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 1hnf_1_A DATA FIRST_RESID 4 DATA SEQUENCE TNALETWGAL GQDINLDIPS FQMSDDIDDI KWEKTSDKKK IAQFRKEKET DATA SEQUENCE FKEKDTYKLF KNGTLKIKHL KTDDQDIYKV SIYDTKGKNV LEKIFDLKIQ DATA SEQUENCE ERVSKPKISW TcINTTLTcE VMNGTDPELN LYQDGKHLKL SQRVITHKWT DATA SEQUENCE TSLSAKFKcT AGNKVSKESS VEPVScPEK 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 4 T HA 0.000 nan 4.350 nan 0.000 0.228 4 T C 0.000 174.683 174.700 -0.029 0.000 1.109 4 T CA 0.000 62.089 62.100 -0.018 0.000 1.349 4 T CB 0.000 68.858 68.868 -0.016 0.000 0.612 5 N N -0.065 118.616 118.700 -0.032 0.000 2.753 5 N HA -0.175 4.568 4.740 0.005 0.000 0.251 5 N C 0.025 175.492 175.510 -0.072 0.000 1.097 5 N CA 1.013 54.035 53.050 -0.047 0.000 0.786 5 N CB -1.785 36.671 38.487 -0.051 0.000 1.137 5 N HN 0.836 nan 8.380 nan 0.000 0.566 6 A N 0.350 123.132 122.820 -0.063 0.000 2.304 6 A HA 0.642 4.964 4.320 0.005 0.000 0.301 6 A C 0.220 177.753 177.584 -0.086 0.000 1.132 6 A CA -0.654 51.331 52.037 -0.086 0.000 0.819 6 A CB 1.031 20.009 19.000 -0.037 0.000 1.094 6 A HN 0.352 nan 8.150 nan 0.000 0.492 7 L N 1.638 122.774 121.223 -0.145 0.000 2.295 7 L HA 0.285 4.628 4.340 0.005 0.000 0.288 7 L C 0.537 177.412 176.870 0.008 0.000 1.079 7 L CA -0.024 54.764 54.840 -0.086 0.000 0.830 7 L CB 0.217 42.177 42.059 -0.165 0.000 1.200 7 L HN 0.812 nan 8.230 nan 0.000 0.438 8 E N 3.234 123.441 120.200 0.011 0.000 2.452 8 E HA 0.159 4.511 4.350 0.005 0.000 0.261 8 E C -0.961 175.625 176.600 -0.024 0.000 0.987 8 E CA 0.258 56.642 56.400 -0.027 0.000 0.926 8 E CB 0.493 30.192 29.700 -0.002 0.000 0.934 8 E HN 0.724 nan 8.360 nan 0.000 0.452 9 T N 4.264 118.713 114.554 -0.175 0.000 2.952 9 T HA 0.320 4.673 4.350 0.005 0.000 0.305 9 T C -1.458 172.994 174.700 -0.413 0.000 1.064 9 T CA -0.574 61.451 62.100 -0.126 0.000 1.008 9 T CB 0.446 69.319 68.868 0.010 0.000 1.078 9 T HN 0.425 nan 8.240 nan 0.000 0.459 10 W N 1.225 122.554 121.300 0.048 0.000 2.520 10 W HA 0.682 5.345 4.660 0.006 0.000 0.323 10 W C 0.549 177.072 176.519 0.007 0.000 1.062 10 W CA -0.345 57.018 57.345 0.029 0.000 1.215 10 W CB 1.772 31.248 29.460 0.026 0.000 1.340 10 W HN 0.939 nan 8.180 nan 0.000 0.516 11 G N 0.438 109.361 108.800 0.204 0.000 2.619 11 G HA2 0.731 4.694 3.960 0.005 0.000 0.296 11 G HA3 0.731 4.694 3.960 0.005 0.000 0.296 11 G C -1.832 173.133 174.900 0.108 0.000 1.334 11 G CA -1.048 44.109 45.100 0.095 0.000 0.934 11 G HN 0.634 nan 8.290 nan 0.000 0.476 12 A N 0.748 123.594 122.820 0.044 0.000 2.288 12 A HA 0.627 4.950 4.320 0.005 0.000 0.320 12 A C -0.094 177.476 177.584 -0.023 0.000 1.217 12 A CA -0.597 51.455 52.037 0.025 0.000 0.840 12 A CB 1.082 20.085 19.000 0.006 0.000 1.179 12 A HN 1.236 nan 8.150 nan 0.000 0.504 13 L N 3.363 124.581 121.223 -0.008 0.000 2.628 13 L HA 0.371 4.713 4.340 0.005 0.000 0.274 13 L C 1.281 178.082 176.870 -0.113 0.000 1.209 13 L CA 2.398 57.216 54.840 -0.037 0.000 0.930 13 L CB 0.056 42.114 42.059 -0.003 0.000 1.183 13 L HN 1.529 nan 8.230 nan 0.000 0.492 14 G N 2.060 110.722 108.800 -0.229 0.000 2.232 14 G HA2 -0.197 3.765 3.960 0.005 0.000 0.226 14 G HA3 -0.197 3.765 3.960 0.005 0.000 0.226 14 G C 0.298 174.872 174.900 -0.543 0.000 0.996 14 G CA 0.087 44.860 45.100 -0.544 0.000 0.626 14 G HN 0.626 nan 8.290 nan 0.000 0.509 15 Q N 0.973 120.618 119.800 -0.258 0.000 2.194 15 Q HA 0.606 4.949 4.340 0.005 0.000 0.245 15 Q C -0.461 175.463 176.000 -0.126 0.000 0.993 15 Q CA -0.521 55.184 55.803 -0.163 0.000 0.930 15 Q CB 0.853 29.539 28.738 -0.088 0.000 1.238 15 Q HN 0.375 nan 8.270 nan 0.000 0.486 16 D N 0.139 120.490 120.400 -0.082 0.000 2.388 16 D HA 0.617 5.260 4.640 0.005 0.000 0.254 16 D C -0.277 175.979 176.300 -0.075 0.000 1.111 16 D CA -0.364 53.591 54.000 -0.074 0.000 0.993 16 D CB 1.384 42.156 40.800 -0.047 0.000 1.118 16 D HN 0.365 nan 8.370 nan 0.000 0.502 17 I N -0.118 120.389 120.570 -0.104 0.000 3.006 17 I HA 0.304 4.477 4.170 0.005 0.000 0.306 17 I C -1.777 174.242 176.117 -0.162 0.000 1.250 17 I CA -0.695 60.537 61.300 -0.113 0.000 0.996 17 I CB 2.090 40.017 38.000 -0.121 0.000 1.261 17 I HN 0.051 nan 8.210 nan 0.000 0.442 18 N N 6.018 124.632 118.700 -0.143 0.000 2.354 18 N HA 0.568 5.311 4.740 0.005 0.000 0.287 18 N C -1.565 173.799 175.510 -0.243 0.000 1.016 18 N CA -0.320 52.627 53.050 -0.171 0.000 0.871 18 N CB 2.210 40.670 38.487 -0.045 0.000 1.299 18 N HN 0.415 nan 8.380 nan 0.000 0.482 19 L N 2.118 123.092 121.223 -0.415 0.000 2.276 19 L HA 0.488 4.831 4.340 0.005 0.000 0.286 19 L C -0.340 176.370 176.870 -0.267 0.000 1.024 19 L CA -0.591 53.888 54.840 -0.603 0.000 0.826 19 L CB 0.876 42.296 42.059 -1.065 0.000 1.211 19 L HN 0.311 nan 8.230 nan 0.000 0.422 20 D N 4.819 125.197 120.400 -0.037 0.000 2.269 20 D HA 0.491 5.134 4.640 0.005 0.000 0.244 20 D C -0.360 176.146 176.300 0.343 0.000 0.992 20 D CA -0.353 53.750 54.000 0.171 0.000 0.894 20 D CB 3.271 44.161 40.800 0.151 0.000 1.248 20 D HN 0.308 nan 8.370 nan 0.000 0.468 21 I N -0.936 119.831 120.570 0.329 0.000 2.464 21 I HA 0.279 4.452 4.170 0.005 0.000 0.277 21 I C -2.516 173.757 176.117 0.259 0.000 1.040 21 I CA -2.286 59.203 61.300 0.316 0.000 1.153 21 I CB 1.291 39.453 38.000 0.270 0.000 1.274 21 I HN -0.075 nan 8.210 nan 0.000 0.469 22 P HA -0.052 nan 4.420 nan 0.000 0.222 22 P C 1.693 179.072 177.300 0.132 0.000 1.153 22 P CA 0.891 64.075 63.100 0.140 0.000 0.798 22 P CB 0.379 32.145 31.700 0.109 0.000 0.796 23 S N -1.911 113.873 115.700 0.139 0.000 2.584 23 S HA -0.069 4.403 4.470 0.005 0.000 0.240 23 S C 0.488 175.207 174.600 0.198 0.000 0.975 23 S CA 0.246 58.519 58.200 0.120 0.000 0.949 23 S CB -0.853 62.394 63.200 0.078 0.000 0.761 23 S HN -0.046 nan 8.310 nan 0.000 0.536 24 F N 1.294 121.259 119.950 0.026 0.000 2.541 24 F HA 0.721 5.249 4.527 0.002 0.000 0.331 24 F C -0.489 175.323 175.800 0.021 0.000 1.057 24 F CA -1.301 56.710 58.000 0.018 0.000 0.975 24 F CB 1.835 40.849 39.000 0.022 0.000 1.246 24 F HN 0.026 nan 8.300 nan 0.000 0.484 25 Q N 4.706 124.006 119.800 -0.833 0.000 2.487 25 Q HA 0.268 4.611 4.340 0.005 0.000 0.234 25 Q C -1.358 173.990 176.000 -1.086 0.000 0.828 25 Q CA -0.312 55.054 55.803 -0.728 0.000 0.907 25 Q CB 0.996 29.567 28.738 -0.279 