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 2x8j_1_D DATA FIRST_RESID 1 DATA SEQUENCE MRKFRLIPYK QVDKVSALSE VPMGVEIVEA PAVWRASAKG AGQIIGVIDT DATA SEQUENCE GCQVDHPDLA ERIIGGVNLT TDYGGDETNF SDNNGHGTHV AGTVAAAETG DATA SEQUENCE SGVVGVAPKA DLFIIKALSG DGSGEMGWIA KAIRYAVDWR GPKGEQMRII DATA SEQUENCE TMSLGGPTDS EELHDAVKYA VSNNVSVVXA AGNXXXXXXX XNEFAYPAAY DATA SEQUENCE NEVIAVGAVD FDLRLSDFTN TNEEIDIVAP GVGIKSTYLD SGYAELSGTA DATA SEQUENCE MAAPHVAGAL ALIINLAEDA FKRSLSETEI YAQLVRRATP IGFTAQAEGN DATA SEQUENCE GFLTLDLVER ITGQFT 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.309 176.300 0.014 0.000 1.140 1 M CA 0.000 55.316 55.300 0.026 0.000 0.988 1 M CB 0.000 32.623 32.600 0.039 0.000 1.302 2 R N 0.660 121.168 120.500 0.014 0.000 2.919 2 R HA 0.122 4.461 4.340 -0.001 0.000 0.284 2 R C 0.905 177.220 176.300 0.024 0.000 1.104 2 R CA 0.174 56.275 56.100 0.000 0.000 1.207 2 R CB 0.380 30.656 30.300 -0.039 0.000 1.162 2 R HN 0.555 nan 8.270 nan 0.000 0.561 3 K N 0.132 120.559 120.400 0.045 0.000 2.002 3 K HA -0.078 4.241 4.320 -0.001 0.000 0.209 3 K C 0.090 176.696 176.600 0.011 0.000 1.048 3 K CA 1.282 57.593 56.287 0.039 0.000 0.930 3 K CB -0.082 32.497 32.500 0.131 0.000 0.714 3 K HN 0.194 nan 8.250 nan 0.000 0.438 4 F N 1.638 121.573 119.950 -0.026 0.000 2.411 4 F HA 0.257 4.784 4.527 -0.001 0.000 0.355 4 F C 0.443 176.279 175.800 0.061 0.000 1.117 4 F CA -0.530 57.487 58.000 0.029 0.000 1.139 4 F CB 0.850 39.864 39.000 0.023 0.000 1.120 4 F HN 0.033 nan 8.300 nan 0.000 0.493 5 R N 2.125 122.743 120.500 0.197 0.000 2.764 5 R HA 0.581 4.920 4.340 -0.001 0.000 0.270 5 R C -1.793 174.580 176.300 0.122 0.000 1.014 5 R CA -1.213 54.989 56.100 0.169 0.000 0.904 5 R CB 0.883 31.279 30.300 0.159 0.000 1.236 5 R HN 0.263 nan 8.270 nan 0.000 0.466 6 L N 1.974 123.223 121.223 0.044 0.000 2.559 6 L HA 0.111 4.451 4.340 -0.001 0.000 0.282 6 L C 0.449 177.219 176.870 -0.167 0.000 1.232 6 L CA 0.167 54.965 54.840 -0.071 0.000 0.885 6 L CB -0.310 41.688 42.059 -0.101 0.000 1.131 6 L HN 0.542 nan 8.230 nan 0.000 0.498 7 I N 5.839 126.236 120.570 -0.288 0.000 2.618 7 I HA 0.061 4.230 4.170 -0.001 0.000 0.284 7 I C -1.725 174.209 176.117 -0.306 0.000 1.146 7 I CA -1.430 59.520 61.300 -0.584 0.000 1.425 7 I CB 0.326 38.033 38.000 -0.487 0.000 1.383 7 I HN 0.507 nan 8.210 nan 0.000 0.562 8 P HA 0.027 nan 4.420 nan 0.000 0.265 8 P C -1.433 175.932 177.300 0.107 0.000 1.193 8 P CA 0.473 63.497 63.100 -0.126 0.000 0.765 8 P CB 0.222 31.865 31.700 -0.096 0.000 0.823 9 Y N -0.726 119.684 120.300 0.184 0.000 2.655 9 Y HA 0.686 5.236 4.550 -0.001 0.000 0.336 9 Y C -0.836 175.191 175.900 0.213 0.000 1.154 9 Y CA -1.535 56.746 58.100 0.303 0.000 1.055 9 Y CB 1.399 39.930 38.460 0.118 0.000 1.295 9 Y HN 0.065 nan 8.280 nan 0.000 0.465 10 K N 1.564 122.114 120.400 0.250 0.000 2.221 10 K HA 0.348 4.667 4.320 -0.001 0.000 0.258 10 K C -1.338 175.324 176.600 0.104 0.000 0.944 10 K CA -1.038 55.243 56.287 -0.011 0.000 0.823 10 K CB 1.982 34.363 32.500 -0.199 0.000 1.113 10 K HN 0.784 nan 8.250 nan 0.000 0.431 11 Q N 1.381 121.203 119.800 0.037 0.000 2.296 11 Q HA 0.211 4.551 4.340 -0.001 0.000 0.257 11 Q C -0.069 175.919 176.000 -0.019 0.000 0.942 11 Q CA -0.580 55.236 55.803 0.022 0.000 0.939 11 Q CB 1.245 29.981 28.738 -0.003 0.000 1.198 11 Q HN 0.287 nan 8.270 nan 0.000 0.429 12 V N 1.362 121.270 119.914 -0.010 0.000 2.825 12 V HA 0.080 4.199 4.120 -0.001 0.000 0.246 12 V C -0.053 176.037 176.094 -0.006 0.000 1.068 12 V CA 1.064 63.359 62.300 -0.008 0.000 1.088 12 V CB 0.090 31.923 31.823 0.017 0.000 0.733 12 V HN 0.902 nan 8.190 nan 0.000 0.468 13 D N -1.210 119.183 120.400 -0.011 0.000 2.706 13 D HA 0.351 4.990 4.640 -0.001 0.000 0.225 13 D C -1.235 175.048 176.300 -0.029 0.000 1.241 13 D CA -0.494 53.504 54.000 -0.004 0.000 0.784 13 D CB 1.820 42.634 40.800 0.022 0.000 1.521 13 D HN -0.170 nan 8.370 nan 0.000 0.461 14 K N 1.685 122.076 120.400 -0.015 0.000 2.259 14 K HA 0.725 5.044 4.320 -0.001 0.000 0.252 14 K C -0.972 175.661 176.600 0.055 0.000 0.936 14 K CA -0.744 55.538 56.287 -0.008 0.000 0.810 14 K CB 1.633 34.130 32.500 -0.005 0.000 1.143 14 K HN 0.397 nan 8.250 nan 0.000 0.427 15 V N -0.592 119.389 119.914 0.112 0.000 3.159 15 V HA 0.477 4.596 4.120 -0.001 0.000 0.308 15 V C 0.655 176.875 176.094 0.210 0.000 1.190 15 V CA -0.337 62.044 62.300 0.135 0.000 1.037 15 V CB 1.718 33.607 31.823 0.111 0.000 1.060 15 V HN 0.791 nan 8.190 nan 0.000 0.437 16 S N 0.502 116.307 115.700 0.175 0.000 2.470 16 S HA 0.643 5.112 4.470 -0.001 0.000 0.222 16 S C 0.726 175.492 174.600 0.277 0.000 1.024 16 S CA 0.448 58.759 58.200 0.185 0.000 0.931 16 S CB 0.151 63.414 63.200 0.105 0.000 0.791 16 S HN 2.080 nan 8.310 nan 0.000 0.513 17 A N 0.577 123.534 122.820 0.229 0.000 2.486 17 A HA 0.826 5.146 4.320 -0.001 0.000 0.300 17 A C -1.187 176.365 177.584 -0.054 0.000 1.048 17 A CA -0.656 51.470 52.037 0.148 0.000 0.696 17 A CB 1.433 20.478 19.000 0.076 0.000 1.278 17 A HN 0.399 nan 8.150 nan 0.000 0.405 18 L N 0.594 121.623 121.223 -0.324 0.000 2.465 18 L HA 0.722 5.061 4.340 -0.001 0.000 0.257 18 L C -0.798 175.889 176.870 -0.306 0.000 0.988 18 L CA -0.413 54.183 54.840 -0.406 0.000 0.827 18 L CB 2.634 44.238 42.059 -0.759 0.000 1.397 18 L HN 0.684 nan 8.230 nan 0.000 0.410 19 S N 2.003 117.593 115.700 -0.184 0.000 2.423 19 S HA 0.424 4.894 4.470 -0.001 0.000 0.213 19 S C -1.509 173.045 174.600 -0.077 0.000 1.131 19 S CA -0.641 57.491 58.200 -0.112 0.000 1.155 19 S CB 1.002 64.165 63.200 -0.062 0.000 1.202 19 S HN 0.651 nan 8.310 nan 0.000 0.441 20 E N 0.213 120.371 120.200 -0.070 0.000 2.429 20 E HA 0.520 4.869 4.350 -0.001 0.000 0.280 20 E C -1.570 175.028 176.600 -0.003 0.000 1.068 20 E CA -1.180 55.199 56.400 -0.036 0.000 0.837 20 E CB 0.811 30.482 29.700 -0.048 0.000 1.357 20 E HN 0.147 nan 8.360 nan 0.000 0.455 21 V N 1.295 121.219 119.914 0.017 0.000 2.348 21 V HA 0.328 4.447 4.120 -0.001 0.000 0.270 21 V C -2.200 173.907 176.094 0.023 0.000 1.037 21 V CA -1.773 60.559 62.300 0.053 0.000 0.872 21 V CB 0.334 32.202 31.823 0.075 0.000 1.002 21 V HN 0.576 nan 8.190 nan 0.000 0.464 22 P HA 0.044 nan 4.420 nan 0.000 0.265 22 P C 0.745 178.059 177.300 0.024 0.000 1.187 22 P CA -0.103 63.025 63.100 0.047 0.000 0.766 22 P CB 0.529 32.292 31.700 0.105 0.000 0.820 23 M N 3.425 122.963 119.600 -0.103 0.000 2.279 23 M HA -0.046 4.433 4.480 -0.001 0.000 0.264 23 M C 1.773 178.042 176.300 -0.051 0.000 1.062 23 M CA 2.248 57.380 55.300 -0.279 0.000 1.099 23 M CB -1.175 30.923 32.600 -0.836 0.000 1.394 23 M HN 0.430 nan 8.290 nan 0.000 0.426 24 G N -0.808 108.162 108.800 0.283 0.000 2.402 24 G HA2 -0.129 3.831 3.960 -0.001 0.000 0.216 24 G HA3 -0.129 3.831 3.960 -0.001 0.000 0.216 24 G C 1.379 176.468 174.900 0.315 0.000 1.162 24 G CA 0.983 46.360 45.100 0.462 0.000 0.777 24 G HN 0.395 nan 8.290 nan 0.000 0.539 25 V N 0.845 120.929 119.914 0.283 0.000 2.332 25 V HA -0.158 3.962 4.120 -0.001 0.000 0.248 25 V C 2.729 178.853 176.094 0.050 0.000 1.055 25 V CA 2.042 64.454 62.300 0.187 0.000 1.038 25 V CB -0.299 31.631 31.823 0.178 0.000 0.651 25 V HN 0.385 nan 8.190 nan 0.000 0.450 26 E N -0.629 119.578 120.200 0.012 0.000 2.158 26 E HA -0.035 4.314 4.350 -0.001 0.000 0.191 26 E C 2.136 178.729 176.600 -0.012 0.000 0.982 26 E CA 0.848 57.212 56.400 -0.060 0.000 0.823 26 E CB 0.028 29.683 29.700 -0.075 0.000 0.766 26 E HN 0.579 nan 8.360 nan 0.000 0.468 27 I N 0.774 121.386 120.570 0.071 0.000 2.761 27 I HA -0.142 4.028 4.170 -0.001 0.000 0.261 27 I C 1.766 178.031 176.117 0.246 0.000 1.198 27 I CA 0.484 61.878 61.300 0.156 0.000 1.482 27 I CB 0.337 38.476 38.000 0.231 0.000 1.100 27 I HN -0.139 nan 8.210 nan 0.000 0.445 28 V N 1.435 121.440 119.914 0.152 0.000 3.573 28 V HA -0.068 4.051 4.120 -0.001 0.000 0.270 28 V C 0.701 176.781 176.094 -0.023 0.000 1.221 28 V CA 0.928 63.238 62.300 0.017 0.000 1.163 28 V CB -0.984 30.809 31.823 -0.050 0.000 0.847 28 V HN 0.566 nan 8.190 nan 0.000 0.468 29 E N -1.558 118.619 120.200 -0.037 0.000 2.957 29 E HA -0.309 4.041 4.350 -0.001 0.000 0.287 29 E C 1.357 177.832 176.600 -0.207 0.000 0.976 29 E CA 0.466 56.803 56.400 -0.106 0.000 0.907 29 E CB -1.832 27.833 29.700 -0.058 0.000 1.456 29 E HN 0.624 nan 8.360 nan 0.000 0.421 30 A N 0.221 122.882 122.820 -0.265 0.000 1.902 30 A HA -0.080 4.240 4.320 -0.001 0.000 0.217 30 A C -0.337 176.619 177.584 -1.047 0.000 1.181 30 A CA 1.693 53.482 52.037 -0.414 0.000 0.623 30 A CB -0.845 18.030 19.000 -0.208 0.000 0.818 30 A HN 0.219 nan 8.150 nan 0.000 0.443 31 P HA -0.103 nan 4.420 nan 0.000 0.218 31 P C 1.594 178.571 177.300 -0.537 0.000 1.148 31 P CA 1.717 64.020 63.100 -1.327 0.000 0.822 31 P CB -0.070 31.137 31.700 -0.822 0.000 0.784 32 A N -0.499 122.111 122.820 -0.351 0.000 2.067 32 A HA -0.101 4.218 4.320 -0.001 0.000 0.219 32 A C 1.913 179.443 177.584 -0.090 0.000 1.158 32 A CA 1.922 53.863 52.037 -0.161 0.000 0.661 32 A CB -1.309 17.620 19.000 -0.118 0.000 0.801 32 A HN 0.250 nan 8.150 nan 0.000 0.452 33 V N -6.288 113.565 119.914 -0.101 0.000 3.528 33 V HA 0.149 4.269 4.120 -0.001 0.000 0.294 33 V C 1.530 177.713 176.094 0.149 0.000 1.404 33 V CA -0.319 61.990 62.300 0.015 0.000 1.065 33 V CB -0.905 30.926 31.823 0.014 0.000 0.904 33 V HN 0.515 nan 8.190 nan 0.000 0.435 34 W N 1.962 123.271 121.300 0.015 0.000 2.338 34 W HA -0.059 4.601 4.660 -0.001 0.000 0.304 34 W C 2.704 179.231 176.519 0.014 0.000 1.212 34 W CA 1.953 59.307 57.345 0.015 0.000 1.264 34 W CB -0.625 28.843 29.460 0.014 0.000 1.142 34 W HN 0.337 nan 8.180 nan 0.000 0.512 35 R N 0.441 121.090 120.500 0.249 0.000 2.070 35 R HA -0.130 4.210 4.340 -0.001 0.000 0.233 35 R C 2.323 178.685 176.300 0.103 0.000 1.137 35 R CA 2.204 58.389 56.100 0.141 0.000 0.945 35 R CB -0.757 29.605 30.300 0.104 0.000 0.845 35 R HN -0.016 nan 8.270 nan 0.000 0.430 36 A N 0.226 123.103 122.820 0.095 0.000 2.024 36 A HA -0.140 4.179 4.320 -0.001 0.000 0.220 36 A C 1.915 179.547 177.584 0.080 0.000 1.164 36 A CA 1.867 53.948 52.037 0.073 0.000 0.643 36 A CB -0.357 18.677 19.000 0.057 0.000 0.806 36 A HN 0.591 nan 8.150 nan 0.000 0.451 37 S N -2.230 113.535 115.700 0.108 0.000 2.557 37 S HA 0.503 4.972 4.470 -0.001 0.000 0.223 37 S C 0.950 175.598 174.600 0.079 0.000 0.969 37 S CA 0.891 59.152 58.200 0.101 0.000 0.927 37 S CB -0.131 63.151 63.200 0.137 0.000 0.806 37 S HN 1.895 nan 8.310 nan 0.000 0.489 38 A N 1.864 124.724 122.820 0.068 0.000 2.771 38 A HA -0.279 4.040 4.320 -0.001 0.000 0.294 38 A C 1.019 178.593 177.584 -0.017 0.000 1.500 38 A CA 1.285 53.338 52.037 0.027 0.000 0.829 38 A CB -2.575 16.436 