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 1wkh_1_B DATA FIRST_RESID 9 DATA SEQUENCE WRALLEAEKT LDSGVYNKHD LLIVRGQGAR VWDAEGNEYI DCVGGYGVAN DATA SEQUENCE LGHGNPEVVE AVKRQAETLM AMPQTLPTPM RGEFYRTLTA ILPPELNRVF DATA SEQUENCE PVNSGTEANE AALKFARAHT GRKKFVAAMR GFSGRTMGSL SVTWEPKYRE DATA SEQUENCE PFLPLVEPVE FIPYNDVEAL KRAVDEETAA VILEPVQGEG GVRPATPEFL DATA SEQUENCE RAAREITQEK GALLILDEIQ TGMGRTGKRF AFEHFGIVPD ILTLAKALGG DATA SEQUENCE GVPLGVAVMR EEVARSMPKG GHGTTFGGNP LAMAAGVAAI RYLERTRLWE DATA SEQUENCE RAAELGPWFM EKLRAIPSPK IREVRGMGLM VGLELKEKAA PYIARLEKEH DATA SEQUENCE RVLALQAGPT VIRFLPPLVI EKEDLERVVE AVRAVLA 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 9 W HA 0.000 nan 4.660 nan 0.000 0.303 9 W C 0.000 176.524 176.519 0.008 0.000 1.175 9 W CA 0.000 57.349 57.345 0.007 0.000 1.226 9 W CB 0.000 29.467 29.460 0.012 0.000 1.126 10 R N 2.063 122.096 120.500 -0.779 0.000 2.096 10 R HA 0.247 4.586 4.340 -0.003 0.000 0.235 10 R C 2.300 178.447 176.300 -0.255 0.000 1.127 10 R CA 2.959 58.631 56.100 -0.713 0.000 0.968 10 R CB -1.360 28.441 30.300 -0.832 0.000 0.861 10 R HN 0.434 nan 8.270 nan 0.000 0.440 11 A N 0.932 123.644 122.820 -0.180 0.000 1.883 11 A HA -0.012 4.307 4.320 -0.003 0.000 0.217 11 A C 2.477 180.044 177.584 -0.029 0.000 1.186 11 A CA 1.481 53.467 52.037 -0.086 0.000 0.624 11 A CB -0.379 18.585 19.000 -0.061 0.000 0.822 11 A HN 0.463 nan 8.150 nan 0.000 0.444 12 L N -1.160 120.070 121.223 0.013 0.000 2.131 12 L HA -0.155 4.183 4.340 -0.003 0.000 0.210 12 L C 2.538 179.444 176.870 0.060 0.000 1.092 12 L CA 0.974 55.843 54.840 0.048 0.000 0.759 12 L CB -0.362 41.748 42.059 0.084 0.000 0.903 12 L HN 0.495 nan 8.230 nan 0.000 0.435 13 L N 0.174 121.446 121.223 0.082 0.000 2.023 13 L HA -0.190 4.148 4.340 -0.003 0.000 0.205 13 L C 2.454 179.352 176.870 0.046 0.000 1.073 13 L CA 1.865 56.762 54.840 0.095 0.000 0.745 13 L CB -0.559 41.599 42.059 0.166 0.000 0.900 13 L HN 0.155 nan 8.230 nan 0.000 0.435 14 E N 0.083 120.288 120.200 0.008 0.000 2.118 14 E HA -0.200 4.148 4.350 -0.003 0.000 0.195 14 E C 2.021 178.627 176.600 0.011 0.000 0.992 14 E CA 1.586 57.987 56.400 0.001 0.000 0.804 14 E CB -0.401 29.283 29.700 -0.028 0.000 0.741 14 E HN 0.556 nan 8.360 nan 0.000 0.458 15 A N 0.549 123.375 122.820 0.010 0.000 1.933 15 A HA -0.203 4.115 4.320 -0.003 0.000 0.218 15 A C 2.227 179.826 177.584 0.024 0.000 1.175 15 A CA 1.705 53.751 52.037 0.014 0.000 0.628 15 A CB -0.627 18.380 19.000 0.012 0.000 0.814 15 A HN 0.457 nan 8.150 nan 0.000 0.444 16 E N -0.048 120.171 120.200 0.030 0.000 2.072 16 E HA -0.181 4.167 4.350 -0.003 0.000 0.190 16 E C 1.915 178.541 176.600 0.043 0.000 0.982 16 E CA 1.250 57.670 56.400 0.033 0.000 0.803 16 E CB -0.079 29.639 29.700 0.030 0.000 0.755 16 E HN 0.620 nan 8.360 nan 0.000 0.453 17 K N -0.241 120.187 120.400 0.046 0.000 2.026 17 K HA -0.084 4.234 4.320 -0.003 0.000 0.208 17 K C 2.252 178.881 176.600 0.048 0.000 1.048 17 K CA 1.831 58.150 56.287 0.053 0.000 0.929 17 K CB -0.153 32.377 32.500 0.050 0.000 0.713 17 K HN 0.065 nan 8.250 nan 0.000 0.439 18 T N 1.565 116.140 114.554 0.035 0.000 2.737 18 T HA -0.033 4.315 4.350 -0.003 0.000 0.265 18 T C 1.638 176.358 174.700 0.033 0.000 1.038 18 T CA 1.011 63.128 62.100 0.029 0.000 1.144 18 T CB -0.048 68.831 68.868 0.018 0.000 0.866 18 T HN 0.096 nan 8.240 nan 0.000 0.434 19 L N 0.665 121.908 121.223 0.034 0.000 2.591 19 L HA 0.224 4.563 4.340 -0.003 0.000 0.228 19 L C 0.808 177.707 176.870 0.048 0.000 1.133 19 L CA -0.151 54.710 54.840 0.035 0.000 0.880 19 L CB -0.334 41.743 42.059 0.029 0.000 1.033 19 L HN 0.206 nan 8.230 nan 0.000 0.450 20 D N -0.397 120.040 120.400 0.062 0.000 2.357 20 D HA -0.043 4.595 4.640 -0.003 0.000 0.242 20 D C 1.485 177.836 176.300 0.085 0.000 1.153 20 D CA 0.414 54.468 54.000 0.090 0.000 0.918 20 D CB 1.128 42.001 40.800 0.122 0.000 1.181 20 D HN 0.043 nan 8.370 nan 0.000 0.435 21 S N 1.859 117.618 115.700 0.098 0.000 2.442 21 S HA 0.003 4.471 4.470 -0.003 0.000 0.236 21 S C 1.796 176.422 174.600 0.043 0.000 1.007 21 S CA 0.756 58.991 58.200 0.059 0.000 0.965 21 S CB -0.492 62.734 63.200 0.043 0.000 0.773 21 S HN 1.118 nan 8.310 nan 0.000 0.504 22 G N 0.143 108.986 108.800 0.072 0.000 2.141 22 G HA2 -0.291 3.667 3.960 -0.003 0.000 0.242 22 G HA3 -0.291 3.667 3.960 -0.003 0.000 0.242 22 G C 0.662 175.563 174.900 0.003 0.000 0.982 22 G CA 0.510 45.644 45.100 0.056 0.000 0.662 22 G HN 1.508 nan 8.290 nan 0.000 0.527 23 V N -2.953 116.900 119.914 -0.102 0.000 3.573 23 V HA 0.511 4.629 4.120 -0.003 0.000 0.270 23 V C 0.904 176.806 176.094 -0.321 0.000 1.221 23 V CA 0.282 62.427 62.300 -0.259 0.000 1.163 23 V CB -0.873 30.692 31.823 -0.431 0.000 0.847 23 V HN 0.397 nan 8.190 nan 0.000 0.468 24 Y N 0.203 120.528 120.300 0.042 0.000 2.487 24 Y HA 0.504 5.052 4.550 -0.003 0.000 0.337 24 Y C 0.358 176.299 175.900 0.068 0.000 1.076 24 Y CA -0.968 57.165 58.100 0.056 0.000 1.115 24 Y CB 1.122 39.619 38.460 0.062 0.000 1.235 24 Y HN -0.028 nan 8.280 nan 0.000 0.468 25 N N 2.452 121.311 118.700 0.265 0.000 2.645 25 N HA 0.184 4.922 4.740 -0.003 0.000 0.233 25 N C -1.216 174.444 175.510 0.251 0.000 1.058 25 N CA -0.573 52.595 53.050 0.196 0.000 0.942 25 N CB 0.414 38.995 38.487 0.158 0.000 1.210 25 N HN 0.347 nan 8.380 nan 0.000 0.512 26 K N 1.899 122.424 120.400 0.208 0.000 2.276 26 K HA 0.156 4.475 4.320 -0.003 0.000 0.283 26 K C -0.058 176.690 176.600 0.246 0.000 1.044 26 K CA -0.297 56.108 56.287 0.196 0.000 0.944 26 K CB 0.841 33.413 32.500 0.120 0.000 1.012 26 K HN 0.474 nan 8.250 nan 0.000 0.472 27 H N 0.795 119.881 119.070 0.026 0.000 2.671 27 H HA -0.052 4.502 4.556 -0.003 0.000 0.372 27 H C -0.243 175.105 175.328 0.034 0.000 1.227 27 H CA -0.374 55.688 56.048 0.024 0.000 1.426 27 H CB 0.854 30.616 29.762 -0.001 0.000 1.480 27 H HN 0.557 nan 8.280 nan 0.000 0.611 28 D N 2.252 122.746 120.400 0.158 0.000 2.619 28 D HA 0.210 4.848 4.640 -0.003 0.000 0.224 28 D C -1.289 175.102 176.300 0.151 0.000 1.133 28 D CA -0.307 53.775 54.000 0.136 0.000 1.017 28 D CB -0.874 39.989 40.800 0.105 0.000 1.077 28 D HN 0.311 nan 8.370 nan 0.000 0.503 29 L N 0.182 121.487 121.223 0.136 0.000 2.947 29 L HA 0.548 4.886 4.340 -0.003 0.000 0.267 29 L C -2.118 174.771 176.870 0.033 0.000 1.004 29 L CA -1.243 53.641 54.840 0.073 0.000 0.937 29 L CB 0.682 42.732 42.059 -0.015 0.000 1.496 29 L HN -0.060 nan 8.230 nan 0.000 0.409 30 L N 2.083 123.276 121.223 -0.050 0.000 2.415 30 L HA 0.701 5.039 4.340 -0.003 0.000 0.268 30 L C -1.242 175.550 176.870 -0.130 0.000 0.984 30 L CA -0.310 54.506 54.840 -0.040 0.000 0.853 30 L CB 1.257 43.372 42.059 0.094 0.000 1.215 30 L HN 0.544 nan 8.230 nan 0.000 0.419 31 I N 6.329 126.814 120.570 -0.141 0.000 2.337 31 I HA 0.151 4.319 4.170 -0.003 0.000 0.291 31 I C 1.243 177.301 176.117 -0.098 0.000 1.046 31 I CA -0.002 61.206 61.300 -0.154 0.000 1.324 31 I CB 1.306 39.176 38.000 -0.216 0.000 1.409 31 I HN 0.589 nan 8.210 nan 0.000 0.494 32 V N 4.148 124.027 119.914 -0.060 0.000 3.263 32 V HA 0.383 4.501 4.120 -0.003 0.000 0.248 32 V C 0.844 176.914 176.094 -0.040 0.000 1.145 32 V CA 0.225 62.498 62.300 -0.045 0.000 1.107 32 V CB 0.171 31.970 31.823 -0.041 0.000 0.797 32 V HN 0.815 nan 8.190 nan 0.000 0.467 33 R N -0.826 119.678 120.500 0.006 0.000 2.734 33 R HA 0.644 4.982 4.340 -0.003 0.000 0.271 33 R C -0.940 175.427 176.300 0.112 0.000 1.021 33 R CA 0.006 56.112 56.100 0.011 0.000 0.893 33 R CB 2.075 32.343 30.300 -0.054 0.000 1.244 33 R HN 0.452 nan 8.270 nan 0.000 0.464 34 G N 0.801 109.626 108.800 0.041 0.000 2.690 34 G HA2 0.475 4.434 3.960 -0.003 0.000 0.293 34 G HA3 0.475 4.434 3.960 -0.003 0.000 0.293 34 G C -1.921 173.109 174.900 0.216 0.000 1.399 34 G CA -0.300 44.826 45.100 0.044 0.000 0.890 34 G HN 0.427 nan 8.290 nan 0.000 0.485 35 Q N 0.318 120.331 119.800 0.356 0.000 2.364 35 Q HA 0.470 4.808 4.340 -0.003 0.000 0.251 35 Q C 0.459 176.606 176.000 0.245 0.000 0.927 35 Q CA 0.405 56.379 55.803 0.285 0.000 0.924 35 Q CB 1.325 30.234 28.738 0.285 0.000 1.419 35 Q HN 2.146 nan 8.270 nan 0.000 0.427 36 G N 2.444 111.339 108.800 0.158 0.000 2.561 36 G HA2 -0.350 3.608 3.960 -0.003 0.000 0.289 36 G HA3 -0.350 3.608 3.960 -0.003 0.000 0.289 36 G C 0.284 175.234 174.900 0.083 0.000 1.169 36 G CA 0.266 45.416 45.100 0.083 0.000 0.980 36 G HN 1.254 nan 8.290 nan 0.000 0.550 37 A N 0.405 123.258 122.820 0.056 0.000 2.545 37 A HA 0.657 4.976 4.320 -0.003 0.000 0.277 37 A C 0.949 178.560 177.584 0.044 0.000 1.301 37 A CA 0.579 52.641 52.037 0.042 0.000 0.935 37 A CB 0.062 19.056 19.000 -0.010 0.000 1.093 37 A HN 0.562 nan 8.150 nan 0.000 0.519 38 R N -0.598 119.930 120.500 0.046 0.000 2.750 38 R HA 0.643 4.982 4.340 -0.003 0.000 0.281 38 R C -1.105 175.083 176.300 -0.187 0.000 0.972 38 R CA -0.569 55.436 56.100 -0.158 0.000 0.912 38 R CB 2.488 32.575 30.300 -0.355 0.000 1.187 38 R HN 0.243 nan 8.270 nan 0.000 0.464 39 V N -2.209 117.496 119.914 -0.348 0.000 3.078 39 V HA 0.680 4.798 4.120 -0.003 0.000 0.311 39 V C -1.221 174.740 176.094 -0.222 0.000 1.138 39 V CA -1.023 61.186 62.300 -0.152 0.000 1.007 39 V CB 2.695 34.414 31.823 -0.172 0.000 1.045 39 V HN 0.697 nan 8.190 nan 0.000 0.432 40 W N 1.280 122.566 121.300 -0.025 0.000 2.736 40 W HA 0.541 5.198 4.660 -0.004 0.000 0.335 40 W C -0.758 175.735 176.519 -0.044 0.000 1.059 40 W CA -0.274 57.085 57.345 0.023 0.000 1.226 40 W CB 2.396 31.841 29.460 -0.026 0.000 1.416 40 W HN 0.967 nan 8.180 nan 0.000 0.505 41 D N -0.149 120.368 120.400 0.194 0.000 2.466 41 D HA 0.375 5.013 4.640 -0.003 0.000 0.262 41 D C 0.945 177.166 176.300 -0.132 0.000 1.177 41 D CA -0.566 53.418 54.000 -0.027 0.000 1.035 41 D CB 0.492 41.271 40.800 -0.035 0.000 1.105 41 D HN 0.278 nan 8.370 nan 0.000 0.551 42 A N -0.562 122.037 122.820 -0.368 0.000 2.216 42 A HA -0.123 4.195 4.320 -0.003 0.000 0.214 42 A C 1.450 178.657 177.584 -0.628 0.000 1.160 42 A CA 0.880 52.616 52.037 -0.501 0.000 0.725 42 A CB -0.701 17.919 19.000 -0.633 0.000 0.784 42 A HN 0.633 nan 8.150 nan 0.000 0.472 43 E N -1.823 118.047 120.200 -0.550 0.000 2.474 43 E HA 0.275 4.624 4.350 -0.003 0.000 0.195 43 E C 1.162 177.701 176.600 -0.100 0.000 1.039 43 E CA 0.303 56.511 56.400 -0.321 0.000 0.881 43 E CB 0.157 29.705 29.700 -0.253 0.000 0.970 43 E HN 0.682 nan 8.360 nan 0.000 0.486 44 G N 1.792 110.571 108.800 -0.035 0.000 2.176 44 G HA2 -0.206 3.753 3.960 -0.003 0.000 0.232 44 G HA3 -0.206 3.753 3.960 -0.003 0.000 0.232 44 G C 0.075 175.072 174.900 0.161 0.000 0.986 44 G CA -0.382 44.772 45.100 0.089 0.000 0.643 44 G HN 0.136 nan 8.290 nan 0.000 0.522 45 N N 1.125 119.864 118.700 0.066 0.000 2.518 45 N HA 0.359 5.097 4.740 -0.003 0.000 0.266 45 N C -0.103 175.348 175.510 -0.099 0.000 1.196 45 N CA 0.265 53.283 53.050 -0.053 0.000 0.947 45 N CB 1.249 39.640 38.487 -0.160 0.000 1.098 45 N HN 0.622 nan 8.380 nan 0.000 0.450 46 E N 1.255 121.254 120.200 -0.335 0.000 2.179 46 E HA 0.303 4.651 4.350 -0.003 0.000 0.275 46 E C -1.195 175.102 176.600 -0.505 0.000 0.945 46 E CA -0.488 55.561 56.400 -0.585 0.000 0.792 46 E CB 0.667 29.979 29.700 -0.646 0.000 1.125 46 E HN 0.364 nan 8.360 nan 0.000 0.397 47 Y N 2.202 122.250 120.300 -0.421 0.000 2.524 47 Y HA 0.424 4.972 4.550 -0.003 0.000 0.344 47 Y C 0.029 175.799 175.900 -0.217 0.000 1.012 47 Y CA -0.960 57.000 58.100 -0.234 0.000 1.068 47 Y CB 1.245 39.612 38.460 -0.154 0.000 1.249 47 Y HN 0.404 nan 8.280 nan 0.000 0.468 48 I N 2.400 122.998 120.570 0.047 0.000 2.312 48 I HA 0.112 4.280 4.170 -0.003 0.000 0.291 48 I C -0.493 175.665 176.117 0.068 0.000 1.031 48 I CA -0.309 61.001 61.300 0.017 0.000 1.293 48 I CB 0.641 38.652 38.000 0.019 0.000 1.403 48 I HN 0.535 nan 8.210 nan 0.000 0.484 49 D N 6.213 126.643 120.400 0.050 0.000 2.380 49 D HA 0.180 4.818 4.640 -0.003 0.000 0.230 49 D C -0.043 176.302 176.300 0.075 0.000 1.154 49 D CA -0.254 53.788 54.000 0.069 0.000 0.859 49 D CB 0.863 41.726 40.800 0.106 0.000 1.045 49 D HN 0.487 nan 8.370 nan 0.000 0.495 50 C N 3.575 122.941 119.300 0.110 0.000 2.668 50 C HA 0.215 4.673 4.460 -0.003 0.000 0.301 50 C C 1.861 176.928 174.990 0.127 0.000 1.351 50 C CA -0.361 58.749 59.018 0.153 0.000 1.757 50 C CB -0.816 27.114 27.740 0.317 0.000 2.179 50 C HN 0.571 nan 8.230 nan 0.000 0.586 51 V N 0.361 120.316 119.914 0.068 0.000 2.627 51 V HA 0.307 4.425 4.120 -0.003 0.000 0.239 51 V C 1.958 178.057 176.094 0.008 0.000 1.077 51 V CA 1.578 63.899 62.300 0.034 0.000 1.103 51 V CB -1.056 30.736 31.823 -0.052 0.000 0.802 51 V HN 0.451 nan 8.190 nan 0.000 0.482 52 G N 0.805 109.604 108.800 -0.001 0.000 2.356 52 G HA2 -0.054 3.905 3.960 -0.003 0.000 0.296 52 G HA3 -0.054 3.905 3.960 -0.003 0.000 0.296 52 G C 1.017 175.879 174.900 -0.062 0.000 1.022 52 G CA 0.516 45.595 45.100 -0.035 0.000 0.961 52 G HN 1.727 nan 8.290 nan 0.000 0.510 53 G N -0.669 108.045 108.800 -0.143 0.000 2.249 53 G HA2 -0.054 3.905 3.960 -0.003 0.000 0.273 53 G HA3 -0.054 3.905 3.960 -0.003 0.000 0.273 53 G C 0.617 175.405 174.900 -0.187 0.000 1.036 53 G CA 0.689 45.635 45.100 -0.257 0.000 0.824 53 G HN 2.187 nan 8.290 nan 0.000 0.504 54 Y N -2.589 117.703 120.300 -0.013 0.000 3.233 54 Y HA -0.083 4.465 4.550 -0.003 0.000 0.201 54 Y C 1.776 177.677 175.900 0.002 0.000 1.486 54 Y CA 1.332 59.423 58.100 -0.014 0.000 1.326 54 Y CB -1.848 36.597 38.460 -0.025 0.000 1.460 54 Y HN 2.071 nan 8.280 nan 0.000 0.512 55 G N -1.779 107.095 108.800 0.124 0.000 2.176 55 G HA2 -0.235 3.723 3.960 -0.003 