0.000 1.462 25 Q HN 0.816 nan 8.270 nan 0.000 0.442 26 M N 2.018 120.944 119.600 -1.124 0.000 2.198 26 M HA 0.368 4.851 4.480 0.005 0.000 0.292 26 M C -0.065 176.093 176.300 -0.236 0.000 1.150 26 M CA 1.216 56.137 55.300 -0.633 0.000 1.168 26 M CB 0.441 32.857 32.600 -0.307 0.000 1.388 26 M HN 1.036 nan 8.290 nan 0.000 0.447 27 S N -0.063 115.608 115.700 -0.049 0.000 2.680 27 S HA 0.171 4.644 4.470 0.005 0.000 0.276 27 S C -0.061 174.581 174.600 0.069 0.000 1.189 27 S CA -0.435 57.769 58.200 0.005 0.000 0.909 27 S CB 0.693 63.900 63.200 0.012 0.000 1.227 27 S HN 0.693 nan 8.310 nan 0.000 0.501 28 D N 0.566 121.006 120.400 0.067 0.000 2.110 28 D HA 0.001 4.644 4.640 0.005 0.000 0.202 28 D C 1.338 177.703 176.300 0.107 0.000 0.975 28 D CA 1.625 55.675 54.000 0.085 0.000 0.839 28 D CB -0.418 40.418 40.800 0.060 0.000 0.996 28 D HN 0.501 nan 8.370 nan 0.000 0.464 29 D N -0.387 120.071 120.400 0.096 0.000 2.239 29 D HA -0.122 4.521 4.640 0.005 0.000 0.202 29 D C 0.179 176.559 176.300 0.134 0.000 0.993 29 D CA 0.308 54.368 54.000 0.101 0.000 0.874 29 D CB -0.136 40.717 40.800 0.088 0.000 0.922 29 D HN 0.215 nan 8.370 nan 0.000 0.464 30 I N 1.213 121.890 120.570 0.180 0.000 2.581 30 I HA -0.045 4.128 4.170 0.005 0.000 0.285 30 I C 1.324 177.594 176.117 0.255 0.000 1.129 30 I CA 0.495 61.936 61.300 0.235 0.000 1.397 30 I CB 0.599 38.786 38.000 0.312 0.000 1.399 30 I HN -0.071 nan 8.210 nan 0.000 0.537 31 D N 3.855 124.375 120.400 0.200 0.000 2.380 31 D HA -0.012 4.631 4.640 0.005 0.000 0.212 31 D C -0.012 176.345 176.300 0.096 0.000 1.021 31 D CA 0.492 54.568 54.000 0.127 0.000 0.884 31 D CB 0.635 41.480 40.800 0.075 0.000 1.001 31 D HN 0.618 nan 8.370 nan 0.000 0.506 32 D N -0.748 119.770 120.400 0.197 0.000 2.886 32 D HA 0.315 4.957 4.640 0.005 0.000 0.216 32 D C -1.594 174.857 176.300 0.251 0.000 1.256 32 D CA -0.484 53.633 54.000 0.194 0.000 0.844 32 D CB 1.309 42.209 40.800 0.167 0.000 1.669 32 D HN 0.001 nan 8.370 nan 0.000 0.513 33 I N 3.183 123.915 120.570 0.269 0.000 2.439 33 I HA 0.321 4.494 4.170 0.005 0.000 0.283 33 I C -0.387 175.794 176.117 0.106 0.000 1.023 33 I CA -0.730 60.644 61.300 0.122 0.000 1.100 33 I CB 1.562 39.675 38.000 0.188 0.000 1.238 33 I HN 0.120 nan 8.210 nan 0.000 0.445 34 K N 6.097 126.484 120.400 -0.023 0.000 2.292 34 K HA 0.427 4.750 4.320 0.005 0.000 0.257 34 K C -1.949 174.580 176.600 -0.118 0.000 0.940 34 K CA -0.550 55.754 56.287 0.029 0.000 0.811 34 K CB 1.764 34.317 32.500 0.088 0.000 1.120 34 K HN 0.462 nan 8.250 nan 0.000 0.428 35 W N 2.790 124.115 121.300 0.041 0.000 2.475 35 W HA 0.311 4.972 4.660 0.002 0.000 0.317 35 W C -0.050 176.480 176.519 0.019 0.000 1.046 35 W CA -0.378 56.979 57.345 0.020 0.000 1.215 35 W CB 1.575 31.016 29.460 -0.032 0.000 1.335 35 W HN 0.539 nan 8.180 nan 0.000 0.471 36 E N 2.645 123.013 120.200 0.280 0.000 2.343 36 E HA 0.331 4.684 4.350 0.005 0.000 0.270 36 E C -1.357 175.316 176.600 0.122 0.000 0.895 36 E CA -0.977 55.517 56.400 0.156 0.000 0.767 36 E CB 1.793 31.539 29.700 0.076 0.000 1.248 36 E HN 0.307 nan 8.360 nan 0.000 0.440 37 K N 2.650 123.047 120.400 -0.005 0.000 2.404 37 K HA 0.215 4.537 4.320 0.005 0.000 0.257 37 K C 0.479 176.984 176.600 -0.158 0.000 1.026 37 K CA -0.153 56.012 56.287 -0.203 0.000 0.951 37 K CB 0.959 33.352 32.500 -0.179 0.000 1.203 37 K HN 0.595 nan 8.250 nan 0.000 0.446 38 T N 1.293 115.747 114.554 -0.167 0.000 2.527 38 T HA -0.247 4.106 4.350 0.005 0.000 0.258 38 T C 1.555 176.209 174.700 -0.077 0.000 1.175 38 T CA 2.470 64.511 62.100 -0.099 0.000 1.168 38 T CB -0.173 68.641 68.868 -0.091 0.000 0.860 38 T HN 0.642 nan 8.240 nan 0.000 0.429 39 S N 1.031 116.677 115.700 -0.091 0.000 2.365 39 S HA -0.147 4.326 4.470 0.005 0.000 0.225 39 S C 1.703 176.281 174.600 -0.036 0.000 1.039 39 S CA 1.454 59.620 58.200 -0.055 0.000 1.033 39 S CB -0.392 62.777 63.200 -0.052 0.000 0.887 39 S HN 0.539 nan 8.310 nan 0.000 0.447 40 D N 0.469 120.846 120.400 -0.037 0.000 2.340 40 D HA 0.084 4.727 4.640 0.005 0.000 0.220 40 D C -0.251 176.044 176.300 -0.008 0.000 1.039 40 D CA 0.143 54.135 54.000 -0.013 0.000 0.866 40 D CB 0.075 40.876 40.800 0.002 0.000 0.913 40 D HN 0.317 nan 8.370 nan 0.000 0.523 41 K N 1.139 121.528 120.400 -0.019 0.000 5.230 41 K HA -0.233 4.090 4.320 0.005 0.000 0.331 41 K C -0.260 176.343 176.600 0.004 0.000 0.863 41 K CA 0.606 56.887 56.287 -0.010 0.000 1.030 41 K CB -0.738 31.756 32.500 -0.009 0.000 1.845 41 K HN 0.212 nan 8.250 nan 0.000 0.404 42 K N 1.869 122.277 120.400 0.013 0.000 2.569 42 K HA 0.173 4.496 4.320 0.005 0.000 0.259 42 K C -1.359 175.279 176.600 0.062 0.000 0.932 42 K CA -1.079 55.232 56.287 0.039 0.000 0.833 42 K CB 1.140 33.669 32.500 0.048 0.000 1.340 42 K HN 0.233 nan 8.250 nan 0.000 0.429 43 K N 5.787 126.248 120.400 0.101 0.000 2.285 43 K HA 0.226 4.549 4.320 0.005 0.000 0.286 43 K C 0.933 177.667 176.600 0.223 0.000 1.072 43 K CA -0.494 55.890 56.287 0.161 0.000 0.913 43 K CB 0.545 33.146 32.500 0.168 0.000 1.067 43 K HN 0.709 nan 8.250 nan 0.000 0.479 44 I N -0.750 119.840 120.570 0.033 0.000 2.876 44 I HA 0.169 4.341 4.170 0.005 0.000 0.264 44 I C 0.405 176.309 176.117 -0.355 0.000 1.204 44 I CA -0.122 60.993 61.300 -0.309 0.000 1.485 44 I CB 0.218 37.742 38.000 -0.793 0.000 1.103 44 I HN 0.600 nan 8.210 nan 0.000 0.446 45 A N 0.610 123.403 122.820 -0.044 0.000 2.594 45 A HA 0.699 5.022 4.320 0.005 0.000 0.296 45 A C -1.194 176.564 177.584 0.289 0.000 1.061 45 A CA -0.449 51.595 52.037 0.011 0.000 0.689 45 A CB 1.491 20.437 19.000 -0.090 0.000 1.280 45 A HN 0.337 nan 8.150 nan 0.000 0.406 46 Q N 0.447 120.452 119.800 0.342 0.000 2.320 46 Q HA 0.556 4.899 4.340 0.005 0.000 0.272 46 Q C -2.219 173.976 176.000 0.325 0.000 1.023 46 Q CA -0.609 55.397 55.803 0.338 0.000 0.855 46 Q CB 1.836 30.763 28.738 0.315 0.000 1.367 46 Q HN 1.054 nan 8.270 nan 0.000 0.406 47 F N 3.912 123.961 119.950 0.164 0.000 2.300 47 F HA 0.479 5.016 4.527 0.016 0.000 0.364 47 F C -0.389 175.482 175.800 0.119 0.000 1.090 47 F CA -0.663 57.421 58.000 0.140 0.000 1.200 47 F CB 0.585 39.669 39.000 0.140 0.000 1.493 47 F HN 0.489 nan 8.300 nan 0.000 0.518 48 R N 5.158 125.453 120.500 -0.342 0.000 4.390 48 R HA 0.247 4.590 4.340 0.005 0.000 0.229 