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 3et9_1_F DATA FIRST_RESID 0 DATA SEQUENCE KDIVLIQSTS SLSASLGDRV TIScRASQDI RNYLNWYQQK PDGTVKLLIY DATA SEQUENCE YTSRLLPGVP SRFSGSGSGT DYSLTISNLE QEDIGTYFcQ QGNTLPWTFG DATA SEQUENCE GGTKLEIRRG XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXQLQQSGP ELVKPGASVK IScKDSGYAF SSSWMNWVKQ RPGQGPEWIG DATA SEQUENCE RIPGDGDTNY NGKFKGKATL TADKSSSTAY MQLTSVDSAV YFcARSGLLR DATA SEQUENCE MDYWGQGTSV TVSS 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 0 K HA 0.000 nan 4.320 nan 0.000 0.191 0 K C 0.000 176.625 176.600 0.041 0.000 0.988 0 K CA 0.000 56.309 56.287 0.037 0.000 0.838 0 K CB 0.000 32.523 32.500 0.038 0.000 1.064 1 D N 0.907 121.338 120.400 0.052 0.000 2.329 1 D HA 0.389 5.027 4.640 -0.002 0.000 0.246 1 D C 0.483 176.820 176.300 0.061 0.000 1.111 1 D CA -0.396 53.639 54.000 0.059 0.000 0.941 1 D CB 0.828 41.677 40.800 0.082 0.000 1.169 1 D HN 0.564 nan 8.370 nan 0.000 0.441 2 I N 1.073 121.679 120.570 0.059 0.000 2.598 2 I HA -0.044 4.124 4.170 -0.002 0.000 0.284 2 I C 0.166 176.324 176.117 0.069 0.000 1.140 2 I CA -0.126 61.210 61.300 0.059 0.000 1.420 2 I CB 0.376 38.408 38.000 0.053 0.000 1.387 2 I HN -0.120 nan 8.210 nan 0.000 0.553 3 V N 7.977 127.932 119.914 0.068 0.000 2.465 3 V HA 0.311 4.429 4.120 -0.002 0.000 0.279 3 V C 0.269 176.407 176.094 0.073 0.000 1.045 3 V CA -0.526 61.821 62.300 0.078 0.000 0.938 3 V CB 1.342 33.209 31.823 0.074 0.000 0.986 3 V HN 0.451 nan 8.190 nan 0.000 0.467 4 L N 6.021 127.294 121.223 0.084 0.000 2.307 4 L HA 0.617 4.956 4.340 -0.002 0.000 0.284 4 L C -0.869 176.057 176.870 0.093 0.000 1.023 4 L CA -0.504 54.379 54.840 0.071 0.000 0.810 4 L CB 1.705 43.791 42.059 0.045 0.000 1.231 4 L HN 0.479 nan 8.230 nan 0.000 0.423 5 I N 2.618 123.240 120.570 0.087 0.000 2.509 5 I HA 0.313 4.482 4.170 -0.002 0.000 0.293 5 I C -0.274 175.905 176.117 0.104 0.000 1.020 5 I CA -0.185 61.171 61.300 0.094 0.000 1.088 5 I CB 1.950 39.998 38.000 0.081 0.000 1.267 5 I HN 0.503 nan 8.210 nan 0.000 0.430 6 Q N 3.546 123.413 119.800 0.112 0.000 2.674 6 Q HA 0.312 4.650 4.340 -0.002 0.000 0.249 6 Q C 0.598 176.655 176.000 0.095 0.000 1.011 6 Q CA -0.207 55.670 55.803 0.125 0.000 0.734 6 Q CB 1.406 30.230 28.738 0.144 0.000 1.201 6 Q HN 0.769 nan 8.270 nan 0.000 0.498 7 S N 0.227 115.976 115.700 0.083 0.000 2.413 7 S HA -0.120 4.349 4.470 -0.002 0.000 0.237 7 S C 0.860 175.492 174.600 0.053 0.000 1.044 7 S CA 1.254 59.492 58.200 0.062 0.000 1.024 7 S CB 0.085 63.317 63.200 0.053 0.000 0.829 7 S HN 0.454 nan 8.310 nan 0.000 0.475 8 T N 1.442 116.028 114.554 0.054 0.000 2.743 8 T HA 0.335 4.684 4.350 -0.002 0.000 0.292 8 T C 0.980 175.705 174.700 0.042 0.000 0.972 8 T CA -0.273 61.851 62.100 0.040 0.000 0.967 8 T CB 1.466 70.350 68.868 0.028 0.000 0.926 8 T HN 0.297 nan 8.240 nan 0.000 0.459 9 S N 1.885 117.606 115.700 0.036 0.000 2.535 9 S HA 0.276 4.744 4.470 -0.002 0.000 0.214 9 S C 0.731 175.342 174.600 0.019 0.000 0.980 9 S CA -0.370 57.847 58.200 0.030 0.000 0.907 9 S CB 0.337 63.561 63.200 0.040 0.000 0.790 9 S HN 0.457 nan 8.310 nan 0.000 0.510 10 S N 0.320 116.032 115.700 0.020 0.000 2.603 10 S HA 0.688 5.156 4.470 -0.002 0.000 0.274 10 S C -1.616 172.993 174.600 0.014 0.000 1.168 10 S CA -0.739 57.472 58.200 0.018 0.000 0.963 10 S CB 1.351 64.563 63.200 0.020 0.000 1.078 10 S HN 0.697 nan 8.310 nan 0.000 0.477 11 L N 4.184 125.415 121.223 0.013 0.000 2.482 11 L HA 0.885 5.224 4.340 -0.002 0.000 0.263 11 L C -0.807 176.065 176.870 0.004 0.000 0.957 11 L CA 0.003 54.845 54.840 0.003 0.000 0.836 11 L CB 2.156 44.209 42.059 -0.010 0.000 1.324 11 L HN 0.682 nan 8.230 nan 0.000 0.406 12 S N 3.245 118.945 115.700 -0.001 0.000 2.607 12 S HA 1.068 5.537 4.470 -0.002 0.000 0.303 12 S C -0.437 174.156 174.600 -0.013 0.000 1.086 12 S CA -0.018 58.181 58.200 -0.001 0.000 0.995 12 S CB 1.952 65.154 63.200 0.003 0.000 1.084 12 S HN 1.642 nan 8.310 nan 0.000 0.507 13 A N 1.041 123.852 122.820 -0.015 0.000 2.536 13 A HA 0.824 5.143 4.320 -0.002 0.000 0.293 13 A C -0.625 176.945 177.584 -0.022 0.000 1.119 13 A CA -0.880 51.142 52.037 -0.025 0.000 0.654 13 A CB 0.670 19.645 19.000 -0.041 0.000 1.291 13 A HN 0.924 nan 8.150 nan 0.000 0.439 14 S N -0.268 115.415 115.700 -0.028 0.000 2.687 14 S HA 0.645 5.114 4.470 -0.002 0.000 0.283 14 S C 0.041 174.622 174.600 -0.032 0.000 1.170 14 S CA -0.628 57.557 58.200 -0.025 0.000 1.008 14 S CB 0.763 63.949 63.200 -0.024 0.000 1.026 14 S HN 0.568 nan 8.310 nan 0.000 0.541 15 L N 1.527 122.734 121.223 -0.027 0.000 2.483 15 L HA 0.302 4.641 4.340 -0.002 0.000 0.276 15 L C 1.649 178.494 176.870 -0.042 0.000 1.213 15 L CA 0.686 55.507 54.840 -0.032 0.000 0.843 15 L CB -0.381 41.664 42.059 -0.023 0.000 1.107 15 L HN 1.087 nan 8.230 nan 0.000 0.487 16 G N 1.269 110.036 108.800 -0.056 0.000 2.267 16 G HA2 -0.269 3.690 3.960 -0.002 0.000 0.257 16 G HA3 -0.269 3.690 3.960 -0.002 0.000 0.257 16 G C 0.198 175.053 174.900 -0.074 0.000 0.998 16 G CA 0.109 45.171 45.100 -0.063 0.000 0.620 16 G HN 0.646 nan 8.290 nan 0.000 0.529 17 D N 0.306 120.663 120.400 -0.072 0.000 2.419 17 D HA 0.394 5.033 4.640 -0.002 0.000 0.236 17 D C 0.944 177.181 176.300 -0.106 0.000 1.165 17 D CA 0.064 54.017 54.000 -0.078 0.000 0.882 17 D CB 0.372 41.130 40.800 -0.070 0.000 1.201 17 D HN 0.457 nan 8.370 nan 0.000 0.443 18 R N 1.115 121.553 120.500 -0.103 0.000 2.254 18 R HA 0.428 4.767 4.340 -0.002 0.000 0.318 18 R C -1.347 174.873 176.300 -0.135 0.000 1.031 18 R CA -0.512 55.512 56.100 -0.126 0.000 0.905 18 R CB 0.504 30.740 30.300 -0.107 0.000 1.050 18 R HN 0.146 nan 8.270 nan 0.000 0.456 19 V N 3.892 123.700 119.914 -0.177 0.000 2.448 19 V HA 0.391 4.509 4.120 -0.002 0.000 0.295 19 V C -0.478 175.484 176.094 -0.219 0.000 1.025 19 V CA -0.532 61.655 62.300 -0.188 0.000 0.859 19 V CB 2.123 33.815 31.823 -0.218 0.000 0.988 19 V HN 0.833 nan 8.190 nan 0.000 0.431 20 T N 6.265 120.710 114.554 -0.182 0.000 2.881 20 T HA 0.632 4.981 4.350 -0.002 0.000 0.291 20 T C -0.533 174.071 174.700 -0.160 0.000 0.990 20 T CA -0.180 61.808 62.100 -0.186 0.000 0.976 20 T CB 1.010 69.799 68.868 -0.133 0.000 0.970 20 T HN 0.380 nan 8.240 nan 0.000 0.438 21 I N 3.078 123.520 120.570 -0.212 0.000 2.404 21 I HA 0.456 4.625 4.170 -0.002 0.000 0.293 21 I C 0.548 176.676 176.117 0.019 0.000 0.992 21 I CA -0.810 60.420 61.300 -0.117 0.000 1.149 21 I CB 1.869 39.759 38.000 -0.184 0.000 1.315 21 I HN 0.612 nan 8.210 nan 0.000 0.446 22 S N 5.078 120.853 115.700 0.125 0.000 2.489 22 S HA 0.560 5.029 4.470 -0.002 0.000 0.291 22 S C -0.671 174.120 174.600 0.318 0.000 1.151 22 S CA -0.659 57.666 58.200 0.209 0.000 1.082 22 S CB 1.679 64.946 63.200 0.111 0.000 1.019 22 S HN 0.749 nan 8.310 nan 0.000 0.492 23 c N 4.336 123.159 118.600 0.370 0.000 2.498 23 c HA 0.805 5.374 4.570 -0.002 0.000 0.316 23 c C -0.482 173.735 174.090 0.211 0.000 1.209 23 c CA -0.545 55.931 56.329 0.245 0.000 1.518 23 c CB 1.005 43.550 42.510 0.059 0.000 2.147 23 c HN 1.116 nan 8.230 nan 0.000 0.483 24 R N 4.191 124.778 120.500 0.145 0.000 2.628 24 R HA 0.752 5.091 4.340 -0.002 0.000 0.288 24 R C -1.083 175.284 176.300 0.113 0.000 0.980 24 R CA -0.159 56.020 56.100 0.132 0.000 0.891 24 R CB 1.841 32.195 30.300 0.089 0.000 1.188 24 R HN 0.916 nan 8.270 nan 0.000 0.450 25 A N 1.768 124.665 122.820 0.130 0.000 2.340 25 A HA 0.322 4.641 4.320 -0.002 0.000 0.331 25 A C 0.796 178.427 177.584 0.078 0.000 1.140 25 A CA -0.439 51.657 52.037 0.098 0.000 0.801 25 A CB 1.448 20.519 19.000 0.118 0.000 1.234 25 A HN 0.900 nan 8.150 nan 0.000 0.469 26 S N 0.514 116.253 115.700 0.064 0.000 2.547 26 S HA 0.027 4.496 4.470 -0.002 0.000 0.235 26 S C 0.529 175.159 174.600 0.051 0.000 0.980 26 S CA 