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 3eob_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 SNTKVDKKVE 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 0.000 176.541 176.600 -0.098 0.000 1.382 1 E CA 0.000 56.371 56.400 -0.048 0.000 0.976 1 E CB 0.000 29.685 29.700 -0.024 0.000 0.812 2 V N 3.694 123.461 119.914 -0.245 0.000 2.529 2 V HA 0.072 4.206 4.120 0.023 0.000 0.292 2 V C 0.338 176.286 176.094 -0.244 0.000 1.028 2 V CA 0.352 62.439 62.300 -0.355 0.000 1.074 2 V CB 0.566 31.730 31.823 -1.099 0.000 0.958 2 V HN 0.418 nan 8.190 nan 0.000 0.481 3 Q N 5.366 125.116 119.800 -0.082 0.000 2.285 3 Q HA 0.530 4.884 4.340 0.023 0.000 0.269 3 Q C -1.279 174.728 176.000 0.013 0.000 1.030 3 Q CA -0.537 55.248 55.803 -0.028 0.000 0.788 3 Q CB 2.946 31.672 28.738 -0.019 0.000 1.266 3 Q HN 0.623 nan 8.270 nan 0.000 0.438 4 L N 2.801 124.043 121.223 0.031 0.000 2.384 4 L HA 0.427 4.781 4.340 0.023 0.000 0.261 4 L C -0.457 176.432 176.870 0.032 0.000 1.024 4 L CA -0.733 54.125 54.840 0.031 0.000 0.899 4 L CB 1.482 43.563 42.059 0.036 0.000 1.243 4 L HN 0.267 nan 8.230 nan 0.000 0.449 5 V N 2.345 122.264 119.914 0.008 0.000 2.567 5 V HA 0.334 4.468 4.120 0.023 0.000 0.289 5 V C 0.276 176.381 176.094 0.018 0.000 1.049 5 V CA -0.593 61.717 62.300 0.017 0.000 0.969 5 V CB 1.672 33.495 31.823 0.001 0.000 0.995 5 V HN 0.620 nan 8.190 nan 0.000 0.471 6 E N 2.684 122.913 120.200 0.047 0.000 2.263 6 E HA 0.801 5.165 4.350 0.023 0.000 0.264 6 E C -0.773 175.869 176.600 0.070 0.000 0.923 6 E CA -0.620 55.828 56.400 0.079 0.000 0.802 6 E CB 2.358 32.128 29.700 0.116 0.000 1.228 6 E HN 0.775 nan 8.360 nan 0.000 0.417 7 S N -1.243 114.513 115.700 0.093 0.000 2.615 7 S HA 0.636 5.119 4.470 0.023 0.000 0.268 7 S C 0.393 175.033 174.600 0.066 0.000 1.146 7 S CA -0.119 58.118 58.200 0.061 0.000 0.818 7 S CB 1.358 64.584 63.200 0.044 0.000 1.111 7 S HN 0.960 nan 8.310 nan 0.000 0.465 8 G N -0.380 108.436 108.800 0.026 0.000 2.218 8 G HA2 0.092 4.066 3.960 0.023 0.000 0.216 8 G HA3 0.092 4.066 3.960 0.023 0.000 0.216 8 G C 0.745 175.620 174.900 -0.042 0.000 0.994 8 G CA 0.198 45.299 45.100 0.001 0.000 0.637 8 G HN 1.655 nan 8.290 nan 0.000 0.505 9 G N -0.586 108.191 108.800 -0.039 0.000 2.580 9 G HA2 0.786 4.759 3.960 0.023 0.000 0.278 9 G HA3 0.786 4.759 3.960 0.023 0.000 0.278 9 G C 0.683 175.545 174.900 -0.064 0.000 1.212 9 G CA 0.981 46.043 45.100 -0.064 0.000 0.939 9 G HN 1.702 nan 8.290 nan 0.000 0.513 10 G N -1.453 107.305 108.800 -0.070 0.000 2.534 10 G HA2 0.334 4.308 3.960 0.023 0.000 0.142 10 G HA3 0.334 4.308 3.960 0.023 0.000 0.142 10 G C -1.584 173.274 174.900 -0.069 0.000 1.178 10 G CA -0.307 44.748 45.100 -0.075 0.000 1.037 10 G HN 1.067 nan 8.290 nan 0.000 0.474 11 L N 1.252 122.441 121.223 -0.057 0.000 2.317 11 L HA 0.899 5.253 4.340 0.023 0.000 0.281 11 L C -0.607 176.260 176.870 -0.004 0.000 1.024 11 L CA -0.792 54.035 54.840 -0.021 0.000 0.810 11 L CB 1.001 43.067 42.059 0.012 0.000 1.240 11 L HN 1.023 nan 8.230 nan 0.000 0.427 12 V N 5.072 124.993 119.914 0.012 0.000 2.888 12 V HA 0.435 4.569 4.120 0.023 0.000 0.309 12 V C -0.687 175.422 176.094 0.025 0.000 1.114 12 V CA -0.695 61.604 62.300 -0.001 0.000 0.940 12 V CB 2.406 34.205 31.823 -0.039 0.000 1.021 12 V HN 0.869 nan 8.190 nan 0.000 0.426 13 Q N 5.055 124.865 119.800 0.017 0.000 2.373 13 Q HA 0.370 4.723 4.340 0.023 0.000 0.255 13 Q C -2.452 173.556 176.000 0.014 0.000 0.980 13 Q CA -1.780 54.038 55.803 0.025 0.000 0.882 13 Q CB 0.595 29.342 28.738 0.015 0.000 1.249 13 Q HN 0.560 nan 8.270 nan 0.000 0.438 14 P HA 0.009 nan 4.420 nan 0.000 0.266 14 P C 0.464 177.765 177.300 0.001 0.000 1.195 14 P CA 0.828 63.939 63.100 0.018 0.000 0.768 14 P CB 0.379 32.095 31.700 0.027 0.000 0.838 15 G N 1.225 110.020 108.800 -0.007 0.000 2.143 15 G HA2 -0.135 3.839 3.960 0.023 0.000 0.248 15 G HA3 -0.135 3.839 3.960 0.023 0.000 0.248 15 G C 0.553 175.433 174.900 -0.033 0.000 0.991 15 G CA -0.052 45.037 45.100 -0.019 0.000 0.689 15 G HN 0.888 nan 8.290 nan 0.000 0.522 16 G N -1.284 107.492 108.800 -0.040 0.000 2.795 16 G HA2 0.827 4.800 3.960 0.023 0.000 0.267 16 G HA3 0.827 4.800 3.960 0.023 0.000 0.267 16 G C -0.142 174.704 174.900 -0.089 0.000 1.362 16 G CA 0.454 45.521 45.100 -0.055 0.000 1.048 16 G HN 0.927 nan 8.290 nan 0.000 0.547 17 S N -1.872 113.768 115.700 -0.100 0.000 2.732 17 S HA 0.799 5.283 4.470 0.023 0.000 0.293 17 S C -1.544 172.969 174.600 -0.146 0.000 1.159 17 S CA -0.428 57.687 58.200 -0.142 0.000 0.847 17 S CB 1.918 65.037 63.200 -0.135 0.000 1.169 17 S HN 0.987 nan 8.310 nan 0.000 0.501 18 L N 1.059 122.171 121.223 -0.185 0.000 2.703 18 L HA 0.489 4.843 4.340 0.023 0.000 0.257 18 L C -1.646 175.103 176.870 -0.202 0.000 0.923 18 L CA -0.162 54.572 54.840 -0.176 0.000 0.936 18 L CB 1.610 43.556 42.059 -0.189 0.000 1.482 18 L HN 0.696 nan 8.230 nan 0.000 0.432 19 R N 4.435 124.845 120.500 -0.150 0.000 2.288 19 R HA 0.692 5.046 4.340 0.023 0.000 0.326 19 R C -1.119 175.144 176.300 -0.062 0.000 0.959 19 R CA -0.645 55.379 56.100 -0.127 0.000 0.834 19 R CB 0.866 31.102 30.300 -0.108 0.000 1.157 19 R HN 0.731 nan 8.270 nan 0.000 0.470 20 L N 1.597 122.750 121.223 -0.115 0.000 2.456 20 L HA 0.391 4.745 4.340 0.023 0.000 0.257 20 L C 0.117 177.121 176.870 0.224 0.000 1.162 20 L CA -0.204 54.624 54.840 -0.020 0.000 0.808 20 L CB 1.488 43.424 42.059 -0.205 0.000 1.136 20 L HN 0.581 nan 8.230 nan 0.000 0.466 21 S N -0.563 115.308 115.700 0.285 0.000 2.548 21 S HA 0.427 4.911 4.470 0.023 0.000 0.286 21 S C -1.298 173.413 174.600 0.186 0.000 1.098 21 S CA -0.621 57.711 58.200 0.219 0.000 0.930 21 S CB 1.917 65.209 63.200 0.154 0.000 1.070 21 S HN 0.669 nan 8.310 nan 0.000 0.480 22 c N 3.244 121.849 118.600 0.008 0.000 2.534 22 c HA 0.770 5.354 4.570 0.023 0.000 0.309 22 c C 0.155 174.161 174.090 -0.140 0.000 1.072 22 c CA -0.416 55.872 56.329 -0.068 0.000 1.441 22 c CB -1.455 40.916 42.510 -0.231 0.000 1.906 22 c HN 0.974 nan 8.230 nan 0.000 0.429 23 A N 4.656 127.409 122.820 -0.113 0.000 2.302 23 A HA 0.735 5.069 4.320 0.023 0.000 0.295 23 A C 0.423 177.935 177.584 -0.120 0.000 1.235 23 A CA 0.184 52.127 52.037 -0.156 0.000 0.876 23 A CB 0.331 19.259 19.000 -0.120 0.000 1.133 23 A HN 1.615 nan 8.150 nan 0.000 0.533 24 A N 2.821 125.545 122.820 -0.160 0.000 2.306 24 A HA 0.777 5.110 4.320 0.023 0.000 0.314 24 A C 0.211 177.711 177.584 -0.140 0.000 1.164 24 A CA -0.342 51.658 52.037 -0.062 0.000 0.822 24 A CB 0.603 19.665 19.000 0.103 0.000 1.130 24 A HN 1.137 nan 8.150 nan 0.000 0.496 25 S N -0.162 115.501 115.700 -0.060 0.000 2.540 25 S HA 0.753 5.237 4.470 0.023 0.000 0.275 25 S C 0.488 175.073 174.600 -0.024 0.000 1.123 25 S CA -0.084 58.061 58.200 -0.091 0.000 0.907 25 S CB 1.703 64.861 63.200 -0.070 0.000 1.081 25 S HN 2.359 nan 8.310 nan 0.000 0.476 26 G N 0.555 109.326 108.800 -0.048 0.000 2.201 26 G HA2 -0.151 3.823 3.960 0.023 0.000 0.212 26 G HA3 -0.151 3.823 3.960 0.023 0.000 0.212 26 G C -0.349 174.614 174.900 0.105 0.000 0.994 26 G CA 0.402 45.513 45.100 0.017 0.000 0.644 26 G HN 1.414 nan 8.290 nan 0.000 0.508 27 Y N -1.408 118.855 120.300 -0.062 0.000 2.705 27 Y HA 0.790 5.353 4.550 0.022 0.000 0.332 27 Y C 0.051 175.966 175.900 0.026 0.000 1.221 27 Y CA -0.803 57.278 58.100 -0.032 0.000 1.059 27 Y CB 0.913 39.319 38.460 -0.089 