0.000 0.252 55 G HA3 -0.235 3.723 3.960 -0.003 0.000 0.252 55 G C 0.715 175.655 174.900 0.066 0.000 1.024 55 G CA 0.291 45.444 45.100 0.088 0.000 0.755 55 G HN 0.715 nan 8.290 nan 0.000 0.507 56 V N -0.261 119.674 119.914 0.036 0.000 2.795 56 V HA 0.353 4.471 4.120 -0.003 0.000 0.243 56 V C 2.494 178.572 176.094 -0.027 0.000 1.069 56 V CA 1.900 64.212 62.300 0.021 0.000 1.089 56 V CB 0.227 32.060 31.823 0.016 0.000 0.756 56 V HN 1.010 nan 8.190 nan 0.000 0.471 57 A N 0.647 123.410 122.820 -0.096 0.000 2.543 57 A HA 0.072 4.390 4.320 -0.003 0.000 0.258 57 A C 1.448 178.939 177.584 -0.154 0.000 1.391 57 A CA 0.125 52.038 52.037 -0.207 0.000 1.066 57 A CB -0.928 17.754 19.000 -0.529 0.000 0.972 57 A HN 0.537 nan 8.150 nan 0.000 0.560 58 N N 0.565 119.229 118.700 -0.060 0.000 2.091 58 N HA -0.175 4.563 4.740 -0.003 0.000 0.193 58 N C 1.220 176.716 175.510 -0.024 0.000 1.021 58 N CA 1.529 54.567 53.050 -0.020 0.000 0.862 58 N CB -0.373 38.132 38.487 0.030 0.000 1.018 58 N HN 0.623 nan 8.380 nan 0.000 0.429 59 L N -0.598 120.600 121.223 -0.043 0.000 2.599 59 L HA 0.222 4.560 4.340 -0.003 0.000 0.230 59 L C 0.642 177.422 176.870 -0.149 0.000 1.141 59 L CA -0.015 54.780 54.840 -0.075 0.000 0.877 59 L CB -1.094 40.868 42.059 -0.162 0.000 1.009 59 L HN 0.193 nan 8.230 nan 0.000 0.447 60 G N -0.001 108.706 108.800 -0.155 0.000 2.879 60 G HA2 -0.180 3.778 3.960 -0.003 0.000 0.686 60 G HA3 -0.180 3.778 3.960 -0.003 0.000 0.686 60 G C -0.392 174.414 174.900 -0.156 0.000 1.115 60 G CA -0.970 44.031 45.100 -0.166 0.000 0.770 60 G HN 0.208 nan 8.290 nan 0.000 0.601 61 H N 0.535 119.589 119.070 -0.028 0.000 3.001 61 H HA 0.338 4.892 4.556 -0.003 0.000 0.334 61 H C 1.706 177.020 175.328 -0.024 0.000 1.034 61 H CA 1.949 57.985 56.048 -0.019 0.000 1.420 61 H CB 0.848 30.620 29.762 0.017 0.000 1.405 61 H HN 2.166 nan 8.280 nan 0.000 0.593 62 G N 3.246 112.098 108.800 0.087 0.000 2.160 62 G HA2 -0.333 3.626 3.960 -0.003 0.000 0.251 62 G HA3 -0.333 3.626 3.960 -0.003 0.000 0.251 62 G C 0.418 175.292 174.900 -0.043 0.000 1.008 62 G CA 0.376 45.488 45.100 0.020 0.000 0.724 62 G HN 0.816 nan 8.290 nan 0.000 0.514 63 N N 0.882 119.521 118.700 -0.102 0.000 2.374 63 N HA 0.266 5.004 4.740 -0.003 0.000 0.269 63 N C -0.156 175.262 175.510 -0.154 0.000 1.310 63 N CA -0.355 52.569 53.050 -0.210 0.000 0.877 63 N CB 0.693 38.976 38.487 -0.341 0.000 1.096 63 N HN 0.128 nan 8.380 nan 0.000 0.484 64 P HA -0.201 nan 4.420 nan 0.000 0.215 64 P C 0.576 177.843 177.300 -0.054 0.000 1.163 64 P CA 1.530 64.591 63.100 -0.065 0.000 0.894 64 P CB 0.178 31.857 31.700 -0.035 0.000 0.791 65 E N -0.974 119.189 120.200 -0.061 0.000 2.077 65 E HA -0.129 4.219 4.350 -0.003 0.000 0.193 65 E C 2.001 178.586 176.600 -0.024 0.000 0.989 65 E CA 1.091 57.483 56.400 -0.013 0.000 0.800 65 E CB -0.963 28.768 29.700 0.052 0.000 0.746 65 E HN 0.008 nan 8.360 nan 0.000 0.452 66 V N 0.070 119.945 119.914 -0.066 0.000 2.307 66 V HA -0.222 3.897 4.120 -0.003 0.000 0.245 66 V C 2.229 178.301 176.094 -0.036 0.000 1.045 66 V CA 1.287 63.561 62.300 -0.043 0.000 1.024 66 V CB -0.414 31.370 31.823 -0.065 0.000 0.651 66 V HN 0.141 nan 8.190 nan 0.000 0.449 67 V N 0.277 120.163 119.914 -0.046 0.000 2.282 67 V HA -0.319 3.799 4.120 -0.003 0.000 0.249 67 V C 2.600 178.678 176.094 -0.027 0.000 1.057 67 V CA 2.495 64.773 62.300 -0.035 0.000 1.032 67 V CB -0.671 31.130 31.823 -0.037 0.000 0.645 67 V HN 0.653 nan 8.190 nan 0.000 0.447 68 E N 0.771 120.957 120.200 -0.023 0.000 2.058 68 E HA -0.198 4.150 4.350 -0.003 0.000 0.194 68 E C 2.114 178.708 176.600 -0.010 0.000 0.997 68 E CA 1.837 58.229 56.400 -0.014 0.000 0.801 68 E CB -0.598 29.097 29.700 -0.008 0.000 0.746 68 E HN 0.506 nan 8.360 nan 0.000 0.450 69 A N 0.123 122.940 122.820 -0.005 0.000 1.908 69 A HA -0.156 4.163 4.320 -0.003 0.000 0.218 69 A C 2.536 180.114 177.584 -0.010 0.000 1.181 69 A CA 1.749 53.786 52.037 0.000 0.000 0.627 69 A CB -0.827 18.180 19.000 0.012 0.000 0.818 69 A HN 0.212 nan 8.150 nan 0.000 0.445 70 V N 0.047 119.950 119.914 -0.018 0.000 2.295 70 V HA -0.286 3.832 4.120 -0.003 0.000 0.246 70 V C 2.468 178.547 176.094 -0.026 0.000 1.049 70 V CA 2.409 64.693 62.300 -0.027 0.000 1.024 70 V CB -0.680 31.124 31.823 -0.032 0.000 0.648 70 V HN 0.559 nan 8.190 nan 0.000 0.447 71 K N -0.424 119.962 120.400 -0.022 0.000 2.026 71 K HA -0.151 4.168 4.320 -0.003 0.000 0.208 71 K C 2.442 179.032 176.600 -0.017 0.000 1.048 71 K CA 1.205 57.480 56.287 -0.021 0.000 0.929 71 K CB -0.234 32.255 32.500 -0.019 0.000 0.713 71 K HN 0.274 nan 8.250 nan 0.000 0.439 72 R N 0.830 121.322 120.500 -0.013 0.000 2.075 72 R HA -0.123 4.215 4.340 -0.003 0.000 0.232 72 R C 2.312 178.605 176.300 -0.011 0.000 1.126 72 R CA 1.366 57.460 56.100 -0.010 0.000 0.963 72 R CB -0.473 29.824 30.300 -0.005 0.000 0.858 72 R HN 0.240 nan 8.270 nan 0.000 0.435 73 Q N 0.633 120.425 119.800 -0.014 0.000 2.172 73 Q HA 0.058 4.396 4.340 -0.003 0.000 0.200 73 Q C 1.857 177.844 176.000 -0.021 0.000 0.964 73 Q CA 1.662 57.455 55.803 -0.017 0.000 0.855 73 Q CB -0.253 28.471 28.738 -0.022 0.000 0.918 73 Q HN 0.307 nan 8.270 nan 0.000 0.444 74 A N 0.416 123.222 122.820 -0.024 0.000 1.978 74 A HA -0.209 4.109 4.320 -0.003 0.000 0.220 74 A C 1.730 179.303 177.584 -0.019 0.000 1.170 74 A CA 1.733 53.755 52.037 -0.025 0.000 0.636 74 A CB -0.458 18.525 19.000 -0.029 0.000 0.810 74 A HN 0.556 nan 8.150 nan 0.000 0.448 75 E N -1.252 118.939 120.200 -0.015 0.000 2.371 75 E HA -0.021 4.327 4.350 -0.003 0.000 0.194 75 E C 1.599 178.194 176.600 -0.010 0.000 1.012 75 E CA 1.038 57.431 56.400 -0.012 0.000 0.860 75 E CB 0.006 29.700 29.700 -0.011 0.000 0.811 75 E HN 0.588 nan 8.360 nan 0.000 0.502 76 T N 0.684 115.231 114.554 -0.010 0.000 2.898 76 T HA 0.163 4.512 4.350 -0.003 0.000 0.241 76 T C 0.079 174.774 174.700 -0.008 0.000 1.024 76 T CA 0.396 62.491 62.100 -0.008 0.000 1.174 76 T CB 0.261 69.124 68.868 -0.008 0.000 0.873 76 T HN -0.063 nan 8.240 nan 0.000 0.422 77 L N -0.078 121.138 121.223 -0.011 0.000 2.705 77 L HA 0.458 4.797 4.340 -0.003 0.000 0.260 77 L C -0.382 176.479 176.870 -0.015 0.000 0.921 77 L CA -0.110 54.723 54.840 -0.010 0.000 0.948 77 L CB 1.420 43.474 42.059 -0.010 0.000 1.427 77 L HN 0.079 nan 8.230 nan 0.000 0.432 78 M N 2.395 121.990 119.600 -0.010 0.000 2.564 78 M HA 0.490 4.968 4.480 -0.003 0.000 0.254 78 M C 0.411 176.716 176.300 0.008 0.000 1.299 78 M CA 0.465 55.757 55.300 -0.014 0.000 1.143 78 M CB 0.961 33.548 32.600 -0.021 0.000 1.427 78 M HN 0.644 nan 8.290 nan 0.000 0.538 79 A N 1.619 124.454 122.820 0.024 0.000 2.267 79 A HA 0.749 5.067 4.320 -0.003 0.000 0.315 79 A C -0.827 176.773 177.584 0.027 0.000 1.297 79 A CA -0.249 51.818 52.037 0.050 0.000 0.865 79 A CB 0.459 19.499 19.000 0.066 0.000 1.165 79 A HN 0.326 nan 8.150 nan 0.000 0.513 80 M N 4.999 124.612 119.600 0.023 0.000 2.274 80 M HA 0.440 4.919 4.480 -0.003 0.000 0.272 80 M C -2.864 173.438 176.300 0.002 0.000 1.053 80 M CA -1.600 53.704 55.300 0.006 0.000 0.978 80 M CB 2.282 34.879 32.600 -0.005 0.000 1.836 80 M HN 0.453 nan 8.290 nan 0.000 0.484 81 P HA 0.211 nan 4.420 nan 0.000 0.276 81 P C -0.329 176.967 177.300 -0.006 0.000 1.261 81 P CA -0.101 62.995 63.100 -0.007 0.000 0.800 81 P CB 0.726 32.420 31.700 -0.010 0.000 1.066 82 Q N 0.034 119.832 119.800 -0.004 0.000 2.297 82 Q HA -0.086 4.252 4.340 -0.003 0.000 0.208 82 Q C 1.763 177.783 176.000 0.033 0.000 0.981 82 Q CA 2.129 57.940 55.803 0.014 0.000 0.876 82 Q CB -0.929 27.824 28.738 0.025 0.000 0.921 82 Q HN 0.670 nan 8.270 nan 0.000 0.446 83 T N -2.558 112.012 114.554 0.026 0.000 3.085 83 T HA 0.090 4.438 4.350 -0.003 0.000 0.263 83 T C 0.969 175.684 174.700 0.024 0.000 1.127 83 T CA 0.194 62.313 62.100 0.031 0.000 1.103 83 T CB 0.052 68.935 68.868 0.025 0.000 0.921 83 T HN 0.022 nan 8.240 nan 0.000 0.510 84 L N 2.179 123.411 121.223 0.014 0.000 2.324 84 L HA 0.454 4.792 4.340 -0.003 0.000 0.274 84 L C -2.652 174.220 176.870 0.002 0.000 1.012 84 L CA -2.477 52.369 54.840 0.009 0.000 0.859 84 L CB 1.409 43.471 42.059 0.005 0.000 1.224 84 L HN -0.123 nan 8.230 nan 0.000 0.429 85 P HA 0.006 nan 4.420 nan 0.000 0.266 85 P C -0.363 176.927 177.300 -0.016 0.000 1.193 85 P CA 0.332 63.429 63.100 -0.004 0.000 0.770 85 P CB 0.693 32.400 31.700 0.010 0.000 0.836 86 T N 2.419 116.951 114.554 -0.037 0.000 2.993 86 T HA 0.354 4.702 4.350 -0.003 0.000 0.312 86 T C -1.837 172.835 174.700 -0.046 0.000 1.115 86 T CA -2.001 60.078 62.100 -0.036 0.000 1.027 86 T CB 1.018 69.862 68.868 -0.039 0.000 1.116 86 T HN 0.157 nan 8.240 nan 0.000 0.464 87 P HA -0.202 nan 4.420 nan 0.000 0.217 87 P C 1.693 178.978 177.300 -0.025 0.000 1.162 87 P CA 1.550 64.638 63.100 -0.020 0.000 0.901 87 P CB 0.037 31.733 31.700 -0.007 0.000 0.793 88 M N -1.139 118.445 119.600 -0.027 0.000 2.267 88 M HA -0.122 4.357 4.480 -0.003 0.000 0.263 88 M C 2.455 178.734 176.300 -0.036 0.000 1.063 88 M CA 1.324 56.614 55.300 -0.015 0.000 1.090 88 M CB -1.311 31.277 32.600 -0.019 0.000 1.392 88 M HN 0.016 nan 8.290 nan 0.000 0.422 89 R N -0.068 120.360 120.500 -0.121 0.000 2.062 89 R HA -0.079 4.260 4.340 -0.003 0.000 0.231 89 R C 2.284 178.362 176.300 -0.370 0.000 1.136 89 R CA 1.625 57.552 56.100 -0.288 0.000 0.948 89 R CB -0.552 29.525 30.300 -0.372 0.000 0.845 89 R HN 0.407 nan 8.270 nan 0.000 0.430 90 G N 0.367 109.037 108.800 -0.217 0.000 2.442 90 G HA2 -0.325 3.633 3.960 -0.003 0.000 0.219 90 G HA3 -0.325 3.633 3.960 -0.003 0.000 0.219 90 G C 1.292 176.203 174.900 0.018 0.000 1.141 90 G CA 1.039 46.090 45.100 -0.082 0.000 0.763 90 G HN 0.376 nan 8.290 nan 0.000 0.554 91 E N 0.021 120.234 120.200 0.022 0.000 2.047 91 E HA -0.094 4.254 4.350 -0.003 0.000 0.191 91 E C 1.990 178.653 176.600 0.106 0.000 0.987 91 E CA 0.693 57.131 56.400 0.063 0.000 0.799 91 E CB -0.531 29.205 29.700 0.061 0.000 0.752 91 E HN 0.329 nan 8.360 nan 0.000 0.449 92 F N -0.018 119.928 119.950 -0.008 0.000 2.069 92 F HA -0.249 4.276 4.527 -0.003 0.000 0.298 92 F C 1.823 177.728 175.800 0.175 0.000 1.113 92 F CA 1.575 59.608 58.000 0.055 0.000 1.214 92 F CB -0.588 38.421 39.000 0.014 0.000 0.978 92 F HN 0.089 nan 8.300 nan 0.000 0.474 93 Y N 1.642 121.975 120.300 0.055 0.000 2.069 93 Y HA -0.287 4.261 4.550 -0.003 0.000 0.278 93 Y C 2.777 178.609 175.900 -0.112 0.000 1.175 93 Y CA 2.030 60.105 58.100 -0.042 0.000 1.134 93 Y CB -1.513 36.978 38.460 0.051 0.000 0.965 93 Y HN 0.239 nan 8.280 nan 0.000 0.498 94 R N -1.164 119.410 120.500 0.124 0.000 2.115 94 R HA -0.064 4.275 4.340 -0.003 0.000 0.226 94 R C 1.846 178.140 176.300 -0.010 0.000 1.100 94 R CA 1.692 57.819 56.100 0.046 0.000 0.980 94 R CB -1.091 29.244 30.300 0.058 0.000 0.875 94 R HN 0.099 nan 8.270 nan 0.000 0.445 95 T N 1.793 116.323 114.554 -0.040 0.000 2.821 95 T HA -0.061 4.287 4.350 -0.003 0.000 0.267 95 T C 1.661 176.298 174.700 -0.106 0.000 1.046 95 T CA 1.144 63.213 62.100 -0.051 0.000 1.139 95 T CB -0.119 68.733 68.868 -0.027 0.000 0.871 95 T HN 0.131 nan 8.240 nan 0.000 0.454 96 L N 1.810 122.869 121.223 -0.274 0.000 2.072 96 L HA -0.011 4.327 4.340 -0.003 0.000 0.205 96 L C 2.672 179.478 176.870 -0.107 0.000 1.079 96 L CA 2.109 56.788 54.840 -0.268 0.000 0.752 96 L CB -1.337 40.355 42.059 -0.611 0.000 0.906 96 L HN 0.374 nan 8.230 nan 0.000 0.436 97 T N -2.809 111.683 114.554 -0.104 0.000 2.867 97 T HA -0.068 4.280 4.350 -0.003 0.000 0.268 97 T C 1.912 176.602 174.700 -0.017 0.000 1.057 97 T CA 0.904 62.968 62.100 -0.061 0.000 1.136 97 T CB -0.899 67.933 68.868 -0.061 0.000 0.874 97 T HN 0.341 nan 8.240 nan 0.000 0.466 98 A N 2.234 125.051 122.820 -0.005 0.000 2.019 98 A HA 0.161 4.479 4.320 -0.003 0.000 0.219 98 A C 2.248 179.860 177.584 0.046 0.000 1.164 98 A CA 1.298 53.347 52.037 0.019 0.000 0.644 98 A CB -0.912 18.101 19.000 0.021 0.000 0.805 98 A HN 0.884 nan 8.150 nan 0.000 0.449 99 I N -3.305 117.308 120.570 0.071 0.000 3.861 99 I HA 0.412 4.580 4.170 -0.003 0.000 0.329 99 I C -0.213 176.017 176.117 0.188 0.000 1.321 99 I CA -0.182 61.195 61.300 0.127 0.000 1.126 99 I CB -0.124 37.978 38.000 0.169 0.000 1.018 99 I HN 0.003 nan 8.210 nan 0.000 0.407 100 L N 0.497 121.790 121.223 0.117 0.000 2.301 100 L HA 0.669 5.007 4.340 -0.003 0.000 0.264 100 L C -2.314 174.595 176.870 0.065 0.000 1.016 100 L CA -2.129 52.779 54.840 0.114 0.000 0.821 100 L CB 1.463 43.517 42.059 -0.008 0.000 1.346 100 L HN -0.167 nan 8.230 nan 0.000 0.429 101 P HA 0.076 nan 4.420 nan 0.000 0.269 101 P C -2.114 175.166 177.300 -0.033 0.000 1.217 101 P CA -0.803 62.303 63.100 0.009 0.000 0.783 101 P CB 0.091 31.768 31.700 -0.038 0.000 0.898 102 P HA -0.232 nan 4.420 nan 0.000 0.216 102 P C 1.094 178.362 177.300 -0.055 0.000 1.154 102 P CA 1.616 64.697 63.100 -0.032 0.000 0.865 102 P CB -0.034 31.652 31.700 -0.022 0.000 0.789 103 E N -0.683 119.473 120.200 -0.072 0.000 2.130 103 E HA -0.120 4.229 4.350 -0.003 0.000 0.196 103 E C 0.580 177.112 176.600 -0.112 0.000 0.998 103 E CA 0.701 57.046 56.400 -0.091 0.000 0.806 103 E CB -0.732 28.902 29.700 -0.109 0.000 0.738 103 E HN 0.266 nan 8.360 nan 0.000 0.459 104 L N 2.463 123.607 121.223 -0.132 0.000 2.375 104 L HA 0.156 4.494 4.340 -0.003 0.000 0.276 104 L C 0.109 176.907 176.870 -0.120 0.000 1.162 104 L CA -0.375 54.375 54.840 -0.150 0.000 0.991 104 L CB -0.178 41.766 42.059 -0.193 0.000 1.315 104 L HN 0.186 nan 8.230 nan 0.000 0.431 105 N N 0.497 119.130 118.700 -0.111 0.000 2.197 105 N HA 0.089 4.827 4.740 -0.003 0.000 0.228 105 N C -0.028 