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 3gf6_1_A DATA FIRST_RESID 24 DATA SEQUENCE DAIYYPVGDV DIERGGPALE VGEEDVLVAR SFNEEDYVLD TIAQYPNDPT DATA SEQUENCE LGKLTFXIDL KNQQKDQNVA DFNGVGKSKL TXSLGYKDGN YPSESQVPIY DATA SEQUENCE TSQDVTAKYA VKLRLKGELL VSGDEWXIDY VYAQLASLFQ PYPPANFPEV DATA SEQUENCE FXCKGGXKLG TFDSFRRTCT FDITYDRSDL SFSQLYFNLF INLAGQKREN DATA SEQUENCE RVRLRIDKES YFELYEQSE 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 24 D HA 0.000 nan 4.640 nan 0.000 0.175 24 D C 0.000 176.277 176.300 -0.038 0.000 2.045 24 D CA 0.000 53.985 54.000 -0.025 0.000 0.868 24 D CB 0.000 40.787 40.800 -0.021 0.000 0.688 25 A N 0.386 123.176 122.820 -0.049 0.000 2.445 25 A HA 0.609 4.927 4.320 -0.003 0.000 0.242 25 A C 0.373 177.900 177.584 -0.095 0.000 1.075 25 A CA 0.206 52.200 52.037 -0.071 0.000 0.777 25 A CB -0.208 18.731 19.000 -0.100 0.000 1.013 25 A HN 0.669 nan 8.150 nan 0.000 0.493 26 I N 2.449 122.929 120.570 -0.151 0.000 2.322 26 I HA 0.197 4.366 4.170 -0.003 0.000 0.292 26 I C -0.715 175.150 176.117 -0.420 0.000 1.060 26 I CA 0.275 61.388 61.300 -0.311 0.000 1.309 26 I CB 0.088 37.901 38.000 -0.310 0.000 1.415 26 I HN 0.652 nan 8.210 nan 0.000 0.492 27 Y N 7.894 127.784 120.300 -0.683 0.000 2.396 27 Y HA 0.394 4.943 4.550 -0.002 0.000 0.332 27 Y C -1.575 173.953 175.900 -0.620 0.000 1.034 27 Y CA -1.324 56.486 58.100 -0.483 0.000 1.057 27 Y CB 1.141 39.470 38.460 -0.219 0.000 1.220 27 Y HN 0.344 nan 8.280 nan 0.000 0.440 28 Y N 7.167 127.052 120.300 -0.692 0.000 2.553 28 Y HA 0.387 4.935 4.550 -0.002 0.000 0.369 28 Y C -2.474 172.783 175.900 -1.071 0.000 0.964 28 Y CA -3.150 54.236 58.100 -1.190 0.000 1.156 28 Y CB 0.108 38.037 38.460 -0.885 0.000 1.218 28 Y HN 0.386 nan 8.280 nan 0.000 0.630 29 P HA 0.207 nan 4.420 nan 0.000 0.275 29 P C -0.418 176.532 177.300 -0.583 0.000 1.227 29 P CA 0.064 62.501 63.100 -1.105 0.000 0.781 29 P CB 2.521 33.792 31.700 -0.715 0.000 0.906 30 V N 2.502 122.018 119.914 -0.664 0.000 2.577 30 V HA 0.538 4.657 4.120 -0.003 0.000 0.303 30 V C 0.941 176.924 176.094 -0.185 0.000 1.042 30 V CA -0.265 61.762 62.300 -0.455 0.000 0.872 30 V CB 1.651 32.913 31.823 -0.935 0.000 0.998 30 V HN 0.832 nan 8.190 nan 0.000 0.423 31 G N 2.135 110.868 108.800 -0.112 0.000 3.182 31 G HA2 0.199 4.157 3.960 -0.003 0.000 0.167 31 G HA3 0.199 4.157 3.960 -0.003 0.000 0.167 31 G C -0.265 174.652 174.900 0.029 0.000 1.537 31 G CA -0.256 44.843 45.100 -0.001 0.000 1.046 31 G HN 0.623 nan 8.290 nan 0.000 0.580 32 D N 1.236 121.657 120.400 0.036 0.000 2.551 32 D HA 0.332 4.970 4.640 -0.003 0.000 0.223 32 D C -0.280 176.033 176.300 0.021 0.000 1.144 32 D CA 0.247 54.281 54.000 0.057 0.000 1.025 32 D CB 0.827 41.666 40.800 0.066 0.000 1.085 32 D HN -0.086 nan 8.370 nan 0.000 0.506 33 V N 1.390 121.306 119.914 0.003 0.000 2.513 33 V HA 0.281 4.400 4.120 -0.003 0.000 0.299 33 V C -0.014 176.085 176.094 0.009 0.000 1.035 33 V CA -0.659 61.624 62.300 -0.027 0.000 0.889 33 V CB 2.482 34.243 31.823 -0.104 0.000 0.988 33 V HN 0.195 nan 8.190 nan 0.000 0.440 34 D N 4.088 124.498 120.400 0.016 0.000 2.346 34 D HA 0.366 5.005 4.640 -0.003 0.000 0.255 34 D C -1.114 175.213 176.300 0.045 0.000 1.276 34 D CA -0.243 53.783 54.000 0.043 0.000 0.941 34 D CB 0.737 41.569 40.800 0.053 0.000 1.199 34 D HN 0.197 nan 8.370 nan 0.000 0.537 35 I N 2.206 122.807 120.570 0.051 0.000 2.378 35 I HA 0.402 4.570 4.170 -0.003 0.000 0.291 35 I C 0.173 176.364 176.117 0.123 0.000 0.992 35 I CA -0.493 60.846 61.300 0.066 0.000 1.154 35 I CB 1.673 39.696 38.000 0.038 0.000 1.315 35 I HN 0.277 nan 8.210 nan 0.000 0.448 36 E N 6.155 126.446 120.200 0.152 0.000 2.260 36 E HA 0.500 4.848 4.350 -0.003 0.000 0.266 36 E C -0.905 175.831 176.600 0.227 0.000 0.887 36 E CA -0.709 55.842 56.400 0.252 0.000 0.777 36 E CB 2.769 32.609 29.700 0.234 0.000 1.205 36 E HN 0.494 nan 8.360 nan 0.000 0.414 37 R N 1.015 121.701 120.500 0.310 0.000 2.919 37 R HA 0.866 5.205 4.340 -0.003 0.000 0.260 37 R C -0.086 176.359 176.300 0.241 0.000 1.067 37 R CA -0.912 55.338 56.100 0.250 0.000 1.003 37 R CB 2.049 32.524 30.300 0.292 0.000 1.192 37 R HN 0.691 nan 8.270 nan 0.000 0.488 38 G N -0.410 108.471 108.800 0.135 0.000 2.381 38 G HA2 0.140 4.098 3.960 -0.003 0.000 0.672 38 G HA3 0.140 4.098 3.960 -0.003 0.000 0.672 38 G C -0.405 174.497 174.900 0.004 0.000 1.324 38 G CA -0.729 44.402 45.100 0.051 0.000 0.975 38 G HN 0.786 nan 8.290 nan 0.000 0.593 39 G N 0.327 109.111 108.800 -0.026 0.000 2.684 39 G HA2 0.648 4.606 3.960 -0.003 0.000 0.255 39 G HA3 0.648 4.606 3.960 -0.003 0.000 0.255 39 G C -1.707 173.150 174.900 -0.072 0.000 1.219 39 G CA -0.096 44.979 45.100 -0.041 0.000 0.901 39 G HN 0.669 nan 8.290 nan 0.000 0.548 40 P HA 0.276 nan 4.420 nan 0.000 0.273 40 P C 0.049 177.279 177.300 -0.117 0.000 1.250 40 P CA -0.131 62.915 63.100 -0.090 0.000 0.793 40 P CB 0.453 32.112 31.700 -0.068 0.000 1.011 41 A N 1.341 124.082 122.820 -0.131 0.000 2.584 41 A HA 0.023 4.341 4.320 -0.003 0.000 0.239 41 A C 0.281 177.785 177.584 -0.133 0.000 1.043 41 A CA 0.012 51.963 52.037 -0.143 0.000 0.756 41 A CB -0.984 17.943 19.000 -0.122 0.000 0.963 41 A HN 0.581 nan 8.150 nan 0.000 0.511 42 L N 2.698 123.827 121.223 -0.157 0.000 2.418 42 L HA 0.245 4.583 4.340 -0.003 0.000 0.274 42 L C -0.008 176.744 176.870 -0.197 0.000 1.135 42 L CA 0.348 55.081 54.840 -0.179 0.000 0.870 42 L CB 0.443 42.362 42.059 -0.233 0.000 1.154 42 L HN 0.624 nan 8.230 nan 0.000 0.462 43 E N 5.162 125.267 120.200 -0.158 0.000 1.941 43 E HA 0.136 4.485 4.350 -0.003 0.000 0.275 43 E C -0.579 175.918 176.600 -0.171 0.000 1.113 43 E CA -0.294 56.018 56.400 -0.147 0.000 0.878 43 E CB 0.874 30.512 29.700 -0.103 0.000 1.070 43 E HN 0.414 nan 8.360 nan 0.000 0.399 44 V N 3.167 122.942 119.914 -0.232 0.000 2.493 44 V HA 0.170 4.288 4.120 -0.003 0.000 0.292 44 V C 1.043 177.046 176.094 -0.152 0.000 1.016 44 V CA 0.446 62.583 62.300 -0.272 0.000 1.097 44 V CB 0.659 32.249 31.823 -0.388 0.000 0.947 44 V HN 0.648 nan 8.190 nan 0.000 0.479 45 G N 3.129 111.857 108.800 -0.119 0.000 2.820 45 G HA2 0.471 4.429 3.960 -0.003 0.000 0.291 45 G HA3 0.471 4.429 3.960 -0.003 0.000 0.291 45 G C 0.461 175.332 174.900 -0.047 0.000 1.323 45 G CA -0.310 44.746 45.100 -0.073 0.000 1.055 45 G HN 0.604 nan 8.290 nan 0.000 0.520 46 E N -0.409 119.771 120.200 -0.034 0.000 2.209 46 E HA -0.112 4.236 4.350 -0.003 0.000 0.196 46 E C 1.930 178.523 176.600 -0.013 0.000 0.993 46 E CA 1.512 57.900 56.400 -0.019 0.000 0.819 46 E CB 0.177 29.866 29.700 -0.018 0.000 0.745 46 E HN 0.548 nan 8.360 nan 0.000 0.477 47 E N 0.430 120.618 120.200 -0.020 0.000 2.474 47 E HA 0.015 4.363 4.350 -0.003 0.000 0.194 47 E C -0.260 176.333 176.600 -0.013 0.000 1.041 47 E CA 0.039 56.428 56.400 -0.017 0.000 0.874 47 E CB 0.182 29.866 29.700 -0.026 0.000 0.914 47 E HN 0.303 nan 8.360 nan 0.000 0.498 48 D N 1.173 121.567 120.400 -0.010 0.000 2.344 48 D HA 0.177 4.816 4.640 -0.003 0.000 0.244 48 D C -0.087 176.259 176.300 0.078 0.000 1.134 48 D CA -0.013 53.998 54.000 0.018 0.000 0.930 48 D CB 2.148 42.934 40.800 -0.023 0.000 1.175 48 D HN -0.251 nan 