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 2b83_1_C DATA FIRST_RESID 1 DATA SEQUENCE MKGFAMLGIN KLGWIEKERP VAGSYDAIVR PLAVSPCTSD IHTVFEGALG DATA SEQUENCE DRKNMILGHE AVGEVVEVGS EVKDFKPGDR VIVPCTTPDW RSLEVQAGFP 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 0.000 176.355 176.300 0.091 0.000 1.140 1 M CA 0.000 55.368 55.300 0.113 0.000 0.988 1 M CB 0.000 32.720 32.600 0.200 0.000 1.302 2 K N 0.768 121.206 120.400 0.064 0.000 2.123 2 K HA 0.885 5.215 4.320 0.017 0.000 0.259 2 K C -0.403 176.317 176.600 0.200 0.000 0.960 2 K CA -0.224 56.131 56.287 0.113 0.000 0.872 2 K CB 1.900 34.403 32.500 0.004 0.000 1.079 2 K HN 0.903 nan 8.250 nan 0.000 0.440 3 G N 1.079 110.067 108.800 0.313 0.000 2.759 3 G HA2 0.376 4.346 3.960 0.017 0.000 0.297 3 G HA3 0.376 4.346 3.960 0.017 0.000 0.297 3 G C -1.813 173.065 174.900 -0.035 0.000 1.434 3 G CA -0.649 44.571 45.100 0.199 0.000 0.980 3 G HN 0.321 nan 8.290 nan 0.000 0.531 4 F N 2.780 122.377 119.950 -0.587 0.000 2.439 4 F HA 0.646 5.183 4.527 0.017 0.000 0.356 4 F C 0.547 176.161 175.800 -0.309 0.000 1.161 4 F CA -0.404 57.062 58.000 -0.890 0.000 1.151 4 F CB 0.375 38.686 39.000 -1.149 0.000 1.222 4 F HN 0.650 nan 8.300 nan 0.000 0.558 5 A N 6.581 129.025 122.820 -0.626 0.000 2.347 5 A HA 0.678 5.008 4.320 0.017 0.000 0.301 5 A C -0.791 176.490 177.584 -0.505 0.000 1.163 5 A CA -0.997 50.792 52.037 -0.413 0.000 0.860 5 A CB 1.233 20.102 19.000 -0.217 0.000 1.367 5 A HN 0.738 nan 8.150 nan 0.000 0.461 6 M N 1.733 121.148 119.600 -0.310 0.000 2.069 6 M HA 0.305 4.796 4.480 0.017 0.000 0.349 6 M C -0.950 175.225 176.300 -0.209 0.000 1.194 6 M CA -0.587 54.547 55.300 -0.277 0.000 1.081 6 M CB 0.119 32.588 32.600 -0.217 0.000 1.500 6 M HN 0.569 nan 8.290 nan 0.000 0.438 7 L N 4.455 125.556 121.223 -0.202 0.000 2.465 7 L HA 0.346 4.696 4.340 0.017 0.000 0.224 7 L C 1.072 177.879 176.870 -0.106 0.000 1.145 7 L CA 0.687 55.446 54.840 -0.134 0.000 0.834 7 L CB -0.751 41.239 42.059 -0.114 0.000 0.944 7 L HN 0.897 nan 8.230 nan 0.000 0.451 8 G N -1.855 106.871 108.800 -0.124 0.000 2.340 8 G HA2 0.194 4.165 3.960 0.017 0.000 0.300 8 G HA3 0.194 4.165 3.960 0.017 0.000 0.300 8 G C -1.028 173.801 174.900 -0.118 0.000 1.488 8 G CA -1.096 43.946 45.100 -0.097 0.000 0.878 8 G HN -0.231 nan 8.290 nan 0.000 0.618 9 I N 1.427 121.942 120.570 -0.092 0.000 2.996 9 I HA -0.123 4.057 4.170 0.017 0.000 0.310 9 I C 1.501 177.562 176.117 -0.094 0.000 1.225 9 I CA 1.412 62.656 61.300 -0.093 0.000 1.442 9 I CB -0.616 37.361 38.000 -0.038 0.000 1.334 9 I HN 1.001 nan 