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 3icc_1_A DATA FIRST_RESID -2 DATA SEQUENCE ANSXLKGKVA LVTGASRGIG RAIAKRLAND GALVAIHYGN RKEEAEETVY DATA SEQUENCE EIQSNGGSAF SIGANLESLH GVEALYSSLD NELQNRTGST KFDILINNAG DATA SEQUENCE IGPGAFIEET TEQFFDRXVS VNAKAPFFII QQALSRLRDN SRIINISSAA DATA SEQUENCE TRISLPDFIA YSXTKGAINT XTFTLAKQLG ARGITVNAIL PGFVKTDXNA DATA SEQUENCE ELLSDPXXKQ YATTISAFNR LGEVEDIADT AAFLASPDSR WVTGQLIDVS DATA SEQUENCE GGSCL 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 -2 A HA 0.000 nan 4.320 nan 0.000 0.244 -2 A C 0.000 177.588 177.584 0.007 0.000 1.274 -2 A CA 0.000 52.039 52.037 0.004 0.000 0.836 -2 A CB 0.000 19.002 19.000 0.002 0.000 0.831 -1 N N 1.465 120.170 118.700 0.009 0.000 2.497 -1 N HA 0.483 5.223 4.740 0.001 0.000 0.268 -1 N C 0.282 175.800 175.510 0.014 0.000 1.171 -1 N CA 1.204 54.262 53.050 0.014 0.000 0.948 -1 N CB 0.885 39.383 38.487 0.018 0.000 1.069 -1 N HN 1.031 nan 8.380 nan 0.000 0.460 3 K N 1.535 121.949 120.400 0.023 0.000 2.511 3 K HA 0.262 4.583 4.320 0.001 0.000 0.280 3 K C 1.390 178.006 176.600 0.026 0.000 1.008 3 K CA 1.633 57.934 56.287 0.023 0.000 1.050 3 K CB 0.478 32.989 32.500 0.018 0.000 0.889 3 K HN 0.292 nan 8.250 nan 0.000 0.484 4 G N 2.727 111.546 108.800 0.030 0.000 2.234 4 G HA2 -0.231 3.729 3.960 0.001 0.000 0.260 4 G HA3 -0.231 3.729 3.960 0.001 0.000 0.260 4 G C -0.273 174.654 174.900 0.045 0.000 0.987 4 G CA 0.230 45.350 45.100 0.034 0.000 0.625 4 G HN 0.557 nan 8.290 nan 0.000 0.532 5 K N 0.388 120.816 120.400 0.047 0.000 2.154 5 K HA 0.646 4.966 4.320 0.001 0.000 0.264 5 K C 0.117 176.769 176.600 0.086 0.000 1.008 5 K CA -0.413 55.910 56.287 0.061 0.000 0.937 5 K CB 2.079 34.608 32.500 0.049 0.000 1.002 5 K HN 0.224 nan 8.250 nan 0.000 0.469 6 V N 1.164 121.153 119.914 0.125 0.000 2.487 6 V HA 0.594 4.714 4.120 0.001 0.000 0.298 6 V C -0.399 175.822 176.094 0.211 0.000 1.028 6 V CA -1.029 61.370 62.300 0.164 0.000 0.860 6 V CB 1.590 33.539 31.823 0.209 0.000 0.991 6 V HN 0.859 nan 8.190 nan 0.000 0.427 7 A N 4.549 127.445 122.820 0.127 0.000 2.386 7 A HA 0.928 5.248 4.320 0.001 0.000 0.311 7 A C -1.348 176.219 177.584 -0.029 0.000 1.068 7 A CA -0.602 51.504 52.037 0.114 0.000 0.743 7 A CB 1.674 20.712 19.000 0.062 0.000 1.258 7 A HN 0.895 nan 8.150 nan 0.000 0.429 8 L N 2.780 123.983 121.223 -0.033 0.000 2.313 8 L HA 0.725 5.066 4.340 0.001 0.000 0.283 8 L C -1.193 175.638 176.870 -0.065 0.000 1.013 8 L CA -0.273 54.464 54.840 -0.172 0.000 0.816 8 L CB 1.741 43.589 42.059 -0.352 0.000 1.236 8 L HN 0.394 nan 8.230 nan 0.000 0.419 9 V N 3.754 123.619 119.914 -0.080 0.000 2.378 9 V HA 0.495 4.615 4.120 0.001 0.000 0.288 9 V C 0.364 176.459 176.094 0.000 0.000 1.016 9 V CA -0.354 61.930 62.300 -0.028 0.000 0.840 9 V CB 1.505 33.316 31.823 -0.020 0.000 0.994 9 V HN 0.893 nan 8.190 nan 0.000 0.431 10 T N 0.883 115.444 114.554 0.012 0.000 2.904 10 T HA 0.531 4.881 4.350 0.001 0.000 0.290 10 T C 1.010 175.826 174.700 0.194 0.000 1.018 10 T CA 0.303 62.453 62.100 0.083 0.000 1.075 10 T CB 1.351 70.165 68.868 -0.090 0.000 0.986 10 T HN 1.897 nan 8.240 nan 0.000 0.523 11 G N 1.054 110.102 108.800 0.414 0.000 2.393 11 G HA2 0.013 3.973 3.960 0.001 0.000 0.299 11 G HA3 0.013 3.973 3.960 0.001 0.000 0.299 11 G C 0.549 175.496 174.900 0.078 0.000 0.990 11 G CA -0.007 45.194 45.100 0.169 0.000 1.118 11 G HN 1.587 nan 8.290 nan 0.000 0.513 12 A N -0.339 122.514 122.820 0.056 0.000 2.500 12 A HA 0.652 4.973 4.320 0.001 0.000 0.267 12 A C 2.076 179.666 177.584 0.011 0.000 1.290 12 A CA 1.279 53.332 52.037 0.028 0.000 0.928 12 A CB 0.040 19.049 19.000 0.016 0.000 1.066 12 A HN 0.711 nan 8.150 nan 0.000 0.516 13 S N 0.837 116.542 115.700 0.009 0.000 2.383 13 S HA -0.104 4.367 4.470 0.001 0.000 0.229 13 S C 1.217 175.809 174.600 -0.013 0.000 1.030 13 S CA 1.577 59.769 58.200 -0.014 0.000 1.002 13 S CB -0.175 63.014 63.200 -0.018 0.000 0.829 13 S HN 0.901 nan 8.310 nan 0.000 0.467 14 R N -1.413 119.087 120.500 -0.000 0.000 2.829 14 R HA 0.559 4.899 4.340 0.001 0.000 0.267 14 R C 0.614 176.920 176.300 0.009 0.000 1.051 14 R CA -0.376 55.725 56.100 0.002 0.000 0.927 14 R CB -0.123 30.176 30.300 -0.000 0.000 1.292 14 R HN 0.198 nan 8.270 nan 0.000 0.445 15 G N 0.865 109.671 108.800 0.010 0.000 2.596 15 G HA2 -0.353 3.607 3.960 0.001 0.000 0.295 15 G HA3 -0.353 3.607 3.960 0.001 0.000 0.295 15 G C 0.785 175.693 174.900 0.014 0.000 1.240 15 G CA 0.531 45.639 45.100 0.013 0.000 0.985 15 G HN 0.613 nan 8.290 nan 0.000 0.555 16 I N 1.701 122.281 120.570 0.017 0.000 2.252 16 I HA -0.040 4.131 4.170 0.001 0.000 0.245 16 I C 3.113 179.240 176.117 0.017 0.000 1.102 16 I CA 1.874 63.184 61.300 0.017 0.000 1.385 16 I CB -0.741 37.270 38.000 0.019 0.000 1.064 16 I HN 0.654 nan 8.210 nan 0.000 0.414 17 G N 0.663 109.476 108.800 0.020 0.000 2.440 17 G HA2 -0.296 3.664 3.960 0.001 0.000 0.218 17 G HA3 -0.296 3.664 3.960 0.001 0.000 0.218 17 G C 1.787 176.694 174.900 0.012 0.000 1.154 17 G CA 0.733 45.845 45.100 0.021 0.000 0.767 17 G HN 0.289 nan 8.290 nan 0.000 0.552 18 R N 0.696 121.202 120.500 0.009 0.000 2.096 18 R HA 0.024 4.364 4.340 0.001 0.000 0.235 18 R C 2.771 179.072 176.300 0.003 0.000 1.127 18 R CA 1.506 57.607 56.100 0.003 0.000 0.968 18 R CB -0.401 29.900 30.300 0.002 0.000 0.861 18 R HN 0.290 nan 8.270 nan 0.000 0.440 19 A N 1.096 123.919 122.820 0.006 0.000 1.930 19 A HA -0.082 4.238 4.320 0.001 0.000 0.217 19 A C 2.158 179.746 177.584 0.007 0.000 1.175 19 A CA 1.141 53.182 52.037 0.006 0.000 0.627 19 A CB -0.371 18.633 19.000 0.008 0.000 0.815 19 A HN 0.342 nan 8.150 nan 0.000 0.443 20 I N -0.170 120.406 120.570 0.009 0.000 2.179 20 I HA -0.280 3.890 4.170 0.001 0.000 0.242 20 I C 3.003 179.122 176.117 0.004 0.000 1.088 20 I CA 1.058 62.364 61.300 0.010 0.000 1.357 20 I CB -0.400 37.608 38.000 0.013 0.000 1.051 20 I HN 0.348 nan 8.210 nan 0.000 0.409 21 A N 0.945 123.763 122.820 -0.003 0.000 1.892 21 A HA -0.255 4.066 4.320 0.001 0.000 0.218 21 A C 2.336 179.913 177.584 -0.011 0.000 1.188 21 A CA 1.839 53.867 52.037 -0.015 0.000 0.631 21 A CB -0.535 18.449 19.000 -0.026 0.000 0.822 21 A HN 0.336 nan 8.150 nan 0.000 0.447 22 K N -1.127 119.269 120.400 -0.006 0.000 2.057 22 K HA -0.189 4.131 4.320 0.001 0.000 0.207 22 K C 2.363 178.962 176.600 -0.001 0.000 1.049 22 K CA 1.587 57.872 56.287 -0.004 0.000 0.931 22 K CB -0.177 32.322 32.500 -0.002 0.000 0.714 22 K HN 0.349 nan 8.250 nan 0.000 0.440 23 R N 1.746 122.249 120.500 0.004 0.000 2.066 23 R HA -0.033 4.307 4.340 0.001 0.000 0.232 23 R C 2.087 178.394 176.300 0.011 0.000 1.131 23 R CA 1.266 57.372 56.100 0.009 0.000 0.955 23 R CB -0.752 29.557 30.300 0.014 0.000 0.851 23 R HN 0.123 nan 8.270 nan 0.000 0.432 24 L N 0.022 121.252 121.223 0.011 0.000 2.042 24 L HA -0.130 4.210 4.340 0.001 0.000 0.210 24 L C 2.514 179.391 176.870 0.012 0.000 1.076 24 L CA 1.530 56.378 54.840 0.013 0.000 0.749 24 L CB -0.744 41.322 42.059 0.012 0.000 0.893 24 L HN 0.344 nan 8.230 nan 0.000 0.432 25 A N 0.303 123.126 122.820 0.005 0.000 1.933 25 A HA -0.269 4.051 4.320 0.001 0.000 0.218 25 A C 2.028 179.615 177.584 0.006 0.000 1.175 25 A CA 2.140 54.181 52.037 0.006 0.000 0.628 25 A CB -0.850 18.148 19.000 -0.002 0.000 0.814 25 A HN 0.529 nan 8.150 nan 0.000 0.444 26 N N -0.091 118.611 118.700 0.004 0.000 2.223 26 N HA -0.144 4.596 4.740 0.001 0.000 0.185 26 N C 0.537 176.053 175.510 0.008 0.000 1.016 26 N CA 1.556 54.608 53.050 0.003 0.000 0.863 26 N CB -0.140 38.348 38.487 0.002 0.000 0.983 26 N HN 0.337 nan 8.380 nan 0.000 0.429 27 D N -1.518 118.890 120.400 0.014 0.000 2.340 27 D HA 0.196 4.836 4.640 0.001 0.000 0.220 27 D C 1.094 177.405 176.300 0.019 0.000 1.039 27 D CA 0.799 54.809 54.000 0.018 0.000 0.866 27 D CB 0.197 41.011 40.800 0.024 0.000 0.913 27 D HN 0.447 nan 8.370 nan 0.000 0.523 28 G N -0.062 108.749 108.800 0.018 0.000 2.211 28 G HA2 -0.144 3.817 3.960 0.001 0.000 0.201 28 G HA3 -0.144 3.817 3.960 0.001 0.000 0.201 28 G C 0.546 175.462 174.900 0.027 0.000 0.997 28 G CA -0.045 45.068 45.100 0.020 0.000 0.652 28 G HN 0.549 nan 8.290 nan 0.000 0.500 29 A N 0.364 123.202 122.820 0.029 0.000 2.425 29 A HA 0.685 5.006 4.320 0.001 0.000 0.249 29 A C 0.426 178.036 177.584 0.045 0.000 1.084 29 A CA 0.126 52.187 