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 2rhh_1_A DATA FIRST_RESID 12 DATA SEQUENCE ASIKVIGVGG GGNNAVNRMI ENEVQGVEYI AVNTDAQALN LSKAEVKMQI DATA SEQUENCE GAKLTRGLGA GANPEVGKKA AEESKEQIEE ALKGADMVFV TAGMGGGTGT DATA SEQUENCE GAAPVIAQIA KDLGALTVGV VTRPFTFEGR KRQLQAAGGI SAMKEAVDTL DATA SEQUENCE IVIPNDRILE IVDKNTPMLE AFREADNVLR QGVQGISDLI ATPGLINLDF DATA SEQUENCE ADVKTIMSNK GSALMGIGIA TGENRAAEAA KKAISSPLLE AAIDGAQGVL DATA SEQUENCE MNITGGTNLS LYEVQEAADI VASASDQDVN MIFGSVINEN LKDEIVVTVI DATA SEQUENCE ATGF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 12 A HA 0.000 nan 4.320 nan 0.000 0.244 12 A C 0.000 177.483 177.584 -0.169 0.000 1.274 12 A CA 0.000 51.879 52.037 -0.264 0.000 0.836 12 A CB 0.000 18.749 19.000 -0.419 0.000 0.831 13 S N 1.618 117.208 115.700 -0.184 0.000 2.400 13 S HA 0.611 5.081 4.470 0.000 0.000 0.295 13 S C -0.326 174.220 174.600 -0.090 0.000 1.113 13 S CA -0.297 57.835 58.200 -0.114 0.000 1.064 13 S CB -0.843 62.297 63.200 -0.100 0.000 0.990 13 S HN 0.495 nan 8.310 nan 0.000 0.502 14 I N 5.473 126.020 120.570 -0.039 0.000 2.362 14 I HA 0.427 4.597 4.170 0.000 0.000 0.289 14 I C -0.080 176.048 176.117 0.018 0.000 0.994 14 I CA -0.644 60.677 61.300 0.035 0.000 1.158 14 I CB 1.655 39.726 38.000 0.119 0.000 1.315 14 I HN 0.443 nan 8.210 nan 0.000 0.451 15 K N 5.661 126.093 120.400 0.053 0.000 2.270 15 K HA 0.658 4.978 4.320 0.000 0.000 0.255 15 K C -1.190 175.488 176.600 0.129 0.000 0.936 15 K CA -0.803 55.503 56.287 0.031 0.000 0.809 15 K CB 3.032 35.542 32.500 0.016 0.000 1.131 15 K HN 0.266 nan 8.250 nan 0.000 0.427 16 V N 4.543 124.499 119.914 0.071 0.000 2.357 16 V HA 0.377 4.497 4.120 0.000 0.000 0.284 16 V C -0.441 175.744 176.094 0.152 0.000 1.018 16 V CA -0.796 61.597 62.300 0.155 0.000 0.841 16 V CB 1.260 33.141 31.823 0.097 0.000 0.991 16 V HN 0.702 nan 8.190 nan 0.000 0.437 17 I N 4.180 124.839 120.570 0.148 0.000 2.382 17 I HA 0.749 4.919 4.170 0.000 0.000 0.285 17 I C 0.561 176.742 176.117 0.106 0.000 1.007 17 I CA -0.140 61.228 61.300 0.114 0.000 1.142 17 I CB 1.024 39.073 38.000 0.082 0.000 1.289 17 I HN 0.695 nan 8.210 nan 0.000 0.453 18 G N 7.165 116.022 108.800 0.096 0.000 2.347 18 G HA2 0.531 4.491 3.960 0.000 0.000 0.314 18 G HA3 0.531 4.491 3.960 0.000 0.000 0.314 18 G C -0.984 173.948 174.900 0.052 0.000 1.126 18 G CA -0.336 44.808 45.100 0.073 0.000 0.929 18 G HN 0.418 nan 8.290 nan 0.000 0.441 19 V N 2.782 122.723 119.914 0.045 0.000 2.347 19 V HA 0.829 4.950 4.120 0.000 0.000 0.280 19 V C 0.930 177.039 176.094 0.025 0.000 1.021 19 V CA 0.516 62.836 62.300 0.034 0.000 0.847 19 V CB 0.171 32.014 31.823 0.033 0.000 0.990 19 V HN 1.586 nan 8.190 nan 0.000 0.444 20 G N 4.258 113.069 108.800 0.018 0.000 2.796 20 G HA2 0.073 4.033 3.960 0.000 0.000 0.571 20 G HA3 0.073 4.033 3.960 0.000 0.000 0.571 20 G C 0.802 175.705 174.900 0.006 0.000 1.370 20 G CA -0.028 45.078 45.100 0.010 0.000 0.856 20 G HN 1.248 nan 8.290 nan 0.000 0.538 21 G N -0.276 108.521 108.800 -0.005 0.000 2.529 21 G HA2 0.121 4.081 3.960 0.000 0.000 0.219 21 G HA3 0.121 4.081 3.960 0.000 0.000 0.219 21 G C 2.003 176.898 174.900 -0.008 0.000 1.177 21 G CA 2.336 47.425 45.100 -0.018 0.000 0.773 21 G HN 2.001 nan 8.290 nan 0.000 0.573 22 G N 0.484 109.289 108.800 0.008 0.000 2.408 22 G HA2 0.115 4.075 3.960 0.000 0.000 0.217 22 G HA3 0.115 4.075 3.960 0.000 0.000 0.217 22 G C 1.737 176.656 174.900 0.032 0.000 1.150 22 G CA 1.366 46.486 45.100 0.034 0.000 0.776 22 G HN 0.644 nan 8.290 nan 0.000 0.542 23 G N 0.872 109.689 108.800 0.028 0.000 2.394 23 G HA2 -0.170 3.790 3.960 0.000 0.000 0.215 23 G HA3 -0.170 3.790 3.960 0.000 0.000 0.215 23 G C 1.719 176.635 174.900 0.027 0.000 1.165 23 G CA 0.883 46.003 45.100 0.034 0.000 0.784 23 G HN 0.364 nan 8.290 nan 0.000 0.535 24 N N 1.313 120.023 118.700 0.016 0.000 2.149 24 N HA -0.087 4.653 4.740 0.000 0.000 0.188 24 N C 1.994 177.497 175.510 -0.011 0.000 1.019 24 N CA 0.808 53.860 53.050 0.004 0.000 0.857 24 N CB -0.360 38.126 38.487 -0.003 0.000 0.997 24 N HN 0.231 nan 8.380 nan 0.000 0.426 25 N N 0.719 119.417 118.700 -0.003 0.000 2.188 25 N HA -0.028 4.712 4.740 0.000 0.000 0.184 25 N C 1.599 177.104 175.510 -0.007 0.000 1.018 25 N CA 1.014 54.062 53.050 -0.004 0.000 0.858 25 N CB -0.143 38.353 38.487 0.015 0.000 0.989 25 N HN 0.217 nan 8.380 nan 0.000 0.426 26 A N 0.987 123.811 122.820 0.006 0.000 1.883 26 A HA -0.103 4.217 4.320 0.000 0.000 0.217 26 A C 2.545 180.113 177.584 -0.026 0.000 1.186 26 A CA 1.347 53.387 52.037 0.004 0.000 0.624 26 A CB -0.861 18.152 19.000 0.022 0.000 0.822 26 A HN 0.103 nan 8.150 nan 0.000 0.444 27 V N 0.857 120.754 119.914 -0.029 0.000 2.343 27 V HA -0.299 3.821 4.120 0.000 0.000 0.247 27 V C 2.296 178.244 176.094 -0.243 0.000 1.051 27 V CA 2.189 64.427 62.300 -0.104 0.000 1.036 27 V CB -1.011 30.793 31.823 -0.031 0.000 0.654 27 V HN 0.622 nan 8.190 nan 0.000 0.451 28 N N -0.268 118.343 118.700 -0.148 0.000 2.104 28 N HA -0.186 4.554 4.740 0.000 0.000 0.190 28 N C 2.022 177.450 175.510 -0.136 0.000 1.024 28 N CA 1.021 53.982 53.050 -0.149 0.000 0.853 28 N CB -0.062 38.376 38.487 -0.083 0.000 1.008 28 N HN 0.290 nan 8.380 nan 0.000 0.424 29 R N 0.938 121.385 120.500 -0.089 0.000 2.096 29 R HA -0.009 4.332 4.340 0.000 0.000 0.235 29 R C 2.066 178.321 176.300 -0.075 0.000 1.127 29 R CA 0.888 56.953 56.100 -0.058 0.000 0.968 29 R CB -0.709 29.578 30.300 -0.022 0.000 0.861 29 R HN 0.423 nan 8.270 nan 0.000 0.440 30 M N -0.481 119.049 119.600 -0.115 0.000 2.156 30 M HA -0.056 4.424 4.480 0.000 0.000 0.264 30 M C 2.220 178.429 176.300 -0.151 0.000 1.067 30 M CA 1.446 56.691 55.300 -0.090 0.000 1.131 30 M CB -0.289 32.304 32.600 -0.011 0.000 1.368 30 M HN -0.004 nan 8.290 nan 0.000 0.416 31 I N 0.266 120.623 120.570 -0.354 0.000 2.179 31 I HA -0.277 3.893 4.170 0.000 0.000 0.242 31 I C 2.131 178.177 176.117 -0.119 0.000 1.088 31 I CA 1.500 62.620 61.300 -0.300 0.000 1.357 31 I CB -0.459 37.313 38.000 -0.380 0.000 1.051 31 I HN 0.330 nan 8.210 nan 0.000 0.409 32 E N 0.723 120.861 120.200 -0.103 0.000 2.160 32 E HA -0.199 4.151 4.350 0.000 0.000 0.195 32 E C 1.261 177.843 176.600 -0.030 0.000 0.991 32 E CA 1.017 57.385 56.400 -0.054 0.000 0.810 32 E CB -0.126 29.546 29.700 -0.046 0.000 0.742 32 E HN 0.490 nan 8.360 nan 0.000 0.466 33 N N 0.840 119.524 118.700 -0.027 0.000 2.268 33 N HA -0.011 4.729 4.740 0.000 0.000 0.204 33 N C -0.793 174.724 175.510 0.011 0.000 1.124 33 N CA 0.207 53.254 53.050 -0.005 0.000 0.838 33 N CB 0.542 39.028 38.487 -0.002 0.000 0.994 33 N HN 0.152 nan 8.380 nan 0.000 0.489 34 E N 0.118 120.326 120.200 0.014 0.000 2.228 34 E HA -0.158 4.192 4.350 0.000 0.000 0.213 34 E C -0.600 176.038 176.600 0.063 0.000 1.282 34 E CA 0.033 56.457 56.400 0.040 0.000 0.707 34 E CB -1.434 28.282 29.700 0.028 0.000 1.150 34 E HN 0.063 nan 8.360 nan 0.000 0.362 35 V N 1.489 121.462 119.914 0.097 0.000 2.585 35 V HA -0.053 4.067 4.120 0.000 0.000 0.296 35 V C 1.041 177.195 176.094 0.100 0.000 1.035 35 V CA 0.463 62.821 62.300 0.097 0.000 1.084 35 V CB 0.953 32.849 31.823 0.123 0.000 0.953 35 V HN 0.234 nan 8.190 nan 0.000 0.483 36 Q N 2.536 122.365 119.800 0.049 0.000 2.260 36 Q HA 0.527 4.867 4.340 0.000 0.000 0.238 36 Q C 1.203 177.202 176.000 -0.001 0.000 0.948 36 Q CA 0.052 55.872 55.803 0.029 0.000 0.895 36 Q CB 1.110 29.861 28.738 0.022 0.000 1.218 36 Q HN 1.098 nan 8.270 nan 0.000 0.470 37 G N -0.263 108.527 108.800 -0.017 0.000 2.153 37 G HA2 -0.246 3.714 3.960 0.000 0.000 0.252 37 G HA3 -0.246 3.714 3.960 0.000 0.000 0.252 37 G C -0.032 174.828 174.900 -0.067 0.000 0.994 37 G CA 0.387 45.469 45.100 -0.030 0.000 0.698 37 G HN 0.722 nan 8.290 nan 0.000 0.521 38 V N -3.696 116.130 119.914 -0.147 0.000 2.876 38 V HA 0.866 4.986 4.120 0.000 0.000 0.312 38 V C -0.134 175.704 176.094 -0.427 0.000 1.085 38 V CA -1.319 60.820 62.300 -0.269 0.000 0.945 38 V CB 2.253 33.860 31.823 -0.360 0.000 1.017 38 V HN 0.313 nan 8.190 nan 0.000 0.428 39 E N 1.831 121.823 120.200 -0.347 0.000 2.216 39 E HA 0.429 4.779 4.350 0.000 0.000 0.279 39 E C -1.801 174.556 176.600 -0.405 0.000 0.997 39 E CA -0.623 55.594 56.400 -0.304 0.000 0.817 39 E CB 1.390 31.020 29.700 -0.116 0.000 1.096 39 E HN 0.773 nan 8.360 nan 0.000 0.393 40 Y N 3.208 123.521 120.300 0.020 0.000 2.328 40 Y HA 0.400 4.950 4.550 0.000 0.000 0.337 40 Y C 0.095 176.007 175.900 0.020 0.000 1.008 40 Y CA -0.575 57.537 58.100 0.020 0.000 1.129 40 Y CB 0.990 39.456 38.460 0.010 0.000 1.185 40 Y HN 0.330 nan 8.280 nan 0.000 0.476 41 I N 3.047 123.720 120.570 0.172 0.000 2.436 41 I HA 0.637 4.808 4.170 0.000 0.000 0.289 41 I C -0.427 175.752 176.117 0.103 0.000 1.010 41 I CA -0.961 60.405 61.300 0.110 0.000 1.098 41 I CB 1.720 39.763 38.000 0.072 0.000 1.266 41 I HN 0.680 nan 8.210 nan 0.000 0.434 42 A N 6.498 129.363 122.820 0.074 0.000 2.276 42 A HA 0.810 5.131 4.320 0.000 0.000 0.316 42 A C -0.638 176.969 177.584 0.038 0.000 1.229 42 A CA -0.470 51.597 52.037 0.051 0.000 0.851 42 A CB 0.948 19.966 19.000 0.031 0.000 1.165 42 A HN 0.466 nan 8.150 nan 0.000 0.513 43 V N 3.849 123.783 119.914 0.034 0.000 2.540 43 V HA 0.612 4.732 4.120 0.000 0.000 0.302 43 V C -0.349 175.757 176.094 0.019 0.000 1.035 43 V CA -0.705 61.611 62.300 0.027 0.000 0.873 43 V CB 1.795 33.636 31.823 0.030 0.000 0.992 43 V HN 0.981 nan 8.190 nan 0.000 0.428 44 N N 1.011 119.719 118.700 0.014 0.000 2.823 44 N HA 0.263 5.003 4.740 0.000 0.000 0.251 44 N C 0.524 176.039 175.510 0.007 0.000 1.392 44 N CA 0.291 53.347 53.050 0.009 0.000 0.864 44 N CB 2.589 41.078 38.487 0.005 0.000 1.481 44 N HN 0.663 nan 8.380 nan 0.000 0.508 45 T N -2.991 111.566 114.554 0.005 0.000 3.057 45 T HA 0.092 4.442 4.350 0.000 0.000 0.254 45 T C 0.277 174.977 174.700 0.001 0.000 1.094 45 T CA 0.362 62.464 62.100 0.003 0.000 1.088 45 T CB 0.053 68.923 68.868 0.003 0.000 0.934 45 T HN 0.365 nan 8.240 nan 0.000 0.497 46 D N 1.202 121.601 120.400 -0.001 0.000 2.396 46 D HA 0.592 5.232 4.640 0.000 0.000 0.225 46 D C 1.143 177.441 176.300 -0.003 0.000 1.121 46 D CA -0.366 53.632 54.000 -0.004 0.000 0.853 46 D CB 1.240 42.036 40.800 -0.008 0.000 1.043 46 D HN 0.137 nan 8.370 nan 0.000 0.500 47 A N 4.192 127.010 122.820 -0.002 0.000 2.015 47 A HA -0.163 4.157 4.320 0.000 0.000 0.219 47 A C 1.897 179.479 177.584 -0.004 0.000 1.163 47 A CA 0.995 53.031 52.037 -0.002 0.000 0.646 47 A CB -0.208 18.792 19.000 -0.001 0.000 0.806 47 A HN 0.577 nan 8.150 nan 0.000 0.448 48 Q N -0.241 119.556 119.800 -0.006 0.000 2.046 48 Q HA -0.057 4.283 4.340 0.000 0.000 0.200 48 Q C 2.455 178.449 176.000 -0.011 0.000 0.975 48 Q CA 1.623 57.421 55.803 -0.008 0.000 0.836 48 Q CB -0.962 