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 3kym_1_J DATA FIRST_RESID 1 DATA SEQUENCE EVQLLESGGG LVQPGGSLRL ScAASGFTFS IYPMFWVRQA PGKGLEWVSW DATA SEQUENCE IGPSGGITKY ADSVKGRFTI SRDNSKNTLY LQMNSLRAED TATYYcAREG DATA SEQUENCE HNDWYFDLWG RGTLVTVSSA STKGPSVFPL APCSRSTSES TAALGcLVKD DATA SEQUENCE YFPEPVTVSW NSGALTSGVH TFPAVLQSSG LYSLSSVVTV PSSNFGTQTY DATA SEQUENCE TcNVDHKPSN TKVDKTVER 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 0.000 176.642 176.600 0.070 0.000 1.382 1 E CA 0.000 56.426 56.400 0.044 0.000 0.976 1 E CB 0.000 29.721 29.700 0.036 0.000 0.812 2 V N 3.305 123.268 119.914 0.081 0.000 2.427 2 V HA 0.240 4.360 4.120 0.000 0.000 0.268 2 V C -0.019 176.140 176.094 0.109 0.000 1.046 2 V CA 0.109 62.484 62.300 0.124 0.000 0.970 2 V CB 0.755 32.612 31.823 0.057 0.000 1.001 2 V HN 0.437 nan 8.190 nan 0.000 0.476 3 Q N 4.468 124.365 119.800 0.162 0.000 2.418 3 Q HA 0.622 4.962 4.340 0.000 0.000 0.282 3 Q C -1.365 174.720 176.000 0.141 0.000 1.044 3 Q CA -0.617 55.254 55.803 0.113 0.000 0.813 3 Q CB 3.229 32.005 28.738 0.064 0.000 1.428 3 Q HN 0.633 nan 8.270 nan 0.000 0.402 4 L N 2.558 123.834 121.223 0.090 0.000 2.372 4 L HA 0.547 4.887 4.340 0.000 0.000 0.273 4 L C -0.764 176.125 176.870 0.032 0.000 0.989 4 L CA -0.415 54.455 54.840 0.051 0.000 0.841 4 L CB 1.375 43.455 42.059 0.035 0.000 1.225 4 L HN 0.313 nan 8.230 nan 0.000 0.414 5 L N 4.684 125.907 121.223 -0.000 0.000 2.319 5 L HA 0.412 4.753 4.340 0.000 0.000 0.281 5 L C 0.102 176.982 176.870 0.016 0.000 1.005 5 L CA -0.404 54.444 54.840 0.013 0.000 0.828 5 L CB 1.515 43.575 42.059 0.002 0.000 1.227 5 L HN 0.590 nan 8.230 nan 0.000 0.415 6 E N 2.720 122.954 120.200 0.056 0.000 2.250 6 E HA 0.724 5.074 4.350 0.000 0.000 0.265 6 E C -0.677 175.963 176.600 0.068 0.000 1.033 6 E CA -0.637 55.819 56.400 0.094 0.000 0.888 6 E CB 2.197 32.008 29.700 0.184 0.000 1.151 6 E HN 0.424 nan 8.360 nan 0.000 0.412 7 S N -1.723 114.021 115.700 0.074 0.000 2.643 7 S HA 0.572 5.042 4.470 0.000 0.000 0.270 7 S C 0.485 175.110 174.600 0.042 0.000 1.166 7 S CA -0.188 58.039 58.200 0.045 0.000 0.815 7 S CB 1.105 64.323 63.200 0.031 0.000 1.139 7 S HN 1.229 nan 8.310 nan 0.000 0.472 8 G N -0.270 108.543 108.800 0.022 0.000 2.143 8 G HA2 -0.043 3.917 3.960 0.000 0.000 0.249 8 G HA3 -0.043 3.917 3.960 0.000 0.000 0.249 8 G C 0.931 175.823 174.900 -0.013 0.000 0.981 8 G CA 0.551 45.656 45.100 0.008 0.000 0.665 8 G HN 1.525 nan 8.290 nan 0.000 0.528 9 G N -0.280 108.516 108.800 -0.007 0.000 2.522 9 G HA2 0.654 4.614 3.960 0.000 0.000 0.223 9 G HA3 0.654 4.614 3.960 0.000 0.000 0.223 9 G C 1.301 176.196 174.900 -0.009 0.000 1.565 9 G CA 1.712 46.803 45.100 -0.015 0.000 1.053 9 G HN 2.153 nan 8.290 nan 0.000 0.547 10 G N -2.017 106.787 108.800 0.007 0.000 2.610 10 G HA2 0.316 4.276 3.960 0.000 0.000 0.304 10 G HA3 0.316 4.276 3.960 0.000 0.000 0.304 10 G C -0.406 174.513 174.900 0.031 0.000 1.309 10 G CA 0.005 45.114 45.100 0.015 0.000 0.906 10 G HN 1.820 nan 8.290 nan 0.000 0.521 11 L N -0.383 120.865 121.223 0.042 0.000 2.334 11 L HA 0.893 5.233 4.340 0.000 0.000 0.277 11 L C 0.538 177.452 176.870 0.073 0.000 1.075 11 L CA -0.356 54.530 54.840 0.078 0.000 0.804 11 L CB 1.761 43.880 42.059 0.100 0.000 1.174 11 L HN 1.826 nan 8.230 nan 0.000 0.438 12 V N 0.496 120.463 119.914 0.087 0.000 3.159 12 V HA 0.583 4.703 4.120 0.000 0.000 0.308 12 V C -0.709 175.424 176.094 0.064 0.000 1.190 12 V CA -0.865 61.470 62.300 0.059 0.000 1.037 12 V CB 1.652 33.494 31.823 0.032 0.000 1.060 12 V HN 0.893 nan 8.190 nan 0.000 0.437 13 Q N 1.562 121.384 119.800 0.037 0.000 2.235 13 Q HA 0.486 4.826 4.340 0.000 0.000 0.250 13 Q C -2.613 173.395 176.000 0.012 0.000 0.909 13 Q CA -1.720 54.097 55.803 0.023 0.000 0.910 13 Q CB 1.903 30.647 28.738 0.011 0.000 1.223 13 Q HN 0.619 nan 8.270 nan 0.000 0.432 14 P HA 0.062 nan 4.420 nan 0.000 0.268 14 P C 0.594 177.888 177.300 -0.010 0.000 1.204 14 P CA 0.558 63.661 63.100 0.005 0.000 0.768 14 P CB 0.524 32.226 31.700 0.003 0.000 0.842 15 G N 1.590 110.379 108.800 -0.019 0.000 2.234 15 G HA2 -0.208 3.752 3.960 0.000 0.000 0.260 15 G HA3 -0.208 3.752 3.960 0.000 0.000 0.260 15 G C 0.708 175.579 174.900 -0.047 0.000 0.987 15 G CA 0.110 45.187 45.100 -0.038 0.000 0.625 15 G HN 0.887 nan 8.290 nan 0.000 0.532 16 G N -0.381 108.398 108.800 -0.035 0.000 2.479 16 G HA2 0.527 4.487 3.960 0.000 0.000 0.275 16 G HA3 0.527 4.487 3.960 0.000 0.000 0.275 16 G C 0.152 175.019 174.900 -0.055 0.000 1.421 16 G CA 0.937 46.015 45.100 -0.037 0.000 1.059 16 G HN 1.136 nan 8.290 nan 0.000 0.535 17 S N -1.757 113.912 115.700 -0.051 0.000 2.588 17 S HA 0.714 5.184 4.470 0.000 0.000 0.275 17 S C -1.109 173.456 174.600 -0.057 0.000 1.130 17 S CA -0.436 57.724 58.200 -0.067 0.000 0.855 17 S CB 1.780 64.937 63.200 -0.072 0.000 1.116 17 S HN 0.540 nan 8.310 nan 0.000 0.472 18 L N 1.480 122.661 121.223 -0.070 0.000 2.545 18 L HA 0.567 4.907 4.340 0.000 0.000 0.258 18 L C -1.294 175.526 176.870 -0.083 0.000 0.942 18 L CA -0.485 54.313 54.840 -0.069 0.000 0.855 18 L CB 2.020 44.032 42.059 -0.077 0.000 1.374 18 L HN 0.569 nan 8.230 nan 0.000 0.411 19 R N 4.112 124.571 120.500 -0.068 0.000 2.480 19 R HA 0.628 4.968 4.340 0.000 0.000 0.306 19 R C -1.654 174.619 176.300 -0.045 0.000 0.958 19 R CA -0.581 55.484 56.100 -0.058 0.000 0.861 19 R CB 1.453 31.733 30.300 -0.033 0.000 1.171 19 R HN 0.601 nan 8.270 nan 0.000 0.445 20 L N 2.090 123.253 121.223 -0.099 0.000 2.360 20 L HA 0.482 4.822 4.340 0.000 0.000 0.271 20 L C 0.000 176.932 176.870 0.103 0.000 1.057 20 L CA -0.619 54.168 54.840 -0.087 0.000 0.803 20 L CB 1.981 43.815 42.059 -0.375 0.000 1.207 20 L HN 0.635 nan 8.230 nan 0.000 0.445 21 S N 0.125 115.916 115.700 0.151 0.000 2.570 21 S HA 0.481 4.951 4.470 0.000 0.000 0.286 21 S C -1.260 173.444 174.600 0.173 0.000 1.099 21 S CA -0.581 57.696 58.200 0.127 0.000 0.913 21 S CB 2.142 65.381 63.200 0.064 0.000 1.085 21 S HN 0.712 nan 8.310 nan 0.000 0.480 22 c N 2.885 121.504 118.600 0.032 0.000 2.547 22 c HA 0.789 5.359 4.570 0.000 0.000 0.327 22 c C 0.152 174.109 174.090 -0.223 0.000 1.076 22 c CA -0.498 55.799 56.329 -0.053 0.000 1.390 22 c CB -1.220 41.197 42.510 -0.155 0.000 1.918 22 c HN 0.993 nan 8.230 nan 0.000 0.438 23 A N 4.519 127.225 122.820 -0.189 0.000 2.409 23 A HA 0.741 5.061 4.320 0.000 0.000 0.262 23 A C 0.389 177.826 177.584 -0.246 0.000 1.113 23 A CA 0.333 52.214 52.037 -0.260 0.000 0.790 23 A CB 0.431 19.326 19.000 -0.174 0.000 1.046 23 A HN 1.928 nan 8.150 nan 0.000 0.496 24 A N 2.467 125.058 122.820 -0.382 0.000 2.330 24 A HA 0.789 5.109 4.320 0.000 0.000 0.327 24 A C 0.229 177.603 177.584 -0.351 0.000 1.155 24 A CA 0.104 51.954 52.037 -0.311 0.000 0.803 24 A CB 0.877 19.631 19.000 -0.409 0.000 1.208 24 A HN 1.908 nan 8.150 nan 0.000 0.477 25 S N 0.421 115.994 115.700 -0.213 0.000 2.627 25 S HA 0.797 5.267 4.470 0.000 0.000 0.283 25 S C 0.581 175.132 174.600 -0.082 0.000 1.127 25 S CA 0.047 58.132 58.200 -0.192 0.000 0.863 25 S CB 1.350 64.498 63.200 -0.086 0.000 1.121 25 S HN 2.593 nan 8.310 nan 0.000 0.479 26 G N -0.064 108.706 108.800 -0.049 0.000 2.176 26 G HA2 -0.107 3.853 3.960 0.000 0.000 0.253 26 G HA3 -0.107 3.853 3.960 0.000 0.000 0.253 26 G C -0.190 174.840 174.900 0.217 0.000 0.979 26 G CA 0.580 45.742 45.100 0.102 0.000 0.641 26 G HN 1.874 nan 8.290 nan 0.000 0.530 27 F N -2.518 117.435 119.950 0.006 0.000 2.745 27 F HA 0.721 5.248 4.527 0.000 0.000 0.316 27 F C 0.012 175.867 175.800 0.091 0.000 1.155 27 F CA -0.865 57.152 58.000 0.027 0.000 0.937 27 F CB 