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 1fve_1_B DATA FIRST_RESID 1 DATA SEQUENCE EVQLVESGGG LVQPGGSLRL ScAASGFNIK DTYIHWVRQA PGKGLEWVAR DATA SEQUENCE IYPTNGYTRY ADSVKGRFTI SADTSKNTAY LQMNSLRAED TAVYYcSRWG DATA SEQUENCE GDGFYAMDYW GQGTLVTVSS ASTKGPSVFP LAPSSKSTSG GTAALGcLVK DATA SEQUENCE DYFPEPVTVS WNSGALTSGV HTFPAVLQSS GLYSLSSVVT VPSSSLGTQT DATA SEQUENCE YIcNVNHKPS NTKVDKKVEP KSC 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.562 176.600 -0.063 0.000 1.382 1 E CA 0.000 56.387 56.400 -0.022 0.000 0.976 1 E CB 0.000 29.711 29.700 0.018 0.000 0.812 2 V N 2.246 122.019 119.914 -0.234 0.000 2.409 2 V HA 0.095 4.216 4.120 0.000 0.000 0.270 2 V C -0.039 175.917 176.094 -0.230 0.000 1.019 2 V CA 0.419 62.483 62.300 -0.394 0.000 1.066 2 V CB 0.119 31.253 31.823 -1.149 0.000 1.021 2 V HN 0.486 nan 8.190 nan 0.000 0.476 3 Q N 4.495 124.294 119.800 -0.000 0.000 2.377 3 Q HA 0.705 5.046 4.340 0.000 0.000 0.271 3 Q C -1.294 174.793 176.000 0.145 0.000 1.077 3 Q CA -0.747 55.110 55.803 0.090 0.000 0.820 3 Q CB 2.677 31.454 28.738 0.065 0.000 1.347 3 Q HN 0.666 nan 8.270 nan 0.000 0.444 4 L N 2.261 123.575 121.223 0.150 0.000 2.491 4 L HA 0.466 4.806 4.340 0.000 0.000 0.267 4 L C -0.653 176.277 176.870 0.100 0.000 0.971 4 L CA -0.614 54.301 54.840 0.125 0.000 0.857 4 L CB 2.049 44.192 42.059 0.140 0.000 1.226 4 L HN 0.270 nan 8.230 nan 0.000 0.408 5 V N 1.944 121.897 119.914 0.066 0.000 2.966 5 V HA 0.554 4.674 4.120 0.000 0.000 0.317 5 V C -0.351 175.791 176.094 0.080 0.000 1.070 5 V CA -0.624 61.723 62.300 0.077 0.000 1.008 5 V CB 2.257 34.117 31.823 0.061 0.000 1.070 5 V HN 0.667 nan 8.190 nan 0.000 0.457 6 E N 0.735 121.006 120.200 0.117 0.000 2.317 6 E HA 0.770 5.120 4.350 0.000 0.000 0.270 6 E C -1.098 175.595 176.600 0.155 0.000 0.885 6 E CA -0.448 56.062 56.400 0.183 0.000 0.760 6 E CB 2.312 32.168 29.700 0.260 0.000 1.227 6 E HN 0.882 nan 8.360 nan 0.000 0.434 7 S N -0.339 115.458 115.700 0.163 0.000 2.588 7 S HA 0.743 5.213 4.470 0.000 0.000 0.269 7 S C 0.097 174.733 174.600 0.061 0.000 1.157 7 S CA -0.610 57.648 58.200 0.097 0.000 0.824 7 S CB 1.490 64.734 63.200 0.074 0.000 1.126 7 S HN 1.208 nan 8.310 nan 0.000 0.464 8 G N -0.281 108.535 108.800 0.027 0.000 2.414 8 G HA2 0.334 4.294 3.960 0.000 0.000 0.256 8 G HA3 0.334 4.294 3.960 0.000 0.000 0.256 8 G C 0.291 175.166 174.900 -0.041 0.000 1.128 8 G CA -0.090 45.004 45.100 -0.010 0.000 0.944 8 G HN 1.449 nan 8.290 nan 0.000 0.500 9 G N -1.232 107.556 108.800 -0.020 0.000 2.537 9 G HA2 1.152 5.112 3.960 0.000 0.000 0.323 9 G HA3 1.152 5.112 3.960 0.000 0.000 0.323 9 G C 0.401 175.290 174.900 -0.017 0.000 1.207 9 G CA 0.176 45.258 45.100 -0.031 0.000 0.976 9 G HN 1.789 nan 8.290 nan 0.000 0.487 10 G N -1.529 107.266 108.800 -0.009 0.000 2.336 10 G HA2 0.330 4.291 3.960 0.000 0.000 0.286 10 G HA3 0.330 4.291 3.960 0.000 0.000 0.286 10 G C -1.412 173.498 174.900 0.017 0.000 1.269 10 G CA -1.000 44.099 45.100 -0.002 0.000 0.873 10 G HN 0.705 nan 8.290 nan 0.000 0.494 11 L N 0.981 122.223 121.223 0.032 0.000 2.319 11 L HA 0.539 4.879 4.340 0.000 0.000 0.280 11 L C 0.010 176.912 176.870 0.053 0.000 1.099 11 L CA -0.525 54.359 54.840 0.073 0.000 0.828 11 L CB 1.096 43.228 42.059 0.121 0.000 1.150 11 L HN 0.316 nan 8.230 nan 0.000 0.442 12 V N 3.629 123.575 119.914 0.054 0.000 2.769 12 V HA 0.328 4.448 4.120 0.000 0.000 0.312 12 V C 0.031 176.155 176.094 0.050 0.000 1.058 12 V CA -0.912 61.406 62.300 0.029 0.000 0.952 12 V CB 2.012 33.835 31.823 -0.000 0.000 1.019 12 V HN 0.650 nan 8.190 nan 0.000 0.445 13 Q N 2.240 122.060 119.800 0.033 0.000 2.306 13 Q HA 0.325 4.665 4.340 0.000 0.000 0.241 13 Q C -2.357 173.662 176.000 0.032 0.000 0.948 13 Q CA -1.600 54.225 55.803 0.035 0.000 0.886 13 Q CB 1.240 29.990 28.738 0.020 0.000 1.227 13 Q HN 0.443 nan 8.270 nan 0.000 0.457 14 P HA -0.074 nan 4.420 nan 0.000 0.269 14 P C 0.578 177.891 177.300 0.022 0.000 1.211 14 P CA 0.835 63.957 63.100 0.036 0.000 0.781 14 P CB 0.268 31.989 31.700 0.035 0.000 0.877 15 G N 0.236 109.051 108.800 0.024 0.000 2.228 15 G HA2 -0.239 3.721 3.960 0.000 0.000 0.270 15 G HA3 -0.239 3.721 3.960 0.000 0.000 0.270 15 G C 0.757 175.656 174.900 -0.002 0.000 0.976 15 G CA 0.381 45.489 45.100 0.013 0.000 0.636 15 G HN 0.912 nan 8.290 nan 0.000 0.542 16 G N -0.703 108.093 108.800 -0.006 0.000 2.525 16 G HA2 0.520 4.480 3.960 0.000 0.000 0.276 16 G HA3 0.520 4.480 3.960 0.000 0.000 0.276 16 G C 0.098 174.965 174.900 -0.055 0.000 1.388 16 G CA 0.912 45.996 45.100 -0.027 0.000 1.050 16 G HN 1.279 nan 8.290 nan 0.000 0.520 17 S N -1.464 114.188 115.700 -0.080 0.000 2.541 17 S HA 0.676 5.146 4.470 0.000 0.000 0.280 17 S C -0.984 173.524 174.600 -0.153 0.000 1.112 17 S CA -0.722 57.401 58.200 -0.129 0.000 0.925 17 S CB 0.967 64.099 63.200 -0.113 0.000 1.067 17 S HN 0.468 nan 8.310 nan 0.000 0.479 18 L N 2.909 123.996 121.223 -0.227 0.000 2.327 18 L HA 0.691 5.031 4.340 0.000 0.000 0.258 18 L C -0.756 175.948 176.870 -0.276 0.000 1.024 18 L CA -0.869 53.834 54.840 -0.228 0.000 0.825 18 L CB 2.448 44.360 42.059 -0.244 0.000 1.386 18 L HN 0.768 nan 8.230 nan 0.000 0.417 19 R N 2.644 123.009 120.500 -0.225 0.000 2.521 19 R HA 0.439 4.779 4.340 0.000 0.000 0.295 19 R C -1.489 174.702 176.300 -0.181 0.000 1.183 19 R CA -0.659 55.309 56.100 -0.220 0.000 0.957 19 R CB 0.893 31.099 30.300 -0.157 0.000 1.171 19 R HN 0.365 nan 8.270 nan 0.000 0.494 20 L N 1.729 122.771 121.223 -0.303 0.000 2.439 20 L HA 0.462 4.802 4.340 0.000 0.000 0.261 20 L C 0.551 177.391 176.870 -0.050 0.000 1.153 20 L CA 0.181 54.871 54.840 -0.250 0.000 0.808 20 L CB 1.333 43.041 42.059 -0.584 0.000 1.126 20 L HN 0.654 nan 8.230 nan 0.000 0.460 21 S N 0.077 115.882 115.700 0.175 0.000 2.667 21 S HA 0.667 5.137 4.470 0.000 0.000 0.292 21 S C -1.348 173.441 174.600 0.316 0.000 1.126 21 S CA -0.486 57.870 58.200 0.260 0.000 0.881 21 S CB 1.679 65.015 63.200 0.227 0.000 1.132 21 S HN 0.770 nan 8.310 nan 0.000 0.492 22 c N 2.799 121.457 118.600 0.097 0.000 2.887 22 c HA 0.753 5.323 4.570 0.000 0.000 0.379 22 c C -0.439 173.591 174.090 -0.100 0.000 1.064 22 c CA -0.292 56.042 56.329 0.008 0.000 1.282 22 c CB -0.537 41.901 42.510 -0.120 0.000 1.749 22 c HN 0.972 nan 8.230 nan 0.000 0.489 23 A N 4.782 127.565 122.820 -0.061 0.000 2.506 23 A HA 0.711 5.031 4.320 0.000 0.000 0.320 23 A C 0.586 178.118 177.584 -0.087 0.000 1.424 23 A CA 0.344 52.330 52.037 -0.085 0.000 1.044 23 A CB 0.109 19.085 19.000 -0.040 0.000 1.140 23 A HN 1.927 nan 8.150 nan 0.000 0.538 24 A N 3.163 125.880 122.820 -0.171 0.000 2.396 24 A HA 0.584 4.904 4.320 0.000 0.000 0.279 24 A C 0.594 178.038 177.584 -0.233 0.000 1.165 24 A CA -0.109 51.790 52.037 -0.230 0.000 0.824 24 A CB -0.104 18.500 19.000 -0.659 0.000 1.100 24 A HN 0.826 nan 8.150 nan 0.000 0.516 25 S N 1.020 116.678 115.700 -0.070 0.000 2.664 25 S HA 0.772 5.242 4.470 0.000 0.000 0.304 25 S C 1.193 175.840 174.600 0.079 0.000 1.099 25 S CA -0.011 58.166 58.200 -0.039 0.000 1.003 25 S CB 1.616 64.814 63.200 -0.005 0.000 1.092 25 S HN 2.138 nan 8.310 nan 0.000 0.525 26 G N 0.235 109.065 108.800 0.050 0.000 2.253 26 G HA2 -0.227 3.733 3.960 0.000 0.000 0.251 26 G HA3 -0.227 3.733 3.960 0.000 0.000 0.251 26 G C -0.152 174.860 174.900 0.186 0.000 0.998 26 G CA 0.742 45.893 45.100 0.084 0.000 0.621 26 G HN 1.269 nan 8.290 nan 0.000 0.524 27 F N -0.575 119.317 119.950 -0.097 0.000 2.685 27 F HA 0.699 5.226 4.527 0.000 0.000 0.315 27 F C -0.908 174.854 175.800 -0.064 0.000 1.126 27 F CA -1.831 56.120 58.000 -0.082 0.000 0.950 27 F CB 0.975 39.914 39.000 -0.101 0.000 1.360 27 F HN 0.080 nan 8.300 nan 0.000 0.469 28 N N 2.301 120.962 118.700 -0.065 0.000 2.457 28 N HA 