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 3eo9_1_H DATA FIRST_RESID 1 DATA SEQUENCE EVQLVESGGG LVQPGGSLRL ScAASGYSFT GHWMNWVRQA PGKGLEWVGM DATA SEQUENCE IHPSDSETRY NQKFKDRFTI SVDKSKNTLY LQMNSLRAED TAVYYcARGI DATA SEQUENCE YFYGTTYFDY WGQGTLVTVS SASTKGPSVF PLAPSSXXXX XGTAALGcLV DATA SEQUENCE KDYFPEPVTV SWNSGALTSG VHTFPAVLQS SGLYSLSSVV TVPSSSLGTQ DATA SEQUENCE TYIcNVNHKP SNTKVDKKV 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 0.000 176.540 176.600 -0.099 0.000 1.382 1 E CA 0.000 56.367 56.400 -0.054 0.000 0.976 1 E CB 0.000 29.680 29.700 -0.033 0.000 0.812 2 V N 2.346 122.072 119.914 -0.313 0.000 2.493 2 V HA -0.030 4.094 4.120 0.008 0.000 0.292 2 V C -0.190 175.759 176.094 -0.241 0.000 1.016 2 V CA 0.837 62.869 62.300 -0.446 0.000 1.097 2 V CB 0.102 31.126 31.823 -1.332 0.000 0.947 2 V HN 0.514 nan 8.190 nan 0.000 0.479 3 Q N 5.445 125.211 119.800 -0.057 0.000 2.304 3 Q HA 0.655 5.000 4.340 0.008 0.000 0.270 3 Q C -1.348 174.671 176.000 0.031 0.000 1.035 3 Q CA -0.545 55.256 55.803 -0.003 0.000 0.781 3 Q CB 2.646 31.388 28.738 0.006 0.000 1.261 3 Q HN 0.630 nan 8.270 nan 0.000 0.444 4 L N 2.431 123.683 121.223 0.048 0.000 2.356 4 L HA 0.707 5.052 4.340 0.008 0.000 0.277 4 L C -0.862 176.043 176.870 0.058 0.000 0.996 4 L CA -1.089 53.780 54.840 0.048 0.000 0.822 4 L CB 1.879 43.971 42.059 0.054 0.000 1.256 4 L HN 0.304 nan 8.230 nan 0.000 0.413 5 V N 2.196 122.130 119.914 0.034 0.000 2.447 5 V HA 0.298 4.423 4.120 0.008 0.000 0.292 5 V C -0.402 175.730 176.094 0.063 0.000 1.021 5 V CA -0.734 61.598 62.300 0.053 0.000 0.850 5 V CB 1.829 33.672 31.823 0.034 0.000 1.005 5 V HN 0.678 nan 8.190 nan 0.000 0.426 6 E N 2.614 122.879 120.200 0.109 0.000 2.343 6 E HA 0.698 5.053 4.350 0.008 0.000 0.269 6 E C 0.084 176.762 176.600 0.130 0.000 1.047 6 E CA -0.157 56.344 56.400 0.167 0.000 0.874 6 E CB 1.421 31.271 29.700 0.250 0.000 1.033 6 E HN 0.852 nan 8.360 nan 0.000 0.409 7 S N -0.102 115.682 115.700 0.141 0.000 2.638 7 S HA 0.758 5.232 4.470 0.008 0.000 0.274 7 S C 0.592 175.243 174.600 0.085 0.000 1.157 7 S CA -0.405 57.851 58.200 0.094 0.000 0.826 7 S CB 1.696 64.939 63.200 0.071 0.000 1.139 7 S HN 0.946 nan 8.310 nan 0.000 0.474 8 G N -0.402 108.427 108.800 0.049 0.000 2.201 8 G HA2 0.036 4.001 3.960 0.008 0.000 0.212 8 G HA3 0.036 4.001 3.960 0.008 0.000 0.212 8 G C 0.668 175.561 174.900 -0.010 0.000 0.994 8 G CA 0.085 45.198 45.100 0.021 0.000 0.644 8 G HN 1.510 nan 8.290 nan 0.000 0.508 9 G N -0.344 108.457 108.800 0.002 0.000 2.667 9 G HA2 0.728 4.693 3.960 0.008 0.000 0.250 9 G HA3 0.728 4.693 3.960 0.008 0.000 0.250 9 G C 0.731 175.632 174.900 0.002 0.000 1.212 9 G CA 1.187 46.283 45.100 -0.007 0.000 0.874 9 G HN 1.821 nan 8.290 nan 0.000 0.561 10 G N -1.524 107.282 108.800 0.009 0.000 2.332 10 G HA2 0.259 4.224 3.960 0.008 0.000 0.265 10 G HA3 0.259 4.224 3.960 0.008 0.000 0.265 10 G C -0.967 173.955 174.900 0.036 0.000 1.329 10 G CA -0.861 44.249 45.100 0.017 0.000 0.949 10 G HN 0.770 nan 8.290 nan 0.000 0.476 11 L N 0.232 121.485 121.223 0.049 0.000 2.371 11 L HA 0.736 5.081 4.340 0.008 0.000 0.272 11 L C 0.184 177.100 176.870 0.077 0.000 1.124 11 L CA -0.833 54.066 54.840 0.097 0.000 0.816 11 L CB 1.297 43.441 42.059 0.141 0.000 1.129 11 L HN 0.555 nan 8.230 nan 0.000 0.448 12 V N 2.953 122.918 119.914 0.086 0.000 2.932 12 V HA 0.313 4.438 4.120 0.008 0.000 0.307 12 V C -0.674 175.452 176.094 0.053 0.000 1.147 12 V CA -0.594 61.735 62.300 0.048 0.000 0.951 12 V CB 2.471 34.297 31.823 0.005 0.000 1.031 12 V HN 0.781 nan 8.190 nan 0.000 0.426 13 Q N 4.802 124.619 119.800 0.028 0.000 2.368 13 Q HA 0.368 4.713 4.340 0.008 0.000 0.237 13 Q C -2.437 173.564 176.000 0.002 0.000 0.987 13 Q CA -1.686 54.125 55.803 0.013 0.000 0.896 13 Q CB 0.712 29.449 28.738 -0.001 0.000 1.241 13 Q HN 0.522 nan 8.270 nan 0.000 0.485 14 P HA -0.055 nan 4.420 nan 0.000 0.264 14 P C 0.529 177.819 177.300 -0.016 0.000 1.183 14 P CA 1.048 64.145 63.100 -0.005 0.000 0.763 14 P CB 0.233 31.927 31.700 -0.009 0.000 0.807 15 G N 1.547 110.334 108.800 -0.022 0.000 2.179 15 G HA2 -0.164 3.801 3.960 0.008 0.000 0.260 15 G HA3 -0.164 3.801 3.960 0.008 0.000 0.260 15 G C 0.616 175.492 174.900 -0.041 0.000 0.977 15 G CA -0.077 45.004 45.100 -0.031 0.000 0.641 15 G HN 0.890 nan 8.290 nan 0.000 0.533 16 G N -0.486 108.290 108.800 -0.040 0.000 2.543 16 G HA2 0.817 4.781 3.960 0.008 0.000 0.290 16 G HA3 0.817 4.781 3.960 0.008 0.000 0.290 16 G C 0.230 175.084 174.900 -0.077 0.000 1.310 16 G CA 0.815 45.886 45.100 -0.048 0.000 1.025 16 G HN 1.771 nan 8.290 nan 0.000 0.502 17 S N -2.004 113.645 115.700 -0.085 0.000 2.607 17 S HA 0.755 5.229 4.470 0.008 0.000 0.273 17 S C -1.560 172.971 174.600 -0.116 0.000 1.148 17 S CA -0.748 57.378 58.200 -0.123 0.000 0.833 17 S CB 2.093 65.219 63.200 -0.124 0.000 1.130 17 S HN 1.010 nan 8.310 nan 0.000 0.470 18 L N 0.528 121.660 121.223 -0.152 0.000 2.545 18 L HA 0.632 4.977 4.340 0.008 0.000 0.258 18 L C -1.054 175.719 176.870 -0.162 0.000 0.942 18 L CA -0.348 54.407 54.840 -0.141 0.000 0.855 18 L CB 2.296 44.259 42.059 -0.160 0.000 1.374 18 L HN 0.978 nan 8.230 nan 0.000 0.411 19 R N 4.049 124.479 120.500 -0.116 0.000 2.343 19 R HA 0.722 5.067 4.340 0.008 0.000 0.320 19 R C -1.499 174.764 176.300 -0.061 0.000 0.956 19 R CA -0.598 55.446 56.100 -0.094 0.000 0.836 19 R CB 0.862 31.128 30.300 -0.057 0.000 1.151 19 R HN 0.691 nan 8.270 nan 0.000 0.450 20 L N 2.315 123.462 121.223 -0.126 0.000 2.357 20 L HA 0.455 4.800 4.340 0.008 0.000 0.273 20 L C 0.016 176.977 176.870 0.152 0.000 1.080 20 L CA -0.647 54.144 54.840 -0.081 0.000 0.803 20 L CB 1.902 43.748 42.059 -0.356 0.000 1.174 20 L HN 0.595 nan 8.230 nan 0.000 0.443 21 S N 0.508 116.354 115.700 0.244 0.000 2.532 21 S HA 0.482 4.957 4.470 0.008 0.000 0.301 21 S C -1.080 173.680 174.600 0.266 0.000 1.083 21 S CA -0.548 57.794 58.200 0.238 0.000 1.025 21 S CB 1.958 65.257 63.200 0.166 0.000 1.056 21 S HN 0.707 nan 8.310 nan 0.000 0.494 22 c N 3.349 122.014 118.600 0.110 0.000 2.383 22 c HA 0.790 5.365 4.570 0.008 0.000 0.330 22 c C 0.050 174.065 174.090 -0.124 0.000 1.168 22 c CA -0.546 55.783 56.329 0.000 0.000 1.374 22 c CB -1.001 41.399 42.510 -0.184 0.000 2.014 22 c HN 0.949 nan 8.230 nan 0.000 0.439 23 A N 4.844 127.603 122.820 -0.102 0.000 2.302 23 A HA 0.721 5.046 4.320 0.008 0.000 0.295 23 A C 0.314 177.810 177.584 -0.146 0.000 1.235 23 A CA 0.132 52.071 52.037 -0.163 0.000 0.876 23 A CB 0.272 19.206 19.000 -0.109 0.000 1.133 23 A HN 1.770 nan 8.150 nan 0.000 0.533 24 A N 3.261 125.930 122.820 -0.252 0.000 2.258 24 A HA 0.699 5.024 4.320 0.008 0.000 0.316 24 A C 0.372 177.837 177.584 -0.199 0.000 1.279 24 A CA 0.082 52.050 52.037 -0.115 0.000 0.876 24 A CB 0.310 19.343 19.000 0.055 0.000 1.170 24 A HN 1.658 nan 8.150 nan 0.000 0.520 25 S N 1.161 116.828 115.700 -0.055 0.000 2.671 25 S HA 0.815 5.290 4.470 0.008 0.000 0.299 25 S C 0.611 175.230 174.600 0.032 0.000 1.116 25 S CA -0.036 58.110 58.200 -0.090 0.000 0.912 25 S CB 1.447 64.599 63.200 -0.081 0.000 1.130 25 S HN 2.471 nan 8.310 nan 0.000 0.501 26 G N -0.119 108.672 108.800 -0.014 0.000 2.141 26 G HA2 -0.108 3.857 3.960 0.008 0.000 0.242 26 G HA3 -0.108 3.857 3.960 0.008 0.000 0.242 26 G C -0.308 174.671 174.900 0.131 0.000 0.982 26 G CA 0.747 45.873 45.100 0.043 0.000 0.662 