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 8fab_1_D DATA FIRST_RESID 1 DATA SEQUENCE AVKLVQAGGG VVQPGRSLRL ScIASGFTFS NYGMHWVRQA PGKGLEWVAV DATA SEQUENCE IWYNGSRTYY GDSVKGRFTI SRDNSKRTLY MQMNSLRTED TAVYYcARDP DATA SEQUENCE DILTAFSFDY WGQGVLVTVS SASTKGPSVF PLAPSSKSTS GGTAALGcLV DATA SEQUENCE KDYFPEPVTV SWNSGALTSG VHTFPAVLQS SGLYSLSSVV TVPSSSLGTQ DATA SEQUENCE TYIcNVNHKP SNTKVDKKVE PK 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 0.000 177.545 177.584 -0.065 0.000 1.274 1 A CA 0.000 52.016 52.037 -0.035 0.000 0.836 1 A CB 0.000 18.981 19.000 -0.032 0.000 0.831 2 V N 1.674 121.477 119.914 -0.184 0.000 2.479 2 V HA 0.402 4.522 4.120 -0.000 0.000 0.281 2 V C 0.339 176.347 176.094 -0.142 0.000 1.031 2 V CA 0.727 62.871 62.300 -0.260 0.000 1.038 2 V CB 0.492 31.743 31.823 -0.954 0.000 0.981 2 V HN 0.737 nan 8.190 nan 0.000 0.478 3 K N 5.427 125.828 120.400 0.002 0.000 2.482 3 K HA 0.664 4.984 4.320 -0.000 0.000 0.251 3 K C -1.740 174.904 176.600 0.073 0.000 0.936 3 K CA -0.732 55.572 56.287 0.028 0.000 0.791 3 K CB 1.694 34.200 32.500 0.009 0.000 1.213 3 K HN 0.574 nan 8.250 nan 0.000 0.428 4 L N 4.193 125.464 121.223 0.080 0.000 2.372 4 L HA 0.516 4.856 4.340 -0.000 0.000 0.274 4 L C -1.032 175.875 176.870 0.062 0.000 0.988 4 L CA -1.139 53.745 54.840 0.073 0.000 0.833 4 L CB 1.992 44.112 42.059 0.101 0.000 1.236 4 L HN 0.273 nan 8.230 nan 0.000 0.410 5 V N 3.198 123.128 119.914 0.027 0.000 2.487 5 V HA 0.413 4.533 4.120 -0.000 0.000 0.298 5 V C -0.336 175.787 176.094 0.047 0.000 1.028 5 V CA -0.546 61.779 62.300 0.040 0.000 0.860 5 V CB 2.000 33.832 31.823 0.015 0.000 0.991 5 V HN 0.740 nan 8.190 nan 0.000 0.427 6 Q N 2.536 122.390 119.800 0.090 0.000 2.257 6 Q HA 0.893 5.232 4.340 -0.000 0.000 0.262 6 Q C -0.465 175.602 176.000 0.111 0.000 0.997 6 Q CA -0.615 55.269 55.803 0.135 0.000 0.873 6 Q CB 2.548 31.411 28.738 0.209 0.000 1.312 6 Q HN 0.903 nan 8.270 nan 0.000 0.450 7 A N -0.202 122.690 122.820 0.120 0.000 2.587 7 A HA 0.795 5.115 4.320 -0.000 0.000 0.293 7 A C 0.118 177.743 177.584 0.068 0.000 1.087 7 A CA -0.001 52.084 52.037 0.080 0.000 0.692 7 A CB 1.456 20.492 19.000 0.061 0.000 1.291 7 A HN 0.927 nan 8.150 nan 0.000 0.407 8 G N -0.455 108.365 108.800 0.034 0.000 2.154 8 G HA2 0.224 4.184 3.960 -0.000 0.000 0.186 8 G HA3 0.224 4.184 3.960 -0.000 0.000 0.186 8 G C 0.845 175.726 174.900 -0.032 0.000 1.000 8 G CA 0.374 45.471 45.100 -0.005 0.000 0.664 8 G HN 1.917 nan 8.290 nan 0.000 0.513 9 G N -0.715 108.082 108.800 -0.005 0.000 2.553 9 G HA2 0.864 4.824 3.960 -0.000 0.000 0.278 9 G HA3 0.864 4.824 3.960 -0.000 0.000 0.278 9 G C 0.668 175.566 174.900 -0.004 0.000 1.349 9 G CA 0.721 45.816 45.100 -0.009 0.000 1.037 9 G HN 1.803 nan 8.290 nan 0.000 0.508 10 G N -3.149 105.660 108.800 0.014 0.000 2.362 10 G HA2 0.426 4.385 3.960 -0.000 0.000 0.288 10 G HA3 0.426 4.385 3.960 -0.000 0.000 0.288 10 G C -1.652 173.274 174.900 0.044 0.000 1.305 10 G CA -0.152 44.964 45.100 0.027 0.000 0.910 10 G HN 1.165 nan 8.290 nan 0.000 0.518 11 V N 0.493 120.443 119.914 0.061 0.000 2.435 11 V HA 0.763 4.883 4.120 -0.000 0.000 0.290 11 V C 0.533 176.652 176.094 0.043 0.000 1.030 11 V CA -0.226 62.129 62.300 0.092 0.000 0.881 11 V CB 0.836 32.761 31.823 0.172 0.000 0.983 11 V HN 1.415 nan 8.190 nan 0.000 0.445 12 V N 2.487 122.408 119.914 0.011 0.000 3.181 12 V HA 0.698 4.818 4.120 -0.000 0.000 0.308 12 V C -1.062 175.008 176.094 -0.041 0.000 1.214 12 V CA -1.211 61.078 62.300 -0.018 0.000 1.053 12 V CB 1.931 33.729 31.823 -0.042 0.000 1.069 12 V HN 0.733 nan 8.190 nan 0.000 0.441 13 Q N 1.202 120.975 119.800 -0.045 0.000 2.230 13 Q HA 0.589 4.928 4.340 -0.000 0.000 0.248 13 Q C -2.728 173.239 176.000 -0.055 0.000 0.915 13 Q CA -1.773 53.993 55.803 -0.061 0.000 0.900 13 Q CB 0.526 29.236 28.738 -0.047 0.000 1.229 13 Q HN 0.546 nan 8.270 nan 0.000 0.439 14 P HA 0.024 nan 4.420 nan 0.000 0.265 14 P C 0.559 177.839 177.300 -0.033 0.000 1.187 14 P CA 1.170 64.245 63.100 -0.042 0.000 0.766 14 P CB 0.522 32.195 31.700 -0.046 0.000 0.820 15 G N 1.296 110.081 108.800 -0.024 0.000 2.317 15 G HA2 -0.203 3.756 3.960 -0.000 0.000 0.227 15 G HA3 -0.203 3.756 3.960 -0.000 0.000 0.227 15 G C 0.498 175.381 174.900 -0.029 0.000 1.042 15 G CA -0.392 44.695 45.100 -0.023 0.000 0.623 15 G HN 0.512 nan 8.290 nan 0.000 0.509 16 R N 0.932 121.410 120.500 -0.037 0.000 2.668 16 R HA 0.724 5.064 4.340 -0.000 0.000 0.268 16 R C 0.168 176.428 176.300 -0.067 0.000 1.232 16 R CA 0.340 56.411 56.100 -0.048 0.000 1.166 16 R CB 0.025 30.296 30.300 -0.049 0.000 1.179 16 R HN 0.331 nan 8.270 nan 0.000 0.606 17 S N -0.528 115.121 115.700 -0.085 0.000 2.634 17 S HA 0.710 5.180 4.470 -0.000 0.000 0.296 17 S C -1.098 173.413 174.600 -0.148 0.000 1.104 17 S CA -0.639 57.487 58.200 -0.124 0.000 0.920 17 S CB 1.858 64.993 63.200 -0.109 0.000 1.111 17 S HN 0.307 nan 8.310 nan 0.000 0.493 18 L N 1.433 122.530 121.223 -0.210 0.000 2.506 18 L HA 0.572 4.912 4.340 -0.000 0.000 0.257 18 L C -1.071 175.646 176.870 -0.254 0.000 0.964 18 L CA -0.303 54.409 54.840 -0.213 0.000 0.836 18 L CB 2.037 43.950 42.059 -0.245 0.000 1.384 18 L HN 0.702 nan 8.230 nan 0.000 0.410 19 R N 3.829 124.212 120.500 -0.196 0.000 2.437 19 R HA 0.751 5.090 4.340 -0.000 0.000 0.310 19 R C -1.693 174.515 176.300 -0.153 0.000 0.955 19 R CA -0.616 55.374 56.100 -0.184 0.000 0.851 19 R CB 1.088 31.319 30.300 -0.115 0.000 1.161 19 R HN 0.695 nan 8.270 nan 0.000 0.446 20 L N 2.876 123.968 121.223 -0.218 0.000 2.334 20 L HA 0.512 4.852 4.340 -0.000 0.000 0.275 20 L C 0.052 176.987 176.870 0.108 0.000 1.036 20 L CA -0.764 53.988 54.840 -0.148 0.000 0.807 20 L CB 1.942 43.725 42.059 -0.460 0.000 1.231 20 L HN 0.750 nan 8.230 nan 0.000 0.438 21 S N 0.379 116.207 115.700 0.215 0.000 2.599 21 S HA 0.674 5.144 4.470 -0.000 0.000 0.294 21 S C -0.901 173.839 174.600 0.233 0.000 1.094 21 S CA -0.827 57.498 58.200 0.208 0.000 0.931 21 S CB 2.089 65.354 63.200 0.108 0.000 1.093 21 S HN 0.747 nan 8.310 nan 0.000 0.488 22 c N 2.688 121.329 118.600 0.067 0.000 2.599 22 c HA 0.658 5.228 4.570 -0.000 0.000 0.354 22 c C -1.063 172.928 174.090 -0.166 0.000 1.092 22 c CA -0.667 55.650 56.329 -0.021 0.000 1.280 22 c CB -1.100 41.332 42.510 -0.130 0.000 1.829 22 c HN 0.908 nan 8.230 nan 0.000 0.454 23 I N 5.410 125.883 120.570 -0.161 0.000 2.392 23 I HA 0.615 4.784 4.170 -0.000 0.000 0.295 23 I C 0.709 176.676 176.117 -0.250 0.000 0.985 23 I CA -0.155 60.985 61.300 -0.267 0.000 1.221 23 I CB 1.742 39.627 38.000 -0.191 0.000 1.366 23 I HN 0.838 nan 8.210 nan 0.000 0.467 24 A N 4.550 127.115 122.820 -0.426 0.000 2.312 24 A HA 0.836 5.156 4.320 -0.000 0.000 0.326 24 A C -0.417 176.956 177.584 -0.351 0.000 1.172 24 A CA -0.316 51.514 52.037 -0.345 0.000 0.821 24 A CB 1.197 19.855 19.000 -0.570 0.000 1.166 24 A HN 0.647 nan 8.150 nan 0.000 0.493 25 S N -0.813 114.771 115.700 -0.193 0.000 2.564 25 S HA 0.691 5.161 4.470 -0.000 0.000 0.274 25 S C 0.556 175.144 174.600 -0.021 0.000 1.124 25 S CA 0.302 58.413 58.200 -0.147 0.000 0.869 25 S CB 1.776 64.926 63.200 -0.084 0.000 1.105 25 S HN 2.391 nan 8.310 nan 0.000 0.472 26 G N 0.993 109.782 108.800 -0.018 0.000 2.157 26 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.248 26 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.248 26 G C -0.224 174.788 174.900 0.187 0.000 0.979 26 G CA 0.757 45.894 45.100 0.061 0.000 0.650 26 G HN 1.380 nan 8.290 nan 0.000 0.529 27 F N -2.555 117.378 119.950 -0.029 0.000 2.773 27 F HA 0.703 5.230 4.527 -0.000 0.000 0.314 27 F C -0.278 175.593 175.800 0.118 0.000 1.160 27 F CA -1.008 57.008 58.000 0.027 0.000 0.920 27 F CB 0.472 39.441 39.000 -0.051 0.000 1.323 27 F HN 0.015 nan 8.300 nan 0.000 0.457 28 T N 