8.210 nan 0.000 0.550 10 N N 3.834 122.427 118.700 -0.178 0.000 2.725 10 N HA -0.210 4.541 4.740 0.017 0.000 0.249 10 N C -0.767 174.716 175.510 -0.045 0.000 1.103 10 N CA 0.780 53.788 53.050 -0.071 0.000 0.707 10 N CB -0.312 38.268 38.487 0.155 0.000 1.043 10 N HN 0.622 nan 8.380 nan 0.000 0.553 11 K N 0.680 120.975 120.400 -0.175 0.000 2.535 11 K HA 0.525 4.855 4.320 0.017 0.000 0.250 11 K C -0.921 175.566 176.600 -0.189 0.000 0.948 11 K CA -0.572 55.650 56.287 -0.108 0.000 0.796 11 K CB 1.900 34.351 32.500 -0.081 0.000 1.216 11 K HN 0.020 nan 8.250 nan 0.000 0.432 12 L N 0.846 121.981 121.223 -0.147 0.000 2.327 12 L HA 0.875 5.225 4.340 0.017 0.000 0.258 12 L C -0.045 176.657 176.870 -0.281 0.000 1.024 12 L CA -0.938 53.729 54.840 -0.288 0.000 0.825 12 L CB 2.484 44.431 42.059 -0.186 0.000 1.386 12 L HN 0.876 nan 8.230 nan 0.000 0.417 13 G N -0.298 108.147 108.800 -0.592 0.000 2.358 13 G HA2 0.226 4.197 3.960 0.017 0.000 0.301 13 G HA3 0.226 4.197 3.960 0.017 0.000 0.301 13 G C -2.447 172.233 174.900 -0.367 0.000 1.539 13 G CA -0.933 43.987 45.100 -0.300 0.000 0.893 13 G HN 0.404 nan 8.290 nan 0.000 0.636 14 W N 0.557 121.848 121.300 -0.016 0.000 2.218 14 W HA 0.614 5.285 4.660 0.018 0.000 0.326 14 W C 1.085 177.585 176.519 -0.031 0.000 1.276 14 W CA 0.145 57.509 57.345 0.031 0.000 1.210 14 W CB 0.912 30.427 29.460 0.091 0.000 1.143 14 W HN 0.584 nan 8.180 nan 0.000 0.563 15 I N -0.698 120.000 120.570 0.213 0.000 3.174 15 I HA 0.613 4.793 4.170 0.017 0.000 0.313 15 I C -1.029 175.163 176.117 0.126 0.000 1.155 15 I CA -1.547 59.821 61.300 0.113 0.000 0.977 15 I CB 2.227 40.240 38.000 0.023 0.000 1.248 15 I HN 0.176 nan 8.210 nan 0.000 0.453 16 E N 2.665 122.911 120.200 0.077 0.000 2.134 16 E HA 0.532 4.893 4.350 0.017 0.000 0.278 16 E C -1.305 175.328 176.600 0.056 0.000 0.959 16 E CA -0.336 56.104 56.400 0.067 0.000 0.783 16 E CB 1.289 31.016 29.700 0.045 0.000 1.095 16 E HN 0.626 nan 8.360 nan 0.000 0.399 17 K N 2.802 123.242 120.400 0.067 0.000 2.508 17 K HA 0.237 4.567 4.320 0.017 0.000 0.260 17 K C -0.971 175.671 176.600 0.070 0.000 0.949 17 K CA -0.888 55.434 56.287 0.059 0.000 0.834 17 K CB 1.385 33.920 32.500 0.059 0.000 1.365 17 K HN 0.622 nan 8.250 nan 0.000 0.437 18 E N 2.549 122.783 120.200 0.057 0.000 2.442 18 E HA -0.080 4.280 4.350 0.017 0.000 0.262 18 E C -0.643 176.007 176.600 0.083 0.000 1.004 18 E CA 0.050 56.485 56.400 0.058 0.000 0.928 18 E CB 0.723 30.447 29.700 0.040 0.000 0.937 18 E HN 0.312 nan 8.360 nan 0.000 0.446 19 R N 5.236 125.786 120.500 0.084 0.000 2.340 19 