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 1zof_1_J DATA FIRST_RESID 1 DATA SEQUENCE MVVTKLAPDF KAPAVLGNNE VDEHFELSKN LGKNGVILFF WPKDFTFVCP DATA SEQUENCE TEIIAFDKRV KDFHEKGFNV IGVSIDSEQV HFAWKNTPVE KGGIGQVSFP DATA SEQUENCE MVADITKSIS RDYDVLFEEA IALRGAFLID KNMKVRHAVI NDLPLGRNAD DATA SEQUENCE EMLRMVDALL HFEEHGEVCP AGWRK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.294 176.300 -0.010 0.000 1.140 1 M CA 0.000 55.305 55.300 0.009 0.000 0.988 1 M CB 0.000 32.608 32.600 0.013 0.000 1.302 2 V N 2.045 121.968 119.914 0.015 0.000 2.996 2 V HA 0.192 4.312 4.120 -0.000 0.000 0.235 2 V C 0.290 176.399 176.094 0.025 0.000 1.205 2 V CA 0.293 62.579 62.300 -0.023 0.000 1.225 2 V CB 1.150 32.959 31.823 -0.023 0.000 0.995 2 V HN 0.688 nan 8.190 nan 0.000 0.484 3 V N 2.844 122.815 119.914 0.095 0.000 2.788 3 V HA 0.171 4.291 4.120 -0.000 0.000 0.307 3 V C 1.488 177.626 176.094 0.074 0.000 1.069 3 V CA 1.828 64.198 62.300 0.116 0.000 1.173 3 V CB 0.238 32.145 31.823 0.140 0.000 0.925 3 V HN 0.974 nan 8.190 nan 0.000 0.492 4 T N 1.164 115.764 114.554 0.077 0.000 7.990 4 T HA -0.216 4.134 4.350 -0.000 0.000 0.305 4 T C 0.205 174.926 174.700 0.035 0.000 2.080 4 T CA 1.331 63.465 62.100 0.057 0.000 3.423 4 T CB -1.466 67.430 68.868 0.047 0.000 1.630 4 T HN 0.651 nan 8.240 nan 0.000 0.911 5 K N 0.817 121.228 120.400 0.018 0.000 2.177 5 K HA 0.751 5.071 4.320 -0.000 0.000 0.238 5 K C 0.516 177.106 176.600 -0.017 0.000 1.015 5 K CA -0.984 55.298 56.287 -0.009 0.000 0.922 5 K CB 0.911 33.391 32.500 -0.034 0.000 1.127 5 K HN 0.241 nan 8.250 nan 0.000 0.469 6 L N 1.746 122.950 121.223 -0.032 0.000 2.485 6 L HA 0.004 4.344 4.340 -0.000 0.000 0.275 6 L C 0.215 177.042 176.870 -0.071 0.000 1.207 6 L CA -0.241 54.578 54.840 -0.036 0.000 0.855 6 L CB 0.634 42.668 42.059 -0.042 0.000 1.114 6 L HN 0.762 nan 8.230 nan 0.000 0.485 7 A N 7.111 129.907 122.820 -0.040 0.000 2.404 7 A HA 0.387 4.706 4.320 -0.000 0.000 0.273 7 A C -2.108 175.419 177.584 -0.096 0.000 1.144 7 A CA -1.234 50.773 52.037 -0.051 0.000 0.806 7 A CB -0.291 18.766 19.000 0.095 0.000 1.080 7 A HN 0.440 nan 8.150 nan 0.000 0.509 8 P HA 0.059 nan 4.420 nan 0.000 0.267 8 P C -0.546 176.773 177.300 0.031 0.000 1.209 8 P CA 0.034 63.034 63.100 -0.167 0.000 0.763 8 P CB 0.765 32.267 31.700 -0.330 0.000 0.816 9 D N 2.629 123.023 120.400 -0.010 0.000 2.411 9 D HA 0.493 5.132 4.640 -0.000 0.000 0.251 9 D C -0.479 175.854 176.300 0.055 0.000 1.201 9 D CA 0.062 54.007 54.000 -0.092 0.000 0.996 9 D CB 0.341 41.072 40.800 -0.114 0.000 1.101 9 D HN 0.288 nan 8.370 nan 0.000 0.504 10 F N -1.626 118.369 119.950 0.075 0.000 2.703 10 F HA 0.450 4.977 4.527 0.000 0.000 0.308 10 F C -1.303 174.544 175.800 0.078 0.000 1.126 10 F CA -1.188 56.863 58.000 0.085 0.000 0.959 10 F CB 1.052 40.126 39.000 0.124 0.000 1.297 10 F HN 0.175 nan 8.300 nan 0.000 0.441 11 K N 2.211 122.866 120.400 0.424 0.000 2.621 11 K HA 0.837 5.157 4.320 -0.000 0.000 0.233 11 K C -1.560 175.237 176.600 0.328 0.000 0.972 11 K CA -0.324 56.162 56.287 0.331 0.000 0.988 11 K CB 1.064 33.679 32.500 0.192 0.000 1.187 11 K HN 1.136 nan 8.250 nan 0.000 0.471 12 A N 3.600 126.641 122.820 0.368 0.000 2.437 12 A HA 0.818 5.138 4.320 -0.000 0.000 0.292 12 A C -2.854 174.819 177.584 0.148 0.000 1.173 12 A CA -1.625 50.513 52.037 0.169 0.000 0.785 12 A CB 1.410 20.417 19.000 0.012 0.000 1.351 12 A HN 0.494 nan 8.150 nan 0.000 0.431 13 P HA 0.546 nan 4.420 nan 0.000 0.290 13 P C -0.894 176.393 177.300 -0.021 0.000 1.276 13 P CA 0.034 63.128 63.100 -0.010 0.000 0.808 13 P CB 1.720 33.376 31.700 -0.073 0.000 0.966 14 A N 3.128 125.928 122.820 -0.033 0.000 2.475 14 A HA 0.548 4.868 4.320 -0.000 0.000 0.301 14 A C -0.863 176.677 177.584 -0.073 0.000 1.059 14 A CA -0.713 51.252 52.037 -0.120 0.000 0.710 14 A CB 1.479 20.207 19.000 -0.454 0.000 1.288 14 A HN 0.275 nan 8.150 nan 0.000 0.408 15 V N 3.773 123.684 119.914 -0.005 0.000 2.368 15 V HA 0.225 4.345 4.120 -0.000 0.000 0.266 15 V C 0.632 176.706 176.094 -0.032 0.000 1.045 15 V CA -0.115 62.213 62.300 0.047 0.000 0.899 15 V CB 0.097 32.019 31.823 0.164 0.000 1.006 15 V HN 0.767 nan 8.190 nan 0.000 0.470 16 L N 3.601 124.819 121.223 -0.009 0.000 2.425 16 L HA 0.257 4.597 4.340 -0.000 0.000 0.225 16 L C 2.014 178.865 176.870 -0.033 0.000 1.222 16 L CA 0.641 55.473 54.840 -0.014 0.000 0.832 16 L CB -0.170 41.915 42.059 0.044 0.000 1.238 16 L HN 0.694 nan 8.230 nan 0.000 0.533 17 G N -0.050 108.742 108.800 -0.012 0.000 2.394 17 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.215 17 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.215 17 G C 1.008 175.885 174.900 -0.037 0.000 1.165 17 G CA 0.714 45.785 45.100 -0.049 0.000 0.784 17 G HN 0.832 nan 8.290 nan 0.000 0.535 18 N N 0.068 118.773 118.700 0.009 0.000 2.501 18 N HA 0.020 4.760 4.740 -0.000 0.000 0.195 18 N C 0.856 176.387 175.510 0.034 0.000 1.213 18 N CA 0.584 53.644 53.050 0.017 0.000 0.864 18 N CB -0.165 38.344 38.487 0.038 0.000 0.999 18 N HN 0.168 nan 8.380 nan 0.000 0.454 19 N N -0.820 117.901 118.700 0.035 0.000 2.900 19 N HA -0.224 4.516 4.740 -0.000 0.000 0.240 19 N C -0.999 174.654 175.510 0.237 0.000 0.953 19 N CA 1.569 54.694 53.050 0.125 0.000 0.950 19 N CB -1.282 37.243 38.487 0.064 0.000 1.102 19 N HN 0.923 nan 8.380 nan 0.000 0.593 20 E N 0.205 120.487 120.200 0.136 0.000 2.313 20 E HA 0.402 4.752 4.350 -0.000 0.000 0.276 20 E C 0.546 177.194 176.600 0.079 0.000 1.031 20 E CA -0.792 55.673 56.400 0.108 0.000 0.857 20 E CB 1.525 31.270 29.700 0.075 0.000 1.040 20 E HN 0.138 nan 8.360 nan 0.000 0.408 21 V N 0.426 120.363 119.914 0.038 0.000 2.498 21 V HA 0.238 4.358 4.120 -0.000 0.000 0.279 21 V C -0.143 175.962 176.094 0.017 0.000 1.048 21 V CA -0.757 61.552 62.300 0.014 0.000 0.967 21 V CB 1.347 33.145 31.823 -0.042 0.000 0.988 21 V HN 0.775 nan 8.190 nan 0.000 0.473 22 D N 3.753 124.175 120.400 0.037 0.000 2.274 22 D HA 0.230 4.870 4.640 -0.000 0.000 0.239 22 D C 0.803 177.114 176.300 0.019 0.000 1.104 22 D CA -0.278 53.768 54.000 0.077 0.000 0.840 22 D CB 1.943 42.861 40.800 0.195 0.000 1.100 