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_H 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 RDC 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 0.000 176.538 176.600 -0.104 0.000 1.382 1 E CA 0.000 56.371 56.400 -0.049 0.000 0.976 1 E CB 0.000 29.693 29.700 -0.011 0.000 0.812 2 I N 2.012 122.458 120.570 -0.206 0.000 2.371 2 I HA 0.428 4.599 4.170 0.000 0.000 0.290 2 I C 0.390 176.377 176.117 -0.217 0.000 1.028 2 I CA -0.182 60.899 61.300 -0.366 0.000 1.345 2 I CB 1.324 38.717 38.000 -1.012 0.000 1.407 2 I HN 0.553 nan 8.210 nan 0.000 0.501 3 Q N 6.396 126.134 119.800 -0.104 0.000 2.379 3 Q HA 0.632 4.972 4.340 0.000 0.000 0.278 3 Q C -1.458 174.557 176.000 0.025 0.000 1.068 3 Q CA -0.842 54.955 55.803 -0.010 0.000 0.816 3 Q CB 3.349 32.087 28.738 0.001 0.000 1.387 3 Q HN 0.533 nan 8.270 nan 0.000 0.413 4 L N 2.600 123.859 121.223 0.060 0.000 2.372 4 L HA 0.437 4.777 4.340 0.000 0.000 0.273 4 L C -0.928 175.978 176.870 0.060 0.000 0.989 4 L CA -0.452 54.424 54.840 0.060 0.000 0.841 4 L CB 1.757 43.862 42.059 0.076 0.000 1.225 4 L HN 0.490 nan 8.230 nan 0.000 0.414 5 Q N 3.353 123.172 119.800 0.031 0.000 2.325 5 Q HA 0.425 4.765 4.340 0.000 0.000 0.262 5 Q C -0.917 175.108 176.000 0.042 0.000 0.968 5 Q CA -0.482 55.344 55.803 0.039 0.000 0.877 5 Q CB 2.577 31.326 28.738 0.018 0.000 1.253 5 Q HN 0.515 nan 8.270 nan 0.000 0.448 6 Q N 0.654 120.499 119.800 0.074 0.000 2.193 6 Q HA 0.406 4.746 4.340 0.000 0.000 0.246 6 Q C -0.125 175.925 176.000 0.084 0.000 0.959 6 Q CA -0.656 55.206 55.803 0.097 0.000 0.904 6 Q CB 1.464 30.287 28.738 0.141 0.000 1.238 6 Q HN 0.698 nan 8.270 nan 0.000 0.469 7 S N -0.295 115.463 115.700 0.096 0.000 2.608 7 S HA 0.417 4.887 4.470 0.000 0.000 0.261 7 S C 0.502 175.144 174.600 0.070 0.000 1.314 7 S CA -0.579 57.667 58.200 0.077 0.000 0.992 7 S CB 0.590 63.841 63.200 0.085 0.000 0.935 7 S HN 0.705 nan 8.310 nan 0.000 0.564 8 G N 0.616 109.448 108.800 0.054 0.000 2.651 8 G HA2 0.479 4.439 3.960 0.000 0.000 0.260 8 G HA3 0.479 4.439 3.960 0.000 0.000 0.260 8 G C -2.391 172.537 174.900 0.047 0.000 1.216 8 G CA -1.476 43.652 45.100 0.046 0.000 0.913 8 G HN 0.684 nan 8.290 nan 0.000 0.535 9 P HA 0.162 nan 4.420 nan 0.000 0.267 9 P C -0.753 176.575 177.300 0.046 0.000 1.200 9 P CA 0.295 63.423 63.100 0.046 0.000 0.772 9 P CB 1.120 32.842 31.700 0.035 0.000 0.855 10 E N 1.246 121.481 120.200 0.058 0.000 2.272 10 E HA 0.402 4.752 4.350 0.000 0.000 0.269 10 E C -1.089 175.559 176.600 0.080 0.000 0.877 10 E CA -0.904 55.531 56.400 0.058 0.000 0.755 10 E CB 2.350 32.077 29.700 0.045 0.000 1.192 10 E HN 0.266 nan 8.360 nan 0.000 0.422 11 L N 3.773 125.047 121.223 0.084 0.000 2.316 11 L HA 0.430 4.770 4.340 0.000 0.000 0.280 11 L C -0.969 175.971 176.870 0.117 0.000 1.006 11 L CA -0.822 54.093 54.840 0.125 0.000 0.836 11 L CB 1.127 43.264 42.059 0.130 0.000 1.221 11 L HN 0.349 nan 8.230 nan 0.000 0.418 12 V N 1.742 121.727 119.914 0.118 0.000 3.102 12 V HA 0.680 4.800 4.120 0.000 0.000 0.312 12 V C -0.279 175.865 176.094 0.083 0.000 1.135 12 V CA -1.091 61.258 62.300 0.082 0.000 1.022 12 V CB 1.827 33.676 31.823 0.045 0.000 1.056 12 V HN 0.664 nan 8.190 nan 0.000 0.436 13 K N 1.656 122.084 120.400 0.047 0.000 2.118 13 K HA 0.525 4.845 4.320 0.000 0.000 0.264 13 K C -2.643 173.934 176.600 -0.037 0.000 1.000 13 K CA -1.642 54.658 56.287 0.022 0.000 0.929 13 K CB 1.017 33.526 32.500 0.015 0.000 1.021 13 K HN 0.514 nan 8.250 nan 0.000 0.463 14 P HA -0.031 nan 4.420 nan 0.000 0.268 14 P C 0.526 177.745 177.300 -0.136 0.000 1.205 14 P CA 0.706 63.677 63.100 -0.215 0.000 0.771 14 P CB 0.613 32.072 31.700 -0.401 0.000 0.858 15 G N 0.794 109.517 108.800 -0.127 0.000 2.241 15 G HA2 -0.179 3.781 3.960 0.000 0.000 0.244 15 G HA3 -0.179 3.781 3.960 0.000 0.000 0.244 15 G C 0.536 175.399 174.900 -0.062 0.000 0.998 15 G CA 0.165 45.213 45.100 -0.088 0.000 0.621 15 G HN 0.838 nan 8.290 nan 0.000 0.519 16 A N -0.181 122.607 122.820 -0.054 0.000 2.388 16 A HA 0.940 5.261 4.320 0.000 0.000 0.280 16 A C 0.811 178.373 177.584 -0.037 0.000 1.377 16 A CA 1.003 53.018 52.037 -0.037 0.000 0.863 16 A CB 0.676 19.663 19.000 -0.023 0.000 1.416 16 A HN 2.062 nan 8.150 nan 0.000 0.517 17 S N -2.496 113.188 115.700 -0.027 0.000 2.618 17 S HA 0.710 5.180 4.470 0.000 0.000 0.277 17 S C -1.054 173.533 174.600 -0.021 0.000 1.138 17 S CA -0.298 57.886 58.200 -0.025 0.000 0.844 17 S CB 1.190 64.380 63.200 -0.016 0.000 1.127 17 S HN 1.930 nan 8.310 nan 0.000 0.474 18 V N 0.461 120.352 119.914 -0.038 0.000 3.049 18 V HA 0.751 4.871 4.120 0.000 0.000 0.309 18 V C -1.668 174.357 176.094 -0.114 0.000 1.148 18 V CA -0.789 61.477 62.300 -0.057 0.000 0.990 18 V CB 2.196 33.982 31.823 -0.062 0.000 1.039 18 V HN 1.142 nan 8.190 nan 0.000 0.430 19 K N 3.872 124.186 120.400 -0.144 0.000 2.358 19 K HA 0.749 5.069 4.320 0.000 0.000 0.260 19 K C -1.735 174.771 176.600 -0.157 0.000 0.956 19 K CA -0.510 55.599 56.287 -0.296 0.000 0.834 19 K CB 1.878 34.164 32.500 -0.355 0.000 1.102 19 K HN 0.561 nan 8.250 nan 0.000 0.431 20 V N 3.707 123.510 119.914 -0.185 0.000 2.398 20 V HA 0.291 4.411 4.120 0.000 0.000 0.286 20 V C -0.101 176.060 176.094 0.113 0.000 1.026 20 V CA -0.651 61.628 62.300 -0.035 0.000 0.868 20 V CB 1.393 33.171 31.823 -0.076 0.000 0.982 20 V HN 0.947 nan 8.190 nan 0.000 0.443 21 S N 3.245 119.062 115.700 0.194 0.000 2.651 21 S HA 0.642 5.112 4.470 0.000 0.000 0.291 21 S C -0.475 174.215 174.600 0.151 0.000 1.141 21 S CA -0.719 57.563 58.200 0.136 0.000 1.027 21 S CB 1.716 64.985 63.200 0.116 0.000 1.043 21 S HN 0.920 nan 8.310 nan 0.000 0.530 22 c N 2.912 121.521 118.600 0.015 0.000 2.919 22 c HA 0.573 5.143 4.570 0.000 0.000 0.337 22 c C -0.546 173.480 174.090 -0.106 0.000 1.039 22 c CA -0.601 55.735 56.329 0.012 0.000 1.373 22 c CB -0.488 42.020 42.510 -0.004 0.000 1.843 22 c HN 1.087 nan 8.230 nan 0.000 0.493 23 K N 4.245 124.579 120.400 -0.109 0.000 2.227 23 K HA 0.722 5.042 4.320 0.000 0.000 0.280 23 K C 0.049 176.578 176.600 -0.118 0.000 1.041 23 K CA -0.012 56.172 56.287 -0.171 0.000 0.905 23 K CB 1.130 33.546 32.500 -0.139 0.000 1.068 23 K HN 0.834 nan 8.250 nan 0.000 0.470 24 A N 2.716 125.427 122.820 -0.182 0.000 2.312 24 A HA 0.641 4.961 4.320 0.000 0.000 0.328 24 A C -0.907 176.572 177.584 -0.175 0.000 1.158 24 A CA -0.534 51.457 52.037 -0.077 0.000 0.821 24 A CB 1.026 20.081 19.000 0.091 0.000 1.170 24 A HN 0.819 nan 8.150 nan 0.000 0.490 25 S N -0.472 115.163 115.700 -0.108 0.000 2.547 25 S HA 0.701 5.171 4.470 0.000 0.000 0.270 25 S C 0.267 174.820 174.600 -0.078 0.000 1.150 25 S CA 0.176 58.297 58.200 -0.133 0.000 0.850 25 S CB 1.119 64.263 63.200 -0.094 0.000 1.118 25 S HN 2.640 nan 8.310 nan 0.000 0.461 26 G N 0.162 108.906 108.800 -0.093 0.000 2.176 26 G HA2 -0.064 3.896 3.960 0.000 0.000 0.232 26 G HA3 -0.064 3.896 3.960 0.000 0.000 0.232 26 G C -0.303 174.584 174.900 -0.022 0.000 0.986 26 G CA 0.791 45.854 45.100 -0.062 0.000 0.643 26 G HN 2.189 nan 8.290 nan 0.000 0.522 27 Y N -1.025 119.162 120.300 -0.189 0.000 2.689 27 Y HA 0.688 5.238 4.550 0.000 0.000 0.333 27 Y C -0.078 175.832 175.900 0.016 0.000 1.208 27 Y