175.409 175.510 -0.121 0.000 1.212 105 N CA -0.421 52.570 53.050 -0.097 0.000 0.883 105 N CB 0.604 39.052 38.487 -0.066 0.000 1.107 105 N HN 0.159 nan 8.380 nan 0.000 0.519 106 R N 0.549 120.960 120.500 -0.148 0.000 2.513 106 R HA 0.507 4.845 4.340 -0.003 0.000 0.301 106 R C -1.236 174.931 176.300 -0.222 0.000 0.968 106 R CA -0.683 55.312 56.100 -0.175 0.000 0.872 106 R CB 2.202 32.429 30.300 -0.121 0.000 1.177 106 R HN -0.059 nan 8.270 nan 0.000 0.444 107 V N 3.850 123.563 119.914 -0.334 0.000 2.459 107 V HA 0.466 4.584 4.120 -0.003 0.000 0.295 107 V C -0.711 175.289 176.094 -0.157 0.000 1.029 107 V CA -0.813 61.307 62.300 -0.300 0.000 0.874 107 V CB 1.789 33.339 31.823 -0.454 0.000 0.985 107 V HN 0.607 nan 8.190 nan 0.000 0.438 108 F N 8.001 127.875 119.950 -0.126 0.000 2.434 108 F HA 0.593 5.118 4.527 -0.003 0.000 0.367 108 F C -2.350 173.508 175.800 0.097 0.000 1.093 108 F CA -2.592 55.408 58.000 0.001 0.000 1.085 108 F CB 1.706 40.674 39.000 -0.053 0.000 1.322 108 F HN 0.331 nan 8.300 nan 0.000 0.452 109 P HA 0.247 nan 4.420 nan 0.000 0.276 109 P C -0.745 176.396 177.300 -0.266 0.000 1.230 109 P CA 0.145 63.180 63.100 -0.109 0.000 0.776 109 P CB 2.114 33.812 31.700 -0.003 0.000 0.888 110 V N 0.602 120.477 119.914 -0.065 0.000 3.204 110 V HA 0.557 4.675 4.120 -0.003 0.000 0.308 110 V C 0.528 176.636 176.094 0.024 0.000 1.324 110 V CA -0.609 61.692 62.300 0.002 0.000 1.042 110 V CB 1.583 33.494 31.823 0.148 0.000 1.167 110 V HN 0.409 nan 8.190 nan 0.000 0.478 111 N N 0.497 119.241 118.700 0.074 0.000 2.159 111 N HA 0.284 5.022 4.740 -0.003 0.000 0.217 111 N C 0.101 175.654 175.510 0.071 0.000 1.223 111 N CA 0.834 53.922 53.050 0.062 0.000 0.896 111 N CB 1.100 39.649 38.487 0.103 0.000 1.064 111 N HN 0.966 nan 8.380 nan 0.000 0.518 112 S N -2.387 113.370 115.700 0.096 0.000 2.636 112 S HA 0.477 4.946 4.470 -0.003 0.000 0.268 112 S C 0.849 175.521 174.600 0.121 0.000 1.159 112 S CA -0.334 57.928 58.200 0.104 0.000 0.815 112 S CB 0.975 64.239 63.200 0.108 0.000 1.130 112 S HN -0.055 nan 8.310 nan 0.000 0.471 113 G N 0.437 109.316 108.800 0.131 0.000 2.402 113 G HA2 -0.058 3.901 3.960 -0.003 0.000 0.216 113 G HA3 -0.058 3.901 3.960 -0.003 0.000 0.216 113 G C 1.250 176.225 174.900 0.125 0.000 1.162 113 G CA 1.470 46.654 45.100 0.141 0.000 0.777 113 G HN 0.875 nan 8.290 nan 0.000 0.539 114 T N 0.331 114.956 114.554 0.119 0.000 2.746 114 T HA -0.083 4.265 4.350 -0.003 0.000 0.267 114 T C 2.216 176.969 174.700 0.087 0.000 1.039 114 T CA 1.806 63.953 62.100 0.079 0.000 1.142 114 T CB -0.240 68.664 68.868 0.061 0.000 0.866 114 T HN 0.477 nan 8.240 nan 0.000 0.444 115 E N 0.430 120.703 120.200 0.122 0.000 2.153 115 E HA -0.049 4.299 4.350 -0.003 0.000 0.194 115 E C 2.469 179.191 176.600 0.204 0.000 0.988 115 E CA 0.879 57.382 56.400 0.170 0.000 0.811 115 E CB -0.192 29.621 29.700 0.189 0.000 0.746 115 E HN 0.584 nan 8.360 nan 0.000 0.466 116 A N 1.853 124.774 122.820 0.168 0.000 1.898 116 A HA -0.186 4.133 4.320 -0.003 0.000 0.216 116 A C 1.909 179.556 177.584 0.104 0.000 1.181 116 A CA 1.302 53.437 52.037 0.164 0.000 0.620 116 A CB -0.323 18.758 19.000 0.136 0.000 0.819 116 A HN 0.125 nan 8.150 nan 0.000 0.442 117 N N -0.130 118.607 118.700 0.062 0.000 2.270 117 N HA -0.095 4.644 4.740 -0.003 0.000 0.181 117 N C 1.589 177.078 175.510 -0.035 0.000 1.016 117 N CA 1.050 54.096 53.050 -0.005 0.000 0.870 117 N CB -0.305 38.165 38.487 -0.028 0.000 0.979 117 N HN 0.482 nan 8.380 nan 0.000 0.431 118 E N 1.113 121.319 120.200 0.009 0.000 2.085 118 E HA -0.110 4.238 4.350 -0.003 0.000 0.194 118 E C 1.826 178.403 176.600 -0.037 0.000 0.994 118 E CA 0.869 57.264 56.400 -0.009 0.000 0.801 118 E CB -0.145 29.590 29.700 0.058 0.000 0.743 118 E HN 0.318 nan 8.360 nan 0.000 0.453 119 A N 1.438 124.294 122.820 0.060 0.000 1.898 119 A HA -0.046 4.272 4.320 -0.003 0.000 0.216 119 A C 2.428 180.049 177.584 0.062 0.000 1.181 119 A CA 1.809 53.866 52.037 0.033 0.000 0.620 119 A CB -0.491 18.653 19.000 0.240 0.000 0.819 119 A HN 0.268 nan 8.150 nan 0.000 0.442 120 A N -0.087 122.735 122.820 0.003 0.000 1.902 120 A HA -0.062 4.257 4.320 -0.003 0.000 0.217 120 A C 2.166 179.733 177.584 -0.029 0.000 1.181 120 A CA 1.537 53.556 52.037 -0.030 0.000 0.623 120 A CB -0.609 18.349 19.000 -0.069 0.000 0.818 120 A HN 0.480 nan 8.150 nan 0.000 0.443 121 L N -0.843 120.307 121.223 -0.123 0.000 2.056 121 L HA -0.197 4.141 4.340 -0.003 0.000 0.207 121 L C 2.607 179.515 176.870 0.065 0.000 1.078 121 L CA 1.735 56.464 54.840 -0.186 0.000 0.749 121 L CB -0.499 41.306 42.059 -0.423 0.000 0.901 121 L HN 0.351 nan 8.230 nan 0.000 0.433 122 K N -0.347 120.037 120.400 -0.026 0.000 2.026 122 K HA -0.148 4.170 4.320 -0.003 0.000 0.208 122 K C 2.085 178.634 176.600 -0.085 0.000 1.048 122 K CA 1.438 57.664 56.287 -0.102 0.000 0.929 122 K CB -0.264 32.018 32.500 -0.363 0.000 0.713 122 K HN 0.054 nan 8.250 nan 0.000 0.439 123 F N 1.165 121.026 119.950 -0.148 0.000 2.171 123 F HA -0.182 4.344 4.527 -0.003 0.000 0.300 123 F C 2.470 178.269 175.800 -0.001 0.000 1.090 123 F CA 1.221 59.167 58.000 -0.090 0.000 1.293 123 F CB -0.452 38.480 39.000 -0.113 0.000 1.013 123 F HN 0.051 nan 8.300 nan 0.000 0.486 124 A N 0.080 123.020 122.820 0.199 0.000 1.877 124 A HA -0.185 4.134 4.320 -0.003 0.000 0.216 124 A C 2.331 180.017 177.584 0.171 0.000 1.186 124 A CA 1.581 53.732 52.037 0.190 0.000 0.620 124 A CB -0.616 18.513 19.000 0.215 0.000 0.822 124 A HN 0.283 nan 8.150 nan 0.000 0.443 125 R N -0.689 119.898 120.500 0.145 0.000 2.081 125 R HA -0.066 4.272 4.340 -0.003 0.000 0.235 125 R C 2.527 178.832 176.300 0.009 0.000 1.131 125 R CA 1.167 57.298 56.100 0.051 0.000 0.960 125 R CB -0.468 29.846 30.300 0.025 0.000 0.856 125 R HN 0.518 nan 8.270 nan 0.000 0.436 126 A N 0.728 123.541 122.820 -0.011 0.000 1.908 126 A HA -0.238 4.080 4.320 -0.003 0.000 0.218 126 A C 2.067 179.652 177.584 0.003 0.000 1.181 126 A CA 1.611 53.618 52.037 -0.049 0.000 0.627 126 A CB -0.840 18.073 19.000 -0.146 0.000 0.818 126 A HN 0.425 nan 8.150 nan 0.000 0.445 127 H N 0.038 119.098 119.070 -0.016 0.000 2.333 127 H HA -0.104 4.450 4.556 -0.003 0.000 0.302 127 H C 2.254 177.580 175.328 -0.004 0.000 1.075 127 H CA 2.295 58.346 56.048 0.005 0.000 1.348 127 H CB -0.041 29.745 29.762 0.041 0.000 1.393 127 H HN 0.578 nan 8.280 nan 0.000 0.509 128 T N -3.121 111.432 114.554 -0.001 0.000 3.054 128 T HA 0.171 4.519 4.350 -0.003 0.000 0.259 128 T C 1.720 176.369 174.700 -0.085 0.000 1.092 128 T CA 1.087 63.151 62.100 -0.059 0.000 1.121 128 T CB -0.124 68.773 68.868 0.048 0.000 0.912 128 T HN 0.542 nan 8.240 nan 0.000 0.489 129 G N 1.779 110.538 108.800 -0.069 0.000 2.184 129 G HA2 -0.271 3.688 3.960 -0.003 0.000 0.264 129 G HA3 -0.271 3.688 3.960 -0.003 0.000 0.264 129 G C 0.283 175.139 174.900 -0.073 0.000 0.975 129 G CA 0.273 45.329 45.100 -0.073 0.000 0.642 129 G HN 0.725 nan 8.290 nan 0.000 0.536 130 R N -0.789 119.669 120.500 -0.071 0.000 2.541 130 R HA 0.714 5.052 4.340 -0.003 0.000 0.254 130 R C 0.881 177.087 176.300 -0.157 0.000 1.130 130 R CA -0.551 55.491 56.100 -0.096 0.000 1.152 130 R CB 0.458 30.711 30.300 -0.078 0.000 1.222 130 R HN 0.017 nan 8.270 nan 0.000 0.579 131 K N 0.461 120.730 120.400 -0.219 0.000 2.462 131 K HA 0.092 4.411 4.320 -0.003 0.000 0.201 131 K C 0.237 176.474 176.600 -0.604 0.000 1.268 131 K CA 0.133 56.208 56.287 -0.354 0.000 0.933 131 K CB 0.263 32.619 32.500 -0.239 0.000 1.162 131 K HN 0.321 nan 8.250 nan 0.000 0.527 132 K N 1.114 121.274 120.400 -0.400 0.000 2.401 132 K HA 0.151 4.469 4.320 -0.003 0.000 0.278 132 K C -1.022 175.369 176.600 -0.348 0.000 1.018 132 K CA 0.109 56.181 56.287 -0.358 0.000 0.981 132 K CB 0.265 32.669 32.500 -0.161 0.000 0.933 132 K HN -0.187 nan 8.250 nan 0.000 0.477 133 F N 3.024 122.931 119.950 -0.073 0.000 2.508 133 F HA 0.376 4.901 4.527 -0.003 0.000 0.325 133 F C -0.289 175.429 175.800 -0.136 0.000 1.090 133 F CA -1.362 56.583 58.000 -0.092 0.000 0.945 133 F CB 2.056 40.997 39.000 -0.098 0.000 1.156 133 F HN 0.068 nan 8.300 nan 0.000 0.463 134 V N 2.876 122.847 119.914 0.094 0.000 2.444 134 V HA 0.798 4.916 4.120 -0.003 0.000 0.294 134 V C -0.278 175.800 176.094 -0.026 0.000 1.022 134 V CA -0.467 61.825 62.300 -0.013 0.000 0.850 134 V CB 1.241 33.073 31.823 0.015 0.000 0.992 134 V HN 0.907 nan 8.190 nan 0.000 0.426 135 A N 3.913 126.670 122.820 -0.104 0.000 2.437 135 A HA 1.038 5.356 4.320 -0.003 0.000 0.288 135 A C -0.324 177.381 177.584 0.201 0.000 1.201 135 A CA -0.366 51.685 52.037 0.023 0.000 0.795 135 A CB 1.753 20.741 19.000 -0.019 0.000 1.359 135 A HN 1.252 nan 8.150 nan 0.000 0.435 136 A N 0.211 123.218 122.820 0.310 0.000 2.324 136 A HA 0.671 4.990 4.320 -0.003 0.000 0.330 136 A C 0.116 177.848 177.584 0.247 0.000 1.165 136 A CA -0.545 51.678 52.037 0.309 0.000 0.813 136 A CB 0.207 19.438 19.000 0.385 0.000 1.197 136 A HN 0.829 nan 8.150 nan 0.000 0.484 137 M N 1.331 120.906 119.600 -0.042 0.000 2.252 137 M HA 0.116 4.595 4.480 -0.003 0.000 0.329 137 M C 0.928 176.968 176.300 -0.433 0.000 1.101 137 M CA 0.975 55.879 55.300 -0.661 0.000 1.117 137 M CB 0.088 32.054 32.600 -1.058 0.000 1.563 137 M HN 0.888 nan 8.290 nan 0.000 0.445 138 R N -0.494 119.737 120.500 -0.448 0.000 3.994 138 R HA -0.140 4.199 4.340 -0.003 0.000 0.403 138 R C 0.233 176.563 176.300 0.050 0.000 1.126 138 R CA 0.438 56.499 56.100 -0.065 0.000 1.143 138 R CB -2.468 27.732 30.300 -0.167 0.000 1.695 138 R HN 0.977 nan 8.270 nan 0.000 0.555 139 G N 0.311 109.195 108.800 0.139 0.000 2.476 139 G HA2 0.461 4.420 3.960 -0.003 0.000 0.269 139 G HA3 0.461 4.420 3.960 -0.003 0.000 0.269 139 G C -0.933 174.134 174.900 0.278 0.000 1.195 139 G CA -0.294 44.908 45.100 0.170 0.000 0.843 139 G HN 0.091 nan 8.290 nan 0.000 0.545 140 F N 0.558 120.572 119.950 0.105 0.000 2.547 140 F HA 0.529 5.054 4.527 -0.003 0.000 0.316 140 F C 0.653 176.512 175.800 0.100 0.000 1.121 140 F CA -0.674 57.398 58.000 0.120 0.000 0.911 140 F CB 2.587 41.644 39.000 0.094 0.000 1.179 140 F HN 0.359 nan 8.300 nan 0.000 0.443 141 S N 2.539 117.984 115.700 -0.425 0.000 2.728 141 S HA 0.587 5.055 4.470 -0.003 0.000 0.257 141 S C 0.031 174.471 174.600 -0.266 0.000 1.060 141 S CA 0.075 58.159 58.200 -0.192 0.000 1.126 141 S CB 0.698 63.828 63.200 -0.117 0.000 1.099 141 S HN 1.245 nan 8.310 nan 0.000 0.617 142 G N 1.060 109.447 108.800 -0.688 0.000 2.347 142 G HA2 0.093 4.051 3.960 -0.003 0.000 0.477 142 G HA3 0.093 4.051 3.960 -0.003 0.000 0.477 142 G C -0.646 174.073 174.900 -0.301 0.000 1.349 142 G CA -0.847 44.079 45.100 -0.291 0.000 1.000 142 G HN -0.048 nan 8.290 nan 0.000 0.605 143 R N -0.507 119.938 120.500 -0.093 0.000 2.265 143 R HA 0.149 4.487 4.340 -0.003 0.000 0.194 143 R C 1.582 177.808 176.300 -0.123 0.000 0.931 143 R CA 1.120 57.157 56.100 -0.106 0.000 1.032 143 R CB -0.249 30.020 30.300 -0.052 0.000 0.980 143 R HN 0.890 nan 8.270 nan 0.000 0.497 144 T N -0.803 113.708 114.554 -0.073 0.000 2.926 144 T HA 0.111 4.460 4.350 -0.003 0.000 0.307 144 T C 1.636 176.293 174.700 -0.072 0.000 1.059 144 T CA -0.238 61.825 62.100 -0.061 0.000 1.122 144 T CB 0.959 69.821 68.868 -0.009 0.000 0.972 144 T HN -0.055 nan 8.240 nan 0.000 0.545 145 M N 1.823 121.384 119.600 -0.065 0.000 2.192 145 M HA -0.075 4.403 4.480 -0.003 0.000 0.259 145 M C 2.560 178.856 176.300 -0.007 0.000 1.071 145 M CA 1.976 57.253 55.300 -0.038 0.000 1.082 145 M CB -0.955 31.636 32.600 -0.016 0.000 1.373 145 M HN 0.961 nan 8.290 nan 0.000 0.408 146 G N -0.398 108.398 108.800 -0.008 0.000 2.434 146 G HA2 -0.158 3.801 3.960 -0.003 0.000 0.214 146 G HA3 -0.158 3.801 3.960 -0.003 0.000 0.214 146 G C 1.557 176.431 174.900 -0.044 0.000 1.202 146 G CA 0.932 46.030 45.100 -0.004 0.000 0.788 146 G HN 0.445 nan 8.290 nan 0.000 0.539 147 S N 0.454 116.112 115.700 -0.069 0.000 2.399 147 S HA -0.097 4.371 4.470 -0.003 0.000 0.231 147 S C 2.124 176.659 174.600 -0.109 0.000 1.022 147 S CA 0.997 59.133 58.200 -0.107 0.000 0.983 147 S CB -0.229 62.907 63.200 -0.106 0.000 0.803 147 S HN 0.225 nan 8.310 nan 0.000 0.480 148 L N 1.903 123.076 121.223 -0.084 0.000 2.141 148 L HA 0.012 4.351 4.340 -0.003 0.000 0.209 148 L C 2.025 178.919 176.870 0.040 0.000 1.094 148 L CA 1.406 56.212 54.840 -0.057 0.000 0.763 148 L CB -0.788 41.238 42.059 -0.054 0.000 0.908 148 L HN 0.122 nan 8.230 nan 0.000 0.437 149 S N -0.934 114.801 115.700 0.058 0.000 2.419 149 S HA -0.097 4.371 4.470 -0.003 0.000 0.233 149 S C 1.567 176.278 174.600 0.185 0.000 1.016 149 S CA 1.296 59.573 58.200 0.129 0.000 0.974 149 S CB -0.390 62.884 63.200 0.123 0.000 0.786 149 S HN 0.500 nan 8.310 nan 0.000 0.492 150 V N -1.355 118.621 119.914 0.104 0.000 3.542 150 V HA 0.303 4.421 4.120 -0.003 0.000 0.296 150 V C 0.191 176.465 176.094 0.300 0.000 1.364 150 V CA -0.244 62.117 62.300 0.101 0.000 1.118 150 V CB -0.402 31.373 31.823 -0.080 0.000 0.972 150 V HN 0.107 nan 8.190 nan 0.000 0.430 151 T N 1.778 116.484 114.554 0.254 0.000 2.744 151 T HA 0.183 4.531 4.350 -0.003 0.000 0.291 151 T C 0.391 175.234 174.700 0.239 0.000 0.957 151 T CA -0.288 61.921 62.100 0.182 0.000 1.002 151 T CB 1.178 69.984 68.868 -0.103 0.000 0.919 151 T HN 0.618 nan 8.240 nan 0.000 0.468 152 W N 3.361 124.668 121.300 0.012 0.000 2.322 152 W HA -0.106 4.552 4.660 -0.003 0.000 0.326 152 W C 0.837 177.177 176.519 -0.298 0.000 1.224 152 W CA 0.930 58.032 57.345 -0.405 0.000 1.257 152 W CB -0.200 29.061 29.460 -0.331 0.000 1.174 152 W HN 0.572 nan 8.180 nan 0.000 0.460 