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 3nnt_1_A DATA FIRST_RESID -5 DATA SEQUENCE YFQSNAMKTV TVRDLVVGEG APKIIVSLMG KTITDVKSEA LAYREADFDI DATA SEQUENCE LEWRVDHFAN VTTAESVLEA AGAIREIITD KPLLFTFRSA KEGGEQALTT DATA SEQUENCE GQYIDLNRAA VDSGLVDMID LELFTGDDEV KATVGYAHQH NVAVIMSNHD DATA SEQUENCE FHKTPAAEEI VQRLRKMQEL GADIPMIAVM PQTKADVLTL LTATVEMQER DATA SEQUENCE YADRPIITMS MSKTGVISRL AGEVFGSAAT FGAVKKASAP GQISVADLRT DATA SEQUENCE VLTILHQ 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 -5 Y HA 0.000 nan 4.550 nan 0.000 0.201 -5 Y C 0.000 175.613 175.900 -0.478 0.000 1.272 -5 Y CA 0.000 57.957 58.100 -0.239 0.000 1.940 -5 Y CB 0.000 38.418 38.460 -0.070 0.000 1.050 -4 F N 1.391 121.365 119.950 0.040 0.000 2.631 -4 F HA 0.766 5.287 4.527 -0.009 0.000 0.328 -4 F C -0.633 175.204 175.800 0.062 0.000 1.067 -4 F CA -0.794 57.168 58.000 -0.064 0.000 0.969 -4 F CB 2.452 41.433 39.000 -0.031 0.000 1.332 -4 F HN 0.679 nan 8.300 nan 0.000 0.490 -3 Q N 0.160 120.085 119.800 0.208 0.000 2.438 -3 Q HA 0.596 4.937 4.340 0.001 0.000 0.272 -3 Q C -1.874 174.180 176.000 0.090 0.000 0.994 -3 Q CA -0.953 54.941 55.803 0.152 0.000 0.887 -3 Q CB 2.142 30.972 28.738 0.153 0.000 1.432 -3 Q HN 0.554 nan 8.270 nan 0.000 0.392 -2 S N 0.917 116.657 115.700 0.066 0.000 2.571 -2 S HA 0.361 4.832 4.470 0.001 0.000 0.284 -2 S C -0.370 174.244 174.600 0.023 0.000 1.128 -2 S CA -0.421 57.801 58.200 0.036 0.000 0.970 -2 S CB 0.961 64.176 63.200 0.025 0.000 1.039 -2 S HN 0.779 nan 8.310 nan 0.000 0.485 -1 N N 3.853 122.559 118.700 0.010 0.000 2.398 -1 N HA 0.195 4.936 4.740 0.001 0.000 0.188 -1 N C 1.160 176.669 175.510 -0.003 0.000 1.122 -1 N CA 0.602 53.652 53.050 -0.000 0.000 0.866 -1 N CB 0.000 38.481 38.487 -0.011 0.000 0.970 -1 N HN 0.468 nan 8.380 nan 0.000 0.462 0 A N 0.655 123.475 122.820 0.001 0.000 1.843 0 A HA 0.157 4.477 4.320 0.001 0.000 0.213 0 A C 1.694 179.279 177.584 0.002 0.000 1.202 0 A CA 1.126 53.163 52.037 -0.001 0.000 0.607 0 A CB -0.152 18.846 19.000 -0.003 0.000 0.847 0 A HN 0.241 nan 8.150 nan 0.000 0.445 1 M N -1.195 118.408 119.600 0.005 0.000 2.428 1 M HA 0.257 4.738 4.480 0.001 0.000 0.239 1 M C -0.294 176.015 176.300 0.015 0.000 1.121 1 M CA -0.177 55.129 55.300 0.009 0.000 1.019 1 M CB -0.383 32.221 32.600 0.007 0.000 1.485 1 M HN 0.288 nan 8.290 nan 0.000 0.484 2 K N 0.881 121.290 120.400 0.015 0.000 3.393 2 K HA -0.131 4.190 4.320 0.001 0.000 0.272 2 K C -0.180 176.438 176.600 0.030 0.000 1.004 2 K CA 0.971 57.270 56.287 0.021 0.000 0.764 2 K CB -2.483 30.029 32.500 0.020 0.000 1.373 2 K HN 0.626 nan 8.250 nan 0.000 0.458 3 T N -3.607 110.969 114.554 0.038 0.000 2.916 3 T HA 0.802 5.153 4.350 0.001 0.000 0.292 3 T C -0.344 174.402 174.700 0.077 0.000 1.055 3 T CA -0.991 61.138 62.100 0.048 0.000 1.009 3 T CB 2.344 71.236 68.868 0.041 0.000 1.118 3 T HN -0.042 nan 8.240 nan 0.000 0.497 4 V N 1.701 121.667 119.914 0.087 0.000 2.525 4 V HA 0.522 4.643 4.120 0.001 0.000 0.299 4 V C -0.244 175.932 176.094 0.137 0.000 1.034 4 V CA -0.700 61.680 62.300 0.133 0.000 0.863 4 V CB 1.975 33.856 31.823 0.097 0.000 0.999 4 V HN 1.155 nan 8.190 nan 0.000 0.423 5 T N 4.684 119.365 114.554 0.212 0.000 2.756 5 T HA 0.555 4.906 4.350 0.001 0.000 0.290 5 T C -0.313 174.538 174.700 0.251 0.000 0.985 5 T CA -0.328 61.895 62.100 0.203 0.000 0.955 5 T CB 1.270 70.265 68.868 0.211 0.000 0.930 5 T HN 0.357 nan 8.240 nan 0.000 0.451 6 V N 5.858 125.867 119.914 0.158 0.000 2.384 6 V HA 0.535 4.655 4.120 0.001 0.000 0.287 6 V C 0.856 177.019 176.094 0.115 0.000 1.020 6 V CA -0.856 61.525 62.300 0.136 0.000 0.850 6 V CB 0.885 32.747 31.823 0.065 0.000 0.987 6 V HN 0.932 nan 8.190 nan 0.000 0.436 7 R N 2.526 123.104 120.500 0.130 0.000 3.934 7 R HA -0.220 4.121 4.340 0.001 0.000 0.384 7 R C 0.143 176.504 176.300 0.101 0.000 0.241 7 R CA 1.651 57.812 56.100 0.101 0.000 1.241 7 R CB -0.877 29.460 30.300 0.061 0.000 0.999 7 R HN 0.753 nan 8.270 nan 0.000 0.562 8 D N 0.770 121.203 120.400 0.056 0.000 2.369 8 D HA 0.160 4.800 4.640 0.001 0.000 0.211 8 D C -0.056 176.258 176.300 0.023 0.000 1.077 8 D CA 0.026 54.047 54.000 0.035 0.000 0.842 8 D CB 0.062 40.869 40.800 0.012 0.000 0.947 8 D HN 0.015 nan 8.370 nan 0.000 0.509 9 L N 1.601 122.842 121.223 0.031 0.000 2.313 9 L HA 0.177 4.518 4.340 0.001 0.000 0.282 9 L C -0.564 176.324 176.870 0.030 0.000 1.092 9 L CA -0.259 54.590 54.840 0.015 0.000 0.831 9 L CB 1.252 43.317 42.059 0.010 0.000 1.159 9 L HN -0.300 nan 8.230 nan 0.000 0.442 10 V N 6.657 126.578 119.914 0.013 0.000 2.304 10 V HA 0.263 4.384 4.120 0.001 0.000 0.269 10 V C -0.012 176.089 176.094 0.012 0.000 1.036 10 V CA -0.711 61.601 62.300 0.020 0.000 0.840 10 V CB 1.107 32.934 31.823 0.006 0.000 1.036 10 V HN 0.505 nan 8.190 nan 0.000 0.466 11 V N 4.714 124.643 119.914 0.025 0.000 2.455 11 V HA 0.631 4.752 4.120 0.001 0.000 0.273 11 V C 1.298 177.405 176.094 0.022 0.000 1.045 11 V CA 1.077 63.387 62.300 0.017 0.000 0.976 11 V CB 0.481 32.316 31.823 0.021 0.000 0.993 11 V HN 1.140 nan 8.190 nan 0.000 0.475 12 G N 3.887 112.695 108.800 0.014 0.000 2.192 12 G HA2 -0.163 3.798 3.960 0.001 0.000 0.193 12 G HA3 -0.163 3.798 3.960 0.001 0.000 0.193 12 G C 0.045 174.954 174.900 0.015 0.000 0.999 12 G CA 0.138 45.250 45.100 0.020 0.000 0.659 12 G HN 0.750 nan 8.290 nan 0.000 0.503 13 E N 0.228 120.431 120.200 0.005 0.000 2.212 13 E HA 0.543 4.894 4.350 0.001 0.000 0.268 13 E C 1.143 177.733 176.600 -0.017 0.000 0.902 13 E CA 0.209 56.610 56.400 0.002 0.000 0.779 13 E CB 1.268 30.968 29.700 -0.001 0.000 1.172 13 E HN 1.513 nan 8.360 nan 0.000 0.409 14 G N 2.630 111.432 108.800 0.004 0.000 2.582 14 G HA2 -0.302 3.659 3.960 0.001 0.000 0.288 14 G HA3 -0.302 3.659 3.960 0.001 0.000 0.288 14 G C 0.129 174.966 174.900 -0.104 0.000 1.247 14 G CA -0.080 44.995 45.100 -0.042 0.000 0.972 14 G HN 1.017 nan 8.290 nan 0.000 0.557 15 A N 1.373 123.992 122.820 -0.335 0.000 2.407 15 A HA 0.647 4.968 4.320 0.001 0.000 0.248 15 A C -1.506 176.020 177.584 -0.097 0.000 1.082 15 A CA -0.072 51.845 52.037 -0.200 0.000 0.785 15 A CB -0.071 18.756 19.000 -0.288 0.000 1.020 15 A HN 0.625 nan 8.150 nan 0.000 0.489 16 P HA 0.063 nan 4.420 nan 0.000 0.266 16 P C -0.429 176.849 177.300 -0.037 0.000 1.193 16 P CA 0.203 63.292 63.100 -0.019 0.000 0.770 16 P CB 0.379 32.084 31.700 0.009 0.000 0.836 17 K N 2.569 122.947 120.400 -0.038 0.000 2.118 17 K HA 0.430 4.750 4.320 0.001 0.000 0.264 17 K C 0.248 176.814 176.600 -0.057 0.000 1.000 17 K CA -0.438 55.822 56.287 -0.045 0.000 0.929 17 K CB 0.664 33.139 32.500 -0.042 0.000 1.021 17 K HN 0.416 nan 8.250 nan 0.000 0.463 18 I N 3.281 123.827 120.570 -0.040 0.000 2.354 18 I HA 0.334 4.505 4.170 0.001 0.000 0.292 18 I C 0.062 176.142 176.117 -0.061 0.000 0.989 18 I CA -0.635 60.638 61.300 -0.044 0.000 1.188 18 I CB 0.862 38.878 38.000 0.026 0.000 1.342 18 I HN 0.250 nan 8.210 nan 0.000 0.457 19 I N 6.955 127.363 120.570 -0.270 0.000 2.441 19 I HA 0.475 4.646 4.170 0.001 0.000 0.295 19 I C -0.269 175.680 176.117 -0.280 0.000 0.994 19 I CA -0.971 60.092 61.300 -0.396 0.000 1.144 19 I CB 1.882 39.254 38.000 -1.048 0.000 1.314 19 I HN 0.292 nan 8.210 nan 0.000 0.445 20 V N 1.532 121.320 119.914 -0.210 0.000 2.769 20 V HA 0.650 4.771 4.120 0.001 0.000 0.312 20 V C -0.255 175.842 176.094 0.005 0.000 1.061 20 V CA -0.438 61.735 62.300 -0.212 0.000 0.931 20 V CB 1.789 33.203 31.823 -0.680 0.000 1.010 20 V HN 0.692 nan 8.190 nan 0.000 0.433 21 S N 4.286 120.067 115.700 0.135 0.000 2.437 21 S HA 0.706 5.177 4.470 0.001 0.000 0.305 21 S C -0.364 174.386 174.600 0.250 0.000 1.109 21 S CA -0.534 57.789 58.200 0.204 0.000 1.099 21 S CB 1.118 64.415 63.200 0.163 0.000 1.004 21 S HN 0.706 nan 8.310 nan 0.000 0.475 22 L N 3.474 124.803 121.223 0.176 0.000 2.326 22 L HA 0.429 4.770 4.340 0.001 0.000 0.278 22 L C 0.495 177.391 176.870 0.043 0.000 1.092 22 L CA 0.075 54.929 54.840 0.022 0.000 0.810 22 L CB 0.527 42.561 42.059 -0.043 0.000 1.153 22 L HN 0.667 nan 8.230 nan 0.000 0.439 23 M N 2.464 122.023 119.600 -0.069 0.000 2.747 23 M HA 0.226 4.706 4.480 0.001 0.000 0.402 23 M C 0.522 176.803 176.300 -0.032 0.000 1.238 23 M CA -0.231 54.930 55.300 -0.231 0.000 0.877 23 M CB 1.034 33.261 32.600 -0.621 0.000 1.424 23 M HN 0.660 nan 8.290 nan 0.000 0.511 24 G N 0.679 109.540 108.800 0.103 0.000 2.442 24 G HA2 0.190 4.151 3.960 0.001 0.000 0.249 24 G HA3 0.190 4.151 3.960 0.001 0.000 0.249 24 G C 0.493 175.567 174.900 0.290 0.000 1.263 24 G CA -0.320 44.875 45.100 0.158 0.000 0.846 24 G HN 0.387 nan 8.290 nan 0.000 0.555 25 K N -0.249 120.262 120.400 0.185 0.000 2.116 25 K HA 0.020 4.341 4.320 0.001 0.000 0.203 25 K C 1.505 178.118 176.600 0.022 0.000 1.052 25 K CA 1.349 57.706 56.287 0.117 0.000 0.952 25 K CB 0.025 32.548 32.500 0.038 0.000 0.729 25 K HN 0.668 nan 8.250 nan 0.000 0.446 26 T N -2.798 111.816 114.554 0.101 0.000 2.926 26 T HA 0.285 4.635 4.350 0.001 0.000 0.289 26 T C 1.034 175.926 174.700 0.320 0.000 1.054 