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 3eoa_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 0.000 176.560 176.600 -0.067 0.000 1.382 1 E CA 0.000 56.391 56.400 -0.015 0.000 0.976 1 E CB 0.000 29.709 29.700 0.014 0.000 0.812 2 V N 2.311 122.100 119.914 -0.208 0.000 2.485 2 V HA 0.061 4.184 4.120 0.006 0.000 0.287 2 V C 0.177 176.144 176.094 -0.211 0.000 1.022 2 V CA 0.403 62.471 62.300 -0.387 0.000 1.067 2 V CB 0.300 31.361 31.823 -1.271 0.000 0.967 2 V HN 0.376 nan 8.190 nan 0.000 0.479 3 Q N 5.349 125.104 119.800 -0.075 0.000 2.323 3 Q HA 0.590 4.933 4.340 0.006 0.000 0.271 3 Q C -1.263 174.743 176.000 0.011 0.000 1.048 3 Q CA -0.553 55.243 55.803 -0.012 0.000 0.792 3 Q CB 3.002 31.738 28.738 -0.004 0.000 1.280 3 Q HN 0.631 nan 8.270 nan 0.000 0.441 4 L N 2.513 123.754 121.223 0.029 0.000 2.388 4 L HA 0.499 4.843 4.340 0.006 0.000 0.267 4 L C -0.749 176.139 176.870 0.030 0.000 0.995 4 L CA -0.807 54.045 54.840 0.020 0.000 0.864 4 L CB 1.781 43.854 42.059 0.024 0.000 1.216 4 L HN 0.234 nan 8.230 nan 0.000 0.430 5 V N 2.168 122.084 119.914 0.003 0.000 2.384 5 V HA 0.396 4.519 4.120 0.006 0.000 0.287 5 V C -0.038 176.066 176.094 0.018 0.000 1.020 5 V CA -0.726 61.584 62.300 0.017 0.000 0.850 5 V CB 1.670 33.494 31.823 0.003 0.000 0.987 5 V HN 0.651 nan 8.190 nan 0.000 0.436 6 E N 2.925 123.157 120.200 0.052 0.000 2.202 6 E HA 0.763 5.116 4.350 0.006 0.000 0.272 6 E C -0.462 176.180 176.600 0.070 0.000 0.951 6 E CA -0.553 55.899 56.400 0.087 0.000 0.813 6 E CB 2.128 31.916 29.700 0.146 0.000 1.151 6 E HN 0.802 nan 8.360 nan 0.000 0.398 7 S N -0.342 115.407 115.700 0.081 0.000 2.638 7 S HA 0.758 5.232 4.470 0.006 0.000 0.274 7 S C 0.528 175.155 174.600 0.046 0.000 1.157 7 S CA -0.251 57.977 58.200 0.046 0.000 0.826 7 S CB 1.764 64.981 63.200 0.028 0.000 1.139 7 S HN 0.862 nan 8.310 nan 0.000 0.474 8 G N -0.447 108.357 108.800 0.006 0.000 2.201 8 G HA2 0.058 4.021 3.960 0.006 0.000 0.212 8 G HA3 0.058 4.021 3.960 0.006 0.000 0.212 8 G C 0.580 175.445 174.900 -0.059 0.000 0.994 8 G CA -0.016 45.071 45.100 -0.022 0.000 0.644 8 G HN 1.483 nan 8.290 nan 0.000 0.508 9 G N -0.268 108.502 108.800 -0.050 0.000 2.606 9 G HA2 0.751 4.714 3.960 0.006 0.000 0.252 9 G HA3 0.751 4.714 3.960 0.006 0.000 0.252 9 G C 0.643 175.498 174.900 -0.074 0.000 1.206 9 G CA 1.032 46.092 45.100 -0.067 0.000 0.861 9 G HN 1.691 nan 8.290 nan 0.000 0.561 10 G N -0.727 108.026 108.800 -0.079 0.000 2.404 10 G HA2 0.318 4.281 3.960 0.006 0.000 0.253 10 G HA3 0.318 4.281 3.960 0.006 0.000 0.253 10 G C -1.439 173.415 174.900 -0.077 0.000 1.253 10 G CA -0.663 44.385 45.100 -0.088 0.000 0.917 10 G HN 0.939 nan 8.290 nan 0.000 0.480 11 L N 1.134 122.318 121.223 -0.065 0.000 2.292 11 L HA 0.833 5.177 4.340 0.006 0.000 0.284 11 L C -0.568 176.298 176.870 -0.007 0.000 1.065 11 L CA -0.628 54.196 54.840 -0.027 0.000 0.806 11 L CB 0.867 42.933 42.059 0.011 0.000 1.175 11 L HN 0.863 nan 8.230 nan 0.000 0.431 12 V N 5.363 125.283 119.914 0.010 0.000 2.808 12 V HA 0.367 4.491 4.120 0.006 0.000 0.308 12 V C -0.596 175.514 176.094 0.028 0.000 1.099 12 V CA -0.727 61.573 62.300 0.000 0.000 0.920 12 V CB 2.371 34.168 31.823 -0.043 0.000 1.014 12 V HN 0.852 nan 8.190 nan 0.000 0.425 13 Q N 5.422 125.236 119.800 0.023 0.000 2.354 13 Q HA 0.376 4.720 4.340 0.006 0.000 0.244 13 Q C -2.462 173.549 176.000 0.018 0.000 0.969 13 Q CA -1.830 53.992 55.803 0.032 0.000 0.885 13 Q CB 0.578 29.330 28.738 0.023 0.000 1.241 13 Q HN 0.545 nan 8.270 nan 0.000 0.461 14 P HA -0.032 nan 4.420 nan 0.000 0.262 14 P C 0.606 177.909 177.300 0.004 0.000 1.182 14 P CA 1.159 64.271 63.100 0.019 0.000 0.761 14 P CB 0.251 31.967 31.700 0.026 0.000 0.795 15 G N 1.744 110.541 108.800 -0.006 0.000 2.179 15 G HA2 -0.164 3.799 3.960 0.006 0.000 0.260 15 G HA3 -0.164 3.799 3.960 0.006 0.000 0.260 15 G C 0.600 175.481 174.900 -0.032 0.000 0.977 15 G CA -0.117 44.973 45.100 -0.017 0.000 0.641 15 G HN 0.895 nan 8.290 nan 0.000 0.533 16 G N -0.498 108.280 108.800 -0.037 0.000 2.528 16 G HA2 0.658 4.621 3.960 0.006 0.000 0.289 16 G HA3 0.658 4.621 3.960 0.006 0.000 0.289 16 G C 0.090 174.939 174.900 -0.085 0.000 1.192 16 G CA 0.666 45.735 45.100 -0.052 0.000 0.921 16 G HN 0.801 nan 8.290 nan 0.000 0.512 17 S N -1.431 114.212 115.700 -0.097 0.000 2.704 17 S HA 0.789 5.263 4.470 0.006 0.000 0.305 17 S C -1.066 173.446 174.600 -0.147 0.000 1.107 17 S CA -0.466 57.652 58.200 -0.135 0.000 0.993 17 S CB 1.733 64.860 63.200 -0.121 0.000 1.110 17 S HN 0.631 nan 8.310 nan 0.000 0.534 18 L N 1.226 122.336 121.223 -0.189 0.000 2.703 18 L HA 0.449 4.793 4.340 0.006 0.000 0.257 18 L C -1.337 175.400 176.870 -0.223 0.000 0.923 18 L CA -0.167 54.558 54.840 -0.191 0.000 0.936 18 L CB 1.754 43.688 42.059 -0.207 0.000 1.482 18 L HN 0.711 nan 8.230 nan 0.000 0.432 19 R N 4.530 124.926 120.500 -0.173 0.000 2.393 19 R HA 0.739 5.082 4.340 0.006 0.000 0.315 19 R C -1.424 174.818 176.300 -0.098 0.000 0.952 19 R CA -0.633 55.375 56.100 -0.154 0.000 0.842 19 R CB 0.953 31.172 30.300 -0.135 0.000 1.163 19 R HN 0.727 nan 8.270 nan 0.000 0.450 20 L N 2.015 123.159 121.223 -0.132 0.000 2.421 20 L HA 0.455 4.798 4.340 0.006 0.000 0.263 20 L C 0.088 177.078 176.870 0.200 0.000 1.122 20 L CA -0.556 54.260 54.840 -0.041 0.000 0.804 20 L CB 1.818 43.745 42.059 -0.220 0.000 1.150 20 L HN 0.585 nan 8.230 nan 0.000 0.457 21 S N -0.029 115.819 115.700 0.247 0.000 2.542 21 S HA 0.471 4.944 4.470 0.006 0.000 0.293 21 S C -1.223 173.499 174.600 0.203 0.000 1.089 21 S CA -0.557 57.786 58.200 0.239 0.000 0.961 21 S CB 1.984 65.285 63.200 0.170 0.000 1.062 21 S HN 0.685 nan 8.310 nan 0.000 0.483 22 c N 3.315 121.947 118.600 0.053 0.000 2.407 22 c HA 0.775 5.348 4.570 0.006 0.000 0.328 22 c C 0.101 174.089 174.090 -0.170 0.000 1.137 22 c CA -0.506 55.793 56.329 -0.051 0.000 1.390 22 c CB -1.201 41.201 42.510 -0.180 0.000 1.989 22 c HN 0.954 nan 8.230 nan 0.000 0.432 23 A N 4.776 127.512 122.820 -0.140 0.000 2.302 23 A HA 0.729 5.052 4.320 0.006 0.000 0.295 23 A C 0.356 177.831 177.584 -0.182 0.000 1.235 23 A CA 0.178 52.095 52.037 -0.199 0.000 0.876 23 A CB 0.303 19.223 19.000 -0.134 0.000 1.133 23 A HN 1.657 nan 8.150 nan 0.000 0.533 24 A N 2.916 125.561 122.820 -0.292 0.000 2.317 24 A HA 0.812 5.135 4.320 0.006 0.000 0.327 24 A C 0.184 177.653 177.584 -0.192 0.000 1.178 24 A CA -0.334 51.605 52.037 -0.162 0.000 0.817 24 A CB 0.765 19.712 19.000 -0.088 0.000 1.189 24 A HN 1.086 nan 8.150 nan 0.000 0.489 25 S N -0.314 115.358 115.700 -0.047 0.000 2.607 25 S HA 0.743 5.217 4.470 0.006 0.000 0.273 25 S C 0.572 175.198 174.600 0.044 0.000 1.148 25 S CA -0.032 58.129 58.200 -0.065 0.000 0.833 25 S CB 1.596 64.761 63.200 -0.059 0.000 1.130 25 S HN 2.406 nan 8.310 nan 0.000 0.470 26 G N 0.135 108.937 108.800 0.003 0.000 2.179 26 G HA2 -0.219 3.744 3.960 0.006 0.000 0.260 26 G HA3 -0.219 3.744 3.960 0.006 0.000 0.260 26 G C -0.289 174.685 174.900 0.122 0.000 0.977 26 G CA 1.049 46.173 45.100 0.041 0.000 0.641 26 G HN 1.568 nan 8.290 nan 0.000 0.533 27 Y N -2.265 117.986 120.300 -0.082 0.000 2.689 27 Y HA 0.749 5.302 4.550 0.006 0.000 0.333 27 Y C -0.045 175.855 175.900 -0.000 0.000 1.208 27 Y CA -0.746 57.320 58.100 -0.058 0.000 1.055 27 Y CB 0.715 39.097 38.460 -0.130 0.000 1.304 27 Y HN 0.478 nan 8.280 nan 0.000 0.455 