CA -1.118 56.891 58.100 -0.151 0.000 1.055 27 Y CB 0.448 38.648 38.460 -0.432 0.000 1.304 27 Y HN 0.729 nan 8.280 nan 0.000 0.455 28 S N 1.710 117.468 115.700 0.097 0.000 2.423 28 S HA 0.120 4.591 4.470 0.000 0.000 0.302 28 S C 0.590 175.206 174.600 0.026 0.000 1.143 28 S CA -0.549 57.679 58.200 0.046 0.000 1.080 28 S CB -0.311 62.977 63.200 0.147 0.000 1.081 28 S HN 0.727 nan 8.310 nan 0.000 0.522 29 F N 3.810 123.531 119.950 -0.381 0.000 2.087 29 F HA -0.196 4.332 4.527 0.000 0.000 0.299 29 F C 1.628 177.458 175.800 0.050 0.000 1.100 29 F CA 1.556 59.386 58.000 -0.283 0.000 1.226 29 F CB -0.342 38.511 39.000 -0.245 0.000 0.983 29 F HN 0.617 nan 8.300 nan 0.000 0.479 30 I N 0.515 121.110 120.570 0.043 0.000 2.700 30 I HA -0.249 3.921 4.170 0.000 0.000 0.261 30 I C 1.564 177.666 176.117 -0.024 0.000 1.219 30 I CA 1.435 62.733 61.300 -0.002 0.000 1.463 30 I CB -0.707 37.377 38.000 0.139 0.000 1.092 30 I HN 0.112 nan 8.210 nan 0.000 0.452 31 D N -1.214 119.201 120.400 0.026 0.000 2.333 31 D HA 0.004 4.645 4.640 0.000 0.000 0.208 31 D C -0.160 175.888 176.300 -0.420 0.000 0.984 31 D CA 0.732 54.650 54.000 -0.137 0.000 0.873 31 D CB 0.168 40.927 40.800 -0.068 0.000 0.935 31 D HN 0.242 nan 8.370 nan 0.000 0.521 32 Y N 0.081 120.427 120.300 0.078 0.000 2.570 32 Y HA 0.308 4.858 4.550 0.000 0.000 0.345 32 Y C 0.506 176.390 175.900 -0.028 0.000 1.014 32 Y CA -1.259 56.874 58.100 0.054 0.000 1.063 32 Y CB 1.085 39.623 38.460 0.131 0.000 1.272 32 Y HN -0.343 nan 8.280 nan 0.000 0.477 33 N N 1.478 120.248 118.700 0.117 0.000 2.513 33 N HA 0.315 5.055 4.740 0.000 0.000 0.274 33 N C -1.071 174.485 175.510 0.076 0.000 1.189 33 N CA -0.129 52.940 53.050 0.033 0.000 0.975 33 N CB 0.834 39.259 38.487 -0.103 0.000 1.157 33 N HN 0.387 nan 8.380 nan 0.000 0.465 34 I N 1.972 122.561 120.570 0.032 0.000 2.362 34 I HA 0.211 4.381 4.170 0.000 0.000 0.289 34 I C 0.355 176.452 176.117 -0.034 0.000 0.994 34 I CA -0.362 60.947 61.300 0.015 0.000 1.158 34 I CB 0.596 38.616 38.000 0.034 0.000 1.315 34 I HN 0.291 nan 8.210 nan 0.000 0.451 35 H N 4.341 123.329 119.070 -0.137 0.000 2.567 35 H HA 0.371 4.927 4.556 0.000 0.000 0.345 35 H C -1.308 173.821 175.328 -0.332 0.000 1.169 35 H CA -0.402 55.624 56.048 -0.036 0.000 1.227 35 H CB 2.126 31.946 29.762 0.097 0.000 1.607 35 H HN 0.472 nan 8.280 nan 0.000 0.534 36 W N 0.943 122.270 121.300 0.045 0.000 2.785 36 W HA 0.476 5.136 4.660 0.000 0.000 0.333 36 W C -0.964 175.561 176.519 0.009 0.000 1.062 36 W CA -0.471 56.889 57.345 0.026 0.000 1.233 36 W CB 1.679 31.106 29.460 -0.055 0.000 1.413 36 W HN 0.152 nan 8.180 nan 0.000 0.489 37 V N 2.731 122.884 119.914 0.398 0.000 2.789 37 V HA 0.473 4.593 4.120 0.000 0.000 0.311 37 V C -0.611 175.689 176.094 0.343 0.000 1.073 37 V CA -1.553 60.964 62.300 0.362 0.000 0.921 37 V CB 2.005 34.131 31.823 0.504 0.000 1.009 37 V HN 0.426 nan 8.190 nan 0.000 0.426 38 K N 3.023 123.522 120.400 0.165 0.000 2.221 38 K HA 0.627 4.947 4.320 0.000 0.000 0.258 38 K C -0.926 175.699 176.600 0.041 0.000 0.944 38 K CA -0.576 55.667 56.287 -0.073 0.000 0.823 38 K CB 1.803 34.243 32.500 -0.100 0.000 1.113 38 K HN 0.775 nan 8.250 nan 0.000 0.431 39 Q N 2.675 122.449 119.800 -0.043 0.000 2.320 39 Q HA 0.275 4.615 4.340 0.000 0.000 0.268 39 Q C -1.424 174.576 176.000 -0.001 0.000 1.023 39 Q CA -0.541 55.308 55.803 0.076 0.000 0.744 39 Q CB 1.713 30.578 28.738 0.212 0.000 1.246 39 Q HN 0.629 nan 8.270 nan 0.000 0.462 40 S N 2.533 118.249 115.700 0.026 0.000 2.616 40 S HA 0.167 4.637 4.470 0.000 0.000 0.277 40 S C -0.343 174.319 174.600 0.103 0.000 1.234 40 S CA -0.278 57.883 58.200 -0.065 0.000 1.028 40 S CB 0.370 63.421 63.200 -0.248 0.000 0.988 40 S HN 0.969 nan 8.310 nan 0.000 0.522 41 H N -0.321 118.783 119.070 0.056 0.000 2.580 41 H HA -0.249 4.307 4.556 0.000 0.000 0.316 41 H C 0.935 176.295 175.328 0.053 0.000 1.073 41 H CA -0.012 56.071 56.048 0.058 0.000 1.135 41 H CB -2.309 27.488 29.762 0.058 0.000 1.437 41 H HN 1.174 nan 8.280 nan 0.000 0.404 42 G N -0.879 108.037 108.800 0.192 0.000 2.296 42 G HA2 -0.290 3.670 3.960 0.000 0.000 0.282 42 G HA3 -0.290 3.670 3.960 0.000 0.000 0.282 42 G C 0.570 175.536 174.900 0.110 0.000 1.014 42 G CA 1.873 47.050 45.100 0.128 0.000 0.812 42 G HN 1.140 nan 8.290 nan 0.000 0.508 43 K N -1.158 119.342 120.400 0.167 0.000 2.720 43 K HA 0.736 5.056 4.320 0.000 0.000 0.231 43 K C 1.296 177.981 176.600 0.142 0.000 1.638 43 K CA 1.262 57.614 56.287 0.108 0.000 0.935 43 K CB -0.248 32.250 32.500 -0.002 0.000 1.982 43 K HN 1.259 nan 8.250 nan 0.000 0.400 44 S N 1.167 117.005 115.700 0.230 0.000 2.516 44 S HA 0.538 5.008 4.470 0.000 0.000 0.282 44 S C -0.153 174.554 174.600 0.179 0.000 1.286 44 S CA -0.398 57.921 58.200 0.199 0.000 1.066 44 S CB -0.548 62.800 63.200 0.246 0.000 0.884 44 S HN 0.295 nan 8.310 nan 0.000 0.491 45 L N 5.001 126.326 121.223 0.169 0.000 2.307 45 L HA 0.571 4.911 4.340 0.000 0.000 0.284 45 L C 0.100 177.113 176.870 0.238 0.000 1.023 45 L CA -0.363 54.597 54.840 0.199 0.000 0.810 45 L CB 1.529 43.700 42.059 0.186 0.000 1.231 45 L HN 0.656 nan 8.230 nan 0.000 0.423 46 E N 2.077 122.439 120.200 0.271 0.000 2.256 46 E HA 0.161 4.511 4.350 0.000 0.000 0.268 46 E C -1.700 175.110 176.600 0.350 0.000 0.877 46 E CA -0.737 55.862 56.400 0.333 0.000 0.757 46 E CB 2.546 32.478 29.700 0.387 0.000 1.183 46 E HN 0.423 nan 8.360 nan 0.000 0.418 47 W N 5.064 126.486 121.300 0.204 0.000 2.322 47 W HA 0.297 4.957 4.660 0.000 0.000 0.307 47 W C -0.146 176.456 176.519 0.138 0.000 1.220 47 W CA -0.128 57.323 57.345 0.178 0.000 1.210 47 W CB 0.439 30.012 29.460 0.189 0.000 1.223 47 W HN 0.635 nan 8.180 nan 0.000 0.511 48 I N 4.569 124.781 120.570 -0.598 0.000 2.556 48 I HA 0.358 4.528 4.170 0.000 0.000 0.251 48 I C 1.422 176.938 176.117 -1.001 0.000 1.105 48 I CA 0.979 61.828 61.300 -0.752 0.000 1.436 48 I CB -0.413 37.201 38.000 -0.643 0.000 1.139 48 I HN 0.604 nan 8.210 nan 0.000 0.438 49 G N -0.528 107.354 108.800 -1.530 0.000 2.324 49 G HA2 0.315 4.275 3.960 0.000 0.000 0.293 49 G HA3 0.315 4.275 3.960 0.000 0.000 0.293 49 G C -2.029 172.488 174.900 -0.638 0.000 1.297 49 G CA -0.456 43.751 45.100 -1.489 0.000 0.853 49 G HN 0.124 nan 8.290 nan 0.000 0.535 50 Y N -1.342 118.670 120.300 -0.479 0.000 2.615 50 Y HA 0.884 5.434 4.550 0.000 0.000 0.341 50 Y C -0.250 175.489 175.900 -0.267 0.000 1.089 50 Y CA -1.221 56.663 58.100 -0.360 0.000 1.049 50 Y CB 1.450 39.492 38.460 -0.698 0.000 1.296 50 Y HN 0.890 nan 8.280 nan 0.000 0.470 51 I N 0.544 121.168 120.570 0.089 0.000 4.371 51 I HA 0.622 4.792 4.170 0.000 0.000 0.216 51 I C -2.345 173.866 176.117 0.156 0.000 0.978 51 I CA -2.342 58.996 61.300 0.064 0.000 1.572 51 I CB 2.455 40.507 38.000 0.087 0.000 1.275 51 I HN 0.572 nan 8.210 nan 0.000 0.399 52 P HA 0.130 nan 4.420 nan 0.000 0.247 52 P C 0.556 177.889 177.300 0.056 0.000 1.024 52 P CA 0.170 63.252 63.100 -0.031 0.000 1.158 52 P CB 0.424 31.953 31.700 -0.285 0.000 0.992 53 Y N 1.793 122.078 120.300 -0.025 0.000 2.114 53 Y HA -0.205 4.345 4.550 0.000 0.000 0.284 53 Y C 2.258 178.170 175.900 0.021 0.000 1.143 53 Y CA 2.625 60.726 58.100 0.002 0.000 1.135 53 