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 2tun_1_D DATA FIRST_RESID 7 DATA SEQUENCE TPSDKPVAHV VANPQAEGQL QWLNRRANAL LANGVELRDN QLVVPSEGLY DATA SEQUENCE LIYSQVLFKG QGcPSTHVLL THTISRIVVS YQTKVNLLSA IKSPcQRETP DATA SEQUENCE EGAEAKPWYE PIYLGGVFQL EKGDRLSAEI NRPDYLLFAE SGQVYFGIIA DATA SEQUENCE L 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 7 T HA 0.000 nan 4.350 nan 0.000 0.228 7 T C 0.000 174.705 174.700 0.008 0.000 1.109 7 T CA 0.000 62.106 62.100 0.009 0.000 1.349 7 T CB 0.000 68.872 68.868 0.007 0.000 0.612 8 P HA 0.041 nan 4.420 nan 0.000 0.208 8 P C 0.824 178.126 177.300 0.004 0.000 1.189 8 P CA 0.681 63.783 63.100 0.004 0.000 0.931 8 P CB -0.277 31.425 31.700 0.003 0.000 0.783 9 S N -0.468 115.235 115.700 0.006 0.000 2.558 9 S HA -0.063 4.407 4.470 0.000 0.000 0.288 9 S C 0.834 175.437 174.600 0.004 0.000 1.318 9 S CA -0.032 58.170 58.200 0.003 0.000 1.056 9 S CB 0.013 63.216 63.200 0.004 0.000 0.853 9 S HN 0.161 nan 8.310 nan 0.000 0.505 10 D N 2.518 122.918 120.400 0.000 0.000 2.340 10 D HA 0.100 4.740 4.640 0.000 0.000 0.220 10 D C 0.123 176.422 176.300 -0.001 0.000 1.039 10 D CA 0.360 54.360 54.000 0.001 0.000 0.866 10 D CB 0.164 40.963 40.800 -0.002 0.000 0.913 10 D HN 0.423 nan 8.370 nan 0.000 0.523 11 K N 1.154 121.551 120.400 -0.006 0.000 2.298 11 K HA 0.218 4.538 4.320 0.000 0.000 0.280 11 K C -2.443 174.165 176.600 0.013 0.000 1.032 11 K CA -1.780 54.496 56.287 -0.018 0.000 0.958 11 K CB 0.913 33.387 32.500 -0.044 0.000 0.978 11 K HN -0.016 nan 8.250 nan 0.000 0.472 12 P HA -0.077 nan 4.420 nan 0.000 0.259 12 P C -0.892 176.483 177.300 0.125 0.000 1.211 12 P CA -0.002 63.161 63.100 0.105 0.000 0.810 12 P CB 0.126 31.959 31.700 0.222 0.000 0.815 13 V N 1.433 121.390 119.914 0.072 0.000 2.444 13 V HA 0.904 5.024 4.120 0.000 0.000 0.294 13 V C -0.478 175.630 176.094 0.023 0.000 1.022 13 V CA -1.302 61.036 62.300 0.064 0.000 0.850 13 V CB 1.693 33.557 31.823 0.068 0.000 0.992 13 V HN 0.435 nan 8.190 nan 0.000 0.426 14 A N 3.515 126.318 122.820 -0.028 0.000 2.357 14 A HA 0.747 5.067 4.320 0.000 0.000 0.295 14 A C -1.011 176.488 177.584 -0.141 0.000 1.121 14 A CA -0.476 51.503 52.037 -0.096 0.000 0.742 14 A CB 0.795 19.679 19.000 -0.194 0.000 1.181 14 A HN 1.227 nan 8.150 nan 0.000 0.454 15 H N 1.906 120.911 119.070 -0.108 0.000 2.786 15 H HA 0.519 5.075 4.556 0.000 0.000 0.284 15 H C -0.752 174.553 175.328 -0.039 0.000 1.104 15 H CA -0.491 55.513 56.048 -0.073 0.000 1.339 15 H CB 1.145 30.923 29.762 0.026 0.000 1.427 15 H HN 0.679 nan 8.280 nan 0.000 0.497 16 V N 3.865 123.801 119.914 0.038 0.000 2.357 16 V HA 0.574 4.694 4.120 0.000 0.000 0.284 16 V C -0.253 176.058 176.094 0.361 0.000 1.018 16 V CA -0.822 61.572 62.300 0.157 0.000 0.841 16 V CB 0.951 32.792 31.823 0.031 0.000 0.991 16 V HN 0.447 nan 8.190 nan 0.000 0.437 17 V N 2.795 122.985 119.914 0.459 0.000 2.539 17 V HA 0.896 5.016 4.120 0.000 0.000 0.292 17 V C 0.964 177.385 176.094 0.544 0.000 1.045 17 V CA -0.405 62.230 62.300 0.559 0.000 0.945 17 V CB 0.881 32.940 31.823 0.393 0.000 0.993 17 V HN 1.589 nan 8.190 nan 0.000 0.464 18 A N 3.540 126.721 122.820 0.602 0.000 2.580 18 A HA 0.057 4.377 4.320 0.000 0.000 0.244 18 A C 0.760 178.354 177.584 0.017 0.000 1.045 18 A CA 0.253 52.428 52.037 0.231 0.000 0.761 18 A CB -0.435 18.769 19.000 0.341 0.000 0.962 18 A HN 1.017 nan 8.150 nan 0.000 0.512 19 N N 4.611 123.214 118.700 -0.161 0.000 2.405 19 N HA 0.090 4.830 4.740 0.000 0.000 0.260 19 N C -1.730 173.372 175.510 -0.680 0.000 1.152 19 N CA -1.499 51.391 53.050 -0.266 0.000 0.948 19 N CB 1.086 39.461 38.487 -0.187 0.000 1.111 19 N HN 0.378 nan 8.380 nan 0.000 0.485 20 P HA -0.027 nan 4.420 nan 0.000 0.242 20 P C 0.175 177.071 177.300 -0.673 0.000 1.197 20 P CA 0.737 63.187 63.100 -1.083 0.000 0.765 20 P CB 0.440 31.883 31.700 -0.429 0.000 0.936 21 Q N -0.140 119.398 119.800 -0.438 0.000 2.155 21 Q HA 0.455 4.795 4.340 0.000 0.000 0.273 21 Q C -0.482 175.394 176.000 -0.207 0.000 0.857 21 Q CA -0.269 55.384 55.803 -0.251 0.000 1.116 21 Q CB 0.246 28.890 28.738 -0.157 0.000 1.209 21 Q HN 0.005 nan 8.270 nan 0.000 0.460 22 A N 0.692 123.354 122.820 -0.263 0.000 2.273 22 A HA 0.344 4.664 4.320 0.000 0.000 0.320 22 A C -0.542 176.977 177.584 -0.108 0.000 1.358 22 A CA -0.461 51.474 52.037 -0.170 0.000 0.910 22 A CB 0.393 19.282 19.000 -0.186 0.000 1.159 22 A HN 0.358 nan 8.150 nan 0.000 0.526 23 E N 2.139 122.296 120.200 -0.070 0.000 2.351 23 E HA 0.330 4.680 4.350 0.000 0.000 0.266 23 E C 1.149 177.733 176.600 -0.028 0.000 1.031 23 E CA 0.842 57.220 56.400 -0.037 0.000 0.911 23 E CB 0.240 29.920 29.700 -0.033 0.000 0.986 23 E HN 1.257 nan 8.360 nan 0.000 0.446 24 G N 4.396 113.190 108.800 -0.011 0.000 2.356 24 G HA2 -0.304 3.656 3.960 0.000 0.000 0.296 24 G HA3 -0.304 3.656 3.960 0.000 0.000 0.296 24 G C -0.305 174.582 174.900 -0.022 0.000 1.022 24 G CA 1.063 46.153 45.100 -0.016 0.000 0.961 24 G HN 0.587 nan 8.290 nan 0.000 0.510 25 Q N -1.549 118.239 119.800 -0.020 0.000 2.403 25 Q HA 0.523 4.863 4.340 0.000 0.000 0.267 25 Q C -0.378 175.574 176.000 -0.079 0.000 0.991 25 Q CA -1.298 54.475 55.803 -0.050 0.000 0.906 25 Q CB 1.083 29.786 28.738 -0.057 0.000 1.422 25 Q HN 0.870 nan 8.270 nan 0.000 0.400 26 L N -0.057 121.081 121.223 -0.143 0.000 2.283 26 L HA 0.498 4.838 4.340 0.000 0.000 0.287 26 L C -0.565 175.999 176.870 -0.510 0.000 1.073 26 L CA -0.438 54.221 54.840 -0.300 0.000 0.822 26 L CB 0.859 42.685 42.059 -0.388 0.000 1.186 26 L HN 0.578 nan 8.230 nan 0.000 0.436 27 Q N 3.531 123.032 119.800 -0.498 0.000 2.257 27 Q HA 0.490 4.830 4.340 0.000 0.000 0.262 27 Q C -1.728 173.974 176.000 -0.495 0.000 0.997 27 Q CA -0.479 55.073 55.803 -0.418 0.000 0.873 27 Q CB 2.345 30.959 28.738 -0.207 0.000 1.312 27 Q HN 0.727 nan 8.270 nan 0.000 0.450 28 W N 2.359 123.712 121.300 0.088 0.000 2.683 28 W HA 0.540 5.201 4.660 0.000 0.000 0.329 28 W C -1.068 175.497 176.519 0.076 0.000 1.037 28 W CA -0.524 56.895 57.345 0.123 0.000 1.232 28 W CB 1.008 30.590 29.460 0.204 0.000 1.390 28 W HN 0.332 nan 8.180 nan 0.000 0.465 29 L N 2.814 124.224 121.223 0.312 0.000 2.322 29 L HA 0.533 4.873 4.340 0.000 0.000 0.252 29 L C 0.163 177.135 176.870 0.170 0.000 1.055 29 L CA -0.833 54.113 54.840 0.177 0.000 0.849 29 L CB 1.175 43.294 42.059 0.100 0.000 1.446 29 L HN 0.559 nan 8.230 nan 0.000 0.416 30 N N 0.058 118.823 118.700 0.108 0.000 3.223 30 N HA 0.370 5.110 4.740 0.000 0.000 0.350 30 N C -0.053 175.495 175.510 0.064 0.000 1.425 30 N CA -0.119 52.983 53.050 0.086 0.000 0.668 30 N CB 0.071 38.593 38.487 0.059 0.000 1.435 30 N HN 0.534 nan 8.380 nan 0.000 0.569 31 R N -1.278 119.248 120.500 0.043 0.000 3.989 31 R HA -0.276 4.064 4.340 0.000 0.000 0.335 31 R C -0.659 175.657 176.300 0.027 0.000 1.223 31 R CA 1.050 57.167 56.100 0.029 0.000 0.962 31 R CB -1.699 28.615 30.300 0.024 0.000 1.393 31 R HN 0.708 nan 8.270 nan 0.000 0.554 32 R N -0.556 119.966 120.500 0.037 0.000 2.828 32 R HA 0.548 4.888 4.340 0.000 0.000 0.264 32 R C 1.446 177.755 176.300 0.014 0.000 1.022 32 R CA 0.215 56.334 56.100 0.033 0.000 1.021 32 R CB 1.043 31.378 30.300 0.059 0.000 1.163 32 R HN 0.178 nan 8.270 nan 0.000 0.494 33 A N 1.871 124.694 122.820 0.006 0.000 2.268 33 A HA -0.338 3.982 4.320 0.000 0.000 0.292 33 A C 0.716 178.278 177.584 -0.037 0.000 4.069 33 A CA 2.448 54.475 52.037 -0.016 0.000 1.021 33 A CB -1.062 17.926 19.000 -0.021 0.000 0.480 33 A HN 0.758 nan 8.150 nan 0.000 0.425 34 N N -0.228 118.428 118.700 -0.074 0.000 2.765 34 N HA 0.487 5.227 4.740 0.000 0.000 0.277 34 N C -0.860 174.566 175.510 -0.140 0.000 1.750 34 N CA 0.668 53.656 53.050 -0.104 0.000 0.827 34 N CB 0.621 39.029 38.487 -0.132 0.000 1.200 34 N HN 0.841 nan 8.380 nan 0.000 0.494 35 A N 2.547 125.342 122.820 -0.041 0.000 2.540 35 A HA 0.409 4.729 4.320 0.000 0.000 0.340 35 A C 0.103 177.713 177.584 0.044 0.000 1.424 35 A CA -0.641 51.414 52.037 0.031 0.000 0.940 35 A CB -0.461 18.585 19.000 0.076 0.000 1.149 35 A HN 0.525 nan 8.150 nan 0.000 0.505 36 L N 1.167 122.426 121.223 0.059 0.000 2.272 36 L HA 0.723 5.063 4.340 0.000 0.000 0.284 36 L C -0.616 176.279 176.870 0.043 0.000 1.045 36 L CA -0.671 54.197 54.840 0.048 0.000 0.842 36 L CB 0.846 42.931 42.059 0.044 0.000 1.224 36 L HN 0.362 nan 8.230 nan 0.000 0.430 37 L N 4.118 125.354 121.223 0.022 0.000 2.719 37 L HA 0.654 4.994 4.340 0.000 0.000 0.236 37 L C 0.808 177.678 176.870 -0.001 0.000 1.221 37 L CA 0.101 54.938 54.840 -0.006 0.000 1.048 37 L CB 0.407 42.458 42.059 -0.013 0.000 1.364 37 L HN 0.829 nan 8.230 nan 0.000 0.447 38 A N 2.173 124.997 122.820 0.006 0.000 3.707 38 A HA 0.042 4.362 4.320 0.000 0.000 0.150 38 A C 0.671 178.260 177.584 0.009 0.000 1.404 38 A CA 0.321 52.364 52.037 0.010 0.000 0.977 38 A CB -0.580 18.430 19.000 0.017 0.000 1.174 38 A HN 0.676 nan 8.150 nan 0.000 0.547 39 N N 0.534 119.243 118.700 0.015 0.000 2.297 39 N HA 0.239 4.979 4.740 0.000 0.000 0.293 39 N C 0.946 176.471 175.510 0.024 0.000 1.263 39 N CA 1.185 54.247 53.050 0.020 0.000 1.131 39 N CB -0.506 37.996 38.487 0.026 0.000 1.491 39 N HN 1.008 nan 8.380 nan 0.000 0.486 40 G N -0.370 108.438 108.800 0.014 0.000 2.353 40 G HA2 -0.353 3.607 3.960 0.000 0.000 0.258 40 G HA3 -0.353 3.607 3.960 0.000 0.000 0.258 40 G C 0.309 175.208 174.900 -0.001 0.000 1.013 40 G CA 0.545 45.652 45.100 0.011 0.000 0.622 40 G HN 0.663 nan 8.290 nan 0.000 0.535 41 V N -0.949 118.960 119.914 -0.007 0.000 2.446 41 V HA 0.719 4.839 4.120 0.000 0.000 0.276 41 V C -0.024 176.038 176.094 -0.053 0.000 1.030 41 V CA -0.361 61.911 62.300 -0.046 0.000 1.033 41 V CB 1.083 32.871 31.823 -0.059 0.000 0.993 41 V HN 0.360 nan 8.190 nan 0.000 0.477 42 E N 4.341 124.506 120.200 -0.058 0.000 2.340 42 E HA 0.697 5.047 4.350 0.000 0.000 0.273 42 E C -0.971 175.601 176.600 -0.047 0.000 0.891 42 E CA -0.815 55.560 56.400 -0.042 0.000 0.757 42 E CB 2.352 32.040 29.700 -0.020 0.000 1.231 42 E HN 0.882 nan 8.360 nan 0.000 0.439 43 L N 0.276 121.485 121.223 -0.024 0.000 2.265 43 L HA 0.670 5.010 4.340 0.000 0.000 0.289 43 L C 0.678 177.563 176.870 0.025 0.000 1.033 43 L CA -0.369 54.474 54.840 0.006 0.000 0.814 43 L CB 1.307 43.388 42.059 0.036 0.000 1.203 43 L HN 0.422 nan 8.230 nan 0.000 0.423 44 R N 1.850 122.364 120.500 0.023 0.000 2.048 44 R HA 0.239 4.579 4.340 0.000 0.000 0.221 44 R C -0.347 175.974 176.300 0.036 0.000 1.174 