0.000 1.298 27 Y HN 0.404 nan 8.280 nan 0.000 0.459 28 S N 2.329 118.077 115.700 0.079 0.000 2.700 28 S HA 0.094 4.578 4.470 0.023 0.000 0.321 28 S C 0.827 175.397 174.600 -0.050 0.000 1.161 28 S CA -0.426 57.769 58.200 -0.009 0.000 1.078 28 S CB -1.178 62.069 63.200 0.079 0.000 1.302 28 S HN 0.715 nan 8.310 nan 0.000 0.540 29 F N 4.336 123.993 119.950 -0.488 0.000 2.101 29 F HA -0.282 4.258 4.527 0.022 0.000 0.298 29 F C 2.478 178.192 175.800 -0.143 0.000 1.076 29 F CA 2.249 60.005 58.000 -0.406 0.000 1.248 29 F CB -0.382 38.410 39.000 -0.346 0.000 0.999 29 F HN 0.671 nan 8.300 nan 0.000 0.488 30 T N -2.650 111.847 114.554 -0.095 0.000 3.284 30 T HA 0.189 4.553 4.350 0.023 0.000 0.252 30 T C 1.475 176.088 174.700 -0.145 0.000 1.144 30 T CA 0.442 62.432 62.100 -0.184 0.000 1.021 30 T CB -0.280 68.572 68.868 -0.027 0.000 0.984 30 T HN 0.348 nan 8.240 nan 0.000 0.545 31 G N -0.635 108.103 108.800 -0.103 0.000 2.939 31 G HA2 0.302 4.276 3.960 0.023 0.000 0.216 31 G HA3 0.302 4.276 3.960 0.023 0.000 0.216 31 G C -0.128 174.571 174.900 -0.334 0.000 1.125 31 G CA -0.403 44.642 45.100 -0.092 0.000 0.766 31 G HN 0.565 nan 8.290 nan 0.000 0.541 32 H N -2.004 116.869 119.070 -0.329 0.000 2.747 32 H HA 0.501 5.071 4.556 0.022 0.000 0.371 32 H C -1.106 173.854 175.328 -0.614 0.000 1.161 32 H CA -0.833 55.004 56.048 -0.351 0.000 1.167 32 H CB 1.274 30.921 29.762 -0.191 0.000 1.732 32 H HN 0.185 nan 8.280 nan 0.000 0.544 33 W N 2.102 123.205 121.300 -0.330 0.000 2.184 33 W HA 0.352 5.026 4.660 0.023 0.000 0.338 33 W C -0.334 176.047 176.519 -0.230 0.000 1.257 33 W CA -0.193 56.955 57.345 -0.328 0.000 1.243 33 W CB 0.622 29.965 29.460 -0.196 0.000 1.122 33 W HN 0.147 nan 8.180 nan 0.000 0.585 34 M N 2.998 122.618 119.600 0.035 0.000 2.326 34 M HA 0.314 4.807 4.480 0.023 0.000 0.306 34 M C -0.648 175.624 176.300 -0.047 0.000 1.054 34 M CA -0.711 54.544 55.300 -0.075 0.000 0.922 34 M CB 1.566 34.065 32.600 -0.168 0.000 1.632 34 M HN 0.456 nan 8.290 nan 0.000 0.436 35 N N 1.050 119.640 118.700 -0.184 0.000 2.457 35 N HA 0.550 5.304 4.740 0.023 0.000 0.290 35 N C -1.689 173.558 175.510 -0.439 0.000 1.232 35 N CA -0.297 52.648 53.050 -0.174 0.000 0.852 35 N CB 2.124 40.523 38.487 -0.146 0.000 1.313 35 N HN 0.578 nan 8.380 nan 0.000 0.522 36 W N 0.507 121.648 121.300 -0.265 0.000 2.619 36 W HA 0.495 5.169 4.660 0.024 0.000 0.327 36 W C -0.930 175.400 176.519 -0.315 0.000 1.027 36 W CA -0.556 56.652 57.345 -0.230 0.000 1.233 36 W CB 1.419 30.787 29.460 -0.153 0.000 1.370 36 W HN -0.023 nan 8.180 nan 0.000 0.453 37 V N 4.821 124.745 119.914 0.018 0.000 2.483 37 V HA 0.526 4.660 4.120 0.023 0.000 0.297 37 V C -0.014 176.148 176.094 0.113 0.000 1.027 37 V CA -1.187 61.117 62.300 0.007 0.000 0.855 37 V CB 1.377 33.177 31.823 -0.038 0.000 0.995 37 V HN 0.580 nan 8.190 nan 0.000 0.424 38 R N 3.515 123.933 120.500 -0.137 0.000 2.674 38 R HA 0.798 5.151 4.340 0.023 0.000 0.266 38 R C -0.712 175.539 176.300 -0.082 0.000 1.016 38 R CA -0.836 55.035 56.100 -0.381 0.000 1.062 38 R CB 1.857 31.494 30.300 -1.105 0.000 1.142 38 R HN 0.639 nan 8.270 nan 0.000 0.517 39 Q N 1.169 120.928 119.800 -0.068 0.000 2.350 39 Q HA 0.358 4.712 4.340 0.023 0.000 0.255 39 Q C -1.465 174.566 176.000 0.051 0.000 0.951 39 Q CA -0.560 55.290 55.803 0.078 0.000 0.751 39 Q CB 2.136 31.021 28.738 0.246 0.000 1.296 39 Q HN 0.866 nan 8.270 nan 0.000 0.453 40 A N 5.023 127.879 122.820 0.060 0.000 2.488 40 A HA 0.357 4.691 4.320 0.023 0.000 0.249 40 A C -2.207 175.428 177.584 0.085 0.000 1.083 40 A CA -0.866 51.218 52.037 0.079 0.000 0.768 40 A CB -0.286 18.768 19.000 0.089 0.000 1.017 40 A HN 0.541 nan 8.150 nan 0.000 0.496 41 P HA -0.012 nan 4.420 nan 0.000 0.252 41 P C 1.006 178.354 177.300 0.080 0.000 1.136 41 P CA 2.337 65.487 63.100 0.084 0.000 0.778 41 P CB -0.044 31.711 31.700 0.092 0.000 0.722 42 G N 1.974 110.819 108.800 0.075 0.000 2.249 42 G HA2 -0.293 3.681 3.960 0.023 0.000 0.273 42 G HA3 -0.293 3.681 3.960 0.023 0.000 0.273 42 G C 0.107 175.045 174.900 0.064 0.000 1.036 42 G CA 0.321 45.461 45.100 0.067 0.000 0.824 42 G HN 0.537 nan 8.290 nan 0.000 0.504 43 K N -1.248 119.194 120.400 0.070 0.000 2.126 43 K HA 0.684 5.018 4.320 0.023 0.000 0.245 43 K C 1.159 177.802 176.600 0.071 0.000 1.068 43 K CA -0.582 55.746 56.287 0.068 0.000 0.877 43 K CB 0.773 33.316 32.500 0.073 0.000 1.406 43 K HN 0.279 nan 8.250 nan 0.000 0.490 44 G N 0.452 109.296 108.800 0.073 0.000 2.683 44 G HA2 0.325 4.298 3.960 0.023 0.000 0.260 44 G HA3 0.325 4.298 3.960 0.023 0.000 0.260 44 G C -0.488 174.473 174.900 0.102 0.000 1.238 44 G CA -0.445 44.704 45.100 0.080 0.000 0.934 44 G HN 0.267 nan 8.290 nan 0.000 0.534 45 L N -0.741 120.555 121.223 0.122 0.000 2.344 45 L HA 0.558 4.912 4.340 0.023 0.000 0.272 45 L C 0.305 177.281 176.870 0.177 0.000 1.035 45 L CA -0.426 54.509 54.840 0.160 0.000 0.807 45 L CB 1.747 43.927 42.059 0.202 0.000 1.237 45 L HN 0.481 nan 8.230 nan 0.000 0.442 46 E N 0.397 120.701 120.200 0.174 0.000 2.275 46 E HA 0.194 4.558 4.350 0.023 0.000 0.270 46 E C -1.939 174.781 176.600 0.200 0.000 0.882 46 E CA -0.736 55.790 56.400 0.210 0.000 0.758 46 E CB 2.109 31.936 29.700 0.210 0.000 1.195 46 E HN 0.445 nan 8.360 nan 0.000 0.419 47 W N 4.927 126.285 121.300 0.097 0.000 2.351 47 W HA 0.289 4.961 4.660 0.021 0.000 0.311 47 W C -0.213 176.274 176.519 -0.053 0.000 1.168 47 W CA -0.285 57.081 57.345 0.035 0.000 1.200 47 W CB 0.995 30.541 29.460 0.142 0.000 1.221 47 W HN 0.338 nan 8.180 nan 0.000 0.519 48 V N 5.133 124.512 119.914 -0.891 0.000 2.436 48 V HA 0.504 4.638 4.120 0.023 0.000 0.240 48 V C 1.076 176.486 176.094 -1.140 0.000 1.040 48 V CA 1.230 62.876 62.300 -1.090 0.000 1.052 48 V CB -0.711 30.541 31.823 -0.951 0.000 0.707 48 V HN 0.847 nan 8.190 nan 0.000 0.469 49 G N -0.088 107.789 108.800 -1.539 0.000 2.313 49 G HA2 0.487 4.461 3.960 0.023 0.000 0.296 49 G HA3 0.487 4.461 3.960 0.023 0.000 0.296 49 G C -1.374 173.304 174.900 -0.371 0.000 1.356 49 G CA -0.306 44.035 45.100 -1.265 0.000 0.833 49 G HN 0.317 nan 8.290 nan 0.000 0.552 50 M N -0.840 118.741 119.600 -0.031 0.000 2.550 50 M HA 0.920 5.413 4.480 0.023 0.000 0.292 50 M C -1.351 175.067 176.300 0.195 0.000 1.221 50 M CA -1.086 54.331 55.300 0.196 0.000 0.873 50 M CB 2.654 35.486 32.600 0.388 0.000 1.727 50 M HN 0.858 nan 8.290 nan 0.000 0.459 51 I N 0.362 121.081 120.570 0.248 0.000 2.969 51 I HA 0.515 4.699 4.170 0.023 0.000 0.307 51 I C -1.628 174.513 176.117 0.039 0.000 1.149 51 I CA -0.281 61.129 61.300 0.184 0.000 1.008 51 I CB 2.428 40.476 38.000 0.079 0.000 1.232 51 I HN 0.864 nan 8.210 nan 0.000 0.435 52 H N 7.030 125.906 119.070 -0.323 0.000 2.595 52 H HA 0.425 4.995 4.556 0.023 0.000 0.313 52 H C -2.379 172.668 175.328 -0.469 0.000 1.023 52 H CA -2.033 53.578 56.048 -0.729 0.000 1.218 52 H CB 1.989 30.934 29.762 -1.361 0.000 1.403 52 H HN 0.405 nan 8.280 nan 0.000 0.477 53 P HA -0.302 nan 4.420 nan 0.000 0.218 53 P C 1.788 179.034 177.300 -0.091 0.000 1.165 53 P CA 3.019 65.903 63.100 -0.361 0.000 0.922 53 P CB 0.144 31.292 31.700 -0.921 0.000 0.794 54 S N -0.801 114.893 115.700 -0.010 0.000 2.409 54 S HA -0.259 4.225 4.470 0.023 0.000 0.237 54 S C 1.463 176.042 174.600 -0.035 0.000 1.060 54 S CA 2.132 60.333 58.200 0.001 0.000 1.052 54 S CB -1.150 62.036 63.200 -0.024 0.000 0.871 54 S