48 R C 0.039 176.010 176.300 -0.548 0.000 1.674 48 R CA 0.068 55.966 56.100 -0.336 0.000 1.526 48 R CB -0.797 29.419 30.300 -0.139 0.000 1.418 48 R HN 0.530 nan 8.270 nan 0.000 0.790 49 K N 0.283 119.997 120.400 -1.144 0.000 1.226 49 K HA -0.192 4.131 4.320 0.005 0.000 0.750 49 K C 0.626 176.912 176.600 -0.524 0.000 1.872 49 K CA 1.336 57.130 56.287 -0.822 0.000 1.268 49 K CB -0.286 32.049 32.500 -0.275 0.000 2.312 49 K HN 0.580 nan 8.250 nan 0.000 0.456 50 E N 1.909 122.023 120.200 -0.143 0.000 2.463 50 E HA -0.150 4.203 4.350 0.005 0.000 0.201 50 E C 0.985 177.564 176.600 -0.035 0.000 1.045 50 E CA 1.488 57.883 56.400 -0.007 0.000 0.872 50 E CB -0.207 29.528 29.700 0.058 0.000 0.797 50 E HN 0.506 nan 8.360 nan 0.000 0.538 51 K N 0.123 120.471 120.400 -0.086 0.000 2.286 51 K HA -0.081 4.242 4.320 0.005 0.000 0.203 51 K C 0.500 177.078 176.600 -0.035 0.000 1.045 51 K CA 0.970 57.222 56.287 -0.059 0.000 0.935 51 K CB 0.017 32.469 32.500 -0.081 0.000 0.737 51 K HN 0.051 nan 8.250 nan 0.000 0.460 52 E N -0.909 119.267 120.200 -0.040 0.000 2.605 52 E HA 0.022 4.375 4.350 0.005 0.000 0.289 52 E C -1.715 174.918 176.600 0.055 0.000 1.196 52 E CA -0.130 56.284 56.400 0.023 0.000 0.941 52 E CB 1.108 30.833 29.700 0.043 0.000 1.124 52 E HN -0.098 nan 8.360 nan 0.000 0.442 53 T N 3.037 117.664 114.554 0.121 0.000 2.947 53 T HA 0.391 4.743 4.350 0.005 0.000 0.337 53 T C -0.286 174.519 174.700 0.174 0.000 1.139 53 T CA -0.395 61.809 62.100 0.173 0.000 0.992 53 T CB -0.410 68.568 68.868 0.184 0.000 1.043 53 T HN 0.267 nan 8.240 nan 0.000 0.498 54 F N 3.716 123.707 119.950 0.069 0.000 2.396 54 F HA 0.586 5.113 4.527 -0.000 0.000 0.343 54 F C -0.025 175.814 175.800 0.066 0.000 1.104 54 F CA -0.656 57.377 58.000 0.056 0.000 1.161 54 F CB 0.556 39.578 39.000 0.037 0.000 1.146 54 F HN 0.270 nan 8.300 nan 0.000 0.522 55 K N 5.536 125.338 120.400 -0.995 0.000 2.535 55 K HA 0.106 4.429 4.320 0.005 0.000 0.250 55 K C 0.264 176.372 176.600 -0.819 0.000 0.948 55 K CA -0.730 55.102 56.287 -0.759 0.000 0.796 55 K CB 2.112 34.462 32.500 -0.250 0.000 1.216 55 K HN 0.679 nan 8.250 nan 0.000 0.432 56 E N 1.882 121.722 120.200 -0.601 0.000 2.268 56 E HA -0.093 4.259 4.350 0.005 0.000 0.195 56 E C -0.271 176.348 176.600 0.032 0.000 0.995 56 E CA 1.369 57.667 56.400 -0.170 0.000 0.836 56 E CB 0.416 30.140 29.700 0.041 0.000 0.763 56 E HN 0.373 nan 8.360 nan 0.000 0.491 57 K N -1.237 119.215 120.400 0.086 0.000 2.711 57 K HA -0.009 4.314 4.320 0.005 0.000 0.294 57 K C -0.650 175.934 176.600 -0.028 0.000 1.037 57 K CA 0.112 56.414 56.287 0.024 0.000 0.858 57 K CB 0.788 33.291 32.500 0.004 0.000 1.521 57 K HN -0.176 nan 8.250 nan 0.000 0.386 58 D N -0.654 119.705 120.400 -0.069 0.000 2.264 58 D HA -0.110 4.533 4.640 0.005 0.000 0.208 58 D C 0.964 177.180 176.300 -0.141 0.000 0.966 58 D CA 1.323 55.277 54.000 -0.078 0.000 0.864 58 D CB -0.275 40.487 40.800 -0.064 0.000 0.933 58 D HN 0.468 nan 8.370 nan 0.000 0.499 59 T N -0.888 113.513 114.554 -0.255 0.000 2.977 59 T HA -0.085 4.268 4.350 0.005 0.000 0.271 59 T C -0.223 174.132 174.700 -0.575 0.000 1.105 59 T CA 0.832 62.672 62.100 -0.433 0.000 1.116 59 T CB -0.253 68.249 68.868 -0.609 0.000 0.878 59 T HN 0.183 nan 8.240 nan 0.000 0.509 60 Y N 0.244 120.467 120.300 -0.129 0.000 2.528 60 Y HA 0.696 5.249 4.550 0.004 0.000 0.335 60 Y C 0.084 175.869 175.900 -0.191 0.000 1.093 60 Y CA -1.640 56.347 58.100 -0.189 0.000 1.134 60 Y CB 1.297 39.637 38.460 -0.200 0.000 1.253 60 Y HN -0.290 nan 8.280 nan 0.000 0.478 61 K N 1.761 122.110 120.400 -0.084 0.000 2.561 61 K HA 0.585 4.907 4.320 0.005 0.000 0.254 61 K C -2.444 173.895 176.600 -0.436 0.000 0.942 61 K CA -0.506 55.675 56.287 -0.178 0.000 0.818 61 K CB 1.532 33.963 32.500 -0.115 0.000 1.306 61 K HN 0.557 nan 8.250 nan 0.000 0.435 62 L N 4.471 125.506 121.223 -0.314 0.000 2.362 62 L HA 0.721 5.064 4.340 0.005 0.000 0.275 62 L C -1.596 175.171 176.870 -0.172 0.000 0.998 62 L CA -0.231 54.407 54.840 -0.337 0.000 0.820 62 L CB 0.746 42.781 42.059 -0.039 0.000 1.270 62 L HN 0.474 nan 8.230 nan 0.000 0.415 63 F N 2.496 122.467 119.950 0.035 0.000 2.408 63 F HA 0.455 4.983 4.527 0.002 0.000 0.325 63 F C 1.474 177.272 175.800 -0.003 0.000 1.082 63 F CA -1.040 56.970 58.000 0.017 0.000 1.032 63 F CB 0.909 39.914 39.000 0.008 0.000 1.259 63 F HN 0.645 nan 8.300 nan 0.000 0.503 64 K N 0.764 121.269 120.400 0.175 0.000 2.211 64 K HA -0.205 4.118 4.320 0.005 0.000 0.204 64 K C 1.042 177.660 176.600 0.029 0.000 1.047 64 K CA 1.801 58.078 56.287 -0.017 0.000 0.935 64 K CB -0.204 32.279 32.500 -0.027 0.000 0.728 64 K HN 0.702 nan 8.250 nan 0.000 0.452 65 N N -0.436 118.349 118.700 0.142 0.000 2.383 65 N HA 0.024 4.767 4.740 0.005 0.000 0.192 65 N C 0.904 176.614 175.510 0.333 0.000 1.141 65 N CA 0.884 54.026 53.050 0.155 0.000 0.851 65 N CB 0.412 38.960 38.487 0.103 0.000 0.976 65 N HN 0.349 nan 8.380 nan 0.000 0.465 66 G N -1.131 107.859 108.800 0.317 0.000 2.176 66 G HA2 -0.268 3.695 3.960 0.005 0.000 0.253 66 G HA3 -0.268 3.695 3.960 0.005 0.000 0.253 66 G C -0.001 175.132 174.900 0.388 0.000 0.979 66 G CA 0.482 45.792 45.100 0.349 0.000 0.641 66 G HN 0.468 nan 8.290 nan 0.000 0.530 67 T N 1.594 116.304 114.554 0.259 0.000 2.884 67 T HA 0.524 4.877 4.350 0.005 0.000 0.298 67 T C 0.136 174.635 174.700 -0.335 0.000 0.998 67 T CA -0.007 62.148 62.100 0.092 0.000 1.124 67 T CB 1.550 70.540 68.868 0.204 0.000 0.931 67 T HN 0.332 nan 8.240 nan 0.000 0.531 68 L N 3.919 124.798 121.223 -0.573 0.000 2.305 68 L HA 0.539 4.882 4.340 0.005 0.000 0.284 68 L C -0.162 176.266 176.870 -0.736 0.000 1.013 68 L CA -0.690 53.584 54.840 -0.944 0.000 0.819 68 L CB 1.353 42.312 42.059 -1.834 0.000 1.227 68 L HN 0.588 nan 8.230 nan 0.000 0.417 69 K N 6.000 126.026 120.400 -0.624 0.000 2.206 69 K HA 0.560 4.882 4.320 0.005 0.000 0.264 69 K C -1.164 175.262 176.600 -0.290 0.000 0.967 69 K CA -0.600 55.462 56.287 -0.374 0.000 0.844 69 K CB 1.436 33.812 32.500 -0.208 0.000 1.099 69 K HN 0.611 nan 8.250 nan 0.000 0.441 70 I N 4.692 125.107 120.570 -0.258 0.000 2.355 70 I HA 0.251 4.424 4.170 0.005 0.000 0.288 70 I C -0.262 175.745 176.117 -0.184 0.000 0.999 70 I CA -0.873 60.287 61.300 -0.233 0.000 1.163 70 I CB 1.640 