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 3l70_1_Q DATA FIRST_RESID 1 DATA SEQUENCE GELELHPPAF PWSHGGPLSA LDHSSVRRGF QVYKQVCSAC HSMDYVAFRN DATA SEQUENCE LIGVTHTEAE AKALAEEVEV QDGPDENGEL FMRPGKISDY FPKPYPNPEA DATA SEQUENCE ARAANNGALP PDLSYIVNAR HGGEDYVFSL LTGYCDPPAG VVVREGLHYN DATA SEQUENCE PYFPGQAIGM APPIYNEILE YDDGTPATMS QIAKDVCTFL RWAAEPEHDQ DATA SEQUENCE RKRMGLKMLL ISALLTSLLY YMKRHKWSVL KSRKMAYRPP K 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.904 174.900 0.007 0.000 0.946 1 G CA 0.000 45.108 45.100 0.014 0.000 0.502 2 E N -1.370 118.828 120.200 -0.004 0.000 9.117 2 E HA -0.076 4.274 4.350 -0.000 0.000 0.474 2 E C 0.336 176.927 176.600 -0.015 0.000 1.367 2 E CA 0.315 56.710 56.400 -0.008 0.000 2.381 2 E CB -0.568 29.129 29.700 -0.004 0.000 1.023 2 E HN 1.403 nan 8.360 nan 0.000 0.272 3 L N -1.333 119.875 121.223 -0.025 0.000 2.277 3 L HA -0.229 4.111 4.340 -0.000 0.000 0.426 3 L C 0.331 177.162 176.870 -0.065 0.000 1.004 3 L CA 2.163 56.975 54.840 -0.046 0.000 1.153 3 L CB -0.842 41.197 42.059 -0.034 0.000 0.484 3 L HN 0.585 nan 8.230 nan 0.000 0.512 4 E N 2.180 122.307 120.200 -0.123 0.000 2.331 4 E HA 0.727 5.077 4.350 -0.000 0.000 0.275 4 E C -1.214 175.219 176.600 -0.278 0.000 0.895 4 E CA -1.302 55.015 56.400 -0.139 0.000 0.753 4 E CB 2.399 32.060 29.700 -0.065 0.000 1.216 4 E HN 0.302 nan 8.360 nan 0.000 0.434 5 L N 2.529 123.650 121.223 -0.171 0.000 2.265 5 L HA 0.316 4.656 4.340 -0.000 0.000 0.288 5 L C -1.084 175.834 176.870 0.081 0.000 1.058 5 L CA -0.121 54.622 54.840 -0.161 0.000 0.809 5 L CB 0.294 42.193 42.059 -0.268 0.000 1.179 5 L HN 0.597 nan 8.230 nan 0.000 0.429 6 H N 5.837 125.023 119.070 0.193 0.000 2.562 6 H HA 0.368 4.924 4.556 -0.000 0.000 0.314 6 H C -1.924 173.612 175.328 0.348 0.000 1.079 6 H CA -1.891 54.305 56.048 0.247 0.000 1.349 6 H CB 0.567 30.412 29.762 0.139 0.000 1.432 6 H HN 0.586 nan 8.280 nan 0.000 0.479 7 P HA 0.013 nan 4.420 nan 0.000 0.270 7 P C -2.505 174.945 177.300 0.250 0.000 1.227 7 P CA -1.016 62.287 63.100 0.338 0.000 0.788 7 P CB 0.474 32.309 31.700 0.226 0.000 0.926 8 P HA 0.319 nan 4.420 nan 0.000 0.283 8 P C -1.183 176.055 177.300 -0.104 0.000 1.278 8 P CA -0.756 62.309 63.100 -0.057 0.000 0.834 8 P CB 0.972 32.520 31.700 -0.254 0.000 1.150 9 A N 1.575 124.314 122.820 -0.135 0.000 2.391 9 A HA 0.476 4.796 4.320 -0.000 0.000 0.316 9 A C -0.265 177.208 177.584 -0.185 0.000 1.381 9 A CA -0.480 51.541 52.037 -0.026 0.000 0.998 9 A CB -1.144 17.873 19.000 0.028 0.000 1.147 9 A HN 0.326 nan 8.150 nan 0.000 0.545 10 F N 3.401 123.293 119.950 -0.096 0.000 2.410 10 F HA 0.362 4.889 4.527 -0.000 0.000 0.334 10 F C -1.315 174.221 175.800 -0.440 0.000 1.134 10 F CA -1.718 56.035 58.000 -0.412 0.000 1.227 10 F CB 0.743 39.209 39.000 -0.891 0.000 1.194 10 F HN 0.416 nan 8.300 nan 0.000 0.571 11 P HA 0.055 nan 4.420 nan 0.000 0.232 11 P C -1.267 175.903 177.300 -0.217 0.000 1.814 11 P CA -0.334 62.670 63.100 -0.159 0.000 1.085 11 P CB -0.421 31.210 31.700 -0.115 0.000 1.901 12 W N 1.399 122.607 121.300 -0.153 0.000 2.170 12 W HA 0.046 4.706 4.660 -0.000 0.000 0.342 12 W C 1.911 178.244 176.519 -0.311 0.000 1.294 12 W CA 0.051 57.192 57.345 -0.341 0.000 1.246 12 W CB -0.138 28.886 29.460 -0.725 0.000 1.156 12 W HN 0.286 nan 8.180 nan 0.000 0.572 13 S N 0.204 115.899 115.700 -0.008 0.000 2.547 13 S HA -0.206 4.264 4.470 -0.000 0.000 0.235 13 S C 1.043 175.696 174.600 0.090 0.000 0.980 13 S CA 1.303 59.526 58.200 0.038 0.000 0.941 13 S CB -0.782 62.464 63.200 0.077 0.000 0.763 13 S HN 0.715 nan 8.310 nan 0.000 0.532 14 H N -1.529 117.660 119.070 0.200 0.000 2.528 14 H HA 0.470 5.026 4.556 -0.000 0.000 0.282 14 H C 1.383 176.846 175.328 0.225 0.000 1.097 14 H CA 0.121 56.281 56.048 0.186 0.000 1.121 14 H CB -0.229 29.559 29.762 0.043 0.000 1.590 14 H HN 0.403 nan 8.280 nan 0.000 0.553 15 G N 1.054 109.911 108.800 0.094 0.000 2.426 15 G HA2 0.014 3.974 3.960 -0.000 0.000 0.214 15 G HA3 0.014 3.974 3.960 -0.000 0.000 0.214 15 G C 1.034 176.018 174.900 0.140 0.000 1.156 15 G CA 0.261 45.453 45.100 0.152 0.000 0.802 15 G HN 0.484 nan 8.290 nan 0.000 0.534 16 G N 1.121 109.988 108.800 0.111 0.000 2.414 16 G HA2 0.330 4.290 3.960 -0.000 0.000 0.236 16 G HA3 0.330 4.290 3.960 -0.000 0.000 0.236 16 G C -0.501 174.446 174.900 0.078 0.000 1.293 16 G CA -0.226 44.923 45.100 0.080 0.000 0.869 16 G HN 0.101 nan 8.290 nan 0.000 0.556 17 P HA -0.096 nan 4.420 nan 0.000 0.219 17 P C 1.220 178.526 177.300 0.011 0.000 1.146 17 P CA 1.016 64.128 63.100 0.021 0.000 0.808 17 P CB 0.270 31.977 31.700 0.011 0.000 0.779 18 L N -0.487 120.752 121.223 0.026 0.000 2.769 18 L HA 0.156 4.496 4.340 -0.000 0.000 0.240 18 L C 0.583 177.482 176.870 0.049 0.000 1.163 18 L CA -0.065 54.789 54.840 0.023 0.000 0.962 18 L CB 0.007 42.077 42.059 0.017 0.000 1.258 18 L HN -0.051 nan 8.230 nan 0.000 0.513 19 S N -0.017 115.734 115.700 0.085 0.000 2.438 19 S HA 0.709 5.179 4.470 -0.000 0.000 0.316 19 S C 0.272 175.012 174.600 0.234 0.000 1.084 19 S CA -0.777 57.499 58.200 0.128 0.000 1.107 19 S CB 1.998 65.269 63.200 0.120 0.000 0.981 19 S HN 0.144 nan 8.310 nan 0.000 0.466 20 A N 3.970 126.913 122.820 0.205 0.000 2.325 20 A HA 0.551 4.871 4.320 -0.000 0.000 0.260 20 A C 0.359 178.124 177.584 0.302 0.000 1.133 20 A CA -0.578 51.633 52.037 0.290 0.000 0.801 20 A CB -0.117 18.973 19.000 0.150 0.000 1.092 20 A HN 0.897 nan 8.150 nan 0.000 0.504 21 L N -0.234 121.148 121.223 0.264 0.000 2.418 21 L HA 0.225 4.565 4.340 -0.000 0.000 0.265 21 L C 0.034 177.059 176.870 0.258 0.000 1.143 21 L CA -0.361 54.596 54.840 0.196 0.000 0.809 21 L CB 0.627 42.726 42.059 0.066 0.000 1.124 21 L HN 0.762 nan 8.230 nan 0.000 0.456 22 D N 0.217 120.748 120.400 0.218 0.000 2.393 22 D HA 0.056 4.696 4.640 -0.000 0.000 0.232 22 D C 1.150 177.561 176.300 0.186 0.000 1.192 22 D CA 0.139 54.232 54.000 0.154 0.000 0.882 22 D CB 0.401 41.271 40.800 0.117 0.000 1.038 22 D HN 0.423 nan 8.370 nan 0.000 0.499 23 H N 1.624 120.677 119.070 -0.029 0.000 2.457 23 H HA -0.100 4.456 4.556 -0.000 0.000 0.297 23 H C 1.560 176.828 175.328 -0.099 0.000 1.092 23 H CA 0.715 56.712 56.048 -0.085 0.000 1.309 23 H CB 0.534 30.241 29.762 -0.092 0.000 1.382 23 H HN 0.344 nan 8.280 nan 0.000 0.535 24 S N -0.172 115.555 115.700 0.046 0.000 2.383 24 S HA -0.160 4.310 4.470 -0.000 0.000 0.227 24 S C 2.335 176.897 174.600 -0.064 0.000 1.026 24 S CA 1.088 59.267 58.200 -0.035 0.000 0.981 24 S CB -0.111 63.067 63.200 -0.037 0.000 0.818 24 S HN 0.358 nan 8.310 nan 0.000 0.472 25 S N 0.727 116.417 115.700 -0.017 0.000 2.387 25 S HA -0.041 4.429 4.470 -0.000 0.000 0.226 25 S C 1.872 176.476 174.600 0.007 0.000 1.026 25 S CA 0.900 59.093 58.200 -0.012 0.000 0.972 25 S CB -0.272 62.967 63.200 0.066 0.000 0.814 25 S HN 0.291 nan 8.310 nan 0.000 0.477 26 V N 2.337 122.254 119.914 0.005 0.000 2.343 26 V HA -0.118 4.002 4.120 -0.000 0.000 0.247 26 V C 2.683 178.782 176.094 0.007 0.000 1.051 26 V CA 2.122 64.429 62.300 0.012 0.000 1.036 26 V CB -0.757 30.940 31.823 -0.209 0.000 0.654 26 V HN 0.492 nan 8.190 nan 0.000 0.451 27 R N 0.069 120.517 120.500 -0.085 0.000 2.083 27 R HA -0.185 4.155 4.340 -0.000 0.000 0.237 27 R C 2.545 178.836 176.300 -0.014 0.000 1.137 27 R CA 1.797 57.850 56.100 -0.078 0.000 0.951 27 R CB -0.207 29.973 30.300 -0.201 0.000 0.851 27 R HN 0.428 nan 8.270 nan 0.000 0.434 28 R N -0.695 119.731 120.500 -0.123 0.000 2.081 28 R HA -0.072 4.268 4.340 -0.000 0.000 0.235 28 R C 2.388 178.652 176.300 -0.060 0.000 1.131 28 R CA 1.283 57.253 56.100 -0.216 0.000 0.960 28 R CB -0.543 29.357 30.300 -0.668 0.000 0.856 28 R HN 0.413 nan 8.270 nan 0.000 0.436 29 G N 0.818 109.605 108.800 -0.022 0.000 2.450 29 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.220 29 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.220 29 G C 1.218 175.895 174.900 -0.371 0.000 1.130 29 G CA 0.501 45.611 45.100 0.017 0.000 0.760 29 G HN 0.312 nan 8.290 nan 0.000 0.557 30 F N 1.318 120.845 119.950 -0.705 0.000 2.102 30 F HA -0.049 4.478 4.527 -0.000 0.000 0.298 30 F C 2.852 178.383 175.800 -0.448 0.000 1.105 30 F CA 1.937 59.302 58.000 -1.059 0.000 1.239 30 F CB -0.386 38.312 39.000 -0.504 0.000 0.991 30 F HN 0.214 nan 8.300 nan 0.000 0.474 31 Q N 0.037 119.628 119.800 -0.350 0.000 2.061 31 Q HA -0.191 4.149 4.340 -0.000 0.000 0.204 31 Q C 2.348 178.167 176.000 -0.302 0.000 0.984 31 Q CA 2.166 57.787 55.803 -0.304 0.000 0.846 31 Q CB -0.607 28.146 28.738 0.025 0.000 0.902 31 Q HN 0.389 nan 8.270 nan 0.000 0.421 32 V N 0.327 120.148 119.914 -0.154 0.000 2.233 32 V HA -0.318 3.802 4.120 -0.000 0.000 0.247 32 V C 1.986 177.949 176.094 -0.217 0.000 1.050 32 V CA 2.234 64.464 62.300 -0.117 0.000 1.010 32 V CB -0.842 30.988 31.823 0.011 0.000 0.637 32 V HN 0.401 nan 8.190 nan 0.000 0.444 33 Y N 1.414 121.506 120.300 -0.348 0.000 2.081 33 Y HA -0.324 4.226 4.550 -0.000 0.000 0.280 33 Y C 2.710 178.381 175.900 -0.381 0.000 1.163 33 Y CA 2.546 60.468 58.100 -0.297 0.000 1.135 33 Y CB -0.397 37.888 38.460 -0.291 0.000 0.970 33 Y HN 0.181 nan 8.280 nan 0.000 0.498 34 K N -0.054 119.869 120.400 -0.795 0.000 2.063 34 K HA -0.246 4.074 4.320 -0.000 0.000 0.208 34 K C 1.850 178.123 176.600 -0.544 0.000 1.048 34 K CA 2.179 57.984 56.287 -0.803 0.000 0.928 34 K CB -0.219 31.695 32.500 -0.975 0.000 0.713 34 K HN 0.550 nan 8.250 nan 0.000 0.442 35 Q N -0.558 118.987 119.800 -0.425 0.000 2.408 35 Q HA 0.038 4.378 4.340 -0.000 0.000 0.205 35 Q C 1.446 177.290 176.000 -0.261 0.000 0.919 35 Q CA 0.210 55.839 55.803 -0.290 0.000 0.932 35 Q CB 0.988 29.593 28.738 -0.221 0.000 1.058 35 Q HN 0.135 nan 8.270 nan 0.000 0.517 36 V N -1.655 118.087 119.914 -0.286 0.000 3.264 36 V HA -0.106 4.014 4.120 -0.000 0.000 0.217 36 V C 1.872 177.846 176.094 -0.201 0.000 1.236 36 V CA 0.493 62.662 62.300 -0.219 0.000 1.287 36 V CB -0.190 31.522 31.823 -0.185 0.000 1.241 36 V HN 0.325 nan 8.190 nan 0.000 0.518 37 C N 1.623 120.803 119.300 -0.200 0.000 2.440 37 C HA -0.088 4.372 4.460 -0.000 0.000 0.278 37 C C 3.135 177.999 174.990 -0.210 0.000 1.295 37 C CA 1.168 60.147 59.018 -0.066 0.000 1.738 37 C CB -1.180 26.638 27.740 0.130 0.000 1.987 37 C HN 0.728 nan 8.230 nan 0.000 0.492 38 S N 1.940 117.201 115.700 -0.732 0.000 2.528 38 S HA -0.031 4.439 4.470 -0.000 0.000 0.244 38 S C 1.699 176.114 174.600 -0.308 0.000 0.982 38 S CA 1.180 58.967 58.200 -0.689 0.000 0.953 38 S CB -0.413 62.211 63.200 -0.960 0.000 0.754 38 S HN 0.650 nan 8.310 nan 0.000 0.529 39 A N 0.131 122.802 122.820 -0.248 0.000 1.968 39 A HA 0.075 4.395 4.320 -0.000 0.000 0.217 39 A C 2.098 179.571 177.584 -0.184 0.000 1.169 39 A CA 1.204 53.126 52.037 -0.192 0.000 0.638 39 A CB -0.798 18.116 19.000 -0.143 0.000 0.812 39 A HN 0.780 nan 8.150 nan 0.000 0.446 40 C N -2.249 116.975 119.300 -0.126 0.000 3.730 40 C HA 0.343 4.803 4.460 -0.000 0.000 0.397 40 C C 0.341 175.272 174.990 -0.099 0.000 1.468 40 C CA -0.793 58.180 59.018 -0.075 0.000 1.931 40 C CB -0.733 26.947 27.740 -0.100 0.000 2.773 40 C HN 0.512 nan 8.230 nan 0.000 0.692 41 H N 2.283 121.418 119.070 0.107 0.000 2.504 41 H HA 0.421 4.977 4.556 -0.000 0.000 0.322 41 H C 0.055 175.551 175.328 0.279 0.000 1.055 41 H CA 0.365 56.540 56.048 0.212 0.000 1.231 41 H CB 1.747 31.671 29.762 0.269 0.000 1.417 41 H HN 0.383 nan 8.280 nan 0.000 0.472 42 S N 2.637 118.560 115.700 0.372 0.000 2.610 42 S HA 0.404 4.874 4.470 -0.000 0.000 0.273 42 S C 0.428 175.218 174.600 0.318 0.000 1.274 42 S CA -0.910 57.478 58.200 0.314 0.000 1.023 42 S CB 1.613 64.936 63.200 0.206 0.000 0.962 42 S HN 0.703 nan 8.310 nan 0.000 0.523 43 M N 2.189 121.959 119.600 0.283 0.000 2.720 43 M HA 0.283 4.763 4.480 -0.000 0.000 0.250 43 M C -0.554 175.789 176.300 0.071 0.000 1.280 43 M CA -0.351 55.035 55.300 0.144 0.000 0.579 43 M CB 0.381 33.023 32.600 0.070 0.000 1.469 43 M HN 0.722 nan 8.290 nan 0.000 0.416 44 D N 0.980 121.375 120.400 -0.008 0.000 2.190 44 D HA -0.182 4.458 4.640 -0.000 0.000 0.200 44 D C 0.672 176.728 176.300 -0.406 0.000 0.992 44 D CA 1.889 55.750 54.000 -0.231 0.000 0.854 44 D CB -0.033 40.519 40.800 -0.414 0.000 0.936 44 D HN 0.629 nan 8.370 nan 0.000 0.462 45 Y N 0.012 120.259 120.300 -0.090 0.000 2.490 45 Y HA 0.127 4.677 4.550 -0.000 0.000 0.281 45 Y C 0.668 176.517 175.900 -0.084 0.000 1.174 45 Y CA -0.178 57.862 58.100 -0.100 0.000 1.295 45 Y CB 0.519 38.890 38.460 -0.150 0.000 1.062 45 Y HN -0.275 nan 8.280 nan 0.000 0.522 46 V N 0.202 120.026 119.914 -0.150 0.000 2.581 46 V HA 0.802 4.922 4.120 -0.000 0.000 0.303 46 V C 0.005 175.573 176.094 -0.877 0.000 1.041 46 V CA -1.192 60.797 62.300 -0.517 0.000 0.907 46 V CB 1.367 32.749 31.823 -0.735 0.000 0.994 46 V HN 0.104 nan 8.190 nan 0.000 0.442 47 A N 2.261 124.556 122.820 -0.874 0.000 2.384 47 A HA 0.802 5.122 4.320 -0.000 0.000 0.312 47 A C 0.199 177.481 177.584 -0.503 0.000 1.113 47 A CA -0.520 50.978 52.037 -0.899 0.000 0.779 47 A CB 0.776 19.128 19.000 -1.080 0.000 1.307 47 A HN 0.641 nan 8.150 nan 0.000 0.436 48 F N 0.602 120.501 119.950 -0.085 0.000 2.161 48 F HA -0.231 4.296 4.527 -0.000 0.000 0.300 48 F C 2.675 178.457 175.800 -0.030 0.000 1.089 48 F CA 2.267 60.323 58.000 0.093 0.000 1.282 48 F CB -0.176 38.883 39.000 0.097 0.000 1.010 48 F HN 0.778 nan 8.300 nan 0.000 0.485 49 R N 0.530 121.079 120.500 0.081 0.000 2.152 49 R HA -0.152 4.188 4.340 -0.000 0.000 0.232 49 R C 1.563 177.878 176.300 0.025 0.000 1.117 49 R CA 1.664 57.783 56.100 0.032 0.000 0.981 49 R CB -0.924 29.370 30.300 -0.010 0.000 0.870 49 R HN 0.248 nan 8.270 nan 0.000 0.451 50 N N 1.211 119.910 118.700 -0.001 0.000 2.289 50 N HA -0.100 4.640 4.740 -0.000 0.000 0.184 50 N C 1.794 177.439 175.510 0.225 0.000 1.016 50 N CA 1.125 54.232 53.050 0.095 0.000 0.872 50 N CB -0.077 38.436 38.487 0.043 0.000 0.973 50 N HN 0.351 nan 8.380 nan 0.000 0.433 51 L N 0.854 122.140 121.223 0.106 0.000 2.156 51 L HA 0.057 4.397 4.340 -0.000 0.000 0.208 51 L C 0.804 177.677 176.870 0.005 0.000 1.095 51 L CA 0.249 55.070 54.840 -0.032 0.000 0.770 51 L CB -0.282 41.626 42.059 -0.252 0.000 0.914 51 L HN 0.015 nan 8.230 nan 0.000 0.439 52 I N 1.189 121.781 120.570 0.038 0.000 2.821 52 I HA -0.095 4.075 4.170 -0.000 0.000 0.294 52 I C 1.471 177.618 176.117 0.051 0.000 1.210 52 I CA 0.990 62.318 61.300 0.047 0.000 1.430 52 I CB -0.087 37.940 38.000 0.044 0.000 1.356 52 I HN 0.411 nan 8.210 nan 0.000 0.563 53 G N 3.922 112.749 108.800 0.044 0.000 2.184 53 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.264 53 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.264 53 G C 0.510 175.450 174.900 0.067 0.000 0.975 53 G CA 0.408 45.540 45.100 0.053 0.000 0.642 53 G HN 0.499 nan 8.290 nan 0.000 0.536 54 V N -0.520 119.401 119.914 0.011 0.000 2.948 54 V HA 0.264 4.384 4.120 -0.000 0.000 0.234 54 V C 2.191 178.158 176.094 -0.212 0.000 1.205 54 V CA 2.532 64.774 62.300 -0.098 0.000 1.234 54 V CB 0.466 32.160 31.823 -0.215 0.000 1.020 54 V HN 0.876 nan 8.190 nan 0.000 0.491 55 T N -3.258 111.173 114.554 -0.205 0.000 2.993 55 T HA 0.323 4.673 4.350 -0.000 0.000 0.260 55 T C 0.260 174.792 174.700 -0.280 0.000 0.939 55 T CA 0.066 62.029 62.100 -0.229 0.000 0.886 55 T CB 0.247 68.956 68.868 -0.266 0.000 1.209 55 T HN 0.448 nan 8.240 nan 0.000 0.518 56 H N 0.477 119.448 119.070 -0.165 0.000 2.894 56 H HA 0.724 5.280 4.556 -0.000 0.000 0.368 56 H C -0.494 174.798 175.328 -0.060 0.000 1.181 56 H CA -0.507 55.474 56.048 -0.112 0.000 1.146 56 H CB 1.588 31.263 29.762 -0.145 0.000 1.839 56 H HN -0.030 nan 8.280 nan 0.000 0.557 57 T N 0.208 114.817 114.554 0.092 0.000 2.882 57 T HA 0.017 4.367 4.350 -0.000 0.000 0.287 57 T C 1.444 176.180 174.700 0.060 0.000 1.014 57 T CA -0.320 61.811 62.100 0.051 0.000 1.049 57 T CB 0.897 69.784 68.868 0.032 0.000 1.001 57 T HN 0.750 nan 8.240 nan 0.000 0.525 58 E N 1.252 121.475 120.200 0.039 0.000 2.077 58 E HA -0.146 4.204 4.350 -0.000 0.000 0.193 58 E C 2.198 178.814 176.600 0.027 0.000 0.989 58 E CA 1.269 57.689 56.400 0.032 0.000 0.800 58 E CB -0.211 29.503 29.700 0.023 0.000 0.746 58 E HN 0.697 nan 8.360 nan 0.000 0.452 59 A N 0.956 123.791 122.820 0.025 0.000 1.902 59 A HA -0.237 4.083 4.320 -0.000 0.000 0.217 59 A C 1.981 179.580 177.584 0.026 0.000 1.181 59 A CA 1.727 53.775 52.037 0.019 0.000 0.623 59 A CB -0.556 18.454 19.000 0.016 0.000 0.818 59 A HN 0.368 nan 8.150 nan 0.000 0.443 60 E N -0.337 119.893 120.200 0.051 0.000 2.051 60 E HA -0.138 4.212 4.350 -0.000 0.000 0.192 60 E C 2.366 179.000 176.600 0.056 0.000 0.991 60 E CA 1.010 57.461 56.400 0.084 0.000 0.799 60 E CB -0.301 29.498 29.700 0.164 0.000 0.748 60 E HN 0.617 