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 1pcv_1_B DATA FIRST_RESID 1 DATA SEQUENCE ATIEVRNNcP YTVWAASTPI GGGRRLDRGQ TWVINAPRGT KMARVWGRTN DATA SEQUENCE cNFNAAGRGT cQTGDcGGVL QcTGWGKPPN TLAEYALDQF SGLDFWDISL DATA SEQUENCE VDGFNIPMTF APTNPSGGKc HAIHcTANIN GEcPRELRVP GGcNNPcTTF DATA SEQUENCE GGQQYccTQG PcGPTFFSKF FKQRcPDAYS YPQDDPTSTF TcPGGSTNYR DATA SEQUENCE VIFcP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.550 177.584 -0.057 0.000 1.274 1 A CA 0.000 52.023 52.037 -0.022 0.000 0.836 1 A CB 0.000 18.986 19.000 -0.024 0.000 0.831 2 T N 1.640 116.152 114.554 -0.070 0.000 2.756 2 T HA 0.634 4.962 4.350 -0.037 0.000 0.290 2 T C -0.908 173.724 174.700 -0.114 0.000 0.985 2 T CA 0.126 62.167 62.100 -0.098 0.000 0.955 2 T CB 0.638 69.451 68.868 -0.092 0.000 0.930 2 T HN 0.209 nan 8.240 nan 0.000 0.451 3 I N 3.098 123.569 120.570 -0.165 0.000 2.354 3 I HA 0.340 4.488 4.170 -0.037 0.000 0.292 3 I C 0.352 176.350 176.117 -0.200 0.000 0.989 3 I CA -0.524 60.669 61.300 -0.179 0.000 1.188 3 I CB 1.613 39.448 38.000 -0.276 0.000 1.342 3 I HN 0.534 nan 8.210 nan 0.000 0.457 4 E N 5.960 126.073 120.200 -0.145 0.000 2.133 4 E HA 0.570 4.898 4.350 -0.037 0.000 0.274 4 E C -1.558 174.970 176.600 -0.119 0.000 0.930 4 E CA -0.601 55.724 56.400 -0.125 0.000 0.770 4 E CB 1.319 30.969 29.700 -0.083 0.000 1.104 4 E HN 0.402 nan 8.360 nan 0.000 0.403 5 V N 5.345 125.200 119.914 -0.099 0.000 2.398 5 V HA 0.515 4.613 4.120 -0.037 0.000 0.286 5 V C 0.036 176.158 176.094 0.047 0.000 1.026 5 V CA -0.674 61.592 62.300 -0.057 0.000 0.868 5 V CB 1.399 33.241 31.823 0.033 0.000 0.982 5 V HN 0.651 nan 8.190 nan 0.000 0.443 6 R N 3.130 123.630 120.500 0.000 0.000 2.686 6 R HA 0.488 4.806 4.340 -0.037 0.000 0.283 6 R C -1.066 175.324 176.300 0.150 0.000 0.978 6 R CA -0.710 55.431 56.100 0.068 0.000 0.897 6 R CB 1.745 32.055 30.300 0.017 0.000 1.192 6 R HN 0.759 nan 8.270 nan 0.000 0.457 7 N N 1.712 120.517 118.700 0.176 0.000 2.419 7 N HA 0.196 4.914 4.740 -0.037 0.000 0.277 7 N C -0.746 174.791 175.510 0.046 0.000 1.006 7 N CA -0.259 52.905 53.050 0.190 0.000 0.923 7 N CB 1.442 39.974 38.487 0.075 0.000 1.140 7 N HN 0.653 nan 8.380 nan 0.000 0.488 8 N N 0.916 119.633 118.700 0.029 0.000 2.159 8 N HA 0.247 4.965 4.740 -0.037 0.000 0.217 8 N C -0.820 174.626 175.510 -0.106 0.000 1.223 8 N CA -0.236 52.798 53.050 -0.027 0.000 0.896 8 N CB 0.361 38.849 38.487 0.003 0.000 1.064 8 N HN 0.475 nan 8.380 nan 0.000 0.518 9 c N 1.785 120.250 118.600 -0.225 0.000 2.657 9 c HA 0.206 4.754 4.570 -0.037 0.000 0.404 9 c C -1.300 172.503 174.090 -0.479 0.000 1.291 9 c CA -0.928 55.084 56.329 -0.528 0.000 2.218 9 c CB 1.002 42.775 42.510 -1.228 0.000 2.687 9 c HN 0.341 nan 8.230 nan 0.000 0.634 10 P HA 0.106 nan 4.420 nan 0.000 0.258 10 P C -1.015 176.288 177.300 0.006 0.000 1.559 10 P CA 0.646 63.683 63.100 -0.104 0.000 0.855 10 P CB -0.399 31.319 31.700 0.031 0.000 1.594 11 Y N -4.800 115.498 120.300 -0.003 0.000 2.641 11 Y HA 0.511 5.038 4.550 -0.039 0.000 0.333 11 Y C -0.363 175.497 175.900 -0.067 0.000 1.174 11 Y CA -1.626 56.465 58.100 -0.015 0.000 1.057 11 Y CB 0.086 38.556 38.460 0.017 0.000 1.322 11 Y HN -0.243 nan 8.280 nan 0.000 0.457 12 T N 1.328 115.935 114.554 0.087 0.000 2.901 12 T HA 0.559 4.887 4.350 -0.037 0.000 0.301 12 T C -0.995 173.621 174.700 -0.140 0.000 1.012 12 T CA -0.134 61.852 62.100 -0.191 0.000 1.135 12 T CB 0.050 68.662 68.868 -0.428 0.000 0.936 12 T HN 0.685 nan 8.240 nan 0.000 0.539 13 V N 6.398 126.127 119.914 -0.308 0.000 2.483 13 V HA 0.380 4.478 4.120 -0.037 0.000 0.297 13 V C -0.340 175.598 176.094 -0.259 0.000 1.027 13 V CA -1.113 61.084 62.300 -0.171 0.000 0.855 13 V CB 1.815 33.418 31.823 -0.366 0.000 0.995 13 V HN 0.885 nan 8.190 nan 0.000 0.424 14 W N 4.150 125.380 121.300 -0.118 0.000 2.422 14 W HA 0.571 5.207 4.660 -0.039 0.000 0.349 14 W C 0.585 177.006 176.519 -0.164 0.000 1.062 14 W CA -0.504 56.791 57.345 -0.085 0.000 1.497 14 W CB 1.129 30.623 29.460 0.056 0.000 1.407 14 W HN 0.686 nan 8.180 nan 0.000 0.393 15 A N 3.168 125.983 122.820 -0.008 0.000 2.425 15 A HA 0.670 4.968 4.320 -0.037 0.000 0.242 15 A C -0.125 177.450 177.584 -0.016 0.000 1.077 15 A CA 0.004 52.084 52.037 0.072 0.000 0.781 15 A CB 0.546 19.794 19.000 0.413 0.000 1.020 15 A HN 0.658 nan 8.150 nan 0.000 0.494 16 A N 0.465 123.159 122.820 -0.209 0.000 2.539 16 A HA 0.800 5.098 4.320 -0.037 0.000 0.296 16 A C -0.377 176.977 177.584 -0.383 0.000 1.073 16 A CA 0.099 51.825 52.037 -0.518 0.000 0.700 16 A CB 1.570 19.651 19.000 -1.531 0.000 1.296 16 A HN 1.994 nan 8.150 nan 0.000 0.405 17 S N 0.130 115.765 115.700 -0.107 0.000 2.592 17 S HA 0.752 5.200 4.470 -0.037 0.000 0.275 17 S C -0.767 173.950 174.600 0.195 0.000 1.169 17 S CA 0.290 58.525 58.200 0.059 0.000 0.958 17 S CB 1.187 64.352 63.200 -0.057 0.000 1.095 17 S HN 1.906 nan 8.310 nan 0.000 0.471 18 T N 2.037 116.777 114.554 0.309 0.000 2.903 18 T HA 0.672 5.000 4.350 -0.037 0.000 0.299 18 T C -2.540 172.289 174.700 0.215 0.000 1.093 18 T CA -1.561 60.723 62.100 0.307 0.000 1.002 18 T CB 1.951 71.109 68.868 0.483 0.000 1.127 18 T HN 0.349 nan 8.240 nan 0.000 0.488 19 P HA 0.289 nan 4.420 nan 0.000 0.245 19 P C -0.050 177.320 177.300 0.117 0.000 1.212 19 P CA 0.105 63.286 63.100 0.135 0.000 0.774 19 P CB 0.253 32.005 31.700 0.088 0.000 0.999 20 I N -1.411 119.230 120.570 0.118 0.000 2.646 20 I HA 0.495 4.643 4.170 -0.037 0.000 0.299 20 I C 1.235 177.413 176.117 0.101 0.000 1.036 20 I CA -0.093 61.267 61.300 0.100 0.000 1.074 20 I CB 2.049 40.098 38.000 0.081 0.000 1.258 20 I HN 0.040 nan 8.210 nan 0.000 0.430 21 G N 3.113 111.991 108.800 0.130 0.000 3.178 21 G HA2 0.094 4.032 3.960 -0.037 0.000 0.200 21 G HA3 0.094 4.032 3.960 -0.037 0.000 0.200 21 G C 0.617 175.765 174.900 0.414 0.000 1.831 21 G CA -0.030 45.207 45.100 0.229 0.000 1.470 21 G HN 1.626 nan 8.290 nan 0.000 0.591 22 G N -0.480 108.509 108.800 0.316 0.000 3.138 22 G HA2 0.490 4.428 3.960 -0.037 0.000 0.247 22 G HA3 0.490 4.428 3.960 -0.037 0.000 0.247 22 G C 1.183 176.182 174.900 0.164 0.000 1.642 22 G CA 1.310 46.530 45.100 0.200 0.000 1.087 22 G HN 2.637 nan 8.290 nan 0.000 0.558 23 G N -0.883 107.903 108.800 -0.024 0.000 2.660 23 G HA2 0.819 4.757 3.960 -0.037 0.000 0.290 23 G HA3 0.819 4.757 3.960 -0.037 0.000 0.290 23 G C -1.489 172.978 174.900 -0.723 0.000 1.432 23 G CA 0.446 45.392 45.100 -0.257 0.000 0.807 23 G HN 1.398 nan 8.290 nan 0.000 0.485 24 R N -0.212 119.865 120.500 -0.705 0.000 2.647 24 R HA 0.345 4.663 4.340 -0.037 0.000 0.260 24 R C -0.823 175.218 176.300 -0.432 0.000 1.154 24 R CA -0.743 54.880 56.100 -0.796 0.000 1.029 24 R CB 1.031 30.329 30.300 -1.668 0.000 1.262 24 R HN 0.692 nan 8.270 nan 0.000 0.437 25 R N 4.647 124.935 120.500 -0.354 0.000 2.401 25 R HA 0.354 4.672 4.340 -0.037 0.000 0.299 25 R C -0.779 175.267 176.300 -0.424 0.000 1.064 25 R CA 0.046 55.846 56.100 -0.500 0.000 1.000 25 R CB 0.412 30.471 30.300 -0.401 0.000 0.973 25 R HN 0.598 nan 8.270 nan 0.000 0.438 26 L N 4.984 