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 3h1j_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 0.000 174.916 174.900 0.026 0.000 0.946 1 G CA 0.000 45.124 45.100 0.040 0.000 0.502 2 E N 0.503 120.715 120.200 0.019 0.000 2.403 2 E HA 0.265 4.615 4.350 -0.000 0.000 0.188 2 E C -0.008 176.596 176.600 0.006 0.000 1.056 2 E CA -0.174 56.232 56.400 0.011 0.000 0.892 2 E CB -0.369 29.336 29.700 0.008 0.000 1.049 2 E HN 0.405 nan 8.360 nan 0.000 0.465 3 L N -0.378 120.850 121.223 0.009 0.000 2.365 3 L HA 0.644 4.984 4.340 -0.000 0.000 0.273 3 L C -0.760 176.110 176.870 0.001 0.000 1.000 3 L CA -1.056 53.782 54.840 -0.003 0.000 0.819 3 L CB 1.759 43.816 42.059 -0.003 0.000 1.284 3 L HN -0.114 nan 8.230 nan 0.000 0.418 4 E N 2.547 122.737 120.200 -0.017 0.000 2.356 4 E HA 0.538 4.888 4.350 -0.000 0.000 0.275 4 E C -1.613 174.967 176.600 -0.033 0.000 0.904 4 E CA -1.080 55.327 56.400 0.012 0.000 0.757 4 E CB 2.974 32.725 29.700 0.086 0.000 1.232 4 E HN 0.556 nan 8.360 nan 0.000 0.442 5 L N 2.952 124.186 121.223 0.018 0.000 2.259 5 L HA 0.308 4.648 4.340 -0.000 0.000 0.288 5 L C -0.903 176.142 176.870 0.290 0.000 1.051 5 L CA -0.108 54.737 54.840 0.009 0.000 0.824 5 L CB 0.062 42.014 42.059 -0.178 0.000 1.206 5 L HN 0.581 nan 8.230 nan 0.000 0.429 6 H N 5.752 124.934 119.070 0.187 0.000 2.683 6 H HA 0.295 4.851 4.556 -0.000 0.000 0.339 6 H C -1.966 173.585 175.328 0.371 0.000 1.081 6 H CA -1.866 54.333 56.048 0.251 0.000 1.432 6 H CB 0.467 30.318 29.762 0.148 0.000 1.462 6 H HN 0.572 nan 8.280 nan 0.000 0.557 7 P HA 0.060 nan 4.420 nan 0.000 0.272 7 P C -2.400 175.094 177.300 0.323 0.000 1.240 7 P CA -1.198 62.130 63.100 0.381 0.000 0.791 7 P CB 0.588 32.422 31.700 0.223 0.000 0.978 8 P HA 0.297 nan 4.420 nan 0.000 0.293 8 P C -1.054 176.346 177.300 0.166 0.000 1.304 8 P CA -0.546 62.631 63.100 0.128 0.000 0.767 8 P CB 0.528 32.188 31.700 -0.067 0.000 1.247 9 A N 0.410 123.231 122.820 0.001 0.000 2.399 9 A HA 0.535 4.855 4.320 -0.000 0.000 0.327 9 A C -0.535 177.011 177.584 -0.063 0.000 1.367 9 A CA -0.568 51.533 52.037 0.107 0.000 0.842 9 A CB -0.802 18.254 19.000 0.092 0.000 1.142 9 A HN 0.257 nan 8.150 nan 0.000 0.495 10 F N 3.009 122.872 119.950 -0.144 0.000 2.429 10 F HA 0.349 4.876 4.527 -0.000 0.000 0.348 10 F C -1.349 174.127 175.800 -0.541 0.000 1.109 10 F CA -1.932 55.765 58.000 -0.504 0.000 1.232 10 F CB 0.524 38.898 39.000 -1.043 0.000 1.157 10 F HN 0.401 nan 8.300 nan 0.000 0.564 11 P HA -0.004 nan 4.420 nan 0.000 0.230 11 P C -1.087 176.081 177.300 -0.220 0.000 1.791 11 P CA -0.284 62.704 63.100 -0.187 0.000 1.020 11 P CB -0.582 31.031 31.700 -0.146 0.000 1.977 12 W N 1.317 122.527 121.300 -0.151 0.000 2.257 12 W HA 0.003 4.663 4.660 -0.000 0.000 0.337 12 W C 1.908 178.245 176.519 -0.304 0.000 1.321 12 W CA 0.162 57.312 57.345 -0.325 0.000 1.267 12 W CB -0.341 28.710 29.460 -0.681 0.000 1.187 12 W HN 0.259 nan 8.180 nan 0.000 0.565 13 S N 0.667 116.378 115.700 0.017 0.000 2.537 13 S HA -0.245 4.225 4.470 -0.000 0.000 0.240 13 S C 1.130 175.799 174.600 0.115 0.000 0.981 13 S CA 1.473 59.710 58.200 0.062 0.000 0.948 13 S CB -0.790 62.472 63.200 0.105 0.000 0.759 13 S HN 0.733 nan 8.310 nan 0.000 0.531 14 H N -1.716 117.482 119.070 0.213 0.000 2.672 14 H HA 0.427 4.983 4.556 -0.000 0.000 0.277 14 H C 1.671 177.138 175.328 0.233 0.000 1.074 14 H CA 0.186 56.360 56.048 0.210 0.000 1.173 14 H CB -0.462 29.372 29.762 0.120 0.000 1.558 14 H HN 0.401 nan 8.280 nan 0.000 0.539 15 G N 1.429 110.254 108.800 0.042 0.000 2.422 15 G HA2 -0.119 3.841 3.960 -0.000 0.000 0.218 15 G HA3 -0.119 3.841 3.960 -0.000 0.000 0.218 15 G C 1.043 176.025 174.900 0.136 0.000 1.146 15 G CA 0.411 45.585 45.100 0.124 0.000 0.769 15 G HN 0.514 nan 8.290 nan 0.000 0.547 16 G N 0.772 109.640 108.800 0.113 0.000 2.441 16 G HA2 0.383 4.343 3.960 -0.000 0.000 0.243 16 G HA3 0.383 4.343 3.960 -0.000 0.000 0.243 16 G C -0.580 174.365 174.900 0.076 0.000 1.281 16 G CA -0.381 44.770 45.100 0.084 0.000 0.854 16 G HN 0.074 nan 8.290 nan 0.000 0.560 17 P HA -0.117 nan 4.420 nan 0.000 0.222 17 P C 1.079 178.383 177.300 0.008 0.000 1.142 17 P CA 1.043 64.153 63.100 0.016 0.000 0.788 17 P CB 0.304 32.010 31.700 0.010 0.000 0.767 18 L N -1.559 119.680 121.223 0.028 0.000 2.858 18 L HA 0.181 4.521 4.340 -0.000 0.000 0.251 18 L C 0.324 177.227 176.870 0.055 0.000 1.149 18 L CA 0.024 54.880 54.840 0.026 0.000 0.955 18 L CB 0.309 42.380 42.059 0.021 0.000 1.289 18 L HN -0.212 nan 8.230 nan 0.000 0.542 19 S N 1.451 117.204 115.700 0.089 0.000 2.416 19 S HA 0.550 5.020 4.470 -0.000 0.000 0.287 19 S C 0.594 175.341 174.600 0.244 0.000 1.139 19 S CA -0.517 57.768 58.200 0.142 0.000 1.058 19 S CB 1.386 64.673 63.200 0.145 0.000 0.967 19 S HN 0.273 nan 8.310 nan 0.000 0.495 20 A N 3.903 126.856 122.820 0.222 0.000 2.292 20 A HA 0.555 4.875 4.320 -0.000 0.000 0.265 20 A C 0.256 178.052 177.584 0.353 0.000 1.133 20 A CA -0.457 51.766 52.037 0.310 0.000 0.807 20 A CB 0.070 19.182 19.000 0.188 0.000 1.102 20 A HN 0.796 nan 8.150 nan 0.000 0.502 21 L N -0.184 121.223 121.223 0.306 0.000 2.399 21 L HA 0.227 4.567 4.340 -0.000 0.000 0.266 21 L C -0.045 176.998 176.870 0.288 0.000 1.114 21 L CA -0.450 54.497 54.840 0.178 0.000 0.804 21 L CB 0.783 42.805 42.059 -0.061 0.000 1.146 21 L HN 0.734 nan 8.230 nan 0.000 0.451 22 D N 0.369 120.910 120.400 0.234 0.000 2.422 22 D HA 0.056 4.696 4.640 -0.000 0.000 0.227 22 D C 1.214 177.625 176.300 0.186 0.000 1.190 22 D CA 0.137 54.249 54.000 0.185 0.000 0.905 22 D CB 0.349 41.236 40.800 0.145 0.000 1.034 22 D HN 0.410 nan 8.370 nan 0.000 0.507 23 H N 1.452 120.508 119.070 -0.024 0.000 2.457 23 H HA -0.120 4.436 4.556 -0.000 0.000 0.297 23 H C 1.613 176.881 175.328 -0.098 0.000 1.092 23 H CA 1.091 57.090 56.048 -0.081 0.000 1.309 23 H CB 0.506 30.217 29.762 -0.086 0.000 1.382 23 H HN 0.366 nan 8.280 nan 0.000 0.535 24 S N 0.218 115.948 115.700 0.050 0.000 2.356 24 S HA -0.182 4.288 4.470 -0.000 0.000 0.223 24 S C 2.285 176.846 174.600 -0.064 0.000 1.032 24 S CA 1.206 59.387 58.200 -0.032 0.000 1.005 24 S CB -0.309 62.873 63.200 -0.029 0.000 0.867 24 S HN 0.323 nan 8.310 nan 0.000 0.449 25 S N 0.743 116.430 115.700 -0.021 0.000 2.423 25 S HA -0.032 4.438 4.470 -0.000 0.000 0.231 25 S C 1.793 176.396 174.600 0.004 0.000 1.014 25 S CA 0.779 58.967 58.200 -0.020 0.000 0.965 25 S CB -0.381 62.855 63.200 0.059 0.000 0.785 25 S HN 0.327 nan 8.310 nan 0.000 0.495 26 V N 1.795 121.709 119.914 -0.000 0.000 2.453 26 V HA -0.033 4.087 4.120 -0.000 0.000 0.247 26 V C 2.592 178.695 176.094 0.015 0.000 1.048 26 V CA 1.814 64.126 62.300 0.020 0.000 1.049 26 V CB -0.706 31.001 31.823 -0.194 0.000 0.672 26 V HN 0.460 nan 8.190 nan 0.000 0.457 27 R N 0.118 120.564 120.500 -0.090 0.000 2.073 27 R HA -0.166 4.174 4.340 -0.000 0.000 0.234 27 R C 2.571 178.848 176.300 -0.039 0.000 1.134 27 R CA 1.678 57.709 56.100 -0.115 0.000 0.952 27 R CB -0.217 29.948 30.300 -0.226 0.000 0.850 27 R HN 0.370 nan 8.270 nan 0.000 0.433 28 R N -0.574 119.851 120.500 -0.125 0.000 2.082 28 R HA -0.123 4.217 4.340 -0.000 0.000 0.234 28 R C 2.361 178.615 176.300 -0.077 0.000 1.136 28 R CA 1.711 57.681 56.100 -0.217 0.000 0.935 28 R CB -0.808 29.177 30.300 -0.524 0.000 0.842 28 R HN 0.456 nan 8.270 nan 0.000 0.430 29 G N 0.730 109.508 108.800 -0.038 0.000 2.505 29 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.220 29 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.220 29 G C 1.227 175.863 174.900 -0.441 0.000 1.145 29 G CA 0.935 46.021 45.100 -0.023 0.000 0.761 29 G HN 0.356 nan 8.290 nan 0.000 0.571 30 F N 1.298 120.726 119.950 -0.870 0.000 2.043 30 F HA -0.205 4.322 4.527 -0.000 0.000 0.297 30 F C 2.741 178.241 175.800 -0.501 0.000 1.121 30 F CA 2.410 59.707 58.000 -1.172 0.000 1.199 30 F CB -0.758 37.930 39.000 -0.520 0.000 0.968 30 F HN 0.293 nan 8.300 nan 0.000 0.478 31 Q N 0.043 119.560 119.800 -0.472 0.000 2.077 31 Q HA -0.213 4.127 4.340 -0.000 0.000 0.206 31 Q C 2.220 177.999 176.000 -0.367 0.000 0.989 31 Q CA 2.743 58.301 55.803 -0.408 0.000 0.853 31 Q CB -0.391 28.327 28.738 -0.034 0.000 0.907 31 Q HN 0.411 nan 8.270 nan 0.000 0.418 32 V N 0.246 120.043 119.914 -0.196 0.000 2.332 32 V HA -0.284 3.836 4.120 -0.000 0.000 0.248 32 V C 