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 2wew_1_A DATA FIRST_RESID 18 DATA SEQUENCE SHMNQcPEHS QLTTLGVDGK EFPEVHLGQW YFIAGAAPTK EELATFDPVD DATA SEQUENCE NIVFNMAAGS APMQLHLRAT IRMKDGLcVP RKWIYHLTEG STDLRTEGRP DATA SEQUENCE DMKTELFSSS CPGGIMLNET GQGYQRFLLY NRSPHPPEKC VEEFKSLTSc DATA SEQUENCE LDSKAFLLTP RNQEAcELSN 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 18 S HA 0.000 nan 4.470 nan 0.000 0.327 18 S C 0.000 174.583 174.600 -0.028 0.000 1.055 18 S CA 0.000 58.161 58.200 -0.065 0.000 1.107 18 S CB 0.000 63.188 63.200 -0.019 0.000 0.593 19 H N 0.546 119.616 119.070 0.000 0.000 2.948 19 H HA 0.552 5.106 4.556 -0.003 0.000 0.315 19 H C -0.409 174.918 175.328 -0.001 0.000 1.360 19 H CA -0.891 55.157 56.048 -0.000 0.000 1.125 19 H CB 0.733 30.494 29.762 -0.001 0.000 1.844 19 H HN 0.762 nan 8.280 nan 0.000 0.529 20 M N 1.231 120.883 119.600 0.086 0.000 2.297 20 M HA -0.257 4.222 4.480 -0.003 0.000 0.200 20 M C -0.465 175.848 176.300 0.021 0.000 0.414 20 M CA 0.961 56.269 55.300 0.012 0.000 0.449 20 M CB -1.274 31.331 32.600 0.009 0.000 1.436 20 M HN 0.652 nan 8.290 nan 0.000 0.912 21 N N -1.397 117.320 118.700 0.029 0.000 2.193 21 N HA 0.172 4.910 4.740 -0.003 0.000 0.236 21 N C -0.469 175.054 175.510 0.022 0.000 1.347 21 N CA -0.302 52.762 53.050 0.024 0.000 0.812 21 N CB 0.457 38.965 38.487 0.034 0.000 1.297 21 N HN 0.588 nan 8.380 nan 0.000 0.499 22 Q N 0.026 119.836 119.800 0.018 0.000 2.297 22 Q HA 0.589 4.927 4.340 -0.003 0.000 0.268 22 Q C -0.673 175.331 176.000 0.007 0.000 1.045 22 Q CA -0.806 55.011 55.803 0.023 0.000 0.861 22 Q CB 2.232 30.989 28.738 0.033 0.000 1.344 22 Q HN 0.130 nan 8.270 nan 0.000 0.452 23 c N 1.586 120.197 118.600 0.019 0.000 2.362 23 c HA 0.476 5.045 4.570 -0.003 0.000 0.363 23 c C -1.878 172.223 174.090 0.018 0.000 1.220 23 c CA -1.086 55.232 56.329 -0.017 0.000 2.379 23 c CB -0.037 42.435 42.510 -0.063 0.000 2.351 23 c HN 0.672 nan 8.230 nan 0.000 0.582 24 P HA 0.065 nan 4.420 nan 0.000 0.267 24 P C -0.319 177.061 177.300 0.134 0.000 1.201 24 P CA 0.126 63.236 63.100 0.017 0.000 0.775 24 P CB 0.291 31.972 31.700 -0.033 0.000 0.854 25 E N 2.791 123.062 120.200 0.118 0.000 2.465 25 E HA -0.032 4.316 4.350 -0.003 0.000 0.260 25 E C -0.291 176.445 176.600 0.227 0.000 0.980 25 E CA 0.196 56.681 56.400 0.142 0.000 0.927 25 E CB 0.071 29.815 29.700 0.074 0.000 0.934 25 E HN 0.539 nan 8.360 nan 0.000 0.459 26 H N 0.554 119.661 119.070 0.062 0.000 3.085 26 H HA 0.393 4.947 4.556 -0.003 0.000 0.356 26 H C -1.697 173.757 175.328 0.209 0.000 1.178 26 H CA -1.011 55.107 56.048 0.118 0.000 1.214 26 H CB 0.916 30.706 29.762 0.047 0.000 1.881 26 H HN 0.361 nan 8.280 nan 0.000 0.538 27 S N 2.218 118.049 115.700 0.218 0.000 2.548 27 S HA 0.311 4.779 4.470 -0.003 0.000 0.286 27 S C -0.466 174.199 174.600 0.109 0.000 1.098 27 S CA -1.049 57.213 58.200 0.104 0.000 0.930 27 S CB 2.953 66.169 63.200 0.026 0.000 1.070 27 S HN 0.747 nan 8.310 nan 0.000 0.480 28 Q N 1.576 121.262 119.800 -0.189 0.000 2.314 28 Q HA 0.364 4.702 4.340 -0.003 0.000 0.258 28 Q C -0.593 175.220 176.000 -0.312 0.000 0.954 28 Q CA -0.483 54.955 55.803 -0.607 0.000 0.890 28 Q CB 0.468 28.821 28.738 -0.641 0.000 1.210 28 Q HN 0.707 nan 8.270 nan 0.000 0.410 29 L N 2.588 123.627 121.223 -0.305 0.000 2.485 29 L HA 0.120 4.458 4.340 -0.003 0.000 0.275 29 L C 0.367 177.086 176.870 -0.251 0.000 1.207 29 L CA 0.450 55.174 54.840 -0.194 0.000 0.855 29 L CB 0.630 42.588 42.059 -0.168 0.000 1.114 29 L HN 0.671 nan 8.230 nan 0.000 0.485 30 T N 0.319 114.761 114.554 -0.186 0.000 2.906 30 T HA 0.218 4.566 4.350 -0.003 0.000 0.295 30 T C 0.484 175.079 174.700 -0.175 0.000 1.061 30 T CA -0.394 61.592 62.100 -0.190 0.000 1.000 30 T CB 1.936 70.732 68.868 -0.120 0.000 1.103 30 T HN 0.598 nan 8.240 nan 0.000 0.486 31 T N 2.323 116.770 114.554 -0.178 0.000 3.163 31 T HA 0.345 4.693 4.350 -0.003 0.000 0.252 31 T C 0.686 175.360 174.700 -0.044 0.000 1.056 31 T CA 0.034 62.072 62.100 -0.103 0.000 0.947 31 T CB -0.380 68.421 68.868 -0.112 0.000 1.016 31 T HN 0.253 nan 8.240 nan 0.000 0.554 32 L N 1.082 122.276 121.223 -0.048 0.000 2.466 32 L HA 0.554 4.893 4.340 -0.003 0.000 0.257 32 L C 1.135 177.999 176.870 -0.009 0.000 1.189 32 L CA 0.124 54.948 54.840 -0.027 0.000 0.813 32 L CB 0.264 42.303 42.059 -0.033 0.000 1.118 32 L HN 0.384 nan 8.230 nan 0.000 0.471 33 G N 0.575 109.373 108.800 -0.003 0.000 2.758 33 G HA2 -0.152 3.806 3.960 -0.003 0.000 0.686 33 G HA3 -0.152 3.806 3.960 -0.003 0.000 0.686 33 G C -0.728 174.179 174.900 0.011 0.000 1.389 33 G CA -0.746 44.356 45.100 0.004 0.000 0.845 33 G HN 0.548 nan 8.290 nan 0.000 0.572 34 V N 1.383 121.304 119.914 0.012 0.000 2.557 34 V HA 0.351 4.469 4.120 -0.003 0.000 0.301 34 V C 1.152 177.258 176.094 0.020 0.000 1.026 34 V CA 1.420 63.729 62.300 0.015 0.000 1.137 34 V CB 0.822 32.653 31.823 0.013 0.000 0.917 34 V HN 1.212 nan 8.190 nan 0.000 0.484 35 D N 2.758 123.173 120.400 0.025 0.000 2.802 35 D HA -0.146 4.492 4.640 -0.003 0.000 0.191 35 D C 1.516 177.845 176.300 0.048 0.000 0.962 35 D CA 1.215 55.235 54.000 0.032 0.000 1.004 35 D CB -1.452 39.366 40.800 0.030 0.000 1.055 35 D HN 0.772 nan 8.370 nan 0.000 0.451 36 G N 0.604 109.430 108.800 0.043 0.000 2.442 36 G HA2 -0.276 3.682 3.960 -0.003 0.000 0.219 36 G HA3 -0.276 3.682 3.960 -0.003 0.000 0.219 36 G C 1.317 176.274 174.900 0.094 0.000 1.141 36 G CA 0.767 45.898 45.100 0.053 0.000 0.763 36 G HN 0.195 nan 8.290 nan 0.000 0.554 37 K N 0.847 121.295 120.400 0.080 0.000 2.546 37 K HA 0.072 4.390 4.320 -0.003 0.000 0.198 37 K C 1.530 178.184 176.600 0.090 0.000 1.028 37 K CA 0.071 56.417 56.287 0.098 0.000 1.150 37 K CB 0.193 32.732 32.500 0.066 0.000 0.876 37 K HN 0.528 nan 8.250 nan 0.000 0.508 38 E N -0.232 120.024 120.200 0.092 0.000 2.482 38 E HA -0.063 4.286 4.350 -0.003 0.000 0.196 38 E C 0.010 176.672 