26 G HN 2.037 nan 8.290 nan 0.000 0.527 27 Y N -2.733 117.526 120.300 -0.069 0.000 2.750 27 Y HA 0.736 5.290 4.550 0.008 0.000 0.335 27 Y C -0.120 175.784 175.900 0.007 0.000 1.252 27 Y CA -0.753 57.316 58.100 -0.053 0.000 1.064 27 Y CB 0.575 38.965 38.460 -0.117 0.000 1.321 27 Y HN 0.544 nan 8.280 nan 0.000 0.451 28 S N 2.046 117.725 115.700 -0.034 0.000 2.423 28 S HA 0.117 4.592 4.470 0.008 0.000 0.302 28 S C 0.606 175.090 174.600 -0.193 0.000 1.143 28 S CA -0.426 57.721 58.200 -0.088 0.000 1.080 28 S CB -0.820 62.408 63.200 0.046 0.000 1.081 28 S HN 0.691 nan 8.310 nan 0.000 0.522 29 F N 4.300 123.935 119.950 -0.525 0.000 2.161 29 F HA -0.159 4.373 4.527 0.008 0.000 0.300 29 F C 2.517 178.218 175.800 -0.165 0.000 1.089 29 F CA 1.842 59.566 58.000 -0.459 0.000 1.282 29 F CB -0.145 38.639 39.000 -0.361 0.000 1.010 29 F HN 0.706 nan 8.300 nan 0.000 0.485 30 T N -2.896 111.567 114.554 -0.151 0.000 3.148 30 T HA 0.133 4.487 4.350 0.008 0.000 0.253 30 T C 1.780 176.411 174.700 -0.115 0.000 1.134 30 T CA 0.530 62.519 62.100 -0.187 0.000 1.051 30 T CB -0.281 68.556 68.868 -0.051 0.000 0.959 30 T HN 0.287 nan 8.240 nan 0.000 0.525 31 G N -0.299 108.473 108.800 -0.048 0.000 2.744 31 G HA2 0.220 4.184 3.960 0.008 0.000 0.211 31 G HA3 0.220 4.184 3.960 0.008 0.000 0.211 31 G C -0.049 174.770 174.900 -0.135 0.000 1.146 31 G CA -0.236 44.868 45.100 0.007 0.000 0.787 31 G HN 0.587 nan 8.290 nan 0.000 0.534 32 H N -2.304 116.626 119.070 -0.234 0.000 2.806 32 H HA 0.411 4.972 4.556 0.008 0.000 0.367 32 H C -1.165 173.899 175.328 -0.440 0.000 1.136 32 H CA -1.176 54.748 56.048 -0.207 0.000 1.178 32 H CB 0.973 30.723 29.762 -0.021 0.000 1.718 32 H HN 0.186 nan 8.280 nan 0.000 0.540 33 W N 2.917 124.070 121.300 -0.245 0.000 2.193 33 W HA 0.175 4.838 4.660 0.006 0.000 0.338 33 W C -0.150 176.307 176.519 -0.104 0.000 1.310 33 W CA 0.065 57.298 57.345 -0.185 0.000 1.243 33 W CB 0.343 29.820 29.460 0.029 0.000 1.165 33 W HN 0.210 nan 8.180 nan 0.000 0.566 34 M N 3.270 122.936 119.600 0.110 0.000 2.508 34 M HA 0.352 4.837 4.480 0.008 0.000 0.327 34 M C -0.370 175.963 176.300 0.054 0.000 1.160 34 M CA -0.816 54.498 55.300 0.024 0.000 0.980 34 M CB 1.552 34.109 32.600 -0.071 0.000 1.693 34 M HN 0.432 nan 8.290 nan 0.000 0.452 35 N N 0.752 119.406 118.700 -0.077 0.000 2.265 35 N HA 0.484 5.229 4.740 0.008 0.000 0.300 35 N C -1.800 173.504 175.510 -0.344 0.000 1.148 35 N CA -0.385 52.644 53.050 -0.036 0.000 0.772 35 N CB 2.221 40.813 38.487 0.176 0.000 1.434 35 N HN 0.547 nan 8.380 nan 0.000 0.481 36 W N 0.791 122.031 121.300 -0.101 0.000 2.529 36 W HA 0.568 5.233 4.660 0.007 0.000 0.321 36 W C -0.432 175.958 176.519 -0.215 0.000 1.047 36 W CA -0.590 56.682 57.345 -0.121 0.000 1.216 36 W CB 1.409 30.821 29.460 -0.079 0.000 1.357 36 W HN -0.031 nan 8.180 nan 0.000 0.489 37 V N 4.152 124.129 119.914 0.106 0.000 2.638 37 V HA 0.583 4.708 4.120 0.008 0.000 0.306 37 V C -0.326 175.856 176.094 0.147 0.000 1.052 37 V CA -1.294 61.033 62.300 0.045 0.000 0.885 37 V CB 1.811 33.587 31.823 -0.079 0.000 0.999 37 V HN 0.582 nan 8.190 nan 0.000 0.424 38 R N 3.569 124.046 120.500 -0.038 0.000 2.740 38 R HA 0.801 5.146 4.340 0.008 0.000 0.282 38 R C -1.049 175.202 176.300 -0.083 0.000 0.969 38 R CA -0.779 55.159 56.100 -0.271 0.000 0.918 38 R CB 2.270 32.119 30.300 -0.752 0.000 1.175 38 R HN 0.699 nan 8.270 nan 0.000 0.464 39 Q N 3.051 122.802 119.800 -0.082 0.000 2.444 39 Q HA 0.405 4.750 4.340 0.008 0.000 0.251 39 Q C -1.367 174.638 176.000 0.007 0.000 0.939 39 Q CA -0.567 55.260 55.803 0.040 0.000 0.740 39 Q CB 1.993 30.836 28.738 0.175 0.000 1.308 39 Q HN 0.884 nan 8.270 nan 0.000 0.461 40 A N 4.737 127.568 122.820 0.020 0.000 2.483 40 A HA 0.404 4.729 4.320 0.008 0.000 0.238 40 A C -2.252 175.366 177.584 0.057 0.000 1.070 40 A CA -0.887 51.175 52.037 0.042 0.000 0.770 40 A CB -0.219 18.817 19.000 0.061 0.000 1.008 40 A HN 0.588 nan 8.150 nan 0.000 0.497 41 P HA 0.220 nan 4.420 nan 0.000 0.260 41 P C 1.033 178.372 177.300 0.065 0.000 1.185 41 P CA 1.964 65.106 63.100 0.069 0.000 0.763 41 P CB 0.458 32.209 31.700 0.084 0.000 0.776 42 G N 1.686 110.522 108.800 0.059 0.000 2.234 42 G HA2 -0.212 3.753 3.960 0.008 0.000 0.235 42 G HA3 -0.212 3.753 3.960 0.008 0.000 0.235 42 G C 0.345 175.273 174.900 0.048 0.000 0.997 42 G CA -0.025 45.106 45.100 0.053 0.000 0.623 42 G HN 0.647 nan 8.290 nan 0.000 0.514 43 K N 0.847 121.278 120.400 0.052 0.000 2.354 43 K HA 0.693 5.017 4.320 0.008 0.000 0.238 43 K C 1.027 177.659 176.600 0.053 0.000 1.068 43 K CA 0.230 56.547 56.287 0.052 0.000 0.925 43 K CB 1.233 33.767 32.500 0.057 0.000 1.286 43 K HN 0.280 nan 8.250 nan 0.000 0.500 44 G N 0.335 109.170 108.800 0.057 0.000 2.543 44 G HA2 0.370 4.335 3.960 0.008 0.000 0.267 44 G HA3 0.370 4.335 3.960 0.008 0.000 0.267 44 G C -0.765 174.186 174.900 0.085 0.000 1.406 44 G CA -0.574 44.564 45.100 0.062 0.000 1.048 44 G HN 0.304 nan 8.290 nan 0.000 0.548 45 L N 0.206 121.493 121.223 0.107 0.000 2.322 45 L HA 0.521 4.865 4.340 0.008 0.000 0.279 45 L C 0.005 176.975 176.870 0.166 0.000 1.036 45 L CA -0.233 54.693 54.840 0.145 0.000 0.807 45 L CB 1.271 43.441 42.059 0.184 0.000 1.226 45 L HN 0.554 nan 8.230 nan 0.000 0.433 46 E N 1.604 121.900 120.200 0.160 0.000 2.224 46 E HA 0.131 4.486 4.350 0.008 0.000 0.265 46 E C -1.539 175.161 176.600 0.166 0.000 0.878 46 E CA -0.650 55.869 56.400 0.197 0.000 0.759 46 E CB 2.235 32.060 29.700 0.209 0.000 1.164 46 E HN 0.470 nan 8.360 nan 0.000 0.414 47 W N 5.147 126.478 121.300 0.053 0.000 2.345 47 W HA 0.180 4.844 4.660 0.007 0.000 0.308 47 W C 0.026 176.458 176.519 -0.144 0.000 1.273 47 W CA -0.176 57.163 57.345 -0.010 0.000 1.243 47 W CB 0.677 30.206 29.460 0.114 0.000 1.260 47 W HN 0.332 nan 8.180 nan 0.000 0.509 48 V N 5.893 125.298 119.914 -0.849 0.000 2.331 48 V HA 0.375 4.500 4.120 0.008 0.000 0.242 48 V C 1.246 176.643 176.094 -1.161 0.000 1.034 48 V CA 1.587 63.185 62.300 -1.170 0.000 1.027 48 V CB -1.009 30.289 31.823 -0.877 0.000 0.667 48 V HN 0.846 nan 8.190 nan 0.000 0.457 49 G N -0.514 107.461 108.800 -1.374 0.000 2.315 49 G HA2 0.503 4.467 3.960 0.008 0.000 0.294 49 G HA3 0.503 4.467 3.960 0.008 0.000 0.294 49 G C -1.317 173.358 174.900 -0.374 0.000 1.300 49 G CA -0.222 44.167 45.100 -1.185 0.000 0.843 49 G HN 0.338 nan 8.290 nan 0.000 0.527 50 M N -0.924 118.634 119.600 -0.069 0.000 2.618 50 M HA 0.926 5.411 4.480 0.008 0.000 0.281 50 M C -1.666 174.791 176.300 0.262 0.000 1.267 50 M CA -1.097 54.342 55.300 0.231 0.000 0.845 50 M CB 2.777 35.623 32.600 0.409 0.000 1.732 50 M HN 0.822 nan 8.290 nan 0.000 0.461 51 I N 0.673 121.474 120.570 0.386 0.000 2.752 51 I HA 0.403 4.578 4.170 0.008 0.000 0.295 51 I C -1.622 174.562 176.117 0.111 0.000 1.219 51 I CA -0.504 60.975 61.300 0.298 0.000 1.030 51 I CB 2.328 40.417 38.000 0.149 0.000 1.259 51 I HN 0.867 nan 8.210 nan 0.000 0.423 52 H N 8.042 126.886 119.070 -0.377 0.000 2.594 52 H HA 0.388 4.949 4.556 0.008 0.000 0.304 52 H C -2.230 172.826 175.328 -0.454 0.000 1.068 52 H CA -1.984 53.581 56.048 -0.805 0.000 1.308 52 H CB 1.931 30.818 29.762 -1.459 0.000 1.409 52 H HN 0.355 nan 8.280 nan 0.000 0.460 53 P HA -0.178 nan 4.420 nan 0.000 0.219 53 P C 1.625 178.861 177.300 -0.107 0.000 1.146 53 P CA 1.471 64.376 63.100 -0.324 0.000 0.808 53 P CB 0.303 31.463 31.700 -0.900 0.000 0.779 54 S N 0.378 116.087 115.700 0.014 0.000 2.359 54 S HA -0.186 4.289 4.470 0.008 0.000 0.224 54 S C 1.443 176.015 174.600 -0.047 0.000 1.035 54 S CA 1.837 60.030 58.200 -0.013 0.000 1.018 54 S CB -1.037 62.131 63.200 -0.054 0.000 0.876 54 S HN 0.240 nan 8.310 nan 0.000 0.448 55 D N -1.427 118.928 120.400 -0.075 0.000 2.539 55 D HA 0.237 4.882 4.640 0.008 0.000 0.232 55 D C 0.195 176.484 176.300 -0.018 0.000 1.256 55 D CA 0.469 54.435 54.000 -0.058 0.000 0.810 55 D CB -0.301 40.441 40.800 -0.096 0.000 1.090 55 D HN 0.256 nan 8.370 nan 0.000 0.519 56 S N -0.094 115.601 115.700 -0.008 0.000 3.476 56 S HA -0.261 4.214 4.470 0.008 0.000 0.309 56 S C 0.311 174.953 174.600 0.070 0.000 1.222 56 S CA 0.851 59.076 58.200 0.042 0.000 0.922 56 S CB -1.953 61.294 63.200 0.078 0.000 1.023 56 S HN 0.718 nan 8.310 nan 0.000 0.591 57 E N 2.002 122.225 120.200 0.038 0.000 2.415 57 E HA 0.247 4.602 4.350 0.008 0.000 0.263 57 E C 0.578 177.340 176.600 0.271 0.000 0.995 57 E CA 0.783 57.265 56.400 0.136 0.000 0.915 57 E CB 0.501 30.280 29.700 0.131 0.000 0.951 57 E HN 0.499 nan 8.360 nan 0.000 0.449 58 T N 2.340 117.065 114.554 0.285 0.000 2.924 58 T HA 0.572 4.927 4.350 0.008 0.000 0.291 58 T C -0.409 174.427 174.700 0.227 0.000 1.045 58 T CA -1.094 61.145 62.100 0.231 0.000 1.015 58 T CB 1.743 70.658 68.868 0.079 0.000 1.103 58 T HN 0.506 nan 8.240 nan 0.000 0.496 59 R N 1.217 121.771 120.500 0.091 0.000 2.533 59 R HA 0.490 4.835 4.340 0.008 0.000 0.288 59 R C -1.888 174.380 176.300 -0.053 0.000 1.039 59 R CA -0.723 55.449 56.100 0.121 0.000 0.909 59 R CB 1.456 31.853 30.300 0.163 0.000 1.195 59 R HN 0.772 nan 8.270 nan 0.000 0.438 60 Y N 1.477 121.828 120.300 0.086 0.000 2.457 60 Y HA 0.277 4.831 4.550 0.007 0.000 0.333 60 Y C 0.594 176.465 175.900 -0.048 0.000 1.119 60 Y CA -0.706 57.350 58.100 -0.073 0.000 1.143 60 Y CB 1.302 39.776 38.460 0.023 0.000 1.230 60 Y HN 0.508 nan 8.280 nan 0.000 0.469 61 N N 2.152 120.795 118.700 -0.095 0.000 2.452 61 N HA -0.063 4.681 4.740 0.008 0.000 0.266 61 N C 0.927 176.584 175.510 0.244 0.000 1.209 61 N CA 0.295 53.462 53.050 0.195 0.000 0.929 61 N CB 1.169 39.802 38.487 0.245 0.000 1.063 61 N HN 0.766 nan 8.380 nan 0.000 0.472 62 Q N 3.892 123.809 119.800 0.195 0.000 2.156 62 Q HA -0.245 4.100 4.340 0.008 0.000 0.211 62 Q C 1.471 177.494 176.000 0.037 0.000 0.995 62 Q CA 1.945 57.816 55.803 0.114 0.000 0.877 62 Q CB -0.062 28.730 28.738 0.089 0.000 0.920 62 Q HN 0.697 nan 8.270 nan 0.000 0.416 63 K N -1.247 119.131 120.400 -0.038 0.000 2.281 63 K HA -0.149 4.176 4.320 0.008 0.000 0.203 63 K C 0.702 177.041 176.600 -0.434 0.000 1.046 63 K CA 1.219 57.337 56.287 -0.282 0.000 0.938 63 K CB -0.042 32.171 32.500 -0.480 0.000 0.737 63 K HN 0.306 nan 8.250 nan 0.000 0.458 64 F N -0.079 119.855 119.950 -0.027 0.000 2.678 64 F HA 0.200 4.731 4.527 0.007 0.000 0.305 64 F C 1.937 177.792 175.800 0.092 0.000 1.090 64 F CA -0.223 57.754 58.000 -0.038 0.000 1.272 64 F CB 0.323 39.110 39.000 -0.355 0.000 1.060 64 F HN -0.129 nan 8.300 nan 0.000 0.576 65 K N 0.793 121.256 120.400 0.105 0.000 2.097 65 K HA -0.174 4.150 4.320 0.008 0.000 0.206 65 K C 1.320 177.865 176.600 -0.093 0.000 1.049 65 K CA 1.873 58.087 56.287 -0.122 0.000 0.933 65 K CB -0.027 32.413 32.500 -0.099 0.000 0.717 65 K HN 0.075 nan 8.250 nan 0.000 0.442 66 D N 0.036 120.439 120.400 0.006 0.000 2.117 66 D HA -0.117 4.527 4.640 0.008 0.000 0.197 66 D C 1.633 177.941 176.300 0.013 0.000 0.987 66 D CA 1.257 55.257 54.000 0.000 0.000 0.829 66 D CB 0.106 40.912 40.800 0.010 0.000 0.961 66 D HN 0.235 nan 8.370 nan 0.000 0.460 67 R N -1.412 119.155 120.500 0.112 0.000 2.373 67 R HA 0.188 4.533 4.340 0.008 0.000 0.221 67 R C -0.227 175.964 176.300 -0.183 0.000 0.893 67 R CA -0.131 55.950 56.100 -0.031 0.000 1.049 67 R CB 0.775 31.029 30.300 -0.076 0.000 1.119 67 R HN 0.043 nan 8.270 nan 0.000 0.535 68 F N 0.186 120.150 119.950 0.023 0.000 2.507 68 F HA 0.354 4.885 4.527 0.007 0.000 0.325 68 F C 0.029 175.869 175.800 0.066 0.000 1.116 68 F CA -0.656 57.377 58.000 0.055 0.000 0.930 68 F CB 2.252 41.339 39.000 0.145 0.000 1.146 68 F HN -0.331 nan 8.300 nan 0.000 0.447 69 T N 4.859 119.546 114.554 0.222 0.000 2.809 69 T HA 0.606 4.961 4.350 0.008 0.000 0.284 69 T C -0.260 174.625 174.700 0.309 0.000 0.992 69 T CA -0.430 61.834 62.100 0.272 0.000 0.957 69 T CB 0.879 69.821 68.868 0.124 0.000 0.942 69 T HN 0.291 nan 8.240 nan 0.000 0.439 70 I N 3.413 124.242 120.570 0.431 0.000 2.359 70 I HA 0.554 4.729 4.170 0.008 0.000 0.294 70 I C 0.578 176.874 176.117 0.298 0.000 0.987 70 I CA -0.377 61.112 61.300 0.315 0.000 1.225 70 I CB 1.422 39.546 38.000 0.206 0.000 1.366 70 I HN 0.708 nan 8.210 nan 0.000 0.466 71 S N 5.319 121.222 115.700 0.338 0.000 2.685 71 S HA 0.826 5.300 4.470 0.008 0.000 0.282 71 S C -1.143 173.698 174.600 0.401 0.000 1.159 71 S CA -0.763 57.629 58.200 0.320 0.000 0.833 71 S CB 2.398 65.756 63.200 0.263 0.000 1.151 71 S HN 0.430 nan 8.310 nan 0.000 0.485 72 V N 0.521 120.649 119.914 0.356 0.000 3.012 72 V HA 0.640 4.765 4.120 0.008 0.000 0.307 72 V C -2.099 174.200 176.094 0.341 0.000 1.166 72 V CA -0.511 61.993 62.300 0.341 0.000 0.974 72 V CB 2.205 34.170 31.823 0.236 0.000 1.040 72 V HN 1.098 nan 8.190 nan 0.000 0.428 73 D N 4.308 124.914 120.400 0.343 0.000 2.446 73 D HA 0.307 4.952 4.640 0.008 0.000 0.251 73 D C 0.915 177.336 176.300 0.201 0.000 1.137 73 D CA -0.293 53.862 54.000 0.258 0.000 0.890 73 D CB 1.664 42.641 40.800 0.296 0.000 1.071 73 D HN 0.741 nan 8.370 nan 0.000 0.528 74 K N 0.991 121.526 120.400 0.225 0.000 2.280 74 K HA -0.142 4.182 4.320 0.008 0.000 0.202 74 K C 1.402 178.080 176.600 0.130 0.000 1.047 74 K CA 1.326 57.781 56.287 0.280 0.000 0.942 74 K CB -0.054 32.569 32.500 0.206 0.000 0.739 74 K HN 0.191 nan 8.250 nan 0.000 0.457 75 S N 1.008 116.753 115.700 0.075 0.000 2.447 75 S HA -0.055 4.419 4.470 0.008 0.000 0.233 75 S C 1.515 176.103 174.600 -0.020 0.000 1.006 75 S CA 0.632 58.848 58.200 0.027 0.000 0.957 75 S CB -0.052 63.166 63.200 0.031 0.000 0.773 75 S HN 0.421 nan 8.310 nan 0.000 0.507 76 K N 0.649 121.026 120.400 -0.038 0.000 2.358 76 K HA 0.255 4.580 4.320 0.008 0.000 0.200 76 K C -0.328 176.110 176.600 -0.270 0.000 1.030 76 K CA -0.067 56.160 56.287 -0.099 0.000 1.097 76 K CB 0.131 32.615 32.500 -0.027 0.000 0.862 76 K HN 0.167 nan 8.250 nan 0.000 0.534 77 N N 1.736 120.176 118.700 -0.433 0.000 2.727 77 N HA -0.134 4.611 4.740 0.008 0.000 0.249 77 N C -1.180 173.610 175.510 -1.200 0.000 1.048 77 N CA 1.300 53.670 53.050 -1.133 0.000 0.714 77 N CB -1.440 36.573 38.487 -0.790 0.000 0.959 77 N HN 0.140 nan 8.380 nan 0.000 0.544 78 T N 0.399 114.531 114.554 -0.703 0.000 2.841 78 T HA 0.627 4.982 4.350 0.008 0.000 0.283 78 T C 0.113 174.622 174.700 -0.319 0.000 1.000 78 T CA -0.686 61.121 62.100 -0.489 0.000 0.977 78 T CB 2.436 71.048 68.868 -0.425 0.000 0.979 78 T HN 0.230 nan 8.240 nan 0.000 0.446 79 L N 3.123 124.187 121.223 -0.266 0.000 2.334 79 L HA 0.770 5.115 4.340 0.008 0.000 0.273 79 L C -1.797 175.000 176.870 -0.121 0.000 1.013 79 L CA -0.504 54.312 54.840 -0.040 0.000 0.816 79 L CB 0.987 43.089 42.059 0.072 0.000 1.278 79 L HN 0.648 nan 8.230 nan 0.000 0.431 80 Y N 4.128 124.694 120.300 0.444 0.000 2.536 80 Y HA 0.678 5.233 4.550 0.008 0.000 0.347 80 Y C -0.944 