0.321 5.062 4.740 0.000 0.000 0.250 28 N C 1.144 176.547 175.510 -0.179 0.000 0.982 28 N CA -0.528 52.416 53.050 -0.177 0.000 0.941 28 N CB 1.116 39.566 38.487 -0.062 0.000 1.120 28 N HN 0.853 nan 8.380 nan 0.000 0.505 29 I N 1.330 121.679 120.570 -0.368 0.000 2.657 29 I HA -0.212 3.958 4.170 0.000 0.000 0.261 29 I C 2.180 178.250 176.117 -0.077 0.000 1.212 29 I CA 0.772 61.940 61.300 -0.221 0.000 1.453 29 I CB -0.211 37.646 38.000 -0.239 0.000 1.092 29 I HN 0.443 nan 8.210 nan 0.000 0.452 30 K N 2.801 123.139 120.400 -0.102 0.000 2.015 30 K HA -0.246 4.075 4.320 0.000 0.000 0.216 30 K C 0.875 177.424 176.600 -0.085 0.000 1.052 30 K CA 2.371 58.587 56.287 -0.117 0.000 0.937 30 K CB -0.580 31.862 32.500 -0.096 0.000 0.719 30 K HN 0.745 nan 8.250 nan 0.000 0.446 31 D N -0.308 120.101 120.400 0.014 0.000 2.881 31 D HA 0.106 4.746 4.640 0.000 0.000 0.240 31 D C -0.708 175.710 176.300 0.196 0.000 1.249 31 D CA -0.248 53.809 54.000 0.095 0.000 0.839 31 D CB 0.380 41.223 40.800 0.072 0.000 1.042 31 D HN -0.017 nan 8.370 nan 0.000 0.475 32 T N -1.164 113.537 114.554 0.245 0.000 2.821 32 T HA 0.268 4.619 4.350 0.000 0.000 0.306 32 T C -1.202 173.692 174.700 0.323 0.000 1.313 32 T CA -0.722 61.569 62.100 0.319 0.000 1.012 32 T CB 0.895 69.976 68.868 0.356 0.000 1.298 32 T HN -0.063 nan 8.240 nan 0.000 0.502 33 Y N 0.859 121.305 120.300 0.242 0.000 2.335 33 Y HA 0.646 5.196 4.550 0.000 0.000 0.323 33 Y C 0.236 176.133 175.900 -0.006 0.000 1.224 33 Y CA -1.164 56.992 58.100 0.092 0.000 1.241 33 Y CB 0.795 39.171 38.460 -0.139 0.000 1.235 33 Y HN 0.305 nan 8.280 nan 0.000 0.492 34 I N 2.893 123.464 120.570 0.002 0.000 2.498 34 I HA 0.267 4.437 4.170 0.000 0.000 0.290 34 I C -0.496 175.505 176.117 -0.194 0.000 1.032 34 I CA -0.870 60.397 61.300 -0.055 0.000 1.073 34 I CB 1.513 39.471 38.000 -0.069 0.000 1.251 34 I HN 0.588 nan 8.210 nan 0.000 0.426 35 H N 3.941 122.898 119.070 -0.189 0.000 2.524 35 H HA 0.299 4.855 4.556 0.000 0.000 0.353 35 H C -1.439 173.740 175.328 -0.248 0.000 1.136 35 H CA -0.355 55.612 56.048 -0.134 0.000 1.193 35 H CB 2.214 31.934 29.762 -0.071 0.000 1.558 35 H HN 0.514 nan 8.280 nan 0.000 0.515 36 W N 2.643 123.915 121.300 -0.048 0.000 2.361 36 W HA 0.405 5.065 4.660 -0.000 0.000 0.314 36 W C -0.646 175.877 176.519 0.007 0.000 1.041 36 W CA -0.428 56.930 57.345 0.021 0.000 1.241 36 W CB 1.364 30.851 29.460 0.044 0.000 1.279 36 W HN 0.171 nan 8.180 nan 0.000 0.436 37 V N 5.304 125.419 119.914 0.335 0.000 2.513 37 V HA 0.589 4.709 4.120 0.000 0.000 0.299 37 V C 0.101 176.464 176.094 0.450 0.000 1.035 37 V CA -1.098 61.432 62.300 0.383 0.000 0.889 37 V CB 1.419 33.498 31.823 0.426 0.000 0.988 37 V HN 0.573 nan 8.190 nan 0.000 0.440 38 R N 3.256 123.927 120.500 0.285 0.000 2.902 38 R HA 0.841 5.181 4.340 0.000 0.000 0.258 38 R C -0.855 175.520 176.300 0.124 0.000 1.071 38 R CA -1.000 55.127 56.100 0.044 0.000 1.024 38 R CB 1.737 31.799 30.300 -0.397 0.000 1.184 38 R HN 0.610 nan 8.270 nan 0.000 0.492 39 Q N 1.123 120.936 119.800 0.022 0.000 2.374 39 Q HA 0.439 4.779 4.340 0.000 0.000 0.250 39 Q C -1.348 174.663 176.000 0.018 0.000 0.918 39 Q CA -0.544 55.314 55.803 0.091 0.000 0.778 39 Q CB 2.052 30.929 28.738 0.232 0.000 1.328 39 Q HN 0.864 nan 8.270 nan 0.000 0.445 40 A N 4.350 127.183 122.820 0.021 0.000 2.387 40 A HA 0.460 4.780 4.320 0.000 0.000 0.251 40 A C -2.264 175.347 177.584 0.046 0.000 1.113 40 A CA -0.845 51.208 52.037 0.027 0.000 0.794 40 A CB -0.303 18.723 19.000 0.044 0.000 1.069 40 A HN 0.624 nan 8.150 nan 0.000 0.506 41 P HA 0.358 nan 4.420 nan 0.000 0.276 41 P C 0.438 177.776 177.300 0.062 0.000 1.264 41 P CA 1.489 64.626 63.100 0.061 0.000 0.769 41 P CB 0.639 32.382 31.700 0.071 0.000 0.840 42 G N 2.115 110.949 108.800 0.057 0.000 2.256 42 G HA2 -0.246 3.714 3.960 0.000 0.000 0.272 42 G HA3 -0.246 3.714 3.960 0.000 0.000 0.272 42 G C -0.064 174.865 174.900 0.048 0.000 1.076 42 G CA -0.070 45.061 45.100 0.052 0.000 0.882 42 G HN 0.520 nan 8.290 nan 0.000 0.497 43 K N -1.502 118.928 120.400 0.051 0.000 2.367 43 K HA 0.683 5.003 4.320 0.000 0.000 0.272 43 K C 0.875 177.507 176.600 0.053 0.000 1.046 43 K CA -0.568 55.748 56.287 0.049 0.000 0.895 43 K CB 0.987 33.518 32.500 0.052 0.000 1.512 43 K HN 0.349 nan 8.250 nan 0.000 0.433 44 G N 0.344 109.177 108.800 0.055 0.000 2.535 44 G HA2 0.408 4.368 3.960 0.000 0.000 0.282 44 G HA3 0.408 4.368 3.960 0.000 0.000 0.282 44 G C -0.594 174.359 174.900 0.088 0.000 1.350 44 G CA -0.761 44.376 45.100 0.060 0.000 1.039 44 G HN 0.308 nan 8.290 nan 0.000 0.509 45 L N 0.627 121.912 121.223 0.104 0.000 2.295 45 L HA 0.285 4.625 4.340 0.000 0.000 0.288 45 L C 0.459 177.446 176.870 0.195 0.000 1.079 45 L CA -0.068 54.870 54.840 0.164 0.000 0.830 45 L CB 0.755 42.910 42.059 0.159 0.000 1.200 45 L HN 0.535 nan 8.230 nan 0.000 0.438 46 E N 2.774 123.096 120.200 0.203 0.000 2.197 46 E HA 0.119 4.469 4.350 0.000 0.000 0.281 46 E C -1.228 175.560 176.600 0.312 0.000 0.995 46 E CA -0.823 55.708 56.400 0.218 0.000 0.808 46 E CB 1.121 30.910 29.700 0.149 0.000 1.093 46 E HN 0.433 nan 8.360 nan 0.000 0.394 47 W N 5.388 126.773 121.300 0.143 0.000 2.272 47 W HA 0.218 4.878 4.660 0.000 0.000 0.318 47 W C 0.167 176.789 176.519 0.172 0.000 1.255 47 W CA -0.333 57.110 57.345 0.163 0.000 1.200 47 W CB 0.938 30.479 29.460 0.135 0.000 1.170 47 W HN 0.396 nan 8.180 nan 0.000 0.549 48 V N 2.678 122.404 119.914 -0.313 0.000 3.048 48 V HA 0.611 4.731 4.120 0.000 0.000 0.241 48 V C 0.672 176.327 176.094 -0.733 0.000 1.129 48 V CA 0.461 62.571 62.300 -0.316 0.000 1.128 48 V CB -1.087 30.767 31.823 0.051 0.000 0.849 48 V HN 0.838 nan 8.190 nan 0.000 0.475 49 A N 0.955 123.063 122.820 -1.187 0.000 2.590 49 A HA 0.803 5.123 4.320 0.000 0.000 0.294 49 A C -0.806 176.369 177.584 -0.682 0.000 1.046 49 A CA -0.642 50.812 52.037 -0.972 0.000 0.684 49 A CB 1.371 20.110 19.000 -0.436 0.000 1.279 49 A HN 0.645 nan 8.150 nan 0.000 0.415 50 R N 0.278 120.563 120.500 -0.358 0.000 2.837 50 R HA 0.924 5.264 4.340 0.000 0.000 0.271 50 R C -1.364 174.868 176.300 -0.114 0.000 0.993 50 R CA -0.660 55.333 56.100 -0.179 0.000 0.931 50 R CB 1.635 31.866 30.300 -0.114 0.000 1.206 50 R HN 1.089 nan 8.270 nan 0.000 0.474 51 I N 0.986 121.520 120.570 -0.059 0.000 2.647 51 I HA 0.383 4.553 4.170 0.000 0.000 0.295 51 I C -1.837 174.270 176.117 -0.017 0.000 1.078 51 I CA -0.996 60.307 61.300 0.004 0.000 1.048 51 I CB 2.236 40.246 38.000 0.016 0.000 1.239 51 I HN 0.733 nan 8.210 nan 0.000 0.421 52 Y N 9.412 129.576 120.300 -0.226 0.000 2.491 52 Y HA 0.559 5.109 4.550 0.000 0.000 0.334 52 Y C -2.268 173.498 175.900 -0.223 0.000 0.969 52 Y CA -2.915 54.889 58.100 -0.494 0.000 1.241 52 Y CB 0.907 38.987 38.460 -0.633 0.000 1.105 52 Y HN 0.478 nan 8.280 nan 0.000 0.503 53 P HA -0.178 nan 4.420 nan 0.000 0.217 53 P C 1.472 178.604 177.300 -0.281 0.000 1.151 53 P CA 2.216 65.192 63.100 -0.207 0.000 0.849 53 P CB 0.436 32.039 31.700 -0.162 0.000 0.787 54 T N 0.004 114.232 114.554 -0.543 0.000 2.614 54 T HA -0.134 4.216 4.350 0.000 0.000 0.263 54 T C 1.292 175.783 174.700 -0.348 0.000 1.055 54 T CA 1.990 63.789 62.100 -0.500 0.000 1.162 54 T CB -0.970 67.455 68.868 -0.739 0.000 0.863 54 T HN 0.299 nan 8.240 nan 0.000 0.414 55 N N 0.355 118.852 118.700 -0.339 0.000 2.270 55 N HA 0.278 5.018 4.740 0.000 0.000 0.198 55 N C 1.200 176.833 175.510 0.204 0.000 1.117 55 N CA 0.734 53.777 53.050 -0.011 0.000 0.845 55 N CB -0.187 38.302 38.487 0.003 0.000 0.980 55 N HN 0.485 nan 8.380 nan 0.000 0.486 56 G N -0.920 107.923 108.800 0.072 0.000 2.189 56 G HA2 -0.356 3.604 3.960 0.000 0.000 0.267 56 G HA3 -0.356 3.604 3.960 0.000 0.000 0.267 56 G C -0.335 174.696 174.900 0.219 0.000 