C -0.984 173.997 174.600 0.636 0.000 1.096 130 S CA -0.677 57.913 58.200 0.650 0.000 1.095 130 S CB 1.187 64.709 63.200 0.537 0.000 1.007 130 S HN 0.214 nan 8.310 nan 0.000 0.474 131 V N 4.289 124.561 119.914 0.597 0.000 2.443 131 V HA 0.415 4.535 4.120 -0.000 0.000 0.293 131 V C 0.367 176.721 176.094 0.433 0.000 1.021 131 V CA -0.899 61.697 62.300 0.492 0.000 0.848 131 V CB 1.458 33.457 31.823 0.294 0.000 0.998 131 V HN 0.793 nan 8.190 nan 0.000 0.424 132 R N 2.669 123.384 120.500 0.358 0.000 2.583 132 R HA 0.025 4.364 4.340 -0.000 0.000 0.274 132 R C 1.216 177.630 176.300 0.190 0.000 0.998 132 R CA 0.358 56.392 56.100 -0.110 0.000 1.081 132 R CB 0.478 30.682 30.300 -0.160 0.000 0.940 132 R HN 0.740 nan 8.270 nan 0.000 0.413 133 Q N 0.745 120.597 119.800 0.086 0.000 2.291 133 Q HA -0.061 4.279 4.340 -0.000 0.000 0.205 133 Q C -0.004 176.163 176.000 0.279 0.000 0.970 133 Q CA 1.171 57.071 55.803 0.162 0.000 0.876 133 Q CB 0.276 29.070 28.738 0.094 0.000 0.935 133 Q HN 0.663 nan 8.270 nan 0.000 0.455 134 S N -0.848 115.012 115.700 0.266 0.000 2.556 134 S HA 0.413 4.883 4.470 -0.000 0.000 0.271 134 S C -1.002 173.603 174.600 0.008 0.000 1.135 134 S CA -1.207 57.132 58.200 0.231 0.000 0.858 134 S CB 2.014 65.274 63.200 0.099 0.000 1.114 134 S HN -0.036 nan 8.310 nan 0.000 0.468 135 K N 1.022 121.220 120.400 -0.337 0.000 2.524 135 K HA 0.054 4.374 4.320 -0.000 0.000 0.279 135 K C 0.294 176.761 176.600 -0.223 0.000 0.993 135 K CA 0.146 56.080 56.287 -0.589 0.000 1.030 135 K CB 0.384 32.513 32.500 -0.619 0.000 0.891 135 K HN 0.514 nan 8.250 nan 0.000 0.488 136 R N 3.586 123.992 120.500 -0.157 0.000 2.357 136 R HA 0.194 4.533 4.340 -0.000 0.000 0.296 136 R C -2.293 173.987 176.300 -0.033 0.000 1.052 136 R CA -1.712 54.358 56.100 -0.051 0.000 0.988 136 R CB 0.590 30.902 30.300 0.020 0.000 1.025 136 R HN 0.309 nan 8.270 nan 0.000 0.469 137 P HA 0.023 nan 4.420 nan 0.000 0.266 137 P C -0.929 176.392 177.300 0.035 0.000 1.195 137 P CA 0.051 63.160 63.100 0.015 0.000 0.768 137 P CB 0.945 32.653 31.700 0.014 0.000 0.838 138 T N -1.833 112.761 114.554 0.067 0.000 2.916 138 T HA 0.652 5.002 4.350 -0.000 0.000 0.292 138 T C 0.730 175.491 174.700 0.101 0.000 1.064 138 T CA -0.053 62.108 62.100 0.101 0.000 1.011 138 T CB 1.843 70.806 68.868 0.160 0.000 1.152 138 T HN 0.653 nan 8.240 nan 0.000 0.510 139 G N 0.591 109.456 108.800 0.109 0.000 2.278 139 G HA2 -0.125 3.834 3.960 -0.000 0.000 0.210 139 G HA3 -0.125 3.834 3.960 -0.000 0.000 0.210 139 G C 0.152 175.096 174.900 0.073 0.000 1.000 139 G CA 0.102 45.259 45.100 0.095 0.000 0.635 139 G HN 1.087 nan 8.290 