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 1xru_1_A DATA FIRST_RESID -2 DATA SEQUENCE GSAMDVRQSI HSAHAKTLDT QGLRNEFLVE KVFVADEYTX VYSHIDRIIV DATA SEQUENCE GGIXPITKTV SVGGEVGKQL GVSYFLERRE LGVINIGGAG TITVDGQCYE DATA SEQUENCE IGHRDALYVG KGAKEVVFAS IDTGTPAKFY YNCAPAHTTY PTKKVTPDEV DATA SEQUENCE SPVTLGDNLT SNRRTINKYF VPDVLETCQL SXGLTELAPG NLWNTXPCHT DATA SEQUENCE HERRXEVYFY FNXDDDACVF HXXGQPQETR HIVXHNEQAV ISPSWSIHSG DATA SEQUENCE VGTKAYTFIW GXVGENQVFD DXDHVAVKEI C 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 -2 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 -2 G C 0.000 174.897 174.900 -0.005 0.000 0.946 -2 G CA 0.000 45.103 45.100 0.006 0.000 0.502 -1 S N 0.175 115.874 115.700 -0.001 0.000 2.558 -1 S HA 0.480 4.950 4.470 0.000 0.000 0.288 -1 S C 0.940 175.523 174.600 -0.028 0.000 1.318 -1 S CA 0.560 58.732 58.200 -0.047 0.000 1.056 -1 S CB -0.028 63.129 63.200 -0.072 0.000 0.853 -1 S HN 1.771 nan 8.310 nan 0.000 0.505 0 A N 5.710 128.498 122.820 -0.055 0.000 2.540 0 A HA 0.389 4.709 4.320 0.000 0.000 0.239 0 A C 0.162 177.747 177.584 0.002 0.000 1.061 0 A CA 0.310 52.331 52.037 -0.027 0.000 0.758 0 A CB -0.138 18.840 19.000 -0.036 0.000 0.991 0 A HN 0.900 nan 8.150 nan 0.000 0.502 1 M N 2.616 122.228 119.600 0.020 0.000 2.093 1 M HA 0.162 4.642 4.480 0.000 0.000 0.297 1 M C -0.948 175.381 176.300 0.048 0.000 0.938 1 M CA -0.591 54.739 55.300 0.050 0.000 0.920 1 M CB 1.718 34.346 32.600 0.046 0.000 1.517 1 M HN 0.773 nan 8.290 nan 0.000 0.427 2 D N 3.845 124.282 120.400 0.061 0.000 2.344 2 D HA 0.232 4.872 4.640 0.000 0.000 0.253 2 D C -1.037 175.321 176.300 0.097 0.000 1.255 2 D CA -0.007 54.028 54.000 0.058 0.000 0.894 2 D CB 0.765 41.590 40.800 0.043 0.000 1.067 2 D HN 0.245 nan 8.370 nan 0.000 0.492 3 V N 5.987 125.959 119.914 0.097 0.000 2.383 3 V HA 0.388 4.508 4.120 0.000 0.000 0.275 3 V C 0.470 176.663 176.094 0.164 0.000 1.036 3 V CA -0.750 61.646 62.300 0.160 0.000 0.889 3 V CB 1.221 33.122 31.823 0.131 0.000 0.985 3 V HN 0.343 nan 8.190 nan 0.000 0.459 4 R N 3.907 124.535 120.500 0.213 0.000 2.338 4 R HA 0.489 4.829 4.340 0.000 0.000 0.317 4 R C -0.197 176.255 176.300 0.254 0.000 0.968 4 R CA -0.521 55.670 56.100 0.152 0.000 0.849 4 R CB 1.492 31.844 30.300 0.086 0.000 1.128 4 R HN 0.713 nan 8.270 nan 0.000 0.448 5 Q N 0.546 120.435 119.800 0.148 0.000 2.396 5 Q HA 0.253 4.593 4.340 0.000 0.000 0.221 5 Q C 0.041 176.135 176.000 0.155 0.000 1.025 5 Q CA -0.139 55.735 55.803 0.119 0.000 0.946 5 Q CB 0.895 29.647 28.738 0.023 0.000 1.224 5 Q HN 0.463 nan 8.270 nan 0.000 0.539 6 S N 0.342 116.143 115.700 0.169 0.000 2.624 6 S HA 0.510 4.980 4.470 0.000 0.000 0.263 6 S C -0.295 174.438 174.600 0.222 0.000 1.287 6 S CA -0.520 57.804 58.200 0.208 0.000 0.990 6 S CB 0.496 63.820 63.200 0.207 0.000 0.950 6 S HN 0.484 nan 8.310 nan 0.000 0.561 7 I N 0.631 121.391 120.570 0.316 0.000 2.752 7 I HA 0.288 4.458 4.170 0.000 0.000 0.295 7 I C -0.978 175.463 176.117 0.540 0.000 1.219 7 I CA -0.635 60.896 61.300 0.386 0.000 1.030 7 I CB 1.645 39.833 38.000 0.313 0.000 1.259 7 I HN 0.614 nan 8.210 nan 0.000 0.423 8 H N 4.887 124.147 119.070 0.316 0.000 2.582 8 H HA 0.203 4.759 4.556 0.000 0.000 0.345 8 H C 0.937 176.203 175.328 -0.103 0.000 1.104 8 H CA 0.777 56.912 56.048 0.144 0.000 1.390 8 H CB 1.917 31.737 29.762 0.097 0.000 1.461 8 H HN 0.790 nan 8.280 nan 0.000 0.551 9 S N 3.334 118.650 115.700 -0.640 0.000 2.400 9 S HA -0.197 4.273 4.470 0.000 0.000 0.232 9 S C 2.144 176.551 174.600 -0.321 0.000 1.025 9 S CA 0.895 58.389 58.200 -1.177 0.000 0.993 9 S CB -0.364 61.935 63.200 -1.501 0.000 0.808 9 S HN 0.646 nan 8.310 nan 0.000 0.478 10 A N 1.096 124.009 122.820 0.155 0.000 2.015 10 A HA -0.070 4.250 4.320 0.000 0.000 0.219 10 A C 2.098 179.725 177.584 0.072 0.000 1.163 10 A CA 1.440 53.504 52.037 0.046 0.000 0.646 10 A CB -1.063 17.907 19.000 -0.049 0.000 0.806 10 A HN 0.851 nan 8.150 nan 0.000 0.448 11 H N -0.874 118.202 119.070 0.010 0.000 2.343 11 H HA 0.103 4.659 4.556 0.000 0.000 0.303 11 H C 2.306 177.686 175.328 0.086 0.000 1.068 11 H CA 0.850 56.918 56.048 0.033 0.000 1.359 11 H CB 0.020 29.825 29.762 0.071 0.000 1.402 11 H HN 0.426 nan 8.280 nan 0.000 0.515 12 A N 1.978 124.869 122.820 0.118 0.000 1.940 12 A HA -0.235 4.085 4.320 0.000 0.000 0.219 12 A C 2.218 179.886 177.584 0.140 0.000 1.176 12 A CA 2.001 54.139 52.037 0.168 0.000 0.631 12 A CB -0.558 18.714 19.000 0.453 0.000 0.814 12 A HN 0.710 nan 8.150 nan 0.000 0.446 13 K N -0.140 120.298 120.400 0.063 0.000 2.515 13 K HA -0.075 4.245 4.320 0.000 0.000 0.196 13 K C 1.255 177.892 176.600 0.061 0.000 1.038 13 K CA 1.661 57.977 56.287 0.048 0.000 0.967 13 K CB -0.581 31.916 32.500 -0.004 0.000 0.780 13 K HN 0.482 nan 8.250 nan 0.000 0.483 14 T N -1.417 113.190 114.554 0.089 0.000 3.040 14 T HA 0.236 4.586 4.350 0.000 0.000 0.250 14 T C 0.589 175.342 174.700 0.088 0.000 1.058 14 T CA -0.555 61.596 62.100 0.083 0.000 0.988 14 T CB -0.137 68.788 68.868 0.096 0.000 0.993 14 T HN 0.062 nan 8.240 nan 0.000 0.519 15 L N 3.615 124.896 121.223 0.096 0.000 2.416 15 L HA 0.346 4.686 4.340 0.000 0.000 0.272 15 L C 0.576 177.480 176.870 0.057 0.000 1.161 15 L CA -0.782 54.104 54.840 0.077 0.000 0.845 15 L CB 0.309 42.410 42.059 0.071 0.000 1.119 15 L HN 0.388 nan 8.230 nan 0.000 0.464 16 D N 0.633 121.057 120.400 0.041 0.000 2.440 16 D HA 0.086 4.726 4.640 0.000 0.000 0.269 16 D C 0.995 177.306 176.300 0.017 0.000 1.249 16 D CA -0.553 53.462 54.000 0.025 0.000 1.055 16 D CB 0.217 41.029 40.800 0.021 0.000 1.104 16 D HN 0.427 nan 8.370 nan 0.000 0.561 17 T N -1.012 113.543 114.554 0.003 0.000 2.635 17 T HA -0.236 4.114 4.350 0.000 0.000 0.267 17 T C 1.598 176.303 174.700 0.009 0.000 1.040 17 T CA 2.154 64.251 62.100 -0.006 0.000 1.156 17 T CB -0.356 68.509 68.868 -0.006 0.000 0.863 17 T HN 0.440 nan 8.240 nan 0.000 0.430 18 Q N 0.788 120.593 119.800 0.009 0.000 2.119 18 Q HA 0.047 4.387 4.340 0.000 0.000 0.201 18 Q C 2.388 178.389 176.000 0.001 0.000 0.972 18 Q CA 1.847 57.654 55.803 0.006 0.000 0.847 18 Q CB -1.004 27.738 28.738 0.006 0.000 0.903 18 Q HN 0.532 nan 8.270 nan 0.000 0.433 19 G N 0.267 109.071 108.800 0.006 0.000 2.418 19 G HA2 -0.217 3.743 3.960 0.000 0.000 0.217 19 G HA3 -0.217 3.743 3.960 0.000 0.000 0.217 19 G C 1.330 176.214 174.900 -0.026 0.000 1.158 19 G CA 0.906 46.002 45.100 -0.007 0.000 0.771 19 G HN 0.389 nan 8.290 nan 0.000 0.545 20 L N -0.334 120.912 121.223 0.039 0.000 2.046 20 L HA -0.039 4.301 4.340 0.000 0.000 0.208 20 L C 3.193 180.124 176.870 0.102 0.000 1.077 20 L CA 1.030 55.955 54.840 0.142 0.000 0.747 20 L CB -0.329 41.846 42.059 0.193 0.000 0.896 20 L HN 0.151 nan 8.230 nan 0.000 0.432 21 R N -0.140 120.388 120.500 0.046 0.000 2.081 21 R HA -0.119 4.221 4.340 0.000 0.000 0.235 21 R C 2.105 178.391 176.300 -0.024 0.000 1.131 21 R CA 1.411 57.525 56.100 0.023 0.000 0.960 21 R CB -0.437 29.865 30.300 0.003 0.000 0.856 21 R HN 0.383 nan 8.270 nan 0.000 0.436 22 N N 0.553 119.222 118.700 -0.052 0.000 2.223 22 N HA -0.148 4.592 4.740 0.000 0.000 0.185 22 N C 1.515 176.941 175.510 -0.141 0.000 1.016 22 N CA 1.159 54.166 53.050 -0.072 0.000 0.863 22 N CB -0.044 38.408 38.487 -0.059 0.000 0.983 22 N HN 0.260 nan 8.380 nan 0.000 0.429 23 E N -0.350 119.680 120.200 -0.284 0.000 2.042 23 E HA 0.058 4.408 4.350 0.000 0.000 0.189 23 E C 1.451 177.725 176.600 -0.543 0.000 0.974 23 E CA 0.723 56.795 56.400 -0.547 0.000 0.806 23 E CB -0.226 28.843 29.700 -1.051 0.000 0.769 23 E HN 0.369 nan 8.360 nan 0.000 0.451 24 F N 0.036 119.987 119.950 0.001 0.000 2.678 24 F HA 0.191 4.718 4.527 0.000 0.000 0.291 24 F C 0.996 176.783 175.800 -0.022 0.000 1.123 24 F CA -0.447 57.546 58.000 -0.012 0.000 1.395 24 F CB 0.040 39.031 39.000 -0.015 0.000 1.121 24 F HN -0.077 nan 8.300 nan 0.000 0.592 25 L N 0.748 122.037 121.223 0.110 0.000 2.312 25 L HA 0.554 4.894 4.340 0.000 0.000 0.281 25 L C -0.507 176.377 176.870 0.023 0.000 1.070 25 L CA -0.497 54.374 54.840 0.052 0.000 0.805 25 L CB 1.224 43.293 42.059 0.017 0.000 1.174 25 L HN -0.213 nan 8.230 nan 0.000 0.434 26 V N 6.038 125.968 119.914 0.026 0.000 2.293 26 V HA 0.269 4.389 4.120 0.000 0.000 0.275 26 V C 0.769 176.867 176.094 0.008 0.000 1.021 26 V CA -0.325 61.985 62.300 0.018 0.000 0.815 26 V CB 0.660 32.498 31.823 0.024 0.000 1.025 26 V HN 0.906 nan 8.190 nan 0.000 0.448 27 E N 2.820 123.013 120.200 -0.012 0.000 2.152 27 E HA 0.001 4.351 4.350 0.000 0.000 0.192 27 E C 0.224 176.838 176.600 0.024 0.000 0.983 27 E CA 0.698 57.078 56.400 -0.033 0.000 0.818 27 E CB 0.318 29.997 29.700 -0.034 0.000 0.758 27 E HN 0.544 nan 8.360 nan 0.000 0.467 28 K N 0.905 121.324 120.400 0.031 0.000 2.507 28 K HA 0.261 4.581 4.320 