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 2wuc_1_A DATA FIRST_RESID 16 DATA SEQUENCE IIGGSSSLPG SHPWLAAIYI GXXDSFcAGS LVHTcWVVSA AHcFPRDSVS DATA SEQUENCE VVLGQHFFNR TTDVTQTFGI EKYIPYTLYS VFNSDHDLVL IRLKKcATRS DATA SEQUENCE QFVQPICLPE PGSTFPAGHK cQIAGWGHLD ENVSGYSSSL REALVPLVAD DATA SEQUENCE HKcSEVYGAD ISPNMLcAYF DCSDAcQGDS GGPLAcEKNG VAYLYGIISW DATA SEQUENCE GDXGcRLHKP GVYTRVANYV DWINDRIRP 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.131 176.117 0.023 0.000 1.063 16 I CA 0.000 61.310 61.300 0.016 0.000 1.566 16 I CB 0.000 37.990 38.000 -0.017 0.000 1.214 17 I N 2.147 122.732 120.570 0.026 0.000 2.377 17 I HA 0.906 5.072 4.170 -0.006 0.000 0.293 17 I C 0.989 177.111 176.117 0.010 0.000 0.987 17 I CA 0.381 61.694 61.300 0.021 0.000 1.185 17 I CB 1.824 39.838 38.000 0.023 0.000 1.341 17 I HN 0.865 nan 8.210 nan 0.000 0.455 18 G N 3.051 111.850 108.800 -0.001 0.000 2.176 18 G HA2 -0.006 3.950 3.960 -0.006 0.000 0.252 18 G HA3 -0.006 3.950 3.960 -0.006 0.000 0.252 18 G C 0.201 175.092 174.900 -0.015 0.000 1.024 18 G CA -0.029 45.060 45.100 -0.018 0.000 0.755 18 G HN 1.390 nan 8.290 nan 0.000 0.507 19 G N -0.810 107.989 108.800 -0.001 0.000 2.568 19 G HA2 0.874 4.830 3.960 -0.006 0.000 0.313 19 G HA3 0.874 4.830 3.960 -0.006 0.000 0.313 19 G C 0.249 175.154 174.900 0.007 0.000 1.227 19 G CA 0.527 45.630 45.100 0.005 0.000 0.979 19 G HN 1.436 nan 8.290 nan 0.000 0.486 20 S N -1.045 114.663 115.700 0.015 0.000 2.669 20 S HA 0.551 5.017 4.470 -0.006 0.000 0.270 20 S C 0.510 175.127 174.600 0.027 0.000 1.225 20 S CA -0.242 57.970 58.200 0.020 0.000 0.991 20 S CB 1.497 64.710 63.200 0.022 0.000 0.987 20 S HN 0.836 nan 8.310 nan 0.000 0.552 21 S N 1.337 117.057 115.700 0.034 0.000 2.481 21 S HA 0.328 4.795 4.470 -0.006 0.000 0.276 21 S C 0.017 174.652 174.600 0.058 0.000 1.247 21 S CA -0.698 57.529 58.200 0.046 0.000 1.053 21 S CB -0.640 62.596 63.200 0.059 0.000 0.925 21 S HN 0.697 nan 8.310 nan 0.000 0.491 22 S N 5.231 120.975 115.700 0.073 0.000 2.565 22 S HA 0.348 4.814 4.470 -0.006 0.000 0.276 22 S C 0.126 174.784 174.600 0.098 0.000 1.326 22 S CA -0.672 57.577 58.200 0.082 0.000 1.045 22 S CB 0.390 63.664 63.200 0.123 0.000 0.918 22 S HN 0.682 nan 8.310 nan 0.000 0.505 23 L N 4.018 125.229 121.223 -0.019 0.000 2.418 23 L HA 0.356 4.693 4.340 -0.006 0.000 0.265 23 L C -1.877 174.852 176.870 -0.234 0.000 1.143 23 L CA -2.210 52.577 54.840 -0.090 0.000 0.809 23 L CB 0.170 42.172 42.059 -0.094 0.000 1.124 23 L HN 0.375 nan 8.230 nan 0.000 0.456 24 P HA -0.001 nan 4.420 nan 0.000 0.263 24 P C 0.638 177.922 177.300 -0.026 0.000 1.195 24 P CA 0.666 63.504 63.100 -0.437 0.000 0.762 24 P CB 0.946 32.431 31.700 -0.358 0.000 0.799 25 G N 2.603 111.429 108.800 0.044 0.000 2.175 25 G HA2 -0.332 3.624 3.960 -0.006 0.000 0.244 25 G HA3 -0.332 3.624 3.960 -0.006 0.000 0.244 25 G C 1.260 175.935 174.900 -0.376 0.000 0.982 25 G CA 0.459 45.415 45.100 -0.241 0.000 0.641 25 G HN 0.613 nan 8.290 nan 0.000 0.527 26 S N 0.005 115.488 115.700 -0.360 0.000 2.370 26 S HA -0.118 4.349 4.470 -0.006 0.000 0.226 26 S C 1.114 175.198 174.600 -0.861 0.000 1.033 26 S CA 1.692 59.540 58.200 -0.587 0.000 1.011 26 S CB -0.260 62.560 63.200 -0.634 0.000 0.852 26 S HN 0.668 nan 8.310 nan 0.000 0.457 27 H N 0.862 119.732 119.070 -0.332 0.000 2.348 27 H HA 0.299 4.851 4.556 -0.007 0.000 0.232 27 H C -1.965 172.908 175.328 -0.758 0.000 1.419 27 H CA -1.674 54.015 56.048 -0.598 0.000 1.416 27 H CB 0.891 30.502 29.762 -0.251 0.000 1.510 27 H HN 0.410 nan 8.280 nan 0.000 0.507 28 P HA -0.208 nan 4.420 nan 0.000 0.216 28 P C 1.230 178.373 177.300 -0.262 0.000 1.154 28 P CA 1.552 64.362 63.100 -0.484 0.000 0.865 28 P CB -0.087 31.325 31.700 -0.480 0.000 0.789 29 W N -0.653 120.718 121.300 0.118 0.000 2.699 29 W HA 0.247 4.904 4.660 -0.006 0.000 0.249 29 W C 0.683 177.283 176.519 0.135 0.000 1.280 29 W CA -0.722 56.689 57.345 0.110 0.000 1.345 29 W CB -1.911 27.597 29.460 0.080 0.000 1.128 29 W HN -0.189 nan 8.180 nan 0.000 0.642 30 L N 2.339 123.691 121.223 0.215 0.000 2.462 30 L HA 0.419 4.755 4.340 -0.006 0.000 0.272 30 L C 0.215 177.267 176.870 0.302 0.000 1.166 30 L CA -0.679 54.325 54.840 0.273 0.000 0.880 30 L CB 0.196 42.366 42.059 0.186 0.000 1.142 30 L HN 0.128 nan 8.230 nan 0.000 0.473 31 A N 4.878 127.872 122.820 0.291 0.000 2.330 31 A HA 0.861 5.177 4.320 -0.006 0.000 0.327 31 A C -0.532 177.203 177.584 0.252 0.000 1.155 31 A CA -0.209 51.980 52.037 0.253 0.000 0.803 31 A CB 1.114 20.218 19.000 0.173 0.000 1.208 31 A HN 1.021 nan 8.150 nan 0.000 0.477 32 A N 2.543 125.483 122.820 0.199 0.000 2.249 32 A HA 0.659 4.976 4.320 -0.006 0.000 0.314 32 A C -0.488 176.989 177.584 -0.180 0.000 1.290 32 A CA -0.296 51.755 52.037 0.024 0.000 0.893 32 A CB -0.146 18.850 19.000 -0.008 0.000 1.165 32 A HN 0.712 nan 8.150 nan 0.000 0.530 33 I N 3.320 123.557 120.570 -0.556 0.000 2.371 33 I HA 0.189 4.355 4.170 -0.006 0.000 0.282 33 I C -1.205 174.545 176.117 -0.611 0.000 1.031 33 I CA -0.344 60.703 61.300 -0.422 0.000 1.180 33 I CB 0.570 38.400 38.000 -0.282 0.000 1.336 33 I HN 0.591 nan 8.210 nan 0.000 0.467 34 Y N 6.668 126.910 120.300 -0.096 0.000 2.504 34 Y HA 0.377 4.924 4.550 -0.006 0.000 0.351 34 Y C 0.465 176.324 175.900 -0.069 0.000 0.988 34 Y CA -0.353 57.740 58.100 -0.012 0.000 1.239 34 Y CB 0.454 38.915 38.460 0.001 0.000 1.128 34 Y HN 0.421 nan 8.280 nan 0.000 0.525 35 I N 4.438 124.978 120.570 -0.050 0.000 2.377 35 I HA 0.402 4.568 4.170 -0.006 0.000 0.282 35 I C 0.817 176.911 176.117 -0.039 0.000 1.091 35 I CA -0.335 60.886 61.300 -0.133 0.000 1.207 35 I CB -0.096 37.652 38.000 -0.419 0.000 1.429 35 I HN 0.868 nan 8.210 nan 0.000 0.491 40 S N 0.170 115.958 115.700 0.148 0.000 2.671 40 S HA 0.676 5.142 4.470 -0.006 0.000 0.272 40 S C -0.435 174.292 174.600 0.212 0.000 1.174 40 S CA -0.277 58.036 58.200 0.188 0.000 1.004 40 S CB 1.311 64.550 63.200 0.065 0.000 1.077 40 S HN 0.212 nan 8.310 nan 0.000 0.553 41 F N -0.531 119.421 119.950 0.003 0.000 2.641 41 F HA 0.607 5.131 4.527 -0.004 0.000 0.308 41 F C -1.145 174.590 175.800 -0.107 0.000 1.105 41 F CA -0.586 57.316 58.000 -0.163 0.000 0.964 41 F CB 1.010 39.783 39.000 -0.377 0.000 1.294 41 F HN 0.652 nan 8.300 nan 0.000 0.442 42 c N 2.428 120.368 118.600 -1.099 0.000 3.318 42 c HA 0.970 5.536 4.570 -0.006 0.000 0.322 42 c C -0.323 173.214 174.090 -0.921 0.000 1.398 42 c CA -0.209 55.704 56.329 -0.694 0.000 1.339 42 c CB 1.332 43.590 42.510 -0.420 0.000 1.668 42 c HN 1.138 nan 8.230 nan 0.000 0.462 43 A N 0.254 122.868 122.820 -0.345 0.000 2.347 43 A HA 1.054 5.371 4.320 -0.006 0.000 0.301 43 A C -0.159 177.411 177.584 -0.024 0.000 1.163 43 A CA 0.178 52.145 52.037 -0.117 0.000 0.860 43 A CB 1.291 20.371 19.000 0.133 0.000 1.367 43 A HN 1.877 nan 8.150 nan 0.000 0.461 44 G N -1.575 107.270 108.800 0.074 0.000 2.550 44 G HA2 0.545 4.501 3.960 -0.006 0.000 0.293 44 G HA3 0.545 4.501 3.960 -0.006 0.000 0.293 44 G C -1.371 173.622 174.900 0.156 0.000 1.402 44 G CA -0.160 44.997 45.100 0.095 0.000 0.784 44 G HN 1.023 nan 8.290 nan 0.000 0.482 45 S N -0.475 115.316 115.700 0.152 0.000 2.519 45 S HA 0.520 4.987 4.470 -0.006 0.000 0.309 45 S C -0.702 174.009 174.600 0.185 0.000 1.100 45 S CA -0.467 57.850 58.200 0.195 0.000 1.059 45 S CB 1.654 64.939 63.200 0.141 0.000 1.008 45 S HN 0.737 nan 8.310 nan 0.000 0.478 46 L N 4.980 126.339 121.223 0.226 0.000 2.313 46 L HA 0.404 4.740 4.340 -0.006 0.000 0.282 46 L C 0.657 177.641 176.870 0.190 0.000 1.092 46 L CA 0.254 55.209 54.840 0.192 0.000 0.831 46 L CB 0.865 43.033 42.059 0.180 0.000 1.159 46 L HN 0.614 nan 8.230 nan 0.000 0.442 47 V N 1.630 121.657 119.914 0.188 0.000 3.477 47 V HA 0.421 4.537 