22 D HN 0.703 nan 8.370 nan 0.000 0.477 23 E N 2.399 122.556 120.200 -0.072 0.000 2.072 23 E HA -0.132 4.218 4.350 -0.000 0.000 0.191 23 E C 0.068 176.409 176.600 -0.432 0.000 0.985 23 E CA 1.107 57.321 56.400 -0.310 0.000 0.801 23 E CB -0.015 29.394 29.700 -0.484 0.000 0.750 23 E HN 0.597 nan 8.360 nan 0.000 0.452 24 H N -1.155 117.990 119.070 0.125 0.000 2.317 24 H HA 0.198 4.754 4.556 -0.000 0.000 0.231 24 H C -0.897 174.544 175.328 0.188 0.000 1.442 24 H CA -0.542 55.588 56.048 0.137 0.000 1.336 24 H CB -0.535 29.274 29.762 0.079 0.000 1.533 24 H HN -0.072 nan 8.280 nan 0.000 0.522 25 F N 1.854 121.892 119.950 0.147 0.000 2.504 25 F HA 0.150 4.677 4.527 -0.000 0.000 0.369 25 F C 0.263 176.171 175.800 0.180 0.000 1.082 25 F CA -0.089 58.001 58.000 0.151 0.000 1.216 25 F CB 0.471 39.568 39.000 0.161 0.000 1.108 25 F HN 0.309 nan 8.300 nan 0.000 0.554 26 E N 6.207 126.192 120.200 -0.359 0.000 2.165 26 E HA 0.134 4.484 4.350 -0.000 0.000 0.266 26 E C 0.503 176.706 176.600 -0.661 0.000 0.889 26 E CA -0.654 55.539 56.400 -0.345 0.000 0.756 26 E CB 1.700 31.272 29.700 -0.213 0.000 1.131 26 E HN 0.779 nan 8.360 nan 0.000 0.411 27 L N 3.998 124.745 121.223 -0.792 0.000 1.991 27 L HA -0.308 4.032 4.340 -0.000 0.000 0.221 27 L C 2.089 178.698 176.870 -0.436 0.000 1.079 27 L CA 2.883 57.273 54.840 -0.749 0.000 0.778 27 L CB -0.909 40.496 42.059 -1.090 0.000 0.893 27 L HN 0.650 nan 8.230 nan 0.000 0.437 28 S N -1.232 114.259 115.700 -0.349 0.000 2.399 28 S HA -0.223 4.247 4.470 -0.000 0.000 0.231 28 S C 1.809 176.288 174.600 -0.201 0.000 1.022 28 S CA 1.371 59.441 58.200 -0.217 0.000 0.983 28 S CB -0.723 62.376 63.200 -0.168 0.000 0.803 28 S HN 0.618 nan 8.310 nan 0.000 0.480 29 K N 1.420 121.672 120.400 -0.246 0.000 2.487 29 K HA 0.206 4.526 4.320 -0.000 0.000 0.192 29 K C 0.107 176.572 176.600 -0.226 0.000 1.027 29 K CA 0.154 56.319 56.287 -0.203 0.000 1.054 29 K CB -0.065 32.323 32.500 -0.187 0.000 0.824 29 K HN 0.373 nan 8.250 nan 0.000 0.510 30 N N 1.053 119.583 118.700 -0.284 0.000 2.553 30 N HA 0.153 4.893 4.740 -0.000 0.000 0.298 30 N C -0.710 174.743 175.510 -0.094 0.000 1.596 30 N CA -0.035 52.887 53.050 -0.214 0.000 0.910 30 N CB 0.904 39.143 38.487 -0.413 0.000 1.336 30 N HN 0.047 nan 8.380 nan 0.000 0.497 31 L N -0.035 121.132 121.223 -0.093 0.000 2.399 31 L HA 0.517 4.857 4.340 -0.000 0.000 0.265 31 L C 1.436 178.267 176.870 -0.065 0.000 1.089 31 L CA -0.696 54.108 54.840 -0.061 0.000 0.802 31 L CB 0.963 42.977 42.059 -0.074 0.000 1.180 31 L HN 0.080 nan 8.230 nan 0.000 0.454 32 G N 0.278 109.034 108.800 -0.073 0.000 2.588 32 G HA2 0.108 4.068 3.960 -0.000 0.000 0.278 32 G HA3 0.108 4.068 3.960 -0.000 0.000 0.278 32 G C 0.726 175.534 174.900 -0.153 0.000 1.307 32 G CA -0.290 44.745 45.100 -0.107 0.000 1.016 32 G HN 0.862 nan 8.290 nan 0.000 0.503 33 K N -1.670 118.639 120.400 -0.152 0.000 2.217 33 K HA 0.013 4.333 4.320 -0.000 0.000 0.202 33 K C 1.212 177.690 176.600 -0.204 0.000 1.051 33 K CA 1.640 57.846 56.287 -0.136 0.000 0.952 33 K CB -0.050 32.397 32.500 -0.089 0.000 0.736 33 K HN 0.477 nan 8.250 nan 0.000 0.453 34 N N 0.143 118.611 118.700 -0.388 0.000 2.205 34 N HA 0.175 4.915 4.740 -0.000 0.000 0.201 34 N C -0.003 175.046 175.510 -0.768 0.000 1.128 34 N CA -0.100 52.618 53.050 -0.555 0.000 0.867 34 N CB 1.343 39.419 38.487 -0.684 0.000 0.996 34 N HN 0.427 nan 8.380 nan 0.000 0.503 35 G N 0.138 108.601 108.800 -0.561 0.000 2.265 35 G HA2 -0.015 3.945 3.960 -0.000 0.000 0.246 35 G HA3 -0.015 3.945 3.960 -0.000 0.000 0.246 35 G C -1.595 173.260 174.900 -0.075 0.000 1.299 35 G CA -0.747 44.196 45.100 -0.263 0.000 1.117 35 G HN 0.006 nan 8.290 nan 0.000 0.485 36 V N 0.070 120.142 119.914 0.263 0.000 3.242 36 V HA 0.605 4.725 4.120 -0.000 0.000 0.298 36 V C -1.016 175.243 176.094 0.276 0.000 1.352 36 V CA -0.869 61.611 62.300 0.300 0.000 1.052 36 V CB 2.085 33.993 31.823 0.140 0.000 1.101 36 V HN 0.889 nan 8.190 nan 0.000 0.446 37 I N 3.178 123.800 120.570 0.087 0.000 2.354 37 I HA 0.448 4.618 4.170 -0.000 0.000 0.286 37 I C -0.555 175.541 176.117 -0.034 0.000 1.007 37 I CA -0.390 60.879 61.300 -0.053 0.000 1.167 37 I CB 1.170 38.939 38.000 -0.384 0.000 1.320 37 I HN 0.415 nan 8.210 nan 0.000 0.458 38 L N 9.141 130.405 121.223 0.068 0.000 2.275 38 L HA 0.621 4.961 4.340 -0.000 0.000 0.288 38 L C -0.751 176.139 176.870 0.034 0.000 1.046 38 L CA -0.109 54.733 54.840 0.003 0.000 0.805 38 L CB 0.787 42.862 42.059 0.026 0.000 1.193 38 L HN 0.422 nan 8.230 nan 0.000 0.426 39 F N 2.982 122.691 119.950 -0.401 0.000 2.599 39 F HA 0.800 5.327 4.527 -0.000 0.000 0.311 39 F C -1.479 174.126 175.800 -0.324 0.000 1.076 39 F CA -1.072 56.759 58.000 -0.282 0.000 0.937 39 F CB 1.073 39.727 39.000 -0.577 0.000 1.282 39 F HN 0.250 nan 8.300 nan 0.000 0.460 40 F N 1.150 121.103 119.950 0.005 0.000 2.613 40 F HA 0.775 5.302 4.527 -0.000 0.000 0.342 40 F C -0.993 174.943 175.800 0.228 0.000 1.066 40 F CA -1.099 56.834 58.000 -0.112 0.000 1.002 40 F CB 1.807 40.758 39.000 -0.081 0.000 1.319 40 F HN 0.811 nan 8.300 nan 0.000 0.495 41 W N -0.265 121.171 121.300 0.226 0.000 3.645 41 W HA 0.582 5.242 4.660 -0.000 0.000 0.285 41 W C -2.994 173.618 176.519 0.155 0.000 1.266 41 W CA -1.881 55.585 57.345 0.202 0.000 1.212 41 W CB 0.010 29.611 29.460 0.235 0.000 1.306 41 W HN 0.151 nan 8.180 nan 0.000 0.552 42 P HA -0.209 nan 4.420 nan 0.000 0.207 42 P C -0.529 176.838 177.300 0.112 0.000 1.115 42 P CA 2.845 66.032 63.100 0.145 0.000 0.956 42 P CB 0.164 31.945 31.700 0.136 0.000 0.774 43 K N -2.811 117.739 120.400 0.250 0.000 2.556 43 K HA 0.399 4.719 4.320 -0.000 0.000 0.274 43 K C -1.360 175.308 176.600 0.114 0.000 0.966 43 K CA -0.958 55.420 56.287 0.153 0.000 0.865 43 K CB 1.076 33.569 32.500 -0.012 0.000 1.444 43 K HN -0.259 nan 8.250 nan 0.000 0.433 44 D N 0.395 120.742 120.400 -0.089 0.000 2.371 44 D HA 0.223 4.863 4.640 -0.000 0.000 0.242 44 D C -0.031 175.615 176.300 -1.090 0.000 1.218 44 D CA -0.006 53.362 54.000 -1.053 0.000 0.945 44 D CB -0.080 40.377 40.800 -0.571 0.000 1.137 44 D HN 0.559 nan 8.370 nan 0.000 