27.770 28.738 -0.010 0.000 0.896 48 Q HN 0.617 nan 8.270 nan 0.000 0.428 49 A N 1.016 123.829 122.820 -0.013 0.000 1.883 49 A HA -0.176 4.144 4.320 0.000 0.000 0.217 49 A C 2.156 179.733 177.584 -0.011 0.000 1.186 49 A CA 1.428 53.456 52.037 -0.016 0.000 0.624 49 A CB -0.698 18.291 19.000 -0.017 0.000 0.822 49 A HN 0.297 nan 8.150 nan 0.000 0.444 50 L N 0.392 121.611 121.223 -0.007 0.000 2.056 50 L HA -0.113 4.227 4.340 0.000 0.000 0.207 50 L C 1.774 178.642 176.870 -0.003 0.000 1.078 50 L CA 2.085 56.923 54.840 -0.003 0.000 0.749 50 L CB -0.997 41.063 42.059 0.002 0.000 0.901 50 L HN 0.487 nan 8.230 nan 0.000 0.433 51 N N -1.299 117.398 118.700 -0.004 0.000 2.520 51 N HA -0.085 4.655 4.740 0.000 0.000 0.185 51 N C 1.483 176.989 175.510 -0.008 0.000 1.068 51 N CA 0.310 53.357 53.050 -0.004 0.000 0.911 51 N CB -0.014 38.470 38.487 -0.004 0.000 0.961 51 N HN 0.336 nan 8.380 nan 0.000 0.446 52 L N -0.414 120.803 121.223 -0.011 0.000 2.558 52 L HA 0.092 4.432 4.340 0.000 0.000 0.225 52 L C 0.966 177.824 176.870 -0.019 0.000 1.128 52 L CA -0.161 54.670 54.840 -0.015 0.000 0.868 52 L CB 0.026 42.074 42.059 -0.017 0.000 1.006 52 L HN 0.016 nan 8.230 nan 0.000 0.454 53 S N 0.250 115.940 115.700 -0.017 0.000 2.549 53 S HA 0.058 4.529 4.470 0.000 0.000 0.279 53 S C 1.091 175.675 174.600 -0.027 0.000 1.321 53 S CA -0.357 57.829 58.200 -0.023 0.000 1.054 53 S CB 0.915 64.107 63.200 -0.013 0.000 0.899 53 S HN 0.193 nan 8.310 nan 0.000 0.497 54 K N 2.840 123.212 120.400 -0.047 0.000 2.432 54 K HA 0.152 4.472 4.320 0.000 0.000 0.196 54 K C 0.867 177.439 176.600 -0.046 0.000 1.038 54 K CA 0.416 56.672 56.287 -0.051 0.000 0.986 54 K CB -0.128 32.325 32.500 -0.078 0.000 0.782 54 K HN 0.697 nan 8.250 nan 0.000 0.485 55 A N 2.225 125.022 122.820 -0.038 0.000 2.498 55 A HA -0.018 4.302 4.320 0.000 0.000 0.239 55 A C 1.268 178.875 177.584 0.039 0.000 1.068 55 A CA -0.225 51.822 52.037 0.017 0.000 0.766 55 A CB 0.364 19.397 19.000 0.055 0.000 1.003 55 A HN 0.268 nan 8.150 nan 0.000 0.497 56 E N 2.081 122.320 120.200 0.066 0.000 2.106 56 E HA -0.072 4.278 4.350 0.000 0.000 0.192 56 E C 0.247 176.874 176.600 0.045 0.000 0.984 56 E CA 1.403 57.833 56.400 0.051 0.000 0.806 56 E CB -1.005 28.729 29.700 0.057 0.000 0.750 56 E HN 0.230 nan 8.360 nan 0.000 0.458 57 V N 1.942 121.892 119.914 0.059 0.000 2.364 57 V HA 0.282 4.402 4.120 0.000 0.000 0.272 57 V C -0.067 176.053 176.094 0.043 0.000 1.036 57 V CA -0.550 61.777 62.300 0.046 0.000 0.880 57 V CB 0.839 32.691 31.823 0.047 0.000 0.991 57 V HN 0.046 nan 8.190 nan 0.000 0.460 58 K N 5.612 126.030 120.400 0.030 0.000 2.425 58 K HA 0.555 4.876 4.320 0.000 0.000 0.259 58 K C -0.643 175.969 176.600 0.021 0.000 0.978 58 K CA -0.410 55.892 56.287 0.024 0.000 0.883 58 K CB 1.988 34.498 32.500 0.017 0.000 1.110 58 K HN 0.665 nan 8.250 nan 0.000 0.436 59 M N 3.747 123.360 119.600 0.022 0.000 2.036 59 M HA 0.143 4.623 4.480 0.000 0.000 0.337 59 M C -0.708 175.601 176.300 0.015 0.000 1.012 59 M CA -0.487 54.824 55.300 0.019 0.000 0.962 59 M CB 0.975 33.588 32.600 0.022 0.000 1.423 59 M HN 0.510 nan 8.290 nan 0.000 0.405 60 Q N 6.167 125.974 119.800 0.012 0.000 2.293 60 Q HA 0.392 4.732 4.340 0.000 0.000 0.263 60 Q C -1.044 174.961 176.000 0.009 0.000 1.002 60 Q CA -0.319 55.490 55.803 0.009 0.000 0.910 60 Q CB 0.549 29.291 28.738 0.007 0.000 1.185 60 Q HN 0.870 nan 8.270 nan 0.000 0.401 61 I N 0.353 120.928 120.570 0.009 0.000 2.525 61 I HA 0.691 4.861 4.170 0.000 0.000 0.301 61 I C 0.670 176.791 176.117 0.007 0.000 0.992 61 I CA -0.469 60.836 61.300 0.009 0.000 1.162 61 I CB 1.667 39.673 38.000 0.010 0.000 1.332 61 I HN 0.758 nan 8.210 nan 0.000 0.458 62 G N 3.476 112.280 108.800 0.006 0.000 2.323 62 G HA2 -0.237 3.723 3.960 0.000 0.000 0.292 62 G HA3 -0.237 3.723 3.960 0.000 0.000 0.292 62 G C 0.833 175.735 174.900 0.004 0.000 1.040 62 G CA 0.525 45.628 45.100 0.005 0.000 0.942 62 G HN 1.334 nan 8.290 nan 0.000 0.506 63 A N -0.298 122.524 122.820 0.004 0.000 1.940 63 A HA -0.021 4.299 4.320 0.000 0.000 0.219 63 A C 2.339 179.925 177.584 0.003 0.000 1.176 63 A CA 2.168 54.207 52.037 0.003 0.000 0.631 63 A CB -0.286 18.716 19.000 0.004 0.000 0.814 63 A HN 0.619 nan 8.150 nan 0.000 0.446 64 K N -0.977 119.425 120.400 0.003 0.000 2.031 64 K HA -0.019 4.301 4.320 0.000 0.000 0.205 64 K C 1.950 178.552 176.600 0.003 0.000 1.049 64 K CA 1.273 57.562 56.287 0.003 0.000 0.939 64 K CB -0.341 32.161 32.500 0.003 0.000 0.717 64 K HN 0.385 nan 8.250 nan 0.000 0.438 65 L N 1.131 122.355 121.223 0.003 0.000 2.056 65 L HA -0.126 4.214 4.340 0.000 0.000 0.207 65 L C 2.184 179.055 176.870 0.003 0.000 1.078 65 L CA 2.108 56.950 54.840 0.003 0.000 0.749 65 L CB -0.476 41.585 42.059 0.003 0.000 0.901 65 L HN 0.321 nan 8.230 nan 0.000 0.433 66 T N -5.227 109.329 114.554 0.003 0.000 2.990 66 T HA 0.154 4.504 4.350 0.000 0.000 0.250 66 T C 0.838 175.539 174.700 0.002 0.000 1.041 66 T CA -0.157 61.944 62.100 0.002 0.000 1.010 66 T CB 0.070 68.939 68.868 0.002 0.000 1.003 66 T HN 0.295 nan 8.240 nan 0.000 0.499 67 R N 0.823 121.324 120.500 0.002 0.000 3.770 67 R HA -0.162 4.178 4.340 0.000 0.000 0.305 67 R C 1.307 177.608 176.300 0.001 0.000 1.184 67 R CA 0.839 56.940 56.100 0.001 0.000 0.823 67 R CB -2.757 27.544 30.300 0.001 0.000 1.285 67 R HN 1.228 nan 8.270 nan 0.000 0.499 68 G N -0.506 108.295 108.800 0.001 0.000 2.162 68 G HA2 -0.336 3.625 3.960 0.000 0.000 0.260 68 G HA3 -0.336 3.625 3.960 0.000 0.000 0.260 68 G C 0.668 175.568 174.900 -0.001 0.000 0.976 68 G CA 0.405 45.506 45.100 0.001 0.000 0.655 68 G HN 0.374 nan 8.290 nan 0.000 0.533 69 L N 0.349 121.572 121.223 -0.000 0.000 2.592 69 L HA 0.464 4.804 4.340 0.000 0.000 0.227 69 L C 1.604 178.473 176.870 -0.002 0.000 1.127 69 L CA 0.517 55.356 54.840 -0.001 0.000 0.884 69 L CB -0.448 41.610 42.059 -0.001 0.000 1.065 69 L HN 1.106 nan 8.230 nan 0.000 0.457 70 G N -0.020 108.780 108.800 -0.001 0.000 2.710 70 G HA2 -0.087 3.873 3.960 0.000 0.000 0.668 70 G HA3 -0.087 3.873 3.960 0.000 0.000 0.668 70 G C 0.127 175.027 174.900 0.000 0.000 1.320 70 G CA -0.330 44.770 45.100 -0.001 0.000 0.860 70 G HN 0.113 nan 8.290 nan 0.000 0.538 71 A N -0.156 122.665 122.820 0.001 0.000 2.348 71 A HA 0.733 5.053 4.320 0.000 0.000 0.224 71 A C 2.265 179.851 177.584 0.003 0.000 1.227 71 A CA 1.627 53.665 52.037 0.002 0.000 0.885 71 A CB -0.672 18.330 19.000 0.003 0.000 0.933 71 A HN 2.970 nan 8.150 nan 0.000 0.506 72 G N -0.652 108.150 108.800 0.002 0.000 2.575 72 G HA2 0.060 4.020 3.960 0.000 0.000 0.267 72 G HA3 0.060 4.020 3.960 0.000 0.000 0.267 72 G C 0.881 175.784 174.900 0.005 0.000 1.264 72 G CA 0.095 45.198 45.100 0.004 0.000 0.935 72 G HN 1.539 nan 8.290 nan 0.000 0.568 73 A N -0.242 122.582 122.820 0.007 0.000 2.423 73 A HA 0.471 4.791 4.320 0.000 0.000 0.246 73 A C 0.859 178.448 177.584 0.007 0.000 1.278 73 A CA 0.954 52.996 52.037 0.009 0.000 0.903 73 A CB -0.094 18.913 19.000 0.012 0.000 0.997 73 A HN 0.846 nan 8.150 nan 0.000 0.510 74 N N 0.952 119.656 118.700 0.006 0.000 2.420 74 N HA 0.272 5.012 4.740 0.000 0.000 0.249 74 N C -2.238 173.275 175.510 0.005 0.000 1.033 74 N CA -2.086 50.968 53.050 0.005 0.000 0.944 74 N CB 1.529 40.019 38.487 0.005 0.000 1.113 74 N HN -0.071 nan 8.380 nan 0.000 0.502 75 P HA -0.075 nan 4.420 nan 0.000 0.222 75 P C 0.834 178.136 177.300 0.004 0.000 1.147 75 P CA 0.762 63.865 63.100 0.005 0.000 0.790 75 P CB 0.512 32.214 31.700 0.004 0.000 0.780 76 E N -0.143 120.060 120.200 0.004 0.000 2.150 76 E HA -0.106 4.244 4.350 0.000 0.000 0.193 76 E C 1.748 178.350 176.600 0.004 0.000 0.985 76 E CA 0.890 57.292 56.400 0.004 0.000 0.814 76 E CB -1.122 28.579 29.700 0.003 0.000 0.752 76 E HN -0.047 nan 8.360 nan 0.000 0.466 77 V N 0.057 119.973 119.914 0.004 0.000 2.307 77 V HA -0.152 3.968 4.120 0.000 0.000 0.245 77 V C 2.332 178.429 176.094 0.005 0.000 1.045 77 V CA 1.838 64.140 62.300 0.004 0.000 1.024 77 V CB -1.175 30.650 31.823 0.004 0.000 0.651 77 V HN 0.471 nan 8.190 nan 0.000 0.449 78 G N -0.187 108.616 108.800 0.005 0.000 2.469 78 G HA2 -0.358 3.602 3.960 0.000 0.000 0.219 78 G HA3 -0.358 3.602 3.960 0.000 0.000 0.219 78 G C 1.643 176.547 174.900 0.007 0.000 1.150 78 G CA 1.308 46.412 45.100 0.006 0.000 0.763 78 G HN 0.514 nan 8.290 nan 0.000 0.561 79 K N 0.492 120.895 120.400 0.006 0.000 2.026 79 K HA -0.066 4.255 4.320 0.000 0.000 0.208 79 K C 2.465 179.068 176.600 0.005 0.000 1.048 79 K CA 1.378 57.669 56.287 0.006 0.000 0.929 79 K CB -0.186 32.317 32.500 0.005 0.000 0.713 79 K HN 0.224 nan 8.250 nan 0.000 0.439 80 K N -0.064 120.339 120.400 0.005 0.000 2.148 80 K HA -0.077 4.243 4.320 0.000 0.000 0.204 80 K C 2.090 178.693 176.600 0.005 0.000 1.050 80 K CA 1.044 57.334 56.287 0.004 0.000 0.942 80 K CB -0.050 32.453 32.500 0.004 0.000 0.724 80 K HN 0.219 nan 8.250 nan 0.000 0.446 81 A N 1.508 124.331 122.820 0.005 0.000 1.873 81 A HA -0.075 4.245 4.320 0.000 0.000 0.215 81 A C 2.382 179.970 177.584 0.007 0.000 1.186 81 A CA 1.684 53.724 52.037 0.006 0.000 0.616 81 A CB -0.695 18.308 19.000 0.006 0.000 0.823 81 A HN 0.303 nan 8.150 nan 0.000 0.442 82 A N -0.079 122.745 122.820 0.008 0.000 1.908 82 A HA -0.215 4.105 4.320 0.000 0.000 0.218 82 A C 1.915 179.504 177.584 0.007 0.000 1.181 82 A CA 1.826 53.868 52.037 0.008 0.000 0.627 82 A CB -0.606 18.400 19.000 0.009 0.000 0.818 82 A HN 0.647 nan 8.150 nan 0.000 0.445 83 E N -0.749 119.455 120.200 0.006 0.000 2.051 83 E HA -0.235 4.115 4.350 0.000 0.000 0.192 83 E C 2.079 178.682 176.600 0.005 0.000 0.991 83 E CA 1.196 57.599 56.400 0.005 0.000 0.799 83 E CB -0.213 29.490 29.700 0.004 0.000 0.748 83 E HN 0.795 nan 8.360 nan 0.000 0.449 84 E N 0.442 120.645 120.200 0.005 0.000 2.114 84 E HA -0.199 4.152 4.350 0.000 0.000 0.199 84 E C 0.998 177.601 176.600 0.005 0.000 1.008 84 E CA 1.457 57.860 56.400 0.004 0.000 0.810 84 E CB 0.071 29.774 29.700 0.004 0.000 0.739 84 E HN 0.041 nan 8.360 nan 0.000 0.456 85 S N 0.010 115.714 115.700 0.006 0.000 2.583 85 S HA 0.103 4.573 4.470 0.000 0.000 0.239 85 S C 0.959 175.563 174.600 0.007 0.000 0.966 85 S CA -0.314 57.890 58.200 0.006 0.000 0.973 85 S CB 0.404 63.609 63.200 0.008 0.000 0.794 85 S HN 0.209 nan 8.310 nan 0.000 0.463 86 K N 2.393 122.796 120.400 0.006 0.000 2.034 86 K HA -0.214 4.106 4.320 0.000 0.000 0.214 86 K C 1.652 178.255 176.600 0.005 0.000 1.051 86 K CA 1.655 57.945 56.287 0.006 0.000 0.931 86 K CB -0.074 32.428 32.500 0.004 0.000 0.715 86 K HN 0.409 nan 8.250 nan 0.000 0.446 87 E N -0.053 120.149 120.200 0.004 0.000 2.077 87 E HA -0.228 4.122 4.350 0.000 0.000 0.193 87 E C 2.203 178.806 176.600 0.004 0.000 0.989 87 E CA 1.352 57.754 56.400 