R HA 0.222 4.573 4.340 0.017 0.000 0.300 19 R C -2.019 174.328 176.300 0.079 0.000 1.069 19 R CA -1.538 54.627 56.100 0.107 0.000 0.984 19 R CB 0.617 30.961 30.300 0.073 0.000 1.003 19 R HN 0.464 nan 8.270 nan 0.000 0.459 20 P HA 0.052 nan 4.420 nan 0.000 0.272 20 P C -0.880 176.476 177.300 0.094 0.000 1.223 20 P CA -0.252 62.915 63.100 0.112 0.000 0.784 20 P CB 1.075 32.890 31.700 0.192 0.000 0.923 21 V N 1.255 121.228 119.914 0.099 0.000 2.715 21 V HA 0.545 4.676 4.120 0.017 0.000 0.310 21 V C 0.436 176.631 176.094 0.167 0.000 1.054 21 V CA -1.032 61.319 62.300 0.084 0.000 0.928 21 V CB 1.638 33.487 31.823 0.044 0.000 1.007 21 V HN 0.783 nan 8.190 nan 0.000 0.437 22 A N 2.686 125.579 122.820 0.121 0.000 2.366 22 A HA 0.694 5.025 4.320 0.017 0.000 0.272 22 A C 0.748 178.405 177.584 0.121 0.000 1.135 22 A CA 0.360 52.475 52.037 0.131 0.000 0.804 22 A CB 0.287 19.308 19.000 0.035 0.000 1.064 22 A HN 1.143 nan 8.150 nan 0.000 0.499 23 G N 0.629 109.538 108.800 0.182 0.000 2.611 23 G HA2 0.354 4.324 3.960 0.017 0.000 0.273 23 G HA3 0.354 4.324 3.960 0.017 0.000 0.273 23 G C 1.029 175.987 174.900 0.097 0.000 1.305 23 G CA 0.291 45.483 45.100 0.154 0.000 1.010 23 G HN 0.735 nan 8.290 nan 0.000 0.509 24 S N -1.111 114.638 115.700 0.082 0.000 2.419 24 S HA -0.115 4.365 4.470 0.017 0.000 0.235 24 S C 1.262 175.717 174.600 -0.241 0.000 1.019 24 S CA 1.379 59.530 58.200 -0.080 0.000 0.982 24 S CB -0.277 62.860 63.200 -0.106 0.000 0.789 24 S HN 0.539 nan 8.310 nan 0.000 0.490 25 Y N 1.024 121.359 120.300 0.058 0.000 2.584 25 Y HA 0.329 4.889 4.550 0.017 0.000 0.254 25 Y C 0.209 176.137 175.900 0.046 0.000 1.177 25 Y CA -0.879 57.256 58.100 0.058 0.000 1.216 25 Y CB 0.310 38.812 38.460 0.070 0.000 1.172 25 Y HN 0.123 nan 8.280 nan 0.000 0.529 26 D N 0.205 120.679 120.400 0.125 0.000 2.494 26 D HA 0.718 5.368 4.640 0.017 0.000 0.259 26 D C -0.397 175.874 176.300 -0.049 0.000 1.109 26 D CA -0.501 53.500 54.000 0.001 0.000 1.040 26 D CB 1.761 42.521 40.800 -0.066 0.000 1.175 26 D HN 0.031 nan 8.370 nan 0.000 0.584 27 A N 0.096 122.827 122.820 -0.148 0.000 2.572 27 A HA 0.569 4.899 4.320 0.017 0.000 0.295 27 A C -1.432 176.070 177.584 -0.137 0.000 1.072 27 A CA -0.632 51.346 52.037 -0.099 0.000 0.691 27 A CB 1.323 20.283 19.000 -0.067 0.000 1.291 27 A HN 0.349 nan 8.150 nan 0.000 0.404 28 I N 1.910 122.427 120.570 -0.088 0.000 2.354 28 I HA 0.499 4.679 4.170 0.017 0.000 0.292 28 I C -0.407 175.626 176.117 -0.141 0.000 0.989 28 I CA -0.579 60.673 61.300 -0.081 0.000 1.188 28 I CB 1.112 39.076 38.000 -0.060 