0.975 56 G CA 0.338 45.502 45.100 0.107 0.000 0.644 56 G HN 0.375 nan 8.290 nan 0.000 0.537 57 Y N 1.992 122.330 120.300 0.063 0.000 2.788 57 Y HA 0.371 4.921 4.550 0.000 0.000 0.341 57 Y C 1.574 177.525 175.900 0.085 0.000 1.258 57 Y CA 0.711 58.870 58.100 0.099 0.000 1.503 57 Y CB 0.476 39.024 38.460 0.148 0.000 1.325 57 Y HN 0.424 nan 8.280 nan 0.000 0.614 58 T N 0.908 115.576 114.554 0.191 0.000 2.888 58 T HA 0.922 5.272 4.350 0.000 0.000 0.288 58 T C -0.844 173.891 174.700 0.058 0.000 1.063 58 T CA -1.304 60.835 62.100 0.065 0.000 1.010 58 T CB 2.479 71.370 68.868 0.038 0.000 1.214 58 T HN 0.540 nan 8.240 nan 0.000 0.533 59 R N -0.205 120.218 120.500 -0.128 0.000 2.536 59 R HA 0.557 4.897 4.340 0.000 0.000 0.269 59 R C -2.011 174.129 176.300 -0.267 0.000 1.113 59 R CA -0.575 55.541 56.100 0.027 0.000 0.948 59 R CB 1.690 32.129 30.300 0.231 0.000 1.237 59 R HN 0.712 nan 8.270 nan 0.000 0.441 60 Y N 0.337 120.730 120.300 0.155 0.000 2.562 60 Y HA 0.688 5.238 4.550 0.000 0.000 0.343 60 Y C 0.250 176.238 175.900 0.146 0.000 1.025 60 Y CA -1.115 57.010 58.100 0.042 0.000 1.082 60 Y CB 1.994 40.453 38.460 -0.001 0.000 1.264 60 Y HN 0.686 nan 8.280 nan 0.000 0.478 61 A N 1.370 124.320 122.820 0.217 0.000 2.440 61 A HA 0.125 4.445 4.320 0.000 0.000 0.251 61 A C 0.901 178.574 177.584 0.147 0.000 1.089 61 A CA -0.235 51.942 52.037 0.233 0.000 0.779 61 A CB 0.037 19.125 19.000 0.146 0.000 1.022 61 A HN 0.937 nan 8.150 nan 0.000 0.492 62 D N 1.804 122.278 120.400 0.123 0.000 2.158 62 D HA -0.184 4.456 4.640 0.000 0.000 0.197 62 D C 2.187 178.486 176.300 -0.002 0.000 0.995 62 D CA 2.014 56.050 54.000 0.061 0.000 0.846 62 D CB -0.089 40.746 40.800 0.058 0.000 0.941 62 D HN 0.752 nan 8.370 nan 0.000 0.456 63 S N 0.037 115.727 115.700 -0.016 0.000 2.420 63 S HA -0.118 4.352 4.470 0.000 0.000 0.237 63 S C 2.021 176.506 174.600 -0.192 0.000 1.023 63 S CA 0.813 58.970 58.200 -0.073 0.000 0.991 63 S CB -0.159 63.010 63.200 -0.053 0.000 0.792 63 S HN 0.109 nan 8.310 nan 0.000 0.488 64 V N 0.450 120.221 119.914 -0.239 0.000 3.307 64 V HA 0.263 4.383 4.120 0.000 0.000 0.244 64 V C 0.902 176.820 176.094 -0.293 0.000 1.196 64 V CA -0.176 61.834 62.300 -0.483 0.000 1.132 64 V CB -0.107 31.424 31.823 -0.487 0.000 0.875 64 V HN 0.337 nan 8.190 nan 0.000 0.468 65 K N 0.679 120.985 120.400 -0.157 0.000 2.473 65 K HA 0.167 4.487 4.320 0.000 0.000 0.277 65 K C 1.274 177.715 176.600 -0.265 0.000 1.052 65 K CA 1.222 57.365 56.287 -0.239 0.000 1.114 65 K CB -0.004 32.465 32.500 -0.052 0.000 0.869 65 K HN 0.451 nan 8.250 nan 0.000 0.481 66 G N 4.085 112.673 108.800 -0.353 0.000 2.527 66 G HA2 -0.333 3.628 3.960 0.000 0.000 0.218 66 G HA3 -0.333 3.628 3.960 0.000 0.000 0.218 66 G C 0.987 175.828 174.900 -0.099 0.000 1.177 66 G CA 0.275 45.267 45.100 -0.181 0.000 0.695 66 G HN 0.678 nan 8.290 nan 0.000 0.517 67 R N -0.505 119.979 120.500 -0.026 0.000 2.161 67 R HA 0.322 4.662 4.340 0.000 0.000 0.213 67 R C 0.228 176.705 176.300 0.295 0.000 1.055 67 R CA 0.746 56.929 56.100 0.138 0.000 0.996 67 R CB 0.058 30.504 30.300 0.244 0.000 0.901 67 R HN 0.320 nan 8.270 nan 0.000 0.456 68 F N -0.107 119.734 119.950 -0.182 0.000 2.522 68 F HA 0.393 4.920 4.527 0.000 0.000 0.324 68 F C 0.100 175.814 175.800 -0.143 0.000 1.077 68 F CA -1.280 56.641 58.000 -0.132 0.000 0.944 68 F CB 2.092 41.063 39.000 -0.049 0.000 1.175 68 F HN -0.351 nan 8.300 nan 0.000 0.468 69 T N 3.877 118.495 114.554 0.108 0.000 2.879 69 T HA 0.521 4.871 4.350 0.000 0.000 0.290 69 T C -0.892 173.911 174.700 0.172 0.000 0.993 69 T CA -0.377 61.813 62.100 0.151 0.000 0.975 69 T CB 1.513 70.401 68.868 0.034 0.000 0.981 69 T HN 0.535 nan 8.240 nan 0.000 0.439 70 I N 3.603 124.341 120.570 0.280 0.000 2.377 70 I HA 0.695 4.865 4.170 0.000 0.000 0.293 70 I C -0.194 176.021 176.117 0.164 0.000 0.987 70 I CA -0.091 61.312 61.300 0.171 0.000 1.185 70 I CB 0.877 38.952 38.000 0.124 0.000 1.341 70 I HN 0.780 nan 8.210 nan 0.000 0.455 71 S N 5.707 121.512 115.700 0.175 0.000 2.661 71 S HA 0.962 5.432 4.470 0.000 0.000 0.285 71 S C -0.921 173.806 174.600 0.211 0.000 1.138 71 S CA -0.742 57.563 58.200 0.174 0.000 0.855 71 S CB 1.894 65.194 63.200 0.166 0.000 1.136 71 S HN 0.930 nan 8.310 nan 0.000 0.484 72 A N 0.329 123.246 122.820 0.160 0.000 2.486 72 A HA 0.757 5.077 4.320 0.000 0.000 0.300 72 A C -1.822 175.825 177.584 0.106 0.000 1.048 72 A CA -0.553 51.531 52.037 0.077 0.000 0.696 72 A CB 1.719 20.714 19.000 -0.008 0.000 1.278 72 A HN 0.881 nan 8.150 nan 0.000 0.405 73 D N 1.332 121.789 120.400 0.095 0.000 2.462 73 D HA 0.405 5.045 4.640 0.000 0.000 0.245 73 D C 1.264 177.562 176.300 -0.003 0.000 1.122 73 D CA 0.335 54.391 54.000 0.093 0.000 0.864 73 D CB 1.205 42.129 40.800 0.206 0.000 1.098 73 D HN 0.469 nan 8.370 nan 0.000 0.541 74 T N 0.065 114.598 114.554 -0.034 0.000 2.929 74 T HA -0.181 4.169 4.350 0.000 0.000 0.271 74 T C 1.747 176.410 174.700 -0.062 0.000 1.085 74 T CA 1.282 63.340 62.100 -0.071 0.000 1.125 74 T CB -0.298 68.522 68.868 -0.081 0.000 0.874 74 T HN 0.318 nan 8.240 nan 0.000 0.494 75 S N 1.360 117.040 115.700 -0.033 0.000 2.461 75 S HA 0.122 4.592 4.470 0.000 0.000 0.228 75 S C 1.830 176.413 174.600 -0.029 0.000 1.005 75 S CA 0.095 58.277 58.200 -0.030 0.000 0.942 75 S CB -0.256 62.935 63.200 -0.016 0.000 0.776 75 S HN 0.502 nan 8.310 nan 0.000 0.514 76 K N 0.678 121.068 120.400 -0.018 0.000 2.367 76 K HA 0.213 4.533 4.320 0.000 0.000 0.194 76 K C 0.108 176.665 176.600 -0.073 0.000 1.027 76 K CA 0.113 56.389 56.287 -0.019 0.000 1.075 76 K CB -0.012 32.510 32.500 0.037 0.000 0.845 76 K HN 0.233 nan 8.250 nan 0.000 0.529 77 N N 1.138 119.773 118.700 -0.109 0.000 2.741 77 N HA -0.132 4.608 4.740 0.000 0.000 0.251 77 N C -1.272 174.109 175.510 -0.215 0.000 1.112 77 N CA 1.131 54.073 53.050 -0.179 0.000 0.750 77 N CB -1.118 37.254 38.487 -0.191 0.000 1.119 77 N HN 0.091 nan 8.380 nan 0.000 0.561 78 T N -0.481 113.940 114.554 -0.222 0.000 2.912 78 T HA 0.875 5.225 4.350 0.000 0.000 0.288 78 T C -0.069 174.328 174.700 -0.506 0.000 1.030 78 T CA 0.060 61.944 62.100 -0.360 0.000 1.020 78 T CB 2.037 70.685 68.868 -0.367 0.000 1.056 78 T HN 0.347 nan 8.240 nan 0.000 0.480 79 A N 1.487 123.996 122.820 -0.519 0.000 2.423 79 A HA 0.913 5.233 4.320 0.000 0.000 0.304 79 A C -1.977 175.403 177.584 -0.339 0.000 1.104 79 A CA -0.735 51.101 52.037 -0.334 0.000 0.757 79 A CB 1.155 20.118 19.000 -0.062 0.000 1.313 79 A HN 0.783 nan 8.150 nan 0.000 0.423 80 Y N -1.014 119.428 120.300 0.236 0.000 2.571 80 Y HA 0.652 5.202 4.550 0.000 0.000 0.341 80 Y C -0.853 175.042 175.900 -0.008 0.000 1.076 80 Y CA -0.732 57.440 58.100 0.119 0.000 1.029 80 Y CB 2.303 40.768 38.460 0.008 0.000 1.308 80 Y HN 0.649 nan 8.280 nan 0.000 0.461 81 L N 2.523 123.639 121.223 -0.178 0.000 2.441 81 L HA 0.565 4.905 4.340 0.000 0.000 0.270 81 L C -1.247 175.360 176.870 -0.440 0.000 0.973 81 L CA -0.559 54.003 54.840 -0.464 0.000 0.842 81 L CB 1.791 43.154 42.059 -1.160 0.000 1.239 81 L HN 0.675 nan 8.230 nan 0.000 0.406 82 Q N 4.780 124.393 119.800 -0.312 0.000 2.331 82 Q HA 0.604 4.944 4.340 0.000 0.000 0.257 82 Q C -1.380 174.318 176.000 -0.505 0.000 0.957 82 Q CA 0.270 55.880 55.803 -0.323 0.000 0.923 82 Q CB 1.186 29.812 28.738 -0.187 0.000 1.212 82 Q HN 0.695 nan 8.270 nan 0.000 0.443 83 M N 3.900 123.111 119.600 -0.649 0.000 2.227 83 M HA 0.496 4.977 4.480 0.000 0.000 0.335 83 M C -0.711 175.286 176.300 -0.506 0.000 1.053 83 M CA -0.496 54.176 55.300 -1.047 0.000 0.973 83 M CB 1.497 33.381 32.600 -1.194 0.000 1.623 83 M HN 0.552 nan 8.290 nan 0.000 0.434 84 N N 0.359 118.893 118.700 -0.276 0.000 2.453 84 N HA 0.366 5.106 4.740 0.000 0.000 0.290 84 N C -0.483 175.038 