4.120 -0.006 0.000 0.297 47 V C 0.242 176.474 176.094 0.229 0.000 1.433 47 V CA -0.046 62.352 62.300 0.162 0.000 1.052 47 V CB -0.672 31.223 31.823 0.121 0.000 0.895 47 V HN 0.886 nan 8.190 nan 0.000 0.438 48 H N -0.992 118.160 119.070 0.136 0.000 3.042 48 H HA 0.241 4.794 4.556 -0.006 0.000 0.346 48 H C 0.714 176.103 175.328 0.102 0.000 1.294 48 H CA 0.450 56.584 56.048 0.145 0.000 1.141 48 H CB 2.243 32.155 29.762 0.250 0.000 1.872 48 H HN -0.069 nan 8.280 nan 0.000 0.541 49 T N 0.741 115.095 114.554 -0.333 0.000 2.737 49 T HA -0.126 4.220 4.350 -0.006 0.000 0.269 49 T C 1.226 175.882 174.700 -0.075 0.000 1.040 49 T CA 2.156 64.143 62.100 -0.188 0.000 1.142 49 T CB -0.391 68.319 68.868 -0.262 0.000 0.861 49 T HN 0.544 nan 8.240 nan 0.000 0.456 50 c N 0.014 118.706 118.600 0.153 0.000 3.125 50 c HA 0.490 5.056 4.570 -0.006 0.000 0.284 50 c C -0.448 173.436 174.090 -0.344 0.000 1.386 50 c CA -1.468 54.769 56.329 -0.153 0.000 1.763 50 c CB -1.183 41.191 42.510 -0.226 0.000 2.377 50 c HN 0.580 nan 8.230 nan 0.000 0.620 51 W N -0.258 121.086 121.300 0.073 0.000 2.819 51 W HA 0.666 5.322 4.660 -0.006 0.000 0.337 51 W C -0.702 175.824 176.519 0.012 0.000 1.077 51 W CA -0.578 56.770 57.345 0.005 0.000 1.226 51 W CB 1.154 30.592 29.460 -0.037 0.000 1.419 51 W HN -0.325 nan 8.180 nan 0.000 0.502 52 V N 3.184 123.251 119.914 0.256 0.000 2.735 52 V HA 0.534 4.650 4.120 -0.006 0.000 0.310 52 V C -0.762 175.432 176.094 0.167 0.000 1.061 52 V CA -1.120 61.282 62.300 0.169 0.000 0.913 52 V CB 2.038 33.920 31.823 0.098 0.000 1.005 52 V HN 0.267 nan 8.190 nan 0.000 0.428 53 V N 3.379 123.372 119.914 0.131 0.000 2.398 53 V HA 0.749 4.865 4.120 -0.006 0.000 0.286 53 V C 0.131 176.266 176.094 0.069 0.000 1.026 53 V CA 0.081 62.438 62.300 0.096 0.000 0.868 53 V CB 1.481 33.355 31.823 0.085 0.000 0.982 53 V HN 0.947 nan 8.190 nan 0.000 0.443 54 S N 3.188 118.910 115.700 0.037 0.000 2.840 54 S HA 0.891 5.357 4.470 -0.006 0.000 0.307 54 S C -0.655 173.934 174.600 -0.018 0.000 1.180 54 S CA 0.033 58.248 58.200 0.026 0.000 0.846 54 S CB 1.845 65.085 63.200 0.067 0.000 1.233 54 S HN 1.109 nan 8.310 nan 0.000 0.548 55 A N 0.727 123.521 122.820 -0.043 0.000 2.290 55 A HA 0.750 5.067 4.320 -0.006 0.000 0.310 55 A C 1.139 178.627 177.584 -0.159 0.000 1.202 55 A CA 0.098 52.070 52.037 -0.108 0.000 0.837 55 A CB 0.482 19.400 19.000 -0.137 0.000 1.139 55 A HN 1.307 nan 8.150 nan 0.000 0.509 56 A N 1.842 124.525 122.820 -0.229 0.000 1.883 56 A HA -0.200 4.116 4.320 -0.006 0.000 0.217 56 A C 1.854 179.311 177.584 -0.212 0.000 1.186 56 A CA 1.931 53.736 52.037 -0.387 0.000 0.624 56 A CB -1.203 17.107 19.000 -1.150 0.000 0.822 56 A HN 1.156 nan 8.150 nan 0.000 0.444 57 H N -1.240 117.796 119.070 -0.058 0.000 2.518 57 H HA -0.152 4.400 4.556 -0.007 0.000 0.294 57 H C 1.852 177.192 175.328 0.020 0.000 1.083 57 H CA 1.494 57.587 56.048 0.076 0.000 1.264 57 H CB -1.000 28.824 29.762 0.103 0.000 1.370 57 H HN 0.440 nan 8.280 nan 0.000 0.560 58 c N 0.292 118.648 118.600 -0.406 0.000 2.446 58 c HA 0.135 4.702 4.570 -0.006 0.000 0.279 58 c C 0.909 174.692 174.090 -0.512 0.000 1.366 58 c CA 0.038 56.106 56.329 -0.436 0.000 1.763 58 c CB -1.110 41.093 42.510 -0.512 0.000 1.929 58 c HN 0.304 nan 8.230 nan 0.000 0.509 59 F N 0.122 119.923 119.950 -0.248 0.000 2.523 59 F HA 0.473 4.997 4.527 -0.005 0.000 0.329 59 F C -1.963 173.787 175.800 -0.083 0.000 1.061 59 F CA -2.320 55.515 58.000 -0.276 0.000 0.967 59 F CB -0.324 38.361 39.000 -0.525 0.000 1.218 59 F HN -0.227 nan 8.300 nan 0.000 0.480 60 P HA 0.201 nan 4.420 nan 0.000 0.264 60 P C 0.387 177.806 177.300 0.199 0.000 1.193 60 P CA -0.085 63.112 63.100 0.162 0.000 0.763 60 P CB 0.695 32.455 31.700 0.099 0.000 0.810 61 R N 1.495 122.132 120.500 0.229 0.000 2.139 61 R HA -0.164 4.172 4.340 -0.006 0.000 0.243 61 R C 1.026 177.416 176.300 0.150 0.000 1.145 61 R CA 1.416 57.658 56.100 0.238 0.000 0.976 61 R CB -0.264 30.133 30.300 0.162 0.000 0.866 61 R HN 0.528 nan 8.270 nan 0.000 0.449 62 D N -0.227 120.236 120.400 0.105 0.000 2.263 62 D HA -0.099 4.537 4.640 -0.006 0.000 0.208 62 D C 1.546 177.888 176.300 0.070 0.000 0.971 62 D CA 1.380 55.424 54.000 0.073 0.000 0.867 62 D CB -0.061 40.770 40.800 0.052 0.000 0.929 62 D HN 0.246 nan 8.370 nan 0.000 0.492 63 S N -0.661 115.088 115.700 0.082 0.000 2.605 63 S HA 0.144 4.610 4.470 -0.006 0.000 0.217 63 S C 0.428 175.070 174.600 0.071 0.000 0.958 63 S CA -0.487 57.752 58.200 0.065 0.000 0.919 63 S CB 0.167 63.401 63.200 0.056 0.000 0.780 63 S HN -0.132 nan 8.310 nan 0.000 0.507 64 V N 1.753 121.727 119.914 0.099 0.000 2.417 64 V HA 0.671 4.788 4.120 -0.006 0.000 0.291 64 V C -0.236 175.932 176.094 0.124 0.000 1.024 64 V CA -0.513 61.855 62.300 0.115 0.000 0.861 64 V CB 1.440 33.372 31.823 0.182 0.000 0.985 64 V HN 0.381 nan 8.190 nan 0.000 0.436 65 S N 4.099 119.882 115.700 0.138 0.000 2.532 65 S HA 0.779 5.245 4.470 -0.006 0.000 0.299 65 S C -1.044 173.675 174.600 0.198 0.000 1.105 65 S CA -0.452 57.842 58.200 0.156 0.000 1.018 65 S CB 1.687 64.963 63.200 0.126 0.000 1.021 65 S HN 0.450 nan 8.310 nan 0.000 0.483 66 V N 5.257 125.292 119.914 0.201 0.000 2.448 66 V HA 0.584 4.700 4.120 -0.006 0.000 0.295 66 V C -0.540 175.714 176.094 0.267 0.000 1.025 66 V CA -0.587 61.834 62.300 0.201 0.000 0.859 66 V CB 1.659 33.583 31.823 0.167 0.000 0.988 66 V HN 0.744 nan 8.190 nan 0.000 0.431 67 V N 6.360 126.420 119.914 0.243 0.000 2.555 67 V HA 0.560 4.676 4.120 -0.006 0.000 0.302 67 V C -0.269 175.971 176.094 0.243 0.000 1.038 67 V CA -0.563 61.879 62.300 0.237 0.000 0.887 67 V CB 1.894 33.835 31.823 0.198 0.000 0.991 67 V HN 0.630 nan 8.190 nan 0.000 0.434 68 L N 3.057 124.440 121.223 0.268 0.000 2.342 68 L HA 0.758 5.094 4.340 -0.006 0.000 0.271 68 L C 1.179 178.182 176.870 0.221 0.000 1.008 68 L CA -0.090 54.904 54.840 0.256 0.000 0.818 68 L CB 1.768 43.993 42.059 0.277 0.000 1.296 68 L HN 0.900 nan 8.230 nan 0.000 0.427 69 G N 1.156 110.094 108.800 0.231 0.000 2.179 69 G HA2 -0.296 3.660 3.960 -0.006 0.000 0.260 69 G HA3 -0.296 3.660 3.960 -0.006 0.000 0.260 69 G C 0.271 175.304 174.900 0.222 0.000 0.977 69 G CA 0.207 45.441 45.100 0.223 0.000 0.641 69 G HN 0.641 nan 8.290 nan 0.000 0.533 70 Q N -0.502 119.455 119.800 0.261 0.000 2.330 70 Q HA 0.382 4.719 4.340 -0.006 0.000 0.279 70 Q C 1.089 177.363 176.000 0.458 0.000 1.024 70 Q CA 0.527 56.483 55.803 0.256 0.000 0.900 70 Q CB 0.392 29.196 28.738 0.110 0.000 1.221 70 Q HN 0.612 nan 8.270 nan 0.000 0.396 71 H N 2.798 122.001 119.070 0.221 0.000 2.381 71 H HA 0.271 4.824 4.556 -0.006 0.000 0.252 71 H C -0.879 174.512 175.328 0.105 0.000 0.920 71 H CA 0.259 56.387 56.048 0.132 0.000 1.100 71 H CB 0.442 30.093 29.762 -0.186 0.000 1.435 71 H HN 0.499 nan 8.280 nan 0.000 0.454 72 F N 0.824 120.842 119.950 0.112 0.000 2.421 72 F HA 0.229 4.754 4.527 -0.003 0.000 0.337 72 F C -0.136 175.639 175.800 -0.041 0.000 1.105 72 F CA -1.110 56.909 58.000 0.032 0.000 1.049 72 F CB 0.587 39.593 39.000 0.009 0.000 1.139 72 F HN -0.010 nan 8.300 nan 0.000 0.479 73 F N 3.862 123.766 119.950 -0.078 0.000 2.623 73 F HA 0.012 4.534 4.527 -0.009 0.000 0.383 73 F C 1.220 176.904 175.800 -0.194 0.000 1.077 73 F CA 0.144 57.908 58.000 -0.393 0.000 1.268 73 F CB -0.085 38.731 39.000 -0.307 0.000 1.053 73 F HN 0.674 nan 8.300 nan 0.000 0.571 74 N N 2.597 120.790 118.700 -0.844 0.000 2.721 74 N HA -0.250 4.486 4.740 -0.006 0.000 0.249 74 N C -1.403 173.902 175.510 -0.342 0.000 1.072 74 N CA 0.633 53.270 53.050 -0.688 0.000 0.710 74 N CB -0.541 37.486 38.487 -0.766 0.000 0.993 74 N HN 0.401 nan 8.380 nan 0.000 0.547 75 R N 0.070 120.453 120.500 -0.194 0.000 2.513 75 R HA 0.424 4.760 4.340 -0.006 0.000 0.301 