1.014 59.246 58.200 0.054 0.000 0.941 26 S CB -0.546 62.684 63.200 0.051 0.000 0.763 26 S HN 1.028 nan 8.310 nan 0.000 0.532 27 Q N -0.177 119.659 119.800 0.059 0.000 2.522 27 Q HA 0.366 4.704 4.340 -0.002 0.000 0.285 27 Q C -2.006 174.037 176.000 0.072 0.000 0.982 27 Q CA -0.972 54.864 55.803 0.055 0.000 0.805 27 Q CB 0.513 29.281 28.738 0.050 0.000 1.457 27 Q HN 0.005 nan 8.270 nan 0.000 0.394 28 D N 2.201 122.639 120.400 0.063 0.000 2.479 28 D HA -0.006 4.633 4.640 -0.002 0.000 0.257 28 D C 0.550 176.906 176.300 0.093 0.000 1.230 28 D CA 0.197 54.242 54.000 0.074 0.000 0.912 28 D CB 0.385 41.212 40.800 0.044 0.000 1.130 28 D HN 0.566 nan 8.370 nan 0.000 0.515 29 I N 0.151 120.797 120.570 0.127 0.000 3.858 29 I HA 0.270 4.438 4.170 -0.002 0.000 0.325 29 I C 0.218 176.376 176.117 0.068 0.000 1.403 29 I CA -0.795 60.564 61.300 0.098 0.000 1.169 29 I CB -0.310 37.708 38.000 0.029 0.000 1.077 29 I HN 0.234 nan 8.210 nan 0.000 0.403 30 R N 2.633 123.153 120.500 0.033 0.000 3.109 30 R HA -0.234 4.104 4.340 -0.002 0.000 0.241 30 R C 0.129 176.209 176.300 -0.366 0.000 0.882 30 R CA 0.708 56.736 56.100 -0.121 0.000 0.604 30 R CB -1.896 28.336 30.300 -0.113 0.000 1.040 30 R HN 0.682 nan 8.270 nan 0.000 0.480 31 N N -1.994 116.607 118.700 -0.165 0.000 2.690 31 N HA -0.270 4.469 4.740 -0.002 0.000 0.249 31 N C -0.802 174.458 175.510 -0.417 0.000 1.125 31 N CA 1.821 54.687 53.050 -0.306 0.000 0.794 31 N CB -0.860 37.309 38.487 -0.529 0.000 1.152 31 N HN 0.565 nan 8.380 nan 0.000 0.571 32 Y N 0.745 120.975 120.300 -0.118 0.000 2.714 32 Y HA 0.374 4.923 4.550 -0.002 0.000 0.333 32 Y C 0.635 176.343 175.900 -0.319 0.000 1.220 32 Y CA -0.456 57.584 58.100 -0.101 0.000 1.513 32 Y CB 0.499 38.906 38.460 -0.088 0.000 1.435 32 Y HN 0.036 nan 8.280 nan 0.000 0.489 33 L N 3.825 124.880 121.223 -0.280 0.000 2.436 33 L HA 0.548 4.887 4.340 -0.002 0.000 0.268 33 L C -1.650 174.998 176.870 -0.370 0.000 0.974 33 L CA -0.411 54.126 54.840 -0.505 0.000 0.826 33 L CB 1.765 43.234 42.059 -0.983 0.000 1.291 33 L HN 0.508 nan 8.230 nan 0.000 0.406 34 N N 3.430 121.874 118.700 -0.426 0.000 2.381 34 N HA 0.544 5.283 4.740 -0.002 0.000 0.294 34 N C -1.728 173.491 175.510 -0.485 0.000 1.216 34 N CA -0.236 52.611 53.050 -0.339 0.000 0.803 34 N CB 1.722 40.018 38.487 -0.318 0.000 1.372 34 N HN 0.503 nan 8.380 nan 0.000 0.500 35 W N 0.515 121.647 121.300 -0.280 0.000 2.781 35 W HA 0.454 5.113 4.660 -0.002 0.000 0.333 35 W C -0.905 175.418 176.519 -0.327 0.000 1.047 35 W CA -0.517 56.746 57.345 -0.136 0.000 1.236 35 W CB 0.893 30.340 29.460 -0.023 0.000 1.394 35 W HN 0.357 nan 8.180 nan 0.000 0.466 36 Y N 1.160 121.646 120.300 0.310 0.000 2.549 36 Y HA 0.479 5.028 4.550 -0.002 0.000 0.339 36 Y C 0.025 175.950 175.900 0.040 0.000 1.053 36 Y CA -1.364 56.782 58.100 0.077 0.000 1.105 36 Y CB 1.953 40.366 38.460 -0.077 0.000 1.258 36 Y HN 0.316 nan 8.280 nan 0.000 0.478 37 Q N 2.205 121.985 119.800 -0.033 0.000 2.340 37 Q HA 0.355 4.694 4.340 -0.002 0.000 0.268 37 Q C -1.537 174.317 176.000 -0.243 0.000 1.031 37 Q CA -0.929 54.699 55.803 -0.292 0.000 0.804 37 Q CB 1.819 30.360 28.738 -0.328 0.000 1.286 37 Q HN 0.785 nan 8.270 nan 0.000 0.448 38 Q N 4.291 123.963 119.800 -0.213 0.000 2.363 38 Q HA 0.299 4.638 4.340 -0.002 0.000 0.265 38 Q C -0.913 175.025 176.000 -0.103 0.000 1.032 38 Q CA -0.790 54.935 55.803 -0.129 0.000 0.746 38 Q CB 1.016 29.756 28.738 0.003 0.000 1.237 38 Q HN 0.451 nan 8.270 nan 0.000 0.475 39 K N 3.537 123.889 120.400 -0.081 0.000 2.234 39 K HA 0.083 4.402 4.320 -0.002 0.000 0.251 39 K C -1.881 174.718 176.600 -0.002 0.000 1.011 39 K CA -1.425 54.839 56.287 -0.038 0.000 0.889 39 K CB 0.077 32.568 32.500 -0.016 0.000 1.011 39 K HN 0.462 nan 8.250 nan 0.000 0.505 40 P HA -0.164 nan 4.420 nan 0.000 0.219 40 P C 0.297 177.618 177.300 0.034 0.000 1.146 40 P CA 1.370 64.486 63.100 0.026 0.000 0.808 40 P CB 0.059 31.774 31.700 0.026 0.000 0.779 41 D N -2.195 118.225 120.400 0.034 0.000 2.349 41 D HA 0.080 4.718 4.640 -0.002 0.000 0.224 41 D C 1.468 177.805 176.300 0.062 0.000 1.029 41 D CA 0.664 54.689 54.000 0.042 0.000 0.879 41 D CB -0.960 39.862 40.800 0.038 0.000 0.906 41 D HN 0.211 nan 8.370 nan 0.000 0.528 42 G N 0.017 108.860 108.800 0.071 0.000 2.217 42 G HA2 -0.288 3.671 3.960 -0.002 0.000 0.246 42 G HA3 -0.288 3.671 3.960 -0.002 0.000 0.246 42 G C 0.543 175.547 174.900 0.173 0.000 0.990 42 G CA 0.407 45.585 45.100 0.129 0.000 0.627 42 G HN 0.764 nan 8.290 nan 0.000 0.522 43 T N -0.573 114.043 114.554 0.103 0.000 2.930 43 T HA 0.583 4.932 4.350 -0.002 0.000 0.306 43 T C 0.280 174.928 174.700 -0.086 0.000 1.045 43 T CA 0.007 62.161 62.100 0.090 0.000 1.134 43 T CB 2.533 71.439 68.868 0.063 0.000 0.961 43 T HN 0.879 nan 8.240 nan 0.000 0.545 44 V N 2.723 122.498 119.914 -0.233 0.000 2.667 44 V HA 0.662 4.780 4.120 -0.002 0.000 0.308 44 V C 0.026 175.788 176.094 -0.554 0.000 1.048 44 V CA -0.971 60.956 62.300 -0.623 0.000 0.928 44 V CB 1.743 32.681 31.823 -1.474 0.000 1.004 44 V HN 0.936 nan 8.190 nan 0.000 0.444 45 K N 2.508 122.620 120.400 -0.480 0.000 2.523 45 K HA 0.525 4.844 4.320 -0.002 0.000 0.257 45 K C -1.623 174.883 176.600 -0.157 0.000 0.932 45 K CA -0.900 55.223 56.287 -0.274 0.000 0.812 45 K CB 2.640 35.046 32.500 -0.157 0.000 1.326 45 K HN 0.502 nan 8.250 nan 0.000 0.433 46 L N 4.104 125.286 121.223 -0.068 0.000 2.313 46 L HA 0.239 4.578 4.340 -0.002 0.000 0.282 46 L C -0.072 176.700 176.870 -0.163 0.000 1.092 46 L CA 0.377 55.115 54.840 -0.170 0.000 0.831 46 L CB 0.206 42.232 42.059 -0.055 0.000 1.159 46 L HN 0.783 nan 8.230 nan 0.000 0.442 47 L N 4.825 125.932 121.223 -0.192 0.000 2.347 47 L HA 0.335 4.674 4.340 -0.002 0.000 0.196 47 L C 0.248 177.058 176.870 -0.100 0.000 1.072 47 L CA 0.263 54.991 54.840 -0.187 0.000 0.817 47 L CB 0.133 42.003 42.059 -0.314 0.000 1.029 47 L HN 0.486 nan 8.230 nan 0.000 0.478 48 I N -0.441 120.105 120.570 -0.039 0.000 2.509 48 I HA 0.265 4.433 4.170 -0.002 0.000 0.293 48 I C -1.156 174.989 176.117 0.047 0.000 1.020 48 I CA -0.897 60.403 61.300 0.001 0.000 1.088 48 I CB 1.978 40.026 38.000 0.079 0.000 1.267 48 I HN -0.026 nan 8.210 nan 0.000 0.430 49 Y N 3.563 123.856 120.300 -0.011 0.000 2.570 49 Y HA 0.525 5.074 4.550 -0.002 0.000 0.345 49 Y C -0.147 175.814 175.900 0.102 0.000 1.014 49 Y CA -1.836 56.254 58.100 -0.017 0.000 1.063 49 Y CB 0.416 38.850 38.460 -0.042 0.000 1.272 49 Y HN 0.556 nan 8.280 nan 0.000 0.477 50 Y N 2.209 122.554 120.300 0.075 0.000 3.078 50 Y HA -0.339 4.209 4.550 -0.002 0.000 0.202 50 Y C 0.923 176.790 175.900 -0.054 0.000 1.322 50 Y CA 1.351 59.468 58.100 0.027 0.000 1.118 50 Y CB -1.775 36.754 38.460 0.114 0.000 1.343 50 Y HN 1.096 nan 8.280 nan 0.000 0.499 51 T N -2.340 112.136 114.554 -0.130 0.000 12.380 51 T HA -0.340 4.008 4.350 -0.002 0.000 0.415 51 T C 0.807 175.513 174.700 0.010 0.000 1.471 51 T CA 2.928 64.987 62.100 -0.069 0.000 2.420 51 T CB -1.625 67.168 68.868 -0.124 0.000 2.818 51 T HN 1.424 nan 8.240 nan 0.000 0.798 52 S N 0.153 115.796 115.700 -0.094 0.000 2.960 52 S HA 0.396 4.865 4.470 -0.002 0.000 0.256 52 S C -0.091 174.414 174.600 -0.159 0.000 1.017 52 S CA -0.759 57.389 58.200 -0.087 0.000 1.144 52 S CB 0.661 63.818 63.200 -0.073 0.000 1.109 52 S HN 0.395 nan 8.310 nan 0.000 0.638 53 R N 2.019 122.326 120.500 -0.321 0.000 2.207 53 R HA 0.477 4.816 4.340 -0.002 0.000 0.334 53 R C -0.480 175.508 176.300 -0.518 0.000 1.013 53 R CA -0.550 55.238 56.100 -0.520 0.000 0.858 53 R CB 0.565 30.272 30.300 -0.989 0.000 1.094 53 R HN 0.402 nan 8.270 nan 0.000 0.457 54 L N 3.721 124.809 121.223 -0.225 0.000 2.367 54 L HA 0.216 4.555 4.340 -0.002 0.000 0.275 54 L C 0.540 177.419 176.870 0.015 0.000 1.129 54 L CA -0.834 