3.239 117.993 114.554 0.333 0.000 2.776 28 T HA 0.115 4.464 4.350 -0.000 0.000 0.292 28 T C 0.661 175.556 174.700 0.325 0.000 0.921 28 T CA -0.019 62.205 62.100 0.207 0.000 1.038 28 T CB -0.228 68.749 68.868 0.181 0.000 0.910 28 T HN 0.585 nan 8.240 nan 0.000 0.536 29 F N 3.682 123.549 119.950 -0.139 0.000 2.120 29 F HA -0.201 4.326 4.527 -0.000 0.000 0.300 29 F C 2.369 178.275 175.800 0.176 0.000 1.095 29 F CA 1.915 59.870 58.000 -0.074 0.000 1.249 29 F CB -0.397 38.451 39.000 -0.253 0.000 0.995 29 F HN 0.556 nan 8.300 nan 0.000 0.480 30 S N -1.084 114.695 115.700 0.131 0.000 2.603 30 S HA -0.079 4.391 4.470 -0.000 0.000 0.229 30 S C 1.201 175.860 174.600 0.099 0.000 0.972 30 S CA 0.801 59.036 58.200 0.058 0.000 0.935 30 S CB -1.000 62.266 63.200 0.109 0.000 0.769 30 S HN 0.598 nan 8.310 nan 0.000 0.536 31 N N -0.448 118.274 118.700 0.037 0.000 2.299 31 N HA 0.195 4.935 4.740 -0.000 0.000 0.187 31 N C -1.023 174.201 175.510 -0.477 0.000 1.099 31 N CA 0.113 53.010 53.050 -0.256 0.000 0.867 31 N CB 0.308 38.560 38.487 -0.391 0.000 0.974 31 N HN 0.381 nan 8.380 nan 0.000 0.477 32 Y N -0.131 120.148 120.300 -0.035 0.000 2.462 32 Y HA 0.459 5.009 4.550 -0.000 0.000 0.346 32 Y C 0.765 176.576 175.900 -0.148 0.000 0.976 32 Y CA -1.222 56.825 58.100 -0.088 0.000 1.044 32 Y CB 1.462 39.915 38.460 -0.011 0.000 1.230 32 Y HN -0.182 nan 8.280 nan 0.000 0.455 33 G N 2.962 111.718 108.800 -0.073 0.000 2.594 33 G HA2 0.443 4.403 3.960 -0.000 0.000 0.243 33 G HA3 0.443 4.403 3.960 -0.000 0.000 0.243 33 G C -0.590 174.193 174.900 -0.196 0.000 1.229 33 G CA -0.412 44.547 45.100 -0.235 0.000 0.843 33 G HN 0.359 nan 8.290 nan 0.000 0.578 34 M N 0.759 120.195 119.600 -0.274 0.000 2.501 34 M HA 0.424 4.903 4.480 -0.000 0.000 0.293 34 M C -0.754 175.387 176.300 -0.265 0.000 1.192 34 M CA -0.594 54.600 55.300 -0.176 0.000 0.886 34 M CB 2.326 34.866 32.600 -0.099 0.000 1.710 34 M HN 0.615 nan 8.290 nan 0.000 0.457 35 H N -0.553 118.451 119.070 -0.110 0.000 2.894 35 H HA 0.469 5.024 4.556 -0.000 0.000 0.368 35 H C -1.603 173.570 175.328 -0.258 0.000 1.181 35 H CA -0.407 55.623 56.048 -0.029 0.000 1.146 35 H CB 2.073 31.973 29.762 0.230 0.000 1.839 35 H HN 0.659 nan 8.280 nan 0.000 0.557 36 W N 0.936 122.318 121.300 0.137 0.000 2.587 36 W HA 0.510 5.170 4.660 -0.000 0.000 0.324 36 W C -0.743 175.767 176.519 -0.016 0.000 1.040 36 W CA -0.494 56.904 57.345 0.089 0.000 1.222 36 W CB 1.741 31.284 29.460 0.138 0.000 1.381 36 W HN 0.119 nan 8.180 nan 0.000 0.483 37 V N 4.106 124.143 119.914 0.205 0.000 2.735 37 V HA 0.633 4.753 4.120 -0.000 0.000 0.310 37 V C -0.193 176.042 176.094 0.236 0.000 1.061 37 V CA -1.279 61.081 62.300 0.099 0.000 0.913 37 V CB 1.852 33.607 31.823 -0.113 0.000 1.005 37 V HN 0.604 nan 8.190 nan 0.000 0.428 38 R N 2.966 123.523 120.500 0.095 0.000 2.888 38 R HA 0.826 5.166 4.340 -0.000 0.000 0.266 38 R C -1.118 175.182 176.300 0.000 0.000 1.020 38 R CA -0.957 55.069 56.100 -0.122 0.000 0.963 38 R CB 2.306 32.259 30.300 -0.577 0.000 1.197 38 R HN 0.632 nan 8.270 nan 0.000 0.481 39 Q N 1.574 121.346 119.800 -0.046 0.000 2.294 39 Q HA 0.458 4.798 4.340 -0.000 0.000 0.264 39 Q C -1.409 174.580 176.000 -0.017 0.000 0.992 39 Q CA -0.549 55.280 55.803 0.043 0.000 0.747 39 Q CB 2.148 31.000 28.738 0.189 0.000 1.262 39 Q HN 0.842 nan 8.270 nan 0.000 0.452 40 A N 4.926 127.740 122.820 -0.009 0.000 2.407 40 A HA 0.476 4.796 4.320 -0.000 0.000 0.248 40 A C -2.307 175.292 177.584 0.025 0.000 1.082 40 A CA -1.072 50.965 52.037 -0.001 0.000 0.785 40 A CB -0.150 18.855 19.000 0.008 0.000 1.020 40 A HN 0.587 nan 8.150 nan 0.000 0.489 41 P HA 0.188 nan 4.420 nan 0.000 0.262 41 P C 1.096 178.429 177.300 0.054 0.000 1.182 41 P CA 1.908 65.041 63.100 0.056 0.000 0.761 41 P CB 0.481 32.225 31.700 0.074 0.000 0.795 42 G N 2.002 110.837 108.800 0.058 0.000 2.220 42 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.269 42 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.269 42 G C 0.325 175.251 174.900 0.044 0.000 0.977 42 G CA 0.491 45.623 45.100 0.053 0.000 0.634 42 G HN 0.539 nan 8.290 nan 0.000 0.539 43 K N -0.239 120.187 120.400 0.042 0.000 2.502 43 K HA 0.648 4.968 4.320 -0.000 0.000 0.256 43 K C 1.208 177.833 176.600 0.041 0.000 1.053 43 K CA -0.458 55.852 56.287 0.038 0.000 1.002 43 K CB 0.712 33.232 32.500 0.034 0.000 1.384 43 K HN 0.228 nan 8.250 nan 0.000 0.537 44 G N 0.128 108.953 108.800 0.041 0.000 2.543 44 G HA2 0.453 4.413 3.960 -0.000 0.000 0.267 44 G HA3 0.453 4.413 3.960 -0.000 0.000 0.267 44 G C -0.688 174.250 174.900 0.062 0.000 1.406 44 G CA -0.779 44.348 45.100 0.045 0.000 1.048 44 G HN 0.270 nan 8.290 nan 0.000 0.548 45 L N -0.306 120.961 121.223 0.073 0.000 2.343 45 L HA 0.552 4.892 4.340 -0.000 0.000 0.275 45 L C 0.057 177.000 176.870 0.121 0.000 1.056 45 L CA -0.415 54.490 54.840 0.107 0.000 0.804 45 L CB 1.711 43.839 42.059 0.115 0.000 1.203 45 L HN 0.532 nan 8.230 nan 0.000 0.440 46 E N 1.534 121.813 120.200 0.131 0.000 2.274 46 E HA 0.133 4.482 4.350 -0.000 0.000 0.269 46 E C -1.702 175.012 176.600 0.190 0.000 0.891 46 E CA -0.756 55.736 56.400 0.153 0.000 0.784 46 E CB 1.496 31.255 29.700 0.098 0.000 1.225 46 E HN 0.485 nan 8.360 nan 0.000 0.412 47 W N 5.436 126.785 121.300 0.083 0.000 2.190 47 W HA 0.213 4.873 4.660 -0.000 0.000 0.330 47 W C -0.371 176.247 176.519 0.165 0.000 1.299 47 W CA 0.059 57.461 57.345 0.094 0.000 1.215 47 W CB 1.030 30.601 29.460 0.185 0.000 1.147 47 W HN 0.375 nan 8.180 nan 0.000 0.563 48 V N 4.094 123.606 119.914 -0.670 0.000 2.911 48 V HA 0.517 4.637 4.120 -0.000 0.000 0.237 48 V C 0.599 176.152 176.094 -0.901 0.000 1.156 48 V CA 0.789 62.785 62.300 -0.507 0.000 1.180 48 V CB -0.352 31.482 31.823 0.019 0.000 0.932 48 V HN 0.770 nan 8.190 nan 0.000 0.483 49 A N -0.828 121.396 122.820 -0.993 0.000 2.583 49 A HA 0.719 5.039 4.320 -0.000 0.000 0.292 49 A C -1.967 175.610 177.584 -0.011 0.000 1.045 49 A CA -0.121 51.601 52.037 -0.524 0.000 0.672 49 A CB 1.841 20.763 19.000 -0.129 0.000 1.283 49 A HN 0.368 nan 8.150 nan 0.000 0.419 50 V N 1.379 121.319 119.914 0.042 0.000 2.888 50 V HA 0.804 4.924 4.120 -0.000 0.000 0.309 50 V C -1.459 174.538 176.094 -0.161 0.000 1.114 50 V CA -0.527 61.712 62.300 -0.102 0.000 0.940 50 V CB 1.717 33.364 31.823 -0.293 0.000 1.021 50 V HN 1.196 nan 8.190 nan 0.000 0.426 51 I N 6.002 126.480 120.570 -0.154 0.000 2.436 51 I HA 0.460 4.630 4.170 -0.000 0.000 0.289 51 I C -0.189 175.916 176.117 -0.020 0.000 1.010 51 I CA -0.444 60.818 61.300 -0.063 0.000 1.098 51 I CB 1.156 39.149 38.000 -0.012 0.000 1.266 51 I HN 0.793 nan 8.210 nan 0.000 0.434 52 W N 6.859 128.005 121.300 -0.257 0.000 2.253 52 W HA -0.142 4.518 4.660 -0.000 0.000 0.348 52 W C 0.941 177.333 176.519 -0.211 0.000 1.267 52 W CA 0.011 57.236 57.345 -0.200 0.000 1.298 52 W CB 0.330 29.647 29.460 -0.238 0.000 1.181 52 W HN 0.747 nan 8.180 nan 0.000 0.585 53 Y N 1.168 121.385 120.300 -0.139 0.000 2.241 53 Y HA -0.349 4.201 4.550 -0.000 0.000 0.286 53 Y C 1.683 177.540 175.900 -0.071 0.000 1.166 53 Y CA 2.165 60.170 58.100 -0.158 0.000 1.203 53 Y CB -0.897 37.443 38.460 -0.200 0.000 0.977 53 Y HN 0.309 nan 8.280 nan 0.000 0.529 54 N N -0.059 118.144 118.700 -0.829 0.000 2.230 54 N HA 0.174 4.913 4.740 -0.000 0.000 0.202 54 N C 1.353 176.725 175.510 -0.231 0.000 1.119 54 N CA 0.371 53.116 53.050 -0.507 0.000 0.851 54 N CB 0.089 38.171 38.487 -0.675 0.000 0.990 54 N HN 0.609 nan 8.380 nan 0.000 0.497 55 G N 0.301 109.007 108.800 -0.157 0.000 2.160 55 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.251 55 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.251 55 G C 0.869 175.719 174.900 -0.084 0.000 1.008 55 G CA 0.776 45.835 45.100 -0.068 0.000 0.724 55 G HN 0.692 nan 