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 1u10_1_A DATA FIRST_RESID 20 DATA SEQUENCE ATPWQKITQP VPGSAQSIGS FSNGCIVGAD TLPIQSEHYQ VXRTDQRRYF DATA SEQUENCE GHPDLVXFIQ RLSSQVSNLG XGTVLIGDXG XPAGGRXXXG HASHQTGLDV DATA SEQUENCE DIFLQLPKTR WTSAQLLRPQ ALDLVSRDGK HVVSTLWKPE IFSLIKLAAQ DATA SEQUENCE DKDVTRIFVN PAIKQQLcLD AGTDRDWLRK VRPWFQHRAH XHVRLRcPAD DATA SEQUENCE SLEcEDQPLP PSGDGcGAEL QSWFEXXXXX XXXXXXXXXX XLPPSCQALL DATA SEQUENCE D 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 20 A HA 0.000 nan 4.320 nan 0.000 0.244 20 A C 0.000 177.592 177.584 0.013 0.000 1.274 20 A CA 0.000 52.049 52.037 0.020 0.000 0.836 20 A CB 0.000 19.012 19.000 0.021 0.000 0.831 21 T N -0.959 113.620 114.554 0.040 0.000 2.748 21 T HA 0.404 4.755 4.350 0.003 0.000 0.304 21 T C -1.352 173.324 174.700 -0.040 0.000 1.041 21 T CA -0.135 61.981 62.100 0.026 0.000 1.033 21 T CB 0.510 69.466 68.868 0.147 0.000 0.995 21 T HN -0.013 nan 8.240 nan 0.000 0.536 22 P HA 0.021 nan 4.420 nan 0.000 0.216 22 P C 1.079 178.269 177.300 -0.183 0.000 1.153 22 P CA 1.001 63.945 63.100 -0.260 0.000 0.848 22 P CB -0.145 31.281 31.700 -0.456 0.000 0.787 23 W N 0.454 121.738 121.300 -0.026 0.000 2.292 23 W HA -0.216 4.446 4.660 0.003 0.000 0.304 23 W C 2.202 178.697 176.519 -0.040 0.000 1.228 23 W CA 0.971 58.297 57.345 -0.033 0.000 1.241 23 W CB -1.326 28.124 29.460 -0.016 0.000 1.142 23 W HN 0.115 nan 8.180 nan 0.000 0.520 24 Q N -0.106 119.807 119.800 0.188 0.000 2.451 24 Q HA -0.021 4.320 4.340 0.003 0.000 0.206 24 Q C 1.753 177.778 176.000 0.042 0.000 0.947 24 Q CA 0.753 56.619 55.803 0.104 0.000 0.937 24 Q CB -0.072 28.722 28.738 0.095 0.000 1.025 24 Q HN 0.376 nan 8.270 nan 0.000 0.511 25 K N 0.475 120.881 120.400 0.011 0.000 2.262 25 K HA 0.163 4.485 4.320 0.003 0.000 0.200 25 K C 0.862 177.439 176.600 -0.038 0.000 1.058 25 K CA -0.216 56.061 56.287 -0.018 0.000 0.974 25 K CB 0.349 32.828 32.500 -0.035 0.000 0.910 25 K HN 0.102 nan 8.250 nan 0.000 0.484 26 I N 2.467 123.005 120.570 -0.054 0.000 3.115 26 I HA -0.252 3.920 4.170 0.003 0.000 0.315 26 I C 1.018 177.069 176.117 -0.109 0.000 1.211 26 I CA 1.089 62.342 61.300 -0.078 0.000 1.453 26 I CB 0.830 38.788 38.000 -0.071 0.000 1.307 26 I HN 0.378 nan 8.210 nan 0.000 0.568 27 T N 3.199 117.678 114.554 -0.125 0.000 2.958 27 T HA 0.257 4.608 4.350 0.003 0.000 0.256 27 T C 0.483 175.046 174.700 -0.227 0.000 0.983 27 T CA -0.332 61.676 62.100 -0.153 0.000 0.924 27 T CB 0.349 69.177 68.868 -0.067 0.000 1.136 27 T HN 0.585 nan 8.240 nan 0.000 0.506 28 Q N 1.938 121.623 119.800 -0.191 0.000 2.353 28 Q HA 0.513 4.854 4.340 0.003 0.000 0.268 28 Q C -2.961 172.924 176.000 -0.191 0.000 1.045 28 Q CA -2.197 53.502 55.803 -0.173 0.000 0.811 28 Q CB 2.373 31.066 28.738 -0.076 0.000 1.305 28 Q HN 0.197 nan 8.270 nan 0.000 0.447 29 P HA 0.062 nan 4.420 nan 0.000 0.271 29 P C -0.522 176.748 177.300 -0.051 0.000 1.218 29 P CA -0.319 62.708 63.100 -0.122 0.000 0.780 29 P CB 0.585 32.258 31.700 -0.044 0.000 0.901 30 V N 5.448 125.349 119.914 -0.022 0.000 2.446 30 V HA 0.110 4.232 4.120 0.003 0.000 0.276 30 V C -1.555 174.538 176.094 -0.002 0.000 1.030 30 V CA -1.100 61.197 62.300 -0.006 0.000 1.033 30 V CB -0.040 31.793 31.823 0.017 0.000 0.993 30 V HN 0.620 nan 8.190 nan 0.000 0.477 31 P HA 0.437 nan 4.420 nan 0.000 0.268 31 P C 0.161 177.461 177.300 0.000 0.000 1.205 31 P CA 0.597 63.697 63.100 -0.000 0.000 0.771 31 P CB 1.284 32.984 31.700 0.000 0.000 0.858 32 G N 1.102 109.902 108.800 -0.001 0.000 2.369 32 G HA2 0.082 4.044 3.960 0.003 0.000 0.295 32 G HA3 0.082 4.044 3.960 0.003 0.000 0.295 32 G C -1.123 173.772 174.900 -0.009 0.000 1.298 32 G CA -0.793 44.306 45.100 -0.002 0.000 0.940 32 G HN 0.440 nan 8.290 nan 0.000 0.536 33 S N 0.093 115.788 115.700 -0.008 0.000 2.549 33 S HA 0.517 4.989 4.470 0.003 0.000 0.286 33 S C 0.989 175.571 174.600 -0.031 0.000 1.314 33 S CA 0.355 58.546 58.200 -0.016 0.000 1.062 33 S CB 1.177 64.375 63.200 -0.003 0.000 0.865 33 S HN 1.873 nan 8.310 nan 0.000 0.498 34 A N 3.888 126.663 122.820 -0.074 0.000 2.548 34 A HA 0.258 4.580 4.320 0.003 0.000 0.247 34 A C 0.250 177.807 177.584 -0.045 0.000 1.067 34 A CA 0.092 52.042 52.037 -0.144 0.000 0.757 34 A CB 0.041 18.795 19.000 -0.410 0.000 0.996 34 A HN 0.667 nan 8.150 nan 0.000 0.504 35 Q N 1.962 121.764 119.800 0.004 0.000 2.309 35 Q HA 0.281 4.623 4.340 0.003 0.000 0.254 35 Q C -1.102 174.942 176.000 0.072 0.000 0.938 35 Q CA -0.208 55.632 55.803 0.062 0.000 0.789 35 Q CB 1.990 30.747 28.738 0.031 0.000 1.313 35 Q HN 0.679 nan 8.270 nan 0.000 0.438 36 S N 2.936 118.699 115.700 0.105 0.000 2.523 36 S HA 0.562 5.034 4.470 0.003 0.000 0.275 36 S C 0.170 174.744 174.600 -0.043 0.000 1.281 36 S CA -0.239 57.975 58.200 0.023 0.000 1.050 36 S CB 0.349 63.541 63.200 -0.015 0.000 0.937 36 S HN 0.375 nan 8.310 nan 0.000 0.492 37 I N 2.934 123.461 120.570 -0.072 0.000 2.447 37 I HA 0.626 4.797 4.170 0.003 0.000 0.287 37 I C 0.617 176.665 176.117 -0.116 0.000 1.023 37 I CA -0.138 61.117 61.300 -0.074 0.000 1.083 37 I CB 1.488 39.468 38.000 -0.032 0.000 1.245 37 I HN 0.870 nan 8.210 nan 0.000 0.434 38 G N 4.752 113.481 108.800 -0.120 0.000 2.482 38 G HA2 -0.121 3.841 3.960 0.003 0.000 0.214 38 G HA3 -0.121 3.841 3.960 0.003 0.000 0.214 38 G C -0.501 174.270 174.900 -0.214 0.000 1.271 38 G CA -0.207 44.814 45.100 -0.132 0.000 0.944 38 G HN 0.909 nan 8.290 nan 0.000 0.568 39 S N -1.048 114.524 115.700 -0.213 0.000 2.689 39 S HA 0.738 5.209 4.470 0.003 0.000 0.306 39 S C 0.946 175.365 174.600 -0.303 0.000 1.104 39 S CA 0.189 58.202 58.200 -0.313 0.000 0.973 39 S CB 1.598 64.728 63.200 -0.117 0.000 1.121 39 S HN 0.998 nan 8.310 nan 0.000 0.523 40 F N 1.075 120.996 119.950 -0.049 0.000 2.184 40 F HA -0.100 4.429 4.527 0.003 0.000 0.301 40 F C 2.350 178.118 175.800 -0.053 0.000 1.076 40 F CA 1.453 59.423 58.000 -0.049 0.000 1.295 40 F CB -0.608 38.368 39.000 -0.040 0.000 1.026 40 F HN 0.515 nan 8.300 nan 0.000 0.494 41 S N -1.288 114.465 115.700 0.089 0.000 2.568 41 S HA 0.126 4.598 4.470 0.003 0.000 0.232 41 S C 0.009 174.601 174.600 -0.014 0.000 0.975 41 S CA -0.124 58.095 58.200 0.032 0.000 0.949 41 S CB -0.279 62.934 63.200 0.021 0.000 0.829 41 S HN 0.364 nan 8.310 nan 0.000 0.479 42 N N 0.515 119.183 118.700 -0.053 0.000 3.357 42 N HA 0.414 5.155 4.740 0.003 0.000 0.206 42 N C -0.461 174.980 175.510 -0.114 0.000 1.458 42 N CA 0.271 53.277 53.050 -0.074 0.000 0.776 42 N CB 0.322 38.788 38.487 -0.034 0.000 1.626 42 N HN 0.223 nan 8.380 nan 0.000 0.644 43 G N 0.161 108.851 108.800 -0.183 0.000 2.348 43 G HA2 0.540 4.501 3.960 0.003 0.000 0.296 43 G HA3 0.540 4.501 3.960 0.003 0.000 0.296 43 G C -1.032 173.653 174.900 -0.357 0.000 1.258 43 G CA 0.033 45.008 45.100 -0.209 0.000 0.868 43 G HN 1.211 nan 8.290 nan 0.000 0.488 44 C N -1.648 117.475 119.300 -0.295 0.000 3.292 44 C HA 0.914 5.376 4.460 0.003 0.000 0.369 44 C C -1.033 173.866 174.990 -0.152 0.000 1.664 44 C CA -0.944 57.852 59.018 -0.370 0.000 1.204 44 C CB 1.049 28.521 27.740 -0.447 0.000 1.978 44 C HN 1.493 nan 8.230 nan 0.000 0.435 45 I N 0.748 121.272 120.570 -0.076 0.000 2.644 45 I HA 0.680 4.852 4.170 0.003 0.000 0.291 45 I C -1.508 174.628 176.117 0.032 0.000 1.180 45 I CA -0.518 60.780 61.300 -0.005 0.000 1.040 45 I CB 1.996 