0.452 39.413 39.000 -0.064 0.000 1.361 27 F HN -0.033 nan 8.300 nan 0.000 0.472 28 T N 2.628 117.361 114.554 0.300 0.000 3.781 28 T HA 0.075 4.425 4.350 0.000 0.000 0.286 28 T C 0.791 175.629 174.700 0.230 0.000 1.277 28 T CA 0.013 62.225 62.100 0.187 0.000 1.136 28 T CB -0.969 68.000 68.868 0.169 0.000 1.202 28 T HN 0.591 nan 8.240 nan 0.000 0.884 29 F N 2.905 122.746 119.950 -0.182 0.000 2.184 29 F HA -0.252 4.275 4.527 0.000 0.000 0.301 29 F C 2.390 178.209 175.800 0.032 0.000 1.076 29 F CA 1.768 59.672 58.000 -0.160 0.000 1.295 29 F CB -0.106 38.680 39.000 -0.356 0.000 1.026 29 F HN 0.527 nan 8.300 nan 0.000 0.494 30 S N -0.354 115.299 115.700 -0.078 0.000 2.515 30 S HA -0.101 4.370 4.470 0.000 0.000 0.231 30 S C 1.892 176.375 174.600 -0.194 0.000 0.987 30 S CA 1.097 59.199 58.200 -0.162 0.000 0.936 30 S CB -0.760 62.422 63.200 -0.031 0.000 0.766 30 S HN 0.583 nan 8.310 nan 0.000 0.528 31 I N -0.791 119.705 120.570 -0.123 0.000 3.462 31 I HA 0.243 4.413 4.170 0.000 0.000 0.290 31 I C -0.210 175.716 176.117 -0.318 0.000 1.236 31 I CA 0.053 61.232 61.300 -0.202 0.000 1.418 31 I CB 0.329 38.198 38.000 -0.218 0.000 1.102 31 I HN 0.248 nan 8.210 nan 0.000 0.441 32 Y N 1.636 121.800 120.300 -0.225 0.000 2.334 32 Y HA 0.332 4.882 4.550 0.000 0.000 0.328 32 Y C -2.217 173.473 175.900 -0.350 0.000 1.130 32 Y CA -2.729 55.238 58.100 -0.222 0.000 1.163 32 Y CB 0.466 38.845 38.460 -0.135 0.000 1.207 32 Y HN -0.088 nan 8.280 nan 0.000 0.471 33 P HA 0.246 nan 4.420 nan 0.000 0.277 33 P C -0.754 176.285 177.300 -0.434 0.000 1.240 33 P CA -0.236 62.609 63.100 -0.426 0.000 0.798 33 P CB 0.771 32.280 31.700 -0.318 0.000 0.979 34 M N 1.495 120.710 119.600 -0.642 0.000 2.644 34 M HA 0.509 4.989 4.480 0.000 0.000 0.304 34 M C -0.806 175.131 176.300 -0.604 0.000 1.215 34 M CA -0.423 54.587 55.300 -0.483 0.000 0.871 34 M CB 1.471 33.878 32.600 -0.321 0.000 1.740 34 M HN 0.234 nan 8.290 nan 0.000 0.464 35 F N -0.487 119.257 119.950 -0.345 0.000 2.611 35 F HA 0.572 5.099 4.527 0.000 0.000 0.324 35 F C -1.179 174.317 175.800 -0.507 0.000 1.061 35 F CA -0.429 57.391 58.000 -0.300 0.000 0.954 35 F CB 1.753 40.487 39.000 -0.443 0.000 1.301 35 F HN 0.481 nan 8.300 nan 0.000 0.482 36 W N 2.104 123.404 121.300 0.001 0.000 2.543 36 W HA 0.695 5.355 4.660 -0.000 0.000 0.318 36 W C -1.493 174.947 176.519 -0.132 0.000 1.002 36 W CA -0.642 56.663 57.345 -0.067 0.000 1.302 36 W CB 1.713 31.127 29.460 -0.077 0.000 1.299 36 W HN 0.139 nan 8.180 nan 0.000 0.424 37 V N 3.866 123.858 119.914 0.130 0.000 2.975 37 V HA 0.700 4.820 4.120 0.000 0.000 0.318 37 V C 0.042 176.281 176.094 0.242 0.000 1.077 37 V CA -1.128 61.242 62.300 0.118 0.000 1.000 37 V CB 1.773 33.631 31.823 0.059 0.000 1.066 37 V HN 0.575 nan 8.190 nan 0.000 0.452 38 R N 1.548 122.109 120.500 0.102 0.000 2.817 38 R HA 0.810 5.150 4.340 0.000 0.000 0.268 38 R C -1.329 174.985 176.300 0.024 0.000 1.027 38 R CA -0.969 55.070 56.100 -0.102 0.000 0.928 38 R CB 2.036 31.856 30.300 -0.801 0.000 1.228 38 R HN 0.638 nan 8.270 nan 0.000 0.469 39 Q N 1.326 121.116 119.800 -0.016 0.000 2.334 39 Q HA 0.480 4.820 4.340 0.000 0.000 0.249 39 Q C -1.653 174.357 176.000 0.016 0.000 0.909 39 Q CA -0.538 55.306 55.803 0.069 0.000 0.823 39 Q CB 2.256 31.118 28.738 0.207 0.000 1.353 39 Q HN 0.875 nan 8.270 nan 0.000 0.433 40 A N 4.657 127.485 122.820 0.014 0.000 2.407 40 A HA 0.560 4.880 4.320 0.000 0.000 0.248 40 A C -2.314 175.302 177.584 0.053 0.000 1.082 40 A CA -1.094 50.960 52.037 0.029 0.000 0.785 40 A CB -0.142 18.881 19.000 0.039 0.000 1.020 40 A HN 0.583 nan 8.150 nan 0.000 0.489 41 P HA 0.182 nan 4.420 nan 0.000 0.261 41 P C 0.898 178.238 177.300 0.066 0.000 1.183 41 P CA 1.914 65.056 63.100 0.070 0.000 0.761 41 P CB 0.323 32.077 31.700 0.089 0.000 0.785 42 G N 1.411 110.246 108.800 0.060 0.000 2.258 42 G HA2 -0.250 3.710 3.960 0.000 0.000 0.274 42 G HA3 -0.250 3.710 3.960 0.000 0.000 0.274 42 G C 0.335 175.265 174.900 0.049 0.000 1.021 42 G CA 0.280 45.412 45.100 0.053 0.000 0.798 42 G HN 0.491 nan 8.290 nan 0.000 0.507 43 K N -0.877 119.554 120.400 0.052 0.000 2.149 43 K HA 0.752 5.072 4.320 0.000 0.000 0.241 43 K C 1.200 177.829 176.600 0.049 0.000 1.083 43 K CA 0.025 56.341 56.287 0.049 0.000 0.885 43 K CB 0.625 33.156 32.500 0.051 0.000 1.374 43 K HN 0.281 nan 8.250 nan 0.000 0.511 44 G N 0.124 108.955 108.800 0.051 0.000 2.494 44 G HA2 0.475 4.435 3.960 0.000 0.000 0.270 44 G HA3 0.475 4.435 3.960 0.000 0.000 0.270 44 G C -0.672 174.274 174.900 0.077 0.000 1.423 44 G CA -0.538 44.595 45.100 0.056 0.000 1.055 44 G HN 0.267 nan 8.290 nan 0.000 0.536 45 L N 0.011 121.292 121.223 0.098 0.000 2.313 45 L HA 0.449 4.789 4.340 0.000 0.000 0.283 45 L C -0.228 176.747 176.870 0.174 0.000 1.013 45 L CA -0.352 54.577 54.840 0.148 0.000 0.816 45 L CB 1.908 44.080 42.059 0.188 0.000 1.236 45 L HN 0.550 nan 8.230 nan 0.000 0.419 46 E N 3.396 123.696 120.200 0.167 0.000 2.186 46 E HA 0.110 4.460 4.350 0.000 0.000 0.255 46 E C -1.193 175.544 176.600 0.229 0.000 0.881 46 E CA -0.802 55.711 56.400 0.188 0.000 0.752 46 E CB 1.151 30.916 29.700 0.108 0.000 1.176 46 E HN 0.490 nan 8.360 nan 0.000 0.421 47 W N 5.631 127.014 121.300 0.139 0.000 2.257 47 W HA 0.072 4.732 4.660 -0.000 0.000 0.337 47 W C -0.408 176.198 176.519 0.144 0.000 1.321 47 W CA 0.199 57.632 57.345 0.146 0.000 1.267 47 W CB 0.762 30.347 29.460 0.208 0.000 1.187 47 W HN 0.359 nan 8.180 nan 0.000 0.565 48 V N 3.545 122.924 119.914 -0.891 0.000 2.948 48 V HA 0.206 4.326 4.120 0.000 0.000 0.234 48 V C 0.320 175.672 176.094 -1.236 0.000 1.205 48 V CA 0.623 62.432 62.300 -0.818 0.000 1.234 48 V CB 0.139 31.747 31.823 -0.357 0.000 1.020 48 V HN 0.542 nan 8.190 nan 0.000 0.491 49 S N -1.868 113.238 115.700 -0.990 0.000 2.661 49 S HA 0.677 5.147 4.470 0.000 0.000 0.285 49 S C -1.986 172.659 174.600 0.076 0.000 1.138 49 S CA -0.467 57.413 58.200 -0.534 0.000 0.855 49 S CB 2.806 65.832 63.200 -0.290 0.000 1.136 49 S HN 0.417 nan 8.310 nan 0.000 0.484 50 W N 1.262 122.524 121.300 -0.064 0.000 3.118 50 W HA 0.807 5.467 4.660 -0.000 0.000 0.328 50 W C -2.296 174.119 176.519 -0.173 0.000 1.239 50 W CA -0.510 56.779 57.345 -0.093 0.000 1.176 50 W CB 0.855 30.379 29.460 0.106 0.000 1.433 50 W HN 0.678 nan 8.180 nan 0.000 0.562 51 I N 3.807 123.552 120.570 -1.375 0.000 2.731 51 I HA 0.539 4.709 4.170 0.000 0.000 0.289 51 I C 0.068 175.279 176.117 -1.510 0.000 1.399 51 I CA -0.565 60.053 61.300 -1.138 0.000 1.048 51 I CB 1.443 39.136 38.000 -0.511 0.000 1.345 51 I HN 0.648 nan 8.210 nan 0.000 0.425 52 G N 5.759 113.814 108.800 -1.242 0.000 2.528 52 G HA2 0.480 4.440 3.960 0.000 0.000 0.289 52 G HA3 0.480 4.440 3.960 0.000 0.000 0.289 52 G C -2.565 172.049 174.900 -0.477 0.000 1.192 52 G CA -1.240 43.376 45.100 -0.806 0.000 0.921 52 G HN 0.427 nan 8.290 nan 0.000 0.512 53 P HA 0.099 nan 4.420 nan 0.000 0.244 53 P C 0.156 177.332 177.300 -0.207 0.000 1.723 53 P CA 0.518 63.446 63.100 -0.286 0.000 1.110 53 P CB 0.123 31.681 31.700 -0.237 0.000 1.972 54 S N 0.131 115.711 115.700 -0.199 0.000 4.575 54 S HA 0.092 4.562 4.470 0.000 0.000 0.051 54 S C 0.907 175.445 174.600 -0.103 0.000 0.854 54 S CA 0.215 58.343 58.200 -0.121 0.000 1.004 54 S CB -1.740 61.405 63.200 -0.092 0.000 0.457 54 S HN 0.672 nan 8.310 nan 0.000 0.794 55 G N 1.663 110.370 108.800 -0.155 0.000 2.528 55 G HA2 0.216 4.176 3.960 0.000 0.000 0.262 55 G HA3 0.216 4.176 3.960 0.000 0.000 0.262 55 G C 1.083 175.931 174.900 -0.086 0.000 1.200 55 G CA 1.665 46.693 45.100 -0.121 0.000 0.951 55 G HN 2.159 nan 8.290 nan 