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 3b4n_1_A DATA FIRST_RESID 20 DATA SEQUENCE AQTTLMLSQK SDVNYLGWST DESKVARQEV YRGTTSNPDL RERIAVLDAE DATA SEQUENCE TRTFKDADTN SGLNYWYWVD VVSENQAQVV SNAVTTAPXX XXXXXXXXXS DATA SEQUENCE EcKPGATFEN RTVDcGGVTI GTScPNDSDK QKPLIILKNA TVKNLRISAS DATA SEQUENCE GGADGIHcDS GNcTIENVIW EDIcEDAATN NGKTMTIVGG IAHNAKDGYG DATA SEQUENCE GKPDKVLQHN SKNSTTVVKG NFTLTGEHGK LWRSCGDCSN NGGPRFLTVT DATA SEQUENCE SATVNGTIDS IAGVNRNYGD VATISGLKIK NYKEGKPPVc EEFKGVVKGQ DATA SEQUENCE GSTEKYGEKW DTTNcKVSRS GVSKL 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 20 A HA 0.000 nan 4.320 nan 0.000 0.244 20 A C 0.000 177.605 177.584 0.035 0.000 1.274 20 A CA 0.000 52.055 52.037 0.030 0.000 0.836 20 A CB 0.000 19.021 19.000 0.035 0.000 0.831 21 Q N -0.485 119.342 119.800 0.046 0.000 2.456 21 Q HA 0.774 5.114 4.340 0.000 0.000 0.284 21 Q C -1.464 174.583 176.000 0.078 0.000 1.061 21 Q CA -0.799 55.037 55.803 0.054 0.000 0.799 21 Q CB 2.848 31.614 28.738 0.046 0.000 1.445 21 Q HN 0.717 nan 8.270 nan 0.000 0.411 22 T N 1.027 115.633 114.554 0.088 0.000 2.928 22 T HA 0.473 4.823 4.350 0.000 0.000 0.296 22 T C -1.019 173.757 174.700 0.127 0.000 1.000 22 T CA -0.502 61.674 62.100 0.126 0.000 0.989 22 T CB 1.634 70.563 68.868 0.102 0.000 1.005 22 T HN 0.410 nan 8.240 nan 0.000 0.442 23 T N 3.495 118.143 114.554 0.158 0.000 2.792 23 T HA 0.619 4.969 4.350 0.000 0.000 0.280 23 T C -0.871 173.946 174.700 0.196 0.000 0.990 23 T CA -0.562 61.620 62.100 0.136 0.000 0.960 23 T CB 1.122 70.048 68.868 0.097 0.000 0.939 23 T HN 0.341 nan 8.240 nan 0.000 0.439 24 L N 4.125 125.444 121.223 0.160 0.000 2.334 24 L HA 0.788 5.128 4.340 0.000 0.000 0.276 24 L C -0.966 175.978 176.870 0.123 0.000 1.014 24 L CA -0.478 54.476 54.840 0.190 0.000 0.815 24 L CB 1.311 43.450 42.059 0.132 0.000 1.268 24 L HN 0.685 nan 8.230 nan 0.000 0.428 25 M N 4.863 124.546 119.600 0.138 0.000 2.572 25 M HA 0.526 5.007 4.480 0.000 0.000 0.299 25 M C -1.638 174.707 176.300 0.074 0.000 1.205 25 M CA -0.797 54.549 55.300 0.077 0.000 0.876 25 M CB 2.450 35.086 32.600 0.058 0.000 1.728 25 M HN 0.544 nan 8.290 nan 0.000 0.458 26 L N 0.685 121.927 121.223 0.032 0.000 2.381 26 L HA 0.843 5.183 4.340 0.000 0.000 0.268 26 L C -1.187 175.697 176.870 0.023 0.000 0.997 26 L CA 0.070 54.918 54.840 0.014 0.000 0.818 26 L CB 2.297 44.343 42.059 -0.022 0.000 1.310 26 L HN 0.703 nan 8.230 nan 0.000 0.416 27 S N 2.730 118.460 115.700 0.051 0.000 2.619 27 S HA 0.543 5.013 4.470 0.000 0.000 0.280 27 S C -1.377 173.277 174.600 0.092 0.000 1.150 27 S CA -0.614 57.619 58.200 0.055 0.000 0.978 27 S CB 1.081 64.314 63.200 0.054 0.000 1.041 27 S HN 0.745 nan 8.310 nan 0.000 0.485 28 Q N 3.478 123.303 119.800 0.043 0.000 2.274 28 Q HA 0.521 4.861 4.340 0.000 0.000 0.256 28 Q C -0.797 175.226 176.000 0.038 0.000 0.927 28 Q CA -0.637 55.193 55.803 0.044 0.000 0.939 28 Q CB 1.157 29.904 28.738 0.014 0.000 1.201 28 Q HN 0.305 nan 8.270 nan 0.000 0.426 29 K N 1.458 121.920 120.400 0.103 0.000 2.615 29 K HA 0.158 4.479 4.320 0.000 0.000 0.249 29 K C -0.659 176.003 176.600 0.103 0.000 0.977 29 K CA -0.515 55.811 56.287 0.065 0.000 0.833 29 K CB 1.965 34.504 32.500 0.065 0.000 1.208 29 K HN 0.702 nan 8.250 nan 0.000 0.443 30 S N 2.963 118.693 115.700 0.051 0.000 3.628 30 S HA -0.176 4.294 4.470 0.000 0.000 0.373 30 S C -0.189 174.426 174.600 0.025 0.000 0.968 30 S CA 1.293 59.523 58.200 0.051 0.000 1.215 30 S CB -1.338 61.911 63.200 0.082 0.000 0.912 30 S HN 0.775 nan 8.310 nan 0.000 0.495 31 D N -1.807 118.599 120.400 0.010 0.000 3.012 31 D HA -0.158 4.483 4.640 0.000 0.000 0.222 31 D C -0.180 176.085 176.300 -0.058 0.000 1.167 31 D CA 1.403 55.396 54.000 -0.011 0.000 0.854 31 D CB -1.453 39.344 40.800 -0.004 0.000 1.107 31 D HN 0.592 nan 8.370 nan 0.000 0.421 32 V N 0.555 120.418 119.914 -0.085 0.000 2.540 32 V HA 0.342 4.463 4.120 0.000 0.000 0.302 32 V C 0.258 176.193 176.094 -0.264 0.000 1.035 32 V CA -0.839 61.317 62.300 -0.240 0.000 0.873 32 V CB 2.191 33.793 31.823 -0.367 0.000 0.992 32 V HN -0.004 nan 8.190 nan 0.000 0.428 33 N N 3.284 121.795 118.700 -0.314 0.000 2.426 33 N HA 0.496 5.237 4.740 0.000 0.000 0.257 33 N C -1.564 173.711 175.510 -0.392 0.000 1.002 33 N CA -0.476 52.426 53.050 -0.246 0.000 0.942 33 N CB 1.059 39.431 38.487 -0.193 0.000 1.112 33 N HN 0.572 nan 8.380 nan 0.000 0.499 34 Y N 2.042 122.264 120.300 -0.130 0.000 2.320 34 Y HA 0.378 4.928 4.550 0.000 0.000 0.334 34 Y C 0.105 175.973 175.900 -0.054 0.000 1.055 34 Y CA -0.627 57.418 58.100 -0.091 0.000 1.143 34 Y CB 0.953 39.383 38.460 -0.050 0.000 1.193 34 Y HN 0.205 nan 8.280 nan 0.000 0.477 35 L N 2.921 124.252 121.223 0.180 0.000 2.334 35 L HA 0.829 5.169 4.340 0.000 0.000 0.276 35 L C 0.256 177.336 176.870 0.351 0.000 1.014 35 L CA -0.835 54.154 54.840 0.249 0.000 0.815 35 L CB 1.927 44.178 42.059 0.321 0.000 1.268 35 L HN 0.798 nan 8.230 nan 0.000 0.428 36 G N 1.866 110.850 108.800 0.307 0.000 2.687 36 G HA2 0.620 4.580 3.960 0.000 0.000 0.301 36 G HA3 0.620 4.580 3.960 0.000 0.000 0.301 36 G C -1.966 173.104 174.900 0.283 0.000 1.416 36 G CA -0.415 44.779 45.100 0.156 0.000 1.005 36 G HN 0.691 nan 8.290 nan 0.000 0.509 37 W N 1.282 122.631 121.300 0.082 0.000 3.029 37 W HA 0.807 5.467 4.660 0.000 0.000 0.339 37 W C -0.269 176.287 176.519 0.062 0.000 1.198 37 W CA -1.271 56.114 57.345 0.067 0.000 1.148 37 W CB 1.404 30.908 29.460 0.073 0.000 1.451 37 W HN 0.797 nan 8.180 nan 0.000 0.564 38 S N 0.703 116.548 115.700 0.242 0.000 2.542 38 S HA 0.834 5.305 4.470 0.000 0.000 0.293 38 S C -1.102 173.637 174.600 0.232 0.000 1.089 38 S CA -0.617 57.664 58.200 0.134 0.000 0.961 38 S CB 1.968 65.210 63.200 0.069 0.000 1.062 38 S HN 0.864 nan 8.310 nan 0.000 0.483 39 T N 0.203 114.870 114.554 0.188 0.000 2.916 39 T HA 0.493 4.843 4.350 0.000 0.000 0.305 39 T C -1.221 173.543 174.700 0.106 0.000 1.119 39 T CA -0.550 61.654 62.100 0.174 0.000 1.008 39 T CB 1.474 70.482 68.868 0.233 0.000 1.129 39 T HN 0.781 nan 8.240 nan 0.000 0.480 40 D N 1.356 121.804 120.400 0.080 0.000 2.402 40 D HA 0.174 4.814 4.640 0.000 0.000 0.216 40 D C 0.361 176.692 176.300 0.052 0.000 1.128 40 D CA -0.308 53.725 54.000 0.055 0.000 0.833 40 D CB 0.179 41.002 40.800 0.039 0.000 0.971 40 D HN 0.456 nan 8.370 nan 0.000 0.503 41 E N 0.997 121.236 120.200 0.065 0.000 2.366 41 E HA 0.094 4.444 4.350 0.000 0.000 0.266 41 E C 1.015 177.646 176.600 0.052 0.000 1.015 41 E CA -0.006 56.428 56.400 0.056 0.000 0.906 41 E CB 1.025 30.764 29.700 0.065 0.000 0.979 41 E HN 0.054 nan 8.360 nan 0.000 0.443 42 S N 3.827 119.550 115.700 0.039 0.000 2.478 42 S HA 0.061 4.531 4.470 0.000 0.000 0.222 42 S C 0.474 175.094 174.600 0.033 0.000 1.008 42 S CA 0.190 58.410 58.200 0.033 0.000 0.928 42 S CB 0.102 63.316 63.200 0.025 0.000 0.781 42 S HN 0.436 nan 8.310 nan 0.000 0.518 43 K N 2.138 122.558 120.400 0.034 0.000 2.961 43 K HA 0.425 4.745 4.320 0.000 0.000 0.187 43 K C -1.276 175.348 176.600 0.039 0.000 1.110 43 K CA -0.290 56.017 56.287 0.032 0.000 0.968 43 K CB 1.439 33.953 32.500 0.025 0.000 1.287 43 K HN 0.106 nan 8.250 nan 0.000 0.578 44 V N 1.425 121.369 119.914 0.050 0.000 2.572 44 V HA 0.052 4.172 4.120 0.000 0.000 0.291 44 V C 1.106 177.232 176.094 0.054 0.000 1.039 44 V CA 0.334 62.670 62.300 0.061 0.000 1.055 44 V CB 1.141 33.017 31.823 0.088 0.000 0.969 44 V HN 0.684 nan 8.190 nan 0.000 0.482 45 A N 5.553 128.402 122.820 0.049 0.000 1.944 45 A HA 0.393 4.713 4.320 0.000 0.000 0.207 45 A C 0.877 178.489 177.584 0.047 0.000 1.265 45 A CA 0.537 52.599 52.037 0.041 0.000 0.712 45 A CB 0.282 19.301 19.000 0.032 0.000 0.915 45 A HN 0.893 nan 8.150 nan 0.000 0.470 46 R N -1.600 118.930 120.500 0.050 0.000 2.752 46 R HA 0.669 5.010 4.340 0.000 0.000 0.271 46 R C -1.858 174.473 176.300 0.052 0.000 1.026 46 R CA -0.819 55.311 56.100 0.050 0.000 0.901 46 R CB 0.747 31.065 30.300 0.030 0.000 1.243 46 R HN 0.139 nan 8.270 nan 0.000 0.463 47 Q N 0.383 120.208 119.800 0.043 0.000 2.305 47 Q HA 0.333 4.673 4.340 0.000 0.000 0.271 47 Q C -1.456 174.493 176.000 -0.086 0.000 1.046 47 Q CA -0.855 54.947 55.803 -0.001 0.000 0.798 47 Q CB 3.234 32.023 28.738 0.084 0.000 1.286 47 Q HN 0.518 nan 8.270 nan 0.000 0.435 48 E N 1.458 121.588 120.200 -0.116 0.000 2.199 48 E HA 0.474 4.824 4.350 0.000 0.000 0.269 48 E C -0.994 175.440 176.600 -0.276 0.000 0.899 48 E CA -0.767 55.515 56.400 -0.196 0.000 0.772 48 E CB 2.447 32.092 29.700 -0.093 0.000 1.155 48 E HN 0.196 nan 8.360 nan 0.000 0.408 49 V N 3.431 123.071 119.914 -0.457 0.000 2.427 49 V HA 0.301 4.421 4.120 0.000 0.000 0.286 49 V C -0.914 174.961 176.094 -0.365 0.000 1.034 49 V CA -0.593 61.477 62.300 -0.382 0.000 0.893 49 V CB 0.143 31.574 31.823 -0.654 0.000 0.982 49 V HN 0.580 nan 8.190 nan 0.000 0.452 50 Y N 3.665 124.013 120.300 0.079 0.000 2.468 50 Y HA 0.771 5.321 4.550 0.000 0.000 0.342 50 Y C 0.282 176.374 175.900 0.321 0.000 1.021 50 Y CA -0.676 57.521 58.100 0.161 0.000 1.079 50 Y CB 1.990 40.523 38.460 0.122 0.000 1.226 50 Y HN 0.521 nan 8.280 nan 0.000 0.460 51 R N 0.689 121.408 120.500 0.364 0.000 2.740 51 R HA 0.802 5.142 4.340 0.000 0.000 0.273 51 R C -1.303 175.171 176.300 0.289 0.000 0.998 51 R CA -0.747 55.484 56.100 0.219 0.000 0.900 51 R CB 2.170 32.461 30.300 -0.015 0.000 1.223 51 R HN 0.914 nan 8.270 nan 0.000 0.466 52 G N -0.513 108.483 108.800 0.327 0.000 2.692 52 G HA2 0.280 4.241 3.960 0.000 0.000 0.291 52 G HA3 0.280 4.241 3.960 0.000 0.000 0.291 52 G C 0.023 175.091 174.900 0.280 0.000 1.423 52 G CA -0.340 44.936 45.100 0.293 0.000 0.843 52 G HN 0.543 nan 8.290 nan 0.000 0.486 53 T N -2.651 111.985 114.554 0.136 0.000 3.086 53 T HA 0.342 4.692 4.350 0.000 0.000 0.250 53 T C 0.994 175.752 174.700 0.096 0.000 1.074 53 T CA 0.905 63.027 62.100 0.037 0.000 0.988 53 T CB -0.211 68.597 68.868 -0.101 0.000 0.988 53 T HN 1.053 nan 8.240 nan 0.000 0.530 54 T N -1.470 113.032 114.554 -0.087 0.000 2.865 54 T HA 0.518 4.868 4.350 0.000 0.000 0.294 54 T C 1.068 175.133 174.700 -1.057 0.000 1.119 54 T CA -0.050 61.697 62.100 -0.588 0.000 1.007 54 T CB 1.735 70.406 68.868 -0.329 0.000 1.225 54 T HN 0.022 nan 8.240 nan 0.000 0.515 55 S N 0.032 114.804 115.700 -1.546 0.000 2.561 55 S HA 0.010 4.480 4.470 0.000 0.000 0.225 55 S C 0.635 175.046 174.600 -0.315 0.000 0.977 55 S CA -0.054 57.346 58.200 -1.334 0.000 0.926 55 S CB -0.989 61.640 63.200 -0.952 0.000 0.769 55 S HN 0.811 nan 8.310 nan 0.000 0.533 56 N N 3.412 121.966 118.700 -0.243 0.000 2.406 56 N HA 0.125 4.865 4.740 0.000 0.000 0.265 56 N C -1.348 174.083 175.510 -0.133 0.000 1.203 56 N CA -1.532 51.441 53.050 -0.128 0.000 0.945 56 N CB 1.006 39.408 38.487 -0.143 0.000 1.165 56 N HN 0.160 nan 8.380 nan 0.000 0.485 57 P HA -0.125 nan 4.420 nan 0.000 0.220 57 P C 0.100 177.086 177.300 -0.524 0.000 1.148 57 P CA 1.098 63.799 63.100 -0.666 0.000 0.803 57 P CB 0.314 31.681 31.700 -0.556 0.000 0.782 58 D N -0.298 119.922 120.400 -0.301 