153 E N 1.920 121.906 120.200 -0.356 0.000 3.587 153 E HA -0.179 4.170 4.350 -0.003 0.000 0.235 153 E C -1.900 174.353 176.600 -0.579 0.000 0.912 153 E CA 0.177 56.253 56.400 -0.540 0.000 0.933 153 E CB 0.144 29.474 29.700 -0.617 0.000 0.865 153 E HN 0.018 nan 8.360 nan 0.000 0.567 154 P HA -0.237 nan 4.420 nan 0.000 0.216 154 P C 0.582 177.740 177.300 -0.237 0.000 1.157 154 P CA 1.820 64.620 63.100 -0.501 0.000 0.880 154 P CB 0.127 31.527 31.700 -0.500 0.000 0.791 155 K N -1.768 118.512 120.400 -0.200 0.000 2.281 155 K HA -0.169 4.149 4.320 -0.003 0.000 0.203 155 K C 2.136 178.870 176.600 0.224 0.000 1.046 155 K CA 1.324 57.596 56.287 -0.025 0.000 0.938 155 K CB -0.410 32.082 32.500 -0.013 0.000 0.737 155 K HN 0.404 nan 8.250 nan 0.000 0.458 156 Y N -0.571 119.725 120.300 -0.006 0.000 2.389 156 Y HA 0.046 4.594 4.550 -0.003 0.000 0.292 156 Y C 2.563 178.574 175.900 0.184 0.000 1.117 156 Y CA -0.147 58.017 58.100 0.106 0.000 1.195 156 Y CB 0.247 38.761 38.460 0.089 0.000 1.076 156 Y HN -0.026 nan 8.280 nan 0.000 0.548 157 R N 0.438 121.062 120.500 0.206 0.000 2.052 157 R HA -0.120 4.218 4.340 -0.003 0.000 0.224 157 R C 2.266 178.635 176.300 0.115 0.000 1.149 157 R CA 0.758 56.959 56.100 0.167 0.000 0.962 157 R CB -0.272 30.040 30.300 0.019 0.000 0.856 157 R HN 0.175 nan 8.270 nan 0.000 0.433 158 E N 1.130 121.312 120.200 -0.030 0.000 2.119 158 E HA -0.221 4.128 4.350 -0.003 0.000 0.221 158 E C -0.985 175.523 176.600 -0.153 0.000 1.062 158 E CA 2.230 58.575 56.400 -0.091 0.000 0.894 158 E CB -1.253 28.371 29.700 -0.127 0.000 0.785 158 E HN 0.178 nan 8.360 nan 0.000 0.472 159 P HA -0.108 nan 4.420 nan 0.000 0.226 159 P C 0.578 177.415 177.300 -0.772 0.000 1.146 159 P CA 1.161 63.911 63.100 -0.584 0.000 0.773 159 P CB -0.254 30.961 31.700 -0.808 0.000 0.772 160 F N -2.537 117.410 119.950 -0.006 0.000 2.706 160 F HA 0.206 4.732 4.527 -0.003 0.000 0.308 160 F C 1.211 177.012 175.800 0.002 0.000 1.095 160 F CA -0.516 57.484 58.000 -0.001 0.000 1.244 160 F CB -0.521 38.479 39.000 0.001 0.000 1.063 160 F HN -0.251 nan 8.300 nan 0.000 0.582 161 L N 2.868 124.145 121.223 0.090 0.000 2.482 161 L HA 0.110 4.448 4.340 -0.003 0.000 0.273 161 L C -1.508 175.390 176.870 0.046 0.000 1.228 161 L CA -1.606 53.274 54.840 0.067 0.000 0.827 161 L CB -0.177 41.900 42.059 0.030 0.000 1.099 161 L HN -0.079 nan 8.230 nan 0.000 0.494 162 P HA 0.334 nan 4.420 nan 0.000 0.277 162 P C -0.674 176.667 177.300 0.069 0.000 1.240 162 P CA -0.329 62.801 63.100 0.050 0.000 0.798 162 P CB 1.633 33.355 31.700 0.036 0.000 0.979 163 L N 0.403 121.671 121.223 0.075 0.000 2.778 163 L HA 0.453 4.792 4.340 -0.003 0.000 0.246 163 L C 0.076 176.989 176.870 0.072 0.000 1.820 163 L CA -1.348 53.540 54.840 0.080 0.000 1.986 163 L CB 0.245 42.363 42.059 0.099 0.000 2.298 163 L HN 0.010 nan 8.230 nan 0.000 0.580 164 V N 0.739 120.705 119.914 0.085 0.000 2.555 164 V HA 0.184 4.302 4.120 -0.003 0.000 0.286 164 V C -0.363 175.785 176.094 0.089 0.000 1.044 164 V CA -0.117 62.238 62.300 0.091 0.000 1.026 164 V CB 0.778 32.685 31.823 0.140 0.000 0.981 164 V HN 0.532 nan 8.190 nan 0.000 0.480 165 E N 5.587 125.810 120.200 0.039 0.000 2.359 165 E HA 0.581 4.929 4.350 -0.003 0.000 0.266 165 E C -2.617 173.938 176.600 -0.074 0.000 0.920 165 E CA -1.775 54.629 56.400 0.006 0.000 0.788 165 E CB 2.340 32.046 29.700 0.010 0.000 1.279 165 E HN 0.533 nan 8.360 nan 0.000 0.438 166 P HA 0.349 nan 4.420 nan 0.000 0.290 166 P C -1.086 176.181 177.300 -0.055 0.000 1.283 166 P CA -0.566 62.500 63.100 -0.057 0.000 0.869 166 P CB 1.313 32.976 31.700 -0.061 0.000 1.100 167 V N 1.588 121.497 119.914 -0.009 0.000 2.577 167 V HA 0.355 4.473 4.120 -0.003 0.000 0.303 167 V C -0.073 175.951 176.094 -0.117 0.000 1.042 167 V CA -0.512 61.752 62.300 -0.060 0.000 0.872 167 V CB 1.751 33.535 31.823 -0.066 0.000 0.998 167 V HN 0.667 nan 8.190 nan 0.000 0.423 168 E N 3.679 123.773 120.200 -0.176 0.000 2.187 168 E HA 0.636 4.984 4.350 -0.003 0.000 0.268 168 E C -1.745 174.732 176.600 -0.204 0.000 0.896 168 E CA -0.542 55.807 56.400 -0.084 0.000 0.766 168 E CB 1.474 31.176 29.700 0.003 0.000 1.142 168 E HN 0.485 nan 8.360 nan 0.000 0.408 169 F N 4.356 124.405 119.950 0.165 0.000 2.450 169 F HA 0.481 5.006 4.527 -0.003 0.000 0.332 169 F C 0.367 176.209 175.800 0.069 0.000 1.093 169 F CA -0.785 57.305 58.000 0.151 0.000 1.003 169 F CB 1.186 40.338 39.000 0.254 0.000 1.151 169 F HN 0.371 nan 8.300 nan 0.000 0.474 170 I N -0.312 120.388 120.570 0.217 0.000 3.002 170 I HA 0.714 4.882 4.170 -0.003 0.000 0.310 170 I C -3.017 173.128 176.117 0.046 0.000 1.087 170 I CA -3.062 58.309 61.300 0.118 0.000 1.017 170 I CB 2.256 40.340 38.000 0.139 0.000 1.226 170 I HN 0.211 nan 8.210 nan 0.000 0.443 171 P HA 0.099 nan 4.420 nan 0.000 0.271 171 P C -1.239 175.997 177.300 -0.107 0.000 1.216 171 P CA 0.197 63.241 63.100 -0.092 0.000 0.771 171 P CB 0.170 31.809 31.700 -0.101 0.000 0.864 172 Y N 3.813 123.947 120.300 -0.277 0.000 2.610 172 Y HA -0.044 4.504 4.550 -0.003 0.000 0.332 172 Y C 1.344 176.801 175.900 -0.738 0.000 1.201 172 Y CA 0.925 58.766 58.100 -0.432 0.000 1.465 172 Y CB -0.197 38.105 38.460 -0.263 0.000 1.283 172 Y HN 0.503 nan 8.280 nan 0.000 0.563 173 N N 1.572 118.963 118.700 -2.182 0.000 2.909 173 N HA -0.267 4.472 4.740 -0.003 0.000 0.242 173 N C -1.109 173.868 175.510 -0.888 0.000 0.975 173 N CA 1.312 53.273 53.050 -1.815 0.000 0.921 173 N CB -1.183 36.812 38.487 -0.820 0.000 1.112 173 N HN 0.698 nan 8.380 nan 0.000 0.581 174 D N 1.147 121.166 120.400 -0.636 0.000 2.380 174 D HA 0.310 4.949 4.640 -0.003 0.000 0.230 174 D C 1.370 177.762 176.300 0.154 0.000 1.154 174 D CA -0.254 53.666 54.000 -0.133 0.000 0.859 174 D CB 1.072 41.827 40.800 -0.076 0.000 1.045 174 D HN -0.128 nan 8.370 nan 0.000 0.495 175 V N 4.494 124.514 119.914 0.178 0.000 2.223 175 V HA -0.253 3.865 4.120 -0.003 0.000 0.244 175 V C 2.774 178.935 176.094 0.111 0.000 1.045 175 V CA 2.711 65.130 62.300 0.199 0.000 1.000 175 V CB -0.966 30.930 31.823 0.122 0.000 0.635 175 V HN 0.749 nan 8.190 nan 0.000 0.445 176 E N 0.012 120.253 120.200 0.067 0.000 2.118 176 E HA -0.254 4.094 4.350 -0.003 0.000 0.195 176 E C 2.186 178.816 176.600 0.049 0.000 0.992 176 E CA 2.011 58.437 56.400 0.045 0.000 0.804 176 E CB -0.973 28.745 29.700 0.029 0.000 0.741 176 E HN 0.720 nan 8.360 nan 0.000 0.458 177 A N 0.115 122.971 122.820 0.061 0.000 1.902 177 A HA 0.105 4.423 4.320 -0.003 0.000 0.217 177 A C 2.464 180.095 177.584 0.079 0.000 1.181 177 A CA 1.771 53.845 52.037 0.062 0.000 0.623 177 A CB -0.443 18.591 19.000 0.056 0.000 0.818 177 A HN 0.626 nan 8.150 nan 0.000 0.443 178 L N 0.029 121.323 121.223 0.119 0.000 2.046 178 L HA -0.075 4.264 4.340 -0.003 0.000 0.208 178 L C 2.733 179.624 176.870 0.036 0.000 1.077 178 L CA 3.107 58.004 54.840 0.096 0.000 0.747 178 L CB -0.927 41.195 42.059 0.104 0.000 0.896 178 L HN 0.403 nan 8.230 nan 0.000 0.432 179 K N -0.059 120.358 120.400 0.028 0.000 2.063 179 K HA -0.137 4.181 4.320 -0.003 0.000 0.208 179 K C 2.381 178.988 176.600 0.012 0.000 1.048 179 K CA 2.264 58.557 56.287 0.009 0.000 0.928 179 K CB -1.714 30.792 32.500 0.010 0.000 0.713 179 K HN 0.563 nan 8.250 nan 0.000 0.442 180 R N 0.290 120.803 120.500 0.021 0.000 2.148 180 R HA 0.395 4.733 4.340 -0.003 0.000 0.227 180 R C 2.666 178.978 176.300 0.019 0.000 1.103 180 R CA 1.797 57.908 56.100 0.019 0.000 0.983 180 R CB -1.186 29.128 30.300 0.023 0.000 0.874 180 R HN 0.812 nan 8.270 nan 0.000 0.451 181 A N -0.042 122.793 122.820 0.025 0.000 2.030 181 A HA 0.340 4.659 4.320 -0.003 0.000 0.215 181 A C 0.962 178.552 177.584 0.010 0.000 1.164 181 A CA 0.641 52.692 52.037 0.023 0.000 0.697 181 A CB 0.190 19.213 19.000 0.038 0.000 0.827 181 A HN 0.282 nan 8.150 nan 0.000 0.457 182 V N 3.011 122.928 119.914 0.005 0.000 2.389 182 V HA 0.350 4.468 4.120 -0.003 0.000 0.264 182 V C -0.538 175.552 176.094 -0.007 0.000 1.049 182 V CA -0.270 62.028 62.300 -0.004 0.000 0.932 182 V CB 0.339 32.154 31.823 -0.013 0.000 1.011 182 V HN 0.689 nan 8.190 nan 0.000 0.475 183 D N 2.903 123.297 120.400 -0.010 0.000 2.758 183 D HA 0.270 4.909 4.640 -0.003 0.000 0.279 183 D C 0.535 176.825 176.300 -0.016 0.000 1.111 183 D CA -0.909 53.084 54.000 -0.012 0.000 1.109 183 D CB 0.875 41.668 40.800 -0.012 0.000 1.428 183 D HN 0.127 nan 8.370 nan 0.000 0.586 184 E N -0.967 119.223 120.200 -0.017 0.000 2.515 184 E HA -0.040 4.309 4.350 -0.003 0.000 0.201 184 E C 0.277 176.860 176.600 -0.029 0.000 1.071 184 E CA 0.751 57.139 56.400 -0.021 0.000 0.880 184 E CB -0.011 29.677 29.700 -0.020 0.000 0.828 184 E HN 0.427 nan 8.360 nan 0.000 0.540 185 E N -1.113 119.067 120.200 -0.033 0.000 2.583 185 E HA 0.093 4.441 4.350 -0.003 0.000 0.213 185 E C -0.394 176.170 176.600 -0.061 0.000 0.989 185 E CA 0.004 56.375 56.400 -0.049 0.000 0.991 185 E CB 0.997 30.667 29.700 -0.051 0.000 1.040 185 E HN -0.039 nan 8.360 nan 0.000 0.481 186 T N 1.217 115.747 114.554 -0.041 0.000 2.729 186 T HA 0.277 4.625 4.350 -0.003 0.000 0.296 186 T C 1.065 175.757 174.700 -0.014 0.000 0.928 186 T CA -0.117 61.962 62.100 -0.034 0.000 1.045 186 T CB 1.484 70.346 68.868 -0.009 0.000 0.902 186 T HN 0.123 nan 8.240 nan 0.000 0.500 187 A N 3.178 125.980 122.820 -0.029 0.000 1.929 187 A HA 0.582 4.900 4.320 -0.003 0.000 0.216 187 A C 1.174 178.839 177.584 0.134 0.000 1.176 187 A CA 0.886 52.942 52.037 0.032 0.000 0.628 187 A CB -0.090 18.886 19.000 -0.040 0.000 0.816 187 A HN 1.089 nan 8.150 nan 0.000 0.444 188 A N -2.623 120.311 122.820 0.190 0.000 2.583 188 A HA 0.528 4.847 4.320 -0.003 0.000 0.292 188 A C -1.305 176.356 177.584 0.129 0.000 1.045 188 A CA -0.323 51.806 52.037 0.154 0.000 0.672 188 A CB 0.347 19.441 19.000 0.158 0.000 1.283 188 A HN 0.531 nan 8.150 nan 0.000 0.419 189 V N 1.591 121.530 119.914 0.041 0.000 2.483 189 V HA 0.644 4.763 4.120 -0.003 0.000 0.295 189 V C -0.337 175.749 176.094 -0.013 0.000 1.035 189 V CA -0.361 61.946 62.300 0.011 0.000 0.896 189 V CB 1.596 33.401 31.823 -0.029 0.000 0.986 189 V HN 0.784 nan 8.190 nan 0.000 0.447 190 I N 6.026 126.590 120.570 -0.010 0.000 2.439 190 I HA 0.631 4.799 4.170 -0.003 0.000 0.285 190 I C -1.383 174.761 176.117 0.046 0.000 1.021 190 I CA -0.300 60.989 61.300 -0.017 0.000 1.091 190 I CB 0.953 38.906 38.000 -0.077 0.000 1.242 190 I HN 0.521 nan 8.210 nan 0.000 0.439 191 L N 6.239 127.499 121.223 0.062 0.000 2.393 191 L HA 0.537 4.875 4.340 -0.003 0.000 0.260 191 L C -0.858 176.095 176.870 0.139 0.000 1.002 191 L CA -0.783 54.144 54.840 0.146 0.000 0.818 191 L CB 2.426 44.591 42.059 0.175 0.000 1.369 191 L HN 0.496 nan 8.230 nan 0.000 0.412 192 E N 1.722 122.032 120.200 0.183 0.000 2.216 192 E HA 0.237 4.585 4.350 -0.003 0.000 0.279 192 E C -1.883 174.839 176.600 0.204 0.000 0.997 192 E CA -1.596 54.895 56.400 0.153 0.000 0.817 192 E CB 1.749 31.510 29.700 0.101 0.000 1.096 192 E HN 0.296 nan 8.360 nan 0.000 0.393 193 P HA -0.091 nan 4.420 nan 0.000 0.220 193 P C -0.439 176.988 177.300 0.212 0.000 1.148 193 P CA 0.832 63.997 63.100 0.108 0.000 0.803 193 P CB 0.405 32.207 31.700 0.170 0.000 0.782 194 V N 0.039 120.074 119.914 0.202 0.000 2.577 194 V HA 0.128 4.246 4.120 -0.003 0.000 0.294 194 V C -0.307 175.826 176.094 0.065 0.000 1.052 194 V CA -0.861 61.543 62.300 0.173 0.000 0.891 194 V CB 1.553 33.470 31.823 0.157 0.000 1.017 194 V HN -0.085 nan 8.190 nan 0.000 0.436 195 Q N 2.323 122.075 119.800 -0.080 0.000 2.274 195 Q HA 0.213 4.551 4.340 -0.003 0.000 0.280 195 Q C 1.195 177.167 176.000 -0.047 0.000 1.047 195 Q CA 0.700 56.412 55.803 -0.151 0.000 0.907 195 Q CB 1.507 30.012 28.738 -0.388 0.000 1.171 195 Q HN 0.919 nan 8.270 nan 0.000 0.381 196 G N 2.327 111.121 108.800 -0.011 0.000 2.655 196 G HA2 -0.162 3.796 3.960 -0.003 0.000 0.217 196 G HA3 -0.162 3.796 3.960 -0.003 0.000 0.217 196 G C 0.979 175.849 174.900 -0.050 0.000 1.279 196 G CA -0.005 45.087 45.100 -0.014 0.000 0.870 196 G HN 0.531 nan 8.290 nan 0.000 0.560 197 E N 0.998 121.146 120.200 -0.088 0.000 2.160 197 E HA -0.092 4.257 4.350 -0.003 0.000 0.195 197 E C 2.578 179.154 176.600 -0.040 0.000 0.991 197 E CA 0.957 57.292 56.400 -0.109 0.000 0.810 197 E CB -0.658 28.923 29.700 -0.197 0.000 0.742 197 E HN 0.333 nan 8.360 nan 0.000 0.466 198 G N -0.218 108.567 108.800 -0.024 0.000 2.708 198 G HA2 0.024 3.982 3.960 -0.003 0.000 0.210 198 G HA3 0.024 3.982 3.960 -0.003 0.000 0.210 198 G C 0.952 175.821 174.900 -0.051 0.000 1.141 198 G CA 0.668 45.745 45.100 -0.039 0.000 0.788 198 G HN 0.404 nan 8.290 nan 0.000 0.531 199 G N -1.306 107.470 108.800 -0.041 0.000 2.151 199 G HA2 -0.003 3.955 3.960 -0.003 0.000 0.156 199 G HA3 -0.003 3.955 3.960 -0.003 0.000 0.156 199 G C 0.364 175.256 174.900 -0.014 0.000 1.017 199 G CA -0.196 44.887 45.100 -0.027 0.000 0.686 199 G HN 1.340 nan 8.290 nan 0.000 0.503 200 V N -1.115 118.793 119.914 -0.011 0.000 5.574 200 V HA -0.242 3.877 4.120 -0.003 0.000 0.296 200 V C 0.612 176.725 176.094 0.031 0.000 0.678 200 V CA 1.923 64.235 62.300 0.021 0.000 1.093 200 V CB -1.239 30.612 31.823 0.047 0.000 1.279 200 V HN 0.890 nan 8.190 nan 0.000 0.446 201 R N 3.683 124.198 120.500 0.024 0.000 2.435 201 R HA 0.513 4.851 4.340 -0.003 0.000 0.308 201 R C -2.807 173.613 176.300 0.199 0.000 0.975 201 R CA -1.856 54.293 56.100 0.082 0.000 0.867 201 R CB 2.287 32.615 30.300 0.047 0.000 1.171 201 R HN 0.288 nan 8.270 nan 0.000 0.470 202 P HA 0.041 nan 4.420 nan 0.000 0.271 202 P C -0.605 176.882 177.300 0.312 0.000 1.218 