nan 8.360 nan 0.000 0.449 61 A N 1.669 124.511 122.820 0.038 0.000 1.902 61 A HA -0.235 4.085 4.320 -0.000 0.000 0.217 61 A C 2.063 179.637 177.584 -0.016 0.000 1.181 61 A CA 1.611 53.653 52.037 0.008 0.000 0.623 61 A CB -0.395 18.624 19.000 0.031 0.000 0.818 61 A HN 0.061 nan 8.150 nan 0.000 0.443 62 K N -0.367 120.020 120.400 -0.021 0.000 2.097 62 K HA -0.103 4.217 4.320 -0.000 0.000 0.206 62 K C 2.134 178.678 176.600 -0.094 0.000 1.049 62 K CA 1.178 57.430 56.287 -0.058 0.000 0.933 62 K CB -0.291 32.191 32.500 -0.029 0.000 0.717 62 K HN 0.393 nan 8.250 nan 0.000 0.442 63 A N 1.236 124.023 122.820 -0.055 0.000 1.898 63 A HA -0.102 4.218 4.320 -0.000 0.000 0.216 63 A C 2.097 179.629 177.584 -0.087 0.000 1.181 63 A CA 1.035 53.041 52.037 -0.052 0.000 0.620 63 A CB -0.542 18.453 19.000 -0.008 0.000 0.819 63 A HN 0.302 nan 8.150 nan 0.000 0.442 64 L N -0.733 120.447 121.223 -0.071 0.000 2.042 64 L HA -0.232 4.108 4.340 -0.000 0.000 0.210 64 L C 3.051 179.684 176.870 -0.395 0.000 1.076 64 L CA 1.175 55.985 54.840 -0.051 0.000 0.749 64 L CB -0.393 41.751 42.059 0.141 0.000 0.893 64 L HN 0.459 nan 8.230 nan 0.000 0.432 65 A N -0.487 121.865 122.820 -0.780 0.000 1.968 65 A HA -0.170 4.149 4.320 -0.000 0.000 0.217 65 A C 2.055 179.304 177.584 -0.559 0.000 1.169 65 A CA 1.232 52.474 52.037 -1.325 0.000 0.638 65 A CB -0.320 18.077 19.000 -1.005 0.000 0.812 65 A HN 0.467 nan 8.150 nan 0.000 0.446 66 E N -0.053 119.963 120.200 -0.307 0.000 2.347 66 E HA -0.123 4.227 4.350 -0.000 0.000 0.196 66 E C 1.386 177.917 176.600 -0.115 0.000 1.008 66 E CA 0.694 56.997 56.400 -0.162 0.000 0.852 66 E CB -0.097 29.540 29.700 -0.104 0.000 0.783 66 E HN 0.710 nan 8.360 nan 0.000 0.505 67 E N 0.518 120.645 120.200 -0.122 0.000 2.409 67 E HA -0.044 4.306 4.350 -0.000 0.000 0.198 67 E C -0.047 176.524 176.600 -0.048 0.000 1.024 67 E CA 0.232 56.594 56.400 -0.064 0.000 0.861 67 E CB 0.425 30.101 29.700 -0.040 0.000 0.788 67 E HN -0.017 nan 8.360 nan 0.000 0.521 68 V N 1.662 121.534 119.914 -0.070 0.000 2.581 68 V HA 0.176 4.296 4.120 -0.000 0.000 0.303 68 V C 0.078 176.164 176.094 -0.012 0.000 1.041 68 V CA -0.794 61.495 62.300 -0.017 0.000 0.907 68 V CB 1.987 33.834 31.823 0.040 0.000 0.994 68 V HN -0.022 nan 8.190 nan 0.000 0.442 69 E N 2.664 122.869 120.200 0.008 0.000 2.156 69 E HA 0.494 4.844 4.350 -0.000 0.000 0.279 69 E C -0.638 175.974 176.600 0.020 0.000 0.965 69 E CA -0.168 56.240 56.400 0.013 0.000 0.789 69 E CB 2.089 31.798 29.700 0.015 0.000 1.098 69 E HN 0.621 nan 8.360 nan 0.000 0.397 70 V N 0.927 120.850 119.914 0.014 0.000 2.919 70 V HA 0.446 4.566 4.120 -0.000 0.000 0.316 70 V C -0.362 175.701 176.094 -0.051 0.000 1.077 70 V CA -0.969 61.333 62.300 0.005 0.000 0.977 70 V CB 1.976 33.814 31.823 0.024 0.000 1.039 70 V HN 0.626 nan 8.190 nan 0.000 0.441 71 Q N 2.278 122.032 119.800 -0.076 0.000 2.322 71 Q HA 0.372 4.712 4.340 -0.000 0.000 0.256 71 Q C -0.975 174.868 176.000 -0.260 0.000 0.960 71 Q CA -0.295 55.411 55.803 -0.160 0.000 0.934 71 Q CB 1.095 29.771 28.738 -0.103 0.000 1.200 71 Q HN 0.969 nan 8.270 nan 0.000 0.435 72 D N 1.933 122.004 120.400 -0.549 0.000 2.616 72 D HA 0.844 5.484 4.640 -0.000 0.000 0.260 72 D C -0.306 175.485 176.300 -0.848 0.000 1.158 72 D CA 0.618 54.238 54.000 -0.635 0.000 1.085 72 D CB 1.662 42.074 40.800 -0.647 0.000 1.222 72 D HN 0.779 nan 8.370 nan 0.000 0.626 73 G N -0.168 108.325 108.800 -0.511 0.000 2.384 73 G HA2 0.084 4.044 3.960 -0.000 0.000 0.668 73 G HA3 0.084 4.044 3.960 -0.000 0.000 0.668 73 G C -2.522 172.374 174.900 -0.008 0.000 1.280 73 G CA -0.510 44.512 45.100 -0.130 0.000 0.992 73 G HN 0.538 nan 8.290 nan 0.000 0.512 74 P HA 0.442 nan 4.420 nan 0.000 0.274 74 P C -0.362 177.068 177.300 0.218 0.000 1.246 74 P CA 0.295 63.468 63.100 0.123 0.000 0.795 74 P CB 0.917 32.662 31.700 0.075 0.000 1.006 75 D N 0.114 120.663 120.400 0.248 0.000 2.446 75 D HA 0.055 4.695 4.640 -0.000 0.000 0.288 75 D C 1.081 177.427 176.300 0.077 0.000 1.195 75 D CA -0.160 53.940 54.000 0.167 0.000 1.095 75 D CB -0.330 40.512 40.800 0.069 0.000 1.153 75 D HN 0.173 nan 8.370 nan 0.000 0.568 76 E N -0.648 119.569 120.200 0.027 0.000 2.051 76 E HA -0.100 4.250 4.350 -0.000 0.000 0.192 76 E C 1.115 177.729 176.600 0.024 0.000 0.991 76 E CA 1.201 57.611 56.400 0.017 0.000 0.799 76 E CB -0.419 29.279 29.700 -0.003 0.000 0.748 76 E HN 0.351 nan 8.360 nan 0.000 0.449 77 N N 0.175 118.890 118.700 0.025 0.000 2.362 77 N HA 0.077 4.817 4.740 -0.000 0.000 0.204 77 N C 0.413 175.945 175.510 0.038 0.000 1.166 77 N CA 0.833 53.899 53.050 0.026 0.000 0.831 77 N CB 0.853 39.352 38.487 0.021 0.000 1.008 77 N HN 0.268 nan 8.380 nan 0.000 0.472 78 G N 1.020 109.850 108.800 0.051 0.000 2.246 78 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.273 78 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.273 78 G C -0.304 174.635 174.900 0.065 0.000 1.055 78 G CA -0.005 45.128 45.100 0.055 0.000 0.851 78 G HN 0.235 nan 8.290 nan 0.000 0.500 79 E N -0.609 119.648 120.200 0.096 0.000 2.202 79 E HA 0.598 4.948 4.350 -0.000 0.000 0.272 79 E C 0.981 177.684 176.600 0.172 0.000 0.951 79 E CA -0.726 55.741 56.400 0.112 0.000 0.813 79 E CB 1.564 31.328 29.700 0.108 0.000 1.151 79 E HN 0.336 nan 8.360 nan 0.000 0.398 80 L N 2.438 123.726 121.223 0.109 0.000 2.456 80 L HA 0.453 4.793 4.340 -0.000 0.000 0.257 80 L C 0.065 177.022 176.870 0.145 0.000 1.162 80 L CA -0.429 54.433 54.840 0.037 0.000 0.808 80 L CB 0.168 42.214 42.059 -0.021 0.000 1.136 80 L HN 0.490 nan 8.230 nan 0.000 0.466 81 F N -1.090 118.868 119.950 0.013 0.000 2.741 81 F HA 0.600 5.127 4.527 -0.000 0.000 0.311 81 F C -1.147 174.660 175.800 0.012 0.000 1.149 81 F CA -1.422 56.585 58.000 0.011 0.000 0.930 81 F CB 0.931 39.937 39.000 0.009 0.000 1.312 81 F HN 0.070 nan 8.300 nan 0.000 0.450 82 M N 2.191 121.935 119.600 0.241 0.000 2.368 82 M HA 0.650 5.130 4.480 -0.000 0.000 0.311 82 M C -0.389 176.069 176.300 0.264 0.000 1.168 82 M CA -0.338 55.039 55.300 0.128 0.000 1.044 82 M CB 1.683 34.339 32.600 0.094 0.000 1.506 82 M HN 0.942 nan 8.290 nan 0.000 0.475 83 R N 0.575 121.156 120.500 0.134 0.000 2.690 83 R HA 0.652 4.992 4.340 -0.000 0.000 0.269 83 R C -3.223 173.117 176.300 0.066 0.000 1.037 83 R CA -1.428 54.763 56.100 0.151 0.000 0.877 83 R CB 1.321 31.752 30.300 0.218 0.000 1.255 83 R HN 0.316 nan 8.270 nan 0.000 0.467 84 P HA 0.118 nan 4.420 nan 0.000 0.275 84 P C -0.070 177.223 177.300 -0.010 0.000 1.228 84 P CA 0.076 63.179 63.100 0.006 0.000 0.786 84 P CB 1.081 32.780 31.700 -0.002 0.000 0.927 85 G N 2.839 111.609 108.800 -0.051 0.000 2.527 85 G HA2 0.289 4.249 3.960 -0.000 0.000 0.248 85 G HA3 0.289 4.249 3.960 -0.000 0.000 0.248 85 G C -0.394 174.443 174.900 -0.104 0.000 1.231 85 G CA -0.481 44.573 45.100 -0.076 0.000 0.838 85 G HN 0.432 nan 8.290 nan 0.000 0.570 86 K N 0.377 120.738 120.400 -0.065 0.000 2.295 86 K HA 0.338 4.658 4.320 -0.000 0.000 0.239 86 K C 1.406 177.982 176.600 -0.041 0.000 0.991 86 K CA -0.848 55.409 56.287 -0.050 0.000 0.845 86 K CB 2.462 34.962 32.500 -0.002 0.000 1.197 86 K HN 0.462 nan 8.250 nan 0.000 0.441 87 I N -1.650 118.910 120.570 -0.016 0.000 3.083 87 I HA -0.179 3.991 4.170 -0.000 0.000 0.273 87 I C 1.377 177.530 176.117 0.061 0.000 1.297 87 I CA 1.176 62.513 61.300 0.061 0.000 1.452 87 I CB -0.324 37.704 38.000 0.046 0.000 1.078 87 I HN 0.476 nan 8.210 nan 0.000 0.484 88 S N -0.746 114.968 115.700 0.022 0.000 2.558 88 S HA 0.098 4.568 4.470 -0.000 0.000 0.217 88 S C 0.524 175.099 174.600 -0.042 0.000 0.975 88 S CA -0.385 57.801 58.200 -0.023 0.000 0.912 88 S CB -0.449 62.761 63.200 0.016 0.000 0.776 88 S HN 0.394 nan 8.310 nan 0.000 0.526 89 D N 1.176 121.618 120.400 0.070 0.000 2.329 89 D HA 0.316 4.956 4.640 -0.000 0.000 0.246 89 D C -0.642 175.711 176.300 0.088 0.000 1.111 89 D CA 0.013 54.114 54.000 0.167 0.000 0.941 89 D CB 0.451 41.396 40.800 0.242 0.000 1.169 89 D HN 0.232 nan 8.370 nan 0.000 0.441 90 Y N 0.002 120.388 120.300 0.142 0.000 2.403 90 Y HA 0.211 4.761 4.550 -0.000 0.000 0.323 90 Y C 0.747 176.751 175.900 0.174 0.000 1.226 90 Y CA -0.921 57.180 58.100 0.002 0.000 1.235 90 Y CB 0.456 38.858 38.460 -0.096 0.000 1.248 90 Y HN 0.158 nan 8.280 nan 0.000 0.489 91 F N 2.548 122.500 119.950 0.004 0.000 2.623 91 F HA 0.052 4.579 4.527 -0.000 