0.000 2.310 58 D HA -0.031 4.609 4.640 0.000 0.000 0.212 58 D C 1.736 177.920 176.300 -0.193 0.000 0.965 58 D CA 0.776 54.635 54.000 -0.234 0.000 0.879 58 D CB -0.384 40.321 40.800 -0.159 0.000 0.921 58 D HN 0.288 nan 8.370 nan 0.000 0.510 59 L N 0.423 121.539 121.223 -0.178 0.000 2.640 59 L HA 0.169 4.510 4.340 0.000 0.000 0.230 59 L C 0.937 177.763 176.870 -0.073 0.000 1.123 59 L CA -0.309 54.468 54.840 -0.105 0.000 0.900 59 L CB 0.052 42.065 42.059 -0.077 0.000 1.146 59 L HN -0.044 nan 8.230 nan 0.000 0.484 60 R N 1.142 121.548 120.500 -0.156 0.000 2.694 60 R HA 0.261 4.602 4.340 0.000 0.000 0.268 60 R C -0.660 175.695 176.300 0.092 0.000 1.061 60 R CA -0.003 56.079 56.100 -0.031 0.000 1.133 60 R CB 0.756 30.892 30.300 -0.274 0.000 1.020 60 R HN 0.106 nan 8.270 nan 0.000 0.475 61 E N 1.416 121.744 120.200 0.214 0.000 2.317 61 E HA 0.235 4.585 4.350 0.000 0.000 0.270 61 E C -1.054 175.626 176.600 0.132 0.000 0.885 61 E CA -1.222 55.301 56.400 0.206 0.000 0.760 61 E CB 2.559 32.319 29.700 0.100 0.000 1.227 61 E HN 0.455 nan 8.360 nan 0.000 0.434 62 R N 2.478 122.927 120.500 -0.086 0.000 2.489 62 R HA 0.117 4.457 4.340 0.000 0.000 0.287 62 R C 0.971 177.124 176.300 -0.245 0.000 1.053 62 R CA 0.341 56.114 56.100 -0.544 0.000 1.036 62 R CB 0.260 30.184 30.300 -0.626 0.000 0.966 62 R HN 0.622 nan 8.270 nan 0.000 0.432 63 I N 0.284 120.710 120.570 -0.240 0.000 4.181 63 I HA 0.456 4.626 4.170 0.000 0.000 0.331 63 I C -0.044 176.008 176.117 -0.108 0.000 1.312 63 I CA -0.228 61.021 61.300 -0.085 0.000 1.146 63 I CB 0.922 38.951 38.000 0.048 0.000 1.074 63 I HN 0.433 nan 8.210 nan 0.000 0.402 64 A N 0.644 123.303 122.820 -0.267 0.000 2.594 64 A HA 0.731 5.051 4.320 0.000 0.000 0.296 64 A C -1.425 176.003 177.584 -0.261 0.000 1.061 64 A CA -0.424 51.468 52.037 -0.241 0.000 0.689 64 A CB 1.776 20.534 19.000 -0.403 0.000 1.280 64 A HN -0.061 nan 8.150 nan 0.000 0.406 65 V N 2.648 122.481 119.914 -0.135 0.000 2.444 65 V HA 0.546 4.667 4.120 0.000 0.000 0.294 65 V C -0.333 175.742 176.094 -0.031 0.000 1.022 65 V CA -0.205 62.038 62.300 -0.095 0.000 0.850 65 V CB 1.068 32.859 31.823 -0.053 0.000 0.992 65 V HN 0.752 nan 8.190 nan 0.000 0.426 66 L N 3.240 124.456 121.223 -0.012 0.000 2.303 66 L HA 0.658 4.998 4.340 0.000 0.000 0.266 66 L C 0.025 176.946 176.870 0.086 0.000 1.011 66 L CA -1.064 53.819 54.840 0.071 0.000 0.818 66 L CB 1.834 43.977 42.059 0.140 0.000 1.326 66 L HN 0.719 nan 8.230 nan 0.000 0.435 67 D N 0.331 120.795 120.400 0.106 0.000 2.393 67 D HA 0.164 4.804 4.640 0.000 0.000 0.246 67 D C 0.665 177.035 176.300 0.117 0.000 1.275 67 D CA -0.113 53.942 54.000 0.092 0.000 0.979 67 D CB 0.785 41.634 40.800 0.081 0.000 1.101 67 D HN 0.559 nan 8.370 nan 0.000 0.505 68 A N -0.719 122.160 122.820 0.097 0.000 2.208 68 A HA 0.016 4.336 4.320 0.000 0.000 0.209 68 A C 1.557 179.209 177.584 0.113 0.000 1.161 68 A CA 0.522 52.624 52.037 0.108 0.000 0.782 68 A CB -0.497 18.549 19.000 0.078 0.000 0.816 68 A HN 0.520 nan 8.150 nan 0.000 0.477 69 E N -0.789 119.468 120.200 0.094 0.000 2.216 69 E HA 0.062 4.413 4.350 0.000 0.000 0.192 69 E C 1.070 177.702 176.600 0.054 0.000 0.973 69 E CA 0.547 56.987 56.400 0.067 0.000 0.851 69 E CB -0.215 29.513 29.700 0.046 0.000 0.804 69 E HN 0.325 nan 8.360 nan 0.000 0.477 70 T N 0.211 114.815 114.554 0.082 0.000 2.900 70 T HA 0.082 4.432 4.350 0.000 0.000 0.307 70 T C 0.601 175.233 174.700 -0.113 0.000 1.065 70 T CA 0.014 62.133 62.100 0.031 0.000 1.105 70 T CB 0.380 69.318 68.868 0.117 0.000 0.979 70 T HN -0.085 nan 8.240 nan 0.000 0.544 71 R N 1.835 122.083 120.500 -0.419 0.000 2.566 71 R HA 0.205 4.545 4.340 0.000 0.000 0.388 71 R C 0.132 175.560 176.300 -1.455 0.000 0.989 71 R CA -0.102 55.331 56.100 -1.113 0.000 1.164 71 R CB 0.252 30.174 30.300 -0.630 0.000 1.459 71 R HN 0.860 nan 8.270 nan 0.000 0.553 72 T N -2.901 111.182 114.554 -0.786 0.000 2.883 72 T HA 0.733 5.083 4.350 0.000 0.000 0.296 72 T C -0.923 173.932 174.700 0.258 0.000 1.117 72 T CA -0.726 61.213 62.100 -0.269 0.000 1.006 72 T CB 2.403 71.246 68.868 -0.041 0.000 1.191 72 T HN -0.014 nan 8.240 nan 0.000 0.508 73 F N 0.721 120.821 119.950 0.249 0.000 2.665 73 F HA 0.636 5.163 4.527 0.000 0.000 0.308 73 F C -1.882 173.971 175.800 0.088 0.000 1.112 73 F CA -0.894 57.245 58.000 0.232 0.000 0.972 73 F CB 1.835 41.032 39.000 0.328 0.000 1.295 73 F HN 0.999 nan 8.300 nan 0.000 0.440 74 K N 2.905 122.706 120.400 -0.998 0.000 2.397 74 K HA 0.587 4.907 4.320 0.000 0.000 0.253 74 K C -2.079 173.831 176.600 -1.150 0.000 0.932 74 K CA -0.791 54.931 56.287 -0.941 0.000 0.795 74 K CB 2.223 34.262 32.500 -0.768 0.000 1.159 74 K HN 0.469 nan 8.250 nan 0.000 0.424 75 D N 2.883 122.872 120.400 -0.684 0.000 2.440 75 D HA 0.347 4.988 4.640 0.000 0.000 0.239 75 D C -0.369 175.763 176.300 -0.280 0.000 1.084 75 D CA -0.631 53.169 54.000 -0.334 0.000 0.843 75 D CB 1.645 42.455 40.800 0.018 0.000 1.097 75 D HN 0.657 nan 8.370 nan 0.000 0.531 76 A N 3.490 126.172 122.820 -0.230 0.000 2.465 76 A HA 0.147 4.467 4.320 0.000 0.000 0.255 76 A C 0.713 178.235 177.584 -0.103 0.000 1.274 76 A CA -0.334 51.601 52.037 -0.170 0.000 0.920 76 A CB 0.187 19.093 19.000 -0.157 0.000 1.033 76 A HN 0.388 nan 8.150 nan 0.000 0.516 77 D N 1.659 122.006 120.400 -0.089 0.000 3.133 77 D HA 0.227 4.867 4.640 0.000 0.000 0.288 77 D C 0.188 176.432 176.300 -0.093 0.000 1.346 77 D CA 0.365 54.332 54.000 -0.055 0.000 0.934 77 D CB -0.087 40.705 40.800 -0.015 0.000 1.042 77 D HN 0.340 nan 8.370 nan 0.000 0.506 78 T N -1.933 112.549 114.554 -0.120 0.000 2.916 78 T HA 0.527 4.878 4.350 0.000 0.000 0.292 78 T C -0.022 174.711 174.700 0.055 0.000 1.055 78 T CA -1.049 60.953 62.100 -0.164 0.000 1.009 78 T CB 1.415 70.007 68.868 -0.460 0.000 1.118 78 T HN 0.043 nan 8.240 nan 0.000 0.497 79 N N 0.525 119.365 118.700 0.234 0.000 2.443 79 N HA 0.317 5.057 4.740 0.000 0.000 0.295 79 N C 1.324 176.951 175.510 0.195 0.000 1.076 79 N CA -0.577 52.585 53.050 0.185 0.000 0.919 79 N CB 1.505 40.096 38.487 0.174 0.000 1.176 79 N HN 0.803 nan 8.380 nan 0.000 0.487 80 S N 0.486 116.255 115.700 0.115 0.000 2.442 80 S HA -0.095 4.375 4.470 0.000 0.000 0.236 80 S C 1.615 176.262 174.600 0.079 0.000 1.007 80 S CA 0.841 59.097 58.200 0.093 0.000 0.965 80 S CB -0.221 63.015 63.200 0.059 0.000 0.773 80 S HN 0.705 nan 8.310 nan 0.000 0.504 81 G N 0.565 109.407 108.800 0.069 0.000 3.233 81 G HA2 0.506 4.466 3.960 0.000 0.000 0.227 81 G HA3 0.506 4.466 3.960 0.000 0.000 0.227 81 G C 0.078 174.986 174.900 0.014 0.000 1.175 81 G CA -0.313 44.811 45.100 0.040 0.000 0.781 81 G HN 0.442 nan 8.290 nan 0.000 0.542 82 L N -0.660 120.567 121.223 0.006 0.000 2.333 82 L HA 0.436 4.776 4.340 0.000 0.000 0.263 82 L C -0.673 176.077 176.870 -0.199 0.000 1.014 82 L CA -1.071 53.686 54.840 -0.138 0.000 0.820 82 L CB 2.390 44.269 42.059 -0.300 0.000 1.352 82 L HN -0.070 nan 8.230 nan 0.000 0.421 83 N N -0.389 118.151 118.700 -0.266 0.000 2.417 83 N HA 0.597 5.337 4.740 0.000 0.000 0.300 83 N C -1.763 173.494 175.510 -0.421 0.000 1.102 83 N CA -0.462 52.451 53.050 -0.229 0.000 0.886 83 N CB 1.487 39.885 38.487 -0.148 0.000 1.203 83 N HN 0.290 nan 8.380 nan 0.000 0.496 84 Y N -0.090 120.109 120.300 -0.169 0.000 2.536 84 Y HA 0.466 5.016 4.550 0.000 0.000 0.347 84 Y C -0.644 175.049 175.900 -0.346 0.000 1.000 84 Y CA -0.743 57.282 58.100 -0.124 0.000 1.051 84 Y CB 1.626 39.944 38.460 -0.237 0.000 1.259 84 Y HN 0.287 nan 8.280 nan 0.000 0.468 85 W N 2.239 123.448 121.300 -0.152 0.000 2.702 85 W HA 0.478 5.138 4.660 0.000 0.000 0.331 85 W C -1.551 174.705 176.519 -0.437 0.000 1.049 85 W CA -1.120 56.049 57.345 -0.293 0.000 1.230 85 W CB 1.967 31.229 29.460 -0.331 0.000 1.408 85 W HN 0.507 nan 8.180 nan 0.000 0.492 86 Y N 0.987 121.167 120.300 -0.199 0.000 2.536 86 Y HA 0.516 5.067 4.550 0.000 0.000 0.347 86 Y C -0.145 175.608 175.900 -0.245 0.000 1.000 86 Y CA -0.927 57.155 58.100 -0.030 0.000 1.051 86 Y CB 2.331 40.806 38.460 0.026 0.000 1.259 86 Y HN 0.223 nan 8.280 nan 0.000 0.468 87 W N 1.316 122.787 121.300 0.283 0.000 3.127 87 W HA 0.647 5.307 4.660 0.000 0.000 0.330 87 W C -1.769 174.790 176.519 0.066 0.000 1.187 87 W CA -0.950 56.483 57.345 0.146 0.000 1.198 87 W CB 2.098 31.616 29.460 0.096 0.000 1.408 87 W HN 0.115 nan 8.180 nan 0.000 0.529 88 V N 1.995 121.995 119.914 0.143 0.000 2.487 88 V HA 0.146 4.266 4.120 0.000 0.000 0.298 88 V C -0.687 175.357 176.094 -0.084 0.000 1.028 88 V CA -0.374 61.825 62.300 -0.168 0.000 0.860 88 V CB 1.866 33.246 31.823 -0.737 0.000 0.991 88 V HN 0.361 nan 8.190 nan 0.000 0.427 89 D N 4.006 124.392 120.400 -0.023 0.000 2.392 89 D HA 0.356 4.997 4.640 0.000 0.000 0.228 89 D C -0.591 175.686 176.300 -0.037 0.000 1.074 89 D CA -0.136 53.868 54.000 0.007 0.000 0.838 89 D CB 1.796 42.663 40.800 0.112 0.000 1.067 89 D HN 0.235 nan 8.370 nan 0.000 0.511 90 V N 4.720 124.615 119.914 -0.031 0.000 2.385 90 V HA 0.225 4.345 4.120 0.000 0.000 0.269 90 V C 0.256 176.366 176.094 0.027 0.000 1.043 90 V CA -0.657 61.650 62.300 0.011 0.000 0.906 90 V CB 1.367 33.224 31.823 0.056 0.000 0.995 90 V HN 0.349 nan 8.190 nan 0.000 0.467 91 V N 5.426 125.360 119.914 0.033 0.000 2.370 91 V HA 0.405 4.525 4.120 0.000 0.000 0.279 91 V C 0.587 176.702 176.094 0.034 0.000 1.029 91 V CA -0.322 61.995 62.300 0.029 0.000 0.870 91 V CB 1.715 33.554 31.823 0.028 0.000 0.984 91 V HN 0.996 nan 8.190 nan 0.000 0.451 92 S N 3.004 118.721 115.700 0.028 0.000 2.645 92 S HA 0.275 4.745 4.470 0.000 0.000 0.266 92 S C 0.841 175.456 174.600 0.024 0.000 1.258 92 S CA -0.442 57.775 58.200 0.029 0.000 0.990 92 S CB 0.912 64.127 63.200 0.024 0.000 0.967 92 S HN 0.719 nan 8.310 nan 0.000 0.556 93 E N 0.549 120.763 120.200 0.023 0.000 2.265 93 E HA -0.120 4.230 4.350 0.000 0.000 0.196 93 E C 0.231 176.839 176.600 0.015 0.000 0.996 93 E CA 1.129 57.540 56.400 0.019 0.000 0.832 93 E CB -0.367 29.344 29.700 0.019 0.000 0.756 93 E HN 0.668 nan 8.360 nan 0.000 0.491 94 N N 0.575 119.283 118.700 0.013 0.000 2.546 94 N HA 0.051 4.792 4.740 0.000 0.000 0.286 94 N C -0.841 174.673 175.510 0.007 0.000 1.259 94 N CA -0.060 52.995 53.050 0.009 0.000 0.939 94 N CB 0.729 39.221 38.487 0.008 0.000 1.243 94 N HN -0.049 nan 8.380 nan 0.000 0.511 95 Q N -1.777 118.028 119.800 0.008 0.000 2.406 95 Q HA -0.240 4.101 4.340 0.000 0.000 0.236 95 Q C -0.146 175.855 176.000 0.001 0.000 0.799 95 Q CA 1.118 56.924 55.803 0.004 0.000 1.286 95 Q CB -2.092 26.646 28.738 0.000 0.000 1.615 95 Q HN 0.526 nan 8.270 nan 0.000 0.621 96 A N 0.814 123.637 122.820 0.005 0.000 2.440 96 A HA 0.385 4.705 4.320 0.000 0.000 0.251 96 A C 0.260 177.845 177.584 0.002 0.000 1.089 96 A CA -0.120 51.918 52.037 0.002 0.000 0.779 96 A CB 0.423 19.428 19.000 0.008 0.000 1.022 96 A HN 0.147 nan 8.150 nan 0.000 0.492 97 Q N 2.159 121.953 119.800 -0.009 0.000 2.400 97 Q HA 0.346 4.686 4.340 0.000 0.000 0.255 97 Q C -1.028 174.965 176.000 -0.013 0.000 1.008 97 Q CA -0.317 55.475 55.803 -0.017 0.000 0.841 97 Q CB 1.418 30.130 28.738 -0.044 0.000 1.220 97 Q HN 0.412 nan 8.270 nan 0.000 0.474 98 V N 3.484 123.399 119.914 0.002 0.000 2.270 98 V HA 0.215 4.336 4.120 0.000 0.000 0.263 98 V C 0.250 176.351 176.094 0.012 0.000 1.066 98 V CA -0.634 61.674 62.300 0.014 0.000 0.857 98 V CB 0.989 32.830 31.823 0.031 0.000 1.099 98 V HN 0.399 nan 8.190 nan 0.000 0.476 99 V N 4.378 124.297 119.914 0.008 0.000 2.498 99 V HA 0.373 4.493 4.120 0.000 0.000 0.279 99 V C 0.907 177.052 176.094 0.085 0.000 1.048 99 V CA -0.156 62.160 62.300 0.027 0.000 0.967 99 V CB 1.721 33.533 31.823 -0.018 0.000 0.988 99 V HN 0.946 nan 8.190 nan 0.000 0.473 100 S N 4.025 119.796 115.700 0.119 0.000 2.634 100 S HA 0.248 4.719 4.470 0.000 0.000 0.261 100 S C 0.117 174.844 174.600 0.210 0.000 1.271 100 S CA -0.572 57.710 58.200 0.137 0.000 0.985 100 S CB 0.221 63.481 63.200 0.100 0.000 0.968 100 S HN 0.943 nan 8.310 nan 0.000 0.568 101 N N 0.350 119.133 118.700 0.139 0.000 2.371 101 N HA 0.459 5.199 4.740 0.000 0.000 0.243 101 N C -0.353 175.160 175.510 0.005 0.000 1.287 101 N CA -0.451 52.669 53.050 0.117 0.000 0.911 101 N CB 0.298 38.827 38.487 0.069 0.000 1.142 101 N HN 0.894 nan 8.380 nan 0.000 0.451 102 A N 0.054 122.800 122.820 -0.124 0.000 2.302 102 A HA 0.554 4.874 4.320 0.000 0.000 0.285 102 A C 0.098 177.527 177.584 -0.257 0.000 1.105 102 A CA -0.631 51.059 52.037 -0.579 0.000 0.816 102 A CB 0.181 18.802 19.000 -0.631 0.000 1.067 102 A HN 0.794 nan 8.150 nan 0.000 0.489 103 V N -1.064 118.685 119.914 -0.276 0.000 3.001 103 V HA 0.955 5.075 4.120 0.000 0.000 0.314 103 V C -0.269 175.677 176.094 -0.247 0.000 1.099 103 V CA -0.126 62.084 62.300 -0.151 0.000 0.989 103 V CB 1.468 33.258 31.823 -0.055 0.000 1.040 103 V HN 1.195 nan 8.190 nan 0.000 0.434 104 T N 0.279 114.640 114.554 -0.322 0.000 2.868 104 T HA 0.510 4.860 4.350 0.000 0.000 0.306 104 T C 0.753 175.227 174.700 -0.377 0.000 1.224 104 T CA 0.388 62.112 62.100 -0.626 0.000 1.012 104 T CB 1.912 69.939 68.868 -1.401 0.000 1.221 104 T HN 1.351 nan 8.240 nan 0.000 0.499 105 T N 0.463 114.802 114.554 -0.359 0.000 3.081 105 T HA 0.409 4.760 4.350 0.000 0.000 0.255 105 T C 1.013 175.580 174.700 -0.221 0.000 1.113 105 T CA 0.379 62.375 62.100 -0.172 0.000 1.082 105 T CB -0.230 68.624 68.868 -0.023 0.000 0.939 105 T HN 0.843 nan 8.240 nan 0.000 0.506 106 A N 3.358 125.934 122.820 -0.408 0.000 2.524 106 A HA 0.503 4.823 4.320 0.000 0.000 0.250 106 A C -1.475 176.028 177.584 -0.135 0.000 1.078 106 A CA -1.092 50.785 52.037 -0.267 0.000 0.761 106 A CB -0.524 18.281 19.000 -0.325 0.000 1.012 106 A HN 0.361 nan 8.150 nan 0.000 0.500 120 E N 0.850 121.086 120.200 0.061 0.000 2.274 120 E HA 0.062 4.412 4.350 0.000 0.000 0.194 120 E C -0.233 176.522 176.600 0.258 0.000 0.996 120 E CA 0.863 57.343 56.400 0.133 0.000 0.840 120 E CB -0.029 29.713 29.700 0.071 0.000 0.772 120 E HN 0.595 nan 8.360 nan 0.000 0.491 121 c N 3.173 121.896 118.600 0.204 0.000 2.218 121 c HA 0.296 4.866 4.570 0.000 0.000 0.353 121 c C 0.191 174.325 174.090 0.074 0.000 1.070 121 c CA -0.809 55.645 56.329 0.210 0.000 1.497 121 c CB -1.291 41.311 42.510 0.153 0.000 1.951 121 c HN 0.080 nan 8.230 nan 0.000 0.493 122 K N 2.484 122.904 120.400 0.034 0.000 2.426 122 K HA 0.483 4.804 4.320 0.000 0.000 0.251 122 K C -2.914 173.651 176.600 -0.058 0.000 0.941 122 K CA -2.132 54.148 56.287 -0.011 0.000 0.808 122 K CB 1.368 33.867 32.500 -0.002 0.000 1.265 122 K HN 0.043 nan 8.250 nan 0.000 0.432 123 P HA 0.003 nan 4.420 nan 0.000 0.262 123 P C 0.657 177.901 177.300 -0.093 0.000 1.182 123 P CA 1.189 64.242 63.100 -0.079 0.000 0.761 123 P CB 0.320 31.984 31.700 -0.060 0.000 0.795 124 G N 1.944 110.669 108.800 -0.126 0.000 2.195 124 G HA2 -0.180 3.780 3.960 0.000 0.000 0.246 124 G HA3 -0.180 3.780 3.960 0.000 0.000 0.246 124 G C 0.447 175.247 174.900 -0.166 0.000 0.984 124 G CA -0.058 44.964 45.100 -0.130 0.000 0.633 124 G HN 0.843 nan 8.290 nan 0.000 0.525 125 A N 0.154 122.840 122.820 -0.223 0.000 2.462 125 A HA 0.644 4.964 4.320 0.000 0.000 0.243 125 A C 0.538 177.827 177.584 -0.491 0.000 1.076 125 A CA 1.365 53.209 52.037 -0.321 0.000 0.773 125 A CB 0.430 19.206 19.000 -0.373 0.000 1.010 125 A HN 0.774 nan 8.150 nan 0.000 0.493 126 T N 2.491 116.817 114.554 -0.379 0.000 2.792 126 T HA 0.558 4.908 4.350 0.000 0.000 0.280 126 T C -0.781 173.821 174.700 -0.164 0.000 0.990 126 T CA 0.108 62.029 62.100 -0.297 0.000 0.960 126 T CB 0.271 69.074 68.868 -0.109 0.000 0.939 126 T HN 0.387 nan 8.240 nan 0.000 0.439 127 F N 1.914 121.864 119.950 -0.001 0.000 2.458 127 F HA 0.526 5.053 4.527 0.000 0.000 0.336 127 F C 0.650 176.452 175.800 0.003 0.000 1.114 127 F CA -1.049 56.951 58.000 -0.001 0.000 0.987 127 F CB 1.671 40.669 39.000 -0.003 0.000 1.130 127 F HN 0.415 nan 8.300 nan 0.000 0.458 128 E N 3.238 123.556 120.200 0.196 0.000 2.234 128 E HA 0.233 4.584 4.350 0.000 0.000 0.266 128 E C -0.586 176.058 176.600 0.073 0.000 0.877 128 E CA -0.623 55.841 56.400 0.107 0.000 0.758 128 E CB 0.910 30.654 29.700 0.074 0.000 1.170 128 E HN 0.670 nan 8.360 nan 0.000 0.415 129 N N 2.956 121.689 118.700 0.055 0.000 2.727 129 N HA -0.237 4.503 4.740 0.000 0.000 0.249 129 N C -0.990 174.532 175.510 0.020 0.000 1.048 129 N CA 1.716 54.786 53.050 0.033 0.000 0.714 129 N CB -1.087 37.416 38.487 0.026 0.000 0.959 129 N HN 0.750 nan 8.380 nan 0.000 0.544 130 R N -3.509 117.002 120.500 0.018 0.000 2.741 130 R HA 0.541 4.882 4.340 0.000 0.000 0.274 130 R C -1.372 174.904 176.300 -0.041 0.000 1.029 130 R CA -0.876 55.213 56.100 -0.018 0.000 0.880 130 R CB 0.655 30.933 30.300 -0.037 0.000 1.264 130 R HN -0.140 nan 8.270 nan 0.000 0.465 131 T N 1.071 115.580 114.554 -0.075 0.000 2.824 131 T HA 0.502 4.853 4.350 0.000 0.000 0.280 131 T C -0.880 173.707 174.700 -0.188 0.000 0.995 131 T CA -0.557 61.486 62.100 -0.095 0.000 1.009 131 T CB 1.573 70.406 68.868 -0.057 0.000 0.955 131 T HN 0.305 nan 8.240 nan 0.000 0.452 132 V N 3.350 123.106 119.914 -0.263 0.000 2.444 132 V HA 0.363 4.483 4.120 0.000 0.000 0.294 132 V C -0.453 175.517 176.094 -0.207 0.000 1.022 132 V CA -0.918 61.150 62.300 -0.386 0.000 0.850 132 V CB 1.861 33.103 31.823 -0.968 0.000 0.992 132 V HN 0.814 nan 8.190 nan 0.000 0.426 133 D N 3.165 123.479 120.400 -0.144 0.000 2.359 133 D HA 0.218 4.858 4.640 0.000 0.000 0.230 133 D C 0.677 176.940 176.300 -0.061 0.000 1.118 133 D CA -0.267 53.689 54.000 -0.073 0.000 0.844 133 D CB 1.656 42.429 40.800 -0.046 0.000 1.059 133 D HN 0.599 nan 8.370 nan 0.000 0.493 134 c N 2.582 121.161 118.600 -0.035 0.000 2.539 134 c HA 0.231 4.801 4.570 0.000 0.000 0.271 134 c C 1.790 175.875 174.090 -0.009 0.000 1.412 134 c CA 0.258 56.579 56.329 -0.013 0.000 1.729 134 c CB -1.224 41.289 42.510 0.005 0.000 1.739 134 c HN 0.905 nan 8.230 nan 0.000 0.570 135 G N 0.390 109.185 108.800 -0.007 0.000 2.258 135 G HA2 0.000 3.960 3.960 0.000 0.000 0.274 135 G HA3 0.000 3.960 3.960 0.000 0.000 0.274 135 G C 0.961 175.864 174.900 0.005 0.000 1.021 135 G CA 0.642 45.744 45.100 0.003 0.000 0.798 135 G HN 1.542 nan 8.290 nan 0.000 0.507 136 G N -2.788 106.012 108.800 -0.001 0.000 2.159 136 G HA2 0.042 4.002 3.960 0.000 0.000 0.256 136 G HA3 0.042 4.002 3.960 0.000 0.000 0.256 136 G C 1.073 175.964 174.900 -0.015 0.000 0.977 136 G CA 1.284 46.380 45.100 -0.005 0.000 0.652 136 G HN 2.297 nan 8.290 nan 0.000 0.531 137 V N -1.934 117.970 119.914 -0.016 0.000 3.185 137 V HA 0.793 4.913 4.120 0.000 0.000 0.305 137 V C 0.638 176.712 176.094 -0.034 0.000 1.090 137 V CA 0.332 62.621 62.300 -0.018 0.000 1.107 137 V CB 1.263 33.081 31.823 -0.010 0.000 1.061 137 V HN 0.354 nan 8.190 nan 0.000 0.480 138 T N 4.553 119.087 114.554 -0.034 0.000 2.859 138 T HA 0.746 5.097 4.350 0.000 0.000 0.281 138 T C -0.129 174.544 174.700 -0.046 0.000 1.005 138 T CA -0.072 61.999 62.100 -0.048 0.000 1.025 138 T CB 0.986 69.829 68.868 -0.042 0.000 0.977 138 T HN 0.966 nan 8.240 nan 0.000 0.458 139 I N -0.928 119.606 120.570 -0.061 0.000 2.969 139 I HA 1.007 5.177 4.170 0.000 0.000 0.307 139 I C -0.274 175.805 176.117 -0.063 0.000 1.149 139 I CA -1.018 60.249 61.300 -0.055 0.000 1.008 139 I CB 2.450 40.418 38.000 -0.053 0.000 1.232 139 I HN 0.815 nan 8.210 nan 0.000 0.435 140 G N 1.430 110.196 108.800 -0.056 0.000 2.377 140 G HA2 0.472 4.432 3.960 0.000 0.000 0.297 140 G HA3 0.472 4.432 3.960 0.000 0.000 0.297 140 G C -0.682 174.187 174.900 -0.053 0.000 1.547 140 G CA 0.091 45.156 45.100 -0.059 0.000 0.833 140 G HN 0.995 nan 8.290 nan 0.000 0.583 141 T N -2.533 111.990 114.554 -0.052 0.000 3.364 141 T HA 0.752 5.103 4.350 0.000 0.000 0.179 141 T C 1.033 175.707 174.700 -0.043 0.000 0.939 141 T CA 1.265 63.340 62.100 -0.042 0.000 1.094 141 T CB 0.301 69.147 68.868 -0.036 0.000 1.532 141 T HN 2.064 nan 8.240 nan 0.000 0.346 142 S N -1.071 114.608 115.700 -0.035 0.000 2.688 142 S HA 0.643 5.113 4.470 0.000 0.000 0.275 142 S C -1.350 173.246 174.600 -0.007 0.000 1.175 142 S CA -0.619 57.567 58.200 -0.024 0.000 0.818 142 S CB 1.640 64.841 63.200 0.002 0.000 1.157 142 S HN 1.105 nan 8.310 nan 0.000 0.482 143 c N 2.180 120.803 118.600 0.038 0.000 3.319 143 c HA 0.531 5.101 4.570 0.000 0.000 0.258 143 c C -3.023 171.145 174.090 0.130 0.000 1.068 143 c CA -0.954 55.426 56.329 0.086 0.000 1.193 143 c CB -1.180 41.397 42.510 0.112 0.000 1.770 143 c HN 0.792 nan 8.230 nan 0.000 0.604 144 P HA 0.175 nan 4.420 nan 0.000 0.268 144 P C -0.288 177.043 177.300 0.051 0.000 1.205 144 P CA 0.418 63.556 63.100 0.063 0.000 0.771 144 P CB 0.550 32.272 31.700 0.037 0.000 0.858 145 N N 1.829 120.550 118.700 0.036 0.000 2.492 145 N HA 0.072 4.812 4.740 0.000 0.000 0.260 145 N C 0.361 175.876 175.510 0.008 0.000 1.215 145 N CA 0.510 53.568 53.050 0.014 0.000 0.923 145 N CB -0.201 38.284 38.487 -0.004 0.000 1.092 145 N HN 0.475 nan 8.380 nan 0.000 0.448 146 D N -0.846 119.556 120.400 0.002 0.000 2.911 146 D HA -0.207 4.434 4.640 0.000 0.000 0.227 146 D C -0.768 175.533 176.300 0.001 0.000 1.164 146 D CA 0.769 54.768 54.000 -0.002 0.000 0.782 146 D CB -0.940 39.856 40.800 -0.005 0.000 1.094 146 D HN 0.354 nan 8.370 nan 0.000 0.425 147 S N -0.596 115.107 115.700 0.007 0.000 2.580 147 S HA 0.204 4.674 4.470 0.000 0.000 0.274 147 S C 0.880 175.481 174.600 0.002 0.000 1.329 147 S CA -0.159 58.045 58.200 0.006 0.000 1.036 147 S CB 0.957 64.164 63.200 0.013 0.000 0.919 147 S HN 0.147 nan 8.310 nan 0.000 0.515 148 D N 1.662 122.062 120.400 -0.000 0.000 2.367 148 D HA 0.211 4.851 4.640 0.000 0.000 0.207 148 D C -0.052 176.247 176.300 -0.001 0.000 1.034 148 D CA 0.529 54.527 54.000 -0.003 0.000 0.861 148 D CB 0.273 41.070 40.800 -0.005 0.000 0.943 148 D HN 0.399 nan 8.370 nan 0.000 0.515 149 K N 0.742 121.144 120.400 0.003 0.000 2.575 149 K HA 0.207 4.527 4.320 0.000 0.000 0.255 149 K C -1.646 174.958 176.600 0.007 0.000 0.953 149 K CA -0.336 55.955 56.287 0.007 0.000 0.840 149 K CB 1.476 33.978 32.500 0.004 0.000 1.303 149 K HN -0.268 nan 8.250 nan 