2.008 177.968 176.094 -0.222 0.000 1.055 32 V CA 2.160 64.374 62.300 -0.144 0.000 1.038 32 V CB -0.886 30.936 31.823 -0.002 0.000 0.651 32 V HN 0.501 nan 8.190 nan 0.000 0.450 33 Y N 1.277 121.355 120.300 -0.370 0.000 2.133 33 Y HA -0.222 4.328 4.550 -0.000 0.000 0.287 33 Y C 2.653 178.332 175.900 -0.369 0.000 1.134 33 Y CA 2.283 60.211 58.100 -0.287 0.000 1.133 33 Y CB -0.377 37.924 38.460 -0.266 0.000 0.987 33 Y HN 0.152 nan 8.280 nan 0.000 0.502 34 K N 0.100 120.002 120.400 -0.829 0.000 1.991 34 K HA -0.257 4.063 4.320 -0.000 0.000 0.212 34 K C 1.920 178.180 176.600 -0.567 0.000 1.049 34 K CA 2.301 58.092 56.287 -0.827 0.000 0.932 34 K CB -0.313 31.585 32.500 -1.004 0.000 0.717 34 K HN 0.508 nan 8.250 nan 0.000 0.441 35 Q N -0.400 119.132 119.800 -0.448 0.000 2.451 35 Q HA -0.004 4.336 4.340 -0.000 0.000 0.206 35 Q C 1.410 177.245 176.000 -0.275 0.000 0.947 35 Q CA 0.393 56.012 55.803 -0.306 0.000 0.937 35 Q CB 0.762 29.356 28.738 -0.240 0.000 1.025 35 Q HN 0.187 nan 8.270 nan 0.000 0.511 36 V N -2.038 117.691 119.914 -0.307 0.000 3.279 36 V HA -0.110 4.010 4.120 -0.000 0.000 0.213 36 V C 1.789 177.750 176.094 -0.221 0.000 1.335 36 V CA 0.433 62.589 62.300 -0.241 0.000 1.317 36 V CB 0.036 31.731 31.823 -0.212 0.000 1.209 36 V HN 0.336 nan 8.190 nan 0.000 0.525 37 C N 1.555 120.716 119.300 -0.231 0.000 2.466 37 C HA -0.075 4.385 4.460 -0.000 0.000 0.278 37 C C 3.183 178.039 174.990 -0.224 0.000 1.288 37 C CA 1.092 60.052 59.018 -0.097 0.000 1.722 37 C CB -1.091 26.714 27.740 0.109 0.000 2.017 37 C HN 0.724 nan 8.230 nan 0.000 0.488 38 S N 2.523 117.808 115.700 -0.693 0.000 2.440 38 S HA -0.159 4.311 4.470 -0.000 0.000 0.240 38 S C 1.824 176.259 174.600 -0.275 0.000 1.014 38 S CA 1.427 59.260 58.200 -0.612 0.000 0.980 38 S CB -0.568 62.151 63.200 -0.803 0.000 0.775 38 S HN 0.677 nan 8.310 nan 0.000 0.499 39 A N -0.190 122.479 122.820 -0.252 0.000 2.125 39 A HA 0.049 4.369 4.320 -0.000 0.000 0.219 39 A C 1.998 179.466 177.584 -0.194 0.000 1.156 39 A CA 1.258 53.172 52.037 -0.207 0.000 0.671 39 A CB -0.859 18.044 19.000 -0.163 0.000 0.794 39 A HN 0.784 nan 8.150 nan 0.000 0.459 40 C N -2.602 116.609 119.300 -0.148 0.000 4.100 40 C HA 0.322 4.782 4.460 -0.000 0.000 0.393 40 C C 0.175 175.108 174.990 -0.096 0.000 1.619 40 C CA -0.770 58.206 59.018 -0.069 0.000 1.976 40 C CB -0.599 27.044 27.740 -0.162 0.000 2.992 40 C HN 0.538 nan 8.230 nan 0.000 0.694 41 H N 2.032 121.193 119.070 0.152 0.000 2.466 41 H HA 0.478 5.034 4.556 -0.000 0.000 0.338 41 H C -0.079 175.433 175.328 0.307 0.000 1.091 41 H CA 0.309 56.504 56.048 0.245 0.000 1.207 41 H CB 1.856 31.793 29.762 0.292 0.000 1.466 41 H HN 0.356 nan 8.280 nan 0.000 0.493 42 S N 2.205 118.149 115.700 0.408 0.000 2.585 42 S HA 0.418 4.888 4.470 -0.000 0.000 0.277 42 S C 0.400 175.192 174.600 0.320 0.000 1.241 42 S CA -0.945 57.456 58.200 0.335 0.000 1.041 42 S CB 1.620 64.956 63.200 0.227 0.000 0.987 42 S HN 0.676 nan 8.310 nan 0.000 0.512 43 M N 2.420 122.200 119.600 0.299 0.000 2.693 43 M HA 0.327 4.807 4.480 -0.000 0.000 0.224 43 M C -0.536 175.824 176.300 0.100 0.000 1.149 43 M CA -0.325 55.068 55.300 0.155 0.000 0.622 43 M CB 0.229 32.877 32.600 0.080 0.000 1.443 43 M HN 0.684 nan 8.290 nan 0.000 0.431 44 D N 1.004 121.408 120.400 0.007 0.000 2.228 44 D HA -0.181 4.459 4.640 -0.000 0.000 0.203 44 D C 0.469 176.546 176.300 -0.372 0.000 0.988 44 D CA 1.789 55.658 54.000 -0.218 0.000 0.864 44 D CB -0.109 40.441 40.800 -0.417 0.000 0.928 44 D HN 0.630 nan 8.370 nan 0.000 0.469 45 Y N -0.086 120.196 120.300 -0.031 0.000 2.470 45 Y HA 0.202 4.752 4.550 -0.000 0.000 0.284 45 Y C 0.418 176.294 175.900 -0.041 0.000 1.188 45 Y CA -0.293 57.795 58.100 -0.020 0.000 1.269 45 Y CB 0.528 38.893 38.460 -0.158 0.000 1.094 45 Y HN -0.287 nan 8.280 nan 0.000 0.518 46 V N 0.021 119.862 119.914 -0.123 0.000 2.680 46 V HA 0.865 4.985 4.120 -0.000 0.000 0.309 46 V C -0.122 175.309 176.094 -1.106 0.000 1.052 46 V CA -1.254 60.688 62.300 -0.596 0.000 0.908 46 V CB 1.534 32.929 31.823 -0.714 0.000 1.001 46 V HN 0.102 nan 8.190 nan 0.000 0.431 47 A N 1.851 124.023 122.820 -1.079 0.000 2.423 47 A HA 0.823 5.143 4.320 -0.000 0.000 0.304 47 A C 0.062 177.341 177.584 -0.509 0.000 1.104 47 A CA -0.513 50.954 52.037 -0.949 0.000 0.757 47 A CB 0.853 19.241 19.000 -1.021 0.000 1.313 47 A HN 0.624 nan 8.150 nan 0.000 0.423 48 F N 0.565 120.442 119.950 -0.122 0.000 2.236 48 F HA -0.221 4.306 4.527 -0.000 0.000 0.302 48 F C 2.627 178.392 175.800 -0.058 0.000 1.073 48 F CA 2.077 60.116 58.000 0.064 0.000 1.336 48 F CB -0.276 38.779 39.000 0.092 0.000 1.040 48 F HN 0.777 nan 8.300 nan 0.000 0.507 49 R N 0.369 120.906 120.500 0.060 0.000 2.115 49 R HA -0.106 4.234 4.340 -0.000 0.000 0.230 49 R C 1.616 177.917 176.300 0.003 0.000 1.111 49 R CA 1.536 57.646 56.100 0.015 0.000 0.976 49 R CB -0.895 29.392 30.300 -0.022 0.000 0.870 49 R HN 0.204 nan 8.270 nan 0.000 0.445 50 N N 1.286 119.965 118.700 -0.034 0.000 2.272 50 N HA -0.118 4.622 4.740 -0.000 0.000 0.185 50 N C 1.849 177.473 175.510 0.189 0.000 1.014 50 N CA 1.157 54.251 53.050 0.073 0.000 0.870 50 N CB -0.109 38.402 38.487 0.039 0.000 0.975 50 N HN 0.321 nan 8.380 nan 0.000 0.433 51 L N 0.996 122.248 121.223 0.049 0.000 2.072 51 L HA 0.026 4.366 4.340 -0.000 0.000 0.205 51 L C 0.853 177.720 176.870 -0.005 0.000 1.079 51 L CA 0.301 55.086 54.840 -0.090 0.000 0.752 51 L CB -0.349 41.495 42.059 -0.359 0.000 0.906 51 L HN 0.027 nan 8.230 nan 0.000 0.436 52 I N 1.100 121.683 120.570 0.022 0.000 2.989 52 I HA -0.173 3.997 4.170 -0.000 0.000 0.311 52 I C 1.556 177.705 176.117 0.054 0.000 1.221 52 I CA 1.076 62.404 61.300 0.046 0.000 1.449 52 I CB -0.243 37.782 38.000 0.041 0.000 1.325 52 I HN 0.472 nan 8.210 nan 0.000 0.557 53 G N 3.807 112.639 108.800 0.054 0.000 2.196 53 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.268 53 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.268 53 G C 0.582 175.533 174.900 0.084 0.000 0.975 53 G CA 0.540 45.676 45.100 0.061 0.000 0.648 53 G HN 0.500 nan 8.290 nan 0.000 0.538 54 V N -0.218 119.726 119.914 0.050 0.000 2.870 54 V HA 0.192 4.312 4.120 -0.000 0.000 0.232 54 V C 2.459 178.508 176.094 -0.076 0.000 1.161 54 V CA 2.670 64.971 62.300 0.000 0.000 1.204 54 V CB 0.261 32.006 31.823 -0.130 0.000 1.003 54 V HN 0.747 nan 8.190 nan 0.000 0.499 55 T N -2.752 111.708 114.554 -0.156 0.000 2.964 55 T HA 0.265 4.615 4.350 -0.000 0.000 0.249 55 T C 0.471 175.004 174.700 -0.278 0.000 1.000 55 T CA 0.142 62.116 62.100 -0.211 0.000 0.992 55 T CB 0.131 68.833 68.868 -0.278 0.000 1.087 55 T HN 0.459 nan 8.240 nan 0.000 0.489 56 H N 1.747 120.732 119.070 -0.142 0.000 2.834 56 H HA 0.649 5.205 4.556 -0.000 0.000 0.369 56 H C 0.129 175.432 175.328 -0.042 0.000 1.174 56 H CA -0.502 55.494 56.048 -0.086 0.000 1.165 56 H CB 1.343 31.040 29.762 -0.108 0.000 1.820 56 H HN 0.251 nan 8.280 nan 0.000 0.558 57 T N -2.363 112.253 114.554 0.104 0.000 2.828 57 T HA 0.061 4.411 4.350 -0.000 0.000 0.290 57 T C 1.326 176.069 174.700 0.071 0.000 1.019 57 T CA -0.498 61.640 62.100 0.063 0.000 1.031 57 T CB 1.183 70.076 68.868 0.042 0.000 1.001 57 T HN 0.839 nan 8.240 nan 0.000 0.531 58 E N 1.064 121.293 120.200 0.049 0.000 2.070 58 E HA -0.211 4.139 4.350 -0.000 0.000 0.197 58 E C 2.302 178.927 176.600 0.041 0.000 1.004 58 E CA 1.454 57.879 56.400 0.042 0.000 0.805 58 E CB -0.730 28.988 29.700 0.030 0.000 0.744 58 E HN 0.802 nan 8.360 nan 0.000 0.451 59 A N 1.066 123.909 122.820 0.038 0.000 1.873 59 A HA -0.301 4.019 4.320 -0.000 0.000 0.218 59 A C 2.036 179.648 177.584 0.048 0.000 1.193 59 A CA 2.042 54.100 52.037 0.035 0.000 0.629 59 A CB -0.848 18.171 19.000 0.031 0.000 0.826 59 A HN 0.455 nan 8.150 nan 0.000 0.447 60 E N -0.501 119.742 120.200 0.072 0.000 2.097 60 E HA -0.211 4.139 4.350 -0.000 0.000 0.196 60 E C 2.328 178.982 176.600 0.090 0.000 1.000 60 E CA 1.177 57.642 56.400 0.108 0.000 0.804 60 E CB -0.332 29.474 29.700 0.178 0.000 0.740 60 E HN 0.646 nan 8.360 nan 0.000 0.454 61 A N 1.563 124.421 122.820 0.064 0.000 1.877 61 A HA -0.233 4.087 4.320 -0.000 0.000 0.216 61 A C 2.068 179.689 177.584 0.061 0.000 1.186 61 A CA 1.654 53.717 52.037 0.043 0.000 0.620 61 A CB -0.411 18.612 19.000 0.039 0.000 0.822 61 A HN 0.083 