26 T CA -0.901 61.252 62.100 0.088 0.000 1.015 26 T CB 1.477 70.361 68.868 0.026 0.000 1.167 26 T HN 0.023 nan 8.240 nan 0.000 0.526 27 I N 1.026 121.805 120.570 0.349 0.000 2.208 27 I HA -0.198 3.972 4.170 0.001 0.000 0.245 27 I C 2.506 178.674 176.117 0.086 0.000 1.097 27 I CA 2.383 63.832 61.300 0.248 0.000 1.363 27 I CB -0.296 37.821 38.000 0.194 0.000 1.051 27 I HN 0.993 nan 8.210 nan 0.000 0.413 28 T N -2.437 112.156 114.554 0.065 0.000 2.951 28 T HA -0.127 4.224 4.350 0.001 0.000 0.268 28 T C 1.556 176.260 174.700 0.007 0.000 1.073 28 T CA 1.165 63.277 62.100 0.021 0.000 1.134 28 T CB -0.471 68.407 68.868 0.017 0.000 0.884 28 T HN 0.325 nan 8.240 nan 0.000 0.479 29 D N 1.184 121.604 120.400 0.033 0.000 2.097 29 D HA -0.063 4.577 4.640 0.001 0.000 0.195 29 D C 2.333 178.616 176.300 -0.028 0.000 0.989 29 D CA 1.037 55.047 54.000 0.016 0.000 0.827 29 D CB -0.755 40.078 40.800 0.054 0.000 0.966 29 D HN 0.311 nan 8.370 nan 0.000 0.456 30 V N 1.237 121.142 119.914 -0.016 0.000 2.332 30 V HA -0.217 3.904 4.120 0.001 0.000 0.248 30 V C 2.232 178.203 176.094 -0.205 0.000 1.055 30 V CA 1.861 64.078 62.300 -0.139 0.000 1.038 30 V CB -0.234 31.460 31.823 -0.215 0.000 0.651 30 V HN 0.055 nan 8.190 nan 0.000 0.450 31 K N 0.033 120.348 120.400 -0.142 0.000 2.025 31 K HA -0.108 4.213 4.320 0.001 0.000 0.207 31 K C 2.218 178.753 176.600 -0.109 0.000 1.049 31 K CA 2.123 58.335 56.287 -0.125 0.000 0.933 31 K CB -0.539 31.914 32.500 -0.079 0.000 0.714 31 K HN 0.583 nan 8.250 nan 0.000 0.438 32 S N 1.443 117.092 115.700 -0.086 0.000 2.368 32 S HA -0.112 4.359 4.470 0.001 0.000 0.225 32 S C 1.792 176.327 174.600 -0.109 0.000 1.030 32 S CA 1.411 59.570 58.200 -0.069 0.000 0.999 32 S CB -0.154 63.021 63.200 -0.041 0.000 0.844 32 S HN 0.428 nan 8.310 nan 0.000 0.459 33 E N 1.474 121.564 120.200 -0.183 0.000 2.077 33 E HA -0.084 4.267 4.350 0.001 0.000 0.193 33 E C 2.361 178.655 176.600 -0.511 0.000 0.989 33 E CA 1.009 57.198 56.400 -0.353 0.000 0.800 33 E CB -0.288 29.144 29.700 -0.447 0.000 0.746 33 E HN 0.509 nan 8.360 nan 0.000 0.452 34 A N 1.111 123.704 122.820 -0.379 0.000 1.940 34 A HA -0.178 4.143 4.320 0.001 0.000 0.219 34 A C 2.182 179.725 177.584 -0.070 0.000 1.176 34 A CA 1.075 52.959 52.037 -0.254 0.000 0.631 34 A CB -0.641 18.253 19.000 -0.177 0.000 0.814 34 A HN 0.156 nan 8.150 nan 0.000 0.446 35 L N -0.905 120.283 121.223 -0.058 0.000 2.046 35 L HA -0.222 4.119 4.340 0.001 0.000 0.208 35 L C 3.092 179.998 176.870 0.061 0.000 1.077 35 L CA 1.133 55.977 54.840 0.007 0.000 0.747 35 L CB -0.451 41.605 42.059 -0.006 0.000 0.896 35 L HN 0.458 nan 8.230 nan 0.000 0.432 36 A N -1.142 121.716 122.820 0.062 0.000 1.972 36 A HA -0.219 4.102 4.320 0.001 0.000 0.219 36 A C 1.934 179.695 177.584 0.296 0.000 1.169 36 A CA 1.332 53.460 52.037 0.151 0.000 0.635 36 A CB -0.619 18.472 19.000 0.153 0.000 0.810 36 A HN 0.389 nan 8.150 nan 0.000 0.446 37 Y N -0.648 119.670 120.300 0.031 0.000 2.475 37 Y HA 0.063 4.610 4.550 -0.004 0.000 0.289 37 Y C 2.276 178.307 175.900 0.218 0.000 1.121 37 Y CA 0.454 58.592 58.100 0.063 0.000 1.257 37 Y CB -0.588 37.849 38.460 -0.039 0.000 1.026 37 Y HN 0.348 nan 8.280 nan 0.000 0.555 38 R N 1.127 121.818 120.500 0.318 0.000 2.159 38 R HA -0.140 4.200 4.340 0.001 0.000 0.237 38 R C 1.609 178.004 176.300 0.159 0.000 1.131 38 R CA 1.637 57.874 56.100 0.229 0.000 0.982 38 R CB 0.043 30.420 30.300 0.128 0.000 0.868 38 R HN 0.367 nan 8.270 nan 0.000 0.453 39 E N -0.204 120.079 120.200 0.139 0.000 2.489 39 E HA 0.068 4.418 4.350 0.001 0.000 0.193 39 E C -0.107 176.551 176.600 0.096 0.000 1.057 39 E CA 0.234 56.687 56.400 0.088 0.000 0.866 39 E CB 0.250 29.988 29.700 0.064 0.000 0.916 39 E HN 0.262 nan 8.360 nan 0.000 0.500 40 A N 1.737 124.658 122.820 0.168 0.000 2.322 40 A HA 0.185 4.506 4.320 0.001 0.000 0.269 40 A C -0.389 177.310 177.584 0.192 0.000 1.094 40 A CA -0.432 51.712 52.037 0.177 0.000 0.807 40 A CB 0.570 19.674 19.000 0.172 0.000 1.047 40 A HN 0.026 nan 8.150 nan 0.000 0.487 41 D N 1.551 122.024 120.400 0.123 0.000 2.494 41 D HA 0.473 5.113 4.640 0.001 0.000 0.217 41 D C -0.644 175.717 176.300 0.103 0.000 1.153 41 D CA 0.031 54.054 54.000 0.039 0.000 0.954 41 D CB -0.559 40.248 40.800 0.011 0.000 1.034 41 D HN 0.332 nan 8.370 nan 0.000 0.518 42 F N 0.064 119.991 119.950 -0.038 0.000 2.664 42 F HA 0.583 5.101 4.527 -0.015 0.000 0.329 42 F C 0.346 176.123 175.800 -0.039 0.000 1.090 42 F CA -0.871 57.099 58.000 -0.050 0.000 0.978 42 F CB 1.185 40.147 39.000 -0.064 0.000 1.378 42 F HN -0.142 nan 8.300 nan 0.000 0.495 43 D N 0.408 120.848 120.400 0.066 0.000 2.514 43 D HA 0.291 4.931 4.640 0.001 0.000 0.249 43 D C 0.149 176.482 176.300 0.054 0.000 1.036 43 D CA 1.000 54.975 54.000 -0.042 0.000 0.911 43 D CB 1.401 42.187 40.800 -0.024 0.000 1.145 43 D HN 0.331 nan 8.370 nan 0.000 0.495 44 I N 1.414 122.121 120.570 0.227 0.000 2.582 44 I HA 0.210 4.381 4.170 0.001 0.000 0.292 44 I C -1.230 175.073 176.117 0.311 0.000 1.066 44 I CA -0.999 60.418 61.300 0.195 0.000 1.053 44 I CB 3.065 41.095 38.000 0.050 0.000 1.241 44 I HN -0.216 nan 8.210 nan 0.000 0.421 45 L N 6.423 127.833 121.223 0.311 0.000 2.265 45 L HA 0.395 4.736 4.340 0.001 0.000 0.289 45 L C -0.049 176.935 176.870 0.191 0.000 1.033 45 L CA 0.111 55.103 54.840 0.254 0.000 0.814 45 L CB 0.992 43.235 42.059 0.308 0.000 1.203 45 L HN 0.573 nan 8.230 nan 0.000 0.423 46 E N 4.509 124.813 120.200 0.174 0.000 2.200 46 E HA 0.112 4.463 4.350 0.001 0.000 0.283 46 E C -1.659 175.098 176.600 0.261 0.000 1.015 46 E CA -0.725 55.809 56.400 0.223 0.000 0.819 46 E CB 0.678 30.547 29.700 0.282 0.000 1.081 46 E HN 0.640 nan 8.360 nan 0.000 0.397 47 W N 6.561 127.872 121.300 0.019 0.000 2.308 47 W HA 0.276 4.929 4.660 -0.011 0.000 0.311 47 W C -0.727 175.721 176.519 -0.118 0.000 1.088 47 W CA -1.318 55.992 57.345 -0.059 0.000 1.309 47 W CB 0.743 30.155 29.460 -0.080 0.000 1.229 47 W HN 0.447 nan 8.180 nan 0.000 0.427 48 R N 5.953 126.473 120.500 0.033 0.000 2.608 48 R HA 0.089 4.429 4.340 0.001 0.000 0.277 48 R C 0.898 176.971 176.300 -0.379 0.000 1.341 48 R CA -0.089 55.911 56.100 -0.165 0.000 1.199 48 R CB -0.021 30.264 30.300 -0.024 0.000 1.156 48 R HN 0.532 nan 8.270 nan 0.000 0.558 49 V N 1.505 120.904 119.914 -0.859 0.000 2.720 49 V HA -0.243 3.878 4.120 0.001 0.000 0.256 49 V C 1.947 177.853 176.094 -0.314 0.000 1.082 49 V CA 2.054 63.778 62.300 -0.960 0.000 1.101 49 V CB -0.467 30.561 31.823 -1.326 0.000 0.693 49 V HN 0.616 nan 8.190 nan 0.000 0.479 50 D N -0.843 119.260 120.400 -0.494 0.000 2.310 50 D HA -0.227 4.414 4.640 0.001 0.000 0.212 50 D C 1.630 177.783 176.300 -0.245 0.000 0.965 50 D CA 1.043 54.649 54.000 -0.657 0.000 0.879 50 D CB -0.474 39.603 40.800 -1.206 0.000 0.921 50 D HN 0.563 nan 8.370 nan 0.000 0.510 51 H N -0.976 118.010 119.070 -0.141 0.000 2.551 51 H HA 0.061 4.617 4.556 0.001 0.000 0.266 51 H C -0.147 175.253 175.328 0.120 0.000 0.977 51 H CA -0.086 55.953 56.048 -0.014 0.000 1.163 51 H CB 0.127 29.898 29.762 0.016 0.000 1.381 51 H HN 0.112 nan 8.280 nan 0.000 0.581 52 F N 1.206 121.214 119.950 0.096 0.000 2.420 52 F HA 0.334 4.865 4.527 0.006 0.000 0.352 52 F C 1.183 177.045 175.800 0.103 0.000 1.108 52 F CA -0.592 57.496 58.000 0.146 0.000 1.162 52 F CB 0.891 40.010 39.000 0.198 0.000 1.118 52 F HN -0.060 nan 8.300 nan 0.000 0.510 53 A N 4.381 126.988 122.820 -0.354 0.000 1.933 53 A HA -0.163 4.157 4.320 0.001 0.000 0.218 53 A C 1.304 178.739 177.584 -0.248 0.000 1.175 53 A CA 1.396 53.278 52.037 -0.258 0.000 0.628 53 A CB -0.443 18.413 19.000 -0.239 0.000 0.814 53 A HN 0.719 nan 8.150 nan 0.000 0.444 54 N N 0.725 119.127 118.700 -0.497 0.000 2.575 54 N HA 0.155 4.896 4.740 0.001 0.000 0.275 54 N C 1.190 176.805 175.510 0.175 0.000 1.202 54 N CA 0.627 53.584 53.050 -0.154 0.000 0.945 54 N CB 0.616 39.010 38.487 -0.154 0.000 1.247 54 N HN 0.404 nan 8.380 nan 0.000 0.510 55 V N -1.819 118.246 119.914 0.251 0.000 2.594 55 V HA -0.157 3.964 4.120 0.001 0.000 0.253 55 V C 2.080 178.277 176.094 0.172 0.000 1.069 55 V CA 1.999 64.494 62.300 0.325 0.000 1.082 55 V CB -1.469 30.533 31.823 0.298 0.000 0.680 55 V HN 0.359 nan 8.190 nan 0.000 0.469 56 T N -2.789 111.828 114.554 0.106 0.000 3.113 56 T HA 0.048 4.398 4.350 0.001 0.000 0.256 56 T C 0.848 175.588 174.700 0.066 0.000 1.131 56 T CA 0.784 62.917 62.100 0.056 0.000 1.074 56 T CB -0.646 68.238 68.868 0.028 0.000 0.944 56 T HN 0.507 nan 8.240 nan 0.000 0.516 57 T N 2.265 116.882 114.554 0.105 0.000 2.832 57 T HA 0.653 5.003 4.350 0.001 0.000 0.313 57 T C 1.534 176.315 174.700 0.133 0.000 1.035 57 T CA -0.130 62.031 62.100 0.101 0.000 0.950 57 T CB 1.060 69.988 68.868 0.099 0.000 0.984 57 T HN 0.318 nan 8.240 nan 0.000 0.486 58 A N 3.079 125.953 122.820 0.091 0.000 1.917 58 A HA -0.177 4.144 4.320 0.001 0.000 0.219 58 A C 2.245 179.892 177.584 0.106 0.000 1.182 58 A CA 1.945 54.034 52.037 0.086 0.000 0.633 58 A CB -0.454 18.572 19.000 0.043 0.000 0.819 58 A HN 