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 1s9c_1_E DATA FIRST_RESID 12 DATA SEQUENCE GQKLPPFSYA YTELEAIMYA LGVGASIKDP KDLKFIYEGS SDFSCLPTFG DATA SEQUENCE VIIGQKSXXX XXXXXXXXXX XXXXXVLHGE QYLELYKPLP RAGKLKCEAV DATA SEQUENCE VADVLXXXXX XVIIMDVYSY SEKELICHNQ FSLFLXXXXX XXXXXXSDKV DATA SEQUENCE KVAVAIPNRP PDAVLTDTTS LNQAALYRLS GDWNPLHIDP NFASLAGFDK DATA SEQUENCE PILHGLCTFG FSARRVLQQF ADNDVSRFKA VKARFAKPVY PGQTLQTEMW DATA SEQUENCE KEGNRIHFQT KVQETGDIVI SNAYVDLA 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 12 G HA2 0.000 nan 3.960 nan 0.000 0.244 12 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 12 G C 0.000 174.922 174.900 0.036 0.000 0.946 12 G CA 0.000 45.120 45.100 0.033 0.000 0.502 13 Q N 1.247 121.066 119.800 0.032 0.000 2.304 13 Q HA 0.448 4.789 4.340 0.000 0.000 0.260 13 Q C -0.403 175.623 176.000 0.045 0.000 0.965 13 Q CA -0.179 55.644 55.803 0.032 0.000 0.898 13 Q CB 1.262 30.015 28.738 0.025 0.000 1.196 13 Q HN 0.120 nan 8.270 nan 0.000 0.402 14 K N 2.604 123.033 120.400 0.048 0.000 2.451 14 K HA 0.052 4.372 4.320 0.000 0.000 0.280 14 K C -0.440 176.202 176.600 0.069 0.000 1.020 14 K CA -0.273 56.054 56.287 0.067 0.000 1.008 14 K CB 0.272 32.808 32.500 0.060 0.000 0.917 14 K HN 0.409 nan 8.250 nan 0.000 0.478 15 L N 4.843 126.119 121.223 0.090 0.000 2.436 15 L HA 0.179 4.519 4.340 0.000 0.000 0.265 15 L C -2.012 174.925 176.870 0.111 0.000 1.168 15 L CA -1.616 53.276 54.840 0.088 0.000 0.815 15 L CB -0.355 41.758 42.059 0.091 0.000 1.109 15 L HN 0.480 nan 8.230 nan 0.000 0.462 16 P HA 0.057 nan 4.420 nan 0.000 0.262 16 P C -2.411 175.004 177.300 0.191 0.000 1.182 16 P CA -0.662 62.505 63.100 0.111 0.000 0.761 16 P CB -0.332 31.419 31.700 0.085 0.000 0.795 17 P HA 0.170 nan 4.420 nan 0.000 0.275 17 P C -0.963 176.481 177.300 0.241 0.000 1.228 17 P CA 0.120 63.319 63.100 0.165 0.000 0.786 17 P CB 0.447 32.184 31.700 0.062 0.000 0.927 18 F N -0.932 119.061 119.950 0.072 0.000 2.824 18 F HA 0.788 5.315 4.527 0.000 0.000 0.330 18 F C -1.002 174.857 175.800 0.099 0.000 1.175 18 F CA -1.249 56.795 58.000 0.074 0.000 0.974 18 F CB 0.956 39.996 39.000 0.068 0.000 1.430 18 F HN 0.408 nan 8.300 nan 0.000 0.507 19 S N -0.178 115.641 115.700 0.199 0.000 2.540 19 S HA 0.616 5.086 4.470 0.000 0.000 0.275 19 S C -2.152 172.630 174.600 0.304 0.000 1.123 19 S CA -0.605 57.648 58.200 0.089 0.000 0.907 19 S CB 1.678 64.915 63.200 0.061 0.000 1.081 19 S HN 1.004 nan 8.310 nan 0.000 0.476 20 Y N 1.705 122.093 120.300 0.147 0.000 2.331 20 Y HA 0.693 5.243 4.550 0.000 0.000 0.334 20 Y C -0.451 175.571 175.900 0.202 0.000 0.960 20 Y CA -0.505 57.723 58.100 0.213 0.000 1.130 20 Y CB 1.284 39.881 38.460 0.229 0.000 1.164 20 Y HN 1.168 nan 8.280 nan 0.000 0.458 21 A N 6.223 128.838 122.820 -0.341 0.000 2.350 21 A HA 0.808 5.128 4.320 0.000 0.000 0.324 21 A C -1.916 175.454 177.584 -0.357 0.000 1.118 21 A CA -0.488 51.400 52.037 -0.248 0.000 0.783 21 A CB 0.740 19.647 19.000 -0.156 0.000 1.236 21 A HN 0.893 nan 8.150 nan 0.000 0.457 22 Y N -0.996 119.207 120.300 -0.161 0.000 2.670 22 Y HA 0.816 5.366 4.550 0.000 0.000 0.334 22 Y C -0.109 175.811 175.900 0.033 0.000 1.185 22 Y CA -0.417 57.659 58.100 -0.040 0.000 1.053 22 Y CB 0.862 39.480 38.460 0.263 0.000 1.298 22 Y HN 0.882 nan 8.280 nan 0.000 0.459 23 T N -2.556 112.138 114.554 0.234 0.000 2.773 23 T HA 0.378 4.728 4.350 0.000 0.000 0.278 23 T C 0.215 175.043 174.700 0.212 0.000 1.011 23 T CA -0.490 61.681 62.100 0.118 0.000 1.014 23 T CB 1.646 70.534 68.868 0.032 0.000 1.293 23 T HN 0.647 nan 8.240 nan 0.000 0.554 24 E N -0.113 120.137 120.200 0.083 0.000 2.160 24 E HA -0.043 4.307 4.350 0.000 0.000 0.195 24 E C 1.785 178.433 176.600 0.081 0.000 0.991 24 E CA 0.954 57.387 56.400 0.055 0.000 0.810 24 E CB -0.510 29.013 29.700 -0.295 0.000 0.742 24 E HN 0.523 nan 8.360 nan 0.000 0.466 25 L N 1.313 122.569 121.223 0.056 0.000 1.956 25 L HA -0.252 4.088 4.340 0.000 0.000 0.216 25 L C 1.735 178.663 176.870 0.095 0.000 1.073 25 L CA 2.042 56.923 54.840 0.069 0.000 0.762 25 L CB -0.593 41.504 42.059 0.063 0.000 0.889 25 L HN -0.063 nan 8.230 nan 0.000 0.433 26 E N 0.254 120.536 120.200 0.137 0.000 2.130 26 E HA -0.209 4.141 4.350 0.000 0.000 0.196 26 E C 2.140 178.751 176.600 0.018 0.000 0.998 26 E CA 1.552 58.059 56.400 0.177 0.000 0.806 26 E CB -0.736 29.180 29.700 0.361 0.000 0.738 26 E HN 0.681 nan 8.360 nan 0.000 0.459 27 A N 0.583 123.294 122.820 -0.181 0.000 1.855 27 A HA -0.147 4.173 4.320 0.000 0.000 0.215 27 A C 2.288 179.818 177.584 -0.091 0.000 1.191 27 A CA 1.358 53.101 52.037 -0.491 0.000 0.613 27 A CB -0.689 18.118 19.000 -0.322 0.000 0.829 27 A HN 0.208 nan 8.150 nan 0.000 0.442 28 I N -0.978 119.644 120.570 0.087 0.000 2.208 28 I HA -0.320 3.850 4.170 0.000 0.000 0.245 28 I C 2.752 178.916 176.117 0.079 0.000 1.097 28 I CA 1.888 63.270 61.300 0.135 0.000 1.363 28 I CB -0.309 37.795 38.000 0.172 0.000 1.051 28 I HN 0.414 nan 8.210 nan 0.000 0.413 29 M N -0.375 119.271 119.600 0.075 0.000 2.108 29 M HA -0.295 4.185 4.480 0.000 0.000 0.261 29 M C 2.445 178.778 176.300 0.055 0.000 1.066 29 M CA 2.021 57.357 55.300 0.059 0.000 1.107 29 M CB -0.291 32.352 32.600 0.072 0.000 1.356 29 M HN 0.255 nan 8.290 nan 0.000 0.406 30 Y N 0.358 120.639 120.300 -0.030 0.000 2.133 30 Y HA -0.191 4.359 4.550 0.000 0.000 0.287 30 Y C 2.236 178.116 175.900 -0.034 0.000 1.134 30 Y CA 1.830 59.924 58.100 -0.010 0.000 1.133 30 Y CB -0.747 37.772 38.460 0.099 0.000 0.987 30 Y HN 0.257 nan 8.280 nan 0.000 0.502 31 A N 0.663 123.455 122.820 -0.047 0.000 1.892 31 A HA -0.223 4.097 4.320 0.000 0.000 0.218 31 A C 2.370 179.823 177.584 -0.218 0.000 1.188 31 A CA 2.148 54.076 52.037 -0.182 0.000 0.631 31 A CB -1.288 17.684 19.000 -0.047 0.000 0.822 31 A HN 0.587 nan 8.150 nan 0.000 0.447 32 L N -0.956 120.201 121.223 -0.110 0.000 1.994 32 L HA -0.138 4.202 4.340 0.000 0.000 0.208 32 L C 2.798 179.587 176.870 -0.135 0.000 1.071 32 L CA 1.223 56.006 54.840 -0.094 0.000 0.745 32 L CB -0.870 41.172 42.059 -0.028 0.000 0.892 32 L HN 0.510 nan 8.230 nan 0.000 0.431 33 G N -1.349 107.378 108.800 -0.122 0.000 2.535 33 G HA2 -0.157 3.803 3.960 0.000 0.000 0.218 33 G HA3 -0.157 3.803 3.960 0.000 0.000 0.218 33 G C 1.273 176.102 174.900 -0.119 0.000 1.122 33 G CA 0.473 45.538 45.100 -0.058 0.000 0.769 33 G HN 0.251 nan 8.290 nan 0.000 0.549 34 V N -0.434 119.239 119.914 -0.401 0.000 3.376 34 V HA 0.497 4.617 4.120 0.000 0.000 0.313 34 V C 1.643 177.007 176.094 -1.216 0.000 1.393 34 V CA 1.171 63.065 62.300 -0.676 0.000 1.125 34 V CB 0.186 31.499 31.823 -0.851 0.000 1.037 34 V HN 0.643 nan 8.190 nan 0.000 0.440 35 G N 0.300 108.572 108.800 -0.880 0.000 2.391 35 G HA2 -0.126 3.834 3.960 0.000 0.000 0.204 35 G HA3 -0.126 3.834 3.960 0.000 0.000 0.204 35 G C 0.596 175.261 174.900 -0.392 0.000 1.012 35 G CA -0.014 44.549 45.100 -0.895 0.000 0.651 35 G HN 1.206 nan 8.290 nan 0.000 0.494 36 A N 0.302 122.926 122.820 -0.326 0.000 2.587 36 A HA 0.556 4.876 4.320 0.000 0.000 0.235 36 A C 0.694 178.237 177.584 -0.068 0.000 1.044 36 A CA 1.848 53.803 52.037 -0.138 0.000 0.754 36 A CB 0.308 19.271 19.000 -0.061 0.000 0.968 36 A HN 1.910 nan 8.150 nan 0.000 0.509 37 S N 1.146 116.834 115.700 -0.020 0.000 2.540 37 S HA 0.463 4.933 4.470 0.000 0.000 0.275 37 S C 0.566 175.171 174.600 0.008 0.000 1.123 37 S CA -0.180 58.016 58.200 -0.006 0.000 0.907 37 S CB 0.910 64.106 63.200 -0.006 0.000 1.081 37 S HN 1.209 nan 8.310 nan 0.000 0.476 38 I N 2.272 122.846 120.570 0.006 0.000 3.334 38 I HA 0.204 4.374 4.170 0.000 0.000 0.282 38 I C 1.824 177.937 176.117 -0.007 0.000 1.313 38 I CA 0.518 61.818 61.300 -0.000 0.000 1.396 38 I CB -0.198 37.795 38.000 -0.012 0.000 1.054 38 I HN 0.620 nan 8.210 nan 0.000 0.495 39 K N 1.564 121.962 120.400 -0.004 0.000 2.211 39 K HA -0.172 4.148 4.320 0.000 0.000 0.203 39 K C 0.406 177.002 176.600 -0.007 0.000 1.050 39 K CA 1.053 57.337 56.287 -0.006 0.000 0.945 39 K CB 0.053 32.552 32.500 -0.002 0.000 0.732 39 K HN 0.398 nan 8.250 nan 0.000 0.451 40 D N 0.123 120.521 120.400 -0.004 0.000 2.392 40 D HA 0.151 4.791 4.640 0.000 0.000 0.228 40 D C -2.079 174.216 176.300 -0.008 0.000 1.074 40 D CA -2.679 51.318 54.000 -0.005 0.000 0.838 40 D CB 