52.037 0.039 0.000 0.781 29 A CB 0.690 19.712 19.000 0.037 0.000 1.019 29 A HN 1.558 nan 8.150 nan 0.000 0.490 30 L N 3.616 124.879 121.223 0.066 0.000 2.418 30 L HA 0.444 4.785 4.340 0.001 0.000 0.274 30 L C -0.487 176.419 176.870 0.060 0.000 1.135 30 L CA 0.529 55.424 54.840 0.091 0.000 0.870 30 L CB 0.647 42.789 42.059 0.139 0.000 1.154 30 L HN 0.353 nan 8.230 nan 0.000 0.462 31 V N 5.991 125.907 119.914 0.004 0.000 2.378 31 V HA 0.617 4.738 4.120 0.001 0.000 0.288 31 V C 0.435 176.299 176.094 -0.383 0.000 1.016 31 V CA -0.571 61.659 62.300 -0.116 0.000 0.840 31 V CB 1.067 32.842 31.823 -0.080 0.000 0.994 31 V HN 0.982 nan 8.190 nan 0.000 0.431 32 A N 6.625 129.108 122.820 -0.561 0.000 2.347 32 A HA 0.662 4.983 4.320 0.001 0.000 0.287 32 A C -0.165 177.128 177.584 -0.484 0.000 1.199 32 A CA -0.134 51.308 52.037 -0.991 0.000 0.851 32 A CB -0.220 18.291 19.000 -0.815 0.000 1.118 32 A HN 0.816 nan 8.150 nan 0.000 0.525 33 I N 4.954 125.279 120.570 -0.410 0.000 2.287 33 I HA 0.132 4.302 4.170 0.001 0.000 0.290 33 I C 0.654 176.742 176.117 -0.049 0.000 1.069 33 I CA -0.231 60.976 61.300 -0.154 0.000 1.237 33 I CB 0.279 38.224 38.000 -0.092 0.000 1.418 33 I HN 0.759 nan 8.210 nan 0.000 0.481 34 H N 8.077 127.077 119.070 -0.117 0.000 2.562 34 H HA 0.305 4.862 4.556 0.001 0.000 0.352 34 H C -1.563 173.764 175.328 -0.002 0.000 1.125 34 H CA -0.169 55.800 56.048 -0.132 0.000 1.379 34 H CB 1.266 30.919 29.762 -0.182 0.000 1.464 34 H HN 0.548 nan 8.280 nan 0.000 0.563 35 Y N 0.851 120.559 120.300 -0.986 0.000 2.562 35 Y HA 0.482 5.033 4.550 0.001 0.000 0.345 35 Y C 0.431 175.891 175.900 -0.732 0.000 1.045 35 Y CA -0.801 56.862 58.100 -0.728 0.000 1.028 35 Y CB 1.149 39.427 38.460 -0.303 0.000 1.297 35 Y HN 0.523 nan 8.280 nan 0.000 0.463 36 G N 0.440 109.092 108.800 -0.247 0.000 2.719 36 G HA2 0.009 3.970 3.960 0.001 0.000 0.211 36 G HA3 0.009 3.970 3.960 0.001 0.000 0.211 36 G C 0.346 175.265 174.900 0.032 0.000 1.140 36 G CA 0.781 45.830 45.100 -0.085 0.000 0.790 36 G HN 0.661 nan 8.290 nan 0.000 0.529 37 N N -0.911 117.874 118.700 0.141 0.000 3.379 37 N HA 0.195 4.935 4.740 0.001 0.000 0.197 37 N C 0.096 175.726 175.510 0.199 0.000 1.350 37 N CA -0.327 52.803 53.050 0.133 0.000 1.140 37 N CB 0.534 39.062 38.487 0.067 0.000 1.164 37 N HN -0.163 nan 8.380 nan 0.000 0.627 38 R N 1.453 122.000 120.500 0.079 0.000 2.474 38 R HA 0.255 4.596 4.340 0.001 0.000 0.295 38 R C 0.469 176.573 176.300 -0.327 0.000 0.980 38 R CA -0.382 55.695 56.100 -0.039 0.000 0.934 38 R CB 1.422 31.692 30.300 -0.049 0.000 1.101 38 R HN 0.516 nan 8.270 nan 0.000 0.469 39 K N 1.163 121.263 120.400 -0.500 0.000 2.432 39 K HA -0.080 4.241 4.320 0.001 0.000 0.196 39 K C 0.491 176.763 176.600 -0.547 0.000 1.038 39 K CA 1.105 56.790 56.287 -1.002 0.000 0.986 39 K CB 0.291 32.442 32.500 -0.581 0.000 0.782 39 K HN 0.422 nan 8.250 nan 0.000 0.485 40 E N 1.810 121.829 120.200 -0.303 0.000 2.072 40 E HA -0.124 4.227 4.350 0.001 0.000 0.191 40 E C 1.906 178.409 176.600 -0.163 0.000 0.985 40 E CA 1.208 57.495 56.400 -0.187 0.000 0.801 40 E CB 0.053 29.680 29.700 -0.123 0.000 0.750 40 E HN 0.335 nan 8.360 nan 0.000 0.452 41 E N 0.335 120.438 120.200 -0.162 0.000 2.058 41 E HA -0.245 4.105 4.350 0.001 0.000 0.194 41 E C 2.122 178.653 176.600 -0.115 0.000 0.997 41 E CA 1.291 57.623 56.400 -0.114 0.000 0.801 41 E CB -0.286 29.357 29.700 -0.096 0.000 0.746 41 E HN 0.286 nan 8.360 nan 0.000 0.450 42 A N 1.558 124.262 122.820 -0.193 0.000 1.898 42 A HA -0.208 4.113 4.320 0.001 0.000 0.216 42 A C 2.010 179.540 177.584 -0.089 0.000 1.181 42 A CA 1.436 53.390 52.037 -0.138 0.000 0.620 42 A CB -0.452 18.436 19.000 -0.187 0.000 0.819 42 A HN 0.197 nan 8.150 nan 0.000 0.442 43 E N -0.819 119.305 120.200 -0.127 0.000 2.110 43 E HA -0.226 4.124 4.350 0.001 0.000 0.193 43 E C 2.024 178.629 176.600 0.009 0.000 0.988 43 E CA 1.263 57.636 56.400 -0.045 0.000 0.804 43 E CB -0.066 29.593 29.700 -0.069 0.000 0.745 43 E HN 0.681 nan 8.360 nan 0.000 0.458 44 E N 0.525 120.716 120.200 -0.015 0.000 2.072 44 E HA -0.122 4.228 4.350 0.001 0.000 0.191 44 E C 1.920 178.571 176.600 0.086 0.000 0.985 44 E CA 1.603 58.023 56.400 0.034 0.000 0.801 44 E CB -0.264 29.430 29.700 -0.010 0.000 0.750 44 E HN 0.049 nan 8.360 nan 0.000 0.452 45 T N 0.158 114.732 114.554 0.034 0.000 2.684 45 T HA -0.152 4.198 4.350 0.001 0.000 0.267 45 T C 1.901 176.624 174.700 0.040 0.000 1.036 45 T CA 1.595 63.713 62.100 0.030 0.000 1.148 45 T CB -0.483 68.386 68.868 0.002 0.000 0.863 45 T HN 0.024 nan 8.240 nan 0.000 0.436 46 V N 0.618 120.558 119.914 0.044 0.000 2.282 46 V HA -0.232 3.888 4.120 0.001 0.000 0.249 46 V C 2.023 178.164 176.094 0.077 0.000 1.057 46 V CA 1.995 64.329 62.300 0.056 0.000 1.032 46 V CB -0.779 31.088 31.823 0.072 0.000 0.645 46 V HN 0.541 nan 8.190 nan 0.000 0.447 47 Y N 1.172 121.470 120.300 -0.003 0.000 2.165 47 Y HA -0.268 4.282 4.550 0.000 0.000 0.286 47 Y C 2.512 178.412 175.900 -0.001 0.000 1.155 47 Y CA 2.253 60.352 58.100 -0.001 0.000 1.164 47 Y CB -0.201 38.255 38.460 -0.007 0.000 0.978 47 Y HN 0.381 nan 8.280 nan 0.000 0.513 48 E N 0.179 120.397 120.200 0.030 0.000 2.077 48 E HA -0.199 4.152 4.350 0.001 0.000 0.193 48 E C 2.236 178.777 176.600 -0.098 0.000 0.989 48 E CA 1.646 58.018 56.400 -0.047 0.000 0.800 48 E CB -0.249 29.477 29.700 0.043 0.000 0.746 48 E HN 0.542 nan 8.360 nan 0.000 0.452 49 I N 1.221 121.757 120.570 -0.056 0.000 2.179 49 I HA -0.335 3.836 4.170 0.001 0.000 0.242 49 I C 2.503 178.574 176.117 -0.077 0.000 1.088 49 I CA 1.379 62.650 61.300 -0.049 0.000 1.357 49 I CB -0.226 37.761 38.000 -0.021 0.000 1.051 49 I HN 0.134 nan 8.210 nan 0.000 0.409 50 Q N 0.226 119.965 119.800 -0.102 0.000 2.124 50 Q HA -0.192 4.149 4.340 0.001 0.000 0.202 50 Q C 2.386 178.278 176.000 -0.180 0.000 0.977 50 Q CA 2.041 57.773 55.803 -0.117 0.000 0.850 50 Q CB -0.204 28.473 28.738 -0.101 0.000 0.901 50 Q HN 0.623 nan 8.270 nan 0.000 0.429 51 S N 0.925 116.440 115.700 -0.309 0.000 2.399 51 S HA -0.090 4.380 4.470 0.001 0.000 0.231 51 S C 1.389 175.899 174.600 -0.150 0.000 1.022 51 S CA 0.997 59.020 58.200 -0.294 0.000 0.983 51 S CB -0.152 62.789 63.200 -0.432 0.000 0.803 51 S HN 0.294 nan 8.310 nan 0.000 0.480 52 N N 1.477 120.108 118.700 -0.115 0.000 2.383 52 N HA 0.213 4.953 4.740 0.001 0.000 0.192 52 N C 1.169 176.650 175.510 -0.049 0.000 1.141 52 N CA 0.764 53.775 53.050 -0.066 0.000 0.851 52 N CB 0.396 38.853 38.487 -0.049 0.000 0.976 52 N HN 0.721 nan 8.380 nan 0.000 0.465 53 G N -0.757 108.010 108.800 -0.055 0.000 2.176 53 G HA2 -0.190 3.770 3.960 0.001 0.000 0.232 53 G HA3 -0.190 3.770 3.960 0.001 0.000 0.232 53 G C 0.439 175.325 174.900 -0.022 0.000 0.986 53 G CA -0.033 45.046 45.100 -0.035 0.000 0.643 53 G HN 0.602 nan 8.290 nan 0.000 0.522 54 G N -0.637 108.148 108.800 -0.025 0.000 2.531 54 G HA2 0.645 4.605 3.960 0.001 0.000 0.313 54 G HA3 0.645 4.605 3.960 0.001 0.000 0.313 54 G C -0.255 174.647 174.900 0.004 0.000 1.238 54 G CA 0.379 45.475 45.100 -0.007 0.000 0.994 54 G HN 0.830 nan 8.290 nan 0.000 0.493 55 S N -0.917 114.798 115.700 0.024 0.000 2.519 55 S HA 0.803 5.273 4.470 0.001 0.000 0.309 55 S C -0.143 174.502 174.600 0.074 0.000 1.100 55 S CA -0.140 58.093 58.200 0.054 0.000 1.059 55 S CB 1.501 64.741 63.200 0.066 0.000 1.008 55 S HN 1.314 nan 8.310 nan 0.000 0.478 56 A N 2.416 125.301 122.820 0.108 0.000 2.601 56 A HA 0.911 5.232 4.320 0.001 0.000 0.291 56 A C -1.609 176.109 177.584 0.223 0.000 1.075 56 A CA -0.933 51.160 52.037 0.093 0.000 0.671 56 A CB 0.988 19.986 19.000 -0.002 0.000 1.277 56 A HN 1.064 nan 8.150 nan 0.000 0.417 57 F N -0.789 119.170 119.950 0.015 0.000 2.686 57 F HA 0.837 5.364 4.527 0.000 0.000 0.311 57 F C -0.159 175.667 175.800 0.042 0.000 1.128 57 F CA -0.353 57.663 58.000 0.026 0.000 0.946 57 F CB 1.325 40.335 39.000 0.016 0.000 1.336 57 F HN 0.876 nan 8.300 nan 0.000 0.457 58 S N 1.464 117.281 115.700 0.194 0.000 2.578 58 S HA 0.881 5.352 4.470 0.001 0.000 0.301 58 S C -1.085 173.665 174.600 0.250 0.000 1.091 58 S CA -0.632 57.660 58.200 0.154 0.000 1.032 58 S CB 1.715 65.049 63.200 0.224 0.000 1.064 58 S HN 0.756 nan 8.310 nan 0.000 0.508 59 I N 1.212 121.848 120.570 0.109 0.000 2.607 59 I HA 0.491 4.661 4.170 0.001 0.000 