0.710 nan 8.150 nan 0.000 0.448 59 E N 0.304 120.561 120.200 0.095 0.000 2.110 59 E HA -0.113 4.238 4.350 0.001 0.000 0.193 59 E C 2.132 178.816 176.600 0.140 0.000 0.988 59 E CA 1.733 58.190 56.400 0.096 0.000 0.804 59 E CB -0.408 29.336 29.700 0.074 0.000 0.745 59 E HN 0.497 nan 8.360 nan 0.000 0.458 60 S N -0.708 115.109 115.700 0.194 0.000 2.368 60 S HA -0.115 4.356 4.470 0.001 0.000 0.225 60 S C 2.003 176.825 174.600 0.369 0.000 1.030 60 S CA 1.129 59.512 58.200 0.306 0.000 0.999 60 S CB -0.307 63.112 63.200 0.365 0.000 0.844 60 S HN 0.185 nan 8.310 nan 0.000 0.459 61 V N 2.249 122.368 119.914 0.341 0.000 2.343 61 V HA -0.158 3.963 4.120 0.001 0.000 0.247 61 V C 2.183 178.420 176.094 0.239 0.000 1.051 61 V CA 1.453 63.915 62.300 0.270 0.000 1.036 61 V CB -0.714 31.269 31.823 0.266 0.000 0.654 61 V HN 0.421 nan 8.190 nan 0.000 0.451 62 L N -0.396 120.926 121.223 0.165 0.000 2.046 62 L HA -0.200 4.140 4.340 0.001 0.000 0.208 62 L C 2.631 179.543 176.870 0.069 0.000 1.077 62 L CA 1.785 56.690 54.840 0.108 0.000 0.747 62 L CB -0.608 41.495 42.059 0.072 0.000 0.896 62 L HN 0.408 nan 8.230 nan 0.000 0.432 63 E N -0.030 120.217 120.200 0.077 0.000 2.110 63 E HA -0.204 4.147 4.350 0.001 0.000 0.193 63 E C 2.255 178.847 176.600 -0.015 0.000 0.988 63 E CA 1.090 57.517 56.400 0.045 0.000 0.804 63 E CB -0.112 29.635 29.700 0.078 0.000 0.745 63 E HN 0.499 nan 8.360 nan 0.000 0.458 64 A N 1.556 124.350 122.820 -0.043 0.000 1.898 64 A HA -0.074 4.247 4.320 0.001 0.000 0.216 64 A C 2.411 179.703 177.584 -0.487 0.000 1.181 64 A CA 1.540 53.411 52.037 -0.277 0.000 0.620 64 A CB -0.598 18.106 19.000 -0.494 0.000 0.819 64 A HN 0.285 nan 8.150 nan 0.000 0.442 65 A N -0.361 122.271 122.820 -0.313 0.000 1.908 65 A HA 0.076 4.397 4.320 0.001 0.000 0.218 65 A C 2.419 179.912 177.584 -0.152 0.000 1.181 65 A CA 2.052 53.962 52.037 -0.212 0.000 0.627 65 A CB -1.433 17.641 19.000 0.123 0.000 0.818 65 A HN 0.734 nan 8.150 nan 0.000 0.445 66 G N -0.583 108.164 108.800 -0.088 0.000 2.421 66 G HA2 -0.006 3.955 3.960 0.001 0.000 0.216 66 G HA3 -0.006 3.955 3.960 0.001 0.000 0.216 66 G C 1.769 176.618 174.900 -0.086 0.000 1.171 66 G CA 1.517 46.581 45.100 -0.059 0.000 0.775 66 G HN 0.832 nan 8.290 nan 0.000 0.543 67 A N 0.726 123.476 122.820 -0.117 0.000 1.908 67 A HA 0.009 4.329 4.320 0.001 0.000 0.218 67 A C 2.412 179.904 177.584 -0.153 0.000 1.181 67 A CA 1.381 53.347 52.037 -0.118 0.000 0.627 67 A CB -0.366 18.562 19.000 -0.119 0.000 0.818 67 A HN 0.395 nan 8.150 nan 0.000 0.445 68 I N -0.969 119.457 120.570 -0.240 0.000 2.179 68 I HA -0.240 3.931 4.170 0.001 0.000 0.242 68 I C 2.543 178.588 176.117 -0.119 0.000 1.088 68 I CA 1.081 62.241 61.300 -0.234 0.000 1.357 68 I CB -0.302 37.479 38.000 -0.365 0.000 1.051 68 I HN 0.184 nan 8.210 nan 0.000 0.409 69 R N 0.780 121.225 120.500 -0.091 0.000 2.193 69 R HA -0.104 4.237 4.340 0.001 0.000 0.229 69 R C 1.882 178.163 176.300 -0.031 0.000 1.110 69 R CA 0.806 56.883 56.100 -0.039 0.000 0.988 69 R CB -0.560 29.727 30.300 -0.022 0.000 0.871 69 R HN 0.448 nan 8.270 nan 0.000 0.458 70 E N 0.243 120.417 120.200 -0.043 0.000 2.208 70 E HA -0.062 4.288 4.350 0.001 0.000 0.193 70 E C 1.814 178.399 176.600 -0.025 0.000 0.988 70 E CA 0.674 57.056 56.400 -0.030 0.000 0.828 70 E CB 0.164 29.844 29.700 -0.033 0.000 0.763 70 E HN 0.215 nan 8.360 nan 0.000 0.478 71 I N 0.205 120.756 120.570 -0.032 0.000 2.628 71 I HA -0.001 4.170 4.170 0.001 0.000 0.255 71 I C 0.995 177.114 176.117 0.005 0.000 1.119 71 I CA 0.361 61.650 61.300 -0.018 0.000 1.448 71 I CB -0.028 37.952 38.000 -0.033 0.000 1.133 71 I HN -0.098 nan 8.210 nan 0.000 0.438 72 I N 2.574 123.149 120.570 0.008 0.000 2.371 72 I HA 0.147 4.318 4.170 0.001 0.000 0.282 72 I C 1.191 177.320 176.117 0.021 0.000 1.031 72 I CA 0.148 61.471 61.300 0.037 0.000 1.180 72 I CB 0.705 38.760 38.000 0.091 0.000 1.336 72 I HN 0.133 nan 8.210 nan 0.000 0.467 73 T N -0.510 114.050 114.554 0.009 0.000 3.001 73 T HA 0.050 4.401 4.350 0.001 0.000 0.251 73 T C 0.652 175.351 174.700 -0.002 0.000 1.040 73 T CA 0.037 62.139 62.100 0.004 0.000 0.985 73 T CB 0.074 68.941 68.868 -0.001 0.000 1.011 73 T HN 0.483 nan 8.240 nan 0.000 0.509 74 D N 0.183 120.573 120.400 -0.016 0.000 2.479 74 D HA 0.198 4.838 4.640 0.001 0.000 0.218 74 D C 0.027 176.295 176.300 -0.054 0.000 1.177 74 D CA -0.413 53.566 54.000 -0.035 0.000 0.830 74 D CB 0.281 41.049 40.800 -0.054 0.000 1.014 74 D HN 0.117 nan 8.370 nan 0.000 0.503 75 K N 1.139 121.522 120.400 -0.028 0.000 2.371 75 K HA 0.475 4.796 4.320 0.001 0.000 0.251 75 K C -2.913 173.716 176.600 0.048 0.000 0.934 75 K CA -2.071 54.206 56.287 -0.017 0.000 0.798 75 K CB 1.946 34.438 32.500 -0.012 0.000 1.204 75 K HN -0.114 nan 8.250 nan 0.000 0.427 76 P HA 0.100 nan 4.420 nan 0.000 0.268 76 P C -0.626 176.740 177.300 0.111 0.000 1.205 76 P CA -0.528 62.615 63.100 0.073 0.000 0.771 76 P CB 0.430 32.166 31.700 0.060 0.000 0.858 77 L N 4.655 125.948 121.223 0.117 0.000 2.287 77 L HA 0.488 4.829 4.340 0.001 0.000 0.287 77 L C -1.176 175.803 176.870 0.181 0.000 1.022 77 L CA -0.740 54.196 54.840 0.159 0.000 0.814 77 L CB 0.865 43.017 42.059 0.155 0.000 1.217 77 L HN 0.140 nan 8.230 nan 0.000 0.420 78 L N 5.888 127.235 121.223 0.206 0.000 2.272 78 L HA 0.498 4.839 4.340 0.001 0.000 0.289 78 L C -1.317 175.730 176.870 0.295 0.000 1.032 78 L CA -0.042 54.928 54.840 0.216 0.000 0.810 78 L CB 0.976 43.139 42.059 0.173 0.000 1.205 78 L HN 0.589 nan 8.230 nan 0.000 0.422 79 F N 4.585 124.611 119.950 0.127 0.000 2.391 79 F HA 0.583 5.102 4.527 -0.013 0.000 0.359 79 F C -0.342 175.483 175.800 0.041 0.000 1.122 79 F CA 0.034 58.090 58.000 0.094 0.000 1.120 79 F CB 0.879 39.916 39.000 0.063 0.000 1.142 79 F HN 0.550 nan 8.300 nan 0.000 0.483 80 T N 7.667 122.076 114.554 -0.242 0.000 2.906 80 T HA 0.237 4.588 4.350 0.001 0.000 0.302 80 T C -1.201 173.332 174.700 -0.278 0.000 1.002 80 T CA -0.292 61.734 62.100 -0.123 0.000 0.988 80 T CB 0.378 69.247 68.868 0.001 0.000 0.972 80 T HN 0.443 nan 8.240 nan 0.000 0.447 81 F N 4.220 124.037 119.950 -0.222 0.000 2.350 81 F HA 0.601 5.126 4.527 -0.003 0.000 0.365 81 F C 0.411 176.253 175.800 0.069 0.000 1.122 81 F CA -1.153 56.777 58.000 -0.117 0.000 1.139 81 F CB 0.471 39.474 39.000 0.005 0.000 1.220 81 F HN 0.308 nan 8.300 nan 0.000 0.499 82 R N 4.290 124.571 120.500 -0.364 0.000 2.267 82 R HA 0.254 4.595 4.340 0.001 0.000 0.319 82 R C -0.215 175.903 176.300 -0.302 0.000 1.067 82 R CA -0.119 55.847 56.100 -0.224 0.000 0.936 82 R CB 0.306 30.448 30.300 -0.263 0.000 1.006 82 R HN 0.693 nan 8.270 nan 0.000 0.452 83 S N 3.339 119.018 115.700 -0.035 0.000 2.579 83 S HA 0.235 4.706 4.470 0.001 0.000 0.275 83 S C 1.381 175.948 174.600 -0.054 0.000 1.345 83 S CA -0.232 57.992 58.200 0.039 0.000 1.031 83 S CB 1.486 64.650 63.200 -0.061 0.000 0.892 83 S HN 0.707 nan 8.310 nan 0.000 0.529 84 A N 2.214 125.029 122.820 -0.008 0.000 1.908 84 A HA -0.151 4.170 4.320 0.001 0.000 0.218 84 A C 2.159 179.717 177.584 -0.044 0.000 1.181 84 A CA 1.928 53.935 52.037 -0.051 0.000 0.627 84 A CB -1.027 17.964 19.000 -0.016 0.000 0.818 84 A HN 0.981 nan 8.150 nan 0.000 0.445 85 K N -0.136 120.252 120.400 -0.019 0.000 2.113 85 K HA -0.180 4.141 4.320 0.001 0.000 0.208 85 K C 0.848 177.467 176.600 0.031 0.000 1.047 85 K CA 1.791 58.079 56.287 0.001 0.000 0.928 85 K CB -0.123 32.377 32.500 0.000 0.000 0.716 85 K HN 0.618 nan 8.250 nan 0.000 0.446 86 E N -1.122 119.093 120.200 0.025 0.000 2.496 86 E HA 0.112 4.462 4.350 0.001 0.000 0.202 86 E C 0.120 176.735 176.600 0.025 0.000 1.021 86 E CA 0.279 56.732 56.400 0.088 0.000 1.015 86 E CB 0.957 30.732 29.700 0.125 0.000 1.102 86 E HN 0.577 nan 8.360 nan 0.000 0.452 87 G N 0.974 109.704 108.800 -0.117 0.000 2.144 87 G HA2 -0.222 3.738 3.960 0.001 0.000 0.218 87 G HA3 -0.222 3.738 3.960 0.001 0.000 0.218 87 G C 0.554 175.227 174.900 -0.379 0.000 0.988 87 G CA -0.359 44.512 45.100 -0.380 0.000 0.659 87 G HN 0.476 nan 8.290 nan 0.000 0.522 88 G N -0.603 108.028 108.800 -0.281 0.000 2.634 88 G HA2 0.489 4.450 3.960 0.001 0.000 0.255 88 G HA3 0.489 4.450 3.960 0.001 0.000 0.255 88 G C 0.702 175.400 174.900 -0.336 0.000 1.205 88 G CA 0.076 44.969 45.100 -0.346 0.000 0.884 88 G HN 0.124 nan 8.290 nan 0.000 0.549 89 E N -0.652 119.294 120.200 -0.423 0.000 2.481 89 E HA 0.008 4.359 4.350 0.001 0.000 0.195 89 E C 0.961 177.419 176.600 -0.237 0.000 1.047 89 E CA 0.575 56.746 56.400 -0.382 0.000 0.867 89 E CB 0.214 29.552 29.700 -0.604 0.000 0.858 89 E HN 0.746 nan 8.360 nan 0.000 0.513 90 Q N -1.411 118.283 119.800 -0.176 0.000 2.630 90 Q HA 0.684 5.025 4.340 0.001 0.000 0.295 90 Q C -1.468 174.597 176.000 0.108 0.000 0.944 90 Q CA -0.989 54.803 55.803 -0.018 0.000 0.766 90 Q CB 1.463 30.227 28.738 0.042 0.000 1.471 90 Q HN -0.084 nan 8.270 nan 0.000 0.416 91 A N 1.512 124.399 122.820 0.111 0.000 2.324 91 A HA 0.834 5.155 4.320 0.001 0.000 0.330 91 A C -0.995 176.660 177.584 0.118 0.000 1.165 91 A CA -0.688 51.420 52.037 0.119 0.000 0.813 91 A CB 0.870 19.895 19.000 0.041 0.000 1.197 91 A HN 0.601 nan 8.150 nan 0.000 0.484 92 L N 0.988 122.257 121.223 0.076 0.000 2.393 92 L HA 0.516 4.856 4.340 0.001 0.000 0.260 92 L C 0.671 177.524 176.870 -0.028 0.000 1.002 92 L CA -0.889 53.931 54.840 -0.033 0.000 0.818 92 L CB 2.697 44.618 42.059 -0.231 0.000 1.369 92 L HN 0.936 nan 8.230 nan 0.000 0.412 93 T N -3.007 111.530 114.554 -0.028 0.000 2.813 93 T HA 0.078 4.428 4.350 0.001 0.000 0.297 93 T C 1.070 175.769 174.700 -0.003 0.000 1.036 93 T CA -0.223 61.868 62.100 -0.016 0.000 1.044 93 T CB 1.093 69.953 68.868 -0.012 0.000 0.993 93 T HN 0.653 nan 8.240 nan 0.000 0.535 94 T N 1.926 116.482 114.554 0.005 0.000 2.720 94 T HA -0.038 4.313 4.350 0.001 0.000 0.268 94 T C 2.286 177.033 174.700 0.079 0.000 1.037 94 T CA 1.725 63.852 62.100 0.045 0.000 1.144 94 T CB -1.053 67.834 68.868 0.032 0.000 0.864 94 T HN 0.868 nan 8.240 nan 0.000 0.444 95 G N 0.771 109.587 108.800 0.027 0.000 2.418 95 G HA2 -0.224 3.737 3.960 0.001 0.000 0.217 95 G HA3 -0.224 3.737 3.960 0.001 0.000 0.217 95 G C 1.518 176.409 174.900 -0.014 0.000 1.158 95 G CA 0.608 45.710 45.100 0.004 0.000 0.771 95 G HN 0.486 nan 8.290 nan 0.000 0.545 96 Q N -1.057 118.731 119.800 -0.019 0.000 2.084 96 Q HA -0.124 4.217 4.340 0.001 0.000 0.202 96 Q C 2.231 178.185 176.000 -0.076 0.000 0.978 96 Q CA 1.332 57.102 55.803 -0.055 0.000 0.844 96 Q CB -0.299 28.397 28.738 -0.071 0.000 0.898 96 Q HN 0.649 nan 8.270 nan 0.000 0.426 97 Y N 1.030 121.211 120.300 -0.199 0.000 2.181 97 Y HA -0.242 4.307 4.550 -0.001 0.000 0.288 97 Y C 1.872 177.698 175.900 -0.123 0.000 1.146 97 Y CA 1.195 59.158 58.100 -0.229 0.000 1.164 97 Y CB -0.015 38.344 38.460 -0.167 0.000 0.982 97 Y HN 0.037 nan 8.280 nan 0.000 0.515 98 I N 0.456 120.987 120.570 -0.065 0.000 2.252 98 I HA -0.256 3.915 4.170 0.001 0.000 0.245 98 I C 1.855 177.849 176.117 -0.204 0.000 1.102 98 I CA 1.499 62.705 61.300 -0.157 0.000 1.385 98 I CB -1.289 36.681 38.000 -0.050 0.000 1.064 98 I HN 0.268 nan 8.210 nan 0.000 0.414 99 D N 0.703 121.010 120.400 -0.155 0.000 2.117 99 D HA -0.179 4.462 4.640 0.001 0.000 0.197 99 D C 2.163 178.360 176.300 -0.171 0.000 0.987 99 D CA 0.888 54.791 54.000 -0.160 0.000 0.829 99 D CB -0.324 40.409 40.800 -0.112 0.000 0.961 99 D HN 0.170 nan 8.370 nan 0.000 0.460 100 L N 1.243 122.366 121.223 -0.168 0.000 2.012 100 L HA -0.146 4.195 4.340 0.001 0.000 0.210 100 L C 1.626 178.379 176.870 -0.196 0.000 1.073 100 L CA 1.695 56.456 54.840 -0.132 0.000 0.748 100 L CB -0.578 41.407 42.059 -0.122 0.000 0.891 100 L HN -0.044 nan 8.230 nan 0.000 0.431 101 N N -0.337 118.206 118.700 -0.261 0.000 2.188 101 N HA -0.154 4.587 4.740 0.001 0.000 0.184 101 N C 1.922 177.258 175.510 -0.291 0.000 1.018 101 N CA 1.319 54.188 53.050 -0.302 0.000 0.858 101 N CB -0.139 38.161 38.487 -0.311 0.000 0.989 101 N HN 0.444 nan 8.380 nan 0.000 0.426 102 R N 0.867 121.213 120.500 -0.256 0.000 2.075 102 R HA 0.023 4.364 4.340 0.001 0.000 0.232 102 R C 2.275 178.473 176.300 -0.170 0.000 1.126 102 R CA 1.217 57.177 56.100 -0.233 0.000 0.963 102 R CB -0.256 29.787 30.300 -0.429 0.000 0.858 102 R HN 0.152 nan 8.270 nan 0.000 0.435 103 A N 1.258 123.958 122.820 -0.199 0.000 1.933 103 A HA -0.099 4.222 4.320 0.001 0.000 0.218 103 A C 2.355 179.804 177.584 -0.225 0.000 1.175 103 A CA 1.617 53.558 52.037 -0.160 0.000 0.628 103 A CB -0.569 18.359 19.000 -0.120 0.000 0.814 103 A HN 0.395 nan 8.150 nan 0.000 0.444 104 A N -0.484 122.078 122.820 -0.429 0.000 1.877 104 A HA -0.007 4.314 4.320 0.001 0.000 0.216 104 A C 2.225 179.605 177.584 -0.340 0.000 1.186 104 A CA 1.768 53.425 52.037 -0.633 0.000 0.620 104 A CB -0.981 17.064 19.000 -1.591 0.000 0.822 104 A HN 0.384 nan 8.150 nan 0.000 0.443 105 V N 0.829 120.589 119.914 -0.258 0.000 2.287 105 V HA -0.267 3.854 4.120 0.001 0.000 0.248 105 V C 2.104 178.108 176.094 -0.150 0.000 1.053 105 V CA 2.381 64.588 62.300 -0.156 0.000 1.027 105 V CB -0.831 30.934 31.823 -0.097 0.000 0.646 105 V HN 0.507 nan 8.190 nan 0.000 0.447 106 D N 0.243 120.560 120.400 -0.139 0.000 2.219 106 D HA -0.114 4.527 4.640 0.001 0.000 0.205 106 D C 2.401 178.674 176.300 -0.044 0.000 0.970 106 D CA 1.558 55.502 54.000 -0.093 0.000 0.851 106 D CB -0.266 40.508 40.800 -0.044 0.000 0.943 106 D HN 0.617 nan 8.370 nan 0.000 0.488 107 S N -0.248 115.416 115.700 -0.060 0.000 2.400 107 S HA -0.072 4.399 4.470 0.001 0.000 0.232 107 S C 1.989 176.585 174.600 -0.007 0.000 1.025 107 S CA 1.547 59.730 58.200 -0.028 0.000 0.993 107 S CB -0.482 62.699 63.200 -0.032 0.000 0.808 107 S HN 0.350 nan 8.310 nan 0.000 0.478 108 G N 0.754 109.549 108.800 -0.008 0.000 2.184 108 G HA2 -0.236 3.725 3.960 0.001 0.000 0.264 108 G HA3 -0.236 3.725 3.960 0.001 0.000 0.264 108 G C 0.525 175.436 174.900 0.017 0.000 0.975 108 G CA 0.556 45.663 45.100 0.011 0.000 0.642 108 G HN 0.582 nan 8.290 nan 0.000 0.536 109 L N 0.053 121.286 121.223 0.016 0.000 2.590 109 L HA 0.363 4.704 4.340 0.001 0.000 0.227 109 L C 1.248 178.154 176.870 0.059 0.000 1.099 109 L CA 0.628 55.488 54.840 0.034 0.000 0.872 109 L CB 0.576 42.657 42.059 0.037 0.000 1.088 109 L HN 0.385 nan 8.230 nan 0.000 0.479 110 V N -4.475 115.470 119.914 0.051 0.000 2.555 110 V HA 0.399 4.520 4.120 0.001 0.000 0.302 110 V C -0.198 175.932 176.094 0.060 0.000 1.038 110 V CA -0.570 61.782 62.300 0.087 0.000 0.887 110 V CB 1.941 33.829 31.823 0.109 0.000 0.991 110 V HN 0.040 nan 8.190 nan 0.000 0.434 111 D N 3.486 123.930 120.400 0.073 0.000 2.271 111 D HA 0.257 4.898 4.640 0.001 0.000 0.206 111 D C 0.344 176.650 176.300 0.010 0.000 0.967 111 D CA 1.191 55.219 54.000 0.047 0.000 0.867 111 D CB 0.141 40.973 40.800 0.053 0.000 0.960 111 D HN 0.653 nan 8.370 nan 0.000 0.509 112 M N 0.627 120.252 119.600 0.042 0.000 2.484 112 M HA 0.428 4.909 4.480 0.001 0.000 0.289 112 M C -1.332 175.024 176.300 0.093 0.000 1.206 112 M CA -0.917 54.396 55.300 0.022 0.000 0.892 112 M CB 3.167 35.781 32.600 0.023 0.000 1.712 112 M HN -0.181 nan 8.290 nan 0.000 0.462 113 I N -1.959 118.656 120.570 0.074 0.000 2.646 113 I HA 0.650 4.821 4.170 0.001 0.000 0.299 113 I C -1.188 175.006 176.117 0.127 0.000 1.036 113 I CA -0.614 60.767 61.300 0.134 0.000 1.074 113 I CB 2.097 40.138 38.000 0.068 0.000 1.258 113 I HN 0.576 nan 8.210 nan 0.000 0.430 114 D N 6.076 126.580 120.400 0.173 0.000 2.280 114 D HA 0.477 5.118 4.640 0.001 0.000 0.236 114 D C -1.263 175.148 176.300 0.185 0.000 1.082 114 D CA -0.208 53.893 54.000 0.169 0.000 0.834 114 D CB 1.589 42.502 40.800 0.187 0.000 1.100 114 D HN 0.571 nan 8.370 nan 0.000 0.486 115 L N 3.253 124.576 121.223 0.167 0.000 2.341 115 L HA 0.343 4.684 4.340 0.001 0.000 0.278 115 L C 0.384 177.384 176.870 0.216 0.000 1.005 115 L CA -0.868 54.104 54.840 0.220 0.000 0.818 115 L CB 2.111 44.246 42.059 0.126 0.000 1.259 115 L HN 0.267 nan 8.230 nan 0.000 0.418 116 E N 2.049 122.420 120.200 0.285 0.000 2.316 116 E HA 0.011 4.362 4.350 0.001 0.000 0.275 116 E C 0.635 177.271 176.600 0.060 0.000 1.029 116 E CA -0.402 56.089 56.400 0.152 0.000 0.871 116 E CB 1.667 31.440 29.700 0.121 0.000 1.022 116 E HN 0.414 nan 8.360 nan 0.000 0.418 117 L N 3.797 124.985 121.223 -0.059 0.000 2.051 117 L HA -0.207 4.133 4.340 0.001 0.000 0.214 117 L C 1.072 177.770 176.870 -0.286 0.000 1.076 117 L CA 1.913 56.602 54.840 -0.252 0.000 0.758 117 L CB -0.200 41.549 42.059 -0.516 0.000 0.890 117 L HN 0.552 nan 8.230 nan 0.000 0.433 118 F N -0.625 119.352 119.950 0.044 0.000 2.693 118 F HA 0.123 4.655 4.527 0.007 0.000 0.303 118 F C 2.064 177.869 175.800 0.007 0.000 1.143 118 F CA 0.410 58.426 58.000 0.025 0.000 1.389 118 F CB -1.300 37.713 39.000 0.022 0.000 1.060 118 F HN -0.008 nan 8.300 nan 0.000 0.535 119 T N -0.512 114.115 114.554 0.121 0.000 2.746 119 T HA 0.179 4.529 4.350 0.001 0.000 0.267 119 T C 1.095 175.847 174.700 0.088 0.000 1.039 119 T CA 1.443 63.586 62.100 0.071 0.000 1.142 119 T CB -0.419 68.523 68.868 0.124 0.000 0.866 119 T HN 0.413 nan 8.240 nan 0.000 0.444 120 G N 0.664 109.522 108.800 0.097 0.000 2.404 120 G HA2 0.133 4.094 3.960 0.001 0.000 0.230 120 G HA3 0.133 4.094 3.960 0.001 0.000 0.230 120 G C -0.382 174.557 174.900 0.065 0.000 1.516 120 G CA -0.462 44.688 45.100 0.083 0.000 1.026 120 G HN -0.036 nan 8.290 nan 0.000 0.660 121 D N 1.340 121.776 120.400 0.059 0.000 2.133 121 D HA -0.120 4.521 4.640 0.001 0.000 0.192 121 D C 1.879 178.200 176.300 0.035 0.000 1.001 121 D CA 1.847 55.871 54.000 0.040 0.000 0.844 121 D CB 0.203 41.028 40.800 0.041 0.000 0.944 121 D HN 0.505 nan 8.370 nan 0.000 0.447 122 D N 0.296 120.717 120.400 0.036 0.000 2.117 122 D HA -0.099 4.541 4.640 0.001 0.000 0.198 122 D C 1.959 178.275 176.300 0.025 0.000 0.982 122 D CA 0.760 54.777 54.000 0.028 0.000 0.828 122 D CB -0.284 40.531 40.800 0.026 0.000 0.967 122 D HN 0.359 nan 8.370 nan 0.000 0.464 123 E N -0.065 120.153 120.200 0.030 0.000 2.152 123 E HA -0.065 4.286 4.350 0.001 0.000 0.192 123 E