28 S N 2.323 117.983 115.700 -0.066 0.000 2.437 28 S HA 0.068 4.541 4.470 0.006 0.000 0.304 28 S C 0.633 175.041 174.600 -0.320 0.000 1.167 28 S CA -0.413 57.702 58.200 -0.141 0.000 1.106 28 S CB -0.932 62.273 63.200 0.009 0.000 1.099 28 S HN 0.697 nan 8.310 nan 0.000 0.524 29 F N 4.553 124.105 119.950 -0.664 0.000 2.236 29 F HA -0.137 4.393 4.527 0.005 0.000 0.302 29 F C 2.384 177.998 175.800 -0.310 0.000 1.073 29 F CA 1.788 59.410 58.000 -0.630 0.000 1.336 29 F CB -0.096 38.616 39.000 -0.480 0.000 1.040 29 F HN 0.683 nan 8.300 nan 0.000 0.507 30 T N -2.984 111.350 114.554 -0.366 0.000 3.144 30 T HA 0.233 4.586 4.350 0.006 0.000 0.249 30 T C 1.623 176.124 174.700 -0.332 0.000 1.089 30 T CA 0.436 62.280 62.100 -0.427 0.000 0.989 30 T CB -0.028 68.714 68.868 -0.210 0.000 0.992 30 T HN 0.249 nan 8.240 nan 0.000 0.540 31 G N -0.495 108.183 108.800 -0.204 0.000 3.020 31 G HA2 0.296 4.260 3.960 0.006 0.000 0.217 31 G HA3 0.296 4.260 3.960 0.006 0.000 0.217 31 G C -0.168 174.609 174.900 -0.205 0.000 1.144 31 G CA -0.358 44.685 45.100 -0.096 0.000 0.760 31 G HN 0.579 nan 8.290 nan 0.000 0.548 32 H N -1.917 116.995 119.070 -0.262 0.000 2.690 32 H HA 0.449 5.008 4.556 0.005 0.000 0.368 32 H C -1.128 173.938 175.328 -0.436 0.000 1.150 32 H CA -0.939 54.994 56.048 -0.192 0.000 1.174 32 H CB 1.140 30.892 29.762 -0.016 0.000 1.684 32 H HN 0.185 nan 8.280 nan 0.000 0.538 33 W N 2.739 123.948 121.300 -0.151 0.000 2.181 33 W HA 0.214 4.877 4.660 0.006 0.000 0.335 33 W C -0.200 176.260 176.519 -0.098 0.000 1.310 33 W CA -0.113 57.154 57.345 -0.131 0.000 1.226 33 W CB 0.415 29.879 29.460 0.007 0.000 1.155 33 W HN 0.193 nan 8.180 nan 0.000 0.565 34 M N 3.457 123.116 119.600 0.098 0.000 2.472 34 M HA 0.339 4.823 4.480 0.006 0.000 0.331 34 M C -0.338 175.976 176.300 0.023 0.000 1.170 34 M CA -0.764 54.534 55.300 -0.003 0.000 1.009 34 M CB 1.386 33.931 32.600 -0.093 0.000 1.672 34 M HN 0.443 nan 8.290 nan 0.000 0.453 35 N N 0.934 119.548 118.700 -0.144 0.000 2.312 35 N HA 0.484 5.227 4.740 0.006 0.000 0.296 35 N C -1.795 173.455 175.510 -0.434 0.000 1.193 35 N CA -0.375 52.594 53.050 -0.135 0.000 0.773 35 N CB 2.203 40.658 38.487 -0.052 0.000 1.435 35 N HN 0.559 nan 8.380 nan 0.000 0.484 36 W N 0.806 121.997 121.300 -0.182 0.000 2.532 36 W HA 0.553 5.216 4.660 0.005 0.000 0.321 36 W C -0.541 175.833 176.519 -0.242 0.000 1.037 36 W CA -0.565 56.677 57.345 -0.171 0.000 1.220 36 W CB 1.488 30.883 29.460 -0.108 0.000 1.361 36 W HN -0.019 nan 8.180 nan 0.000 0.468 37 V N 4.294 124.275 119.914 0.112 0.000 2.735 37 V HA 0.623 4.746 4.120 0.006 0.000 0.310 37 V C -0.225 175.992 176.094 0.205 0.000 1.061 37 V CA -1.259 61.098 62.300 0.094 0.000 0.913 37 V CB 1.926 33.775 31.823 0.044 0.000 1.005 37 V HN 0.592 nan 8.190 nan 0.000 0.428 38 R N 2.962 123.476 120.500 0.024 0.000 2.854 38 R HA 0.827 5.170 4.340 0.006 0.000 0.271 38 R C -1.094 175.207 176.300 0.002 0.000 0.994 38 R CA -0.897 55.096 56.100 -0.178 0.000 0.945 38 R CB 2.286 32.118 30.300 -0.779 0.000 1.194 38 R HN 0.647 nan 8.270 nan 0.000 0.476 39 Q N 1.851 121.638 119.800 -0.021 0.000 2.295 39 Q HA 0.433 4.776 4.340 0.006 0.000 0.259 39 Q C -1.411 174.605 176.000 0.027 0.000 0.966 39 Q CA -0.567 55.285 55.803 0.082 0.000 0.763 39 Q CB 2.163 31.042 28.738 0.236 0.000 1.283 39 Q HN 0.868 nan 8.270 nan 0.000 0.445 40 A N 4.794 127.637 122.820 0.039 0.000 2.445 40 A HA 0.443 4.767 4.320 0.006 0.000 0.242 40 A C -2.272 175.353 177.584 0.067 0.000 1.075 40 A CA -0.987 51.084 52.037 0.056 0.000 0.777 40 A CB -0.179 18.863 19.000 0.071 0.000 1.013 40 A HN 0.564 nan 8.150 nan 0.000 0.493 41 P HA 0.172 nan 4.420 nan 0.000 0.260 41 P C 0.901 178.244 177.300 0.072 0.000 1.185 41 P CA 2.058 65.201 63.100 0.073 0.000 0.763 41 P CB 0.270 32.020 31.700 0.083 0.000 0.776 42 G N 1.886 110.726 108.800 0.067 0.000 2.198 42 G HA2 -0.284 3.679 3.960 0.006 0.000 0.260 42 G HA3 -0.284 3.679 3.960 0.006 0.000 0.260 42 G C 0.157 175.091 174.900 0.057 0.000 1.025 42 G CA 0.336 45.472 45.100 0.060 0.000 0.769 42 G HN 0.535 nan 8.290 nan 0.000 0.507 43 K N -1.426 119.011 120.400 0.061 0.000 2.047 43 K HA 0.713 5.037 4.320 0.006 0.000 0.244 43 K C 1.083 177.721 176.600 0.064 0.000 1.048 43 K CA -0.448 55.875 56.287 0.061 0.000 0.871 43 K CB 0.784 33.323 32.500 0.065 0.000 1.445 43 K HN 0.284 nan 8.250 nan 0.000 0.514 44 G N 0.245 109.087 108.800 0.070 0.000 2.532 44 G HA2 0.513 4.476 3.960 0.006 0.000 0.291 44 G HA3 0.513 4.476 3.960 0.006 0.000 0.291 44 G C -0.915 174.047 174.900 0.103 0.000 1.349 44 G CA -0.728 44.418 45.100 0.077 0.000 1.038 44 G HN 0.271 nan 8.290 nan 0.000 0.518 45 L N -0.105 121.191 121.223 0.121 0.000 2.307 45 L HA 0.482 4.826 4.340 0.006 0.000 0.282 45 L C 0.062 177.050 176.870 0.197 0.000 1.051 45 L CA -0.305 54.638 54.840 0.171 0.000 0.804 45 L CB 1.661 43.841 42.059 0.202 0.000 1.197 45 L HN 0.450 nan 8.230 nan 0.000 0.431 46 E N 1.446 121.764 120.200 0.198 0.000 2.234 46 E HA 0.172 4.525 4.350 0.006 0.000 0.266 46 E C -1.693 175.026 176.600 0.199 0.000 0.877 46 E CA -0.768 55.766 56.400 0.224 0.000 0.758 46 E CB 2.226 32.068 29.700 0.237 0.000 1.170 46 E HN 0.420 nan 8.360 nan 0.000 0.415 47 W N 4.646 125.992 121.300 0.077 0.000 2.287 47 W HA 0.204 4.867 4.660 0.004 0.000 0.313 47 W C -0.095 176.330 176.519 -0.157 0.000 1.267 47 W CA -0.177 57.179 57.345 0.017 0.000 1.201 47 W CB 0.755 30.299 29.460 0.140 0.000 1.196 47 W HN 0.333 nan 8.180 nan 0.000 0.536 48 V N 5.293 124.686 119.914 -0.868 0.000 2.436 48 V HA 0.516 4.640 4.120 0.006 0.000 0.240 48 V C 1.094 176.493 176.094 -1.160 0.000 1.040 48 V CA 1.151 62.756 62.300 -1.158 0.000 1.052 48 V CB -0.789 30.525 31.823 -0.849 0.000 0.707 48 V HN 0.827 nan 8.190 nan 0.000 0.469 49 G N -0.151 107.830 108.800 -1.365 0.000 2.316 49 G HA2 0.494 4.458 3.960 0.006 0.000 0.296 49 G HA3 0.494 4.458 3.960 0.006 0.000 0.296 49 G C -1.309 173.372 174.900 -0.366 0.000 1.399 49 G CA -0.430 43.959 45.100 -1.185 0.000 0.833 49 G HN 0.247 nan 8.290 nan 0.000 0.565 50 M N -0.806 118.782 119.600 -0.020 0.000 2.690 50 M HA 0.939 5.423 4.480 0.006 0.000 0.302 50 M C -1.077 175.343 176.300 0.201 0.000 1.234 50 M CA -1.196 54.245 55.300 0.236 0.000 0.853 50 M CB 2.696 35.569 32.600 0.456 0.000 1.748 50 M HN 0.720 nan 8.290 nan 0.000 0.469 51 I N 0.214 120.960 120.570 0.294 0.000 2.692 51 I HA 0.368 4.541 4.170 0.006 0.000 0.293 51 I C -1.603 174.546 176.117 0.053 0.000 1.200 51 I CA -0.207 61.208 61.300 0.192 0.000 1.036 51 I CB 2.212 40.265 38.000 0.088 0.000 1.258 51 I HN 0.807 nan 8.210 nan 0.000 0.421 52 H N 8.401 127.266 119.070 -0.340 0.000 2.597 52 H HA 0.395 4.955 4.556 0.005 0.000 0.303 52 H C -2.194 172.839 175.328 -0.492 0.000 1.057 52 H CA -1.868 53.712 56.048 -0.781 0.000 1.261 52 H CB 1.905 30.720 29.762 -1.577 0.000 1.397 52 H HN 0.421 nan 8.280 nan 0.000 0.461 53 P HA -0.233 nan 4.420 nan 0.000 0.216 53 P C 1.750 178.895 177.300 -0.258 0.000 1.150 53 P CA 1.953 64.768 63.100 -0.475 0.000 0.843 53 P CB 0.245 31.351 31.700 -0.990 0.000 0.787 54 S N 0.428 116.004 115.700 -0.208 0.000 2.378 54 S HA -0.237 4.236 4.470 0.006 0.000 0.229 54 S C 1.418 175.978 174.600 -0.067 0.000 1.052 54 S CA 2.092 60.242 58.200 -0.084 0.000 1.084 54 S CB -1.294 61.903 63.200 -0.004 0.000 0.950 54 S HN 0.282 nan 8.310 nan 0.000 0.440 55 D N -1.580 