19.000 0.020 0.000 0.998 38 A HN 0.711 nan 8.150 nan 0.000 0.526 39 K N -3.870 116.522 120.400 -0.014 0.000 3.130 39 K HA -0.203 4.117 4.320 -0.001 0.000 0.282 39 K C 1.259 177.811 176.600 -0.080 0.000 1.145 39 K CA 1.289 57.479 56.287 -0.162 0.000 0.831 39 K CB -2.039 30.210 32.500 -0.418 0.000 1.226 39 K HN 2.439 nan 8.250 nan 0.000 0.478 40 G N -1.178 107.627 108.800 0.008 0.000 2.157 40 G HA2 -0.259 3.700 3.960 -0.001 0.000 0.248 40 G HA3 -0.259 3.700 3.960 -0.001 0.000 0.248 40 G C 0.243 175.146 174.900 0.004 0.000 0.979 40 G CA 0.300 45.411 45.100 0.019 0.000 0.650 40 G HN 0.916 nan 8.290 nan 0.000 0.529 41 A N -0.288 122.527 122.820 -0.009 0.000 2.565 41 A HA 0.595 4.914 4.320 -0.001 0.000 0.237 41 A C 2.120 179.714 177.584 0.017 0.000 1.053 41 A CA 2.171 54.207 52.037 -0.002 0.000 0.755 41 A CB -0.116 18.879 19.000 -0.008 0.000 0.980 41 A HN 2.421 nan 8.150 nan 0.000 0.506 42 G N 0.754 109.568 108.800 0.024 0.000 2.199 42 G HA2 -0.191 3.768 3.960 -0.001 0.000 0.254 42 G HA3 -0.191 3.768 3.960 -0.001 0.000 0.254 42 G C 0.180 175.106 174.900 0.043 0.000 0.982 42 G CA 0.462 45.583 45.100 0.035 0.000 0.632 42 G HN 0.873 nan 8.290 nan 0.000 0.529 43 Q N -0.058 119.765 119.800 0.039 0.000 2.222 43 Q HA 0.750 5.089 4.340 -0.001 0.000 0.252 43 Q C 0.155 176.182 176.000 0.044 0.000 0.926 43 Q CA -0.265 55.563 55.803 0.043 0.000 0.899 43 Q CB 1.768 30.529 28.738 0.038 0.000 1.250 43 Q HN 0.519 nan 8.270 nan 0.000 0.441 44 I N 2.379 122.979 120.570 0.050 0.000 2.465 44 I HA 0.406 4.576 4.170 -0.001 0.000 0.291 44 I C -0.512 175.619 176.117 0.023 0.000 1.014 44 I CA -0.748 60.575 61.300 0.038 0.000 1.093 44 I CB 1.613 39.646 38.000 0.055 0.000 1.267 44 I HN 0.382 nan 8.210 nan 0.000 0.431 45 I N 4.637 125.214 120.570 0.011 0.000 2.378 45 I HA 0.418 4.588 4.170 -0.001 0.000 0.291 45 I C 0.694 176.817 176.117 0.010 0.000 0.992 45 I CA -0.137 61.170 61.300 0.013 0.000 1.154 45 I CB 1.730 39.736 38.000 0.010 0.000 1.315 45 I HN 0.636 nan 8.210 nan 0.000 0.448 46 G N 6.077 114.890 108.800 0.022 0.000 2.365 46 G HA2 0.460 4.419 3.960 -0.001 0.000 0.293 46 G HA3 0.460 4.419 3.960 -0.001 0.000 0.293 46 G C -0.403 174.519 174.900 0.037 0.000 1.128 46 G CA -0.254 44.873 45.100 0.046 0.000 0.971 46 G HN 0.378 nan 8.290 nan 0.000 0.422 47 V N 5.115 125.034 119.914 0.009 0.000 2.348 47 V HA 0.254 4.373 4.120 -0.001 0.000 0.270 47 V C 0.323 176.425 176.094 0.013 0.000 1.037 47 V CA -0.440 61.862 62.300 0.004 0.000 0.872 47 V CB 0.928 32.733 31.823 -0.029 0.000 1.002 47 V HN 0.597 nan 8.190 nan 0.000 0.464 48 I N 5.354 125.955 120.570 0.051 0.000 2.307 48 I HA 0.464 4.634 4.170 -0.001 0.000 0.287 48 I C 0.167 176.339 176.117 0.092 0.000 1.054 48 I CA 0.400 61.741 61.300 0.069 0.000 1.218 48 I CB 0.534 38.591 38.000 0.095 0.000 1.398 48 I HN 0.707 nan 8.210 nan 0.000 0.475 49 D N 2.475 122.927 120.400 0.086 0.000 3.948 49 D HA 0.072 4.711 4.640 -0.001 0.000 0.338 49 D C 0.553 176.923 176.300 0.116 0.000 1.541 49 D CA -0.021 54.057 54.000 0.130 0.000 0.973 49 D CB 1.396 42.287 40.800 0.151 0.000 1.449 49 D HN 0.356 nan 8.370 nan 0.000 0.624 50 T N -0.748 113.888 114.554 0.137 0.000 3.188 50 T HA 0.510 4.859 4.350 -0.001 0.000 0.250 50 T C 0.964 175.717 174.700 0.087 0.000 1.077 50 T CA 0.955 63.122 62.100 0.111 0.000 0.967 50 T CB -0.039 68.909 68.868 0.132 0.000 1.006 50 T HN 0.841 nan 8.240 nan 0.000 0.552 51 G N -0.401 108.443 108.800 0.073 0.000 2.610 51 G HA2 0.017 3.976 3.960 -0.001 0.000 0.304 51 G HA3 0.017 3.976 3.960 -0.001 0.000 0.304 51 G C -0.621 174.307 174.900 0.047 0.000 1.309 51 G CA -0.638 44.511 45.100 0.083 0.000 0.906 51 G HN 0.979 nan 8.290 nan 0.000 0.521 52 C N -0.688 118.645 119.300 0.055 0.000 2.985 52 C HA 0.692 5.151 4.460 -0.001 0.000 0.314 52 C C 0.280 175.270 174.990 -0.001 0.000 1.215 52 C CA -0.337 58.686 59.018 0.008 0.000 1.414 52 C CB 1.564 29.303 27.740 -0.002 0.000 1.842 52 C HN 0.994 nan 8.230 nan 0.000 0.477 53 Q N 2.935 122.721 119.800 -0.023 0.000 2.337 53 Q HA 0.132 4.471 4.340 -0.001 0.000 0.255 53 Q C 0.682 176.685 176.000 0.006 0.000 1.205 53 Q CA 0.140 55.933 55.803 -0.017 0.000 0.902 53 Q CB 0.831 29.578 28.738 0.014 0.000 1.433 53 Q HN 0.790 nan 8.270 nan 0.000 0.471 54 V N 3.114 123.014 119.914 -0.023 0.000 2.626 54 V HA -0.211 3.908 4.120 -0.001 0.000 0.252 54 V C 1.327 177.419 176.094 -0.003 0.000 1.067 54 V CA 2.068 64.365 62.300 -0.004 0.000 1.081 54 V CB -0.296 31.498 31.823 -0.049 0.000 0.686 54 V HN 0.784 nan 8.190 nan 0.000 0.468 55 D N -2.036 118.352 120.400 -0.020 0.000 2.342 55 D HA -0.053 4.587 4.640 -0.001 0.000 0.221 55 D C 0.863 177.163 176.300 0.001 0.000 1.101 55 D CA -0.350 53.640 54.000 -0.017 0.000 0.837 55 D CB -0.645 40.127 40.800 -0.047 0.000 0.938 55 D HN 0.433 nan 8.370 nan 0.000 0.508 56 H N 1.760 120.792 119.070 -0.063 0.000 2.972 56 H HA 0.012 4.567 4.556 -0.001 0.000 0.343 56 H C -1.404 173.896 175.328 -0.047 0.000 1.054 56 H CA -0.667 55.337 56.048 -0.072 0.000 1.412 56 H CB 1.481 31.186 29.762 -0.095 0.000 1.385 56 H HN -0.036 nan 8.280 nan 0.000 0.600 57 P HA -0.080 nan 4.420 nan 0.000 0.222 57 P C 0.721 178.121 177.300 0.167 0.000 1.153 57 P CA 0.774 63.910 63.100 0.060 0.000 0.798 57 P CB 0.515 32.206 31.700 -0.014 0.000 0.796 58 D N -0.785 119.829 120.400 0.357 0.000 2.347 58 D HA 0.056 4.695 4.640 -0.001 0.000 0.215 58 D C 1.750 178.095 176.300 0.075 0.000 0.976 58 D CA 0.752 54.869 54.000 0.195 0.000 0.884 58 D CB 0.229 41.148 40.800 0.197 0.000 0.915 58 D HN 0.268 nan 8.370 nan 0.000 0.526 59 L N -0.823 120.449 121.223 0.082 0.000 2.766 59 L HA 0.283 4.622 4.340 -0.001 0.000 0.241 59 L C 2.215 179.098 176.870 0.021 0.000 1.080 59 L CA 0.183 55.029 54.840 0.009 0.000 0.909 59 L CB 0.028 42.064 42.059 -0.039 0.000 1.277 59 L HN -0.182 nan 8.230 nan 0.000 0.510 60 A N 1.455 124.300 122.820 0.042 0.000 1.933 60 A HA -0.210 4.109 4.320 -0.001 0.000 0.218 60 A C 2.076 179.672 177.584 0.019 0.000 1.175 60 A CA 1.866 53.919 52.037 0.027 0.000 0.628 60 A CB -0.428 18.585 19.000 0.021 0.000 0.814 60 A HN 0.601 nan 8.150 nan 0.000 0.444 61 E N -1.119 119.090 120.200 0.016 0.000 2.418 61 E HA -0.104 4.245 4.350 -0.001 0.000 0.197 61 E C 1.415 178.018 176.600 0.006 0.000 1.026 61 E CA 0.354 56.761 56.400 0.010 0.000 0.862 61 E CB -0.106 29.597 29.700 0.005 0.000 0.799 61 E HN 0.412 nan 8.360 nan 0.000 0.518 62 R N 0.533 121.033 120.500 -0.000 0.000 2.265 62 R HA 0.310 4.649 4.340 -0.001 0.000 0.194 62 R C 0.738 177.034 176.300 -0.006 0.000 0.931 62 R CA 0.036 56.130 56.100 -0.009 0.000 1.032 62 R CB 0.328 30.613 30.300 -0.025 0.000 0.980 62 R HN 0.229 nan 8.270 nan 0.000 0.497 63 I N 2.315 122.884 120.570 -0.001 0.000 2.371 63 I HA 0.067 4.237 4.170 -0.001 0.000 0.290 63 I C 1.395 177.520 176.117 0.014 0.000 1.028 63 I CA -0.136 61.158 61.300 -0.010 0.000 1.345 63 I CB 1.138 39.137 38.000 -0.002 0.000 1.407 63 I HN -0.013 nan 8.210 nan 0.000 0.501 64 I N 2.600 123.175 120.570 0.007 0.000 4.057 64 I HA 0.623 4.792 4.170 -0.001 0.000 0.334 64 I C 0.645 176.828 176.117 0.111 0.000 1.308 64 I CA -0.022 61.327 61.300 0.083 0.000 1.125 64 I CB 0.406 38.491 38.000 0.142 0.000 1.034 64 I HN 0.578 nan 8.210 nan 0.000 0.401 65 G N -0.620 108.126 108.800 -0.090 0.000 2.324 65 G HA2 0.530 4.489 3.960 -0.001 0.000 0.293 65 G HA3 0.530 4.489 3.960 -0.001 0.000 0.293 65 G C -1.025 173.075 174.900 -1.334 0.000 1.297 65 G CA -0.205 44.749 45.100 -0.243 0.000 0.853 65 G HN 0.641 nan 8.290 nan 0.000 0.535 66 G N -2.317 105.323 108.800 -1.933 0.000 2.451 66 G HA2 0.752 4.712 3.960 -0.001 0.000 0.292 66 G HA3 0.752 4.712 3.960 -0.001 0.000 0.292 66 G C -1.899 172.113 174.900 -1.480 0.000 1.427 66 G CA 0.474 43.892 45.100 -2.803 0.000 0.792 66 G HN 1.935 nan 8.290 nan 0.000 0.498 67 V N -0.225 119.121 119.914 -0.945 0.000 3.120 67 V HA 0.803 4.922 4.120 -0.001 0.000 0.303 67 V C -1.666 174.329 176.094 -0.165 0.000 1.238 67 V CA -1.000 61.117 62.300 -0.304 0.000 1.008 67 V CB 2.369 33.925 31.823 -0.445 0.000 1.064 67 V HN 1.159 nan 8.190 nan 0.000 0.434 68 N N 4.391 123.074 118.700 -0.029 0.000 2.443 68 N HA 0.505 5.244 4.740 -0.001 0.000 0.269 68 N C -0.211 175.190 175.510 -0.182 0.000 0.985 68 N CA -0.458 52.557 53.050 -0.058 0.000 0.921 68 N CB 1.478 40.001 38.487 0.061 0.000 1.195 68 N HN 0.655 nan 8.380 nan 0.000 0.492 69 L N 1.582 122.635 121.223 -0.282 0.000 2.693 69 L HA 0.223 4.563 4.340 -0.001 0.000 0.235 69 L C 0.799 177.169 176.870 -0.833 0.000 1.127 69 L CA -0.044 54.566 54.840 -0.383 0.000 0.914 69 L CB -0.121 41.791 42.059 -0.244 0.000 1.193 69 L HN 0.650 nan 8.230 nan 0.000 0.502 70 T N -4.620 109.404 114.554 -0.884 0.000 2.897 70 T HA 0.152 4.501 4.350 -0.001 0.000 0.278 70 T C 1.314 175.505 174.700 -0.848 0.000 0.981 70 T CA 0.111 61.308 62.100 -1.506 0.000 0.973 70 T CB 1.415 69.699 68.868 -0.974 0.000 1.092 70 T HN 0.150 nan 8.240 nan 0.000 0.543 71 T N -2.059 112.087 114.554 -0.680 0.000 3.085 71 T HA 0.074 4.424 4.350 -0.001 0.000 0.263 71 T C 0.261 174.832 174.700 -0.215 0.000 1.127 71 T CA -0.008 61.957 62.100 -0.224 0.000 1.103 71 T CB -0.620 68.272 68.868 0.041 0.000 0.921 71 T HN 0.597 nan 8.240 nan 0.000 0.510 72 D N 1.993 122.185 120.400 -0.347 0.000 2.478 72 D HA 0.041 4.681 4.640 -0.001 0.000 0.234 72 D C 0.098 176.088 176.300 -0.515 0.000 1.154 72 D CA 0.408 54.084 54.000 -0.540 0.000 0.874 72 D CB -0.112 40.150 40.800 -0.897 0.000 1.198 72 D HN 0.426 nan 8.370 nan 0.000 0.455 73 Y N -0.839 119.432 120.300 -0.049 0.000 3.589 73 Y HA -0.183 4.367 4.550 -0.001 0.000 0.218 73 Y C 1.478 177.350 175.900 -0.047 0.000 1.234 73 Y CA 0.381 58.450 58.100 -0.051 0.000 1.576 73 Y CB -2.346 36.073 38.460 -0.068 0.000 1.487 73 Y HN 0.703 nan 8.280 nan 0.000 0.616 74 G N -0.715 108.107 108.800 0.036 0.000 2.416 74 G HA2 0.109 4.068 3.960 -0.001 0.000 0.301 74 G HA3 0.109 4.068 3.960 -0.001 0.000 0.301 74 G C 1.387 176.286 174.900 -0.002 0.000 0.985 74 G CA 1.452 46.559 45.100 0.012 0.000 0.934 74 G HN 2.298 nan 8.290 nan 0.000 0.513 75 G N -1.023 107.755 108.800 -0.037 0.000 2.147 75 G HA2 -0.215 3.744 3.960 -0.001 0.000 0.244 75 G HA3 -0.215 3.744 3.960 -0.001 0.000 0.244 75 G C 0.160 175.050 174.900 -0.016 0.000 1.005 75 G CA 0.763 45.825 45.100 -0.062 0.000 0.713 75 G HN 1.216 nan 8.290 nan 0.000 0.515 76 D N 0.621 121.042 120.400 0.035 0.000 2.349 76 D HA 0.248 4.887 4.640 -0.001 0.000 0.266 76 D C 1.539 177.868 176.300 0.049 0.000 1.293 76 D CA -0.101 53.926 54.000 0.044 0.000 0.926 76 D CB 0.253 41.086 40.800 0.054 0.000 1.090 76 D HN 0.551 nan 8.370 nan 0.000 0.502 77 E N 1.331 121.551 120.200 0.034 0.000 2.338 77 E HA -0.121 4.228 4.350 -0.001 0.000 0.197 77 E C 1.480 178.147 176.600 0.112 0.000 1.007 77 E CA 1.007 57.434 56.400 0.046 0.000 0.849 77 E CB 0.155 29.882 29.700 0.044 0.000 0.774 77 E HN 0.587 nan 8.360 nan 0.000 0.506 78 T N -1.443 113.165 114.554 0.090 0.000 3.107 78 T HA 0.009 4.359 4.350 -0.001 0.000 0.249 78 T C 0.712 175.343 174.700 -0.114 0.000 1.096 78 T CA -0.218 61.938 62.100 0.092 0.000 1.012 78 T CB 0.066 68.958 68.868 0.040 0.000 0.977 78 T HN -0.160 nan 8.240 nan 0.000 0.527 79 N N 1.483 120.130 118.700 -0.089 0.000 2.589 79 N HA 0.287 5.027 4.740 -0.001 0.000 0.232 79 N C -0.594 174.896 175.510 -0.033 0.000 1.015 79 N CA -1.343 51.555 53.050 -0.254 0.000 0.931 79 N CB 0.311 38.634 38.487 -0.273 0.000 1.150 79 N HN 0.508 nan 8.380 nan 0.000 0.512 80 F N 0.444 120.361 119.950 -0.054 0.000 2.708 80 F HA 0.422 4.948 4.527 -0.001 0.000 0.300 80 F C 0.765 176.549 175.800 -0.027 0.000 1.118 80 F CA -1.093 56.889 58.000 -0.030 0.000 1.307 80 F CB -0.902 38.010 39.000 -0.147 0.000 0.986 80 F HN 0.069 nan 8.300 nan 0.000 0.522 81 S N -0.341 115.280 115.700 -0.133 0.000 2.573 81 S HA 0.030 4.499 4.470 -0.001 0.000 0.277 81 S C -0.223 174.430 174.600 0.088 0.000 1.346 81 S CA -0.611 57.526 58.200 -0.105 0.000 1.034 81 S CB 0.960 63.986 63.200 -0.289 0.000 0.879 81 S HN 0.327 nan 8.310 nan 0.000 0.528 82 D N 0.441 120.865 120.400 0.039 0.000 2.316 82 D HA 0.153 4.792 4.640 -0.001 0.000 0.245 82 D C 0.473 176.813 176.300 0.066 0.000 1.171 82 D CA -0.471 53.562 54.000 0.055 0.000 0.856 82 D CB 0.039 40.830 40.800 -0.015 0.000 1.090 82 D HN 0.796 nan 8.370 nan 0.000 0.476 83 N N 2.415 121.188 118.700 0.122 0.000 2.273 83 N HA 0.026 4.765 4.740 -0.001 0.000 0.231 83 N C 0.477 176.021 175.510 0.056 0.000 1.134 83 N CA -0.458 52.652 53.050 0.100 0.000 0.856 83 N CB 0.442 39.028 38.487 0.164 0.000 1.068 83 N HN 0.180 nan 8.380 nan 0.000 0.510 84 N N 0.170 118.892 118.700 0.036 0.000 2.631 84 N HA 0.092 4.832 4.740 -0.001 0.000 0.255 84 N C 1.124 176.628 175.510 -0.010 0.000 1.037 84 N CA 1.477 54.561 53.050 0.057 0.000 0.919 84 N CB 0.879 39.435 38.487 0.114 0.000 1.708 84 N HN 0.338 nan 8.380 nan 0.000 0.530 85 G N 0.556 109.283 108.800 -0.122 0.000 2.612 85 G HA2 -0.236 3.723 3.960 -0.001 0.000 0.200 85 G HA3 -0.236 3.723 3.960 -0.001 0.000 0.200 85 G C 0.900 175.740 174.900 -0.099 0.000 1.053 85 G CA 0.456 45.285 45.100 -0.453 0.000 0.707 85 G HN 0.514 nan 8.290 nan 0.000 0.497 86 H N 1.813 120.905 119.070 0.036 0.000 2.389 86 H HA -0.021 4.534 4.556 -0.001 0.000 0.299 86 H C 2.675 178.021 175.328 0.029 0.000 1.081 86 H CA 2.439 58.509 56.048 0.036 0.000 1.345 86 H CB -0.527 29.235 29.762 0.001 0.000 1.393 86 H HN 0.457 nan 8.280 nan 0.000 0.520 87 G N -0.193 108.632 108.800 0.043 0.000 2.440 87 G HA2 -0.272 3.688 3.960 -0.001 0.000 0.218 87 G HA3 -0.272 3.688 3.960 -0.001 0.000 0.218 87 G C 1.771 176.621 174.900 -0.083 0.000 1.154 87 G CA 1.325 46.416 45.100 -0.016 0.000 0.767 87 G HN 0.417 nan 8.290 nan 0.000 0.552 88 T N -0.314 114.192 114.554 -0.081 0.000 2.746 88 T HA -0.138 4.211 4.350 -0.001 0.000 0.267 88 T C 2.004 176.642 174.700 -0.104 0.000 1.039 88 T CA 1.662 63.698 62.100 -0.107 0.000 1.142 88 T CB -0.310 68.479 68.868 -0.132 0.000 0.866 88 T HN 0.580 nan 8.240 nan 0.000 0.444 89 H N 0.533 119.520 119.070 -0.137 0.000 2.321 89 H HA -0.021 4.534 4.556 -0.001 0.000 0.300 89 H C 2.121 177.328 175.328 -0.202 0.000 1.087 89 H CA 1.497 57.479 56.048 -0.110 0.000 1.319 89 H CB -0.416 29.308 29.762 -0.064 0.000 1.379 89 H HN 0.082 nan 8.280 nan 0.000 0.501 90 V N 0.956 120.767 119.914 -0.173 0.000 2.252 90 V HA -0.344 3.776 4.120 -0.001 0.000 0.249 90 V C 2.748 178.747 176.094 -0.157 0.000 1.056 90 V CA 1.915 64.106 62.300 -0.182 0.000 1.022 90 V CB -1.364 30.349 31.823 -0.182 0.000 0.641 90 V HN 0.719 nan 8.190 nan 0.000 0.445 91 A N 0.415 123.150 122.820 -0.141 0.000 1.917 91 A HA -0.173 4.147 4.320 -0.001 0.000 0.219 91 A C 2.411 179.908 177.584 -0.145 0.000 1.182 91 A CA 2.196 54.158 52.037 -0.124 0.000 0.633 91 A CB -1.277 17.656 19.000 -0.112 0.000 0.819 91 A HN 0.576 nan 8.150 nan 0.000 0.448 92 G N -1.611 107.071 108.800 -0.196 0.000 2.408 92 G HA2 -0.114 3.846 3.960 -0.001 0.000 0.217 92 G HA3 -0.114 3.846 3.960 -0.001 0.000 0.217 92 G C 1.545 176.338 174.900 -0.177 0.000 1.150 92 G CA 1.575 46.556 45.100 -0.199 0.000 0.776 92 G HN 0.439 nan 8.290 nan 0.000 0.542 93 T N 0.601 115.014 114.554 -0.235 0.000 2.904 93 T HA -0.037 4.312 4.350 -0.001 0.000 0.267 93 T C 2.578 177.171 174.700 -0.178 0.000 1.059 93 T CA 1.014 62.956 62.100 -0.262 0.000 1.137 93 T CB -0.051 68.571 68.868 -0.410 0.000 0.879 93 T HN 0.076 nan 8.240 nan 0.000 0.467 94 V N 0.779 120.613 119.914 -0.134 0.000 2.307 94 V HA 0.127 4.246 4.120 -0.001 0.000 0.245 94 V C 1.849 177.920 176.094 -0.038 0.000 1.045 94 V CA 1.592 63.851 62.300 -0.069 0.000 1.024 94 V CB -0.431 31.358 31.823 -0.056 0.000 0.651 94 V HN 0.524 nan 8.190 nan 0.000 0.449 95 A N -1.227 121.559 122.820 -0.056 0.000 2.519 95 A HA 0.684 5.003 4.320 -0.001 0.000 0.236 95 A C 0.487 178.036 177.584 -0.057 0.000 0.875 95 A CA 0.281 52.289 52.037 -0.048 0.000 1.172 95 A CB -0.376 18.598 19.000 -0.044 0.000 1.211 95 A HN 0.520 nan 8.150 nan 0.000 0.454 96 A N 0.765 123.551 122.820 -0.057 0.000 2.567 96 A HA 0.510 4.830 4.320 -0.001 0.000 0.240 96 A C 0.910 178.472 177.584 -0.037 0.000 1.053 96 A CA 0.713 52.725 52.037 -0.043 0.000 0.755 96 A CB -0.165 18.822 19.000 -0.022 0.000 0.978 96 A HN 1.870 nan 8.150 nan 0.000 0.507 97 A N 2.729 125.534 122.820 -0.025 0.000 2.351 97 A HA 0.457 4.776 4.320 -0.001 0.000 0.257 97 A C 0.335 177.898 177.584 -0.035 0.000 1.087 97 A CA -0.434 51.577 52.037 -0.044 0.000 0.798 97 A CB 0.109 19.093 19.000 -0.027 0.000 1.033 97 A HN 0.844 nan 8.150 nan 0.000 0.488 98 E N 0.487 120.641 120.200 -0.077 0.000 2.299 98 E HA 0.242 4.591 4.350 -0.001 0.000 0.272 98 E C 0.418 177.005 176.600 -0.022 0.000 1.043 98 E CA 0.701 57.067 56.400 -0.058 0.000 0.895 98 E CB 0.451 30.087 29.700 -0.107 0.000 1.011 98 E HN 0.754 nan 8.360 nan 0.000 0.432 99 T N -0.782 113.774 114.554 0.004 0.000 3.080 99 T HA 0.275 4.624 4.350 -0.001 0.000 0.280 99 T C 1.289 175.999 174.700 0.017 0.000 0.926 99 T CA 0.079 62.189 62.100 0.016 0.000 0.883 99 T CB 0.689 69.581 68.868 0.039 0.000 1.194 99 T HN 0.640 nan 8.240 nan 0.000 0.541 100 G N 1.537 110.347 108.800 0.016 0.000 2.179 100 G HA2 -0.169 3.791 3.960 -0.001 0.000 0.260 100 G HA3 -0.169 3.791 3.960 -0.001 0.000 0.260 100 G C 0.236 175.144 174.900 0.013 0.000 0.977 100 G CA 0.638 45.747 45.100 0.015 0.000 0.641 100 G HN 1.756 nan 8.290 nan 0.000 0.533 101 S N -2.020 113.692 115.700 0.019 0.000 2.643 101 S HA 0.917 5.387 4.470 -0.001 0.000 0.270 101 S C 0.919 175.533 174.600 0.023 0.000 1.166 101 S CA 0.665 58.871 58.200 0.011 0.000 0.815 101 S CB 1.559 64.772 63.200 0.022 0.000 1.139 101 S HN 2.403 nan 8.310 nan 0.000 0.472 102 G N -0.084 108.696 108.800 -0.032 0.000 2.539 102 G HA2 0.039 3.999 3.960 -0.001 0.000 0.256 102 G HA3 0.039 3.999 3.960 -0.001 0.000 0.256 102 G C 0.077 174.916 174.900 -0.101 0.000 1.233 102 G CA 0.644 45.699 45.100 -0.075 0.000 0.936 102 G HN 2.213 nan 8.290 nan 0.000 0.571 103 V N -2.936 116.995 119.914 0.028 0.000 3.177 103 V HA 0.940 5.060 4.120 -0.001 0.000 0.319 103 V C 0.355 176.485 176.094 0.060 0.000 1.125 103 V CA -0.371 61.947 62.300 0.030 0.000 1.029 103 V CB 1.673 33.526 31.823 0.049 0.000 1.119 103 V HN 1.565 nan 8.190 nan 0.000 0.452 104 V N 0.297 120.248 119.914 0.063 0.000 2.841 104 V HA 0.821 4.941 4.120 -0.001 0.000 0.310 104 V C 0.687 176.838 176.094 0.094 0.000 1.090 104 V CA 0.250 62.592 62.300 0.070 0.000 0.930 104 V CB 1.450 33.343 31.823 0.117 0.000 1.014 104 V HN 1.370 nan 8.190 nan 0.000 0.425 105 G N 1.353 110.188 108.800 0.059 0.000 2.535 105 G HA2 0.465 4.424 3.960 -0.001 0.000 0.303 105 G HA3 0.465 4.424 3.960 -0.001 0.000 0.303 105 G C 0.946 175.964 174.900 0.196 0.000 1.237 105 G CA -0.241 44.898 45.100 0.064 0.000 0.986 105 G HN 0.525 nan 8.290 nan 0.000 0.494 106 V N 0.420 120.435 119.914 0.168 0.000 2.407 106 V HA 0.017 4.136 4.120 -0.001 0.000 0.248 106 V C 1.875 178.192 176.094 0.372 0.000 1.055 106 V CA 2.168 64.638 62.300 0.283 0.000 1.049 106 V CB -0.555 31.368 31.823 0.167 0.000 0.662 106 V HN 0.808 nan 8.190 nan 0.000 0.455 107 A N 0.508 123.424 122.820 0.159 0.000 2.802 107 A HA 0.559 4.878 4.320 -0.001 0.000 0.344 107 A C -1.636 175.902 177.584 -0.077 0.000 1.215 107 A CA -1.037 51.036 52.037 0.060 0.000 0.821 107 A CB 0.511 19.542 19.000 0.052 0.000 1.099 107 A HN 0.301 nan 8.150 nan 0.000 0.479 108 P HA 0.007 nan 4.420 nan 0.000 0.245 108 P C 0.453 177.633 177.300 -0.200 0.000 1.212 108 P CA 0.816 63.767 63.100 -0.249 0.000 0.774 108 P CB 0.414 31.862 31.700 -0.421 0.000 0.999 109 K N -0.700 119.592 120.400 -0.180 0.000 2.374 109 K HA 0.312 4.632 4.320 -0.001 0.000 0.202 109 K C 0.857 177.424 176.600 -0.055 0.000 1.040 109 K CA -0.368 55.855 56.287 -0.108 0.000 1.085 109 K CB 0.739 33.173 32.500 -0.110 0.000 0.873 109 K HN 0.018 nan 8.250 nan 0.000 0.539 110 A N 1.573 124.365 122.820 -0.047 0.000 2.407 110 A HA 0.162 4.481 4.320 -0.001 0.000 0.248 110 A C -0.211 177.366 177.584 -0.012 0.000 1.082 110 A CA 0.005 52.032 52.037 -0.015 0.000 0.785 110 A CB 0.260 19.259 19.000 -0.003 0.000 1.020 110 A HN 0.046 nan 8.150 nan 0.000 0.489 111 D N 0.633 121.036 120.400 0.006 0.000 2.225 111 D HA 0.525 5.164 4.640 -0.001 0.000 0.249 111 D C -0.412 175.887 176.300 -0.002 0.000 1.052 111 D CA 0.185 54.191 54.000 0.010 0.000 0.909 111 D CB 1.333 42.156 40.800 0.039 0.000 1.186 111 D HN 0.399 nan 8.370 nan 0.000 0.431 112 L N 1.483 122.695 121.223 -0.019 0.000 2.329 112 L HA 0.452 4.792 4.340 -0.001 0.000 0.279 112 L C -0.557 176.269 176.870 -0.072 0.000 1.014 112 L CA -0.966 53.848 54.840 -0.043 0.000 0.814 112 L CB 1.345 43.365 42.059 -0.064 0.000 1.257 112 L HN 0.204 nan 8.230 nan 0.000 0.424 113 F N 4.410 124.206 119.950 -0.257 0.000 2.402 113 F HA 0.504 5.030 4.527 -0.001 0.000 0.355 113 F C -0.326 175.264 175.800 -0.350 0.000 1.123 113 F CA -0.708 57.050 58.000 -0.404 0.000 1.021 113 F CB 0.953 39.578 39.000 -0.625 0.000 1.160 113 F HN 0.172 nan 8.300 nan 0.000 0.451 114 I N 7.980 128.025 120.570 -0.875 0.000 2.312 114 I HA 0.262 4.431 4.170 -0.001 0.000 0.291 114 I C -0.169 175.568 176.117 -0.635 0.000 1.031 114 I CA -0.434 60.524 61.300 -0.569 0.000 1.293 114 I CB 0.801 38.538 38.000 -0.439 0.000 1.403 114 I HN 0.490 nan 8.210 nan 0.000 0.484 115 I N 6.438 126.841 120.570 -0.279 0.000 2.359 115 I HA 0.259 4.428 4.170 -0.001 0.000 