0.000 0.386 91 F C -1.763 174.129 175.800 0.153 0.000 1.068 91 F CA -2.698 55.308 58.000 0.010 0.000 1.265 91 F CB -0.925 38.101 39.000 0.042 0.000 1.026 91 F HN 0.224 nan 8.300 nan 0.000 0.568 92 P HA 0.046 nan 4.420 nan 0.000 0.266 92 P C -0.575 176.818 177.300 0.154 0.000 1.195 92 P CA -0.140 63.093 63.100 0.222 0.000 0.768 92 P CB 0.476 32.280 31.700 0.174 0.000 0.838 93 K N 4.058 124.514 120.400 0.094 0.000 2.249 93 K HA 0.178 4.498 4.320 -0.000 0.000 0.280 93 K C -1.582 174.986 176.600 -0.053 0.000 1.033 93 K CA -1.254 55.064 56.287 0.052 0.000 0.946 93 K CB 0.238 32.769 32.500 0.052 0.000 1.005 93 K HN 0.325 nan 8.250 nan 0.000 0.469 94 P HA -0.073 nan 4.420 nan 0.000 0.220 94 P C -0.836 176.021 177.300 -0.739 0.000 1.152 94 P CA 1.076 63.857 63.100 -0.532 0.000 0.812 94 P CB 0.253 31.507 31.700 -0.743 0.000 0.792 95 Y N -3.408 116.905 120.300 0.021 0.000 2.512 95 Y HA 0.335 4.885 4.550 -0.000 0.000 0.348 95 Y C -1.637 174.273 175.900 0.017 0.000 0.990 95 Y CA -2.548 55.560 58.100 0.014 0.000 1.033 95 Y CB 0.370 38.834 38.460 0.007 0.000 1.259 95 Y HN -0.277 nan 8.280 nan 0.000 0.461 96 P HA -0.138 nan 4.420 nan 0.000 0.215 96 P C -0.806 176.546 177.300 0.086 0.000 1.153 96 P CA 1.702 64.858 63.100 0.094 0.000 0.853 96 P CB 0.217 31.962 31.700 0.075 0.000 0.788 97 N N -5.091 113.669 118.700 0.101 0.000 2.934 97 N HA 0.179 4.919 4.740 -0.000 0.000 0.253 97 N C -2.618 172.926 175.510 0.056 0.000 1.466 97 N CA -1.946 51.145 53.050 0.067 0.000 0.858 97 N CB -0.237 38.273 38.487 0.039 0.000 1.459 97 N HN -0.269 nan 8.380 nan 0.000 0.532 98 P HA -0.139 nan 4.420 nan 0.000 0.216 98 P C 0.393 177.668 177.300 -0.042 0.000 1.150 98 P CA 1.502 64.605 63.100 0.005 0.000 0.837 98 P CB 0.339 32.052 31.700 0.021 0.000 0.786 99 E N 0.744 120.930 120.200 -0.024 0.000 2.058 99 E HA -0.144 4.206 4.350 -0.000 0.000 0.194 99 E C 2.344 178.901 176.600 -0.072 0.000 0.997 99 E CA 1.857 58.236 56.400 -0.036 0.000 0.801 99 E CB -1.308 28.384 29.700 -0.014 0.000 0.746 99 E HN 0.252 nan 8.360 nan 0.000 0.450 100 A N 0.719 123.501 122.820 -0.063 0.000 1.969 100 A HA -0.004 4.316 4.320 -0.000 0.000 0.218 100 A C 2.327 179.724 177.584 -0.312 0.000 1.169 100 A CA 1.678 53.664 52.037 -0.086 0.000 0.635 100 A CB -0.717 18.300 19.000 0.027 0.000 0.810 100 A HN 0.277 nan 8.150 nan 0.000 0.445 101 A N 0.064 122.610 122.820 -0.457 0.000 1.877 101 A HA -0.157 4.163 4.320 -0.000 0.000 0.216 101 A C 2.252 179.481 177.584 -0.592 0.000 1.186 101 A CA 1.519 52.944 52.037 -1.020 0.000 0.620 101 A CB -0.461 18.222 19.000 -0.529 0.000 0.822 101 A HN 0.536 nan 8.150 nan 0.000 0.443 102 R N -0.551 119.777 120.500 -0.286 0.000 2.081 102 R HA -0.052 4.288 4.340 -0.000 0.000 0.235 102 R C 2.442 178.653 176.300 -0.149 0.000 1.131 102 R CA 1.099 57.100 56.100 -0.165 0.000 0.960 102 R CB -0.500 29.748 30.300 -0.086 0.000 0.856 102 R HN 0.505 nan 8.270 nan 0.000 0.436 103 A N 1.140 123.870 122.820 -0.150 0.000 1.986 103 A HA -0.132 4.188 4.320 -0.000 0.000 0.220 103 A C 2.051 179.575 177.584 -0.101 0.000 1.171 103 A CA 1.867 53.844 52.037 -0.100 0.000 0.640 103 A CB -0.359 18.594 19.000 -0.078 0.000 0.811 103 A HN 0.400 nan 8.150 nan 0.000 0.451 104 A N -1.645 121.070 122.820 -0.175 0.000 2.423 104 A HA 0.278 4.598 4.320 -0.000 0.000 0.246 104 A C 0.778 178.306 177.584 -0.093 0.000 1.278 104 A CA -0.040 51.931 52.037 -0.111 0.000 0.903 104 A CB -0.019 18.938 19.000 -0.072 0.000 0.997 104 A HN 0.431 nan 8.150 nan 0.000 0.510 105 N N 1.017 119.650 118.700 -0.111 0.000 2.390 105 N HA 0.045 4.785 4.740 -0.000 0.000 0.259 105 N C -0.902 174.587 175.510 -0.035 0.000 1.395 105 N CA -0.222 52.787 53.050 -0.068 0.000 0.852 105 N CB 0.401 38.830 38.487 -0.097 0.000 1.371 105 N HN 0.273 nan 8.380 nan 0.000 0.491 106 N N 0.813 119.497 118.700 -0.027 0.000 2.756 106 N HA -0.168 4.572 4.740 -0.000 0.000 0.248 106 N C 0.906 176.412 175.510 -0.007 0.000 1.062 106 N CA 1.091 54.138 53.050 -0.006 0.000 0.696 106 N CB -1.372 37.126 38.487 0.018 0.000 0.946 106 N HN 0.617 nan 8.380 nan 0.000 0.548 107 G N -1.819 106.966 108.800 -0.025 0.000 2.175 107 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.265 107 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.265 107 G C 0.294 175.189 174.900 -0.008 0.000 0.979 107 G CA 1.183 46.273 45.100 -0.017 0.000 0.663 107 G HN 1.187 nan 8.290 nan 0.000 0.533 108 A N -0.591 122.221 122.820 -0.014 0.000 2.306 108 A HA 0.800 5.120 4.320 -0.000 0.000 0.314 108 A C -0.200 177.370 177.584 -0.022 0.000 1.164 108 A CA -0.394 51.645 52.037 0.004 0.000 0.822 108 A CB 1.345 20.351 19.000 0.010 0.000 1.130 108 A HN 1.340 nan 8.150 nan 0.000 0.496 109 L N 4.546 125.777 121.223 0.013 0.000 2.295 109 L HA 0.494 4.834 4.340 -0.000 0.000 0.281 109 L C -2.238 174.667 176.870 0.059 0.000 1.018 109 L CA -2.058 52.788 54.840 0.009 0.000 0.841 109 L CB 1.256 43.333 42.059 0.031 0.000 1.218 109 L HN 0.460 nan 8.230 nan 0.000 0.424 110 P HA 0.252 nan 4.420 nan 0.000 0.276 110 P C -2.704 174.734 177.300 0.229 0.000 1.264 110 P CA -1.070 62.067 63.100 0.062 0.000 0.769 110 P CB 0.201 31.689 31.700 -0.352 0.000 0.840 111 P HA 0.035 nan 4.420 nan 0.000 0.272 111 P C -0.064 177.446 177.300 0.350 0.000 1.223 111 P CA -0.041 63.231 63.100 0.286 0.000 0.784 111 P CB 0.985 32.822 31.700 0.228 0.000 0.923 112 D N 1.510 122.064 120.400 0.258 0.000 2.455 112 D HA 0.002 4.642 4.640 -0.000 0.000 0.241 112 D C 0.833 177.245 176.300 0.187 0.000 1.138 112 D CA 0.040 54.186 54.000 0.243 0.000 0.877 112 D CB 0.691 41.619 40.800 0.214 0.000 1.187 112 D HN 0.292 nan 8.370 nan 0.000 0.451 113 L N 2.868 124.176 121.223 0.141 0.000 2.592 113 L HA -0.019 4.321 4.340 -0.000 0.000 0.227 113 L C 2.376 179.213 176.870 -0.055 0.000 1.127 113 L CA -0.206 54.653 54.840 0.031 0.000 0.884 113 L CB -0.026 42.032 42.059 -0.002 0.000 1.065 113 L HN 0.312 nan 8.230 nan 0.000 0.457 114 S N -0.116 115.559 115.700 -0.042 0.000 2.387 114 S HA -0.192 4.278 4.470 -0.000 0.000 0.230 114 S C 1.143 175.431 174.600 -0.521 0.000 1.035 114 S CA 1.717 59.764 58.200 -0.255 0.000 1.014 114 S CB -0.201 62.963 63.200 -0.061 0.000 0.836 114 S HN 0.490 nan 8.310 nan 0.000 0.466 115 Y N -0.983 119.265 120.300 -0.086 0.000 2.641 115 Y HA 0.391 4.941 4.550 -0.000 0.000 0.248 115 Y C 1.338 177.183 175.900 -0.091 0.000 1.170 115 Y CA -0.782 57.240 58.100 -0.131 0.000 1.201 115 Y CB 0.066 38.430 38.460 -0.159 0.000 1.232 115 Y HN 0.073 nan 8.280 nan 0.000 0.537 116 I N 0.774 121.366 120.570 0.037 0.000 2.145 116 I HA -0.285 3.884 4.170 -0.000 0.000 0.244 116 I C 2.333 178.471 176.117 0.035 0.000 1.075 116 I CA 1.888 63.215 61.300 0.046 0.000 1.332 116 I CB -0.426 37.597 38.000 0.038 0.000 1.033 116 I HN 0.179 nan 8.210 nan 0.000 0.410 117 V N -1.249 118.661 119.914 -0.008 0.000 3.241 117 V HA -0.058 4.062 4.120 -0.000 0.000 0.269 117 V C 1.558 177.637 176.094 -0.026 0.000 1.151 117 V CA 1.845 64.136 62.300 -0.014 0.000 1.158 117 V CB -1.092 30.681 31.823 -0.084 0.000 0.764 117 V HN 0.443 nan 8.190 nan 0.000 0.508 118 N N 0.395 119.083 118.700 -0.020 0.000 2.227 118 N HA 0.378 5.118 4.740 -0.000 0.000 0.196 118 N C 1.468 176.931 175.510 -0.078 0.000 1.142 118 N CA 0.932 53.955 53.050 -0.045 0.000 0.887 118 N CB 0.920 39.396 38.487 -0.017 0.000 1.022 118 N HN 0.580 nan 8.380 nan 0.000 0.500 119 A N 0.233 123.027 122.820 -0.043 0.000 2.275 119 A HA 0.224 4.544 4.320 -0.000 0.000 0.212 119 A C 0.470 177.997 177.584 -0.095 0.000 1.201 119 A CA 0.379 52.378 52.037 -0.062 0.000 0.843 119 A CB 0.314 19.314 19.000 0.000 0.000 0.873 119 A HN -0.099 nan 8.150 nan 0.000 0.492 120 R N 0.031 120.466 120.500 -0.108 0.000 2.628 120 R HA 0.378 4.718 4.340 -0.000 0.000 0.288 120 R C -1.494 174.697 176.300 -0.180 0.000 0.980 120 R CA -0.646 55.354 56.100 -0.166 0.000 0.891 120 R CB 0.663 30.879 30.300 -0.140 0.000 1.188 120 R HN 0.428 nan 8.270 nan 0.000 0.450 121 H N -0.256 118.703 119.070 -0.185 0.000 2.848 121 H HA 0.271 4.827 4.556 -0.000 0.000 0.341 121 H C 1.448 176.733 175.328 -0.071 0.000 1.060 121 H CA 2.093 58.072 56.048 -0.115 0.000 1.444 121 H CB 0.789 30.476 29.762 -0.125 0.000 1.446 121 H HN 0.923 nan 8.280 nan 0.000 0.583 122 G N 1.338 110.223 108.800 0.143 0.000 2.279 122 G HA2 -0.186 3.773 3.960 -0.000 0.000 0.223 122 G HA3 -0.186 3.773 3.960 -0.000 