118.778 120.400 -0.070 0.000 2.539 55 D HA 0.259 4.902 4.640 0.006 0.000 0.232 55 D C 0.183 176.467 176.300 -0.028 0.000 1.256 55 D CA 0.462 54.432 54.000 -0.050 0.000 0.810 55 D CB -0.268 40.495 40.800 -0.062 0.000 1.090 55 D HN 0.297 nan 8.370 nan 0.000 0.519 56 S N -0.047 115.628 115.700 -0.041 0.000 3.635 56 S HA -0.249 4.224 4.470 0.006 0.000 0.328 56 S C 0.256 174.879 174.600 0.038 0.000 1.135 56 S CA 0.740 58.942 58.200 0.003 0.000 0.942 56 S CB -2.015 61.213 63.200 0.046 0.000 0.930 56 S HN 0.717 nan 8.310 nan 0.000 0.512 57 E N 1.746 121.952 120.200 0.010 0.000 2.414 57 E HA 0.283 4.637 4.350 0.006 0.000 0.263 57 E C 0.460 177.174 176.600 0.191 0.000 1.000 57 E CA 0.677 57.132 56.400 0.090 0.000 0.914 57 E CB 0.520 30.262 29.700 0.070 0.000 0.948 57 E HN 0.489 nan 8.360 nan 0.000 0.444 58 T N 2.510 117.196 114.554 0.220 0.000 2.916 58 T HA 0.579 4.932 4.350 0.006 0.000 0.292 58 T C -0.437 174.384 174.700 0.200 0.000 1.055 58 T CA -1.088 61.120 62.100 0.180 0.000 1.009 58 T CB 1.702 70.623 68.868 0.088 0.000 1.118 58 T HN 0.496 nan 8.240 nan 0.000 0.497 59 R N 0.971 121.527 120.500 0.094 0.000 2.533 59 R HA 0.531 4.875 4.340 0.006 0.000 0.288 59 R C -1.834 174.455 176.300 -0.019 0.000 1.039 59 R CA -0.690 55.513 56.100 0.171 0.000 0.909 59 R CB 1.412 31.866 30.300 0.257 0.000 1.195 59 R HN 0.750 nan 8.270 nan 0.000 0.438 60 Y N 1.138 121.490 120.300 0.088 0.000 2.528 60 Y HA 0.316 4.869 4.550 0.005 0.000 0.335 60 Y C 0.592 176.455 175.900 -0.061 0.000 1.093 60 Y CA -0.782 57.261 58.100 -0.096 0.000 1.134 60 Y CB 1.216 39.677 38.460 0.001 0.000 1.253 60 Y HN 0.480 nan 8.280 nan 0.000 0.478 61 N N 1.761 120.421 118.700 -0.066 0.000 2.497 61 N HA -0.029 4.714 4.740 0.006 0.000 0.268 61 N C 0.671 176.328 175.510 0.245 0.000 1.171 61 N CA 0.070 53.249 53.050 0.215 0.000 0.948 61 N CB 1.111 39.779 38.487 0.302 0.000 1.069 61 N HN 0.853 nan 8.380 nan 0.000 0.460 62 Q N 2.673 122.588 119.800 0.190 0.000 2.291 62 Q HA -0.117 4.227 4.340 0.006 0.000 0.205 62 Q C 1.263 177.275 176.000 0.020 0.000 0.970 62 Q CA 1.117 56.982 55.803 0.104 0.000 0.876 62 Q CB -0.027 28.761 28.738 0.084 0.000 0.935 62 Q HN 0.534 nan 8.270 nan 0.000 0.455 63 K N -0.052 120.330 120.400 -0.029 0.000 2.281 63 K HA -0.113 4.210 4.320 0.006 0.000 0.203 63 K C 0.435 176.714 176.600 -0.535 0.000 1.046 63 K CA 1.278 57.382 56.287 -0.306 0.000 0.938 63 K CB 0.083 32.313 32.500 -0.451 0.000 0.737 63 K HN 0.316 nan 8.250 nan 0.000 0.458 64 F N -0.967 118.915 119.950 -0.114 0.000 2.746 64 F HA 0.213 4.744 4.527 0.006 0.000 0.313 64 F C 1.686 177.466 175.800 -0.032 0.000 1.095 64 F CA -0.355 57.516 58.000 -0.215 0.000 1.224 64 F CB 0.327 39.047 39.000 -0.467 0.000 1.060 64 F HN -0.195 nan 8.300 nan 0.000 0.584 65 K N 0.835 121.275 120.400 0.066 0.000 2.209 65 K HA -0.166 4.158 4.320 0.006 0.000 0.204 65 K C 1.353 177.869 176.600 -0.141 0.000 1.048 65 K CA 1.648 57.824 56.287 -0.186 0.000 0.940 65 K CB -0.038 32.351 32.500 -0.185 0.000 0.729 65 K HN 0.160 nan 8.250 nan 0.000 0.451 66 D N 0.160 120.553 120.400 -0.011 0.000 2.084 66 D HA -0.107 4.536 4.640 0.006 0.000 0.196 66 D C 1.767 178.092 176.300 0.042 0.000 0.985 66 D CA 1.241 55.243 54.000 0.003 0.000 0.826 66 D CB 0.153 40.963 40.800 0.016 0.000 0.978 66 D HN 0.245 nan 8.370 nan 0.000 0.456 67 R N -1.079 119.519 120.500 0.164 0.000 2.308 67 R HA 0.137 4.480 4.340 0.006 0.000 0.202 67 R C -0.039 176.285 176.300 0.040 0.000 0.898 67 R CA -0.132 56.031 56.100 0.106 0.000 1.046 67 R CB 0.547 30.914 30.300 0.112 0.000 1.026 67 R HN 0.021 nan 8.270 nan 0.000 0.512 68 F N 0.572 120.535 119.950 0.022 0.000 2.436 68 F HA 0.334 4.865 4.527 0.006 0.000 0.340 68 F C 0.156 175.991 175.800 0.059 0.000 1.113 68 F CA -0.557 57.471 58.000 0.047 0.000 1.022 68 F CB 2.034 41.121 39.000 0.145 0.000 1.128 68 F HN -0.313 nan 8.300 nan 0.000 0.466 69 T N 4.986 119.654 114.554 0.189 0.000 2.847 69 T HA 0.569 4.923 4.350 0.006 0.000 0.291 69 T C -0.283 174.569 174.700 0.254 0.000 0.998 69 T CA -0.428 61.813 62.100 0.235 0.000 0.967 69 T CB 0.779 69.704 68.868 0.096 0.000 0.954 69 T HN 0.271 nan 8.240 nan 0.000 0.441 70 I N 3.597 124.400 120.570 0.389 0.000 2.331 70 I HA 0.512 4.685 4.170 0.006 0.000 0.292 70 I C 0.677 176.953 176.117 0.266 0.000 0.998 70 I CA -0.280 61.184 61.300 0.274 0.000 1.267 70 I CB 1.114 39.226 38.000 0.187 0.000 1.386 70 I HN 0.693 nan 8.210 nan 0.000 0.476 71 S N 5.225 121.103 115.700 0.297 0.000 2.732 71 S HA 0.844 5.317 4.470 0.006 0.000 0.293 71 S C -0.958 173.846 174.600 0.341 0.000 1.159 71 S CA -0.767 57.602 58.200 0.282 0.000 0.847 71 S CB 2.418 65.769 63.200 0.251 0.000 1.169 71 S HN 0.356 nan 8.310 nan 0.000 0.501 72 V N 0.228 120.323 119.914 0.302 0.000 3.114 72 V HA 0.627 4.750 4.120 0.006 0.000 0.308 72 V C -1.878 174.382 176.094 0.277 0.000 1.168 72 V CA -0.579 61.873 62.300 0.254 0.000 1.015 72 V CB 2.210 34.137 31.823 0.174 0.000 1.050 72 V HN 1.086 nan 8.190 nan 0.000 0.433 73 D N 2.865 123.390 120.400 0.208 0.000 2.346 73 D HA 0.311 4.954 4.640 0.006 0.000 0.255 73 D C 0.590 176.962 176.300 0.120 0.000 1.276 73 D CA -0.407 53.702 54.000 0.182 0.000 0.941 73 D CB 1.430 42.377 40.800 0.246 0.000 1.199 73 D HN 0.531 nan 8.370 nan 0.000 0.537 74 K N 0.525 121.022 120.400 0.162 0.000 2.152 74 K HA -0.143 4.181 4.320 0.006 0.000 0.206 74 K C 1.819 178.456 176.600 0.062 0.000 1.048 74 K CA 0.973 57.364 56.287 0.175 0.000 0.933 74 K CB 0.100 32.661 32.500 0.102 0.000 0.721 74 K HN 0.209 nan 8.250 nan 0.000 0.447 75 S N 1.028 116.746 115.700 0.031 0.000 2.402 75 S HA -0.095 4.378 4.470 0.006 0.000 0.229 75 S C 1.574 176.149 174.600 -0.043 0.000 1.021 75 S CA 1.150 59.349 58.200 -0.001 0.000 0.974 75 S CB 0.116 63.322 63.200 0.011 0.000 0.800 75 S HN 0.213 nan 8.310 nan 0.000 0.484 76 K N 0.219 120.577 120.400 -0.070 0.000 2.358 76 K HA 0.227 4.550 4.320 0.006 0.000 0.200 76 K C -0.123 176.303 176.600 -0.289 0.000 1.030 76 K CA 0.038 56.247 56.287 -0.131 0.000 1.097 76 K CB 0.223 32.677 32.500 -0.077 0.000 0.862 76 K HN 0.233 nan 8.250 nan 0.000 0.534 77 N N 1.689 120.145 118.700 -0.407 0.000 2.721 77 N HA -0.127 4.616 4.740 0.006 0.000 0.249 77 N C -1.350 173.356 175.510 -1.340 0.000 1.072 77 N CA 1.228 53.694 53.050 -0.974 0.000 0.710 77 N CB -1.310 36.786 38.487 -0.651 0.000 0.993 77 N HN 0.118 nan 8.380 nan 0.000 0.547 78 T N 0.107 114.106 114.554 -0.924 0.000 2.841 78 T HA 0.609 4.962 4.350 0.006 0.000 0.283 78 T C -0.085 174.272 174.700 -0.573 0.000 1.000 78 T CA -0.685 60.998 62.100 -0.694 0.000 0.977 78 T CB 2.384 70.937 68.868 -0.526 0.000 0.979 78 T HN 0.195 nan 8.240 nan 0.000 0.446 79 L N 3.343 124.324 121.223 -0.403 0.000 2.317 79 L HA 0.691 5.034 4.340 0.006 0.000 0.281 79 L C -1.667 175.123 176.870 -0.132 0.000 1.024 79 L CA -0.505 54.254 54.840 -0.135 0.000 0.810 79 L CB 0.679 42.762 42.059 0.040 0.000 1.240 79 L HN 0.647 nan 8.230 nan 0.000 0.427 80 Y N 4.498 125.023 120.300 0.375 0.000 2.509 80 Y HA 0.687 5.240 4.550 0.005 0.000 0.341 80 Y C -0.761 175.300 175.900 0.268 0.000 1.038 80 Y CA -0.966 57.319 58.100 0.309 0.000 1.089 80 Y CB 1.917 40.451 38.460 0.124 0.000 1.241 80 Y HN 0.539 nan 8.280 nan 0.000 0.468 81 L N 2.709 123.915 121.223 -0.028 0.000 2.406 81 L HA 0.474 4.818 4.340 0.006 0.000 0.270 81 L C -1.171 175.504 176.870 -0.325 0.000 0.982 