C 2.180 178.797 176.600 0.029 0.000 0.983 123 E CA 0.187 56.603 56.400 0.026 0.000 0.818 123 E CB 0.278 30.002 29.700 0.039 0.000 0.758 123 E HN 0.022 nan 8.360 nan 0.000 0.467 124 V N 1.405 121.344 119.914 0.042 0.000 2.270 124 V HA -0.280 3.841 4.120 0.001 0.000 0.245 124 V C 2.080 178.182 176.094 0.014 0.000 1.043 124 V CA 1.752 64.075 62.300 0.038 0.000 1.014 124 V CB -0.335 31.514 31.823 0.042 0.000 0.645 124 V HN 0.183 nan 8.190 nan 0.000 0.447 125 K N 0.181 120.591 120.400 0.016 0.000 2.044 125 K HA -0.208 4.113 4.320 0.001 0.000 0.210 125 K C 2.296 178.903 176.600 0.011 0.000 1.049 125 K CA 1.677 57.972 56.287 0.014 0.000 0.927 125 K CB -0.495 32.019 32.500 0.023 0.000 0.713 125 K HN 0.478 nan 8.250 nan 0.000 0.443 126 A N 0.790 123.618 122.820 0.014 0.000 1.902 126 A HA -0.160 4.161 4.320 0.001 0.000 0.217 126 A C 2.192 179.788 177.584 0.020 0.000 1.181 126 A CA 2.121 54.169 52.037 0.018 0.000 0.623 126 A CB -0.859 18.143 19.000 0.004 0.000 0.818 126 A HN 0.304 nan 8.150 nan 0.000 0.443 127 T N -0.616 113.935 114.554 -0.006 0.000 2.857 127 T HA -0.049 4.302 4.350 0.001 0.000 0.266 127 T C 1.847 176.536 174.700 -0.018 0.000 1.048 127 T CA 1.226 63.318 62.100 -0.013 0.000 1.139 127 T CB -0.323 68.516 68.868 -0.049 0.000 0.874 127 T HN 0.141 nan 8.240 nan 0.000 0.455 128 V N 1.736 121.603 119.914 -0.079 0.000 2.332 128 V HA -0.137 3.984 4.120 0.001 0.000 0.248 128 V C 2.878 178.773 176.094 -0.331 0.000 1.055 128 V CA 2.066 64.218 62.300 -0.247 0.000 1.038 128 V CB -1.362 30.341 31.823 -0.201 0.000 0.651 128 V HN 0.597 nan 8.190 nan 0.000 0.450 129 G N -1.696 107.052 108.800 -0.088 0.000 2.440 129 G HA2 -0.343 3.617 3.960 0.001 0.000 0.218 129 G HA3 -0.343 3.617 3.960 0.001 0.000 0.218 129 G C 1.569 176.527 174.900 0.097 0.000 1.154 129 G CA 1.182 46.298 45.100 0.026 0.000 0.767 129 G HN 0.553 nan 8.290 nan 0.000 0.552 130 Y N 1.897 122.193 120.300 -0.007 0.000 2.200 130 Y HA 0.047 4.596 4.550 -0.002 0.000 0.290 130 Y C 2.953 178.918 175.900 0.107 0.000 1.137 130 Y CA 1.342 59.479 58.100 0.061 0.000 1.163 130 Y CB -0.304 38.145 38.460 -0.019 0.000 0.988 130 Y HN 0.255 nan 8.280 nan 0.000 0.518 131 A N -0.365 122.512 122.820 0.094 0.000 1.883 131 A HA -0.252 4.069 4.320 0.001 0.000 0.217 131 A C 1.935 179.609 177.584 0.150 0.000 1.186 131 A CA 2.098 54.161 52.037 0.044 0.000 0.624 131 A CB -1.351 17.634 19.000 -0.026 0.000 0.822 131 A HN 0.748 nan 8.150 nan 0.000 0.444 132 H N -0.879 118.259 119.070 0.113 0.000 2.387 132 H HA -0.141 4.407 4.556 -0.013 0.000 0.299 132 H C 2.275 177.622 175.328 0.032 0.000 1.099 132 H CA 1.340 57.462 56.048 0.122 0.000 1.315 132 H CB -0.012 29.813 29.762 0.105 0.000 1.380 132 H HN 0.609 nan 8.280 nan 0.000 0.513 133 Q N 0.002 119.868 119.800 0.111 0.000 2.291 133 Q HA -0.126 4.215 4.340 0.001 0.000 0.206 133 Q C 0.681 176.531 176.000 -0.250 0.000 0.976 133 Q CA 1.050 56.806 55.803 -0.077 0.000 0.875 133 Q CB 0.226 28.891 28.738 -0.121 0.000 0.927 133 Q HN 0.662 nan 8.270 nan 0.000 0.450 134 H N -0.991 117.990 119.070 -0.147 0.000 2.487 134 H HA 0.160 4.715 4.556 -0.002 0.000 0.290 134 H C -0.363 174.942 175.328 -0.038 0.000 1.081 134 H CA -0.245 55.717 56.048 -0.143 0.000 1.116 134 H CB 0.317 29.932 29.762 -0.245 0.000 1.560 134 H HN 0.127 nan 8.280 nan 0.000 0.548 135 N N 0.310 119.072 118.700 0.103 0.000 2.735 135 N HA -0.171 4.570 4.740 0.001 0.000 0.248 135 N C -1.423 174.266 175.510 0.299 0.000 1.083 135 N CA 0.490 53.633 53.050 0.155 0.000 0.703 135 N CB -1.265 37.234 38.487 0.019 0.000 1.005 135 N HN 0.132 nan 8.380 nan 0.000 0.550 136 V N 0.252 120.334 119.914 0.281 0.000 2.448 136 V HA 0.831 4.952 4.120 0.001 0.000 0.295 136 V C 0.753 176.859 176.094 0.020 0.000 1.025 136 V CA -0.500 61.868 62.300 0.114 0.000 0.859 136 V CB 1.459 33.313 31.823 0.052 0.000 0.988 136 V HN 0.414 nan 8.190 nan 0.000 0.431 137 A N 4.660 127.245 122.820 -0.391 0.000 2.322 137 A HA 0.761 5.081 4.320 0.001 0.000 0.269 137 A C -0.441 177.057 177.584 -0.143 0.000 1.094 137 A CA -0.352 51.347 52.037 -0.563 0.000 0.807 137 A CB 0.901 19.358 19.000 -0.905 0.000 1.047 137 A HN 0.715 nan 8.150 nan 0.000 0.487 138 V N 2.898 122.795 119.914 -0.029 0.000 2.444 138 V HA 0.305 4.425 4.120 0.001 0.000 0.294 138 V C -0.297 175.821 176.094 0.040 0.000 1.022 138 V CA -0.159 62.153 62.300 0.020 0.000 0.850 138 V CB 1.312 33.145 31.823 0.018 0.000 0.992 138 V HN 0.714 nan 8.190 nan 0.000 0.426 139 I N 5.381 125.984 120.570 0.054 0.000 2.325 139 I HA 0.415 4.586 4.170 0.001 0.000 0.291 139 I C 0.015 176.182 176.117 0.085 0.000 1.019 139 I CA -0.037 61.308 61.300 0.074 0.000 1.302 139 I CB 1.343 39.404 38.000 0.102 0.000 1.401 139 I HN 0.563 nan 8.210 nan 0.000 0.485 140 M N 6.929 126.571 119.600 0.069 0.000 2.268 140 M HA 0.404 4.884 4.480 0.001 0.000 0.344 140 M C -0.349 175.984 176.300 0.055 0.000 1.106 140 M CA -0.153 55.183 55.300 0.060 0.000 1.010 140 M CB 1.309 33.928 32.600 0.031 0.000 1.649 140 M HN 0.695 nan 8.290 nan 0.000 0.443 141 S N 4.018 119.762 115.700 0.073 0.000 2.599 141 S HA 0.664 5.135 4.470 0.001 0.000 0.294 141 S C -1.172 173.464 174.600 0.060 0.000 1.094 141 S CA -0.917 57.329 58.200 0.076 0.000 0.931 141 S CB 1.956 65.259 63.200 0.172 0.000 1.093 141 S HN 0.866 nan 8.310 nan 0.000 0.488 142 N N 0.359 119.072 118.700 0.021 0.000 2.324 142 N HA 0.350 5.090 4.740 0.001 0.000 0.285 142 N C -2.181 173.300 175.510 -0.048 0.000 1.076 142 N CA -0.270 52.817 53.050 0.060 0.000 0.864 142 N CB 1.794 40.293 38.487 0.021 0.000 1.632 142 N HN 0.822 nan 8.380 nan 0.000 0.478 143 H N 0.275 119.359 119.070 0.024 0.000 2.690 143 H HA 0.379 4.933 4.556 -0.004 0.000 0.368 143 H C -1.266 174.034 175.328 -0.048 0.000 1.150 143 H CA -0.452 55.540 56.048 -0.093 0.000 1.174 143 H CB 1.971 31.680 29.762 -0.088 0.000 1.684 143 H HN 0.357 nan 8.280 nan 0.000 0.538 144 D N 2.666 123.022 120.400 -0.073 0.000 2.402 144 D HA 0.095 4.736 4.640 0.001 0.000 0.252 144 D C -0.444 175.742 176.300 -0.189 0.000 1.294 144 D CA -0.338 53.646 54.000 -0.027 0.000 0.948 144 D CB 0.391 41.188 40.800 -0.006 0.000 1.202 144 D HN 0.413 nan 8.370 nan 0.000 0.561 145 F N 1.541 121.355 119.950 -0.227 0.000 2.811 145 F HA 0.090 4.617 4.527 -0.000 0.000 0.301 145 F C 1.782 177.174 175.800 -0.681 0.000 1.151 145 F CA 0.505 58.223 58.000 -0.470 0.000 1.412 145 F CB 0.358 39.009 39.000 -0.582 0.000 1.113 145 F HN 0.478 nan 8.300 nan 0.000 0.579 146 H N -0.893 118.254 119.070 0.129 0.000 3.457 146 H HA 0.261 4.819 4.556 0.003 0.000 0.255 146 H C 0.447 175.795 175.328 0.034 0.000 1.082 146 H CA 0.237 56.332 56.048 0.079 0.000 1.189 146 H CB 0.653 30.456 29.762 0.069 0.000 1.511 146 H HN 0.202 nan 8.280 nan 0.000 0.527 147 K N 0.134 120.587 120.400 0.089 0.000 2.571 147 K HA 0.420 4.740 4.320 0.001 0.000 0.289 147 K C -1.322 175.279 176.600 0.001 0.000 1.028 147 K CA -0.766 55.548 56.287 0.045 0.000 0.895 147 K CB 1.813 34.348 32.500 0.057 0.000 1.534 147 K HN -0.235 nan 8.250 nan 0.000 0.421 148 T N 2.940 117.490 114.554 -0.006 0.000 2.821 148 T HA 0.359 4.710 4.350 0.001 0.000 0.307 148 T C -2.534 172.160 174.700 -0.010 0.000 1.034 148 T CA -1.233 60.854 62.100 -0.022 0.000 0.953 148 T CB 1.116 69.966 68.868 -0.031 0.000 0.968 148 T HN 0.378 nan 8.240 nan 0.000 0.462 149 P HA 0.301 nan 4.420 nan 0.000 0.271 149 P C -0.261 177.037 177.300 -0.003 0.000 1.233 149 P CA -0.525 62.577 63.100 0.003 0.000 0.789 149 P CB 0.377 32.087 31.700 0.016 0.000 0.951 150 A N 1.273 124.093 122.820 0.000 0.000 2.520 150 A HA 0.303 4.624 4.320 0.001 0.000 0.235 150 A C 1.712 179.293 177.584 -0.006 0.000 1.065 150 A CA 0.467 52.502 52.037 -0.004 0.000 0.764 150 A CB -0.633 18.366 19.000 -0.002 0.000 1.002 150 A HN 0.604 nan 8.150 nan 0.000 0.502 151 A N 1.383 124.196 122.820 -0.012 0.000 1.917 151 A HA -0.213 4.108 4.320 0.001 0.000 0.219 151 A C 1.792 179.370 177.584 -0.010 0.000 1.182 151 A CA 2.324 54.352 52.037 -0.015 0.000 0.633 151 A CB -0.748 18.241 19.000 -0.020 0.000 0.819 151 A HN 1.105 nan 8.150 nan 0.000 0.448 152 E N 0.187 120.382 120.200 -0.008 0.000 2.153 152 E HA -0.208 4.143 4.350 0.001 0.000 0.194 152 E C 1.669 178.273 176.600 0.006 0.000 0.988 152 E CA 1.695 58.090 56.400 -0.007 0.000 0.811 152 E CB -0.377 29.319 29.700 -0.007 0.000 0.746 152 E HN 0.620 nan 8.360 nan 0.000 0.466 153 E N 0.922 121.130 120.200 0.014 0.000 2.076 153 E HA -0.033 4.317 4.350 0.001 0.000 0.190 153 E C 1.925 178.547 176.600 0.038 0.000 0.979 153 E CA 1.208 57.628 56.400 0.033 0.000 0.807 153 E CB -0.310 29.412 29.700 0.036 0.000 0.761 153 E HN 0.444 nan 8.360 nan 0.000 0.454 154 I N -0.133 120.449 120.570 0.021 0.000 2.163 154 I HA -0.277 3.894 4.170 0.001 0.000 0.243 154 I C 2.199 178.325 176.117 0.015 0.000 1.085 154 I CA 0.996 62.304 61.300 0.014 0.000 1.347 154 I CB -0.294 37.703 38.000 -0.005 0.000 1.044 154 I HN 0.046 nan 8.210 nan 0.000 0.408 155 V N 0.350 120.270 119.914 0.010 0.000 2.343 155 V HA -0.299 3.822 4.120 0.001 0.000 0.247 155 V C 