176.600 0.103 0.000 1.047 38 E CA 0.066 56.506 56.400 0.065 0.000 0.869 38 E CB 0.052 29.777 29.700 0.042 0.000 0.836 38 E HN 0.120 nan 8.360 nan 0.000 0.520 39 F N 2.116 122.084 119.950 0.030 0.000 2.404 39 F HA 0.218 4.742 4.527 -0.006 0.000 0.345 39 F C -1.827 174.003 175.800 0.051 0.000 1.110 39 F CA -2.508 55.534 58.000 0.071 0.000 1.130 39 F CB 1.321 40.376 39.000 0.092 0.000 1.129 39 F HN -0.198 nan 8.300 nan 0.000 0.500 40 P HA -0.006 nan 4.420 nan 0.000 0.261 40 P C 0.583 177.706 177.300 -0.296 0.000 1.268 40 P CA 0.416 63.004 63.100 -0.852 0.000 0.833 40 P CB -0.055 31.131 31.700 -0.857 0.000 1.231 41 E N 1.118 121.218 120.200 -0.165 0.000 2.153 41 E HA -0.130 4.218 4.350 -0.003 0.000 0.194 41 E C 1.691 178.229 176.600 -0.104 0.000 0.988 41 E CA 1.634 57.974 56.400 -0.100 0.000 0.811 41 E CB -1.081 28.582 29.700 -0.062 0.000 0.746 41 E HN 0.181 nan 8.360 nan 0.000 0.466 42 V N -0.729 119.085 119.914 -0.167 0.000 2.759 42 V HA -0.140 3.978 4.120 -0.003 0.000 0.256 42 V C 1.554 177.488 176.094 -0.267 0.000 1.080 42 V CA 1.578 63.735 62.300 -0.238 0.000 1.101 42 V CB -0.865 30.779 31.823 -0.299 0.000 0.698 42 V HN 0.284 nan 8.190 nan 0.000 0.477 43 H N 0.020 119.147 119.070 0.094 0.000 2.529 43 H HA 0.464 5.018 4.556 -0.003 0.000 0.277 43 H C 0.859 176.363 175.328 0.293 0.000 1.004 43 H CA -0.308 55.902 56.048 0.270 0.000 1.167 43 H CB 0.162 30.038 29.762 0.190 0.000 1.445 43 H HN 0.403 nan 8.280 nan 0.000 0.554 44 L N 0.100 121.425 121.223 0.169 0.000 2.464 44 L HA 0.309 4.647 4.340 -0.003 0.000 0.264 44 L C 1.299 178.226 176.870 0.096 0.000 1.199 44 L CA 0.797 55.712 54.840 0.125 0.000 0.818 44 L CB 0.589 42.665 42.059 0.027 0.000 1.102 44 L HN 0.444 nan 8.230 nan 0.000 0.473 45 G N 1.267 110.110 108.800 0.071 0.000 2.428 45 G HA2 -0.172 3.787 3.960 -0.003 0.000 0.202 45 G HA3 -0.172 3.787 3.960 -0.003 0.000 0.202 45 G C -1.119 173.756 174.900 -0.042 0.000 1.247 45 G CA -0.431 44.653 45.100 -0.028 0.000 1.020 45 G HN 0.653 nan 8.290 nan 0.000 0.529 46 Q N -0.889 118.799 119.800 -0.187 0.000 2.227 46 Q HA 0.646 4.984 4.340 -0.003 0.000 0.245 46 Q C -1.239 174.570 176.000 -0.317 0.000 0.926 46 Q CA -0.737 54.977 55.803 -0.149 0.000 0.895 46 Q CB 1.064 29.711 28.738 -0.151 0.000 1.230 46 Q HN 0.579 nan 8.270 nan 0.000 0.450 47 W N 1.313 122.603 121.300 -0.016 0.000 3.167 47 W HA 0.431 5.090 4.660 -0.002 0.000 0.324 47 W C -1.587 174.994 176.519 0.104 0.000 1.230 47 W CA -0.485 56.920 57.345 0.101 0.000 1.184 47 W CB 1.393 30.901 29.460 0.081 0.000 1.414 47 W HN 0.516 nan 8.180 nan 0.000 0.551 48 Y N 1.724 122.394 120.300 0.616 0.000 2.409 48 Y HA 0.426 4.975 4.550 -0.002 0.000 0.343 48 Y C -0.212 176.046 175.900 0.597 0.000 0.973 48 Y CA -1.188 57.228 58.100 0.527 0.000 1.064 48 Y CB 1.226 39.850 38.460 0.274 0.000 1.207 48 Y HN 0.189 nan 8.280 nan 0.000 0.452 49 F N 4.622 124.920 119.950 0.580 0.000 2.456 49 F HA 0.237 4.763 4.527 -0.001 0.000 0.358 49 F C 0.047 175.802 175.800 -0.075 0.000 1.095 49 F CA -0.386 57.685 58.000 0.119 0.000 1.216 49 F CB 0.468 39.628 39.000 0.267 0.000 1.125 49 F HN 0.412 nan 8.300 nan 0.000 0.549 50 I N 3.952 124.074 120.570 -0.748 0.000 3.812 50 I HA 0.391 4.559 4.170 -0.003 0.000 0.292 50 I C 0.580 176.150 176.117 -0.912 0.000 1.206 50 I CA 0.556 61.478 61.300 -0.629 0.000 1.370 50 I CB -0.918 36.860 38.000 -0.371 0.000 1.328 50 I HN 0.587 nan 8.210 nan 0.000 0.453 51 A N -0.262 121.849 122.820 -1.183 0.000 2.597 51 A HA 0.743 5.061 4.320 -0.003 0.000 0.292 51 A C -0.639 176.579 177.584 -0.609 0.000 1.057 51 A CA 0.061 51.569 52.037 -0.883 0.000 0.674 51 A CB 1.085 19.823 19.000 -0.437 0.000 1.278 51 A HN 0.239 nan 8.150 nan 0.000 0.416 52 G N -0.872 107.746 108.800 -0.303 0.000 2.574 52 G HA2 0.930 4.888 3.960 -0.003 0.000 0.299 52 G HA3 0.930 4.888 3.960 -0.003 0.000 0.299 52 G C -0.710 174.289 174.900 0.166 0.000 1.298 52 G CA 0.035 45.219 45.100 0.141 0.000 0.952 52 G HN 2.083 nan 8.290 nan 0.000 0.477 53 A N -0.725 122.302 122.820 0.345 0.000 2.520 53 A HA 1.035 5.354 4.320 -0.003 0.000 0.298 53 A C -0.378 177.385 177.584 0.299 0.000 1.051 53 A CA 0.029 52.219 52.037 0.255 0.000 0.690 53 A CB 1.698 20.761 19.000 0.105 0.000 1.281 53 A HN 2.375 nan 8.150 nan 0.000 0.402 54 A N 1.898 124.854 122.820 0.227 0.000 2.610 54 A HA 0.857 5.175 4.320 -0.003 0.000 0.291 54 A C -2.739 174.935 177.584 0.151 0.000 1.086 54 A CA -1.250 50.906 52.037 0.198 0.000 0.677 54 A CB 0.566 19.668 19.000 0.170 0.000 1.278 54 A HN 0.359 nan 8.150 nan 0.000 0.414 55 P HA -0.037 nan 4.420 nan 0.000 0.218 55 P C 0.618 177.965 177.300 0.077 0.000 1.148 55 P CA 2.325 65.481 63.100 0.093 0.000 0.822 55 P CB 0.082 31.830 31.700 0.079 0.000 0.784 56 T N -5.653 108.949 114.554 0.080 0.000 2.896 56 T HA 0.357 4.705 4.350 -0.003 0.000 0.297 56 T C 0.691 175.434 174.700 0.072 0.000 1.108 56 T CA -1.001 61.138 62.100 0.066 0.000 1.004 56 T CB 2.117 71.015 68.868 0.050 0.000 1.159 56 T HN -0.226 nan 8.240 nan 0.000 0.499 57 K N 0.300 120.738 120.400 0.063 0.000 2.152 57 K HA -0.173 4.145 4.320 -0.003 0.000 0.206 57 K C 1.564 178.194 176.600 0.049 0.000 1.048 57 K CA 1.825 58.151 56.287 0.064 0.000 0.933 57 K CB -0.133 32.400 32.500 0.054 0.000 0.721 57 K HN 0.695 nan 8.250 nan 0.000 0.447 58 E N 0.589 120.808 120.200 0.031 0.000 2.204 58 E HA -0.160 4.189 4.350 -0.003 0.000 0.195 58 E C 1.368 177.957 176.600 -0.018 0.000 0.990 58 E CA 1.204 57.607 56.400 0.004 0.000 0.821 58 E CB 0.086 29.785 29.700 -0.001 0.000 0.750 58 E HN 0.384 nan 8.360 nan 0.000 0.477 59 E N -0.354 119.852 120.200 0.010 0.000 2.427 59 E HA -0.017 4.331 4.350 -0.003 0.000 0.196 59 E C 1.090 177.698 176.600 0.013 0.000 1.028 59 E CA 0.398 56.791 56.400 -0.012 0.000 0.864 59 E CB 0.194 29.930 29.700 0.059 0.000 0.813 59 E HN 0.251 nan 8.360 nan 0.000 0.514 60 L N -0.691 120.577 121.223 0.074 0.000 2.664 60 