0.290 59 I C 0.205 176.014 176.117 -0.512 0.000 1.129 59 I CA -0.817 60.461 61.300 -0.036 0.000 1.042 59 I CB 2.356 40.349 38.000 -0.013 0.000 1.242 59 I HN 0.928 nan 8.210 nan 0.000 0.421 60 G N 4.207 112.604 108.800 -0.672 0.000 2.356 60 G HA2 0.797 4.757 3.960 0.001 0.000 0.322 60 G HA3 0.797 4.757 3.960 0.001 0.000 0.322 60 G C -1.002 173.665 174.900 -0.388 0.000 1.125 60 G CA -0.371 44.051 45.100 -1.130 0.000 0.885 60 G HN 0.802 nan 8.290 nan 0.000 0.467 61 A N 2.001 124.678 122.820 -0.239 0.000 2.532 61 A HA 0.564 4.885 4.320 0.001 0.000 0.296 61 A C -0.864 176.776 177.584 0.093 0.000 1.058 61 A CA -0.865 51.169 52.037 -0.005 0.000 0.729 61 A CB 1.540 20.554 19.000 0.024 0.000 1.285 61 A HN 0.732 nan 8.150 nan 0.000 0.396 62 N N 2.353 121.080 118.700 0.046 0.000 2.406 62 N HA 0.346 5.086 4.740 0.001 0.000 0.251 62 N C 0.054 175.597 175.510 0.055 0.000 1.069 62 N CA -0.398 52.686 53.050 0.057 0.000 0.947 62 N CB 0.211 38.721 38.487 0.040 0.000 1.111 62 N HN 0.549 nan 8.380 nan 0.000 0.497 63 L N 2.430 123.693 121.223 0.065 0.000 2.645 63 L HA 0.184 4.524 4.340 0.001 0.000 0.234 63 L C 1.200 178.082 176.870 0.020 0.000 1.165 63 L CA 0.043 54.900 54.840 0.028 0.000 0.944 63 L CB -0.103 41.962 42.059 0.010 0.000 1.149 63 L HN 0.534 nan 8.230 nan 0.000 0.446 64 E N 0.461 120.674 120.200 0.021 0.000 2.427 64 E HA -0.020 4.330 4.350 0.001 0.000 0.196 64 E C 0.819 177.415 176.600 -0.007 0.000 1.028 64 E CA 0.354 56.758 56.400 0.008 0.000 0.864 64 E CB 0.332 30.039 29.700 0.012 0.000 0.813 64 E HN 0.502 nan 8.360 nan 0.000 0.514 65 S N -0.937 114.755 115.700 -0.013 0.000 2.627 65 S HA 0.355 4.825 4.470 0.001 0.000 0.283 65 S C 0.683 175.220 174.600 -0.106 0.000 1.127 65 S CA -0.818 57.341 58.200 -0.067 0.000 0.863 65 S CB 1.215 64.389 63.200 -0.043 0.000 1.121 65 S HN 0.015 nan 8.310 nan 0.000 0.479 66 L N 0.970 122.053 121.223 -0.235 0.000 2.362 66 L HA -0.061 4.279 4.340 0.001 0.000 0.219 66 L C 2.195 178.961 176.870 -0.174 0.000 1.134 66 L CA 0.879 55.574 54.840 -0.242 0.000 0.807 66 L CB -0.779 41.037 42.059 -0.405 0.000 0.927 66 L HN 0.777 nan 8.230 nan 0.000 0.447 67 H N -0.019 119.030 119.070 -0.035 0.000 2.387 67 H HA -0.082 4.474 4.556 0.000 0.000 0.299 67 H C 2.272 177.599 175.328 -0.003 0.000 1.090 67 H CA 1.318 57.356 56.048 -0.016 0.000 1.332 67 H CB -0.470 29.283 29.762 -0.015 0.000 1.386 67 H HN 0.332 nan 8.280 nan 0.000 0.516 68 G N 0.468 109.323 108.800 0.091 0.000 2.422 68 G HA2 -0.178 3.782 3.960 0.001 0.000 0.218 68 G HA3 -0.178 3.782 3.960 0.001 0.000 0.218 68 G C 1.954 176.865 174.900 0.019 0.000 1.146 68 G CA 1.055 46.183 45.100 0.046 0.000 0.769 68 G HN 0.297 nan 8.290 nan 0.000 0.547 69 V N 0.766 120.697 119.914 0.028 0.000 2.295 69 V HA -0.195 3.925 4.120 0.001 0.000 0.246 69 V C 2.674 178.855 176.094 0.146 0.000 1.049 69 V CA 2.273 64.616 62.300 0.072 0.000 1.024 69 V CB -0.587 31.310 31.823 0.124 0.000 0.648 69 V HN 0.474 nan 8.190 nan 0.000 0.447 70 E N 0.422 120.699 120.200 0.127 0.000 2.058 70 E HA -0.234 4.116 4.350 0.001 0.000 0.194 70 E C 2.328 178.998 176.600 0.116 0.000 0.997 70 E CA 1.462 57.946 56.400 0.141 0.000 0.801 70 E CB -0.393 29.381 29.700 0.124 0.000 0.746 70 E HN 0.599 nan 8.360 nan 0.000 0.450 71 A N 1.183 124.048 122.820 0.074 0.000 1.933 71 A HA -0.165 4.155 4.320 0.001 0.000 0.218 71 A C 2.167 179.753 177.584 0.003 0.000 1.175 71 A CA 1.035 53.096 52.037 0.039 0.000 0.628 71 A CB -0.544 18.472 19.000 0.026 0.000 0.814 71 A HN 0.228 nan 8.150 nan 0.000 0.444 72 L N -1.347 119.847 121.223 -0.047 0.000 1.989 72 L HA -0.184 4.157 4.340 0.001 0.000 0.211 72 L C 2.267 179.011 176.870 -0.209 0.000 1.071 72 L CA 2.131 56.860 54.840 -0.186 0.000 0.749 72 L CB -0.968 40.872 42.059 -0.366 0.000 0.890 72 L HN 0.456 nan 8.230 nan 0.000 0.431 73 Y N -0.928 119.365 120.300 -0.011 0.000 2.314 73 Y HA -0.134 4.416 4.550 0.001 0.000 0.293 73 Y C 3.017 178.925 175.900 0.013 0.000 1.129 73 Y CA 1.457 59.559 58.100 0.004 0.000 1.201 73 Y CB -0.809 37.667 38.460 0.027 0.000 0.999 73 Y HN 0.362 nan 8.280 nan 0.000 0.541 74 S N -0.792 114.994 115.700 0.143 0.000 2.356 74 S HA -0.204 4.266 4.470 0.001 0.000 0.223 74 S C 2.321 176.953 174.600 0.054 0.000 1.032 74 S CA 1.858 60.110 58.200 0.086 0.000 1.005 74 S CB -0.514 62.724 63.200 0.063 0.000 0.867 74 S HN 0.427 nan 8.310 nan 0.000 0.449 75 S N 1.353 117.071 115.700 0.031 0.000 2.368 75 S HA -0.034 4.436 4.470 0.001 0.000 0.225 75 S C 1.739 176.360 174.600 0.036 0.000 1.030 75 S CA 1.307 59.521 58.200 0.024 0.000 0.999 75 S CB -0.599 62.608 63.200 0.013 0.000 0.844 75 S HN 0.480 nan 8.310 nan 0.000 0.459 76 L N 2.147 123.384 121.223 0.023 0.000 2.056 76 L HA -0.091 4.249 4.340 0.001 0.000 0.207 76 L C 1.573 178.476 176.870 0.056 0.000 1.078 76 L CA 1.804 56.665 54.840 0.034 0.000 0.749 76 L CB -0.728 41.273 42.059 -0.097 0.000 0.901 76 L HN 0.071 nan 8.230 nan 0.000 0.433 77 D N -0.422 120.028 120.400 0.082 0.000 2.104 77 D HA -0.178 4.463 4.640 0.001 0.000 0.194 77 D C 1.927 178.246 176.300 0.033 0.000 0.994 77 D CA 1.176 55.224 54.000 0.080 0.000 0.830 77 D CB -0.262 40.593 40.800 0.092 0.000 0.959 77 D HN 0.348 nan 8.370 nan 0.000 0.452 78 N N 0.832 119.542 118.700 0.016 0.000 2.058 78 N HA -0.129 4.612 4.740 0.001 0.000 0.191 78 N C 1.665 177.139 175.510 -0.060 0.000 1.037 78 N CA 0.806 53.847 53.050 -0.014 0.000 0.848 78 N CB -0.227 38.254 38.487 -0.010 0.000 1.021 78 N HN 0.278 nan 8.380 nan 0.000 0.422 79 E N 0.859 121.001 120.200 -0.096 0.000 2.051 79 E HA -0.089 4.261 4.350 0.001 0.000 0.192 79 E C 2.267 178.715 176.600 -0.253 0.000 0.991 79 E CA 0.577 56.820 56.400 -0.262 0.000 0.799 79 E CB -0.338 29.115 29.700 -0.413 0.000 0.748 79 E HN 0.369 nan 8.360 nan 0.000 0.449 80 L N 0.600 121.756 121.223 -0.111 0.000 2.056 80 L HA -0.207 4.133 4.340 0.001 0.000 0.207 80 L C 2.775 179.629 176.870 -0.026 0.000 1.078 80 L CA 1.054 55.871 54.840 -0.038 0.000 0.749 80 L CB -0.406 41.689 42.059 0.061 0.000 0.901 80 L HN 0.137 nan 8.230 nan 0.000 0.433 81 Q N 0.865 120.656 119.800 -0.015 0.000 2.061 81 Q HA -0.263 4.077 4.340 0.001 0.000 0.204 81 Q C 1.872 177.855 176.000 -0.028 0.000 0.984 81 Q CA 2.320 58.118 55.803 -0.007 0.000 0.846 81 Q CB -0.220 28.518 28.738 0.001 0.000 0.902 81 Q HN 0.364 nan 8.270 nan 0.000 0.421 82 N N -0.816 117.851 118.700 -0.056 0.000 2.216 82 N HA -0.067 4.673 4.740 0.001 0.000 0.183 82 N C 1.428 176.896 175.510 -0.070 0.000 1.017 82 N CA 1.166 54.179 53.050 -0.062 0.000 0.861 82 N CB 0.078 38.517 38.487 -0.080 0.000 0.986 82 N HN 0.202 nan 8.380 nan 0.000 0.428 83 R N -1.573 118.866 120.500 -0.102 0.000 2.153 83 R HA 0.053 4.394 4.340 0.001 0.000 0.218 83 R C 1.212 177.491 176.300 -0.035 0.000 1.072 83 R CA 1.633 57.678 56.100 -0.092 0.000 0.990 83 R CB 0.062 30.263 30.300 -0.165 0.000 0.889 83 R HN 0.412 nan 8.270 nan 0.000 0.452 84 T N -5.560 108.984 114.554 -0.018 0.000 3.041 84 T HA 0.234 4.584 4.350 0.001 0.000 0.276 84 T C 1.175 175.883 174.700 0.014 0.000 0.948 84 T CA 0.359 62.466 62.100 0.012 0.000 0.885 84 T CB 1.281 70.172 68.868 0.040 0.000 1.175 84 T HN 0.273 nan 8.240 nan 0.000 0.529 85 G N 0.636 109.440 108.800 0.006 0.000 2.159 85 G HA2 -0.138 3.822 3.960 0.001 0.000 0.256 85 G HA3 -0.138 3.822 3.960 0.001 0.000 0.256 85 G C 0.047 174.958 174.900 0.019 0.000 0.977 85 G CA 0.386 45.492 45.100 0.009 0.000 0.652 85 G HN 1.298 nan 8.290 nan 0.000 0.531 86 S N -1.751 113.967 115.700 0.030 0.000 2.550 86 S HA 0.656 5.126 4.470 0.001 0.000 0.270 86 S C 0.906 175.548 174.600 0.069 0.000 1.145 86 S CA 1.013 59.241 58.200 0.047 0.000 0.852 86 S CB 1.224 64.456 63.200 0.054 0.000 1.119 86 S HN 1.243 nan 8.310 nan 0.000 0.465 87 T N 0.351 114.955 114.554 0.083 0.000 3.107 87 T HA 0.324 4.675 4.350 0.001 0.000 0.249 87 T C 0.290 175.117 174.700 0.212 0.000 1.096 87 T CA -0.070 62.106 62.100 0.127 0.000 1.012 87 T CB -0.165 68.768 68.868 0.109 0.000 0.977 87 T HN 0.341 nan 8.240 nan 0.000 0.527 88 K N 1.732 122.239 120.400 0.178 0.000 2.154 88 K HA 0.568 4.888 4.320 0.001 0.000 0.264 88 K C -0.413 176.380 176.600 0.321 0.000 1.008 88 K CA -0.515 55.884 56.287 0.187 0.000 0.937 88 K CB 0.992 33.537 32.500 0.075 0.000 1.002 88 K HN 0.515 nan 8.250 nan 0.000 0.469 89 F N -1.679 118.299 119.950 0.047 