175.510 0.019 0.000 1.250 84 N CA -0.331 52.660 53.050 -0.099 0.000 0.815 84 N CB 1.741 40.192 38.487 -0.060 0.000 1.381 84 N HN 0.769 nan 8.380 nan 0.000 0.510 85 S N -0.565 115.144 115.700 0.015 0.000 3.268 85 S HA -0.231 4.239 4.470 0.000 0.000 0.347 85 S C 0.246 174.903 174.600 0.095 0.000 0.925 85 S CA 0.134 58.361 58.200 0.045 0.000 1.286 85 S CB -1.987 61.237 63.200 0.040 0.000 0.890 85 S HN 0.476 nan 8.310 nan 0.000 0.495 86 L N 1.469 122.739 121.223 0.078 0.000 2.698 86 L HA 0.063 4.403 4.340 0.000 0.000 0.272 86 L C 1.445 178.378 176.870 0.105 0.000 1.154 86 L CA 0.464 55.371 54.840 0.113 0.000 0.964 86 L CB -0.052 42.032 42.059 0.042 0.000 1.272 86 L HN 0.468 nan 8.230 nan 0.000 0.483 87 R N 2.265 122.839 120.500 0.124 0.000 2.560 87 R HA 0.262 4.602 4.340 0.000 0.000 0.270 87 R C 1.241 177.601 176.300 0.100 0.000 1.074 87 R CA 0.017 56.172 56.100 0.091 0.000 1.140 87 R CB 0.876 31.221 30.300 0.075 0.000 1.073 87 R HN 0.727 nan 8.270 nan 0.000 0.527 88 A N 2.094 124.965 122.820 0.085 0.000 2.084 88 A HA -0.211 4.109 4.320 0.000 0.000 0.221 88 A C 1.494 179.140 177.584 0.104 0.000 1.161 88 A CA 1.614 53.709 52.037 0.096 0.000 0.653 88 A CB -0.333 18.715 19.000 0.080 0.000 0.802 88 A HN 0.787 nan 8.150 nan 0.000 0.457 89 E N 0.572 120.827 120.200 0.091 0.000 2.401 89 E HA -0.113 4.237 4.350 0.000 0.000 0.199 89 E C 0.714 177.380 176.600 0.110 0.000 1.023 89 E CA 1.080 57.532 56.400 0.085 0.000 0.859 89 E CB -0.102 29.636 29.700 0.063 0.000 0.780 89 E HN 0.581 nan 8.360 nan 0.000 0.523 90 D N -0.000 120.495 120.400 0.158 0.000 2.339 90 D HA 0.002 4.642 4.640 0.000 0.000 0.217 90 D C -0.228 176.234 176.300 0.270 0.000 1.050 90 D CA 0.307 54.458 54.000 0.251 0.000 0.856 90 D CB 0.232 41.231 40.800 0.332 0.000 0.922 90 D HN 0.037 nan 8.370 nan 0.000 0.518 91 T N 1.539 116.202 114.554 0.182 0.000 2.751 91 T HA 0.485 4.835 4.350 0.000 0.000 0.290 91 T C 0.247 175.013 174.700 0.109 0.000 0.919 91 T CA -0.185 62.014 62.100 0.165 0.000 1.136 91 T CB 1.108 70.061 68.868 0.140 0.000 0.875 91 T HN 0.101 nan 8.240 nan 0.000 0.532 92 A N 3.189 126.060 122.820 0.085 0.000 2.536 92 A HA 0.724 5.044 4.320 0.000 0.000 0.293 92 A C -1.091 176.429 177.584 -0.107 0.000 1.119 92 A CA -0.784 51.202 52.037 -0.085 0.000 0.654 92 A CB 0.901 19.719 19.000 -0.303 0.000 1.291 92 A HN 0.543 nan 8.150 nan 0.000 0.439 93 V N 0.343 120.156 119.914 -0.168 0.000 2.532 93 V HA 0.553 4.673 4.120 0.000 0.000 0.295 93 V C -1.270 174.628 176.094 -0.327 0.000 1.041 93 V CA -0.156 62.044 62.300 -0.166 0.000 0.926 93 V CB 1.150 32.839 31.823 -0.223 0.000 0.992 93 V HN 0.681 nan 8.190 nan 0.000 0.457 94 Y N 3.104 123.318 120.300 -0.143 0.000 2.350 94 Y HA 0.628 5.178 4.550 0.000 0.000 0.338 94 Y C -0.733 175.200 175.900 0.055 0.000 0.961 94 Y CA -0.729 57.421 58.100 0.083 0.000 1.100 94 Y CB 1.714 40.330 38.460 0.260 0.000 1.179 94 Y HN 0.518 nan 8.280 nan 0.000 0.454 95 Y N 2.211 122.808 120.300 0.494 0.000 2.341 95 Y HA 0.519 5.069 4.550 0.000 0.000 0.338 95 Y C 0.242 176.150 175.900 0.012 0.000 0.965 95 Y CA -1.436 56.852 58.100 0.314 0.000 1.108 95 Y CB 1.084 39.831 38.460 0.478 0.000 1.180 95 Y HN 0.729 nan 8.280 nan 0.000 0.458 96 c N 0.652 119.094 118.600 -0.264 0.000 2.325 96 c HA 0.976 5.546 4.570 0.000 0.000 0.370 96 c C 0.297 174.183 174.090 -0.341 0.000 1.217 96 c CA -0.559 55.352 56.329 -0.696 0.000 2.254 96 c CB 0.753 42.495 42.510 -1.281 0.000 2.282 96 c HN 0.968 nan 8.230 nan 0.000 0.564 97 S N 0.120 115.572 115.700 -0.414 0.000 2.661 97 S HA 0.817 5.287 4.470 0.000 0.000 0.268 97 S C -1.070 173.404 174.600 -0.209 0.000 1.162 97 S CA -1.009 56.941 58.200 -0.417 0.000 0.817 97 S CB 1.242 63.782 63.200 -1.101 0.000 1.141 97 S HN 1.311 nan 8.310 nan 0.000 0.477 98 R N -0.828 119.608 120.500 -0.107 0.000 2.930 98 R HA 0.759 5.099 4.340 0.000 0.000 0.257 98 R C -1.842 174.567 176.300 0.181 0.000 1.107 98 R CA -0.919 55.224 56.100 0.071 0.000 0.999 98 R CB 0.826 31.170 30.300 0.073 0.000 1.209 98 R HN 0.582 nan 8.270 nan 0.000 0.486 99 W N 0.953 122.310 121.300 0.095 0.000 2.361 99 W HA 0.399 5.059 4.660 0.000 0.000 0.314 99 W C 0.882 177.317 176.519 -0.140 0.000 1.041 99 W CA -1.198 56.143 57.345 -0.007 0.000 1.241 99 W CB 1.659 31.175 29.460 0.092 0.000 1.279 99 W HN 1.053 nan 8.180 nan 0.000 0.436 100 G N 1.678 110.361 108.800 -0.195 0.000 2.450 100 G HA2 0.020 3.980 3.960 0.000 0.000 0.220 100 G HA3 0.020 3.980 3.960 0.000 0.000 0.220 100 G C 1.516 176.220 174.900 -0.326 0.000 1.130 100 G CA 1.415 46.281 45.100 -0.391 0.000 0.760 100 G HN 1.013 nan 8.290 nan 0.000 0.557 101 G N 0.453 108.991 108.800 -0.437 0.000 3.078 101 G HA2 -0.357 3.603 3.960 0.000 0.000 0.227 101 G HA3 -0.357 3.603 3.960 0.000 0.000 0.227 101 G C 0.335 174.935 174.900 -0.499 0.000 1.306 101 G CA 0.589 45.381 45.100 -0.513 0.000 0.841 101 G HN 0.579 nan 8.290 nan 0.000 0.530 102 D N 2.010 122.207 120.400 -0.337 0.000 2.385 102 D HA 0.431 5.071 4.640 0.000 0.000 0.260 102 D C 1.339 177.535 176.300 -0.173 0.000 1.326 102 D CA 1.909 55.783 54.000 -0.211 0.000 1.023 102 D CB -0.146 40.573 40.800 -0.134 0.000 1.083 102 D HN 1.338 nan 8.370 nan 0.000 0.517 103 G N 1.859 110.592 108.800 -0.112 0.000 2.358 103 G HA2 -0.250 3.710 3.960 0.000 0.000 0.224 103 G HA3 -0.250 3.710 3.960 0.000 0.000 0.224 103 G C 0.135 175.112 174.900 0.129 0.000 1.073 103 G CA 0.136 45.275 45.100 0.066 0.000 0.635 103 G HN 0.580 nan 8.290 nan 0.000 0.509 104 F N -2.265 117.498 119.950 -0.312 0.000 2.650 104 F HA 0.718 5.246 4.527 0.000 0.000 0.310 104 F C -0.280 175.192 175.800 -0.545 0.000 1.112 104 F CA -2.489 55.293 58.000 -0.364 0.000 0.986 104 F CB 0.288 39.169 39.000 -0.197 0.000 1.285 104 F HN -0.066 nan 8.300 nan 0.000 0.440 105 Y N 1.824 121.898 120.300 -0.376 0.000 2.537 105 Y HA 0.641 5.191 4.550 0.000 0.000 0.303 105 Y C 1.103 176.450 175.900 -0.922 0.000 1.176 105 Y CA -0.119 57.319 58.100 -1.104 0.000 1.273 105 Y CB -0.381 37.206 38.460 -1.456 0.000 1.110 105 Y HN 0.855 nan 8.280 nan 0.000 0.518 106 A N 0.439 123.223 122.820 -0.059 0.000 2.304 106 A HA 0.497 4.817 4.320 0.000 0.000 0.271 106 A C 0.186 177.933 177.584 0.271 0.000 1.091 106 A CA -0.562 51.564 52.037 0.148 0.000 0.812 106 A CB 0.340 19.512 19.000 0.288 0.000 1.056 106 A HN 0.382 nan 8.150 nan 0.000 0.489 107 M N 2.442 122.218 119.600 0.294 0.000 2.852 107 M HA 0.109 4.589 4.480 0.000 0.000 0.321 107 M C 0.136 176.605 176.300 0.281 0.000 1.337 107 M CA -0.454 54.981 55.300 0.224 0.000 1.406 107 M CB 0.261 32.861 32.600 -0.000 0.000 1.152 107 M HN 0.904 nan 8.290 nan 0.000 0.508 108 D N 1.691 122.241 120.400 0.249 0.000 2.077 108 D HA -0.148 4.492 4.640 0.000 0.000 0.196 108 D C 0.048 176.331 176.300 -0.028 0.000 0.986 108 D CA 1.569 55.661 54.000 0.153 0.000 0.829 108 D CB -0.299 40.627 40.800 0.210 0.000 0.983 108 D HN 0.311 nan 8.370 nan 0.000 0.453 109 Y N -0.777 119.587 120.300 0.107 0.000 2.334 109 Y HA 0.394 4.944 4.550 0.000 0.000 0.328 109 Y C -0.201 175.756 175.900 0.094 0.000 1.130 109 Y CA -0.896 57.282 58.100 0.130 0.000 1.163 109 Y CB 1.005 39.466 38.460 0.001 0.000 1.207 109 Y HN -0.066 nan 8.280 nan 0.000 0.471 110 W N 0.466 121.845 121.300 0.131 0.000 2.864 110 W HA 0.684 5.344 4.660 -0.000 0.000 0.343 110 W C 0.201 176.800 176.519 0.134 0.000 1.109 110 W CA -1.353 56.046 57.345 0.090 0.000 1.192 110 W CB 1.365 30.819 29.460 -0.012 0.000 1.426 110 W HN 0.674 nan 8.180 nan 0.000 0.529 111 G N 0.440 109.475 108.800 0.392 0.000 2.535 111 G HA2 0.284 4.244 3.960 0.000 0.000 0.303 111 G HA3 0.284 4.244 3.960 0.000 0.000 0.303 111 G C 0.570 175.732 174.900 0.437 0.000 1.237 111 G CA -0.466 44.829 45.100 0.324 0.000 0.986 111 G HN 0.558 nan 8.290 nan 0.000 