75 R C -0.050 176.216 176.300 -0.058 0.000 0.968 75 R CA -0.440 55.608 56.100 -0.086 0.000 0.872 75 R CB 0.911 31.232 30.300 0.034 0.000 1.177 75 R HN 0.315 nan 8.270 nan 0.000 0.444 76 T N -0.896 113.610 114.554 -0.079 0.000 2.909 76 T HA 0.622 4.968 4.350 -0.006 0.000 0.286 76 T C 0.688 175.369 174.700 -0.032 0.000 1.002 76 T CA -0.411 61.652 62.100 -0.062 0.000 1.074 76 T CB 1.548 70.362 68.868 -0.090 0.000 0.984 76 T HN 0.637 nan 8.240 nan 0.000 0.495 77 T N -1.478 113.060 114.554 -0.026 0.000 2.626 77 T HA 0.413 4.759 4.350 -0.006 0.000 0.279 77 T C 0.180 174.847 174.700 -0.055 0.000 0.983 77 T CA -0.277 61.805 62.100 -0.030 0.000 1.059 77 T CB 1.111 69.969 68.868 -0.017 0.000 1.396 77 T HN 0.586 nan 8.240 nan 0.000 0.519 78 D N 0.331 120.688 120.400 -0.071 0.000 2.340 78 D HA 0.003 4.640 4.640 -0.006 0.000 0.220 78 D C 1.604 177.849 176.300 -0.091 0.000 1.039 78 D CA 0.700 54.657 54.000 -0.071 0.000 0.866 78 D CB -0.119 40.643 40.800 -0.064 0.000 0.913 78 D HN 0.499 nan 8.370 nan 0.000 0.523 79 V N -2.294 117.538 119.914 -0.137 0.000 3.477 79 V HA 0.230 4.347 4.120 -0.006 0.000 0.297 79 V C 0.705 176.772 176.094 -0.046 0.000 1.433 79 V CA 0.066 62.277 62.300 -0.149 0.000 1.052 79 V CB -0.402 31.130 31.823 -0.484 0.000 0.895 79 V HN 0.150 nan 8.190 nan 0.000 0.438 80 T N -0.324 114.212 114.554 -0.030 0.000 2.889 80 T HA 0.632 4.978 4.350 -0.006 0.000 0.291 80 T C -0.402 174.303 174.700 0.008 0.000 0.995 80 T CA -0.259 61.854 62.100 0.021 0.000 1.092 80 T CB 1.657 70.532 68.868 0.012 0.000 0.954 80 T HN 0.505 nan 8.240 nan 0.000 0.506 81 Q N 1.739 121.574 119.800 0.058 0.000 2.339 81 Q HA 0.373 4.709 4.340 -0.006 0.000 0.268 81 Q C -0.835 175.109 176.000 -0.094 0.000 1.027 81 Q CA -0.596 55.190 55.803 -0.028 0.000 0.759 81 Q CB 1.932 30.781 28.738 0.185 0.000 1.244 81 Q HN 0.718 nan 8.270 nan 0.000 0.464 82 T N 3.185 117.549 114.554 -0.317 0.000 2.799 82 T HA 0.587 4.934 4.350 -0.006 0.000 0.286 82 T C -0.706 173.692 174.700 -0.503 0.000 0.973 82 T CA -0.139 61.827 62.100 -0.224 0.000 1.035 82 T CB 0.300 69.081 68.868 -0.145 0.000 0.932 82 T HN 0.226 nan 8.240 nan 0.000 0.469 83 F N 0.459 120.421 119.950 0.021 0.000 2.603 83 F HA 0.713 5.237 4.527 -0.006 0.000 0.317 83 F C 0.800 176.609 175.800 0.016 0.000 1.066 83 F CA -1.124 56.883 58.000 0.011 0.000 0.941 83 F CB 1.576 40.580 39.000 0.007 0.000 1.291 83 F HN 0.678 nan 8.300 nan 0.000 0.472 84 G N 0.289 109.211 108.800 0.204 0.000 2.491 84 G HA2 0.677 4.633 3.960 -0.006 0.000 0.327 84 G HA3 0.677 4.633 3.960 -0.006 0.000 0.327 84 G C -1.154 173.815 174.900 0.115 0.000 1.189 84 G CA -0.855 44.320 45.100 0.124 0.000 0.956 84 G HN 0.799 nan 8.290 nan 0.000 0.491 85 I N -2.466 118.156 120.570 0.087 0.000 2.562 85 I HA 0.578 4.744 4.170 -0.006 0.000 0.301 85 I C 0.319 176.445 176.117 0.014 0.000 1.003 85 I CA -0.896 60.432 61.300 0.047 0.000 1.127 85 I CB 2.505 40.564 38.000 0.098 0.000 1.304 85 I HN 0.339 nan 8.210 nan 0.000 0.446 86 E N 3.725 123.891 120.200 -0.055 0.000 2.190 86 E HA 0.078 4.425 4.350 -0.006 0.000 0.191 86 E C -0.402 176.155 176.600 -0.071 0.000 0.978 86 E CA 0.834 57.192 56.400 -0.070 0.000 0.839 86 E CB 0.224 29.850 29.700 -0.124 0.000 0.787 86 E HN 0.774 nan 8.360 nan 0.000 0.473 87 K N -0.461 119.890 120.400 -0.081 0.000 2.675 87 K HA 0.222 4.539 4.320 -0.006 0.000 0.280 87 K C -1.452 175.120 176.600 -0.048 0.000 0.993 87 K CA -0.883 55.341 56.287 -0.105 0.000 0.863 87 K CB 0.373 32.799 32.500 -0.124 0.000 1.438 87 K HN -0.087 nan 8.250 nan 0.000 0.389 88 Y N 0.014 120.249 120.300 -0.108 0.000 2.328 88 Y HA 0.649 5.195 4.550 -0.006 0.000 0.333 88 Y C -0.729 175.094 175.900 -0.127 0.000 0.958 88 Y CA -1.283 56.683 58.100 -0.223 0.000 1.167 88 Y CB 0.983 39.105 38.460 -0.563 0.000 1.151 88 Y HN 0.455 nan 8.280 nan 0.000 0.470 89 I N 6.737 127.354 120.570 0.078 0.000 2.307 89 I HA 0.368 4.534 4.170 -0.006 0.000 0.287 89 I C -2.387 173.826 176.117 0.160 0.000 1.054 89 I CA -2.137 59.227 61.300 0.107 0.000 1.218 89 I CB 1.038 39.127 38.000 0.150 0.000 1.398 89 I HN 0.429 nan 8.210 nan 0.000 0.475 90 P HA -0.013 nan 4.420 nan 0.000 0.274 90 P C -0.768 176.593 177.300 0.102 0.000 1.246 90 P CA -0.303 62.822 63.100 0.041 0.000 0.795 90 P CB 0.382 32.086 31.700 0.008 0.000 1.006 91 Y N 1.022 121.197 120.300 -0.208 0.000 2.610 91 Y HA -0.093 4.454 4.550 -0.006 0.000 0.332 91 Y C 1.685 177.416 175.900 -0.282 0.000 1.201 91 Y CA 0.925 58.686 58.100 -0.565 0.000 1.465 91 Y CB -0.322 37.741 38.460 -0.661 0.000 1.283 91 Y HN 0.418 nan 8.280 nan 0.000 0.563 92 T N 5.282 119.307 114.554 -0.881 0.000 2.649 92 T HA -0.266 4.080 4.350 -0.006 0.000 0.268 92 T C 1.533 176.001 174.700 -0.386 0.000 1.036 92 T CA 2.211 64.002 62.100 -0.515 0.000 1.157 92 T CB -0.311 68.241 68.868 -0.527 0.000 0.861 92 T HN 0.668 nan 8.240 nan 0.000 0.445 93 L N -0.127 120.766 121.223 -0.550 0.000 2.653 93 L HA 0.301 4.638 4.340 -0.006 0.000 0.232 93 L C 0.369 177.274 176.870 0.059 0.000 1.169 93 L CA -0.509 54.215 54.840 -0.192 0.000 0.951 93 L CB -0.498 41.434 42.059 -0.212 0.000 1.181 93 L HN 0.248 nan 8.230 nan 0.000 0.460 94 Y N 1.732 122.041 120.300 0.015 0.000 2.511 94 Y HA 0.153 4.699 4.550 -0.006 0.000 0.332 94 Y C 0.672 176.597 175.900 0.041 0.000 1.177 94 Y CA -0.479 57.685 58.100 0.108 0.000 1.422 94 Y CB 0.891 39.400 38.460 0.083 0.000 1.271 94 Y HN 0.072 nan 8.280 nan 0.000 0.550 95 S N 5.623 120.925 115.700 -0.664 0.000 2.519 95 S HA 0.346 4.812 4.470 -0.006 0.000 0.309 95 S C 0.428 174.577 174.600 -0.752 0.000 1.100 95 S CA -0.319 57.571 58.200 -0.517 0.000 1.059 95 S CB 0.983 64.035 63.200 -0.247 0.000 1.008 95 S HN 0.995 nan 8.310 nan 0.000 0.478 96 V N 1.360 120.939 119.914 -0.559 0.000 2.867 96 V HA 0.082 4.198 4.120 -0.006 0.000 0.260 96 V C 1.060 177.005 176.094 -0.248 0.000 1.099 96 V CA 1.142 63.214 62.300 -0.379 0.000 1.122 96 V CB -1.376 30.252 31.823 -0.324 0.000 0.708 96 V HN 0.795 nan 8.190 nan 0.000 0.490 97 F N 1.536 121.405 119.950 -0.136 0.000 2.664 97 F HA 0.475 4.998 4.527 -0.007 0.000 0.301 97 F C 0.633 176.349 175.800 -0.139 0.000 1.126 97 F CA -0.957 56.979 58.000 -0.107 0.000 1.373 97 F CB -1.071 37.886 39.000 -0.073 0.000 1.042 97 F HN 0.439 nan 8.300 nan 0.000 0.535 98 N N -1.046 117.610 118.700 -0.072 0.000 2.521 98 N HA 0.172 4.909 4.740 -0.006 0.000 0.269 98 N C 0.571 175.935 175.510 -0.244 0.000 1.079 98 N CA 0.530 53.496 53.050 -0.140 0.000 0.980 98 N CB 1.296 39.712 38.487 -0.118 0.000 1.667 98 N HN -0.020 nan 8.380 nan 0.000 0.498 99 S N 0.650 116.224 115.700 -0.210 0.000 2.508 99 S HA -0.341 4.125 4.470 -0.006 0.000 0.259 99 S C 0.261 174.811 174.600 -0.082 0.000 1.344 99 S CA 1.909 59.915 58.200 -0.323 0.000 1.576 99 S CB -1.723 60.970 63.200 -0.844 0.000 2.095 99 S HN 0.807 nan 8.310 nan 0.000 0.730 100 D N 0.912 121.263 120.400 -0.080 0.000 2.229 100 D HA 0.460 5.096 4.640 -0.006 0.000 0.249 100 D C 0.545 176.883 176.300 0.062 0.000 1.027 100 D CA -0.086 53.855 54.000 -0.098 0.000 0.923 100 D CB 0.238 40.904 40.800 -0.224 0.000 1.174 100 D HN 0.307 nan 8.370 nan 0.000 0.443 101 H N 0.962 120.096 119.070 0.107 0.000 2.690 101 H HA -0.202 4.350 4.556 -0.006 0.000 0.309 101 H C -0.590 174.763 175.328 0.042 0.000 1.138 101 H CA 0.845 56.905 56.048 0.020 0.000 1.142 101 H CB -1.360 28.483 29.762 0.134 0.000 1.410 101 H HN 0.427 nan 8.280 nan 0.000 0.409 102 D N 0.918 121.399 120.400 0.136 0.000 2.489 102 D HA 0.334 4.970 4.640 -0.006 0.000 0.237 102 D C 0.075 176.313 176.300 -0.103 0.000 1.212 102 D CA -0.101 53.954 54.000 0.091 0.000 1.058 102 D CB -0.363 40.561 40.800 0.207 0.000 1.098 102 D HN 0.307 nan 8.370 nan 0.000 0.509 103 L N 3.149 124.232 121.223 -0.234 0.000 2.505 103 L HA 