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 2r1d_1_C DATA FIRST_RESID 34 DATA SEQUENCE GGHAGTTYIF SKGGGQITYK WPPNDRPSTR ADRLAIGFST VQKEAVLVRV DATA SEQUENCE DSSSGLGDYL ELHIHQGKIG VKFNVGTDDI AIEESNAIIN DGKYHVVRFT DATA SEQUENCE RSGGNATLQV DSWPVIERYP AGRQLTIFNS QATIIIGGKE QGQPFQGQLS DATA SEQUENCE GLYYNGLKVL NMAAENDANI AIVGNVRLVG EVP 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 34 G HA2 0.000 nan 3.960 nan 0.000 0.244 34 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 34 G C 0.000 174.757 174.900 -0.239 0.000 0.946 34 G CA 0.000 45.069 45.100 -0.052 0.000 0.502 35 G N -0.327 108.090 108.800 -0.639 0.000 2.702 35 G HA2 0.456 4.417 3.960 0.000 0.000 0.296 35 G HA3 0.456 4.417 3.960 0.000 0.000 0.296 35 G C -1.169 172.989 174.900 -1.236 0.000 1.463 35 G CA -0.792 43.820 45.100 -0.813 0.000 0.890 35 G HN 0.204 nan 8.290 nan 0.000 0.534 36 H N 0.618 119.158 119.070 -0.883 0.000 3.257 36 H HA 0.252 4.808 4.556 0.000 0.000 0.256 36 H C 0.753 175.931 175.328 -0.250 0.000 0.885 36 H CA 1.298 57.077 56.048 -0.449 0.000 1.406 36 H CB 0.611 30.307 29.762 -0.111 0.000 1.506 36 H HN 0.687 nan 8.280 nan 0.000 0.527 37 A N 3.471 126.242 122.820 -0.083 0.000 2.276 37 A HA 0.575 4.895 4.320 0.000 0.000 0.316 37 A C 1.084 178.692 177.584 0.040 0.000 1.229 37 A CA 0.297 52.317 52.037 -0.028 0.000 0.851 37 A CB 0.761 19.736 19.000 -0.041 0.000 1.165 37 A HN 0.948 nan 8.150 nan 0.000 0.513 38 G N 1.481 110.294 108.800 0.021 0.000 2.520 38 G HA2 -0.135 3.825 3.960 0.000 0.000 0.248 38 G HA3 -0.135 3.825 3.960 0.000 0.000 0.248 38 G C 0.214 175.128 174.900 0.023 0.000 1.161 38 G CA -0.007 45.110 45.100 0.028 0.000 0.946 38 G HN 1.297 nan 8.290 nan 0.000 0.565 39 T N 1.870 116.448 114.554 0.039 0.000 2.869 39 T HA 0.605 4.955 4.350 0.000 0.000 0.295 39 T C 0.048 174.774 174.700 0.044 0.000 0.987 39 T CA 1.075 63.181 62.100 0.011 0.000 1.109 39 T CB 1.053 69.952 68.868 0.052 0.000 0.932 39 T HN 0.885 nan 8.240 nan 0.000 0.518 40 T N 2.866 117.376 114.554 -0.073 0.000 2.933 40 T HA 0.509 4.860 4.350 0.000 0.000 0.305 40 T C -1.511 173.078 174.700 -0.185 0.000 1.092 40 T CA -0.580 61.508 62.100 -0.020 0.000 1.008 40 T CB 0.978 69.811 68.868 -0.059 0.000 1.102 40 T HN 0.435 nan 8.240 nan 0.000 0.469 41 Y N 1.428 121.760 120.300 0.053 0.000 2.425 41 Y HA 0.582 5.132 4.550 0.000 0.000 0.344 41 Y C -0.092 175.836 175.900 0.048 0.000 0.969 41 Y CA -1.389 56.701 58.100 -0.016 0.000 1.052 41 Y CB 1.292 39.702 38.460 -0.083 0.000 1.215 41 Y HN 0.418 nan 8.280 nan 0.000 0.451 42 I N 3.833 124.448 120.570 0.074 0.000 2.396 42 I HA 0.211 4.381 4.170 0.000 0.000 0.292 42 I C -0.807 175.300 176.117 -0.016 0.000 0.999 42 I CA -0.806 60.563 61.300 0.115 0.000 1.310 42 I CB 0.387 38.408 38.000 0.036 0.000 1.404 42 I HN 0.437 nan 8.210 nan 0.000 0.496 43 F N 3.963 124.011 119.950 0.163 0.000 2.402 43 F HA 0.409 4.937 4.527 0.000 0.000 0.355 43 F C 0.626 176.451 175.800 0.042 0.000 1.123 43 F CA -0.245 57.835 58.000 0.135 0.000 1.021 43 F CB 1.479 40.627 39.000 0.247 0.000 1.160 43 F HN 0.357 nan 8.300 nan 0.000 0.451 44 S N 0.481 116.263 115.700 0.136 0.000 2.798 44 S HA 0.730 5.200 4.470 0.000 0.000 0.312 44 S C -0.031 174.604 174.600 0.060 0.000 1.122 44 S CA -1.144 57.100 58.200 0.072 0.000 0.949 44 S CB 0.782 64.006 63.200 0.039 0.000 1.235 44 S HN 0.686 nan 8.310 nan 0.000 0.552 45 K N 0.027 120.447 120.400 0.032 0.000 2.419 45 K HA 0.305 4.626 4.320 0.000 0.000 0.258 45 K C 1.357 177.977 176.600 0.033 0.000 1.089 45 K CA 1.012 57.314 56.287 0.024 0.000 1.180 45 K CB -1.961 30.549 32.500 0.016 0.000 0.778 45 K HN 1.896 nan 8.250 nan 0.000 0.492 46 G N 0.591 109.413 108.800 0.036 0.000 2.349 46 G HA2 0.324 4.284 3.960 0.000 0.000 0.213 46 G HA3 0.324 4.284 3.960 0.000 0.000 0.213 46 G C 1.224 176.160 174.900 0.060 0.000 1.044 46 G CA 0.877 46.000 45.100 0.039 0.000 0.633 46 G HN 2.847 nan 8.290 nan 0.000 0.506 47 G N -1.028 107.826 108.800 0.091 0.000 2.756 47 G HA2 0.555 4.515 3.960 0.000 0.000 0.678 47 G HA3 0.555 4.515 3.960 0.000 0.000 0.678 47 G C 0.579 175.578 174.900 0.166 0.000 1.349 47 G CA 0.757 45.948 45.100 0.152 0.000 0.847 47 G HN 2.526 nan 8.290 nan 0.000 0.548 48 G N -1.275 107.683 108.800 0.264 0.000 2.550 48 G HA2 0.769 4.729 3.960 0.000 0.000 0.293 48 G HA3 0.769 4.729 3.960 0.000 0.000 0.293 48 G C -1.265 173.804 174.900 0.281 0.000 1.402 48 G CA -0.038 45.185 45.100 0.205 0.000 0.784 48 G HN 0.867 nan 8.290 nan 0.000 0.482 49 Q N -0.755 119.145 119.800 0.167 0.000 2.389 49 Q HA 0.574 4.914 4.340 0.000 0.000 0.277 49 Q C -1.084 174.960 176.000 0.073 0.000 1.082 49 Q CA -0.751 55.147 55.803 0.158 0.000 0.810 49 Q CB 3.215 31.997 28.738 0.073 0.000 1.374 49 Q HN 0.469 nan 8.270 nan 0.000 0.422 50 I N 1.383 121.993 120.570 0.066 0.000 2.354 50 I HA 0.371 4.541 4.170 0.000 0.000 0.292 50 I C -0.521 175.585 176.117 -0.018 0.000 0.989 50 I CA -0.377 60.898 61.300 -0.042 0.000 1.188 50 I CB 1.924 39.840 38.000 -0.140 0.000 1.342 50 I HN 0.447 nan 8.210 nan 0.000 0.457 51 T N 5.393 119.932 114.554 -0.024 0.000 2.812 51 T HA 0.319 4.669 4.350 0.000 0.000 0.282 51 T C -1.075 173.617 174.700 -0.014 0.000 0.990 51 T CA -0.435 61.654 62.100 -0.018 0.000 0.960 51 T CB 0.872 69.726 68.868 -0.023 0.000 0.948 51 T HN 0.311 nan 8.240 nan 0.000 0.438 52 Y N 3.063 123.264 120.300 -0.166 0.000 2.331 52 Y HA 0.521 5.071 4.550 0.000 0.000 0.338 52 Y C -0.222 175.525 175.900 -0.255 0.000 0.992 52 Y CA -0.809 57.144 58.100 -0.244 0.000 1.121 52 Y CB 0.812 39.052 38.460 -0.366 0.000 1.184 52 Y HN 0.404 nan 8.280 nan 0.000 0.469 53 K N 6.691 126.644 120.400 -0.745 0.000 2.307 53 K HA 0.152 4.473 4.320 0.000 0.000 0.263 53 K C -0.892 175.236 176.600 -0.788 0.000 0.973 53 K CA -0.697 55.286 56.287 -0.507 0.000 0.846 53 K CB 1.081 33.429 32.500 -0.253 0.000 1.100 53 K HN 0.635 nan 8.250 nan 0.000 0.438 54 W N 3.396 124.466 121.300 -0.384 0.000 2.231 54 W HA 0.029 4.689 4.660 0.000 0.000 0.341 54 W C -1.902 174.516 176.519 -0.170 0.000 1.298 54 W CA -1.388 55.846 57.345 -0.186 0.000 1.266 54 W CB -0.203 29.267 29.460 0.016 0.000 1.172 54 W HN 0.300 nan 8.180 nan 0.000 0.568 55 P HA -0.053 nan 4.420 nan 0.000 0.266 55 P C -1.741 175.609 177.300 0.082 0.000 1.193 55 P CA -0.290 62.842 63.100 0.053 0.000 0.770 55 P CB -0.018 31.719 31.700 0.060 0.000 0.836 56 P HA -0.193 nan 4.420 nan 0.000 0.216 56 P C 0.682 