39.492 38.000 -0.248 0.000 1.316 70 I HN 0.464 nan 8.210 nan 0.000 0.454 71 K N 4.393 124.685 120.400 -0.180 0.000 2.174 71 K HA 0.243 4.566 4.320 0.005 0.000 0.275 71 K C 0.278 176.869 176.600 -0.015 0.000 1.015 71 K CA -0.606 55.629 56.287 -0.088 0.000 0.933 71 K CB 0.410 32.867 32.500 -0.072 0.000 1.025 71 K HN 0.527 nan 8.250 nan 0.000 0.463 72 H N 1.964 120.976 119.070 -0.097 0.000 2.631 72 H HA -0.184 4.375 4.556 0.005 0.000 0.322 72 H C -0.565 174.718 175.328 -0.074 0.000 1.035 72 H CA 0.054 56.058 56.048 -0.074 0.000 1.070 72 H CB -0.837 28.881 29.762 -0.072 0.000 1.622 72 H HN 0.507 nan 8.280 nan 0.000 0.373 73 L N 2.493 123.669 121.223 -0.078 0.000 2.573 73 L HA -0.107 4.236 4.340 0.005 0.000 0.290 73 L C 0.912 177.783 176.870 0.002 0.000 1.247 73 L CA 1.316 56.130 54.840 -0.044 0.000 0.876 73 L CB 0.253 42.278 42.059 -0.056 0.000 1.123 73 L HN 0.405 nan 8.230 nan 0.000 0.505 74 K N 0.553 120.968 120.400 0.025 0.000 2.480 74 K HA 0.339 4.662 4.320 0.005 0.000 0.258 74 K C 0.632 177.257 176.600 0.042 0.000 0.990 74 K CA -0.807 55.506 56.287 0.044 0.000 0.857 74 K CB 1.578 34.108 32.500 0.050 0.000 1.384 74 K HN 0.362 nan 8.250 nan 0.000 0.446 75 T N 0.358 114.938 114.554 0.042 0.000 2.737 75 T HA -0.168 4.185 4.350 0.005 0.000 0.269 75 T C 0.766 175.494 174.700 0.048 0.000 1.040 75 T CA 1.985 64.111 62.100 0.044 0.000 1.142 75 T CB -0.313 68.579 68.868 0.039 0.000 0.861 75 T HN 0.572 nan 8.240 nan 0.000 0.456 76 D N 1.055 121.484 120.400 0.048 0.000 2.309 76 D HA -0.061 4.582 4.640 0.005 0.000 0.212 76 D C 1.609 177.958 176.300 0.081 0.000 0.968 76 D CA 0.711 54.744 54.000 0.054 0.000 0.882 76 D CB -0.169 40.661 40.800 0.050 0.000 0.918 76 D HN 0.451 nan 8.370 nan 0.000 0.503 77 D N 0.094 120.551 120.400 0.096 0.000 2.340 77 D HA -0.073 4.569 4.640 0.005 0.000 0.220 77 D C 0.578 177.001 176.300 0.206 0.000 1.039 77 D CA 0.120 54.221 54.000 0.169 0.000 0.866 77 D CB 0.035 40.906 40.800 0.118 0.000 0.913 77 D HN 0.318 nan 8.370 nan 0.000 0.523 78 Q N 1.618 121.487 119.800 0.116 0.000 2.307 78 Q HA 0.127 4.470 4.340 0.005 0.000 0.261 78 Q C -0.917 175.133 176.000 0.084 0.000 1.051 78 Q CA 0.399 56.255 55.803 0.088 0.000 0.911 78 Q CB 0.431 29.191 28.738 0.037 0.000 1.227 78 Q HN -0.099 nan 8.270 nan 0.000 0.418 79 D N 2.929 123.407 120.400 0.130 0.000 2.725 79 D HA 0.305 4.948 4.640 0.005 0.000 0.292 79 D C -1.276 175.017 176.300 -0.012 0.000 1.288 79 D CA -0.544 53.437 54.000 -0.031 0.000 0.784 79 D CB 1.211 41.869 40.800 -0.237 0.000 1.308 79 D HN 0.530 nan 8.370 nan 0.000 0.429 80 I N 2.177 122.680 120.570 -0.112 0.000 2.342 80 I HA 0.243 4.416 4.170 0.005 0.000 0.291 80 I C -0.585 175.453 176.117 -0.132 0.000 1.010 80 I CA -0.414 60.883 61.300 -0.005 0.000 1.308 80 I CB 0.594 38.586 38.000 -0.012 0.000 1.400 80 I HN 0.188 nan 8.210 nan 0.000 0.488 81 Y N 5.428 125.844 120.300 0.193 0.000 2.487 81 Y HA 0.542 5.094 4.550 0.004 0.000 0.337 81 Y C 0.006 176.102 175.900 0.326 0.000 1.076 81 Y CA -0.848 57.423 58.100 0.286 0.000 1.115 81 Y CB 1.695 40.371 38.460 0.360 0.000 1.235 81 Y HN 0.381 nan 8.280 nan 0.000 0.468 82 K N 1.855 122.470 120.400 0.358 0.000 2.468 82 K HA 0.747 5.070 4.320 0.005 0.000 0.252 82 K C -2.142 174.359 176.600 -0.164 0.000 0.932 82 K CA -0.701 55.647 56.287 0.103 0.000 0.794 82 K CB 1.701 34.211 32.500 0.016 0.000 1.241 82 K HN 0.522 nan 8.250 nan 0.000 0.428 83 V N 1.234 120.882 119.914 -0.443 0.000 2.513 83 V HA 0.562 4.685 4.120 0.005 0.000 0.299 83 V C -0.551 175.245 176.094 -0.497 0.000 1.035 83 V CA -0.855 60.945 62.300 -0.832 0.000 0.889 83 V CB 1.542 32.731 31.823 -1.057 0.000 0.988 83 V HN 0.754 nan 8.190 nan 0.000 0.440 84 S N 4.891 120.313 115.700 -0.463 0.000 2.557 84 S HA 0.779 5.252 4.470 0.005 0.000 0.291 84 S C -0.601 173.647 174.600 -0.587 0.000 1.116 84 S CA -0.495 57.422 58.200 -0.473 0.000 0.992 84 S CB 1.643 64.650 63.200 -0.322 0.000 1.028 84 S HN 0.937 nan 8.310 nan 0.000 0.484 85 I N 1.472 121.611 120.570 -0.719 0.000 2.582 85 I HA 0.709 4.882 4.170 0.005 0.000 0.292 85 I C -2.141 173.588 176.117 -0.647 0.000 1.066 85 I CA -0.900 60.045 61.300 -0.592 0.000 1.053 85 I CB 1.571 39.266 38.000 -0.509 0.000 1.241 85 I HN 0.593 nan 8.210 nan 0.000 0.421 86 Y N 3.993 124.259 120.300 -0.057 0.000 2.446 86 Y HA 0.467 5.019 4.550 0.004 0.000 0.345 86 Y C -0.094 175.820 175.900 0.024 0.000 0.984 86 Y CA -0.772 57.316 58.100 -0.019 0.000 1.058 86 Y CB 1.300 39.748 38.460 -0.019 0.000 1.220 86 Y HN 0.720 nan 8.280 nan 0.000 0.455 87 D N -1.380 119.134 120.400 0.190 0.000 2.398 87 D HA 0.088 4.731 4.640 0.005 0.000 0.264 87 D C 1.119 177.490 176.300 0.119 0.000 1.263 87 D CA -0.035 54.050 54.000 0.142 0.000 1.037 87 D CB 0.021 40.885 40.800 0.107 0.000 1.101 87 D HN 0.591 nan 8.370 nan 0.000 0.551 88 T N -3.259 111.348 114.554 0.088 0.000 2.985 88 T HA -0.051 4.302 4.350 0.005 0.000 0.266 88 T C 1.149 175.871 174.700 0.036 0.000 1.076 88 T CA 0.312 62.446 62.100 0.056 0.000 1.135 88 T CB -0.187 68.711 68.868 0.050 0.000 0.890 88 T HN 0.249 nan 8.240 nan 0.000 0.480 89 K N 1.548 121.974 120.400 0.043 0.000 2.589 89 K HA 0.289 4.612 4.320 0.005 0.000 0.204 89 K C 1.666 178.281 176.600 0.025 0.000 1.029 89 K CA 0.522 56.826 56.287 0.029 0.000 1.177 89 K CB -0.466 32.054 32.500 0.032 0.000 0.902 89 K HN 0.587 nan 8.250 nan 0.000 0.501 90 G N 1.619 110.433 108.800 0.024 0.000 2.220 90 G HA2 -0.349 3.614 3.960 0.005 0.000 0.269 90 G HA3 -0.349 3.614 3.960 0.005 0.000 0.269 90 G C 0.160 175.104 174.900 0.073 0.000 0.977 90 G CA 0.382 45.480 45.100 -0.002 0.000 0.634 90 G HN 0.377 nan 8.290 nan 0.000 0.539 91 K N 0.540 121.009 120.400 0.116 0.000 2.382 91 K HA 0.242 4.565 4.320 0.005 0.000 0.275 91 K C 0.321 177.072 176.600 0.251 0.000 1.009 91 K CA -0.107 56.270 56.287 0.151 0.000 0.970 91 K CB 0.370 32.920 32.500 0.083 0.000 0.934 91 K HN 0.283 nan 8.250 nan 0.000 0.479 92 N N 2.027 120.850 118.700 0.204 0.000 2.415 92 N HA 0.018 4.760 4.740 0.005 0.000 0.246 92 N C 0.423 175.878 175.510 -0.092 0.000 1.078 92 N CA -0.176 52.863 53.050 -0.019 0.000 0.942 92 N CB 0.755 39.229 38.487 -0.023 0.000 1.140 92 N HN 0.266 nan 8.380 nan 0.000 0.501 93 V N 3.631 123.457 119.914 -0.146 0.000 2.649 93 V HA 0.099 4.222 