0.000 0.000 0.253 28 K C -0.086 176.514 176.600 -0.001 0.000 0.969 28 K CA -0.264 56.053 56.287 0.050 0.000 0.908 28 K CB 2.335 34.862 32.500 0.046 0.000 1.127 28 K HN -0.147 nan 8.250 nan 0.000 0.437 29 V N 2.444 122.338 119.914 -0.033 0.000 2.788 29 V HA 0.160 4.280 4.120 0.000 0.000 0.241 29 V C -0.069 175.808 176.094 -0.363 0.000 1.083 29 V CA 0.598 62.738 62.300 -0.267 0.000 1.103 29 V CB 0.130 31.694 31.823 -0.433 0.000 0.800 29 V HN 0.494 nan 8.190 nan 0.000 0.476 30 F N 0.360 120.371 119.950 0.102 0.000 2.426 30 F HA 0.670 5.197 4.527 0.000 0.000 0.348 30 F C -0.319 175.518 175.800 0.062 0.000 1.124 30 F CA -1.084 56.963 58.000 0.079 0.000 1.008 30 F CB 1.519 40.574 39.000 0.091 0.000 1.139 30 F HN -0.287 nan 8.300 nan 0.000 0.452 31 V N 3.080 123.135 119.914 0.235 0.000 2.577 31 V HA 0.645 4.765 4.120 0.000 0.000 0.303 31 V C 0.036 176.197 176.094 0.113 0.000 1.042 31 V CA -1.486 60.893 62.300 0.131 0.000 0.872 31 V CB 1.492 33.354 31.823 0.065 0.000 0.998 31 V HN 0.918 nan 8.190 nan 0.000 0.423 32 A N 3.329 126.200 122.820 0.085 0.000 2.584 32 A HA 0.221 4.541 4.320 0.000 0.000 0.239 32 A C 0.898 178.515 177.584 0.055 0.000 1.043 32 A CA 0.617 52.692 52.037 0.063 0.000 0.756 32 A CB -0.391 18.635 19.000 0.043 0.000 0.963 32 A HN 1.073 nan 8.150 nan 0.000 0.511 33 D N 0.334 120.773 120.400 0.065 0.000 2.882 33 D HA -0.122 4.518 4.640 0.000 0.000 0.229 33 D C 0.214 176.545 176.300 0.052 0.000 1.167 33 D CA 2.069 56.107 54.000 0.064 0.000 0.759 33 D CB -0.526 40.301 40.800 0.044 0.000 1.088 33 D HN 0.760 nan 8.370 nan 0.000 0.425 34 E N -1.022 119.214 120.200 0.060 0.000 2.458 34 E HA 0.480 4.830 4.350 0.000 0.000 0.278 34 E C -0.320 176.325 176.600 0.075 0.000 1.004 34 E CA -0.857 55.543 56.400 -0.000 0.000 0.823 34 E CB 1.424 31.082 29.700 -0.070 0.000 1.396 34 E HN 0.151 nan 8.360 nan 0.000 0.463 35 Y N -1.824 118.483 120.300 0.011 0.000 2.499 35 Y HA 0.720 5.270 4.550 0.000 0.000 0.347 35 Y C -0.015 175.890 175.900 0.009 0.000 0.987 35 Y CA -0.907 57.193 58.100 0.001 0.000 1.044 35 Y CB 1.055 39.465 38.460 -0.082 0.000 1.245 35 Y HN 0.418 nan 8.280 nan 0.000 0.461 39 Y N 3.570 123.881 120.300 0.018 0.000 2.335 39 Y HA 0.693 5.243 4.550 0.000 0.000 0.339 39 Y C 0.381 176.274 175.900 -0.013 0.000 0.987 39 Y CA 0.069 58.166 58.100 -0.005 0.000 1.140 39 Y CB 1.745 40.193 38.460 -0.020 0.000 1.173 39 Y HN 0.683 nan 8.280 nan 0.000 0.486 40 S N 4.175 119.777 115.700 -0.163 0.000 2.437 40 S HA 0.222 4.692 4.470 0.000 0.000 0.305 40 S C 0.023 174.559 174.600 -0.106 0.000 1.109 40 S CA -0.572 57.614 58.200 -0.023 0.000 1.099 40 S CB 0.454 63.639 63.200 -0.024 0.000 1.004 40 S HN 0.922 nan 8.310 nan 0.000 0.475 41 H N 3.409 122.559 119.070 0.134 0.000 2.563 41 H HA 0.282 4.838 4.556 0.000 0.000 0.272 41 H C 0.022 175.399 175.328 0.082 0.000 1.005 41 H CA 0.621 56.764 56.048 0.159 0.000 1.171 41 H CB -0.126 29.754 29.762 0.196 0.000 1.351 41 H HN 0.505 nan 8.280 nan 0.000 0.602 42 I N 1.610 122.253 120.570 0.122 0.000 2.278 42 I HA -0.052 4.118 4.170 0.000 0.000 0.296 42 I C 0.061 176.187 176.117 0.015 0.000 1.121 42 I CA 0.191 61.542 61.300 0.084 0.000 1.267 42 I CB 0.377 38.419 38.000 0.069 0.000 1.447 42 I HN 0.371 nan 8.210 nan 0.000 0.509 43 D N 4.527 124.941 120.400 0.023 0.000 3.028 43 D HA -0.223 4.417 4.640 0.000 0.000 0.207 43 D C 0.483 176.730 176.300 -0.088 0.000 1.100 43 D CA 0.586 54.580 54.000 -0.012 0.000 0.995 43 D CB -0.490 40.305 40.800 -0.008 0.000 1.108 43 D HN 0.718 nan 8.370 nan 0.000 0.421 44 R N -0.618 119.781 120.500 -0.168 0.000 3.516 44 R HA -0.188 4.152 4.340 0.000 0.000 0.271 44 R C 0.612 176.626 176.300 -0.477 0.000 1.098 44 R CA 0.872 56.713 56.100 -0.430 0.000 0.732 44 R CB -1.975 28.195 30.300 -0.217 0.000 1.152 44 R HN 0.543 nan 8.270 nan 0.000 0.455 45 I N 0.897 121.268 120.570 -0.333 0.000 2.519 45 I HA 0.253 4.423 4.170 0.000 0.000 0.287 45 I C 0.396 176.342 176.117 -0.286 0.000 1.047 45 I CA -0.326 60.834 61.300 -0.233 0.000 1.381 45 I CB 0.598 38.528 38.000 -0.117 0.000 1.417 45 I HN 0.094 nan 8.210 nan 0.000 0.540 46 I N 7.316 127.791 120.570 -0.159 0.000 2.433 46 I HA 0.400 4.570 4.170 0.000 0.000 0.292 46 I C -0.810 175.260 176.117 -0.077 0.000 1.001 46 I CA -0.678 60.591 61.300 -0.051 0.000 1.119 46 I CB 1.812 39.909 38.000 0.161 0.000 1.289 46 I HN 0.235 nan 8.210 nan 0.000 0.438 47 V N 4.409 124.202 119.914 -0.201 0.000 2.823 47 V HA 0.980 5.100 4.120 0.000 0.000 0.312 47 V C 0.223 175.880 176.094 -0.729 0.000 1.072 47 V CA -0.357 61.623 62.300 -0.534 0.000 0.937 47 V CB 1.911 33.547 31.823 -0.313 0.000 1.013 47 V HN 1.004 nan 8.190 nan 0.000 0.430 48 G N 1.207 109.190 108.800 -1.361 0.000 2.377 48 G HA2 0.668 4.628 3.960 0.000 0.000 0.302 48 G HA3 0.668 4.628 3.960 0.000 0.000 0.302 48 G C -0.850 173.549 174.900 -0.834 0.000 1.296 48 G CA 0.059 44.620 45.100 -0.898 0.000 0.834 48 G HN 1.151 nan 8.290 nan 0.000 0.491 49 G N -1.101 107.508 108.800 -0.317 0.000 2.612 49 G HA2 0.749 4.709 3.960 0.000 0.000 0.298 49 G HA3 0.749 4.709 3.960 0.000 0.000 0.298 49 G C -1.046 173.977 174.900 0.205 0.000 1.336 49 G CA -0.618 44.360 45.100 -0.203 0.000 0.953 49 G HN 0.692 nan 8.290 nan 0.000 0.482 53 I N 0.009 120.622 120.570 0.072 0.000 3.738 53 I HA 0.025 4.195 4.170 0.000 0.000 0.250 53 I C 1.644 177.788 176.117 0.044 0.000 1.117 53 I CA 0.538 61.866 61.300 0.046 0.000 1.624 53 I CB -0.053 37.965 38.000 0.031 0.000 1.637 53 I HN 0.550 nan 8.210 nan 0.000 0.431 54 T N -0.416 114.162 114.554 0.041 0.000 3.065 54 T HA 0.183 4.533 4.350 0.000 0.000 0.252 54 T C 0.430 175.155 174.700 0.041 0.000 1.099 54 T CA -0.098 62.023 62.100 0.035 0.000 1.063 54 T CB -0.096 68.788 68.868 0.027 0.000 0.948 54 T HN 0.353 nan 8.240 nan 0.000 0.506 55 K N 0.569 121.002 120.400 0.054 0.000 2.533 55 K HA 0.549 4.869 4.320 0.000 0.000 0.272 55 K C -0.767 175.883 176.600 0.084 0.000 0.985 55 K CA -0.929 55.394 56.287 0.059 0.000 0.876 55 K CB 1.201 33.731 32.500 0.051 0.000 1.452 55 K HN 0.044 nan 8.250 nan 0.000 0.439 56 T N -1.256 113.349 114.554 0.085 0.000 2.849 56 T HA 0.455 4.805 4.350 0.000 0.000 0.284 56 T C -0.035 174.743 174.700 0.131 0.000 1.004 56 T CA -0.698 61.470 62.100 0.114 0.000 1.021 56 T CB 1.073 69.991 68.868 0.083 0.000 1.013 56 T HN 0.316 nan 8.240 nan 0.000 0.527 57 V N 2.141 122.167 119.914 0.186 0.000 2.531 57 V HA 0.673 4.793 4.120 0.000 0.000 0.301 57 V C 0.000 176.235 176.094 0.234 0.000 1.034 57 V CA -0.811 61.613 62.300 0.206 0.000 0.865 57 V CB 1.584 33.543 31.823 0.227 0.000 0.995 57 V HN 1.286 nan 8.190 nan 0.000 0.424 58 S N 3.641 119.437 115.700 0.160 0.000 2.568 58 S HA 0.930 5.400 4.470 0.000 0.000 0.293 58 S C -0.769 173.825 174.600 -0.010 0.000 1.089 58 S CA -0.761 57.495 58.200 0.094 0.000 0.945 58 S CB 2.122 65.342 63.200 0.034 0.000 1.077 58 S HN 1.252 nan 8.310 nan 0.000 0.485 59 V N -0.864 119.002 119.914 -0.081 0.000 2.656 59 V HA 1.031 5.152 4.120 0.000 0.000 0.307 59 V C 0.349 176.402 176.094 -0.069 0.000 1.051 59 V CA 0.264 62.416 62.300 -0.247 0.000 0.893 59 V CB 0.817 32.308 31.823 -0.554 0.000 0.999 59 V HN 1.497 nan 8.190 nan 0.000 0.426 60 G N 2.519 111.301 108.800 -0.029 0.000 3.019 60 G HA2 0.420 4.380 3.960 0.000 0.000 0.125 60 G HA3 0.420 4.380 3.960 0.000 0.000 0.125 60 G C 0.748 175.725 174.900 0.128 0.000 1.193 60 G CA 0.642 45.795 45.100 0.088 0.000 1.432 60 G HN 1.263 nan 8.290 nan 0.000 0.687 61 G N 0.461 109.318 108.800 0.095 0.000 2.480 61 G HA2 0.103 4.063 3.960 0.000 0.000 0.216 61 G HA3 0.103 4.063 3.960 0.000 0.000 0.216 61 G C 1.676 176.621 174.900 0.075 0.000 1.200 61 G CA 3.165 48.327 45.100 0.103 0.000 0.782 61 G HN 1.153 nan 8.290 nan 0.000 0.554 62 E N 0.155 120.383 120.200 0.046 0.000 2.038 62 E HA -0.087 4.263 4.350 0.000 0.000 0.195 62 E C 2.637 179.255 176.600 0.030 0.000 1.000 62 E CA 1.686 58.107 56.400 0.036 0.000 0.803 62 E CB -0.950 28.771 29.700 0.035 0.000 0.750 62 E HN 0.292 nan 8.360 nan 0.000 0.448 63 V N 1.078 120.991 119.914 -0.001 0.000 2.392 63 V HA -0.130 3.990 4.120 0.000 0.000 0.249 63 V C 2.829 178.957 176.094 0.057 0.000 1.059 63 V CA 1.879 64.156 62.300 -0.039 0.000 1.051 63 V CB -1.023 30.621 31.823 -0.299 0.000 0.658 63 V HN 0.655 nan 8.190 nan 0.000 0.455 64 G N -0.196 108.668 108.800 0.105 0.000 2.446 64 G HA2 -0.283 3.677 3.960 0.000 0.000 0.217 64 G HA3 -0.283 3.677 3.960 0.000 0.000 0.217 64 G C 1.611 176.546 174.900 0.058 0.000 1.168 64 G CA 0.991 46.158 45.100 0.112 0.000 0.771 64 G HN 0.409 nan 8.290 nan 0.000 0.551 65 K N 0.545 120.975 120.400 0.050 0.000 2.103 65 K HA -0.040 4.280 4.320 0.000 0.000 0.207 65 K C 2.681 179.295 176.600 0.023 0.000 1.048 65 K CA 1.067 57.373 56.287 0.031 0.000 0.930 65 K CB -0.307 32.211 