HN 0.373 nan 8.310 nan 0.000 0.465 55 D N -1.965 118.400 120.400 -0.059 0.000 2.480 55 D HA 0.149 4.803 4.640 0.023 0.000 0.276 55 D C 0.236 176.521 176.300 -0.024 0.000 1.294 55 D CA 0.634 54.603 54.000 -0.052 0.000 0.829 55 D CB -0.262 40.485 40.800 -0.089 0.000 1.242 55 D HN 0.341 nan 8.370 nan 0.000 0.513 56 S N -0.128 115.558 115.700 -0.024 0.000 3.450 56 S HA -0.185 4.299 4.470 0.023 0.000 0.288 56 S C 0.163 174.784 174.600 0.036 0.000 1.256 56 S CA 0.501 58.711 58.200 0.017 0.000 0.910 56 S CB -2.032 61.199 63.200 0.052 0.000 1.090 56 S HN 0.593 nan 8.310 nan 0.000 0.630 57 E N 1.968 122.169 120.200 0.003 0.000 2.414 57 E HA 0.279 4.642 4.350 0.023 0.000 0.263 57 E C 0.639 177.354 176.600 0.192 0.000 1.000 57 E CA 0.893 57.345 56.400 0.087 0.000 0.914 57 E CB 0.506 30.252 29.700 0.078 0.000 0.948 57 E HN 0.522 nan 8.360 nan 0.000 0.444 58 T N 1.840 116.509 114.554 0.191 0.000 2.906 58 T HA 0.584 4.948 4.350 0.023 0.000 0.295 58 T C -0.534 174.240 174.700 0.123 0.000 1.061 58 T CA -1.081 61.094 62.100 0.125 0.000 1.000 58 T CB 1.804 70.674 68.868 0.003 0.000 1.103 58 T HN 0.443 nan 8.240 nan 0.000 0.486 59 R N 1.650 122.167 120.500 0.028 0.000 2.510 59 R HA 0.509 4.863 4.340 0.023 0.000 0.294 59 R C -1.773 174.544 176.300 0.028 0.000 1.056 59 R CA -0.650 55.531 56.100 0.135 0.000 0.918 59 R CB 1.250 31.665 30.300 0.191 0.000 1.187 59 R HN 0.764 nan 8.270 nan 0.000 0.437 60 Y N 1.028 121.402 120.300 0.123 0.000 2.568 60 Y HA 0.354 4.917 4.550 0.023 0.000 0.327 60 Y C 0.607 176.536 175.900 0.047 0.000 1.163 60 Y CA -0.794 57.278 58.100 -0.046 0.000 1.219 60 Y CB 1.001 39.472 38.460 0.019 0.000 1.308 60 Y HN 0.473 nan 8.280 nan 0.000 0.503 61 N N 1.250 120.035 118.700 0.141 0.000 2.479 61 N HA 0.029 4.783 4.740 0.023 0.000 0.285 61 N C 0.511 176.173 175.510 0.252 0.000 1.075 61 N CA -0.188 53.058 53.050 0.326 0.000 0.967 61 N CB 1.423 40.145 38.487 0.393 0.000 1.137 61 N HN 0.860 nan 8.380 nan 0.000 0.472 62 Q N 2.878 122.785 119.800 0.178 0.000 2.170 62 Q HA -0.202 4.152 4.340 0.023 0.000 0.203 62 Q C 1.441 177.422 176.000 -0.031 0.000 0.976 62 Q CA 1.342 57.193 55.803 0.079 0.000 0.858 62 Q CB -0.108 28.668 28.738 0.063 0.000 0.907 62 Q HN 0.636 nan 8.270 nan 0.000 0.433 63 K N 0.546 120.866 120.400 -0.133 0.000 2.113 63 K HA -0.161 4.172 4.320 0.023 0.000 0.208 63 K C 0.751 177.004 176.600 -0.578 0.000 1.047 63 K CA 1.616 57.650 56.287 -0.422 0.000 0.928 63 K CB -0.075 32.014 32.500 -0.684 0.000 0.716 63 K HN 0.345 nan 8.250 nan 0.000 0.446 64 F N -0.099 119.802 119.950 -0.082 0.000 2.695 64 F HA 0.243 4.788 4.527 0.030 0.000 0.303 64 F C 1.746 177.520 175.800 -0.043 0.000 1.091 64 F CA -0.218 57.710 58.000 -0.119 0.000 1.300 64 F CB 0.329 39.069 39.000 -0.432 0.000 1.071 64 F HN -0.099 nan 8.300 nan 0.000 0.578 65 K N 0.587 120.982 120.400 -0.010 0.000 2.288 65 K HA -0.112 4.222 4.320 0.023 0.000 0.201 65 K C 1.358 177.864 176.600 -0.157 0.000 1.048 65 K CA 1.155 57.295 56.287 -0.244 0.000 0.956 65 K CB 0.046 32.434 32.500 -0.187 0.000 0.746 65 K HN 0.099 nan 8.250 nan 0.000 0.461 66 D N 0.145 120.523 120.400 -0.037 0.000 2.162 66 D HA -0.052 4.602 4.640 0.023 0.000 0.203 66 D C 1.688 177.989 176.300 0.002 0.000 0.967 66 D CA 1.054 55.040 54.000 -0.022 0.000 0.840 66 D CB 0.319 41.114 40.800 -0.008 0.000 0.972 66 D HN 0.218 nan 8.370 nan 0.000 0.482 67 R N -1.039 119.520 120.500 0.097 0.000 2.221 67 R HA 0.133 4.486 4.340 0.023 0.000 0.195 67 R C 0.167 176.445 176.300 -0.036 0.000 0.956 67 R CA -0.187 55.928 56.100 0.026 0.000 1.064 67 R CB 0.392 30.701 30.300 0.015 0.000 1.049 67 R HN -0.029 nan 8.270 nan 0.000 0.534 68 F N 1.675 121.615 119.950 -0.017 0.000 2.445 68 F HA 0.213 4.750 4.527 0.017 0.000 0.359 68 F C 0.379 176.155 175.800 -0.040 0.000 1.101 68 F CA 0.060 58.056 58.000 -0.006 0.000 1.177 68 F CB 1.225 40.280 39.000 0.091 0.000 1.110 68 F HN -0.240 nan 8.300 nan 0.000 0.522 69 T N 5.149 119.775 114.554 0.120 0.000 2.829 69 T HA 0.663 5.026 4.350 0.023 0.000 0.280 69 T C -0.131 174.729 174.700 0.267 0.000 0.999 69 T CA -0.562 61.650 62.100 0.187 0.000 0.983 69 T CB 1.319 70.231 68.868 0.073 0.000 0.968 69 T HN 0.268 nan 8.240 nan 0.000 0.446 70 I N 2.585 123.399 120.570 0.407 0.000 2.493 70 I HA 0.646 4.830 4.170 0.023 0.000 0.298 70 I C 0.400 176.659 176.117 0.237 0.000 0.998 70 I CA -0.583 60.876 61.300 0.264 0.000 1.137 70 I CB 1.991 40.099 38.000 0.180 0.000 1.310 70 I HN 0.818 nan 8.210 nan 0.000 0.445 71 S N 4.366 120.220 115.700 0.257 0.000 2.790 71 S HA 0.836 5.320 4.470 0.023 0.000 0.292 71 S C -1.143 173.641 174.600 0.307 0.000 1.197 71 S CA -0.680 57.664 58.200 0.240 0.000 0.851 71 S CB 2.296 65.617 63.200 0.202 0.000 1.217 71 S HN 0.483 nan 8.310 nan 0.000 0.526 72 V N -0.262 119.831 119.914 0.298 0.000 3.258 72 V HA 0.693 4.826 4.120 0.023 0.000 0.299 72 V C -2.242 174.034 176.094 0.303 0.000 1.376 72 V CA -0.532 61.957 62.300 0.315 0.000 1.063 72 V CB 2.375 34.353 31.823 0.257 0.000 1.103 72 V HN 1.176 nan 8.190 nan 0.000 0.451 73 D N 1.271 121.819 120.400 0.246 0.000 2.375 73 D HA 0.389 5.042 4.640 0.023 0.000 0.259 73 D C 0.716 177.052 176.300 0.060 0.000 1.235 73 D CA -0.326 53.780 54.000 0.177 0.000 0.924 73 D CB 1.161 42.108 40.800 0.244 0.000 1.143 73 D HN 0.469 nan 8.370 nan 0.000 0.529 74 K N 0.632 121.099 120.400 0.111 0.000 2.160 74 K HA -0.169 4.165 4.320 0.023 0.000 0.206 74 K C 1.817 178.399 176.600 -0.030 0.000 1.047 74 K CA 0.856 57.202 56.287 0.098 0.000 0.930 74 K CB -0.006 32.571 32.500 0.127 0.000 0.720 74 K HN 0.284 nan 8.250 nan 0.000 0.450 75 S N 1.227 116.917 115.700 -0.016 0.000 2.365 75 S HA -0.169 4.315 4.470 0.023 0.000 0.225 75 S C 1.559 176.103 174.600 -0.093 0.000 1.039 75 S CA 1.558 59.735 58.200 -0.039 0.000 1.033 75 S CB 0.030 63.224 63.200 -0.012 0.000 0.887 75 S HN 0.264 nan 8.310 nan 0.000 0.447 76 K N 0.274 120.604 120.400 -0.117 0.000 2.404 76 K HA 0.243 4.576 4.320 0.023 0.000 0.194 76 K C 0.212 176.615 176.600 -0.328 0.000 1.023 76 K CA 0.271 56.461 56.287 -0.163 0.000 1.094 76 K CB 0.082 32.528 32.500 -0.091 0.000 0.841 76 K HN 0.325 nan 8.250 nan 0.000 0.523 77 N N 1.016 119.403 118.700 -0.521 0.000 2.725 77 N HA -0.130 4.624 4.740 0.023 0.000 0.249 77 N C -1.405 173.486 175.510 -1.031 0.000 1.103 77 N CA 1.149 53.544 53.050 -1.090 0.000 0.707 77 N CB -1.202 36.829 38.487 -0.759 0.000 1.043 77 N HN 0.091 nan 8.380 nan 0.000 0.553 78 T N 0.330 114.477 114.554 -0.678 0.000 2.823 78 T HA 0.573 4.937 4.350 0.023 0.000 0.279 78 T C -0.175 174.224 174.700 -0.502 0.000 0.998 78 T CA -0.619 61.157 62.100 -0.540 0.000 0.994 78 T CB 1.991 70.556 68.868 -0.505 0.000 0.960 78 T HN 0.191 nan 8.240 nan 0.000 0.448 79 L N 4.059 125.073 121.223 -0.348 0.000 2.295 79 L HA 0.632 4.986 4.340 0.023 0.000 0.285 79 L C -1.585 175.204 176.870 -0.135 0.000 1.035 79 L CA -0.409 54.374 54.840 -0.096 0.000 0.806 79 L CB 0.330 42.404 42.059 0.025 0.000 1.214 79 L HN 0.618 nan 8.230 nan 0.000 0.426 80 Y N 4.633 125.158 120.300 0.375 0.000 2.598 80 Y HA 0.718 5.281 4.550 0.022 0.000 0.340 80 Y C -0.818 175.221 175.900 0.231 0.000 1.038 80 Y CA -0.996 57.284 58.100 0.300 0.000 1.100 80 Y CB 1.943 40.477 38.460 0.123 0.000 1.281 80 Y HN 0.534 nan 8.280 nan 0.000 0.488 81 L N 2.378 123.616 121.223 0.025 0.000 2.491 81 L HA 0.463 4.817 4.340 0.023 0.000 0.267 81 L