44 R CA 1.291 57.404 56.100 0.022 0.000 0.971 44 R CB 0.205 30.512 30.300 0.011 0.000 0.863 44 R HN 0.796 nan 8.270 nan 0.000 0.439 45 D N 1.060 121.488 120.400 0.046 0.000 2.400 45 D HA 0.209 4.849 4.640 0.000 0.000 0.272 45 D C -0.835 175.517 176.300 0.087 0.000 1.220 45 D CA -0.231 53.801 54.000 0.053 0.000 0.897 45 D CB 0.698 41.518 40.800 0.034 0.000 1.134 45 D HN 0.185 nan 8.370 nan 0.000 0.507 46 N N 1.711 120.488 118.700 0.128 0.000 2.696 46 N HA -0.235 4.505 4.740 0.000 0.000 0.249 46 N C -0.680 175.008 175.510 0.297 0.000 1.090 46 N CA 1.130 54.315 53.050 0.225 0.000 0.716 46 N CB -0.421 38.150 38.487 0.139 0.000 1.020 46 N HN 0.600 nan 8.380 nan 0.000 0.548 47 Q N -0.454 119.477 119.800 0.218 0.000 2.389 47 Q HA 0.531 4.871 4.340 0.000 0.000 0.277 47 Q C -0.801 175.258 176.000 0.098 0.000 1.082 47 Q CA -0.775 55.137 55.803 0.182 0.000 0.810 47 Q CB 2.287 31.081 28.738 0.093 0.000 1.374 47 Q HN 0.006 nan 8.270 nan 0.000 0.422 48 L N 2.834 124.085 121.223 0.046 0.000 2.265 48 L HA 0.440 4.780 4.340 0.000 0.000 0.289 48 L C -1.131 175.655 176.870 -0.140 0.000 1.033 48 L CA -0.526 54.222 54.840 -0.154 0.000 0.814 48 L CB 1.514 43.280 42.059 -0.489 0.000 1.203 48 L HN 0.518 nan 8.230 nan 0.000 0.423 49 V N 6.044 125.885 119.914 -0.122 0.000 2.353 49 V HA 0.179 4.299 4.120 0.000 0.000 0.264 49 V C 0.472 176.478 176.094 -0.146 0.000 1.049 49 V CA -0.903 61.329 62.300 -0.112 0.000 0.896 49 V CB 1.152 32.935 31.823 -0.066 0.000 1.025 49 V HN 0.534 nan 8.190 nan 0.000 0.475 50 V N 4.784 124.581 119.914 -0.194 0.000 2.439 50 V HA 0.317 4.437 4.120 0.000 0.000 0.271 50 V C -1.188 174.850 176.094 -0.093 0.000 1.040 50 V CA -1.225 60.934 62.300 -0.235 0.000 1.002 50 V CB 0.775 32.330 31.823 -0.448 0.000 1.000 50 V HN 0.723 nan 8.190 nan 0.000 0.477 51 P HA 0.215 nan 4.420 nan 0.000 0.256 51 P C 0.203 177.532 177.300 0.048 0.000 1.384 51 P CA 0.345 63.451 63.100 0.009 0.000 0.879 51 P CB 0.630 32.337 31.700 0.010 0.000 1.403 52 S N -1.206 114.550 115.700 0.092 0.000 2.595 52 S HA 0.245 4.715 4.470 0.000 0.000 0.270 52 S C -1.397 173.297 174.600 0.157 0.000 1.145 52 S CA -0.708 57.558 58.200 0.110 0.000 0.825 52 S CB 1.530 64.797 63.200 0.111 0.000 1.107 52 S HN 0.018 nan 8.310 nan 0.000 0.461 53 E N 0.464 120.728 120.200 0.107 0.000 2.374 53 E HA 0.563 4.913 4.350 0.000 0.000 0.260 53 E C 0.166 176.834 176.600 0.113 0.000 1.101 53 E CA 0.523 56.988 56.400 0.109 0.000 0.907 53 E CB 0.921 30.660 29.700 0.065 0.000 1.014 53 E HN 1.200 nan 8.360 nan 0.000 0.427 54 G N 1.125 109.997 108.800 0.120 0.000 2.340 54 G HA2 0.129 4.089 3.960 0.000 0.000 0.527 54 G HA3 0.129 4.089 3.960 0.000 0.000 0.527 54 G C -1.463 173.501 174.900 0.106 0.000 1.381 54 G CA -0.512 44.609 45.100 0.036 0.000 1.001 54 G HN 0.638 nan 8.290 nan 0.000 0.626 55 L N -1.441 119.778 121.223 -0.007 0.000 2.312 55 L HA 0.936 5.276 4.340 0.000 0.000 0.281 55 L C -0.778 176.080 176.870 -0.020 0.000 1.070 55 L CA -1.220 53.660 54.840 0.067 0.000 0.805 55 L CB 0.808 42.881 42.059 0.024 0.000 1.174 55 L HN 0.589 nan 8.230 nan 0.000 0.434 56 Y N 2.765 123.102 120.300 0.063 0.000 2.545 56 Y HA 0.583 5.133 4.550 0.000 0.000 0.348 56 Y C -0.513 175.441 175.900 0.090 0.000 1.002 56 Y CA -1.177 56.961 58.100 0.063 0.000 1.039 56 Y CB 1.984 40.474 38.460 0.050 0.000 1.271 56 Y HN 0.626 nan 8.280 nan 0.000 0.467 57 L N 5.020 126.402 121.223 0.265 0.000 2.264 57 L HA 0.555 4.895 4.340 0.000 0.000 0.289 57 L C -1.100 175.929 176.870 0.265 0.000 1.044 57 L CA -0.204 54.773 54.840 0.228 0.000 0.807 57 L CB 0.001 42.178 42.059 0.195 0.000 1.192 57 L HN 0.634 nan 8.230 nan 0.000 0.425 58 I N 7.138 127.862 120.570 0.257 0.000 2.378 58 I HA 0.395 4.565 4.170 0.000 0.000 0.291 58 I C -0.934 175.301 176.117 0.197 0.000 0.992 58 I CA -0.751 60.650 61.300 0.168 0.000 1.154 58 I CB 1.558 39.667 38.000 0.181 0.000 1.315 58 I HN 0.594 nan 8.210 nan 0.000 0.448 59 Y N 3.538 123.895 120.300 0.094 0.000 2.571 59 Y HA 0.822 5.372 4.550 0.000 0.000 0.341 59 Y C -0.762 175.222 175.900 0.139 0.000 1.076 59 Y CA -1.231 56.899 58.100 0.049 0.000 1.029 59 Y CB 1.839 40.389 38.460 0.150 0.000 1.308 59 Y HN 0.503 nan 8.280 nan 0.000 0.461 60 S N 2.092 117.926 115.700 0.225 0.000 2.578 60 S HA 0.349 4.820 4.470 0.000 0.000 0.285 60 S C -2.328 172.451 174.600 0.297 0.000 1.126 60 S CA -0.662 57.667 58.200 0.215 0.000 0.878 60 S CB 1.673 64.853 63.200 -0.034 0.000 1.091 60 S HN 1.073 nan 8.310 nan 0.000 0.450 61 Q N 2.558 122.351 119.800 -0.012 0.000 2.397 61 Q HA 0.750 5.090 4.340 0.000 0.000 0.275 61 Q C -1.554 174.241 176.000 -0.341 0.000 1.090 61 Q CA -0.833 54.892 55.803 -0.130 0.000 0.809 61 Q CB 2.138 30.669 28.738 -0.345 0.000 1.362 61 Q HN 1.042 nan 8.270 nan 0.000 0.431 62 V N 1.011 120.747 119.914 -0.297 0.000 2.760 62 V HA 0.723 4.843 4.120 0.000 0.000 0.309 62 V C -1.501 174.450 176.094 -0.238 0.000 1.077 62 V CA -0.884 61.177 62.300 -0.398 0.000 0.910 62 V CB 1.791 33.209 31.823 -0.675 0.000 1.008 62 V HN 0.816 nan 8.190 nan 0.000 0.424 63 L N 4.368 125.395 121.223 -0.326 0.000 2.362 63 L HA 0.736 5.076 4.340 0.000 0.000 0.275 63 L C -1.397 175.279 176.870 -0.323 0.000 0.998 63 L CA -0.516 54.233 