40.006 38.000 0.017 0.000 1.255 45 I HN 0.712 nan 8.210 nan 0.000 0.422 46 V N 6.571 126.503 119.914 0.030 0.000 2.483 46 V HA 0.641 4.763 4.120 0.003 0.000 0.295 46 V C 0.879 176.974 176.094 0.001 0.000 1.035 46 V CA 0.615 62.932 62.300 0.027 0.000 0.896 46 V CB 1.196 33.036 31.823 0.028 0.000 0.986 46 V HN 1.095 nan 8.190 nan 0.000 0.447 47 G N 3.932 112.731 108.800 -0.002 0.000 2.182 47 G HA2 -0.056 3.905 3.960 0.003 0.000 0.248 47 G HA3 -0.056 3.905 3.960 0.003 0.000 0.248 47 G C 0.358 175.239 174.900 -0.031 0.000 1.042 47 G CA 0.084 45.172 45.100 -0.020 0.000 0.775 47 G HN 1.490 nan 8.290 nan 0.000 0.501 48 A N -0.482 122.340 122.820 0.004 0.000 2.483 48 A HA 0.507 4.829 4.320 0.003 0.000 0.238 48 A C 0.510 178.139 177.584 0.074 0.000 1.070 48 A CA 0.900 52.961 52.037 0.040 0.000 0.770 48 A CB 0.440 19.497 19.000 0.095 0.000 1.008 48 A HN 0.600 nan 8.150 nan 0.000 0.497 49 D N -0.237 120.209 120.400 0.078 0.000 2.268 49 D HA 0.559 5.201 4.640 0.003 0.000 0.249 49 D C -0.426 175.952 176.300 0.131 0.000 1.008 49 D CA 0.067 54.119 54.000 0.086 0.000 0.939 49 D CB 1.185 42.007 40.800 0.037 0.000 1.170 49 D HN 0.386 nan 8.370 nan 0.000 0.468 50 T N 2.324 116.943 114.554 0.108 0.000 2.795 50 T HA 0.331 4.683 4.350 0.003 0.000 0.282 50 T C -0.178 174.533 174.700 0.017 0.000 0.980 50 T CA -0.627 61.479 62.100 0.010 0.000 1.012 50 T CB 0.847 69.775 68.868 0.099 0.000 0.936 50 T HN 0.273 nan 8.240 nan 0.000 0.457 51 L N 6.046 127.263 121.223 -0.011 0.000 2.410 51 L HA 0.365 4.706 4.340 0.003 0.000 0.273 51 L C -2.384 174.528 176.870 0.070 0.000 1.144 51 L CA -1.674 53.179 54.840 0.023 0.000 0.863 51 L CB 0.039 42.075 42.059 -0.038 0.000 1.140 51 L HN 0.353 nan 8.230 nan 0.000 0.463 52 P HA 0.064 nan 4.420 nan 0.000 0.267 52 P C 0.753 178.097 177.300 0.073 0.000 1.205 52 P CA -0.277 62.870 63.100 0.079 0.000 0.765 52 P CB 0.535 32.279 31.700 0.073 0.000 0.828 53 I N 0.685 121.232 120.570 -0.039 0.000 2.142 53 I HA -0.153 4.018 4.170 0.003 0.000 0.240 53 I C 1.065 177.123 176.117 -0.099 0.000 1.078 53 I CA 1.720 62.960 61.300 -0.099 0.000 1.343 53 I CB -1.069 36.838 38.000 -0.156 0.000 1.046 53 I HN 0.414 nan 8.210 nan 0.000 0.405 54 Q N 1.595 121.324 119.800 -0.120 0.000 2.288 54 Q HA 0.366 4.707 4.340 0.003 0.000 0.258 54 Q C -0.097 175.728 176.000 -0.291 0.000 0.957 54 Q CA 0.105 55.802 55.803 -0.177 0.000 0.919 54 Q CB 1.858 30.521 28.738 -0.126 0.000 1.185 54 Q HN 0.225 nan 8.270 nan 0.000 0.408 55 S N 1.347 116.778 115.700 -0.449 0.000 2.550 55 S HA 0.266 4.737 4.470 0.003 0.000 0.270 55 S C -0.088 174.180 174.600 -0.554 0.000 1.145 55 S CA -0.488 57.316 58.200 -0.660 0.000 0.852 55 S CB 1.200 63.506 63.200 -1.491 0.000 1.119 55 S HN 0.451 nan 8.310 nan 0.000 0.465 56 E N 1.315 121.166 120.200 -0.583 0.000 2.478 56 E HA 0.117 4.469 4.350 0.003 0.000 0.194 56 E C 0.448 176.831 176.600 -0.360 0.000 1.045 56 E CA 0.670 56.798 56.400 -0.453 0.000 0.868 56 E CB -0.020 29.436 29.700 -0.406 0.000 0.885 56 E HN 0.769 nan 8.360 nan 0.000 0.505 57 H N -1.987 116.940 119.070 -0.238 0.000 3.058 57 H HA 0.105 4.662 4.556 0.002 0.000 0.258 57 H C -0.151 175.130 175.328 -0.077 0.000 1.015 57 H CA -0.194 55.777 56.048 -0.128 0.000 1.210 57 H CB 0.680 30.410 29.762 -0.054 0.000 1.481 57 H HN 0.037 nan 8.280 nan 0.000 0.492 58 Y N -0.765 119.516 120.300 -0.032 0.000 2.615 58 Y HA 0.614 5.165 4.550 0.002 0.000 0.341 58 Y C -1.558 174.280 175.900 -0.104 0.000 1.089 58 Y CA -1.532 56.522 58.100 -0.077 0.000 1.049 58 Y CB 1.356 39.770 38.460 -0.075 0.000 1.296 58 Y HN -0.168 nan 8.280 nan 0.000 0.470 59 Q N 1.037 120.916 119.800 0.132 0.000 2.484 59 Q HA 0.803 5.144 4.340 0.003 0.000 0.285 59 Q C -1.297 174.761 176.000 0.097 0.000 1.097 59 Q CA -1.351 54.479 55.803 0.044 0.000 0.802 59 Q CB 3.406 32.110 28.738 -0.056 0.000 1.444 59 Q HN 0.650 nan 8.270 nan 0.000 0.429 63 T N -2.153 112.415 114.554 0.023 0.000 2.929 63 T HA -0.178 4.174 4.350 0.003 0.000 0.271 63 T C 1.503 176.307 174.700 0.173 0.000 1.085 63 T CA 1.646 63.767 62.100 0.034 0.000 1.125 63 T CB -0.163 68.614 68.868 -0.153 0.000 0.874 63 T HN 0.418 nan 8.240 nan 0.000 0.494 64 D N 1.651 122.117 120.400 0.111 0.000 2.310 64 D HA -0.189 4.453 4.640 0.003 0.000 0.212 64 D C 1.735 178.116 176.300 0.135 0.000 0.965 64 D CA 0.711 54.780 54.000 0.115 0.000 0.879 64 D CB -0.344 40.497 40.800 0.069 0.000 0.921 64 D HN 0.526 nan 8.370 nan 0.000 0.510 65 Q N -0.028 119.860 119.800 0.147 0.000 2.451 65 Q HA 0.113 4.455 4.340 0.003 0.000 0.206 65 Q C 0.090 176.197 176.000 0.179 0.000 0.947 65 Q CA -0.198 55.683 55.803 0.130 0.000 0.937 65 Q CB 0.153 28.949 28.738 0.095 0.000 1.025 65 Q HN 0.207 nan 8.270 nan 0.000 0.511 66 R N 0.774 121.453 120.500 0.297 0.000 3.264 66 R HA -0.189 4.152 4.340 0.003 0.000 0.251 66 R C -0.391 176.086 176.300 0.295 0.000 0.971 66 R CA 0.426 56.728 56.100 0.336 0.000 0.658 66 R CB -1.348 29.078 30.300 0.211 0.000 1.095 66 R HN 0.281 nan 8.270 nan 0.000 0.443 67 R N 0.805 121.474 120.500 0.281 0.000 2.700 67 R HA 0.084 4.425 4.340 0.003 0.000 0.399 67 R C -0.321 176.084 176.300 0.174 0.000 1.115 67 R CA -0.088 56.148 56.100 0.227 0.000 1.058 67 R CB 0.412 30.794 30.300 0.137 0.000 1.389 67 R HN 0.407 nan 8.270 nan 0.000 0.582 68 Y N -1.564 118.673 120.300 -0.104 0.000 2.781 68 Y HA 0.494 5.046 4.550 0.003 0.000 0.326 68 Y C -0.649 174.856 175.900 -0.659 0.000 1.019 68 Y CA -1.239 56.655 58.100 -0.343 0.000 1.372 68 Y CB -0.190 38.051 38.460 -0.366 0.000 1.260 68 Y HN -0.214 nan 8.280 nan 0.000 0.546 69 F N 0.465 120.388 119.950 -0.046 0.000 2.579 69 F HA 0.933 5.462 4.527 0.003 0.000 0.324 69 F C 0.628 176.444 175.800 0.025 0.000 1.058 69 F CA -0.937 57.037 58.000 -0.044 0.000 0.944 69 F CB 2.318 41.247 39.000 -0.119 0.000 1.245 69 F HN 0.278 nan 8.300 nan 0.000 0.477 70 G N -0.408 108.511 108.800 0.199 0.000 2.322 70 G HA2 0.167 4.129 3.960 0.003 0.000 0.295 70 G HA3 0.167 4.129 3.960 0.003 0.000 0.295 70 G C -2.090 172.898 174.900 0.147 0.000 1.369 70 G CA -0.967 44.231 45.100 0.163 0.000 0.821 70 G HN 0.763 nan 8.290 nan 0.000 0.536 71 H N 0.779 119.889 119.070 0.065 0.000 2.871 71 H HA 0.173 4.731 4.556 0.003 0.000 0.355 71 H C -1.358 174.003 175.328 0.055 0.000 1.092 71 H CA -0.534 55.544 56.048 0.051 0.000 1.420 71 H CB 1.769 31.551 29.762 0.034 0.000 1.400 71 H HN 0.056 nan 8.280 nan 0.000 0.604 72 P HA -0.169 nan 4.420 nan 0.000 0.217 72 P C 0.915 178.360 177.300 0.241 0.000 1.151 72 P CA 1.527 64.677 63.100 0.083 0.000 0.849 72 P CB 0.332 32.015 31.700 -0.028 0.000 0.787 73 D N -1.302 119.392 120.400 0.490 0.000 2.144 73 D HA -0.134 4.507 4.640 0.003 0.000 0.199 73 D C 1.816 178.228 176.300 0.186 0.000 0.984 73 D CA 0.855 55.001 54.000 0.242 0.000 0.834 73 D CB -0.781 40.053 40.800 0.057 0.000 0.955 73 D HN 0.078 nan 8.370 nan 0.000 0.465 74 L N 0.439 121.779 121.223 0.194 0.000 2.027 74 L HA -0.027 4.315 4.340 0.003 0.000 0.206 74 L C 0.991 177.971 176.870 0.182 0.000 1.074 74 L CA 0.891 55.839 54.840 0.179 0.000 0.745 74 L CB -0.203 41.941 42.059 0.143 0.000 0.898 74 L HN -0.209 nan 8.230 nan 0.000 0.433 78 I N 1.798 122.172 120.570 -0.327 0.000 2.361 78 I HA -0.265 3.907 4.170 0.003 0.000 0.251 78 I C 1.896 177.814 176.117 -0.333 0.000 1.133 78 I CA 1.976 62.993 61.300 -0.472 0.000 1.413 78 I CB -0.398 37.399 38.000 -0.338 0.000 1.073 78 I HN 0.441 nan 8.210 nan 0.000 0.424 79 Q N 0.045 119.755 119.800 -0.150 0.000 2.096 79 Q HA -0.158 4.183 4.340 0.003 0.000 0.197 79 Q C 2.317 178.307 176.000 -0.016 0.000 0.964 79 Q CA 0.931 56.750 55.803 0.026 0.000 0.838 79 Q CB -0.138 28.650 28.738 0.083 0.000 0.906 79 Q HN 0.393 nan 8.270 nan 0.000 0.444 80 R N 0.622 121.065 120.500 -0.094 0.000 2.073 80 R HA -0.163 4.179 4.340 0.003 0.000 0.234 80 R C 2.164 178.360 176.300 -0.173 0.000 1.134 80 R CA 1.050 57.093 56.100 -0.096 0.000 0.952 80 R CB -0.210 30.057 30.300 -0.055 0.000 0.850 80 R HN 0.219 nan 8.270 nan 0.000 0.433 81 L N 0.503 121.523 121.223 -0.339 0.000 2.005 81 L HA -0.065 4.276 4.340 0.003 0.000 0.207 81 L C 2.099 178.832 176.870 -0.229 0.000 1.072 81 L CA 1.947 56.572 54.840 -0.359 0.000 0.744 81 L CB -0.538 41.112 42.059 -0.680 0.000 0.895 81 L HN 0.103 nan 8.230 nan 0.000 0.433 82 S N -1.005 114.593 115.700 -0.170 0.000 2.383 82 S HA -0.230 4.241 4.470 0.003 0.000 0.229 82 S C 2.134 176.670 174.600 -0.106 0.000 1.030 82 S CA 1.454 59.638 58.200 -0.026 0.000 1.002 82 S CB -0.537 62.796 63.200 0.222 0.000 0.829 82 S HN 0.659 nan 8.310 nan 0.000 0.467 83 S N 1.067 116.672 115.700 -0.159 0.000 2.355 83 S HA -0.157 4.315 4.470 0.003 0.000 0.222 83 S C 1.973 176.358 174.600 -0.359 0.000 1.031 83 S CA 1.243 59.172 58.200 -0.450 0.000 0.993 83 S CB -0.317 62.767 63.200 -0.192 0.000 0.859 83 S HN 0.553 nan 8.310 nan 0.000 0.453 84 Q N 0.114 119.785 119.800 -0.216 0.000 2.030 84 Q HA -0.088 4.253 4.340 0.003 0.000 0.204 84 Q C 2.336 178.235 176.000 -0.168 0.000 0.986 84 Q CA 1.867 57.568 55.803 -0.170 0.000 0.843 84 Q CB -0.445 28.209 28.738 -0.140 0.000 0.904 84 Q HN 0.453 nan 8.270 nan 0.000 0.420 85 V N 0.529 120.345 119.914 -0.164 0.000 2.332 85 V HA -0.288 3.834 4.120 0.003 0.000 0.248 85 V C 2.389 178.402 176.094 -0.134 0.000 1.055 85 V CA 1.981 64.200 62.300 -0.136 0.000 1.038 85 V CB -0.684 31.068 31.823 -0.118 0.000 0.651 85 V HN 0.383 nan 8.190 nan 0.000 0.450 86 S N 0.538 116.130 115.700 -0.181 0.000 2.368 86 S HA -0.206 4.266 4.470 0.003 0.000 0.225 86 S C 1.775 176.283 174.600 -0.153 0.000 1.030 86 S CA 1.748 59.846 58.200 -0.170 0.000 0.999 86 S CB -0.495 62.526 63.200 -0.298 0.000 0.844 86 S HN 0.659 nan 8.310 nan 0.000 0.459 87 N N 1.037 119.622 118.700 -0.191 0.000 2.573 87 N HA 0.081 4.823 4.740 0.003 0.000 0.187 87 N C 0.849 176.304 175.510 -0.092 0.000 1.107 87 N CA 0.492 53.463 53.050 -0.132 0.000 0.918 87 N CB -0.225 38.180 38.487 -0.137 0.000 0.966 87 N HN 0.456 nan 8.380 nan 0.000 0.448 88 L N -0.727 120.442 121.223 -0.091 0.000 2.728 88 L HA 0.280 4.621 4.340 0.003 0.000 0.238 88 L C 1.011 177.847 176.870 -0.058 0.000 1.143 88 L CA -0.318 54.481 54.840 -0.069 0.000 0.937 88 L CB -0.213 41.801 42.059 -0.074 0.000 1.225 88 L HN 0.030 nan 8.230 nan 0.000 0.507 92 T N 0.677 115.188 114.554 -0.071 0.000 2.795 92 T HA 0.538 4.890 4.350 0.003 0.000 0.282 92 T C 0.314 174.954 174.700 -0.099 0.000 0.980 92 T CA -0.262 61.793 62.100 -0.075 0.000 1.012 92 T CB 1.588 70.393 68.868 -0.104 0.000 0.936 92 T HN 0.519 nan 8.240 nan 0.000 0.457 93 V N 4.847 124.736 119.914 -0.042 0.000 2.614 93 V HA 0.286 4.408 4.120 0.003 0.000 0.291 93 V C 0.123 176.184 176.094 -0.055 0.000 1.049 93 V CA -0.467 61.808 62.300 -0.041 0.000 1.038 93 V CB 0.579 32.397 31.823 -0.009 0.000 0.980 93 V HN 0.685 nan 8.190 nan 0.000 0.481 94 L N 5.712 126.876 121.223 -0.099 0.000 2.298 94 L HA 0.501 4.843 4.340 0.003 0.000 0.284 94 L C -0.604 176.230 176.870 -0.061 0.000 1.013 94 L CA -0.547 54.199 54.840 -0.158 0.000 0.824 94 L CB 1.510 43.359 42.059 -0.351 0.000 1.221 94 L HN 0.409 nan 8.230 nan 0.000 0.418 95 I N 2.797 123.335 120.570 -0.054 0.000 2.325 95 I HA 0.335 4.506 4.170 0.003 0.000 0.291 95 I C 0.944 177.063 176.117 0.003 0.000 1.019 95 I CA 0.135 61.414 61.300 -0.035 0.000 1.302 95 I CB 0.909 38.839 38.000 -0.117 0.000 1.401 95 I HN 0.635 nan 8.210 nan 0.000 0.485 96 G N 5.485 114.333 108.800 0.080 0.000 3.022 96 G HA2 0.215 4.177 3.960 0.003 0.000 0.157 96 G HA3 0.215 4.177 3.960 0.003 0.000 0.157 96 G C -0.107 174.833 174.900 0.066 0.000 1.468 96 G CA -0.220 44.939 45.100 0.098 0.000 1.058 96 G HN 0.464 nan 8.290 nan 0.000 0.581 102 A N 0.240 123.051 122.820 -0.015 0.000 2.538 102 A HA 0.667 4.988 4.320 0.003 0.000 0.269 102 A C 0.998 178.596 177.584 0.023 0.000 1.231 102 A CA 1.202 53.299 52.037 0.100 0.000 0.948 102 A CB -0.089 19.087 19.000 0.294 0.000 1.110 102 A HN 0.598 nan 8.150 nan 0.000 0.529 103 G N -0.897 107.880 108.800 -0.039 0.000 2.527 103 G HA2 0.440 4.401 3.960 0.003 0.000 0.227 103 G HA3 0.440 4.401 3.960 0.003 0.000 0.227 103 G C 0.955 175.618 174.900 -0.395 0.000 1.291 103 G CA 0.147 45.148 45.100 -0.165 0.000 0.904 103 G HN 2.558 nan 8.290 nan 0.000 0.577 104 G N -1.352 107.086 108.800 -0.603 0.000 2.707 104 G HA2 0.332 4.293 3.960 0.003 0.000 0.686 104 G HA3 0.332 4.293 3.960 0.003 0.000 0.686 104 G C 0.129 174.820 174.900 -0.348 0.000 1.315 104 G CA 0.780 45.355 45.100 -0.875 0.000 0.832 104 G HN 1.941 nan 8.290 nan 0.000 0.573 110 H N -0.010 119.038 119.070 -0.036 0.000 2.801 110 H HA 0.380 4.937 4.556 0.003 0.000 0.377 110 H C 1.550 176.918 175.328 0.067 0.000 1.304 110 H CA 0.107 56.183 56.048 0.046 0.000 1.451 110 H CB 1.327 31.168 29.762 0.132 0.000 1.474 110 H HN 0.581 nan 8.280 nan 0.000 0.620 111 A N 1.218 124.149 122.820 0.186 0.000 2.044 111 A HA -0.020 4.301 4.320 0.003 0.000 0.213 111 A C 1.587 179.234 177.584 0.105 0.000 1.169 111 A CA 0.659 52.758 52.037 0.104 0.000 0.724 111 A CB -0.224 18.804 19.000 0.048 0.000 0.840 111 A HN 0.629 nan 8.150 nan 0.000 0.463 112 S N -1.540 114.240 115.700 0.134 0.000 2.354 112 S HA 0.217 4.689 4.470 0.003 0.000 0.209 112 S C 0.709 175.484 174.600 0.290 0.000 1.248 112 S CA 0.436 58.723 58.200 0.146 0.000 1.211 112 S CB -0.463 62.776 63.200 0.064 0.000 0.896 112 S HN 0.542 nan 8.310 nan 0.000 0.447 113 H N 0.157 119.351 119.070 0.206 0.000 3.211 113 H HA -0.141 4.416 4.556 0.003 0.000 0.240 113 H C 0.947 176.317 175.328 0.069 0.000 1.148 113 H CA 1.120 57.269 56.048 0.168 0.000 1.160 113 H CB -1.666 28.190 29.762 0.157 0.000 1.232 113 H HN 0.633 nan 8.280 nan 0.000 0.321 114 Q N 0.038 119.892 119.800 0.090 0.000 2.389 114 Q HA 0.001 4.343 4.340 0.003 0.000 0.204 114 Q C 1.656 177.590 176.000 -0.109 0.000 0.944 114 Q CA 1.523 57.292 55.803 -0.058 0.000 0.908 114 Q CB 0.454 29.119 28.738 -0.122 0.000 1.002 114 Q HN 0.551 nan 8.270 nan 0.000 0.493 115 T N -4.108 110.410 114.554 -0.060 0.000 3.228 115 T HA 0.366 4.717 4.350 0.003 0.000 0.278 115 T C 0.956 175.660 174.700 0.006 0.000 1.014 115 T CA 0.089 62.137 62.100 -0.088 0.000 0.904 115 T CB 0.699 69.436 68.868 -0.218 0.000 1.110 115 T HN 0.268 nan 8.240 nan 0.000 0.541 116 G N 1.582 110.418 108.800 0.059 0.000 2.341 116 G HA2 -0.228 3.733 3.960 0.003 0.000 0.292 116 G HA3 -0.228 3.733 3.960 0.003 0.000 0.292 116 G C 0.389 175.361 174.900 0.120 0.000 1.021 116 G CA 0.694 45.861 45.100 0.112 0.000 0.905 116 G HN 0.638 nan 8.290 nan 0.000 0.508 117 L N -1.075 120.212 121.223 0.106 0.000 3.086 117 L HA 0.322 4.664 4.340 0.003 0.000 0.274 117 L C -0.001 176.894 176.870 0.043 0.000 1.184 117 L CA -0.255 54.650 54.840 0.109 0.000 1.002 117 L CB 0.419 