0.494 112 Q N -0.532 119.455 119.800 0.311 0.000 2.364 112 Q HA 0.211 4.551 4.340 0.000 0.000 0.207 112 Q C 0.961 177.135 176.000 0.289 0.000 0.970 112 Q CA 0.948 56.926 55.803 0.292 0.000 0.888 112 Q CB -0.252 28.591 28.738 0.175 0.000 0.951 112 Q HN 1.627 nan 8.270 nan 0.000 0.469 113 G N 0.856 109.769 108.800 0.189 0.000 2.690 113 G HA2 -0.121 3.839 3.960 0.000 0.000 0.686 113 G HA3 -0.121 3.839 3.960 0.000 0.000 0.686 113 G C -0.469 174.428 174.900 -0.005 0.000 1.277 113 G CA -0.320 44.691 45.100 -0.149 0.000 0.799 113 G HN 0.598 nan 8.290 nan 0.000 0.613 114 T N -1.008 113.561 114.554 0.025 0.000 2.971 114 T HA 0.633 4.983 4.350 0.000 0.000 0.304 114 T C -0.033 174.731 174.700 0.106 0.000 1.038 114 T CA -0.791 61.355 62.100 0.077 0.000 1.007 114 T CB 1.953 70.888 68.868 0.112 0.000 1.055 114 T HN 1.084 nan 8.240 nan 0.000 0.451 115 L N 3.482 124.742 121.223 0.061 0.000 2.361 115 L HA 0.452 4.792 4.340 0.000 0.000 0.278 115 L C -0.718 176.207 176.870 0.092 0.000 1.113 115 L CA -0.461 54.422 54.840 0.072 0.000 0.849 115 L CB 0.637 42.712 42.059 0.026 0.000 1.155 115 L HN 0.603 nan 8.230 nan 0.000 0.452 116 V N 3.988 124.002 119.914 0.167 0.000 2.334 116 V HA 0.292 4.412 4.120 0.000 0.000 0.281 116 V C 0.108 176.289 176.094 0.144 0.000 1.016 116 V CA -0.503 61.882 62.300 0.143 0.000 0.832 116 V CB 1.674 33.617 31.823 0.199 0.000 0.999 116 V HN 0.739 nan 8.190 nan 0.000 0.439 117 T N 4.590 119.204 114.554 0.099 0.000 2.758 117 T HA 0.466 4.816 4.350 0.000 0.000 0.285 117 T C -0.172 174.610 174.700 0.136 0.000 0.981 117 T CA -0.368 61.801 62.100 0.116 0.000 0.965 117 T CB 1.554 70.467 68.868 0.075 0.000 0.927 117 T HN 0.294 nan 8.240 nan 0.000 0.448 118 V N 3.606 123.610 119.914 0.150 0.000 2.304 118 V HA 0.640 4.760 4.120 0.000 0.000 0.269 118 V C 0.128 176.311 176.094 0.149 0.000 1.036 118 V CA -0.197 62.181 62.300 0.130 0.000 0.840 118 V CB 0.802 32.697 31.823 0.121 0.000 1.036 118 V HN 0.940 nan 8.190 nan 0.000 0.466 119 S N 2.740 118.535 115.700 0.157 0.000 2.550 119 S HA 0.401 4.871 4.470 0.000 0.000 0.270 119 S C 0.823 175.472 174.600 0.081 0.000 1.145 119 S CA -0.299 57.986 58.200 0.142 0.000 0.852 119 S CB 2.403 65.752 63.200 0.249 0.000 1.119 119 S HN 0.507 nan 8.310 nan 0.000 0.465 120 S N 1.460 117.169 115.700 0.015 0.000 2.461 120 S HA 0.247 4.717 4.470 0.000 0.000 0.228 120 S C 0.839 175.408 174.600 -0.052 0.000 1.005 120 S CA 0.590 58.781 58.200 -0.016 0.000 0.942 120 S CB -0.250 62.931 63.200 -0.031 0.000 0.776 120 S HN 0.899 nan 8.310 nan 0.000 0.514 121 A N 2.476 125.217 122.820 -0.132 0.000 2.492 121 A HA 0.439 4.759 4.320 0.000 0.000 0.254 121 A C 0.618 178.134 177.584 -0.114 0.000 1.091 121 A CA -0.374 51.498 52.037 -0.276 0.000 0.768 121 A CB 0.082 18.584 19.000 -0.830 0.000 1.028 121 A HN 0.388 nan 8.150 nan 0.000 0.498 122 S N 2.905 118.570 115.700 -0.058 0.000 2.565 122 S HA 0.368 4.838 4.470 0.000 0.000 0.274 122 S C 0.360 175.055 174.600 0.157 0.000 1.309 122 S CA -0.190 58.043 58.200 0.054 0.000 1.043 122 S CB 0.214 63.431 63.200 0.029 0.000 0.939 122 S HN 0.751 nan 8.310 nan 0.000 0.504 123 T N 3.570 118.259 114.554 0.225 0.000 2.891 123 T HA 0.115 4.465 4.350 0.000 0.000 0.296 123 T C 0.025 174.869 174.700 0.240 0.000 1.025 123 T CA 0.468 62.738 62.100 0.284 0.000 1.149 123 T CB -0.156 68.821 68.868 0.181 0.000 1.007 123 T HN 0.736 nan 8.240 nan 0.000 0.528 124 K N 1.277 121.866 120.400 0.316 0.000 2.498 124 K HA 0.595 4.915 4.320 0.000 0.000 0.254 124 K C -0.130 176.636 176.600 0.277 0.000 0.933 124 K CA -0.778 55.648 56.287 0.231 0.000 0.806 124 K CB 1.795 34.402 32.500 0.179 0.000 1.301 124 K HN 0.717 nan 8.250 nan 0.000 0.432 125 G N 2.274 111.192 108.800 0.197 0.000 2.491 125 G HA2 0.466 4.426 3.960 0.000 0.000 0.327 125 G HA3 0.466 4.426 3.960 0.000 0.000 0.327 125 G C -2.534 172.394 174.900 0.047 0.000 1.189 125 G CA -1.524 43.664 45.100 0.148 0.000 0.956 125 G HN 0.474 nan 8.290 nan 0.000 0.491 126 P HA 0.080 nan 4.420 nan 0.000 0.263 126 P C -0.241 177.003 177.300 -0.094 0.000 1.195 126 P CA 0.118 63.196 63.100 -0.038 0.000 0.762 126 P CB 0.851 32.469 31.700 -0.136 0.000 0.799 127 S N 2.341 117.955 115.700 -0.144 0.000 2.489 127 S HA 0.271 4.741 4.470 0.000 0.000 0.277 127 S C 0.355 174.610 174.600 -0.576 0.000 1.230 127 S CA -0.698 57.272 58.200 -0.383 0.000 1.053 127 S CB 0.783 63.697 63.200 -0.477 0.000 0.955 127 S HN 0.265 nan 8.310 nan 0.000 0.488 128 V N 4.658 124.241 119.914 -0.553 0.000 2.370 128 V HA 0.445 4.565 4.120 0.000 0.000 0.279 128 V C -0.978 174.881 176.094 -0.392 0.000 1.029 128 V CA -0.390 61.690 62.300 -0.368 0.000 0.870 128 V CB 0.136 31.839 31.823 -0.199 0.000 0.984 128 V HN 0.718 nan 8.190 nan 0.000 0.451 129 F N 6.683 126.653 119.950 0.035 0.000 2.477 129 F HA 0.524 5.052 4.527 0.000 0.000 0.335 129 F C -1.971 173.861 175.800 0.055 0.000 1.130 129 F CA -3.032 54.992 58.000 0.040 0.000 0.948 129 F CB 2.032 41.056 39.000 0.040 0.000 1.154 129 F HN 0.320 nan 8.300 nan 0.000 0.439 130 P HA 0.094 nan 4.420 nan 0.000 0.267 130 P C -0.896 176.501 177.300 0.162 0.000 1.200 130 P CA 0.136 63.349 63.100 0.189 0.000 0.772 130 P CB 1.156 32.949 31.700 0.156 0.000 0.855 131 L N 1.967 123.284 121.223 0.156 0.000 2.388 131 L HA 0.573 4.913 4.340 0.000 0.000 0.267 131 L C 0.269 177.197 176.870 0.097 0.000 0.995 131 L CA -0.763 54.144 54.840 0.112 0.000 0.864 131 L CB 1.560 43.688 42.059 0.115 0.000 1.216 131 L HN 0.359 nan 8.230 nan 0.000 0.430 132 A N 4.432 127.295 122.820 0.072 0.000 2.324 132 A HA 0.887 5.207 4.320 0.000 0.000 0.330 132 A C -2.317 175.287 177.584 0.033 0.000 1.165 132 A CA -1.480 50.593 52.037 0.061 0.000 0.813 132 A CB 0.692 19.731 19.000 0.065 0.000 1.197 132 A HN 0.407 nan 8.150 nan 0.000 0.484 133 P HA -0.017 nan 4.420 nan 0.000 0.275 133 P C 0.547 177.855 177.300 0.012 0.000 1.262 133 P CA 0.390 63.494 63.100 0.006 0.000 0.834 133 P CB 0.166 31.862 31.700 -0.006 0.000 1.098 134 S N -1.472 114.232 115.700 0.007 0.000 3.313 134 S HA -0.193 4.277 4.470 0.000 0.000 0.384 134 S C 1.237 175.842 174.600 0.009 0.000 0.956 134 S CA 0.860 59.064 58.200 0.008 0.000 1.212 134 S CB -1.872 61.335 63.200 0.012 0.000 0.892 134 S HN 0.635 nan 8.310 nan 0.000 0.469 135 S N -0.917 114.787 115.700 0.008 0.000 2.595 135 S HA 0.082 4.553 4.470 0.000 0.000 0.235 135 S C 1.181 175.783 174.600 0.004 0.000 0.974 135 S CA 1.092 59.296 58.200 0.006 0.000 0.942 135 S CB 0.166 63.369 63.200 0.005 0.000 0.766 135 S HN 0.570 nan 8.310 nan 0.000 0.536 136 K N 0.110 120.512 120.400 0.003 0.000 3.130 136 K HA 0.270 4.590 4.320 0.000 0.000 0.201 136 K C -0.199 176.403 176.600 0.003 0.000 1.981 136 K CA 0.559 56.848 56.287 0.002 0.000 1.473 136 K CB 0.187 32.687 32.500 0.001 0.000 2.283 136 K HN 0.135 nan 8.250 nan 0.000 0.609 137 S N 0.633 116.334 115.700 0.002 0.000 2.449 137 S HA 0.358 4.828 4.470 0.000 0.000 0.310 137 S C 0.720 175.322 174.600 0.003 0.000 1.096 137 S CA 0.057 58.258 58.200 0.002 0.000 1.095 137 S CB 1.253 64.453 63.200 0.001 0.000 1.007 137 S HN 0.403 nan 8.310 nan 0.000 0.474 138 T N 1.694 116.251 114.554 0.004 0.000 2.894 138 T HA 0.122 4.472 4.350 0.000 0.000 0.258 138 T C 1.082 175.784 174.700 0.004 0.000 1.043 138 T CA 0.448 62.552 62.100 0.006 0.000 1.141 138 T CB -0.248 68.625 68.868 0.008 0.000 0.873 138 T HN 0.461 nan 8.240 nan 0.000 0.449 139 S N -0.069 115.633 115.700 0.003 0.000 2.610 139 S HA 0.624 5.094 4.470 0.000 0.000 0.273 139 S C 0.862 175.462 174.600 -0.001 0.000 1.274 139 S CA -0.004 58.197 58.200 0.002 0.000 1.023 139 S CB 0.966 64.167 63.200 0.003 0.000 0.962 139 S HN 0.736 nan 8.310 nan 0.000 0.523 140 G N 1.355 110.154 108.800 -0.002 0.000 4.315 140 G HA2 0.441 4.401 3.960 0.000 0.000 