54.840 -0.151 0.000 0.820 63 L CB 1.873 43.872 42.059 -0.100 0.000 1.270 63 L HN 0.745 nan 8.230 nan 0.000 0.415 64 F N 4.240 124.189 119.950 -0.000 0.000 2.404 64 F HA 0.385 4.912 4.527 0.000 0.000 0.339 64 F C 0.857 176.662 175.800 0.008 0.000 1.105 64 F CA -0.280 57.744 58.000 0.040 0.000 1.087 64 F CB 1.641 40.737 39.000 0.161 0.000 1.143 64 F HN 0.502 nan 8.300 nan 0.000 0.491 65 K N 2.395 122.809 120.400 0.024 0.000 2.074 65 K HA 0.402 4.722 4.320 0.000 0.000 0.214 65 K C 0.521 176.663 176.600 -0.762 0.000 1.029 65 K CA 0.809 57.017 56.287 -0.132 0.000 0.966 65 K CB -0.463 31.980 32.500 -0.094 0.000 0.945 65 K HN 0.835 nan 8.250 nan 0.000 0.453 66 G N 1.407 109.659 108.800 -0.912 0.000 3.051 66 G HA2 -0.297 3.663 3.960 0.000 0.000 0.686 66 G HA3 -0.297 3.663 3.960 0.000 0.000 0.686 66 G C -0.808 173.220 174.900 -1.453 0.000 1.461 66 G CA 0.482 44.568 45.100 -1.690 0.000 1.129 66 G HN 0.549 nan 8.290 nan 0.000 0.601 67 Q N 0.692 120.028 119.800 -0.773 0.000 2.374 67 Q HA 0.561 4.901 4.340 0.000 0.000 0.250 67 Q C -0.004 175.961 176.000 -0.059 0.000 0.918 67 Q CA 0.283 55.850 55.803 -0.393 0.000 0.778 67 Q CB 1.011 29.601 28.738 -0.248 0.000 1.328 67 Q HN 2.713 nan 8.270 nan 0.000 0.445 68 G N 2.418 111.296 108.800 0.130 0.000 3.251 68 G HA2 -0.162 3.798 3.960 0.000 0.000 0.680 68 G HA3 -0.162 3.798 3.960 0.000 0.000 0.680 68 G C -0.257 174.893 174.900 0.417 0.000 1.129 68 G CA -0.509 44.729 45.100 0.230 0.000 0.994 68 G HN 0.752 nan 8.290 nan 0.000 0.450 69 c N 5.202 123.996 118.600 0.324 0.000 2.634 69 c HA 0.515 5.085 4.570 0.000 0.000 0.418 69 c C -0.104 174.025 174.090 0.065 0.000 1.373 69 c CA -0.068 56.299 56.329 0.063 0.000 1.756 69 c CB 0.221 42.634 42.510 -0.162 0.000 2.589 69 c HN 0.833 nan 8.230 nan 0.000 0.602 70 P HA 0.185 nan 4.420 nan 0.000 0.346 70 P C -0.443 176.869 177.300 0.020 0.000 1.303 70 P CA -0.252 62.889 63.100 0.068 0.000 0.801 70 P CB 0.358 32.143 31.700 0.141 0.000 1.827 71 S N -0.413 115.309 115.700 0.037 0.000 2.416 71 S HA 0.213 4.683 4.470 0.000 0.000 0.302 71 S C 1.107 175.723 174.600 0.026 0.000 1.120 71 S CA 0.640 58.855 58.200 0.025 0.000 1.067 71 S CB -1.782 61.437 63.200 0.031 0.000 1.057 71 S HN 0.697 nan 8.310 nan 0.000 0.518 72 T N 4.501 119.066 114.554 0.018 0.000 11.712 72 T HA -0.367 3.983 4.350 0.000 0.000 0.372 72 T C 0.059 174.867 174.700 0.180 0.000 1.500 72 T CA 2.306 64.446 62.100 0.067 0.000 2.132 72 T CB -1.590 67.289 68.868 0.019 0.000 2.531 72 T HN 0.833 nan 8.240 nan 0.000 0.620 73 H N 1.395 120.418 119.070 -0.078 0.000 2.690 73 H HA 0.518 5.074 4.556 0.000 0.000 0.280 73 H C 1.036 176.332 175.328 -0.053 0.000 1.138 73 H CA 0.144 56.143 56.048 -0.082 0.000 1.241 73 H CB 1.232 30.956 29.762 -0.063 0.000 1.394 73 H HN 0.430 nan 8.280 nan 0.000 0.489 74 V N 0.414 120.284 119.914 -0.074 0.000 3.052 74 V HA 0.017 4.137 4.120 0.000 0.000 0.254 74 V C 0.518 176.571 176.094 -0.068 0.000 1.100 74 V CA -0.217 62.075 62.300 -0.014 0.000 1.112 74 V CB -0.288 31.581 31.823 0.077 0.000 0.738 74 V HN 0.535 nan 8.190 nan 0.000 0.469 75 L N 1.773 122.879 121.223 -0.195 0.000 3.887 75 L HA -0.148 4.192 4.340 0.000 0.000 0.546 75 L C -0.019 176.744 176.870 -0.178 0.000 1.196 75 L CA 0.307 55.021 54.840 -0.209 0.000 0.777 75 L CB -2.147 39.849 42.059 -0.105 0.000 1.346 75 L HN 0.382 nan 8.230 nan 0.000 0.810 76 L N 0.881 121.926 121.223 -0.296 0.000 2.601 76 L HA 0.130 4.470 4.340 0.000 0.000 0.277 76 L C 1.243 177.998 176.870 -0.192 0.000 1.219 76 L CA 1.018 55.614 54.840 -0.407 0.000 0.915 76 L CB -0.425 40.958 42.059 -1.127 0.000 1.160 76 L HN 0.728 nan 8.230 nan 0.000 0.494 77 T N -0.267 114.275 114.554 -0.020 0.000 2.840 77 T HA 0.322 4.672 4.350 0.000 0.000 0.287 77 T C -0.380 174.441 174.700 0.201 0.000 0.991 77 T CA -0.654 61.486 62.100 0.066 0.000 0.964 77 T CB 1.018 69.911 68.868 0.042 0.000 0.954 77 T HN 0.673 nan 8.240 nan 0.000 0.438 78 H N 3.702 122.820 119.070 0.079 0.000 2.683 78 H HA 0.385 4.941 4.556 0.000 0.000 0.270 78 H C -0.300 175.039 175.328 0.020 0.000 1.201 78 H CA -0.761 55.337 56.048 0.084 0.000 1.277 78 H CB 0.427 30.258 29.762 0.114 0.000 1.400 78 H HN 0.851 nan 8.280 nan 0.000 0.504 79 T N 4.339 118.920 114.554 0.045 0.000 3.262 79 T HA 0.308 4.658 4.350 0.000 0.000 0.374 79 T C 0.571 175.188 174.700 -0.138 0.000 1.504 79 T CA -0.726 61.337 62.100 -0.063 0.000 1.158 79 T CB -0.228 68.636 68.868 -0.006 0.000 1.157 79 T HN 0.392 nan 8.240 nan 0.000 0.644 80 I N 2.803 123.217 120.570 -0.261 0.000 2.587 80 I HA 0.300 4.470 4.170 0.000 0.000 0.284 80 I C 0.824 176.816 176.117 -0.209 0.000 1.134 80 I CA 0.208 61.336 61.300 -0.286 0.000 1.410 80 I CB 0.498 38.296 38.000 -0.337 0.000 1.392 80 I HN 0.634 nan 8.210 nan 0.000 0.545 81 S N 6.232 121.823 115.700 -0.182 0.000 2.720 81 S HA 0.808 5.278 4.470 0.000 0.000 0.287 81 S C -1.126 173.377 174.600 -0.162 0.000 1.168 81 S CA -0.971 57.127 58.200 -0.170 0.000 0.832 81 S CB 1.886 65.021 63.200 -0.107 0.000 1.166 81 S HN 0.736 nan 8.310 nan 0.000 0.493 82 R N 1.191 121.593 120.500 -0.163 0.000 2.515 82 R HA 0.612 4.952 4.340 0.000 0.000 0.291 82 R C -1.269 174.951 176.300 -0.132 0.000 1.046 82 R CA -0.687 55.320 