0.000 0.438 150 Q N 2.532 122.340 119.800 0.012 0.000 2.433 150 Q HA 0.507 4.847 4.340 0.000 0.000 0.279 150 Q C -0.848 175.148 176.000 -0.008 0.000 1.105 150 Q CA -1.306 54.499 55.803 0.005 0.000 0.815 150 Q CB 2.567 31.313 28.738 0.014 0.000 1.403 150 Q HN 0.442 nan 8.270 nan 0.000 0.435 151 K N 1.766 122.146 120.400 -0.034 0.000 2.098 151 K HA 0.448 4.768 4.320 0.000 0.000 0.258 151 K C -2.368 174.150 176.600 -0.137 0.000 0.973 151 K CA -1.798 54.440 56.287 -0.082 0.000 0.898 151 K CB 0.802 33.256 32.500 -0.076 0.000 1.057 151 K HN 0.320 nan 8.250 nan 0.000 0.447 152 P HA 0.039 nan 4.420 nan 0.000 0.275 152 P C 0.110 177.285 177.300 -0.209 0.000 1.228 152 P CA -0.068 62.811 63.100 -0.369 0.000 0.786 152 P CB 0.814 31.997 31.700 -0.862 0.000 0.927 153 L N 1.478 122.621 121.223 -0.134 0.000 2.162 153 L HA 0.125 4.465 4.340 0.000 0.000 0.205 153 L C 0.975 177.755 176.870 -0.150 0.000 1.086 153 L CA 1.011 55.785 54.840 -0.110 0.000 0.778 153 L CB -0.081 41.938 42.059 -0.067 0.000 0.928 153 L HN 0.313 nan 8.230 nan 0.000 0.446 154 I N 0.045 120.521 120.570 -0.157 0.000 2.619 154 I HA 0.353 4.523 4.170 0.000 0.000 0.292 154 I C -0.579 175.430 176.117 -0.180 0.000 1.100 154 I CA -0.444 60.725 61.300 -0.219 0.000 1.043 154 I CB 2.506 40.406 38.000 -0.167 0.000 1.239 154 I HN -0.120 nan 8.210 nan 0.000 0.420 155 I N 6.093 126.526 120.570 -0.228 0.000 2.406 155 I HA 0.441 4.611 4.170 0.000 0.000 0.290 155 I C -0.667 175.397 176.117 -0.087 0.000 0.999 155 I CA -0.594 60.640 61.300 -0.110 0.000 1.124 155 I CB 2.032 39.971 38.000 -0.103 0.000 1.289 155 I HN 0.227 nan 8.210 nan 0.000 0.441 156 L N 6.719 127.952 121.223 0.016 0.000 2.322 156 L HA 0.535 4.875 4.340 0.000 0.000 0.281 156 L C -0.383 176.523 176.870 0.059 0.000 1.014 156 L CA -0.730 54.149 54.840 0.065 0.000 0.815 156 L CB 1.542 43.657 42.059 0.093 0.000 1.247 156 L HN 0.476 nan 8.230 nan 0.000 0.421 157 K N 3.266 123.707 120.400 0.068 0.000 2.575 157 K HA 0.186 4.506 4.320 0.000 0.000 0.236 157 K C -0.238 176.394 176.600 0.053 0.000 0.976 157 K CA -0.432 55.885 56.287 0.050 0.000 0.985 157 K CB 0.944 33.470 32.500 0.043 0.000 1.198 157 K HN 0.641 nan 8.250 nan 0.000 0.464 158 N N 1.888 120.614 118.700 0.043 0.000 2.725 158 N HA -0.245 4.495 4.740 0.000 0.000 0.251 158 N C -1.379 174.158 175.510 0.045 0.000 1.031 158 N CA 0.577 53.649 53.050 0.036 0.000 0.720 158 N CB -0.251 38.253 38.487 0.029 0.000 0.930 158 N HN 0.638 nan 8.380 nan 0.000 0.543 159 A N -0.208 122.649 122.820 0.062 0.000 2.532 159 A HA 0.793 5.114 4.320 0.000 0.000 0.290 159 A C -0.372 177.256 177.584 0.074 0.000 1.143 159 A CA -0.325 51.759 52.037 0.078 0.000 0.728 159 A CB 1.897 20.984 19.000 0.145 0.000 1.317 159 A HN 0.178 nan 8.150 nan 0.000 0.414 160 T N 0.350 114.938 114.554 0.057 0.000 2.841 160 T HA 0.587 4.937 4.350 0.000 0.000 0.283 160 T C -1.228 173.500 174.700 0.047 0.000 1.000 160 T CA -0.381 61.745 62.100 0.042 0.000 0.977 160 T CB 1.434 70.307 68.868 0.008 0.000 0.979 160 T HN 1.138 nan 8.240 nan 0.000 0.446 161 V N 4.153 124.108 119.914 0.067 0.000 2.656 161 V HA 0.850 4.970 4.120 0.000 0.000 0.307 161 V C -1.405 174.699 176.094 0.016 0.000 1.051 161 V CA -0.722 61.620 62.300 0.070 0.000 0.893 161 V CB 1.579 33.510 31.823 0.180 0.000 0.999 161 V HN 0.959 nan 8.190 nan 0.000 0.426 162 K N 3.257 123.653 120.400 -0.008 0.000 2.508 162 K HA 0.598 4.919 4.320 0.000 0.000 0.260 162 K C -0.487 176.100 176.600 -0.022 0.000 0.949 162 K CA -0.751 55.526 56.287 -0.017 0.000 0.834 162 K CB 1.571 34.066 32.500 -0.009 0.000 1.365 162 K HN 0.682 nan 8.250 nan 0.000 0.437 163 N N 0.108 118.794 118.700 -0.024 0.000 2.648 163 N HA -0.212 4.528 4.740 0.000 0.000 0.265 163 N C -1.599 173.885 175.510 -0.043 0.000 1.100 163 N CA 0.390 53.429 53.050 -0.018 0.000 0.715 163 N CB -0.878 37.614 38.487 0.008 0.000 0.881 163 N HN 0.518 nan 8.380 nan 0.000 0.548 164 L N 0.058 121.226 121.223 -0.093 0.000 2.422 164 L HA 0.598 4.939 4.340 0.000 0.000 0.264 164 L C -0.655 176.101 176.870 -0.189 0.000 0.984 164 L CA -0.724 54.042 54.840 -0.122 0.000 0.819 164 L CB 1.967 43.947 42.059 -0.132 0.000 1.330 164 L HN 0.272 nan 8.230 nan 0.000 0.410 165 R N 4.518 124.924 120.500 -0.155 0.000 2.494 165 R HA 0.678 5.019 4.340 0.000 0.000 0.305 165 R C -1.509 174.685 176.300 -0.176 0.000 0.959 165 R CA -0.631 55.371 56.100 -0.164 0.000 0.864 165 R CB 1.218 31.466 30.300 -0.086 0.000 1.159 165 R HN 0.759 nan 8.270 nan 0.000 0.446 166 I N 3.757 124.197 120.570 -0.217 0.000 2.339 166 I HA 0.138 4.308 4.170 0.000 0.000 0.290 166 I C 0.497 176.576 176.117 -0.064 0.000 0.994 166 I CA -0.615 60.592 61.300 -0.156 0.000 1.191 166 I CB 1.883 39.752 38.000 -0.218 0.000 1.343 166 I HN 0.717 nan 8.210 nan 0.000 0.458 167 S N 4.743 120.404 115.700 -0.065 0.000 2.563 167 S HA 0.119 4.589 4.470 0.000 0.000 0.284 167 S C 1.316 175.864 174.600 -0.087 0.000 1.331 167 S CA -0.013 58.145 58.200 -0.070 0.000 1.047 167 S CB 1.428 64.575 63.200 -0.087 0.000 0.859 167 S HN 0.756 nan 8.310 nan 0.000 0.514 168 A N 2.611 125.372 122.820 -0.097 0.000 1.940 168 A HA -0.038 4.283 4.320 0.000 0.000 0.219 168 A C 2.353 179.626 177.584 -0.520 0.000 1.176 168 A CA 1.752 53.711 52.037 -0.129 0.000 0.631 168 A CB -1.225 17.766 19.000 -0.016 0.000 0.814 168 A HN 1.494 nan 8.150 nan 0.000 0.446 169 S N -2.089 113.210 115.700 -0.668 0.000 2.556 169 S HA 0.376 4.846 4.470 0.000 0.000 0.216 169 S C 1.033 175.329 174.600 -0.507 0.000 0.970 169 S CA 0.516 58.026 58.200 -1.150 0.000 0.912 169 S CB 0.221 62.986 63.200 -0.725 0.000 0.790 169 S HN 0.780 nan 8.310 nan 0.000 0.504 170 G N 0.143 108.776 108.800 -0.278 0.000 4.543 170 G HA2 0.496 4.457 3.960 0.000 0.000 0.286 170 G HA3 0.496 4.457 3.960 0.000 0.000 0.286 170 G C 0.768 175.628 174.900 -0.067 0.000 1.112 170 G CA -0.002 45.017 45.100 -0.135 0.000 0.870 170 G HN 0.429 nan 8.290 nan 0.000 0.540 171 G N 0.338 109.113 108.800 -0.041 0.000 2.509 171 G HA2 0.284 4.245 3.960 0.000 0.000 0.218 171 G HA3 0.284 4.245 3.960 0.000 0.000 0.218 171 G C 1.521 176.456 174.900 0.059 0.000 1.124 171 G CA 1.174 46.304 45.100 0.050 0.000 0.776 171 G HN 1.304 nan 8.290 nan 0.000 0.547 172 A N 0.759 123.595 122.820 0.026 0.000 5.328 172 A HA -0.366 3.954 4.320 0.000 0.000 0.346 172 A C 1.269 178.879 177.584 0.043 0.000 1.675 172 A CA 2.052 54.102 52.037 0.022 0.000 0.717 172 A CB -1.329 17.667 19.000 -0.007 0.000 1.467 172 A HN 0.422 nan 8.150 nan 0.000 0.409 173 D N 0.154 120.572 120.400 0.030 0.000 2.615 173 D HA 0.451 5.091 4.640 0.000 0.000 0.236 173 D C 1.079 177.443 176.300 0.107 0.000 1.233 173 D CA 1.979 56.019 54.000 0.066 0.000 0.829 173 D CB -0.684 40.154 40.800 0.064 0.000 1.024 173 D HN 1.558 nan 8.370 nan 0.000 0.490 174 G N 0.658 109.540 108.800 0.137 0.000 2.614 174 G HA2 -0.309 3.652 3.960 0.000 0.000 0.303 174 G HA3 -0.309 3.652 3.960 0.000 0.000 0.303 174 G C 0.115 175.124 174.900 0.182 0.000 1.270 174 G CA 0.328 45.577 45.100 0.248 0.000 0.988 174 G HN 0.356 nan 8.290 nan 0.000 0.551 175 I N 0.952 121.687 120.570 0.276 0.000 2.378 175 I HA 0.379 4.549 4.170 0.000 0.000 0.291 175 I C 0.075 176.357 176.117 0.275 0.000 0.992 175 I CA -0.527 60.893 61.300 0.200 0.000 1.154 175 I CB 1.677 39.804 38.000 0.212 0.000 1.315 175 I HN 0.451 nan 8.210 nan 0.000 0.448 176 H N 4.288 123.373 119.070 0.025 0.000 2.458 176 H HA 0.261 4.817 4.556 0.000 0.000 0.330 176 H C -0.802 174.527 175.328 0.002 0.000 1.111 176 H CA -0.685 55.368 56.048 0.007 0.000 1.245 176 H CB 2.295 32.050 29.762 -0.010 0.000 1.456 176 H HN 0.561 nan 8.280 nan 0.000 0.488 177 c N 4.939 123.588 118.600 0.081 0.000 2.225 177 c HA 0.154 4.724 4.570 0.000 0.000 0.323 177 c C 0.666 174.764 174.090 0.012 0.000 1.164 177 c CA -0.651 55.700 56.329 0.038 0.000 1.565 177 c CB -1.108 41.402 42.510 -0.001 0.000 2.124 177 c HN 0.796 nan 8.230 nan 0.000 0.461 178 D N 2.106 122.529 120.400 0.039 0.000 2.349 178 D HA 0.182 4.823 4.640 0.000 0.000 0.214 178 D C 0.369 176.678 176.300 0.014 0.000 1.063 178 D CA 0.859 54.874 54.000 0.025 0.000 0.847 178 D CB 0.621 41.456 40.800 0.058 0.000 0.933 178 D HN 0.588 nan 8.370 nan 0.000 0.513 179 S N -1.477 114.233 115.700 0.016 0.000 2.580 179 S HA 0.478 4.948 4.470 0.000 0.000 0.281 179 S C 0.222 174.833 174.600 0.018 0.000 1.129 179 S CA -0.019 58.191 58.200 0.016 0.000 0.862 179 S CB 0.925 64.136 63.200 0.019 0.000 1.090 179 S HN 0.322 nan 8.310 nan 0.000 0.451 180 G N 3.985 112.795 108.800 0.017 0.000 2.574 180 G HA2 -0.223 3.737 3.960 0.000 0.000 0.282 180 G HA3 -0.223 3.737 3.960 0.000 0.000 0.282 180 G C -0.820 174.089 174.900 0.015 0.000 1.257 180 G CA 0.202 45.313 45.100 0.018 0.000 0.956 180 G HN 0.972 nan 8.290 nan 0.000 0.560 181 N N 0.458 119.168 118.700 0.016 0.000 2.444 181 N HA 0.497 5.237 4.740 0.000 0.000 0.262 181 N C -0.491 175.028 175.510 0.015 0.000 0.974 181 N CA 0.020 53.077 53.050 0.012 0.000 0.933 181 N CB 1.129 39.622 38.487 0.009 0.000 1.137 181 N HN 0.736 nan 8.380 nan 0.000 0.498 182 c N 0.913 119.520 118.600 0.012 0.000 2.493 182 c HA 0.676 5.246 4.570 0.000 0.000 0.326 182 c C 0.494 174.591 174.090 0.012 0.000 1.200 182 c CA -0.604 55.738 56.329 0.022 0.000 1.739 182 c CB 1.471 43.999 42.510 0.031 0.000 2.300 182 c HN 0.541 nan 8.230 nan 0.000 0.500 183 T N 2.524 117.090 114.554 0.019 0.000 2.848 183 T HA 0.568 4.918 4.350 0.000 0.000 0.285 183 T C -0.625 174.086 174.700 0.019 0.000 0.995 183 T CA -0.118 61.986 62.100 0.006 0.000 0.970 183 T CB 0.715 69.583 68.868 -0.000 0.000 0.976 183 T HN 0.484 nan 8.240 nan 0.000 0.441 184 I N 3.029 123.606 120.570 0.010 0.000 2.405 184 I HA 0.344 4.514 4.170 0.000 0.000 0.280 184 I C 0.137 176.255 176.117 0.001 0.000 1.027 184 I CA -0.490 60.828 61.300 0.030 0.000 1.161 184 I CB 1.137 39.190 38.000 0.088 0.000 1.300 184 I HN 0.543 nan 8.210 nan 0.000 0.463 185 E N 6.286 126.481 120.200 -0.008 0.000 2.145 185 E HA 0.215 4.565 4.350 0.000 0.000 0.270 185 E C -0.158 176.429 176.600 -0.022 0.000 0.906 185 E CA -0.615 55.775 56.400 -0.018 0.000 0.761 185 E CB 0.827 30.518 29.700 -0.014 0.000 1.116 185 E HN 0.521 nan 8.360 nan 0.000 0.408 186 N N 2.770 121.459 118.700 -0.018 0.000 2.671 186 N HA -0.161 4.579 4.740 0.000 0.000 0.261 186 N C -1.936 173.548 175.510 -0.043 0.000 1.053 186 N CA 0.609 53.651 53.050 -0.013 0.000 0.732 186 N CB -0.782 37.700 38.487 -0.008 0.000 0.887 186 N HN 0.199 nan 8.380 nan 0.000 0.546 187 V N 2.412 122.281 119.914 -0.075 0.000 2.581 187 V HA 0.569 4.690 4.120 0.000 0.000 0.303 187 V C 0.815 176.747 176.094 -0.270 0.000 1.041 187 V CA -0.676 61.425 62.300 -0.331 0.000 0.907 187 V CB 1.818 33.221 31.823 -0.700 0.000 0.994 187 V HN 0.238 nan 8.190 nan 0.000 0.442 188 I N 3.500 123.885 120.570 -0.308 0.000 2.389 188 I HA 0.362 4.532 4.170 0.000 0.000 0.288 188 I C -0.837 175.219 176.117 -0.102 0.000 0.999 188 I CA -0.337 60.936 61.300 -0.045 0.000 1.129 188 I CB 1.560 39.557 38.000 -0.005 0.000 1.288 188 I HN 0.497 nan 8.210 nan 