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 1f3d_1_K DATA FIRST_RESID 1 DATA SEQUENCE EIQLQQSGPE LVKPGASVKV ScKASGYSFI DYNIHWVKQS HGKSLEWIGY DATA SEQUENCE IPYSGGTTFN QKFKGKATLT VDKSSSTAFM HLTFEDSAVY YcANDYDGVX DATA SEQUENCE XYWGQGTTLT VSXXXXXXXX SAKTTPPSVY PLAPGSAAQT NSMVTLGcLV DATA SEQUENCE KGYFPEPVTV TWNSGSLSSG VHTFPAVLQS DLYTLSSSVT VPSSTWPSET DATA SEQUENCE VTcNVAHPAS STKVDKKIVP R 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 0.000 176.542 176.600 -0.096 0.000 1.382 1 E CA 0.000 56.376 56.400 -0.040 0.000 0.976 1 E CB 0.000 29.696 29.700 -0.007 0.000 0.812 2 I N 1.965 122.415 120.570 -0.201 0.000 2.371 2 I HA 0.421 4.592 4.170 0.002 0.000 0.290 2 I C 0.260 176.253 176.117 -0.207 0.000 1.028 2 I CA -0.341 60.746 61.300 -0.355 0.000 1.345 2 I CB 1.367 38.759 38.000 -1.014 0.000 1.407 2 I HN 0.555 nan 8.210 nan 0.000 0.501 3 Q N 6.714 126.457 119.800 -0.095 0.000 2.331 3 Q HA 0.599 4.940 4.340 0.002 0.000 0.272 3 Q C -1.389 174.624 176.000 0.022 0.000 1.062 3 Q CA -0.784 55.011 55.803 -0.013 0.000 0.806 3 Q CB 3.358 32.095 28.738 -0.001 0.000 1.312 3 Q HN 0.550 nan 8.270 nan 0.000 0.431 4 L N 2.710 123.964 121.223 0.052 0.000 2.345 4 L HA 0.411 4.752 4.340 0.002 0.000 0.274 4 L C -0.690 176.211 176.870 0.052 0.000 0.999 4 L CA -0.416 54.456 54.840 0.053 0.000 0.849 4 L CB 1.499 43.598 42.059 0.065 0.000 1.220 4 L HN 0.469 nan 8.230 nan 0.000 0.422 5 Q N 3.684 123.499 119.800 0.025 0.000 2.347 5 Q HA 0.393 4.734 4.340 0.002 0.000 0.262 5 Q C -0.885 175.137 176.000 0.036 0.000 0.980 5 Q CA -0.471 55.351 55.803 0.032 0.000 0.867 5 Q CB 2.436 31.182 28.738 0.013 0.000 1.242 5 Q HN 0.532 nan 8.270 nan 0.000 0.453 6 Q N 0.780 120.620 119.800 0.066 0.000 2.205 6 Q HA 0.365 4.706 4.340 0.002 0.000 0.249 6 Q C -0.134 175.915 176.000 0.081 0.000 0.948 6 Q CA -0.590 55.268 55.803 0.091 0.000 0.895 6 Q CB 1.441 30.255 28.738 0.127 0.000 1.249 6 Q HN 0.662 nan 8.270 nan 0.000 0.458 7 S N -0.143 115.614 115.700 0.096 0.000 2.600 7 S HA 0.376 4.847 4.470 0.002 0.000 0.265 7 S C 0.535 175.174 174.600 0.065 0.000 1.325 7 S CA -0.620 57.626 58.200 0.076 0.000 1.002 7 S CB 0.581 63.832 63.200 0.084 0.000 0.921 7 S HN 0.718 nan 8.310 nan 0.000 0.554 8 G N 0.799 109.628 108.800 0.048 0.000 2.683 8 G HA2 0.434 4.395 3.960 0.002 0.000 0.260 8 G HA3 0.434 4.395 3.960 0.002 0.000 0.260 8 G C -2.418 172.506 174.900 0.040 0.000 1.238 8 G CA -1.386 43.737 45.100 0.038 0.000 0.934 8 G HN 0.660 nan 8.290 nan 0.000 0.534 9 P HA 0.129 nan 4.420 nan 0.000 0.266 9 P C -0.716 176.606 177.300 0.037 0.000 1.195 9 P CA 0.370 63.491 63.100 0.035 0.000 0.768 9 P CB 0.994 32.705 31.700 0.018 0.000 0.838 10 E N 1.661 121.892 120.200 0.052 0.000 2.222 10 E HA 0.428 4.779 4.350 0.002 0.000 0.267 10 E C -0.895 175.750 176.600 0.074 0.000 0.884 10 E CA -0.940 55.492 56.400 0.053 0.000 0.764 10 E CB 2.284 32.012 29.700 0.046 0.000 1.169 10 E HN 0.282 nan 8.360 nan 0.000 0.413 11 L N 3.587 124.857 121.223 0.077 0.000 2.343 11 L HA 0.434 4.775 4.340 0.002 0.000 0.278 11 L C -1.035 175.905 176.870 0.117 0.000 0.996 11 L CA -0.853 54.058 54.840 0.119 0.000 0.831 11 L CB 1.346 43.473 42.059 0.114 0.000 1.232 11 L HN 0.347 nan 8.230 nan 0.000 0.413 12 V N 1.637 121.627 119.914 0.127 0.000 3.007 12 V HA 0.655 4.776 4.120 0.002 0.000 0.311 12 V C -0.334 175.819 176.094 0.098 0.000 1.120 12 V CA -1.059 61.296 62.300 0.092 0.000 0.980 12 V CB 1.825 33.681 31.823 0.055 0.000 1.033 12 V HN 0.685 nan 8.190 nan 0.000 0.429 13 K N 2.333 122.772 120.400 0.064 0.000 2.154 13 K HA 0.475 4.796 4.320 0.002 0.000 0.264 13 K C -2.587 174.007 176.600 -0.010 0.000 1.008 13 K CA -1.522 54.791 56.287 0.044 0.000 0.937 13 K CB 0.832 33.350 32.500 0.030 0.000 1.002 13 K HN 0.530 nan 8.250 nan 0.000 0.469 14 P HA -0.027 nan 4.420 nan 0.000 0.268 14 P C 0.501 177.728 177.300 -0.120 0.000 1.205 14 P CA 0.639 63.631 63.100 -0.180 0.000 0.771 14 P CB 0.636 32.116 31.700 -0.367 0.000 0.858 15 G N 0.839 109.569 108.800 -0.116 0.000 2.241 15 G HA2 -0.174 3.787 3.960 0.002 0.000 0.244 15 G HA3 -0.174 3.787 3.960 0.002 0.000 0.244 15 G C 0.512 175.379 174.900 -0.055 0.000 0.998 15 G CA 0.156 45.207 45.100 -0.081 0.000 0.621 15 G HN 0.842 nan 8.290 nan 0.000 0.519 16 A N -0.167 122.626 122.820 -0.044 0.000 2.301 16 A HA 0.934 5.255 4.320 0.002 0.000 0.287 16 A C 0.817 178.384 177.584 -0.029 0.000 1.274 16 A CA 0.957 52.976 52.037 -0.029 0.000 0.865 16 A CB 0.694 19.686 19.000 -0.015 0.000 1.324 16 A HN 1.947 nan 8.150 nan 0.000 0.508 17 S N -2.367 113.321 115.700 -0.021 0.000 2.671 17 S HA 0.770 5.241 4.470 0.002 0.000 0.299 17 S C -0.917 173.675 174.600 -0.014 0.000 1.116 17 S CA -0.455 57.734 58.200 -0.019 0.000 0.912 17 S CB 1.285 64.478 63.200 -0.012 0.000 1.130 17 S HN 1.810 nan 8.310 nan 0.000 0.501 18 V N 0.152 120.050 119.914 -0.026 0.000 3.120 18 V HA 0.709 4.830 4.120 0.002 0.000 0.303 18 V C -1.746 174.290 176.094 -0.097 0.000 1.238 18 V CA -0.749 61.523 62.300 -0.047 0.000 1.008 18 V CB 2.238 34.028 31.823 -0.055 0.000 1.064 18 V HN 1.114 nan 8.190 nan 0.000 0.434 19 K N 3.937 124.258 120.400 -0.132 0.000 2.323 19 K HA 0.780 5.101 4.320 0.002 0.000 0.259 19 K C -1.729 174.779 176.600 -0.153 0.000 0.947 19 K CA -0.511 55.608 56.287 -0.282 0.000 0.819 19 K CB 1.952 34.240 32.500 -0.353 0.000 1.109 19 K HN 0.545 nan 8.250 nan 0.000 0.429 20 V N 2.986 122.795 119.914 -0.174 0.000 2.435 20 V HA 0.336 4.457 4.120 0.002 0.000 0.290 20 V C -0.358 175.819 176.094 0.138 0.000 1.030 20 V CA -0.714 61.574 62.300 -0.019 0.000 0.881 20 V CB 1.653 33.444 31.823 -0.053 0.000 0.983 20 V HN 0.825 nan 8.190 nan 0.000 0.445 21 S N 2.349 118.182 115.700 0.221 0.000 2.608 21 S HA 0.549 5.020 4.470 0.002 0.000 0.291 21 S C -0.485 174.222 174.600 0.179 0.000 1.146 21 S CA -0.525 57.788 58.200 0.190 0.000 1.043 21 S CB 1.598 64.900 63.200 0.171 0.000 1.037 21 S HN 0.911 nan 8.310 nan 0.000 0.520 22 c N 3.553 122.177 118.600 0.039 0.000 2.949 22 c HA 0.484 5.055 4.570 0.002 0.000 0.306 22 c C -0.379 173.646 174.090 -0.109 0.000 1.045 22 c CA -0.832 55.500 56.329 0.006 0.000 1.414 22 c CB -0.881 41.597 42.510 -0.053 0.000 1.854 22 c HN 0.976 nan 8.230 nan 0.000 0.487 23 K N 4.008 124.344 120.400 -0.107 0.000 2.258 23 K HA 0.677 4.998 4.320 0.002 0.000 0.284 23 K C 0.034 176.560 176.600 -0.122 0.000 1.051 23 K CA 0.037 56.223 56.287 -0.168 0.000 0.923 23 K CB 0.957 33.383 32.500 -0.124 0.000 1.046 23 K HN 0.817 nan 8.250 nan 0.000 0.474 24 A N 2.900 125.602 122.820 -0.197 0.000 2.324 24 A HA 0.593 4.914 4.320 0.002 0.000 0.330 24 A C -0.883 176.608 177.584 -0.156 0.000 1.165 24 A CA -0.574 51.417 52.037 -0.076 0.000 0.813 24 A CB 1.049 20.109 19.000 0.101 0.000 1.197 24 A HN 0.804 nan 8.150 nan 0.000 0.484 25 S N 0.048 115.706 115.700 -0.070 0.000 2.579 25 S HA 0.738 5.209 4.470 0.002 0.000 0.272 25 S C 0.370 174.946 174.600 -0.040 0.000 1.141 25 S CA 0.116 58.257 58.200 -0.098 0.000 0.843 25 S CB 1.242 64.396 63.200 -0.076 0.000 1.122 25 S HN 2.617 nan 8.310 nan 0.000 0.468 26 G N 0.107 108.867 108.800 -0.066 0.000 2.175 26 G HA2 -0.092 3.869 3.960 0.002 0.000 0.244 26 G HA3 -0.092 3.869 3.960 0.002 0.000 0.244 26 G C -0.287 174.603 174.900 -0.016 0.000 0.982 26 G CA 0.869 45.942 45.100 -0.044 0.000 0.641 26 G HN 2.156 nan 8.290 nan 0.000 0.527 27 Y N -2.013 118.151 120.300 -0.227 0.000 2.725 27 Y HA 0.767 5.318 4.550 0.001 0.000 0.333 27 Y C -0.060 175.814 175.900 -0.044 0.000 1.242 27 Y CA -1.020 56.927 58.100 -0.254 0.000 1.059 27 Y CB 0.720 38.742 38.460 -0.729 0.000 1.306 27 Y HN 0.463 nan 8.280 nan 0.000 0.454 28 S N 2.257 117.985 115.700 0.045 0.000 3.065 28 S HA 0.097 4.568 4.470 0.002 0.000 0.311 28 S C 0.756 175.365 174.600 0.015 0.000 1.204 28 S CA -0.368 57.871 58.200 0.066 0.000 1.040 28 S CB -1.227 62.109 63.200 0.226 0.000 1.436 28 S HN 0.635 nan 8.310 nan 0.000 0.532 29 F N 5.377 125.051 119.950 -0.460 0.000 2.063 29 F HA -0.185 4.343 4.527 0.002 0.000 0.298 29 F C 1.580 177.374 175.800 -0.010 0.000 1.109 29 F CA 1.846 59.619 58.000 -0.379 0.000 1.212 29 F CB -0.360 38.433 39.000 -0.345 0.000 0.973 29 F HN 0.638 nan 8.300 nan 0.000 0.480 30 I N 0.646 121.197 120.570 -0.032 0.000 2.657 30 I HA -0.259 3.912 4.170 0.002 0.000 0.261 30 I C 1.473 177.520 176.117 -0.118 0.000 1.212 30 I CA 1.582 62.835 61.300 -0.078 0.000 1.453 30 I CB -0.699 37.369 38.000 0.114 0.000 1.092 30 I HN 0.175 nan 8.210 nan 0.000 0.452 31 D N -1.251 119.067 120.400 -0.137 0.000 2.350 31 D HA 0.034 4.675 4.640 0.002 0.000 0.213 31 D C -0.306 175.608 176.300 -0.643 0.000 1.031 31 D CA 0.488 54.266 54.000 -0.371 0.000 0.861 31 D CB 0.188 40.709 40.800 -0.465 0.000 0.926 31 D HN 0.260 nan 8.370 nan 0.000 0.520 32 Y N 0.496 120.816 120.300 0.034 0.000 2.485 32 Y HA 0.288 4.839 4.550 0.002 0.000 0.345 32 Y C 0.592 176.478 175.900 -0.024 0.000 0.998 32 Y CA -1.311 56.827 58.100 0.064 0.000 1.059 32 Y CB 0.995 39.591 38.460 0.226 0.000 1.234 32 Y HN -0.326 nan 8.280 nan 0.000 0.461 33 N N 2.104 120.877 118.700 0.121 0.000 2.508 33 N HA 0.221 4.962 4.740 0.002 0.000 0.264 33 N C -0.935 174.628 175.510 0.089 0.000 1.216 33 N CA 0.007 53.084 53.050 0.044 0.000 0.943 33 N CB 0.738 39.168 38.487 -0.096 0.000 1.113 33 N HN 0.413 nan 8.380 nan 0.000 0.447 34 I N 2.115 122.711 120.570 0.043 0.000 2.362 34 I HA 0.212 4.383 4.170 0.002 0.000 0.289 34 I C 0.456 176.569 176.117 -0.007 0.000 0.994 34 I CA -0.382 60.935 61.300 0.030 0.000 1.158 34 I CB 0.627 38.648 38.000 0.035 0.000 1.315 34 I HN 0.302 nan 8.210 nan 0.000 0.451 35 H N 4.260 123.262 119.070 -0.112 0.000 2.567 35 H HA 0.383 4.940 4.556 0.001 0.000 0.345 35 H C -1.318 173.846 175.328 -0.273 0.000 1.169 35 H CA -0.425 55.621 56.048 -0.002 0.000 1.227 35 H CB 2.174 32.007 29.762 0.119 0.000 1.607 35 H HN 0.471 nan 8.280 nan 0.000 0.534 36 W N 0.835 122.156 121.300 0.035 0.000 2.785 36 W HA 0.476 5.137 4.660 0.001 0.000 0.333 36 W C -0.993 175.528 176.519 0.005 0.000 1.062 36 W CA -0.462 56.895 57.345 0.020 0.000 1.233 36 W CB 1.684 31.109 29.460 -0.059 0.000 1.413 36 W HN 0.154 nan 8.180 nan 0.000 0.489 37 V N 2.650 122.799 119.914 0.392 0.000 2.789 37 V HA 0.480 4.601 4.120 0.002 0.000 0.311 37 V C -0.607 175.690 176.094 0.338 0.000 1.073 37 V CA -1.565 60.949 62.300 0.357 0.000 0.921 37 V CB 1.975 34.099 31.823 0.502 0.000 1.009 37 V HN 0.424 nan 8.190 nan 0.000 0.426 38 K N 2.970 123.469 120.400 0.164 0.000 2.221 38 K HA 0.620 4.941 4.320 0.002 0.000 0.258 38 K C -0.942 175.671 176.600 0.022 0.000 0.944 38 K CA -0.578 55.670 56.287 -0.064 0.000 0.823 38 K CB 1.828 34.283 32.500 -0.075 0.000 1.113 38 K HN 0.788 nan 8.250 nan 0.000 0.431 39 Q N 2.663 122.417 119.800 -0.077 0.000 2.339 39 Q HA 0.281 4.622 4.340 0.002 0.000 0.268 39 Q C -1.485 174.456 176.000 -0.100 0.000 1.027 39 Q CA -0.539 55.273 55.803 0.015 0.000 0.759 39 Q CB 1.667 30.505 28.738 0.167 0.000 1.244 39 Q HN 0.603 nan 8.270 nan 0.000 0.464 40 S N 2.871 118.499 115.700 -0.119 0.000 2.578 40 S HA 0.288 4.759 4.470 0.002 0.000 0.283 40 S C -0.575 173.873 174.600 -0.254 0.000 1.195 40 S CA -0.527 57.485 58.200 -0.314 0.000 1.050 40 S CB 0.688 63.597 63.200 -0.484 0.000 1.012 40 S HN 0.849 nan 8.310 nan 0.000 0.511 41 H N 0.480 119.583 119.070 0.056 0.000 2.822 41 H HA -0.202 4.355 4.556 0.002 0.000 0.295 41 H C 1.219 176.578 175.328 0.053 0.000 1.151 41 H CA 0.839 56.922 56.048 0.057 0.000 1.151 41 H CB -1.967 27.829 29.762 0.056 0.000 1.343 41 H HN 1.292 nan 8.280 nan 0.000 0.382 42 G N -1.245 107.618 108.800 0.105 0.000 2.258 42 G HA2 -0.224 3.737 3.960 0.002 0.000 0.274 42 G HA3 -0.224 3.737 3.960 0.002 0.000 0.274 42 G C 0.776 175.724 174.900 0.081 0.000 1.021 42 G CA 2.432 47.583 45.100 0.085 0.000 0.798 42 G HN 1.068 nan 8.290 nan 0.000 0.507 43 K N -1.111 119.342 120.400 0.089 0.000 2.722 43 K HA 0.744 5.065 4.320 0.002 0.000 0.239 43 K C 1.353 177.998 176.600 0.075 0.000 1.658 43 K CA 1.272 57.608 56.287 0.081 0.000 0.908 43 K CB -0.358 32.204 32.500 0.104 0.000 2.016 43 K HN 1.401 nan 8.250 nan 0.000 0.370 44 S N 1.320 117.075 115.700 0.092 0.000 2.544 44 S HA 0.419 4.890 4.470 0.002 0.000 0.290 44 S C -0.047 174.614 174.600 0.101 0.000 1.276 44 S CA -0.287 57.971 58.200 0.096 0.000 1.075 44 S CB -0.807 62.459 63.200 0.111 0.000 0.849 44 S HN 0.293 nan 8.310 nan 0.000 0.494 45 L N 5.262 126.558 121.223 0.122 0.000 2.295 45 L HA 0.544 4.885 4.340 0.002 0.000 0.285 45 L C 0.199 177.197 176.870 0.213 0.000 1.035 45 L CA -0.314 54.624 54.840 0.164 0.000 0.806 45 L CB 1.432 43.586 42.059 0.159 0.000 1.214 45 L HN 0.665 nan 8.230 nan 0.000 0.426 46 E N 2.266 122.617 120.200 0.252 0.000 2.234 46 E HA 0.155 4.506 4.350 0.002 0.000 0.266 46 E C -1.645 175.161 176.600 0.344 0.000 0.877 46 E CA -0.739 55.855 56.400 0.323 0.000 0.758 46 E CB 2.442 32.374 29.700 0.387 0.000 1.170 46 E HN 0.424 nan 8.360 nan 0.000 0.415 47 W N 5.342 126.760 121.300 0.197 0.000 2.287 47 W HA 0.277 4.938 4.660 0.002 0.000 0.313 47 W C -0.122 176.473 176.519 0.125 0.000 1.267 47 W CA -0.130 57.317 57.345 0.170 0.000 1.201 47 W CB 0.440 30.010 29.460 0.183 0.000 1.196 47 W HN 0.631 nan 8.180 nan 0.000 0.536 48 I N 4.614 124.836 120.570 -0.579 0.000 2.556 48 I HA 0.340 4.511 4.170 0.002 0.000 0.251 48 I C 1.406 176.931 176.117 -0.987 0.000 1.105 48 I CA 0.955 61.797 61.300 -0.762 0.000 1.436 48 I CB -0.417 37.184 38.000 -0.665 0.000 1.139 48 I HN 0.612 nan 8.210 nan 0.000 0.438 49 G N -0.407 107.481 108.800 -1.519 0.000 2.324 49 G HA2 0.310 4.271 3.960 0.002 0.000 0.293 49 G HA3 0.310 4.271 3.960 0.002 0.000 0.293 49 G C -2.027 172.474 174.900 -0.664 0.000 1.297 49 G CA -0.438 43.750 45.100 -1.520 0.000 0.853 49 G HN 0.134 nan 8.290 nan 0.000 0.535 50 Y N -1.326 118.680 120.300 -0.491 0.000 2.615 50 Y HA 0.883 5.434 4.550 0.001 0.000 0.341 50 Y C -0.282 175.453 175.900 -0.275 0.000 1.089 50 Y CA -1.186 56.699 58.100 -0.359 0.000 1.049 50 Y CB 1.454 39.503 38.460 -0.686 0.000 1.296 50 Y HN 0.912 nan 8.280 nan 0.000 0.470 51 I N 0.532 121.147 120.570 0.074 0.000 4.162 51 I HA 0.634 4.805 4.170 0.002 0.000 0.236 51 I C -2.386 173.821 176.117 0.149 0.000 1.052 51 I CA -2.352 58.976 61.300 0.047 0.000 1.457 51 I CB 2.494 40.535 38.000 0.068 0.000 1.329 51 I HN 0.570 nan 8.210 nan 0.000 0.422 52 P HA 0.130 nan 