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 1kev_1_D DATA FIRST_RESID 1 DATA SEQUENCE MKGFAMLGIN KLGWIEKERP VAGSYDAIVR PLAVSPCTSD IHTVFEGALG DATA SEQUENCE DRKNMILGHE AVGEVVEVGS EVKDFKPGDR VIVPCTTPDW RSLEVQAGFQ DATA SEQUENCE QHSNGMLAGW KFSNFKDGVF GEYFHVNDAD MNLAILPKDM PLENAVMITD DATA SEQUENCE MMTTGFHGAE LADIQMGSSV VVIGIGAVGL MGIAGAKLRG AGRIIGVGSR DATA SEQUENCE PICVEAAKFY GATDILNYKN GHIVDQVMKL TNGKGVDRVI MAGGGSETLS DATA SEQUENCE QAVSMVKPGG IISNINYHGS GDALLIPRVE WGCGMAHKTI KGGLCPGGRL DATA SEQUENCE RAEMLRDMVV YNRVDLSKLV THVYHGFDHI EEALLLMKDK PKDLIKAVVI DATA SEQUENCE L 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 0.000 176.378 176.300 0.130 0.000 1.140 1 M CA 0.000 55.394 55.300 0.156 0.000 0.988 1 M CB 0.000 32.757 32.600 0.261 0.000 1.302 2 K N 0.621 121.091 120.400 0.117 0.000 2.238 2 K HA 1.017 5.337 4.320 0.000 0.000 0.239 2 K C -0.573 176.164 176.600 0.228 0.000 0.987 2 K CA -0.584 55.795 56.287 0.153 0.000 0.857 2 K CB 2.420 34.974 32.500 0.089 0.000 1.154 2 K HN 1.039 nan 8.250 nan 0.000 0.439 3 G N 0.875 109.867 108.800 0.320 0.000 2.702 3 G HA2 0.363 4.324 3.960 0.000 0.000 0.296 3 G HA3 0.363 4.324 3.960 0.000 0.000 0.296 3 G C -2.187 172.696 174.900 -0.029 0.000 1.463 3 G CA -0.865 44.361 45.100 0.210 0.000 0.890 3 G HN 0.469 nan 8.290 nan 0.000 0.534 4 F N 2.070 121.645 119.950 -0.625 0.000 2.445 4 F HA 0.690 5.217 4.527 -0.000 0.000 0.359 4 F C 0.486 176.105 175.800 -0.301 0.000 1.101 4 F CA -0.096 57.380 58.000 -0.874 0.000 1.177 4 F CB 0.918 39.230 39.000 -1.148 0.000 1.110 4 F HN 0.708 nan 8.300 nan 0.000 0.522 5 A N 6.793 129.218 122.820 -0.658 0.000 2.485 5 A HA 0.664 4.984 4.320 0.000 0.000 0.292 5 A C -1.108 176.191 177.584 -0.476 0.000 1.147 5 A CA -1.014 50.775 52.037 -0.413 0.000 0.750 5 A CB 1.488 20.360 19.000 -0.212 0.000 1.331 5 A HN 0.780 nan 8.150 nan 0.000 0.419 6 M N 2.093 121.522 119.600 -0.284 0.000 2.084 6 M HA 0.339 4.819 4.480 0.000 0.000 0.351 6 M C -0.651 175.533 176.300 -0.193 0.000 1.240 6 M CA -0.328 54.825 55.300 -0.245 0.000 1.083 6 M CB 0.192 32.689 32.600 -0.170 0.000 1.593 6 M HN 0.703 nan 8.290 nan 0.000 0.463 7 L N 4.290 125.398 121.223 -0.193 0.000 2.209 7 L HA 0.380 4.720 4.340 0.000 0.000 0.207 7 L C 1.112 177.917 176.870 -0.109 0.000 1.094 7 L CA 0.298 55.057 54.840 -0.134 0.000 0.790 7 L CB -0.364 41.623 42.059 -0.120 0.000 0.932 7 L HN 0.890 nan 8.230 nan 0.000 0.447 8 G N -0.833 107.890 108.800 -0.128 0.000 2.349 8 G HA2 0.333 4.293 3.960 0.000 0.000 0.294 8 G HA3 0.333 4.293 3.960 0.000 0.000 0.294 8 G C -1.569 173.247 174.900 -0.140 0.000 1.380 8 G CA -0.922 44.114 45.100 -0.107 0.000 0.811 8 G HN -0.201 nan 8.290 nan 0.000 0.519 9 I N 2.145 122.647 120.570 -0.113 0.000 2.742 9 I HA 0.067 4.237 4.170 0.000 0.000 0.287 9 I C 1.208 177.224 176.117 -0.169 0.000 1.186 9 I CA 0.715 61.935 61.300 -0.132 0.000 1.417 9 I CB -0.157 37.801 38.000 -0.069 0.000 1.377 9 I HN 0.605 nan 8.210 nan 0.000 0.556 10 N N 3.329 121.834 118.700 -0.325 0.000 2.882 10 N HA -0.161 4.579 4.740 0.000 0.000 0.249 10 N C -0.579 174.773 175.510 -0.263 0.000 1.079 10 N CA 0.632 53.468 53.050 -0.356 0.000 0.800 10 N CB -0.391 38.057 38.487 -0.065 0.000 1.124 10 N HN 0.491 nan 8.380 nan 0.000 0.557 11 K N 0.806 121.036 120.400 -0.283 0.000 2.471 11 K HA 0.577 4.897 4.320 0.000 0.000 0.252 11 K C -0.140 176.323 176.600 -0.229 0.000 0.938 11 K CA -0.282 55.895 56.287 -0.183 0.000 0.796 11 K CB 2.085 34.508 32.500 -0.127 0.000 1.161 11 K HN 0.082 nan 8.250 nan 0.000 0.425 12 L N 0.847 121.959 121.223 -0.185 0.000 2.401 12 L HA 0.846 5.187 4.340 0.000 0.000 0.266 12 L C 0.167 176.856 176.870 -0.301 0.000 0.991 12 L CA -0.903 53.748 54.840 -0.315 0.000 0.818 12 L CB 2.522 44.478 42.059 -0.171 0.000 1.321 12 L HN 0.789 nan 8.230 nan 0.000 0.413 13 G N 0.635 109.078 108.800 -0.595 0.000 2.387 13 G HA2 0.337 4.297 3.960 0.000 0.000 0.294 13 G HA3 0.337 4.297 3.960 0.000 0.000 0.294 13 G C -2.520 172.192 174.900 -0.314 0.000 1.509 13 G CA -0.781 44.159 45.100 -0.268 0.000 0.806 13 G HN 0.381 nan 8.290 nan 0.000 0.546 14 W N 0.689 122.006 121.300 0.030 0.000 2.272 14 W HA 0.615 5.275 4.660 0.000 0.000 0.318 14 W C 0.971 177.488 176.519 -0.004 0.000 1.255 14 W CA -0.114 57.273 57.345 0.071 0.000 1.200 14 W CB 1.007 30.532 29.460 0.108 0.000 1.170 14 W HN 0.554 nan 8.180 nan 0.000 0.549 15 I N -0.932 119.762 120.570 0.208 0.000 3.042 15 I HA 0.575 4.745 4.170 0.000 0.000 0.310 15 I C -0.422 175.773 176.117 0.129 0.000 1.117 15 I CA -1.424 59.947 61.300 0.118 0.000 1.003 15 I CB 2.174 40.195 38.000 0.035 0.000 1.228 15 I HN 0.107 nan 8.210 nan 0.000 0.443 16 E N 2.978 123.230 120.200 0.086 0.000 2.156 16 E HA 0.472 4.822 4.350 0.000 0.000 0.279 16 E C -1.351 175.289 176.600 0.066 0.000 0.965 16 E CA -0.421 56.025 56.400 0.076 0.000 0.789 16 E CB 2.126 31.858 29.700 0.054 0.000 1.098 16 E HN 0.581 nan 8.360 nan 0.000 0.397 17 K N 1.912 122.358 120.400 0.077 0.000 2.536 17 K HA 0.206 4.526 4.320 0.000 0.000 0.269 17 K C -0.809 175.836 176.600 0.074 0.000 0.965 17 K CA -0.650 55.679 56.287 0.069 0.000 0.860 17 K CB 1.860 34.405 32.500 0.075 0.000 1.423 17 K HN 0.370 nan 8.250 nan 0.000 0.438 18 E N 2.551 122.786 120.200 0.058 0.000 2.373 18 E HA 0.007 4.357 4.350 0.000 0.000 0.267 18 E C -0.696 175.942 176.600 0.064 0.000 1.032 18 E CA -0.230 56.200 56.400 0.050 0.000 0.889 18 E CB 0.833 30.552 29.700 0.031 0.000 0.984 18 E HN 0.424 nan 8.360 nan 0.000 0.425 19 R N 5.526 126.056 120.500 0.050 0.000 2.401 19 R HA 0.151 4.491 4.340 0.000 0.000 0.299 19 R C -1.961 174.354 176.300 0.025 0.000 1.064 19 R CA -1.188 54.935 56.100 0.037 0.000 1.000 19 R CB 0.429 30.695 30.300 -0.055 0.000 0.973 19 R HN 0.360 nan 8.270 nan 0.000 0.438 20 P HA -0.010 nan 4.420 nan 0.000 0.269 20 P C -0.537 176.803 177.300 0.067 0.000 1.209 20 P CA -0.234 62.910 63.100 0.074 0.000 0.776 20 P CB 1.028 32.816 31.700 0.147 0.000 0.876 21 V N -0.596 119.357 119.914 0.065 0.000 2.713 21 V HA 0.835 4.955 4.120 0.000 0.000 0.307 21 V C 0.016 176.201 176.094 0.153 0.000 1.052 21 V CA -1.230 61.110 62.300 0.067 0.000 0.967 21 V CB 1.095 32.937 31.823 0.032 0.000 1.019 21 V HN 0.733 nan 8.190 nan 0.000 0.459 22 A N 2.350 125.246 122.820 0.126 0.000 2.303 22 A HA 0.903 5.223 4.320 0.000 0.000 0.317 22 A C 0.507 178.165 177.584 0.124 0.000 1.149 22 A CA 0.040 52.174 52.037 0.161 0.000 0.822 22 A CB 0.852 19.886 19.000 0.055 0.000 1.131 22 A HN 1.667 nan 8.150 nan 0.000 0.493 23 G N -0.394 108.505 108.800 0.164 0.000 2.537 23 G HA2 0.421 4.381 3.960 0.000 0.000 0.297 23 G HA3 0.421 4.381 3.960 0.000 0.000 0.297 23 G C 0.905 175.842 174.900 0.062 0.000 1.310 23 G CA 0.347 45.517 45.100 0.117 0.000 1.027 23 G HN 0.728 nan 8.290 nan 0.000 0.505 24 S N -1.140 114.570 115.700 0.017 0.000 2.420 24 S HA -0.155 4.315 4.470 0.000 0.000 0.237 24 S C 1.178 175.600 174.600 -0.297 0.000 1.023 24 S CA 1.588 59.689 58.200 -0.164 0.000 0.991 24 S CB -0.325 62.715 63.200 -0.267 0.000 0.792 24 S HN 0.536 nan 8.310 nan 0.000 0.488 25 Y N 0.798 121.128 120.300 0.050 0.000 2.612 25 Y HA 0.336 4.886 4.550 0.000 0.000 0.250 25 Y C 0.188 176.106 175.900 0.030 0.000 1.175 25 Y CA -0.870 57.260 58.100 0.049 0.000 1.205 25 Y CB 0.380 38.876 38.460 0.061 0.000 1.201 25 Y HN 0.117 nan 8.280 nan 0.000 0.532 26 D N 0.372 120.841 120.400 0.115 0.000 2.569 26 D HA 0.735 5.375 4.640 0.000 0.000 0.266 26 D C -0.416 175.842 176.300 -0.069 0.000 1.164 26 D CA -0.508 53.482 54.000 -0.017 0.000 1.071 26 D CB 1.760 42.509 40.800 -0.084 0.000 1.183 26 D HN 0.033 nan 8.370 nan 0.000 0.613 27 A N 0.120 122.832 122.820 -0.180 0.000 2.574 27 A HA 0.535 4.855 4.320 0.000 0.000 0.297 27 A C -1.528 175.956 177.584 -0.167 0.000 1.062 27 A CA -0.634 51.325 52.037 -0.131 0.000 0.686 27 A CB 1.268 20.201 19.000 -0.111 0.000 1.285 27 A HN 0.338 nan 8.150 nan 0.000 0.403 28 I N 2.163 122.671 120.570 -0.104 0.000 2.354 28 I HA 0.507 4.677 4.170 0.000 0.000 0.292 28 I C -0.393 175.638 176.117 -0.143 0.000 0.989 28 I CA -0.559 60.686 61.300 -0.092 0.000 1.188 28 I CB 1.027 38.995 38.000 -0.052 0.000 1.342 28 I HN 0.327 nan 8.210 nan 0.000 0.457 29 V N 7.069 126.772 119.914 -0.353 0.000 2.680 29 V HA 0.543 4.664 4.120 0.000 0.000 0.309 29 V C 0.035 175.788 176.094 -0.568 0.000 1.052 29 V CA -0.978 61.023 62.300 -0.497 0.000 0.908 29 V CB 2.458 33.846 31.823 -0.725 0.000 1.001 29 V HN 0.795 nan 8.190 nan 0.000 0.431 30 R N 4.358 124.709 120.500 -0.249 0.000 2.393 30 R HA 0.619 4.959 4.340 0.000 0.000 0.310 30 R C -2.854 173.398 176.300 -0.080 0.000 0.968 30 R CA -1.823 54.155 56.100 -0.204 0.000 0.867 30 R CB 1.706 31.861 30.300 -0.242 0.000 1.124 30 R HN 0.419 nan 8.270 nan 0.000 0.450 31 P HA 0.028 nan 4.420 nan 0.000 0.271 31 P C -0.176 177.108 177.300 -0.027 0.000 1.218 31 P CA -0.283 62.898 63.100 0.135 0.000 0.780 31 P CB 1.237 33.036 31.700 0.164 0.000 0.901 32 L N 1.134 122.348 121.223 -0.013 0.000 2.547 32 L HA 0.397 4.737 4.340 0.000 0.000 0.218 32 L C 1.014 177.841 176.870 -0.072 0.000 1.048 32 L CA 0.447 55.260 54.840 -0.045 0.000 0.859 32 L CB 0.166 42.217 42.059 -0.012 0.000 1.128 32 L HN 0.435 nan 8.230 nan 0.000 0.483 33 A N 0.237 123.023 122.820 -0.056 0.000 2.540 33 A HA 0.630 4.951 4.320 0.000 0.000 0.297 33 A C -1.107 176.448 177.584 -0.048 0.000 1.056 33 A CA -0.434 51.560 52.037 -0.072 0.000 0.700 33 A CB 1.631 20.596 19.000 -0.057 0.000 1.280 33 A HN -0.086 nan 8.150 nan 0.000 0.398 34 V N -1.144 118.740 119.914 -0.051 0.000 3.130 34 V HA 1.006 5.126 4.120 0.000 0.000 0.310 34 V C -0.333 175.778 176.094 0.028 0.000 1.158 34 V CA -0.334 61.979 62.300 0.021 0.000 1.029 34 V CB 1.573 33.480 31.823 0.140 0.000 1.057 34 V HN 1.742 nan 8.190 nan 0.000 0.436 35 S N 2.102 117.858 115.700 0.095 0.000 2.540 35 S HA 0.781 5.251 4.470 0.000 0.000 0.275 35 S C -3.117 171.564 174.600 0.135 0.000 1.123 35 S CA -1.102 57.135 58.200 0.061 0.000 0.907 35 S CB 2.452 65.657 63.200 0.007 0.000 1.081 35 S HN 0.987 nan 8.310 nan 0.000 0.476 36 P HA 0.402 nan 4.420 nan 0.000 0.281 36 P C -0.817 176.487 177.300 0.008 0.000 1.249 36 P CA -0.431 62.758 63.100 0.149 0.000 0.810 36 P CB 0.898 32.649 31.700 0.085 0.000 1.008 37 C N 1.363 120.643 119.300 -0.034 0.000 2.707 37 C HA 0.382 4.842 4.460 0.000 0.000 0.313 37 C C 2.068 177.059 174.990 0.001 0.000 1.209 37 C CA -0.075 58.914 59.018 -0.049 0.000 1.635 37 C CB 0.737 28.399 27.740 -0.130 0.000 2.206 37 C HN 0.684 nan 8.230 nan 0.000 0.485 38 T N 1.925 116.461 114.554 -0.030 0.000 2.962 38 T HA -0.094 4.256 4.350 0.000 0.000 0.270 38 T C 1.735 176.323 174.700 -0.186 0.000 1.088 38 T CA 1.901 63.945 62.100 -0.093 0.000 1.127 38 T CB -0.065 68.717 68.868 -0.143 0.000 0.883 38 T HN 0.813 nan 8.240 nan 0.000 0.493 39 S N 1.926 117.605 115.700 -0.034 0.000 2.382 39 S HA -0.122 4.348 4.470 0.000 0.000 0.228 39 S C 1.707 176.469 174.600 0.271 0.000 1.027 39 S CA 0.954 59.251 58.200 0.160 0.000 0.991 39 S CB -0.369 63.051 63.200 0.366 0.000 0.823 39 S HN 0.427 nan 8.310 nan 0.000 0.469 40 D N 1.306 121.846 120.400 0.234 0.000 2.218 40 D HA -0.014 4.626 4.640 0.000 0.000 0.204 40 D C 1.683 178.124 176.300 0.234 0.000 0.976 40 D CA 0.561 54.698 54.000 0.228 0.000 0.853 40 D CB -0.190 40.708 40.800 0.163 0.000 0.939 40 D HN 0.268 nan 8.370 nan 0.000 0.481 41 I N 0.297 121.004 120.570 0.228 0.000 2.353 41 I HA -0.171 3.999 4.170 0.000 0.000 0.248 41 I C 1.937 178.298 176.117 0.406 0.000 1.119 41 I CA 1.094 62.605 61.300 0.352 0.000 1.417 41 I CB -1.007 37.135 38.000 0.236 0.000 1.078 41 I HN 0.101 nan 8.210 nan 0.000 0.421 42 H N 0.897 120.029 119.070 0.103 0.000 2.326 42 H HA -0.057 4.499 4.556 0.000 0.000 0.301 42 H C 2.338 177.720 175.328 0.090 0.000 1.081 42 H CA 1.800 57.848 56.048 0.000 0.000 1.334 42 H CB -0.828 28.742 29.762 -0.319 0.000 1.385 42 H HN 0.192 nan 8.280 nan 0.000 0.504 43 T N 0.416 115.153 114.554 0.305 0.000 2.652 43 T HA -0.117 4.233 4.350 0.000 0.000 0.267 43 T C 2.367 177.124 174.700 0.094 0.000 1.039 43 T CA 1.725 63.960 62.100 0.224 0.000 1.153 43 T CB -0.548 68.460 68.868 0.233 0.000 0.863 43 T HN 0.074 nan 8.240 nan 0.000 0.428 44 V N 0.386 120.327 119.914 0.044 0.000 2.270 44 V HA -0.060 4.060 4.120 0.000 0.000 0.245 44 V C 2.107 178.017 176.094 -0.307 0.000 1.043 44 V CA 1.694 