32.500 0.030 0.000 0.716 65 K HN 0.433 nan 8.250 nan 0.000 0.444 66 Q N -0.312 119.505 119.800 0.028 0.000 2.226 66 Q HA -0.037 4.303 4.340 0.000 0.000 0.204 66 Q C 1.199 177.205 176.000 0.010 0.000 0.975 66 Q CA 0.831 56.643 55.803 0.016 0.000 0.866 66 Q CB 0.050 28.800 28.738 0.020 0.000 0.915 66 Q HN 0.298 nan 8.270 nan 0.000 0.440 67 L N -0.943 120.302 121.223 0.037 0.000 2.628 67 L HA 0.221 4.561 4.340 0.000 0.000 0.229 67 L C 1.027 177.906 176.870 0.014 0.000 1.137 67 L CA 0.259 55.122 54.840 0.039 0.000 0.909 67 L CB 0.161 42.280 42.059 0.101 0.000 1.137 67 L HN 0.342 nan 8.230 nan 0.000 0.470 68 G N 0.655 109.459 108.800 0.005 0.000 2.159 68 G HA2 -0.266 3.694 3.960 0.000 0.000 0.256 68 G HA3 -0.266 3.694 3.960 0.000 0.000 0.256 68 G C 0.286 175.178 174.900 -0.014 0.000 0.977 68 G CA 0.349 45.447 45.100 -0.003 0.000 0.652 68 G HN 0.273 nan 8.290 nan 0.000 0.531 69 V N -3.844 116.055 119.914 -0.024 0.000 3.240 69 V HA 0.913 5.033 4.120 0.000 0.000 0.306 69 V C 1.302 177.368 176.094 -0.045 0.000 1.227 69 V CA 0.627 62.888 62.300 -0.065 0.000 1.047 69 V CB 1.050 32.788 31.823 -0.141 0.000 1.203 69 V HN 0.169 nan 8.190 nan 0.000 0.471 70 S N -0.209 115.443 115.700 -0.080 0.000 2.425 70 S HA 0.225 4.695 4.470 0.000 0.000 0.225 70 S C 0.021 174.730 174.600 0.180 0.000 1.024 70 S CA 1.392 59.627 58.200 0.059 0.000 0.951 70 S CB -0.427 62.868 63.200 0.159 0.000 0.796 70 S HN 0.938 nan 8.310 nan 0.000 0.498 71 Y N -3.349 116.968 120.300 0.029 0.000 2.581 71 Y HA 0.576 5.126 4.550 0.000 0.000 0.337 71 Y C 0.429 176.386 175.900 0.094 0.000 1.108 71 Y CA -1.983 56.147 58.100 0.051 0.000 1.033 71 Y CB -0.098 38.377 38.460 0.024 0.000 1.318 71 Y HN -0.099 nan 8.280 nan 0.000 0.459 72 F N 2.032 122.018 119.950 0.059 0.000 2.063 72 F HA -0.225 4.302 4.527 0.000 0.000 0.297 72 F C 0.947 176.709 175.800 -0.064 0.000 1.099 72 F CA 2.163 60.147 58.000 -0.028 0.000 1.220 72 F CB -0.149 38.817 39.000 -0.056 0.000 0.972 72 F HN 0.573 nan 8.300 nan 0.000 0.487 73 L N 0.144 121.300 121.223 -0.112 0.000 2.783 73 L HA 0.096 4.436 4.340 0.000 0.000 0.236 73 L C 1.793 178.549 176.870 -0.191 0.000 1.225 73 L CA 0.135 54.812 54.840 -0.272 0.000 1.026 73 L CB -0.598 41.335 42.059 -0.210 0.000 1.314 73 L HN 0.247 nan 8.230 nan 0.000 0.489 74 E N 1.564 121.470 120.200 -0.489 0.000 2.110 74 E HA -0.151 4.199 4.350 0.000 0.000 0.193 74 E C 1.008 177.431 176.600 -0.295 0.000 0.988 74 E CA 1.085 57.056 56.400 -0.715 0.000 0.804 74 E CB 0.339 29.393 29.700 -1.078 0.000 0.745 74 E HN 0.461 nan 8.360 nan 0.000 0.458 75 R N -0.378 119.978 120.500 -0.240 0.000 2.637 75 R HA 0.337 4.677 4.340 0.000 0.000 0.446 75 R C -0.557 175.653 176.300 -0.149 0.000 1.024 75 R CA -0.176 55.843 56.100 -0.136 0.000 1.080 75 R CB 0.985 31.235 30.300 -0.084 0.000 1.421 75 R HN -0.123 nan 8.270 nan 0.000 0.593 76 R N 0.774 121.143 120.500 -0.219 0.000 2.774 76 R HA 0.250 4.590 4.340 0.000 0.000 0.272 76 R C -1.016 175.112 176.300 -0.286 0.000 1.000 76 R CA -0.852 55.086 56.100 -0.269 0.000 0.906 76 R CB 2.290 32.345 30.300 -0.407 0.000 1.227 76 R HN 0.187 nan 8.270 nan 0.000 0.468 77 E N 1.925 121.967 120.200 -0.264 0.000 2.227 77 E HA 0.537 4.887 4.350 0.000 0.000 0.268 77 E C -1.430 174.964 176.600 -0.343 0.000 0.907 77 E CA -0.952 55.268 56.400 -0.301 0.000 0.786 77 E CB 2.222 31.862 29.700 -0.101 0.000 1.191 77 E HN 0.197 nan 8.360 nan 0.000 0.411 78 L N 1.359 122.297 121.223 -0.475 0.000 2.362 78 L HA 0.692 5.032 4.340 0.000 0.000 0.275 78 L C -0.712 175.952 176.870 -0.345 0.000 0.998 78 L CA -0.184 54.456 54.840 -0.333 0.000 0.820 78 L CB 2.085 43.975 42.059 -0.283 0.000 1.270 78 L HN 0.760 nan 8.230 nan 0.000 0.415 79 G N 4.302 113.010 108.800 -0.153 0.000 2.487 79 G HA2 0.624 4.584 3.960 0.000 0.000 0.314 79 G HA3 0.624 4.584 3.960 0.000 0.000 0.314 79 G C -1.716 173.274 174.900 0.151 0.000 1.267 79 G CA -0.418 44.615 45.100 -0.112 0.000 0.937 79 G HN 0.510 nan 8.290 nan 0.000 0.481 80 V N 3.438 123.512 119.914 0.267 0.000 2.656 80 V HA 0.558 4.678 4.120 0.000 0.000 0.307 80 V C -0.348 175.889 176.094 0.238 0.000 1.051 80 V CA -0.677 61.775 62.300 0.253 0.000 0.893 80 V CB 1.840 33.818 31.823 0.258 0.000 0.999 80 V HN 0.675 nan 8.190 nan 0.000 0.426 81 I N 3.406 124.065 120.570 0.148 0.000 2.466 81 I HA 0.398 4.568 4.170 0.000 0.000 0.289 81 I C -0.610 175.546 176.117 0.064 0.000 1.026 81 I CA -0.589 60.688 61.300 -0.038 0.000 1.078 81 I CB 2.151 39.993 38.000 -0.263 0.000 1.249 81 I HN 0.558 nan 8.210 nan 0.000 0.429 82 N N 6.802 125.516 118.700 0.023 0.000 2.414 82 N HA 0.296 5.036 4.740 0.000 0.000 0.256 82 N C 0.345 175.749 175.510 -0.177 0.000 1.029 82 N CA -0.341 52.667 53.050 -0.070 0.000 0.948 82 N CB 0.859 39.302 38.487 -0.073 0.000 1.102 82 N HN 0.660 nan 8.380 nan 0.000 0.496 83 I N 0.406 120.863 120.570 -0.187 0.000 3.928 83 I HA 0.516 4.686 4.170 0.000 0.000 0.335 83 I C 0.790 176.918 176.117 0.017 0.000 1.325 83 I CA -0.512 60.690 61.300 -0.163 0.000 1.107 83 I CB 0.344 38.117 38.000 -0.379 0.000 1.014 83 I HN 0.322 nan 8.210 nan 0.000 0.400 84 G N 0.724 109.475 108.800 -0.081 0.000 3.039 84 G HA2 0.613 4.573 3.960 0.000 0.000 0.159 84 G HA3 0.613 4.573 3.960 0.000 0.000 0.159 84 G C -0.088 174.812 174.900 -0.000 0.000 1.284 84 G CA -0.268 44.780 45.100 -0.086 0.000 0.996 84 G HN 0.276 nan 8.290 nan 0.000 0.592 85 G N -0.859 107.879 108.800 -0.103 0.000 2.599 85 G HA2 0.575 4.535 3.960 0.000 0.000 0.264 85 G HA3 0.575 4.535 3.960 0.000 0.000 0.264 85 G C 0.507 175.374 174.900 -0.055 0.000 1.200 85 G CA 0.458 45.518 45.100 -0.066 0.000 0.896 85 G HN 1.106 nan 8.290 nan 0.000 0.536 86 A N -0.749 122.071 122.820 0.001 0.000 2.561 86 A HA 0.564 4.884 4.320 0.000 0.000 0.234 86 A C 0.938 178.550 177.584 0.045 0.000 1.055 86 A CA 0.945 53.004 52.037 0.037 0.000 0.756 86 A CB -0.053 18.979 19.000 0.053 0.000 0.986 86 A HN 1.787 nan 8.150 nan 0.000 0.505 87 G N -0.403 108.472 108.800 0.126 0.000 2.749 87 G HA2 0.757 4.717 3.960 0.000 0.000 0.300 87 G HA3 0.757 4.717 3.960 0.000 0.000 0.300 87 G C -0.616 174.468 174.900 0.307 0.000 1.352 87 G CA 0.233 45.484 45.100 0.252 0.000 0.789 87 G HN 1.577 nan 8.290 nan 0.000 0.509 88 T N -2.126 112.626 114.554 0.330 0.000 2.909 88 T HA 0.733 5.083 4.350 0.000 0.000 0.299 88 T C -0.998 173.726 174.700 0.039 0.000 1.073 88 T CA -0.605 61.600 62.100 0.176 0.000 0.999 88 T CB 1.795 70.719 68.868 0.093 0.000 1.098 88 T HN 0.533 nan 8.240 nan 0.000 0.477 89 I N 2.167 122.700 120.570 -0.062 0.000 2.439 89 I HA 0.362 4.532 4.170 0.000 0.000 0.285 89 I C -0.382 175.642 176.117 -0.156 0.000 1.021 89 I CA -0.770 60.323 61.300 -0.345 0.000 1.091 89 I CB 2.316 40.028 38.000 -0.480 0.000 1.242 89 I HN 0.707 nan 8.210 nan 0.000 0.439 90 T N 5.685 120.103 114.554 -0.228 0.000 2.756 90 T HA 0.396 4.746 4.350 0.000 0.000 0.290 90 T C -0.124 174.489 174.700 -0.145 0.000 0.985 90 T CA -0.439 61.589 62.100 -0.120 0.000 0.955 90 T CB 1.505 70.306 68.868 -0.112 0.000 0.930 90 T HN 0.164 nan 8.240 nan 0.000 0.451 91 V N 4.199 124.087 119.914 -0.044 0.000 2.328 91 V HA 0.229 4.349 4.120 0.000 0.000 0.278 91 V C 0.143 176.203 176.094 -0.056 0.000 1.021 91 V CA -0.799 61.464 62.300 -0.062 0.000 0.838 91 V CB 0.784 32.609 31.823 0.004 0.000 0.999 91 V HN 0.951 nan 8.190 nan 0.000 0.447 92 D N 4.818 125.164 120.400 -0.090 0.000 2.686 92 D HA -0.219 4.421 4.640 0.000 0.000 0.235 92 D C 1.347 177.601 176.300 -0.077 0.000 1.160 92 D CA 1.651 55.596 54.000 -0.090 0.000 0.645 92 D CB -0.987 39.756 40.800 -0.095 0.000 1.039 92 D HN 1.311 nan 8.370 nan 0.000 0.423 93 G N -0.533 108.220 108.800 -0.078 0.000 2.241 93 G HA2 -0.337 3.623 3.960 0.000 0.000 0.244 93 G HA3 -0.337 3.623 3.960 0.000 0.000 0.244 93 G C 0.200 175.044 174.900 -0.093 0.000 0.998 93 G CA 0.227 45.281 45.100 -0.077 0.000 0.621 93 G HN 0.473 nan 8.290 nan 0.000 0.519 94 Q N 0.454 120.193 119.800 -0.102 0.000 2.337 94 Q HA 0.473 4.813 4.340 0.000 0.000 0.255 94 Q C 0.077 175.931 176.000 -0.243 0.000 0.997 94 Q CA -0.297 55.394 55.803 -0.186 0.000 0.925 94 Q CB 1.732 30.357 28.738 -0.188 0.000 1.212 94 Q HN 0.367 nan 8.270 nan 0.000 0.436 95 C N 4.756 123.902 119.300 -0.255 0.000 2.499 95 C HA 0.377 4.837 4.460 0.000 0.000 0.386 95 C C -0.810 173.998 174.990 -0.305 0.000 1.293 95 C CA -0.322 58.582 59.018 -0.191 0.000 1.884 95 C CB -0.816 26.858 27.740 -0.111 0.000 2.509 95 C HN 0.670 nan 8.230 nan 0.000 0.566 96 Y N 3.512 123.783 120.300 -0.049 0.000 2.364 96 Y HA 0.393 4.943 4.550 0.000 0.000 0.340 96 Y C 0.491 176.400 175.900 0.015 0.000 0.975 96 Y CA -0.399 57.691 58.100 -0.016 0.000 1.089 96 Y CB 1.021 39.467 38.460 -0.023 0.000 1.192 96 Y HN 0.608 nan 8.280 nan 0.000 0.454 97 E N 4.405 124.708 120.200 0.171 