0.000 2.869 89 F HA 0.448 4.975 4.527 0.000 0.000 0.325 89 F C -0.013 175.805 175.800 0.029 0.000 1.184 89 F CA -0.855 57.173 58.000 0.048 0.000 0.951 89 F CB 1.164 40.206 39.000 0.070 0.000 1.421 89 F HN 0.319 nan 8.300 nan 0.000 0.501 90 D N 0.159 120.602 120.400 0.071 0.000 2.457 90 D HA 0.315 4.956 4.640 0.001 0.000 0.254 90 D C -0.141 176.146 176.300 -0.021 0.000 1.097 90 D CA 0.837 54.822 54.000 -0.025 0.000 0.870 90 D CB 1.963 42.789 40.800 0.042 0.000 1.253 90 D HN 0.318 nan 8.370 nan 0.000 0.500 91 I N 1.683 122.332 120.570 0.130 0.000 2.548 91 I HA 0.210 4.380 4.170 0.001 0.000 0.287 91 I C -1.584 174.678 176.117 0.242 0.000 1.103 91 I CA -0.830 60.539 61.300 0.114 0.000 1.049 91 I CB 3.018 41.072 38.000 0.090 0.000 1.232 91 I HN -0.212 nan 8.210 nan 0.000 0.429 92 L N 8.308 129.629 121.223 0.164 0.000 2.349 92 L HA 0.624 4.965 4.340 0.001 0.000 0.278 92 L C -1.242 175.684 176.870 0.094 0.000 0.996 92 L CA -0.287 54.681 54.840 0.213 0.000 0.825 92 L CB 1.255 43.443 42.059 0.214 0.000 1.243 92 L HN 0.315 nan 8.230 nan 0.000 0.412 93 I N 4.399 125.011 120.570 0.070 0.000 2.359 93 I HA 0.296 4.467 4.170 0.001 0.000 0.284 93 I C -0.251 175.881 176.117 0.024 0.000 1.018 93 I CA -0.345 60.976 61.300 0.036 0.000 1.173 93 I CB 0.980 38.995 38.000 0.025 0.000 1.326 93 I HN 0.649 nan 8.210 nan 0.000 0.462 94 N N 4.560 123.272 118.700 0.021 0.000 2.663 94 N HA 0.086 4.826 4.740 0.001 0.000 0.250 94 N C 1.017 176.537 175.510 0.015 0.000 1.129 94 N CA -0.093 52.965 53.050 0.013 0.000 0.995 94 N CB 0.341 38.836 38.487 0.014 0.000 1.324 94 N HN 0.530 nan 8.380 nan 0.000 0.512 95 N N 1.738 120.451 118.700 0.021 0.000 2.454 95 N HA 0.110 4.850 4.740 0.001 0.000 0.177 95 N C 0.103 175.639 175.510 0.043 0.000 1.049 95 N CA -0.160 52.909 53.050 0.031 0.000 0.887 95 N CB 0.343 38.850 38.487 0.034 0.000 1.095 95 N HN 0.400 nan 8.380 nan 0.000 0.446 96 A N -0.109 122.742 122.820 0.051 0.000 2.567 96 A HA 0.492 4.813 4.320 0.001 0.000 0.240 96 A C 0.648 178.265 177.584 0.054 0.000 1.053 96 A CA 0.821 52.901 52.037 0.071 0.000 0.755 96 A CB -0.669 18.382 19.000 0.085 0.000 0.978 96 A HN 0.511 nan 8.150 nan 0.000 0.507 97 G N 0.615 109.453 108.800 0.063 0.000 2.451 97 G HA2 0.553 4.514 3.960 0.001 0.000 0.292 97 G HA3 0.553 4.514 3.960 0.001 0.000 0.292 97 G C -0.786 174.158 174.900 0.073 0.000 1.427 97 G CA -0.169 44.969 45.100 0.063 0.000 0.792 97 G HN 1.544 nan 8.290 nan 0.000 0.498 98 I N -2.809 117.811 120.570 0.083 0.000 3.108 98 I HA 0.974 5.145 4.170 0.001 0.000 0.312 98 I C 0.410 176.615 176.117 0.147 0.000 1.095 98 I CA -1.216 60.126 61.300 0.071 0.000 1.000 98 I CB 2.643 40.649 38.000 0.010 0.000 1.229 98 I HN 0.990 nan 8.210 nan 0.000 0.454 99 G N 2.079 110.915 108.800 0.060 0.000 5.252 99 G HA2 0.350 4.310 3.960 0.001 0.000 0.214 99 G HA3 0.350 4.310 3.960 0.001 0.000 0.214 99 G C -2.600 172.340 174.900 0.066 0.000 0.817 99 G CA -0.361 44.712 45.100 -0.044 0.000 0.715 99 G HN 0.558 nan 8.290 nan 0.000 0.480 100 P HA 0.385 nan 4.420 nan 0.000 0.272 100 P C 0.481 177.938 177.300 0.261 0.000 1.223 100 P CA 0.184 63.404 63.100 0.201 0.000 0.784 100 P CB 1.611 33.423 31.700 0.186 0.000 0.923 101 G N -0.103 108.660 108.800 -0.061 0.000 2.389 101 G HA2 0.612 4.572 3.960 0.001 0.000 0.317 101 G HA3 0.612 4.572 3.960 0.001 0.000 0.317 101 G C -1.193 173.448 174.900 -0.431 0.000 1.137 101 G CA -0.451 44.201 45.100 -0.746 0.000 0.870 101 G HN 0.728 nan 8.290 nan 0.000 0.496 102 A N 0.918 123.415 122.820 -0.537 0.000 2.565 102 A HA 0.601 4.921 4.320 0.001 0.000 0.298 102 A C -0.909 176.448 177.584 -0.377 0.000 1.062 102 A CA -0.809 50.938 52.037 -0.484 0.000 0.723 102 A CB 0.513 19.052 19.000 -0.768 0.000 1.282 102 A HN 0.544 nan 8.150 nan 0.000 0.400 103 F N 1.399 121.233 119.950 -0.194 0.000 2.485 103 F HA 0.234 4.762 4.527 0.001 0.000 0.327 103 F C 1.963 177.716 175.800 -0.079 0.000 1.203 103 F CA 0.761 58.700 58.000 -0.101 0.000 1.295 103 F CB 0.543 39.495 39.000 -0.080 0.000 1.191 103 F HN 0.701 nan 8.300 nan 0.000 0.588 104 I N 1.413 122.098 120.570 0.191 0.000 2.145 104 I HA -0.318 3.853 4.170 0.001 0.000 0.244 104 I C 2.449 178.606 176.117 0.066 0.000 1.075 104 I CA 1.811 63.179 61.300 0.114 0.000 1.332 104 I CB -0.283 37.783 38.000 0.109 0.000 1.033 104 I HN 0.754 nan 8.210 nan 0.000 0.410 105 E N 0.637 120.876 120.200 0.065 0.000 2.338 105 E HA -0.249 4.101 4.350 0.001 0.000 0.197 105 E C 1.290 177.886 176.600 -0.006 0.000 1.007 105 E CA 1.282 57.690 56.400 0.014 0.000 0.849 105 E CB -0.409 29.282 29.700 -0.015 0.000 0.774 105 E HN 0.700 nan 8.360 nan 0.000 0.506 106 E N 0.662 120.857 120.200 -0.007 0.000 2.474 106 E HA 0.084 4.434 4.350 0.001 0.000 0.195 106 E C -0.249 176.249 176.600 -0.171 0.000 1.039 106 E CA 0.034 56.389 56.400 -0.076 0.000 0.881 106 E CB 0.592 30.246 29.700 -0.077 0.000 0.970 106 E HN 0.039 nan 8.360 nan 0.000 0.486 107 T N 2.359 116.837 114.554 -0.127 0.000 2.729 107 T HA 0.129 4.479 4.350 0.001 0.000 0.296 107 T C 0.335 175.036 174.700 0.003 0.000 0.928 107 T CA -0.338 61.680 62.100 -0.137 0.000 1.045 107 T CB 0.919 69.811 68.868 0.040 0.000 0.902 107 T HN 0.138 nan 8.240 nan 0.000 0.500 108 T N 0.435 115.013 114.554 0.041 0.000 2.847 108 T HA 0.316 4.666 4.350 0.001 0.000 0.279 108 T C 1.332 176.144 174.700 0.187 0.000 0.984 108 T CA -0.868 61.292 62.100 0.100 0.000 0.988 108 T CB 1.287 70.217 68.868 0.104 0.000 1.040 108 T HN 0.612 nan 8.240 nan 0.000 0.528 109 E N 0.328 120.602 120.200 0.124 0.000 2.058 109 E HA -0.259 4.091 4.350 0.001 0.000 0.194 109 E C 2.084 178.807 176.600 0.206 0.000 0.997 109 E CA 1.431 57.910 56.400 0.132 0.000 0.801 109 E CB -0.173 29.566 29.700 0.065 0.000 0.746 109 E HN 0.735 nan 8.360 nan 0.000 0.450 110 Q N -0.059 119.844 119.800 0.171 0.000 2.077 110 Q HA -0.193 4.147 4.340 0.001 0.000 0.206 110 Q C 1.884 178.006 176.000 0.202 0.000 0.989 110 Q CA 2.110 58.010 55.803 0.161 0.000 0.853 110 Q CB -0.495 28.321 28.738 0.130 0.000 0.907 110 Q HN 0.380 nan 8.270 nan 0.000 0.418 111 F N -0.326 119.686 119.950 0.103 0.000 2.102 111 F HA -0.221 4.306 4.527 0.001 0.000 0.298 111 F C 1.897 177.769 175.800 0.119 0.000 1.105 111 F CA 1.351 59.408 58.000 0.095 0.000 1.239 111 F CB -0.199 38.853 39.000 0.087 0.000 0.991 111 F HN 0.123 nan 8.300 nan 0.000 0.474 112 F N 1.144 121.256 119.950 0.270 0.000 2.113 112 F HA -0.208 4.319 4.527 0.001 0.000 0.297 112 F C 2.241 178.072 175.800 0.053 0.000 1.103 112 F CA 1.986 60.086 58.000 0.167 0.000 1.248 112 F CB -0.570 38.521 39.000 0.152 0.000 0.999 112 F HN -0.096 nan 8.300 nan 0.000 0.475 113 D N 0.297 120.890 120.400 0.323 0.000 2.117 113 D HA -0.164 4.476 4.640 0.001 0.000 0.197 113 D C 1.403 177.709 176.300 0.010 0.000 0.987 113 D CA 0.810 54.915 54.000 0.176 0.000 0.829 113 D CB -0.503 40.392 40.800 0.158 0.000 0.961 113 D HN 0.257 nan 8.370 nan 0.000 0.460 117 S N 0.774 116.439 115.700 -0.059 0.000 2.370 117 S HA -0.169 4.301 4.470 0.001 0.000 0.226 117 S C 1.747 176.342 174.600 -0.008 0.000 1.033 117 S CA 2.118 60.307 58.200 -0.019 0.000 1.011 117 S CB 0.034 63.222 63.200 -0.020 0.000 0.852 117 S HN 0.395 nan 8.310 nan 0.000 0.457 118 V N 1.970 121.866 119.914 -0.030 0.000 2.446 118 V HA 0.011 4.131 4.120 0.001 0.000 0.244 118 V C 1.755 177.844 176.094 -0.008 0.000 1.039 118 V CA 1.301 63.593 62.300 -0.013 0.000 1.045 118 V CB -0.540 31.271 31.823 -0.020 0.000 0.681 118 V HN 0.366 nan 8.190 nan 0.000 0.459 119 N N -0.231 118.447 118.700 -0.037 0.000 2.409 119 N HA 0.164 4.904 4.740 0.001 0.000 0.174 119 N C 1.395 176.879 175.510 -0.044 0.000 1.037 119 N CA 1.217 54.239 53.050 -0.047 0.000 0.898 119 N CB 0.446 38.876 38.487 -0.096 0.000 1.010 119 N HN 0.461 nan 8.380 nan 0.000 0.445 120 A N 0.036 122.835 122.820 -0.035 0.000 1.988 120 A HA 0.169 4.489 4.320 0.001 0.000 0.198 120 A C 1.932 179.547 177.584 0.052 0.000 1.507 120 A CA 0.212 52.239 52.037 -0.016 0.000 0.901 120 A CB 0.052 19.014 19.000 -0.063 0.000 1.007 120 A HN 0.058 nan 8.150 nan 0.000 0.502 121 K N 0.305 120.746 120.400 0.067 0.000 2.025 121 K HA -0.031 4.289 4.320 0.001 0.000 0.207 121 K C 2.133 178.928 176.600 0.325 0.000 1.049 121 K CA 1.302 57.706 56.287 0.194 0.000 0.933 121 K CB -0.275 32.319 32.500 0.157 0.000 0.714 121 K HN 0.333 nan 8.250 nan 