125.936 121.223 -0.451 0.000 2.388 26 L HA 0.318 4.635 4.340 -0.037 0.000 0.267 26 L C -0.688 176.010 176.870 -0.287 0.000 0.995 26 L CA -0.958 53.721 54.840 -0.268 0.000 0.864 26 L CB 1.710 43.703 42.059 -0.110 0.000 1.216 26 L HN 0.622 nan 8.230 nan 0.000 0.430 27 D N 2.318 122.575 120.400 -0.238 0.000 2.358 27 D HA 0.118 4.736 4.640 -0.037 0.000 0.244 27 D C 0.411 176.631 176.300 -0.133 0.000 1.163 27 D CA -0.329 53.554 54.000 -0.196 0.000 0.945 27 D CB 1.231 41.941 40.800 -0.151 0.000 1.152 27 D HN 0.297 nan 8.370 nan 0.000 0.451 28 R N 0.210 120.639 120.500 -0.118 0.000 2.504 28 R HA 0.117 4.435 4.340 -0.037 0.000 0.291 28 R C 0.933 177.196 176.300 -0.062 0.000 0.974 28 R CA 1.216 57.259 56.100 -0.094 0.000 1.077 28 R CB -0.229 30.017 30.300 -0.090 0.000 0.926 28 R HN 0.711 nan 8.270 nan 0.000 0.407 29 G N 2.625 111.400 108.800 -0.042 0.000 2.279 29 G HA2 -0.280 3.658 3.960 -0.037 0.000 0.223 29 G HA3 -0.280 3.658 3.960 -0.037 0.000 0.223 29 G C 0.157 175.047 174.900 -0.016 0.000 1.015 29 G CA 0.028 45.113 45.100 -0.026 0.000 0.621 29 G HN 0.612 nan 8.290 nan 0.000 0.506 30 Q N 0.896 120.682 119.800 -0.024 0.000 2.454 30 Q HA 0.571 4.889 4.340 -0.037 0.000 0.247 30 Q C -0.002 176.017 176.000 0.032 0.000 1.028 30 Q CA 0.928 56.724 55.803 -0.011 0.000 0.910 30 Q CB 0.663 29.374 28.738 -0.045 0.000 1.276 30 Q HN 0.325 nan 8.270 nan 0.000 0.489 31 T N 0.744 115.330 114.554 0.053 0.000 2.916 31 T HA 0.544 4.872 4.350 -0.037 0.000 0.292 31 T C -1.884 172.937 174.700 0.201 0.000 1.064 31 T CA -0.574 61.588 62.100 0.103 0.000 1.011 31 T CB 0.985 69.890 68.868 0.061 0.000 1.152 31 T HN 0.579 nan 8.240 nan 0.000 0.510 32 W N 2.285 123.573 121.300 -0.020 0.000 3.216 32 W HA 0.593 5.230 4.660 -0.039 0.000 0.335 32 W C -2.143 174.363 176.519 -0.022 0.000 1.077 32 W CA -1.159 56.173 57.345 -0.021 0.000 1.252 32 W CB 0.578 30.029 29.460 -0.016 0.000 1.312 32 W HN 0.487 nan 8.180 nan 0.000 0.446 33 V N 10.040 129.943 119.914 -0.018 0.000 2.384 33 V HA 0.661 4.759 4.120 -0.037 0.000 0.287 33 V C -0.302 175.614 176.094 -0.296 0.000 1.020 33 V CA -0.697 61.492 62.300 -0.185 0.000 0.850 33 V CB 0.830 32.611 31.823 -0.069 0.000 0.987 33 V HN 0.459 nan 8.190 nan 0.000 0.436 34 I N 3.866 124.172 120.570 -0.440 0.000 2.750 34 I HA 0.591 4.738 4.170 -0.037 0.000 0.308 34 I C -0.743 175.258 176.117 -0.194 0.000 1.016 34 I CA -0.669 60.417 61.300 -0.356 0.000 1.098 34 I CB 1.993 39.671 38.000 -0.538 0.000 1.279 34 I HN 0.704 nan 8.210 nan 0.000 0.454 35 N N 3.668 122.304 118.700 -0.106 0.000 2.417 35 N HA 0.561 5.279 4.740 -0.037 0.000 0.274 35 N C -1.355 174.138 175.510 -0.028 0.000 0.987 35 N CA -0.285 52.727 53.050 -0.063 0.000 0.912 35 N CB 1.975 40.441 38.487 -0.035 0.000 1.177 35 N HN 0.885 nan 8.380 nan 0.000 0.490 36 A N 4.919 127.728 122.820 -0.018 0.000 2.277 36 A HA 0.509 4.807 4.320 -0.037 0.000 0.318 36 A C -2.448 175.166 177.584 0.050 0.000 1.339 36 A CA -1.481 50.586 52.037 0.051 0.000 0.875 36 A CB 0.705 19.778 19.000 0.122 0.000 1.158 36 A HN 0.498 nan 8.150 nan 0.000 0.514 37 P HA 0.130 nan 4.420 nan 0.000 0.267 37 P C -0.013 177.313 177.300 0.043 0.000 1.200 37 P CA -0.273 62.846 63.100 0.032 0.000 0.772 37 P CB 0.426 32.141 31.700 0.025 0.000 0.855 38 R N 2.260 122.773 120.500 0.021 0.000 2.522 38 R HA 0.358 4.676 4.340 -0.037 0.000 0.284 38 R C 1.253 177.560 176.300 0.011 0.000 1.032 38 R CA 1.307 57.418 56.100 0.018 0.000 1.049 38 R CB -1.407 28.890 30.300 -0.006 0.000 0.956 38 R HN 0.791 nan 8.270 nan 0.000 0.422 39 G N 2.050 110.866 108.800 0.027 0.000 2.211 39 G HA2 -0.220 3.718 3.960 -0.037 0.000 0.201 39 G HA3 -0.220 3.718 3.960 -0.037 0.000 0.201 39 G C -0.190 174.742 174.900 0.054 0.000 0.997 39 G CA 0.084 45.194 45.100 0.016 0.000 0.652 39 G HN 0.699 nan 8.290 nan 0.000 0.500 40 T N 2.679 117.280 114.554 0.079 0.000 2.799 40 T HA 0.507 4.835 4.350 -0.037 0.000 0.296 40 T C 0.267 175.005 174.700 0.064 0.000 0.947 40 T CA 0.505 62.655 62.100 0.083 0.000 1.141 40 T CB 1.177 70.129 68.868 0.140 0.000 0.891 40 T HN 0.407 nan 8.240 nan 0.000 0.533 41 K N 2.248 122.672 120.400 0.040 0.000 2.395 41 K HA 0.518 4.816 4.320 -0.037 0.000 0.245 41 K C 0.352 176.959 176.600 0.010 0.000 1.017 41 K CA -1.146 55.164 56.287 0.039 0.000 0.852 41 K CB 1.447 34.006 32.500 0.099 0.000 1.311 41 K HN 0.470 nan 8.250 nan 0.000 0.452 42 M N -0.109 119.506 119.600 0.025 0.000 2.393 42 M HA -0.268 4.190 4.480 -0.037 0.000 0.201 42 M C -0.314 176.018 176.300 0.052 0.000 0.403 42 M CA 0.463 55.813 55.300 0.083 0.000 0.471 42 M CB -1.668 31.038 32.600 0.177 0.000 1.669 42 M HN 0.704 nan 8.290 nan 0.000 0.864 43 A N 1.559 124.256 122.820 -0.204 0.000 2.293 43 A HA 0.885 5.183 4.320 -0.037 0.000 0.302 43 A C 0.406 177.782 177.584 -0.346 0.000 1.119 43 A CA -0.250 51.567 52.037 -0.367 0.000 0.823 43 A CB 0.827 19.245 19.000 -0.971 0.000 1.097 43 A HN 0.620 nan 8.150 nan 0.000 0.491 44 R N -0.763 119.679 120.500 -0.096 0.000 2.629 44 R HA 0.652 4.970 4.340 -0.037 0.000 0.266 44 R C -1.494 174.972 176.300 0.277 0.000 1.051 44 R CA -0.657 55.460 56.100 0.028 0.000 0.895 44 R CB 1.183 31.399 30.300 -0.140 0.000 1.246 44 R HN 1.147 nan 8.270 nan 0.000 0.459 45 V N -0.548 119.517 119.914 0.253 0.000 2.823 45 V HA 0.979 5.077 4.120 -0.037 0.000 0.312 45 V C -1.183 175.152 176.094 0.400 0.000 1.072 45 V CA -0.631 61.816 62.300 0.245 0.000 0.937 45 V CB 1.307 33.139 31.823 0.015 0.000 1.013 45 V HN 1.070 nan 8.190 nan 0.000 0.430 46 W N 1.702 123.096 121.300 0.157 0.000 2.923 46 W HA 0.901 5.553 4.660 -0.013 0.000 0.373 46 W C -0.502 176.201 176.519 0.306 0.000 1.205 46 W CA -0.514 56.957 57.345 0.209 0.000 1.180 46 W CB 0.864 30.368 29.460 0.073 0.000 1.477 46 W HN 0.994 nan 8.180 nan 0.000 0.581 47 G N 1.121 110.104 108.800 0.305 0.000 2.452 47 G HA2 0.743 4.681 3.960 -0.037 0.000 0.324 47 G HA3 0.743 4.681 3.960 -0.037 0.000 0.324 47 G C -1.517 173.421 174.900 0.064 0.000 1.214 47 G CA -1.378 43.623 45.100 -0.165 0.000 0.947 47 G HN 0.510 nan 8.290 nan 0.000 0.478 48 R N 0.368 120.898 120.500 0.049 0.000 2.562 48 R HA 0.607 4.925 4.340 -0.037 0.000 0.298 48 R C -0.087 176.313 176.300 0.166 0.000 0.961 48 R CA -0.669 55.520 56.100 0.148 0.000 0.881 48 R CB 1.979 32.376 30.300 0.161 0.000 1.159 48 R HN 0.665 nan 8.270 nan 0.000 0.450 49 T N -0.399 114.197 114.554 0.070 0.000 2.925 49 T HA 0.262 4.590 4.350 -0.037 0.000 0.285 49 T C 0.086 174.728 174.700 -0.096 0.000 1.021 49 T CA -0.968 61.172 62.100 0.066 0.000 1.042 49 T CB 0.945 69.798 68.868 -0.026 0.000 1.037 49 T HN 0.623 nan 8.240 nan 0.000 0.481 50 N N 0.225 118.888 118.700 -0.061 0.000 2.667 50 N HA -0.139 4.578 4.740 -0.037 0.000 0.263 50 N C -0.497 174.669 175.510 -0.574 0.000 1.038 50 N CA 0.331 53.245 53.050 -0.226 0.000 0.749 50 N CB -1.867 36.526 38.487 -0.156 0.000 0.892 50 N HN 0.761 nan 8.380 nan 0.000 0.546 51 c N 1.229 119.070 118.600 -1.265 0.000 2.370 51 c HA 0.463 5.011 4.570 -0.037 0.000 0.354 51 c C 1.069 174.471 174.090 -1.147 0.000 1.218 51 c CA -1.026 54.389 