8.370 nan 0.000 0.437 49 V N 2.113 122.096 119.914 0.115 0.000 2.531 49 V HA 0.138 4.257 4.120 -0.003 0.000 0.301 49 V C -0.177 175.967 176.094 0.083 0.000 1.034 49 V CA -0.939 61.414 62.300 0.089 0.000 0.865 49 V CB 1.874 33.717 31.823 0.034 0.000 0.995 49 V HN 0.322 nan 8.190 nan 0.000 0.424 50 L N 6.585 127.810 121.223 0.003 0.000 2.369 50 L HA 0.301 4.639 4.340 -0.003 0.000 0.279 50 L C 0.923 177.676 176.870 -0.196 0.000 1.108 50 L CA 0.652 55.315 54.840 -0.295 0.000 0.852 50 L CB 1.290 43.182 42.059 -0.278 0.000 1.169 50 L HN 0.642 nan 8.230 nan 0.000 0.452 51 V N 2.141 121.902 119.914 -0.255 0.000 3.621 51 V HA 0.720 4.838 4.120 -0.003 0.000 0.263 51 V C 0.568 176.523 176.094 -0.232 0.000 1.272 51 V CA 0.510 62.723 62.300 -0.145 0.000 1.080 51 V CB -0.429 31.367 31.823 -0.045 0.000 0.816 51 V HN 0.864 nan 8.190 nan 0.000 0.451 52 A N 0.615 123.180 122.820 -0.425 0.000 2.547 52 A HA 0.882 5.200 4.320 -0.003 0.000 0.297 52 A C -0.679 176.694 177.584 -0.352 0.000 1.056 52 A CA -0.691 50.989 52.037 -0.595 0.000 0.688 52 A CB 1.883 20.143 19.000 -1.234 0.000 1.282 52 A HN 0.462 nan 8.150 nan 0.000 0.400 53 R N 1.090 121.583 120.500 -0.012 0.000 2.522 53 R HA 0.647 4.985 4.340 -0.003 0.000 0.273 53 R C -1.664 175.023 176.300 0.645 0.000 1.133 53 R CA 0.003 56.282 56.100 0.298 0.000 0.969 53 R CB 1.832 32.234 30.300 0.170 0.000 1.235 53 R HN 0.834 nan 8.270 nan 0.000 0.433 54 S N 3.597 119.739 115.700 0.737 0.000 2.570 54 S HA 0.895 5.363 4.470 -0.003 0.000 0.286 54 S C -1.383 173.572 174.600 0.591 0.000 1.099 54 S CA -0.520 57.996 58.200 0.527 0.000 0.913 54 S CB 0.912 64.323 63.200 0.352 0.000 1.085 54 S HN 0.463 nan 8.310 nan 0.000 0.480 55 F N 0.710 120.810 119.950 0.249 0.000 3.090 55 F HA 0.665 5.191 4.527 -0.002 0.000 0.324 55 F C -1.154 174.753 175.800 0.178 0.000 1.189 55 F CA -1.110 57.035 58.000 0.242 0.000 0.907 55 F CB 0.783 39.896 39.000 0.188 0.000 1.445 55 F HN 0.415 nan 8.300 nan 0.000 0.500 56 N N -0.073 118.842 118.700 0.358 0.000 2.329 56 N HA 0.287 5.025 4.740 -0.003 0.000 0.282 56 N C -0.854 174.813 175.510 0.262 0.000 1.198 56 N CA -0.520 52.647 53.050 0.194 0.000 0.790 56 N CB 2.689 41.314 38.487 0.230 0.000 1.579 56 N HN 0.820 nan 8.380 nan 0.000 0.475 57 E N 0.165 120.459 120.200 0.157 0.000 2.447 57 E HA 0.045 4.393 4.350 -0.003 0.000 0.204 57 E C -0.332 176.334 176.600 0.111 0.000 0.977 57 E CA 0.360 56.849 56.400 0.148 0.000 0.950 57 E CB 0.877 30.644 29.700 0.112 0.000 0.975 57 E HN 0.638 nan 8.360 nan 0.000 0.496 58 E N 0.312 120.578 120.200 0.111 0.000 2.445 58 E HA 0.242 4.591 4.350 -0.003 0.000 0.279 58 E C -1.389 175.285 176.600 0.124 0.000 1.018 58 E CA -0.939 55.519 56.400 0.096 0.000 0.816 58 E CB 0.993 30.737 29.700 0.073 0.000 1.356 58 E HN -0.284 nan 8.360 nan 0.000 0.462 59 D N 0.622 121.073 120.400 0.085 0.000 2.368 59 D HA 0.240 4.879 4.640 -0.003 0.000 0.240 59 D C -0.580 175.799 176.300 0.132 0.000 1.169 59 D CA 0.567 54.601 54.000 0.056 0.000 0.906 59 D CB 0.290 41.088 40.800 -0.005 0.000 1.187 59 D HN 0.454 nan 8.370 nan 0.000 0.435 60 Y N -2.547 117.751 120.300 -0.004 0.000 2.615 60 Y HA 0.657 5.205 4.550 -0.003 0.000 0.341 60 Y C -1.584 174.304 175.900 -0.020 0.000 1.089 60 Y CA -1.258 56.833 58.100 -0.015 0.000 1.049 60 Y CB 1.002 39.450 38.460 -0.021 0.000 1.296 60 Y HN 0.068 nan 8.280 nan 0.000 0.470 61 V N 3.611 123.597 119.914 0.120 0.000 2.443 61 V HA 0.321 4.440 4.120 -0.003 0.000 0.293 61 V C -0.770 175.378 176.094 0.090 0.000 1.021 61 V CA -0.689 61.612 62.300 0.002 0.000 0.848 61 V CB 1.340 33.154 31.823 -0.014 0.000 0.998 61 V HN 0.816 nan 8.190 nan 0.000 0.424 62 L N 4.295 125.550 121.223 0.054 0.000 2.410 62 L HA 0.588 4.927 4.340 -0.003 0.000 0.273 62 L C -0.324 176.531 176.870 -0.025 0.000 1.152 62 L CA 0.918 55.782 54.840 0.040 0.000 0.855 62 L CB 0.686 42.759 42.059 0.024 0.000 1.129 62 L HN 0.742 nan 8.230 nan 0.000 0.463 63 D N 3.042 123.416 120.400 -0.042 0.000 2.478 63 D HA 0.414 5.052 4.640 -0.003 0.000 0.240 63 D C -1.587 174.658 176.300 -0.091 0.000 1.364 63 D CA -0.098 53.863 54.000 -0.066 0.000 0.987 63 D CB 1.245 42.019 40.800 -0.043 0.000 1.328 63 D HN 0.632 nan 8.370 nan 0.000 0.584 64 T N 3.907 118.379 114.554 -0.137 0.000 2.993 64 T HA 0.330 4.678 4.350 -0.003 0.000 0.312 64 T C -0.053 174.518 174.700 -0.215 0.000 1.115 64 T CA -0.608 61.391 62.100 -0.168 0.000 1.027 64 T CB 1.170 69.916 68.868 -0.203 0.000 1.116 64 T HN 0.210 nan 8.240 nan 0.000 0.464 65 I N 2.917 123.376 120.570 -0.184 0.000 2.452 65 I HA 0.376 4.545 4.170 -0.003 0.000 0.287 65 I C 0.857 176.814 176.117 -0.267 0.000 1.079 65 I CA -0.521 60.660 61.300 -0.199 0.000 1.387 65 I CB 0.202 38.124 38.000 -0.129 0.000 1.404 65 I HN 0.746 nan 8.210 nan 0.000 0.522 66 A N 8.225 130.826 122.820 -0.365 0.000 2.289 66 A HA 0.621 4.940 4.320 -0.003 0.000 0.298 66 A C 0.018 177.420 177.584 -0.304 0.000 1.208 66 A CA -0.334 51.447 52.037 -0.428 0.000 0.845 66 A CB 0.578 19.190 19.000 -0.647 0.000 1.125 66 A HN 0.807 nan 8.150 nan 0.000 0.517 67 Q N 1.382 121.021 119.800 -0.268 0.000 2.578 67 Q HA 0.462 4.800 4.340 -0.003 0.000 0.284 67 Q C -2.061 173.816 176.000 -0.205 0.000 0.960 67 Q CA -0.828 54.869 55.803 -0.176 0.000 0.809 67 Q CB 0.694 29.402 28.738 -0.050 0.000 1.462 67 Q HN 0.500 nan 8.270 nan 0.000 0.392 68 Y N 1.437 121.780 120.300 0.072 0.000 2.350 68 Y HA 0.396 4.945 4.550 -0.003 0.000 0.340 68 Y C -2.075 173.858 175.900 0.053 0.000 1.006 68 Y CA -1.866 56.280 58.100 0.075 0.000 1.166 68 Y CB 0.902 39.436 38.460 0.123 0.000 1.168 68 Y HN 0.466 nan 8.280 nan 0.000 0.502 69 P HA 0.093 nan 4.420 nan 0.000 0.271 69 P C -0.134 177.236 177.300 0.117 0.000 1.218 69 P CA 0.085 63.254 63.100 0.114 0.000 0.780 69 P CB 0.594 32.340 31.700 0.077 0.000 0.901 70 N N -1.029 117.717 118.700 0.076 0.000 2.936 70 N HA -0.191 4.547 4.740 -0.003 0.000 0.236 70 N C -0.453 175.082 175.510 0.042 0.000 0.930 70 N CA 1.520 54.599 53.050 0.050 0.000 0.966 70 N CB -1.538 36.972 38.487 0.039 0.000 1.090 70 N HN 0.600 nan 8.380 nan 0.000 0.592 71 D N -0.787 119.655 120.400 0.071 0.000 2.478 71 D HA 0.366 5.005 4.640 -0.003 0.000 0.240 71 D C -2.437 173.910 176.300 0.079 0.000 1.364 71 D CA -1.366 52.658 54.000 0.040 0.000 0.987 71 D CB 1.371 42.174 40.800 0.006 0.000 1.328 71 D HN -0.164 nan 8.370 nan 0.000 0.584 72 P HA 0.163 nan 4.420 nan 0.000 0.256 72 P C -0.124 177.199 177.300 0.039 0.000 1.384 72 P CA -0.119 63.017 63.100 0.060 0.000 0.879 72 P CB 0.174 31.894 31.700 0.034 0.000 1.403 73 T N 1.472 116.002 114.554 -0.040 0.000 2.928 73 T HA 0.095 4.443 4.350 -0.003 0.000 0.305 73 T C 0.590 175.322 174.700 0.053 0.000 1.035 73 T CA 0.293 62.295 62.100 -0.164 0.000 1.145 73 T CB 0.213 68.705 68.868 -0.627 0.000 0.963 73 T HN -0.020 nan 8.240 nan 0.000 0.545 74 L N 2.267 123.531 121.223 0.068 0.000 2.395 74 L HA 0.532 4.871 4.340 -0.003 0.000 0.269 74 L C 1.543 178.598 176.870 0.309 0.000 1.133 74 L CA -0.119 54.827 54.840 0.177 0.000 0.812 74 L CB 0.664 42.756 42.059 0.054 0.000 1.125 74 L HN 0.985 nan 8.230 nan 0.000 0.452 75 G N 1.434 110.418 108.800 0.305 0.000 2.192 75 G HA2 -0.198 