4.120 0.005 0.000 0.248 93 V C 0.851 176.864 176.094 -0.135 0.000 1.054 93 V CA 0.838 63.081 62.300 -0.094 0.000 1.073 93 V CB -0.905 30.888 31.823 -0.050 0.000 0.699 93 V HN 0.694 nan 8.190 nan 0.000 0.463 94 L N -0.331 120.746 121.223 -0.245 0.000 2.582 94 L HA 0.641 4.984 4.340 0.005 0.000 0.257 94 L C -1.638 175.052 176.870 -0.302 0.000 0.974 94 L CA -0.472 54.228 54.840 -0.235 0.000 0.851 94 L CB 2.656 44.574 42.059 -0.235 0.000 1.424 94 L HN 0.077 nan 8.230 nan 0.000 0.412 95 E N 3.397 123.456 120.200 -0.235 0.000 2.317 95 E HA 0.384 4.737 4.350 0.005 0.000 0.270 95 E C -1.817 174.661 176.600 -0.203 0.000 0.899 95 E CA -0.686 55.571 56.400 -0.239 0.000 0.814 95 E CB 1.479 31.062 29.700 -0.194 0.000 1.296 95 E HN 0.433 nan 8.360 nan 0.000 0.404 96 K N 3.978 124.243 120.400 -0.225 0.000 2.318 96 K HA 0.602 4.925 4.320 0.005 0.000 0.249 96 K C -0.701 175.744 176.600 -0.258 0.000 0.942 96 K CA -0.852 55.281 56.287 -0.257 0.000 0.808 96 K CB 1.853 34.215 32.500 -0.231 0.000 1.189 96 K HN 0.525 nan 8.250 nan 0.000 0.428 97 I N 2.268 122.607 120.570 -0.386 0.000 2.582 97 I HA 0.390 4.563 4.170 0.005 0.000 0.292 97 I C -1.072 174.814 176.117 -0.385 0.000 1.066 97 I CA -0.825 60.354 61.300 -0.201 0.000 1.053 97 I CB 1.345 39.284 38.000 -0.102 0.000 1.241 97 I HN 0.358 nan 8.210 nan 0.000 0.421 98 F N 2.992 123.026 119.950 0.140 0.000 2.495 98 F HA 0.346 4.875 4.527 0.004 0.000 0.327 98 F C 0.046 175.922 175.800 0.127 0.000 1.103 98 F CA -0.761 57.320 58.000 0.134 0.000 0.949 98 F CB 1.479 40.590 39.000 0.185 0.000 1.142 98 F HN 0.318 nan 8.300 nan 0.000 0.457 99 D N 3.584 124.102 120.400 0.196 0.000 2.479 99 D HA 0.202 4.845 4.640 0.005 0.000 0.247 99 D C -1.153 175.149 176.300 0.004 0.000 1.119 99 D CA -0.423 53.629 54.000 0.087 0.000 0.922 99 D CB 0.517 41.318 40.800 0.002 0.000 1.014 99 D HN 0.382 nan 8.370 nan 0.000 0.510 100 L N 3.422 124.696 121.223 0.085 0.000 2.369 100 L HA 0.326 4.669 4.340 0.005 0.000 0.279 100 L C -0.358 176.422 176.870 -0.149 0.000 1.108 100 L CA 0.297 55.110 54.840 -0.044 0.000 0.852 100 L CB 0.122 42.203 42.059 0.037 0.000 1.169 100 L HN 0.154 nan 8.230 nan 0.000 0.452 101 K N 7.001 127.152 120.400 -0.415 0.000 2.259 101 K HA 0.629 4.952 4.320 0.005 0.000 0.249 101 K C -0.845 175.607 176.600 -0.246 0.000 0.942 101 K CA -0.823 55.196 56.287 -0.448 0.000 0.816 101 K CB 2.572 34.464 32.500 -1.014 0.000 1.155 101 K HN 0.716 nan 8.250 nan 0.000 0.428 102 I N -1.434 119.144 120.570 0.013 0.000 2.785 102 I HA 0.437 4.610 4.170 0.005 0.000 0.302 102 I C -1.297 174.973 176.117 0.255 0.000 1.069 102 I CA -0.729 60.662 61.300 0.153 0.000 1.045 102 I CB 2.345 40.389 38.000 0.075 0.000 1.236 102 I HN 0.581 nan 8.210 nan 0.000 0.429 103 Q N 2.628 122.571 119.800 0.238 0.000 2.456 103 Q HA 0.354 4.697 4.340 0.005 0.000 0.283 103 Q C -1.443 174.611 176.000 0.089 0.000 1.084 103 Q CA -0.817 55.087 55.803 0.168 0.000 0.801 103 Q CB 2.926 31.752 28.738 0.145 0.000 1.434 103 Q HN 0.699 nan 8.270 nan 0.000 0.419 104 E N 1.592 121.827 120.200 0.057 0.000 2.289 104 E HA 0.137 4.490 4.350 0.005 0.000 0.278 104 E C -0.620 175.991 176.600 0.019 0.000 1.032 104 E CA -0.260 56.158 56.400 0.030 0.000 0.854 104 E CB 0.808 30.524 29.700 0.026 0.000 1.046 104 E HN 0.290 nan 8.360 nan 0.000 0.409 105 R N 1.870 122.375 120.500 0.009 0.000 2.734 105 R HA 0.076 4.419 4.340 0.005 0.000 0.266 105 R C -0.260 176.042 176.300 0.003 0.000 1.044 105 R CA -0.272 55.829 56.100 0.003 0.000 1.128 105 R CB 0.838 31.136 30.300 -0.004 0.000 1.010 105 R HN 0.352 nan 8.270 nan 0.000 0.461 106 V N 2.090 122.004 119.914 0.000 0.000 2.834 106 V HA 0.077 4.200 4.120 0.005 0.000 0.301 106 V C 0.376 176.474 176.094 0.006 0.000 1.066 106 V CA 0.077 62.378 62.300 0.003 0.000 1.052 106 V CB 1.797 33.620 31.823 -0.000 0.000 1.021 106 V HN 1.006 nan 8.190 nan 0.000 0.480 107 S N 4.216 119.922 115.700 0.009 0.000 2.722 107 S HA 0.526 4.999 4.470 0.005 0.000 0.292 107 S C -0.394 174.216 174.600 0.016 0.000 1.135 107 S CA -0.909 57.299 58.200 0.012 0.000 1.003 107 S CB 0.994 64.201 63.200 0.013 0.000 1.067 107 S HN 0.584 nan 8.310 nan 0.000 0.546 108 K N 1.889 122.301 120.400 0.019 0.000 2.447 108 K HA 0.194 4.516 4.320 0.005 0.000 0.281 108 K C -2.395 174.222 176.600 0.028 0.000 1.031 108 K CA -1.165 55.136 56.287 0.025 0.000 1.019 108 K CB -0.095 32.420 32.500 0.026 0.000 0.918 108 K HN 0.428 nan 8.250 nan 0.000 0.476 109 P HA -0.014 nan 4.420 nan 0.000 0.270 109 P C -1.032 176.294 177.300 0.042 0.000 1.223 109 P CA -0.046 63.075 63.100 0.035 0.000 0.785 109 P CB 0.534 32.257 31.700 0.038 0.000 0.923 110 K N 2.696 123.122 120.400 0.042 0.000 2.323 110 K HA 0.465 4.788 4.320 0.005 0.000 0.259 110 K C -1.053 175.588 176.600 0.069 0.000 0.947 110 K CA -0.537 55.781 56.287 0.052 0.000 0.819 110 K CB 0.574 33.097 32.500 0.038 0.000 1.109 110 K HN 0.378 nan 8.250 nan 0.000 0.429 111 I N 2.593 123.227 120.570 0.106 0.000 2.377 111 I HA 0.263 4.436 4.170 0.005 0.000 0.293 111 I C -0.386 175.877 176.117 0.244 0.000 0.987 111 I CA -0.596 60.797 61.300 0.155 0.000 1.185 111 I CB 2.050 40.140 38.000 0.149 0.000 1.341 111 I HN 0.523 nan 8.210 nan 0.000 0.455 112 S N 5.398 121.248 115.700 0.250 0.000 2.599 112 S HA 0.755 5.228 4.470 0.005 0.000 0.287 112 S C -1.533 173.250 174.600 0.305 0.000 1.105 112 S CA -0.670 57.608 58.200 0.131 0.000 0.899 112 S CB 2.211 65.418 63.200 0.012 0.000 1.100 112 S HN 0.706 nan 8.310 nan 0.000 0.482 113 W N -0.302 121.012 121.300 0.023 0.000 3.319 113 W HA 0.484 5.147 4.660 0.005 0.000 0.300 113 W C -1.638 174.929 176.519 0.080 0.000 1.244 113 W CA -0.924 56.463 57.345 0.071 0.000 1.193 113 W CB -0.021 29.513 29.460 0.123 0.000 1.359 113 W HN 0.641 nan 8.180 nan 0.000 0.568 114 T N -1.087 113.616 114.554 0.249 0.000 2.887 114 T HA 0.415 4.768 4.350 0.005 0.000 0.288 114 T C 0.024 174.926 174.700 0.337 0.000 1.021 114 T CA -0.384 61.800 62.100 0.140 0.000 1.000 114 T CB 2.348 71.237 68.868 0.036 0.000 1.034 114 T HN 0.533 nan 8.240 nan 0.000 0.467 115 c N 0.614 119.407 118.600 0.321 0.000 2.527 115 c HA 0.201 4.773 4.570 0.005 0.000 0.280 115 c C 2.678 176.896 174.090 0.213 0.000 1.353 115 c CA -0.199 56.373 56.329 0.405 0.000 1.749 115 c CB -1.147 41.581 