0.004 0.000 0.800 87 E CB -0.013 29.689 29.700 0.003 0.000 0.746 87 E HN 0.375 nan 8.360 nan 0.000 0.452 88 Q N 0.363 120.166 119.800 0.006 0.000 2.172 88 Q HA -0.030 4.310 4.340 0.000 0.000 0.200 88 Q C 2.046 178.051 176.000 0.009 0.000 0.964 88 Q CA 0.744 56.551 55.803 0.007 0.000 0.855 88 Q CB -0.049 28.694 28.738 0.008 0.000 0.918 88 Q HN 0.308 nan 8.270 nan 0.000 0.444 89 I N 0.364 120.940 120.570 0.009 0.000 2.252 89 I HA -0.261 3.910 4.170 0.000 0.000 0.245 89 I C 1.923 178.045 176.117 0.009 0.000 1.102 89 I CA 1.153 62.460 61.300 0.011 0.000 1.385 89 I CB -0.186 37.821 38.000 0.012 0.000 1.064 89 I HN 0.217 nan 8.210 nan 0.000 0.414 90 E N 0.560 120.763 120.200 0.006 0.000 2.070 90 E HA -0.255 4.095 4.350 0.000 0.000 0.197 90 E C 2.131 178.732 176.600 0.002 0.000 1.004 90 E CA 1.310 57.712 56.400 0.003 0.000 0.805 90 E CB -0.070 29.631 29.700 0.002 0.000 0.744 90 E HN 0.381 nan 8.360 nan 0.000 0.451 91 E N 0.053 120.255 120.200 0.003 0.000 2.153 91 E HA -0.140 4.210 4.350 0.000 0.000 0.194 91 E C 1.942 178.544 176.600 0.003 0.000 0.988 91 E CA 0.971 57.372 56.400 0.002 0.000 0.811 91 E CB -0.150 29.551 29.700 0.003 0.000 0.746 91 E HN 0.263 nan 8.360 nan 0.000 0.466 92 A N 0.399 123.223 122.820 0.007 0.000 2.014 92 A HA -0.027 4.293 4.320 0.000 0.000 0.218 92 A C 2.188 179.776 177.584 0.007 0.000 1.163 92 A CA 0.697 52.739 52.037 0.009 0.000 0.652 92 A CB -0.238 18.772 19.000 0.016 0.000 0.808 92 A HN 0.167 nan 8.150 nan 0.000 0.449 93 L N -1.027 120.199 121.223 0.005 0.000 2.463 93 L HA 0.097 4.437 4.340 0.000 0.000 0.219 93 L C 0.351 177.217 176.870 -0.007 0.000 1.088 93 L CA -0.161 54.681 54.840 0.002 0.000 0.849 93 L CB -0.114 41.948 42.059 0.005 0.000 1.012 93 L HN 0.154 nan 8.230 nan 0.000 0.468 94 K N 0.917 121.312 120.400 -0.007 0.000 2.548 94 K HA -0.002 4.318 4.320 0.000 0.000 0.277 94 K C 1.160 177.749 176.600 -0.020 0.000 1.001 94 K CA 0.976 57.255 56.287 -0.012 0.000 1.102 94 K CB 0.034 32.528 32.500 -0.010 0.000 0.848 94 K HN 0.326 nan 8.250 nan 0.000 0.487 95 G N 1.102 109.886 108.800 -0.026 0.000 2.217 95 G HA2 -0.311 3.649 3.960 0.000 0.000 0.246 95 G HA3 -0.311 3.649 3.960 0.000 0.000 0.246 95 G C 0.204 175.073 174.900 -0.052 0.000 0.990 95 G CA -0.032 45.045 45.100 -0.038 0.000 0.627 95 G HN 0.892 nan 8.290 nan 0.000 0.522 96 A N 0.512 123.305 122.820 -0.044 0.000 2.488 96 A HA 0.520 4.840 4.320 0.000 0.000 0.249 96 A C 1.166 178.703 177.584 -0.078 0.000 1.083 96 A CA 0.894 52.897 52.037 -0.056 0.000 0.768 96 A CB 0.272 19.253 19.000 -0.032 0.000 1.017 96 A HN 0.221 nan 8.150 nan 0.000 0.496 97 D N 1.069 121.386 120.400 -0.138 0.000 2.249 97 D HA 0.049 4.689 4.640 0.000 0.000 0.205 97 D C 0.380 176.635 176.300 -0.077 0.000 0.962 97 D CA 1.308 55.181 54.000 -0.213 0.000 0.860 97 D CB 0.161 40.636 40.800 -0.542 0.000 0.955 97 D HN 0.638 nan 8.370 nan 0.000 0.505 98 M N 0.764 120.337 119.600 -0.045 0.000 2.324 98 M HA 0.301 4.781 4.480 0.000 0.000 0.288 98 M C -2.155 174.107 176.300 -0.063 0.000 1.097 98 M CA -0.489 54.809 55.300 -0.003 0.000 0.928 98 M CB 2.851 35.501 32.600 0.084 0.000 1.648 98 M HN -0.414 nan 8.290 nan 0.000 0.460 99 V N 4.993 124.835 119.914 -0.120 0.000 2.444 99 V HA 0.493 4.613 4.120 0.000 0.000 0.294 99 V C -1.143 174.867 176.094 -0.140 0.000 1.022 99 V CA -0.453 61.812 62.300 -0.057 0.000 0.850 99 V CB 1.639 33.453 31.823 -0.015 0.000 0.992 99 V HN 0.707 nan 8.190 nan 0.000 0.426 100 F N 3.749 123.717 119.950 0.030 0.000 2.391 100 F HA 0.489 5.017 4.527 0.000 0.000 0.359 100 F C 0.290 176.111 175.800 0.035 0.000 1.122 100 F CA -0.607 57.414 58.000 0.035 0.000 1.120 100 F CB 1.539 40.563 39.000 0.040 0.000 1.142 100 F HN 0.193 nan 8.300 nan 0.000 0.483 101 V N 3.113 123.135 119.914 0.180 0.000 2.350 101 V HA 0.368 4.488 4.120 0.000 0.000 0.276 101 V C 0.099 176.268 176.094 0.124 0.000 1.028 101 V CA -0.373 62.001 62.300 0.124 0.000 0.860 101 V CB 1.249 33.113 31.823 0.069 0.000 0.990 101 V HN 0.789 nan 8.190 nan 0.000 0.453 102 T N 3.885 118.506 114.554 0.113 0.000 2.863 102 T HA 0.851 5.201 4.350 0.000 0.000 0.285 102 T C -0.600 174.137 174.700 0.062 0.000 1.009 102 T CA 0.111 62.264 62.100 0.090 0.000 0.989 102 T CB 1.468 70.390 68.868 0.090 0.000 1.004 102 T HN 1.154 nan 8.240 nan 0.000 0.455 103 A N 2.342 125.190 122.820 0.047 0.000 2.594 103 A HA 0.706 5.026 4.320 0.000 0.000 0.296 103 A C -0.184 177.416 177.584 0.026 0.000 1.056 103 A CA -0.454 51.604 52.037 0.035 0.000 0.693 103 A CB 0.948 19.966 19.000 0.030 0.000 1.278 103 A HN 1.120 nan 8.150 nan 0.000 0.408 104 G N 2.008 110.824 108.800 0.027 0.000 2.333 104 G HA2 0.521 4.481 3.960 0.000 0.000 0.290 104 G HA3 0.521 4.481 3.960 0.000 0.000 0.290 104 G C 0.103 175.011 174.900 0.013 0.000 1.150 104 G CA -0.364 44.751 45.100 0.024 0.000 0.895 104 G HN 0.546 nan 8.290 nan 0.000 0.444 105 M N 1.422 121.020 119.600 -0.003 0.000 2.255 105 M HA 0.480 4.960 4.480 0.000 0.000 0.336 105 M C 1.307 177.604 176.300 -0.004 0.000 1.135 105 M CA 0.584 55.881 55.300 -0.005 0.000 1.145 105 M CB 1.067 33.658 32.600 -0.016 0.000 1.473 105 M HN 0.921 nan 8.290 nan 0.000 0.462 106 G N 0.815 109.615 108.800 -0.001 0.000 2.617 106 G HA2 -0.104 3.856 3.960 0.000 0.000 0.197 106 G HA3 -0.104 3.856 3.960 0.000 0.000 0.197 106 G C 0.321 175.227 174.900 0.010 0.000 1.017 106 G CA -0.200 44.901 45.100 0.002 0.000 0.713 106 G HN 1.027 nan 8.290 nan 0.000 0.481 107 G N -0.370 108.438 108.800 0.013 0.000 2.583 107 G HA2 0.578 4.538 3.960 0.000 0.000 0.280 107 G HA3 0.578 4.538 3.960 0.000 0.000 0.280 107 G C 1.250 176.155 174.900 0.008 0.000 1.376 107 G CA 0.418 45.526 45.100 0.012 0.000 1.043 107 G HN 1.104 nan 8.290 nan 0.000 0.538 108 G N -1.361 107.443 108.800 0.007 0.000 2.394 108 G HA2 -0.014 3.946 3.960 0.000 0.000 0.214 108 G HA3 -0.014 3.946 3.960 0.000 0.000 0.214 108 G C 1.591 176.494 174.900 0.006 0.000 1.176 108 G CA 1.815 46.918 45.100 0.006 0.000 0.786 108 G HN 0.559 nan 8.290 nan 0.000 0.533 109 T N 0.715 115.273 114.554 0.006 0.000 2.781 109 T HA 0.097 4.447 4.350 0.000 0.000 0.252 109 T C 2.524 177.230 174.700 0.010 0.000 1.039 109 T CA 1.146 63.251 62.100 0.007 0.000 1.147 109 T CB -0.697 68.175 68.868 0.006 0.000 0.865 109 T HN 0.295 nan 8.240 nan 0.000 0.423 110 G N 1.797 110.604 108.800 0.011 0.000 2.491 110 G HA2 -0.273 3.688 3.960 0.000 0.000 0.218 110 G HA3 -0.273 3.688 3.960 0.000 0.000 0.218 110 G C 1.712 176.619 174.900 0.012 0.000 1.180 110 G CA 1.782 46.890 45.100 0.014 0.000 0.774 110 G HN 0.496 nan 8.290 nan 0.000 0.562 111 T N 0.637 115.196 114.554 0.009 0.000 2.746 111 T HA -0.005 4.345 4.350 0.000 0.000 0.267 111 T C 2.406 177.110 174.700 0.006 0.000 1.039 111 T CA 1.557 63.660 62.100 0.006 0.000 1.142 111 T CB -0.402 68.468 68.868 0.004 0.000 0.866 111 T HN 0.382 nan 8.240 nan 0.000 0.444 112 G N 0.513 109.317 108.800 0.007 0.000 2.441 112 G HA2 0.260 4.220 3.960 0.000 0.000 0.212 112 G HA3 0.260 4.220 3.960 0.000 0.000 0.212 112 G C 1.750 176.655 174.900 0.008 0.000 1.164 112 G CA 0.579 45.683 45.100 0.007 0.000 0.811 112 G HN 0.556 nan 8.290 nan 0.000 0.535 113 A N 1.065 123.891 122.820 0.010 0.000 1.970 113 A HA 0.489 4.809 4.320 0.000 0.000 0.216 113 A C 2.713 180.306 177.584 0.015 0.000 1.170 113 A CA 1.705 53.750 52.037 0.012 0.000 0.645 113 A CB -0.561 18.447 19.000 0.013 0.000 0.816 113 A HN 0.610 nan 8.150 nan 0.000 0.447 114 A N 0.688 123.517 122.820 0.017 0.000 1.883 114 A HA -0.051 4.270 4.320 0.000 0.000 0.217 114 A C 0.189 177.784 177.584 0.018 0.000 1.186 114 A CA 1.923 53.972 52.037 0.021 0.000 0.624 114 A CB -1.645 17.369 19.000 0.024 0.000 0.822 114 A HN 0.445 nan 8.150 nan 0.000 0.444 115 P HA -0.086 nan 4.420 nan 0.000 0.217 115 P C 1.621 178.927 177.300 0.009 0.000 1.150 115 P CA 1.195 64.301 63.100 0.010 0.000 0.832 115 P CB -0.123 31.581 31.700 0.007 0.000 0.787 116 V N -0.189 119.731 119.914 0.009 0.000 2.261 116 V HA -0.246 3.874 4.120 0.000 0.000 0.246 116 V C 2.353 178.453 176.094 0.010 0.000 1.047 116 V CA 1.756 64.061 62.300 0.008 0.000 1.015 116 V CB -1.137 30.691 31.823 0.008 0.000 0.642 116 V HN 0.041 nan 8.190 nan 0.000 0.446 117 I N 0.396 120.974 120.570 0.013 0.000 2.264 117 I HA -0.258 3.913 4.170 0.000 0.000 0.248 117 I C 2.648 178.774 176.117 0.015 0.000 1.111 117 I CA 1.470 62.779 61.300 0.016 0.000 1.382 117 I CB -0.592 37.421 38.000 0.023 0.000 1.060 117 I HN 0.294 nan 8.210 nan 0.000 0.418 118 A N 0.156 122.984 122.820 0.014 0.000 1.877 118 A HA -0.302 4.018 4.320 0.000 0.000 0.216 118 A C 2.253 179.840 177.584 0.004 0.000 1.186 118 A CA 2.058 54.101 52.037 0.010 0.000 0.620 118 A CB -0.658 18.348 19.000 0.010 0.000 0.822 118 A HN 0.407 nan 8.150 nan 0.000 0.443 119 Q N 0.122 119.924 119.800 0.004 0.000 2.084 119 Q HA -0.086 4.254 4.340 0.000 0.000 0.202 119 Q C 1.740 177.741 176.000 0.002 0.000 0.978 119 Q CA 1.779 57.583 55.803 0.002 0.000 0.844 119 Q CB -0.539 28.201 28.738 0.003 0.000 0.898 119 Q HN 0.696 nan 8.270 nan 0.000 0.426 120 I N 0.209 120.781 120.570 0.004 0.000 2.118 120 I HA -0.367 3.803 4.170 0.000 0.000 0.241 120 I C 2.241 178.358 176.117 0.001 0.000 1.070 120 I CA 1.267 62.569 61.300 0.003 0.000 1.327 120 I CB -0.662 37.341 38.000 0.006 0.000 1.034 120 I HN 0.316 nan 8.210 nan 0.000 0.405 121 A N 0.571 123.391 122.820 0.002 0.000 1.883 121 A HA -0.233 4.087 4.320 0.000 0.000 0.217 121 A C 2.339 179.919 177.584 -0.005 0.000 1.186 121 A CA 1.653 53.689 52.037 -0.002 0.000 0.624 121 A CB -0.458 18.540 19.000 -0.003 0.000 0.822 121 A HN 0.220 nan 8.150 nan 0.000 0.444 122 K N 0.071 120.468 120.400 -0.006 0.000 2.044 122 K HA -0.174 4.146 4.320 0.000 0.000 0.210 122 K C 1.422 178.020 176.600 -0.003 0.000 1.049 122 K CA 1.746 58.030 56.287 -0.005 0.000 0.927 122 K CB -0.712 31.785 32.500 -0.005 0.000 0.713 122 K HN 0.487 nan 8.250 nan 0.000 0.443 123 D N 0.353 120.752 120.400 -0.002 0.000 2.310 123 D HA -0.096 4.545 4.640 0.000 0.000 0.212 123 D C 1.385 177.684 176.300 -0.002 0.000 0.965 123 D CA 0.521 54.520 54.000 -0.002 0.000 0.879 123 D CB 0.056 40.856 40.800 -0.001 0.000 0.921 123 D HN 0.026 nan 8.370 nan 0.000 0.510 124 L N -0.779 120.442 121.223 -0.003 0.000 2.591 124 L HA 0.259 4.599 4.340 0.000 0.000 0.228 124 L C 1.802 178.669 176.870 -0.006 0.000 1.133 124 L CA 0.456 55.293 54.840 -0.005 0.000 0.880 124 L CB -0.445 41.610 42.059 -0.006 0.000 1.033 124 L HN 0.140 nan 8.230 nan 0.000 0.450 125 G N -1.198 107.600 108.800 -0.002 0.000 2.157 125 G HA2 -0.210 3.750 3.960 0.000 0.000 0.239 125 G HA3 -0.210 3.750 3.960 0.000 0.000 0.239 125 G C 0.536 175.441 174.900 0.008 0.000 0.982 125 G CA 0.055 45.156 45.100 0.002 0.000 0.650 125 G HN 0.637 nan 8.290 nan 0.000 