1.847 42.648 40.800 0.001 0.000 1.067 40 D HN -0.136 nan 8.370 nan 0.000 0.511 41 P HA -0.165 nan 4.420 nan 0.000 0.217 41 P C 0.908 178.189 177.300 -0.032 0.000 1.151 41 P CA 1.428 64.515 63.100 -0.022 0.000 0.849 41 P CB 0.276 31.963 31.700 -0.022 0.000 0.787 42 K N -0.934 119.446 120.400 -0.034 0.000 2.280 42 K HA -0.140 4.180 4.320 0.000 0.000 0.202 42 K C 1.132 177.675 176.600 -0.095 0.000 1.047 42 K CA 1.142 57.393 56.287 -0.060 0.000 0.942 42 K CB -0.447 32.032 32.500 -0.035 0.000 0.739 42 K HN 0.166 nan 8.250 nan 0.000 0.457 43 D N 0.630 121.015 120.400 -0.024 0.000 2.347 43 D HA -0.052 4.588 4.640 0.000 0.000 0.213 43 D C 1.458 177.746 176.300 -0.020 0.000 0.985 43 D CA 0.219 54.243 54.000 0.040 0.000 0.879 43 D CB 0.089 40.949 40.800 0.101 0.000 0.919 43 D HN -0.007 nan 8.370 nan 0.000 0.526 44 L N 1.187 122.387 121.223 -0.039 0.000 2.187 44 L HA -0.150 4.191 4.340 0.000 0.000 0.213 44 L C 2.009 178.877 176.870 -0.003 0.000 1.100 44 L CA 1.534 56.388 54.840 0.022 0.000 0.765 44 L CB -0.309 41.770 42.059 0.032 0.000 0.904 44 L HN -0.111 nan 8.230 nan 0.000 0.437 45 K N -1.323 118.931 120.400 -0.243 0.000 2.211 45 K HA -0.197 4.123 4.320 0.000 0.000 0.204 45 K C 1.255 177.507 176.600 -0.580 0.000 1.047 45 K CA 1.708 57.712 56.287 -0.471 0.000 0.935 45 K CB -0.123 31.885 32.500 -0.821 0.000 0.728 45 K HN 0.371 nan 8.250 nan 0.000 0.452 46 F N -0.604 119.285 119.950 -0.101 0.000 2.704 46 F HA 0.262 4.789 4.527 0.000 0.000 0.304 46 F C 1.395 177.201 175.800 0.011 0.000 1.094 46 F CA -0.209 57.674 58.000 -0.194 0.000 1.275 46 F CB 0.367 39.261 39.000 -0.177 0.000 1.073 46 F HN -0.083 nan 8.300 nan 0.000 0.586 47 I N -1.939 118.785 120.570 0.257 0.000 3.790 47 I HA 0.020 4.190 4.170 0.000 0.000 0.305 47 I C -0.367 175.961 176.117 0.352 0.000 1.253 47 I CA 0.240 61.698 61.300 0.263 0.000 1.355 47 I CB 0.410 38.507 38.000 0.160 0.000 1.137 47 I HN -0.115 nan 8.210 nan 0.000 0.435 48 Y N 4.090 124.519 120.300 0.215 0.000 2.356 48 Y HA 0.198 4.748 4.550 0.000 0.000 0.334 48 Y C 1.403 177.368 175.900 0.109 0.000 0.958 48 Y CA -1.859 56.314 58.100 0.122 0.000 1.196 48 Y CB 0.579 39.075 38.460 0.060 0.000 1.137 48 Y HN 0.123 nan 8.280 nan 0.000 0.485 49 E N 2.920 122.879 120.200 -0.402 0.000 2.204 49 E HA -0.136 4.214 4.350 0.000 0.000 0.195 49 E C 1.569 177.642 176.600 -0.878 0.000 0.990 49 E CA 1.346 57.121 56.400 -1.041 0.000 0.821 49 E CB -0.654 28.556 29.700 -0.816 0.000 0.750 49 E HN 0.895 nan 8.360 nan 0.000 0.477 50 G N 1.090 109.035 108.800 -1.425 0.000 2.509 50 G HA2 -0.180 3.780 3.960 0.000 0.000 0.218 50 G HA3 -0.180 3.780 3.960 0.000 0.000 0.218 50 G C 0.873 175.294 174.900 -0.799 0.000 1.124 50 G CA 0.447 44.758 45.100 -1.315 0.000 0.776 50 G HN 0.342 nan 8.290 nan 0.000 0.547 51 S N 0.497 115.812 115.700 -0.643 0.000 2.546 51 S HA 0.154 4.624 4.470 0.000 0.000 0.290 51 S C 2.009 176.580 174.600 -0.049 0.000 1.290 51 S CA 0.489 58.644 58.200 -0.076 0.000 1.069 51 S CB 0.704 63.962 63.200 0.097 0.000 0.846 51 S HN 0.478 nan 8.310 nan 0.000 0.495 52 S N 2.848 118.537 115.700 -0.019 0.000 2.474 52 S HA -0.077 4.393 4.470 0.000 0.000 0.235 52 S C 1.160 175.764 174.600 0.007 0.000 0.997 52 S CA 0.985 59.178 58.200 -0.012 0.000 0.949 52 S CB -0.136 63.059 63.200 -0.007 0.000 0.766 52 S HN 0.783 nan 8.310 nan 0.000 0.517 53 D N 0.252 120.652 120.400 0.000 0.000 2.354 53 D HA 0.182 4.822 4.640 0.000 0.000 0.209 53 D C 0.037 176.310 176.300 -0.046 0.000 1.015 53 D CA -0.797 53.181 54.000 -0.036 0.000 0.867 53 D CB -0.382 40.368 40.800 -0.083 0.000 0.933 53 D HN 0.387 nan 8.370 nan 0.000 0.520 54 F N 1.691 121.566 119.950 -0.125 0.000 2.439 54 F HA -0.104 4.423 4.527 0.000 0.000 0.417 54 F C 0.027 175.792 175.800 -0.058 0.000 0.957 54 F CA 0.640 58.572 58.000 -0.113 0.000 1.146 54 F CB 0.271 39.201 39.000 -0.116 0.000 0.911 54 F HN -0.259 nan 8.300 nan 0.000 0.531 55 S N 4.718 119.894 115.700 -0.872 0.000 2.627 55 S HA 0.482 4.953 4.470 0.000 0.000 0.283 55 S C -1.197 173.038 174.600 -0.610 0.000 1.127 55 S CA -0.890 57.018 58.200 -0.488 0.000 0.863 55 S CB 1.649 64.761 63.200 -0.147 0.000 1.121 55 S HN 0.867 nan 8.310 nan 0.000 0.479 56 C N 2.582 121.720 119.300 -0.269 0.000 2.350 56 C HA 0.613 5.073 4.460 0.000 0.000 0.348 56 C C 0.012 174.907 174.990 -0.158 0.000 1.260 56 C CA -0.786 58.092 59.018 -0.235 0.000 1.966 56 C CB -1.168 26.495 27.740 -0.127 0.000 2.380 56 C HN 0.806 nan 8.230 nan 0.000 0.535 57 L N 7.751 128.844 121.223 -0.218 0.000 2.453 57 L HA 0.196 4.536 4.340 0.000 0.000 0.272 57 L C -1.178 175.545 176.870 -0.246 0.000 1.182 57 L CA -0.911 53.740 54.840 -0.315 0.000 0.858 57 L CB 0.703 42.562 42.059 -0.333 0.000 1.120 57 L HN 0.590 nan 8.230 nan 0.000 0.474 58 P HA -0.213 nan 4.420 nan 0.000 0.215 58 P C 1.400 178.502 177.300 -0.330 0.000 1.163 58 P CA 1.662 64.495 63.100 -0.445 0.000 0.894 58 P CB -0.040 31.032 31.700 -1.046 0.000 0.791 59 T N -4.167 110.177 114.554 -0.351 0.000 3.139 59 T HA -0.153 4.197 4.350 0.000 0.000 0.267 59 T C 1.371 175.961 174.700 -0.183 0.000 1.164 59 T CA 0.261 62.298 62.100 -0.106 0.000 1.075 59 T CB -1.421 67.493 68.868 0.076 0.000 0.904 59 T HN -0.030 nan 8.240 nan 0.000 0.540 60 F N 2.548 122.196 119.950 -0.503 0.000 2.451 60 F HA 0.244 4.771 4.527 0.000 0.000 0.299 60 F C 2.124 177.607 175.800 -0.528 0.000 1.101 60 F CA 0.135 57.622 58.000 -0.855 0.000 1.436 60 F CB -0.722 37.874 39.000 -0.672 0.000 1.074 60 F HN 0.259 nan 8.300 nan 0.000 0.553 61 G N -0.145 108.449 108.800 -0.342 0.000 2.470 61 G HA2 -0.184 3.776 3.960 0.000 0.000 0.220 61 G HA3 -0.184 3.776 3.960 0.000 0.000 0.220 61 G C 1.699 176.412 174.900 -0.311 0.000 1.121 61 G CA 1.040 45.963 45.100 -0.295 0.000 0.766 61 G HN 0.331 nan 8.290 nan 0.000 0.553 62 V N 0.863 120.610 119.914 -0.278 0.000 2.515 62 V HA -0.088 4.032 4.120 0.000 0.000 0.250 62 V C 2.643 178.616 176.094 -0.201 0.000 1.058 62 V CA 1.123 63.320 62.300 -0.172 0.000 1.064 62 V CB -0.237 31.551 31.823 -0.058 0.000 0.675 62 V HN 0.406 nan 8.190 nan 0.000 0.461 63 I N -0.638 119.614 120.570 -0.529 0.000 2.500 63 I HA -0.156 4.014 4.170 0.000 0.000 0.252 63 I C 2.230 177.866 176.117 -0.801 0.000 1.142 63 I CA 1.359 62.258 61.300 -0.668 0.000 1.451 63 I CB -0.110 37.299 38.000 -0.985 0.000 1.093 63 I HN 0.249 nan 8.210 nan 0.000 0.430 64 I N 0.687 120.738 120.570 -0.865 0.000 2.179 64 I HA -0.222 3.949 4.170 0.000 0.000 0.242 64 I C 2.301 178.334 176.117 -0.140 0.000 1.088 64 I CA 1.785 62.712 61.300 -0.622 0.000 1.357 64 I CB -0.563 37.248 38.000 -0.315 0.000 1.051 64 I HN 0.237 nan 8.210 nan 0.000 0.409 65 G N -0.877 107.922 108.800 -0.001 0.000 3.042 65 G HA2 -0.092 3.868 3.960 0.000 0.000 0.212 65 G HA3 -0.092 3.868 3.960 0.000 0.000 0.212 65 G C 1.367 176.386 174.900 0.198 0.000 1.166 65 G CA -0.192 45.063 45.100 0.257 0.000 0.767 65 G HN 0.359 nan 8.290 nan 0.000 0.546 66 Q N 0.231 120.060 119.800 0.048 0.000 2.311 66 Q HA 0.018 4.358 4.340 0.000 0.000 0.203 66 Q C 2.176 178.016 176.000 -0.266 0.000 0.954 66 Q CA 0.401 56.132 55.803 -0.119 0.000 0.885 66 Q CB -0.027 28.691 28.738 -0.033 0.000 0.963 66 Q HN 0.096 nan 8.270 nan 0.000 0.471 67 K N 1.109 121.370 120.400 -0.233 0.000 2.366 67 K HA -0.099 4.221 4.320 0.000 0.000 0.202 67 K C 0.809 177.042 176.600 -0.612 0.000 1.045 67 K CA 1.037 57.115 56.287 -0.348 0.000 0.934 67 K CB -0.255 32.106 32.500 -0.231 0.000 0.746 67 K HN 0.375 nan 8.250 nan 0.000 0.470 88 L N 3.257 124.569 121.223 0.148 0.000 2.370 88 L HA 0.609 4.949 4.340 0.000 0.000 0.266 88 L C -0.419 176.606 176.870 0.257 0.000 1.002 88 L CA -0.656 54.294 54.840 0.183 0.000 0.818 88 L CB 2.508 44.670 42.059 0.172 0.000 1.325 88 L HN 0.803 nan 8.230 nan 0.000 0.418 89 H N 1.431 120.584 119.070 0.138 0.000 2.640 89 H HA 0.239 4.795 4.556 0.000 0.000 0.297 89 H C 0.496 175.989 175.328 0.275 0.000 1.073 89 H CA -0.144 56.018 56.048 0.190 0.000 1.305 89 H CB 1.591 31.429 29.762 0.126 0.000 1.404 89 H HN 0.800 nan 8.280 nan 0.000 0.459 90 G N 3.801 112.887 108.800 0.477 0.000 2.576 90 G HA2 0.033 3.993 3.960 0.000 0.000 0.210 90 G HA3 0.033 3.993 3.960 0.000 0.000 0.210 90 G C -0.062 174.973 174.900 0.225 0.000 1.143 90 G CA 0.031 45.334 45.100 0.338 0.000 0.819 90 G HN 0.602 nan 8.290 nan 