42.510 0.363 0.000 2.088 115 c HN 0.913 nan 8.230 nan 0.000 0.508 116 I N 1.471 122.110 120.570 0.115 0.000 2.163 116 I HA -0.167 4.006 4.170 0.005 0.000 0.243 116 I C 0.262 176.375 176.117 -0.008 0.000 1.085 116 I CA 1.466 62.794 61.300 0.047 0.000 1.347 116 I CB -0.583 37.431 38.000 0.022 0.000 1.044 116 I HN 0.420 nan 8.210 nan 0.000 0.408 117 N N 0.615 119.290 118.700 -0.042 0.000 2.419 117 N HA 0.175 4.918 4.740 0.005 0.000 0.277 117 N C -0.393 174.968 175.510 -0.247 0.000 1.006 117 N CA -0.288 52.684 53.050 -0.129 0.000 0.923 117 N CB 1.173 39.595 38.487 -0.110 0.000 1.140 117 N HN 0.082 nan 8.380 nan 0.000 0.488 118 T N -0.265 114.017 114.554 -0.454 0.000 3.474 118 T HA 0.234 4.587 4.350 0.005 0.000 0.270 118 T C -0.199 173.742 174.700 -1.265 0.000 1.079 118 T CA -0.363 61.078 62.100 -1.100 0.000 1.110 118 T CB -0.520 67.651 68.868 -1.162 0.000 1.087 118 T HN 0.255 nan 8.240 nan 0.000 0.784 119 T N 4.560 118.571 114.554 -0.905 0.000 2.956 119 T HA 0.587 4.940 4.350 0.005 0.000 0.312 119 T C -1.356 173.348 174.700 0.006 0.000 1.151 119 T CA -0.866 60.968 62.100 -0.443 0.000 1.024 119 T CB 1.986 70.732 68.868 -0.205 0.000 1.140 119 T HN 0.487 nan 8.240 nan 0.000 0.473 120 L N 2.228 123.540 121.223 0.149 0.000 2.431 120 L HA 0.804 5.147 4.340 0.005 0.000 0.266 120 L C -1.196 175.742 176.870 0.113 0.000 0.978 120 L CA -0.264 54.720 54.840 0.239 0.000 0.822 120 L CB 2.126 44.292 42.059 0.178 0.000 1.310 120 L HN 0.717 nan 8.230 nan 0.000 0.409 121 T N 3.649 118.264 114.554 0.101 0.000 2.886 121 T HA 0.444 4.797 4.350 0.005 0.000 0.292 121 T C -1.210 173.520 174.700 0.049 0.000 1.012 121 T CA -0.271 61.865 62.100 0.059 0.000 0.982 121 T CB 1.400 70.297 68.868 0.049 0.000 1.018 121 T HN 0.732 nan 8.240 nan 0.000 0.451 122 c N 4.123 122.740 118.600 0.027 0.000 2.441 122 c HA 0.851 5.424 4.570 0.005 0.000 0.318 122 c C -0.739 173.363 174.090 0.020 0.000 1.222 122 c CA -0.285 56.059 56.329 0.025 0.000 1.474 122 c CB 0.366 42.882 42.510 0.009 0.000 2.125 122 c HN 1.052 nan 8.230 nan 0.000 0.479 123 E N 3.312 123.526 120.200 0.024 0.000 2.390 123 E HA 0.664 5.017 4.350 0.005 0.000 0.277 123 E C -2.121 174.491 176.600 0.019 0.000 0.939 123 E CA -0.527 55.884 56.400 0.018 0.000 0.769 123 E CB 2.379 32.089 29.700 0.016 0.000 1.251 123 E HN 0.572 nan 8.360 nan 0.000 0.450 124 V N 5.919 125.842 119.914 0.015 0.000 2.531 124 V HA 0.235 4.358 4.120 0.005 0.000 0.301 124 V C 0.627 176.729 176.094 0.012 0.000 1.034 124 V CA -0.381 61.928 62.300 0.015 0.000 0.865 124 V CB 1.600 33.431 31.823 0.014 0.000 0.995 124 V HN 0.993 nan 8.190 nan 0.000 0.424 125 M N 4.933 124.541 119.600 0.013 0.000 2.193 125 M HA 0.158 4.640 4.480 0.005 0.000 0.265 125 M C 0.310 176.617 176.300 0.011 0.000 1.071 125 M CA 1.348 56.655 55.300 0.011 0.000 1.140 125 M CB 0.209 32.816 32.600 0.011 0.000 1.369 125 M HN 0.677 nan 8.290 nan 0.000 0.423 126 N N 0.467 119.174 118.700 0.011 0.000 2.384 126 N HA 0.635 5.378 4.740 0.005 0.000 0.301 126 N C -0.779 174.737 175.510 0.010 0.000 1.133 126 N CA 0.300 53.357 53.050 0.011 0.000 0.853 126 N CB 1.882 40.375 38.487 0.011 0.000 1.241 126 N HN 0.387 nan 8.380 nan 0.000 0.502 127 G N -0.224 108.582 108.800 0.011 0.000 2.653 127 G HA2 -0.033 3.930 3.960 0.005 0.000 0.656 127 G HA3 -0.033 3.930 3.960 0.005 0.000 0.656 127 G C -1.155 173.751 174.900 0.011 0.000 1.419 127 G CA -0.955 44.150 45.100 0.008 0.000 0.862 127 G HN 0.416 nan 8.290 nan 0.000 0.639 128 T N 2.267 116.829 114.554 0.013 0.000 2.806 128 T HA 0.477 4.830 4.350 0.005 0.000 0.290 128 T C 0.298 174.999 174.700 0.000 0.000 0.966 128 T CA 0.350 62.463 62.100 0.020 0.000 1.060 128 T CB 0.951 69.847 68.868 0.046 0.000 0.927 128 T HN 0.737 nan 8.240 nan 0.000 0.485 129 D N 2.798 123.200 120.400 0.004 0.000 2.755 129 D HA -0.116 4.527 4.640 0.005 0.000 0.227 129 D C -1.967 174.317 176.300 -0.026 0.000 1.211 129 D CA 0.297 54.292 54.000 -0.009 0.000 0.663 129 D CB -0.561 40.232 40.800 -0.012 0.000 0.983 129 D HN 0.395 nan 8.370 nan 0.000 0.407 130 P HA 0.211 nan 4.420 nan 0.000 0.276 130 P C -0.280 177.010 177.300 -0.016 0.000 1.261 130 P CA -0.129 62.959 63.100 -0.019 0.000 0.800 130 P CB 1.242 32.937 31.700 -0.008 0.000 1.066 131 E N 0.722 120.913 120.200 -0.015 0.000 2.199 131 E HA 0.485 4.838 4.350 0.005 0.000 0.265 131 E C -1.443 175.159 176.600 0.003 0.000 0.882 131 E CA -0.739 55.657 56.400 -0.007 0.000 0.759 131 E CB 0.781 30.475 29.700 -0.011 0.000 1.148 131 E HN 0.225 nan 8.360 nan 0.000 0.412 132 L N 3.876 125.101 121.223 0.003 0.000 2.329 132 L HA 0.501 4.844 4.340 0.005 0.000 0.279 132 L C -0.206 176.654 176.870 -0.016 0.000 1.014 132 L CA -0.589 54.250 54.840 -0.001 0.000 0.814 132 L CB 1.736 43.792 42.059 -0.006 0.000 1.257 132 L HN 0.486 nan 8.230 nan 0.000 0.424 133 N N 2.511 121.186 118.700 -0.041 0.000 2.258 133 N HA 0.553 5.296 4.740 0.005 0.000 0.299 133 N C -1.663 173.645 175.510 -0.337 0.000 1.047 133 N CA -0.593 52.359 53.050 -0.163 0.000 0.814 133 N CB 3.028 41.463 38.487 -0.087 0.000 1.413 133 N HN 0.295 nan 8.380 nan 0.000 0.478 134 L N 3.060 123.971 121.223 -0.519 0.000 2.313 134 L HA 0.523 4.866 4.340 0.005 0.000 0.283 134 L C -1.605 174.938 176.870 -0.545 0.000 1.013 134 L CA -0.416 54.202 54.840 -0.370 0.000 0.816 134 L CB 0.595 42.522 42.059 -0.220 0.000 1.236 134 L HN 0.409 nan 8.230 nan 0.000 0.419 135 Y N 2.651 122.918 120.300 -0.054 0.000 2.485 135 Y HA 0.577 5.129 4.550 0.005 0.000 0.345 135 Y C -0.324 175.484 175.900 -0.153 0.000 0.998 135 Y CA -0.637 57.408 58.100 -0.091 0.000 1.059 135 Y CB 1.799 40.233 38.460 -0.043 0.000 1.234 135 Y HN 0.529 nan 8.280 nan 0.000 0.461 136 Q N 2.587 122.318 119.800 -0.115 0.000 2.339 136 Q HA 0.272 4.615 4.340 0.005 0.000 0.268 136 Q C -1.183 174.626 176.000 -0.318 0.000 1.027 136 Q CA -0.405 55.108 55.803 -0.483 0.000 0.759 136 Q CB 0.671 29.026 28.738 -0.640 0.000 1.244 136 Q HN 0.809 nan 8.270 nan 0.000 0.464 137 D N 3.587 123.803 120.400 -0.307 0.000 2.723 137 D HA -0.198 4.445 4.640 0.005 0.000 0.236 137 D C 0.462 176.680 176.300 -0.137 0.000 1.138 137 D CA 1.610 55.485 54.000 -0.208 0.000 0.676 137 D CB -1.051 39.622 40.800 -0.212 0.000 1.069 137 D HN 1.130 nan 8.370 nan 0.000 0.430 138 G N 0.369 109.102 