177.997 177.300 0.026 0.000 1.153 56 P CA 1.687 64.806 63.100 0.032 0.000 0.858 56 P CB -0.113 31.596 31.700 0.015 0.000 0.789 57 N N -1.035 117.679 118.700 0.025 0.000 2.383 57 N HA -0.020 4.720 4.740 0.000 0.000 0.192 57 N C 0.079 175.597 175.510 0.014 0.000 1.141 57 N CA 0.591 53.648 53.050 0.013 0.000 0.851 57 N CB -0.013 38.481 38.487 0.011 0.000 0.976 57 N HN 0.136 nan 8.380 nan 0.000 0.465 58 D N 0.318 120.742 120.400 0.040 0.000 2.538 58 D HA 0.129 4.769 4.640 0.000 0.000 0.231 58 D C -0.045 176.235 176.300 -0.035 0.000 1.229 58 D CA -0.126 53.905 54.000 0.051 0.000 0.828 58 D CB 0.418 41.305 40.800 0.146 0.000 1.035 58 D HN 0.020 nan 8.370 nan 0.000 0.495 59 R N 2.092 122.523 120.500 -0.115 0.000 2.296 59 R HA 0.220 4.560 4.340 0.000 0.000 0.323 59 R C -2.170 173.880 176.300 -0.417 0.000 1.067 59 R CA -1.071 54.829 56.100 -0.334 0.000 0.946 59 R CB 0.513 30.689 30.300 -0.206 0.000 0.991 59 R HN 0.037 nan 8.270 nan 0.000 0.448 60 P HA 0.118 nan 4.420 nan 0.000 0.278 60 P C -0.858 176.200 177.300 -0.403 0.000 1.238 60 P CA -0.397 62.429 63.100 -0.456 0.000 0.794 60 P CB 1.451 32.856 31.700 -0.491 0.000 0.955 61 S N 0.899 116.454 115.700 -0.241 0.000 2.449 61 S HA 0.565 5.035 4.470 0.000 0.000 0.310 61 S C -0.033 174.500 174.600 -0.110 0.000 1.096 61 S CA -0.436 57.662 58.200 -0.171 0.000 1.095 61 S CB 0.899 64.041 63.200 -0.096 0.000 1.007 61 S HN 0.627 nan 8.310 nan 0.000 0.474 62 T N -0.650 113.863 114.554 -0.067 0.000 2.887 62 T HA 0.692 5.042 4.350 0.000 0.000 0.288 62 T C 0.994 175.711 174.700 0.028 0.000 1.021 62 T CA -0.911 61.172 62.100 -0.027 0.000 1.000 62 T CB 1.601 70.448 68.868 -0.035 0.000 1.034 62 T HN 0.502 nan 8.240 nan 0.000 0.467 63 R N 0.829 121.334 120.500 0.007 0.000 2.161 63 R HA 0.758 5.098 4.340 0.000 0.000 0.213 63 R C 1.127 177.427 176.300 0.001 0.000 1.055 63 R CA 0.835 56.943 56.100 0.014 0.000 0.996 63 R CB -0.793 29.509 30.300 0.003 0.000 0.901 63 R HN 1.285 nan 8.270 nan 0.000 0.456 64 A N 0.666 123.478 122.820 -0.013 0.000 2.435 64 A HA 0.666 4.986 4.320 0.000 0.000 0.304 64 A C -1.892 175.671 177.584 -0.035 0.000 1.064 64 A CA -0.689 51.324 52.037 -0.040 0.000 0.727 64 A CB 1.478 20.447 19.000 -0.051 0.000 1.284 64 A HN 0.288 nan 8.150 nan 0.000 0.415 65 D N 0.920 121.293 120.400 -0.044 0.000 2.619 65 D HA 0.525 5.165 4.640 0.000 0.000 0.241 65 D C -0.790 175.504 176.300 -0.010 0.000 1.087 65 D CA -0.297 53.705 54.000 0.005 0.000 0.851 65 D CB 1.874 42.799 40.800 0.208 0.000 1.474 65 D HN 0.476 nan 8.370 nan 0.000 0.478 66 R N 1.243 121.758 120.500 0.025 0.000 2.532 66 R HA 0.560 4.900 4.340 0.000 0.000 0.297 66 R C -1.282 175.195 176.300 0.295 0.000 0.984 66 R CA -0.995 55.176 56.100 0.120 0.000 0.884 66 R CB 2.320 32.684 30.300 0.107 0.000 1.182 66 R HN 0.261 nan 8.270 nan 0.000 0.442 67 L N 2.170 123.619 121.223 0.376 0.000 2.441 67 L HA 0.696 5.037 4.340 0.000 0.000 0.270 67 L C -1.446 175.601 176.870 0.294 0.000 0.973 67 L CA -0.220 54.878 54.840 0.430 0.000 0.842 67 L CB 1.883 44.222 42.059 0.466 0.000 1.239 67 L HN 0.792 nan 8.230 nan 0.000 0.406 68 A N 5.608 128.588 122.820 0.266 0.000 2.380 68 A HA 0.936 5.256 4.320 0.000 0.000 0.315 68 A C -1.285 176.405 177.584 0.176 0.000 1.101 68 A CA -0.573 51.565 52.037 0.168 0.000 0.771 68 A CB 1.433 20.486 19.000 0.088 0.000 1.287 68 A HN 0.879 nan 8.150 nan 0.000 0.436 69 I N 0.532 121.190 120.570 0.147 0.000 2.785 69 I HA 0.563 4.733 4.170 0.000 0.000 0.293 69 I C -0.033 176.203 176.117 0.198 0.000 1.446 69 I CA -0.436 60.962 61.300 0.163 0.000 1.028 69 I CB 1.879 39.942 38.000 0.105 0.000 1.349 69 I HN 0.885 nan 8.210 nan 0.000 0.438 70 G N 5.724 114.667 108.800 0.238 0.000 2.395 70 G HA2 0.617 4.577 3.960 0.000 0.000 0.283 70 G HA3 0.617 4.577 3.960 0.000 0.000 0.283 70 G C -1.219 173.892 174.900 0.353 0.000 1.178 70 G CA -0.329 44.889 45.100 0.196 0.000 0.837 70 G HN 0.645 nan 8.290 nan 0.000 0.518 71 F N 0.132 120.082 119.950 -0.001 0.000 2.662 71 F HA 0.833 5.360 4.527 0.000 0.000 0.312 71 F C -0.436 175.521 175.800 0.261 0.000 1.113 71 F CA -1.293 56.843 58.000 0.228 0.000 0.951 71 F CB 1.919 40.964 39.000 0.076 0.000 1.344 71 F HN 0.671 nan 8.300 nan 0.000 0.462 72 S N 0.604 116.670 115.700 0.610 0.000 2.543 72 S HA 0.786 5.256 4.470 0.000 0.000 0.271 72 S C -1.046 173.848 174.600 0.491 0.000 1.148 72 S CA -0.286 58.167 58.200 0.422 0.000 0.914 72 S CB 1.448 64.886 63.200 0.397 0.000 1.096 72 S HN 1.404 nan 8.310 nan 0.000 0.471 73 T N -0.289 114.483 114.554 0.363 0.000 2.831 73 T HA 0.452 4.802 4.350 0.000 0.000 0.333 73 T C -0.307 174.494 174.700 0.168 0.000 1.684 73 T CA 0.070 62.292 62.100 0.203 0.000 1.049 73 T CB 1.027 70.037 68.868 0.236 0.000 1.518 73 T HN 1.800 nan 8.240 nan 0.000 0.491 74 V N 0.231 120.187 119.914 0.071 0.000 3.477 74 V HA 0.480 4.600 4.120 0.000 0.000 0.297 74 V C 0.545 176.666 176.094 0.045 0.000 1.433 74 V CA -0.034 62.308 62.300 0.071 0.000 1.052 74 V CB -0.270 31.584 31.823 0.051 0.000 0.895 74 V HN 0.789 nan 8.190 nan 0.000 0.438 75 Q N 1.236 121.047 119.800 0.018 0.000 2.373 75 Q HA 0.291 4.631 4.340 0.000 0.000 0.255 75 Q C 0.658 176.680 176.000 0.037 0.000 0.980 75 Q CA 0.015 55.823 55.803 0.007 0.000 0.882 75 Q CB 1.229 29.949 28.738 -0.030 0.000 1.249 75 Q HN 0.431 nan 8.270 nan 0.000 0.438 76 K N 0.988 121.398 120.400 0.017 0.000 2.167 76 K HA -0.015 4.305 4.320 0.000 0.000 0.203 76 K C -0.028 176.577 176.600 0.009 0.000 1.052 76 K CA 0.902 57.192 56.287 0.005 0.000 0.956 76 K CB 0.354 32.840 32.500 -0.024 0.000 0.735 76 K HN 0.491 nan 8.250 nan 0.000 0.451 77 E N 0.037 120.252 120.200 0.024 0.000 2.246 77 E HA 0.583 4.933 4.350 0.000 0.000 0.266 77 E C -1.210 175.426 176.600 0.060 0.000 0.880 77 E CA -0.564 55.865 56.400 0.049 0.000 0.762 77 E CB 2.185 31.912 29.700 0.046 0.000 1.180 77 E HN 0.173 nan 8.360 nan 0.000 0.416 78 A N 1.548 124.419 122.820 0.085 0.000 2.590 78 A HA 0.526 4.846 4.320 0.000 0.000 0.294 78 A C -1.484 176.163 177.584 0.106 0.000 1.046 78 A CA -0.613 51.491 52.037 0.113 0.000 0.684 78 A CB 1.263 20.385 19.000 0.202 0.000 1.279 78 A HN 0.227 nan 8.150 nan 0.000 0.415 79 V N 3.088 123.048 119.914 0.077 0.000 2.384 79 V HA 0.349 4.469 4.120 0.000 0.000 0.287 79 V C 0.848 176.895 176.094 -0.079 0.000 1.020 79 V CA -0.328 61.989 62.300 0.028 0.000 0.850 79 V CB 1.185 33.019 31.823 0.019 0.000 0.987 79 V HN 0.835 nan 8.190 nan 