0.527 126 A N 0.037 122.857 122.820 0.001 0.000 2.388 126 A HA 0.688 5.008 4.320 0.000 0.000 0.257 126 A C 0.621 178.212 177.584 0.012 0.000 1.095 126 A CA 0.021 52.062 52.037 0.005 0.000 0.791 126 A CB 0.652 19.644 19.000 -0.013 0.000 1.029 126 A HN 1.594 nan 8.150 nan 0.000 0.489 127 L N 2.897 124.148 121.223 0.048 0.000 2.654 127 L HA 0.216 4.556 4.340 0.000 0.000 0.271 127 L C 0.056 176.879 176.870 -0.078 0.000 1.169 127 L CA 1.268 56.110 54.840 0.003 0.000 0.947 127 L CB -0.168 41.917 42.059 0.045 0.000 1.232 127 L HN 0.595 nan 8.230 nan 0.000 0.486 128 T N 5.176 119.680 114.554 -0.084 0.000 2.788 128 T HA 0.505 4.856 4.350 0.000 0.000 0.296 128 T C -0.468 174.166 174.700 -0.110 0.000 1.009 128 T CA -0.422 61.621 62.100 -0.094 0.000 0.949 128 T CB 1.053 69.894 68.868 -0.045 0.000 0.946 128 T HN 0.305 nan 8.240 nan 0.000 0.453 129 V N 3.056 122.863 119.914 -0.179 0.000 2.409 129 V HA 0.681 4.801 4.120 0.000 0.000 0.291 129 V C 0.784 176.880 176.094 0.004 0.000 1.020 129 V CA -0.864 61.362 62.300 -0.123 0.000 0.848 129 V CB 1.695 33.368 31.823 -0.250 0.000 0.990 129 V HN 0.985 nan 8.190 nan 0.000 0.430 130 G N 3.407 112.230 108.800 0.038 0.000 2.356 130 G HA2 0.555 4.515 3.960 0.000 0.000 0.298 130 G HA3 0.555 4.515 3.960 0.000 0.000 0.298 130 G C -0.831 174.128 174.900 0.098 0.000 1.145 130 G CA -0.303 44.838 45.100 0.068 0.000 0.850 130 G HN 0.597 nan 8.290 nan 0.000 0.487 131 V N 3.162 123.145 119.914 0.115 0.000 2.419 131 V HA 0.524 4.644 4.120 0.000 0.000 0.287 131 V C 0.004 176.134 176.094 0.059 0.000 1.017 131 V CA -0.675 61.683 62.300 0.097 0.000 0.844 131 V CB 0.920 32.821 31.823 0.129 0.000 1.011 131 V HN 0.910 nan 8.190 nan 0.000 0.429 132 V N 1.764 121.697 119.914 0.032 0.000 3.040 132 V HA 0.968 5.088 4.120 0.000 0.000 0.312 132 V C -0.117 175.968 176.094 -0.015 0.000 1.115 132 V CA -0.492 61.816 62.300 0.013 0.000 0.998 132 V CB 2.375 34.204 31.823 0.010 0.000 1.042 132 V HN 0.805 nan 8.190 nan 0.000 0.433 133 T N 0.894 115.430 114.554 -0.030 0.000 2.888 133 T HA 0.667 5.018 4.350 0.000 0.000 0.284 133 T C -0.186 174.462 174.700 -0.087 0.000 1.017 133 T CA -0.849 61.207 62.100 -0.073 0.000 1.022 133 T CB 1.401 70.210 68.868 -0.099 0.000 1.013 133 T HN 0.900 nan 8.240 nan 0.000 0.465 134 R N 2.493 122.920 120.500 -0.120 0.000 2.441 134 R HA 0.386 4.726 4.340 0.000 0.000 0.284 134 R C -2.280 173.899 176.300 -0.202 0.000 1.070 134 R CA -1.829 54.194 56.100 -0.128 0.000 1.047 134 R CB 0.354 30.580 30.300 -0.122 0.000 1.016 134 R HN 0.527 nan 8.270 nan 0.000 0.477 135 P HA 0.001 nan 4.420 nan 0.000 0.274 135 P C -0.578 176.545 177.300 -0.294 0.000 1.246 135 P CA -0.139 62.841 63.100 -0.200 0.000 0.795 135 P CB 0.439 32.091 31.700 -0.079 0.000 1.006 136 F N -0.378 119.359 119.950 -0.356 0.000 2.553 136 F HA 0.017 4.544 4.527 -0.000 0.000 0.356 136 F C 2.352 177.893 175.800 -0.432 0.000 1.142 136 F CA 0.603 58.313 58.000 -0.483 0.000 1.322 136 F CB -0.624 37.775 39.000 -1.002 0.000 1.126 136 F HN 0.257 nan 8.300 nan 0.000 0.599 137 T N 2.420 116.950 114.554 -0.041 0.000 2.759 137 T HA -0.241 4.109 4.350 0.000 0.000 0.269 137 T C 1.734 176.430 174.700 -0.006 0.000 1.042 137 T CA 1.765 63.856 62.100 -0.015 0.000 1.140 137 T CB -0.529 68.365 68.868 0.043 0.000 0.864 137 T HN 0.601 nan 8.240 nan 0.000 0.455 138 F N 1.980 121.971 119.950 0.069 0.000 2.494 138 F HA 0.088 4.615 4.527 -0.000 0.000 0.298 138 F C 1.679 177.513 175.800 0.056 0.000 1.106 138 F CA 0.484 58.498 58.000 0.024 0.000 1.452 138 F CB -0.900 38.069 39.000 -0.051 0.000 1.085 138 F HN 0.182 nan 8.300 nan 0.000 0.569 139 E N 0.980 120.990 120.200 -0.316 0.000 2.427 139 E HA 0.281 4.632 4.350 0.000 0.000 0.196 139 E C 1.198 177.811 176.600 0.022 0.000 1.028 139 E CA 0.413 56.767 56.400 -0.075 0.000 0.864 139 E CB -0.288 29.348 29.700 -0.106 0.000 0.813 139 E HN 0.603 nan 8.360 nan 0.000 0.514 140 G N 0.844 109.654 108.800 0.016 0.000 2.612 140 G HA2 -0.237 3.723 3.960 0.000 0.000 0.686 140 G HA3 -0.237 3.723 3.960 0.000 0.000 0.686 140 G C -0.110 174.797 174.900 0.012 0.000 1.274 140 G CA -0.210 44.909 45.100 0.032 0.000 0.849 140 G HN 0.122 nan 8.290 nan 0.000 0.595 141 R N 0.369 120.878 120.500 0.015 0.000 2.119 141 R HA 0.036 4.377 4.340 0.000 0.000 0.222 141 R C 2.631 178.932 176.300 0.003 0.000 1.088 141 R CA 1.658 57.762 56.100 0.006 0.000 0.984 141 R CB -0.224 30.082 30.300 0.009 0.000 0.884 141 R HN 0.607 nan 8.270 nan 0.000 0.447 142 K N 0.141 120.545 120.400 0.008 0.000 2.025 142 K HA -0.138 4.183 4.320 0.000 0.000 0.207 142 K C 1.881 178.483 176.600 0.004 0.000 1.049 142 K CA 1.023 57.314 56.287 0.007 0.000 0.933 142 K CB -0.003 32.504 32.500 0.012 0.000 0.714 142 K HN -0.039 nan 8.250 nan 0.000 0.438 143 R N 1.036 121.539 120.500 0.006 0.000 2.103 143 R HA -0.160 4.180 4.340 0.000 0.000 0.242 143 R C 2.330 178.623 176.300 -0.011 0.000 1.142 143 R CA 1.696 57.798 56.100 0.002 0.000 0.960 143 R CB -0.929 29.375 30.300 0.008 0.000 0.858 143 R HN 0.438 nan 8.270 nan 0.000 0.439 144 Q N 0.445 120.235 119.800 -0.017 0.000 2.119 144 Q HA 0.007 4.347 4.340 0.000 0.000 0.201 144 Q C 2.094 178.081 176.000 -0.021 0.000 0.972 144 Q CA 1.282 57.069 55.803 -0.027 0.000 0.847 144 Q CB -0.131 28.590 28.738 -0.028 0.000 0.903 144 Q HN 0.330 nan 8.270 nan 0.000 0.433 145 L N -0.413 120.802 121.223 -0.013 0.000 2.044 145 L HA -0.150 4.190 4.340 0.000 0.000 0.205 145 L C 2.511 179.376 176.870 -0.010 0.000 1.075 145 L CA 1.165 55.998 54.840 -0.011 0.000 0.747 145 L CB -0.410 41.646 42.059 -0.006 0.000 0.903 145 L HN 0.268 nan 8.230 nan 0.000 0.435 146 Q N -0.139 119.657 119.800 -0.007 0.000 2.112 146 Q HA -0.252 4.088 4.340 0.000 0.000 0.206 146 Q C 2.417 178.412 176.000 -0.008 0.000 0.987 146 Q CA 1.772 57.572 55.803 -0.005 0.000 0.858 146 Q CB -0.329 28.409 28.738 -0.001 0.000 0.905 146 Q HN 0.576 nan 8.270 nan 0.000 0.420 147 A N 1.121 123.933 122.820 -0.013 0.000 1.883 147 A HA -0.190 4.131 4.320 0.000 0.000 0.217 147 A C 2.317 179.889 177.584 -0.020 0.000 1.186 147 A CA 1.766 53.791 52.037 -0.019 0.000 0.624 147 A CB -0.888 18.093 19.000 -0.031 0.000 0.822 147 A HN 0.430 nan 8.150 nan 0.000 0.444 148 A N -0.542 122.265 122.820 -0.022 0.000 1.902 148 A HA 0.100 4.420 4.320 0.000 0.000 0.217 148 A C 2.440 180.015 177.584 -0.015 0.000 1.181 148 A CA 2.018 54.042 52.037 -0.022 0.000 0.623 148 A CB -1.452 17.535 19.000 -0.022 0.000 0.818 148 A HN 0.775 nan 8.150 nan 0.000 0.443 149 G N -0.543 108.251 108.800 -0.011 0.000 2.446 149 G HA2 -0.019 3.941 3.960 0.000 0.000 0.217 149 G HA3 -0.019 3.941 3.960 0.000 0.000 0.217 149 G C 1.559 176.455 174.900 -0.006 0.000 1.168 149 G CA 1.314 46.410 45.100 -0.007 0.000 0.771 149 G HN 0.730 nan 8.290 nan 0.000 0.551 150 G N 0.976 109.773 108.800 -0.006 0.000 2.440 150 G HA2 -0.176 3.785 3.960 0.000 0.000 0.218 150 G HA3 -0.176 3.785 3.960 0.000 0.000 0.218 150 G C 1.787 176.684 174.900 -0.004 0.000 1.154 150 G CA 0.841 45.939 45.100 -0.003 0.000 0.767 150 G HN 0.447 nan 8.290 nan 0.000 0.552 151 I N 1.513 122.077 120.570 -0.010 0.000 2.286 151 I HA -0.199 3.971 4.170 0.000 0.000 0.248 151 I C 3.018 179.129 176.117 -0.009 0.000 1.115 151 I CA 1.302 62.596 61.300 -0.012 0.000 1.392 151 I CB -0.105 37.882 38.000 -0.021 0.000 1.065 151 I HN 0.158 nan 8.210 nan 0.000 0.418 152 S N 1.153 116.848 115.700 -0.009 0.000 2.345 152 S HA -0.160 4.311 4.470 0.000 0.000 0.220 152 S C 2.333 176.931 174.600 -0.002 0.000 1.031 152 S CA 1.076 59.273 58.200 -0.006 0.000 0.996 152 S CB -0.711 62.485 63.200 -0.006 0.000 0.882 152 S HN 0.506 nan 8.310 nan 0.000 0.445 153 A N 2.483 125.302 122.820 -0.002 0.000 1.892 153 A HA -0.122 4.199 4.320 0.000 0.000 0.218 153 A C 2.238 179.823 177.584 0.002 0.000 1.188 153 A CA 1.794 53.831 52.037 0.001 0.000 0.631 153 A CB -0.718 18.283 19.000 0.001 0.000 0.822 153 A HN 0.367 nan 8.150 nan 0.000 0.447 154 M N -0.767 118.834 119.600 0.003 0.000 2.108 154 M HA -0.144 4.336 4.480 0.000 0.000 0.261 154 M C 2.079 178.382 176.300 0.005 0.000 1.066 154 M CA 1.789 57.092 55.300 0.005 0.000 1.107 154 M CB -1.082 31.522 32.600 0.007 0.000 1.356 154 M HN 0.469 nan 8.290 nan 0.000 0.406 155 K N 0.166 120.568 120.400 0.003 0.000 2.113 155 K HA -0.193 4.127 4.320 0.000 0.000 0.208 155 K C 1.746 178.349 176.600 0.004 0.000 1.047 155 K CA 1.435 57.725 56.287 0.005 0.000 0.928 155 K CB -0.011 32.491 32.500 0.003 0.000 0.716 155 K HN 0.392 nan 8.250 nan 0.000 0.446 156 E N -1.230 118.972 120.200 0.003 0.000 2.358 156 E HA -0.083 4.268 4.350 0.000 0.000 0.195 156 E C 1.201 177.802 176.600 0.001 0.000 1.010 156 E CA 0.580 56.981 56.400 0.002 0.000 0.856 156 E CB 0.278 29.979 29.700 0.002 0.000 0.795 156 E HN 0.332 nan 8.360 nan 0.000 0.504 157 A N 0.548 123.369 122.820 0.002 0.000 2.288 157 A HA 0.141 4.461 4.320 0.000 0.000 0.216 157 A C 0.854 178.438 177.584 -0.002 0.000 1.199 157 A CA -0.124 51.914 52.037 0.001 0.000 0.891 157 A CB 0.417 19.419 19.000 0.003 0.000 0.923 157 A HN 0.102 nan 8.150 nan 0.000 0.500 158 V N -3.729 116.184 119.914 -0.002 0.000 3.096 158 V HA 0.491 4.611 4.120 0.000 0.000 0.319 158 V C 0.396 176.483 176.094 -0.012 0.000 1.103 158 V CA -0.515 61.780 62.300 -0.008 0.000 1.016 158 V CB 1.310 33.131 31.823 -0.003 0.000 1.090 158 V HN 0.138 nan 8.190 nan 0.000 0.449 159 D N 0.628 121.014 120.400 -0.024 0.000 2.103 159 D HA 0.070 4.710 4.640 0.000 0.000 0.199 159 D C 0.578 176.867 176.300 -0.018 0.000 0.978 159 D CA 1.721 55.705 54.000 -0.027 0.000 0.829 159 D CB 0.297 41.069 40.800 -0.046 0.000 0.981 159 D HN 0.739 nan 8.370 nan 0.000 0.464 160 T N 0.245 114.789 114.554 -0.017 0.000 2.916 160 T HA 0.438 4.788 4.350 0.000 0.000 0.298 160 T C -1.200 173.510 174.700 0.017 0.000 1.031 160 T CA -0.566 61.537 62.100 0.006 0.000 0.993 160 T CB 2.329 71.200 68.868 0.004 0.000 1.045 160 T HN -0.162 nan 8.240 nan 0.000 0.454 161 L N 4.628 125.869 121.223 0.030 0.000 2.345 161 L HA 0.625 4.965 4.340 0.000 0.000 0.274 161 L C -1.027 175.865 176.870 0.036 0.000 0.999 161 L CA -0.486 54.372 54.840 0.031 0.000 0.849 161 L CB 0.479 42.549 42.059 0.018 0.000 1.220 161 L HN 0.635 nan 8.230 nan 0.000 0.422 162 I N 5.552 126.151 120.570 0.048 0.000 2.396 162 I HA 0.317 4.487 4.170 0.000 0.000 0.289 162 I C -0.442 175.685 176.117 0.016 0.000 1.056 162 I CA -0.400 60.925 61.300 0.042 0.000 1.365 162 I CB 1.161 39.201 38.000 0.067 0.000 1.407 162 I HN 0.245 nan 8.210 nan 0.000 0.509 163 V N 8.077 127.983 119.914 -0.013 0.000 2.448 163 V HA 0.464 4.585 4.120 0.000 0.000 0.295 163 V C -0.121 175.943 176.094 -0.050 0.000 1.025 163 V CA -0.490 61.789 62.300 -0.035 0.000 0.859 163 V CB 1.954 33.746 31.823 -0.052 0.000 0.988 163 V HN 