0.000 0.534 91 E N -1.432 118.879 120.200 0.185 0.000 2.446 91 E HA 0.591 4.941 4.350 0.000 0.000 0.276 91 E C -1.581 175.002 176.600 -0.028 0.000 0.969 91 E CA -0.777 55.554 56.400 -0.114 0.000 0.800 91 E CB 2.095 31.771 29.700 -0.040 0.000 1.341 91 E HN 0.023 nan 8.360 nan 0.000 0.460 92 Q N 0.867 120.528 119.800 -0.232 0.000 2.377 92 Q HA 0.450 4.790 4.340 0.000 0.000 0.279 92 Q C -2.301 173.609 176.000 -0.151 0.000 1.049 92 Q CA -0.802 54.880 55.803 -0.202 0.000 0.825 92 Q CB 1.725 30.178 28.738 -0.474 0.000 1.401 92 Q HN 0.591 nan 8.270 nan 0.000 0.404 93 Y N 3.356 123.473 120.300 -0.305 0.000 2.433 93 Y HA 0.721 5.271 4.550 0.000 0.000 0.337 93 Y C -2.385 173.342 175.900 -0.289 0.000 1.026 93 Y CA -1.019 56.934 58.100 -0.244 0.000 1.037 93 Y CB 1.555 39.879 38.460 -0.227 0.000 1.245 93 Y HN 0.751 nan 8.280 nan 0.000 0.443 94 L N 5.564 126.341 121.223 -0.743 0.000 2.431 94 L HA 0.625 4.965 4.340 0.000 0.000 0.266 94 L C -1.637 174.864 176.870 -0.615 0.000 0.978 94 L CA -0.386 54.157 54.840 -0.494 0.000 0.822 94 L CB 2.185 44.135 42.059 -0.181 0.000 1.310 94 L HN 0.775 nan 8.230 nan 0.000 0.409 95 E N 4.438 124.465 120.200 -0.289 0.000 2.256 95 E HA 0.514 4.864 4.350 0.000 0.000 0.268 95 E C -1.777 174.852 176.600 0.049 0.000 0.877 95 E CA -0.662 55.657 56.400 -0.135 0.000 0.757 95 E CB 1.561 31.280 29.700 0.032 0.000 1.183 95 E HN 0.722 nan 8.360 nan 0.000 0.418 96 L N 5.501 126.736 121.223 0.021 0.000 2.283 96 L HA 0.295 4.635 4.340 0.000 0.000 0.281 96 L C -0.021 176.900 176.870 0.084 0.000 1.033 96 L CA -0.594 54.316 54.840 0.116 0.000 0.848 96 L CB 0.400 42.525 42.059 0.109 0.000 1.226 96 L HN 0.730 nan 8.230 nan 0.000 0.429 97 Y N 1.334 121.686 120.300 0.087 0.000 2.439 97 Y HA 0.046 4.596 4.550 0.000 0.000 0.292 97 Y C 0.724 176.671 175.900 0.079 0.000 1.130 97 Y CA 0.573 58.726 58.100 0.089 0.000 1.254 97 Y CB 0.082 38.596 38.460 0.091 0.000 1.000 97 Y HN 0.403 nan 8.280 nan 0.000 0.554 98 K N -0.794 119.742 120.400 0.226 0.000 2.542 98 K HA 0.299 4.619 4.320 0.000 0.000 0.259 98 K C -2.989 173.692 176.600 0.134 0.000 0.932 98 K CA -2.105 54.276 56.287 0.157 0.000 0.820 98 K CB 2.206 34.797 32.500 0.151 0.000 1.345 98 K HN -0.323 nan 8.250 nan 0.000 0.432 99 P HA -0.038 nan 4.420 nan 0.000 0.261 99 P C -0.640 176.731 177.300 0.118 0.000 1.173 99 P CA 0.164 63.324 63.100 0.100 0.000 0.760 99 P CB 0.382 32.133 31.700 0.085 0.000 0.783 100 L N 5.967 127.262 121.223 0.121 0.000 2.455 100 L HA 0.188 4.528 4.340 0.000 0.000 0.272 100 L C -1.361 175.628 176.870 0.198 0.000 1.174 100 L CA -1.687 53.263 54.840 0.182 0.000 0.869 100 L CB -0.234 41.936 42.059 0.186 0.000 1.130 100 L HN 0.297 nan 8.230 nan 0.000 0.474 101 P HA 0.038 nan 4.420 nan 0.000 0.272 101 P C -0.003 177.472 177.300 0.291 0.000 1.223 101 P CA -0.550 62.677 63.100 0.210 0.000 0.784 101 P CB 0.480 32.269 31.700 0.149 0.000 0.923 102 R N 0.978 121.625 120.500 0.245 0.000 2.357 102 R HA 0.302 4.642 4.340 0.000 0.000 0.202 102 R C 0.290 176.779 176.300 0.315 0.000 1.047 102 R CA 0.334 56.652 56.100 0.363 0.000 1.034 102 R CB -0.262 30.268 30.300 0.382 0.000 0.875 102 R HN 0.514 nan 8.270 nan 0.000 0.473 103 A N -1.057 121.858 122.820 0.158 0.000 2.489 103 A HA 0.586 4.906 4.320 0.000 0.000 0.293 103 A C -0.570 176.756 177.584 -0.429 0.000 1.004 103 A CA -0.425 51.507 52.037 -0.176 0.000 0.626 103 A CB 0.660 19.613 19.000 -0.079 0.000 1.345 103 A HN 0.524 nan 8.150 nan 0.000 0.447 104 G N -0.338 108.060 108.800 -0.670 0.000 2.368 104 G HA2 0.510 4.470 3.960 0.000 0.000 0.302 104 G HA3 0.510 4.470 3.960 0.000 0.000 0.302 104 G C -1.673 172.990 174.900 -0.394 0.000 1.329 104 G CA -0.482 44.368 45.100 -0.416 0.000 0.935 104 G HN 0.817 nan 8.290 nan 0.000 0.590 105 K N -0.620 119.679 120.400 -0.167 0.000 2.259 105 K HA 0.833 5.153 4.320 0.000 0.000 0.252 105 K C -0.704 175.905 176.600 0.015 0.000 0.936 105 K CA -0.623 55.621 56.287 -0.072 0.000 0.810 105 K CB 2.240 34.709 32.500 -0.052 0.000 1.143 105 K HN 0.430 nan 8.250 nan 0.000 0.427 106 L N 1.515 122.783 121.223 0.075 0.000 2.434 106 L HA 0.488 4.828 4.340 0.000 0.000 0.260 106 L C -0.919 175.984 176.870 0.056 0.000 0.983 106 L CA -0.933 53.967 54.840 0.099 0.000 0.820 106 L CB 2.250 44.411 42.059 0.169 0.000 1.361 106 L HN 0.471 nan 8.230 nan 0.000 0.410 107 K N 1.446 121.876 120.400 0.051 0.000 2.213 107 K HA 0.633 4.953 4.320 0.000 0.000 0.270 107 K C -1.468 175.105 176.600 -0.044 0.000 1.002 107 K CA -0.361 55.920 56.287 -0.010 0.000 0.868 107 K CB 1.304 33.820 32.500 0.027 0.000 1.093 107 K HN 0.650 nan 8.250 nan 0.000 0.454 108 C N 3.229 122.314 119.300 -0.358 0.000 2.493 108 C HA 0.496 4.956 4.460 0.000 0.000 0.326 108 C C -0.837 173.959 174.990 -0.322 0.000 1.200 108 C CA -0.765 57.966 59.018 -0.480 0.000 1.739 108 C CB 0.942 27.963 27.740 -1.198 0.000 2.300 108 C HN 0.824 nan 8.230 nan 0.000 0.500 109 E N 0.967 121.178 120.200 0.017 0.000 2.241 109 E HA 0.580 4.930 4.350 0.000 0.000 0.263 109 E C -0.632 176.123 176.600 0.260 0.000 0.882 109 E CA -0.168 56.326 56.400 0.156 0.000 0.769 109 E CB 1.925 31.747 29.700 0.204 0.000 1.185 109 E HN 0.824 nan 8.360 nan 0.000 0.415 110 A N 2.284 125.265 122.820 0.270 0.000 2.239 110 A HA 0.828 5.148 4.320 0.000 0.000 0.303 110 A C -0.557 177.151 177.584 0.206 0.000 1.114 110 A CA -0.510 51.679 52.037 0.254 0.000 0.871 110 A CB 1.066 20.200 19.000 0.224 0.000 1.201 110 A HN 0.376 nan 8.150 nan 0.000 0.506 111 V N 0.065 120.088 119.914 0.181 0.000 2.839 111 V HA 0.097 4.217 4.120 0.000 0.000 0.284 111 V C -0.643 175.525 176.094 0.123 0.000 1.397 111 V CA -0.571 61.817 62.300 0.147 0.000 0.938 111 V CB 1.767 33.696 31.823 0.177 0.000 1.112 111 V HN 0.707 nan 8.190 nan 0.000 0.443 112 V N 5.001 124.966 119.914 0.085 0.000 2.070 112 V HA 0.071 4.191 4.120 0.000 0.000 0.239 112 V C 1.844 177.980 176.094 0.070 0.000 1.472 112 V CA 1.009 63.349 62.300 0.067 0.000 1.453 112 V CB 0.047 31.896 31.823 0.044 0.000 1.503 112 V HN 1.124 nan 8.190 nan 0.000 0.501 113 A N 2.034 124.910 122.820 0.093 0.000 2.009 113 A HA -0.170 4.150 4.320 0.000 0.000 0.222 113 A C 1.083 178.702 177.584 0.059 0.000 1.175 113 A CA 2.089 54.179 52.037 0.089 0.000 0.651 113 A CB -0.107 18.962 19.000 0.114 0.000 0.815 113 A HN 0.724 nan 8.150 nan 0.000 0.459 114 D N -4.402 116.027 120.400 0.047 0.000 2.913 114 D HA 0.414 5.054 4.640 0.000 0.000 0.293 114 D C -1.751 174.556 176.300 0.013 0.000 1.238 114 D CA -0.060 53.956 54.000 0.027 0.000 0.738 114 D CB 1.063 41.877 40.800 0.024 0.000 1.254 114 D HN 0.063 nan 8.370 nan 0.000 0.429 115 V N 0.709 120.621 119.914 -0.004 0.000 3.130 115 V HA 0.782 4.902 4.120 0.000 0.000 0.310 115 V C -0.178 175.891 176.094 -0.042 0.000 1.158 115 V CA -0.565 61.720 62.300 -0.025 0.000 1.029 115 V CB 2.453 34.262 31.823 -0.023 0.000 1.057 115 V HN 0.577 nan 8.190 nan 0.000 0.436 124 I N 2.562 123.118 120.570 -0.023 0.000 2.577 124 I HA 0.156 4.326 4.170 0.000 0.000 0.299 124 I C 0.359 176.503 176.117 0.044 0.000 1.157 124 I CA 0.634 61.940 61.300 0.010 0.000 1.418 124 I CB -0.036 37.974 38.000 0.016 0.000 1.467 124 I HN 0.301 nan 8.210 nan 0.000 0.624 125 I N 6.742 127.338 120.570 0.044 0.000 2.581 125 I HA 0.310 4.480 4.170 0.000 0.000 0.288 125 I C 0.166 176.339 176.117 0.094 0.000 1.047 125 I CA -0.003 61.343 61.300 0.076 0.000 1.374 125 I CB 1.240 39.275 38.000 0.059 0.000 1.423 125 I HN 0.600 nan 8.210 nan 0.000 0.549 126 M N 5.390 125.073 119.600 0.137 0.000 2.265 126 M HA 0.288 4.768 4.480 0.000 0.000 0.262 126 M C -2.092 174.342 176.300 0.223 0.000 1.026 126 M CA -0.579 54.815 55.300 0.155 0.000 0.987 126 M CB 1.488 34.156 32.600 0.114 0.000 1.937 126 M HN 0.428 nan 8.290 nan 0.000 0.481 127 D N 3.032 123.562 120.400 0.217 0.000 2.210 127 D HA 0.527 5.167 4.640 0.000 0.000 0.249 127 D C -1.024 175.398 176.300 0.204 0.000 1.062 127 D CA 0.073 54.212 54.000 0.232 0.000 0.891 127 D CB 2.687 43.645 40.800 0.263 0.000 1.186 127 D HN 0.445 nan 8.370 nan 0.000 0.432 128 V N 3.196 123.177 119.914 0.111 0.000 2.612 128 V HA 0.361 4.481 4.120 0.000 0.000 0.301 128 V C -1.924 174.147 176.094 -0.039 0.000 1.059 128 V CA -0.572 61.824 62.300 0.160 0.000 0.886 128 V CB 0.848 32.842 31.823 0.284 0.000 1.007 128 V HN 0.360 nan 