0.000 2.152 97 E HA 0.281 4.631 4.350 0.000 0.000 0.285 97 E C -0.866 175.842 176.600 0.180 0.000 1.043 97 E CA -0.242 56.245 56.400 0.144 0.000 0.839 97 E CB 0.743 30.502 29.700 0.099 0.000 1.069 97 E HN 0.350 nan 8.360 nan 0.000 0.399 98 I N 3.636 124.331 120.570 0.210 0.000 2.428 98 I HA 0.231 4.401 4.170 0.000 0.000 0.279 98 I C 0.803 177.036 176.117 0.193 0.000 1.040 98 I CA -0.245 61.194 61.300 0.233 0.000 1.171 98 I CB 0.524 38.738 38.000 0.358 0.000 1.312 98 I HN 0.490 nan 8.210 nan 0.000 0.470 99 G N 3.905 112.789 108.800 0.140 0.000 2.535 99 G HA2 0.111 4.071 3.960 0.000 0.000 0.282 99 G HA3 0.111 4.071 3.960 0.000 0.000 0.282 99 G C -0.278 174.686 174.900 0.107 0.000 1.350 99 G CA -0.349 44.821 45.100 0.116 0.000 1.039 99 G HN 0.660 nan 8.290 nan 0.000 0.509 100 H N -0.303 118.776 119.070 0.016 0.000 3.070 100 H HA 0.091 4.647 4.556 0.000 0.000 0.313 100 H C 1.367 176.719 175.328 0.040 0.000 0.997 100 H CA 1.061 57.111 56.048 0.003 0.000 1.438 100 H CB 0.027 29.792 29.762 0.004 0.000 1.455 100 H HN 0.613 nan 8.280 nan 0.000 0.575 101 R N 1.715 121.961 120.500 -0.423 0.000 3.989 101 R HA -0.195 4.145 4.340 0.000 0.000 0.377 101 R C -0.711 175.577 176.300 -0.019 0.000 1.158 101 R CA 1.068 57.012 56.100 -0.260 0.000 1.035 101 R CB -1.460 28.698 30.300 -0.237 0.000 1.557 101 R HN 0.653 nan 8.270 nan 0.000 0.551 102 D N -0.361 120.047 120.400 0.013 0.000 2.348 102 D HA 0.668 5.308 4.640 0.000 0.000 0.249 102 D C 0.128 176.455 176.300 0.045 0.000 1.110 102 D CA 0.295 54.354 54.000 0.098 0.000 0.967 102 D CB 1.386 42.260 40.800 0.123 0.000 1.139 102 D HN 0.300 nan 8.370 nan 0.000 0.466 103 A N 0.628 123.500 122.820 0.087 0.000 2.527 103 A HA 0.738 5.058 4.320 0.000 0.000 0.293 103 A C -1.761 175.956 177.584 0.222 0.000 1.117 103 A CA -0.555 51.524 52.037 0.070 0.000 0.723 103 A CB 1.504 20.366 19.000 -0.231 0.000 1.313 103 A HN 0.384 nan 8.150 nan 0.000 0.411 104 L N 0.376 121.787 121.223 0.313 0.000 2.470 104 L HA 0.607 4.947 4.340 0.000 0.000 0.268 104 L C -1.712 175.220 176.870 0.103 0.000 0.964 104 L CA -0.289 54.641 54.840 0.150 0.000 0.839 104 L CB 1.846 43.855 42.059 -0.083 0.000 1.276 104 L HN 0.761 nan 8.230 nan 0.000 0.403 105 Y N 5.225 125.416 120.300 -0.182 0.000 2.328 105 Y HA 0.736 5.286 4.550 0.000 0.000 0.337 105 Y C -1.227 174.492 175.900 -0.301 0.000 1.008 105 Y CA -0.674 57.136 58.100 -0.484 0.000 1.129 105 Y CB 1.444 39.522 38.460 -0.637 0.000 1.185 105 Y HN 0.366 nan 8.280 nan 0.000 0.476 106 V N 7.056 126.423 119.914 -0.911 0.000 2.384 106 V HA 0.561 4.681 4.120 0.000 0.000 0.287 106 V C 0.640 176.185 176.094 -0.914 0.000 1.020 106 V CA -0.489 61.395 62.300 -0.692 0.000 0.850 106 V CB 1.040 32.608 31.823 -0.425 0.000 0.987 106 V HN 1.039 nan 8.190 nan 0.000 0.436 107 G N 3.024 111.465 108.800 -0.597 0.000 2.599 107 G HA2 0.331 4.291 3.960 0.000 0.000 0.264 107 G HA3 0.331 4.291 3.960 0.000 0.000 0.264 107 G C -0.127 174.647 174.900 -0.211 0.000 1.200 107 G CA -0.580 44.313 45.100 -0.345 0.000 0.896 107 G HN 0.766 nan 8.290 nan 0.000 0.536 108 K N -0.500 119.821 120.400 -0.131 0.000 2.489 108 K HA 0.343 4.663 4.320 0.000 0.000 0.278 108 K C 1.208 177.789 176.600 -0.032 0.000 1.000 108 K CA 0.996 57.225 56.287 -0.097 0.000 1.012 108 K CB 0.009 32.460 32.500 -0.082 0.000 0.903 108 K HN 1.157 nan 8.250 nan 0.000 0.485 109 G N 1.897 110.731 108.800 0.058 0.000 2.278 109 G HA2 -0.231 3.729 3.960 0.000 0.000 0.210 109 G HA3 -0.231 3.729 3.960 0.000 0.000 0.210 109 G C 0.034 174.996 174.900 0.104 0.000 1.000 109 G CA -0.068 45.119 45.100 0.145 0.000 0.635 109 G HN 0.955 nan 8.290 nan 0.000 0.495 110 A N 0.678 123.513 122.820 0.024 0.000 2.492 110 A HA 0.625 4.945 4.320 0.000 0.000 0.254 110 A C 1.246 178.773 177.584 -0.095 0.000 1.091 110 A CA 1.239 53.236 52.037 -0.066 0.000 0.768 110 A CB 0.293 19.236 19.000 -0.094 0.000 1.028 110 A HN 0.437 nan 8.150 nan 0.000 0.498 111 K N 1.004 121.213 120.400 -0.318 0.000 2.098 111 K HA 0.038 4.358 4.320 0.000 0.000 0.203 111 K C 0.561 177.054 176.600 -0.179 0.000 1.051 111 K CA 1.100 57.061 56.287 -0.543 0.000 0.957 111 K CB 0.306 32.410 32.500 -0.661 0.000 0.738 111 K HN 0.837 nan 8.250 nan 0.000 0.447 112 E N 0.684 120.805 120.200 -0.131 0.000 2.308 112 E HA 0.262 4.612 4.350 0.000 0.000 0.275 112 E C -1.809 174.727 176.600 -0.107 0.000 0.890 112 E CA -0.579 55.773 56.400 -0.079 0.000 0.754 112 E CB 2.173 31.824 29.700 -0.081 0.000 1.207 112 E HN -0.218 nan 8.360 nan 0.000 0.426 113 V N 4.123 123.969 119.914 -0.113 0.000 2.444 113 V HA 0.397 4.517 4.120 0.000 0.000 0.294 113 V C -0.551 175.357 176.094 -0.309 0.000 1.022 113 V CA -0.815 61.331 62.300 -0.257 0.000 0.850 113 V CB 1.572 33.231 31.823 -0.273 0.000 0.992 113 V HN 0.491 nan 8.190 nan 0.000 0.426 114 V N 5.346 125.029 119.914 -0.385 0.000 2.384 114 V HA 0.543 4.663 4.120 0.000 0.000 0.287 114 V C -0.590 175.245 176.094 -0.432 0.000 1.020 114 V CA -0.468 61.677 62.300 -0.257 0.000 0.850 114 V CB 1.375 33.124 31.823 -0.123 0.000 0.987 114 V HN 0.659 nan 8.190 nan 0.000 0.436 115 F N 2.942 122.814 119.950 -0.131 0.000 2.421 115 F HA 0.835 5.362 4.527 -0.000 0.000 0.337 115 F C 0.506 176.332 175.800 0.043 0.000 1.105 115 F CA -0.332 57.565 58.000 -0.172 0.000 1.049 115 F CB 1.852 40.700 39.000 -0.254 0.000 1.139 115 F HN 0.612 nan 8.300 nan 0.000 0.479 116 A N 1.383 124.385 122.820 0.303 0.000 2.587 116 A HA 0.793 5.113 4.320 0.000 0.000 0.293 116 A C -1.167 176.613 177.584 0.326 0.000 1.087 116 A CA -0.717 51.481 52.037 0.268 0.000 0.692 116 A CB 1.456 20.541 19.000 0.141 0.000 1.291 116 A HN 0.559 nan 8.150 nan 0.000 0.407 117 S N 0.712 116.535 115.700 0.205 0.000 2.509 117 S HA 0.449 4.919 4.470 0.000 0.000 0.297 117 S C 0.947 175.600 174.600 0.088 0.000 1.118 117 S CA -0.647 57.631 58.200 0.130 0.000 1.074 117 S CB 1.003 64.243 63.200 0.068 0.000 1.038 117 S HN 0.521 nan 8.310 nan 0.000 0.498 118 I N 1.387 121.997 120.570 0.067 0.000 2.277 118 I HA 0.040 4.210 4.170 0.000 0.000 0.243 118 I C 0.777 176.912 176.117 0.031 0.000 1.094 118 I CA 1.231 62.560 61.300 0.050 0.000 1.393 118 I CB -0.615 37.412 38.000 0.045 0.000 1.078 118 I HN 0.600 nan 8.210 nan 0.000 0.417 119 D N 0.069 120.479 120.400 0.018 0.000 2.408 119 D HA 0.136 4.776 4.640 0.000 0.000 0.243 119 D C 1.199 177.500 176.300 0.001 0.000 1.075 119 D CA -0.106 53.898 54.000 0.007 0.000 0.832 119 D CB 1.389 42.188 40.800 -0.002 0.000 1.162 119 D HN 0.104 nan 8.370 nan 0.000 0.515 120 T N 0.363 114.920 114.554 0.006 0.000 2.929 120 T HA -0.029 4.321 4.350 0.000 0.000 0.271 120 T C 1.887 176.583 174.700 -0.006 0.000 1.085 120 T CA 0.900 63.003 62.100 0.005 0.000 1.125 120 T CB -0.303 68.571 68.868 0.010 0.000 0.874 120 T HN 0.386 nan 8.240 nan 0.000 0.494 121 G N 0.886 109.680 108.800 -0.009 0.000 2.421 121 G HA2 0.065 4.025 3.960 0.000 0.000 0.217 121 G HA3 0.065 4.025 3.960 0.000 0.000 0.217 121 G C 0.762 175.646 174.900 -0.027 0.000 1.143 121 G CA 0.802 45.893 45.100 -0.015 0.000 0.784 121 G HN 0.563 nan 8.290 nan 0.000 0.541 122 T N 2.704 117.238 114.554 -0.034 0.000 3.410 122 T HA 0.365 4.715 4.350 0.000 0.000 0.328 122 T C -2.699 171.961 174.700 -0.066 0.000 1.567 122 T CA -0.912 61.156 62.100 -0.054 0.000 1.626 122 T CB 2.289 71.122 68.868 -0.057 0.000 0.939 122 T HN 0.069 nan 8.240 nan 0.000 0.656 123 P HA 0.300 nan 4.420 nan 0.000 0.270 123 P C -0.218 176.978 177.300 -0.173 0.000 1.223 123 P CA -0.327 62.720 63.100 -0.089 0.000 0.785 123 P CB 0.692 32.350 31.700 -0.070 0.000 0.923 124 A N 2.857 125.546 122.820 -0.219 0.000 2.407 124 A HA 0.254 4.574 4.320 0.000 0.000 0.248 124 A C 0.233 177.476 177.584 -0.569 0.000 1.082 124 A CA -0.155 51.594 52.037 -0.480 0.000 0.785 124 A CB -0.099 18.447 19.000 -0.757 0.000 1.020 124 A HN 0.474 nan 8.150 nan 0.000 0.489 125 K N 2.005 121.997 120.400 -0.680 0.000 2.579 125 K HA 0.311 4.631 4.320 0.000 0.000 0.225 125 K C -1.736 174.651 176.600 -0.354 0.000 0.992 125 K CA 0.210 56.037 56.287 -0.767 0.000 1.018 125 K CB 0.924 32.759 32.500 -1.108 0.000 1.249 125 K HN 0.589 nan 8.250 nan 0.000 0.489 126 F N 2.617 122.641 119.950 0.123 0.000 2.404 126 F HA 0.141 4.668 4.527 -0.000 0.000 0.359 126 F C 0.307 176.274 175.800 0.279 0.000 1.134 126 F CA -0.853 57.254 58.000 0.178 0.000 1.160 126 F CB 0.213 39.255 39.000 0.071 0.000 1.186 126 F HN 0.403 nan 8.300 nan 0.000 0.526 127 Y N 6.195 126.632 120.300 0.228 0.000 2.313 127 Y HA 0.399 4.949 4.550 -0.000 0.000 0.332 127 Y C -0.850 175.039 175.900 -0.019 0.000 1.071 127 Y CA -1.518 56.518 58.100 -0.108 0.000 1.169 127 Y CB 0.361 38.611 38.460 -0.350 0.000 1.192 127 Y HN 0.513 nan 8.280 nan 0.000 0.487 128 Y N 2.925 122.717 120.300 -0.846 0.000 2.576 128 Y HA 0.644 5.194 4.550 0.000 