0.646 4.983 4.340 -0.006 0.000 0.259 103 L C -2.014 174.745 176.870 -0.186 0.000 0.952 103 L CA -0.719 53.970 54.840 -0.252 0.000 0.840 103 L CB 2.226 43.988 42.059 -0.496 0.000 1.358 103 L HN -0.040 nan 8.230 nan 0.000 0.409 104 V N 5.281 125.140 119.914 -0.091 0.000 2.969 104 V HA 0.583 4.699 4.120 -0.006 0.000 0.304 104 V C -1.590 174.517 176.094 0.021 0.000 1.192 104 V CA -0.478 61.788 62.300 -0.057 0.000 0.962 104 V CB 2.344 34.041 31.823 -0.211 0.000 1.045 104 V HN 0.770 nan 8.190 nan 0.000 0.428 105 L N 6.719 128.005 121.223 0.105 0.000 2.296 105 L HA 0.617 4.953 4.340 -0.006 0.000 0.286 105 L C -0.648 176.355 176.870 0.223 0.000 1.023 105 L CA -0.506 54.445 54.840 0.186 0.000 0.812 105 L CB 1.701 43.834 42.059 0.123 0.000 1.223 105 L HN 0.504 nan 8.230 nan 0.000 0.421 106 I N 3.861 124.551 120.570 0.200 0.000 2.362 106 I HA 0.384 4.551 4.170 -0.006 0.000 0.289 106 I C 0.078 176.159 176.117 -0.060 0.000 0.994 106 I CA -0.526 60.806 61.300 0.052 0.000 1.158 106 I CB 1.719 39.710 38.000 -0.014 0.000 1.315 106 I HN 0.565 nan 8.210 nan 0.000 0.451 107 R N 7.247 127.556 120.500 -0.318 0.000 2.198 107 R HA 0.509 4.845 4.340 -0.006 0.000 0.339 107 R C -0.718 175.324 176.300 -0.430 0.000 1.020 107 R CA -0.561 55.061 56.100 -0.797 0.000 0.864 107 R CB 0.663 30.354 30.300 -1.015 0.000 1.105 107 R HN 0.634 nan 8.270 nan 0.000 0.463 108 L N 3.513 124.491 121.223 -0.410 0.000 2.472 108 L HA 0.222 4.558 4.340 -0.006 0.000 0.260 108 L C 0.483 177.244 176.870 -0.181 0.000 1.209 108 L CA -0.082 54.608 54.840 -0.250 0.000 0.817 108 L CB 0.424 42.242 42.059 -0.402 0.000 1.106 108 L HN 0.478 nan 8.230 nan 0.000 0.479 109 K N 1.527 121.919 120.400 -0.013 0.000 2.172 109 K HA 0.227 4.543 4.320 -0.006 0.000 0.276 109 K C -0.547 176.110 176.600 0.095 0.000 1.013 109 K CA -0.843 55.462 56.287 0.029 0.000 0.913 109 K CB 0.951 33.495 32.500 0.073 0.000 1.055 109 K HN 0.312 nan 8.250 nan 0.000 0.461 110 K N 1.982 122.404 120.400 0.037 0.000 2.472 110 K HA -0.020 4.296 4.320 -0.006 0.000 0.280 110 K C -0.022 176.643 176.600 0.108 0.000 1.028 110 K CA 0.151 56.475 56.287 0.061 0.000 1.045 110 K CB 0.510 33.024 32.500 0.023 0.000 0.902 110 K HN 0.726 nan 8.250 nan 0.000 0.478 111 c N 1.199 119.810 118.600 0.018 0.000 3.284 111 c HA 0.343 4.909 4.570 -0.006 0.000 0.118 111 c C 0.562 174.726 174.090 0.123 0.000 2.641 111 c CA -0.210 56.128 56.329 0.014 0.000 0.912 111 c CB -0.180 42.143 42.510 -0.311 0.000 1.535 111 c HN 0.821 nan 8.230 nan 0.000 0.649 112 A N 1.594 124.302 122.820 -0.186 0.000 2.327 112 A HA 0.571 4.888 4.320 -0.006 0.000 0.283 112 A C 0.078 177.722 177.584 0.101 0.000 1.127 112 A CA 0.370 52.456 52.037 0.080 0.000 0.810 112 A CB -0.059 18.882 19.000 -0.098 0.000 1.066 112 A HN 0.782 nan 8.150 nan 0.000 0.492 113 T N 0.477 115.125 114.554 0.156 0.000 2.824 113 T HA 0.554 4.900 4.350 -0.006 0.000 0.280 113 T C 0.004 174.756 174.700 0.087 0.000 0.995 113 T CA -0.764 61.393 62.100 0.095 0.000 1.009 113 T CB 0.780 69.702 68.868 0.090 0.000 0.955 113 T HN 0.648 nan 8.240 nan 0.000 0.452 114 R N 1.960 122.495 120.500 0.059 0.000 2.585 114 R HA 0.428 4.764 4.340 -0.006 0.000 0.275 114 R C 0.488 176.825 176.300 0.061 0.000 1.018 114 R CA 0.202 56.336 56.100 0.057 0.000 1.072 114 R CB 0.318 30.641 30.300 0.038 0.000 0.953 114 R HN 0.996 nan 8.270 nan 0.000 0.419 115 S N -0.062 115.676 115.700 0.063 0.000 2.661 115 S HA 0.013 4.480 4.470 -0.006 0.000 0.268 115 S C 0.436 175.046 174.600 0.016 0.000 1.162 115 S CA -1.016 57.225 58.200 0.068 0.000 0.817 115 S CB 1.509 64.786 63.200 0.128 0.000 1.141 115 S HN 0.729 nan 8.310 nan 0.000 0.477 116 Q N -0.665 119.127 119.800 -0.013 0.000 2.439 116 Q HA 0.048 4.384 4.340 -0.006 0.000 0.211 116 Q C 0.024 175.717 176.000 -0.511 0.000 0.978 116 Q CA 1.503 57.155 55.803 -0.252 0.000 0.897 116 Q CB -0.277 28.275 28.738 -0.310 0.000 0.956 116 Q HN 0.734 nan 8.270 nan 0.000 0.483 117 F N -1.002 118.921 119.950 -0.045 0.000 2.706 117 F HA 0.284 4.808 4.527 -0.005 0.000 0.313 117 F C -0.470 175.308 175.800 -0.037 0.000 1.096 117 F CA -0.381 57.585 58.000 -0.057 0.000 1.219 117 F CB 1.697 40.682 39.000 -0.026 0.000 1.051 117 F HN -0.221 nan 8.300 nan 0.000 0.568 118 V N 1.687 121.667 119.914 0.110 0.000 2.462 118 V HA 0.466 4.582 4.120 -0.006 0.000 0.288 118 V C -0.932 175.207 176.094 0.073 0.000 1.020 118 V CA -0.491 61.872 62.300 0.104 0.000 0.857 118 V CB 1.455 33.369 31.823 0.151 0.000 1.013 118 V HN -0.082 nan 8.190 nan 0.000 0.431 119 Q N 5.379 125.228 119.800 0.083 0.000 2.345 119 Q HA 0.522 4.858 4.340 -0.006 0.000 0.275 119 Q C -2.909 173.284 176.000 0.321 0.000 1.063 119 Q CA -1.929 53.973 55.803 0.164 0.000 0.819 119 Q CB 3.620 32.455 28.738 0.161 0.000 1.356 119 Q HN 0.371 nan 8.270 nan 0.000 0.418 120 P HA 0.300 nan 4.420 nan 0.000 0.286 120 P C -0.318 177.106 177.300 0.206 0.000 1.269 120 P CA -0.400 62.839 63.100 0.231 0.000 0.787 120 P CB 1.194 32.969 31.700 0.125 0.000 0.920 121 I N 3.183 123.803 120.570 0.083 0.000 2.662 121 I HA 0.148 4.314 4.170 -0.006 0.000 0.291 121 I C -0.005 175.983 176.117 -0.215 0.000 1.046 121 I CA -0.416 60.672 61.300 -0.353 0.000 1.361 121 I CB 0.737 38.315 38.000 -0.703 0.000 1.429 121 I HN 0.342 nan 8.210 nan 0.000 0.558 122 C N 7.017 126.124 119.300 -0.321 0.000 2.536 122 C HA 0.330 4.786 4.460 -0.006 0.000 0.396 122 C C 0.307 175.312 174.990 0.024 0.000 1.279 122 C CA -0.669 58.249 59.018 -0.168 0.000 2.148 122 C CB -0.125 27.402 27.740 -0.355 0.000 2.584 122 C HN 0.525 nan 8.230 nan 0.000 0.579 123 L N 6.432 127.726 121.223 0.119 0.000 2.305 123 L HA 0.321 4.657 4.340 -0.006 0.000 0.281 123 L C -1.466 175.571 176.870 0.278 0.000 1.085 123 L CA -1.116 53.826 54.840 0.170 0.000 0.813 123 L CB 0.807 42.931 42.059 0.108 0.000 1.157 123 L HN 0.518 nan 8.230 nan 0.000 0.436 124 P HA 0.041 nan 4.420 nan 0.000 0.271 124 P C -0.699 176.644 177.300 0.073 0.000 1.233 124 P CA -0.447 62.741 63.100 0.146 0.000 0.789 124 P CB 0.752 32.577 31.700 0.208 0.000 0.951 125 E N 1.371 121.560 120.200 -0.018 0.000 2.366 125 E HA 0.177 4.524 4.350 -0.006 0.000 0.266 125 E C -1.853 174.752 176.600 0.008 0.000 1.051 125 E CA -1.903 54.492 56.400 -0.008 0.000 0.884 125 E CB -0.330 29.338 29.700 -0.054 0.000 1.006 125 E HN 0.369 nan 8.360 nan 0.000 0.417 126 P HA -0.047 nan 4.420 nan 0.000 0.262 126 P C 0.602 177.898 177.300 -0.007 0.000 1.199 126 P CA 0.704 63.809 63.100 0.009 0.000 0.763 126 P CB 0.285 31.991 31.700 0.010 0.000 0.790 127 G N 1.956 110.751 108.800 -0.007 0.000 2.159 127 G HA2 -0.271 3.685 3.960 -0.006 0.000 0.256 127 G HA3 -0.271 3.685 3.960 -0.006 0.000 0.256 127 G C 0.477 175.378 174.900 0.001 0.000 0.977 127 G CA 0.291 45.384 45.100 -0.011 0.000 0.652 127 G HN 0.788 nan 8.290 nan 0.000 0.531 128 S N 0.239 115.946 115.700 0.012 0.000 2.580 128 S HA 0.634 5.100 4.470 -0.006 0.000 0.266 128 S C 0.632 175.293 174.600 0.102 0.000 1.354 128 S CA 1.491 59.683 58.200 -0.014 0.000 1.008 128 S CB 0.597 63.762 63.200 -0.058 0.000 0.898 128 S HN 1.682 nan 8.310 nan 0.000 0.555 129 T N 0.743 115.284 114.554 -0.022 0.000 2.942 129 T HA 0.611 4.957 4.350 -0.006 0.000 0.327 129 T C -1.316 173.214 174.700 -0.283 0.000 1.360 129 T CA -0.675 61.481 62.100 0.094 0.000 1.055 129 T CB 0.544 69.459 68.868 0.078 0.000 1.261 129 T HN 0.330 nan 8.240 nan 0.000 0.485 130 F N 2.232 121.979 119.950 -0.339 0.000 2.480 130 F HA 0.627 5.150 4.527 -0.006 0.000 0.329 130 F C -1.865 173.783 175.800 -0.253 0.000 1.091 130 F CA -2.235 55.482 58.000 -0.472 0.000 0.972 130 F CB 1.501 40.038 39.000 -0.770 0.000 1.150 130 F HN 0.434 nan 8.300 nan 0.000 0.467 131 P HA 0.162 nan 4.420 nan 0.000 0.267 131 P C -0.649 176.687 177.300 0.062 0.000 1.205 131 P