8.190 nan 0.000 0.426 129 Y N 3.561 123.909 120.300 0.079 0.000 2.342 129 Y HA 0.736 5.286 4.550 0.000 0.000 0.334 129 Y C 0.761 176.494 175.900 -0.278 0.000 1.067 129 Y CA -0.518 57.492 58.100 -0.151 0.000 1.128 129 Y CB 2.259 40.540 38.460 -0.297 0.000 1.200 129 Y HN 0.654 nan 8.280 nan 0.000 0.464 130 S N 3.217 118.762 115.700 -0.258 0.000 2.498 130 S HA 0.587 5.057 4.470 0.000 0.000 0.317 130 S C -1.325 173.081 174.600 -0.323 0.000 1.090 130 S CA -0.824 57.262 58.200 -0.190 0.000 1.089 130 S CB 0.268 63.440 63.200 -0.048 0.000 0.997 130 S HN 0.436 nan 8.310 nan 0.000 0.470 131 Y N 0.658 120.969 120.300 0.018 0.000 2.602 131 Y HA 0.708 5.258 4.550 0.000 0.000 0.330 131 Y C 0.646 176.559 175.900 0.022 0.000 1.114 131 Y CA -1.224 56.884 58.100 0.014 0.000 1.182 131 Y CB 1.412 39.864 38.460 -0.013 0.000 1.305 131 Y HN 0.538 nan 8.280 nan 0.000 0.502 132 S N 0.910 116.730 115.700 0.199 0.000 2.664 132 S HA 0.448 4.918 4.470 0.000 0.000 0.262 132 S C -1.154 173.501 174.600 0.090 0.000 1.229 132 S CA -0.649 57.622 58.200 0.118 0.000 1.151 132 S CB -0.382 62.877 63.200 0.098 0.000 1.054 132 S HN 0.706 nan 8.310 nan 0.000 0.483 133 E N 2.995 123.231 120.200 0.061 0.000 2.320 133 E HA -0.194 4.156 4.350 0.000 0.000 0.234 133 E C -0.026 176.588 176.600 0.023 0.000 1.183 133 E CA 1.043 57.460 56.400 0.029 0.000 0.713 133 E CB -1.733 27.981 29.700 0.023 0.000 1.226 133 E HN 0.889 nan 8.360 nan 0.000 0.382 134 K N -1.922 118.487 120.400 0.015 0.000 3.339 134 K HA -0.267 4.053 4.320 0.000 0.000 0.299 134 K C -0.084 176.548 176.600 0.053 0.000 1.270 134 K CA 1.233 57.499 56.287 -0.034 0.000 0.875 134 K CB -0.889 31.575 32.500 -0.060 0.000 1.298 134 K HN 0.557 nan 8.250 nan 0.000 0.485 135 E N 1.586 121.877 120.200 0.151 0.000 2.185 135 E HA 0.269 4.619 4.350 0.000 0.000 0.261 135 E C -0.933 175.806 176.600 0.231 0.000 0.879 135 E CA -0.881 55.619 56.400 0.166 0.000 0.756 135 E CB 1.016 30.781 29.700 0.107 0.000 1.152 135 E HN 0.169 nan 8.360 nan 0.000 0.416 136 L N 6.011 127.358 121.223 0.207 0.000 2.462 136 L HA 0.163 4.503 4.340 0.000 0.000 0.272 136 L C 0.040 176.866 176.870 -0.073 0.000 1.166 136 L CA 0.782 55.568 54.840 -0.091 0.000 0.880 136 L CB 0.396 42.290 42.059 -0.275 0.000 1.142 136 L HN 0.816 nan 8.230 nan 0.000 0.473 137 I N 3.395 123.912 120.570 -0.089 0.000 3.136 137 I HA 0.080 4.250 4.170 0.000 0.000 0.262 137 I C 0.361 176.569 176.117 0.151 0.000 1.132 137 I CA 0.537 61.878 61.300 0.068 0.000 1.450 137 I CB 0.405 38.459 38.000 0.090 0.000 1.315 137 I HN 0.743 nan 8.210 nan 0.000 0.460 138 C N -1.398 117.943 119.300 0.070 0.000 3.090 138 C HA 0.566 5.026 4.460 0.000 0.000 0.305 138 C C -0.531 174.543 174.990 0.140 0.000 1.292 138 C CA -0.704 58.425 59.018 0.186 0.000 1.482 138 C CB 1.369 29.169 27.740 0.099 0.000 1.897 138 C HN 0.414 nan 8.230 nan 0.000 0.469 139 H N 1.888 121.028 119.070 0.116 0.000 2.689 139 H HA 0.516 5.072 4.556 0.000 0.000 0.346 139 H C -1.291 174.019 175.328 -0.030 0.000 1.037 139 H CA -0.307 55.709 56.048 -0.054 0.000 1.234 139 H CB 1.133 30.968 29.762 0.123 0.000 1.572 139 H HN 0.796 nan 8.280 nan 0.000 0.524 140 N N 3.787 122.401 118.700 -0.144 0.000 2.361 140 N HA 0.099 4.839 4.740 0.000 0.000 0.302 140 N C -1.166 174.206 175.510 -0.230 0.000 1.074 140 N CA -0.496 52.397 53.050 -0.260 0.000 0.850 140 N CB 2.631 41.054 38.487 -0.107 0.000 1.228 140 N HN 0.651 nan 8.380 nan 0.000 0.491 141 Q N 2.691 122.331 119.800 -0.267 0.000 2.464 141 Q HA 0.295 4.635 4.340 0.000 0.000 0.256 141 Q C -1.402 174.564 176.000 -0.056 0.000 1.020 141 Q CA -0.551 55.219 55.803 -0.056 0.000 0.716 141 Q CB 0.447 29.135 28.738 -0.082 0.000 1.230 141 Q HN 0.394 nan 8.270 nan 0.000 0.494 142 F N 1.068 121.029 119.950 0.019 0.000 2.438 142 F HA 0.220 4.747 4.527 0.000 0.000 0.356 142 F C 0.828 176.661 175.800 0.054 0.000 1.099 142 F CA -0.203 57.804 58.000 0.012 0.000 1.185 142 F CB 1.602 40.515 39.000 -0.145 0.000 1.115 142 F HN 0.244 nan 8.300 nan 0.000 0.526 143 S N 5.572 121.451 115.700 0.298 0.000 2.420 143 S HA 0.571 5.041 4.470 0.000 0.000 0.313 143 S C -0.750 174.035 174.600 0.309 0.000 1.079 143 S CA -0.725 57.623 58.200 0.246 0.000 1.104 143 S CB -0.129 63.193 63.200 0.203 0.000 0.969 143 S HN 0.558 nan 8.310 nan 0.000 0.471 144 L N 5.912 127.262 121.223 0.211 0.000 2.297 144 L HA 0.478 4.818 4.340 0.000 0.000 0.277 144 L C -0.273 176.715 176.870 0.197 0.000 1.040 144 L CA -0.724 54.240 54.840 0.207 0.000 0.867 144 L CB 0.343 42.469 42.059 0.111 0.000 1.244 144 L HN 0.577 nan 8.230 nan 0.000 0.433 145 F N 4.485 124.507 119.950 0.120 0.000 2.471 145 F HA 0.551 5.078 4.527 0.000 0.000 0.353 145 F C -0.013 175.830 175.800 0.070 0.000 1.113 145 F CA 0.330 58.383 58.000 0.088 0.000 1.262 145 F CB 0.628 39.682 39.000 0.090 0.000 1.146 145 F HN 0.386 nan 8.300 nan 0.000 0.578 159 D N 2.597 123.003 120.400 0.009 0.000 2.369 159 D HA 0.130 4.770 4.640 0.000 0.000 0.211 159 D C 0.320 176.629 176.300 0.014 0.000 1.077 159 D CA -0.195 53.811 54.000 0.010 0.000 0.842 159 D CB 0.183 40.989 40.800 0.010 0.000 0.947 159 D HN 0.484 nan 8.370 nan 0.000 0.509 160 K N 0.818 121.231 120.400 0.020 0.000 2.570 160 K HA 0.231 4.551 4.320 0.000 0.000 0.210 160 K C -0.451 176.165 176.600 0.027 0.000 1.048 160 K CA -0.169 56.138 56.287 0.034 0.000 1.167 160 K CB 1.464 33.992 32.500 0.047 0.000 0.892 160 K HN 0.012 nan 8.250 nan 0.000 0.480 161 V N 1.342 121.259 119.914 0.005 0.000 2.495 161 V HA 0.246 4.366 4.120 0.000 0.000 0.298 161 V C -0.102 175.960 176.094 -0.054 0.000 1.031 161 V CA -1.221 61.072 62.300 -0.013 0.000 0.871 161 V CB 1.816 33.641 31.823 0.003 0.000 0.988 161 V HN 0.035 nan 8.190 nan 0.000 0.432 162 K N 3.594 123.922 120.400 -0.120 0.000 2.219 162 K HA 0.355 4.675 4.320 0.000 0.000 0.280 162 K C -0.340 176.228 176.600 -0.053 0.000 1.104 162 K CA -0.194 55.975 56.287 -0.197 0.000 0.925 162 K CB 1.208 33.357 32.500 -0.586 0.000 1.261 162 K HN 0.537 nan 8.250 nan 0.000 0.445 163 V N 2.316 122.229 119.914 -0.002 0.000 2.872 163 V HA 0.023 4.143 4.120 0.000 0.000 0.307 163 V C 1.125 177.275 176.094 0.093 0.000 1.072 163 V CA -0.429 61.892 62.300 0.036 0.000 1.148 163 V CB 0.597 32.435 31.823 0.026 0.000 0.954 163 V HN 0.746 nan 8.190 nan 0.000 0.490 164 A N 4.499 127.357 122.820 0.063 0.000 2.296 164 A HA 0.701 5.021 4.320 0.000 0.000 0.264 164 A C -0.334 177.302 177.584 0.087 0.000 1.097 164 A CA -0.388 51.690 52.037 0.069 0.000 0.811 164 A CB 0.669 19.667 19.000 -0.005 0.000 1.072 164 A HN 0.783 nan 8.150 nan 0.000 0.495 165 V N -0.100 119.876 119.914 0.103 0.000 2.760 165 V HA 0.596 4.716 4.120 0.000 0.000 0.309 165 V C 0.489 176.592 176.094 0.015 0.000 1.077 165 V CA -0.442 61.896 62.300 0.064 0.000 0.910 165 V CB 1.362 33.230 31.823 0.074 0.000 1.008 165 V HN 1.307 nan 8.190 nan 0.000 0.424 166 A N 4.912 127.705 122.820 -0.046 0.000 2.445 166 A HA 0.641 4.961 4.320 0.000 0.000 0.242 166 A C 0.141 177.593 177.584 -0.220 0.000 1.075 166 A CA -0.206 51.757 52.037 -0.123 0.000 0.777 166 A CB 0.089 19.011 19.000 -0.131 0.000 1.013 166 A HN 1.058 nan 8.150 nan 0.000 0.493 167 I N -0.151 120.209 120.570 -0.350 0.000 2.720 167 I HA 0.482 4.652 4.170 0.000 0.000 0.287 167 I C -2.406 173.242 176.117 -0.782 0.000 1.090 167 I CA -2.027 58.861 61.300 -0.687 0.000 1.384 167 I CB 0.307 37.725 38.000 -0.969 0.000 1.420 167 I HN 0.297 nan 8.210 nan 0.000 0.575 168 P HA 0.005 nan 4.420 nan 0.000 0.266 168 P C -0.683 176.306 177.300 -0.518 0.000 1.195 168 P CA 0.035 62.707 63.100 -0.714 0.000 0.768 168 P CB 0.268 31.560 31.700 -0.680 0.000 0.838 169 N N 3.901 122.442 118.700 -0.265 0.000 3.124 169 N HA 0.080 4.820 4.740 0.000 0.000 0.284 169 N C -0.465 175.026 175.510 -0.030 0.000 1.209 169 N CA -0.187 52.782 53.050 -0.134 0.000 1.149 169 N CB -0.697 37.728 38.487 -0.103 0.000 1.434 169 N HN 0.403 nan 8.380 nan 0.000 0.529 170 R N 0.008 120.548 120.500 0.067 0.000 2.753 170 R HA 0.433 4.773 4.340 0.000 0.000 0.272 170 R C -3.188 173.320 176.300 0.347 0.000 1.034 170 R CA -1.190 55.008 56.100 0.163 0.000 0.869 170 R CB 0.414 30.799 30.300 0.141 0.000 1.264 170 R HN -0.021 nan 8.270 nan 0.000 0.481 171 P HA 0.121 nan 4.420 nan 0.000 0.266 171 P C -2.395 174.972 177.300 0.110 0.000 1.195 171 