0.000 0.346 128 Y C -1.663 173.828 175.900 -0.682 0.000 1.018 128 Y CA -1.639 56.111 58.100 -0.583 0.000 1.050 128 Y CB 1.386 39.675 38.460 -0.284 0.000 1.280 128 Y HN 0.645 nan 8.280 nan 0.000 0.474 129 N N 1.246 119.804 118.700 -0.237 0.000 2.249 129 N HA 0.589 5.329 4.740 0.000 0.000 0.296 129 N C -2.152 173.376 175.510 0.031 0.000 1.051 129 N CA -0.703 52.240 53.050 -0.177 0.000 0.815 129 N CB 2.216 40.628 38.487 -0.124 0.000 1.487 129 N HN 0.852 nan 8.380 nan 0.000 0.475 130 C N 2.467 121.791 119.300 0.041 0.000 2.482 130 C HA 0.875 5.335 4.460 0.000 0.000 0.317 130 C C -0.826 174.112 174.990 -0.087 0.000 1.197 130 C CA 0.013 59.020 59.018 -0.019 0.000 1.432 130 C CB -0.090 27.679 27.740 0.050 0.000 2.062 130 C HN 0.780 nan 8.230 nan 0.000 0.471 131 A N 6.384 129.131 122.820 -0.122 0.000 2.454 131 A HA 0.919 5.239 4.320 0.000 0.000 0.302 131 A C -3.040 174.457 177.584 -0.145 0.000 1.079 131 A CA -1.388 50.578 52.037 -0.119 0.000 0.731 131 A CB 1.342 20.298 19.000 -0.072 0.000 1.299 131 A HN 0.638 nan 8.150 nan 0.000 0.413 132 P HA 0.336 nan 4.420 nan 0.000 0.266 132 P C -0.610 176.567 177.300 -0.206 0.000 1.195 132 P CA 0.571 63.587 63.100 -0.140 0.000 0.768 132 P CB 0.835 32.480 31.700 -0.092 0.000 0.838 133 A N 2.452 125.150 122.820 -0.203 0.000 2.408 133 A HA 0.453 4.773 4.320 0.000 0.000 0.295 133 A C -0.053 177.453 177.584 -0.130 0.000 1.040 133 A CA -0.378 51.528 52.037 -0.217 0.000 0.707 133 A CB 0.686 19.623 19.000 -0.106 0.000 1.235 133 A HN 0.584 nan 8.150 nan 0.000 0.418 134 H N 0.904 119.952 119.070 -0.035 0.000 2.562 134 H HA 0.163 4.719 4.556 -0.000 0.000 0.267 134 H C 0.631 175.909 175.328 -0.083 0.000 0.959 134 H CA 1.395 57.412 56.048 -0.051 0.000 1.204 134 H CB 0.625 30.368 29.762 -0.032 0.000 1.430 134 H HN 0.571 nan 8.280 nan 0.000 0.545 135 T N 0.413 114.948 114.554 -0.032 0.000 2.907 135 T HA 0.351 4.701 4.350 0.000 0.000 0.292 135 T C -0.460 174.066 174.700 -0.291 0.000 1.043 135 T CA -0.561 61.427 62.100 -0.186 0.000 1.003 135 T CB 1.663 70.351 68.868 -0.300 0.000 1.084 135 T HN -0.042 nan 8.240 nan 0.000 0.483 136 T N 4.284 118.662 114.554 -0.294 0.000 2.743 136 T HA 0.510 4.860 4.350 0.000 0.000 0.293 136 T C -1.270 173.244 174.700 -0.309 0.000 0.945 136 T CA 0.044 62.018 62.100 -0.211 0.000 1.030 136 T CB -0.138 68.669 68.868 -0.101 0.000 0.912 136 T HN 0.433 nan 8.240 nan 0.000 0.483 137 Y N 3.660 124.018 120.300 0.096 0.000 2.509 137 Y HA 0.427 4.977 4.550 0.000 0.000 0.341 137 Y C -1.897 174.098 175.900 0.158 0.000 1.038 137 Y CA -2.796 55.370 58.100 0.109 0.000 1.089 137 Y CB 0.958 39.470 38.460 0.087 0.000 1.241 137 Y HN 0.449 nan 8.280 nan 0.000 0.468 138 P HA -0.031 nan 4.420 nan 0.000 0.264 138 P C -0.407 177.033 177.300 0.233 0.000 1.183 138 P CA 0.112 63.329 63.100 0.194 0.000 0.763 138 P CB 0.543 32.330 31.700 0.145 0.000 0.807 139 T N 3.906 118.536 114.554 0.125 0.000 2.888 139 T HA 0.172 4.522 4.350 0.000 0.000 0.301 139 T C 0.292 175.021 174.700 0.049 0.000 1.001 139 T CA 0.367 62.487 62.100 0.034 0.000 1.147 139 T CB 0.156 68.982 68.868 -0.070 0.000 0.931 139 T HN 0.419 nan 8.240 nan 0.000 0.541 140 K N 2.485 122.914 120.400 0.049 0.000 2.513 140 K HA 0.367 4.687 4.320 0.000 0.000 0.251 140 K C -0.909 175.712 176.600 0.036 0.000 0.939 140 K CA -0.876 55.444 56.287 0.054 0.000 0.793 140 K CB 1.541 34.109 32.500 0.114 0.000 1.241 140 K HN 0.457 nan 8.250 nan 0.000 0.431 141 K N 3.404 123.816 120.400 0.021 0.000 2.234 141 K HA 0.310 4.630 4.320 0.000 0.000 0.282 141 K C -1.274 175.414 176.600 0.146 0.000 1.039 141 K CA -0.546 55.783 56.287 0.069 0.000 0.928 141 K CB 1.207 33.773 32.500 0.110 0.000 1.039 141 K HN 0.311 nan 8.250 nan 0.000 0.470 142 V N 4.176 124.206 119.914 0.194 0.000 2.444 142 V HA 0.244 4.364 4.120 0.000 0.000 0.294 142 V C -0.009 176.189 176.094 0.173 0.000 1.022 142 V CA -0.821 61.584 62.300 0.175 0.000 0.850 142 V CB 1.455 33.405 31.823 0.212 0.000 0.992 142 V HN 1.027 nan 8.190 nan 0.000 0.426 143 T N 2.572 117.185 114.554 0.098 0.000 2.944 143 T HA 0.468 4.818 4.350 0.000 0.000 0.284 143 T C -1.530 173.166 174.700 -0.007 0.000 1.010 143 T CA -2.135 60.018 62.100 0.088 0.000 1.025 143 T CB 1.957 70.864 68.868 0.064 0.000 1.079 143 T HN 0.439 nan 8.240 nan 0.000 0.516 144 P HA -0.096 nan 4.420 nan 0.000 0.222 144 P C 0.641 177.871 177.300 -0.117 0.000 1.142 144 P CA 0.986 64.020 63.100 -0.110 0.000 0.788 144 P CB 0.148 31.837 31.700 -0.017 0.000 0.767 145 D N 0.967 121.330 120.400 -0.061 0.000 2.085 145 D HA -0.122 4.518 4.640 0.000 0.000 0.199 145 D C 1.758 178.015 176.300 -0.071 0.000 0.981 145 D CA 1.100 55.071 54.000 -0.050 0.000 0.834 145 D CB -0.460 40.330 40.800 -0.017 0.000 0.992 145 D HN 0.338 nan 8.370 nan 0.000 0.457 146 E N 0.683 120.845 120.200 -0.064 0.000 2.455 146 E HA -0.096 4.254 4.350 0.000 0.000 0.202 146 E C 2.033 178.563 176.600 -0.116 0.000 1.045 146 E CA 0.134 56.494 56.400 -0.065 0.000 0.872 146 E CB 0.165 29.845 29.700 -0.034 0.000 0.792 146 E HN 0.104 nan 8.360 nan 0.000 0.542 147 V N 0.763 120.561 119.914 -0.194 0.000 2.649 147 V HA -0.141 3.979 4.120 0.000 0.000 0.248 147 V C 0.666 176.653 176.094 -0.177 0.000 1.054 147 V CA 0.855 62.993 62.300 -0.269 0.000 1.073 147 V CB -0.511 31.005 31.823 -0.511 0.000 0.699 147 V HN 0.479 nan 8.190 nan 0.000 0.463 148 S N -0.044 115.577 115.700 -0.132 0.000 3.530 148 S HA -0.107 4.363 4.470 0.000 0.000 0.472 148 S C -1.548 172.997 174.600 -0.091 0.000 0.818 148 S CA -0.044 58.102 58.200 -0.089 0.000 1.367 148 S CB -2.114 61.047 63.200 -0.065 0.000 0.912 148 S HN 0.579 nan 8.310 nan 0.000 0.672 149 P HA 0.505 nan 4.420 nan 0.000 0.270 149 P C -0.220 177.051 177.300 -0.048 0.000 1.223 149 P CA -0.393 62.660 63.100 -0.078 0.000 0.785 149 P CB 1.421 33.078 31.700 -0.072 0.000 0.923 150 V N 1.547 121.439 119.914 -0.037 0.000 2.623 150 V HA 0.350 4.470 4.120 0.000 0.000 0.304 150 V C -0.718 175.367 176.094 -0.015 0.000 1.054 150 V CA -0.286 62.000 62.300 -0.023 0.000 0.882 150 V CB 2.169 33.980 31.823 -0.019 0.000 1.002 150 V HN 0.602 nan 8.190 nan 0.000 0.424 151 T N 8.545 123.092 114.554 -0.012 0.000 2.749 151 T HA 0.679 5.029 4.350 0.000 0.000 0.287 151 T C -0.310 174.389 174.700 -0.002 0.000 0.970 151 T CA -0.087 62.009 62.100 -0.006 0.000 0.980 151 T CB 0.676 69.540 68.868 -0.007 0.000 0.924 151 T HN 0.550 nan 8.240 nan 0.000 0.456 152 L N 1.737 122.963 121.223 0.005 0.000 2.250 152 L HA 0.890 5.230 4.340 0.000 0.000 0.252 152 L C 0.803 177.683 176.870 0.015 0.000 1.054 152 L CA -1.073 53.773 54.840 0.009 0.000 0.856 152 L CB 1.609 43.675 42.059 0.012 0.000 1.443 152 L HN 0.886 nan 8.230 nan 0.000 0.427 153 G N 0.490 109.299 108.800 0.016 0.000 2.698 153 G HA2 -0.080 3.880 3.960 0.000 0.000 0.225 153 G HA3 -0.080 3.880 3.960 0.000 0.000 0.225 153 G C -1.654 173.255 174.900 0.015 0.000 1.345 153 G CA -0.249 44.864 45.100 0.021 0.000 0.871 153 G HN 0.826 nan 8.290 nan 0.000 0.540 154 D N -1.251 119.161 120.400 0.020 0.000 2.717 154 D HA 0.228 4.868 4.640 0.000 0.000 0.223 154 D C 1.147 177.462 176.300 0.025 0.000 1.240 154 D CA -0.381 53.628 54.000 0.016 0.000 0.801 154 D CB 1.055 41.860 40.800 0.009 0.000 1.556 154 D HN 0.410 nan 8.370 nan 0.000 0.462 155 N N 1.213 119.926 118.700 0.021 0.000 2.149 155 N HA -0.129 4.611 4.740 0.000 0.000 0.188 155 N C 1.917 177.447 175.510 0.033 0.000 1.019 155 N CA 0.911 53.977 53.050 0.026 0.000 0.857 155 N CB 0.226 38.723 38.487 0.017 0.000 0.997 155 N HN 0.380 nan 8.380 nan 0.000 0.426 156 L N 0.292 121.529 121.223 0.024 0.000 2.127 156 L HA -0.135 4.205 4.340 0.000 0.000 0.211 156 L C 1.844 178.733 176.870 0.031 0.000 1.089 156 L CA 1.137 55.991 54.840 0.023 0.000 0.757 156 L CB -0.617 41.448 42.059 0.010 0.000 0.899 156 L HN 0.389 nan 8.230 nan 0.000 0.434 157 T N -5.045 109.528 114.554 0.033 0.000 3.145 157 T HA 0.100 4.450 4.350 0.000 0.000 0.255 157 T C 0.946 175.709 174.700 0.104 0.000 1.039 157 T CA 0.377 62.498 62.100 0.034 0.000 0.928 157 T CB 0.434 69.300 68.868 -0.002 0.000 1.029 157 T HN 0.168 nan 8.240 nan 0.000 0.554 158 S N 3.065 118.834 115.700 0.114 0.000 3.486 158 S HA -0.204 4.266 4.470 0.000 0.000 0.371 158 S C 0.661 175.368 174.600 0.178 0.000 1.001 158 S CA 1.098 59.389 58.200 0.151 0.000 1.164 158 S CB -1.808 61.526 63.200 0.224 0.000 0.911 158 S HN 0.970 nan 8.310 nan 0.000 0.472 159 N N -0.212 118.560 118.700 0.120 0.000 2.307 159 N HA 0.180 4.920 4.740 0.000 0.000 0.248 159 N C -0.345 175.205 175.510 0.066 0.000 1.322 159 N CA -0.566 52.556 53.050 0.120 0.000 0.861 159 N CB 0.160 38.725 38.487 0.131 0.000 1.303 159 N HN 0.285 nan 8.380 nan 0.000 0.498 160 R N 2.457 122.982 120.500 0.041 0.000 2.458 160 R HA 0.193 4.533 4.340 0.000 0.000 0.303 160 R