63.881 62.300 -0.188 0.000 1.014 44 V CB -0.713 30.902 31.823 -0.348 0.000 0.645 44 V HN 0.402 nan 8.190 nan 0.000 0.447 45 F N -0.435 119.546 119.950 0.052 0.000 2.387 45 F HA 0.097 4.625 4.527 0.001 0.000 0.294 45 F C 2.418 178.226 175.800 0.013 0.000 1.093 45 F CA 0.679 58.698 58.000 0.032 0.000 1.420 45 F CB -0.110 38.911 39.000 0.035 0.000 1.086 45 F HN 0.080 nan 8.300 nan 0.000 0.531 46 E N -0.156 120.142 120.200 0.165 0.000 2.447 46 E HA 0.120 4.470 4.350 0.000 0.000 0.195 46 E C 2.012 178.637 176.600 0.042 0.000 1.028 46 E CA 0.750 57.185 56.400 0.058 0.000 0.876 46 E CB -0.244 29.427 29.700 -0.049 0.000 0.885 46 E HN 0.356 nan 8.360 nan 0.000 0.500 47 G N 1.695 110.527 108.800 0.052 0.000 2.180 47 G HA2 -0.369 3.592 3.960 0.000 0.000 0.263 47 G HA3 -0.369 3.592 3.960 0.000 0.000 0.263 47 G C 0.686 175.626 174.900 0.067 0.000 0.989 47 G CA 0.514 45.638 45.100 0.040 0.000 0.692 47 G HN 0.435 nan 8.290 nan 0.000 0.526 48 A N -0.702 122.174 122.820 0.093 0.000 2.981 48 A HA 0.646 4.967 4.320 0.000 0.000 0.280 48 A C 1.059 178.780 177.584 0.228 0.000 1.797 48 A CA 1.285 53.404 52.037 0.136 0.000 1.456 48 A CB -0.146 18.917 19.000 0.105 0.000 1.057 48 A HN 1.484 nan 8.150 nan 0.000 0.602 49 L N -0.790 120.524 121.223 0.152 0.000 2.683 49 L HA 0.399 4.740 4.340 0.000 0.000 0.312 49 L C 0.533 177.442 176.870 0.066 0.000 1.110 49 L CA 1.626 56.547 54.840 0.136 0.000 1.560 49 L CB -0.522 41.629 42.059 0.153 0.000 2.641 49 L HN 1.435 nan 8.230 nan 0.000 0.526 50 G N -0.453 108.376 108.800 0.048 0.000 2.315 50 G HA2 0.138 4.098 3.960 0.000 0.000 0.296 50 G HA3 0.138 4.098 3.960 0.000 0.000 0.296 50 G C -1.945 172.958 174.900 0.005 0.000 1.289 50 G CA -0.189 44.922 45.100 0.018 0.000 0.996 50 G HN 0.107 nan 8.290 nan 0.000 0.487 51 D N 0.471 120.866 120.400 -0.009 0.000 2.181 51 D HA 0.743 5.383 4.640 0.000 0.000 0.248 51 D C 0.086 176.371 176.300 -0.025 0.000 1.020 51 D CA -0.249 53.739 54.000 -0.020 0.000 0.891 51 D CB 1.021 41.807 40.800 -0.022 0.000 1.187 51 D HN 0.463 nan 8.370 nan 0.000 0.443 52 R N 2.010 122.489 120.500 -0.036 0.000 2.774 52 R HA 0.497 4.837 4.340 0.000 0.000 0.272 52 R C -0.844 175.426 176.300 -0.050 0.000 1.000 52 R CA -0.841 55.236 56.100 -0.039 0.000 0.906 52 R CB 1.816 32.090 30.300 -0.043 0.000 1.227 52 R HN 0.386 nan 8.270 nan 0.000 0.468 53 K N 1.431 121.803 120.400 -0.047 0.000 2.581 53 K HA 0.261 4.581 4.320 0.000 0.000 0.249 53 K C -0.913 175.657 176.600 -0.050 0.000 0.966 53 K CA -0.394 55.861 56.287 -0.052 0.000 0.811 53 K CB 0.720 33.195 32.500 -0.041 0.000 1.223 53 K HN 0.566 nan 8.250 nan 0.000 0.438 54 N N 2.566 121.226 118.700 -0.066 0.000 2.758 54 N HA -0.217 4.523 4.740 0.000 0.000 0.248 54 N C -1.041 174.438 175.510 -0.052 0.000 1.076 54 N CA 1.029 54.043 53.050 -0.061 0.000 0.696 54 N CB -0.958 37.507 38.487 -0.036 0.000 0.979 54 N HN 0.712 nan 8.380 nan 0.000 0.550 55 M N 0.957 120.516 119.600 -0.069 0.000 2.101 55 M HA 0.350 4.830 4.480 0.000 0.000 0.340 55 M C -0.030 176.226 176.300 -0.073 0.000 1.057 55 M CA -0.587 54.680 55.300 -0.055 0.000 0.984 55 M CB 0.647 33.214 32.600 -0.055 0.000 1.560 55 M HN 0.075 nan 8.290 nan 0.000 0.435 56 I N 5.533 126.078 120.570 -0.041 0.000 2.710 56 I HA -0.020 4.150 4.170 0.000 0.000 0.286 56 I C 0.006 176.079 176.117 -0.074 0.000 1.181 56 I CA 0.052 61.330 61.300 -0.036 0.000 1.430 56 I CB 0.306 38.327 38.000 0.035 0.000 1.367 56 I HN 0.706 nan 8.210 nan 0.000 0.577 57 L N 4.662 125.833 121.223 -0.087 0.000 2.472 57 L HA 0.738 5.078 4.340 0.000 0.000 0.256 57 L C 0.607 177.012 176.870 -0.775 0.000 1.111 57 L CA -0.549 54.160 54.840 -0.218 0.000 0.800 57 L CB 0.731 42.771 42.059 -0.032 0.000 1.286 57 L HN 0.855 nan 8.230 nan 0.000 0.479 58 G N 0.150 108.350 108.800 -1.000 0.000 2.895 58 G HA2 -0.126 3.834 3.960 0.000 0.000 0.686 58 G HA3 -0.126 3.834 3.960 0.000 0.000 0.686 58 G C -0.439 174.046 174.900 -0.692 0.000 1.108 58 G CA -0.050 44.136 45.100 -1.523 0.000 0.761 58 G HN 1.114 nan 8.290 nan 0.000 0.611 59 H N -0.136 118.692 119.070 -0.403 0.000 2.985 59 H HA 0.393 4.949 4.556 0.000 0.000 0.246 59 H C -0.220 175.003 175.328 -0.175 0.000 1.181 59 H CA 0.127 56.056 56.048 -0.197 0.000 0.972 59 H CB 0.812 30.670 29.762 0.160 0.000 2.016 59 H HN 0.531 nan 8.280 nan 0.000 0.672 60 E N 1.605 121.671 120.200 -0.224 0.000 2.235 60 E HA 0.706 5.056 4.350 0.000 0.000 0.252 60 E C -1.143 175.386 176.600 -0.118 0.000 0.886 60 E CA -0.667 55.666 56.400 -0.112 0.000 0.767 60 E CB 2.284 31.925 29.700 -0.098 0.000 1.205 60 E HN 0.513 nan 8.360 nan 0.000 0.421 61 A N 1.964 124.715 122.820 -0.115 0.000 2.601 61 A HA 0.718 5.038 4.320 0.000 0.000 0.291 61 A C -1.490 176.090 177.584 -0.007 0.000 1.075 61 A CA -0.575 51.411 52.037 -0.084 0.000 0.671 61 A CB 1.576 20.463 19.000 -0.189 0.000 1.277 61 A HN 0.278 nan 8.150 nan 0.000 0.417 62 V N 0.128 120.061 119.914 0.031 0.000 2.789 62 V HA 0.900 5.021 4.120 0.000 0.000 0.311 62 V C 0.580 176.727 176.094 0.088 0.000 1.073 62 V CA 0.428 62.761 62.300 0.056 0.000 0.921 62 V CB 1.849 33.686 31.823 0.024 0.000 1.009 62 V HN 1.842 nan 8.190 nan 0.000 0.426 63 G N 2.428 111.286 108.800 0.097 0.000 2.682 63 G HA2 0.622 4.582 3.960 0.000 0.000 0.303 63 G HA3 0.622 4.582 3.960 0.000 0.000 0.303 63 G C -1.773 173.143 174.900 0.026 0.000 1.341 63 G CA -0.408 44.735 45.100 0.071 0.000 0.784 63 G HN 0.640 nan 8.290 nan 0.000 0.497 64 E N -0.316 119.880 120.200 -0.007 0.000 2.187 64 E HA 0.531 4.881 4.350 0.000 0.000 0.268 64 E C -0.718 175.868 176.600 -0.024 0.000 0.896 64 E CA -0.627 55.773 56.400 -0.002 0.000 0.766 64 E CB 2.194 31.898 29.700 0.008 0.000 1.142 64 E HN 0.228 nan 8.360 nan 0.000 0.408 65 V N 5.070 124.982 119.914 -0.003 0.000 2.521 65 V HA 0.001 4.121 4.120 0.000 0.000 0.286 65 V C 0.962 177.065 176.094 0.016 0.000 1.034 65 V CA 0.076 62.369 62.300 -0.011 0.000 1.045 65 V CB 1.129 32.968 31.823 0.025 0.000 0.974 65 V HN 0.701 nan 8.190 nan 0.000 0.480 66 V N 3.929 123.851 119.914 0.013 0.000 2.690 66 V HA 0.152 4.272 4.120 0.000 0.000 0.240 66 V C 0.628 176.731 176.094 0.015 0.000 1.078 66 V CA 0.939 63.263 62.300 0.040 0.000 1.102 66 V CB 0.171 32.052 31.823 0.097 0.000 0.800 66 V HN 1.049 nan 8.190 nan 0.000 0.479 67 E N 0.355 120.551 120.200 -0.007 0.000 2.366 67 E HA 0.631 4.981 4.350 0.000 0.000 0.278 67 E C -1.398 175.196 176.600 -0.011 0.000 0.923 67 E CA -0.718 55.676 56.400 -0.010 0.000 0.761 67 E CB 2.655 32.340 29.700 -0.025 0.000 1.231 67 E HN 0.056 nan 8.360 nan 0.000 0.443 68 V N -1.175 118.739 119.914 0.001 0.000 2.962 68 V HA 0.872 4.992 4.120 0.000 0.000 0.313 68 V C 0.480 176.571 176.094 -0.005 0.000 1.099 68 V CA -0.312 61.991 62.300 0.006 0.000 0.971 68 V CB 1.377 33.224 31.823 0.038 0.000 1.028 68 V HN 0.885 nan 8.190 nan 0.000 0.430 69 G N 1.197 109.989 108.800 -0.013 0.000 2.634 69 G HA2 0.376 4.336 3.960 0.000 0.000 0.255 69 G HA3 0.376 4.336 3.960 0.000 0.000 0.255 69 G C 1.040 175.898 174.900 -0.069 0.000 1.205 69 G CA 0.141 45.216 45.100 -0.041 0.000 0.884 69 G HN 1.677 nan 8.290 nan 0.000 0.549 70 S N -0.926 114.716 115.700 -0.096 0.000 2.469 70 S HA -0.046 4.424 4.470 0.000 0.000 0.238 70 S C 1.236 175.749 174.600 -0.144 0.000 0.998 70 S CA 1.283 59.424 58.200 -0.099 0.000 0.957 70 S CB 0.085 63.233 63.200 -0.086 0.000 0.764 70 S HN 0.534 nan 8.310 nan 0.000 0.514 71 E N 0.889 120.932 120.200 -0.262 0.000 2.481 71 E HA 0.275 4.625 4.350 0.000 0.000 0.198 71 E C -0.295 176.215 176.600 -0.151 0.000 1.027 71 E CA -0.062 56.136 56.400 -0.337 0.000 0.900 71 E CB 0.687 29.828 29.700 -0.931 0.000 0.993 71 E HN 0.363 nan 8.360 nan 0.000 0.482 72 V N 2.959 122.835 119.914 -0.064 0.000 2.470 72 V HA 0.031 4.151 4.120 0.000 0.000 0.276 72 V C 1.257 177.385 176.094 0.057 0.000 1.040 72 V CA 0.299 62.635 62.300 0.060 0.000 1.008 72 V CB 1.077 32.950 31.823 0.084 0.000 0.990 72 V HN -0.014 nan 8.190 nan 0.000 0.477 73 K N 2.109 122.555 120.400 0.076 0.000 2.365 73 K HA 0.159 4.479 4.320 0.000 0.000 0.195 73 K C 0.671 177.261 176.600 -0.016 0.000 1.079 73 K CA 0.341 56.645 56.287 0.028 0.000 0.979 73 K CB 0.360 32.875 32.500 0.024 0.000 0.929 73 K HN 0.572 nan 8.250 nan 0.000 0.523 74 D N -0.335 120.045 120.400 -0.032 0.000 2.369 74 D HA 0.146 4.786 4.640 0.000 0.000 0.211 74 D C -0.326 175.626 176.300 -0.581 0.000 1.077 74 D CA 0.185 54.014 54.000 -0.284 0.000 0.842 74 D CB 0.293 40.867 40.800 -0.377 0.000 0.947 74 D HN -0.014 nan 8.370 nan 0.000 0.509 75 F N 0.697 120.653 119.950 0.010 0.000 2.588 75 F HA 0.384 4.911 4.527 0.000 0.000 0.314 75 F C 0.195 175.997 175.800 0.003 0.000 1.069 75 F CA -1.111 56.894 58.000 0.009 0.000 0.931 75 F CB 2.085 41.093 39.000 0.014 0.000 1.260 75 F HN -0.372 nan 8.300 nan 0.000 0.465 76 K N 0.326 120.836 120.400 0.183 0.000 2.533 76 K HA 0.659 4.979 4.320 0.000 0.000 0.272 76 K C -3.403 173.251 176.600 0.089 0.000 0.985 76 K CA -2.310 54.036 56.287 0.099 0.000 0.876 76 K CB 1.894 34.424 32.500 0.049 0.000 1.452 76 K HN 0.096 nan 8.250 nan 0.000 0.439 77 P HA 0.033 nan 4.420 nan 0.000 0.264 77 P C 0.436 177.764 177.300 0.047 0.000 1.193 77 P CA 1.493 64.621 63.100 0.046 0.000 0.763 77 P CB 0.615 32.335 31.700 0.033 0.000 0.810 78 G N 1.949 110.778 108.800 0.048 0.000 2.253 78 G HA2 -0.159 3.801 3.960 0.000 0.000 0.209 78 G HA3 -0.159 3.801 3.960 0.000 0.000 0.209 78 G C -0.135 174.797 174.900 0.053 0.000 0.997 78 G CA -0.455 44.671 45.100 0.044 0.000 0.640 78 G HN 0.493 nan 8.290 nan 0.000 0.496 79 D N 1.538 121.984 120.400 0.077 0.000 2.382 79 D HA 0.445 5.085 4.640 0.000 0.000 0.245 79 D C 0.790 177.143 176.300 0.087 0.000 1.120 79 D CA 0.114 54.175 54.000 0.103 0.000 0.890 79 D CB 0.574 41.491 40.800 0.196 0.000 1.201 79 D HN 0.257 nan 8.370 nan 0.000 0.433 80 R N 1.038 121.587 120.500 0.082 0.000 2.312 80 R HA 0.505 4.845 4.340 0.000 0.000 0.311 80 R C -0.268 176.082 176.300 0.084 0.000 1.004 80 R CA -0.777 55.361 56.100 0.063 0.000 0.902 80 R CB 1.128 31.457 30.300 0.048 0.000 1.073 80 R HN 0.298 nan 8.270 nan 0.000 0.457 81 V N -0.135 119.818 119.914 0.065 0.000 2.925 81 V HA 0.602 4.722 4.120 0.000 0.000 0.311 81 V C -0.060 176.068 176.094 0.057 0.000 1.104 81 V CA -1.162 61.176 62.300 0.064 0.000 0.954 81 V CB 2.245 34.071 31.823 0.005 0.000 1.022 81 V HN 0.600 nan 8.190 nan 0.000 0.427 82 I N 2.892 123.495 120.570 0.056 0.000 2.353 82 I HA 0.523 4.693 4.170 0.000 0.000 0.293 82 I C -0.601 175.551 176.117 0.057 0.000 0.992 82 I CA -0.779 60.551 61.300 0.049 0.000 1.268 82 I CB 1.876 39.900 38.000 0.039 0.000 1.387 82 I HN 0.480 nan 8.210 nan 0.000 0.478 83 V N 8.305 128.262 119.914 0.071 0.000 2.350 83 V HA 0.306 4.426 4.120 0.000 0.000 0.285 83 V C -2.032 174.118 176.094 0.094 0.000 1.014 83 V CA -1.738 60.626 62.300 0.105 0.000 0.831 83 V CB 1.183 33.107 31.823 0.169 0.000 1.000 83 V HN 0.598 nan 8.190 nan 0.000 0.433 84 P HA 0.056 nan 4.420 nan 0.000 0.269 84 P C 1.147 178.519 177.300 0.120 0.000 1.209 84 P CA -0.144 63.002 63.100 0.076 0.000 0.776 84 P CB 0.991 32.734 31.700 0.070 0.000 0.876 85 C N 0.522 119.868 119.300 0.076 0.000 2.432 85 C HA 0.024 4.484 4.460 0.000 0.000 0.280 85 C C 0.994 176.061 174.990 0.127 0.000 1.353 85 C CA 0.442 59.536 59.018 0.127 0.000 1.766 85 C CB -1.759 25.979 27.740 -0.005 0.000 1.924 85 C HN 0.508 nan 8.230 nan 0.000 0.509 86 T N 2.383 116.955 114.554 0.030 0.000 2.743 86 T HA 0.488 4.838 4.350 0.000 0.000 0.292 86 T C 0.144 174.851 174.700 0.012 0.000 0.972 86 T CA 0.344 62.449 62.100 0.008 0.000 0.967 86 T CB 0.953 69.779 68.868 -0.070 0.000 0.926 86 T HN 0.622 nan 8.240 nan 0.000 0.459 87 T N 1.984 116.514 114.554 -0.041 0.000 3.241 87 T HA 0.465 4.815 4.350 0.000 0.000 0.387 87 T C -2.924 171.707 174.700 -0.115 0.000 1.451 87 T CA -2.163 59.917 62.100 -0.033 0.000 1.363 87 T CB 0.514 69.341 68.868 -0.067 0.000 1.074 87 T HN 0.147 nan 8.240 nan 0.000 0.598 88 P HA 0.239 nan 4.420 nan 0.000 0.271 88 P C -0.440 176.575 177.300 -0.475 0.000 1.233 88 P CA -0.280 62.544 63.100 -0.460 0.000 0.789 88 P CB 0.503 31.663 31.700 -0.901 0.000 0.951 89 D N 0.915 121.081 120.400 -0.390 0.000 2.428 89 D HA 0.058 4.698 4.640 0.000 0.000 0.221 89 D C 0.495 176.615 176.300 -0.301 0.000 1.123 89 D CA -0.035 53.836 54.000 -0.216 0.000 0.869 89 D CB 0.267 41.004 40.800 -0.105 0.000 1.032 89 D HN 0.429 nan 8.370 nan 0.000 0.506 90 W N 1.528 122.819 121.300 -0.016 0.000 2.421 90 W HA -0.059 4.601 4.660 0.000 0.000 0.270 90 W C 1.229 177.738 176.519 -0.017 0.000 1.233 90 W CA -0.064 57.272 57.345 -0.015 0.000 1.226 90 W CB 0.065 29.513 29.460 -0.020 0.000 1.121 90 W HN -0.021 nan 8.180 nan 0.000 0.579 91 R N 1.461 122.026 120.500 0.109 0.000 3.570 91 R HA 0.203 4.543 4.340 0.000 0.000 0.233 91 R C -0.221 176.090 176.300 0.018 0.000 1.492 91 R CA -0.003 56.133 56.100 0.059 0.000 1.504 91 R CB -0.183 30.133 30.300 0.027 0.000 1.314 91 R HN -0.106 nan 8.270 nan 0.000 0.687 92 S N -0.812 114.897 115.700 0.016 0.000 2.579 92 S HA 0.308 4.779 4.470 0.000 0.000 0.272 92 S C 0.689 175.299 174.600 0.017 0.000 1.141 92 S CA -1.008 57.191 58.200 -0.002 0.000 0.843 92 S CB 1.213 64.391 63.200 -0.036 0.000 1.122 92 S HN 0.275 nan 8.310 nan 0.000 0.468 93 L N 0.603 121.836 121.223 0.017 0.000 2.141 93 L HA -0.053 4.287 4.340 0.000 0.000 0.209 93 L C 2.321 179.222 176.870 0.051 0.000 1.094 93 L CA 1.404 56.263 54.840 0.032 0.000 0.763 93 L CB -0.638 41.435 42.059 0.024 0.000 0.908 93 L HN 0.744 nan 8.230 nan 0.000 0.437 94 E N -0.281 119.948 120.200 0.048 0.000 2.153 94 E HA -0.164 4.186 4.350 0.000 0.000 0.194 94 E C 2.224 178.887 176.600 0.105 0.000 0.988 94 E CA 0.848 57.304 56.400 0.094 0.000 0.811 94 E CB -0.196 29.559 29.700 0.093 0.000 0.746 94 E HN 0.182 nan 8.360 nan 0.000 0.466 95 V N 0.889 120.830 119.914 0.044 0.000 2.358 95 V HA -0.274 3.846 4.120 0.000 0.000 0.246 95 V C 2.099 178.251 176.094 0.096 0.000 1.047 95 V CA 1.793 64.123 62.300 0.050 0.000 1.035 95 V CB -0.435 31.415 31.823 0.045 0.000 0.658 95 V HN 0.304 nan 8.190 nan 0.000 0.452 96 Q N -0.299 119.553 119.800 0.087 0.000 2.291 96 Q HA -0.128 4.212 4.340 0.000 0.000 0.206 96 Q C 2.099 178.149 176.000 0.084 0.000 0.976 96 Q CA 1.546 57.398 55.803 0.080 0.000 0.875 96 Q CB -0.263 28.514 28.738 0.064 0.000 0.927 96 Q HN 0.675 nan 8.270 nan 0.000 0.450 97 A N -0.342 122.545 122.820 0.111 0.000 2.238 97 A HA 0.338 4.658 4.320 0.000 0.000 0.210 97 A C 1.396 179.072 177.584 0.152 0.000 1.179 97 A CA 0.728 52.857 52.037 0.153 0.000 0.827 97 A CB 0.126 19.249 19.000 0.204 0.000 0.856 97 A HN 0.416 nan 8.150 nan 0.000 0.488 98 G N -2.095 106.743 108.800 0.062 0.000 2.131 98 G HA2 -0.210 3.750 3.960 0.000 0.000 0.223 98 G HA3 -0.210 3.750 3.960 0.000 0.000 0.223 98 G C -0.131 174.525 174.900 -0.407 0.000 0.990 98 G CA 0.088 45.102 45.100 -0.143 0.000 0.671 98 G HN 0.429 nan 8.290 nan 0.000 0.521 99 F N 1.230 121.207 119.950 0.044 0.000 2.531 99 F HA 0.343 4.871 4.527 0.000 0.000 0.333 99 F C 1.601 177.359 175.800 -0.069 0.000 1.292 99 F CA -0.256 57.762 58.000 0.031 0.000 1.184 99 F CB 0.851 39.931 39.000 0.133 0.000 1.426 99 F HN 0.243 nan 8.300 nan 0.000 0.559 100 Q N -0.451 119.316 119.800 -0.056 0.000 2.152 100 Q HA -0.279 4.062 4.340 0.000 0.000 0.206 100 Q C 1.239 177.077 176.000 -0.271 0.000 0.985 100 Q CA 1.910 57.556 55.803 -0.262 0.000 0.863 100 Q CB -0.308 28.212 28.738 -0.364 0.000 0.904 100 Q HN 0.502 nan 8.270 nan 0.000 0.422 101 Q N 0.262 119.908 119.800 -0.258 0.000 2.297 101 Q HA -0.127 4.213 4.340 0.000 0.000 0.208 101 Q C 0.273 175.989 176.000 -0.474 0.000 0.981 101 Q CA 1.551 57.112 55.803 -0.405 0.000 0.876 101 Q CB 0.016 28.426 28.738 -0.546 0.000 0.921 101 Q HN 0.736 nan 8.270 nan 0.000 0.446 102 H N -1.196 117.885 119.070 0.019 0.000 2.467 102 H HA 0.245 4.802 4.556 0.000 0.000 0.275 102 H C -0.479 174.832 175.328 -0.027 0.000 1.131 102 H CA -0.335 55.716 56.048 0.004 0.000 0.989 102 H CB 0.468 30.232 29.762 0.003 0.000 1.696 102 H HN 0.045 nan 8.280 nan 0.000 0.574 103 S N 1.323 117.009 115.700 -0.024 0.000 2.509 103 S HA -0.022 4.448 4.470 0.000 0.000 0.287 103 S C 0.605 175.184 174.600 -0.035 0.000 1.248 103 S CA -0.619 57.541 58.200 -0.065 0.000 1.089 103 S CB 0.067 63.151 63.200 -0.193 0.000 0.900 103 S HN 0.607 nan 8.310 nan 0.000 0.496 104 N N 1.284 119.969 118.700 -0.024 0.000 2.818 104 N HA -0.113 4.627 4.740 0.000 0.000 0.250 104 N C 0.240 175.724 175.510 -0.043 0.000 1.108 104 N CA 1.387 54.414 53.050 -0.039 0.000 0.745 104 N CB -1.615 36.838 38.487 -0.056 0.000 1.104 104 N HN 1.581 nan 8.380 nan 0.000 0.557 105 G N -0.494 108.301 108.800 -0.009 0.000 2.317 105 G HA2 0.131 4.092 3.960 0.000 0.000 0.445 105 G HA3 0.131 4.092 3.960 0.000 0.000 0.445 105 G C -0.579 174.350 174.900 0.048 0.000 1.486 105 G CA -0.352 44.739 45.100 -0.016 0.000 0.991 105 G HN 0.221 nan 8.290 nan 0.000 0.660 106 M N 1.982 121.585 119.600 0.004 0.000 2.427 106 M HA 0.408 4.888 4.480 0.000 0.000 0.345 106 M C 1.213 177.616 176.300 0.172 0.000 1.653 106 M CA 0.584 55.894 55.300 0.018 0.000 1.138 106 M CB -0.625 31.928 32.600 -0.079 0.000 1.995 106 M HN 1.068 nan 8.290 nan 0.000 0.459 107 L N 3.102 124.587 121.223 0.436 0.000 4.950 107 L HA -0.293 4.047 4.340 0.000 0.000 0.413 107 L C 1.283 178.285 176.870 0.219 0.000 1.020 107 L CA 0.475 55.502 54.840 0.313 0.000 1.239 107 L CB -2.298 39.915 42.059 0.258 0.000 2.004 107 L HN 0.868 nan 8.230 nan 0.000 0.658 108 A N 0.313 123.248 122.820 0.191 0.000 2.225 108 A HA 0.171 4.491 4.320 0.000 0.000 0.215 108 A C 2.079 179.738 177.584 0.125 0.000 1.164 108 A CA 1.784 53.949 52.037 0.214 0.000 0.710 108 A CB -0.505 18.548 19.000 0.089 0.000 0.780 108 A HN 0.618 nan 8.150 nan 0.000 0.473 109 G N -1.542 107.272 108.800 0.023 0.000 2.430 109 G HA2 -0.048 3.912 3.960 0.000 0.000 0.216 109 G HA3 -0.048 3.912 3.960 0.000 0.000 0.216 109 G C 0.424 175.301 174.900 -0.039 0.000 1.146 109 G CA 0.416 45.471 45.100 -0.075 0.000 0.793 109 G HN 0.595 nan 8.290 nan 0.000 0.537 110 W N 2.365 123.539 121.300 -0.210 0.000 2.342 110 W HA 0.583 5.243 4.660 -0.000 0.000 0.310 110 W C 0.744 176.989 176.519 -0.456 0.000 1.128 110 W CA -1.689 55.480 57.345 -0.293 0.000 1.322 110 W CB 0.819 30.113 29.460 -0.278 0.000 1.251 110 W HN -0.046 nan 8.180 nan 0.000 0.439 111 K N 4.159 124.145 120.400 -0.690 0.000 2.216 111 K HA 0.105 4.426 4.320 0.000 0.000 0.207 111 K C 0.239 176.209 176.600 -1.049 0.000 1.041 111 K CA -0.007 55.532 56.287 -1.248 0.000 0.966 111 K CB -0.298 31.641 32.500 -0.935 0.000 0.955 111 K HN 0.026 nan 8.250 nan 0.000 0.468 112 F N 3.411 123.076 119.950 -0.476 0.000 2.580 112 F HA -0.172 4.355 4.527 0.000 0.000 0.398 112 F C 1.268 176.883 175.800 -0.308 0.000 1.023 112 F CA 0.923 58.748 58.000 -0.292 0.000 1.188 112 F CB -0.388 38.553 39.000 -0.098 0.000 1.005 112 F HN 0.388 nan 8.300 nan 0.000 0.546 113 S N 0.463 116.112 115.700 -0.085 0.000 3.257 113 S HA -0.381 4.090 4.470 0.000 0.000 0.300 113 S C 1.210 175.614 174.600 -0.327 0.000 1.275 113 S CA 1.259 59.396 58.200 -0.105 0.000 1.023 113 S CB -1.910 61.338 63.200 0.080 0.000 1.180 113 S HN 0.776 nan 8.310 nan 0.000 0.660 114 N N 1.465 119.699 118.700 -0.777 0.000 2.511 114 N HA 0.299 5.039 4.740 0.000 0.000 0.190 114 N C 0.957 176.201 175.510 -0.444 0.000 1.037 114 N CA 1.274 53.711 53.050 -1.022 0.000 0.895 114 N CB -0.126 37.275 38.487 -1.810 0.000 1.149 114 N HN 0.937 nan 8.380 nan 0.000 0.437 115 F N -1.989 117.731 119.950 -0.382 0.000 3.087 115 F HA 0.539 5.066 4.527 0.000 0.000 0.371 115 F C -0.201 175.494 175.800 -0.175 0.000 1.144 115 F CA -0.791 57.067 58.000 -0.237 0.000 1.030 115 F CB -0.373 38.495 39.000 -0.219 0.000 1.366 115 F HN -0.172 nan 8.300 nan 0.000 0.522 116 K N 1.256 121.474 120.400 -0.304 0.000 2.328 116 K HA 0.290 4.610 4.320 0.000 0.000 0.246 116 K C -0.963 175.615 176.600 -0.037 0.000 0.955 116 K CA -0.753 55.453 56.287 -0.134 0.000 0.817 116 K CB 1.385 33.715 32.500 -0.283 0.000 1.208 116 K HN -0.129 nan 8.250 nan 0.000 0.432 117 D N 1.764 122.201 120.400 0.061 0.000 2.487 117 D HA 0.055 4.695 4.640 0.000 0.000 0.243 117 D C 0.424 176.830 176.300 0.178 0.000 1.154 117 D CA 0.549 54.607 54.000 0.097 0.000 0.876 117 D CB 1.044 41.918 40.800 0.123 0.000 1.161 117 D HN 0.687 nan 8.370 nan 0.000 0.478 118 G N 0.525 109.342 108.800 0.028 0.000 2.525 118 G HA2 0.225 4.186 3.960 0.000 0.000 0.276 118 G HA3 0.225 4.186 3.960 0.000 0.000 0.276 118 G C 1.260 175.939 174.900 -0.368 0.000 1.388 118 G CA -0.074 44.930 45.100 -0.160 0.000 1.050 118 G HN 0.378 nan 8.290 nan 0.000 0.520 119 V N -3.290 116.203 119.914 -0.701 0.000 3.541 119 V HA 0.252 4.372 4.120 0.000 0.000 0.267 119 V C 0.971 177.059 176.094 -0.010 0.000 1.213 119 V CA 0.341 62.217 62.300 -0.707 0.000 1.149 119 V CB -0.752 30.465 31.823 -1.011 0.000 0.822 119 V HN 0.317 nan 8.190 nan 0.000 0.462 120 F N 3.163 123.077 119.950 -0.059 0.000 2.727 120 F HA 0.706 5.233 4.527 -0.000 0.000 0.349 120 F C 1.104 177.053 175.800 0.249 0.000 1.172 120 F CA -0.434 57.632 58.000 0.109 0.000 1.355 120 F CB -0.849 38.178 39.000 0.044 0.000 1.546 120 F HN 0.338 nan 8.300 nan 0.000 0.596 121 G N -0.550 108.573 108.800 0.538 0.000 2.695 121 G HA2 0.304 4.264 3.960 0.000 0.000 0.290 121 G HA3 0.304 4.264 3.960 0.000 0.000 0.290 121 G C 0.424 175.679 174.900 0.592 0.000 1.410 121 G CA -0.572 44.816 45.100 0.481 0.000 0.844 121 G HN 0.152 nan 8.290 nan 0.000 0.478 122 E N -1.122 119.311 120.200 0.388 0.000 2.160 122 E HA -0.051 4.299 4.350 0.000 0.000 0.195 122 E C -0.399 176.116 176.600 -0.142 0.000 0.991 122 E CA 1.422 57.946 56.400 0.207 0.000 0.810 122 E CB -0.007 29.757 29.700 0.108 0.000 0.742 122 E HN 0.460 nan 8.360 nan 0.000 0.466 123 Y N -1.654 118.804 120.300 0.264 0.000 2.625 123 Y HA 0.381 4.931 4.550 0.000 0.000 0.338 123 Y C -0.630 175.426 175.900 0.261 0.000 1.123 123 Y CA -1.510 56.676 58.100 0.143 0.000 1.046 123 Y CB 1.511 40.013 38.460 0.071 0.000 1.299 123 Y HN -0.122 nan 8.280 nan 0.000 0.464 124 F N -1.579 118.548 119.950 0.295 0.000 2.662 124 F HA 0.661 5.188 4.527 0.001 0.000 0.312 124 F C -1.508 174.468 175.800 0.293 0.000 1.113 124 F CA -1.238 56.911 58.000 0.248 0.000 0.951 124 F CB 1.457 40.525 39.000 0.114 0.000 1.344 124 F HN 0.533 nan 8.300 nan 0.000 0.462 125 H N 0.403 119.764 119.070 0.485 0.000 2.458 125 H HA 0.784 5.341 4.556 0.000 0.000 0.330 125 H C -1.685 173.896 175.328 0.423 0.000 1.111 125 H CA -0.722 55.518 56.048 0.319 0.000 1.245 125 H CB 1.768 31.660 29.762 0.216 0.000 1.456 125 H HN 0.662 nan 8.280 nan 0.000 0.488 126 V N 6.637 126.497 119.914 -0.091 0.000 2.407 126 V HA 0.152 4.272 4.120 0.000 0.000 0.291 126 V C -0.362 175.620 176.094 -0.187 0.000 1.018 126 V CA -1.159 61.160 62.300 0.032 0.000 0.842 126 V CB 1.174 33.056 31.823 0.098 0.000 0.996 126 V HN 0.940 nan 8.190 nan 0.000 0.426 127 N N 3.490 122.186 118.700 -0.007 0.000 2.497 127 N HA 0.076 4.817 4.740 0.000 0.000 0.271 127 N C -0.095 175.460 175.510 0.074 0.000 1.142 127 N CA -0.135 52.954 53.050 0.065 0.000 0.965 127 N CB 1.222 39.786 38.487 0.129 0.000 1.077 127 N HN 0.707 nan 8.380 nan 0.000 0.462 128 D N 0.753 121.215 120.400 0.103 0.000 3.133 128 D HA -0.184 4.456 4.640 0.000 0.000 0.239 128 D C 1.059 177.420 176.300 0.102 0.000 1.136 128 D CA 0.709 54.791 54.000 0.137 0.000 0.898 128 D CB -0.797 40.098 40.800 0.158 0.000 0.959 128 D HN 0.739 nan 8.370 nan 0.000 0.415 129 A N 2.555 125.413 122.820 0.064 0.000 1.869 129 A HA -0.279 4.041 4.320 0.000 0.000 0.218 129 A C 1.872 179.473 177.584 0.027 0.000 1.203 129 A CA 2.187 54.204 52.037 -0.034 0.000 0.638 129 A CB -0.255 18.725 19.000 -0.033 0.000 0.831 129 A HN 0.516 nan 8.150 nan 0.000 0.450 130 D N -0.917 119.614 120.400 0.219 0.000 2.221 130 D HA -0.124 4.516 4.640 0.000 0.000 0.204 130 D C 1.747 178.154 176.300 0.178 0.000 0.982 130 D CA 1.160 55.352 54.000 0.319 0.000 0.857 130 D CB -0.187 40.753 40.800 0.233 0.000 0.934 130 D HN 0.354 nan 8.370 nan 0.000 0.475 131 M N -0.508 119.141 119.600 0.083 0.000 2.492 131 M HA 0.072 4.552 4.480 0.000 0.000 0.255 131 M C 0.547 176.869 176.300 0.036 0.000 1.139 131 M CA 0.490 55.763 55.300 -0.046 0.000 1.096 131 M CB 0.153 32.680 32.600 -0.121 0.000 1.360 131 M HN -0.108 nan 8.290 nan 0.000 0.480 132 N N 0.258 119.018 118.700 0.101 0.000 2.238 132 N HA 0.362 5.102 4.740 0.000 0.000 0.235 132 N C -0.417 175.113 175.510 0.032 0.000 1.209 132 N CA 0.146 53.272 53.050 0.127 0.000 0.879 132 N CB 1.768 40.357 38.487 0.170 0.000 1.136 132 N HN 0.247 nan 8.380 nan 0.000 0.517 133 L N 0.098 121.282 121.223 -0.064 0.000 2.333 133 L HA 0.861 