0.000 0.436 80 L N 4.485 125.588 121.223 -0.199 0.000 2.200 80 L HA 0.343 4.683 4.340 0.000 0.000 0.200 80 L C 0.130 176.811 176.870 -0.315 0.000 1.072 80 L CA 0.889 55.477 54.840 -0.420 0.000 0.787 80 L CB 0.007 41.713 42.059 -0.588 0.000 0.957 80 L HN 0.400 nan 8.230 nan 0.000 0.459 81 V N 0.319 120.098 119.914 -0.224 0.000 2.733 81 V HA 0.437 4.557 4.120 0.000 0.000 0.306 81 V C -0.781 175.239 176.094 -0.124 0.000 1.084 81 V CA -0.643 61.553 62.300 -0.174 0.000 0.905 81 V CB 2.811 34.528 31.823 -0.176 0.000 1.010 81 V HN 0.205 nan 8.190 nan 0.000 0.424 82 R N 2.687 123.139 120.500 -0.079 0.000 2.628 82 R HA 0.845 5.185 4.340 0.000 0.000 0.288 82 R C -1.933 174.373 176.300 0.011 0.000 0.980 82 R CA -0.440 55.651 56.100 -0.015 0.000 0.891 82 R CB 2.306 32.613 30.300 0.012 0.000 1.188 82 R HN 0.535 nan 8.270 nan 0.000 0.450 83 V N 3.836 123.801 119.914 0.086 0.000 2.448 83 V HA 0.391 4.511 4.120 0.000 0.000 0.295 83 V C -0.567 175.748 176.094 0.369 0.000 1.025 83 V CA -0.677 61.726 62.300 0.172 0.000 0.859 83 V CB 1.811 33.700 31.823 0.110 0.000 0.988 83 V HN 0.771 nan 8.190 nan 0.000 0.431 84 D N 2.196 122.781 120.400 0.307 0.000 2.481 84 D HA 0.447 5.087 4.640 0.000 0.000 0.244 84 D C -0.074 176.388 176.300 0.270 0.000 1.057 84 D CA -0.118 54.071 54.000 0.315 0.000 0.848 84 D CB 2.510 43.421 40.800 0.185 0.000 1.388 84 D HN 0.641 nan 8.370 nan 0.000 0.475 85 S N 0.622 116.513 115.700 0.318 0.000 2.641 85 S HA 0.349 4.819 4.470 0.000 0.000 0.261 85 S C 0.567 175.239 174.600 0.119 0.000 1.257 85 S CA -0.720 57.590 58.200 0.183 0.000 0.983 85 S CB 0.729 64.088 63.200 0.264 0.000 0.990 85 S HN 0.408 nan 8.310 nan 0.000 0.572 86 S N 0.779 116.518 115.700 0.066 0.000 2.600 86 S HA 0.313 4.783 4.470 0.000 0.000 0.265 86 S C 0.292 174.927 174.600 0.058 0.000 1.325 86 S CA -0.829 57.403 58.200 0.053 0.000 1.002 86 S CB -0.026 63.190 63.200 0.027 0.000 0.921 86 S HN 0.737 nan 8.310 nan 0.000 0.554 87 S N 0.863 116.590 115.700 0.045 0.000 2.561 87 S HA 0.397 4.867 4.470 0.000 0.000 0.294 87 S C 1.536 176.157 174.600 0.036 0.000 1.294 87 S CA 0.765 58.987 58.200 0.037 0.000 1.055 87 S CB -0.164 63.052 63.200 0.026 0.000 0.819 87 S HN 1.545 nan 8.310 nan 0.000 0.503 88 G N 1.798 110.620 108.800 0.035 0.000 2.258 88 G HA2 -0.202 3.758 3.960 0.000 0.000 0.233 88 G HA3 -0.202 3.758 3.960 0.000 0.000 0.233 88 G C -0.092 174.833 174.900 0.043 0.000 1.006 88 G CA -0.099 45.020 45.100 0.033 0.000 0.620 88 G HN 0.578 nan 8.290 nan 0.000 0.511 89 L N 0.401 121.660 121.223 0.059 0.000 2.334 89 L HA 0.674 5.014 4.340 0.000 0.000 0.273 89 L C 1.590 178.521 176.870 0.102 0.000 1.013 89 L CA -0.239 54.648 54.840 0.079 0.000 0.816 89 L CB 1.869 43.985 42.059 0.095 0.000 1.278 89 L HN 0.117 nan 8.230 nan 0.000 0.431 90 G N -0.281 108.584 108.800 0.109 0.000 3.042 90 G HA2 -0.012 3.948 3.960 0.000 0.000 0.212 90 G HA3 -0.012 3.948 3.960 0.000 0.000 0.212 90 G C 0.108 175.142 174.900 0.223 0.000 1.166 90 G CA -0.202 44.982 45.100 0.140 0.000 0.767 90 G HN 0.551 nan 8.290 nan 0.000 0.546 91 D N 0.269 120.793 120.400 0.205 0.000 2.389 91 D HA 0.454 5.094 4.640 0.000 0.000 0.247 91 D C -0.188 176.270 176.300 0.263 0.000 1.128 91 D CA 0.370 54.466 54.000 0.161 0.000 0.884 91 D CB 0.765 41.728 40.800 0.272 0.000 1.194 91 D HN 0.480 nan 8.370 nan 0.000 0.441 92 Y N -0.412 119.774 120.300 -0.191 0.000 2.702 92 Y HA 0.535 5.085 4.550 0.000 0.000 0.336 92 Y C -2.404 173.309 175.900 -0.312 0.000 1.203 92 Y CA -1.586 56.437 58.100 -0.129 0.000 1.072 92 Y CB 0.798 39.263 38.460 0.009 0.000 1.327 92 Y HN 0.222 nan 8.280 nan 0.000 0.456 93 L N 1.851 123.042 121.223 -0.053 0.000 2.436 93 L HA 0.760 5.100 4.340 0.000 0.000 0.268 93 L C -1.530 175.377 176.870 0.062 0.000 0.974 93 L CA -0.994 53.766 54.840 -0.133 0.000 0.826 93 L CB 2.123 44.089 42.059 -0.155 0.000 1.291 93 L HN 0.924 nan 8.230 nan 0.000 0.406 94 E N 3.694 123.897 120.200 0.005 0.000 2.246 94 E HA 0.512 4.862 4.350 0.000 0.000 0.266 94 E C -1.949 174.468 176.600 -0.305 0.000 0.880 94 E CA -0.852 55.530 56.400 -0.030 0.000 0.762 94 E CB 2.027 31.828 29.700 0.167 0.000 1.180 94 E HN 0.775 nan 8.360 nan 0.000 0.416 95 L N 6.608 127.645 121.223 -0.310 0.000 2.272 95 L HA 0.460 4.800 4.340 0.000 0.000 0.289 95 L C -0.938 175.743 176.870 -0.314 0.000 1.032 95 L CA 0.074 54.668 54.840 -0.410 0.000 0.810 95 L CB 0.605 42.472 42.059 -0.321 0.000 1.205 95 L HN 0.643 nan 8.230 nan 0.000 0.422 96 H N 3.395 122.382 119.070 -0.139 0.000 2.966 96 H HA 0.576 5.132 4.556 0.000 0.000 0.330 96 H C -1.342 173.939 175.328 -0.079 0.000 1.292 96 H CA -1.245 54.741 56.048 -0.104 0.000 1.127 96 H CB 1.440 31.171 29.762 -0.053 0.000 1.863 96 H HN 0.467 nan 8.280 nan 0.000 0.543 97 I N 1.508 122.197 120.570 0.198 0.000 2.436 97 I HA 0.197 4.367 4.170 0.000 0.000 0.289 97 I C -1.010 175.203 176.117 0.161 0.000 1.010 97 I CA -0.365 61.019 61.300 0.140 0.000 1.098 97 I CB 1.637 39.682 38.000 0.075 0.000 1.266 97 I HN 0.566 nan 8.210 nan 0.000 0.434 98 H N 5.340 124.433 119.070 0.037 0.000 2.689 98 H HA 0.298 4.854 4.556 0.000 0.000 0.346 98 H C -0.604 174.730 175.328 0.010 0.000 1.037 98 H CA -0.497 55.539 56.048 -0.020 0.000 1.234 98 H CB 1.297 31.004 29.762 -0.092 0.000 1.572 98 H HN 0.556 nan 8.280 nan 0.000 0.524 99 Q N 3.588 123.118 119.800 -0.449 0.000 2.435 99 Q HA -0.248 4.092 4.340 0.000 0.000 0.286 99 Q C 0.987 176.931 176.000 -0.093 0.000 1.229 99 Q CA 1.206 56.838 55.803 -0.284 0.000 0.884 99 Q CB -1.418 27.118 28.738 -0.337 0.000 1.245 99 Q HN 1.271 nan 8.270 nan 0.000 0.488 100 G N -0.866 107.918 108.800 -0.026 0.000 2.184 100 G HA2 -0.354 3.606 3.960 0.000 0.000 0.264 100 G HA3 -0.354 3.606 3.960 0.000 0.000 0.264 100 G C -0.051 174.891 174.900 0.072 0.000 0.975 100 G CA 0.673 45.796 45.100 0.038 0.000 0.642 100 G HN 0.320 nan 8.290 nan 0.000 0.536 101 K N -0.118 120.320 120.400 0.064 0.000 2.182 101 K HA 0.652 4.972 4.320 0.000 0.000 0.262 101 K C -0.447 176.219 176.600 0.110 0.000 0.957 101 K CA -1.052 55.293 56.287 0.096 0.000 0.842 101 K CB 2.349 34.903 32.500 0.089 0.000 1.099 101 K HN 0.125 nan 8.250 nan 0.000 0.438 102 I N 1.548 122.173 120.570 0.091 0.000 2.428 102 I HA 0.382 4.552 4.170 0.000 0.000 0.289 102 I C 0.046 176.191 176.117 0.047 0.000 1.019 102 I CA 0.612 61.924 61.300 0.019 0.000 1.351 102 I CB 1.025 38.992 38.000 -0.056 0.000 1.412 102 I HN 0.755 nan 