42.607 42.059 0.215 0.000 1.383 117 L HN 0.091 nan 8.230 nan 0.000 0.582 118 D N 0.558 120.939 120.400 -0.032 0.000 2.350 118 D HA 0.513 5.155 4.640 0.003 0.000 0.245 118 D C -1.024 175.138 176.300 -0.230 0.000 1.036 118 D CA -0.101 53.728 54.000 -0.284 0.000 0.848 118 D CB 3.674 44.157 40.800 -0.529 0.000 1.307 118 D HN -0.279 nan 8.370 nan 0.000 0.469 119 V N 1.310 121.079 119.914 -0.242 0.000 2.777 119 V HA 0.248 4.370 4.120 0.003 0.000 0.306 119 V C -1.742 174.395 176.094 0.071 0.000 1.112 119 V CA -0.720 61.601 62.300 0.036 0.000 0.917 119 V CB 2.317 34.193 31.823 0.088 0.000 1.018 119 V HN 0.360 nan 8.190 nan 0.000 0.426 120 D N 6.468 127.009 120.400 0.235 0.000 2.249 120 D HA 0.518 5.160 4.640 0.003 0.000 0.246 120 D C -0.295 176.173 176.300 0.281 0.000 1.114 120 D CA 0.336 54.504 54.000 0.280 0.000 0.854 120 D CB 1.801 42.739 40.800 0.230 0.000 1.132 120 D HN 0.531 nan 8.370 nan 0.000 0.461 121 I N 2.179 122.921 120.570 0.286 0.000 2.406 121 I HA 0.238 4.410 4.170 0.003 0.000 0.290 121 I C 0.175 176.440 176.117 0.247 0.000 0.999 121 I CA -0.988 60.445 61.300 0.221 0.000 1.124 121 I CB 1.579 39.655 38.000 0.127 0.000 1.289 121 I HN 0.171 nan 8.210 nan 0.000 0.441 122 F N 6.098 126.028 119.950 -0.033 0.000 2.578 122 F HA 0.088 4.616 4.527 0.002 0.000 0.381 122 F C 0.682 176.406 175.800 -0.127 0.000 1.069 122 F CA -0.317 57.571 58.000 -0.187 0.000 1.231 122 F CB 0.595 39.472 39.000 -0.205 0.000 1.086 122 F HN 0.339 nan 8.300 nan 0.000 0.564 123 L N 6.468 127.499 121.223 -0.321 0.000 2.533 123 L HA 0.185 4.526 4.340 0.003 0.000 0.239 123 L C -0.319 176.398 176.870 -0.255 0.000 1.376 123 L CA 0.385 55.099 54.840 -0.211 0.000 1.240 123 L CB -0.640 41.337 42.059 -0.136 0.000 1.487 123 L HN 0.639 nan 8.230 nan 0.000 0.419 124 Q N 1.410 121.109 119.800 -0.169 0.000 2.327 124 Q HA 0.415 4.757 4.340 0.003 0.000 0.265 124 Q C -1.298 174.659 176.000 -0.071 0.000 0.993 124 Q CA -0.521 55.222 55.803 -0.100 0.000 0.885 124 Q CB 2.461 31.183 28.738 -0.027 0.000 1.379 124 Q HN 0.369 nan 8.270 nan 0.000 0.408 125 L N 4.776 125.951 121.223 -0.080 0.000 2.502 125 L HA 0.426 4.768 4.340 0.003 0.000 0.247 125 L C -2.269 174.556 176.870 -0.074 0.000 1.180 125 L CA -1.658 53.125 54.840 -0.095 0.000 0.956 125 L CB 0.963 42.967 42.059 -0.091 0.000 1.282 125 L HN 0.349 nan 8.230 nan 0.000 0.470 126 P HA -0.040 nan 4.420 nan 0.000 0.266 126 P C 0.364 177.653 177.300 -0.018 0.000 1.186 126 P CA 0.239 63.328 63.100 -0.017 0.000 0.767 126 P CB 0.783 32.442 31.700 -0.068 0.000 0.820 127 K N 0.159 120.573 120.400 0.024 0.000 2.361 127 K HA 0.103 4.425 4.320 0.003 0.000 0.194 127 K C 0.055 176.672 176.600 0.028 0.000 1.032 127 K CA 0.715 57.010 56.287 0.012 0.000 1.048 127 K CB 0.400 32.908 32.500 0.013 0.000 0.842 127 K HN 0.412 nan 8.250 nan 0.000 0.526 128 T N 1.887 116.480 114.554 0.065 0.000 2.864 128 T HA 0.257 4.608 4.350 0.003 0.000 0.310 128 T C -0.331 174.446 174.700 0.129 0.000 1.040 128 T CA -0.560 61.587 62.100 0.079 0.000 0.977 128 T CB 1.405 70.321 68.868 0.080 0.000 0.976 128 T HN 0.045 nan 8.240 nan 0.000 0.459 129 R N 1.987 122.534 120.500 0.078 0.000 2.457 129 R HA -0.095 4.247 4.340 0.003 0.000 0.274 129 R C -0.101 176.338 176.300 0.232 0.000 0.935 129 R CA 0.402 56.555 56.100 0.088 0.000 1.115 129 R CB 0.277 30.597 30.300 0.033 0.000 0.860 129 R HN 0.495 nan 8.270 nan 0.000 0.426 130 W N 1.352 122.639 121.300 -0.021 0.000 2.086 130 W HA 0.093 4.754 4.660 0.002 0.000 0.355 130 W C 0.875 177.375 176.519 -0.031 0.000 1.313 130 W CA -0.517 56.814 57.345 -0.023 0.000 1.358 130 W CB 0.280 29.722 29.460 -0.029 0.000 1.166 130 W HN 0.557 nan 8.180 nan 0.000 0.630 131 T N -2.325 112.311 114.554 0.135 0.000 2.897 131 T HA 0.280 4.632 4.350 0.003 0.000 0.278 131 T C 1.029 175.756 174.700 0.046 0.000 0.981 131 T CA -0.438 61.690 62.100 0.047 0.000 0.973 131 T CB 1.257 70.114 68.868 -0.019 0.000 1.092 131 T HN 0.242 nan 8.240 nan 0.000 0.543 132 S N 0.496 116.206 115.700 0.016 0.000 2.359 132 S HA -0.088 4.384 4.470 0.003 0.000 0.224 132 S C 2.467 177.065 174.600 -0.003 0.000 1.035 132 S CA 1.281 59.487 58.200 0.010 0.000 1.018 132 S CB -1.051 62.146 63.200 -0.004 0.000 0.876 132 S HN 0.883 nan 8.310 nan 0.000 0.448 133 A N 1.007 123.810 122.820 -0.029 0.000 1.933 133 A HA -0.176 4.145 4.320 0.003 0.000 0.218 133 A C 2.088 179.621 177.584 -0.086 0.000 1.175 133 A CA 1.460 53.467 52.037 -0.049 0.000 0.628 133 A CB -0.580 18.384 19.000 -0.059 0.000 0.814 133 A HN 0.548 nan 8.150 nan 0.000 0.444 134 Q N -0.560 119.157 119.800 -0.139 0.000 2.079 134 Q HA -0.049 4.292 4.340 0.003 0.000 0.200 134 Q C 2.029 177.963 176.000 -0.109 0.000 0.974 134 Q CA 1.358 56.977 55.803 -0.306 0.000 0.840 134 Q CB -0.280 28.074 28.738 -0.640 0.000 0.898 134 Q HN 0.688 nan 8.270 nan 0.000 0.430 135 L N -0.100 121.188 121.223 0.108 0.000 2.141 135 L HA -0.181 4.161 4.340 0.003 0.000 0.209 135 L C 2.038 178.948 176.870 0.067 0.000 1.094 135 L CA 0.391 55.346 54.840 0.192 0.000 0.763 135 L CB -0.194 41.952 42.059 0.146 0.000 0.908 135 L HN 0.231 nan 8.230 nan 0.000 0.437 136 L N -0.596 120.640 121.223 0.022 0.000 2.209 136 L HA 0.003 4.345 4.340 0.003 0.000 0.207 136 L C 1.211 178.082 176.870 0.002 0.000 1.094 136 L CA 1.462 56.308 54.840 0.009 0.000 0.790 136 L CB -0.179 41.880 42.059 0.001 0.000 0.932 136 L HN 0.091 nan 8.230 nan 0.000 0.447 137 R N -0.531 119.956 120.500 -0.020 0.000 2.748 137 R HA 0.276 4.618 4.340 0.003 0.000 0.283 137 R C -2.286 173.989 176.300 -0.043 0.000 1.507 137 R CA -1.618 54.468 56.100 -0.023 0.000 1.666 137 R CB 0.474 30.753 30.300 -0.035 0.000 1.237 137 R HN 0.044 nan 8.270 nan 0.000 0.633 138 P HA -0.107 nan 4.420 nan 0.000 0.267 138 P C -0.606 176.735 177.300 0.068 0.000 1.201 138 P CA -0.110 62.996 63.100 0.011 0.000 0.775 138 P CB 0.675 32.355 31.700 -0.032 0.000 0.854 139 Q N 2.202 122.080 119.800 0.129 0.000 2.509 139 Q HA 0.494 4.836 4.340 0.003 0.000 0.236 139 Q C -0.770 175.478 176.000 0.412 0.000 1.073 139 Q CA -0.743 55.170 55.803 0.184 0.000 0.867 139 Q CB -0.244 28.538 28.738 0.073 0.000 1.181 139 Q HN 0.519 nan 8.270 nan 0.000 0.526 140 A N 3.779 126.848 122.820 0.415 0.000 2.580 140 A HA 0.130 4.452 4.320 0.003 0.000 0.244 140 A C -0.375 177.323 177.584 0.190 0.000 1.045 140 A CA -0.063 52.227 52.037 0.423 0.000 0.761 140 A CB -0.102 19.086 19.000 0.313 0.000 0.962 140 A HN 0.741 nan 8.150 nan 0.000 0.512 141 L N 3.408 124.625 121.223 -0.009 0.000 2.407 141 L HA 0.269 4.611 4.340 0.003 0.000 0.261 141 L C 0.058 176.902 176.870 -0.043 0.000 1.108 141 L CA -0.397 54.425 54.840 -0.031 0.000 0.995 141 L CB 0.370 42.382 42.059 -0.077 0.000 1.349 141 L HN 0.735 nan 8.230 nan 0.000 0.423 142 D N 2.644 123.061 120.400 0.029 0.000 2.455 142 D HA -0.087 4.555 4.640 0.003 0.000 0.265 142 D C 0.976 177.310 176.300 0.057 0.000 1.284 142 D CA 0.700 54.730 54.000 0.051 0.000 0.944 142 D CB 0.629 41.470 40.800 0.069 0.000 1.121 142 D HN 0.558 nan 8.370 nan 0.000 0.525 143 L N 3.185 124.451 121.223 0.072 0.000 2.477 143 L HA 0.125 4.467 4.340 0.003 0.000 0.220 143 L C 0.370 177.306 176.870 0.111 0.000 1.106 143 L CA -0.081 54.831 54.840 0.121 0.000 0.851 143 L CB 0.222 42.394 42.059 0.187 0.000 0.994 143 L HN 0.275 nan 8.230 nan 0.000 0.462 144 V N 0.579 120.541 119.914 0.080 