nan 8.150 nan 0.000 0.443 62 K N -0.246 120.170 120.400 0.026 0.000 2.032 62 K HA -0.166 4.154 4.320 -0.000 0.000 0.209 62 K C 2.204 178.779 176.600 -0.041 0.000 1.048 62 K CA 1.388 57.665 56.287 -0.017 0.000 0.927 62 K CB -0.400 32.096 32.500 -0.007 0.000 0.712 62 K HN 0.364 nan 8.250 nan 0.000 0.441 63 A N 1.638 124.458 122.820 0.001 0.000 1.849 63 A HA -0.214 4.106 4.320 -0.000 0.000 0.217 63 A C 2.198 179.781 177.584 -0.001 0.000 1.202 63 A CA 1.874 53.915 52.037 0.006 0.000 0.629 63 A CB -1.001 18.023 19.000 0.039 0.000 0.834 63 A HN 0.377 nan 8.150 nan 0.000 0.447 64 L N -0.860 120.403 121.223 0.067 0.000 2.089 64 L HA -0.300 4.040 4.340 -0.000 0.000 0.213 64 L C 3.077 179.925 176.870 -0.036 0.000 1.079 64 L CA 1.231 56.169 54.840 0.164 0.000 0.758 64 L CB -0.528 41.745 42.059 0.356 0.000 0.891 64 L HN 0.514 nan 8.230 nan 0.000 0.433 65 A N -0.032 122.565 122.820 -0.371 0.000 1.858 65 A HA -0.233 4.087 4.320 -0.000 0.000 0.216 65 A C 2.117 179.386 177.584 -0.525 0.000 1.190 65 A CA 1.771 53.187 52.037 -1.035 0.000 0.617 65 A CB -0.524 18.056 19.000 -0.701 0.000 0.827 65 A HN 0.476 nan 8.150 nan 0.000 0.443 66 E N -0.032 120.014 120.200 -0.258 0.000 2.265 66 E HA -0.186 4.164 4.350 -0.000 0.000 0.196 66 E C 1.644 178.184 176.600 -0.100 0.000 0.996 66 E CA 1.001 57.314 56.400 -0.145 0.000 0.832 66 E CB -0.198 29.451 29.700 -0.084 0.000 0.756 66 E HN 0.707 nan 8.360 nan 0.000 0.491 67 E N 0.454 120.603 120.200 -0.084 0.000 2.396 67 E HA -0.092 4.258 4.350 -0.000 0.000 0.200 67 E C -0.155 176.428 176.600 -0.029 0.000 1.023 67 E CA 0.331 56.711 56.400 -0.033 0.000 0.857 67 E CB 0.254 29.956 29.700 0.004 0.000 0.775 67 E HN 0.024 nan 8.360 nan 0.000 0.525 68 V N 1.670 121.549 119.914 -0.058 0.000 2.513 68 V HA 0.166 4.286 4.120 -0.000 0.000 0.299 68 V C 0.102 176.176 176.094 -0.033 0.000 1.035 68 V CA -0.859 61.428 62.300 -0.022 0.000 0.889 68 V CB 1.980 33.822 31.823 0.030 0.000 0.988 68 V HN -0.039 nan 8.190 nan 0.000 0.440 69 E N 2.611 122.803 120.200 -0.014 0.000 2.259 69 E HA 0.477 4.827 4.350 -0.000 0.000 0.281 69 E C -0.956 175.633 176.600 -0.019 0.000 1.027 69 E CA -0.121 56.269 56.400 -0.016 0.000 0.838 69 E CB 2.097 31.792 29.700 -0.008 0.000 1.066 69 E HN 0.469 nan 8.360 nan 0.000 0.401 70 V N 2.731 122.622 119.914 -0.037 0.000 2.715 70 V HA 0.235 4.355 4.120 -0.000 0.000 0.310 70 V C 0.090 176.116 176.094 -0.113 0.000 1.054 70 V CA -0.930 61.341 62.300 -0.050 0.000 0.928 70 V CB 1.909 33.707 31.823 -0.041 0.000 1.007 70 V HN 0.569 nan 8.190 nan 0.000 0.437 71 Q N 2.125 121.854 119.800 -0.119 0.000 2.296 71 Q HA 0.374 4.714 4.340 -0.000 0.000 0.257 71 Q C -1.176 174.654 176.000 -0.284 0.000 0.942 71 Q CA -0.160 55.525 55.803 -0.197 0.000 0.939 71 Q CB 1.254 29.922 28.738 -0.117 0.000 1.198 71 Q HN 0.852 nan 8.270 nan 0.000 0.429 72 D N 1.716 121.773 120.400 -0.571 0.000 2.758 72 D HA 0.823 5.463 4.640 -0.000 0.000 0.262 72 D C -0.383 175.544 176.300 -0.622 0.000 1.113 72 D CA 0.664 54.307 54.000 -0.596 0.000 1.114 72 D CB 1.696 42.088 40.800 -0.681 0.000 1.363 72 D HN 0.787 nan 8.370 nan 0.000 0.617 73 G N -0.133 108.513 108.800 -0.257 0.000 2.409 73 G HA2 0.038 3.998 3.960 -0.000 0.000 0.421 73 G HA3 0.038 3.998 3.960 -0.000 0.000 0.421 73 G C -2.443 172.512 174.900 0.093 0.000 1.259 73 G CA -0.420 44.780 45.100 0.167 0.000 1.011 73 G HN 0.545 nan 8.290 nan 0.000 0.497 74 P HA 0.405 nan 4.420 nan 0.000 0.273 74 P C -0.370 177.059 177.300 0.214 0.000 1.250 74 P CA 0.489 63.686 63.100 0.161 0.000 0.793 74 P CB 0.668 32.423 31.700 0.091 0.000 1.011 75 D N -0.183 120.327 120.400 0.182 0.000 2.481 75 D HA 0.074 4.714 4.640 -0.000 0.000 0.283 75 D C 1.026 177.338 176.300 0.021 0.000 1.192 75 D CA -0.165 53.872 54.000 0.062 0.000 1.100 75 D CB -0.436 40.294 40.800 -0.117 0.000 1.166 75 D HN 0.171 nan 8.370 nan 0.000 0.584 76 E N -0.870 119.315 120.200 -0.026 0.000 2.153 76 E HA -0.075 4.275 4.350 -0.000 0.000 0.194 76 E C 1.033 177.630 176.600 -0.004 0.000 0.988 76 E CA 1.101 57.491 56.400 -0.016 0.000 0.811 76 E CB -0.301 29.378 29.700 -0.034 0.000 0.746 76 E HN 0.349 nan 8.360 nan 0.000 0.466 77 N N -0.277 118.420 118.700 -0.005 0.000 2.270 77 N HA 0.102 4.842 4.740 -0.000 0.000 0.198 77 N C 0.536 176.058 175.510 0.020 0.000 1.117 77 N CA 0.794 53.847 53.050 0.005 0.000 0.845 77 N CB 1.102 39.589 38.487 -0.000 0.000 0.980 77 N HN 0.214 nan 8.380 nan 0.000 0.486 78 G N 0.998 109.817 108.800 0.033 0.000 2.212 78 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.255 78 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.255 78 G C -0.460 174.478 174.900 0.063 0.000 1.062 78 G CA -0.158 44.970 45.100 0.047 0.000 0.815 78 G HN 0.216 nan 8.290 nan 0.000 0.497 79 E N -0.560 119.692 120.200 0.086 0.000 2.202 79 E HA 0.616 4.966 4.350 -0.000 0.000 0.272 79 E C 1.007 177.735 176.600 0.213 0.000 0.951 79 E CA -0.699 55.769 56.400 0.113 0.000 0.813 79 E CB 1.742 31.496 29.700 0.089 0.000 1.151 79 E HN 0.332 nan 8.360 nan 0.000 0.398 80 L N 2.077 123.403 121.223 0.171 0.000 2.479 80 L HA 0.486 4.826 4.340 -0.000 0.000 0.249 80 L C 0.011 177.057 176.870 0.293 0.000 1.178 80 L CA -0.419 54.512 54.840 0.152 0.000 0.811 80 L CB 0.273 42.351 42.059 0.033 0.000 1.187 80 L HN 0.542 nan 8.230 nan 0.000 0.480 81 F N -1.830 118.125 119.950 0.008 0.000 2.793 81 F HA 0.456 4.983 4.527 -0.000 0.000 0.316 81 F C -1.206 174.598 175.800 0.006 0.000 1.147 81 F CA -1.429 56.575 58.000 0.006 0.000 0.930 81 F CB 0.595 39.598 39.000 0.004 0.000 1.277 81 F HN 0.060 nan 8.300 nan 0.000 0.443 82 M N 2.407 122.065 119.600 0.095 0.000 2.283 82 M HA 0.653 5.133 4.480 -0.000 0.000 0.314 82 M C -0.222 176.132 176.300 0.090 0.000 1.153 82 M CA -0.244 55.055 55.300 -0.002 0.000 1.084 82 M CB 1.380 34.001 32.600 0.036 0.000 1.468 82 M HN 0.922 nan 8.290 nan 0.000 0.474 83 R N 0.202 120.709 120.500 0.012 0.000 2.709 83 R HA 0.612 4.952 4.340 -0.000 0.000 0.270 83 R C -3.223 173.081 176.300 0.006 0.000 1.038 83 R CA -1.366 54.770 56.100 0.060 0.000 0.872 83 R CB 1.121 31.465 30.300 0.072 0.000 1.259 83 R HN 0.338 nan 8.270 nan 0.000 0.473 84 P HA 0.078 nan 4.420 nan 0.000 0.271 84 P C -0.156 177.110 177.300 -0.057 0.000 1.244 84 P CA 0.048 63.132 63.100 -0.026 0.000 0.793 84 P CB 0.475 32.163 31.700 -0.020 0.000 0.984 85 G N 0.680 109.413 108.800 -0.110 0.000 2.448 85 G HA2 0.404 4.364 3.960 -0.000 0.000 0.285 85 G HA3 0.404 4.364 3.960 -0.000 0.000 0.285 85 G C -0.580 174.218 174.900 -0.171 0.000 1.176 85 G CA -0.592 44.405 45.100 -0.172 0.000 0.852 85 G HN 0.383 nan 8.290 nan 0.000 0.530 86 K N 0.528 120.842 120.400 -0.144 0.000 2.281 86 K HA 0.294 4.614 4.320 -0.000 0.000 0.242 86 K C 1.445 177.983 176.600 -0.103 0.000 0.971 86 K CA -0.824 55.407 56.287 -0.092 0.000 0.834 86 K CB 2.655 35.136 32.500 -0.030 0.000 1.181 86 K HN 0.496 nan 8.250 nan 0.000 0.435 87 I N -1.395 119.144 120.570 -0.052 0.000 2.850 87 I HA -0.208 3.962 4.170 -0.000 0.000 0.266 87 I C 1.508 177.650 176.117 0.043 0.000 1.257 87 I CA 1.388 62.699 61.300 0.019 0.000 1.465 87 I CB -0.308 37.711 38.000 0.031 0.000 1.091 87 I HN 0.450 nan 8.210 nan 0.000 0.467 88 S N -0.224 115.485 115.700 0.014 0.000 2.496 88 S HA 0.028 4.498 4.470 -0.000 0.000 0.224 88 S C 0.607 175.223 174.600 0.028 0.000 0.996 88 S CA -0.178 58.026 58.200 0.007 0.000 0.927 88 S CB -0.567 62.650 63.200 0.028 0.000 0.774 88 S HN 0.430 nan 8.310 nan 0.000 0.524 89 D N 1.133 121.588 120.400 0.091 0.000 2.357 89 D HA 0.286 4.926 4.640 -0.000 0.000 0.242 89 D C -0.462 175.980 176.300 0.236 0.000 1.153 89 D CA 0.108 54.228 54.000 0.200 0.000 0.918 89 D CB 0.287 41.191 40.800 0.173 0.000 1.181 89 D HN 0.227 nan 8.370 nan 0.000 0.435 90 Y N -0.287 120.117 120.300 0.174 0.000 2.458 90 Y HA 0.232 4.782 4.550 -0.000 0.000 0.322 90 Y C 0.638 176.700 175.900 0.270 0.000 1.259 90 Y CA -0.871 57.263 58.100 0.056 0.000 1.302 90 Y CB 0.441 38.861 38.460 -0.068 0.000 1.314 90 Y HN 0.139 nan 8.280 nan 0.000 0.509 91 F N 2.194 122.243 119.950 0.164 0.000 2.578 91 F HA 0.158 4.685 4.527 -0.000 0.000 0.376 91 F C -1.805 174.128 175.800 0.223 0.000 1.085 91 F CA -3.155 54.930 58.000 0.141 0.000 1.260 91 F CB -0.823 38.242 39.000 0.109 0.000 1.095 91 F HN 0.175 nan 8.300 nan 0.000 0.573 92 P HA -0.024 nan 4.420 nan 0.000 