0.000 0.223 122 G C 1.001 176.032 174.900 0.218 0.000 1.015 122 G CA 0.289 45.519 45.100 0.216 0.000 0.621 122 G HN 1.343 nan 8.290 nan 0.000 0.506 123 G N 1.224 110.113 108.800 0.148 0.000 2.596 123 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.295 123 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.295 123 G C 1.172 176.155 174.900 0.140 0.000 1.240 123 G CA 1.819 46.976 45.100 0.095 0.000 0.985 123 G HN 1.658 nan 8.290 nan 0.000 0.555 124 E N 0.635 120.823 120.200 -0.019 0.000 2.153 124 E HA -0.134 4.216 4.350 -0.000 0.000 0.194 124 E C 1.711 178.496 176.600 0.310 0.000 0.988 124 E CA 1.893 58.243 56.400 -0.083 0.000 0.811 124 E CB -0.418 28.801 29.700 -0.802 0.000 0.746 124 E HN 0.565 nan 8.360 nan 0.000 0.466 125 D N 0.420 121.098 120.400 0.464 0.000 2.144 125 D HA -0.149 4.491 4.640 -0.000 0.000 0.199 125 D C 1.760 178.320 176.300 0.432 0.000 0.984 125 D CA 1.012 55.402 54.000 0.651 0.000 0.834 125 D CB -0.461 40.704 40.800 0.609 0.000 0.955 125 D HN 0.301 nan 8.370 nan 0.000 0.465 126 Y N 1.601 122.038 120.300 0.229 0.000 2.109 126 Y HA -0.194 4.356 4.550 -0.000 0.000 0.285 126 Y C 2.239 178.202 175.900 0.106 0.000 1.131 126 Y CA 1.157 59.339 58.100 0.137 0.000 1.121 126 Y CB -0.569 37.974 38.460 0.137 0.000 0.987 126 Y HN -0.218 nan 8.280 nan 0.000 0.495 127 V N 0.452 120.377 119.914 0.018 0.000 2.324 127 V HA -0.326 3.794 4.120 -0.000 0.000 0.250 127 V C 2.245 178.301 176.094 -0.063 0.000 1.060 127 V CA 2.243 64.495 62.300 -0.079 0.000 1.042 127 V CB -1.126 30.756 31.823 0.099 0.000 0.650 127 V HN 0.529 nan 8.190 nan 0.000 0.450 128 F N 1.105 121.015 119.950 -0.067 0.000 2.113 128 F HA -0.158 4.369 4.527 -0.000 0.000 0.297 128 F C 2.612 178.276 175.800 -0.227 0.000 1.103 128 F CA 1.887 59.821 58.000 -0.110 0.000 1.248 128 F CB -0.310 38.610 39.000 -0.133 0.000 0.999 128 F HN 0.060 nan 8.300 nan 0.000 0.475 129 S N 0.669 116.256 115.700 -0.189 0.000 2.382 129 S HA -0.195 4.275 4.470 -0.000 0.000 0.228 129 S C 1.894 176.175 174.600 -0.532 0.000 1.027 129 S CA 1.384 59.286 58.200 -0.497 0.000 0.991 129 S CB -0.670 61.912 63.200 -1.030 0.000 0.823 129 S HN 0.395 nan 8.310 nan 0.000 0.469 130 L N 1.784 122.702 121.223 -0.509 0.000 1.976 130 L HA -0.019 4.321 4.340 -0.000 0.000 0.209 130 L C 2.038 178.728 176.870 -0.300 0.000 1.071 130 L CA 1.607 56.217 54.840 -0.385 0.000 0.746 130 L CB -0.553 41.208 42.059 -0.496 0.000 0.890 130 L HN 0.268 nan 8.230 nan 0.000 0.432 131 L N -0.835 120.252 121.223 -0.226 0.000 2.042 131 L HA -0.214 4.126 4.340 -0.000 0.000 0.210 131 L C 2.081 178.919 176.870 -0.054 0.000 1.076 131 L CA 1.927 56.721 54.840 -0.077 0.000 0.749 131 L CB -1.103 40.886 42.059 -0.117 0.000 0.893 131 L HN 0.554 nan 8.230 nan 0.000 0.432 132 T N -4.391 110.012 114.554 -0.252 0.000 3.163 132 T HA 0.166 4.516 4.350 -0.000 0.000 0.252 132 T C 1.227 175.913 174.700 -0.022 0.000 1.056 132 T CA 0.332 62.323 62.100 -0.181 0.000 0.947 132 T CB 0.367 68.975 68.868 -0.433 0.000 1.016 132 T HN 0.293 nan 8.240 nan 0.000 0.554 133 G N -0.112 108.691 108.800 0.005 0.000 3.393 133 G HA2 0.290 4.250 3.960 -0.000 0.000 0.255 133 G HA3 0.290 4.250 3.960 -0.000 0.000 0.255 133 G C -0.275 174.676 174.900 0.085 0.000 1.097 133 G CA -0.615 44.566 45.100 0.135 0.000 0.780 133 G HN 0.510 nan 8.290 nan 0.000 0.540 134 Y N 0.726 121.081 120.300 0.093 0.000 2.597 134 Y HA 0.344 4.894 4.550 -0.000 0.000 0.336 134 Y C 1.230 177.210 175.900 0.134 0.000 1.216 134 Y CA -0.224 57.940 58.100 0.106 0.000 1.463 134 Y CB 0.512 39.021 38.460 0.082 0.000 1.303 134 Y HN 0.346 nan 8.280 nan 0.000 0.576 135 C N 0.152 119.661 119.300 0.349 0.000 3.259 135 C HA 0.390 4.850 4.460 -0.000 0.000 0.344 135 C C -1.303 173.855 174.990 0.281 0.000 1.401 135 C CA -1.406 57.771 59.018 0.264 0.000 1.219 135 C CB 1.194 29.057 27.740 0.204 0.000 1.521 135 C HN 0.695 nan 8.230 nan 0.000 0.455 136 D N 3.166 123.640 120.400 0.123 0.000 2.382 136 D HA 0.375 5.015 4.640 -0.000 0.000 0.245 136 D C -2.033 174.122 176.300 -0.242 0.000 1.120 136 D CA 0.030 54.030 54.000 0.000 0.000 0.890 136 D CB 1.061 41.847 40.800 -0.023 0.000 1.201 136 D HN 0.582 nan 8.370 nan 0.000 0.433 137 P HA 0.123 nan 4.420 nan 0.000 0.268 137 P C -2.341 174.653 177.300 -0.510 0.000 1.205 137 P CA -0.917 61.545 63.100 -1.063 0.000 0.771 137 P CB 0.044 31.307 31.700 -0.729 0.000 0.858 138 P HA 0.124 nan 4.420 nan 0.000 0.274 138 P C -0.295 176.918 177.300 -0.146 0.000 1.256 138 P CA -0.326 62.656 63.100 -0.196 0.000 0.795 138 P CB 0.399 32.027 31.700 -0.121 0.000 1.038 139 A N 0.023 122.791 122.820 -0.088 0.000 2.531 139 A HA 0.384 4.704 4.320 -0.000 0.000 0.236 139 A C 1.472 179.025 177.584 -0.051 0.000 1.062 139 A CA 0.872 52.872 52.037 -0.062 0.000 0.760 139 A CB -1.477 17.498 19.000 -0.042 0.000 0.995 139 A HN 0.953 nan 8.150 nan 0.000 0.501 140 G N 0.374 109.150 108.800 -0.041 0.000 2.225 140 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.254 140 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.254 140 G C 0.174 175.061 174.900 -0.022 0.000 0.988 140 G CA 0.227 45.311 45.100 -0.026 0.000 0.625 140 G HN 1.559 nan 8.290 nan 0.000 0.527 141 V N 1.785 121.673 119.914 -0.044 0.000 2.398 141 V HA 0.652 4.772 4.120 -0.000 0.000 0.286 141 V C 0.518 176.591 176.094 -0.036 0.000 1.026 141 V CA -0.274 62.008 62.300 -0.031 0.000 0.868 141 V CB 1.656 33.448 31.823 -0.051 0.000 0.982 141 V HN 1.104 nan 8.190 nan 0.000 0.443 142 V N 3.619 123.537 119.914 0.007 0.000 2.448 142 V HA 0.676 4.796 4.120 -0.000 0.000 0.295 142 V C -0.371 175.754 176.094 0.052 0.000 1.025 142 V CA -0.697 61.610 62.300 0.012 0.000 0.859 142 V CB 1.586 33.415 31.823 0.009 0.000 0.988 142 V HN 0.447 nan 8.190 nan 0.000 0.431 143 V N 6.724 126.675 119.914 0.061 0.000 2.385 143 V HA 0.386 4.506 4.120 -0.000 0.000 0.269 143 V C 0.952 177.077 176.094 0.052 0.000 1.043 143 V CA -0.469 61.890 62.300 0.098 0.000 0.906 143 V CB 0.883 32.786 31.823 0.134 0.000 0.995 143 V HN 1.162 nan 8.190 nan 0.000 0.467 144 R N 4.002 124.535 120.500 0.056 0.000 2.679 144 R HA 0.142 4.482 4.340 -0.000 0.000 0.268 144 R C 0.352 176.662 176.300 0.017 0.000 1.044 144 R CA -0.330 55.791 56.100 0.034 0.000 1.105 144 R CB 0.713 31.038 30.300 0.041 0.000 0.989 144 R HN 0.789 nan 8.270 nan 0.000 0.447 145 E N 1.398 121.599 120.200 0.001 0.000 2.653 145 E HA -0.089 4.261 4.350 -0.000 0.000 0.264 145 E C 0.580 177.175 176.600 -0.009 0.000 0.949 145 E CA 1.502 57.892 56.400 -0.017 0.000 0.953 145 E CB 0.096 29.789 29.700 -0.011 0.000 0.925 145 E HN 0.871 nan 8.360 nan 0.000 0.475 146 G N 3.590 112.370 108.800 -0.035 0.000 2.284 146 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.230 146 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.230 146 G C 0.181 175.113 174.900 0.053 0.000 1.021 146 G CA 0.169 45.275 45.100 0.010 0.000 0.619 146 G HN 0.471 nan 8.290 nan 0.000 0.510 147 L N 1.369 122.610 121.223 0.030 0.000 2.375 147 L HA 0.637 4.977 4.340 -0.000 0.000 0.268 147 L C 0.409 177.299 176.870 0.032 0.000 1.058 147 L CA -1.054 53.861 54.840 0.125 0.000 0.803 147 L CB 1.163 43.291 42.059 0.117 0.000 1.212 147 L HN 0.192 nan 8.230 nan 0.000 0.451 148 H N 0.189 119.321 119.070 0.104 0.000 2.572 148 H HA 0.209 4.765 4.556 -0.000 0.000 0.359 148 H C -1.381 174.084 175.328 0.229 0.000 1.134 148 H CA -0.648 55.502 56.048 0.170 0.000 1.187 148 H CB 2.407 32.269 29.762 0.167 0.000 1.597 148 H HN 0.428 nan 8.280 nan 0.000 0.524 149 Y N 2.758 123.211 120.300 0.255 0.000 2.377 149 Y HA 0.071 4.621 4.550 -0.000 0.000 0.330 149 Y C -0.096 175.920 175.900 0.193 0.000 1.108 149 Y CA 0.173 58.387 58.100 0.189 0.000 1.308 149 Y CB 0.422 38.955 38.460 0.121 0.000 1.216 149 Y HN 0.553 nan 8.280 nan 0.000 0.518 150 N N 7.819 126.190 118.700 -0.549 0.000 2.519 150 N HA 0.217 4.957 4.740 -0.000 0.000 0.291 150 N C -2.506 172.654 175.510 -0.583 0.000 1.107 150 N CA -1.695 51.083 53.050 -0.454 0.000 0.904 150 N CB 2.562 40.771 38.487 -0.463 0.000 1.500 150 N HN 0.324 nan 8.380 nan 0.000 0.510 151 P HA -0.066 nan 4.420 nan 0.000 0.221 151 P C 0.730 177.851 177.300 -0.299 0.000 1.150 151 P CA 1.017 63.887 63.100 -0.382 0.000 0.800 151 P CB 0.242 31.779 31.700 -0.272 0.000 0.787 152 Y N -1.497 118.771 120.300 -0.052 0.000 2.544 152 Y HA 0.142 4.692 4.550 -0.000 0.000 0.286 152 Y C 1.299 