0.284 115 I C 0.435 176.490 176.117 -0.102 0.000 1.018 115 I CA -0.669 60.507 61.300 -0.206 0.000 1.173 115 I CB 1.169 39.134 38.000 -0.058 0.000 1.326 115 I HN 0.449 nan 8.210 nan 0.000 0.462 116 K N 5.769 126.113 120.400 -0.094 0.000 2.273 116 K HA 0.516 4.835 4.320 -0.001 0.000 0.287 116 K C 0.453 177.019 176.600 -0.057 0.000 1.089 116 K CA -0.040 56.232 56.287 -0.026 0.000 0.909 116 K CB 0.834 33.353 32.500 0.030 0.000 1.123 116 K HN 0.801 nan 8.250 nan 0.000 0.473 117 A N 5.653 128.487 122.820 0.023 0.000 2.508 117 A HA 0.283 4.602 4.320 -0.001 0.000 0.250 117 A C -0.211 177.534 177.584 0.268 0.000 1.208 117 A CA -0.325 51.779 52.037 0.112 0.000 0.960 117 A CB 0.374 19.462 19.000 0.147 0.000 1.099 117 A HN 0.591 nan 8.150 nan 0.000 0.542 118 L N 0.446 121.783 121.223 0.189 0.000 2.362 118 L HA 0.469 4.808 4.340 -0.001 0.000 0.271 118 L C 0.112 177.077 176.870 0.157 0.000 1.002 118 L CA -0.700 54.281 54.840 0.234 0.000 0.818 118 L CB 2.071 44.235 42.059 0.175 0.000 1.298 118 L HN 0.047 nan 8.230 nan 0.000 0.420 119 S N 0.777 116.604 115.700 0.212 0.000 2.606 119 S HA 0.094 4.564 4.470 -0.001 0.000 0.257 119 S C 1.303 175.940 174.600 0.063 0.000 1.327 119 S CA 0.103 58.362 58.200 0.098 0.000 0.984 119 S CB 1.218 64.515 63.200 0.161 0.000 0.941 119 S HN 0.903 nan 8.310 nan 0.000 0.576 120 G N 1.240 110.050 108.800 0.016 0.000 2.485 120 G HA2 -0.251 3.709 3.960 -0.001 0.000 0.221 120 G HA3 -0.251 3.709 3.960 -0.001 0.000 0.221 120 G C 0.922 175.860 174.900 0.064 0.000 1.115 120 G CA 1.154 46.277 45.100 0.038 0.000 0.751 120 G HN 0.851 nan 8.290 nan 0.000 0.567 121 D N -0.468 119.971 120.400 0.065 0.000 2.349 121 D HA 0.181 4.820 4.640 -0.001 0.000 0.224 121 D C 1.720 178.067 176.300 0.078 0.000 1.029 121 D CA 0.819 54.858 54.000 0.066 0.000 0.879 121 D CB -0.587 40.245 40.800 0.054 0.000 0.906 121 D HN 0.557 nan 8.370 nan 0.000 0.528 122 G N -0.070 108.788 108.800 0.096 0.000 2.157 122 G HA2 -0.245 3.714 3.960 -0.001 0.000 0.248 122 G HA3 -0.245 3.714 3.960 -0.001 0.000 0.248 122 G C 0.264 175.229 174.900 0.108 0.000 0.979 122 G CA 0.475 45.635 45.100 0.100 0.000 0.650 122 G HN 0.898 nan 8.290 nan 0.000 0.529 123 S N -0.792 114.979 115.700 0.119 0.000 2.621 123 S HA 0.948 5.417 4.470 -0.001 0.000 0.302 123 S C 0.135 174.832 174.600 0.162 0.000 1.093 123 S CA 0.348 58.623 58.200 0.125 0.000 1.017 123 S CB 2.781 66.031 63.200 0.083 0.000 1.077 123 S HN 1.889 nan 8.310 nan 0.000 0.517 124 G N 0.324 109.190 108.800 0.108 0.000 2.677 124 G HA2 0.517 4.477 3.960 -0.001 0.000 0.291 124 G HA3 0.517 4.477 3.960 -0.001 0.000 0.291 124 G C -1.677 173.022 174.900 -0.336 0.000 1.435 124 G CA -0.883 44.216 45.100 -0.001 0.000 0.826 124 G HN 0.748 nan 8.290 nan 0.000 0.491 125 E N 1.274 120.866 120.200 -1.013 0.000 2.354 125 E HA 0.057 4.406 4.350 -0.001 0.000 0.269 125 E C 1.215 177.476 176.600 -0.565 0.000 1.036 125 E CA -0.764 55.114 56.400 -0.871 0.000 0.876 125 E CB 1.675 30.587 29.700 -1.314 0.000 1.009 125 E HN 0.490 nan 8.360 nan 0.000 0.416 126 M N 3.278 122.547 119.600 -0.551 0.000 2.108 126 M HA -0.137 4.343 4.480 -0.001 0.000 0.261 126 M C 1.689 177.767 176.300 -0.369 0.000 1.066 126 M CA 2.301 57.159 55.300 -0.737 0.000 1.107 126 M CB -1.155 30.926 32.600 -0.865 0.000 1.356 126 M HN 0.728 nan 8.290 nan 0.000 0.406 127 G N -0.178 108.464 108.800 -0.264 0.000 2.503 127 G HA2 -0.268 3.692 3.960 -0.001 0.000 0.221 127 G HA3 -0.268 3.692 3.960 -0.001 0.000 0.221 127 G C 1.094 176.048 174.900 0.091 0.000 1.131 127 G CA 0.997 46.046 45.100 -0.085 0.000 0.756 127 G HN 0.572 nan 8.290 nan 0.000 0.572 128 W N 0.467 121.726 121.300 -0.068 0.000 2.418 128 W HA 0.204 4.863 4.660 -0.001 0.000 0.292 128 W C 2.465 178.970 176.519 -0.024 0.000 1.213 128 W CA -0.147 57.178 57.345 -0.034 0.000 1.283 128 W CB -0.966 28.479 29.460 -0.025 0.000 1.119 128 W HN 0.210 nan 8.180 nan 0.000 0.542 129 I N 0.421 121.086 120.570 0.158 0.000 2.286 129 I HA -0.221 3.948 4.170 -0.001 0.000 0.245 129 I C 2.630 178.800 176.117 0.089 0.000 1.104 129 I CA 1.468 62.831 61.300 0.104 0.000 1.397 129 I CB -1.025 36.998 38.000 0.038 0.000 1.072 129 I HN -0.170 nan 8.210 nan 0.000 0.417 130 A N 0.931 123.774 122.820 0.038 0.000 1.873 130 A HA -0.310 4.010 4.320 -0.001 0.000 0.218 130 A C 2.387 180.022 177.584 0.085 0.000 1.193 130 A CA 2.291 54.358 52.037 0.051 0.000 0.629 130 A CB -0.650 18.352 19.000 0.004 0.000 0.826 130 A HN 0.371 nan 8.150 nan 0.000 0.447 131 K N -0.505 119.957 120.400 0.104 0.000 2.097 131 K HA -0.054 4.265 4.320 -0.001 0.000 0.206 131 K C 2.109 178.812 176.600 0.172 0.000 1.049 131 K CA 1.167 57.532 56.287 0.130 0.000 0.933 131 K CB -0.322 32.263 32.500 0.141 0.000 0.717 131 K HN 0.384 nan 8.250 nan 0.000 0.442 132 A N 1.261 124.172 122.820 0.151 0.000 1.902 132 A HA -0.134 4.186 4.320 -0.001 0.000 0.217 132 A C 2.046 179.745 177.584 0.191 0.000 1.181 132 A CA 1.432 53.557 52.037 0.147 0.000 0.623 132 A CB -0.538 18.528 19.000 0.110 0.000 0.818 132 A HN 0.336 nan 8.150 nan 0.000 0.443 133 I N -0.828 119.843 120.570 0.169 0.000 2.179 133 I HA -0.282 3.887 4.170 -0.001 0.000 0.242 133 I C 2.784 179.027 176.117 0.211 0.000 1.088 133 I CA 1.509 62.913 61.300 0.174 0.000 1.357 133 I CB -0.365 37.730 38.000 0.159 0.000 1.051 133 I HN 0.311 nan 8.210 nan 0.000 0.409 134 R N -0.445 120.178 120.500 0.205 0.000 2.090 134 R HA -0.181 4.158 4.340 -0.001 0.000 0.228 134 R C 2.382 178.817 176.300 0.225 0.000 1.110 134 R CA 1.346 57.578 56.100 0.220 0.000 0.973 134 R CB -0.644 29.686 30.300 0.050 0.000 0.869 134 R HN 0.289 nan 8.270 nan 0.000 0.440 135 Y N 1.798 122.164 120.300 0.110 0.000 2.114 135 Y HA -0.304 4.245 4.550 -0.001 0.000 0.282 135 Y C 2.429 178.384 175.900 0.092 0.000 1.165 135 Y CA 1.589 59.752 58.100 0.105 0.000 1.148 135 Y CB -0.430 38.090 38.460 0.099 0.000 0.972 135 Y HN 0.079 nan 8.280 nan 0.000 0.504 136 A N -0.894 122.103 122.820 0.296 0.000 1.908 136 A HA -0.175 4.144 4.320 -0.001 0.000 0.218 136 A C 2.356 179.998 177.584 0.097 0.000 1.181 136 A CA 2.097 54.219 52.037 0.143 0.000 0.627 136 A CB -1.331 17.742 19.000 0.122 0.000 0.818 136 A HN 0.335 nan 8.150 nan 0.000 0.445 137 V N 0.564 120.552 119.914 0.124 0.000 2.295 137 V HA -0.215 3.905 4.120 -0.001 0.000 0.246 137 V C 1.885 178.015 176.094 0.060 0.000 1.049 137 V CA 2.296 64.644 62.300 0.080 0.000 1.024 137 V CB -0.678 31.210 31.823 0.108 0.000 0.648 137 V HN 0.506 nan 8.190 nan 0.000 0.447 138 D N -2.206 118.236 120.400 0.070 0.000 2.333 138 D HA -0.030 4.610 4.640 -0.001 0.000 0.208 138 D C 0.644 176.886 176.300 -0.097 0.000 0.984 138 D CA -0.095 53.902 54.000 -0.005 0.000 0.873 138 D CB -0.064 40.732 40.800 -0.006 0.000 0.935 138 D HN 0.571 nan 8.370 nan 0.000 0.521 139 W N 2.533 123.632 121.300 -0.335 0.000 2.193 139 W HA 0.086 4.745 4.660 -0.001 0.000 0.338 139 W C 0.095 176.461 176.519 -0.255 0.000 1.310 139 W CA 0.146 57.254 57.345 -0.396 0.000 1.243 139 W CB 0.530 29.662 29.460 -0.546 0.000 1.165 139 W HN -0.333 nan 8.180 nan 0.000 0.566 140 R N 4.520 124.310 120.500 -1.182 0.000 2.575 140 R HA 0.414 4.753 4.340 -0.001 0.000 0.293 140 R C 0.338 175.611 176.300 -1.711 0.000 0.983 140 R CA -0.678 54.750 56.100 -1.119 0.000 0.887 140 R CB 1.178 31.140 30.300 -0.564 0.000 1.184 140 R HN 0.766 nan 8.270 nan 0.000 0.445 141 G N 1.984 109.888 108.800 -1.493 0.000 2.588 141 G HA2 0.228 4.188 3.960 -0.001 0.000 0.278 141 G HA3 0.228 4.188 3.960 -0.001 0.000 0.278 141 G C -1.360 173.315 174.900 -0.375 0.000 1.307 141 G CA -0.788 43.795 45.100 -0.861 0.000 1.016 141 G HN 0.270 nan 8.290 nan 0.000 0.503 142 P HA -0.033 nan 4.420 nan 0.000 0.218 142 P C 0.896 178.146 177.300 -0.084 0.000 1.148 142 P CA 1.227 64.280 63.100 -0.080 0.000 0.822 142 P CB 0.268 31.968 31.700 -0.001 0.000 0.784 143 K N -1.353 119.000 120.400 -0.078 0.000 2.437 143 K HA 0.395 4.714 4.320 -0.001 0.000 0.205 143 K C 1.047 177.590 176.600 -0.093 0.000 1.026 143 K CA 0.537 56.785 56.287 -0.065 0.000 1.153 143 K CB -0.282 32.201 32.500 -0.028 0.000 0.863 143 K HN 0.152 nan 8.250 nan 0.000 0.502 144 G N 0.679 109.383 108.800 -0.161 0.000 2.157 144 G HA2 -0.273 3.687 3.960 -0.001 0.000 0.239 144 G HA3 -0.273 3.687 3.960 -0.001 0.000 0.239 144 G C -0.472 174.325 174.900 -0.171 0.000 0.982 144 G CA -0.247 44.747 45.100 -0.178 0.000 0.650 144 G HN 0.339 nan 8.290 nan 0.000 0.527 145 E N 0.646 120.752 120.200 -0.155 0.000 2.534 145 E HA 0.385 4.734 4.350 -0.001 0.000 0.264 145 E C 0.754 177.326 176.600 -0.047 0.000 0.981 145 E CA 0.941 57.315 56.400 -0.043 0.000 0.948 145 E CB 0.297 30.053 29.700 0.093 0.000 0.934 145 E HN 0.646 nan 8.360 nan 0.000 0.459 146 Q N 1.302 121.157 119.800 0.092 0.000 2.451 146 Q HA 0.474 4.813 4.340 -0.001 0.000 0.281 146 Q C -0.702 175.414 176.000 0.192 0.000 1.099 146 Q CA -0.861 55.031 55.803 0.148 0.000 0.806 146 Q CB 2.123 30.886 28.738 0.041 0.000 1.419 146 Q HN 0.443 nan 8.270 nan 0.000 0.427 147 M N 1.169 120.878 119.600 0.181 0.000 2.216 147 M HA 0.301 4.780 4.480 -0.001 0.000 0.356 147 M C 0.544 176.877 176.300 0.054 0.000 1.205 147 M CA 0.370 55.721 55.300 0.085 0.000 1.122 147 M CB 0.754 33.371 32.600 0.028 0.000 1.571 147 M HN 0.443 nan 8.290 nan 0.000 0.464 148 R N 2.669 123.195 120.500 0.043 0.000 2.437 148 R HA 0.434 4.773 4.340 -0.001 0.000 0.257 148 R C -0.655 175.666 176.300 0.034 0.000 0.927 148 R CA 0.214 56.332 56.100 0.031 0.000 1.078 148 R CB 0.443 30.760 30.300 0.028 0.000 1.161 148 R HN 0.562 nan 8.270 nan 0.000 0.529 149 I N 1.812 122.406 120.570 0.038 0.000 2.607 149 I HA 0.369 4.538 4.170 -0.001 0.000 0.290 149 I C -0.542 175.602 176.117 0.045 0.000 1.129 149 I CA -1.090 60.236 61.300 0.044 0.000 1.042 149 I CB 2.336 40.361 38.000 0.043 0.000 1.242 149 I HN -0.056 nan 8.210 nan 0.000 0.421 150 I N 1.439 122.043 120.570 0.056 0.000 2.740 150 I HA 0.814 4.983 4.170 -0.001 0.000 0.303 150 I C -0.678 175.479 176.117 0.067 0.000 1.044 150 I CA -0.457 60.881 61.300 0.064 0.000 1.064 150 I CB 2.386 40.433 38.000 0.079 0.000 1.249 150 I HN 0.473 nan 8.210 nan 0.000 0.433 151 T N 5.133 119.727 114.554 0.065 0.000 2.912 151 T HA 0.716 5.065 4.350 -0.001 0.000 0.299 151 T C -0.988 173.760 174.700 0.081 0.000 1.052 151 T CA -0.591 61.550 62.100 0.068 0.000 0.996 151 T CB 1.458 70.357 68.868 0.051 0.000 1.070 151 T HN 0.698 nan 8.240 nan 0.000 0.465 152 M N 2.268 121.923 119.600 0.091 0.000 2.484 152 M HA 0.441 4.921 4.480 -0.001 0.000 0.289 152 M C -0.439 175.921 176.300 0.100 0.000 1.206 152 M CA -0.713 54.651 55.300 0.107 0.000 0.892 152 M CB 2.796 35.468 32.600 0.120 0.000 1.712 152 M HN 0.491 nan 8.290 nan 0.000 0.462 153 