56.100 -0.155 0.000 0.914 82 R CB 0.855 31.037 30.300 -0.198 0.000 1.191 82 R HN 0.642 nan 8.270 nan 0.000 0.435 83 I N 4.644 125.143 120.570 -0.119 0.000 2.313 83 I HA 0.263 4.433 4.170 0.000 0.000 0.286 83 I C -0.805 175.209 176.117 -0.172 0.000 1.091 83 I CA -0.967 60.265 61.300 -0.113 0.000 1.216 83 I CB 1.069 39.029 38.000 -0.066 0.000 1.434 83 I HN 0.632 nan 8.210 nan 0.000 0.487 84 V N 7.581 127.319 119.914 -0.293 0.000 2.583 84 V HA 0.049 4.169 4.120 0.000 0.000 0.287 84 V C 1.007 176.934 176.094 -0.278 0.000 1.051 84 V CA 0.390 62.466 62.300 -0.374 0.000 1.010 84 V CB 1.970 33.356 31.823 -0.728 0.000 0.988 84 V HN 0.695 nan 8.190 nan 0.000 0.478 85 V N 5.429 125.233 119.914 -0.183 0.000 2.626 85 V HA -0.106 4.014 4.120 0.000 0.000 0.252 85 V C 2.210 178.252 176.094 -0.086 0.000 1.067 85 V CA 2.521 64.756 62.300 -0.108 0.000 1.081 85 V CB 0.135 31.913 31.823 -0.074 0.000 0.686 85 V HN 1.165 nan 8.190 nan 0.000 0.468 86 S N 0.565 116.199 115.700 -0.111 0.000 2.325 86 S HA -0.119 4.351 4.470 0.000 0.000 0.213 86 S C 1.080 175.703 174.600 0.039 0.000 1.031 86 S CA 1.265 59.450 58.200 -0.024 0.000 0.984 86 S CB -0.697 62.510 63.200 0.012 0.000 0.939 86 S HN 0.744 nan 8.310 nan 0.000 0.438 87 Y N 1.963 122.263 120.300 0.000 0.000 2.751 87 Y HA 0.645 5.195 4.550 0.000 0.000 0.333 87 Y C -0.095 175.803 175.900 -0.004 0.000 1.122 87 Y CA -1.176 56.924 58.100 -0.000 0.000 1.367 87 Y CB -0.618 37.843 38.460 0.001 0.000 1.242 87 Y HN 0.135 nan 8.280 nan 0.000 0.505 88 Q N 2.770 122.596 119.800 0.045 0.000 2.771 88 Q HA 0.030 4.370 4.340 0.000 0.000 0.207 88 Q C -0.128 175.889 176.000 0.028 0.000 1.250 88 Q CA 0.505 56.307 55.803 -0.001 0.000 0.894 88 Q CB -0.183 28.560 28.738 0.008 0.000 1.733 88 Q HN 0.746 nan 8.270 nan 0.000 0.503 89 T N -0.094 114.477 114.554 0.029 0.000 2.993 89 T HA 0.187 4.537 4.350 0.000 0.000 0.312 89 T C -1.138 173.570 174.700 0.013 0.000 1.115 89 T CA -0.906 61.229 62.100 0.058 0.000 1.027 89 T CB 1.173 70.122 68.868 0.136 0.000 1.116 89 T HN 0.305 nan 8.240 nan 0.000 0.464 90 K N 4.741 125.144 120.400 0.005 0.000 2.111 90 K HA 0.405 4.725 4.320 0.000 0.000 0.249 90 K C -0.495 176.102 176.600 -0.004 0.000 1.157 90 K CA -0.421 55.855 56.287 -0.018 0.000 1.048 90 K CB -0.308 32.181 32.500 -0.018 0.000 1.498 90 K HN 0.452 nan 8.250 nan 0.000 0.344 91 V N 4.285 124.201 119.914 0.003 0.000 2.405 91 V HA 0.045 4.165 4.120 0.000 0.000 0.264 91 V C 0.447 176.510 176.094 -0.051 0.000 1.048 91 V CA -0.679 61.633 62.300 0.020 0.000 0.966 91 V CB 0.376 32.270 31.823 0.119 0.000 1.015 91 V HN 0.711 nan 8.190 nan 0.000 0.477 92 N N 3.865 122.536 118.700 -0.048 0.000 2.458 92 N HA 0.148 4.888 4.740 0.000 0.000 0.258 92 N C 0.661 176.092 175.510 -0.131 0.000 1.219 92 N CA -0.287 52.712 53.050 -0.086 0.000 0.902 92 N CB 1.102 39.557 38.487 -0.054 0.000 1.076 92 N HN 0.582 nan 8.380 nan 0.000 0.455 93 L N 1.942 123.020 121.223 -0.241 0.000 2.316 93 L HA 0.200 4.540 4.340 0.000 0.000 0.207 93 L C 0.007 176.792 176.870 -0.142 0.000 1.070 93 L CA 0.577 55.168 54.840 -0.415 0.000 0.820 93 L CB 0.063 41.469 42.059 -1.089 0.000 0.992 93 L HN 0.385 nan 8.230 nan 0.000 0.466 94 L N -1.774 119.367 121.223 -0.138 0.000 2.279 94 L HA 0.627 4.967 4.340 0.000 0.000 0.262 94 L C -0.324 176.498 176.870 -0.080 0.000 1.019 94 L CA -0.216 54.586 54.840 -0.063 0.000 0.823 94 L CB 1.858 43.862 42.059 -0.092 0.000 1.358 94 L HN -0.186 nan 8.230 nan 0.000 0.432 95 S N -0.091 115.575 115.700 -0.056 0.000 2.565 95 S HA 0.890 5.360 4.470 0.000 0.000 0.274 95 S C -2.127 172.466 174.600 -0.012 0.000 1.144 95 S CA 0.023 58.200 58.200 -0.037 0.000 0.849 95 S CB 1.482 64.672 63.200 -0.017 0.000 1.103 95 S HN 1.092 nan 8.310 nan 0.000 0.455 96 A N 3.027 125.855 122.820 0.013 0.000 2.485 96 A HA 0.683 5.003 4.320 0.000 0.000 0.285 96 A C -1.809 175.788 177.584 0.022 0.000 1.045 96 A CA -0.436 51.620 52.037 0.032 0.000 0.792 96 A CB 0.584 19.627 19.000 0.072 0.000 1.307 96 A HN 0.631 nan 8.150 nan 0.000 0.406 97 I N 1.843 122.409 120.570 -0.006 0.000 2.362 97 I HA 0.519 4.689 4.170 0.000 0.000 0.289 97 I C 0.111 176.182 176.117 -0.077 0.000 0.994 97 I CA -0.087 61.187 61.300 -0.043 0.000 1.158 97 I CB 1.796 39.776 38.000 -0.034 0.000 1.315 97 I HN 0.616 nan 8.210 nan 0.000 0.451 98 K N 3.853 124.168 120.400 -0.142 0.000 2.371 98 K HA 0.690 5.010 4.320 0.000 0.000 0.251 98 K C -0.689 175.739 176.600 -0.286 0.000 0.934 98 K CA -0.572 55.611 56.287 -0.174 0.000 0.798 98 K CB 1.581 33.990 32.500 -0.151 0.000 1.204 98 K HN 0.678 nan 8.250 nan 0.000 0.427 99 S N 3.331 118.857 115.700 -0.289 0.000 2.422 99 S HA 0.312 4.782 4.470 0.000 0.000 0.298 99 S C -1.958 172.430 174.600 -0.354 0.000 1.118 99 S CA -1.151 56.798 58.200 -0.418 0.000 1.083 99 S CB 1.148 64.155 63.200 -0.322 0.000 0.971 99 S HN 0.490 nan 8.310 nan 0.000 0.478 100 P HA 0.146 nan 4.420 nan 0.000 0.212 100 P C -0.156 176.856 177.300 -0.479 0.000 1.180 100 P CA 0.376 63.120 63.100 -0.592 0.000 0.902 100 P CB 0.108 31.158 31.700 -1.084 0.000 0.778 101 c N -1.472 116.871 118.600 -0.428 0.000 2.889 101 c HA 0.444 5.014 4.570 0.000 0.000 0.307 101 c C -0.453 173.555 174.090 -0.136 0.000 1.251 101 c CA -0.657 55.510 56.329 -0.270 0.000 1.593 101 c CB 1.772 44.093 42.510 -0.316 0.000 2.104 101 c HN 0.151 nan 8.230 nan 0.000 0.476 102 Q N 1.492 121.238 119.800 -0.090 0.000 2.771 102 Q HA 0.341 4.682 4.340 0.000 0.000 0.239 102 Q C 0.494 176.467 176.000 -0.046 0.000 1.231 102 Q CA 0.100 55.874 55.803 -0.048 0.000 1.056 102 Q CB 0.635 29.352 28.738 -0.034 0.000 1.284 102 Q HN 0.763 nan 8.270 nan 0.000 0.558 103 R N 0.818 121.290 120.500 -0.047 0.000 3.656 103 R HA -0.321 4.019 4.340 0.000 0.000 0.188 103 R C 0.886 177.161 176.300 -0.043 0.000 0.668 103 R CA 1.952 58.029 56.100 -0.039 0.000 1.131 103 R CB -0.879 29.404 30.300 -0.028 0.000 0.848 103 R HN 0.594 nan 8.270 nan 0.000 0.613 104 E N -2.386 117.796 120.200 -0.029 0.000 3.966 104 E HA -0.262 4.088 4.350 0.000 0.000 0.204 104 E C -0.403 176.194 176.600 -0.005 0.000 1.215 104 E CA 3.007 59.397 56.400 -0.017 0.000 2.203 104 E CB -1.669 28.021 29.700 -0.018 0.000 1.837 104 E HN 0.899 nan 8.360 nan 0.000 0.327 105 T N 0.782 115.335 114.554 -0.001 0.000 3.704 105 T HA -0.176 4.174 4.350 0.000 0.000 0.388 105 T C -1.884 172.828 174.700 0.020 0.000 0.763 105 T CA 0.790 62.898 62.100 0.013 0.000 2.005 105 T CB -1.193 67.678 68.868 0.005 0.000 1.752 105 T HN 0.209 nan 8.240 nan 0.000 0.747 106 P HA -0.350 nan 4.420 nan 0.000 0.228 106 P C 1.346 178.658 177.300 0.022 0.000 0.798 106 P CA 2.293 65.412 63.100 0.031 0.000 1.070 106 P CB -0.009 31.720 31.700 0.047 0.000 0.714 107 E N -3.053 117.160 120.200 0.022 0.000 3.296 107 E HA -0.325 4.025 4.350 0.000 0.000 0.422 107 E C 1.656 178.264 176.600 0.014 0.000 1.557 107 E CA 2.329 58.739 56.400 0.016 0.000 1.302 107 E CB -2.056 27.652 29.700 0.012 0.000 1.497 107 E HN 0.275 nan 8.360 nan 0.000 0.467 108 G N 0.909 109.716 108.800 0.011 0.000 2.681 108 G HA2 -0.168 3.792 3.960 0.000 0.000 0.220 108 G HA3 -0.168 3.792 3.960 0.000 0.000 0.220 108 G C 0.914 175.819 174.900 0.009 0.000 1.210 108 G CA 2.657 47.762 45.100 0.009 0.000 0.783 108 G HN 0.964 nan 8.290 nan 0.000 0.609 109 A N 0.249 123.075 122.820 0.010 0.000 3.095 109 A HA 0.562 4.882 4.320 0.000 0.000 0.301 109 A C 0.002 177.594 177.584 0.014 0.000 1.432 109 A CA -0.373 51.670 52.037 0.010 0.000 1.140 109 A CB 0.097 19.102 19.000 0.008 0.000 1.174 109 A HN 0.259 nan 8.150 nan 0.000 0.546 110 E N 2.074 122.283 120.200 0.014 0.000 2.463 110 E HA 0.349 4.699 4.350 0.000 0.000 0.248 110 E C 0.775 177.385 176.600 0.017 0.000 1.106 110 E CA 1.092 57.502 56.400 0.018 0.000 0.946 110 E CB -0.370 29.339 29.700 0.015 0.000 0.971 110 E HN 1.190 nan 8.360 nan 0.000 0.478 111 A N 4.450 127.287 122.820 0.029 0.000 1.844 111 A HA -0.266 4.054 4.320 0.000 0.000 0.339 111 A C -0.283 177.302 177.584 0.001 0.000 1.354 111 A CA 1.433 53.491 52.037 0.034 0.000 1.595 111 A CB -0.253 18.770 19.000 0.039 0.000 0.686 111 A HN 0.593 nan 8.150 nan 0.000 0.233 112 K N 3.565 123.964 120.400 -0.001 0.000 2.435 112 K HA 0.690 5.010 4.320 0.000 0.000 0.251 112 K C -2.685 173.847 176.600 -0.114 0.000 0.954 112 K CA -1.920 54.333 56.287 -0.057 0.000 0.820 112 K CB 2.402 34.881 32.500 -0.035 0.000 1.292 112 K HN 0.574 nan 8.250 nan 0.000 0.436 113 P HA 0.015 nan 4.420 nan 0.000 0.272 113 P C -0.882 176.192 177.300 -0.377 0.000 1.223 113 P CA -0.088 62.698 63.100 -0.523 0.000 0.784 113 P CB 0.383 31.639 31.700 -0.739 0.000 0.923 114 W N 1.805 122.928 121.300 -0.296 0.000 2.104 114 W HA 0.263 4.924 4.660 0.000 0.000 0.291 114 W C -1.338 175.138 176.519 -0.072 0.000 0.936 114 W CA -1.026 56.209 57.345 -0.185 0.000 1.856 114 W CB -0.937 28.431 29.460 -0.153 0.000 2.036 114 W HN 0.170 nan 8.180 nan 0.000 0.393 115 Y N 2.730 123.089 120.300 0.099 0.000 2.745 115 Y HA 0.074 4.624 4.550 0.000 0.000 0.335 115 Y C 0.727 176.709 175.900 0.137 0.000 1.212 115 Y CA 0.433 58.576 58.100 0.072 0.000 1.535 115 Y CB 0.193 38.671 38.460 0.030 0.000 1.220 115 Y HN 0.159 nan 8.280 nan 0.000 0.531 116 E N 5.708 126.119 120.200 0.351 0.000 2.255 116 E HA 0.323 4.673 4.350 0.000 0.000 0.256 116 E C -2.910 173.852 176.600 0.269 0.000 0.887 116 E CA -2.430 54.139 56.400 0.281 0.000 0.782 116 E CB 1.921 31.786 29.700 0.274 0.000 1.214 116 E HN 0.251 nan 8.360 nan 0.000 0.417 117 P HA 0.410 nan 4.420 nan 0.000 0.285 117 P C -0.154 177.262 177.300 0.194 0.000 1.259 117 P CA -0.375 62.821 63.100 0.160 0.000 0.794 117 P CB 0.940 32.712 31.700 0.120 0.000 0.940 118 I N 3.770 124.466 120.570 0.211 0.000 2.583 118 I HA 0.226 4.396 4.170 0.000 0.000 0.276 118 I C -1.082 175.235 176.117 0.334 0.000 1.089 118 I CA -0.769 60.687 61.300 0.260 0.000 1.103 118 I CB 0.992 39.172 38.000 0.301 0.000 1.209 118 I HN 0.310 nan 8.210 nan 0.000 0.484 119 Y N 7.456 127.857 120.300 0.167 0.000 2.335 119 Y HA 0.721 5.271 4.550 0.000 0.000 0.338 119 Y C -1.526 174.467 175.900 0.156 0.000 0.977 119 Y CA -0.736 57.465 58.100 0.168 0.000 1.114 119 Y CB 1.169 39.725 38.460 0.161 0.000 1.182 119 Y HN 0.363 nan 8.280 nan 0.000 0.463 120 L N 5.441 126.456 121.223 -0.347 0.000 2.381 120 L HA 0.948 5.289 4.340 0.000 0.000 0.268 120 L C -0.096 176.488 176.870 -0.477 0.000 0.997 120 L CA -0.486 54.136 54.840 -0.364 0.000 0.818 120 L CB 2.402 44.321 42.059 -0.234 0.000 1.310 