C 0.160 176.466 176.300 0.010 0.000 1.013 160 R CA 0.240 56.352 56.100 0.021 0.000 1.026 160 R CB 0.122 30.428 30.300 0.011 0.000 0.948 160 R HN 0.535 nan 8.270 nan 0.000 0.417 161 R N 0.773 121.279 120.500 0.011 0.000 2.733 161 R HA 0.465 4.805 4.340 0.000 0.000 0.272 161 R C -1.367 174.932 176.300 -0.001 0.000 1.029 161 R CA -0.980 55.121 56.100 0.002 0.000 0.888 161 R CB 0.912 31.228 30.300 0.027 0.000 1.251 161 R HN 0.439 nan 8.270 nan 0.000 0.464 162 T N 1.941 116.487 114.554 -0.013 0.000 2.786 162 T HA 0.481 4.831 4.350 0.000 0.000 0.283 162 T C -0.093 174.594 174.700 -0.021 0.000 0.992 162 T CA -0.569 61.521 62.100 -0.017 0.000 0.954 162 T CB 0.729 69.584 68.868 -0.022 0.000 0.934 162 T HN 0.324 nan 8.240 nan 0.000 0.440 163 I N 4.090 124.652 120.570 -0.013 0.000 2.336 163 I HA 0.352 4.522 4.170 0.000 0.000 0.292 163 I C 0.048 176.149 176.117 -0.025 0.000 0.991 163 I CA -0.708 60.591 61.300 -0.001 0.000 1.227 163 I CB 0.895 38.907 38.000 0.021 0.000 1.366 163 I HN 0.486 nan 8.210 nan 0.000 0.466 164 N N 7.177 125.859 118.700 -0.030 0.000 2.573 164 N HA 0.256 4.996 4.740 0.000 0.000 0.262 164 N C -1.076 174.357 175.510 -0.129 0.000 1.029 164 N CA -0.683 52.288 53.050 -0.133 0.000 0.882 164 N CB 1.809 40.201 38.487 -0.158 0.000 1.204 164 N HN 0.457 nan 8.380 nan 0.000 0.519 165 K N 2.328 122.649 120.400 -0.131 0.000 2.263 165 K HA 0.212 4.532 4.320 0.000 0.000 0.282 165 K C 0.218 176.677 176.600 -0.236 0.000 1.089 165 K CA -0.342 55.904 56.287 -0.067 0.000 0.907 165 K CB 1.094 33.625 32.500 0.051 0.000 1.148 165 K HN 0.473 nan 8.250 nan 0.000 0.470 166 Y N 1.171 121.255 120.300 -0.361 0.000 2.153 166 Y HA -0.025 4.525 4.550 0.000 0.000 0.289 166 Y C 0.569 176.200 175.900 -0.448 0.000 1.119 166 Y CA 0.885 58.664 58.100 -0.536 0.000 1.116 166 Y CB 0.291 38.176 38.460 -0.958 0.000 1.004 166 Y HN 0.376 nan 8.280 nan 0.000 0.501 167 F N 1.013 120.985 119.950 0.035 0.000 2.291 167 F HA 0.491 5.018 4.527 -0.000 0.000 0.368 167 F C -0.190 175.600 175.800 -0.016 0.000 1.085 167 F CA -1.601 56.384 58.000 -0.026 0.000 1.165 167 F CB 0.356 39.337 39.000 -0.031 0.000 1.429 167 F HN -0.285 nan 8.300 nan 0.000 0.503 168 V N 0.461 120.462 119.914 0.145 0.000 3.188 168 V HA 0.558 4.678 4.120 0.000 0.000 0.305 168 V C -2.530 173.620 176.094 0.094 0.000 1.232 168 V CA -2.329 60.052 62.300 0.134 0.000 1.043 168 V CB 2.064 33.920 31.823 0.057 0.000 1.068 168 V HN 0.096 nan 8.190 nan 0.000 0.439 169 P HA -0.136 nan 4.420 nan 0.000 0.217 169 P C 0.816 178.132 177.300 0.026 0.000 1.151 169 P CA 1.909 65.046 63.100 0.062 0.000 0.849 169 P CB 0.101 31.870 31.700 0.115 0.000 0.787 170 D N -1.629 118.796 120.400 0.042 0.000 2.312 170 D HA -0.048 4.592 4.640 0.000 0.000 0.211 170 D C 1.700 177.998 176.300 -0.002 0.000 0.964 170 D CA 0.823 54.832 54.000 0.016 0.000 0.877 170 D CB 0.067 40.876 40.800 0.015 0.000 0.924 170 D HN 0.114 nan 8.370 nan 0.000 0.515 171 V N 0.135 120.048 119.914 -0.001 0.000 2.806 171 V HA 0.190 4.310 4.120 0.000 0.000 0.239 171 V C 0.871 176.958 176.094 -0.012 0.000 1.113 171 V CA 0.459 62.756 62.300 -0.004 0.000 1.137 171 V CB 0.454 32.280 31.823 0.006 0.000 0.865 171 V HN 0.128 nan 8.190 nan 0.000 0.482 172 L N -2.280 118.917 121.223 -0.042 0.000 2.838 172 L HA 0.660 5.000 4.340 0.000 0.000 0.266 172 L C -1.488 175.239 176.870 -0.238 0.000 1.040 172 L CA -0.879 53.889 54.840 -0.121 0.000 0.906 172 L CB 2.280 44.263 42.059 -0.127 0.000 1.501 172 L HN -0.073 nan 8.230 nan 0.000 0.407 173 E N 1.321 121.291 120.200 -0.383 0.000 2.227 173 E HA 0.535 4.885 4.350 0.000 0.000 0.282 173 E C -0.800 175.281 176.600 -0.865 0.000 1.015 173 E CA -0.339 55.669 56.400 -0.653 0.000 0.823 173 E CB 1.896 31.036 29.700 -0.933 0.000 1.081 173 E HN 0.739 nan 8.360 nan 0.000 0.396 174 T N -1.600 112.556 114.554 -0.663 0.000 2.883 174 T HA 0.238 4.588 4.350 0.000 0.000 0.296 174 T C 0.762 175.417 174.700 -0.075 0.000 1.117 174 T CA -0.804 61.067 62.100 -0.382 0.000 1.006 174 T CB 0.936 69.615 68.868 -0.315 0.000 1.191 174 T HN 0.529 nan 8.240 nan 0.000 0.508 175 C N 0.772 120.178 119.300 0.177 0.000 2.476 175 C HA 0.077 4.537 4.460 0.000 0.000 0.278 175 C C 2.241 177.257 174.990 0.043 0.000 1.274 175 C CA 1.249 60.365 59.018 0.163 0.000 1.713 175 C CB -1.062 26.728 27.740 0.084 0.000 2.039 175 C HN 1.026 nan 8.230 nan 0.000 0.484 176 Q N -1.717 118.099 119.800 0.026 0.000 1.892 176 Q HA 0.272 4.612 4.340 0.000 0.000 0.200 176 Q C -0.030 176.008 176.000 0.062 0.000 0.726 176 Q CA -0.202 55.613 55.803 0.020 0.000 0.853 176 Q CB -0.276 28.453 28.738 -0.015 0.000 1.211 176 Q HN 0.394 nan 8.270 nan 0.000 0.420 177 L N 2.917 124.183 121.223 0.070 0.000 2.305 177 L HA 0.605 4.945 4.340 0.000 0.000 0.281 177 L C -0.441 176.527 176.870 0.164 0.000 1.085 177 L CA 0.302 55.206 54.840 0.108 0.000 0.813 177 L CB 1.589 43.696 42.059 0.080 0.000 1.157 177 L HN 0.373 nan 8.230 nan 0.000 0.436 181 L N 0.489 121.596 121.223 -0.193 0.000 2.381 181 L HA 0.839 5.179 4.340 0.000 0.000 0.274 181 L C -0.695 176.080 176.870 -0.159 0.000 0.988 181 L CA -0.463 54.285 54.840 -0.153 0.000 0.824 181 L CB 2.242 44.341 42.059 0.066 0.000 1.263 181 L HN 0.565 nan 8.230 nan 0.000 0.410 182 T N 3.591 117.904 114.554 -0.401 0.000 2.812 182 T HA 0.305 4.655 4.350 0.000 0.000 0.282 182 T C -0.993 173.566 174.700 -0.235 0.000 0.990 182 T CA -0.341 61.572 62.100 -0.311 0.000 0.960 182 T CB 1.448 70.078 68.868 -0.396 0.000 0.948 182 T HN 0.607 nan 8.240 nan 0.000 0.438 183 E N 3.880 124.010 120.200 -0.117 0.000 2.129 183 E HA 0.422 4.772 4.350 0.000 0.000 0.268 183 E C -0.696 175.844 176.600 -0.100 0.000 0.900 183 E CA -0.586 55.747 56.400 -0.112 0.000 0.755 183 E CB 0.785 30.442 29.700 -0.073 0.000 1.117 183 E HN 0.521 nan 8.360 nan 0.000 0.410 184 L N 3.234 124.351 121.223 -0.177 0.000 2.397 184 L HA 0.339 4.679 4.340 0.000 0.000 0.271 184 L C 0.558 177.352 176.870 -0.126 0.000 1.148 184 L CA -0.362 54.368 54.840 -0.183 0.000 0.825 184 L CB 1.062 42.887 42.059 -0.390 0.000 1.117 184 L HN 0.651 nan 8.230 nan 0.000 0.456 185 A N 5.293 128.069 122.820 -0.074 0.000 2.366 185 A HA 0.426 4.746 4.320 0.000 0.000 0.249 185 A C -2.289 175.266 177.584 -0.048 0.000 1.084 185 A CA -1.227 50.783 52.037 -0.046 0.000 0.794 185 A CB -0.344 18.642 19.000 -0.024 0.000 1.034 185 A HN 0.467 nan 8.150 nan 0.000 0.491 186 P HA 0.209 nan 4.420 nan 0.000 0.262 186 P C 0.978 178.268 177.300 -0.016 0.000 1.182 186 P CA 2.088 65.175 63.100 -0.022 0.000 0.761 186 P CB 0.498 32.191 31.700 -0.011 0.000 0.795 187 G N 1.922 110.714 108.800 -0.013 0.000 2.179 187 G HA2 -0.219 3.741 3.960 0.000 0.000 0.260 187 G HA3 -0.219 3.741 3.960 0.000 0.000 0.260 187 G C 0.150 175.050 174.900 -0.000 0.000 0.977 187 G CA -0.411 44.687 45.100 -0.003 0.000 0.641 187 G HN 0.596 nan 8.290 nan 0.000 0.533 188 N N -0.049 118.640 118.700 -0.018 0.000 2.399 188 N HA 0.636 5.376 4.740 0.000 0.000 0.295 188 N C 1.032 176.516 175.510 -0.043 0.000 1.048 188 N CA -0.352 52.694 53.050 -0.007 0.000 0.886 188 N CB 1.585 40.067 38.487 -0.009 0.000 1.185 188 N HN 0.149 nan 8.380 nan 0.000 0.487 189 L N -0.244 120.981 121.223 0.003 0.000 2.685 189 L HA 0.355 4.695 4.340 0.000 0.000 0.235 189 L C 0.045 176.918 176.870 0.005 0.000 1.070 189 L CA -0.066 54.758 54.840 -0.026 0.000 0.888 189 L CB 0.216 42.197 42.059 -0.131 0.000 1.203 189 L HN 0.368 nan 8.230 nan 0.000 0.499 190 W N 2.536 123.888 121.300 0.087 0.000 2.365 190 W HA 0.290 4.950 4.660 0.000 0.000 0.316 190 W C 0.290 176.880 176.519 0.120 0.000 1.164 190 W CA -0.306 57.103 57.345 0.106 0.000 1.204 190 W CB 0.906 30.400 29.460 0.057 0.000 1.213 190 W HN 0.046 nan 8.180 nan 0.000 0.539 191 N N 1.297 120.286 118.700 0.482 0.000 2.240 191 N HA 0.658 5.398 4.740 0.000 0.000 0.302 191 N C -0.443 175.269 175.510 0.336 0.000 1.106 191 N CA -0.440 52.819 53.050 0.348 0.000 0.778 191 N CB 1.519 40.095 38.487 0.148 0.000 1.431 191 N HN 0.406 nan 8.380 nan 0.000 0.479 195 C N -0.274 118.995 119.300 -0.051 0.000 2.574 195 C HA 0.982 5.442 4.460 0.000 0.000 0.335 195 C C 0.310 175.269 174.990 -0.052 0.000 1.493 195 C CA 0.024 58.970 59.018 -0.121 0.000 2.217 195 C CB 0.338 27.948 27.740 -0.216 0.000 2.056 195 C HN 0.999 nan 8.230 nan 0.000 0.607 196 H N -1.474 117.481 119.070 -0.192 0.000 2.932 196 H HA 0.657 5.213 4.556 0.000 0.000 0.307 196 H C -1.398 173.709 175.328 -0.368 0.000 1.391 196 H CA 0.122 56.048 56.048 -0.203 0.000 1.130 196 H CB 0.810 30.493 29.762 -0.133 0.000 1.836 196 H HN 0.971 nan 8.280 nan 0.000 0.522 197 T N -0.917 113.568 114.554 -0.115 0.000 2.896 197 T HA 0.555 4.905 4.350 0.000 0.000 0.297 197 T C -1.444 173.168 174.700 -0.147 0.000 1.108 197 T CA -0.947 60.993 62.100 -0.266 0.000 1.004 197 T CB 