2.455 178.564 176.094 0.025 0.000 1.051 155 V CA 1.970 64.277 62.300 0.011 0.000 1.036 155 V CB -0.702 31.112 31.823 -0.015 0.000 0.654 155 V HN 0.435 nan 8.190 nan 0.000 0.451 156 Q N 0.682 120.498 119.800 0.026 0.000 2.096 156 Q HA -0.215 4.125 4.340 0.001 0.000 0.204 156 Q C 2.266 178.290 176.000 0.040 0.000 0.982 156 Q CA 1.941 57.767 55.803 0.039 0.000 0.850 156 Q CB -0.334 28.433 28.738 0.047 0.000 0.901 156 Q HN 0.568 nan 8.270 nan 0.000 0.422 157 R N -0.584 119.939 120.500 0.038 0.000 2.073 157 R HA -0.063 4.278 4.340 0.001 0.000 0.234 157 R C 2.473 178.762 176.300 -0.018 0.000 1.134 157 R CA 1.503 57.603 56.100 -0.000 0.000 0.952 157 R CB -0.468 29.842 30.300 0.016 0.000 0.850 157 R HN 0.287 nan 8.270 nan 0.000 0.433 158 L N 0.262 121.491 121.223 0.010 0.000 2.046 158 L HA -0.186 4.155 4.340 0.001 0.000 0.208 158 L C 2.610 179.508 176.870 0.047 0.000 1.077 158 L CA 1.463 56.318 54.840 0.024 0.000 0.747 158 L CB -0.366 41.718 42.059 0.041 0.000 0.896 158 L HN 0.154 nan 8.230 nan 0.000 0.432 159 R N -0.079 120.463 120.500 0.070 0.000 2.081 159 R HA -0.197 4.144 4.340 0.001 0.000 0.235 159 R C 2.327 178.661 176.300 0.057 0.000 1.131 159 R CA 1.287 57.447 56.100 0.100 0.000 0.960 159 R CB -0.239 30.138 30.300 0.128 0.000 0.856 159 R HN 0.078 nan 8.270 nan 0.000 0.436 160 K N 1.054 121.471 120.400 0.028 0.000 2.057 160 K HA -0.061 4.259 4.320 0.001 0.000 0.207 160 K C 1.925 178.518 176.600 -0.011 0.000 1.049 160 K CA 1.535 57.824 56.287 0.003 0.000 0.931 160 K CB -0.108 32.377 32.500 -0.025 0.000 0.714 160 K HN 0.057 nan 8.250 nan 0.000 0.440 161 M N 0.247 119.833 119.600 -0.023 0.000 2.108 161 M HA -0.227 4.254 4.480 0.001 0.000 0.261 161 M C 2.291 178.601 176.300 0.017 0.000 1.066 161 M CA 1.781 57.072 55.300 -0.015 0.000 1.107 161 M CB -0.345 32.246 32.600 -0.016 0.000 1.356 161 M HN 0.201 nan 8.290 nan 0.000 0.406 162 Q N 0.223 120.040 119.800 0.028 0.000 2.061 162 Q HA -0.215 4.126 4.340 0.001 0.000 0.204 162 Q C 1.902 177.922 176.000 0.034 0.000 0.984 162 Q CA 1.640 57.463 55.803 0.034 0.000 0.846 162 Q CB -0.263 28.491 28.738 0.027 0.000 0.902 162 Q HN 0.608 nan 8.270 nan 0.000 0.421 163 E N 0.525 120.744 120.200 0.031 0.000 2.118 163 E HA -0.163 4.187 4.350 0.001 0.000 0.195 163 E C 1.759 178.379 176.600 0.033 0.000 0.992 163 E CA 0.805 57.224 56.400 0.032 0.000 0.804 163 E CB -0.053 29.667 29.700 0.032 0.000 0.741 163 E HN 0.316 nan 8.360 nan 0.000 0.458 164 L N -0.594 120.645 121.223 0.028 0.000 2.599 164 L HA 0.105 4.446 4.340 0.001 0.000 0.230 164 L C 1.334 178.232 176.870 0.046 0.000 1.141 164 L CA 0.421 55.277 54.840 0.028 0.000 0.877 164 L CB 0.048 42.113 42.059 0.010 0.000 1.009 164 L HN 0.340 nan 8.230 nan 0.000 0.447 165 G N -0.279 108.562 108.800 0.068 0.000 2.159 165 G HA2 -0.230 3.731 3.960 0.001 0.000 0.227 165 G HA3 -0.230 3.731 3.960 0.001 0.000 0.227 165 G C 0.416 175.414 174.900 0.163 0.000 0.986 165 G CA -0.158 45.019 45.100 0.127 0.000 0.651 165 G HN 0.460 nan 8.290 nan 0.000 0.523 166 A N 0.407 123.287 122.820 0.099 0.000 2.546 166 A HA 0.447 4.768 4.320 0.001 0.000 0.243 166 A C 1.327 178.984 177.584 0.122 0.000 1.063 166 A CA 1.051 53.147 52.037 0.098 0.000 0.757 166 A CB 0.244 19.279 19.000 0.058 0.000 0.991 166 A HN 0.308 nan 8.150 nan 0.000 0.503 167 D N 1.252 121.737 120.400 0.142 0.000 2.149 167 D HA 0.001 4.642 4.640 0.001 0.000 0.201 167 D C 0.226 176.566 176.300 0.068 0.000 0.972 167 D CA 1.528 55.593 54.000 0.108 0.000 0.835 167 D CB 0.127 40.974 40.800 0.079 0.000 0.966 167 D HN 0.589 nan 8.370 nan 0.000 0.476 168 I N 1.536 122.141 120.570 0.058 0.000 2.517 168 I HA 0.207 4.378 4.170 0.001 0.000 0.280 168 I C -2.716 173.433 176.117 0.053 0.000 1.061 168 I CA -2.002 59.328 61.300 0.051 0.000 1.091 168 I CB 2.616 40.644 38.000 0.046 0.000 1.205 168 I HN -0.408 nan 8.210 nan 0.000 0.459 169 P HA 0.233 nan 4.420 nan 0.000 0.268 169 P C -0.784 176.537 177.300 0.036 0.000 1.205 169 P CA -0.107 63.015 63.100 0.036 0.000 0.771 169 P CB 0.699 32.418 31.700 0.032 0.000 0.858 170 M N 4.306 123.920 119.600 0.024 0.000 2.324 170 M HA 0.578 5.059 4.480 0.001 0.000 0.288 170 M C -1.895 174.373 176.300 -0.053 0.000 1.097 170 M CA -0.736 54.572 55.300 0.014 0.000 0.928 170 M CB 1.620 34.257 32.600 0.062 0.000 1.648 170 M HN 0.246 nan 8.290 nan 0.000 0.460 171 I N 3.687 124.200 120.570 -0.094 0.000 2.619 171 I HA 0.864 5.035 4.170 0.001 0.000 0.292 171 I C -1.641 174.319 176.117 -0.262 0.000 1.100 171 I CA -0.395 60.800 61.300 -0.176 0.000 1.043 171 I CB 2.046 39.987 38.000 -0.099 0.000 1.239 171 I HN 0.862 nan 8.210 nan 0.000 0.420 172 A N 7.360 129.905 122.820 -0.459 0.000 2.359 172 A HA 0.767 5.088 4.320 0.001 0.000 0.303 172 A C -1.241 176.100 177.584 -0.406 0.000 1.066 172 A CA -0.468 51.283 52.037 -0.477 0.000 0.730 172 A CB 1.444 20.007 19.000 -0.729 0.000 1.211 172 A HN 0.753 nan 8.150 nan 0.000 0.439 173 V N -0.081 119.667 119.914 -0.277 0.000 3.074 173 V HA 0.902 5.022 4.120 0.001 0.000 0.314 173 V C -0.476 175.499 176.094 -0.199 0.000 1.117 173 V CA -1.046 61.123 62.300 -0.218 0.000 1.014 173 V CB 1.890 33.637 31.823 -0.127 0.000 1.057 173 V HN 0.976 nan 8.190 nan 0.000 0.438 174 M N 4.810 124.316 119.600 -0.156 0.000 2.149 174 M HA 0.656 5.137 4.480 0.001 0.000 0.342 174 M C -2.773 173.496 176.300 -0.051 0.000 1.068 174 M CA -2.344 52.893 55.300 -0.104 0.000 0.991 174 M CB 1.729 34.282 32.600 -0.080 0.000 1.596 174 M HN 0.617 nan 8.290 nan 0.000 0.439 175 P HA 0.191 nan 4.420 nan 0.000 0.280 175 P C -1.131 176.164 177.300 -0.008 0.000 1.244 175 P CA 0.005 63.089 63.100 -0.027 0.000 0.784 175 P CB 0.865 32.546 31.700 -0.032 0.000 0.913 176 Q N 0.453 120.252 119.800 -0.002 0.000 2.350 176 Q HA 0.124 4.465 4.340 0.001 0.000 0.225 176 Q C 0.613 176.614 176.000 0.002 0.000 0.878 176 Q CA 0.515 56.323 55.803 0.008 0.000 0.935 176 Q CB 0.583 29.331 28.738 0.015 0.000 1.099 176 Q HN 0.616 nan 8.270 nan 0.000 0.527 177 T N -3.422 111.129 114.554 -0.005 0.000 2.865 177 T HA 0.337 4.687 4.350 0.001 0.000 0.294 177 T C 0.506 175.197 174.700 -0.014 0.000 1.119 177 T CA -0.928 61.167 62.100 -0.007 0.000 1.007 177 T CB 1.740 70.604 68.868 -0.008 0.000 1.225 177 T HN -0.309 nan 8.240 nan 0.000 0.515 178 K N 0.697 121.088 120.400 -0.014 0.000 2.057 178 K HA 0.035 4.356 4.320 0.001 0.000 0.207 178 K C 2.499 179.082 176.600 -0.027 0.000 1.049 178 K CA 1.619 57.894 56.287 -0.020 0.000 0.931 178 K CB -1.252 31.239 32.500 -0.016 0.000 0.714 178 K HN 0.773 nan 8.250 nan 0.000 0.440 179 A N 2.173 124.979 122.820 -0.024 0.000 1.986 179 A HA -0.214 4.107 4.320 0.001 0.000 0.220 179 A C 1.711 179.274 177.584 -0.035 0.000 1.171 179 A CA 2.005 54.025 52.037 -0.028 0.000 0.640 179 A CB -0.445 18.543 19.000 -0.021 0.000 0.811 179 A HN 0.218 nan 8.150 nan 0.000 0.451 180 D N -0.318 120.063 120.400 -0.031 0.000 2.144 180 D HA -0.099 4.542 4.640 0.001 0.000 0.199 180 D C 2.037 178.307 176.300 -0.051 0.000 0.984 180 D CA 1.347 55.326 54.000 -0.036 0.000 0.834 180 D CB -0.367 40.416 40.800 -0.029 0.000 0.955 180 D HN 0.257 nan 8.370 nan 0.000 0.465 181 V N 1.014 120.895 119.914 -0.054 0.000 2.343 181 V HA -0.222 3.899 4.120 0.001 0.000 0.247 181 V C 2.608 178.643 176.094 -0.099 0.000 1.051 181 V CA 1.166 63.423 62.300 -0.071 0.000 1.036 181 V CB -0.506 31.279 31.823 -0.064 0.000 0.654 181 V HN 0.221 nan 8.190 nan 0.000 0.451 182 L N -0.365 120.802 121.223 -0.093 0.000 2.141 182 L HA -0.150 4.191 4.340 0.001 0.000 0.209 182 L C 2.617 179.426 176.870 -0.101 0.000 1.094 182 L CA 1.711 56.482 54.840 -0.115 0.000 0.763 182 L CB -1.094 40.914 42.059 -0.085 0.000 0.908 182 L HN 0.347 nan 8.230 nan 0.000 0.437 183 T N 0.509 115.020 114.554 -0.071 0.000 2.708 183 T HA -0.183 4.167 4.350 0.001 0.000 0.266 183 T C 1.916 176.578 174.700 -0.063 0.000 1.037 183 T CA 1.144 63.210 62.100 -0.057 0.000 1.146 183 T CB -0.186 68.657 68.868 -0.041 0.000 0.865 183 T HN 0.184 nan 8.240 nan 0.000 0.435 184 L N 1.011 122.190 121.223 -0.074 0.000 2.046 184 L HA -0.006 4.334 4.340 0.001 0.000 0.208 184 L C 2.213 179.030 176.870 -0.087 0.000 1.077 184 L CA 1.744 56.540 54.840 -0.073 0.000 0.747 184 L CB -0.999 41.013 42.059 -0.078 0.000 0.896 184 L HN 0.337 nan 8.230 nan 0.000 0.432 185 L N -0.476 120.660 121.223 -0.145 0.000 2.083 185 L HA -0.216 4.125 4.340 0.001 0.000 0.209 185 L C 2.492 179.280 176.870 -0.137 0.000 1.083 185 L CA 1.642 56.347 54.840 -0.225 0.000 0.752 185 L CB -0.962 40.804 42.059 -0.489 0.000 0.899 185 L HN 0.253 nan 8.230 nan 0.000 0.433 186 T N -0.109 114.383 114.554 -0.103 0.000 2.746 186 T HA -0.165 4.186 4.350 0.001 0.000 0.267 186 T C 1.985 176.676 174.700 -0.014 0.000 1.039 186 T CA 1.405 63.480 62.100 -0.042 0.000 1.142 186 T CB -0.162 68.682 68.868 -0.040 0.000 0.866 186 T HN 0.458 nan 8.240 nan 0.000 0.444 187 A N 1.013 123.819 122.820 -0.023 0.000 1.969 187 A HA -0.080 4.241 4.320 0.001 0.000 0.218 187 A C 2.526 180.117 177.584 0.012 0.000 1.169 187 A CA 1.892 53.924 52.037 -0.009 0.000 