0.262 92 P C -0.738 176.668 177.300 0.177 0.000 1.182 92 P CA 0.154 63.405 63.100 0.250 0.000 0.761 92 P CB 0.267 32.087 31.700 0.200 0.000 0.795 93 K N 6.037 126.507 120.400 0.118 0.000 2.297 93 K HA 0.139 4.459 4.320 -0.000 0.000 0.286 93 K C -1.177 175.410 176.600 -0.022 0.000 1.053 93 K CA -1.264 55.073 56.287 0.083 0.000 0.940 93 K CB 0.336 32.885 32.500 0.081 0.000 1.019 93 K HN 0.408 nan 8.250 nan 0.000 0.475 94 P HA -0.145 nan 4.420 nan 0.000 0.226 94 P C -0.713 176.147 177.300 -0.733 0.000 1.153 94 P CA 1.204 64.011 63.100 -0.488 0.000 0.777 94 P CB 0.222 31.522 31.700 -0.666 0.000 0.794 95 Y N -1.185 119.131 120.300 0.026 0.000 2.562 95 Y HA 0.365 4.915 4.550 -0.000 0.000 0.345 95 Y C -1.598 174.315 175.900 0.021 0.000 1.045 95 Y CA -2.301 55.810 58.100 0.018 0.000 1.028 95 Y CB 0.814 39.282 38.460 0.013 0.000 1.297 95 Y HN -0.335 nan 8.280 nan 0.000 0.463 96 P HA 0.010 nan 4.420 nan 0.000 0.241 96 P C -1.095 176.257 177.300 0.086 0.000 1.191 96 P CA 0.888 64.045 63.100 0.095 0.000 0.771 96 P CB 0.287 32.029 31.700 0.070 0.000 0.929 97 N N -3.050 115.715 118.700 0.109 0.000 4.059 97 N HA 0.091 4.831 4.740 -0.000 0.000 0.212 97 N C -2.685 172.851 175.510 0.043 0.000 1.159 97 N CA -1.289 51.800 53.050 0.066 0.000 0.967 97 N CB -0.322 38.189 38.487 0.040 0.000 1.589 97 N HN -0.368 nan 8.380 nan 0.000 0.549 98 P HA -0.250 nan 4.420 nan 0.000 0.216 98 P C 0.524 177.787 177.300 -0.061 0.000 1.154 98 P CA 1.683 64.773 63.100 -0.017 0.000 0.865 98 P CB 0.296 32.001 31.700 0.007 0.000 0.789 99 E N 0.353 120.534 120.200 -0.032 0.000 2.070 99 E HA -0.165 4.185 4.350 -0.000 0.000 0.197 99 E C 2.363 178.923 176.600 -0.067 0.000 1.004 99 E CA 1.935 58.313 56.400 -0.038 0.000 0.805 99 E CB -1.237 28.455 29.700 -0.013 0.000 0.744 99 E HN 0.291 nan 8.360 nan 0.000 0.451 100 A N 0.794 123.581 122.820 -0.055 0.000 1.873 100 A HA -0.042 4.278 4.320 -0.000 0.000 0.215 100 A C 2.364 179.791 177.584 -0.261 0.000 1.186 100 A CA 1.886 53.888 52.037 -0.057 0.000 0.616 100 A CB -0.945 18.090 19.000 0.057 0.000 0.823 100 A HN 0.290 nan 8.150 nan 0.000 0.442 101 A N -0.077 122.435 122.820 -0.514 0.000 1.851 101 A HA -0.211 4.109 4.320 -0.000 0.000 0.216 101 A C 2.245 179.442 177.584 -0.644 0.000 1.195 101 A CA 1.743 53.008 52.037 -1.288 0.000 0.622 101 A CB -0.609 17.845 19.000 -0.911 0.000 0.831 101 A HN 0.532 nan 8.150 nan 0.000 0.444 102 R N -0.703 119.604 120.500 -0.321 0.000 2.096 102 R HA -0.192 4.148 4.340 -0.000 0.000 0.240 102 R C 2.494 178.705 176.300 -0.147 0.000 1.139 102 R CA 1.412 57.407 56.100 -0.176 0.000 0.952 102 R CB -0.620 29.623 30.300 -0.094 0.000 0.854 102 R HN 0.547 nan 8.270 nan 0.000 0.436 103 A N 1.101 123.840 122.820 -0.135 0.000 1.927 103 A HA -0.176 4.144 4.320 -0.000 0.000 0.220 103 A C 2.076 179.616 177.584 -0.074 0.000 1.185 103 A CA 1.957 53.946 52.037 -0.080 0.000 0.639 103 A CB -0.538 18.429 19.000 -0.055 0.000 0.820 103 A HN 0.441 nan 8.150 nan 0.000 0.451 104 A N -1.451 121.294 122.820 -0.124 0.000 2.370 104 A HA 0.266 4.586 4.320 -0.000 0.000 0.238 104 A C 0.717 178.269 177.584 -0.055 0.000 1.289 104 A CA 0.090 52.097 52.037 -0.051 0.000 0.885 104 A CB -0.225 18.811 19.000 0.060 0.000 0.961 104 A HN 0.472 nan 8.150 nan 0.000 0.499 105 N N 0.621 119.271 118.700 -0.083 0.000 2.471 105 N HA 0.036 4.776 4.740 -0.000 0.000 0.270 105 N C -0.685 174.807 175.510 -0.030 0.000 1.490 105 N CA -0.204 52.813 53.050 -0.055 0.000 0.850 105 N CB 0.447 38.881 38.487 -0.090 0.000 1.411 105 N HN 0.296 nan 8.380 nan 0.000 0.488 106 N N 0.354 119.042 118.700 -0.020 0.000 2.829 106 N HA -0.179 4.561 4.740 -0.000 0.000 0.250 106 N C 0.953 176.459 175.510 -0.007 0.000 1.090 106 N CA 1.294 54.342 53.050 -0.003 0.000 0.781 106 N CB -1.287 37.210 38.487 0.017 0.000 1.124 106 N HN 0.610 nan 8.380 nan 0.000 0.559 107 G N -1.439 107.345 108.800 -0.025 0.000 2.217 107 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.246 107 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.246 107 G C 0.244 175.134 174.900 -0.017 0.000 0.990 107 G CA 0.838 45.925 45.100 -0.021 0.000 0.627 107 G HN 1.214 nan 8.290 nan 0.000 0.522 108 A N 0.044 122.854 122.820 -0.017 0.000 2.401 108 A HA 0.705 5.025 4.320 -0.000 0.000 0.259 108 A C 0.030 177.598 177.584 -0.026 0.000 1.103 108 A CA 0.224 52.258 52.037 -0.003 0.000 0.789 108 A CB 0.933 19.933 19.000 0.000 0.000 1.035 108 A HN 1.498 nan 8.150 nan 0.000 0.491 109 L N 5.427 126.655 121.223 0.007 0.000 2.277 109 L HA 0.484 4.824 4.340 -0.000 0.000 0.284 109 L C -2.190 174.722 176.870 0.070 0.000 1.028 109 L CA -2.089 52.753 54.840 0.003 0.000 0.835 109 L CB 1.092 43.163 42.059 0.019 0.000 1.215 109 L HN 0.460 nan 8.230 nan 0.000 0.425 110 P HA 0.229 nan 4.420 nan 0.000 0.271 110 P C -2.683 174.811 177.300 0.324 0.000 1.233 110 P CA -0.927 62.287 63.100 0.190 0.000 0.764 110 P CB 0.079 31.694 31.700 -0.141 0.000 0.825 111 P HA 0.045 nan 4.420 nan 0.000 0.274 111 P C -0.181 177.303 177.300 0.306 0.000 1.237 111 P CA -0.053 63.205 63.100 0.263 0.000 0.793 111 P CB 0.938 32.748 31.700 0.183 0.000 0.977 112 D N 1.681 122.220 120.400 0.232 0.000 2.390 112 D HA 0.026 4.666 4.640 -0.000 0.000 0.249 112 D C 0.894 177.283 176.300 0.148 0.000 1.144 112 D CA -0.120 54.015 54.000 0.224 0.000 0.880 112 D CB 0.714 41.637 40.800 0.205 0.000 1.182 112 D HN 0.264 nan 8.370 nan 0.000 0.451 113 L N 3.086 124.376 121.223 0.111 0.000 2.599 113 L HA -0.059 4.281 4.340 -0.000 0.000 0.230 113 L C 2.429 179.273 176.870 -0.043 0.000 1.141 113 L CA -0.193 54.654 54.840 0.013 0.000 0.877 113 L CB -0.194 41.862 42.059 -0.005 0.000 1.009 113 L HN 0.345 nan 8.230 nan 0.000 0.447 114 S N -0.042 115.645 115.700 -0.022 0.000 2.378 114 S HA -0.236 4.234 4.470 -0.000 0.000 0.229 114 S C 1.065 175.437 174.600 -0.380 0.000 1.052 114 S CA 1.795 59.886 58.200 -0.181 0.000 1.084 114 S CB -0.339 62.877 63.200 0.026 0.000 0.950 114 S HN 0.461 nan 8.310 nan 0.000 0.440 115 Y N -0.197 120.057 120.300 -0.077 0.000 2.751 115 Y HA 0.393 4.943 4.550 -0.000 0.000 0.289 115 Y C 1.217 177.057 175.900 -0.100 0.000 1.110 115 Y CA -0.672 57.347 58.100 -0.134 0.000 1.251 115 Y CB 0.034 38.392 38.460 -0.170 0.000 1.178 115 Y HN 0.120 nan 8.280 nan 0.000 0.540 116 I N 0.363 120.941 120.570 0.013 0.000 2.179 116 I HA -0.239 3.931 4.170 -0.000 0.000 0.242 116 I C 2.392 178.512 176.117 0.004 0.000 1.088 116 I CA 1.673 62.982 61.300 0.016 0.000 1.357 116 I CB -0.473 37.530 38.000 0.004 0.000 1.051 116 I HN 0.215 nan 8.210 nan 0.000 0.409 117 V N -0.587 119.310 119.914 -0.029 0.000 2.490 117 V HA -0.189 3.931 4.120 -0.000 0.000 0.250 117 V C 1.928 177.991 176.094 -0.052 0.000 1.061 117 V CA 2.204 64.482 62.300 -0.037 0.000 1.064 117 V CB -1.299 30.467 31.823 -0.094 0.000 0.670 117 V HN 0.426 nan 8.190 nan 0.000 0.461 118 N N 0.934 119.605 118.700 -0.049 0.000 2.422 118 N HA 0.269 5.009 4.740 -0.000 0.000 0.181 118 N C 1.530 176.974 175.510 -0.110 0.000 1.080 118 N CA 1.168 54.171 53.050 -0.077 0.000 0.893 118 N CB 0.301 38.758 38.487 -0.050 0.000 0.973 118 N HN 0.658 nan 8.380 nan 0.000 0.456 119 A N 0.106 122.881 122.820 -0.075 0.000 2.275 119 A HA 0.183 4.503 4.320 -0.000 0.000 0.212 119 A C 0.463 177.970 177.584 -0.128 0.000 1.201 119 A CA 0.347 52.330 52.037 -0.090 0.000 0.843 119 A CB 0.343 19.326 19.000 -0.028 0.000 0.873 119 A HN -0.079 nan 8.150 nan 0.000 0.492 120 R N 0.034 120.445 120.500 -0.149 0.000 2.574 120 R HA 0.321 4.661 4.340 -0.000 0.000 0.288 120 R C -1.587 174.577 176.300 -0.226 0.000 1.004 120 R CA -0.634 55.338 56.100 -0.214 0.000 0.895 120 R CB 0.609 30.778 30.300 -0.219 0.000 1.191 120 R HN 0.427 nan 8.270 nan 0.000 0.444 121 H N 0.082 119.007 119.070 -0.241 0.000 3.004 121 H HA 0.219 4.775 4.556 -0.000 0.000 0.316 121 H C 1.462 176.702 175.328 -0.147 0.000 1.014 121 H CA 2.326 58.266 56.048 -0.179 0.000 1.454 121 H CB 0.627 30.266 29.762 -0.205 0.000 1.472 121 H HN 0.959 nan 8.280 nan 0.000 0.571 122 G N 1.639 110.485 108.800 0.076 0.000 2.284 122 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.216 122 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.216 122 G C 1.018 176.011 174.900 0.154 0.000 1.009 122 G CA 0.219 45.411 45.100 0.153 0.000 0.625 122 G HN 1.301 nan 8.290 nan 0.000 0.501 123 G N 1.361 