53.951 54.840 -0.092 0.000 0.839 54 L CB 0.422 42.468 42.059 -0.023 0.000 1.133 54 L HN 0.252 nan 8.230 nan 0.000 0.453 55 L N 6.296 127.575 121.223 0.093 0.000 2.417 55 L HA 0.368 4.707 4.340 -0.002 0.000 0.268 55 L C -2.061 174.853 176.870 0.073 0.000 1.158 55 L CA -1.242 53.702 54.840 0.173 0.000 0.819 55 L CB 0.329 42.455 42.059 0.111 0.000 1.112 55 L HN 0.288 nan 8.230 nan 0.000 0.458 56 P HA 0.082 nan 4.420 nan 0.000 0.257 56 P C 0.459 177.782 177.300 0.037 0.000 1.162 56 P CA 1.749 64.881 63.100 0.053 0.000 0.762 56 P CB 0.381 32.114 31.700 0.055 0.000 0.753 57 G N 1.676 110.499 108.800 0.039 0.000 2.234 57 G HA2 -0.235 3.724 3.960 -0.002 0.000 0.235 57 G HA3 -0.235 3.724 3.960 -0.002 0.000 0.235 57 G C 0.305 175.224 174.900 0.032 0.000 0.997 57 G CA -0.108 45.014 45.100 0.036 0.000 0.623 57 G HN 0.520 nan 8.290 nan 0.000 0.514 58 V N 2.755 122.678 119.914 0.016 0.000 2.872 58 V HA 0.362 4.481 4.120 -0.002 0.000 0.307 58 V C -1.217 174.933 176.094 0.094 0.000 1.072 58 V CA -0.369 61.934 62.300 0.005 0.000 1.148 58 V CB 0.850 32.626 31.823 -0.079 0.000 0.954 58 V HN 0.249 nan 8.190 nan 0.000 0.490 59 P HA 0.162 nan 4.420 nan 0.000 0.276 59 P C 0.655 178.087 177.300 0.221 0.000 1.230 59 P CA -0.216 63.013 63.100 0.214 0.000 0.776 59 P CB 0.702 32.552 31.700 0.250 0.000 0.888 60 S N 3.417 119.176 115.700 0.099 0.000 2.493 60 S HA -0.233 4.236 4.470 -0.002 0.000 0.243 60 S C 1.433 176.039 174.600 0.011 0.000 0.991 60 S CA 0.694 58.927 58.200 0.056 0.000 0.957 60 S CB -0.794 62.418 63.200 0.020 0.000 0.756 60 S HN 0.578 nan 8.310 nan 0.000 0.521 61 R N -0.221 120.253 120.500 -0.044 0.000 2.316 61 R HA 0.182 4.520 4.340 -0.002 0.000 0.202 61 R C -0.416 175.690 176.300 -0.324 0.000 1.029 61 R CA 0.267 56.244 56.100 -0.205 0.000 1.018 61 R CB -0.537 29.583 30.300 -0.299 0.000 0.888 61 R HN 0.413 nan 8.270 nan 0.000 0.471 62 F N 1.441 121.338 119.950 -0.089 0.000 2.399 62 F HA 0.381 4.907 4.527 -0.002 0.000 0.334 62 F C 0.471 176.195 175.800 -0.127 0.000 1.097 62 F CA -0.367 57.558 58.000 -0.126 0.000 1.076 62 F CB 1.800 40.738 39.000 -0.104 0.000 1.162 62 F HN 0.076 nan 8.300 nan 0.000 0.495 63 S N 0.630 116.341 115.700 0.020 0.000 2.625 63 S HA 0.922 5.390 4.470 -0.002 0.000 0.271 63 S C -0.816 173.728 174.600 -0.093 0.000 1.161 63 S CA -0.940 57.237 58.200 -0.039 0.000 0.820 63 S CB 1.681 64.844 63.200 -0.062 0.000 1.137 63 S HN 0.961 nan 8.310 nan 0.000 0.470 64 G N -0.050 108.713 108.800 -0.062 0.000 2.638 64 G HA2 0.673 4.632 3.960 -0.002 0.000 0.302 64 G HA3 0.673 4.632 3.960 -0.002 0.000 0.302 64 G C -1.206 173.704 174.900 0.016 0.000 1.365 64 G CA -0.636 44.452 45.100 -0.020 0.000 0.987 64 G HN 0.811 nan 8.290 nan 0.000 0.495 65 S N -1.231 114.506 115.700 0.062 0.000 2.661 65 S HA 0.996 5.465 4.470 -0.002 0.000 0.285 65 S C 0.131 174.772 174.600 0.069 0.000 1.138 65 S CA 0.094 58.313 58.200 0.031 0.000 0.855 65 S CB 1.957 65.145 63.200 -0.020 0.000 1.136 65 S HN 2.264 nan 8.310 nan 0.000 0.484 66 G N 0.647 109.417 108.800 -0.051 0.000 2.423 66 G HA2 0.400 4.358 3.960 -0.002 0.000 0.684 66 G HA3 0.400 4.358 3.960 -0.002 0.000 0.684 66 G C -0.847 173.855 174.900 -0.330 0.000 1.309 66 G CA -0.166 44.783 45.100 -0.252 0.000 0.950 66 G HN 1.752 nan 8.290 nan 0.000 0.587 67 S N -1.400 113.930 115.700 -0.617 0.000 2.615 67 S HA 0.939 5.407 4.470 -0.002 0.000 0.268 67 S C 1.164 175.511 174.600 -0.421 0.000 1.146 67 S CA 0.674 58.655 58.200 -0.366 0.000 0.818 67 S CB 1.164 64.254 63.200 -0.182 0.000 1.111 67 S HN 3.080 nan 8.310 nan 0.000 0.465 68 G N 1.558 110.274 108.800 -0.140 0.000 2.677 68 G HA2 -0.363 3.595 3.960 -0.002 0.000 0.321 68 G HA3 -0.363 3.595 3.960 -0.002 0.000 0.321 68 G C 0.934 175.839 174.900 0.008 0.000 1.181 68 G CA 1.879 46.939 45.100 -0.067 0.000 0.965 68 G HN 2.299 nan 8.290 nan 0.000 0.548 69 T N -2.452 112.061 114.554 -0.068 0.000 2.985 69 T HA 0.390 4.738 4.350 -0.002 0.000 0.254 69 T C 0.161 174.845 174.700 -0.027 0.000 1.021 69 T CA 1.017 63.149 62.100 0.054 0.000 0.957 69 T CB 0.598 69.489 68.868 0.039 0.000 1.047 69 T HN 0.448 nan 8.240 nan 0.000 0.511 70 D N 1.317 121.512 120.400 -0.342 0.000 2.349 70 D HA 0.470 5.109 4.640 -0.002 0.000 0.232 70 D C -1.260 174.672 176.300 -0.614 0.000 1.071 70 D CA -0.203 53.620 54.000 -0.295 0.000 0.832 70 D CB 1.351 42.042 40.800 -0.182 0.000 1.086 70 D HN 0.311 nan 8.370 nan 0.000 0.504 71 Y N -0.046 120.295 120.300 0.069 0.000 2.634 71 Y HA 0.484 5.032 4.550 -0.002 0.000 0.340 71 Y C 0.429 176.481 175.900 0.252 0.000 1.058 71 Y CA -0.823 57.360 58.100 0.138 0.000 1.081 71 Y CB 2.062 40.605 38.460 0.138 0.000 1.295 71 Y HN 0.272 nan 8.280 nan 0.000 0.487 72 S N 0.772 116.745 115.700 0.455 0.000 2.547 72 S HA 0.711 5.180 4.470 -0.002 0.000 0.270 72 S C -2.073 172.485 174.600 -0.070 0.000 1.150 72 S CA -0.886 57.467 58.200 0.254 0.000 0.850 72 S CB 1.662 64.896 63.200 0.057 0.000 1.118 72 S HN 0.821 nan 8.310 nan 0.000 0.461 73 L N 1.300 122.159 121.223 -0.606 0.000 2.346 73 L HA 0.862 5.201 4.340 -0.002 0.000 0.274 73 L C -1.210 175.351 176.870 -0.515 0.000 1.007 73 L CA -0.051 54.234 54.840 -0.925 0.000 0.818 73 L CB 2.146 43.107 42.059 -1.830 0.000 1.284 73 L HN 0.966 nan 8.230 nan 0.000 0.424 74 T N 5.331 119.665 114.554 -0.366 0.000 2.916 74 T HA 0.553 4.902 4.350 -0.002 0.000 0.298 74 T C -0.640 173.871 174.700 -0.315 0.000 1.031 74 T CA -0.271 61.653 62.100 -0.293 0.000 0.993 74 T CB 1.499 70.242 68.868 -0.208 0.000 1.045 74 T HN 0.378 nan 8.240 nan 0.000 0.454 75 I N 2.666 123.007 120.570 -0.381 0.000 2.355 75 I HA 0.225 4.393 4.170 -0.002 0.000 0.288 75 I C 1.615 177.522 176.117 -0.350 0.000 0.999 75 I CA -0.629 60.353 61.300 -0.530 0.000 1.163 75 I CB 1.851 39.484 38.000 -0.611 0.000 1.316 75 I HN 0.798 nan 8.210 nan 0.000 0.454 76 S N 4.288 119.805 115.700 -0.306 0.000 2.419 76 S HA -0.107 4.361 4.470 -0.002 0.000 0.233 76 S C 0.612 175.105 174.600 -0.179 0.000 1.016 76 S CA 0.823 58.900 58.200 -0.204 0.000 0.974 76 S CB -0.295 62.807 63.200 -0.163 0.000 0.786 76 S HN 0.840 nan 8.310 nan 0.000 0.492 77 N N 0.476 119.052 118.700 -0.207 0.000 2.752 77 N HA 0.158 4.896 4.740 -0.002 0.000 0.268 77 N C -1.315 174.091 175.510 -0.174 0.000 1.190 77 N CA -0.682 52.274 53.050 -0.157 0.000 0.897 77 N CB 0.612 39.029 38.487 -0.117 0.000 1.515 77 N HN 0.216 nan 8.380 nan 0.000 0.567 78 L N 1.200 122.330 121.223 -0.155 0.000 2.578 78 L HA 0.166 4.504 4.340 -0.002 0.000 0.279 78 L C 0.157 176.976 176.870 -0.085 0.000 1.227 78 L CA 1.148 55.908 54.840 -0.133 0.000 0.900 78 L CB 0.079 42.080 42.059 -0.096 0.000 1.144 78 L HN 0.507 nan 8.230 nan 0.000 0.496 79 E N 2.690 122.850 120.200 -0.065 0.000 2.249 79 E HA 0.143 4.492 4.350 -0.002 0.000 0.263 79 E C 0.116 176.724 176.600 0.013 0.000 0.950 79 E CA -0.515 55.871 56.400 -0.022 0.000 0.827 79 E CB 1.755 31.448 29.700 -0.011 0.000 1.220 79 E HN 0.678 nan 8.360 nan 0.000 0.411 80 Q N 1.392 121.203 119.800 0.018 0.000 2.061 80 Q HA -0.215 4.123 4.340 -0.002 0.000 0.204 80 Q C 1.453 177.483 176.000 0.050 0.000 0.984 80 Q CA 2.481 58.301 55.803 0.029 0.000 0.846 80 Q CB -0.029 28.723 28.738 0.023 0.000 0.902 80 Q HN 0.627 nan 8.270 nan 0.000 0.421 81 E N -0.780 119.456 120.200 0.059 0.000 2.463 81 E HA -0.178 4.171 4.350 -0.002 0.000 0.201 81 E C 0.356 177.029 176.600 0.121 0.000 1.045 81 E CA 1.055 57.501 56.400 0.077 0.000 0.872 81 E CB -0.089 29.658 29.700 0.078 0.000 0.797 81 E HN 0.388 nan 8.360 nan 0.000 0.538 82 D N 0.824 121.312 120.400 0.146 0.000 2.336 82 D HA 0.060 4.699 4.640 -0.002 0.000 0.229 82 D C 0.307 176.756 176.300 0.248 0.000 1.061 82 D CA 0.159 54.311 54.000 0.254 0.000 0.875 82 D CB 0.208 41.125 40.800 0.194 0.000 0.904 82 D HN 0.212 nan 8.370 nan 0.000 