8.290 nan 0.000 0.514 56 S N -0.788 114.832 115.700 -0.132 0.000 2.496 56 S HA 0.298 4.768 4.470 -0.000 0.000 0.224 56 S C 1.024 175.501 174.600 -0.205 0.000 0.996 56 S CA 0.971 59.075 58.200 -0.159 0.000 0.927 56 S CB 0.126 63.211 63.200 -0.192 0.000 0.774 56 S HN 1.380 nan 8.310 nan 0.000 0.524 57 R N -0.115 120.232 120.500 -0.256 0.000 2.716 57 R HA 0.594 4.934 4.340 -0.000 0.000 0.271 57 R C -1.634 174.493 176.300 -0.287 0.000 1.028 57 R CA -0.595 55.321 56.100 -0.307 0.000 0.883 57 R CB 0.883 30.853 30.300 -0.550 0.000 1.250 57 R HN 0.158 nan 8.270 nan 0.000 0.465 58 T N -1.397 112.996 114.554 -0.268 0.000 2.900 58 T HA 0.659 5.009 4.350 -0.000 0.000 0.303 58 T C -1.380 173.196 174.700 -0.206 0.000 1.142 58 T CA -0.676 61.257 62.100 -0.278 0.000 1.007 58 T CB 1.502 70.265 68.868 -0.175 0.000 1.156 58 T HN 0.440 nan 8.240 nan 0.000 0.490 59 Y N -0.235 119.984 120.300 -0.135 0.000 2.524 59 Y HA 0.706 5.256 4.550 -0.000 0.000 0.347 59 Y C -1.131 174.703 175.900 -0.110 0.000 1.005 59 Y CA -2.054 56.095 58.100 0.082 0.000 1.025 59 Y CB 1.721 40.419 38.460 0.398 0.000 1.275 59 Y HN 0.770 nan 8.280 nan 0.000 0.460 60 Y N -0.283 120.256 120.300 0.399 0.000 2.499 60 Y HA 0.651 5.201 4.550 -0.000 0.000 0.347 60 Y C 0.695 176.645 175.900 0.082 0.000 0.987 60 Y CA -1.374 56.782 58.100 0.092 0.000 1.044 60 Y CB 2.015 40.515 38.460 0.066 0.000 1.245 60 Y HN 0.759 nan 8.280 nan 0.000 0.461 61 G N 1.089 109.865 108.800 -0.041 0.000 2.527 61 G HA2 0.022 3.982 3.960 -0.000 0.000 0.248 61 G HA3 0.022 3.982 3.960 -0.000 0.000 0.248 61 G C 0.409 175.379 174.900 0.117 0.000 1.231 61 G CA -0.339 44.836 45.100 0.125 0.000 0.838 61 G HN 0.830 nan 8.290 nan 0.000 0.570 62 D N 0.778 121.264 120.400 0.143 0.000 2.218 62 D HA -0.112 4.528 4.640 -0.000 0.000 0.204 62 D C 2.335 178.636 176.300 0.001 0.000 0.976 62 D CA 1.291 55.336 54.000 0.075 0.000 0.853 62 D CB 0.260 41.111 40.800 0.086 0.000 0.939 62 D HN 0.335 nan 8.370 nan 0.000 0.481 63 S N 0.004 115.688 115.700 -0.028 0.000 2.481 63 S HA -0.065 4.405 4.470 -0.000 0.000 0.231 63 S C 2.027 176.499 174.600 -0.213 0.000 0.996 63 S CA 0.492 58.639 58.200 -0.089 0.000 0.942 63 S CB 0.413 63.569 63.200 -0.074 0.000 0.768 63 S HN 0.314 nan 8.310 nan 0.000 0.520 64 V N -0.965 118.781 119.914 -0.280 0.000 3.502 64 V HA 0.285 4.405 4.120 -0.000 0.000 0.288 64 V C 0.280 176.149 176.094 -0.374 0.000 1.461 64 V CA -0.654 61.305 62.300 -0.568 0.000 1.029 64 V CB -0.572 30.721 31.823 -0.884 0.000 0.843 64 V HN 0.354 nan 8.190 nan 0.000 0.438 65 K N 1.778 122.066 120.400 -0.187 0.000 2.484 65 K HA 0.459 4.779 4.320 -0.000 0.000 0.280 65 K C 1.134 177.625 176.600 -0.182 0.000 1.013 65 K CA 0.824 57.016 56.287 -0.159 0.000 1.029 65 K CB 0.389 32.881 32.500 -0.014 0.000 0.902 65 K HN 0.845 nan 8.250 nan 0.000 0.481 66 G N 3.133 111.780 108.800 -0.254 0.000 2.268 66 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.240 66 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.240 66 G C 1.049 175.866 174.900 -0.137 0.000 1.010 66 G CA 0.342 45.341 45.100 -0.168 0.000 0.618 66 G HN 0.692 nan 8.290 nan 0.000 0.516 67 R N -1.151 119.272 120.500 -0.128 0.000 2.221 67 R HA 0.383 4.723 4.340 -0.000 0.000 0.195 67 R C 0.204 176.640 176.300 0.227 0.000 0.956 67 R CA 0.282 56.398 56.100 0.028 0.000 1.064 67 R CB 0.314 30.648 30.300 0.058 0.000 1.049 67 R HN 0.268 nan 8.270 nan 0.000 0.534 68 F N 0.660 120.480 119.950 -0.217 0.000 2.458 68 F HA 0.410 4.937 4.527 -0.000 0.000 0.330 68 F C 0.179 175.850 175.800 -0.215 0.000 1.082 68 F CA -1.202 56.694 58.000 -0.173 0.000 0.995 68 F CB 1.981 40.925 39.000 -0.092 0.000 1.170 68 F HN -0.317 nan 8.300 nan 0.000 0.478 69 T N 4.195 118.810 114.554 0.102 0.000 2.890 69 T HA 0.446 4.796 4.350 -0.000 0.000 0.295 69 T C -0.527 174.311 174.700 0.231 0.000 0.993 69 T CA -0.374 61.822 62.100 0.160 0.000 0.979 69 T CB 1.232 70.129 68.868 0.049 0.000 0.967 69 T HN 0.504 nan 8.240 nan 0.000 0.441 70 I N 3.601 124.406 120.570 0.393 0.000 2.428 70 I HA 0.707 4.877 4.170 -0.000 0.000 0.296 70 I C -0.023 176.249 176.117 0.259 0.000 0.985 70 I CA 0.034 61.515 61.300 0.301 0.000 1.260 70 I CB 0.858 39.034 38.000 0.293 0.000 1.389 70 I HN 0.802 nan 8.210 nan 0.000 0.484 71 S N 6.793 122.670 115.700 0.295 0.000 2.656 71 S HA 0.742 5.212 4.470 -0.000 0.000 0.273 71 S C -1.024 173.776 174.600 0.334 0.000 1.168 71 S CA -1.068 57.289 58.200 0.262 0.000 0.817 71 S CB 2.100 65.430 63.200 0.218 0.000 1.146 71 S HN 0.884 nan 8.310 nan 0.000 0.475 72 R N -0.229 120.443 120.500 0.286 0.000 2.774 72 R HA 0.701 5.041 4.340 -0.000 0.000 0.272 72 R C -2.237 174.244 176.300 0.301 0.000 1.000 72 R CA -0.720 55.565 56.100 0.308 0.000 0.906 72 R CB 1.478 31.919 30.300 0.236 0.000 1.227 72 R HN 0.577 nan 8.270 nan 0.000 0.468 73 D N 0.893 121.480 120.400 0.312 0.000 2.446 73 D HA 0.234 4.874 4.640 -0.000 0.000 0.251 73 D C -0.388 176.058 176.300 0.243 0.000 1.137 73 D CA -0.478 53.669 54.000 0.246 0.000 0.890 73 D CB 0.950 41.899 40.800 0.250 0.000 1.071 73 D HN 0.710 nan 8.370 nan 0.000 0.528 74 N N 0.552 119.398 118.700 0.243 0.000 2.453 74 N HA -0.141 4.598 4.740 -0.000 0.000 0.183 74 N C 1.559 177.169 175.510 0.166 0.000 1.041 74 N CA 0.723 53.937 53.050 0.273 0.000 0.900 74 N CB 0.344 38.931 38.487 0.168 0.000 0.961 74 N HN 0.325 nan 8.380 nan 0.000 0.443 75 S N -0.011 115.752 115.700 0.105 0.000 2.527 75 S HA 0.081 4.551 4.470 -0.000 0.000 0.222 75 S C 1.377 175.990 174.600 0.022 0.000 0.985 75 S CA 0.535 58.770 58.200 0.059 0.000 0.921 75 S CB 0.227 63.457 63.200 0.050 0.000 0.772 75 S HN 0.135 nan 8.310 nan 0.000 0.529 76 K N 0.502 120.905 120.400 0.006 0.000 2.413 76 K HA 0.357 4.677 4.320 -0.000 0.000 0.204 76 K C -0.271 176.206 176.600 -0.205 0.000 1.041 76 K CA -0.356 55.894 56.287 -0.062 0.000 1.082 76 K CB 0.304 32.791 32.500 -0.022 0.000 0.871 76 K HN 0.150 nan 8.250 nan 0.000 0.535 77 R N 0.533 120.856 120.500 -0.294 0.000 3.416 77 R HA -0.139 4.201 4.340 -0.000 0.000 0.263 77 R C -0.993 174.588 176.300 -1.197 0.000 1.053 77 R CA 0.881 56.459 56.100 -0.870 0.000 0.705 77 R CB -2.457 27.467 30.300 -0.626 0.000 1.124 77 R HN 0.066 nan 8.270 nan 0.000 0.444 78 T N 0.445 114.527 114.554 -0.786 0.000 2.861 78 T HA 0.547 4.897 4.350 -0.000 0.000 0.287 78 T C -0.652 173.856 174.700 -0.319 0.000 1.003 78 T CA -0.770 60.981 62.100 -0.581 0.000 0.977 78 T CB 2.047 70.621 68.868 -0.491 0.000 0.996 78 T HN 0.165 nan 8.240 nan 0.000 0.448 79 L N 3.392 124.496 121.223 -0.199 0.000 2.325 79 L HA 0.745 5.085 4.340 -0.000 0.000 0.278 79 L C -1.751 175.102 176.870 -0.028 0.000 1.023 79 L CA -0.461 54.423 54.840 0.074 0.000 0.811 79 L CB 0.743 42.905 42.059 0.173 0.000 1.249 79 L HN 0.613 nan 8.230 nan 0.000 0.431 80 Y N 4.315 124.847 120.300 0.387 0.000 2.570 80 Y HA 0.715 5.265 4.550 -0.000 0.000 0.345 80 Y C -0.296 175.746 175.900 0.238 0.000 1.014 80 Y CA -0.759 57.515 58.100 0.290 0.000 1.063 80 Y CB 2.095 40.633 38.460 0.130 0.000 1.272 80 Y HN 0.571 nan 8.280 nan 0.000 0.477 81 M N 2.580 122.216 119.600 0.061 0.000 2.183 81 M HA 0.274 4.754 4.480 -0.000 0.000 0.277 81 M C -1.645 174.460 176.300 -0.325 0.000 0.995 81 M CA -0.450 54.684 55.300 -0.276 0.000 0.969 81 M CB 1.592 33.600 32.600 -0.987 0.000 1.659 81 M HN 0.740 nan 8.290 nan 0.000 0.462 82 Q N 5.659 125.331 119.800 -0.213 0.000 2.314 82 Q HA 0.431 4.771 4.340 -0.000 0.000 0.257 82 Q C -1.511 174.264 176.000 -0.375 0.000 0.975 82 Q CA -0.110 55.546 55.803 -0.244 0.000 0.933 82 Q CB 0.956 29.611 28.738 -0.137 0.000 1.195 82 Q HN 0.781 nan 8.270 nan 0.000 0.426 83 M N 4.407 123.678 119.600 -0.549 0.000 2.066 83 M HA 0.392 4.872 4.480 -0.000 0.000 0.340 83 M C -0.682 175.395 176.300 -0.373 0.000 1.053 83 M CA -0.556 54.232 