0.000 0.566 56 G N -1.188 107.593 108.800 -0.030 0.000 2.779 56 G HA2 -0.239 3.721 3.960 0.000 0.000 0.230 56 G HA3 -0.239 3.721 3.960 0.000 0.000 0.230 56 G C 0.545 175.462 174.900 0.030 0.000 1.243 56 G CA 1.238 46.338 45.100 -0.000 0.000 0.769 56 G HN 1.767 nan 8.290 nan 0.000 0.516 57 I N 2.327 122.906 120.570 0.015 0.000 2.439 57 I HA 0.519 4.689 4.170 0.000 0.000 0.283 57 I C -0.060 176.123 176.117 0.111 0.000 1.023 57 I CA -0.050 61.313 61.300 0.105 0.000 1.100 57 I CB 2.099 40.203 38.000 0.173 0.000 1.238 57 I HN 0.351 nan 8.210 nan 0.000 0.445 58 T N 2.811 117.492 114.554 0.212 0.000 2.848 58 T HA 0.563 4.913 4.350 0.000 0.000 0.285 58 T C -0.583 174.376 174.700 0.431 0.000 0.995 58 T CA -0.947 61.303 62.100 0.250 0.000 0.970 58 T CB 2.070 71.067 68.868 0.216 0.000 0.976 58 T HN 0.381 nan 8.240 nan 0.000 0.441 59 K N 2.138 122.825 120.400 0.478 0.000 2.185 59 K HA 0.660 4.980 4.320 0.000 0.000 0.240 59 K C -1.340 175.484 176.600 0.372 0.000 0.983 59 K CA -0.931 55.684 56.287 0.547 0.000 0.873 59 K CB 1.800 34.642 32.500 0.569 0.000 1.118 59 K HN 0.691 nan 8.250 nan 0.000 0.441 60 Y N -0.952 119.611 120.300 0.439 0.000 2.609 60 Y HA 0.338 4.888 4.550 0.000 0.000 0.336 60 Y C -0.461 175.588 175.900 0.249 0.000 1.129 60 Y CA -1.219 56.984 58.100 0.171 0.000 1.040 60 Y CB 1.944 40.490 38.460 0.143 0.000 1.310 60 Y HN 0.675 nan 8.280 nan 0.000 0.460 61 A N 0.996 123.859 122.820 0.072 0.000 2.425 61 A HA 0.094 4.414 4.320 0.000 0.000 0.249 61 A C 0.976 178.740 177.584 0.299 0.000 1.084 61 A CA -0.012 52.194 52.037 0.282 0.000 0.781 61 A CB 0.163 19.210 19.000 0.078 0.000 1.019 61 A HN 0.945 nan 8.150 nan 0.000 0.490 62 D N 1.225 121.801 120.400 0.294 0.000 2.144 62 D HA -0.156 4.484 4.640 0.000 0.000 0.199 62 D C 2.173 178.583 176.300 0.183 0.000 0.984 62 D CA 2.008 56.138 54.000 0.217 0.000 0.834 62 D CB 0.071 40.983 40.800 0.186 0.000 0.955 62 D HN 0.677 nan 8.370 nan 0.000 0.465 63 S N -0.715 115.094 115.700 0.181 0.000 2.547 63 S HA -0.047 4.423 4.470 0.000 0.000 0.235 63 S C 1.714 176.451 174.600 0.229 0.000 0.980 63 S CA 0.575 58.878 58.200 0.172 0.000 0.941 63 S CB 0.354 63.645 63.200 0.151 0.000 0.763 63 S HN 0.068 nan 8.310 nan 0.000 0.532 64 V N -0.037 120.031 119.914 0.257 0.000 3.219 64 V HA 0.318 4.438 4.120 0.000 0.000 0.240 64 V C 0.793 177.093 176.094 0.343 0.000 1.222 64 V CA -0.107 62.449 62.300 0.427 0.000 1.181 64 V CB -0.163 31.826 31.823 0.276 0.000 0.941 64 V HN 0.325 nan 8.190 nan 0.000 0.471 65 K N 0.929 121.449 120.400 0.200 0.000 2.438 65 K HA 0.144 4.464 4.320 0.000 0.000 0.270 65 K C 1.131 177.706 176.600 -0.042 0.000 1.095 65 K CA 1.393 57.682 56.287 0.003 0.000 1.174 65 K CB -0.202 32.332 32.500 0.057 0.000 0.830 65 K HN 0.515 nan 8.250 nan 0.000 0.487 66 G N 3.449 112.151 108.800 -0.163 0.000 2.279 66 G HA2 -0.290 3.670 3.960 0.000 0.000 0.223 66 G HA3 -0.290 3.670 3.960 0.000 0.000 0.223 66 G C 1.049 175.867 174.900 -0.137 0.000 1.015 66 G CA 0.309 45.333 45.100 -0.128 0.000 0.621 66 G HN 0.608 nan 8.290 nan 0.000 0.506 67 R N -0.714 119.699 120.500 -0.145 0.000 2.175 67 R HA 0.451 4.791 4.340 0.000 0.000 0.202 67 R C 0.028 176.034 176.300 -0.490 0.000 1.018 67 R CA 0.384 56.254 56.100 -0.383 0.000 1.029 67 R CB 0.090 30.016 30.300 -0.624 0.000 0.959 67 R HN 0.309 nan 8.270 nan 0.000 0.480 68 F N -0.349 119.604 119.950 0.006 0.000 2.458 68 F HA 0.345 4.872 4.527 0.000 0.000 0.336 68 F C -0.123 175.796 175.800 0.198 0.000 1.114 68 F CA -0.747 57.300 58.000 0.078 0.000 0.987 68 F CB 2.203 41.273 39.000 0.117 0.000 1.130 68 F HN -0.315 nan 8.300 nan 0.000 0.458 69 T N 5.153 119.870 114.554 0.270 0.000 2.770 69 T HA 0.415 4.765 4.350 0.000 0.000 0.297 69 T C -0.323 174.503 174.700 0.211 0.000 0.997 69 T CA -0.361 61.887 62.100 0.247 0.000 0.949 69 T CB 0.616 69.546 68.868 0.103 0.000 0.941 69 T HN 0.474 nan 8.240 nan 0.000 0.457 70 I N 3.860 124.577 120.570 0.244 0.000 2.440 70 I HA 0.581 4.751 4.170 0.000 0.000 0.294 70 I C -0.144 176.073 176.117 0.165 0.000 0.995 70 I CA 0.040 61.434 61.300 0.156 0.000 1.306 70 I CB 0.678 38.712 38.000 0.056 0.000 1.407 70 I HN 0.711 nan 8.210 nan 0.000 0.501 71 S N 6.689 122.520 115.700 0.217 0.000 2.556 71 S HA 0.653 5.123 4.470 0.000 0.000 0.271 71 S C -0.984 173.803 174.600 0.311 0.000 1.135 71 S CA -1.135 57.191 58.200 0.210 0.000 0.858 71 S CB 1.856 65.159 63.200 0.173 0.000 1.114 71 S HN 0.819 nan 8.310 nan 0.000 0.468 72 R N 0.134 120.771 120.500 0.229 0.000 2.740 72 R HA 0.729 5.069 4.340 0.000 0.000 0.282 72 R C -1.879 174.587 176.300 0.276 0.000 0.969 72 R CA -0.670 55.589 56.100 0.265 0.000 0.918 72 R CB 1.338 31.740 30.300 0.170 0.000 1.175 72 R HN 0.570 nan 8.270 nan 0.000 0.464 73 D N 1.564 122.150 120.400 0.309 0.000 2.461 73 D HA 0.192 4.832 4.640 0.000 0.000 0.240 73 D C -0.204 176.220 176.300 0.206 0.000 1.094 73 D CA -0.592 53.551 54.000 0.238 0.000 0.868 73 D CB 1.075 42.048 40.800 0.288 0.000 1.062 73 D HN 0.494 nan 8.370 nan 0.000 0.530 74 N N 1.332 120.145 118.700 0.189 0.000 2.381 74 N HA -0.109 4.631 4.740 0.000 0.000 0.182 74 N C 1.408 176.987 175.510 0.116 0.000 1.025 74 N CA 0.515 53.685 53.050 0.199 0.000 0.888 74 N CB 0.239 38.788 38.487 0.102 0.000 0.965 74 N HN 0.348 nan 8.380 nan 0.000 0.438 75 S N 1.361 117.101 115.700 0.066 0.000 2.344 75 S HA -0.048 4.422 4.470 0.000 0.000 0.217 75 S C 1.577 176.175 174.600 -0.003 0.000 1.033 75 S CA 0.940 59.156 58.200 0.028 0.000 1.017 75 S CB -0.209 63.003 63.200 0.021 0.000 0.941 75 S HN 0.330 nan 8.310 nan 0.000 0.430 76 K N 1.062 121.455 120.400 -0.012 0.000 2.504 76 K HA 0.112 4.432 4.320 0.000 0.000 0.195 76 K C -0.149 176.336 176.600 -0.193 0.000 1.036 76 K CA 0.348 56.595 56.287 -0.067 0.000 0.984 76 K CB -0.245 32.242 32.500 -0.022 0.000 0.788 76 K HN 0.200 nan 8.250 nan 0.000 0.488 77 N N 0.781 119.345 118.700 -0.227 0.000 2.741 77 N HA -0.149 4.591 4.740 0.000 0.000 0.251 77 N C -0.283 174.442 175.510 -1.307 0.000 1.112 77 N CA 1.665 54.342 53.050 -0.620 0.000 0.750 77 N CB -1.483 36.731 38.487 -0.456 0.000 1.119 77 N HN 0.547 nan 8.380 nan 0.000 0.561 78 T N -2.451 111.604 114.554 -0.832 0.000 2.952 78 T HA 0.720 5.070 4.350 0.000 0.000 0.286 78 T C -0.237 174.033 174.700 -0.717 0.000 1.024 78 T CA -0.891 60.718 62.100 -0.819 0.000 1.029 78 T CB 2.220 70.745 68.868 -0.571 0.000 1.094 78 T HN 0.169 nan 8.240 nan 0.000 0.515 79 L N 1.723 122.587 121.223 -0.598 0.000 2.381 79 L HA 0.729 5.069 4.340 0.000 0.000 0.268 79 L C -1.921 174.826 176.870 -0.206 0.000 0.997 79 L CA -0.813 53.888 54.840 -0.232 0.000 0.818 79 L CB 1.623 43.670 42.059 -0.020 0.000 1.310 79 L HN 0.827 nan 8.230 nan 0.000 0.416 80 Y N 4.423 124.925 120.300 0.337 0.000 2.524 80 Y HA 0.716 5.266 4.550 0.000 0.000 0.344 80 Y C -0.931 175.050 175.900 0.134 0.000 1.012 80 Y CA -0.917 57.321 58.100 0.229 0.000 1.068 80 Y CB 2.024 40.538 38.460 0.090 0.000 1.249 80 Y HN 0.487 nan 8.280 nan 0.000 0.468 81 L N 2.680 123.878 121.223 -0.043 0.000 2.406 81 L HA 0.471 4.811 4.340 0.000 0.000 0.270 81 L C -1.006 175.781 176.870 -0.138 0.000 0.982 81 L CA -0.695 53.973 54.840 -0.287 0.000 0.843 81 L CB 1.568 43.036 42.059 -0.984 0.000 1.225 81 L HN 0.661 nan 8.230 nan 0.000 0.412 82 Q N 4.587 124.377 119.800 -0.017 0.000 2.307 82 Q HA 0.470 4.810 4.340 0.000 0.000 0.259 82 Q C -1.096 174.911 176.000 0.012 0.000 0.998 82 Q CA 0.562 56.351 55.803 -0.023 0.000 0.923 82 Q CB 0.826 29.549 28.738 -0.024 0.000 1.196 82 Q HN 0.647 nan 8.270 nan 0.000 0.416 83 M N 4.245 123.828 119.600 -0.027 0.000 2.066 83 M HA 0.408 4.888 4.480 0.000 