Y CB -0.574 37.879 38.460 -0.012 0.000 0.980 53 Y HN -0.066 nan 8.280 nan 0.000 0.499 54 S N -1.621 114.122 115.700 0.072 0.000 2.478 54 S HA 0.228 4.698 4.470 0.000 0.000 0.222 54 S C 1.830 176.427 174.600 -0.004 0.000 1.008 54 S CA 0.524 58.728 58.200 0.008 0.000 0.928 54 S CB -0.102 63.163 63.200 0.108 0.000 0.781 54 S HN 0.897 nan 8.310 nan 0.000 0.518 55 G N 0.880 109.695 108.800 0.026 0.000 2.179 55 G HA2 -0.129 3.831 3.960 0.000 0.000 0.260 55 G HA3 -0.129 3.831 3.960 0.000 0.000 0.260 55 G C 0.453 175.377 174.900 0.041 0.000 0.977 55 G CA -0.063 45.060 45.100 0.038 0.000 0.641 55 G HN 1.116 nan 8.290 nan 0.000 0.533 56 G N 0.133 108.957 108.800 0.041 0.000 2.491 56 G HA2 0.608 4.569 3.960 0.000 0.000 0.238 56 G HA3 0.608 4.569 3.960 0.000 0.000 0.238 56 G C 0.363 175.249 174.900 -0.024 0.000 1.277 56 G CA 1.221 46.337 45.100 0.026 0.000 0.851 56 G HN 1.504 nan 8.290 nan 0.000 0.573 57 T N -1.836 112.681 114.554 -0.062 0.000 2.906 57 T HA 0.720 5.070 4.350 0.000 0.000 0.295 57 T C -0.534 173.999 174.700 -0.278 0.000 1.061 57 T CA -0.794 61.170 62.100 -0.228 0.000 1.000 57 T CB 2.306 71.094 68.868 -0.134 0.000 1.103 57 T HN 0.403 nan 8.240 nan 0.000 0.486 58 T N 2.316 116.503 114.554 -0.612 0.000 2.881 58 T HA 0.625 4.976 4.350 0.000 0.000 0.291 58 T C -1.306 173.164 174.700 -0.383 0.000 0.990 58 T CA -0.371 61.500 62.100 -0.381 0.000 0.976 58 T CB 0.378 68.935 68.868 -0.519 0.000 0.970 58 T HN 0.532 nan 8.240 nan 0.000 0.438 59 F N 2.145 122.062 119.950 -0.055 0.000 2.556 59 F HA 0.501 5.029 4.527 0.000 0.000 0.327 59 F C 0.689 176.548 175.800 0.099 0.000 1.059 59 F CA -1.149 56.801 58.000 -0.083 0.000 0.953 59 F CB 1.335 40.310 39.000 -0.041 0.000 1.227 59 F HN 0.352 nan 8.300 nan 0.000 0.478 60 N N 1.899 120.783 118.700 0.307 0.000 2.430 60 N HA 0.014 4.754 4.740 0.000 0.000 0.265 60 N C 0.733 176.462 175.510 0.364 0.000 1.100 60 N CA 0.143 53.464 53.050 0.452 0.000 0.961 60 N CB 1.403 40.209 38.487 0.532 0.000 1.075 60 N HN 0.641 nan 8.380 nan 0.000 0.478 61 Q N 3.501 123.458 119.800 0.261 0.000 2.217 61 Q HA -0.220 4.121 4.340 0.000 0.000 0.209 61 Q C 1.515 177.555 176.000 0.067 0.000 0.988 61 Q CA 1.826 57.714 55.803 0.141 0.000 0.878 61 Q CB -0.022 28.779 28.738 0.106 0.000 0.909 61 Q HN 0.731 nan 8.270 nan 0.000 0.424 62 K N -1.206 119.226 120.400 0.053 0.000 2.211 62 K HA -0.142 4.179 4.320 0.000 0.000 0.204 62 K C 0.459 176.847 176.600 -0.353 0.000 1.047 62 K CA 1.128 57.315 56.287 -0.166 0.000 0.935 62 K CB -0.040 32.311 32.500 -0.248 0.000 0.728 62 K HN 0.249 nan 8.250 nan 0.000 0.452 63 F N 1.148 121.129 119.950 0.052 0.000 2.664 63 F HA 0.211 4.738 4.527 0.000 0.000 0.303 63 F C 0.288 176.007 175.800 -0.135 0.000 1.092 63 F CA -0.418 57.593 58.000 0.018 0.000 1.305 63 F CB 0.448 39.511 39.000 0.106 0.000 1.054 63 F HN -0.323 nan 8.300 nan 0.000 0.565 64 K N 0.813 121.161 120.400 -0.086 0.000 2.447 64 K HA 0.252 4.572 4.320 0.000 0.000 0.281 64 K C 1.218 177.688 176.600 -0.217 0.000 1.031 64 K CA 0.962 57.073 56.287 -0.293 0.000 1.019 64 K CB 0.411 32.791 32.500 -0.199 0.000 0.918 64 K HN 0.428 nan 8.250 nan 0.000 0.476 65 G N 3.295 111.933 108.800 -0.271 0.000 2.383 65 G HA2 -0.381 3.579 3.960 0.000 0.000 0.229 65 G HA3 -0.381 3.579 3.960 0.000 0.000 0.229 65 G C 1.211 176.043 174.900 -0.114 0.000 1.089 65 G CA 0.665 45.664 45.100 -0.168 0.000 0.640 65 G HN 0.543 nan 8.290 nan 0.000 0.510 66 K N 1.765 122.124 120.400 -0.068 0.000 2.062 66 K HA 0.532 4.852 4.320 0.000 0.000 0.205 66 K C 1.231 177.839 176.600 0.014 0.000 1.051 66 K CA 2.051 58.342 56.287 0.007 0.000 0.941 66 K CB -0.377 32.185 32.500 0.102 0.000 0.719 66 K HN 1.313 nan 8.250 nan 0.000 0.440 67 A N -0.333 122.496 122.820 0.016 0.000 2.350 67 A HA 0.635 4.955 4.320 0.000 0.000 0.324 67 A C -1.073 176.520 177.584 0.015 0.000 1.118 67 A CA -0.636 51.413 52.037 0.021 0.000 0.783 67 A CB 1.572 20.623 19.000 0.086 0.000 1.236 67 A HN 0.169 nan 8.150 nan 0.000 0.457 68 T N 2.708 117.289 114.554 0.045 0.000 2.841 68 T HA 0.556 4.906 4.350 0.000 0.000 0.285 68 T C -0.619 174.166 174.700 0.141 0.000 0.991 68 T CA -0.174 61.981 62.100 0.093 0.000 0.966 68 T CB 0.594 69.458 68.868 -0.005 0.000 0.962 68 T HN 0.469 nan 8.240 nan 0.000 0.438 69 L N 3.780 125.125 121.223 0.203 0.000 2.317 69 L HA 0.783 5.123 4.340 0.000 0.000 0.281 69 L C 0.636 177.616 176.870 0.184 0.000 1.024 69 L CA -0.783 54.132 54.840 0.126 0.000 0.810 69 L CB 1.730 43.818 42.059 0.048 0.000 1.240 69 L HN 0.779 nan 8.230 nan 0.000 0.427 70 T N -0.321 114.388 114.554 0.258 0.000 2.812 70 T HA 0.758 5.108 4.350 0.000 0.000 0.294 70 T C -0.997 173.932 174.700 0.382 0.000 1.159 70 T CA -0.825 61.445 62.100 0.283 0.000 1.008 70 T CB 2.265 71.305 68.868 0.286 0.000 1.289 70 T HN 0.349 nan 8.240 nan 0.000 0.514 71 V N 0.082 120.214 119.914 0.363 0.000 3.087 71 V HA 0.665 4.785 4.120 0.000 0.000 0.306 71 V C -1.976 174.340 176.094 0.370 0.000 1.187 71 V CA -0.702 61.836 62.300 0.398 0.000 0.999 71 V CB 2.284 34.326 31.823 0.365 0.000 1.049 71 V HN 1.159 nan 8.190 nan 0.000 0.431 72 D N 3.742 124.351 120.400 0.347 0.000 2.464 72 D HA 0.402 5.042 4.640 0.000 0.000 0.243 72 D C 0.782 177.172 176.300 0.150 0.000 1.104 72 D CA -0.332 53.822 54.000 0.255 0.000 0.883 72 D CB 1.654 42.651 40.800 0.329 0.000 1.050 72 D HN 0.563 nan 8.370 nan 0.000 0.524 73 K N 0.834 121.346 120.400 0.188 0.000 2.063 73 K HA -0.157 4.163 4.320 0.000 0.000 0.208 73 K C 1.940 178.585 176.600 0.075 0.000 1.048 73 K CA 1.558 57.963 56.287 0.198 0.000 0.928 73 K CB -0.014 32.588 32.500 0.170 0.000 0.713 73 K HN 0.433 nan 8.250 nan 0.000 0.442 74 S N 0.875 116.602 115.700 0.047 0.000 2.399 74 S HA -0.132 4.338 4.470 0.000 0.000 0.231 74 S C 1.904 176.482 174.600 -0.038 0.000 1.022 74 S CA 1.528 59.735 58.200 0.012 0.000 0.983 74 S CB -0.290 62.923 63.200 0.022 0.000 0.803 74 S HN 0.300 nan 8.310 nan 0.000 0.480 75 S N -0.294 115.365 115.700 -0.069 0.000 2.554 75 S HA 0.386 4.857 4.470 0.000 0.000 0.226 75 S C 0.464 174.881 174.600 -0.305 0.000 0.980 75 S CA 0.133 58.256 58.200 -0.128 0.000 0.939 75 S CB -0.328 62.838 63.200 -0.058 0.000 0.832 75 S HN 0.434 nan 8.310 nan 0.000 0.486 76 S N 1.131 116.541 115.700 -0.483 0.000 3.559 76 S HA -0.125 4.345 4.470 0.000 0.000 0.369 76 S C -0.066 173.740 174.600 -1.323 0.000 0.987 76 S CA 1.013 58.511 58.200 -1.170 0.000 1.187 76 S CB -2.066 60.702 63.200 -0.720 0.000 0.914 76 S HN 0.799 nan 8.310 nan 0.000 0.480 77 T N 1.263 115.263 114.554 -0.924 0.000 2.861 77 T HA 0.731 5.081 4.350 0.000 0.000 0.287 77 T C -0.016 174.410 174.700 -0.457 0.000 1.003 77 T CA 0.030 61.745 62.100 -0.642 0.000 0.977 77 T CB 1.941 70.479 68.868 -0.550 0.000 0.996 77 T HN 0.531 nan 8.240 nan 0.000 0.448 78 A N 2.631 125.288 122.820 -0.272 0.000 2.325 78 A HA 0.931 5.251 4.320 0.000 0.000 0.333 78 A C -1.240 176.232 177.584 -0.186 0.000 1.155 78 A CA -0.639 51.427 52.037 0.047 0.000 0.814 78 A CB 0.585 19.815 19.000 0.384 0.000 1.206 78 A HN 0.724 nan 8.150 nan 0.000 0.482 79 F N 0.381 120.513 119.950 0.304 0.000 2.576 79 F HA 0.654 5.181 4.527 0.000 0.000 0.313 79 F C -0.009 175.641 175.800 -0.249 0.000 1.078 