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 1j86_1_B DATA FIRST_RESID 1 DATA SEQUENCE VPQKPKVSLN PPWNRIFKGE NVTLTcNGNN FFEVSSTKWF HNGSLSEETN DATA SEQUENCE SSLNIVNAKF EDSGEYKcQH QQVNESEPVY LEVFSDWLLL QASAEVVMEG DATA SEQUENCE QPLFLRcHGW RNWDVYKVIY YKDGEALKYW YENHNISITN ATVEDSGTYY DATA SEQUENCE cTGKVWQLDY ESEPLNITVI KAP 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.063 176.094 -0.051 0.000 1.182 1 V CA 0.000 62.276 62.300 -0.039 0.000 1.235 1 V CB 0.000 31.805 31.823 -0.029 0.000 1.184 2 P HA 0.605 nan 4.420 nan 0.000 0.290 2 P C -1.213 176.051 177.300 -0.060 0.000 1.276 2 P CA -0.467 62.585 63.100 -0.079 0.000 0.808 2 P CB 0.604 32.243 31.700 -0.101 0.000 0.966 3 Q N 2.360 122.133 119.800 -0.045 0.000 2.636 3 Q HA 0.113 4.442 4.340 -0.018 0.000 0.233 3 Q C -0.050 175.939 176.000 -0.017 0.000 1.143 3 Q CA -0.390 55.403 55.803 -0.018 0.000 0.969 3 Q CB 0.849 29.593 28.738 0.010 0.000 1.185 3 Q HN 0.544 nan 8.270 nan 0.000 0.546 4 K N 0.636 121.001 120.400 -0.059 0.000 2.569 4 K HA 0.035 4.345 4.320 -0.018 0.000 0.280 4 K C -2.312 174.276 176.600 -0.018 0.000 0.984 4 K CA -0.847 55.389 56.287 -0.085 0.000 1.064 4 K CB -0.360 32.091 32.500 -0.082 0.000 0.866 4 K HN 0.036 nan 8.250 nan 0.000 0.492 5 P HA -0.029 nan 4.420 nan 0.000 0.268 5 P C -1.098 176.207 177.300 0.009 0.000 1.208 5 P CA -0.076 63.062 63.100 0.064 0.000 0.777 5 P CB 0.452 32.200 31.700 0.080 0.000 0.875 6 K N 2.151 122.560 120.400 0.014 0.000 2.483 6 K HA 0.362 4.672 4.320 -0.018 0.000 0.256 6 K C -1.222 175.386 176.600 0.013 0.000 0.961 6 K CA -0.644 55.646 56.287 0.006 0.000 0.873 6 K CB 0.587 33.090 32.500 0.005 0.000 1.107 6 K HN 0.080 nan 8.250 nan 0.000 0.432 7 V N 3.716 123.643 119.914 0.022 0.000 2.637 7 V HA 0.236 4.346 4.120 -0.018 0.000 0.296 7 V C 0.015 176.129 176.094 0.033 0.000 1.046 7 V CA 0.029 62.364 62.300 0.060 0.000 1.066 7 V CB 1.065 32.952 31.823 0.107 0.000 0.968 7 V HN 0.937 nan 8.190 nan 0.000 0.483 8 S N 6.195 121.912 115.700 0.028 0.000 2.542 8 S HA 0.804 5.264 4.470 -0.018 0.000 0.293 8 S C -1.092 173.475 174.600 -0.054 0.000 1.089 8 S CA -0.905 57.278 58.200 -0.027 0.000 0.961 8 S CB 1.584 64.759 63.200 -0.041 0.000 1.062 8 S HN 0.476 nan 8.310 nan 0.000 0.483 9 L N 2.150 123.306 121.223 -0.111 0.000 2.334 9 L HA 0.673 5.002 4.340 -0.018 0.000 0.273 9 L C -0.501 176.243 176.870 -0.209 0.000 1.013 9 L CA -0.931 53.818 54.840 -0.152 0.000 0.816 9 L CB 1.498 43.464 42.059 -0.156 0.000 1.278 9 L HN 0.833 nan 8.230 nan 0.000 0.431 10 N N 1.901 120.481 118.700 -0.200 0.000 2.558 10 N HA 0.435 5.165 4.740 -0.018 0.000 0.285 10 N C -2.852 172.544 175.510 -0.190 0.000 1.112 10 N CA -1.152 51.767 53.050 -0.218 0.000 0.857 10 N CB 2.255 40.642 38.487 -0.167 0.000 1.376 10 N HN 0.207 nan 8.380 nan 0.000 0.526 11 P HA 0.225 nan 4.420 nan 0.000 0.272 11 P C -1.978 174.970 177.300 -0.587 0.000 1.223 11 P CA -1.123 61.738 63.100 -0.399 0.000 0.784 11 P CB 0.592 32.127 31.700 -0.274 0.000 0.923 12 P HA -0.174 nan 4.420 nan 0.000 0.218 12 P C -0.480 176.464 177.300 -0.593 0.000 1.146 12 P CA 1.013 63.631 63.100 -0.804 0.000 0.820 12 P CB -0.269 30.803 31.700 -1.046 0.000 0.778 13 W N 2.067 123.305 121.300 -0.103 0.000 2.607 13 W HA -0.003 4.648 4.660 -0.015 0.000 0.336 13 W C 1.471 177.946 176.519 -0.074 0.000 1.439 13 W CA -0.801 56.483 57.345 -0.101 0.000 1.346 13 W CB -0.660 28.702 29.460 -0.164 0.000 1.425 13 W HN 0.107 nan 8.180 nan 0.000 0.565 14 N N 3.094 121.905 118.700 0.186 0.000 2.336 14 N HA -0.030 4.700 4.740 -0.018 0.000 0.189 14 N C -0.152 175.463 175.510 0.175 0.000 1.113 14 N CA 0.101 53.234 53.050 0.138 0.000 0.858 14 N CB 0.175 38.748 38.487 0.144 0.000 0.970 14 N HN 0.479 nan 8.380 nan 0.000 0.471 15 R N 1.253 121.842 120.500 0.148 0.000 2.439 15 R HA 0.585 4.915 4.340 -0.018 0.000 0.310 15 R C -0.341 175.929 176.300 -0.051 0.000 0.955 15 R CA -0.661 55.486 56.100 0.080 0.000 0.853 15 R CB 1.756 31.979 30.300 -0.129 0.000 1.171 15 R HN 0.203 nan 8.270 nan 0.000 0.449 16 I N -1.602 118.994 120.570 0.043 0.000 2.994 16 I HA 0.534 4.693 4.170 -0.018 0.000 0.306 16 I C -0.851 175.322 176.117 0.092 0.000 1.195 16 I CA -1.304 59.974 61.300 -0.037 0.000 1.001 16 I CB 2.007 40.023 38.000 0.027 0.000 1.244 16 I HN 0.360 nan 8.210 nan 0.000 0.437 17 F N 2.062 122.057 119.950 0.075 0.000 2.450 17 F HA 0.241 4.757 4.527 -0.018 0.000 0.339 17 F C 1.065 176.837 175.800 -0.047 0.000 1.146 17 F CA -0.569 57.471 58.000 0.067 0.000 1.267 17 F CB 0.845 39.781 39.000 -0.107 0.000 1.178 17 F HN 0.538 nan 8.300 nan 0.000 0.585 18 K N 1.594 122.102 120.400 0.180 0.000 2.484 18 K HA 0.193 4.503 4.320 -0.018 0.000 0.280 18 K C 0.886 177.431 176.600 -0.091 0.000 1.013 18 K CA 0.977 57.203 56.287 -0.102 0.000 1.029 18 K CB 0.191 32.548 32.500 -0.238 0.000 0.902 18 K HN 0.898 nan 8.250 nan 0.000 0.481 19 G N 2.620 111.359 108.800 -0.102 0.000 2.195 19 G HA2 -0.240 3.709 3.960 -0.018 0.000 0.246 19 G HA3 -0.240 3.709 3.960 -0.018 0.000 0.246 19 G C -0.184 174.651 174.900 -0.109 0.000 0.984 19 G CA 0.225 45.261 45.100 -0.107 0.000 0.633 19 G HN 0.689 nan 8.290 nan 0.000 0.525 20 E N 0.583 120.732 120.200 -0.084 0.000 2.342 20 E HA 0.454 4.793 4.350 -0.018 0.000 0.257 20 E C -0.248 176.315 176.600 -0.061 0.000 1.150 20 E CA -0.677 55.684 56.400 -0.065 0.000 0.926 20 E CB 0.457 30.147 29.700 -0.017 0.000 1.074 20 E HN 0.286 nan 8.360 nan 0.000 0.449 21 N N 0.277 118.939 118.700 -0.063 0.000 2.430 21 N HA 0.495 5.224 4.740 -0.018 0.000 0.298 21 N C -1.216 174.244 175.510 -0.082 0.000 1.130 21 N CA -0.515 52.489 53.050 -0.076 0.000 0.894 21 N CB 2.154 40.595 38.487 -0.077 0.000 1.209 21 N HN 0.173 nan 8.380 nan 0.000 0.503 22 V N 0.102 119.948 119.914 -0.115 0.000 3.048 22 V HA 0.542 4.652 4.120 -0.018 0.000 0.303 22 V C -1.337 174.645 176.094 -0.187 0.000 1.214 22 V CA -0.393 61.824 62.300 -0.139 0.000 0.984 22 V CB 2.378 34.119 31.823 -0.137 0.000 1.054 22 V HN 0.734 nan 8.190 nan 0.000 0.430 23 T N 7.008 121.449 114.554 -0.187 