175.127 175.900 0.285 0.000 1.000 80 Y CA -0.868 57.447 58.100 0.359 0.000 1.051 80 Y CB 2.041 40.604 38.460 0.171 0.000 1.259 80 Y HN 0.534 nan 8.280 nan 0.000 0.468 81 L N 2.898 124.114 121.223 -0.013 0.000 2.372 81 L HA 0.485 4.830 4.340 0.008 0.000 0.273 81 L C -1.023 175.709 176.870 -0.230 0.000 0.989 81 L CA -0.685 53.919 54.840 -0.393 0.000 0.841 81 L CB 1.446 42.696 42.059 -1.348 0.000 1.225 81 L HN 0.656 nan 8.230 nan 0.000 0.414 82 Q N 4.941 124.685 119.800 -0.093 0.000 2.314 82 Q HA 0.598 4.942 4.340 0.008 0.000 0.257 82 Q C -1.381 174.490 176.000 -0.216 0.000 0.975 82 Q CA 0.330 56.056 55.803 -0.128 0.000 0.933 82 Q CB 0.974 29.670 28.738 -0.070 0.000 1.195 82 Q HN 0.681 nan 8.270 nan 0.000 0.426 83 M N 3.862 123.262 119.600 -0.334 0.000 2.181 83 M HA 0.502 4.987 4.480 0.008 0.000 0.323 83 M C -0.744 175.277 176.300 -0.464 0.000 1.004 83 M CA -0.653 54.282 55.300 -0.609 0.000 0.941 83 M CB 1.609 33.848 32.600 -0.602 0.000 1.579 83 M HN 0.443 nan 8.290 nan 0.000 0.427 84 N N 0.627 119.032 118.700 -0.491 0.000 2.404 84 N HA 0.412 5.156 4.740 0.008 0.000 0.297 84 N C -0.465 174.903 175.510 -0.236 0.000 1.163 84 N CA -0.400 52.480 53.050 -0.283 0.000 0.864 84 N CB 1.880 40.245 38.487 -0.203 0.000 1.247 84 N HN 0.721 nan 8.380 nan 0.000 0.510 85 S N -0.022 115.591 115.700 -0.144 0.000 3.524 85 S HA -0.168 4.307 4.470 0.008 0.000 0.377 85 S C 0.313 174.864 174.600 -0.081 0.000 0.949 85 S CA 0.168 58.312 58.200 -0.094 0.000 1.264 85 S CB -1.541 61.614 63.200 -0.074 0.000 0.918 85 S HN 0.369 nan 8.310 nan 0.000 0.517 86 L N 1.166 122.339 121.223 -0.083 0.000 2.467 86 L HA 0.431 4.776 4.340 0.008 0.000 0.270 86 L C 1.026 177.898 176.870 0.004 0.000 1.205 86 L CA 0.135 54.947 54.840 -0.045 0.000 0.828 86 L CB 0.357 42.387 42.059 -0.049 0.000 1.101 86 L HN 0.572 nan 8.230 nan 0.000 0.479 87 R N 1.197 121.726 120.500 0.047 0.000 2.817 87 R HA 0.649 4.994 4.340 0.008 0.000 0.268 87 R C 0.272 176.620 176.300 0.081 0.000 1.027 87 R CA -0.331 55.801 56.100 0.053 0.000 0.928 87 R CB 1.246 31.575 30.300 0.049 0.000 1.228 87 R HN 0.474 nan 8.270 nan 0.000 0.469 88 A N 0.878 123.737 122.820 0.065 0.000 1.948 88 A HA -0.223 4.102 4.320 0.008 0.000 0.220 88 A C 1.398 179.043 177.584 0.101 0.000 1.177 88 A CA 2.038 54.120 52.037 0.075 0.000 0.636 88 A CB -0.747 18.282 19.000 0.049 0.000 0.815 88 A HN 0.835 nan 8.150 nan 0.000 0.449 89 E N 0.561 120.823 120.200 0.103 0.000 2.409 89 E HA -0.076 4.278 4.350 0.008 0.000 0.198 89 E C 0.840 177.548 176.600 0.181 0.000 1.024 89 E CA 0.946 57.417 56.400 0.120 0.000 0.861 89 E CB -0.144 29.614 29.700 0.097 0.000 0.788 89 E HN 0.573 nan 8.360 nan 0.000 0.521 90 D N 0.252 120.786 120.400 0.223 0.000 2.355 90 D HA -0.025 4.620 4.640 0.008 0.000 0.218 90 D C -0.036 176.473 176.300 0.347 0.000 1.004 90 D CA 0.473 54.681 54.000 0.348 0.000 0.880 90 D CB -0.067 40.944 40.800 0.352 0.000 0.911 90 D HN 0.035 nan 8.370 nan 0.000 0.528 91 T N 1.530 116.224 114.554 0.233 0.000 2.793 91 T HA 0.419 4.774 4.350 0.008 0.000 0.289 91 T C 0.191 175.000 174.700 0.181 0.000 0.956 91 T CA 0.064 62.291 62.100 0.213 0.000 1.177 91 T CB 0.641 69.608 68.868 0.164 0.000 0.897 91 T HN 0.144 nan 8.240 nan 0.000 0.533 92 A N 3.219 126.158 122.820 0.198 0.000 2.549 92 A HA 0.566 4.890 4.320 0.008 0.000 0.291 92 A C -0.936 176.674 177.584 0.044 0.000 1.034 92 A CA -0.832 51.222 52.037 0.029 0.000 0.655 92 A CB 0.805 19.671 19.000 -0.224 0.000 1.299 92 A HN 0.545 nan 8.150 nan 0.000 0.427 93 V N 1.462 121.335 119.914 -0.069 0.000 2.488 93 V HA 0.325 4.450 4.120 0.008 0.000 0.277 93 V C -0.925 174.991 176.094 -0.296 0.000 1.046 93 V CA 0.261 62.480 62.300 -0.135 0.000 0.986 93 V CB 0.255 31.933 31.823 -0.243 0.000 0.989 93 V HN 0.640 nan 8.190 nan 0.000 0.475 94 Y N 4.624 124.834 120.300 -0.149 0.000 2.335 94 Y HA 0.519 5.073 4.550 0.008 0.000 0.339 94 Y C -0.187 175.726 175.900 0.022 0.000 0.987 94 Y CA -0.541 57.565 58.100 0.010 0.000 1.140 94 Y CB 0.922 39.417 38.460 0.058 0.000 1.173 94 Y HN 0.526 nan 8.280 nan 0.000 0.486 95 Y N 2.134 122.673 120.300 0.398 0.000 2.360 95 Y HA 0.454 5.009 4.550 0.008 0.000 0.337 95 Y C 0.394 176.377 175.900 0.138 0.000 1.039 95 Y CA -1.203 57.084 58.100 0.311 0.000 1.109 95 Y CB 1.061 39.743 38.460 0.370 0.000 1.201 95 Y HN 0.681 nan 8.280 nan 0.000 0.458 96 c N 1.193 119.777 118.600 -0.025 0.000 2.405 96 c HA 0.974 5.549 4.570 0.008 0.000 0.365 96 c C 0.037 173.930 174.090 -0.328 0.000 1.233 96 c CA -0.695 55.291 56.329 -0.573 0.000 2.230 96 c CB -0.183 41.761 42.510 -0.943 0.000 2.443 96 c HN 0.975 nan 8.230 nan 0.000 0.556 97 A N 3.250 125.785 122.820 -0.475 0.000 2.488 97 A HA 0.725 5.050 4.320 0.008 0.000 0.298 97 A C -0.516 176.898 177.584 -0.282 0.000 1.044 97 A CA -0.595 51.116 52.037 -0.543 0.000 0.693 97 A CB 0.913 19.138 19.000 -1.292 0.000 1.272 97 A HN 1.017 nan 8.150 nan 0.000 0.402 98 R N 1.363 121.764 120.500 -0.164 0.000 2.389 98 R HA 0.427 4.772 4.340 0.008 0.000 0.295 98 R C 0.505 176.814 176.300 0.015 0.000 1.075 98 R CA 0.486 56.551 56.100 -0.059 0.000 1.005 98 R CB 0.737 30.957 30.300 -0.133 0.000 0.987 98 R HN 0.920 nan 8.270 nan 0.000 0.452 99 G N 4.506 113.359 108.800 0.087 0.000 2.377 99 G HA2 0.347 4.311 3.960 0.008 0.000 0.299 99 G HA3 0.347 4.311 3.960 0.008 0.000 0.299 99 G C -0.346 174.546 174.900 -0.013 0.000 1.150 99 G CA -0.639 44.469 45.100 0.013 0.000 0.847 99 G HN 0.476 nan 8.290 nan 0.000 0.501 100 I N 2.774 123.149 120.570 -0.325 0.000 2.306 100 I HA 0.141 4.316 4.170 0.008 0.000 0.288 100 I C -0.967 174.981 176.117 -0.281 0.000 1.036 100 I CA -1.078 60.009 61.300 -0.355 0.000 1.221 100 I CB 0.902 38.408 38.000 -0.824 0.000 1.385 100 I HN 0.382 nan 8.210 nan 0.000 0.472 101 Y N 8.500 128.700 120.300 -0.167 0.000 2.587 101 Y HA 0.344 4.898 4.550 0.007 0.000 0.328 101 Y C -0.699 175.196 175.900 -0.007 0.000 0.980 101 Y CA -1.213 56.791 58.100 -0.161 0.000 1.272 101 Y CB 0.949 39.255 38.460 -0.257 0.000 1.094 101 Y HN 0.562 nan 8.280 nan 0.000 0.503 102 F N 3.087 123.029 119.950 -0.012 0.000 1.853 102 F HA 0.303 4.835 4.527 0.008 0.000 0.305 102 F C -1.233 174.436 175.800 -0.218 0.000 1.060 102 F CA -0.138 57.717 58.000 -0.241 0.000 1.226 102 F CB 0.299 39.034 39.000 -0.441 0.000 1.600 102 F HN 0.078 nan 8.300 nan 0.000 0.480 103 Y N 2.176 122.679 120.300 0.339 0.000 2.535 103 Y HA 0.483 5.038 4.550 0.008 0.000 0.349 103 Y C 1.032 177.008 175.900 0.127 0.000 0.992 103 Y CA 0.132 58.358 58.100 0.209 0.000 1.248 103 Y CB 0.501 39.132 38.460 0.286 0.000 1.124 103 Y HN 0.534 nan 8.280 nan 0.000 0.520 104 G N 2.144 111.047 108.800 0.172 0.000 2.574 104 G HA2 -0.395 3.569 3.960 0.008 0.000 0.301 104 G HA3 -0.395 3.569 3.960 0.008 0.000 0.301 104 G C 0.700 175.658 174.900 0.097 0.000 1.166 104 G CA 0.675 45.831 45.100 0.094 0.000 0.971 104 G HN 0.762 nan 8.290 nan 0.000 0.542 105 T N -3.044 111.496 114.554 -0.023 0.000 2.636 105 T HA 0.613 4.968 4.350 0.008 0.000 0.199 105 T C 0.636 175.149 174.700 -0.312 0.000 0.770 105 T CA 1.200 63.145 62.100 -0.258 0.000 1.712 105 T CB 0.535 69.145 68.868 -0.430 0.000 3.035 105 T HN 1.135 nan 8.240 nan 0.000 0.396 106 T N 1.616 115.850 114.554 -0.533 0.000 2.841 106 T HA 0.641 4.996 4.350 0.008 0.000 0.283 106 T C -1.383 172.937 174.700 -0.635 0.000 1.000 106 T CA -0.616 61.125 62.100 -0.599 0.000 0.977 