0.000 0.444 189 W N 5.887 127.235 121.300 0.080 0.000 2.294 189 W HA 0.291 4.952 4.660 0.000 0.000 0.314 189 W C 0.819 177.384 176.519 0.076 0.000 1.044 189 W CA -0.581 56.809 57.345 0.076 0.000 1.284 189 W CB 1.614 31.138 29.460 0.107 0.000 1.231 189 W HN 0.601 nan 8.180 nan 0.000 0.419 190 E N 1.116 121.442 120.200 0.211 0.000 2.204 190 E HA -0.132 4.218 4.350 0.000 0.000 0.194 190 E C 0.076 176.818 176.600 0.236 0.000 0.989 190 E CA 1.411 57.904 56.400 0.154 0.000 0.824 190 E CB 0.405 30.139 29.700 0.057 0.000 0.756 190 E HN 0.293 nan 8.360 nan 0.000 0.477 191 D N -0.427 120.110 120.400 0.228 0.000 2.296 191 D HA 0.100 4.740 4.640 0.000 0.000 0.224 191 D C -0.635 175.758 176.300 0.156 0.000 1.324 191 D CA -0.234 53.888 54.000 0.203 0.000 0.940 191 D CB 0.042 40.980 40.800 0.230 0.000 1.492 191 D HN -0.126 nan 8.370 nan 0.000 0.531 192 I N 2.318 122.961 120.570 0.120 0.000 2.906 192 I HA -0.128 4.042 4.170 0.000 0.000 0.302 192 I C 1.897 178.056 176.117 0.071 0.000 1.220 192 I CA 0.078 61.430 61.300 0.087 0.000 1.441 192 I CB 0.604 38.584 38.000 -0.033 0.000 1.336 192 I HN 0.480 nan 8.210 nan 0.000 0.565 193 c N 6.019 124.673 118.600 0.089 0.000 5.774 193 c HA 0.049 4.620 4.570 0.000 0.000 0.176 193 c C 2.450 176.567 174.090 0.045 0.000 2.041 193 c CA 0.208 56.583 56.329 0.078 0.000 1.541 193 c CB -0.315 42.241 42.510 0.076 0.000 1.977 193 c HN 0.850 nan 8.230 nan 0.000 0.371 194 E N 1.455 121.681 120.200 0.044 0.000 2.047 194 E HA 0.048 4.398 4.350 0.000 0.000 0.191 194 E C 0.035 176.638 176.600 0.005 0.000 0.987 194 E CA 1.689 58.103 56.400 0.024 0.000 0.799 194 E CB -0.423 29.297 29.700 0.033 0.000 0.752 194 E HN 0.915 nan 8.360 nan 0.000 0.449 195 D N -3.586 116.822 120.400 0.013 0.000 2.725 195 D HA 0.407 5.047 4.640 0.000 0.000 0.292 195 D C 0.021 176.296 176.300 -0.042 0.000 1.288 195 D CA -0.032 53.952 54.000 -0.028 0.000 0.784 195 D CB 0.460 41.243 40.800 -0.028 0.000 1.308 195 D HN -0.074 nan 8.370 nan 0.000 0.429 196 A N -0.219 122.487 122.820 -0.190 0.000 1.887 196 A HA 0.659 4.979 4.320 0.000 0.000 0.212 196 A C 0.961 178.555 177.584 0.016 0.000 1.198 196 A CA 1.448 53.225 52.037 -0.434 0.000 0.628 196 A CB -0.422 17.839 19.000 -1.232 0.000 0.847 196 A HN 1.057 nan 8.150 nan 0.000 0.449 197 A N -1.817 120.993 122.820 -0.017 0.000 2.572 197 A HA 0.641 4.962 4.320 0.000 0.000 0.295 197 A C -0.777 176.824 177.584 0.029 0.000 1.072 197 A CA -0.282 51.815 52.037 0.099 0.000 0.691 197 A CB 1.033 20.092 19.000 0.098 0.000 1.291 197 A HN 0.128 nan 8.150 nan 0.000 0.404 198 T N 1.938 116.504 114.554 0.020 0.000 2.841 198 T HA 0.373 4.724 4.350 0.000 0.000 0.285 198 T C -0.621 173.994 174.700 -0.142 0.000 0.991 198 T CA -0.481 61.553 62.100 -0.109 0.000 0.966 198 T CB 1.025 69.714 68.868 -0.299 0.000 0.962 198 T HN 0.569 nan 8.240 nan 0.000 0.438 199 N N 2.623 121.228 118.700 -0.158 0.000 2.469 199 N HA 0.222 4.962 4.740 0.000 0.000 0.239 199 N C -0.080 175.329 175.510 -0.169 0.000 1.053 199 N CA -0.339 52.583 53.050 -0.214 0.000 0.937 199 N CB 0.042 38.248 38.487 -0.468 0.000 1.163 199 N HN 0.575 nan 8.380 nan 0.000 0.509 200 N N 1.020 119.641 118.700 -0.131 0.000 2.235 200 N HA 0.237 4.977 4.740 0.000 0.000 0.231 200 N C 0.388 175.872 175.510 -0.044 0.000 1.177 200 N CA -0.519 52.478 53.050 -0.088 0.000 0.874 200 N CB 1.029 39.446 38.487 -0.117 0.000 1.097 200 N HN 0.481 nan 8.380 nan 0.000 0.518 201 G N 0.196 108.968 108.800 -0.045 0.000 3.135 201 G HA2 0.149 4.109 3.960 0.000 0.000 0.159 201 G HA3 0.149 4.109 3.960 0.000 0.000 0.159 201 G C 0.459 175.362 174.900 0.004 0.000 1.244 201 G CA -0.063 45.029 45.100 -0.015 0.000 0.965 201 G HN -0.108 nan 8.290 nan 0.000 0.599 202 K N -1.353 119.056 120.400 0.015 0.000 2.108 202 K HA 0.284 4.605 4.320 0.000 0.000 0.204 202 K C 0.312 176.937 176.600 0.041 0.000 1.036 202 K CA 1.010 57.321 56.287 0.039 0.000 0.965 202 K CB 0.073 32.594 32.500 0.035 0.000 0.804 202 K HN 0.378 nan 8.250 nan 0.000 0.454 203 T N 0.818 115.381 114.554 0.015 0.000 2.937 203 T HA 0.380 4.730 4.350 0.000 0.000 0.297 203 T C -1.252 173.437 174.700 -0.019 0.000 0.991 203 T CA -0.496 61.608 62.100 0.007 0.000 0.990 203 T CB 1.269 70.144 68.868 0.011 0.000 0.991 203 T HN 0.182 nan 8.240 nan 0.000 0.440 204 M N 3.396 122.969 119.600 -0.045 0.000 2.114 204 M HA 0.481 4.961 4.480 0.000 0.000 0.332 204 M C -1.107 175.163 176.300 -0.049 0.000 1.014 204 M CA -0.225 55.046 55.300 -0.049 0.000 0.956 204 M CB 0.834 33.388 32.600 -0.077 0.000 1.551 204 M HN 0.464 nan 8.290 nan 0.000 0.427 205 T N 5.923 120.451 114.554 -0.043 0.000 2.779 205 T HA 0.527 4.877 4.350 0.000 0.000 0.280 205 T C -0.357 174.295 174.700 -0.081 0.000 0.987 205 T CA -0.550 61.515 62.100 -0.059 0.000 0.966 205 T CB 0.893 69.736 68.868 -0.041 0.000 0.933 205 T HN 0.462 nan 8.240 nan 0.000 0.442 206 I N 4.018 124.503 120.570 -0.142 0.000 2.312 206 I HA 0.332 4.502 4.170 0.000 0.000 0.290 206 I C -0.154 175.859 176.117 -0.173 0.000 1.008 206 I CA -0.896 60.266 61.300 -0.231 0.000 1.226 206 I CB 1.082 38.759 38.000 -0.539 0.000 1.371 206 I HN 0.324 nan 8.210 nan 0.000 0.468 207 V N 6.278 126.127 119.914 -0.108 0.000 2.304 207 V HA 0.700 4.820 4.120 0.000 0.000 0.278 207 V C 0.784 176.848 176.094 -0.051 0.000 1.018 207 V CA -0.110 62.150 62.300 -0.067 0.000 0.814 207 V CB 0.494 32.287 31.823 -0.049 0.000 1.021 207 V HN 1.118 nan 8.190 nan 0.000 0.440 208 G N 3.918 112.708 108.800 -0.016 0.000 2.569 208 G HA2 0.348 4.308 3.960 0.000 0.000 0.259 208 G HA3 0.348 4.308 3.960 0.000 0.000 0.259 208 G C 0.427 175.452 174.900 0.208 0.000 1.263 208 G CA -0.192 44.920 45.100 0.021 0.000 0.928 208 G HN 2.452 nan 8.290 nan 0.000 0.572 209 G N -2.417 106.499 108.800 0.194 0.000 2.662 209 G HA2 0.415 4.375 3.960 0.000 0.000 0.686 209 G HA3 0.415 4.375 3.960 0.000 0.000 0.686 209 G C -0.820 174.317 174.900 0.394 0.000 1.271 209 G CA -0.022 45.296 45.100 0.363 0.000 0.816 209 G HN 1.759 nan 8.290 nan 0.000 0.608 210 I N 0.737 121.510 120.570 0.339 0.000 2.478 210 I HA 0.668 4.839 4.170 0.000 0.000 0.287 210 I C 0.383 176.657 176.117 0.263 0.000 1.042 210 I CA -0.613 60.752 61.300 0.108 0.000 1.067 210 I CB 1.337 39.333 38.000 -0.007 0.000 1.233 210 I HN 1.397 nan 8.210 nan 0.000 0.431 211 A N 5.357 128.205 122.820 0.046 0.000 2.311 211 A HA 0.602 4.923 4.320 0.000 0.000 0.306 211 A C -1.016 176.670 177.584 0.169 0.000 1.189 211 A CA -0.435 51.712 52.037 0.182 0.000 0.791 211 A CB 0.538 19.508 19.000 -0.049 0.000 1.172 211 A HN 0.772 nan 8.150 nan 0.000 0.481 212 H N 2.252 121.398 119.070 0.127 0.000 2.479 212 H HA 0.706 5.262 4.556 0.000 0.000 0.335 212 H C -0.465 174.841 175.328 -0.036 0.000 1.142 212 H CA -0.115 55.972 56.048 0.066 0.000 1.234 212 H CB 0.942 30.718 29.762 0.024 0.000 1.503 212 H HN 0.661 nan 8.280 nan 0.000 0.510 213 N N 1.788 119.965 118.700 -0.870 0.000 2.494 213 N HA 0.680 5.421 4.740 0.000 0.000 0.270 213 N C -1.963 173.068 175.510 -0.797 0.000 1.285 213 N CA -0.125 52.470 53.050 -0.758 0.000 0.812 213 N CB 2.283 40.232 38.487 -0.896 0.000 1.557 213 N HN 0.790 nan 8.380 nan 0.000 0.487 214 A N 0.925 123.496 122.820 -0.415 0.000 2.549 214 A HA 0.492 4.813 4.320 0.000 0.000 0.297 214 A C -0.930 176.565 177.584 -0.150 0.000 1.061 214 A CA -0.751 51.133 52.037 -0.255 0.000 0.690 214 A CB 1.231 20.171 19.000 -0.101 0.000 1.287 214 A HN 0.617 nan 8.150 nan 0.000 0.402 215 K N 1.036 121.370 120.400 -0.109 0.000 2.401 215 K HA 0.261 4.582 4.320 0.000 0.000 0.278 215 K C 0.043 176.606 176.600 -0.063 0.000 1.018 215 K CA 1.083 57.324 56.287 -0.077 0.000 0.981 215 K CB 0.208 32.676 32.500 -0.054 0.000 0.933 215 K HN 0.759 nan 8.250 nan 0.000 0.477 216 D N 1.164 121.525 120.400 -0.064 0.000 3.090 216 D HA -0.130 4.510 4.640 0.000 0.000 0.215 216 D C 0.101 176.344 176.300 -0.094 0.000 1.140 216 D CA 1.562 55.520 54.000 -0.070 0.000 0.937 216 D CB -1.097 39.668 40.800 -0.058 0.000 1.108 216 D HN 0.736 nan 8.370 nan 0.000 0.420 217 G N -1.272 107.481 108.800 -0.080 0.000 2.510 217 G HA2 0.441 4.401 3.960 0.000 0.000 0.280 217 G HA3 0.441 4.401 3.960 0.000 0.000 0.280 217 G C -0.422 174.425 174.900 -0.088 0.000 1.386 217 G CA -0.676 44.381 45.100 -0.071 0.000 1.047 217 G HN 0.160 nan 8.290 nan 0.000 0.527 218 Y N -0.211 120.085 120.300 -0.006 0.000 2.511 218 Y HA 0.333 4.883 4.550 0.001 0.000 0.332 218 Y C 1.556 177.449 175.900 -0.011 0.000 1.177 218 Y CA 1.588 59.687 58.100 -0.001 0.000 1.422 218 Y CB 1.106 39.576 38.460 0.016 0.000 1.271 218 Y HN 0.904 nan 8.280 nan 0.000 0.550 219 G N 1.036 109.911 108.800 0.126 0.000 2.175 219 G HA2 0.063 4.023 3.960 0.000 0.000 0.244 219 G HA3 0.063 4.023 3.960 0.000 0.000 0.244 219 G C 0.564 175.472 174.900 0.013 0.000 0.982 219 G CA 0.005 45.144 45.100 0.065 0.000 0.641 219 G HN 1.768 nan 8.290 nan 0.000 0.527 220 G N -0.340 108.453 108.800 -0.011 0.000 2.568 220 G HA2 0.078 4.038 3.960 0.000 0.000 0.222 220 G HA3 0.078 4.038 3.960 0.000 0.000 0.222 220 G C 0.004 174.879 174.900 -0.042 0.000 1.321 220 G CA 0.591 45.672 45.100 -0.031 0.000 0.893 220 G HN 1.428 nan 8.290 nan 0.000 0.569 221 K N 1.351 121.725 120.400 -0.043 0.000 2.472 221 K HA 0.366 4.686 4.320 0.000 0.000 0.280 221 K C -1.973 174.592 176.600 -0.058 0.000 1.028 221 K CA -0.471 55.786 56.287 -0.050 0.000 1.045 221 K CB 0.115 32.590 32.500 -0.040 0.000 0.902 221 K HN 0.274 nan 8.250 nan 0.000 0.478 222 P HA -0.061 nan 4.420 nan 0.000 0.262 222 P C -0.939 176.325 177.300 -0.060 0.000 1.182 222 P CA 0.217 63.256 63.100 -0.102 0.000 0.761 222 P CB 0.731 32.332 31.700 -0.164 0.000 0.795 223 D N 1.870 122.240 120.400 -0.050 0.000 2.723 223 D HA 0.171 4.811 4.640 0.000 0.000 0.205 223 D C -0.384 175.904 176.300 -0.021 0.000 1.295 223 D CA -0.175 53.803 54.000 -0.037 0.000 1.112 223 D CB 0.613 41.385 40.800 -0.047 0.000 1.193 223 D HN 0.134 nan 8.370 nan 0.000 0.610 224 K N 0.812 121.190 120.400 -0.038 0.000 2.202 224 K HA 0.198 4.518 4.320 0.000 0.000 0.264 224 K C 0.660 177.250 176.600 -0.017 0.000 1.010 224 K CA -0.241 56.029 56.287 -0.028 0.000 0.940 224 K CB 1.234 33.688 32.500 -0.076 0.000 0.983 224 K HN 0.182 nan 8.250 nan 0.000 0.475 225 V N 1.353 121.271 119.914 0.007 0.000 2.436 225 V HA 0.046 4.166 4.120 0.000 0.000 0.240 225 V C 0.924 176.985 176.094 -0.055 0.000 1.040 225 V CA 0.747 63.030 62.300 -0.029 0.000 1.052 225 V CB -0.205 31.622 31.823 0.006 0.000 0.707 225 V HN 0.596 nan 8.190 nan 0.000 0.469 226 L N 1.473 122.708 121.223 0.021 0.000 2.305 226 L HA 0.572 4.912 4.340 0.000 0.000 0.284 226 L C -0.542 176.317 176.870 -0.017 0.000 1.013 226 L CA -0.312 54.555 54.840 0.045 0.000 0.819 226 L CB 1.471 43.646 42.059 0.193 0.000 1.227 226 L HN 0.193 nan 8.230 nan 0.000 0.417 227 Q N 2.628 122.391 119.800 -0.061 0.000 2.256 227 Q HA 0.324 4.664 4.340 0.000 0.000 0.257 227 Q C -1.341 174.609 176.000 -0.083 0.000 0.936 227 Q CA -0.210 55.514 55.803 -0.131 0.000 0.903 227 Q CB 1.204 29.874 28.738 -0.114 0.000 1.263 227 Q HN 0.547 nan 