0.000 2.815 23 T HA 0.548 4.888 4.350 -0.018 0.000 0.289 23 T C -0.531 174.044 174.700 -0.209 0.000 1.000 23 T CA -0.262 61.714 62.100 -0.206 0.000 0.958 23 T CB 0.939 69.715 68.868 -0.153 0.000 0.944 23 T HN 0.540 nan 8.240 nan 0.000 0.442 24 L N 3.300 124.347 121.223 -0.294 0.000 2.349 24 L HA 0.499 4.828 4.340 -0.018 0.000 0.275 24 L C 0.362 177.224 176.870 -0.013 0.000 1.115 24 L CA -0.346 54.375 54.840 -0.199 0.000 0.820 24 L CB 0.836 42.660 42.059 -0.391 0.000 1.135 24 L HN 0.592 nan 8.230 nan 0.000 0.445 25 T N 1.447 116.084 114.554 0.138 0.000 2.848 25 T HA 0.198 4.537 4.350 -0.018 0.000 0.285 25 T C -0.817 174.023 174.700 0.233 0.000 0.995 25 T CA -0.379 61.838 62.100 0.194 0.000 0.970 25 T CB 1.569 70.473 68.868 0.060 0.000 0.976 25 T HN 0.577 nan 8.240 nan 0.000 0.441 26 c N 6.383 125.127 118.600 0.240 0.000 2.265 26 c HA 0.771 5.331 4.570 -0.018 0.000 0.332 26 c C -0.492 173.606 174.090 0.013 0.000 1.248 26 c CA -0.499 55.856 56.329 0.043 0.000 1.727 26 c CB -1.638 40.772 42.510 -0.166 0.000 2.348 26 c HN 0.998 nan 8.230 nan 0.000 0.519 27 N N 3.500 122.203 118.700 0.005 0.000 2.823 27 N HA 0.662 5.391 4.740 -0.018 0.000 0.251 27 N C -1.012 174.503 175.510 0.009 0.000 1.392 27 N CA -0.413 52.630 53.050 -0.012 0.000 0.864 27 N CB 1.600 40.085 38.487 -0.004 0.000 1.481 27 N HN 0.980 nan 8.380 nan 0.000 0.508 28 G N -0.142 108.663 108.800 0.009 0.000 1.788 28 G HA2 0.212 4.161 3.960 -0.018 0.000 0.267 28 G HA3 0.212 4.161 3.960 -0.018 0.000 0.267 28 G C -0.458 174.467 174.900 0.041 0.000 1.786 28 G CA -0.366 44.755 45.100 0.034 0.000 0.915 28 G HN 1.084 nan 8.290 nan 0.000 0.625 29 N N 0.584 119.302 118.700 0.029 0.000 2.721 29 N HA -0.248 4.481 4.740 -0.018 0.000 0.249 29 N C 0.598 176.138 175.510 0.049 0.000 1.072 29 N CA 0.715 53.788 53.050 0.038 0.000 0.710 29 N CB -0.507 38.003 38.487 0.039 0.000 0.993 29 N HN 0.848 nan 8.380 nan 0.000 0.547 30 N N -0.154 118.562 118.700 0.027 0.000 1.946 30 N HA -0.201 4.529 4.740 -0.018 0.000 0.299 30 N C -0.146 175.397 175.510 0.055 0.000 1.227 30 N CA 1.102 54.160 53.050 0.013 0.000 0.812 30 N CB 0.055 38.553 38.487 0.018 0.000 1.038 30 N HN 0.382 nan 8.380 nan 0.000 0.485 31 F N 5.363 125.179 119.950 -0.223 0.000 2.791 31 F HA 0.201 4.717 4.527 -0.018 0.000 0.316 31 F C 0.201 175.580 175.800 -0.701 0.000 1.134 31 F CA -0.628 57.118 58.000 -0.423 0.000 1.222 31 F CB -0.587 38.188 39.000 -0.375 0.000 1.034 31 F HN 0.504 nan 8.300 nan 0.000 0.516 32 F N -0.015 119.873 119.950 -0.104 0.000 3.100 32 F HA -0.311 4.205 4.527 -0.018 0.000 0.274 32 F C 0.274 176.016 175.800 -0.095 0.000 0.910 32 F CA 1.100 59.026 58.000 -0.125 0.000 0.932 32 F CB -2.341 36.557 39.000 -0.170 0.000 1.007 32 F HN 0.251 nan 8.300 nan 0.000 0.609 33 E N 0.156 120.321 120.200 -0.058 0.000 2.411 33 E HA 0.412 4.751 4.350 -0.018 0.000 0.228 33 E C 1.132 177.747 176.600 0.024 0.000 1.169 33 E CA 0.064 56.491 56.400 0.044 0.000 1.421 33 E CB -0.146 29.676 29.700 0.204 0.000 1.333 33 E HN 0.350 nan 8.360 nan 0.000 0.434 34 V N 0.380 120.312 119.914 0.030 0.000 2.453 34 V HA -0.338 3.772 4.120 -0.018 0.000 0.252 34 V C 2.258 178.371 176.094 0.030 0.000 1.068 34 V CA 2.072 64.380 62.300 0.013 0.000 1.070 34 V CB -0.794 31.050 31.823 0.036 0.000 0.664 34 V HN 0.650 nan 8.190 nan 0.000 0.461 35 S N 0.962 116.691 115.700 0.048 0.000 2.423 35 S HA -0.172 4.287 4.470 -0.018 0.000 0.238 35 S C 1.259 175.886 174.600 0.045 0.000 1.028 35 S CA 1.255 59.484 58.200 0.049 0.000 1.000 35 S CB -0.685 62.548 63.200 0.055 0.000 0.797 35 S HN 0.792 nan 8.310 nan 0.000 0.487 36 S N 0.899 116.624 115.700 0.041 0.000 2.567 36 S HA 0.582 5.042 4.470 -0.018 0.000 0.262 36 S C -0.568 174.052 174.600 0.034 0.000 1.237 36 S CA -0.705 57.522 58.200 0.044 0.000 1.093 36 S CB 0.726 63.963 63.200 0.063 0.000 1.095 36 S HN 0.191 nan 8.310 nan 0.000 0.489 37 T N 2.915 117.475 114.554 0.011 0.000 2.840 37 T HA 0.463 4.803 4.350 -0.018 0.000 0.287 37 T C -0.605 174.016 174.700 -0.132 0.000 0.991 37 T CA -0.663 61.394 62.100 -0.071 0.000 0.964 37 T CB 1.339 70.194 68.868 -0.022 0.000 0.954 37 T HN 0.393 nan 8.240 nan 0.000 0.438 38 K N 2.223 122.480 120.400 -0.239 0.000 2.185 38 K HA 0.588 4.897 4.320 -0.018 0.000 0.269 38 K C -1.467 174.832 176.600 -0.501 0.000 0.987 38 K CA -0.458 55.684 56.287 -0.241 0.000 0.865 38 K CB 0.979 33.477 32.500 -0.003 0.000 1.090 38 K HN 0.508 nan 8.250 nan 0.000 0.450 39 W N 3.918 125.014 121.300 -0.339 0.000 2.666 39 W HA 0.486 5.136 4.660 -0.017 0.000 0.334 39 W C -0.842 175.317 176.519 -0.600 0.000 1.051 39 W CA -0.483 56.714 57.345 -0.248 0.000 1.224 39 W CB 1.092 30.504 29.460 -0.079 0.000 1.405 39 W HN 0.360 nan 8.180 nan 0.000 0.513 40 F N 2.667 122.839 119.950 0.371 0.000 2.659 40 F HA 0.158 4.674 4.527 -0.018 0.000 0.342 40 F C -0.171 175.748 175.800 0.198 0.000 1.168 40 F CA -0.928 57.202 58.000 0.216 0.000 1.003 40 F CB 0.926 39.985 39.000 0.098 0.000 1.267 40 F HN 0.217 nan 8.300 nan 0.000 0.463 41 H N 4.583 123.711 119.070 0.096 0.000 2.597 41 H HA 0.341 4.886 4.556 -0.018 0.000 0.303 41 H C 0.503 175.757 175.328 -0.122 0.000 1.057 41 H CA -0.812 55.111 56.048 -0.209 0.000 1.261 41 H CB 0.432 30.065 29.762 -0.216 0.000 1.397 41 H HN 0.631 nan 8.280 nan 0.000 0.461 42 N N 3.689 122.460 118.700 0.118 0.000 2.741 42 N HA -0.194 4.536 4.740 -0.018 0.000 0.250 42 N C 1.031 176.560 175.510 0.031 0.000 1.115 42 N CA 1.627 54.683 53.050 0.010 0.000 0.724 42 N CB -1.246 37.134 38.487 -0.179 0.000 1.090 42 N HN 1.075 nan 8.380 nan 0.000 0.558 43 G N -2.633 106.230 108.800 0.105 0.000 2.258 43 G HA2 -0.291 3.658 3.960 -0.018 0.000 0.233 43 G HA3 -0.291 3.658 3.960 -0.018 0.000 0.233 43 G C 0.115 175.153 174.900 0.231 0.000 1.006 43 G CA 0.479 45.651 45.100 0.119 0.000 0.620 43 G HN 0.536 nan 8.290 nan 0.000 0.511 44 S N 0.550 116.363 115.700 0.188 0.000 2.585 44 S HA 0.641 5.100 4.470 -0.018 0.000 0.277 44 S C 0.072 174.787 174.600 0.191 0.000 1.241 44 S CA -0.454 57.853 58.200 0.178 0.000 