0.525 83 I N 0.972 121.625 120.570 0.139 0.000 2.529 83 I HA 0.393 4.562 4.170 -0.002 0.000 0.284 83 I C 1.368 177.523 176.117 0.063 0.000 1.082 83 I CA 0.512 61.878 61.300 0.110 0.000 1.406 83 I CB 0.681 38.720 38.000 0.065 0.000 1.405 83 I HN 0.047 nan 8.210 nan 0.000 0.548 84 G N 5.198 114.024 108.800 0.044 0.000 2.350 84 G HA2 0.140 4.099 3.960 -0.002 0.000 0.276 84 G HA3 0.140 4.099 3.960 -0.002 0.000 0.276 84 G C -1.206 173.626 174.900 -0.114 0.000 1.313 84 G CA -0.727 44.335 45.100 -0.064 0.000 0.903 84 G HN 0.494 nan 8.290 nan 0.000 0.490 85 T N 0.402 114.825 114.554 -0.219 0.000 2.823 85 T HA 0.648 4.997 4.350 -0.002 0.000 0.279 85 T C -1.384 172.982 174.700 -0.558 0.000 0.998 85 T CA -0.099 61.826 62.100 -0.291 0.000 0.994 85 T CB 1.390 70.121 68.868 -0.228 0.000 0.960 85 T HN 0.410 nan 8.240 nan 0.000 0.448 86 Y N 1.774 121.874 120.300 -0.333 0.000 2.331 86 Y HA 0.609 5.158 4.550 -0.002 0.000 0.338 86 Y C -0.560 175.205 175.900 -0.225 0.000 0.992 86 Y CA -1.259 56.784 58.100 -0.094 0.000 1.121 86 Y CB 0.921 39.420 38.460 0.064 0.000 1.184 86 Y HN 0.531 nan 8.280 nan 0.000 0.469 87 F N 2.378 122.573 119.950 0.410 0.000 2.507 87 F HA 0.556 5.082 4.527 -0.003 0.000 0.325 87 F C 0.132 176.115 175.800 0.305 0.000 1.116 87 F CA -1.397 56.812 58.000 0.348 0.000 0.930 87 F CB 0.867 40.028 39.000 0.268 0.000 1.146 87 F HN 0.531 nan 8.300 nan 0.000 0.447 88 c N 1.628 120.292 118.600 0.107 0.000 2.347 88 c HA 0.846 5.415 4.570 -0.002 0.000 0.366 88 c C -0.477 173.527 174.090 -0.143 0.000 1.241 88 c CA -0.505 55.536 56.329 -0.480 0.000 2.360 88 c CB 1.546 43.365 42.510 -1.152 0.000 2.290 88 c HN 0.898 nan 8.230 nan 0.000 0.587 89 Q N 1.153 120.739 119.800 -0.357 0.000 2.327 89 Q HA 0.345 4.683 4.340 -0.002 0.000 0.265 89 Q C -1.685 174.049 176.000 -0.443 0.000 0.993 89 Q CA -0.006 55.518 55.803 -0.465 0.000 0.885 89 Q CB 2.176 30.489 28.738 -0.708 0.000 1.379 89 Q HN 0.997 nan 8.270 nan 0.000 0.408 90 Q N 0.967 120.553 119.800 -0.357 0.000 2.235 90 Q HA 0.678 5.017 4.340 -0.002 0.000 0.250 90 Q C 0.123 175.935 176.000 -0.313 0.000 0.909 90 Q CA -0.096 55.541 55.803 -0.278 0.000 0.910 90 Q CB 1.430 30.084 28.738 -0.139 0.000 1.223 90 Q HN 0.666 nan 8.270 nan 0.000 0.432 91 G N 1.715 110.314 108.800 -0.335 0.000 4.331 91 G HA2 0.073 4.031 3.960 -0.002 0.000 0.299 91 G HA3 0.073 4.031 3.960 -0.002 0.000 0.299 91 G C 0.036 174.752 174.900 -0.306 0.000 1.158 91 G CA -0.280 44.428 45.100 -0.654 0.000 0.916 91 G HN 0.685 nan 8.290 nan 0.000 0.553 92 N N 0.151 118.867 118.700 0.026 0.000 2.439 92 N HA 0.084 4.823 4.740 -0.002 0.000 0.176 92 N C 0.373 175.971 175.510 0.147 0.000 1.029 92 N CA 0.860 53.994 53.050 0.140 0.000 0.886 92 N CB 0.808 39.419 38.487 0.207 0.000 1.057 92 N HN 0.093 nan 8.380 nan 0.000 0.437 93 T N 0.241 114.909 114.554 0.191 0.000 2.952 93 T HA 0.388 4.737 4.350 -0.002 0.000 0.305 93 T C -0.720 173.944 174.700 -0.059 0.000 1.064 93 T CA -0.686 61.459 62.100 0.075 0.000 1.008 93 T CB 1.875 70.762 68.868 0.032 0.000 1.078 93 T HN -0.027 nan 8.240 nan 0.000 0.459 94 L N 4.279 125.280 121.223 -0.371 0.000 2.439 94 L HA 0.362 4.701 4.340 -0.002 0.000 0.269 94 L C -1.509 175.198 176.870 -0.271 0.000 1.179 94 L CA -1.572 52.855 54.840 -0.689 0.000 0.828 94 L CB 0.305 41.914 42.059 -0.749 0.000 1.106 94 L HN 0.410 nan 8.230 nan 0.000 0.467 95 P HA 0.026 nan 4.420 nan 0.000 0.277 95 P C -1.169 175.966 177.300 -0.275 0.000 1.240 95 P CA -0.571 62.361 63.100 -0.279 0.000 0.798 95 P CB 0.459 32.285 31.700 0.210 0.000 0.979 96 W N 1.214 122.178 121.300 -0.559 0.000 2.210 96 W HA 0.265 4.924 4.660 -0.001 0.000 0.330 96 W C 0.852 177.278 176.519 -0.156 0.000 1.334 96 W CA -0.490 56.554 57.345 -0.501 0.000 1.227 96 W CB 0.422 29.385 29.460 -0.829 0.000 1.178 96 W HN 0.304 nan 8.180 nan 0.000 0.560 97 T N 0.030 114.632 114.554 0.080 0.000 2.893 97 T HA 0.677 5.026 4.350 -0.002 0.000 0.291 97 T C -0.963 173.738 174.700 0.002 0.000 1.028 97 T CA -0.929 61.267 62.100 0.159 0.000 0.995 97 T CB 1.399 70.357 68.868 0.150 0.000 1.051 97 T HN 0.144 nan 8.240 nan 0.000 0.470 98 F N 0.410 120.432 119.950 0.119 0.000 2.523 98 F HA 0.728 5.253 4.527 -0.003 0.000 0.329 98 F C 1.242 177.114 175.800 0.120 0.000 1.061 98 F CA -0.660 57.403 58.000 0.105 0.000 0.967 98 F CB 1.393 40.458 39.000 0.108 0.000 1.218 98 F HN 0.996 nan 8.300 nan 0.000 0.480 99 G N -0.112 108.883 108.800 0.324 0.000 2.653 99 G HA2 0.379 4.338 3.960 -0.002 0.000 0.265 99 G HA3 0.379 4.338 3.960 -0.002 0.000 0.265 99 G C 0.931 176.024 174.900 0.322 0.000 1.237 99 G CA -0.237 45.008 45.100 0.242 0.000 0.946 99 G HN 0.930 nan 8.290 nan 0.000 0.522 100 G N -1.612 107.329 108.800 0.236 0.000 2.920 100 G HA2 0.492 4.450 3.960 -0.002 0.000 0.208 100 G HA3 0.492 4.450 3.960 -0.002 0.000 0.208 100 G C 0.938 175.973 174.900 0.225 0.000 1.159 100 G CA 0.913 46.153 45.100 0.233 0.000 0.784 100 G HN 1.938 nan 8.290 nan 0.000 0.535 101 G N -1.461 107.411 108.800 0.120 0.000 2.721 101 G HA2 0.108 4.067 3.960 -0.002 0.000 0.686 101 G HA3 0.108 4.067 3.960 -0.002 0.000 0.686 101 G C -0.551 174.231 174.900 -0.196 0.000 1.236 101 G CA -0.338 44.533 45.100 -0.381 0.000 0.786 101 G HN 0.614 nan 8.290 nan 0.000 0.616 102 T N 2.148 116.561 114.554 -0.236 0.000 2.930 102 T HA 0.443 4.792 4.350 -0.002 0.000 0.313 102 T C 0.213 174.897 174.700 -0.026 0.000 1.019 102 T CA -0.599 61.475 62.100 -0.043 0.000 1.004 102 T CB 1.332 70.234 68.868 0.056 0.000 0.987 102 T HN 0.697 nan 8.240 nan 0.000 0.456 103 K N 3.611 123.999 120.400 -0.020 0.000 2.316 103 K HA 0.402 4.720 4.320 -0.002 0.000 0.289 103 K C -0.729 175.907 176.600 0.060 0.000 1.070 103 K CA -0.689 55.605 56.287 0.012 0.000 0.928 103 K CB 0.389 32.895 32.500 0.010 0.000 1.039 103 K HN 0.314 nan 8.250 nan 0.000 0.480 104 L N 4.874 126.169 121.223 0.120 0.000 2.272 104 L HA 0.333 4.671 4.340 -0.002 0.000 0.289 104 L C -0.798 176.122 176.870 0.084 0.000 1.032 104 L CA 0.314 55.222 54.840 0.115 0.000 0.810 104 L CB 1.125 43.309 42.059 0.208 0.000 1.205 104 L HN 0.725 nan 8.230 nan 0.000 0.422 105 E N 4.399 124.627 120.200 0.047 0.000 2.428 105 E HA 0.518 4.866 4.350 -0.002 0.000 0.259 105 E C -1.143 175.471 176.600 0.022 0.000 0.930 105 E CA -1.014 55.408 56.400 0.036 0.000 0.823 105 E CB 2.168 31.885 29.700 0.027 0.000 1.403 105 E HN 0.430 nan 8.360 nan 0.000 0.415 106 I N 1.329 121.910 120.570 0.017 0.000 2.362 106 I HA 0.341 4.509 4.170 -0.002 0.000 0.289 106 I C 0.674 176.794 176.117 0.005 0.000 0.994 106 I CA -0.403 60.902 61.300 0.008 0.000 1.158 106 I CB 1.238 39.243 38.000 0.009 0.000 1.315 106 I HN 0.548 nan 8.210 nan 0.000 0.451 107 R N 3.765 124.264 120.500 -0.001 0.000 2.774 107 R HA 0.424 4.762 4.340 -0.002 0.000 0.269 107 R C 1.623 177.922 176.300 -0.001 0.000 1.068 107 R CA 0.799 56.898 56.100 -0.001 0.000 1.180 107 R CB -0.437 29.860 30.300 -0.006 0.000 1.077 107 R HN 0.873 nan 8.270 nan 0.000 0.513 108 R N -0.624 119.876 120.500 0.000 0.000 2.327 108 R HA -0.124 4.214 4.340 -0.002 0.000 0.206 108 R C 1.716 178.016 176.300 0.000 0.000 1.056 108 R CA 3.820 59.920 56.100 0.000 0.000 0.564 108 R CB -1.837 28.462 30.300 -0.001 0.000 0.839 108 R HN 2.675 nan 8.270 nan 0.000 0.299 1004 L N 2.741 123.958 121.223 -0.011 0.000 2.312 1004 L HA 0.559 4.898 4.340 -0.002 0.000 0.287 1004 L C -0.040 176.818 176.870 -0.021 0.000 1.091 1004 L CA -0.435 54.386 54.840 -0.031 0.000 0.846 1004 L CB 1.229 43.271 42.059 -0.029 0.000 1.219 1004 L HN 0.642 nan 8.230 nan 0.000 0.439 1005 Q N 3.808 123.576 119.800 -0.053 0.000 2.360 1005 Q HA 0.283 4.622 4.340 -0.002 0.000 0.254 1005 Q C -0.832 175.137 176.000 -0.052 0.000 0.975 1005 Q CA -0.077 55.701 55.803 -0.041 0.000 0.912 1005 Q CB 1.018 29.727 28.738 -0.049 