0.464 45 F N -1.153 117.618 119.950 -1.965 0.000 3.079 45 F HA -0.260 4.267 4.527 -0.000 0.000 0.274 45 F C 1.191 176.717 175.800 -0.457 0.000 0.940 45 F CA 0.636 58.097 58.000 -0.899 0.000 0.932 45 F CB -2.269 36.418 39.000 -0.520 0.000 0.891 45 F HN 0.182 nan 8.300 nan 0.000 0.722 46 T N -0.909 113.476 114.554 -0.281 0.000 2.795 46 T HA 0.167 4.517 4.350 -0.000 0.000 0.314 46 T C 1.402 176.156 174.700 0.090 0.000 1.069 46 T CA 0.147 62.164 62.100 -0.138 0.000 1.071 46 T CB 0.506 69.404 68.868 0.049 0.000 0.988 46 T HN 0.248 nan 8.240 nan 0.000 0.543 47 F N 1.191 121.192 119.950 0.086 0.000 2.530 47 F HA 0.180 4.707 4.527 -0.000 0.000 0.292 47 F C 1.677 177.527 175.800 0.083 0.000 1.109 47 F CA -0.413 57.636 58.000 0.082 0.000 1.450 47 F CB 0.207 39.241 39.000 0.057 0.000 1.114 47 F HN 0.318 nan 8.300 nan 0.000 0.560 48 V N -0.106 119.960 119.914 0.254 0.000 5.419 48 V HA 0.102 4.222 4.120 -0.000 0.000 0.270 48 V C 0.049 176.236 176.094 0.154 0.000 1.335 48 V CA -0.232 62.169 62.300 0.170 0.000 0.646 48 V CB 1.170 33.068 31.823 0.124 0.000 1.265 48 V HN 0.128 nan 8.190 nan 0.000 0.359 49 C N 0.435 119.803 119.300 0.114 0.000 2.454 49 C HA 0.524 4.984 4.460 -0.000 0.000 0.336 49 C C -1.967 173.078 174.990 0.092 0.000 1.189 49 C CA -0.596 58.477 59.018 0.092 0.000 1.877 49 C CB 0.822 28.590 27.740 0.046 0.000 2.348 49 C HN 0.708 nan 8.230 nan 0.000 0.508 50 P HA 0.039 nan 4.420 nan 0.000 0.253 50 P C 1.371 178.636 177.300 -0.059 0.000 1.508 50 P CA 0.521 63.607 63.100 -0.024 0.000 0.883 50 P CB -0.179 31.400 31.700 -0.200 0.000 1.519 51 T N -2.019 112.527 114.554 -0.014 0.000 2.634 51 T HA -0.362 3.987 4.350 -0.000 0.000 0.256 51 T C 1.636 176.309 174.700 -0.047 0.000 1.131 51 T CA 1.605 63.687 62.100 -0.030 0.000 1.149 51 T CB -0.905 67.961 68.868 -0.003 0.000 0.849 51 T HN 0.112 nan 8.240 nan 0.000 0.457 52 E N 1.442 121.653 120.200 0.018 0.000 2.007 52 E HA -0.100 4.250 4.350 -0.000 0.000 0.203 52 E C 2.362 178.993 176.600 0.052 0.000 1.020 52 E CA 1.682 58.137 56.400 0.093 0.000 0.845 52 E CB -0.655 29.223 29.700 0.296 0.000 0.779 52 E HN 0.644 nan 8.360 nan 0.000 0.466 53 I N 1.224 121.787 120.570 -0.012 0.000 2.300 53 I HA -0.281 3.889 4.170 -0.000 0.000 0.252 53 I C 2.422 178.521 176.117 -0.030 0.000 1.119 53 I CA 1.101 62.370 61.300 -0.051 0.000 1.384 53 I CB -0.588 37.129 38.000 -0.472 0.000 1.062 53 I HN 0.116 nan 8.210 nan 0.000 0.426 54 I N 0.172 120.676 120.570 -0.109 0.000 2.094 54 I HA -0.291 3.879 4.170 -0.000 0.000 0.234 54 I C 2.757 178.813 176.117 -0.102 0.000 1.063 54 I CA 1.387 62.623 61.300 -0.106 0.000 1.328 54 I CB -0.788 37.143 38.000 -0.115 0.000 1.058 54 I HN 0.210 nan 8.210 nan 0.000 0.400 55 A N 1.045 123.767 122.820 -0.163 0.000 1.896 55 A HA -0.295 4.024 4.320 -0.000 0.000 0.220 55 A C 2.166 179.567 177.584 -0.305 0.000 1.206 55 A CA 2.179 54.060 52.037 -0.260 0.000 0.647 55 A CB -1.349 17.430 19.000 -0.369 0.000 0.828 55 A HN 0.375 nan 8.150 nan 0.000 0.455 56 F N -0.153 119.612 119.950 -0.308 0.000 2.134 56 F HA -0.138 4.389 4.527 -0.000 0.000 0.299 56 F C 2.126 177.789 175.800 -0.229 0.000 1.097 56 F CA 1.855 59.595 58.000 -0.434 0.000 1.264 56 F CB -0.648 37.692 39.000 -1.100 0.000 1.001 56 F HN 0.404 nan 8.300 nan 0.000 0.479 57 D N -0.140 120.344 120.400 0.141 0.000 2.218 57 D HA -0.142 4.497 4.640 -0.000 0.000 0.204 57 D C 1.836 178.195 176.300 0.098 0.000 0.976 57 D CA 1.003 55.168 54.000 0.275 0.000 0.853 57 D CB 0.060 41.017 40.800 0.261 0.000 0.939 57 D HN -0.075 nan 8.370 nan 0.000 0.481 58 K N -0.127 120.278 120.400 0.008 0.000 2.366 58 K HA 0.058 4.378 4.320 -0.000 0.000 0.198 58 K C 1.559 178.129 176.600 -0.050 0.000 1.044 58 K CA 0.441 56.705 56.287 -0.038 0.000 0.973 58 K CB 0.154 32.607 32.500 -0.078 0.000 0.767 58 K HN 0.112 nan 8.250 nan 0.000 0.475 59 R N 0.074 120.565 120.500 -0.015 0.000 2.335 59 R HA 0.040 4.380 4.340 -0.000 0.000 0.210 59 R C 1.948 178.320 176.300 0.120 0.000 0.892 59 R CA 0.266 56.346 56.100 -0.034 0.000 1.048 59 R CB -0.552 29.701 30.300 -0.079 0.000 1.067 59 R HN 0.058 nan 8.270 nan 0.000 0.524 60 V N -0.401 119.605 119.914 0.155 0.000 2.311 60 V HA -0.351 3.769 4.120 -0.000 0.000 0.256 60 V C 1.575 177.534 176.094 -0.225 0.000 1.077 60 V CA 1.724 64.062 62.300 0.064 0.000 1.067 60 V CB -0.360 31.487 31.823 0.039 0.000 0.659 60 V HN 0.068 nan 8.190 nan 0.000 0.451 61 K N 0.461 120.759 120.400 -0.170 0.000 2.062 61 K HA -0.051 4.269 4.320 -0.000 0.000 0.205 61 K C 1.937 178.509 176.600 -0.047 0.000 1.051 61 K CA 1.556 57.749 56.287 -0.157 0.000 0.941 61 K CB -0.867 31.589 32.500 -0.073 0.000 0.719 61 K HN 0.632 nan 8.250 nan 0.000 0.440 62 D N 0.415 120.759 120.400 -0.092 0.000 2.117 62 D HA -0.138 4.502 4.640 -0.000 0.000 0.197 62 D C 1.960 178.197 176.300 -0.104 0.000 0.987 62 D CA 0.990 54.898 54.000 -0.153 0.000 0.829 62 D CB -0.273 40.339 40.800 -0.315 0.000 0.961 62 D HN 0.098 nan 8.370 nan 0.000 0.460 63 F N 1.006 120.989 119.950 0.054 0.000 2.146 63 F HA -0.123 4.404 4.527 -0.000 0.000 0.298 63 F C 2.518 178.511 175.800 0.323 0.000 1.096 63 F CA 0.931 59.034 58.000 0.171 0.000 1.275 63 F CB -0.683 38.424 39.000 0.178 0.000 1.008 63 F HN 0.036 nan 8.300 nan 0.000 0.480 64 H N 0.318 119.578 119.070 0.317 0.000 2.352 64 H HA -0.138 4.418 4.556 -0.000 0.000 0.299 64 H C 2.034 177.464 175.328 0.170 0.000 1.097 64 H CA 1.577 57.757 56.048 0.220 0.000 1.311 64 H CB -0.762 29.095 29.762 0.160 0.000 1.377 64 H HN 0.361 nan 8.280 nan 0.000 0.504 65 E N 0.278 120.639 120.200 0.268 0.000 2.209 65 E HA -0.129 4.221 4.350 -0.000 0.000 0.196 65 E C 1.363 178.064 176.600 0.167 0.000 0.993 65 E CA 0.695 57.192 56.400 0.162 0.000 0.819 65 E CB 0.156 29.910 29.700 0.088 0.000 0.745 65 E HN 0.266 nan 8.360 nan 0.000 0.477 66 K N -0.524 120.021 120.400 0.242 0.000 2.404 66 K HA 0.087 4.407 4.320 -0.000 0.000 0.194 66 K C 1.040 177.872 176.600 0.386 0.000 1.023 66 K CA 0.617 57.087 56.287 0.305 0.000 1.094 66 K CB 1.012 33.715 32.500 0.338 0.000 0.841 66 K HN 0.261 nan 8.250 nan 0.000 0.523 67 G N 1.225 110.189 108.800 0.273 0.000 2.141 67 