0.000 1.342 28 I HN 0.317 nan 8.210 nan 0.000 0.457 29 V N 6.929 126.644 119.914 -0.331 0.000 2.628 29 V HA 0.525 4.655 4.120 0.017 0.000 0.306 29 V C 0.102 175.877 176.094 -0.531 0.000 1.045 29 V CA -0.965 61.041 62.300 -0.490 0.000 0.905 29 V CB 2.375 33.742 31.823 -0.758 0.000 0.997 29 V HN 0.794 nan 8.190 nan 0.000 0.436 30 R N 4.780 125.160 120.500 -0.200 0.000 2.295 30 R HA 0.539 4.889 4.340 0.017 0.000 0.324 30 R C -2.823 173.432 176.300 -0.075 0.000 0.968 30 R CA -1.797 54.241 56.100 -0.104 0.000 0.837 30 R CB 1.626 31.931 30.300 0.010 0.000 1.133 30 R HN 0.418 nan 8.270 nan 0.000 0.450 31 P HA -0.040 nan 4.420 nan 0.000 0.264 31 P C -0.066 177.224 177.300 -0.016 0.000 1.193 31 P CA -0.003 63.186 63.100 0.149 0.000 0.763 31 P CB 1.065 32.894 31.700 0.215 0.000 0.810 32 L N 1.918 123.139 121.223 -0.005 0.000 2.388 32 L HA 0.341 4.692 4.340 0.017 0.000 0.209 32 L C 1.124 177.950 176.870 -0.074 0.000 1.061 32 L CA 0.580 55.396 54.840 -0.041 0.000 0.834 32 L CB 0.035 42.087 42.059 -0.011 0.000 1.029 32 L HN 0.423 nan 8.230 nan 0.000 0.473 33 A N 0.101 122.888 122.820 -0.056 0.000 2.517 33 A HA 0.642 4.972 4.320 0.017 0.000 0.297 33 A C -1.069 176.485 177.584 -0.050 0.000 1.050 33 A CA -0.440 51.551 52.037 -0.076 0.000 0.694 33 A CB 1.688 20.649 19.000 -0.065 0.000 1.277 33 A HN -0.084 nan 8.150 nan 0.000 0.400 34 V N -1.170 118.715 119.914 -0.048 0.000 3.130 34 V HA 0.998 5.128 4.120 0.017 0.000 0.310 34 V C -0.355 175.760 176.094 0.035 0.000 1.158 34 V CA -0.357 61.956 62.300 0.022 0.000 1.029 34 V CB 1.594 33.517 31.823 0.166 0.000 1.057 34 V HN 1.707 nan 8.190 nan 0.000 0.436 35 S N 2.431 118.183 115.700 0.087 0.000 2.575 35 S HA 0.741 5.221 4.470 0.017 0.000 0.278 35 S C -3.077 171.617 174.600 0.157 0.000 1.139 35 S CA -1.086 57.153 58.200 0.066 0.000 0.954 35 S CB 2.362 65.558 63.200 -0.007 0.000 1.054 35 S HN 0.979 nan 8.310 nan 0.000 0.483 36 P HA 0.351 nan 4.420 nan 0.000 0.274 36 P C -0.580 176.785 177.300 0.109 0.000 1.231 36 P CA -0.389 62.874 63.100 0.270 0.000 0.790 36 P CB 0.817 32.612 31.700 0.158 0.000 0.951 37 C N 1.712 121.084 119.300 0.119 0.000 2.848 37 C HA 0.431 4.901 4.460 0.017 0.000 0.317 37 C C 2.298 177.353 174.990 0.109 0.000 1.260 37 C CA 0.255 59.332 59.018 0.098 0.000 1.656 37 C CB 0.818 28.646 27.740 0.146 0.000 2.174 37 C HN 0.798 nan 8.230 nan 0.000 0.479 38 T N 0.532 115.124 114.554 0.064 0.000 2.881 38 T HA -0.148 4.212 4.350 0.017 0.000 0.270 38 T C 1.600 176.262 174.700 -0.063 0.000 1.068 38 T CA 1.997 64.064 62.100 -0.054 0.000 1.131 38 T CB -0.558 