5.201 4.340 0.000 0.000 0.263 133 L C -0.629 176.261 176.870 0.034 0.000 1.014 133 L CA -1.027 53.705 54.840 -0.180 0.000 0.820 133 L CB 2.197 43.821 42.059 -0.726 0.000 1.352 133 L HN -0.135 nan 8.230 nan 0.000 0.421 134 A N 1.904 124.771 122.820 0.078 0.000 2.455 134 A HA 0.664 4.984 4.320 0.000 0.000 0.300 134 A C -0.907 176.796 177.584 0.199 0.000 1.040 134 A CA -0.541 51.609 52.037 0.189 0.000 0.697 134 A CB 1.327 20.391 19.000 0.107 0.000 1.265 134 A HN 0.446 nan 8.150 nan 0.000 0.407 135 I N 2.219 122.932 120.570 0.238 0.000 2.556 135 I HA 0.059 4.229 4.170 0.000 0.000 0.284 135 I C 0.175 176.347 176.117 0.093 0.000 1.114 135 I CA -0.092 61.316 61.300 0.179 0.000 1.418 135 I CB 0.810 38.888 38.000 0.129 0.000 1.394 135 I HN 0.667 nan 8.210 nan 0.000 0.552 136 L N 10.116 131.384 121.223 0.075 0.000 2.319 136 L HA 0.403 4.743 4.340 0.000 0.000 0.280 136 L C -2.204 174.681 176.870 0.027 0.000 1.099 136 L CA -1.107 53.759 54.840 0.043 0.000 0.828 136 L CB 0.382 42.464 42.059 0.039 0.000 1.150 136 L HN 0.349 nan 8.230 nan 0.000 0.442 137 P HA 0.025 nan 4.420 nan 0.000 0.265 137 P C 0.247 177.547 177.300 0.000 0.000 1.193 137 P CA -0.085 63.012 63.100 -0.004 0.000 0.765 137 P CB 0.579 32.264 31.700 -0.025 0.000 0.823 138 K N 2.572 122.972 120.400 -0.000 0.000 2.032 138 K HA -0.238 4.082 4.320 0.000 0.000 0.218 138 K C 0.379 176.980 176.600 0.002 0.000 1.054 138 K CA 1.938 58.227 56.287 0.003 0.000 0.941 138 K CB -0.157 32.343 32.500 0.001 0.000 0.720 138 K HN 0.464 nan 8.250 nan 0.000 0.449 139 D N 0.279 120.677 120.400 -0.003 0.000 2.427 139 D HA 0.037 4.677 4.640 0.000 0.000 0.224 139 D C -0.134 176.165 176.300 -0.002 0.000 1.157 139 D CA 0.015 54.014 54.000 -0.001 0.000 0.828 139 D CB 0.217 41.016 40.800 -0.001 0.000 0.974 139 D HN 0.314 nan 8.370 nan 0.000 0.498 140 M N 1.901 121.499 119.600 -0.003 0.000 2.146 140 M HA 0.265 4.745 4.480 0.000 0.000 0.357 140 M C -2.510 173.790 176.300 0.000 0.000 1.261 140 M CA -1.343 53.955 55.300 -0.004 0.000 1.106 140 M CB 1.224 33.819 32.600 -0.007 0.000 1.612 140 M HN -0.339 nan 8.290 nan 0.000 0.470 141 P HA 0.047 nan 4.420 nan 0.000 0.267 141 P C 0.310 177.609 177.300 -0.002 0.000 1.205 141 P CA -0.028 63.073 63.100 0.001 0.000 0.765 141 P CB 0.558 32.259 31.700 0.001 0.000 0.828 142 L N 2.285 123.506 121.223 -0.004 0.000 2.043 142 L HA -0.272 4.068 4.340 0.000 0.000 0.212 142 L C 1.924 178.784 176.870 -0.016 0.000 1.075 142 L CA 1.788 56.623 54.840 -0.010 0.000 0.752 142 L CB -0.746 41.304 42.059 -0.015 0.000 0.891 142 L HN 0.397 nan 8.230 nan 0.000 0.432 143 E N -0.007 120.181 120.200 -0.020 0.000 2.085 143 E HA -0.190 4.160 4.350 0.000 0.000 0.194 143 E C 1.902 178.496 176.600 -0.010 0.000 0.994 143 E CA 1.264 57.651 56.400 -0.021 0.000 0.801 143 E CB -0.346 29.340 29.700 -0.024 0.000 0.743 143 E HN 0.426 nan 8.360 nan 0.000 0.453 144 N N 0.706 119.403 118.700 -0.004 0.000 2.106 144 N HA -0.055 4.685 4.740 0.000 0.000 0.188 144 N C 1.724 177.230 175.510 -0.006 0.000 1.029 144 N CA 1.475 54.526 53.050 0.002 0.000 0.848 144 N CB -0.629 37.864 38.487 0.010 0.000 1.007 144 N HN 0.245 nan 8.380 nan 0.000 0.423 145 A N 0.823 123.639 122.820 -0.008 0.000 1.940 145 A HA -0.117 4.203 4.320 0.000 0.000 0.219 145 A C 2.406 179.981 177.584 -0.015 0.000 1.176 145 A CA 1.456 53.487 52.037 -0.010 0.000 0.631 145 A CB -0.857 18.141 19.000 -0.003 0.000 0.814 145 A HN 0.120 nan 8.150 nan 0.000 0.446 146 V N 0.006 119.911 119.914 -0.015 0.000 2.490 146 V HA -0.280 3.840 4.120 0.000 0.000 0.250 146 V C 2.535 178.612 176.094 -0.028 0.000 1.061 146 V CA 1.833 64.121 62.300 -0.020 0.000 1.064 146 V CB -0.715 31.096 31.823 -0.019 0.000 0.670 146 V HN 0.522 nan 8.190 nan 0.000 0.461 147 M N -0.817 118.766 119.600 -0.028 0.000 2.358 147 M HA -0.076 4.405 4.480 0.000 0.000 0.264 147 M C 2.068 178.324 176.300 -0.074 0.000 1.064 147 M CA 1.641 56.916 55.300 -0.042 0.000 1.093 147 M CB -0.944 31.639 32.600 -0.029 0.000 1.401 147 M HN 0.347 nan 8.290 nan 0.000 0.440 148 I N 0.100 120.629 120.570 -0.069 0.000 2.353 148 I HA -0.236 3.934 4.170 0.000 0.000 0.248 148 I C 2.405 178.473 176.117 -0.081 0.000 1.119 148 I CA 1.660 62.904 61.300 -0.093 0.000 1.417 148 I CB -0.819 37.144 38.000 -0.062 0.000 1.078 148 I HN 0.356 nan 8.210 nan 0.000 0.421 149 T N -2.449 112.077 114.554 -0.047 0.000 2.897 149 T HA -0.229 4.121 4.350 0.000 0.000 0.271 149 T C 1.298 175.975 174.700 -0.039 0.000 1.084 149 T CA 2.010 64.094 62.100 -0.027 0.000 1.123 149 T CB -0.021 68.843 68.868 -0.006 0.000 0.865 149 T HN 0.402 nan 8.240 nan 0.000 0.496 150 D N -1.003 119.361 120.400 -0.060 0.000 2.548 150 D HA 0.144 4.784 4.640 0.000 0.000 0.223 150 D C 1.842 178.084 176.300 -0.098 0.000 1.346 150 D CA -0.000 53.955 54.000 -0.075 0.000 1.318 150 D CB -0.438 40.354 40.800 -0.014 0.000 1.669 150 D HN 0.049 nan 8.370 nan 0.000 0.416 151 M N 0.732 120.280 119.600 -0.086 0.000 2.082 151 M HA -0.105 4.375 4.480 0.000 0.000 0.258 151 M C 2.419 178.627 176.300 -0.153 0.000 1.069 151 M CA 1.457 56.701 55.300 -0.094 0.000 1.102 151 M CB -1.154 31.403 32.600 -0.072 0.000 1.336 151 M HN 0.283 nan 8.290 nan 0.000 0.404 152 M N -0.800 118.660 119.600 -0.233 0.000 2.099 152 M HA -0.190 4.290 4.480 0.000 0.000 0.262 152 M C 2.272 178.296 176.300 -0.460 0.000 1.067 152 M CA 1.956 56.973 55.300 -0.472 0.000 1.124 152 M CB -0.240 32.056 32.600 -0.507 0.000 1.353 152 M HN 0.331 nan 8.290 nan 0.000 0.410 153 T N -0.396 114.008 114.554 -0.250 0.000 2.821 153 T HA -0.116 4.235 4.350 0.000 0.000 0.267 153 T C 1.478 176.155 174.700 -0.038 0.000 1.046 153 T CA 2.094 64.114 62.100 -0.134 0.000 1.139 153 T CB -0.242 68.558 68.868 -0.114 0.000 0.871 153 T HN 0.526 nan 8.240 nan 0.000 0.454 154 T N 0.364 114.884 114.554 -0.057 0.000 2.732 154 T HA 0.081 4.431 4.350 0.000 0.000 0.261 154 T C 2.052 176.802 174.700 0.084 0.000 1.040 154 T CA 1.220 63.320 62.100 0.000 0.000 1.145 154 T CB -1.001 67.834 68.868 -0.055 0.000 0.866 154 T HN 0.496 nan 8.240 nan 0.000 0.427 155 G N 1.010 109.847 108.800 0.062 0.000 2.446 155 G HA2 -0.171 3.789 3.960 0.000 0.000 0.217 155 G HA3 -0.171 3.789 3.960 0.000 0.000 0.217 155 G C 1.273 176.342 174.900 0.283 0.000 1.168 155 G CA 0.484 45.664 45.100 0.134 0.000 0.771 155 G HN 0.356 nan 8.290 nan 0.000 0.551 156 F N 0.496 120.452 119.950 0.010 0.000 2.171 156 F HA 0.006 4.533 4.527 -0.000 0.000 0.300 156 F C 2.316 178.156 175.800 0.066 0.000 1.090 156 F CA 0.777 58.791 58.000 0.024 0.000 1.293 156 F CB -1.095 37.920 39.000 0.025 0.000 1.013 156 F HN 0.311 nan 8.300 nan 0.000 0.486 157 H N -0.437 118.739 119.070 0.177 0.000 2.421 157 H HA -0.096 4.460 4.556 0.000 0.000 0.298 157 H C 2.341 177.709 175.328 0.067 0.000 1.087 157 H CA 1.009 57.112 56.048 0.093 0.000 1.330 157 H CB -0.159 29.635 29.762 0.053 0.000 1.388 157 H HN 0.323 nan 8.280 nan 0.000 0.526 158 G N -0.071 108.770 108.800 0.067 0.000 2.408 158 G HA2 -0.198 3.762 3.960 0.000 0.000 0.217 158 G HA3 -0.198 3.762 3.960 0.000 0.000 0.217 158 G C 1.869 176.751 174.900 -0.030 0.000 1.150 158 G CA 0.646 45.745 45.100 -0.002 0.000 0.776 158 G HN 0.481 nan 8.290 nan 0.000 0.542 159 A N 0.814 123.628 122.820 -0.011 0.000 1.929 159 A HA 0.079 4.399 4.320 0.000 0.000 0.216 159 A C 2.134 179.680 177.584 -0.063 0.000 1.176 159 A CA 1.733 53.741 52.037 -0.049 0.000 0.628 159 A CB -0.267 18.675 19.000 -0.096 0.000 0.816 159 A HN 0.437 nan 8.150 nan 0.000 0.444 160 E N -0.045 120.120 120.200 -0.059 0.000 2.072 160 E HA -0.115 4.235 4.350 0.000 0.000 0.191 160 E C 1.845 178.386 176.600 -0.099 0.000 0.985 160 E CA 1.115 57.478 56.400 -0.062 0.000 0.801 160 E CB -0.271 29.424 29.700 -0.008 0.000 0.750 160 E HN 0.598 nan 8.360 nan 0.000 0.452 161 L N 0.487 121.603 121.223 -0.178 0.000 2.201 161 L HA -0.081 4.259 4.340 0.000 0.000 0.212 161 L C 2.404 179.238 176.870 -0.061 0.000 1.105 161 L CA 0.580 55.333 54.840 -0.144 0.000 0.775 161 L CB -0.305 41.633 42.059 -0.201 0.000 0.913 161 L HN 0.133 nan 8.230 nan 0.000 0.440 162 A N -1.131 121.658 122.820 -0.051 0.000 2.172 162 A HA -0.192 4.128 4.320 0.000 0.000 0.216 162 A C 0.850 178.425 177.584 -0.015 0.000 1.154 162 A CA 0.748 52.772 52.037 -0.023 0.000 0.701 162 A CB -0.358 18.629 19.000 -0.020 0.000 0.789 162 A HN 0.491 nan 8.150 nan 0.000 0.465 163 D N -0.807 119.580 120.400 -0.023 0.000 2.735 163 D HA -0.155 4.485 4.640 0.000 0.000 0.235 163 D C -0.367 175.924 176.300 -0.015 0.000 1.175 163 D CA 0.531 54.522 54.000 -0.015 0.000 0.683 163 D CB -1.627 39.171 40.800 -0.003 0.000 1.008 163 D HN 0.535 nan 8.370 nan 0.000 0.416 164 I N 1.482 122.037 120.570 -0.024 0.000 2.588 164 I HA -0.032 4.138 4.170 0.000 0.000 0.283 164 I C 1.310 177.413 176.117 -0.023 0.000 1.119 164 I CA -0.041 61.245 61.300 -0.024 0.000 1.419 164 I CB 0.611 38.591 38.000 -0.034 0.000 1.394 164 I HN 0.032 nan 8.210 nan 0.000 0.562 165 Q N 6.213 126.002 119.800 -0.018 0.000 2.205 165 Q HA 0.459 4.799 4.340 0.000 0.000 0.249 165 Q C -0.521 175.467 176.000 -0.019 0.000 0.948 165 Q CA -0.790 55.003 55.803 -0.017 0.000 0.895 165 Q CB 1.799 30.529 28.738 -0.013 0.000 1.249 165 Q HN 0.567 nan 8.270 nan 0.000 0.458 166 M N 0.996 120.584 119.600 -0.019 0.000 2.292 166 M HA 0.174 4.654 4.480 0.000 0.000 0.342 166 M C 0.743 177.033 176.300 -0.016 0.000 1.538 166 M CA 0.818 56.106 55.300 -0.020 0.000 1.163 166 M CB -0.046 32.542 32.600 -0.019 0.000 1.823 166 M HN 1.017 nan 8.290 nan 0.000 0.462 167 G N 1.939 110.729 108.800 -0.016 0.000 2.184 167 G HA2 -0.181 3.779 3.960 0.000 0.000 0.206 167 G HA3 -0.181 3.779 3.960 0.000 0.000 0.206 167 G C 0.072 174.966 174.900 -0.010 0.000 0.995 167 G CA -0.313 44.780 45.100 -0.012 0.000 0.651 167 G HN 0.598 nan 8.290 nan 0.000 0.511 168 S N 0.915 116.609 115.700 -0.011 0.000 2.562 168 S HA 0.540 5.010 4.470 0.000 0.000 0.281 168 S C 0.833 175.430 174.600 -0.005 0.000 1.333 168 S CA 0.403 58.598 58.200 -0.008 0.000 1.052 168 S CB 1.219 64.414 63.200 -0.009 0.000 0.884 168 S HN 1.371 nan 8.310 nan 0.000 0.506 169 S N 1.794 117.494 115.700 -0.001 0.000 2.537 169 S HA 0.660 5.130 4.470 0.000 0.000 0.275 169 S C -0.442 174.160 174.600 0.004 0.000 1.272 169 S CA -0.713 57.488 58.200 0.002 0.000 1.050 169 S CB 0.708 63.910 63.200 0.004 0.000 0.961 169 S HN 0.399 nan 8.310 nan 0.000 0.496 170 V N 2.613 122.530 119.914 0.005 0.000 2.876 170 V HA 0.580 4.700 4.120 0.000 0.000 0.312 170 V C -0.690 175.411 176.094 0.011 0.000 1.085 170 V CA -0.798 61.506 62.300 0.007 0.000 0.945 170 V CB 2.154 33.978 31.823 0.002 0.000 1.017 170 V HN 0.846 nan 8.190 nan 0.000 0.428 171 V N 3.830 123.752 119.914 0.013 0.000 2.487 171 V HA 0.498 4.618 4.120 0.000 0.000 0.298 171 V C -0.515 175.590 176.094 0.017 0.000 1.028 171 V CA -0.571 61.739 62.300 0.016 0.000 0.860 171 V CB 2.059 33.890 31.823 0.014 0.000 0.991 171 V HN 0.611 nan 8.190 nan 0.000 0.427 172 V N 6.549 126.476 119.914 0.022 0.000 2.334 172 V HA 0.447 4.567 4.120 0.000 0.000 0.281 172 V C 0.008 176.113 176.094 0.019 0.000 1.016 172 V CA -0.354 61.959 62.300 0.022 0.000 0.832 172 V CB 1.462 33.303 31.823 0.030 0.000 0.999 172 V HN 0.685 nan 8.190 nan 0.000 0.439 173 I N 5.094 125.669 120.570 0.009 0.000 2.308 173 I HA 0.611 4.781 4.170 0.000 0.000 0.293 173 I C 0.875 176.979 176.117 -0.023 0.000 1.078 173 I CA 0.251 61.545 61.300 -0.010 0.000 1.292 173 I CB 0.618 38.609 38.000 -0.016 0.000 1.423 173 I HN 0.858 nan 8.210 nan 0.000 0.493 174 G N 6.633 115.419 108.800 -0.024 0.000 3.367 174 G HA2 -0.090 3.870 3.960 0.000 0.000 0.686 174 G HA3 -0.090 3.870 3.960 0.000 0.000 0.686 174 G C -0.410 174.500 174.900 0.018 0.000 1.146 174 G CA -0.715 44.371 45.100 -0.024 0.000 0.913 174 G HN 0.837 nan 8.290 nan 0.000 0.554 175 I N 0.887 121.481 120.570 0.040 0.000 3.637 175 I HA 0.561 4.731 4.170 0.000 0.000 0.342 175 I C 0.939 177.099 176.117 0.071 0.000 1.545 175 I CA -0.172 61.168 61.300 0.067 0.000 1.126 175 I CB 0.207 38.260 38.000 0.089 0.000 1.375 175 I HN 0.640 nan 8.210 nan 0.000 0.467 176 G N 0.777 109.606 108.800 0.048 0.000 2.535 176 G HA2 0.448 4.409 3.960 0.000 0.000 0.282 176 G HA3 0.448 4.409 3.960 0.000 0.000 0.282 176 G C 1.023 175.953 174.900 0.049 0.000 1.350 176 G CA 0.047 45.174 45.100 0.046 0.000 1.039 176 G HN 0.345 nan 8.290 nan 0.000 0.509 177 A