106 T CB 0.831 69.236 68.868 -0.771 0.000 0.979 106 T HN 0.637 nan 8.240 nan 0.000 0.446 107 Y N 0.221 120.160 120.300 -0.601 0.000 2.659 107 Y HA 0.862 5.417 4.550 0.008 0.000 0.333 107 Y C -1.442 174.015 175.900 -0.739 0.000 1.064 107 Y CA -2.197 55.441 58.100 -0.770 0.000 1.141 107 Y CB 0.979 39.254 38.460 -0.307 0.000 1.316 107 Y HN 0.484 nan 8.280 nan 0.000 0.509 108 F N 1.562 121.581 119.950 0.116 0.000 2.403 108 F HA 0.279 4.810 4.527 0.007 0.000 0.355 108 F C 0.260 176.089 175.800 0.049 0.000 1.119 108 F CA -0.876 57.046 58.000 -0.130 0.000 1.007 108 F CB 1.372 40.065 39.000 -0.511 0.000 1.194 108 F HN 0.688 nan 8.300 nan 0.000 0.443 109 D N 1.233 121.680 120.400 0.079 0.000 2.301 109 D HA -0.032 4.613 4.640 0.008 0.000 0.206 109 D C -0.263 175.886 176.300 -0.252 0.000 0.979 109 D CA 0.788 54.781 54.000 -0.012 0.000 0.874 109 D CB -0.021 40.747 40.800 -0.054 0.000 0.968 109 D HN 0.350 nan 8.370 nan 0.000 0.510 110 Y N -1.275 119.033 120.300 0.014 0.000 2.477 110 Y HA 0.476 5.030 4.550 0.008 0.000 0.347 110 Y C -0.961 174.932 175.900 -0.012 0.000 0.981 110 Y CA -1.155 56.975 58.100 0.051 0.000 1.033 110 Y CB 1.650 40.055 38.460 -0.092 0.000 1.245 110 Y HN -0.225 nan 8.280 nan 0.000 0.455 111 W N 0.724 122.088 121.300 0.107 0.000 2.844 111 W HA 0.695 5.361 4.660 0.009 0.000 0.340 111 W C 0.279 176.853 176.519 0.090 0.000 1.093 111 W CA -1.247 56.121 57.345 0.039 0.000 1.212 111 W CB 1.453 30.865 29.460 -0.080 0.000 1.422 111 W HN 0.700 nan 8.180 nan 0.000 0.515 112 G N 1.134 110.141 108.800 0.344 0.000 2.621 112 G HA2 0.205 4.169 3.960 0.008 0.000 0.271 112 G HA3 0.205 4.169 3.960 0.008 0.000 0.271 112 G C 0.757 175.893 174.900 0.393 0.000 1.236 112 G CA -0.320 44.955 45.100 0.291 0.000 0.958 112 G HN 0.541 nan 8.290 nan 0.000 0.512 113 Q N -0.242 119.722 119.800 0.274 0.000 2.297 113 Q HA 0.183 4.528 4.340 0.008 0.000 0.204 113 Q C 0.893 177.053 176.000 0.266 0.000 0.962 113 Q CA 1.219 57.174 55.803 0.252 0.000 0.879 113 Q CB -0.479 28.347 28.738 0.146 0.000 0.947 113 Q HN 1.874 nan 8.270 nan 0.000 0.462 114 G N 0.146 109.054 108.800 0.180 0.000 2.719 114 G HA2 -0.149 3.816 3.960 0.008 0.000 0.686 114 G HA3 -0.149 3.816 3.960 0.008 0.000 0.686 114 G C -1.092 173.783 174.900 -0.040 0.000 1.201 114 G CA -0.126 44.863 45.100 -0.185 0.000 0.768 114 G HN 0.349 nan 8.290 nan 0.000 0.629 115 T N 0.816 115.365 114.554 -0.008 0.000 2.848 115 T HA 0.582 4.936 4.350 0.008 0.000 0.285 115 T C -0.182 174.561 174.700 0.070 0.000 0.995 115 T CA -0.455 61.676 62.100 0.051 0.000 0.970 115 T CB 1.164 70.088 68.868 0.094 0.000 0.976 115 T HN 1.470 nan 8.240 nan 0.000 0.441 116 L N 6.423 127.679 121.223 0.054 0.000 2.331 116 L HA 0.691 5.036 4.340 0.008 0.000 0.278 116 L C -0.922 176.010 176.870 0.104 0.000 1.106 116 L CA 0.026 54.916 54.840 0.083 0.000 0.824 116 L CB 0.971 43.059 42.059 0.049 0.000 1.142 116 L HN 0.450 nan 8.230 nan 0.000 0.443 117 V N 4.349 124.368 119.914 0.175 0.000 2.409 117 V HA 0.508 4.633 4.120 0.008 0.000 0.291 117 V C -0.151 176.040 176.094 0.161 0.000 1.020 117 V CA -0.458 61.922 62.300 0.133 0.000 0.848 117 V CB 1.719 33.591 31.823 0.082 0.000 0.990 117 V HN 0.861 nan 8.190 nan 0.000 0.430 118 T N 4.441 119.072 114.554 0.128 0.000 2.815 118 T HA 0.465 4.819 4.350 0.008 0.000 0.289 118 T C -0.366 174.432 174.700 0.164 0.000 1.000 118 T CA -0.349 61.847 62.100 0.160 0.000 0.958 118 T CB 1.458 70.425 68.868 0.165 0.000 0.944 118 T HN 0.314 nan 8.240 nan 0.000 0.442 119 V N 3.486 123.493 119.914 0.155 0.000 2.364 119 V HA 0.727 4.852 4.120 0.008 0.000 0.272 119 V C 0.224 176.391 176.094 0.121 0.000 1.036 119 V CA -0.325 62.047 62.300 0.120 0.000 0.880 119 V CB 1.169 33.048 31.823 0.094 0.000 0.991 119 V HN 0.901 nan 8.190 nan 0.000 0.460 120 S N 2.806 118.569 115.700 0.105 0.000 2.537 120 S HA 0.424 4.899 4.470 0.008 0.000 0.270 120 S C 0.504 175.068 174.600 -0.059 0.000 1.142 120 S CA 0.084 58.306 58.200 0.036 0.000 0.870 120 S CB 2.184 65.458 63.200 0.123 0.000 1.112 120 S HN 0.901 nan 8.310 nan 0.000 0.466 121 S N 2.289 117.909 115.700 -0.133 0.000 2.557 121 S HA 0.535 5.010 4.470 0.008 0.000 0.223 121 S C 0.818 175.271 174.600 -0.246 0.000 0.969 121 S CA 0.117 58.231 58.200 -0.144 0.000 0.927 121 S CB -0.022 63.119 63.200 -0.099 0.000 0.806 121 S HN 1.052 nan 8.310 nan 0.000 0.489 122 A N 1.494 124.029 122.820 -0.475 0.000 2.310 122 A HA 0.698 5.023 4.320 0.008 0.000 0.260 122 A C 0.304 177.559 177.584 -0.548 0.000 1.112 122 A CA -0.376 51.274 52.037 -0.644 0.000 0.804 122 A CB 0.290 18.619 19.000 -1.118 0.000 1.081 122 A HN 0.380 nan 8.150 nan 0.000 0.499 123 S N -0.431 115.077 115.700 -0.320 0.000 2.503 123 S HA 0.476 4.951 4.470 0.008 0.000 0.301 123 S C -0.146 174.557 174.600 0.172 0.000 1.087 123 S CA -0.474 57.697 58.200 -0.048 0.000 1.042 123 S CB 1.441 64.635 63.200 -0.011 0.000 1.043 123 S HN 0.753 nan 8.310 nan 0.000 0.489 124 T N 3.566 118.313 114.554 0.322 0.000 2.891 124 T HA 0.139 4.493 4.350 0.008 0.000 0.296 124 T C 0.000 174.869 174.700 0.281 0.000 1.025 124 T CA 0.600 62.931 62.100 0.384 0.000 1.149 124 T CB -0.233 68.784 68.868 0.250 0.000 1.007 124 T HN 0.460 nan 8.240 nan 0.000 0.528 125 K N 1.804 122.407 120.400 0.339 0.000 2.575 125 K HA 0.491 4.815 4.320 0.008 0.000 0.255 125 K C -0.175 176.559 176.600 0.224 0.000 0.953 125 K CA -0.340 56.087 56.287 0.234 0.000 0.840 125 K CB 1.275 33.878 32.500 0.171 0.000 1.303 125 K HN 0.651 nan 8.250 nan 0.000 0.438 126 G N 3.986 112.896 108.800 0.182 0.000 2.503 126 G HA2 0.405 4.370 3.960 0.008 0.000 0.257 126 G HA3 0.405 4.370 3.960 0.008 0.000 0.257 126 G C -2.294 172.608 174.900 0.003 0.000 1.214 126 G CA -1.073 44.091 45.100 0.106 0.000 0.839 126 G HN 0.499 nan 8.290 nan 0.000 0.559 127 P HA 0.210 nan 4.420 nan 0.000 0.274 127 P C -0.362 176.886 177.300 -0.086 0.000 1.237 127 P CA -0.389 62.692 63.100 -0.032 0.000 0.793 127 P CB 1.210 32.847 31.700 -0.105 0.000 0.977 128 S N 0.066 115.695 115.700 -0.120 0.000 2.508 128 S HA 0.437 4.911 4.470 0.008 0.000 0.284 128 S C 0.027 174.272 174.600 -0.591 0.000 1.192 128 S CA -0.732 57.255 58.200 -0.356 0.000 1.070 128 S CB 0.851 63.844 63.200 -0.345 0.000 1.004 128 S HN 0.236 nan 8.310 nan 0.000 0.493 129 V N 3.476 122.987 119.914 -0.671 0.000 2.417 129 V HA 0.534 4.659 4.120 0.008 0.000 0.291 129 V C -0.965 174.749 176.094 -0.633 0.000 1.024 129 V CA -0.573 61.421 62.300 -0.510 0.000 0.861 129 V CB 0.413 32.081 31.823 -0.257 0.000 0.985 129 V HN 0.828 nan 8.190 nan 0.000 0.436 130 F N 5.431 125.405 119.950 0.040 0.000 2.532 130 F HA 0.605 5.137 4.527 0.008 0.000 0.321 130 F C -2.198 173.642 175.800 0.067 0.000 1.089 130 F CA -2.754 55.275 58.000 0.048 0.000 0.926 130 F CB 2.276 41.305 39.000 0.048 0.000 1.168 130 F HN 0.292 nan 8.300 nan 0.000 0.459 131 P HA 0.136 nan 4.420 nan 0.000 0.271 131 P C -0.900 176.514 177.300 0.190 0.000 1.216 131 P CA -0.039 63.182 63.100 0.202 0.000 0.771 131 P CB 1.024 32.824 31.700 0.167 0.000 0.864 132 L N 2.577 123.913 121.223 0.188 0.000 2.315 132 L HA 0.432 4.777 4.340 0.008 0.000 0.278 132 L C 0.957 177.890 176.870 0.104 0.000 1.088 132 L CA -0.779 54.144 54.840 0.138 0.000 0.899 132 L CB 0.432 42.577 42.059 0.144 0.000 1.277 132 L HN 0.355 nan 8.230 nan 0.000 0.431 133 A N 5.442 128.312 122.820 0.083 0.000 2.401 133 A HA 0.559 4.884 4.320 