P CA -0.849 62.360 63.100 0.182 0.000 0.768 171 P CB -0.195 31.549 31.700 0.074 0.000 0.838 172 P HA -0.005 nan 4.420 nan 0.000 0.266 172 P C 0.632 177.640 177.300 -0.486 0.000 1.193 172 P CA 0.396 62.894 63.100 -1.003 0.000 0.770 172 P CB 0.312 31.437 31.700 -0.957 0.000 0.836 173 D N 0.496 120.629 120.400 -0.445 0.000 2.234 173 D HA 0.108 4.748 4.640 0.000 0.000 0.205 173 D C 0.572 176.836 176.300 -0.060 0.000 0.962 173 D CA 1.160 55.095 54.000 -0.109 0.000 0.855 173 D CB 0.272 41.103 40.800 0.051 0.000 0.951 173 D HN 0.430 nan 8.370 nan 0.000 0.500 174 A N -0.258 122.494 122.820 -0.113 0.000 2.605 174 A HA 0.519 4.839 4.320 0.000 0.000 0.294 174 A C -1.712 175.806 177.584 -0.110 0.000 1.062 174 A CA -0.605 51.391 52.037 -0.067 0.000 0.682 174 A CB 1.915 20.915 19.000 0.000 0.000 1.278 174 A HN -0.017 nan 8.150 nan 0.000 0.410 175 V N 2.556 122.419 119.914 -0.087 0.000 2.655 175 V HA 0.707 4.827 4.120 0.000 0.000 0.301 175 V C -1.695 174.375 176.094 -0.041 0.000 1.082 175 V CA -0.481 61.776 62.300 -0.071 0.000 0.899 175 V CB 1.167 32.937 31.823 -0.089 0.000 1.014 175 V HN 0.886 nan 8.190 nan 0.000 0.429 176 L N 5.835 127.044 121.223 -0.023 0.000 2.334 176 L HA 0.791 5.131 4.340 0.000 0.000 0.276 176 L C 0.479 177.348 176.870 -0.002 0.000 1.014 176 L CA -0.532 54.297 54.840 -0.017 0.000 0.815 176 L CB 2.265 44.312 42.059 -0.020 0.000 1.268 176 L HN 0.819 nan 8.230 nan 0.000 0.428 177 T N -2.019 112.535 114.554 -0.000 0.000 2.925 177 T HA 0.632 4.983 4.350 0.000 0.000 0.285 177 T C -0.817 173.895 174.700 0.020 0.000 1.021 177 T CA -0.770 61.332 62.100 0.004 0.000 1.042 177 T CB 2.023 70.889 68.868 -0.003 0.000 1.037 177 T HN 0.503 nan 8.240 nan 0.000 0.481 178 D N 0.630 121.038 120.400 0.013 0.000 2.896 178 D HA 0.440 5.081 4.640 0.000 0.000 0.241 178 D C -0.990 175.294 176.300 -0.027 0.000 1.188 178 D CA -0.429 53.599 54.000 0.047 0.000 0.879 178 D CB 1.911 42.811 40.800 0.167 0.000 1.553 178 D HN 0.555 nan 8.370 nan 0.000 0.515 179 T N 1.893 116.455 114.554 0.013 0.000 2.733 179 T HA 0.354 4.704 4.350 0.000 0.000 0.294 179 T C 0.146 174.830 174.700 -0.026 0.000 0.956 179 T CA -0.395 61.694 62.100 -0.018 0.000 0.987 179 T CB 0.875 69.748 68.868 0.008 0.000 0.920 179 T HN 0.183 nan 8.240 nan 0.000 0.470 180 T N 2.973 117.459 114.554 -0.113 0.000 2.899 180 T HA 0.282 4.632 4.350 0.000 0.000 0.295 180 T C 0.695 175.385 174.700 -0.016 0.000 1.033 180 T CA -0.290 61.740 62.100 -0.117 0.000 1.084 180 T CB 1.016 69.759 68.868 -0.209 0.000 0.979 180 T HN 0.565 nan 8.240 nan 0.000 0.532 181 S N 1.002 116.718 115.700 0.027 0.000 2.610 181 S HA 0.238 4.708 4.470 0.000 0.000 0.273 181 S C 1.215 175.833 174.600 0.030 0.000 1.274 181 S CA -0.836 57.386 58.200 0.036 0.000 1.023 181 S CB 0.449 63.682 63.200 0.055 0.000 0.962 181 S HN 0.535 nan 8.310 nan 0.000 0.523 182 L N 3.454 124.696 121.223 0.032 0.000 2.353 182 L HA 0.120 4.460 4.340 0.000 0.000 0.220 182 L C 1.462 178.359 176.870 0.046 0.000 1.133 182 L CA 1.571 56.433 54.840 0.037 0.000 0.798 182 L CB -0.583 41.496 42.059 0.033 0.000 0.922 182 L HN 0.666 nan 8.230 nan 0.000 0.445 183 N N -1.647 117.081 118.700 0.048 0.000 2.204 183 N HA -0.022 4.718 4.740 0.000 0.000 0.219 183 N C 1.223 176.770 175.510 0.061 0.000 1.151 183 N CA -0.047 53.035 53.050 0.055 0.000 0.867 183 N CB 0.772 39.288 38.487 0.049 0.000 1.043 183 N HN 0.259 nan 8.380 nan 0.000 0.516 184 Q N 1.868 121.704 119.800 0.061 0.000 2.096 184 Q HA -0.091 4.249 4.340 0.000 0.000 0.208 184 Q C 1.972 178.023 176.000 0.086 0.000 0.993 184 Q CA 2.208 58.056 55.803 0.074 0.000 0.862 184 Q CB -0.276 28.495 28.738 0.055 0.000 0.915 184 Q HN 0.402 nan 8.270 nan 0.000 0.416 185 A N -0.155 122.726 122.820 0.101 0.000 1.898 185 A HA -0.032 4.288 4.320 0.000 0.000 0.216 185 A C 2.255 179.937 177.584 0.163 0.000 1.181 185 A CA 1.791 53.942 52.037 0.190 0.000 0.620 185 A CB -1.122 17.996 19.000 0.197 0.000 0.819 185 A HN 0.492 nan 8.150 nan 0.000 0.442 186 A N -0.860 122.025 122.820 0.108 0.000 2.024 186 A HA -0.020 4.300 4.320 0.000 0.000 0.220 186 A C 2.100 179.700 177.584 0.027 0.000 1.164 186 A CA 1.808 53.892 52.037 0.078 0.000 0.643 186 A CB -0.423 18.620 19.000 0.073 0.000 0.806 186 A HN 0.650 nan 8.150 nan 0.000 0.451 187 L N -2.572 118.664 121.223 0.023 0.000 2.145 187 L HA 0.106 4.446 4.340 0.000 0.000 0.201 187 L C 2.207 179.030 176.870 -0.079 0.000 1.075 187 L CA 1.722 56.553 54.840 -0.013 0.000 0.773 187 L CB -0.824 41.243 42.059 0.013 0.000 0.936 187 L HN 0.437 nan 8.230 nan 0.000 0.451 188 Y N 1.553 121.729 120.300 -0.206 0.000 2.256 188 Y HA -0.262 4.288 4.550 0.000 0.000 0.288 188 Y C 2.639 178.241 175.900 -0.497 0.000 1.155 188 Y CA 2.171 60.062 58.100 -0.347 0.000 1.203 188 Y CB -0.230 37.966 38.460 -0.439 0.000 0.980 188 Y HN 0.341 nan 8.280 nan 0.000 0.530 189 R N 0.062 120.274 120.500 -0.481 0.000 2.152 189 R HA -0.136 4.204 4.340 0.000 0.000 0.232 189 R C 1.725 177.459 176.300 -0.943 0.000 1.117 189 R CA 1.739 57.477 56.100 -0.604 0.000 0.981 189 R CB -1.142 29.031 30.300 -0.212 0.000 0.870 189 R HN 0.401 nan 8.270 nan 0.000 0.451 190 L N 1.178 122.000 121.223 -0.669 0.000 2.549 190 L HA -0.031 4.309 4.340 0.000 0.000 0.230 190 L C 1.333 177.951 176.870 -0.419 0.000 1.162 190 L CA 0.680 55.181 54.840 -0.565 0.000 0.834 190 L CB -0.181 41.763 42.059 -0.191 0.000 0.947 190 L HN 0.218 nan 8.230 nan 0.000 0.452 191 S N -0.729 114.662 115.700 -0.516 0.000 2.634 191 S HA 0.280 4.750 4.470 0.000 0.000 0.221 191 S C 1.300 175.711 174.600 -0.315 0.000 0.952 191 S CA 0.628 58.631 58.200 -0.328 0.000 0.930 191 S CB 0.514 63.487 63.200 -0.379 0.000 0.780 191 S HN 0.702 nan 8.310 nan 0.000 0.498 192 G N 1.513 110.043 108.800 -0.450 0.000 3.180 192 G HA2 -0.172 3.788 3.960 0.000 0.000 0.197 192 G HA3 -0.172 3.788 3.960 0.000 0.000 0.197 192 G C -0.209 174.520 174.900 -0.284 0.000 1.149 192 G CA -0.312 44.653 45.100 -0.225 0.000 0.847 192 G HN 0.441 nan 8.290 nan 0.000 0.469 193 D N 0.900 121.116 120.400 -0.307 0.000 2.383 193 D HA 0.328 4.968 4.640 0.000 0.000 0.245 193 D C 0.330 176.595 176.300 -0.059 0.000 1.263 193 D CA -0.526 53.447 54.000 -0.046 0.000 0.936 193 D CB -0.070 40.824 40.800 0.156 0.000 1.053 193 D HN 0.412 nan 8.370 nan 0.000 0.507 194 W N 2.366 123.720 121.300 0.089 0.000 3.388 194 W HA 0.139 4.800 4.660 0.000 0.000 0.324 194 W C 1.072 177.597 176.519 0.010 0.000 1.250 194 W CA -0.881 56.503 57.345 0.066 0.000 1.809 194 W CB -0.499 28.968 29.460 0.011 0.000 1.083 194 W HN 0.270 nan 8.180 nan 0.000 0.685 195 N N 2.383 121.188 118.700 0.175 0.000 2.301 195 N HA -0.092 4.648 4.740 0.000 0.000 0.267 195 N C -1.491 173.878 175.510 -0.235 0.000 1.304 195 N CA -0.262 52.756 53.050 -0.054 0.000 0.851 195 N CB 1.182 39.634 38.487 -0.058 0.000 1.070 195 N HN -0.046 nan 8.380 nan 0.000 0.483 196 P HA -0.131 nan 4.420 nan 0.000 0.223 196 P C 1.482 178.488 177.300 -0.489 0.000 1.144 196 P CA 0.391 63.110 63.100 -0.634 0.000 0.783 196 P CB 0.203 31.175 31.700 -1.213 0.000 0.771 197 L N -0.612 120.298 121.223 -0.521 0.000 2.187 197 L HA -0.176 4.164 4.340 0.000 0.000 0.213 197 L C 1.557 178.177 176.870 -0.416 0.000 1.100 197 L CA 2.019 56.742 54.840 -0.195 0.000 0.765 197 L CB -1.103 40.786 42.059 -0.283 0.000 0.904 197 L HN 0.170 nan 8.230 nan 0.000 0.437 198 H N -1.907 117.052 119.070 -0.185 0.000 2.529 198 H HA 0.257 4.813 4.556 0.000 0.000 0.277 198 H C 1.553 176.843 175.328 -0.063 0.000 1.004 198 H CA 0.920 56.836 56.048 -0.220 0.000 1.167 198 H CB 1.006 30.468 29.762 -0.499 0.000 1.445 198 H HN 0.479 nan 8.280 nan 0.000 0.554 199 I N -0.887 119.709 120.570 0.045 0.000 5.251 199 I HA 0.013 4.183 4.170 0.000 0.000 0.340 199 I C -0.497 175.664 176.117 0.073 0.000 1.201 199 I CA 0.045 61.391 61.300 0.077 0.000 1.500 199 I CB 1.026 39.086 38.000 0.101 0.000 1.636 199 I HN -0.174 nan 8.210 nan 0.000 0.561 200 D N 2.756 123.193 120.400 0.061 0.000 2.339 200 D HA 0.156 4.797 4.640 0.000 0.000 0.256 200 D C -1.758 174.629 176.300 0.145 0.000 1.214 200 D CA -1.827 52.235 54.000 0.104 0.000 0.877 200 D CB 1.884 42.757 40.800 0.122 0.000 1.111 200 D HN 0.103 nan 8.370 nan 0.000 0.478 201 P HA -0.118 nan 4.420 nan 0.000 0.215 201 P C 1.103 178.482 177.300 0.131 0.000 1.157 201 P CA 