0.190 140 G HA3 0.441 4.401 3.960 0.000 0.000 0.190 140 G C 0.614 175.511 174.900 -0.006 0.000 1.222 140 G CA 0.400 45.497 45.100 -0.005 0.000 1.019 140 G HN 1.708 nan 8.290 nan 0.000 0.362 141 G N -1.145 107.650 108.800 -0.008 0.000 4.025 141 G HA2 0.103 4.063 3.960 0.000 0.000 0.195 141 G HA3 0.103 4.063 3.960 0.000 0.000 0.195 141 G C -0.028 174.864 174.900 -0.015 0.000 1.546 141 G CA 0.946 46.041 45.100 -0.008 0.000 1.007 141 G HN 1.154 nan 8.290 nan 0.000 0.388 142 T N 1.326 115.867 114.554 -0.021 0.000 2.809 142 T HA 0.733 5.083 4.350 0.000 0.000 0.284 142 T C -0.119 174.556 174.700 -0.041 0.000 0.992 142 T CA 0.713 62.791 62.100 -0.035 0.000 0.957 142 T CB 1.135 69.983 68.868 -0.034 0.000 0.942 142 T HN 1.222 nan 8.240 nan 0.000 0.439 143 A N 2.997 125.780 122.820 -0.062 0.000 2.306 143 A HA 0.936 5.256 4.320 0.000 0.000 0.330 143 A C -0.153 177.363 177.584 -0.112 0.000 1.146 143 A CA -0.673 51.320 52.037 -0.074 0.000 0.827 143 A CB 0.888 19.842 19.000 -0.077 0.000 1.178 143 A HN 1.016 nan 8.150 nan 0.000 0.490 144 A N 1.389 124.152 122.820 -0.095 0.000 2.365 144 A HA 0.774 5.094 4.320 0.000 0.000 0.318 144 A C -0.573 176.948 177.584 -0.106 0.000 1.091 144 A CA -0.518 51.450 52.037 -0.114 0.000 0.763 144 A CB 0.761 19.727 19.000 -0.056 0.000 1.248 144 A HN 1.671 nan 8.150 nan 0.000 0.442 145 L N -0.224 120.905 121.223 -0.157 0.000 2.424 145 L HA 1.060 5.400 4.340 0.000 0.000 0.258 145 L C -0.160 176.679 176.870 -0.053 0.000 0.995 145 L CA -0.672 54.117 54.840 -0.086 0.000 0.821 145 L CB 1.783 43.776 42.059 -0.110 0.000 1.383 145 L HN 1.009 nan 8.230 nan 0.000 0.410 146 G N -0.212 108.675 108.800 0.146 0.000 2.682 146 G HA2 0.611 4.571 3.960 0.000 0.000 0.303 146 G HA3 0.611 4.571 3.960 0.000 0.000 0.303 146 G C -1.986 173.179 174.900 0.443 0.000 1.341 146 G CA -0.569 44.745 45.100 0.358 0.000 0.784 146 G HN 0.764 nan 8.290 nan 0.000 0.497 147 c N -0.284 118.579 118.600 0.437 0.000 2.441 147 c HA 0.645 5.215 4.570 0.000 0.000 0.318 147 c C -0.429 173.783 174.090 0.202 0.000 1.222 147 c CA -0.554 55.916 56.329 0.235 0.000 1.474 147 c CB 0.673 43.218 42.510 0.059 0.000 2.125 147 c HN 0.722 nan 8.230 nan 0.000 0.479 148 L N 5.155 126.493 121.223 0.191 0.000 2.272 148 L HA 0.548 4.888 4.340 0.000 0.000 0.284 148 L C -0.405 176.561 176.870 0.160 0.000 1.045 148 L CA 0.256 55.211 54.840 0.193 0.000 0.842 148 L CB 0.664 42.860 42.059 0.230 0.000 1.224 148 L HN 0.517 nan 8.230 nan 0.000 0.430 149 V N 5.887 125.880 119.914 0.131 0.000 2.356 149 V HA 0.315 4.435 4.120 0.000 0.000 0.258 149 V C 0.480 176.690 176.094 0.193 0.000 1.065 149 V CA -0.311 62.051 62.300 0.103 0.000 0.935 149 V CB 0.060 31.935 31.823 0.087 0.000 1.061 149 V HN 0.673 nan 8.190 nan 0.000 0.484 150 K N 2.938 123.422 120.400 0.141 0.000 2.259 150 K HA 0.344 4.665 4.320 0.000 0.000 0.252 150 K C -0.493 176.189 176.600 0.136 0.000 0.936 150 K CA -0.633 55.753 56.287 0.165 0.000 0.810 150 K CB 1.264 33.900 32.500 0.226 0.000 1.143 150 K HN 0.674 nan 8.250 nan 0.000 0.427 151 D N 2.041 122.489 120.400 0.079 0.000 2.718 151 D HA -0.215 4.425 4.640 0.000 0.000 0.242 151 D C -0.940 175.408 176.300 0.079 0.000 1.123 151 D CA 1.093 55.116 54.000 0.037 0.000 0.690 151 D CB -1.466 39.371 40.800 0.061 0.000 1.059 151 D HN 0.449 nan 8.370 nan 0.000 0.429 152 Y N -1.664 118.680 120.300 0.073 0.000 2.487 152 Y HA 0.767 5.317 4.550 0.000 0.000 0.337 152 Y C -0.781 175.270 175.900 0.251 0.000 1.076 152 Y CA -1.623 56.487 58.100 0.016 0.000 1.115 152 Y CB 1.327 39.588 38.460 -0.331 0.000 1.235 152 Y HN -0.063 nan 8.280 nan 0.000 0.468 153 F N 4.418 124.558 119.950 0.317 0.000 2.591 153 F HA 0.666 5.193 4.527 -0.000 0.000 0.309 153 F C -2.670 173.426 175.800 0.494 0.000 1.098 153 F CA -2.406 55.812 58.000 0.362 0.000 0.937 153 F CB 2.529 41.632 39.000 0.170 0.000 1.250 153 F HN 0.442 nan 8.300 nan 0.000 0.447 154 P HA 0.172 nan 4.420 nan 0.000 0.338 154 P C -0.958 176.346 177.300 0.007 0.000 1.308 154 P CA -0.176 62.541 63.100 -0.638 0.000 0.753 154 P CB 0.928 32.283 31.700 -0.574 0.000 1.579 155 E N 0.181 120.290 120.200 -0.151 0.000 2.349 155 E HA 0.282 4.632 4.350 0.000 0.000 0.265 155 E C -1.739 174.848 176.600 -0.021 0.000 1.064 155 E CA -1.196 55.156 56.400 -0.080 0.000 0.886 155 E CB 0.304 29.847 29.700 -0.262 0.000 1.036 155 E HN 0.424 nan 8.360 nan 0.000 0.413 156 P HA 0.337 nan 4.420 nan 0.000 0.288 156 P C -1.007 176.276 177.300 -0.029 0.000 1.297 156 P CA -0.584 62.502 63.100 -0.023 0.000 0.864 156 P CB 1.733 33.408 31.700 -0.041 0.000 1.237 157 V N -0.472 119.316 119.914 -0.210 0.000 2.815 157 V HA 0.538 4.658 4.120 0.000 0.000 0.314 157 V C -0.646 175.365 176.094 -0.138 0.000 1.064 157 V CA -0.327 61.811 62.300 -0.270 0.000 0.952 157 V CB 2.110 33.507 31.823 -0.711 0.000 1.020 157 V HN 0.647 nan 8.190 nan 0.000 0.439 158 T N 4.532 119.023 114.554 -0.104 0.000 2.864 158 T HA 0.492 4.842 4.350 0.000 0.000 0.299 158 T C -0.788 173.868 174.700 -0.074 0.000 1.011 158 T CA -0.244 61.819 62.100 -0.063 0.000 0.975 158 T CB 1.177 70.018 68.868 -0.045 0.000 0.962 158 T HN 0.496 nan 8.240 nan 0.000 0.448 159 V N 3.011 122.896 119.914 -0.050 0.000 2.407 159 V HA 0.682 4.802 4.120 0.000 0.000 0.278 159 V C 0.396 176.451 176.094 -0.066 0.000 1.037 159 V CA -0.540 61.707 62.300 -0.087 0.000 0.900 159 V CB 1.506 33.311 31.823 -0.031 0.000 0.983 159 V HN 0.831 nan 8.190 nan 0.000 0.459 160 S N 3.108 118.701 115.700 -0.179 0.000 2.677 160 S HA 0.783 5.253 4.470 0.000 0.000 0.304 160 S C -1.892 172.494 174.600 -0.357 0.000 1.108 160 S CA -0.566 57.571 58.200 -0.106 0.000 0.944 160 S CB 1.371 64.532 63.200 -0.064 0.000 1.127 160 S HN 0.612 nan 8.310 nan 0.000 0.511 161 W N 1.977 123.294 121.300 0.029 0.000 2.619 161 W HA 0.447 5.107 4.660 0.000 0.000 0.327 161 W C -0.019 176.526 176.519 0.043 0.000 1.027 161 W CA -0.389 56.986 57.345 0.050 0.000 1.233 161 W CB 0.757 30.256 29.460 0.065 0.000 1.370 161 W HN 0.806 nan 8.180 nan 0.000 0.453 162 N N 1.905 120.709 118.700 0.173 0.000 2.727 162 N HA -0.236 4.504 4.740 0.000 0.000 0.249 162 N C -0.008 175.536 175.510 0.057 0.000 1.048 162 N CA 1.635 54.748 53.050 0.105 0.000 0.714 162 N CB -1.697 36.871 38.487 0.134 0.000 0.959 162 N HN 0.463 nan 8.380 nan 0.000 0.544 163 S N -2.235 113.479 115.700 0.023 0.000 3.706 163 S HA -0.073 4.397 4.470 0.000 0.000 0.363 163 S C 1.332 175.949 174.600 0.027 0.000 0.999 163 S CA 1.670 59.876 58.200 0.010 0.000 1.143 163 S CB -1.609 61.592 63.200 0.001 0.000 0.902 163 S HN 1.654 nan 8.310 nan 0.000 0.476 164 G N -0.474 108.356 108.800 0.050 0.000 2.162 164 G HA2 -0.176 3.784 3.960 0.000 0.000 0.260 164 G HA3 -0.176 3.784 3.960 0.000 0.000 0.260 164 G C 0.732 175.672 174.900 0.066 0.000 0.976 164 G CA 0.843 45.979 45.100 0.060 0.000 0.655 164 G HN 1.777 nan 8.290 nan 0.000 0.533 165 A N -0.880 121.984 122.820 0.073 0.000 2.147 165 A HA 0.635 4.955 4.320 0.000 0.000 0.211 165 A C 1.164 178.794 177.584 0.077 0.000 1.160 165 A CA 0.918 52.992 52.037 0.061 0.000 0.781 165 A CB 0.256 19.284 19.000 0.047 0.000 0.842 165 A HN 0.929 nan 8.150 nan 0.000 0.475 166 L N 1.797 123.094 121.223 0.124 0.000 2.335 166 L HA 0.251 4.591 4.340 0.000 0.000 0.268 166 L C 0.845 177.779 176.870 0.108 0.000 1.037 166 L CA 0.018 54.932 54.840 0.123 0.000 0.895 166 L CB 1.136 43.315 42.059 0.201 0.000 1.266 166 L HN 0.407 nan 8.230 nan 0.000 0.439 167 T N -2.632 111.952 114.554 0.050 0.000 3.040 167 T HA 0.159 4.509 4.350 0.000 0.000 0.250 167 T C 0.787 175.466 174.700 -0.035 0.000 1.058 167 T CA -0.187 61.928 62.100 0.025 0.000 0.988 167 T CB 0.225 69.109 68.868 0.025 0.000 0.993 167 T HN 0.359 nan 8.240 nan 0.000 0.519 168 S N 1.281 116.949 115.700 -0.054 0.000 2.475 