56.329 -1.524 0.000 2.154 51 c CB 1.181 42.198 42.510 -2.489 0.000 2.391 51 c HN 0.582 nan 8.230 nan 0.000 0.540 52 N N 1.173 119.312 118.700 -0.935 0.000 2.841 52 N HA 0.250 4.968 4.740 -0.037 0.000 0.257 52 N C -1.500 173.757 175.510 -0.422 0.000 1.396 52 N CA -0.252 52.504 53.050 -0.491 0.000 0.823 52 N CB 0.264 38.575 38.487 -0.293 0.000 1.162 52 N HN 0.388 nan 8.380 nan 0.000 0.503 53 F N 1.724 121.593 119.950 -0.136 0.000 2.396 53 F HA 0.282 4.786 4.527 -0.039 0.000 0.343 53 F C 1.244 177.033 175.800 -0.018 0.000 1.104 53 F CA -0.851 57.105 58.000 -0.073 0.000 1.161 53 F CB 0.797 39.770 39.000 -0.044 0.000 1.146 53 F HN 0.362 nan 8.300 nan 0.000 0.522 54 N N 1.299 120.111 118.700 0.186 0.000 2.366 54 N HA 0.362 5.080 4.740 -0.037 0.000 0.277 54 N C 0.739 176.305 175.510 0.093 0.000 1.275 54 N CA -0.110 53.001 53.050 0.102 0.000 0.964 54 N CB 0.034 38.559 38.487 0.063 0.000 1.167 54 N HN 0.553 nan 8.380 nan 0.000 0.568 55 A N -1.362 121.491 122.820 0.056 0.000 2.125 55 A HA 0.088 4.386 4.320 -0.037 0.000 0.219 55 A C 1.811 179.405 177.584 0.017 0.000 1.156 55 A CA 1.473 53.532 52.037 0.036 0.000 0.671 55 A CB -1.321 17.693 19.000 0.023 0.000 0.794 55 A HN 0.830 nan 8.150 nan 0.000 0.459 56 A N -1.624 121.207 122.820 0.018 0.000 2.275 56 A HA 0.439 4.737 4.320 -0.037 0.000 0.212 56 A C 1.611 179.179 177.584 -0.026 0.000 1.201 56 A CA 0.963 52.999 52.037 -0.001 0.000 0.843 56 A CB -0.892 18.111 19.000 0.005 0.000 0.873 56 A HN 1.809 nan 8.150 nan 0.000 0.492 57 G N -0.424 108.358 108.800 -0.031 0.000 2.160 57 G HA2 -0.237 3.701 3.960 -0.037 0.000 0.244 57 G HA3 -0.237 3.701 3.960 -0.037 0.000 0.244 57 G C 0.057 174.857 174.900 -0.167 0.000 1.022 57 G CA 0.363 45.371 45.100 -0.153 0.000 0.741 57 G HN 0.657 nan 8.290 nan 0.000 0.508 58 R N -0.993 119.547 120.500 0.067 0.000 2.744 58 R HA 0.766 5.083 4.340 -0.037 0.000 0.279 58 R C 0.440 176.948 176.300 0.346 0.000 0.977 58 R CA -0.118 56.094 56.100 0.187 0.000 0.906 58 R CB 2.164 32.512 30.300 0.079 0.000 1.197 58 R HN 1.026 nan 8.270 nan 0.000 0.463 59 G N -0.042 108.958 108.800 0.333 0.000 2.367 59 G HA2 0.139 4.077 3.960 -0.037 0.000 0.272 59 G HA3 0.139 4.077 3.960 -0.037 0.000 0.272 59 G C -1.488 173.364 174.900 -0.080 0.000 1.271 59 G CA -0.401 44.730 45.100 0.052 0.000 0.893 59 G HN 0.494 nan 8.290 nan 0.000 0.485 60 T N -1.472 112.892 114.554 -0.316 0.000 2.916 60 T HA 0.617 4.944 4.350 -0.037 0.000 0.292 60 T C -1.002 173.398 174.700 -0.500 0.000 1.055 60 T CA -0.195 61.731 62.100 -0.289 0.000 1.009 60 T CB 1.236 70.000 68.868 -0.173 0.000 1.118 60 T HN 0.944 nan 8.240 nan 0.000 0.497 61 c N 2.259 120.652 118.600 -0.346 0.000 2.634 61 c HA 0.472 5.020 4.570 -0.037 0.000 0.313 61 c C 1.731 175.698 174.090 -0.204 0.000 1.198 61 c CA -0.635 55.472 56.329 -0.370 0.000 1.605 61 c CB 1.806 44.152 42.510 -0.273 0.000 2.196 61 c HN 1.118 nan 8.230 nan 0.000 0.486 62 Q N 0.753 120.435 119.800 -0.198 0.000 2.119 62 Q HA -0.064 4.254 4.340 -0.037 0.000 0.201 62 Q C 0.653 176.613 176.000 -0.067 0.000 0.972 62 Q CA 1.559 57.289 55.803 -0.122 0.000 0.847 62 Q CB 0.289 28.956 28.738 -0.119 0.000 0.903 62 Q HN 0.940 nan 8.270 nan 0.000 0.433 63 T N -5.292 109.238 114.554 -0.040 0.000 2.909 63 T HA 0.558 4.886 4.350 -0.037 0.000 0.299 63 T C 0.438 175.190 174.700 0.088 0.000 1.073 63 T CA -0.228 61.879 62.100 0.011 0.000 0.999 63 T CB 1.762 70.637 68.868 0.012 0.000 1.098 63 T HN 0.358 nan 8.240 nan 0.000 0.477 64 G N 1.487 110.356 108.800 0.116 0.000 2.155 64 G HA2 -0.232 3.706 3.960 -0.037 0.000 0.257 64 G HA3 -0.232 3.706 3.960 -0.037 0.000 0.257 64 G C -0.051 175.084 174.900 0.392 0.000 0.983 64 G CA 0.278 45.548 45.100 0.283 0.000 0.676 64 G HN 1.201 nan 8.290 nan 0.000 0.528 65 D N 0.331 120.846 120.400 0.192 0.000 2.458 65 D HA 0.211 4.829 4.640 -0.037 0.000 0.243 65 D C 1.226 177.666 176.300 0.232 0.000 1.146 65 D CA 0.749 54.857 54.000 0.180 0.000 0.877 65 D CB 0.464 41.300 40.800 0.061 0.000 1.176 65 D HN 0.677 nan 8.370 nan 0.000 0.461 66 c N 2.286 121.062 118.600 0.293 0.000 2.683 66 c HA 0.707 5.255 4.570 -0.037 0.000 0.371 66 c C 1.063 175.265 174.090 0.187 0.000 1.330 66 c CA -0.204 56.301 56.329 0.293 0.000 1.664 66 c CB -0.802 41.979 42.510 0.452 0.000 2.051 66 c HN 0.748 nan 8.230 nan 0.000 0.544 67 G N 0.731 109.609 108.800 0.131 0.000 2.225 67 G HA2 0.270 4.208 3.960 -0.037 0.000 0.264 67 G HA3 0.270 4.208 3.960 -0.037 0.000 0.264 67 G C 1.050 176.006 174.900 0.094 0.000 1.060 67 G CA 0.438 45.593 45.100 0.091 0.000 0.833 67 G HN 2.539 nan 8.290 nan 0.000 0.498 68 G N -2.763 106.108 108.800 0.118 0.000 2.203 68 G HA2 0.107 4.045 3.960 -0.037 0.000 0.263 68 G HA3 0.107 4.045 3.960 -0.037 0.000 0.263 68 G C 0.824 175.849 174.900 0.209 0.000 1.012 68 G CA 1.419 46.609 45.100 0.150 0.000 0.749 68 G HN 2.396 nan 8.290 nan 0.000 0.512 69 V N -3.309 116.705 119.914 0.166 0.000 2.823 69 V HA 0.819 4.917 4.120 -0.037 0.000 0.312 69 V C 1.276 177.245 176.094 -0.209 0.000 1.072 69 V CA -0.389 61.904 62.300 -0.013 0.000 0.937 69 V CB 1.802 33.613 31.823 -0.020 0.000 1.013 69 V HN 0.519 nan 8.190 nan 0.000 0.430 70 L N 2.016 122.823 121.223 -0.693 0.000 2.044 70 L HA 0.139 4.457 4.340 -0.037 0.000 0.205 70 L C 1.672 178.361 176.870 -0.302 0.000 1.075 70 L CA 1.773 56.133 54.840 -0.800 0.000 0.747 70 L CB -0.542 40.953 42.059 -0.940 0.000 0.903 70 L HN 0.843 nan 8.230 nan 0.000 0.435 71 Q N 1.148 120.817 119.800 -0.218 0.000 2.815 71 Q HA 0.088 4.406 4.340 -0.037 0.000 0.235 71 Q C -0.314 175.679 176.000 -0.013 0.000 1.354 71 Q CA -0.107 55.638 55.803 -0.097 0.000 0.953 71 Q CB -0.832 27.863 28.738 -0.073 0.000 1.613 71 Q HN 0.379 nan 8.270 nan 0.000 0.572 72 c N 1.159 119.773 118.600 0.023 0.000 2.538 72 c HA -0.014 4.534 4.570 -0.037 0.000 0.408 72 c C 1.923 176.109 174.090 0.159 0.000 1.421 72 c CA 0.219 56.625 56.329 0.128 0.000 1.642 72 c CB -0.352 42.264 42.510 0.176 0.000 2.553 72 c HN 0.683 nan 8.230 nan 0.000 0.604 73 T N 1.308 115.959 114.554 0.161 0.000 2.999 73 T HA 0.237 4.565 4.350 -0.037 0.000 0.247 73 T C 0.925 175.708 174.700 0.139 0.000 1.012 73 T CA 0.849 63.025 62.100 0.125 0.000 1.048 73 T CB 0.305 69.214 68.868 0.068 0.000 1.020 73 T HN 0.889 nan 8.240 nan 0.000 0.478 74 G N -0.641 108.264 108.800 0.175 0.000 2.788 74 G HA2 0.516 4.453 3.960 -0.037 0.000 0.293 74 G HA3 0.516 4.453 3.960 -0.037 0.000 0.293 74 G C -1.174 173.933 174.900 0.346 0.000 1.305 74 G CA -0.775 44.394 45.100 0.115 0.000 1.005 74 G HN 0.080 nan 8.290 nan 0.000 0.496 75 W N -0.450 120.867 121.300 0.028 0.000 2.079 75 W HA 0.498 5.145 4.660 -0.020 0.000 0.354 75 W C 0.888 177.303 176.519 -0.174 0.000 1.302 75 W CA -0.312 56.925 57.345 -0.179 0.000 1.281 75 W CB 0.138 29.449 29.460 -0.248 0.000 1.165 75 W HN 0.624 nan 8.180 nan 0.000 0.603 76 G N 0.681 109.298 108.800 -0.305 0.000 2.488 76 G HA2 0.403 4.341 3.960 -0.037 0.000 0.318 76 G HA3 0.403 4.341 3.960 -0.037 0.000 0.318 76 G C -1.033 173.792 174.900 -0.125 0.000 1.188 76 G CA -0.910 44.122 45.100 -0.114 0.000 