4.420 nan 0.000 0.333 52 P C 0.504 177.839 177.300 0.058 0.000 1.030 52 P CA 0.144 63.231 63.100 -0.021 0.000 1.400 52 P CB 0.480 32.020 31.700 -0.267 0.000 1.145 53 Y N 1.738 122.017 120.300 -0.036 0.000 2.163 53 Y HA -0.164 4.387 4.550 0.001 0.000 0.288 53 Y C 2.207 178.114 175.900 0.012 0.000 1.136 53 Y CA 2.467 60.561 58.100 -0.009 0.000 1.147 53 Y CB -0.493 37.951 38.460 -0.027 0.000 0.987 53 Y HN -0.073 nan 8.280 nan 0.000 0.509 54 S N -1.560 114.160 115.700 0.033 0.000 2.486 54 S HA 0.233 4.704 4.470 0.002 0.000 0.220 54 S C 1.838 176.420 174.600 -0.029 0.000 1.011 54 S CA 0.510 58.691 58.200 -0.032 0.000 0.921 54 S CB -0.147 63.102 63.200 0.081 0.000 0.785 54 S HN 0.870 nan 8.310 nan 0.000 0.517 55 G N 0.868 109.672 108.800 0.006 0.000 2.179 55 G HA2 -0.133 3.828 3.960 0.002 0.000 0.260 55 G HA3 -0.133 3.828 3.960 0.002 0.000 0.260 55 G C 0.441 175.356 174.900 0.024 0.000 0.977 55 G CA -0.065 45.048 45.100 0.022 0.000 0.641 55 G HN 1.130 nan 8.290 nan 0.000 0.533 56 G N 0.250 109.064 108.800 0.024 0.000 2.441 56 G HA2 0.612 4.573 3.960 0.002 0.000 0.243 56 G HA3 0.612 4.573 3.960 0.002 0.000 0.243 56 G C 0.363 175.235 174.900 -0.046 0.000 1.281 56 G CA 1.199 46.305 45.100 0.010 0.000 0.854 56 G HN 1.469 nan 8.290 nan 0.000 0.560 57 T N -1.606 112.895 114.554 -0.088 0.000 2.906 57 T HA 0.736 5.087 4.350 0.002 0.000 0.295 57 T C -0.492 174.012 174.700 -0.327 0.000 1.061 57 T CA -0.796 61.143 62.100 -0.268 0.000 1.000 57 T CB 2.332 71.077 68.868 -0.206 0.000 1.103 57 T HN 0.387 nan 8.240 nan 0.000 0.486 58 T N 2.261 116.417 114.554 -0.663 0.000 2.881 58 T HA 0.619 4.970 4.350 0.002 0.000 0.291 58 T C -1.281 173.162 174.700 -0.427 0.000 0.990 58 T CA -0.373 61.475 62.100 -0.420 0.000 0.976 58 T CB 0.390 68.940 68.868 -0.530 0.000 0.970 58 T HN 0.531 nan 8.240 nan 0.000 0.438 59 F N 2.085 121.997 119.950 -0.064 0.000 2.541 59 F HA 0.528 5.055 4.527 0.001 0.000 0.331 59 F C 0.707 176.572 175.800 0.109 0.000 1.057 59 F CA -1.142 56.805 58.000 -0.088 0.000 0.975 59 F CB 1.268 40.243 39.000 -0.042 0.000 1.246 59 F HN 0.349 nan 8.300 nan 0.000 0.484 60 N N 1.629 120.527 118.700 0.330 0.000 2.444 60 N HA 0.045 4.785 4.740 0.002 0.000 0.271 60 N C 0.664 176.395 175.510 0.369 0.000 1.069 60 N CA 0.038 53.369 53.050 0.468 0.000 0.965 60 N CB 1.479 40.293 38.487 0.546 0.000 1.092 60 N HN 0.607 nan 8.380 nan 0.000 0.476 61 Q N 3.347 123.305 119.800 0.263 0.000 2.173 61 Q HA -0.209 4.132 4.340 0.002 0.000 0.208 61 Q C 1.502 177.543 176.000 0.068 0.000 0.989 61 Q CA 1.832 57.720 55.803 0.142 0.000 0.872 61 Q CB -0.026 28.776 28.738 0.107 0.000 0.909 61 Q HN 0.737 nan 8.270 nan 0.000 0.420 62 K N -1.198 119.235 120.400 0.055 0.000 2.152 62 K HA -0.155 4.166 4.320 0.002 0.000 0.206 62 K C 0.750 177.151 176.600 -0.330 0.000 1.048 62 K CA 1.357 57.547 56.287 -0.162 0.000 0.933 62 K CB -0.091 32.255 32.500 -0.255 0.000 0.721 62 K HN 0.249 nan 8.250 nan 0.000 0.447 63 F N 1.062 121.043 119.950 0.051 0.000 2.727 63 F HA 0.185 4.712 4.527 0.001 0.000 0.302 63 F C 0.397 176.109 175.800 -0.146 0.000 1.097 63 F CA -0.308 57.699 58.000 0.011 0.000 1.330 63 F CB 0.385 39.442 39.000 0.096 0.000 1.084 63 F HN -0.318 nan 8.300 nan 0.000 0.578 64 K N 1.088 121.441 120.400 -0.079 0.000 2.436 64 K HA 0.218 4.539 4.320 0.002 0.000 0.282 64 K C 1.157 177.612 176.600 -0.241 0.000 1.044 64 K CA 0.982 57.083 56.287 -0.310 0.000 1.028 64 K CB 0.203 32.592 32.500 -0.186 0.000 0.919 64 K HN 0.451 nan 8.250 nan 0.000 0.474 65 G N 3.546 112.158 108.800 -0.313 0.000 2.399 65 G HA2 -0.353 3.608 3.960 0.002 0.000 0.216 65 G HA3 -0.353 3.608 3.960 0.002 0.000 0.216 65 G C 1.171 175.992 174.900 -0.132 0.000 1.096 65 G CA 0.485 45.470 45.100 -0.191 0.000 0.650 65 G HN 0.530 nan 8.290 nan 0.000 0.512 66 K N 1.872 122.223 120.400 -0.081 0.000 2.062 66 K HA 0.542 4.863 4.320 0.002 0.000 0.205 66 K C 1.231 177.832 176.600 0.001 0.000 1.051 66 K CA 2.053 58.337 56.287 -0.005 0.000 0.941 66 K CB -0.371 32.182 32.500 0.087 0.000 0.719 66 K HN 1.281 nan 8.250 nan 0.000 0.440 67 A N -0.306 122.514 122.820 0.001 0.000 2.350 67 A HA 0.630 4.951 4.320 0.002 0.000 0.324 67 A C -1.031 176.559 177.584 0.010 0.000 1.118 67 A CA -0.617 51.427 52.037 0.012 0.000 0.783 67 A CB 1.520 20.571 19.000 0.085 0.000 1.236 67 A HN 0.180 nan 8.150 nan 0.000 0.457 68 T N 2.655 117.236 114.554 0.044 0.000 2.840 68 T HA 0.544 4.895 4.350 0.002 0.000 0.287 68 T C -0.636 174.144 174.700 0.133 0.000 0.991 68 T CA -0.156 62.003 62.100 0.098 0.000 0.964 68 T CB 0.538 69.407 68.868 0.000 0.000 0.954 68 T HN 0.469 nan 8.240 nan 0.000 0.438 69 L N 3.815 125.149 121.223 0.184 0.000 2.317 69 L HA 0.797 5.138 4.340 0.002 0.000 0.281 69 L C 0.620 177.588 176.870 0.164 0.000 1.024 69 L CA -0.771 54.126 54.840 0.094 0.000 0.810 69 L CB 1.735 43.796 42.059 0.003 0.000 1.240 69 L HN 0.774 nan 8.230 nan 0.000 0.427 70 T N -0.268 114.429 114.554 0.239 0.000 2.812 70 T HA 0.812 5.162 4.350 0.002 0.000 0.294 70 T C -0.650 174.270 174.700 0.367 0.000 1.159 70 T CA -0.757 61.508 62.100 0.275 0.000 1.008 70 T CB 2.085 71.131 68.868 0.297 0.000 1.289 70 T HN 0.506 nan 8.240 nan 0.000 0.514 71 V N -1.802 118.323 119.914 0.352 0.000 3.087 71 V HA 0.842 4.963 4.120 0.002 0.000 0.306 71 V C -1.933 174.376 176.094 0.358 0.000 1.187 71 V CA -0.954 61.569 62.300 0.372 0.000 0.999 71 V CB 1.988 34.032 31.823 0.368 0.000 1.049 71 V HN 1.082 nan 8.190 nan 0.000 0.431 72 D N 1.621 122.213 120.400 0.320 0.000 2.464 72 D HA 0.438 5.079 4.640 0.002 0.000 0.243 72 D C 0.842 177.227 176.300 0.141 0.000 1.104 72 D CA -0.432 53.719 54.000 0.252 0.000 0.883 72 D CB 1.744 42.741 40.800 0.328 0.000 1.050 72 D HN 0.638 nan 8.370 nan 0.000 0.524 73 K N 0.909 121.418 120.400 0.181 0.000 2.063 73 K HA -0.173 4.148 4.320 0.002 0.000 0.208 73 K C 1.951 178.598 176.600 0.079 0.000 1.048 73 K CA 1.649 58.053 56.287 0.195 0.000 0.928 73 K CB -0.109 32.491 32.500 0.167 0.000 0.713 73 K HN 0.462 nan 8.250 nan 0.000 0.442 74 S N 1.015 116.745 115.700 0.050 0.000 2.383 74 S HA -0.155 4.316 4.470 0.002 0.000 0.229 74 S C 1.978 176.557 174.600 -0.035 0.000 1.030 74 S CA 1.605 59.815 58.200 0.016 0.000 1.002 74 S CB -0.384 62.831 63.200 0.024 0.000 0.829 74 S HN 0.338 nan 8.310 nan 0.000 0.467 75 S N -0.279 115.382 115.700 -0.066 0.000 2.557 75 S HA 0.391 4.862 4.470 0.002 0.000 0.223 75 S C 0.451 174.870 174.600 -0.302 0.000 0.969 75 S CA 0.129 58.253 58.200 -0.126 0.000 0.927 75 S CB -0.343 62.822 63.200 -0.059 0.000 0.806 75 S HN 0.410 nan 8.310 nan 0.000 0.489 76 S N 1.043 116.458 115.700 -0.474 0.000 3.631 76 S HA -0.120 4.351 4.470 0.002 0.000 0.366 76 S C -0.106 173.705 174.600 -1.316 0.000 0.993 76 S CA 0.994 58.502 58.200 -1.153 0.000 1.167 76 S CB -2.065 60.702 63.200 -0.722 0.000 0.909 76 S HN 0.808 nan 8.310 nan 0.000 0.478 77 T N 1.261 115.257 114.554 -0.929 0.000 2.861 77 T HA 0.726 5.077 4.350 0.002 0.000 0.287 77 T C -0.055 174.333 174.700 -0.520 0.000 1.003 77 T CA 0.026 61.721 62.100 -0.675 0.000 0.977 77 T CB 1.943 70.460 68.868 -0.586 0.000 0.996 77 T HN 0.537 nan 8.240 nan 0.000 0.448 78 A N 2.712 125.348 