177.329 175.900 0.216 0.000 1.141 152 Y CA -0.071 58.069 58.100 0.066 0.000 1.299 152 Y CB -0.693 37.762 38.460 -0.009 0.000 1.030 152 Y HN -0.139 nan 8.280 nan 0.000 0.543 153 F N 4.093 124.096 119.950 0.089 0.000 2.396 153 F HA 0.398 4.925 4.527 -0.000 0.000 0.343 153 F C -2.273 173.570 175.800 0.072 0.000 1.104 153 F CA -3.922 54.156 58.000 0.129 0.000 1.161 153 F CB 0.649 39.665 39.000 0.025 0.000 1.146 153 F HN -0.213 nan 8.300 nan 0.000 0.522 154 P HA 0.155 nan 4.420 nan 0.000 0.265 154 P C 0.448 177.560 177.300 -0.313 0.000 1.193 154 P CA 1.132 64.012 63.100 -0.368 0.000 0.765 154 P CB 0.862 32.331 31.700 -0.386 0.000 0.823 155 G N 3.057 111.797 108.800 -0.100 0.000 2.253 155 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.251 155 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.251 155 G C 0.649 175.594 174.900 0.074 0.000 0.998 155 G CA 0.573 45.677 45.100 0.007 0.000 0.621 155 G HN 0.450 nan 8.290 nan 0.000 0.524 156 Q N -2.287 117.542 119.800 0.049 0.000 2.284 156 Q HA -0.196 4.144 4.340 -0.000 0.000 0.205 156 Q C 0.869 176.823 176.000 -0.076 0.000 0.682 156 Q CA 2.408 58.143 55.803 -0.112 0.000 1.401 156 Q CB -2.065 26.507 28.738 -0.275 0.000 1.643 156 Q HN 2.244 nan 8.270 nan 0.000 0.717 157 A N 0.357 123.302 122.820 0.210 0.000 2.394 157 A HA 0.666 4.986 4.320 -0.000 0.000 0.333 157 A C -0.347 177.354 177.584 0.195 0.000 1.397 157 A CA -0.505 51.653 52.037 0.201 0.000 0.884 157 A CB 0.418 19.540 19.000 0.204 0.000 1.147 157 A HN 0.347 nan 8.150 nan 0.000 0.505 158 I N 1.885 122.438 120.570 -0.027 0.000 2.577 158 I HA 0.499 4.669 4.170 -0.000 0.000 0.300 158 I C 1.253 177.308 176.117 -0.103 0.000 0.990 158 I CA -0.192 60.835 61.300 -0.455 0.000 1.283 158 I CB 1.847 39.401 38.000 -0.745 0.000 1.411 158 I HN 0.548 nan 8.210 nan 0.000 0.515 159 G N 6.258 114.970 108.800 -0.146 0.000 3.042 159 G HA2 0.080 4.040 3.960 -0.000 0.000 0.212 159 G HA3 0.080 4.040 3.960 -0.000 0.000 0.212 159 G C 0.369 175.250 174.900 -0.032 0.000 1.166 159 G CA -0.271 44.831 45.100 0.004 0.000 0.767 159 G HN 0.530 nan 8.290 nan 0.000 0.546 160 M N 1.988 121.529 119.600 -0.097 0.000 2.088 160 M HA 0.707 5.187 4.480 -0.000 0.000 0.346 160 M C 0.093 176.200 176.300 -0.322 0.000 1.111 160 M CA -0.692 54.536 55.300 -0.119 0.000 1.017 160 M CB 1.371 33.971 32.600 0.000 0.000 1.568 160 M HN 0.021 nan 8.290 nan 0.000 0.445 161 A N 6.585 129.042 122.820 -0.606 0.000 2.445 161 A HA 0.489 4.809 4.320 -0.000 0.000 0.242 161 A C -2.471 174.717 177.584 -0.660 0.000 1.075 161 A CA -1.224 50.205 52.037 -1.014 0.000 0.777 161 A CB -0.691 17.917 19.000 -0.654 0.000 1.013 161 A HN 0.642 nan 8.150 nan 0.000 0.493 162 P HA -0.030 nan 4.420 nan 0.000 0.255 162 P C -1.674 175.446 177.300 -0.301 0.000 1.161 162 P CA -0.335 62.233 63.100 -0.888 0.000 0.768 162 P CB 0.228 31.463 31.700 -0.774 0.000 0.746 163 P HA -0.016 nan 4.420 nan 0.000 0.224 163 P C 0.358 177.585 177.300 -0.123 0.000 1.157 163 P CA 1.140 64.189 63.100 -0.084 0.000 0.799 163 P CB 0.313 32.004 31.700 -0.016 0.000 0.809 164 I N -2.591 117.916 120.570 -0.105 0.000 2.689 164 I HA 0.658 4.828 4.170 -0.000 0.000 0.299 164 I C -1.150 174.918 176.117 -0.080 0.000 1.059 164 I CA -1.725 59.453 61.300 -0.203 0.000 1.055 164 I CB 2.218 40.127 38.000 -0.153 0.000 1.243 164 I HN -0.169 nan 8.210 nan 0.000 0.425 165 Y N 1.148 121.410 120.300 -0.062 0.000 2.597 165 Y HA 0.504 5.054 4.550 -0.000 0.000 0.340 165 Y C -0.682 175.184 175.900 -0.057 0.000 1.097 165 Y CA -1.428 56.639 58.100 -0.054 0.000 1.037 165 Y CB 0.521 38.948 38.460 -0.055 0.000 1.305 165 Y HN 0.515 nan 8.280 nan 0.000 0.463 166 N N 2.320 121.129 118.700 0.180 0.000 2.293 166 N HA -0.084 4.656 4.740 -0.000 0.000 0.253 166 N C -0.130 175.440 175.510 0.099 0.000 1.248 166 N CA 1.641 54.743 53.050 0.087 0.000 0.845 166 N CB 0.228 38.759 38.487 0.073 0.000 1.073 166 N HN 0.965 nan 8.380 nan 0.000 0.464 167 E N -0.347 119.843 120.200 -0.017 0.000 3.065 167 E HA -0.275 4.075 4.350 -0.000 0.000 0.277 167 E C 0.852 177.419 176.600 -0.056 0.000 1.008 167 E CA 0.219 56.594 56.400 -0.042 0.000 0.864 167 E CB -1.267 28.440 29.700 0.012 0.000 1.439 167 E HN 0.653 nan 8.360 nan 0.000 0.445 168 I N 0.680 121.144 120.570 -0.177 0.000 2.800 168 I HA -0.095 4.075 4.170 -0.000 0.000 0.266 168 I C 0.943 176.906 176.117 -0.257 0.000 1.249 168 I CA 1.034 62.106 61.300 -0.379 0.000 1.458 168 I CB 0.099 37.486 38.000 -1.022 0.000 1.093 168 I HN 0.271 nan 8.210 nan 0.000 0.466 169 L N -2.023 119.055 121.223 -0.241 0.000 2.765 169 L HA 0.575 4.915 4.340 -0.000 0.000 0.263 169 L C -1.819 174.902 176.870 -0.248 0.000 1.068 169 L CA -0.962 53.742 54.840 -0.226 0.000 0.903 169 L CB 1.785 43.687 42.059 -0.261 0.000 1.512 169 L HN -0.189 nan 8.230 nan 0.000 0.404 170 E N 0.747 120.830 120.200 -0.196 0.000 2.199 170 E HA 0.375 4.725 4.350 -0.000 0.000 0.265 170 E C -1.864 174.684 176.600 -0.087 0.000 0.882 170 E CA -0.527 55.780 56.400 -0.155 0.000 0.759 170 E CB 2.336 31.998 29.700 -0.063 0.000 1.148 170 E HN 0.483 nan 8.360 nan 0.000 0.412 171 Y N 1.955 122.241 120.300 -0.022 0.000 2.436 171 Y HA -0.021 4.529 4.550 -0.000 0.000 0.336 171 Y C 1.175 177.067 175.900 -0.013 0.000 1.049 171 Y CA -0.656 57.433 58.100 -0.019 0.000 1.294 171 Y CB 0.532 38.986 38.460 -0.011 0.000 1.179 171 Y HN 0.625 nan 8.280 nan 0.000 0.520 172 D N -0.501 119.994 120.400 0.158 0.000 2.358 172 D HA -0.161 4.479 4.640 -0.000 0.000 0.241 172 D C 0.696 177.031 176.300 0.057 0.000 1.094 172 D CA 0.508 54.556 54.000 0.081 0.000 0.907 172 D CB -0.083 40.752 40.800 0.057 0.000 0.893 172 D HN 0.604 nan 8.370 nan 0.000 0.528 173 D N -0.764 119.675 120.400 0.066 0.000 2.398 173 D HA 0.109 4.749 4.640 -0.000 0.000 0.210 173 D C 1.529 177.852 176.300 0.038 0.000 1.094 173 D CA 0.294 54.306 54.000 0.020 0.000 0.839 173 D CB -0.245 40.535 40.800 -0.034 0.000 0.963 173 D HN 0.232 nan 8.370 nan 0.000 0.506 174 G N 0.354 109.201 108.800 0.078 0.000 2.137 174 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.237 174 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.237 174 G C 0.161 175.118 174.900 0.095 0.000 1.002 174 G CA 0.336 45.480 45.100 0.073 0.000 0.702 174 G HN 0.423 nan 8.290 nan 0.000 0.515 175 T N 1.616 116.268 114.554 0.163 0.000 2.889 175 T HA 0.497 4.847 4.350 -0.000 0.000 0.291 175 T C -2.172 172.668 174.700 0.234 0.000 0.995 175 T CA -0.758 61.453 62.100 0.186 0.000 1.092 175 T CB 1.625 70.592 68.868 0.165 0.000 0.954 175 T HN 0.036 nan 8.240 nan 0.000 0.506 176 P HA 0.230 nan 4.420 nan 0.000 0.268 176 P C -0.529 176.824 177.300 0.089 0.000 1.282 176 P CA -0.236 62.919 63.100 0.092 0.000 0.880 176 P CB 0.052 31.793 31.700 0.068 0.000 0.971 177 A N 3.514 126.321 122.820 -0.021 0.000 3.065 177 A HA 0.172 4.492 4.320 -0.000 0.000 0.262 177 A C 0.993 178.530 177.584 -0.078 0.000 1.901 177 A CA -0.024 51.910 52.037 -0.172 0.000 1.475 177 A CB -1.316 17.444 19.000 -0.401 0.000 0.984 177 A HN 0.512 nan 8.150 nan 0.000 0.618 178 T N -2.086 112.473 114.554 0.009 0.000 2.788 178 T HA 0.299 4.649 4.350 -0.000 0.000 0.287 178 T C 1.283 175.995 174.700 0.019 0.000 1.007 178 T CA -0.206 61.909 62.100 0.024 0.000 1.005 178 T CB 0.686 69.585 68.868 0.052 0.000 1.012 178 T HN 0.415 nan 8.240 nan 0.000 0.530 179 M N 1.256 120.869 119.600 0.023 0.000 2.086 179 M HA -0.145 4.335 4.480 -0.000 0.000 0.261 179 M C 2.400 178.711 176.300 0.018 0.000 1.067 179 M CA 2.454 57.758 55.300 0.007 0.000 1.116 179 M CB -0.592 32.019 32.600 0.018 0.000 1.348 179 M HN 0.918 nan 8.290 nan 0.000 0.407 180 S N -0.439 115.289 115.700 0.046 0.000 2.402 180 S HA -0.222 4.248 4.470 -0.000 0.000 0.229 180 S C 1.713 176.446 174.600 0.221 0.000 1.021 180 S CA 1.374 59.638 58.200 0.107 0.000 0.974 180 S CB -0.543 62.754 63.200 0.161 0.000 0.800 180 S HN 0.621 nan 8.310 nan 0.000 0.484 181 Q N 1.642 121.542 119.800 0.167 0.000 2.084 181 Q HA 0.049 4.389 4.340 -0.000 0.000 0.202 181 Q C 1.884 178.039 176.000 0.259 0.000 0.978 181 Q CA 1.773 57.696 55.803 0.199 0.000 0.844 181 Q CB -0.684 28.172 28.738 0.197 0.000 0.898 181 Q HN 0.696 nan 8.270 nan 0.000 0.426 182 I N 0.222 120.918 120.570 0.211 0.000 2.113 182 I HA -0.304 3.866 4.170 -0.000 0.000 0.238 182 I C 2.260 178.508 176.117 0.218 0.000 1.070 182 I CA 1.115 62.543 61.300 0.214 0.000 1.332 