0.972 64.142 63.100 0.117 0.000 0.868 201 P CB 0.364 32.117 31.700 0.088 0.000 0.788 202 N N -1.144 117.631 118.700 0.125 0.000 2.039 202 N HA -0.184 4.556 4.740 0.000 0.000 0.193 202 N C 1.469 177.058 175.510 0.130 0.000 1.044 202 N CA 0.949 54.063 53.050 0.107 0.000 0.847 202 N CB -0.956 37.588 38.487 0.095 0.000 1.030 202 N HN -0.096 nan 8.380 nan 0.000 0.422 203 F N 0.784 120.757 119.950 0.038 0.000 2.307 203 F HA -0.062 4.465 4.527 0.000 0.000 0.301 203 F C 1.951 177.784 175.800 0.054 0.000 1.076 203 F CA 1.192 59.213 58.000 0.035 0.000 1.383 203 F CB -0.404 38.610 39.000 0.023 0.000 1.055 203 F HN 0.141 nan 8.300 nan 0.000 0.526 204 A N -0.566 122.429 122.820 0.292 0.000 1.930 204 A HA -0.082 4.238 4.320 0.000 0.000 0.215 204 A C 2.282 179.992 177.584 0.209 0.000 1.176 204 A CA 1.334 53.544 52.037 0.288 0.000 0.632 204 A CB -1.145 18.002 19.000 0.245 0.000 0.819 204 A HN 0.429 nan 8.150 nan 0.000 0.445 205 S N -0.419 115.347 115.700 0.111 0.000 2.522 205 S HA 0.129 4.599 4.470 0.000 0.000 0.227 205 S C 1.393 175.966 174.600 -0.044 0.000 0.986 205 S CA 0.644 58.872 58.200 0.047 0.000 0.929 205 S CB -0.397 62.828 63.200 0.043 0.000 0.769 205 S HN 0.412 nan 8.310 nan 0.000 0.529 206 L N 0.365 121.522 121.223 -0.111 0.000 2.591 206 L HA 0.369 4.709 4.340 0.000 0.000 0.228 206 L C 2.025 178.751 176.870 -0.240 0.000 1.133 206 L CA 0.584 55.308 54.840 -0.192 0.000 0.880 206 L CB -0.127 41.765 42.059 -0.277 0.000 1.033 206 L HN 0.493 nan 8.230 nan 0.000 0.450 207 A N -0.602 122.105 122.820 -0.188 0.000 2.469 207 A HA 0.471 4.791 4.320 0.000 0.000 0.245 207 A C 1.233 178.636 177.584 -0.302 0.000 1.221 207 A CA 0.346 52.283 52.037 -0.166 0.000 0.946 207 A CB 0.254 19.271 19.000 0.028 0.000 1.049 207 A HN 0.302 nan 8.150 nan 0.000 0.529 208 G N -0.224 108.440 108.800 -0.227 0.000 2.438 208 G HA2 -0.155 3.805 3.960 0.000 0.000 0.272 208 G HA3 -0.155 3.805 3.960 0.000 0.000 0.272 208 G C -0.589 174.009 174.900 -0.504 0.000 0.991 208 G CA 0.312 45.235 45.100 -0.296 0.000 1.348 208 G HN 0.473 nan 8.290 nan 0.000 0.483 209 F N -0.321 119.649 119.950 0.033 0.000 2.615 209 F HA 0.370 4.897 4.527 0.000 0.000 0.312 209 F C 0.786 176.642 175.800 0.094 0.000 1.119 209 F CA -1.354 56.702 58.000 0.094 0.000 0.979 209 F CB 1.447 40.513 39.000 0.110 0.000 1.266 209 F HN 0.121 nan 8.300 nan 0.000 0.444 210 D N 1.523 122.099 120.400 0.293 0.000 2.350 210 D HA -0.061 4.579 4.640 0.000 0.000 0.216 210 D C 0.248 176.636 176.300 0.146 0.000 0.968 210 D CA 1.176 55.260 54.000 0.139 0.000 0.894 210 D CB 0.327 41.147 40.800 0.033 0.000 0.909 210 D HN 0.614 nan 8.370 nan 0.000 0.520 211 K N -1.069 119.487 120.400 0.259 0.000 2.755 211 K HA 0.410 4.730 4.320 0.000 0.000 0.294 211 K C -3.350 173.395 176.600 0.242 0.000 1.060 211 K CA -1.512 54.903 56.287 0.212 0.000 0.845 211 K CB 0.532 33.121 32.500 0.149 0.000 1.539 211 K HN -0.362 nan 8.250 nan 0.000 0.379 212 P HA 0.147 nan 4.420 nan 0.000 0.269 212 P C -0.587 176.694 177.300 -0.031 0.000 1.209 212 P CA -0.297 62.831 63.100 0.046 0.000 0.776 212 P CB 0.321 32.060 31.700 0.064 0.000 0.876 213 I N -0.318 120.100 120.570 -0.253 0.000 2.750 213 I HA 0.532 4.702 4.170 0.000 0.000 0.308 213 I C -0.456 175.574 176.117 -0.145 0.000 1.016 213 I CA -1.464 59.592 61.300 -0.406 0.000 1.098 213 I CB 1.319 38.858 38.000 -0.768 0.000 1.279 213 I HN 0.052 nan 8.210 nan 0.000 0.454 214 L N 3.707 124.802 121.223 -0.213 0.000 2.397 214 L HA 0.302 4.642 4.340 0.000 0.000 0.271 214 L C -0.105 176.600 176.870 -0.275 0.000 1.148 214 L CA 0.360 55.108 54.840 -0.154 0.000 0.825 214 L CB 0.073 42.034 42.059 -0.164 0.000 1.117 214 L HN 0.510 nan 8.230 nan 0.000 0.456 215 H N 3.221 121.948 119.070 -0.572 0.000 3.034 215 H HA 0.132 4.688 4.556 0.000 0.000 0.324 215 H C 1.261 176.306 175.328 -0.470 0.000 1.015 215 H CA 0.786 56.421 56.048 -0.688 0.000 1.429 215 H CB 0.509 29.942 29.762 -0.548 0.000 1.429 215 H HN 0.809 nan 8.280 nan 0.000 0.585 216 G N 2.909 111.472 108.800 -0.395 0.000 2.440 216 G HA2 -0.231 3.729 3.960 0.000 0.000 0.218 216 G HA3 -0.231 3.729 3.960 0.000 0.000 0.218 216 G C 1.475 176.138 174.900 -0.396 0.000 1.154 216 G CA 0.479 45.198 45.100 -0.635 0.000 0.767 216 G HN 0.602 nan 8.290 nan 0.000 0.552 217 L N -0.091 120.962 121.223 -0.283 0.000 2.362 217 L HA -0.043 4.297 4.340 0.000 0.000 0.219 217 L C 2.872 179.730 176.870 -0.019 0.000 1.134 217 L CA 0.270 55.123 54.840 0.021 0.000 0.807 217 L CB -0.328 41.828 42.059 0.162 0.000 0.927 217 L HN 0.432 nan 8.230 nan 0.000 0.447 218 C N -0.294 118.723 119.300 -0.472 0.000 2.500 218 C HA -0.121 4.339 4.460 0.000 0.000 0.279 218 C C 2.939 177.896 174.990 -0.055 0.000 1.288 218 C CA 1.410 59.993 59.018 -0.725 0.000 1.710 218 C CB -0.522 26.628 27.740 -0.983 0.000 2.052 218 C HN 0.509 nan 8.230 nan 0.000 0.488 219 T N 0.733 115.278 114.554 -0.015 0.000 2.720 219 T HA -0.183 4.167 4.350 0.000 0.000 0.268 219 T C 1.428 176.280 174.700 0.253 0.000 1.037 219 T CA 1.958 64.104 62.100 0.075 0.000 1.144 219 T CB -0.616 68.277 68.868 0.041 0.000 0.864 219 T HN 0.635 nan 8.240 nan 0.000 0.444 220 F N 2.172 122.216 119.950 0.157 0.000 2.095 220 F HA -0.052 4.475 4.527 0.000 0.000 0.298 220 F C 2.423 178.293 175.800 0.117 0.000 1.104 220 F CA 1.498 59.627 58.000 0.214 0.000 1.232 220 F CB -0.909 38.267 39.000 0.292 0.000 0.987 220 F HN 0.170 nan 8.300 nan 0.000 0.475 221 G N -0.469 108.440 108.800 0.181 0.000 2.440 221 G HA2 -0.289 3.671 3.960 0.000 0.000 0.218 221 G HA3 -0.289 3.671 3.960 0.000 0.000 0.218 221 G C 1.631 176.427 174.900 -0.174 0.000 1.154 221 G CA 0.964 46.040 45.100 -0.040 0.000 0.767 221 G HN 0.391 nan 8.290 nan 0.000 0.552 222 F N 1.689 121.526 119.950 -0.189 0.000 2.010 222 F HA -0.127 4.400 4.527 0.000 0.000 0.296 222 F C 3.236 178.914 175.800 -0.204 0.000 1.146 222 F CA 1.948 59.841 58.000 -0.179 0.000 1.181 222 F CB -0.656 38.267 39.000 -0.128 0.000 0.965 222 F HN 0.093 nan 8.300 nan 0.000 0.480 223 S N -0.059 115.658 115.700 0.029 0.000 2.365 223 S HA -0.283 4.187 4.470 0.000 0.000 0.225 223 S C 2.253 176.589 174.600 -0.441 0.000 1.039 223 S CA 1.200 59.285 58.200 -0.192 0.000 1.033 223 S CB -0.929 62.179 63.200 -0.154 0.000 0.887 223 S HN 0.427 nan 8.310 nan 0.000 0.447 224 A N 1.619 124.147 122.820 -0.487 0.000 1.883 224 A HA -0.168 4.152 4.320 0.000 0.000 0.217 224 A C 2.096 179.530 177.584 -0.251 0.000 1.186 224 A CA 1.785 53.557 52.037 -0.441 0.000 0.624 224 A CB -0.623 18.072 19.000 -0.510 0.000 0.822 224 A HN 0.446 nan 8.150 nan 0.000 0.444 225 R N -1.034 119.294 120.500 -0.287 0.000 2.105 225 R HA -0.155 4.185 4.340 0.000 0.000 0.239 225 R C 2.324 178.521 176.300 -0.172 0.000 1.135 225 R CA 1.371 57.301 56.100 -0.283 0.000 0.967 225 R CB -0.142 29.940 30.300 -0.363 0.000 0.861 225 R HN 0.339 nan 8.270 nan 0.000 0.442 226 R N -0.091 120.321 120.500 -0.146 0.000 2.062 226 R HA -0.046 4.294 4.340 0.000 0.000 0.229 226 R C 2.298 178.568 176.300 -0.049 0.000 1.128 226 R CA 1.011 57.060 56.100 -0.086 0.000 0.960 226 R CB -0.959 29.302 30.300 -0.065 0.000 0.855 226 R HN 0.151 nan 8.270 nan 0.000 0.432 227 V N 2.121 121.987 119.914 -0.080 0.000 2.332 227 V HA -0.250 3.870 4.120 0.000 0.000 0.248 227 V C 2.480 178.641 176.094 0.112 0.000 1.055 227 V CA 1.739 64.059 62.300 0.034 0.000 1.038 227 V CB -0.672 31.071 31.823 -0.133 0.000 0.651 227 V HN 0.178 nan 8.190 nan 0.000 0.450 228 L N 0.856 122.141 121.223 0.103 0.000 2.042 228 L HA -0.260 4.080 4.340 0.000 0.000 0.210 228 L C 2.586 179.514 176.870 0.097 0.000 1.076 228 L CA 2.699 57.638 54.840 0.166 0.000 0.749 228 L CB -0.750 41.384 42.059 0.125 0.000 0.893 228 L HN 0.633 nan 8.230 nan 0.000 0.432 229 Q N -1.659 118.163 119.800 0.037 0.000 2.269 229 Q HA -0.201 4.139 4.340 0.000 0.000 0.201 229 Q C 2.112 178.080 176.000 -0.053 0.000 0.946 229 Q CA 1.132 56.944 55.803 0.015 0.000 0.877 229 Q CB -0.307 28.436 28.738 0.009 0.000 0.963 229 Q HN 0.593 nan 8.270 nan 0.000 0.472 230 Q N 0.164 119.906 119.800 -0.096 0.000 2.123 230 Q HA 0.041 4.381 4.340 0.000 0.000 0.196 230 Q C 0.380 176.062 176.000 -0.530 0.000 0.958 230 Q CA 1.322 56.926 55.803 -0.332 0.000 0.841 230 Q CB 0.206 28.700 28.738 -0.407 0.000 0.915 230 Q HN 0.485 nan 8.270 nan 0.000 0.455 231 F