81 L CA -0.708 53.830 54.840 -0.505 0.000 0.843 81 L CB 1.596 42.691 42.059 -1.607 0.000 1.225 81 L HN 0.655 nan 8.230 nan 0.000 0.412 82 Q N 4.993 124.680 119.800 -0.189 0.000 2.331 82 Q HA 0.606 4.949 4.340 0.006 0.000 0.257 82 Q C -1.346 174.457 176.000 -0.328 0.000 0.957 82 Q CA 0.165 55.842 55.803 -0.210 0.000 0.923 82 Q CB 1.100 29.766 28.738 -0.120 0.000 1.212 82 Q HN 0.741 nan 8.270 nan 0.000 0.443 83 M N 3.634 122.960 119.600 -0.455 0.000 2.300 83 M HA 0.522 5.005 4.480 0.006 0.000 0.348 83 M C -0.609 175.426 176.300 -0.443 0.000 1.151 83 M CA -0.502 54.379 55.300 -0.698 0.000 1.046 83 M CB 1.548 33.678 32.600 -0.783 0.000 1.647 83 M HN 0.561 nan 8.290 nan 0.000 0.451 84 N N 0.093 118.546 118.700 -0.413 0.000 2.455 84 N HA 0.349 5.092 4.740 0.006 0.000 0.278 84 N C -0.930 174.485 175.510 -0.159 0.000 1.291 84 N CA -0.495 52.422 53.050 -0.223 0.000 0.780 84 N CB 2.021 40.415 38.487 -0.154 0.000 1.520 84 N HN 0.691 nan 8.380 nan 0.000 0.486 85 S N 0.058 115.701 115.700 -0.096 0.000 3.477 85 S HA -0.180 4.294 4.470 0.006 0.000 0.371 85 S C 0.342 174.921 174.600 -0.035 0.000 0.965 85 S CA 0.258 58.428 58.200 -0.050 0.000 1.239 85 S CB -1.563 61.621 63.200 -0.027 0.000 0.918 85 S HN 0.357 nan 8.310 nan 0.000 0.498 86 L N 1.011 122.202 121.223 -0.053 0.000 2.464 86 L HA 0.494 4.837 4.340 0.006 0.000 0.264 86 L C 1.021 177.905 176.870 0.024 0.000 1.199 86 L CA -0.088 54.739 54.840 -0.021 0.000 0.818 86 L CB 0.430 42.457 42.059 -0.054 0.000 1.102 86 L HN 0.567 nan 8.230 nan 0.000 0.473 87 R N 0.970 121.508 120.500 0.063 0.000 2.831 87 R HA 0.673 5.017 4.340 0.006 0.000 0.266 87 R C 0.315 176.670 176.300 0.092 0.000 1.051 87 R CA -0.319 55.822 56.100 0.068 0.000 0.943 87 R CB 1.117 31.455 30.300 0.064 0.000 1.228 87 R HN 0.453 nan 8.270 nan 0.000 0.467 88 A N 0.791 123.662 122.820 0.085 0.000 1.917 88 A HA -0.257 4.066 4.320 0.006 0.000 0.219 88 A C 1.790 179.442 177.584 0.114 0.000 1.182 88 A CA 2.002 54.097 52.037 0.098 0.000 0.633 88 A CB -1.020 18.030 19.000 0.083 0.000 0.819 88 A HN 0.878 nan 8.150 nan 0.000 0.448 89 E N -0.232 120.033 120.200 0.109 0.000 2.338 89 E HA -0.157 4.197 4.350 0.006 0.000 0.197 89 E C 0.517 177.217 176.600 0.167 0.000 1.007 89 E CA 1.029 57.499 56.400 0.117 0.000 0.849 89 E CB -0.314 29.439 29.700 0.090 0.000 0.774 89 E HN 0.491 nan 8.360 nan 0.000 0.506 90 D N 1.215 121.741 120.400 0.209 0.000 2.363 90 D HA -0.034 4.610 4.640 0.006 0.000 0.220 90 D C -0.016 176.486 176.300 0.337 0.000 0.994 90 D CA 0.606 54.805 54.000 0.330 0.000 0.890 90 D CB -0.080 40.921 40.800 0.334 0.000 0.906 90 D HN 0.076 nan 8.370 nan 0.000 0.530 91 T N 1.543 116.231 114.554 0.224 0.000 2.761 91 T HA 0.412 4.765 4.350 0.006 0.000 0.287 91 T C 0.211 175.022 174.700 0.185 0.000 0.931 91 T CA 0.006 62.226 62.100 0.199 0.000 1.164 91 T CB 0.565 69.522 68.868 0.147 0.000 0.876 91 T HN 0.112 nan 8.240 nan 0.000 0.534 92 A N 3.248 126.205 122.820 0.227 0.000 2.586 92 A HA 0.648 4.972 4.320 0.006 0.000 0.290 92 A C -0.925 176.710 177.584 0.084 0.000 1.086 92 A CA -0.845 51.232 52.037 0.066 0.000 0.665 92 A CB 1.006 19.905 19.000 -0.170 0.000 1.279 92 A HN 0.527 nan 8.150 nan 0.000 0.423 93 V N 1.141 121.023 119.914 -0.052 0.000 2.432 93 V HA 0.352 4.475 4.120 0.006 0.000 0.271 93 V C -1.098 174.842 176.094 -0.258 0.000 1.046 93 V CA 0.093 62.313 62.300 -0.133 0.000 0.945 93 V CB 0.020 31.692 31.823 -0.252 0.000 0.992 93 V HN 0.620 nan 8.190 nan 0.000 0.471 94 Y N 4.627 124.830 120.300 -0.160 0.000 2.342 94 Y HA 0.566 5.119 4.550 0.006 0.000 0.338 94 Y C -0.220 175.720 175.900 0.067 0.000 0.965 94 Y CA -0.706 57.414 58.100 0.034 0.000 1.159 94 Y CB 0.979 39.492 38.460 0.088 0.000 1.157 94 Y HN 0.546 nan 8.280 nan 0.000 0.486 95 Y N 1.829 122.375 120.300 0.410 0.000 2.342 95 Y HA 0.472 5.025 4.550 0.005 0.000 0.334 95 Y C 0.321 176.260 175.900 0.065 0.000 1.067 95 Y CA -1.433 56.842 58.100 0.292 0.000 1.128 95 Y CB 1.029 39.713 38.460 0.373 0.000 1.200 95 Y HN 0.653 nan 8.280 nan 0.000 0.464 96 c N 1.131 119.644 118.600 -0.146 0.000 2.330 96 c HA 0.957 5.530 4.570 0.006 0.000 0.344 96 c C 0.102 173.924 174.090 -0.447 0.000 1.273 96 c CA -0.758 55.137 56.329 -0.724 0.000 1.879 96 c CB -0.618 41.245 42.510 -1.080 0.000 2.376 96 c HN 0.956 nan 8.230 nan 0.000 0.534 97 A N 4.362 126.803 122.820 -0.631 0.000 2.374 97 A HA 0.730 5.053 4.320 0.006 0.000 0.305 97 A C -0.220 177.112 177.584 -0.419 0.000 1.053 97 A CA -0.618 50.993 52.037 -0.709 0.000 0.726 97 A CB 0.788 18.820 19.000 -1.614 0.000 1.229 97 A HN 1.005 nan 8.150 nan 0.000 0.431 98 R N 1.691 122.053 120.500 -0.230 0.000 2.442 98 R HA 0.400 4.743 4.340 0.006 0.000 0.291 98 R C 0.412 176.712 176.300 -0.000 0.000 1.069 98 R CA 0.559 56.594 56.100 -0.107 0.000 1.022 98 R CB 0.606 30.779 30.300 -0.212 0.000 0.976 98 R HN 0.862 nan 8.270 nan 0.000 0.443 99 G N 3.558 112.416 108.800 0.097 0.000 2.410 99 G HA2 0.465 4.428 3.960 0.006 0.000 0.330 99 G HA3 0.465 4.428 3.960 0.006 0.000 0.330 99 G C -0.976 173.883 174.900 -0.068 0.000 1.142 99 G CA -0.739 44.402 45.100 0.069 0.000 0.902 99 G HN 0.474 nan 8.290 nan 0.000 0.491 100 I N 0.361 120.683 120.570 -0.413 0.000 2.359 100 I HA 0.257 4.431 4.170 0.006 0.000 0.294 100 I C 0.134 175.954 176.117 -0.494 0.000 0.987 100 I CA -0.460 60.496 61.300 -0.572 0.000 1.225 100 I CB 1.789 39.246 38.000 -0.905 0.000 1.366 100 I HN 0.589 nan 8.210 nan 0.000 0.466 101 Y N 5.358 125.323 120.300 -0.558 0.000 2.449 101 Y HA 0.123 4.676 4.550 0.006 0.000 0.254 101 Y C 1.467 177.219 175.900 -0.248 0.000 1.140 101 Y CA 0.400 58.277 58.100 -0.372 0.000 1.272 101 Y CB 0.097 38.447 38.460 -0.184 0.000 1.114 101 Y HN 0.541 nan 8.280 nan 0.000 0.525 102 F N -0.600 119.186 119.950 -0.274 0.000 2.134 102 F HA -0.136 4.394 4.527 0.006 0.000 0.299 102 F C 0.230 175.641 175.800 -0.649 0.000 1.097 102 F CA 0.844 58.510 58.000 -0.558 0.000 1.264 102 F CB -1.224 37.196 39.000 -0.967 0.000 1.001 102 F HN -0.142 nan 8.300 nan 0.000 0.479 103 Y N -0.592 119.786 120.300 0.130 0.000 2.335 103 Y HA 0.534 5.087 4.550 0.005 0.000 0.338 103 Y C 1.017 176.892 175.900 -0.042 0.000 0.977 103 Y CA -0.692 57.456 58.100 0.080 0.000 1.114 103 Y CB 1.005 39.574 38.460 0.182 0.000 1.182 103 Y HN 0.262 nan 8.280 nan 0.000 0.463 104 G N 1.850 110.670 108.800 0.034 0.000 2.596 104 G HA2 -0.411 3.553 3.960 0.006 0.000 0.304 104 G HA3 -0.411 3.553 3.960 0.006 0.000 0.304 104 G C 1.023 175.773 174.900 -0.251 0.000 1.189 104 G CA 1.212 46.262 45.100 -0.084 0.000 0.986 104 G HN 0.869 nan 8.290 nan 0.000 0.548 105 T N -3.197 111.183 114.554 -0.291 0.000 3.207 105 T HA 0.518 4.872 4.350 0.006 0.000 0.229 105 T C 0.880 175.236 174.700 -0.572 0.000 0.999 105 T CA 1.821 63.641 62.100 -0.467 0.000 1.386 105 T CB 0.202 68.839 68.868 -0.386 0.000 1.130 105 T HN 1.562 nan 8.240 nan 0.000 0.435 106 T N 1.385 115.672 114.554 -0.444 0.000 3.097 106 T HA 0.560 4.913 4.350 0.006 0.000 0.332 106 T C -1.839 172.543 174.700 -0.530 0.000 1.269 106 T CA -0.896 60.920 62.100 -0.475 0.000 1.076 106 T CB 1.553 70.167 68.868 -0.424 0.000 1.209 106 T HN 0.647 nan 8.240 nan 0.000 0.474 107 Y N 0.247 120.212 120.300 -0.559 0.000 2.634 107 Y HA 0.901 5.455 4.550 0.005 0.000 0.340 107 Y C -1.664 173.825 175.900 -0.684 0.000 1.058 107 Y CA -2.233 55.409 58.100 -0.763 0.000 1.081 107 Y CB 