3.760 3.960 -0.003 0.000 0.193 75 G HA3 -0.198 3.760 3.960 -0.003 0.000 0.193 75 G C -0.133 174.926 174.900 0.265 0.000 0.999 75 G CA -0.136 45.042 45.100 0.130 0.000 0.659 75 G HN 0.594 nan 8.290 nan 0.000 0.503 76 K N 0.022 120.666 120.400 0.407 0.000 2.535 76 K HA 0.716 5.034 4.320 -0.003 0.000 0.251 76 K C -1.409 175.347 176.600 0.260 0.000 0.942 76 K CA -0.862 55.526 56.287 0.169 0.000 0.798 76 K CB 1.228 33.441 32.500 -0.478 0.000 1.267 76 K HN 0.124 nan 8.250 nan 0.000 0.434 77 L N 3.431 124.761 121.223 0.178 0.000 2.457 77 L HA 0.376 4.714 4.340 -0.003 0.000 0.266 77 L C -0.907 175.976 176.870 0.021 0.000 0.979 77 L CA -0.738 54.144 54.840 0.069 0.000 0.857 77 L CB 2.182 44.198 42.059 -0.072 0.000 1.213 77 L HN 0.604 nan 8.230 nan 0.000 0.418 78 T N 3.583 118.197 114.554 0.100 0.000 2.758 78 T HA 0.739 5.087 4.350 -0.003 0.000 0.285 78 T C -0.524 174.275 174.700 0.165 0.000 0.981 78 T CA -0.290 61.828 62.100 0.029 0.000 0.965 78 T CB 0.669 69.628 68.868 0.153 0.000 0.927 78 T HN 0.388 nan 8.240 nan 0.000 0.448 82 D N 6.089 126.354 120.400 -0.225 0.000 2.325 82 D HA 0.451 5.090 4.640 -0.003 0.000 0.251 82 D C 0.020 176.197 176.300 -0.205 0.000 1.196 82 D CA 0.030 53.911 54.000 -0.198 0.000 0.866 82 D CB 1.173 41.899 40.800 -0.123 0.000 1.101 82 D HN 0.295 nan 8.370 nan 0.000 0.476 83 L N 3.288 124.341 121.223 -0.284 0.000 2.281 83 L HA 0.346 4.684 4.340 -0.003 0.000 0.285 83 L C 0.707 177.502 176.870 -0.125 0.000 1.074 83 L CA -0.098 54.574 54.840 -0.279 0.000 0.817 83 L CB 0.519 42.195 42.059 -0.638 0.000 1.168 83 L HN 0.077 nan 8.230 nan 0.000 0.434 84 K N 3.014 123.397 120.400 -0.028 0.000 2.482 84 K HA 0.530 4.849 4.320 -0.003 0.000 0.257 84 K C -1.297 175.360 176.600 0.096 0.000 0.969 84 K CA -1.077 55.197 56.287 -0.021 0.000 0.842 84 K CB 2.378 34.821 32.500 -0.095 0.000 1.359 84 K HN 0.429 nan 8.250 nan 0.000 0.441 85 N N 1.393 120.121 118.700 0.046 0.000 2.272 85 N HA 0.164 4.903 4.740 -0.003 0.000 0.305 85 N C 0.086 175.546 175.510 -0.082 0.000 1.103 85 N CA -0.517 52.591 53.050 0.096 0.000 0.791 85 N CB 2.073 40.676 38.487 0.192 0.000 1.356 85 N HN 0.527 nan 8.380 nan 0.000 0.486 86 Q N -0.042 119.683 119.800 -0.125 0.000 2.245 86 Q HA 0.015 4.353 4.340 -0.003 0.000 0.201 86 Q C -0.230 175.616 176.000 -0.257 0.000 0.955 86 Q CA 0.886 56.547 55.803 -0.236 0.000 0.870 86 Q CB 0.325 28.908 28.738 -0.259 0.000 0.945 86 Q HN 0.439 nan 8.270 nan 0.000 0.461 87 Q N 0.987 120.570 119.800 -0.361 0.000 2.245 87 Q HA 0.332 4.670 4.340 -0.003 0.000 0.256 87 Q C -0.809 174.906 176.000 -0.475 0.000 0.942 87 Q CA -0.106 55.370 55.803 -0.545 0.000 0.896 87 Q CB 1.788 29.861 28.738 -1.109 0.000 1.272 87 Q HN -0.018 nan 8.270 nan 0.000 0.442 88 K N 1.878 122.131 120.400 -0.244 0.000 2.182 88 K HA 0.130 4.448 4.320 -0.003 0.000 0.262 88 K C -0.545 176.135 176.600 0.134 0.000 0.957 88 K CA -0.562 55.733 56.287 0.013 0.000 0.842 88 K CB 1.166 33.701 32.500 0.060 0.000 1.099 88 K HN 0.565 nan 8.250 nan 0.000 0.438 89 D N 3.026 123.631 120.400 0.343 0.000 2.487 89 D HA -0.066 4.573 4.640 -0.003 0.000 0.243 89 D C 0.503 176.926 176.300 0.204 0.000 1.154 89 D CA 0.419 54.628 54.000 0.349 0.000 0.876 89 D CB 1.176 42.150 40.800 0.290 0.000 1.161 89 D HN 0.484 nan 8.370 nan 0.000 0.478 90 Q N 2.772 122.670 119.800 0.163 0.000 2.488 90 Q HA -0.044 4.295 4.340 -0.003 0.000 0.211 90 Q C 0.496 176.552 176.000 0.093 0.000 0.967 90 Q CA 0.589 56.458 55.803 0.110 0.000 0.926 90 Q CB 0.100 28.891 28.738 0.089 0.000 0.992 90 Q HN 0.533 nan 8.270 nan 0.000 0.506 91 N N 0.354 119.111 118.700 0.094 0.000 2.280 91 N HA 0.032 4.770 4.740 -0.003 0.000 0.192 91 N C 0.544 176.097 175.510 0.072 0.000 1.109 91 N CA 0.130 53.222 53.050 0.071 0.000 0.855 91 N CB 1.154 39.674 38.487 0.055 0.000 0.974 91 N HN 0.092 nan 8.380 nan 0.000 0.482 92 V N -2.433 117.540 119.914 0.098 0.000 2.919 92 V HA 0.862 4.981 4.120 -0.003 0.000 0.316 92 V C 0.288 176.466 176.094 0.139 0.000 1.077 92 V CA -1.435 60.926 62.300 0.102 0.000 0.977 92 V CB 1.335 33.212 31.823 0.089 0.000 1.039 92 V HN 0.033 nan 8.190 nan 0.000 0.441 93 A N 1.566 124.473 122.820 0.145 0.000 2.483 93 A HA 0.349 4.667 4.320 -0.003 0.000 0.238 93 A C 0.163 177.897 177.584 0.250 0.000 1.070 93 A CA -0.082 52.050 52.037 0.159 0.000 0.770 93 A CB -0.477 18.607 19.000 0.140 0.000 1.008 93 A HN 0.994 nan 8.150 nan 0.000 0.497 94 D N 0.363 120.877 120.400 0.190 0.000 2.506 94 D HA 0.389 5.027 4.640 -0.003 0.000 0.234 94 D C -0.238 176.248 176.300 0.309 0.000 1.143 94 D CA 1.301 55.420 54.000 0.197 0.000 0.871 94 D CB 0.060 40.907 40.800 0.078 0.000 1.190 94 D HN 0.428 nan 8.370 nan 0.000 0.459 95 F N -0.820 119.157 119.950 0.045 0.000 2.685 95 F HA 0.424 4.950 4.527 -0.002 0.000 0.315 95 F C 0.543 176.344 175.800 0.002 0.000 1.126 95 F CA -1.211 56.815 58.000 0.042 0.000 0.950 95 F CB 0.569 39.667 39.000 0.162 0.000 1.360 95 F HN -0.077 nan 8.300 nan 0.000 0.469 96 N N 0.370 119.056 118.700 -0.025 0.000 2.520 96 N HA 0.036 4.774 4.740 -0.003 0.000 0.185 96 N C 1.599 176.931 175.510 -0.298 0.000 1.068 96 N CA 1.105 54.063 53.050 -0.153 0.000 0.911 96 N CB -0.238 38.209 38.487 -0.067 0.000 0.961 96 N HN 0.981 nan 8.380 nan 0.000 0.446 97 G N -0.155 108.324 108.800 -0.537 0.000 2.848 97 G HA2 0.081 4.040 3.960 -0.003 0.000 0.208 97 G HA3 0.081 4.040 3.960 -0.003 0.000 0.208 97 G C 0.221 174.741 174.900 -0.633 0.000 1.152 97 G CA -0.041 44.737 45.100 -0.535 0.000 0.789 97 G HN 0.064 nan 8.290 nan 0.000 0.531 98 V N 0.550 120.016 119.914 -0.746 0.000 2.370 98 V HA 0.792 4.911 4.120 -0.003 0.000 0.279 98 V C 0.726 176.637 176.094 -0.305 0.000 1.029 98 V CA 0.471 62.484 62.300 -0.479 0.000 0.870 98 V CB 0.398 31.944 31.823 -0.461 0.000 0.984 98 V HN 0.579 nan 8.190 nan 0.000 0.451 99 G N 5.176 113.824 108.800 -0.253 0.000 2.332 99 G HA2 0.097 4.055 3.960 -0.003 0.000 0.265 99 G HA3 0.097 4.055 3.960 -0.003 0.000 0.265 99 G C -1.297 173.429 174.900 -0.290 0.000 1.329 99 G CA -0.966 43.989 45.100 -0.240 0.000 0.949 99 G HN 0.519 nan 8.290 nan 0.000 0.476 100 K N 0.666 120.887 120.400 -0.297 0.000 2.159 100 K HA 0.631 4.949 4.320 -0.003 0.000 0.266 100 K C 0.190 176.738 176.600 -0.087 0.000 0.975 100 K CA -0.376 55.701 56.287 -0.350 0.000 0.865 100 K CB 1.636 33.910 32.500 -0.378 0.000 1.087 100 K HN 0.458 nan 8.250 nan 0.000 0.446 101 S N 2.381 118.144 115.700 0.105 0.000 2.558 101 S HA -0.037 4.431 4.470 -0.003 0.000 0.287 101 S C -0.050 174.552 174.600 0.003 0.000 1.321 101 S CA 0.139 58.372 58.200 0.054 0.000 1.048 101 S CB 0.103 63.356 63.200 0.090 0.000 0.844 101 S HN 0.592 nan 8.310 nan 0.000 0.512 102 K N 1.082 121.448 120.400 -0.056 0.000 2.512 102 K HA 0.706 5.025 4.320 -0.003 0.000 0.263 102 K C -1.529 175.014 176.600 -0.094 0.000 0.966 102 K CA -0.999 55.245 56.287 -0.072 0.000 0.851 102 K CB 1.349 33.804 32.500 -0.075 0.000 1.395 102 K HN 0.483 nan 8.250 nan 0.000 0.440 103 L N 1.288 122.446 121.223 -0.108 0.000 2.329 103 L HA 0.564 4.902 4.340 -0.003 0.000 0.279 103 L C -1.240 175.579 176.870 -0.084 0.000 1.014 103 L CA 0.006 54.773 54.840 -0.121 0.000 0.814 103 L CB 2.214 44.118 