182 I CB -0.634 37.384 38.000 0.031 0.000 1.044 182 I HN 0.367 nan 8.210 nan 0.000 0.402 183 A N 0.576 123.503 122.820 0.178 0.000 1.917 183 A HA -0.293 4.027 4.320 -0.000 0.000 0.219 183 A C 2.399 180.273 177.584 0.484 0.000 1.182 183 A CA 1.974 54.145 52.037 0.223 0.000 0.633 183 A CB -0.624 18.335 19.000 -0.068 0.000 0.819 183 A HN 0.310 nan 8.150 nan 0.000 0.448 184 K N -0.270 120.460 120.400 0.551 0.000 2.032 184 K HA -0.213 4.107 4.320 -0.000 0.000 0.209 184 K C 1.427 178.235 176.600 0.347 0.000 1.048 184 K CA 2.035 58.540 56.287 0.363 0.000 0.927 184 K CB -0.485 32.085 32.500 0.117 0.000 0.712 184 K HN 0.455 nan 8.250 nan 0.000 0.441 185 D N 0.494 121.054 120.400 0.266 0.000 2.097 185 D HA -0.143 4.497 4.640 -0.000 0.000 0.195 185 D C 1.919 178.365 176.300 0.244 0.000 0.989 185 D CA 0.873 54.996 54.000 0.204 0.000 0.827 185 D CB -0.384 40.489 40.800 0.120 0.000 0.966 185 D HN 0.033 nan 8.370 nan 0.000 0.456 186 V N 0.403 120.470 119.914 0.255 0.000 2.490 186 V HA -0.230 3.890 4.120 -0.000 0.000 0.250 186 V C 2.371 178.645 176.094 0.300 0.000 1.061 186 V CA 1.379 63.846 62.300 0.280 0.000 1.064 186 V CB -0.256 31.699 31.823 0.219 0.000 0.670 186 V HN 0.273 nan 8.190 nan 0.000 0.461 187 C N -0.713 118.749 119.300 0.270 0.000 2.457 187 C HA -0.100 4.360 4.460 -0.000 0.000 0.278 187 C C 2.792 177.792 174.990 0.017 0.000 1.309 187 C CA 1.618 60.728 59.018 0.154 0.000 1.735 187 C CB -1.170 26.724 27.740 0.258 0.000 1.992 187 C HN 0.640 nan 8.230 nan 0.000 0.493 188 T N 0.820 115.456 114.554 0.138 0.000 2.788 188 T HA -0.160 4.190 4.350 -0.000 0.000 0.268 188 T C 1.459 176.192 174.700 0.055 0.000 1.044 188 T CA 1.516 63.663 62.100 0.077 0.000 1.139 188 T CB -0.396 68.604 68.868 0.220 0.000 0.867 188 T HN 0.566 nan 8.240 nan 0.000 0.454 189 F N 1.791 121.759 119.950 0.030 0.000 2.134 189 F HA 0.025 4.552 4.527 -0.000 0.000 0.299 189 F C 1.844 177.705 175.800 0.102 0.000 1.097 189 F CA 0.994 59.041 58.000 0.077 0.000 1.264 189 F CB -0.531 38.541 39.000 0.119 0.000 1.001 189 F HN 0.049 nan 8.300 nan 0.000 0.479 190 L N 0.022 121.200 121.223 -0.076 0.000 2.131 190 L HA -0.207 4.133 4.340 -0.000 0.000 0.210 190 L C 2.628 179.320 176.870 -0.297 0.000 1.092 190 L CA 1.365 56.062 54.840 -0.238 0.000 0.759 190 L CB -0.697 41.321 42.059 -0.067 0.000 0.903 190 L HN 0.140 nan 8.230 nan 0.000 0.435 191 R N 0.143 120.476 120.500 -0.279 0.000 2.070 191 R HA -0.253 4.087 4.340 -0.000 0.000 0.233 191 R C 2.065 178.173 176.300 -0.320 0.000 1.137 191 R CA 1.922 57.811 56.100 -0.352 0.000 0.945 191 R CB -1.245 28.707 30.300 -0.581 0.000 0.845 191 R HN 0.420 nan 8.270 nan 0.000 0.430 192 W N 0.825 121.840 121.300 -0.476 0.000 2.342 192 W HA -0.105 4.555 4.660 -0.000 0.000 0.297 192 W C 1.923 178.174 176.519 -0.447 0.000 1.213 192 W CA 2.471 59.565 57.345 -0.419 0.000 1.251 192 W CB -0.520 28.717 29.460 -0.370 0.000 1.136 192 W HN 0.245 nan 8.180 nan 0.000 0.526 193 A N 0.535 123.010 122.820 -0.576 0.000 1.933 193 A HA -0.016 4.304 4.320 -0.000 0.000 0.218 193 A C 2.075 179.198 177.584 -0.768 0.000 1.175 193 A CA 2.219 53.763 52.037 -0.822 0.000 0.628 193 A CB -1.400 17.163 19.000 -0.728 0.000 0.814 193 A HN 0.412 nan 8.150 nan 0.000 0.444 194 A N -0.035 122.435 122.820 -0.582 0.000 1.968 194 A HA 0.056 4.376 4.320 -0.000 0.000 0.217 194 A C 0.872 178.215 177.584 -0.402 0.000 1.169 194 A CA 1.231 52.965 52.037 -0.504 0.000 0.638 194 A CB -0.213 18.626 19.000 -0.269 0.000 0.812 194 A HN 0.701 nan 8.150 nan 0.000 0.446 195 E N -1.852 118.106 120.200 -0.404 0.000 2.874 195 E HA 0.292 4.642 4.350 -0.000 0.000 0.320 195 E C -2.655 173.739 176.600 -0.343 0.000 1.141 195 E CA -1.759 54.465 56.400 -0.293 0.000 0.774 195 E CB 0.907 30.533 29.700 -0.124 0.000 1.542 195 E HN 0.034 nan 8.360 nan 0.000 0.380 196 P HA -0.266 nan 4.420 nan 0.000 0.218 196 P C 1.244 178.461 177.300 -0.138 0.000 1.146 196 P CA 1.214 63.965 63.100 -0.582 0.000 0.813 196 P CB 0.193 31.515 31.700 -0.628 0.000 0.778 197 E N -1.008 119.130 120.200 -0.105 0.000 2.418 197 E HA -0.231 4.119 4.350 -0.000 0.000 0.197 197 E C 1.697 178.316 176.600 0.033 0.000 1.026 197 E CA 0.636 57.022 56.400 -0.023 0.000 0.862 197 E CB -1.303 28.368 29.700 -0.048 0.000 0.799 197 E HN 0.398 nan 8.360 nan 0.000 0.518 198 H N 2.325 121.367 119.070 -0.048 0.000 2.273 198 H HA -0.231 4.325 4.556 -0.000 0.000 0.284 198 H C 0.886 176.237 175.328 0.037 0.000 1.113 198 H CA 2.842 58.884 56.048 -0.011 0.000 1.169 198 H CB -0.028 29.725 29.762 -0.015 0.000 1.349 198 H HN 0.188 nan 8.280 nan 0.000 0.484 199 D N 0.099 120.658 120.400 0.265 0.000 2.084 199 D HA -0.158 4.482 4.640 -0.000 0.000 0.194 199 D C 2.457 178.793 176.300 0.059 0.000 0.990 199 D CA 1.388 55.500 54.000 0.186 0.000 0.826 199 D CB -0.646 40.304 40.800 0.250 0.000 0.971 199 D HN 0.554 nan 8.370 nan 0.000 0.453 200 Q N 0.388 120.226 119.800 0.062 0.000 2.135 200 Q HA -0.200 4.139 4.340 -0.000 0.000 0.204 200 Q C 2.231 178.224 176.000 -0.012 0.000 0.981 200 Q CA 1.181 57.000 55.803 0.026 0.000 0.856 200 Q CB 0.087 28.842 28.738 0.028 0.000 0.902 200 Q HN 0.099 nan 8.270 nan 0.000 0.425 201 R N 0.352 120.829 120.500 -0.039 0.000 2.091 201 R HA -0.152 4.188 4.340 -0.000 0.000 0.238 201 R C 1.981 178.233 176.300 -0.080 0.000 1.136 201 R CA 1.832 57.890 56.100 -0.069 0.000 0.959 201 R CB 0.029 30.267 30.300 -0.104 0.000 0.856 201 R HN 0.252 nan 8.270 nan 0.000 0.437 202 K N -0.405 119.930 120.400 -0.108 0.000 2.116 202 K HA -0.098 4.222 4.320 -0.000 0.000 0.203 202 K C 2.219 178.796 176.600 -0.038 0.000 1.052 202 K CA 0.728 56.962 56.287 -0.088 0.000 0.952 202 K CB -0.162 32.269 32.500 -0.116 0.000 0.729 202 K HN 0.109 nan 8.250 nan 0.000 0.446 203 R N 1.019 121.506 120.500 -0.021 0.000 2.105 203 R HA -0.068 4.272 4.340 -0.000 0.000 0.239 203 R C 2.190 178.484 176.300 -0.010 0.000 1.135 203 R CA 1.347 57.443 56.100 -0.007 0.000 0.967 203 R CB -0.042 30.261 30.300 0.005 0.000 0.861 203 R HN 0.175 nan 8.270 nan 0.000 0.442 204 M N -0.806 118.784 119.600 -0.016 0.000 2.132 204 M HA -0.062 4.418 4.480 -0.000 0.000 0.263 204 M C 2.274 178.563 176.300 -0.018 0.000 1.065 204 M CA 1.676 56.967 55.300 -0.015 0.000 1.122 204 M CB -0.356 32.233 32.600 -0.018 0.000 1.365 204 M HN 0.382 nan 8.290 nan 0.000 0.411 205 G N 0.745 109.530 108.800 -0.026 0.000 2.469 205 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.219 205 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.219 205 G C 1.394 176.284 174.900 -0.016 0.000 1.150 205 G CA 0.973 46.058 45.100 -0.024 0.000 0.763 205 G HN 0.368 nan 8.290 nan 0.000 0.561 206 L N 0.666 121.881 121.223 -0.014 0.000 1.989 206 L HA -0.029 4.311 4.340 -0.000 0.000 0.211 206 L C 2.781 179.647 176.870 -0.006 0.000 1.071 206 L CA 2.330 57.165 54.840 -0.008 0.000 0.749 206 L CB -0.535 41.521 42.059 -0.005 0.000 0.890 206 L HN 0.172 nan 8.230 nan 0.000 0.431 207 K N -1.036 119.361 120.400 -0.006 0.000 2.103 207 K HA -0.212 4.108 4.320 -0.000 0.000 0.207 207 K C 2.132 178.729 176.600 -0.005 0.000 1.048 207 K CA 1.708 57.992 56.287 -0.004 0.000 0.930 207 K CB -0.422 32.076 32.500 -0.004 0.000 0.716 207 K HN 0.398 nan 8.250 nan 0.000 0.444 208 M N 1.361 120.957 119.600 -0.007 0.000 2.086 208 M HA -0.163 4.317 4.480 -0.000 0.000 0.261 208 M C 1.881 178.178 176.300 -0.005 0.000 1.067 208 M CA 1.667 56.963 55.300 -0.007 0.000 1.116 208 M CB -0.423 32.171 32.600 -0.010 0.000 1.348 208 M HN 0.170 nan 8.290 nan 0.000 0.407 209 L N 0.019 121.238 121.223 -0.007 0.000 1.994 209 L HA -0.262 4.078 4.340 -0.000 0.000 0.208 209 L C 2.556 179.424 176.870 -0.004 0.000 1.071 209 L CA 1.157 55.994 54.840 -0.006 0.000 0.745 209 L CB -0.804 41.251 42.059 -0.007 0.000 0.892 209 L HN 0.332 nan 8.230 nan 0.000 0.431 210 L N -0.598 120.624 121.223 -0.003 0.000 1.970 210 L HA -0.279 4.061 4.340 -0.000 0.000 0.212 210 L C 2.599 179.469 176.870 0.000 0.000 1.071 210 L CA 1.179 56.018 54.840 -0.002 0.000 0.751 210 L CB -0.564 41.494 42.059 -0.002 0.000 0.889 210 L HN 0.239 nan 8.230 nan 0.000 0.432 211 I N -0.460 120.110 120.570 0.001 0.000 2.208 211 I HA -0.302 3.867 4.170 -0.000 0.000 0.245 211 I C 2.843 178.964 176.117 0.006 0.000 1.097 211 I CA 1.563 62.865 61.300 0.004 0.000 1.363 211 I CB -1.186 36.815 38.000 0.003 0.000 1.051 211 I HN 0.277 nan 8.210 nan 0.000 0.413 212 S