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.242 67 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.242 67 G C -0.136 174.725 174.900 -0.065 0.000 0.982 67 G CA -0.221 44.919 45.100 0.067 0.000 0.662 67 G HN 0.231 nan 8.290 nan 0.000 0.527 68 F N 0.624 120.695 119.950 0.201 0.000 2.492 68 F HA 0.551 5.078 4.527 -0.000 0.000 0.327 68 F C 0.676 176.605 175.800 0.215 0.000 1.079 68 F CA -0.909 57.202 58.000 0.184 0.000 0.967 68 F CB 1.504 40.636 39.000 0.219 0.000 1.169 68 F HN 0.011 nan 8.300 nan 0.000 0.472 69 N N 0.123 119.001 118.700 0.295 0.000 2.443 69 N HA 0.673 5.413 4.740 -0.000 0.000 0.293 69 N C -1.684 173.933 175.510 0.178 0.000 1.159 69 N CA -0.846 52.361 53.050 0.262 0.000 0.904 69 N CB 2.216 40.797 38.487 0.157 0.000 1.214 69 N HN 0.142 nan 8.380 nan 0.000 0.513 70 V N 2.223 122.247 119.914 0.184 0.000 2.417 70 V HA 0.497 4.617 4.120 -0.000 0.000 0.291 70 V C -0.326 175.826 176.094 0.096 0.000 1.024 70 V CA -0.499 61.792 62.300 -0.014 0.000 0.861 70 V CB 1.119 32.849 31.823 -0.156 0.000 0.985 70 V HN 0.521 nan 8.190 nan 0.000 0.436 71 I N 3.808 124.400 120.570 0.036 0.000 2.500 71 I HA 0.611 4.781 4.170 -0.000 0.000 0.286 71 I C 0.444 176.384 176.117 -0.295 0.000 1.063 71 I CA -0.304 61.018 61.300 0.038 0.000 1.062 71 I CB 2.052 40.154 38.000 0.169 0.000 1.223 71 I HN 0.728 nan 8.210 nan 0.000 0.435 72 G N 4.910 113.435 108.800 -0.457 0.000 2.400 72 G HA2 0.706 4.666 3.960 -0.000 0.000 0.333 72 G HA3 0.706 4.666 3.960 -0.000 0.000 0.333 72 G C -0.935 173.540 174.900 -0.708 0.000 1.143 72 G CA -0.589 43.800 45.100 -1.184 0.000 0.914 72 G HN 0.509 nan 8.290 nan 0.000 0.480 73 V N -0.728 118.526 119.914 -1.100 0.000 3.007 73 V HA 0.943 5.063 4.120 -0.000 0.000 0.311 73 V C -0.573 174.782 176.094 -1.232 0.000 1.120 73 V CA -0.501 61.208 62.300 -0.984 0.000 0.980 73 V CB 1.759 33.017 31.823 -0.941 0.000 1.033 73 V HN 1.223 nan 8.190 nan 0.000 0.429 74 S N 2.585 117.788 115.700 -0.828 0.000 2.556 74 S HA 0.550 5.020 4.470 -0.000 0.000 0.271 74 S C 0.240 174.643 174.600 -0.329 0.000 1.135 74 S CA -0.101 57.653 58.200 -0.743 0.000 0.858 74 S CB 1.588 64.256 63.200 -0.888 0.000 1.114 74 S HN 1.875 nan 8.310 nan 0.000 0.468 75 I N 0.448 120.882 120.570 -0.226 0.000 3.369 75 I HA 0.319 4.488 4.170 -0.000 0.000 0.288 75 I C 0.254 176.278 176.117 -0.155 0.000 1.321 75 I CA 0.257 61.467 61.300 -0.148 0.000 1.358 75 I CB -0.831 37.119 38.000 -0.083 0.000 1.038 75 I HN 0.354 nan 8.210 nan 0.000 0.516 76 D N 1.633 121.921 120.400 -0.186 0.000 2.283 76 D HA 0.226 4.866 4.640 -0.000 0.000 0.248 76 D C 0.530 176.607 176.300 -0.371 0.000 1.072 76 D CA 0.177 54.059 54.000 -0.196 0.000 0.929 76 D CB 1.556 42.318 40.800 -0.065 0.000 1.182 76 D HN 0.395 nan 8.370 nan 0.000 0.433 77 S N 0.708 116.257 115.700 -0.251 0.000 2.606 77 S HA -0.036 4.434 4.470 -0.000 0.000 0.257 77 S C 1.243 175.634 174.600 -0.347 0.000 1.327 77 S CA -0.361 57.693 58.200 -0.243 0.000 0.984 77 S CB 0.920 64.048 63.200 -0.121 0.000 0.941 77 S HN 0.535 nan 8.310 nan 0.000 0.576 78 E N 0.591 120.664 120.200 -0.212 0.000 2.285 78 E HA -0.157 4.193 4.350 -0.000 0.000 0.194 78 E C 1.518 178.148 176.600 0.050 0.000 0.997 78 E CA 0.597 56.938 56.400 -0.098 0.000 0.845 78 E CB -0.457 29.215 29.700 -0.047 0.000 0.782 78 E HN 0.766 nan 8.360 nan 0.000 0.491 79 Q N 1.422 121.228 119.800 0.010 0.000 2.020 79 Q HA -0.087 4.253 4.340 -0.000 0.000 0.202 79 Q C 2.551 178.682 176.000 0.218 0.000 0.982 79 Q CA 1.680 57.525 55.803 0.069 0.000 0.838 79 Q CB -1.320 27.430 28.738 0.020 0.000 0.899 79 Q HN 0.329 nan 8.270 nan 0.000 0.423 80 V N 1.254 121.277 119.914 0.180 0.000 2.594 80 V HA -0.240 3.880 4.120 -0.000 0.000 0.253 80 V C 2.067 178.440 176.094 0.466 0.000 1.069 80 V CA 1.844 64.339 62.300 0.326 0.000 1.082 80 V CB -0.490 31.470 31.823 0.228 0.000 0.680 80 V HN 0.248 nan 8.190 nan 0.000 0.469 81 H N -0.357 118.874 119.070 0.267 0.000 2.270 81 H HA -0.110 4.446 4.556 -0.000 0.000 0.299 81 H C 1.924 177.432 175.328 0.300 0.000 1.077 81 H CA 2.182 58.400 56.048 0.284 0.000 1.294 81 H CB -0.944 28.941 29.762 0.204 0.000 1.371 81 H HN 0.580 nan 8.280 nan 0.000 0.491 82 F N 1.032 121.136 119.950 0.256 0.000 2.063 82 F HA -0.292 4.235 4.527 -0.000 0.000 0.298 82 F C 2.539 178.452 175.800 0.188 0.000 1.109 82 F CA 1.783 59.875 58.000 0.153 0.000 1.212 82 F CB -0.675 38.393 39.000 0.115 0.000 0.973 82 F HN 0.184 nan 8.300 nan 0.000 0.480 83 A N 0.130 123.258 122.820 0.513 0.000 1.859 83 A HA -0.320 4.000 4.320 -0.000 0.000 0.218 83 A C 2.113 179.987 177.584 0.482 0.000 1.209 83 A CA 1.959 54.293 52.037 0.495 0.000 0.639 83 A CB -1.970 17.402 19.000 0.620 0.000 0.835 83 A HN 0.706 nan 8.150 nan 0.000 0.450 84 W N 0.680 122.024 121.300 0.074 0.000 2.325 84 W HA -0.172 4.488 4.660 0.000 0.000 0.299 84 W C 2.253 178.612 176.519 -0.268 0.000 1.215 84 W CA 1.851 58.887 57.345 -0.516 0.000 1.244 84 W CB -0.423 28.550 29.460 -0.812 0.000 1.140 84 W HN 0.399 nan 8.180 nan 0.000 0.523 85 K N -0.564 119.796 120.400 -0.067 0.000 2.097 85 K HA -0.130 4.190 4.320 -0.000 0.000 0.205 85 K C 1.598 178.063 176.600 -0.225 0.000 1.050 85 K CA 1.387 57.525 56.287 -0.248 0.000 0.938 85 K CB -0.303 32.032 32.500 -0.276 0.000 0.718 85 K HN 0.080 nan 8.250 nan 0.000 0.442 86 N N 0.086 118.674 118.700 -0.188 0.000 2.398 86 N HA -0.028 4.712 4.740 -0.000 0.000 0.188 86 N C -0.325 175.179 175.510 -0.011 0.000 1.122 86 N CA 0.437 53.395 53.050 -0.153 0.000 0.866 86 N CB 0.635 38.981 38.487 -0.234 0.000 0.970 86 N HN 0.014 nan 8.380 nan 0.000 0.462 87 T N 3.239 117.844 114.554 0.085 0.000 2.794 87 T HA 0.221 4.571 4.350 -0.000 0.000 0.296 87 T C -2.446 172.297 174.700 0.072 0.000 0.949 87 T CA -1.111 61.088 62.100 0.165 0.000 1.101 87 T CB 1.567 70.677 68.868 0.404 0.000 0.905 87 T HN -0.043 nan 8.240 nan 0.000 0.516 88 P HA -0.044 nan 4.420 nan 0.000 0.262 88 P C 1.404 178.715 177.300 0.018 0.000 1.182 88 P CA -0.124 62.985 63.100 0.016 0.000 0.761 88 P CB 0.360 32.075 31.700 0.025 0.000 0.795 89 V N 3.143 123.040 119.914 -0.027 0.000 2.313 89 V HA -0.316 3.804 4.120 -0.000 0.000 