55.300 -0.853 0.000 0.983 83 M CB 1.008 32.866 32.600 -1.237 0.000 1.520 83 M HN 0.488 nan 8.290 nan 0.000 0.428 84 N N 0.664 119.288 118.700 -0.126 0.000 2.471 84 N HA 0.389 5.128 4.740 -0.000 0.000 0.288 84 N C -0.183 175.351 175.510 0.041 0.000 1.220 84 N CA -0.356 52.666 53.050 -0.047 0.000 0.893 84 N CB 1.673 40.143 38.487 -0.028 0.000 1.256 84 N HN 0.646 nan 8.380 nan 0.000 0.534 85 S N -0.173 115.534 115.700 0.011 0.000 3.550 85 S HA -0.175 4.294 4.470 -0.000 0.000 0.372 85 S C 0.263 174.895 174.600 0.054 0.000 0.966 85 S CA 0.140 58.354 58.200 0.023 0.000 1.229 85 S CB -1.682 61.531 63.200 0.021 0.000 0.917 85 S HN 0.384 nan 8.310 nan 0.000 0.496 86 L N 1.023 122.268 121.223 0.038 0.000 2.490 86 L HA 0.217 4.557 4.340 -0.000 0.000 0.274 86 L C 1.139 178.031 176.870 0.037 0.000 1.201 86 L CA 0.536 55.413 54.840 0.060 0.000 0.869 86 L CB 0.292 42.349 42.059 -0.004 0.000 1.123 86 L HN 0.343 nan 8.230 nan 0.000 0.484 87 R N 0.266 120.798 120.500 0.055 0.000 2.832 87 R HA 0.293 4.633 4.340 -0.000 0.000 0.271 87 R C 1.125 177.433 176.300 0.013 0.000 0.996 87 R CA -0.285 55.827 56.100 0.019 0.000 0.977 87 R CB 1.465 31.774 30.300 0.017 0.000 1.168 87 R HN 0.722 nan 8.270 nan 0.000 0.482 88 T N -1.705 112.838 114.554 -0.019 0.000 2.788 88 T HA -0.174 4.175 4.350 -0.000 0.000 0.268 88 T C 1.291 175.984 174.700 -0.010 0.000 1.044 88 T CA 1.360 63.438 62.100 -0.037 0.000 1.139 88 T CB -0.176 68.650 68.868 -0.071 0.000 0.867 88 T HN 0.736 nan 8.240 nan 0.000 0.454 89 E N 1.564 121.765 120.200 0.001 0.000 2.515 89 E HA -0.112 4.238 4.350 -0.000 0.000 0.201 89 E C 0.531 177.164 176.600 0.056 0.000 1.071 89 E CA 0.639 57.048 56.400 0.015 0.000 0.880 89 E CB -0.334 29.369 29.700 0.004 0.000 0.828 89 E HN 0.504 nan 8.360 nan 0.000 0.540 90 D N 1.386 121.847 120.400 0.102 0.000 2.339 90 D HA 0.016 4.656 4.640 -0.000 0.000 0.217 90 D C -0.110 176.334 176.300 0.241 0.000 1.050 90 D CA 0.263 54.394 54.000 0.218 0.000 0.856 90 D CB 0.235 41.221 40.800 0.311 0.000 0.922 90 D HN 0.031 nan 8.370 nan 0.000 0.518 91 T N 1.504 116.137 114.554 0.131 0.000 2.867 91 T HA 0.417 4.766 4.350 -0.000 0.000 0.297 91 T C 0.226 174.980 174.700 0.091 0.000 0.989 91 T CA 0.135 62.306 62.100 0.118 0.000 1.159 91 T CB 0.808 69.707 68.868 0.053 0.000 0.928 91 T HN 0.171 nan 8.240 nan 0.000 0.538 92 A N 3.060 125.939 122.820 0.097 0.000 2.489 92 A HA 0.545 4.865 4.320 -0.000 0.000 0.293 92 A C -1.088 176.457 177.584 -0.064 0.000 1.004 92 A CA -0.817 51.184 52.037 -0.061 0.000 0.626 92 A CB 0.657 19.474 19.000 -0.305 0.000 1.345 92 A HN 0.565 nan 8.150 nan 0.000 0.447 93 V N 1.201 121.025 119.914 -0.149 0.000 2.498 93 V HA 0.397 4.517 4.120 -0.000 0.000 0.279 93 V C -0.961 174.910 176.094 -0.372 0.000 1.048 93 V CA 0.176 62.360 62.300 -0.194 0.000 0.967 93 V CB 0.573 32.234 31.823 -0.271 0.000 0.988 93 V HN 0.649 nan 8.190 nan 0.000 0.473 94 Y N 4.395 124.616 120.300 -0.130 0.000 2.328 94 Y HA 0.541 5.091 4.550 -0.000 0.000 0.337 94 Y C -0.358 175.589 175.900 0.080 0.000 1.008 94 Y CA -0.460 57.676 58.100 0.060 0.000 1.129 94 Y CB 1.189 39.706 38.460 0.095 0.000 1.185 94 Y HN 0.521 nan 8.280 nan 0.000 0.476 95 Y N 2.259 122.821 120.300 0.435 0.000 2.352 95 Y HA 0.447 4.997 4.550 -0.000 0.000 0.339 95 Y C 0.249 176.208 175.900 0.099 0.000 0.992 95 Y CA -1.475 56.811 58.100 0.311 0.000 1.100 95 Y CB 1.038 39.711 38.460 0.355 0.000 1.192 95 Y HN 0.701 nan 8.280 nan 0.000 0.458 96 c N 1.276 119.828 118.600 -0.080 0.000 2.405 96 c HA 0.994 5.564 4.570 -0.000 0.000 0.365 96 c C 0.135 174.063 174.090 -0.270 0.000 1.233 96 c CA -0.657 55.329 56.329 -0.571 0.000 2.230 96 c CB -0.112 41.785 42.510 -1.020 0.000 2.443 96 c HN 1.002 nan 8.230 nan 0.000 0.556 97 A N 3.144 125.774 122.820 -0.316 0.000 2.515 97 A HA 0.828 5.148 4.320 -0.000 0.000 0.298 97 A C -0.632 176.894 177.584 -0.097 0.000 1.059 97 A CA -0.727 51.109 52.037 -0.335 0.000 0.698 97 A CB 1.174 19.675 19.000 -0.831 0.000 1.289 97 A HN 1.066 nan 8.150 nan 0.000 0.404 98 R N 1.016 121.465 120.500 -0.084 0.000 2.486 98 R HA 0.374 4.714 4.340 -0.000 0.000 0.286 98 R C -1.353 174.938 176.300 -0.016 0.000 0.999 98 R CA -0.454 55.609 56.100 -0.061 0.000 0.993 98 R CB 0.964 31.107 30.300 -0.260 0.000 1.084 98 R HN 0.770 nan 8.270 nan 0.000 0.487 99 D N 4.535 124.958 120.400 0.039 0.000 2.233 99 D HA 0.186 4.825 4.640 -0.000 0.000 0.240 99 D C -1.617 174.704 176.300 0.035 0.000 1.074 99 D CA -2.195 51.822 54.000 0.027 0.000 0.838 99 D CB 2.025 42.884 40.800 0.099 0.000 1.124 99 D HN 0.354 nan 8.370 nan 0.000 0.475 100 P HA -0.044 nan 4.420 nan 0.000 0.220 100 P C -0.339 177.002 177.300 0.067 0.000 1.148 100 P CA 0.950 64.085 63.100 0.058 0.000 0.803 100 P CB 0.369 32.053 31.700 -0.025 0.000 0.782 101 D N -0.809 119.575 120.400 -0.025 0.000 2.266 101 D HA 0.077 4.717 4.640 -0.000 0.000 0.218 101 D C -0.677 175.557 176.300 -0.110 0.000 1.311 101 D CA -0.376 53.570 54.000 -0.091 0.000 0.918 101 D CB -0.441 40.311 40.800 -0.080 0.000 1.530 101 D HN 0.067 nan 8.370 nan 0.000 0.514 102 I N 2.503 122.960 120.570 -0.189 0.000 2.329 102 I HA 0.161 4.331 4.170 -0.000 0.000 0.295 102 I C 0.519 176.541 176.117 -0.157 0.000 1.109 102 I CA -0.148 61.035 61.300 -0.195 0.000 1.297 102 I CB 0.824 38.505 38.000 -0.532 0.000 1.433 102 I HN 0.384 nan 8.210 nan 0.000 0.509 103 L N 4.250 125.439 121.223 -0.057 0.000 1.906 103 L HA 0.044 4.384 4.340 -0.000 0.000 0.169 103 L C 1.777 178.642 176.870 -0.007 0.000 1.261 103 L CA 0.987 55.820 54.840 -0.010 0.000 1.110 103 L CB -0.170 41.864 42.059 -0.041 0.000 2.318 103 L HN 0.548 nan 8.230 nan 0.000 0.489 104 T N 0.305 114.832 114.554 -0.045 0.000 2.558 104 T HA 0.557 4.907 4.350 -0.000 0.000 0.247 104 T C 0.780 175.413 174.700 -0.113 0.000 1.146 104 T CA 0.663 62.723 62.100 -0.067 0.000 1.289 104 T CB -0.723 68.100 68.868 -0.076 0.000 0.905 104 T HN 0.603 nan 8.240 nan 0.000 0.397 105 A N -0.261 122.462 122.820 -0.162 0.000 2.588 105 A HA 0.624 4.944 4.320 -0.000 0.000 0.290 105 A C -1.468 175.977 177.584 -0.231 0.000 1.136 105 A CA -1.055 50.792 52.037 -0.318 0.000 0.681 105 A CB 0.394 19.229 19.000 -0.275 0.000 1.282 105 A HN 0.269 nan 8.150 nan 0.000 0.421 106 F N 1.456 121.277 119.950 -0.215 0.000 2.418 106 F HA 0.633 5.160 4.527 -0.000 0.000 0.341 106 F C 1.256 176.668 175.800 -0.647 0.000 1.120 106 F CA -0.039 57.753 58.000 -0.347 0.000 1.232 106 F CB 1.174 39.979 39.000 -0.326 0.000 1.175 106 F HN 0.780 nan 8.300 nan 0.000 0.569 107 S N 0.653 115.920 115.700 -0.721 0.000 2.615 107 S HA 0.780 5.250 4.470 -0.000 0.000 0.269 107 S C -1.576 172.327 174.600 -1.161 0.000 1.161 107 S CA -0.973 56.630 58.200 -0.995 0.000 0.817 107 S CB 1.447 64.411 63.200 -0.394 0.000 1.131 107 S HN 0.212 nan 8.310 nan 0.000 0.467 108 F N 2.131 122.007 119.950 -0.123 0.000 2.552 108 F HA 0.357 4.884 4.527 -0.000 0.000 0.369 108 F C 0.748 176.470 175.800 -0.130 0.000 1.112 108 F CA -1.084 56.752 58.000 -0.274 0.000 1.129 108 F CB 1.297 39.961 39.000 -0.560 0.000 1.360 108 F HN 0.762 nan 8.300 nan 0.000 0.473 109 D N 0.190 120.520 120.400 -0.117 0.000 2.333 109 D HA -0.053 4.587 4.640 -0.000 0.000 0.208 109 D C -0.264 175.770 176.300 -0.444 0.000 0.984 109 D CA 0.784 54.641 54.000 -0.239 0.000 0.873 109 D CB 0.016 40.615 40.800 -0.335 0.000 0.935 109 D HN 0.277 nan 8.370 nan 0.000 0.521 110 Y N -1.160 119.142 120.300 0.002 0.000 2.421 110 Y HA 0.434 4.984 4.550 -0.000 0.000 0.339 110 Y C -1.117 174.812 175.900 0.048 0.000 0.996 110 Y CA -1.246 56.887 58.100 0.056 0.000 1.046 110 Y CB 1.426 39.812 38.460 -0.124 0.000 1.226 110 Y HN -0.224 nan 8.280 nan 0.000 0.445 111 W N 1.427 122.799 121.300 0.119 0.000 2.736 111 W HA 0.707 5.367 4.660 -0.000 0.000 0.335 111 W C 0.469 177.050 