1.041 44 S CB 1.881 65.108 63.200 0.046 0.000 0.987 44 S HN 0.952 nan 8.310 nan 0.000 0.512 45 L N 3.020 124.299 121.223 0.094 0.000 2.410 45 L HA 0.379 4.708 4.340 -0.018 0.000 0.273 45 L C 0.487 177.292 176.870 -0.108 0.000 1.152 45 L CA 0.567 55.272 54.840 -0.224 0.000 0.855 45 L CB 0.820 42.782 42.059 -0.162 0.000 1.129 45 L HN 0.618 nan 8.230 nan 0.000 0.463 46 S N 2.576 118.208 115.700 -0.112 0.000 2.681 46 S HA 0.311 4.771 4.470 -0.018 0.000 0.270 46 S C 0.806 175.404 174.600 -0.002 0.000 1.209 46 S CA -0.438 57.767 58.200 0.008 0.000 0.988 46 S CB 0.692 63.947 63.200 0.091 0.000 1.006 46 S HN 0.772 nan 8.310 nan 0.000 0.558 47 E N 0.514 120.723 120.200 0.015 0.000 2.447 47 E HA 0.093 4.433 4.350 -0.018 0.000 0.195 47 E C 0.024 176.640 176.600 0.026 0.000 1.028 47 E CA 0.090 56.498 56.400 0.013 0.000 0.876 47 E CB -0.102 29.604 29.700 0.009 0.000 0.885 47 E HN 0.598 nan 8.360 nan 0.000 0.500 48 E N 1.196 121.417 120.200 0.036 0.000 2.344 48 E HA 0.041 4.380 4.350 -0.018 0.000 0.270 48 E C 0.329 177.036 176.600 0.178 0.000 1.021 48 E CA 0.263 56.692 56.400 0.048 0.000 0.887 48 E CB 0.713 30.363 29.700 -0.085 0.000 0.997 48 E HN -0.056 nan 8.360 nan 0.000 0.429 49 T N 1.330 115.971 114.554 0.145 0.000 3.004 49 T HA 0.190 4.530 4.350 -0.018 0.000 0.266 49 T C 0.561 175.363 174.700 0.171 0.000 0.986 49 T CA -0.572 61.622 62.100 0.157 0.000 0.902 49 T CB -0.028 68.888 68.868 0.080 0.000 1.118 49 T HN 0.319 nan 8.240 nan 0.000 0.522 50 N N 2.397 121.198 118.700 0.168 0.000 2.503 50 N HA 0.076 4.806 4.740 -0.018 0.000 0.267 50 N C 1.377 177.053 175.510 0.276 0.000 1.214 50 N CA 0.427 53.566 53.050 0.148 0.000 0.959 50 N CB 1.608 40.140 38.487 0.076 0.000 1.142 50 N HN 0.281 nan 8.380 nan 0.000 0.455 51 S N 0.041 115.862 115.700 0.201 0.000 2.584 51 S HA -0.009 4.450 4.470 -0.018 0.000 0.240 51 S C 0.196 175.001 174.600 0.342 0.000 0.975 51 S CA 0.086 58.430 58.200 0.239 0.000 0.949 51 S CB -0.066 63.197 63.200 0.106 0.000 0.761 51 S HN 0.375 nan 8.310 nan 0.000 0.536 52 S N 1.892 117.730 115.700 0.230 0.000 2.640 52 S HA 0.550 5.009 4.470 -0.018 0.000 0.320 52 S C -0.993 173.527 174.600 -0.134 0.000 1.097 52 S CA -0.766 57.485 58.200 0.085 0.000 1.092 52 S CB 1.419 64.625 63.200 0.009 0.000 0.988 52 S HN 0.379 nan 8.310 nan 0.000 0.470 53 L N 4.696 125.634 121.223 -0.476 0.000 2.260 53 L HA 0.504 4.833 4.340 -0.018 0.000 0.289 53 L C -0.587 175.959 176.870 -0.540 0.000 1.057 53 L CA -0.060 54.270 54.840 -0.849 0.000 0.811 53 L CB 0.186 41.099 42.059 -1.910 0.000 1.184 53 L HN 0.466 nan 8.230 nan 0.000 0.429 54 N N 6.217 124.696 118.700 -0.367 0.000 2.443 54 N HA 0.488 5.217 4.740 -0.018 0.000 0.295 54 N C -0.932 174.431 175.510 -0.245 0.000 1.076 54 N CA -0.282 52.609 53.050 -0.266 0.000 0.919 54 N CB 2.234 40.616 38.487 -0.176 0.000 1.176 54 N HN 0.551 nan 8.380 nan 0.000 0.487 55 I N 1.863 122.303 120.570 -0.216 0.000 2.411 55 I HA 0.252 4.411 4.170 -0.018 0.000 0.284 55 I C -0.631 175.415 176.117 -0.117 0.000 1.012 55 I CA -0.833 60.365 61.300 -0.169 0.000 1.119 55 I CB 1.724 39.604 38.000 -0.201 0.000 1.261 55 I HN -0.011 nan 8.210 nan 0.000 0.448 56 V N 6.084 125.946 119.914 -0.086 0.000 2.398 56 V HA 0.350 4.459 4.120 -0.018 0.000 0.286 56 V C 0.205 176.266 176.094 -0.054 0.000 1.026 56 V CA -0.813 61.445 62.300 -0.069 0.000 0.868 56 V CB 1.324 33.111 31.823 -0.060 0.000 0.982 56 V HN 0.862 nan 8.190 nan 0.000 0.443 57 N N 2.101 120.766 118.700 -0.059 0.000 2.671 57 N HA -0.176 4.553 4.740 -0.018 0.000 0.261 57 N C 0.383 175.863 175.510 -0.049 0.000 1.053 57 N CA 0.920 53.937 53.050 -0.056 0.000 0.732 57 N CB -0.467 37.994 38.487 -0.043 0.000 0.887 57 N HN 1.161 nan 8.380 nan 0.000 0.546 58 A N 0.686 123.472 122.820 -0.056 0.000 2.598 58 A HA 0.041 4.351 4.320 -0.018 0.000 0.239 58 A C 0.834 178.372 177.584 -0.077 0.000 1.032 58 A CA 0.686 52.693 52.037 -0.051 0.000 0.760 58 A CB 0.358 19.331 19.000 -0.046 0.000 0.946 58 A HN 0.411 nan 8.150 nan 0.000 0.512 59 K N 1.152 121.530 120.400 -0.035 0.000 2.211 59 K HA 0.541 4.850 4.320 -0.018 0.000 0.237 59 K C -0.055 176.524 176.600 -0.035 0.000 1.002 59 K CA -0.615 55.659 56.287 -0.021 0.000 0.885 59 K CB 0.678 33.234 32.500 0.093 0.000 1.136 59 K HN 0.495 nan 8.250 nan 0.000 0.448 60 F N 1.224 121.228 119.950 0.088 0.000 2.234 60 F HA -0.098 4.418 4.527 -0.019 0.000 0.299 60 F C 1.701 177.560 175.800 0.098 0.000 1.087 60 F CA 1.034 59.084 58.000 0.085 0.000 1.340 60 F CB -0.191 38.840 39.000 0.052 0.000 1.031 60 F HN 0.583 nan 8.300 nan 0.000 0.500 61 E N 0.101 120.472 120.200 0.284 0.000 2.333 61 E HA -0.168 4.172 4.350 -0.018 0.000 0.198 61 E C 1.493 178.259 176.600 0.277 0.000 1.007 61 E CA 1.064 57.595 56.400 0.219 0.000 0.845 61 E CB -0.428 29.370 29.700 0.165 0.000 0.766 61 E HN 0.315 nan 8.360 nan 0.000 0.507 62 D N -0.006 120.535 120.400 0.235 0.000 2.317 62 D HA 0.025 4.654 4.640 -0.018 0.000 0.211 62 D C 0.345 176.788 176.300 0.237 0.000 0.966 62 D CA 0.325 54.470 54.000 0.241 0.000 0.876 62 D CB 0.065 40.942 40.800 0.127 0.000 0.927 62 D HN 0.015 nan 8.370 nan 0.000 0.519 63 S N -0.396 115.443 115.700 0.232 0.000 2.587 63 S HA 0.452 4.911 4.470 -0.018 0.000 0.260 63 S C 0.933 175.690 174.600 0.262 0.000 1.353 63 S CA 0.337 58.677 58.200 0.233 0.000 0.995 63 S CB 1.210 64.527 63.200 0.195 0.000 0.912 63 S HN 0.478 nan 8.310 nan 0.000 0.568 64 G N 0.355 109.308 108.800 0.254 0.000 2.280 64 G HA2 0.059 4.009 3.960 -0.018 0.000 0.277 64 G HA3 0.059 4.009 3.960 -0.018 0.000 0.277 64 G C -1.418 173.617 174.900 0.225 0.000 1.288 64 G CA -0.642 44.602 45.100 0.239 0.000 1.075 64 G HN 0.718 nan 8.290 nan 0.000 0.480 65 E N -0.132 120.125 120.200 0.096 0.000 2.151 65 E HA 0.629 4.968 4.350 -0.018 0.000 0.275 65 E C -1.414 175.072 176.600 -0.191 0.000 0.936 65 E CA -0.641 55.700 56.400 -0.097 0.000 0.777 65 E CB 1.022 30.713 29.700 -0.013 0.000 1.108 65 E HN 0.417 nan 8.360 nan 0.000 0.401 66 Y N 3.062 123.324 120.300 -0.064 0.000 2.429 66 Y HA 0.375 4.914 