N 0.483 116.185 115.700 0.004 0.000 2.368 212 S HA -0.143 4.327 4.470 -0.000 0.000 0.225 212 S C 2.220 176.823 174.600 0.006 0.000 1.030 212 S CA 1.483 59.686 58.200 0.005 0.000 0.999 212 S CB -0.096 63.103 63.200 -0.000 0.000 0.844 212 S HN 0.484 nan 8.310 nan 0.000 0.459 213 A N 1.532 124.354 122.820 0.003 0.000 1.855 213 A HA 0.027 4.347 4.320 -0.000 0.000 0.215 213 A C 2.157 179.747 177.584 0.010 0.000 1.191 213 A CA 1.662 53.700 52.037 0.002 0.000 0.613 213 A CB -1.095 17.904 19.000 -0.002 0.000 0.829 213 A HN 0.567 nan 8.150 nan 0.000 0.442 214 L N -0.686 120.544 121.223 0.010 0.000 1.971 214 L HA -0.169 4.171 4.340 -0.000 0.000 0.215 214 L C 2.284 179.169 176.870 0.026 0.000 1.072 214 L CA 2.359 57.207 54.840 0.014 0.000 0.758 214 L CB -0.769 41.295 42.059 0.008 0.000 0.889 214 L HN 0.324 nan 8.230 nan 0.000 0.433 215 L N -0.772 120.467 121.223 0.026 0.000 2.042 215 L HA -0.200 4.140 4.340 -0.000 0.000 0.210 215 L C 2.394 179.296 176.870 0.054 0.000 1.076 215 L CA 2.473 57.335 54.840 0.036 0.000 0.749 215 L CB -1.080 40.996 42.059 0.028 0.000 0.893 215 L HN 0.420 nan 8.230 nan 0.000 0.432 216 T N -1.197 113.385 114.554 0.047 0.000 2.746 216 T HA -0.138 4.212 4.350 -0.000 0.000 0.267 216 T C 1.971 176.734 174.700 0.104 0.000 1.039 216 T CA 1.518 63.655 62.100 0.062 0.000 1.142 216 T CB -0.233 68.652 68.868 0.029 0.000 0.866 216 T HN 0.408 nan 8.240 nan 0.000 0.444 217 S N 1.646 117.398 115.700 0.086 0.000 2.351 217 S HA -0.025 4.445 4.470 -0.000 0.000 0.220 217 S C 2.076 176.787 174.600 0.185 0.000 1.035 217 S CA 1.017 59.294 58.200 0.128 0.000 1.031 217 S CB -0.680 62.565 63.200 0.075 0.000 0.928 217 S HN 0.335 nan 8.310 nan 0.000 0.433 218 L N 1.080 122.377 121.223 0.123 0.000 2.021 218 L HA -0.186 4.154 4.340 -0.000 0.000 0.215 218 L C 2.353 179.329 176.870 0.177 0.000 1.074 218 L CA 1.333 56.248 54.840 0.125 0.000 0.760 218 L CB -0.647 41.454 42.059 0.070 0.000 0.889 218 L HN 0.298 nan 8.230 nan 0.000 0.433 219 L N -1.975 119.339 121.223 0.151 0.000 2.201 219 L HA -0.244 4.096 4.340 -0.000 0.000 0.212 219 L C 2.506 179.476 176.870 0.168 0.000 1.105 219 L CA 1.065 55.990 54.840 0.141 0.000 0.775 219 L CB -0.525 41.600 42.059 0.112 0.000 0.913 219 L HN 0.248 nan 8.230 nan 0.000 0.440 220 Y N -0.506 119.846 120.300 0.088 0.000 2.200 220 Y HA -0.374 4.176 4.550 -0.000 0.000 0.290 220 Y C 2.713 178.673 175.900 0.101 0.000 1.137 220 Y CA 1.760 59.904 58.100 0.073 0.000 1.163 220 Y CB -0.258 38.239 38.460 0.061 0.000 0.988 220 Y HN 0.133 nan 8.280 nan 0.000 0.518 221 Y N 0.385 120.682 120.300 -0.005 0.000 2.165 221 Y HA -0.333 4.217 4.550 -0.000 0.000 0.286 221 Y C 2.180 178.056 175.900 -0.041 0.000 1.155 221 Y CA 2.140 60.205 58.100 -0.057 0.000 1.164 221 Y CB -0.461 38.009 38.460 0.017 0.000 0.978 221 Y HN 0.164 nan 8.280 nan 0.000 0.513 222 M N -0.013 119.591 119.600 0.007 0.000 2.117 222 M HA -0.203 4.277 4.480 -0.000 0.000 0.262 222 M C 2.364 178.649 176.300 -0.025 0.000 1.065 222 M CA 1.682 56.968 55.300 -0.023 0.000 1.114 222 M CB -0.344 32.310 32.600 0.090 0.000 1.361 222 M HN 0.075 nan 8.290 nan 0.000 0.408 223 K N 0.730 121.113 120.400 -0.029 0.000 2.026 223 K HA -0.142 4.178 4.320 -0.000 0.000 0.208 223 K C 1.996 178.614 176.600 0.030 0.000 1.048 223 K CA 1.505 57.822 56.287 0.049 0.000 0.929 223 K CB -0.170 32.313 32.500 -0.029 0.000 0.713 223 K HN 0.213 nan 8.250 nan 0.000 0.439 224 R N 0.001 120.354 120.500 -0.245 0.000 2.083 224 R HA -0.168 4.172 4.340 -0.000 0.000 0.237 224 R C 2.380 178.588 176.300 -0.155 0.000 1.137 224 R CA 1.771 57.716 56.100 -0.258 0.000 0.951 224 R CB -1.287 28.735 30.300 -0.464 0.000 0.851 224 R HN 0.516 nan 8.270 nan 0.000 0.434 225 H N 1.465 120.299 119.070 -0.392 0.000 2.265 225 H HA -0.102 4.454 4.556 -0.000 0.000 0.295 225 H C 1.872 177.105 175.328 -0.160 0.000 1.084 225 H CA 2.033 57.865 56.048 -0.359 0.000 1.261 225 H CB 0.167 29.629 29.762 -0.500 0.000 1.360 225 H HN -0.119 nan 8.280 nan 0.000 0.487 226 K N -0.088 120.246 120.400 -0.110 0.000 2.026 226 K HA -0.167 4.153 4.320 -0.000 0.000 0.208 226 K C 2.225 178.694 176.600 -0.219 0.000 1.048 226 K CA 1.463 57.642 56.287 -0.180 0.000 0.929 226 K CB -0.889 31.559 32.500 -0.087 0.000 0.713 226 K HN 0.474 nan 8.250 nan 0.000 0.439 227 W N 1.916 123.120 121.300 -0.160 0.000 2.525 227 W HA -0.113 4.547 4.660 -0.000 0.000 0.259 227 W C 2.356 178.793 176.519 -0.136 0.000 1.253 227 W CA 1.333 58.601 57.345 -0.129 0.000 1.262 227 W CB -0.579 28.814 29.460 -0.110 0.000 1.122 227 W HN 0.178 nan 8.180 nan 0.000 0.607 228 S N -0.355 115.341 115.700 -0.007 0.000 2.387 228 S HA -0.249 4.221 4.470 -0.000 0.000 0.230 228 S C 1.776 176.341 174.600 -0.059 0.000 1.035 228 S CA 1.685 59.857 58.200 -0.047 0.000 1.014 228 S CB -1.142 61.986 63.200 -0.120 0.000 0.836 228 S HN 0.104 nan 8.310 nan 0.000 0.466 229 V N 1.915 121.759 119.914 -0.117 0.000 2.332 229 V HA -0.142 3.978 4.120 -0.000 0.000 0.248 229 V C 2.523 178.572 176.094 -0.075 0.000 1.055 229 V CA 2.014 64.245 62.300 -0.116 0.000 1.038 229 V CB -0.786 30.937 31.823 -0.167 0.000 0.651 229 V HN 0.506 nan 8.190 nan 0.000 0.450 230 L N -1.253 119.935 121.223 -0.059 0.000 2.202 230 L HA 0.015 4.355 4.340 -0.000 0.000 0.205 230 L C 2.626 179.532 176.870 0.061 0.000 1.083 230 L CA 0.735 55.572 54.840 -0.004 0.000 0.790 230 L CB -0.515 41.545 42.059 0.003 0.000 0.942 230 L HN 0.166 nan 8.230 nan 0.000 0.452 231 K N 0.510 120.966 120.400 0.093 0.000 2.026 231 K HA -0.120 4.200 4.320 -0.000 0.000 0.208 231 K C 2.224 178.846 176.600 0.037 0.000 1.048 231 K CA 1.879 58.213 56.287 0.079 0.000 0.929 231 K CB -0.430 32.115 32.500 0.076 0.000 0.713 231 K HN 0.374 nan 8.250 nan 0.000 0.439 232 S N 0.423 116.133 115.700 0.016 0.000 2.558 232 S HA 0.004 4.474 4.470 -0.000 0.000 0.217 232 S C 0.961 175.563 174.600 0.002 0.000 0.975 232 S CA -0.344 57.860 58.200 0.006 0.000 0.912 232 S CB -0.013 63.185 63.200 -0.004 0.000 0.776 232 S HN 0.168 nan 8.310 nan 0.000 0.526 233 R N 2.096 122.596 120.500 0.001 0.000 2.583 233 R HA 0.086 4.426 4.340 -0.000 0.000 0.274 233 R C -0.857 175.445 176.300 0.004 0.000 0.998 233 R CA 0.603 56.701 56.100 -0.004 0.000 1.081 233 R CB 0.287 30.582 30.300 -0.008 0.000 0.940 233 R HN 0.325 nan 8.270 nan 0.000 0.413 234 K N 5.548 125.950 120.400 0.003 0.000 2.316 234 K HA 0.397 4.717 4.320 -0.000 0.000 0.251 234 K C -0.533 176.074 176.600 0.010 0.000 0.934 234 K CA -0.768 55.524 56.287 0.008 0.000 0.802 234 K CB 2.140 34.644 32.500 0.008 0.000 1.171 234 K HN 0.588 nan 8.250 nan 0.000 0.426 235 M N -0.423 119.187 119.600 0.017 0.000 2.631 235 M HA 0.864 5.344 4.480 -0.000 0.000 0.288 235 M C -1.638 174.684 176.300 0.038 0.000 1.260 235 M CA -0.905 54.410 55.300 0.024 0.000 0.842 235 M CB 2.489 35.102 32.600 0.022 0.000 1.743 235 M HN 0.623 nan 8.290 nan 0.000 0.461 236 A N 1.323 124.175 122.820 0.055 0.000 2.549 236 A HA 0.701 5.021 4.320 -0.000 0.000 0.297 236 A C -2.391 175.280 177.584 0.144 0.000 1.061 236 A CA -0.514 51.570 52.037 0.079 0.000 0.690 236 A CB 1.590 20.618 19.000 0.047 0.000 1.287 236 A HN 0.857 nan 8.150 nan 0.000 0.402 237 Y N 2.088 122.387 120.300 -0.002 0.000 2.385 237 Y HA 0.557 5.107 4.550 -0.000 0.000 0.341 237 Y C 0.171 176.070 175.900 -0.002 0.000 0.965 237 Y CA -0.956 57.143 58.100 -0.002 0.000 1.180 237 Y CB 0.834 39.293 38.460 -0.001 0.000 1.139 237 Y HN 0.587 nan 8.280 nan 0.000 0.502 238 R N 7.736 128.098 120.500 -0.230 0.000 2.724 238 R HA 0.270 4.610 4.340 -0.000 0.000 0.284 238 R C -2.533 173.545 176.300 -0.369 0.000 1.481 238 R CA -1.529 54.399 56.100 -0.287 0.000 1.652 238 R CB 0.482 30.714 30.300 -0.113 0.000 1.175 238 R HN 0.586 nan 8.270 nan 0.000 0.613 239 P HA 0.195 nan 4.420 nan 0.000 0.272 239 P C -2.136 175.041 177.300 -0.207 0.000 1.223 239 P CA -1.022 61.834 63.100 -0.406 0.000 0.784 239 P CB 0.885 32.282 31.700 -0.505 0.000 0.923 240 P HA -0.154 nan 4.420 nan 0.000 0.216 240 P C 0.252 177.508 177.300 -0.073 0.000 1.150 240 P CA 1.048 64.104 63.100 -0.074 0.000 0.843 240 P CB -0.090 31.584 31.700 -0.044 0.000 0.787 241 K N 0.000 120.353 120.400 -0.078 0.000 2.780 241 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 241 K CA 0.000 56.250 56.287 -0.062 0.000 0.838 241 K CB 0.000 32.448 32.500 -0.087 0.000 1.064 241 K HN 0.000 nan 8.250 nan 0.000 0.543