0.008 0.000 0.259 133 A C -2.016 175.587 177.584 0.032 0.000 1.103 133 A CA -1.063 51.013 52.037 0.065 0.000 0.789 133 A CB -0.246 18.792 19.000 0.063 0.000 1.035 133 A HN 0.446 nan 8.150 nan 0.000 0.491 134 P HA 0.119 nan 4.420 nan 0.000 0.268 134 P C 0.059 177.361 177.300 0.003 0.000 1.204 134 P CA 0.061 63.153 63.100 -0.013 0.000 0.768 134 P CB 0.867 32.545 31.700 -0.037 0.000 0.842 135 S N 2.361 118.061 115.700 -0.001 0.000 2.580 135 S HA 0.275 4.750 4.470 0.008 0.000 0.274 135 S C 0.655 175.259 174.600 0.006 0.000 1.329 135 S CA -0.433 57.770 58.200 0.005 0.000 1.036 135 S CB 0.061 63.262 63.200 0.002 0.000 0.919 135 S HN 0.574 nan 8.310 nan 0.000 0.515 143 T N 0.820 115.365 114.554 -0.015 0.000 2.824 143 T HA 0.776 5.131 4.350 0.008 0.000 0.282 143 T C 0.050 174.729 174.700 -0.035 0.000 0.993 143 T CA 0.054 62.138 62.100 -0.026 0.000 0.967 143 T CB 2.023 70.877 68.868 -0.024 0.000 0.960 143 T HN 0.859 nan 8.240 nan 0.000 0.441 144 A N 2.164 124.951 122.820 -0.056 0.000 2.330 144 A HA 0.953 5.278 4.320 0.008 0.000 0.329 144 A C -0.414 177.106 177.584 -0.106 0.000 1.135 144 A CA -0.917 51.079 52.037 -0.068 0.000 0.817 144 A CB 1.117 20.076 19.000 -0.068 0.000 1.269 144 A HN 1.034 nan 8.150 nan 0.000 0.469 145 A N 0.851 123.616 122.820 -0.092 0.000 2.331 145 A HA 0.733 5.058 4.320 0.008 0.000 0.320 145 A C -0.515 176.994 177.584 -0.125 0.000 1.138 145 A CA -0.423 51.548 52.037 -0.110 0.000 0.790 145 A CB 0.337 19.311 19.000 -0.045 0.000 1.206 145 A HN 1.769 nan 8.150 nan 0.000 0.470 146 L N 0.166 121.266 121.223 -0.206 0.000 2.250 146 L HA 1.115 5.459 4.340 0.008 0.000 0.252 146 L C 0.170 176.960 176.870 -0.133 0.000 1.054 146 L CA -0.290 54.461 54.840 -0.149 0.000 0.856 146 L CB 1.409 43.351 42.059 -0.196 0.000 1.443 146 L HN 1.195 nan 8.230 nan 0.000 0.427 147 G N -1.670 107.183 108.800 0.087 0.000 2.430 147 G HA2 0.540 4.505 3.960 0.008 0.000 0.300 147 G HA3 0.540 4.505 3.960 0.008 0.000 0.300 147 G C -2.037 173.175 174.900 0.520 0.000 1.330 147 G CA -0.425 44.888 45.100 0.356 0.000 0.813 147 G HN 0.814 nan 8.290 nan 0.000 0.487 148 c N -0.625 118.273 118.600 0.496 0.000 2.634 148 c HA 0.753 5.328 4.570 0.008 0.000 0.313 148 c C -0.374 173.847 174.090 0.218 0.000 1.198 148 c CA -0.562 55.921 56.329 0.258 0.000 1.605 148 c CB 1.054 43.599 42.510 0.059 0.000 2.196 148 c HN 0.784 nan 8.230 nan 0.000 0.486 149 L N 3.561 124.905 121.223 0.202 0.000 2.265 149 L HA 0.611 4.956 4.340 0.008 0.000 0.289 149 L C -0.527 176.436 176.870 0.155 0.000 1.033 149 L CA 0.232 55.199 54.840 0.213 0.000 0.814 149 L CB 0.996 43.220 42.059 0.274 0.000 1.203 149 L HN 0.529 nan 8.230 nan 0.000 0.423 150 V N 5.798 125.797 119.914 0.143 0.000 2.270 150 V HA 0.378 4.503 4.120 0.008 0.000 0.263 150 V C 0.174 176.405 176.094 0.228 0.000 1.066 150 V CA -0.586 61.768 62.300 0.090 0.000 0.857 150 V CB 0.434 32.272 31.823 0.025 0.000 1.099 150 V HN 0.727 nan 8.190 nan 0.000 0.476 151 K N 2.954 123.463 120.400 0.181 0.000 2.164 151 K HA 0.461 4.785 4.320 0.008 0.000 0.258 151 K C -0.596 176.128 176.600 0.207 0.000 0.951 151 K CA -0.471 55.956 56.287 0.232 0.000 0.844 151 K CB 0.924 33.611 32.500 0.312 0.000 1.099 151 K HN 0.578 nan 8.250 nan 0.000 0.435 152 D N 2.166 122.653 120.400 0.145 0.000 2.872 152 D HA -0.202 4.443 4.640 0.008 0.000 0.248 152 D C -1.404 174.969 176.300 0.122 0.000 1.104 152 D CA 1.191 55.241 54.000 0.084 0.000 0.784 152 D CB -1.384 39.474 40.800 0.096 0.000 1.036 152 D HN 0.515 nan 8.370 nan 0.000 0.426 153 Y N -1.404 118.925 120.300 0.048 0.000 2.570 153 Y HA 0.821 5.376 4.550 0.008 0.000 0.345 153 Y C -1.074 174.958 175.900 0.221 0.000 1.014 153 Y CA -1.707 56.369 58.100 -0.040 0.000 1.063 153 Y CB 1.693 39.916 38.460 -0.395 0.000 1.272 153 Y HN -0.023 nan 8.280 nan 0.000 0.477 154 F N 3.373 123.445 119.950 0.203 0.000 2.672 154 F HA 0.653 5.185 4.527 0.008 0.000 0.311 154 F C -3.031 173.019 175.800 0.417 0.000 1.113 154 F CA -2.062 56.122 58.000 0.307 0.000 0.996 154 F CB 2.343 41.453 39.000 0.182 0.000 1.286 154 F HN 0.453 nan 8.300 nan 0.000 0.441 155 P HA 0.232 nan 4.420 nan 0.000 0.293 155 P C -0.990 176.223 177.300 -0.146 0.000 1.304 155 P CA -0.229 62.299 63.100 -0.953 0.000 0.767 155 P CB 0.998 32.143 31.700 -0.924 0.000 1.247 156 E N 0.193 120.186 120.200 -0.345 0.000 2.409 156 E HA 0.164 4.519 4.350 0.008 0.000 0.257 156 E C -1.748 174.799 176.600 -0.089 0.000 1.150 156 E CA -1.011 55.283 56.400 -0.177 0.000 0.942 156 E CB -0.385 29.082 29.700 -0.389 0.000 0.979 156 E HN 0.457 nan 8.360 nan 0.000 0.447 157 P HA 0.237 nan 4.420 nan 0.000 0.288 157 P C -1.027 176.273 177.300 0.000 0.000 1.297 157 P CA -0.594 62.502 63.100 -0.006 0.000 0.864 157 P CB 1.162 32.837 31.700 -0.042 0.000 1.237 158 V N -2.944 116.895 119.914 -0.124 0.000 2.881 158 V HA 0.889 5.014 4.120 0.008 0.000 0.316 158 V C -0.136 175.882 176.094 -0.127 0.000 1.070 158 V CA -0.653 61.517 62.300 -0.216 0.000 0.976 158 V CB 1.133 32.627 31.823 -0.547 0.000 1.038 158 V HN 0.802 nan 8.190 nan 0.000 0.446 159 T N -0.005 114.479 114.554 -0.117 0.000 2.885 159 T HA 0.830 5.185 4.350 0.008 0.000 0.285 159 T C -0.713 173.920 174.700 -0.112 0.000 1.019 159 T CA -0.711 61.336 62.100 -0.088 0.000 1.010 159 T CB 1.592 70.418 68.868 -0.071 0.000 1.022 159 T HN 0.993 nan 8.240 nan 0.000 0.466 160 V N 2.630 122.488 119.914 -0.094 0.000 2.577 160 V HA 0.732 4.857 4.120 0.008 0.000 0.303 160 V C 0.068 176.083 176.094 -0.133 0.000 1.042 160 V CA -0.800 61.409 62.300 -0.152 0.000 0.872 160 V CB 1.590 33.334 31.823 -0.132 0.000 0.998 160 V HN 1.288 nan 8.190 nan 0.000 0.423 161 S N 2.584 118.158 115.700 -0.210 0.000 2.677 161 S HA 0.839 5.314 4.470 0.008 0.000 0.304 161 S C -1.608 172.813 174.600 -0.298 0.000 1.108 161 S CA -0.791 57.336 58.200 -0.122 0.000 0.944 161 S CB 1.949 65.119 63.200 -0.051 0.000 1.127 161 S HN 0.547 nan 8.310 nan 0.000 0.511 162 W N 0.723 122.031 121.300 0.013 0.000 2.600 162 W HA 0.526 5.191 4.660 0.008 0.000 0.325 162 W C -0.240 176.300 176.519 0.036 0.000 1.034 162 W CA -0.292 57.077 57.345 0.039 0.000 1.226 162 W CB 1.006 30.498 29.460 0.055 0.000 1.379 162 W HN 0.827 nan 8.180 nan 0.000 0.466 163 N N 1.948 120.798 118.700 0.250 0.000 2.727 163 N HA -0.236 4.509 4.740 0.008 0.000 0.249 163 N C 0.195 175.747 175.510 0.070 0.000 1.048 163 N CA 1.670 54.804 53.050 0.139 0.000 0.714 163 N CB -1.706 36.866 38.487 0.142 0.000 0.959 163 N HN 0.530 nan 8.380 nan 0.000 0.544 164 S N -2.684 113.036 115.700 0.033 0.000 3.533 164 S HA -0.155 4.320 4.470 0.008 0.000 0.347 164 S C 1.351 175.964 174.600 0.023 0.000 1.101 164 S CA 1.879 60.084 58.200 0.008 0.000 1.009 164 S CB -1.532 61.667 63.200 -0.001 0.000 0.916 164 S HN 1.648 nan 8.310 nan 0.000 0.496 165 G N -0.628 108.204 108.800 0.052 0.000 2.175 165 G HA2 -0.116 3.848 3.960 0.008 0.000 0.244 165 G HA3 -0.116 3.848 3.960 0.008 0.000 0.244 165 G C 0.850 175.786 174.900 0.060 0.000 0.982 165 G CA 0.851 45.984 45.100 0.056 0.000 0.641 165 G HN 1.653 nan 8.290 nan 0.000 0.527 166 A N -0.941 121.919 122.820 0.065 0.000 2.015 166 A HA 0.505 4.830 4.320 0.008 0.000 0.219 166 A C 1.190 178.816 177.584 0.070 0.000 1.163 166 A CA 1.753 53.822 52.037 0.053 0.000 0.646 166 A CB 0.041 19.065 19.000 0.040 0.000 0.806 166 A HN 1.331 nan 8.150 nan 0.000 0.448 167 L N 0.550 121.844 121.223 0.119 