1.040 39.283 38.460 -0.362 0.000 1.295 107 Y HN 0.543 nan 8.280 nan 0.000 0.487 108 F N 1.454 121.486 119.950 0.137 0.000 2.444 108 F HA 0.331 4.861 4.527 0.005 0.000 0.342 108 F C 0.322 176.205 175.800 0.138 0.000 1.121 108 F CA -0.803 57.161 58.000 -0.060 0.000 0.997 108 F CB 1.564 40.310 39.000 -0.423 0.000 1.130 108 F HN 0.696 nan 8.300 nan 0.000 0.454 109 D N 0.848 121.351 120.400 0.173 0.000 2.422 109 D HA 0.006 4.650 4.640 0.006 0.000 0.218 109 D C -0.367 175.873 176.300 -0.100 0.000 1.047 109 D CA 0.545 54.594 54.000 0.082 0.000 0.885 109 D CB 0.062 40.876 40.800 0.022 0.000 1.035 109 D HN 0.379 nan 8.370 nan 0.000 0.502 110 Y N -0.524 119.804 120.300 0.047 0.000 2.361 110 Y HA 0.437 4.990 4.550 0.006 0.000 0.337 110 Y C -0.846 175.051 175.900 -0.005 0.000 0.965 110 Y CA -1.093 57.034 58.100 0.045 0.000 1.091 110 Y CB 1.430 39.816 38.460 -0.122 0.000 1.182 110 Y HN -0.206 nan 8.280 nan 0.000 0.450 111 W N 1.283 122.638 121.300 0.091 0.000 2.706 111 W HA 0.700 5.363 4.660 0.005 0.000 0.346 111 W C 0.446 177.003 176.519 0.064 0.000 1.071 111 W CA -1.038 56.321 57.345 0.024 0.000 1.206 111 W CB 1.351 30.779 29.460 -0.053 0.000 1.413 111 W HN 0.679 nan 8.180 nan 0.000 0.542 112 G N 1.060 110.043 108.800 0.304 0.000 2.599 112 G HA2 0.197 4.161 3.960 0.006 0.000 0.264 112 G HA3 0.197 4.161 3.960 0.006 0.000 0.264 112 G C 0.652 175.762 174.900 0.349 0.000 1.200 112 G CA -0.361 44.887 45.100 0.246 0.000 0.896 112 G HN 0.521 nan 8.290 nan 0.000 0.536 113 Q N -0.073 119.869 119.800 0.238 0.000 2.378 113 Q HA 0.229 4.573 4.340 0.006 0.000 0.205 113 Q C 0.862 177.005 176.000 0.238 0.000 0.954 113 Q CA 1.141 57.076 55.803 0.221 0.000 0.901 113 Q CB -0.366 28.448 28.738 0.126 0.000 0.981 113 Q HN 1.849 nan 8.270 nan 0.000 0.483 114 G N -0.126 108.783 108.800 0.181 0.000 2.662 114 G HA2 -0.082 3.881 3.960 0.006 0.000 0.686 114 G HA3 -0.082 3.881 3.960 0.006 0.000 0.686 114 G C -1.140 173.733 174.900 -0.045 0.000 1.271 114 G CA -0.213 44.824 45.100 -0.106 0.000 0.816 114 G HN 0.422 nan 8.290 nan 0.000 0.608 115 T N 0.346 114.858 114.554 -0.070 0.000 3.105 115 T HA 0.543 4.896 4.350 0.006 0.000 0.321 115 T C -0.355 174.355 174.700 0.016 0.000 1.135 115 T CA -0.479 61.620 62.100 -0.002 0.000 1.053 115 T CB 1.069 69.962 68.868 0.042 0.000 1.133 115 T HN 1.047 nan 8.240 nan 0.000 0.463 116 L N 5.437 126.660 121.223 0.001 0.000 2.319 116 L HA 0.633 4.977 4.340 0.006 0.000 0.280 116 L C -0.640 176.246 176.870 0.028 0.000 1.099 116 L CA -0.469 54.385 54.840 0.023 0.000 0.828 116 L CB 0.981 43.031 42.059 -0.015 0.000 1.150 116 L HN 0.454 nan 8.230 nan 0.000 0.442 117 V N 3.983 123.954 119.914 0.095 0.000 2.357 117 V HA 0.307 4.430 4.120 0.006 0.000 0.284 117 V C 0.020 176.153 176.094 0.065 0.000 1.018 117 V CA -0.423 61.899 62.300 0.038 0.000 0.841 117 V CB 1.858 33.662 31.823 -0.032 0.000 0.991 117 V HN 0.763 nan 8.190 nan 0.000 0.437 118 T N 4.877 119.436 114.554 0.008 0.000 2.756 118 T HA 0.447 4.800 4.350 0.006 0.000 0.290 118 T C -0.209 174.521 174.700 0.050 0.000 0.985 118 T CA -0.339 61.775 62.100 0.023 0.000 0.955 118 T CB 1.314 70.138 68.868 -0.073 0.000 0.930 118 T HN 0.335 nan 8.240 nan 0.000 0.451 119 V N 3.402 123.371 119.914 0.091 0.000 2.348 119 V HA 0.700 4.824 4.120 0.006 0.000 0.270 119 V C 0.278 176.452 176.094 0.134 0.000 1.037 119 V CA -0.410 61.946 62.300 0.092 0.000 0.872 119 V CB 0.747 32.621 31.823 0.085 0.000 1.002 119 V HN 0.901 nan 8.190 nan 0.000 0.464 120 S N 2.811 118.604 115.700 0.156 0.000 2.547 120 S HA 0.420 4.893 4.470 0.006 0.000 0.270 120 S C 0.379 175.069 174.600 0.149 0.000 1.150 120 S CA 0.037 58.354 58.200 0.196 0.000 0.850 120 S CB 2.179 65.614 63.200 0.391 0.000 1.118 120 S HN 0.938 nan 8.310 nan 0.000 0.461 121 S N 1.784 117.540 115.700 0.093 0.000 2.677 121 S HA 0.633 5.106 4.470 0.006 0.000 0.246 121 S C 0.476 175.096 174.600 0.034 0.000 1.005 121 S CA -0.033 58.200 58.200 0.056 0.000 1.062 121 S CB -0.185 63.032 63.200 0.028 0.000 0.778 121 S HN 0.951 nan 8.310 nan 0.000 0.461 122 A N 1.060 123.915 122.820 0.058 0.000 2.326 122 A HA 0.865 5.189 4.320 0.006 0.000 0.303 122 A C 0.149 177.794 177.584 0.102 0.000 1.164 122 A CA -0.744 51.279 52.037 -0.024 0.000 0.929 122 A CB 0.859 19.653 19.000 -0.343 0.000 1.363 122 A HN 0.381 nan 8.150 nan 0.000 0.498 123 S N 0.071 115.816 115.700 0.075 0.000 2.549 123 S HA 0.529 5.003 4.470 0.006 0.000 0.297 123 S C -0.109 174.652 174.600 0.269 0.000 1.115 123 S CA -0.343 57.942 58.200 0.142 0.000 1.059 123 S CB 1.266 64.511 63.200 0.075 0.000 1.046 123 S HN 0.872 nan 8.310 nan 0.000 0.506 124 T N 1.677 116.377 114.554 0.243 0.000 2.784 124 T HA 0.259 4.612 4.350 0.006 0.000 0.291 124 T C -0.303 174.548 174.700 0.252 0.000 0.942 124 T CA -0.445 61.821 62.100 0.277 0.000 1.161 124 T CB -0.012 68.959 68.868 0.172 0.000 0.885 124 T HN 0.206 nan 8.240 nan 0.000 0.534 125 K N 2.884 123.476 120.400 0.319 0.000 2.394 125 K HA 0.469 4.793 4.320 0.006 0.000 0.260 125 K C 0.487 177.229 176.600 0.237 0.000 0.967 125 K CA -0.501 55.925 56.287 0.231 0.000 0.855 125 K CB 1.605 34.218 32.500 0.189 0.000 1.101 125 K HN 0.878 nan 8.250 nan 0.000 0.433 126 G N 4.748 113.657 108.800 0.182 0.000 2.527 126 G HA2 0.261 4.224 3.960 0.006 0.000 0.248 126 G HA3 0.261 4.224 3.960 0.006 0.000 0.248 126 G C -2.339 172.588 174.900 0.045 0.000 1.231 126 G CA -0.691 44.487 45.100 0.131 0.000 0.838 126 G HN 0.375 nan 8.290 nan 0.000 0.570 127 P HA 0.343 nan 4.420 nan 0.000 0.281 127 P C -0.584 176.657 177.300 -0.098 0.000 1.264 127 P CA -0.543 62.535 63.100 -0.037 0.000 0.824 127 P CB 1.707 33.311 31.700 -0.160 0.000 1.092 128 S N -0.248 115.359 115.700 -0.154 0.000 2.509 128 S HA 0.464 4.938 4.470 0.006 0.000 0.297 128 S C -0.289 173.940 174.600 -0.619 0.000 1.118 128 S CA -0.620 57.335 58.200 -0.407 0.000 1.074 128 S CB 0.963 63.869 63.200 -0.490 0.000 1.038 128 S HN 0.199 nan 8.310 nan 0.000 0.498 129 V N 3.664 123.182 119.914 -0.660 0.000 2.350 129 V HA 0.470 4.594 4.120 0.006 0.000 0.285 129 V C -1.087 174.703 176.094 -0.507 0.000 1.014 129 V CA -0.536 61.477 62.300 -0.477 0.000 0.831 129 V CB 0.089 31.764 31.823 -0.246 0.000 1.000 129 V HN 0.779 nan 8.190 nan 0.000 0.433 130 F N 6.146 126.117 119.950 0.034 0.000 2.436 130 F HA 0.556 5.086 4.527 0.005 0.000 0.340 130 F C -2.011 173.823 175.800 0.057 0.000 1.113 130 F CA -2.773 55.251 58.000 0.041 0.000 1.022 130 F CB 2.057 41.081 39.000 0.040 0.000 1.128 130 F HN 0.292 nan 8.300 nan 0.000 0.466 131 P HA 0.098 nan 4.420 nan 0.000 0.276 131 P C -0.559 176.842 177.300 0.168 0.000 1.243 131 P CA -0.003 63.206 63.100 0.182 0.000 0.768 131 P CB 0.999 32.790 31.700 0.152 0.000 0.856 132 L N 2.744 124.067 121.223 0.167 0.000 2.512 132 L HA 0.314 4.657 4.340 0.006 0.000 0.247 132 L C 1.133 178.060 176.870 0.094 0.000 1.204 132 L CA -0.747 54.166 54.840 0.123 0.000 1.153 132 L CB -0.259 41.874 42.059 0.125 0.000 1.415 132 L HN 0.380 nan 8.230 nan 0.000 0.406 133 A N 3.422 126.293 122.820 0.085 0.000 2.561 133 A HA 0.312 4.636 4.320 0.006 0.000 0.234 133 A C -1.796 175.809 177.584 0.036 0.000 1.055 133 A CA -0.696 51.381 52.037 0.067 0.000 0.756 133 A CB -0.449 18.590 19.000 0.065 0.000 0.986 133 A HN 0.359 nan 8.150 nan 0.000 0.505 134 P HA 0.115 nan 4.420 nan 0.000 0.272 134 P C 0.212 177.516 177.300 0.006 0.000 