CA -0.209 62.882 63.100 -0.015 0.000 0.765 131 P CB 0.765 32.444 31.700 -0.035 0.000 0.828 132 A N 3.006 125.864 122.820 0.063 0.000 2.586 132 A HA 0.325 4.641 4.320 -0.006 0.000 0.231 132 A C 1.625 179.250 177.584 0.068 0.000 1.055 132 A CA 0.914 52.989 52.037 0.064 0.000 0.756 132 A CB -1.269 17.762 19.000 0.052 0.000 0.988 132 A HN 1.011 nan 8.150 nan 0.000 0.509 133 G N 0.106 108.932 108.800 0.044 0.000 2.212 133 G HA2 -0.287 3.669 3.960 -0.006 0.000 0.266 133 G HA3 -0.287 3.669 3.960 -0.006 0.000 0.266 133 G C 0.303 175.228 174.900 0.041 0.000 0.978 133 G CA 0.961 46.076 45.100 0.024 0.000 0.632 133 G HN 1.670 nan 8.290 nan 0.000 0.537 134 H N 1.763 120.816 119.070 -0.028 0.000 3.046 134 H HA 0.469 5.021 4.556 -0.006 0.000 0.303 134 H C 0.782 176.065 175.328 -0.074 0.000 1.002 134 H CA 0.390 56.423 56.048 -0.025 0.000 1.460 134 H CB 0.343 30.111 29.762 0.010 0.000 1.493 134 H HN 0.315 nan 8.280 nan 0.000 0.559 135 K N 5.393 125.605 120.400 -0.313 0.000 2.378 135 K HA 0.163 4.479 4.320 -0.006 0.000 0.288 135 K C -0.443 176.001 176.600 -0.261 0.000 1.057 135 K CA -0.262 55.883 56.287 -0.237 0.000 0.971 135 K CB 0.283 32.683 32.500 -0.168 0.000 0.975 135 K HN 0.470 nan 8.250 nan 0.000 0.475 136 c N 2.035 120.523 118.600 -0.186 0.000 2.451 136 c HA 0.393 4.959 4.570 -0.006 0.000 0.391 136 c C 0.036 174.062 174.090 -0.108 0.000 1.286 136 c CA -0.759 55.469 56.329 -0.168 0.000 1.935 136 c CB 1.283 43.666 42.510 -0.211 0.000 2.188 136 c HN 0.724 nan 8.230 nan 0.000 0.523 137 Q N 0.882 120.639 119.800 -0.072 0.000 2.342 137 Q HA 0.810 5.146 4.340 -0.006 0.000 0.267 137 Q C -1.177 174.799 176.000 -0.040 0.000 1.038 137 Q CA -0.322 55.469 55.803 -0.020 0.000 0.832 137 Q CB 1.262 30.039 28.738 0.064 0.000 1.323 137 Q HN 0.722 nan 8.270 nan 0.000 0.448 138 I N 0.105 120.650 120.570 -0.042 0.000 2.533 138 I HA 0.992 5.158 4.170 -0.006 0.000 0.290 138 I C -1.249 174.793 176.117 -0.124 0.000 1.056 138 I CA -0.905 60.370 61.300 -0.042 0.000 1.057 138 I CB 2.060 40.094 38.000 0.058 0.000 1.240 138 I HN 0.623 nan 8.210 nan 0.000 0.423 139 A N 3.878 126.565 122.820 -0.222 0.000 2.430 139 A HA 1.085 5.401 4.320 -0.006 0.000 0.300 139 A C -0.208 177.220 177.584 -0.260 0.000 1.124 139 A CA -0.350 51.493 52.037 -0.323 0.000 0.766 139 A CB 1.661 20.252 19.000 -0.682 0.000 1.328 139 A HN 1.538 nan 8.150 nan 0.000 0.424 140 G N -1.648 106.933 108.800 -0.365 0.000 2.316 140 G HA2 0.394 4.351 3.960 -0.006 0.000 0.296 140 G HA3 0.394 4.351 3.960 -0.006 0.000 0.296 140 G C -1.019 173.662 174.900 -0.365 0.000 1.399 140 G CA -0.525 44.388 45.100 -0.311 0.000 0.833 140 G HN 0.747 nan 8.290 nan 0.000 0.565 141 W N 1.112 122.503 121.300 0.151 0.000 2.818 141 W HA 0.396 5.053 4.660 -0.006 0.000 0.403 141 W C 1.085 177.637 176.519 0.056 0.000 0.991 141 W CA -0.208 57.165 57.345 0.047 0.000 1.925 141 W CB 0.848 30.287 29.460 -0.035 0.000 1.166 141 W HN 0.853 nan 8.180 nan 0.000 0.605 142 G N 0.106 109.069 108.800 0.271 0.000 2.583 142 G HA2 0.032 3.988 3.960 -0.006 0.000 0.275 142 G HA3 0.032 3.988 3.960 -0.006 0.000 0.275 142 G C -0.245 174.780 174.900 0.207 0.000 1.342 142 G CA -0.439 44.799 45.100 0.231 0.000 1.030 142 G HN 0.247 nan 8.290 nan 0.000 0.520 143 H N -0.814 118.269 119.070 0.021 0.000 2.871 143 H HA 0.048 4.601 4.556 -0.005 0.000 0.355 143 H C 1.145 176.465 175.328 -0.013 0.000 1.092 143 H CA -0.442 55.586 56.048 -0.034 0.000 1.420 143 H CB 1.177 30.908 29.762 -0.052 0.000 1.400 143 H HN 0.172 nan 8.280 nan 0.000 0.604 144 L N 0.906 122.186 121.223 0.095 0.000 2.341 144 L HA 0.067 4.403 4.340 -0.006 0.000 0.214 144 L C 0.354 177.248 176.870 0.040 0.000 1.115 144 L CA 0.650 55.518 54.840 0.047 0.000 0.820 144 L CB 0.006 42.075 42.059 0.016 0.000 0.944 144 L HN 0.625 nan 8.230 nan 0.000 0.452 145 D N -1.196 119.233 120.400 0.048 0.000 2.732 145 D HA 0.073 4.709 4.640 -0.006 0.000 0.229 145 D C 0.636 176.981 176.300 0.076 0.000 1.152 145 D CA -0.501 53.522 54.000 0.038 0.000 0.854 145 D CB 1.816 42.618 40.800 0.004 0.000 1.590 145 D HN -0.033 nan 8.370 nan 0.000 0.468 146 E N 1.407 121.646 120.200 0.065 0.000 2.118 146 E HA -0.221 4.125 4.350 -0.006 0.000 0.195 146 E C 0.671 177.328 176.600 0.095 0.000 0.992 146 E CA 1.241 57.692 56.400 0.084 0.000 0.804 146 E CB 0.209 29.942 29.700 0.055 0.000 0.741 146 E HN 0.397 nan 8.360 nan 0.000 0.458 147 N N -0.004 118.723 118.700 0.046 0.000 2.258 147 N HA -0.030 4.706 4.740 -0.006 0.000 0.183 147 N C 0.300 175.791 175.510 -0.032 0.000 1.029 147 N CA 0.309 53.371 53.050 0.019 0.000 0.857 147 N CB -0.069 38.422 38.487 0.006 0.000 1.008 147 N HN -0.058 nan 8.380 nan 0.000 0.433 148 V N 2.583 122.459 119.914 -0.064 0.000 2.434 148 V HA -0.036 4.080 4.120 -0.006 0.000 0.281 148 V C 0.961 176.855 176.094 -0.334 0.000 1.005 148 V CA 0.042 62.257 62.300 -0.140 0.000 1.089 148 V CB 0.150 31.907 31.823 -0.109 0.000 0.978 148 V HN 0.208 nan 8.190 nan 0.000 0.474 149 S N 4.422 119.890 115.700 -0.388 0.000 2.614 149 S HA 0.707 5.173 4.470 -0.006 0.000 0.265 149 S C 0.215 174.416 174.600 -0.665 0.000 1.303 149 S CA 0.388 58.168 58.200 -0.701 0.000 1.000 149 S CB 1.066 64.060 63.200 -0.343 0.000 0.935 149 S HN 2.123 nan 8.310 nan 0.000 0.551 150 G N 1.401 109.723 108.800 -0.797 0.000 2.885 150 G HA2 0.009 3.965 3.960 -0.006 0.000 0.685 150 G HA3 0.009 3.965 3.960 -0.006 0.000 0.685 150 G C -1.198 173.425 174.900 -0.461 0.000 1.216 150 G CA -0.764 44.025 45.100 -0.520 0.000 0.790 150 G HN 0.671 nan 8.290 nan 0.000 0.631 151 Y N 0.867 121.032 120.300 -0.225 0.000 2.281 151 Y HA 0.654 5.199 4.550 -0.008 0.000 0.337 151 Y C 1.365 177.078 175.900 -0.313 0.000 1.304 151 Y CA 0.271 58.138 58.100 -0.388 0.000 1.465 151 Y CB 1.120 38.851 38.460 -1.216 0.000 1.350 151 Y HN 0.684 nan 8.280 nan 0.000 0.575 152 S N -0.244 115.439 115.700 -0.029 0.000 2.562 152 S HA 0.177 4.643 4.470 -0.006 0.000 0.275 152 S C 0.794 175.479 174.600 0.143 0.000 1.281 152 S CA -0.476 57.764 58.200 0.066 0.000 1.045 152 S CB 0.570 63.842 63.200 0.119 0.000 0.962 152 S HN 0.722 nan 8.310 nan 0.000 0.503 153 S N 2.986 118.785 115.700 0.166 0.000 2.368 153 S HA -0.002 4.464 4.470 -0.006 0.000 0.224 153 S C 0.848 175.667 174.600 0.365 0.000 1.029 153 S CA 0.781 59.134 58.200 0.255 0.000 0.988 153 S CB -0.277 63.042 63.200 0.198 0.000 0.838 153 S HN 0.892 nan 8.310 nan 0.000 0.462 154 S N 1.081 116.941 115.700 0.265 0.000 2.568 154 S HA 0.661 5.127 4.470 -0.006 0.000 0.302 154 S C -0.676 173.961 174.600 0.063 0.000 1.082 154 S CA -1.015 57.231 58.200 0.077 0.000 1.009 154 S CB 1.437 64.621 63.200 -0.027 0.000 1.069 154 S HN 0.143 nan 8.310 nan 0.000 0.500 155 L N 2.297 123.464 121.223 -0.093 0.000 2.499 155 L HA 0.317 4.653 4.340 -0.006 0.000 0.273 155 L C 0.119 176.888 176.870 -0.168 0.000 1.195 155 L CA 0.766 55.422 54.840 -0.308 0.000 0.882 155 L CB -0.141 41.791 42.059 -0.213 0.000 1.133 155 L HN 0.701 nan 8.230 nan 0.000 0.483 156 R N 4.616 124.981 120.500 -0.225 0.000 2.711 156 R HA 0.525 4.862 4.340 -0.006 0.000 0.284 156 R C -0.787 175.459 176.300 -0.090 0.000 0.968 156 R CA -0.713 55.330 56.100 -0.095 0.000 0.924 156 R CB 1.918 32.180 30.300 -0.063 0.000 1.162 156 R HN 0.803 nan 8.270 nan 0.000 0.465 157 E N 0.651 120.844 120.200 -0.010 0.000 2.410 157 E HA 0.834 5.181 4.350 -0.006 0.000 0.269 157 E C -1.492 175.120 176.600 0.019 0.000 0.937 157 E CA -1.285 55.119 56.400 0.008 0.000 0.793 157 E CB 2.340 32.132 29.700 0.153 0.000 1.314 157 E HN 0.578 nan 8.360 nan 0.000 0.447 158 A N 1.278 124.114 122.820 0.026 0.000 2.573 158 A HA 0.392 4.708 4.320 -0.006 0.000 0.299 158 A C -1.466 176.153 177.584 0.058 0.000 1.060 158 A CA -0.816 51.248 52.037 0.046 0.000 0.736 158 A CB 0.758 19.787 19.000 