8.210 nan 0.000 0.513 103 G N 5.425 114.222 108.800 -0.005 0.000 2.660 103 G HA2 0.637 4.597 3.960 0.000 0.000 0.290 103 G HA3 0.637 4.597 3.960 0.000 0.000 0.290 103 G C -2.081 172.623 174.900 -0.326 0.000 1.432 103 G CA -0.566 44.509 45.100 -0.042 0.000 0.807 103 G HN 0.486 nan 8.290 nan 0.000 0.485 104 V N 0.178 119.947 119.914 -0.242 0.000 2.588 104 V HA 0.677 4.797 4.120 0.000 0.000 0.304 104 V C -0.371 175.622 176.094 -0.169 0.000 1.042 104 V CA -0.839 61.227 62.300 -0.389 0.000 0.877 104 V CB 1.886 33.361 31.823 -0.579 0.000 0.996 104 V HN 0.846 nan 8.190 nan 0.000 0.425 105 K N 4.704 125.002 120.400 -0.169 0.000 2.345 105 K HA 0.795 5.115 4.320 0.000 0.000 0.255 105 K C -1.295 175.264 176.600 -0.068 0.000 0.934 105 K CA -0.458 55.822 56.287 -0.012 0.000 0.801 105 K CB 1.561 34.179 32.500 0.196 0.000 1.137 105 K HN 0.588 nan 8.250 nan 0.000 0.424 106 F N 0.625 120.352 119.950 -0.372 0.000 2.662 106 F HA 0.619 5.146 4.527 0.000 0.000 0.312 106 F C -1.533 173.867 175.800 -0.667 0.000 1.113 106 F CA -0.984 56.590 58.000 -0.711 0.000 0.951 106 F CB 1.689 40.392 39.000 -0.495 0.000 1.344 106 F HN 0.385 nan 8.300 nan 0.000 0.462 107 N N 0.941 119.227 118.700 -0.690 0.000 2.455 107 N HA 0.405 5.145 4.740 0.000 0.000 0.285 107 N C -1.067 174.284 175.510 -0.266 0.000 1.080 107 N CA -0.371 52.401 53.050 -0.462 0.000 0.932 107 N CB 2.524 40.772 38.487 -0.397 0.000 1.610 107 N HN 0.993 nan 8.380 nan 0.000 0.493 108 V N 0.768 120.623 119.914 -0.099 0.000 3.070 108 V HA 0.638 4.758 4.120 0.000 0.000 0.345 108 V C 0.991 177.095 176.094 0.017 0.000 1.403 108 V CA 0.573 62.862 62.300 -0.019 0.000 1.155 108 V CB 0.141 31.998 31.823 0.057 0.000 1.140 108 V HN 0.852 nan 8.190 nan 0.000 0.505 109 G N -0.080 108.718 108.800 -0.004 0.000 2.380 109 G HA2 -0.213 3.747 3.960 0.000 0.000 0.197 109 G HA3 -0.213 3.747 3.960 0.000 0.000 0.197 109 G C 0.428 175.328 174.900 0.001 0.000 1.001 109 G CA 0.390 45.499 45.100 0.015 0.000 0.668 109 G HN 0.537 nan 8.290 nan 0.000 0.483 110 T N 1.084 115.628 114.554 -0.017 0.000 2.759 110 T HA 0.403 4.753 4.350 0.000 0.000 0.181 110 T C 0.288 174.960 174.700 -0.046 0.000 0.682 110 T CA 0.567 62.653 62.100 -0.023 0.000 2.176 110 T CB 0.102 68.960 68.868 -0.016 0.000 2.720 110 T HN 0.243 nan 8.240 nan 0.000 0.380 111 D N 1.668 122.023 120.400 -0.074 0.000 2.387 111 D HA 0.299 4.939 4.640 0.000 0.000 0.255 111 D C -0.773 175.422 176.300 -0.175 0.000 1.081 111 D CA -0.395 53.547 54.000 -0.097 0.000 0.994 111 D CB 0.561 41.308 40.800 -0.088 0.000 1.127 111 D HN 0.277 nan 8.370 nan 0.000 0.513 112 D N 0.667 120.970 120.400 -0.161 0.000 2.389 112 D HA 0.265 4.905 4.640 0.000 0.000 0.247 112 D C 0.001 176.100 176.300 -0.335 0.000 1.128 112 D CA 0.274 54.126 54.000 -0.246 0.000 0.884 112 D CB 1.186 41.923 40.800 -0.104 0.000 1.194 112 D HN 0.188 nan 8.370 nan 0.000 0.441 113 I N 1.497 121.700 120.570 -0.612 0.000 2.418 113 I HA 0.400 4.570 4.170 0.000 0.000 0.287 113 I C -0.129 175.712 176.117 -0.459 0.000 1.008 113 I CA -0.730 60.207 61.300 -0.606 0.000 1.104 113 I CB 1.870 39.293 38.000 -0.961 0.000 1.264 113 I HN 0.273 nan 8.210 nan 0.000 0.438 114 A N 7.450 130.165 122.820 -0.174 0.000 2.324 114 A HA 0.886 5.206 4.320 0.000 0.000 0.330 114 A C -0.922 176.689 177.584 0.044 0.000 1.165 114 A CA -0.535 51.483 52.037 -0.033 0.000 0.813 114 A CB 1.328 20.330 19.000 0.003 0.000 1.197 114 A HN 0.755 nan 8.150 nan 0.000 0.484 115 I N 0.752 121.385 120.570 0.106 0.000 2.607 115 I HA 0.568 4.738 4.170 0.000 0.000 0.290 115 I C -1.091 175.095 176.117 0.115 0.000 1.129 115 I CA -0.159 61.218 61.300 0.128 0.000 1.042 115 I CB 1.690 39.811 38.000 0.201 0.000 1.242 115 I HN 0.819 nan 8.210 nan 0.000 0.421 116 E N 4.966 125.230 120.200 0.106 0.000 2.343 116 E HA 0.208 4.558 4.350 0.000 0.000 0.278 116 E C -1.549 175.117 176.600 0.111 0.000 0.910 116 E CA -0.715 55.749 56.400 0.107 0.000 0.757 116 E CB 1.964 31.732 29.700 0.113 0.000 1.218 116 E HN 0.548 nan 8.360 nan 0.000 0.435 117 E N 1.833 122.108 120.200 0.126 0.000 1.865 117 E HA 0.142 4.492 4.350 0.000 0.000 0.269 117 E C -0.523 176.152 176.600 0.125 0.000 1.177 117 E CA 0.393 56.884 56.400 0.151 0.000 0.932 117 E CB 0.330 30.163 29.700 0.221 0.000 1.066 117 E HN 0.356 nan 8.360 nan 0.000 0.405 118 S N 3.789 119.544 115.700 0.092 0.000 2.528 118 S HA 0.084 4.554 4.470 0.000 0.000 0.219 118 S C 0.787 175.411 174.600 0.039 0.000 0.985 118 S CA -0.001 58.239 58.200 0.068 0.000 0.914 118 S CB 0.123 63.357 63.200 0.057 0.000 0.776 118 S HN 0.508 nan 8.310 nan 0.000 0.526 119 N N 1.170 119.883 118.700 0.023 0.000 2.205 119 N HA 0.325 5.065 4.740 0.000 0.000 0.201 119 N C -0.219 175.247 175.510 -0.073 0.000 1.128 119 N CA 0.152 53.186 53.050 -0.026 0.000 0.867 119 N CB 1.055 39.517 38.487 -0.042 0.000 0.996 119 N HN 0.247 nan 8.380 nan 0.000 0.503 120 A N 0.858 123.651 122.820 -0.044 0.000 2.488 120 A HA 0.567 4.887 4.320 0.000 0.000 0.298 120 A C -0.361 177.258 177.584 0.059 0.000 1.044 120 A CA -0.789 51.198 52.037 -0.083 0.000 0.693 120 A CB 1.018 19.796 19.000 -0.369 0.000 1.272 120 A HN 0.150 nan 8.150 nan 0.000 0.402 121 I N 0.296 120.899 120.570 0.055 0.000 2.638 121 I HA 0.542 4.712 4.170 0.000 0.000 0.286 121 I C 0.382 176.591 176.117 0.155 0.000 1.088 121 I CA -0.060 61.299 61.300 0.098 0.000 1.397 121 I CB 0.462 38.503 38.000 0.068 0.000 1.414 121 I HN 0.504 nan 8.210 nan 0.000 0.566 122 I N 1.120 121.782 120.570 0.153 0.000 4.147 122 I HA 0.307 4.477 4.170 0.000 0.000 0.329 122 I C 0.421 176.688 176.117 0.251 0.000 1.424 122 I CA 0.134 61.492 61.300 0.097 0.000 1.127 122 I CB -0.974 37.086 38.000 0.100 0.000 1.128 122 I HN 0.662 nan 8.210 nan 0.000 0.417 123 N N 1.340 120.174 118.700 0.223 0.000 2.758 123 N HA 0.006 4.746 4.740 0.000 0.000 0.293 123 N C 0.028 175.649 175.510 0.184 0.000 1.273 123 N CA 0.035 53.220 53.050 0.224 0.000 1.022 123 N CB -0.367 38.214 38.487 0.156 0.000 1.334 123 N HN 0.494 nan 8.380 nan 0.000 0.519 124 D N -1.535 118.999 120.400 0.224 0.000 2.342 124 D HA 0.137 4.778 4.640 0.000 0.000 0.221 124 D C 1.130 177.520 176.300 0.150 0.000 1.101 124 D CA -0.098 54.008 54.000 0.176 0.000 0.837 124 D CB -0.478 40.440 40.800 0.197 0.000 0.938 124 D HN 0.315 nan 8.370 nan 0.000 0.508 125 G N 0.500 109.399 108.800 0.165 0.000 2.187 125 G HA2 -0.346 3.614 3.960 0.000 0.000 0.261 125 G HA3 -0.346 3.614 3.960 