0.944 76 G HN 0.307 nan 8.290 nan 0.000 0.495 77 K N 1.111 121.500 120.400 -0.018 0.000 2.276 77 K HA 0.306 4.604 4.320 -0.037 0.000 0.283 77 K C -2.306 174.257 176.600 -0.062 0.000 1.044 77 K CA -1.297 54.971 56.287 -0.031 0.000 0.944 77 K CB 0.959 33.460 32.500 0.002 0.000 1.012 77 K HN 0.090 nan 8.250 nan 0.000 0.472 78 P HA 0.044 nan 4.420 nan 0.000 0.269 78 P C -2.571 174.703 177.300 -0.043 0.000 1.215 78 P CA -0.927 62.126 63.100 -0.078 0.000 0.780 78 P CB 0.267 31.918 31.700 -0.081 0.000 0.898 79 P HA 0.240 nan 4.420 nan 0.000 0.288 79 P C -1.366 175.918 177.300 -0.025 0.000 1.267 79 P CA -0.317 62.773 63.100 -0.016 0.000 0.815 79 P CB 0.727 32.458 31.700 0.052 0.000 0.989 80 N N -0.223 118.437 118.700 -0.066 0.000 2.542 80 N HA 0.139 4.857 4.740 -0.037 0.000 0.288 80 N C -0.966 174.510 175.510 -0.057 0.000 1.115 80 N CA -0.576 52.441 53.050 -0.054 0.000 0.924 80 N CB 0.216 38.642 38.487 -0.101 0.000 1.526 80 N HN 0.029 nan 8.380 nan 0.000 0.515 81 T N 2.722 117.258 114.554 -0.030 0.000 2.902 81 T HA 0.244 4.572 4.350 -0.037 0.000 0.301 81 T C 0.243 174.985 174.700 0.069 0.000 1.012 81 T CA 0.051 62.157 62.100 0.009 0.000 1.151 81 T CB -0.006 68.834 68.868 -0.047 0.000 0.946 81 T HN 0.373 nan 8.240 nan 0.000 0.542 82 L N 2.063 123.302 121.223 0.027 0.000 2.346 82 L HA 0.711 5.029 4.340 -0.037 0.000 0.274 82 L C 0.128 176.993 176.870 -0.009 0.000 1.007 82 L CA -1.315 53.527 54.840 0.002 0.000 0.818 82 L CB 1.708 43.689 42.059 -0.131 0.000 1.284 82 L HN 0.642 nan 8.230 nan 0.000 0.424 83 A N 2.611 125.374 122.820 -0.096 0.000 2.322 83 A HA 0.558 4.856 4.320 -0.037 0.000 0.327 83 A C -0.441 177.089 177.584 -0.091 0.000 1.394 83 A CA -0.480 51.334 52.037 -0.372 0.000 0.921 83 A CB 0.154 18.549 19.000 -1.009 0.000 1.153 83 A HN 0.760 nan 8.150 nan 0.000 0.523 84 E N 1.397 121.709 120.200 0.188 0.000 2.191 84 E HA 0.594 4.922 4.350 -0.037 0.000 0.278 84 E C -1.208 175.667 176.600 0.457 0.000 0.972 84 E CA -0.506 56.003 56.400 0.181 0.000 0.804 84 E CB 1.760 31.481 29.700 0.036 0.000 1.110 84 E HN 0.734 nan 8.360 nan 0.000 0.394 85 Y N -0.725 119.702 120.300 0.211 0.000 2.638 85 Y HA 0.767 5.295 4.550 -0.037 0.000 0.335 85 Y C -1.833 174.158 175.900 0.151 0.000 1.155 85 Y CA -1.318 56.915 58.100 0.222 0.000 1.046 85 Y CB 1.228 39.758 38.460 0.117 0.000 1.303 85 Y HN 0.499 nan 8.280 nan 0.000 0.460 86 A N 2.410 125.403 122.820 0.289 0.000 2.456 86 A HA 0.637 4.935 4.320 -0.037 0.000 0.288 86 A C -2.017 175.714 177.584 0.245 0.000 1.042 86 A CA -0.795 51.364 52.037 0.204 0.000 0.738 86 A CB 0.830 19.970 19.000 0.233 0.000 1.266 86 A HN 0.816 nan 8.150 nan 0.000 0.407 87 L N 2.553 123.900 121.223 0.207 0.000 2.353 87 L HA 0.288 4.606 4.340 -0.037 0.000 0.269 87 L C -0.222 176.699 176.870 0.085 0.000 1.085 87 L CA -0.652 54.256 54.840 0.114 0.000 0.938 87 L CB 0.420 42.551 42.059 0.119 0.000 1.312 87 L HN 0.728 nan 8.230 nan 0.000 0.429 88 D N 1.713 122.160 120.400 0.078 0.000 2.390 88 D HA 0.076 4.694 4.640 -0.037 0.000 0.249 88 D C 0.843 177.180 176.300 0.061 0.000 1.144 88 D CA 0.023 54.110 54.000 0.144 0.000 0.880 88 D CB 1.323 42.308 40.800 0.309 0.000 1.182 88 D HN 0.441 nan 8.370 nan 0.000 0.451 89 Q N 2.473 122.271 119.800 -0.003 0.000 2.391 89 Q HA 0.146 4.463 4.340 -0.037 0.000 0.211 89 Q C 1.319 177.261 176.000 -0.097 0.000 0.908 89 Q CA 0.501 56.242 55.803 -0.103 0.000 0.920 89 Q CB -0.185 28.424 28.738 -0.216 0.000 1.056 89 Q HN 0.466 nan 8.270 nan 0.000 0.523 90 F N 1.408 121.403 119.950 0.074 0.000 2.186 90 F HA -0.092 4.412 4.527 -0.038 0.000 0.299 90 F C 2.288 178.137 175.800 0.080 0.000 1.090 90 F CA 1.432 59.477 58.000 0.075 0.000 1.307 90 F CB -0.225 38.827 39.000 0.086 0.000 1.019 90 F HN 0.229 nan 8.300 nan 0.000 0.489 91 S N -1.574 114.300 115.700 0.290 0.000 2.497 91 S HA 0.369 4.817 4.470 -0.037 0.000 0.218 91 S C 1.776 176.440 174.600 0.107 0.000 1.023 91 S CA 0.407 58.733 58.200 0.210 0.000 0.913 91 S CB 0.266 63.644 63.200 0.297 0.000 0.800 91 S HN 0.518 nan 8.310 nan 0.000 0.505 92 G N 1.103 109.940 108.800 0.061 0.000 2.143 92 G HA2 -0.197 3.741 3.960 -0.037 0.000 0.249 92 G HA3 -0.197 3.741 3.960 -0.037 0.000 0.249 92 G C -0.144 174.731 174.900 -0.041 0.000 0.981 92 G CA 0.506 45.612 45.100 0.009 0.000 0.665 92 G HN 0.543 nan 8.290 nan 0.000 0.528 93 L N -0.258 120.893 121.223 -0.120 0.000 2.313 93 L HA 0.670 4.988 4.340 -0.037 0.000 0.268 93 L C -0.744 175.817 176.870 -0.515 0.000 1.010 93 L CA -1.138 53.510 54.840 -0.320 0.000 0.814 93 L CB 1.513 43.307 42.059 -0.441 0.000 1.304 93 L HN -0.109 nan 8.230 nan 0.000 0.441 94 D N 1.368 121.517 120.400 -0.419 0.000 2.414 94 D HA 0.385 5.003 4.640 -0.037 0.000 0.232 94 D C -1.008 175.234 176.300 -0.096 0.000 1.070 94 D CA 0.068 53.943 54.000 -0.207 0.000 0.839 94 D CB 0.956 41.784 40.800 0.047 0.000 1.079 94 D HN 0.089 nan 8.370 nan 0.000 0.521 95 F N 3.493 123.635 119.950 0.320 0.000 2.404 95 F HA 0.509 5.014 4.527 -0.037 0.000 0.354 95 F C 0.377 176.427 175.800 0.418 0.000 1.122 95 F CA -1.013 57.175 58.000 0.314 0.000 1.080 95 F CB 1.065 40.175 39.000 0.183 0.000 1.131 95 F HN 0.264 nan 8.300 nan 0.000 0.471 96 W N 2.649 124.111 121.300 0.270 0.000 3.039 96 W HA 0.734 5.372 4.660 -0.036 0.000 0.354 96 W C -1.794 174.901 176.519 0.293 0.000 1.206 96 W CA -1.584 55.895 57.345 0.224 0.000 1.134 96 W CB 1.143 30.580 29.460 -0.039 0.000 1.493 96 W HN 0.605 nan 8.180 nan 0.000 0.591 97 D N -1.360 119.324 120.400 0.473 0.000 2.926 97 D HA 0.435 5.053 4.640 -0.037 0.000 0.282 97 D C -2.072 174.521 176.300 0.489 0.000 1.201 97 D CA -0.765 53.429 54.000 0.323 0.000 0.735 97 D CB 1.024 42.068 40.800 0.407 0.000 1.257 97 D HN 0.322 nan 8.370 nan 0.000 0.428 98 I N 0.679 121.455 120.570 0.344 0.000 2.378 98 I HA 0.506 4.654 4.170 -0.037 0.000 0.291 98 I C -0.547 175.712 176.117 0.237 0.000 0.992 98 I CA -0.671 60.802 61.300 0.288 0.000 1.154 98 I CB 1.750 39.888 38.000 0.231 0.000 1.315 98 I HN 0.407 nan 8.210 nan 0.000 0.448 99 S N 6.188 121.979 115.700 0.151 0.000 2.482 99 S HA 0.612 5.059 4.470 -0.037 0.000 0.303 99 S C 0.152 174.778 174.600 0.043 0.000 1.091 99 S CA -0.578 57.684 58.200 0.103 0.000 1.057 99 S CB 1.148 64.328 63.200 -0.034 0.000 1.031 99 S HN 0.597 nan 8.310 nan 0.000 0.485 100 L N 4.671 125.909 121.223 0.024 0.000 2.959 100 L HA 0.254 4.572 4.340 -0.037 0.000 0.259 100 L C 1.206 177.940 176.870 -0.227 0.000 1.185 100 L CA -0.011 54.768 54.840 -0.101 0.000 0.998 100 L CB 0.423 42.415 42.059 -0.112 0.000 1.337 100 L HN 0.503 nan 8.230 nan 0.000 0.555 101 V N -0.456 119.390 119.914 -0.114 0.000 2.594 101 V HA -0.209 3.889 4.120 -0.037 0.000 0.253 101 V C 1.026 177.039 176.094 -0.136 0.000 1.069 101 V CA 1.685 63.927 62.300 -0.097 0.000 1.082 101 V CB -0.275 31.509 31.823 -0.065 0.000 0.680 101 V HN 0.378 nan 8.190 nan 0.000 0.469 102 D N -0.469 119.832 120.400 -0.165 0.000 2.463 102 D HA 0.450 5.068 4.640 -0.037 0.000 0.224 102 D C 0.750 176.963 176.300 -0.144 0.000 1.174 102 D CA 0.976 54.879 54.000 -0.161 0.000 0.829 102 