0.048 0.000 1.280 158 A HN 0.515 nan 8.150 nan 0.000 0.401 159 L N 1.936 123.208 121.223 0.081 0.000 2.349 159 L HA 0.613 4.949 4.340 -0.006 0.000 0.275 159 L C -0.156 176.783 176.870 0.114 0.000 1.115 159 L CA -0.721 54.162 54.840 0.071 0.000 0.820 159 L CB 1.406 43.506 42.059 0.069 0.000 1.135 159 L HN 0.722 nan 8.230 nan 0.000 0.445 160 V N 1.698 121.596 119.914 -0.026 0.000 2.569 160 V HA 0.543 4.660 4.120 -0.006 0.000 0.301 160 V C -2.623 173.317 176.094 -0.256 0.000 1.044 160 V CA -2.014 60.190 62.300 -0.160 0.000 0.874 160 V CB 1.541 33.292 31.823 -0.121 0.000 1.002 160 V HN 0.508 nan 8.190 nan 0.000 0.424 161 P HA 0.375 nan 4.420 nan 0.000 0.280 161 P C -0.193 176.982 177.300 -0.208 0.000 1.244 161 P CA -0.337 62.612 63.100 -0.252 0.000 0.784 161 P CB 1.495 33.039 31.700 -0.260 0.000 0.913 162 L N 2.954 124.111 121.223 -0.110 0.000 2.499 162 L HA 0.096 4.432 4.340 -0.006 0.000 0.273 162 L C 0.598 177.448 176.870 -0.034 0.000 1.195 162 L CA -0.285 54.518 54.840 -0.062 0.000 0.882 162 L CB 0.148 42.224 42.059 0.028 0.000 1.133 162 L HN 0.157 nan 8.230 nan 0.000 0.483 163 V N 3.314 123.210 119.914 -0.029 0.000 2.465 163 V HA 0.310 4.426 4.120 -0.006 0.000 0.279 163 V C 0.802 176.901 176.094 0.008 0.000 1.045 163 V CA -0.832 61.482 62.300 0.024 0.000 0.938 163 V CB 1.308 33.168 31.823 0.062 0.000 0.986 163 V HN 0.914 nan 8.190 nan 0.000 0.467 164 A N 3.257 126.052 122.820 -0.042 0.000 2.567 164 A HA 0.019 4.335 4.320 -0.006 0.000 0.240 164 A C 1.316 178.783 177.584 -0.195 0.000 1.053 164 A CA 0.007 51.948 52.037 -0.161 0.000 0.755 164 A CB -0.151 18.616 19.000 -0.388 0.000 0.978 164 A HN 0.958 nan 8.150 nan 0.000 0.507 165 D N 1.163 121.513 120.400 -0.083 0.000 2.116 165 D HA -0.208 4.429 4.640 -0.006 0.000 0.193 165 D C 1.694 177.988 176.300 -0.010 0.000 0.998 165 D CA 2.149 56.145 54.000 -0.007 0.000 0.836 165 D CB -0.237 40.599 40.800 0.060 0.000 0.951 165 D HN 0.931 nan 8.370 nan 0.000 0.449 166 H N 0.001 119.105 119.070 0.056 0.000 2.489 166 H HA -0.004 4.548 4.556 -0.006 0.000 0.293 166 H C 1.764 177.125 175.328 0.054 0.000 1.066 166 H CA 0.770 56.846 56.048 0.047 0.000 1.305 166 H CB 0.055 29.835 29.762 0.030 0.000 1.386 166 H HN -0.015 nan 8.280 nan 0.000 0.551 167 K N 1.120 121.360 120.400 -0.267 0.000 2.211 167 K HA 0.000 4.316 4.320 -0.006 0.000 0.201 167 K C 2.339 178.973 176.600 0.057 0.000 1.052 167 K CA 0.608 56.836 56.287 -0.099 0.000 0.973 167 K CB -0.721 31.676 32.500 -0.172 0.000 0.766 167 K HN 0.297 nan 8.250 nan 0.000 0.466 168 c N 1.994 120.633 118.600 0.065 0.000 2.436 168 c HA -0.020 4.546 4.570 -0.006 0.000 0.277 168 c C 1.444 175.638 174.090 0.172 0.000 1.241 168 c CA 1.368 57.785 56.329 0.146 0.000 1.721 168 c CB -0.848 41.717 42.510 0.092 0.000 2.043 168 c HN 0.512 nan 8.230 nan 0.000 0.472 169 S N 2.272 118.049 115.700 0.127 0.000 4.139 169 S HA 0.148 4.615 4.470 -0.006 0.000 0.215 169 S C 1.044 175.714 174.600 0.117 0.000 1.390 169 S CA 0.611 58.892 58.200 0.135 0.000 0.885 169 S CB -0.112 63.152 63.200 0.107 0.000 1.560 169 S HN 0.764 nan 8.310 nan 0.000 0.449 170 E N 0.959 121.146 120.200 -0.021 0.000 2.749 170 E HA -0.324 4.023 4.350 -0.006 0.000 0.288 170 E C 0.677 177.237 176.600 -0.068 0.000 1.345 170 E CA 1.842 58.208 56.400 -0.057 0.000 0.982 170 E CB -1.839 27.802 29.700 -0.099 0.000 0.778 170 E HN 0.591 nan 8.360 nan 0.000 0.396 171 V N -0.941 118.948 119.914 -0.041 0.000 2.504 171 V HA -0.063 4.054 4.120 -0.006 0.000 0.215 171 V C 1.758 177.656 176.094 -0.328 0.000 1.123 171 V CA 1.669 63.905 62.300 -0.107 0.000 1.143 171 V CB -0.609 31.262 31.823 0.080 0.000 0.743 171 V HN 0.184 nan 8.190 nan 0.000 0.494 172 Y N -0.507 119.851 120.300 0.098 0.000 2.494 172 Y HA 0.519 5.065 4.550 -0.007 0.000 0.271 172 Y C 1.489 177.462 175.900 0.121 0.000 1.113 172 Y CA 0.430 58.601 58.100 0.118 0.000 1.240 172 Y CB 0.169 38.688 38.460 0.099 0.000 1.268 172 Y HN 0.541 nan 8.280 nan 0.000 0.510 173 G N 1.388 110.324 108.800 0.227 0.000 2.574 173 G HA2 -0.383 3.573 3.960 -0.006 0.000 0.286 173 G HA3 -0.383 3.573 3.960 -0.006 0.000 0.286 173 G C 1.474 176.467 174.900 0.155 0.000 1.212 173 G CA 0.827 46.020 45.100 0.156 0.000 0.979 173 G HN 0.730 nan 8.290 nan 0.000 0.557 174 A N -0.910 121.980 122.820 0.116 0.000 2.084 174 A HA 0.032 4.348 4.320 -0.006 0.000 0.221 174 A C 1.856 179.502 177.584 0.104 0.000 1.161 174 A CA 2.544 54.636 52.037 0.091 0.000 0.653 174 A CB -0.497 18.541 19.000 0.062 0.000 0.802 174 A HN 0.642 nan 8.150 nan 0.000 0.457 175 D N -0.469 120.027 120.400 0.161 0.000 2.392 175 D HA 0.029 4.665 4.640 -0.006 0.000 0.228 175 D C 0.209 176.643 176.300 0.223 0.000 1.003 175 D CA 0.459 54.564 54.000 0.175 0.000 0.917 175 D CB -0.010 40.961 40.800 0.284 0.000 0.890 175 D HN 0.281 nan 8.370 nan 0.000 0.532 176 I N 0.759 121.445 120.570 0.193 0.000 2.359 176 I HA 0.175 4.341 4.170 -0.006 0.000 0.294 176 I C 0.788 176.959 176.117 0.089 0.000 0.987 176 I CA -0.688 60.709 61.300 0.161 0.000 1.225 176 I CB 1.243 39.326 38.000 0.139 0.000 1.366 176 I HN -0.177 nan 8.210 nan 0.000 0.466 177 S N 7.527 123.264 115.700 0.063 0.000 2.718 177 S HA 0.591 5.057 4.470 -0.006 0.000 0.300 177 S C -1.791 172.812 174.600 0.004 0.000 1.117 177 S CA -1.198 57.008 58.200 0.012 0.000 1.002 177 S CB 1.942 65.117 63.200 -0.041 0.000 1.092 177 S HN 0.512 nan 8.310 nan 0.000 0.542 178 P HA -0.053 nan 4.420 nan 0.000 0.225 178 P C 0.097 177.375 177.300 -0.038 0.000 1.148 178 P CA 0.851 63.938 63.100 -0.021 0.000 0.779 178 P CB -0.203 31.480 31.700 -0.028 0.000 0.780 179 N N -0.460 118.217 118.700 -0.038 0.000 2.313 179 N HA 0.177 4.913 4.740 -0.006 0.000 0.207 179 N C 0.681 176.215 175.510 0.039 0.000 1.141 179 N CA 0.386 53.433 53.050 -0.006 0.000 0.830 179 N CB 0.119 38.618 38.487 0.021 0.000 1.008 179 N HN 0.341 nan 8.380 nan 0.000 0.481 180 M N 0.452 120.065 119.600 0.021 0.000 2.727 180 M HA 0.548 5.024 4.480 -0.006 0.000 0.300 180 M C -1.388 174.911 176.300 -0.001 0.000 1.246 180 M CA -1.111 54.208 55.300 0.032 0.000 0.835 180 M CB 2.671 35.311 32.600 0.067 0.000 1.755 180 M HN -0.101 nan 8.290 nan 0.000 0.473 181 L N -1.142 120.077 121.223 -0.006 0.000 2.592 181 L HA 0.640 4.977 4.340 -0.006 0.000 0.258 181 L C -1.540 175.341 176.870 0.018 0.000 0.926 181 L CA -0.727 54.110 54.840 -0.006 0.000 0.885 181 L CB 0.839 42.871 42.059 -0.044 0.000 1.380 181 L HN 0.720 nan 8.230 nan 0.000 0.415 182 c N 2.152 120.758 118.600 0.010 0.000 2.443 182 c HA 0.967 5.533 4.570 -0.006 0.000 0.369 182 c C 0.765 174.841 174.090 -0.024 0.000 1.241 182 c CA 0.385 56.723 56.329 0.014 0.000 2.413 182 c CB 0.767 43.292 42.510 0.025 0.000 2.451 182 c HN 1.193 nan 8.230 nan 0.000 0.595 183 A N 1.736 124.532 122.820 -0.039 0.000 2.604 183 A HA 0.610 4.927 4.320 -0.006 0.000 0.285 183 A C -1.206 176.285 177.584 -0.155 0.000 1.095 183 A CA -0.451 51.480 52.037 -0.176 0.000 0.842 183 A CB 0.071 18.798 19.000 -0.456 0.000 1.385 183 A HN 0.732 nan 8.150 nan 0.000 0.404 184 Y N 0.314 120.496 120.300 -0.196 0.000 2.326 184 Y HA 0.541 5.087 4.550 -0.006 0.000 0.324 184 Y C 0.797 176.525 175.900 -0.287 0.000 1.291 184 Y CA -0.226 57.794 58.100 -0.133 0.000 1.348 184 Y CB 0.553 38.995 38.460 -0.030 0.000 1.294 184 Y HN 0.609 nan 8.280 nan 0.000 0.525 185 F N -0.668 119.352 119.950 0.116 0.000 2.720 185 F HA 0.043 4.566 4.527 -0.006 0.000 0.301 185 F C 1.323 177.061 175.800 -0.103 0.000 1.103 185 F CA -0.127 57.870 58.000 -0.005 0.000 1.291 185 F CB 0.264 39.255 39.000 -0.014 0.000 1.086 185 F HN 0.526 nan 8.300 nan 0.000 0.592 186 D N -0.745 119.730 120.400 0.126 0.000 2.325 186 D HA 0.044 4.680 4.640 -0.006 0.000 0.225 186 D C -0.063 176.221 176.300 -0.027 0.000 1.096 186 D CA 0.183 