1.240 134 P CA -0.287 62.811 63.100 -0.003 0.000 0.791 134 P CB 0.489 32.179 31.700 -0.017 0.000 0.978 135 S N 0.438 116.137 115.700 -0.002 0.000 2.563 135 S HA 0.085 4.558 4.470 0.006 0.000 0.284 135 S C 0.735 175.339 174.600 0.007 0.000 1.331 135 S CA -0.248 57.953 58.200 0.002 0.000 1.047 135 S CB -0.228 62.970 63.200 -0.004 0.000 0.859 135 S HN 0.598 nan 8.310 nan 0.000 0.514 143 T N 0.590 115.139 114.554 -0.009 0.000 3.071 143 T HA 0.743 5.096 4.350 0.006 0.000 0.311 143 T C -0.086 174.598 174.700 -0.026 0.000 1.042 143 T CA -0.039 62.051 62.100 -0.017 0.000 1.028 143 T CB 1.802 70.660 68.868 -0.016 0.000 1.068 143 T HN 1.380 nan 8.240 nan 0.000 0.451 144 A N 2.180 124.975 122.820 -0.041 0.000 2.325 144 A HA 0.971 5.295 4.320 0.006 0.000 0.333 144 A C -0.133 177.395 177.584 -0.093 0.000 1.155 144 A CA -0.785 51.218 52.037 -0.056 0.000 0.814 144 A CB 0.992 19.960 19.000 -0.052 0.000 1.206 144 A HN 1.117 nan 8.150 nan 0.000 0.482 145 A N 1.029 123.799 122.820 -0.084 0.000 2.340 145 A HA 0.848 5.172 4.320 0.006 0.000 0.331 145 A C -0.569 176.946 177.584 -0.115 0.000 1.140 145 A CA -0.409 51.565 52.037 -0.104 0.000 0.801 145 A CB 0.705 19.673 19.000 -0.053 0.000 1.234 145 A HN 2.062 nan 8.150 nan 0.000 0.469 146 L N -1.132 119.991 121.223 -0.166 0.000 2.600 146 L HA 1.072 5.415 4.340 0.006 0.000 0.257 146 L C -0.118 176.702 176.870 -0.084 0.000 1.048 146 L CA 0.018 54.785 54.840 -0.122 0.000 0.869 146 L CB 1.533 43.471 42.059 -0.200 0.000 1.482 146 L HN 1.505 nan 8.230 nan 0.000 0.408 147 G N -1.184 107.686 108.800 0.118 0.000 2.428 147 G HA2 0.529 4.493 3.960 0.006 0.000 0.304 147 G HA3 0.529 4.493 3.960 0.006 0.000 0.304 147 G C -2.037 173.140 174.900 0.462 0.000 1.303 147 G CA -0.307 45.017 45.100 0.373 0.000 0.825 147 G HN 0.817 nan 8.290 nan 0.000 0.484 148 c N -0.442 118.421 118.600 0.439 0.000 2.498 148 c HA 0.725 5.298 4.570 0.006 0.000 0.316 148 c C -0.275 173.923 174.090 0.178 0.000 1.209 148 c CA -0.485 55.972 56.329 0.214 0.000 1.518 148 c CB 0.730 43.254 42.510 0.023 0.000 2.147 148 c HN 0.744 nan 8.230 nan 0.000 0.483 149 L N 4.382 125.700 121.223 0.158 0.000 2.262 149 L HA 0.577 4.920 4.340 0.006 0.000 0.288 149 L C -0.453 176.477 176.870 0.101 0.000 1.035 149 L CA 0.225 55.167 54.840 0.169 0.000 0.820 149 L CB 0.912 43.117 42.059 0.243 0.000 1.204 149 L HN 0.542 nan 8.230 nan 0.000 0.424 150 V N 5.821 125.792 119.914 0.095 0.000 2.368 150 V HA 0.411 4.534 4.120 0.006 0.000 0.266 150 V C 0.256 176.463 176.094 0.189 0.000 1.045 150 V CA -0.551 61.775 62.300 0.044 0.000 0.899 150 V CB 0.727 32.533 31.823 -0.029 0.000 1.006 150 V HN 0.626 nan 8.190 nan 0.000 0.470 151 K N 2.810 123.298 120.400 0.147 0.000 2.316 151 K HA 0.370 4.693 4.320 0.006 0.000 0.251 151 K C -0.927 175.803 176.600 0.215 0.000 0.934 151 K CA -0.653 55.767 56.287 0.221 0.000 0.802 151 K CB 1.587 34.259 32.500 0.287 0.000 1.171 151 K HN 0.746 nan 8.250 nan 0.000 0.426 152 D N 2.147 122.650 120.400 0.171 0.000 2.956 152 D HA -0.223 4.421 4.640 0.006 0.000 0.240 152 D C -0.935 175.458 176.300 0.155 0.000 1.141 152 D CA 1.116 55.180 54.000 0.105 0.000 0.820 152 D CB -1.519 39.342 40.800 0.102 0.000 0.988 152 D HN 0.464 nan 8.370 nan 0.000 0.417 153 Y N -1.516 118.822 120.300 0.063 0.000 2.570 153 Y HA 0.815 5.369 4.550 0.006 0.000 0.345 153 Y C -1.090 174.966 175.900 0.259 0.000 1.014 153 Y CA -1.745 56.360 58.100 0.008 0.000 1.063 153 Y CB 1.703 39.962 38.460 -0.336 0.000 1.272 153 Y HN -0.018 nan 8.280 nan 0.000 0.477 154 F N 3.285 123.372 119.950 0.229 0.000 2.635 154 F HA 0.649 5.178 4.527 0.005 0.000 0.314 154 F C -2.947 173.086 175.800 0.388 0.000 1.119 154 F CA -2.106 56.066 58.000 0.287 0.000 1.000 154 F CB 2.304 41.399 39.000 0.158 0.000 1.278 154 F HN 0.418 nan 8.300 nan 0.000 0.446 155 P HA 0.315 nan 4.420 nan 0.000 0.341 155 P C -0.980 176.323 177.300 0.005 0.000 1.297 155 P CA -0.182 62.495 63.100 -0.706 0.000 0.761 155 P CB 0.937 32.085 31.700 -0.920 0.000 1.574 156 E N -0.245 119.841 120.200 -0.189 0.000 2.312 156 E HA 0.339 4.693 4.350 0.006 0.000 0.259 156 E C -1.965 174.620 176.600 -0.025 0.000 1.122 156 E CA -1.392 54.963 56.400 -0.074 0.000 0.922 156 E CB -0.262 29.247 29.700 -0.319 0.000 1.109 156 E HN 0.409 nan 8.360 nan 0.000 0.442 157 P HA 0.250 nan 4.420 nan 0.000 0.292 157 P C -1.093 176.241 177.300 0.057 0.000 1.304 157 P CA -0.644 62.472 63.100 0.027 0.000 0.848 157 P CB 1.059 32.751 31.700 -0.015 0.000 1.260 158 V N -3.260 116.627 119.914 -0.044 0.000 2.680 158 V HA 0.804 4.928 4.120 0.006 0.000 0.309 158 V C -0.084 175.960 176.094 -0.083 0.000 1.052 158 V CA -0.704 61.515 62.300 -0.135 0.000 0.908 158 V CB 0.989 32.557 31.823 -0.426 0.000 1.001 158 V HN 0.749 nan 8.190 nan 0.000 0.431 159 T N 0.915 115.422 114.554 -0.078 0.000 2.829 159 T HA 0.794 5.147 4.350 0.006 0.000 0.282 159 T C -0.560 174.088 174.700 -0.087 0.000 0.990 159 T CA -0.638 61.426 62.100 -0.060 0.000 1.028 159 T CB 1.461 70.301 68.868 -0.047 0.000 0.951 159 T HN 0.946 nan 8.240 nan 0.000 0.460 160 V N 3.460 123.332 119.914 -0.069 0.000 2.525 160 V HA 0.684 4.807 4.120 0.006 0.000 0.299 160 V C 0.123 176.159 176.094 -0.097 0.000 1.034 160 V CA -0.751 61.476 62.300 -0.122 0.000 0.863 160 V CB 1.436 33.204 31.823 -0.093 0.000 0.999 160 V HN 1.273 nan 8.190 nan 0.000 0.423 161 S N 3.125 118.719 115.700 -0.178 0.000 2.715 161 S HA 0.843 5.317 4.470 0.006 0.000 0.307 161 S C -1.655 172.789 174.600 -0.260 0.000 1.119 161 S CA -0.756 57.395 58.200 -0.083 0.000 0.937 161 S CB 2.011 65.198 63.200 -0.021 0.000 1.150 161 S HN 0.506 nan 8.310 nan 0.000 0.521 162 W N 0.627 121.943 121.300 0.027 0.000 2.600 162 W HA 0.523 5.186 4.660 0.005 0.000 0.325 162 W C -0.337 176.212 176.519 0.050 0.000 1.034 162 W CA -0.231 57.145 57.345 0.052 0.000 1.226 162 W CB 0.851 30.354 29.460 0.071 0.000 1.379 162 W HN 0.883 nan 8.180 nan 0.000 0.466 163 N N 1.695 120.540 118.700 0.240 0.000 2.740 163 N HA -0.251 4.492 4.740 0.006 0.000 0.248 163 N C 0.345 175.902 175.510 0.077 0.000 1.062 163 N CA 1.558 54.695 53.050 0.144 0.000 0.704 163 N CB -1.731 36.851 38.487 0.157 0.000 0.968 163 N HN 0.495 nan 8.380 nan 0.000 0.547 164 S N -3.582 112.142 115.700 0.040 0.000 3.127 164 S HA -0.162 4.311 4.470 0.006 0.000 0.281 164 S C 1.368 175.985 174.600 0.029 0.000 1.293 164 S CA 1.861 60.070 58.200 0.016 0.000 1.156 164 S CB -1.434 61.772 63.200 0.009 0.000 1.389 164 S HN 1.792 nan 8.310 nan 0.000 0.672 165 G N -0.473 108.362 108.800 0.060 0.000 2.211 165 G HA2 0.053 4.016 3.960 0.006 0.000 0.201 165 G HA3 0.053 4.016 3.960 0.006 0.000 0.201 165 G C 0.613 175.554 174.900 0.068 0.000 0.997 165 G CA 0.688 45.825 45.100 0.062 0.000 0.652 165 G HN 1.626 nan 8.290 nan 0.000 0.500 166 A N -0.667 122.197 122.820 0.073 0.000 2.239 166 A HA 0.624 4.947 4.320 0.006 0.000 0.209 166 A C 0.722 178.354 177.584 0.079 0.000 1.171 166 A CA 1.496 53.570 52.037 0.063 0.000 0.768 166 A CB 0.016 19.046 19.000 0.051 0.000 0.790 166 A HN 1.376 nan 8.150 nan 0.000 0.478 167 L N -0.844 120.447 121.223 0.114 0.000 2.482 167 L HA 0.488 4.831 4.340 0.006 0.000 0.269 167 L C 0.555 177.488 176.870 0.105 0.000 0.967 167 L CA 0.722 55.632 54.840 0.116 0.000 0.851 167 L CB 1.841 44.007 42.059 0.179 0.000 1.242 167 L HN 0.180 nan 8.230 nan 0.000 0.404 168 T N -1.563 113.017 114.554 0.044 0.000 