D CB 0.457 41.131 40.800 -0.211 0.000 0.993 102 D HN 0.459 nan 8.370 nan 0.000 0.497 103 G N 0.536 109.224 108.800 -0.188 0.000 2.728 103 G HA2 -0.134 3.803 3.960 -0.037 0.000 0.294 103 G HA3 -0.134 3.803 3.960 -0.037 0.000 0.294 103 G C -0.930 173.997 174.900 0.046 0.000 1.342 103 G CA -0.694 44.336 45.100 -0.116 0.000 0.866 103 G HN 0.179 nan 8.290 nan 0.000 0.534 104 F N 1.231 121.219 119.950 0.065 0.000 2.565 104 F HA 0.694 5.186 4.527 -0.059 0.000 0.313 104 F C 0.818 176.713 175.800 0.158 0.000 1.091 104 F CA -0.093 58.000 58.000 0.156 0.000 0.915 104 F CB 1.702 40.888 39.000 0.310 0.000 1.208 104 F HN 0.790 nan 8.300 nan 0.000 0.453 105 N N 3.718 122.072 118.700 -0.576 0.000 2.354 105 N HA 0.307 5.025 4.740 -0.037 0.000 0.253 105 N C -0.898 174.284 175.510 -0.547 0.000 1.096 105 N CA -0.252 52.603 53.050 -0.325 0.000 0.820 105 N CB 0.949 39.379 38.487 -0.096 0.000 1.610 105 N HN 0.383 nan 8.380 nan 0.000 0.501 106 I N 1.792 121.923 120.570 -0.732 0.000 2.647 106 I HA 0.452 4.600 4.170 -0.037 0.000 0.295 106 I C -2.658 173.286 176.117 -0.288 0.000 1.078 106 I CA -2.614 58.502 61.300 -0.307 0.000 1.048 106 I CB 2.699 40.724 38.000 0.043 0.000 1.239 106 I HN -0.073 nan 8.210 nan 0.000 0.421 107 P HA 0.311 nan 4.420 nan 0.000 0.275 107 P C -1.243 176.219 177.300 0.269 0.000 1.228 107 P CA -0.248 63.075 63.100 0.373 0.000 0.786 107 P CB 1.253 33.200 31.700 0.410 0.000 0.927 108 M N -0.693 119.054 119.600 0.245 0.000 2.813 108 M HA 0.637 5.095 4.480 -0.037 0.000 0.270 108 M C -1.484 174.919 176.300 0.172 0.000 1.267 108 M CA -0.575 54.811 55.300 0.143 0.000 0.822 108 M CB 1.870 34.492 32.600 0.036 0.000 1.671 108 M HN -0.022 nan 8.290 nan 0.000 0.468 109 T N 1.738 116.362 114.554 0.116 0.000 2.848 109 T HA 0.695 5.023 4.350 -0.037 0.000 0.285 109 T C -2.106 172.704 174.700 0.184 0.000 0.995 109 T CA -0.273 61.951 62.100 0.205 0.000 0.970 109 T CB 1.284 70.310 68.868 0.264 0.000 0.976 109 T HN 0.484 nan 8.240 nan 0.000 0.441 110 F N 3.699 123.638 119.950 -0.018 0.000 2.500 110 F HA 0.755 5.257 4.527 -0.041 0.000 0.349 110 F C -0.652 175.167 175.800 0.030 0.000 1.127 110 F CA -1.767 56.240 58.000 0.012 0.000 0.998 110 F CB 0.323 39.393 39.000 0.116 0.000 1.237 110 F HN 0.678 nan 8.300 nan 0.000 0.439 111 A N 7.858 130.707 122.820 0.048 0.000 2.475 111 A HA 0.895 5.193 4.320 -0.037 0.000 0.301 111 A C -3.068 174.335 177.584 -0.301 0.000 1.059 111 A CA -1.652 50.296 52.037 -0.150 0.000 0.710 111 A CB 2.335 21.308 19.000 -0.045 0.000 1.288 111 A HN 0.383 nan 8.150 nan 0.000 0.408 112 P HA 0.207 nan 4.420 nan 0.000 0.286 112 P C 0.812 177.881 177.300 -0.384 0.000 1.261 112 P CA -0.018 62.696 63.100 -0.644 0.000 0.821 112 P CB 1.378 32.709 31.700 -0.616 0.000 1.013 113 T N -0.943 113.364 114.554 -0.412 0.000 2.867 113 T HA -0.087 4.241 4.350 -0.037 0.000 0.268 113 T C 0.600 175.186 174.700 -0.190 0.000 1.057 113 T CA 0.969 62.922 62.100 -0.245 0.000 1.136 113 T CB -0.869 67.862 68.868 -0.227 0.000 0.874 113 T HN 0.452 nan 8.240 nan 0.000 0.466 114 N N 3.226 121.789 118.700 -0.229 0.000 2.816 114 N HA 0.309 5.027 4.740 -0.037 0.000 0.236 114 N C -2.895 172.550 175.510 -0.108 0.000 1.076 114 N CA -1.568 51.394 53.050 -0.147 0.000 0.902 114 N CB 1.594 39.993 38.487 -0.147 0.000 1.149 114 N HN 0.409 nan 8.380 nan 0.000 0.506 115 P HA 0.172 nan 4.420 nan 0.000 0.274 115 P C -0.353 176.969 177.300 0.036 0.000 1.246 115 P CA -0.004 63.111 63.100 0.025 0.000 0.795 115 P CB 1.558 33.299 31.700 0.069 0.000 1.006 116 S N -0.632 115.115 115.700 0.079 0.000 3.576 116 S HA 0.582 5.030 4.470 -0.037 0.000 0.321 116 S C 0.475 175.118 174.600 0.072 0.000 1.174 116 S CA -0.498 57.736 58.200 0.058 0.000 1.102 116 S CB -0.428 62.799 63.200 0.044 0.000 1.467 116 S HN 0.584 nan 8.310 nan 0.000 0.701 117 G N 0.526 109.360 108.800 0.057 0.000 2.257 117 G HA2 0.347 4.285 3.960 -0.037 0.000 0.235 117 G HA3 0.347 4.285 3.960 -0.037 0.000 0.235 117 G C 1.306 176.245 174.900 0.066 0.000 1.225 117 G CA 0.044 45.172 45.100 0.045 0.000 0.878 117 G HN 1.545 nan 8.290 nan 0.000 0.505 118 G N 2.263 111.066 108.800 0.005 0.000 3.224 118 G HA2 -0.390 3.548 3.960 -0.037 0.000 0.244 118 G HA3 -0.390 3.548 3.960 -0.037 0.000 0.244 118 G C 1.694 176.678 174.900 0.139 0.000 1.059 118 G CA 1.445 46.527 45.100 -0.030 0.000 0.715 118 G HN 0.596 nan 8.290 nan 0.000 0.689 119 K N -0.713 119.780 120.400 0.156 0.000 2.459 119 K HA 0.121 4.419 4.320 -0.037 0.000 0.193 119 K C 0.704 177.561 176.600 0.429 0.000 1.030 119 K CA 0.158 56.561 56.287 0.193 0.000 1.026 119 K CB -0.252 32.259 32.500 0.017 0.000 0.809 119 K HN 0.333 nan 8.250 nan 0.000 0.504 120 c N 3.460 122.319 118.600 0.433 0.000 2.787 120 c HA 0.359 4.907 4.570 -0.037 0.000 0.265 120 c C -0.662 173.704 174.090 0.458 0.000 1.190 120 c CA -0.537 56.087 56.329 0.491 0.000 1.616 120 c CB -1.372 41.337 42.510 0.332 0.000 1.732 120 c HN 0.550 nan 8.230 nan 0.000 0.433 121 H N 1.152 120.404 119.070 0.304 0.000 2.990 121 H HA 0.694 5.229 4.556 -0.035 0.000 0.343 121 H C -0.418 174.980 175.328 0.117 0.000 1.270 121 H CA -0.270 55.872 56.048 0.158 0.000 1.118 121 H CB 1.095 30.917 29.762 0.100 0.000 1.861 121 H HN 0.466 nan 8.280 nan 0.000 0.544 122 A N 1.357 124.120 122.820 -0.095 0.000 2.498 122 A HA 0.462 4.760 4.320 -0.037 0.000 0.239 122 A C 0.570 177.758 177.584 -0.661 0.000 1.068 122 A CA 0.226 52.115 52.037 -0.246 0.000 0.766 122 A CB -0.690 18.278 19.000 -0.053 0.000 1.003 122 A HN 0.673 nan 8.150 nan 0.000 0.497 123 I N -0.771 119.350 120.570 -0.747 0.000 2.865 123 I HA 0.852 5.000 4.170 -0.037 0.000 0.302 123 I C -0.923 174.718 176.117 -0.794 0.000 1.140 123 I CA -1.074 59.710 61.300 -0.860 0.000 1.021 123 I CB 2.407 39.910 38.000 -0.829 0.000 1.233 123 I HN 0.794 nan 8.210 nan 0.000 0.427 124 H N 2.488 121.555 119.070 -0.005 0.000 2.977 124 H HA 0.666 5.199 4.556 -0.037 0.000 0.350 124 H C -1.489 173.894 175.328 0.092 0.000 1.238 124 H CA -0.996 55.091 56.048 0.065 0.000 1.124 124 H CB 1.868 31.669 29.762 0.065 0.000 1.866 124 H HN 0.819 nan 8.280 nan 0.000 0.550 125 c N 2.447 121.216 118.600 0.282 0.000 2.949 125 c HA 0.464 5.012 4.570 -0.037 0.000 0.306 125 c C 0.663 174.935 174.090 0.303 0.000 1.045 125 c CA 0.319 56.805 56.329 0.262 0.000 1.414 125 c CB -0.987 41.710 42.510 0.312 0.000 1.854 125 c HN 1.000 nan 8.230 nan 0.000 0.487 126 T N 0.868 115.545 114.554 0.205 0.000 3.091 126 T HA 0.455 4.783 4.350 -0.037 0.000 0.277 126 T C 0.789 175.552 174.700 0.105 0.000 0.996 126 T CA 0.497 62.709 62.100 0.186 0.000 0.897 126 T CB 0.162 69.104 68.868 0.124 0.000 1.109 126 T HN 1.004 nan 8.240 nan 0.000 0.534 127 A N 1.985 124.818 122.820 0.022 0.000 2.448 127 A HA 0.279 4.577 4.320 -0.037 0.000 0.239 127 A C 0.723 178.255 177.584 -0.086 0.000 1.080 127 A CA -0.337 51.665 52.037 -0.058 0.000 0.779 127 A CB -0.270 18.646 19.000 -0.140 0.000 1.026 127 A HN 0.591 nan 8.150 nan 0.000 0.499 128 N N 1.456 120.119 118.700 -0.062 0.000 3.193 128 N HA 0.078 4.796 4.740 -0.037 0.000 0.312 128 N C 0.750 176.204 