0.000 2.509 144 V HA 0.130 4.252 4.120 0.003 0.000 0.284 144 V C 0.721 176.805 176.094 -0.015 0.000 1.047 144 V CA -0.718 61.602 62.300 0.033 0.000 0.952 144 V CB 1.429 33.284 31.823 0.053 0.000 0.988 144 V HN 0.349 nan 8.190 nan 0.000 0.469 145 S N 5.480 121.112 115.700 -0.113 0.000 2.569 145 S HA 0.117 4.589 4.470 0.003 0.000 0.274 145 S C 1.181 175.703 174.600 -0.130 0.000 1.353 145 S CA -0.196 57.905 58.200 -0.164 0.000 1.023 145 S CB 0.383 63.290 63.200 -0.487 0.000 0.876 145 S HN 0.667 nan 8.310 nan 0.000 0.540 146 R N 1.323 121.783 120.500 -0.067 0.000 2.103 146 R HA -0.147 4.195 4.340 0.003 0.000 0.242 146 R C 1.608 177.879 176.300 -0.048 0.000 1.142 146 R CA 1.892 57.974 56.100 -0.029 0.000 0.960 146 R CB -0.767 29.533 30.300 -0.000 0.000 0.858 146 R HN 0.930 nan 8.270 nan 0.000 0.439 147 D N -0.988 119.352 120.400 -0.100 0.000 2.347 147 D HA 0.005 4.646 4.640 0.003 0.000 0.215 147 D C 1.202 177.445 176.300 -0.094 0.000 0.976 147 D CA 0.953 54.907 54.000 -0.077 0.000 0.884 147 D CB 0.072 40.839 40.800 -0.055 0.000 0.915 147 D HN 0.331 nan 8.370 nan 0.000 0.526 148 G N 0.459 109.162 108.800 -0.161 0.000 2.179 148 G HA2 -0.322 3.639 3.960 0.003 0.000 0.260 148 G HA3 -0.322 3.639 3.960 0.003 0.000 0.260 148 G C 0.930 175.759 174.900 -0.118 0.000 0.977 148 G CA 0.443 45.498 45.100 -0.075 0.000 0.641 148 G HN 0.461 nan 8.290 nan 0.000 0.533 149 K N 0.138 120.296 120.400 -0.403 0.000 2.358 149 K HA 0.264 4.585 4.320 0.003 0.000 0.197 149 K C 0.600 176.917 176.600 -0.473 0.000 1.025 149 K CA 0.969 56.859 56.287 -0.662 0.000 1.104 149 K CB 0.467 32.626 32.500 -0.567 0.000 0.855 149 K HN 0.914 nan 8.250 nan 0.000 0.531 150 H N -2.962 115.980 119.070 -0.213 0.000 2.987 150 H HA 0.289 4.846 4.556 0.002 0.000 0.316 150 H C -0.661 174.601 175.328 -0.110 0.000 1.380 150 H CA -1.340 54.602 56.048 -0.176 0.000 1.160 150 H CB 0.593 30.243 29.762 -0.186 0.000 1.865 150 H HN -0.155 nan 8.280 nan 0.000 0.521 151 V N -0.369 119.538 119.914 -0.011 0.000 2.834 151 V HA 0.486 4.608 4.120 0.003 0.000 0.301 151 V C 0.166 176.315 176.094 0.091 0.000 1.066 151 V CA -0.993 61.301 62.300 -0.010 0.000 1.052 151 V CB 1.316 33.048 31.823 -0.153 0.000 1.021 151 V HN 0.663 nan 8.190 nan 0.000 0.480 152 V N 5.468 125.451 119.914 0.116 0.000 2.400 152 V HA 0.036 4.158 4.120 0.003 0.000 0.263 152 V C 1.847 178.029 176.094 0.146 0.000 1.026 152 V CA 0.914 63.290 62.300 0.127 0.000 1.077 152 V CB -0.360 31.530 31.823 0.111 0.000 1.054 152 V HN 1.250 nan 8.190 nan 0.000 0.477 153 S N 3.592 119.359 115.700 0.112 0.000 2.407 153 S HA -0.252 4.219 4.470 0.003 0.000 0.235 153 S C 1.814 176.500 174.600 0.144 0.000 1.036 153 S CA 1.761 60.031 58.200 0.115 0.000 1.013 153 S CB -0.710 62.523 63.200 0.054 0.000 0.820 153 S HN 0.903 nan 8.310 nan 0.000 0.476 154 T N 0.268 114.890 114.554 0.114 0.000 3.055 154 T HA 0.273 4.625 4.350 0.003 0.000 0.265 154 T C 1.512 176.277 174.700 0.109 0.000 1.111 154 T CA 0.555 62.714 62.100 0.098 0.000 1.118 154 T CB -0.394 68.516 68.868 0.071 0.000 0.909 154 T HN 0.417 nan 8.240 nan 0.000 0.501 155 L N -1.376 119.933 121.223 0.143 0.000 2.609 155 L HA 0.359 4.701 4.340 0.003 0.000 0.230 155 L C 0.994 177.967 176.870 0.172 0.000 1.087 155 L CA -0.484 54.434 54.840 0.131 0.000 0.874 155 L CB 0.125 42.255 42.059 0.119 0.000 1.114 155 L HN 0.403 nan 8.230 nan 0.000 0.488 156 W N 3.704 125.026 121.300 0.036 0.000 2.345 156 W HA 0.210 4.871 4.660 0.002 0.000 0.308 156 W C -0.502 176.043 176.519 0.043 0.000 1.273 156 W CA 0.002 57.374 57.345 0.045 0.000 1.243 156 W CB 0.838 30.332 29.460 0.056 0.000 1.260 156 W HN -0.114 nan 8.180 nan 0.000 0.509 157 K N 6.135 126.307 120.400 -0.379 0.000 2.238 157 K HA 0.358 4.679 4.320 0.003 0.000 0.239 157 K C -1.783 174.559 176.600 -0.429 0.000 0.987 157 K CA -2.103 54.023 56.287 -0.268 0.000 0.857 157 K CB 0.704 33.097 32.500 -0.178 0.000 1.154 157 K HN 0.146 nan 8.250 nan 0.000 0.439 158 P HA -0.061 nan 4.420 nan 0.000 0.221 158 P C 0.368 177.627 177.300 -0.068 0.000 1.150 158 P CA 1.130 64.181 63.100 -0.081 0.000 0.800 158 P CB 0.414 32.101 31.700 -0.022 0.000 0.787 159 E N -0.755 119.367 120.200 -0.129 0.000 2.204 159 E HA -0.124 4.228 4.350 0.003 0.000 0.194 159 E C 1.813 178.298 176.600 -0.192 0.000 0.989 159 E CA 0.822 57.148 56.400 -0.123 0.000 0.824 159 E CB -0.738 28.892 29.700 -0.116 0.000 0.756 159 E HN 0.183 nan 8.360 nan 0.000 0.477 160 I N 0.199 120.563 120.570 -0.344 0.000 2.315 160 I HA -0.184 3.988 4.170 0.003 0.000 0.248 160 I C 2.098 178.000 176.117 -0.358 0.000 1.117 160 I CA 1.028 62.059 61.300 -0.449 0.000 1.404 160 I CB -0.925 36.575 38.000 -0.835 0.000 1.071 160 I HN 0.125 nan 8.210 nan 0.000 0.419 161 F N 1.929 121.616 119.950 -0.438 0.000 2.113 161 F HA -0.192 4.337 4.527 0.003 0.000 0.297 161 F C 2.679 178.417 175.800 -0.103 0.000 1.103 161 F CA 1.788 59.744 58.000 -0.073 0.000 1.248 161 F CB -0.324 38.737 39.000 0.102 0.000 0.999 161 F HN -0.066 nan 8.300 nan 0.000 0.475 162 S N 1.049 116.671 115.700 -0.130 0.000 2.368 162 S HA -0.190 4.281 4.470 0.003 0.000 0.225 162 S C 1.885 176.292 174.600 -0.323 0.000 1.030 162 S CA 1.362 59.409 58.200 -0.254 0.000 0.999 162 S CB -0.807 62.350 63.200 -0.072 0.000 0.844 162 S HN 0.438 nan 8.310 nan 0.000 0.459 163 L N 2.127 123.209 121.223 -0.234 0.000 2.042 163 L HA -0.044 4.298 4.340 0.003 0.000 0.210 163 L C 1.855 178.607 176.870 -0.196 0.000 1.076 163 L CA 1.684 56.410 54.840 -0.190 0.000 0.749 163 L CB -0.609 41.361 42.059 -0.147 0.000 0.893 163 L HN 0.319 nan 8.230 nan 0.000 0.432 164 I N -0.967 119.471 120.570 -0.220 0.000 2.353 164 I HA -0.240 3.931 4.170 0.003 0.000 0.248 164 I C 2.495 178.418 176.117 -0.323 0.000 1.119 164 I CA 1.111 62.322 61.300 -0.148 0.000 1.417 164 I CB -0.466 37.536 38.000 0.003 0.000 1.078 164 I HN 0.321 nan 8.210 nan 0.000 0.421 165 K N 1.720 121.680 120.400 -0.734 0.000 2.001 165 K HA -0.141 4.181 4.320 0.003 0.000 0.208 165 K C 2.249 178.463 176.600 -0.644 0.000 1.048 165 K CA 1.254 56.818 56.287 -1.204 0.000 0.932 165 K CB -0.063 31.488 32.500 -1.583 0.000 0.715 165 K HN 0.185 nan 8.250 nan 0.000 0.437 166 L N 0.686 121.649 121.223 -0.432 0.000 2.013 166 L HA -0.247 4.095 4.340 0.003 0.000 0.212 166 L C 2.653 179.444 176.870 -0.131 0.000 1.073 166 L CA 1.535 56.225 54.840 -0.250 0.000 0.753 166 L CB -0.609 41.333 42.059 -0.195 0.000 0.890 166 L HN 0.334 nan 8.230 nan 0.000 0.432 167 A N -0.147 122.626 122.820 -0.078 0.000 1.865 167 A HA -0.221 4.100 4.320 0.003 0.000 0.217 167 A C 2.513 180.121 177.584 0.040 0.000 1.191 167 A CA 1.943 54.036 52.037 0.094 0.000 0.623 167 A CB -0.907 18.176 19.000 0.139 0.000 0.826 167 A HN 0.428 nan 8.150 nan 0.000 0.444 168 A N -0.951 121.854 122.820 -0.024 0.000 1.978 168 A HA -0.219 4.103 4.320 0.003 0.000 0.220 168 A C 2.043 179.638 177.584 0.018 0.000 1.170 168 A CA 1.659 53.715 52.037 0.032 0.000 0.636 168 A CB -0.540 18.591 19.000 0.217 0.000 0.810 168 A HN 0.676 nan 8.150 nan 0.000 0.448 169 Q N -0.490 119.277 119.800 -0.055 0.000 2.488 169 Q HA -0.055 4.287 4.340 0.003 0.000 0.211 169 Q C -0.109 175.884 176.000 -0.011 0.000 0.967 169 Q CA 0.246 56.024 55.803 -0.042 0.000 0.926 169 Q CB -0.145 28.520 28.738 -0.121 0.000 0.992 169 Q HN 0.739 nan 8.270 nan 0.000 0.506 170 D N 0.636 121.045 120.400 