C -1.325 175.383 176.870 -0.269 0.000 0.971 81 L CA -0.655 53.944 54.840 -0.403 0.000 0.857 81 L CB 1.684 42.862 42.059 -1.467 0.000 1.226 81 L HN 0.657 nan 8.230 nan 0.000 0.408 82 Q N 4.846 124.555 119.800 -0.152 0.000 2.296 82 Q HA 0.678 5.032 4.340 0.023 0.000 0.257 82 Q C -1.406 174.408 176.000 -0.310 0.000 0.942 82 Q CA 0.249 55.944 55.803 -0.179 0.000 0.939 82 Q CB 1.125 29.807 28.738 -0.093 0.000 1.198 82 Q HN 0.726 nan 8.270 nan 0.000 0.429 83 M N 3.840 123.175 119.600 -0.441 0.000 2.243 83 M HA 0.509 5.003 4.480 0.023 0.000 0.324 83 M C -0.848 175.157 176.300 -0.491 0.000 1.031 83 M CA -0.660 54.188 55.300 -0.754 0.000 0.949 83 M CB 1.719 33.816 32.600 -0.839 0.000 1.615 83 M HN 0.485 nan 8.290 nan 0.000 0.430 84 N N 0.662 119.096 118.700 -0.444 0.000 2.292 84 N HA 0.409 5.163 4.740 0.023 0.000 0.303 84 N C -0.558 174.846 175.510 -0.178 0.000 1.140 84 N CA -0.336 52.568 53.050 -0.244 0.000 0.788 84 N CB 2.011 40.398 38.487 -0.167 0.000 1.361 84 N HN 0.729 nan 8.380 nan 0.000 0.489 85 S N -0.089 115.543 115.700 -0.113 0.000 3.559 85 S HA -0.177 4.307 4.470 0.023 0.000 0.369 85 S C 0.385 174.959 174.600 -0.044 0.000 0.987 85 S CA 0.188 58.351 58.200 -0.063 0.000 1.187 85 S CB -1.684 61.491 63.200 -0.042 0.000 0.914 85 S HN 0.411 nan 8.310 nan 0.000 0.480 86 L N 1.138 122.324 121.223 -0.062 0.000 2.483 86 L HA 0.318 4.672 4.340 0.023 0.000 0.275 86 L C 1.123 178.011 176.870 0.031 0.000 1.220 86 L CA 0.285 55.116 54.840 -0.016 0.000 0.833 86 L CB 0.238 42.272 42.059 -0.042 0.000 1.102 86 L HN 0.555 nan 8.230 nan 0.000 0.490 87 R N 1.728 122.273 120.500 0.076 0.000 2.905 87 R HA 0.684 5.038 4.340 0.023 0.000 0.260 87 R C 0.551 176.910 176.300 0.097 0.000 1.086 87 R CA -0.262 55.883 56.100 0.075 0.000 0.978 87 R CB 1.134 31.476 30.300 0.070 0.000 1.215 87 R HN 0.490 nan 8.270 nan 0.000 0.480 88 A N 0.832 123.704 122.820 0.087 0.000 1.971 88 A HA -0.318 4.015 4.320 0.023 0.000 0.222 88 A C 1.884 179.538 177.584 0.116 0.000 1.182 88 A CA 2.248 54.344 52.037 0.099 0.000 0.649 88 A CB -1.021 18.028 19.000 0.082 0.000 0.818 88 A HN 0.898 nan 8.150 nan 0.000 0.458 89 E N -0.461 119.809 120.200 0.116 0.000 2.208 89 E HA -0.142 4.222 4.350 0.023 0.000 0.193 89 E C 0.630 177.336 176.600 0.177 0.000 0.988 89 E CA 0.960 57.437 56.400 0.129 0.000 0.828 89 E CB -0.388 29.378 29.700 0.110 0.000 0.763 89 E HN 0.495 nan 8.360 nan 0.000 0.478 90 D N 1.341 121.868 120.400 0.213 0.000 2.392 90 D HA -0.034 4.620 4.640 0.023 0.000 0.228 90 D C -0.092 176.399 176.300 0.319 0.000 1.003 90 D CA 0.683 54.873 54.000 0.318 0.000 0.917 90 D CB -0.135 40.869 40.800 0.340 0.000 0.890 90 D HN 0.115 nan 8.370 nan 0.000 0.532 91 T N 1.080 115.770 114.554 0.226 0.000 2.851 91 T HA 0.502 4.865 4.350 0.023 0.000 0.298 91 T C 0.313 175.144 174.700 0.219 0.000 0.977 91 T CA -0.135 62.090 62.100 0.208 0.000 1.126 91 T CB 1.391 70.354 68.868 0.158 0.000 0.916 91 T HN 0.182 nan 8.240 nan 0.000 0.529 92 A N 2.809 125.783 122.820 0.258 0.000 2.361 92 A HA 0.594 4.928 4.320 0.023 0.000 0.297 92 A C -1.535 176.158 177.584 0.181 0.000 1.036 92 A CA -0.807 51.326 52.037 0.160 0.000 0.589 92 A CB 0.550 19.571 19.000 0.035 0.000 1.418 92 A HN 0.580 nan 8.150 nan 0.000 0.539 93 V N 0.611 120.540 119.914 0.025 0.000 2.427 93 V HA 0.527 4.660 4.120 0.023 0.000 0.286 93 V C -1.342 174.664 176.094 -0.148 0.000 1.034 93 V CA -0.260 62.008 62.300 -0.054 0.000 0.893 93 V CB 0.925 32.598 31.823 -0.251 0.000 0.982 93 V HN 0.639 nan 8.190 nan 0.000 0.452 94 Y N 4.446 124.669 120.300 -0.127 0.000 2.369 94 Y HA 0.596 5.157 4.550 0.019 0.000 0.337 94 Y C -0.200 175.772 175.900 0.120 0.000 0.961 94 Y CA -0.876 57.262 58.100 0.064 0.000 1.186 94 Y CB 0.752 39.283 38.460 0.119 0.000 1.139 94 Y HN 0.540 nan 8.280 nan 0.000 0.494 95 Y N 1.566 122.064 120.300 0.330 0.000 2.453 95 Y HA 0.582 5.144 4.550 0.021 0.000 0.326 95 Y C 0.361 176.264 175.900 0.005 0.000 1.186 95 Y CA -1.443 56.799 58.100 0.236 0.000 1.200 95 Y CB 1.121 39.779 38.460 0.330 0.000 1.247 95 Y HN 0.613 nan 8.280 nan 0.000 0.482 96 c N 0.392 118.924 118.600 -0.114 0.000 2.408 96 c HA 1.002 5.585 4.570 0.023 0.000 0.321 96 c C -0.359 173.479 174.090 -0.421 0.000 1.245 96 c CA -0.924 55.015 56.329 -0.651 0.000 1.523 96 c CB 0.111 41.967 42.510 -1.089 0.000 2.178 96 c HN 1.022 nan 8.230 nan 0.000 0.488 97 A N 3.631 126.092 122.820 -0.598 0.000 2.398 97 A HA 0.804 5.138 4.320 0.023 0.000 0.301 97 A C -0.355 176.979 177.584 -0.417 0.000 1.041 97 A CA -0.602 51.071 52.037 -0.607 0.000 0.711 97 A CB 1.007 19.200 19.000 -1.345 0.000 1.240 97 A HN 1.081 nan 8.150 nan 0.000 0.420 98 R N 1.007 121.365 120.500 -0.237 0.000 2.641 98 R HA 0.494 4.848 4.340 0.023 0.000 0.269 98 R C 0.244 176.495 176.300 -0.081 0.000 1.074 98 R CA 0.777 56.777 56.100 -0.167 0.000 1.133 98 R CB 0.779 30.912 30.300 -0.279 0.000 1.029 98 R HN 0.976 nan 8.270 nan 0.000 0.488 99 G N 2.438 111.232 108.800 -0.011 0.000 2.659 99 G HA2 0.477 4.450 3.960 0.023 0.000 0.296 99 G HA3 0.477 4.450 3.960 0.023 0.000 0.296 99 G C -1.501 173.313 174.900 -0.142 0.000 1.369 99 G CA -0.798 44.288 45.100 -0.023 0.000 0.937 99 G HN 0.449 nan 8.290 nan 0.000 0.485 100 I N 1.186 121.462 120.570 -0.489 0.000 2.312 100 I HA 0.205 4.389 4.170 0.023 0.000 0.291 100 I C 0.330 176.157 176.117 -0.483 0.000 1.031 100 I CA -0.432 60.503 61.300 -0.608 0.000 1.293 100 I CB 1.311 38.771 38.000 -0.900 0.000 1.403 100 I HN 0.592 nan 8.210 nan 0.000 0.484 101 Y N 6.128 126.133 120.300 -0.492 0.000 2.466 101 Y HA 0.080 4.643 4.550 0.022 0.000 0.272 101 Y C 1.438 177.226 175.900 -0.186 0.000 1.169 101 Y CA 0.474 58.378 58.100 -0.326 0.000 1.285 101 Y CB -0.020 38.328 38.460 -0.187 0.000 1.078 101 Y HN 0.512 nan 8.280 nan 0.000 0.523 102 F N -0.695 119.125 119.950 -0.217 0.000 2.102 102 F HA -0.126 4.415 4.527 0.023 0.000 0.298 102 F C 0.401 175.776 175.800 -0.708 0.000 1.105 102 F CA 0.722 58.429 58.000 -0.488 0.000 1.239 102 F CB -1.314 37.266 39.000 -0.699 0.000 0.991 102 F HN -0.142 nan 8.300 nan 0.000 0.474 103 Y N -0.595 119.812 120.300 0.179 0.000 2.360 103 Y HA 0.520 5.083 4.550 0.022 0.000 0.337 103 Y C 1.253 177.135 175.900 -0.030 0.000 1.039 103 Y CA -0.641 57.509 58.100 0.083 0.000 1.109 103 Y CB 0.844 39.388 38.460 0.141 0.000 1.201 103 Y HN 0.246 nan 8.280 nan 0.000 0.458 104 G N 1.801 110.615 108.800 0.022 0.000 3.284 104 G HA2 -0.434 3.540 3.960 0.023 0.000 0.351 104 G HA3 -0.434 3.540 3.960 0.023 0.000 0.351 104 G C 0.990 175.768 174.900 -0.203 0.000 1.232 104 G CA 2.043 47.100 45.100 -0.070 0.000 1.001 104 G HN 0.928 nan 8.290 nan 0.000 0.639 105 T N -4.082 110.340 114.554 -0.219 0.000 3.447 105 T HA 0.545 4.909 4.350 0.023 0.000 0.218 105 T C 0.509 174.993 174.700 -0.360 0.000 0.972 105 T CA 1.467 63.366 62.100 -0.335 0.000 1.264 105 T CB 0.887 69.585 68.868 -0.283 0.000 1.284 105 T HN 1.589 nan 8.240 nan 0.000 0.361 106 T N 1.730 116.096 114.554 -0.314 0.000 3.291 106 T HA 0.549 4.913 4.350 0.023 0.000 0.344 106 T C -2.024 172.347 174.700 -0.547 0.000 1.293 106 T CA -0.926 60.946 62.100 -0.380 0.000 1.108 106 T CB 1.382 70.038 68.868 -0.353 0.000 1.231 106 T HN 0.689 nan 8.240 nan 0.000 0.474 107 Y N 0.482 120.450 120.300 -0.555 0.000 2.477 107 Y HA 0.858 5.421 4.550 0.022 0.000 0.347 107 Y C -1.541 173.990 175.900 -0.615 0.000 0.981 107 Y CA -2.343 55.331 