4.550 -0.018 0.000 0.342 66 Y C -0.300 175.655 175.900 0.092 0.000 1.004 66 Y CA -0.644 57.507 58.100 0.085 0.000 1.075 66 Y CB 1.874 40.381 38.460 0.077 0.000 1.214 66 Y HN 0.399 nan 8.280 nan 0.000 0.455 67 K N 1.460 122.089 120.400 0.380 0.000 2.575 67 K HA 0.647 4.956 4.320 -0.018 0.000 0.255 67 K C -1.321 175.402 176.600 0.205 0.000 0.953 67 K CA -0.740 55.670 56.287 0.206 0.000 0.840 67 K CB 0.480 33.023 32.500 0.072 0.000 1.303 67 K HN 0.714 nan 8.250 nan 0.000 0.438 68 c N 0.312 118.836 118.600 -0.126 0.000 2.380 68 c HA 0.794 5.354 4.570 -0.018 0.000 0.393 68 c C -0.547 173.447 174.090 -0.160 0.000 1.284 68 c CA -0.480 55.591 56.329 -0.430 0.000 2.033 68 c CB 1.088 42.877 42.510 -1.203 0.000 2.165 68 c HN 1.055 nan 8.230 nan 0.000 0.540 69 Q N 0.459 120.167 119.800 -0.152 0.000 2.378 69 Q HA 0.398 4.728 4.340 -0.018 0.000 0.262 69 Q C -1.421 174.552 176.000 -0.045 0.000 0.978 69 Q CA -0.288 55.468 55.803 -0.077 0.000 0.918 69 Q CB 1.367 30.114 28.738 0.015 0.000 1.415 69 Q HN 1.082 nan 8.270 nan 0.000 0.409 70 H N 1.645 120.654 119.070 -0.100 0.000 2.676 70 H HA 0.375 4.920 4.556 -0.018 0.000 0.352 70 H C -0.834 174.451 175.328 -0.071 0.000 1.193 70 H CA -0.883 55.115 56.048 -0.083 0.000 1.243 70 H CB 1.253 30.965 29.762 -0.083 0.000 1.751 70 H HN 0.738 nan 8.280 nan 0.000 0.567 71 Q N 0.359 120.205 119.800 0.076 0.000 2.283 71 Q HA -0.085 4.244 4.340 -0.018 0.000 0.301 71 Q C -0.120 175.828 176.000 -0.085 0.000 1.063 71 Q CA 0.739 56.537 55.803 -0.008 0.000 0.952 71 Q CB 0.243 28.994 28.738 0.022 0.000 1.166 71 Q HN 0.737 nan 8.270 nan 0.000 0.381 72 Q N -0.828 118.904 119.800 -0.114 0.000 2.489 72 Q HA -0.211 4.118 4.340 -0.018 0.000 0.259 72 Q C -1.184 174.698 176.000 -0.196 0.000 0.934 72 Q CA 0.711 56.431 55.803 -0.139 0.000 1.131 72 Q CB -1.435 27.221 28.738 -0.136 0.000 1.472 72 Q HN 0.446 nan 8.270 nan 0.000 0.560 73 V N 0.371 120.118 119.914 -0.278 0.000 2.888 73 V HA 0.413 4.523 4.120 -0.018 0.000 0.309 73 V C 0.057 175.977 176.094 -0.291 0.000 1.114 73 V CA -0.857 61.241 62.300 -0.336 0.000 0.940 73 V CB 2.014 33.478 31.823 -0.598 0.000 1.021 73 V HN 0.273 nan 8.190 nan 0.000 0.426 74 N N 2.948 121.523 118.700 -0.208 0.000 2.148 74 N HA -0.013 4.716 4.740 -0.018 0.000 0.212 74 N C -0.068 175.337 175.510 -0.175 0.000 1.340 74 N CA 0.418 53.370 53.050 -0.163 0.000 0.882 74 N CB 0.268 38.682 38.487 -0.122 0.000 1.085 74 N HN 0.705 nan 8.380 nan 0.000 0.437 75 E N 0.470 120.582 120.200 -0.146 0.000 2.259 75 E HA 0.073 4.412 4.350 -0.018 0.000 0.281 75 E C 0.079 176.614 176.600 -0.109 0.000 1.037 75 E CA -0.325 55.989 56.400 -0.144 0.000 0.854 75 E CB 0.633 30.230 29.700 -0.171 0.000 1.051 75 E HN 0.507 nan 8.360 nan 0.000 0.409 76 S N 3.023 118.665 115.700 -0.096 0.000 2.558 76 S HA -0.069 4.390 4.470 -0.018 0.000 0.287 76 S C 0.220 174.791 174.600 -0.048 0.000 1.321 76 S CA -0.381 57.781 58.200 -0.065 0.000 1.048 76 S CB 0.495 63.658 63.200 -0.062 0.000 0.844 76 S HN 0.403 nan 8.310 nan 0.000 0.512 77 E N 2.813 122.995 120.200 -0.029 0.000 2.413 77 E HA 0.179 4.518 4.350 -0.018 0.000 0.263 77 E C -2.118 174.468 176.600 -0.024 0.000 1.015 77 E CA -1.363 55.028 56.400 -0.015 0.000 0.916 77 E CB -0.085 29.618 29.700 0.004 0.000 0.947 77 E HN 0.510 nan 8.360 nan 0.000 0.440 78 P HA -0.030 nan 4.420 nan 0.000 0.269 78 P C -0.988 176.193 177.300 -0.199 0.000 1.217 78 P CA 0.026 63.026 63.100 -0.166 0.000 0.783 78 P CB 0.536 32.106 31.700 -0.217 0.000 0.898 79 V N 2.971 122.699 119.914 -0.310 0.000 2.567 79 V HA 0.253 4.362 4.120 -0.018 0.000 0.298 79 V C -1.135 174.823 176.094 -0.227 0.000 1.047 79 V CA -0.471 61.741 62.300 -0.147 0.000 0.880 79 V CB 0.921 32.757 31.823 0.022 0.000 1.009 79 V HN 0.371 nan 8.190 nan 0.000 0.429 80 Y N 5.414 125.813 120.300 0.165 0.000 2.341 80 Y HA 0.629 5.168 4.550 -0.018 0.000 0.340 80 Y C -0.025 175.991 175.900 0.193 0.000 0.997 80 Y CA -0.541 57.668 58.100 0.181 0.000 1.149 80 Y CB 1.533 40.078 38.460 0.142 0.000 1.171 80 Y HN 0.526 nan 8.280 nan 0.000 0.494 81 L N 4.059 125.496 121.223 0.357 0.000 2.329 81 L HA 0.545 4.874 4.340 -0.018 0.000 0.279 81 L C -0.780 176.268 176.870 0.296 0.000 1.014 81 L CA -0.729 54.282 54.840 0.285 0.000 0.814 81 L CB 1.693 43.898 42.059 0.243 0.000 1.257 81 L HN 0.724 nan 8.230 nan 0.000 0.424 82 E N 3.898 124.280 120.200 0.303 0.000 2.265 82 E HA 0.455 4.795 4.350 -0.018 0.000 0.262 82 E C -1.703 175.123 176.600 0.377 0.000 0.889 82 E CA -0.738 55.841 56.400 0.299 0.000 0.789 82 E CB 1.675 31.567 29.700 0.322 0.000 1.221 82 E HN 0.513 nan 8.360 nan 0.000 0.414 83 V N 5.451 125.490 119.914 0.209 0.000 2.530 83 V HA 0.306 4.416 4.120 -0.018 0.000 0.282 83 V C -0.245 175.968 176.094 0.199 0.000 1.048 83 V CA 0.079 62.490 62.300 0.185 0.000 0.997 83 V CB -0.078 31.696 31.823 -0.081 0.000 0.987 83 V HN 0.528 nan 8.190 nan 0.000 0.477 84 F N 1.837 121.874 119.950 0.146 0.000 2.631 84 F HA 0.731 5.247 4.527 -0.018 0.000 0.350 84 F C 0.521 176.554 175.800 0.390 0.000 1.080 84 F CA -1.172 57.009 58.000 0.302 0.000 1.026 84 F CB 1.912 41.121 39.000 0.348 0.000 1.347 84 F HN 0.349 nan 8.300 nan 0.000 0.501 85 S N 1.089 117.147 115.700 0.597 0.000 2.446 85 S HA 0.403 4.863 4.470 -0.018 0.000 0.230 85 S C -1.831 172.758 174.600 -0.019 0.000 1.051 85 S CA -0.409 57.952 58.200 0.267 0.000 1.113 85 S CB 0.042 63.400 63.200 0.263 0.000 1.184 85 S HN 0.734 nan 8.310 nan 0.000 0.435 86 D N 1.800 122.091 120.400 -0.181 0.000 2.692 86 D HA 0.262 4.891 4.640 -0.018 0.000 0.290 86 D C -0.162 175.926 176.300 -0.353 0.000 1.281 86 D CA -0.502 53.377 54.000 -0.201 0.000 0.804 86 D CB 0.624 41.563 40.800 0.232 0.000 1.331 86 D HN 0.467 nan 8.370 nan 0.000 0.432 87 W N 0.274 121.464 121.300 -0.183 0.000 2.453 87 W HA 0.272 4.929 4.660 -0.006 0.000 0.289 87 W C 0.826 177.420 176.519 0.126 0.000 1.215 87 W CA 0.215 57.442 57.345 -0.197 0.000 1.297 87 W CB 0.192 29.246 29.460 -0.677 0.000 1.113 87 W HN -0.053 nan 8.180 nan 0.000 0.551 88 L N 1.111 122.607 