0.015 0.000 2.424 170 D HA -0.047 4.595 4.640 0.003 0.000 0.244 170 D C 0.873 177.173 176.300 -0.000 0.000 1.134 170 D CA 0.090 54.118 54.000 0.048 0.000 0.881 170 D CB 0.902 41.805 40.800 0.173 0.000 1.191 170 D HN 0.043 nan 8.370 nan 0.000 0.445 171 K N 1.646 122.048 120.400 0.004 0.000 2.283 171 K HA -0.076 4.246 4.320 0.003 0.000 0.202 171 K C 0.548 177.123 176.600 -0.041 0.000 1.048 171 K CA 0.986 57.264 56.287 -0.015 0.000 0.948 171 K CB 0.264 32.761 32.500 -0.004 0.000 0.742 171 K HN 0.275 nan 8.250 nan 0.000 0.458 172 D N 0.859 121.227 120.400 -0.053 0.000 2.348 172 D HA 0.021 4.662 4.640 0.003 0.000 0.211 172 D C -0.059 176.123 176.300 -0.197 0.000 0.998 172 D CA 0.269 54.207 54.000 -0.103 0.000 0.873 172 D CB 0.275 41.024 40.800 -0.085 0.000 0.925 172 D HN 0.009 nan 8.370 nan 0.000 0.524 173 V N 1.308 121.087 119.914 -0.226 0.000 2.583 173 V HA 0.160 4.282 4.120 0.003 0.000 0.287 173 V C 1.632 177.610 176.094 -0.193 0.000 1.051 173 V CA 0.327 62.455 62.300 -0.287 0.000 1.010 173 V CB 1.625 33.281 31.823 -0.277 0.000 0.988 173 V HN 0.188 nan 8.190 nan 0.000 0.478 174 T N 1.727 116.150 114.554 -0.220 0.000 2.987 174 T HA 0.346 4.698 4.350 0.003 0.000 0.248 174 T C 0.656 175.212 174.700 -0.240 0.000 0.997 174 T CA -0.133 61.852 62.100 -0.191 0.000 1.013 174 T CB 0.419 69.177 68.868 -0.183 0.000 1.077 174 T HN 0.501 nan 8.240 nan 0.000 0.483 175 R N -0.025 120.283 120.500 -0.320 0.000 2.626 175 R HA 0.683 5.025 4.340 0.003 0.000 0.274 175 R C -1.791 174.230 176.300 -0.464 0.000 1.031 175 R CA -0.667 55.159 56.100 -0.457 0.000 0.898 175 R CB 2.308 32.200 30.300 -0.680 0.000 1.222 175 R HN 0.249 nan 8.270 nan 0.000 0.455 176 I N 2.974 123.263 120.570 -0.468 0.000 2.468 176 I HA 0.338 4.509 4.170 0.003 0.000 0.285 176 I C -0.986 174.933 176.117 -0.330 0.000 1.039 176 I CA -0.627 60.511 61.300 -0.269 0.000 1.074 176 I CB 1.385 39.340 38.000 -0.075 0.000 1.228 176 I HN 0.347 nan 8.210 nan 0.000 0.436 177 F N 6.449 126.422 119.950 0.039 0.000 2.404 177 F HA 0.596 5.124 4.527 0.002 0.000 0.345 177 F C 0.435 176.260 175.800 0.043 0.000 1.110 177 F CA -0.581 57.370 58.000 -0.082 0.000 1.130 177 F CB 1.473 40.297 39.000 -0.294 0.000 1.129 177 F HN 0.173 nan 8.300 nan 0.000 0.500 178 V N 0.319 120.302 119.914 0.114 0.000 3.181 178 V HA 0.487 4.608 4.120 0.003 0.000 0.308 178 V C -0.559 175.552 176.094 0.028 0.000 1.214 178 V CA -1.297 61.103 62.300 0.167 0.000 1.053 178 V CB 1.717 33.638 31.823 0.163 0.000 1.069 178 V HN 0.750 nan 8.190 nan 0.000 0.441 179 N N 1.515 120.281 118.700 0.109 0.000 2.441 179 N HA 0.178 4.920 4.740 0.003 0.000 0.251 179 N C -1.756 173.703 175.510 -0.085 0.000 1.242 179 N CA -0.717 52.342 53.050 0.016 0.000 0.898 179 N CB 1.826 40.383 38.487 0.117 0.000 1.100 179 N HN 0.500 nan 8.380 nan 0.000 0.443 180 P HA -0.150 nan 4.420 nan 0.000 0.216 180 P C 0.746 178.073 177.300 0.046 0.000 1.153 180 P CA 1.759 64.676 63.100 -0.306 0.000 0.858 180 P CB 0.040 31.445 31.700 -0.491 0.000 0.789 181 A N -1.158 121.809 122.820 0.246 0.000 2.019 181 A HA -0.170 4.151 4.320 0.003 0.000 0.219 181 A C 2.192 179.812 177.584 0.060 0.000 1.164 181 A CA 1.360 53.547 52.037 0.250 0.000 0.644 181 A CB -1.558 17.512 19.000 0.117 0.000 0.805 181 A HN 0.148 nan 8.150 nan 0.000 0.449 182 I N -0.959 119.638 120.570 0.045 0.000 2.286 182 I HA -0.188 3.983 4.170 0.003 0.000 0.245 182 I C 2.483 178.617 176.117 0.027 0.000 1.104 182 I CA 1.541 62.856 61.300 0.024 0.000 1.397 182 I CB -0.162 37.946 38.000 0.180 0.000 1.072 182 I HN 0.341 nan 8.210 nan 0.000 0.417 183 K N 0.750 121.164 120.400 0.023 0.000 2.097 183 K HA -0.244 4.077 4.320 0.003 0.000 0.205 183 K C 2.250 178.850 176.600 -0.000 0.000 1.050 183 K CA 1.251 57.537 56.287 -0.001 0.000 0.938 183 K CB -0.087 32.359 32.500 -0.089 0.000 0.718 183 K HN 0.240 nan 8.250 nan 0.000 0.442 184 Q N 0.834 120.656 119.800 0.037 0.000 2.061 184 Q HA -0.275 4.066 4.340 0.003 0.000 0.204 184 Q C 2.083 178.069 176.000 -0.023 0.000 0.984 184 Q CA 2.023 57.868 55.803 0.069 0.000 0.846 184 Q CB -0.119 28.752 28.738 0.221 0.000 0.902 184 Q HN 0.320 nan 8.270 nan 0.000 0.421 185 Q N 0.497 120.219 119.800 -0.130 0.000 2.084 185 Q HA -0.096 4.246 4.340 0.003 0.000 0.202 185 Q C 2.217 178.183 176.000 -0.057 0.000 0.978 185 Q CA 1.633 57.266 55.803 -0.284 0.000 0.844 185 Q CB -0.449 27.788 28.738 -0.835 0.000 0.898 185 Q HN 0.525 nan 8.270 nan 0.000 0.426 186 L N -0.828 120.462 121.223 0.112 0.000 2.083 186 L HA -0.227 4.115 4.340 0.003 0.000 0.209 186 L C 2.506 179.518 176.870 0.236 0.000 1.083 186 L CA 1.000 56.081 54.840 0.401 0.000 0.752 186 L CB -0.642 41.659 42.059 0.403 0.000 0.899 186 L HN 0.338 nan 8.230 nan 0.000 0.433 187 c N -0.124 118.510 118.600 0.057 0.000 2.422 187 c HA -0.113 4.459 4.570 0.003 0.000 0.279 187 c C 2.741 176.844 174.090 0.022 0.000 1.305 187 c CA 0.468 56.795 56.329 -0.004 0.000 1.757 187 c CB -0.774 41.717 42.510 -0.032 0.000 1.962 187 c HN 0.440 nan 8.230 nan 0.000 0.499 188 L N 0.397 121.630 121.223 0.017 0.000 2.095 188 L HA -0.065 4.276 4.340 0.003 0.000 0.204 188 L C 2.072 178.941 176.870 -0.001 0.000 1.080 188 L CA 1.316 56.153 54.840 -0.006 0.000 0.759 188 L CB -0.619 41.416 42.059 -0.041 0.000 0.914 188 L HN 0.250 nan 8.230 nan 0.000 0.439 189 D N 0.204 120.612 120.400 0.013 0.000 2.317 189 D HA -0.032 4.609 4.640 0.003 0.000 0.211 189 D C 2.194 178.449 176.300 -0.075 0.000 0.966 189 D CA 1.025 54.954 54.000 -0.119 0.000 0.876 189 D CB 0.096 40.690 40.800 -0.345 0.000 0.927 189 D HN 0.240 nan 8.370 nan 0.000 0.519 190 A N 0.792 123.737 122.820 0.208 0.000 1.883 190 A HA 0.162 4.483 4.320 0.003 0.000 0.217 190 A C 1.715 179.439 177.584 0.232 0.000 1.186 190 A CA 2.128 54.404 52.037 0.398 0.000 0.624 190 A CB -0.822 18.364 19.000 0.310 0.000 0.822 190 A HN 0.373 nan 8.150 nan 0.000 0.444 191 G N -2.499 106.368 108.800 0.111 0.000 2.509 191 G HA2 -0.301 3.660 3.960 0.003 0.000 0.259 191 G HA3 -0.301 3.660 3.960 0.003 0.000 0.259 191 G C 0.837 175.788 174.900 0.085 0.000 1.169 191 G CA 0.831 45.977 45.100 0.077 0.000 0.953 191 G HN 0.708 nan 8.290 nan 0.000 0.563 192 T N 0.612 115.217 114.554 0.085 0.000 2.942 192 T HA 0.119 4.471 4.350 0.003 0.000 0.265 192 T C 0.987 175.751 174.700 0.107 0.000 1.062 192 T CA 1.644 63.789 62.100 0.075 0.000 1.139 192 T CB -0.156 68.748 68.868 0.060 0.000 0.883 192 T HN 0.608 nan 8.240 nan 0.000 0.468 193 D N 1.996 122.497 120.400 0.168 0.000 2.483 193 D HA 0.110 4.751 4.640 0.003 0.000 0.220 193 D C 1.078 177.604 176.300 0.376 0.000 1.173 193 D CA -0.349 53.793 54.000 0.237 0.000 0.964 193 D CB 0.182 41.123 40.800 0.236 0.000 1.046 193 D HN 0.427 nan 8.370 nan 0.000 0.517 194 R N 1.418 122.031 120.500 0.189 0.000 2.541 194 R HA 0.158 4.500 4.340 0.003 0.000 0.332 194 R C 0.233 176.365 176.300 -0.279 0.000 0.951 194 R CA -0.439 55.611 56.100 -0.084 0.000 1.136 194 R CB 0.198 30.434 30.300 -0.108 0.000 1.449 194 R HN -0.010 nan 8.270 nan 0.000 0.531 195 D N 2.174 122.559 120.400 -0.026 0.000 2.190 195 D HA -0.207 4.435 4.640 0.003 0.000 0.200 195 D C 1.637 177.905 176.300 -0.053 0.000 0.992 195 D CA 1.462 55.443 54.000 -0.032 0.000 0.854 195 D CB -0.267 40.564 40.800 0.051 0.000 0.936 195 D HN 0.519 nan 8.370 nan 0.000 0.462 196 W N 1.381 122.671 121.300 -0.018 0.000 2.421 