0.000 1.212 1005 Q HN 0.491 nan 8.270 nan 0.000 0.452 1006 Q N 1.351 121.135 119.800 -0.028 0.000 2.204 1006 Q HA 0.513 4.852 4.340 -0.002 0.000 0.254 1006 Q C -0.330 175.668 176.000 -0.003 0.000 0.981 1006 Q CA -0.758 55.035 55.803 -0.016 0.000 0.897 1006 Q CB 1.607 30.340 28.738 -0.008 0.000 1.273 1006 Q HN 0.837 nan 8.270 nan 0.000 0.464 1007 S N -0.366 115.344 115.700 0.016 0.000 2.645 1007 S HA 0.484 4.953 4.470 -0.002 0.000 0.266 1007 S C 0.457 175.066 174.600 0.015 0.000 1.258 1007 S CA -0.354 57.856 58.200 0.017 0.000 0.990 1007 S CB 0.824 64.044 63.200 0.033 0.000 0.967 1007 S HN 0.692 nan 8.310 nan 0.000 0.556 1008 G N 0.976 109.783 108.800 0.012 0.000 2.667 1008 G HA2 0.454 4.412 3.960 -0.002 0.000 0.250 1008 G HA3 0.454 4.412 3.960 -0.002 0.000 0.250 1008 G C -2.385 172.521 174.900 0.010 0.000 1.212 1008 G CA -1.324 43.781 45.100 0.008 0.000 0.874 1008 G HN 0.731 nan 8.290 nan 0.000 0.561 1009 P HA 0.145 nan 4.420 nan 0.000 0.269 1009 P C -0.660 176.647 177.300 0.012 0.000 1.215 1009 P CA 0.310 63.416 63.100 0.011 0.000 0.780 1009 P CB 1.151 32.856 31.700 0.009 0.000 0.898 1010 E N 0.751 120.960 120.200 0.015 0.000 2.272 1010 E HA 0.476 4.825 4.350 -0.002 0.000 0.269 1010 E C -1.152 175.456 176.600 0.013 0.000 0.877 1010 E CA -0.982 55.424 56.400 0.009 0.000 0.755 1010 E CB 2.078 31.778 29.700 -0.000 0.000 1.192 1010 E HN 0.239 nan 8.360 nan 0.000 0.422 1011 L N 3.731 124.959 121.223 0.009 0.000 2.333 1011 L HA 0.537 4.875 4.340 -0.002 0.000 0.280 1011 L C -1.086 175.787 176.870 0.005 0.000 1.004 1011 L CA -0.728 54.118 54.840 0.011 0.000 0.820 1011 L CB 1.548 43.613 42.059 0.010 0.000 1.247 1011 L HN 0.427 nan 8.230 nan 0.000 0.416 1012 V N 1.553 121.470 119.914 0.006 0.000 3.130 1012 V HA 0.670 4.789 4.120 -0.002 0.000 0.310 1012 V C -0.489 175.607 176.094 0.003 0.000 1.158 1012 V CA -1.063 61.237 62.300 0.000 0.000 1.029 1012 V CB 1.882 33.701 31.823 -0.006 0.000 1.057 1012 V HN 0.731 nan 8.190 nan 0.000 0.436 1013 K N 1.690 122.089 120.400 -0.001 0.000 2.098 1013 K HA 0.514 4.833 4.320 -0.002 0.000 0.257 1013 K C -2.621 173.979 176.600 -0.001 0.000 0.999 1013 K CA -1.668 54.619 56.287 0.000 0.000 0.924 1013 K CB 0.866 33.364 32.500 -0.002 0.000 1.028 1013 K HN 0.521 nan 8.250 nan 0.000 0.466 1014 P HA -0.087 nan 4.420 nan 0.000 0.265 1014 P C 0.507 177.804 177.300 -0.004 0.000 1.187 1014 P CA 0.966 64.067 63.100 0.001 0.000 0.766 1014 P CB 0.419 32.120 31.700 0.003 0.000 0.820 1015 G N 1.095 109.891 108.800 -0.006 0.000 2.205 1015 G HA2 -0.209 3.750 3.960 -0.002 0.000 0.261 1015 G HA3 -0.209 3.750 3.960 -0.002 0.000 0.261 1015 G C 0.491 175.381 174.900 -0.017 0.000 0.980 1015 G CA 0.116 45.209 45.100 -0.012 0.000 0.632 1015 G HN 0.858 nan 8.290 nan 0.000 0.533 1016 A N -0.249 122.561 122.820 -0.017 0.000 2.287 1016 A HA 0.825 5.144 4.320 -0.002 0.000 0.273 1016 A C 0.641 178.206 177.584 -0.032 0.000 1.091 1016 A CA 0.901 52.925 52.037 -0.023 0.000 0.817 1016 A CB 0.794 19.783 19.000 -0.019 0.000 1.069 1016 A HN 1.021 nan 8.150 nan 0.000 0.492 1017 S N -1.348 114.328 115.700 -0.040 0.000 2.607 1017 S HA 0.705 5.174 4.470 -0.002 0.000 0.303 1017 S C -0.479 174.083 174.600 -0.063 0.000 1.086 1017 S CA -0.194 57.973 58.200 -0.056 0.000 0.995 1017 S CB 1.620 64.785 63.200 -0.058 0.000 1.084 1017 S HN 1.569 nan 8.310 nan 0.000 0.507 1018 V N -0.331 119.530 119.914 -0.088 0.000 2.971 1018 V HA 0.748 4.867 4.120 -0.002 0.000 0.309 1018 V C -1.115 174.910 176.094 -0.115 0.000 1.130 1018 V CA -0.908 61.337 62.300 -0.091 0.000 0.964 1018 V CB 1.817 33.580 31.823 -0.100 0.000 1.029 1018 V HN 0.831 nan 8.190 nan 0.000 0.427 1019 K N 4.398 124.748 120.400 -0.083 0.000 2.483 1019 K HA 0.704 5.023 4.320 -0.002 0.000 0.256 1019 K C -0.795 175.799 176.600 -0.010 0.000 0.961 1019 K CA -0.716 55.529 56.287 -0.070 0.000 0.873 1019 K CB 1.527 33.994 32.500 -0.056 0.000 1.107 1019 K HN 0.959 nan 8.250 nan 0.000 0.432 1020 I N 0.292 120.837 120.570 -0.041 0.000 2.707 1020 I HA 0.593 4.761 4.170 -0.002 0.000 0.309 1020 I C -0.236 175.957 176.117 0.127 0.000 1.001 1020 I CA -0.708 60.611 61.300 0.032 0.000 1.129 1020 I CB 2.024 40.021 38.000 -0.005 0.000 1.308 1020 I HN 0.538 nan 8.210 nan 0.000 0.466 1021 S N 2.781 118.559 115.700 0.129 0.000 2.677 1021 S HA 0.728 5.196 4.470 -0.002 0.000 0.304 1021 S C -0.880 173.752 174.600 0.054 0.000 1.108 1021 S CA -0.742 57.451 58.200 -0.012 0.000 0.944 1021 S CB 1.732 64.793 63.200 -0.233 0.000 1.127 1021 S HN 1.002 nan 8.310 nan 0.000 0.511 1022 c N 1.600 120.149 118.600 -0.085 0.000 2.789 1022 c HA 0.626 5.195 4.570 -0.002 0.000 0.367 1022 c C -0.814 173.152 174.090 -0.207 0.000 1.062 1022 c CA -0.493 55.766 56.329 -0.118 0.000 1.297 1022 c CB -0.190 42.204 42.510 -0.194 0.000 1.794 1022 c HN 1.077 nan 8.230 nan 0.000 0.474 1023 K N 3.780 124.058 120.400 -0.203 0.000 2.234 1023 K HA 0.445 4.764 4.320 -0.002 0.000 0.277 1023 K C -0.643 175.815 176.600 -0.237 0.000 1.038 1023 K CA -0.017 56.112 56.287 -0.262 0.000 0.888 1023 K CB 0.635 33.014 32.500 -0.201 0.000 1.091 1023 K HN 0.762 nan 8.250 nan 0.000 0.467 1024 D N 2.590 122.790 120.400 -0.333 0.000 2.373 1024 D HA 0.046 4.685 4.640 -0.002 0.000 0.227 1024 D C 0.671 176.840 176.300 -0.218 0.000 1.091 1024 D CA -0.356 53.505 54.000 -0.231 0.000 0.840 1024 D CB 1.351 42.073 40.800 -0.129 0.000 1.060 1024 D HN 0.488 nan 8.370 nan 0.000 0.502 1025 S N 2.015 117.625 115.700 -0.149 0.000 2.562 1025 S HA 0.155 4.624 4.470 -0.002 0.000 0.221 1025 S C 1.236 175.788 174.600 -0.080 0.000 0.975 1025 S CA -0.146 57.991 58.200 -0.105 0.000 0.918 1025 S CB -0.190 62.967 63.200 -0.072 0.000 0.772 1025 S HN 0.422 nan 8.310 nan 0.000 0.531 1026 G N 0.787 109.509 108.800 -0.131 0.000 2.667 1026 G HA2 0.319 4.278 3.960 -0.002 0.000 0.250 1026 G HA3 0.319 4.278 3.960 -0.002 0.000 0.250 1026 G C 0.279 175.124 174.900 -0.092 0.000 1.212 1026 G CA -0.265 44.732 45.100 -0.172 0.000 0.874 1026 G HN 0.609 nan 8.290 nan 0.000 0.561 1027 Y N -2.283 117.989 120.300 -0.046 0.000 2.490 1027 Y HA 0.512 5.061 4.550 -0.002 0.000 0.281 1027 Y C 1.796 177.699 175.900 0.005 0.000 1.174 1027 Y CA 0.170 58.262 58.100 -0.013 0.000 1.295 1027 Y CB 0.104 38.554 38.460 -0.018 0.000 1.062 1027 Y HN 0.358 nan 8.280 nan 0.000 0.522 1028 A N -0.323 122.270 122.820 -0.378 0.000 2.465 1028 A HA 0.176 4.495 4.320 -0.002 0.000 0.255 1028 A C 1.316 178.839 177.584 -0.103 0.000 1.274 1028 A CA -0.435 51.464 52.037 -0.229 0.000 0.920 1028 A CB -1.139 17.636 19.000 -0.374 0.000 1.033 1028 A HN 0.517 nan 8.150 nan 0.000 0.516 1029 F N 2.353 122.200 119.950 -0.171 0.000 2.043 1029 F HA -0.293 4.233 4.527 -0.002 0.000 0.297 1029 F C 2.484 178.215 175.800 -0.116 0.000 1.118 1029 F CA 2.540 60.459 58.000 -0.134 0.000 1.202 1029 F CB -0.430 38.507 39.000 -0.105 0.000 0.965 1029 F HN 0.326 nan 8.300 nan 0.000 0.482 1030 S N -1.251 114.328 115.700 -0.202 0.000 2.607 1030 S HA -0.026 4.442 4.470 -0.002 0.000 0.224 1030 S C 1.336 175.774 174.600 -0.269 0.000 0.969 1030 S CA 0.496 58.509 58.200 -0.312 0.000 0.927 1030 S CB -0.900 62.242 63.200 -0.095 0.000 0.772 1030 S HN 0.485 nan 8.310 nan 0.000 0.533 1031 S N -0.213 115.358 115.700 -0.214 0.000 2.741 1031 S HA 0.559 5.027 4.470 -0.002 0.000 0.247 1031 S C 0.009 174.490 174.600 -0.199 0.000 1.050 1031 S CA -0.551 57.539 58.200 -0.183 0.000 1.025 1031 S CB 0.153 63.303 63.200 -0.083 0.000 0.897 1031 S HN 0.288 nan 8.310 nan 0.000 0.508 1032 S N -0.116 115.421 115.700 -0.272 0.000 2.697 1032 S HA 0.668 5.137 4.470 -0.002 0.000 0.289 1032 S C -1.702 172.733 174.600 -0.276 0.000 1.149 1032 S CA -0.929 57.160 58.200 -0.186 0.000 0.850 1032 S CB 0.508 63.655 63.200 -0.089 0.000 1.151 1032 S HN 0.542 nan 8.310 nan 