2.194 70.980 68.868 -0.137 0.000 1.159 197 T HN 0.982 nan 8.240 nan 0.000 0.499 198 H N -0.506 118.640 119.070 0.126 0.000 3.224 198 H HA 0.522 5.077 4.556 -0.000 0.000 0.331 198 H C 0.396 175.767 175.328 0.072 0.000 1.002 198 H CA -0.941 55.157 56.048 0.083 0.000 1.473 198 H CB 0.682 30.501 29.762 0.095 0.000 1.830 198 H HN 0.461 nan 8.280 nan 0.000 0.485 199 E N 1.894 122.200 120.200 0.177 0.000 2.160 199 E HA -0.124 4.226 4.350 0.000 0.000 0.195 199 E C 0.826 177.505 176.600 0.131 0.000 0.991 199 E CA 0.898 57.381 56.400 0.139 0.000 0.810 199 E CB 0.110 29.869 29.700 0.097 0.000 0.742 199 E HN 0.630 nan 8.360 nan 0.000 0.466 200 R N -0.165 120.404 120.500 0.114 0.000 2.317 200 R HA 0.181 4.521 4.340 0.000 0.000 0.208 200 R C 0.748 177.070 176.300 0.036 0.000 0.914 200 R CA 0.133 56.270 56.100 0.063 0.000 1.060 200 R CB 0.552 30.869 30.300 0.028 0.000 1.015 200 R HN -0.060 nan 8.270 nan 0.000 0.498 204 V N 2.122 122.147 119.914 0.186 0.000 2.531 204 V HA 0.417 4.537 4.120 0.000 0.000 0.301 204 V C -1.383 174.995 176.094 0.475 0.000 1.034 204 V CA -0.737 61.685 62.300 0.205 0.000 0.865 204 V CB 1.080 33.004 31.823 0.168 0.000 0.995 204 V HN 0.503 nan 8.190 nan 0.000 0.424 205 Y N 4.159 124.520 120.300 0.102 0.000 2.387 205 Y HA 0.662 5.212 4.550 -0.000 0.000 0.336 205 Y C -0.436 175.488 175.900 0.039 0.000 1.067 205 Y CA -1.825 56.328 58.100 0.088 0.000 1.114 205 Y CB 1.810 40.221 38.460 -0.081 0.000 1.208 205 Y HN 0.605 nan 8.280 nan 0.000 0.458 206 F N 4.213 124.119 119.950 -0.073 0.000 2.499 206 F HA 0.516 5.043 4.527 -0.000 0.000 0.333 206 F C -1.951 173.815 175.800 -0.058 0.000 1.138 206 F CA -1.531 56.361 58.000 -0.180 0.000 0.945 206 F CB 0.503 39.077 39.000 -0.710 0.000 1.181 206 F HN 0.317 nan 8.300 nan 0.000 0.435 207 Y N 7.157 127.249 120.300 -0.346 0.000 2.323 207 Y HA 0.596 5.146 4.550 0.000 0.000 0.331 207 Y C -0.283 175.370 175.900 -0.412 0.000 1.092 207 Y CA -0.507 57.411 58.100 -0.302 0.000 1.150 207 Y CB 1.111 39.410 38.460 -0.269 0.000 1.200 207 Y HN 0.561 nan 8.280 nan 0.000 0.472 208 F N -0.474 119.348 119.950 -0.213 0.000 2.985 208 F HA 0.599 5.126 4.527 0.000 0.000 0.322 208 F C -0.775 175.043 175.800 0.031 0.000 1.187 208 F CA -1.585 56.313 58.000 -0.169 0.000 0.910 208 F CB 0.715 39.544 39.000 -0.285 0.000 1.411 208 F HN 0.421 nan 8.300 nan 0.000 0.492 212 D N 0.111 120.498 120.400 -0.021 0.000 2.265 212 D HA -0.130 4.510 4.640 0.000 0.000 0.208 212 D C 0.974 177.245 176.300 -0.048 0.000 0.977 212 D CA 1.100 55.071 54.000 -0.048 0.000 0.871 212 D CB 0.248 41.020 40.800 -0.046 0.000 0.925 212 D HN 0.495 nan 8.370 nan 0.000 0.485 213 D N -0.142 120.241 120.400 -0.028 0.000 2.368 213 D HA 0.195 4.835 4.640 0.000 0.000 0.218 213 D C 0.320 176.608 176.300 -0.020 0.000 1.112 213 D CA -0.254 53.732 54.000 -0.023 0.000 0.834 213 D CB 0.192 40.984 40.800 -0.013 0.000 0.953 213 D HN -0.024 nan 8.370 nan 0.000 0.505 214 A N -0.063 122.742 122.820 -0.025 0.000 2.313 214 A HA 0.803 5.123 4.320 0.000 0.000 0.323 214 A C 0.005 177.548 177.584 -0.068 0.000 1.133 214 A CA -0.280 51.739 52.037 -0.030 0.000 0.847 214 A CB 1.527 20.520 19.000 -0.012 0.000 1.308 214 A HN 0.653 nan 8.150 nan 0.000 0.475 215 C N -1.862 117.367 119.300 -0.119 0.000 3.320 215 C HA 0.850 5.310 4.460 0.000 0.000 0.335 215 C C -1.251 173.532 174.990 -0.346 0.000 1.430 215 C CA -0.641 58.235 59.018 -0.236 0.000 1.271 215 C CB 0.760 28.316 27.740 -0.307 0.000 1.609 215 C HN 0.863 nan 8.230 nan 0.000 0.457 216 V N 1.048 120.645 119.914 -0.528 0.000 2.638 216 V HA 0.481 4.601 4.120 0.000 0.000 0.306 216 V C -1.056 174.689 176.094 -0.582 0.000 1.052 216 V CA -0.062 61.858 62.300 -0.632 0.000 0.885 216 V CB 1.620 32.765 31.823 -1.130 0.000 0.999 216 V HN 0.762 nan 8.190 nan 0.000 0.424 217 F N 4.939 124.662 119.950 -0.379 0.000 2.377 217 F HA 0.373 4.900 4.527 0.000 0.000 0.360 217 F C 0.832 176.504 175.800 -0.215 0.000 1.147 217 F CA -0.009 57.827 58.000 -0.274 0.000 1.170 217 F CB 0.128 38.921 39.000 -0.345 0.000 1.339 217 F HN 0.572 nan 8.300 nan 0.000 0.552 222 Q N 0.315 120.278 119.800 0.271 0.000 2.392 222 Q HA 0.151 4.491 4.340 0.000 0.000 0.262 222 Q C -1.500 174.535 176.000 0.058 0.000 1.003 222 Q CA -1.229 54.669 55.803 0.158 0.000 0.888 222 Q CB 1.411 30.196 28.738 0.078 0.000 1.260 222 Q HN 0.179 nan 8.270 nan 0.000 0.435 223 P HA -0.244 nan 4.420 nan 0.000 0.218 223 P C 0.633 177.933 177.300 -0.001 0.000 1.154 223 P CA 1.438 64.533 63.100 -0.009 0.000 0.872 223 P CB 0.280 31.970 31.700 -0.016 0.000 0.790 224 Q N -1.457 118.346 119.800 0.005 0.000 2.360 224 Q HA 0.058 4.398 4.340 0.000 0.000 0.202 224 Q C 0.408 176.413 176.000 0.009 0.000 0.915 224 Q CA 0.539 56.344 55.803 0.004 0.000 0.943 224 Q CB 0.424 29.162 28.738 -0.000 0.000 1.064 224 Q HN 0.268 nan 8.270 nan 0.000 0.511 225 E N 0.752 120.963 120.200 0.018 0.000 4.230 225 E HA 0.064 4.414 4.350 0.000 0.000 0.216 225 E C -0.912 175.714 176.600 0.044 0.000 1.132 225 E CA -0.142 56.272 56.400 0.024 0.000 1.404 225 E CB 0.147 29.852 29.700 0.008 0.000 1.183 225 E HN 0.106 nan 8.360 nan 0.000 0.431 226 T N -0.788 113.791 114.554 0.042 0.000 2.898 226 T HA 0.552 4.902 4.350 0.000 0.000 0.301 226 T C 0.378 175.118 174.700 0.065 0.000 1.049 226 T CA -0.717 61.414 62.100 0.051 0.000 1.095 226 T CB 1.290 70.184 68.868 0.042 0.000 0.976 226 T HN 0.045 nan 8.240 nan 0.000 0.539 227 R N 0.522 121.063 120.500 0.069 0.000 2.869 227 R HA 0.486 4.826 4.340 0.000 0.000 0.263 227 R C -0.562 175.799 176.300 0.101 0.000 1.066 227 R CA -0.796 55.333 56.100 0.048 0.000 0.960 227 R CB 1.621 31.941 30.300 0.033 0.000 1.221 227 R HN 1.075 nan 8.270 nan 0.000 0.474 228 H N -1.019 118.102 119.070 0.086 0.000 2.980 228 H HA 0.584 5.140 4.556 0.000 0.000 0.367 228 H C -0.992 174.397 175.328 0.102 0.000 1.206 228 H CA -0.805 55.303 56.048 0.100 0.000 1.126 228 H CB 2.011 31.860 29.762 0.145 0.000 1.838 228 H HN 0.364 nan 8.280 nan 0.000 0.552 229 I N 2.652 123.372 120.570 0.251 0.000 2.466 229 I HA 0.241 4.411 4.170 0.000 0.000 0.289 229 I C 0.180 176.327 176.117 0.049 0.000 1.026 229 I CA -1.018 60.361 61.300 0.131 0.000 1.078 229 I CB 2.067 40.131 38.000 0.107 0.000 1.249 229 I HN 0.306 nan 8.210 nan 0.000 0.429 233 N N 1.026 119.879 118.700 0.256 0.000 2.219 233 N HA -0.078 4.662 4.740 0.000 0.000 0.263 233 N C -0.624 175.045 175.510 0.266 0.000 1.269 233 N CA 1.750 54.912 53.050 0.186 0.000 0.831 233 N CB -0.187 38.366 38.487 0.110 0.000 1.059 233 N HN 0.693 nan 8.380 nan 0.000 0.475 234 E N 0.017 120.291 120.200 0.124 0.000 2.271 234 E HA -0.301 4.049 4.350 0.000 0.000 0.223 234 E C -0.948 175.822 176.600 0.283 0.000 1.223 234 E CA 0.492 56.983 56.400 0.151 0.000 0.704 234 E CB -1.049 28.919 29.700 0.447 0.000 1.194 234 E HN 0.654 nan 8.360 nan 0.000 0.375 235 Q N -0.617 119.265 119.800 0.137 0.000 2.397 235 Q HA 0.781 5.121 4.340 0.000 0.000 0.275 235 Q C -0.774 175.392 176.000 0.277 0.000 1.090 235 Q CA -0.491 55.411 55.803 0.166 0.000 0.809 235 Q CB 2.447 31.155 28.738 -0.050 0.000 1.362 235 Q HN 0.234 nan 8.270 nan 0.000 0.431 236 A N 1.106 124.087 122.820 0.269 0.000 2.354 236 A HA 0.848 5.168 4.320 0.000 0.000 0.321 236 A C -1.362 176.294 177.584 0.121 0.000 1.125 236 A CA -0.652 51.543 52.037 0.265 0.000 0.799 236 A CB 1.933 21.095 19.000 0.270 0.000 1.293 236 A HN 0.421 nan 8.150 nan 0.000 0.452 237 V N 2.240 122.198 119.914 0.074 0.000 2.686 237 V HA 0.570 4.690 4.120 0.000 0.000 0.306 237 V C -1.126 174.960 176.094 -0.014 0.000 1.065 237 V CA -0.616 61.669 62.300 -0.024 0.000 0.894 237 V CB 1.519 33.178 31.823 -0.272 0.000 1.004 237 V HN 0.744 nan 8.190 nan 0.000 0.424 238 I N 5.288 125.890 120.570 0.053 0.000 2.365 238 I HA 0.433 4.603 4.170 0.000 0.000 0.291 238 I C 0.288 176.379 176.117 -0.044 0.000 1.004 238 I CA 0.156 61.488 61.300 0.054 0.000 1.311 238 I CB 1.755 39.845 38.000 0.149 0.000 1.401 238 I HN 0.625 nan 8.210 nan 0.000 0.491 239 S N 7.634 123.246 115.700 -0.148 0.000 2.530 239 S HA 0.530 5.000 4.470 0.000 0.000 0.322 239 S C -2.402 172.015 174.600 -0.306 0.000 1.085 239 S CA -1.536 56.492 58.200 -0.288 0.000 1.096 239 S CB 0.982 64.005 63.200 -0.294 0.000 0.988 239 S HN 0.234 nan 8.310 nan 0.000 0.466 240 P HA 0.209 nan 4.420 nan 0.000 0.271 240 P C 0.480 177.451 177.300 -0.548 0.000 1.233 240 P CA -0.197 62.537 63.100 -0.610 0.000 0.789 240 P CB 0.485 31.441 31.700 -1.240 0.000 0.951 241 S N 0.416 115.938 115.700 -0.297 0.000 2.419 241 S HA -0.109 4.361 4.470 0.000 0.000 0.233 241 S C 1.272 175.830 174.600 -0.070 0.000 1.016 241 S CA 0.865 59.028 58.200 -0.063 0.000 0.974 241 S CB -0.567 62.679 63.200 0.078 0.000 0.786 241 S HN 0.685 nan 8.310 nan 0.000 0.492 242 W N 1.108 122.412 121.300 0.007 0.000 