0.000 0.340 83 M C -0.669 175.509 176.300 -0.204 0.000 1.053 83 M CA -0.519 54.764 55.300 -0.029 0.000 0.983 83 M CB 1.073 33.729 32.600 0.093 0.000 1.520 83 M HN 0.534 nan 8.290 nan 0.000 0.428 84 N N 0.753 119.220 118.700 -0.388 0.000 2.459 84 N HA 0.352 5.092 4.740 0.000 0.000 0.288 84 N C -0.352 174.953 175.510 -0.342 0.000 1.186 84 N CA -0.203 52.670 53.050 -0.294 0.000 0.917 84 N CB 1.748 40.089 38.487 -0.242 0.000 1.219 84 N HN 0.637 nan 8.380 nan 0.000 0.525 85 S N 0.173 115.751 115.700 -0.204 0.000 3.292 85 S HA -0.193 4.277 4.470 0.000 0.000 0.360 85 S C 0.199 174.706 174.600 -0.155 0.000 0.930 85 S CA 0.184 58.290 58.200 -0.156 0.000 1.317 85 S CB -1.488 61.624 63.200 -0.146 0.000 0.920 85 S HN 0.368 nan 8.310 nan 0.000 0.540 86 L N 1.363 122.524 121.223 -0.102 0.000 2.380 86 L HA 0.396 4.736 4.340 0.000 0.000 0.273 86 L C 0.911 177.795 176.870 0.023 0.000 1.138 86 L CA 0.116 54.942 54.840 -0.024 0.000 0.832 86 L CB 0.582 42.649 42.059 0.014 0.000 1.124 86 L HN 0.324 nan 8.230 nan 0.000 0.454 87 R N 1.576 122.121 120.500 0.077 0.000 2.562 87 R HA 0.415 4.755 4.340 0.000 0.000 0.298 87 R C 0.889 177.249 176.300 0.100 0.000 0.961 87 R CA -0.123 56.022 56.100 0.075 0.000 0.881 87 R CB 1.712 32.058 30.300 0.077 0.000 1.159 87 R HN 0.760 nan 8.270 nan 0.000 0.450 88 A N 2.189 125.053 122.820 0.074 0.000 1.985 88 A HA -0.319 4.001 4.320 0.000 0.000 0.223 88 A C 1.780 179.424 177.584 0.099 0.000 1.189 88 A CA 2.202 54.287 52.037 0.080 0.000 0.658 88 A CB -0.607 18.424 19.000 0.051 0.000 0.820 88 A HN 0.948 nan 8.150 nan 0.000 0.464 89 E N -0.815 119.444 120.200 0.097 0.000 2.352 89 E HA -0.261 4.089 4.350 0.000 0.000 0.203 89 E C 0.493 177.177 176.600 0.141 0.000 1.024 89 E CA 1.471 57.936 56.400 0.108 0.000 0.842 89 E CB -0.143 29.621 29.700 0.107 0.000 0.753 89 E HN 0.658 nan 8.360 nan 0.000 0.508 90 D N -0.379 120.129 120.400 0.180 0.000 2.407 90 D HA 0.023 4.663 4.640 0.000 0.000 0.208 90 D C -0.217 176.259 176.300 0.292 0.000 1.083 90 D CA 0.172 54.333 54.000 0.268 0.000 0.844 90 D CB 0.510 41.512 40.800 0.337 0.000 0.967 90 D HN -0.024 nan 8.370 nan 0.000 0.506 91 T N 1.739 116.417 114.554 0.206 0.000 2.793 91 T HA 0.429 4.779 4.350 0.000 0.000 0.289 91 T C 0.207 175.005 174.700 0.164 0.000 0.956 91 T CA 0.128 62.346 62.100 0.196 0.000 1.177 91 T CB 0.767 69.731 68.868 0.160 0.000 0.897 91 T HN 0.144 nan 8.240 nan 0.000 0.533 92 A N 2.967 125.899 122.820 0.187 0.000 2.490 92 A HA 0.703 5.024 4.320 0.000 0.000 0.292 92 A C -0.009 177.618 177.584 0.071 0.000 1.047 92 A CA -0.935 51.127 52.037 0.043 0.000 0.632 92 A CB 0.652 19.539 19.000 -0.189 0.000 1.323 92 A HN 0.756 nan 8.150 nan 0.000 0.448 93 T N -0.840 113.698 114.554 -0.027 0.000 2.799 93 T HA 0.666 5.016 4.350 0.000 0.000 0.286 93 T C -1.052 173.555 174.700 -0.155 0.000 0.973 93 T CA -0.030 62.033 62.100 -0.061 0.000 1.035 93 T CB 0.204 68.959 68.868 -0.189 0.000 0.932 93 T HN 0.495 nan 8.240 nan 0.000 0.469 94 Y N 2.695 122.937 120.300 -0.098 0.000 2.331 94 Y HA 0.530 5.080 4.550 0.000 0.000 0.338 94 Y C -0.576 175.395 175.900 0.119 0.000 0.992 94 Y CA -0.980 57.164 58.100 0.073 0.000 1.121 94 Y CB 1.261 39.739 38.460 0.031 0.000 1.184 94 Y HN 0.641 nan 8.280 nan 0.000 0.469 95 Y N 1.726 122.274 120.300 0.413 0.000 2.393 95 Y HA 0.512 5.062 4.550 0.000 0.000 0.341 95 Y C 0.253 176.246 175.900 0.155 0.000 0.988 95 Y CA -1.694 56.601 58.100 0.324 0.000 1.078 95 Y CB 1.043 39.700 38.460 0.329 0.000 1.203 95 Y HN 0.710 nan 8.280 nan 0.000 0.453 96 c N 0.851 119.408 118.600 -0.072 0.000 2.459 96 c HA 1.002 5.572 4.570 0.000 0.000 0.374 96 c C 0.163 174.008 174.090 -0.407 0.000 1.241 96 c CA -0.547 55.335 56.329 -0.746 0.000 2.352 96 c CB 0.061 41.799 42.510 -1.286 0.000 2.490 96 c HN 1.070 nan 8.230 nan 0.000 0.583 97 A N 2.309 124.826 122.820 -0.504 0.000 2.604 97 A HA 0.805 5.125 4.320 0.000 0.000 0.295 97 A C -0.850 176.545 177.584 -0.315 0.000 1.067 97 A CA -0.692 51.036 52.037 -0.515 0.000 0.683 97 A CB 1.133 19.487 19.000 -1.077 0.000 1.281 97 A HN 1.067 nan 8.150 nan 0.000 0.407 98 R N 0.844 121.189 120.500 -0.259 0.000 2.540 98 R HA 0.445 4.785 4.340 0.000 0.000 0.287 98 R C -0.296 176.037 176.300 0.055 0.000 0.980 98 R CA -0.415 55.597 56.100 -0.148 0.000 0.966 98 R CB 1.070 31.154 30.300 -0.359 0.000 1.106 98 R HN 0.867 nan 8.270 nan 0.000 0.480 99 E N 0.967 121.262 120.200 0.158 0.000 2.383 99 E HA 0.081 4.431 4.350 0.000 0.000 0.264 99 E C 0.369 176.973 176.600 0.008 0.000 1.050 99 E CA 0.034 56.584 56.400 0.249 0.000 0.896 99 E CB 1.066 30.888 29.700 0.202 0.000 0.982 99 E HN 0.796 nan 8.360 nan 0.000 0.424 100 G N 1.756 110.375 108.800 -0.302 0.000 2.792 100 G HA2 -0.184 3.776 3.960 0.000 0.000 0.147 100 G HA3 -0.184 3.776 3.960 0.000 0.000 0.147 100 G C 0.286 175.123 174.900 -0.104 0.000 1.838 100 G CA -0.051 44.772 45.100 -0.462 0.000 0.980 100 G HN 0.665 nan 8.290 nan 0.000 0.436 101 H N 1.435 120.482 119.070 -0.040 0.000 2.768 101 H HA 0.124 4.680 4.556 0.000 0.000 0.228 101 H C 0.700 176.047 175.328 0.030 0.000 1.812 101 H CA 0.311 56.403 56.048 0.073 0.000 1.273 101 H CB -0.720 29.130 29.762 0.147 0.000 1.631 101 H HN 0.442 nan 8.280 nan 0.000 0.526 102 N N -0.323 118.416 118.700 0.064 0.000 2.951 102 N HA -0.200 4.540 4.740 0.000 0.000 0.213 102 N C -0.691 174.853 175.510 0.056 0.000 0.877 102 N CA 1.565 54.638 53.050 0.038 0.000 1.042 102 N CB -0.722 37.793 38.487 0.047 0.000 1.005 102 N HN 0.517 nan 8.380 nan 0.000 0.604 103 D N 0.078 120.558 120.400 0.134 0.000 2.302 103 D HA 0.080 4.720 4.640 0.000 0.000 0.248 103 D C 0.767 177.295 176.300 0.380 0.000 1.094 103 D CA -0.334 53.916 54.000 0.417 0.000 0.897 103 D CB 0.133 41.257 40.800 0.541 0.000 1.200 103 D HN 0.239 nan 8.370 nan 0.000 0.429 104 W N 1.754 123.110 121.300 0.093 0.000 3.093 104 W HA -0.143 4.517 4.660 0.000 0.000 0.308 104 W C 0.071 176.642 176.519 0.085 0.000 1.297 104 W CA -0.233 57.189 57.345 0.128 0.000 1.231 104 W CB -1.032 28.421 29.460 -0.012 0.000 1.111 104 W HN 0.415 nan 8.180 nan 0.000 0.632 105 Y N -2.131 118.303 120.300 0.223 0.000 2.621 105 Y HA 0.648 5.198 4.550 0.000 0.000 0.334 105 Y C -0.698 175.275 175.900 0.122 0.000 1.074 105 Y CA -2.609 55.406 58.100 -0.141 0.000 1.149 105 Y CB 0.097 38.479 38.460 -0.130 0.000 1.302 105 Y HN -0.209 nan 8.280 nan 0.000 0.501 106 F N 2.187 122.195 119.950 0.097 0.000 2.308 106 F HA 0.254 4.781 4.527 0.000 0.000 0.370 106 F C 0.482 176.354 175.800 0.120 0.000 1.100 106 F CA -2.142 55.782 58.000 -0.126 0.000 1.108 106 F CB 0.643 39.322 39.000 -0.535 0.000 1.293 106 F HN 0.699 nan 8.300 nan 0.000 0.478 107 D N 1.345 121.868 120.400 0.205 0.000 2.354 107 D HA 0.080 4.720 4.640 0.000 0.000 0.209 107 D C -0.013 176.383 176.300 0.159 0.000 1.015 107 D CA 0.520 54.653 54.000 0.222 0.000 0.867 107 D CB 0.577 41.450 40.800 0.121 0.000 0.933 107 D HN 0.329 nan 8.370 nan 0.000 0.520 108 L N 0.090 121.344 121.223 0.052 0.000 2.505 108 L HA 0.478 4.818 4.340 0.000 0.000 0.266 108 L C -2.237 174.630 176.870 -0.004 0.000 0.954 108 L CA -0.559 54.307 54.840 0.044 0.000 0.852 108 L CB 1.875 43.825 42.059 -0.182 0.000 1.282 108 L HN -0.120 nan 8.230 nan 0.000 0.403 109 W N 3.681 124.961 121.300 -0.035 0.000 2.785 109 W HA 0.779 5.439 4.660 0.000 0.000 0.333 109 W C 0.611 177.139 176.519 0.016 0.000 1.062 109 W CA -0.576 56.754 57.345 -0.026 0.000 1.233 109 W CB 1.843 31.270 29.460 -0.054 0.000 1.413 109 W HN 0.739 nan 8.180 nan 0.000 0.489 110 G N 1.470 110.428 108.800 0.264 0.000 2.535 110 G HA2 0.155 4.115 3.960 0.000 0.000 0.282 110 G