121.223 0.455 0.000 2.362 88 L HA 0.480 4.809 4.340 -0.018 0.000 0.275 88 L C -1.123 175.972 176.870 0.376 0.000 0.998 88 L CA -1.201 53.887 54.840 0.414 0.000 0.820 88 L CB 1.860 44.084 42.059 0.275 0.000 1.270 88 L HN -0.298 nan 8.230 nan 0.000 0.415 89 L N 4.165 125.490 121.223 0.171 0.000 2.362 89 L HA 0.536 4.866 4.340 -0.018 0.000 0.275 89 L C -1.114 175.619 176.870 -0.229 0.000 0.998 89 L CA -0.506 54.200 54.840 -0.224 0.000 0.820 89 L CB 1.877 43.368 42.059 -0.947 0.000 1.270 89 L HN 0.462 nan 8.230 nan 0.000 0.415 90 L N 4.829 125.940 121.223 -0.187 0.000 2.259 90 L HA 0.473 4.802 4.340 -0.018 0.000 0.288 90 L C -0.251 176.499 176.870 -0.200 0.000 1.051 90 L CA 0.297 55.068 54.840 -0.115 0.000 0.824 90 L CB 0.632 42.713 42.059 0.037 0.000 1.206 90 L HN 0.705 nan 8.230 nan 0.000 0.429 91 Q N 3.413 123.027 119.800 -0.310 0.000 2.227 91 Q HA 0.803 5.132 4.340 -0.018 0.000 0.245 91 Q C -0.753 175.177 176.000 -0.118 0.000 0.926 91 Q CA -0.585 55.025 55.803 -0.322 0.000 0.895 91 Q CB 1.788 30.038 28.738 -0.814 0.000 1.230 91 Q HN 0.805 nan 8.270 nan 0.000 0.450 92 A N 0.434 123.380 122.820 0.210 0.000 2.449 92 A HA 0.390 4.700 4.320 -0.018 0.000 0.302 92 A C 0.566 178.443 177.584 0.488 0.000 1.048 92 A CA -0.499 51.725 52.037 0.311 0.000 0.708 92 A CB 1.346 20.413 19.000 0.110 0.000 1.274 92 A HN 0.827 nan 8.150 nan 0.000 0.410 93 S N 0.648 116.610 115.700 0.436 0.000 2.400 93 S HA 0.271 4.730 4.470 -0.018 0.000 0.232 93 S C 0.780 175.412 174.600 0.053 0.000 1.025 93 S CA 1.235 59.517 58.200 0.137 0.000 0.993 93 S CB -0.223 63.056 63.200 0.132 0.000 0.808 93 S HN 2.431 nan 8.310 nan 0.000 0.478 94 A N -0.032 122.845 122.820 0.095 0.000 2.547 94 A HA 0.506 4.816 4.320 -0.018 0.000 0.300 94 A C 0.172 177.802 177.584 0.076 0.000 1.061 94 A CA -0.584 51.495 52.037 0.070 0.000 0.808 94 A CB 0.436 19.461 19.000 0.040 0.000 1.304 94 A HN 0.114 nan 8.150 nan 0.000 0.393 95 E N 0.320 120.575 120.200 0.092 0.000 2.268 95 E HA 0.038 4.377 4.350 -0.018 0.000 0.195 95 E C -0.003 176.646 176.600 0.081 0.000 0.995 95 E CA 1.250 57.704 56.400 0.091 0.000 0.836 95 E CB 0.163 29.931 29.700 0.114 0.000 0.763 95 E HN 0.435 nan 8.360 nan 0.000 0.491 96 V N 1.400 121.360 119.914 0.076 0.000 2.577 96 V HA 0.322 4.431 4.120 -0.018 0.000 0.303 96 V C -0.437 175.689 176.094 0.054 0.000 1.042 96 V CA -0.803 61.538 62.300 0.067 0.000 0.872 96 V CB 2.126 33.992 31.823 0.071 0.000 0.998 96 V HN -0.195 nan 8.190 nan 0.000 0.423 97 V N 4.512 124.454 119.914 0.047 0.000 2.841 97 V HA 0.481 4.591 4.120 -0.018 0.000 0.310 97 V C -0.164 175.950 176.094 0.034 0.000 1.090 97 V CA -0.756 61.566 62.300 0.037 0.000 0.930 97 V CB 2.443 34.286 31.823 0.032 0.000 1.014 97 V HN 0.766 nan 8.190 nan 0.000 0.425 98 M N 2.822 122.439 119.600 0.027 0.000 2.217 98 M HA 0.186 4.656 4.480 -0.018 0.000 0.352 98 M C 0.528 176.842 176.300 0.023 0.000 1.376 98 M CA 0.329 55.643 55.300 0.024 0.000 1.107 98 M CB -0.025 32.586 32.600 0.018 0.000 1.723 98 M HN 0.857 nan 8.290 nan 0.000 0.461 99 E N 1.604 121.819 120.200 0.025 0.000 2.765 99 E HA 0.038 4.377 4.350 -0.018 0.000 0.256 99 E C 1.056 177.668 176.600 0.019 0.000 0.935 99 E CA 1.194 57.608 56.400 0.024 0.000 0.954 99 E CB 0.278 29.993 29.700 0.024 0.000 0.908 99 E HN 0.909 nan 8.360 nan 0.000 0.500 100 G N 3.494 112.306 108.800 0.019 0.000 2.308 100 G HA2 -0.230 3.719 3.960 -0.018 0.000 0.221 100 G HA3 -0.230 3.719 3.960 -0.018 0.000 0.221 100 G C 0.165 175.073 174.900 0.013 0.000 1.032 100 G CA 0.051 45.160 45.100 0.015 0.000 0.623 100 G HN 0.550 nan 8.290 nan 0.000 0.506 101 Q N 1.783 121.591 119.800 0.014 0.000 2.443 101 Q HA 0.412 4.741 4.340 -0.018 0.000 0.232 101 Q C -2.110 173.900 176.000 0.016 0.000 1.026 101 Q CA -1.309 54.501 55.803 0.011 0.000 0.924 101 Q CB 0.623 29.367 28.738 0.010 0.000 1.256 101 Q HN 0.407 nan 8.270 nan 0.000 0.519 102 P HA 0.170 nan 4.420 nan 0.000 0.275 102 P C -0.913 176.413 177.300 0.043 0.000 1.228 102 P CA -0.393 62.725 63.100 0.031 0.000 0.786 102 P CB 0.745 32.461 31.700 0.026 0.000 0.927 103 L N 3.982 125.238 121.223 0.056 0.000 2.404 103 L HA 0.565 4.894 4.340 -0.018 0.000 0.272 103 L C -1.654 175.268 176.870 0.087 0.000 0.980 103 L CA -0.720 54.147 54.840 0.044 0.000 0.836 103 L CB 1.044 43.094 42.059 -0.014 0.000 1.238 103 L HN 0.181 nan 8.230 nan 0.000 0.408 104 F N 5.835 125.761 119.950 -0.040 0.000 2.445 104 F HA 0.604 5.121 4.527 -0.017 0.000 0.348 104 F C -1.134 174.664 175.800 -0.003 0.000 1.125 104 F CA -0.470 57.522 58.000 -0.013 0.000 0.983 104 F CB 1.014 40.051 39.000 0.063 0.000 1.198 104 F HN 0.350 nan 8.300 nan 0.000 0.436 105 L N 5.718 126.634 121.223 -0.512 0.000 2.375 105 L HA 0.663 4.993 4.340 -0.018 0.000 0.268 105 L C -0.410 176.131 176.870 -0.549 0.000 1.058 105 L CA -0.973 53.600 54.840 -0.446 0.000 0.803 105 L CB 1.946 43.663 42.059 -0.570 0.000 1.212 105 L HN 0.585 nan 8.230 nan 0.000 0.451 106 R N 0.846 121.158 120.500 -0.313 0.000 2.594 106 R HA 0.292 4.622 4.340 -0.018 0.000 0.265 106 R C -1.894 174.330 176.300 -0.126 0.000 1.070 106 R CA -0.590 55.344 56.100 -0.277 0.000 0.909 106 R CB 1.751 31.746 30.300 -0.508 0.000 1.243 106 R HN 0.688 nan 8.270 nan 0.000 0.455 107 c N 4.545 123.109 118.600 -0.061 0.000 2.170 107 c HA 0.389 4.949 4.570 -0.018 0.000 0.339 107 c C -0.359 173.683 174.090 -0.079 0.000 1.056 107 c CA -0.421 55.838 56.329 -0.117 0.000 1.535 107 c CB -1.361 40.973 42.510 -0.294 0.000 1.785 107 c HN 0.769 nan 8.230 nan 0.000 0.440 108 H N 2.222 121.149 119.070 -0.239 0.000 2.767 108 H HA 0.475 5.021 4.556 -0.016 0.000 0.316 108 H C 0.598 175.951 175.328 0.041 0.000 1.059 108 H CA 1.053 56.977 56.048 -0.208 0.000 1.461 108 H CB 0.945 30.445 29.762 -0.436 0.000 1.475 108 H HN 0.744 nan 8.280 nan 0.000 0.531 109 G N 4.883 113.563 108.800 -0.199 0.000 2.377 109 G HA2 0.114 4.064 3.960 -0.018 0.000 0.299 109 G HA3 0.114 4.064 3.960 -0.018 0.000 0.299 109 G C -0.581 174.346 174.900 0.046 0.000 1.150 109 G CA -0.910 44.218 45.100 