202 P CA -0.044 63.207 63.100 0.252 0.000 0.780 202 P CB 0.947 32.751 31.700 0.173 0.000 0.901 203 A N 2.371 125.371 122.820 0.300 0.000 2.332 203 A HA 0.531 4.850 4.320 -0.003 0.000 0.258 203 A C 0.482 178.178 177.584 0.187 0.000 1.087 203 A CA 0.023 52.095 52.037 0.059 0.000 0.802 203 A CB -0.302 18.628 19.000 -0.116 0.000 1.042 203 A HN 0.595 nan 8.150 nan 0.000 0.489 204 T N -1.354 113.270 114.554 0.118 0.000 2.934 204 T HA 0.527 4.875 4.350 -0.003 0.000 0.283 204 T C -2.220 172.688 174.700 0.347 0.000 1.005 204 T CA -1.624 60.617 62.100 0.235 0.000 1.041 204 T CB 1.285 70.220 68.868 0.111 0.000 1.042 204 T HN 0.265 nan 8.240 nan 0.000 0.505 205 P HA -0.039 nan 4.420 nan 0.000 0.216 205 P C 1.180 178.615 177.300 0.225 0.000 1.153 205 P CA 0.966 64.315 63.100 0.415 0.000 0.848 205 P CB 0.078 31.943 31.700 0.275 0.000 0.787 206 E N -1.313 118.986 120.200 0.164 0.000 2.058 206 E HA -0.194 4.155 4.350 -0.003 0.000 0.194 206 E C 1.754 178.418 176.600 0.108 0.000 0.997 206 E CA 1.059 57.527 56.400 0.113 0.000 0.801 206 E CB -1.199 28.559 29.700 0.096 0.000 0.746 206 E HN 0.194 nan 8.360 nan 0.000 0.450 207 F N 0.907 120.825 119.950 -0.054 0.000 2.075 207 F HA -0.128 4.397 4.527 -0.003 0.000 0.297 207 F C 1.809 177.533 175.800 -0.126 0.000 1.113 207 F CA 1.378 59.305 58.000 -0.121 0.000 1.218 207 F CB -0.247 38.614 39.000 -0.231 0.000 0.984 207 F HN -0.045 nan 8.300 nan 0.000 0.472 208 L N -0.144 120.953 121.223 -0.209 0.000 2.093 208 L HA -0.183 4.156 4.340 -0.003 0.000 0.208 208 L C 2.957 179.711 176.870 -0.193 0.000 1.085 208 L CA 1.414 56.059 54.840 -0.325 0.000 0.755 208 L CB -1.091 40.735 42.059 -0.387 0.000 0.904 208 L HN 0.181 nan 8.230 nan 0.000 0.435 209 R N 0.350 120.810 120.500 -0.068 0.000 2.075 209 R HA -0.019 4.320 4.340 -0.003 0.000 0.232 209 R C 2.321 178.573 176.300 -0.081 0.000 1.126 209 R CA 1.443 57.525 56.100 -0.030 0.000 0.963 209 R CB -1.486 28.831 30.300 0.029 0.000 0.858 209 R HN 0.463 nan 8.270 nan 0.000 0.435 210 A N 0.970 123.725 122.820 -0.108 0.000 1.883 210 A HA 0.172 4.491 4.320 -0.003 0.000 0.217 210 A C 2.834 180.308 177.584 -0.183 0.000 1.186 210 A CA 2.154 54.119 52.037 -0.119 0.000 0.624 210 A CB -0.952 17.989 19.000 -0.098 0.000 0.822 210 A HN 0.967 nan 8.150 nan 0.000 0.444 211 A N -0.156 122.473 122.820 -0.319 0.000 1.883 211 A HA -0.190 4.128 4.320 -0.003 0.000 0.217 211 A C 2.190 179.665 177.584 -0.183 0.000 1.186 211 A CA 2.325 54.175 52.037 -0.313 0.000 0.624 211 A CB -0.500 18.228 19.000 -0.453 0.000 0.822 211 A HN 0.493 nan 8.150 nan 0.000 0.444 212 R N -0.170 120.236 120.500 -0.156 0.000 2.083 212 R HA -0.110 4.228 4.340 -0.003 0.000 0.237 212 R C 2.190 178.443 176.300 -0.079 0.000 1.137 212 R CA 2.619 58.656 56.100 -0.105 0.000 0.951 212 R CB -1.002 29.249 30.300 -0.081 0.000 0.851 212 R HN 0.525 nan 8.270 nan 0.000 0.434 213 E N 0.446 120.603 120.200 -0.071 0.000 2.046 213 E HA -0.092 4.256 4.350 -0.003 0.000 0.190 213 E C 1.885 178.457 176.600 -0.047 0.000 0.982 213 E CA 1.369 57.739 56.400 -0.050 0.000 0.800 213 E CB -0.871 28.805 29.700 -0.039 0.000 0.756 213 E HN 0.392 nan 8.360 nan 0.000 0.449 214 I N 1.863 122.398 120.570 -0.057 0.000 2.394 214 I HA -0.172 3.996 4.170 -0.003 0.000 0.251 214 I C 2.658 178.750 176.117 -0.042 0.000 1.136 214 I CA 2.433 63.706 61.300 -0.046 0.000 1.425 214 I CB -0.317 37.653 38.000 -0.051 0.000 1.079 214 I HN 0.452 nan 8.210 nan 0.000 0.425 215 T N -2.174 112.348 114.554 -0.053 0.000 2.821 215 T HA -0.181 4.167 4.350 -0.003 0.000 0.267 215 T C 1.836 176.520 174.700 -0.028 0.000 1.046 215 T CA 1.254 63.330 62.100 -0.040 0.000 1.139 215 T CB -0.536 68.301 68.868 -0.052 0.000 0.871 215 T HN 0.455 nan 8.240 nan 0.000 0.454 216 Q N 0.969 120.749 119.800 -0.034 0.000 2.046 216 Q HA -0.088 4.250 4.340 -0.003 0.000 0.200 216 Q C 2.560 178.551 176.000 -0.016 0.000 0.975 216 Q CA 1.536 57.324 55.803 -0.024 0.000 0.836 216 Q CB -0.161 28.559 28.738 -0.030 0.000 0.896 216 Q HN 0.689 nan 8.270 nan 0.000 0.428 217 E N 0.499 120.687 120.200 -0.019 0.000 2.085 217 E HA -0.171 4.177 4.350 -0.003 0.000 0.194 217 E C 1.551 178.144 176.600 -0.011 0.000 0.994 217 E CA 0.807 57.199 56.400 -0.014 0.000 0.801 217 E CB 0.093 29.783 29.700 -0.016 0.000 0.743 217 E HN 0.110 nan 8.360 nan 0.000 0.453 218 K N -0.593 119.800 120.400 -0.012 0.000 2.404 218 K HA 0.080 4.398 4.320 -0.003 0.000 0.194 218 K C 1.057 177.654 176.600 -0.005 0.000 1.023 218 K CA 0.679 56.961 56.287 -0.010 0.000 1.094 218 K CB 0.862 33.355 32.500 -0.012 0.000 0.841 218 K HN 0.282 nan 8.250 nan 0.000 0.523 219 G N 1.263 110.064 108.800 0.002 0.000 2.143 219 G HA2 -0.287 3.671 3.960 -0.003 0.000 0.248 219 G HA3 -0.287 3.671 3.960 -0.003 0.000 0.248 219 G C 0.235 175.153 174.900 0.029 0.000 0.991 219 G CA 0.395 45.504 45.100 0.016 0.000 0.689 219 G HN 0.539 nan 8.290 nan 0.000 0.522 220 A N -0.553 122.278 122.820 0.018 0.000 2.282 220 A HA 0.874 5.192 4.320 -0.003 0.000 0.319 220 A C 0.377 177.976 177.584 0.024 0.000 1.121 220 A CA -0.586 51.467 52.037 0.027 0.000 0.836 220 A CB 0.899 19.906 19.000 0.011 0.000 1.146 220 A HN 0.722 nan 8.150 nan 0.000 0.494 221 L N 0.875 122.119 121.223 0.036 0.000 2.343 221 L HA 0.439 4.777 4.340 -0.003 0.000 0.275 221 L C -0.645 176.213 176.870 -0.020 0.000 1.056 221 L CA -0.808 54.033 54.840 0.001 0.000 0.804 221 L CB 1.449 43.513 42.059 0.008 0.000 1.203 221 L HN 0.645 nan 8.230 nan 0.000 0.440 222 L N 4.206 125.396 121.223 -0.056 0.000 2.287 222 L HA 0.518 4.856 4.340 -0.003 0.000 0.287 222 L C -0.612 176.210 176.870 -0.080 0.000 1.022 222 L CA 0.134 54.931 54.840 -0.071 0.000 0.814 222 L CB 0.951 42.953 42.059 -0.095 0.000 1.217 222 L HN 0.335 nan 8.230 nan 0.000 0.420 223 I N 6.437 126.968 120.570 -0.065 0.000 2.355 223 I HA 0.315 4.483 4.170 -0.003 0.000 0.288 223 I C -0.669 175.422 176.117 -0.044 0.000 0.999 223 I CA -0.460 60.801 61.300 -0.065 0.000 1.163 223 I CB 1.386 39.346 38.000 -0.067 0.000 1.316 223 I HN 0.443 nan 8.210 nan 0.000 0.454 224 L N 5.787 126.987 121.223 -0.039 0.000 2.280 224 L HA 0.317 4.655 4.340 -0.003 0.000 0.287 224 L C -0.185 176.712 176.870 0.045 0.000 1.023 224 L CA -0.468 54.378 54.840 0.010 0.000 0.819 224 L CB 1.323 43.394 42.059 0.019 0.000 1.212 224 L HN 0.551 nan 8.230 nan 0.000 0.420 225 D N 4.578 125.022 120.400 0.073 0.000 2.393 225 D HA 0.054 4.692 4.640 -0.003 0.000 0.232 225 D C 0.132 176.514 176.300 0.136 0.000 1.192 225 D CA 0.120 54.178 54.000 0.095 0.000 0.882 225 D CB 0.817 41.676 40.800 0.099 0.000 1.038 225 D HN 0.512 nan 8.370 nan 0.000 0.499 226 E N 3.694 123.986 120.200 0.154 0.000 2.609 226 E HA 0.111 4.459 4.350 -0.003 0.000 0.208 226 E C 1.488 178.212 176.600 0.205 0.000 1.013 226 E CA -0.239 56.284 56.400 0.204 0.000 1.093 226 E CB 0.619 30.483 29.700 0.274 0.000 1.129 226 E HN 0.590 nan 8.360 nan 0.000 0.450 227 I N 0.797 121.470 120.570 0.173 0.000 2.361 227 I HA -0.308 3.860 4.170 -0.003 0.000 0.251 227 I C 2.534 178.749 176.117 0.163 0.000 1.133 227 I CA 1.505 62.907 61.300 0.169 0.000 1.413 227 I CB 0.179 38.276 38.000 0.162 0.000 1.073 227 I HN 0.137 nan 8.210 nan 0.000 0.424 228 Q N 0.044 119.935 119.800 0.153 0.000 2.390 228 Q HA -0.078 4.260 4.340 -0.003 0.000 0.216 228 Q C 1.993 178.072 176.000 0.133 0.000 0.916 228 Q CA 1.396 57.277 55.803 0.130 0.000 0.911 228 Q CB 0.105 28.907 28.738 0.106 0.000 1.035 228 Q HN 0.448 nan 8.270 nan 0.000 0.541 229 T N -2.343 112.301 114.554 0.150 0.000 3.113 229 T HA 0.277 4.625 4.350 -0.003 0.000 0.256 229 T C 0.963 175.756 174.700 0.155 0.000 1.131 229 T CA 0.107 62.296 62.100 0.148 0.000 1.074 229 T CB -0.024 68.943 68.868 0.165 0.000 0.944 229 T HN 0.276 nan 8.240 nan 0.000 0.516 230 G N 1.084 110.006 108.800 0.204 0.000 2.621 230 G HA2 0.446 4.404 3.960 -0.003 0.000 0.271 230 G HA3 0.446 4.404 3.960 -0.003 0.000 0.271 230 G C 0.287 175.227 174.900 0.066 0.000 1.236 230 G CA -0.792 44.450 45.100 0.237 0.000 0.958 230 G HN 0.295 nan 8.290 nan 0.000 0.512 231 M N -0.762 118.767 119.600 -0.118 0.000 2.297 231 M HA -0.193 4.286 4.480 -0.003 0.000 0.200 231 M C 1.393 177.680 176.300 -0.023 0.000 0.414 231 M CA 1.071 56.315 55.300 -0.094 0.000 0.449 231 M CB -2.278 30.357 32.600 0.060 0.000 1.436 231 M HN 2.233 nan 8.290 nan 0.000 0.912 232 G N -0.113 108.640 108.800 -0.079 0.000 2.168 232 G HA2 -0.393 3.565 3.960 -0.003 0.000 0.257 232 G HA3 -0.393 3.565 3.960 -0.003 0.000 0.257 232 G C 0.736 175.695 174.900 0.099 0.000 0.997 232 G CA 1.238 46.401 45.100 0.105 0.000 0.708 232 G HN 0.665 nan 8.290 nan 0.000 0.520 233 R N 0.887 121.424 120.500 0.062 0.000 2.115 233 R HA 0.000 4.338 4.340 -0.003 0.000 0.230 233 R C 2.598 178.950 176.300 0.086 0.000 1.111 233 R CA 2.617 58.765 56.100 0.079 0.000 0.976 233 R CB -0.633 29.718 30.300 0.085 0.000 0.870 233 R HN 0.688 nan 8.270 nan 0.000 0.445 234 T N -4.287 110.311 114.554 0.074 0.000 3.105 234 T HA 0.370 4.718 4.350 -0.003 0.000 0.253 234 T C 1.142 175.883 174.700 0.068 0.000 1.047 234 T CA 0.213 62.355 62.100 0.071 0.000 0.944 234 T CB 0.689 69.595 68.868 0.063 0.000 1.016 234 T HN 0.367 nan 8.240 nan 0.000 0.544 235 G N 0.788 109.645 108.800 0.095 0.000 2.284 235 G HA2 -0.111 3.848 3.960 -0.003 0.000 0.201 235 G HA3 -0.111 3.848 3.960 -0.003 0.000 0.201 235 G C -0.126 174.853 174.900 0.132 0.000 0.998 235 G CA -0.301 44.874 45.100 0.127 0.000 0.651 235 G HN 0.638 nan 8.290 nan 0.000 0.489 236 K N -0.634 119.750 120.400 -0.027 0.000 2.444 236 K HA 0.583 4.901 4.320 -0.003 0.000 0.252 236 K C 0.998 177.272 176.600 -0.543 0.000 0.993 236 K CA -0.744 55.322 56.287 -0.368 0.000 0.847 236 K CB 2.157 34.463 32.500 -0.323 0.000 1.340 236 K HN 0.066 nan 8.250 nan 0.000 0.446 237 R N 0.434 120.247 120.500 -1.146 0.000 2.133 237 R HA -0.122 4.217 4.340 -0.003 0.000 0.245 237 R C -0.259 175.420 176.300 -1.034 0.000 1.137 237 R CA 1.933 57.377 56.100 -1.094 0.000 0.947 237 R CB 0.013 29.585 30.300 -1.212 0.000 0.865 237 R HN 0.409 nan 8.270 nan 0.000 0.437 238 F N -2.742 116.913 119.950 -0.493 0.000 2.565 238 F HA 0.418 4.944 4.527 -0.002 0.000 0.313 238 F C 0.790 176.306 175.800 -0.473 0.000 1.091 238 F CA -0.590 57.125 58.000 -0.475 0.000 0.915 238 F CB 1.894 40.441 39.000 -0.756 0.000 1.208 238 F HN -0.039 nan 8.300 nan 0.000 0.453 239 A N 2.211 125.039 122.820 0.013 0.000 1.978 239 A HA -0.199 4.119 4.320 -0.003 0.000 0.220 239 A C 1.862 179.617 177.584 0.286 0.000 1.170 239 A CA 1.933 54.054 52.037 0.141 0.000 0.636 239 A CB -1.127 18.029 19.000 0.260 0.000 0.810 239 A HN 0.790 nan 8.150 nan 0.000 0.448 240 F N 0.576 120.729 119.950 0.337 0.000 2.333 240 F HA -0.039 4.487 4.527 -0.003 0.000 0.300 240 F C 1.569 177.540 175.800 0.286 0.000 1.083 240 F CA 1.129 59.334 58.000 0.341 0.000 1.395 240 F CB -0.926 38.169 39.000 0.158 0.000 1.056 240 F HN 0.320 nan 8.300 nan 0.000 0.529 241 E N -0.275 119.839 120.200 -0.142 0.000 2.265 241 E HA -0.241 4.107 4.350 -0.003 0.000 0.196 241 E C 1.843 178.456 176.600 0.020 0.000 0.996 241 E CA 1.108 57.484 56.400 -0.041 0.000 0.832 241 E CB -0.613 28.923 29.700 -0.274 0.000 0.756 241 E HN 0.594 nan 8.360 nan 0.000 0.491 242 H N -0.545 118.454 119.070 -0.119 0.000 2.535 242 H HA -0.010 4.544 4.556 -0.003 0.000 0.273 242 H C 0.871 175.926 175.328 -0.455 0.000 0.983 242 H CA 0.752 56.610 56.048 -0.317 0.000 1.238 242 H CB 0.153 29.632 29.762 -0.472 0.000 1.412 242 H HN 0.152 nan 8.280 nan 0.000 0.562 243 F N -0.510 119.584 119.950 0.240 0.000 2.704 243 F HA 0.269 4.794 4.527 -0.003 0.000 0.304 243 F C 1.886 177.752 175.800 0.110 0.000 1.094 243 F CA 0.484 58.599 58.000 0.192 0.000 1.275 243 F CB 0.554 39.679 39.000 0.209 0.000 1.073 243 F HN 0.219 nan 8.300 nan 0.000 0.586 244 G N 2.358 111.299 108.800 0.233 0.000 2.221 244 G HA2 -0.304 3.654 3.960 -0.003 0.000 0.265 244 G HA3 -0.304 3.654 3.960 -0.003 0.000 0.265 244 G C 0.074 175.062 174.900 0.147 0.000 1.041 244 G CA 0.593 45.786 45.100 0.156 0.000 0.807 244 G HN 0.533 nan 8.290 nan 0.000 0.502 245 I N -3.559 117.125 120.570 0.190 0.000 2.785 245 I HA 0.857 5.025 4.170 -0.003 0.000 0.302 245 I C -0.358 175.730 176.117 -0.048 0.000 1.069 245 I CA -1.717 59.623 61.300 0.067 0.000 1.045 245 I CB 2.499 40.529 38.000 0.049 0.000 1.236 245 I HN -0.111 nan 8.210 nan 0.000 0.429 246 V N 4.980 124.801 119.914 -0.154 0.000 2.378 246 V HA 0.463 4.581 4.120 -0.003 0.000 0.288 246 V C -1.874 174.050 176.094 -0.283 0.000 1.016 246 V CA -1.287 60.813 62.300 -0.332 0.000 0.840 246 V CB 1.295 32.970 31.823 -0.247 0.000 0.994 246 V HN 0.737 nan 8.190 nan 0.000 0.431 247 P HA 0.245 nan 4.420 nan 0.000 0.286 247 P C -0.213 176.958 177.300 -0.215 0.000 1.293 247 P CA -0.081 62.876 63.100 -0.239 0.000 0.770 247 P CB 1.498 33.058 31.700 -0.234 0.000 1.206 248 D N -1.052 119.245 120.400 -0.170 0.000 2.324 248 D HA 0.206 4.844 4.640 -0.003 0.000 0.212 248 D C 0.571 176.765 176.300 -0.176 0.000 0.984 248 D CA 1.007 54.908 54.000 -0.165 0.000 0.885 248 D CB 0.558 41.274 40.800 -0.140 0.000 0.996 248 D HN 0.309 nan 8.370 nan 0.000 0.505 249 I N 1.292 121.764 120.570 -0.164 0.000 2.569 249 I HA 0.222 4.390 4.170 -0.003 0.000 0.290 249 I C -1.361 174.669 176.117 -0.146 0.000 1.088 249 I CA -0.977 60.226 61.300 -0.162 0.000 1.047 249 I CB 2.993 40.910 38.000 -0.139 0.000 1.237 249 I HN -0.233 nan 8.210 nan 0.000 0.421 250 L N 6.526 127.658 121.223 -0.151 0.000 2.325 250 L HA 0.629 4.967 4.340 -0.003 0.000 0.281 250 L C -0.054 176.779 176.870 -0.062 0.000 1.004 250 L CA 0.151 54.919 54.840 -0.120 0.000 0.823 250 L CB 1.723 43.667 42.059 -0.191 0.000 1.236 250 L HN 0.702 nan 8.230 nan 0.000 0.415 251 T N 3.752 118.301 114.554 -0.007 0.000 2.794 251 T HA 0.777 5.125 4.350 -0.003 0.000 0.280 251 T C -0.272 174.481 174.700 0.088 0.000 0.987 251 T CA -0.635 61.489 62.100 0.040 0.000 0.993 251 T CB 0.946 69.842 68.868 0.046 0.000 0.939 251 T HN 0.536 nan 8.240 nan 0.000 0.449 252 L N 1.708 123.002 121.223 0.119 0.000 2.327 252 L HA 0.959 5.297 4.340 -0.003 0.000 0.258 252 L C 0.158 177.130 176.870 0.170 0.000 1.024 252 L CA -1.202 53.740 54.840 0.170 0.000 0.825 252 L CB 1.887 44.074 42.059 0.213 0.000 1.386 252 L HN 1.044 nan 8.230 nan 0.000 0.417 253 A N -0.346 122.580 122.820 0.177 0.000 5.813 253 A HA 0.471 4.789 4.320 -0.003 0.000 0.186 253 A C -0.415 177.256 177.584 0.143 0.000 0.898 253 A CA -0.085 52.042 52.037 0.150 0.000 0.822 253 A CB 0.179 19.260 19.000 0.136 0.000 2.156 253 A HN 0.498 nan 8.150 nan 0.000 1.053 254 K N -2.123 118.350 120.400 0.123 0.000 3.860 254 K HA -0.328 3.990 4.320 -0.003 0.000 0.215 254 K C 1.632 178.287 176.600 0.092 0.000 0.729 254 K CA 2.825 59.177 56.287 0.110 0.000 0.634 254 K CB -2.035 30.538 32.500 0.121 0.000 0.774 254 K HN 1.830 nan 8.250 nan 0.000 0.793 255 A N 1.003 123.882 122.820 0.098 0.000 2.206 255 A HA 0.038 4.357 4.320 -0.003 0.000 0.211 255 A C 2.021 179.669 177.584 0.108 0.000 1.158 255 A CA 1.303 53.389 52.037 0.082 0.000 0.761 255 A CB -0.211 18.833 19.000 0.074 0.000 0.801 255 A HN 0.386 nan 8.150 nan 0.000 0.473 256 L N -0.197 121.114 121.223 0.146 0.000 2.129 256 L HA -0.106 4.232 4.340 -0.003 0.000 0.212 256 L C 1.887 178.858 176.870 0.170 0.000 1.087 256 L CA 2.160 57.120 54.840 0.199 0.000 0.757 256 L CB -0.445 41.759 42.059 0.242 0.000 0.896 256 L HN 0.286 nan 8.230 nan 0.000 0.434 257 G N -2.574 106.281 108.800 0.092 0.000 3.393 257 G HA2 0.348 4.306 3.960 -0.003 0.000 0.255 257 G HA3 0.348 4.306 3.960 -0.003 0.000 0.255 257 G C 1.056 175.973 174.900 0.028 0.000 1.097 257 G CA 0.190 45.316 45.100 0.043 0.000 0.780 257 G HN 0.731 nan 8.290 nan 0.000 0.540 258 G N -0.675 108.148 108.800 0.038 0.000 2.233 258 G HA2 0.140 4.098 3.960 -0.003 0.000 0.270 258 G HA3 0.140 4.098 3.960 -0.003 0.000 0.270 258 G C 1.177 176.069 174.900 -0.013 0.000 1.011 258 G CA 1.342 46.445 45.100 0.004 0.000 0.762 258 G HN 1.827 nan 8.290 nan 0.000 0.511 259 G N -2.924 105.874 108.800 -0.004 0.000 2.905 259 G HA2 0.057 4.015 3.960 -0.003 0.000 0.196 259 G HA3 0.057 4.015 3.960 -0.003 0.000 0.196 259 G C 0.400 175.289 174.900 -0.018 0.000 1.044 259 G CA 0.174 45.269 45.100 -0.008 0.000 0.778 259 G HN 1.448 nan 8.290 nan 0.000 0.474 260 V N 3.425 123.322 119.914 -0.029 0.000 2.655 260 V HA 0.361 4.479 4.120 -0.003 0.000 0.300 260 V C -1.613 174.450 176.094 -0.051 0.000 1.044 260 V CA -0.688 61.580 62.300 -0.053 0.000 1.095 260 V CB 0.969 32.751 31.823 -0.068 0.000 0.952 260 V HN 0.206 nan 8.190 nan 0.000 0.485 261 P HA 0.214 nan 4.420 nan 0.000 0.258 261 P C -0.849 176.418 177.300 -0.056 0.000 1.187 261 P CA 0.339 63.410 63.100 -0.049 0.000 0.767 261 P CB 0.229 31.884 31.700 -0.075 0.000 0.770 262 L N 3.798 125.008 121.223 -0.021 0.000 2.591 262 L HA 0.825 5.164 4.340 -0.003 0.000 0.257 262 L C -0.628 176.261 176.870 0.031 0.000 0.935 262 L CA -0.117 54.703 54.840 -0.034 0.000 0.873 262 L CB 1.960 43.967 42.059 -0.086 0.000 1.397 262 L HN 0.498 nan 8.230 nan 0.000 0.414 263 G N 1.977 110.802 108.800 0.041 0.000 2.649 263 G HA2 0.956 4.914 3.960 -0.003 0.000 0.290 263 G HA3 0.956 4.914 3.960 -0.003 0.000 0.290 263 G C -1.790 173.183 174.900 0.122 0.000 1.426 263 G CA 0.102 45.264 45.100 0.104 0.000 0.794 263 G HN 1.588 nan 8.290 nan 0.000 0.483 264 V N -2.024 117.986 119.914 0.161 0.000 3.236 264 V HA 0.873 4.992 4.120 -0.003 0.000 0.287 264 V C -0.914 175.264 176.094 0.140 0.000 1.491 264 V CA -0.521 61.885 62.300 0.176 0.000 1.037 264 V CB 1.626 33.608 31.823 0.265 0.000 1.160 264 V HN 2.218 nan 8.190 nan 0.000 0.453 265 A N 2.128 125.022 122.820 0.123 0.000 2.332 265 A HA 0.839 5.158 4.320 -0.003 0.000 0.300 265 A C -0.873 176.676 177.584 -0.058 0.000 1.153 265 A CA -0.607 51.443 52.037 0.020 0.000 0.764 265 A CB 1.300 20.297 19.000 -0.004 0.000 1.174 265 A HN 1.867 nan 8.150 nan 0.000 0.467 266 V N 4.547 124.403 119.914 -0.097 0.000 2.427 266 V HA 0.694 4.813 4.120 -0.003 0.000 0.286 266 V C 0.267 176.248 176.094 -0.188 0.000 1.034 266 V CA -0.197 62.017 62.300 -0.143 0.000 0.893 266 V CB 1.073 32.812 31.823 -0.139 0.000 0.982 266 V HN 1.030 nan 8.190 nan 0.000 0.452 267 M N 3.473 122.947 119.600 -0.209 0.000 2.667 267 M HA 0.720 5.198 4.480 -0.003 0.000 0.286 267 M C -0.742 175.453 176.300 -0.175 0.000 1.270 267 M CA -1.068 54.105 55.300 -0.212 0.000 0.826 267 M CB 2.225 34.663 32.600 -0.270 0.000 1.743 267 M HN 0.319 nan 8.290 nan 0.000 0.460 268 R N 0.382 120.783 120.500 -0.166 0.000 2.641 268 R HA 0.309 4.647 4.340 -0.003 0.000 0.269 268 R C 1.429 177.667 176.300 -0.105 0.000 1.074 268 R CA 0.566 56.586 56.100 -0.133 0.000 1.133 268 R CB 0.385 30.604 30.300 -0.135 0.000 1.029 268 R HN 0.975 nan 8.270 nan 0.000 0.488 269 E N 2.639 122.797 120.200 -0.070 0.000 2.097 269 E HA -0.244 4.105 4.350 -0.003 0.000 0.196 269 E C 1.628 178.224 176.600 -0.007 0.000 1.000 269 E CA 1.887 58.266 56.400 -0.034 0.000 0.804 269 E CB -0.608 29.079 29.700 -0.021 0.000 0.740 269 E HN 0.808 nan 8.360 nan 0.000 0.454 270 E N 0.560 120.752 120.200 -0.013 0.000 2.204 270 E HA -0.093 4.255 4.350 -0.003 0.000 0.194 270 E C 2.244 178.875 176.600 0.052 0.000 0.989 270 E CA 1.465 57.891 56.400 0.043 0.000 0.824 270 E CB -0.496 29.248 29.700 0.072 0.000 0.756 270 E HN 0.422 nan 8.360 nan 0.000 0.477 271 V N 2.158 121.994 119.914 -0.131 0.000 2.283 271 V HA -0.184 3.934 4.120 -0.003 0.000 0.243 271 V C 2.779 178.948 176.094 0.126 0.000 1.039 271 V CA 1.931 64.106 62.300 -0.208 0.000 1.016 271 V CB -0.955 30.694 31.823 -0.291 0.000 0.650 271 V HN 0.436 nan 8.190 nan 0.000 0.449 272 A N 0.163 123.051 122.820 0.114 0.000 1.908 272 A HA -0.295 4.024 4.320 -0.003 0.000 0.218 272 A C 2.369 180.093 177.584 0.232 0.000 1.181 272 A CA 2.267 54.463 52.037 0.264 0.000 0.627 272 A CB -0.647 18.421 19.000 0.113 0.000 0.818 272 A HN 0.493 nan 8.150 nan 0.000 0.445 273 R N -0.083 120.502 120.500 0.141 0.000 2.117 273 R HA -0.129 4.210 4.340 -0.003 0.000 0.243 273 R C 2.070 178.433 176.300 0.105 0.000 1.143 273 R CA 1.851 58.017 56.100 0.110 0.000 0.968 273 R CB -0.335 30.016 30.300 0.085 0.000 0.863 273 R HN 0.465 nan 8.270 nan 0.000 0.444 274 S N 0.088 115.878 115.700 0.149 0.000 2.474 274 S HA -0.090 4.378 4.470 -0.003 0.000 0.235 274 S C 0.628 175.243 174.600 0.025 0.000 0.997 274 S CA 0.403 58.664 58.200 0.102 0.000 0.949 274 S CB -0.111 63.194 63.200 0.175 0.000 0.766 274 S HN 0.271 nan 8.310 nan 0.000 0.517 275 M N 3.006 122.608 119.600 0.004 0.000 2.217 275 M HA 0.266 4.745 4.480 -0.003 0.000 0.352 275 M C -2.799 173.448 176.300 -0.087 0.000 1.376 275 M CA -2.471 52.737 55.300 -0.153 0.000 1.107 275 M CB -0.043 32.318 32.600 -0.400 0.000 1.723 275 M HN -0.218 nan 8.290 nan 0.000 0.461 276 P HA 0.070 nan 4.420 nan 0.000 0.268 276 P C -0.956 176.324 177.300 -0.033 0.000 1.205 276 P CA -0.096 62.973 63.100 -0.052 0.000 0.771 276 P CB 0.353 32.018 31.700 -0.058 0.000 0.858 277 K N 2.093 122.492 120.400 -0.002 0.000 2.511 277 K HA 0.106 4.425 4.320 -0.003 0.000 0.280 277 K C 1.522 178.130 176.600 0.014 0.000 1.008 277 K CA 1.349 57.648 56.287 0.019 0.000 1.050 277 K CB -0.525 31.990 32.500 0.025 0.000 0.889 277 K HN 0.865 nan 8.250 nan 0.000 0.484 278 G N 2.502 111.321 108.800 0.033 0.000 2.184 278 G HA2 -0.312 3.646 3.960 -0.003 0.000 0.264 278 G HA3 -0.312 3.646 3.960 -0.003 0.000 0.264 278 G C 1.084 175.995 174.900 0.018 0.000 0.975 278 G CA 0.689 45.809 45.100 0.033 0.000 0.642 278 G HN 0.733 nan 8.290 nan 0.000 0.536 279 G N -0.864 107.925 108.800 -0.019 0.000 2.535 279 G HA2 0.255 4.213 3.960 -0.003 0.000 0.218 279 G HA3 0.255 4.213 3.960 -0.003 0.000 0.218 279 G C 0.578 175.467 174.900 -0.019 0.000 1.122 279 G CA 1.696 46.759 45.100 -0.061 0.000 0.769 279 G HN 1.154 nan 8.290 nan 0.000 0.549 280 H N -2.308 116.691 119.070 -0.119 0.000 3.014 280 H HA 0.572 5.127 4.556 -0.003 0.000 0.337 280 H C -0.087 175.310 175.328 0.115 0.000 1.320 280 H CA -0.021 55.973 56.048 -0.089 0.000 1.128 280 H CB 1.362 30.926 29.762 -0.330 0.000 1.862 280 H HN 0.361 nan 8.280 nan 0.000 0.536 281 G N -0.153 108.473 108.800 -0.291 0.000 2.349 281 G HA2 0.487 4.445 3.960 -0.003 0.000 0.294 281 G HA3 0.487 4.445 3.960 -0.003 0.000 0.294 281 G C -1.524 173.340 174.900 -0.060 0.000 1.380 281 G CA -0.027 45.073 45.100 -0.000 0.000 0.811 281 G HN 0.812 nan 8.290 nan 0.000 0.519 282 T N -1.828 112.717 114.554 -0.016 0.000 3.225 282 T HA 0.507 4.856 4.350 -0.003 0.000 0.356 282 T C 1.025 175.683 174.700 -0.071 0.000 1.460 282 T CA 0.776 62.854 62.100 -0.037 0.000 1.126 282 T CB 1.214 70.073 68.868 -0.014 0.000 1.321 282 T HN 0.660 nan 8.240 nan 0.000 0.478 283 T N 3.111 117.586 114.554 -0.131 0.000 2.668 283 T HA 0.077 4.425 4.350 -0.003 0.000 0.262 283 T C 1.488 176.104 174.700 -0.140 0.000 1.045 283 T CA 1.547 63.516 62.100 -0.217 0.000 1.152 283 T CB -0.445 68.157 68.868 -0.442 0.000 0.864 283 T HN 0.643 nan 8.240 nan 0.000 0.419 284 F N 1.363 121.290 119.950 -0.038 0.000 2.367 284 F HA 0.200 4.725 4.527 -0.003 0.000 0.298 284 F C 1.912 177.662 175.800 -0.084 0.000 1.094 284 F CA -0.442 57.526 58.000 -0.052 0.000 1.409 284 F CB -0.300 38.678 39.000 -0.037 0.000 1.064 284 F HN 0.163 nan 8.300 nan 0.000 0.528 285 G N 0.403 109.248 108.800 0.075 0.000 2.209 285 G HA2 0.304 4.262 3.960 -0.003 0.000 0.271 285 G HA3 0.304 4.262 3.960 -0.003 0.000 0.271 285 G C 0.976 175.808 174.900 -0.114 0.000 1.111 285 G CA 0.411 45.472 45.100 -0.065 0.000 1.092 285 G HN 0.606 nan 8.290 nan 0.000 0.416 286 G N 1.960 110.690 108.800 -0.117 0.000 2.144 286 G HA2 -0.257 3.702 3.960 -0.003 0.000 0.218 286 G HA3 -0.257 3.702 3.960 -0.003 0.000 0.218 286 G C 0.345 175.178 174.900 -0.111 0.000 0.988 286 G CA 0.056 45.077 45.100 -0.131 0.000 0.659 286 G HN 1.358 nan 8.290 nan 0.000 0.522 287 N N 0.602 119.261 118.700 -0.069 0.000 2.479 287 N HA 0.464 5.202 4.740 -0.003 0.000 0.257 287 N C -0.445 175.012 175.510 -0.087 0.000 1.232 287 N CA -0.833 52.192 53.050 -0.042 0.000 0.920 287 N CB 1.098 39.595 38.487 0.017 0.000 1.105 287 N HN 0.115 nan 8.380 nan 0.000 0.444 288 P HA -0.242 nan 4.420 nan 0.000 0.216 288 P C 1.361 178.617 177.300 -0.074 0.000 1.150 288 P CA 0.941 64.000 63.100 -0.069 0.000 0.843 288 P CB 0.154 31.828 31.700 -0.044 0.000 0.787 289 L N 0.069 121.248 121.223 -0.074 0.000 2.017 289 L HA -0.076 4.262 4.340 -0.003 0.000 0.208 289 L C 2.606 179.416 176.870 -0.101 0.000 1.073 289 L CA 2.250 57.043 54.840 -0.078 0.000 0.745 289 L CB -1.413 40.596 42.059 -0.084 0.000 0.894 289 L HN -0.085 nan 8.230 nan 0.000 0.432 290 A N -1.166 121.572 122.820 -0.137 0.000 1.968 290 A HA -0.141 4.177 4.320 -0.003 0.000 0.217 290 A C 2.170 179.602 177.584 -0.253 0.000 1.169 290 A CA 1.662 53.592 52.037 -0.178 0.000 0.638 290 A CB -0.441 18.441 19.000 -0.197 0.000 0.812 290 A HN 0.457 nan 8.150 nan 0.000 0.446 291 M N -0.350 119.097 119.600 -0.255 0.000 2.132 291 M HA -0.081 4.397 4.480 -0.003 0.000 0.263 291 M C 2.546 178.805 176.300 -0.069 0.000 1.065 291 M CA 1.611 56.744 55.300 -0.278 0.000 1.122 291 M CB -1.481 31.013 32.600 -0.177 0.000 1.365 291 M HN 0.467 nan 8.290 nan 0.000 0.411 292 A N 0.459 123.252 122.820 -0.045 0.000 1.877 292 A HA -0.017 4.302 4.320 -0.003 0.000 0.216 292 A C 2.452 180.051 177.584 0.025 0.000 1.186 292 A CA 2.230 54.271 52.037 0.007 0.000 0.620 292 A CB -0.956 18.038 19.000 -0.011 0.000 0.822 292 A HN 0.479 nan 8.150 nan 0.000 0.443 293 A N -0.520 122.293 122.820 -0.011 0.000 1.902 293 A HA 0.123 4.441 4.320 -0.003 0.000 0.217 293 A C 2.425 180.045 177.584 0.060 0.000 1.181 293 A CA 1.928 53.968 52.037 0.005 0.000 0.623 293 A CB -1.415 17.568 19.000 -0.029 0.000 0.818 293 A HN 0.761 nan 8.150 nan 0.000 0.443 294 G N -0.628 108.206 108.800 0.056 0.000 2.442 294 G HA2 -0.120 3.839 3.960 -0.003 0.000 0.219 294 G HA3 -0.120 3.839 3.960 -0.003 0.000 0.219 294 G C 1.509 176.648 174.900 0.399 0.000 1.141 294 G CA 1.244 46.492 45.100 0.247 0.000 0.763 294 G HN 0.315 nan 8.290 nan 0.000 0.554 295 V N 1.406 121.521 119.914 0.334 0.000 2.307 295 V HA -0.103 4.016 4.120 -0.003 0.000 0.245 295 V C 3.327 179.520 176.094 0.165 0.000 1.045 295 V CA 2.025 64.472 62.300 0.245 0.000 1.024 295 V CB -0.791 31.141 31.823 0.182 0.000 0.651 295 V HN 0.472 nan 8.190 nan 0.000 0.449 296 A N -0.063 122.835 122.820 0.131 0.000 1.902 296 A HA -0.146 4.172 4.320 -0.003 0.000 0.217 296 A C 2.412 180.080 177.584 0.140 0.000 1.181 296 A CA 2.172 54.275 52.037 0.110 0.000 0.623 296 A CB -0.796 18.245 19.000 0.068 0.000 0.818 296 A HN 0.578 nan 8.150 nan 0.000 0.443 297 A N -0.180 122.724 122.820 0.141 0.000 1.902 297 A HA -0.071 4.247 4.320 -0.003 0.000 0.217 297 A C 2.134 179.838 177.584 0.200 0.000 1.181 297 A CA 1.547 53.677 52.037 0.156 0.000 0.623 297 A CB -0.556 18.527 19.000 0.138 0.000 0.818 297 A HN 0.505 nan 8.150 nan 0.000 0.443 298 I N -1.213 119.471 120.570 0.189 0.000 2.233 298 I HA -0.223 3.945 4.170 -0.003 0.000 0.243 298 I C 2.787 178.988 176.117 0.140 0.000 1.093 298 I CA 1.176 62.575 61.300 0.166 0.000 1.380 298 I CB -0.337 37.748 38.000 0.143 0.000 1.067 298 I HN 0.273 