110.216 108.800 0.092 0.000 2.634 123 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.309 123 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.309 123 G C 1.225 176.166 174.900 0.067 0.000 1.265 123 G CA 1.981 47.107 45.100 0.044 0.000 0.998 123 G HN 1.685 nan 8.290 nan 0.000 0.551 124 E N 0.629 120.763 120.200 -0.110 0.000 2.153 124 E HA -0.137 4.213 4.350 -0.000 0.000 0.194 124 E C 1.730 178.413 176.600 0.139 0.000 0.988 124 E CA 1.909 58.180 56.400 -0.214 0.000 0.811 124 E CB -0.436 28.686 29.700 -0.963 0.000 0.746 124 E HN 0.551 nan 8.360 nan 0.000 0.466 125 D N 0.452 121.022 120.400 0.283 0.000 2.117 125 D HA -0.161 4.479 4.640 -0.000 0.000 0.197 125 D C 1.778 178.258 176.300 0.299 0.000 0.987 125 D CA 1.158 55.437 54.000 0.465 0.000 0.829 125 D CB -0.458 40.639 40.800 0.496 0.000 0.961 125 D HN 0.348 nan 8.370 nan 0.000 0.460 126 Y N 1.129 121.507 120.300 0.131 0.000 2.184 126 Y HA -0.131 4.419 4.550 -0.000 0.000 0.290 126 Y C 2.148 178.068 175.900 0.034 0.000 1.129 126 Y CA 0.981 59.120 58.100 0.064 0.000 1.144 126 Y CB -0.371 38.127 38.460 0.063 0.000 0.995 126 Y HN -0.220 nan 8.280 nan 0.000 0.513 127 V N 0.452 120.354 119.914 -0.020 0.000 2.332 127 V HA -0.294 3.826 4.120 -0.000 0.000 0.248 127 V C 2.204 178.215 176.094 -0.139 0.000 1.055 127 V CA 2.180 64.402 62.300 -0.131 0.000 1.038 127 V CB -1.072 30.782 31.823 0.050 0.000 0.651 127 V HN 0.527 nan 8.190 nan 0.000 0.450 128 F N 1.381 121.242 119.950 -0.148 0.000 2.051 128 F HA -0.200 4.327 4.527 -0.000 0.000 0.296 128 F C 2.664 178.288 175.800 -0.293 0.000 1.122 128 F CA 2.067 59.961 58.000 -0.177 0.000 1.201 128 F CB -0.423 38.446 39.000 -0.219 0.000 0.978 128 F HN 0.074 nan 8.300 nan 0.000 0.472 129 S N 0.718 116.276 115.700 -0.236 0.000 2.402 129 S HA -0.224 4.246 4.470 -0.000 0.000 0.233 129 S C 1.856 176.109 174.600 -0.578 0.000 1.030 129 S CA 1.488 59.387 58.200 -0.502 0.000 1.003 129 S CB -0.708 61.964 63.200 -0.881 0.000 0.813 129 S HN 0.429 nan 8.310 nan 0.000 0.477 130 L N 1.640 122.533 121.223 -0.550 0.000 2.023 130 L HA 0.064 4.404 4.340 -0.000 0.000 0.205 130 L C 1.996 178.638 176.870 -0.380 0.000 1.073 130 L CA 1.510 56.085 54.840 -0.442 0.000 0.745 130 L CB -0.516 41.200 42.059 -0.573 0.000 0.900 130 L HN 0.251 nan 8.230 nan 0.000 0.435 131 L N -0.669 120.374 121.223 -0.299 0.000 2.079 131 L HA -0.224 4.116 4.340 -0.000 0.000 0.210 131 L C 2.419 179.240 176.870 -0.082 0.000 1.081 131 L CA 2.022 56.778 54.840 -0.140 0.000 0.752 131 L CB -1.137 40.823 42.059 -0.166 0.000 0.896 131 L HN 0.581 nan 8.230 nan 0.000 0.433 132 T N -4.773 109.626 114.554 -0.259 0.000 3.040 132 T HA 0.042 4.392 4.350 -0.000 0.000 0.252 132 T C 1.677 176.388 174.700 0.018 0.000 1.064 132 T CA 0.542 62.555 62.100 -0.145 0.000 1.110 132 T CB -0.188 68.478 68.868 -0.336 0.000 0.921 132 T HN 0.289 nan 8.240 nan 0.000 0.480 133 G N 0.234 109.033 108.800 -0.002 0.000 3.094 133 G HA2 0.145 4.105 3.960 -0.000 0.000 0.208 133 G HA3 0.145 4.105 3.960 -0.000 0.000 0.208 133 G C -0.174 174.811 174.900 0.142 0.000 1.189 133 G CA -0.439 44.776 45.100 0.191 0.000 0.856 133 G HN 0.563 nan 8.290 nan 0.000 0.510 134 Y N -0.226 120.145 120.300 0.119 0.000 2.411 134 Y HA 0.362 4.912 4.550 -0.000 0.000 0.333 134 Y C 1.185 177.181 175.900 0.161 0.000 1.186 134 Y CA -0.129 58.048 58.100 0.129 0.000 1.381 134 Y CB 0.684 39.198 38.460 0.091 0.000 1.273 134 Y HN 0.379 nan 8.280 nan 0.000 0.546 135 C N -0.130 119.417 119.300 0.412 0.000 3.211 135 C HA 0.364 4.824 4.460 -0.000 0.000 0.350 135 C C -1.545 173.623 174.990 0.297 0.000 1.413 135 C CA -1.381 57.816 59.018 0.298 0.000 1.203 135 C CB 0.954 28.837 27.740 0.239 0.000 1.506 135 C HN 0.660 nan 8.230 nan 0.000 0.448 136 D N 3.114 123.577 120.400 0.104 0.000 2.345 136 D HA 0.477 5.117 4.640 -0.000 0.000 0.247 136 D C -2.063 174.012 176.300 -0.376 0.000 1.108 136 D CA -0.501 53.473 54.000 -0.044 0.000 0.894 136 D CB 0.945 41.717 40.800 -0.047 0.000 1.203 136 D HN 0.606 nan 8.370 nan 0.000 0.430 137 P HA 0.113 nan 4.420 nan 0.000 0.268 137 P C -2.359 174.627 177.300 -0.524 0.000 1.205 137 P CA -0.885 61.590 63.100 -1.040 0.000 0.771 137 P CB -0.054 31.347 31.700 -0.498 0.000 0.858 138 P HA 0.127 nan 4.420 nan 0.000 0.274 138 P C -0.386 176.837 177.300 -0.128 0.000 1.256 138 P CA -0.372 62.609 63.100 -0.199 0.000 0.795 138 P CB 0.400 32.028 31.700 -0.120 0.000 1.038 139 A N 0.093 122.867 122.820 -0.077 0.000 2.546 139 A HA 0.388 4.708 4.320 -0.000 0.000 0.243 139 A C 1.432 178.995 177.584 -0.035 0.000 1.063 139 A CA 0.835 52.842 52.037 -0.050 0.000 0.757 139 A CB -1.572 17.407 19.000 -0.034 0.000 0.991 139 A HN 0.946 nan 8.150 nan 0.000 0.503 140 G N 0.874 109.658 108.800 -0.027 0.000 2.175 140 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.244 140 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.244 140 G C 0.127 175.026 174.900 -0.002 0.000 0.982 140 G CA 0.127 45.221 45.100 -0.011 0.000 0.641 140 G HN 1.510 nan 8.290 nan 0.000 0.527 141 V N 2.105 122.010 119.914 -0.015 0.000 2.328 141 V HA 0.576 4.696 4.120 -0.000 0.000 0.278 141 V C 0.614 176.714 176.094 0.010 0.000 1.021 141 V CA -0.282 62.025 62.300 0.011 0.000 0.838 141 V CB 1.560 33.392 31.823 0.015 0.000 0.999 141 V HN 0.991 nan 8.190 nan 0.000 0.447 142 V N 4.092 124.028 119.914 0.036 0.000 2.350 142 V HA 0.573 4.693 4.120 -0.000 0.000 0.276 142 V C -0.127 176.007 176.094 0.067 0.000 1.028 142 V CA -0.666 61.655 62.300 0.035 0.000 0.860 142 V CB 1.329 33.166 31.823 0.024 0.000 0.990 142 V HN 0.427 nan 8.190 nan 0.000 0.453 143 V N 6.225 126.186 119.914 0.078 0.000 2.372 143 V HA 0.292 4.412 4.120 -0.000 0.000 0.261 143 V C 1.076 177.206 176.094 0.060 0.000 1.055 143 V CA -0.273 62.091 62.300 0.107 0.000 0.930 143 V CB 0.441 32.355 31.823 0.152 0.000 1.031 143 V HN 1.064 nan 8.190 nan 0.000 0.479 144 R N 3.953 124.488 120.500 0.059 0.000 2.644 144 R HA -0.087 4.253 4.340 -0.000 0.000 0.265 144 R C 0.567 176.880 176.300 0.021 0.000 0.985 144 R CA 0.080 56.203 56.100 0.039 0.000 1.097 144 R CB 0.375 30.703 30.300 0.045 0.000 0.931 144 R HN 0.840 nan 8.270 nan 0.000 0.419 145 E N 2.137 122.342 120.200 0.007 0.000 2.498 145 E HA -0.020 4.330 4.350 -0.000 0.000 0.252 145 E C 0.500 177.097 176.600 -0.004 0.000 1.025 145 E CA 1.082 57.476 56.400 -0.011 0.000 0.938 145 E CB 0.181 29.876 29.700 -0.008 0.000 0.947 145 E HN 0.822 nan 8.360 nan 0.000 0.478 146 G N 4.061 112.846 108.800 -0.026 0.000 2.436 146 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.204 146 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.204 146 G C 0.138 175.087 174.900 0.082 0.000 1.026 146 G CA -0.082 45.029 45.100 0.017 0.000 0.658 146 G HN 0.483 nan 8.290 nan 0.000 0.499 147 L N 1.755 123.022 121.223 0.074 0.000 2.375 147 L HA 0.702 5.042 4.340 -0.000 0.000 0.271 147 L C 0.479 177.452 176.870 0.173 0.000 1.107 147 L CA -0.929 54.011 54.840 0.165 0.000 0.806 147 L CB 0.920 43.035 42.059 0.094 0.000 1.146 147 L HN 0.222 nan 8.230 nan 0.000 0.447 148 H N -0.240 118.861 119.070 0.051 0.000 2.616 148 H HA 0.336 4.892 4.556 -0.000 0.000 0.353 148 H C -0.989 174.444 175.328 0.176 0.000 1.170 148 H CA -0.632 55.490 56.048 0.123 0.000 1.212 148 H CB 1.077 30.916 29.762 0.128 0.000 1.653 148 H HN 0.345 nan 8.280 nan 0.000 0.537 149 Y N 1.625 122.076 120.300 0.252 0.000 2.309 149 Y HA 0.266 4.816 4.550 -0.000 0.000 0.327 149 Y C -0.167 175.869 175.900 0.227 0.000 1.172 149 Y CA 0.074 58.288 58.100 0.190 0.000 1.280 149 Y CB 0.591 39.129 38.460 0.130 0.000 1.234 149 Y HN 0.609 nan 8.280 nan 0.000 0.512 150 N N 7.342 125.710 118.700 -0.554 0.000 2.752 150 N HA 0.141 4.881 4.740 -0.000 0.000 0.268 150 N C -2.605 172.582 175.510 -0.537 0.000 1.190 150 N CA -1.304 51.512 53.050 -0.391 0.000 0.897 150 N CB 2.169 40.418 38.487 -0.396 0.000 1.515 150 N HN 0.335 nan 8.380 nan 0.000 0.567 151 P HA -0.100 nan 4.420 nan 0.000 0.220 151 P C 0.873 178.032 177.300 -0.234 0.000 1.148 151 P CA 1.082 63.982 63.100 -0.334 0.000 0.803 151 P CB 0.249 31.841 31.700 -0.181 0.000 0.782 152 Y N -1.057 119.235 120.300 -0.014 0.000 2.395 152 Y HA 0.079 4.629 4.550 -0.000 0.000 0.293 152 Y C 1.506 177.521 175.900 0.191 0.000 1.123 152 Y CA 0.149 58.297 58.100 0.080 0.000 1.227 152 Y CB -0.957 37.502 38.460 -0.001 