0.046 0.000 0.847 109 G HN 0.746 nan 8.290 nan 0.000 0.501 110 W N 2.639 123.941 121.300 0.003 0.000 2.364 110 W HA -0.017 4.633 4.660 -0.017 0.000 0.343 110 W C 0.791 177.025 176.519 -0.476 0.000 1.237 110 W CA 0.388 57.427 57.345 -0.509 0.000 1.319 110 W CB 0.155 29.276 29.460 -0.565 0.000 1.179 110 W HN 0.775 nan 8.180 nan 0.000 0.578 111 R N 3.240 122.722 120.500 -1.697 0.000 3.610 111 R HA -0.367 3.962 4.340 -0.018 0.000 0.274 111 R C 0.769 176.636 176.300 -0.722 0.000 1.123 111 R CA 1.180 56.441 56.100 -1.399 0.000 0.747 111 R CB -1.916 27.213 30.300 -1.952 0.000 1.149 111 R HN 0.667 nan 8.270 nan 0.000 0.471 112 N N -1.088 117.367 118.700 -0.408 0.000 2.678 112 N HA -0.204 4.526 4.740 -0.018 0.000 0.249 112 N C -0.629 174.897 175.510 0.027 0.000 1.119 112 N CA 1.434 54.418 53.050 -0.109 0.000 0.718 112 N CB -0.275 38.208 38.487 -0.005 0.000 1.060 112 N HN 0.386 nan 8.380 nan 0.000 0.552 113 W N 0.959 122.227 121.300 -0.054 0.000 2.150 113 W HA 0.222 4.874 4.660 -0.013 0.000 0.341 113 W C 0.924 177.378 176.519 -0.109 0.000 1.276 113 W CA -0.410 56.917 57.345 -0.031 0.000 1.238 113 W CB 0.073 29.589 29.460 0.094 0.000 1.128 113 W HN 0.109 nan 8.180 nan 0.000 0.581 114 D N 0.559 120.978 120.400 0.031 0.000 2.400 114 D HA 0.177 4.807 4.640 -0.018 0.000 0.238 114 D C -0.289 175.854 176.300 -0.260 0.000 1.157 114 D CA 0.500 54.382 54.000 -0.197 0.000 0.889 114 D CB 1.162 41.789 40.800 -0.287 0.000 1.199 114 D HN -0.141 nan 8.370 nan 0.000 0.436 115 V N 1.656 121.292 119.914 -0.463 0.000 2.925 115 V HA 0.430 4.539 4.120 -0.018 0.000 0.311 115 V C -0.947 174.781 176.094 -0.609 0.000 1.104 115 V CA -0.754 61.357 62.300 -0.314 0.000 0.954 115 V CB 1.667 33.416 31.823 -0.123 0.000 1.022 115 V HN 0.443 nan 8.190 nan 0.000 0.427 116 Y N 0.456 120.689 120.300 -0.111 0.000 2.638 116 Y HA 0.523 5.063 4.550 -0.017 0.000 0.339 116 Y C 0.393 176.261 175.900 -0.052 0.000 1.084 116 Y CA -1.452 56.507 58.100 -0.236 0.000 1.068 116 Y CB 1.520 39.715 38.460 -0.443 0.000 1.294 116 Y HN 0.550 nan 8.280 nan 0.000 0.480 117 K N 0.556 121.073 120.400 0.195 0.000 3.689 117 K HA -0.133 4.177 4.320 -0.018 0.000 0.276 117 K C -1.382 175.371 176.600 0.256 0.000 0.932 117 K CA 0.066 56.577 56.287 0.373 0.000 0.758 117 K CB -1.240 31.527 32.500 0.445 0.000 1.500 117 K HN 0.293 nan 8.250 nan 0.000 0.448 118 V N 2.899 122.884 119.914 0.117 0.000 2.461 118 V HA 0.398 4.508 4.120 -0.018 0.000 0.275 118 V C 0.641 176.859 176.094 0.208 0.000 1.047 118 V CA -0.187 62.178 62.300 0.108 0.000 0.955 118 V CB 1.152 32.989 31.823 0.023 0.000 0.988 118 V HN 0.253 nan 8.190 nan 0.000 0.471 119 I N 4.777 125.403 120.570 0.094 0.000 2.582 119 I HA 0.464 4.623 4.170 -0.018 0.000 0.292 119 I C -1.307 174.714 176.117 -0.160 0.000 1.066 119 I CA -0.722 60.629 61.300 0.086 0.000 1.053 119 I CB 2.329 40.374 38.000 0.076 0.000 1.241 119 I HN 0.460 nan 8.210 nan 0.000 0.421 120 Y N 4.394 124.629 120.300 -0.109 0.000 2.377 120 Y HA 0.495 5.036 4.550 -0.015 0.000 0.339 120 Y C -0.859 174.842 175.900 -0.332 0.000 1.011 120 Y CA -0.504 57.534 58.100 -0.104 0.000 1.093 120 Y CB 1.490 39.949 38.460 -0.002 0.000 1.201 120 Y HN 0.290 nan 8.280 nan 0.000 0.455 121 Y N 1.990 122.154 120.300 -0.227 0.000 2.341 121 Y HA 0.399 4.937 4.550 -0.020 0.000 0.338 121 Y C -0.092 175.624 175.900 -0.307 0.000 0.965 121 Y CA -1.354 56.520 58.100 -0.377 0.000 1.108 121 Y CB 1.695 39.624 38.460 -0.886 0.000 1.180 121 Y HN 0.354 nan 8.280 nan 0.000 0.458 122 K N 3.845 124.150 120.400 -0.158 0.000 2.389 122 K HA 0.224 4.534 4.320 -0.018 0.000 0.261 122 K C -1.177 175.313 176.600 -0.183 0.000 1.014 122 K CA -0.308 55.712 56.287 -0.445 0.000 0.920 122 K CB 0.359 32.455 32.500 -0.672 0.000 1.149 122 K HN 0.781 nan 8.250 nan 0.000 0.444 123 D N 3.694 124.049 120.400 -0.075 0.000 2.872 123 D HA -0.142 4.488 4.640 -0.018 0.000 0.248 123 D C 0.659 177.022 176.300 0.105 0.000 1.104 123 D CA 1.415 55.431 54.000 0.027 0.000 0.784 123 D CB -1.119 39.669 40.800 -0.019 0.000 1.036 123 D HN 1.086 nan 8.370 nan 0.000 0.426 124 G N 0.326 109.263 108.800 0.229 0.000 2.205 124 G HA2 -0.361 3.588 3.960 -0.018 0.000 0.269 124 G HA3 -0.361 3.588 3.960 -0.018 0.000 0.269 124 G C 0.144 175.209 174.900 0.275 0.000 0.977 124 G CA 1.240 46.500 45.100 0.267 0.000 0.652 124 G HN 0.557 nan 8.290 nan 0.000 0.539 125 E N 0.093 120.421 120.200 0.214 0.000 2.199 125 E HA 0.662 5.002 4.350 -0.018 0.000 0.269 125 E C 0.422 177.064 176.600 0.069 0.000 0.899 125 E CA -0.398 56.107 56.400 0.174 0.000 0.772 125 E CB 1.731 31.473 29.700 0.071 0.000 1.155 125 E HN 0.566 nan 8.360 nan 0.000 0.408 126 A N 2.062 124.835 122.820 -0.078 0.000 2.483 126 A HA 0.145 4.454 4.320 -0.018 0.000 0.238 126 A C 0.236 177.717 177.584 -0.171 0.000 1.070 126 A CA 0.078 51.856 52.037 -0.432 0.000 0.770 126 A CB 0.279 19.027 19.000 -0.420 0.000 1.008 126 A HN 0.605 nan 8.150 nan 0.000 0.497 127 L N -0.281 120.866 121.223 -0.127 0.000 2.885 127 L HA 0.456 4.785 4.340 -0.018 0.000 0.251 127 L C 0.237 177.143 176.870 0.061 0.000 1.071 127 L CA 1.124 55.960 54.840 -0.007 0.000 0.956 127 L CB 0.037 42.114 42.059 0.029 0.000 1.483 127 L HN 0.690 nan 8.230 nan 0.000 0.525 128 K N -0.792 119.687 120.400 0.131 0.000 2.551 128 K HA 0.390 4.699 4.320 -0.018 0.000 0.269 128 K C -2.118 174.705 176.600 0.372 0.000 0.949 128 K CA -0.611 55.821 56.287 0.243 0.000 0.849 128 K CB 2.903 35.558 32.500 0.258 0.000 1.411 128 K HN -0.095 nan 8.250 nan 0.000 0.432 129 Y N 0.933 121.348 120.300 0.191 0.000 2.562 129 Y HA 0.635 5.175 4.550 -0.017 0.000 0.345 129 Y C -2.012 173.932 175.900 0.073 0.000 1.045 129 Y CA -0.547 57.648 58.100 0.159 0.000 1.028 129 Y CB 1.910 40.415 38.460 0.074 0.000 1.297 129 Y HN 0.699 nan 8.280 nan 0.000 0.463 130 W N 6.556 127.029 121.300 -1.378 0.000 3.700 130 W HA 0.054 4.704 4.660 -0.017 0.000 0.279 130 W C -1.063 174.976 176.519 -0.800 0.000 1.270 130 W CA -0.986 55.763 57.345 -0.993 0.000 1.216 130 W CB 1.020 29.832 29.460 -1.080 0.000 