0.635 187 A CB -1.090 17.901 19.000 -0.015 0.000 0.810 187 A HN 0.469 nan 8.150 nan 0.000 0.445 188 T N -0.223 114.340 114.554 0.016 0.000 2.708 188 T HA -0.134 4.217 4.350 0.001 0.000 0.266 188 T C 1.884 176.636 174.700 0.086 0.000 1.037 188 T CA 1.726 63.856 62.100 0.051 0.000 1.146 188 T CB -0.442 68.461 68.868 0.058 0.000 0.865 188 T HN 0.164 nan 8.240 nan 0.000 0.435 189 V N 1.444 121.421 119.914 0.105 0.000 2.307 189 V HA -0.151 3.969 4.120 0.001 0.000 0.245 189 V C 2.480 178.620 176.094 0.077 0.000 1.045 189 V CA 1.639 64.014 62.300 0.124 0.000 1.024 189 V CB -0.634 31.288 31.823 0.166 0.000 0.651 189 V HN 0.531 nan 8.190 nan 0.000 0.449 190 E N -0.459 119.766 120.200 0.041 0.000 2.085 190 E HA -0.302 4.048 4.350 0.001 0.000 0.194 190 E C 2.071 178.666 176.600 -0.008 0.000 0.994 190 E CA 1.861 58.260 56.400 -0.002 0.000 0.801 190 E CB -0.224 29.458 29.700 -0.030 0.000 0.743 190 E HN 0.505 nan 8.360 nan 0.000 0.453 191 M N 0.364 119.987 119.600 0.039 0.000 2.160 191 M HA -0.109 4.372 4.480 0.001 0.000 0.264 191 M C 2.094 178.511 176.300 0.195 0.000 1.073 191 M CA 1.539 56.906 55.300 0.111 0.000 1.142 191 M CB 0.148 32.809 32.600 0.101 0.000 1.358 191 M HN -0.121 nan 8.290 nan 0.000 0.422 192 Q N 0.747 120.627 119.800 0.134 0.000 2.096 192 Q HA -0.038 4.303 4.340 0.001 0.000 0.197 192 Q C 0.074 176.148 176.000 0.123 0.000 0.964 192 Q CA 0.782 56.660 55.803 0.124 0.000 0.838 192 Q CB -0.139 28.657 28.738 0.098 0.000 0.906 192 Q HN 0.655 nan 8.270 nan 0.000 0.444 193 E N 1.424 121.692 120.200 0.113 0.000 2.220 193 E HA -0.023 4.328 4.350 0.001 0.000 0.272 193 E C -0.441 176.227 176.600 0.114 0.000 1.099 193 E CA -0.158 56.297 56.400 0.092 0.000 0.907 193 E CB 0.198 29.941 29.700 0.072 0.000 1.022 193 E HN 0.058 nan 8.360 nan 0.000 0.428 194 R N 2.427 122.984 120.500 0.095 0.000 3.416 194 R HA -0.269 4.072 4.340 0.001 0.000 0.263 194 R C -0.686 175.718 176.300 0.173 0.000 1.053 194 R CA 1.334 57.492 56.100 0.097 0.000 0.705 194 R CB -2.368 27.977 30.300 0.076 0.000 1.124 194 R HN 0.825 nan 8.270 nan 0.000 0.444 195 Y N -1.942 118.370 120.300 0.020 0.000 3.299 195 Y HA 0.359 4.909 4.550 0.001 0.000 0.195 195 Y C 0.604 176.517 175.900 0.022 0.000 0.972 195 Y CA 0.493 58.605 58.100 0.020 0.000 1.633 195 Y CB -0.006 38.467 38.460 0.021 0.000 1.465 195 Y HN 0.203 nan 8.280 nan 0.000 0.367 196 A N 1.637 124.471 122.820 0.024 0.000 2.520 196 A HA 0.127 4.447 4.320 0.001 0.000 0.235 196 A C -0.011 177.522 177.584 -0.086 0.000 1.065 196 A CA 0.723 52.726 52.037 -0.055 0.000 0.764 196 A CB -0.313 18.724 19.000 0.062 0.000 1.002 196 A HN 0.575 nan 8.150 nan 0.000 0.502 197 D N 0.250 120.594 120.400 -0.094 0.000 2.501 197 D HA 0.174 4.815 4.640 0.001 0.000 0.226 197 D C 0.303 176.592 176.300 -0.017 0.000 1.198 197 D CA -0.226 53.737 54.000 -0.061 0.000 0.830 197 D CB -0.109 40.641 40.800 -0.083 0.000 1.014 197 D HN 0.694 nan 8.370 nan 0.000 0.496 198 R N -1.814 118.686 120.500 0.001 0.000 2.712 198 R HA 0.539 4.880 4.340 0.001 0.000 0.272 198 R C -3.421 172.898 176.300 0.033 0.000 1.032 198 R CA -1.555 54.559 56.100 0.024 0.000 0.874 198 R CB 0.012 30.331 30.300 0.032 0.000 1.256 198 R HN -0.280 nan 8.270 nan 0.000 0.468 199 P HA 0.246 nan 4.420 nan 0.000 0.272 199 P C -0.414 176.914 177.300 0.046 0.000 1.223 199 P CA -0.346 62.779 63.100 0.041 0.000 0.784 199 P CB 0.505 32.228 31.700 0.040 0.000 0.923 200 I N -1.312 119.287 120.570 0.049 0.000 2.892 200 I HA 0.645 4.816 4.170 0.001 0.000 0.306 200 I C -0.959 175.190 176.117 0.053 0.000 1.078 200 I CA -1.448 59.883 61.300 0.051 0.000 1.032 200 I CB 2.262 40.294 38.000 0.054 0.000 1.229 200 I HN 0.088 nan 8.210 nan 0.000 0.435 201 I N 3.253 123.856 120.570 0.055 0.000 2.436 201 I HA 0.510 4.681 4.170 0.001 0.000 0.289 201 I C -0.361 175.784 176.117 0.047 0.000 1.010 201 I CA -0.303 61.037 61.300 0.067 0.000 1.098 201 I CB 2.236 40.297 38.000 0.101 0.000 1.266 201 I HN 0.837 nan 8.210 nan 0.000 0.434 202 T N 4.622 119.202 114.554 0.043 0.000 2.896 202 T HA 0.871 5.222 4.350 0.001 0.000 0.297 202 T C -0.676 174.026 174.700 0.004 0.000 1.108 202 T CA -0.830 61.272 62.100 0.004 0.000 1.004 202 T CB 2.316 71.184 68.868 0.000 0.000 1.159 202 T HN 0.668 nan 8.240 nan 0.000 0.499 203 M N 0.169 119.742 119.600 -0.045 0.000 2.490 203 M HA 0.606 5.087 4.480 0.001 0.000 0.286 203 M C -1.618 174.627 176.300 -0.091 0.000 1.185 203 M CA -0.790 54.483 55.300 -0.045 0.000 0.912 203 M CB 1.943 34.530 32.600 -0.021 0.000 1.744 203 M HN 0.642 nan 8.290 nan 0.000 0.494 204 S N 3.210 118.866 115.700 -0.074 0.000 2.433 204 S HA 0.692 5.163 4.470 0.001 0.000 0.310 204 S C -0.316 174.239 174.600 -0.074 0.000 1.097 204 S CA -0.712 57.437 58.200 -0.084 0.000 1.103 204 S CB 0.760 63.918 63.200 -0.070 0.000 0.992 204 S HN 0.775 nan 8.310 nan 0.000 0.469 205 M N 3.256 122.797 119.600 -0.099 0.000 2.055 205 M HA 0.385 4.866 4.480 0.001 0.000 0.279 205 M C 0.705 176.984 176.300 -0.035 0.000 1.236 205 M CA 0.053 55.309 55.300 -0.074 0.000 1.074 205 M CB 0.619 33.146 32.600 -0.120 0.000 1.394 205 M HN 1.077 nan 8.290 nan 0.000 0.492 206 S N -0.885 114.810 115.700 -0.009 0.000 3.832 206 S HA -0.139 4.332 4.470 0.001 0.000 0.719 206 S C 0.178 174.781 174.600 0.004 0.000 1.382 206 S CA 0.541 58.745 58.200 0.006 0.000 1.406 206 S CB -0.465 62.739 63.200 0.007 0.000 0.425 206 S HN 0.848 nan 8.310 nan 0.000 0.834 207 K N 0.491 120.896 120.400 0.009 0.000 2.103 207 K HA -0.092 4.228 4.320 0.001 0.000 0.207 207 K C 2.316 178.918 176.600 0.003 0.000 1.048 207 K CA 1.968 58.260 56.287 0.008 0.000 0.930 207 K CB -0.765 31.741 32.500 0.010 0.000 0.716 207 K HN 0.702 nan 8.250 nan 0.000 0.444 208 T N 0.165 114.719 114.554 -0.001 0.000 2.833 208 T HA -0.111 4.240 4.350 0.001 0.000 0.269 208 T C 1.736 176.428 174.700 -0.014 0.000 1.054 208 T CA 1.510 63.606 62.100 -0.006 0.000 1.135 208 T CB -0.202 68.662 68.868 -0.008 0.000 0.869 208 T HN 0.470 nan 8.240 nan 0.000 0.466 209 G N 0.294 109.084 108.800 -0.017 0.000 3.141 209 G HA2 0.174 4.135 3.960 0.001 0.000 0.218 209 G HA3 0.174 4.135 3.960 0.001 0.000 0.218 209 G C 1.436 176.327 174.900 -0.015 0.000 1.170 209 G CA -0.173 44.912 45.100 -0.026 0.000 0.769 209 G HN 0.371 nan 8.290 nan 0.000 0.546 210 V N 0.911 120.824 119.914 -0.003 0.000 2.380 210 V HA -0.237 3.884 4.120 0.001 0.000 0.251 210 V C 2.599 178.701 176.094 0.015 0.000 1.063 210 V CA 1.630 63.936 62.300 0.010 0.000 1.055 210 V CB -0.334 31.497 31.823 0.014 0.000 0.657 210 V HN 0.453 nan 8.190 nan 0.000 0.455 211 I N 1.114 121.688 120.570 0.008 0.000 2.423 211 I HA -0.217 3.954 4.170 0.001 0.000 0.254 211 I C 2.608 178.737 176.117 0.020 0.000 1.151 211 I CA 1.922 63.232 61.300 0.016 0.000 1.421 211 I CB -0.352 37.652 38.000 0.006 0.000 1.079 211 I HN 0.476 nan 8.210 nan 0.000 0.431 212 S N 0.083 115.781 115.700 -0.003 0.000 2.447 212 S HA -0.124 4.347 4.470 0.001 0.000 0.233 212 S C 2.044 176.666 174.600 0.037 0.000 1.006 212 S CA 0.592 58.790 58.200 -0.003 0.000 0.957 212 S CB -0.574 62.606 63.200 -0.034 0.000 0.773 212 S HN 0.531 nan 8.310 nan 0.000 0.507 213 R N 0.313 120.838 120.500 0.041 0.000 2.275 213 R HA 0.338 4.678 4.340 0.001 0.000 0.199 213 R C 1.525 177.863 176.300 0.064 0.000 0.989 213 R CA 0.573 56.710 56.100 0.061 0.000 1.016 213 R CB -0.214 30.123 30.300 0.062 0.000 0.918 213 R HN 0.447 nan 8.270 nan 0.000 0.473 214 L N -1.092 120.170 121.223 0.065 0.000 2.537 214 L HA 0.289 4.629 4.340 0.001 0.000 0.224 214 L C 1.693 178.618 176.870 0.092 0.000 1.065 214 L CA 0.112 54.993 54.840 0.068 0.000 0.860 214 L CB 0.186 42.280 42.059 0.059 0.000 1.086 214 L HN 0.001 nan 8.230 nan 0.000 0.482 215 A N 0.310 123.209 122.820 0.131 0.000 2.415 215 A HA 0.336 4.657 4.320 0.001 0.000 0.248 215 A C 1.948 179.672 177.584 0.234 0.000 1.299 215 A CA 0.494 52.659 52.037 0.213 0.000 0.899 215 A CB -0.638 18.581 19.000 0.364 0.000 0.997 215 A HN 0.323 nan 8.150 nan 0.000 0.506 216 G N 0.009 108.898 108.800 0.149 0.000 2.448 216 G HA2 -0.243 3.717 3.960 0.001 0.000 0.219 216 G HA3 -0.243 3.717 3.960 0.001 0.000 0.219 216 G C 1.280 176.233 174.900 0.089 0.000 1.127 216 G CA 1.063 46.240 45.100 0.128 0.000 0.766 216 G HN 0.663 nan 8.290 nan 0.000 0.552 217 E N -0.402 119.834 120.200 0.060 0.000 2.072 217 E HA -0.072 4.279 4.350 0.001 0.000 0.191 217 E C 2.478 179.063 176.600 -0.026 0.000 0.985 217 E CA 1.068 57.487 56.400 0.033 0.000 0.801 217 E CB -0.136 29.599 29.700 0.058 0.000 0.750 217 E HN 0.214 nan 8.360 nan 0.000 0.452 218 V N -0.365 119.485 119.914 -0.108 0.000 2.346 218 V HA -0.136 3.984 4.120 0.001 0.000 0.244 218 V C 1.571 177.436 176.094 -0.381 0.000 1.037 218 V CA 1.476 63.587 62.300 -0.314 0.000 1.029 218 V CB -0.336 31.151 31.823 -0.560 0.000 0.663 218 V HN 0.294 nan 8.190 nan 0.000 0.454 219 F N 1.284 121.248 119.950 0.023 0.000 2.615 219 F HA 0.422 4.947 4.527 -0.003 0.000 0.297 219 F C 1.831 177.646 175.800 0.024 0.000 1.124 219 F CA 0.943 58.956 58.000 0.021 0.000 1.451 219 F