122.820 -0.307 0.000 2.324 78 A HA 0.914 5.235 4.320 0.002 0.000 0.330 78 A C -1.161 176.308 177.584 -0.192 0.000 1.165 78 A CA -0.623 51.422 52.037 0.013 0.000 0.813 78 A CB 0.476 19.696 19.000 0.367 0.000 1.197 78 A HN 0.724 nan 8.150 nan 0.000 0.484 79 F N 0.577 120.701 119.950 0.290 0.000 2.563 79 F HA 0.660 5.188 4.527 0.001 0.000 0.316 79 F C 0.066 175.709 175.800 -0.262 0.000 1.076 79 F CA -0.552 57.468 58.000 0.034 0.000 0.921 79 F CB 2.404 41.347 39.000 -0.094 0.000 1.209 79 F HN 0.538 nan 8.300 nan 0.000 0.462 80 M N 4.007 123.304 119.600 -0.505 0.000 2.142 80 M HA 0.430 4.911 4.480 0.002 0.000 0.299 80 M C -1.566 174.418 176.300 -0.526 0.000 0.960 80 M CA -0.238 54.575 55.300 -0.812 0.000 0.920 80 M CB 1.057 32.620 32.600 -1.729 0.000 1.541 80 M HN 0.665 nan 8.290 nan 0.000 0.429 81 H N 4.925 123.839 119.070 -0.261 0.000 2.544 81 H HA 0.781 5.338 4.556 0.001 0.000 0.342 81 H C -1.090 174.120 175.328 -0.196 0.000 1.185 81 H CA -0.563 55.372 56.048 -0.188 0.000 1.264 81 H CB 1.846 31.532 29.762 -0.126 0.000 1.607 81 H HN 0.665 nan 8.280 nan 0.000 0.550 82 L N 1.034 122.223 121.223 -0.057 0.000 2.643 82 L HA 0.204 4.545 4.340 0.002 0.000 0.257 82 L C -0.331 176.467 176.870 -0.120 0.000 0.922 82 L CA -0.656 54.150 54.840 -0.057 0.000 0.909 82 L CB 2.470 44.507 42.059 -0.036 0.000 1.424 82 L HN 0.733 nan 8.230 nan 0.000 0.422 83 T N -2.737 111.752 114.554 -0.108 0.000 2.888 83 T HA 0.561 4.912 4.350 0.002 0.000 0.288 83 T C 0.846 175.470 174.700 -0.127 0.000 1.063 83 T CA -0.600 61.367 62.100 -0.221 0.000 1.010 83 T CB 1.085 69.882 68.868 -0.119 0.000 1.214 83 T HN 0.317 nan 8.240 nan 0.000 0.533 84 F N 0.495 120.477 119.950 0.053 0.000 2.202 84 F HA -0.004 4.524 4.527 0.002 0.000 0.301 84 F C 2.350 178.203 175.800 0.088 0.000 1.082 84 F CA 0.824 58.864 58.000 0.067 0.000 1.313 84 F CB -0.409 38.620 39.000 0.047 0.000 1.024 84 F HN 0.540 nan 8.300 nan 0.000 0.495 85 E N 0.015 120.357 120.200 0.237 0.000 2.409 85 E HA -0.146 4.205 4.350 0.002 0.000 0.198 85 E C 1.274 177.979 176.600 0.174 0.000 1.024 85 E CA 0.809 57.319 56.400 0.182 0.000 0.861 85 E CB -0.402 29.377 29.700 0.131 0.000 0.788 85 E HN 0.330 nan 8.360 nan 0.000 0.521 86 D N -0.134 120.377 120.400 0.184 0.000 2.347 86 D HA 0.023 4.664 4.640 0.002 0.000 0.213 86 D C -0.076 176.401 176.300 0.296 0.000 0.985 86 D CA 0.295 54.443 54.000 0.247 0.000 0.879 86 D CB 0.084 40.994 40.800 0.184 0.000 0.919 86 D HN -0.048 nan 8.370 nan 0.000 0.526 87 S N 0.616 116.457 115.700 0.236 0.000 2.498 87 S HA 0.449 4.920 4.470 0.002 0.000 0.281 87 S C 0.356 175.037 174.600 0.135 0.000 1.265 87 S CA -0.196 58.137 58.200 0.223 0.000 1.071 87 S CB 1.027 64.364 63.200 0.227 0.000 0.894 87 S HN 0.368 nan 8.310 nan 0.000 0.491 88 A N 3.192 126.073 122.820 0.102 0.000 2.361 88 A HA 0.583 4.904 4.320 0.002 0.000 0.297 88 A C -1.559 175.926 177.584 -0.164 0.000 1.036 88 A CA -0.724 51.246 52.037 -0.111 0.000 0.589 88 A CB 0.482 19.285 19.000 -0.327 0.000 1.418 88 A HN 0.530 nan 8.150 nan 0.000 0.539 89 V N 0.757 120.491 119.914 -0.299 0.000 2.435 89 V HA 0.564 4.685 4.120 0.002 0.000 0.290 89 V C -1.258 174.518 176.094 -0.531 0.000 1.030 89 V CA -0.154 61.963 62.300 -0.304 0.000 0.881 89 V CB 0.874 32.524 31.823 -0.288 0.000 0.983 89 V HN 0.657 nan 8.190 nan 0.000 0.445 90 Y N 3.949 124.135 120.300 -0.190 0.000 2.377 90 Y HA 0.671 5.222 4.550 0.001 0.000 0.339 90 Y C -0.473 175.368 175.900 -0.098 0.000 1.011 90 Y CA -0.633 57.450 58.100 -0.027 0.000 1.093 90 Y CB 1.672 40.203 38.460 0.118 0.000 1.201 90 Y HN 0.531 nan 8.280 nan 0.000 0.455 91 Y N 1.331 121.874 120.300 0.405 0.000 2.485 91 Y HA 0.584 5.135 4.550 0.002 0.000 0.345 91 Y C 0.005 175.981 175.900 0.128 0.000 0.998 91 Y CA -1.322 56.965 58.100 0.312 0.000 1.059 91 Y CB 1.506 40.229 38.460 0.437 0.000 1.234 91 Y HN 0.736 nan 8.280 nan 0.000 0.461 92 c N 0.621 119.193 118.600 -0.047 0.000 2.399 92 c HA 1.039 5.610 4.570 0.002 0.000 0.348 92 c C -0.114 173.808 174.090 -0.279 0.000 1.183 92 c CA -0.725 55.196 56.329 -0.681 0.000 2.023 92 c CB 0.547 42.312 42.510 -1.241 0.000 2.361 92 c HN 1.062 nan 8.230 nan 0.000 0.521 93 A N 2.184 124.782 122.820 -0.370 0.000 2.604 93 A HA 0.841 5.162 4.320 0.002 0.000 0.295 93 A C -0.939 176.512 177.584 -0.222 0.000 1.067 93 A CA -0.505 51.312 52.037 -0.368 0.000 0.683 93 A CB 1.292 19.798 19.000 -0.824 0.000 1.281 93 A HN 1.289 nan 8.150 nan 0.000 0.407 94 N N -0.275 118.325 118.700 -0.168 0.000 2.619 94 N HA 0.576 5.317 4.740 0.002 0.000 0.294 94 N C -0.985 174.470 175.510 -0.092 0.000 1.279 94 N CA -0.290 52.739 53.050 -0.036 0.000 0.867 94 N CB 0.937 39.427 38.487 0.004 0.000 1.329 94 N HN 0.476 nan 8.380 nan 0.000 0.557 95 D N -1.930 118.471 120.400 0.002 0.000 2.772 95 D HA 0.059 4.700 4.640 0.002 0.000 0.272 95 D C -0.953 175.329 176.300 -0.029 0.000 1.314 95 D CA -0.378 53.589 54.000 -0.055 0.000 0.835 95 D CB -0.960 39.822 40.800 -0.030 0.000 1.080 95 D HN 0.517 nan 8.370 nan 0.000 0.482 96 Y N 1.670 121.825 120.300 -0.242 0.000 2.452 96 Y HA 0.254 4.806 4.550 0.002 0.000 0.348 96 Y C 0.469 176.239 175.900 -0.216 0.000 0.985 96 Y CA -0.284 57.541 58.100 -0.458 0.000 1.214 96 Y CB 0.512 38.440 38.460 -0.887 0.000 1.136 96 Y HN -0.011 nan 8.280 nan 0.000 0.523 97 D N 3.994 124.067 120.400 -0.544 0.000 2.701 97 D HA -0.181 4.460 4.640 0.002 0.000 0.235 97 D C 0.395 176.603 176.300 -0.154 0.000 1.155 97 D CA 2.011 55.809 54.000 -0.337 0.000 0.649 97 D CB -0.990 39.598 40.800 -0.353 0.000 1.050 97 D HN 1.188 nan 8.370 nan 0.000 0.425 98 G N -3.236 105.469 108.800 -0.158 0.000 2.390 98 G HA2 0.181 4.142 3.960 0.002 0.000 0.202 98 G HA3 0.181 4.142 3.960 0.002 0.000 0.202 98 G C -0.478 174.310 174.900 -0.187 0.000 1.210 98 G CA -0.044 44.955 45.100 -0.169 0.000 1.271 98 G HN 0.970 nan 8.290 nan 0.000 0.543 103 W N 1.772 123.089 121.300 0.028 0.000 2.570 103 W HA 0.706 5.367 4.660 0.002 0.000 0.337 103 W C 0.593 177.140 176.519 0.047 0.000 1.067 103 W CA -0.668 56.673 57.345 -0.008 0.000 1.229 103 W CB 1.579 30.980 29.460 -0.098 0.000 1.355 103 W HN 0.710 nan 8.180 nan 0.000 0.555 104 G N 1.259 110.261 108.800 0.337 0.000 2.616 104 G HA2 0.149 4.110 3.960 0.002 0.000 0.268 104 G HA3 0.149 4.110 3.960 0.002 0.000 0.268 104 G C 0.627 175.726 174.900 0.332 0.000 1.213 104 G CA -0.430 44.820 45.100 0.250 0.000 0.926 104 G HN 0.554 nan 8.290 nan 0.000 0.523 105 Q N -0.107 119.836 119.800 0.237 0.000 2.451 105 Q HA 0.240 4.581 4.340 0.002 0.000 0.206 105 Q C 0.803 176.960 176.000 0.262 0.000 0.947 105 Q CA 0.944 56.882 55.803 0.225 0.000 0.937 105 Q CB -0.307 28.509 28.738 0.129 0.000 1.025 105 Q HN 1.786 nan 8.270 nan 0.000 0.511 106 G N 0.149 109.086 108.800 0.229 0.000 2.692 106 G HA2 -0.135 3.826 3.960 0.002 0.000 0.686 106 G HA3 -0.135 3.826 3.960 0.002 0.000 0.686 106 G C -0.947 173.922 174.900 -0.052 0.000 1.243 106 G CA -0.263 44.757 45.100 -0.134 0.000 0.782 106 G HN 0.218 nan 8.290 nan 0.000 0.625 107 T N 1.717 116.231 114.554 -0.066 0.000 2.881 107 T HA 0.635 4.986 4.350 0.002 0.000 0.291 107 T C 0.196 174.928 174.700 0.053 0.000 0.990 107 T CA -0.132 61.994 