42.059 -0.258 0.000 1.257 103 L HN 0.944 nan 8.230 nan 0.000 0.424 107 L N 0.915 122.086 121.223 -0.087 0.000 2.131 107 L HA 0.340 4.678 4.340 -0.003 0.000 0.210 107 L C 1.462 178.344 176.870 0.020 0.000 1.092 107 L CA 1.683 56.524 54.840 0.002 0.000 0.759 107 L CB -0.707 41.333 42.059 -0.032 0.000 0.903 107 L HN 1.002 nan 8.230 nan 0.000 0.435 108 G N -3.751 105.010 108.800 -0.065 0.000 2.488 108 G HA2 0.075 4.033 3.960 -0.003 0.000 0.301 108 G HA3 0.075 4.033 3.960 -0.003 0.000 0.301 108 G C -0.761 173.718 174.900 -0.702 0.000 1.339 108 G CA -0.400 44.489 45.100 -0.352 0.000 0.803 108 G HN -0.191 nan 8.290 nan 0.000 0.482 109 Y N 0.177 119.872 120.300 -1.008 0.000 2.207 109 Y HA 0.032 4.580 4.550 -0.003 0.000 0.287 109 Y C 2.300 178.018 175.900 -0.304 0.000 1.156 109 Y CA 2.265 59.933 58.100 -0.719 0.000 1.182 109 Y CB 0.273 38.474 38.460 -0.432 0.000 0.979 109 Y HN 0.330 nan 8.280 nan 0.000 0.521 110 K N -0.309 120.066 120.400 -0.042 0.000 2.399 110 K HA 0.066 4.385 4.320 -0.003 0.000 0.204 110 K C -0.615 175.930 176.600 -0.092 0.000 1.023 110 K CA 0.143 56.408 56.287 -0.036 0.000 1.127 110 K CB 0.449 32.955 32.500 0.011 0.000 0.856 110 K HN 0.049 nan 8.250 nan 0.000 0.514 111 D N -0.110 120.219 120.400 -0.119 0.000 2.421 111 D HA 0.149 4.787 4.640 -0.003 0.000 0.254 111 D C 0.514 176.744 176.300 -0.117 0.000 1.238 111 D CA -0.348 53.585 54.000 -0.113 0.000 0.919 111 D CB 1.460 42.210 40.800 -0.084 0.000 1.152 111 D HN 0.173 nan 8.370 nan 0.000 0.552 112 G N 2.997 111.715 108.800 -0.136 0.000 2.920 112 G HA2 -0.095 3.863 3.960 -0.003 0.000 0.208 112 G HA3 -0.095 3.863 3.960 -0.003 0.000 0.208 112 G C 0.818 175.715 174.900 -0.004 0.000 1.159 112 G CA -0.199 44.861 45.100 -0.066 0.000 0.784 112 G HN 0.342 nan 8.290 nan 0.000 0.535 113 N N -0.052 118.661 118.700 0.022 0.000 2.399 113 N HA 0.238 4.976 4.740 -0.003 0.000 0.250 113 N C -1.075 174.300 175.510 -0.226 0.000 1.272 113 N CA 0.225 53.332 53.050 0.094 0.000 0.928 113 N CB 0.563 39.132 38.487 0.136 0.000 1.158 113 N HN 0.088 nan 8.380 nan 0.000 0.463 114 Y N -0.098 120.330 120.300 0.213 0.000 2.446 114 Y HA 0.349 4.897 4.550 -0.002 0.000 0.338 114 Y C -1.689 174.224 175.900 0.022 0.000 1.055 114 Y CA -1.982 56.201 58.100 0.138 0.000 1.101 114 Y CB 1.119 39.690 38.460 0.185 0.000 1.221 114 Y HN 0.379 nan 8.280 nan 0.000 0.460 115 P HA -0.030 nan 4.420 nan 0.000 0.266 115 P C 0.560 177.852 177.300 -0.014 0.000 1.195 115 P CA 0.259 63.386 63.100 0.046 0.000 0.768 115 P CB 1.101 32.830 31.700 0.049 0.000 0.838 116 S N 2.117 117.802 115.700 -0.025 0.000 2.374 116 S HA -0.259 4.210 4.470 -0.003 0.000 0.227 116 S C 1.365 175.921 174.600 -0.074 0.000 1.037 116 S CA 1.608 59.773 58.200 -0.058 0.000 1.024 116 S CB -1.074 62.113 63.200 -0.023 0.000 0.861 116 S HN 0.432 nan 8.310 nan 0.000 0.456 117 E N 1.906 122.080 120.200 -0.043 0.000 2.265 117 E HA -0.046 4.302 4.350 -0.003 0.000 0.196 117 E C 2.244 178.807 176.600 -0.061 0.000 0.996 117 E CA 1.143 57.519 56.400 -0.039 0.000 0.832 117 E CB -0.343 29.346 29.700 -0.019 0.000 0.756 117 E HN 0.872 nan 8.360 nan 0.000 0.491 118 S N -0.318 115.330 115.700 -0.085 0.000 2.548 118 S HA 0.010 4.478 4.470 -0.003 0.000 0.215 118 S C 0.832 175.264 174.600 -0.281 0.000 0.976 118 S CA -0.217 57.915 58.200 -0.114 0.000 0.908 118 S CB 0.052 63.236 63.200 -0.028 0.000 0.781 118 S HN 0.106 nan 8.310 nan 0.000 0.519 119 Q N 1.999 121.550 119.800 -0.416 0.000 2.844 119 Q HA 0.365 4.704 4.340 -0.003 0.000 0.235 119 Q C -1.306 174.630 176.000 -0.106 0.000 1.336 119 Q CA -0.225 55.120 55.803 -0.764 0.000 1.026 119 Q CB 0.657 28.870 28.738 -0.876 0.000 1.513 119 Q HN 0.260 nan 8.270 nan 0.000 0.577 120 V N 4.279 124.220 119.914 0.044 0.000 2.384 120 V HA 0.345 4.464 4.120 -0.003 0.000 0.287 120 V C -1.938 174.238 176.094 0.136 0.000 1.020 120 V CA -1.980 60.376 62.300 0.093 0.000 0.850 120 V CB 1.483 33.306 31.823 0.000 0.000 0.987 120 V HN 0.519 nan 8.190 nan 0.000 0.436 121 P HA 0.287 nan 4.420 nan 0.000 0.274 121 P C 0.927 178.122 177.300 -0.176 0.000 1.231 121 P CA -0.219 62.612 63.100 -0.447 0.000 0.790 121 P CB 1.733 33.044 31.700 -0.649 0.000 0.951 122 I N 1.195 121.676 120.570 -0.147 0.000 2.439 122 I HA -0.080 4.088 4.170 -0.003 0.000 0.251 122 I C 0.065 176.280 176.117 0.163 0.000 1.139 122 I CA 1.074 62.355 61.300 -0.030 0.000 1.438 122 I CB 0.097 38.005 38.000 -0.154 0.000 1.085 122 I HN 0.286 nan 8.210 nan 0.000 0.427 123 Y N -0.596 119.643 120.300 -0.101 0.000 2.544 123 Y HA 0.332 4.880 4.550 -0.002 0.000 0.342 123 Y C -0.968 174.907 175.900 -0.042 0.000 1.062 123 Y CA -0.844 57.244 58.100 -0.020 0.000 1.023 123 Y CB 1.767 40.213 38.460 -0.024 0.000 1.308 123 Y HN -0.321 nan 8.280 nan 0.000 0.457 124 T N 3.715 117.999 114.554 -0.450 0.000 2.786 124 T HA 0.305 4.653 4.350 -0.003 0.000 0.283 124 T C -0.681 173.900 174.700 -0.199 0.000 0.992 124 T CA -0.562 61.414 62.100 -0.207 0.000 0.954 124 T CB 1.228 69.992 68.868 -0.173 0.000 0.934 124 T HN 0.567 nan 8.240 nan 0.000 0.440 125 S N 1.997 117.791 115.700 0.156 0.000 2.584 125 S HA 0.205 4.673 4.470 -0.003 0.000 0.273 125 S C 0.644 175.312 174.600 0.114 0.000 1.311 125 S CA -0.473 57.854 58.200 0.213 0.000 1.034 125 S CB 0.580 63.910 63.200 0.217 0.000 0.939 125 S HN 0.598 nan 8.310 nan 0.000 0.513 126 Q N 1.791 121.661 119.800 0.116 0.000 2.171 126 Q HA 0.279 4.618 4.340 -0.003 0.000 0.218 126 Q C -1.012 175.028 176.000 0.067 0.000 0.822 126 Q CA -0.006 55.839 55.803 0.071 0.000 0.987 126 Q CB 0.617 29.382 28.738 0.046 0.000 1.144 126 Q HN 0.660 nan 8.270 nan 0.000 0.494 127 D N 0.189 120.637 120.400 0.079 0.000 2.479 127 D HA 0.077 4.715 4.640 -0.003 0.000 0.246 127 D C 0.503 176.817 176.300 0.023 0.000 1.336 127 D CA -0.376 53.647 54.000 0.038 0.000 0.967 127 D CB 1.813 42.620 40.800 0.011 0.000 1.275 127 D HN -0.199 nan 8.370 nan 0.000 0.577 128 V N 3.660 123.589 119.914 0.026 0.000 2.568 128 V HA -0.190 3.928 4.120 -0.003 0.000 0.253 128 V C 2.018 178.105 176.094 -0.011 0.000 1.072 128 V CA 3.104 65.419 62.300 0.024 0.000 1.084 128 V CB -0.430 31.414 31.823 0.035 0.000 0.676 128 V HN 0.812 nan 8.190 nan 0.000 0.469 129 T N -1.515 113.019 114.554 -0.034 0.000 3.088 129 T HA 0.292 4.640 4.350 -0.003 0.000 0.259 129 T C 0.830 175.453 174.700 -0.128 0.000 1.122 129 T CA 0.526 62.590 62.100 -0.060 0.000 1.095 129 T CB -0.365 68.475 68.868 -0.047 0.000 0.930 129 T HN 0.692 nan 8.240 nan 0.000 0.508 130 A N 1.939 124.643 122.820 -0.193 0.000 2.498 130 A HA 0.476 4.795 4.320 -0.003 0.000 0.239 130 A C 0.318 177.607 177.584 -0.491 0.000 1.068 130 A CA -0.250 51.536 52.037 -0.417 0.000 0.766 130 A CB 0.242 18.860 19.000 -0.637 0.000 1.003 130 A HN 0.272 nan 8.150 nan 0.000 0.497 131 K N 1.310 121.414 120.400 -0.492 0.000 2.221 131 K HA 0.514 4.832 4.320 -0.003 0.000 0.258 131 K C -1.619 174.719 176.600 -0.438 0.000 0.944 131 K CA -0.115 55.965 56.287 -0.345 0.000 0.823 131 K CB 1.506 33.900 32.500 -0.177 0.000 1.113 131 K HN 0.648 nan 8.250 nan 0.000 0.431 132 Y N -0.335 119.904 120.300 -0.102 0.000 2.485 132 Y HA 0.586 5.135 4.550 -0.003 0.000 0.345 132 Y C 0.041 175.935 