0.468 nan 8.190 nan 0.000 0.431 164 I N 7.299 127.835 120.570 -0.056 0.000 2.410 164 I HA 0.398 4.569 4.170 0.000 0.000 0.286 164 I C -2.416 173.635 176.117 -0.109 0.000 1.009 164 I CA -1.948 59.310 61.300 -0.070 0.000 1.111 164 I CB 2.744 40.711 38.000 -0.055 0.000 1.262 164 I HN 0.433 nan 8.210 nan 0.000 0.443 165 P HA 0.190 nan 4.420 nan 0.000 0.287 165 P C -0.320 176.846 177.300 -0.223 0.000 1.307 165 P CA -0.280 62.727 63.100 -0.154 0.000 0.777 165 P CB 0.968 32.600 31.700 -0.113 0.000 0.883 166 N N 2.529 120.996 118.700 -0.388 0.000 2.205 166 N HA -0.150 4.590 4.740 0.000 0.000 0.186 166 N C 1.042 176.247 175.510 -0.509 0.000 1.015 166 N CA 1.263 53.892 53.050 -0.701 0.000 0.862 166 N CB -0.449 37.112 38.487 -1.543 0.000 0.986 166 N HN 0.427 nan 8.380 nan 0.000 0.429 167 D N 0.343 120.578 120.400 -0.275 0.000 2.218 167 D HA -0.085 4.555 4.640 0.000 0.000 0.204 167 D C 1.713 178.023 176.300 0.016 0.000 0.976 167 D CA 0.541 54.531 54.000 -0.016 0.000 0.853 167 D CB 0.096 40.890 40.800 -0.010 0.000 0.939 167 D HN 0.176 nan 8.370 nan 0.000 0.481 168 R N 0.193 120.669 120.500 -0.039 0.000 2.189 168 R HA 0.059 4.400 4.340 0.000 0.000 0.218 168 R C 2.377 178.686 176.300 0.015 0.000 1.074 168 R CA 0.051 56.144 56.100 -0.012 0.000 0.991 168 R CB -0.411 29.869 30.300 -0.033 0.000 0.883 168 R HN 0.347 nan 8.270 nan 0.000 0.457 169 I N 0.954 121.536 120.570 0.021 0.000 2.286 169 I HA -0.279 3.891 4.170 0.000 0.000 0.248 169 I C 2.110 178.292 176.117 0.109 0.000 1.115 169 I CA 1.226 62.569 61.300 0.072 0.000 1.392 169 I CB -0.292 37.777 38.000 0.115 0.000 1.065 169 I HN 0.053 nan 8.210 nan 0.000 0.418 170 L N 0.192 121.508 121.223 0.155 0.000 2.191 170 L HA -0.187 4.153 4.340 0.000 0.000 0.212 170 L C 2.068 178.978 176.870 0.067 0.000 1.103 170 L CA 1.250 56.166 54.840 0.126 0.000 0.769 170 L CB -0.599 41.555 42.059 0.159 0.000 0.908 170 L HN 0.283 nan 8.230 nan 0.000 0.438 171 E N -0.084 120.149 120.200 0.054 0.000 2.482 171 E HA -0.065 4.285 4.350 0.000 0.000 0.196 171 E C 1.916 178.532 176.600 0.027 0.000 1.047 171 E CA 0.548 56.967 56.400 0.033 0.000 0.869 171 E CB 0.217 29.931 29.700 0.024 0.000 0.836 171 E HN 0.568 nan 8.360 nan 0.000 0.520 172 I N -0.008 120.582 120.570 0.033 0.000 3.194 172 I HA -0.017 4.153 4.170 0.000 0.000 0.271 172 I C 1.004 177.137 176.117 0.027 0.000 1.150 172 I CA -0.056 61.260 61.300 0.028 0.000 1.440 172 I CB 0.449 38.466 38.000 0.029 0.000 1.276 172 I HN -0.070 nan 8.210 nan 0.000 0.457 173 V N -0.926 119.009 119.914 0.035 0.000 3.083 173 V HA 0.222 4.342 4.120 0.000 0.000 0.306 173 V C 0.299 176.402 176.094 0.015 0.000 1.077 173 V CA -0.906 61.410 62.300 0.027 0.000 1.073 173 V CB 0.844 32.688 31.823 0.035 0.000 1.081 173 V HN 0.151 nan 8.190 nan 0.000 0.474 174 D N 1.602 122.006 120.400 0.006 0.000 2.571 174 D HA -0.082 4.558 4.640 0.000 0.000 0.231 174 D C 0.897 177.191 176.300 -0.010 0.000 1.133 174 D CA 0.570 54.568 54.000 -0.003 0.000 0.862 174 D CB 0.838 41.634 40.800 -0.006 0.000 1.179 174 D HN 0.782 nan 8.370 nan 0.000 0.474 175 K N 2.418 122.810 120.400 -0.012 0.000 2.283 175 K HA -0.073 4.247 4.320 0.000 0.000 0.202 175 K C 0.640 177.218 176.600 -0.036 0.000 1.048 175 K CA 0.496 56.771 56.287 -0.020 0.000 0.948 175 K CB 0.186 32.677 32.500 -0.015 0.000 0.742 175 K HN 0.383 nan 8.250 nan 0.000 0.458 176 N N 0.996 119.675 118.700 -0.034 0.000 2.322 176 N HA -0.006 4.734 4.740 0.000 0.000 0.216 176 N C -0.672 174.806 175.510 -0.053 0.000 1.144 176 N CA 0.258 53.281 53.050 -0.045 0.000 0.830 176 N CB 0.665 39.131 38.487 -0.034 0.000 1.034 176 N HN -0.041 nan 8.380 nan 0.000 0.484 177 T N 3.143 117.664 114.554 -0.054 0.000 2.829 177 T HA 0.139 4.490 4.350 0.000 0.000 0.293 177 T C -2.115 172.527 174.700 -0.097 0.000 0.970 177 T CA -0.629 61.436 62.100 -0.058 0.000 1.168 177 T CB 0.739 69.579 68.868 -0.046 0.000 0.911 177 T HN 0.097 nan 8.240 nan 0.000 0.535 178 P HA 0.145 nan 4.420 nan 0.000 0.272 178 P C 1.202 178.415 177.300 -0.146 0.000 1.223 178 P CA -0.494 62.543 63.100 -0.106 0.000 0.784 178 P CB 0.497 32.160 31.700 -0.061 0.000 0.923 179 M N 1.799 121.272 119.600 -0.211 0.000 2.089 179 M HA -0.221 4.260 4.480 0.000 0.000 0.257 179 M C 1.565 177.850 176.300 -0.025 0.000 1.071 179 M CA 2.023 57.151 55.300 -0.287 0.000 1.096 179 M CB -0.537 31.876 32.600 -0.312 0.000 1.330 179 M HN 0.265 nan 8.290 nan 0.000 0.403 180 L N 0.511 121.776 121.223 0.071 0.000 2.093 180 L HA -0.156 4.184 4.340 0.000 0.000 0.208 180 L C 1.798 178.760 176.870 0.153 0.000 1.085 180 L CA 1.915 56.861 54.840 0.177 0.000 0.755 180 L CB -0.450 41.661 42.059 0.086 0.000 0.904 180 L HN 0.274 nan 8.230 nan 0.000 0.435 181 E N -0.491 119.745 120.200 0.061 0.000 2.158 181 E HA -0.029 4.321 4.350 0.000 0.000 0.191 181 E C 2.235 178.872 176.600 0.061 0.000 0.982 181 E CA 1.050 57.483 56.400 0.055 0.000 0.823 181 E CB -0.462 29.249 29.700 0.017 0.000 0.766 181 E HN 0.556 nan 8.360 nan 0.000 0.468 182 A N 0.462 123.270 122.820 -0.020 0.000 1.883 182 A HA -0.202 4.118 4.320 0.000 0.000 0.217 182 A C 1.889 179.554 177.584 0.134 0.000 1.186 182 A CA 1.350 53.357 52.037 -0.051 0.000 0.624 182 A CB -0.912 17.840 19.000 -0.413 0.000 0.822 182 A HN 0.229 nan 8.150 nan 0.000 0.444 183 F N -0.385 119.647 119.950 0.137 0.000 2.126 183 F HA -0.149 4.379 4.527 0.001 0.000 0.299 183 F C 2.461 178.363 175.800 0.170 0.000 1.096 183 F CA 1.841 59.988 58.000 0.245 0.000 1.255 183 F CB -0.407 38.694 39.000 0.168 0.000 0.997 183 F HN 0.189 nan 8.300 nan 0.000 0.479 184 R N 0.105 120.780 120.500 0.292 0.000 2.115 184 R HA -0.169 4.171 4.340 0.000 0.000 0.230 184 R C 2.148 178.536 176.300 0.147 0.000 1.111 184 R CA 1.237 57.442 56.100 0.176 0.000 0.976 184 R CB -0.177 30.192 30.300 0.115 0.000 0.870 184 R HN 0.052 nan 8.270 nan 0.000 0.445 185 E N 0.432 120.727 120.200 0.158 0.000 2.150 185 E HA -0.084 4.266 4.350 0.000 0.000 0.193 185 E C 1.566 178.246 176.600 0.133 0.000 0.985 185 E CA 1.483 57.960 56.400 0.129 0.000 0.814 185 E CB -0.142 29.633 29.700 0.125 0.000 0.752 185 E HN 0.423 nan 8.360 nan 0.000 0.466 186 A N 0.937 123.874 122.820 0.195 0.000 1.898 186 A HA -0.162 4.158 4.320 0.000 0.000 0.216 186 A C 1.795 179.436 177.584 0.094 0.000 1.181 186 A CA 1.669 53.779 52.037 0.122 0.000 0.620 186 A CB -0.562 18.512 19.000 0.124 0.000 0.819 186 A HN 0.219 nan 8.150 nan 0.000 0.442 187 D N 0.225 120.700 120.400 0.124 0.000 2.133 187 D HA -0.178 4.463 4.640 0.000 0.000 0.195 187 D C 1.548 177.878 176.300 0.050 0.000 0.997 187 D CA 1.722 55.770 54.000 0.080 0.000 0.840 187 D CB -0.594 40.252 40.800 0.078 0.000 0.947 187 D HN 0.628 nan 8.370 nan 0.000 0.452 188 N N -0.367 118.365 118.700 0.054 0.000 2.354 188 N HA -0.059 4.681 4.740 0.000 0.000 0.179 188 N C 1.853 177.379 175.510 0.027 0.000 1.021 188 N CA 0.163 53.234 53.050 0.035 0.000 0.887 188 N CB 0.344 38.854 38.487 0.038 0.000 0.974 188 N HN -0.053 nan 8.380 nan 0.000 0.437 189 V N 1.117 121.049 119.914 0.030 0.000 2.307 189 V HA -0.169 3.951 4.120 0.000 0.000 0.245 189 V C 2.148 178.249 176.094 0.011 0.000 1.045 189 V CA 1.266 63.576 62.300 0.017 0.000 1.024 189 V CB -0.484 31.345 31.823 0.009 0.000 0.651 189 V HN 0.328 nan 8.190 nan 0.000 0.449 190 L N -0.144 121.088 121.223 0.014 0.000 2.013 190 L HA -0.257 4.083 4.340 0.000 0.000 0.212 190 L C 2.786 179.656 176.870 0.001 0.000 1.073 190 L CA 2.192 57.040 54.840 0.013 0.000 0.753 190 L CB -0.680 41.392 42.059 0.022 0.000 0.890 190 L HN 0.320 nan 8.230 nan 0.000 0.432 191 R N 0.036 120.535 120.500 -0.000 0.000 2.103 191 R HA -0.277 4.064 4.340 0.000 0.000 0.242 191 R C 2.295 178.580 176.300 -0.026 0.000 1.142 191 R CA 2.121 58.212 56.100 -0.015 0.000 0.960 191 R CB -0.164 30.133 30.300 -0.006 0.000 0.858 191 R HN 0.252 nan 8.270 nan 0.000 0.439 192 Q N -0.207 119.588 119.800 -0.009 0.000 2.172 192 Q HA -0.000 4.340 4.340 0.000 0.000 0.200 192 Q C 1.794 177.791 176.000 -0.006 0.000 0.964 192 Q CA 1.808 57.608 55.803 -0.005 0.000 0.855 192 Q CB -0.446 28.297 28.738 0.008 0.000 0.918 192 Q HN 0.482 nan 8.270 nan 0.000 0.444 193 G N -0.512 108.288 108.800 -0.001 0.000 2.402 193 G HA2 -0.171 3.790 3.960 0.000 0.000 0.216 193 G HA3 -0.171 3.790 3.960 0.000 0.000 0.216 193 G C 1.382 176.277 174.900 -0.009 0.000 1.162 193 G CA 1.009 46.120 45.100 0.018 0.000 0.777 193 G HN 0.290 nan 8.290 nan 0.000 0.539 194 V N 0.615 120.466 119.914 -0.105 0.000 2.270 194 V HA -0.211 3.910 4.120 0.000 0.000 0.245 194 V C 2.733 178.609 176.094 -0.363 0.000 1.043 194 V CA 2.285 64.349 62.300 -0.394 0.000 1.014 194 V CB -0.603 30.933 31.823 -0.478 0.000 0.645 194 V HN 0.520 nan 8.190 nan 0.000 0.447 195 Q N 0.281 119.969 119.800 -0.187 0.000 2.230 195 Q HA -0.094 4.246 4.340 0.000 0.000 0.202 195 Q C 2.174 178.150 176.000 -0.041 0.000 0.963 195 Q CA 1.578 57.316 55.803 -0.109 0.000 0.866 195 Q CB -0.409 28.298 28.738 -0.052 0.000 0.931 195 Q HN 0.635 nan 8.270 nan 0.000 0.452 196 G N 1.035 109.826 108.800 -0.016 0.000 2.442 196 G HA2 -0.224 3.737 3.960 0.000 0.000 0.219 196 G HA3 -0.224 3.737 3.960 0.000 0.000 0.219 196 G C 1.309 176.239 174.900 0.051 0.000 1.141 196 G CA 1.026 46.141 45.100 0.024 0.000 0.763 196 G HN 0.381 nan 8.290 nan 0.000 0.554 197 I N 1.134 121.748 120.570 0.073 0.000 2.385 197 I HA -0.084 4.086 4.170 0.000 0.000 0.244 197 I C 3.173 179.380 176.117 0.151 0.000 1.089 197 I CA 1.195 62.585 61.300 0.149 0.000 1.410 197 I CB -0.351 37.831 38.000 0.304 0.000 1.117 197 I HN 0.292 nan 8.210 nan 0.000 0.429 198 S N 0.607 116.374 115.700 0.112 0.000 2.359 198 S HA -0.247 4.223 4.470 0.000 0.000 0.224 198 S C 1.729 176.370 174.600 0.069 0.000 1.035 198 S CA 1.640 59.907 58.200 0.110 0.000 1.018 198 S CB -0.627 62.550 63.200 -0.038 0.000 0.876 198 S HN 0.328 nan 8.310 nan 0.000 0.448 199 D N 1.714 122.133 120.400 0.031 0.000 2.182 199 D HA -0.017 4.623 4.640 0.000 0.000 0.201 199 D C 1.884 178.208 176.300 0.040 0.000 0.986 199 D CA 0.944 54.962 54.000 0.030 0.000 0.847 199 D CB -0.360 40.453 40.800 0.021 0.000 0.942 199 D HN 0.435 nan 8.370 nan 0.000 0.467 200 L N 0.003 121.256 121.223 0.051 0.000 2.217 200 L HA -0.037 4.303 4.340 0.000 0.000 0.211 200 L C 2.210 179.107 176.870 0.045 0.000 1.107 200 L CA 0.604 55.469 54.840 0.041 0.000 0.783 200 L CB -0.145 41.938 42.059 0.039 0.000 0.919 200 L HN 0.042 nan 8.230 nan 0.000 0.442 201 I N -0.739 119.875 120.570 0.075 0.000 2.852 201 I HA -0.028 4.143 4.170 0.000 0.000 0.264 201 I C 1.986 178.146 176.117 0.070 0.000 1.179 201 I CA 0.744 62.100 61.300 0.093 0.000 1.480 201 I CB -0.041 38.057 38.000 0.164 0.000 1.111 201 I HN 0.118 nan 8.210 nan 0.000 0.441 202 A N -0.404 122.450 122.820 0.058 0.000 2.551 