62.100 0.044 0.000 0.976 107 T CB 1.615 70.561 68.868 0.131 0.000 0.970 107 T HN 0.792 nan 8.240 nan 0.000 0.438 108 T N 3.904 118.484 114.554 0.043 0.000 2.780 108 T HA 0.489 4.840 4.350 0.002 0.000 0.294 108 T C -0.434 174.336 174.700 0.116 0.000 0.949 108 T CA -0.421 61.715 62.100 0.060 0.000 1.074 108 T CB 0.408 69.296 68.868 0.033 0.000 0.910 108 T HN 0.314 nan 8.240 nan 0.000 0.501 109 L N 4.066 125.397 121.223 0.181 0.000 2.333 109 L HA 0.598 4.939 4.340 0.002 0.000 0.280 109 L C -0.451 176.536 176.870 0.194 0.000 1.004 109 L CA -0.029 54.929 54.840 0.196 0.000 0.820 109 L CB 1.799 44.025 42.059 0.279 0.000 1.247 109 L HN 0.556 nan 8.230 nan 0.000 0.416 110 T N 4.696 119.358 114.554 0.180 0.000 2.815 110 T HA 0.551 4.902 4.350 0.002 0.000 0.289 110 T C -0.783 174.064 174.700 0.244 0.000 1.000 110 T CA -0.367 61.869 62.100 0.226 0.000 0.958 110 T CB 1.340 70.350 68.868 0.237 0.000 0.944 110 T HN 0.325 nan 8.240 nan 0.000 0.442 111 V N 4.249 124.323 119.914 0.267 0.000 2.370 111 V HA 0.811 4.932 4.120 0.002 0.000 0.283 111 V C 0.165 176.492 176.094 0.388 0.000 1.023 111 V CA -0.365 62.087 62.300 0.253 0.000 0.857 111 V CB 0.868 32.798 31.823 0.178 0.000 0.985 111 V HN 1.112 nan 8.190 nan 0.000 0.443 122 A N 2.834 125.469 122.820 -0.308 0.000 2.483 122 A HA 0.479 4.800 4.320 0.002 0.000 0.238 122 A C 0.384 177.783 177.584 -0.308 0.000 1.070 122 A CA 0.139 51.863 52.037 -0.522 0.000 0.770 122 A CB 0.131 18.413 19.000 -1.197 0.000 1.008 122 A HN 0.477 nan 8.150 nan 0.000 0.497 123 K N 0.899 121.232 120.400 -0.112 0.000 2.123 123 K HA 0.535 4.856 4.320 0.002 0.000 0.248 123 K C -0.575 176.185 176.600 0.267 0.000 0.969 123 K CA -0.542 55.803 56.287 0.096 0.000 0.882 123 K CB 0.643 33.182 32.500 0.065 0.000 1.080 123 K HN 0.405 nan 8.250 nan 0.000 0.441 124 T N 2.234 116.978 114.554 0.316 0.000 2.822 124 T HA 0.037 4.388 4.350 0.002 0.000 0.288 124 T C -0.549 174.321 174.700 0.283 0.000 0.991 124 T CA 0.310 62.615 62.100 0.342 0.000 1.176 124 T CB -0.086 68.902 68.868 0.201 0.000 0.951 124 T HN 0.563 nan 8.240 nan 0.000 0.526 125 T N 6.713 121.481 114.554 0.358 0.000 2.937 125 T HA 0.431 4.782 4.350 0.002 0.000 0.297 125 T C -2.579 172.282 174.700 0.268 0.000 0.991 125 T CA -1.269 60.984 62.100 0.256 0.000 0.990 125 T CB 1.977 70.966 68.868 0.202 0.000 0.991 125 T HN 0.311 nan 8.240 nan 0.000 0.440 126 P HA 0.281 nan 4.420 nan 0.000 0.272 126 P C -2.710 174.614 177.300 0.040 0.000 1.223 126 P CA -1.467 61.723 63.100 0.150 0.000 0.784 126 P CB -0.002 31.767 31.700 0.115 0.000 0.923 127 P HA 0.159 nan 4.420 nan 0.000 0.279 127 P C -0.542 176.690 177.300 -0.113 0.000 1.252 127 P CA -0.301 62.762 63.100 -0.061 0.000 0.811 127 P CB 0.715 32.298 31.700 -0.195 0.000 1.035 128 S N 0.477 116.076 115.700 -0.169 0.000 2.457 128 S HA 0.343 4.814 4.470 0.002 0.000 0.289 128 S C -0.048 174.191 174.600 -0.602 0.000 1.163 128 S CA -0.560 57.419 58.200 -0.370 0.000 1.078 128 S CB 0.510 63.480 63.200 -0.384 0.000 0.987 128 S HN 0.180 nan 8.310 nan 0.000 0.482 129 V N 5.052 124.646 119.914 -0.534 0.000 2.370 129 V HA 0.401 4.522 4.120 0.002 0.000 0.283 129 V C -1.336 174.528 176.094 -0.382 0.000 1.023 129 V CA -0.634 61.420 62.300 -0.410 0.000 0.857 129 V CB 0.392 32.080 31.823 -0.225 0.000 0.985 129 V HN 0.760 nan 8.190 nan 0.000 0.443 130 Y N 6.414 126.717 120.300 0.005 0.000 2.328 130 Y HA 0.514 5.065 4.550 0.002 0.000 0.336 130 Y C -2.176 173.741 175.900 0.028 0.000 0.960 130 Y CA -3.485 54.627 58.100 0.020 0.000 1.134 130 Y CB 1.680 40.158 38.460 0.029 0.000 1.166 130 Y HN 0.431 nan 8.280 nan 0.000 0.464 131 P HA 0.230 nan 4.420 nan 0.000 0.275 131 P C -0.870 176.520 177.300 0.151 0.000 1.227 131 P CA -0.126 63.063 63.100 0.148 0.000 0.781 131 P CB 1.583 33.364 31.700 0.136 0.000 0.906 132 L N 2.356 123.663 121.223 0.140 0.000 2.324 132 L HA 0.599 4.940 4.340 0.002 0.000 0.274 132 L C 0.402 177.295 176.870 0.038 0.000 1.012 132 L CA -0.716 54.181 54.840 0.095 0.000 0.859 132 L CB 1.434 43.550 42.059 0.096 0.000 1.224 132 L HN 0.373 nan 8.230 nan 0.000 0.429 133 A N 5.028 127.876 122.820 0.047 0.000 2.320 133 A HA 0.892 5.213 4.320 0.002 0.000 0.334 133 A C -2.308 175.298 177.584 0.035 0.000 1.147 133 A CA -1.387 50.659 52.037 0.015 0.000 0.820 133 A CB 0.554 19.665 19.000 0.186 0.000 1.218 133 A HN 0.486 nan 8.150 nan 0.000 0.482 134 P HA 0.175 nan 4.420 nan 0.000 0.265 134 P C 0.521 177.876 177.300 0.091 0.000 1.193 134 P CA 0.430 63.559 63.100 0.049 0.000 0.765 134 P CB 0.902 32.640 31.700 0.063 0.000 0.823 135 G N 1.429 110.265 108.800 0.060 0.000 3.372 135 G HA2 0.389 4.350 3.960 0.002 0.000 0.178 135 G HA3 0.389 4.350 3.960 0.002 0.000 0.178 135 G C 0.339 175.271 174.900 0.053 0.000 1.817 135 G CA 0.181 45.315 45.100 0.057 0.000 0.996 135 G HN 0.673 nan 8.290 nan 0.000 0.559 136 S N -0.231 115.491 115.700 0.037 0.000 2.498 136 S HA 0.621 5.092 4.470 0.002 0.000 0.314 136 S C 0.572 175.189 174.600 0.030 0.000 1.141 136 S CA 0.748 58.967 58.200 0.031 0.000 1.087 136 S CB -1.166 62.047 63.200 0.021 0.000 1.178 136 S HN 2.269 nan 8.310 nan 0.000 0.533 137 A N 1.182 124.023 122.820 0.036 0.000 2.109 137 A HA 0.353 4.674 4.320 0.002 0.000 0.556 137 A C 0.519 178.123 177.584 0.033 0.000 0.434 137 A CA 0.344 52.401 52.037 0.034 0.000 0.334 137 A CB -1.287 17.727 19.000 0.024 0.000 3.228 137 A HN 2.503 nan 8.150 nan 0.000 0.445 138 A N 3.058 125.903 122.820 0.041 0.000 2.573 138 A HA 0.597 4.918 4.320 0.002 0.000 0.269 138 A C 0.247 177.852 177.584 0.035 0.000 0.901 138 A CA 1.049 53.107 52.037 0.035 0.000 1.066 138 A CB -0.092 18.931 19.000 0.039 0.000 1.221 138 A HN 2.103 nan 8.150 nan 0.000 0.483 139 Q N -1.045 118.775 119.800 0.033 0.000 2.798 139 Q HA -0.143 4.198 4.340 0.002 0.000 0.167 139 Q C 0.200 176.224 176.000 0.040 0.000 1.478 139 Q CA 0.869 56.690 55.803 0.030 0.000 0.498 139 Q CB -1.402 27.349 28.738 0.023 0.000 0.665 139 Q HN 1.080 nan 8.270 nan 0.000 0.319 140 T N 2.412 116.987 114.554 0.035 0.000 3.688 140 T HA 0.393 4.744 4.350 0.002 0.000 0.307 140 T C 0.056 174.774 174.700 0.031 0.000 1.382 140 T CA 0.315 62.438 62.100 0.037 0.000 1.136 140 T CB -0.049 68.837 68.868 0.029 0.000 1.207 140 T HN 0.485 nan 8.240 nan 0.000 0.854 141 N N 1.256 119.976 118.700 0.034 0.000 2.745 141 N HA 0.307 5.048 4.740 0.002 0.000 0.256 141 N C 0.708 176.234 175.510 0.027 0.000 1.268 141 N CA 0.345 53.410 53.050 0.026 0.000 0.887 141 N CB 1.446 39.945 38.487 0.019 0.000 1.575 141 N HN 0.224 nan 8.380 nan 0.000 0.496 142 S N 1.154 116.867 115.700 0.022 0.000 2.476 142 S HA -0.281 4.190 4.470 0.002 0.000 0.530 142 S C 0.457 175.069 174.600 0.021 0.000 0.937 142 S CA 1.636 59.846 58.200 0.018 0.000 3.317 142 S CB -0.491 62.716 63.200 0.011 0.000 2.312 142 S HN 0.622 nan 8.310 nan 0.000 0.546 143 M N 0.910 120.518 119.600 0.014 0.000 2.598 143 M HA 0.728 5.209 4.480 0.002 0.000 0.317 143 M C -0.283 176.020 176.300 0.006 0.000 1.201 143 M CA -0.437 54.866 55.300 0.005 0.000 0.971 143 M CB 1.244 33.837 32.600 -0.012 0.000 1.657 143 M HN 0.409 nan 8.290 nan 0.000 0.470 144 V N 1.282 121.189 119.914 -0.012 0.000 2.638 144 V