168 S HA 0.540 5.010 4.470 0.000 0.000 0.281 168 S C 1.216 175.714 174.600 -0.170 0.000 1.198 168 S CA -0.094 58.050 58.200 -0.093 0.000 1.063 168 S CB 0.727 63.891 63.200 -0.061 0.000 0.972 168 S HN 0.810 nan 8.310 nan 0.000 0.486 169 G N 2.187 110.855 108.800 -0.220 0.000 2.249 169 G HA2 -0.214 3.746 3.960 0.000 0.000 0.273 169 G HA3 -0.214 3.746 3.960 0.000 0.000 0.273 169 G C -0.060 174.554 174.900 -0.476 0.000 1.036 169 G CA -0.038 44.857 45.100 -0.342 0.000 0.824 169 G HN 0.668 nan 8.290 nan 0.000 0.504 170 V N 2.333 121.994 119.914 -0.421 0.000 2.364 170 V HA 0.462 4.582 4.120 0.000 0.000 0.272 170 V C -0.030 175.865 176.094 -0.332 0.000 1.036 170 V CA -0.727 61.358 62.300 -0.359 0.000 0.880 170 V CB 1.222 32.940 31.823 -0.176 0.000 0.991 170 V HN 0.397 nan 8.190 nan 0.000 0.460 171 H N 2.751 121.762 119.070 -0.098 0.000 2.860 171 H HA 0.345 4.901 4.556 0.000 0.000 0.312 171 H C 0.153 175.447 175.328 -0.057 0.000 0.995 171 H CA -0.510 55.437 56.048 -0.168 0.000 1.311 171 H CB 1.765 31.330 29.762 -0.329 0.000 1.478 171 H HN 0.670 nan 8.280 nan 0.000 0.508 172 T N 1.459 116.071 114.554 0.098 0.000 2.753 172 T HA 0.447 4.797 4.350 0.000 0.000 0.297 172 T C 0.183 174.948 174.700 0.109 0.000 0.981 172 T CA -0.586 61.639 62.100 0.208 0.000 0.956 172 T CB 0.011 68.987 68.868 0.181 0.000 0.936 172 T HN 0.037 nan 8.240 nan 0.000 0.463 173 F N 2.999 123.020 119.950 0.120 0.000 2.403 173 F HA 0.461 4.988 4.527 -0.000 0.000 0.320 173 F C -1.566 174.283 175.800 0.081 0.000 1.176 173 F CA -2.132 55.920 58.000 0.086 0.000 1.206 173 F CB -0.302 38.745 39.000 0.077 0.000 1.235 173 F HN 0.397 nan 8.300 nan 0.000 0.565 174 P HA 0.100 nan 4.420 nan 0.000 0.266 174 P C -1.031 176.381 177.300 0.186 0.000 1.193 174 P CA 0.000 63.201 63.100 0.167 0.000 0.770 174 P CB 0.335 32.119 31.700 0.141 0.000 0.836 175 A N 2.599 125.506 122.820 0.144 0.000 2.351 175 A HA 0.415 4.735 4.320 0.000 0.000 0.257 175 A C -0.412 177.295 177.584 0.205 0.000 1.087 175 A CA -0.262 51.879 52.037 0.174 0.000 0.798 175 A CB 0.434 19.481 19.000 0.078 0.000 1.033 175 A HN 0.382 nan 8.150 nan 0.000 0.488 176 V N 3.518 123.576 119.914 0.240 0.000 2.378 176 V HA 0.189 4.309 4.120 0.000 0.000 0.288 176 V C -0.287 175.907 176.094 0.166 0.000 1.016 176 V CA -0.652 61.760 62.300 0.187 0.000 0.840 176 V CB 1.459 33.344 31.823 0.104 0.000 0.994 176 V HN 0.803 nan 8.190 nan 0.000 0.431 177 L N 6.304 127.589 121.223 0.103 0.000 2.456 177 L HA 0.286 4.626 4.340 0.000 0.000 0.277 177 L C 0.661 177.464 176.870 -0.112 0.000 1.124 177 L CA 0.612 55.350 54.840 -0.170 0.000 0.880 177 L CB 0.743 42.718 42.059 -0.140 0.000 1.192 177 L HN 0.768 nan 8.230 nan 0.000 0.463 178 Q N 2.253 121.961 119.800 -0.154 0.000 2.524 178 Q HA -0.023 4.317 4.340 0.000 0.000 0.246 178 Q C 1.269 177.217 176.000 -0.087 0.000 1.063 178 Q CA 0.038 55.783 55.803 -0.096 0.000 0.945 178 Q CB 0.625 29.306 28.738 -0.095 0.000 1.292 178 Q HN 0.677 nan 8.270 nan 0.000 0.518 179 S N 0.343 116.009 115.700 -0.057 0.000 2.400 179 S HA -0.175 4.295 4.470 0.000 0.000 0.232 179 S C 1.803 176.364 174.600 -0.064 0.000 1.025 179 S CA 1.546 59.716 58.200 -0.049 0.000 0.993 179 S CB -0.261 62.919 63.200 -0.034 0.000 0.808 179 S HN 0.730 nan 8.310 nan 0.000 0.478 180 S N 0.245 115.902 115.700 -0.072 0.000 2.584 180 S HA 0.099 4.569 4.470 0.000 0.000 0.240 180 S C 1.513 176.039 174.600 -0.123 0.000 0.975 180 S CA 1.394 59.544 58.200 -0.083 0.000 0.949 180 S CB -0.751 62.409 63.200 -0.068 0.000 0.761 180 S HN 0.952 nan 8.310 nan 0.000 0.536 181 G N 0.116 108.827 108.800 -0.148 0.000 2.189 181 G HA2 -0.251 3.709 3.960 0.000 0.000 0.267 181 G HA3 -0.251 3.709 3.960 0.000 0.000 0.267 181 G C -0.025 174.725 174.900 -0.250 0.000 0.975 181 G CA 0.751 45.734 45.100 -0.195 0.000 0.644 181 G HN 0.593 nan 8.290 nan 0.000 0.537 182 L N -0.604 120.478 121.223 -0.234 0.000 2.344 182 L HA 0.699 5.039 4.340 0.000 0.000 0.272 182 L C 0.547 177.154 176.870 -0.438 0.000 1.035 182 L CA -1.547 53.158 54.840 -0.226 0.000 0.807 182 L CB 0.957 42.953 42.059 -0.104 0.000 1.237 182 L HN 0.065 nan 8.230 nan 0.000 0.442 183 Y N 0.057 120.154 120.300 -0.339 0.000 2.374 183 Y HA 0.483 5.033 4.550 -0.000 0.000 0.322 183 Y C 0.543 176.183 175.900 -0.433 0.000 1.275 183 Y CA -0.126 57.666 58.100 -0.513 0.000 1.307 183 Y CB 1.696 39.554 38.460 -1.003 0.000 1.282 183 Y HN 0.458 nan 8.280 nan 0.000 0.509 184 S N 1.268 116.986 115.700 0.031 0.000 2.564 184 S HA 0.831 5.301 4.470 0.000 0.000 0.274 184 S C -1.855 172.876 174.600 0.218 0.000 1.124 184 S CA -0.600 57.679 58.200 0.131 0.000 0.869 184 S CB 0.915 64.168 63.200 0.088 0.000 1.105 184 S HN 0.604 nan 8.310 nan 0.000 0.472 185 L N 0.647 122.016 121.223 0.243 0.000 2.671 185 L HA 0.915 5.255 4.340 0.000 0.000 0.259 185 L C -1.175 175.810 176.870 0.191 0.000 1.021 185 L CA -0.346 54.627 54.840 0.222 0.000 0.871 185 L CB 1.516 43.733 42.059 0.263 0.000 1.472 185 L HN 0.454 nan 8.230 nan 0.000 0.410 186 S N 0.400 116.224 115.700 0.208 0.000 2.542 186 S HA 0.835 5.305 4.470 0.000 0.000 0.293 186 S C -1.003 173.823 174.600 0.376 0.000 1.089 186 S CA -0.602 57.730 58.200 0.221 0.000 0.961 186 S CB 1.659 64.914 63.200 0.091 0.000 1.062 186 S HN 0.851 nan 8.310 nan 0.000 0.483 187 S N 1.579 117.514 115.700 0.391 0.000 2.532 187 S HA 0.777 5.247 4.470 0.000 0.000 0.299 187 S C -1.075 173.845 174.600 0.532 0.000 1.105 187 S CA -0.464 58.032 58.200 0.494 0.000 1.018 187 S CB 1.056 64.567 63.200 0.518 0.000 1.021 187 S HN 0.508 nan 8.310 nan 0.000 0.483 188 V N 4.444 124.560 119.914 0.337 0.000 3.074 188 V HA 0.914 5.034 4.120 0.000 0.000 0.314 188 V C -1.003 174.925 176.094 -0.277 0.000 1.117 188 V CA -0.423 61.935 62.300 0.098 0.000 1.014 188 V CB 2.260 34.231 31.823 0.245 0.000 1.057 188 V HN 0.743 nan 8.190 nan 0.000 0.438 189 V N 2.934 122.574 119.914 -0.458 0.000 2.891 189 V HA 0.696 4.816 4.120 0.000 0.000 0.304 189 V C -0.532 175.326 176.094 -0.393 0.000 1.171 189 V CA -0.057 61.892 62.300 -0.585 0.000 0.943 189 V CB 2.803 33.980 31.823 -1.078 0.000 1.037 189 V HN 1.065 nan 8.190 nan 0.000 0.427 190 T N 4.005 118.379 114.554 -0.300 0.000 2.824 190 T HA 0.845 5.195 4.350 0.000 0.000 0.280 190 T C -0.412 174.158 174.700 -0.216 0.000 0.995 190 T CA -0.415 61.558 62.100 -0.212 0.000 1.009 190 T CB 1.404 70.198 68.868 -0.125 0.000 0.955 190 T HN 1.428 nan 8.240 nan 0.000 0.452 191 V N -1.201 118.588 119.914 -0.207 0.000 3.181 191 V HA 0.806 4.926 4.120 0.000 0.000 0.308 191 V C -3.037 172.996 176.094 -0.102 0.000 1.214 191 V CA -3.149 59.053 62.300 -0.164 0.000 1.053 191 V CB 1.776 33.447 31.823 -0.254 0.000 1.069 191 V HN 0.690 nan 8.190 nan 0.000 0.441 192 P HA 0.196 nan 4.420 nan 0.000 0.269 192 P C 0.460 177.751 177.300 -0.014 0.000 1.209 192 P CA 0.242 63.330 63.100 -0.020 0.000 0.776 192 P CB 1.230 32.933 31.700 0.005 0.000 0.876 193 S N 0.990 116.684 115.700 -0.011 0.000 2.561 193 S HA -0.070 4.400 4.470 0.000 0.000 0.225 193 S C 1.832 176.443 174.600 0.019 0.000 0.977 193 S CA 1.047 59.247 58.200 -0.001 0.000 0.926 193 S CB -0.483 62.714 63.200 -0.004 0.000 0.769 193 S HN 0.622 nan 8.310 nan 0.000 0.533 194 S N 1.695 117.409 115.700 0.023 0.000 2.383 194 S HA -0.095 4.375 4.470 0.000 0.000 0.227 194 S C 1.980 176.608 174.600 0.045 0.000 1.026 194 S CA 1.135 59.352 58.200 0.029 0.000 0.981 194 S CB -0.613 62.600 63.200 0.023 0.000 0.818 194 S HN 0.603 nan 8.310 nan 0.000 0.472 195 S N 1.533 117.273 115.700 0.066 0.000 2.489 195 S HA 0.192 4.663 4.470 0.000 0.000 0.228 195 S C 0.648 175.339 174.600 0.152 0.000 0.995 195 S CA -0.262 58.001 58.200 0.104 0.000 0.934 195 S CB -0.884 62.403 63.200 0.145 0.000 0.771 195 S HN 0.475 nan 8.310 nan 0.000 0.522 