58.100 -0.710 0.000 1.033 107 Y CB 0.910 39.180 38.460 -0.316 0.000 1.245 107 Y HN 0.570 nan 8.280 nan 0.000 0.455 108 F N 2.766 122.740 119.950 0.040 0.000 2.408 108 F HA 0.313 4.853 4.527 0.022 0.000 0.344 108 F C 0.712 176.567 175.800 0.092 0.000 1.112 108 F CA -0.643 57.279 58.000 -0.130 0.000 1.096 108 F CB 1.271 39.987 39.000 -0.474 0.000 1.129 108 F HN 0.724 nan 8.300 nan 0.000 0.486 109 D N 0.643 121.115 120.400 0.120 0.000 2.454 109 D HA -0.010 4.644 4.640 0.023 0.000 0.219 109 D C -0.447 175.768 176.300 -0.142 0.000 1.081 109 D CA 0.411 54.434 54.000 0.038 0.000 0.867 109 D CB 0.122 40.877 40.800 -0.075 0.000 1.054 109 D HN 0.384 nan 8.370 nan 0.000 0.500 110 Y N 0.292 120.646 120.300 0.090 0.000 2.363 110 Y HA 0.369 4.933 4.550 0.022 0.000 0.325 110 Y C -0.711 175.242 175.900 0.089 0.000 0.984 110 Y CA -1.328 56.826 58.100 0.090 0.000 1.248 110 Y CB 0.680 39.090 38.460 -0.083 0.000 1.116 110 Y HN -0.185 nan 8.280 nan 0.000 0.470 111 W N 1.363 122.718 121.300 0.091 0.000 2.367 111 W HA 0.726 5.398 4.660 0.020 0.000 0.369 111 W C 0.618 177.175 176.519 0.063 0.000 1.276 111 W CA -0.779 56.581 57.345 0.025 0.000 1.415 111 W CB 0.733 30.158 29.460 -0.059 0.000 1.306 111 W HN 0.591 nan 8.180 nan 0.000 0.669 112 G N 0.113 109.138 108.800 0.375 0.000 2.491 112 G HA2 0.297 4.271 3.960 0.023 0.000 0.327 112 G HA3 0.297 4.271 3.960 0.023 0.000 0.327 112 G C 0.430 175.559 174.900 0.381 0.000 1.189 112 G CA -0.493 44.774 45.100 0.277 0.000 0.956 112 G HN 0.452 nan 8.290 nan 0.000 0.491 113 Q N -0.109 119.848 119.800 0.261 0.000 2.291 113 Q HA 0.195 4.548 4.340 0.023 0.000 0.205 113 Q C 0.872 177.046 176.000 0.290 0.000 0.970 113 Q CA 1.232 57.184 55.803 0.250 0.000 0.876 113 Q CB -0.444 28.376 28.738 0.136 0.000 0.935 113 Q HN 1.910 nan 8.270 nan 0.000 0.455 114 G N -0.264 108.650 108.800 0.190 0.000 2.629 114 G HA2 -0.069 3.905 3.960 0.023 0.000 0.686 114 G HA3 -0.069 3.905 3.960 0.023 0.000 0.686 114 G C -1.237 173.594 174.900 -0.116 0.000 1.232 114 G CA -0.238 44.718 45.100 -0.241 0.000 0.803 114 G HN 0.360 nan 8.290 nan 0.000 0.638 115 T N 0.605 115.085 114.554 -0.125 0.000 2.937 115 T HA 0.570 4.934 4.350 0.023 0.000 0.297 115 T C -0.189 174.518 174.700 0.011 0.000 0.991 115 T CA -0.449 61.646 62.100 -0.008 0.000 0.990 115 T CB 0.924 69.834 68.868 0.069 0.000 0.991 115 T HN 0.985 nan 8.240 nan 0.000 0.440 116 L N 6.188 127.407 121.223 -0.006 0.000 2.325 116 L HA 0.567 4.921 4.340 0.023 0.000 0.284 116 L C -0.568 176.312 176.870 0.017 0.000 1.089 116 L CA -0.430 54.419 54.840 0.014 0.000 0.836 116 L CB 0.609 42.659 42.059 -0.015 0.000 1.184 116 L HN 0.443 nan 8.230 nan 0.000 0.444 117 V N 3.785 123.740 119.914 0.068 0.000 2.350 117 V HA 0.345 4.479 4.120 0.023 0.000 0.276 117 V C 0.088 176.213 176.094 0.052 0.000 1.028 117 V CA -0.444 61.866 62.300 0.015 0.000 0.860 117 V CB 1.588 33.376 31.823 -0.059 0.000 0.990 117 V HN 0.742 nan 8.190 nan 0.000 0.453 118 T N 4.313 118.874 114.554 0.012 0.000 2.770 118 T HA 0.498 4.861 4.350 0.023 0.000 0.283 118 T C -0.283 174.454 174.700 0.062 0.000 0.988 118 T CA -0.474 61.649 62.100 0.038 0.000 0.957 118 T CB 1.549 70.392 68.868 -0.041 0.000 0.930 118 T HN 0.273 nan 8.240 nan 0.000 0.443 119 V N 3.323 123.298 119.914 0.101 0.000 2.277 119 V HA 0.663 4.797 4.120 0.023 0.000 0.269 119 V C 0.127 176.300 176.094 0.132 0.000 1.036 119 V CA -0.269 62.088 62.300 0.096 0.000 0.821 119 V CB 0.595 32.469 31.823 0.086 0.000 1.052 119 V HN 0.972 nan 8.190 nan 0.000 0.462 120 S N 2.669 118.463 115.700 0.157 0.000 2.570 120 S HA 0.418 4.902 4.470 0.023 0.000 0.270 120 S C 0.622 175.306 174.600 0.140 0.000 1.149 120 S CA 0.070 58.374 58.200 0.174 0.000 0.837 120 S CB 2.231 65.613 63.200 0.304 0.000 1.124 120 S HN 0.757 nan 8.310 nan 0.000 0.465 121 S N 1.453 117.203 115.700 0.084 0.000 2.660 121 S HA 0.538 5.022 4.470 0.023 0.000 0.227 121 S C 0.678 175.302 174.600 0.040 0.000 0.948 121 S CA -0.017 58.215 58.200 0.054 0.000 0.948 121 S CB -0.240 62.975 63.200 0.025 0.000 0.779 121 S HN 0.944 nan 8.310 nan 0.000 0.487 122 A N 1.396 124.250 122.820 0.056 0.000 2.259 122 A HA 0.751 5.084 4.320 0.023 0.000 0.278 122 A C 0.358 178.005 177.584 0.105 0.000 1.107 122 A CA -0.544 51.476 52.037 -0.028 0.000 0.828 122 A CB 0.430 19.223 19.000 -0.345 0.000 1.111 122 A HN 0.361 nan 8.150 nan 0.000 0.498 123 S N -0.234 115.520 115.700 0.089 0.000 2.549 123 S HA 0.553 5.037 4.470 0.023 0.000 0.297 123 S C 0.211 174.963 174.600 0.252 0.000 1.115 123 S CA -0.205 58.081 58.200 0.143 0.000 1.059 123 S CB 1.328 64.575 63.200 0.078 0.000 1.046 123 S HN 0.993 nan 8.310 nan 0.000 0.506 124 T N 1.122 115.805 114.554 0.216 0.000 2.940 124 T HA 0.345 4.708 4.350 0.023 0.000 0.309 124 T C -0.367 174.469 174.700 0.228 0.000 1.056 124 T CA -0.349 61.890 62.100 0.231 0.000 1.137 124 T CB 0.256 69.182 68.868 0.098 0.000 0.976 124 T HN 0.347 nan 8.240 nan 0.000 0.547 125 K N 1.306 121.897 120.400 0.319 0.000 2.468 125 K HA 0.492 4.825 4.320 0.023 0.000 0.252 125 K C 0.006 176.820 176.600 0.356 0.000 0.932 125 K CA -0.585 55.870 56.287 0.280 0.000 0.794 125 K CB 2.230 34.889 32.500 0.266 0.000 1.241 125 K HN 0.967 nan 8.250 nan 0.000 0.428 126 G N 4.120 113.070 108.800 0.250 0.000 2.390 126 G HA2 0.331 4.305 3.960 0.023 0.000 0.270 126 G HA3 0.331 4.305 3.960 0.023 0.000 0.270 126 G C -2.325 172.700 174.900 0.208 0.000 1.211 126 G CA -0.793 44.459 45.100 0.252 0.000 0.842 126 G HN 0.320 nan 8.290 nan 0.000 0.519 127 P HA 0.274 nan 4.420 nan 0.000 0.276 127 P C -0.505 176.818 177.300 0.039 0.000 1.252 127 P CA -0.383 62.780 63.100 0.105 0.000 0.802 127 P CB 1.797 33.437 31.700 -0.101 0.000 1.035 128 S N 0.151 115.874 115.700 0.037 0.000 2.502 128 S HA 0.426 4.910 4.470 0.023 0.000 0.304 128 S C -0.693 173.763 174.600 -0.240 0.000 1.097 128 S CA -0.643 57.474 58.200 -0.138 0.000 1.045 128 S CB 0.612 63.743 63.200 -0.115 0.000 1.019 128 S HN 0.174 nan 8.310 nan 0.000 0.481 129 V N 5.533 125.224 119.914 -0.372 0.000 2.347 129 V HA 0.496 4.630 4.120 0.023 0.000 0.280 129 V C -1.013 174.818 176.094 -0.438 0.000 1.021 129 V CA -0.441 61.696 62.300 -0.272 0.000 0.847 129 V CB 0.338 32.063 31.823 -0.164 0.000 0.990 129 V HN 0.774 nan 8.190 nan 0.000 0.444 130 F N 6.752 126.731 119.950 0.049 0.000 2.427 130 F HA 0.511 5.051 4.527 0.022 0.000 0.346 130 F C -1.833 174.011 175.800 0.073 0.000 1.120 130 F CA -2.652 55.382 58.000 0.055 0.000 1.033 130 F CB 1.861 40.894 39.000 0.054 0.000 1.126 130 F HN 0.318 nan 8.300 nan 0.000 0.462 131 P HA 0.073 nan 4.420 nan 0.000 0.268 131 P C -0.688 176.727 177.300 0.193 0.000 1.204 131 P CA 0.012 63.228 63.100 0.192 0.000 0.768 131 P CB 1.297 33.091 31.700 0.156 0.000 0.842 132 L N 2.499 123.838 121.223 0.193 0.000 2.417 132 L HA 0.361 4.715 4.340 0.023 0.000 0.258 132 L C 1.018 177.964 176.870 0.127 0.000 1.088 132 L CA -0.818 54.114 54.840 0.153 0.000 0.975 132 L CB 0.467 42.624 42.059 0.164 0.000 1.341 132 L HN 0.413 nan 8.230 nan 0.000 0.431 133 A N 4.437 127.323 122.820 0.110 0.000 2.507 133 A HA 0.390 4.724 4.320 0.023 0.000 0.235 133 A C -1.952 175.670 177.584 0.064 0.000 1.070 133 A CA -0.631 51.461 52.037 0.091 0.000 0.768 133 A CB -0.380 18.669 19.000 0.082 0.000 1.011 133 A HN 0.406 nan 8.150 nan 0.000 0.502 134 P HA 0.126 nan 4.420 nan 0.000 0.274 134 P C 0.179 177.496 