2.969 168 T HA 0.243 4.596 4.350 0.006 0.000 0.258 168 T C 0.469 175.141 174.700 -0.046 0.000 0.962 168 T CA 0.290 62.398 62.100 0.013 0.000 0.903 168 T CB 0.033 68.907 68.868 0.010 0.000 1.177 168 T HN 0.437 nan 8.240 nan 0.000 0.511 169 S N 1.632 117.307 115.700 -0.041 0.000 2.488 169 S HA 0.506 4.980 4.470 0.006 0.000 0.278 169 S C 1.355 175.894 174.600 -0.101 0.000 1.259 169 S CA 0.216 58.379 58.200 -0.062 0.000 1.061 169 S CB 0.261 63.443 63.200 -0.031 0.000 0.910 169 S HN 1.150 nan 8.310 nan 0.000 0.491 170 G N 2.176 110.896 108.800 -0.133 0.000 2.160 170 G HA2 -0.215 3.748 3.960 0.006 0.000 0.244 170 G HA3 -0.215 3.748 3.960 0.006 0.000 0.244 170 G C -0.056 174.718 174.900 -0.209 0.000 1.022 170 G CA -0.135 44.883 45.100 -0.137 0.000 0.741 170 G HN 0.670 nan 8.290 nan 0.000 0.508 171 V N 1.860 121.594 119.914 -0.301 0.000 2.427 171 V HA 0.551 4.674 4.120 0.006 0.000 0.286 171 V C 0.101 175.941 176.094 -0.422 0.000 1.034 171 V CA -0.705 61.429 62.300 -0.277 0.000 0.893 171 V CB 1.558 33.298 31.823 -0.138 0.000 0.982 171 V HN 0.384 nan 8.190 nan 0.000 0.452 172 H N 2.425 121.452 119.070 -0.072 0.000 2.991 172 H HA 0.283 4.842 4.556 0.006 0.000 0.304 172 H C -0.542 174.731 175.328 -0.092 0.000 1.040 172 H CA -0.443 55.495 56.048 -0.184 0.000 1.410 172 H CB 1.674 31.240 29.762 -0.327 0.000 1.529 172 H HN 0.520 nan 8.280 nan 0.000 0.509 173 T N 4.889 119.456 114.554 0.022 0.000 2.747 173 T HA 0.191 4.545 4.350 0.006 0.000 0.301 173 T C 0.487 175.208 174.700 0.036 0.000 0.952 173 T CA -0.352 61.821 62.100 0.122 0.000 0.983 173 T CB -0.284 68.655 68.868 0.118 0.000 0.930 173 T HN 0.178 nan 8.240 nan 0.000 0.494 174 F N 3.955 123.991 119.950 0.143 0.000 2.418 174 F HA 0.333 4.863 4.527 0.005 0.000 0.341 174 F C -1.560 174.306 175.800 0.110 0.000 1.120 174 F CA -2.279 55.793 58.000 0.119 0.000 1.232 174 F CB 0.009 39.073 39.000 0.107 0.000 1.175 174 F HN 0.341 nan 8.300 nan 0.000 0.569 175 P HA 0.093 nan 4.420 nan 0.000 0.266 175 P C -0.935 176.497 177.300 0.221 0.000 1.195 175 P CA -0.225 62.992 63.100 0.195 0.000 0.768 175 P CB 0.372 32.172 31.700 0.166 0.000 0.838 176 A N 2.977 125.914 122.820 0.195 0.000 2.498 176 A HA 0.282 4.606 4.320 0.006 0.000 0.239 176 A C 0.058 177.802 177.584 0.267 0.000 1.068 176 A CA -0.037 52.145 52.037 0.242 0.000 0.766 176 A CB 0.030 19.146 19.000 0.194 0.000 1.003 176 A HN 0.445 nan 8.150 nan 0.000 0.497 177 V N 3.205 123.275 119.914 0.260 0.000 2.769 177 V HA 0.561 4.685 4.120 0.006 0.000 0.312 177 V C -0.537 175.642 176.094 0.142 0.000 1.058 177 V CA -0.779 61.636 62.300 0.192 0.000 0.952 177 V CB 1.679 33.565 31.823 0.105 0.000 1.019 177 V HN 0.903 nan 8.190 nan 0.000 0.445 178 L N 5.882 127.107 121.223 0.002 0.000 2.307 178 L HA 0.554 4.898 4.340 0.006 0.000 0.282 178 L C -0.045 176.725 176.870 -0.167 0.000 1.051 178 L CA 0.411 55.084 54.840 -0.279 0.000 0.804 178 L CB 1.506 43.367 42.059 -0.329 0.000 1.197 178 L HN 0.833 nan 8.230 nan 0.000 0.431 179 Q N 1.832 121.511 119.800 -0.201 0.000 2.378 179 Q HA 0.393 4.736 4.340 0.006 0.000 0.276 179 Q C 0.766 176.692 176.000 -0.123 0.000 1.083 179 Q CA -0.110 55.620 55.803 -0.120 0.000 0.856 179 Q CB 1.205 29.893 28.738 -0.083 0.000 1.383 179 Q HN 0.720 nan 8.270 nan 0.000 0.458 180 S N 0.907 116.556 115.700 -0.084 0.000 2.399 180 S HA -0.299 4.175 4.470 0.006 0.000 0.235 180 S C 1.786 176.330 174.600 -0.093 0.000 1.063 180 S CA 2.267 60.422 58.200 -0.076 0.000 1.070 180 S CB -1.125 62.042 63.200 -0.054 0.000 0.904 180 S HN 0.769 nan 8.310 nan 0.000 0.456 181 S N 0.733 116.374 115.700 -0.097 0.000 2.507 181 S HA 0.321 4.795 4.470 0.006 0.000 0.235 181 S C 1.744 176.249 174.600 -0.158 0.000 0.988 181 S CA 0.740 58.877 58.200 -0.105 0.000 0.944 181 S CB -1.079 62.073 63.200 -0.080 0.000 0.762 181 S HN 1.791 nan 8.310 nan 0.000 0.526 182 G N 0.449 109.130 108.800 -0.198 0.000 2.143 182 G HA2 -0.222 3.742 3.960 0.006 0.000 0.249 182 G HA3 -0.222 3.742 3.960 0.006 0.000 0.249 182 G C -0.145 174.556 174.900 -0.333 0.000 0.981 182 G CA 0.364 45.294 45.100 -0.283 0.000 0.665 182 G HN 0.539 nan 8.290 nan 0.000 0.528 183 L N -0.856 120.216 121.223 -0.253 0.000 2.334 183 L HA 0.741 5.084 4.340 0.006 0.000 0.270 183 L C 0.461 177.132 176.870 -0.333 0.000 1.018 183 L CA -1.583 53.148 54.840 -0.181 0.000 0.811 183 L CB 1.108 43.118 42.059 -0.081 0.000 1.271 183 L HN 0.080 nan 8.230 nan 0.000 0.443 184 Y N -0.029 120.060 120.300 -0.351 0.000 2.432 184 Y HA 0.512 5.065 4.550 0.005 0.000 0.322 184 Y C 0.416 176.015 175.900 -0.502 0.000 1.246 184 Y CA -0.132 57.640 58.100 -0.547 0.000 1.268 184 Y CB 1.940 39.824 38.460 -0.961 0.000 1.276 184 Y HN 0.461 nan 8.280 nan 0.000 0.499 185 S N 2.514 118.220 115.700 0.010 0.000 2.626 185 S HA 0.625 5.099 4.470 0.006 0.000 0.275 185 S C -1.996 172.755 174.600 0.251 0.000 1.175 185 S CA -0.735 57.576 58.200 0.185 0.000 0.982 185 S CB 0.085 63.355 63.200 0.116 0.000 1.093 185 S HN 0.607 nan 8.310 nan 0.000 0.472 186 L N 2.360 123.781 121.223 0.330 0.000 2.350 186 L HA 1.022 5.365 4.340 0.006 0.000 0.260 186 L C -0.350 176.649 176.870 0.215 0.000 1.015 186 L CA -0.601 54.396 54.840 0.261 0.000 0.821 186 L CB 1.728 43.959 42.059 0.287 0.000 1.370 186 L HN 0.590 nan 8.230 nan 0.000 0.416 187 S N 0.248 116.074 115.700 0.210 0.000 2.537 187 S HA 0.832 5.306 4.470 0.006 0.000 0.301 187 S C -0.322 174.490 174.600 0.353 0.000 1.092 187 S CA -0.526 57.803 58.200 0.217 0.000 1.048 187 S CB 1.489 64.755 63.200 0.111 0.000 1.053 187 S HN 0.948 nan 8.310 nan 0.000 0.501 188 S N 1.408 117.326 115.700 0.364 0.000 2.605 188 S HA 0.639 5.112 4.470 0.006 0.000 0.308 188 S C -0.602 174.309 174.600 0.519 0.000 1.113 188 S CA -0.588 57.894 58.200 0.469 0.000 1.049 188 S CB 0.405 63.866 63.200 0.435 0.000 1.001 188 S HN 1.384 nan 8.310 nan 0.000 0.480 189 V N 2.879 123.039 119.914 0.410 0.000 2.715 189 V HA 0.965 5.088 4.120 0.006 0.000 0.310 189 V C -0.469 175.592 176.094 -0.055 0.000 1.054 189 V CA -0.717 61.697 62.300 0.189 0.000 0.928 189 V CB 1.528 33.483 31.823 0.219 0.000 1.007 189 V HN 0.642 nan 8.190 nan 0.000 0.437 190 V N 3.842 123.543 119.914 -0.355 0.000 2.638 190 V HA 0.759 4.882 4.120 0.006 0.000 0.306 190 V C 0.169 176.071 176.094 -0.319 0.000 1.052 190 V CA 0.454 62.477 62.300 -0.462 0.000 0.885 190 V CB 2.402 33.656 31.823 -0.948 0.000 0.999 190 V HN 1.378 nan 8.190 nan 0.000 0.424 191 T N 4.614 119.060 114.554 -0.180 0.000 2.771 191 T HA 0.725 5.079 4.350 0.006 0.000 0.291 191 T C -0.249 174.353 174.700 -0.163 0.000 0.954 191 T CA -0.149 61.870 62.100 -0.136 0.000 1.045 191 T CB 1.111 69.954 68.868 -0.043 0.000 0.917 191 T HN 1.435 nan 8.240 nan 0.000 0.484 192 V N -0.294 119.517 119.914 -0.171 0.000 3.141 192 V HA 0.808 4.931 4.120 0.006 0.000 0.312 192 V C -3.075 172.991 176.094 -0.047 0.000 1.157 192 V CA -3.398 58.830 62.300 -0.120 0.000 1.041 192 V CB 1.267 32.957 31.823 -0.221 0.000 1.071 192 V HN 0.610 nan 8.190 nan 0.000 0.441 193 P HA 0.156 nan 4.420 nan 0.000 0.266 193 P C 0.871 178.183 177.300 0.019 0.000 1.195 193 P CA 0.568 63.679 63.100 0.017 0.000 0.768 193 P CB 0.729 32.453 31.700 0.039 0.000 0.838 194 S N 0.597 116.303 115.700 0.010 0.000 2.453 194 S HA -0.109 4.364 4.470 0.006 0.000 0.231 194 S C 1.516 176.131 174.600 0.025 0.000 1.005 194 S CA 1.127 59.333 58.200 0.010 0.000 0.949 