120 L HN 0.827 nan 8.230 nan 0.000 0.416 121 G N -0.010 108.618 108.800 -0.288 0.000 2.732 121 G HA2 0.711 4.671 3.960 0.000 0.000 0.296 121 G HA3 0.711 4.671 3.960 0.000 0.000 0.296 121 G C -1.299 173.616 174.900 0.025 0.000 1.448 121 G CA -0.104 44.946 45.100 -0.084 0.000 0.911 121 G HN 0.849 nan 8.290 nan 0.000 0.528 122 G N -1.127 107.738 108.800 0.108 0.000 2.411 122 G HA2 0.590 4.550 3.960 0.000 0.000 0.295 122 G HA3 0.590 4.550 3.960 0.000 0.000 0.295 122 G C -1.431 173.452 174.900 -0.028 0.000 1.542 122 G CA -0.405 44.700 45.100 0.008 0.000 0.814 122 G HN 1.156 nan 8.290 nan 0.000 0.557 123 V N 0.595 120.358 119.914 -0.251 0.000 2.498 123 V HA 0.700 4.820 4.120 0.000 0.000 0.279 123 V C -0.646 175.114 176.094 -0.557 0.000 1.048 123 V CA 0.041 62.216 62.300 -0.209 0.000 0.967 123 V CB 0.428 32.168 31.823 -0.139 0.000 0.988 123 V HN 0.513 nan 8.190 nan 0.000 0.473 124 F N 2.200 122.200 119.950 0.083 0.000 2.596 124 F HA 0.408 4.935 4.527 0.000 0.000 0.311 124 F C -0.055 175.816 175.800 0.119 0.000 1.116 124 F CA -0.590 57.458 58.000 0.079 0.000 0.957 124 F CB 1.946 40.979 39.000 0.055 0.000 1.250 124 F HN 0.393 nan 8.300 nan 0.000 0.444 125 Q N 4.039 124.009 119.800 0.283 0.000 2.256 125 Q HA 0.713 5.053 4.340 0.000 0.000 0.254 125 Q C -1.518 174.613 176.000 0.218 0.000 0.916 125 Q CA -0.243 55.690 55.803 0.216 0.000 0.932 125 Q CB 1.174 29.996 28.738 0.140 0.000 1.207 125 Q HN 0.798 nan 8.270 nan 0.000 0.426 126 L N 1.906 123.258 121.223 0.216 0.000 2.230 126 L HA 0.601 4.941 4.340 0.000 0.000 0.255 126 L C -0.293 176.646 176.870 0.115 0.000 1.039 126 L CA -0.899 54.020 54.840 0.131 0.000 0.846 126 L CB 2.239 44.335 42.059 0.062 0.000 1.419 126 L HN 0.690 nan 8.230 nan 0.000 0.435 127 E N -0.413 119.815 120.200 0.047 0.000 2.428 127 E HA 0.338 4.688 4.350 0.000 0.000 0.259 127 E C -1.425 175.182 176.600 0.011 0.000 0.930 127 E CA -1.053 55.367 56.400 0.034 0.000 0.823 127 E CB 2.152 31.856 29.700 0.006 0.000 1.403 127 E HN 0.267 nan 8.360 nan 0.000 0.415 128 K N -0.010 120.396 120.400 0.010 0.000 2.298 128 K HA 0.251 4.571 4.320 0.000 0.000 0.280 128 K C 0.579 177.162 176.600 -0.027 0.000 1.032 128 K CA 0.911 57.198 56.287 -0.001 0.000 0.958 128 K CB 0.407 32.912 32.500 0.009 0.000 0.978 128 K HN 0.705 nan 8.250 nan 0.000 0.472 129 G N 2.984 111.761 108.800 -0.038 0.000 2.184 129 G HA2 -0.235 3.725 3.960 0.000 0.000 0.264 129 G HA3 -0.235 3.725 3.960 0.000 0.000 0.264 129 G C -0.493 174.364 174.900 -0.071 0.000 0.975 129 G CA 0.360 45.432 45.100 -0.048 0.000 0.642 129 G HN 0.761 nan 8.290 nan 0.000 0.536 130 D N 1.110 121.456 120.400 -0.090 0.000 2.450 130 D HA 0.354 4.994 4.640 0.000 0.000 0.247 130 D C 0.987 177.216 176.300 -0.118 0.000 1.162 130 D CA 0.291 54.220 54.000 -0.118 0.000 0.879 130 D CB 0.471 41.191 40.800 -0.133 0.000 1.163 130 D HN 0.174 nan 8.370 nan 0.000 0.472 131 R N 2.234 122.673 120.500 -0.102 0.000 2.297 131 R HA 0.415 4.755 4.340 0.000 0.000 0.308 131 R C -0.508 175.751 176.300 -0.068 0.000 1.029 131 R CA -0.914 55.144 56.100 -0.071 0.000 0.929 131 R CB 0.553 30.827 30.300 -0.044 0.000 1.046 131 R HN 0.270 nan 8.270 nan 0.000 0.461 132 L N 1.539 122.746 121.223 -0.028 0.000 2.313 132 L HA 0.364 4.704 4.340 0.000 0.000 0.283 132 L C -0.072 176.882 176.870 0.140 0.000 1.013 132 L CA 0.008 54.867 54.840 0.032 0.000 0.816 132 L CB 1.868 43.952 42.059 0.041 0.000 1.236 132 L HN 0.557 nan 8.230 nan 0.000 0.419 133 S N 1.626 117.347 115.700 0.034 0.000 2.525 133 S HA 0.760 5.230 4.470 0.000 0.000 0.290 133 S C 0.604 175.096 174.600 -0.179 0.000 1.152 133 S CA -0.086 58.107 58.200 -0.012 0.000 1.072 133 S CB 1.871 65.056 63.200 -0.025 0.000 1.027 133 S HN 0.728 nan 8.310 nan 0.000 0.500 134 A N 1.968 124.673 122.820 -0.191 0.000 2.011 134 A HA 0.484 4.804 4.320 0.000 0.000 0.204 134 A C 0.163 177.781 177.584 0.056 0.000 1.520 134 A CA -0.074 51.806 52.037 -0.262 0.000 0.819 134 A CB -0.733 18.101 19.000 -0.275 0.000 1.087 134 A HN 0.738 nan 8.150 nan 0.000 0.526 135 E N -0.943 119.332 120.200 0.125 0.000 4.277 135 E HA -0.057 4.293 4.350 0.000 0.000 0.385 135 E C -0.715 175.982 176.600 0.161 0.000 0.840 135 E CA 1.593 58.058 56.400 0.108 0.000 1.369 135 E CB -0.373 29.366 29.700 0.064 0.000 0.753 135 E HN 0.774 nan 8.360 nan 0.000 0.403 136 I N -0.854 119.784 120.570 0.114 0.000 2.619 136 I HA 0.381 4.551 4.170 0.000 0.000 0.292 136 I C 0.547 176.738 176.117 0.123 0.000 1.100 136 I CA -0.902 60.493 61.300 0.159 0.000 1.043 136 I CB 1.776 39.867 38.000 0.151 0.000 1.239 136 I HN 0.443 nan 8.210 nan 0.000 0.420 137 N N 3.658 122.443 118.700 0.141 0.000 2.409 137 N HA -0.045 4.695 4.740 0.000 0.000 0.179 137 N C 0.255 175.831 175.510 0.110 0.000 1.032 137 N CA 0.886 53.994 53.050 0.096 0.000 0.898 137 N CB 0.082 38.612 38.487 0.071 0.000 0.971 137 N HN 0.586 nan 8.380 nan 0.000 0.441 138 R N 1.273 121.903 120.500 0.216 0.000 2.505 138 R HA 0.264 4.604 4.340 0.000 0.000 0.284 138 R C -1.853 174.595 176.300 0.247 0.000 1.324 138 R CA -1.423 54.831 56.100 0.257 0.000 1.432 138 R CB 1.367 31.933 30.300 0.443 0.000 1.107 138 R HN 0.247 nan 8.270 nan 0.000 0.587 139 P HA -0.068 nan 4.420 nan 0.000 0.227 139 P C 