176.519 0.102 0.000 1.059 111 W CA -1.139 56.242 57.345 0.059 0.000 1.226 111 W CB 1.564 30.983 29.460 -0.067 0.000 1.416 111 W HN 0.705 nan 8.180 nan 0.000 0.505 112 G N 1.278 110.280 108.800 0.337 0.000 2.611 112 G HA2 0.168 4.128 3.960 -0.000 0.000 0.273 112 G HA3 0.168 4.128 3.960 -0.000 0.000 0.273 112 G C 0.730 175.857 174.900 0.379 0.000 1.305 112 G CA -0.219 45.051 45.100 0.283 0.000 1.010 112 G HN 0.520 nan 8.290 nan 0.000 0.509 113 Q N -0.563 119.410 119.800 0.288 0.000 2.331 113 Q HA 0.257 4.597 4.340 -0.000 0.000 0.203 113 Q C 0.831 177.017 176.000 0.310 0.000 0.944 113 Q CA 1.191 57.160 55.803 0.276 0.000 0.892 113 Q CB -0.148 28.689 28.738 0.165 0.000 0.983 113 Q HN 1.867 nan 8.270 nan 0.000 0.482 114 G N 0.344 109.273 108.800 0.215 0.000 2.784 114 G HA2 -0.053 3.907 3.960 -0.000 0.000 0.686 114 G HA3 -0.053 3.907 3.960 -0.000 0.000 0.686 114 G C -1.520 173.368 174.900 -0.021 0.000 1.156 114 G CA -0.252 44.760 45.100 -0.146 0.000 0.757 114 G HN 0.525 nan 8.290 nan 0.000 0.642 115 V N 3.638 123.555 119.914 0.006 0.000 2.638 115 V HA 0.788 4.908 4.120 -0.000 0.000 0.306 115 V C -0.027 176.112 176.094 0.075 0.000 1.052 115 V CA -0.896 61.444 62.300 0.065 0.000 0.885 115 V CB 1.562 33.453 31.823 0.113 0.000 0.999 115 V HN 1.525 nan 8.190 nan 0.000 0.424 116 L N 7.306 128.568 121.223 0.065 0.000 2.350 116 L HA 0.707 5.047 4.340 -0.000 0.000 0.275 116 L C -0.669 176.267 176.870 0.110 0.000 1.099 116 L CA 0.442 55.336 54.840 0.091 0.000 0.808 116 L CB 1.632 43.735 42.059 0.073 0.000 1.149 116 L HN 0.508 nan 8.230 nan 0.000 0.442 117 V N 3.905 123.914 119.914 0.159 0.000 2.443 117 V HA 0.480 4.599 4.120 -0.000 0.000 0.293 117 V C -0.380 175.788 176.094 0.124 0.000 1.021 117 V CA -0.481 61.883 62.300 0.106 0.000 0.848 117 V CB 1.840 33.696 31.823 0.055 0.000 0.998 117 V HN 0.880 nan 8.190 nan 0.000 0.424 118 T N 4.431 119.043 114.554 0.098 0.000 2.779 118 T HA 0.577 4.927 4.350 -0.000 0.000 0.280 118 T C -0.371 174.359 174.700 0.050 0.000 0.987 118 T CA -0.444 61.719 62.100 0.106 0.000 0.966 118 T CB 1.654 70.630 68.868 0.181 0.000 0.933 118 T HN 0.308 nan 8.240 nan 0.000 0.442 119 V N 3.042 122.960 119.914 0.005 0.000 2.347 119 V HA 0.733 4.853 4.120 -0.000 0.000 0.280 119 V C 0.059 176.064 176.094 -0.148 0.000 1.021 119 V CA -0.459 61.812 62.300 -0.049 0.000 0.847 119 V CB 1.355 33.165 31.823 -0.020 0.000 0.990 119 V HN 0.919 nan 8.190 nan 0.000 0.444 120 S N 2.279 117.837 115.700 -0.237 0.000 2.541 120 S HA 0.428 4.897 4.470 -0.000 0.000 0.271 120 S C 0.977 175.390 174.600 -0.312 0.000 1.133 120 S CA 0.090 58.033 58.200 -0.428 0.000 0.876 120 S CB 2.221 64.790 63.200 -1.053 0.000 1.105 120 S HN 0.846 nan 8.310 nan 0.000 0.470 121 S N 2.541 118.082 115.700 -0.265 0.000 2.387 121 S HA 0.224 4.694 4.470 -0.000 0.000 0.226 121 S C 0.974 175.494 174.600 -0.135 0.000 1.026 121 S CA 0.484 58.590 58.200 -0.157 0.000 0.972 121 S CB -0.511 62.619 63.200 -0.116 0.000 0.814 121 S HN 1.048 nan 8.310 nan 0.000 0.477 122 A N 1.950 124.652 122.820 -0.196 0.000 2.354 122 A HA 0.618 4.938 4.320 -0.000 0.000 0.269 122 A C 1.340 178.951 177.584 0.045 0.000 1.109 122 A CA -0.074 51.929 52.037 -0.056 0.000 0.800 122 A CB 0.545 19.554 19.000 0.016 0.000 1.045 122 A HN 0.418 nan 8.150 nan 0.000 0.489 123 S N 1.236 117.026 115.700 0.150 0.000 2.355 123 S HA 0.136 4.606 4.470 -0.000 0.000 0.216 123 S C 0.817 175.622 174.600 0.342 0.000 1.037 123 S CA 0.982 59.318 58.200 0.226 0.000 0.955 123 S CB -0.507 62.771 63.200 0.129 0.000 0.877 123 S HN 1.284 nan 8.310 nan 0.000 0.488 124 T N -0.359 114.350 114.554 0.258 0.000 2.900 124 T HA 0.714 5.064 4.350 -0.000 0.000 0.295 124 T C -1.179 173.689 174.700 0.280 0.000 1.044 124 T CA -0.801 61.464 62.100 0.276 0.000 0.995 124 T CB 2.393 71.349 68.868 0.147 0.000 1.072 124 T HN 0.341 nan 8.240 nan 0.000 0.473 125 K N 1.379 121.995 120.400 0.361 0.000 2.619 125 K HA 0.528 4.847 4.320 -0.000 0.000 0.251 125 K C 0.187 176.948 176.600 0.269 0.000 0.987 125 K CA -0.602 55.843 56.287 0.263 0.000 0.844 125 K CB 1.351 33.983 32.500 0.219 0.000 1.237 125 K HN 1.024 nan 8.250 nan 0.000 0.447 126 G N 4.101 113.030 108.800 0.216 0.000 2.544 126 G HA2 0.264 4.224 3.960 -0.000 0.000 0.242 126 G HA3 0.264 4.224 3.960 -0.000 0.000 0.242 126 G C -2.333 172.595 174.900 0.047 0.000 1.247 126 G CA -0.793 44.399 45.100 0.153 0.000 0.840 126 G HN 0.428 nan 8.290 nan 0.000 0.578 127 P HA 0.257 nan 4.420 nan 0.000 0.279 127 P C -0.416 176.858 177.300 -0.045 0.000 1.252 127 P CA -0.452 62.653 63.100 0.008 0.000 0.811 127 P CB 1.470 33.135 31.700 -0.057 0.000 1.035 128 S N 0.301 115.971 115.700 -0.050 0.000 2.525 128 S HA 0.370 4.840 4.470 -0.000 0.000 0.278 128 S C 0.045 174.383 174.600 -0.436 0.000 1.234 128 S CA -0.553 57.504 58.200 -0.238 0.000 1.058 128 S CB 0.573 63.688 63.200 -0.141 0.000 0.983 128 S HN 0.208 nan 8.310 nan 0.000 0.495 129 V N 4.137 123.687 119.914 -0.607 0.000 2.459 129 V HA 0.573 4.693 4.120 -0.000 0.000 0.295 129 V C -1.057 174.596 176.094 -0.735 0.000 1.029 129 V CA -0.590 61.422 62.300 -0.479 0.000 0.874 129 V CB 0.893 32.555 31.823 -0.268 0.000 0.985 129 V HN 0.753 nan 8.190 nan 0.000 0.438 130 F N 5.380 125.336 119.950 0.011 0.000 2.540 130 F HA 0.604 5.131 4.527 -0.000 0.000 0.317 130 F C -2.288 173.530 175.800 0.030 0.000 1.104 130 F CA -2.596 55.415 58.000 0.019 0.000 0.913 130 F CB 2.392 41.406 39.000 0.023 0.000 1.170 130 F HN 0.286 nan 8.300 nan 0.000 0.450 131 P HA 0.295 nan 4.420 nan 0.000 0.279 131 P C -1.097 176.302 177.300 0.165 0.000 1.239 131 P CA -0.193 63.005 63.100 0.164 0.000 0.789 131 P CB 1.507 33.287 31.700 0.134 0.000 0.933 132 L N 2.457 123.775 121.223 0.158 0.000 2.294 132 L HA 0.570 4.909 4.340 -0.000 0.000 0.283 132 L C 0.563 177.486 176.870 0.088 0.000 1.015 132 L CA -0.852 54.054 54.840 0.109 0.000 0.831 132 L CB 1.485 43.601 42.059 0.095 0.000 1.217 132 L HN 0.362 nan 8.230 nan 0.000 0.420 133 A N 5.744 128.603 122.820 0.065 0.000 2.309 133 A HA 0.780 5.100 4.320 -0.000 0.000 0.298 133 A C -2.208 175.388 177.584 0.020 0.000 1.165 133 A CA -1.283 50.782 52.037 0.047 0.000 0.821 133 A CB 0.205 19.234 19.000 0.049 0.000 1.102 133 A HN 0.471 nan 8.150 nan 0.000 0.500 134 P HA 0.171 nan 4.420 nan 0.000 0.272 134 P C 0.095 177.392 177.300 -0.005 0.000 1.223 134 P CA -0.094 63.000 63.100 -0.010 0.000 0.784 134 P CB 0.781 32.466 31.700 -0.026 0.000 0.923 135 S N 0.750 116.445 115.700 -0.009 0.000 2.584 135 S HA 0.035 4.505 4.470 -0.000 0.000 0.270 135 S C 1.629 176.226 174.600 -0.005 0.000 1.346 135 S CA 0.037 58.233 58.200 -0.006 0.000 1.018 135 S CB -0.051 63.144 63.200 -0.009 0.000 0.899 135 S HN 0.597 nan 8.310 nan 0.000 0.542 136 S N 2.116 117.815 115.700 -0.002 0.000 2.359 136 S HA -0.211 4.259 4.470 -0.000 0.000 0.224 136 S C 1.585 176.183 174.600 -0.003 0.000 1.035 136 S CA 1.110 59.309 58.200 -0.001 0.000 1.018 136 S CB -0.709 62.492 63.200 0.002 0.000 0.876 136 S HN 0.764 nan 8.310 nan 0.000 0.448 137 K N 1.315 121.713 120.400 -0.004 0.000 2.113 137 K HA -0.023 4.297 4.320 -0.000 0.000 0.208 137 K C 2.232 178.827 176.600 -0.008 0.000 1.047 137 K CA 1.496 57.780 56.287 -0.005 0.000 0.928 137 K CB -0.433 32.063 32.500 -0.006 0.000 0.716 137 K HN 0.385 nan 8.250 nan 0.000 0.446 138 S N 0.308 116.001 115.700 -0.011 0.000 2.547 138 S HA -0.070 4.400 4.470 -0.000 0.000 0.235 138 S C 1.539 176.128 174.600 -0.018 0.000 0.980 138 S CA 1.466 59.657 58.200 -0.016 0.000 0.941 138 S CB -0.115 63.074 63.200 -0.020 0.000 0.763 138 S HN 0.512 nan 8.310 nan 0.000 0.532 139 T N -1.415 113.131 114.554 -0.014 0.000 3.085 139 T HA 0.145 4.495 4.350 -0.000 0.000 0.264 139 T C 1.404 176.099 174.700 -0.009 0.000 1.019 139 T CA 0.313 62.404 62.100 -0.014 0.000 