L HA 0.278 4.617 4.340 -0.003 0.000 0.233 60 L C 2.091 179.022 176.870 0.102 0.000 1.113 60 L CA -0.043 54.910 54.840 0.188 0.000 0.896 60 L CB 0.173 42.380 42.059 0.246 0.000 1.163 60 L HN 0.083 nan 8.230 nan 0.000 0.497 61 A N 0.151 122.970 122.820 -0.001 0.000 1.948 61 A HA -0.289 4.029 4.320 -0.003 0.000 0.220 61 A C 2.352 179.892 177.584 -0.073 0.000 1.177 61 A CA 2.578 54.604 52.037 -0.019 0.000 0.636 61 A CB -0.855 18.123 19.000 -0.038 0.000 0.815 61 A HN 0.325 nan 8.150 nan 0.000 0.449 62 T N -1.711 112.709 114.554 -0.223 0.000 2.822 62 T HA -0.144 4.204 4.350 -0.003 0.000 0.270 62 T C 1.059 175.580 174.700 -0.298 0.000 1.064 62 T CA 1.693 63.589 62.100 -0.341 0.000 1.131 62 T CB -0.506 68.032 68.868 -0.549 0.000 0.858 62 T HN 0.396 nan 8.240 nan 0.000 0.483 63 F N 0.909 120.893 119.950 0.057 0.000 2.776 63 F HA 0.302 4.827 4.527 -0.004 0.000 0.300 63 F C 2.148 178.004 175.800 0.093 0.000 1.116 63 F CA -0.610 57.460 58.000 0.116 0.000 1.375 63 F CB -0.186 38.945 39.000 0.219 0.000 1.109 63 F HN 0.187 nan 8.300 nan 0.000 0.585 64 D N 1.209 121.720 120.400 0.185 0.000 2.178 64 D HA -0.095 4.543 4.640 -0.003 0.000 0.201 64 D C -0.693 175.670 176.300 0.104 0.000 0.980 64 D CA 1.370 55.447 54.000 0.128 0.000 0.842 64 D CB -0.936 39.911 40.800 0.079 0.000 0.948 64 D HN 0.243 nan 8.370 nan 0.000 0.472 65 P HA 0.077 nan 4.420 nan 0.000 0.257 65 P C -0.048 177.313 177.300 0.102 0.000 1.325 65 P CA 0.164 63.311 63.100 0.079 0.000 0.850 65 P CB 0.390 32.123 31.700 0.054 0.000 1.324 66 V N 1.187 121.192 119.914 0.152 0.000 2.432 66 V HA 0.094 4.212 4.120 -0.003 0.000 0.275 66 V C 1.479 177.656 176.094 0.138 0.000 1.043 66 V CA 0.215 62.623 62.300 0.180 0.000 0.925 66 V CB 1.288 33.298 31.823 0.312 0.000 0.985 66 V HN -0.030 nan 8.190 nan 0.000 0.466 67 D N 3.926 124.394 120.400 0.112 0.000 2.202 67 D HA 0.025 4.663 4.640 -0.003 0.000 0.214 67 D C 0.543 176.901 176.300 0.096 0.000 0.967 67 D CA 1.043 55.093 54.000 0.084 0.000 0.871 67 D CB 0.387 41.227 40.800 0.066 0.000 1.020 67 D HN 0.829 nan 8.370 nan 0.000 0.474 68 N N -1.318 117.462 118.700 0.133 0.000 2.708 68 N HA 0.409 5.147 4.740 -0.003 0.000 0.257 68 N C -1.690 173.950 175.510 0.217 0.000 1.373 68 N CA -0.816 52.340 53.050 0.177 0.000 0.843 68 N CB 1.408 39.990 38.487 0.159 0.000 1.503 68 N HN -0.025 nan 8.380 nan 0.000 0.504 69 I N 0.417 121.164 120.570 0.296 0.000 2.569 69 I HA 0.475 4.643 4.170 -0.003 0.000 0.290 69 I C -1.023 175.169 176.117 0.125 0.000 1.088 69 I CA -1.353 60.030 61.300 0.138 0.000 1.047 69 I CB 2.046 40.110 38.000 0.106 0.000 1.237 69 I HN 0.426 nan 8.210 nan 0.000 0.421 70 V N 6.751 126.582 119.914 -0.138 0.000 2.547 70 V HA 0.600 4.719 4.120 -0.003 0.000 0.299 70 V C -1.091 174.761 176.094 -0.403 0.000 1.040 70 V CA -0.260 61.888 62.300 -0.254 0.000 0.913 70 V CB 1.769 33.400 31.823 -0.320 0.000 0.992 70 V HN 0.527 nan 8.190 nan 0.000 0.449 71 F N 4.232 124.129 119.950 -0.088 0.000 2.577 71 F HA 0.566 5.091 4.527 -0.004 0.000 0.318 71 F C 0.034 175.807 175.800 -0.045 0.000 1.065 71 F CA -0.751 57.215 58.000 -0.056 0.000 0.929 71 F CB 2.063 41.049 39.000 -0.023 0.000 1.237 71 F HN 0.499 nan 8.300 nan 0.000 0.468 72 N N 1.884 120.657 118.700 0.123 0.000 2.410 72 N HA 0.481 5.219 4.740 -0.003 0.000 0.287 72 N C -1.565 174.000 175.510 0.093 0.000 1.044 72 N CA -0.538 52.565 53.050 0.088 0.000 0.881 72 N CB 1.399 39.891 38.487 0.008 0.000 1.405 72 N HN 0.569 nan 8.380 nan 0.000 0.490 73 M N 3.722 123.410 119.600 0.147 0.000 2.157 73 M HA 0.762 5.240 4.480 -0.003 0.000 0.354 73 M C -1.192 175.153 176.300 0.075 0.000 1.170 73 M CA -0.374 54.991 55.300 0.107 0.000 1.060 73 M CB 1.069 33.762 32.600 0.155 0.000 1.615 73 M HN 0.593 nan 8.290 nan 0.000 0.460 74 A N 3.779 126.636 122.820 0.060 0.000 2.469 74 A HA 0.942 5.260 4.320 -0.003 0.000 0.299 74 A C -0.740 176.875 177.584 0.052 0.000 1.098 74 A CA -0.636 51.425 52.037 0.041 0.000 0.737 74 A CB 0.882 19.890 19.000 0.013 0.000 1.312 74 A HN 1.144 nan 8.150 nan 0.000 0.414 75 A N 0.370 123.202 122.820 0.021 0.000 2.531 75 A HA 0.498 4.816 4.320 -0.003 0.000 0.236 75 A C 0.900 178.525 177.584 0.068 0.000 1.062 75 A CA 0.636 52.687 52.037 0.023 0.000 0.760 75 A CB -0.348 18.650 19.000 -0.003 0.000 0.995 75 A HN 1.879 nan 8.150 nan 0.000 0.501 76 G N -0.112 108.755 108.800 0.112 0.000 2.557 76 G HA2 0.417 4.376 3.960 -0.003 0.000 0.292 76 G HA3 0.417 4.376 3.960 -0.003 0.000 0.292 76 G C 0.758 175.729 174.900 0.118 0.000 1.237 76 G CA 0.215 45.474 45.100 0.265 0.000 0.978 76 G HN 0.728 nan 8.290 nan 0.000 0.498 77 S N -0.624 115.171 115.700 0.159 0.000 2.603 77 S HA 0.446 4.914 4.470 -0.003 0.000 0.220 77 S C 0.728 175.360 174.600 0.053 0.000 0.967 77 S CA 0.557 58.793 58.200 0.060 0.000 0.920 77 S CB -0.005 63.237 63.200 0.070 0.000 0.773 77 S HN 0.997 nan 8.310 nan 0.000 0.529 78 A N 1.224 124.077 122.820 0.054 0.000 2.594 78 A HA 0.681 4.999 4.320 -0.003 0.000 0.291 78 A C -2.080 175.514 177.584 0.016 0.000 1.105 78 A CA -1.463 50.592 52.037 0.031 0.000 0.694 78 A CB 0.365 19.386 19.000 0.034 0.000 1.291 78 A HN 0.003 nan 8.150 nan 0.000 0.410 79 P HA -0.176 nan 4.420 nan 0.000 0.214 79 P C 0.688 177.995 177.300 0.013 0.000 1.172 79 P CA 1.606 64.716 63.100 0.018 0.000 0.925 79 P CB 0.016 31.732 31.700 0.026 0.000 0.793 80 M N -0.101 119.506 119.600 0.013 0.000 3.462 80 M HA 0.202 4.680 4.480 -0.003 0.000 0.219 80 M C 0.419 176.691 176.300 -0.047 0.000 1.207 80 M CA 0.062 55.372 55.300 0.016 0.000 1.284 80 M CB 0.210 32.846 32.600 0.061 0.000 1.160 80 M HN 0.081 nan 8.290 nan 0.000 0.598 81 Q N 1.593 121.345 119.800 -0.080 0.000 2.340 81 Q HA 0.657 4.995 4.340 -0.003 0.000 0.276 81 Q C -2.186 173.775 176.000 -0.064 0.000 1.048 81 Q CA -0.653 55.041 55.803 -0.181 0.000 0.832 81 Q CB 2.489 31.047 28.738 -0.301 0.000 1.373 81 Q HN 0.532 nan 8.270 nan 0.000 0.409 82 