202 A HA 0.327 4.647 4.320 0.000 0.000 0.252 202 A C 0.511 178.110 177.584 0.024 0.000 1.199 202 A CA 0.066 52.127 52.037 0.039 0.000 0.972 202 A CB 0.296 19.321 19.000 0.042 0.000 1.153 202 A HN 0.167 nan 8.150 nan 0.000 0.559 203 T N 2.591 117.159 114.554 0.025 0.000 2.840 203 T HA 0.514 4.864 4.350 0.000 0.000 0.287 203 T C -3.112 171.598 174.700 0.016 0.000 0.991 203 T CA -1.203 60.909 62.100 0.019 0.000 0.964 203 T CB 1.853 70.733 68.868 0.020 0.000 0.954 203 T HN -0.038 nan 8.240 nan 0.000 0.438 204 P HA 0.434 nan 4.420 nan 0.000 0.268 204 P C 0.228 177.535 177.300 0.011 0.000 1.204 204 P CA 0.225 63.331 63.100 0.010 0.000 0.768 204 P CB 0.847 32.551 31.700 0.008 0.000 0.842 205 G N 1.168 109.974 108.800 0.009 0.000 2.933 205 G HA2 0.261 4.221 3.960 0.000 0.000 0.203 205 G HA3 0.261 4.221 3.960 0.000 0.000 0.203 205 G C 0.266 175.171 174.900 0.008 0.000 1.170 205 G CA -0.545 44.562 45.100 0.012 0.000 0.880 205 G HN 0.352 nan 8.290 nan 0.000 0.573 206 L N -0.304 120.926 121.223 0.011 0.000 2.202 206 L HA 0.455 4.796 4.340 0.000 0.000 0.205 206 L C 0.334 177.201 176.870 -0.004 0.000 1.083 206 L CA 1.050 55.895 54.840 0.008 0.000 0.790 206 L CB -0.045 42.025 42.059 0.019 0.000 0.942 206 L HN 0.126 nan 8.230 nan 0.000 0.452 207 I N 0.159 120.725 120.570 -0.007 0.000 2.529 207 I HA 0.219 4.389 4.170 0.000 0.000 0.284 207 I C -0.983 175.107 176.117 -0.045 0.000 1.088 207 I CA -0.393 60.882 61.300 -0.042 0.000 1.062 207 I CB 1.747 39.709 38.000 -0.064 0.000 1.218 207 I HN 0.071 nan 8.210 nan 0.000 0.442 208 N N 6.155 124.826 118.700 -0.048 0.000 2.485 208 N HA 0.680 5.420 4.740 0.000 0.000 0.280 208 N C -0.891 174.581 175.510 -0.062 0.000 1.205 208 N CA -0.551 52.477 53.050 -0.036 0.000 0.959 208 N CB 2.387 40.867 38.487 -0.013 0.000 1.206 208 N HN 0.349 nan 8.380 nan 0.000 0.545 209 L N 0.571 121.771 121.223 -0.039 0.000 2.342 209 L HA 0.364 4.704 4.340 0.000 0.000 0.271 209 L C -0.229 176.638 176.870 -0.005 0.000 1.008 209 L CA -1.017 53.794 54.840 -0.048 0.000 0.818 209 L CB 1.548 43.578 42.059 -0.048 0.000 1.296 209 L HN 0.275 nan 8.230 nan 0.000 0.427 210 D N 0.789 121.184 120.400 -0.008 0.000 2.372 210 D HA -0.008 4.632 4.640 0.000 0.000 0.243 210 D C 0.703 177.039 176.300 0.060 0.000 1.121 210 D CA -0.076 53.947 54.000 0.038 0.000 0.898 210 D CB 1.200 42.014 40.800 0.023 0.000 1.202 210 D HN 0.380 nan 8.370 nan 0.000 0.428 211 F N 2.373 122.313 119.950 -0.018 0.000 2.115 211 F HA -0.309 4.218 4.527 0.001 0.000 0.300 211 F C 2.075 177.862 175.800 -0.022 0.000 1.092 211 F CA 2.116 60.106 58.000 -0.016 0.000 1.245 211 F CB -0.091 38.900 39.000 -0.016 0.000 0.995 211 F HN 0.432 nan 8.300 nan 0.000 0.481 212 A N -0.084 122.708 122.820 -0.047 0.000 1.972 212 A HA -0.187 4.134 4.320 0.000 0.000 0.219 212 A C 1.965 179.443 177.584 -0.176 0.000 1.169 212 A CA 1.873 53.831 52.037 -0.130 0.000 0.635 212 A CB -0.902 18.095 19.000 -0.004 0.000 0.810 212 A HN 0.494 nan 8.150 nan 0.000 0.446 213 D N -0.118 120.204 120.400 -0.130 0.000 2.097 213 D HA -0.104 4.536 4.640 0.000 0.000 0.195 213 D C 2.076 178.285 176.300 -0.152 0.000 0.989 213 D CA 1.483 55.413 54.000 -0.116 0.000 0.827 213 D CB -0.629 40.117 40.800 -0.090 0.000 0.966 213 D HN 0.232 nan 8.370 nan 0.000 0.456 214 V N 1.219 121.015 119.914 -0.197 0.000 2.343 214 V HA -0.233 3.887 4.120 0.000 0.000 0.247 214 V C 2.509 178.435 176.094 -0.280 0.000 1.051 214 V CA 1.604 63.783 62.300 -0.202 0.000 1.036 214 V CB -0.457 31.262 31.823 -0.174 0.000 0.654 214 V HN 0.178 nan 8.190 nan 0.000 0.451 215 K N -0.118 119.999 120.400 -0.472 0.000 2.063 215 K HA -0.218 4.102 4.320 0.000 0.000 0.208 215 K C 2.127 178.593 176.600 -0.222 0.000 1.048 215 K CA 2.077 58.106 56.287 -0.429 0.000 0.928 215 K CB -0.355 31.792 32.500 -0.587 0.000 0.713 215 K HN 0.496 nan 8.250 nan 0.000 0.442 216 T N 1.527 115.974 114.554 -0.177 0.000 2.759 216 T HA -0.132 4.218 4.350 0.000 0.000 0.269 216 T C 1.641 176.287 174.700 -0.090 0.000 1.042 216 T CA 1.165 63.200 62.100 -0.109 0.000 1.140 216 T CB -0.066 68.750 68.868 -0.087 0.000 0.864 216 T HN 0.138 nan 8.240 nan 0.000 0.455 217 I N 0.634 121.147 120.570 -0.095 0.000 2.617 217 I HA 0.092 4.262 4.170 0.000 0.000 0.256 217 I C 1.971 178.051 176.117 -0.061 0.000 1.167 217 I CA 1.007 62.266 61.300 -0.068 0.000 1.469 217 I CB -0.686 37.282 38.000 -0.053 0.000 1.098 217 I HN 0.292 nan 8.210 nan 0.000 0.436 218 M N -1.502 118.047 119.600 -0.085 0.000 2.571 218 M HA 0.138 4.618 4.480 0.000 0.000 0.259 218 M C 1.094 177.353 176.300 -0.067 0.000 1.205 218 M CA 0.210 55.467 55.300 -0.072 0.000 1.138 218 M CB -0.372 32.168 32.600 -0.101 0.000 1.329 218 M HN 0.002 nan 8.290 nan 0.000 0.503 219 S N 2.724 118.375 115.700 -0.081 0.000 2.516 219 S HA 0.070 4.540 4.470 0.000 0.000 0.282 219 S C 0.678 175.254 174.600 -0.041 0.000 1.286 219 S CA -0.057 58.105 58.200 -0.064 0.000 1.066 219 S CB -0.154 63.005 63.200 -0.070 0.000 0.884 219 S HN 0.463 nan 8.310 nan 0.000 0.491 220 N N 3.214 121.896 118.700 -0.030 0.000 2.698 220 N HA -0.141 4.600 4.740 0.000 0.000 0.258 220 N C 0.183 175.685 175.510 -0.013 0.000 0.978 220 N CA 0.650 53.689 53.050 -0.018 0.000 0.777 220 N CB -0.275 38.202 38.487 -0.016 0.000 0.907 220 N HN 0.641 nan 8.380 nan 0.000 0.543 221 K N -0.644 119.750 120.400 -0.010 0.000 2.367 221 K HA 0.143 4.463 4.320 0.000 0.000 0.195 221 K C 1.599 178.214 176.600 0.024 0.000 1.060 221 K CA 0.813 57.101 56.287 0.001 0.000 1.022 221 K CB 0.653 33.150 32.500 -0.005 0.000 0.894 221 K HN 0.480 nan 8.250 nan 0.000 0.540 222 G N 1.460 110.274 108.800 0.024 0.000 2.509 222 G HA2 -0.270 3.690 3.960 0.000 0.000 0.256 222 G HA3 -0.270 3.690 3.960 0.000 0.000 0.256 222 G C -0.234 174.702 174.900 0.059 0.000 1.152 222 G CA -0.042 45.080 45.100 0.036 0.000 0.951 222 G HN 0.198 nan 8.290 nan 0.000 0.559 223 S N 1.031 116.780 115.700 0.082 0.000 2.549 223 S HA 0.588 5.058 4.470 0.000 0.000 0.283 223 S C 0.584 175.293 174.600 0.183 0.000 1.320 223 S CA 0.777 59.030 58.200 0.088 0.000 1.058 223 S CB 0.921 64.152 63.200 0.051 0.000 0.882 223 S HN 1.900 nan 8.310 nan 0.000 0.498 224 A N 3.106 125.997 122.820 0.119 0.000 2.594 224 A HA 0.855 5.176 4.320 0.000 0.000 0.291 224 A C -1.396 176.228 177.584 0.068 0.000 1.105 224 A CA -0.722 51.430 52.037 0.192 0.000 0.694 224 A CB 1.092 20.180 19.000 0.148 0.000 1.291 224 A HN 0.698 nan 8.150 nan 0.000 0.410 225 L N 0.528 121.828 121.223 0.129 0.000 2.350 225 L HA 0.728 5.068 4.340 0.000 0.000 0.260 225 L C -0.556 176.363 176.870 0.081 0.000 1.015 225 L CA -0.515 54.347 54.840 0.037 0.000 0.821 225 L CB 2.417 44.449 42.059 -0.045 0.000 1.370 225 L HN 0.862 nan 8.230 nan 0.000 0.416 226 M N 0.471 120.096 119.600 0.041 0.000 2.393 226 M HA 0.699 5.179 4.480 0.000 0.000 0.299 226 M C -0.967 175.352 176.300 0.031 0.000 1.103 226 M CA -0.340 54.987 55.300 0.045 0.000 0.910 226 M CB 2.346 34.968 32.600 0.036 0.000 1.659 226 M HN 0.633 nan 8.290 nan 0.000 0.445 227 G N 4.679 113.501 108.800 0.038 0.000 2.542 227 G HA2 0.762 4.722 3.960 0.000 0.000 0.311 227 G HA3 0.762 4.722 3.960 0.000 0.000 0.311 227 G C -1.615 173.301 174.900 0.026 0.000 1.298 227 G CA -0.602 44.515 45.100 0.028 0.000 0.973 227 G HN 0.741 nan 8.290 nan 0.000 0.487 228 I N 1.000 121.582 120.570 0.020 0.000 2.498 228 I HA 0.604 4.775 4.170 0.000 0.000 0.290 228 I C 0.354 176.482 176.117 0.017 0.000 1.032 228 I CA -0.776 60.536 61.300 0.020 0.000 1.073 228 I CB 2.638 40.649 38.000 0.019 0.000 1.251 228 I HN 0.598 nan 8.210 nan 0.000 0.426 229 G N 6.970 115.780 108.800 0.017 0.000 2.590 229 G HA2 0.795 4.755 3.960 0.000 0.000 0.310 229 G HA3 0.795 4.755 3.960 0.000 0.000 0.310 229 G C -1.054 173.855 174.900 0.015 0.000 1.347 229 G CA -0.371 44.738 45.100 0.014 0.000 0.963 229 G HN 0.447 nan 8.290 nan 0.000 0.494 230 I N 1.241 121.819 120.570 0.014 0.000 2.498 230 I HA 0.731 4.901 4.170 0.000 0.000 0.290 230 I C 0.040 176.164 176.117 0.012 0.000 1.032 230 I CA -0.902 60.406 61.300 0.014 0.000 1.073 230 I CB 2.242 40.251 38.000 0.014 0.000 1.251 230 I HN 0.651 nan 8.210 nan 0.000 0.426 231 A N 3.513 126.340 122.820 0.012 0.000 2.606 231 A HA 0.816 5.136 4.320 0.000 0.000 0.293 231 A C -0.944 176.646 177.584 0.011 0.000 1.082 231 A CA -0.539 51.504 52.037 0.010 0.000 0.685 231 A CB 2.282 21.287 19.000 0.009 0.000 1.284 231 A HN 0.555 nan 8.150 nan 0.000 0.408 232 T N -0.335 114.225 114.554 0.010 0.000 2.924 232 T HA 0.659 5.009 4.350 0.000 0.000 0.291 232 T C 0.878 175.584 174.700 0.009 0.000 1.045 232 T CA 1.395 63.501 62.100 0.010 0.000 1.015 232 T CB 1.004 69.877 68.868 0.009 0.000 1.103 232 T HN 2.669 nan 8.240 nan 0.000 0.496 233 G N 3.170 111.976 108.800 0.010 0.000 2.583 233 G HA2 -0.187 3.773 3.960 0.000 0.000 0.292 233 G HA3 -0.187 3.773 3.960 0.000 0.000 0.292 233 G C -0.377 174.528 174.900 0.009 0.000 1.203 233 G CA 0.092 45.197 45.100 0.009 0.000 0.987 233 G HN 0.803 nan 8.290 nan 0.000 0.554 234 E N 2.026 122.230 120.200 0.007 0.000 2.373 234 E HA 0.195 4.545 4.350 0.000 0.000 0.267 234 E C 1.144 177.748 176.600 0.006 0.000 1.032 234 E CA 0.135 56.539 56.400 0.006 0.000 0.889 234 E CB 0.394 30.096 29.700 0.004 0.000 0.984 234 E HN 0.615 nan 8.360 nan 0.000 0.425 235 N N 1.293 119.997 118.700 0.006 0.000 2.713 235 N HA -0.280 4.461 4.740 0.000 0.000 0.251 235 N C 1.193 176.707 175.510 0.007 0.000 1.117 235 N CA 0.949 54.002 53.050 0.006 0.000 0.770 235 N CB -0.349 38.140 38.487 0.004 0.000 1.137 235 N HN 0.559 nan 8.380 nan 0.000 0.566 236 R N -0.216 120.290 120.500 0.010 0.000 2.120 236 R HA -0.025 4.315 4.340 0.000 0.000 0.234 236 R C 2.052 178.358 176.300 0.010 0.000 1.123 236 R CA 1.621 57.727 56.100 0.010 0.000 0.975 236 R CB -0.342 29.965 30.300 0.013 0.000 0.866 236 R HN 0.205 nan 8.270 nan 0.000 0.446 237 A N 1.770 124.596 122.820 0.011 0.000 1.872 237 A HA 0.079 4.399 4.320 0.000 0.000 0.214 237 A C 2.570 180.154 177.584 0.000 0.000 1.187 237 A CA 1.361 53.403 52.037 0.008 0.000 0.614 237 A CB -0.741 18.267 19.000 0.014 0.000 0.826 237 A HN 0.506 nan 8.150 nan 0.000 0.442 238 A N -0.261 122.560 122.820 0.001 0.000 1.908 238 A HA -0.189 4.131 4.320 0.000 0.000 0.218 238 A C 1.957 179.539 177.584 -0.003 0.000 1.181 238 A CA 1.806 53.841 52.037 -0.004 0.000 0.627 238 A CB -0.483 18.516 19.000 -0.002 0.000 0.818 238 A HN 0.647 nan 8.150 nan 0.000 0.445 239 E N -0.536 119.665 120.200 0.001 0.000 2.033 239 E HA 0.012 4.362 4.350 0.000 0.000 0.189 239 E C 2.406 179.008 176.600 0.004 0.000 0.979 239 E CA 0.713 57.115 56.400 0.002 0.000 0.802 239 E CB -0.296 29.407 29.700 0.004 0.000 0.763 239 E HN 0.569 nan 8.360 nan 0.000 0.449 240 A N 1.637 124.460 122.820 0.005 0.000 1.927 240 