0.000 0.000 0.261 125 G C 0.115 175.070 174.900 0.092 0.000 1.000 125 G CA 0.583 45.762 45.100 0.133 0.000 0.718 125 G HN 0.485 nan 8.290 nan 0.000 0.519 126 K N -1.297 119.126 120.400 0.038 0.000 2.185 126 K HA 0.571 4.891 4.320 0.000 0.000 0.240 126 K C -0.032 176.352 176.600 -0.361 0.000 0.983 126 K CA -1.185 55.033 56.287 -0.114 0.000 0.873 126 K CB 1.218 33.630 32.500 -0.145 0.000 1.118 126 K HN 0.139 nan 8.250 nan 0.000 0.441 127 Y N 2.222 122.219 120.300 -0.505 0.000 2.511 127 Y HA 0.037 4.587 4.550 0.000 0.000 0.332 127 Y C -0.449 174.846 175.900 -1.008 0.000 1.177 127 Y CA 0.636 58.337 58.100 -0.666 0.000 1.422 127 Y CB 0.445 38.550 38.460 -0.591 0.000 1.271 127 Y HN 0.448 nan 8.280 nan 0.000 0.550 128 H N 3.891 122.041 119.070 -1.534 0.000 3.012 128 H HA 0.476 5.032 4.556 0.000 0.000 0.367 128 H C -1.266 173.214 175.328 -1.414 0.000 1.211 128 H CA -0.815 54.428 56.048 -1.341 0.000 1.139 128 H CB 1.529 30.575 29.762 -1.194 0.000 1.838 128 H HN 0.477 nan 8.280 nan 0.000 0.550 129 V N 1.835 121.351 119.914 -0.664 0.000 2.547 129 V HA 0.364 4.484 4.120 0.000 0.000 0.299 129 V C 0.066 176.109 176.094 -0.085 0.000 1.040 129 V CA -0.810 61.312 62.300 -0.296 0.000 0.913 129 V CB 2.173 33.909 31.823 -0.144 0.000 0.992 129 V HN 0.449 nan 8.190 nan 0.000 0.449 130 V N 5.383 125.359 119.914 0.103 0.000 2.604 130 V HA 0.669 4.789 4.120 0.000 0.000 0.305 130 V C -0.506 175.638 176.094 0.084 0.000 1.043 130 V CA -0.603 61.758 62.300 0.102 0.000 0.888 130 V CB 1.984 33.904 31.823 0.161 0.000 0.995 130 V HN 0.955 nan 8.190 nan 0.000 0.429 131 R N 5.197 125.739 120.500 0.071 0.000 2.534 131 R HA 0.558 4.898 4.340 0.000 0.000 0.301 131 R C -1.741 174.644 176.300 0.142 0.000 0.961 131 R CA -0.418 55.732 56.100 0.083 0.000 0.871 131 R CB 2.377 32.686 30.300 0.016 0.000 1.170 131 R HN 0.686 nan 8.270 nan 0.000 0.446 132 F N 2.147 122.095 119.950 -0.004 0.000 2.539 132 F HA 0.448 4.975 4.527 0.000 0.000 0.318 132 F C -0.624 175.159 175.800 -0.029 0.000 1.135 132 F CA -0.346 57.642 58.000 -0.020 0.000 0.915 132 F CB 1.879 40.867 39.000 -0.020 0.000 1.176 132 F HN 0.518 nan 8.300 nan 0.000 0.440 133 T N 3.626 117.652 114.554 -0.880 0.000 2.912 133 T HA 0.581 4.932 4.350 0.000 0.000 0.288 133 T C -1.022 172.900 174.700 -1.296 0.000 1.030 133 T CA -0.977 60.628 62.100 -0.825 0.000 1.020 133 T CB 2.018 70.655 68.868 -0.386 0.000 1.056 133 T HN 0.904 nan 8.240 nan 0.000 0.480 134 R N 1.054 121.075 120.500 -0.798 0.000 2.561 134 R HA 0.601 4.941 4.340 0.000 0.000 0.297 134 R C -1.371 174.751 176.300 -0.297 0.000 0.969 134 R CA -0.527 55.216 56.100 -0.596 0.000 0.879 134 R CB 1.835 31.821 30.300 -0.522 0.000 1.178 134 R HN 0.724 nan 8.270 nan 0.000 0.445 135 S N 3.014 118.587 115.700 -0.211 0.000 2.707 135 S HA 0.540 5.011 4.470 0.000 0.000 0.312 135 S C 0.457 175.033 174.600 -0.040 0.000 1.116 135 S CA 0.521 58.660 58.200 -0.101 0.000 1.078 135 S CB 1.099 64.255 63.200 -0.074 0.000 0.997 135 S HN 1.042 nan 8.310 nan 0.000 0.477 136 G N 4.730 113.524 108.800 -0.011 0.000 2.629 136 G HA2 -0.320 3.640 3.960 0.000 0.000 0.313 136 G HA3 -0.320 3.640 3.960 0.000 0.000 0.313 136 G C 0.987 175.935 174.900 0.079 0.000 1.217 136 G CA 0.497 45.618 45.100 0.035 0.000 0.994 136 G HN 1.527 nan 8.290 nan 0.000 0.549 137 G N 0.511 109.377 108.800 0.111 0.000 2.744 137 G HA2 0.257 4.217 3.960 0.000 0.000 0.211 137 G HA3 0.257 4.217 3.960 0.000 0.000 0.211 137 G C 0.673 175.691 174.900 0.196 0.000 1.146 137 G CA 0.872 46.086 45.100 0.190 0.000 0.787 137 G HN 0.701 nan 8.290 nan 0.000 0.534 138 N N 0.948 119.689 118.700 0.068 0.000 2.424 138 N HA 0.566 5.306 4.740 0.000 0.000 0.257 138 N C -0.244 175.190 175.510 -0.127 0.000 1.250 138 N CA 0.292 53.293 53.050 -0.081 0.000 0.946 138 N CB 1.600 39.981 38.487 -0.177 0.000 1.175 138 N HN 0.216 nan 8.380 nan 0.000 0.477 139 A N -0.395 122.287 122.820 -0.230 0.000 2.594 139 A HA 0.688 5.008 4.320 0.000 0.000 0.295 139 A C -0.469 176.935 177.584 -0.300 0.000 1.071 139 A CA -0.680 51.187 52.037 -0.282 0.000 0.685 139 A CB 1.228 20.255 19.000 0.044 0.000 1.285 139 A HN 0.671 nan 8.150 nan 0.000 0.405 140 T N -1.212 113.119 114.554 -0.372 0.000 2.906 140 T HA 0.786 5.136 4.350 0.000 0.000 0.295 140 T C -1.142 173.488 174.700 -0.116 0.000 1.075 140 T CA -0.659 61.322 62.100 -0.198 0.000 1.005 140 T CB 1.481 70.254 68.868 -0.159 0.000 1.136 140 T HN 1.630 nan 8.240 nan 0.000 0.498 141 L N 0.874 122.104 121.223 0.012 0.000 2.526 141 L HA 0.646 4.986 4.340 0.000 0.000 0.263 141 L C -1.296 175.621 176.870 0.077 0.000 0.943 141 L CA -0.232 54.668 54.840 0.100 0.000 0.859 141 L CB 2.228 44.389 42.059 0.170 0.000 1.313 141 L HN 1.028 nan 8.230 nan 0.000 0.406 142 Q N 3.423 123.263 119.800 0.067 0.000 2.289 142 Q HA 0.702 5.043 4.340 0.000 0.000 0.270 142 Q C -2.093 173.911 176.000 0.006 0.000 1.038 142 Q CA -0.714 55.120 55.803 0.052 0.000 0.812 142 Q CB 2.567 31.321 28.738 0.026 0.000 1.300 142 Q HN 0.539 nan 8.270 nan 0.000 0.427 143 V N 4.772 124.661 119.914 -0.043 0.000 2.435 143 V HA 0.275 4.395 4.120 0.000 0.000 0.290 143 V C 0.122 175.895 176.094 -0.534 0.000 1.030 143 V CA -0.097 62.044 62.300 -0.263 0.000 0.881 143 V CB 1.415 33.025 31.823 -0.356 0.000 0.983 143 V HN 1.058 nan 8.190 nan 0.000 0.445 144 D N 3.484 123.602 120.400 -0.471 0.000 3.740 144 D HA -0.242 4.398 4.640 0.000 0.000 0.147 144 D C 1.002 177.144 176.300 -0.264 0.000 0.885 144 D CA 1.919 55.656 54.000 -0.438 0.000 1.051 144 D CB -0.736 39.641 40.800 -0.705 0.000 0.480 144 D HN 0.650 nan 8.370 nan 0.000 0.469 145 S N -0.104 115.465 115.700 -0.218 0.000 2.588 145 S HA 0.158 4.628 4.470 0.000 0.000 0.245 145 S C -0.212 174.507 174.600 0.198 0.000 1.021 145 S CA -0.640 57.563 58.200 0.005 0.000 1.006 145 S CB 0.120 63.353 63.200 0.054 0.000 0.830 145 S HN 0.209 nan 8.310 nan 0.000 0.468 146 W N 2.754 124.066 121.300 0.021 0.000 2.183 146 W HA 0.377 5.037 4.660 0.000 0.000 0.348 146 W C -2.632 173.898 176.519 0.018 0.000 1.257 146 W CA -3.264 54.092 57.345 0.018 0.000 1.324 146 W CB -1.223 28.246 29.460 0.015 0.000 1.144 146 W HN -0.013 nan 8.180 nan 0.000 0.622 147 P HA -0.041 nan 4.420 nan 0.000 0.264 147 P C -0.150 177.232 177.300 0.135 0.000 1.183 147 P CA 0.066 63.251 63.100 0.141 0.000 0.763 147 P CB 0.190 31.946 31.700 0.095 0.000 0.807 148 V N 5.141 125.112 119.914 0.094 0.000 2.673 148 V HA -0.043 4.077 4.120 