0.000 0.491 1033 W N 1.444 122.698 121.300 -0.076 0.000 2.433 1033 W HA 0.669 5.328 4.660 -0.002 0.000 0.315 1033 W C -0.166 176.314 176.519 -0.064 0.000 1.087 1033 W CA -0.378 56.936 57.345 -0.051 0.000 1.205 1033 W CB 1.064 30.543 29.460 0.033 0.000 1.288 1033 W HN 0.357 nan 8.180 nan 0.000 0.504 1034 M N 5.149 124.837 119.600 0.148 0.000 2.088 1034 M HA 0.306 4.785 4.480 -0.002 0.000 0.346 1034 M C -0.606 175.726 176.300 0.053 0.000 1.111 1034 M CA -0.076 55.236 55.300 0.020 0.000 1.017 1034 M CB 0.021 32.620 32.600 -0.003 0.000 1.568 1034 M HN 0.311 nan 8.290 nan 0.000 0.445 1035 N N 3.329 121.992 118.700 -0.062 0.000 2.482 1035 N HA 0.481 5.219 4.740 -0.002 0.000 0.279 1035 N C -1.589 173.712 175.510 -0.349 0.000 1.182 1035 N CA -0.185 52.860 53.050 -0.008 0.000 0.969 1035 N CB 1.117 39.736 38.487 0.220 0.000 1.201 1035 N HN 0.595 nan 8.380 nan 0.000 0.523 1036 W N -0.199 120.941 121.300 -0.266 0.000 2.915 1036 W HA 0.552 5.211 4.660 -0.001 0.000 0.337 1036 W C -0.863 175.509 176.519 -0.244 0.000 1.102 1036 W CA -0.584 56.627 57.345 -0.223 0.000 1.224 1036 W CB 1.366 30.696 29.460 -0.216 0.000 1.416 1036 W HN -0.023 nan 8.180 nan 0.000 0.503 1037 V N 2.439 122.423 119.914 0.118 0.000 2.760 1037 V HA 0.427 4.546 4.120 -0.002 0.000 0.309 1037 V C -0.535 175.598 176.094 0.064 0.000 1.077 1037 V CA -1.533 60.790 62.300 0.037 0.000 0.910 1037 V CB 1.813 33.625 31.823 -0.018 0.000 1.008 1037 V HN 0.439 nan 8.190 nan 0.000 0.424 1038 K N 3.418 123.747 120.400 -0.119 0.000 2.159 1038 K HA 0.654 4.972 4.320 -0.002 0.000 0.266 1038 K C -0.733 175.732 176.600 -0.225 0.000 0.975 1038 K CA -0.526 55.572 56.287 -0.315 0.000 0.865 1038 K CB 1.509 33.860 32.500 -0.249 0.000 1.087 1038 K HN 0.771 nan 8.250 nan 0.000 0.446 1039 Q N 4.473 124.119 119.800 -0.256 0.000 2.337 1039 Q HA 0.237 4.575 4.340 -0.002 0.000 0.260 1039 Q C -1.237 174.696 176.000 -0.111 0.000 0.982 1039 Q CA -0.781 54.942 55.803 -0.134 0.000 0.734 1039 Q CB 1.079 29.806 28.738 -0.019 0.000 1.272 1039 Q HN 0.556 nan 8.270 nan 0.000 0.461 1040 R N 3.908 124.372 120.500 -0.061 0.000 2.357 1040 R HA 0.343 4.682 4.340 -0.002 0.000 0.296 1040 R C -2.280 174.028 176.300 0.014 0.000 1.052 1040 R CA -1.817 54.272 56.100 -0.018 0.000 0.988 1040 R CB 0.657 30.965 30.300 0.014 0.000 1.025 1040 R HN 0.522 nan 8.270 nan 0.000 0.469 1041 P HA -0.079 nan 4.420 nan 0.000 0.257 1041 P C 0.612 177.946 177.300 0.056 0.000 1.189 1041 P CA 0.896 64.022 63.100 0.042 0.000 0.780 1041 P CB 0.373 32.095 31.700 0.037 0.000 0.772 1042 G N 2.379 111.225 108.800 0.078 0.000 2.259 1042 G HA2 -0.169 3.789 3.960 -0.002 0.000 0.217 1042 G HA3 -0.169 3.789 3.960 -0.002 0.000 0.217 1042 G C 0.165 175.131 174.900 0.109 0.000 1.001 1042 G CA -0.396 44.757 45.100 0.089 0.000 0.627 1042 G HN 0.554 nan 8.290 nan 0.000 0.501 1043 Q N 0.621 120.481 119.800 0.099 0.000 2.185 1043 Q HA 0.553 4.892 4.340 -0.002 0.000 0.225 1043 Q C 0.765 176.851 176.000 0.144 0.000 0.983 1043 Q CA -0.043 55.827 55.803 0.111 0.000 0.950 1043 Q CB 1.027 29.813 28.738 0.079 0.000 1.176 1043 Q HN 0.458 nan 8.270 nan 0.000 0.510 1044 G N 0.955 109.849 108.800 0.156 0.000 2.539 1044 G HA2 0.395 4.354 3.960 -0.002 0.000 0.258 1044 G HA3 0.395 4.354 3.960 -0.002 0.000 0.258 1044 G C -2.411 172.433 174.900 -0.093 0.000 1.202 1044 G CA -0.809 44.386 45.100 0.159 0.000 0.851 1044 G HN 0.278 nan 8.290 nan 0.000 0.556 1045 P HA 0.172 nan 4.420 nan 0.000 0.271 1045 P C -0.544 176.523 177.300 -0.388 0.000 1.233 1045 P CA 0.082 62.803 63.100 -0.632 0.000 0.789 1045 P CB 0.707 31.638 31.700 -1.282 0.000 0.951 1046 E N 0.168 120.250 120.200 -0.197 0.000 2.241 1046 E HA 0.147 4.496 4.350 -0.002 0.000 0.263 1046 E C -1.343 175.343 176.600 0.142 0.000 0.882 1046 E CA -0.598 55.872 56.400 0.116 0.000 0.769 1046 E CB 1.158 30.998 29.700 0.233 0.000 1.185 1046 E HN 0.414 nan 8.360 nan 0.000 0.415 1047 W N 5.452 126.888 121.300 0.227 0.000 2.368 1047 W HA 0.178 4.836 4.660 -0.003 0.000 0.316 1047 W C 0.010 176.513 176.519 -0.028 0.000 1.375 1047 W CA 0.086 57.541 57.345 0.183 0.000 1.261 1047 W CB 0.325 29.990 29.460 0.342 0.000 1.298 1047 W HN 0.660 nan 8.180 nan 0.000 0.539 1048 I N 5.042 125.211 120.570 -0.669 0.000 2.585 1048 I HA 0.281 4.450 4.170 -0.002 0.000 0.254 1048 I C 1.521 177.092 176.117 -0.909 0.000 1.129 1048 I CA 1.040 61.810 61.300 -0.883 0.000 1.455 1048 I CB -0.488 37.035 38.000 -0.795 0.000 1.111 1048 I HN 0.597 nan 8.210 nan 0.000 0.433 1049 G N 0.789 108.685 108.800 -1.506 0.000 2.327 1049 G HA2 0.412 4.371 3.960 -0.002 0.000 0.291 1049 G HA3 0.412 4.371 3.960 -0.002 0.000 0.291 1049 G C -1.543 172.808 174.900 -0.915 0.000 1.290 1049 G CA -0.849 43.370 45.100 -1.468 0.000 0.857 1049 G HN 0.219 nan 8.290 nan 0.000 0.520 1050 R N -1.206 119.043 120.500 -0.418 0.000 2.752 1050 R HA 0.881 5.220 4.340 -0.002 0.000 0.271 1050 R C -0.962 175.421 176.300 0.138 0.000 1.026 1050 R CA -0.902 55.234 56.100 0.060 0.000 0.901 1050 R CB 1.765 32.272 30.300 0.346 0.000 1.243 1050 R HN 1.041 nan 8.270 nan 0.000 0.463 1051 I N -0.886 119.865 120.570 0.303 0.000 3.848 1051 I HA 0.522 4.691 4.170 -0.002 0.000 0.280 1051 I C -2.497 173.620 176.117 -0.000 0.000 1.127 1051 I CA -1.898 59.506 61.300 0.174 0.000 1.295 1051 I CB 2.763 40.798 38.000 0.058 0.000 1.270 1051 I HN 0.544 nan 8.210 nan 0.000 0.418 1052 P HA 0.264 nan 4.420 nan 0.000 0.411 1052 P C 0.780 177.900 177.300 -0.300 0.000 1.133 1052 P CA 0.534 63.370 63.100 -0.441 0.000 1.549 1052 P CB 1.017 32.149 31.700 -0.948 0.000 1.380 1053 G N 1.989 110.593 108.800 -0.327 0.000 2.514 1053 G HA2 -0.255 3.704 3.960 -0.002 0.000 0.217 1053 G HA3 -0.255 3.704 3.960 -0.002 0.000 0.217 1053 G C 0.857 175.666 174.900 -0.151 0.000 1.198 1053 G CA 1.946 46.915 45.100 -0.218 0.000 0.780 1053 G HN 0.354 nan 8.290 nan 0.000 0.565 1054 D N -2.569 117.732 120.400 -0.165 0.000 2.500 1054 D HA 0.302 4.941 4.640 -0.002 0.000 0.217 1054 D C 1.516 177.768 176.300 -0.080 0.000 1.159 1054 D CA 0.685 54.624 54.000 -0.101 0.000 0.828 1054 D CB -0.255 40.494 40.800 -0.084 0.000 1.039 1054 D HN 0.690 nan 8.370 nan 0.000 0.512 1055 G N 0.705 109.441 108.800 -0.107 0.000 2.179 1055 G HA2 -0.301 3.658 3.960 -0.002 0.000 0.260 1055 G HA3 -0.301 3.658 3.960 -0.002 0.000 0.260 1055 G C -0.041 174.842 174.900 -0.030 0.000 0.977 1055 G CA 0.132 45.197 45.100 -0.058 0.000 0.641 1055 G HN 0.629 nan 8.290 nan 0.000 0.533 1056 D N 1.281 121.651 120.400 -0.051 0.000 2.419 1056 D HA 0.505 5.144 4.640 -0.002 0.000 0.236 1056 D C 0.951 177.311 176.300 0.100 0.000 1.165 1056 D CA 1.341 55.359 54.000 0.031 0.000 0.882 1056 D CB 0.590 41.410 40.800 0.034 0.000 1.201 1056 D HN 0.652 nan 8.370 nan 0.000 0.443 1057 T N 0.326 114.980 114.554 0.167 0.000 2.864 1057 T HA 0.596 4.945 4.350 -0.002 0.000 0.299 1057 T C -0.861 173.916 174.700 0.129 0.000 1.166 1057 T CA -1.183 60.996 62.100 0.131 0.000 1.007 1057 T CB 1.358 70.191 68.868 -0.059 0.000 1.219 1057 T HN 0.358 nan 8.240 nan 0.000 0.506 1058 N N 0.696 119.383 118.700 -0.023 0.000 2.500 1058 N HA 0.371 5.110 4.740 -0.002 0.000 0.291 1058 N C -1.798 173.631 175.510 -0.134 0.000 1.092 1058 N CA -0.411 52.648 53.050 0.014 0.000 0.890 1058 N CB 1.779 40.260 38.487 -0.010 0.000 1.466 1058 N HN 0.602 nan 8.380 nan 0.000 0.507 1059 Y N 0.289 120.588 120.300 -0.002 0.000 2.534 1059 Y HA 0.356 4.905 4.550 -0.001 0.000 0.329 1059 Y C 0.908 176.817 175.900 0.015 0.000 1.154 1059 Y CA -0.857 57.187 58.100 -0.093 0.000 1.192 1059 Y CB 1.032 39.467 38.460 -0.042 0.000 1.275 1059 Y HN 0.384 nan 8.280 nan 0.000 0.491 1060 N N 0.199 119.011 118.700 0.186 0.000 2.434 1060 N HA 0.146 4.884 4.740 -0.002 0.000 0.272 1060 N C 0.962 176.636 175.510 0.273 0.000 1.040 1060 N