0.253 89 V C 1.728 177.824 176.094 0.004 0.000 1.070 89 V CA 2.313 64.589 62.300 -0.040 0.000 1.057 89 V CB -1.259 30.522 31.823 -0.070 0.000 0.653 89 V HN 0.577 nan 8.190 nan 0.000 0.450 90 E N 1.397 121.604 120.200 0.011 0.000 2.208 90 E HA -0.201 4.149 4.350 -0.000 0.000 0.193 90 E C 1.827 178.457 176.600 0.051 0.000 0.988 90 E CA 1.268 57.682 56.400 0.024 0.000 0.828 90 E CB -0.522 29.186 29.700 0.014 0.000 0.763 90 E HN 0.711 nan 8.360 nan 0.000 0.478 91 K N 0.373 120.814 120.400 0.067 0.000 2.522 91 K HA 0.145 4.465 4.320 -0.000 0.000 0.194 91 K C 0.811 177.506 176.600 0.158 0.000 1.026 91 K CA 0.428 56.773 56.287 0.097 0.000 1.119 91 K CB 0.187 32.745 32.500 0.096 0.000 0.856 91 K HN 0.375 nan 8.250 nan 0.000 0.513 92 G N 0.670 109.565 108.800 0.159 0.000 2.234 92 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.235 92 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.235 92 G C 0.610 175.695 174.900 0.308 0.000 0.997 92 G CA -0.268 44.978 45.100 0.244 0.000 0.623 92 G HN 0.531 nan 8.290 nan 0.000 0.514 93 G N -0.419 108.522 108.800 0.236 0.000 2.785 93 G HA2 0.378 4.338 3.960 -0.000 0.000 0.256 93 G HA3 0.378 4.338 3.960 -0.000 0.000 0.256 93 G C 0.903 175.680 174.900 -0.204 0.000 1.248 93 G CA 0.572 45.759 45.100 0.146 0.000 0.914 93 G HN 0.736 nan 8.290 nan 0.000 0.580 94 I N -0.364 119.866 120.570 -0.567 0.000 4.187 94 I HA 0.374 4.544 4.170 -0.000 0.000 0.326 94 I C 1.315 177.142 176.117 -0.484 0.000 1.302 94 I CA 1.295 62.096 61.300 -0.832 0.000 1.196 94 I CB -0.273 36.787 38.000 -1.566 0.000 1.095 94 I HN 1.183 nan 8.210 nan 0.000 0.411 95 G N 1.307 109.905 108.800 -0.336 0.000 2.731 95 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.686 95 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.686 95 G C -0.144 174.587 174.900 -0.281 0.000 1.395 95 G CA -0.584 44.369 45.100 -0.246 0.000 0.870 95 G HN 0.185 nan 8.290 nan 0.000 0.591 96 Q N 0.620 120.286 119.800 -0.222 0.000 2.684 96 Q HA 0.230 4.570 4.340 -0.000 0.000 0.233 96 Q C 1.533 177.392 176.000 -0.235 0.000 1.352 96 Q CA 0.530 56.197 55.803 -0.227 0.000 0.872 96 Q CB -0.259 28.378 28.738 -0.168 0.000 1.674 96 Q HN 1.185 nan 8.270 nan 0.000 0.558 97 V N 0.258 119.969 119.914 -0.337 0.000 3.287 97 V HA 0.022 4.142 4.120 -0.000 0.000 0.306 97 V C 1.138 177.043 176.094 -0.316 0.000 1.103 97 V CA 0.609 62.682 62.300 -0.377 0.000 1.159 97 V CB 0.999 32.392 31.823 -0.716 0.000 1.036 97 V HN 0.615 nan 8.190 nan 0.000 0.487 98 S N 0.763 116.359 115.700 -0.174 0.000 2.556 98 S HA 0.333 4.803 4.470 -0.000 0.000 0.216 98 S C 0.063 174.722 174.600 0.099 0.000 0.970 98 S CA -0.239 57.949 58.200 -0.019 0.000 0.912 98 S CB -0.809 62.427 63.200 0.059 0.000 0.790 98 S HN 0.987 nan 8.310 nan 0.000 0.504 99 F N -0.425 119.546 119.950 0.034 0.000 2.575 99 F HA 0.898 5.425 4.527 -0.000 0.000 0.330 99 F C -3.420 172.385 175.800 0.009 0.000 1.056 99 F CA -3.420 54.622 58.000 0.070 0.000 0.964 99 F CB -0.059 39.010 39.000 0.115 0.000 1.258 99 F HN -0.285 nan 8.300 nan 0.000 0.484 100 P HA 0.307 nan 4.420 nan 0.000 0.275 100 P C -1.043 176.258 177.300 0.003 0.000 1.227 100 P CA -0.068 63.002 63.100 -0.049 0.000 0.781 100 P CB 0.807 32.355 31.700 -0.253 0.000 0.906 101 M N 2.054 121.581 119.600 -0.121 0.000 2.181 101 M HA 0.330 4.810 4.480 -0.000 0.000 0.323 101 M C -0.850 175.409 176.300 -0.067 0.000 1.004 101 M CA -0.865 54.389 55.300 -0.076 0.000 0.941 101 M CB 1.858 34.331 32.600 -0.212 0.000 1.579 101 M HN -0.029 nan 8.290 nan 0.000 0.427 102 V N 2.399 122.230 119.914 -0.138 0.000 2.539 102 V HA 0.582 4.702 4.120 -0.000 0.000 0.292 102 V C 0.283 176.333 176.094 -0.073 0.000 1.045 102 V CA -0.755 61.446 62.300 -0.165 0.000 0.945 102 V CB 1.563 33.184 31.823 -0.337 0.000 0.993 102 V HN 0.911 nan 8.190 nan 0.000 0.464 103 A N 2.452 125.191 122.820 -0.134 0.000 2.621 103 A HA 0.366 4.686 4.320 -0.000 0.000 0.329 103 A C 0.330 177.778 177.584 -0.226 0.000 1.458 103 A CA -0.300 51.588 52.037 -0.249 0.000 1.052 103 A CB -0.306 18.537 19.000 -0.261 0.000 1.142 103 A HN 0.838 nan 8.150 nan 0.000 0.523 104 D N 2.886 123.139 120.400 -0.244 0.000 3.032 104 D HA 0.034 4.674 4.640 -0.000 0.000 0.241 104 D C 1.044 177.261 176.300 -0.138 0.000 1.196 104 D CA -0.261 53.622 54.000 -0.194 0.000 0.927 104 D CB -0.403 40.291 40.800 -0.177 0.000 1.129 104 D HN 0.445 nan 8.370 nan 0.000 0.458 105 I N 0.789 121.278 120.570 -0.135 0.000 2.236 105 I HA -0.272 3.898 4.170 -0.000 0.000 0.249 105 I C 2.043 178.118 176.117 -0.070 0.000 1.102 105 I CA 1.966 63.203 61.300 -0.106 0.000 1.365 105 I CB -0.350 37.593 38.000 -0.095 0.000 1.051 105 I HN 0.352 nan 8.210 nan 0.000 0.420 106 T N -3.004 111.517 114.554 -0.055 0.000 3.144 106 T HA 0.117 4.467 4.350 -0.000 0.000 0.249 106 T C 0.975 175.658 174.700 -0.028 0.000 1.089 106 T CA 0.086 62.166 62.100 -0.034 0.000 0.989 106 T CB -0.380 68.476 68.868 -0.020 0.000 0.992 106 T HN 0.507 nan 8.240 nan 0.000 0.540 107 K N 0.616 120.994 120.400 -0.037 0.000 3.274 107 K HA -0.260 4.060 4.320 -0.000 0.000 0.305 107 K C 1.579 178.179 176.600 -0.001 0.000 1.225 107 K CA 0.956 57.230 56.287 -0.022 0.000 0.904 107 K CB -2.490 29.999 32.500 -0.019 0.000 1.227 107 K HN 0.711 nan 8.250 nan 0.000 0.453 108 S N 0.820 116.521 115.700 0.002 0.000 2.348 108 S HA -0.124 4.346 4.470 -0.000 0.000 0.221 108 S C 1.860 176.500 174.600 0.067 0.000 1.033 108 S CA 1.288 59.504 58.200 0.027 0.000 1.010 108 S CB -0.300 62.919 63.200 0.032 0.000 0.891 108 S HN 0.374 nan 8.310 nan 0.000 0.442 109 I N 2.158 122.773 120.570 0.076 0.000 2.151 109 I HA -0.200 3.970 4.170 -0.000 0.000 0.243 109 I C 2.822 179.111 176.117 0.287 0.000 1.080 109 I CA 1.601 63.015 61.300 0.189 0.000 1.339 109 I CB -0.848 37.150 38.000 -0.003 0.000 1.039 109 I HN 0.340 nan 8.210 nan 0.000 0.409 110 S N 0.170 115.979 115.700 0.181 0.000 2.383 110 S HA -0.190 4.280 4.470 -0.000 0.000 0.229 110 S C 2.071 176.668 174.600 -0.005 0.000 1.030 110 S CA 1.214 59.435 58.200 0.034 0.000 1.002 110 S CB -0.350 62.855 63.200 0.008 0.000 0.829 110 S HN 0.357 nan 8.310 nan 0.000 0.467 111 R N 0.915 