177.300 0.029 0.000 1.231 134 P CA -0.226 62.893 63.100 0.031 0.000 0.790 134 P CB 0.721 32.440 31.700 0.030 0.000 0.951 135 S N 0.967 116.677 115.700 0.018 0.000 2.553 135 S HA 0.011 4.494 4.470 0.023 0.000 0.293 135 S C 0.701 175.313 174.600 0.019 0.000 1.296 135 S CA -0.010 58.200 58.200 0.016 0.000 1.046 135 S CB -0.258 62.947 63.200 0.009 0.000 0.810 135 S HN 0.624 nan 8.310 nan 0.000 0.505 143 T N 0.581 115.130 114.554 -0.008 0.000 2.881 143 T HA 0.795 5.159 4.350 0.023 0.000 0.290 143 T C -0.171 174.516 174.700 -0.022 0.000 1.000 143 T CA 0.042 62.132 62.100 -0.017 0.000 0.978 143 T CB 2.133 70.991 68.868 -0.017 0.000 0.997 143 T HN 0.936 nan 8.240 nan 0.000 0.443 144 A N 1.982 124.781 122.820 -0.034 0.000 2.423 144 A HA 1.013 5.347 4.320 0.023 0.000 0.304 144 A C -0.745 176.796 177.584 -0.073 0.000 1.104 144 A CA -0.905 51.109 52.037 -0.038 0.000 0.757 144 A CB 1.467 20.453 19.000 -0.024 0.000 1.313 144 A HN 1.128 nan 8.150 nan 0.000 0.423 145 A N 0.331 123.112 122.820 -0.065 0.000 2.413 145 A HA 0.840 5.174 4.320 0.023 0.000 0.307 145 A C -1.066 176.468 177.584 -0.083 0.000 1.087 145 A CA -0.491 51.488 52.037 -0.098 0.000 0.750 145 A CB 1.079 20.047 19.000 -0.053 0.000 1.296 145 A HN 2.048 nan 8.150 nan 0.000 0.423 146 L N -0.952 120.188 121.223 -0.139 0.000 2.445 146 L HA 1.005 5.359 4.340 0.023 0.000 0.262 146 L C -0.085 176.767 176.870 -0.031 0.000 0.974 146 L CA -0.193 54.608 54.840 -0.064 0.000 0.822 146 L CB 1.597 43.612 42.059 -0.074 0.000 1.339 146 L HN 1.029 nan 8.230 nan 0.000 0.409 147 G N -0.103 108.789 108.800 0.152 0.000 2.949 147 G HA2 0.677 4.651 3.960 0.023 0.000 0.285 147 G HA3 0.677 4.651 3.960 0.023 0.000 0.285 147 G C -1.706 173.456 174.900 0.436 0.000 1.395 147 G CA -0.790 44.518 45.100 0.347 0.000 0.901 147 G HN 0.774 nan 8.290 nan 0.000 0.519 148 c N -0.198 118.662 118.600 0.434 0.000 2.396 148 c HA 0.613 5.197 4.570 0.023 0.000 0.321 148 c C -0.416 173.793 174.090 0.200 0.000 1.233 148 c CA -0.507 55.962 56.329 0.234 0.000 1.440 148 c CB 0.363 42.877 42.510 0.007 0.000 2.110 148 c HN 0.666 nan 8.230 nan 0.000 0.473 149 L N 5.414 126.760 121.223 0.205 0.000 2.262 149 L HA 0.575 4.928 4.340 0.023 0.000 0.288 149 L C -0.423 176.580 176.870 0.222 0.000 1.035 149 L CA 0.209 55.183 54.840 0.223 0.000 0.820 149 L CB 0.980 43.189 42.059 0.249 0.000 1.204 149 L HN 0.517 nan 8.230 nan 0.000 0.424 150 V N 6.058 126.083 119.914 0.185 0.000 2.322 150 V HA 0.293 4.427 4.120 0.023 0.000 0.258 150 V C 0.591 176.864 176.094 0.299 0.000 1.074 150 V CA -0.467 61.936 62.300 0.171 0.000 0.909 150 V CB 0.071 31.938 31.823 0.074 0.000 1.090 150 V HN 0.671 nan 8.190 nan 0.000 0.486 151 K N 2.480 123.068 120.400 0.312 0.000 2.087 151 K HA 0.249 4.583 4.320 0.023 0.000 0.255 151 K C -0.234 176.529 176.600 0.271 0.000 0.988 151 K CA -0.659 55.804 56.287 0.294 0.000 0.915 151 K CB 0.683 33.376 32.500 0.322 0.000 1.043 151 K HN 0.704 nan 8.250 nan 0.000 0.457 152 D N 1.954 122.442 120.400 0.147 0.000 4.004 152 D HA -0.255 4.399 4.640 0.023 0.000 0.208 152 D C -0.948 175.467 176.300 0.192 0.000 1.026 152 D CA 1.429 55.484 54.000 0.091 0.000 1.116 152 D CB -0.817 40.045 40.800 0.102 0.000 0.813 152 D HN 0.467 nan 8.370 nan 0.000 0.430 153 Y N -0.020 120.359 120.300 0.133 0.000 2.521 153 Y HA 0.693 5.257 4.550 0.023 0.000 0.328 153 Y C -2.102 173.995 175.900 0.329 0.000 1.151 153 Y CA -1.686 56.486 58.100 0.121 0.000 1.054 153 Y CB 0.980 39.315 38.460 -0.208 0.000 1.338 153 Y HN 0.145 nan 8.280 nan 0.000 0.453 154 F N 5.483 125.702 119.950 0.449 0.000 2.641 154 F HA 0.826 5.364 4.527 0.019 0.000 0.308 154 F C -2.777 173.298 175.800 0.459 0.000 1.105 154 F CA -2.033 56.217 58.000 0.415 0.000 0.964 154 F CB 2.766 41.889 39.000 0.204 0.000 1.294 154 F HN 0.448 nan 8.300 nan 0.000 0.442 155 P HA 0.264 nan 4.420 nan 0.000 0.346 155 P C -0.982 176.308 177.300 -0.018 0.000 1.325 155 P CA 0.006 62.517 63.100 -0.981 0.000 0.803 155 P CB 1.264 32.258 31.700 -1.177 0.000 1.856 156 E N -0.400 119.711 120.200 -0.149 0.000 2.254 156 E HA 0.431 4.794 4.350 0.023 0.000 0.261 156 E C -1.954 174.644 176.600 -0.003 0.000 1.051 156 E CA -1.672 54.717 56.400 -0.018 0.000 0.902 156 E CB 1.028 30.574 29.700 -0.257 0.000 1.168 156 E HN 0.410 nan 8.360 nan 0.000 0.423 157 P HA 0.318 nan 4.420 nan 0.000 0.310 157 P C -1.309 175.977 177.300 -0.024 0.000 1.292 157 P CA -0.586 62.513 63.100 -0.003 0.000 0.861 157 P CB 1.488 33.168 31.700 -0.034 0.000 1.337 158 V N -2.863 116.961 119.914 -0.151 0.000 2.540 158 V HA 0.737 4.871 4.120 0.023 0.000 0.302 158 V C -0.102 175.912 176.094 -0.133 0.000 1.035 158 V CA -0.623 61.530 62.300 -0.244 0.000 0.873 158 V CB 0.809 32.303 31.823 -0.547 0.000 0.992 158 V HN 0.727 nan 8.190 nan 0.000 0.428 159 T N 1.134 115.622 114.554 -0.109 0.000 2.859 159 T HA 0.843 5.207 4.350 0.023 0.000 0.281 159 T C -0.547 174.085 174.700 -0.114 0.000 1.005 159 T CA -0.755 61.295 62.100 -0.083 0.000 1.025 159 T CB 1.689 70.522 68.868 -0.060 0.000 0.977 159 T HN 0.871 nan 8.240 nan 0.000 0.458 160 V N 2.538 122.385 119.914 -0.112 0.000 2.623 160 V HA 0.762 4.895 4.120 0.023 0.000 0.304 160 V C -0.158 175.831 176.094 -0.175 0.000 1.054 160 V CA -0.732 61.457 62.300 -0.185 0.000 0.882 160 V CB 1.796 33.496 31.823 -0.205 0.000 1.002 160 V HN 1.306 nan 8.190 nan 0.000 0.424 161 S N 3.156 118.716 115.700 -0.235 0.000 2.667 161 S HA 0.844 5.328 4.470 0.023 0.000 0.292 161 S C -1.865 172.593 174.600 -0.236 0.000 1.126 161 S CA -0.740 57.388 58.200 -0.119 0.000 0.881 161 S CB 2.032 65.212 63.200 -0.034 0.000 1.132 161 S HN 0.515 nan 8.310 nan 0.000 0.492 162 W N 0.743 122.050 121.300 0.011 0.000 2.587 162 W HA 0.534 5.207 4.660 0.023 0.000 0.324 162 W C -0.332 176.216 176.519 0.048 0.000 1.040 162 W CA -0.197 57.170 57.345 0.037 0.000 1.222 162 W CB 0.796 30.282 29.460 0.042 0.000 1.381 162 W HN 0.903 nan 8.180 nan 0.000 0.483 163 N N 1.783 120.654 118.700 0.285 0.000 2.714 163 N HA -0.246 4.507 4.740 0.023 0.000 0.253 163 N C 0.190 175.766 175.510 0.110 0.000 1.024 163 N CA 1.472 54.632 53.050 0.182 0.000 0.726 163 N CB -1.666 36.943 38.487 0.205 0.000 0.908 163 N HN 0.517 nan 8.380 nan 0.000 0.542 164 S N -2.888 112.854 115.700 0.069 0.000 3.445 164 S HA -0.159 4.325 4.470 0.023 0.000 0.319 164 S C 1.459 176.086 174.600 0.045 0.000 1.209 164 S CA 1.734 59.957 58.200 0.038 0.000 0.934 164 S CB -1.573 61.645 63.200 0.029 0.000 0.999 164 S HN 1.830 nan 8.310 nan 0.000 0.582 165 G N -0.367 108.477 108.800 0.073 0.000 2.176 165 G HA2 -0.103 3.870 3.960 0.023 0.000 0.253 165 G HA3 -0.103 3.870 3.960 0.023 0.000 0.253 165 G C 0.737 175.679 174.900 0.070 0.000 0.979 165 G CA 0.827 45.968 45.100 0.069 0.000 0.641 165 G HN 1.721 nan 8.290 nan 0.000 0.530 166 A N -0.947 121.921 122.820 0.080 0.000 2.167 166 A HA 0.580 4.914 4.320 0.023 0.000 0.214 166 A C 1.098 178.728 177.584 0.076 0.000 1.151 166 A CA 1.603 53.680 52.037 0.067 0.000 0.735 166 A CB 0.112 19.149 19.000 0.061 0.000 0.802 166 A HN 1.385 nan 8.150 nan 0.000 0.467 167 L N 0.686 121.974 121.223 0.108 0.000 2.353 167 L HA 0.466 4.820 4.340 0.023 0.000 0.270 167 L C 0.751 177.662 176.870 0.068 0.000 1.003 167 L CA 0.657 55.551 54.840 0.090 0.000 0.862 167 L CB 1.099 43.235 42.059 0.129 0.000 1.221 167 L HN 0.215 nan 8.230 nan 0.000 0.430 168 T N -1.235 113.332 114.554 0.021 