nan 0.000 0.495 140 S N 0.759 116.489 115.700 0.049 0.000 2.664 140 S HA 0.648 5.117 4.470 -0.000 0.000 0.304 140 S C -0.195 174.408 174.600 0.005 0.000 1.099 140 S CA -0.767 57.453 58.200 0.035 0.000 1.003 140 S CB 1.249 64.460 63.200 0.020 0.000 1.092 140 S HN 0.352 nan 8.310 nan 0.000 0.525 141 N N 1.848 120.569 118.700 0.035 0.000 2.447 141 N HA 0.428 5.168 4.740 -0.000 0.000 0.263 141 N C -0.448 174.985 175.510 -0.128 0.000 1.226 141 N CA 0.142 53.207 53.050 0.026 0.000 0.906 141 N CB 0.489 39.074 38.487 0.163 0.000 1.060 141 N HN 0.716 nan 8.380 nan 0.000 0.468 142 A N 1.658 124.261 122.820 -0.361 0.000 2.413 142 A HA 0.785 5.105 4.320 -0.000 0.000 0.307 142 A C -0.372 176.968 177.584 -0.407 0.000 1.087 142 A CA -0.596 51.187 52.037 -0.425 0.000 0.750 142 A CB 1.348 19.955 19.000 -0.655 0.000 1.296 142 A HN 0.449 nan 8.150 nan 0.000 0.423 143 T N 1.527 115.974 114.554 -0.178 0.000 2.861 143 T HA 0.583 4.932 4.350 -0.000 0.000 0.287 143 T C -0.697 174.039 174.700 0.059 0.000 1.003 143 T CA -0.061 61.994 62.100 -0.074 0.000 0.977 143 T CB 0.788 69.630 68.868 -0.044 0.000 0.996 143 T HN 0.437 nan 8.240 nan 0.000 0.448 144 I N 2.859 123.493 120.570 0.106 0.000 2.382 144 I HA 0.248 4.417 4.170 -0.000 0.000 0.285 144 I C 0.125 176.317 176.117 0.126 0.000 1.007 144 I CA -0.667 60.730 61.300 0.161 0.000 1.142 144 I CB 1.633 39.742 38.000 0.181 0.000 1.289 144 I HN 0.540 nan 8.210 nan 0.000 0.453 145 T N 6.540 121.168 114.554 0.122 0.000 2.992 145 T HA 0.078 4.427 4.350 -0.000 0.000 0.299 145 T C 0.891 175.664 174.700 0.122 0.000 1.027 145 T CA -0.249 61.895 62.100 0.073 0.000 1.001 145 T CB -0.045 68.830 68.868 0.011 0.000 1.005 145 T HN 0.401 nan 8.240 nan 0.000 0.599 146 F N 3.621 123.535 119.950 -0.060 0.000 2.161 146 F HA -0.178 4.349 4.527 -0.000 0.000 0.300 146 F C 2.506 178.191 175.800 -0.190 0.000 1.089 146 F CA 1.824 59.751 58.000 -0.122 0.000 1.282 146 F CB -0.951 37.939 39.000 -0.184 0.000 1.010 146 F HN 0.580 nan 8.300 nan 0.000 0.485 147 T N -1.807 112.608 114.554 -0.231 0.000 2.699 147 T HA -0.308 4.042 4.350 -0.000 0.000 0.268 147 T C 1.822 176.319 174.700 -0.338 0.000 1.036 147 T CA 1.956 63.877 62.100 -0.298 0.000 1.147 147 T CB -1.250 67.558 68.868 -0.101 0.000 0.862 147 T HN 0.483 nan 8.240 nan 0.000 0.446 148 N N 0.778 119.300 118.700 -0.296 0.000 2.069 148 N HA -0.167 4.573 4.740 -0.000 0.000 0.191 148 N C 2.059 177.229 175.510 -0.566 0.000 1.031 148 N CA 1.448 54.275 53.050 -0.373 0.000 0.852 148 N CB -0.288 37.977 38.487 -0.371 0.000 1.018 148 N HN 0.545 nan 8.380 nan 0.000 0.423 149 H N 0.413 119.106 119.070 -0.628 0.000 