S N 2.668 118.435 115.700 0.111 0.000 2.668 153 S HA 0.450 4.919 4.470 -0.001 0.000 0.244 153 S C -0.954 173.653 174.600 0.012 0.000 1.140 153 S CA -0.576 57.671 58.200 0.077 0.000 1.134 153 S CB -0.276 63.028 63.200 0.174 0.000 0.954 153 S HN 0.496 nan 8.310 nan 0.000 0.490 154 L N -2.145 119.108 121.223 0.050 0.000 2.359 154 L HA 1.129 5.468 4.340 -0.001 0.000 0.256 154 L C -0.287 176.651 176.870 0.112 0.000 1.026 154 L CA -0.752 54.133 54.840 0.075 0.000 0.828 154 L CB 1.105 43.252 42.059 0.146 0.000 1.406 154 L HN 0.064 nan 8.230 nan 0.000 0.413 155 G N -1.500 107.393 108.800 0.155 0.000 2.677 155 G HA2 0.740 4.700 3.960 -0.001 0.000 0.291 155 G HA3 0.740 4.700 3.960 -0.001 0.000 0.291 155 G C -1.445 173.335 174.900 -0.199 0.000 1.435 155 G CA -0.281 44.876 45.100 0.095 0.000 0.826 155 G HN 1.037 nan 8.290 nan 0.000 0.491 156 G N -0.798 107.541 108.800 -0.770 0.000 2.695 156 G HA2 0.754 4.713 3.960 -0.001 0.000 0.290 156 G HA3 0.754 4.713 3.960 -0.001 0.000 0.290 156 G C -2.210 172.223 174.900 -0.778 0.000 1.410 156 G CA -1.071 43.116 45.100 -1.520 0.000 0.844 156 G HN 0.369 nan 8.290 nan 0.000 0.478 157 P HA 0.104 nan 4.420 nan 0.000 0.235 157 P C 0.394 177.726 177.300 0.052 0.000 1.177 157 P CA 0.568 63.549 63.100 -0.198 0.000 0.785 157 P CB 0.436 32.007 31.700 -0.216 0.000 0.885 158 T N 1.160 115.752 114.554 0.064 0.000 2.767 158 T HA 0.257 4.606 4.350 -0.001 0.000 0.284 158 T C -0.453 174.164 174.700 -0.137 0.000 0.973 158 T CA -0.349 61.788 62.100 0.062 0.000 0.996 158 T CB 1.199 70.152 68.868 0.143 0.000 0.927 158 T HN -0.129 nan 8.240 nan 0.000 0.456 159 D N 2.511 122.572 120.400 -0.566 0.000 2.312 159 D HA 0.375 5.014 4.640 -0.001 0.000 0.252 159 D C -0.192 175.994 176.300 -0.190 0.000 1.150 159 D CA -0.043 53.528 54.000 -0.716 0.000 0.870 159 D CB 0.608 40.997 40.800 -0.685 0.000 1.153 159 D HN 0.578 nan 8.370 nan 0.000 0.457 160 S N 1.712 117.386 115.700 -0.045 0.000 2.595 160 S HA 0.290 4.759 4.470 -0.001 0.000 0.281 160 S C 0.879 175.498 174.600 0.031 0.000 1.117 160 S CA -0.834 57.364 58.200 -0.003 0.000 0.873 160 S CB 1.730 64.923 63.200 -0.012 0.000 1.108 160 S HN 0.501 nan 8.310 nan 0.000 0.477 161 E N 0.832 121.037 120.200 0.008 0.000 2.085 161 E HA -0.238 4.112 4.350 -0.001 0.000 0.194 161 E C 1.649 178.242 176.600 -0.012 0.000 0.994 161 E CA 1.649 58.047 56.400 -0.003 0.000 0.801 161 E CB -0.127 29.561 29.700 -0.020 0.000 0.743 161 E HN 0.837 nan 8.360 nan 0.000 0.453 162 E N -0.044 120.147 120.200 -0.016 0.000 2.051 162 E HA -0.214 4.135 4.350 -0.001 0.000 0.192 162 E C 2.167 178.764 176.600 -0.006 0.000 0.991 162 E CA 1.031 57.416 56.400 -0.025 0.000 0.799 162 E CB -0.053 29.625 29.700 -0.038 0.000 0.748 162 E HN 0.241 nan 8.360 nan 0.000 0.449 163 L N 0.197 121.431 121.223 0.019 0.000 2.072 163 L HA -0.109 4.230 4.340 -0.001 0.000 0.205 163 L C 2.240 179.156 176.870 0.078 0.000 1.079 163 L CA 2.054 56.940 54.840 0.076 0.000 0.752 163 L CB -0.578 41.564 42.059 0.138 0.000 0.906 163 L HN 0.249 nan 8.230 nan 0.000 0.436 164 H N -1.346 117.609 119.070 -0.193 0.000 2.389 164 H HA -0.156 4.400 4.556 -0.001 0.000 0.299 164 H C 1.517 176.674 175.328 -0.284 0.000 1.081 164 H CA 1.152 56.844 56.048 -0.594 0.000 1.345 164 H CB 0.369 29.665 29.762 -0.776 0.000 1.393 164 H HN 0.369 nan 8.280 nan 0.000 0.520 165 D N 0.238 120.610 120.400 -0.047 0.000 2.144 165 D HA -0.125 4.514 4.640 -0.001 0.000 0.199 165 D C 2.168 178.477 176.300 0.015 0.000 0.984 165 D CA 1.066 55.031 54.000 -0.059 0.000 0.834 165 D CB -0.362 40.402 40.800 -0.061 0.000 0.955 165 D HN 0.502 nan 8.370 nan 0.000 0.465 166 A N 0.413 123.256 122.820 0.037 0.000 1.902 166 A HA -0.128 4.192 4.320 -0.001 0.000 0.217 166 A C 2.524 180.202 177.584 0.157 0.000 1.181 166 A CA 1.132 53.228 52.037 0.098 0.000 0.623 166 A CB -0.738 18.313 19.000 0.086 0.000 0.818 166 A HN 0.141 nan 8.150 nan 0.000 0.443 167 V N 0.240 120.231 119.914 0.128 0.000 2.287 167 V HA -0.305 3.814 4.120 -0.001 0.000 0.248 167 V C 2.472 178.631 176.094 0.108 0.000 1.053 167 V CA 2.488 64.873 62.300 0.141 0.000 1.027 167 V CB -0.693 31.237 31.823 0.178 0.000 0.646 167 V HN 0.574 nan 8.190 nan 0.000 0.447 168 K N -1.080 119.360 120.400 0.066 0.000 2.097 168 K HA -0.208 4.111 4.320 -0.001 0.000 0.206 168 K C 2.181 178.819 176.600 0.064 0.000 1.049 168 K CA 1.827 58.124 56.287 0.017 0.000 0.933 168 K CB -0.402 32.045 32.500 -0.089 0.000 0.717 168 K HN 0.530 nan 8.250 nan 0.000 0.442 169 Y N 1.667 121.953 120.300 -0.024 0.000 2.165 169 Y HA -0.287 4.262 4.550 -0.001 0.000 0.286 169 Y C 2.221 178.122 175.900 0.001 0.000 1.155 169 Y CA 1.387 59.479 58.100 -0.013 0.000 1.164 169 Y CB -0.437 38.019 38.460 -0.007 0.000 0.978 169 Y HN 0.058 nan 8.280 nan 0.000 0.513 170 A N -0.624 122.230 122.820 0.057 0.000 1.845 170 A HA -0.184 4.135 4.320 -0.001 0.000 0.215 170 A C 2.360 179.910 177.584 -0.057 0.000 1.195 170 A CA 2.310 54.335 52.037 -0.019 0.000 0.616 170 A CB -1.391 17.653 19.000 0.074 0.000 0.832 170 A HN 0.308 nan 8.150 nan 0.000 0.443 171 V N 1.049 120.954 119.914 -0.014 0.000 2.515 171 V HA -0.209 3.910 4.120 -0.001 0.000 0.250 171 V C 2.931 178.993 176.094 -0.053 0.000 1.058 171 V CA 2.298 64.585 62.300 -0.022 0.000 1.064 171 V CB -0.722 31.099 31.823 -0.003 0.000 0.675 171 V HN 0.831 nan 8.190 nan 0.000 0.461 172 S N -0.122 115.534 115.700 -0.073 0.000 2.461 172 S HA -0.068 4.402 4.470 -0.001 0.000 0.228 172 S C 1.389 175.912 174.600 -0.129 0.000 1.005 172 S CA 0.847 58.995 58.200 -0.086 0.000 0.942 172 S CB -0.410 62.749 63.200 -0.069 0.000 0.776 172 S HN 0.625 nan 8.310 nan 0.000 0.514 173 N N 2.572 121.151 118.700 -0.201 0.000 2.322 173 N HA 0.153 4.893 4.740 -0.001 0.000 0.216 173 N C -0.584 174.850 175.510 -0.127 0.000 1.144 173 N CA 0.022 52.943 53.050 -0.216 0.000 0.830 173 N CB -0.286 37.962 38.487 -0.399 0.000 1.034 173 N HN 0.338 nan 8.380 nan 0.000 0.484 174 N N 0.165 118.815 118.700 -0.084 0.000 2.738 174 N HA -0.149 4.590 4.740 -0.001 0.000 0.249 174 N C -1.089 174.403 175.510 -0.030 0.000 1.047 174 N CA 0.465 53.487 53.050 -0.047 0.000 0.707 174 N CB -1.243 37.219 38.487 -0.041 0.000 0.937 174 N HN 0.010 nan 8.380 nan 0.000 0.545 175 V N 0.635 120.532 119.914 -0.028 0.000 2.409 175 V HA 0.282 4.401 4.120 -0.001 0.000 0.291 175 V C 0.534 176.641 176.094 0.022 0.000 1.020 175 V CA -0.650 61.651 62.300 0.001 0.000 0.848 175 V CB 2.069 33.893 31.823 0.002 0.000 0.990 175 V HN 0.194 nan 8.190 nan 0.000 0.430 176 S N 3.769 119.492 115.700 0.038 0.000 2.528 176 S HA 0.408 4.878 4.470 -0.001 0.000 0.277 176 S C -0.103 174.535 174.600 0.064 0.000 1.297 176 S CA -0.385 57.848 58.200 0.056 0.000 1.052 176 S CB 1.193 64.434 63.200 0.069 0.000 0.917 176 S HN 0.491 nan 8.310 nan 0.000 0.492 177 V N 5.263 125.220 119.914 0.071 0.000 2.313 177 V HA 0.329 4.448 4.120 -0.001 0.000 0.278 177 V C 0.207 176.355 176.094 0.089 0.000 1.017 177 V CA -0.513 61.838 62.300 0.086 0.000 0.823 177 V CB 0.910 32.794 31.823 0.102 0.000 1.010 177 V HN 0.671 nan 8.190 nan 0.000 0.443 181 A N 0.934 123.729 122.820 -0.041 0.000 2.462 181 A HA 0.589 4.908 4.320 -0.001 0.000 0.243 181 A C 0.944 178.470 177.584 -0.097 0.000 1.076 181 A CA 0.539 52.537 52.037 -0.065 0.000 0.773 181 A CB 0.035 18.997 19.000 -0.063 0.000 1.010 181 A HN 2.312 nan 8.150 nan 0.000 0.493 182 G N 1.692 110.443 108.800 -0.082 0.000 2.503 182 G HA2 0.385 4.344 3.960 -0.001 0.000 0.257 182 G HA3 0.385 4.344 3.960 -0.001 0.000 0.257 182 G C 0.300 175.136 174.900 -0.108 0.000 1.214 182 G CA -0.241 44.813 45.100 -0.077 0.000 0.839 182 G HN 1.033 nan 8.290 nan 0.000 0.559 193 E N 0.266 120.190 120.200 -0.459 0.000 2.333 193 E HA 0.014 4.363 4.350 -0.001 0.000 0.198 193 E C -0.071 175.952 176.600 -0.961 0.000 1.007 193 E CA 1.469 57.406 56.400 -0.772 0.000 0.845 193 E CB 0.020 29.061 29.700 -1.099 0.000 0.766 193 E HN 0.489 nan 8.360 nan 0.000 0.507 194 F N -1.603 118.216 119.950 -0.218 0.000 2.764 194 F HA 0.483 5.009 4.527 -0.001 0.000 0.310 194 F C 1.464 177.097 175.800 -0.278 0.000 1.124 194 F CA 0.047 57.903 58.000 -0.240 0.000 1.252 194 F CB -0.113 38.780 39.000 -0.179 0.000 1.010 194 F HN 0.022 nan 8.300 nan 0.000 0.518 195 A N -0.639 122.020 122.820 -0.268 0.000 1.908 195 A HA -0.124 4.196 4.320 -0.001 0.000 0.218 195 A C 0.188 177.350 177.584 -0.703 0.000 1.181 195 A CA 1.497 53.228 52.037 -0.511 0.000 0.627 195 A CB -0.701 17.878 19.000 -0.702 0.000 0.818 195 A HN 0.308 nan 8.150 nan 0.000 0.445 196 Y N -1.597 118.566 120.300 -0.229 0.000 2.377 196 Y HA 0.426 4.975 4.550 -0.001 0.000 0.339 196 Y C -1.787 174.112 175.900 -0.002 0.000 1.011 196 Y CA -2.257 55.688 58.100 -0.258 0.000 1.093 196 Y CB 1.466 39.784 38.460 -0.238 0.000 1.201 196 Y HN 0.048 nan 8.280 nan 0.000 0.455 197 P HA 0.079 nan 4.420 nan 0.000 0.255 197 P C 0.762 178.005 177.300 -0.094 0.000 1.248 197 P CA 0.634 63.756 63.100 0.038 0.000 0.807 197 P CB 0.280 32.166 31.700 0.311 0.000 1.150 198 A N 1.174 123.927 122.820 -0.111 0.000 1.972 198 A HA -0.020 4.299 4.320 -0.001 0.000 0.219 198 A C 2.304 179.797 177.584 -0.153 0.000 1.169 198 A CA 1.733 53.717 52.037 -0.088 0.000 0.635 198 A CB -1.308 17.640 19.000 -0.086 0.000 0.810 198 A HN 0.247 nan 8.150 nan 0.000 0.446 199 A N -1.587 121.023 122.820 -0.351 0.000 2.168 199 A HA 0.195 4.515 4.320 -0.001 0.000 0.215 199 A C 0.404 177.903 177.584 -0.142 0.000 1.152 199 A CA 0.053 51.892 52.037 -0.330 0.000 0.716 199 A CB -0.475 18.146 19.000 -0.632 0.000 0.794 199 A HN 0.415 nan 8.150 nan 0.000 0.465 200 Y N 0.519 120.805 120.300 -0.023 0.000 2.526 200 Y HA 0.038 4.587 4.550 -0.001 0.000 0.330 200 Y C 1.475 177.386 175.900 0.019 0.000 1.156 200 Y CA -0.213 57.861 58.100 -0.045 0.000 1.419 200 Y CB -0.032 38.347 38.460 -0.133 0.000 1.250 200 Y HN 0.409 nan 8.280 nan 0.000 0.540 201 N N 1.919 120.757 118.700 0.229 0.000 2.192 201 N HA -0.221 4.518 4.740 -0.001 0.000 0.188 201 N C 1.134 176.685 175.510 0.069 0.000 1.013 201 N CA 1.844 54.967 53.050 0.121 0.000 0.863 201 N CB 0.193 38.746 38.487 0.110 0.000 0.990 201 N HN 0.695 nan 8.380 nan 0.000 0.430 202 E N -0.787 119.485 120.200 0.120 0.000 2.204 202 E HA 0.025 4.375 4.350 -0.001 0.000 0.194 202 E C -0.002 176.619 176.600 0.035 0.000 0.989 202 E CA 0.255 56.690 56.400 0.057 0.000 0.824 202 E CB 0.167 29.928 29.700 0.103 0.000 0.756 202 E HN 0.097 nan 8.360 nan 0.000 0.477 203 V N 1.700 121.668 119.914 0.091 0.000 2.649 203 V HA 0.092 4.211 4.120 -0.001 0.000 0.292 203 V C 0.417 176.539 176.094 0.046 0.000 1.055 203 V CA -0.375 61.976 62.300 0.086 0.000 1.023 203 V CB 1.140 33.041 31.823 0.130 0.000 0.992 203 V HN 0.122 nan 8.190 