N -1.317 121.527 122.820 0.041 0.000 1.917 177 A HA -0.084 4.236 4.320 0.000 0.000 0.219 177 A C 2.546 180.135 177.584 0.009 0.000 1.182 177 A CA 2.311 54.369 52.037 0.034 0.000 0.633 177 A CB -0.793 18.220 19.000 0.022 0.000 0.819 177 A HN 0.529 nan 8.150 nan 0.000 0.448 178 V N -0.342 119.572 119.914 0.001 0.000 2.358 178 V HA -0.164 3.956 4.120 0.000 0.000 0.246 178 V C 2.797 178.897 176.094 0.010 0.000 1.047 178 V CA 1.989 64.286 62.300 -0.005 0.000 1.035 178 V CB -1.377 30.439 31.823 -0.011 0.000 0.658 178 V HN 0.632 nan 8.190 nan 0.000 0.452 179 G N -0.449 108.362 108.800 0.019 0.000 2.422 179 G HA2 -0.165 3.796 3.960 0.000 0.000 0.218 179 G HA3 -0.165 3.796 3.960 0.000 0.000 0.218 179 G C 1.573 176.498 174.900 0.041 0.000 1.140 179 G CA 0.686 45.804 45.100 0.030 0.000 0.775 179 G HN 0.461 nan 8.290 nan 0.000 0.545 180 L N -0.020 121.232 121.223 0.048 0.000 2.056 180 L HA -0.024 4.317 4.340 0.000 0.000 0.207 180 L C 2.956 179.755 176.870 -0.119 0.000 1.078 180 L CA 0.701 55.577 54.840 0.060 0.000 0.749 180 L CB -0.311 41.843 42.059 0.159 0.000 0.901 180 L HN 0.149 nan 8.230 nan 0.000 0.433 181 M N -0.496 119.040 119.600 -0.107 0.000 2.394 181 M HA -0.032 4.448 4.480 0.000 0.000 0.264 181 M C 2.247 178.602 176.300 0.091 0.000 1.073 181 M CA 1.275 56.537 55.300 -0.064 0.000 1.111 181 M CB -1.304 31.265 32.600 -0.052 0.000 1.401 181 M HN 0.284 nan 8.290 nan 0.000 0.448 182 G N 0.180 109.011 108.800 0.051 0.000 2.403 182 G HA2 -0.101 3.859 3.960 0.000 0.000 0.216 182 G HA3 -0.101 3.859 3.960 0.000 0.000 0.216 182 G C 1.670 176.581 174.900 0.019 0.000 1.154 182 G CA 0.181 45.312 45.100 0.053 0.000 0.784 182 G HN 0.386 nan 8.290 nan 0.000 0.538 183 I N 1.247 121.830 120.570 0.022 0.000 2.202 183 I HA -0.148 4.023 4.170 0.000 0.000 0.242 183 I C 3.285 179.408 176.117 0.009 0.000 1.091 183 I CA 0.956 62.275 61.300 0.033 0.000 1.368 183 I CB -0.143 37.911 38.000 0.091 0.000 1.058 183 I HN 0.244 nan 8.210 nan 0.000 0.410 184 A N 0.790 123.599 122.820 -0.018 0.000 1.902 184 A HA -0.152 4.168 4.320 0.000 0.000 0.217 184 A C 2.411 179.911 177.584 -0.141 0.000 1.181 184 A CA 1.967 53.987 52.037 -0.029 0.000 0.623 184 A CB -1.450 17.491 19.000 -0.099 0.000 0.818 184 A HN 0.471 nan 8.150 nan 0.000 0.443 185 G N -0.617 108.054 108.800 -0.215 0.000 2.418 185 G HA2 0.015 3.975 3.960 0.000 0.000 0.217 185 G HA3 0.015 3.975 3.960 0.000 0.000 0.217 185 G C 1.735 176.455 174.900 -0.300 0.000 1.158 185 G CA 1.422 46.193 45.100 -0.548 0.000 0.771 185 G HN 0.809 nan 8.290 nan 0.000 0.545 186 A N 0.640 123.372 122.820 -0.147 0.000 1.933 186 A HA -0.016 4.304 4.320 0.000 0.000 0.218 186 A C 2.206 179.736 177.584 -0.090 0.000 1.175 186 A CA 2.114 54.095 52.037 -0.094 0.000 0.628 186 A CB -0.396 18.577 19.000 -0.045 0.000 0.814 186 A HN 0.410 nan 8.150 nan 0.000 0.444 187 K N -0.252 120.098 120.400 -0.083 0.000 2.057 187 K HA 0.011 4.331 4.320 0.000 0.000 0.206 187 K C 1.424 177.970 176.600 -0.090 0.000 1.050 187 K CA 1.094 57.342 56.287 -0.064 0.000 0.935 187 K CB -0.267 32.211 32.500 -0.038 0.000 0.715 187 K HN 0.468 nan 8.250 nan 0.000 0.439 188 L N 0.902 122.037 121.223 -0.148 0.000 2.675 188 L HA 0.006 4.346 4.340 0.000 0.000 0.238 188 L C 1.448 178.228 176.870 -0.150 0.000 1.155 188 L CA 0.156 54.898 54.840 -0.164 0.000 0.881 188 L CB 0.012 41.911 42.059 -0.266 0.000 1.008 188 L HN 0.072 nan 8.230 nan 0.000 0.443 189 R N -0.347 120.076 120.500 -0.128 0.000 2.508 189 R HA 0.275 4.615 4.340 0.000 0.000 0.300 189 R C 1.083 177.345 176.300 -0.064 0.000 0.970 189 R CA 0.604 56.646 56.100 -0.096 0.000 1.102 189 R CB 0.842 31.082 30.300 -0.100 0.000 1.246 189 R HN 0.254 nan 8.270 nan 0.000 0.539 190 G N 0.737 109.502 108.800 -0.058 0.000 2.144 190 G HA2 -0.264 3.696 3.960 0.000 0.000 0.218 190 G HA3 -0.264 3.696 3.960 0.000 0.000 0.218 190 G C 0.342 175.222 174.900 -0.034 0.000 0.988 190 G CA 0.061 45.136 45.100 -0.041 0.000 0.659 190 G HN 0.513 nan 8.290 nan 0.000 0.522 191 A N -0.218 122.580 122.820 -0.036 0.000 2.466 191 A HA 0.698 5.018 4.320 0.000 0.000 0.238 191 A C 1.544 179.117 177.584 -0.019 0.000 1.074 191 A CA 1.403 53.424 52.037 -0.026 0.000 0.774 191 A CB 0.392 19.377 19.000 -0.025 0.000 1.015 191 A HN 1.526 nan 8.150 nan 0.000 0.498 192 G N 0.330 109.122 108.800 -0.013 0.000 2.600 192 G HA2 0.232 4.192 3.960 0.000 0.000 0.225 192 G HA3 0.232 4.192 3.960 0.000 0.000 0.225 192 G C 0.660 175.557 174.900 -0.005 0.000 1.623 192 G CA -0.102 44.992 45.100 -0.010 0.000 0.903 192 G HN 0.819 nan 8.290 nan 0.000 0.574 193 R N 0.366 120.864 120.500 -0.002 0.000 2.298 193 R HA 0.480 4.820 4.340 0.000 0.000 0.310 193 R C -0.999 175.304 176.300 0.006 0.000 1.068 193 R CA -0.112 55.990 56.100 0.003 0.000 0.957 193 R CB 0.206 30.509 30.300 0.004 0.000 1.003 193 R HN 0.222 nan 8.270 nan 0.000 0.454 194 I N 6.837 127.413 120.570 0.011 0.000 2.439 194 I HA 0.284 4.455 4.170 0.000 0.000 0.283 194 I C -0.454 175.677 176.117 0.024 0.000 1.023 194 I CA -0.620 60.690 61.300 0.016 0.000 1.100 194 I CB 1.817 39.828 38.000 0.019 0.000 1.238 194 I HN 0.510 nan 8.210 nan 0.000 0.445 195 I N 5.448 126.032 120.570 0.024 0.000 2.321 195 I HA 0.459 4.630 4.170 0.000 0.000 0.291 195 I C 0.699 176.838 176.117 0.036 0.000 0.998 195 I CA -0.297 61.020 61.300 0.028 0.000 1.227 195 I CB 1.582 39.595 38.000 0.022 0.000 1.368 195 I HN 0.585 nan 8.210 nan 0.000 0.466 196 G N 5.426 114.254 108.800 0.046 0.000 2.388 196 G HA2 0.623 4.583 3.960 0.000 0.000 0.330 196 G HA3 0.623 4.583 3.960 0.000 0.000 0.330 196 G C -0.896 174.041 174.900 0.062 0.000 1.142 196 G CA -0.382 44.751 45.100 0.055 0.000 0.908 196 G HN 0.340 nan 8.290 nan 0.000 0.473 197 V N 1.181 121.132 119.914 0.062 0.000 2.448 197 V HA 0.938 5.058 4.120 0.000 0.000 0.295 197 V C 0.673 176.834 176.094 0.113 0.000 1.025 197 V CA 0.435 62.787 62.300 0.088 0.000 0.859 197 V CB 0.813 32.670 31.823 0.058 0.000 0.988 197 V HN 1.335 nan 8.190 nan 0.000 0.431 198 G N 2.882 111.802 108.800 0.201 0.000 2.341 198 G HA2 0.529 4.489 3.960 0.000 0.000 0.299 198 G HA3 0.529 4.489 3.960 0.000 0.000 0.299 198 G C -0.034 175.017 174.900 0.251 0.000 1.274 198 G CA 0.403 45.655 45.100 0.253 0.000 0.853 198 G HN 1.010 nan 8.290 nan 0.000 0.493 199 S N -1.795 114.021 115.700 0.194 0.000 2.874 199 S HA 0.238 4.708 4.470 0.000 0.000 0.271 199 S C 0.592 175.229 174.600 0.062 0.000 1.061 199 S CA -0.061 58.189 58.200 0.084 0.000 1.029 199 S CB 0.182 63.380 63.200 -0.004 0.000 0.925 199 S HN 0.593 nan 8.310 nan 0.000 0.459 200 R N 2.827 123.376 120.500 0.081 0.000 2.473 200 R HA 0.166 4.506 4.340 0.000 0.000 0.315 200 R C -1.965 174.366 176.300 0.052 0.000 0.972 200 R CA -0.868 55.268 56.100 0.060 0.000 1.047 200 R CB -0.028 30.312 30.300 0.067 0.000 0.932 200 R HN 0.301 nan 8.270 nan 0.000 0.411 201 P HA -0.282 nan 4.420 nan 0.000 0.216 201 P C 1.295 178.613 177.300 0.030 0.000 1.157 201 P CA 1.049 64.166 63.100 0.029 0.000 0.880 201 P CB 0.083 31.794 31.700 0.019 0.000 0.791 202 I N -0.942 119.646 120.570 0.030 0.000 2.264 202 I HA -0.253 3.917 4.170 0.000 0.000 0.248 202 I C 1.851 177.991 176.117 0.039 0.000 1.111 202 I CA 1.720 63.036 61.300 0.026 0.000 1.382 202 I CB -0.895 37.123 38.000 0.030 0.000 1.060 202 I HN 0.069 nan 8.210 nan 0.000 0.418 203 C N -0.595 118.740 119.300 0.058 0.000 2.475 203 C HA -0.045 4.415 4.460 0.000 0.000 0.279 203 C C 2.825 177.866 174.990 0.085 0.000 1.322 203 C CA 0.188 59.254 59.018 0.080 0.000 1.734 203 C CB -0.718 27.073 27.740 0.085 0.000 2.005 203 C HN 0.333 nan 8.230 nan 0.000 0.495 204 V N 1.262 121.218 119.914 0.070 0.000 2.407 204 V HA -0.186 3.934 4.120 0.000 0.000 0.248 204 V C 2.546 178.679 176.094 0.064 0.000 1.055 204 V CA 1.866 64.207 62.300 0.068 0.000 1.049 204 V CB -0.587 31.269 31.823 0.054 0.000 0.662 204 V HN 0.511 nan 8.190 nan 0.000 0.455 205 E N 0.333 120.561 120.200 0.047 0.000 2.072 205 E HA -0.122 4.228 4.350 0.000 0.000 0.191 205 E C 2.373 179.003 176.600 0.049 0.000 0.985 205 E CA 1.460 57.882 56.400 0.036 0.000 0.801 205 E CB -0.567 29.134 29.700 0.003 0.000 0.750 205 E HN 0.565 nan 8.360 nan 0.000 0.452 206 A N 1.501 124.349 122.820 0.046 0.000 1.933 206 A HA -0.065 4.255 4.320 0.000 0.000 0.218 206 A C 2.416 180.107 177.584 0.177 0.000 1.175 206 A CA 1.940 54.012 52.037 0.058 0.000 0.628 206 A CB -0.543 18.519 19.000 0.102 0.000 0.814 206 A HN 0.256 nan 8.150 nan 0.000 0.444 207 A N -0.013 122.916 122.820 0.183 0.000 1.883 207 A HA -0.193 4.127 4.320 0.000 0.000 0.217 207 A C 2.126 179.809 177.584 0.166 0.000 1.186 207 A CA 1.898 54.055 52.037 0.200 0.000 0.624 207 A CB -0.452 18.631 19.000 0.138 0.000 0.822 207 A HN 0.545 nan 8.150 nan 0.000 0.444 208 K N -1.630 118.842 120.400 0.120 0.000 2.057 208 K HA -0.111 4.209 4.320 0.000 0.000 0.207 208 K C 1.801 178.450 176.600 0.083 0.000 1.049 208 K CA 1.527 57.867 56.287 0.089 0.000 0.931 208 K CB -0.363 32.180 32.500 0.071 0.000 0.714 208 K HN 0.505 nan 8.250 nan 0.000 0.440 209 F N 0.574 120.480 119.950 -0.073 0.000 2.161 209 F HA -0.240 4.287 4.527 -0.000 0.000 0.300 209 F C 1.602 177.314 175.800 -0.147 0.000 1.089 209 F CA 1.462 59.364 58.000 -0.163 0.000 1.282 209 F CB -0.120 38.693 39.000 -0.312 0.000 1.010 209 F HN 0.007 nan 8.300 nan 0.000 0.485 210 Y N -0.009 120.327 120.300 0.060 0.000 2.544 210 Y HA 0.249 4.799 4.550 -0.000 0.000 0.286 210 Y C 2.050 177.911 175.900 -0.066 0.000 1.141 210 Y CA 0.494 58.578 58.100 -0.028 0.000 1.299 210 Y CB 0.003 38.533 38.460 0.116 0.000 1.030 210 Y HN 0.244 nan 8.280 nan 0.000 0.543 211 G N -1.572 107.270 108.800 0.071 0.000 2.672 211 G HA2 -0.020 3.941 3.960 0.000 0.000 0.197 211 G HA3 -0.020 3.941 3.960 0.000 0.000 0.197 211 G C 0.264 175.187 174.900 0.038 0.000 0.995 211 G CA -0.438 44.680 45.100 0.031 0.000 0.754 211 G HN 0.436 nan 8.290 nan 0.000 0.505 212 A N 1.070 123.929 122.820 0.065 0.000 2.540 212 A HA 0.543 4.863 4.320 0.000 0.000 0.239 212 A C 1.576 179.181 177.584 0.036 0.000 1.061 212 A CA 1.762 53.831 52.037 0.054 0.000 0.758 212 A CB 0.254 19.297 19.000 0.072 0.000 0.991 212 A HN 1.316 nan 8.150 nan 0.000 0.502 213 T N -0.908 113.662 114.554 0.027 0.000 3.014 213 T HA 0.289 4.639 4.350 0.000 0.000 0.250 213 T C -0.068 174.646 174.700 0.022 0.000 1.060 213 T CA 0.820 62.932 62.100 0.020 0.000 1.040 213 T CB -0.190 68.686 68.868 0.012 0.000 0.971 213 T HN 0.633 nan 8.240 nan 0.000 0.497 214 D N 0.208 120.625 120.400 0.027 0.000 2.753 214 D HA 0.593 5.233 4.640 0.000 0.000 0.224 214 D C -1.346 174.976 176.300 0.037 0.000 1.213 214 D CA -0.665 53.351 54.000 0.028 0.000 0.833 214 D CB 1.899 42.712 40.800 0.023 0.000 1.607 214 D HN 0.017 nan 8.370 nan 0.000 0.463 215 I N 1.818 122.411 120.570 0.038 0.000 2.545 215 I HA 0.469 4.639 4.170 0.000 0.000 0.292 215 I C -0.920 175.224 176.117 0.046 0.000 1.040 215 I CA -0.552 60.776 61.300 0.047 0.000 1.068 215 I CB 1.532 39.562 38.000 0.049 0.000 1.251 215 I HN 0.360 nan 8.210 nan 0.000 0.424 216 L N 5.066 126.325 121.223 0.059 0.000 2.408 216 L HA 0.466 4.806 4.340 0.000 0.000 0.268 216 L C -0.186 176.739 176.870 0.092 0.000 0.986 216 L CA -0.638 54.239 54.840 0.061 0.000 0.820 216 L CB 2.527 44.619 42.059 0.056 0.000 1.303 216 L HN 0.506 nan 8.230 nan 0.000 0.411 217 N N 1.623 120.364 118.700 0.068 0.000 2.426 217 N HA 0.085 4.825 4.740 0.000 0.000 0.257 217 N C 0.432 175.978 175.510 0.061 0.000 1.002 217 N CA -0.325 52.755 53.050 0.051 0.000 0.942 217 N CB 1.241 39.712 38.487 -0.027 0.000 1.112 217 N HN 0.555 nan 8.380 nan 0.000 0.499 218 Y N 2.790 123.104 120.300 0.024 0.000 2.574 218 Y HA 0.118 4.669 4.550 0.002 0.000 0.294 218 Y C 0.767 176.686 175.900 0.032 0.000 1.142 218 Y CA 0.797 58.914 58.100 0.028 0.000 1.314 218 Y CB -0.162 38.317 38.460 0.031 0.000 0.991 218 Y HN 0.328 nan 8.280 nan 0.000 0.555 219 K N 1.076 121.255 120.400 -0.367 0.000 2.596 219 K HA 0.127 4.448 4.320 0.000 0.000 0.211 219 K C 0.079 176.617 176.600 -0.105 0.000 1.046 219 K CA 0.107 56.235 56.287 -0.265 0.000 1.202 219 K CB -0.323 31.954 32.500 -0.373 0.000 0.925 219 K HN 0.514 nan 8.250 nan 0.000 0.486 220 N N 0.471 119.147 118.700 -0.039 0.000 2.197 220 N HA 0.083 4.823 4.740 0.000 0.000 0.228 220 N C -0.031 175.495 175.510 0.026 0.000 1.212 220 N CA -0.155 52.891 53.050 -0.008 0.000 0.883 220 