2.321 149 H HA -0.047 4.509 4.556 -0.000 0.000 0.300 149 H C 2.397 176.905 175.328 -1.366 0.000 1.087 149 H CA 1.113 56.521 56.048 -1.067 0.000 1.319 149 H CB -0.436 28.595 29.762 -1.219 0.000 1.379 149 H HN 0.060 nan 8.280 nan 0.000 0.501 150 V N 2.147 121.401 119.914 -1.099 0.000 2.324 150 V HA -0.276 3.844 4.120 -0.000 0.000 0.250 150 V C 2.203 178.086 176.094 -0.350 0.000 1.060 150 V CA 1.824 63.681 62.300 -0.738 0.000 1.042 150 V CB -0.412 30.986 31.823 -0.708 0.000 0.650 150 V HN 0.460 nan 8.190 nan 0.000 0.450 151 N N 0.380 118.882 118.700 -0.331 0.000 2.106 151 N HA -0.098 4.642 4.740 -0.000 0.000 0.188 151 N C 1.937 177.366 175.510 -0.135 0.000 1.029 151 N CA 1.713 54.651 53.050 -0.187 0.000 0.848 151 N CB -0.519 37.866 38.487 -0.170 0.000 1.007 151 N HN 0.490 nan 8.380 nan 0.000 0.423 152 A N 0.864 123.578 122.820 -0.176 0.000 1.902 152 A HA -0.136 4.184 4.320 -0.000 0.000 0.217 152 A C 1.907 179.611 177.584 0.200 0.000 1.181 152 A CA 1.070 53.093 52.037 -0.023 0.000 0.623 152 A CB -0.875 18.084 19.000 -0.068 0.000 0.818 152 A HN 0.325 nan 8.150 nan 0.000 0.443 153 W N 0.273 121.528 121.300 -0.075 0.000 2.358 153 W HA -0.069 4.591 4.660 -0.001 0.000 0.303 153 W C 2.230 178.655 176.519 -0.156 0.000 1.208 153 W CA 1.029 58.280 57.345 -0.156 0.000 1.274 153 W CB -0.959 28.335 29.460 -0.276 0.000 1.138 153 W HN 0.332 nan 8.180 nan 0.000 0.515 154 K N 0.467 120.913 120.400 0.078 0.000 2.032 154 K HA -0.192 4.128 4.320 -0.000 0.000 0.209 154 K C 2.209 178.791 176.600 -0.031 0.000 1.048 154 K CA 2.244 58.534 56.287 0.005 0.000 0.927 154 K CB -0.615 31.874 32.500 -0.019 0.000 0.712 154 K HN 0.103 nan 8.250 nan 0.000 0.441 155 S N 0.015 115.675 115.700 -0.068 0.000 2.469 155 S HA -0.146 4.323 4.470 -0.000 0.000 0.238 155 S C 0.958 175.356 174.600 -0.336 0.000 0.998 155 S CA 1.055 59.136 58.200 -0.199 0.000 0.957 155 S CB -0.321 62.718 63.200 -0.268 0.000 0.764 155 S HN 0.380 nan 8.310 nan 0.000 0.514 156 H N 0.287 119.322 119.070 -0.059 0.000 2.486 156 H HA 0.481 5.036 4.556 -0.000 0.000 0.284 156 H C 1.355 176.627 175.328 -0.093 0.000 1.103 156 H CA -0.016 55.984 56.048 -0.080 0.000 1.089 156 H CB 0.234 29.932 29.762 -0.107 0.000 1.603 156 H HN 0.456 nan 8.280 nan 0.000 0.557 157 G N 1.115 109.907 108.800 -0.014 0.000 2.198 157 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.260 157 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.260 157 G C 0.145 175.010 174.900 -0.059 0.000 1.025 157 G CA 0.151 45.236 45.100 -0.025 0.000 0.769 157 G HN 0.358 nan 8.290 nan 0.000 0.507 158 M N 0.974 120.484 119.600 -0.150 0.000 2.385 158 M