54.187 54.000 0.006 0.000 0.844 186 D CB -0.615 40.199 40.800 0.023 0.000 0.925 186 D HN 0.178 nan 8.370 nan 0.000 0.513 187 C N 1.476 120.766 119.300 -0.016 0.000 2.624 187 C HA -0.069 4.388 4.460 -0.006 0.000 0.284 187 C C 0.726 175.678 174.990 -0.063 0.000 0.867 187 C CA -0.408 58.592 59.018 -0.030 0.000 2.787 187 C CB -2.917 24.803 27.740 -0.034 0.000 1.614 187 C HN 0.616 nan 8.230 nan 0.000 0.398 188 S N 0.276 115.932 115.700 -0.073 0.000 2.672 188 S HA 0.887 5.354 4.470 -0.006 0.000 0.276 188 S C -0.620 174.047 174.600 0.111 0.000 1.207 188 S CA 0.129 58.343 58.200 0.023 0.000 1.002 188 S CB 2.735 65.948 63.200 0.021 0.000 0.998 188 S HN 1.084 nan 8.310 nan 0.000 0.542 189 D N -1.305 119.140 120.400 0.075 0.000 2.807 189 D HA 0.516 5.152 4.640 -0.006 0.000 0.279 189 D C -0.852 175.477 176.300 0.049 0.000 1.247 189 D CA -0.210 53.834 54.000 0.073 0.000 0.749 189 D CB 0.982 41.807 40.800 0.042 0.000 1.264 189 D HN 0.868 nan 8.370 nan 0.000 0.421 190 A N 0.105 122.948 122.820 0.039 0.000 2.272 190 A HA 0.736 5.052 4.320 -0.006 0.000 0.275 190 A C 0.021 177.594 177.584 -0.018 0.000 1.096 190 A CA -0.110 51.932 52.037 0.009 0.000 0.822 190 A CB 0.696 19.685 19.000 -0.019 0.000 1.088 190 A HN 0.731 nan 8.150 nan 0.000 0.495 191 c N -1.560 117.030 118.600 -0.017 0.000 3.292 191 c HA 0.504 5.070 4.570 -0.006 0.000 0.369 191 c C -1.219 172.828 174.090 -0.072 0.000 1.664 191 c CA -0.710 55.598 56.329 -0.035 0.000 1.204 191 c CB 1.144 43.649 42.510 -0.009 0.000 1.978 191 c HN 0.906 nan 8.230 nan 0.000 0.435 192 Q N 0.974 120.675 119.800 -0.165 0.000 2.269 192 Q HA 0.365 4.702 4.340 -0.006 0.000 0.300 192 Q C 0.950 176.812 176.000 -0.231 0.000 1.070 192 Q CA 1.257 56.925 55.803 -0.226 0.000 0.957 192 Q CB -0.328 28.180 28.738 -0.383 0.000 1.131 192 Q HN 1.611 nan 8.270 nan 0.000 0.377 193 G N 2.920 111.739 108.800 0.031 0.000 2.213 193 G HA2 -0.197 3.759 3.960 -0.006 0.000 0.226 193 G HA3 -0.197 3.759 3.960 -0.006 0.000 0.226 193 G C 0.291 175.364 174.900 0.289 0.000 0.992 193 G CA 0.099 45.364 45.100 0.275 0.000 0.632 193 G HN 0.579 nan 8.290 nan 0.000 0.511 194 D N 0.933 121.421 120.400 0.147 0.000 2.379 194 D HA 0.203 4.839 4.640 -0.006 0.000 0.208 194 D C 1.239 177.585 176.300 0.077 0.000 1.065 194 D CA 0.562 54.637 54.000 0.124 0.000 0.848 194 D CB 0.330 41.169 40.800 0.065 0.000 0.949 194 D HN 0.361 nan 8.370 nan 0.000 0.509 195 S N -0.253 115.492 115.700 0.075 0.000 2.554 195 S HA 0.246 4.712 4.470 -0.006 0.000 0.290 195 S C 1.659 176.258 174.600 -0.001 0.000 1.309 195 S CA 0.824 59.066 58.200 0.070 0.000 1.047 195 S CB 0.875 64.158 63.200 0.138 0.000 0.828 195 S HN 0.476 nan 8.310 nan 0.000 0.509 196 G N 1.585 110.388 108.800 0.006 0.000 2.284 196 G HA2 -0.231 3.726 3.960 -0.006 0.000 0.261 196 G HA3 -0.231 3.726 3.960 -0.006 0.000 0.261 196 G C 0.483 175.410 174.900 0.045 0.000 0.997 196 G CA 0.123 45.224 45.100 0.002 0.000 0.621 196 G HN 1.233 nan 8.290 nan 0.000 0.534 197 G N 1.648 110.482 108.800 0.057 0.000 2.484 197 G HA2 0.469 4.425 3.960 -0.006 0.000 0.235 197 G HA3 0.469 4.425 3.960 -0.006 0.000 0.235 197 G C -1.516 173.446 174.900 0.103 0.000 1.282 197 G CA 0.237 45.386 45.100 0.081 0.000 0.857 197 G HN 0.454 nan 8.290 nan 0.000 0.571 198 P HA 0.221 nan 4.420 nan 0.000 0.281 198 P C -0.776 176.574 177.300 0.083 0.000 1.249 198 P CA -0.630 62.527 63.100 0.095 0.000 0.810 198 P CB 1.913 33.670 31.700 0.095 0.000 1.008 199 L N 2.401 123.657 121.223 0.054 0.000 2.356 199 L HA 0.587 4.923 4.340 -0.006 0.000 0.264 199 L C -0.450 176.382 176.870 -0.065 0.000 1.029 199 L CA -0.704 54.111 54.840 -0.042 0.000 0.897 199 L CB 0.053 42.000 42.059 -0.186 0.000 1.256 199 L HN 0.358 nan 8.230 nan 0.000 0.444 200 A N 4.229 127.012 122.820 -0.061 0.000 2.309 200 A HA 0.592 4.909 4.320 -0.006 0.000 0.290 200 A C -0.283 177.220 177.584 -0.136 0.000 1.206 200 A CA -0.350 51.628 52.037 -0.098 0.000 0.850 200 A CB 0.006 18.968 19.000 -0.063 0.000 1.118 200 A HN 0.747 nan 8.150 nan 0.000 0.523 201 c N 1.990 120.444 118.600 -0.244 0.000 2.382 201 c HA 0.605 5.172 4.570 -0.006 0.000 0.327 201 c C 0.461 174.469 174.090 -0.137 0.000 1.250 201 c CA -0.560 55.546 56.329 -0.373 0.000 1.707 201 c CB 0.752 42.592 42.510 -1.116 0.000 2.272 201 c HN 0.943 nan 8.230 nan 0.000 0.506 202 E N 2.141 122.390 120.200 0.081 0.000 2.231 202 E HA 0.442 4.788 4.350 -0.006 0.000 0.277 202 E C -0.642 176.231 176.600 0.455 0.000 0.999 202 E CA -0.389 56.153 56.400 0.236 0.000 0.827 202 E CB 0.815 30.598 29.700 0.137 0.000 1.101 202 E HN 0.661 nan 8.360 nan 0.000 0.393 203 K N 4.087 124.742 120.400 0.425 0.000 2.601 203 K HA 0.173 4.489 4.320 -0.006 0.000 0.249 203 K C -1.019 175.724 176.600 0.238 0.000 0.966 203 K CA -0.497 55.999 56.287 0.348 0.000 0.827 203 K CB 0.694 33.399 32.500 0.341 0.000 1.178 203 K HN 0.687 nan 8.250 nan 0.000 0.437 204 N N 2.784 121.574 118.700 0.149 0.000 2.727 204 N HA -0.190 4.546 4.740 -0.006 0.000 0.249 204 N C 0.288 175.852 175.510 0.090 0.000 1.048 204 N CA 1.478 54.588 53.050 0.101 0.000 0.714 204 N CB -1.078 37.462 38.487 0.089 0.000 0.959 204 N HN 1.136 nan 8.380 nan 0.000 0.544 205 G N -1.647 107.209 108.800 0.092 0.000 2.249 205 G HA2 -0.271 3.685 3.960 -0.006 0.000 0.273 205 G HA3 -0.271 3.685 3.960 -0.006 0.000 0.273 205 G C -0.109 174.818 174.900 0.044 0.000 1.036 205 G CA 0.485 45.625 45.100 0.067 0.000 0.824 205 G HN 0.513 nan 8.290 nan 0.000 0.504 206 V N -0.270 119.666 119.914 0.035 0.000 2.623 206 V HA 0.784 4.901 4.120 -0.006 0.000 0.304 206 V C 0.520 176.463 176.094 -0.250 0.000 1.054 206 V CA -0.639 61.590 62.300 -0.118 0.000 0.882 206 V CB 1.785 33.504 31.823 -0.173 0.000 1.002 206 V HN 1.170 nan 8.190 nan 0.000 0.424 207 A N 4.591 127.189 122.820 -0.369 0.000 2.401 207 A HA 0.711 5.027 4.320 -0.006 0.000 0.259 207 A C -1.122 176.057 177.584 -0.676 0.000 1.103 207 A CA 0.131 51.894 52.037 -0.456 0.000 0.789 207 A CB 0.049 18.624 19.000 -0.708 0.000 1.035 207 A HN 0.760 nan 8.150 nan 0.000 0.491 208 Y N 1.188 121.358 120.300 -0.218 0.000 2.391 208 Y HA 0.375 4.921 4.550 -0.006 0.000 0.341 208 Y C 0.041 175.848 175.900 -0.155 0.000 0.965 208 Y CA -0.764 57.251 58.100 -0.141 0.000 1.067 208 Y CB 2.025 40.506 38.460 0.035 0.000 1.199 208 Y HN 0.569 nan 8.280 nan 0.000 0.450 209 L N 4.632 125.884 121.223 0.049 0.000 2.382 209 L HA 0.044 4.380 4.340 -0.006 0.000 0.259 209 L C 0.313 177.263 176.870 0.134 0.000 1.291 209 L CA 0.540 55.397 54.840 0.028 0.000 1.176 209 L CB -1.080 40.986 42.059 0.011 0.000 1.373 209 L HN 0.752 nan 8.230 nan 0.000 0.426 210 Y N 2.208 122.474 120.300 -0.056 0.000 2.337 210 Y HA 0.320 4.866 4.550 -0.006 0.000 0.293 210 Y C 1.256 177.143 175.900 -0.023 0.000 1.123 210 Y CA 0.530 58.596 58.100 -0.058 0.000 1.201 210 Y CB 0.334 38.653 38.460 -0.236 0.000 1.011 210 Y HN 0.449 nan 8.280 nan 0.000 0.545 211 G N -0.658 108.149 108.800 0.013 0.000 2.733 211 G HA2 0.562 4.519 3.960 -0.006 0.000 0.288 211 G HA3 0.562 4.519 3.960 -0.006 0.000 0.288 211 G C -1.871 173.103 174.900 0.124 0.000 1.373 211 G CA -0.781 44.328 45.100 0.015 0.000 0.895 211 G HN -0.027 nan 8.290 nan 0.000 0.479 212 I N 1.046 121.728 120.570 0.187 0.000 2.468 212 I HA 0.260 4.426 4.170 -0.006 0.000 0.284 212 I C -0.057 176.142 176.117 0.137 0.000 1.038 212 I CA -0.579 60.812 61.300 0.152 0.000 1.083 212 I CB 1.968 40.009 38.000 0.069 0.000 1.223 212 I HN 0.307 nan 8.210 nan 0.000 0.443 213 I N 4.788 125.423 120.570 0.108 0.000 3.015 213 I HA -0.174 3.992 4.170 -0.006 0.000 0.309 213 I C 1.157 177.221 176.117 -0.088 0.000 1.229 213 I CA 1.009 62.195 61.300 -0.190 0.000 1.430 213 I CB 0.472 38.426 38.000 -0.076 0.000 1.347 213 I HN 0.718 nan 8.210 nan 0.000 0.544 214 S N 7.329 