HA3 0.155 4.115 3.960 0.000 0.000 0.282 110 G C 0.735 175.834 174.900 0.331 0.000 1.350 110 G CA -0.472 44.761 45.100 0.222 0.000 1.039 110 G HN 0.540 nan 8.290 nan 0.000 0.509 111 R N -0.540 120.099 120.500 0.232 0.000 2.161 111 R HA 0.189 4.529 4.340 0.000 0.000 0.213 111 R C 1.004 177.411 176.300 0.179 0.000 1.055 111 R CA 1.164 57.392 56.100 0.213 0.000 0.996 111 R CB -0.501 29.869 30.300 0.118 0.000 0.901 111 R HN 1.189 nan 8.270 nan 0.000 0.456 112 G N 0.237 109.082 108.800 0.074 0.000 2.650 112 G HA2 -0.186 3.774 3.960 0.000 0.000 0.686 112 G HA3 -0.186 3.774 3.960 0.000 0.000 0.686 112 G C -0.766 174.080 174.900 -0.089 0.000 1.205 112 G CA -0.284 44.667 45.100 -0.248 0.000 0.781 112 G HN 0.262 nan 8.290 nan 0.000 0.648 113 T N -0.897 113.625 114.554 -0.054 0.000 2.928 113 T HA 0.621 4.971 4.350 0.000 0.000 0.296 113 T C -0.205 174.511 174.700 0.026 0.000 1.000 113 T CA -0.681 61.423 62.100 0.006 0.000 0.989 113 T CB 2.058 70.953 68.868 0.044 0.000 1.005 113 T HN 1.701 nan 8.240 nan 0.000 0.442 114 L N 3.560 124.794 121.223 0.019 0.000 2.410 114 L HA 0.622 4.963 4.340 0.000 0.000 0.273 114 L C -0.834 176.079 176.870 0.072 0.000 1.152 114 L CA 0.081 54.950 54.840 0.048 0.000 0.855 114 L CB 0.575 42.649 42.059 0.026 0.000 1.129 114 L HN 0.655 nan 8.230 nan 0.000 0.463 115 V N 4.325 124.316 119.914 0.129 0.000 2.443 115 V HA 0.403 4.523 4.120 0.000 0.000 0.293 115 V C -0.247 175.932 176.094 0.141 0.000 1.021 115 V CA -0.486 61.879 62.300 0.109 0.000 0.848 115 V CB 1.645 33.509 31.823 0.069 0.000 0.998 115 V HN 0.840 nan 8.190 nan 0.000 0.424 116 T N 4.294 118.919 114.554 0.120 0.000 2.893 116 T HA 0.312 4.662 4.350 0.000 0.000 0.324 116 T C -0.089 174.707 174.700 0.159 0.000 1.082 116 T CA -0.292 61.902 62.100 0.156 0.000 0.983 116 T CB 1.153 70.122 68.868 0.168 0.000 1.005 116 T HN 0.288 nan 8.240 nan 0.000 0.475 117 V N 3.980 123.983 119.914 0.148 0.000 2.313 117 V HA 0.496 4.616 4.120 0.000 0.000 0.252 117 V C 0.377 176.534 176.094 0.105 0.000 1.112 117 V CA 0.088 62.457 62.300 0.115 0.000 0.984 117 V CB 0.089 31.976 31.823 0.107 0.000 1.157 117 V HN 0.883 nan 8.190 nan 0.000 0.493 118 S N 2.873 118.637 115.700 0.106 0.000 2.550 118 S HA 0.420 4.890 4.470 0.000 0.000 0.270 118 S C 0.675 175.270 174.600 -0.009 0.000 1.145 118 S CA 0.076 58.307 58.200 0.052 0.000 0.852 118 S CB 2.253 65.519 63.200 0.109 0.000 1.119 118 S HN 0.702 nan 8.310 nan 0.000 0.465 119 S N 1.801 117.441 115.700 -0.100 0.000 2.556 119 S HA 0.486 4.956 4.470 0.000 0.000 0.216 119 S C 0.746 175.241 174.600 -0.176 0.000 0.970 119 S CA 0.135 58.273 58.200 -0.103 0.000 0.912 119 S CB -0.072 63.078 63.200 -0.085 0.000 0.790 119 S HN 1.093 nan 8.310 nan 0.000 0.504 120 A N 1.810 124.404 122.820 -0.377 0.000 2.388 120 A HA 0.635 4.955 4.320 0.000 0.000 0.257 120 A C 0.454 177.870 177.584 -0.279 0.000 1.095 120 A CA -0.419 51.297 52.037 -0.535 0.000 0.791 120 A CB 0.250 18.501 19.000 -1.249 0.000 1.029 120 A HN 0.363 nan 8.150 nan 0.000 0.489 121 S N 0.716 116.344 115.700 -0.120 0.000 2.601 121 S HA 0.345 4.815 4.470 0.000 0.000 0.271 121 S C 0.503 175.224 174.600 0.202 0.000 1.305 121 S CA -0.401 57.829 58.200 0.050 0.000 1.022 121 S CB 0.739 63.960 63.200 0.034 0.000 0.940 121 S HN 0.765 nan 8.310 nan 0.000 0.525 122 T N 3.140 117.870 114.554 0.293 0.000 2.934 122 T HA 0.135 4.485 4.350 0.000 0.000 0.306 122 T C 0.099 174.959 174.700 0.267 0.000 1.042 122 T CA 0.465 62.775 62.100 0.350 0.000 1.145 122 T CB -0.080 68.912 68.868 0.207 0.000 0.982 122 T HN 0.506 nan 8.240 nan 0.000 0.544 123 K N 1.638 122.241 120.400 0.337 0.000 2.553 123 K HA 0.509 4.829 4.320 0.000 0.000 0.250 123 K C 0.059 176.848 176.600 0.315 0.000 0.953 123 K CA -0.716 55.723 56.287 0.254 0.000 0.800 123 K CB 1.462 34.076 32.500 0.190 0.000 1.243 123 K HN 0.732 nan 8.250 nan 0.000 0.435 124 G N 4.195 113.146 108.800 0.251 0.000 2.441 124 G HA2 0.283 4.243 3.960 0.000 0.000 0.243 124 G HA3 0.283 4.243 3.960 0.000 0.000 0.243 124 G C -2.378 172.604 174.900 0.135 0.000 1.281 124 G CA -0.849 44.395 45.100 0.241 0.000 0.854 124 G HN 0.393 nan 8.290 nan 0.000 0.560 125 P HA 0.298 nan 4.420 nan 0.000 0.277 125 P C -0.390 176.880 177.300 -0.050 0.000 1.276 125 P CA -0.510 62.617 63.100 0.045 0.000 0.788 125 P CB 0.919 32.579 31.700 -0.068 0.000 1.114 126 S N -0.672 114.952 115.700 -0.126 0.000 2.561 126 S HA 0.430 4.900 4.470 0.000 0.000 0.303 126 S C -0.677 173.504 174.600 -0.698 0.000 1.110 126 S CA -0.622 57.342 58.200 -0.393 0.000 1.034 126 S CB 1.027 63.992 63.200 -0.391 0.000 1.010 126 S HN 0.116 nan 8.310 nan 0.000 0.482 127 V N 4.367 123.877 119.914 -0.674 0.000 2.370 127 V HA 0.547 4.667 4.120 0.000 0.000 0.279 127 V C -1.116 174.616 176.094 -0.603 0.000 1.029 127 V CA -0.417 61.580 62.300 -0.506 0.000 0.870 127 V CB 0.076 31.733 31.823 -0.277 0.000 0.984 127 V HN 0.748 nan 8.190 nan 0.000 0.451 128 F N 5.996 125.955 119.950 0.015 0.000 2.520 128 F HA 0.606 5.133 4.527 0.000 0.000 0.322 128 F C -2.097 173.725 175.800 0.037 0.000 1.103 128 F CA -3.066 54.949 58.000 0.024 0.000 0.926 128 F CB 1.681 40.697 39.000 0.027 0.000 1.154 128 F HN 0.287 nan 8.300 nan 0.000 0.453 129 P HA 0.083 nan 4.420 nan 0.000 0.269 129 P C -0.966 176.430 177.300 0.160 0.000 1.209 129 P CA -0.072 63.130 63.100 0.170 0.000 0.776 129 P CB 1.210 32.991 31.700 0.136 0.000 0.876 130 L N 2.577 123.889 121.223 0.149 0.000 2.343 130 L HA 0.686 5.026 4.340 0.000 0.000 0.278 130 L C -0.082 176.834 176.870 0.075 0.000 0.996 130 L CA -0.551 54.354 54.840 0.108 0.000 0.831 130 L CB 0.810 42.941 42.059 0.119 0.000 1.232 130 L HN 0.549 nan 8.230 nan 0.000 0.413 131 A N 4.959 127.808 122.820 0.047 0.000 2.549 131 A HA 0.920 5.240 4.320 0.000 0.000 0.297 131 A C -2.712 174.880 177.584 0.014 0.000 1.061 131 A CA -0.958 51.093 52.037 0.023 0.000 0.690 131 A CB 1.212 20.231 19.000 0.031 0.000 1.287 131 A HN 0.493 nan 8.150 nan 0.000 0.402 132 P HA 0.343 nan 4.420 nan 0.000 0.276 132 P C -0.025 177.283 177.300 0.014 0.000 1.235 132 P CA -0.150 62.956 63.100 0.009 0.000 0.772 132 P CB 0.352 32.058 31.700 0.010 0.000 0.871 133 C N 1.256 120.564 119.300 0.013 0.000 2.305 133 C HA 0.527 4.987 4.460 0.000 0.000 0.378 133 C C 0.391 175.390 174.990 0.016 0.000 1.047 133 C CA -0.760 58.267 59.018 0.014 0.000 1.385 133 C CB -1.941 25.805 27.740 0.011 0.000 1.825 133 C HN 0.412 nan 8.230 nan 0.000 0.508 134 S N 1.526 117.237 115.700 0.019 0.000 2.501 134 S HA 0.574 5.044 4.470 0.000 0.000 0.301 134 S C 0.908 175.521 174.600 0.022 0.000 1.096 134 S CA -0.813 57.400 58.200 0.022 0.000 1.063 134 S CB 1.630 64.847 63.200 0.028 0.000 1.042 134 S HN 0.920 nan 8.310 nan 0.000 0.494 135 R N 1.020 121.532 120.500 0.020 0.000 2.140 135 R HA 0.325 4.665 4.340 0.000 0.000 0.200 135 R C 0.783 177.096 176.300 0.020 0.000 1.069 135 R CA 0.176 56.287 56.100 0.019 0.000 1.088 135 R CB -0.198 30.111 30.300 0.015 0.000 1.012 135 R HN 0.467 nan 8.270 nan 0.000 0.500 136 S N 0.595 116.307 115.700 0.019 0.000 2.621 136 S HA 0.449 4.919 4.470 0.000 0.000 0.302 136 S C -1.245 173.369 174.600 0.023 0.000 1.093 136 S CA 0.457 58.669 58.200 0.019 0.000 1.017 136 S CB 1.344 64.553 63.200 0.015 0.000 1.077 136 S HN 0.686 nan 8.310 nan 0.000 0.517 137 T N 0.192 114.760 114.554 0.023 0.000 0.544 137 T HA -0.021 4.329 4.350 0.000 0.000 0.774 137 T C -0.154 174.569 174.700 0.038 0.000 0.992 137 T CA 0.895 63.010 62.100 0.025 0.000 4.075 137 T CB -2.347 66.534 68.868 0.022 0.000 2.302 137 T HN 2.443 nan 8.240 nan 0.000 0.398 138 S N 1.372 117.096 115.700 0.040 0.000 4.012 