79 F CA -0.500 57.526 58.000 0.042 0.000 0.921 79 F CB 2.444 41.402 39.000 -0.070 0.000 1.232 79 F HN 0.547 nan 8.300 nan 0.000 0.459 80 M N 3.986 123.281 119.600 -0.508 0.000 2.197 80 M HA 0.442 4.923 4.480 0.000 0.000 0.301 80 M C -1.531 174.449 176.300 -0.534 0.000 0.987 80 M CA -0.237 54.583 55.300 -0.799 0.000 0.921 80 M CB 1.162 32.739 32.600 -1.704 0.000 1.569 80 M HN 0.673 nan 8.290 nan 0.000 0.431 81 H N 4.740 123.653 119.070 -0.261 0.000 2.559 81 H HA 0.802 5.358 4.556 0.000 0.000 0.343 81 H C -1.081 174.128 175.328 -0.199 0.000 1.209 81 H CA -0.549 55.385 56.048 -0.189 0.000 1.287 81 H CB 1.831 31.517 29.762 -0.128 0.000 1.650 81 H HN 0.661 nan 8.280 nan 0.000 0.567 82 L N 0.661 121.842 121.223 -0.069 0.000 2.643 82 L HA 0.239 4.579 4.340 0.000 0.000 0.256 82 L C -0.464 176.319 176.870 -0.145 0.000 0.931 82 L CA -0.669 54.126 54.840 -0.075 0.000 0.895 82 L CB 2.509 44.534 42.059 -0.056 0.000 1.430 82 L HN 0.763 nan 8.230 nan 0.000 0.419 83 T N -2.969 111.496 114.554 -0.148 0.000 2.838 83 T HA 0.550 4.900 4.350 0.000 0.000 0.292 83 T C 0.761 175.335 174.700 -0.211 0.000 1.113 83 T CA -0.636 61.288 62.100 -0.293 0.000 1.008 83 T CB 1.010 69.772 68.868 -0.177 0.000 1.259 83 T HN 0.314 nan 8.240 nan 0.000 0.520 84 F N 0.618 120.582 119.950 0.024 0.000 2.202 84 F HA -0.024 4.503 4.527 0.000 0.000 0.301 84 F C 2.337 178.162 175.800 0.043 0.000 1.082 84 F CA 1.023 59.040 58.000 0.030 0.000 1.313 84 F CB -0.530 38.474 39.000 0.007 0.000 1.024 84 F HN 0.538 nan 8.300 nan 0.000 0.495 85 E N -0.001 120.306 120.200 0.179 0.000 2.409 85 E HA -0.144 4.206 4.350 0.000 0.000 0.198 85 E C 1.288 177.969 176.600 0.135 0.000 1.024 85 E CA 0.844 57.319 56.400 0.124 0.000 0.861 85 E CB -0.444 29.303 29.700 0.079 0.000 0.788 85 E HN 0.339 nan 8.360 nan 0.000 0.521 86 D N -0.125 120.365 120.400 0.150 0.000 2.355 86 D HA 0.023 4.663 4.640 0.000 0.000 0.218 86 D C -0.127 176.338 176.300 0.276 0.000 1.004 86 D CA 0.285 54.421 54.000 0.227 0.000 0.880 86 D CB 0.082 40.981 40.800 0.166 0.000 0.911 86 D HN -0.051 nan 8.370 nan 0.000 0.528 87 S N 0.664 116.488 115.700 0.208 0.000 2.498 87 S HA 0.455 4.925 4.470 0.000 0.000 0.281 87 S C 0.356 175.037 174.600 0.135 0.000 1.265 87 S CA -0.232 58.088 58.200 0.200 0.000 1.071 87 S CB 1.025 64.342 63.200 0.195 0.000 0.894 87 S HN 0.362 nan 8.310 nan 0.000 0.491 88 A N 3.232 126.122 122.820 0.116 0.000 2.410 88 A HA 0.601 4.922 4.320 0.000 0.000 0.300 88 A C -1.574 175.940 177.584 -0.117 0.000 1.077 88 A CA -0.720 51.275 52.037 -0.071 0.000 0.610 88 A CB 0.520 19.350 19.000 -0.283 0.000 1.371 88 A HN 0.525 nan 8.150 nan 0.000 0.510 89 V N 0.769 120.533 119.914 -0.251 0.000 2.398 89 V HA 0.560 4.680 4.120 0.000 0.000 0.286 89 V C -1.298 174.508 176.094 -0.479 0.000 1.026 89 V CA -0.180 61.963 62.300 -0.263 0.000 0.868 89 V CB 0.881 32.551 31.823 -0.256 0.000 0.982 89 V HN 0.657 nan 8.190 nan 0.000 0.443 90 Y N 4.002 124.190 120.300 -0.186 0.000 2.377 90 Y HA 0.670 5.220 4.550 0.000 0.000 0.339 90 Y C -0.453 175.393 175.900 -0.089 0.000 1.011 90 Y CA -0.622 57.464 58.100 -0.024 0.000 1.093 90 Y CB 1.640 40.172 38.460 0.119 0.000 1.201 90 Y HN 0.533 nan 8.280 nan 0.000 0.455 91 Y N 1.376 121.932 120.300 0.427 0.000 2.485 91 Y HA 0.582 5.132 4.550 0.000 0.000 0.345 91 Y C -0.006 175.978 175.900 0.140 0.000 0.998 91 Y CA -1.324 56.976 58.100 0.332 0.000 1.059 91 Y CB 1.516 40.248 38.460 0.454 0.000 1.234 91 Y HN 0.735 nan 8.280 nan 0.000 0.461 92 c N 0.676 119.257 118.600 -0.031 0.000 2.397 92 c HA 1.037 5.607 4.570 0.000 0.000 0.343 92 c C -0.157 173.768 174.090 -0.275 0.000 1.188 92 c CA -0.702 55.212 56.329 -0.691 0.000 1.992 92 c CB 0.494 42.261 42.510 -1.238 0.000 2.358 92 c HN 1.061 nan 8.230 nan 0.000 0.518 93 A N 2.394 124.990 122.820 -0.373 0.000 2.604 93 A HA 0.842 5.162 4.320 0.000 0.000 0.295 93 A C -0.878 176.570 177.584 -0.228 0.000 1.067 93 A CA -0.504 51.310 52.037 -0.373 0.000 0.683 93 A CB 1.322 19.816 19.000 -0.843 0.000 1.281 93 A HN 1.303 nan 8.150 nan 0.000 0.407 94 N N -0.365 118.235 118.700 -0.167 0.000 2.619 94 N HA 0.588 5.328 4.740 0.000 0.000 0.294 94 N C -0.891 174.558 175.510 -0.100 0.000 1.279 94 N CA -0.252 52.772 53.050 -0.043 0.000 0.867 94 N CB 0.912 39.394 38.487 -0.007 0.000 1.329 94 N HN 0.450 nan 8.380 nan 0.000 0.557 95 D N -2.078 118.318 120.400 -0.007 0.000 2.772 95 D HA 0.054 4.694 4.640 0.000 0.000 0.272 95 D C -0.880 175.390 176.300 -0.050 0.000 1.314 95 D CA -0.427 53.545 54.000 -0.047 0.000 0.835 95 D CB -1.030 39.766 40.800 -0.007 0.000 1.080 95 D HN 0.547 nan 8.370 nan 0.000 0.482 96 Y N 1.837 121.909 120.300 -0.380 0.000 2.480 96 Y HA 0.222 4.772 4.550 0.000 0.000 0.341 96 Y C 0.497 176.202 175.900 -0.324 0.000 1.031 96 Y CA -0.290 57.330 58.100 -0.800 0.000 1.295 96 Y CB 0.412 38.169 38.460 -1.171 0.000 1.162 96 Y HN -0.032 nan 8.280 nan 0.000 0.523 97 D N 4.344 124.362 120.400 -0.637 0.000 2.706 97 D HA -0.174 4.467 4.640 0.000 0.000 0.230 97 D C 0.405 176.611 176.300 -0.156 0.000 1.184 97 D CA 2.039 55.813 54.000 -0.376 0.000 0.628 97 D CB -0.982 39.526 40.800 -0.487 0.000 1.019 97 D HN 1.204 nan 8.370 nan 0.000 0.415 98 G N -2.934 105.776 108.800 -0.149 0.000 2.348 98 G HA2 0.148 4.108 3.960 0.000 0.000 0.199 98 G HA3 0.148 4.108 3.960 0.000 0.000 0.199 98 G C -0.490 174.305 174.900 -0.175 0.000 1.235 98 G CA -0.109 44.899 45.100 -0.152 0.000 1.264 98 G HN 0.941 nan 8.290 nan 0.000 0.543 103 W N 1.679 122.997 121.300 0.029 0.000 2.639 103 W HA 0.719 5.379 4.660 0.000 0.000 0.347 103 W C 0.556 177.105 176.519 0.050 0.000 1.067 103 W CA -0.701 56.641 57.345 -0.005 0.000 1.218 103 W CB 1.592 30.995 29.460 -0.095 0.000 1.393 103 W HN 0.704 nan 8.180 nan 0.000 0.557 104 G N 1.045 110.053 108.800 0.346 0.000 2.580 104 G HA2 0.173 4.133 3.960 0.000 0.000 0.278 104 G HA3 0.173 4.133 3.960 0.000 0.000 0.278 104 G C 0.612 175.715 174.900 0.339 0.000 1.212 104 G CA -0.423 44.833 45.100 0.260 0.000 0.939 104 G HN 0.545 nan 8.290 nan 0.000 0.513 105 Q N -0.205 119.743 119.800 0.246 0.000 2.435 105 Q HA 0.232 4.572 4.340 0.000 0.000 0.207 105 Q C 0.797 176.967 176.000 0.284 0.000 0.956 105 Q CA 1.023 56.967 55.803 0.234 0.000 0.917 105 Q CB -0.236 28.585 28.738 0.138 0.000 0.997 105 Q HN 1.800 nan 8.270 nan 0.000 0.497 106 G N 0.139 109.086 108.800 0.245 0.000 2.712 106 G HA2 -0.121 3.839 3.960 0.000 0.000 0.686 106 G HA3 -0.121 3.839 3.960 0.000 0.000 0.686 106 G C -0.959 173.919 174.900 -0.036 0.000 1.181 106 G CA -0.269 44.771 45.100 -0.099 0.000 0.762 106 G HN 0.187 nan 8.290 nan 0.000 0.641 107 T N 2.023 116.549 114.554 -0.047 0.000 2.840 107 T HA 0.642 4.992 4.350 0.000 0.000 0.287 107 T C 0.261 175.001 174.700 0.067 0.000 0.991 107 T CA -0.157 61.977 62.100 0.057 0.000 0.964 107 T CB 1.542 70.490 68.868 0.133 0.000 0.954 107 T HN 0.775 nan 8.240 nan 0.000 0.438 108 T N 4.026 118.613 114.554 0.055 0.000 2.780 108 T HA 0.498 4.848 4.350 0.000 0.000 0.294 108 T C -0.425 174.348 174.700 0.123 0.000 0.949 108 T CA -0.450 61.694 62.100 0.073 0.000 1.074 108 T CB 0.466 69.362 68.868 0.047 0.000 0.910 108 T HN 0.314 nan 8.240 nan 0.000 0.501 109 L N 3.937 125.270 121.223 