0.000 0.000 0.303 148 V C 0.903 177.040 176.094 0.073 0.000 1.046 148 V CA 0.543 62.887 62.300 0.073 0.000 1.126 148 V CB -0.285 31.565 31.823 0.044 0.000 0.934 148 V HN 0.345 nan 8.190 nan 0.000 0.487 149 I N 4.636 125.248 120.570 0.070 0.000 2.336 149 I HA 0.388 4.558 4.170 0.000 0.000 0.292 149 I C 0.225 176.357 176.117 0.025 0.000 0.991 149 I CA -0.058 61.280 61.300 0.063 0.000 1.227 149 I CB 1.132 39.181 38.000 0.082 0.000 1.366 149 I HN 0.668 nan 8.210 nan 0.000 0.466 150 E N 5.400 125.613 120.200 0.021 0.000 2.195 150 E HA 0.614 4.964 4.350 0.000 0.000 0.271 150 E C -0.740 175.801 176.600 -0.097 0.000 0.923 150 E CA -1.070 55.291 56.400 -0.065 0.000 0.790 150 E CB 2.309 32.044 29.700 0.057 0.000 1.155 150 E HN 0.294 nan 8.360 nan 0.000 0.402 151 R N 2.392 122.717 120.500 -0.291 0.000 2.473 151 R HA 0.280 4.620 4.340 0.000 0.000 0.303 151 R C -1.984 174.073 176.300 -0.405 0.000 1.002 151 R CA -0.437 55.555 56.100 -0.181 0.000 0.884 151 R CB 0.447 30.720 30.300 -0.046 0.000 1.173 151 R HN 0.480 nan 8.270 nan 0.000 0.464 152 Y N 5.059 125.383 120.300 0.039 0.000 2.478 152 Y HA 0.410 4.960 4.550 0.000 0.000 0.329 152 Y C -1.785 174.129 175.900 0.024 0.000 0.967 152 Y CA -2.507 55.612 58.100 0.032 0.000 1.255 152 Y CB 1.189 39.661 38.460 0.021 0.000 1.103 152 Y HN 0.542 nan 8.280 nan 0.000 0.497 153 P HA 0.105 nan 4.420 nan 0.000 0.269 153 P C 0.475 177.816 177.300 0.067 0.000 1.209 153 P CA 0.028 63.163 63.100 0.058 0.000 0.776 153 P CB 1.203 32.916 31.700 0.022 0.000 0.876 154 A N 2.444 125.288 122.820 0.040 0.000 1.969 154 A HA 0.130 4.450 4.320 0.000 0.000 0.218 154 A C 1.270 178.870 177.584 0.027 0.000 1.169 154 A CA 1.608 53.665 52.037 0.034 0.000 0.635 154 A CB -1.056 17.956 19.000 0.020 0.000 0.810 154 A HN 0.635 nan 8.150 nan 0.000 0.445 155 G N -2.372 106.440 108.800 0.020 0.000 2.491 155 G HA2 0.485 4.445 3.960 0.000 0.000 0.327 155 G HA3 0.485 4.445 3.960 0.000 0.000 0.327 155 G C 0.154 175.067 174.900 0.023 0.000 1.189 155 G CA -0.171 44.938 45.100 0.016 0.000 0.956 155 G HN 0.725 nan 8.290 nan 0.000 0.491 156 R N 1.237 121.748 120.500 0.019 0.000 2.540 156 R HA 0.237 4.577 4.340 0.000 0.000 0.317 156 R C 0.314 176.626 176.300 0.020 0.000 1.233 156 R CA 0.132 56.245 56.100 0.021 0.000 1.003 156 R CB -0.915 29.395 30.300 0.016 0.000 1.034 156 R HN 0.577 nan 8.270 nan 0.000 0.483 157 Q N 1.651 121.467 119.800 0.027 0.000 2.230 157 Q HA 0.394 4.734 4.340 0.000 0.000 0.253 157 Q C 0.135 176.157 176.000 0.036 0.000 0.919 157 Q CA -0.691 55.128 55.803 0.026 0.000 0.908 157 Q CB 1.648 30.407 28.738 0.034 0.000 1.245 157 Q HN 0.623 nan 8.270 nan 0.000 0.437 158 L N 0.960 122.202 121.223 0.033 0.000 2.479 158 L HA 0.016 4.356 4.340 0.000 0.000 0.270 158 L C 1.547 178.451 176.870 0.058 0.000 1.236 158 L CA 0.554 55.419 54.840 0.040 0.000 0.823 158 L CB 0.251 42.332 42.059 0.037 0.000 1.098 158 L HN 0.843 nan 8.230 nan 0.000 0.500 159 T N -2.600 111.988 114.554 0.056 0.000 3.043 159 T HA 0.383 4.733 4.350 0.000 0.000 0.272 159 T C 0.213 174.955 174.700 0.070 0.000 0.990 159 T CA -0.214 61.922 62.100 0.061 0.000 0.897 159 T CB -0.008 68.887 68.868 0.045 0.000 1.111 159 T HN 0.229 nan 8.240 nan 0.000 0.529 160 I N 2.198 122.816 120.570 0.081 0.000 2.404 160 I HA 0.444 4.614 4.170 0.000 0.000 0.293 160 I C -0.849 175.380 176.117 0.185 0.000 0.992 160 I CA -1.339 60.024 61.300 0.105 0.000 1.149 160 I CB 1.800 39.840 38.000 0.067 0.000 1.315 160 I HN 0.052 nan 8.210 nan 0.000 0.446 161 F N 6.654 126.609 119.950 0.010 0.000 2.439 161 F HA 0.335 4.862 4.527 0.000 0.000 0.356 161 F C 0.067 175.862 175.800 -0.010 0.000 1.161 161 F CA -1.122 56.888 58.000 0.017 0.000 1.151 161 F CB -0.548 38.468 39.000 0.027 0.000 1.222 161 F HN 0.444 nan 8.300 nan 0.000 0.558 162 N N 2.483 121.370 118.700 0.311 0.000 2.530 162 N HA 0.154 4.894 4.740 0.000 0.000 0.277 162 N C 0.281 175.758 175.510 -0.054 0.000 1.168 162 N CA -0.024 53.068 53.050 0.070 0.000 0.979 162 N CB 0.920 39.451 38.487 0.072 0.000 1.141 162 N HN 0.525 nan 8.380 nan 0.000 0.459 163 S N 0.140 115.749 115.700 -0.152 0.000 3.524 163 S HA -0.238 4.232 4.470 0.000 0.000 0.377 163 S C -0.537 173.909 174.600 -0.257 0.000 0.949 163 S CA 0.170 58.262 58.200 -0.180 0.000 1.264 163 S CB -1.301 61.855 63.200 -0.073 0.000 0.918 163 S HN 0.542 nan 8.310 nan 0.000 0.517 164 Q N 0.682 120.169 119.800 -0.522 0.000 2.255 164 Q HA 0.403 4.743 4.340 0.000 0.000 0.280 164 Q C 1.136 176.901 176.000 -0.392 0.000 1.068 164 Q CA 0.594 56.014 55.803 -0.637 0.000 0.911 164 Q CB 0.790 28.871 28.738 -1.095 0.000 1.157 164 Q HN 0.613 nan 8.270 nan 0.000 0.380 165 A N 2.730 125.592 122.820 0.071 0.000 2.026 165 A HA 0.149 4.469 4.320 0.000 0.000 0.201 165 A C 0.533 178.402 177.584 0.475 0.000 1.318 165 A CA 0.819 53.021 52.037 0.274 0.000 0.857 165 A CB 0.685 19.764 19.000 0.133 0.000 0.939 165 A HN 0.690 nan 8.150 nan 0.000 0.476 166 T N -1.784 113.018 114.554 0.414 0.000 2.933 166 T HA 0.697 5.047 4.350 0.000 0.000 0.305 166 T C -0.965 173.862 174.700 0.213 0.000 1.092 166 T CA -0.391 61.848 62.100 0.233 0.000 1.008 166 T CB 1.341 70.275 68.868 0.110 0.000 1.102 166 T HN 0.159 nan 8.240 nan 0.000 0.469 167 I N 2.657 123.262 120.570 0.057 0.000 2.362 167 I HA 0.485 4.656 4.170 0.000 0.000 0.289 167 I C -0.682 175.419 176.117 -0.026 0.000 0.994 167 I CA -0.967 60.315 61.300 -0.030 0.000 1.158 167 I CB 1.433 39.341 38.000 -0.154 0.000 1.315 167 I HN 0.556 nan 8.210 nan 0.000 0.451 168 I N 7.346 127.899 120.570 -0.028 0.000 2.406 168 I HA 0.446 4.616 4.170 0.000 0.000 0.290 168 I C -0.555 175.531 176.117 -0.052 0.000 0.999 168 I CA -0.375 60.911 61.300 -0.024 0.000 1.124 168 I CB 1.825 39.822 38.000 -0.006 0.000 1.289 168 I HN 0.404 nan 8.210 nan 0.000 0.441 169 I N 5.380 125.924 120.570 -0.043 0.000 2.406 169 I HA 0.602 4.772 4.170 0.000 0.000 0.290 169 I C 0.805 176.880 176.117 -0.070 0.000 0.999 169 I CA -0.044 61.203 61.300 -0.089 0.000 1.124 169 I CB 1.775 39.749 38.000 -0.044 0.000 1.289 169 I HN 0.841 nan 8.210 nan 0.000 0.441 170 G N 3.429 112.077 108.800 -0.254 0.000 2.428 170 G HA2 -0.106 3.854 3.960 0.000 0.000 0.199 170 G HA3 -0.106 3.854 3.960 0.000 0.000 0.199 170 G C 1.041 175.912 174.900 -0.050 0.000 1.005 170 G CA -0.163 44.798 45.100 -0.231 0.000 0.671 170 G HN 1.436 nan 8.290 nan 0.000 0.485 171 G N 0.451 109.230 108.800 -0.034 0.000 2.189 