138 S HA -0.092 4.378 4.470 0.000 0.000 0.494 138 S C -0.045 174.562 174.600 0.012 0.000 0.810 138 S CA 1.873 60.087 58.200 0.023 0.000 1.309 138 S CB -1.678 61.533 63.200 0.019 0.000 0.822 138 S HN 1.344 nan 8.310 nan 0.000 0.644 139 E N 0.210 120.414 120.200 0.007 0.000 2.212 139 E HA 0.614 4.964 4.350 0.000 0.000 0.139 139 E C 0.106 176.694 176.600 -0.021 0.000 1.180 139 E CA -0.302 56.097 56.400 -0.002 0.000 0.838 139 E CB 0.548 30.254 29.700 0.009 0.000 2.142 139 E HN 0.283 nan 8.360 nan 0.000 0.492 140 S N -0.649 115.041 115.700 -0.018 0.000 2.495 140 S HA 0.237 4.707 4.470 0.000 0.000 0.273 140 S C 0.066 174.645 174.600 -0.036 0.000 1.156 140 S CA -0.221 57.959 58.200 -0.034 0.000 1.032 140 S CB 0.802 63.990 63.200 -0.021 0.000 1.160 140 S HN 0.366 nan 8.310 nan 0.000 0.489 141 T N 1.047 115.580 114.554 -0.035 0.000 2.923 141 T HA 0.423 4.774 4.350 0.000 0.000 0.304 141 T C -0.364 174.374 174.700 0.065 0.000 1.044 141 T CA 0.517 62.608 62.100 -0.015 0.000 1.141 141 T CB -0.426 68.436 68.868 -0.010 0.000 1.023 141 T HN 0.769 nan 8.240 nan 0.000 0.533 142 A N 2.712 125.644 122.820 0.186 0.000 2.498 142 A HA 0.885 5.205 4.320 0.000 0.000 0.298 142 A C -0.804 176.861 177.584 0.134 0.000 1.075 142 A CA -0.395 51.777 52.037 0.224 0.000 0.714 142 A CB 1.825 21.044 19.000 0.365 0.000 1.299 142 A HN 1.207 nan 8.150 nan 0.000 0.407 143 A N 0.670 123.478 122.820 -0.019 0.000 2.449 143 A HA 0.816 5.136 4.320 0.000 0.000 0.302 143 A C -0.943 176.540 177.584 -0.170 0.000 1.048 143 A CA -0.423 51.540 52.037 -0.124 0.000 0.708 143 A CB 0.978 19.949 19.000 -0.048 0.000 1.274 143 A HN 2.095 nan 8.150 nan 0.000 0.410 144 L N -0.592 120.470 121.223 -0.268 0.000 2.322 144 L HA 1.114 5.454 4.340 0.000 0.000 0.252 144 L C 0.168 176.964 176.870 -0.123 0.000 1.055 144 L CA -0.127 54.610 54.840 -0.172 0.000 0.849 144 L CB 1.333 43.280 42.059 -0.187 0.000 1.446 144 L HN 1.323 nan 8.230 nan 0.000 0.416 145 G N -1.650 107.212 108.800 0.103 0.000 2.634 145 G HA2 0.606 4.566 3.960 0.000 0.000 0.309 145 G HA3 0.606 4.566 3.960 0.000 0.000 0.309 145 G C -1.988 173.194 174.900 0.470 0.000 1.299 145 G CA -0.431 44.886 45.100 0.363 0.000 0.798 145 G HN 0.809 nan 8.290 nan 0.000 0.490 146 c N -0.604 118.243 118.600 0.412 0.000 2.609 146 c HA 0.677 5.247 4.570 0.000 0.000 0.313 146 c C -0.545 173.645 174.090 0.167 0.000 1.175 146 c CA -0.545 55.901 56.329 0.196 0.000 1.434 146 c CB 0.786 43.288 42.510 -0.013 0.000 2.005 146 c HN 0.776 nan 8.230 nan 0.000 0.471 147 L N 4.019 125.337 121.223 0.159 0.000 2.262 147 L HA 0.622 4.962 4.340 0.000 0.000 0.288 147 L C -0.506 176.435 176.870 0.119 0.000 1.035 147 L CA 0.203 55.147 54.840 0.174 0.000 0.820 147 L CB 0.908 43.114 42.059 0.246 0.000 1.204 147 L HN 0.549 nan 8.230 nan 0.000 0.424 148 V N 5.914 125.886 119.914 0.096 0.000 2.304 148 V HA 0.354 4.474 4.120 0.000 0.000 0.262 148 V C 0.355 176.559 176.094 0.183 0.000 1.061 148 V CA -0.499 61.826 62.300 0.041 0.000 0.872 148 V CB 0.248 32.053 31.823 -0.031 0.000 1.077 148 V HN 0.654 nan 8.190 nan 0.000 0.480 149 K N 2.691 123.181 120.400 0.150 0.000 2.156 149 K HA 0.340 4.660 4.320 0.000 0.000 0.254 149 K C -0.548 176.179 176.600 0.213 0.000 0.950 149 K CA -0.550 55.872 56.287 0.226 0.000 0.849 149 K CB 1.141 33.834 32.500 0.321 0.000 1.100 149 K HN 0.655 nan 8.250 nan 0.000 0.434 150 D N 2.028 122.529 120.400 0.168 0.000 2.828 150 D HA -0.222 4.418 4.640 0.000 0.000 0.241 150 D C -0.969 175.426 176.300 0.159 0.000 1.142 150 D CA 1.103 55.167 54.000 0.107 0.000 0.755 150 D CB -1.502 39.362 40.800 0.107 0.000 1.014 150 D HN 0.469 nan 8.370 nan 0.000 0.420 151 Y N -1.390 118.953 120.300 0.071 0.000 2.587 151 Y HA 0.817 5.367 4.550 0.000 0.000 0.337 151 Y C -0.745 175.299 175.900 0.239 0.000 1.065 151 Y CA -1.663 56.453 58.100 0.027 0.000 1.126 151 Y CB 1.638 39.939 38.460 -0.265 0.000 1.279 151 Y HN -0.014 nan 8.280 nan 0.000 0.489 152 F N 2.604 122.677 119.950 0.205 0.000 2.690 152 F HA 0.559 5.087 4.527 0.000 0.000 0.311 152 F C -3.031 173.044 175.800 0.460 0.000 1.111 152 F CA -1.986 56.182 58.000 0.280 0.000 1.003 152 F CB 2.070 41.151 39.000 0.135 0.000 1.283 152 F HN 0.433 nan 8.300 nan 0.000 0.442 153 P HA 0.209 nan 4.420 nan 0.000 0.293 153 P C -0.938 176.330 177.300 -0.053 0.000 1.304 153 P CA -0.204 62.393 63.100 -0.838 0.000 0.767 153 P CB 0.850 32.070 31.700 -0.800 0.000 1.247 154 E N 0.227 120.306 120.200 -0.202 0.000 2.390 154 E HA 0.218 4.568 4.350 0.000 0.000 0.261 154 E C -1.791 174.800 176.600 -0.015 0.000 1.076 154 E CA -0.793 55.532 56.400 -0.125 0.000 0.905 154 E CB -0.299 29.200 29.700 -0.334 0.000 0.984 154 E HN 0.421 nan 8.360 nan 0.000 0.427 155 P HA 0.336 nan 4.420 nan 0.000 0.290 155 P C -0.816 176.516 177.300 0.053 0.000 1.302 155 P CA -0.672 62.445 63.100 0.029 0.000 0.893 155 P CB 1.312 33.003 31.700 -0.016 0.000 1.272 156 V N -0.913 118.939 119.914 -0.103 0.000 3.093 156 V HA 0.715 4.835 4.120 0.000 0.000 0.320 156 V C -0.566 175.448 176.094 -0.134 0.000 1.093 156 V CA -0.336 61.809 62.300 -0.257 0.000 1.016 156 V CB 1.774 33.159 31.823 -0.730 0.000 1.096 156 V HN 0.835 nan 8.190 nan 0.000 0.452 157 T N 2.192 116.666 114.554 -0.134 0.000 2.971 157 T HA 0.485 4.835 4.350 0.000 0.000 0.304 157 T C -0.312 174.320 174.700 -0.114 0.000 1.038 157 T CA 0.230 62.275 62.100 -0.092 0.000 1.007 157 T CB 1.583 70.416 68.868 -0.058 0.000 1.055 157 T HN 0.568 nan 8.240 nan 0.000 0.451 158 V N 4.085 123.942 119.914 -0.094 0.000 3.324 158 V HA 0.672 4.792 4.120 0.000 0.000 0.192 158 V C 0.367 176.366 176.094 -0.158 0.000 1.223 158 V CA 1.549 63.762 62.300 -0.145 0.000 1.400 158 V CB 0.389 32.153 31.823 -0.098 0.000 1.277 158 V HN 1.893 nan 8.190 nan 0.000 0.486 159 S N -1.476 114.171 115.700 -0.089 0.000 3.235 159 S HA -0.162 4.308 4.470 0.000 0.000 0.853 159 S C -1.237 173.272 174.600 -0.151 0.000 1.080 159 S CA 0.415 58.605 58.200 -0.016 0.000 1.163 159 S CB -1.834 61.362 63.200 -0.007 0.000 0.812 159 S HN 0.705 nan 8.310 nan 0.000 0.260 160 W N 1.819 123.128 121.300 0.016 0.000 2.781 160 W HA 0.688 5.349 4.660 0.000 0.000 0.345 160 W C 0.374 176.910 176.519 0.028 0.000 1.085 160 W CA -0.259 57.105 57.345 0.032 0.000 1.198 160 W CB 0.718 30.210 29.460 0.055 0.000 1.423 160 W HN 0.967 nan 8.180 nan 0.000 0.532 161 N N 1.732 120.585 118.700 0.255 0.000 2.689 161 N HA -0.294 4.446 4.740 0.000 0.000 0.263 161 N C 0.950 176.502 175.510 0.069 0.000 0.987 161 N CA 1.397 54.523 53.050 0.128 0.000 0.782 161 N CB -1.460 37.098 38.487 0.119 0.000 0.903 161 N HN 0.700 nan 8.380 nan 0.000 0.547 162 S N -1.480 114.239 115.700 0.031 0.000 4.147 162 S HA -0.347 4.123 4.470 0.000 0.000 0.538 162 S C 1.295 175.912 174.600 0.029 0.000 1.017 162 S CA 1.342 59.548 58.200 0.010 0.000 3.463 162 S CB -1.537 61.660 63.200 -0.005 0.000 2.268 162 S HN 1.511 nan 8.310 nan 0.000 0.458 163 G N 2.762 111.576 108.800 0.023 0.000 2.477 163 G HA2 0.375 4.335 3.960 0.000 0.000 0.290 163 G HA3 0.375 4.335 3.960 0.000 0.000 0.290 163 G C 0.492 175.420 174.900 0.047 0.000 0.700 163 G CA 0.576 45.693 45.100 0.028 0.000 1.304 163 G HN 1.932 nan 8.290 nan 0.000 0.289 164 A N 2.570 125.420 122.820 0.051 0.000 2.134 164 A HA -0.044 4.276 4.320 0.000 0.000 0.327 164 A C 0.873 178.499 177.584 0.069 0.000 1.194 164 A CA 0.294 52.371 52.037 0.067 0.000 1.405 164 A CB -0.275 18.754 19.000 0.048 0.000 0.704 164 A HN 0.738 nan 8.150 nan 0.000 0.342 165 L N 3.491 124.771 121.223 0.096 0.000 3.029 165 L HA 0.172 4.512 4.340 0.000 0.000 0.231 165 L C 1.562 178.496 176.870 0.106 0.000 1.327 165 L