108.800 -0.112 0.000 2.147 138 G HA2 -0.330 3.633 3.960 0.005 0.000 0.244 138 G HA3 -0.330 3.633 3.960 0.005 0.000 0.244 138 G C 0.121 174.993 174.900 -0.046 0.000 1.005 138 G CA 0.793 45.822 45.100 -0.119 0.000 0.713 138 G HN 0.701 nan 8.290 nan 0.000 0.515 139 K N -0.175 120.256 120.400 0.052 0.000 2.397 139 K HA 0.549 4.872 4.320 0.005 0.000 0.253 139 K C -0.266 176.504 176.600 0.284 0.000 0.932 139 K CA -1.165 55.202 56.287 0.132 0.000 0.795 139 K CB 1.762 34.283 32.500 0.034 0.000 1.159 139 K HN 0.184 nan 8.250 nan 0.000 0.424 140 H N 4.448 123.710 119.070 0.320 0.000 3.070 140 H HA -0.002 4.556 4.556 0.005 0.000 0.313 140 H C -0.021 175.292 175.328 -0.025 0.000 0.997 140 H CA 0.691 56.818 56.048 0.131 0.000 1.438 140 H CB 0.715 30.556 29.762 0.132 0.000 1.455 140 H HN 0.685 nan 8.280 nan 0.000 0.575 141 L N 3.646 124.471 121.223 -0.662 0.000 2.379 141 L HA 0.235 4.578 4.340 0.005 0.000 0.190 141 L C 0.568 177.212 176.870 -0.377 0.000 1.111 141 L CA 0.387 54.999 54.840 -0.379 0.000 0.820 141 L CB 0.222 42.099 42.059 -0.304 0.000 1.046 141 L HN 0.437 nan 8.230 nan 0.000 0.485 142 K N -0.010 120.077 120.400 -0.521 0.000 2.551 142 K HA 0.466 4.789 4.320 0.005 0.000 0.269 142 K C -1.870 174.603 176.600 -0.212 0.000 0.949 142 K CA -0.580 55.562 56.287 -0.242 0.000 0.849 142 K CB 2.880 35.332 32.500 -0.079 0.000 1.411 142 K HN -0.017 nan 8.250 nan 0.000 0.432 143 L N 1.600 122.840 121.223 0.027 0.000 2.334 143 L HA 0.718 5.061 4.340 0.005 0.000 0.276 143 L C -1.083 175.801 176.870 0.024 0.000 1.014 143 L CA -0.078 54.806 54.840 0.073 0.000 0.815 143 L CB 1.859 44.005 42.059 0.145 0.000 1.268 143 L HN 0.711 nan 8.230 nan 0.000 0.428 144 S N 1.612 117.318 115.700 0.010 0.000 2.587 144 S HA 0.333 4.806 4.470 0.005 0.000 0.269 144 S C -0.361 174.241 174.600 0.003 0.000 1.154 144 S CA -0.580 57.624 58.200 0.006 0.000 0.824 144 S CB 1.972 65.172 63.200 -0.000 0.000 1.118 144 S HN 0.811 nan 8.310 nan 0.000 0.462 145 Q N 0.855 120.658 119.800 0.004 0.000 2.349 145 Q HA 0.136 4.478 4.340 0.005 0.000 0.209 145 Q C 0.937 176.939 176.000 0.003 0.000 0.920 145 Q CA 0.284 56.088 55.803 0.002 0.000 0.901 145 Q CB 0.207 28.947 28.738 0.003 0.000 1.021 145 Q HN 0.706 nan 8.270 nan 0.000 0.519 146 R N 0.258 120.760 120.500 0.004 0.000 2.524 146 R HA 0.439 4.782 4.340 0.005 0.000 0.236 146 R C 0.204 176.506 176.300 0.004 0.000 1.240 146 R CA -0.627 55.475 56.100 0.004 0.000 1.111 146 R CB 0.061 30.363 30.300 0.005 0.000 1.436 146 R HN -0.247 nan 8.270 nan 0.000 0.573 147 V N 1.600 121.517 119.914 0.005 0.000 2.673 147 V HA 0.034 4.157 4.120 0.005 0.000 0.303 147 V C 0.767 176.865 176.094 0.006 0.000 1.046 147 V CA 0.470 62.774 62.300 0.006 0.000 1.126 147 V CB 0.117 31.944 31.823 0.007 0.000 0.934 147 V HN 0.438 nan 8.190 nan 0.000 0.487 148 I N 4.207 124.781 120.570 0.006 0.000 2.385 148 I HA 0.399 4.572 4.170 0.005 0.000 0.294 148 I C 0.306 176.438 176.117 0.025 0.000 0.988 148 I CA -0.060 61.245 61.300 0.008 0.000 1.265 148 I CB 1.608 39.602 38.000 -0.009 0.000 1.388 148 I HN 0.585 nan 8.210 nan 0.000 0.480 149 T N 4.031 118.609 114.554 0.040 0.000 2.887 149 T HA 0.393 4.746 4.350 0.005 0.000 0.288 149 T C -0.847 173.927 174.700 0.124 0.000 1.021 149 T CA -0.538 61.594 62.100 0.053 0.000 1.000 149 T CB 1.495 70.372 68.868 0.016 0.000 1.034 149 T HN 0.516 nan 8.240 nan 0.000 0.467 150 H N 2.061 121.139 119.070 0.014 0.000 3.096 150 H HA 0.319 4.878 4.556 0.005 0.000 0.335 150 H C -1.287 174.088 175.328 0.079 0.000 0.990 150 H CA -0.652 55.440 56.048 0.072 0.000 1.393 150 H CB 1.029 30.859 29.762 0.112 0.000 1.742 150 H HN 0.462 nan 8.280 nan 0.000 0.501 151 K N 4.667 124.798 120.400 -0.448 0.000 2.164 151 K HA 0.247 4.570 4.320 0.005 0.000 0.258 151 K C -0.675 175.671 176.600 -0.424 0.000 0.951 151 K CA -0.693 55.289 56.287 -0.509 0.000 0.844 151 K CB 2.206 34.489 32.500 -0.362 0.000 1.099 151 K HN 0.447 nan 8.250 nan 0.000 0.435 152 W N -0.340 120.845 121.300 -0.191 0.000 3.205 152 W HA 0.525 5.188 4.660 0.005 0.000 0.336 152 W C 0.129 176.625 176.519 -0.038 0.000 1.171 152 W CA -0.718 56.570 57.345 -0.096 0.000 1.035 152 W CB 0.267 29.732 29.460 0.009 0.000 1.500 152 W HN 0.400 nan 8.180 nan 0.000 0.602 153 T N -0.733 113.964 114.554 0.239 0.000 3.177 153 T HA 0.070 4.423 4.350 0.005 0.000 0.262 153 T C 0.840 175.685 174.700 0.242 0.000 0.959 153 T CA 0.912 63.083 62.100 0.118 0.000 0.996 153 T CB -0.312 68.591 68.868 0.058 0.000 1.185 153 T HN 0.682 nan 8.240 nan 0.000 0.486 154 T N 1.714 116.439 114.554 0.285 0.000 2.698 154 T HA 0.415 4.768 4.350 0.005 0.000 0.295 154 T C 0.407 175.255 174.700 0.246 0.000 1.007 154 T CA -0.535 61.687 62.100 0.203 0.000 0.980 154 T CB 0.387 69.327 68.868 0.120 0.000 1.036 154 T HN 0.074 nan 8.240 nan 0.000 0.526 155 S N 0.620 116.402 115.700 0.137 0.000 2.572 155 S HA 0.466 4.939 4.470 0.005 0.000 0.279 155 S C -0.336 174.278 174.600 0.023 0.000 1.341 155 S CA -0.760 57.505 58.200 0.108 0.000 1.043 155 S CB 0.308 63.548 63.200 0.066 0.000 0.887 155 S HN 0.707 nan 8.310 nan 0.000 0.516 156 L N 1.979 123.170 121.223 -0.055 0.000 2.381 156 L HA 0.712 5.054 4.340 0.005 0.000 0.268 156 L C -0.348 176.411 176.870 -0.185 0.000 0.997 156 L CA 0.059 54.768 54.840 -0.218 0.000 0.818 156 L CB 2.321 44.022 42.059 -0.598 0.000 1.310 156 L HN 0.585 nan 8.230 nan 0.000 0.416 157 S N 3.420 119.008 115.700 -0.187 0.000 2.440 157 S HA 0.835 5.308 4.470 0.005 0.000 0.142 157 S C -0.749 173.732 174.600 -0.199 0.000 1.578 157 S CA 0.144 58.247 58.200 -0.161 0.000 1.260 157 S CB 0.003 63.143 63.200 -0.100 0.000 1.407 157 S HN 1.015 nan 8.310 nan 0.000 0.392 158 A N 2.338 124.996 122.820 -0.270 0.000 2.309 158 A HA 0.816 5.139 4.320 0.005 0.000 0.317 158 A C -0.519 176.869 177.584 -0.328 0.000 1.134 158 A CA -0.783 51.035 52.037 -0.365 0.000 0.866 158 A CB 1.164 19.789 19.000 -0.626 0.000 1.329 158 A HN 0.524 nan 8.150 nan 0.000 0.477 159 K N 0.827 121.005 120.400 -0.370 0.000 2.449 159 K HA 0.502 4.825 4.320 0.005 0.000 0.257 159 K C -1.849 174.574 176.600 -0.294 0.000 0.989 159 K CA -0.040 56.108 56.287 -0.231 0.000 0.916 159 K CB 0.543 32.947 32.500 -0.161 0.000 1.136 159 K HN 0.530 nan 8.250 nan 0.000 0.439 160 F N 2.459 122.309 119.950 -0.168 