175.900 -0.010 0.000 0.998 132 Y CA -0.929 57.143 58.100 -0.045 0.000 1.059 132 Y CB 2.284 40.742 38.460 -0.003 0.000 1.234 132 Y HN 0.606 nan 8.280 nan 0.000 0.461 133 A N 1.732 124.680 122.820 0.213 0.000 2.386 133 A HA 0.866 5.184 4.320 -0.003 0.000 0.311 133 A C -1.674 176.005 177.584 0.157 0.000 1.068 133 A CA -0.715 51.396 52.037 0.123 0.000 0.743 133 A CB 1.204 20.224 19.000 0.034 0.000 1.258 133 A HN 0.493 nan 8.150 nan 0.000 0.429 134 V N 1.983 121.950 119.914 0.089 0.000 2.604 134 V HA 0.503 4.621 4.120 -0.003 0.000 0.305 134 V C -0.417 175.679 176.094 0.004 0.000 1.043 134 V CA -0.610 61.692 62.300 0.003 0.000 0.888 134 V CB 1.945 33.804 31.823 0.059 0.000 0.995 134 V HN 0.889 nan 8.190 nan 0.000 0.429 135 K N 5.294 125.661 120.400 -0.055 0.000 2.463 135 K HA 0.806 5.125 4.320 -0.003 0.000 0.255 135 K C -1.460 175.048 176.600 -0.152 0.000 0.942 135 K CA -0.635 55.659 56.287 0.012 0.000 0.814 135 K CB 2.178 34.800 32.500 0.202 0.000 1.122 135 K HN 0.538 nan 8.250 nan 0.000 0.425 136 L N -0.835 120.239 121.223 -0.248 0.000 2.469 136 L HA 0.680 5.019 4.340 -0.003 0.000 0.256 136 L C -1.157 175.400 176.870 -0.521 0.000 1.006 136 L CA -0.890 53.626 54.840 -0.540 0.000 0.832 136 L CB 2.031 43.914 42.059 -0.294 0.000 1.421 136 L HN 0.586 nan 8.230 nan 0.000 0.410 137 R N 1.648 121.758 120.500 -0.650 0.000 2.575 137 R HA 0.809 5.147 4.340 -0.003 0.000 0.293 137 R C -2.052 174.277 176.300 0.048 0.000 0.983 137 R CA -0.773 55.221 56.100 -0.176 0.000 0.887 137 R CB 1.891 32.162 30.300 -0.049 0.000 1.184 137 R HN 0.846 nan 8.270 nan 0.000 0.445 138 L N 4.124 125.458 121.223 0.185 0.000 2.342 138 L HA 0.527 4.866 4.340 -0.003 0.000 0.276 138 L C -1.424 175.663 176.870 0.361 0.000 0.997 138 L CA -0.100 54.913 54.840 0.288 0.000 0.838 138 L CB 1.217 43.457 42.059 0.301 0.000 1.224 138 L HN 0.636 nan 8.230 nan 0.000 0.416 139 K N 3.811 124.376 120.400 0.276 0.000 2.427 139 K HA 0.889 5.208 4.320 -0.003 0.000 0.252 139 K C -0.589 175.927 176.600 -0.141 0.000 0.931 139 K CA -0.111 56.231 56.287 0.092 0.000 0.793 139 K CB 1.802 34.332 32.500 0.049 0.000 1.211 139 K HN 0.836 nan 8.250 nan 0.000 0.426 140 G N 1.896 110.265 108.800 -0.720 0.000 2.367 140 G HA2 0.128 4.087 3.960 -0.003 0.000 0.272 140 G HA3 0.128 4.087 3.960 -0.003 0.000 0.272 140 G C -1.846 172.227 174.900 -1.377 0.000 1.271 140 G CA -0.653 43.938 45.100 -0.849 0.000 0.893 140 G HN 0.542 nan 8.290 nan 0.000 0.485 141 E N -0.941 118.796 120.200 -0.773 0.000 2.321 141 E HA 0.496 4.845 4.350 -0.003 0.000 0.281 141 E C -1.814 174.764 176.600 -0.037 0.000 0.910 141 E CA -0.784 55.366 56.400 -0.417 0.000 0.770 141 E CB 2.363 31.905 29.700 -0.262 0.000 1.225 141 E HN 0.607 nan 8.360 nan 0.000 0.417 142 L N 5.067 126.378 121.223 0.147 0.000 2.275 142 L HA 0.484 4.823 4.340 -0.003 0.000 0.288 142 L C -1.809 175.109 176.870 0.081 0.000 1.046 142 L CA -0.229 54.694 54.840 0.139 0.000 0.805 142 L CB 0.838 43.005 42.059 0.181 0.000 1.193 142 L HN 0.477 nan 8.230 nan 0.000 0.426 143 L N 6.376 127.632 121.223 0.056 0.000 2.406 143 L HA 0.553 4.891 4.340 -0.003 0.000 0.272 143 L C -0.202 176.696 176.870 0.047 0.000 0.980 143 L CA -0.685 54.187 54.840 0.053 0.000 0.831 143 L CB 1.733 43.806 42.059 0.023 0.000 1.253 143 L HN 0.487 nan 8.230 nan 0.000 0.406 144 V N -0.101 119.857 119.914 0.074 0.000 3.003 144 V HA 0.622 4.741 4.120 -0.003 0.000 0.305 144 V C 0.409 176.530 176.094 0.045 0.000 1.078 144 V CA -0.154 62.175 62.300 0.048 0.000 1.083 144 V CB 1.477 33.364 31.823 0.107 0.000 1.039 144 V HN 0.763 nan 8.190 nan 0.000 0.481 145 S N 2.602 118.315 115.700 0.021 0.000 2.541 145 S HA 0.766 5.234 4.470 -0.003 0.000 0.283 145 S C 0.551 175.202 174.600 0.085 0.000 1.196 145 S CA 0.387 58.606 58.200 0.033 0.000 1.062 145 S CB 0.814 64.016 63.200 0.003 0.000 1.009 145 S HN 2.131 nan 8.310 nan 0.000 0.502 146 G N 2.758 111.592 108.800 0.057 0.000 2.601 146 G HA2 -0.226 3.732 3.960 -0.003 0.000 0.252 146 G HA3 -0.226 3.732 3.960 -0.003 0.000 0.252 146 G C -0.365 174.562 174.900 0.044 0.000 1.294 146 G CA 0.390 45.521 45.100 0.052 0.000 0.912 146 G HN 0.874 nan 8.290 nan 0.000 0.574 147 D N -1.213 119.196 120.400 0.015 0.000 2.540 147 D HA 0.222 4.860 4.640 -0.003 0.000 0.229 147 D C 0.995 177.268 176.300 -0.044 0.000 1.250 147 D CA 0.593 54.556 54.000 -0.062 0.000 0.817 147 D CB 0.194 40.897 40.800 -0.163 0.000 1.060 147 D HN 0.629 nan 8.370 nan 0.000 0.508 148 E N -0.215 119.989 120.200 0.006 0.000 2.451 148 E HA 0.198 4.547 4.350 -0.003 0.000 0.194 148 E C -0.659 175.702 176.600 -0.397 0.000 1.027 148 E CA -0.142 56.153 56.400 -0.174 0.000 0.914 148 E CB 0.312 29.883 29.700 -0.215 0.000 1.054 148 E HN 0.318 nan 8.360 nan 0.000 0.461 152 D N 4.966 125.412 120.400 0.076 0.000 2.084 152 D HA -0.099 4.539 4.640 -0.003 0.000 0.196 152 D C -0.097 176.329 176.300 0.211 0.000 0.985 152 D CA 2.203 56.278 54.000 0.124 0.000 0.826 152 D CB 0.336 41.227 40.800 0.151 0.000 0.978 152 D HN 0.460 nan 8.370 nan 0.000 0.456 153 Y N -2.311 118.069 120.300 0.132 0.000 2.597 153 Y HA 0.600 5.148 4.550 -0.003 0.000 0.340 153 Y C -1.572 174.432 175.900 0.174 0.000 1.097 153 Y CA -1.623 56.573 58.100 0.159 0.000 1.037 153 Y CB 1.201 39.750 38.460 0.148 0.000 1.305 153 Y HN -0.158 nan 8.280 nan 0.000 0.463 154 V N 4.063 124.254 119.914 0.463 0.000 2.817 154 V HA 0.767 4.886 4.120 -0.003 0.000 0.303 154 V C -2.276 174.062 176.094 0.406 0.000 1.151 154 V CA -0.567 61.915 62.300 0.303 0.000 0.929 154 V CB 1.736 33.646 31.823 0.145 0.000 1.030 154 V HN 1.237 nan 8.190 nan 0.000 0.427 155 Y N 4.107 124.493 120.300 0.143 0.000 2.571 155 Y HA 0.942 5.491 4.550 -0.003 0.000 0.341 155 Y C -0.513 175.373 175.900 -0.024 0.000 1.076 155 Y CA -0.726 57.411 58.100 0.062 0.000 1.029 155 Y CB 1.380 39.897 38.460 0.095 0.000 1.308 155 Y HN 0.971 nan 8.280 nan 0.000 0.461 156 A N 2.811 125.654 122.820 0.038 0.000 2.305 156 A HA 0.703 5.022 4.320 -0.003 0.000 0.322 156 A C -0.909 176.741 177.584 0.109 0.000 1.187 156 A CA -0.639 51.344 52.037 -0.089 0.000 0.825 156 A CB 1.347 20.268 19.000 -0.132 0.000 1.164 156 A HN 0.838 nan 8.150 nan 0.000 0.498 157 Q N 1.508 121.351 119.800 0.071 0.000 2.289 157 Q HA 0.585 4.924 4.340 -0.003 0.000 0.270 157 Q C -2.213 173.911 176.000 0.208 0.000 1.038 157 Q CA -0.621 55.280 55.803 0.164 0.000 0.812 157 Q CB 1.888 30.764 28.738 0.229 0.000 1.300 157 Q HN 0.717 nan 8.270 nan 0.000 0.427 158 L N 3.282 124.584 121.223 0.132 0.000 2.313 158 L HA 0.977 5.316 4.340 -0.003 0.000 0.283 158 L C -1.590 175.254 176.870 -0.043 0.000 1.013 158 L CA -0.007 54.880 54.840 0.078 0.000 0.816 158 L CB 1.576 43.554 42.059 -0.134 0.000 1.236 158 L HN 0.753 nan 8.230 nan 0.000 0.419 159 A N 2.375 125.143 122.820 -0.085 0.000 2.608 159 A HA 0.531 4.850 4.320 -0.003 0.000 0.292 159 A C 0.107 177.560 177.584 -0.218 0.000 1.066 159 A CA 0.096 51.904 52.037 -0.383 0.000 0.676 159 A CB 1.132 19.971 19.000 -0.268 0.000 1.277 159 A HN 0.845 nan 8.150 nan 0.000 0.413 160 S N -0.058 115.413 115.700 -0.382 0.000 2.575 160 S HA 0.437 4.906 4.470 -0.003 0.000 0.215 160 S C 0.277 175.006 174.600 0.215 0.000 