nan 8.210 nan 0.000 0.413 299 R N -0.204 120.374 120.500 0.130 0.000 2.083 299 R HA -0.239 4.099 4.340 -0.003 0.000 0.237 299 R C 2.409 178.755 176.300 0.077 0.000 1.137 299 R CA 1.949 58.106 56.100 0.095 0.000 0.951 299 R CB -0.611 29.743 30.300 0.091 0.000 0.851 299 R HN 0.329 nan 8.270 nan 0.000 0.434 300 Y N 1.275 121.588 120.300 0.021 0.000 2.145 300 Y HA -0.252 4.296 4.550 -0.004 0.000 0.286 300 Y C 2.107 177.987 175.900 -0.033 0.000 1.145 300 Y CA 1.590 59.685 58.100 -0.008 0.000 1.148 300 Y CB -0.352 38.105 38.460 -0.005 0.000 0.981 300 Y HN 0.012 nan 8.280 nan 0.000 0.507 301 L N 0.441 121.705 121.223 0.068 0.000 2.042 301 L HA -0.205 4.133 4.340 -0.003 0.000 0.210 301 L C 2.169 178.957 176.870 -0.137 0.000 1.076 301 L CA 2.056 56.890 54.840 -0.010 0.000 0.749 301 L CB -0.615 41.539 42.059 0.158 0.000 0.893 301 L HN 0.188 nan 8.230 nan 0.000 0.432 302 E N -0.403 119.793 120.200 -0.007 0.000 2.072 302 E HA -0.219 4.129 4.350 -0.003 0.000 0.190 302 E C 2.301 178.823 176.600 -0.130 0.000 0.982 302 E CA 1.059 57.477 56.400 0.030 0.000 0.803 302 E CB -0.331 29.431 29.700 0.103 0.000 0.755 302 E HN 0.515 nan 8.360 nan 0.000 0.453 303 R N 0.743 121.138 120.500 -0.174 0.000 2.080 303 R HA -0.118 4.220 4.340 -0.003 0.000 0.236 303 R C 2.271 178.383 176.300 -0.313 0.000 1.137 303 R CA 2.211 58.188 56.100 -0.204 0.000 0.943 303 R CB -0.287 29.899 30.300 -0.191 0.000 0.846 303 R HN 0.254 nan 8.270 nan 0.000 0.431 304 T N -2.366 111.893 114.554 -0.493 0.000 3.100 304 T HA 0.127 4.476 4.350 -0.003 0.000 0.253 304 T C 0.478 174.817 174.700 -0.602 0.000 1.118 304 T CA 0.109 61.893 62.100 -0.527 0.000 1.058 304 T CB -0.139 68.316 68.868 -0.688 0.000 0.953 304 T HN 0.367 nan 8.240 nan 0.000 0.515 305 R N -0.093 119.934 120.500 -0.788 0.000 3.405 305 R HA -0.147 4.191 4.340 -0.003 0.000 0.258 305 R C 0.828 176.231 176.300 -1.496 0.000 1.030 305 R CA 0.338 55.508 56.100 -1.550 0.000 0.691 305 R CB -2.106 27.617 30.300 -0.962 0.000 1.093 305 R HN 0.304 nan 8.270 nan 0.000 0.448 306 L N 0.395 121.066 121.223 -0.921 0.000 2.151 306 L HA -0.202 4.136 4.340 -0.003 0.000 0.215 306 L C 2.119 178.790 176.870 -0.332 0.000 1.084 306 L CA 2.479 57.040 54.840 -0.466 0.000 0.764 306 L CB -0.387 41.562 42.059 -0.183 0.000 0.891 306 L HN 0.605 nan 8.230 nan 0.000 0.435 307 W N -0.914 120.339 121.300 -0.079 0.000 2.387 307 W HA -0.135 4.524 4.660 -0.001 0.000 0.272 307 W C 1.891 178.379 176.519 -0.052 0.000 1.224 307 W CA 0.926 58.228 57.345 -0.072 0.000 1.210 307 W CB -1.177 28.221 29.460 -0.104 0.000 1.125 307 W HN 0.202 nan 8.180 nan 0.000 0.572 308 E N 0.768 120.796 120.200 -0.287 0.000 2.110 308 E HA -0.177 4.172 4.350 -0.003 0.000 0.193 308 E C 2.273 178.833 176.600 -0.066 0.000 0.988 308 E CA 1.478 57.810 56.400 -0.114 0.000 0.804 308 E CB -0.193 29.366 29.700 -0.236 0.000 0.745 308 E HN 0.380 nan 8.360 nan 0.000 0.458 309 R N 0.245 120.682 120.500 -0.104 0.000 2.075 309 R HA -0.081 4.258 4.340 -0.003 0.000 0.232 309 R C 2.361 178.653 176.300 -0.013 0.000 1.126 309 R CA 1.054 57.111 56.100 -0.071 0.000 0.963 309 R CB -0.264 29.986 30.300 -0.083 0.000 0.858 309 R HN 0.089 nan 8.270 nan 0.000 0.435 310 A N 1.479 124.313 122.820 0.023 0.000 1.877 310 A HA -0.090 4.228 4.320 -0.003 0.000 0.216 310 A C 2.401 180.039 177.584 0.089 0.000 1.186 310 A CA 1.636 53.712 52.037 0.065 0.000 0.620 310 A CB -0.628 18.426 19.000 0.091 0.000 0.822 310 A HN 0.380 nan 8.150 nan 0.000 0.443 311 A N -0.236 122.643 122.820 0.098 0.000 1.972 311 A HA -0.161 4.158 4.320 -0.003 0.000 0.219 311 A C 2.025 179.661 177.584 0.086 0.000 1.169 311 A CA 1.905 54.004 52.037 0.103 0.000 0.635 311 A CB -0.432 18.642 19.000 0.122 0.000 0.810 311 A HN 0.752 nan 8.150 nan 0.000 0.446 312 E N -0.227 120.005 120.200 0.054 0.000 2.060 312 E HA -0.030 4.319 4.350 -0.003 0.000 0.189 312 E C 1.850 178.495 176.600 0.075 0.000 0.974 312 E CA 0.652 57.072 56.400 0.034 0.000 0.808 312 E CB -0.247 29.432 29.700 -0.034 0.000 0.768 312 E HN 0.539 nan 8.360 nan 0.000 0.453 313 L N 0.639 121.905 121.223 0.072 0.000 2.156 313 L HA 0.078 4.416 4.340 -0.003 0.000 0.208 313 L C 2.573 179.644 176.870 0.335 0.000 1.095 313 L CA 0.715 55.665 54.840 0.183 0.000 0.770 313 L CB -0.650 41.455 42.059 0.077 0.000 0.914 313 L HN 0.331 nan 8.230 nan 0.000 0.439 314 G N 1.422 110.359 108.800 0.228 0.000 2.587 314 G HA2 -0.234 3.724 3.960 -0.003 0.000 0.217 314 G HA3 -0.234 3.724 3.960 -0.003 0.000 0.217 314 G C -0.678 174.379 174.900 0.262 0.000 1.240 314 G CA 0.945 46.195 45.100 0.251 0.000 0.794 314 G HN 0.283 nan 8.290 nan 0.000 0.580 315 P HA -0.157 nan 4.420 nan 0.000 0.216 315 P C 1.357 178.765 177.300 0.181 0.000 1.153 315 P CA 1.372 64.566 63.100 0.157 0.000 0.858 315 P CB -0.123 31.659 31.700 0.137 0.000 0.789 316 W N -0.343 120.997 121.300 0.067 0.000 2.355 316 W HA -0.201 4.458 4.660 -0.002 0.000 0.309 316 W C 2.045 178.621 176.519 0.094 0.000 1.206 316 W CA 1.080 58.462 57.345 0.061 0.000 1.284 316 W CB -1.144 28.351 29.460 0.057 0.000 1.145 316 W HN -0.150 nan 8.180 nan 0.000 0.502 317 F N 0.986 120.932 119.950 -0.007 0.000 2.134 317 F HA -0.191 4.334 4.527 -0.003 0.000 0.299 317 F C 2.229 177.860 175.800 -0.281 0.000 1.097 317 F CA 2.291 60.129 58.000 -0.270 0.000 1.264 317 F CB -0.768 38.214 39.000 -0.030 0.000 1.001 317 F HN -0.127 nan 8.300 nan 0.000 0.479 318 M N -0.304 119.154 119.600 -0.237 0.000 2.175 318 M HA -0.168 4.310 4.480 -0.003 0.000 0.264 318 M C 2.112 178.239 176.300 -0.289 0.000 1.063 318 M CA 1.594 56.703 55.300 -0.318 0.000 1.119 318 M CB -0.576 31.958 32.600 -0.110 0.000 1.377 318 M HN 0.143 nan 8.290 nan 0.000 0.415 319 E N 0.823 120.891 120.200 -0.221 0.000 2.077 319 E HA -0.205 4.144 4.350 -0.003 0.000 0.193 319 E C 2.414 178.849 176.600 -0.276 0.000 0.989 319 E CA 1.768 58.050 56.400 -0.196 0.000 0.800 319 E CB -0.150 29.466 29.700 -0.140 0.000 0.746 319 E HN 0.545 nan 8.360 nan 0.000 0.452 320 K N 1.170 121.320 120.400 -0.417 0.000 2.097 320 K HA -0.110 4.209 4.320 -0.003 0.000 0.206 320 K C 1.955 178.331 176.600 -0.374 0.000 1.049 320 K CA 1.219 57.245 56.287 -0.435 0.000 0.933 320 K CB -0.968 31.157 32.500 -0.625 0.000 0.717 320 K HN 0.062 nan 8.250 nan 0.000 0.442 321 L N -0.129 120.817 121.223 -0.462 0.000 2.093 321 L HA -0.102 4.236 4.340 -0.003 0.000 0.208 321 L C 2.918 179.635 176.870 -0.256 0.000 1.085 321 L CA 1.112 55.708 54.840 -0.405 0.000 0.755 321 L CB -0.206 41.525 42.059 -0.547 0.000 0.904 321 L HN 0.353 nan 8.230 nan 0.000 0.435 322 R N -0.011 120.353 120.500 -0.226 0.000 2.148 322 R HA -0.048 4.290 4.340 -0.003 0.000 0.227 322 R C 2.203 178.425 176.300 -0.129 0.000 1.103 322 R CA 1.078 57.087 56.100 -0.151 0.000 0.983 322 R CB -0.320 29.905 30.300 -0.124 0.000 0.874 322 R HN 0.294 nan 8.270 nan 0.000 0.451 323 A N 1.278 124.010 122.820 -0.147 0.000 2.167 323 A HA 0.054 4.372 4.320 -0.003 0.000 0.214 323 A C 1.049 178.568 177.584 -0.109 0.000 1.151 323 A CA 0.077 52.044 52.037 -0.117 0.000 0.735 323 A CB -0.204 18.722 19.000 -0.123 0.000 0.802 323 A HN 0.115 nan 8.150 nan 0.000 0.467 324 I N 2.275 122.769 120.570 -0.127 0.000 2.742 324 I HA 0.010 4.178 4.170 -0.003 0.000 0.287 324 I C -1.594 174.471 176.117 -0.086 0.000 1.186 324 I CA -1.029 60.205 61.300 -0.110 0.000 1.417 324 I CB 0.721 38.646 38.000 -0.125 0.000 1.377 324 I HN 0.175 nan 8.210 nan 0.000 0.556 325 P HA 0.026 nan 4.420 nan 0.000 0.235 325 P C -0.485 176.783 177.300 -0.054 0.000 1.765 325 P CA 0.077 63.144 63.100 -0.055 0.000 1.034 325 P CB 0.179 31.853 31.700 -0.044 0.000 1.984 326 S N 2.742 118.405 115.700 -0.063 0.000 2.594 326 S HA 0.476 4.944 4.470 -0.003 0.000 0.296 326 S C -1.788 172.776 174.600 -0.060 0.000 1.124 326 S CA -1.557 56.604 58.200 -0.065 0.000 1.011 326 S CB 1.589 64.735 63.200 -0.090 0.000 1.016 326 S HN 0.051 nan 8.310 nan 0.000 0.485 327 P HA 0.059 nan 4.420 nan 0.000 0.237 327 P C 0.511 177.787 177.300 -0.041 0.000 1.178 327 P CA 0.427 63.505 63.100 -0.037 0.000 0.766 327 P CB 0.136 31.822 31.700 -0.024 0.000 0.876 328 K N -0.292 120.072 120.400 -0.060 0.000 2.296 328 K HA 0.100 4.418 4.320 -0.003 0.000 0.200 328 K C 1.070 177.624 176.600 -0.076 0.000 1.048 328 K CA 0.268 56.514 56.287 -0.069 0.000 0.966 328 K CB -0.087 32.340 32.500 -0.122 0.000 0.754 328 K HN 0.236 nan 8.250 nan 0.000 0.466 329 I N 1.765 122.286 120.570 -0.081 0.000 2.471 329 I HA -0.001 4.167 4.170 -0.003 0.000 0.286 329 I C 1.576 177.662 176.117 -0.050 0.000 1.079 329 I CA 0.062 61.318 61.300 -0.073 0.000 1.398 329 I CB 0.893 38.844 38.000 -0.083 0.000 1.403 329 I HN 0.101 nan 8.210 nan 0.000 0.530 330 R N 4.959 125.435 120.500 -0.039 0.000 2.103 330 R HA 0.217 4.555 4.340 -0.003 0.000 0.212 330 R C 0.299 176.582 176.300 -0.027 0.000 1.107 330 R CA 0.503 56.587 56.100 -0.028 0.000 1.025 330 R CB 0.624 30.913 30.300 -0.018 0.000 0.929 330 R HN 0.778 nan 8.270 nan 0.000 0.456 331 E N -0.523 119.661 120.200 -0.027 0.000 2.396 331 E HA 0.255 4.603 4.350 -0.003 0.000 0.280 331 E C -1.928 174.657 176.600 -0.024 0.000 1.065 331 E CA -0.783 55.602 56.400 -0.025 0.000 0.831 331 E CB 2.184 31.876 29.700 -0.014 0.000 1.272 331 E HN -0.050 nan 8.360 nan 0.000 0.443 332 V N 2.699 122.595 119.914 -0.030 0.000 2.680 332 V HA 0.739 4.858 4.120 -0.003 0.000 0.309 332 V C -0.420 175.668 176.094 -0.009 0.000 1.052 332 V CA -0.532 61.750 62.300 -0.030 0.000 0.908 332 V CB 1.635 33.408 31.823 -0.083 0.000 1.001 332 V HN 0.783 nan 8.190 nan 0.000 0.431 333 R N 2.378 122.888 120.500 0.017 0.000 2.733 333 R HA 0.925 5.264 4.340 -0.003 0.000 0.272 333 R C -0.236 176.102 176.300 0.062 0.000 1.029 333 R CA -0.443 55.678 56.100 0.035 0.000 0.888 333 R CB 1.983 32.306 30.300 0.038 0.000 1.251 333 R HN 1.326 nan 8.270 nan 0.000 0.464 334 G N 0.167 109.009 108.800 0.070 0.000 2.357 334 G HA2 0.268 4.226 3.960 -0.003 0.000 0.289 334 G HA3 0.268 4.226 3.960 -0.003 0.000 0.289 334 G C -1.623 173.325 174.900 0.080 0.000 1.302 334 G CA -0.864 44.291 45.100 0.090 0.000 0.936 334 G HN 0.489 nan 8.290 nan 0.000 0.513 335 M N 0.588 120.242 119.600 0.089 0.000 2.324 335 M HA 0.533 5.012 4.480 -0.003 0.000 0.288 335 M C 0.804 177.160 176.300 0.094 0.000 1.097 335 M CA 0.519 55.860 55.300 0.067 0.000 0.928 335 M CB 1.921 34.535 32.600 0.024 0.000 1.648 335 M HN 2.514 nan 8.290 nan 0.000 0.460 336 G N 2.331 111.191 108.800 0.100 0.000 2.591 336 G HA2 -0.280 3.678 3.960 -0.003 0.000 0.298 336 G HA3 -0.280 3.678 3.960 -0.003 0.000 0.298 336 G C -0.015 174.969 174.900 0.140 0.000 1.195 336 G CA 0.049 45.217 45.100 0.114 0.000 0.989 336 G HN 0.670 nan 8.290 nan 0.000 0.551 337 L N 0.470 121.768 121.223 0.125 0.000 3.034 337 L HA 0.511 4.849 4.340 -0.003 0.000 0.245 337 L C 0.852 177.818 176.870 0.159 0.000 1.295 337 L CA -0.001 54.919 54.840 0.134 0.000 1.068 337 L CB 0.237 42.339 42.059 0.070 0.000 1.426 337 L HN 0.490 nan 8.230 nan 0.000 0.531 338 M N 1.499 121.198 119.600 0.165 0.000 2.065 338 M HA 0.401 4.880 4.480 -0.003 0.000 0.332 338 M C -1.499 174.914 176.300 0.189 0.000 0.988 338 M CA -0.324 55.073 55.300 0.161 0.000 0.944 338 M CB 0.891 33.566 32.600 0.124 0.000 1.357 338 M HN -0.133 nan 8.290 nan 0.000 0.388 339 V N 2.735 122.813 119.914 0.273 0.000 2.555 339 V HA 0.867 4.985 4.120 -0.003 0.000 0.302 339 V C 0.318 176.587 176.094 0.293 0.000 1.038 339 V CA -0.742 61.741 62.300 0.305 0.000 0.887 339 V CB 1.867 33.953 31.823 0.438 0.000 0.991 339 V HN 0.826 nan 8.190 nan 0.000 0.434 340 G N 3.143 112.053 108.800 0.183 0.000 2.609 340 G HA2 0.613 4.571 3.960 -0.003 0.000 0.308 340 G HA3 0.613 4.571 3.960 -0.003 0.000 0.308 340 G C -1.603 173.358 174.900 0.101 0.000 1.369 340 G CA -0.536 44.629 45.100 0.108 0.000 0.958 340 G HN 0.617 nan 8.290 nan 0.000 0.499 341 L N 1.623 122.905 121.223 0.098 0.000 2.277 341 L HA 0.528 4.867 4.340 -0.003 0.000 0.284 341 L C 0.111 176.993 176.870 0.019 0.000 1.028 341 L CA -0.703 54.183 54.840 0.076 0.000 0.835 341 L CB 1.243 43.404 42.059 0.169 0.000 1.215 341 L HN 0.555 nan 8.230 nan 0.000 0.425 342 E N 5.027 125.230 120.200 0.004 0.000 2.194 342 E HA 0.358 4.706 4.350 -0.003 0.000 0.284 342 E C -1.142 175.450 176.600 -0.013 0.000 1.035 342 E CA -0.415 55.983 56.400 -0.004 0.000 0.836 342 E CB 0.744 30.442 29.700 -0.003 0.000 1.070 342 E HN 0.679 nan 8.360 nan 0.000 0.401 343 L N 3.873 125.092 121.223 -0.008 0.000 2.352 343 L HA 0.362 4.700 4.340 -0.003 0.000 0.269 343 L C 0.730 177.601 176.870 0.002 0.000 1.034 343 L CA -0.708 54.123 54.840 -0.016 0.000 0.806 343 L CB 1.137 43.188 42.059 -0.013 0.000 1.244 343 L HN 0.453 nan 8.230 nan 0.000 0.447 344 K N 1.528 121.928 120.400 -0.000 0.000 2.708 344 K HA 0.115 4.433 4.320 -0.003 0.000 0.219 344 K C -0.644 175.975 176.600 0.032 0.000 1.068 344 K CA -0.014 56.279 56.287 0.011 0.000 1.212 344 K CB -0.055 32.446 32.500 0.002 0.000 0.978 344 K HN 0.589 nan 8.250 nan 0.000 0.475 345 E N -2.374 117.858 120.200 0.054 0.000 2.389 345 E HA 0.229 4.577 4.350 -0.003 0.000 0.281 345 E C -1.168 175.497 176.600 0.109 0.000 1.111 345 E CA -1.149 55.300 56.400 0.081 0.000 0.869 345 E CB 0.277 30.046 29.700 0.114 0.000 1.259 345 E HN -0.070 nan 8.360 nan 0.000 0.434 346 K N 0.412 120.865 120.400 0.088 0.000 2.548 346 K HA 0.239 4.557 4.320 -0.003 0.000 0.277 346 K C 0.840 177.523 176.600 0.139 0.000 1.001 346 K CA 1.090 57.423 56.287 0.076 0.000 1.102 346 K CB -0.203 32.316 32.500 0.032 0.000 0.848 346 K HN 0.712 nan 8.250 nan 0.000 0.487 347 A N 2.171 125.062 122.820 0.120 0.000 