0.000 0.438 122 A N 1.536 124.470 122.820 0.189 0.000 1.858 122 A HA -0.076 4.245 4.320 0.001 0.000 0.216 122 A C -0.587 177.099 177.584 0.170 0.000 1.190 122 A CA 1.284 53.424 52.037 0.171 0.000 0.617 122 A CB -1.507 17.537 19.000 0.073 0.000 0.827 122 A HN 0.312 nan 8.150 nan 0.000 0.443 123 P HA -0.141 nan 4.420 nan 0.000 0.216 123 P C 1.421 178.775 177.300 0.091 0.000 1.150 123 P CA 0.977 64.127 63.100 0.084 0.000 0.837 123 P CB -0.132 31.600 31.700 0.054 0.000 0.786 124 F N -0.882 119.042 119.950 -0.043 0.000 2.102 124 F HA -0.176 4.352 4.527 0.001 0.000 0.298 124 F C 1.838 177.492 175.800 -0.243 0.000 1.105 124 F CA 1.637 59.529 58.000 -0.180 0.000 1.239 124 F CB -0.648 38.182 39.000 -0.283 0.000 0.991 124 F HN -0.213 nan 8.300 nan 0.000 0.474 125 F N 0.068 120.111 119.950 0.155 0.000 2.367 125 F HA -0.010 4.517 4.527 0.000 0.000 0.298 125 F C 2.137 177.947 175.800 0.018 0.000 1.094 125 F CA 0.787 58.818 58.000 0.051 0.000 1.409 125 F CB -0.597 38.479 39.000 0.126 0.000 1.064 125 F HN -0.065 nan 8.300 nan 0.000 0.528 126 I N -0.206 120.484 120.570 0.200 0.000 2.226 126 I HA -0.313 3.858 4.170 0.001 0.000 0.245 126 I C 2.235 178.441 176.117 0.149 0.000 1.100 126 I CA 1.442 62.884 61.300 0.237 0.000 1.374 126 I CB -0.385 37.704 38.000 0.147 0.000 1.057 126 I HN 0.079 nan 8.210 nan 0.000 0.413 127 I N 0.043 120.599 120.570 -0.023 0.000 2.202 127 I HA -0.313 3.858 4.170 0.001 0.000 0.242 127 I C 2.690 178.686 176.117 -0.202 0.000 1.091 127 I CA 1.267 62.499 61.300 -0.114 0.000 1.368 127 I CB -0.436 37.444 38.000 -0.199 0.000 1.058 127 I HN 0.321 nan 8.210 nan 0.000 0.410 128 Q N 0.627 120.231 119.800 -0.327 0.000 2.062 128 Q HA -0.296 4.044 4.340 0.001 0.000 0.209 128 Q C 2.209 178.088 176.000 -0.202 0.000 0.996 128 Q CA 1.830 57.447 55.803 -0.312 0.000 0.859 128 Q CB 0.019 28.552 28.738 -0.343 0.000 0.920 128 Q HN 0.462 nan 8.270 nan 0.000 0.415 129 Q N -0.776 118.910 119.800 -0.190 0.000 2.297 129 Q HA -0.018 4.322 4.340 0.001 0.000 0.204 129 Q C 1.814 177.505 176.000 -0.515 0.000 0.962 129 Q CA 1.109 56.683 55.803 -0.381 0.000 0.879 129 Q CB -0.159 28.275 28.738 -0.506 0.000 0.947 129 Q HN 0.480 nan 8.270 nan 0.000 0.462 130 A N 0.791 123.443 122.820 -0.279 0.000 2.015 130 A HA -0.075 4.245 4.320 0.001 0.000 0.219 130 A C 2.165 179.650 177.584 -0.165 0.000 1.163 130 A CA 0.658 52.648 52.037 -0.079 0.000 0.646 130 A CB -0.546 18.533 19.000 0.131 0.000 0.806 130 A HN 0.309 nan 8.150 nan 0.000 0.448 131 L N 0.527 121.644 121.223 -0.177 0.000 2.131 131 L HA -0.178 4.162 4.340 0.001 0.000 0.210 131 L C 2.796 179.577 176.870 -0.147 0.000 1.092 131 L CA 1.582 56.321 54.840 -0.168 0.000 0.759 131 L CB -0.554 41.410 42.059 -0.158 0.000 0.903 131 L HN 0.596 nan 8.230 nan 0.000 0.435 132 S N -0.673 114.947 115.700 -0.134 0.000 2.522 132 S HA -0.057 4.413 4.470 0.001 0.000 0.227 132 S C 1.893 176.446 174.600 -0.078 0.000 0.986 132 S CA 0.317 58.459 58.200 -0.097 0.000 0.929 132 S CB -0.046 63.104 63.200 -0.083 0.000 0.769 132 S HN 0.425 nan 8.310 nan 0.000 0.529 133 R N -0.225 120.219 120.500 -0.093 0.000 2.250 133 R HA 0.434 4.774 4.340 0.001 0.000 0.194 133 R C -0.013 176.160 176.300 -0.211 0.000 0.927 133 R CA -0.156 55.921 56.100 -0.039 0.000 1.052 133 R CB 0.047 30.458 30.300 0.185 0.000 1.055 133 R HN 0.322 nan 8.270 nan 0.000 0.537 134 L N 2.477 123.483 121.223 -0.363 0.000 2.455 134 L HA 0.104 4.445 4.340 0.001 0.000 0.272 134 L C 0.507 177.240 176.870 -0.230 0.000 1.174 134 L CA 0.116 54.693 54.840 -0.439 0.000 0.869 134 L CB 0.444 42.263 42.059 -0.402 0.000 1.130 134 L HN 0.084 nan 8.230 nan 0.000 0.474 135 R N 1.565 121.952 120.500 -0.189 0.000 2.707 135 R HA 0.113 4.453 4.340 0.001 0.000 0.270 135 R C -0.535 175.707 176.300 -0.097 0.000 1.083 135 R CA -0.914 55.123 56.100 -0.105 0.000 1.182 135 R CB 0.410 30.671 30.300 -0.066 0.000 1.084 135 R HN 0.501 nan 8.270 nan 0.000 0.528 136 D N 1.544 121.905 120.400 -0.066 0.000 2.378 136 D HA -0.020 4.621 4.640 0.001 0.000 0.238 136 D C 0.374 176.644 176.300 -0.049 0.000 1.180 136 D CA 0.532 54.499 54.000 -0.055 0.000 0.895 136 D CB 0.255 41.033 40.800 -0.037 0.000 1.192 136 D HN 0.435 nan 8.370 nan 0.000 0.438 137 N N -0.415 118.260 118.700 -0.042 0.000 2.741 137 N HA -0.178 4.563 4.740 0.001 0.000 0.250 137 N C -0.495 174.986 175.510 -0.048 0.000 1.115 137 N CA 0.562 53.593 53.050 -0.032 0.000 0.724 137 N CB -1.341 37.135 38.487 -0.018 0.000 1.090 137 N HN 0.167 nan 8.380 nan 0.000 0.558 138 S N 0.156 115.812 115.700 -0.073 0.000 2.661 138 S HA 0.511 4.981 4.470 0.001 0.000 0.265 138 S C 0.713 175.265 174.600 -0.080 0.000 1.225 138 S CA -0.363 57.783 58.200 -0.091 0.000 0.986 138 S CB 1.341 64.449 63.200 -0.154 0.000 1.008 138 S HN 0.108 nan 8.310 nan 0.000 0.565 139 R N 0.756 121.210 120.500 -0.077 0.000 2.538 139 R HA 0.514 4.855 4.340 0.001 0.000 0.292 139 R C -1.366 174.903 176.300 -0.051 0.000 1.008 139 R CA -0.252 55.809 56.100 -0.064 0.000 0.896 139 R CB 0.979 31.244 30.300 -0.058 0.000 1.187 139 R HN 0.531 nan 8.270 nan 0.000 0.440 140 I N 4.313 124.853 120.570 -0.051 0.000 2.406 140 I HA 0.480 4.651 4.170 0.001 0.000 0.290 140 I C -0.225 175.878 176.117 -0.024 0.000 0.999 140 I CA -0.750 60.532 61.300 -0.031 0.000 1.124 140 I CB 1.707 39.679 38.000 -0.046 0.000 1.289 140 I HN 0.392 nan 8.210 nan 0.000 0.441 141 I N 6.229 126.796 120.570 -0.006 0.000 2.447 141 I HA 0.321 4.491 4.170 0.001 0.000 0.287 141 I C -0.718 175.402 176.117 0.005 0.000 1.023 141 I CA -0.525 60.773 61.300 -0.003 0.000 1.083 141 I CB 1.510 39.510 38.000 -0.000 0.000 1.245 141 I HN 0.467 nan 8.210 nan 0.000 0.434 142 N N 6.880 125.581 118.700 0.003 0.000 2.421 142 N HA 0.437 5.178 4.740 0.001 0.000 0.285 142 N C -0.713 174.799 175.510 0.003 0.000 1.027 142 N CA -0.547 52.505 53.050 0.003 0.000 0.918 142 N CB 2.261 40.749 38.487 0.000 0.000 1.152 142 N HN 0.339 nan 8.380 nan 0.000 0.485 143 I N 1.200 121.773 120.570 0.005 0.000 2.337 143 I HA 0.140 4.311 4.170 0.001 0.000 0.291 143 I C 1.286 177.398 176.117 -0.009 0.000 1.046 143 I CA 0.196 61.499 61.300 0.006 0.000 1.324 143 I CB 0.420 38.430 38.000 0.016 0.000 1.409 143 I HN 0.433 nan 8.210 nan 0.000 0.494 144 S N 4.808 120.497 115.700 -0.018 0.000 3.339 144 S HA 0.624 5.095 4.470 0.001 0.000 0.221 144 S C -0.014 174.562 174.600 -0.040 0.000 1.059 144 S CA -0.226 57.944 58.200 -0.049 0.000 1.365 144 S CB 1.255 64.427 63.200 -0.045 0.000 1.065 144 S HN 0.655 nan 8.310 nan 0.000 0.618 145 S N -1.385 114.285 115.700 -0.051 0.000 2.542 145 S HA 0.592 5.062 4.470 0.001 0.000 0.276 145 S C 0.140 174.717 174.600 -0.038 0.000 1.148 145 S CA 0.051 58.238 58.200 -0.021 0.000 0.886 145 S CB 0.992 64.219 63.200 0.045 0.000 1.109 145 S HN 1.072 nan 8.310 nan 0.000 0.458 146 A N 2.860 125.645 122.820 -0.057 0.000 2.178 146 A HA 0.224 4.545 4.320 0.001 0.000 0.218 146 A C 2.021 179.576 177.584 -0.048 0.000 1.157 146 A CA 1.719 53.721 52.037 -0.059 0.000 0.689 146 A CB -0.925 18.023 19.000 -0.087 0.000 0.787 146 A HN 1.374 nan 8.150 nan 0.000 0.465 147 A N -0.178 122.620 122.820 -0.036 0.000 2.172 147 A HA -0.012 4.308 4.320 0.001 0.000 0.216 147 A C 2.185 179.780 177.584 0.018 0.000 1.154 147 A CA 1.887 53.930 52.037 0.010 0.000 0.701 147 A CB -1.010 18.048 19.000 0.097 0.000 0.789 147 A HN 0.742 nan 8.150 nan 0.000 0.465 148 T N -3.394 111.153 114.554 -0.011 0.000 3.088 148 T HA 0.044 4.395 4.350 0.001 0.000 0.259 148 T C 1.656 176.353 174.700 -0.005 0.000 1.122 148 T CA 1.005 63.096 62.100 -0.014 0.000 1.095 148 T CB -0.057 68.789 68.868 -0.036 0.000 0.930 148 T HN 0.550 nan 8.240 nan 0.000 0.508 149 R N 0.121 120.620 120.500 -0.003 0.000 2.221 149 R HA 0.426 4.766 4.340 0.001 0.000 0.195 149 R C -0.055 176.256 176.300 0.019 0.000 0.956 149 R CA -0.015 56.086 56.100 0.002 0.000 1.064 149 R CB 0.424 30.721 30.300 -0.005 0.000 1.049 149 R HN 0.375 nan 8.270 nan 0.000 0.534 150 I N 1.522 122.108 120.570 0.027 0.000 2.389 150 I HA 0.185 4.355 4.170 0.001 0.000 0.288 150 I C -0.367 175.795 176.117 0.075 0.000 0.999 150 I CA -0.840 60.493 61.300 0.055 0.000 1.129 150 I CB 1.954 39.989 38.000 0.059 0.000 1.288 150 I HN -0.006 nan 8.210 nan 0.000 0.444 151 S N 7.501 123.255 115.700 0.090 0.000 2.488 151 S HA 0.401 4.871 4.470 0.001 0.000 0.278 