0.966 160 S CA 0.199 58.438 58.200 0.064 0.000 0.911 160 S CB -0.698 62.620 63.200 0.198 0.000 0.780 160 S HN 0.543 nan 8.310 nan 0.000 0.514 161 L N 0.489 121.707 121.223 -0.008 0.000 2.333 161 L HA 0.613 4.951 4.340 -0.003 0.000 0.263 161 L C -0.982 175.549 176.870 -0.564 0.000 1.014 161 L CA -1.189 53.525 54.840 -0.209 0.000 0.820 161 L CB 1.723 43.629 42.059 -0.255 0.000 1.352 161 L HN 0.154 nan 8.230 nan 0.000 0.421 162 F N 1.785 121.197 119.950 -0.898 0.000 2.411 162 F HA 0.209 4.735 4.527 -0.003 0.000 0.355 162 F C 0.944 176.474 175.800 -0.451 0.000 1.117 162 F CA 0.035 57.587 58.000 -0.747 0.000 1.139 162 F CB 0.701 39.261 39.000 -0.732 0.000 1.120 162 F HN 0.595 nan 8.300 nan 0.000 0.493 163 Q N 4.582 123.822 119.800 -0.933 0.000 2.416 163 Q HA -0.181 4.158 4.340 -0.003 0.000 0.319 163 Q C -2.236 173.350 176.000 -0.691 0.000 1.318 163 Q CA -0.190 55.033 55.803 -0.967 0.000 0.915 163 Q CB -0.946 27.215 28.738 -0.962 0.000 1.184 163 Q HN 0.349 nan 8.270 nan 0.000 0.444 164 P HA 0.021 nan 4.420 nan 0.000 0.271 164 P C -1.215 175.661 177.300 -0.706 0.000 1.216 164 P CA 0.368 62.884 63.100 -0.974 0.000 0.776 164 P CB 0.358 31.101 31.700 -1.595 0.000 0.881 165 Y N 3.639 123.600 120.300 -0.565 0.000 2.433 165 Y HA 0.418 4.967 4.550 -0.003 0.000 0.337 165 Y C -2.412 173.557 175.900 0.114 0.000 1.026 165 Y CA -2.311 55.630 58.100 -0.264 0.000 1.037 165 Y CB 1.909 40.089 38.460 -0.467 0.000 1.245 165 Y HN 0.297 nan 8.280 nan 0.000 0.443 166 P HA 0.284 nan 4.420 nan 0.000 0.280 166 P C -2.390 174.708 177.300 -0.337 0.000 1.244 166 P CA -1.634 60.858 63.100 -1.014 0.000 0.784 166 P CB 1.005 32.227 31.700 -0.797 0.000 0.913 167 P HA -0.180 nan 4.420 nan 0.000 0.218 167 P C 1.143 178.417 177.300 -0.042 0.000 1.148 167 P CA 1.368 64.357 63.100 -0.185 0.000 0.822 167 P CB -0.250 31.293 31.700 -0.262 0.000 0.784 168 A N 0.071 122.817 122.820 -0.122 0.000 2.076 168 A HA -0.192 4.126 4.320 -0.003 0.000 0.220 168 A C 1.865 179.425 177.584 -0.039 0.000 1.160 168 A CA 1.643 53.635 52.037 -0.075 0.000 0.653 168 A CB -1.313 17.621 19.000 -0.111 0.000 0.801 168 A HN 0.151 nan 8.150 nan 0.000 0.455 169 N N -1.259 117.419 118.700 -0.036 0.000 2.461 169 N HA 0.140 4.879 4.740 -0.003 0.000 0.188 169 N C -0.854 174.501 175.510 -0.259 0.000 1.134 169 N CA 0.374 53.330 53.050 -0.155 0.000 0.878 169 N CB -0.100 38.227 38.487 -0.266 0.000 0.972 169 N HN 0.413 nan 8.380 nan 0.000 0.456 170 F N 0.489 120.379 119.950 -0.100 0.000 2.449 170 F HA 0.352 4.877 4.527 -0.003 0.000 0.342 170 F C -1.430 174.339 175.800 -0.050 0.000 1.127 170 F CA -2.336 55.617 58.000 -0.078 0.000 0.975 170 F CB 2.086 41.019 39.000 -0.112 0.000 1.146 170 F HN -0.159 nan 8.300 nan 0.000 0.444 171 P HA -0.119 nan 4.420 nan 0.000 0.225 171 P C 0.714 178.106 177.300 0.154 0.000 1.148 171 P CA 1.103 64.288 63.100 0.142 0.000 0.779 171 P CB 0.300 32.077 31.700 0.128 0.000 0.780 172 E N -0.630 119.629 120.200 0.098 0.000 2.338 172 E HA -0.017 4.331 4.350 -0.003 0.000 0.197 172 E C 0.436 176.710 176.600 -0.544 0.000 1.007 172 E CA 0.321 56.637 56.400 -0.140 0.000 0.849 172 E CB -0.437 29.247 29.700 -0.027 0.000 0.774 172 E HN 0.078 nan 8.360 nan 0.000 0.506 173 V N 2.682 122.443 119.914 -0.255 0.000 2.408 173 V HA 0.093 4.211 4.120 -0.003 0.000 0.267 173 V C -0.146 175.889 176.094 -0.098 0.000 1.047 173 V CA -0.266 61.879 62.300 -0.258 0.000 0.937 173 V CB -0.152 31.608 31.823 -0.105 0.000 0.999 173 V HN -0.020 nan 8.190 nan 0.000 0.472 177 K N 3.908 124.384 120.400 0.125 0.000 2.535 177 K HA 0.641 4.959 4.320 -0.003 0.000 0.253 177 K C 0.091 176.776 176.600 0.142 0.000 0.953 177 K CA -0.102 56.250 56.287 0.109 0.000 0.863 177 K CB 1.977 34.538 32.500 0.102 0.000 1.111 177 K HN 0.822 nan 8.250 nan 0.000 0.431 178 G N 0.985 109.857 108.800 0.120 0.000 2.498 178 G HA2 0.706 4.664 3.960 -0.003 0.000 0.312 178 G HA3 0.706 4.664 3.960 -0.003 0.000 0.312 178 G C -0.019 174.991 174.900 0.183 0.000 1.230 178 G CA -0.305 44.898 45.100 0.172 0.000 0.968 178 G HN 0.718 nan 8.290 nan 0.000 0.481 182 L N 0.787 122.068 121.223 0.096 0.000 2.145 182 L HA 0.361 4.700 4.340 -0.003 0.000 0.201 182 L C 0.792 177.710 176.870 0.080 0.000 1.075 182 L CA 2.249 57.129 54.840 0.067 0.000 0.773 182 L CB 0.111 42.184 42.059 0.023 0.000 0.936 182 L HN 0.224 nan 8.230 nan 0.000 0.451 183 G N -1.949 106.861 108.800 0.017 0.000 2.570 183 G HA2 0.439 4.398 3.960 -0.003 0.000 0.310 183 G HA3 0.439 4.398 3.960 -0.003 0.000 0.310 183 G C -1.349 173.479 174.900 -0.120 0.000 1.266 183 G CA 0.115 45.206 45.100 -0.015 0.000 0.825 183 G HN 0.230 nan 8.290 nan 0.000 0.483 184 T N -1.350 113.125 114.554 -0.132 0.000 2.794 184 T HA 0.732 5.080 4.350 -0.003 0.000 0.280 184 T C -0.919 173.696 174.700 -0.142 0.000 0.987 184 T CA -0.489 61.575 62.100 -0.061 0.000 0.993 184 T CB 1.105 69.978 68.868 0.009 0.000 0.939 184 T HN 0.253 nan 8.240 nan 0.000 0.449 185 F N 2.480 122.475 119.950 0.075 0.000 2.399 185 F HA 0.405 4.931 4.527 -0.003 0.000 0.328 185 F C 1.152 176.990 175.800 0.064 0.000 1.084 185 F CA -0.844 57.203 58.000 0.078 0.000 1.053 185 F CB 1.119 40.167 39.000 0.079 0.000 1.209 185 F HN 0.730 nan 8.300 nan 0.000 0.502 186 D N 0.123 120.691 120.400 0.280 0.000 2.414 186 D HA 0.036 4.675 4.640 -0.003 0.000 0.251 186 D C 0.877 177.274 176.300 0.160 0.000 1.252 186 D CA -0.276 53.841 54.000 0.195 0.000 0.999 186 D CB 0.509 41.426 40.800 0.196 0.000 1.093 186 D HN 0.417 nan 8.370 nan 0.000 0.515 187 S N -0.902 114.836 115.700 0.064 0.000 2.387 187 S HA -0.150 4.319 4.470 -0.003 0.000 0.230 187 S C 1.334 175.781 174.600 -0.257 0.000 1.035 187 S CA 1.068 59.177 58.200 -0.153 0.000 1.014 187 S CB -0.478 62.521 63.200 -0.335 0.000 0.836 187 S HN 0.496 nan 8.310 nan 0.000 0.466 188 F N 0.635 120.629 119.950 0.073 0.000 2.693 188 F HA 0.363 4.888 4.527 -0.003 0.000 0.303 188 F C 0.932 176.778 175.800 0.077 0.000 1.097 188 F CA -0.422 57.615 58.000 0.063 0.000 1.330 188 F CB -0.240 38.800 39.000 0.065 0.000 1.067 188 F HN -0.114 nan 8.300 nan 0.000 0.565 189 R N 0.090 120.729 120.500 0.231 0.000 3.516 189 R HA -0.251 4.088 4.340 -0.003 0.000 0.271 189 R C 1.082 177.560 176.300 0.298 0.000 1.098 189 R CA 0.361 56.609 56.100 0.246 0.000 0.732 189 R CB -1.727 28.572 30.300 -0.003 0.000 1.152 189 R HN 0.396 nan 8.270 nan 0.000 0.455 190 R N -0.164 120.516 120.500 0.300 0.000 2.210 190 R HA 0.001 4.339 4.340 -0.003 0.000 0.203 190 R C 0.876 177.304 176.300 0.213 0.000 1.010 190 R CA 1.463 57.706 56.100 0.239 0.000 1.008 190 R CB 0.479 30.894 30.300 0.193 0.000 0.923 190 R HN 0.427 nan 8.270 nan 0.000 0.469 191 T N -3.567 111.129 114.554 0.237 0.000 2.906 191 T HA 0.474 4.823 4.350 -0.003 0.000 0.295 191 T C -1.007 173.770 174.700 0.127 0.000 1.061 191 T CA -0.959 61.236 62.100 0.158 0.000 1.000 191 T CB 2.147 71.072 68.868 0.095 0.000 1.103 191 T HN 0.038 nan 8.240 nan 0.000 0.486 192 C N 2.873 122.175 119.300 0.004 0.000 2.432 192 C HA 0.740 5.199 4.460 -0.003 0.000 0.334 192 C C -0.301 174.653 174.990 -0.061 0.000 1.155 192 C CA -0.097 58.791 59.018 -0.217 0.000 1.335 192 C CB 0.037 27.570 27.740 -0.345 0.000 1.964 