122.915 115.700 -0.189 0.000 3.249 214 S HA 0.281 4.747 4.470 -0.006 0.000 0.237 214 S C -0.333 174.319 174.600 0.087 0.000 1.007 214 S CA -0.314 57.930 58.200 0.074 0.000 0.811 214 S CB 0.525 63.816 63.200 0.152 0.000 0.832 214 S HN 0.771 nan 8.310 nan 0.000 0.573 215 W N 0.090 121.220 121.300 -0.283 0.000 2.871 215 W HA 0.634 5.290 4.660 -0.007 0.000 0.416 215 W C -0.615 175.746 176.519 -0.263 0.000 1.108 215 W CA -0.415 56.771 57.345 -0.265 0.000 1.179 215 W CB 0.316 29.619 29.460 -0.262 0.000 1.479 215 W HN 0.707 nan 8.180 nan 0.000 0.598 216 G N 0.780 109.552 108.800 -0.047 0.000 2.384 216 G HA2 0.309 4.265 3.960 -0.006 0.000 0.300 216 G HA3 0.309 4.265 3.960 -0.006 0.000 0.300 216 G C -1.996 173.016 174.900 0.187 0.000 1.582 216 G CA -0.487 44.480 45.100 -0.221 0.000 0.875 216 G HN 0.680 nan 8.290 nan 0.000 0.628 220 c N 0.915 119.539 118.600 0.041 0.000 2.975 220 c HA 0.812 5.378 4.570 -0.006 0.000 0.234 220 c C 0.394 174.498 174.090 0.023 0.000 1.666 220 c CA -0.441 55.903 56.329 0.026 0.000 1.534 220 c CB -1.701 40.826 42.510 0.030 0.000 2.642 220 c HN 0.577 nan 8.230 nan 0.000 0.516 221 R N -0.263 120.244 120.500 0.012 0.000 3.062 221 R HA 0.254 4.591 4.340 -0.006 0.000 0.279 221 R C -1.905 174.399 176.300 0.007 0.000 1.003 221 R CA -0.948 55.163 56.100 0.018 0.000 0.872 221 R CB 0.465 30.787 30.300 0.037 0.000 1.280 221 R HN 0.034 nan 8.270 nan 0.000 0.516 222 L N 3.603 124.834 121.223 0.012 0.000 2.453 222 L HA 0.142 4.478 4.340 -0.006 0.000 0.272 222 L C 1.019 177.928 176.870 0.065 0.000 1.182 222 L CA 0.683 55.499 54.840 -0.040 0.000 0.858 222 L CB -0.356 41.692 42.059 -0.019 0.000 1.120 222 L HN 0.620 nan 8.230 nan 0.000 0.474 223 H N 0.890 120.045 119.070 0.141 0.000 2.958 223 H HA -0.145 4.407 4.556 -0.006 0.000 0.274 223 H C -0.408 174.984 175.328 0.107 0.000 1.184 223 H CA 0.614 56.804 56.048 0.236 0.000 1.143 223 H CB -0.903 28.924 29.762 0.108 0.000 1.297 223 H HN 0.504 nan 8.280 nan 0.000 0.356 224 K N 0.751 121.168 120.400 0.028 0.000 2.664 224 K HA 0.291 4.608 4.320 -0.006 0.000 0.234 224 K C -2.429 174.085 176.600 -0.144 0.000 0.980 224 K CA -1.312 54.900 56.287 -0.125 0.000 0.996 224 K CB 2.876 35.332 32.500 -0.073 0.000 1.190 224 K HN 0.087 nan 8.250 nan 0.000 0.479 225 P HA 0.174 nan 4.420 nan 0.000 0.278 225 P C 0.249 177.515 177.300 -0.057 0.000 1.266 225 P CA -0.330 62.610 63.100 -0.267 0.000 0.807 225 P CB 0.929 32.294 31.700 -0.559 0.000 1.094 226 G N -0.300 108.466 108.800 -0.057 0.000 2.432 226 G HA2 0.415 4.371 3.960 -0.006 0.000 0.257 226 G HA3 0.415 4.371 3.960 -0.006 0.000 0.257 226 G C -0.433 174.314 174.900 -0.255 0.000 1.238 226 G CA -0.414 44.593 45.100 -0.156 0.000 0.838 226 G HN 0.312 nan 8.290 nan 0.000 0.547 227 V N 2.307 121.788 119.914 -0.722 0.000 2.394 227 V HA 0.418 4.535 4.120 -0.006 0.000 0.282 227 V C -0.697 175.003 176.094 -0.657 0.000 1.031 227 V CA -0.637 61.185 62.300 -0.796 0.000 0.881 227 V CB 0.351 31.117 31.823 -1.763 0.000 0.982 227 V HN 0.598 nan 8.190 nan 0.000 0.451 228 Y N 1.020 121.164 120.300 -0.260 0.000 2.621 228 Y HA 0.577 5.123 4.550 -0.006 0.000 0.334 228 Y C 0.772 176.630 175.900 -0.070 0.000 1.074 228 Y CA -1.090 56.934 58.100 -0.126 0.000 1.149 228 Y CB 1.577 39.975 38.460 -0.103 0.000 1.302 228 Y HN 0.495 nan 8.280 nan 0.000 0.501 229 T N 1.918 116.548 114.554 0.126 0.000 2.806 229 T HA 0.252 4.598 4.350 -0.006 0.000 0.290 229 T C 0.052 174.780 174.700 0.047 0.000 0.966 229 T CA -0.768 61.383 62.100 0.085 0.000 1.060 229 T CB 0.299 69.197 68.868 0.050 0.000 0.927 229 T HN 0.385 nan 8.240 nan 0.000 0.485 230 R N 3.785 124.308 120.500 0.038 0.000 2.441 230 R HA 0.183 4.519 4.340 -0.006 0.000 0.300 230 R C 0.953 177.278 176.300 0.043 0.000 1.284 230 R CA -0.199 55.855 56.100 -0.077 0.000 1.069 230 R CB -0.398 29.843 30.300 -0.098 0.000 1.087 230 R HN 0.525 nan 8.270 nan 0.000 0.519 231 V N 3.972 123.889 119.914 0.006 0.000 2.332 231 V HA -0.313 3.803 4.120 -0.006 0.000 0.248 231 V C 2.410 178.577 176.094 0.122 0.000 1.055 231 V CA 2.176 64.553 62.300 0.129 0.000 1.038 231 V CB -0.689 31.182 31.823 0.080 0.000 0.651 231 V HN 0.896 nan 8.190 nan 0.000 0.450 232 A N 0.558 123.382 122.820 0.007 0.000 2.042 232 A HA -0.296 4.020 4.320 -0.006 0.000 0.222 232 A C 1.919 179.486 177.584 -0.028 0.000 1.167 232 A CA 2.316 54.365 52.037 0.021 0.000 0.649 232 A CB -0.736 18.275 19.000 0.018 0.000 0.809 232 A HN 0.620 nan 8.150 nan 0.000 0.457 233 N N -1.840 116.783 118.700 -0.128 0.000 2.494 233 N HA -0.015 4.722 4.740 -0.006 0.000 0.182 233 N C 0.217 175.429 175.510 -0.497 0.000 1.076 233 N CA 0.946 53.770 53.050 -0.377 0.000 0.908 233 N CB -0.217 37.861 38.487 -0.683 0.000 0.967 233 N HN 0.721 nan 8.380 nan 0.000 0.449 234 Y N -1.509 118.799 120.300 0.013 0.000 2.588 234 Y HA 0.278 4.825 4.550 -0.006 0.000 0.247 234 Y C 1.719 177.726 175.900 0.178 0.000 1.157 234 Y CA -0.326 57.831 58.100 0.096 0.000 1.215 234 Y CB 0.172 38.652 38.460 0.033 0.000 1.245 234 Y HN -0.234 nan 8.280 nan 0.000 0.534 235 V N 0.626 120.668 119.914 0.214 0.000 2.231 235 V HA -0.355 3.762 4.120 -0.006 0.000 0.248 235 V C 1.841 178.011 176.094 0.126 0.000 1.054 235 V CA 2.487 64.876 62.300 0.149 0.000 1.015 235 V CB -0.338 31.541 31.823 0.093 0.000 0.638 235 V HN 0.430 nan 8.190 nan 0.000 0.444 236 D N -1.376 119.096 120.400 0.120 0.000 2.116 236 D HA -0.262 4.374 4.640 -0.006 0.000 0.193 236 D C 1.798 178.162 176.300 0.107 0.000 0.998 236 D CA 1.889 55.942 54.000 0.089 0.000 0.836 236 D CB -0.384 40.469 40.800 0.088 0.000 0.951 236 D HN 0.685 nan 8.370 nan 0.000 0.449 237 W N 1.864 123.195 121.300 0.052 0.000 2.335 237 W HA -0.140 4.516 4.660 -0.007 0.000 0.311 237 W C 2.212 178.725 176.519 -0.010 0.000 1.213 237 W CA 1.207 58.590 57.345 0.064 0.000 1.274 237 W CB -0.421 29.176 29.460 0.229 0.000 1.148 237 W HN -0.133 nan 8.180 nan 0.000 0.498 238 I N 0.864 121.463 120.570 0.048 0.000 2.142 238 I HA -0.375 3.791 4.170 -0.006 0.000 0.240 238 I C 2.327 178.215 176.117 -0.381 0.000 1.078 238 I CA 1.592 62.740 61.300 -0.253 0.000 1.343 238 I CB -0.949 37.051 38.000 0.000 0.000 1.046 238 I HN 0.024 nan 8.210 nan 0.000 0.405 239 N N 0.914 119.494 118.700 -0.200 0.000 2.094 239 N HA -0.270 4.466 4.740 -0.006 0.000 0.191 239 N C 1.517 176.865 175.510 -0.270 0.000 1.023 239 N CA 2.125 55.054 53.050 -0.202 0.000 0.857 239 N CB -0.610 37.823 38.487 -0.089 0.000 1.013 239 N HN 0.486 nan 8.380 nan 0.000 0.426 240 D N 0.539 120.778 120.400 -0.270 0.000 2.149 240 D HA -0.123 4.513 4.640 -0.006 0.000 0.198 240 D C 1.917 177.978 176.300 -0.399 0.000 0.990 240 D CA 0.891 54.725 54.000 -0.277 0.000 0.839 240 D CB 0.212 40.868 40.800 -0.240 0.000 0.948 240 D HN -0.046 nan 8.370 nan 0.000 0.460 241 R N -0.123 120.005 120.500 -0.621 0.000 2.115 241 R HA 0.028 4.364 4.340 -0.006 0.000 0.230 241 R C 2.227 178.066 176.300 -0.769 0.000 1.111 241 R CA 0.668 56.315 56.100 -0.755 0.000 0.976 241 R CB -0.335 29.306 30.300 -1.099 0.000 0.870 241 R HN 0.455 nan 8.270 nan 0.000 0.445 242 I N 0.700 120.812 120.570 -0.764 0.000 2.499 242 I HA -0.085 4.081 4.170 -0.006 0.000 0.243 242 I C 0.484 176.395 176.117 -0.342 0.000 1.085 242 I CA 0.187 61.045 61.300 -0.737 0.000 1.422 242 I CB -0.208 37.322 38.000 -0.783 0.000 1.165 242 I HN 0.095 nan 8.210 nan 0.000 0.440 243 R N 0.821 121.169 120.500 -0.254 0.000 3.038 243 R HA -0.176 4.160 4.340 -0.006 0.000 0.242 243 R C -2.598 173.670 176.300 -0.054 0.000 0.866 243 R CA 0.404 56.428 56.100 -0.127 0.000 0.601 243 R CB -3.096 27.134 30.300 -0.115 0.000 1.107 243 R HN 0.379 nan 8.270 nan 0.000 0.492 244 P HA 0.000 nan 4.420 nan 0.000 0.216 244 P CA 0.000 nan 63.100 nan 0.000 0.800 244 P CB 0.000 nan 31.700 nan 0.000 0.726