N -1.439 118.503 119.950 -0.014 0.000 2.683 231 F HA 0.519 5.046 4.527 0.000 0.000 0.306 231 F C 0.602 176.400 175.800 -0.004 0.000 1.102 231 F CA 0.189 58.184 58.000 -0.009 0.000 1.244 231 F CB 1.148 40.140 39.000 -0.014 0.000 1.029 231 F HN 0.117 nan 8.300 nan 0.000 0.545 232 A N -0.926 121.967 122.820 0.121 0.000 2.596 232 A HA 0.227 4.547 4.320 0.000 0.000 0.276 232 A C 0.315 177.940 177.584 0.069 0.000 0.962 232 A CA -0.213 51.884 52.037 0.099 0.000 1.010 232 A CB -0.004 19.066 19.000 0.117 0.000 1.220 232 A HN 0.156 nan 8.150 nan 0.000 0.549 233 D N 1.078 121.500 120.400 0.036 0.000 2.686 233 D HA -0.217 4.423 4.640 0.000 0.000 0.235 233 D C 0.198 176.526 176.300 0.046 0.000 1.160 233 D CA 1.349 55.362 54.000 0.022 0.000 0.645 233 D CB -1.646 39.162 40.800 0.014 0.000 1.039 233 D HN 0.790 nan 8.370 nan 0.000 0.423 234 N N -0.276 118.474 118.700 0.084 0.000 2.661 234 N HA -0.239 4.501 4.740 0.000 0.000 0.249 234 N C -0.405 175.185 175.510 0.134 0.000 1.142 234 N CA 0.789 53.929 53.050 0.151 0.000 0.727 234 N CB -0.279 38.281 38.487 0.122 0.000 1.099 234 N HN 0.303 nan 8.380 nan 0.000 0.558 235 D N 0.843 121.307 120.400 0.105 0.000 2.483 235 D HA 0.166 4.807 4.640 0.000 0.000 0.220 235 D C 1.291 177.663 176.300 0.120 0.000 1.173 235 D CA -0.216 53.836 54.000 0.087 0.000 0.964 235 D CB 0.544 41.384 40.800 0.066 0.000 1.046 235 D HN -0.020 nan 8.370 nan 0.000 0.517 236 V N 3.000 122.990 119.914 0.126 0.000 2.357 236 V HA -0.364 3.756 4.120 0.000 0.000 0.257 236 V C 2.554 178.721 176.094 0.122 0.000 1.082 236 V CA 2.353 64.722 62.300 0.115 0.000 1.078 236 V CB -0.906 30.970 31.823 0.088 0.000 0.663 236 V HN 0.648 nan 8.190 nan 0.000 0.455 237 S N 0.538 116.296 115.700 0.097 0.000 2.419 237 S HA -0.188 4.282 4.470 0.000 0.000 0.233 237 S C 1.877 176.536 174.600 0.097 0.000 1.016 237 S CA 1.229 59.482 58.200 0.089 0.000 0.974 237 S CB -0.475 62.764 63.200 0.065 0.000 0.786 237 S HN 0.686 nan 8.310 nan 0.000 0.492 238 R N -0.531 120.034 120.500 0.107 0.000 2.299 238 R HA 0.264 4.605 4.340 0.000 0.000 0.197 238 R C -0.364 175.985 176.300 0.082 0.000 0.971 238 R CA -0.015 56.133 56.100 0.080 0.000 1.030 238 R CB -0.182 30.158 30.300 0.066 0.000 0.932 238 R HN 0.424 nan 8.270 nan 0.000 0.477 239 F N 2.304 122.249 119.950 -0.008 0.000 2.464 239 F HA 0.117 4.644 4.527 0.000 0.000 0.353 239 F C 1.014 176.787 175.800 -0.045 0.000 1.191 239 F CA -0.115 57.865 58.000 -0.032 0.000 1.147 239 F CB 0.450 39.423 39.000 -0.046 0.000 1.294 239 F HN -0.234 nan 8.300 nan 0.000 0.583 240 K N 3.566 123.924 120.400 -0.071 0.000 2.078 240 K HA 0.399 4.719 4.320 0.000 0.000 0.203 240 K C 0.237 176.796 176.600 -0.067 0.000 1.043 240 K CA 0.787 57.047 56.287 -0.045 0.000 0.960 240 K CB 0.154 32.606 32.500 -0.080 0.000 0.761 240 K HN 0.529 nan 8.250 nan 0.000 0.448 241 A N 0.495 123.201 122.820 -0.190 0.000 2.608 241 A HA 0.532 4.852 4.320 0.000 0.000 0.292 241 A C -1.507 175.878 177.584 -0.332 0.000 1.066 241 A CA -0.752 51.138 52.037 -0.245 0.000 0.676 241 A CB 1.598 20.446 19.000 -0.254 0.000 1.277 241 A HN -0.005 nan 8.150 nan 0.000 0.413 242 V N -1.025 118.654 119.914 -0.393 0.000 2.971 242 V HA 0.986 5.106 4.120 0.000 0.000 0.309 242 V C -1.148 174.673 176.094 -0.454 0.000 1.130 242 V CA -0.803 61.285 62.300 -0.353 0.000 0.964 242 V CB 1.836 33.639 31.823 -0.034 0.000 1.029 242 V HN 1.341 nan 8.190 nan 0.000 0.427 243 K N 3.193 123.249 120.400 -0.574 0.000 2.468 243 K HA 0.959 5.279 4.320 0.000 0.000 0.252 243 K C -0.934 175.496 176.600 -0.284 0.000 0.932 243 K CA 0.366 56.426 56.287 -0.378 0.000 0.794 243 K CB 1.920 34.114 32.500 -0.509 0.000 1.241 243 K HN 1.817 nan 8.250 nan 0.000 0.428 244 A N 3.212 125.918 122.820 -0.190 0.000 2.594 244 A HA 0.775 5.095 4.320 0.000 0.000 0.295 244 A C -1.618 175.671 177.584 -0.492 0.000 1.071 244 A CA -0.847 51.008 52.037 -0.302 0.000 0.685 244 A CB 1.531 20.494 19.000 -0.062 0.000 1.285 244 A HN 0.711 nan 8.150 nan 0.000 0.405 245 R N 1.153 121.369 120.500 -0.474 0.000 2.534 245 R HA 0.653 4.993 4.340 0.000 0.000 0.301 245 R C -1.779 174.262 176.300 -0.432 0.000 0.961 245 R CA -0.492 55.354 56.100 -0.423 0.000 0.871 245 R CB 0.726 30.912 30.300 -0.191 0.000 1.170 245 R HN 0.524 nan 8.270 nan 0.000 0.446 246 F N 2.772 122.675 119.950 -0.078 0.000 2.396 246 F HA 0.506 5.033 4.527 0.000 0.000 0.343 246 F C 0.908 176.677 175.800 -0.052 0.000 1.104 246 F CA 0.045 58.002 58.000 -0.072 0.000 1.161 246 F CB 1.638 40.568 39.000 -0.117 0.000 1.146 246 F HN 0.722 nan 8.300 nan 0.000 0.522 247 A N 3.219 126.132 122.820 0.156 0.000 3.251 247 A HA 0.479 4.799 4.320 0.000 0.000 0.194 247 A C 0.092 177.719 177.584 0.071 0.000 1.365 247 A CA -0.610 51.472 52.037 0.075 0.000 1.543 247 A CB 0.253 19.279 19.000 0.043 0.000 1.626 247 A HN 0.560 nan 8.150 nan 0.000 0.563 248 K N 0.831 121.265 120.400 0.057 0.000 2.276 248 K HA 0.328 4.648 4.320 0.000 0.000 0.259 248 K C -2.421 174.193 176.600 0.022 0.000 1.001 248 K CA -1.220 55.100 56.287 0.055 0.000 0.927 248 K CB -0.176 32.362 32.500 0.063 0.000 0.969 248 K HN 0.265 nan 8.250 nan 0.000 0.490 249 P HA 0.085 nan 4.420 nan 0.000 0.272 249 P C -0.904 176.255 177.300 -0.235 0.000 1.240 249 P CA -0.385 62.602 63.100 -0.189 0.000 0.791 249 P CB 0.599 32.121 31.700 -0.296 0.000 0.978 250 V N 1.365 121.051 119.914 -0.379 0.000 2.709 250 V HA 0.351 4.471 4.120 0.000 0.000 0.308 250 V C -0.997 174.839 176.094 -0.429 0.000 1.062 250 V CA -0.483 61.659 62.300 -0.264 0.000 0.901 250 V CB 1.436 33.156 31.823 -0.173 0.000 1.003 250 V HN 0.368 nan 8.190 nan 0.000 0.425 251 Y N 3.920 124.180 120.300 -0.067 0.000 2.341 251 Y HA 0.470 5.020 4.550 0.000 0.000 0.337 251 Y C -2.218 173.647 175.900 -0.059 0.000 1.014 251 Y CA -2.943 55.122 58.100 -0.058 0.000 1.111 251 Y CB 1.412 39.853 38.460 -0.032 0.000 1.194 251 Y HN 0.440 nan 8.280 nan 0.000 0.462 252 P HA -0.008 nan 4.420 nan 0.000 0.257 252 P C 0.779 178.104 177.300 0.042 0.000 1.162 252 P CA 2.092 65.210 63.100 0.031 0.000 0.762 252 P CB 0.309 32.039 31.700 0.049 0.000 0.753 253 G N 2.012 110.814 108.800 0.004 0.000 2.307 253 G HA2 -0.184 3.776 3.960 0.000 0.000 0.210 253 G HA3 -0.184 3.776 3.960 0.000 0.000 0.210 253 G C 0.252 175.148 174.900 -0.007 0.000 1.005 253 G CA -0.466 44.638 45.100 0.007 0.000 0.634 253 G HN 0.528 nan 8.290 nan 0.000 0.496 254 Q N 0.590 120.390 119.800 0.000 0.000 2.584 254 Q HA 0.491 4.831 4.340 0.000 0.000 0.218 254 Q C -0.367 175.600 176.000 -0.055 0.000 1.079 254 Q CA 0.794 56.593 55.803 -0.006 0.000 1.008 254 Q CB 0.383 29.141 28.738 0.034 0.000 1.267 254 Q HN 0.223 nan 8.270 nan 0.000 0.586 255 T N 1.511 116.037 114.554 -0.046 0.000 2.770 255 T HA 0.416 4.766 4.350 0.000 0.000 0.283 255 T C -0.122 174.535 174.700 -0.072 0.000 0.988 255 T CA -0.539 61.523 62.100 -0.064 0.000 0.957 255 T CB 0.349 69.197 68.868 -0.032 0.000 0.930 255 T HN 0.267 nan 8.240 nan 0.000 0.443 256 L N 3.053 124.202 121.223 -0.124 0.000 2.436 256 L HA 0.447 4.787 4.340 0.000 0.000 0.265 256 L C 0.560 177.407 176.870 -0.037 0.000 1.168 256 L CA -0.416 54.362 54.840 -0.103 0.000 0.815 256 L CB 0.607 42.547 42.059 -0.198 0.000 1.109 256 L HN 0.526 nan 8.230 nan 0.000 0.462 257 Q N 0.952 120.752 119.800 -0.001 0.000 2.414 257 Q HA 0.278 4.618 4.340 0.000 0.000 0.256 257 Q C -1.433 174.599 176.000 0.052 0.000 0.974 257 Q CA -0.341 55.473 55.803 0.019 0.000 0.723 257 Q CB 1.768 30.518 28.738 0.020 0.000 1.281 257 Q HN 0.582 nan 8.270 nan 0.000 0.470 258 T N 3.280 117.866 114.554 0.052 0.000 2.738 258 T HA 0.247 4.597 4.350 0.000 0.000 0.298 258 T C -0.545 174.198 174.700 0.071 0.000 0.962 258 T CA -0.420 61.738 62.100 0.097 0.000 0.972 258 T CB 0.498 69.399 68.868 0.056 0.000 0.928 258 T HN 0.422 nan 8.240 nan 0.000 0.474 259 E N 3.848 124.108 120.200 0.100 0.000 2.227 259 E HA 0.496 4.846 4.350 0.000 0.000 0.282 259 E C -0.411 176.146 176.600 -0.071 0.000 1.015 259 E CA -0.370 55.976 56.400 -0.091 0.000 0.823 259 E CB 1.185 30.804 29.700 -0.134 0.000 1.081 259 E HN 0.516 nan 8.360 nan 0.000 0.396 260 M N 2.311 121.742 119.600 -0.281 0.000 2.530 260 M HA 0.469 4.949 4.480 0.000 0.000 0.307 260 M C -1.223 174.914 176.300 -0.273 0.000 1.161 260 M CA -0.660 54.620 55.300 -0.033 0.000 0.903 260 M