175.510 -0.094 0.000 1.261 128 N CA -0.256 52.780 53.050 -0.024 0.000 1.208 128 N CB -0.364 38.133 38.487 0.017 0.000 1.471 128 N HN 0.662 nan 8.380 nan 0.000 0.548 129 I N 0.926 121.313 120.570 -0.305 0.000 2.226 129 I HA -0.308 3.840 4.170 -0.037 0.000 0.245 129 I C 1.862 177.966 176.117 -0.023 0.000 1.100 129 I CA 1.255 62.354 61.300 -0.336 0.000 1.374 129 I CB -0.219 37.226 38.000 -0.925 0.000 1.057 129 I HN 0.526 nan 8.210 nan 0.000 0.413 130 N N 0.328 119.063 118.700 0.057 0.000 2.166 130 N HA -0.132 4.586 4.740 -0.037 0.000 0.186 130 N C 1.917 177.493 175.510 0.111 0.000 1.019 130 N CA 1.092 54.253 53.050 0.185 0.000 0.856 130 N CB -0.224 38.433 38.487 0.283 0.000 0.993 130 N HN 0.382 nan 8.380 nan 0.000 0.426 131 G N 0.777 109.631 108.800 0.090 0.000 2.448 131 G HA2 -0.162 3.776 3.960 -0.037 0.000 0.218 131 G HA3 -0.162 3.776 3.960 -0.037 0.000 0.218 131 G C 1.090 176.028 174.900 0.063 0.000 1.135 131 G CA 0.402 45.542 45.100 0.068 0.000 0.784 131 G HN 0.382 nan 8.290 nan 0.000 0.543 132 E N -0.856 119.400 120.200 0.094 0.000 2.476 132 E HA 0.108 4.436 4.350 -0.037 0.000 0.199 132 E C 0.626 177.287 176.600 0.101 0.000 1.021 132 E CA -0.569 55.908 56.400 0.130 0.000 0.907 132 E CB 0.286 30.090 29.700 0.172 0.000 0.974 132 E HN 0.211 nan 8.360 nan 0.000 0.489 133 c N 3.517 122.135 118.600 0.031 0.000 2.378 133 c HA 0.011 4.559 4.570 -0.037 0.000 0.395 133 c C -1.927 171.942 174.090 -0.368 0.000 1.476 133 c CA -1.200 54.932 56.329 -0.328 0.000 1.541 133 c CB -0.249 42.187 42.510 -0.123 0.000 2.524 133 c HN 0.113 nan 8.230 nan 0.000 0.595 134 P HA 0.122 nan 4.420 nan 0.000 0.267 134 P C 0.512 177.714 177.300 -0.162 0.000 1.200 134 P CA 0.102 63.048 63.100 -0.256 0.000 0.772 134 P CB 0.395 31.987 31.700 -0.181 0.000 0.855 135 R N 1.868 122.333 120.500 -0.057 0.000 2.152 135 R HA -0.169 4.149 4.340 -0.037 0.000 0.232 135 R C 0.821 177.082 176.300 -0.065 0.000 1.117 135 R CA 1.621 57.695 56.100 -0.044 0.000 0.981 135 R CB -0.556 29.743 30.300 -0.002 0.000 0.870 135 R HN 0.289 nan 8.270 nan 0.000 0.451 136 E N 0.999 121.162 120.200 -0.061 0.000 2.208 136 E HA 0.008 4.335 4.350 -0.037 0.000 0.193 136 E C 1.509 177.946 176.600 -0.272 0.000 0.988 136 E CA 0.901 57.240 56.400 -0.101 0.000 0.828 136 E CB 0.113 29.845 29.700 0.053 0.000 0.763 136 E HN 0.413 nan 8.360 nan 0.000 0.478 137 L N -0.455 120.588 121.223 -0.302 0.000 2.693 137 L HA 0.271 4.589 4.340 -0.037 0.000 0.235 137 L C 0.867 177.642 176.870 -0.158 0.000 1.127 137 L CA -0.335 54.332 54.840 -0.288 0.000 0.914 137 L CB 0.313 42.178 42.059 -0.322 0.000 1.193 137 L HN -0.133 nan 8.230 nan 0.000 0.502 138 R N 2.008 122.427 120.500 -0.135 0.000 2.267 138 R HA 0.404 4.722 4.340 -0.037 0.000 0.319 138 R C -0.691 175.576 176.300 -0.054 0.000 1.067 138 R CA -0.118 55.940 56.100 -0.071 0.000 0.936 138 R CB 0.893 31.155 30.300 -0.063 0.000 1.006 138 R HN 0.029 nan 8.270 nan 0.000 0.452 139 V N 1.856 121.754 119.914 -0.025 0.000 3.141 139 V HA 0.631 4.729 4.120 -0.037 0.000 0.312 139 V C -2.585 173.502 176.094 -0.011 0.000 1.157 139 V CA -2.882 59.401 62.300 -0.028 0.000 1.041 139 V CB 1.771 33.574 31.823 -0.034 0.000 1.071 139 V HN 0.667 nan 8.190 nan 0.000 0.441 140 P HA 0.321 nan 4.420 nan 0.000 0.259 140 P C 0.831 178.120 177.300 -0.018 0.000 1.211 140 P CA 1.850 64.936 63.100 -0.023 0.000 0.810 140 P CB 0.166 31.844 31.700 -0.036 0.000 0.815 141 G N 2.166 110.963 108.800 -0.007 0.000 2.141 141 G HA2 0.013 3.951 3.960 -0.037 0.000 0.242 141 G HA3 0.013 3.951 3.960 -0.037 0.000 0.242 141 G C 0.351 175.276 174.900 0.043 0.000 0.982 141 G CA -0.341 44.755 45.100 -0.006 0.000 0.662 141 G HN 0.938 nan 8.290 nan 0.000 0.527 142 G N -2.295 106.554 108.800 0.083 0.000 2.489 142 G HA2 0.574 4.512 3.960 -0.037 0.000 0.305 142 G HA3 0.574 4.512 3.960 -0.037 0.000 0.305 142 G C -1.187 173.828 174.900 0.192 0.000 1.311 142 G CA 0.364 45.563 45.100 0.165 0.000 0.813 142 G HN 1.443 nan 8.290 nan 0.000 0.480 143 c N 1.087 119.861 118.600 0.290 0.000 2.522 143 c HA 0.641 5.189 4.570 -0.037 0.000 0.344 143 c C -0.533 173.750 174.090 0.321 0.000 1.104 143 c CA -1.181 55.323 56.329 0.291 0.000 1.317 143 c CB -0.201 42.548 42.510 0.398 0.000 1.896 143 c HN 0.620 nan 8.230 nan 0.000 0.443 144 N N 3.218 122.006 118.700 0.147 0.000 2.525 144 N HA 0.138 4.856 4.740 -0.037 0.000 0.271 144 N C -0.252 175.313 175.510 0.090 0.000 1.194 144 N CA 0.329 53.412 53.050 0.056 0.000 0.964 144 N CB 0.770 39.220 38.487 -0.061 0.000 1.126 144 N HN 0.851 nan 8.380 nan 0.000 0.452 145 N N 1.766 120.421 118.700 -0.074 0.000 2.518 145 N HA 0.100 4.818 4.740 -0.037 0.000 0.266 145 N C -1.364 174.114 175.510 -0.053 0.000 1.196 145 N CA -1.290 51.692 53.050 -0.113 0.000 0.947 145 N CB 1.098 39.467 38.487 -0.198 0.000 1.098 145 N HN 0.318 nan 8.380 nan 0.000 0.450 146 P HA -0.205 nan 4.420 nan 0.000 0.218 146 P C 1.326 178.529 177.300 -0.162 0.000 1.146 146 P CA 0.892 63.851 63.100 -0.235 0.000 0.813 146 P CB -0.143 31.218 31.700 -0.566 0.000 0.778 147 c N -0.342 118.261 118.600 0.005 0.000 2.425 147 c HA -0.091 4.457 4.570 -0.037 0.000 0.277 147 c C 2.742 176.869 174.090 0.061 0.000 1.280 147 c CA 1.847 58.261 56.329 0.141 0.000 1.744 147 c CB -1.866 40.739 42.510 0.158 0.000 1.989 147 c HN 0.221 nan 8.230 nan 0.000 0.491 148 T N 0.300 114.841 114.554 -0.022 0.000 2.737 148 T HA -0.105 4.223 4.350 -0.037 0.000 0.265 148 T C 1.811 176.439 174.700 -0.119 0.000 1.038 148 T CA 2.320 64.385 62.100 -0.057 0.000 1.144 148 T CB -0.594 68.226 68.868 -0.080 0.000 0.866 148 T HN 0.654 nan 8.240 nan 0.000 0.434 149 T N 1.307 115.717 114.554 -0.240 0.000 2.777 149 T HA 0.016 4.344 4.350 -0.037 0.000 0.266 149 T C 1.383 175.755 174.700 -0.547 0.000 1.040 149 T CA 1.181 62.981 62.100 -0.500 0.000 1.141 149 T CB -0.299 68.049 68.868 -0.868 0.000 0.868 149 T HN 0.341 nan 8.240 nan 0.000 0.444 150 F N 0.435 120.356 119.950 -0.048 0.000 2.602 150 F HA 0.462 4.953 4.527 -0.059 0.000 0.284 150 F C 1.767 177.653 175.800 0.144 0.000 1.111 150 F CA 0.132 58.175 58.000 0.073 0.000 1.405 150 F CB -0.473 38.628 39.000 0.169 0.000 1.121 150 F HN 0.359 nan 8.300 nan 0.000 0.603 151 G N 0.184 109.182 108.800 0.330 0.000 2.796 151 G HA2 0.329 4.267 3.960 -0.037 0.000 0.226 151 G HA3 0.329 4.267 3.960 -0.037 0.000 0.226 151 G C 0.124 175.212 174.900 0.312 0.000 1.381 151 G CA -0.258 44.996 45.100 0.257 0.000 0.867 151 G HN 1.363 nan 8.290 nan 0.000 0.552 152 G N -2.112 106.804 108.800 0.194 0.000 2.663 152 G HA2 0.340 4.278 3.960 -0.037 0.000 0.686 152 G HA3 0.340 4.278 3.960 -0.037 0.000 0.686 152 G C 0.464 175.426 174.900 0.104 0.000 1.246 152 G CA 0.884 46.063 45.100 0.133 0.000 0.795 152 G HN 2.281 nan 8.290 nan 0.000 0.627 153 Q N 0.346 120.173 119.800 0.045 0.000 2.030 153 Q HA -0.187 4.130 4.340 -0.037 0.000 0.204 153 Q C 2.557 178.559 176.000 0.004 0.000 0.986 153 Q CA 3.042 58.863 55.803 0.031 0.000 0.843 153 Q CB -0.496 28.247 28.738 0.008 0.000 0.904 153 Q HN 0.863 nan 8.270 nan 0.000 0.420 154 Q N -1.518 118.221 119.800 -0.101 0.000 2.142 154 Q HA -0.271 4.047 4.340 -0.037 0.000 0.213 154 Q C 1.349 177.227 176.000 -0.203 0.000 1.004 154 Q CA 2.388 58.034 55.803 -0.262 0.000 0.883 154 Q CB -0.220 28.189 28.738 -0.548 0.000 0.939 154 Q HN 0.635 nan 8.270 nan 0.000 0.413 155 Y N -2.056 118.306 120.300 0.103 0.000 2.441 155 Y HA 0.059 4.589 4.550 -0.033 0.000 0.288 155 Y C 2.284 178.273 175.900 0.149 0.000 1.118 155 Y CA 0.202 58.389 58.100 0.144 0.000 1.215 155 Y CB -0.063 38.514 38.460 0.196 0.000 1.118 155 Y HN 0.227 nan 8.280 nan 0.000 0.547 156 c N -2.108 116.658 118.600 0.276 0.000 2.634 156 c HA 0.164 4.712 4.570 -0.037 0.000 0.268 156 c C 1.176 175.357 174.090 0.152 0.000 1.322 156 c CA -0.252 56.194 56.329 0.196 0.000 1.737 156 c CB -1.142 41.463 42.510 0.158 0.000 1.976 156 c HN 0.705 nan 8.230 nan 0.000 0.547 157 c N 1.930 120.610 118.600 0.134 0.000 4.432 157 c HA -0.166 4.382 4.570 -0.037 0.000 0.294 157 c C 1.853 175.992 174.090 0.081 0.000 1.398 157 c CA 1.086 57.481 56.329 0.111 0.000 1.988 157 c CB -3.369 39.233 42.510 0.154 0.000 1.251 157 c HN 0.814 nan 8.230 nan 0.000 0.791 158 T N -2.724 111.872 114.554 0.070 0.000 2.978 158 T HA -0.075 4.253 4.350 -0.037 0.000 0.262 158 T C 1.403 176.127 174.700 0.040 0.000 1.063 158 T CA 1.573 63.706 62.100 0.054 0.000 1.140 158 T CB -0.054 68.846 68.868 0.054 0.000 0.886 158 T HN 0.783 nan 8.240 nan 0.000 0.470 159 Q N 0.859 120.681 119.800 0.037 0.000 2.302 159 Q HA 0.459 4.777 4.340 -0.037 0.000 0.202 159 Q C 1.224 177.238 176.000 0.024 0.000 0.936 159 Q CA 0.505 56.324 55.803 0.026 0.000 0.886 159 Q CB 0.373 29.123 28.738 0.021 0.000 0.986 159 Q HN 0.683 nan 8.270 nan 0.000 0.487 160 G N 0.376 109.194 108.800 0.030 0.000 2.348 160 G HA2 0.216 4.154 3.960 -0.037 0.000 0.296 160 G HA3 0.216 4.154 3.960 -0.037 0.000 0.296 160 G C -3.031 171.893 174.900 0.040 0.000 1.258 160 G CA -1.145 43.972 45.100 0.029 0.000 0.868 160 G HN -0.242 nan 8.290 nan 0.000 0.488 161 P HA 0.367 nan 4.420 nan 0.000 0.266 161 P C 0.185 177.519 177.300 0.056 0.000 1.193 161 P CA 0.166 63.296 63.100 0.051 0.000 0.770 161 P CB 0.398 32.120 31.700 0.037 0.000 0.836 162 c N 0.569 119.224 118.600 0.092 0.000 3.318 162 c HA 0.970 5.518 4.570 -0.037 0.000 0.322 162 c C 0.007 174.152 174.090 0.093 0.000 1.398 162 c CA -0.340 56.034 56.329 0.075 0.000 1.339 162 c CB 1.521 44.094 42.510 0.104 0.000 1.668 162 c HN 0.668 nan 8.230 nan 0.000 0.462 163 G N -0.017 108.743 108.800 -0.066 0.000 2.949 163 G HA2 0.882 4.820 3.960 -0.037 0.000 0.285 163 G HA3 0.882 4.820 3.960 -0.037 0.000 0.285 163 G C -3.170 171.326 174.900 -0.673 0.000 1.395 163 G CA -1.198 43.779 45.100 -0.205 0.000 0.901 163 G HN 0.823 nan 8.290 nan 0.000 0.519 164 P HA 0.280 nan 4.420 nan 0.000 0.272 164 P C -0.106 177.057 177.300 -0.227 0.000 1.230 164 P CA 0.174 62.885 63.100 -0.648 0.000 0.788 164 P CB 1.215 32.761 31.700 -0.258 0.000 0.949 165 T N -2.587 111.938 114.554 -0.047 0.000 2.858 165 T HA 0.309 4.636 4.350 -0.037 0.000 0.285 165 T C 0.769 175.569 174.700 0.166 0.000 1.052 165 T CA -0.594 61.568 62.100 0.104 0.000 1.009 165 T CB 0.551 69.600 68.868 0.302 0.000 1.241 165 T HN 0.232 nan 8.240 nan 0.000 0.542 166 F N 0.435 120.383 119.950 -0.003 0.000 2.126 166 F HA 0.027 4.534 4.527 -0.032 0.000 0.299 166 F C 1.523 177.333 175.800 0.017 0.000 1.096 166 F CA 1.280 59.223 58.000 -0.094 0.000 1.255 166 F CB -0.563 38.246 39.000 -0.318 0.000 0.997 166 F HN 0.500 nan 8.300 nan 0.000 0.479 167 F N 0.563 120.624 119.950 0.185 0.000 2.259 167 F HA -0.065 4.437 4.527 -0.043 0.000 0.298 167 F C 2.929 178.880 175.800 0.253 0.000 1.088 167 F CA 1.058 59.124 58.000 0.109 0.000 1.358 167 F CB -1.398 37.705 39.000 0.173 0.000 1.040 167 F HN 0.143 nan 8.300 nan 0.000 0.505 168 S N -0.078 115.894 115.700 0.453 0.000 2.387 168 S HA -0.159 4.289 4.470 -0.037 0.000 0.226 168 S C 1.901 176.719 174.600 0.364 0.000 1.026 168 S CA 0.808 59.284 58.200 0.459 0.000 0.972 168 S CB -0.514 62.893 63.200 0.346 0.000 0.814 168 S HN 0.347 nan 8.310 nan 0.000 0.477 169 K N 0.359 120.871 120.400 0.186 0.000 2.209 169 K HA 0.007 4.305 4.320 -0.037 0.000 0.204 169 K C 1.725 178.319 176.600 -0.009 0.000 1.048 169 K CA 1.278 57.607 56.287 0.070 0.000 0.940 169 K CB -0.395 32.100 32.500 -0.007 0.000 0.729 169 K HN 0.522 nan 8.250 nan 0.000 0.451 170 F N 0.691 120.540 119.950 -0.168 0.000 2.134 170 F HA -0.188 4.301 4.527 -0.062 0.000 0.299 170 F C 1.501 177.138 175.800 -0.271 0.000 1.097 170 F CA 1.411 59.228 58.000 -0.306 0.000 1.264 170 F CB -0.154 38.594 39.000 -0.419 0.000 1.001 170 F HN -0.139 nan 8.300 nan 0.000 0.479 171 F N 0.560 120.451 119.950 -0.099 0.000 2.149 171 F HA 0.011 4.616 4.527 0.131 0.000 0.294 171 F C 2.393 178.115 175.800 -0.130 0.000 1.095 171 F CA 1.365 59.271 58.000 -0.156 0.000 1.276 171 F CB -0.946 38.116 39.000 0.103 0.000 1.023 171 F HN -0.154 nan 8.300 nan 0.000 0.480 172 K N 0.869 121.363 120.400 0.157 0.000 2.063 172 K HA -0.230 4.068 4.320 -0.037 0.000 0.208 172 K C 2.123 178.724 176.600 0.002 0.000 1.048 172 K CA 1.517 57.862 56.287 0.096 0.000 0.928 172 K CB -0.593 31.985 32.500 0.130 0.000 0.713 172 K HN 0.319 nan 8.250 nan 0.000 0.442 173 Q N 0.013 119.774 119.800 -0.065 0.000 2.096 173 Q HA -0.203 4.115 4.340 -0.037 0.000 0.204 173 Q C 1.788 177.716 176.000 -0.121 0.000 0.982 173 Q CA 1.783 57.529 55.803 -0.095 0.000 0.850 173 Q CB 0.021 28.676 28.738 -0.139 0.000 0.901 173 Q HN 0.272 nan 8.270 nan 0.000 0.422 174 R N -1.538 118.839 120.500 -0.206 0.000 2.161 174 R HA 0.115 4.433 4.340 -0.037 0.000 0.213 174 R C 0.298 176.547 176.300 -0.086 0.000 1.055 174 R CA 0.494 56.474 56.100 -0.199 0.000 0.996 174 R CB 0.574 30.644 30.300 -0.383 0.000 0.901 174 R HN 0.108 nan 8.270 nan 0.000 0.456 175 c N 1.413 119.996 118.600 -0.029 0.000 3.328 175 c HA 0.263 4.811 4.570 -0.037 0.000 0.230 175 c C -1.621 172.506 174.090 0.062 0.000 1.232 175 c CA -1.300 55.058 56.329 0.048 0.000 1.431 175 c CB 1.546 44.117 42.510 0.102 0.000 1.818 175 c HN 0.263 nan 8.230 nan 0.000 0.484 176 P HA -0.089 nan 4.420 nan 0.000 0.222 176 P C 0.593 177.931 177.300 0.064 0.000 1.147 176 P CA 1.507 64.638 63.100 0.051 0.000 0.790 176 P CB 0.378 32.105 31.700 0.044 0.000 0.780 177 D N -0.360 120.089 120.400 0.082 0.000 2.340 177 D HA 0.197 4.815 4.640 -0.037 0.000 0.220 177 D C 0.868 177.235 176.300 0.112 0.000 1.039 177 D CA 0.271 54.343 54.000 0.121 0.000 0.866 177 D CB 0.336 41.169 40.800 0.054 0.000 0.913 177 D HN 0.175 nan 8.370 nan 0.000 0.523 178 A N -0.075 122.794 122.820 0.082 0.000 2.356 178 A HA 0.452 4.750 4.320 -0.037 0.000 0.323 178 A C -0.943 176.680 177.584 0.064 0.000 1.119 178 A CA -0.599 51.502 52.037 0.106 0.000 0.790 178 A CB 0.788 19.877 19.000 0.148 0.000 1.273 178 A HN -0.021 nan 8.150 nan 0.000 0.452 179 Y N 1.610 121.929 120.300 0.032 0.000 2.677 179 Y HA 0.072 4.584 4.550 -0.064 0.000 0.335 179 Y C 1.794 177.694 175.900 -0.000 0.000 1.162 179 Y CA 1.426 59.509 58.100 -0.029 0.000 1.483 179 Y CB 0.758 39.184 38.460 -0.057 0.000 1.209 