151 S C -0.360 174.319 174.600 0.131 0.000 1.259 151 S CA -0.244 58.017 58.200 0.101 0.000 1.061 151 S CB 0.044 63.300 63.200 0.095 0.000 0.910 151 S HN 0.493 nan 8.310 nan 0.000 0.491 152 L N 7.693 129.002 121.223 0.143 0.000 2.457 152 L HA 0.328 4.669 4.340 0.001 0.000 0.252 152 L C -1.881 175.088 176.870 0.164 0.000 1.132 152 L CA -1.798 53.151 54.840 0.180 0.000 0.938 152 L CB 1.571 43.752 42.059 0.204 0.000 1.246 152 L HN 0.491 nan 8.230 nan 0.000 0.476 153 P HA -0.170 nan 4.420 nan 0.000 0.219 153 P C 0.832 178.027 177.300 -0.175 0.000 1.146 153 P CA 1.053 64.217 63.100 0.108 0.000 0.808 153 P CB 0.099 31.959 31.700 0.267 0.000 0.779 154 D N -1.769 118.348 120.400 -0.472 0.000 2.363 154 D HA -0.093 4.547 4.640 0.001 0.000 0.226 154 D C 0.374 176.159 176.300 -0.858 0.000 1.020 154 D CA 0.464 53.755 54.000 -1.181 0.000 0.892 154 D CB -0.919 39.204 40.800 -1.127 0.000 0.900 154 D HN 0.235 nan 8.370 nan 0.000 0.531 155 F N 0.162 120.000 119.950 -0.187 0.000 2.841 155 F HA 0.367 4.894 4.527 0.001 0.000 0.358 155 F C 1.529 177.395 175.800 0.109 0.000 1.261 155 F CA -0.760 57.234 58.000 -0.010 0.000 1.233 155 F CB 0.261 39.261 39.000 0.001 0.000 1.008 155 F HN -0.173 nan 8.300 nan 0.000 0.507 156 I N 0.538 121.193 120.570 0.143 0.000 2.179 156 I HA -0.281 3.890 4.170 0.001 0.000 0.242 156 I C 2.458 178.694 176.117 0.198 0.000 1.088 156 I CA 1.761 63.163 61.300 0.170 0.000 1.357 156 I CB 0.108 38.191 38.000 0.138 0.000 1.051 156 I HN 0.248 nan 8.210 nan 0.000 0.409 157 A N 0.053 123.012 122.820 0.232 0.000 1.902 157 A HA -0.318 4.002 4.320 0.001 0.000 0.217 157 A C 2.273 179.915 177.584 0.097 0.000 1.181 157 A CA 1.941 54.079 52.037 0.168 0.000 0.623 157 A CB -1.356 17.778 19.000 0.223 0.000 0.818 157 A HN 0.690 nan 8.150 nan 0.000 0.443 158 Y N 1.748 122.104 120.300 0.092 0.000 2.081 158 Y HA -0.165 4.385 4.550 0.000 0.000 0.280 158 Y C 1.662 177.584 175.900 0.037 0.000 1.163 158 Y CA 1.196 59.337 58.100 0.067 0.000 1.135 158 Y CB -0.657 37.912 38.460 0.182 0.000 0.970 158 Y HN 0.275 nan 8.280 nan 0.000 0.498 162 K N 2.006 122.232 120.400 -0.290 0.000 2.155 162 K HA 0.274 4.594 4.320 0.001 0.000 0.203 162 K C 2.366 178.888 176.600 -0.131 0.000 1.052 162 K CA 1.525 57.663 56.287 -0.249 0.000 0.948 162 K CB -0.968 31.312 32.500 -0.366 0.000 0.728 162 K HN 0.576 nan 8.250 nan 0.000 0.448 163 G N 1.321 110.060 108.800 -0.100 0.000 2.408 163 G HA2 -0.205 3.755 3.960 0.001 0.000 0.217 163 G HA3 -0.205 3.755 3.960 0.001 0.000 0.217 163 G C 1.715 176.602 174.900 -0.023 0.000 1.150 163 G CA 1.009 46.082 45.100 -0.046 0.000 0.776 163 G HN 0.351 nan 8.290 nan 0.000 0.542 164 A N 1.011 123.810 122.820 -0.036 0.000 1.908 164 A HA -0.010 4.310 4.320 0.001 0.000 0.218 164 A C 2.332 179.912 177.584 -0.006 0.000 1.181 164 A CA 1.339 53.363 52.037 -0.022 0.000 0.627 164 A CB -0.278 18.694 19.000 -0.047 0.000 0.818 164 A HN 0.290 nan 8.150 nan 0.000 0.445 165 I N 0.506 121.062 120.570 -0.025 0.000 2.252 165 I HA -0.195 3.975 4.170 0.001 0.000 0.245 165 I C 1.950 178.077 176.117 0.017 0.000 1.102 165 I CA 1.330 62.626 61.300 -0.006 0.000 1.385 165 I CB -1.655 36.324 38.000 -0.035 0.000 1.064 165 I HN 0.310 nan 8.210 nan 0.000 0.414 166 N N 0.714 119.420 118.700 0.011 0.000 2.069 166 N HA -0.111 4.629 4.740 0.001 0.000 0.191 166 N C 1.087 176.669 175.510 0.120 0.000 1.031 166 N CA 0.959 54.033 53.050 0.040 0.000 0.852 166 N CB -0.783 37.711 38.487 0.011 0.000 1.018 166 N HN 0.326 nan 8.380 nan 0.000 0.423 170 F N 2.954 122.885 119.950 -0.031 0.000 2.171 170 F HA -0.004 4.523 4.527 0.000 0.000 0.300 170 F C 2.001 177.779 175.800 -0.037 0.000 1.090 170 F CA 2.072 60.050 58.000 -0.037 0.000 1.293 170 F CB -1.030 37.950 39.000 -0.032 0.000 1.013 170 F HN 0.158 nan 8.300 nan 0.000 0.486 171 T N 1.697 115.782 114.554 -0.782 0.000 2.674 171 T HA -0.156 4.195 4.350 0.001 0.000 0.265 171 T C 1.844 176.337 174.700 -0.346 0.000 1.039 171 T CA 1.597 63.273 62.100 -0.707 0.000 1.150 171 T CB -0.615 67.988 68.868 -0.441 0.000 0.864 171 T HN 0.209 nan 8.240 nan 0.000 0.427 172 L N 1.353 122.446 121.223 -0.215 0.000 2.131 172 L HA 0.147 4.488 4.340 0.001 0.000 0.210 172 L C 2.632 179.418 176.870 -0.140 0.000 1.092 172 L CA 1.240 55.986 54.840 -0.155 0.000 0.759 172 L CB -1.270 40.712 42.059 -0.128 0.000 0.903 172 L HN 0.251 nan 8.230 nan 0.000 0.435 173 A N -0.792 121.950 122.820 -0.131 0.000 1.940 173 A HA -0.296 4.024 4.320 0.001 0.000 0.219 173 A C 2.456 179.972 177.584 -0.112 0.000 1.176 173 A CA 2.056 54.031 52.037 -0.103 0.000 0.631 173 A CB -0.521 18.437 19.000 -0.070 0.000 0.814 173 A HN 0.461 nan 8.150 nan 0.000 0.446 174 K N -0.652 119.665 120.400 -0.137 0.000 2.057 174 K HA -0.203 4.118 4.320 0.001 0.000 0.206 174 K C 2.326 178.865 176.600 -0.103 0.000 1.050 174 K CA 1.611 57.827 56.287 -0.119 0.000 0.935 174 K CB -0.206 32.213 32.500 -0.134 0.000 0.715 174 K HN 0.636 nan 8.250 nan 0.000 0.439 175 Q N 0.435 120.167 119.800 -0.113 0.000 2.046 175 Q HA -0.113 4.227 4.340 0.001 0.000 0.200 175 Q C 1.890 177.838 176.000 -0.087 0.000 0.975 175 Q CA 1.351 57.096 55.803 -0.096 0.000 0.836 175 Q CB 0.047 28.723 28.738 -0.104 0.000 0.896 175 Q HN 0.379 nan 8.270 nan 0.000 0.428 176 L N -0.267 120.899 121.223 -0.094 0.000 2.554 176 L HA 0.091 4.431 4.340 0.001 0.000 0.226 176 L C 2.152 178.979 176.870 -0.071 0.000 1.137 176 L CA 0.353 55.141 54.840 -0.087 0.000 0.863 176 L CB -0.299 41.701 42.059 -0.098 0.000 0.985 176 L HN 0.334 nan 8.230 nan 0.000 0.451 177 G N 0.209 108.968 108.800 -0.069 0.000 2.470 177 G HA2 -0.221 3.739 3.960 0.001 0.000 0.220 177 G HA3 -0.221 3.739 3.960 0.001 0.000 0.220 177 G C 1.763 176.645 174.900 -0.031 0.000 1.121 177 G CA 0.749 45.817 45.100 -0.053 0.000 0.766 177 G HN 0.447 nan 8.290 nan 0.000 0.553 178 A N 0.587 123.385 122.820 -0.037 0.000 2.019 178 A HA 0.005 4.325 4.320 0.001 0.000 0.219 178 A C 2.286 179.856 177.584 -0.024 0.000 1.164 178 A CA 1.119 53.140 52.037 -0.026 0.000 0.644 178 A CB -0.195 18.786 19.000 -0.032 0.000 0.805 178 A HN 0.374 nan 8.150 nan 0.000 0.449 179 R N -1.668 118.811 120.500 -0.036 0.000 2.427 179 R HA 0.267 4.607 4.340 0.001 0.000 0.262 179 R C 1.134 177.416 176.300 -0.031 0.000 0.943 179 R CA 0.441 56.519 56.100 -0.038 0.000 1.081 179 R CB 0.095 30.361 30.300 -0.056 0.000 1.166 179 R HN 0.603 nan 8.270 nan 0.000 0.534 180 G N 1.689 110.480 108.800 -0.016 0.000 2.155 180 G HA2 -0.293 3.668 3.960 0.001 0.000 0.257 180 G HA3 -0.293 3.668 3.960 0.001 0.000 0.257 180 G C 0.220 175.108 174.900 -0.021 0.000 0.983 180 G CA 0.026 45.126 45.100 0.000 0.000 0.676 180 G HN 0.280 nan 8.290 nan 0.000 0.528 181 I N 2.045 122.588 120.570 -0.045 0.000 2.395 181 I HA 0.399 4.570 4.170 0.001 0.000 0.289 181 I C 1.200 177.279 176.117 -0.063 0.000 1.023 181 I CA 0.181 61.443 61.300 -0.064 0.000 1.350 181 I CB 1.269 39.216 38.000 -0.088 0.000 1.409 181 I HN 0.280 nan 8.210 nan 0.000 0.507 182 T N 3.446 117.963 114.554 -0.063 0.000 2.929 182 T HA 0.716 5.067 4.350 0.001 0.000 0.284 182 T C -0.506 174.154 174.700 -0.067 0.000 1.014 182 T CA -0.690 61.371 62.100 -0.065 0.000 1.051 182 T CB 1.835 70.664 68.868 -0.064 0.000 1.028 182 T HN 0.252 nan 8.240 nan 0.000 0.485 183 V N 3.307 123.185 119.914 -0.060 0.000 2.524 183 V HA 0.567 4.688 4.120 0.001 0.000 0.297 183 V C -0.785 175.291 176.094 -0.030 0.000 1.035 183 V CA -0.909 61.362 62.300 -0.049 0.000 0.867 183 V CB 1.402 33.190 31.823 -0.058 0.000 1.004 183 V HN 0.986 nan 8.190 nan 0.000 0.426 184 N N 2.040 120.728 118.700 -0.021 0.000 2.455 184 N HA 0.859 5.599 4.740 0.001 0.000 0.278 184 N C -0.809 174.703 175.510 0.004 0.000 1.291 184 N CA -0.447 52.600 53.050 -0.004 0.000 0.780 184 N CB 2.825 41.307 38.487 -0.009 0.000 1.520 184 N HN 0.783 nan 8.380 nan 0.000 0.486 185 A N 0.661 123.489 122.820 0.013 0.000 2.374 185 A HA 0.773 5.094 4.320 0.001 0.000 0.317 185 A C -0.721 176.873 177.584 0.016 0.000 1.094 185 A CA -0.547 51.497 52.037 0.011 0.000 0.765 185 A CB 0.877 19.882 19.000 0.009 0.000 1.268 185 A HN 0.581 nan 8.150 nan 0.000 0.438 186 I N 1.285 121.863 120.570 0.014 0.000 2.441 186 I HA 0.318 4.489 4.170 0.001 0.000 0.295 186 I C -1.200 174.922 176.117 0.007 0.000 0.994 186 I CA -0.621 60.690 61.300 0.019 0.000 1.144 186 I CB 1.848 39.863 