192 C HN 1.063 nan 8.230 nan 0.000 0.444 193 T N 6.763 121.238 114.554 -0.133 0.000 2.758 193 T HA 0.680 5.028 4.350 -0.003 0.000 0.285 193 T C -0.666 173.951 174.700 -0.139 0.000 0.981 193 T CA -0.069 61.903 62.100 -0.214 0.000 0.965 193 T CB 0.383 69.156 68.868 -0.158 0.000 0.927 193 T HN 0.593 nan 8.240 nan 0.000 0.448 194 F N 0.260 120.161 119.950 -0.081 0.000 2.588 194 F HA 0.864 5.389 4.527 -0.003 0.000 0.314 194 F C -0.630 175.158 175.800 -0.019 0.000 1.069 194 F CA -1.397 56.569 58.000 -0.056 0.000 0.931 194 F CB 1.624 40.588 39.000 -0.059 0.000 1.260 194 F HN 0.291 nan 8.300 nan 0.000 0.465 195 D N 2.772 123.299 120.400 0.211 0.000 2.445 195 D HA 0.309 4.947 4.640 -0.003 0.000 0.236 195 D C -1.363 175.035 176.300 0.162 0.000 1.315 195 D CA -0.097 53.996 54.000 0.155 0.000 0.924 195 D CB 0.971 41.807 40.800 0.062 0.000 1.447 195 D HN 0.784 nan 8.370 nan 0.000 0.532 196 I N -0.235 120.453 120.570 0.197 0.000 2.693 196 I HA 0.848 5.016 4.170 -0.003 0.000 0.303 196 I C -0.270 175.931 176.117 0.140 0.000 1.025 196 I CA -0.627 60.768 61.300 0.158 0.000 1.086 196 I CB 2.345 40.439 38.000 0.157 0.000 1.268 196 I HN 0.154 nan 8.210 nan 0.000 0.440 197 T N 1.115 115.744 114.554 0.125 0.000 2.906 197 T HA 0.615 4.964 4.350 -0.003 0.000 0.295 197 T C -1.301 173.495 174.700 0.160 0.000 1.075 197 T CA -0.736 61.426 62.100 0.104 0.000 1.005 197 T CB 1.820 70.735 68.868 0.079 0.000 1.136 197 T HN 0.772 nan 8.240 nan 0.000 0.498 198 Y N 0.722 121.006 120.300 -0.028 0.000 2.470 198 Y HA 0.576 5.125 4.550 -0.002 0.000 0.341 198 Y C -1.894 173.980 175.900 -0.044 0.000 1.021 198 Y CA -0.796 57.289 58.100 -0.024 0.000 1.025 198 Y CB 2.180 40.623 38.460 -0.028 0.000 1.266 198 Y HN 0.851 nan 8.280 nan 0.000 0.448 199 D N 5.593 125.667 120.400 -0.543 0.000 2.411 199 D HA 0.337 4.976 4.640 -0.003 0.000 0.239 199 D C -1.296 174.704 176.300 -0.500 0.000 1.307 199 D CA -0.263 53.511 54.000 -0.376 0.000 0.930 199 D CB 0.442 41.143 40.800 -0.165 0.000 1.395 199 D HN 0.559 nan 8.370 nan 0.000 0.536 200 R N 0.552 120.712 120.500 -0.567 0.000 2.831 200 R HA 0.725 5.064 4.340 -0.003 0.000 0.266 200 R C -0.335 175.861 176.300 -0.173 0.000 1.051 200 R CA -0.767 55.096 56.100 -0.396 0.000 0.943 200 R CB 1.281 31.272 30.300 -0.515 0.000 1.228 200 R HN 0.414 nan 8.270 nan 0.000 0.467 201 S N -1.292 114.341 115.700 -0.112 0.000 2.851 201 S HA 0.453 4.922 4.470 -0.003 0.000 0.313 201 S C -0.889 173.679 174.600 -0.054 0.000 1.163 201 S CA -0.564 57.596 58.200 -0.067 0.000 0.850 201 S CB 1.470 64.621 63.200 -0.081 0.000 1.245 201 S HN 0.547 nan 8.310 nan 0.000 0.558 202 D N 0.137 120.510 120.400 -0.044 0.000 2.772 202 D HA -0.109 4.529 4.640 -0.003 0.000 0.233 202 D C -0.690 175.586 176.300 -0.040 0.000 1.143 202 D CA 0.815 54.791 54.000 -0.040 0.000 0.700 202 D CB -1.762 39.018 40.800 -0.032 0.000 1.076 202 D HN 0.555 nan 8.370 nan 0.000 0.430 203 L N -0.077 121.120 121.223 -0.043 0.000 2.325 203 L HA 0.440 4.779 4.340 -0.003 0.000 0.279 203 L C 0.730 177.645 176.870 0.076 0.000 1.054 203 L CA -0.359 54.419 54.840 -0.104 0.000 0.804 203 L CB 1.621 43.500 42.059 -0.301 0.000 1.200 203 L HN -0.184 nan 8.230 nan 0.000 0.436 204 S N 2.604 118.396 115.700 0.154 0.000 2.473 204 S HA 0.840 5.308 4.470 -0.003 0.000 0.307 204 S C -0.857 173.999 174.600 0.426 0.000 1.094 204 S CA -0.519 57.796 58.200 0.192 0.000 1.070 204 S CB 1.343 64.634 63.200 0.153 0.000 1.019 204 S HN 0.454 nan 8.310 nan 0.000 0.480 205 F N -0.835 119.320 119.950 0.342 0.000 2.719 205 F HA 0.630 5.155 4.527 -0.003 0.000 0.309 205 F C 0.743 176.681 175.800 0.230 0.000 1.138 205 F CA -1.029 57.148 58.000 0.296 0.000 0.943 205 F CB 0.963 40.152 39.000 0.316 0.000 1.304 205 F HN 0.416 nan 8.300 nan 0.000 0.445 206 S N -0.036 115.930 115.700 0.444 0.000 2.356 206 S HA 0.202 4.671 4.470 -0.003 0.000 0.219 206 S C 0.094 174.933 174.600 0.398 0.000 1.036 206 S CA 1.017 59.411 58.200 0.324 0.000 0.965 206 S CB -0.162 63.174 63.200 0.227 0.000 0.864 206 S HN 0.688 nan 8.310 nan 0.000 0.471 207 Q N 0.159 120.177 119.800 0.363 0.000 2.372 207 Q HA 0.586 4.925 4.340 -0.003 0.000 0.273 207 Q C -1.998 173.863 176.000 -0.231 0.000 1.078 207 Q CA -0.646 55.193 55.803 0.060 0.000 0.806 207 Q CB 2.318 30.998 28.738 -0.097 0.000 1.332 207 Q HN 0.338 nan 8.270 nan 0.000 0.435 208 L N 2.288 123.153 121.223 -0.597 0.000 2.322 208 L HA 0.509 4.848 4.340 -0.003 0.000 0.281 208 L C -1.837 174.702 176.870 -0.552 0.000 1.014 208 L CA -0.283 54.132 54.840 -0.709 0.000 0.815 208 L CB 0.813 42.236 42.059 -1.060 0.000 1.247 208 L HN 0.508 nan 8.230 nan 0.000 0.421 209 Y N 5.046 125.294 120.300 -0.087 0.000 2.377 209 Y HA 0.589 5.137 4.550 -0.003 0.000 0.339 209 Y C -0.821 175.118 175.900 0.065 0.000 1.011 209 Y CA -0.483 57.622 58.100 0.008 0.000 1.093 209 Y CB 1.771 40.259 38.460 0.046 0.000 1.201 209 Y HN 0.472 nan 8.280 nan 0.000 0.455 210 F N 4.594 124.524 119.950 -0.033 0.000 2.612 210 F HA 0.525 5.051 4.527 -0.002 0.000 0.332 210 F C -1.365 174.330 175.800 -0.174 0.000 1.167 210 F CA -1.121 56.810 58.000 -0.115 0.000 0.970 210 F CB 0.696 39.594 39.000 -0.170 0.000 1.234 210 F HN 0.578 nan 8.300 nan 0.000 0.453 211 N N 5.656 124.080 118.700 -0.460 0.000 2.610 211 N HA 0.521 5.259 4.740 -0.003 0.000 0.264 211 N C -1.770 173.264 175.510 -0.792 0.000 1.348 211 N CA -0.664 51.964 53.050 -0.703 0.000 0.819 211 N CB 2.945 40.877 38.487 -0.925 0.000 1.521 211 N HN 0.399 nan 8.380 nan 0.000 0.497 212 L N 1.145 121.882 121.223 -0.809 0.000 2.309 212 L HA 0.555 4.894 4.340 -0.003 0.000 0.282 212 L C -0.996 175.312 176.870 -0.937 0.000 1.036 212 L CA -0.609 53.801 54.840 -0.716 0.000 0.806 212 L CB 0.627 42.389 42.059 -0.495 0.000 1.220 212 L HN 0.377 nan 8.230 nan 0.000 0.429 213 F N 3.456 123.025 119.950 -0.635 0.000 2.467 213 F HA 0.605 5.131 4.527 -0.003 0.000 0.336 213 F C 0.045 175.672 175.800 -0.288 0.000 1.123 213 F CA -0.371 57.330 58.000 -0.499 0.000 0.964 213 F CB 1.507 40.068 39.000 -0.733 0.000 1.136 213 F HN 0.172 nan 8.300 nan 0.000 0.447 214 I N 2.603 123.014 120.570 -0.265 0.000 2.730 214 I HA 0.400 4.568 4.170 -0.003 0.000 0.298 214 I C -1.056 174.483 176.117 -0.963 0.000 1.089 214 I CA -0.834 60.073 61.300 -0.655 0.000 1.041 214 I CB 2.549 40.076 38.000 -0.787 0.000 1.235 214 I HN 0.490 nan 8.210 nan 0.000 0.423 215 N N 5.152 123.181 118.700 -1.117 0.000 2.310 215 N HA 0.622 5.361 4.740 -0.003 0.000 0.292 215 N C -1.803 173.490 175.510 -0.362 0.000 1.049 215 N CA -0.461 52.172 53.050 -0.694 0.000 0.849 215 N CB 1.612 39.793 38.487 -0.510 0.000 1.532 215 N HN 0.457 nan 8.380 nan 0.000 0.479 216 L N 1.599 122.718 121.223 -0.173 0.000 2.325 216 L HA 0.894 5.233 4.340 -0.003 0.000 0.278 216 L C -0.015 177.016 176.870 0.268 0.000 1.023 216 L CA -1.225 53.664 54.840 0.082 0.000 0.811 216 L CB 1.773 43.894 42.059 0.104 0.000 1.249 216 L HN 0.585 nan 8.230 nan 0.000 0.431 217 A N 1.491 124.496 122.820 0.310 0.000 2.342 217 A HA 0.961 5.279 4.320 -0.003 0.000 0.323 217 A C -0.055 177.648 177.584 0.199 0.000 1.125 217 A CA -0.007 52.173 52.037 0.240 0.000 0.785 217 A CB 1.622 20.683 19.000 0.100 