CB 2.338 35.055 32.600 0.196 0.000 1.711 260 M HN 0.368 nan 8.290 nan 0.000 0.451 261 W N 2.083 123.402 121.300 0.031 0.000 2.619 261 W HA 0.429 5.089 4.660 0.000 0.000 0.327 261 W C -0.649 175.791 176.519 -0.132 0.000 1.027 261 W CA -0.753 56.583 57.345 -0.015 0.000 1.233 261 W CB 1.809 31.267 29.460 -0.002 0.000 1.370 261 W HN 0.530 nan 8.180 nan 0.000 0.453 262 K N 3.068 123.450 120.400 -0.029 0.000 2.248 262 K HA 0.172 4.492 4.320 0.000 0.000 0.281 262 K C -0.218 176.400 176.600 0.031 0.000 1.054 262 K CA 0.086 56.276 56.287 -0.162 0.000 0.903 262 K CB 0.920 33.281 32.500 -0.232 0.000 1.077 262 K HN 0.317 nan 8.250 nan 0.000 0.474 263 E N 3.732 123.967 120.200 0.060 0.000 2.795 263 E HA 0.195 4.545 4.350 0.000 0.000 0.226 263 E C 0.395 177.009 176.600 0.023 0.000 1.088 263 E CA -0.104 56.340 56.400 0.074 0.000 0.812 263 E CB 1.142 30.936 29.700 0.156 0.000 1.328 263 E HN 1.038 nan 8.360 nan 0.000 0.410 264 G N 3.945 112.749 108.800 0.008 0.000 2.536 264 G HA2 -0.396 3.564 3.960 0.000 0.000 0.277 264 G HA3 -0.396 3.564 3.960 0.000 0.000 0.277 264 G C 0.652 175.539 174.900 -0.021 0.000 1.155 264 G CA 0.370 45.468 45.100 -0.004 0.000 0.960 264 G HN 0.490 nan 8.290 nan 0.000 0.544 265 N N 0.735 119.413 118.700 -0.037 0.000 2.270 265 N HA 0.235 4.975 4.740 0.000 0.000 0.198 265 N C 0.766 176.222 175.510 -0.090 0.000 1.117 265 N CA 0.215 53.234 53.050 -0.051 0.000 0.845 265 N CB 0.432 38.894 38.487 -0.042 0.000 0.980 265 N HN 0.517 nan 8.380 nan 0.000 0.486 266 R N 1.606 122.041 120.500 -0.109 0.000 2.343 266 R HA 0.303 4.643 4.340 0.000 0.000 0.320 266 R C -1.205 174.993 176.300 -0.170 0.000 0.956 266 R CA -0.483 55.512 56.100 -0.174 0.000 0.836 266 R CB 0.534 30.655 30.300 -0.298 0.000 1.151 266 R HN -0.066 nan 8.270 nan 0.000 0.450 267 I N 5.762 126.235 120.570 -0.162 0.000 2.306 267 I HA 0.228 4.398 4.170 0.000 0.000 0.288 267 I C 0.325 176.477 176.117 0.059 0.000 1.036 267 I CA -0.525 60.683 61.300 -0.152 0.000 1.221 267 I CB 0.716 38.549 38.000 -0.279 0.000 1.385 267 I HN 0.614 nan 8.210 nan 0.000 0.472 268 H N 6.989 126.159 119.070 0.166 0.000 2.629 268 H HA 0.426 4.982 4.556 0.000 0.000 0.357 268 H C -0.537 175.099 175.328 0.512 0.000 1.121 268 H CA 0.169 56.371 56.048 0.257 0.000 1.406 268 H CB 1.491 31.304 29.762 0.085 0.000 1.456 268 H HN 0.516 nan 8.280 nan 0.000 0.579 269 F N -0.315 119.850 119.950 0.357 0.000 2.668 269 F HA 0.464 4.991 4.527 0.000 0.000 0.309 269 F C -1.405 174.587 175.800 0.321 0.000 1.117 269 F CA -1.021 57.210 58.000 0.385 0.000 0.951 269 F CB 1.912 41.024 39.000 0.187 0.000 1.323 269 F HN 0.387 nan 8.300 nan 0.000 0.451 270 Q N 1.002 121.093 119.800 0.485 0.000 2.389 270 Q HA 0.666 5.006 4.340 0.000 0.000 0.277 270 Q C -1.814 174.374 176.000 0.314 0.000 1.082 270 Q CA -0.811 55.150 55.803 0.264 0.000 0.810 270 Q CB 2.884 31.825 28.738 0.339 0.000 1.374 270 Q HN 0.917 nan 8.270 nan 0.000 0.422 271 T N 2.765 117.452 114.554 0.220 0.000 2.824 271 T HA 0.570 4.920 4.350 0.000 0.000 0.282 271 T C -0.902 173.869 174.700 0.118 0.000 0.993 271 T CA -0.736 61.480 62.100 0.193 0.000 0.967 271 T CB 1.467 70.467 68.868 0.219 0.000 0.960 271 T HN 0.423 nan 8.240 nan 0.000 0.441 272 K N 0.992 121.445 120.400 0.088 0.000 2.349 272 K HA 0.779 5.099 4.320 0.000 0.000 0.243 272 K C -1.185 175.436 176.600 0.034 0.000 1.058 272 K CA -1.053 55.272 56.287 0.062 0.000 0.871 272 K CB 2.079 34.616 32.500 0.062 0.000 1.337 272 K HN 0.225 nan 8.250 nan 0.000 0.469 273 V N 2.676 122.609 119.914 0.031 0.000 2.284 273 V HA 0.081 4.201 4.120 0.000 0.000 0.274 273 V C -0.334 175.771 176.094 0.019 0.000 1.023 273 V CA -0.642 61.669 62.300 0.018 0.000 0.808 273 V CB 1.041 32.884 31.823 0.033 0.000 1.035 273 V HN 0.576 nan 8.190 nan 0.000 0.445 274 Q N 4.035 123.841 119.800 0.009 0.000 2.283 274 Q HA 0.063 4.403 4.340 0.000 0.000 0.269 274 Q C 0.213 176.218 176.000 0.008 0.000 1.187 274 Q CA 1.109 56.917 55.803 0.009 0.000 0.922 274 Q CB 0.358 29.097 28.738 0.002 0.000 1.323 274 Q HN 0.942 nan 8.270 nan 0.000 0.432 275 E N 0.980 121.188 120.200 0.013 0.000 1.187 275 E HA -0.115 4.235 4.350 0.000 0.000 0.210 275 E C 0.466 177.076 176.600 0.015 0.000 1.048 275 E CA 0.913 57.319 56.400 0.011 0.000 0.985 275 E CB -0.452 29.255 29.700 0.011 0.000 4.809 275 E HN 0.701 nan 8.360 nan 0.000 0.633 276 T N -2.967 111.602 114.554 0.025 0.000 2.954 276 T HA 0.396 4.746 4.350 0.000 0.000 0.252 276 T C 1.592 176.311 174.700 0.032 0.000 0.983 276 T CA 1.022 63.140 62.100 0.029 0.000 0.941 276 T CB 1.197 70.092 68.868 0.045 0.000 1.141 276 T HN 0.593 nan 8.240 nan 0.000 0.500 277 G N 1.897 110.716 108.800 0.032 0.000 2.184 277 G HA2 -0.215 3.745 3.960 0.000 0.000 0.264 277 G HA3 -0.215 3.745 3.960 0.000 0.000 0.264 277 G C -0.276 174.649 174.900 0.042 0.000 0.975 277 G CA 0.164 45.285 45.100 0.035 0.000 0.642 277 G HN 0.618 nan 8.290 nan 0.000 0.536 278 D N 0.155 120.583 120.400 0.046 0.000 2.423 278 D HA 0.279 4.919 4.640 0.000 0.000 0.238 278 D C 1.069 177.401 176.300 0.052 0.000 1.142 278 D CA 0.251 54.281 54.000 0.051 0.000 0.884 278 D CB 0.770 41.607 40.800 0.062 0.000 1.199 278 D HN 0.302 nan 8.370 nan 0.000 0.438 279 I N 2.080 122.680 120.570 0.051 0.000 2.312 279 I HA -0.031 4.139 4.170 0.000 0.000 0.291 279 I C 1.553 177.703 176.117 0.056 0.000 1.031 279 I CA -0.427 60.906 61.300 0.055 0.000 1.293 279 I CB 1.352 39.380 38.000 0.047 0.000 1.403 279 I HN 0.222 nan 8.210 nan 0.000 0.484 280 V N 5.300 125.253 119.914 0.066 0.000 3.307 280 V HA 0.360 4.480 4.120 0.000 0.000 0.253 280 V C 0.645 176.811 176.094 0.120 0.000 1.149 280 V CA 0.519 62.866 62.300 0.078 0.000 1.112 280 V CB 0.053 31.912 31.823 0.059 0.000 0.777 280 V HN 0.516 nan 8.190 nan 0.000 0.464 281 I N 1.795 122.423 120.570 0.098 0.000 2.571 281 I HA 0.578 4.748 4.170 0.000 0.000 0.289 281 I C -0.545 175.551 176.117 -0.035 0.000 1.115 281 I CA -0.161 61.172 61.300 0.055 0.000 1.045 281 I CB 2.304 40.387 38.000 0.139 0.000 1.238 281 I HN 0.340 nan 8.210 nan 0.000 0.424 282 S N 3.888 119.521 115.700 -0.111 0.000 2.671 282 S HA 0.503 4.973 4.470 0.000 0.000 0.299 282 S C 0.048 174.531 174.600 -0.195 0.000 1.116 282 S CA -0.749 57.376 58.200 -0.125 0.000 0.912 282 S CB 1.877 65.034 63.200 -0.071 0.000 1.130 282 S HN 0.704 nan 8.310 nan 0.000 0.501 283 N N 0.004 118.604 118.700 -0.167 0.000 2.708 283 N HA -0.184 4.556 4.740 0.000 0.000 0.251 283 N C 0.062 175.467 175.510 -0.176 0.000 1.017 283 N CA 1.069 54.036 53.050 -0.139 0.000 0.742 283 N CB -1.613 36.822 38.487 -0.087 0.000 0.943 283 N HN 1.000 nan 8.380 nan 0.000 0.539 284 A N -0.003 122.581 122.820 -0.395 0.000 2.269 284 A HA 0.824 5.144 4.320 0.000 0.000 0.327 284 A C -0.123 177.227 177.584 -0.391 0.000 1.112 284 A CA -0.382 51.278 52.037 -0.628 0.000 0.865 284 A CB 1.070 19.218 19.000 -1.420 0.000 1.227 284 A HN 0.455 nan 8.150 nan 0.000 0.498 285 Y N -2.909 117.243 120.300 -0.247 0.000 2.741 285 Y HA 0.616 5.166 4.550 0.000 0.000 0.339 285 Y C -1.445 174.507 175.900 0.085 0.000 1.226 285 Y CA -1.237 56.843 58.100 -0.033 0.000 1.072 285 Y CB 0.930 39.216 38.460 -0.290 0.000 1.331 285 Y HN 1.261 nan 8.280 nan 0.000 0.453 286 V N 1.925 121.939 119.914 0.167 0.000 2.711 286 V HA 0.509 4.629 4.120 0.000 0.000 0.304 286 V C -1.861 174.164 176.094 -0.115 0.000 1.097 286 V CA -0.451 61.765 62.300 -0.140 0.000 0.906 286 V CB 1.740 33.337 31.823 -0.376 0.000 1.015 286 V HN 0.876 nan 8.190 nan 0.000 0.427 287 D N 6.449 126.777 120.400 -0.121 0.000 2.225 287 D HA 0.556 5.196 4.640 0.000 0.000 0.248 287 D C -0.113 176.055 176.300 -0.219 0.000 1.096 287 D CA 0.201 54.135 54.000 -0.110 0.000 0.863 287 D CB 2.018 42.807 40.800 -0.018 0.000 1.156 287 D HN 0.565 nan 8.370 nan 0.000 0.450 288 L N 0.806 121.934 121.223 -0.157 0.000 2.298 288 L HA 0.774 5.114 4.340 0.000 0.000 0.268 288 L C 0.503 177.337 176.870 -0.060 0.000 1.010 288 L CA -0.962 53.803 54.840 -0.125 0.000 0.812 288 L CB 1.364 43.373 42.059 -0.083 0.000 1.331 288 L HN 0.343 nan 8.230 nan 0.000 0.450 289 A N 0.000 122.804 122.820 -0.027 0.000 2.254 289 A HA 0.000 4.320 4.320 0.000 0.000 0.244 289 A CA 0.000 52.033 52.037 -0.007 0.000 0.836 289 A CB 0.000 19.003 19.000 0.005 0.000 0.831 289 A HN 0.000 nan 8.150 nan 0.000 0.486