8.270 nan 0.000 0.440 228 H N 3.219 122.119 119.070 -0.284 0.000 2.906 228 H HA 0.421 4.978 4.556 0.000 0.000 0.324 228 H C -0.500 174.718 175.328 -0.184 0.000 0.973 228 H CA -0.262 55.683 56.048 -0.172 0.000 1.321 228 H CB 0.989 30.681 29.762 -0.116 0.000 1.535 228 H HN 0.912 nan 8.280 nan 0.000 0.518 229 N N 1.674 120.440 118.700 0.110 0.000 2.463 229 N HA -0.028 4.713 4.740 0.000 0.000 0.183 229 N C 0.202 175.739 175.510 0.044 0.000 1.064 229 N CA 0.126 53.181 53.050 0.009 0.000 0.879 229 N CB 0.590 39.040 38.487 -0.061 0.000 1.148 229 N HN 0.453 nan 8.380 nan 0.000 0.451 230 S N 0.787 116.556 115.700 0.115 0.000 2.596 230 S HA 0.257 4.727 4.470 0.000 0.000 0.260 230 S C -0.096 174.563 174.600 0.099 0.000 1.336 230 S CA -0.310 57.937 58.200 0.079 0.000 0.993 230 S CB 1.077 64.317 63.200 0.066 0.000 0.923 230 S HN 0.037 nan 8.310 nan 0.000 0.567 231 K N 0.257 120.680 120.400 0.038 0.000 2.295 231 K HA 0.454 4.774 4.320 0.000 0.000 0.239 231 K C -0.445 176.190 176.600 0.059 0.000 0.991 231 K CA -1.054 55.231 56.287 -0.003 0.000 0.845 231 K CB 0.628 33.087 32.500 -0.069 0.000 1.197 231 K HN 0.664 nan 8.250 nan 0.000 0.441 232 N N 0.563 119.299 118.700 0.059 0.000 2.740 232 N HA -0.163 4.577 4.740 0.000 0.000 0.248 232 N C -1.148 174.501 175.510 0.232 0.000 1.062 232 N CA 1.308 54.457 53.050 0.165 0.000 0.704 232 N CB -1.369 37.184 38.487 0.110 0.000 0.968 232 N HN 0.739 nan 8.380 nan 0.000 0.547 233 S N -2.277 113.604 115.700 0.302 0.000 2.627 233 S HA 0.797 5.267 4.470 0.000 0.000 0.283 233 S C -0.305 174.607 174.600 0.520 0.000 1.127 233 S CA -0.634 57.774 58.200 0.346 0.000 0.863 233 S CB 3.039 66.417 63.200 0.295 0.000 1.121 233 S HN 0.054 nan 8.310 nan 0.000 0.479 234 T N 1.506 116.276 114.554 0.359 0.000 2.893 234 T HA 0.657 5.007 4.350 0.000 0.000 0.293 234 T C -0.995 173.798 174.700 0.155 0.000 1.027 234 T CA -0.554 61.757 62.100 0.352 0.000 0.988 234 T CB 1.799 70.778 68.868 0.186 0.000 1.043 234 T HN 0.678 nan 8.240 nan 0.000 0.461 235 T N 2.444 117.093 114.554 0.159 0.000 2.779 235 T HA 0.583 4.934 4.350 0.000 0.000 0.280 235 T C -0.313 174.345 174.700 -0.070 0.000 0.987 235 T CA -0.491 61.617 62.100 0.014 0.000 0.966 235 T CB 0.934 69.880 68.868 0.130 0.000 0.933 235 T HN 0.362 nan 8.240 nan 0.000 0.442 236 V N 4.051 123.922 119.914 -0.071 0.000 2.513 236 V HA 0.585 4.706 4.120 0.000 0.000 0.299 236 V C -0.359 175.675 176.094 -0.099 0.000 1.035 236 V CA -0.745 61.504 62.300 -0.084 0.000 0.889 236 V CB 1.940 33.728 31.823 -0.059 0.000 0.988 236 V HN 0.674 nan 8.190 nan 0.000 0.440 237 V N 5.879 125.738 119.914 -0.091 0.000 2.443 237 V HA 0.618 4.738 4.120 0.000 0.000 0.293 237 V C -0.106 175.969 176.094 -0.031 0.000 1.021 237 V CA -0.606 61.650 62.300 -0.075 0.000 0.848 237 V CB 1.387 33.196 31.823 -0.024 0.000 0.998 237 V HN 1.058 nan 8.190 nan 0.000 0.424 238 K N 2.292 122.676 120.400 -0.028 0.000 2.305 238 K HA 0.806 5.126 4.320 0.000 0.000 0.268 238 K C 0.626 177.228 176.600 0.004 0.000 1.034 238 K CA -0.363 55.920 56.287 -0.007 0.000 0.879 238 K CB 1.593 34.081 32.500 -0.021 0.000 1.506 238 K HN 1.055 nan 8.250 nan 0.000 0.425 239 G N 0.660 109.457 108.800 -0.005 0.000 2.153 239 G HA2 -0.346 3.614 3.960 0.000 0.000 0.252 239 G HA3 -0.346 3.614 3.960 0.000 0.000 0.252 239 G C 0.157 175.044 174.900 -0.022 0.000 0.994 239 G CA 0.787 45.868 45.100 -0.032 0.000 0.698 239 G HN 0.989 nan 8.290 nan 0.000 0.521 240 N N -2.293 116.423 118.700 0.027 0.000 2.756 240 N HA -0.197 4.543 4.740 0.000 0.000 0.248 240 N C 0.152 175.712 175.510 0.083 0.000 1.062 240 N CA 1.117 54.191 53.050 0.041 0.000 0.696 240 N CB -1.664 36.834 38.487 0.019 0.000 0.946 240 N HN 1.277 nan 8.380 nan 0.000 0.548 241 F N 0.911 120.830 119.950 -0.053 0.000 2.612 241 F HA 0.194 4.721 4.527 0.001 0.000 0.389 241 F C 0.527 176.295 175.800 -0.053 0.000 1.055 241 F CA 0.358 58.334 58.000 -0.041 0.000 1.232 241 F CB 0.252 39.230 39.000 -0.036 0.000 1.044 241 F HN 0.144 nan 8.300 nan 0.000 0.560 242 T N 8.038 122.376 114.554 -0.359 0.000 2.807 242 T HA 0.526 4.876 4.350 0.000 0.000 0.279 242 T C -0.341 173.982 174.700 -0.629 0.000 0.993 242 T CA -0.626 61.230 62.100 -0.408 0.000 0.970 242 T CB 1.061 69.815 68.868 -0.189 0.000 0.950 242 T HN 0.444 nan 8.240 nan 0.000 0.441 243 L N 3.855 124.732 121.223 -0.576 0.000 2.295 243 L HA 0.639 4.979 4.340 0.000 0.000 0.285 243 L C 0.743 177.446 176.870 -0.279 0.000 1.035 243 L CA -0.805 53.683 54.840 -0.586 0.000 0.806 243 L CB 1.486 43.013 42.059 -0.886 0.000 1.214 243 L HN 0.739 nan 8.230 nan 0.000 0.426 244 T N -0.811 113.710 114.554 -0.056 0.000 2.924 244 T HA 0.857 5.207 4.350 0.000 0.000 0.291 244 T C 0.282 175.092 174.700 0.183 0.000 1.045 244 T CA 0.039 62.171 62.100 0.054 0.000 1.015 244 T CB 2.256 71.087 68.868 -0.062 0.000 1.103 244 T HN 1.003 nan 8.240 nan 0.000 0.496 245 G N 1.880 110.764 108.800 0.140 0.000 2.496 245 G HA2 -0.045 3.916 3.960 0.000 0.000 0.243 245 G HA3 -0.045 3.916 3.960 0.000 0.000 0.243 245 G C -1.135 173.737 174.900 -0.046 0.000 1.176 245 G CA -0.077 44.998 45.100 -0.043 0.000 0.940 245 G HN 1.005 nan 8.290 nan 0.000 0.573 246 E N 0.903 120.974 120.200 -0.214 0.000 2.199 246 E HA 0.719 5.070 4.350 0.000 0.000 0.265 246 E C -0.241 176.178 176.600 -0.302 0.000 0.882 246 E CA -0.591 55.728 56.400 -0.135 0.000 0.759 246 E CB 1.427 31.058 29.700 -0.115 0.000 1.148 246 E HN 0.565 nan 8.360 nan 0.000 0.412 247 H N 0.823 119.836 119.070 -0.094 0.000 2.797 247 H HA 0.399 4.955 4.556 0.000 0.000 0.372 247 H C 0.743 176.038 175.328 -0.055 0.000 1.168 247 H CA -0.751 55.244 56.048 -0.088 0.000 1.163 247 H CB 2.287 31.990 29.762 -0.098 0.000 1.778 247 H HN 0.665 nan 8.280 nan 0.000 0.551 248 G N 0.808 109.650 108.800 0.070 0.000 2.557 248 G HA2 0.037 3.997 3.960 0.000 0.000 0.213 248 G HA3 0.037 3.997 3.960 0.000 0.000 0.213 248 G C -0.085 174.847 174.900 0.053 0.000 1.221 248 G CA 0.266 45.387 45.100 0.034 0.000 0.832 248 G HN 0.573 nan 8.290 nan 0.000 0.556 249 K N -1.444 118.989 120.400 0.055 0.000 2.556 249 K HA 0.531 4.852 4.320 0.000 0.000 0.274 249 K C 0.149 176.784 176.600 0.059 0.000 0.966 249 K CA -0.874 55.446 56.287 0.055 0.000 0.865 249 K CB 1.756 34.287 32.500 0.050 0.000 1.444 249 K HN -0.003 nan 8.250 nan 0.000 0.433 250 L N 0.133 121.401 121.223 0.075 0.000 2.068 250 L HA 0.304 4.644 4.340 0.000 0.000 0.204 250 L C -0.191 176.812 176.870 0.222 0.000 1.076 250 L CA 1.439 56.341 54.840 0.102 0.000 0.753 250 L CB -0.044 42.071 42.059 0.093 0.000 0.910 250 L HN 0.749 nan 8.230 nan 0.000 0.439 251 W N -0.255 121.045 121.300 -0.001 0.000 3.274 251 W HA 0.545 5.205 4.660 0.000 0.000 0.327 251 W C -1.013 175.499 176.519 -0.011 0.000 1.172 251 W CA -0.872 56.476 57.345 0.005 0.000 1.217 251 W CB 0.845 30.323 29.460 0.030 0.000 1.376 251 W HN -0.154 nan 8.180 nan 0.000 0.507 252 R N 3.823 123.925 120.500 -0.664 0.000 2.538 252 R HA 0.473 4.813 4.340 0.000 0.000 0.292 252 R C -1.136 174.436 176.300 -1.214 0.000 1.008 252 R CA -0.561 55.048 56.100 -0.818 0.000 0.896 252 R CB 1.981 32.011 30.300 -0.450 0.000 1.187 252 R HN 0.340 nan 8.270 nan 0.000 0.440 253 S N 3.943 118.842 115.700 -1.335 0.000 2.505 253 S HA 0.095 4.566 4.470 0.000 0.000 0.276 253 S C 0.182 174.471 174.600 -0.519 0.000 1.274 253 S CA -0.490 57.157 58.200 -0.920 0.000 1.053 253 S CB -0.006 62.819 63.200 -0.625 0.000 0.919 253 S HN 0.766 nan 8.310 nan 0.000 0.490 254 C N 5.697 124.777 119.300 -0.367 0.000 2.298 254 C HA 0.209 4.670 4.460 0.000 0.000 0.395 254 C C 1.858 176.726 174.990 -0.202 0.000 1.526 254 C CA 0.597 59.463 59.018 -0.252 0.000 1.458 254 C CB -1.303 26.334 27.740 -0.172 0.000 2.506 254 C HN 1.079 nan 8.230 nan 0.000 0.604 255 G N 3.414 112.076 108.800 -0.229 0.000 2.430 255 G HA2 -0.022 3.938 3.960 0.000 0.000 0.216 255 G HA3 -0.022 3.938 3.960 0.000 0.000 0.216 255 G C 0.615 175.459 174.900 -0.094 0.000 1.146 255 G CA 1.047 46.028 45.100 -0.197 0.000 0.793 255 G HN 0.905 nan 8.290 nan 0.000 0.537 256 D N -1.097 119.251 120.400 -0.087 0.000 2.760 256 D HA 0.171 4.812 4.640 0.000 0.000 0.314 256 D C 0.164 176.438 176.300 -0.044 0.000 1.464 256 D CA -0.827 53.145 54.000 -0.047 0.000 0.797 256 D CB -1.159 39.606 40.800 -0.059 0.000 1.149 256 D HN 0.007 nan 8.370 nan 0.000 0.455 257 C N 0.647 119.915 119.300 -0.053 0.000 2.741 257 C HA 0.361 4.821 4.460 0.000 0.000 0.403 257 C C 1.066 176.029 174.990 -0.045 0.000 1.282 257 C CA 0.059 59.042 59.018 -0.058 0.000 2.053 257 C CB 0.126 27.820 27.740 -0.077 0.000 2.731 257 C HN 0.402 nan 8.230 nan 0.000 0.680 258 S N 2.083 117.757 115.700 -0.044 0.000 2.564 258 S HA 0.114 4.585 4.470 0.000 0.000 0.278 258 S C 0.696 175.267 174.600 -0.049 0.000 1.333 258 S CA 0.107 58.285 58.200 -0.037 0.000 1.048 258 S CB 0.123 63.304 63.200 -0.032 0.000 0.900 258 S HN 0.898 nan 8.310 nan 0.000 0.505 259 N N 1.881 120.552 118.700 -0.048 0.000 2.735 259 N HA -0.246 4.494 4.740 0.000 0.000 0.248 259 N C -0.289 175.156 175.510 -0.109 0.000 1.083 259 N CA 0.712 53.722 53.050 -0.067 0.000 0.703 259 N CB -1.678 36.774 38.487 -0.058 0.000 1.005 259 N HN 0.786 nan 8.380 nan 0.000 0.550 260 N N -0.926 117.708 118.700 -0.111 0.000 2.371 260 N HA 0.461 5.201 4.740 0.000 0.000 0.243 260 N C 0.631 175.880 175.510 -0.436 0.000 1.287 260 N CA 0.669 53.610 53.050 -0.181 0.000 0.911 260 N CB 0.311 38.771 38.487 -0.045 0.000 1.142 260 N HN 0.531 nan 8.380 nan 0.000 0.451 261 G N -0.982 107.377 108.800 -0.735 0.000 2.333 261 G HA2 0.446 4.406 3.960 0.000 0.000 0.288 261 G HA3 0.446 4.406 3.960 0.000 0.000 0.288 261 G C -1.165 173.288 174.900 -0.744 0.000 1.286 261 G CA -0.191 44.181 45.100 -1.212 0.000 0.865 261 G HN 0.870 nan 8.290 nan 0.000 0.506 262 G N -0.949 107.568 108.800 -0.472 0.000 2.815 262 G HA2 0.867 4.827 3.960 0.000 0.000 0.305 262 G HA3 0.867 4.827 3.960 0.000 0.000 0.305 262 G C -3.116 171.689 174.900 -0.158 0.000 1.277 262 G CA -0.341 44.620 45.100 -0.233 0.000 0.795 262 G HN 0.729 nan 8.290 nan 0.000 0.528 263 P HA 0.472 nan 4.420 nan 0.000 0.281 263 P C -1.099 175.866 177.300 -0.557 0.000 1.249 263 P CA -0.352 62.532 63.100 -0.360 0.000 0.810 263 P CB 1.723 33.162 31.700 -0.435 0.000 1.008 264 R N 1.494 121.622 120.500 -0.621 0.000 2.599 264 R HA 0.612 4.952 4.340 0.000 0.000 0.295 264 R C -0.664 175.318 176.300 -0.530 0.000 0.963 264 R CA -0.544 55.220 56.100 -0.560 0.000 0.883 264 R CB 1.428 31.374 30.300 -0.590 0.000 1.171 264 R HN 0.426 nan 8.270 nan 0.000 0.450 265 F N 2.113 122.140 119.950 0.128 0.000 2.546 265 F HA 0.493 5.021 4.527 0.000 0.000 0.320 265 F C -0.356 175.381 175.800 -0.106 0.000 1.076 265 F CA -1.233 56.792 58.000 0.043 0.000 0.928 265 F CB 1.676 40.693 39.000 0.028 0.000 1.189 265 F HN 0.186 nan 8.300 nan 0.000 0.465 266 L N 1.798 122.848 121.223 -0.288 0.000 2.362 266 L HA 0.712 5.052 4.340 0.000 0.000 0.275 266 L C -0.828 175.847 176.870 -0.325 0.000 0.998 266 L CA 0.044 54.473 54.840 -0.684 0.000 0.820 266 L CB 2.050 43.123 42.059 -1.643 