171 G HA2 -0.388 3.572 3.960 0.000 0.000 0.267 171 G HA3 -0.388 3.572 3.960 0.000 0.000 0.267 171 G C 1.159 176.074 174.900 0.024 0.000 0.975 171 G CA 1.793 46.891 45.100 -0.004 0.000 0.644 171 G HN 1.097 nan 8.290 nan 0.000 0.537 172 K N 0.501 120.930 120.400 0.048 0.000 2.009 172 K HA -0.148 4.172 4.320 0.000 0.000 0.210 172 K C 2.186 178.802 176.600 0.027 0.000 1.049 172 K CA 1.988 58.305 56.287 0.051 0.000 0.929 172 K CB -0.244 32.300 32.500 0.074 0.000 0.714 172 K HN 0.498 nan 8.250 nan 0.000 0.440 173 E N 0.552 120.765 120.200 0.021 0.000 2.086 173 E HA -0.265 4.085 4.350 0.000 0.000 0.200 173 E C 1.715 178.313 176.600 -0.004 0.000 1.012 173 E CA 1.947 58.351 56.400 0.007 0.000 0.812 173 E CB 0.018 29.721 29.700 0.005 0.000 0.743 173 E HN 0.307 nan 8.360 nan 0.000 0.453 174 Q N -1.032 118.762 119.800 -0.010 0.000 2.515 174 Q HA 0.139 4.479 4.340 0.000 0.000 0.212 174 Q C 1.108 177.095 176.000 -0.021 0.000 0.970 174 Q CA 0.827 56.615 55.803 -0.025 0.000 0.941 174 Q CB 0.433 29.152 28.738 -0.032 0.000 0.998 174 Q HN 0.510 nan 8.270 nan 0.000 0.518 175 G N -0.103 108.693 108.800 -0.007 0.000 2.176 175 G HA2 -0.310 3.650 3.960 0.000 0.000 0.253 175 G HA3 -0.310 3.650 3.960 0.000 0.000 0.253 175 G C 0.077 174.978 174.900 0.002 0.000 0.979 175 G CA 0.021 45.119 45.100 -0.004 0.000 0.641 175 G HN 0.395 nan 8.290 nan 0.000 0.530 176 Q N 0.739 120.545 119.800 0.010 0.000 3.122 176 Q HA 0.253 4.593 4.340 0.000 0.000 0.282 176 Q C -2.724 173.301 176.000 0.042 0.000 0.947 176 Q CA -1.730 54.085 55.803 0.020 0.000 0.812 176 Q CB 2.467 31.213 28.738 0.015 0.000 1.333 176 Q HN 0.371 nan 8.270 nan 0.000 0.430 177 P HA -0.045 nan 4.420 nan 0.000 0.268 177 P C -0.654 176.699 177.300 0.088 0.000 1.205 177 P CA -0.062 63.081 63.100 0.072 0.000 0.771 177 P CB 0.549 32.289 31.700 0.066 0.000 0.858 178 F N 2.943 122.850 119.950 -0.072 0.000 2.396 178 F HA 0.261 4.789 4.527 0.000 0.000 0.343 178 F C 0.301 176.103 175.800 0.003 0.000 1.104 178 F CA 0.139 58.071 58.000 -0.113 0.000 1.161 178 F CB 1.015 39.813 39.000 -0.336 0.000 1.146 178 F HN 0.257 nan 8.300 nan 0.000 0.522 179 Q N 4.236 123.532 119.800 -0.840 0.000 2.321 179 Q HA 0.600 4.940 4.340 0.000 0.000 0.270 179 Q C -0.184 175.329 176.000 -0.812 0.000 1.032 179 Q CA -0.400 55.095 55.803 -0.513 0.000 0.784 179 Q CB 1.982 30.575 28.738 -0.242 0.000 1.264 179 Q HN 1.091 nan 8.270 nan 0.000 0.448 180 G N 1.986 110.611 108.800 -0.293 0.000 2.250 180 G HA2 -0.110 3.850 3.960 0.000 0.000 0.252 180 G HA3 -0.110 3.850 3.960 0.000 0.000 0.252 180 G C -1.481 173.654 174.900 0.391 0.000 1.325 180 G CA -0.858 44.225 45.100 -0.029 0.000 1.091 180 G HN 0.460 nan 8.290 nan 0.000 0.476 181 Q N -0.387 119.720 119.800 0.512 0.000 2.342 181 Q HA 0.754 5.094 4.340 0.000 0.000 0.267 181 Q C -0.785 175.522 176.000 0.512 0.000 1.038 181 Q CA -0.660 55.386 55.803 0.404 0.000 0.832 181 Q CB 2.456 31.137 28.738 -0.095 0.000 1.323 181 Q HN 0.508 nan 8.270 nan 0.000 0.448 182 L N 1.040 122.518 121.223 0.425 0.000 2.370 182 L HA 0.743 5.083 4.340 0.000 0.000 0.266 182 L C -0.523 176.556 176.870 0.348 0.000 1.002 182 L CA -0.681 54.373 54.840 0.355 0.000 0.818 182 L CB 2.205 44.385 42.059 0.201 0.000 1.325 182 L HN 0.774 nan 8.230 nan 0.000 0.418 183 S N -0.762 115.168 115.700 0.382 0.000 2.567 183 S HA 0.643 5.113 4.470 0.000 0.000 0.270 183 S C 0.098 174.872 174.600 0.291 0.000 1.152 183 S CA -0.138 58.267 58.200 0.342 0.000 0.835 183 S CB 1.632 65.087 63.200 0.425 0.000 1.115 183 S HN 1.281 nan 8.310 nan 0.000 0.459 184 G N 0.296 109.231 108.800 0.225 0.000 2.323 184 G HA2 -0.188 3.772 3.960 0.000 0.000 0.292 184 G HA3 -0.188 3.772 3.960 0.000 0.000 0.292 184 G C -0.215 174.803 174.900 0.197 0.000 1.040 184 G CA 0.374 45.589 45.100 0.191 0.000 0.942 184 G HN 1.565 nan 8.290 nan 0.000 0.506 185 L N 0.459 121.791 121.223 0.182 0.000 2.360 185 L HA 0.700 5.040 4.340 0.000 0.000 0.276 185 L C -0.197 176.791 176.870 0.197 0.000 1.121 185 L CA -1.237 53.705 54.840 0.170 0.000 0.845 185 L CB 0.449 42.575 42.059 0.112 0.000 1.143 185 L HN 0.277 nan 8.230 nan 0.000 0.452 186 Y N 5.889 126.245 120.300 0.093 0.000 2.326 186 Y HA 0.441 4.991 4.550 0.000 0.000 0.329 186 Y C -1.827 174.163 175.900 0.150 0.000 0.973 186 Y CA -0.874 57.277 58.100 0.086 0.000 1.162 186 Y CB 1.120 39.616 38.460 0.060 0.000 1.147 186 Y HN 0.665 nan 8.280 nan 0.000 0.456 187 Y N 7.051 127.200 120.300 -0.250 0.000 2.327 187 Y HA 0.344 4.894 4.550 0.000 0.000 0.325 187 Y C -0.286 175.453 175.900 -0.268 0.000 0.999 187 Y CA -1.374 56.662 58.100 -0.105 0.000 1.195 187 Y CB 0.559 39.007 38.460 -0.020 0.000 1.132 187 Y HN 0.824 nan 8.280 nan 0.000 0.455 188 N N 4.642 122.923 118.700 -0.699 0.000 2.698 188 N HA -0.227 4.513 4.740 0.000 0.000 0.258 188 N C 1.015 176.259 175.510 -0.443 0.000 0.978 188 N CA 1.894 54.633 53.050 -0.518 0.000 0.777 188 N CB -0.997 37.115 38.487 -0.625 0.000 0.907 188 N HN 1.329 nan 8.380 nan 0.000 0.543 189 G N -1.807 106.540 108.800 -0.754 0.000 2.308 189 G HA2 -0.296 3.665 3.960 0.000 0.000 0.221 189 G HA3 -0.296 3.665 3.960 0.000 0.000 0.221 189 G C 0.033 174.640 174.900 -0.488 0.000 1.032 189 G CA 0.129 44.947 45.100 -0.470 0.000 0.623 189 G HN 0.369 nan 8.290 nan 0.000 0.506 190 L N 1.888 122.827 121.223 -0.474 0.000 2.283 190 L HA 0.331 4.671 4.340 0.000 0.000 0.287 190 L C 0.451 177.133 176.870 -0.312 0.000 1.073 190 L CA -0.294 54.341 54.840 -0.342 0.000 0.822 190 L CB 0.939 42.796 42.059 -0.336 0.000 1.186 190 L HN 0.088 nan 8.230 nan 0.000 0.436 191 K N 3.462 123.744 120.400 -0.196 0.000 2.111 191 K HA 0.102 4.422 4.320 0.000 0.000 0.249 191 K C 1.063 177.619 176.600 -0.074 0.000 1.157 191 K CA -0.276 55.968 56.287 -0.071 0.000 1.048 191 K CB 0.813 33.320 32.500 0.011 0.000 1.498 191 K HN 0.482 nan 8.250 nan 0.000 0.344 192 V N 2.165 122.018 119.914 -0.102 0.000 2.392 192 V HA -0.274 3.846 4.120 0.000 0.000 0.249 192 V C 2.053 178.127 176.094 -0.033 0.000 1.059 192 V CA 1.628 63.846 62.300 -0.137 0.000 1.051 192 V CB -0.457 31.265 31.823 -0.170 0.000 0.658 192 V HN 0.666 nan 8.190 nan 0.000 0.455 193 L N -0.323 120.931 121.223 0.051 0.000 2.109 193 L HA -0.124 4.216 4.340 0.000 0.000 0.207 193 L C 2.364 179.350 176.870 0.193 0.000 1.086 193 L CA 1.486 56.425 54.840 0.165 0.000 0.760 193 L CB -0.762 41.458 42.059 0.267 0.000 0.910 193 L HN 0.347 nan 8.230 nan 0.000 0.437 194 