38.000 0.025 0.000 1.314 186 I HN 0.400 nan 8.210 nan 0.000 0.445 187 L N 8.835 130.060 121.223 0.004 0.000 2.356 187 L HA 0.455 4.795 4.340 0.001 0.000 0.264 187 L C -2.395 174.467 176.870 -0.013 0.000 1.029 187 L CA -1.412 53.422 54.840 -0.009 0.000 0.897 187 L CB 0.576 42.627 42.059 -0.013 0.000 1.256 187 L HN 0.259 nan 8.230 nan 0.000 0.444 188 P HA 0.312 nan 4.420 nan 0.000 0.277 188 P C 0.275 177.530 177.300 -0.076 0.000 1.240 188 P CA -0.278 62.806 63.100 -0.027 0.000 0.798 188 P CB 1.131 32.819 31.700 -0.021 0.000 0.979 189 G N 0.649 109.405 108.800 -0.074 0.000 2.714 189 G HA2 0.329 4.289 3.960 0.001 0.000 0.197 189 G HA3 0.329 4.289 3.960 0.001 0.000 0.197 189 G C -0.786 173.983 174.900 -0.218 0.000 1.449 189 G CA -0.568 44.432 45.100 -0.166 0.000 1.065 189 G HN 0.301 nan 8.290 nan 0.000 0.575 190 F N -0.003 119.924 119.950 -0.039 0.000 2.543 190 F HA 0.411 4.939 4.527 0.000 0.000 0.375 190 F C 0.468 176.251 175.800 -0.028 0.000 1.075 190 F CA 0.127 58.099 58.000 -0.045 0.000 1.225 190 F CB 1.136 40.106 39.000 -0.050 0.000 1.099 190 F HN -0.102 nan 8.300 nan 0.000 0.561 191 V N 4.069 124.058 119.914 0.124 0.000 2.588 191 V HA 0.258 4.379 4.120 0.001 0.000 0.304 191 V C -0.175 175.961 176.094 0.070 0.000 1.042 191 V CA -1.549 60.797 62.300 0.076 0.000 0.877 191 V CB 1.968 33.812 31.823 0.034 0.000 0.996 191 V HN 0.542 nan 8.190 nan 0.000 0.425 192 K N 3.362 123.794 120.400 0.054 0.000 2.402 192 K HA 0.393 4.713 4.320 0.001 0.000 0.285 192 K C 0.353 176.971 176.600 0.029 0.000 1.054 192 K CA 0.102 56.413 56.287 0.040 0.000 1.001 192 K CB 0.566 33.083 32.500 0.027 0.000 0.946 192 K HN 0.971 nan 8.250 nan 0.000 0.473 193 T N -0.935 113.636 114.554 0.028 0.000 2.831 193 T HA 0.304 4.655 4.350 0.001 0.000 0.287 193 T C -0.088 174.623 174.700 0.019 0.000 1.070 193 T CA -1.122 60.990 62.100 0.021 0.000 1.010 193 T CB 1.324 70.204 68.868 0.019 0.000 1.264 193 T HN 0.212 nan 8.240 nan 0.000 0.532 197 A N 0.541 123.382 122.820 0.034 0.000 2.239 197 A HA 0.008 4.329 4.320 0.001 0.000 0.209 197 A C 1.713 179.314 177.584 0.029 0.000 1.171 197 A CA 1.016 53.070 52.037 0.028 0.000 0.768 197 A CB -0.181 18.831 19.000 0.021 0.000 0.790 197 A HN 0.353 nan 8.150 nan 0.000 0.478 198 E N -0.923 119.300 120.200 0.037 0.000 2.110 198 E HA -0.008 4.342 4.350 0.001 0.000 0.193 198 E C 1.814 178.443 176.600 0.048 0.000 0.950 198 E CA 0.464 56.887 56.400 0.038 0.000 0.840 198 E CB -0.111 29.613 29.700 0.041 0.000 0.809 198 E HN 0.438 nan 8.360 nan 0.000 0.465 199 L N 1.302 122.566 121.223 0.068 0.000 2.089 199 L HA -0.193 4.147 4.340 0.001 0.000 0.213 199 L C 1.941 178.844 176.870 0.055 0.000 1.079 199 L CA 1.500 56.392 54.840 0.087 0.000 0.758 199 L CB -0.247 41.891 42.059 0.130 0.000 0.891 199 L HN 0.179 nan 8.230 nan 0.000 0.433 200 L N -0.979 120.267 121.223 0.038 0.000 2.591 200 L HA 0.081 4.422 4.340 0.001 0.000 0.228 200 L C 2.295 179.169 176.870 0.006 0.000 1.133 200 L CA 1.060 55.905 54.840 0.008 0.000 0.880 200 L CB -0.385 41.681 42.059 0.011 0.000 1.033 200 L HN 0.529 nan 8.230 nan 0.000 0.450 201 S N -2.165 113.544 115.700 0.016 0.000 2.377 201 S HA -0.086 4.384 4.470 0.001 0.000 0.223 201 S C 0.962 175.568 174.600 0.009 0.000 1.030 201 S CA 0.222 58.430 58.200 0.012 0.000 0.970 201 S CB -0.544 62.666 63.200 0.017 0.000 0.830 201 S HN 0.486 nan 8.310 nan 0.000 0.473 202 D N 4.670 125.078 120.400 0.012 0.000 2.451 202 D HA 0.268 4.909 4.640 0.001 0.000 0.254 202 D C -2.196 174.105 176.300 0.003 0.000 1.204 202 D CA -1.353 52.653 54.000 0.010 0.000 0.896 202 D CB 0.494 41.302 40.800 0.014 0.000 1.136 202 D HN 0.166 nan 8.370 nan 0.000 0.499 207 Q N 0.446 120.233 119.800 -0.022 0.000 2.084 207 Q HA -0.151 4.190 4.340 0.001 0.000 0.202 207 Q C 1.784 177.780 176.000 -0.008 0.000 0.978 207 Q CA 2.378 58.175 55.803 -0.010 0.000 0.844 207 Q CB -0.482 28.264 28.738 0.014 0.000 0.898 207 Q HN 0.517 nan 8.270 nan 0.000 0.426 208 Y N -0.125 120.111 120.300 -0.107 0.000 2.128 208 Y HA -0.188 4.362 4.550 0.001 0.000 0.284 208 Y C 1.969 177.755 175.900 -0.191 0.000 1.154 208 Y CA 2.123 60.153 58.100 -0.117 0.000 1.149 208 Y CB -0.762 37.630 38.460 -0.113 0.000 0.976 208 Y HN 0.157 nan 8.280 nan 0.000 0.505 209 A N -0.829 121.703 122.820 -0.480 0.000 1.969 209 A HA -0.097 4.224 4.320 0.001 0.000 0.218 209 A C 2.176 179.540 177.584 -0.367 0.000 1.169 209 A CA 1.945 53.501 52.037 -0.803 0.000 0.635 209 A CB -1.177 17.186 19.000 -1.062 0.000 0.810 209 A HN 0.539 nan 8.150 nan 0.000 0.445 210 T N 0.137 114.559 114.554 -0.220 0.000 2.698 210 T HA -0.111 4.239 4.350 0.001 0.000 0.260 210 T C 2.126 176.773 174.700 -0.089 0.000 1.044 210 T CA 2.118 64.155 62.100 -0.105 0.000 1.149 210 T CB -0.651 68.179 68.868 -0.063 0.000 0.864 210 T HN 0.750 nan 8.240 nan 0.000 0.419 211 T N 0.274 114.766 114.554 -0.103 0.000 3.113 211 T HA 0.221 4.571 4.350 0.001 0.000 0.256 211 T C 1.891 176.528 174.700 -0.106 0.000 1.131 211 T CA 0.026 62.080 62.100 -0.076 0.000 1.074 211 T CB -0.587 68.253 68.868 -0.045 0.000 0.944 211 T HN 0.328 nan 8.240 nan 0.000 0.516 212 I N 1.415 121.870 120.570 -0.192 0.000 2.454 212 I HA -0.039 4.132 4.170 0.001 0.000 0.254 212 I C 1.204 177.270 176.117 -0.086 0.000 1.156 212 I CA 0.412 61.603 61.300 -0.183 0.000 1.433 212 I CB -0.157 37.642 38.000 -0.334 0.000 1.082 212 I HN 0.294 nan 8.210 nan 0.000 0.432 213 S N 0.136 115.805 115.700 -0.053 0.000 2.564 213 S HA 0.283 4.754 4.470 0.001 0.000 0.278 213 S C 1.270 175.817 174.600 -0.088 0.000 1.333 213 S CA 0.105 58.298 58.200 -0.013 0.000 1.048 213 S CB 1.601 64.849 63.200 0.079 0.000 0.900 213 S HN 0.381 nan 8.310 nan 0.000 0.505 214 A N 4.228 126.919 122.820 -0.215 0.000 2.070 214 A HA 0.059 4.380 4.320 0.001 0.000 0.220 214 A C 1.146 178.445 177.584 -0.475 0.000 1.159 214 A CA 1.201 52.998 52.037 -0.399 0.000 0.656 214 A CB -0.628 18.018 19.000 -0.590 0.000 0.800 214 A HN 0.845 nan 8.150 nan 0.000 0.453 215 F N -0.315 119.628 119.950 -0.012 0.000 2.765 215 F HA 0.177 4.705 4.527 0.001 0.000 0.302 215 F C 0.639 176.431 175.800 -0.014 0.000 1.111 215 F CA -0.250 57.743 58.000 -0.011 0.000 1.359 215 F CB -0.301 38.694 39.000 -0.008 0.000 1.097 215 F HN 0.197 nan 8.300 nan 0.000 0.577 216 N N 1.948 120.700 118.700 0.087 0.000 2.725 216 N HA -0.245 4.496 4.740 0.001 0.000 0.251 216 N C -0.244 175.300 175.510 0.056 0.000 1.031 216 N CA 0.919 53.995 53.050 0.044 0.000 0.720 216 N CB -1.151 37.350 38.487 0.022 0.000 0.930 216 N HN 0.567 nan 8.380 nan 0.000 0.543 217 R N -1.724 118.821 120.500 0.075 0.000 2.710 217 R HA 0.601 4.941 4.340 0.001 0.000 0.270 217 R C -0.620 175.708 176.300 0.048 0.000 1.021 217 R CA -0.998 55.131 56.100 0.049 0.000 0.889 217 R CB 0.792 31.122 30.300 0.050 0.000 1.243 217 R HN -0.038 nan 8.270 nan 0.000 0.464 218 L N 1.450 122.689 121.223 0.027 0.000 2.461 218 L HA 0.317 4.657 4.340 0.001 0.000 0.272 218 L C 1.169 178.069 176.870 0.051 0.000 1.197 218 L CA 0.134 54.998 54.840 0.040 0.000 0.836 218 L CB 0.502 42.576 42.059 0.025 0.000 1.105 218 L HN 0.914 nan 8.230 nan 0.000 0.477 219 G N 1.532 110.375 108.800 0.072 0.000 2.544 219 G HA2 0.282 4.242 3.960 0.001 0.000 0.242 219 G HA3 0.282 4.242 3.960 0.001 0.000 0.242 219 G C -0.427 174.493 174.900 0.034 0.000 1.247 219 G CA -0.431 44.700 45.100 0.052 0.000 0.840 219 G HN 0.581 nan 8.290 nan 0.000 0.578 220 E N -0.168 120.041 120.200 0.015 0.000 2.299 220 E HA 0.214 4.565 4.350 0.001 0.000 0.265 220 E C 1.556 178.161 176.600 0.008 0.000 0.911 220 E CA -0.739 55.666 56.400 0.010 0.000 0.789 220 E CB 1.874 31.573 29.700 -0.001 0.000 1.246 220 E HN 0.292 nan 8.360 nan 0.000 0.427 221 V N -0.751 119.169 119.914 0.009 0.000 2.490 221 V HA -0.247 3.874 4.120 0.001 0.000 0.250 221 V C 1.411 177.509 176.094 0.006 0.000 1.061 221 V CA 1.679 63.985 62.300 0.010 0.000 1.064 221 V CB -0.562 31.267 31.823 0.010 0.000 0.670 221 V HN 0.482 nan 8.190 nan 0.000 0.461 222 E N 0.878 121.078 120.200 0.001 0.000 2.204 222 E HA -0.138 4.212 4.350 0.001 0.000 0.194 222 E C 1.944 178.541 176.600 -0.005 0.000 0.989 222 E CA 1.410 57.809 56.400 -0.002 0.000 0.824 222 E CB -0.450 29.245 29.700 -0.008 0.000 0.756 222 E HN 0.683 nan 8.360 nan 0.000 0.477 223 D N 0.162 120.556 120.400 -0.010 0.000 2.144 223 D HA -0.138 4.502 