0.000 1.270 266 L HN 0.583 nan 8.230 nan 0.000 0.415 267 T N 4.654 119.068 114.554 -0.234 0.000 2.892 267 T HA 0.538 4.889 4.350 0.000 0.000 0.311 267 T C -0.879 173.740 174.700 -0.134 0.000 1.033 267 T CA -0.330 61.684 62.100 -0.144 0.000 0.991 267 T CB 1.091 69.903 68.868 -0.094 0.000 0.981 267 T HN 0.332 nan 8.240 nan 0.000 0.457 268 V N 3.950 123.793 119.914 -0.119 0.000 2.398 268 V HA 0.451 4.572 4.120 0.000 0.000 0.286 268 V C 1.304 177.369 176.094 -0.048 0.000 1.026 268 V CA -0.486 61.767 62.300 -0.079 0.000 0.868 268 V CB 1.490 33.269 31.823 -0.073 0.000 0.982 268 V HN 1.066 nan 8.190 nan 0.000 0.443 269 T N -0.595 113.941 114.554 -0.031 0.000 2.959 269 T HA 0.240 4.591 4.350 0.000 0.000 0.254 269 T C 0.532 175.229 174.700 -0.006 0.000 1.003 269 T CA 0.325 62.413 62.100 -0.019 0.000 0.950 269 T CB 0.564 69.422 68.868 -0.018 0.000 1.090 269 T HN 0.588 nan 8.240 nan 0.000 0.503 270 S N -0.071 115.631 115.700 0.003 0.000 2.599 270 S HA 0.686 5.157 4.470 0.000 0.000 0.269 270 S C -1.451 173.170 174.600 0.035 0.000 1.135 270 S CA -0.041 58.168 58.200 0.015 0.000 1.027 270 S CB 0.687 63.898 63.200 0.018 0.000 1.129 270 S HN 1.026 nan 8.310 nan 0.000 0.458 271 A N 3.121 125.955 122.820 0.023 0.000 2.604 271 A HA 0.869 5.189 4.320 0.000 0.000 0.295 271 A C -0.804 176.764 177.584 -0.026 0.000 1.067 271 A CA -0.660 51.391 52.037 0.024 0.000 0.683 271 A CB 1.868 20.897 19.000 0.048 0.000 1.281 271 A HN 0.617 nan 8.150 nan 0.000 0.407 272 T N 0.852 115.365 114.554 -0.069 0.000 2.881 272 T HA 0.553 4.903 4.350 0.000 0.000 0.290 272 T C -1.144 173.476 174.700 -0.133 0.000 1.000 272 T CA -0.340 61.717 62.100 -0.072 0.000 0.978 272 T CB 1.516 70.364 68.868 -0.033 0.000 0.997 272 T HN 0.742 nan 8.240 nan 0.000 0.443 273 V N 4.048 123.904 119.914 -0.097 0.000 2.293 273 V HA 0.406 4.526 4.120 0.000 0.000 0.275 273 V C 0.025 176.095 176.094 -0.040 0.000 1.021 273 V CA -0.832 61.399 62.300 -0.114 0.000 0.815 273 V CB 0.890 32.661 31.823 -0.087 0.000 1.025 273 V HN 0.767 nan 8.190 nan 0.000 0.448 274 N N 4.185 122.867 118.700 -0.031 0.000 3.091 274 N HA 0.623 5.364 4.740 0.000 0.000 0.255 274 N C 0.166 175.710 175.510 0.058 0.000 1.204 274 N CA 0.731 53.806 53.050 0.042 0.000 0.990 274 N CB 0.863 39.419 38.487 0.116 0.000 1.260 274 N HN 0.873 nan 8.380 nan 0.000 0.502 275 G N -0.517 108.314 108.800 0.051 0.000 2.452 275 G HA2 0.201 4.161 3.960 0.000 0.000 0.224 275 G HA3 0.201 4.161 3.960 0.000 0.000 0.224 275 G C -1.241 173.694 174.900 0.058 0.000 1.208 275 G CA -0.156 44.984 45.100 0.066 0.000 0.946 275 G HN 0.374 nan 8.290 nan 0.000 0.481 276 T N -1.694 112.898 114.554 0.063 0.000 2.932 276 T HA 0.814 5.164 4.350 0.000 0.000 0.289 276 T C -0.609 174.134 174.700 0.072 0.000 1.039 276 T CA -0.604 61.530 62.100 0.056 0.000 1.024 276 T CB 2.173 71.064 68.868 0.039 0.000 1.090 276 T HN 1.328 nan 8.240 nan 0.000 0.496 277 I N 0.466 121.074 120.570 0.063 0.000 2.841 277 I HA 0.311 4.482 4.170 0.000 0.000 0.298 277 I C -0.431 175.721 176.117 0.059 0.000 1.304 277 I CA -0.819 60.523 61.300 0.070 0.000 1.019 277 I CB 2.339 40.367 38.000 0.046 0.000 1.282 277 I HN 0.666 nan 8.210 nan 0.000 0.432 278 D N 2.990 123.423 120.400 0.054 0.000 2.149 278 D HA 0.016 4.656 4.640 0.000 0.000 0.201 278 D C 0.258 176.593 176.300 0.058 0.000 0.972 278 D CA 1.339 55.368 54.000 0.048 0.000 0.835 278 D CB 0.243 41.066 40.800 0.039 0.000 0.966 278 D HN 0.592 nan 8.370 nan 0.000 0.476 279 S N -1.443 114.295 115.700 0.063 0.000 2.611 279 S HA 0.341 4.812 4.470 0.000 0.000 0.268 279 S C 0.315 174.955 174.600 0.067 0.000 1.156 279 S CA -0.797 57.444 58.200 0.068 0.000 0.817 279 S CB 0.929 64.179 63.200 0.084 0.000 1.122 279 S HN -0.177 nan 8.310 nan 0.000 0.466 280 I N 0.656 121.263 120.570 0.062 0.000 2.681 280 I HA 0.459 4.629 4.170 0.000 0.000 0.247 280 I C 1.281 177.478 176.117 0.134 0.000 1.091 280 I CA 1.143 62.482 61.300 0.065 0.000 1.442 280 I CB -1.130 36.883 38.000 0.022 0.000 1.219 280 I HN 0.937 nan 8.210 nan 0.000 0.451 281 A N -0.067 122.849 122.820 0.160 0.000 2.435 281 A HA 0.757 5.077 4.320 0.000 0.000 0.304 281 A C -0.235 177.541 177.584 0.320 0.000 1.064 281 A CA -0.163 52.066 52.037 0.320 0.000 0.727 281 A CB 1.565 20.742 19.000 0.295 0.000 1.284 281 A HN 0.302 nan 8.150 nan 0.000 0.415 282 G N 0.682 109.690 108.800 0.346 0.000 2.675 282 G HA2 0.623 4.583 3.960 0.000 0.000 0.297 282 G HA3 0.623 4.583 3.960 0.000 0.000 0.297 282 G C -0.525 174.503 174.900 0.214 0.000 1.399 282 G CA -0.091 45.197 45.100 0.312 0.000 0.981 282 G HN 1.728 nan 8.290 nan 0.000 0.519 283 V N 0.178 120.310 119.914 0.364 0.000 2.547 283 V HA 0.586 4.706 4.120 0.000 0.000 0.299 283 V C -0.506 175.721 176.094 0.222 0.000 1.040 283 V CA -1.592 60.872 62.300 0.274 0.000 0.913 283 V CB 1.992 33.981 31.823 0.278 0.000 0.992 283 V HN 0.484 nan 8.190 nan 0.000 0.449 284 N N 3.621 122.386 118.700 0.107 0.000 2.521 284 N HA 0.228 4.969 4.740 0.000 0.000 0.236 284 N C 1.251 176.800 175.510 0.064 0.000 1.067 284 N CA -0.223 52.868 53.050 0.068 0.000 0.939 284 N CB 1.314 39.815 38.487 0.022 0.000 1.201 284 N HN 0.890 nan 8.380 nan 0.000 0.511 285 R N 2.257 122.816 120.500 0.098 0.000 2.148 285 R HA -0.101 4.239 4.340 0.000 0.000 0.227 285 R C 0.957 177.266 176.300 0.014 0.000 1.103 285 R CA 1.124 57.262 56.100 0.063 0.000 0.983 285 R CB -0.199 30.135 30.300 0.058 0.000 0.874 285 R HN 0.336 nan 8.270 nan 0.000 0.451 286 N N 0.531 119.199 118.700 -0.053 0.000 2.459 286 N HA -0.209 4.531 4.740 0.000 0.000 0.181 286 N C 0.669 176.154 175.510 -0.041 0.000 1.046 286 N CA 1.035 54.020 53.050 -0.109 0.000 0.904 286 N CB -0.361 37.992 38.487 -0.223 0.000 0.964 286 N HN 0.534 nan 8.380 nan 0.000 0.444 287 Y N -0.333 119.967 120.300 0.000 0.000 2.485 287 Y HA 0.288 4.838 4.550 0.001 0.000 0.260 287 Y C 1.465 177.331 175.900 -0.056 0.000 1.173 287 Y CA -0.325 57.754 58.100 -0.034 0.000 1.252 287 Y CB 0.516 38.938 38.460 -0.062 0.000 1.123 287 Y HN 0.215 nan 8.280 nan 0.000 0.524 288 G N 0.685 109.546 108.800 0.101 0.000 2.143 288 G HA2 -0.259 3.702 3.960 0.000 0.000 0.249 288 G HA3 -0.259 3.702 3.960 0.000 0.000 0.249 288 G C -0.431 174.453 174.900 -0.027 0.000 0.981 288 G CA 0.001 45.130 45.100 0.048 0.000 0.665 288 G HN 0.261 nan 8.290 nan 0.000 0.528 289 D N -0.278 120.101 120.400 -0.035 0.000 2.423 289 D HA 0.445 5.085 4.640 0.000 0.000 0.238 289 D C 0.470 176.791 176.300 0.036 0.000 1.142 289 D CA 0.440 54.383 54.000 -0.096 0.000 0.884 289 D CB 1.698 42.526 40.800 0.046 0.000 1.199 289 D HN 0.266 nan 8.370 nan 0.000 0.438 290 V N 0.825 120.794 119.914 0.091 0.000 2.623 290 V HA 0.591 4.711 4.120 0.000 0.000 0.304 290 V C -0.282 175.896 176.094 0.141 0.000 1.054 290 V CA -1.029 61.395 62.300 0.206 0.000 0.882 290 V CB 1.828 33.858 31.823 0.345 0.000 1.002 290 V HN 0.665 nan 8.190 nan 0.000 0.424 291 A N 2.909 125.750 122.820 0.036 0.000 2.271 291 A HA 0.777 5.097 4.320 0.000 0.000 0.317 291 A C 0.078 177.626 177.584 -0.061 0.000 1.245 291 A CA -0.384 51.586 52.037 -0.111 0.000 0.857 291 A CB 0.709 19.642 19.000 -0.111 0.000 1.175 291 A HN 0.723 nan 8.150 nan 0.000 0.512 292 T N 3.815 118.319 114.554 -0.085 0.000 2.788 292 T HA 0.557 4.908 4.350 0.000 0.000 0.296 292 T C -0.382 174.276 174.700 -0.070 0.000 1.009 292 T CA 0.175 62.244 62.100 -0.051 0.000 0.949 292 T CB -0.108 68.733 68.868 -0.045 0.000 0.946 292 T HN 0.471 nan 8.240 nan 0.000 0.453 293 I N 3.225 123.769 120.570 -0.044 0.000 2.498 293 I HA 0.644 4.815 4.170 0.000 0.000 0.290 293 I C 0.016 176.128 176.117 -0.008 0.000 1.032 293 I CA -0.608 60.667 61.300 -0.040 0.000 1.073 293 I CB 2.043 40.013 38.000 -0.049 0.000 1.251 293 I HN 0.705 nan 8.210 nan 0.000 0.426 294 S N 2.452 118.144 115.700 -0.014 0.000 2.611 294 S HA 0.705 5.176 4.470 0.000 0.000 0.268 294 S C 0.159 174.753 174.600 -0.011 0.000 1.156 294 S CA -0.181 58.018 58.200 -0.003 0.000 0.817 294 S CB 1.575 64.776 63.200 0.002 0.000 1.122 294 S HN 1.391 nan 8.310 nan 0.000 0.466 295 G N -0.290 108.504 108.800 -0.008 0.000 2.179 295 G HA2 -0.188 3.772 3.960 0.000 0.000 0.257 295 G HA3 -0.188 3.772 3.960 0.000 0.000 0.257 295 G C -0.358 174.532 174.900 -0.017 0.000 1.010 295 G CA 0.433 45.528 45.100 -0.007 0.000 0.736 295 G HN 1.364 nan 8.290 nan 0.000 0.513 296 L N 0.399 121.601 121.223 -0.035 0.000 2.264 296 L HA 0.724 5.064 4.340 0.000 0.000 0.289 296 L C 0.125 176.949 176.870 -0.078 0.000 1.044 296 L CA -0.696 54.111 54.840 -0.055 0.000 0.807 296 L CB 0.751 42.767 42.059 -0.072 0.000 1.192 296 L HN 0.155 nan 8.230 nan 0.000 0.425 297 K N 6.650 127.016 120.400 -0.057 0.000 2.244 297 K HA 0.636 4.957 4.320 0.000 0.000 0.260 297 K C -1.239 175.339 176.600 -0.036 0.000 0.951 297 K CA -0.460 55.801 56.287 -0.044 0.000 0.826 297 K CB 1.992 34.486 32.500 -0.010 0.000 1.108 297 K HN 0.541 nan 8.250 nan 0.000 0.433 298 I N 2.391 122.954 120.570 -0.012 0.000 2.533 298 I HA 0.203 4.373 4.170 0.000 0.000 0.290 298 I C -0.246 175.933 176.117 0.105 0.000 1.056 298 I CA -1.008 60.319 61.300 0.046 0.000 1.057 298 I CB 2.039 40.090 38.000 0.085 0.000 1.240 298 I HN 0.478 nan 8.210 nan 0.000 0.423 299 K N 6.477 126.924 120.400 0.078 0.000 2.491 299 K HA -0.028 4.292 4.320 0.000 0.000 0.279 299 K C 0.267 176.926 176.600 0.099 0.000 1.026 299 K CA 0.373 56.706 56.287 0.077 0.000 1.070 299 K CB 0.204 32.739 32.500 0.059 0.000 0.887 299 K HN 0.678 nan 8.250 nan 0.000 0.481 300 N N 2.294 121.048 118.700 0.089 0.000 2.710 300 N HA -0.296 4.444 4.740 0.000 0.000 0.249 300 N C -0.864 174.700 175.510 0.091 0.000 1.059 300 N CA 0.921 54.016 53.050 0.074 0.000 0.720 300 N CB -1.568 36.945 38.487 0.043 0.000 0.983 300 N HN 0.567 nan 8.380 nan 0.000 0.544 301 Y N 1.265 121.583 120.300 0.030 0.000 2.712 301 Y HA 0.083 4.633 4.550 0.001 0.000 0.333 301 Y C 0.476 176.400 175.900 0.041 0.000 1.225 301 Y CA 0.565 58.690 58.100 0.042 0.000 1.499 301 Y CB 0.543 39.033 38.460 0.051 0.000 1.288 301 Y HN -0.071 nan 8.280 nan 0.000 0.575 302 K N 5.273 125.144 120.400 -0.882 0.000 2.464 302 K HA 0.147 4.467 4.320 0.000 0.000 0.253 302 K C -1.137 174.915 176.600 -0.914 0.000 0.933 302 K CA -1.035 54.849 56.287 -0.671 0.000 0.801 302 K CB 1.951 34.281 32.500 -0.282 0.000 1.271 302 K HN 0.814 nan 8.250 nan 0.000 0.430 303 E N 0.189 120.075 120.200 -0.522 0.000 2.480 303 E HA 0.066 4.417 4.350 0.000 0.000 0.258 303 E C 0.658 177.229 176.600 -0.049 0.000 0.984 303 E CA 1.403 57.698 56.400 -0.175 0.000 0.930 303 E CB 0.092 29.768 29.700 -0.040 0.000 0.936 303 E HN 0.769 nan 8.360 nan 0.000 0.466 304 G N 4.350 113.222 108.800 0.120 0.000 2.179 304 G HA2 -0.310 3.651 3.960 0.000 0.000 0.260 304 G HA3 -0.310 3.651 3.960 0.000 0.000 0.260 304 G C 0.036 174.961 174.900 0.040 0.000 0.977 304 G CA 0.533 45.695 45.100 0.103 0.000 0.641 304 G HN 0.533 nan 8.290 nan 0.000 0.533 305 K N 1.160 121.543 120.400 -0.029 0.000 2.701 305 K HA 0.361 4.682 4.320 0.000 0.000 0.212 305 K C -2.800 173.812 176.600 0.020 0.000 1.035 