68.281 68.868 -0.048 0.000 0.871 38 T HN 1.010 nan 8.240 nan 0.000 0.479 39 S N 1.845 117.673 115.700 0.215 0.000 2.383 39 S HA -0.151 4.329 4.470 0.017 0.000 0.227 39 S C 1.733 176.544 174.600 0.351 0.000 1.026 39 S CA 0.986 59.440 58.200 0.424 0.000 0.981 39 S CB -0.555 62.840 63.200 0.326 0.000 0.818 39 S HN 0.441 nan 8.310 nan 0.000 0.472 40 D N 1.624 122.186 120.400 0.270 0.000 2.178 40 D HA -0.034 4.616 4.640 0.017 0.000 0.201 40 D C 1.943 178.351 176.300 0.180 0.000 0.980 40 D CA 0.957 55.089 54.000 0.219 0.000 0.842 40 D CB -0.145 40.794 40.800 0.233 0.000 0.948 40 D HN 0.371 nan 8.370 nan 0.000 0.472 41 I N 1.087 121.750 120.570 0.155 0.000 2.193 41 I HA -0.189 3.992 4.170 0.017 0.000 0.240 41 I C 2.342 178.590 176.117 0.218 0.000 1.084 41 I CA 1.156 62.585 61.300 0.215 0.000 1.365 41 I CB -1.418 36.615 38.000 0.056 0.000 1.064 41 I HN 0.099 nan 8.210 nan 0.000 0.410 42 H N 0.850 120.045 119.070 0.209 0.000 2.289 42 H HA -0.136 4.431 4.556 0.017 0.000 0.296 42 H C 2.315 177.729 175.328 0.145 0.000 1.091 42 H CA 2.083 58.212 56.048 0.134 0.000 1.274 42 H CB -0.958 28.829 29.762 0.042 0.000 1.364 42 H HN 0.258 nan 8.280 nan 0.000 0.490 43 T N 0.771 115.517 114.554 0.321 0.000 2.665 43 T HA -0.101 4.260 4.350 0.017 0.000 0.268 43 T C 2.381 177.097 174.700 0.026 0.000 1.035 43 T CA 1.654 63.863 62.100 0.183 0.000 1.151 43 T CB -0.367 68.598 68.868 0.162 0.000 0.862 43 T HN 0.102 nan 8.240 nan 0.000 0.438 44 V N -0.308 119.558 119.914 -0.080 0.000 2.535 44 V HA 0.078 4.208 4.120 0.017 0.000 0.246 44 V C 1.743 177.543 176.094 -0.489 0.000 1.045 44 V CA 1.293 63.373 62.300 -0.366 0.000 1.058 44 V CB -0.432 31.009 31.823 -0.637 0.000 0.689 44 V HN 0.408 nan 8.190 nan 0.000 0.461 45 F N -0.391 119.590 119.950 0.053 0.000 2.653 45 F HA 0.238 4.775 4.527 0.017 0.000 0.288 45 F C 2.083 177.913 175.800 0.049 0.000 1.121 45 F CA 0.264 58.289 58.000 0.041 0.000 1.384 45 F CB 0.016 39.035 39.000 0.033 0.000 1.115 45 F HN 0.081 nan 8.300 nan 0.000 0.599 46 E N -0.192 120.141 120.200 0.221 0.000 2.474 46 E HA 0.208 4.569 4.350 0.017 0.000 0.194 46 E C 1.894 178.547 176.600 0.089 0.000 1.041 46 E CA 0.578 57.066 56.400 0.148 0.000 0.874 46 E CB -0.125 29.666 29.700 0.150 0.000 0.914 46 E HN 0.266 nan 8.360 nan 0.000 0.498 47 G N 0.802 109.648 108.800 0.076 0.000 2.200 47 G HA2 -0.400 3.570 3.960 0.017 0.000 0.268 47 G HA3 -0.400 3.570 3.960 0.017 0.000 0.268 47 G C 1.198 176.134 174.900 0.059 0.000 0.986 47 G CA 0.612 45.739 45.100 0.045 0.000 0.677 47 G HN 0.472 nan 8.290 nan 0.000 0.532 48 A N -0.701 