196 W HA -0.045 4.617 4.660 0.002 0.000 0.270 196 W C 1.520 178.011 176.519 -0.047 0.000 1.233 196 W CA 0.074 57.395 57.345 -0.039 0.000 1.226 196 W CB -1.203 28.229 29.460 -0.047 0.000 1.121 196 W HN -0.009 nan 8.180 nan 0.000 0.579 197 L N 1.062 121.757 121.223 -0.879 0.000 2.187 197 L HA -0.180 4.161 4.340 0.003 0.000 0.213 197 L C 3.029 179.690 176.870 -0.348 0.000 1.100 197 L CA 1.570 55.925 54.840 -0.810 0.000 0.765 197 L CB -0.834 40.734 42.059 -0.818 0.000 0.904 197 L HN -0.006 nan 8.230 nan 0.000 0.437 198 R N 0.747 121.106 120.500 -0.234 0.000 2.159 198 R HA -0.184 4.157 4.340 0.003 0.000 0.237 198 R C 2.066 178.285 176.300 -0.135 0.000 1.131 198 R CA 1.342 57.351 56.100 -0.151 0.000 0.982 198 R CB 0.051 30.289 30.300 -0.103 0.000 0.868 198 R HN 0.344 nan 8.270 nan 0.000 0.453 199 K N -0.249 120.087 120.400 -0.107 0.000 2.296 199 K HA 0.050 4.372 4.320 0.003 0.000 0.200 199 K C 0.221 176.717 176.600 -0.174 0.000 1.048 199 K CA 0.279 56.492 56.287 -0.124 0.000 0.966 199 K CB 0.416 32.879 32.500 -0.063 0.000 0.754 199 K HN -0.017 nan 8.250 nan 0.000 0.466 200 V N 3.653 123.485 119.914 -0.136 0.000 2.479 200 V HA 0.043 4.165 4.120 0.003 0.000 0.281 200 V C 0.204 176.175 176.094 -0.204 0.000 1.031 200 V CA -0.012 62.203 62.300 -0.141 0.000 1.038 200 V CB 0.487 32.261 31.823 -0.081 0.000 0.981 200 V HN 0.186 nan 8.190 nan 0.000 0.478 201 R N 5.144 125.485 120.500 -0.265 0.000 2.534 201 R HA 0.485 4.826 4.340 0.003 0.000 0.301 201 R C -2.907 173.288 176.300 -0.174 0.000 0.961 201 R CA -2.502 53.458 56.100 -0.233 0.000 0.871 201 R CB 1.819 31.918 30.300 -0.334 0.000 1.170 201 R HN 0.354 nan 8.270 nan 0.000 0.446 202 P HA 0.215 nan 4.420 nan 0.000 0.275 202 P C -0.700 176.164 177.300 -0.726 0.000 1.228 202 P CA -0.176 62.502 63.100 -0.704 0.000 0.786 202 P CB 0.941 31.878 31.700 -1.273 0.000 0.927 203 W N 3.017 123.655 121.300 -1.104 0.000 3.173 203 W HA 0.237 4.899 4.660 0.002 0.000 0.313 203 W C -1.474 174.690 176.519 -0.591 0.000 1.228 203 W CA -0.640 56.145 57.345 -0.934 0.000 1.185 203 W CB 0.746 29.828 29.460 -0.630 0.000 1.390 203 W HN 0.166 nan 8.180 nan 0.000 0.568 204 F N 3.486 123.101 119.950 -0.559 0.000 2.626 204 F HA 0.002 4.530 4.527 0.002 0.000 0.354 204 F C 1.231 177.122 175.800 0.152 0.000 1.168 204 F CA 1.490 59.408 58.000 -0.137 0.000 1.368 204 F CB -0.057 38.836 39.000 -0.180 0.000 1.092 204 F HN 0.478 nan 8.300 nan 0.000 0.612 205 Q N -0.097 119.939 119.800 0.394 0.000 1.261 205 Q HA -0.330 4.011 4.340 0.003 0.000 0.355 205 Q C 0.158 176.451 176.000 0.488 0.000 0.992 205 Q CA 1.722 57.769 55.803 0.406 0.000 0.652 205 Q CB -1.071 27.932 28.738 0.441 0.000 4.564 205 Q HN 0.795 nan 8.270 nan 0.000 0.538 206 H N -1.608 117.643 119.070 0.300 0.000 2.791 206 H HA -0.167 4.391 4.556 0.003 0.000 0.302 206 H C 0.628 176.101 175.328 0.241 0.000 1.198 206 H CA 1.166 57.404 56.048 0.317 0.000 1.145 206 H CB -1.056 28.874 29.762 0.279 0.000 1.385 206 H HN 0.365 nan 8.280 nan 0.000 0.409 207 R N -0.486 120.191 120.500 0.294 0.000 2.275 207 R HA 0.374 4.715 4.340 0.003 0.000 0.199 207 R C 1.746 178.127 176.300 0.135 0.000 0.989 207 R CA 0.963 57.182 56.100 0.199 0.000 1.016 207 R CB 0.613 31.012 30.300 0.165 0.000 0.918 207 R HN 0.398 nan 8.270 nan 0.000 0.473 208 A N -0.618 122.286 122.820 0.140 0.000 2.474 208 A HA 0.220 4.542 4.320 0.003 0.000 0.221 208 A C -0.170 177.248 177.584 -0.277 0.000 1.298 208 A CA -0.182 51.783 52.037 -0.119 0.000 1.008 208 A CB 0.326 19.237 19.000 -0.148 0.000 1.217 208 A HN 0.165 nan 8.150 nan 0.000 0.553 212 V N 5.778 125.618 119.914 -0.122 0.000 2.407 212 V HA 0.454 4.575 4.120 0.003 0.000 0.278 212 V C 0.351 176.258 176.094 -0.313 0.000 1.037 212 V CA -0.473 61.730 62.300 -0.162 0.000 0.900 212 V CB 1.278 33.057 31.823 -0.073 0.000 0.983 212 V HN 0.677 nan 8.190 nan 0.000 0.459 213 R N 4.738 125.075 120.500 -0.271 0.000 2.494 213 R HA 0.686 5.028 4.340 0.003 0.000 0.305 213 R C -1.195 174.908 176.300 -0.327 0.000 0.959 213 R CA -0.633 55.291 56.100 -0.295 0.000 0.864 213 R CB 1.216 31.328 30.300 -0.313 0.000 1.159 213 R HN 0.703 nan 8.270 nan 0.000 0.446 214 L N 4.003 125.077 121.223 -0.249 0.000 2.387 214 L HA 0.552 4.894 4.340 0.003 0.000 0.266 214 L C 0.557 177.386 176.870 -0.069 0.000 1.059 214 L CA -1.162 53.551 54.840 -0.211 0.000 0.801 214 L CB 1.274 43.214 42.059 -0.198 0.000 1.223 214 L HN 0.692 nan 8.230 nan 0.000 0.456 215 R N -0.151 120.307 120.500 -0.071 0.000 2.615 215 R HA 0.295 4.637 4.340 0.003 0.000 0.270 215 R C -0.746 175.569 176.300 0.024 0.000 1.081 215 R CA -0.746 55.357 56.100 0.005 0.000 1.154 215 R CB 0.266 30.545 30.300 -0.035 0.000 1.063 215 R HN 0.409 nan 8.270 nan 0.000 0.519 216 c N 2.891 121.522 118.600 0.051 0.000 2.642 216 c HA 0.154 4.726 4.570 0.003 0.000 0.420 216 c C -1.783 172.252 174.090 -0.091 0.000 1.349 216 c CA -0.558 55.748 56.329 -0.039 0.000 1.821 216 c CB -0.504 41.978 42.510 -0.047 0.000 2.637 216 c HN 0.632 nan 8.230 nan 0.000 0.605 217 P HA 0.121 nan 4.420 nan 0.000 0.268 217 P C 0.342 177.603 177.300 -0.064 0.000 1.204 217 P CA 0.346 63.343 63.100 -0.171 0.000 0.768 217 P CB 0.544 32.047 31.700 -0.329 0.000 0.842 218 A N 4.123 126.924 122.820 -0.032 0.000 1.884 218 A HA -0.243 4.079 4.320 0.003 0.000 0.219 218 A C 1.658 179.243 177.584 0.002 0.000 1.197 218 A CA 2.304 54.335 52.037 -0.011 0.000 0.637 218 A CB -1.191 17.809 19.000 -0.000 0.000 0.827 218 A HN 0.684 nan 8.150 nan 0.000 0.450 219 D N -0.837 119.575 120.400 0.020 0.000 2.349 219 D HA 0.048 4.689 4.640 0.003 0.000 0.224 219 D C 0.255 176.574 176.300 0.032 0.000 1.029 219 D CA 0.522 54.539 54.000 0.028 0.000 0.879 219 D CB -0.353 40.472 40.800 0.041 0.000 0.906 219 D HN 0.168 nan 8.370 nan 0.000 0.528 220 S N 0.707 116.423 115.700 0.027 0.000 4.087 220 S HA 0.222 4.694 4.470 0.003 0.000 0.213 220 S C 1.603 176.199 174.600 -0.008 0.000 1.415 220 S CA -0.493 57.721 58.200 0.022 0.000 0.893 220 S CB -0.357 62.853 63.200 0.017 0.000 1.529 220 S HN 0.232 nan 8.310 nan 0.000 0.457 221 L N 1.369 122.591 121.223 -0.002 0.000 2.189 221 L HA -0.105 4.236 4.340 0.003 0.000 0.214 221 L C 2.106 178.964 176.870 -0.019 0.000 1.097 221 L CA 1.231 56.065 54.840 -0.009 0.000 0.764 221 L CB -0.209 41.848 42.059 -0.003 0.000 0.900 221 L HN 0.487 nan 8.230 nan 0.000 0.436 222 E N -1.021 119.166 120.200 -0.022 0.000 2.437 222 E HA 0.012 4.363 4.350 0.003 0.000 0.189 222 E C 0.002 176.566 176.600 -0.061 0.000 1.054 222 E CA -0.352 56.029 56.400 -0.032 0.000 0.874 222 E CB 0.287 29.973 29.700 -0.022 0.000 1.011 222 E HN 0.359 nan 8.360 nan 0.000 0.474 223 c N 1.147 119.702 118.600 -0.076 0.000 2.388 223 c HA 0.228 4.799 4.570 0.003 0.000 0.362 223 c C 0.069 174.084 174.090 -0.125 0.000 1.266 223 c CA -0.378 55.871 56.329 -0.134 0.000 2.028 223 c CB -0.053 42.374 42.510 -0.138 0.000 2.440 223 c HN 0.267 nan 8.230 nan 0.000 0.547 224 E N 3.759 123.854 120.200 -0.174 0.000 2.129 224 E HA 0.256 4.608 4.350 0.003 0.000 0.268 224 E C -0.594 175.966 176.600 -0.068 0.000 0.900 224 E CA -0.389 55.950 56.400 -0.103 0.000 0.755 224 E CB 0.948 30.600 29.700 -0.079 0.000 1.117 224 E HN 0.683 nan 8.360 nan 0.000 0.410 225 D N 2.056 122.471 120.400 0.024 0.000 2.411 225 D HA 0.130 4.772 4.640 0.003 0.000 0.251 225 D C -0.106 176.290 176.300 0.160 