305 K CA -1.419 54.856 56.287 -0.021 0.000 1.048 305 K CB 3.019 35.481 32.500 -0.063 0.000 1.234 305 K HN 0.221 nan 8.250 nan 0.000 0.540 306 P HA 0.368 nan 4.420 nan 0.000 0.283 306 P C -2.841 174.570 177.300 0.184 0.000 1.271 306 P CA -2.159 61.023 63.100 0.137 0.000 0.841 306 P CB 0.842 32.615 31.700 0.120 0.000 1.122 307 P HA 0.023 nan 4.420 nan 0.000 0.271 307 P C 0.691 178.008 177.300 0.028 0.000 1.216 307 P CA -0.011 63.129 63.100 0.067 0.000 0.776 307 P CB 0.875 32.583 31.700 0.014 0.000 0.881 308 V N 2.276 122.134 119.914 -0.093 0.000 2.423 308 V HA 0.002 4.122 4.120 0.000 0.000 0.233 308 V C 1.245 177.248 176.094 -0.152 0.000 1.067 308 V CA 1.139 63.357 62.300 -0.136 0.000 1.073 308 V CB -0.194 31.481 31.823 -0.246 0.000 0.715 308 V HN 0.634 nan 8.190 nan 0.000 0.485 309 c N 1.766 120.189 118.600 -0.295 0.000 2.295 309 c HA 0.546 5.117 4.570 0.000 0.000 0.331 309 c C -0.159 173.841 174.090 -0.149 0.000 1.280 309 c CA -0.562 55.671 56.329 -0.161 0.000 1.746 309 c CB -0.925 41.475 42.510 -0.184 0.000 2.328 309 c HN 0.614 nan 8.230 nan 0.000 0.521 310 E N 3.457 123.645 120.200 -0.019 0.000 2.222 310 E HA 0.350 4.700 4.350 0.000 0.000 0.267 310 E C -0.923 175.644 176.600 -0.055 0.000 0.884 310 E CA -0.387 55.952 56.400 -0.102 0.000 0.764 310 E CB 1.922 31.534 29.700 -0.146 0.000 1.169 310 E HN 0.670 nan 8.360 nan 0.000 0.413 311 E N 2.081 122.187 120.200 -0.156 0.000 2.216 311 E HA 0.441 4.792 4.350 0.000 0.000 0.279 311 E C -1.019 175.472 176.600 -0.183 0.000 0.997 311 E CA -0.274 56.129 56.400 0.006 0.000 0.817 311 E CB 1.097 30.849 29.700 0.087 0.000 1.096 311 E HN 0.250 nan 8.360 nan 0.000 0.393 312 F N 0.766 120.758 119.950 0.070 0.000 2.675 312 F HA 0.394 4.921 4.527 0.000 0.000 0.324 312 F C -0.023 175.728 175.800 -0.082 0.000 1.106 312 F CA -1.048 56.868 58.000 -0.139 0.000 0.970 312 F CB 1.556 40.467 39.000 -0.149 0.000 1.385 312 F HN 0.112 nan 8.300 nan 0.000 0.489 313 K N 0.819 121.199 120.400 -0.033 0.000 2.265 313 K HA 0.614 4.934 4.320 0.000 0.000 0.267 313 K C -0.332 176.190 176.600 -0.129 0.000 0.994 313 K CA -0.379 55.880 56.287 -0.046 0.000 0.860 313 K CB 1.192 33.649 32.500 -0.071 0.000 1.099 313 K HN 0.825 nan 8.250 nan 0.000 0.448 314 G N 1.989 110.616 108.800 -0.288 0.000 2.451 314 G HA2 0.529 4.490 3.960 0.000 0.000 0.303 314 G HA3 0.529 4.490 3.960 0.000 0.000 0.303 314 G C -0.632 174.139 174.900 -0.216 0.000 1.166 314 G CA -0.540 44.419 45.100 -0.235 0.000 0.884 314 G HN 0.519 nan 8.290 nan 0.000 0.514 315 V N -1.495 118.438 119.914 0.032 0.000 3.159 315 V HA 0.756 4.876 4.120 0.000 0.000 0.308 315 V C -0.311 175.867 176.094 0.139 0.000 1.190 315 V CA -1.112 61.243 62.300 0.091 0.000 1.037 315 V CB 1.484 33.314 31.823 0.011 0.000 1.060 315 V HN 0.594 nan 8.190 nan 0.000 0.437 316 V N 1.951 121.934 119.914 0.115 0.000 2.546 316 V HA 0.310 4.430 4.120 0.000 0.000 0.284 316 V C 0.723 176.829 176.094 0.020 0.000 1.050 316 V CA -0.455 61.877 62.300 0.053 0.000 0.981 316 V CB 1.268 33.113 31.823 0.038 0.000 0.990 316 V HN 1.017 nan 8.190 nan 0.000 0.474 317 K N 3.179 123.578 120.400 -0.001 0.000 2.504 317 K HA 0.123 4.444 4.320 0.000 0.000 0.278 317 K C 1.230 177.826 176.600 -0.008 0.000 1.025 317 K CA 1.156 57.436 56.287 -0.011 0.000 1.093 317 K CB -0.226 32.262 32.500 -0.020 0.000 0.873 317 K HN 1.132 nan 8.250 nan 0.000 0.483 318 G N 3.292 112.086 108.800 -0.009 0.000 2.184 318 G HA2 -0.301 3.659 3.960 0.000 0.000 0.264 318 G HA3 -0.301 3.659 3.960 0.000 0.000 0.264 318 G C -0.000 174.898 174.900 -0.003 0.000 0.975 318 G CA 0.472 45.567 45.100 -0.007 0.000 0.642 318 G HN 0.691 nan 8.290 nan 0.000 0.536 319 Q N 0.104 119.906 119.800 0.003 0.000 2.647 319 Q HA 0.523 4.863 4.340 0.000 0.000 0.400 319 Q C 0.614 176.619 176.000 0.009 0.000 0.959 319 Q CA 0.123 55.931 55.803 0.008 0.000 1.079 319 Q CB 1.024 29.772 28.738 0.017 0.000 1.351 319 Q HN 1.542 nan 8.270 nan 0.000 0.411 320 G N 0.201 109.001 108.800 -0.000 0.000 2.423 320 G HA2 -0.108 3.853 3.960 0.000 0.000 0.684 320 G HA3 -0.108 3.853 3.960 0.000 0.000 0.684 320 G C -0.962 173.929 174.900 -0.015 0.000 1.309 320 G CA -1.022 44.075 45.100 -0.006 0.000 0.950 320 G HN 0.152 nan 8.290 nan 0.000 0.587 321 S N -0.043 115.644 115.700 -0.022 0.000 2.503 321 S HA 0.805 5.276 4.470 0.000 0.000 0.301 321 S C 0.668 175.240 174.600 -0.047 0.000 1.087 321 S CA 0.075 58.256 58.200 -0.032 0.000 1.042 321 S CB 1.614 64.796 63.200 -0.030 0.000 1.043 321 S HN 1.564 nan 8.310 nan 0.000 0.489 322 T N 0.766 115.287 114.554 -0.054 0.000 2.813 322 T HA 0.504 4.855 4.350 0.000 0.000 0.297 322 T C -0.351 174.300 174.700 -0.081 0.000 1.036 322 T CA -0.544 61.514 62.100 -0.069 0.000 1.044 322 T CB 0.385 69.210 68.868 -0.070 0.000 0.993 322 T HN 0.627 nan 8.240 nan 0.000 0.535 323 E N -0.089 120.029 120.200 -0.137 0.000 2.340 323 E HA 0.404 4.754 4.350 0.000 0.000 0.273 323 E C -1.123 175.256 176.600 -0.369 0.000 0.891 323 E CA -0.993 55.251 56.400 -0.261 0.000 0.757 323 E CB 2.485 31.952 29.700 -0.389 0.000 1.231 323 E HN 0.632 nan 8.360 nan 0.000 0.439 324 K N 2.205 122.378 120.400 -0.378 0.000 2.307 324 K HA 0.273 4.594 4.320 0.000 0.000 0.263 324 K C -0.512 175.756 176.600 -0.552 0.000 0.973 324 K CA -0.204 55.746 56.287 -0.561 0.000 0.846 324 K CB 0.585 32.885 32.500 -0.334 0.000 1.100 324 K HN 0.602 nan 8.250 nan 0.000 0.438 325 Y N 2.319 122.406 120.300 -0.355 0.000 2.503 325 Y HA 0.201 4.752 4.550 0.000 0.000 0.278 325 Y C 1.206 176.974 175.900 -0.219 0.000 1.111 325 Y CA 0.329 58.295 58.100 -0.222 0.000 1.270 325 Y CB 1.038 39.395 38.460 -0.171 0.000 1.063 325 Y HN 0.914 nan 8.280 nan 0.000 0.548 326 G N 0.876 109.560 108.800 -0.193 0.000 2.408 326 G HA2 -0.172 3.789 3.960 0.000 0.000 0.682 326 G HA3 -0.172 3.789 3.960 0.000 0.000 0.682 326 G C -1.339 173.468 174.900 -0.156 0.000 1.303 326 G CA -0.892 44.113 45.100 -0.157 0.000 0.966 326 G HN 0.115 nan 8.290 nan 0.000 0.560 327 E N 0.239 120.366 120.200 -0.122 0.000 2.360 327 E HA 0.481 4.832 4.350 0.000 0.000 0.269 327 E C -0.217 176.282 176.600 -0.169 0.000 1.022 327 E CA -0.147 56.153 56.400 -0.167 0.000 0.887 327 E CB 0.381 30.000 29.700 -0.136 0.000 0.990 327 E HN 0.353 nan 8.360 nan 0.000 0.426 328 K N 3.828 124.059 120.400 -0.283 0.000 2.435 328 K HA 0.394 4.714 4.320 0.000 0.000 0.251 328 K C -1.392 174.984 176.600 -0.373 0.000 0.954 328 K CA -0.643 55.529 56.287 -0.191 0.000 0.820 328 K CB 1.245 33.695 32.500 -0.084 0.000 1.292 328 K HN 0.507 nan 8.250 nan 0.000 0.436 329 W N 0.397 121.710 121.300 0.023 0.000 2.915 329 W HA 0.251 4.912 4.660 0.000 0.000 0.337 329 W C -0.369 176.160 176.519 0.017 0.000 1.102 329 W CA -0.389 56.970 57.345 0.024 0.000 1.224 329 W CB 1.078 30.555 29.460 0.027 0.000 1.416 329 W HN 0.608 nan 8.180 nan 0.000 0.503 330 D N 1.598 122.153 120.400 0.259 0.000 2.697 330 D HA -0.165 4.476 4.640 0.000 0.000 0.235 330 D C 0.238 176.597 176.300 0.098 0.000 1.167 330 D CA 1.601 55.692 54.000 0.152 0.000 0.656 330 D CB -1.202 39.683 40.800 0.141 0.000 1.025 330 D HN 0.420 nan 8.370 nan 0.000 0.419 331 T N -5.168 109.430 114.554 0.074 0.000 2.927 331 T HA 0.458 4.809 4.350 0.000 0.000 0.286 331 T C 1.574 176.299 174.700 0.042 0.000 1.040 331 T CA -0.272 61.856 62.100 0.046 0.000 1.010 331 T CB 1.851 70.735 68.868 0.027 0.000 1.177 331 T HN -0.131 nan 8.240 nan 0.000 0.546 332 T N 1.348 115.922 114.554 0.034 0.000 2.720 332 T HA -0.115 4.235 4.350 0.000 0.000 0.268 332 T C 1.569 176.303 174.700 0.058 0.000 1.037 332 T CA 2.191 64.317 62.100 0.042 0.000 1.144 332 T CB -0.565 68.324 68.868 0.035 0.000 0.864 332 T HN 0.736 nan 8.240 nan 0.000 0.444 333 N N -0.761 117.970 118.700 0.052 0.000 2.392 333 N HA 0.121 4.861 4.740 0.000 0.000 0.177 333 N C -0.158 175.390 175.510 0.063 0.000 1.066 333 N CA 0.177 53.269 53.050 0.070 0.000 0.895 333 N CB 0.365 38.893 38.487 0.067 0.000 0.988 333 N HN 0.243 nan 8.380 nan 0.000 0.457 334 c N 2.136 120.758 118.600 0.036 0.000 2.357 334 c HA 0.308 4.879 4.570 0.000 0.000 0.300 334 c C -0.034 174.069 174.090 0.022 0.000 1.074 334 c CA -1.163 55.170 56.329 0.008 0.000 1.566 334 c CB -0.450 42.032 42.510 -0.045 0.000 1.791 334 c HN 0.165 nan 8.230 nan 0.000 0.415 335 K N 2.129 122.546 120.400 0.028 0.000 2.502 335 K HA 0.283 4.603 4.320 0.000 0.000 0.244 335 K C -0.340 176.284 176.600 0.041 0.000 1.249 335 K CA 0.220 56.531 56.287 0.039 0.000 1.193 335 K CB 0.506 33.024 32.500 0.030 0.000 1.674 335 K HN 0.476 nan 8.250 nan 0.000 0.302 336 V N 0.160 120.119 119.914 0.075 0.000 2.686 336 V HA 0.420 4.540 4.120 0.000 0.000 0.306 336 V C -0.834 175.445 176.094 0.309 0.000 1.065 336 V CA -0.471 61.905 62.300 0.127 0.000 0.894 336 V CB 2.270 34.114 31.823 0.034 0.000 1.004 336 V HN 0.463 nan 8.190 nan 0.000 0.424 337 S N 4.706 120.580 115.700 0.290 0.000 2.664 337 S HA 0.556 5.026 4.470 0.000 0.000 0.304 337 S C 0.679 175.408 174.600 0.215 0.000 1.099 337 S CA -0.777 57.580 58.200 0.263 0.000 1.003 337 S CB 1.898 65.161 63.200 0.105 0.000 1.092 337 S HN 0.827 nan 8.310 nan 0.000 0.525 338 R N 1.693 122.123 120.500 -0.118 0.000 2.127 338 R HA -0.098 4.242 4.340 0.000 0.000 0.238 338 R C 2.338 178.587 176.300 -0.084 0.000 1.134 338 R CA 1.711 57.611 56.100 -0.332 0.000 0.975 338 R CB -0.554 29.486 30.300 -0.433 0.000 0.865 338 R HN 0.744 nan 8.270 nan 0.000 0.447 339 S N -1.470 114.210 115.700 -0.032 0.000 2.515 339 S HA 0.008 4.478 4.470 0.000 0.000 0.231 339 S C 1.838 176.445 174.600 0.012 0.000 0.987 339 S CA 0.708 58.902 58.200 -0.009 0.000 0.936 339 S CB 0.132 63.328 63.200 -0.005 0.000 0.766 339 S HN 0.401 nan 8.310 nan 0.000 0.528 340 G N 0.423 109.252 108.800 0.047 0.000 2.880 340 G HA2 0.380 4.340 3.960 0.000 0.000 0.209 340 G HA3 0.380 4.340 3.960 0.000 0.000 0.209 340 G C 0.106 175.009 174.900 0.005 0.000 1.157 340 G CA 0.178 45.303 45.100 0.042 0.000 0.779 340 G HN 0.452 nan 8.290 nan 0.000 0.539 341 V N 0.587 120.486 119.914 -0.024 0.000 2.789 341 V HA 0.716 4.836 4.120 0.000 0.000 0.311 341 V C -0.367 175.600 176.094 -0.212 0.000 1.073 341 V CA -0.603 61.589 62.300 -0.180 0.000 0.921 341 V CB 1.791 33.419 31.823 -0.325 0.000 1.009 341 V HN 0.358 nan 8.190 nan 0.000 0.426 342 S N 2.310 117.885 115.700 -0.208 0.000 2.607 342 S HA 0.620 5.090 4.470 0.000 0.000 0.273 342 S C -0.972 173.639 174.600 0.018 0.000 1.148 342 S CA -1.003 57.168 58.200 -0.049 0.000 0.833 342 S CB 1.963 65.163 63.200 -0.001 0.000 1.130 342 S HN 0.736 nan 8.310 nan 0.000 0.470 343 K N 1.003 121.486 120.400 0.137 0.000 2.368 343 K HA 0.288 4.608 4.320 0.000 0.000 0.282 343 K C 0.057 176.704 176.600 0.078 0.000 1.035 343 K CA -0.655 55.723 56.287 0.152 0.000 0.973 343 K CB 0.311 32.895 32.500 0.140 0.000 0.957 343 K HN 0.591 nan 8.250 nan 0.000 0.474 344 L N 0.000 121.264 121.223 0.068 0.000 2.949 344 L HA 0.000 4.340 4.340 0.000 0.000 0.249 344 L CA 0.000 54.865 54.840 0.042 0.000 0.813 344 L CB 0.000 42.081 42.059 0.037 0.000 0.961 344 L HN 0.000 nan 8.230 nan 0.000 0.502