HA 0.316 4.795 4.480 -0.000 0.000 0.346 158 M C -0.030 176.134 176.300 -0.226 0.000 1.180 158 M CA -0.345 54.694 55.300 -0.435 0.000 1.154 158 M CB 0.610 32.567 32.600 -1.071 0.000 1.251 158 M HN 0.219 nan 8.290 nan 0.000 0.430 159 N N 1.988 120.722 118.700 0.057 0.000 2.479 159 N HA 0.586 5.326 4.740 -0.000 0.000 0.285 159 N C -0.909 174.762 175.510 0.268 0.000 1.075 159 N CA -0.459 52.670 53.050 0.131 0.000 0.967 159 N CB 1.407 39.941 38.487 0.079 0.000 1.137 159 N HN 0.457 nan 8.380 nan 0.000 0.472 160 L N 0.418 121.765 121.223 0.207 0.000 2.469 160 L HA 0.535 4.875 4.340 -0.000 0.000 0.253 160 L C 1.436 178.261 176.870 -0.075 0.000 1.143 160 L CA -0.634 54.247 54.840 0.068 0.000 0.804 160 L CB 0.598 42.664 42.059 0.011 0.000 1.214 160 L HN 0.549 nan 8.230 nan 0.000 0.476 161 G N -0.896 107.739 108.800 -0.276 0.000 2.588 161 G HA2 0.304 4.263 3.960 -0.000 0.000 0.281 161 G HA3 0.304 4.263 3.960 -0.000 0.000 0.281 161 G C 0.635 175.387 174.900 -0.248 0.000 1.236 161 G CA 0.212 45.157 45.100 -0.258 0.000 0.969 161 G HN 0.703 nan 8.290 nan 0.000 0.504 162 S N -1.919 113.709 115.700 -0.119 0.000 2.497 162 S HA 0.071 4.541 4.470 -0.000 0.000 0.218 162 S C 0.719 175.374 174.600 0.092 0.000 1.023 162 S CA -0.131 58.102 58.200 0.055 0.000 0.913 162 S CB -0.099 63.138 63.200 0.061 0.000 0.800 162 S HN 0.599 nan 8.310 nan 0.000 0.505 163 N N 0.006 118.659 118.700 -0.079 0.000 2.425 163 N HA 0.277 5.017 4.740 -0.000 0.000 0.268 163 N C -1.952 173.467 175.510 -0.152 0.000 0.991 163 N CA -0.635 52.406 53.050 -0.016 0.000 0.931 163 N CB 0.818 39.276 38.487 -0.048 0.000 1.130 163 N HN 0.262 nan 8.380 nan 0.000 0.493 164 W N 3.159 124.442 121.300 -0.028 0.000 2.478 164 W HA 0.585 5.245 4.660 -0.001 0.000 0.318 164 W C 0.249 176.736 176.519 -0.053 0.000 1.062 164 W CA -0.283 57.046 57.345 -0.027 0.000 1.210 164 W CB 1.466 30.915 29.460 -0.018 0.000 1.325 164 W HN 0.496 nan 8.180 nan 0.000 0.496 165 A N 2.984 125.828 122.820 0.040 0.000 3.444 165 A HA 0.697 5.017 4.320 -0.000 0.000 0.189 165 A C -0.894 176.659 177.584 -0.052 0.000 1.542 165 A CA -0.553 51.445 52.037 -0.064 0.000 0.867 165 A CB -0.402 18.458 19.000 -0.233 0.000 1.712 165 A HN 0.621 nan 8.150 nan 0.000 0.556 166 Y N -0.924 119.260 120.300 -0.192 0.000 2.385 166 Y HA 0.495 5.044 4.550 -0.000 0.000 0.346 166 Y C 0.092 175.927 175.900 -0.108 0.000 1.270 166 Y CA -0.032 57.888 58.100 -0.301 0.000 1.472 166 Y CB 0.355 38.353 38.460 -0.771 0.000 1.354 166 Y HN 0.672 nan 8.280 nan 0.000 0.611 167 Q N 2.749 122.692 119.800 0.238 0.000 2.406 167 Q HA 0.574 4.913 4.340 -0.000 0.000 0.244 167 Q C -2.170 