121.430 120.500 0.026 0.000 2.073 111 R HA -0.101 4.239 4.340 -0.000 0.000 0.234 111 R C 1.803 178.100 176.300 -0.004 0.000 1.134 111 R CA 1.641 57.742 56.100 0.002 0.000 0.952 111 R CB -0.342 29.959 30.300 0.001 0.000 0.850 111 R HN 0.269 nan 8.270 nan 0.000 0.433 112 D N -0.600 119.815 120.400 0.025 0.000 2.133 112 D HA -0.191 4.449 4.640 -0.000 0.000 0.195 112 D C 1.253 177.427 176.300 -0.211 0.000 0.997 112 D CA 1.428 55.391 54.000 -0.062 0.000 0.840 112 D CB -0.149 40.642 40.800 -0.015 0.000 0.947 112 D HN 0.305 nan 8.370 nan 0.000 0.452 113 Y N -0.067 120.154 120.300 -0.131 0.000 2.490 113 Y HA 0.072 4.622 4.550 -0.000 0.000 0.281 113 Y C 0.317 176.113 175.900 -0.172 0.000 1.174 113 Y CA 0.101 58.045 58.100 -0.260 0.000 1.295 113 Y CB 0.204 38.407 38.460 -0.428 0.000 1.062 113 Y HN -0.155 nan 8.280 nan 0.000 0.522 114 D N -0.437 119.948 120.400 -0.024 0.000 2.716 114 D HA -0.154 4.486 4.640 -0.000 0.000 0.239 114 D C 0.384 176.687 176.300 0.005 0.000 1.125 114 D CA 1.026 55.020 54.000 -0.010 0.000 0.681 114 D CB -0.961 39.839 40.800 0.001 0.000 1.070 114 D HN 0.265 nan 8.370 nan 0.000 0.432 115 V N -2.641 117.232 119.914 -0.069 0.000 3.432 115 V HA 0.330 4.450 4.120 -0.000 0.000 0.298 115 V C 0.895 176.968 176.094 -0.035 0.000 1.464 115 V CA -0.548 61.701 62.300 -0.086 0.000 1.046 115 V CB 0.586 32.227 31.823 -0.304 0.000 0.887 115 V HN 0.328 nan 8.190 nan 0.000 0.441 116 L N 2.562 123.768 121.223 -0.028 0.000 2.500 116 L HA 0.369 4.709 4.340 -0.000 0.000 0.272 116 L C -0.557 176.359 176.870 0.077 0.000 1.149 116 L CA 0.345 55.196 54.840 0.019 0.000 0.897 116 L CB 0.582 42.637 42.059 -0.007 0.000 1.178 116 L HN 0.476 nan 8.230 nan 0.000 0.473 117 F N 5.340 125.273 119.950 -0.029 0.000 2.410 117 F HA 0.241 4.768 4.527 -0.000 0.000 0.349 117 F C 1.053 176.846 175.800 -0.012 0.000 1.117 117 F CA -0.413 57.577 58.000 -0.015 0.000 1.104 117 F CB 0.333 39.330 39.000 -0.005 0.000 1.122 117 F HN 0.748 nan 8.300 nan 0.000 0.483 118 E N 4.765 124.515 120.200 -0.749 0.000 2.199 118 E HA -0.302 4.048 4.350 -0.000 0.000 0.208 118 E C 0.011 176.488 176.600 -0.205 0.000 1.310 118 E CA 0.833 56.910 56.400 -0.539 0.000 0.709 118 E CB -0.823 28.453 29.700 -0.707 0.000 1.127 118 E HN 0.705 nan 8.360 nan 0.000 0.354 119 E N -4.067 116.054 120.200 -0.132 0.000 2.971 119 E HA -0.379 3.971 4.350 -0.000 0.000 0.271 119 E C 0.596 177.179 176.600 -0.029 0.000 1.053 119 E CA 1.389 57.750 56.400 -0.065 0.000 0.817 119 E CB -1.541 28.119 29.700 -0.067 0.000 1.410 119 E HN 0.644 nan 8.360 nan 0.000 0.445 120 A N -0.188 122.633 122.820 0.003 0.000 2.008 120 A HA 0.489 4.809 4.320 -0.000 0.000 0.201 120 A C 1.074 178.687 177.584 0.047 0.000 1.794 120 A CA 0.618 52.673 52.037 0.031 0.000 0.952 120 A CB 0.517 19.549 19.000 0.054 0.000 1.147 120 A HN 0.243 nan 8.150 nan 0.000 0.589 121 I N -3.428 117.207 120.570 0.108 0.000 2.934 121 I HA 0.835 5.005 4.170 -0.000 0.000 0.306 121 I C -0.106 176.076 176.117 0.108 0.000 1.110 121 I CA -1.342 60.007 61.300 0.082 0.000 1.019 121 I CB 2.126 40.168 38.000 0.070 0.000 1.227 121 I HN 0.201 nan 8.210 nan 0.000 0.434 122 A N 3.818 126.669 122.820 0.052 0.000 2.388 122 A HA 0.573 4.893 4.320 -0.000 0.000 0.257 122 A C -0.196 177.427 177.584 0.064 0.000 1.095 122 A CA -0.276 51.790 52.037 0.049 0.000 0.791 122 A CB 0.355 19.403 19.000 0.080 0.000 1.029 122 A HN 0.607 nan 8.150 nan 0.000 0.489 123 L N 0.947 122.194 121.223 0.041 0.000 2.475 123 L HA 0.278 4.618 4.340 -0.000 0.000 0.250 123 L C 1.065 177.996 176.870 0.102 0.000 1.224 123 L CA 0.499 55.358 54.840 0.032 0.000 0.821 123 L CB 0.169 42.239 42.059 0.019 0.000 1.141 123 L HN 0.711 nan 8.230 nan 0.000 0.494 124 R N 0.416 120.979 120.500 0.106 0.000 2.408 124 R HA 0.518 4.858 4.340 -0.000 0.000 0.308 124 R C -0.188 176.194 176.300 0.137 0.000 1.210 124 R CA -0.116 56.098 56.100 0.190 0.000 1.115 124 R CB 0.124 30.522 30.300 0.164 0.000 1.127 124 R HN 0.741 nan 8.270 nan 0.000 0.523 125 G N 0.359 109.264 108.800 0.174 0.000 2.574 125 G HA2 0.758 4.718 3.960 -0.000 0.000 0.299 125 G HA3 0.758 4.718 3.960 -0.000 0.000 0.299 125 G C -1.535 173.374 174.900 0.014 0.000 1.298 125 G CA -0.598 44.495 45.100 -0.012 0.000 0.952 125 G HN 0.525 nan 8.290 nan 0.000 0.477 126 A N -0.001 122.625 122.820 -0.324 0.000 2.475 126 A HA 0.868 5.188 4.320 -0.000 0.000 0.301 126 A C -1.768 175.434 177.584 -0.637 0.000 1.059 126 A CA -0.625 51.278 52.037 -0.222 0.000 0.710 126 A CB 1.287 20.325 19.000 0.063 0.000 1.288 126 A HN 0.608 nan 8.150 nan 0.000 0.408 127 F N 0.812 120.821 119.950 0.099 0.000 2.529 127 F HA 0.497 5.024 4.527 -0.000 0.000 0.320 127 F C -0.118 175.734 175.800 0.087 0.000 1.118 127 F CA -0.520 57.535 58.000 0.091 0.000 0.915 127 F CB 2.156 41.270 39.000 0.191 0.000 1.161 127 F HN 0.496 nan 8.300 nan 0.000 0.445 128 L N 5.135 126.519 121.223 0.267 0.000 2.261 128 L HA 0.521 4.861 4.340 -0.000 0.000 0.289 128 L C -0.904 176.146 176.870 0.301 0.000 1.059 128 L CA -0.174 54.813 54.840 0.245 0.000 0.816 128 L CB 0.141 42.344 42.059 0.239 0.000 1.191 128 L HN 0.559 nan 8.230 nan 0.000 0.431 129 I N 4.306 125.059 120.570 0.305 0.000 2.378 129 I HA 0.214 4.384 4.170 -0.000 0.000 0.291 129 I C -0.176 176.088 176.117 0.245 0.000 0.992 129 I CA -0.871 60.579 61.300 0.250 0.000 1.154 129 I CB 1.667 39.789 38.000 0.202 0.000 1.315 129 I HN 0.584 nan 8.210 nan 0.000 0.448 130 D N 5.615 126.128 120.400 0.188 0.000 2.447 130 D HA 0.033 4.673 4.640 -0.000 0.000 0.265 130 D C 0.852 177.173 176.300 0.035 0.000 1.250 130 D CA -0.456 53.623 54.000 0.131 0.000 1.046 130 D CB 0.701 41.578 40.800 0.129 0.000 1.095 130 D HN 0.196 nan 8.370 nan 0.000 0.555 131 K N -1.053 119.339 120.400 -0.015 0.000 2.442 131 K HA 0.019 4.339 4.320 -0.000 0.000 0.198 131 K C 0.302 176.890 176.600 -0.020 0.000 1.042 131 K CA 0.716 56.977 56.287 -0.043 0.000 0.958 131 K CB -0.240 32.225 32.500 -0.058 0.000 0.766 131 K HN 0.315 nan 8.250 nan 0.000 0.474 132 N N 0.434 119.136 118.700 0.004 0.000 2.273 132 N HA 0.051 4.791 4.740 -0.000 0.000 0.231 132 N C -0.436 175.078 175.510 0.006 0.000 