0.000 1.201 225 D CA 0.049 54.136 54.000 0.146 0.000 0.996 225 D CB 1.009 41.859 40.800 0.084 0.000 1.101 225 D HN 0.352 nan 8.370 nan 0.000 0.504 226 Q N -0.027 119.874 119.800 0.167 0.000 2.241 226 Q HA 0.463 4.804 4.340 0.003 0.000 0.262 226 Q C -2.077 173.942 176.000 0.032 0.000 1.014 226 Q CA -1.507 54.349 55.803 0.087 0.000 0.885 226 Q CB 1.257 30.020 28.738 0.041 0.000 1.311 226 Q HN 0.176 nan 8.270 nan 0.000 0.461 227 P HA 0.108 nan 4.420 nan 0.000 0.274 227 P C -0.802 176.488 177.300 -0.018 0.000 1.256 227 P CA -0.376 62.725 63.100 0.001 0.000 0.795 227 P CB 0.516 32.218 31.700 0.004 0.000 1.038 228 L N 1.609 122.819 121.223 -0.022 0.000 2.452 228 L HA 0.230 4.572 4.340 0.003 0.000 0.267 228 L C -1.819 175.027 176.870 -0.040 0.000 1.188 228 L CA -1.612 53.206 54.840 -0.037 0.000 0.821 228 L CB -0.224 41.817 42.059 -0.031 0.000 1.102 228 L HN 0.289 nan 8.230 nan 0.000 0.470 229 P HA 0.178 nan 4.420 nan 0.000 0.272 229 P C -2.412 174.863 177.300 -0.042 0.000 1.230 229 P CA -0.896 62.168 63.100 -0.059 0.000 0.788 229 P CB -0.091 31.552 31.700 -0.094 0.000 0.949 230 P HA -0.025 nan 4.420 nan 0.000 0.270 230 P C -0.173 177.106 177.300 -0.035 0.000 1.216 230 P CA 0.204 63.290 63.100 -0.023 0.000 0.788 230 P CB 0.152 31.844 31.700 -0.013 0.000 0.883 231 S N 0.018 115.701 115.700 -0.029 0.000 2.617 231 S HA 0.669 5.140 4.470 0.003 0.000 0.269 231 S C 0.450 175.026 174.600 -0.040 0.000 1.292 231 S CA 0.127 58.306 58.200 -0.033 0.000 1.010 231 S CB 0.476 63.661 63.200 -0.024 0.000 0.944 231 S HN 0.992 nan 8.310 nan 0.000 0.536 232 G N 1.867 110.639 108.800 -0.047 0.000 2.710 232 G HA2 -0.136 3.826 3.960 0.003 0.000 0.668 232 G HA3 -0.136 3.826 3.960 0.003 0.000 0.668 232 G C -0.205 174.645 174.900 -0.083 0.000 1.320 232 G CA 0.099 45.166 45.100 -0.055 0.000 0.860 232 G HN 1.061 nan 8.290 nan 0.000 0.538 233 D N -0.782 119.559 120.400 -0.099 0.000 2.348 233 D HA 0.338 4.979 4.640 0.003 0.000 0.216 233 D C 2.035 178.254 176.300 -0.135 0.000 0.970 233 D CA 1.488 55.399 54.000 -0.148 0.000 0.889 233 D CB -0.430 40.270 40.800 -0.168 0.000 0.912 233 D HN 2.273 nan 8.370 nan 0.000 0.524 234 G N -0.560 108.185 108.800 -0.092 0.000 2.166 234 G HA2 -0.369 3.592 3.960 0.003 0.000 0.260 234 G HA3 -0.369 3.592 3.960 0.003 0.000 0.260 234 G C 0.989 175.845 174.900 -0.074 0.000 0.986 234 G CA 0.402 45.456 45.100 -0.076 0.000 0.683 234 G HN 0.468 nan 8.290 nan 0.000 0.527 235 c N 0.503 119.060 118.600 -0.072 0.000 2.576 235 c HA 0.482 5.054 4.570 0.003 0.000 0.267 235 c C 2.451 176.530 174.090 -0.019 0.000 1.364 235 c CA 0.331 56.629 56.329 -0.052 0.000 1.723 235 c CB -1.115 41.362 42.510 -0.055 0.000 1.778 235 c HN 0.847 nan 8.230 nan 0.000 0.572 236 G N 0.465 109.254 108.800 -0.019 0.000 3.229 236 G HA2 0.392 4.353 3.960 0.003 0.000 0.165 236 G HA3 0.392 4.353 3.960 0.003 0.000 0.165 236 G C 1.593 176.497 174.900 0.008 0.000 1.753 236 G CA 0.585 45.684 45.100 -0.002 0.000 1.054 236 G HN 0.338 nan 8.290 nan 0.000 0.544 237 A N -0.464 122.360 122.820 0.006 0.000 1.927 237 A HA -0.158 4.163 4.320 0.003 0.000 0.220 237 A C 2.161 179.752 177.584 0.011 0.000 1.185 237 A CA 2.476 54.517 52.037 0.008 0.000 0.639 237 A CB -0.716 18.284 19.000 0.001 0.000 0.820 237 A HN 0.683 nan 8.150 nan 0.000 0.451 238 E N -0.727 119.482 120.200 0.015 0.000 2.051 238 E HA -0.197 4.155 4.350 0.003 0.000 0.192 238 E C 1.932 178.588 176.600 0.092 0.000 0.991 238 E CA 1.416 57.845 56.400 0.049 0.000 0.799 238 E CB -0.224 29.505 29.700 0.050 0.000 0.748 238 E HN 0.451 nan 8.360 nan 0.000 0.449 239 L N 1.327 122.557 121.223 0.011 0.000 2.131 239 L HA -0.163 4.178 4.340 0.003 0.000 0.210 239 L C 2.191 178.968 176.870 -0.155 0.000 1.092 239 L CA 1.738 56.528 54.840 -0.084 0.000 0.759 239 L CB -0.388 41.610 42.059 -0.102 0.000 0.903 239 L HN 0.160 nan 8.230 nan 0.000 0.435 240 Q N -1.102 118.680 119.800 -0.030 0.000 2.187 240 Q HA -0.120 4.221 4.340 0.003 0.000 0.199 240 Q C 2.256 178.255 176.000 -0.001 0.000 0.957 240 Q CA 1.354 57.175 55.803 0.030 0.000 0.857 240 Q CB 0.017 28.811 28.738 0.093 0.000 0.929 240 Q HN 0.765 nan 8.270 nan 0.000 0.453 241 S N -0.879 114.805 115.700 -0.025 0.000 2.440 241 S HA -0.183 4.288 4.470 0.003 0.000 0.238 241 S C 1.170 175.651 174.600 -0.198 0.000 1.010 241 S CA 0.848 58.986 58.200 -0.104 0.000 0.972 241 S CB -0.550 62.555 63.200 -0.158 0.000 0.774 241 S HN 0.465 nan 8.310 nan 0.000 0.501 242 W N 0.634 121.747 121.300 -0.312 0.000 2.584 242 W HA 0.319 4.981 4.660 0.003 0.000 0.264 242 W C 1.100 177.465 176.519 -0.256 0.000 1.264 242 W CA -0.331 56.789 57.345 -0.376 0.000 1.306 242 W CB -0.434 28.685 29.460 -0.569 0.000 1.110 242 W HN 0.238 nan 8.180 nan 0.000 0.606 243 F N 0.110 120.148 119.950 0.147 0.000 2.811 243 F HA 0.121 4.650 4.527 0.003 0.000 0.301 243 F C 1.132 176.958 175.800 0.043 0.000 1.151 243 F CA 0.282 58.334 58.000 0.087 0.000 1.412 243 F CB -0.758 38.282 39.000 0.067 0.000 1.113 243 F HN -0.230 nan 8.300 nan 0.000 0.579 262 P HA 0.280 nan 4.420 nan 0.000 0.267 262 P C -2.152 175.180 177.300 0.053 0.000 1.209 262 P CA -0.874 62.244 63.100 0.030 0.000 0.763 262 P CB 0.300 32.004 31.700 0.008 0.000 0.816 263 P HA -0.221 nan 4.420 nan 0.000 0.217 263 P C 1.345 178.675 177.300 0.050 0.000 1.158 263 P CA 1.683 64.808 63.100 0.040 0.000 0.887 263 P CB -0.045 31.670 31.700 0.025 0.000 0.792 264 S N -1.732 113.997 115.700 0.047 0.000 2.419 264 S HA -0.150 4.321 4.470 0.003 0.000 0.233 264 S C 1.932 176.590 174.600 0.097 0.000 1.016 264 S CA 1.236 59.468 58.200 0.054 0.000 0.974 264 S CB -1.130 62.093 63.200 0.038 0.000 0.786 264 S HN 0.272 nan 8.310 nan 0.000 0.492 265 C N 0.722 120.102 119.300 0.135 0.000 2.486 265 C HA 0.051 4.513 4.460 0.003 0.000 0.279 265 C C 2.688 177.860 174.990 0.302 0.000 1.302 265 C CA 0.357 59.545 59.018 0.283 0.000 1.720 265 C CB -1.135 26.754 27.740 0.248 0.000 2.030 265 C HN 0.521 nan 8.230 nan 0.000 0.490 266 Q N 1.639 121.548 119.800 0.182 0.000 2.364 266 Q HA -0.010 4.331 4.340 0.003 0.000 0.209 266 Q C 1.918 177.933 176.000 0.025 0.000 0.977 266 Q CA 1.677 57.542 55.803 0.103 0.000 0.885 266 Q CB -0.313 28.469 28.738 0.073 0.000 0.941 266 Q HN 0.648 nan 8.270 nan 0.000 0.464 267 A N -0.507 122.336 122.820 0.039 0.000 1.975 267 A HA 0.039 4.361 4.320 0.003 0.000 0.215 267 A C 1.880 179.448 177.584 -0.026 0.000 1.170 267 A CA 0.674 52.713 52.037 0.004 0.000 0.656 267 A CB -0.368 18.643 19.000 0.019 0.000 0.821 267 A HN 0.421 nan 8.150 nan 0.000 0.449 268 L N -0.307 120.912 121.223 -0.007 0.000 2.131 268 L HA -0.090 4.252 4.340 0.003 0.000 0.210 268 L C 1.813 178.557 176.870 -0.210 0.000 1.092 268 L CA 0.678 55.485 54.840 -0.055 0.000 0.759 268 L CB -0.568 41.525 42.059 0.057 0.000 0.903 268 L HN 0.324 nan 8.230 nan 0.000 0.435 269 L N -0.381 120.651 121.223 -0.318 0.000 2.675 269 L HA -0.017 4.325 4.340 0.003 0.000 0.238 269 L C -0.132 176.607 176.870 -0.218 0.000 1.155 269 L CA 0.003 54.602 54.840 -0.403 0.000 0.881 269 L CB -0.965 40.826 42.059 -0.447 0.000 1.008 269 L HN 0.298 nan 8.230 nan 0.000 0.443 270 D N 0.000 120.313 120.400 -0.145 0.000 6.856 270 D HA 0.000 4.642 4.640 0.003 0.000 0.175 270 D CA 0.000 53.944 54.000 -0.094 0.000 0.868 270 D CB 0.000 40.744 40.800 -0.094 0.000 0.688 270 D HN 0.000 nan 8.370 nan 0.000 0.683