0.184 0.000 2.333 109 L HA 0.608 4.948 4.340 0.000 0.000 0.280 109 L C -0.457 176.524 176.870 0.185 0.000 1.004 109 L CA -0.038 54.915 54.840 0.188 0.000 0.820 109 L CB 1.870 44.079 42.059 0.250 0.000 1.247 109 L HN 0.561 nan 8.230 nan 0.000 0.416 110 T N 4.642 119.298 114.554 0.169 0.000 2.815 110 T HA 0.563 4.913 4.350 0.000 0.000 0.289 110 T C -0.813 174.018 174.700 0.219 0.000 1.000 110 T CA -0.374 61.850 62.100 0.208 0.000 0.958 110 T CB 1.338 70.338 68.868 0.220 0.000 0.944 110 T HN 0.327 nan 8.240 nan 0.000 0.442 111 V N 3.265 123.321 119.914 0.236 0.000 2.347 111 V HA 0.804 4.924 4.120 0.000 0.000 0.280 111 V C 0.147 176.447 176.094 0.343 0.000 1.021 111 V CA -0.310 62.116 62.300 0.210 0.000 0.847 111 V CB 1.211 33.103 31.823 0.115 0.000 0.990 111 V HN 0.941 nan 8.190 nan 0.000 0.444 122 A N 2.816 125.420 122.820 -0.360 0.000 2.445 122 A HA 0.564 4.884 4.320 0.000 0.000 0.242 122 A C 0.376 177.716 177.584 -0.407 0.000 1.075 122 A CA -0.208 51.482 52.037 -0.579 0.000 0.777 122 A CB 0.231 18.508 19.000 -1.205 0.000 1.013 122 A HN 0.683 nan 8.150 nan 0.000 0.493 123 K N 0.825 121.130 120.400 -0.159 0.000 2.123 123 K HA 0.542 4.862 4.320 0.000 0.000 0.248 123 K C -0.606 176.133 176.600 0.232 0.000 0.969 123 K CA -0.539 55.783 56.287 0.058 0.000 0.882 123 K CB 0.620 33.148 32.500 0.047 0.000 1.080 123 K HN 0.400 nan 8.250 nan 0.000 0.441 124 T N 2.198 116.934 114.554 0.304 0.000 2.822 124 T HA 0.041 4.391 4.350 0.000 0.000 0.288 124 T C -0.554 174.315 174.700 0.281 0.000 0.991 124 T CA 0.268 62.578 62.100 0.351 0.000 1.176 124 T CB -0.109 68.894 68.868 0.225 0.000 0.951 124 T HN 0.550 nan 8.240 nan 0.000 0.526 125 T N 6.849 121.610 114.554 0.345 0.000 2.881 125 T HA 0.442 4.792 4.350 0.000 0.000 0.291 125 T C -2.550 172.284 174.700 0.224 0.000 0.990 125 T CA -1.276 60.963 62.100 0.232 0.000 0.976 125 T CB 2.008 70.982 68.868 0.177 0.000 0.970 125 T HN 0.308 nan 8.240 nan 0.000 0.438 126 P HA 0.320 nan 4.420 nan 0.000 0.274 126 P C -2.694 174.611 177.300 0.009 0.000 1.231 126 P CA -1.620 61.546 63.100 0.110 0.000 0.790 126 P CB 0.048 31.815 31.700 0.113 0.000 0.951 127 P HA 0.156 nan 4.420 nan 0.000 0.276 127 P C -0.570 176.668 177.300 -0.104 0.000 1.252 127 P CA -0.245 62.822 63.100 -0.055 0.000 0.802 127 P CB 0.673 32.276 31.700 -0.161 0.000 1.035 128 S N 0.218 115.826 115.700 -0.153 0.000 2.437 128 S HA 0.380 4.850 4.470 0.000 0.000 0.305 128 S C -0.147 174.120 174.600 -0.555 0.000 1.109 128 S CA -0.590 57.399 58.200 -0.351 0.000 1.099 128 S CB 0.735 63.721 63.200 -0.357 0.000 1.004 128 S HN 0.186 nan 8.310 nan 0.000 0.475 129 V N 4.701 124.293 119.914 -0.536 0.000 2.370 129 V HA 0.442 4.562 4.120 0.000 0.000 0.283 129 V C -1.342 174.496 176.094 -0.427 0.000 1.023 129 V CA -0.630 61.428 62.300 -0.403 0.000 0.857 129 V CB 0.497 32.187 31.823 -0.221 0.000 0.985 129 V HN 0.771 nan 8.190 nan 0.000 0.443 130 Y N 6.049 126.356 120.300 0.012 0.000 2.364 130 Y HA 0.549 5.099 4.550 0.000 0.000 0.340 130 Y C -2.202 173.718 175.900 0.035 0.000 0.975 130 Y CA -3.243 54.872 58.100 0.025 0.000 1.089 130 Y CB 1.974 40.453 38.460 0.032 0.000 1.192 130 Y HN 0.424 nan 8.280 nan 0.000 0.454 131 P HA 0.272 nan 4.420 nan 0.000 0.279 131 P C -0.997 176.392 177.300 0.149 0.000 1.239 131 P CA -0.189 63.004 63.100 0.155 0.000 0.789 131 P CB 1.557 33.343 31.700 0.143 0.000 0.933 132 L N 2.520 123.824 121.223 0.136 0.000 2.318 132 L HA 0.629 4.969 4.340 0.000 0.000 0.277 132 L C 0.337 177.233 176.870 0.043 0.000 1.008 132 L CA -0.691 54.205 54.840 0.092 0.000 0.846 132 L CB 1.438 43.554 42.059 0.094 0.000 1.220 132 L HN 0.379 nan 8.230 nan 0.000 0.423 133 A N 5.270 128.121 122.820 0.053 0.000 2.337 133 A HA 0.901 5.221 4.320 0.000 0.000 0.329 133 A C -2.428 175.187 177.584 0.051 0.000 1.146 133 A CA -1.469 50.592 52.037 0.040 0.000 0.800 133 A CB 0.883 19.992 19.000 0.181 0.000 1.220 133 A HN 0.441 nan 8.150 nan 0.000 0.472 134 P HA 0.118 nan 4.420 nan 0.000 0.268 134 P C 0.534 177.890 177.300 0.094 0.000 1.205 134 P CA 0.259 63.392 63.100 0.056 0.000 0.771 134 P CB 0.516 32.251 31.700 0.058 0.000 0.858 135 G N 1.407 110.244 108.800 0.063 0.000 2.401 135 G HA2 0.225 4.185 3.960 0.000 0.000 0.288 135 G HA3 0.225 4.185 3.960 0.000 0.000 0.288 135 G C 1.223 176.166 174.900 0.070 0.000 0.917 135 G CA 0.695 45.830 45.100 0.059 0.000 1.610 135 G HN 0.938 nan 8.290 nan 0.000 0.439 136 S N -0.075 115.678 115.700 0.088 0.000 1.794 136 S HA 0.082 4.552 4.470 0.000 0.000 0.226 136 S C 1.191 175.856 174.600 0.108 0.000 0.924 136 S CA 2.067 60.316 58.200 0.083 0.000 1.546 136 S CB -1.357 61.874 63.200 0.051 0.000 2.033 136 S HN 2.689 nan 8.310 nan 0.000 0.543 137 A N -0.923 121.962 122.820 0.107 0.000 2.572 137 A HA 0.831 5.151 4.320 0.000 0.000 0.303 137 A C -0.470 177.168 177.584 0.089 0.000 1.059 137 A CA 0.610 52.722 52.037 0.124 0.000 0.788 137 A CB 0.060 19.113 19.000 0.089 0.000 1.282 137 A HN 2.226 nan 8.150 nan 0.000 0.397 138 A N 2.173 125.047 122.820 0.091 0.000 2.650 138 A HA 0.591 4.912 4.320 0.000 0.000 0.320 138 A C 0.861 178.473 177.584 0.047 0.000 1.466 138 A CA 0.639 52.709 52.037 0.055 0.000 1.099 138 A CB -0.224 18.799 19.000 0.038 0.000 1.136 138 A HN 1.407 nan 8.150 nan 0.000 0.532 139 Q N 0.079 119.902 119.800 0.039 0.000 2.604 139 Q HA -0.304 4.036 4.340 0.000 0.000 0.160 139 Q C 0.670 176.691 176.000 0.035 0.000 1.724 139 Q CA 2.319 58.141 55.803 0.031 0.000 1.083 139 Q CB -1.982 26.771 28.738 0.025 0.000 1.016 139 Q HN 2.490 nan 8.270 nan 0.000 0.939 140 T N 0.615 115.198 114.554 0.048 0.000 0.758 140 T HA 0.072 4.422 4.350 0.000 0.000 0.752 140 T C -0.131 174.595 174.700 0.043 0.000 0.988 140 T CA 0.660 62.789 62.100 0.050 0.000 3.970 140 T CB -1.077 67.813 68.868 0.037 0.000 2.245 140 T HN 0.686 nan 8.240 nan 0.000 0.393 141 N N 0.879 119.611 118.700 0.053 0.000 5.180 141 N HA 0.126 4.866 4.740 0.000 0.000 0.366 141 N C 0.769 176.300 175.510 0.035 0.000 1.572 141 N CA 2.087 55.163 53.050 0.044 0.000 2.673 141 N CB -1.193 37.312 38.487 0.031 0.000 0.511 141 N HN 2.528 nan 8.380 nan 0.000 0.723 142 S N -1.116 114.603 115.700 0.031 0.000 4.152 142 S HA -0.182 4.288 4.470 0.000 0.000 0.266 142 S C -1.198 173.414 174.600 0.021 0.000 1.862 142 S CA 1.074 59.287 58.200 0.022 0.000 4.242 142 S CB -0.932 62.278 63.200 0.017 0.000 0.206 142 S HN 0.710 nan 8.310 nan 0.000 0.454 143 M N 1.685 121.296 119.600 0.018 0.000 2.386 143 M HA 0.716 5.196 4.480 0.000 0.000 0.293 143 M C -0.880 175.423 176.300 0.005 0.000 1.120 143 M CA -0.366 54.938 55.300 0.006 0.000 0.909 143 M CB 1.385 33.980 32.600 -0.008 0.000 1.661 143 M HN 0.573 nan 8.290 nan 0.000 0.452 144 V N 2.536 122.445 119.914 -0.008 0.000 2.680 144 V HA 0.742 4.862 4.120 0.000 0.000 0.309 144 V C -0.710 175.307 176.094 -0.127 0.000 1.052 144 V CA -0.088 62.193 62.300 -0.032 0.000 0.908 144 V CB 2.360 34.207 31.823 0.039 0.000 1.001 144 V HN 0.939 nan 8.190 nan 0.000 0.431 145 T N 7.964 122.434 114.554 -0.141 0.000 2.771 145 T HA 0.651 5.001 4.350 0.000 0.000 0.281 145 T C -0.468 174.077 174.700 -0.257 0.000 0.982 145 T CA -0.202 61.789 62.100 -0.182 0.000 0.978 145 T CB 0.904 69.718 68.868 -0.090 