L N 2.602 123.800 121.223 -0.042 0.000 2.342 82 L HA 0.559 4.897 4.340 -0.003 0.000 0.271 82 L C -0.446 176.407 176.870 -0.028 0.000 1.008 82 L CA -1.041 53.816 54.840 0.029 0.000 0.818 82 L CB 2.076 44.179 42.059 0.073 0.000 1.296 82 L HN 0.647 nan 8.230 nan 0.000 0.427 83 H N 3.042 122.097 119.070 -0.025 0.000 2.488 83 H HA 0.382 4.937 4.556 -0.002 0.000 0.322 83 H C -1.090 174.178 175.328 -0.101 0.000 1.078 83 H CA -0.623 55.387 56.048 -0.063 0.000 1.260 83 H CB 2.546 32.275 29.762 -0.055 0.000 1.425 83 H HN 0.185 nan 8.280 nan 0.000 0.471 84 L N 4.210 125.333 121.223 -0.166 0.000 2.313 84 L HA 0.394 4.733 4.340 -0.003 0.000 0.283 84 L C -0.379 176.277 176.870 -0.358 0.000 1.013 84 L CA -0.398 54.259 54.840 -0.306 0.000 0.816 84 L CB 1.263 42.937 42.059 -0.642 0.000 1.236 84 L HN 0.521 nan 8.230 nan 0.000 0.419 85 R N 3.181 123.552 120.500 -0.215 0.000 2.740 85 R HA 0.942 5.280 4.340 -0.003 0.000 0.282 85 R C -1.542 174.626 176.300 -0.221 0.000 0.969 85 R CA -0.596 55.385 56.100 -0.198 0.000 0.918 85 R CB 1.957 32.195 30.300 -0.102 0.000 1.175 85 R HN 0.812 nan 8.270 nan 0.000 0.464 86 A N 1.523 124.171 122.820 -0.287 0.000 2.549 86 A HA 0.615 4.933 4.320 -0.003 0.000 0.297 86 A C -1.301 176.111 177.584 -0.286 0.000 1.061 86 A CA -0.637 51.129 52.037 -0.452 0.000 0.690 86 A CB 2.171 20.754 19.000 -0.695 0.000 1.287 86 A HN 0.592 nan 8.150 nan 0.000 0.402 87 T N 1.998 116.384 114.554 -0.280 0.000 2.812 87 T HA 0.562 4.910 4.350 -0.003 0.000 0.282 87 T C -0.431 174.189 174.700 -0.133 0.000 0.990 87 T CA -0.071 61.939 62.100 -0.151 0.000 0.960 87 T CB 0.789 69.604 68.868 -0.088 0.000 0.948 87 T HN 0.451 nan 8.240 nan 0.000 0.438 88 I N 2.808 123.342 120.570 -0.061 0.000 2.304 88 I HA 0.404 4.573 4.170 -0.003 0.000 0.291 88 I C 0.435 176.572 176.117 0.033 0.000 1.018 88 I CA -0.851 60.451 61.300 0.005 0.000 1.260 88 I CB 0.993 39.022 38.000 0.048 0.000 1.390 88 I HN 0.321 nan 8.210 nan 0.000 0.475 89 R N 7.358 127.892 120.500 0.056 0.000 2.242 89 R HA 0.306 4.644 4.340 -0.003 0.000 0.334 89 R C -0.350 175.995 176.300 0.076 0.000 1.071 89 R CA -0.135 56.002 56.100 0.062 0.000 0.922 89 R CB 0.349 30.690 30.300 0.069 0.000 1.023 89 R HN 0.431 nan 8.270 nan 0.000 0.458 90 M N 3.939 123.576 119.600 0.062 0.000 2.228 90 M HA 0.129 4.607 4.480 -0.003 0.000 0.326 90 M C 1.111 177.445 176.300 0.057 0.000 1.122 90 M CA 0.190 55.529 55.300 0.064 0.000 1.161 90 M CB 0.681 33.310 32.600 0.049 0.000 1.437 90 M HN 0.572 nan 8.290 nan 0.000 0.465 91 K N 0.742 121.176 120.400 0.057 0.000 2.209 91 K HA -0.176 4.142 4.320 -0.003 0.000 0.204 91 K C 0.878 177.499 176.600 0.036 0.000 1.048 91 K CA 1.541 57.856 56.287 0.046 0.000 0.940 91 K CB -0.178 32.349 32.500 0.046 0.000 0.729 91 K HN 0.658 nan 8.250 nan 0.000 0.451 92 D N -0.488 119.933 120.400 0.034 0.000 2.352 92 D HA -0.029 4.609 4.640 -0.003 0.000 0.232 92 D C 1.140 177.456 176.300 0.025 0.000 1.055 92 D CA 0.928 54.944 54.000 0.027 0.000 0.891 92 D CB 0.110 40.924 40.800 0.023 0.000 0.897 92 D HN 0.306 nan 8.370 nan 0.000 0.529 93 G N -0.100 108.717 108.800 0.029 0.000 2.241 93 G HA2 -0.263 3.695 3.960 -0.003 0.000 0.244 93 G HA3 -0.263 3.695 3.960 -0.003 0.000 0.244 93 G C 0.234 175.150 174.900 0.026 0.000 0.998 93 G CA 0.222 45.338 45.100 0.027 0.000 0.621 93 G HN 0.414 nan 8.290 nan 0.000 0.519 94 L N 0.736 121.974 121.223 0.025 0.000 2.439 94 L HA 0.463 4.801 4.340 -0.003 0.000 0.269 94 L C 0.667 177.551 176.870 0.024 0.000 1.179 94 L CA -0.611 54.242 54.840 0.022 0.000 0.828 94 L CB 0.969 43.039 42.059 0.020 0.000 1.106 94 L HN 0.235 nan 8.230 nan 0.000 0.467 95 c N 2.600 121.210 118.600 0.018 0.000 2.322 95 c HA 0.565 5.134 4.570 -0.003 0.000 0.324 95 c C 0.154 174.250 174.090 0.010 0.000 1.284 95 c CA -0.683 55.655 56.329 0.014 0.000 1.606 95 c CB 1.074 43.589 42.510 0.009 0.000 2.251 95 c HN 0.472 nan 8.230 nan 0.000 0.502 96 V N 6.065 125.984 119.914 0.009 0.000 2.349 96 V HA 0.367 4.485 4.120 -0.003 0.000 0.284 96 V C -2.226 173.866 176.094 -0.004 0.000 1.014 96 V CA -1.271 61.034 62.300 0.009 0.000 0.826 96 V CB 1.496 33.331 31.823 0.021 0.000 1.009 96 V HN 0.726 nan 8.190 nan 0.000 0.431 97 P HA 0.473 nan 4.420 nan 0.000 0.279 97 P C -0.748 176.555 177.300 0.005 0.000 1.239 97 P CA -0.407 62.680 63.100 -0.021 0.000 0.789 97 P CB 1.010 32.700 31.700 -0.018 0.000 0.933 98 R N 1.858 122.354 120.500 -0.007 0.000 2.837 98 R HA 0.656 4.994 4.340 -0.003 0.000 0.271 98 R C -0.468 175.826 176.300 -0.010 0.000 0.993 98 R CA -0.884 55.258 56.100 0.071 0.000 0.931 98 R CB 2.694 33.121 30.300 0.212 0.000 1.206 98 R HN 0.502 nan 8.270 nan 0.000 0.474 99 K N 1.216 121.666 120.400 0.083 0.000 2.543 99 K HA 0.445 4.763 4.320 -0.003 0.000 0.255 99 K C -1.794 174.902 176.600 0.161 0.000 0.934 99 K CA -0.640 55.634 56.287 -0.021 0.000 0.810 99 K CB 1.828 34.342 32.500 0.024 0.000 1.315 99 K HN 0.627 nan 8.250 nan 0.000 0.433 100 W N 2.996 124.248 121.300 -0.081 0.000 2.988 100 W HA 0.612 5.269 4.660 -0.005 0.000 0.355 100 W C -1.791 174.566 176.519 -0.270 0.000 1.233 100 W CA -1.013 56.229 57.345 -0.172 0.000 1.176 100 W CB 0.495 29.823 29.460 -0.220 0.000 1.477 100 W HN 0.243 nan 8.180 nan 0.000 0.582 101 I N 2.478 123.060 120.570 0.020 0.000 2.406 101 I HA 0.284 4.452 4.170 -0.003 0.000 0.290 101 I C -1.088 175.012 176.117 -0.028 0.000 0.999 101 I CA -1.139 60.066 61.300 -0.158 0.000 1.124 101 I CB 1.008 38.878 38.000 -0.216 0.000 1.289 101 I HN 0.321 nan 8.210 nan 0.000 0.441 102 Y N 4.103 124.443 120.300 0.067 0.000 2.352 102 Y HA 0.391 4.938 4.550 -0.006 0.000 0.326 102 Y C -0.027 175.869 175.900 -0.007 0.000 1.166 102 Y CA -0.371 57.801 58.100 0.121 0.000 1.182 102 Y CB 0.893 39.411 38.460 0.096 0.000 1.216 102 Y HN 0.428 nan 8.280 nan 0.000 0.474 103 H N 2.054 121.267 119.070 0.239 0.000 2.466 103 H HA 0.509 5.067 4.556 0.004 0.000 0.338 103 H C -0.759 174.644 175.328 0.125 0.000 1.091 103 H CA -0.561 55.568 56.048 0.135 0.000 1.207 103 H CB 0.930 30.746 29.762 0.091 0.000 1.466 103 H HN 0.454 nan 8.280 nan 0.000 0.493 104 L N 1.951 123.277 121.223 0.171 0.000 2.360 104 L HA 0.507 4.845 4.340 -0.003 0.000 0.271 104 L C 0.409 177.361 176.870 0.136 0.000 1.057 104 L CA -0.772 54.162 54.840 0.157 0.000 0.803 104 L CB 1.591 43.739 42.059 0.149 0.000 1.207 104 L HN 0.668 nan 8.230 nan 0.000 0.445 105 T N -1.846 112.774 114.554 0.110 0.000 2.861 105 T HA 0.280 4.629 4.350 -0.003 0.000 0.287 105 T C -0.352 174.384 174.700 0.060 0.000 1.003 105 T CA -0.844 61.300 62.100 0.074 0.000 0.977 105 T CB 1.698 70.593 68.868 0.044 0.000 0.996 105 T HN 0.491 nan 8.240 nan 0.000 0.448 106 E N 2.255 122.487 120.200 0.053 0.000 3.025 106 E HA 0.293 4.641 4.350 -0.003 0.000 0.248 106 E C 1.516 178.124 176.600 0.013 0.000 0.938 106 E CA 1.871 58.295 56.400 0.041 0.000 0.958 106 E CB -0.790 28.929 29.700 0.032 0.000 0.898 106 E HN 1.370 nan 8.360 nan 0.000 0.537 107 G N 2.851 111.653 108.800 0.003 0.000 2.136 107 G HA2 -0.252 3.706 3.960 -0.003 0.000 0.242 107 G HA3 -0.252 3.706 3.960 -0.003 0.000 0.242 107 G C 0.148 174.996 174.900 -0.086 0.000 0.989 107 G CA 0.392 45.472 45.100 -0.034 0.000 0.682 107 G HN 0.911 nan 8.290 nan 0.000 0.522 108 S N -1.389 114.244 115.700 -0.111 0.000 2.546 108 S HA 0.720 5.188 4.470 -0.003 0.000 0.274 108 S C 1.005 175.403 174.600 -0.338 0.000 1.121 108 S CA 0.955 59.047 58.200 -0.181 0.000 0.887 108 S CB 1.623 64.761 63.200 -0.104 0.000 1.094 108 S HN 1.177 nan 8.310 nan 0.000 0.474 109 T N -0.310 113.953 114.554 -0.484 0.000 3.069 109 T HA 0.273 4.622 4.350 -0.003 0.000 0.252 109 T C -0.123 174.412 174.700 -0.276 0.000 1.053 109 T CA -0.220 61.432 62.100 -0.747 0.000 0.964 109 T CB -0.386 67.938 68.868 -0.906 0.000 1.005 109 T HN 0.498 nan 8.240 nan 0.000 0.532 110 D N 2.033 122.325 120.400 -0.179 0.000 2.443 110 D HA 0.277 4.915 4.640 -0.003 0.000 0.239 110 D C -0.015 176.256 176.300 -0.049 0.000 1.136 110 D CA 0.058 53.995 54.000 -0.105 0.000 0.879 110 D CB 0.820 41.575 40.800 -0.076 0.000 1.195 110 D HN 0.370 nan 8.370 nan 0.000 0.443 111 L N 2.526 123.698 121.223 -0.085 0.000 2.317 111 L HA 0.499 4.838 4.340 -0.003 0.000 0.281 111 L C 0.599 177.503 176.870 0.056 0.000 1.024 111 L CA -0.814 53.969 54.840 -0.094 0.000 0.810 111 L CB 1.276 43.020 42.059 -0.524 0.000 1.240 111 L HN 0.060 nan 8.230 nan 0.000 0.427 112 R N 1.201 121.815 120.500 0.190 0.000 2.670 112 R HA 0.580 4.918 4.340 -0.003 0.000 0.289 112 R C -0.774 175.727 176.300 0.334 0.000 0.965 112 R CA -0.662 55.560 56.100 0.204 0.000 0.899 112 R CB 2.543 32.904 30.300 0.101 0.000 1.173 112 R HN 0.497 nan 8.270 nan 0.000 0.456 113 T N 0.344 115.026 114.554 0.214 0.000 2.885 113 T HA 0.138 4.487 4.350 -0.003 0.000 0.285 113 T C 0.888 175.586 174.700 -0.003 0.000 1.019 113 T CA -0.571 61.593 62.100 0.106 0.000 1.010 113 T CB 1.336 70.157 68.868 -0.079 0.000 1.022 113 T HN 0.468 nan 8.240 nan 0.000 0.466 114 E N 2.142 122.325 120.200 -0.028 0.000 2.265 114 E HA -0.002 4.346 4.350 -0.003 0.000 0.196 114 E C 0.998 177.558 176.600 -0.067 0.000 0.996 114 E CA 0.473 56.830 56.400 -0.071 0.000 0.832 114 E CB -0.068 29.599 29.700 -0.055 0.000 0.756 114 E HN 0.681 nan 8.360 nan 0.000 0.491 115 G N 1.284 110.037 108.800 -0.078 0.000 2.873 115 G HA2 0.420 4.378 3.960 -0.003 0.000 0.340 115 G HA3 0.420 4.378 3.960 -0.003 0.000 0.340 115 G C -0.286 174.566 174.900 -0.080 0.000 1.171 115 G CA -0.443 44.609 45.100 -0.079 0.000 1.113 115 G HN -0.125 nan 8.290 nan 0.000 0.471 116 R N 2.081 122.551 120.500 -0.049 0.000 2.922 116 R HA 0.622 4.960 4.340 -0.003 0.000 0.256 116 R C -1.535 174.740 176.300 -0.041 0.000 1.138 116 R CA -1.748 54.326 56.100 -0.044 0.000 0.995 116 R CB 1.695 31.975 30.300 -0.032 0.000 1.226 116 R HN 0.133 nan 8.270 nan 0.000 0.481 117 P HA -0.141 nan 4.420 nan 0.000 0.221 117 P C -0.156 177.122 177.300 -0.037 0.000 1.145 117 P CA 1.235 64.310 63.100 -0.042 0.000 0.795 117 P CB 0.260 31.934 31.700 -0.043 0.000 0.775 118 D N -0.179 120.199 120.400 -0.037 0.000 2.269 118 D HA -0.027 4.612 4.640 -0.003 0.000 0.208 118 D C 1.370 177.632 176.300 -0.064 0.000 0.963 118 D CA 0.676 54.648 54.000 -0.046 0.000 0.864 118 D CB -0.042 40.733 40.800 -0.041 0.000 0.936 118 D HN 0.366 nan 8.370 nan 0.000 0.505 119 M N 0.278 119.847 119.600 -0.052 0.000 2.423 119 M HA 0.410 4.888 4.480 -0.003 0.000 0.335 119 M C -0.639 175.640 176.300 -0.034 0.000 1.177 119 M CA -0.659 54.601 55.300 -0.066 0.000 1.038 119 M CB 2.255 34.836 32.600 -0.032 0.000 1.641 119 M HN -0.323 nan 8.290 nan 0.000 0.455 120 K N 0.769 121.140 120.400 -0.048 0.000 2.480 120 K HA 0.780 5.099 4.320 -0.003 0.000 0.258 120 K C -1.540 175.053 176.600 -0.012 0.000 0.990 120 K CA -0.793 55.484 56.287 -0.016 0.000 0.857 120 K CB 2.217 34.702 32.500 -0.025 0.000 1.384 120 K HN 0.672 nan 8.250 nan 0.000 0.446 121 T N 1.467 116.017 114.554 -0.006 0.000 2.847 121 T HA 0.252 4.600 4.350 -0.003 0.000 0.291 121 T C -1.207 173.473 174.700 -0.033 0.000 0.998 121 T CA -0.720 61.374 62.100 -0.009 0.000 0.967 121 T CB 1.032 69.879 68.868 -0.035 0.000 0.954 121 T HN 0.542 nan 8.240 nan 0.000 0.441 122 E N 2.624 122.840 120.200 0.027 0.000 2.231 122 E HA 0.477 4.825 4.350 -0.003 0.000 0.277 122 E C -0.550 176.068 176.600 0.029 0.000 0.999 122 E CA -0.680 55.719 56.400 -0.002 0.000 0.827 122 E CB 1.489 31.249 29.700 0.099 0.000 1.101 122 E HN 0.447 nan 8.360 nan 0.000 0.393 123 L N 3.346 124.470 121.223 -0.166 0.000 2.295 123 L HA 0.501 4.840 4.340 -0.003 0.000 0.285 123 L C -0.702 176.014 176.870 -0.257 0.000 1.035 123 L CA -0.568 54.199 54.840 -0.121 0.000 0.806 123 L CB 0.474 42.424 42.059 -0.180 0.000 1.214 123 L HN 0.442 nan 8.230 nan 0.000 0.426 124 F N 0.054 120.022 119.950 0.030 0.000 2.563 124 F HA 0.368 4.893 4.527 -0.003 0.000 0.316 124 F C 0.739 176.586 175.800 0.078 0.000 1.076 124 F CA -0.629 57.421 58.000 0.082 0.000 0.921 124 F CB 2.235 41.341 39.000 0.177 0.000 1.209 124 F HN 0.527 nan 8.300 nan 0.000 0.462 125 S N 0.961 116.818 115.700 0.262 0.000 2.563 125 S HA 0.304 4.772 4.470 -0.003 0.000 0.269 125 S C -0.130 174.616 174.600 0.243 0.000 1.364 125 S CA -0.477 57.853 58.200 0.216 0.000 1.010 125 S CB 1.110 64.419 63.200 0.181 0.000 0.877 125 S HN 0.680 nan 8.310 nan 0.000 0.549 126 S N -0.511 115.309 115.700 0.199 0.000 2.540 126 S HA 0.462 4.930 4.470 -0.003 0.000 0.275 126 S C 0.886 175.576 174.600 0.150 0.000 1.123 126 S CA -0.152 58.156 58.200 0.181 0.000 0.907 126 S CB 1.431 64.737 63.200 0.177 0.000 1.081 126 S HN 1.211 nan 8.310 nan 0.000 0.476 127 S N 2.257 118.034 115.700 0.129 0.000 2.442 127 S HA -0.038 4.431 4.470 -0.003 0.000 0.236 127 S C 0.843 175.500 174.600 0.095 0.000 1.007 127 S CA 0.383 58.643 58.200 0.101 0.000 0.965 127 S CB -1.123 62.125 63.200 0.081 0.000 0.773 127 S HN 0.714 nan 8.310 nan 0.000 0.504 128 C N 4.448 123.811 119.300 0.105 0.000 2.638 128 C HA 0.371 4.829 4.460 -0.003 0.000 0.410 128 C C -2.041 173.019 174.990 0.115 0.000 1.404 128 C CA -1.502 57.576 59.018 0.100 0.000 1.651 128 C CB -0.650 27.152 27.740 0.104 0.000 2.495 128 C HN 0.391 nan 8.230 nan 0.000 0.606 129 P HA 0.253 nan 4.420 nan 0.000 0.268 129 P C 0.886 178.257 177.300 0.118 0.000 1.204 129 P CA 1.522 64.680 63.100 0.098 0.000 0.768 129 P CB 0.313 32.055 31.700 0.070 0.000 0.842 130 G N 1.569 110.453 108.800 0.141 0.000 2.153 130 G HA2 -0.133 3.825 3.960 -0.003 0.000 0.252 130 G HA3 -0.133 3.825 3.960 -0.003 0.000 0.252 130 G C 0.515 175.594 174.900 0.300 0.000 0.994 130 G CA -0.097 45.094 45.100 0.152 0.000 0.698 130 G HN 0.904 nan 8.290 nan 0.000 0.521 131 G N -1.069 107.919 108.800 0.312 0.000 2.471 131 G HA2 0.797 4.755 3.960 -0.003 0.000 0.332 131 G HA3 0.797 4.755 3.960 -0.003 0.000 0.332 131 G C -0.747 174.366 174.900 0.355 0.000 1.176 131 G CA -0.480 44.832 45.100 0.353 0.000 0.949 131 G HN 1.044 nan 8.290 nan 0.000 0.488 132 I N -0.139 120.573 120.570 0.237 0.000 2.775 132 I HA 0.543 4.711 4.170 -0.003 0.000 0.295 132 I C -1.074 175.105 176.117 0.103 0.000 1.287 132 I CA -1.090 60.260 61.300 0.083 0.000 1.029 132 I CB 2.262 40.120 38.000 -0.237 0.000 1.282 132 I HN 0.569 nan 8.210 nan 0.000 0.426 133 M N 7.221 126.923 119.600 0.171 0.000 2.294 133 M HA 0.531 5.010 4.480 -0.003 0.000 0.335 133 M C -1.936 174.550 176.300 0.309 0.000 1.079 133 M CA -0.708 54.740 55.300 0.247 0.000 0.982 133 M CB 1.365 34.153 32.600 0.312 0.000 1.651 133 M HN 0.433 nan 8.290 nan 0.000 0.437 134 L N 4.319 125.726 121.223 0.306 0.000 2.322 134 L HA 0.486 4.824 4.340 -0.003 0.000 0.279 134 L C -0.294 176.764 176.870 0.315 0.000 1.036 134 L CA -0.178 54.824 54.840 0.270 0.000 0.807 134 L CB 1.292 43.451 42.059 0.167 0.000 1.226 134 L HN 0.686 nan 8.230 nan 0.000 0.433 135 N N 1.776 120.638 118.700 0.269 0.000 2.518 135 N HA 0.217 4.955 4.740 -0.003 0.000 0.254 135 N C -1.031 174.475 175.510 -0.008 0.000 0.979 135 N CA -0.321 52.750 53.050 0.036 0.000 0.930 135 N CB 0.873 39.436 38.487 0.126 0.000 1.152 135 N HN 0.545 nan 8.380 nan 0.000 0.505 136 E N 1.739 121.911 120.200 -0.048 0.000 2.146 136 E HA 0.293 4.641 4.350 -0.003 0.000 0.282 136 E C -0.716 175.809 176.600 -0.125 0.000 0.989 136 E CA -0.309 56.093 56.400 0.003 0.000 0.799 136 E CB 1.228 31.018 29.700 0.151 0.000 1.088 136 E HN 0.434 nan 8.360 nan 0.000 0.397 137 T N 1.449 115.885 114.554 -0.198 0.000 2.856 137 T HA 0.730 5.078 4.350 -0.003 0.000 0.283 137 T C -0.296 174.088 174.700 -0.527 0.000 1.008 137 T CA -0.586 61.302 62.100 -0.354 0.000 0.997 137 T CB 1.666 70.411 68.868 -0.205 0.000 0.992 137 T HN 0.656 nan 8.240 nan 0.000 0.454 138 G N 1.139 109.439 108.800 -0.833 0.000 2.495 138 G HA2 0.424 4.382 3.960 -0.003 0.000 0.294 138 G HA3 0.424 4.382 3.960 -0.003 0.000 0.294 138 G C -1.625 172.954 174.900 -0.534 0.000 1.397 138 G CA -0.788 43.857 45.100 -0.758 0.000 0.790 138 G HN 0.429 nan 8.290 nan 0.000 0.486 139 Q N 0.385 120.078 119.800 -0.178 0.000 2.242 139 Q HA 0.328 4.666 4.340 -0.003 0.000 0.284 139 Q C 1.352 177.388 176.000 0.059 0.000 1.130 139 Q CA 1.326 57.109 55.803 -0.034 0.000 0.940 139 Q CB 0.327 29.078 28.738 0.021 0.000 1.146 139 Q HN 1.978 nan 8.270 nan 0.000 0.388 140 G N 3.090 111.894 108.800 0.007 0.000 2.168 140 G HA2 -0.310 3.648 3.960 -0.003 0.000 0.257 140 G HA3 -0.310 3.648 3.960 -0.003 0.000 0.257 140 G C -0.362 174.618 174.900 0.133 0.000 0.997 140 G CA 1.051 46.184 45.100 0.056 0.000 0.708 140 G HN 0.740 nan 8.290 nan 0.000 0.520 141 Y N -2.522 117.763 120.300 -0.027 0.000 2.609 141 Y HA 0.802 5.349 4.550 -0.004 0.000 0.336 141 Y C -0.943 174.930 175.900 -0.045 0.000 1.129 141 Y CA -1.119 56.963 58.100 -0.029 0.000 1.040 141 Y CB 1.133 39.575 38.460 -0.030 0.000 1.310 141 Y HN 0.383 nan 8.280 nan 0.000 0.460 142 Q N 3.251 123.127 119.800 0.126 0.000 2.386 142 Q HA 0.613 4.951 4.340 -0.003 0.000 0.274 142 Q C -1.907 174.135 176.000 0.071 0.000 1.011 142 Q CA -0.981 54.806 55.803 -0.026 0.000 0.867 142 Q CB 2.823 31.473 28.738 -0.147 0.000 1.409 142 Q HN 1.055 nan 8.270 nan 0.000 0.395 143 R N 1.402 121.894 120.500 -0.013 0.000 2.680 143 R HA 0.543 4.881 4.340 -0.003 0.000 0.269 143 R C -1.761 174.469 176.300 -0.116 0.000 1.026 143 R CA -0.678 55.435 56.100 0.022 0.000 0.889 143 R CB 0.967 31.394 30.300 0.212 0.000 1.241 143 R HN 0.292 nan 8.270 nan 0.000 0.463 144 F N 1.555 121.631 119.950 0.209 0.000 2.443 144 F HA 0.549 5.075 4.527 -0.001 0.000 0.335 144 F C -0.094 175.938 175.800 0.387 0.000 1.104 144 F CA -0.798 57.361 58.000 0.264 0.000 1.013 144 F CB 1.827 40.944 39.000 0.195 0.000 1.136 144 F HN 0.132 nan 8.300 nan 0.000 0.470 145 L N 4.663 126.175 121.223 0.481 0.000 2.409 145 L HA 0.486 4.824 4.340 -0.003 0.000 0.272 145 L C -1.305 175.552 176.870 -0.021 0.000 0.980 145 L CA -0.922 54.075 54.840 0.262 0.000 0.826 145 L CB 2.067 44.316 42.059 0.317 0.000 1.268 145 L HN 0.425 nan 8.230 nan 0.000 0.407 146 L N 3.835 124.727 121.223 -0.552 0.000 2.282 146 L HA 0.556 4.894 4.340 -0.003 0.000 0.288 146 L C -1.182 175.250 176.870 -0.730 0.000 1.033 146 L CA 0.117 54.518 54.840 -0.731 0.000 0.807 146 L CB 0.761 42.005 42.059 -1.358 0.000 1.209 146 L HN 0.277 nan 8.230 nan 0.000 0.423 147 Y N 3.827 124.089 120.300 -0.064 0.000 2.562 147 Y HA 0.602 5.151 4.550 -0.002 0.000 0.343 147 Y C 0.219 176.279 175.900 0.267 0.000 1.025 147 Y CA -0.806 57.361 58.100 0.113 0.000 1.082 147 Y CB 1.870 40.330 38.460 -0.001 0.000 1.264 147 Y HN 0.597 nan 8.280 nan 0.000 0.478 148 N N 0.179 119.231 118.700 0.587 0.000 2.396 148 N HA 0.231 4.969 4.740 -0.003 0.000 0.275 148 N C 0.164 175.960 175.510 0.476 0.000 1.218 148 N CA -0.528 52.831 53.050 0.516 0.000 0.812 148 N CB 1.848 40.483 38.487 0.246 0.000 1.592 148 N HN 0.568 nan 8.380 nan 0.000 0.480 149 R N 0.153 120.737 120.500 0.141 0.000 2.096 149 R HA -0.032 4.306 4.340 -0.003 0.000 0.235 149 R C 0.779 177.172 176.300 0.154 0.000 1.127 149 R CA 0.720 56.773 56.100 -0.077 0.000 0.968 149 R CB -0.845 29.308 30.300 -0.244 0.000 0.861 149 R HN 0.475 nan 8.270 nan 0.000 0.440 150 S N 1.631 117.410 115.700 0.131 0.000 2.537 150 S HA 0.204 4.672 4.470 -0.003 0.000 0.275 150 S C -1.659 172.941 174.600 0.000 0.000 1.272 150 S CA -1.648 56.595 58.200 0.072 0.000 1.050 150 S CB 1.422 64.650 63.200 0.047 0.000 0.961 150 S HN -0.027 nan 8.310 nan 0.000 0.496 151 P HA -0.046 nan 4.420 nan 0.000 0.230 151 P C -0.035 177.160 177.300 -0.175 0.000 1.158 151 P CA 0.950 63.700 63.100 -0.583 0.000 0.769 151 P CB -0.101 30.994 31.700 -1.009 0.000 0.807 152 H N 0.077 119.055 119.070 -0.153 0.000 2.439 152 H HA 0.291 4.846 4.556 -0.003 0.000 0.228 152 H C -2.431 172.869 175.328 -0.046 0.000 1.423 152 H CA -1.868 54.125 56.048 -0.092 0.000 1.386 152 H CB 0.857 30.566 29.762 -0.088 0.000 1.641 152 H HN 0.037 nan 8.280 nan 0.000 0.508 153 P HA 0.213 nan 4.420 nan 0.000 0.272 153 P C -2.761 174.551 177.300 0.020 0.000 1.240 153 P CA -1.433 61.688 63.100 0.036 0.000 0.791 153 P CB 0.310 32.018 31.700 0.014 0.000 0.978 154 P HA -0.006 nan 4.420 nan 0.000 0.266 154 P C 0.909 178.213 177.300 0.007 0.000 1.195 154 P CA 0.331 63.463 63.100 0.053 0.000 0.768 154 P CB 0.311 32.041 31.700 0.049 0.000 0.838 155 E N 4.111 124.313 120.200 0.004 0.000 2.160 155 E HA -0.259 4.089 4.350 -0.003 0.000 0.195 155 E C 1.660 178.259 176.600 -0.003 0.000 0.991 155 E CA 1.752 58.143 56.400 -0.016 0.000 0.810 155 E CB -0.375 29.321 29.700 -0.005 0.000 0.742 155 E HN 0.368 nan 8.360 nan 0.000 0.466 156 K N -0.404 120.001 120.400 0.007 0.000 2.074 156 K HA -0.185 4.133 4.320 -0.003 0.000 0.209 156 K C 2.075 178.686 176.600 0.018 0.000 1.048 156 K CA 1.702 57.993 56.287 0.007 0.000 0.926 156 K CB -0.443 32.064 32.500 0.013 0.000 0.713 156 K HN 0.291 nan 8.250 nan 0.000 0.444 157 C N 0.072 119.390 119.300 0.030 0.000 2.401 157 C HA -0.104 4.354 4.460 -0.003 0.000 0.276 157 C C 2.599 177.634 174.990 0.075 0.000 1.233 157 C CA 0.747 59.794 59.018 0.049 0.000 1.753 157 C CB -0.619 27.146 27.740 0.042 0.000 2.029 157 C HN 0.363 nan 8.230 nan 0.000 0.478 158 V N 0.578 120.527 119.914 0.058 0.000 2.379 158 V HA -0.168 3.950 4.120 -0.003 0.000 0.245 158 V C 2.328 178.487 176.094 0.109 0.000 1.044 158 V CA 1.824 64.196 62.300 0.120 0.000 1.036 158 V CB -0.736 31.134 31.823 0.078 0.000 0.664 158 V HN 0.593 nan 8.190 nan 0.000 0.453 159 E N 0.167 120.371 120.200 0.006 0.000 2.118 159 E HA -0.264 4.084 4.350 -0.003 0.000 0.195 159 E C 2.190 178.749 176.600 -0.068 0.000 0.992 159 E CA 1.577 57.932 56.400 -0.075 0.000 0.804 159 E CB -0.145 29.513 29.700 -0.069 0.000 0.741 159 E HN 0.696 nan 8.360 nan 0.000 0.458 160 E N 0.162 120.360 120.200 -0.005 0.000 2.106 160 E HA -0.169 4.179 4.350 -0.003 0.000 0.192 160 E C 1.842 178.440 176.600 -0.002 0.000 0.984 160 E CA 0.767 57.161 56.400 -0.010 0.000 0.806 160 E CB -0.172 29.542 29.700 0.024 0.000 0.750 160 E HN 0.211 nan 8.360 nan 0.000 0.458 161 F N 2.270 122.178 119.950 -0.070 0.000 2.134 161 F HA -0.150 4.375 4.527 -0.004 0.000 0.299 161 F C 2.176 177.924 175.800 -0.086 0.000 1.097 161 F CA 1.519 59.481 58.000 -0.064 0.000 1.264 161 F CB 0.022 39.031 39.000 0.015 0.000 1.001 161 F HN -0.237 nan 8.300 nan 0.000 0.479 162 K N -0.128 120.124 120.400 -0.248 0.000 2.057 162 K HA -0.133 4.185 4.320 -0.003 0.000 0.206 162 K C 2.212 178.567 176.600 -0.409 0.000 1.050 162 K CA 1.586 57.580 56.287 -0.489 0.000 0.935 162 K CB -0.263 31.758 32.500 -0.797 0.000 0.715 162 K HN 0.281 nan 8.250 nan 0.000 0.439 163 S N 1.314 116.834 115.700 -0.300 0.000 2.348 163 S HA -0.152 4.316 4.470 -0.003 0.000 0.221 163 S C 1.752 176.184 174.600 -0.280 0.000 1.033 163 S CA 1.256 59.311 58.200 -0.242 0.000 1.010 163 S CB -0.351 62.748 63.200 -0.169 0.000 0.891 163 S HN 0.310 nan 8.310 nan 0.000 0.442 164 L N 2.190 123.221 121.223 -0.320 0.000 1.989 164 L HA -0.148 4.191 4.340 -0.003 0.000 0.211 164 L C 2.600 179.138 176.870 -0.553 0.000 1.071 164 L CA 2.585 57.182 54.840 -0.405 0.000 0.749 164 L CB -1.587 40.225 42.059 -0.412 0.000 0.890 164 L HN 0.513 nan 8.230 nan 0.000 0.431 165 T N -3.880 110.252 114.554 -0.703 0.000 2.788 165 T HA -0.205 4.143 4.350 -0.003 0.000 0.268 165 T C 2.099 176.542 174.700 -0.429 0.000 1.044 165 T CA 1.531 63.155 62.100 -0.793 0.000 1.139 165 T CB -1.049 67.288 68.868 -0.884 0.000 0.867 165 T HN 0.416 nan 8.240 nan 0.000 0.454 166 S N -0.001 115.503 115.700 -0.327 0.000 2.382 166 S HA -0.157 4.311 4.470 -0.003 0.000 0.228 166 S C 2.328 176.827 174.600 -0.168 0.000 1.027 166 S CA 1.184 59.267 58.200 -0.195 0.000 0.991 166 S CB -1.177 61.916 63.200 -0.178 0.000 0.823 