CA 0.953 55.849 54.840 0.092 0.000 1.166 165 L CB -0.673 41.443 42.059 0.095 0.000 1.532 165 L HN 0.826 nan 8.230 nan 0.000 0.473 166 T N -1.129 113.474 114.554 0.082 0.000 5.829 166 T HA 0.004 4.354 4.350 0.000 0.000 0.299 166 T C 0.939 175.632 174.700 -0.011 0.000 0.817 166 T CA 0.773 62.904 62.100 0.050 0.000 1.545 166 T CB 0.053 68.949 68.868 0.046 0.000 1.214 166 T HN 0.481 nan 8.240 nan 0.000 0.273 167 S N -0.362 115.319 115.700 -0.031 0.000 3.963 167 S HA 0.068 4.538 4.470 0.000 0.000 0.438 167 S C 0.416 174.940 174.600 -0.126 0.000 0.879 167 S CA 1.071 59.238 58.200 -0.056 0.000 1.262 167 S CB -2.204 60.982 63.200 -0.024 0.000 0.850 167 S HN 2.364 nan 8.310 nan 0.000 0.570 168 G N 1.035 109.722 108.800 -0.188 0.000 2.220 168 G HA2 0.068 4.028 3.960 0.000 0.000 0.248 168 G HA3 0.068 4.028 3.960 0.000 0.000 0.248 168 G C 0.349 174.999 174.900 -0.417 0.000 0.791 168 G CA 0.153 45.023 45.100 -0.383 0.000 1.197 168 G HN 2.225 nan 8.290 nan 0.000 0.336 169 V N 1.916 121.579 119.914 -0.417 0.000 4.923 169 V HA -0.225 3.895 4.120 0.000 0.000 0.378 169 V C 0.325 176.227 176.094 -0.320 0.000 0.678 169 V CA 1.310 63.422 62.300 -0.314 0.000 1.503 169 V CB -1.638 30.091 31.823 -0.157 0.000 1.812 169 V HN 1.125 nan 8.190 nan 0.000 0.469 170 H N 2.279 121.327 119.070 -0.035 0.000 2.529 170 H HA 0.675 5.231 4.556 0.000 0.000 0.348 170 H C 0.148 175.457 175.328 -0.033 0.000 1.079 170 H CA -0.399 55.588 56.048 -0.102 0.000 1.198 170 H CB 2.319 31.958 29.762 -0.206 0.000 1.521 170 H HN 0.555 nan 8.280 nan 0.000 0.514 171 T N 4.717 119.301 114.554 0.049 0.000 2.815 171 T HA 0.288 4.638 4.350 0.000 0.000 0.289 171 T C 0.077 174.770 174.700 -0.011 0.000 1.000 171 T CA -0.584 61.588 62.100 0.119 0.000 0.958 171 T CB 0.146 69.098 68.868 0.141 0.000 0.944 171 T HN 0.168 nan 8.240 nan 0.000 0.442 172 F N 4.774 124.793 119.950 0.114 0.000 2.471 172 F HA 0.319 4.846 4.527 0.000 0.000 0.353 172 F C -1.369 174.478 175.800 0.079 0.000 1.113 172 F CA -1.998 56.052 58.000 0.084 0.000 1.262 172 F CB 0.141 39.191 39.000 0.083 0.000 1.146 172 F HN 0.317 nan 8.300 nan 0.000 0.578 173 P HA 0.126 nan 4.420 nan 0.000 0.269 173 P C -0.834 176.576 177.300 0.183 0.000 1.209 173 P CA -0.320 62.870 63.100 0.149 0.000 0.776 173 P CB 0.524 32.290 31.700 0.109 0.000 0.876 174 A N 2.861 125.770 122.820 0.149 0.000 2.407 174 A HA 0.344 4.665 4.320 0.000 0.000 0.248 174 A C -0.018 177.675 177.584 0.182 0.000 1.082 174 A CA -0.256 51.886 52.037 0.175 0.000 0.785 174 A CB 0.106 19.186 19.000 0.133 0.000 1.020 174 A HN 0.389 nan 8.150 nan 0.000 0.489 175 V N 2.685 122.713 119.914 0.190 0.000 2.513 175 V HA 0.304 4.424 4.120 0.000 0.000 0.299 175 V C -0.264 175.938 176.094 0.178 0.000 1.035 175 V CA -0.552 61.847 62.300 0.166 0.000 0.889 175 V CB 1.503 33.385 31.823 0.099 0.000 0.988 175 V HN 0.811 nan 8.190 nan 0.000 0.440 176 L N 5.356 126.663 121.223 0.141 0.000 2.325 176 L HA 0.381 4.721 4.340 0.000 0.000 0.284 176 L C 0.344 177.157 176.870 -0.095 0.000 1.089 176 L CA 0.699 55.490 54.840 -0.082 0.000 0.836 176 L CB 0.701 42.724 42.059 -0.060 0.000 1.184 176 L HN 0.721 nan 8.230 nan 0.000 0.444 177 Q N 1.504 121.219 119.800 -0.142 0.000 2.544 177 Q HA 0.146 4.486 4.340 0.000 0.000 0.194 177 Q C 1.422 177.369 176.000 -0.089 0.000 1.104 177 Q CA 0.657 56.407 55.803 -0.088 0.000 1.131 177 Q CB 0.923 29.615 28.738 -0.077 0.000 1.210 177 Q HN 0.855 nan 8.270 nan 0.000 0.639 178 S N -1.112 114.551 115.700 -0.062 0.000 2.387 178 S HA -0.075 4.395 4.470 0.000 0.000 0.226 178 S C 0.925 175.482 174.600 -0.071 0.000 1.026 178 S CA 0.587 58.754 58.200 -0.056 0.000 0.972 178 S CB -0.263 62.914 63.200 -0.037 0.000 0.814 178 S HN 0.565 nan 8.310 nan 0.000 0.477 179 S N 0.634 116.287 115.700 -0.079 0.000 2.614 179 S HA 0.575 5.045 4.470 0.000 0.000 0.265 179 S C 1.260 175.768 174.600 -0.154 0.000 1.303 179 S CA -0.260 57.880 58.200 -0.101 0.000 1.000 179 S CB 0.751 63.900 63.200 -0.084 0.000 0.935 179 S HN 0.415 nan 8.310 nan 0.000 0.551 180 G N 0.210 108.890 108.800 -0.200 0.000 2.653 180 G HA2 0.136 4.096 3.960 0.000 0.000 0.212 180 G HA3 0.136 4.096 3.960 0.000 0.000 0.212 180 G C 0.268 174.930 174.900 -0.397 0.000 1.138 180 G CA 0.061 44.983 45.100 -0.297 0.000 0.782 180 G HN 0.601 nan 8.290 nan 0.000 0.535 181 L N -0.471 120.572 121.223 -0.299 0.000 2.360 181 L HA 0.454 4.794 4.340 0.000 0.000 0.271 181 L C -0.185 176.480 176.870 -0.342 0.000 1.057 181 L CA -1.304 53.381 54.840 -0.260 0.000 0.803 181 L CB 1.008 43.002 42.059 -0.109 0.000 1.207 181 L HN 0.042 nan 8.230 nan 0.000 0.445 182 Y N 0.398 120.547 120.300 -0.252 0.000 2.316 182 Y HA 0.409 4.959 4.550 0.000 0.000 0.324 182 Y C 0.623 176.210 175.900 -0.522 0.000 1.267 182 Y CA 0.030 57.846 58.100 -0.473 0.000 1.311 182 Y CB 1.702 39.680 38.460 -0.805 0.000 1.267 182 Y HN 0.558 nan 8.280 nan 0.000 0.516 183 S N 2.663 118.332 115.700 -0.053 0.000 2.535 183 S HA 0.779 5.249 4.470 0.000 0.000 0.272 183 S C -1.881 172.851 174.600 0.219 0.000 1.149 183 S CA -0.705 57.575 58.200 0.134 0.000 0.888 183 S CB 0.770 64.030 63.200 0.100 0.000 1.110 183 S HN 0.677 nan 8.310 nan 0.000 0.463 184 L N 0.378 121.771 121.223 0.283 0.000 2.600 184 L HA 0.930 5.271 4.340 0.000 0.000 0.257 184 L C -0.581 176.404 176.870 0.192 0.000 1.048 184 L CA -0.626 54.352 54.840 0.229 0.000 0.869 184 L CB 1.207 43.428 42.059 0.269 0.000 1.482 184 L HN 0.495 nan 8.230 nan 0.000 0.408 185 S N -0.210 115.606 115.700 0.193 0.000 2.532 185 S HA 0.816 5.286 4.470 0.000 0.000 0.301 185 S C -0.891 173.932 174.600 0.371 0.000 1.083 185 S CA -0.501 57.821 58.200 0.203 0.000 1.025 185 S CB 1.587 64.819 63.200 0.053 0.000 1.056 185 S HN 0.826 nan 8.310 nan 0.000 0.494 186 S N 1.869 117.784 115.700 0.357 0.000 2.561 186 S HA 0.733 5.203 4.470 0.000 0.000 0.303 186 S C -0.761 174.167 174.600 0.547 0.000 1.110 186 S CA -0.619 57.866 58.200 0.476 0.000 1.034 186 S CB 0.516 63.985 63.200 0.448 0.000 1.010 186 S HN 0.669 nan 8.310 nan 0.000 0.482 187 V N 2.363 122.529 119.914 0.419 0.000 2.960 187 V HA 0.933 5.053 4.120 0.000 0.000 0.315 187 V C -0.533 175.482 176.094 -0.131 0.000 1.087 187 V CA -0.820 61.590 62.300 0.182 0.000 0.982 187 V CB 1.597 33.544 31.823 0.206 0.000 1.039 187 V HN 0.665 nan 8.190 nan 0.000 0.437 188 V N 2.068 121.719 119.914 -0.438 0.000 2.443 188 V HA 0.649 4.769 4.120 0.000 0.000 0.293 188 V C -0.083 175.782 176.094 -0.382 0.000 1.021 188 V CA 0.431 62.388 62.300 -0.571 0.000 0.848 188 V CB 1.536 32.747 31.823 -1.020 0.000 0.998 188 V HN 1.326 nan 8.190 nan 0.000 0.424 189 T N 5.577 119.990 114.554 -0.235 0.000 2.928 189 T HA 0.834 5.184 4.350 0.000 0.000 0.284 189 T C -0.787 173.851 174.700 -0.103 0.000 1.008 189 T CA 0.186 62.215 62.100 -0.118 0.000 1.057 189 T CB 1.172 70.025 68.868 -0.025 0.000 1.018 189 T HN 1.683 nan 8.240 nan 0.000 0.493 190 V N 1.608 121.537 119.914 0.025 0.000 3.106 190 V HA 0.449 4.570 4.120 0.000 0.000 0.280 190 V C -3.075 173.078 176.094 0.099 0.000 1.525 190 V CA -2.311 60.043 62.300 0.090 0.000 0.999 190 V CB 0.859 32.760 31.823 0.130 0.000 1.186 190 V HN 0.634 nan 8.190 nan 0.000 0.448 191 P HA -0.025 nan 4.420 nan 0.000 0.255 191 P C 1.096 178.051 177.300 -0.575 0.000 1.141 191 P CA 1.351 64.338 63.100 -0.190 0.000 0.767 191 P CB 0.571 32.196 31.700 -0.124 0.000 0.726 192 S N 3.309 118.681 115.700 -0.545 0.000 2.398 192 S HA -0.193 4.277 4.470 0.000 0.000 0.220 192 S C 2.033 176.128 174.600 -0.843 0.000 1.038 192 S CA 1.969 59.702 58.200 -0.779 0.000 1.080 192 S CB -0.659 62.352 63.200 -0.315 0.000 1.039 192 S HN 0.464 