0.000 2.978 168 T HA 0.231 4.595 4.350 0.023 0.000 0.248 168 T C 0.827 175.490 174.700 -0.063 0.000 1.018 168 T CA 0.142 62.240 62.100 -0.004 0.000 1.026 168 T CB -0.091 68.776 68.868 -0.001 0.000 1.032 168 T HN 0.443 nan 8.240 nan 0.000 0.485 169 S N 1.125 116.786 115.700 -0.066 0.000 2.562 169 S HA 0.474 4.958 4.470 0.023 0.000 0.281 169 S C 1.474 175.988 174.600 -0.143 0.000 1.333 169 S CA 0.322 58.466 58.200 -0.093 0.000 1.052 169 S CB 0.313 63.477 63.200 -0.060 0.000 0.884 169 S HN 1.004 nan 8.310 nan 0.000 0.506 170 G N 1.418 110.113 108.800 -0.175 0.000 2.203 170 G HA2 -0.228 3.746 3.960 0.023 0.000 0.263 170 G HA3 -0.228 3.746 3.960 0.023 0.000 0.263 170 G C -0.011 174.727 174.900 -0.270 0.000 1.012 170 G CA 0.178 45.168 45.100 -0.183 0.000 0.749 170 G HN 0.687 nan 8.290 nan 0.000 0.512 171 V N 2.239 121.938 119.914 -0.358 0.000 2.370 171 V HA 0.480 4.613 4.120 0.023 0.000 0.279 171 V C 0.070 175.925 176.094 -0.398 0.000 1.029 171 V CA -0.771 61.362 62.300 -0.278 0.000 0.870 171 V CB 1.317 33.079 31.823 -0.102 0.000 0.984 171 V HN 0.375 nan 8.190 nan 0.000 0.451 172 H N 2.634 121.626 119.070 -0.131 0.000 2.727 172 H HA 0.377 4.946 4.556 0.022 0.000 0.330 172 H C -0.599 174.519 175.328 -0.351 0.000 0.986 172 H CA -0.434 55.428 56.048 -0.309 0.000 1.251 172 H CB 1.995 31.491 29.762 -0.444 0.000 1.493 172 H HN 0.490 nan 8.280 nan 0.000 0.515 173 T N 5.274 119.715 114.554 -0.189 0.000 2.821 173 T HA 0.245 4.609 4.350 0.023 0.000 0.307 173 T C 0.302 174.920 174.700 -0.136 0.000 1.034 173 T CA -0.554 61.505 62.100 -0.069 0.000 0.953 173 T CB -0.220 68.659 68.868 0.019 0.000 0.968 173 T HN 0.210 nan 8.240 nan 0.000 0.462 174 F N 3.478 123.504 119.950 0.127 0.000 2.459 174 F HA 0.323 4.863 4.527 0.022 0.000 0.346 174 F C -1.588 174.266 175.800 0.089 0.000 1.128 174 F CA -2.267 55.794 58.000 0.101 0.000 1.268 174 F CB -0.187 38.868 39.000 0.091 0.000 1.161 174 F HN 0.314 nan 8.300 nan 0.000 0.583 175 P HA 0.031 nan 4.420 nan 0.000 0.265 175 P C -0.933 176.474 177.300 0.180 0.000 1.187 175 P CA -0.073 63.133 63.100 0.176 0.000 0.766 175 P CB 0.415 32.209 31.700 0.156 0.000 0.820 176 A N 3.268 126.170 122.820 0.136 0.000 2.492 176 A HA 0.221 4.555 4.320 0.023 0.000 0.254 176 A C 0.004 177.715 177.584 0.212 0.000 1.091 176 A CA -0.019 52.114 52.037 0.160 0.000 0.768 176 A CB -0.131 18.894 19.000 0.043 0.000 1.028 176 A HN 0.437 nan 8.150 nan 0.000 0.498 177 V N 4.778 124.829 119.914 0.229 0.000 2.394 177 V HA 0.363 4.497 4.120 0.023 0.000 0.282 177 V C -0.322 175.895 176.094 0.206 0.000 1.031 177 V CA -0.699 61.718 62.300 0.196 0.000 0.881 177 V CB 1.316 33.201 31.823 0.103 0.000 0.982 177 V HN 0.829 nan 8.190 nan 0.000 0.451 178 L N 7.925 129.239 121.223 0.151 0.000 2.315 178 L HA 0.382 4.736 4.340 0.023 0.000 0.283 178 L C 0.358 177.158 176.870 -0.116 0.000 1.089 178 L CA 0.521 55.282 54.840 -0.131 0.000 0.833 178 L CB 0.968 42.943 42.059 -0.140 0.000 1.170 178 L HN 0.771 nan 8.230 nan 0.000 0.442 179 Q N 2.199 121.903 119.800 -0.160 0.000 2.226 179 Q HA 0.334 4.688 4.340 0.023 0.000 0.256 179 Q C 1.004 176.929 176.000 -0.126 0.000 0.962 179 Q CA -0.037 55.702 55.803 -0.108 0.000 0.887 179 Q CB 0.983 29.672 28.738 -0.083 0.000 1.282 179 Q HN 0.725 nan 8.270 nan 0.000 0.449 180 S N 0.942 116.588 115.700 -0.089 0.000 2.423 180 S HA -0.300 4.184 4.470 0.023 0.000 0.238 180 S C 1.924 176.464 174.600 -0.100 0.000 1.028 180 S CA 1.837 59.986 58.200 -0.085 0.000 1.000 180 S CB -0.774 62.390 63.200 -0.060 0.000 0.797 180 S HN 0.800 nan 8.310 nan 0.000 0.487 181 S N 1.445 117.084 115.700 -0.102 0.000 2.400 181 S HA 0.198 4.682 4.470 0.023 0.000 0.232 181 S C 1.833 176.343 174.600 -0.151 0.000 1.025 181 S CA 1.371 59.509 58.200 -0.104 0.000 0.993 181 S CB -1.105 62.044 63.200 -0.085 0.000 0.808 181 S HN 1.749 nan 8.310 nan 0.000 0.478 182 G N -0.031 108.648 108.800 -0.203 0.000 2.192 182 G HA2 -0.120 3.854 3.960 0.023 0.000 0.193 182 G HA3 -0.120 3.854 3.960 0.023 0.000 0.193 182 G C -0.129 174.535 174.900 -0.394 0.000 0.999 182 G CA -0.005 44.916 45.100 -0.299 0.000 0.659 182 G HN 0.546 nan 8.290 nan 0.000 0.503 183 L N -0.483 120.568 121.223 -0.286 0.000 2.365 183 L HA 0.807 5.161 4.340 0.023 0.000 0.267 183 L C 0.478 177.143 176.870 -0.341 0.000 1.033 183 L CA -1.625 53.083 54.840 -0.220 0.000 0.802 183 L CB 0.701 42.700 42.059 -0.099 0.000 1.267 183 L HN 0.062 nan 8.230 nan 0.000 0.457 184 Y N -0.788 119.315 120.300 -0.329 0.000 2.568 184 Y HA 0.625 5.187 4.550 0.020 0.000 0.327 184 Y C 0.323 175.866 175.900 -0.595 0.000 1.163 184 Y CA -0.272 57.541 58.100 -0.479 0.000 1.219 184 Y CB 2.075 40.150 38.460 -0.641 0.000 1.308 184 Y HN 0.500 nan 8.280 nan 0.000 0.503 185 S N 1.378 117.042 115.700 -0.061 0.000 2.543 185 S HA 0.761 5.245 4.470 0.023 0.000 0.274 185 S C -2.099 172.613 174.600 0.187 0.000 1.149 185 S CA -0.625 57.627 58.200 0.086 0.000 0.866 185 S CB 0.634 63.874 63.200 0.067 0.000 1.111 185 S HN 0.645 nan 8.310 nan 0.000 0.457 186 L N 0.808 122.180 121.223 0.248 0.000 2.765 186 L HA 0.987 5.341 4.340 0.023 0.000 0.263 186 L C -0.482 176.528 176.870 0.233 0.000 1.068 186 L CA -0.686 54.294 54.840 0.234 0.000 0.903 186 L CB 1.056 43.270 42.059 0.257 0.000 1.512 186 L HN 0.669 nan 8.230 nan 0.000 0.404 187 S N -1.105 114.759 115.700 0.273 0.000 2.745 187 S HA 0.914 5.398 4.470 0.023 0.000 0.306 187 S C -0.506 174.304 174.600 0.351 0.000 1.137 187 S CA -0.309 58.065 58.200 0.289 0.000 0.900 187 S CB 1.475 64.837 63.200 0.270 0.000 1.176 187 S HN 1.189 nan 8.310 nan 0.000 0.520 188 S N 0.495 116.405 115.700 0.348 0.000 2.609 188 S HA 0.532 5.015 4.470 0.023 0.000 0.250 188 S C -0.829 174.088 174.600 0.529 0.000 1.112 188 S CA -0.529 57.891 58.200 0.367 0.000 1.102 188 S CB -0.003 63.342 63.200 0.243 0.000 1.124 188 S HN 1.395 nan 8.310 nan 0.000 0.460 189 V N 2.398 122.551 119.914 0.399 0.000 2.994 189 V HA 1.020 5.154 4.120 0.023 0.000 0.318 189 V C -0.240 175.864 176.094 0.016 0.000 1.085 189 V CA -0.712 61.736 62.300 0.247 0.000 0.998 189 V CB 1.645 33.612 31.823 0.240 0.000 1.063 189 V HN 0.655 nan 8.190 nan 0.000 0.447 190 V N 1.889 121.647 119.914 -0.259 0.000 2.932 190 V HA 0.758 4.892 4.120 0.023 0.000 0.307 190 V C -0.180 175.722 176.094 -0.319 0.000 1.147 190 V CA 0.430 62.489 62.300 -0.401 0.000 0.951 190 V CB 2.671 33.938 31.823 -0.927 0.000 1.031 190 V HN 1.426 nan 8.190 nan 0.000 0.426 191 T N 3.784 118.216 114.554 -0.204 0.000 2.749 191 T HA 0.758 5.122 4.350 0.023 0.000 0.287 191 T C -0.369 174.209 174.700 -0.203 0.000 0.970 191 T CA -0.231 61.775 62.100 -0.157 0.000 0.980 191 T CB 1.004 69.841 68.868 -0.051 0.000 0.924 191 T HN 1.390 nan 8.240 nan 0.000 0.456 192 V N 0.284 120.061 119.914 -0.229 0.000 3.113 192 V HA 0.832 4.966 4.120 0.023 0.000 0.316 192 V C -2.991 173.050 176.094 -0.088 0.000 1.125 192 V CA -3.397 58.784 62.300 -0.198 0.000 1.026 192 V CB 1.167 32.780 31.823 -0.350 0.000 1.080 192 V HN 0.582 nan 8.190 nan 0.000 0.444 193 P HA 0.160 nan 4.420 nan 0.000 0.268 193 P C 0.737 178.040 177.300 0.005 0.000 1.208 193 P CA 0.411 63.508 63.100 -0.004 0.000 0.777 193 P CB 0.523 32.234 31.700 0.018 0.000 0.875 194 S N -0.708 114.996 115.700 0.006 0.000 2.527 194 S HA -0.075 4.409 4.470 0.023 0.000 0.222 194 S C 1.450 176.065 174.600 0.025 0.000 0.985 194 S CA 0.936 59.144 58.200 0.012 