0.000 1.221 217 A HN 0.853 nan 8.150 nan 0.000 0.463 218 G N -0.297 108.394 108.800 -0.182 0.000 2.570 218 G HA2 0.453 4.412 3.960 -0.003 0.000 0.310 218 G HA3 0.453 4.412 3.960 -0.003 0.000 0.310 218 G C -0.736 173.697 174.900 -0.779 0.000 1.266 218 G CA -0.242 44.387 45.100 -0.785 0.000 0.825 218 G HN 0.412 nan 8.290 nan 0.000 0.483 219 Q N -0.581 118.670 119.800 -0.915 0.000 2.246 219 Q HA 0.308 4.647 4.340 -0.003 0.000 0.222 219 Q C 0.563 176.341 176.000 -0.370 0.000 0.851 219 Q CA 0.458 55.979 55.803 -0.471 0.000 0.945 219 Q CB 1.093 29.643 28.738 -0.312 0.000 1.122 219 Q HN 0.318 nan 8.270 nan 0.000 0.508 220 K N 0.040 120.132 120.400 -0.514 0.000 2.307 220 K HA 0.396 4.715 4.320 -0.003 0.000 0.239 220 K C 0.901 177.688 176.600 0.312 0.000 1.083 220 K CA -0.751 55.525 56.287 -0.018 0.000 0.913 220 K CB 1.212 33.810 32.500 0.163 0.000 1.322 220 K HN -0.210 nan 8.250 nan 0.000 0.514 221 R N 1.174 121.899 120.500 0.375 0.000 2.225 221 R HA 0.040 4.378 4.340 -0.003 0.000 0.194 221 R C -0.061 176.456 176.300 0.362 0.000 0.957 221 R CA 0.838 57.155 56.100 0.363 0.000 1.042 221 R CB 0.729 31.153 30.300 0.206 0.000 1.004 221 R HN 0.827 nan 8.270 nan 0.000 0.509 222 E N -0.490 119.909 120.200 0.331 0.000 2.433 222 E HA 0.352 4.700 4.350 -0.003 0.000 0.273 222 E C -1.359 175.208 176.600 -0.056 0.000 0.950 222 E CA -0.947 55.494 56.400 0.068 0.000 0.796 222 E CB 1.794 31.511 29.700 0.028 0.000 1.330 222 E HN -0.061 nan 8.360 nan 0.000 0.455 223 N N 0.474 118.975 118.700 -0.333 0.000 2.405 223 N HA 0.151 4.889 4.740 -0.003 0.000 0.274 223 N C -1.437 173.902 175.510 -0.285 0.000 1.170 223 N CA -0.646 52.169 53.050 -0.392 0.000 0.848 223 N CB 2.473 40.419 38.487 -0.900 0.000 1.629 223 N HN 0.522 nan 8.380 nan 0.000 0.481 224 R N 3.097 123.490 120.500 -0.178 0.000 2.242 224 R HA 0.286 4.624 4.340 -0.003 0.000 0.334 224 R C -1.096 175.106 176.300 -0.164 0.000 1.071 224 R CA -0.235 55.775 56.100 -0.151 0.000 0.922 224 R CB 0.243 30.493 30.300 -0.084 0.000 1.023 224 R HN 0.232 nan 8.270 nan 0.000 0.458 225 V N 6.001 125.785 119.914 -0.216 0.000 2.427 225 V HA 0.428 4.547 4.120 -0.003 0.000 0.286 225 V C 0.317 176.331 176.094 -0.133 0.000 1.034 225 V CA -0.585 61.600 62.300 -0.191 0.000 0.893 225 V CB 1.557 33.178 31.823 -0.336 0.000 0.982 225 V HN 0.748 nan 8.190 nan 0.000 0.452 226 R N 3.514 123.971 120.500 -0.072 0.000 2.562 226 R HA 0.708 5.047 4.340 -0.003 0.000 0.298 226 R C -1.513 174.768 176.300 -0.031 0.000 0.961 226 R CA -0.888 55.179 56.100 -0.054 0.000 0.881 226 R CB 2.130 32.405 30.300 -0.041 0.000 1.159 226 R HN 0.510 nan 8.270 nan 0.000 0.450 227 L N 2.997 124.196 121.223 -0.040 0.000 2.415 227 L HA 0.393 4.731 4.340 -0.003 0.000 0.268 227 L C -0.661 176.151 176.870 -0.095 0.000 0.984 227 L CA -0.368 54.457 54.840 -0.026 0.000 0.853 227 L CB 1.343 43.397 42.059 -0.008 0.000 1.215 227 L HN 0.493 nan 8.230 nan 0.000 0.419 228 R N 5.296 125.724 120.500 -0.120 0.000 2.298 228 R HA 0.484 4.823 4.340 -0.003 0.000 0.310 228 R C -1.002 175.138 176.300 -0.268 0.000 1.068 228 R CA -0.496 55.479 56.100 -0.209 0.000 0.957 228 R CB 0.589 30.784 30.300 -0.175 0.000 1.003 228 R HN 0.568 nan 8.270 nan 0.000 0.454 229 I N 4.529 124.821 120.570 -0.464 0.000 2.330 229 I HA 0.184 4.352 4.170 -0.003 0.000 0.289 229 I C -0.278 175.668 176.117 -0.284 0.000 1.001 229 I CA -0.702 60.360 61.300 -0.397 0.000 1.193 229 I CB 1.279 38.896 38.000 -0.638 0.000 1.345 229 I HN 0.599 nan 8.210 nan 0.000 0.461 230 D N 5.294 125.612 120.400 -0.136 0.000 2.339 230 D HA 0.080 4.719 4.640 -0.003 0.000 0.245 230 D C 1.361 177.681 176.300 0.034 0.000 1.115 230 D CA -0.207 53.757 54.000 -0.060 0.000 0.917 230 D CB 1.243 42.008 40.800 -0.058 0.000 1.192 230 D HN 0.487 nan 8.370 nan 0.000 0.428 231 K N 0.711 121.150 120.400 0.064 0.000 2.280 231 K HA -0.182 4.137 4.320 -0.003 0.000 0.202 231 K C 0.726 177.428 176.600 0.170 0.000 1.047 231 K CA 1.297 57.660 56.287 0.127 0.000 0.942 231 K CB 0.051 32.616 32.500 0.109 0.000 0.739 231 K HN 0.160 nan 8.250 nan 0.000 0.457 232 E N 1.353 121.641 120.200 0.147 0.000 2.347 232 E HA 0.030 4.379 4.350 -0.003 0.000 0.196 232 E C -0.111 176.664 176.600 0.291 0.000 1.008 232 E CA 0.314 56.830 56.400 0.194 0.000 0.852 232 E CB 0.196 29.984 29.700 0.146 0.000 0.783 232 E HN 0.219 nan 8.360 nan 0.000 0.505 233 S N 0.716 116.568 115.700 0.252 0.000 2.549 233 S HA 0.281 4.749 4.470 -0.003 0.000 0.283 233 S C -0.388 174.458 174.600 0.410 0.000 1.320 233 S CA -0.265 58.099 58.200 0.273 0.000 1.058 233 S CB 0.076 63.409 63.200 0.221 0.000 0.882 233 S HN 0.304 nan 8.310 nan 0.000 0.498 234 Y N 0.277 120.749 120.300 0.287 0.000 2.656 234 Y HA 0.768 5.317 4.550 -0.003 0.000 0.334 234 Y C -1.726 174.394 175.900 0.367 0.000 1.179 234 Y CA -1.878 56.421 58.100 0.332 0.000 1.050 234 Y CB 0.986 39.611 38.460 0.274 0.000 1.308 234 Y HN 0.481 nan 8.280 nan 0.000 0.456 235 F N 1.344 121.497 119.950 0.339 0.000 2.574 235 F HA 0.670 5.196 4.527 -0.002 0.000 0.313 235 F C -1.588 174.373 175.800 0.267 0.000 1.130 235 F CA -0.391 57.709 58.000 0.167 0.000 0.936 235 F CB 1.964 41.082 39.000 0.197 0.000 1.219 235 F HN 0.721 nan 8.300 nan 0.000 0.445 236 E N 5.590 125.444 120.200 -0.576 0.000 2.293 236 E HA 0.580 4.929 4.350 -0.003 0.000 0.270 236 E C -1.998 174.125 176.600 -0.793 0.000 0.879 236 E CA -1.174 54.946 56.400 -0.467 0.000 0.756 236 E CB 3.129 32.770 29.700 -0.099 0.000 1.208 236 E HN 0.529 nan 8.360 nan 0.000 0.428 237 L N 2.964 123.765 121.223 -0.703 0.000 2.409 237 L HA 0.458 4.796 4.340 -0.003 0.000 0.272 237 L C -1.983 174.572 176.870 -0.525 0.000 0.980 237 L CA -0.488 54.047 54.840 -0.509 0.000 0.826 237 L CB 0.849 42.618 42.059 -0.483 0.000 1.268 237 L HN 0.460 nan 8.230 nan 0.000 0.407 238 Y N 2.252 122.512 120.300 -0.068 0.000 2.409 238 Y HA 0.502 5.051 4.550 -0.002 0.000 0.339 238 Y C 0.087 176.013 175.900 0.043 0.000 1.033 238 Y CA -0.616 57.468 58.100 -0.027 0.000 1.094 238 Y CB 1.671 40.101 38.460 -0.050 0.000 1.210 238 Y HN 0.500 nan 8.280 nan 0.000 0.456 239 E N 2.794 123.056 120.200 0.103 0.000 2.194 239 E HA 0.169 4.518 4.350 -0.003 0.000 0.284 239 E C -0.935 175.634 176.600 -0.051 0.000 1.035 239 E CA -0.569 55.774 56.400 -0.096 0.000 0.836 239 E CB 0.798 30.418 29.700 -0.133 0.000 1.070 239 E HN 0.558 nan 8.360 nan 0.000 0.401 240 Q N 1.563 121.296 119.800 -0.113 0.000 2.314 240 Q HA 0.261 4.599 4.340 -0.003 0.000 0.258 240 Q C 0.171 176.117 176.000 -0.090 0.000 0.954 240 Q CA -0.387 55.366 55.803 -0.083 0.000 0.890 240 Q CB 1.113 29.795 28.738 -0.093 0.000 1.210 240 Q HN 0.657 nan 8.270 nan 0.000 0.410 241 S N 1.554 117.214 115.700 -0.065 0.000 2.546 241 S HA 0.310 4.779 4.470 -0.003 0.000 0.290 241 S C 0.457 175.018 174.600 -0.065 0.000 1.290 241 S CA 0.246 58.410 58.200 -0.059 0.000 1.069 241 S CB 0.047 63.218 63.200 -0.048 0.000 0.846 241 S HN 0.635 nan 8.310 nan 0.000 0.495 242 E N 0.000 120.163 120.200 -0.062 0.000 2.725 242 E HA 0.000 4.348 4.350 -0.003 0.000 0.291 242 E CA 0.000 56.365 56.400 -0.057 0.000 0.976 242 E CB 0.000 29.665 29.700 -0.058 0.000 0.812 242 E HN 0.000 nan 8.360 nan 0.000 0.440