nan 0.000 0.480 204 I N 4.430 125.041 120.570 0.069 0.000 2.347 204 I HA 0.341 4.510 4.170 -0.001 0.000 0.294 204 I C 0.661 176.830 176.117 0.087 0.000 1.090 204 I CA 0.236 61.601 61.300 0.109 0.000 1.314 204 I CB 0.651 38.749 38.000 0.163 0.000 1.423 204 I HN 0.676 nan 8.210 nan 0.000 0.503 205 A N 7.183 130.047 122.820 0.073 0.000 2.274 205 A HA 0.670 4.989 4.320 -0.001 0.000 0.309 205 A C -0.362 177.245 177.584 0.039 0.000 1.226 205 A CA -0.411 51.650 52.037 0.041 0.000 0.853 205 A CB 0.716 19.725 19.000 0.015 0.000 1.146 205 A HN 0.473 nan 8.150 nan 0.000 0.518 206 V N 2.892 122.821 119.914 0.026 0.000 2.448 206 V HA 0.669 4.788 4.120 -0.001 0.000 0.295 206 V C 0.902 176.995 176.094 -0.002 0.000 1.025 206 V CA -0.044 62.267 62.300 0.019 0.000 0.859 206 V CB 1.375 33.215 31.823 0.028 0.000 0.988 206 V HN 1.117 nan 8.190 nan 0.000 0.431 207 G N 2.671 111.467 108.800 -0.007 0.000 2.613 207 G HA2 0.808 4.768 3.960 -0.001 0.000 0.303 207 G HA3 0.808 4.768 3.960 -0.001 0.000 0.303 207 G C -0.683 174.206 174.900 -0.018 0.000 1.312 207 G CA -0.266 44.817 45.100 -0.027 0.000 1.036 207 G HN 1.100 nan 8.290 nan 0.000 0.513 208 A N -1.105 121.693 122.820 -0.037 0.000 2.386 208 A HA 0.807 5.126 4.320 -0.001 0.000 0.311 208 A C -0.285 177.278 177.584 -0.035 0.000 1.068 208 A CA -0.351 51.669 52.037 -0.030 0.000 0.743 208 A CB 1.687 20.657 19.000 -0.050 0.000 1.258 208 A HN 1.908 nan 8.150 nan 0.000 0.429 209 V N -0.538 119.376 119.914 -0.001 0.000 3.126 209 V HA 0.847 4.967 4.120 -0.001 0.000 0.314 209 V C -0.434 175.596 176.094 -0.107 0.000 1.138 209 V CA -0.623 61.658 62.300 -0.032 0.000 1.034 209 V CB 1.738 33.580 31.823 0.032 0.000 1.075 209 V HN 0.999 nan 8.190 nan 0.000 0.442 210 D N -0.062 120.258 120.400 -0.133 0.000 2.511 210 D HA 0.325 4.964 4.640 -0.001 0.000 0.276 210 D C 0.451 176.600 176.300 -0.252 0.000 1.220 210 D CA -0.581 53.266 54.000 -0.255 0.000 1.077 210 D CB 0.299 41.015 40.800 -0.140 0.000 1.126 210 D HN 0.342 nan 8.370 nan 0.000 0.583 211 F N -0.638 119.304 119.950 -0.013 0.000 2.661 211 F HA 0.087 4.613 4.527 -0.001 0.000 0.298 211 F C 1.384 177.134 175.800 -0.083 0.000 1.137 211 F CA 0.276 58.248 58.000 -0.046 0.000 1.454 211 F CB -0.287 38.706 39.000 -0.013 0.000 1.103 211 F HN 0.194 nan 8.300 nan 0.000 0.577 212 D N 0.380 120.828 120.400 0.080 0.000 2.319 212 D HA 0.098 4.738 4.640 -0.001 0.000 0.230 212 D C 1.054 177.331 176.300 -0.038 0.000 1.094 212 D CA 0.290 54.300 54.000 0.017 0.000 0.856 212 D CB -0.049 40.770 40.800 0.032 0.000 0.915 212 D HN 0.213 nan 8.370 nan 0.000 0.517 213 L N 0.046 121.209 121.223 -0.100 0.000 3.678 213 L HA -0.311 4.029 4.340 -0.001 0.000 0.425 213 L C 0.161 177.102 176.870 0.118 0.000 1.240 213 L CA 0.773 55.537 54.840 -0.127 0.000 0.876 213 L CB -1.640 40.265 42.059 -0.257 0.000 1.766 213 L HN 0.057 nan 8.230 nan 0.000 0.917 214 R N -0.175 120.378 120.500 0.088 0.000 2.787 214 R HA 0.823 5.162 4.340 -0.001 0.000 0.271 214 R C -0.043 176.237 176.300 -0.033 0.000 0.993 214 R CA -1.069 55.120 56.100 0.150 0.000 0.993 214 R CB 1.628 31.993 30.300 0.109 0.000 1.155 214 R HN 0.061 nan 8.270 nan 0.000 0.486 215 L N 0.677 121.792 121.223 -0.180 0.000 2.421 215 L HA 0.413 4.752 4.340 -0.001 0.000 0.263 215 L C 0.304 177.104 176.870 -0.117 0.000 1.122 215 L CA -0.316 54.370 54.840 -0.256 0.000 0.804 215 L CB 1.311 43.095 42.059 -0.458 0.000 1.150 215 L HN 0.715 nan 8.230 nan 0.000 0.457 216 S N -1.570 114.076 115.700 -0.091 0.000 2.540 216 S HA 0.277 4.747 4.470 -0.001 0.000 0.275 216 S C -0.057 174.535 174.600 -0.014 0.000 1.123 216 S CA -0.819 57.365 58.200 -0.027 0.000 0.907 216 S CB 1.879 65.088 63.200 0.016 0.000 1.081 216 S HN 0.593 nan 8.310 nan 0.000 0.476 217 D N 1.207 121.616 120.400 0.016 0.000 2.133 217 D HA -0.088 4.552 4.640 -0.001 0.000 0.195 217 D C 1.256 177.586 176.300 0.049 0.000 0.997 217 D CA 1.494 55.507 54.000 0.022 0.000 0.840 217 D CB -0.303 40.522 40.800 0.041 0.000 0.947 217 D HN 0.607 nan 8.370 nan 0.000 0.452 218 F N 0.895 120.821 119.950 -0.041 0.000 2.234 218 F HA -0.123 4.404 4.527 -0.001 0.000 0.299 218 F C 2.228 178.002 175.800 -0.043 0.000 1.087 218 F CA 1.753 59.731 58.000 -0.037 0.000 1.340 218 F CB -0.387 38.594 39.000 -0.032 0.000 1.031 218 F HN -0.011 nan 8.300 nan 0.000 0.500 219 T N -2.608 111.851 114.554 -0.158 0.000 3.107 219 T HA 0.156 4.505 4.350 -0.001 0.000 0.249 219 T C 0.624 175.214 174.700 -0.183 0.000 1.096 219 T CA -0.353 61.612 62.100 -0.226 0.000 1.012 219 T CB -1.087 67.721 68.868 -0.100 0.000 0.977 219 T HN 0.184 nan 8.240 nan 0.000 0.527 220 N N 1.320 119.931 118.700 -0.147 0.000 2.381 220 N HA 0.323 5.063 4.740 -0.001 0.000 0.241 220 N C -0.381 175.050 175.510 -0.131 0.000 1.279 220 N CA 0.185 53.155 53.050 -0.132 0.000 0.896 220 N CB 0.656 39.078 38.487 -0.109 0.000 1.118 220 N HN 0.161 nan 8.380 nan 0.000 0.438 221 T N -0.213 114.276 114.554 -0.109 0.000 2.906 221 T HA 0.308 4.657 4.350 -0.001 0.000 0.295 221 T C -0.185 174.471 174.700 -0.074 0.000 1.075 221 T CA -0.769 61.276 62.100 -0.093 0.000 1.005 221 T CB 0.951 69.766 68.868 -0.089 0.000 1.136 221 T HN 0.418 nan 8.240 nan 0.000 0.498 222 N N 1.366 120.025 118.700 -0.067 0.000 2.205 222 N HA 0.124 4.863 4.740 -0.001 0.000 0.201 222 N C -0.035 175.435 175.510 -0.067 0.000 1.128 222 N CA -0.103 52.910 53.050 -0.060 0.000 0.867 222 N CB 0.577 39.030 38.487 -0.057 0.000 0.996 222 N HN 0.587 nan 8.380 nan 0.000 0.503 223 E N 1.682 121.836 120.200 -0.076 0.000 2.408 223 E HA 0.021 4.371 4.350 -0.001 0.000 0.259 223 E C -0.439 176.128 176.600 -0.055 0.000 1.110 223 E CA 0.206 56.556 56.400 -0.083 0.000 0.929 223 E CB 0.510 30.157 29.700 -0.089 0.000 0.971 223 E HN 0.061 nan 8.360 nan 0.000 0.438 224 E N 2.791 122.961 120.200 -0.050 0.000 2.070 224 E HA 0.214 4.563 4.350 -0.001 0.000 0.282 224 E C -0.265 176.333 176.600 -0.002 0.000 1.104 224 E CA -0.172 56.217 56.400 -0.018 0.000 0.876 224 E CB 0.019 29.712 29.700 -0.012 0.000 1.055 224 E HN 0.395 nan 8.360 nan 0.000 0.401 225 I N -0.677 119.899 120.570 0.009 0.000 2.577 225 I HA 0.361 4.531 4.170 -0.001 0.000 0.305 225 I C 0.238 176.389 176.117 0.057 0.000 0.986 225 I CA -0.681 60.633 61.300 0.024 0.000 1.189 225 I CB 1.667 39.673 38.000 0.010 0.000 1.355 225 I HN 0.225 nan 8.210 nan 0.000 0.476 226 D N 3.189 123.637 120.400 0.081 0.000 2.338 226 D HA 0.361 5.001 4.640 -0.001 0.000 0.208 226 D C 0.193 176.537 176.300 0.073 0.000 0.997 226 D CA 1.023 55.098 54.000 0.124 0.000 0.880 226 D CB 1.581 42.515 40.800 0.223 0.000 0.980 226 D HN 0.560 nan 8.370 nan 0.000 0.509 227 I N 0.095 120.694 120.570 0.048 0.000 2.961 227 I HA 0.130 4.300 4.170 -0.001 0.000 0.303 227 I C -1.898 174.227 176.117 0.014 0.000 1.505 227 I CA -0.853 60.458 61.300 0.018 0.000 0.964 227 I CB 2.229 40.218 38.000 -0.017 0.000 1.348 227 I HN -0.260 nan 8.210 nan 0.000 0.508 228 V N 2.109 122.031 119.914 0.015 0.000 3.001 228 V HA 1.074 5.194 4.120 -0.001 0.000 0.314 228 V C -0.546 175.506 176.094 -0.070 0.000 1.099 228 V CA -0.096 62.222 62.300 0.031 0.000 0.989 228 V CB 1.275 33.169 31.823 0.118 0.000 1.040 228 V HN 1.068 nan 8.190 nan 0.000 0.434 229 A N 2.841 125.630 122.820 -0.051 0.000 2.593 229 A HA 1.013 5.333 4.320 -0.001 0.000 0.290 229 A C -3.262 174.294 177.584 -0.046 0.000 1.126 229 A CA -1.877 50.034 52.037 -0.211 0.000 0.695 229 A CB 1.692 20.537 19.000 -0.258 0.000 1.290 229 A HN 0.707 nan 8.150 nan 0.000 0.414 230 P HA 0.331 nan 4.420 nan 0.000 0.271 230 P C 0.561 177.757 177.300 -0.173 0.000 1.216 230 P CA 0.692 63.678 63.100 -0.191 0.000 0.771 230 P CB 0.940 32.510 31.700 -0.217 0.000 0.864 231 G N 1.438 110.151 108.800 -0.145 0.000 3.581 231 G HA2 0.218 4.177 3.960 -0.001 0.000 0.248 231 G HA3 0.218 4.177 3.960 -0.001 0.000 0.248 231 G C -0.568 174.304 174.900 -0.046 0.000 1.037 231 G CA 0.097 45.173 45.100 -0.040 0.000 0.902 231 G HN 0.397 nan 8.290 nan 0.000 0.512 232 V N 1.012 120.814 119.914 -0.187 0.000 2.409 232 V HA 0.672 4.792 4.120 -0.001 0.000 0.291 232 V C 1.018 177.037 176.094 -0.125 0.000 1.020 232 V CA 0.118 62.340 62.300 -0.130 0.000 0.848 232 V CB 0.872 32.609 31.823 -0.143 0.000 0.990 232 V HN 0.767 nan 8.190 nan 0.000 0.430 233 G N 5.342 114.169 108.800 0.044 0.000 2.298 233 G HA2 -0.182 3.778 3.960 -0.001 0.000 0.287 233 G HA3 -0.182 3.778 3.960 -0.001 0.000 0.287 233 G C -0.173 174.879 174.900 0.253 0.000 1.075 233 G CA -0.354 44.835 45.100 0.149 0.000 0.960 233 G HN 0.497 nan 8.290 nan 0.000 0.502 234 I N 0.781 121.493 120.570 0.237 0.000 2.291 234 I HA 0.210 4.380 4.170 -0.001 0.000 0.292 234 I C 0.955 177.268 176.117 0.326 0.000 1.064 234 I CA -0.580 60.919 61.300 0.332 0.000 1.269 234 I CB 0.630 38.850 38.000 0.367 0.000 1.418 234 I HN 0.173 nan 8.210 nan 0.000 0.485 235 K N 4.300 124.851 120.400 0.252 0.000 2.322 235 K HA 0.428 4.748 4.320 -0.001 0.000 0.283 235 K C 0.209 176.843 176.600 0.057 0.000 1.042 235 K CA -0.065 56.333 56.287 0.186 0.000 0.958 235 K CB 1.256 33.829 32.500 0.122 0.000 0.984 235 K HN 0.567 nan 8.250 nan 0.000 0.473 236 S N 0.757 116.440 115.700 -0.027 0.000 2.752 236 S HA 0.340 4.809 4.470 -0.001 0.000 0.284 236 S C -0.984 173.644 174.600 0.048 0.000 1.189 236 S CA -0.848 57.216 58.200 -0.226 0.000 0.835 236 S CB 1.011 63.643 63.200 -0.946 0.000 1.192 236 S HN 0.677 nan 8.310 nan 0.000 0.506 237 T N 0.498 115.006 114.554 -0.077 0.000 2.903 237 T HA 0.487 4.836 4.350 -0.001 0.000 0.314 237 T C -0.703 174.001 174.700 0.006 0.000 1.078 237 T CA 0.253 62.207 62.100 -0.243 0.000 1.114 237 T CB 0.356 68.823 68.868 -0.668 0.000 0.987 237 T HN 0.575 nan 8.240 nan 0.000 0.548 238 Y N -0.182 120.022 120.300 -0.160 0.000 2.853 238 Y HA 0.490 5.039 4.550 -0.001 0.000 0.326 238 Y C -0.702 175.225 175.900 0.044 0.000 1.384 238 Y CA -1.619 56.482 58.100 0.001 0.000 1.077 238 Y CB 1.066 39.571 38.460 0.074 0.000 1.395 238 Y HN 0.764 nan 8.280 nan 0.000 0.451 239 L N 2.286 123.354 121.223 -0.258 0.000 2.482 239 L HA 0.091 4.430 4.340 -0.001 0.000 0.273 239 L C -0.079 176.792 176.870 0.002 0.000 1.228 239 L CA 0.610 55.365 54.840 -0.141 0.000 0.827 239 L CB 0.047 41.967 42.059 -0.231 0.000 1.099 239 L HN 0.731 nan 8.230 nan 0.000 0.494 240 D N 1.118 121.498 120.400 -0.033 0.000 2.723 240 D HA -0.186 4.453 4.640 -0.001 0.000 0.236 240 D C 0.561 176.797 176.300 -0.107 0.000 1.138 240 D CA 1.074 55.045 54.000 -0.049 0.000 0.676 240 D CB -1.014 39.781 40.800 -0.008 0.000 1.069 240 D HN 0.761 nan 8.370 nan 0.000 0.430 241 S N -2.845 112.717 115.700 -0.230 0.000 3.380 241 S HA -0.189 4.280 4.470 -0.001 0.000 0.300 241 S C 0.975 175.308 174.600 -0.446 0.000 1.255 