0.000 2.399 160 F HA 0.381 4.911 4.527 0.005 0.000 0.334 160 F C 0.451 176.217 175.800 -0.057 0.000 1.097 160 F CA -0.402 57.520 58.000 -0.130 0.000 1.076 160 F CB 1.375 40.268 39.000 -0.179 0.000 1.162 160 F HN 0.190 nan 8.300 nan 0.000 0.495 161 K N 2.842 123.364 120.400 0.202 0.000 2.426 161 K HA 0.575 4.897 4.320 0.005 0.000 0.254 161 K C -1.907 174.816 176.600 0.203 0.000 0.936 161 K CA -0.508 55.886 56.287 0.178 0.000 0.801 161 K CB 1.749 34.346 32.500 0.162 0.000 1.139 161 K HN 0.780 nan 8.250 nan 0.000 0.424 162 c N 4.026 122.710 118.600 0.140 0.000 2.364 162 c HA 0.589 5.162 4.570 0.005 0.000 0.324 162 c C -0.223 173.925 174.090 0.097 0.000 1.234 162 c CA -0.150 56.235 56.329 0.093 0.000 1.417 162 c CB 0.267 42.809 42.510 0.053 0.000 2.101 162 c HN 0.892 nan 8.230 nan 0.000 0.466 163 T N 2.969 117.587 114.554 0.107 0.000 2.895 163 T HA 0.851 5.203 4.350 0.005 0.000 0.283 163 T C -0.389 174.345 174.700 0.057 0.000 1.014 163 T CA -0.472 61.687 62.100 0.099 0.000 1.037 163 T CB 1.775 70.734 68.868 0.153 0.000 1.006 163 T HN 1.360 nan 8.240 nan 0.000 0.468 164 A N 0.889 123.735 122.820 0.043 0.000 2.455 164 A HA 0.958 5.281 4.320 0.005 0.000 0.300 164 A C -0.100 177.493 177.584 0.015 0.000 1.040 164 A CA -0.506 51.546 52.037 0.024 0.000 0.697 164 A CB 1.607 20.619 19.000 0.019 0.000 1.265 164 A HN 1.532 nan 8.150 nan 0.000 0.407 165 G N 0.967 109.768 108.800 0.002 0.000 2.677 165 G HA2 0.658 4.621 3.960 0.005 0.000 0.291 165 G HA3 0.658 4.621 3.960 0.005 0.000 0.291 165 G C -1.295 173.582 174.900 -0.039 0.000 1.435 165 G CA -0.221 44.870 45.100 -0.014 0.000 0.826 165 G HN 1.368 nan 8.290 nan 0.000 0.491 166 N N -1.301 117.361 118.700 -0.062 0.000 3.506 166 N HA 0.339 5.082 4.740 0.005 0.000 0.331 166 N C 0.697 176.111 175.510 -0.160 0.000 1.631 166 N CA -0.836 52.147 53.050 -0.112 0.000 0.786 166 N CB 0.605 39.032 38.487 -0.100 0.000 2.023 166 N HN 0.256 nan 8.380 nan 0.000 0.621 167 K N -0.355 119.877 120.400 -0.280 0.000 2.209 167 K HA 0.005 4.327 4.320 0.005 0.000 0.204 167 K C 1.337 177.830 176.600 -0.179 0.000 1.048 167 K CA 1.700 57.763 56.287 -0.375 0.000 0.940 167 K CB -0.373 31.588 32.500 -0.897 0.000 0.729 167 K HN 0.546 nan 8.250 nan 0.000 0.451 168 V N -2.381 117.480 119.914 -0.090 0.000 3.661 168 V HA 0.149 4.272 4.120 0.005 0.000 0.271 168 V C 0.532 176.620 176.094 -0.008 0.000 1.315 168 V CA -0.018 62.278 62.300 -0.007 0.000 1.072 168 V CB 0.058 31.908 31.823 0.045 0.000 0.830 168 V HN 0.161 nan 8.190 nan 0.000 0.443 169 S N -0.647 115.039 115.700 -0.024 0.000 2.615 169 S HA 0.838 5.310 4.470 0.005 0.000 0.269 169 S C -1.202 173.390 174.600 -0.014 0.000 1.161 169 S CA -0.827 57.366 58.200 -0.013 0.000 0.817 169 S CB 2.686 65.882 63.200 -0.007 0.000 1.131 169 S HN 0.195 nan 8.310 nan 0.000 0.467 170 K N 0.102 120.500 120.400 -0.004 0.000 2.588 170 K HA 0.689 5.012 4.320 0.005 0.000 0.250 170 K C -1.686 174.920 176.600 0.010 0.000 0.972 170 K CA -0.045 56.244 56.287 0.003 0.000 0.821 170 K CB 2.012 34.514 32.500 0.004 0.000 1.249 170 K HN 0.663 nan 8.250 nan 0.000 0.442 171 E N 0.322 120.531 120.200 0.016 0.000 2.320 171 E HA 0.736 5.089 4.350 0.005 0.000 0.264 171 E C -1.471 175.148 176.600 0.032 0.000 0.923 171 E CA -0.499 55.913 56.400 0.020 0.000 0.796 171 E CB 2.137 31.847 29.700 0.018 0.000 1.262 171 E HN 0.328 nan 8.360 nan 0.000 0.428 172 S N 0.413 116.134 115.700 0.034 0.000 2.550 172 S HA 0.780 5.253 4.470 0.005 0.000 0.270 172 S C -1.637 172.990 174.600 0.046 0.000 1.145 172 S CA -0.534 57.694 58.200 0.046 0.000 0.852 172 S CB 1.038 64.265 63.200 0.045 0.000 1.119 172 S HN 0.261 nan 8.310 nan 0.000 0.465 173 S N 1.550 117.285 115.700 0.058 0.000 2.572 173 S HA 0.630 5.103 4.470 0.005 0.000 0.274 173 S C -0.929 173.711 174.600 0.068 0.000 1.150 173 S CA -0.628 57.607 58.200 0.058 0.000 0.944 173 S CB 1.521 64.757 63.200 0.060 0.000 1.071 173 S HN 1.362 nan 8.310 nan 0.000 0.479 174 V N 0.717 120.666 119.914 0.057 0.000 2.555 174 V HA 0.930 5.053 4.120 0.005 0.000 0.302 174 V C -0.804 175.323 176.094 0.055 0.000 1.038 174 V CA -0.608 61.725 62.300 0.055 0.000 0.887 174 V CB 1.680 33.520 31.823 0.028 0.000 0.991 174 V HN 0.780 nan 8.190 nan 0.000 0.434 175 E N 5.376 125.610 120.200 0.056 0.000 2.260 175 E HA 0.559 4.912 4.350 0.005 0.000 0.266 175 E C -2.975 173.611 176.600 -0.023 0.000 0.887 175 E CA -1.910 54.516 56.400 0.043 0.000 0.777 175 E CB 2.888 32.641 29.700 0.088 0.000 1.205 175 E HN 0.723 nan 8.360 nan 0.000 0.414 176 P HA 0.095 nan 4.420 nan 0.000 0.276 176 P C -0.633 176.551 177.300 -0.194 0.000 1.253 176 P CA -0.221 62.826 63.100 -0.089 0.000 0.766 176 P CB 0.874 32.547 31.700 -0.046 0.000 0.845 177 V N 3.901 123.641 119.914 -0.291 0.000 2.435 177 V HA 0.352 4.475 4.120 0.005 0.000 0.290 177 V C 0.336 176.244 176.094 -0.309 0.000 1.030 177 V CA -0.086 61.888 62.300 -0.543 0.000 0.881 177 V CB 1.705 33.089 31.823 -0.732 0.000 0.983 177 V HN 0.524 nan 8.190 nan 0.000 0.445 178 S N 3.090 118.668 115.700 -0.203 0.000 2.779 178 S HA 0.393 4.866 4.470 0.005 0.000 0.293 178 S C -0.749 173.877 174.600 0.043 0.000 1.150 178 S CA -0.451 57.711 58.200 -0.065 0.000 1.057 178 S CB 1.115 64.311 63.200 -0.006 0.000 1.021 178 S HN 0.741 nan 8.310 nan 0.000 0.485 179 c N 4.882 123.500 118.600 0.029 0.000 2.335 179 c HA 0.393 4.965 4.570 0.005 0.000 0.318 179 c C -1.521 172.631 174.090 0.103 0.000 1.150 179 c CA -1.383 55.028 56.329 0.137 0.000 1.466 179 c CB 0.717 43.375 42.510 0.247 0.000 2.024 179 c HN 0.611 nan 8.230 nan 0.000 0.429 180 P HA -0.044 nan 4.420 nan 0.000 0.222 180 P C 0.017 177.368 177.300 0.086 0.000 1.153 180 P CA 0.784 63.926 63.100 0.071 0.000 0.798 180 P CB -0.040 31.697 31.700 0.062 0.000 0.796 181 E N -0.288 119.978 120.200 0.111 0.000 2.332 181 E HA -0.243 4.110 4.350 0.005 0.000 0.162 181 E C 0.110 176.757 176.600 0.078 0.000 1.637 181 E CA 0.740 57.208 56.400 0.112 0.000 0.654 181 E CB -1.358 28.433 29.700 0.152 0.000 1.072 181 E HN 0.327 nan 8.360 nan 0.000 0.336 182 K N 0.000 120.438 120.400 0.063 0.000 2.780 182 K HA 0.000 4.323 4.320 0.005 0.000 0.191 182 K CA 0.000 56.315 56.287 0.046 0.000 0.838 182 K CB 0.000 32.525 32.500 0.041 0.000 1.064 182 K HN 0.000 nan 8.250 nan 0.000 0.543