1.292 130 W HN 0.761 nan 8.180 nan 0.000 0.557 131 Y N 2.478 122.469 120.300 -0.516 0.000 2.133 131 Y HA -0.047 4.491 4.550 -0.021 0.000 0.287 131 Y C 1.268 177.276 175.900 0.179 0.000 1.134 131 Y CA 2.234 60.267 58.100 -0.111 0.000 1.133 131 Y CB 0.122 38.570 38.460 -0.020 0.000 0.987 131 Y HN 0.156 nan 8.280 nan 0.000 0.502 132 E N 1.042 121.358 120.200 0.194 0.000 2.345 132 E HA 0.004 4.344 4.350 -0.018 0.000 0.259 132 E C -0.359 176.319 176.600 0.129 0.000 1.117 132 E CA -0.504 55.939 56.400 0.073 0.000 0.913 132 E CB 0.214 30.040 29.700 0.210 0.000 1.057 132 E HN 0.257 nan 8.360 nan 0.000 0.432 133 N N 1.963 120.631 118.700 -0.054 0.000 2.454 133 N HA -0.037 4.692 4.740 -0.018 0.000 0.254 133 N C -0.649 174.919 175.510 0.097 0.000 1.228 133 N CA 0.381 53.429 53.050 -0.004 0.000 0.900 133 N CB 0.300 38.716 38.487 -0.119 0.000 1.089 133 N HN 0.443 nan 8.380 nan 0.000 0.449 134 H N -0.183 118.856 119.070 -0.052 0.000 3.016 134 H HA 0.430 4.974 4.556 -0.019 0.000 0.362 134 H C -1.279 173.995 175.328 -0.091 0.000 1.233 134 H CA -0.866 55.097 56.048 -0.141 0.000 1.124 134 H CB 0.734 30.314 29.762 -0.303 0.000 1.850 134 H HN 0.368 nan 8.280 nan 0.000 0.549 135 N N 1.718 120.277 118.700 -0.236 0.000 2.408 135 N HA 0.281 5.010 4.740 -0.018 0.000 0.280 135 N C 0.050 175.178 175.510 -0.637 0.000 1.002 135 N CA -0.550 52.198 53.050 -0.502 0.000 0.907 135 N CB 2.104 40.227 38.487 -0.607 0.000 1.161 135 N HN 0.476 nan 8.380 nan 0.000 0.488 136 I N 1.123 121.194 120.570 -0.832 0.000 2.505 136 I HA -0.026 4.134 4.170 -0.018 0.000 0.287 136 I C 0.798 176.505 176.117 -0.683 0.000 1.104 136 I CA 0.403 61.299 61.300 -0.673 0.000 1.387 136 I CB 0.373 37.913 38.000 -0.767 0.000 1.404 136 I HN 0.286 nan 8.210 nan 0.000 0.528 137 S N 8.064 123.516 115.700 -0.413 0.000 2.552 137 S HA 0.633 5.093 4.470 -0.018 0.000 0.314 137 S C -0.625 173.929 174.600 -0.077 0.000 1.099 137 S CA -0.621 57.454 58.200 -0.208 0.000 1.070 137 S CB 0.549 63.763 63.200 0.024 0.000 0.998 137 S HN 0.456 nan 8.310 nan 0.000 0.474 138 I N 5.277 125.829 120.570 -0.029 0.000 2.437 138 I HA 0.202 4.361 4.170 -0.018 0.000 0.279 138 I C 1.616 177.747 176.117 0.024 0.000 1.028 138 I CA -0.654 60.639 61.300 -0.012 0.000 1.142 138 I CB 1.628 39.612 38.000 -0.027 0.000 1.266 138 I HN 0.803 nan 8.210 nan 0.000 0.461 139 T N 2.138 116.707 114.554 0.026 0.000 2.580 139 T HA -0.182 4.158 4.350 -0.018 0.000 0.265 139 T C 0.743 175.455 174.700 0.019 0.000 1.063 139 T CA 1.321 63.436 62.100 0.026 0.000 1.170 139 T CB -0.511 68.367 68.868 0.018 0.000 0.863 139 T HN 0.550 nan 8.240 nan 0.000 0.418 140 N N 2.168 120.877 118.700 0.015 0.000 2.817 140 N HA 0.645 5.375 4.740 -0.018 0.000 0.234 140 N C -0.337 175.184 175.510 0.018 0.000 1.066 140 N CA -0.242 52.817 53.050 0.015 0.000 0.926 140 N CB 1.112 39.606 38.487 0.013 0.000 1.176 140 N HN 0.712 nan 8.380 nan 0.000 0.506 141 A N 1.701 124.533 122.820 0.020 0.000 2.567 141 A HA 0.252 4.561 4.320 -0.018 0.000 0.236 141 A C 0.369 177.971 177.584 0.029 0.000 1.088 141 A CA 0.378 52.430 52.037 0.025 0.000 0.776 141 A CB 0.191 19.208 19.000 0.027 0.000 1.033 141 A HN 0.446 nan 8.150 nan 0.000 0.513 142 T N -0.038 114.538 114.554 0.037 0.000 2.900 142 T HA 0.330 4.669 4.350 -0.018 0.000 0.303 142 T C 0.814 175.542 174.700 0.046 0.000 1.142 142 T CA 0.067 62.189 62.100 0.037 0.000 1.007 142 T CB 1.619 70.508 68.868 0.036 0.000 1.156 142 T HN 0.932 nan 8.240 nan 0.000 0.490 143 V N 1.158 121.097 119.914 0.041 0.000 2.913 143 V HA -0.072 4.038 4.120 -0.018 0.000 0.260 143 V C 2.103 178.227 176.094 0.050 0.000 1.098 143 V CA 2.082 64.409 62.300 0.045 0.000 1.121 143 V CB -0.291 31.554 31.823 0.036 0.000 0.714 143 V HN 0.876 nan 8.190 nan 0.000 0.487 144 E N 0.238 120.466 120.200 0.047 0.000 2.107 144 E HA -0.161 4.179 4.350 -0.018 0.000 0.191 144 E C 1.777 178.414 176.600 0.063 0.000 0.982 144 E CA 1.327 57.754 56.400 0.045 0.000 0.809 144 E CB -0.276 29.445 29.700 0.036 0.000 0.756 144 E HN 0.622 nan 8.360 nan 0.000 0.459 145 D N 0.323 120.774 120.400 0.085 0.000 2.384 145 D HA -0.046 4.584 4.640 -0.018 0.000 0.222 145 D C 0.007 176.435 176.300 0.213 0.000 0.976 145 D CA 0.379 54.467 54.000 0.146 0.000 0.915 145 D CB -0.018 40.861 40.800 0.131 0.000 0.896 145 D HN 0.048 nan 8.370 nan 0.000 0.523 146 S N -0.398 115.387 115.700 0.142 0.000 2.579 146 S HA 0.497 4.957 4.470 -0.018 0.000 0.275 146 S C 0.742 175.414 174.600 0.120 0.000 1.345 146 S CA 0.060 58.353 58.200 0.154 0.000 1.031 146 S CB 1.688 64.947 63.200 0.099 0.000 0.892 146 S HN 0.439 nan 8.310 nan 0.000 0.529 147 G N 0.711 109.597 108.800 0.144 0.000 2.368 147 G HA2 0.288 4.238 3.960 -0.018 0.000 0.302 147 G HA3 0.288 4.238 3.960 -0.018 0.000 0.302 147 G C -0.643 174.318 174.900 0.101 0.000 1.329 147 G CA -0.405 44.721 45.100 0.045 0.000 0.935 147 G HN 0.899 nan 8.290 nan 0.000 0.590 148 T N -0.943 113.641 114.554 0.049 0.000 2.728 148 T HA 0.694 5.034 4.350 -0.018 0.000 0.296 148 T C -0.496 174.290 174.700 0.142 0.000 0.940 148 T CA -0.249 61.946 62.100 0.157 0.000 1.013 148 T CB 0.498 69.456 68.868 0.150 0.000 0.912 148 T HN 0.525 nan 8.240 nan 0.000 0.484 149 Y N 2.763 123.185 120.300 0.203 0.000 2.568 149 Y HA 0.682 5.221 4.550 -0.018 0.000 0.327 149 Y C -0.212 175.897 175.900 0.347 0.000 1.163 149 Y CA -0.825 57.404 58.100 0.215 0.000 1.219 149 Y CB 1.585 40.135 38.460 0.149 0.000 1.308 149 Y HN 0.908 nan 8.280 nan 0.000 0.503 150 Y N -1.522 119.013 120.300 0.393 0.000 2.643 150 Y HA 0.490 5.028 4.550 -0.020 0.000 0.347 150 Y C -1.371 174.697 175.900 0.280 0.000 1.208 150 Y CA -2.236 56.022 58.100 0.263 0.000 1.245 150 Y CB -0.263 38.299 38.460 0.170 0.000 1.369 150 Y HN 0.832 nan 8.280 nan 0.000 0.487 151 c N 0.821 119.552 118.600 0.219 0.000 2.531 151 c HA 1.063 5.623 4.570 -0.018 0.000 0.369 151 c C 0.095 174.290 174.090 0.175 0.000 1.258 151 c CA -0.063 56.250 56.329 -0.027 0.000 1.876 151 c CB 1.311 43.523 42.510 -0.497 0.000 2.256 151 c HN 1.437 nan 8.230 nan 