N CB 1.237 39.721 38.487 -0.005 0.000 1.107 220 N HN 0.313 nan 8.380 nan 0.000 0.519 221 G N 0.370 109.200 108.800 0.051 0.000 2.298 221 G HA2 -0.190 3.770 3.960 0.000 0.000 0.309 221 G HA3 -0.190 3.770 3.960 0.000 0.000 0.309 221 G C -1.417 173.572 174.900 0.149 0.000 1.279 221 G CA -0.893 44.258 45.100 0.084 0.000 1.042 221 G HN 0.334 nan 8.290 nan 0.000 0.480 222 H N 0.627 119.718 119.070 0.035 0.000 3.145 222 H HA 0.386 4.943 4.556 0.000 0.000 0.263 222 H C 1.769 177.124 175.328 0.045 0.000 1.057 222 H CA 0.184 56.256 56.048 0.040 0.000 1.477 222 H CB 0.470 30.251 29.762 0.031 0.000 1.529 222 H HN 0.619 nan 8.280 nan 0.000 0.508 223 I N 5.162 125.719 120.570 -0.020 0.000 2.315 223 I HA -0.267 3.903 4.170 0.000 0.000 0.251 223 I C 1.743 177.724 176.117 -0.227 0.000 1.125 223 I CA 1.177 62.431 61.300 -0.076 0.000 1.392 223 I CB -0.124 37.884 38.000 0.014 0.000 1.065 223 I HN 0.540 nan 8.210 nan 0.000 0.424 224 V N 0.507 120.084 119.914 -0.562 0.000 2.307 224 V HA -0.281 3.840 4.120 0.000 0.000 0.245 224 V C 2.182 178.106 176.094 -0.283 0.000 1.045 224 V CA 2.146 64.180 62.300 -0.444 0.000 1.024 224 V CB -0.893 30.608 31.823 -0.537 0.000 0.651 224 V HN 0.375 nan 8.190 nan 0.000 0.449 225 D N -0.382 119.832 120.400 -0.311 0.000 2.123 225 D HA -0.179 4.462 4.640 0.000 0.000 0.196 225 D C 2.358 178.634 176.300 -0.040 0.000 0.992 225 D CA 1.189 55.151 54.000 -0.063 0.000 0.833 225 D CB -0.243 40.591 40.800 0.057 0.000 0.954 225 D HN 0.512 nan 8.370 nan 0.000 0.455 226 Q N 0.100 119.870 119.800 -0.050 0.000 2.061 226 Q HA -0.107 4.233 4.340 0.000 0.000 0.204 226 Q C 2.400 178.388 176.000 -0.019 0.000 0.984 226 Q CA 1.004 56.797 55.803 -0.018 0.000 0.846 226 Q CB -0.081 28.653 28.738 -0.006 0.000 0.902 226 Q HN 0.193 nan 8.270 nan 0.000 0.421 227 V N 0.866 120.758 119.914 -0.037 0.000 2.343 227 V HA -0.276 3.844 4.120 0.000 0.000 0.247 227 V C 2.302 178.387 176.094 -0.015 0.000 1.051 227 V CA 1.393 63.679 62.300 -0.023 0.000 1.036 227 V CB -0.453 31.352 31.823 -0.030 0.000 0.654 227 V HN 0.408 nan 8.190 nan 0.000 0.451 228 M N -0.269 119.318 119.600 -0.021 0.000 2.117 228 M HA -0.169 4.311 4.480 0.000 0.000 0.262 228 M C 2.145 178.445 176.300 0.001 0.000 1.065 228 M CA 1.711 57.008 55.300 -0.007 0.000 1.114 228 M CB -1.182 31.416 32.600 -0.003 0.000 1.361 228 M HN 0.321 nan 8.290 nan 0.000 0.408 229 K N 0.084 120.485 120.400 0.002 0.000 2.097 229 K HA -0.074 4.247 4.320 0.000 0.000 0.206 229 K C 2.061 178.664 176.600 0.006 0.000 1.049 229 K CA 0.998 57.289 56.287 0.007 0.000 0.933 229 K CB -0.254 32.251 32.500 0.009 0.000 0.717 229 K HN 0.299 nan 8.250 nan 0.000 0.442 230 L N 0.584 121.810 121.223 0.004 0.000 2.141 230 L HA -0.108 4.232 4.340 0.000 0.000 0.209 230 L C 2.120 178.993 176.870 0.006 0.000 1.094 230 L CA 1.273 56.116 54.840 0.006 0.000 0.763 230 L CB -0.441 41.621 42.059 0.006 0.000 0.908 230 L HN 0.286 nan 8.230 nan 0.000 0.437 231 T N -4.343 110.213 114.554 0.005 0.000 3.186 231 T HA 0.056 4.406 4.350 0.000 0.000 0.257 231 T C 0.894 175.598 174.700 0.006 0.000 1.029 231 T CA -0.243 61.860 62.100 0.005 0.000 0.916 231 T CB -0.430 68.441 68.868 0.005 0.000 1.041 231 T HN 0.406 nan 8.240 nan 0.000 0.562 232 N N 1.082 119.786 118.700 0.006 0.000 2.708 232 N HA -0.261 4.479 4.740 0.000 0.000 0.249 232 N C 1.012 176.527 175.510 0.008 0.000 1.097 232 N CA 0.720 53.775 53.050 0.007 0.000 0.710 232 N CB -1.420 37.071 38.487 0.006 0.000 1.032 232 N HN 1.057 nan 8.380 nan 0.000 0.551 233 G N -0.644 108.161 108.800 0.009 0.000 2.143 233 G HA2 -0.304 3.656 3.960 0.000 0.000 0.249 233 G HA3 -0.304 3.656 3.960 0.000 0.000 0.249 233 G C 0.918 175.825 174.900 0.011 0.000 0.981 233 G CA 0.764 45.871 45.100 0.011 0.000 0.665 233 G HN 0.468 nan 8.290 nan 0.000 0.528 234 K N 0.212 120.618 120.400 0.010 0.000 2.166 234 K HA 0.415 4.735 4.320 0.000 0.000 0.201 234 K C 1.651 178.259 176.600 0.012 0.000 1.052 234 K CA 1.382 57.675 56.287 0.010 0.000 0.969 234 K CB -0.263 32.241 32.500 0.008 0.000 0.761 234 K HN 1.719 nan 8.250 nan 0.000 0.459 235 G N 0.750 109.556 108.800 0.011 0.000 2.610 235 G HA2 -0.173 3.787 3.960 0.000 0.000 0.304 235 G HA3 -0.173 3.787 3.960 0.000 0.000 0.304 235 G C -0.546 174.361 174.900 0.012 0.000 1.309 235 G CA -0.421 44.687 45.100 0.012 0.000 0.906 235 G HN 0.271 nan 8.290 nan 0.000 0.521 236 V N -3.277 116.645 119.914 0.015 0.000 3.113 236 V HA 0.834 4.954 4.120 0.000 0.000 0.316 236 V C 0.773 176.878 176.094 0.017 0.000 1.125 236 V CA 0.277 62.585 62.300 0.013 0.000 1.026 236 V CB 1.958 33.788 31.823 0.012 0.000 1.080 236 V HN 0.719 nan 8.190 nan 0.000 0.444 237 D N 0.372 120.780 120.400 0.014 0.000 2.120 237 D HA 0.089 4.729 4.640 0.000 0.000 0.202 237 D C 0.476 176.788 176.300 0.019 0.000 0.972 237 D CA 1.219 55.228 54.000 0.015 0.000 0.837 237 D CB 0.300 41.105 40.800 0.007 0.000 0.989 237 D HN 0.435 nan 8.370 nan 0.000 0.469 238 R N 0.014 120.524 120.500 0.016 0.000 2.837 238 R HA 0.634 4.974 4.340 0.000 0.000 0.271 238 R C -0.798 175.513 176.300 0.019 0.000 0.993 238 R CA -0.835 55.276 56.100 0.018 0.000 0.931 238 R CB 2.417 32.722 30.300 0.009 0.000 1.206 238 R HN -0.209 nan 8.270 nan 0.000 0.474 239 V N 2.798 122.725 119.914 0.022 0.000 2.668 239 V HA 0.502 4.622 4.120 0.000 0.000 0.304 239 V C -0.298 175.809 176.094 0.021 0.000 1.071 239 V CA -0.695 61.618 62.300 0.021 0.000 0.894 239 V CB 2.377 34.215 31.823 0.025 0.000 1.008 239 V HN 0.565 nan 8.190 nan 0.000 0.425 240 I N 4.941 125.523 120.570 0.019 0.000 2.355 240 I HA 0.459 4.629 4.170 0.000 0.000 0.288 240 I C -0.230 175.902 176.117 0.024 0.000 0.999 240 I CA -0.381 60.931 61.300 0.021 0.000 1.163 240 I CB 1.758 39.768 38.000 0.017 0.000 1.316 240 I HN 0.480 nan 8.210 nan 0.000 0.454 241 M N 5.888 125.509 119.600 0.035 0.000 2.077 241 M HA 0.364 4.844 4.480 0.000 0.000 0.348 241 M C 0.527 176.843 176.300 0.027 0.000 1.252 241 M CA 0.045 55.369 55.300 0.041 0.000 1.096 241 M CB 1.262 33.910 32.600 0.080 0.000 1.568 241 M HN 0.756 nan 8.290 nan 0.000 0.456 242 A N 2.867 125.689 122.820 0.005 0.000 2.585 242 A HA 0.684 5.004 4.320 0.000 0.000 0.266 242 A C 0.506 178.070 177.584 -0.034 0.000 1.178 242 A CA 0.002 52.032 52.037 -0.011 0.000 0.966 242 A CB 0.501 19.503 19.000 0.003 0.000 1.170 242 A HN 0.829 nan 8.150 nan 0.000 0.558 243 G N -2.234 106.539 108.800 -0.044 0.000 2.601 243 G HA2 0.656 4.616 3.960 0.000 0.000 0.291 243 G HA3 0.656 4.616 3.960 0.000 0.000 0.291 243 G C -0.069 174.787 174.900 -0.073 0.000 1.456 243 G CA 0.146 45.209 45.100 -0.063 0.000 0.804 243 G HN 1.857 nan 8.290 nan 0.000 0.499 244 G N -1.499 107.254 108.800 -0.079 0.000 2.655 244 G HA2 0.493 4.453 3.960 0.000 0.000 0.680 244 G HA3 0.493 4.453 3.960 0.000 0.000 0.680 244 G C 0.480 175.380 174.900 -0.000 0.000 1.302 244 G CA 0.175 45.228 45.100 -0.079 0.000 0.872 244 G HN 2.016 nan 8.290 nan 0.000 0.540 245 G N -1.330 107.476 108.800 0.010 0.000 2.588 245 G HA2 0.561 4.521 3.960 0.000 0.000 0.281 245 G HA3 0.561 4.521 3.960 0.000 0.000 0.281 245 G C 1.389 176.342 174.900 0.088 0.000 1.236 245 G CA 0.926 46.057 45.100 0.052 0.000 0.969 245 G HN 1.515 nan 8.290 nan 0.000 0.504 246 S N 0.146 115.883 115.700 0.062 0.000 2.440 246 S HA -0.128 4.342 4.470 0.000 0.000 0.238 246 S C 2.149 176.729 174.600 -0.032 0.000 1.010 246 S CA 1.455 59.642 58.200 -0.021 0.000 0.972 246 S CB -0.128 63.030 63.200 -0.069 0.000 0.774 246 S HN 0.798 nan 8.310 nan 0.000 0.501 247 E N 1.834 122.030 120.200 -0.006 0.000 2.418 247 E HA -0.128 4.222 4.350 0.000 0.000 0.197 247 E C 1.544 178.146 176.600 0.004 0.000 1.026 247 E CA 1.375 57.773 56.400 -0.004 0.000 0.862 247 E CB -1.071 28.637 29.700 0.012 0.000 0.799 247 E HN 0.656 nan 8.360 nan 0.000 0.518 248 T N -0.582 113.978 114.554 0.011 0.000 2.962 248 T HA -0.104 4.246 4.350 0.000 0.000 0.270 248 T C 1.861 176.564 174.700 0.005 0.000 1.088 248 T CA 0.851 62.959 62.100 0.013 0.000 1.127 248 T CB -0.268 68.614 68.868 0.024 0.000 0.883 248 T HN 0.123 nan 8.240 nan 0.000 0.493 249 L N 1.465 122.676 121.223 -0.020 0.000 2.056 249 L HA 0.130 4.470 4.340 0.000 0.000 0.207 249 L C 2.745 179.585 176.870 -0.051 0.000 1.078 249 L CA 1.796 56.606 54.840 -0.051 0.000 0.749 249 L CB -1.178 40.816 42.059 -0.108 0.000 0.901 249 L HN 0.326 nan 8.230 nan 0.000 0.433 250 S N -1.165 114.510 115.700 -0.041 0.000 2.368 250 S HA -0.242 4.228 4.470 0.000 0.000 0.225 250 S C 1.932 176.541 174.600 0.015 0.000 1.030 250 S CA 1.597 59.784 58.200 -0.021 0.000 0.999 250 S CB -0.181 63.015 63.200 -0.006 0.000 0.844 250 S HN 0.667 nan 8.310 nan 0.000 0.459 251 Q N 0.442 120.257 119.800 0.025 0.000 2.050 251 Q HA -0.048 4.292 4.340 0.000 0.000 0.202 251 Q C 2.559 178.567 176.000 0.015 0.000 0.980 251 Q CA 1.550 57.371 55.803 0.030 0.000 0.840 251 Q CB -0.433 28.321 28.738 0.025 0.000 0.898 251 Q HN 0.673 nan 8.270 nan 0.000 0.424 252 A N 0.441 123.268 122.820 0.011 0.000 1.908 252 A HA -0.153 4.167 4.320 0.000 0.000 0.218 252 A C 2.350 179.952 177.584 0.030 0.000 1.181 252 A CA 1.449 53.495 52.037 0.016 0.000 0.627 252 A CB -0.731 18.277 19.000 0.014 0.000 0.818 252 A HN 0.223 nan 8.150 nan 0.000 0.445 253 V N -0.098 119.832 119.914 0.026 0.000 2.407 253 V HA -0.197 3.923 4.120 0.000 0.000 0.248 253 V C 2.695 178.838 176.094 0.082 0.000 1.055 253 V CA 2.280 64.617 62.300 0.062 0.000 1.049 253 V CB -0.666 31.170 31.823 0.021 0.000 0.662 253 V HN 0.560 nan 8.190 nan 0.000 0.455 254 S N 0.584 116.320 115.700 0.059 0.000 2.428 254 S HA -0.084 4.386 4.470 0.000 0.000 0.230 254 S C 1.836 176.460 174.600 0.040 0.000 1.014 254 S CA 1.805 60.041 58.200 0.060 0.000 0.957 254 S CB -0.213 63.024 63.200 0.062 0.000 0.784 254 S HN 0.785 nan 8.310 nan 0.000 0.499 255 M N -0.207 119.409 119.600 0.026 0.000 2.492 255 M HA 0.340 4.821 4.480 0.000 0.000 0.255 255 M C 0.595 176.911 176.300 0.027 0.000 1.139 255 M CA 0.243 55.552 55.300 0.014 0.000 1.096 255 M CB -0.027 32.570 32.600 -0.005 0.000 1.360 255 M HN -0.022 nan 8.290 nan 0.000 0.480 256 V N 2.909 122.848 119.914 0.043 0.000 2.732 256 V HA 0.243 4.363 4.120 0.000 0.000 0.297 256 V C -0.001 176.126 176.094 0.055 0.000 1.060 256 V CA -0.536 61.794 62.300 0.049 0.000 1.038 256 V CB 1.264 33.125 31.823 0.064 0.000 1.003 256 V HN 0.361 nan 8.190 nan 0.000 0.481 257 K N 5.711 126.138 120.400 0.044 0.000 2.126 257 K HA 0.363 4.683 4.320 0.000 0.000 0.257 257 K C -2.490 174.139 176.600 0.049 0.000 1.007 257 K CA -1.447 54.864 56.287 0.040 0.000 0.928 257 K CB 0.417 32.932 32.500 0.026 0.000 1.013 257 K HN 0.464 nan 8.250 nan 0.000 0.473 258 P HA -0.042 nan 4.420 nan 0.000 0.264 258 P C 0.361 177.686 177.300 0.043 0.000 1.193 258 P CA 0.885 64.013 63.100 0.046 0.000 0.763 258 P CB 0.486 32.205 31.700 0.031 0.000 0.810 259 G N 1.952 110.795 108.800 0.071 0.000 2.175 259 G HA2 -0.147 3.813 3.960 0.000 0.000 0.244 259 G HA3 -0.147 3.813 3.960 0.000 0.000 0.244 259 G C 0.615 175.546 174.900 0.051 0.000 0.982 259 G CA -0.226 44.905 45.100 0.052 0.000 0.641 259 G HN 0.864 nan 8.290 nan 0.000 0.527 260 G N -0.699 108.139 108.800 0.063 0.000 2.563 260 G HA2 0.662 4.622 3.960 0.000 0.000 0.283 260 G HA3 0.662 4.622 3.960 0.000 0.000 0.283 260 G C -0.172 174.771 174.900 0.073 0.000 1.309 260 G CA -0.508 44.626 45.100 0.057 0.000 1.022 260 G HN 0.754 nan 8.290 nan 0.000 0.501 261 I N -0.424 120.182 120.570 0.059 0.000 2.582 261 I HA 0.361 4.531 4.170 0.000 0.000 0.292 261 I C -0.807 175.342 176.117 0.054 0.000 1.066 261 I CA -0.537 60.801 61.300 0.062 0.000 1.053 261 I CB 2.489 40.515 38.000 0.043 0.000 1.241 261 I HN 0.175 nan 8.210 nan 0.000 0.421 262 I N 3.939 124.545 120.570 0.060 0.000 2.362 262 I HA 0.289 4.459 4.170 0.000 0.000 0.289 262 I C -0.108 176.032 176.117 0.039 0.000 0.994 262 I CA -0.277 61.051 61.300 0.047 0.000 1.158 262 I CB 1.895 39.923 38.000 0.047 0.000 1.315 262 I HN 0.456 nan 8.210 nan 0.000 0.451 263 S N 5.415 121.133 115.700 0.030 0.000 2.530 263 S HA 0.382 4.852 4.470 0.000 0.000 0.322 263 S C -0.659 173.964 174.600 0.038 0.000 1.085 263 S CA -0.637 57.577 58.200 0.023 0.000 1.096 263 S CB 0.650 63.850 63.200 -0.000 0.000 0.988 263 S HN 0.643 nan 8.310 nan 0.000 0.466 264 N N 3.940 122.674 118.700 0.056 0.000 2.419 264 N HA 0.479 5.219 4.740 0.000 0.000 0.277 264 N C 0.449 