HA 0.589 4.710 4.120 0.002 0.000 0.306 144 V C -0.886 175.134 176.094 -0.125 0.000 1.052 144 V CA -0.192 62.088 62.300 -0.034 0.000 0.885 144 V CB 2.342 34.185 31.823 0.032 0.000 0.999 144 V HN 0.949 nan 8.190 nan 0.000 0.424 145 T N 8.170 122.643 114.554 -0.135 0.000 2.767 145 T HA 0.641 4.992 4.350 0.002 0.000 0.284 145 T C -0.403 174.150 174.700 -0.246 0.000 0.973 145 T CA -0.164 61.833 62.100 -0.172 0.000 0.996 145 T CB 0.838 69.654 68.868 -0.086 0.000 0.927 145 T HN 0.536 nan 8.240 nan 0.000 0.456 146 L N 1.974 122.993 121.223 -0.340 0.000 2.319 146 L HA 0.906 5.247 4.340 0.002 0.000 0.267 146 L C 0.662 177.432 176.870 -0.167 0.000 1.011 146 L CA -0.994 53.636 54.840 -0.350 0.000 0.818 146 L CB 1.997 43.730 42.059 -0.542 0.000 1.316 146 L HN 0.750 nan 8.230 nan 0.000 0.432 147 G N -0.565 108.264 108.800 0.048 0.000 2.680 147 G HA2 0.575 4.536 3.960 0.002 0.000 0.290 147 G HA3 0.575 4.536 3.960 0.002 0.000 0.290 147 G C -2.110 173.027 174.900 0.395 0.000 1.355 147 G CA -0.405 44.843 45.100 0.245 0.000 0.903 147 G HN 0.638 nan 8.290 nan 0.000 0.474 148 c N 1.010 119.836 118.600 0.376 0.000 2.516 148 c HA 0.689 5.260 4.570 0.002 0.000 0.338 148 c C -1.089 173.090 174.090 0.149 0.000 1.132 148 c CA -0.747 55.693 56.329 0.185 0.000 1.310 148 c CB 0.183 42.659 42.510 -0.057 0.000 1.898 148 c HN 0.791 nan 8.230 nan 0.000 0.452 149 L N 7.115 128.418 121.223 0.133 0.000 2.287 149 L HA 0.739 5.080 4.340 0.002 0.000 0.287 149 L C -0.636 176.268 176.870 0.056 0.000 1.022 149 L CA 0.081 55.005 54.840 0.141 0.000 0.814 149 L CB 1.599 43.791 42.059 0.220 0.000 1.217 149 L HN 0.537 nan 8.230 nan 0.000 0.420 150 V N 5.702 125.650 119.914 0.057 0.000 2.293 150 V HA 0.457 4.577 4.120 0.002 0.000 0.275 150 V C -0.028 176.147 176.094 0.136 0.000 1.021 150 V CA -0.664 61.641 62.300 0.007 0.000 0.815 150 V CB 0.789 32.589 31.823 -0.040 0.000 1.025 150 V HN 0.748 nan 8.190 nan 0.000 0.448 151 K N 3.180 123.619 120.400 0.066 0.000 2.259 151 K HA 0.650 4.971 4.320 0.002 0.000 0.252 151 K C 0.664 177.332 176.600 0.114 0.000 0.936 151 K CA 0.091 56.453 56.287 0.124 0.000 0.810 151 K CB 1.758 34.348 32.500 0.150 0.000 1.143 151 K HN 0.910 nan 8.250 nan 0.000 0.427 152 G N 3.317 112.170 108.800 0.089 0.000 2.298 152 G HA2 -0.271 3.690 3.960 0.002 0.000 0.287 152 G HA3 -0.271 3.690 3.960 0.002 0.000 0.287 152 G C -0.775 174.187 174.900 0.102 0.000 1.075 152 G CA 0.903 46.034 45.100 0.052 0.000 0.960 152 G HN 0.657 nan 8.290 nan 0.000 0.502 153 Y N -2.015 118.314 120.300 0.048 0.000 2.567 153 Y HA 0.894 5.445 4.550 0.002 0.000 0.333 153 Y C -0.464 175.601 175.900 0.274 0.000 1.106 153 Y CA -3.097 55.007 58.100 0.007 0.000 1.157 153 Y CB 1.573 39.840 38.460 -0.322 0.000 1.277 153 Y HN 0.535 nan 8.280 nan 0.000 0.490 154 F N 3.013 123.130 119.950 0.278 0.000 2.652 154 F HA 0.562 5.090 4.527 0.002 0.000 0.320 154 F C -3.108 172.956 175.800 0.440 0.000 1.115 154 F CA -1.830 56.378 58.000 0.346 0.000 1.053 154 F CB 2.128 41.242 39.000 0.190 0.000 1.297 154 F HN 0.478 nan 8.300 nan 0.000 0.471 155 P HA 0.278 nan 4.420 nan 0.000 0.310 155 P C -0.995 176.251 177.300 -0.089 0.000 1.309 155 P CA -0.293 62.329 63.100 -0.797 0.000 0.769 155 P CB 1.353 32.505 31.700 -0.913 0.000 1.327 156 E N 0.158 120.179 120.200 -0.298 0.000 2.392 156 E HA 0.259 4.610 4.350 0.002 0.000 0.259 156 E C -1.707 174.849 176.600 -0.074 0.000 1.108 156 E CA -0.872 55.422 56.400 -0.176 0.000 0.916 156 E CB -0.067 29.400 29.700 -0.389 0.000 0.989 156 E HN 0.448 nan 8.360 nan 0.000 0.432 157 P HA 0.378 nan 4.420 nan 0.000 0.295 157 P C -1.037 176.262 177.300 -0.001 0.000 1.303 157 P CA -0.609 62.483 63.100 -0.013 0.000 0.907 157 P CB 1.377 33.051 31.700 -0.043 0.000 1.322 158 V N -3.495 116.350 119.914 -0.116 0.000 2.914 158 V HA 0.845 4.966 4.120 0.002 0.000 0.314 158 V C -0.302 175.707 176.094 -0.141 0.000 1.084 158 V CA -0.761 61.408 62.300 -0.218 0.000 0.963 158 V CB 1.203 32.674 31.823 -0.587 0.000 1.025 158 V HN 0.776 nan 8.190 nan 0.000 0.432 159 T N 0.042 114.520 114.554 -0.127 0.000 2.792 159 T HA 0.783 5.134 4.350 0.002 0.000 0.280 159 T C -0.673 173.952 174.700 -0.124 0.000 0.990 159 T CA -0.635 61.407 62.100 -0.097 0.000 0.960 159 T CB 1.269 70.093 68.868 -0.074 0.000 0.939 159 T HN 0.847 nan 8.240 nan 0.000 0.439 160 V N 4.221 124.067 119.914 -0.112 0.000 2.448 160 V HA 0.760 4.881 4.120 0.002 0.000 0.295 160 V C 0.483 176.491 176.094 -0.142 0.000 1.025 160 V CA -0.616 61.586 62.300 -0.163 0.000 0.859 160 V CB 1.569 33.306 31.823 -0.144 0.000 0.988 160 V HN 1.260 nan 8.190 nan 0.000 0.431 161 T N 0.267 114.691 114.554 -0.216 0.000 2.901 161 T HA 0.723 5.074 4.350 0.002 0.000 0.293 161 T C -1.416 173.122 174.700 -0.271 0.000 1.084 161 T CA -0.761 61.264 62.100 -0.124 0.000 1.008 161 T CB 1.878 70.710 68.868 -0.059 0.000 1.170 161 T HN 0.442 nan 8.240 nan 0.000 0.509 162 W N 0.948 122.233 121.300 -0.026 0.000 2.600 162 W HA 0.547 5.208 4.660 0.002 0.000 0.325 162 W C -0.092 176.420 176.519 -0.012 0.000 1.034 162 W CA -0.351 56.981 57.345 -0.021 0.000 1.226 162 W CB 1.021 30.463 29.460 -0.030 0.000 1.379 162 W HN 0.823 nan 8.180 nan 0.000 0.466 163 N N 1.989 120.805 118.700 0.193 0.000 2.725 163 N HA -0.237 4.504 4.740 0.002 0.000 0.251 163 N C 0.209 175.761 175.510 0.070 0.000 1.031 163 N CA 1.613 54.737 53.050 0.124 0.000 0.720 163 N CB -1.667 36.904 38.487 0.140 0.000 0.930 163 N HN 0.511 nan 8.380 nan 0.000 0.543 164 S N -2.879 112.841 115.700 0.032 0.000 3.521 164 S HA -0.155 4.316 4.470 0.002 0.000 0.328 164 S C 1.419 176.032 174.600 0.021 0.000 1.165 164 S CA 1.828 60.034 58.200 0.010 0.000 0.941 164 S CB -1.538 61.667 63.200 0.008 0.000 0.951 164 S HN 1.670 nan 8.310 nan 0.000 0.539 165 G N -0.914 107.912 108.800 0.044 0.000 2.213 165 G HA2 -0.324 3.637 3.960 0.002 0.000 0.236 165 G HA3 -0.324 3.637 3.960 0.002 0.000 0.236 165 G C 0.892 175.822 174.900 0.049 0.000 0.991 165 G CA 0.668 45.795 45.100 0.044 0.000 0.629 165 G HN 0.794 nan 8.290 nan 0.000 0.517 166 S N -0.397 115.336 115.700 0.055 0.000 2.368 166 S HA 0.070 4.541 4.470 0.002 0.000 0.225 166 S C 0.944 175.572 174.600 0.047 0.000 1.030 166 S CA 0.968 59.195 58.200 0.046 0.000 0.999 166 S CB -0.039 63.190 63.200 0.049 0.000 0.844 166 S HN 0.341 nan 8.310 nan 0.000 0.459 167 L N 2.370 123.639 121.223 0.077 0.000 2.312 167 L HA 0.256 4.597 4.340 0.002 0.000 0.287 167 L C 1.105 178.002 176.870 0.044 0.000 1.091 167 L CA -0.011 54.860 54.840 0.051 0.000 0.846 167 L CB 0.758 42.859 42.059 0.069 0.000 1.219 167 L HN 0.197 nan 8.230 nan 0.000 0.439 168 S N -0.155 115.545 115.700 -0.001 0.000 2.599 168 S HA 0.299 4.770 4.470 0.002 0.000 0.236 168 S C 1.079 175.639 174.600 -0.066 0.000 1.077 168 S CA 0.270 58.462 58.200 -0.014 0.000 0.906 168 S CB -0.184 63.011 63.200 -0.007 0.000 0.804 168 S HN 0.520 nan 8.310 nan 0.000 0.497 169 S N 0.766 116.420 115.700 -0.076 0.000 2.548 169 S HA 0.539 5.010 4.470 0.002 0.000 0.277 169 S C 1.172 175.675 174.600 -0.161 0.000 1.315 169 S CA -0.149 57.989 58.200 -0.104 0.000 1.050 169 S CB -0.491 62.664 63.200 -0.075 0.000 0.918 169 S HN 1.690 nan 8.310 nan 