3.180 242 W HA 0.449 5.109 4.660 -0.000 0.000 0.254 242 W C 0.511 176.991 176.519 -0.066 0.000 1.318 242 W CA -0.237 57.089 57.345 -0.032 0.000 1.608 242 W CB -0.539 28.898 29.460 -0.038 0.000 1.124 242 W HN 0.164 nan 8.180 nan 0.000 0.694 243 S N 1.631 117.124 115.700 -0.346 0.000 2.565 243 S HA 0.535 5.005 4.470 0.000 0.000 0.290 243 S C 0.114 174.559 174.600 -0.258 0.000 1.150 243 S CA -0.824 57.193 58.200 -0.304 0.000 1.058 243 S CB 1.082 63.822 63.200 -0.767 0.000 1.032 243 S HN 0.206 nan 8.310 nan 0.000 0.510 244 I N 1.506 121.918 120.570 -0.264 0.000 3.110 244 I HA 0.609 4.779 4.170 0.000 0.000 0.314 244 I C -0.576 175.265 176.117 -0.460 0.000 1.020 244 I CA -0.660 60.335 61.300 -0.508 0.000 1.169 244 I CB 0.828 38.611 38.000 -0.362 0.000 1.437 244 I HN 0.720 nan 8.210 nan 0.000 0.595 245 H N 0.720 119.545 119.070 -0.407 0.000 3.198 245 H HA 0.561 5.117 4.556 0.000 0.000 0.317 245 H C -1.577 173.543 175.328 -0.347 0.000 1.178 245 H CA -0.760 55.004 56.048 -0.472 0.000 1.609 245 H CB 0.466 29.845 29.762 -0.639 0.000 1.819 245 H HN 0.661 nan 8.280 nan 0.000 0.533 246 S N 1.265 116.785 115.700 -0.299 0.000 2.564 246 S HA 0.843 5.313 4.470 0.000 0.000 0.274 246 S C 0.058 174.639 174.600 -0.032 0.000 1.124 246 S CA -0.518 57.682 58.200 -0.000 0.000 0.869 246 S CB 2.710 65.945 63.200 0.059 0.000 1.105 246 S HN 0.906 nan 8.310 nan 0.000 0.472 247 G N -0.098 108.808 108.800 0.177 0.000 2.696 247 G HA2 0.671 4.631 3.960 0.000 0.000 0.295 247 G HA3 0.671 4.631 3.960 0.000 0.000 0.295 247 G C -2.005 172.795 174.900 -0.166 0.000 1.398 247 G CA -0.637 44.471 45.100 0.014 0.000 0.920 247 G HN 0.739 nan 8.290 nan 0.000 0.492 248 V N 0.911 120.535 119.914 -0.483 0.000 2.623 248 V HA 0.848 4.968 4.120 0.000 0.000 0.304 248 V C 0.518 176.389 176.094 -0.373 0.000 1.054 248 V CA 0.321 62.145 62.300 -0.792 0.000 0.882 248 V CB 1.374 32.155 31.823 -1.737 0.000 1.002 248 V HN 1.248 nan 8.190 nan 0.000 0.424 249 G N 3.093 111.799 108.800 -0.157 0.000 2.535 249 G HA2 0.457 4.417 3.960 0.000 0.000 0.303 249 G HA3 0.457 4.417 3.960 0.000 0.000 0.303 249 G C 0.811 175.692 174.900 -0.031 0.000 1.237 249 G CA 0.292 45.339 45.100 -0.089 0.000 0.986 249 G HN 1.089 nan 8.290 nan 0.000 0.494 250 T N -3.091 111.465 114.554 0.004 0.000 3.060 250 T HA 0.357 4.708 4.350 0.000 0.000 0.249 250 T C 0.653 175.365 174.700 0.019 0.000 1.079 250 T CA 0.351 62.462 62.100 0.019 0.000 1.013 250 T CB 0.073 68.966 68.868 0.041 0.000 0.975 250 T HN 0.389 nan 8.240 nan 0.000 0.518 251 K N -0.129 120.300 120.400 0.048 0.000 2.578 251 K HA 0.695 5.015 4.320 0.000 0.000 0.287 251 K C -1.114 175.562 176.600 0.126 0.000 1.010 251 K CA -0.980 55.342 56.287 0.058 0.000 0.889 251 K CB 2.113 34.639 32.500 0.044 0.000 1.514 251 K HN 0.118 nan 8.250 nan 0.000 0.424 252 A N 0.794 123.646 122.820 0.053 0.000 2.425 252 A HA 0.455 4.775 4.320 0.000 0.000 0.242 252 A C -0.836 176.783 177.584 0.059 0.000 1.077 252 A CA 0.525 52.541 52.037 -0.034 0.000 0.781 252 A CB -0.336 18.616 19.000 -0.080 0.000 1.020 252 A HN 0.656 nan 8.150 nan 0.000 0.494 253 Y N -2.194 118.097 120.300 -0.015 0.000 2.840 253 Y HA 0.778 5.328 4.550 0.000 0.000 0.324 253 Y C -0.376 175.481 175.900 -0.072 0.000 1.378 253 Y CA -0.929 57.144 58.100 -0.044 0.000 1.077 253 Y CB 0.604 39.052 38.460 -0.021 0.000 1.361 253 Y HN 0.502 nan 8.280 nan 0.000 0.459 254 T N 2.161 116.697 114.554 -0.030 0.000 2.907 254 T HA 0.718 5.068 4.350 0.000 0.000 0.292 254 T C -1.511 172.945 174.700 -0.406 0.000 1.043 254 T CA -0.612 61.286 62.100 -0.337 0.000 1.003 254 T CB 1.504 69.951 68.868 -0.703 0.000 1.084 254 T HN 0.759 nan 8.240 nan 0.000 0.483 255 F N 0.145 119.834 119.950 -0.434 0.000 2.645 255 F HA 0.849 5.376 4.527 -0.000 0.000 0.310 255 F C -2.014 173.742 175.800 -0.074 0.000 1.102 255 F CA -1.425 56.368 58.000 -0.345 0.000 0.952 255 F CB 1.084 39.849 39.000 -0.392 0.000 1.326 255 F HN 0.424 nan 8.300 nan 0.000 0.456 256 I N 3.274 123.878 120.570 0.058 0.000 2.474 256 I HA 0.349 4.519 4.170 0.000 0.000 0.294 256 I C -1.161 174.979 176.117 0.039 0.000 1.005 256 I CA -0.791 60.479 61.300 -0.050 0.000 1.113 256 I CB 1.667 39.751 38.000 0.140 0.000 1.289 256 I HN 0.765 nan 8.210 nan 0.000 0.436 257 W N 4.741 126.005 121.300 -0.060 0.000 2.666 257 W HA 0.863 5.523 4.660 0.000 0.000 0.334 257 W C -0.610 176.016 176.519 0.179 0.000 1.051 257 W CA -1.124 56.271 57.345 0.083 0.000 1.224 257 W CB 1.060 30.536 29.460 0.026 0.000 1.405 257 W HN 0.548 nan 8.180 nan 0.000 0.513 261 G N 0.699 109.505 108.800 0.011 0.000 2.345 261 G HA2 0.426 4.386 3.960 0.000 0.000 0.285 261 G HA3 0.426 4.386 3.960 0.000 0.000 0.285 261 G C -0.106 174.791 174.900 -0.005 0.000 1.297 261 G CA 0.445 45.546 45.100 0.002 0.000 0.875 261 G HN 1.919 nan 8.290 nan 0.000 0.506 262 E N -0.623 119.575 120.200 -0.003 0.000 2.489 262 E HA 0.196 4.546 4.350 0.000 0.000 0.193 262 E C 0.611 177.198 176.600 -0.022 0.000 1.057 262 E CA 0.793 57.193 56.400 -0.000 0.000 0.866 262 E CB -0.147 29.562 29.700 0.015 0.000 0.916 262 E HN 0.585 nan 8.360 nan 0.000 0.500 263 N N -0.384 118.284 118.700 -0.053 0.000 2.825 263 N HA 0.073 4.813 4.740 0.000 0.000 0.253 263 N C -0.963 174.445 175.510 -0.170 0.000 1.426 263 N CA -0.899 52.093 53.050 -0.097 0.000 0.851 263 N CB 1.015 39.442 38.487 -0.101 0.000 1.470 263 N HN -0.049 nan 8.380 nan 0.000 0.517 264 Q N 0.145 119.782 119.800 -0.273 0.000 2.233 264 Q HA 0.310 4.650 4.340 0.000 0.000 0.340 264 Q C -0.810 174.593 176.000 -0.994 0.000 0.899 264 Q CA -0.344 55.131 55.803 -0.547 0.000 1.139 264 Q CB 1.064 29.611 28.738 -0.317 0.000 1.273 264 Q HN 0.407 nan 8.270 nan 0.000 0.431 265 V N 1.921 121.457 119.914 -0.630 0.000 2.284 265 V HA 0.108 4.228 4.120 0.000 0.000 0.260 265 V C 0.545 176.379 176.094 -0.432 0.000 1.084 265 V CA -0.068 61.944 62.300 -0.481 0.000 0.894 265 V CB -0.445 31.245 31.823 -0.222 0.000 1.119 265 V HN 0.408 nan 8.190 nan 0.000 0.484 266 F N 2.176 122.101 119.950 -0.041 0.000 2.451 266 F HA -0.077 4.450 4.527 -0.000 0.000 0.299 266 F C 1.853 177.606 175.800 -0.078 0.000 1.101 266 F CA 0.953 58.910 58.000 -0.071 0.000 1.436 266 F CB -0.544 38.419 39.000 -0.061 0.000 1.074 266 F HN 0.659 nan 8.300 nan 0.000 0.553 267 D N -1.805 118.629 120.400 0.057 0.000 2.339 267 D HA -0.010 4.630 4.640 0.000 0.000 0.217 267 D C 0.534 176.823 176.300 -0.018 0.000 1.050 267 D CA -0.071 53.954 54.000 0.042 0.000 0.856 267 D CB -0.287 40.552 40.800 0.064 0.000 0.922 267 D HN 0.161 nan 8.370 nan 0.000 0.518 271 H N 1.415 120.508 119.070 0.038 0.000 2.732 271 H HA 0.386 4.942 4.556 0.000 0.000 0.351 271 H C 0.034 175.371 175.328 0.015 0.000 1.090 271 H CA 0.053 56.124 56.048 0.039 0.000 1.431 271 H CB 1.362 31.134 29.762 0.017 0.000 1.447 271 H HN 0.054 nan 8.280 nan 0.000 0.582 272 V N 2.534 122.520 119.914 0.120 0.000 2.409 272 V HA 0.310 4.430 4.120 0.000 0.000 0.290 272 V C 0.332 176.430 176.094 0.007 0.000 1.017 272 V CA -1.025 61.296 62.300 0.036 0.000 0.841 272 V CB 1.255 33.068 31.823 -0.015 0.000 1.003 272 V HN 0.915 nan 8.190 nan 0.000 0.426 273 A N 3.780 126.598 122.820 -0.004 0.000 2.450 273 A HA 0.426 4.746 4.320 0.000 0.000 0.255 273 A C 1.299 178.848 177.584 -0.059 0.000 1.096 273 A CA 0.231 52.247 52.037 -0.034 0.000 0.778 273 A CB 1.039 nan 19.000 nan 0.000 1.031 273 A HN 0.982 nan 8.150 nan 0.000 0.494 274 V N 3.486 123.343 119.914 -0.095 0.000 2.546 274 V HA -0.280 3.840 4.120 0.000 0.000 0.254 274 V C 2.460 178.501 176.094 -0.087 0.000 1.076 274 V CA 2.786 65.014 62.300 -0.120 0.000 1.087 274 V CB -0.721 30.985 31.823 -0.196 0.000 0.674 274 V HN 1.075 nan 8.190 nan 0.000 0.470 275 K N -0.544 119.813 120.400 -0.072 0.000 2.280 275 K HA -0.187 4.133 4.320 0.000 0.000 0.202 275 K C 1.702 178.279 176.600 -0.039 0.000 1.047 275 K CA 1.934 58.188 56.287 -0.053 0.000 0.942 275 K CB -0.380 32.093 32.500 -0.046 0.000 0.739 275 K HN 0.569 nan 8.250 nan 0.000 0.457 276 E N 1.075 121.254 120.200 -0.036 0.000 2.152 276 E HA -0.063 4.287 4.350 0.000 0.000 0.192 276 E C 1.957 178.543 176.600 -0.024 0.000 0.983 276 E CA 0.920 57.305 56.400 -0.025 0.000 0.818 276 E CB -0.120 29.568 29.700 -0.020 0.000 0.758 276 E HN 0.391 nan 8.360 nan 0.000 0.467 277 I N 1.271 121.821 120.570 -0.033 0.000 2.439 277 I HA -0.128 4.042 4.170 0.000 0.000 0.251 277 I C 1.714 177.818 176.117 -0.020 0.000 1.139 277 I CA 0.108 61.392 61.300 -0.027 0.000 1.438 277 I CB -0.267 37.711 38.000 -0.037 0.000 1.085 277 I HN 0.246 nan 8.210 nan 0.000 0.427 278 C N 0.000 119.284 119.300 -0.026 0.000 2.653 278 C HA 0.000 4.460 4.460 0.000 0.000 0.325 278 C CA 0.000 59.006 59.018 -0.020 0.000 1.963 278 C CB 0.000 27.725 27.740 -0.025 0.000 2.134 278 C HN 0.000 nan 8.230 nan 0.000 0.568