A HA -0.254 4.066 4.320 0.000 0.000 0.220 240 A C 2.367 179.954 177.584 0.004 0.000 1.185 240 A CA 2.076 54.117 52.037 0.007 0.000 0.639 240 A CB -0.758 18.247 19.000 0.009 0.000 0.820 240 A HN 0.315 nan 8.150 nan 0.000 0.451 241 A N -0.561 122.257 122.820 -0.002 0.000 1.873 241 A HA -0.125 4.196 4.320 0.000 0.000 0.215 241 A C 2.119 179.700 177.584 -0.005 0.000 1.186 241 A CA 1.763 53.795 52.037 -0.008 0.000 0.616 241 A CB -0.394 18.593 19.000 -0.022 0.000 0.823 241 A HN 0.545 nan 8.150 nan 0.000 0.442 242 K N -0.262 120.136 120.400 -0.003 0.000 2.148 242 K HA -0.073 4.247 4.320 0.000 0.000 0.204 242 K C 1.981 178.584 176.600 0.004 0.000 1.050 242 K CA 1.434 57.721 56.287 -0.001 0.000 0.942 242 K CB -0.103 32.397 32.500 -0.001 0.000 0.724 242 K HN 0.383 nan 8.250 nan 0.000 0.446 243 K N 0.312 120.715 120.400 0.005 0.000 2.155 243 K HA -0.042 4.279 4.320 0.000 0.000 0.203 243 K C 2.056 178.662 176.600 0.011 0.000 1.052 243 K CA 0.992 57.284 56.287 0.008 0.000 0.948 243 K CB 0.037 32.542 32.500 0.009 0.000 0.728 243 K HN 0.111 nan 8.250 nan 0.000 0.448 244 A N 1.771 124.598 122.820 0.011 0.000 1.872 244 A HA -0.092 4.228 4.320 0.000 0.000 0.214 244 A C 2.087 179.683 177.584 0.020 0.000 1.187 244 A CA 1.179 53.226 52.037 0.016 0.000 0.614 244 A CB -0.618 18.391 19.000 0.016 0.000 0.826 244 A HN 0.433 nan 8.150 nan 0.000 0.442 245 I N -1.843 118.737 120.570 0.016 0.000 3.111 245 I HA 0.003 4.173 4.170 0.000 0.000 0.272 245 I C 1.356 177.486 176.117 0.022 0.000 1.268 245 I CA 1.524 62.837 61.300 0.021 0.000 1.467 245 I CB -0.024 37.983 38.000 0.013 0.000 1.087 245 I HN 0.286 nan 8.210 nan 0.000 0.467 246 S N -0.332 115.378 115.700 0.016 0.000 2.749 246 S HA 0.210 4.680 4.470 0.000 0.000 0.246 246 S C 0.634 175.241 174.600 0.012 0.000 1.023 246 S CA -0.444 57.764 58.200 0.014 0.000 1.012 246 S CB -0.314 62.893 63.200 0.010 0.000 0.942 246 S HN 0.381 nan 8.310 nan 0.000 0.531 247 S N 2.973 118.681 115.700 0.013 0.000 2.552 247 S HA 0.229 4.699 4.470 0.000 0.000 0.289 247 S C -1.446 173.157 174.600 0.005 0.000 1.304 247 S CA -0.886 57.320 58.200 0.010 0.000 1.063 247 S CB 0.549 63.757 63.200 0.012 0.000 0.848 247 S HN 0.178 nan 8.310 nan 0.000 0.499 248 P HA -0.084 nan 4.420 nan 0.000 0.220 248 P C 1.103 178.395 177.300 -0.013 0.000 1.144 248 P CA 1.016 64.114 63.100 -0.003 0.000 0.800 248 P CB 0.014 31.715 31.700 0.001 0.000 0.772 249 L N -2.019 119.197 121.223 -0.012 0.000 2.362 249 L HA -0.067 4.273 4.340 0.000 0.000 0.219 249 L C 1.093 177.945 176.870 -0.030 0.000 1.134 249 L CA 0.289 55.116 54.840 -0.023 0.000 0.807 249 L CB -0.639 41.412 42.059 -0.013 0.000 0.927 249 L HN 0.008 nan 8.230 nan 0.000 0.447 250 L N 0.588 121.798 121.223 -0.020 0.000 2.361 250 L HA 0.025 4.366 4.340 0.000 0.000 0.278 250 L C 1.341 178.176 176.870 -0.057 0.000 1.113 250 L CA 0.049 54.872 54.840 -0.028 0.000 0.849 250 L CB 0.852 42.914 42.059 0.004 0.000 1.155 250 L HN 0.122 nan 8.230 nan 0.000 0.452 251 E N 2.582 122.718 120.200 -0.106 0.000 2.358 251 E HA 0.086 4.436 4.350 0.000 0.000 0.195 251 E C 0.282 176.802 176.600 -0.134 0.000 1.010 251 E CA 0.364 56.689 56.400 -0.125 0.000 0.856 251 E CB 0.411 30.014 29.700 -0.161 0.000 0.795 251 E HN 0.724 nan 8.360 nan 0.000 0.504 252 A N 0.439 123.168 122.820 -0.152 0.000 2.602 252 A HA 0.693 5.014 4.320 0.000 0.000 0.290 252 A C -1.192 176.419 177.584 0.046 0.000 1.114 252 A CA -0.458 51.530 52.037 -0.082 0.000 0.683 252 A CB 1.120 20.013 19.000 -0.179 0.000 1.281 252 A HN 0.081 nan 8.150 nan 0.000 0.416 253 A N 0.268 123.156 122.820 0.114 0.000 2.407 253 A HA 0.472 4.792 4.320 0.000 0.000 0.248 253 A C 1.178 178.914 177.584 0.252 0.000 1.082 253 A CA 0.212 52.332 52.037 0.139 0.000 0.785 253 A CB -0.409 18.645 19.000 0.090 0.000 1.020 253 A HN 1.705 nan 8.150 nan 0.000 0.489 254 I N -0.507 120.169 120.570 0.177 0.000 2.830 254 I HA -0.090 4.081 4.170 0.000 0.000 0.263 254 I C 1.218 177.332 176.117 -0.006 0.000 1.230 254 I CA 1.602 62.987 61.300 0.141 0.000 1.480 254 I CB -0.506 37.545 38.000 0.085 0.000 1.095 254 I HN 0.649 nan 8.210 nan 0.000 0.455 255 D N 1.931 122.339 120.400 0.015 0.000 2.310 255 D HA -0.118 4.522 4.640 0.000 0.000 0.212 255 D C 2.030 178.287 176.300 -0.073 0.000 0.965 255 D CA 1.117 55.098 54.000 -0.031 0.000 0.879 255 D CB -0.885 39.912 40.800 -0.005 0.000 0.921 255 D HN 0.422 nan 8.370 nan 0.000 0.510 256 G N -0.320 108.447 108.800 -0.054 0.000 2.776 256 G HA2 0.216 4.176 3.960 0.000 0.000 0.209 256 G HA3 0.216 4.176 3.960 0.000 0.000 0.209 256 G C 0.609 175.159 174.900 -0.583 0.000 1.145 256 G CA 0.283 45.302 45.100 -0.135 0.000 0.791 256 G HN 0.578 nan 8.290 nan 0.000 0.530 257 A N -0.340 122.039 122.820 -0.735 0.000 2.310 257 A HA 0.548 4.868 4.320 0.000 0.000 0.299 257 A C 1.082 178.449 177.584 -0.362 0.000 1.147 257 A CA -0.416 51.136 52.037 -0.807 0.000 0.818 257 A CB 0.831 19.414 19.000 -0.696 0.000 1.096 257 A HN 0.294 nan 8.150 nan 0.000 0.495 258 Q N 1.247 120.881 119.800 -0.278 0.000 2.172 258 Q HA 0.055 4.395 4.340 0.000 0.000 0.200 258 Q C 0.923 176.853 176.000 -0.117 0.000 0.964 258 Q CA 1.142 56.854 55.803 -0.151 0.000 0.855 258 Q CB 0.118 28.791 28.738 -0.108 0.000 0.918 258 Q HN 0.844 nan 8.270 nan 0.000 0.444 259 G N -0.491 108.235 108.800 -0.123 0.000 2.563 259 G HA2 0.550 4.510 3.960 0.000 0.000 0.302 259 G HA3 0.550 4.510 3.960 0.000 0.000 0.302 259 G C -1.552 173.310 174.900 -0.063 0.000 1.301 259 G CA -0.368 44.688 45.100 -0.074 0.000 0.965 259 G HN -0.040 nan 8.290 nan 0.000 0.480 260 V N 1.371 121.271 119.914 -0.024 0.000 2.760 260 V HA 0.568 4.689 4.120 0.000 0.000 0.309 260 V C -0.608 175.510 176.094 0.040 0.000 1.077 260 V CA -0.738 61.566 62.300 0.007 0.000 0.910 260 V CB 1.808 33.634 31.823 0.004 0.000 1.008 260 V HN 0.783 nan 8.190 nan 0.000 0.424 261 L N 5.333 126.588 121.223 0.054 0.000 2.333 261 L HA 0.749 5.089 4.340 0.000 0.000 0.280 261 L C -0.640 176.284 176.870 0.091 0.000 1.004 261 L CA -0.343 54.543 54.840 0.076 0.000 0.820 261 L CB 1.442 43.537 42.059 0.061 0.000 1.247 261 L HN 0.804 nan 8.230 nan 0.000 0.416 262 M N 5.608 125.287 119.600 0.132 0.000 2.243 262 M HA 0.385 4.866 4.480 0.000 0.000 0.324 262 M C -1.523 174.863 176.300 0.142 0.000 1.031 262 M CA -0.485 54.887 55.300 0.120 0.000 0.949 262 M CB 1.409 34.067 32.600 0.097 0.000 1.615 262 M HN 0.644 nan 8.290 nan 0.000 0.430 263 N N 5.800 124.558 118.700 0.097 0.000 2.392 263 N HA 0.433 5.173 4.740 0.000 0.000 0.283 263 N C -1.969 173.584 175.510 0.071 0.000 1.003 263 N CA -0.348 52.754 53.050 0.087 0.000 0.892 263 N CB 1.646 40.172 38.487 0.065 0.000 1.193 263 N HN 0.922 nan 8.380 nan 0.000 0.487 264 I N 2.635 123.251 120.570 0.076 0.000 2.382 264 I HA 0.351 4.521 4.170 0.000 0.000 0.286 264 I C -0.864 175.282 176.117 0.049 0.000 1.002 264 I CA -0.248 61.085 61.300 0.055 0.000 1.135 264 I CB 1.181 39.212 38.000 0.051 0.000 1.288 264 I HN 0.342 nan 8.210 nan 0.000 0.448 265 T N 5.762 120.339 114.554 0.038 0.000 2.807 265 T HA 0.776 5.126 4.350 0.000 0.000 0.279 265 T C -0.072 174.645 174.700 0.028 0.000 0.993 265 T CA -0.571 61.549 62.100 0.033 0.000 0.970 265 T CB 1.622 70.507 68.868 0.029 0.000 0.950 265 T HN 0.824 nan 8.240 nan 0.000 0.441 266 G N 0.872 109.688 108.800 0.027 0.000 2.727 266 G HA2 0.713 4.673 3.960 0.000 0.000 0.289 266 G HA3 0.713 4.673 3.960 0.000 0.000 0.289 266 G C -0.060 174.854 174.900 0.023 0.000 1.418 266 G CA -0.487 44.628 45.100 0.025 0.000 0.818 266 G HN 0.877 nan 8.290 nan 0.000 0.486 267 G N -1.524 107.289 108.800 0.021 0.000 2.535 267 G HA2 0.410 4.370 3.960 0.000 0.000 0.282 267 G HA3 0.410 4.370 3.960 0.000 0.000 0.282 267 G C 1.443 176.355 174.900 0.021 0.000 1.350 267 G CA 0.924 46.035 45.100 0.019 0.000 1.039 267 G HN 1.277 nan 8.290 nan 0.000 0.509 268 T N -1.806 112.759 114.554 0.020 0.000 3.025 268 T HA -0.161 4.190 4.350 0.000 0.000 0.270 268 T C 1.471 176.185 174.700 0.024 0.000 1.126 268 T CA 1.505 63.618 62.100 0.021 0.000 1.105 268 T CB -0.353 68.526 68.868 0.018 0.000 0.884 268 T HN 0.540 nan 8.240 nan 0.000 0.522 269 N N 0.282 118.996 118.700 0.024 0.000 2.322 269 N HA 0.173 4.913 4.740 0.000 0.000 0.194 269 N C 0.113 175.642 175.510 0.033 0.000 1.126 269 N CA -0.423 52.644 53.050 0.027 0.000 0.845 269 N CB -0.422 38.079 38.487 0.023 0.000 0.976 269 N HN 0.366 nan 8.380 nan 0.000 0.475 270 L N 1.686 122.929 121.223 0.033 0.000 2.410 270 L HA 0.304 4.645 4.340 0.000 0.000 0.273 270 L C 0.224 177.122 176.870 0.046 0.000 1.152 270 L CA -0.250 54.613 54.840 0.038 0.000 0.855 270 L CB 0.462 42.542 42.059 0.035 0.000 1.129 270 L HN 0.348 nan 8.230 nan 0.000 0.463 271 S N 4.347 120.083 115.700 0.060 0.000 2.621 271 S HA 0.466 4.936 4.470 0.000 0.000 0.302 271 S C 1.015 175.655 174.600 0.066 0.000 1.093 271 S CA -0.856 57.392 58.200 0.080 0.000 1.017 271 S CB 1.132 64.406 63.200 0.123 0.000 1.077 271 S HN 0.682 nan 8.310 nan 0.000 0.517 272 L N 0.419 121.664 121.223 0.037 0.000 2.083 272 L HA -0.060 4.281 4.340 0.000 0.000 0.209 272 L C 1.913 178.718 176.870 -0.107 0.000 1.083 272 L CA 1.381 56.184 54.840 -0.062 0.000 0.752 272 L CB -0.551 41.397 42.059 -0.184 0.000 0.899 272 L HN 0.779 nan 8.230 nan 0.000 0.433 273 Y N -0.012 120.304 120.300 0.027 0.000 2.263 273 Y HA -0.189 4.361 4.550 0.000 0.000 0.292 273 Y C 2.547 178.451 175.900 0.006 0.000 1.130 273 Y CA 0.986 59.096 58.100 0.016 0.000 1.179 273 Y CB -0.246 38.221 38.460 0.011 0.000 0.998 273 Y HN 0.182 nan 8.280 nan 0.000 0.532 274 E N -0.239 120.045 120.200 0.139 0.000 2.085 274 E HA -0.188 4.162 4.350 0.000 0.000 0.194 274 E C 2.236 178.854 176.600 0.030 0.000 0.994 274 E CA 1.715 58.157 56.400 0.070 0.000 0.801 274 E CB -0.302 29.433 29.700 0.060 0.000 0.743 274 E HN 0.256 nan 8.360 nan 0.000 0.453 275 V N 1.111 121.042 119.914 0.029 0.000 2.343 275 V HA -0.275 3.845 4.120 0.000 0.000 0.247 275 V C 2.417 178.478 176.094 -0.055 0.000 1.051 275 V CA 1.994 64.305 62.300 0.019 0.000 1.036 275 V CB -0.498 31.372 31.823 0.079 0.000 0.654 275 V HN 0.195 nan 8.190 nan 0.000 0.451 276 Q N 0.841 120.614 119.800 -0.047 0.000 2.119 276 Q HA -0.226 4.114 4.340 0.000 0.000 0.201 276 Q C 2.174 178.100 176.000 -0.123 0.000 0.972 276 Q CA 2.188 57.925 55.803 -0.111 0.000 0.847 276 Q CB -0.298 28.407 28.738 -0.055 0.000 0.903 276 Q HN 0.864 nan 8.270 nan 0.000 0.433 277 E N -1.039 119.133 120.200 -0.047 0.000 2.107 277 E HA -0.111 4.239 4.350 0.000 0.000 0.191 277 E C 1.841 178.400 176.600 -0.069 0.000 0.982 277 E CA 0.980 57.359 56.400 -0.035 0.000 0.809 277 E CB -0.405 29.303 29.700 0.013 0.000 0.756 277 E HN 0.307 nan 8.360 nan 0.000 0.459 278 A N 1.856 124.630 122.820 -0.076 0.000 1.883 278 A