N N 0.156 118.922 118.700 0.111 0.000 2.060 194 N HA -0.231 4.509 4.740 0.000 0.000 0.195 194 N C 1.891 177.439 175.510 0.064 0.000 1.028 194 N CA 1.737 54.833 53.050 0.077 0.000 0.861 194 N CB -0.158 38.353 38.487 0.041 0.000 1.029 194 N HN 0.235 nan 8.380 nan 0.000 0.428 195 M N -0.488 119.129 119.600 0.029 0.000 2.132 195 M HA -0.065 4.415 4.480 0.000 0.000 0.263 195 M C 2.224 178.555 176.300 0.052 0.000 1.065 195 M CA 1.335 56.645 55.300 0.017 0.000 1.122 195 M CB -0.274 32.302 32.600 -0.040 0.000 1.365 195 M HN 0.222 nan 8.290 nan 0.000 0.411 196 A N 0.712 123.571 122.820 0.066 0.000 1.883 196 A HA -0.106 4.214 4.320 0.000 0.000 0.217 196 A C 2.365 180.043 177.584 0.157 0.000 1.186 196 A CA 2.057 54.142 52.037 0.079 0.000 0.624 196 A CB -1.053 17.933 19.000 -0.023 0.000 0.822 196 A HN 0.507 nan 8.150 nan 0.000 0.444 197 A N -0.420 122.533 122.820 0.222 0.000 2.070 197 A HA -0.110 4.210 4.320 0.000 0.000 0.220 197 A C 1.504 179.132 177.584 0.074 0.000 1.159 197 A CA 1.425 53.551 52.037 0.148 0.000 0.656 197 A CB -0.388 18.660 19.000 0.079 0.000 0.800 197 A HN 0.665 nan 8.150 nan 0.000 0.453 198 E N 0.285 120.523 120.200 0.064 0.000 2.423 198 E HA 0.075 4.425 4.350 0.000 0.000 0.198 198 E C -0.590 176.031 176.600 0.035 0.000 1.038 198 E CA -0.512 55.911 56.400 0.039 0.000 1.011 198 E CB -0.039 29.679 29.700 0.031 0.000 1.118 198 E HN 0.463 nan 8.360 nan 0.000 0.451 199 N N 2.487 121.212 118.700 0.042 0.000 2.707 199 N HA -0.216 4.524 4.740 0.000 0.000 0.253 199 N C -0.620 174.905 175.510 0.025 0.000 0.998 199 N CA 1.065 54.134 53.050 0.030 0.000 0.751 199 N CB -1.236 37.264 38.487 0.021 0.000 0.920 199 N HN 0.468 nan 8.380 nan 0.000 0.539 200 D N -0.722 119.699 120.400 0.035 0.000 2.533 200 D HA 0.197 4.838 4.640 0.000 0.000 0.236 200 D C 1.342 177.655 176.300 0.020 0.000 1.137 200 D CA 0.639 54.662 54.000 0.039 0.000 0.867 200 D CB 0.578 41.421 40.800 0.071 0.000 1.170 200 D HN 0.349 nan 8.370 nan 0.000 0.474 201 A N 4.174 126.999 122.820 0.008 0.000 2.032 201 A HA -0.225 4.095 4.320 0.000 0.000 0.221 201 A C 1.542 179.096 177.584 -0.050 0.000 1.165 201 A CA 1.311 53.339 52.037 -0.015 0.000 0.645 201 A CB -0.209 18.782 19.000 -0.015 0.000 0.807 201 A HN 0.666 nan 8.150 nan 0.000 0.453 202 N N -0.508 118.149 118.700 -0.073 0.000 2.251 202 N HA 0.275 5.016 4.740 0.000 0.000 0.217 202 N C -0.476 174.910 175.510 -0.207 0.000 1.124 202 N CA 0.155 53.079 53.050 -0.211 0.000 0.843 202 N CB 0.386 38.623 38.487 -0.416 0.000 1.024 202 N HN 0.417 nan 8.380 nan 0.000 0.501 203 I N 0.665 121.198 120.570 -0.061 0.000 2.441 203 I HA 0.530 4.700 4.170 0.000 0.000 0.295 203 I C -0.358 175.736 176.117 -0.038 0.000 0.994 203 I CA -0.917 60.369 61.300 -0.023 0.000 1.144 203 I CB 1.858 39.877 38.000 0.031 0.000 1.314 203 I HN -0.133 nan 8.210 nan 0.000 0.445 204 A N 7.589 130.383 122.820 -0.043 0.000 2.356 204 A HA 0.842 5.162 4.320 0.000 0.000 0.310 204 A C -0.876 176.685 177.584 -0.039 0.000 1.075 204 A CA -0.464 51.551 52.037 -0.037 0.000 0.746 204 A CB 1.209 20.187 19.000 -0.037 0.000 1.221 204 A HN 0.639 nan 8.150 nan 0.000 0.443 205 I N 1.950 122.497 120.570 -0.038 0.000 2.474 205 I HA 0.628 4.799 4.170 0.000 0.000 0.294 205 I C -0.756 175.343 176.117 -0.029 0.000 1.005 205 I CA -0.950 60.319 61.300 -0.052 0.000 1.113 205 I CB 2.097 40.054 38.000 -0.071 0.000 1.289 205 I HN 0.338 nan 8.210 nan 0.000 0.436 206 V N 4.188 124.090 119.914 -0.020 0.000 2.888 206 V HA 0.856 4.976 4.120 0.000 0.000 0.309 206 V C 0.394 176.491 176.094 0.004 0.000 1.114 206 V CA 0.155 62.452 62.300 -0.004 0.000 0.940 206 V CB 1.685 33.511 31.823 0.005 0.000 1.021 206 V HN 1.106 nan 8.190 nan 0.000 0.426 207 G N 3.929 112.732 108.800 0.005 0.000 2.593 207 G HA2 -0.239 3.721 3.960 0.000 0.000 0.237 207 G HA3 -0.239 3.721 3.960 0.000 0.000 0.237 207 G C 0.048 174.947 174.900 -0.001 0.000 1.312 207 G CA 0.266 45.374 45.100 0.014 0.000 0.896 207 G HN 0.907 nan 8.290 nan 0.000 0.574 208 N N 0.631 119.339 118.700 0.014 0.000 3.178 208 N HA 0.382 5.122 4.740 0.000 0.000 0.300 208 N C -0.229 175.245 175.510 -0.060 0.000 1.242 208 N CA 0.322 53.371 53.050 -0.002 0.000 1.192 208 N CB -0.334 38.169 38.487 0.026 0.000 1.463 208 N HN 0.671 nan 8.380 nan 0.000 0.539 209 V N 2.312 122.146 119.914 -0.132 0.000 2.487 209 V HA 0.526 4.646 4.120 0.000 0.000 0.298 209 V C 0.086 176.108 176.094 -0.120 0.000 1.028 209 V CA -0.832 61.275 62.300 -0.322 0.000 0.860 209 V CB 1.876 33.434 31.823 -0.442 0.000 0.991 209 V HN 0.245 nan 8.190 nan 0.000 0.427 210 R N 3.213 123.671 120.500 -0.070 0.000 2.538 210 R HA 0.530 4.870 4.340 0.000 0.000 0.292 210 R C -1.306 174.956 176.300 -0.064 0.000 1.008 210 R CA -0.956 55.134 56.100 -0.016 0.000 0.896 210 R CB 2.417 32.690 30.300 -0.044 0.000 1.187 210 R HN 0.588 nan 8.270 nan 0.000 0.440 211 L N 3.384 124.511 121.223 -0.160 0.000 2.416 211 L HA 0.184 4.524 4.340 0.000 0.000 0.272 211 L C -0.597 176.090 176.870 -0.304 0.000 1.161 211 L CA 0.159 54.690 54.840 -0.515 0.000 0.845 211 L CB 1.170 42.987 42.059 -0.402 0.000 1.119 211 L HN 0.323 nan 8.230 nan 0.000 0.464 212 V N 6.233 125.953 119.914 -0.323 0.000 2.498 212 V HA 0.511 4.631 4.120 0.000 0.000 0.279 212 V C 1.126 177.126 176.094 -0.156 0.000 1.048 212 V CA 0.000 62.191 62.300 -0.182 0.000 0.967 212 V CB 0.544 32.280 31.823 -0.146 0.000 0.988 212 V HN 1.013 nan 8.190 nan 0.000 0.473 213 G N 3.782 112.519 108.800 -0.105 0.000 2.525 213 G HA2 0.246 4.207 3.960 0.000 0.000 0.276 213 G HA3 0.246 4.207 3.960 0.000 0.000 0.276 213 G C -0.107 174.753 174.900 -0.067 0.000 1.388 213 G CA -0.445 44.606 45.100 -0.082 0.000 1.050 213 G HN 0.675 nan 8.290 nan 0.000 0.520 214 E N -1.260 118.910 120.200 -0.050 0.000 2.283 214 E HA 0.328 4.678 4.350 0.000 0.000 0.267 214 E C 0.317 176.898 176.600 -0.033 0.000 1.045 214 E CA -0.574 55.802 56.400 -0.039 0.000 0.884 214 E CB 1.943 31.624 29.700 -0.032 0.000 1.106 214 E HN 0.368 nan 8.360 nan 0.000 0.408 215 V N 0.883 120.780 119.914 -0.029 0.000 2.811 215 V HA 0.230 4.350 4.120 0.000 0.000 0.302 215 V C -1.650 174.431 176.094 -0.021 0.000 1.063 215 V CA -1.281 61.004 62.300 -0.024 0.000 1.088 215 V CB -0.052 31.757 31.823 -0.023 0.000 0.982 215 V HN 0.616 nan 8.190 nan 0.000 0.485 216 P HA 0.000 nan 4.420 nan 0.000 0.216 216 P CA 0.000 63.091 63.100 -0.016 0.000 0.800 216 P CB 0.000 31.692 31.700 -0.014 0.000 0.726