0.000 0.497 170 G N 0.750 109.423 108.800 -0.212 0.000 2.148 170 G HA2 -0.114 3.847 3.960 0.002 0.000 0.254 170 G HA3 -0.114 3.847 3.960 0.002 0.000 0.254 170 G C 0.088 174.750 174.900 -0.398 0.000 0.981 170 G CA 0.196 45.128 45.100 -0.280 0.000 0.670 170 G HN 1.340 nan 8.290 nan 0.000 0.528 171 V N 1.859 121.536 119.914 -0.395 0.000 2.427 171 V HA 0.599 4.720 4.120 0.002 0.000 0.286 171 V C -0.030 175.798 176.094 -0.442 0.000 1.034 171 V CA -0.846 61.240 62.300 -0.356 0.000 0.893 171 V CB 1.611 33.340 31.823 -0.156 0.000 0.982 171 V HN 0.339 nan 8.190 nan 0.000 0.452 172 H N 2.168 121.145 119.070 -0.154 0.000 2.800 172 H HA 0.420 4.977 4.556 0.002 0.000 0.322 172 H C -0.487 174.593 175.328 -0.414 0.000 0.979 172 H CA -0.380 55.466 56.048 -0.337 0.000 1.277 172 H CB 1.909 31.425 29.762 -0.411 0.000 1.484 172 H HN 0.555 nan 8.280 nan 0.000 0.512 173 T N 5.161 119.565 114.554 -0.250 0.000 2.756 173 T HA 0.331 4.682 4.350 0.002 0.000 0.290 173 T C 0.184 174.727 174.700 -0.262 0.000 0.985 173 T CA -0.508 61.516 62.100 -0.128 0.000 0.955 173 T CB 0.122 69.001 68.868 0.018 0.000 0.930 173 T HN 0.170 nan 8.240 nan 0.000 0.451 174 F N 3.524 123.539 119.950 0.108 0.000 2.384 174 F HA 0.414 4.942 4.527 0.002 0.000 0.338 174 F C -1.766 174.081 175.800 0.079 0.000 1.103 174 F CA -2.624 55.425 58.000 0.081 0.000 1.157 174 F CB 0.041 39.083 39.000 0.070 0.000 1.167 174 F HN 0.320 nan 8.300 nan 0.000 0.529 175 P HA 0.093 nan 4.420 nan 0.000 0.266 175 P C -0.781 176.630 177.300 0.186 0.000 1.195 175 P CA -0.122 63.076 63.100 0.162 0.000 0.768 175 P CB 0.474 32.256 31.700 0.136 0.000 0.838 176 A N 2.742 125.664 122.820 0.171 0.000 2.407 176 A HA 0.467 4.788 4.320 0.002 0.000 0.248 176 A C 0.108 177.817 177.584 0.209 0.000 1.082 176 A CA -0.192 51.968 52.037 0.205 0.000 0.785 176 A CB -0.045 19.083 19.000 0.212 0.000 1.020 176 A HN 0.458 nan 8.150 nan 0.000 0.489 177 V N 0.406 120.430 119.914 0.184 0.000 2.769 177 V HA 0.717 4.838 4.120 0.002 0.000 0.312 177 V C -0.432 175.701 176.094 0.064 0.000 1.061 177 V CA -1.107 61.266 62.300 0.122 0.000 0.931 177 V CB 1.376 33.234 31.823 0.059 0.000 1.010 177 V HN 0.805 nan 8.190 nan 0.000 0.433 178 L N 4.481 125.687 121.223 -0.029 0.000 2.290 178 L HA 0.588 4.929 4.340 0.002 0.000 0.284 178 L C 0.074 176.842 176.870 -0.169 0.000 1.078 178 L CA 0.548 55.251 54.840 -0.228 0.000 0.815 178 L CB 0.949 42.844 42.059 -0.274 0.000 1.162 178 L HN 1.056 nan 8.230 nan 0.000 0.435 179 Q N 2.556 122.242 119.800 -0.190 0.000 2.269 179 Q HA 0.519 4.860 4.340 0.002 0.000 0.263 179 Q C -0.386 175.525 176.000 -0.149 0.000 0.983 179 Q CA -0.548 55.175 55.803 -0.134 0.000 0.777 179 Q CB 1.342 30.032 28.738 -0.079 0.000 1.273 179 Q HN 0.523 nan 8.270 nan 0.000 0.440 180 S N 2.833 118.446 115.700 -0.146 0.000 3.749 180 S HA -0.199 4.272 4.470 0.002 0.000 0.348 180 S C 0.016 174.503 174.600 -0.188 0.000 1.045 180 S CA 1.112 59.227 58.200 -0.142 0.000 1.051 180 S CB -1.467 61.675 63.200 -0.097 0.000 0.898 180 S HN 1.061 nan 8.310 nan 0.000 0.472 181 D N -1.911 118.336 120.400 -0.255 0.000 2.946 181 D HA -0.197 4.444 4.640 0.002 0.000 0.202 181 D C 0.049 176.132 176.300 -0.363 0.000 1.068 181 D CA 1.727 55.530 54.000 -0.330 0.000 1.011 181 D CB -0.907 39.706 40.800 -0.312 0.000 1.105 181 D HN 0.570 nan 8.370 nan 0.000 0.425 182 L N -0.353 120.690 121.223 -0.301 0.000 2.323 182 L HA 0.519 4.860 4.340 0.002 0.000 0.265 182 L C 0.060 176.704 176.870 -0.377 0.000 1.012 182 L CA -1.056 53.634 54.840 -0.250 0.000 0.820 182 L CB 1.142 43.134 42.059 -0.113 0.000 1.334 182 L HN -0.206 nan 8.230 nan 0.000 0.427 183 Y N -0.504 119.596 120.300 -0.333 0.000 2.335 183 Y HA 0.511 5.062 4.550 0.002 0.000 0.323 183 Y C 0.248 175.868 175.900 -0.467 0.000 1.224 183 Y CA -0.275 57.517 58.100 -0.514 0.000 1.241 183 Y CB 1.892 39.791 38.460 -0.935 0.000 1.235 183 Y HN 0.372 nan 8.280 nan 0.000 0.492 184 T N 4.006 118.558 114.554 -0.004 0.000 2.971 184 T HA 0.589 4.940 4.350 0.002 0.000 0.304 184 T C -1.613 173.209 174.700 0.203 0.000 1.038 184 T CA -0.698 61.476 62.100 0.123 0.000 1.007 184 T CB 1.091 70.005 68.868 0.077 0.000 1.055 184 T HN 0.486 nan 8.240 nan 0.000 0.451 185 L N 0.717 122.100 121.223 0.267 0.000 2.415 185 L HA 1.039 5.380 4.340 0.002 0.000 0.256 185 L C -0.492 176.502 176.870 0.206 0.000 1.010 185 L CA -0.846 54.138 54.840 0.239 0.000 0.826 185 L CB 1.851 44.068 42.059 0.263 0.000 1.405 185 L HN 0.649 nan 8.230 nan 0.000 0.410 186 S N 0.100 115.947 115.700 0.246 0.000 2.632 186 S HA 0.932 5.403 4.470 0.002 0.000 0.289 186 S C -0.641 174.214 174.600 0.424 0.000 1.115 186 S CA -0.366 57.994 58.200 0.266 0.000 0.889 186 S CB 1.539 64.846 63.200 0.178 0.000 1.116 186 S HN 1.209 nan 8.310 nan 0.000 0.486 187 S N 0.470 116.416 115.700 0.411 0.000 2.536 187 S HA 0.772 5.243 4.470 0.002 0.000 0.271 187 S C -1.028 173.878 174.600 0.511 0.000 1.134 187 S CA -0.394 58.090 58.200 0.473 0.000 0.897 187 S CB 1.330 64.797 63.200 0.446 0.000 1.094 187 S HN 1.485 nan 8.310 nan 0.000 0.473 188 S N 2.257 118.186 115.700 0.381 0.000 2.566 188 S HA 0.877 5.348 4.470 0.002 0.000 0.298 188 S C -1.079 173.395 174.600 -0.209 0.000 1.083 188 S CA -0.747 57.541 58.200 0.147 0.000 0.978 188 S CB 1.621 64.958 63.200 0.228 0.000 1.073 188 S HN 1.097 nan 8.310 nan 0.000 0.491 189 V N 1.599 121.190 119.914 -0.539 0.000 2.733 189 V HA 0.693 4.814 4.120 0.002 0.000 0.306 189 V C -1.106 174.702 176.094 -0.476 0.000 1.084 189 V CA -0.126 61.734 62.300 -0.735 0.000 0.905 189 V CB 2.233 33.172 31.823 -1.473 0.000 1.010 189 V HN 1.141 nan 8.190 nan 0.000 0.424 190 T N 6.299 120.656 114.554 -0.329 0.000 2.779 190 T HA 0.707 5.058 4.350 0.002 0.000 0.280 190 T C -0.503 174.083 174.700 -0.189 0.000 0.987 190 T CA -0.316 61.655 62.100 -0.216 0.000 0.966 190 T CB 1.275 70.067 68.868 -0.127 0.000 0.933 190 T HN 1.080 nan 8.240 nan 0.000 0.442 191 V N 1.542 121.365 119.914 -0.151 0.000 3.040 191 V HA 0.775 4.896 4.120 0.002 0.000 0.312 191 V C -3.141 172.938 176.094 -0.026 0.000 1.115 191 V CA -3.448 58.800 62.300 -0.087 0.000 0.998 191 V CB 1.745 33.522 31.823 -0.076 0.000 1.042 191 V HN 0.449 nan 8.190 nan 0.000 0.433 192 P HA 0.193 nan 4.420 nan 0.000 0.268 192 P C 0.810 178.147 177.300 0.062 0.000 1.204 192 P CA 0.229 63.342 63.100 0.022 0.000 0.768 192 P CB 0.805 32.516 31.700 0.019 0.000 0.842 193 S N 0.344 116.087 115.700 0.071 0.000 2.595 193 S HA -0.099 4.372 4.470 0.002 0.000 0.235 193 S C 1.411 176.066 174.600 0.093 0.000 0.974 193 S CA 0.857 59.127 58.200 0.117 0.000 0.942 193 S CB -0.992 62.271 63.200 0.106 0.000 0.766 193 S HN 0.508 nan 8.310 nan 0.000 0.536 194 S N 0.153 115.892 115.700 0.064 0.000 2.524 194 S HA 0.056 4.527 4.470 0.002 0.000 0.216 194 S C 1.445 176.075 174.600 0.050 0.000 0.987 194 S CA 0.398 58.623 58.200 0.042 0.000 0.909 194 S CB -0.514 62.703 63.200 0.027 0.000 0.781 194 S HN 0.450 nan 8.310 nan 0.000 0.521 195 T N 0.155 114.760 114.554 0.084 0.000 2.983 195 T HA 0.175 4.526 4.350 0.002 0.000 0.250 195 T C -0.185 174.616 174.700 0.169 0.000 1.037 195 T CA 0.359 62.521 62.100 0.103 0.000 1.142 195 T CB -0.076 