196 L N 2.451 123.757 121.223 0.139 0.000 2.565 196 L HA 0.431 4.771 4.340 0.000 0.000 0.275 196 L C 1.521 178.457 176.870 0.109 0.000 1.137 196 L CA 0.522 55.459 54.840 0.162 0.000 0.915 196 L CB -0.042 42.074 42.059 0.096 0.000 1.232 196 L HN 0.563 nan 8.230 nan 0.000 0.473 197 G N 1.685 110.550 108.800 0.108 0.000 2.307 197 G HA2 -0.312 3.648 3.960 0.000 0.000 0.210 197 G HA3 -0.312 3.648 3.960 0.000 0.000 0.210 197 G C 0.901 175.823 174.900 0.038 0.000 1.005 197 G CA 0.335 45.472 45.100 0.062 0.000 0.634 197 G HN 0.584 nan 8.290 nan 0.000 0.496 198 T N -1.603 112.977 114.554 0.042 0.000 3.057 198 T HA 0.442 4.792 4.350 0.000 0.000 0.254 198 T C 0.717 175.409 174.700 -0.014 0.000 1.094 198 T CA 1.399 63.510 62.100 0.018 0.000 1.088 198 T CB 0.283 69.167 68.868 0.026 0.000 0.934 198 T HN 0.369 nan 8.240 nan 0.000 0.497 199 Q N 1.968 121.748 119.800 -0.033 0.000 2.359 199 Q HA 0.395 4.735 4.340 0.000 0.000 0.274 199 Q C -1.078 174.712 176.000 -0.349 0.000 1.074 199 Q CA -0.489 55.195 55.803 -0.198 0.000 0.810 199 Q CB 2.286 30.860 28.738 -0.273 0.000 1.342 199 Q HN 0.505 nan 8.270 nan 0.000 0.427 200 T N -0.906 113.409 114.554 -0.398 0.000 2.829 200 T HA 0.661 5.011 4.350 0.000 0.000 0.282 200 T C -0.574 173.783 174.700 -0.571 0.000 0.990 200 T CA -0.410 61.494 62.100 -0.328 0.000 1.028 200 T CB 0.395 69.187 68.868 -0.127 0.000 0.951 200 T HN 0.289 nan 8.240 nan 0.000 0.460 201 Y N 1.979 122.352 120.300 0.123 0.000 2.335 201 Y HA 0.683 5.233 4.550 0.000 0.000 0.338 201 Y C -0.008 176.018 175.900 0.210 0.000 0.977 201 Y CA -1.499 56.731 58.100 0.217 0.000 1.114 201 Y CB 1.427 40.028 38.460 0.235 0.000 1.182 201 Y HN 0.613 nan 8.280 nan 0.000 0.463 202 I N 3.807 124.553 120.570 0.294 0.000 2.534 202 I HA 0.385 4.555 4.170 0.000 0.000 0.288 202 I C -0.898 175.152 176.117 -0.111 0.000 1.077 202 I CA -0.732 60.617 61.300 0.081 0.000 1.051 202 I CB 1.482 39.493 38.000 0.018 0.000 1.234 202 I HN 0.689 nan 8.210 nan 0.000 0.425 203 c N 2.568 120.911 118.600 -0.429 0.000 2.376 203 c HA 0.660 5.231 4.570 0.000 0.000 0.335 203 c C -0.257 173.580 174.090 -0.422 0.000 1.229 203 c CA -0.828 55.011 56.329 -0.817 0.000 1.867 203 c CB 0.186 41.917 42.510 -1.298 0.000 2.319 203 c HN 0.820 nan 8.230 nan 0.000 0.515 204 N N 1.125 119.592 118.700 -0.389 0.000 2.424 204 N HA 0.600 5.340 4.740 0.000 0.000 0.271 204 N C -1.226 174.157 175.510 -0.212 0.000 0.985 204 N CA -0.554 52.361 53.050 -0.225 0.000 0.921 204 N CB 1.820 40.211 38.487 -0.160 0.000 1.149 204 N HN 0.638 nan 8.380 nan 0.000 0.492 205 V N 1.938 121.754 119.914 -0.163 0.000 2.357 205 V HA 0.263 4.383 4.120 0.000 0.000 0.281 205 V C -0.349 175.681 176.094 -0.106 0.000 1.015 205 V CA -0.900 61.313 62.300 -0.146 0.000 0.827 205 V CB 0.932 32.662 31.823 -0.154 0.000 1.018 205 V HN 0.759 nan 8.190 nan 0.000 0.432 206 N N 2.685 121.331 118.700 -0.090 0.000 2.558 206 N HA 0.179 4.919 4.740 0.000 0.000 0.233 206 N C -0.554 174.940 175.510 -0.027 0.000 1.038 206 N CA -0.594 52.423 53.050 -0.056 0.000 0.934 206 N CB 0.365 38.821 38.487 -0.053 0.000 1.175 206 N HN 0.765 nan 8.380 nan 0.000 0.512 207 H N 3.087 122.072 119.070 -0.143 0.000 3.109 207 H HA 0.153 4.708 4.556 -0.000 0.000 0.266 207 H C 0.596 175.872 175.328 -0.088 0.000 1.334 207 H CA -0.015 55.941 56.048 -0.153 0.000 1.456 207 H CB 0.614 30.297 29.762 -0.132 0.000 1.587 207 H HN 0.495 nan 8.280 nan 0.000 0.500 208 K N 4.215 124.519 120.400 -0.160 0.000 2.097 208 K HA -0.060 4.260 4.320 0.000 0.000 0.206 208 K C -0.829 175.605 176.600 -0.277 0.000 1.049 208 K CA 1.198 57.384 56.287 -0.168 0.000 0.933 208 K CB -0.775 31.655 32.500 -0.116 0.000 0.717 208 K HN 0.492 nan 8.250 nan 0.000 0.442 209 P HA -0.250 nan 4.420 nan 0.000 0.212 209 P C 1.114 178.261 177.300 -0.255 0.000 1.174 209 P CA 2.052 64.893 63.100 -0.430 0.000 0.934 209 P CB -0.088 31.226 31.700 -0.644 0.000 0.791 210 S N -2.010 113.569 115.700 -0.202 0.000 2.603 210 S HA -0.038 4.432 4.470 0.000 0.000 0.229 210 S C 0.868 175.470 174.600 0.003 0.000 0.972 210 S CA 0.661 58.874 58.200 0.022 0.000 0.935 210 S CB -1.488 61.833 63.200 0.202 0.000 0.769 210 S HN 0.201 nan 8.310 nan 0.000 0.536 211 N N 0.623 119.298 118.700 -0.043 0.000 2.735 211 N HA -0.153 4.588 4.740 0.000 0.000 0.248 211 N C -1.020 174.489 175.510 -0.001 0.000 1.083 211 N CA 1.155 54.190 53.050 -0.024 0.000 0.703 211 N CB -1.895 36.581 38.487 -0.018 0.000 1.005 211 N HN 0.520 nan 8.380 nan 0.000 0.550 212 T N 1.080 115.646 114.554 0.020 0.000 2.837 212 T HA 0.375 4.725 4.350 0.000 0.000 0.285 212 T C 0.228 174.926 174.700 -0.003 0.000 0.984 212 T CA -0.450 61.663 62.100 0.021 0.000 1.049 212 T CB 1.656 70.558 68.868 0.057 0.000 0.947 212 T HN 0.295 nan 8.240 nan 0.000 0.472 213 K N 3.144 123.531 120.400 -0.021 0.000 2.723 213 K HA 0.460 4.780 4.320 0.000 0.000 0.229 213 K C -1.432 175.139 176.600 -0.048 0.000 1.022 213 K CA -0.475 55.789 56.287 -0.038 0.000 1.045 213 K CB 0.643 33.123 32.500 -0.033 0.000 1.227 213 K HN 0.388 nan 8.250 nan 0.000 0.516 214 V N 2.119 121.993 119.914 -0.067 0.000 2.481 214 V HA 0.369 4.489 4.120 0.000 0.000 0.286 214 V C -0.423 175.616 176.094 -0.092 0.000 1.042 214 V CA -0.675 61.578 62.300 -0.077 0.000 0.928 214 V CB 1.542 33.307 31.823 -0.097 0.000 0.986 214 V HN 0.648 nan 8.190 nan 0.000 0.462 215 D N 2.758 123.111 120.400 -0.079 0.000 2.481 215 D HA 0.535 5.175 4.640 0.000 0.000 0.246 215 D C -0.451 175.805 176.300 -0.074 0.000 1.109 215 D CA -0.458 53.489 54.000 -0.088 0.000 0.845 215 D CB 1.833 42.594 40.800 -0.065 0.000 1.160 215 D HN 0.470 nan 8.370 nan 0.000 0.534 216 K N 1.230 121.575 120.400 -0.092 0.000 2.221 216 K HA 0.383 4.703 4.320 0.000 0.000 0.258 216 K C -0.707 175.883 176.600 -0.018 0.000 0.944 216 K CA -0.723 55.537 56.287 -0.045 0.000 0.823 216 K CB 1.242 33.719 32.500 -0.039 0.000 1.113 216 K HN 0.038 nan 8.250 nan 0.000 0.431 217 K N 3.864 124.280 120.400 0.028 0.000 2.268 217 K HA 0.246 4.566 4.320 0.000 0.000 0.276 217 K C -1.024 175.646 176.600 0.116 0.000 1.080 217 K CA -0.676 55.653 56.287 0.070 0.000 0.910 217 K CB 0.629 33.159 32.500 0.051 0.000 1.163 217 K HN 0.404 nan 8.250 nan 0.000 0.465 218 V N 3.733 123.760 119.914 0.188 0.000 2.387 218 V HA 0.193 4.313 4.120 0.000 0.000 0.260 218 V C -0.062 176.165 176.094 0.221 0.000 1.054 218 V CA -0.367 62.065 62.300 0.220 0.000 0.967 218 V CB 0.428 32.440 31.823 0.315 0.000 1.036 218 V HN 0.679 nan 8.190 nan 0.000 0.481 219 E N 5.755 126.049 120.200 0.157 0.000 2.312 219 E HA 0.638 4.988 4.350 0.000 0.000 0.267 219 E C -2.403 174.261 176.600 0.106 0.000 0.894 219 E CA -1.756 54.731 56.400 0.145 0.000 0.773 219 E CB 2.087 31.855 29.700 0.114 0.000 1.241 219 E HN 0.478 nan 8.360 nan 0.000 0.432 220 P HA 0.237 nan 4.420 nan 0.000 0.274 220 P C -0.899 176.431 177.300 0.051 0.000 1.256 220 P CA -0.282 62.857 63.100 0.065 0.000 0.795 220 P CB 1.132 32.867 31.700 0.059 0.000 1.038 221 K N -1.474 118.949 120.400 0.040 0.000 2.126 221 K HA 0.545 4.865 4.320 0.000 0.000 0.245 221 K C 0.642 177.256 176.600 0.024 0.000 1.068 221 K CA -0.734 55.572 56.287 0.031 0.000 0.877 221 K CB 0.639 33.156 32.500 0.029 0.000 1.406 221 K HN 0.252 nan 8.250 nan 0.000 0.490 222 S N -1.037 114.674 115.700 0.018 0.000 2.877 222 S HA 0.145 4.615 4.470 0.000 0.000 0.230 222 S C 0.525 175.131 174.600 0.011 0.000 0.999 222 S CA -0.179 58.030 58.200 0.014 0.000 0.866 222 S CB 0.007 63.215 63.200 0.013 0.000 0.819 222 S HN 0.594 nan 8.310 nan 0.000 0.607 223 C N 0.000 119.305 119.300 0.009 0.000 2.653 223 C HA 0.000 4.460 4.460 0.000 0.000 0.325 223 C CA 0.000 59.021 59.018 0.006 0.000 1.963 223 C CB 0.000 27.742 27.740 0.004 0.000 2.134 223 C HN 0.000 nan 8.230 nan 0.000 0.568