CA 0.283 53.520 53.050 0.311 0.000 0.956 1060 N CB 1.644 40.370 38.487 0.398 0.000 1.108 1060 N HN 0.875 nan 8.380 nan 0.000 0.481 1061 G N 3.512 112.423 108.800 0.183 0.000 2.505 1061 G HA2 -0.338 3.621 3.960 -0.002 0.000 0.220 1061 G HA3 -0.338 3.621 3.960 -0.002 0.000 0.220 1061 G C 1.268 176.200 174.900 0.053 0.000 1.145 1061 G CA 0.968 46.126 45.100 0.097 0.000 0.761 1061 G HN 0.730 nan 8.290 nan 0.000 0.571 1062 K N -0.466 119.964 120.400 0.049 0.000 2.113 1062 K HA -0.092 4.226 4.320 -0.002 0.000 0.208 1062 K C 1.368 177.765 176.600 -0.339 0.000 1.047 1062 K CA 1.217 57.404 56.287 -0.168 0.000 0.928 1062 K CB -0.217 32.129 32.500 -0.257 0.000 0.716 1062 K HN 0.415 nan 8.250 nan 0.000 0.446 1063 F N 0.138 120.103 119.950 0.026 0.000 2.639 1063 F HA 0.233 4.761 4.527 0.002 0.000 0.302 1063 F C 1.599 177.370 175.800 -0.047 0.000 1.097 1063 F CA -0.357 57.648 58.000 0.007 0.000 1.294 1063 F CB 0.296 39.314 39.000 0.031 0.000 1.027 1063 F HN -0.119 nan 8.300 nan 0.000 0.550 1064 K N 1.248 121.668 120.400 0.033 0.000 1.987 1064 K HA -0.135 4.184 4.320 -0.002 0.000 0.216 1064 K C 2.314 178.791 176.600 -0.206 0.000 1.051 1064 K CA 1.880 58.066 56.287 -0.169 0.000 0.942 1064 K CB -0.871 31.541 32.500 -0.146 0.000 0.722 1064 K HN 0.299 nan 8.250 nan 0.000 0.444 1065 G N -0.616 108.109 108.800 -0.126 0.000 2.848 1065 G HA2 -0.145 3.813 3.960 -0.002 0.000 0.208 1065 G HA3 -0.145 3.813 3.960 -0.002 0.000 0.208 1065 G C 1.355 176.208 174.900 -0.077 0.000 1.152 1065 G CA 0.527 45.560 45.100 -0.112 0.000 0.789 1065 G HN 0.197 nan 8.290 nan 0.000 0.531 1066 K N 0.478 120.855 120.400 -0.038 0.000 2.202 1066 K HA 0.441 4.760 4.320 -0.002 0.000 0.201 1066 K C 0.922 177.530 176.600 0.013 0.000 1.051 1066 K CA 0.775 57.068 56.287 0.010 0.000 0.977 1066 K CB 0.139 32.685 32.500 0.076 0.000 0.792 1066 K HN 0.133 nan 8.250 nan 0.000 0.469 1067 A N -0.205 122.636 122.820 0.035 0.000 2.355 1067 A HA 0.673 4.992 4.320 -0.002 0.000 0.324 1067 A C -1.121 176.487 177.584 0.039 0.000 1.117 1067 A CA -0.604 51.437 52.037 0.007 0.000 0.785 1067 A CB 1.537 20.552 19.000 0.024 0.000 1.254 1067 A HN 0.139 nan 8.150 nan 0.000 0.453 1068 T N 2.781 117.333 114.554 -0.003 0.000 2.890 1068 T HA 0.498 4.847 4.350 -0.002 0.000 0.295 1068 T C -0.618 174.080 174.700 -0.003 0.000 0.993 1068 T CA -0.150 61.985 62.100 0.058 0.000 0.979 1068 T CB 0.386 69.242 68.868 -0.020 0.000 0.967 1068 T HN 0.470 nan 8.240 nan 0.000 0.441 1069 L N 4.087 125.349 121.223 0.066 0.000 2.289 1069 L HA 0.732 5.071 4.340 -0.002 0.000 0.285 1069 L C 0.622 177.513 176.870 0.036 0.000 1.049 1069 L CA -0.696 54.104 54.840 -0.066 0.000 0.804 1069 L CB 1.261 43.221 42.059 -0.165 0.000 1.195 1069 L HN 0.716 nan 8.230 nan 0.000 0.428 1070 T N -0.234 114.371 114.554 0.084 0.000 2.841 1070 T HA 0.909 5.258 4.350 -0.002 0.000 0.296 1070 T C -0.607 174.250 174.700 0.261 0.000 1.166 1070 T CA -0.799 61.382 62.100 0.136 0.000 1.007 1070 T CB 2.407 71.330 68.868 0.092 0.000 1.253 1070 T HN 0.715 nan 8.240 nan 0.000 0.511 1071 A N 0.124 123.099 122.820 0.258 0.000 2.564 1071 A HA 0.839 5.158 4.320 -0.002 0.000 0.288 1071 A C -1.873 175.921 177.584 0.350 0.000 1.164 1071 A CA -0.657 51.595 52.037 0.359 0.000 0.712 1071 A CB 1.841 20.991 19.000 0.251 0.000 1.303 1071 A HN 0.836 nan 8.150 nan 0.000 0.418 1072 D N -0.241 120.404 120.400 0.410 0.000 2.478 1072 D HA 0.294 4.933 4.640 -0.002 0.000 0.240 1072 D C 0.230 176.718 176.300 0.314 0.000 1.364 1072 D CA -0.317 53.859 54.000 0.294 0.000 0.987 1072 D CB 1.363 42.338 40.800 0.292 0.000 1.328 1072 D HN 0.483 nan 8.370 nan 0.000 0.584 1073 K N 0.626 121.201 120.400 0.292 0.000 2.097 1073 K HA -0.102 4.216 4.320 -0.002 0.000 0.205 1073 K C 1.789 178.477 176.600 0.147 0.000 1.050 1073 K CA 1.141 57.610 56.287 0.304 0.000 0.938 1073 K CB 0.146 32.750 32.500 0.174 0.000 0.718 1073 K HN 0.354 nan 8.250 nan 0.000 0.442 1074 S N 0.462 116.216 115.700 0.090 0.000 2.474 1074 S HA -0.078 4.391 4.470 -0.002 0.000 0.235 1074 S C 1.624 176.226 174.600 0.003 0.000 0.997 1074 S CA 1.457 59.682 58.200 0.042 0.000 0.949 1074 S CB -0.040 63.183 63.200 0.037 0.000 0.766 1074 S HN 0.264 nan 8.310 nan 0.000 0.517 1075 S N -1.037 114.649 115.700 -0.022 0.000 2.666 1075 S HA 0.375 4.844 4.470 -0.002 0.000 0.239 1075 S C 0.480 174.927 174.600 -0.255 0.000 1.031 1075 S CA 0.287 58.435 58.200 -0.087 0.000 1.015 1075 S CB -0.130 63.052 63.200 -0.029 0.000 0.981 1075 S HN 0.396 nan 8.310 nan 0.000 0.547 1076 S N 1.325 116.784 115.700 -0.403 0.000 3.631 1076 S HA -0.119 4.350 4.470 -0.002 0.000 0.366 1076 S C -0.175 173.613 174.600 -1.354 0.000 0.993 1076 S CA 1.049 58.559 58.200 -1.150 0.000 1.167 1076 S CB -1.930 60.865 63.200 -0.675 0.000 0.909 1076 S HN 0.816 nan 8.310 nan 0.000 0.478 1077 T N 1.444 115.489 114.554 -0.850 0.000 2.848 1077 T HA 0.697 5.046 4.350 -0.002 0.000 0.285 1077 T C -0.073 174.511 174.700 -0.193 0.000 0.995 1077 T CA 0.034 61.819 62.100 -0.525 0.000 0.970 1077 T CB 1.876 70.475 68.868 -0.448 0.000 0.976 1077 T HN 0.504 nan 8.240 nan 0.000 0.441 1078 A N 3.095 125.880 122.820 -0.058 0.000 2.292 1078 A HA 0.800 5.119 4.320 -0.002 0.000 0.319 1078 A C -1.355 176.290 177.584 0.102 0.000 1.206 1078 A CA -0.596 51.582 52.037 0.235 0.000 0.835 1078 A CB 0.408 19.658 19.000 0.417 0.000 1.164 1078 A HN 0.800 nan 8.150 nan 0.000 0.505 1079 Y N 0.625 121.085 120.300 0.267 0.000 2.509 1079 Y HA 0.683 5.232 4.550 -0.003 0.000 0.341 1079 Y C 0.135 175.902 175.900 -0.221 0.000 1.038 1079 Y CA -0.705 57.442 58.100 0.079 0.000 1.089 1079 Y CB 2.242 40.705 38.460 0.006 0.000 1.241 1079 Y HN 0.706 nan 8.280 nan 0.000 0.468 1080 M N 3.179 122.555 119.600 -0.372 0.000 2.267 1080 M HA 0.369 4.847 4.480 -0.002 0.000 0.289 1080 M C -1.665 174.385 176.300 -0.417 0.000 1.043 1080 M CA -0.372 54.503 55.300 -0.709 0.000 0.928 1080 M CB 1.867 33.474 32.600 -1.655 0.000 1.613 1080 M HN 0.822 nan 8.290 nan 0.000 0.450 1081 Q N 4.445 124.073 119.800 -0.287 0.000 2.241 1081 Q HA 0.866 5.205 4.340 -0.002 0.000 0.262 1081 Q C -1.966 173.906 176.000 -0.214 0.000 1.014 1081 Q CA -0.778 54.901 55.803 -0.207 0.000 0.885 1081 Q CB 1.892 30.550 28.738 -0.133 0.000 1.311 1081 Q HN 0.883 nan 8.270 nan 0.000 0.461 1082 L N 1.455 122.669 121.223 -0.014 0.000 2.703 1082 L HA 0.332 4.671 4.340 -0.002 0.000 0.257 1082 L C -0.759 176.118 176.870 0.011 0.000 0.923 1082 L CA -0.764 54.078 54.840 0.003 0.000 0.936 1082 L CB 2.186 44.246 42.059 0.001 0.000 1.482 1082 L HN 0.874 nan 8.230 nan 0.000 0.432 1083 T N -3.016 111.552 114.554 0.024 0.000 2.926 1083 T HA 0.328 4.677 4.350 -0.002 0.000 0.289 1083 T C 1.077 175.799 174.700 0.036 0.000 1.054 1083 T CA 0.026 62.139 62.100 0.022 0.000 1.015 1083 T CB 1.792 70.670 68.868 0.016 0.000 1.167 1083 T HN 0.662 nan 8.240 nan 0.000 0.526 1084 S N 0.096 115.814 115.700 0.031 0.000 2.440 1084 S HA -0.118 4.351 4.470 -0.002 0.000 0.238 1084 S C 1.807 176.436 174.600 0.048 0.000 1.010 1084 S CA 1.148 59.370 58.200 0.036 0.000 0.972 1084 S CB -1.048 62.168 63.200 0.027 0.000 0.774 1084 S HN 0.593 nan 8.310 nan 0.000 0.501 1085 V N 2.127 122.069 119.914 0.047 0.000 3.141 1085 V HA -0.038 4.081 4.120 -0.002 0.000 0.265 1085 V C 1.626 177.776 176.094 0.095 0.000 1.126 1085 V CA 1.455 63.788 62.300 0.056 0.000 1.141 1085 V CB -0.596 31.248 31.823 0.036 0.000 0.743 1085 V HN 0.459 nan 8.190 nan 0.000 0.492 1086 D N -0.432 120.037 120.400 0.115 0.000 2.354 1086 D HA 0.059 4.697 4.640 -0.002 0.000 0.209 1086 D C 1.005 177.443 176.300 0.230 0.000 1.015 1086 D CA 0.239 54.361 54.000 0.203 0.000 0.867 1086 D CB 0.188 41.089 40.800 0.169 0.000 0.933 1086 D HN 0.348 nan 8.370 nan 0.000 0.520 1087 S N 0.867 116.649 115.700 0.137 0.000 2.546 