176.010 175.510 0.084 0.000 1.006 264 N CA -0.549 52.554 53.050 0.088 0.000 0.923 264 N CB 0.710 39.280 38.487 0.138 0.000 1.140 264 N HN 0.708 nan 8.380 nan 0.000 0.488 265 I N -1.043 119.567 120.570 0.067 0.000 4.225 265 I HA 0.431 4.601 4.170 0.000 0.000 0.327 265 I C -0.108 176.024 176.117 0.025 0.000 1.422 265 I CA -0.602 60.732 61.300 0.056 0.000 1.150 265 I CB -0.069 37.963 38.000 0.053 0.000 1.192 265 I HN 0.273 nan 8.210 nan 0.000 0.440 266 N N 2.264 120.961 118.700 -0.005 0.000 2.458 266 N HA 0.038 4.778 4.740 0.000 0.000 0.270 266 N C -0.900 174.523 175.510 -0.144 0.000 1.102 266 N CA -0.254 52.713 53.050 -0.139 0.000 0.967 266 N CB 0.530 38.837 38.487 -0.301 0.000 1.078 266 N HN 0.267 nan 8.380 nan 0.000 0.471 267 Y N 5.762 125.950 120.300 -0.185 0.000 2.600 267 Y HA 0.198 4.749 4.550 0.001 0.000 0.351 267 Y C -0.401 175.499 175.900 -0.000 0.000 1.042 267 Y CA -0.899 57.174 58.100 -0.044 0.000 1.333 267 Y CB -0.728 37.722 38.460 -0.017 0.000 1.172 267 Y HN 0.487 nan 8.280 nan 0.000 0.517 268 H N 4.569 123.805 119.070 0.276 0.000 2.864 268 H HA 0.243 4.799 4.556 -0.000 0.000 0.281 268 H C 0.720 176.084 175.328 0.059 0.000 1.093 268 H CA 0.498 56.606 56.048 0.100 0.000 1.453 268 H CB 0.814 30.620 29.762 0.074 0.000 1.462 268 H HN 0.923 nan 8.280 nan 0.000 0.480 269 G N 2.459 111.213 108.800 -0.077 0.000 4.044 269 G HA2 0.222 4.182 3.960 0.000 0.000 0.297 269 G HA3 0.222 4.182 3.960 0.000 0.000 0.297 269 G C -0.389 174.436 174.900 -0.125 0.000 1.101 269 G CA -0.211 44.818 45.100 -0.119 0.000 0.884 269 G HN 0.395 nan 8.290 nan 0.000 0.538 270 S N -0.943 114.719 115.700 -0.063 0.000 2.537 270 S HA 0.842 5.312 4.470 0.000 0.000 0.270 270 S C 0.133 174.723 174.600 -0.017 0.000 1.142 270 S CA 0.039 58.205 58.200 -0.055 0.000 0.870 270 S CB 2.125 65.268 63.200 -0.095 0.000 1.112 270 S HN 1.565 nan 8.310 nan 0.000 0.466 271 G N 1.994 110.785 108.800 -0.016 0.000 2.710 271 G HA2 -0.076 3.884 3.960 0.000 0.000 0.668 271 G HA3 -0.076 3.884 3.960 0.000 0.000 0.668 271 G C -0.540 174.354 174.900 -0.010 0.000 1.320 271 G CA 0.196 45.288 45.100 -0.014 0.000 0.860 271 G HN 0.629 nan 8.290 nan 0.000 0.538 272 D N 0.060 120.450 120.400 -0.017 0.000 2.369 272 D HA 0.527 5.168 4.640 0.000 0.000 0.231 272 D C 1.340 177.623 176.300 -0.027 0.000 0.967 272 D CA 1.929 55.919 54.000 -0.017 0.000 0.905 272 D CB 0.471 41.261 40.800 -0.017 0.000 1.044 272 D HN 1.144 nan 8.370 nan 0.000 0.487 273 A N -0.491 122.305 122.820 -0.040 0.000 2.594 273 A HA 0.667 4.987 4.320 0.000 0.000 0.291 273 A C -1.797 175.737 177.584 -0.084 0.000 1.105 273 A CA -0.572 51.429 52.037 -0.060 0.000 0.694 273 A CB 0.898 19.865 19.000 -0.055 0.000 1.291 273 A HN 0.030 nan 8.150 nan 0.000 0.410 274 L N 0.545 121.699 121.223 -0.115 0.000 2.325 274 L HA 0.649 4.989 4.340 0.000 0.000 0.278 274 L C -0.422 176.369 176.870 -0.132 0.000 1.023 274 L CA -0.357 54.396 54.840 -0.145 0.000 0.811 274 L CB 1.443 43.374 42.059 -0.214 0.000 1.249 274 L HN 0.657 nan 8.230 nan 0.000 0.431 275 L N 3.786 124.937 121.223 -0.120 0.000 2.309 275 L HA 0.575 4.915 4.340 0.000 0.000 0.282 275 L C -0.690 176.087 176.870 -0.155 0.000 1.036 275 L CA 0.094 54.864 54.840 -0.117 0.000 0.806 275 L CB 1.092 43.105 42.059 -0.077 0.000 1.220 275 L HN 0.416 nan 8.230 nan 0.000 0.429 276 I N 6.634 127.088 120.570 -0.194 0.000 2.382 276 I HA 0.315 4.485 4.170 0.000 0.000 0.285 276 I C -1.936 174.089 176.117 -0.154 0.000 1.007 276 I CA -1.757 59.374 61.300 -0.282 0.000 1.142 276 I CB 1.554 39.212 38.000 -0.569 0.000 1.289 276 I HN 0.520 nan 8.210 nan 0.000 0.453 277 P HA 0.079 nan 4.420 nan 0.000 0.265 277 P C 0.495 177.846 177.300 0.086 0.000 1.222 277 P CA -0.084 63.022 63.100 0.010 0.000 0.767 277 P CB 1.105 32.822 31.700 0.029 0.000 0.801 278 R N 2.878 123.435 120.500 0.095 0.000 2.103 278 R HA -0.139 4.202 4.340 0.000 0.000 0.234 278 R C 1.712 178.109 176.300 0.162 0.000 1.132 278 R CA 2.055 58.248 56.100 0.155 0.000 0.925 278 R CB -0.716 29.645 30.300 0.102 0.000 0.842 278 R HN 0.243 nan 8.270 nan 0.000 0.430 279 V N 1.105 121.083 119.914 0.106 0.000 2.287 279 V HA -0.227 3.893 4.120 0.000 0.000 0.248 279 V C 2.024 178.181 176.094 0.105 0.000 1.053 279 V CA 2.202 64.554 62.300 0.087 0.000 1.027 279 V CB -0.535 31.325 31.823 0.060 0.000 0.646 279 V HN 0.393 nan 8.190 nan 0.000 0.447 280 E N -1.439 118.835 120.200 0.122 0.000 2.268 280 E HA -0.195 4.155 4.350 0.000 0.000 0.195 280 E C 1.566 178.292 176.600 0.210 0.000 0.995 280 E CA 0.702 57.182 56.400 0.133 0.000 0.836 280 E CB -0.228 29.541 29.700 0.114 0.000 0.763 280 E HN 0.769 nan 8.360 nan 0.000 0.491 281 W N 0.704 122.009 121.300 0.009 0.000 3.405 281 W HA 0.269 4.929 4.660 0.001 0.000 0.300 281 W C 0.850 177.369 176.519 0.001 0.000 1.286 281 W CA 0.545 57.893 57.345 0.004 0.000 1.762 281 W CB -0.169 29.290 29.460 -0.002 0.000 1.087 281 W HN 0.118 nan 8.180 nan 0.000 0.703 282 G N 0.868 109.700 108.800 0.054 0.000 2.283 282 G HA2 -0.351 3.610 3.960 0.000 0.000 0.280 282 G HA3 -0.351 3.610 3.960 0.000 0.000 0.280 282 G C 0.800 175.643 174.900 -0.094 0.000 1.029 282 G CA 0.045 45.115 45.100 -0.049 0.000 0.840 282 G HN 0.572 nan 8.290 nan 0.000 0.505 283 C N -2.381 116.918 119.300 -0.002 0.000 4.331 283 C HA 0.009 4.469 4.460 0.000 0.000 0.293 283 C C 2.371 177.291 174.990 -0.117 0.000 1.436 283 C CA 1.490 60.511 59.018 0.005 0.000 1.993 283 C CB -1.704 26.028 27.740 -0.013 0.000 1.266 283 C HN 2.758 nan 8.230 nan 0.000 0.795 284 G N -1.239 107.323 108.800 -0.396 0.000 2.132 284 G HA2 -0.244 3.716 3.960 0.000 0.000 0.234 284 G HA3 -0.244 3.716 3.960 0.000 0.000 0.234 284 G C 0.154 174.587 174.900 -0.779 0.000 0.989 284 G CA 0.537 45.041 45.100 -0.994 0.000 0.676 284 G HN 0.620 nan 8.290 nan 0.000 0.522 285 M N -0.668 118.592 119.600 -0.568 0.000 2.340 285 M HA 0.454 4.934 4.480 0.000 0.000 0.345 285 M C 1.841 177.935 176.300 -0.344 0.000 1.008 285 M CA 0.502 55.554 55.300 -0.414 0.000 0.987 285 M CB 0.441 32.904 32.600 -0.230 0.000 1.598 285 M HN 0.624 nan 8.290 nan 0.000 0.569 286 A N -0.813 121.777 122.820 -0.384 0.000 2.251 286 A HA 0.060 4.380 4.320 0.000 0.000 0.209 286 A C 0.541 178.105 177.584 -0.035 0.000 1.187 286 A CA 0.184 52.123 52.037 -0.164 0.000 0.823 286 A CB -0.844 18.080 19.000 -0.126 0.000 0.846 286 A HN 0.640 nan 8.150 nan 0.000 0.486 287 H N -0.812 118.139 119.070 -0.198 0.000 2.820 287 H HA -0.121 4.435 4.556 0.000 0.000 0.295 287 H C -0.507 174.805 175.328 -0.027 0.000 1.187 287 H CA 1.304 57.291 56.048 -0.101 0.000 1.144 287 H CB -1.416 28.310 29.762 -0.061 0.000 1.354 287 H HN 0.610 nan 8.280 nan 0.000 0.395 288 K N 1.809 122.246 120.400 0.061 0.000 2.206 288 K HA 0.195 4.515 4.320 0.000 0.000 0.268 288 K C 0.358 177.130 176.600 0.287 0.000 1.111 288 K CA -0.139 56.267 56.287 0.198 0.000 0.955 288 K CB 0.836 33.515 32.500 0.297 0.000 1.406 288 K HN 0.053 nan 8.250 nan 0.000 0.427 289 T N 3.144 117.812 114.554 0.190 0.000 2.919 289 T HA 0.233 4.583 4.350 0.000 0.000 0.302 289 T C 0.470 175.261 174.700 0.151 0.000 1.031 289 T CA 0.038 62.241 62.100 0.172 0.000 1.127 289 T CB 0.519 69.458 68.868 0.118 0.000 0.952 289 T HN 0.331 nan 8.240 nan 0.000 0.540 290 I N 3.082 123.732 120.570 0.135 0.000 2.418 290 I HA 0.427 4.598 4.170 0.000 0.000 0.287 290 I C 0.165 176.319 176.117 0.062 0.000 1.008 290 I CA -0.756 60.591 61.300 0.078 0.000 1.104 290 I CB 1.565 39.585 38.000 0.034 0.000 1.264 290 I HN 0.396 nan 8.210 nan 0.000 0.438 291 K N 3.706 124.137 120.400 0.052 0.000 2.352 291 K HA 0.914 5.234 4.320 0.000 0.000 0.240 291 K C -0.517 176.116 176.600 0.054 0.000 1.017 291 K CA -1.083 55.236 56.287 0.052 0.000 0.851 291 K CB 2.737 35.263 32.500 0.042 0.000 1.261 291 K HN 0.779 nan 8.250 nan 0.000 0.451 292 G N -0.293 108.549 108.800 0.070 0.000 2.657 292 G HA2 0.534 4.494 3.960 0.000 0.000 0.303 292 G HA3 0.534 4.494 3.960 0.000 0.000 0.303 292 G C -1.298 173.678 174.900 0.128 0.000 1.457 292 G CA -0.410 44.745 45.100 0.091 0.000 0.982 292 G HN 0.747 nan 8.290 nan 0.000 0.583 293 G N -0.080 108.815 108.800 0.158 0.000 2.632 293 G HA2 0.645 4.605 3.960 0.000 0.000 0.292 293 G HA3 0.645 4.605 3.960 0.000 0.000 0.292 293 G C -1.294 173.724 174.900 0.196 0.000 1.465 293 G CA -0.753 44.479 45.100 0.220 0.000 0.824 293 G HN 1.307 nan 8.290 nan 0.000 0.509 294 L N 1.279 122.571 121.223 0.115 0.000 2.461 294 L HA 0.539 4.879 4.340 0.000 0.000 0.272 294 L C 1.315 178.093 176.870 -0.154 0.000 1.197 294 L CA -0.706 54.106 54.840 -0.046 0.000 0.836 294 L CB 0.494 42.504 42.059 -0.083 0.000 1.105 294 L HN 0.881 nan 8.230 nan 0.000 0.477 295 C N 4.956 124.115 119.300 -0.235 0.000 2.637 295 C HA 0.522 4.982 4.460 0.000 0.000 0.418 295 C C -1.919 172.868 174.990 -0.339 0.000 1.319 295 C CA -1.496 57.317 59.018 -0.342 0.000 1.949 295 C CB -0.218 27.384 27.740 -0.229 0.000 2.639 295 C HN 0.758 nan 8.230 nan 0.000 0.594 296 P HA 0.519 nan 4.420 nan 0.000 0.274 296 P C 0.247 177.481 177.300 -0.109 0.000 1.246 296 P CA 0.572 63.541 63.100 -0.219 0.000 0.795 296 P CB 1.099 32.686 31.700 -0.189 0.000 1.006 297 G N -1.551 107.233 108.800 -0.026 0.000 3.085 297 G HA2 0.684 4.644 3.960 0.000 0.000 0.264 297 G HA3 0.684 4.644 3.960 0.000 0.000 0.264 297 G C -0.293 174.712 174.900 0.175 0.000 1.206 297 G CA -0.383 44.742 45.100 0.041 0.000 0.809 297 G HN 0.807 nan 8.290 nan 0.000 0.592 298 G N -1.257 107.676 108.800 0.221 0.000 2.712 298 G HA2 -0.054 3.906 3.960 0.000 0.000 0.683 298 G HA3 -0.054 3.906 3.960 0.000 0.000 0.683 298 G C 0.739 175.734 174.900 0.159 0.000 1.320 298 G CA 0.655 45.960 45.100 0.342 0.000 0.847 298 G HN 0.912 nan 8.290 nan 0.000 0.553 299 R N -0.335 120.217 120.500 0.086 0.000 2.073 299 R HA -0.019 4.321 4.340 0.000 0.000 0.234 299 R C 2.740 179.054 176.300 0.024 0.000 1.134 299 R CA 2.198 58.325 56.100 0.045 0.000 0.952 299 R CB -0.347 29.968 30.300 0.026 0.000 0.850 299 R HN 0.652 nan 8.270 nan 0.000 0.433 300 L N 1.133 122.342 121.223 -0.023 0.000 2.046 300 L HA -0.135 4.205 4.340 0.000 0.000 0.208 300 L C 2.497 179.382 176.870 0.025 0.000 1.077 300 L CA 1.861 56.693 54.840 -0.013 0.000 0.747 300 L CB -0.565 41.462 42.059 -0.053 0.000 0.896 300 L HN 0.104 nan 8.230 nan 0.000 0.432 301 R N 0.015 120.543 120.500 0.046 0.000 2.081 301 R HA -0.079 4.261 4.340 0.000 0.000 0.235 301 R C 2.134 178.456 176.300 0.037 0.000 1.131 301 R CA 1.771 57.900 56.100 0.048 0.000 0.960 301 R CB -0.912 29.418 30.300 0.051 0.000 0.856 301 R HN 0.471 nan 8.270 nan 0.000 0.436 302 A N 0.507 123.351 122.820 0.040 0.000 1.902 302 A HA -0.146 4.174 4.320 0.000 0.000 0.217 302 A C 2.008 179.612 177.584 0.032 0.000 1.181 302 A CA 1.693 53.749 52.037 0.032 0.000 0.623 302 A CB -0.502 18.525 19.000 0.045 0.000 0.818 302 A HN 0.543 nan 8.150 nan 0.000 0.443 303 E N -0.724 119.500 120.200 0.040 0.000 2.106 303 E HA -0.158 4.193 4.350 0.000 0.000 0.192 303 E C 2.095 178.719 176.600 0.039 0.000 0.984 303 E CA 1.345 57.769 56.400 0.038 0.000 0.806 303 E CB -0.256 29.469 29.700 0.040 0.000 0.750 303 E HN 0.656 nan 8.360 nan 0.000 0.458 304 M N 0.398 120.026 119.600 0.046 0.000 2.099 304 M HA -0.145 4.335 4.480 0.000 0.000 0.262 304 M C 2.294 178.637 176.300 0.073 0.000 1.067 304 M CA 1.326 56.665 55.300 0.065 0.000 1.124 304 M CB -0.157 32.483 32.600 0.066 0.000 1.353 304 M HN 0.116 nan 8.290 nan 0.000 0.410 305 L N -0.707 120.547 121.223 0.052 0.000 2.093 305 L HA -0.189 4.151 4.340 0.000 0.000 0.208 305 L C 2.680 179.561 176.870 0.018 0.000 1.085 305 L CA 1.094 55.955 54.840 0.035 0.000 0.755 305 L CB -0.731 41.313 42.059 -0.025 0.000 0.904 305 L HN 0.350 nan 8.230 nan 0.000 0.435 306 R N 0.551 121.056 120.500 0.008 0.000 2.083 306 R HA -0.198 4.142 4.340 0.000 0.000 0.237 306 R C 1.783 178.066 176.300 -0.029 0.000 1.137 306 R CA 2.131 58.225 56.100 -0.010 0.000 0.951 306 R CB -0.189 30.108 30.300 -0.005 0.000 0.851 306 R HN 0.311 nan 8.270 nan 0.000 0.434 307 D N 0.350 120.742 120.400 -0.013 0.000 2.178 307 D HA -0.180 4.460 4.640 0.000 0.000 0.201 307 D C 1.957 178.271 176.300 0.024 0.000 0.980 307 D CA 1.317 55.282 54.000 -0.057 0.000 0.842 307 D CB -0.179 40.664 40.800 0.071 0.000 0.948 307 D HN 0.354 nan 8.370 nan 0.000 0.472 308 M N 0.074 119.744 119.600 0.117 0.000 2.159 308 M HA -0.137 4.343 4.480 0.000 