0.910 139 T CB -0.005 68.857 68.868 -0.011 0.000 1.059 139 T HN 0.298 nan 8.240 nan 0.000 0.542 140 S N 0.284 115.980 115.700 -0.007 0.000 2.555 140 S HA 0.343 4.813 4.470 -0.000 0.000 0.230 140 S C 1.294 175.891 174.600 -0.004 0.000 0.978 140 S CA 0.015 58.212 58.200 -0.004 0.000 0.934 140 S CB -0.327 62.871 63.200 -0.003 0.000 0.766 140 S HN 0.700 nan 8.310 nan 0.000 0.533 141 G N 0.647 109.443 108.800 -0.007 0.000 2.782 141 G HA2 0.528 4.488 3.960 -0.000 0.000 0.201 141 G HA3 0.528 4.488 3.960 -0.000 0.000 0.201 141 G C 0.875 175.771 174.900 -0.007 0.000 1.374 141 G CA -0.258 44.838 45.100 -0.006 0.000 1.039 141 G HN 0.287 nan 8.290 nan 0.000 0.576 142 G N -1.535 107.261 108.800 -0.008 0.000 2.464 142 G HA2 0.305 4.265 3.960 -0.000 0.000 0.217 142 G HA3 0.305 4.265 3.960 -0.000 0.000 0.217 142 G C 0.553 175.445 174.900 -0.014 0.000 1.138 142 G CA 1.242 46.337 45.100 -0.008 0.000 0.793 142 G HN 0.625 nan 8.290 nan 0.000 0.539 143 T N -0.276 114.265 114.554 -0.021 0.000 2.906 143 T HA 0.686 5.036 4.350 -0.000 0.000 0.295 143 T C -0.859 173.813 174.700 -0.046 0.000 1.061 143 T CA -0.056 62.023 62.100 -0.036 0.000 1.000 143 T CB 2.142 70.989 68.868 -0.036 0.000 1.103 143 T HN 0.327 nan 8.240 nan 0.000 0.486 144 A N 1.260 124.037 122.820 -0.072 0.000 2.386 144 A HA 0.883 5.203 4.320 -0.000 0.000 0.311 144 A C -0.596 176.908 177.584 -0.133 0.000 1.068 144 A CA -0.858 51.127 52.037 -0.086 0.000 0.743 144 A CB 1.232 20.182 19.000 -0.084 0.000 1.258 144 A HN 1.064 nan 8.150 nan 0.000 0.429 145 A N 2.150 124.901 122.820 -0.116 0.000 2.276 145 A HA 0.710 5.030 4.320 -0.000 0.000 0.316 145 A C -0.591 176.901 177.584 -0.153 0.000 1.229 145 A CA -0.307 51.645 52.037 -0.143 0.000 0.851 145 A CB 0.124 19.074 19.000 -0.084 0.000 1.165 145 A HN 0.810 nan 8.150 nan 0.000 0.513 146 L N 2.369 123.447 121.223 -0.241 0.000 2.334 146 L HA 0.797 5.137 4.340 -0.000 0.000 0.276 146 L C 0.710 177.527 176.870 -0.089 0.000 1.014 146 L CA -0.496 54.243 54.840 -0.169 0.000 0.815 146 L CB 2.258 44.163 42.059 -0.257 0.000 1.268 146 L HN 0.819 nan 8.230 nan 0.000 0.428 147 G N 0.355 109.233 108.800 0.131 0.000 2.818 147 G HA2 0.657 4.617 3.960 -0.000 0.000 0.286 147 G HA3 0.657 4.617 3.960 -0.000 0.000 0.286 147 G C -1.897 173.251 174.900 0.414 0.000 1.364 147 G CA -0.377 44.901 45.100 0.297 0.000 0.938 147 G HN 0.592 nan 8.290 nan 0.000 0.490 148 c N -0.365 118.446 118.600 0.351 0.000 2.535 148 c HA 0.609 5.179 4.570 -0.000 0.000 0.319 148 c C -0.639 173.539 174.090 0.147 0.000 1.171 148 c CA -0.618 55.816 56.329 0.175 0.000 1.394 148 c CB 0.858 43.364 42.510 -0.008 0.000 1.990 148 c HN 0.746 nan 8.230 nan 0.000 0.466 149 L N 4.872 126.186 121.223 0.152 0.000 2.264 149 L HA 0.716 5.056 4.340 -0.000 0.000 0.289 149 L C -0.610 176.347 176.870 0.146 0.000 1.044 149 L CA 0.215 55.156 54.840 0.168 0.000 0.807 149 L CB 1.146 43.339 42.059 0.223 0.000 1.192 149 L HN 0.491 nan 8.230 nan 0.000 0.425 150 V N 5.984 125.975 119.914 0.127 0.000 2.311 150 V HA 0.432 4.551 4.120 -0.000 0.000 0.275 150 V C 0.052 176.281 176.094 0.224 0.000 1.022 150 V CA -0.645 61.708 62.300 0.088 0.000 0.830 150 V CB 0.820 32.646 31.823 0.005 0.000 1.012 150 V HN 0.756 nan 8.190 nan 0.000 0.452 151 K N 3.193 123.720 120.400 0.213 0.000 2.221 151 K HA 0.416 4.736 4.320 -0.000 0.000 0.258 151 K C -0.716 176.016 176.600 0.220 0.000 0.944 151 K CA -0.508 55.923 56.287 0.241 0.000 0.823 151 K CB 1.018 33.698 32.500 0.299 0.000 1.113 151 K HN 0.667 nan 8.250 nan 0.000 0.431 152 D N 2.457 122.947 120.400 0.150 0.000 2.848 152 D HA -0.217 4.423 4.640 -0.000 0.000 0.245 152 D C -1.146 175.227 176.300 0.122 0.000 1.122 152 D CA 1.184 55.234 54.000 0.083 0.000 0.769 152 D CB -1.443 39.410 40.800 0.089 0.000 1.025 152 D HN 0.497 nan 8.370 nan 0.000 0.423 153 Y N -1.535 118.804 120.300 0.065 0.000 2.598 153 Y HA 0.815 5.365 4.550 -0.000 0.000 0.340 153 Y C -0.947 175.093 175.900 0.233 0.000 1.038 153 Y CA -1.778 56.314 58.100 -0.014 0.000 1.100 153 Y CB 1.505 39.742 38.460 -0.372 0.000 1.281 153 Y HN -0.038 nan 8.280 nan 0.000 0.488 154 F N 3.354 123.428 119.950 0.208 0.000 2.628 154 F HA 0.690 5.217 4.527 -0.000 0.000 0.309 154 F C -2.953 173.107 175.800 0.434 0.000 1.108 154 F CA -2.326 55.849 58.000 0.290 0.000 0.971 154 F CB 2.478 41.569 39.000 0.153 0.000 1.279 154 F HN 0.447 nan 8.300 nan 0.000 0.441 155 P HA 0.216 nan 4.420 nan 0.000 0.317 155 P C -0.925 176.322 177.300 -0.088 0.000 1.307 155 P CA -0.247 62.377 63.100 -0.794 0.000 0.749 155 P CB 1.025 32.225 31.700 -0.834 0.000 1.377 156 E N 0.160 120.197 120.200 -0.271 0.000 2.392 156 E HA 0.227 4.576 4.350 -0.000 0.000 0.259 156 E C -1.713 174.850 176.600 -0.063 0.000 1.108 156 E CA -0.880 55.432 56.400 -0.148 0.000 0.916 156 E CB -0.230 29.264 29.700 -0.344 0.000 0.989 156 E HN 0.443 nan 8.360 nan 0.000 0.432 157 P HA 0.397 nan 4.420 nan 0.000 0.290 157 P C -1.001 176.295 177.300 -0.006 0.000 1.302 157 P CA -0.648 62.440 63.100 -0.020 0.000 0.893 157 P CB 1.458 33.131 31.700 -0.045 0.000 1.272 158 V N -0.177 119.678 119.914 -0.098 0.000 2.656 158 V HA 0.419 4.539 4.120 -0.000 0.000 0.307 158 V C -0.198 175.830 176.094 -0.110 0.000 1.051 158 V CA -0.269 61.922 62.300 -0.182 0.000 0.893 158 V CB 2.229 33.743 31.823 -0.515 0.000 0.999 158 V HN 0.629 nan 8.190 nan 0.000 0.426 159 T N 4.064 118.563 114.554 -0.091 0.000 2.824 159 T HA 0.676 5.026 4.350 -0.000 0.000 0.280 159 T C -0.609 174.043 174.700 -0.079 0.000 0.995 159 T CA -0.415 61.648 62.100 -0.062 0.000 1.009 159 T CB 1.620 70.460 68.868 -0.048 0.000 0.955 159 T HN 0.364 nan 8.240 nan 0.000 0.452 160 V N 3.203 123.084 119.914 -0.054 0.000 2.540 160 V HA 0.748 4.868 4.120 -0.000 0.000 0.302 160 V C -0.016 176.039 176.094 -0.065 0.000 1.035 160 V CA -0.796 61.444 62.300 -0.099 0.000 0.873 160 V CB 1.789 33.568 31.823 -0.073 0.000 0.992 160 V HN 1.096 nan 8.190 nan 0.000 0.428 161 S N 2.520 118.134 115.700 -0.144 0.000 2.632 161 S HA 0.821 5.291 4.470 -0.000 0.000 0.289 161 S C -1.703 172.784 174.600 -0.189 0.000 1.115 161 S CA -0.831 57.348 58.200 -0.035 0.000 0.889 161 S CB 1.885 65.082 63.200 -0.004 0.000 1.116 161 S HN 0.531 nan 8.310 nan 0.000 0.486 162 W N 0.800 122.127 121.300 0.046 0.000 2.656 162 W HA 0.533 5.193 4.660 -0.000 0.000 0.327 162 W C -0.226 176.335 176.519 0.070 0.000 1.041 162 W CA -0.215 57.173 57.345 0.071 0.000 1.229 162 W CB 0.985 30.499 29.460 0.090 0.000 1.397 162 W HN 0.836 nan 8.180 nan 0.000 0.479 163 N N 1.967 120.815 118.700 0.245 0.000 2.714 163 N HA -0.234 4.506 4.740 -0.000 0.000 0.252 163 N C 0.016 175.577 175.510 0.084 0.000 1.014 163 N CA 1.654 54.791 53.050 0.146 0.000 0.735 163 N CB -1.630 36.958 38.487 0.168 0.000 0.924 163 N HN 0.505 nan 8.380 nan 0.000 0.540 164 S N -2.293 113.435 115.700 0.047 0.000 3.559 164 S HA -0.112 4.358 4.470 -0.000 0.000 0.369 164 S C 1.421 176.045 174.600 0.041 0.000 0.987 164 S CA 1.789 60.003 58.200 0.023 0.000 1.187 164 S CB -1.592 61.614 63.200 0.010 0.000 0.914 164 S HN 1.544 nan 8.310 nan 0.000 0.480 165 G N -0.319 108.523 108.800 0.069 0.000 2.205 165 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.261 165 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.261 165 G C 0.981 175.927 174.900 0.077 0.000 0.980 165 G CA 0.916 46.058 45.100 0.070 0.000 0.632 165 G HN 1.739 nan 8.290 nan 0.000 0.533 166 A N -0.471 122.398 122.820 0.082 0.000 1.972 166 A HA 0.454 4.774 4.320 -0.000 0.000 0.219 166 A C 1.290 178.931 177.584 0.096 0.000 1.169 166 A CA 1.323 53.405 52.037 0.075 0.000 0.635 166 A CB -0.050 18.991 19.000 0.068 0.000 0.810 166 A HN 0.810 nan 8.150 nan 0.000 0.446 167 L N -0.795 120.514 121.223 0.144 0.000 2.282 167 L HA 0.395 4.735 4.340 -0.000 0.000 0.288 167 L C 