174.032 176.000 0.336 0.000 0.884 167 Q CA -0.741 55.194 55.803 0.220 0.000 0.813 167 Q CB 1.733 30.634 28.738 0.272 0.000 1.368 167 Q HN 0.953 nan 8.270 nan 0.000 0.439 168 V N 0.843 120.903 119.914 0.243 0.000 3.040 168 V HA 0.726 4.845 4.120 -0.000 0.000 0.312 168 V C -0.776 175.416 176.094 0.163 0.000 1.115 168 V CA -1.188 61.233 62.300 0.202 0.000 0.998 168 V CB 2.021 33.954 31.823 0.184 0.000 1.042 168 V HN 0.858 nan 8.190 nan 0.000 0.433 169 M N 3.715 123.396 119.600 0.135 0.000 2.077 169 M HA 0.775 5.255 4.480 -0.000 0.000 0.348 169 M C -0.057 176.344 176.300 0.169 0.000 1.252 169 M CA -0.258 55.104 55.300 0.104 0.000 1.096 169 M CB -0.177 32.457 32.600 0.056 0.000 1.568 169 M HN 1.219 nan 8.290 nan 0.000 0.456 170 A N 3.420 126.322 122.820 0.137 0.000 2.337 170 A HA 0.838 5.158 4.320 -0.000 0.000 0.331 170 A C -0.475 177.236 177.584 0.212 0.000 1.137 170 A CA -0.636 51.486 52.037 0.141 0.000 0.807 170 A CB 0.889 19.935 19.000 0.076 0.000 1.250 170 A HN 0.673 nan 8.150 nan 0.000 0.468 171 T N 1.680 116.398 114.554 0.273 0.000 2.758 171 T HA 0.460 4.810 4.350 -0.000 0.000 0.285 171 T C -0.416 174.286 174.700 0.003 0.000 0.981 171 T CA -0.101 62.185 62.100 0.309 0.000 0.965 171 T CB 0.787 69.984 68.868 0.548 0.000 0.927 171 T HN 0.707 nan 8.240 nan 0.000 0.448 172 E N 2.211 122.353 120.200 -0.096 0.000 2.171 172 E HA 0.632 4.981 4.350 -0.000 0.000 0.271 172 E C -0.309 175.859 176.600 -0.720 0.000 0.916 172 E CA -0.709 55.424 56.400 -0.444 0.000 0.774 172 E CB 0.979 30.601 29.700 -0.130 0.000 1.128 172 E HN 0.733 nan 8.360 nan 0.000 0.403 173 G N 3.050 110.972 108.800 -1.462 0.000 2.524 173 G HA2 0.585 4.545 3.960 -0.000 0.000 0.310 173 G HA3 0.585 4.545 3.960 -0.000 0.000 0.310 173 G C -1.766 172.845 174.900 -0.482 0.000 1.279 173 G CA -0.696 43.770 45.100 -1.057 0.000 0.974 173 G HN 0.538 nan 8.290 nan 0.000 0.484 174 Y N -1.009 119.147 120.300 -0.240 0.000 2.581 174 Y HA 0.516 5.066 4.550 -0.000 0.000 0.337 174 Y C 0.300 176.226 175.900 0.044 0.000 1.108 174 Y CA -1.437 56.610 58.100 -0.089 0.000 1.033 174 Y CB 1.198 39.589 38.460 -0.114 0.000 1.318 174 Y HN 0.549 nan 8.280 nan 0.000 0.459 175 Q N 1.113 121.039 119.800 0.211 0.000 2.395 175 Q HA -0.202 4.138 4.340 -0.000 0.000 0.326 175 Q C -0.445 175.614 176.000 0.098 0.000 1.302 175 Q CA 1.534 57.427 55.803 0.150 0.000 0.949 175 Q CB -1.895 26.950 28.738 0.178 0.000 1.204 175 Q HN 0.973 nan 8.270 nan 0.000 0.444 176 S N -2.886 112.927 115.700 0.188 0.000 2.752 176 S HA 0.794 5.264 4.470 -0.000 0.000 0.284 176 S C -0.567 174.220 174.600 0.311 0.000 1.189 176 S CA -0.600 57.730 