0.000 0.510 152 T N -1.771 112.861 114.554 0.129 0.000 2.864 152 T HA 0.895 5.235 4.350 -0.018 0.000 0.299 152 T C -0.435 174.354 174.700 0.149 0.000 1.166 152 T CA 0.254 62.481 62.100 0.211 0.000 1.007 152 T CB 1.384 70.430 68.868 0.297 0.000 1.219 152 T HN 2.553 nan 8.240 nan 0.000 0.506 153 G N 0.732 109.643 108.800 0.187 0.000 2.411 153 G HA2 0.494 4.444 3.960 -0.018 0.000 0.295 153 G HA3 0.494 4.444 3.960 -0.018 0.000 0.295 153 G C -1.730 173.305 174.900 0.225 0.000 1.542 153 G CA -0.939 44.267 45.100 0.176 0.000 0.814 153 G HN 0.946 nan 8.290 nan 0.000 0.557 154 K N 0.046 120.569 120.400 0.206 0.000 2.227 154 K HA 0.708 5.018 4.320 -0.018 0.000 0.280 154 K C -0.997 175.754 176.600 0.252 0.000 1.041 154 K CA -0.645 55.764 56.287 0.203 0.000 0.905 154 K CB 1.896 34.484 32.500 0.147 0.000 1.068 154 K HN 0.276 nan 8.250 nan 0.000 0.470 155 V N 4.650 124.770 119.914 0.344 0.000 2.444 155 V HA 0.246 4.355 4.120 -0.018 0.000 0.294 155 V C -0.742 175.503 176.094 0.252 0.000 1.022 155 V CA -0.736 61.705 62.300 0.234 0.000 0.850 155 V CB 0.409 32.359 31.823 0.212 0.000 0.992 155 V HN 1.064 nan 8.190 nan 0.000 0.426 156 W N 5.833 127.132 121.300 -0.002 0.000 5.158 156 W HA -0.245 4.401 4.660 -0.023 0.000 0.393 156 W C 1.255 177.740 176.519 -0.056 0.000 1.508 156 W CA 0.820 58.103 57.345 -0.103 0.000 0.901 156 W CB -0.978 28.345 29.460 -0.229 0.000 2.676 156 W HN 0.864 nan 8.180 nan 0.000 1.392 157 Q N -3.685 116.192 119.800 0.129 0.000 2.261 157 Q HA -0.238 4.092 4.340 -0.018 0.000 0.155 157 Q C 0.322 176.338 176.000 0.027 0.000 0.598 157 Q CA 2.198 58.044 55.803 0.071 0.000 1.376 157 Q CB -1.733 27.049 28.738 0.074 0.000 1.356 157 Q HN 0.632 nan 8.270 nan 0.000 0.947 158 L N 1.656 122.892 121.223 0.021 0.000 2.344 158 L HA 0.410 4.740 4.340 -0.018 0.000 0.272 158 L C 0.520 177.204 176.870 -0.310 0.000 1.035 158 L CA -0.740 53.981 54.840 -0.199 0.000 0.807 158 L CB 0.937 42.778 42.059 -0.363 0.000 1.237 158 L HN -0.124 nan 8.230 nan 0.000 0.442 159 D N 0.400 120.504 120.400 -0.494 0.000 2.253 159 D HA 0.500 5.129 4.640 -0.018 0.000 0.249 159 D C -1.080 174.758 176.300 -0.771 0.000 1.049 159 D CA 0.110 53.894 54.000 -0.361 0.000 0.929 159 D CB 1.825 42.528 40.800 -0.161 0.000 1.176 159 D HN 0.201 nan 8.370 nan 0.000 0.437 160 Y N -0.545 119.752 120.300 -0.006 0.000 2.689 160 Y HA 0.336 4.883 4.550 -0.006 0.000 0.333 160 Y C -0.198 175.756 175.900 0.090 0.000 1.190 160 Y CA -1.052 57.060 58.100 0.020 0.000 1.063 160 Y CB 1.790 40.270 38.460 0.032 0.000 1.294 160 Y HN 0.226 nan 8.280 nan 0.000 0.466 161 E N 0.774 121.150 120.200 0.294 0.000 2.308 161 E HA 0.569 4.908 4.350 -0.018 0.000 0.275 161 E C -1.307 175.439 176.600 0.244 0.000 0.890 161 E CA -0.739 55.803 56.400 0.236 0.000 0.754 161 E CB 1.634 31.414 29.700 0.133 0.000 1.207 161 E HN 0.641 nan 8.360 nan 0.000 0.426 162 S N 3.230 119.083 115.700 0.256 0.000 2.645 162 S HA 0.303 4.763 4.470 -0.018 0.000 0.266 162 S C 0.170 174.886 174.600 0.195 0.000 1.258 162 S CA -0.882 57.457 58.200 0.233 0.000 0.990 162 S CB 1.067 64.386 63.200 0.198 0.000 0.967 162 S HN 0.530 nan 8.310 nan 0.000 0.556 163 E N 2.487 122.808 120.200 0.200 0.000 2.360 163 E HA 0.268 4.608 4.350 -0.018 0.000 0.269 163 E C -1.970 174.741 176.600 0.185 0.000 1.022 163 E CA -1.766 54.743 56.400 0.180 0.000 0.887 163 E CB 0.172 30.037 29.700 0.276 0.000 0.990 163 E HN 0.533 nan 8.360 nan 0.000 0.426 164 P HA 0.078 nan 4.420 nan 0.000 0.271 164 P C -0.556 176.878 177.300 0.224 0.000 1.233 164 P CA -0.328 62.900 63.100 0.214 0.000 0.789 164 P CB 0.679 32.450 31.700 0.118 0.000 0.951 165 L N 1.961 123.342 121.223 0.263 0.000 2.482 165 L HA 0.404 4.734 4.340 -0.018 0.000 0.269 165 L C -0.631 176.388 176.870 0.249 0.000 0.967 165 L CA -0.584 54.391 54.840 0.226 0.000 0.851 165 L CB 1.061 43.234 42.059 0.191 0.000 1.242 165 L HN 0.176 nan 8.230 nan 0.000 0.404 166 N N 5.144 123.963 118.700 0.198 0.000 2.508 166 N HA 0.483 5.212 4.740 -0.018 0.000 0.264 166 N C -0.921 174.708 175.510 0.198 0.000 1.216 166 N CA 0.296 53.462 53.050 0.193 0.000 0.943 166 N CB 1.322 39.891 38.487 0.136 0.000 1.113 166 N HN 0.570 nan 8.380 nan 0.000 0.447 167 I N 1.030 121.736 120.570 0.228 0.000 2.586 167 I HA 0.135 4.295 4.170 -0.018 0.000 0.288 167 I C -0.832 175.388 176.117 0.171 0.000 1.147 167 I CA -0.469 60.942 61.300 0.185 0.000 1.047 167 I CB 2.098 40.196 38.000 0.163 0.000 1.244 167 I HN 0.271 nan 8.210 nan 0.000 0.429 168 T N 4.801 119.426 114.554 0.117 0.000 2.824 168 T HA 0.537 4.876 4.350 -0.018 0.000 0.282 168 T C -0.436 174.311 174.700 0.079 0.000 0.993 168 T CA -0.658 61.501 62.100 0.098 0.000 0.967 168 T CB 2.332 71.248 68.868 0.080 0.000 0.960 168 T HN 0.124 nan 8.240 nan 0.000 0.441 169 V N 4.886 124.844 119.914 0.074 0.000 2.347 169 V HA 0.437 4.546 4.120 -0.018 0.000 0.280 169 V C 0.337 176.461 176.094 0.049 0.000 1.021 169 V CA -0.947 61.388 62.300 0.058 0.000 0.847 169 V CB 0.700 32.558 31.823 0.058 0.000 0.990 169 V HN 0.827 nan 8.190 nan 0.000 0.444 170 I N 1.795 122.391 120.570 0.042 0.000 2.440 170 I HA 0.640 4.800 4.170 -0.018 0.000 0.294 170 I C 0.176 176.311 176.117 0.030 0.000 0.995 170 I CA -0.926 60.396 61.300 0.036 0.000 1.306 170 I CB 0.899 38.920 38.000 0.034 0.000 1.407 170 I HN 0.400 nan 8.210 nan 0.000 0.501 171 K N 4.165 124.581 120.400 0.027 0.000 2.276 171 K HA 0.530 4.840 4.320 -0.018 0.000 0.259 171 K C -0.380 176.232 176.600 0.020 0.000 1.001 171 K CA 0.137 56.437 56.287 0.023 0.000 0.927 171 K CB 0.995 33.508 32.500 0.021 0.000 0.969 171 K HN 0.856 nan 8.250 nan 0.000 0.490 172 A N 3.540 126.370 122.820 0.017 0.000 2.263 172 A HA 0.657 4.967 4.320 -0.018 0.000 0.318 172 A C -2.020 175.571 177.584 0.013 0.000 1.111 172 A CA -1.306 50.740 52.037 0.015 0.000 0.901 172 A CB -0.502 18.506 19.000 0.013 0.000 1.280 172 A HN 0.791 nan 8.150 nan 0.000 0.503 173 P HA 0.000 nan 4.420 nan 0.000 0.216 173 P CA 0.000 63.105 63.100 0.009 0.000 0.800 173 P CB 0.000 31.705 31.700 0.008 0.000 0.726