0.000 2.316 167 L HA 0.501 4.846 4.340 0.008 0.000 0.280 167 L C 0.785 177.718 176.870 0.105 0.000 1.006 167 L CA 0.822 55.733 54.840 0.119 0.000 0.836 167 L CB 1.531 43.704 42.059 0.190 0.000 1.221 167 L HN 0.273 nan 8.230 nan 0.000 0.418 168 T N -1.375 113.202 114.554 0.038 0.000 3.010 168 T HA 0.217 4.572 4.350 0.008 0.000 0.252 168 T C 0.720 175.389 174.700 -0.050 0.000 0.963 168 T CA 0.082 62.189 62.100 0.012 0.000 0.952 168 T CB -0.109 68.767 68.868 0.014 0.000 1.182 168 T HN 0.403 nan 8.240 nan 0.000 0.495 169 S N 1.365 117.033 115.700 -0.054 0.000 2.533 169 S HA 0.468 4.942 4.470 0.008 0.000 0.282 169 S C 1.519 176.034 174.600 -0.142 0.000 1.304 169 S CA 0.547 58.697 58.200 -0.084 0.000 1.063 169 S CB 0.214 63.382 63.200 -0.054 0.000 0.881 169 S HN 1.149 nan 8.310 nan 0.000 0.493 170 G N 2.010 110.693 108.800 -0.195 0.000 2.162 170 G HA2 -0.243 3.722 3.960 0.008 0.000 0.260 170 G HA3 -0.243 3.722 3.960 0.008 0.000 0.260 170 G C 0.137 174.794 174.900 -0.405 0.000 0.976 170 G CA 0.090 45.028 45.100 -0.270 0.000 0.655 170 G HN 0.698 nan 8.290 nan 0.000 0.533 171 V N 2.311 121.998 119.914 -0.378 0.000 2.530 171 V HA 0.456 4.581 4.120 0.008 0.000 0.282 171 V C 0.290 176.092 176.094 -0.488 0.000 1.048 171 V CA -0.372 61.724 62.300 -0.339 0.000 0.997 171 V CB 1.234 32.978 31.823 -0.132 0.000 0.987 171 V HN 0.359 nan 8.190 nan 0.000 0.477 172 H N 2.279 121.253 119.070 -0.161 0.000 2.727 172 H HA 0.386 4.947 4.556 0.008 0.000 0.330 172 H C -0.432 174.677 175.328 -0.365 0.000 0.986 172 H CA -0.437 55.415 56.048 -0.327 0.000 1.251 172 H CB 1.910 31.369 29.762 -0.506 0.000 1.493 172 H HN 0.548 nan 8.280 nan 0.000 0.515 173 T N 5.064 119.523 114.554 -0.158 0.000 2.756 173 T HA 0.306 4.660 4.350 0.008 0.000 0.290 173 T C 0.336 174.962 174.700 -0.125 0.000 0.985 173 T CA -0.473 61.595 62.100 -0.054 0.000 0.955 173 T CB 0.136 69.039 68.868 0.059 0.000 0.930 173 T HN 0.184 nan 8.240 nan 0.000 0.451 174 F N 3.434 123.463 119.950 0.131 0.000 2.382 174 F HA 0.394 4.925 4.527 0.008 0.000 0.331 174 F C -1.601 174.259 175.800 0.099 0.000 1.121 174 F CA -2.335 55.727 58.000 0.104 0.000 1.183 174 F CB 0.103 39.159 39.000 0.095 0.000 1.207 174 F HN 0.338 nan 8.300 nan 0.000 0.555 175 P HA 0.099 nan 4.420 nan 0.000 0.266 175 P C -0.931 176.502 177.300 0.221 0.000 1.195 175 P CA -0.243 62.975 63.100 0.198 0.000 0.768 175 P CB 0.369 32.169 31.700 0.166 0.000 0.838 176 A N 2.899 125.840 122.820 0.201 0.000 2.483 176 A HA 0.284 4.609 4.320 0.008 0.000 0.238 176 A C -0.082 177.652 177.584 0.250 0.000 1.070 176 A CA -0.063 52.122 52.037 0.247 0.000 0.770 176 A CB -0.055 19.084 19.000 0.232 0.000 1.008 176 A HN 0.385 nan 8.150 nan 0.000 0.497 177 V N 3.347 123.397 119.914 0.228 0.000 2.398 177 V HA 0.269 4.394 4.120 0.008 0.000 0.286 177 V C -0.100 176.055 176.094 0.102 0.000 1.026 177 V CA -0.586 61.805 62.300 0.152 0.000 0.868 177 V CB 1.276 33.146 31.823 0.078 0.000 0.982 177 V HN 0.792 nan 8.190 nan 0.000 0.443 178 L N 5.938 127.166 121.223 0.008 0.000 2.369 178 L HA 0.348 4.693 4.340 0.008 0.000 0.279 178 L C 0.355 177.111 176.870 -0.190 0.000 1.108 178 L CA 0.643 55.303 54.840 -0.301 0.000 0.852 178 L CB 0.541 42.425 42.059 -0.291 0.000 1.169 178 L HN 0.720 nan 8.230 nan 0.000 0.452 179 Q N 1.986 121.656 119.800 -0.216 0.000 2.318 179 Q HA 0.211 4.555 4.340 0.008 0.000 0.222 179 Q C 1.317 177.240 176.000 -0.128 0.000 1.003 179 Q CA 0.295 56.021 55.803 -0.127 0.000 0.936 179 Q CB 0.838 29.517 28.738 -0.099 0.000 1.204 179 Q HN 0.815 nan 8.270 nan 0.000 0.524 180 S N -0.627 115.021 115.700 -0.086 0.000 2.419 180 S HA -0.173 4.301 4.470 0.008 0.000 0.233 180 S C 1.759 176.307 174.600 -0.087 0.000 1.016 180 S CA 1.293 59.447 58.200 -0.075 0.000 0.974 180 S CB -0.396 62.773 63.200 -0.052 0.000 0.786 180 S HN 0.656 nan 8.310 nan 0.000 0.492 181 S N 0.728 116.373 115.700 -0.093 0.000 2.507 181 S HA 0.304 4.779 4.470 0.008 0.000 0.235 181 S C 1.794 176.309 174.600 -0.142 0.000 0.988 181 S CA 0.713 58.854 58.200 -0.098 0.000 0.944 181 S CB -1.011 62.142 63.200 -0.078 0.000 0.762 181 S HN 1.531 nan 8.310 nan 0.000 0.526 182 G N 0.517 109.208 108.800 -0.181 0.000 2.176 182 G HA2 -0.223 3.742 3.960 0.008 0.000 0.253 182 G HA3 -0.223 3.742 3.960 0.008 0.000 0.253 182 G C -0.060 174.661 174.900 -0.298 0.000 0.979 182 G CA 0.314 45.265 45.100 -0.248 0.000 0.641 182 G HN 0.547 nan 8.290 nan 0.000 0.530 183 L N -0.143 120.939 121.223 -0.235 0.000 2.379 183 L HA 0.660 5.005 4.340 0.008 0.000 0.269 183 L C 0.684 177.349 176.870 -0.341 0.000 1.084 183 L CA -1.403 53.330 54.840 -0.178 0.000 0.802 183 L CB 0.702 42.714 42.059 -0.078 0.000 1.175 183 L HN 0.080 nan 8.230 nan 0.000 0.448 184 Y N 0.232 120.332 120.300 -0.333 0.000 2.316 184 Y HA 0.407 4.962 4.550 0.008 0.000 0.324 184 Y C 0.570 176.169 175.900 -0.501 0.000 1.267 184 Y CA 0.055 57.841 58.100 -0.522 0.000 1.311 184 Y CB 1.727 39.652 38.460 -0.892 0.000 1.267 184 Y HN 0.475 nan 8.280 nan 0.000 0.516 185 S N 1.991 117.681 115.700 -0.017 0.000 2.546 185 S HA 0.797 5.272 4.470 0.008 0.000 0.274 185 S C -1.929 172.829 174.600 0.264 0.000 1.121 185 S CA -0.644 57.650 58.200 0.156 0.000 0.887 185 S CB 0.798 64.065 63.200 0.112 0.000 1.094 185 S HN 0.566 nan 8.310 nan 0.000 0.474 186 L N 1.185 122.607 121.223 0.332 0.000 2.465 186 L HA 0.887 5.232 4.340 0.008 0.000 0.257 186 L C -0.940 176.083 176.870 0.254 0.000 0.988 186 L CA -0.380 54.633 54.840 0.288 0.000 0.827 186 L CB 1.490 43.737 42.059 0.314 0.000 1.397 186 L HN 0.442 nan 8.230 nan 0.000 0.410 187 S N 0.807 116.680 115.700 0.289 0.000 2.503 187 S HA 0.811 5.286 4.470 0.008 0.000 0.301 187 S C -0.787 174.076 174.600 0.439 0.000 1.087 187 S CA -0.532 57.861 58.200 0.322 0.000 1.042 187 S CB 1.527 64.882 63.200 0.259 0.000 1.043 187 S HN 0.868 nan 8.310 nan 0.000 0.489 188 S N 2.106 118.039 115.700 0.389 0.000 2.519 188 S HA 0.749 5.223 4.470 0.008 0.000 0.309 188 S C -0.611 174.282 174.600 0.489 0.000 1.100 188 S CA -0.614 57.840 58.200 0.424 0.000 1.059 188 S CB 0.473 63.919 63.200 0.410 0.000 1.008 188 S HN 0.705 nan 8.310 nan 0.000 0.478 189 V N 2.405 122.515 119.914 0.327 0.000 3.074 189 V HA 1.011 5.135 4.120 0.008 0.000 0.314 189 V C -0.721 175.276 176.094 -0.162 0.000 1.117 189 V CA -0.709 61.671 62.300 0.133 0.000 1.014 189 V CB 1.560 33.516 31.823 0.222 0.000 1.057 189 V HN 0.741 nan 8.190 nan 0.000 0.438 190 V N 1.807 121.502 119.914 -0.364 0.000 2.851 190 V HA 0.742 4.866 4.120 0.008 0.000 0.307 190 V C -0.126 175.765 176.094 -0.339 0.000 1.129 190 V CA 0.494 62.519 62.300 -0.459 0.000 0.932 190 V CB 2.638 33.969 31.823 -0.819 0.000 1.024 190 V HN 1.483 nan 8.190 nan 0.000 0.426 191 T N 3.767 118.180 114.554 -0.236 0.000 2.837 191 T HA 0.809 5.164 4.350 0.008 0.000 0.285 191 T C -0.325 174.259 174.700 -0.193 0.000 0.984 191 T CA -0.114 61.880 62.100 -0.177 0.000 1.049 191 T CB 1.335 70.150 68.868 -0.088 0.000 0.947 191 T HN 1.580 nan 8.240 nan 0.000 0.472 192 V N -0.919 118.884 119.914 -0.186 0.000 3.181 192 V HA 0.798 4.923 4.120 0.008 0.000 0.308 192 V C -3.229 172.823 176.094 -0.070 0.000 1.214 192 V CA -3.337 58.883 62.300 -0.134 0.000 1.053 192 V CB 1.410 33.110 31.823 -0.205 0.000 1.069 192 V HN 0.619 nan 8.190 nan 0.000 0.441 193 P HA 0.266 nan 4.420 nan 0.000 0.267 193 P C 0.786 178.090 177.300 0.006 0.000 1.209 