0.000 0.930 145 T HN 0.541 nan 8.240 nan 0.000 0.447 146 L N 1.758 122.770 121.223 -0.352 0.000 2.303 146 L HA 0.945 5.285 4.340 0.000 0.000 0.266 146 L C 0.606 177.369 176.870 -0.178 0.000 1.011 146 L CA -1.033 53.595 54.840 -0.353 0.000 0.818 146 L CB 2.132 43.863 42.059 -0.548 0.000 1.326 146 L HN 0.784 nan 8.230 nan 0.000 0.435 147 G N -0.803 108.027 108.800 0.050 0.000 2.725 147 G HA2 0.566 4.527 3.960 0.000 0.000 0.288 147 G HA3 0.566 4.527 3.960 0.000 0.000 0.288 147 G C -2.190 172.962 174.900 0.421 0.000 1.399 147 G CA -0.421 44.843 45.100 0.274 0.000 0.859 147 G HN 0.644 nan 8.290 nan 0.000 0.479 148 c N 0.564 119.392 118.600 0.379 0.000 2.516 148 c HA 0.695 5.265 4.570 0.000 0.000 0.338 148 c C -1.098 173.083 174.090 0.152 0.000 1.132 148 c CA -0.740 55.696 56.329 0.178 0.000 1.310 148 c CB 0.184 42.654 42.510 -0.067 0.000 1.898 148 c HN 0.804 nan 8.230 nan 0.000 0.452 149 L N 7.016 128.324 121.223 0.143 0.000 2.272 149 L HA 0.725 5.065 4.340 0.000 0.000 0.289 149 L C -0.603 176.324 176.870 0.095 0.000 1.032 149 L CA 0.115 55.050 54.840 0.159 0.000 0.810 149 L CB 1.559 43.752 42.059 0.225 0.000 1.205 149 L HN 0.538 nan 8.230 nan 0.000 0.422 150 V N 5.940 125.908 119.914 0.090 0.000 2.293 150 V HA 0.435 4.555 4.120 0.000 0.000 0.275 150 V C -0.023 176.176 176.094 0.176 0.000 1.021 150 V CA -0.661 61.664 62.300 0.043 0.000 0.815 150 V CB 0.789 32.600 31.823 -0.019 0.000 1.025 150 V HN 0.755 nan 8.190 nan 0.000 0.448 151 K N 3.232 123.706 120.400 0.123 0.000 2.259 151 K HA 0.651 4.971 4.320 0.000 0.000 0.252 151 K C 0.658 177.343 176.600 0.142 0.000 0.936 151 K CA 0.128 56.515 56.287 0.167 0.000 0.810 151 K CB 1.745 34.364 32.500 0.199 0.000 1.143 151 K HN 0.882 nan 8.250 nan 0.000 0.427 152 G N 3.354 112.214 108.800 0.100 0.000 2.298 152 G HA2 -0.269 3.691 3.960 0.000 0.000 0.287 152 G HA3 -0.269 3.691 3.960 0.000 0.000 0.287 152 G C -0.786 174.168 174.900 0.090 0.000 1.075 152 G CA 0.878 46.009 45.100 0.050 0.000 0.960 152 G HN 0.668 nan 8.290 nan 0.000 0.502 153 Y N -2.062 118.262 120.300 0.039 0.000 2.567 153 Y HA 0.896 5.446 4.550 0.000 0.000 0.333 153 Y C -0.436 175.609 175.900 0.242 0.000 1.106 153 Y CA -3.126 54.961 58.100 -0.022 0.000 1.157 153 Y CB 1.553 39.806 38.460 -0.346 0.000 1.277 153 Y HN 0.551 nan 8.280 nan 0.000 0.490 154 F N 2.799 122.885 119.950 0.228 0.000 2.669 154 F HA 0.570 5.097 4.527 0.000 0.000 0.315 154 F C -3.153 172.906 175.800 0.431 0.000 1.109 154 F CA -1.750 56.444 58.000 0.323 0.000 1.028 154 F CB 2.158 41.264 39.000 0.177 0.000 1.287 154 F HN 0.479 nan 8.300 nan 0.000 0.452 155 P HA 0.282 nan 4.420 nan 0.000 0.314 155 P C -1.052 176.188 177.300 -0.100 0.000 1.306 155 P CA -0.320 62.285 63.100 -0.824 0.000 0.782 155 P CB 1.420 32.511 31.700 -1.014 0.000 1.337 156 E N 0.250 120.257 120.200 -0.322 0.000 2.392 156 E HA 0.233 4.583 4.350 0.000 0.000 0.259 156 E C -1.682 174.864 176.600 -0.090 0.000 1.108 156 E CA -0.755 55.537 56.400 -0.180 0.000 0.916 156 E CB -0.076 29.385 29.700 -0.399 0.000 0.989 156 E HN 0.452 nan 8.360 nan 0.000 0.432 157 P HA 0.392 nan 4.420 nan 0.000 0.310 157 P C -1.048 176.243 177.300 -0.014 0.000 1.292 157 P CA -0.598 62.489 63.100 -0.020 0.000 0.861 157 P CB 1.366 33.034 31.700 -0.053 0.000 1.337 158 V N -3.571 116.267 119.914 -0.127 0.000 3.001 158 V HA 0.863 4.984 4.120 0.000 0.000 0.314 158 V C -0.341 175.667 176.094 -0.144 0.000 1.099 158 V CA -0.743 61.428 62.300 -0.215 0.000 0.989 158 V CB 1.182 32.677 31.823 -0.547 0.000 1.040 158 V HN 0.789 nan 8.190 nan 0.000 0.434 159 T N -0.080 114.396 114.554 -0.131 0.000 2.807 159 T HA 0.805 5.155 4.350 0.000 0.000 0.279 159 T C -0.717 173.904 174.700 -0.132 0.000 0.993 159 T CA -0.671 61.366 62.100 -0.104 0.000 0.970 159 T CB 1.393 70.212 68.868 -0.082 0.000 0.950 159 T HN 0.910 nan 8.240 nan 0.000 0.441 160 V N 3.737 123.578 119.914 -0.123 0.000 2.444 160 V HA 0.749 4.869 4.120 0.000 0.000 0.294 160 V C 0.399 176.389 176.094 -0.174 0.000 1.022 160 V CA -0.680 61.508 62.300 -0.187 0.000 0.850 160 V CB 1.534 33.256 31.823 -0.168 0.000 0.992 160 V HN 1.275 nan 8.190 nan 0.000 0.426 161 T N 0.178 114.581 114.554 -0.251 0.000 2.916 161 T HA 0.745 5.095 4.350 0.000 0.000 0.292 161 T C -1.384 173.128 174.700 -0.314 0.000 1.064 161 T CA -0.746 61.263 62.100 -0.151 0.000 1.011 161 T CB 1.931 70.761 68.868 -0.064 0.000 1.152 161 T HN 0.436 nan 8.240 nan 0.000 0.510 162 W N 0.801 122.085 121.300 -0.028 0.000 2.532 162 W HA 0.546 5.207 4.660 0.000 0.000 0.321 162 W C -0.044 176.467 176.519 -0.014 0.000 1.037 162 W CA -0.405 56.927 57.345 -0.023 0.000 1.220 162 W CB 0.936 30.376 29.460 -0.032 0.000 1.361 162 W HN 0.802 nan 8.180 nan 0.000 0.468 163 N N 1.955 120.771 118.700 0.193 0.000 2.725 163 N HA -0.241 4.499 4.740 0.000 0.000 0.251 163 N C 0.186 175.739 175.510 0.071 0.000 1.031 163 N CA 1.626 54.750 53.050 0.123 0.000 0.720 163 N CB -1.606 36.964 38.487 0.139 0.000 0.930 163 N HN 0.522 nan 8.380 nan 0.000 0.543 164 S N -2.807 112.913 115.700 0.034 0.000 3.587 164 S HA -0.151 4.319 4.470 0.000 0.000 0.337 164 S C 1.382 175.995 174.600 0.021 0.000 1.119 164 S CA 1.791 59.997 58.200 0.011 0.000 0.976 164 S CB -1.555 61.650 63.200 0.009 0.000 0.922 164 S HN 1.654 nan 8.310 nan 0.000 0.503 165 G N -0.908 107.919 108.800 0.044 0.000 2.195 165 G HA2 -0.333 3.628 3.960 0.000 0.000 0.246 165 G HA3 -0.333 3.628 3.960 0.000 0.000 0.246 165 G C 0.876 175.805 174.900 0.049 0.000 0.984 165 G CA 0.716 45.843 45.100 0.045 0.000 0.633 165 G HN 0.808 nan 8.290 nan 0.000 0.525 166 S N -0.473 115.260 115.700 0.055 0.000 2.368 166 S HA 0.095 4.565 4.470 0.000 0.000 0.225 166 S C 0.943 175.570 174.600 0.045 0.000 1.030 166 S CA 0.891 59.118 58.200 0.045 0.000 0.999 166 S CB -0.022 63.206 63.200 0.047 0.000 0.844 166 S HN 0.323 nan 8.310 nan 0.000 0.459 167 L N 2.586 123.854 121.223 0.074 0.000 2.334 167 L HA 0.258 4.598 4.340 0.000 0.000 0.286 167 L C 1.149 178.044 176.870 0.042 0.000 1.108 167 L CA -0.010 54.857 54.840 0.045 0.000 0.875 167 L CB 0.566 42.661 42.059 0.059 0.000 1.246 167 L HN 0.205 nan 8.230 nan 0.000 0.439 168 S N -0.373 115.327 115.700 -0.000 0.000 2.564 168 S HA 0.306 4.776 4.470 0.000 0.000 0.231 168 S C 1.072 175.635 174.600 -0.062 0.000 1.067 168 S CA 0.258 58.452 58.200 -0.010 0.000 0.908 168 S CB -0.096 63.101 63.200 -0.005 0.000 0.809 168 S HN 0.513 nan 8.310 nan 0.000 0.491 169 S N 0.624 116.279 115.700 -0.075 0.000 2.584 169 S HA 0.566 5.036 4.470 0.000 0.000 0.273 169 S C 1.143 175.645 174.600 -0.163 0.000 1.311 169 S CA -0.257 57.880 58.200 -0.105 0.000 1.034 169 S CB -0.291 62.863 63.200 -0.076 0.000 0.939 169 S HN 1.627 nan 8.310 nan 0.000 0.513 170 G N 0.255 108.928 108.800 -0.212 0.000 2.143 170 G HA2 -0.108 3.852 3.960 0.000 0.000 0.248 170 G HA3 -0.108 3.852 3.960 0.000 0.000 0.248 170 G C 0.094 174.751 174.900 -0.406 0.000 0.991 170 G CA 0.262 45.194 45.100 -0.279 0.000 0.689 170 G HN 1.302 nan 8.290 nan 0.000 0.522 171 V N 1.781 121.448 119.914 -0.412 0.000 2.472 171 V HA 0.618 4.738 4.120 0.000 0.000 0.290 171 V C -0.041 175.759 176.094 -0.490 0.000 1.037 171 V CA -0.860 61.214 62.300 -0.376 0.000 0.908 