241 S CA 1.194 59.045 58.200 -0.583 0.000 0.963 241 S CB -1.128 61.833 63.200 -0.398 0.000 1.106 241 S HN 0.869 nan 8.310 nan 0.000 0.629 242 G N -1.023 107.656 108.800 -0.202 0.000 2.857 242 G HA2 0.732 4.691 3.960 -0.001 0.000 0.217 242 G HA3 0.732 4.691 3.960 -0.001 0.000 0.217 242 G C -0.958 173.681 174.900 -0.435 0.000 1.357 242 G CA -0.689 44.314 45.100 -0.163 0.000 1.033 242 G HN 0.274 nan 8.290 nan 0.000 0.571 243 Y N -1.428 119.015 120.300 0.238 0.000 2.553 243 Y HA 0.680 5.229 4.550 -0.001 0.000 0.347 243 Y C 0.262 176.225 175.900 0.105 0.000 1.019 243 Y CA -0.618 57.594 58.100 0.186 0.000 1.032 243 Y CB 2.509 41.040 38.460 0.119 0.000 1.284 243 Y HN 0.770 nan 8.280 nan 0.000 0.466 244 A N 1.202 124.144 122.820 0.203 0.000 2.539 244 A HA 0.649 4.968 4.320 -0.001 0.000 0.296 244 A C -1.540 176.126 177.584 0.138 0.000 1.073 244 A CA -0.846 51.169 52.037 -0.036 0.000 0.700 244 A CB 1.834 20.443 19.000 -0.652 0.000 1.296 244 A HN 0.730 nan 8.150 nan 0.000 0.405 245 E N 2.125 122.364 120.200 0.066 0.000 2.092 245 E HA 0.581 4.930 4.350 -0.001 0.000 0.271 245 E C -1.442 175.187 176.600 0.049 0.000 0.919 245 E CA -0.324 56.151 56.400 0.125 0.000 0.760 245 E CB 0.557 30.319 29.700 0.104 0.000 1.106 245 E HN 0.588 nan 8.360 nan 0.000 0.408 246 L N 2.703 123.949 121.223 0.038 0.000 2.334 246 L HA 0.536 4.876 4.340 -0.001 0.000 0.273 246 L C -0.259 176.656 176.870 0.074 0.000 1.013 246 L CA -0.963 53.860 54.840 -0.029 0.000 0.816 246 L CB 2.116 43.974 42.059 -0.335 0.000 1.278 246 L HN 0.423 nan 8.230 nan 0.000 0.431 247 S N 0.549 116.329 115.700 0.134 0.000 2.521 247 S HA 0.921 5.390 4.470 -0.001 0.000 0.295 247 S C -0.195 174.600 174.600 0.324 0.000 1.098 247 S CA -0.653 57.650 58.200 0.173 0.000 0.999 247 S CB 2.044 65.326 63.200 0.138 0.000 1.034 247 S HN 0.962 nan 8.310 nan 0.000 0.483 248 G N 0.900 109.838 108.800 0.229 0.000 2.386 248 G HA2 0.282 4.241 3.960 -0.001 0.000 0.302 248 G HA3 0.282 4.241 3.960 -0.001 0.000 0.302 248 G C 0.246 175.139 174.900 -0.012 0.000 1.629 248 G CA -0.522 44.668 45.100 0.151 0.000 0.917 248 G HN 0.439 nan 8.290 nan 0.000 0.676 249 T N 1.206 115.664 114.554 -0.159 0.000 2.685 249 T HA -0.156 4.193 4.350 -0.001 0.000 0.268 249 T C 2.719 177.384 174.700 -0.057 0.000 1.034 249 T CA 2.807 64.829 62.100 -0.130 0.000 1.149 249 T CB -0.240 68.510 68.868 -0.197 0.000 0.860 249 T HN 1.337 nan 8.240 nan 0.000 0.449 250 A N 0.545 123.337 122.820 -0.046 0.000 2.172 250 A HA 0.113 4.433 4.320 -0.001 0.000 0.216 250 A C 1.908 179.532 177.584 0.067 0.000 1.154 250 A CA 0.916 52.958 52.037 0.007 0.000 0.701 250 A CB -0.588 18.413 19.000 0.001 0.000 0.789 250 A HN 0.399 nan 8.150 nan 0.000 0.465 251 M N -0.702 118.942 119.600 0.074 0.000 2.561 251 M HA 0.240 4.719 4.480 -0.001 0.000 0.238 251 M C 1.933 178.373 176.300 0.232 0.000 1.131 251 M CA 0.802 56.182 55.300 0.135 0.000 1.046 251 M CB -0.141 32.543 32.600 0.139 0.000 1.532 251 M HN 0.397 nan 8.290 nan 0.000 0.497 252 A N -0.018 122.895 122.820 0.156 0.000 1.874 252 A HA 0.176 4.496 4.320 -0.001 0.000 0.214 252 A C 2.384 180.088 177.584 0.199 0.000 1.189 252 A CA 1.393 53.531 52.037 0.168 0.000 0.615 252 A CB -0.928 18.096 19.000 0.039 0.000 0.830 252 A HN 0.419 nan 8.150 nan 0.000 0.443 253 A N 0.530 123.420 122.820 0.116 0.000 1.903 253 A HA -0.117 4.203 4.320 -0.001 0.000 0.219 253 A C 0.147 177.785 177.584 0.089 0.000 1.191 253 A CA 2.156 54.245 52.037 0.087 0.000 0.638 253 A CB -1.787 17.253 19.000 0.066 0.000 0.823 253 A HN 0.446 nan 8.150 nan 0.000 0.451 254 P HA -0.112 nan 4.420 nan 0.000 0.220 254 P C 0.647 177.938 177.300 -0.014 0.000 1.148 254 P CA 1.483 64.580 63.100 -0.005 0.000 0.803 254 P CB -0.226 31.425 31.700 -0.083 0.000 0.782 255 H N -1.472 117.608 119.070 0.018 0.000 2.387 255 H HA -0.081 4.475 4.556 -0.001 0.000 0.299 255 H C 1.783 177.109 175.328 -0.003 0.000 1.099 255 H CA 1.158 57.214 56.048 0.013 0.000 1.315 255 H CB -0.999 28.764 29.762 0.002 0.000 1.380 255 H HN -0.068 nan 8.280 nan 0.000 0.513 256 V N 0.379 120.368 119.914 0.125 0.000 2.453 256 V HA -0.180 3.940 4.120 -0.001 0.000 0.247 256 V C 2.508 178.635 176.094 0.056 0.000 1.048 256 V CA 1.386 63.722 62.300 0.059 0.000 1.049 256 V CB -0.835 31.012 31.823 0.040 0.000 0.672 256 V HN 0.575 nan 8.190 nan 0.000 0.457 257 A N 0.739 123.591 122.820 0.054 0.000 1.877 257 A HA -0.072 4.247 4.320 -0.001 0.000 0.216 257 A C 2.429 180.038 177.584 0.042 0.000 1.186 257 A CA 1.936 54.000 52.037 0.045 0.000 0.620 257 A CB -1.277 17.744 19.000 0.035 0.000 0.822 257 A HN 0.499 nan 8.150 nan 0.000 0.443 258 G N -0.488 108.335 108.800 0.038 0.000 2.418 258 G HA2 -0.010 3.950 3.960 -0.001 0.000 0.217 258 G HA3 -0.010 3.950 3.960 -0.001 0.000 0.217 258 G C 1.751 176.695 174.900 0.072 0.000 1.158 258 G CA 1.517 46.647 45.100 0.049 0.000 0.771 258 G HN 0.828 nan 8.290 nan 0.000 0.545 259 A N 0.560 123.423 122.820 0.073 0.000 1.940 259 A HA 0.053 4.373 4.320 -0.001 0.000 0.219 259 A C 2.429 180.047 177.584 0.056 0.000 1.176 259 A CA 1.303 53.379 52.037 0.066 0.000 0.631 259 A CB -0.390 18.633 19.000 0.037 0.000 0.814 259 A HN 0.372 nan 8.150 nan 0.000 0.446 260 L N -0.976 120.278 121.223 0.051 0.000 2.083 260 L HA -0.207 4.133 4.340 -0.001 0.000 0.209 260 L C 3.086 179.987 176.870 0.053 0.000 1.083 260 L CA 1.006 55.875 54.840 0.049 0.000 0.752 260 L CB -0.540 41.550 42.059 0.051 0.000 0.899 260 L HN 0.461 nan 8.230 nan 0.000 0.433 261 A N 0.230 123.083 122.820 0.055 0.000 1.933 261 A HA -0.144 4.175 4.320 -0.001 0.000 0.218 261 A C 2.222 179.845 177.584 0.065 0.000 1.175 261 A CA 1.275 53.344 52.037 0.054 0.000 0.628 261 A CB -0.571 18.457 19.000 0.046 0.000 0.814 261 A HN 0.369 nan 8.150 nan 0.000 0.444 262 L N -0.803 120.470 121.223 0.084 0.000 2.027 262 L HA -0.161 4.178 4.340 -0.001 0.000 0.206 262 L C 2.485 179.404 176.870 0.082 0.000 1.074 262 L CA 1.296 56.199 54.840 0.105 0.000 0.745 262 L CB -0.668 41.479 42.059 0.147 0.000 0.898 262 L HN 0.327 nan 8.230 nan 0.000 0.433 263 I N 0.111 120.721 120.570 0.067 0.000 2.179 263 I HA -0.304 3.866 4.170 -0.001 0.000 0.242 263 I C 2.493 178.647 176.117 0.062 0.000 1.088 263 I CA 1.499 62.834 61.300 0.059 0.000 1.357 263 I CB -0.192 37.832 38.000 0.041 0.000 1.051 263 I HN 0.147 nan 8.210 nan 0.000 0.409 264 I N 0.689 121.292 120.570 0.055 0.000 2.163 264 I HA -0.325 3.844 4.170 -0.001 0.000 0.243 264 I C 2.241 178.394 176.117 0.059 0.000 1.085 264 I CA 1.402 62.732 61.300 0.050 0.000 1.347 264 I CB -0.595 37.429 38.000 0.041 0.000 1.044 264 I HN 0.305 nan 8.210 nan 0.000 0.408 265 N N 1.059 119.795 118.700 0.061 0.000 2.058 265 N HA -0.166 4.573 4.740 -0.001 0.000 0.191 265 N C 1.856 177.410 175.510 0.073 0.000 1.037 265 N CA 1.662 54.749 53.050 0.062 0.000 0.848 265 N CB -0.632 37.891 38.487 0.059 0.000 1.021 265 N HN 0.364 nan 8.380 nan 0.000 0.422 266 L N -1.184 120.086 121.223 0.078 0.000 2.093 266 L HA 0.210 4.550 4.340 -0.001 0.000 0.208 266 L C 2.034 178.967 176.870 0.105 0.000 1.085 266 L CA 1.828 56.717 54.840 0.080 0.000 0.755 266 L CB -0.945 41.158 42.059 0.073 0.000 0.904 266 L HN 0.007 nan 8.230 nan 0.000 0.435 267 A N -0.188 122.711 122.820 0.131 0.000 1.930 267 A HA -0.053 4.267 4.320 -0.001 0.000 0.215 267 A C 2.210 179.963 177.584 0.282 0.000 1.176 267 A CA 1.127 53.302 52.037 0.230 0.000 0.632 267 A CB -0.534 18.590 19.000 0.207 0.000 0.819 267 A HN 0.564 nan 8.150 nan 0.000 0.445 268 E N -0.257 120.037 120.200 0.157 0.000 2.110 268 E HA -0.220 4.130 4.350 -0.001 0.000 0.193 268 E C 1.544 178.226 176.600 0.137 0.000 0.988 268 E CA 1.162 57.642 56.400 0.134 0.000 0.804 268 E CB -0.140 29.603 29.700 0.072 0.000 0.745 268 E HN 0.622 nan 8.360 nan 0.000 0.458 269 D N 0.568 121.032 120.400 0.107 0.000 2.097 269 D HA -0.111 4.529 4.640 -0.001 0.000 0.197 269 D C 1.930 178.274 176.300 0.073 0.000 0.984 269 D CA 1.521 55.567 54.000 0.077 0.000 0.826 269 D CB -0.097 40.738 40.800 0.058 0.000 0.973 269 D HN 0.112 nan 8.370 nan 0.000 0.460 270 A N -0.481 122.384 122.820 0.075 0.000 1.883 270 A HA -0.138 4.182 4.320 -0.001 0.000 0.217 270 A C 2.153 179.692 177.584 -0.076 0.000 1.186 270 A CA 1.217 53.242 52.037 -0.020 0.000 0.624 270 A CB -1.189 17.775 19.000 -0.060 0.000 0.822 270 A HN 0.340 nan 8.150 nan 0.000 0.444 271 F N -0.649 119.311 119.950 0.016 0.000 2.661 271 F HA 0.067 4.594 4.527 -0.001 0.000 0.298 271 F C 0.782 176.591 175.800 0.014 0.000 1.137 271 F CA 0.917 58.926 58.000 0.016 0.000 1.454 271 F CB 0.199 39.208 39.000 0.016 0.000 1.103 271 F HN 0.045 nan 8.300 nan 0.000 0.577 272 K N 1.523 122.015 120.400 0.154 0.000 3.077 272 K HA -0.239 4.080 4.320 -0.001 0.000 0.264 272 K C -0.300 176.361 176.600 0.102 0.000 1.008 272 K CA 0.845 57.192 56.287 0.099 0.000 0.740 272 K CB -1.834 30.702 32.500 0.059 0.000 1.273 272 K HN 0.641 nan 8.250 nan 0.000 0.477 273 R N -3.158 117.412 120.500 0.117 0.000 2.728 273 R HA 0.408 4.748 4.340 -0.001 0.000 0.274 273 R C -0.929 175.400 176.300 0.049 0.000 1.032 273 R CA -0.927 55.217 56.100 0.073 0.000 0.866 273 R CB 0.495 30.836 30.300 0.068 0.000 1.263 273 R HN -0.114 nan 8.270 nan 0.000 0.475 274 S N 1.097 116.809 115.700 0.019 0.000 2.562 274 S HA 0.316 4.785 4.470 -0.001 0.000 0.281 274 S C -0.093 174.487 174.600 -0.033 0.000 1.333 274 S CA -0.343 57.857 58.200 -0.001 0.000 1.052 274 S CB 0.234 63.432 63.200 -0.004 0.000 0.884 274 S HN 0.298 nan 8.310 nan 0.000 0.506 275 L N 2.426 123.620 121.223 -0.048 0.000 2.362 275 L HA 0.459 4.798 4.340 -0.001 0.000 0.271 275 L C 0.602 177.436 176.870 -0.060 0.000 1.002 275 L CA -0.740 54.042 54.840 -0.096 0.000 0.818 275 L CB 1.980 43.950 42.059 -0.148 0.000 1.298 275 L HN 0.726 nan 8.230 nan 0.000 0.420 276 S N 0.234 115.897 115.700 -0.062 0.000 2.600 276 S HA 0.054 4.523 4.470 -0.001 0.000 0.265 276 S C 0.941 175.529 174.600 -0.021 0.000 1.325 276 S CA -0.388 57.789 58.200 -0.039 0.000 1.002 276 S CB 1.213 64.390 63.200 -0.037 0.000 0.921 276 S HN 0.768 nan 8.310 nan 0.000 0.554 277 E N 1.028 121.223 120.200 -0.009 0.000 2.130 277 E HA -0.180 4.169 4.350 -0.001 0.000 0.196 277 E C 1.759 178.387 176.600 0.046 0.000 0.998 277 E CA 1.979 58.389 56.400 0.016 0.000 0.806 277 E CB -0.849 28.853 29.700 0.004 0.000 0.738 277 E HN 0.833 nan 8.360 nan 0.000 0.459 278 T N 0.948 115.517 114.554 0.026 0.000 2.684 278 T HA -0.162 4.188 4.350 -0.001 0.000 0.267 278 T C 1.705 176.455 174.700 0.084 0.000 1.036 278 T CA 1.693 63.826 62.100 0.056 0.000 1.148 278 T CB -0.202 68.679 68.868 0.022 0.000 0.863 278 T HN 0.317 nan 8.240 nan 0.000 0.436 279 E N 0.267 120.471 120.200 0.007 0.000 2.110 279 E HA -0.070 4.279 