0.450 177.714 177.300 -0.061 0.000 1.161 139 P CA 0.726 63.809 63.100 -0.027 0.000 0.788 139 P CB 0.271 31.956 31.700 -0.026 0.000 0.822 140 D N -1.203 119.122 120.400 -0.125 0.000 2.332 140 D HA -0.131 4.509 4.640 0.000 0.000 0.244 140 D C -0.443 175.736 176.300 -0.201 0.000 1.136 140 D CA 0.060 53.937 54.000 -0.205 0.000 0.884 140 D CB -0.570 40.037 40.800 -0.321 0.000 0.906 140 D HN 0.176 nan 8.370 nan 0.000 0.520 141 Y N 0.399 120.724 120.300 0.042 0.000 2.614 141 Y HA 0.383 4.933 4.550 0.000 0.000 0.296 141 Y C -0.273 175.519 175.900 -0.181 0.000 0.942 141 Y CA -0.863 57.259 58.100 0.037 0.000 1.111 141 Y CB 0.282 38.954 38.460 0.352 0.000 1.182 141 Y HN -0.117 nan 8.280 nan 0.000 0.624 142 L N 1.149 122.253 121.223 -0.199 0.000 2.329 142 L HA 0.397 4.737 4.340 0.000 0.000 0.279 142 L C -0.021 176.581 176.870 -0.446 0.000 1.014 142 L CA -0.996 53.520 54.840 -0.539 0.000 0.814 142 L CB 2.030 43.522 42.059 -0.946 0.000 1.257 142 L HN 0.017 nan 8.230 nan 0.000 0.424 143 L N 3.810 124.775 121.223 -0.429 0.000 2.437 143 L HA 0.134 4.474 4.340 0.000 0.000 0.243 143 L C -0.082 176.668 176.870 -0.200 0.000 1.346 143 L CA 0.366 55.063 54.840 -0.238 0.000 1.233 143 L CB -0.856 41.081 42.059 -0.202 0.000 1.436 143 L HN 0.454 nan 8.230 nan 0.000 0.416 144 F N 0.922 120.836 119.950 -0.060 0.000 2.859 144 F HA 0.186 4.713 4.527 0.000 0.000 0.315 144 F C 1.347 177.128 175.800 -0.031 0.000 1.207 144 F CA 0.000 57.971 58.000 -0.049 0.000 1.370 144 F CB -0.485 38.480 39.000 -0.059 0.000 1.314 144 F HN 0.467 nan 8.300 nan 0.000 0.555 145 A N -0.847 122.050 122.820 0.129 0.000 2.070 145 A HA 0.298 4.618 4.320 0.000 0.000 0.202 145 A C 0.289 177.910 177.584 0.062 0.000 1.277 145 A CA 0.133 52.215 52.037 0.074 0.000 0.872 145 A CB 0.202 19.223 19.000 0.034 0.000 0.933 145 A HN 0.259 nan 8.150 nan 0.000 0.475 146 E N -0.693 119.546 120.200 0.064 0.000 2.234 146 E HA 0.456 4.806 4.350 0.000 0.000 0.266 146 E C 0.423 177.090 176.600 0.111 0.000 0.877 146 E CA 0.035 56.471 56.400 0.060 0.000 0.758 146 E CB 1.868 31.580 29.700 0.020 0.000 1.170 146 E HN 0.088 nan 8.360 nan 0.000 0.415 147 S N 2.814 118.581 115.700 0.112 0.000 2.482 147 S HA -0.168 4.302 4.470 0.000 0.000 0.226 147 S C 1.673 176.396 174.600 0.205 0.000 1.048 147 S CA 1.695 59.986 58.200 0.151 0.000 1.158 147 S CB -0.783 62.477 63.200 0.101 0.000 1.130 147 S HN 0.799 nan 8.310 nan 0.000 0.413 148 G N 0.941 109.834 108.800 0.155 0.000 3.311 148 G HA2 0.105 4.065 3.960 0.000 0.000 0.207 148 G HA3 0.105 4.065 3.960 0.000 0.000 0.207 148 G C 0.400 175.456 174.900 0.261 0.000 1.195 148 G CA 0.741 45.935 45.100 0.158 0.000 1.429 148 G HN 0.842 nan 8.290 nan 0.000 0.523 149 Q N -2.195 117.824 119.800 0.365 0.000 1.932 149 Q HA 0.354 4.694 4.340 0.000 0.000 0.191 149 Q C -0.239 175.865 176.000 0.172 0.000 0.777 149 Q CA -0.385 55.609 55.803 0.319 0.000 0.953 149 Q CB 0.516 29.320 28.738 0.110 0.000 1.231 149 Q HN 0.220 nan 8.270 nan 0.000 0.418 150 V N 1.983 122.081 119.914 0.307 0.000 2.595 150 V HA 0.706 4.826 4.120 0.000 0.000 0.269 150 V C -2.125 174.286 176.094 0.528 0.000 0.982 150 V CA -0.491 61.922 62.300 0.189 0.000 0.873 150 V CB 0.650 32.528 31.823 0.091 0.000 1.051 150 V HN 0.383 nan 8.190 nan 0.000 0.466 151 Y N 4.073 124.634 120.300 0.434 0.000 2.597 151 Y HA 0.852 5.402 4.550 0.000 0.000 0.340 151 Y C -1.759 174.159 175.900 0.030 0.000 1.097 151 Y CA -1.818 56.496 58.100 0.356 0.000 1.037 151 Y CB 1.533 40.237 38.460 0.407 0.000 1.305 151 Y HN 0.378 nan 8.280 nan 0.000 0.463 152 F N 1.182 120.889 119.950 -0.406 0.000 2.540 152 F HA 0.899 5.426 4.527 0.000 0.000 0.317 152 F C -0.453 174.879 175.800 -0.781 0.000 1.104 152 F CA -1.401 56.132 58.000 -0.778 0.000 0.913 152 F CB 2.069 40.178 39.000 -1.485 0.000 1.170 152 F HN 0.939 nan 8.300 nan 0.000 0.450 153 G N 6.068 114.391 108.800 -0.795 0.000 2.752 153 G HA2 0.574 4.534 3.960 0.000 0.000 0.298 153 G HA3 0.574 4.534 3.960 0.000 0.000 0.298 153 G C -2.111 172.238 174.900 -0.919 0.000 1.434 153 G CA -0.714 43.756 45.100 -1.050 0.000 1.004 153 G HN 0.821 nan 8.290 nan 0.000 0.560 154 I N -0.309 119.976 120.570 -0.475 0.000 2.619 154 I HA 0.851 5.021 4.170 0.000 0.000 0.292 154 I C -1.184 174.969 176.117 0.061 0.000 1.100 154 I CA -1.355 59.845 61.300 -0.167 0.000 1.043 154 I CB 2.595 40.468 38.000 -0.212 0.000 1.239 154 I HN 0.541 nan 8.210 nan 0.000 0.420 155 I N 4.544 125.239 120.570 0.209 0.000 2.533 155 I HA 0.771 4.941 4.170 0.000 0.000 0.290 155 I C -0.256 175.958 176.117 0.161 0.000 1.056 155 I CA -0.524 60.897 61.300 0.201 0.000 1.057 155 I CB 1.819 39.934 38.000 0.190 0.000 1.240 155 I HN 0.940 nan 8.210 nan 0.000 0.423 156 A N 7.261 130.075 122.820 -0.009 0.000 2.340 156 A HA 0.743 5.063 4.320 0.000 0.000 0.268 156 A C -1.021 176.448 177.584 -0.191 0.000 1.100 156 A CA -0.151 51.667 52.037 -0.364 0.000 0.803 156 A CB 0.688 19.411 19.000 -0.462 0.000 1.043 156 A HN 0.636 nan 8.150 nan 0.000 0.488 157 L N 0.000 121.089 121.223 -0.223 0.000 2.949 157 L HA 0.000 4.340 4.340 0.000 0.000 0.249 157 L CA 0.000 54.770 54.840 -0.117 0.000 0.813 157 L CB 0.000 42.022 42.059 -0.061 0.000 0.961 157 L HN 0.000 nan 8.230 nan 0.000 0.502