4.640 0.001 0.000 0.199 223 D C 1.707 178.007 176.300 0.001 0.000 0.984 223 D CA 0.852 54.842 54.000 -0.016 0.000 0.834 223 D CB 0.049 40.836 40.800 -0.021 0.000 0.955 223 D HN 0.177 nan 8.370 nan 0.000 0.465 224 I N 1.228 121.804 120.570 0.009 0.000 2.277 224 I HA -0.100 4.070 4.170 0.001 0.000 0.243 224 I C 2.601 178.732 176.117 0.023 0.000 1.094 224 I CA 0.447 61.758 61.300 0.018 0.000 1.393 224 I CB -1.466 36.544 38.000 0.017 0.000 1.078 224 I HN -0.147 nan 8.210 nan 0.000 0.417 225 A N 0.845 123.677 122.820 0.019 0.000 1.933 225 A HA -0.201 4.119 4.320 0.001 0.000 0.218 225 A C 1.927 179.529 177.584 0.030 0.000 1.175 225 A CA 1.844 53.894 52.037 0.022 0.000 0.628 225 A CB -0.599 18.410 19.000 0.015 0.000 0.814 225 A HN 0.356 nan 8.150 nan 0.000 0.444 226 D N -0.760 119.655 120.400 0.025 0.000 2.178 226 D HA -0.067 4.573 4.640 0.001 0.000 0.202 226 D C 1.848 178.185 176.300 0.062 0.000 0.974 226 D CA 1.678 55.698 54.000 0.032 0.000 0.841 226 D CB -0.453 40.353 40.800 0.010 0.000 0.953 226 D HN 0.393 nan 8.370 nan 0.000 0.478 227 T N 0.327 114.920 114.554 0.064 0.000 2.851 227 T HA 0.015 4.365 4.350 0.001 0.000 0.262 227 T C 2.027 176.807 174.700 0.133 0.000 1.043 227 T CA 1.032 63.199 62.100 0.111 0.000 1.140 227 T CB -0.119 68.800 68.868 0.085 0.000 0.872 227 T HN 0.156 nan 8.240 nan 0.000 0.446 228 A N 1.615 124.482 122.820 0.079 0.000 1.940 228 A HA 0.044 4.364 4.320 0.001 0.000 0.219 228 A C 2.591 180.208 177.584 0.054 0.000 1.176 228 A CA 1.904 53.974 52.037 0.055 0.000 0.631 228 A CB -1.026 17.995 19.000 0.035 0.000 0.814 228 A HN 0.505 nan 8.150 nan 0.000 0.446 229 A N -1.211 121.653 122.820 0.073 0.000 1.933 229 A HA -0.017 4.303 4.320 0.001 0.000 0.218 229 A C 2.000 179.646 177.584 0.103 0.000 1.175 229 A CA 1.636 53.716 52.037 0.072 0.000 0.628 229 A CB -0.639 18.403 19.000 0.070 0.000 0.814 229 A HN 0.768 nan 8.150 nan 0.000 0.444 230 F N 0.619 120.577 119.950 0.013 0.000 2.128 230 F HA -0.044 4.484 4.527 0.000 0.000 0.295 230 F C 1.789 177.601 175.800 0.021 0.000 1.100 230 F CA 1.475 59.485 58.000 0.017 0.000 1.260 230 F CB -0.480 38.529 39.000 0.016 0.000 1.009 230 F HN 0.116 nan 8.300 nan 0.000 0.476 231 L N 0.197 121.281 121.223 -0.233 0.000 2.191 231 L HA -0.137 4.203 4.340 0.001 0.000 0.212 231 L C 2.588 179.329 176.870 -0.216 0.000 1.103 231 L CA 1.041 55.693 54.840 -0.314 0.000 0.769 231 L CB -1.100 40.898 42.059 -0.100 0.000 0.908 231 L HN 0.292 nan 8.230 nan 0.000 0.438 232 A N -0.541 122.208 122.820 -0.117 0.000 2.167 232 A HA 0.008 4.329 4.320 0.001 0.000 0.214 232 A C 1.393 178.932 177.584 -0.075 0.000 1.151 232 A CA 0.634 52.630 52.037 -0.069 0.000 0.735 232 A CB -0.283 18.707 19.000 -0.017 0.000 0.802 232 A HN 0.442 nan 8.150 nan 0.000 0.467 233 S N -1.149 114.482 115.700 -0.115 0.000 2.672 233 S HA 0.467 4.937 4.470 0.001 0.000 0.276 233 S C -1.935 172.612 174.600 -0.089 0.000 1.207 233 S CA -1.149 57.009 58.200 -0.070 0.000 1.002 233 S CB 1.168 64.360 63.200 -0.014 0.000 0.998 233 S HN -0.005 nan 8.310 nan 0.000 0.542 234 P HA -0.022 nan 4.420 nan 0.000 0.220 234 P C 0.555 177.847 177.300 -0.013 0.000 1.148 234 P CA 0.958 64.044 63.100 -0.023 0.000 0.803 234 P CB -0.058 31.642 31.700 -0.001 0.000 0.782 235 D N -0.793 119.614 120.400 0.012 0.000 2.221 235 D HA -0.106 4.534 4.640 0.001 0.000 0.204 235 D C 1.498 177.836 176.300 0.062 0.000 0.982 235 D CA 1.349 55.403 54.000 0.090 0.000 0.857 235 D CB -0.534 40.407 40.800 0.236 0.000 0.934 235 D HN 0.246 nan 8.370 nan 0.000 0.475 236 S N 0.366 115.923 115.700 -0.238 0.000 2.710 236 S HA 0.007 4.477 4.470 0.001 0.000 0.224 236 S C 1.544 176.089 174.600 -0.091 0.000 0.948 236 S CA -0.491 57.466 58.200 -0.405 0.000 0.949 236 S CB -0.190 62.409 63.200 -1.001 0.000 0.778 236 S HN 0.328 nan 8.310 nan 0.000 0.498 237 R N 0.091 120.607 120.500 0.028 0.000 2.200 237 R HA -0.045 4.295 4.340 0.001 0.000 0.234 237 R C 1.549 178.014 176.300 0.274 0.000 1.127 237 R CA 1.091 57.257 56.100 0.110 0.000 0.989 237 R CB -0.459 29.910 30.300 0.114 0.000 0.869 237 R HN 0.698 nan 8.270 nan 0.000 0.459 238 W N 1.329 122.626 121.300 -0.005 0.000 3.239 238 W HA 0.276 4.936 4.660 0.000 0.000 0.348 238 W C -0.839 175.694 176.519 0.023 0.000 1.183 238 W CA -0.443 56.910 57.345 0.013 0.000 1.819 238 W CB 0.963 30.440 29.460 0.029 0.000 1.091 238 W HN -0.190 nan 8.180 nan 0.000 0.629 239 V N 1.826 121.787 119.914 0.077 0.000 2.328 239 V HA 0.364 4.484 4.120 0.001 0.000 0.278 239 V C 0.090 176.154 176.094 -0.051 0.000 1.021 239 V CA 0.020 62.325 62.300 0.008 0.000 0.838 239 V CB 1.211 33.084 31.823 0.083 0.000 0.999 239 V HN -0.145 nan 8.190 nan 0.000 0.447 240 T N 2.807 117.307 114.554 -0.089 0.000 2.894 240 T HA 0.602 4.952 4.350 0.001 0.000 0.309 240 T C 0.662 175.331 174.700 -0.051 0.000 1.208 240 T CA 0.614 62.667 62.100 -0.078 0.000 1.016 240 T CB 1.546 70.350 68.868 -0.106 0.000 1.192 240 T HN 1.486 nan 8.240 nan 0.000 0.491 241 G N 2.524 111.314 108.800 -0.017 0.000 2.168 241 G HA2 -0.185 3.775 3.960 0.001 0.000 0.257 241 G HA3 -0.185 3.775 3.960 0.001 0.000 0.257 241 G C 0.079 175.016 174.900 0.063 0.000 0.997 241 G CA 0.275 45.403 45.100 0.046 0.000 0.708 241 G HN 0.690 nan 8.290 nan 0.000 0.520 242 Q N -0.738 119.078 119.800 0.026 0.000 2.260 242 Q HA 0.610 4.950 4.340 0.001 0.000 0.242 242 Q C 0.644 176.658 176.000 0.024 0.000 0.932 242 Q CA -0.250 55.566 55.803 0.022 0.000 0.891 242 Q CB 1.184 29.938 28.738 0.027 0.000 1.222 242 Q HN 0.453 nan 8.270 nan 0.000 0.453 243 L N 3.645 124.876 121.223 0.012 0.000 2.313 243 L HA 0.396 4.736 4.340 0.001 0.000 0.273 243 L C -0.405 176.472 176.870 0.013 0.000 1.028 243 L CA -0.574 54.271 54.840 0.008 0.000 0.871 243 L CB 0.742 42.796 42.059 -0.009 0.000 1.242 243 L HN 0.301 nan 8.230 nan 0.000 0.434 244 I N 1.748 122.334 120.570 0.025 0.000 2.304 244 I HA 0.140 4.310 4.170 0.001 0.000 0.291 244 I C 0.199 176.333 176.117 0.029 0.000 1.018 244 I CA -0.190 61.132 61.300 0.037 0.000 1.260 244 I CB 1.339 39.376 38.000 0.062 0.000 1.390 244 I HN 0.544 nan 8.210 nan 0.000 0.475 245 D N 6.086 126.500 120.400 0.025 0.000 2.348 245 D HA 0.266 4.906 4.640 0.001 0.000 0.253 245 D C -0.356 175.964 176.300 0.033 0.000 1.161 245 D CA 0.042 54.054 54.000 0.021 0.000 0.876 245 D CB 0.986 41.796 40.800 0.018 0.000 1.160 245 D HN 0.257 nan 8.370 nan 0.000 0.459 246 V N 3.768 123.699 119.914 0.029 0.000 2.405 246 V HA 0.157 4.278 4.120 0.001 0.000 0.253 246 V C 0.530 176.646 176.094 0.036 0.000 0.963 246 V CA -0.171 62.151 62.300 0.037 0.000 1.003 246 V CB 0.403 32.245 31.823 0.032 0.000 1.251 246 V HN 0.691 nan 8.190 nan 0.000 0.520 247 S N -0.250 115.482 115.700 0.053 0.000 2.730 247 S HA 0.372 4.842 4.470 0.001 0.000 0.244 247 S C 1.294 175.962 174.600 0.112 0.000 1.022 247 S CA 0.358 58.591 58.200 0.055 0.000 1.014 247 S CB 0.789 64.003 63.200 0.022 0.000 0.963 247 S HN 1.506 nan 8.310 nan 0.000 0.540 248 G N 1.171 110.077 108.800 0.178 0.000 2.305 248 G HA2 0.093 4.054 3.960 0.001 0.000 0.287 248 G HA3 0.093 4.054 3.960 0.001 0.000 0.287 248 G C 0.989 176.038 174.900 0.249 0.000 1.036 248 G CA 0.091 45.423 45.100 0.388 0.000 0.887 248 G HN 1.954 nan 8.290 nan 0.000 0.505 249 G N -1.437 107.438 108.800 0.125 0.000 2.338 249 G HA2 0.009 3.969 3.960 0.001 0.000 0.296 249 G HA3 0.009 3.969 3.960 0.001 0.000 0.296 249 G C 0.399 175.281 174.900 -0.031 0.000 1.040 249 G CA 0.707 45.805 45.100 -0.004 0.000 1.004 249 G HN 1.662 nan 8.290 nan 0.000 0.509 250 S N -1.216 114.488 115.700 0.007 0.000 2.528 250 S HA 0.361 4.831 4.470 0.001 0.000 0.277 250 S C 1.277 175.873 174.600 -0.007 0.000 1.297 250 S CA 0.440 58.640 58.200 -0.000 0.000 1.052 250 S CB 1.326 64.541 63.200 0.026 0.000 0.917 250 S HN 1.691 nan 8.310 nan 0.000 0.492 251 C N 3.897 123.189 119.300 -0.014 0.000 4.167 251 C HA -0.168 4.293 4.460 0.001 0.000 0.302 251 C C 0.684 175.672 174.990 -0.003 0.000 1.384 251 C CA -0.130 58.889 59.018 0.002 0.000 2.041 251 C CB -2.664 25.095 27.740 0.032 0.000 1.303 251 C HN 0.772 nan 8.230 nan 0.000 0.718 252 L N 0.000 121.210 121.223 -0.021 0.000 2.949 252 L HA 0.000 4.340 4.340 0.001 0.000 0.249 252 L CA 0.000 54.826 54.840 -0.023 0.000 0.813 252 L CB 0.000 42.032 42.059 -0.044 0.000 0.961 252 L HN 0.000 nan 8.230 nan 0.000 0.502