179 Y HN 0.751 nan 8.280 nan 0.000 0.528 180 S N 3.007 118.799 115.700 0.154 0.000 2.502 180 S HA 0.136 4.584 4.470 -0.037 0.000 0.215 180 S C -0.449 174.353 174.600 0.335 0.000 1.009 180 S CA 0.012 58.355 58.200 0.237 0.000 0.908 180 S CB -0.043 63.354 63.200 0.328 0.000 0.801 180 S HN 0.605 nan 8.310 nan 0.000 0.505 181 Y N -2.759 117.647 120.300 0.177 0.000 2.638 181 Y HA 0.691 5.188 4.550 -0.087 0.000 0.335 181 Y C -2.935 173.089 175.900 0.206 0.000 1.155 181 Y CA -2.535 55.669 58.100 0.174 0.000 1.046 181 Y CB 0.176 38.747 38.460 0.185 0.000 1.303 181 Y HN -0.274 nan 8.280 nan 0.000 0.460 182 P HA -0.192 nan 4.420 nan 0.000 0.218 182 P C -0.136 177.176 177.300 0.019 0.000 1.152 182 P CA 2.434 65.590 63.100 0.093 0.000 0.857 182 P CB 0.145 31.934 31.700 0.148 0.000 0.787 183 Q N -1.658 118.085 119.800 -0.095 0.000 2.211 183 Q HA 0.117 4.435 4.340 -0.037 0.000 0.301 183 Q C -0.123 175.610 176.000 -0.445 0.000 0.884 183 Q CA -0.173 55.570 55.803 -0.099 0.000 1.115 183 Q CB -0.016 28.788 28.738 0.110 0.000 1.217 183 Q HN 0.054 nan 8.270 nan 0.000 0.451 184 D N 1.158 121.102 120.400 -0.760 0.000 2.676 184 D HA -0.027 4.591 4.640 -0.037 0.000 0.239 184 D C 0.510 176.405 176.300 -0.674 0.000 1.213 184 D CA 0.119 53.616 54.000 -0.839 0.000 0.835 184 D CB 0.252 40.570 40.800 -0.804 0.000 1.009 184 D HN 0.180 nan 8.370 nan 0.000 0.479 185 D N 0.351 120.543 120.400 -0.346 0.000 2.103 185 D HA -0.166 4.452 4.640 -0.037 0.000 0.190 185 D C -0.671 175.447 176.300 -0.303 0.000 0.997 185 D CA 1.100 54.942 54.000 -0.264 0.000 0.833 185 D CB -1.436 39.337 40.800 -0.046 0.000 0.961 185 D HN 0.346 nan 8.370 nan 0.000 0.447 186 P HA -0.147 nan 4.420 nan 0.000 0.218 186 P C 1.384 178.542 177.300 -0.237 0.000 1.154 186 P CA 2.497 65.486 63.100 -0.184 0.000 0.872 186 P CB -0.170 31.463 31.700 -0.111 0.000 0.790 187 T N -6.834 107.568 114.554 -0.253 0.000 3.054 187 T HA 0.229 4.557 4.350 -0.037 0.000 0.255 187 T C 1.078 175.620 174.700 -0.264 0.000 1.035 187 T CA 0.049 62.015 62.100 -0.224 0.000 0.941 187 T CB -0.373 68.424 68.868 -0.117 0.000 1.026 187 T HN -0.097 nan 8.240 nan 0.000 0.533 188 S N 0.518 115.958 115.700 -0.433 0.000 2.701 188 S HA 0.250 4.698 4.470 -0.037 0.000 0.242 188 S C 0.341 174.755 174.600 -0.310 0.000 1.025 188 S CA -0.420 57.544 58.200 -0.392 0.000 1.016 188 S CB 0.672 63.308 63.200 -0.940 0.000 0.977 188 S HN 0.422 nan 8.310 nan 0.000 0.546 189 T N 2.927 117.185 114.554 -0.493 0.000 2.743 189 T HA 0.589 4.917 4.350 -0.037 0.000 0.293 189 T C -1.006 173.223 174.700 -0.786 0.000 0.945 189 T CA 0.096 61.972 62.100 -0.374 0.000 1.030 189 T CB 0.005 68.723 68.868 -0.251 0.000 0.912 189 T HN 0.076 nan 8.240 nan 0.000 0.483 190 F N 1.752 121.500 119.950 -0.336 0.000 2.532 190 F HA 0.591 5.091 4.527 -0.045 0.000 0.321 190 F C 0.590 176.196 175.800 -0.323 0.000 1.089 190 F CA -0.771 56.892 58.000 -0.561 0.000 0.926 190 F CB 2.474 40.647 39.000 -1.379 0.000 1.168 190 F HN 0.313 nan 8.300 nan 0.000 0.459 191 T N 1.512 116.138 114.554 0.120 0.000 2.971 191 T HA 0.534 4.862 4.350 -0.037 0.000 0.304 191 T C -1.274 173.660 174.700 0.390 0.000 1.038 191 T CA -0.580 61.716 62.100 0.326 0.000 1.007 191 T CB 1.236 70.277 68.868 0.290 0.000 1.055 191 T HN 0.621 nan 8.240 nan 0.000 0.451 192 c N 3.303 122.140 118.600 0.394 0.000 2.779 192 c HA 0.729 5.277 4.570 -0.037 0.000 0.314 192 c C -2.482 171.668 174.090 0.100 0.000 1.231 192 c CA -1.796 54.689 56.329 0.260 0.000 1.652 192 c CB 1.789 44.455 42.510 0.260 0.000 2.198 192 c HN 0.601 nan 8.230 nan 0.000 0.483 193 P HA 0.235 nan 4.420 nan 0.000 0.281 193 P C -0.051 177.242 177.300 -0.011 0.000 1.252 193 P CA 0.464 63.570 63.100 0.010 0.000 0.778 193 P CB 0.353 32.059 31.700 0.009 0.000 0.895 194 G N 2.497 111.282 108.800 -0.024 0.000 2.265 194 G HA2 0.259 4.197 3.960 -0.037 0.000 0.240 194 G HA3 0.259 4.197 3.960 -0.037 0.000 0.240 194 G C 1.201 176.085 174.900 -0.027 0.000 1.270 194 G CA 0.410 45.496 45.100 -0.024 0.000 0.901 194 G HN 0.851 nan 8.290 nan 0.000 0.507 195 G N 1.319 110.099 108.800 -0.032 0.000 2.257 195 G HA2 -0.330 3.608 3.960 -0.037 0.000 0.267 195 G HA3 -0.330 3.608 3.960 -0.037 0.000 0.267 195 G C 1.817 176.673 174.900 -0.073 0.000 0.984 195 G CA 1.329 46.400 45.100 -0.050 0.000 0.626 195 G HN 2.016 nan 8.290 nan 0.000 0.540 196 S N -1.137 114.519 115.700 -0.073 0.000 2.555 196 S HA 0.401 4.849 4.470 -0.037 0.000 0.230 196 S C 0.794 175.309 174.600 -0.141 0.000 0.978 196 S CA 1.821 59.971 58.200 -0.084 0.000 0.934 196 S CB 0.223 63.389 63.200 -0.057 0.000 0.766 196 S HN 1.731 nan 8.310 nan 0.000 0.533 197 T N -0.122 114.306 114.554 -0.211 0.000 2.733 197 T HA 0.377 4.705 4.350 -0.037 0.000 0.312 197 T C -1.998 172.412 174.700 -0.484 0.000 1.590 197 T CA -0.853 61.036 62.100 -0.351 0.000 1.005 197 T CB 1.047 69.638 68.868 -0.463 0.000 1.528 197 T HN 0.202 nan 8.240 nan 0.000 0.496 198 N N -0.013 118.359 118.700 -0.547 0.000 2.619 198 N HA 0.633 5.351 4.740 -0.037 0.000 0.294 198 N C -1.529 173.479 175.510 -0.837 0.000 1.279 198 N CA -0.319 52.432 53.050 -0.497 0.000 0.867 198 N CB 1.309 39.644 38.487 -0.253 0.000 1.329 198 N HN 0.562 nan 8.380 nan 0.000 0.557 199 Y N -0.296 119.831 120.300 -0.288 0.000 2.602 199 Y HA 0.524 5.054 4.550 -0.034 0.000 0.342 199 Y C 0.160 175.943 175.900 -0.195 0.000 1.029 199 Y CA -0.863 57.053 58.100 -0.306 0.000 1.080 199 Y CB 1.857 40.097 38.460 -0.368 0.000 1.284 199 Y HN 0.206 nan 8.280 nan 0.000 0.485 200 R N 0.776 121.293 120.500 0.027 0.000 2.574 200 R HA 0.776 5.094 4.340 -0.037 0.000 0.288 200 R C -2.336 173.997 176.300 0.055 0.000 1.004 200 R CA -0.660 55.437 56.100 -0.005 0.000 0.895 200 R CB 1.751 32.025 30.300 -0.043 0.000 1.191 200 R HN 0.559 nan 8.270 nan 0.000 0.444 201 V N 6.476 126.341 119.914 -0.081 0.000 2.407 201 V HA 0.474 4.572 4.120 -0.037 0.000 0.291 201 V C -0.345 175.549 176.094 -0.333 0.000 1.018 201 V CA -0.573 61.594 62.300 -0.221 0.000 0.842 201 V CB 1.622 33.198 31.823 -0.412 0.000 0.996 201 V HN 0.628 nan 8.190 nan 0.000 0.426 202 I N 4.797 125.197 120.570 -0.284 0.000 2.406 202 I HA 0.500 4.648 4.170 -0.037 0.000 0.290 202 I C -0.912 175.035 176.117 -0.284 0.000 0.999 202 I CA -0.453 60.700 61.300 -0.244 0.000 1.124 202 I CB 1.800 39.764 38.000 -0.060 0.000 1.289 202 I HN 0.352 nan 8.210 nan 0.000 0.441 203 F N 3.496 123.459 119.950 0.021 0.000 2.404 203 F HA 0.307 4.808 4.527 -0.043 0.000 0.345 203 F C 0.836 176.633 175.800 -0.005 0.000 1.110 203 F CA -0.701 57.308 58.000 0.015 0.000 1.130 203 F CB 0.874 39.870 39.000 -0.005 0.000 1.129 203 F HN 0.526 nan 8.300 nan 0.000 0.500 204 c N 3.249 121.972 118.600 0.205 0.000 3.630 204 c HA -0.141 4.407 4.570 -0.037 0.000 0.297 204 c C -2.048 172.086 174.090 0.073 0.000 1.219 204 c CA -1.718 54.683 56.329 0.120 0.000 2.284 204 c CB -2.750 39.780 42.510 0.034 0.000 1.430 204 c HN 0.534 nan 8.230 nan 0.000 0.573 205 P HA 0.000 nan 4.420 nan 0.000 0.216 205 P CA 0.000 63.121 63.100 0.034 0.000 0.800 205 P CB 0.000 31.719 31.700 0.031 0.000 0.726