0.000 1.012 152 Y HN -0.135 nan 8.280 nan 0.000 0.552 153 F N 4.503 124.517 119.950 0.108 0.000 2.456 153 F HA 0.291 4.817 4.527 -0.000 0.000 0.358 153 F C -2.125 173.726 175.800 0.085 0.000 1.095 153 F CA -3.478 54.604 58.000 0.137 0.000 1.216 153 F CB 0.515 39.527 39.000 0.019 0.000 1.125 153 F HN -0.189 nan 8.300 nan 0.000 0.549 154 P HA 0.137 nan 4.420 nan 0.000 0.261 154 P C 0.402 177.607 177.300 -0.157 0.000 1.203 154 P CA 1.170 64.074 63.100 -0.327 0.000 0.767 154 P CB 0.591 32.045 31.700 -0.410 0.000 0.785 155 G N 3.694 112.514 108.800 0.033 0.000 2.218 155 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.216 155 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.216 155 G C 0.638 175.633 174.900 0.159 0.000 0.994 155 G CA 0.337 45.513 45.100 0.126 0.000 0.637 155 G HN 0.402 nan 8.290 nan 0.000 0.505 156 Q N -2.105 117.790 119.800 0.157 0.000 2.217 156 Q HA -0.218 4.122 4.340 -0.000 0.000 0.170 156 Q C 1.002 176.933 176.000 -0.115 0.000 0.597 156 Q CA 2.609 58.352 55.803 -0.100 0.000 1.426 156 Q CB -2.050 26.543 28.738 -0.242 0.000 1.504 156 Q HN 2.219 nan 8.270 nan 0.000 0.860 157 A N 0.386 123.270 122.820 0.107 0.000 2.540 157 A HA 0.646 4.966 4.320 -0.000 0.000 0.340 157 A C -0.229 177.307 177.584 -0.081 0.000 1.424 157 A CA -0.482 51.593 52.037 0.063 0.000 0.940 157 A CB 0.205 19.277 19.000 0.121 0.000 1.149 157 A HN 0.359 nan 8.150 nan 0.000 0.505 158 I N 1.533 121.904 120.570 -0.332 0.000 2.834 158 I HA 0.506 4.676 4.170 -0.000 0.000 0.305 158 I C 1.281 177.236 176.117 -0.270 0.000 1.008 158 I CA -0.123 60.705 61.300 -0.787 0.000 1.273 158 I CB 1.809 39.220 38.000 -0.981 0.000 1.432 158 I HN 0.504 nan 8.210 nan 0.000 0.557 159 G N 5.171 113.817 108.800 -0.256 0.000 2.986 159 G HA2 0.101 4.061 3.960 -0.000 0.000 0.213 159 G HA3 0.101 4.061 3.960 -0.000 0.000 0.213 159 G C 0.414 175.254 174.900 -0.101 0.000 1.156 159 G CA -0.276 44.781 45.100 -0.072 0.000 0.763 159 G HN 0.508 nan 8.290 nan 0.000 0.547 160 M N 1.980 121.490 119.600 -0.150 0.000 2.209 160 M HA 0.693 5.173 4.480 -0.000 0.000 0.355 160 M C 0.000 176.084 176.300 -0.361 0.000 1.171 160 M CA -0.625 54.585 55.300 -0.149 0.000 1.069 160 M CB 1.509 34.114 32.600 0.009 0.000 1.622 160 M HN 0.035 nan 8.290 nan 0.000 0.459 161 A N 6.160 128.647 122.820 -0.555 0.000 2.322 161 A HA 0.581 4.901 4.320 -0.000 0.000 0.269 161 A C -2.495 174.762 177.584 -0.545 0.000 1.094 161 A CA -1.512 50.029 52.037 -0.827 0.000 0.807 161 A CB -0.471 18.255 19.000 -0.456 0.000 1.047 161 A HN 0.633 nan 8.150 nan 0.000 0.487 162 P HA -0.016 nan 4.420 nan 0.000 0.250 162 P C -1.674 175.489 177.300 -0.228 0.000 1.161 162 P CA -0.352 62.327 63.100 -0.702 0.000 0.863 162 P CB 0.120 31.440 31.700 -0.635 0.000 0.827 163 P HA -0.081 nan 4.420 nan 0.000 0.221 163 P C 0.460 177.642 177.300 -0.197 0.000 1.150 163 P CA 1.308 64.346 63.100 -0.102 0.000 0.800 163 P CB 0.193 31.878 31.700 -0.023 0.000 0.787 164 I N -2.858 117.610 120.570 -0.170 0.000 2.785 164 I HA 0.668 4.838 4.170 -0.000 0.000 0.302 164 I C -1.017 174.998 176.117 -0.169 0.000 1.069 164 I CA -1.742 59.379 61.300 -0.299 0.000 1.045 164 I CB 2.191 40.076 38.000 -0.191 0.000 1.236 164 I HN -0.138 nan 8.210 nan 0.000 0.429 165 Y N 0.622 120.891 120.300 -0.052 0.000 2.624 165 Y HA 0.483 5.033 4.550 -0.000 0.000 0.334 165 Y C -0.773 175.098 175.900 -0.048 0.000 1.155 165 Y CA -1.474 56.600 58.100 -0.044 0.000 1.046 165 Y CB 0.477 38.908 38.460 -0.048 0.000 1.316 165 Y HN 0.511 nan 8.280 nan 0.000 0.457 166 N N 2.262 121.097 118.700 0.226 0.000 2.225 166 N HA -0.096 4.644 4.740 -0.000 0.000 0.257 166 N C -0.192 175.412 175.510 0.157 0.000 1.252 166 N CA 1.701 54.828 53.050 0.128 0.000 0.833 166 N CB 0.108 38.645 38.487 0.084 0.000 1.068 166 N HN 0.942 nan 8.380 nan 0.000 0.468 167 E N -0.338 119.882 120.200 0.033 0.000 2.539 167 E HA -0.263 4.087 4.350 -0.000 0.000 0.253 167 E C 0.692 177.313 176.600 0.036 0.000 1.145 167 E CA 0.132 56.533 56.400 0.001 0.000 0.738 167 E CB -1.389 28.326 29.700 0.023 0.000 1.308 167 E HN 0.603 nan 8.360 nan 0.000 0.409 168 I N 0.314 120.855 120.570 -0.049 0.000 3.176 168 I HA 0.020 4.190 4.170 -0.000 0.000 0.275 168 I C 0.822 176.835 176.117 -0.172 0.000 1.298 168 I CA 0.581 61.782 61.300 -0.164 0.000 1.445 168 I CB 0.185 37.734 38.000 -0.752 0.000 1.075 168 I HN 0.311 nan 8.210 nan 0.000 0.482 169 L N -2.271 118.836 121.223 -0.194 0.000 2.933 169 L HA 0.573 4.913 4.340 -0.000 0.000 0.271 169 L C -1.817 174.912 176.870 -0.235 0.000 1.071 169 L CA -0.946 53.769 54.840 -0.209 0.000 0.938 169 L CB 1.674 43.574 42.059 -0.265 0.000 1.534 169 L HN -0.203 nan 8.230 nan 0.000 0.396 170 E N 0.865 120.948 120.200 -0.195 0.000 2.325 170 E HA 0.322 4.672 4.350 -0.000 0.000 0.248 170 E C -1.792 174.770 176.600 -0.063 0.000 0.912 170 E CA -0.444 55.868 56.400 -0.147 0.000 0.782 170 E CB 1.604 31.268 29.700 -0.061 0.000 1.264 170 E HN 0.480 nan 8.360 nan 0.000 0.417 171 Y N 2.244 122.531 120.300 -0.021 0.000 2.815 171 Y HA -0.103 4.447 4.550 -0.000 0.000 0.346 171 Y C 1.325 177.218 175.900 -0.013 0.000 1.267 171 Y CA -0.349 57.739 58.100 -0.019 0.000 1.604 171 Y CB 0.099 38.552 38.460 -0.011 0.000 1.218 171 Y HN 0.604 nan 8.280 nan 0.000 0.527 172 D N -0.255 120.237 120.400 0.153 0.000 2.407 172 D HA -0.192 4.448 4.640 -0.000 0.000 0.234 172 D C 0.804 177.141 176.300 0.061 0.000 1.029 172 D CA 0.890 54.938 54.000 0.081 0.000 0.937 172 D CB -0.103 40.731 40.800 0.058 0.000 0.882 172 D HN 0.642 nan 8.370 nan 0.000 0.531 173 D N -0.954 119.490 120.400 0.073 0.000 2.398 173 D HA 0.106 4.746 4.640 -0.000 0.000 0.210 173 D C 1.589 177.915 176.300 0.043 0.000 1.094 173 D CA 0.402 54.419 54.000 0.028 0.000 0.839 173 D CB -0.111 40.677 40.800 -0.021 0.000 0.963 173 D HN 0.267 nan 8.370 nan 0.000 0.506 174 G N 0.342 109.190 108.800 0.082 0.000 2.141 174 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.231 174 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.231 174 G C 0.229 175.188 174.900 0.097 0.000 0.984 174 G CA 0.252 45.397 45.100 0.075 0.000 0.660 174 G HN 0.405 nan 8.290 nan 0.000 0.525 175 T N 2.312 116.959 114.554 0.154 0.000 2.851 175 T HA 0.459 4.809 4.350 -0.000 0.000 0.298 175 T C -2.098 172.749 174.700 0.244 0.000 0.977 175 T CA -0.518 61.691 62.100 0.182 0.000 1.126 175 T CB 1.461 70.411 68.868 0.137 0.000 0.916 175 T HN 0.033 nan 8.240 nan 0.000 0.529 176 P HA 0.165 nan 4.420 nan 0.000 0.263 176 P C -0.190 177.183 177.300 0.121 0.000 1.247 176 P CA -0.145 63.021 63.100 0.110 0.000 0.876 176 P CB 0.034 31.783 31.700 0.081 0.000 0.928 177 A N 3.454 126.291 122.820 0.027 0.000 2.849 177 A HA 0.071 4.391 4.320 -0.000 0.000 0.246 177 A C 0.877 178.443 177.584 -0.029 0.000 1.820 177 A CA 0.074 52.047 52.037 -0.107 0.000 1.512 177 A CB -1.384 17.449 19.000 -0.279 0.000 0.884 177 A HN 0.504 nan 8.150 nan 0.000 0.626 178 T N -2.464 112.121 114.554 0.051 0.000 2.918 178 T HA 0.279 4.629 4.350 -0.000 0.000 0.302 178 T C 1.248 175.983 174.700 0.058 0.000 1.045 178 T CA -0.208 61.926 62.100 0.058 0.000 1.114 178 T CB 0.854 69.768 68.868 0.078 0.000 0.965 178 T HN 0.431 nan 8.240 nan 0.000 0.540 179 M N 2.061 121.691 119.600 0.050 0.000 2.088 179 M HA -0.224 4.256 4.480 -0.000 0.000 0.256 179 M C 2.386 178.711 176.300 0.041 0.000 1.071 179 M CA 2.792 58.111 55.300 0.031 0.000 1.097 179 M CB -0.711 31.913 32.600 0.040 0.000 1.315 179 M HN 0.935 nan 8.290 nan 0.000 0.406 180 S N -0.446 115.298 115.700 0.073 0.000 2.382 180 S HA -0.242 4.228 4.470 -0.000 0.000 0.228 180 S C 1.725 176.476 174.600 0.252 0.000 1.027 180 S CA 1.458 59.738 58.200 0.133 0.000 0.991 180 S CB -0.652 62.679 63.200 0.219 0.000 0.823 180 S HN 0.664 nan 8.310 nan 0.000 0.469 181 Q N 1.719 121.638 119.800 0.199 0.000 2.061 181 Q HA -0.041 4.299 4.340 -0.000 0.000 0.204 181 Q C 1.878 178.042 176.000 0.274 0.000 0.984 181 Q CA 2.022 57.958 55.803 0.222 0.000 0.846 181 Q CB -0.777 28.089 28.738 0.213 0.000 0.902 181 Q HN 0.727 nan 8.270 nan 0.000 0.421 182 I N 0.192 120.904 120.570 0.237 0.000 2.099 182 I HA -0.318 3.852 4.170 -0.000 0.000 0.239 182 I C 2.293 178.546 176.117 0.226 0.000 1.066 182 I CA 1.132 62.577 61.300 0.241 0.000 1.324 182 I CB -0.728 37.310 38.000 0.063 0.000 1.037 182 I HN 0.366 nan 8.210 nan 0.000 