171 V CB 1.666 33.393 31.823 -0.160 0.000 0.985 171 V HN 0.349 nan 8.190 nan 0.000 0.454 172 H N 2.048 121.030 119.070 -0.145 0.000 2.727 172 H HA 0.422 4.978 4.556 0.000 0.000 0.330 172 H C -0.566 174.542 175.328 -0.367 0.000 0.986 172 H CA -0.400 55.454 56.048 -0.324 0.000 1.251 172 H CB 1.986 31.486 29.762 -0.436 0.000 1.493 172 H HN 0.543 nan 8.280 nan 0.000 0.515 173 T N 5.112 119.533 114.554 -0.222 0.000 2.772 173 T HA 0.324 4.675 4.350 0.000 0.000 0.288 173 T C 0.185 174.751 174.700 -0.223 0.000 0.994 173 T CA -0.517 61.525 62.100 -0.097 0.000 0.951 173 T CB 0.097 68.979 68.868 0.023 0.000 0.933 173 T HN 0.173 nan 8.240 nan 0.000 0.447 174 F N 3.570 123.588 119.950 0.112 0.000 2.384 174 F HA 0.401 4.928 4.527 0.000 0.000 0.338 174 F C -1.736 174.114 175.800 0.084 0.000 1.103 174 F CA -2.556 55.495 58.000 0.086 0.000 1.157 174 F CB 0.036 39.081 39.000 0.075 0.000 1.167 174 F HN 0.320 nan 8.300 nan 0.000 0.529 175 P HA 0.092 nan 4.420 nan 0.000 0.265 175 P C -0.770 176.645 177.300 0.192 0.000 1.193 175 P CA -0.135 63.065 63.100 0.166 0.000 0.765 175 P CB 0.446 32.229 31.700 0.139 0.000 0.823 176 A N 3.035 125.961 122.820 0.178 0.000 2.445 176 A HA 0.423 4.743 4.320 0.000 0.000 0.242 176 A C 0.224 177.944 177.584 0.226 0.000 1.075 176 A CA -0.111 52.057 52.037 0.220 0.000 0.777 176 A CB -0.171 18.960 19.000 0.218 0.000 1.013 176 A HN 0.471 nan 8.150 nan 0.000 0.493 177 V N 0.599 120.633 119.914 0.200 0.000 2.715 177 V HA 0.732 4.852 4.120 0.000 0.000 0.310 177 V C -0.453 175.683 176.094 0.070 0.000 1.054 177 V CA -1.116 61.265 62.300 0.134 0.000 0.928 177 V CB 1.447 33.316 31.823 0.076 0.000 1.007 177 V HN 0.802 nan 8.190 nan 0.000 0.437 178 L N 4.455 125.663 121.223 -0.026 0.000 2.265 178 L HA 0.578 4.918 4.340 0.000 0.000 0.288 178 L C 0.059 176.832 176.870 -0.161 0.000 1.058 178 L CA 0.471 55.177 54.840 -0.224 0.000 0.809 178 L CB 1.011 42.902 42.059 -0.280 0.000 1.179 178 L HN 1.044 nan 8.230 nan 0.000 0.429 179 Q N 2.801 122.495 119.800 -0.177 0.000 2.275 179 Q HA 0.514 4.854 4.340 0.000 0.000 0.266 179 Q C -0.465 175.449 176.000 -0.144 0.000 1.002 179 Q CA -0.535 55.194 55.803 -0.124 0.000 0.761 179 Q CB 1.317 30.014 28.738 -0.068 0.000 1.255 179 Q HN 0.548 nan 8.270 nan 0.000 0.446 180 S N 2.972 118.582 115.700 -0.149 0.000 3.812 180 S HA -0.163 4.307 4.470 0.000 0.000 0.341 180 S C -0.101 174.376 174.600 -0.204 0.000 1.057 180 S CA 1.028 59.138 58.200 -0.150 0.000 1.015 180 S CB -1.419 61.721 63.200 -0.101 0.000 0.893 180 S HN 1.056 nan 8.310 nan 0.000 0.476 181 D N -1.600 118.632 120.400 -0.280 0.000 3.046 181 D HA -0.200 4.440 4.640 0.000 0.000 0.210 181 D C 0.008 176.092 176.300 -0.359 0.000 1.124 181 D CA 1.665 55.449 54.000 -0.360 0.000 0.986 181 D CB -0.962 39.622 40.800 -0.361 0.000 1.118 181 D HN 0.583 nan 8.370 nan 0.000 0.416 182 L N -0.409 120.629 121.223 -0.308 0.000 2.333 182 L HA 0.493 4.833 4.340 0.000 0.000 0.263 182 L C 0.037 176.673 176.870 -0.391 0.000 1.014 182 L CA -1.079 53.606 54.840 -0.259 0.000 0.820 182 L CB 1.283 43.270 42.059 -0.121 0.000 1.352 182 L HN -0.210 nan 8.230 nan 0.000 0.421 183 Y N -0.298 119.787 120.300 -0.358 0.000 2.335 183 Y HA 0.467 5.017 4.550 0.000 0.000 0.323 183 Y C 0.304 175.917 175.900 -0.478 0.000 1.224 183 Y CA -0.202 57.579 58.100 -0.533 0.000 1.241 183 Y CB 1.763 39.655 38.460 -0.946 0.000 1.235 183 Y HN 0.366 nan 8.280 nan 0.000 0.492 184 T N 4.408 118.967 114.554 0.008 0.000 2.971 184 T HA 0.598 4.948 4.350 0.000 0.000 0.304 184 T C -1.495 173.339 174.700 0.223 0.000 1.038 184 T CA -0.700 61.483 62.100 0.140 0.000 1.007 184 T CB 0.994 69.915 68.868 0.088 0.000 1.055 184 T HN 0.478 nan 8.240 nan 0.000 0.451 185 L N 0.709 122.107 121.223 0.291 0.000 2.409 185 L HA 1.043 5.383 4.340 0.000 0.000 0.255 185 L C -0.470 176.530 176.870 0.218 0.000 1.027 185 L CA -0.899 54.094 54.840 0.255 0.000 0.834 185 L CB 1.840 44.066 42.059 0.278 0.000 1.426 185 L HN 0.630 nan 8.230 nan 0.000 0.411 186 S N -0.052 115.801 115.700 0.254 0.000 2.599 186 S HA 0.915 5.385 4.470 0.000 0.000 0.287 186 S C -0.660 174.193 174.600 0.421 0.000 1.105 186 S CA -0.399 57.963 58.200 0.270 0.000 0.899 186 S CB 1.546 64.853 63.200 0.178 0.000 1.100 186 S HN 1.162 nan 8.310 nan 0.000 0.482 187 S N 0.712 116.653 115.700 0.403 0.000 2.548 187 S HA 0.778 5.248 4.470 0.000 0.000 0.276 187 S C -0.923 173.993 174.600 0.525 0.000 1.129 187 S CA -0.412 58.070 58.200 0.471 0.000 0.931 187 S CB 1.312 64.770 63.200 0.430 0.000 1.068 187 S HN 1.450 nan 8.310 nan 0.000 0.480 188 S N 2.483 118.417 115.700 0.390 0.000 2.566 188 S HA 0.872 5.342 4.470 0.000 0.000 0.298 188 S C -1.004 173.456 174.600 -0.234 0.000 1.083 188 S CA -0.731 57.553 58.200 0.140 0.000 0.978 188 S CB 1.605 64.939 63.200 0.223 0.000 1.073 188 S HN 1.057 nan 8.310 nan 0.000 0.491 189 V N 1.536 121.092 119.914 -0.597 0.000 2.760 189 V HA 0.736 4.856 4.120 0.000 0.000 0.309 189 V C -1.103 174.694 176.094 -0.494 0.000 1.077 189 V CA -0.129 61.699 62.300 -0.788 0.000 0.910 189 V CB 2.282 33.172 31.823 -1.554 0.000 1.008 189 V HN 1.142 nan 8.190 nan 0.000 0.424 190 T N 6.072 120.419 114.554 -0.344 0.000 2.792 190 T HA 0.706 5.056 4.350 0.000 0.000 0.280 190 T C -0.546 174.040 174.700 -0.191 0.000 0.990 190 T CA -0.291 61.675 62.100 -0.223 0.000 0.960 190 T CB 1.307 70.097 68.868 -0.130 0.000 0.939 190 T HN 1.126 nan 8.240 nan 0.000 0.439 191 V N 1.463 121.287 119.914 -0.150 0.000 3.102 191 V HA 0.805 4.925 4.120 0.000 0.000 0.312 191 V C -3.147 172.933 176.094 -0.023 0.000 1.135 191 V CA -3.429 58.820 62.300 -0.084 0.000 1.022 191 V CB 1.749 33.531 31.823 -0.069 0.000 1.056 191 V HN 0.463 nan 8.190 nan 0.000 0.436 192 P HA 0.174 nan 4.420 nan 0.000 0.268 192 P C 0.999 178.337 177.300 0.064 0.000 1.204 192 P CA 0.515 63.630 63.100 0.025 0.000 0.768 192 P CB 0.919 32.632 31.700 0.021 0.000 0.842 193 S N 1.045 116.785 115.700 0.068 0.000 2.442 193 S HA -0.152 4.318 4.470 0.000 0.000 0.236 193 S C 1.542 176.198 174.600 0.092 0.000 1.007 193 S CA 1.404 59.667 58.200 0.105 0.000 0.965 193 S CB -1.190 62.059 63.200 0.082 0.000 0.773 193 S HN 0.492 nan 8.310 nan 0.000 0.504 194 S N 1.069 116.805 115.700 0.061 0.000 2.603 194 S HA 0.015 4.485 4.470 0.000 0.000 0.220 194 S C 1.615 176.243 174.600 0.048 0.000 0.967 194 S CA 0.630 58.855 58.200 0.041 0.000 0.920 194 S CB -0.655 62.561 63.200 0.026 0.000 0.773 194 S HN 0.820 nan 8.310 nan 0.000 0.529 195 T N -3.781 110.823 114.554 0.084 0.000 3.018 195 T HA 0.225 4.575 4.350 0.000 0.000 0.246 195 T C -0.068 174.728 174.700 0.160 0.000 1.026 195 T CA -0.444 61.715 62.100 0.098 0.000 1.081 195 T CB -0.295 68.629 68.868 0.094 0.000 0.970 195 T HN 0.519 nan 8.240 nan 0.000 0.475 196 W N 2.446 123.745 121.300 -0.002 0.000 2.736 196 W HA 0.575 5.235 4.660 0.000 0.000 0.335 196 W C -2.628 173.894 176.519 0.006 0.000 1.059 196 W CA -2.464 54.884 57.345 0.006 0.000 1.226 196 W CB 2.224 31.685 29.460 0.002 0.000 1.416 196 W HN -0.131 nan 8.180 nan 0.000 0.505 197 P HA -0.076 nan 4.420 nan 0.000 0.245 197 P C 1.479 178.478 177.300 -0.502 0.000 1.212 197 P CA 1.265 63.593 63.100 -1.286 0.000 0.774 197 P CB 0.236 31.144 31.700 -1.320 0.000 0.999 198 S N -0.686 114.867 115.700 -0.245 0.000 2.365 198 S HA -0.174 4.296 4.470 0.000 0.000 0.225 198 S C 0.852 175.414 174.600 -0.064 0.000 1.039 198 S CA 1.009 59.136 58.200 -0.122 0.000 1.033 198 S CB -0.887 62.276 63.200 -0.062 0.000 0.887 198 S HN 0.234 nan 8.310 nan 0.000 0.447 199 E N 1.674 121.870 120.200 -0.005 0.000 2.214 199 E HA 0.404 4.755 4.350 0.000 0.000 0.274 199 E C -0.343 176.330 176.600 0.122 0.000 0.977 199 E CA -0.444 55.988 56.400 0.054 0.000 0.827 199 E CB 1.424 31.170 29.700 0.077 0.000 1.130 199 E HN 0.503 nan 8.360 nan 0.000 0.394 200 T N -1.345 113.284 114.554 0.125 0.000 2.907 200 T HA 0.335 4.685 4.350 0.000 0.000 0.298 200 T C -0.032 174.816 174.700 0.245 0.000 1.017 200 T CA -0.721 61.491 62.100 0.186 0.000 1.118 200 T CB 0.625 69.568 68.868 0.125 0.000 0.948 200 T HN 0.106 nan 8.240 nan 0.000 0.531 201 V N 3.283 123.393 119.914 0.326 0.000 2.531 201 V HA 0.577 4.697 4.120 0.000 0.000 0.301 201 V C -0.054 176.217 176.094 0.295 0.000 1.034 201 V CA -0.712 61.766 62.300 0.295 0.000 0.865 201 V CB 2.068 34.023 31.823 0.220 0.000 0.995 201 V HN 1.191 nan 8.190 nan 0.000 0.424 202 T N 3.243 117.957 114.554 0.266 0.000 2.886 202 T HA 0.401 4.751 4.350 0.000 0.000 0.292 202 T C -0.348 174.337 174.700 -0.025 0.000 1.012 202 T CA -0.471 61.708 62.100 0.133 0.000 0.982 202 T CB 1.369 70.276 68.868 0.065 0.000 1.018 202 T HN 0.946 nan 8.240 nan 0.000 0.451 203 c N 2.792 121.196 118.600 -0.325 0.000 2.295 203 c HA 0.722 5.292 4.570 0.000 0.000 0.331 203 c C -0.059 173.765 174.090 -0.443 0.000 1.280 203 c CA -1.221 54.608 56.329 -0.833 0.000 1.746 203 c CB -1.238 40.486 42.510 -1.311 0.000 2.328 203 c HN 0.889 nan 8.230 nan 0.000 0.521 204 N N 2.107 120.569 118.700 -0.396 0.000 2.425 204 N HA 0.608 5.348 4.740 0.000 0.000 0.268 204 N C -0.982 174.379 175.510 -0.248 0.000 0.991 204 N CA -0.493 52.414 53.050 -0.238 0.000 0.931 204 N CB 1.774 40.165 38.487 -0.161 0.000 1.130 204 N HN 0.642 nan 8.380 nan 0.000 0.493 205 V N 1.087 120.880 119.914 -0.201 0.000 2.495 205 V HA 0.829 4.949 4.120 0.000 0.000 0.298 205 V C -0.372 175.640 176.094 -0.136 0.000 1.031 205 V CA -0.781 61.405 62.300 -0.190 0.000 0.871 205 V CB 1.402 33.102 31.823 -0.205 0.000 0.988 205 V HN 0.801 nan 8.190 nan 0.000 0.432 206 A N 2.935 125.681 122.820 -0.123 0.000 2.371 206 A HA 0.719 5.039 4.320 0.000 0.000 0.311 206 A C -0.826 176.730 177.584 -0.047 0.000 1.068 206 A CA -0.494 51.496 52.037 -0.078 0.000 0.744 206 A CB 1.045 20.000 19.000 -0.075 0.000 1.239 206 A HN 0.992 nan 8.150 nan 0.000 0.435 207 H N 4.302 123.287 119.070 -0.142 0.000 2.791 207 H HA 0.279 4.835 4.556 0.000 0.000 0.272 207 H C -2.300 172.977 175.328 -0.085 0.000 1.188 207 H CA -1.894 54.067 56.048 -0.145 0.000 1.436 207 H CB 1.604 31.278 29.762 -0.146 0.000 1.467 207 H HN 0.375 nan 8.280 nan 0.000 0.500 208 P HA -0.219 nan 4.420 nan 0.000 0.216 208 P C 1.473 178.594 177.300 -0.298 0.000 1.157 208 P CA 2.255 65.222 63.100 -0.221 0.000 0.880 208 P CB 0.185 31.786 31.700 -0.165 0.000 0.791 209 A N -0.268 122.252 122.820 -0.500 0.000 1.948 209 A HA -0.219 4.101 4.320 0.000 0.000 0.220 209 A C 2.133 179.567 177.584 -0.249 0.000 1.177 209 A CA 2.567 54.376 52.037 -0.381 0.000 0.636 209 A CB -1.433 17.321 19.000 -0.411 0.000 0.815 209 A HN 0.390 nan 8.150 nan 0.000 0.449 210 S N -2.629 112.898 115.700 -0.289 0.000 2.554 210 S HA 0.317 4.787 4.470 0.000 0.000 0.226 210 S C 0.539 175.127 174.600 -0.019 0.000 0.980 210 S CA 0.755 58.938 58.200 -0.029 0.000 0.939 210 S CB -0.183 63.121 63.200 0.173 0.000 0.832 210 S HN 0.795 nan 8.310 nan 0.000 0.486 211 S N 1.008 116.666 115.700 -0.071 0.000 3.533 211 S HA -0.138 4.332 4.470 0.000 0.000 0.347 211 S C 0.155 174.746 174.600 -0.016 0.000 1.101 211 S CA 1.043 59.217 58.200 -0.044 0.000 1.009 211 S CB -2.348 60.835 63.200 -0.029 0.000 0.916 211 S HN 0.776 nan 8.310 nan 0.000 0.496 212 T N 2.400 116.958 114.554 0.007 0.000 2.845 212 T HA 0.472 4.823 4.350 0.000 0.000 0.288 212 T C 0.098 174.793 174.700 -0.008 0.000 0.980 212 T CA -0.260 61.852 62.100 0.019 0.000 1.071 212 T CB 1.094 70.000 68.868 0.063 0.000 0.941 212 T HN 0.168 nan 8.240 nan 0.000 0.487 213 K N 2.629 123.015 120.400 -0.024 0.000 2.578 213 K HA 0.605 4.925 4.320 0.000 0.000 0.250 213 K C -1.526 175.045 176.600 -0.048 0.000 0.955 213 K CA -0.604 55.657 56.287 -0.042 0.000 0.825 213 K CB 2.102 34.579 32.500 -0.039 0.000 1.151 213 K HN 0.318 nan 8.250 nan 0.000 0.432 214 V N 2.013 121.885 119.914 -0.069 0.000 2.789 214 V HA 0.373 4.493 4.120 0.000 0.000 0.311 214 V C -0.961 175.080 176.094 -0.089 0.000 1.073 214 V CA -0.966 61.291 62.300 -0.072 0.000 0.921 214 V CB 2.340 34.113 31.823 -0.083 0.000 1.009 214 V HN 0.652 nan 8.190 nan 0.000 0.426 215 D N 2.964 123.322 120.400 -0.069 0.000 2.362 215 D HA 0.589 5.229 4.640 0.000 0.000 0.247 215 D C -0.594 175.674 176.300 -0.053 0.000 1.050 215 D CA -0.514 53.444 54.000 -0.070 0.000 0.839 215 D CB 2.006 42.781 40.800 -0.041 0.000 1.283 215 D HN 0.210 nan 8.370 nan 0.000 0.477 216 K N 1.745 122.108 120.400 -0.063 0.000 2.613 216 K HA 0.205 4.525 4.320 0.000 0.000 0.248 216 K C -0.402 176.209 176.600 0.019 0.000 0.959 216 K CA -0.650 55.625 56.287 -0.021 0.000 0.855 216 K CB 1.883 34.363 32.500 -0.035 0.000 1.143 216 K HN 0.437 nan 8.250 nan 0.000 0.437 217 K N 3.116 123.554 120.400 0.064 0.000 2.249 217 K HA 0.315 4.636 4.320 0.000 0.000 0.280 217 K C 0.009 176.712 176.600 0.171 0.000 1.033 217 K CA -0.517 55.843 56.287 0.122 0.000 0.946 217 K CB 0.681 33.252 32.500 0.118 0.000 1.005 217 K HN 0.207 nan 8.250 nan 0.000 0.469 218 I N 5.021 125.740 120.570 0.248 0.000 2.322 218 I HA 0.079 4.249 4.170 0.000 0.000 0.292 218 I C 0.123 176.522 176.117 0.469 0.000 1.060 218 I CA -0.610 60.866 61.300 0.292 0.000 1.309 218 I CB 0.391 38.512 38.000 0.201 0.000 1.415 218 I HN 0.584 nan 8.210 nan 0.000 0.492 219 V N 6.464 126.598 119.914 0.368 0.000 2.581 219 V HA 0.689 4.810 4.120 0.000 0.000 0.303 219 V C -2.299 174.019 176.094 0.374 0.000 1.041 219 V CA -1.972 60.526 62.300 0.331 0.000 0.907 219 V CB 1.432 33.353 31.823 0.164 0.000 0.994 219 V HN 0.531 nan 8.190 nan 0.000 0.442 220 P HA 0.164 nan 4.420 nan 0.000 0.270 220 P C -0.560 176.836 177.300 0.159 0.000 1.227 220 P CA -0.051 63.191 63.100 0.237 0.000 0.788 220 P CB 0.246 31.908 31.700 -0.064 0.000 0.926 221 R N -1.711 118.878 120.500 0.148 0.000 1.245 221 R HA -0.080 4.261 4.340 0.000 0.000 0.421 221 R C 0.936 177.297 176.300 0.101 0.000 1.297 221 R CA 0.712 56.870 56.100 0.097 0.000 0.855 221 R CB -2.249 28.089 30.300 0.064 0.000 2.846 221 R HN 0.754 nan 8.270 nan 0.000 0.507 222 D N 1.745 122.194 120.400 0.082 0.000 2.103 222 D HA 0.126 4.766 4.640 0.000 0.000 0.190 222 D C 1.474 177.804 176.300 0.049 0.000 0.997 222 D CA 3.043 57.083 54.000 0.065 0.000 0.833 222 D CB -0.516 40.312 40.800 0.047 0.000 0.961 222 D HN 1.526 nan 8.370 nan 0.000 0.447 223 C N 0.000 119.322 119.300 0.036 0.000 2.653 223 C HA 0.000 4.460 4.460 0.000 0.000 0.325 223 C CA 0.000 59.032 59.018 0.024 0.000 1.963 223 C CB 0.000 nan 27.740 nan 0.000 2.134 223 C HN 0.000 nan 8.230 nan 0.000 0.568