CB -0.147 38.863 39.000 0.017 0.000 1.103 219 F HN 0.362 nan 8.300 nan 0.000 0.569 220 G N -0.066 108.819 108.800 0.141 0.000 2.141 220 G HA2 -0.189 3.772 3.960 0.001 0.000 0.164 220 G HA3 -0.189 3.772 3.960 0.001 0.000 0.164 220 G C 0.062 175.016 174.900 0.091 0.000 1.009 220 G CA 0.013 45.173 45.100 0.099 0.000 0.677 220 G HN 0.343 nan 8.290 nan 0.000 0.508 221 S N -0.007 115.752 115.700 0.097 0.000 2.438 221 S HA 0.707 5.178 4.470 0.001 0.000 0.293 221 S C 1.426 176.061 174.600 0.059 0.000 1.141 221 S CA 0.748 58.995 58.200 0.077 0.000 1.080 221 S CB 1.236 64.485 63.200 0.082 0.000 0.978 221 S HN 1.487 nan 8.310 nan 0.000 0.479 222 A N 3.960 126.809 122.820 0.047 0.000 2.169 222 A HA 0.636 4.957 4.320 0.001 0.000 0.212 222 A C 0.913 178.505 177.584 0.013 0.000 1.153 222 A CA 0.742 52.797 52.037 0.029 0.000 0.756 222 A CB -0.293 18.724 19.000 0.029 0.000 0.813 222 A HN 1.256 nan 8.150 nan 0.000 0.471 223 A N -2.435 120.395 122.820 0.017 0.000 2.599 223 A HA 0.709 5.030 4.320 0.001 0.000 0.290 223 A C -0.483 177.105 177.584 0.007 0.000 1.101 223 A CA 0.201 52.227 52.037 -0.019 0.000 0.674 223 A CB 0.797 19.757 19.000 -0.066 0.000 1.277 223 A HN 0.547 nan 8.150 nan 0.000 0.419 224 T N -0.421 114.108 114.554 -0.042 0.000 2.889 224 T HA 0.641 4.992 4.350 0.001 0.000 0.315 224 T C -1.889 172.793 174.700 -0.031 0.000 1.291 224 T CA -0.282 61.848 62.100 0.050 0.000 1.028 224 T CB 0.504 69.408 68.868 0.061 0.000 1.235 224 T HN 0.544 nan 8.240 nan 0.000 0.491 225 F N 1.887 121.848 119.950 0.019 0.000 2.421 225 F HA 0.724 5.259 4.527 0.015 0.000 0.337 225 F C 1.098 176.895 175.800 -0.006 0.000 1.105 225 F CA -0.097 57.909 58.000 0.010 0.000 1.049 225 F CB 1.977 40.989 39.000 0.019 0.000 1.139 225 F HN 0.750 nan 8.300 nan 0.000 0.479 226 G N 0.491 109.361 108.800 0.117 0.000 2.714 226 G HA2 0.752 4.713 3.960 0.001 0.000 0.292 226 G HA3 0.752 4.713 3.960 0.001 0.000 0.292 226 G C -1.853 173.040 174.900 -0.012 0.000 1.308 226 G CA -1.003 44.123 45.100 0.042 0.000 0.964 226 G HN 0.835 nan 8.290 nan 0.000 0.484 227 A N -0.544 122.249 122.820 -0.045 0.000 2.337 227 A HA 0.690 5.011 4.320 0.001 0.000 0.329 227 A C 0.575 178.061 177.584 -0.164 0.000 1.146 227 A CA -0.511 51.469 52.037 -0.095 0.000 0.800 227 A CB 1.788 20.765 19.000 -0.039 0.000 1.220 227 A HN 0.748 nan 8.150 nan 0.000 0.472 228 V N 1.777 121.512 119.914 -0.297 0.000 2.391 228 V HA 0.032 4.152 4.120 0.001 0.000 0.237 228 V C 1.854 177.871 176.094 -0.128 0.000 1.046 228 V CA 1.425 63.538 62.300 -0.312 0.000 1.053 228 V CB -0.494 30.905 31.823 -0.706 0.000 0.704 228 V HN 0.862 nan 8.190 nan 0.000 0.475 229 K N 0.215 120.574 120.400 -0.068 0.000 3.038 229 K HA 0.286 4.607 4.320 0.001 0.000 0.232 229 K C 0.720 177.325 176.600 0.009 0.000 1.124 229 K CA -0.174 56.120 56.287 0.010 0.000 1.232 229 K CB -0.219 32.323 32.500 0.070 0.000 1.767 229 K HN 0.130 nan 8.250 nan 0.000 0.463 230 K N 1.287 121.707 120.400 0.034 0.000 2.218 230 K HA 0.344 4.665 4.320 0.001 0.000 0.276 230 K C -0.675 175.934 176.600 0.015 0.000 1.022 230 K CA -0.179 56.123 56.287 0.024 0.000 0.946 230 K CB 1.259 33.776 32.500 0.030 0.000 1.000 230 K HN 0.316 nan 8.250 nan 0.000 0.468 231 A N 1.904 124.731 122.820 0.013 0.000 2.371 231 A HA 0.133 4.454 4.320 0.001 0.000 0.257 231 A C 0.755 178.350 177.584 0.017 0.000 1.089 231 A CA -0.025 52.022 52.037 0.016 0.000 0.794 231 A CB 0.442 19.454 19.000 0.021 0.000 1.029 231 A HN 0.878 nan 8.150 nan 0.000 0.488 232 S N 0.138 115.850 115.700 0.019 0.000 2.548 232 S HA 0.526 4.997 4.470 0.001 0.000 0.215 232 S C 0.443 175.055 174.600 0.020 0.000 0.976 232 S CA 0.414 58.618 58.200 0.006 0.000 0.908 232 S CB -0.202 62.998 63.200 0.001 0.000 0.781 232 S HN 1.935 nan 8.310 nan 0.000 0.519 233 A N 1.183 124.021 122.820 0.031 0.000 2.594 233 A HA 0.709 5.030 4.320 0.001 0.000 0.296 233 A C -3.364 174.257 177.584 0.060 0.000 1.061 233 A CA -1.573 50.511 52.037 0.077 0.000 0.689 233 A CB 0.421 19.460 19.000 0.065 0.000 1.280 233 A HN 0.107 nan 8.150 nan 0.000 0.406 234 P HA 0.395 nan 4.420 nan 0.000 0.268 234 P C 1.093 178.413 177.300 0.032 0.000 1.204 234 P CA 1.940 65.071 63.100 0.052 0.000 0.768 234 P CB 0.849 32.587 31.700 0.064 0.000 0.842 235 G N 1.485 110.301 108.800 0.026 0.000 2.232 235 G HA2 -0.217 3.744 3.960 0.001 0.000 0.226 235 G HA3 -0.217 3.744 3.960 0.001 0.000 0.226 235 G C 0.081 174.997 174.900 0.028 0.000 0.996 235 G CA -0.444 44.669 45.100 0.021 0.000 0.626 235 G HN 0.570 nan 8.290 nan 0.000 0.509 236 Q N 1.025 120.846 119.800 0.035 0.000 2.337 236 Q HA 0.524 4.865 4.340 0.001 0.000 0.270 236 Q C 1.033 177.051 176.000 0.030 0.000 1.002 236 Q CA 0.646 56.477 55.803 0.047 0.000 0.888 236 Q CB 0.936 29.708 28.738 0.057 0.000 1.222 236 Q HN 0.799 nan 8.270 nan 0.000 0.400 237 I N -1.647 118.941 120.570 0.029 0.000 3.076 237 I HA 0.520 4.691 4.170 0.001 0.000 0.313 237 I C 0.165 176.286 176.117 0.007 0.000 1.053 237 I CA -1.228 60.083 61.300 0.017 0.000 1.048 237 I CB 1.569 39.581 38.000 0.019 0.000 1.264 237 I HN 0.540 nan 8.210 nan 0.000 0.498 238 S N 1.719 117.419 115.700 -0.000 0.000 2.558 238 S HA 0.060 4.531 4.470 0.001 0.000 0.288 238 S C 1.254 175.847 174.600 -0.011 0.000 1.318 238 S CA -0.254 57.938 58.200 -0.013 0.000 1.056 238 S CB 1.242 64.436 63.200 -0.009 0.000 0.853 238 S HN 0.878 nan 8.310 nan 0.000 0.505 239 V N 0.989 120.886 119.914 -0.029 0.000 2.392 239 V HA -0.100 4.020 4.120 0.001 0.000 0.249 239 V C 2.652 178.752 176.094 0.010 0.000 1.059 239 V CA 1.857 64.150 62.300 -0.011 0.000 1.051 239 V CB -2.118 29.694 31.823 -0.018 0.000 0.658 239 V HN 1.050 nan 8.190 nan 0.000 0.455 240 A N 0.685 123.509 122.820 0.007 0.000 1.877 240 A HA -0.233 4.088 4.320 0.001 0.000 0.216 240 A C 1.980 179.572 177.584 0.013 0.000 1.186 240 A CA 2.120 54.164 52.037 0.012 0.000 0.620 240 A CB -0.903 18.104 19.000 0.010 0.000 0.822 240 A HN 0.572 nan 8.150 nan 0.000 0.443 241 D N -0.528 119.879 120.400 0.011 0.000 2.117 241 D HA -0.114 4.527 4.640 0.001 0.000 0.197 241 D C 1.843 178.153 176.300 0.018 0.000 0.987 241 D CA 1.123 55.131 54.000 0.014 0.000 0.829 241 D CB -0.416 40.392 40.800 0.013 0.000 0.961 241 D HN 0.310 nan 8.370 nan 0.000 0.460 242 L N 1.045 122.279 121.223 0.018 0.000 1.989 242 L HA -0.156 4.184 4.340 0.001 0.000 0.211 242 L C 2.303 179.186 176.870 0.021 0.000 1.071 242 L CA 1.718 56.571 54.840 0.022 0.000 0.749 242 L CB -0.523 41.550 42.059 0.023 0.000 0.890 242 L HN -0.174 nan 8.230 nan 0.000 0.431 243 R N -0.981 119.530 120.500 0.018 0.000 2.096 243 R HA -0.129 4.212 4.340 0.001 0.000 0.235 243 R C 2.148 178.458 176.300 0.017 0.000 1.127 243 R CA 2.065 58.173 56.100 0.014 0.000 0.968 243 R CB -0.900 29.407 30.300 0.011 0.000 0.861 243 R HN 0.454 nan 8.270 nan 0.000 0.440 244 T N -0.282 114.283 114.554 0.018 0.000 2.684 244 T HA -0.136 4.215 4.350 0.001 0.000 0.267 244 T C 1.747 176.462 174.700 0.025 0.000 1.036 244 T CA 1.750 63.862 62.100 0.020 0.000 1.148 244 T CB -0.286 68.593 68.868 0.018 0.000 0.863 244 T HN 0.037 nan 8.240 nan 0.000 0.436 245 V N 1.477 121.407 119.914 0.027 0.000 2.307 245 V HA -0.086 4.035 4.120 0.001 0.000 0.245 245 V C 2.523 178.641 176.094 0.040 0.000 1.045 245 V CA 1.354 63.674 62.300 0.033 0.000 1.024 245 V CB -0.762 31.081 31.823 0.034 0.000 0.651 245 V HN 0.432 nan 8.190 nan 0.000 0.449 246 L N -0.150 121.095 121.223 0.037 0.000 2.042 246 L HA -0.206 4.134 4.340 0.001 0.000 0.210 246 L C 2.633 179.538 176.870 0.059 0.000 1.076 246 L CA 2.050 56.914 54.840 0.040 0.000 0.749 246 L CB -1.079 40.991 42.059 0.019 0.000 0.893 246 L HN 0.358 nan 8.230 nan 0.000 0.432 247 T N 0.049 114.632 114.554 0.049 0.000 2.777 247 T HA -0.105 4.245 4.350 0.001 0.000 0.266 247 T C 1.931 176.681 174.700 0.083 0.000 1.040 247 T CA 1.149 63.293 62.100 0.072 0.000 1.141 247 T CB -0.159 68.736 68.868 0.045 0.000 0.868 247 T HN 0.182 nan 8.240 nan 0.000 0.444 248 I N 0.817 121.419 120.570 0.054 0.000 2.208 248 I HA -0.148 4.023 4.170 0.001 0.000 0.245 248 I C 2.097 178.239 176.117 0.042 0.000 1.097 248 I CA 1.304 62.629 61.300 0.040 0.000 1.363 248 I CB -0.310 37.708 38.000 0.030 0.000 1.051 248 I HN 0.211 nan 8.210 nan 0.000 0.413 249 L N -0.620 120.637 121.223 0.056 0.000 2.313 249 L HA -0.178 4.163 4.340 0.001 0.000 0.214 249 L C 2.522 179.432 176.870 0.067 0.000 1.119 249 L CA 0.869 55.739 54.840 0.051 0.000 0.809 249 L CB -0.688 41.403 42.059 0.054 0.000 0.933 249 L HN 0.328 nan 8.230 nan 0.000 0.449 250 H N -0.213 118.855 119.070 -0.004 0.000 2.448 250 H HA 0.066 4.626 4.556 0.006 0.000 0.292 250 H C 1.189 176.512 175.328 -0.010 0.000 1.035 250 H CA 0.655 56.698 56.048 -0.008 0.000 1.349 250 H CB 0.334 30.093 29.762 -0.005 0.000 1.425 250 H HN 0.300 nan 8.280 nan 0.000 0.539 251 Q N 0.000 119.767 119.800 -0.056 0.000 2.315 251 Q HA 0.000 4.341 4.340 0.001 0.000 0.214 251 Q CA 0.000 55.744 55.803 -0.098 0.000 1.022 251 Q CB 0.000 28.733 28.738 -0.009 0.000 1.108 251 Q HN 0.000 nan 8.270 nan 0.000 0.481