194 S CB -0.881 62.321 63.200 0.003 0.000 0.774 194 S HN 0.508 nan 8.310 nan 0.000 0.510 195 S N 1.880 117.598 115.700 0.029 0.000 2.524 195 S HA 0.054 4.528 4.470 0.006 0.000 0.216 195 S C 1.862 176.489 174.600 0.046 0.000 0.987 195 S CA 0.436 58.655 58.200 0.032 0.000 0.909 195 S CB -0.436 62.778 63.200 0.023 0.000 0.781 195 S HN 0.686 nan 8.310 nan 0.000 0.521 196 S N 2.165 117.904 115.700 0.065 0.000 2.428 196 S HA 0.129 4.603 4.470 0.006 0.000 0.230 196 S C 0.782 175.453 174.600 0.118 0.000 1.014 196 S CA -0.229 58.025 58.200 0.090 0.000 0.957 196 S CB -0.992 62.287 63.200 0.132 0.000 0.784 196 S HN 0.540 nan 8.310 nan 0.000 0.499 197 L N 1.629 122.934 121.223 0.136 0.000 2.506 197 L HA 0.405 4.749 4.340 0.006 0.000 0.281 197 L C 1.824 178.748 176.870 0.090 0.000 1.228 197 L CA 0.550 55.478 54.840 0.147 0.000 0.850 197 L CB -0.452 41.671 42.059 0.106 0.000 1.110 197 L HN 0.484 nan 8.230 nan 0.000 0.496 198 G N 0.587 109.438 108.800 0.085 0.000 2.225 198 G HA2 -0.341 3.622 3.960 0.006 0.000 0.254 198 G HA3 -0.341 3.622 3.960 0.006 0.000 0.254 198 G C 0.775 175.695 174.900 0.034 0.000 0.988 198 G CA 0.814 45.946 45.100 0.053 0.000 0.625 198 G HN 0.836 nan 8.290 nan 0.000 0.527 199 T N -1.686 112.885 114.554 0.028 0.000 3.010 199 T HA 0.315 4.668 4.350 0.006 0.000 0.253 199 T C 0.527 175.207 174.700 -0.034 0.000 0.939 199 T CA 1.127 63.228 62.100 0.002 0.000 0.910 199 T CB 0.213 69.083 68.868 0.004 0.000 1.226 199 T HN 0.191 nan 8.240 nan 0.000 0.508 200 Q N 2.098 121.865 119.800 -0.055 0.000 2.230 200 Q HA 0.481 4.825 4.340 0.006 0.000 0.253 200 Q C -0.763 175.021 176.000 -0.360 0.000 0.919 200 Q CA 0.021 55.698 55.803 -0.210 0.000 0.908 200 Q CB 1.592 30.181 28.738 -0.248 0.000 1.245 200 Q HN 0.218 nan 8.270 nan 0.000 0.437 201 T N 2.922 117.227 114.554 -0.415 0.000 2.799 201 T HA 0.512 4.865 4.350 0.006 0.000 0.286 201 T C -0.868 173.552 174.700 -0.467 0.000 0.973 201 T CA -0.198 61.722 62.100 -0.300 0.000 1.035 201 T CB 0.121 68.918 68.868 -0.119 0.000 0.932 201 T HN 0.233 nan 8.240 nan 0.000 0.469 202 Y N 2.967 123.344 120.300 0.127 0.000 2.331 202 Y HA 0.626 5.179 4.550 0.006 0.000 0.334 202 Y C 0.021 176.079 175.900 0.262 0.000 0.960 202 Y CA -1.054 57.183 58.100 0.227 0.000 1.130 202 Y CB 1.160 39.756 38.460 0.227 0.000 1.164 202 Y HN 0.442 nan 8.280 nan 0.000 0.458 203 I N 3.907 124.711 120.570 0.389 0.000 2.478 203 I HA 0.338 4.511 4.170 0.006 0.000 0.287 203 I C -0.599 175.478 176.117 -0.067 0.000 1.042 203 I CA -0.844 60.544 61.300 0.148 0.000 1.067 203 I CB 1.321 39.355 38.000 0.056 0.000 1.233 203 I HN 0.678 nan 8.210 nan 0.000 0.431 204 c N 4.124 122.437 118.600 -0.478 0.000 2.452 204 c HA 0.512 5.086 4.570 0.006 0.000 0.379 204 c C -0.089 173.690 174.090 -0.518 0.000 1.275 204 c CA -0.641 55.059 56.329 -1.048 0.000 2.056 204 c CB 0.134 41.725 42.510 -1.532 0.000 2.506 204 c HN 0.726 nan 8.230 nan 0.000 0.560 205 N N 3.357 121.784 118.700 -0.454 0.000 2.546 205 N HA 0.350 5.094 4.740 0.006 0.000 0.238 205 N C -0.942 174.426 175.510 -0.237 0.000 0.984 205 N CA -0.190 52.706 53.050 -0.256 0.000 0.935 205 N CB 1.763 40.150 38.487 -0.167 0.000 1.122 205 N HN 0.646 nan 8.380 nan 0.000 0.510 206 V N 2.527 122.317 119.914 -0.208 0.000 2.394 206 V HA 0.288 4.412 4.120 0.006 0.000 0.282 206 V C 0.138 176.152 176.094 -0.132 0.000 1.031 206 V CA -0.668 61.522 62.300 -0.183 0.000 0.881 206 V CB 1.204 32.909 31.823 -0.195 0.000 0.982 206 V HN 0.544 nan 8.190 nan 0.000 0.451 207 N N 2.447 121.079 118.700 -0.113 0.000 2.346 207 N HA 0.320 5.063 4.740 0.006 0.000 0.289 207 N C -1.054 174.433 175.510 -0.038 0.000 1.027 207 N CA -0.484 52.523 53.050 -0.073 0.000 0.864 207 N CB 1.339 39.785 38.487 -0.068 0.000 1.370 207 N HN 0.820 nan 8.380 nan 0.000 0.481 208 H N 3.632 122.617 119.070 -0.142 0.000 2.675 208 H HA 0.232 4.791 4.556 0.005 0.000 0.258 208 H C 0.250 175.528 175.328 -0.083 0.000 1.271 208 H CA -0.244 55.718 56.048 -0.143 0.000 1.462 208 H CB 0.756 30.414 29.762 -0.173 0.000 1.467 208 H HN 0.551 nan 8.280 nan 0.000 0.501 209 K N 2.389 122.637 120.400 -0.254 0.000 2.063 209 K HA -0.079 4.244 4.320 0.006 0.000 0.208 209 K C -0.901 175.531 176.600 -0.281 0.000 1.048 209 K CA 1.284 57.443 56.287 -0.214 0.000 0.928 209 K CB -0.517 31.898 32.500 -0.141 0.000 0.713 209 K HN 0.474 nan 8.250 nan 0.000 0.442 210 P HA -0.153 nan 4.420 nan 0.000 0.219 210 P C 1.111 178.268 177.300 -0.238 0.000 1.146 210 P CA 1.449 64.347 63.100 -0.336 0.000 0.808 210 P CB 0.097 31.571 31.700 -0.377 0.000 0.779 211 S N -1.979 113.543 115.700 -0.295 0.000 2.539 211 S HA 0.093 4.567 4.470 0.006 0.000 0.221 211 S C 0.526 175.122 174.600 -0.005 0.000 0.987 211 S CA -0.386 57.803 58.200 -0.018 0.000 0.929 211 S CB -1.029 62.324 63.200 0.254 0.000 0.832 211 S HN -0.090 nan 8.310 nan 0.000 0.492 212 N N 1.941 120.603 118.700 -0.063 0.000 2.667 212 N HA -0.113 4.630 4.740 0.006 0.000 0.263 212 N C -1.231 174.274 175.510 -0.007 0.000 1.038 212 N CA 1.338 54.365 53.050 -0.038 0.000 0.749 212 N CB -1.660 36.810 38.487 -0.029 0.000 0.892 212 N HN 0.452 nan 8.380 nan 0.000 0.546 213 T N 1.305 115.863 114.554 0.007 0.000 2.934 213 T HA 0.281 4.635 4.350 0.006 0.000 0.328 213 T C 0.312 175.004 174.700 -0.014 0.000 1.068 213 T CA -0.649 61.460 62.100 0.015 0.000 1.018 213 T CB 1.403 70.305 68.868 0.056 0.000 1.009 213 T HN 0.021 nan 8.240 nan 0.000 0.471 214 K N 2.307 122.689 120.400 -0.031 0.000 2.185 214 K HA 0.705 5.028 4.320 0.006 0.000 0.269 214 K C -0.910 175.655 176.600 -0.058 0.000 0.987 214 K CA -0.788 55.470 56.287 -0.049 0.000 0.865 214 K CB 1.920 34.393 32.500 -0.045 0.000 1.090 214 K HN 0.263 nan 8.250 nan 0.000 0.450 215 V N 3.168 123.034 119.914 -0.080 0.000 2.569 215 V HA 0.144 4.268 4.120 0.006 0.000 0.301 215 V C -1.062 174.969 176.094 -0.105 0.000 1.044 215 V CA -1.011 61.236 62.300 -0.089 0.000 0.874 215 V CB 1.917 33.674 31.823 -0.109 0.000 1.002 215 V HN 0.717 nan 8.190 nan 0.000 0.424 216 D N 4.042 124.391 120.400 -0.084 0.000 2.373 216 D HA 0.357 5.000 4.640 0.006 0.000 0.227 216 D C -0.219 176.037 176.300 -0.074 0.000 1.091 216 D CA -0.415 53.533 54.000 -0.086 0.000 0.840 216 D CB 1.998 42.763 40.800 -0.058 0.000 1.060 216 D HN 0.358 nan 8.370 nan 0.000 0.502 217 K N 2.214 122.554 120.400 -0.099 0.000 2.389 217 K HA 0.172 4.496 4.320 0.006 0.000 0.261 217 K C -0.506 176.087 176.600 -0.011 0.000 1.014 217 K CA -0.781 55.470 56.287 -0.061 0.000 0.920 217 K CB 0.793 33.242 32.500 -0.086 0.000 1.149 217 K HN 0.048 nan 8.250 nan 0.000 0.444 218 K N 3.780 124.200 120.400 0.033 0.000 2.349 218 K HA 0.181 4.505 4.320 0.006 0.000 0.289 218 K C -0.905 175.771 176.600 0.128 0.000 1.064 218 K CA -0.531 55.809 56.287 0.088 0.000 0.947 218 K CB 0.598 33.139 32.500 0.068 0.000 1.007 218 K HN 0.352 nan 8.250 nan 0.000 0.478 219 V N 6.269 126.309 119.914 0.210 0.000 2.408 219 V HA 0.125 4.248 4.120 0.006 0.000 0.267 219 V C 0.159 176.371 176.094 0.197 0.000 1.047 219 V CA -0.026 62.406 62.300 0.221 0.000 0.937 219 V CB -0.184 31.822 31.823 0.305 0.000 0.999 219 V HN 1.080 nan 8.190 nan 0.000 0.472 220 E N 0.000 120.285 120.200 0.142 0.000 2.725 220 E HA 0.000 4.353 4.350 0.006 0.000 0.291 220 E CA 0.000 56.469 56.400 0.114 0.000 0.976 220 E CB 0.000 29.773 29.700 0.122 0.000 0.812 220 E HN 0.000 nan 8.360 nan 0.000 0.440