1.984 347 A HA 0.382 4.701 4.320 -0.003 0.000 0.214 347 A C 2.694 180.350 177.584 0.119 0.000 1.173 347 A CA 1.522 53.667 52.037 0.181 0.000 0.673 347 A CB -0.543 18.517 19.000 0.099 0.000 0.830 347 A HN 1.716 nan 8.150 nan 0.000 0.453 348 A N 1.174 124.016 122.820 0.037 0.000 1.909 348 A HA -0.204 4.114 4.320 -0.003 0.000 0.221 348 A C 0.227 177.770 177.584 -0.067 0.000 1.223 348 A CA 2.442 54.473 52.037 -0.009 0.000 0.658 348 A CB -1.964 17.023 19.000 -0.021 0.000 0.831 348 A HN 0.453 nan 8.150 nan 0.000 0.462 349 P HA -0.128 nan 4.420 nan 0.000 0.218 349 P C 0.822 177.943 177.300 -0.300 0.000 1.149 349 P CA 1.215 64.141 63.100 -0.289 0.000 0.817 349 P CB -0.194 31.238 31.700 -0.446 0.000 0.785 350 Y N -1.472 118.845 120.300 0.029 0.000 2.457 350 Y HA 0.007 4.556 4.550 -0.003 0.000 0.292 350 Y C 2.181 178.119 175.900 0.063 0.000 1.125 350 Y CA 0.357 58.486 58.100 0.048 0.000 1.254 350 Y CB -0.700 37.786 38.460 0.044 0.000 1.012 350 Y HN -0.095 nan 8.280 nan 0.000 0.555 351 I N -0.643 120.013 120.570 0.144 0.000 2.500 351 I HA -0.202 3.967 4.170 -0.003 0.000 0.252 351 I C 2.442 178.617 176.117 0.097 0.000 1.142 351 I CA 0.880 62.253 61.300 0.122 0.000 1.451 351 I CB -0.267 37.786 38.000 0.089 0.000 1.093 351 I HN 0.190 nan 8.210 nan 0.000 0.430 352 A N 0.898 123.735 122.820 0.029 0.000 1.930 352 A HA -0.095 4.223 4.320 -0.003 0.000 0.215 352 A C 2.382 179.999 177.584 0.055 0.000 1.176 352 A CA 0.922 52.958 52.037 -0.002 0.000 0.632 352 A CB -0.326 18.636 19.000 -0.064 0.000 0.819 352 A HN 0.258 nan 8.150 nan 0.000 0.445 353 R N -0.434 120.112 120.500 0.077 0.000 2.066 353 R HA 0.019 4.358 4.340 -0.003 0.000 0.232 353 R C 2.036 178.458 176.300 0.205 0.000 1.131 353 R CA 1.289 57.462 56.100 0.122 0.000 0.955 353 R CB -0.610 29.786 30.300 0.161 0.000 0.851 353 R HN 0.456 nan 8.270 nan 0.000 0.432 354 L N 0.863 122.232 121.223 0.244 0.000 2.043 354 L HA -0.259 4.079 4.340 -0.003 0.000 0.212 354 L C 2.706 179.727 176.870 0.252 0.000 1.075 354 L CA 1.617 56.626 54.840 0.282 0.000 0.752 354 L CB -0.441 41.761 42.059 0.239 0.000 0.891 354 L HN 0.361 nan 8.230 nan 0.000 0.432 355 E N 0.323 120.650 120.200 0.212 0.000 2.028 355 E HA -0.218 4.130 4.350 -0.003 0.000 0.190 355 E C 2.173 178.897 176.600 0.207 0.000 0.984 355 E CA 1.115 57.663 56.400 0.245 0.000 0.800 355 E CB 0.144 29.986 29.700 0.236 0.000 0.758 355 E HN 0.364 nan 8.360 nan 0.000 0.448 356 K N -0.043 120.433 120.400 0.127 0.000 2.167 356 K HA -0.058 4.260 4.320 -0.003 0.000 0.203 356 K C 1.862 178.447 176.600 -0.025 0.000 1.052 356 K CA 1.284 57.609 56.287 0.063 0.000 0.956 356 K CB 0.192 32.720 32.500 0.046 0.000 0.735 356 K HN 0.143 nan 8.250 nan 0.000 0.451 357 E N -1.034 119.124 120.200 -0.070 0.000 2.415 357 E HA 0.023 4.371 4.350 -0.003 0.000 0.197 357 E C 0.757 177.030 176.600 -0.545 0.000 1.007 357 E CA 0.440 56.664 56.400 -0.292 0.000 0.890 357 E CB 0.518 30.017 29.700 -0.335 0.000 0.891 357 E HN 0.344 nan 8.360 nan 0.000 0.496 358 H N -0.400 118.676 119.070 0.010 0.000 3.398 358 H HA 0.292 4.846 4.556 -0.003 0.000 0.260 358 H C -0.204 175.098 175.328 -0.043 0.000 1.189 358 H CA -0.127 55.917 56.048 -0.007 0.000 1.145 358 H CB 0.820 30.602 29.762 0.033 0.000 1.599 358 H HN -0.103 nan 8.280 nan 0.000 0.615 359 R N 0.702 121.206 120.500 0.006 0.000 3.251 359 R HA -0.122 4.216 4.340 -0.003 0.000 0.249 359 R C -1.068 175.316 176.300 0.140 0.000 0.949 359 R CA 0.191 56.224 56.100 -0.113 0.000 0.645 359 R CB -2.190 27.724 30.300 -0.644 0.000 1.065 359 R HN 0.017 nan 8.270 nan 0.000 0.452 360 V N 1.693 121.750 119.914 0.238 0.000 2.407 360 V HA 0.386 4.504 4.120 -0.003 0.000 0.291 360 V C 0.301 176.539 176.094 0.240 0.000 1.018 360 V CA -0.743 61.689 62.300 0.219 0.000 0.842 360 V CB 1.790 33.729 31.823 0.193 0.000 0.996 360 V HN 0.198 nan 8.190 nan 0.000 0.426 361 L N 4.857 126.200 121.223 0.200 0.000 2.276 361 L HA 0.878 5.217 4.340 -0.003 0.000 0.286 361 L C 0.367 177.325 176.870 0.146 0.000 1.061 361 L CA -0.011 54.914 54.840 0.141 0.000 0.807 361 L CB 1.267 43.345 42.059 0.033 0.000 1.177 361 L HN 0.748 nan 8.230 nan 0.000 0.429 362 A N 4.132 127.031 122.820 0.132 0.000 2.530 362 A HA 0.925 5.243 4.320 -0.003 0.000 0.288 362 A C -0.880 176.718 177.584 0.024 0.000 1.172 362 A CA -0.618 51.459 52.037 0.066 0.000 0.733 362 A CB 1.540 20.548 19.000 0.013 0.000 1.320 362 A HN 0.592 nan 8.150 nan 0.000 0.419 363 L N -0.606 120.578 121.223 -0.065 0.000 2.267 363 L HA 0.659 4.997 4.340 -0.003 0.000 0.264 363 L C 0.118 176.940 176.870 -0.080 0.000 1.021 363 L CA -0.646 54.187 54.840 -0.012 0.000 0.861 363 L CB 1.536 43.612 42.059 0.029 0.000 1.443 363 L HN 0.840 nan 8.230 nan 0.000 0.475 364 Q N -0.591 119.188 119.800 -0.035 0.000 2.496 364 Q HA 0.763 5.101 4.340 -0.003 0.000 0.286 364 Q C -1.368 174.600 176.000 -0.052 0.000 1.103 364 Q CA -0.672 55.104 55.803 -0.044 0.000 0.813 364 Q CB 2.502 31.241 28.738 0.002 0.000 1.444 364 Q HN 0.662 nan 8.270 nan 0.000 0.443 365 A N 1.100 123.893 122.820 -0.045 0.000 3.474 365 A HA 0.653 4.971 4.320 -0.003 0.000 0.251 365 A C -0.308 177.261 177.584 -0.026 0.000 1.062 365 A CA 0.287 52.297 52.037 -0.045 0.000 0.945 365 A CB 0.078 19.051 19.000 -0.045 0.000 1.296 365 A HN 0.925 nan 8.150 nan 0.000 0.592 366 G N 0.979 109.771 108.800 -0.013 0.000 2.440 366 G HA2 0.143 4.102 3.960 -0.003 0.000 0.684 366 G HA3 0.143 4.102 3.960 -0.003 0.000 0.684 366 G C -2.080 172.824 174.900 0.007 0.000 1.309 366 G CA -0.039 45.059 45.100 -0.003 0.000 0.931 366 G HN 0.224 nan 8.290 nan 0.000 0.612 367 P HA -0.029 nan 4.420 nan 0.000 0.223 367 P C 1.409 178.725 177.300 0.027 0.000 1.151 367 P CA 2.360 65.472 63.100 0.021 0.000 0.787 367 P CB 0.031 31.742 31.700 0.019 0.000 0.788 368 T N -3.731 110.836 114.554 0.022 0.000 3.134 368 T HA 0.294 4.642 4.350 -0.003 0.000 0.260 368 T C 0.312 175.024 174.700 0.020 0.000 1.027 368 T CA -0.318 61.800 62.100 0.030 0.000 0.913 368 T CB -0.412 68.470 68.868 0.023 0.000 1.046 368 T HN -0.212 nan 8.240 nan 0.000 0.553 369 V N 2.014 121.932 119.914 0.005 0.000 2.540 369 V HA 0.512 4.631 4.120 -0.003 0.000 0.302 369 V C -0.231 175.834 176.094 -0.049 0.000 1.035 369 V CA -1.206 61.085 62.300 -0.015 0.000 0.873 369 V CB 1.893 33.705 31.823 -0.019 0.000 0.992 369 V HN 0.417 nan 8.190 nan 0.000 0.428 370 I N 4.743 125.260 120.570 -0.088 0.000 2.331 370 I HA 0.505 4.673 4.170 -0.003 0.000 0.292 370 I C 0.270 176.138 176.117 -0.415 0.000 0.998 370 I CA -0.295 60.865 61.300 -0.232 0.000 1.267 370 I CB 1.133 38.998 38.000 -0.225 0.000 1.386 370 I HN 0.592 nan 8.210 nan 0.000 0.476 371 R N 6.181 126.418 120.500 -0.439 0.000 2.514 371 R HA 0.575 4.914 4.340 -0.003 0.000 0.301 371 R C -1.754 174.250 176.300 -0.493 0.000 0.962 371 R CA -0.455 55.439 56.100 -0.343 0.000 0.882 371 R CB 1.131 31.360 30.300 -0.119 0.000 1.143 371 R HN 0.335 nan 8.270 nan 0.000 0.452 372 F N 5.232 125.259 119.950 0.129 0.000 2.449 372 F HA 0.412 4.938 4.527 -0.002 0.000 0.342 372 F C -0.155 175.712 175.800 0.112 0.000 1.127 372 F CA -0.701 57.386 58.000 0.145 0.000 0.975 372 F CB 1.627 40.778 39.000 0.251 0.000 1.146 372 F HN 0.253 nan 8.300 nan 0.000 0.444 373 L N 5.819 127.176 121.223 0.223 0.000 2.594 373 L HA 0.313 4.651 4.340 -0.003 0.000 0.245 373 L C -2.563 174.365 176.870 0.097 0.000 1.460 373 L CA -1.559 53.368 54.840 0.146 0.000 0.865 373 L CB 1.021 43.152 42.059 0.119 0.000 1.131 373 L HN 0.284 nan 8.230 nan 0.000 0.506 374 P HA 0.335 nan 4.420 nan 0.000 0.281 374 P C -2.650 174.638 177.300 -0.020 0.000 1.249 374 P CA -1.903 61.208 63.100 0.018 0.000 0.810 374 P CB 0.567 32.257 31.700 -0.017 0.000 1.008 375 P HA 0.045 nan 4.420 nan 0.000 0.266 375 P C 1.166 178.439 177.300 -0.044 0.000 1.193 375 P CA 0.405 63.458 63.100 -0.079 0.000 0.770 375 P CB 0.214 31.838 31.700 -0.127 0.000 0.836 376 L N 2.646 123.855 121.223 -0.022 0.000 2.362 376 L HA -0.093 4.245 4.340 -0.003 0.000 0.219 376 L C 1.745 178.602 176.870 -0.020 0.000 1.134 376 L CA 0.912 55.747 54.840 -0.009 0.000 0.807 376 L CB -0.648 41.421 42.059 0.015 0.000 0.927 376 L HN 0.314 nan 8.230 nan 0.000 0.447 377 V N -2.840 117.063 119.914 -0.017 0.000 3.623 377 V HA 0.118 4.236 4.120 -0.003 0.000 0.271 377 V C 1.153 177.228 176.094 -0.031 0.000 1.248 377 V CA -0.355 61.937 62.300 -0.014 0.000 1.156 377 V CB -0.686 31.141 31.823 0.008 0.000 0.870 377 V HN 0.213 nan 8.190 nan 0.000 0.453 378 I N 2.026 122.569 120.570 -0.045 0.000 2.775 378 I HA 0.078 4.246 4.170 -0.003 0.000 0.290 378 I C 0.636 176.717 176.117 -0.059 0.000 1.203 378 I CA 0.255 61.523 61.300 -0.053 0.000 1.433 378 I CB 0.486 38.439 38.000 -0.078 0.000 1.354 378 I HN 0.313 nan 8.210 nan 0.000 0.579 379 E N 6.934 127.105 120.200 -0.048 0.000 2.373 379 E HA -0.030 4.318 4.350 -0.003 0.000 0.267 379 E C 0.572 177.141 176.600 -0.052 0.000 1.032 379 E CA -0.061 56.308 56.400 -0.052 0.000 0.889 379 E CB 1.174 30.853 29.700 -0.035 0.000 0.984 379 E HN 0.538 nan 8.360 nan 0.000 0.425 380 K N 2.759 123.106 120.400 -0.089 0.000 2.113 380 K HA -0.268 4.051 4.320 -0.003 0.000 0.208 380 K C 1.989 178.620 176.600 0.053 0.000 1.047 380 K CA 2.074 58.299 56.287 -0.104 0.000 0.928 380 K CB 0.124 32.425 32.500 -0.332 0.000 0.716 380 K HN 0.570 nan 8.250 nan 0.000 0.446 381 E N 1.016 121.226 120.200 0.017 0.000 2.153 381 E HA -0.219 4.129 4.350 -0.003 0.000 0.194 381 E C 1.611 178.243 176.600 0.055 0.000 0.988 381 E CA 1.779 58.211 56.400 0.052 0.000 0.811 381 E CB -0.593 29.117 29.700 0.017 0.000 0.746 381 E HN 0.413 nan 8.360 nan 0.000 0.466 382 D N -0.161 120.252 120.400 0.021 0.000 2.149 382 D HA 0.020 4.658 4.640 -0.003 0.000 0.201 382 D C 2.044 178.340 176.300 -0.006 0.000 0.972 382 D CA 0.462 54.462 54.000 -0.000 0.000 0.835 382 D CB -0.056 40.728 40.800 -0.027 0.000 0.966 382 D HN 0.405 nan 8.370 nan 0.000 0.476 383 L N 0.560 121.782 121.223 -0.002 0.000 2.141 383 L HA -0.157 4.181 4.340 -0.003 0.000 0.209 383 L C 2.344 179.261 176.870 0.077 0.000 1.094 383 L CA 0.873 55.669 54.840 -0.073 0.000 0.763 383 L CB -0.158 41.842 42.059 -0.100 0.000 0.908 383 L HN -0.032 nan 8.230 nan 0.000 0.437 384 E N 0.654 120.950 120.200 0.160 0.000 2.051 384 E HA -0.212 4.136 4.350 -0.003 0.000 0.192 384 E C 2.274 178.899 176.600 0.042 0.000 0.991 384 E CA 1.379 57.847 56.400 0.113 0.000 0.799 384 E CB -0.014 29.792 29.700 0.178 0.000 0.748 384 E HN 0.165 nan 8.360 nan 0.000 0.449 385 R N -0.166 120.356 120.500 0.038 0.000 2.091 385 R HA -0.120 4.219 4.340 -0.003 0.000 0.238 385 R C 2.377 178.674 176.300 -0.004 0.000 1.136 385 R CA 1.512 57.620 56.100 0.013 0.000 0.959 385 R CB -0.546 29.763 30.300 0.014 0.000 0.856 385 R HN 0.185 nan 8.270 nan 0.000 0.437 386 V N 0.419 120.338 119.914 0.009 0.000 2.343 386 V HA -0.206 3.912 4.120 -0.003 0.000 0.247 386 V C 2.414 178.505 176.094 -0.005 0.000 1.051 386 V CA 1.539 63.849 62.300 0.018 0.000 1.036 386 V CB -0.322 31.505 31.823 0.006 0.000 0.654 386 V HN 0.112 nan 8.190 nan 0.000 0.451 387 V N -0.308 119.610 119.914 0.006 0.000 2.343 387 V HA -0.291 3.827 4.120 -0.003 0.000 0.247 387 V C 2.402 178.433 176.094 -0.106 0.000 1.051 387 V CA 2.168 64.415 62.300 -0.089 0.000 1.036 387 V CB -0.597 31.142 31.823 -0.140 0.000 0.654 387 V HN 0.584 nan 8.190 nan 0.000 0.451 388 E N 0.011 120.160 120.200 -0.085 0.000 2.051 388 E HA -0.186 4.162 4.350 -0.003 0.000 0.192 388 E C 2.336 178.830 176.600 -0.177 0.000 0.991 388 E CA 1.366 57.707 56.400 -0.098 0.000 0.799 388 E CB -0.393 29.272 29.700 -0.058 0.000 0.748 388 E HN 0.584 nan 8.360 nan 0.000 0.449 389 A N 0.447 123.124 122.820 -0.239 0.000 1.908 389 A HA -0.190 4.129 4.320 -0.003 0.000 0.218 389 A C 2.437 179.814 177.584 -0.345 0.000 1.181 389 A CA 1.479 53.193 52.037 -0.538 0.000 0.627 389 A CB -0.712 18.089 19.000 -0.333 0.000 0.818 389 A HN 0.162 nan 8.150 nan 0.000 0.445 390 V N 0.092 119.922 119.914 -0.139 0.000 2.358 390 V HA -0.238 3.880 4.120 -0.003 0.000 0.246 390 V C 2.644 178.681 176.094 -0.094 0.000 1.047 390 V CA 2.178 64.442 62.300 -0.060 0.000 1.035 390 V CB -0.819 30.992 31.823 -0.021 0.000 0.658 390 V HN 0.683 nan 8.190 nan 0.000 0.452 391 R N 0.250 120.683 120.500 -0.112 0.000 2.120 391 R HA -0.136 4.202 4.340 -0.003 0.000 0.234 391 R C 2.140 178.401 176.300 -0.066 0.000 1.123 391 R CA 1.585 57.629 56.100 -0.094 0.000 0.975 391 R CB -0.257 29.990 30.300 -0.089 0.000 0.866 391 R HN 0.501 nan 8.270 nan 0.000 0.446 392 A N 0.526 123.299 122.820 -0.077 0.000 1.903 392 A HA -0.051 4.267 4.320 -0.003 0.000 0.213 392 A C 2.155 179.788 177.584 0.082 0.000 1.185 392 A CA 1.112 53.151 52.037 0.003 0.000 0.628 392 A CB -0.432 18.579 19.000 0.019 0.000 0.830 392 A HN 0.289 nan 8.150 nan 0.000 0.446 393 V N -2.004 117.959 119.914 0.082 0.000 2.759 393 V HA -0.052 4.067 4.120 -0.003 0.000 0.256 393 V C 1.903 178.106 176.094 0.182 0.000 1.080 393 V CA 1.644 64.067 62.300 0.205 0.000 1.101 393 V CB -0.851 31.130 31.823 0.263 0.000 0.698 393 V HN 0.421 nan 8.190 nan 0.000 0.477 394 L N 0.623 121.839 121.223 -0.011 0.000 2.567 394 L HA 0.454 4.792 4.340 -0.003 0.000 0.225 394 L C 1.937 178.790 176.870 -0.029 0.000 1.119 394 L CA 0.283 55.034 54.840 -0.148 0.000 0.871 394 L CB -0.654 41.253 42.059 -0.254 0.000 1.036 394 L HN 0.382 nan 8.230 nan 0.000 0.459 395 A N 0.000 122.832 122.820 0.020 0.000 2.254 395 A HA 0.000 4.318 4.320 -0.003 0.000 0.244 395 A CA 0.000 52.053 52.037 0.026 0.000 0.836 395 A CB 0.000 19.023 19.000 0.039 0.000 0.831 395 A HN 0.000 nan 8.150 nan 0.000 0.486