166 S HN 0.740 nan 8.310 nan 0.000 0.469 167 c N 0.983 119.458 118.600 -0.208 0.000 2.435 167 c HA 0.235 4.803 4.570 -0.003 0.000 0.279 167 c C 2.029 176.031 174.090 -0.146 0.000 1.321 167 c CA 0.364 56.597 56.329 -0.160 0.000 1.752 167 c CB -1.561 40.848 42.510 -0.169 0.000 1.959 167 c HN 0.675 nan 8.230 nan 0.000 0.500 168 L N 0.706 121.801 121.223 -0.213 0.000 2.645 168 L HA 0.152 4.491 4.340 -0.003 0.000 0.234 168 L C 0.993 177.848 176.870 -0.026 0.000 1.165 168 L CA 0.847 55.601 54.840 -0.143 0.000 0.944 168 L CB -0.539 41.341 42.059 -0.299 0.000 1.149 168 L HN 0.318 nan 8.230 nan 0.000 0.446 169 D N -0.640 119.736 120.400 -0.040 0.000 3.077 169 D HA -0.190 4.448 4.640 -0.003 0.000 0.212 169 D C 0.235 176.565 176.300 0.049 0.000 1.125 169 D CA 0.776 54.780 54.000 0.007 0.000 0.970 169 D CB -0.969 39.846 40.800 0.025 0.000 1.110 169 D HN 0.163 nan 8.370 nan 0.000 0.419 170 S N -0.045 115.693 115.700 0.064 0.000 3.170 170 S HA 0.226 4.694 4.470 -0.003 0.000 0.257 170 S C 1.232 175.862 174.600 0.050 0.000 1.284 170 S CA -0.456 57.817 58.200 0.122 0.000 0.973 170 S CB 0.821 64.206 63.200 0.308 0.000 1.330 170 S HN 0.197 nan 8.310 nan 0.000 0.493 171 K N 1.497 121.924 120.400 0.044 0.000 2.361 171 K HA 0.197 4.515 4.320 -0.003 0.000 0.196 171 K C 0.850 177.498 176.600 0.079 0.000 1.039 171 K CA 0.096 56.400 56.287 0.027 0.000 1.001 171 K CB 0.242 32.745 32.500 0.006 0.000 0.795 171 K HN 0.513 nan 8.250 nan 0.000 0.495 172 A N 1.643 124.526 122.820 0.105 0.000 2.454 172 A HA 0.274 4.592 4.320 -0.003 0.000 0.260 172 A C -0.815 176.889 177.584 0.199 0.000 1.106 172 A CA 0.063 52.180 52.037 0.134 0.000 0.780 172 A CB -0.245 18.821 19.000 0.109 0.000 1.044 172 A HN 0.240 nan 8.150 nan 0.000 0.498 173 F N 2.472 122.449 119.950 0.045 0.000 2.551 173 F HA 0.675 5.200 4.527 -0.003 0.000 0.316 173 F C -0.954 174.890 175.800 0.073 0.000 1.089 173 F CA -1.138 56.894 58.000 0.053 0.000 0.915 173 F CB 1.826 40.830 39.000 0.007 0.000 1.186 173 F HN 0.555 nan 8.300 nan 0.000 0.456 174 L N 7.376 128.148 121.223 -0.752 0.000 2.438 174 L HA 0.639 4.977 4.340 -0.003 0.000 0.270 174 L C -2.180 174.221 176.870 -0.783 0.000 0.972 174 L CA -0.880 53.668 54.840 -0.487 0.000 0.831 174 L CB 1.625 43.598 42.059 -0.143 0.000 1.273 174 L HN 0.736 nan 8.230 nan 0.000 0.405 175 L N 4.428 125.382 121.223 -0.449 0.000 2.295 175 L HA 0.600 4.939 4.340 -0.003 0.000 0.285 175 L C 0.195 176.902 176.870 -0.272 0.000 1.035 175 L CA 0.213 54.852 54.840 -0.336 0.000 0.806 175 L CB 1.787 43.842 42.059 -0.007 0.000 1.214 175 L HN 0.785 nan 8.230 nan 0.000 0.426 176 T N 2.638 116.961 114.554 -0.384 0.000 2.851 176 T HA 0.332 4.680 4.350 -0.003 0.000 0.298 176 T C -1.931 172.687 174.700 -0.137 0.000 0.977 176 T CA -1.242 60.708 62.100 -0.250 0.000 1.126 176 T CB 0.815 69.494 68.868 -0.314 0.000 0.916 176 T HN 0.572 nan 8.240 nan 0.000 0.529 177 P HA -0.034 nan 4.420 nan 0.000 0.217 177 P C 0.393 177.678 177.300 -0.025 0.000 1.150 177 P CA 0.558 63.641 63.100 -0.028 0.000 0.832 177 P CB -0.082 31.620 31.700 0.003 0.000 0.787 178 R N -1.462 119.031 120.500 -0.011 0.000 3.405 178 R HA -0.218 4.120 4.340 -0.003 0.000 0.258 178 R C 0.454 176.760 176.300 0.011 0.000 1.030 178 R CA 0.527 56.627 56.100 -0.001 0.000 0.691 178 R CB -2.925 27.353 30.300 -0.037 0.000 1.093 178 R HN 0.418 nan 8.270 nan 0.000 0.448 179 N N -0.206 118.506 118.700 0.019 0.000 2.376 179 N HA -0.062 4.676 4.740 -0.003 0.000 0.177 179 N C 0.324 175.849 175.510 0.025 0.000 1.024 179 N CA 0.633 53.697 53.050 0.022 0.000 0.893 179 N CB 0.238 38.738 38.487 0.022 0.000 0.980 179 N HN 0.378 nan 8.380 nan 0.000 0.439 180 Q N 0.405 120.224 119.800 0.032 0.000 2.241 180 Q HA 0.263 4.601 4.340 -0.003 0.000 0.262 180 Q C -0.707 175.318 176.000 0.041 0.000 1.014 180 Q CA -0.656 55.168 55.803 0.035 0.000 0.885 180 Q CB 1.620 30.381 28.738 0.039 0.000 1.311 180 Q HN 0.139 nan 8.270 nan 0.000 0.461 181 E N 0.519 120.742 120.200 0.040 0.000 2.437 181 E HA 0.141 4.489 4.350 -0.003 0.000 0.263 181 E C -0.554 176.090 176.600 0.073 0.000 1.030 181 E CA -0.309 56.120 56.400 0.049 0.000 0.934 181 E CB 0.555 30.279 29.700 0.040 0.000 0.943 181 E HN 0.560 nan 8.360 nan 0.000 0.444 182 A N 2.271 125.157 122.820 0.110 0.000 2.531 182 A HA 0.004 4.323 4.320 -0.003 0.000 0.236 182 A C 0.018 177.650 177.584 0.080 0.000 1.062 182 A CA -0.431 51.690 52.037 0.140 0.000 0.760 182 A CB 0.113 19.258 19.000 0.242 0.000 0.995 182 A HN 0.696 nan 8.150 nan 0.000 0.501 183 c N 1.845 120.478 118.600 0.056 0.000 2.657 183 c HA 0.365 4.934 4.570 -0.003 0.000 0.404 183 c C 1.144 175.243 174.090 0.015 0.000 1.291 183 c CA -0.460 55.885 56.329 0.027 0.000 2.218 183 c CB -0.229 42.287 42.510 0.009 0.000 2.687 183 c HN 0.929 nan 8.230 nan 0.000 0.634 184 E N 1.413 121.617 120.200 0.007 0.000 2.398 184 E HA 0.197 4.545 4.350 -0.003 0.000 0.263 184 E C -0.107 176.479 176.600 -0.023 0.000 1.046 184 E CA -0.393 56.005 56.400 -0.003 0.000 0.908 184 E CB 0.499 30.199 29.700 -0.000 0.000 0.963 184 E HN 0.580 nan 8.360 nan 0.000 0.431 185 L N 2.622 123.826 121.223 -0.032 0.000 2.862 185 L HA 0.186 4.524 4.340 -0.003 0.000 0.169 185 L C -0.662 176.182 176.870 -0.043 0.000 1.164 185 L CA 1.697 56.506 54.840 -0.052 0.000 0.858 185 L CB -0.211 41.802 42.059 -0.076 0.000 1.329 185 L HN 1.110 nan 8.230 nan 0.000 0.514 186 S N -0.223 115.455 115.700 -0.036 0.000 2.814 186 S HA -0.088 4.380 4.470 -0.003 0.000 0.857 186 S C -0.608 173.971 174.600 -0.035 0.000 0.866 186 S CA 0.069 58.250 58.200 -0.032 0.000 1.492 186 S CB -2.352 60.830 63.200 -0.029 0.000 1.072 186 S HN 0.604 nan 8.310 nan 0.000 0.223 187 N N 0.000 118.681 118.700 -0.031 0.000 1.763 187 N HA 0.000 4.738 4.740 -0.003 0.000 0.220 187 N CA 0.000 53.032 53.050 -0.030 0.000 0.885 187 N CB 0.000 38.470 38.487 -0.028 0.000 1.341 187 N HN 0.000 nan 8.380 nan 0.000 0.667