0.000 0.921 194 S CB -0.870 62.334 63.200 0.006 0.000 0.772 194 S HN 0.507 nan 8.310 nan 0.000 0.529 195 S N 2.357 118.074 115.700 0.028 0.000 2.441 195 S HA -0.018 4.465 4.470 0.023 0.000 0.224 195 S C 1.976 176.601 174.600 0.042 0.000 1.043 195 S CA 0.536 58.753 58.200 0.030 0.000 0.948 195 S CB -0.827 62.386 63.200 0.022 0.000 0.810 195 S HN 0.661 nan 8.310 nan 0.000 0.504 196 S N 2.054 117.791 115.700 0.063 0.000 2.447 196 S HA 0.117 4.601 4.470 0.023 0.000 0.233 196 S C 0.785 175.446 174.600 0.102 0.000 1.006 196 S CA -0.048 58.202 58.200 0.083 0.000 0.957 196 S CB -1.015 62.267 63.200 0.136 0.000 0.773 196 S HN 0.472 nan 8.310 nan 0.000 0.507 197 L N 1.463 122.761 121.223 0.124 0.000 2.499 197 L HA 0.367 4.720 4.340 0.023 0.000 0.281 197 L C 1.899 178.808 176.870 0.065 0.000 1.234 197 L CA 0.723 55.642 54.840 0.132 0.000 0.839 197 L CB -0.346 41.776 42.059 0.104 0.000 1.104 197 L HN 0.461 nan 8.230 nan 0.000 0.500 198 G N 0.467 109.299 108.800 0.054 0.000 2.507 198 G HA2 -0.406 3.568 3.960 0.023 0.000 0.240 198 G HA3 -0.406 3.568 3.960 0.023 0.000 0.240 198 G C 1.040 175.938 174.900 -0.003 0.000 1.119 198 G CA 1.009 46.124 45.100 0.025 0.000 0.664 198 G HN 0.685 nan 8.290 nan 0.000 0.516 199 T N 0.018 114.564 114.554 -0.012 0.000 3.033 199 T HA 0.272 4.635 4.350 0.023 0.000 0.248 199 T C 0.830 175.480 174.700 -0.085 0.000 1.040 199 T CA 1.492 63.572 62.100 -0.034 0.000 1.133 199 T CB -0.052 68.805 68.868 -0.018 0.000 0.895 199 T HN 0.309 nan 8.240 nan 0.000 0.465 200 Q N 2.406 122.123 119.800 -0.137 0.000 2.256 200 Q HA 0.372 4.726 4.340 0.023 0.000 0.254 200 Q C -0.638 175.039 176.000 -0.539 0.000 0.916 200 Q CA 0.007 55.617 55.803 -0.323 0.000 0.932 200 Q CB 1.446 29.967 28.738 -0.362 0.000 1.207 200 Q HN 0.221 nan 8.270 nan 0.000 0.426 201 T N 3.164 117.436 114.554 -0.470 0.000 2.817 201 T HA 0.415 4.779 4.350 0.023 0.000 0.293 201 T C -0.553 173.848 174.700 -0.497 0.000 0.964 201 T CA -0.086 61.800 62.100 -0.356 0.000 1.085 201 T CB 0.075 68.856 68.868 -0.144 0.000 0.921 201 T HN 0.255 nan 8.240 nan 0.000 0.502 202 Y N 3.080 123.437 120.300 0.094 0.000 2.326 202 Y HA 0.578 5.142 4.550 0.023 0.000 0.331 202 Y C 0.128 176.190 175.900 0.270 0.000 0.962 202 Y CA -1.071 57.127 58.100 0.163 0.000 1.167 202 Y CB 0.972 39.483 38.460 0.085 0.000 1.148 202 Y HN 0.448 nan 8.280 nan 0.000 0.463 203 I N 3.700 124.547 120.570 0.462 0.000 2.582 203 I HA 0.478 4.662 4.170 0.023 0.000 0.292 203 I C -0.315 175.935 176.117 0.222 0.000 1.066 203 I CA -0.932 60.544 61.300 0.294 0.000 1.053 203 I CB 1.506 39.584 38.000 0.129 0.000 1.241 203 I HN 0.600 nan 8.210 nan 0.000 0.421 204 c N 2.842 121.315 118.600 -0.212 0.000 2.345 204 c HA 0.643 5.226 4.570 0.023 0.000 0.370 204 c C -0.430 173.418 174.090 -0.404 0.000 1.209 204 c CA -0.649 55.188 56.329 -0.821 0.000 2.133 204 c CB 1.098 42.620 42.510 -1.646 0.000 2.293 204 c HN 0.772 nan 8.230 nan 0.000 0.544 205 N N 1.065 119.527 118.700 -0.397 0.000 2.531 205 N HA 0.385 5.138 4.740 0.023 0.000 0.268 205 N C -1.374 173.996 175.510 -0.232 0.000 1.023 205 N CA -0.251 52.663 53.050 -0.226 0.000 0.896 205 N CB 1.841 40.239 38.487 -0.148 0.000 1.233 205 N HN 0.615 nan 8.380 nan 0.000 0.512 206 V N 2.554 122.349 119.914 -0.197 0.000 2.320 206 V HA 0.221 4.355 4.120 0.023 0.000 0.265 206 V C 0.106 176.123 176.094 -0.129 0.000 1.048 206 V CA -0.657 61.536 62.300 -0.179 0.000 0.865 206 V CB 0.319 32.037 31.823 -0.174 0.000 1.043 206 V HN 0.525 nan 8.190 nan 0.000 0.474 207 N N 2.946 121.576 118.700 -0.116 0.000 2.476 207 N HA 0.252 5.006 4.740 0.023 0.000 0.257 207 N C -0.678 174.808 175.510 -0.039 0.000 0.970 207 N CA -0.376 52.632 53.050 -0.071 0.000 0.938 207 N CB 0.737 39.185 38.487 -0.064 0.000 1.144 207 N HN 0.758 nan 8.380 nan 0.000 0.500 208 H N 3.576 122.554 119.070 -0.153 0.000 2.641 208 H HA 0.215 4.784 4.556 0.022 0.000 0.295 208 H C 0.522 175.788 175.328 -0.102 0.000 1.070 208 H CA -0.424 55.522 56.048 -0.170 0.000 1.257 208 H CB 0.952 30.606 29.762 -0.180 0.000 1.393 208 H HN 0.545 nan 8.280 nan 0.000 0.464 209 K N 4.103 124.435 120.400 -0.114 0.000 2.001 209 K HA -0.059 4.275 4.320 0.023 0.000 0.208 209 K C -0.980 175.467 176.600 -0.255 0.000 1.048 209 K CA 1.061 57.256 56.287 -0.152 0.000 0.932 209 K CB -0.725 31.719 32.500 -0.093 0.000 0.715 209 K HN 0.495 nan 8.250 nan 0.000 0.437 210 P HA -0.170 nan 4.420 nan 0.000 0.214 210 P C 1.143 178.250 177.300 -0.322 0.000 1.163 210 P CA 1.450 64.338 63.100 -0.353 0.000 0.889 210 P CB 0.088 31.552 31.700 -0.393 0.000 0.790 211 S N -1.010 114.389 115.700 -0.503 0.000 2.679 211 S HA 0.072 4.556 4.470 0.023 0.000 0.233 211 S C 0.259 174.792 174.600 -0.112 0.000 0.951 211 S CA -0.396 57.681 58.200 -0.204 0.000 0.973 211 S CB -1.681 61.490 63.200 -0.048 0.000 0.778 211 S HN 0.040 nan 8.310 nan 0.000 0.477 212 N N 2.308 120.926 118.700 -0.136 0.000 2.700 212 N HA -0.128 4.626 4.740 0.023 0.000 0.265 212 N C -0.985 174.503 175.510 -0.036 0.000 0.975 212 N CA 1.208 54.213 53.050 -0.075 0.000 0.800 212 N CB -1.333 37.121 38.487 -0.055 0.000 0.908 212 N HN 0.376 nan 8.380 nan 0.000 0.551 213 T N 0.950 115.495 114.554 -0.015 0.000 2.893 213 T HA 0.234 4.598 4.350 0.023 0.000 0.324 213 T C 0.538 175.232 174.700 -0.010 0.000 1.082 213 T CA -0.607 61.498 62.100 0.009 0.000 0.983 213 T CB 1.217 70.120 68.868 0.058 0.000 1.005 213 T HN 0.010 nan 8.240 nan 0.000 0.475 214 K N 2.978 123.362 120.400 -0.026 0.000 2.257 214 K HA 0.479 4.813 4.320 0.023 0.000 0.270 214 K C -0.676 175.895 176.600 -0.049 0.000 1.098 214 K CA -0.460 55.802 56.287 -0.041 0.000 0.943 214 K CB 0.913 33.390 32.500 -0.038 0.000 1.316 214 K HN 0.314 nan 8.250 nan 0.000 0.447 215 V N 2.951 122.826 119.914 -0.065 0.000 2.435 215 V HA 0.188 4.321 4.120 0.023 0.000 0.290 215 V C -0.170 175.871 176.094 -0.089 0.000 1.030 215 V CA -0.798 61.457 62.300 -0.074 0.000 0.881 215 V CB 1.662 33.432 31.823 -0.088 0.000 0.983 215 V HN 0.625 nan 8.190 nan 0.000 0.445 216 D N 3.666 124.022 120.400 -0.073 0.000 2.256 216 D HA 0.458 5.112 4.640 0.023 0.000 0.240 216 D C -0.459 175.802 176.300 -0.065 0.000 1.062 216 D CA -0.517 53.440 54.000 -0.073 0.000 0.832 216 D CB 2.256 43.028 40.800 -0.046 0.000 1.135 216 D HN 0.334 nan 8.370 nan 0.000 0.484 217 K N 2.000 122.354 120.400 -0.076 0.000 2.535 217 K HA 0.187 4.520 4.320 0.023 0.000 0.253 217 K C -0.811 175.804 176.600 0.024 0.000 0.953 217 K CA -0.736 55.526 56.287 -0.040 0.000 0.863 217 K CB 1.134 33.594 32.500 -0.066 0.000 1.111 217 K HN 0.122 nan 8.250 nan 0.000 0.431 218 K N 4.111 124.545 120.400 0.056 0.000 2.248 218 K HA 0.286 4.620 4.320 0.023 0.000 0.281 218 K C -0.877 175.808 176.600 0.142 0.000 1.054 218 K CA -0.645 55.708 56.287 0.111 0.000 0.903 218 K CB 0.885 33.428 32.500 0.072 0.000 1.077 218 K HN 0.359 nan 8.250 nan 0.000 0.474 219 V N 5.632 125.682 119.914 0.227 0.000 2.461 219 V HA 0.120 4.253 4.120 0.023 0.000 0.275 219 V C 0.238 176.434 176.094 0.171 0.000 1.047 219 V CA -0.138 62.293 62.300 0.219 0.000 0.955 219 V CB 0.290 32.291 31.823 0.297 0.000 0.988 219 V HN 1.053 nan 8.190 nan 0.000 0.471 220 E N 0.000 120.276 120.200 0.127 0.000 2.725 220 E HA 0.000 4.364 4.350 0.023 0.000 0.291 220 E CA 0.000 56.458 56.400 0.097 0.000 0.976 220 E CB 0.000 29.762 29.700 0.104 0.000 0.812 220 E HN 0.000 nan 8.360 nan 0.000 0.440