HA -0.093 4.228 4.320 0.000 0.000 0.217 278 A C 2.573 180.058 177.584 -0.164 0.000 1.186 278 A CA 2.115 54.097 52.037 -0.091 0.000 0.624 278 A CB -1.059 17.904 19.000 -0.062 0.000 0.822 278 A HN 0.461 nan 8.150 nan 0.000 0.444 279 A N -0.076 122.561 122.820 -0.305 0.000 1.883 279 A HA -0.217 4.103 4.320 0.000 0.000 0.217 279 A C 1.817 179.203 177.584 -0.331 0.000 1.186 279 A CA 1.989 53.711 52.037 -0.524 0.000 0.624 279 A CB -0.671 17.622 19.000 -1.180 0.000 0.822 279 A HN 0.486 nan 8.150 nan 0.000 0.444 280 D N 0.030 120.288 120.400 -0.237 0.000 2.092 280 D HA -0.150 4.490 4.640 0.000 0.000 0.193 280 D C 1.846 178.089 176.300 -0.095 0.000 0.994 280 D CA 1.501 55.419 54.000 -0.136 0.000 0.828 280 D CB -0.444 40.304 40.800 -0.087 0.000 0.963 280 D HN 0.499 nan 8.370 nan 0.000 0.450 281 I N 0.565 121.086 120.570 -0.082 0.000 2.151 281 I HA -0.268 3.902 4.170 0.000 0.000 0.243 281 I C 2.530 178.615 176.117 -0.054 0.000 1.080 281 I CA 0.765 62.032 61.300 -0.055 0.000 1.339 281 I CB -0.282 37.693 38.000 -0.042 0.000 1.039 281 I HN -0.106 nan 8.210 nan 0.000 0.409 282 V N 0.804 120.674 119.914 -0.074 0.000 2.343 282 V HA -0.306 3.815 4.120 0.000 0.000 0.247 282 V C 2.694 178.756 176.094 -0.053 0.000 1.051 282 V CA 1.977 64.243 62.300 -0.057 0.000 1.036 282 V CB -1.160 30.625 31.823 -0.063 0.000 0.654 282 V HN 0.521 nan 8.190 nan 0.000 0.451 283 A N 0.786 123.560 122.820 -0.076 0.000 1.883 283 A HA -0.243 4.077 4.320 0.000 0.000 0.217 283 A C 2.590 180.151 177.584 -0.038 0.000 1.186 283 A CA 2.451 54.456 52.037 -0.054 0.000 0.624 283 A CB -0.907 18.055 19.000 -0.064 0.000 0.822 283 A HN 0.690 nan 8.150 nan 0.000 0.444 284 S N 0.116 115.793 115.700 -0.038 0.000 2.399 284 S HA 0.026 4.496 4.470 0.000 0.000 0.231 284 S C 1.931 176.520 174.600 -0.019 0.000 1.022 284 S CA 1.403 59.588 58.200 -0.026 0.000 0.983 284 S CB -0.551 62.635 63.200 -0.024 0.000 0.803 284 S HN 0.969 nan 8.310 nan 0.000 0.480 285 A N 0.879 123.688 122.820 -0.019 0.000 2.119 285 A HA 0.371 4.691 4.320 0.000 0.000 0.216 285 A C 1.385 178.963 177.584 -0.010 0.000 1.152 285 A CA 0.404 52.435 52.037 -0.009 0.000 0.708 285 A CB -0.369 18.629 19.000 -0.004 0.000 0.805 285 A HN 0.518 nan 8.150 nan 0.000 0.460 286 S N 0.064 115.752 115.700 -0.020 0.000 2.707 286 S HA 0.253 4.724 4.470 0.000 0.000 0.276 286 S C -0.208 174.372 174.600 -0.034 0.000 1.179 286 S CA -0.691 57.491 58.200 -0.031 0.000 0.992 286 S CB 0.673 63.852 63.200 -0.035 0.000 1.030 286 S HN 0.522 nan 8.310 nan 0.000 0.554 287 D N 0.959 121.328 120.400 -0.051 0.000 2.443 287 D HA -0.036 4.604 4.640 0.000 0.000 0.239 287 D C 1.324 177.603 176.300 -0.035 0.000 1.136 287 D CA 0.068 54.041 54.000 -0.045 0.000 0.879 287 D CB 0.731 41.493 40.800 -0.063 0.000 1.195 287 D HN 0.670 nan 8.370 nan 0.000 0.443 288 Q N 2.228 122.012 119.800 -0.026 0.000 2.234 288 Q HA -0.166 4.174 4.340 0.000 0.000 0.206 288 Q C 0.068 176.055 176.000 -0.021 0.000 0.980 288 Q CA 1.199 56.990 55.803 -0.020 0.000 0.869 288 Q CB 0.163 28.892 28.738 -0.015 0.000 0.912 288 Q HN 0.360 nan 8.270 nan 0.000 0.436 289 D N 1.072 121.456 120.400 -0.027 0.000 2.525 289 D HA 0.150 4.791 4.640 0.000 0.000 0.229 289 D C -0.343 175.934 176.300 -0.037 0.000 1.202 289 D CA -0.148 53.835 54.000 -0.028 0.000 0.828 289 D CB 0.772 41.556 40.800 -0.026 0.000 1.008 289 D HN 0.067 nan 8.370 nan 0.000 0.493 290 V N 1.541 121.430 119.914 -0.042 0.000 2.872 290 V HA -0.018 4.102 4.120 0.000 0.000 0.307 290 V C 0.283 176.359 176.094 -0.031 0.000 1.072 290 V CA -0.174 62.097 62.300 -0.050 0.000 1.148 290 V CB 1.152 32.944 31.823 -0.052 0.000 0.954 290 V HN 0.077 nan 8.190 nan 0.000 0.490 291 N N 6.495 125.175 118.700 -0.033 0.000 2.462 291 N HA 0.296 5.037 4.740 0.000 0.000 0.242 291 N C -0.718 174.790 175.510 -0.003 0.000 1.010 291 N CA -0.130 52.910 53.050 -0.018 0.000 0.939 291 N CB 0.709 39.179 38.487 -0.028 0.000 1.127 291 N HN 0.812 nan 8.380 nan 0.000 0.509 292 M N 5.386 125.002 119.600 0.027 0.000 2.364 292 M HA 0.519 4.999 4.480 0.000 0.000 0.334 292 M C -0.976 175.397 176.300 0.121 0.000 1.107 292 M CA -0.785 54.556 55.300 0.069 0.000 0.988 292 M CB 1.150 33.797 32.600 0.078 0.000 1.673 292 M HN 0.529 nan 8.290 nan 0.000 0.441 293 I N 1.240 121.893 120.570 0.137 0.000 2.969 293 I HA 0.864 5.034 4.170 0.000 0.000 0.307 293 I C -1.697 174.553 176.117 0.223 0.000 1.149 293 I CA -0.896 60.467 61.300 0.103 0.000 1.008 293 I CB 2.433 40.421 38.000 -0.020 0.000 1.232 293 I HN 0.855 nan 8.210 nan 0.000 0.435 294 F N 0.981 120.925 119.950 -0.010 0.000 2.713 294 F HA 0.983 5.510 4.527 0.001 0.000 0.311 294 F C -0.458 175.340 175.800 -0.003 0.000 1.141 294 F CA -0.507 57.490 58.000 -0.004 0.000 0.939 294 F CB 1.326 40.322 39.000 -0.006 0.000 1.325 294 F HN 0.849 nan 8.300 nan 0.000 0.453 295 G N -0.170 108.708 108.800 0.130 0.000 2.645 295 G HA2 0.608 4.569 3.960 0.000 0.000 0.292 295 G HA3 0.608 4.569 3.960 0.000 0.000 0.292 295 G C -2.121 172.844 174.900 0.108 0.000 1.415 295 G CA -0.622 44.500 45.100 0.037 0.000 0.785 295 G HN 1.091 nan 8.290 nan 0.000 0.483 296 S N -1.537 114.203 115.700 0.065 0.000 2.537 296 S HA 0.752 5.222 4.470 0.000 0.000 0.270 296 S C -0.918 173.706 174.600 0.040 0.000 1.142 296 S CA 0.067 58.306 58.200 0.065 0.000 0.870 296 S CB 1.443 64.688 63.200 0.075 0.000 1.112 296 S HN 2.063 nan 8.310 nan 0.000 0.466 297 V N 1.831 121.767 119.914 0.036 0.000 3.078 297 V HA 0.781 4.901 4.120 0.000 0.000 0.311 297 V C -1.174 174.936 176.094 0.027 0.000 1.138 297 V CA -0.966 61.351 62.300 0.028 0.000 1.007 297 V CB 1.611 33.450 31.823 0.026 0.000 1.045 297 V HN 0.869 nan 8.190 nan 0.000 0.432 298 I N 3.067 123.651 120.570 0.023 0.000 2.377 298 I HA 0.533 4.703 4.170 0.000 0.000 0.293 298 I C -0.444 175.684 176.117 0.020 0.000 0.987 298 I CA -0.240 61.073 61.300 0.022 0.000 1.185 298 I CB 1.703 39.715 38.000 0.020 0.000 1.341 298 I HN 0.787 nan 8.210 nan 0.000 0.455 299 N N 4.587 123.298 118.700 0.019 0.000 2.448 299 N HA 0.217 4.957 4.740 0.000 0.000 0.279 299 N C 0.117 175.637 175.510 0.016 0.000 1.025 299 N CA -0.377 52.683 53.050 0.017 0.000 0.898 299 N CB 1.540 40.037 38.487 0.017 0.000 1.303 299 N HN 0.506 nan 8.380 nan 0.000 0.495 300 E N 1.754 121.963 120.200 0.015 0.000 2.427 300 E HA 0.030 4.380 4.350 0.000 0.000 0.196 300 E C 0.672 177.279 176.600 0.013 0.000 1.028 300 E CA 0.672 57.080 56.400 0.014 0.000 0.864 300 E CB 0.106 29.813 29.700 0.013 0.000 0.813 300 E HN 0.657 nan 8.360 nan 0.000 0.514 301 N N 0.037 118.744 118.700 0.012 0.000 2.309 301 N HA -0.058 4.682 4.740 0.000 0.000 0.182 301 N C -0.152 175.365 175.510 0.012 0.000 1.018 301 N CA 0.301 53.358 53.050 0.011 0.000 0.876 301 N CB 0.068 38.562 38.487 0.011 0.000 0.972 301 N HN 0.071 nan 8.380 nan 0.000 0.434 302 L N 1.336 122.567 121.223 0.013 0.000 2.410 302 L HA 0.108 4.448 4.340 0.000 0.000 0.273 302 L C 1.257 178.135 176.870 0.014 0.000 1.152 302 L CA 0.033 54.882 54.840 0.014 0.000 0.855 302 L CB 1.081 43.150 42.059 0.016 0.000 1.129 302 L HN 0.142 nan 8.230 nan 0.000 0.463 303 K N 1.670 122.078 120.400 0.013 0.000 2.312 303 K HA 0.062 4.382 4.320 0.000 0.000 0.223 303 K C 0.499 177.107 176.600 0.014 0.000 1.043 303 K CA 0.061 56.356 56.287 0.012 0.000 0.981 303 K CB 0.404 32.911 32.500 0.011 0.000 1.142 303 K HN 0.622 nan 8.250 nan 0.000 0.463 304 D N 1.174 121.581 120.400 0.013 0.000 2.369 304 D HA -0.032 4.609 4.640 0.000 0.000 0.211 304 D C -0.114 176.195 176.300 0.014 0.000 1.077 304 D CA 0.231 54.239 54.000 0.013 0.000 0.842 304 D CB 0.473 41.279 40.800 0.011 0.000 0.947 304 D HN 0.326 nan 8.370 nan 0.000 0.509 305 E N 2.098 122.306 120.200 0.014 0.000 2.204 305 E HA 0.360 4.710 4.350 0.000 0.000 0.276 305 E C 0.074 176.683 176.600 0.016 0.000 0.974 305 E CA -0.723 55.685 56.400 0.014 0.000 0.815 305 E CB 2.044 31.752 29.700 0.013 0.000 1.119 305 E HN 0.153 nan 8.360 nan 0.000 0.393 306 I N -1.303 119.278 120.570 0.017 0.000 3.067 306 I HA 0.706 4.876 4.170 0.000 0.000 0.312 306 I C -0.904 175.224 176.117 0.019 0.000 1.073 306 I CA -1.443 59.868 61.300 0.019 0.000 1.016 306 I CB 2.216 40.228 38.000 0.021 0.000 1.227 306 I HN 0.196 nan 8.210 nan 0.000 0.456 307 V N 3.664 123.590 119.914 0.021 0.000 2.483 307 V HA 0.384 4.504 4.120 0.000 0.000 0.297 307 V C -0.182 175.927 176.094 0.024 0.000 1.027 307 V CA -0.623 61.690 62.300 0.021 0.000 0.855 307 V CB 1.630 33.466 31.823 0.021 0.000 0.995 307 V HN 0.553 nan 8.190 nan 0.000 0.424 308 V N 4.002 123.930 119.914 0.022 0.000 2.394 308 V HA 0.514 4.634 4.120 0.000 0.000 0.282 308 V C 0.295 176.406 176.094 0.027 0.000 1.031 308 V CA -0.110 62.205 62.300 0.024 0.000 0.881 308 V CB 1.915 33.748 31.823 0.016 0.000 0.982 308 V HN 0.957 nan 8.190 nan 0.000 0.451 309 T N 4.561 119.136 114.554 0.035 0.000 2.792 309 T HA 0.569 4.920 4.350 0.000 0.000 0.280 309 T C -0.451 174.277 174.700 0.046 0.000 0.990 309 T CA -0.414 61.708 62.100 0.038 0.000 0.960 309 T CB 1.621 70.512 68.868 0.039 0.000 0.939 309 T HN 0.312 nan 8.240 nan 0.000 0.439 310 V N 5.068 125.009 119.914 0.046 0.000 2.384 310 V HA 0.446 4.567 4.120 0.000 0.000 0.287 310 V C -0.451 175.682 176.094 0.065 0.000 1.020 310 V CA -0.921 61.411 62.300 0.053 0.000 0.850 310 V CB 1.363 33.213 31.823 0.045 0.000 0.987 310 V HN 0.738 nan 8.190 nan 0.000 0.436 311 I N 4.341 124.955 120.570 0.073 0.000 2.339 311 I HA 0.618 4.788 4.170 0.000 0.000 0.290 311 I C 0.450 176.622 176.117 0.092 0.000 0.994 311 I CA -0.453 60.899 61.300 0.087 0.000 1.191 311 I CB 1.430 39.481 38.000 0.085 0.000 1.343 311 I HN 0.663 nan 8.210 nan 0.000 0.458 312 A N 5.476 128.382 122.820 0.143 0.000 2.271 312 A HA 0.719 5.039 4.320 0.000 0.000 0.317 312 A C 0.283 177.976 177.584 0.182 0.000 1.245 312 A CA -0.415 51.709 52.037 0.144 0.000 0.857 312 A CB 0.587 19.743 19.000 0.261 0.000 1.175 312 A HN 0.772 nan 8.150 nan 0.000 0.512 313 T N -0.829 113.741 114.554 0.027 0.000 2.940 313 T HA 0.664 5.014 4.350 0.000 0.000 0.288 313 T C 0.671 175.331 174.700 -0.067 0.000 1.033 313 T CA 0.009 62.135 62.100 0.042 0.000 1.033 313 T CB 1.472 70.350 68.868 0.017 0.000 1.079 313 T HN 2.355 nan 8.240 nan 0.000 0.496 314 G N 1.061 109.876 108.800 0.024 0.000 2.291 314 G HA2 -0.173 3.788 3.960 0.000 0.000 0.271 314 G HA3 -0.173 3.788 3.960 0.000 0.000 0.271 314 G C -0.237 174.621 174.900 -0.070 0.000 1.099 314 G CA -0.435 44.652 45.100 -0.022 0.000 0.919 314 G HN 0.662 nan 8.290 nan 0.000 0.496 315 F N 0.000 119.947 119.950 -0.005 0.000 2.286 315 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 315 F CA 0.000 57.997 58.000 -0.005 0.000 1.383 315 F CB 0.000 38.998 39.000 -0.004 0.000 1.145 315 F HN 0.000 nan 8.300 nan 0.000 0.574