193 P CA 0.424 63.524 63.100 0.000 0.000 0.763 193 P CB 1.021 32.734 31.700 0.022 0.000 0.816 194 S N 2.050 117.748 115.700 -0.003 0.000 2.400 194 S HA -0.164 4.311 4.470 0.008 0.000 0.232 194 S C 1.829 176.442 174.600 0.022 0.000 1.025 194 S CA 1.926 60.128 58.200 0.003 0.000 0.993 194 S CB -0.681 62.518 63.200 -0.001 0.000 0.808 194 S HN 0.651 nan 8.310 nan 0.000 0.478 195 S N 1.671 117.385 115.700 0.024 0.000 2.442 195 S HA -0.100 4.375 4.470 0.008 0.000 0.236 195 S C 1.835 176.462 174.600 0.044 0.000 1.007 195 S CA 1.142 59.358 58.200 0.028 0.000 0.965 195 S CB -0.543 62.669 63.200 0.021 0.000 0.773 195 S HN 0.644 nan 8.310 nan 0.000 0.504 196 S N 1.442 117.183 115.700 0.068 0.000 2.501 196 S HA 0.241 4.716 4.470 0.008 0.000 0.220 196 S C 1.639 176.322 174.600 0.138 0.000 0.997 196 S CA -0.042 58.220 58.200 0.102 0.000 0.919 196 S CB -0.700 62.596 63.200 0.160 0.000 0.778 196 S HN 0.502 nan 8.310 nan 0.000 0.523 197 L N 1.185 122.485 121.223 0.128 0.000 2.275 197 L HA 0.099 4.444 4.340 0.008 0.000 0.215 197 L C 2.719 179.653 176.870 0.107 0.000 1.119 197 L CA 0.979 55.909 54.840 0.150 0.000 0.790 197 L CB -0.795 41.315 42.059 0.086 0.000 0.919 197 L HN 0.549 nan 8.230 nan 0.000 0.443 198 G N -0.781 108.060 108.800 0.069 0.000 2.464 198 G HA2 -0.175 3.789 3.960 0.008 0.000 0.217 198 G HA3 -0.175 3.789 3.960 0.008 0.000 0.217 198 G C 1.616 176.537 174.900 0.035 0.000 1.138 198 G CA 1.225 46.353 45.100 0.047 0.000 0.793 198 G HN 0.446 nan 8.290 nan 0.000 0.539 199 T N -3.377 111.195 114.554 0.030 0.000 2.989 199 T HA 0.245 4.599 4.350 0.008 0.000 0.250 199 T C 0.829 175.508 174.700 -0.035 0.000 0.981 199 T CA 0.095 62.196 62.100 0.002 0.000 0.980 199 T CB 0.232 69.101 68.868 0.003 0.000 1.133 199 T HN 0.155 nan 8.240 nan 0.000 0.489 200 Q N 2.283 122.048 119.800 -0.057 0.000 2.271 200 Q HA 0.533 4.878 4.340 0.008 0.000 0.258 200 Q C -0.996 174.784 176.000 -0.366 0.000 0.936 200 Q CA -0.110 55.560 55.803 -0.222 0.000 0.909 200 Q CB 1.429 30.000 28.738 -0.279 0.000 1.253 200 Q HN 0.222 nan 8.270 nan 0.000 0.440 201 T N 4.559 118.897 114.554 -0.360 0.000 2.856 201 T HA 0.377 4.732 4.350 0.008 0.000 0.292 201 T C -1.051 173.382 174.700 -0.446 0.000 0.980 201 T CA 0.112 62.058 62.100 -0.257 0.000 1.091 201 T CB 0.174 68.980 68.868 -0.104 0.000 0.936 201 T HN 0.436 nan 8.240 nan 0.000 0.503 202 Y N 2.397 122.766 120.300 0.115 0.000 2.326 202 Y HA 0.588 5.143 4.550 0.008 0.000 0.329 202 Y C 0.032 176.092 175.900 0.266 0.000 0.973 202 Y CA -0.931 57.293 58.100 0.207 0.000 1.162 202 Y CB 1.068 39.636 38.460 0.180 0.000 1.147 202 Y HN 0.433 nan 8.280 nan 0.000 0.456 203 I N 3.863 124.671 120.570 0.397 0.000 2.533 203 I HA 0.393 4.567 4.170 0.008 0.000 0.290 203 I C -0.603 175.488 176.117 -0.044 0.000 1.056 203 I CA -0.935 60.466 61.300 0.169 0.000 1.057 203 I CB 1.492 39.527 38.000 0.059 0.000 1.240 203 I HN 0.656 nan 8.210 nan 0.000 0.423 204 c N 3.849 122.192 118.600 -0.429 0.000 2.350 204 c HA 0.569 5.143 4.570 0.008 0.000 0.348 204 c C -0.320 173.480 174.090 -0.484 0.000 1.260 204 c CA -0.702 55.047 56.329 -0.966 0.000 1.966 204 c CB 0.277 41.953 42.510 -1.389 0.000 2.380 204 c HN 0.709 nan 8.230 nan 0.000 0.535 205 N N 2.973 121.411 118.700 -0.437 0.000 2.476 205 N HA 0.440 5.185 4.740 0.008 0.000 0.257 205 N C -1.092 174.274 175.510 -0.240 0.000 0.970 205 N CA -0.225 52.674 53.050 -0.252 0.000 0.938 205 N CB 1.910 40.296 38.487 -0.169 0.000 1.144 205 N HN 0.642 nan 8.380 nan 0.000 0.500 206 V N 2.444 122.236 119.914 -0.203 0.000 2.417 206 V HA 0.348 4.473 4.120 0.008 0.000 0.291 206 V C 0.056 176.069 176.094 -0.135 0.000 1.024 206 V CA -0.776 61.414 62.300 -0.183 0.000 0.861 206 V CB 1.624 33.330 31.823 -0.195 0.000 0.985 206 V HN 0.579 nan 8.190 nan 0.000 0.436 207 N N 2.555 121.183 118.700 -0.121 0.000 2.314 207 N HA 0.334 5.079 4.740 0.008 0.000 0.294 207 N C -1.188 174.286 175.510 -0.059 0.000 1.029 207 N CA -0.440 52.560 53.050 -0.084 0.000 0.845 207 N CB 1.603 40.043 38.487 -0.080 0.000 1.321 207 N HN 0.876 nan 8.380 nan 0.000 0.481 208 H N 3.295 122.272 119.070 -0.154 0.000 2.791 208 H HA 0.216 4.777 4.556 0.008 0.000 0.272 208 H C 0.166 175.438 175.328 -0.093 0.000 1.188 208 H CA -0.248 55.704 56.048 -0.159 0.000 1.436 208 H CB 0.821 30.476 29.762 -0.179 0.000 1.467 208 H HN 0.532 nan 8.280 nan 0.000 0.500 209 K N 2.815 123.051 120.400 -0.274 0.000 2.097 209 K HA -0.067 4.258 4.320 0.008 0.000 0.206 209 K C -1.043 175.375 176.600 -0.302 0.000 1.049 209 K CA 1.361 57.510 56.287 -0.230 0.000 0.933 209 K CB -0.485 31.921 32.500 -0.156 0.000 0.717 209 K HN 0.447 nan 8.250 nan 0.000 0.442 210 P HA -0.155 nan 4.420 nan 0.000 0.219 210 P C 0.820 177.972 177.300 -0.246 0.000 1.146 210 P CA 1.437 64.323 63.100 -0.357 0.000 0.808 210 P CB 0.117 31.574 31.700 -0.405 0.000 0.779 211 S N -3.377 112.145 115.700 -0.297 0.000 2.539 211 S HA 0.128 4.603 4.470 0.008 0.000 0.221 211 S C 0.611 175.203 174.600 -0.014 0.000 0.987 211 S CA -0.369 57.819 58.200 -0.019 0.000 0.929 211 S CB -0.896 62.435 63.200 0.219 0.000 0.832 211 S HN -0.067 nan 8.310 nan 0.000 0.492 212 N N 1.771 120.426 118.700 -0.075 0.000 2.727 212 N HA -0.114 4.630 4.740 0.008 0.000 0.249 212 N C -1.041 174.463 175.510 -0.012 0.000 1.048 212 N CA 1.327 54.350 53.050 -0.046 0.000 0.714 212 N CB -1.868 36.599 38.487 -0.032 0.000 0.959 212 N HN 0.560 nan 8.380 nan 0.000 0.544 213 T N 0.931 115.494 114.554 0.014 0.000 2.795 213 T HA 0.434 4.789 4.350 0.008 0.000 0.282 213 T C 0.497 175.194 174.700 -0.005 0.000 0.980 213 T CA -0.393 61.724 62.100 0.028 0.000 1.012 213 T CB 2.073 70.991 68.868 0.083 0.000 0.936 213 T HN 0.001 nan 8.240 nan 0.000 0.457 214 K N 2.267 122.651 120.400 -0.026 0.000 2.443 214 K HA 0.686 5.011 4.320 0.008 0.000 0.252 214 K C -1.497 175.067 176.600 -0.059 0.000 0.933 214 K CA -0.776 55.482 56.287 -0.048 0.000 0.792 214 K CB 2.359 34.831 32.500 -0.046 0.000 1.185 214 K HN 0.308 nan 8.250 nan 0.000 0.425 215 V N 2.743 122.607 119.914 -0.084 0.000 2.623 215 V HA 0.244 4.369 4.120 0.008 0.000 0.304 215 V C -1.111 174.916 176.094 -0.112 0.000 1.054 215 V CA -1.048 61.196 62.300 -0.094 0.000 0.882 215 V CB 2.071 33.826 31.823 -0.114 0.000 1.002 215 V HN 0.711 nan 8.190 nan 0.000 0.424 216 D N 3.659 124.004 120.400 -0.092 0.000 2.256 216 D HA 0.498 5.143 4.640 0.008 0.000 0.240 216 D C -0.430 175.822 176.300 -0.081 0.000 1.062 216 D CA -0.569 53.372 54.000 -0.098 0.000 0.832 216 D CB 2.545 43.302 40.800 -0.071 0.000 1.135 216 D HN 0.277 nan 8.370 nan 0.000 0.484 217 K N 1.624 121.966 120.400 -0.097 0.000 2.413 217 K HA 0.216 4.541 4.320 0.008 0.000 0.257 217 K C -0.574 176.027 176.600 0.003 0.000 0.946 217 K CA -0.700 55.558 56.287 -0.048 0.000 0.823 217 K CB 1.377 33.842 32.500 -0.059 0.000 1.109 217 K HN 0.116 nan 8.250 nan 0.000 0.427 218 K N 3.116 123.542 120.400 0.043 0.000 2.322 218 K HA 0.288 4.612 4.320 0.008 0.000 0.283 218 K C -0.587 176.096 176.600 0.139 0.000 1.042 218 K CA -0.453 55.892 56.287 0.096 0.000 0.958 218 K CB 0.633 33.178 32.500 0.076 0.000 0.984 218 K HN 0.355 nan 8.250 nan 0.000 0.473 219 V N 0.000 120.043 119.914 0.215 0.000 2.409 219 V HA 0.000 4.125 4.120 0.008 0.000 0.244 219 V CA 0.000 62.434 62.300 0.224 0.000 1.235 219 V CB 0.000 32.011 31.823 0.314 0.000 1.184 219 V HN 0.000 nan 8.190 nan 0.000 0.556