68.852 68.868 0.099 0.000 0.876 195 T HN 0.636 nan 8.240 nan 0.000 0.455 196 W N 3.214 124.513 121.300 -0.002 0.000 2.736 196 W HA 0.442 5.103 4.660 0.002 0.000 0.335 196 W C -2.318 174.205 176.519 0.006 0.000 1.059 196 W CA -2.316 55.033 57.345 0.006 0.000 1.226 196 W CB 1.663 31.125 29.460 0.003 0.000 1.416 196 W HN -0.184 nan 8.180 nan 0.000 0.505 197 P HA -0.042 nan 4.420 nan 0.000 0.257 197 P C 1.077 178.100 177.300 -0.462 0.000 1.325 197 P CA 0.832 63.223 63.100 -1.181 0.000 0.850 197 P CB 0.191 31.059 31.700 -1.387 0.000 1.324 198 S N -0.465 115.105 115.700 -0.216 0.000 2.370 198 S HA -0.133 4.338 4.470 0.002 0.000 0.226 198 S C 0.810 175.373 174.600 -0.062 0.000 1.033 198 S CA 0.772 58.906 58.200 -0.110 0.000 1.011 198 S CB -0.693 62.477 63.200 -0.050 0.000 0.852 198 S HN 0.279 nan 8.310 nan 0.000 0.457 199 E N 1.227 121.421 120.200 -0.010 0.000 2.235 199 E HA 0.438 4.789 4.350 0.002 0.000 0.265 199 E C -0.756 175.907 176.600 0.104 0.000 0.940 199 E CA -0.685 55.742 56.400 0.045 0.000 0.819 199 E CB 1.540 31.282 29.700 0.071 0.000 1.206 199 E HN 0.403 nan 8.360 nan 0.000 0.409 200 T N -1.145 113.477 114.554 0.113 0.000 2.832 200 T HA 0.357 4.708 4.350 0.002 0.000 0.296 200 T C -0.039 174.799 174.700 0.230 0.000 0.968 200 T CA -0.745 61.458 62.100 0.170 0.000 1.107 200 T CB 0.563 69.500 68.868 0.116 0.000 0.916 200 T HN 0.098 nan 8.240 nan 0.000 0.517 201 V N 3.595 123.703 119.914 0.324 0.000 2.487 201 V HA 0.570 4.691 4.120 0.002 0.000 0.298 201 V C 0.022 176.298 176.094 0.304 0.000 1.028 201 V CA -0.672 61.812 62.300 0.308 0.000 0.860 201 V CB 1.956 33.939 31.823 0.267 0.000 0.991 201 V HN 1.162 nan 8.190 nan 0.000 0.427 202 T N 3.276 117.989 114.554 0.266 0.000 2.861 202 T HA 0.401 4.752 4.350 0.002 0.000 0.287 202 T C -0.324 174.347 174.700 -0.049 0.000 1.003 202 T CA -0.473 61.702 62.100 0.125 0.000 0.977 202 T CB 1.330 70.234 68.868 0.060 0.000 0.996 202 T HN 0.933 nan 8.240 nan 0.000 0.448 203 c N 2.767 121.153 118.600 -0.356 0.000 2.295 203 c HA 0.740 5.311 4.570 0.002 0.000 0.331 203 c C -0.096 173.721 174.090 -0.455 0.000 1.280 203 c CA -1.231 54.579 56.329 -0.865 0.000 1.746 203 c CB -1.251 40.431 42.510 -1.380 0.000 2.328 203 c HN 0.888 nan 8.230 nan 0.000 0.521 204 N N 1.884 120.343 118.700 -0.403 0.000 2.408 204 N HA 0.649 5.390 4.740 0.002 0.000 0.280 204 N C -1.105 174.259 175.510 -0.244 0.000 1.002 204 N CA -0.547 52.358 53.050 -0.241 0.000 0.907 204 N CB 1.887 40.278 38.487 -0.159 0.000 1.161 204 N HN 0.636 nan 8.380 nan 0.000 0.488 205 V N 0.972 120.768 119.914 -0.196 0.000 2.487 205 V HA 0.797 4.918 4.120 0.002 0.000 0.298 205 V C -0.478 175.536 176.094 -0.135 0.000 1.028 205 V CA -0.818 61.370 62.300 -0.187 0.000 0.860 205 V CB 1.375 33.071 31.823 -0.212 0.000 0.991 205 V HN 0.819 nan 8.190 nan 0.000 0.427 206 A N 3.076 125.824 122.820 -0.119 0.000 2.331 206 A HA 0.736 5.057 4.320 0.002 0.000 0.320 206 A C -0.691 176.868 177.584 -0.041 0.000 1.138 206 A CA -0.480 51.513 52.037 -0.074 0.000 0.790 206 A CB 0.833 19.791 19.000 -0.068 0.000 1.206 206 A HN 1.001 nan 8.150 nan 0.000 0.470 207 H N 4.345 123.329 119.070 -0.143 0.000 2.854 207 H HA 0.276 4.833 4.556 0.002 0.000 0.275 207 H C -2.318 172.958 175.328 -0.086 0.000 1.198 207 H CA -1.893 54.067 56.048 -0.147 0.000 1.489 207 H CB 1.653 31.320 29.762 -0.158 0.000 1.519 207 H HN 0.389 nan 8.280 nan 0.000 0.503 208 P HA -0.197 nan 4.420 nan 0.000 0.216 208 P C 1.436 178.572 177.300 -0.273 0.000 1.154 208 P CA 2.054 65.034 63.100 -0.199 0.000 0.865 208 P CB 0.214 31.827 31.700 -0.145 0.000 0.789 209 A N -0.197 122.343 122.820 -0.466 0.000 1.940 209 A HA -0.187 4.134 4.320 0.002 0.000 0.219 209 A C 2.123 179.549 177.584 -0.264 0.000 1.176 209 A CA 2.374 54.188 52.037 -0.372 0.000 0.631 209 A CB -1.379 17.374 19.000 -0.411 0.000 0.814 209 A HN 0.376 nan 8.150 nan 0.000 0.446 210 S N -2.375 113.132 115.700 -0.321 0.000 2.554 210 S HA 0.307 4.778 4.470 0.002 0.000 0.226 210 S C 0.529 175.110 174.600 -0.031 0.000 0.980 210 S CA 0.716 58.883 58.200 -0.056 0.000 0.939 210 S CB -0.231 63.055 63.200 0.144 0.000 0.832 210 S HN 0.757 nan 8.310 nan 0.000 0.486 211 S N 0.951 116.604 115.700 -0.078 0.000 3.581 211 S HA -0.136 4.335 4.470 0.002 0.000 0.354 211 S C 0.155 174.743 174.600 -0.019 0.000 1.059 211 S CA 1.027 59.200 58.200 -0.046 0.000 1.060 211 S CB -2.336 60.847 63.200 -0.029 0.000 0.908 211 S HN 0.779 nan 8.310 nan 0.000 0.475 212 T N 2.226 116.778 114.554 -0.003 0.000 2.837 212 T HA 0.515 4.866 4.350 0.002 0.000 0.285 212 T C 0.056 174.750 174.700 -0.010 0.000 0.984 212 T CA -0.325 61.784 62.100 0.014 0.000 1.049 212 T CB 1.263 70.170 68.868 0.065 0.000 0.947 212 T HN 0.165 nan 8.240 nan 0.000 0.472 213 K N 2.571 122.957 120.400 -0.023 0.000 2.637 213 K HA 0.559 4.880 4.320 0.002 0.000 0.248 213 K C -1.613 174.959 176.600 -0.046 0.000 0.971 213 K CA -0.503 55.760 56.287 -0.040 0.000 0.858 213 K CB 1.945 34.423 32.500 -0.036 0.000 1.170 213 K HN 0.328 nan 8.250 nan 0.000 0.443 214 V N 2.453 122.327 119.914 -0.067 0.000 2.735 214 V HA 0.416 4.537 4.120 0.002 0.000 0.310 214 V C -0.829 175.212 176.094 -0.088 0.000 1.061 214 V CA -0.883 61.374 62.300 -0.071 0.000 0.913 214 V CB 2.229 34.001 31.823 -0.085 0.000 1.005 214 V HN 0.661 nan 8.190 nan 0.000 0.428 215 D N 3.234 123.593 120.400 -0.068 0.000 2.498 215 D HA 0.569 5.210 4.640 0.002 0.000 0.247 215 D C -0.722 175.546 176.300 -0.053 0.000 1.070 215 D CA -0.580 53.377 54.000 -0.071 0.000 0.842 215 D CB 2.266 43.042 40.800 -0.041 0.000 1.361 215 D HN 0.225 nan 8.370 nan 0.000 0.484 216 K N 1.826 122.188 120.400 -0.063 0.000 2.637 216 K HA 0.262 4.583 4.320 0.002 0.000 0.248 216 K C -0.413 176.197 176.600 0.018 0.000 0.971 216 K CA -0.543 55.733 56.287 -0.019 0.000 0.858 216 K CB 2.255 34.737 32.500 -0.030 0.000 1.170 216 K HN 0.239 nan 8.250 nan 0.000 0.443 217 K N 2.384 122.823 120.400 0.065 0.000 2.326 217 K HA 0.299 4.620 4.320 0.002 0.000 0.275 217 K C 0.408 177.113 176.600 0.175 0.000 1.018 217 K CA -0.484 55.878 56.287 0.124 0.000 0.962 217 K CB 0.756 33.329 32.500 0.121 0.000 0.953 217 K HN 0.317 nan 8.250 nan 0.000 0.475 218 I N 4.382 125.108 120.570 0.261 0.000 2.281 218 I HA 0.049 4.220 4.170 0.002 0.000 0.293 218 I C 0.194 176.595 176.117 0.473 0.000 1.085 218 I CA -0.423 61.057 61.300 0.300 0.000 1.257 218 I CB 0.035 38.157 38.000 0.204 0.000 1.430 218 I HN 0.275 nan 8.210 nan 0.000 0.489 219 V N 5.876 125.996 119.914 0.345 0.000 2.427 219 V HA 0.612 4.733 4.120 0.002 0.000 0.286 219 V C -2.331 173.968 176.094 0.341 0.000 1.034 219 V CA -2.167 60.315 62.300 0.303 0.000 0.893 219 V CB 0.989 32.908 31.823 0.159 0.000 0.982 219 V HN 0.452 nan 8.190 nan 0.000 0.452 220 P HA 0.367 nan 4.420 nan 0.000 0.267 220 P C 0.451 177.846 177.300 0.158 0.000 1.195 220 P CA 1.797 65.029 63.100 0.220 0.000 0.773 220 P CB 0.107 31.757 31.700 -0.083 0.000 0.837 221 R N 0.000 120.597 120.500 0.162 0.000 2.786 221 R HA 0.000 4.341 4.340 0.002 0.000 0.208 221 R CA 0.000 56.162 56.100 0.103 0.000 0.921 221 R CB 0.000 30.337 30.300 0.061 0.000 0.687 221 R HN 0.000 nan 8.270 nan 0.000 0.535