nan 8.310 nan 0.000 0.419 193 S N 1.161 116.616 115.700 -0.408 0.000 2.537 193 S HA 0.074 4.545 4.470 0.000 0.000 0.240 193 S C 0.646 175.112 174.600 -0.224 0.000 0.981 193 S CA 0.312 58.359 58.200 -0.255 0.000 0.948 193 S CB -0.648 62.468 63.200 -0.140 0.000 0.759 193 S HN 0.469 nan 8.310 nan 0.000 0.531 194 N N 1.450 119.964 118.700 -0.311 0.000 3.131 194 N HA 0.192 4.932 4.740 0.000 0.000 0.312 194 N C -1.386 174.121 175.510 -0.007 0.000 1.433 194 N CA -0.073 52.897 53.050 -0.134 0.000 1.141 194 N CB 0.064 38.510 38.487 -0.070 0.000 1.431 194 N HN 0.195 nan 8.380 nan 0.000 0.523 195 F N -0.070 119.915 119.950 0.059 0.000 2.732 195 F HA 0.360 4.887 4.527 0.000 0.000 0.312 195 F C 1.805 177.658 175.800 0.088 0.000 1.240 195 F CA -1.434 56.636 58.000 0.116 0.000 1.211 195 F CB -0.031 39.040 39.000 0.118 0.000 1.331 195 F HN 0.123 nan 8.300 nan 0.000 0.537 196 G N 0.770 109.705 108.800 0.226 0.000 2.739 196 G HA2 -0.175 3.785 3.960 0.000 0.000 0.216 196 G HA3 -0.175 3.785 3.960 0.000 0.000 0.216 196 G C 1.166 176.119 174.900 0.088 0.000 1.298 196 G CA 2.032 47.203 45.100 0.118 0.000 0.804 196 G HN 0.411 nan 8.290 nan 0.000 0.623 197 T N -2.417 112.158 114.554 0.036 0.000 3.422 197 T HA 0.186 4.536 4.350 0.000 0.000 0.179 197 T C 0.916 175.477 174.700 -0.232 0.000 0.946 197 T CA 0.361 62.428 62.100 -0.056 0.000 1.025 197 T CB 0.059 68.897 68.868 -0.049 0.000 1.298 197 T HN 0.132 nan 8.240 nan 0.000 0.312 198 Q N 1.923 121.589 119.800 -0.224 0.000 2.334 198 Q HA -0.186 4.154 4.340 0.000 0.000 0.231 198 Q C -0.124 175.468 176.000 -0.681 0.000 0.887 198 Q CA 1.373 56.956 55.803 -0.367 0.000 1.261 198 Q CB -2.345 26.235 28.738 -0.262 0.000 1.788 198 Q HN 0.986 nan 8.270 nan 0.000 0.560 199 T N -1.600 112.624 114.554 -0.550 0.000 2.097 199 T HA -0.200 4.150 4.350 0.000 0.000 0.243 199 T C -0.014 174.448 174.700 -0.396 0.000 1.038 199 T CA 0.723 62.556 62.100 -0.445 0.000 1.640 199 T CB -0.506 68.260 68.868 -0.170 0.000 1.030 199 T HN 0.185 nan 8.240 nan 0.000 0.404 200 Y N 2.961 123.296 120.300 0.058 0.000 2.600 200 Y HA 0.445 4.995 4.550 0.000 0.000 0.351 200 Y C 1.480 177.547 175.900 0.278 0.000 1.042 200 Y CA -0.635 57.558 58.100 0.156 0.000 1.333 200 Y CB 0.527 39.013 38.460 0.044 0.000 1.172 200 Y HN 0.924 nan 8.280 nan 0.000 0.517 201 T N 0.976 115.742 114.554 0.354 0.000 2.895 201 T HA 0.613 4.963 4.350 0.000 0.000 0.283 201 T C -0.305 174.403 174.700 0.014 0.000 1.014 201 T CA -0.886 61.318 62.100 0.173 0.000 1.037 201 T CB 0.845 69.738 68.868 0.041 0.000 1.006 201 T HN 0.708 nan 8.240 nan 0.000 0.468 202 c N 3.204 121.544 118.600 -0.433 0.000 2.379 202 c HA 0.736 5.306 4.570 0.000 0.000 0.323 202 c C -0.271 173.520 174.090 -0.499 0.000 1.262 202 c CA -1.136 54.616 56.329 -0.961 0.000 1.581 202 c CB -0.736 40.744 42.510 -1.716 0.000 2.221 202 c HN 0.957 nan 8.230 nan 0.000 0.497 203 N N 2.303 120.760 118.700 -0.405 0.000 2.462 203 N HA 0.516 5.256 4.740 0.000 0.000 0.242 203 N C -0.614 174.747 175.510 -0.249 0.000 1.010 203 N CA -0.471 52.431 53.050 -0.247 0.000 0.939 203 N CB 1.421 39.812 38.487 -0.160 0.000 1.127 203 N HN 0.638 nan 8.380 nan 0.000 0.509 204 V N 1.266 121.045 119.914 -0.225 0.000 2.539 204 V HA 0.435 4.555 4.120 0.000 0.000 0.292 204 V C -0.160 175.845 176.094 -0.149 0.000 1.045 204 V CA -0.368 61.809 62.300 -0.204 0.000 0.945 204 V CB 1.549 33.240 31.823 -0.220 0.000 0.993 204 V HN 0.702 nan 8.190 nan 0.000 0.464 205 D N 1.664 121.985 120.400 -0.132 0.000 2.990 205 D HA 0.389 5.029 4.640 0.000 0.000 0.227 205 D C -1.314 174.966 176.300 -0.032 0.000 1.249 205 D CA -0.438 53.515 54.000 -0.077 0.000 0.891 205 D CB 1.643 42.400 40.800 -0.072 0.000 1.647 205 D HN 0.637 nan 8.370 nan 0.000 0.530 206 H N 2.481 121.473 119.070 -0.130 0.000 3.092 206 H HA 0.375 4.931 4.556 0.000 0.000 0.308 206 H C 0.058 175.344 175.328 -0.070 0.000 1.047 206 H CA -0.524 55.451 56.048 -0.121 0.000 1.466 206 H CB 1.128 30.811 29.762 -0.133 0.000 1.597 206 H HN 0.288 nan 8.280 nan 0.000 0.512 207 K N 3.635 123.907 120.400 -0.213 0.000 2.097 207 K HA -0.005 4.316 4.320 0.000 0.000 0.206 207 K C -1.024 175.406 176.600 -0.282 0.000 1.049 207 K CA 1.451 57.618 56.287 -0.200 0.000 0.933 207 K CB -0.610 31.817 32.500 -0.121 0.000 0.717 207 K HN 0.451 nan 8.250 nan 0.000 0.442 208 P HA -0.023 nan 4.420 nan 0.000 0.223 208 P C 0.964 178.084 177.300 -0.300 0.000 1.151 208 P CA 1.071 63.962 63.100 -0.348 0.000 0.787 208 P CB 0.248 31.744 31.700 -0.340 0.000 0.788 209 S N -1.403 114.028 115.700 -0.448 0.000 2.414 209 S HA -0.050 4.420 4.470 0.000 0.000 0.227 209 S C 1.012 175.565 174.600 -0.079 0.000 1.022 209 S CA 0.250 58.370 58.200 -0.132 0.000 0.958 209 S CB -0.931 62.299 63.200 0.050 0.000 0.797 209 S HN 0.209 nan 8.310 nan 0.000 0.493 210 N N 1.509 120.141 118.700 -0.114 0.000 2.747 210 N HA -0.141 4.599 4.740 0.000 0.000 0.249 210 N C -0.682 174.805 175.510 -0.039 0.000 1.107 210 N CA 0.952 53.961 53.050 -0.068 0.000 0.707 210 N CB -1.152 37.306 38.487 -0.050 0.000 1.054 210 N HN 0.573 nan 8.380 nan 0.000 0.555 211 T N -1.239 113.299 114.554 -0.027 0.000 2.797 211 T HA 0.673 5.023 4.350 0.000 0.000 0.279 211 T C -0.348 174.336 174.700 -0.026 0.000 0.991 211 T CA -0.707 61.387 62.100 -0.010 0.000 0.979 211 T CB 2.080 70.960 68.868 0.020 0.000 0.943 211 T HN 0.087 nan 8.240 nan 0.000 0.444 212 K N 2.461 122.838 120.400 -0.039 0.000 2.604 212 K HA 0.614 4.934 4.320 0.000 0.000 0.247 212 K C -1.242 175.320 176.600 -0.063 0.000 0.956 212 K CA -0.638 55.617 56.287 -0.054 0.000 0.896 212 K CB 1.949 34.421 32.500 -0.047 0.000 1.131 212 K HN 0.528 nan 8.250 nan 0.000 0.440 213 V N 2.594 122.456 119.914 -0.086 0.000 2.444 213 V HA 0.379 4.499 4.120 0.000 0.000 0.294 213 V C -0.786 175.237 176.094 -0.118 0.000 1.022 213 V CA -0.908 61.333 62.300 -0.098 0.000 0.850 213 V CB 1.638 33.390 31.823 -0.119 0.000 0.992 213 V HN 0.667 nan 8.190 nan 0.000 0.426 214 D N 4.126 124.467 120.400 -0.099 0.000 2.303 214 D HA 0.456 5.096 4.640 0.000 0.000 0.236 214 D C -0.433 175.811 176.300 -0.094 0.000 1.068 214 D CA -0.555 53.380 54.000 -0.109 0.000 0.830 214 D CB 2.835 43.588 40.800 -0.078 0.000 1.109 214 D HN 0.430 nan 8.370 nan 0.000 0.496 215 K N 0.809 121.139 120.400 -0.116 0.000 2.345 215 K HA 0.337 4.657 4.320 0.000 0.000 0.255 215 K C -0.882 175.699 176.600 -0.032 0.000 0.934 215 K CA -0.663 55.582 56.287 -0.069 0.000 0.801 215 K CB 1.527 33.981 32.500 -0.077 0.000 1.137 215 K HN 0.304 nan 8.250 nan 0.000 0.424 216 T N 2.373 116.939 114.554 0.019 0.000 2.770 216 T HA 0.370 4.721 4.350 0.000 0.000 0.297 216 T C -0.414 174.349 174.700 0.106 0.000 0.997 216 T CA -0.704 61.440 62.100 0.073 0.000 0.949 216 T CB 0.583 69.480 68.868 0.048 0.000 0.941 216 T HN 0.449 nan 8.240 nan 0.000 0.457 217 V N 3.698 123.717 119.914 0.176 0.000 2.649 217 V HA 0.546 4.666 4.120 0.000 0.000 0.292 217 V C -0.145 176.029 176.094 0.134 0.000 1.055 217 V CA -0.347 62.047 62.300 0.158 0.000 1.023 217 V CB 0.736 32.673 31.823 0.190 0.000 0.992 217 V HN 0.956 nan 8.190 nan 0.000 0.480 218 E N 5.396 125.651 120.200 0.092 0.000 2.191 218 E HA 0.509 4.860 4.350 0.000 0.000 0.274 218 E C -0.710 175.925 176.600 0.058 0.000 0.948 218 E CA -0.893 55.550 56.400 0.072 0.000 0.802 218 E CB 2.207 31.939 29.700 0.053 0.000 1.137 218 E HN 0.616 nan 8.360 nan 0.000 0.397 219 R N 0.000 120.533 120.500 0.054 0.000 2.786 219 R HA 0.000 4.340 4.340 0.000 0.000 0.208 219 R CA 0.000 56.124 56.100 0.041 0.000 0.921 219 R CB 0.000 30.323 30.300 0.039 0.000 0.687 219 R HN 0.000 nan 8.270 nan 0.000 0.535