1.134 132 N CA 0.044 53.096 53.050 0.003 0.000 0.856 132 N CB 0.595 39.090 38.487 0.014 0.000 1.068 132 N HN 0.041 nan 8.380 nan 0.000 0.510 133 M N -0.628 118.977 119.600 0.009 0.000 2.576 133 M HA -0.235 4.245 4.480 -0.000 0.000 0.200 133 M C -0.490 175.828 176.300 0.030 0.000 0.487 133 M CA 0.925 56.232 55.300 0.012 0.000 0.553 133 M CB -1.858 30.731 32.600 -0.019 0.000 2.042 133 M HN 0.012 nan 8.290 nan 0.000 0.758 134 K N 0.604 121.037 120.400 0.055 0.000 2.206 134 K HA 0.604 4.924 4.320 -0.000 0.000 0.264 134 K C -0.078 176.587 176.600 0.109 0.000 0.967 134 K CA -0.482 55.844 56.287 0.065 0.000 0.844 134 K CB 1.589 34.127 32.500 0.064 0.000 1.099 134 K HN 0.159 nan 8.250 nan 0.000 0.441 135 V N 3.505 123.485 119.914 0.111 0.000 2.389 135 V HA 0.330 4.450 4.120 -0.000 0.000 0.264 135 V C 0.654 176.856 176.094 0.180 0.000 1.049 135 V CA -0.224 62.182 62.300 0.176 0.000 0.932 135 V CB 1.111 33.038 31.823 0.174 0.000 1.011 135 V HN 0.673 nan 8.190 nan 0.000 0.475 136 R N 3.006 123.633 120.500 0.211 0.000 2.105 136 R HA 0.224 4.564 4.340 -0.000 0.000 0.214 136 R C 0.761 177.213 176.300 0.253 0.000 1.091 136 R CA 0.800 57.020 56.100 0.200 0.000 1.007 136 R CB -0.098 30.322 30.300 0.199 0.000 0.912 136 R HN 0.951 nan 8.270 nan 0.000 0.450 137 H N -0.710 118.452 119.070 0.152 0.000 2.851 137 H HA 0.613 5.169 4.556 -0.000 0.000 0.372 137 H C -1.735 173.695 175.328 0.171 0.000 1.158 137 H CA -0.679 55.441 56.048 0.121 0.000 1.159 137 H CB 2.450 32.253 29.762 0.068 0.000 1.757 137 H HN 0.140 nan 8.280 nan 0.000 0.546 138 A N 4.182 126.806 122.820 -0.326 0.000 2.459 138 A HA 0.481 4.801 4.320 -0.000 0.000 0.296 138 A C -1.679 175.606 177.584 -0.498 0.000 1.039 138 A CA -0.537 51.290 52.037 -0.351 0.000 0.698 138 A CB 1.730 20.830 19.000 0.167 0.000 1.261 138 A HN 0.400 nan 8.150 nan 0.000 0.405 139 V N 4.305 123.896 119.914 -0.539 0.000 2.525 139 V HA 0.767 4.887 4.120 -0.000 0.000 0.299 139 V C -1.316 174.620 176.094 -0.263 0.000 1.034 139 V CA -0.501 61.621 62.300 -0.297 0.000 0.863 139 V CB 1.259 32.963 31.823 -0.198 0.000 0.999 139 V HN 1.371 nan 8.190 nan 0.000 0.423 140 I N 5.358 125.836 120.570 -0.153 0.000 2.608 140 I HA 0.686 4.856 4.170 -0.000 0.000 0.295 140 I C -0.974 175.120 176.117 -0.038 0.000 1.049 140 I CA -0.159 61.078 61.300 -0.104 0.000 1.063 140 I CB 2.074 40.031 38.000 -0.072 0.000 1.248 140 I HN 0.740 nan 8.210 nan 0.000 0.424 141 N N 3.850 122.542 118.700 -0.014 0.000 2.416 141 N HA 0.336 5.076 4.740 -0.000 0.000 0.276 141 N C -1.385 174.123 175.510 -0.003 0.000 1.261 141 N CA -0.391 52.657 53.050 -0.003 0.000 0.790 141 N CB 2.286 40.773 38.487 0.001 0.000 1.554 141 N HN 0.834 nan 8.380 nan 0.000 0.481 142 D N 2.205 122.595 120.400 -0.017 0.000 2.593 142 D HA 0.254 4.894 4.640 -0.000 0.000 0.241 142 D C -0.563 175.712 176.300 -0.041 0.000 1.257 142 D CA -0.120 53.851 54.000 -0.049 0.000 0.828 142 D CB 0.009 40.764 40.800 -0.076 0.000 1.049 142 D HN 0.285 nan 8.370 nan 0.000 0.490 143 L N 0.553 121.768 121.223 -0.013 0.000 2.283 143 L HA 0.450 4.790 4.340 -0.000 0.000 0.259 143 L C -1.606 175.271 176.870 0.013 0.000 1.027 143 L CA -2.177 52.660 54.840 -0.005 0.000 0.828 143 L CB 2.561 44.617 42.059 -0.004 0.000 1.380 143 L HN -0.341 nan 8.230 nan 0.000 0.425 144 P HA -0.115 nan 4.420 nan 0.000 0.218 144 P C 0.329 177.641 177.300 0.020 0.000 1.149 144 P CA 0.894 64.011 63.100 0.029 0.000 0.817 144 P CB -0.201 31.515 31.700 0.027 0.000 0.785 145 L N 0.089 121.315 121.223 0.005 0.000 2.583 145 L HA 0.318 4.658 4.340 -0.000 0.000 0.280 145 L C 1.253 178.113 176.870 -0.018 0.000 1.261 145 L CA 0.086 54.919 54.840 -0.011 0.000 1.164 145 L CB -1.917 40.132 42.059 -0.016 0.000 1.402 145 L HN -0.173 nan 8.230 nan 0.000 0.443 146 G N 2.210 110.997 108.800 -0.022 0.000 2.991 146 G HA2 0.022 3.982 3.960 -0.000 0.000 0.262 146 G HA3 0.022 3.982 3.960 -0.000 0.000 0.262 146 G C 1.170 176.005 174.900 -0.109 0.000 0.765 146 G CA -0.474 44.603 45.100 -0.039 0.000 2.051 146 G HN 0.489 nan 8.290 nan 0.000 0.602 147 R N 1.026 121.473 120.500 -0.088 0.000 2.115 147 R HA -0.086 4.254 4.340 -0.000 0.000 0.226 147 R C 2.212 178.426 176.300 -0.145 0.000 1.100 147 R CA 1.161 57.195 56.100 -0.110 0.000 0.980 147 R CB -0.797 29.461 30.300 -0.069 0.000 0.875 147 R HN 0.856 nan 8.270 nan 0.000 0.445 148 N N 0.690 119.322 118.700 -0.113 0.000 2.348 148 N HA -0.132 4.608 4.740 -0.000 0.000 0.185 148 N C 1.628 176.990 175.510 -0.246 0.000 1.019 148 N CA 0.935 53.924 53.050 -0.102 0.000 0.880 148 N CB -0.117 38.357 38.487 -0.022 0.000 0.965 148 N HN 0.089 nan 8.380 nan 0.000 0.437 149 A N 1.353 123.820 122.820 -0.588 0.000 1.930 149 A HA -0.213 4.107 4.320 -0.000 0.000 0.217 149 A C 1.992 179.166 177.584 -0.683 0.000 1.175 149 A CA 1.768 52.906 52.037 -1.497 0.000 0.627 149 A CB -0.512 17.388 19.000 -1.833 0.000 0.815 149 A HN 0.420 nan 8.150 nan 0.000 0.443 150 D N -0.489 119.668 120.400 -0.406 0.000 2.084 150 D HA -0.178 4.461 4.640 -0.000 0.000 0.199 150 D C 1.928 178.140 176.300 -0.147 0.000 0.981 150 D CA 1.409 55.261 54.000 -0.246 0.000 0.841 150 D CB -0.415 40.265 40.800 -0.199 0.000 0.997 150 D HN 0.313 nan 8.370 nan 0.000 0.454 151 E N 0.027 120.160 120.200 -0.112 0.000 2.113 151 E HA -0.260 4.090 4.350 -0.000 0.000 0.210 151 E C 2.134 178.742 176.600 0.013 0.000 1.040 151 E CA 1.299 57.673 56.400 -0.044 0.000 0.847 151 E CB -0.409 29.280 29.700 -0.018 0.000 0.755 151 E HN 0.289 nan 8.360 nan 0.000 0.459 152 M N 0.136 119.772 119.600 0.061 0.000 2.089 152 M HA -0.218 4.262 4.480 -0.000 0.000 0.257 152 M C 2.558 178.975 176.300 0.195 0.000 1.071 152 M CA 1.093 56.493 55.300 0.167 0.000 1.096 152 M CB -1.138 31.593 32.600 0.218 0.000 1.330 152 M HN 0.238 nan 8.290 nan 0.000 0.403 153 L N 0.144 121.473 121.223 0.176 0.000 2.079 153 L HA -0.185 4.155 4.340 -0.000 0.000 0.210 153 L C 2.509 179.290 176.870 -0.149 0.000 1.081 153 L CA 1.879 56.626 54.840 -0.155 0.000 0.752 153 L CB -0.731 41.003 42.059 -0.541 0.000 0.896 153 L HN 0.242 nan 8.230 nan 0.000 0.433 154 R N -1.487 118.952 120.500 -0.101 0.000 2.092 154 R HA -0.121 4.219 4.340 -0.000 0.000 0.231 154 R C 2.095 178.344 176.300 -0.085 0.000 1.119 154 R CA 1.469 57.511 56.100 -0.098 0.000 0.970 154 R CB -0.083 30.169 30.300 -0.079 0.000 0.864 154 R HN 0.317 nan 8.270 nan 0.000 0.440 155 M N 0.021 119.587 119.600 -0.056 0.000 2.175 155 M HA -0.103 4.377 4.480 -0.000 0.000 0.264 155 M C 2.210 178.464 176.300 -0.077 0.000 1.063 155 M CA 1.074 56.325 55.300 -0.081 0.000 1.119 155 M CB -0.403 32.160 32.600 -0.063 0.000 1.377 155 M HN 0.054 nan 8.290 nan 0.000 0.415 156 V N 0.887 120.750 119.914 -0.086 0.000 2.469 156 V HA -0.259 3.860 4.120 -0.000 0.000 0.251 156 V C 1.921 177.961 176.094 -0.091 0.000 1.064 156 V CA 1.623 63.827 62.300 -0.160 0.000 1.066 156 V CB -0.815 30.860 31.823 -0.246 0.000 0.667 156 V HN 0.386 nan 8.190 nan 0.000 0.461 157 D N 0.725 121.046 120.400 -0.131 0.000 2.110 157 D HA -0.054 4.586 4.640 -0.000 0.000 0.202 157 D C 2.327 178.490 176.300 -0.229 0.000 0.975 157 D CA 1.515 55.381 54.000 -0.223 0.000 0.839 157 D CB -0.371 40.272 40.800 -0.262 0.000 0.996 157 D HN 0.417 nan 8.370 nan 0.000 0.464 158 A N 1.438 124.187 122.820 -0.118 0.000 1.958 158 A HA -0.189 4.131 4.320 -0.000 0.000 0.221 158 A C 2.295 179.918 177.584 0.065 0.000 1.178 158 A CA 1.180 53.211 52.037 -0.010 0.000 0.642 158 A CB -0.939 18.031 19.000 -0.050 0.000 0.816 158 A HN 0.258 nan 8.150 nan 0.000 0.453 159 L N -1.388 119.861 121.223 0.043 0.000 2.072 159 L HA -0.094 4.246 4.340 -0.000 0.000 0.205 159 L C 2.081 179.078 176.870 0.211 0.000 1.079 159 L CA 0.956 55.882 54.840 0.143 0.000 0.752 159 L CB -0.137 41.997 42.059 0.125 0.000 0.906 159 L HN 0.300 nan 8.230 nan 0.000 0.436 160 L N -0.948 120.363 121.223 0.147 0.000 2.291 160 L HA -0.143 4.197 4.340 -0.000 0.000 0.214 160 L C 2.193 179.204 176.870 0.234 0.000 1.120 160 L CA 1.523 56.465 54.840 0.169 0.000 0.799 160 L CB -1.069 41.072 42.059 0.136 0.000 0.925 160 L HN 0.315 nan 8.230 nan 0.000 0.446 161 H N -2.357 116.824 119.070 0.185 0.000 2.276 161 H HA -0.171 4.385 4.556 -0.000 0.000 0.307 161 H C 2.041 177.377 175.328 0.013 0.000 1.061 161 H CA 1.213 57.411 56.048 0.250 0.000 1.336 161 H CB -0.080 29.889 29.762 0.346 0.000 1.396 161 H HN 0.196 nan 8.280 nan 0.000 0.503 162 F N 2.148 122.104 119.950 0.011 0.000 2.115 162 F HA -0.274 4.253 4.527 0.000 0.000 0.300 162 F C 2.360 178.119 175.800 -0.067 0.000 1.092 162 F CA 1.902 59.831 58.000 -0.118 0.000 1.245 162 F CB -0.223 38.749 39.000 -0.047 0.000 0.995 162 F HN 0.155 nan 8.300 nan 0.000 0.481 163 E N -0.472 119.742 120.200 0.023 0.000 2.153 163 E HA -0.178 4.172 4.350 -0.000 0.000 0.194 163 E C 1.867 178.413 176.600 -0.090 0.000 0.988 163 E CA 1.095 57.460 56.400 -0.059 0.000 0.811 163 E CB 0.040 29.803 29.700 0.106 0.000 0.746 163 E HN 0.445 nan 8.360 nan 0.000 0.466 164 E N 0.167 120.365 120.200 -0.004 0.000 2.551 164 E HA -0.062 4.288 4.350 -0.000 0.000 0.286 164 E C 1.476 178.072 176.600 -0.007 0.000 0.719 164 E CA 0.559 56.990 56.400 0.052 0.000 1.509 164 E CB -0.846 28.976 29.700 0.204 0.000 1.531 164 E HN 0.451 nan 8.360 nan 0.000 0.526 165 H N 1.190 120.248 119.070 -0.021 0.000 2.711 165 H HA 0.147 4.703 4.556 -0.000 0.000 0.288 165 H C 0.865 176.159 175.328 -0.057 0.000 1.102 165 H CA 0.834 56.859 56.048 -0.038 0.000 1.212 165 H CB -1.354 28.386 29.762 -0.038 0.000 1.282 165 H HN 0.352 nan 8.280 nan 0.000 0.642 166 G N 0.903 109.479 108.800 -0.372 0.000 2.606 166 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.285 166 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.285 166 G C -0.358 174.343 174.900 -0.331 0.000 1.311 166 G CA 0.257 45.076 45.100 -0.468 0.000 0.922 166 G HN 0.737 nan 8.290 nan 0.000 0.559 167 E N -0.872 119.285 120.200 -0.072 0.000 2.197 167 E HA 0.562 4.912 4.350 -0.000 0.000 0.281 167 E C -0.558 176.087 176.600 0.075 0.000 0.995 167 E CA -0.557 55.945 56.400 0.169 0.000 0.808 167 E CB 1.586 31.537 29.700 0.418 0.000 1.093 167 E HN 0.882 nan 8.360 nan 0.000 0.394 168 V N 4.233 124.187 119.914 0.067 0.000 3.126 168 V HA 0.755 4.875 4.120 -0.000 0.000 0.314 168 V C -0.698 175.422 176.094 0.044 0.000 1.138 168 V CA -0.054 62.289 62.300 0.072 0.000 1.034 168 V CB 1.660 33.540 31.823 0.094 0.000 1.075 168 V HN 1.120 nan 8.190 nan 0.000 0.442 169 C N 1.083 120.410 119.300 0.045 0.000 3.056 169 C HA 0.515 4.975 4.460 -0.000 0.000 0.336 169 C C -2.950 172.066 174.990 0.044 0.000 1.356 169 C CA -1.049 57.973 59.018 0.007 0.000 1.216 169 C CB 0.035 27.725 27.740 -0.084 0.000 1.391 169 C HN 0.830 nan 8.230 nan 0.000 0.445 170 P HA 0.088 nan 4.420 nan 0.000 0.220 170 P C 1.131 178.508 177.300 0.128 0.000 1.000 170 P CA 1.720 64.862 63.100 0.069 0.000 0.905 170 P CB -0.452 31.283 31.700 0.059 0.000 0.858 171 A N 3.776 126.652 122.820 0.094 0.000 2.117 171 A HA -0.168 4.151 4.320 -0.000 0.000 0.224 171 A C 1.889 179.536 177.584 0.105 0.000 1.167 171 A CA 1.971 54.063 52.037 0.093 0.000 0.664 171 A CB -0.697 18.340 19.000 0.061 0.000 0.811 171 A HN 0.580 nan 8.150 nan 0.000 0.470 172 G N -3.606 105.265 108.800 0.119 0.000 3.820 172 G HA2 0.245 4.205 3.960 -0.000 0.000 0.293 172 G HA3 0.245 4.205 3.960 -0.000 0.000 0.293 172 G C 0.508 175.506 174.900 0.164 0.000 1.152 172 G CA 0.259 45.423 45.100 0.106 0.000 0.921 172 G HN 0.561 nan 8.290 nan 0.000 0.544 173 W N 0.372 121.679 121.300 0.012 0.000 2.640 173 W HA 0.307 4.967 4.660 -0.000 0.000 0.268 173 W C 1.821 178.347 176.519 0.012 0.000 1.263 173 W CA 0.520 57.872 57.345 0.012 0.000 1.344 173 W CB 0.539 30.008 29.460 0.015 0.000 1.093 173 W HN 0.112 nan 8.180 nan 0.000 0.603 174 R N -0.308 120.108 120.500 -0.140 0.000 2.650 174 R HA 0.125 4.465 4.340 -0.000 0.000 0.212 174 R C 0.294 176.510 176.300 -0.141 0.000 0.904 174 R CA 0.529 56.444 56.100 -0.308 0.000 1.021 174 R CB -0.223 29.853 30.300 -0.373 0.000 1.519 174 R HN -0.029 nan 8.270 nan 0.000 0.639 175 K N 0.000 120.370 120.400 -0.050 0.000 2.780 175 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 175 K CA 0.000 56.270 56.287 -0.028 0.000 0.838 175 K CB 0.000 32.484 32.500 -0.027 0.000 1.064 175 K HN 0.000 nan 8.250 nan 0.000 0.543