0.831 177.775 176.870 0.124 0.000 1.033 167 L CA -0.437 54.487 54.840 0.140 0.000 0.807 167 L CB 1.982 44.158 42.059 0.195 0.000 1.209 167 L HN 0.172 nan 8.230 nan 0.000 0.423 168 T N -0.806 113.791 114.554 0.073 0.000 3.358 168 T HA 0.059 4.409 4.350 -0.000 0.000 0.263 168 T C 0.557 175.272 174.700 0.025 0.000 0.998 168 T CA -0.073 62.060 62.100 0.055 0.000 1.130 168 T CB 0.499 69.393 68.868 0.042 0.000 1.165 168 T HN 0.476 nan 8.240 nan 0.000 0.426 169 S N 0.893 116.599 115.700 0.010 0.000 2.549 169 S HA 0.454 4.923 4.470 -0.000 0.000 0.283 169 S C 1.348 175.931 174.600 -0.030 0.000 1.320 169 S CA 0.475 58.669 58.200 -0.010 0.000 1.058 169 S CB 0.694 63.889 63.200 -0.009 0.000 0.882 169 S HN 0.873 nan 8.310 nan 0.000 0.498 170 G N 1.472 110.247 108.800 -0.042 0.000 2.194 170 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.236 170 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.236 170 G C 0.006 174.856 174.900 -0.083 0.000 0.987 170 G CA -0.158 44.901 45.100 -0.068 0.000 0.635 170 G HN 0.709 nan 8.290 nan 0.000 0.520 171 V N 1.954 121.839 119.914 -0.048 0.000 2.465 171 V HA 0.643 4.763 4.120 -0.000 0.000 0.279 171 V C 0.102 176.246 176.094 0.084 0.000 1.045 171 V CA -0.569 61.727 62.300 -0.006 0.000 0.938 171 V CB 1.562 33.443 31.823 0.097 0.000 0.986 171 V HN 0.441 nan 8.190 nan 0.000 0.467 172 H N 2.666 121.748 119.070 0.020 0.000 2.906 172 H HA 0.433 4.989 4.556 -0.000 0.000 0.324 172 H C -0.604 174.759 175.328 0.059 0.000 0.973 172 H CA -0.582 55.438 56.048 -0.046 0.000 1.321 172 H CB 1.513 31.184 29.762 -0.152 0.000 1.535 172 H HN 0.610 nan 8.280 nan 0.000 0.518 173 T N 6.585 121.315 114.554 0.292 0.000 2.744 173 T HA 0.265 4.615 4.350 -0.000 0.000 0.291 173 T C 0.099 174.902 174.700 0.172 0.000 0.957 173 T CA -0.248 62.012 62.100 0.267 0.000 1.002 173 T CB -0.146 68.839 68.868 0.196 0.000 0.919 173 T HN 0.231 nan 8.240 nan 0.000 0.468 174 F N 3.628 123.614 119.950 0.059 0.000 2.382 174 F HA 0.373 4.900 4.527 -0.000 0.000 0.331 174 F C -1.595 174.252 175.800 0.077 0.000 1.121 174 F CA -2.370 55.639 58.000 0.015 0.000 1.183 174 F CB -0.120 38.835 39.000 -0.075 0.000 1.207 174 F HN 0.355 nan 8.300 nan 0.000 0.555 175 P HA 0.043 nan 4.420 nan 0.000 0.263 175 P C -0.818 176.601 177.300 0.197 0.000 1.175 175 P CA 0.058 63.260 63.100 0.170 0.000 0.761 175 P CB 0.265 32.052 31.700 0.144 0.000 0.794 176 A N 3.367 126.295 122.820 0.180 0.000 2.406 176 A HA 0.319 4.639 4.320 -0.000 0.000 0.243 176 A C -0.050 177.671 177.584 0.228 0.000 1.082 176 A CA -0.261 51.908 52.037 0.221 0.000 0.786 176 A CB 0.319 19.447 19.000 0.214 0.000 1.029 176 A HN 0.450 nan 8.150 nan 0.000 0.495 177 V N 2.607 122.649 119.914 0.214 0.000 2.547 177 V HA 0.511 4.630 4.120 -0.000 0.000 0.299 177 V C -0.639 175.545 176.094 0.150 0.000 1.040 177 V CA -0.797 61.598 62.300 0.158 0.000 0.913 177 V CB 1.411 33.287 31.823 0.088 0.000 0.992 177 V HN 0.867 nan 8.190 nan 0.000 0.449 178 L N 7.060 128.314 121.223 0.052 0.000 2.268 178 L HA 0.449 4.789 4.340 -0.000 0.000 0.289 178 L C 0.334 177.119 176.870 -0.142 0.000 1.064 178 L CA 0.502 55.208 54.840 -0.223 0.000 0.824 178 L CB 0.808 42.728 42.059 -0.232 0.000 1.202 178 L HN 0.788 nan 8.230 nan 0.000 0.433 179 Q N 2.396 122.103 119.800 -0.154 0.000 2.396 179 Q HA 0.190 4.530 4.340 -0.000 0.000 0.221 179 Q C 1.281 177.223 176.000 -0.097 0.000 1.025 179 Q CA 0.064 55.812 55.803 -0.091 0.000 0.946 179 Q CB 0.553 29.246 28.738 -0.075 0.000 1.224 179 Q HN 0.745 nan 8.270 nan 0.000 0.539 180 S N 0.398 116.060 115.700 -0.063 0.000 2.420 180 S HA -0.178 4.292 4.470 -0.000 0.000 0.237 180 S C 1.755 176.312 174.600 -0.071 0.000 1.023 180 S CA 1.498 59.664 58.200 -0.056 0.000 0.991 180 S CB -0.268 62.910 63.200 -0.037 0.000 0.792 180 S HN 0.729 nan 8.310 nan 0.000 0.488 181 S N 0.588 116.239 115.700 -0.082 0.000 2.561 181 S HA 0.318 4.788 4.470 -0.000 0.000 0.225 181 S C 1.587 176.104 174.600 -0.138 0.000 0.977 181 S CA 0.529 58.674 58.200 -0.091 0.000 0.926 181 S CB -0.412 62.743 63.200 -0.075 0.000 0.769 181 S HN 0.829 nan 8.310 nan 0.000 0.533 182 G N 0.614 109.309 108.800 -0.175 0.000 2.148 182 G HA2 -0.223 3.736 3.960 -0.000 0.000 0.254 182 G HA3 -0.223 3.736 3.960 -0.000 0.000 0.254 182 G C -0.143 174.572 174.900 -0.309 0.000 0.981 182 G CA 0.423 45.372 45.100 -0.251 0.000 0.670 182 G HN 0.539 nan 8.290 nan 0.000 0.528 183 L N -0.752 120.325 121.223 -0.243 0.000 2.330 183 L HA 0.719 5.059 4.340 -0.000 0.000 0.271 183 L C 0.366 177.052 176.870 -0.306 0.000 1.013 183 L CA -1.558 53.177 54.840 -0.175 0.000 0.816 183 L CB 1.236 43.247 42.059 -0.081 0.000 1.287 183 L HN 0.080 nan 8.230 nan 0.000 0.435 184 Y N -0.193 119.915 120.300 -0.320 0.000 2.432 184 Y HA 0.502 5.052 4.550 -0.000 0.000 0.322 184 Y C 0.333 175.970 175.900 -0.439 0.000 1.246 184 Y CA -0.313 57.511 58.100 -0.461 0.000 1.268 184 Y CB 1.839 39.832 38.460 -0.778 0.000 1.276 184 Y HN 0.422 nan 8.280 nan 0.000 0.499 185 S N 1.609 117.336 115.700 0.045 0.000 2.536 185 S HA 0.748 5.218 4.470 -0.000 0.000 0.271 185 S C -1.668 173.088 174.600 0.260 0.000 1.134 185 S CA -0.779 57.534 58.200 0.189 0.000 0.897 185 S CB 1.643 64.918 63.200 0.125 0.000 1.094 185 S HN 0.521 nan 8.310 nan 0.000 0.473 186 L N -0.627 120.779 121.223 0.304 0.000 2.403 186 L HA 1.004 5.344 4.340 -0.000 0.000 0.253 186 L C -0.678 176.297 176.870 0.175 0.000 1.045 186 L CA -0.540 54.439 54.840 0.232 0.000 0.845 186 L CB 1.475 43.685 42.059 0.253 0.000 1.447 186 L HN 0.480 nan 8.230 nan 0.000 0.411 187 S N -0.218 115.576 115.700 0.156 0.000 2.548 187 S HA 0.837 5.307 4.470 -0.000 0.000 0.286 187 S C -1.007 173.745 174.600 0.254 0.000 1.098 187 S CA -0.636 57.644 58.200 0.135 0.000 0.930 187 S CB 1.722 64.920 63.200 -0.004 0.000 1.070 187 S HN 0.888 nan 8.310 nan 0.000 0.480 188 S N 1.258 117.135 115.700 0.295 0.000 2.536 188 S HA 0.840 5.310 4.470 -0.000 0.000 0.287 188 S C -1.016 173.869 174.600 0.476 0.000 1.101 188 S CA -0.603 57.857 58.200 0.433 0.000 0.950 188 S CB 0.935 64.403 63.200 0.446 0.000 1.056 188 S HN 0.869 nan 8.310 nan 0.000 0.481 189 V N 1.569 121.698 119.914 0.358 0.000 2.962 189 V HA 0.957 5.076 4.120 -0.000 0.000 0.313 189 V C -0.684 175.253 176.094 -0.262 0.000 1.099 189 V CA -0.775 61.566 62.300 0.069 0.000 0.971 189 V CB 1.316 33.176 31.823 0.061 0.000 1.028 189 V HN 0.711 nan 8.190 nan 0.000 0.430 190 V N 1.838 121.328 119.914 -0.705 0.000 2.735 190 V HA 0.750 4.870 4.120 -0.000 0.000 0.310 190 V C -0.179 175.641 176.094 -0.458 0.000 1.061 190 V CA 0.130 62.001 62.300 -0.714 0.000 0.913 190 V CB 2.347 33.413 31.823 -1.261 0.000 1.005 190 V HN 1.254 nan 8.190 nan 0.000 0.428 191 T N 5.343 119.723 114.554 -0.290 0.000 2.758 191 T HA 0.682 5.032 4.350 -0.000 0.000 0.285 191 T C -0.808 173.769 174.700 -0.205 0.000 0.981 191 T CA -0.078 61.899 62.100 -0.206 0.000 0.965 191 T CB 0.695 69.498 68.868 -0.109 0.000 0.927 191 T HN 1.208 nan 8.240 nan 0.000 0.448 192 V N 3.658 123.439 119.914 -0.221 0.000 3.040 192 V HA 0.876 4.995 4.120 -0.000 0.000 0.312 192 V C -2.846 173.192 176.094 -0.094 0.000 1.115 192 V CA -2.909 59.286 62.300 -0.174 0.000 0.998 192 V CB 1.987 33.602 31.823 -0.347 0.000 1.042 192 V HN 0.635 nan 8.190 nan 0.000 0.433 193 P HA 0.241 nan 4.420 nan 0.000 0.271 193 P C 0.624 177.922 177.300 -0.004 0.000 1.216 193 P CA 0.166 63.260 63.100 -0.010 0.000 0.771 193 P CB 1.480 33.187 31.700 0.012 0.000 0.864 194 S N 2.105 117.799 115.700 -0.009 0.000 2.400 194 S HA -0.156 4.314 4.470 -0.000 0.000 0.232 194 S C 1.974 176.584 174.600 0.018 0.000 1.025 194 S CA 1.906 60.105 58.200 -0.002 0.000 0.993 194 S CB -0.830 62.366 63.200 -0.006 0.000 0.808 194 S HN 0.722 nan 8.310 nan 0.000 0.478 195 S N 2.287 117.999 115.700 0.021 