0.000 0.263 308 M C 2.150 178.526 176.300 0.127 0.000 1.063 308 M CA 0.889 56.295 55.300 0.177 0.000 1.110 308 M CB 0.033 32.749 32.600 0.193 0.000 1.374 308 M HN -0.079 nan 8.290 nan 0.000 0.411 309 V N -0.774 119.173 119.914 0.054 0.000 2.379 309 V HA -0.178 3.942 4.120 0.000 0.000 0.245 309 V C 2.257 178.348 176.094 -0.005 0.000 1.044 309 V CA 1.316 63.637 62.300 0.036 0.000 1.036 309 V CB -0.598 31.230 31.823 0.007 0.000 0.664 309 V HN 0.262 nan 8.190 nan 0.000 0.453 310 V N -1.122 118.728 119.914 -0.106 0.000 2.490 310 V HA -0.227 3.893 4.120 0.000 0.000 0.250 310 V C 1.870 177.834 176.094 -0.218 0.000 1.061 310 V CA 1.700 63.865 62.300 -0.224 0.000 1.064 310 V CB -0.776 30.802 31.823 -0.409 0.000 0.670 310 V HN 0.603 nan 8.190 nan 0.000 0.461 311 Y N 0.012 120.338 120.300 0.043 0.000 2.495 311 Y HA 0.272 4.822 4.550 0.000 0.000 0.293 311 Y C 1.125 177.053 175.900 0.047 0.000 1.186 311 Y CA -0.998 57.126 58.100 0.040 0.000 1.266 311 Y CB -1.546 36.937 38.460 0.037 0.000 1.101 311 Y HN 0.421 nan 8.280 nan 0.000 0.517 312 N N -0.350 118.443 118.700 0.155 0.000 2.708 312 N HA -0.242 4.498 4.740 0.000 0.000 0.249 312 N C 0.857 176.449 175.510 0.136 0.000 1.097 312 N CA 0.271 53.398 53.050 0.129 0.000 0.710 312 N CB -0.312 38.242 38.487 0.111 0.000 1.032 312 N HN 0.181 nan 8.380 nan 0.000 0.551 313 R N -0.170 120.423 120.500 0.156 0.000 2.189 313 R HA 0.169 4.509 4.340 0.000 0.000 0.218 313 R C 0.678 177.074 176.300 0.160 0.000 1.074 313 R CA 0.636 56.822 56.100 0.144 0.000 0.991 313 R CB 0.098 30.494 30.300 0.158 0.000 0.883 313 R HN 0.304 nan 8.270 nan 0.000 0.457 314 V N 0.905 120.930 119.914 0.185 0.000 2.969 314 V HA 0.220 4.340 4.120 0.000 0.000 0.304 314 V C -1.886 174.348 176.094 0.233 0.000 1.192 314 V CA -1.078 61.362 62.300 0.234 0.000 0.962 314 V CB 2.673 34.662 31.823 0.278 0.000 1.045 314 V HN -0.030 nan 8.190 nan 0.000 0.428 315 D N 4.854 125.456 120.400 0.336 0.000 2.443 315 D HA 0.345 4.986 4.640 0.000 0.000 0.221 315 D C 0.906 177.407 176.300 0.336 0.000 1.097 315 D CA -0.140 54.044 54.000 0.306 0.000 0.865 315 D CB 1.161 42.175 40.800 0.357 0.000 1.034 315 D HN 0.525 nan 8.370 nan 0.000 0.511 316 L N 2.353 123.696 121.223 0.200 0.000 2.465 316 L HA -0.074 4.266 4.340 0.000 0.000 0.224 316 L C 2.311 179.256 176.870 0.125 0.000 1.145 316 L CA 0.521 55.455 54.840 0.157 0.000 0.834 316 L CB -0.353 41.743 42.059 0.062 0.000 0.944 316 L HN 0.356 nan 8.230 nan 0.000 0.451 317 S N -0.562 115.192 115.700 0.090 0.000 2.419 317 S HA -0.151 4.319 4.470 0.000 0.000 0.233 317 S C 1.847 176.447 174.600 0.000 0.000 1.016 317 S CA 0.671 58.889 58.200 0.029 0.000 0.974 317 S CB -0.228 62.973 63.200 0.001 0.000 0.786 317 S HN 0.303 nan 8.310 nan 0.000 0.492 318 K N 1.291 121.690 120.400 -0.003 0.000 2.442 318 K HA 0.201 4.521 4.320 0.000 0.000 0.198 318 K C 1.757 178.379 176.600 0.038 0.000 1.042 318 K CA 0.460 56.695 56.287 -0.086 0.000 0.958 318 K CB -0.548 31.770 32.500 -0.304 0.000 0.766 318 K HN 0.495 nan 8.250 nan 0.000 0.474 319 L N 0.390 121.679 121.223 0.109 0.000 2.209 319 L HA 0.003 4.343 4.340 0.000 0.000 0.207 319 L C 0.605 177.512 176.870 0.063 0.000 1.094 319 L CA 0.186 55.090 54.840 0.106 0.000 0.790 319 L CB 0.052 42.172 42.059 0.102 0.000 0.932 319 L HN -0.232 nan 8.230 nan 0.000 0.447 320 V N 0.893 120.831 119.914 0.039 0.000 2.387 320 V HA 0.020 4.140 4.120 0.000 0.000 0.260 320 V C 1.354 177.460 176.094 0.020 0.000 1.054 320 V CA 0.506 62.825 62.300 0.033 0.000 0.967 320 V CB 0.564 32.394 31.823 0.011 0.000 1.036 320 V HN 0.400 nan 8.190 nan 0.000 0.481 321 T N 0.574 115.173 114.554 0.074 0.000 3.037 321 T HA 0.153 4.503 4.350 0.000 0.000 0.252 321 T C 0.457 175.097 174.700 -0.101 0.000 1.073 321 T CA 0.319 62.438 62.100 0.031 0.000 1.091 321 T CB 0.031 68.977 68.868 0.131 0.000 0.935 321 T HN 0.611 nan 8.240 nan 0.000 0.488 322 H N -0.037 119.001 119.070 -0.054 0.000 2.667 322 H HA 0.738 5.294 4.556 -0.000 0.000 0.353 322 H C -1.327 173.910 175.328 -0.151 0.000 1.072 322 H CA -0.762 55.212 56.048 -0.125 0.000 1.214 322 H CB 2.088 31.834 29.762 -0.026 0.000 1.600 322 H HN 0.040 nan 8.280 nan 0.000 0.527 323 V N 4.185 123.962 119.914 -0.227 0.000 2.531 323 V HA 0.357 4.477 4.120 0.000 0.000 0.301 323 V C -1.040 174.810 176.094 -0.407 0.000 1.034 323 V CA -0.816 61.358 62.300 -0.209 0.000 0.865 323 V CB 0.824 32.552 31.823 -0.158 0.000 0.995 323 V HN 0.652 nan 8.190 nan 0.000 0.424 324 Y N 2.176 122.337 120.300 -0.233 0.000 2.587 324 Y HA 0.704 5.254 4.550 -0.000 0.000 0.337 324 Y C -0.075 175.588 175.900 -0.395 0.000 1.065 324 Y CA -0.895 57.023 58.100 -0.304 0.000 1.126 324 Y CB 1.807 40.062 38.460 -0.342 0.000 1.279 324 Y HN 0.631 nan 8.280 nan 0.000 0.489 325 H N -0.046 119.010 119.070 -0.024 0.000 2.727 325 H HA 0.623 5.179 4.556 0.000 0.000 0.330 325 H C -0.305 175.107 175.328 0.140 0.000 0.986 325 H CA -0.485 55.581 56.048 0.029 0.000 1.251 325 H CB 1.534 31.295 29.762 -0.002 0.000 1.493 325 H HN 0.897 nan 8.280 nan 0.000 0.515 326 G N 1.706 110.629 108.800 0.206 0.000 3.014 326 G HA2 -0.192 3.768 3.960 0.000 0.000 0.683 326 G HA3 -0.192 3.768 3.960 0.000 0.000 0.683 326 G C -0.071 174.958 174.900 0.215 0.000 1.271 326 G CA -0.858 44.376 45.100 0.223 0.000 0.843 326 G HN 0.422 nan 8.290 nan 0.000 0.612 327 F N 1.088 121.069 119.950 0.052 0.000 2.115 327 F HA -0.105 4.422 4.527 -0.000 0.000 0.300 327 F C 2.412 178.232 175.800 0.034 0.000 1.092 327 F CA 2.399 60.425 58.000 0.043 0.000 1.245 327 F CB 0.049 39.064 39.000 0.025 0.000 0.995 327 F HN 0.559 nan 8.300 nan 0.000 0.481 328 D N -1.602 118.887 120.400 0.147 0.000 2.354 328 D HA -0.180 4.460 4.640 0.000 0.000 0.216 328 D C 1.614 177.827 176.300 -0.144 0.000 0.970 328 D CA 1.169 55.128 54.000 -0.068 0.000 0.905 328 D CB -0.539 40.114 40.800 -0.246 0.000 0.903 328 D HN 0.477 nan 8.370 nan 0.000 0.508 329 H N -0.346 118.708 119.070 -0.026 0.000 2.547 329 H HA 0.192 4.748 4.556 0.000 0.000 0.266 329 H C 2.062 177.172 175.328 -0.362 0.000 0.988 329 H CA -0.096 55.828 56.048 -0.206 0.000 1.147 329 H CB 0.214 29.844 29.762 -0.220 0.000 1.365 329 H HN 0.124 nan 8.280 nan 0.000 0.589 330 I N 0.433 120.875 120.570 -0.212 0.000 2.208 330 I HA -0.277 3.893 4.170 0.000 0.000 0.245 330 I C 2.489 178.220 176.117 -0.643 0.000 1.097 330 I CA 1.526 62.527 61.300 -0.499 0.000 1.363 330 I CB -0.142 37.491 38.000 -0.613 0.000 1.051 330 I HN 0.425 nan 8.210 nan 0.000 0.413 331 E N 1.210 120.991 120.200 -0.698 0.000 2.031 331 E HA -0.310 4.040 4.350 0.000 0.000 0.193 331 E C 2.144 178.558 176.600 -0.311 0.000 0.994 331 E CA 1.710 57.683 56.400 -0.711 0.000 0.800 331 E CB -0.082 29.318 29.700 -0.500 0.000 0.752 331 E HN 0.443 nan 8.360 nan 0.000 0.447 332 E N -0.118 119.931 120.200 -0.252 0.000 2.058 332 E HA -0.237 4.113 4.350 0.000 0.000 0.194 332 E C 1.968 178.429 176.600 -0.233 0.000 0.997 332 E CA 1.111 57.401 56.400 -0.184 0.000 0.801 332 E CB -0.214 29.395 29.700 -0.153 0.000 0.746 332 E HN 0.350 nan 8.360 nan 0.000 0.450 333 A N 1.027 123.617 122.820 -0.383 0.000 1.908 333 A HA -0.189 4.132 4.320 0.000 0.000 0.218 333 A C 2.142 179.622 177.584 -0.174 0.000 1.181 333 A CA 1.421 53.253 52.037 -0.342 0.000 0.627 333 A CB -0.665 18.084 19.000 -0.418 0.000 0.818 333 A HN 0.397 nan 8.150 nan 0.000 0.445 334 L N -0.204 120.929 121.223 -0.151 0.000 2.056 334 L HA -0.054 4.286 4.340 0.000 0.000 0.207 334 L C 2.236 179.115 176.870 0.015 0.000 1.078 334 L CA 1.526 56.357 54.840 -0.015 0.000 0.749 334 L CB -0.477 41.630 42.059 0.080 0.000 0.901 334 L HN 0.412 nan 8.230 nan 0.000 0.433 335 L N -1.325 119.894 121.223 -0.005 0.000 2.131 335 L HA -0.240 4.100 4.340 0.000 0.000 0.210 335 L C 2.474 179.323 176.870 -0.034 0.000 1.092 335 L CA 0.978 55.818 54.840 -0.000 0.000 0.759 335 L CB -0.628 41.433 42.059 0.003 0.000 0.903 335 L HN 0.313 nan 8.230 nan 0.000 0.435 336 L N -0.926 120.265 121.223 -0.054 0.000 2.083 336 L HA -0.220 4.120 4.340 0.000 0.000 0.209 336 L C 2.587 179.422 176.870 -0.058 0.000 1.083 336 L CA 0.946 55.745 54.840 -0.068 0.000 0.752 336 L CB -0.365 41.625 42.059 -0.116 0.000 0.899 336 L HN 0.349 nan 8.230 nan 0.000 0.433 337 M N -0.540 119.035 119.600 -0.041 0.000 2.460 337 M HA -0.161 4.319 4.480 0.000 0.000 0.263 337 M C 2.061 178.348 176.300 -0.023 0.000 1.071 337 M CA 1.375 56.660 55.300 -0.024 0.000 1.096 337 M CB -0.850 31.749 32.600 -0.002 0.000 1.408 337 M HN 0.248 nan 8.290 nan 0.000 0.463 338 K N 0.282 120.656 120.400 -0.043 0.000 2.141 338 K HA -0.077 4.243 4.320 0.000 0.000 0.202 338 K C 1.075 177.626 176.600 -0.082 0.000 1.045 338 K CA 0.923 57.157 56.287 -0.089 0.000 0.971 338 K CB 0.368 32.753 32.500 -0.192 0.000 0.795 338 K HN 0.112 nan 8.250 nan 0.000 0.459 339 D N 0.882 121.242 120.400 -0.067 0.000 2.271 339 D HA -0.038 4.602 4.640 0.000 0.000 0.206 339 D C -0.253 176.032 176.300 -0.025 0.000 0.967 339 D CA 0.473 54.445 54.000 -0.048 0.000 0.867 339 D CB 0.284 41.060 40.800 -0.040 0.000 0.960 339 D HN -0.010 nan 8.370 nan 0.000 0.509 340 K N 1.693 122.078 120.400 -0.026 0.000 4.868 340 K HA -0.100 4.220 4.320 0.000 0.000 0.324 340 K C -2.457 174.144 176.600 0.001 0.000 0.971 340 K CA 0.137 56.416 56.287 -0.012 0.000 1.034 340 K CB -1.326 31.175 32.500 0.002 0.000 1.672 340 K HN 0.277 nan 8.250 nan 0.000 0.426 341 P HA 0.092 nan 4.420 nan 0.000 0.271 341 P C 0.913 178.237 177.300 0.040 0.000 1.218 341 P CA -0.357 62.757 63.100 0.024 0.000 0.780 341 P CB 0.743 32.465 31.700 0.036 0.000 0.901 342 K N 1.496 121.921 120.400 0.042 0.000 2.218 342 K HA -0.155 4.165 4.320 0.000 0.000 0.205 342 K C 0.849 177.483 176.600 0.056 0.000 1.046 342 K CA 1.570 57.884 56.287 0.044 0.000 0.933 342 K CB -0.600 31.919 32.500 0.033 0.000 0.728 342 K HN 0.637 nan 8.250 nan 0.000 0.454 343 D N -0.184 120.263 120.400 0.079 0.000 2.525 343 D HA 0.057 4.697 4.640 0.000 0.000 0.229 343 D C 0.159 176.564 176.300 0.176 0.000 1.202 343 D CA -0.414 53.642 54.000 0.093 0.000 0.828 343 D CB -0.445 40.393 40.800 0.063 0.000 1.008 343 D HN -0.047 nan 8.370 nan 0.000 0.493 344 L N -0.401 120.913 121.223 0.151 0.000 2.334 344 L HA 0.530 4.870 4.340 0.000 0.000 0.273 344 L C -0.104 176.820 176.870 0.089 0.000 1.013 344 L CA -0.539 54.392 54.840 0.151 0.000 0.816 344 L CB 1.778 43.829 42.059 -0.013 0.000 1.278 344 L HN -0.050 nan 8.230 nan 0.000 0.431 345 I N 0.379 121.005 120.570 0.095 0.000 3.626 345 I HA 0.292 4.462 4.170 0.000 0.000 0.256 345 I C -0.161 175.988 176.117 0.053 0.000 1.105 345 I CA -0.400 60.943 61.300 0.071 0.000 1.656 345 I CB 0.361 38.411 38.000 0.082 0.000 1.672 345 I HN 0.378 nan 8.210 nan 0.000 0.421 346 K N 1.388 121.831 120.400 0.071 0.000 2.477 346 K HA 0.783 5.103 4.320 0.000 0.000 0.255 346 K C -1.452 175.197 176.600 0.082 0.000 0.952 346 K CA -0.505 55.813 56.287 0.051 0.000 0.826 346 K CB 2.671 35.194 32.500 0.039 0.000 1.331 346 K HN 0.205 nan 8.250 nan 0.000 0.437 347 A N 1.271 124.128 122.820 0.061 0.000 2.386 347 A HA 0.760 5.080 4.320 0.000 0.000 0.311 347 A C -1.166 176.464 177.584 0.077 0.000 1.068 347 A CA -0.639 51.465 52.037 0.113 0.000 0.743 347 A CB 1.371 20.445 19.000 0.123 0.000 1.258 347 A HN 0.268 nan 8.150 nan 0.000 0.429 348 V N 1.716 121.683 119.914 0.088 0.000 2.735 348 V HA 0.525 4.645 4.120 0.000 0.000 0.310 348 V C -0.670 175.438 176.094 0.023 0.000 1.061 348 V CA -0.572 61.742 62.300 0.024 0.000 0.913 348 V CB 1.990 33.804 31.823 -0.014 0.000 1.005 348 V HN 0.688 nan 8.190 nan 0.000 0.428 349 V N 5.646 125.534 119.914 -0.044 0.000 2.357 349 V HA 0.493 4.613 4.120 0.000 0.000 0.284 349 V C -0.195 175.811 176.094 -0.146 0.000 1.018 349 V CA -0.336 61.915 62.300 -0.081 0.000 0.841 349 V CB 1.463 33.208 31.823 -0.129 0.000 0.991 349 V HN 0.658 nan 8.190 nan 0.000 0.437 350 I N 5.870 126.311 120.570 -0.214 0.000 2.331 350 I HA 0.351 4.521 4.170 0.000 0.000 0.292 350 I C 0.280 176.318 176.117 -0.131 0.000 0.998 350 I CA -0.261 60.921 61.300 -0.196 0.000 1.267 350 I CB 1.199 39.041 38.000 -0.265 0.000 1.386 350 I HN 0.408 nan 8.210 nan 0.000 0.476 351 L N 0.000 121.140 121.223 -0.138 0.000 2.949 351 L HA 0.000 4.340 4.340 0.000 0.000 0.249 351 L CA 0.000 54.759 54.840 -0.135 0.000 0.813 351 L CB 0.000 41.894 42.059 -0.274 0.000 0.961 351 L HN 0.000 nan 8.230 nan 0.000 0.502