1087 S HA 0.418 4.886 4.470 -0.002 0.000 0.290 1087 S C 0.391 175.046 174.600 0.091 0.000 1.262 1087 S CA -0.122 58.149 58.200 0.119 0.000 1.083 1087 S CB 0.902 64.144 63.200 0.070 0.000 0.859 1087 S HN 0.380 nan 8.310 nan 0.000 0.495 1088 A N 3.191 126.066 122.820 0.090 0.000 2.375 1088 A HA 0.611 4.930 4.320 -0.002 0.000 0.299 1088 A C -1.561 175.968 177.584 -0.091 0.000 1.044 1088 A CA -0.734 51.260 52.037 -0.071 0.000 0.585 1088 A CB 0.526 19.358 19.000 -0.280 0.000 1.438 1088 A HN 0.548 nan 8.150 nan 0.000 0.574 1089 V N 0.633 120.413 119.914 -0.223 0.000 2.459 1089 V HA 0.574 4.693 4.120 -0.002 0.000 0.295 1089 V C -1.415 174.454 176.094 -0.375 0.000 1.029 1089 V CA -0.230 61.944 62.300 -0.209 0.000 0.874 1089 V CB 1.058 32.751 31.823 -0.217 0.000 0.985 1089 V HN 0.659 nan 8.190 nan 0.000 0.438 1090 Y N 4.188 124.401 120.300 -0.144 0.000 2.335 1090 Y HA 0.667 5.215 4.550 -0.003 0.000 0.338 1090 Y C -0.307 175.542 175.900 -0.086 0.000 0.977 1090 Y CA -0.666 57.434 58.100 0.001 0.000 1.114 1090 Y CB 1.495 40.011 38.460 0.094 0.000 1.182 1090 Y HN 0.492 nan 8.280 nan 0.000 0.463 1091 F N 2.059 122.122 119.950 0.189 0.000 2.492 1091 F HA 0.612 5.137 4.527 -0.003 0.000 0.327 1091 F C 0.001 175.656 175.800 -0.242 0.000 1.079 1091 F CA -1.217 56.810 58.000 0.045 0.000 0.967 1091 F CB 1.205 40.279 39.000 0.124 0.000 1.169 1091 F HN 0.497 nan 8.300 nan 0.000 0.472 1092 c N 1.143 119.530 118.600 -0.356 0.000 2.355 1092 c HA 0.988 5.557 4.570 -0.002 0.000 0.332 1092 c C -0.334 173.377 174.090 -0.633 0.000 1.255 1092 c CA -0.866 54.870 56.329 -0.988 0.000 1.792 1092 c CB 0.164 41.851 42.510 -1.372 0.000 2.300 1092 c HN 1.056 nan 8.230 nan 0.000 0.515 1093 A N 3.396 125.774 122.820 -0.737 0.000 2.459 1093 A HA 0.800 5.119 4.320 -0.002 0.000 0.296 1093 A C -0.617 176.713 177.584 -0.424 0.000 1.039 1093 A CA -0.537 51.019 52.037 -0.802 0.000 0.698 1093 A CB 1.096 19.026 19.000 -1.782 0.000 1.261 1093 A HN 0.984 nan 8.150 nan 0.000 0.405 1094 R N 0.700 121.078 120.500 -0.204 0.000 2.532 1094 R HA 0.728 5.066 4.340 -0.002 0.000 0.272 1094 R C -0.146 176.184 176.300 0.049 0.000 1.032 1094 R CA 0.329 56.413 56.100 -0.027 0.000 1.089 1094 R CB 1.253 31.578 30.300 0.042 0.000 1.098 1094 R HN 1.009 nan 8.270 nan 0.000 0.526 1095 S N 0.096 115.861 115.700 0.109 0.000 2.556 1095 S HA 0.697 5.166 4.470 -0.002 0.000 0.271 1095 S C -0.110 174.588 174.600 0.164 0.000 1.135 1095 S CA -0.219 58.048 58.200 0.110 0.000 0.858 1095 S CB 2.243 65.492 63.200 0.081 0.000 1.114 1095 S HN 0.735 nan 8.310 nan 0.000 0.468 1096 G N 0.466 109.332 108.800 0.110 0.000 3.824 1096 G HA2 0.163 4.122 3.960 -0.002 0.000 0.198 1096 G HA3 0.163 4.122 3.960 -0.002 0.000 0.198 1096 G C 0.676 175.614 174.900 0.063 0.000 1.400 1096 G CA 0.403 45.572 45.100 0.114 0.000 0.912 1096 G HN 0.777 nan 8.290 nan 0.000 0.638 1097 L N 0.851 122.078 121.223 0.008 0.000 2.046 1097 L HA 0.389 4.728 4.340 -0.002 0.000 0.208 1097 L C 0.413 177.244 176.870 -0.065 0.000 1.077 1097 L CA 1.646 56.467 54.840 -0.032 0.000 0.747 1097 L CB -0.175 41.839 42.059 -0.075 0.000 0.896 1097 L HN 0.132 nan 8.230 nan 0.000 0.432 1098 L N 0.634 121.796 121.223 -0.102 0.000 2.372 1098 L HA 0.371 4.710 4.340 -0.002 0.000 0.273 1098 L C 0.026 176.814 176.870 -0.138 0.000 0.989 1098 L CA -0.546 54.206 54.840 -0.146 0.000 0.841 1098 L CB 1.445 43.381 42.059 -0.206 0.000 1.225 1098 L HN -0.066 nan 8.230 nan 0.000 0.414 1099 R N 4.291 124.717 120.500 -0.123 0.000 3.491 1099 R HA 0.165 4.504 4.340 -0.002 0.000 0.186 1099 R C -0.803 175.353 176.300 -0.241 0.000 1.737 1099 R CA 0.507 56.539 56.100 -0.114 0.000 1.218 1099 R CB -0.359 29.862 30.300 -0.132 0.000 1.301 1099 R HN 0.520 nan 8.270 nan 0.000 0.703 1100 M N 0.981 120.706 119.600 0.208 0.000 2.098 1100 M HA 0.108 4.587 4.480 -0.002 0.000 0.265 1100 M C -0.450 176.086 176.300 0.392 0.000 0.940 1100 M CA -0.520 54.898 55.300 0.196 0.000 1.007 1100 M CB 1.968 34.569 32.600 0.002 0.000 1.823 1100 M HN 0.161 nan 8.290 nan 0.000 0.453 1101 D N 0.540 121.001 120.400 0.102 0.000 2.350 1101 D HA 0.028 4.667 4.640 -0.002 0.000 0.213 1101 D C -0.624 175.527 176.300 -0.248 0.000 1.031 1101 D CA 0.715 54.661 54.000 -0.090 0.000 0.861 1101 D CB 0.049 40.625 40.800 -0.374 0.000 0.926 1101 D HN 0.410 nan 8.370 nan 0.000 0.520 1102 Y N -0.852 119.584 120.300 0.227 0.000 2.386 1102 Y HA 0.462 5.011 4.550 -0.002 0.000 0.334 1102 Y C -1.046 174.961 175.900 0.178 0.000 1.002 1102 Y CA -1.310 56.912 58.100 0.202 0.000 1.068 1102 Y CB 1.385 39.876 38.460 0.052 0.000 1.203 1102 Y HN -0.220 nan 8.280 nan 0.000 0.443 1103 W N 1.194 122.579 121.300 0.141 0.000 2.761 1103 W HA 0.708 5.367 4.660 -0.003 0.000 0.340 1103 W C 0.285 176.860 176.519 0.092 0.000 1.072 1103 W CA -1.252 56.141 57.345 0.081 0.000 1.215 1103 W CB 1.652 31.131 29.460 0.032 0.000 1.420 1103 W HN 0.659 nan 8.180 nan 0.000 0.519 1104 G N 1.223 110.184 108.800 0.269 0.000 2.562 1104 G HA2 0.260 4.219 3.960 -0.002 0.000 0.275 1104 G HA3 0.260 4.219 3.960 -0.002 0.000 0.275 1104 G C 0.610 175.692 174.900 0.302 0.000 1.196 1104 G CA -0.405 44.799 45.100 0.172 0.000 0.908 1104 G HN 0.512 nan 8.290 nan 0.000 0.524 1105 Q N -0.087 119.809 119.800 0.161 0.000 2.472 1105 Q HA 0.205 4.544 4.340 -0.002 0.000 0.208 1105 Q C 0.833 176.834 176.000 0.002 0.000 0.958 1105 Q CA 0.929 56.822 55.803 0.149 0.000 0.932 1105 Q CB -0.349 28.433 28.738 0.072 0.000 1.007 1105 Q HN 1.799 nan 8.270 nan 0.000 0.508 1106 G N 0.322 109.013 108.800 -0.180 0.000 2.785 1106 G HA2 -0.141 3.817 3.960 -0.002 0.000 0.686 1106 G HA3 -0.141 3.817 3.960 -0.002 0.000 0.686 1106 G C -0.907 173.813 174.900 -0.301 0.000 1.155 1106 G CA -0.217 44.484 45.100 -0.665 0.000 0.760 1106 G HN 0.208 nan 8.290 nan 0.000 0.624 1107 T N 1.104 115.535 114.554 -0.205 0.000 2.812 1107 T HA 0.643 4.991 4.350 -0.002 0.000 0.282 1107 T C 0.332 175.031 174.700 -0.002 0.000 0.990 1107 T CA 0.270 62.343 62.100 -0.045 0.000 0.960 1107 T CB 1.626 70.522 68.868 0.048 0.000 0.948 1107 T HN 1.351 nan 8.240 nan 0.000 0.438 1108 S N 3.125 118.825 115.700 -0.001 0.000 2.438 1108 S HA 0.538 5.007 4.470 -0.002 0.000 0.293 1108 S C -0.344 174.300 174.600 0.074 0.000 1.141 1108 S CA -0.589 57.630 58.200 0.032 0.000 1.080 1108 S CB 0.066 63.267 63.200 0.002 0.000 0.978 1108 S HN 0.468 nan 8.310 nan 0.000 0.479 1109 V N 5.466 125.465 119.914 0.142 0.000 2.417 1109 V HA 0.496 4.615 4.120 -0.002 0.000 0.291 1109 V C 0.110 176.267 176.094 0.104 0.000 1.024 1109 V CA -0.613 61.755 62.300 0.113 0.000 0.861 1109 V CB 1.671 33.566 31.823 0.120 0.000 0.985 1109 V HN 0.926 nan 8.190 nan 0.000 0.436 1110 T N 4.139 118.729 114.554 0.061 0.000 2.812 1110 T HA 0.461 4.809 4.350 -0.002 0.000 0.282 1110 T C -0.337 174.386 174.700 0.039 0.000 0.990 1110 T CA -0.369 61.761 62.100 0.051 0.000 0.960 1110 T CB 1.662 70.551 68.868 0.036 0.000 0.948 1110 T HN 0.327 nan 8.240 nan 0.000 0.438 1111 V N 4.491 124.430 119.914 0.041 0.000 2.334 1111 V HA 0.295 4.414 4.120 -0.002 0.000 0.267 1111 V C 0.992 177.100 176.094 0.023 0.000 1.040 1111 V CA -0.724 61.593 62.300 0.029 0.000 0.866 1111 V CB 0.534 32.376 31.823 0.033 0.000 1.019 1111 V HN 1.109 nan 8.190 nan 0.000 0.468 1112 S N 4.600 120.310 115.700 0.017 0.000 2.580 1112 S HA 0.388 4.857 4.470 -0.002 0.000 0.261 1112 S C 0.784 175.392 174.600 0.013 0.000 1.366 1112 S CA 0.182 58.390 58.200 0.014 0.000 0.996 1112 S CB 0.472 63.678 63.200 0.010 0.000 0.902 1112 S HN 1.167 nan 8.310 nan 0.000 0.566 1113 S N 0.000 115.707 115.700 0.012 0.000 2.498 1113 S HA 0.000 4.469 4.470 -0.002 0.000 0.327 1113 S CA 0.000 58.206 58.200 0.010 0.000 1.107 1113 S CB 0.000 63.206 63.200 0.010 0.000 0.593 1113 S HN 0.000 nan 8.310 nan 0.000 0.517