0.000 2.400 195 S HA -0.144 4.326 4.470 -0.000 0.000 0.232 195 S C 1.924 176.548 174.600 0.041 0.000 1.025 195 S CA 1.314 59.529 58.200 0.026 0.000 0.993 195 S CB -0.736 62.477 63.200 0.021 0.000 0.808 195 S HN 0.664 nan 8.310 nan 0.000 0.478 196 S N 1.252 116.988 115.700 0.061 0.000 2.489 196 S HA 0.157 4.627 4.470 -0.000 0.000 0.228 196 S C 1.613 176.291 174.600 0.130 0.000 0.995 196 S CA 0.196 58.452 58.200 0.093 0.000 0.934 196 S CB -0.603 62.678 63.200 0.134 0.000 0.771 196 S HN 0.282 nan 8.310 nan 0.000 0.522 197 L N 2.289 123.582 121.223 0.117 0.000 2.129 197 L HA 0.058 4.398 4.340 -0.000 0.000 0.212 197 L C 2.531 179.469 176.870 0.113 0.000 1.087 197 L CA 1.695 56.615 54.840 0.133 0.000 0.757 197 L CB -1.204 40.897 42.059 0.069 0.000 0.896 197 L HN 0.536 nan 8.230 nan 0.000 0.434 198 G N -2.568 106.276 108.800 0.074 0.000 2.453 198 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.215 198 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.215 198 G C 1.456 176.384 174.900 0.046 0.000 1.147 198 G CA 0.987 46.120 45.100 0.055 0.000 0.802 198 G HN 0.461 nan 8.290 nan 0.000 0.535 199 T N -2.749 111.829 114.554 0.040 0.000 2.990 199 T HA 0.269 4.618 4.350 -0.000 0.000 0.250 199 T C 0.965 175.652 174.700 -0.021 0.000 1.041 199 T CA -0.193 61.914 62.100 0.013 0.000 1.010 199 T CB 0.386 69.260 68.868 0.010 0.000 1.003 199 T HN 0.003 nan 8.240 nan 0.000 0.499 200 Q N 2.140 121.922 119.800 -0.030 0.000 2.293 200 Q HA 0.413 4.752 4.340 -0.000 0.000 0.251 200 Q C -0.534 175.280 176.000 -0.311 0.000 0.930 200 Q CA 0.314 56.001 55.803 -0.193 0.000 0.893 200 Q CB 1.433 30.039 28.738 -0.220 0.000 1.215 200 Q HN 0.239 nan 8.270 nan 0.000 0.425 201 T N 2.797 117.122 114.554 -0.381 0.000 2.867 201 T HA 0.520 4.870 4.350 -0.000 0.000 0.282 201 T C -0.938 173.466 174.700 -0.493 0.000 1.000 201 T CA -0.235 61.696 62.100 -0.283 0.000 1.042 201 T CB 0.300 69.096 68.868 -0.119 0.000 0.973 201 T HN 0.229 nan 8.240 nan 0.000 0.465 202 Y N 1.818 122.189 120.300 0.118 0.000 2.361 202 Y HA 0.623 5.172 4.550 -0.000 0.000 0.337 202 Y C -0.152 175.877 175.900 0.214 0.000 0.965 202 Y CA -1.083 57.141 58.100 0.206 0.000 1.091 202 Y CB 1.242 39.837 38.460 0.226 0.000 1.182 202 Y HN 0.454 nan 8.280 nan 0.000 0.450 203 I N 3.787 124.552 120.570 0.325 0.000 2.466 203 I HA 0.408 4.578 4.170 -0.000 0.000 0.289 203 I C -0.663 175.398 176.117 -0.094 0.000 1.026 203 I CA -0.826 60.539 61.300 0.108 0.000 1.078 203 I CB 1.333 39.356 38.000 0.038 0.000 1.249 203 I HN 0.710 nan 8.210 nan 0.000 0.429 204 c N 2.880 121.214 118.600 -0.443 0.000 2.365 204 c HA 0.624 5.194 4.570 -0.000 0.000 0.351 204 c C -0.207 173.611 174.090 -0.453 0.000 1.240 204 c CA -0.794 54.987 56.329 -0.912 0.000 2.062 204 c CB -0.126 41.555 42.510 -1.381 0.000 2.387 204 c HN 0.807 nan 8.230 nan 0.000 0.537 205 N N 1.622 120.083 118.700 -0.398 0.000 2.476 205 N HA 0.572 5.312 4.740 -0.000 0.000 0.257 205 N C -1.093 174.285 175.510 -0.220 0.000 0.970 205 N CA -0.434 52.480 53.050 -0.227 0.000 0.938 205 N CB 1.780 40.178 38.487 -0.148 0.000 1.144 205 N HN 0.640 nan 8.380 nan 0.000 0.500 206 V N 2.147 121.950 119.914 -0.185 0.000 2.459 206 V HA 0.457 4.577 4.120 -0.000 0.000 0.295 206 V C -0.417 175.605 176.094 -0.121 0.000 1.029 206 V CA -0.711 61.489 62.300 -0.166 0.000 0.874 206 V CB 1.494 33.209 31.823 -0.180 0.000 0.985 206 V HN 0.672 nan 8.190 nan 0.000 0.438 207 N N 2.316 120.953 118.700 -0.106 0.000 2.461 207 N HA 0.253 4.993 4.740 -0.000 0.000 0.284 207 N C -0.927 174.555 175.510 -0.047 0.000 1.049 207 N CA -0.466 52.542 53.050 -0.070 0.000 0.889 207 N CB 1.138 39.585 38.487 -0.066 0.000 1.365 207 N HN 0.822 nan 8.380 nan 0.000 0.499 208 H N 3.407 122.390 119.070 -0.145 0.000 2.680 208 H HA 0.187 4.743 4.556 -0.000 0.000 0.260 208 H C 0.338 175.613 175.328 -0.088 0.000 1.328 208 H CA -0.401 55.556 56.048 -0.152 0.000 1.269 208 H CB 0.816 30.482 29.762 -0.159 0.000 1.446 208 H HN 0.435 nan 8.280 nan 0.000 0.527 209 K N 3.402 123.684 120.400 -0.197 0.000 2.089 209 K HA -0.118 4.202 4.320 -0.000 0.000 0.210 209 K C -0.981 175.446 176.600 -0.288 0.000 1.048 209 K CA 1.672 57.840 56.287 -0.197 0.000 0.926 209 K CB -0.763 31.653 32.500 -0.139 0.000 0.714 209 K HN 0.516 nan 8.250 nan 0.000 0.448 210 P HA -0.147 nan 4.420 nan 0.000 0.217 210 P C 0.680 177.811 177.300 -0.282 0.000 1.148 210 P CA 1.625 64.499 63.100 -0.377 0.000 0.828 210 P CB 0.079 31.522 31.700 -0.430 0.000 0.783 211 S N -3.249 112.247 115.700 -0.340 0.000 2.554 211 S HA 0.167 4.637 4.470 -0.000 0.000 0.226 211 S C 0.411 174.993 174.600 -0.031 0.000 0.980 211 S CA -0.341 57.822 58.200 -0.061 0.000 0.939 211 S CB -1.185 62.103 63.200 0.148 0.000 0.832 211 S HN 0.138 nan 8.310 nan 0.000 0.486 212 N N 0.658 119.315 118.700 -0.072 0.000 2.754 212 N HA -0.118 4.621 4.740 -0.000 0.000 0.248 212 N C -1.168 174.335 175.510 -0.012 0.000 1.093 212 N CA 0.750 53.776 53.050 -0.040 0.000 0.699 212 N CB -1.557 36.915 38.487 -0.024 0.000 1.016 212 N HN 0.400 nan 8.380 nan 0.000 0.552 213 T N 1.043 115.602 114.554 0.009 0.000 2.779 213 T HA 0.423 4.773 4.350 -0.000 0.000 0.280 213 T C -0.039 174.658 174.700 -0.005 0.000 0.987 213 T CA -0.277 61.837 62.100 0.023 0.000 0.966 213 T CB 1.907 70.821 68.868 0.077 0.000 0.933 213 T HN 0.050 nan 8.240 nan 0.000 0.442 214 K N 2.393 122.777 120.400 -0.027 0.000 2.471 214 K HA 0.699 5.019 4.320 -0.000 0.000 0.252 214 K C -1.405 175.160 176.600 -0.058 0.000 0.938 214 K CA -0.734 55.525 56.287 -0.047 0.000 0.796 214 K CB 2.336 34.809 32.500 -0.045 0.000 1.161 214 K HN 0.298 nan 8.250 nan 0.000 0.425 215 V N 2.572 122.437 119.914 -0.082 0.000 2.709 215 V HA 0.338 4.458 4.120 -0.000 0.000 0.308 215 V C -0.968 175.061 176.094 -0.109 0.000 1.062 215 V CA -0.949 61.295 62.300 -0.094 0.000 0.901 215 V CB 2.189 33.942 31.823 -0.117 0.000 1.003 215 V HN 0.733 nan 8.190 nan 0.000 0.425 216 D N 3.152 123.495 120.400 -0.096 0.000 2.256 216 D HA 0.601 5.240 4.640 -0.000 0.000 0.246 216 D C -0.683 175.560 176.300 -0.095 0.000 1.042 216 D CA -0.603 53.335 54.000 -0.104 0.000 0.841 216 D CB 2.779 43.535 40.800 -0.074 0.000 1.223 216 D HN 0.386 nan 8.370 nan 0.000 0.470 217 K N 1.382 121.717 120.400 -0.109 0.000 2.507 217 K HA 0.213 4.533 4.320 -0.000 0.000 0.251 217 K C -0.957 175.626 176.600 -0.027 0.000 0.943 217 K CA -0.692 55.552 56.287 -0.073 0.000 0.794 217 K CB 1.512 33.951 32.500 -0.101 0.000 1.188 217 K HN 0.020 nan 8.250 nan 0.000 0.428 218 K N 3.384 123.796 120.400 0.019 0.000 2.297 218 K HA 0.304 4.624 4.320 -0.000 0.000 0.286 218 K C -0.940 175.728 176.600 0.112 0.000 1.053 218 K CA -0.525 55.804 56.287 0.070 0.000 0.940 218 K CB 1.078 33.611 32.500 0.054 0.000 1.019 218 K HN 0.463 nan 8.250 nan 0.000 0.475 219 V N 4.783 124.811 119.914 0.190 0.000 2.347 219 V HA 0.225 4.345 4.120 -0.000 0.000 0.280 219 V C -0.146 176.061 176.094 0.188 0.000 1.021 219 V CA -0.617 61.807 62.300 0.207 0.000 0.847 219 V CB 1.264 33.274 31.823 0.311 0.000 0.990 219 V HN 0.699 nan 8.190 nan 0.000 0.444 220 E N 5.624 125.905 120.200 0.134 0.000 2.171 220 E HA 0.426 4.775 4.350 -0.000 0.000 0.271 220 E C -2.536 174.120 176.600 0.093 0.000 0.916 220 E CA -1.893 54.576 56.400 0.115 0.000 0.774 220 E CB 1.872 31.623 29.700 0.085 0.000 1.128 220 E HN 0.496 nan 8.360 nan 0.000 0.403 221 P HA -0.070 nan 4.420 nan 0.000 0.265 221 P C -0.537 176.792 177.300 0.048 0.000 1.193 221 P CA 0.153 63.288 63.100 0.058 0.000 0.765 221 P CB 0.429 32.163 31.700 0.057 0.000 0.823 222 K N 0.000 120.422 120.400 0.036 0.000 2.780 222 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 222 K CA 0.000 56.305 56.287 0.030 0.000 0.838 222 K CB 0.000 32.514 32.500 0.023 0.000 1.064 222 K HN 0.000 nan 8.250 nan 0.000 0.543