58.200 0.217 0.000 0.835 176 S CB 2.538 65.869 63.200 0.218 0.000 1.192 176 S HN 0.082 nan 8.310 nan 0.000 0.506 177 S N -1.157 114.546 115.700 0.006 0.000 2.634 177 S HA 1.025 5.495 4.470 -0.000 0.000 0.296 177 S C -0.073 173.812 174.600 -1.193 0.000 1.104 177 S CA -0.170 57.732 58.200 -0.496 0.000 0.920 177 S CB 1.462 64.481 63.200 -0.302 0.000 1.111 177 S HN 1.598 nan 8.310 nan 0.000 0.493 178 G N 0.332 107.905 108.800 -2.044 0.000 2.328 178 G HA2 0.514 4.474 3.960 -0.000 0.000 0.295 178 G HA3 0.514 4.474 3.960 -0.000 0.000 0.295 178 G C -1.762 172.209 174.900 -1.548 0.000 1.413 178 G CA -0.553 43.356 45.100 -1.986 0.000 0.817 178 G HN 0.674 nan 8.290 nan 0.000 0.546 179 S N -1.041 114.185 115.700 -0.790 0.000 2.570 179 S HA 0.901 5.370 4.470 -0.000 0.000 0.286 179 S C -0.665 173.998 174.600 0.105 0.000 1.099 179 S CA -0.595 57.491 58.200 -0.189 0.000 0.913 179 S CB 1.959 65.082 63.200 -0.129 0.000 1.085 179 S HN 1.005 nan 8.310 nan 0.000 0.480 180 S N 1.658 117.551 115.700 0.323 0.000 2.536 180 S HA 0.626 5.096 4.470 -0.000 0.000 0.271 180 S C -1.869 172.880 174.600 0.248 0.000 1.134 180 S CA -0.700 57.755 58.200 0.424 0.000 0.897 180 S CB 1.007 64.599 63.200 0.653 0.000 1.094 180 S HN 0.660 nan 8.310 nan 0.000 0.473 181 N N 3.211 122.014 118.700 0.173 0.000 2.533 181 N HA 0.461 5.201 4.740 -0.000 0.000 0.289 181 N C -1.851 173.649 175.510 -0.017 0.000 1.103 181 N CA -0.148 52.930 53.050 0.047 0.000 0.877 181 N CB 1.716 40.247 38.487 0.073 0.000 1.419 181 N HN 0.383 nan 8.380 nan 0.000 0.517 182 V N 1.981 121.732 119.914 -0.272 0.000 2.656 182 V HA 0.562 4.681 4.120 -0.000 0.000 0.307 182 V C 0.006 176.038 176.094 -0.103 0.000 1.051 182 V CA -0.550 61.620 62.300 -0.217 0.000 0.893 182 V CB 1.981 33.540 31.823 -0.440 0.000 0.999 182 V HN 0.555 nan 8.190 nan 0.000 0.426 183 T N 3.658 118.312 114.554 0.168 0.000 2.786 183 T HA 0.633 4.982 4.350 -0.000 0.000 0.283 183 T C -0.481 174.523 174.700 0.506 0.000 0.992 183 T CA -0.353 61.925 62.100 0.296 0.000 0.954 183 T CB 1.532 70.573 68.868 0.287 0.000 0.934 183 T HN 0.386 nan 8.240 nan 0.000 0.440 184 V N 4.637 124.831 119.914 0.467 0.000 2.581 184 V HA 0.851 4.971 4.120 -0.000 0.000 0.303 184 V C -0.639 175.809 176.094 0.590 0.000 1.041 184 V CA -0.814 61.736 62.300 0.417 0.000 0.907 184 V CB 1.345 33.295 31.823 0.211 0.000 0.994 184 V HN 1.046 nan 8.190 nan 0.000 0.442 185 W N 0.000 121.448 121.300 0.247 0.000 2.388 185 W HA 0.000 4.660 4.660 -0.001 0.000 0.303 185 W CA 0.000 57.525 57.345 0.300 0.000 1.226 185 W CB 0.000 29.578 29.460 0.197 0.000 1.126 185 W HN 0.000 nan 8.180 nan 0.000 0.535