0.401 183 A N 0.687 123.608 122.820 0.169 0.000 1.927 183 A HA -0.307 4.013 4.320 -0.000 0.000 0.220 183 A C 2.398 180.275 177.584 0.488 0.000 1.185 183 A CA 2.126 54.274 52.037 0.185 0.000 0.639 183 A CB -0.652 18.227 19.000 -0.201 0.000 0.820 183 A HN 0.339 nan 8.150 nan 0.000 0.451 184 K N -0.280 120.473 120.400 0.588 0.000 2.057 184 K HA -0.192 4.128 4.320 -0.000 0.000 0.207 184 K C 1.252 178.083 176.600 0.384 0.000 1.049 184 K CA 1.924 58.480 56.287 0.450 0.000 0.931 184 K CB -0.436 32.179 32.500 0.191 0.000 0.714 184 K HN 0.505 nan 8.250 nan 0.000 0.440 185 D N 0.469 121.038 120.400 0.281 0.000 2.103 185 D HA -0.129 4.511 4.640 -0.000 0.000 0.199 185 D C 1.910 178.352 176.300 0.237 0.000 0.978 185 D CA 0.805 54.925 54.000 0.201 0.000 0.829 185 D CB -0.249 40.607 40.800 0.092 0.000 0.981 185 D HN 0.050 nan 8.370 nan 0.000 0.464 186 V N 0.631 120.693 119.914 0.247 0.000 2.427 186 V HA -0.218 3.902 4.120 -0.000 0.000 0.248 186 V C 2.436 178.703 176.094 0.288 0.000 1.051 186 V CA 1.457 63.916 62.300 0.264 0.000 1.048 186 V CB -0.333 31.612 31.823 0.203 0.000 0.666 186 V HN 0.243 nan 8.190 nan 0.000 0.456 187 C N -0.296 119.158 119.300 0.257 0.000 2.453 187 C HA -0.132 4.328 4.460 -0.000 0.000 0.277 187 C C 2.819 177.821 174.990 0.019 0.000 1.262 187 C CA 1.822 60.920 59.018 0.133 0.000 1.718 187 C CB -1.300 26.559 27.740 0.198 0.000 2.031 187 C HN 0.658 nan 8.230 nan 0.000 0.480 188 T N 0.688 115.325 114.554 0.138 0.000 2.759 188 T HA -0.191 4.159 4.350 -0.000 0.000 0.269 188 T C 1.435 176.172 174.700 0.062 0.000 1.042 188 T CA 1.696 63.853 62.100 0.095 0.000 1.140 188 T CB -0.396 68.615 68.868 0.239 0.000 0.864 188 T HN 0.568 nan 8.240 nan 0.000 0.455 189 F N 1.749 121.714 119.950 0.026 0.000 2.113 189 F HA 0.070 4.597 4.527 -0.000 0.000 0.297 189 F C 1.856 177.710 175.800 0.090 0.000 1.103 189 F CA 0.973 59.016 58.000 0.071 0.000 1.248 189 F CB -0.536 38.534 39.000 0.115 0.000 0.999 189 F HN 0.025 nan 8.300 nan 0.000 0.475 190 L N 0.244 121.472 121.223 0.008 0.000 2.349 190 L HA -0.210 4.130 4.340 -0.000 0.000 0.220 190 L C 2.464 179.192 176.870 -0.238 0.000 1.130 190 L CA 1.236 55.986 54.840 -0.150 0.000 0.791 190 L CB -0.710 41.335 42.059 -0.023 0.000 0.918 190 L HN 0.180 nan 8.230 nan 0.000 0.444 191 R N -0.010 120.343 120.500 -0.245 0.000 2.055 191 R HA -0.198 4.142 4.340 -0.000 0.000 0.226 191 R C 2.083 178.192 176.300 -0.318 0.000 1.135 191 R CA 1.448 57.359 56.100 -0.314 0.000 0.959 191 R CB -1.053 28.959 30.300 -0.479 0.000 0.854 191 R HN 0.370 nan 8.270 nan 0.000 0.431 192 W N 1.102 122.111 121.300 -0.486 0.000 2.338 192 W HA -0.093 4.567 4.660 -0.000 0.000 0.304 192 W C 1.860 178.108 176.519 -0.452 0.000 1.212 192 W CA 2.481 59.558 57.345 -0.446 0.000 1.264 192 W CB -0.530 28.675 29.460 -0.425 0.000 1.142 192 W HN 0.231 nan 8.180 nan 0.000 0.512 193 A N 0.852 123.346 122.820 -0.543 0.000 1.908 193 A HA -0.090 4.230 4.320 -0.000 0.000 0.218 193 A C 2.093 179.223 177.584 -0.757 0.000 1.181 193 A CA 2.534 54.091 52.037 -0.800 0.000 0.627 193 A CB -1.534 17.071 19.000 -0.658 0.000 0.818 193 A HN 0.493 nan 8.150 nan 0.000 0.445 194 A N -0.412 122.077 122.820 -0.551 0.000 2.119 194 A HA 0.141 4.461 4.320 -0.000 0.000 0.217 194 A C 0.768 178.125 177.584 -0.378 0.000 1.153 194 A CA 1.184 52.943 52.037 -0.463 0.000 0.692 194 A CB -0.276 18.586 19.000 -0.230 0.000 0.799 194 A HN 0.760 nan 8.150 nan 0.000 0.458 195 E N -2.317 117.624 120.200 -0.431 0.000 2.850 195 E HA 0.228 4.578 4.350 -0.000 0.000 0.368 195 E C -2.683 173.695 176.600 -0.371 0.000 1.116 195 E CA -1.485 54.725 56.400 -0.317 0.000 0.787 195 E CB 0.408 30.027 29.700 -0.135 0.000 1.561 195 E HN 0.010 nan 8.360 nan 0.000 0.381 196 P HA -0.282 nan 4.420 nan 0.000 0.217 196 P C 1.389 178.602 177.300 -0.145 0.000 1.148 196 P CA 1.478 64.225 63.100 -0.589 0.000 0.828 196 P CB 0.164 31.470 31.700 -0.657 0.000 0.783 197 E N -0.487 119.641 120.200 -0.121 0.000 2.267 197 E HA -0.312 4.038 4.350 -0.000 0.000 0.197 197 E C 1.776 178.386 176.600 0.018 0.000 0.998 197 E CA 1.099 57.477 56.400 -0.037 0.000 0.830 197 E CB -1.479 28.187 29.700 -0.056 0.000 0.751 197 E HN 0.402 nan 8.360 nan 0.000 0.491 198 H N 2.284 121.307 119.070 -0.079 0.000 2.277 198 H HA -0.252 4.304 4.556 -0.000 0.000 0.281 198 H C 1.098 176.435 175.328 0.015 0.000 1.125 198 H CA 2.891 58.914 56.048 -0.042 0.000 1.165 198 H CB -0.306 29.417 29.762 -0.064 0.000 1.364 198 H HN 0.212 nan 8.280 nan 0.000 0.489 199 D N 0.063 120.624 120.400 0.268 0.000 2.084 199 D HA -0.145 4.495 4.640 -0.000 0.000 0.194 199 D C 2.543 178.879 176.300 0.059 0.000 0.990 199 D CA 1.514 55.637 54.000 0.206 0.000 0.826 199 D CB -0.566 40.414 40.800 0.300 0.000 0.971 199 D HN 0.579 nan 8.370 nan 0.000 0.453 200 Q N 0.361 120.196 119.800 0.058 0.000 2.124 200 Q HA -0.185 4.155 4.340 -0.000 0.000 0.202 200 Q C 2.207 178.197 176.000 -0.016 0.000 0.977 200 Q CA 1.125 56.942 55.803 0.023 0.000 0.850 200 Q CB 0.078 28.831 28.738 0.026 0.000 0.901 200 Q HN 0.114 nan 8.270 nan 0.000 0.429 201 R N 0.347 120.821 120.500 -0.043 0.000 2.103 201 R HA -0.183 4.157 4.340 -0.000 0.000 0.242 201 R C 1.953 178.203 176.300 -0.083 0.000 1.142 201 R CA 2.036 58.093 56.100 -0.072 0.000 0.960 201 R CB 0.033 30.269 30.300 -0.106 0.000 0.858 201 R HN 0.159 nan 8.270 nan 0.000 0.439 202 K N -0.406 119.926 120.400 -0.114 0.000 2.076 202 K HA -0.087 4.233 4.320 -0.000 0.000 0.204 202 K C 2.283 178.858 176.600 -0.042 0.000 1.051 202 K CA 0.974 57.204 56.287 -0.095 0.000 0.949 202 K CB -0.142 32.279 32.500 -0.132 0.000 0.726 202 K HN 0.146 nan 8.250 nan 0.000 0.443 203 R N 1.002 121.489 120.500 -0.022 0.000 2.105 203 R HA -0.082 4.258 4.340 -0.000 0.000 0.239 203 R C 2.216 178.510 176.300 -0.010 0.000 1.135 203 R CA 1.357 57.453 56.100 -0.006 0.000 0.967 203 R CB -0.042 30.262 30.300 0.007 0.000 0.861 203 R HN 0.168 nan 8.270 nan 0.000 0.442 204 M N -0.814 118.776 119.600 -0.016 0.000 2.086 204 M HA -0.082 4.398 4.480 -0.000 0.000 0.261 204 M C 2.346 178.636 176.300 -0.017 0.000 1.067 204 M CA 1.801 57.092 55.300 -0.015 0.000 1.116 204 M CB -0.566 32.023 32.600 -0.019 0.000 1.348 204 M HN 0.392 nan 8.290 nan 0.000 0.407 205 G N 0.853 109.638 108.800 -0.025 0.000 2.505 205 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.220 205 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.220 205 G C 1.401 176.292 174.900 -0.016 0.000 1.145 205 G CA 1.162 46.248 45.100 -0.024 0.000 0.761 205 G HN 0.342 nan 8.290 nan 0.000 0.571 206 L N 0.680 121.895 121.223 -0.013 0.000 1.970 206 L HA -0.022 4.318 4.340 -0.000 0.000 0.212 206 L C 2.806 179.673 176.870 -0.006 0.000 1.071 206 L CA 2.373 57.209 54.840 -0.007 0.000 0.751 206 L CB -0.686 41.371 42.059 -0.004 0.000 0.889 206 L HN 0.188 nan 8.230 nan 0.000 0.432 207 K N -1.077 119.319 120.400 -0.006 0.000 2.074 207 K HA -0.247 4.073 4.320 -0.000 0.000 0.209 207 K C 2.141 178.738 176.600 -0.005 0.000 1.048 207 K CA 1.885 58.170 56.287 -0.004 0.000 0.926 207 K CB -0.453 32.045 32.500 -0.004 0.000 0.713 207 K HN 0.396 nan 8.250 nan 0.000 0.444 208 M N 1.474 121.070 119.600 -0.007 0.000 2.082 208 M HA -0.219 4.261 4.480 -0.000 0.000 0.258 208 M C 2.012 178.309 176.300 -0.006 0.000 1.071 208 M CA 1.772 57.068 55.300 -0.007 0.000 1.103 208 M CB -0.622 31.972 32.600 -0.011 0.000 1.307 208 M HN 0.183 nan 8.290 nan 0.000 0.409 209 L N 0.049 121.267 121.223 -0.007 0.000 2.013 209 L HA -0.298 4.042 4.340 -0.000 0.000 0.212 209 L C 2.600 179.468 176.870 -0.004 0.000 1.073 209 L CA 1.322 56.158 54.840 -0.006 0.000 0.753 209 L CB -0.891 41.163 42.059 -0.007 0.000 0.890 209 L HN 0.387 nan 8.230 nan 0.000 0.432 210 L N -0.624 120.596 121.223 -0.003 0.000 1.970 210 L HA -0.286 4.054 4.340 -0.000 0.000 0.212 210 L C 2.624 179.494 176.870 -0.000 0.000 1.071 210 L CA 1.296 56.134 54.840 -0.002 0.000 0.751 210 L CB -0.539 41.519 42.059 -0.002 0.000 0.889 210 L HN 0.235 nan 8.230 nan 0.000 0.432 211 I N -0.476 120.094 120.570 0.000 0.000 2.163 211 I HA -0.324 3.845 4.170 -0.000 0.000 0.243 211 I C 2.848 178.968 176.117 0.005 0.000 1.085 211 I CA 1.689 62.991 61.300 0.003 0.000 1.347 211 I CB -1.245 36.756 38.000 0.002 0.000 1.044 211 I HN 0.293 nan 8.210 nan 0.000 0.408 212 S N 0.403 116.105 115.700 0.003 0.000 2.387 