4.350 -0.001 0.000 0.193 279 E C 2.175 178.756 176.600 -0.032 0.000 0.988 279 E CA 0.675 57.046 56.400 -0.048 0.000 0.804 279 E CB -0.093 29.519 29.700 -0.146 0.000 0.745 279 E HN 0.310 nan 8.360 nan 0.000 0.458 280 I N 0.512 121.084 120.570 0.003 0.000 2.226 280 I HA -0.258 3.911 4.170 -0.001 0.000 0.245 280 I C 2.273 178.426 176.117 0.061 0.000 1.100 280 I CA 1.316 62.630 61.300 0.024 0.000 1.374 280 I CB -1.046 36.974 38.000 0.033 0.000 1.057 280 I HN 0.197 nan 8.210 nan 0.000 0.413 281 Y N 2.211 122.507 120.300 -0.008 0.000 2.128 281 Y HA -0.280 4.269 4.550 -0.001 0.000 0.284 281 Y C 2.579 178.482 175.900 0.005 0.000 1.154 281 Y CA 2.086 60.188 58.100 0.003 0.000 1.149 281 Y CB -0.396 38.068 38.460 0.007 0.000 0.976 281 Y HN 0.120 nan 8.280 nan 0.000 0.505 282 A N 0.202 122.971 122.820 -0.085 0.000 1.902 282 A HA -0.218 4.101 4.320 -0.001 0.000 0.217 282 A C 2.062 179.569 177.584 -0.129 0.000 1.181 282 A CA 1.743 53.695 52.037 -0.142 0.000 0.623 282 A CB -0.648 18.344 19.000 -0.012 0.000 0.818 282 A HN 0.577 nan 8.150 nan 0.000 0.443 283 Q N -0.867 118.893 119.800 -0.066 0.000 2.181 283 Q HA -0.165 4.174 4.340 -0.001 0.000 0.205 283 Q C 2.036 178.003 176.000 -0.056 0.000 0.980 283 Q CA 1.449 57.238 55.803 -0.024 0.000 0.862 283 Q CB -0.604 28.144 28.738 0.018 0.000 0.905 283 Q HN 0.651 nan 8.270 nan 0.000 0.429 284 L N -0.337 120.818 121.223 -0.112 0.000 2.044 284 L HA -0.076 4.263 4.340 -0.001 0.000 0.205 284 L C 2.144 178.910 176.870 -0.174 0.000 1.075 284 L CA 1.191 55.956 54.840 -0.126 0.000 0.747 284 L CB -0.512 41.479 42.059 -0.114 0.000 0.903 284 L HN -0.086 nan 8.230 nan 0.000 0.435 285 V N 1.097 120.830 119.914 -0.301 0.000 2.490 285 V HA -0.251 3.868 4.120 -0.001 0.000 0.250 285 V C 2.725 178.740 176.094 -0.133 0.000 1.061 285 V CA 1.990 64.134 62.300 -0.261 0.000 1.064 285 V CB -1.026 30.563 31.823 -0.390 0.000 0.670 285 V HN 0.654 nan 8.190 nan 0.000 0.461 286 R N 0.881 121.318 120.500 -0.105 0.000 2.316 286 R HA -0.035 4.304 4.340 -0.001 0.000 0.202 286 R C 1.471 177.748 176.300 -0.039 0.000 1.029 286 R CA 0.993 57.062 56.100 -0.052 0.000 1.018 286 R CB -0.165 30.122 30.300 -0.021 0.000 0.888 286 R HN 0.376 nan 8.270 nan 0.000 0.471 287 R N 0.617 121.085 120.500 -0.052 0.000 2.700 287 R HA 0.342 4.681 4.340 -0.001 0.000 0.377 287 R C -0.876 175.392 176.300 -0.053 0.000 1.130 287 R CA -0.052 56.022 56.100 -0.043 0.000 1.055 287 R CB 1.682 31.959 30.300 -0.039 0.000 1.387 287 R HN 0.161 nan 8.270 nan 0.000 0.580 288 A N 0.367 123.161 122.820 -0.044 0.000 2.331 288 A HA 0.524 4.844 4.320 -0.001 0.000 0.320 288 A C -0.354 177.239 177.584 0.015 0.000 1.138 288 A CA -0.481 51.541 52.037 -0.025 0.000 0.790 288 A CB 1.318 20.299 19.000 -0.032 0.000 1.206 288 A HN 0.065 nan 8.150 nan 0.000 0.470 289 T N 5.113 119.705 114.554 0.064 0.000 2.743 289 T HA 0.503 4.852 4.350 -0.001 0.000 0.292 289 T C -2.662 172.093 174.700 0.091 0.000 0.972 289 T CA -0.894 61.249 62.100 0.072 0.000 0.967 289 T CB 0.968 69.891 68.868 0.092 0.000 0.926 289 T HN 0.413 nan 8.240 nan 0.000 0.459 290 P HA 0.252 nan 4.420 nan 0.000 0.268 290 P C 0.331 177.645 177.300 0.023 0.000 1.205 290 P CA -0.153 62.978 63.100 0.051 0.000 0.771 290 P CB 0.613 32.329 31.700 0.026 0.000 0.858 291 I N 0.949 121.529 120.570 0.017 0.000 3.462 291 I HA 0.168 4.338 4.170 -0.001 0.000 0.290 291 I C 1.533 177.491 176.117 -0.264 0.000 1.236 291 I CA 0.744 61.987 61.300 -0.096 0.000 1.418 291 I CB -0.232 37.740 38.000 -0.048 0.000 1.102 291 I HN 0.626 nan 8.210 nan 0.000 0.441 292 G N 0.701 109.374 108.800 -0.212 0.000 2.205 292 G HA2 -0.193 3.767 3.960 -0.001 0.000 0.180 292 G HA3 -0.193 3.767 3.960 -0.001 0.000 0.180 292 G C 0.112 174.848 174.900 -0.273 0.000 1.004 292 G CA -0.683 44.264 45.100 -0.255 0.000 0.670 292 G HN 0.105 nan 8.290 nan 0.000 0.496 293 F N 2.270 122.222 119.950 0.003 0.000 2.375 293 F HA 0.587 5.113 4.527 -0.001 0.000 0.313 293 F C 1.669 177.474 175.800 0.008 0.000 1.176 293 F CA 0.164 58.166 58.000 0.004 0.000 1.142 293 F CB 0.274 39.276 39.000 0.005 0.000 1.275 293 F HN 0.158 nan 8.300 nan 0.000 0.544 294 T N -1.277 113.417 114.554 0.233 0.000 2.802 294 T HA 0.344 4.693 4.350 -0.001 0.000 0.305 294 T C 1.029 175.795 174.700 0.109 0.000 1.053 294 T CA -0.284 61.889 62.100 0.123 0.000 1.058 294 T CB 0.901 69.820 68.868 0.086 0.000 0.988 294 T HN 0.700 nan 8.240 nan 0.000 0.539 295 A N 0.735 123.600 122.820 0.074 0.000 2.015 295 A HA -0.022 4.297 4.320 -0.001 0.000 0.219 295 A C 2.365 179.979 177.584 0.051 0.000 1.163 295 A CA 1.089 53.165 52.037 0.064 0.000 0.646 295 A CB -0.890 18.142 19.000 0.053 0.000 0.806 295 A HN 0.810 nan 8.150 nan 0.000 0.448 296 Q N -0.015 119.809 119.800 0.039 0.000 2.096 296 Q HA -0.068 4.271 4.340 -0.001 0.000 0.204 296 Q C 2.222 178.225 176.000 0.004 0.000 0.982 296 Q CA 2.052 57.866 55.803 0.018 0.000 0.850 296 Q CB -0.651 28.094 28.738 0.011 0.000 0.901 296 Q HN 0.662 nan 8.270 nan 0.000 0.422 297 A N 0.544 123.370 122.820 0.010 0.000 1.935 297 A HA -0.097 4.222 4.320 -0.001 0.000 0.214 297 A C 1.638 179.211 177.584 -0.017 0.000 1.178 297 A CA 1.391 53.404 52.037 -0.040 0.000 0.640 297 A CB -0.115 18.833 19.000 -0.087 0.000 0.825 297 A HN 0.497 nan 8.150 nan 0.000 0.447 298 E N -2.104 118.133 120.200 0.062 0.000 2.601 298 E HA 0.413 4.762 4.350 -0.001 0.000 0.219 298 E C 1.046 177.697 176.600 0.085 0.000 0.964 298 E CA 0.366 56.826 56.400 0.101 0.000 1.050 298 E CB -0.170 29.660 29.700 0.215 0.000 1.068 298 E HN 0.620 nan 8.360 nan 0.000 0.496 299 G N 2.708 111.548 108.800 0.066 0.000 2.583 299 G HA2 -0.405 3.555 3.960 -0.001 0.000 0.292 299 G HA3 -0.405 3.555 3.960 -0.001 0.000 0.292 299 G C 0.528 175.468 174.900 0.066 0.000 1.203 299 G CA 0.340 45.477 45.100 0.063 0.000 0.987 299 G HN 0.310 nan 8.290 nan 0.000 0.554 300 N N 3.179 121.912 118.700 0.054 0.000 2.461 300 N HA 0.323 5.063 4.740 -0.001 0.000 0.188 300 N C 1.093 176.631 175.510 0.047 0.000 1.134 300 N CA 1.755 54.828 53.050 0.039 0.000 0.878 300 N CB 0.474 38.963 38.487 0.004 0.000 0.972 300 N HN 1.663 nan 8.380 nan 0.000 0.456 301 G N 0.567 109.412 108.800 0.075 0.000 2.331 301 G HA2 -0.088 3.872 3.960 -0.001 0.000 0.402 301 G HA3 -0.088 3.872 3.960 -0.001 0.000 0.402 301 G C -1.608 173.379 174.900 0.145 0.000 1.275 301 G CA -0.979 44.192 45.100 0.117 0.000 1.003 301 G HN 0.064 nan 8.290 nan 0.000 0.500 302 F N 0.532 120.499 119.950 0.027 0.000 2.396 302 F HA 0.684 5.211 4.527 -0.001 0.000 0.343 302 F C 0.662 176.463 175.800 0.002 0.000 1.104 302 F CA -1.071 56.939 58.000 0.017 0.000 1.161 302 F CB 1.285 40.300 39.000 0.025 0.000 1.146 302 F HN 0.541 nan 8.300 nan 0.000 0.522 303 L N 6.156 126.880 121.223 -0.830 0.000 2.562 303 L HA 0.216 4.555 4.340 -0.001 0.000 0.271 303 L C -0.034 176.584 176.870 -0.419 0.000 1.167 303 L CA 0.535 55.055 54.840 -0.533 0.000 0.917 303 L CB -0.209 41.540 42.059 -0.517 0.000 1.187 303 L HN 0.742 nan 8.230 nan 0.000 0.482 304 T N 2.654 117.131 114.554 -0.128 0.000 3.141 304 T HA 0.315 4.665 4.350 -0.001 0.000 0.377 304 T C 1.145 175.827 174.700 -0.030 0.000 1.258 304 T CA -0.593 61.502 62.100 -0.009 0.000 1.263 304 T CB 0.001 68.915 68.868 0.078 0.000 1.066 304 T HN 0.545 nan 8.240 nan 0.000 0.546 305 L N 0.918 122.114 121.223 -0.046 0.000 2.191 305 L HA 0.010 4.350 4.340 -0.001 0.000 0.212 305 L C 1.932 178.785 176.870 -0.028 0.000 1.103 305 L CA 1.138 55.955 54.840 -0.039 0.000 0.769 305 L CB -0.101 41.933 42.059 -0.042 0.000 0.908 305 L HN 0.554 nan 8.230 nan 0.000 0.438 306 D N -0.828 119.554 120.400 -0.030 0.000 2.325 306 D HA -0.028 4.612 4.640 -0.001 0.000 0.225 306 D C 1.694 177.982 176.300 -0.020 0.000 1.096 306 D CA 0.035 54.019 54.000 -0.026 0.000 0.844 306 D CB 0.342 41.121 40.800 -0.035 0.000 0.925 306 D HN 0.035 nan 8.370 nan 0.000 0.513 307 L N -0.224 120.989 121.223 -0.016 0.000 2.083 307 L HA -0.119 4.221 4.340 -0.001 0.000 0.209 307 L C 1.923 178.778 176.870 -0.025 0.000 1.083 307 L CA 1.453 56.283 54.840 -0.017 0.000 0.752 307 L CB -0.384 41.667 42.059 -0.013 0.000 0.899 307 L HN -0.040 nan 8.230 nan 0.000 0.433 308 V N -0.223 119.679 119.914 -0.020 0.000 2.407 308 V HA -0.210 3.910 4.120 -0.001 0.000 0.248 308 V C 2.579 178.654 176.094 -0.031 0.000 1.055 308 V CA 1.620 63.907 62.300 -0.023 0.000 1.049 308 V CB -0.679 31.140 31.823 -0.007 0.000 0.662 308 V HN 0.459 nan 8.190 nan 0.000 0.455 309 E N 0.144 120.329 120.200 -0.026 0.000 2.106 309 E HA -0.145 4.204 4.350 -0.001 0.000 0.192 309 E C 2.353 178.932 176.600 -0.035 0.000 0.984 309 E CA 0.854 57.238 56.400 -0.027 0.000 0.806 309 E CB -0.331 29.357 29.700 -0.020 0.000 0.750 309 E HN 0.532 nan 8.360 nan 0.000 0.458 310 R N 0.611 121.089 120.500 -0.036 0.000 2.120 310 R HA -0.061 4.279 4.340 -0.001 0.000 0.234 310 R C 2.523 178.787 176.300 -0.060 0.000 1.123 310 R CA 1.360 57.436 56.100 -0.041 0.000 0.975 310 R CB -0.381 29.899 30.300 -0.034 0.000 0.866 310 R HN 0.308 nan 8.270 nan 0.000 0.446 311 I N -2.113 118.413 120.570 -0.074 0.000 3.419 311 I HA 0.097 4.266 4.170 -0.001 0.000 0.286 311 I C 0.159 176.180 176.117 -0.160 0.000 1.268 311 I CA 0.093 61.323 61.300 -0.118 0.000 1.414 311 I CB -0.010 37.920 38.000 -0.117 0.000 1.074 311 I HN -0.258 nan 8.210 nan 0.000 0.457 312 T N 2.916 117.405 114.554 -0.108 0.000 2.871 312 T HA 0.275 4.625 4.350 -0.001 0.000 0.296 312 T C 1.240 175.880 174.700 -0.099 0.000 0.998 312 T CA 1.180 63.224 62.100 -0.094 0.000 1.162 312 T CB 0.581 69.423 68.868 -0.043 0.000 0.947 312 T HN 0.771 nan 8.240 nan 0.000 0.536 313 G N 3.141 111.881 108.800 -0.100 0.000 2.162 313 G HA2 -0.223 3.736 3.960 -0.001 0.000 0.260 313 G HA3 -0.223 3.736 3.960 -0.001 0.000 0.260 313 G C 0.111 174.965 174.900 -0.077 0.000 0.976 313 G CA -0.299 44.817 45.100 0.026 0.000 0.655 313 G HN 0.679 nan 8.290 nan 0.000 0.533 314 Q N -0.065 119.508 119.800 -0.378 0.000 2.456 314 Q HA 0.613 4.952 4.340 -0.001 0.000 0.234 314 Q C -0.623 175.063 176.000 -0.524 0.000 1.061 314 Q CA 0.074 55.691 55.803 -0.310 0.000 0.896 314 Q CB 0.385 28.988 28.738 -0.223 0.000 1.233 314 Q HN 0.362 nan 8.270 nan 0.000 0.506 315 F N 0.217 120.165 119.950 -0.003 0.000 2.561 315 F HA 0.370 4.897 4.527 -0.001 0.000 0.321 315 F C 1.126 176.925 175.800 -0.002 0.000 1.065 315 F CA -0.736 57.263 58.000 -0.002 0.000 0.934 315 F CB 1.577 40.575 39.000 -0.002 0.000 1.215 315 F HN 0.205 nan 8.300 nan 0.000 0.471 316 T N 0.000 114.667 114.554 0.188 0.000 3.816 316 T HA 0.000 4.349 4.350 -0.001 0.000 0.228 316 T CA 0.000 62.158 62.100 0.097 0.000 1.349 316 T CB 0.000 68.904 68.868 0.059 0.000 0.612 316 T HN 0.000 nan 8.240 nan 0.000 0.658