212 S HA -0.205 4.265 4.470 -0.000 0.000 0.230 212 S C 2.138 176.742 174.600 0.006 0.000 1.035 212 S CA 1.651 59.853 58.200 0.004 0.000 1.014 212 S CB -0.125 63.074 63.200 -0.001 0.000 0.836 212 S HN 0.508 nan 8.310 nan 0.000 0.466 213 A N 1.536 124.358 122.820 0.002 0.000 1.832 213 A HA 0.077 4.397 4.320 -0.000 0.000 0.214 213 A C 2.131 179.721 177.584 0.010 0.000 1.204 213 A CA 1.535 53.573 52.037 0.002 0.000 0.606 213 A CB -1.198 17.801 19.000 -0.003 0.000 0.849 213 A HN 0.570 nan 8.150 nan 0.000 0.445 214 L N -0.620 120.608 121.223 0.009 0.000 1.997 214 L HA -0.199 4.141 4.340 -0.000 0.000 0.216 214 L C 2.249 179.133 176.870 0.023 0.000 1.074 214 L CA 2.446 57.294 54.840 0.012 0.000 0.763 214 L CB -0.818 41.245 42.059 0.007 0.000 0.890 214 L HN 0.336 nan 8.230 nan 0.000 0.434 215 L N -0.969 120.269 121.223 0.024 0.000 2.056 215 L HA -0.136 4.204 4.340 -0.000 0.000 0.207 215 L C 2.390 179.291 176.870 0.051 0.000 1.078 215 L CA 2.339 57.199 54.840 0.034 0.000 0.749 215 L CB -1.035 41.039 42.059 0.026 0.000 0.901 215 L HN 0.371 nan 8.230 nan 0.000 0.433 216 T N -1.125 113.455 114.554 0.044 0.000 2.833 216 T HA -0.134 4.216 4.350 -0.000 0.000 0.269 216 T C 1.982 176.739 174.700 0.095 0.000 1.054 216 T CA 1.456 63.591 62.100 0.057 0.000 1.135 216 T CB -0.189 68.695 68.868 0.026 0.000 0.869 216 T HN 0.374 nan 8.240 nan 0.000 0.466 217 S N 1.550 117.298 115.700 0.080 0.000 2.335 217 S HA 0.035 4.505 4.470 -0.000 0.000 0.216 217 S C 2.068 176.771 174.600 0.171 0.000 1.032 217 S CA 0.924 59.194 58.200 0.115 0.000 1.000 217 S CB -0.590 62.649 63.200 0.066 0.000 0.928 217 S HN 0.361 nan 8.310 nan 0.000 0.434 218 L N 1.242 122.535 121.223 0.117 0.000 2.081 218 L HA -0.151 4.189 4.340 -0.000 0.000 0.212 218 L C 2.177 179.150 176.870 0.171 0.000 1.080 218 L CA 1.096 56.010 54.840 0.124 0.000 0.754 218 L CB -0.645 41.454 42.059 0.066 0.000 0.893 218 L HN 0.289 nan 8.230 nan 0.000 0.433 219 L N -2.095 119.216 121.223 0.146 0.000 2.313 219 L HA -0.183 4.157 4.340 -0.000 0.000 0.214 219 L C 2.427 179.390 176.870 0.155 0.000 1.119 219 L CA 0.761 55.681 54.840 0.133 0.000 0.809 219 L CB -0.394 41.727 42.059 0.102 0.000 0.933 219 L HN 0.237 nan 8.230 nan 0.000 0.449 220 Y N -0.690 119.656 120.300 0.078 0.000 2.263 220 Y HA -0.316 4.234 4.550 -0.000 0.000 0.292 220 Y C 2.641 178.588 175.900 0.078 0.000 1.130 220 Y CA 1.412 59.545 58.100 0.056 0.000 1.179 220 Y CB -0.070 38.419 38.460 0.048 0.000 0.998 220 Y HN 0.113 nan 8.280 nan 0.000 0.532 221 Y N 0.211 120.544 120.300 0.056 0.000 2.163 221 Y HA -0.288 4.262 4.550 -0.000 0.000 0.288 221 Y C 2.195 178.086 175.900 -0.015 0.000 1.136 221 Y CA 1.987 60.086 58.100 -0.001 0.000 1.147 221 Y CB -0.401 38.080 38.460 0.034 0.000 0.987 221 Y HN 0.112 nan 8.280 nan 0.000 0.509 222 M N 0.021 119.650 119.600 0.048 0.000 2.086 222 M HA -0.221 4.259 4.480 -0.000 0.000 0.261 222 M C 2.378 178.665 176.300 -0.020 0.000 1.067 222 M CA 1.763 57.071 55.300 0.013 0.000 1.116 222 M CB -0.371 32.288 32.600 0.098 0.000 1.348 222 M HN 0.078 nan 8.290 nan 0.000 0.407 223 K N 0.667 121.041 120.400 -0.043 0.000 2.032 223 K HA -0.159 4.161 4.320 -0.000 0.000 0.209 223 K C 1.994 178.585 176.600 -0.015 0.000 1.048 223 K CA 1.530 57.815 56.287 -0.004 0.000 0.927 223 K CB -0.182 32.254 32.500 -0.106 0.000 0.712 223 K HN 0.231 nan 8.250 nan 0.000 0.441 224 R N 0.011 120.347 120.500 -0.274 0.000 2.082 224 R HA -0.173 4.167 4.340 -0.000 0.000 0.234 224 R C 2.374 178.599 176.300 -0.124 0.000 1.136 224 R CA 1.836 57.778 56.100 -0.263 0.000 0.935 224 R CB -1.434 28.603 30.300 -0.438 0.000 0.842 224 R HN 0.496 nan 8.270 nan 0.000 0.430 225 H N 1.526 120.370 119.070 -0.377 0.000 2.268 225 H HA -0.170 4.386 4.556 -0.000 0.000 0.288 225 H C 1.952 177.203 175.328 -0.129 0.000 1.088 225 H CA 2.435 58.290 56.048 -0.321 0.000 1.182 225 H CB 0.054 29.567 29.762 -0.415 0.000 1.348 225 H HN -0.054 nan 8.280 nan 0.000 0.499 226 K N -0.383 119.979 120.400 -0.064 0.000 2.063 226 K HA -0.199 4.121 4.320 -0.000 0.000 0.208 226 K C 2.334 178.825 176.600 -0.182 0.000 1.048 226 K CA 1.564 57.768 56.287 -0.138 0.000 0.928 226 K CB -0.809 31.668 32.500 -0.039 0.000 0.713 226 K HN 0.495 nan 8.250 nan 0.000 0.442 227 W N 1.799 123.005 121.300 -0.157 0.000 2.595 227 W HA -0.124 4.536 4.660 -0.000 0.000 0.257 227 W C 2.497 178.936 176.519 -0.134 0.000 1.267 227 W CA 1.381 58.647 57.345 -0.131 0.000 1.300 227 W CB -0.475 28.912 29.460 -0.122 0.000 1.120 227 W HN 0.188 nan 8.180 nan 0.000 0.618 228 S N -0.141 115.562 115.700 0.005 0.000 2.372 228 S HA -0.282 4.188 4.470 -0.000 0.000 0.227 228 S C 1.843 176.409 174.600 -0.056 0.000 1.044 228 S CA 1.803 59.980 58.200 -0.037 0.000 1.050 228 S CB -1.283 61.853 63.200 -0.106 0.000 0.901 228 S HN 0.086 nan 8.310 nan 0.000 0.447 229 V N 2.020 121.861 119.914 -0.121 0.000 2.357 229 V HA -0.234 3.886 4.120 -0.000 0.000 0.257 229 V C 2.516 178.559 176.094 -0.086 0.000 1.082 229 V CA 2.315 64.542 62.300 -0.122 0.000 1.078 229 V CB -0.870 30.849 31.823 -0.173 0.000 0.663 229 V HN 0.491 nan 8.190 nan 0.000 0.455 230 L N -1.512 119.667 121.223 -0.073 0.000 2.253 230 L HA 0.034 4.374 4.340 -0.000 0.000 0.205 230 L C 2.592 179.493 176.870 0.051 0.000 1.078 230 L CA 0.705 55.532 54.840 -0.022 0.000 0.805 230 L CB -0.376 41.657 42.059 -0.043 0.000 0.963 230 L HN 0.144 nan 8.230 nan 0.000 0.459 231 K N 0.242 120.693 120.400 0.084 0.000 2.057 231 K HA -0.109 4.211 4.320 -0.000 0.000 0.207 231 K C 2.131 178.752 176.600 0.036 0.000 1.049 231 K CA 1.846 58.178 56.287 0.075 0.000 0.931 231 K CB -0.414 32.128 32.500 0.070 0.000 0.714 231 K HN 0.371 nan 8.250 nan 0.000 0.440 232 S N 0.378 116.087 115.700 0.016 0.000 2.593 232 S HA 0.026 4.496 4.470 -0.000 0.000 0.217 232 S C 0.914 175.515 174.600 0.002 0.000 0.966 232 S CA -0.350 57.854 58.200 0.007 0.000 0.914 232 S CB -0.025 63.174 63.200 -0.002 0.000 0.776 232 S HN 0.155 nan 8.310 nan 0.000 0.523 233 R N 2.257 122.757 120.500 -0.001 0.000 2.504 233 R HA 0.073 4.413 4.340 -0.000 0.000 0.291 233 R C -0.749 175.552 176.300 0.002 0.000 0.974 233 R CA 0.606 56.702 56.100 -0.006 0.000 1.077 233 R CB 0.267 30.560 30.300 -0.012 0.000 0.926 233 R HN 0.302 nan 8.270 nan 0.000 0.407 234 K N 5.731 126.131 120.400 0.001 0.000 2.207 234 K HA 0.407 4.727 4.320 -0.000 0.000 0.255 234 K C -0.350 176.255 176.600 0.009 0.000 0.941 234 K CA -0.708 55.583 56.287 0.007 0.000 0.825 234 K CB 1.929 34.433 32.500 0.006 0.000 1.119 234 K HN 0.584 nan 8.250 nan 0.000 0.430 235 M N -0.438 119.171 119.600 0.016 0.000 2.618 235 M HA 0.850 5.330 4.480 -0.000 0.000 0.281 235 M C -1.701 174.621 176.300 0.036 0.000 1.267 235 M CA -0.978 54.335 55.300 0.023 0.000 0.845 235 M CB 2.455 35.069 32.600 0.022 0.000 1.732 235 M HN 0.590 nan 8.290 nan 0.000 0.461 236 A N 1.073 123.925 122.820 0.053 0.000 2.594 236 A HA 0.662 4.982 4.320 -0.000 0.000 0.295 236 A C -2.461 175.204 177.584 0.134 0.000 1.071 236 A CA -0.515 51.567 52.037 0.075 0.000 0.685 236 A CB 1.534 20.560 19.000 0.043 0.000 1.285 236 A HN 0.885 nan 8.150 nan 0.000 0.405 237 Y N 2.057 122.355 120.300 -0.003 0.000 2.504 237 Y HA 0.505 5.055 4.550 -0.000 0.000 0.339 237 Y C 0.290 176.188 175.900 -0.003 0.000 0.974 237 Y CA -0.740 57.358 58.100 -0.003 0.000 1.232 237 Y CB 0.592 39.051 38.460 -0.002 0.000 1.108 237 Y HN 0.576 nan 8.280 nan 0.000 0.509 238 R N 7.461 127.820 120.500 -0.236 0.000 3.256 238 R HA 0.253 4.593 4.340 -0.000 0.000 0.263 238 R C -2.185 173.870 176.300 -0.408 0.000 1.388 238 R CA -1.572 54.356 56.100 -0.285 0.000 1.580 238 R CB 0.001 30.226 30.300 -0.126 0.000 1.255 238 R HN 0.572 nan 8.270 nan 0.000 0.640 239 P HA 0.098 nan 4.420 nan 0.000 0.271 239 P C -2.303 174.851 177.300 -0.243 0.000 1.244 239 P CA -0.814 61.973 63.100 -0.523 0.000 0.793 239 P CB 0.019 31.343 31.700 -0.627 0.000 0.984 240 P HA 0.306 nan 4.420 nan 0.000 0.278 240 P C -1.352 175.906 177.300 -0.071 0.000 1.238 240 P CA -0.266 62.784 63.100 -0.084 0.000 0.794 240 P CB 1.465 33.134 31.700 -0.050 0.000 0.955 241 K N 0.000 120.367 120.400 -0.056 0.000 2.780 241 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 241 K CA 0.000 56.262 56.287 -0.042 0.000 0.838 241 K CB 0.000 32.474 32.500 -0.044 0.000 1.064 241 K HN 0.000 nan 8.250 nan 0.000 0.543