122.172 122.820 0.088 0.000 2.234 48 A HA 0.268 4.598 4.320 0.017 0.000 0.216 48 A C 2.134 179.808 177.584 0.150 0.000 1.167 48 A CA 1.813 53.917 52.037 0.112 0.000 0.698 48 A CB -0.127 18.940 19.000 0.111 0.000 0.779 48 A HN 1.305 nan 8.150 nan 0.000 0.475 49 L N -1.112 120.179 121.223 0.112 0.000 2.599 49 L HA 0.278 4.629 4.340 0.017 0.000 0.230 49 L C 1.492 178.379 176.870 0.027 0.000 1.141 49 L CA 1.342 56.221 54.840 0.066 0.000 0.877 49 L CB -0.391 41.685 42.059 0.027 0.000 1.009 49 L HN 0.593 nan 8.230 nan 0.000 0.447 50 G N 0.386 109.205 108.800 0.030 0.000 2.153 50 G HA2 -0.389 3.581 3.960 0.017 0.000 0.252 50 G HA3 -0.389 3.581 3.960 0.017 0.000 0.252 50 G C 0.267 175.165 174.900 -0.004 0.000 0.994 50 G CA 0.616 45.723 45.100 0.012 0.000 0.698 50 G HN 0.862 nan 8.290 nan 0.000 0.521 51 D N -1.881 118.513 120.400 -0.009 0.000 10.877 51 D HA -0.095 4.555 4.640 0.017 0.000 0.348 51 D C 0.264 176.542 176.300 -0.036 0.000 3.124 51 D CA 1.600 55.584 54.000 -0.027 0.000 2.670 51 D CB 0.004 40.790 40.800 -0.023 0.000 1.183 51 D HN 0.894 nan 8.370 nan 0.000 0.937 52 R N 1.158 121.628 120.500 -0.051 0.000 2.733 52 R HA 0.610 4.960 4.340 0.017 0.000 0.272 52 R C -0.955 175.308 176.300 -0.062 0.000 1.029 52 R CA -1.243 54.825 56.100 -0.053 0.000 0.888 52 R CB 1.384 31.647 30.300 -0.060 0.000 1.251 52 R HN 0.270 nan 8.270 nan 0.000 0.464 53 K N 1.816 122.182 120.400 -0.057 0.000 2.397 53 K HA 0.309 4.640 4.320 0.017 0.000 0.253 53 K C -0.503 176.060 176.600 -0.061 0.000 0.932 53 K CA -0.778 55.473 56.287 -0.060 0.000 0.795 53 K CB 1.383 33.856 32.500 -0.045 0.000 1.159 53 K HN 0.651 nan 8.250 nan 0.000 0.424 54 N N 0.998 119.652 118.700 -0.076 0.000 2.727 54 N HA -0.222 4.529 4.740 0.017 0.000 0.249 54 N C -0.426 175.042 175.510 -0.069 0.000 1.048 54 N CA 0.698 53.704 53.050 -0.073 0.000 0.714 54 N CB -0.935 37.526 38.487 -0.045 0.000 0.959 54 N HN 0.655 nan 8.380 nan 0.000 0.544 55 M N 0.902 120.449 119.600 -0.089 0.000 2.113 55 M HA 0.330 4.820 4.480 0.017 0.000 0.352 55 M C 0.032 176.276 176.300 -0.093 0.000 1.170 55 M CA -0.516 54.736 55.300 -0.080 0.000 1.053 55 M CB 0.673 33.219 32.600 -0.089 0.000 1.601 55 M HN 0.052 nan 8.290 nan 0.000 0.459 56 I N 5.974 126.510 120.570 -0.057 0.000 2.598 56 I HA 0.021 4.202 4.170 0.017 0.000 0.284 56 I C -0.109 175.969 176.117 -0.066 0.000 1.140 56 I CA -0.068 61.210 61.300 -0.038 0.000 1.420 56 I CB 0.329 38.348 38.000 0.033 0.000 1.387 56 I HN 0.704 nan 8.210 nan 0.000 0.553 57 L N 5.378 126.575 121.223 -0.044 0.000 2.469 57 L HA 0.704 5.054 4.340 0.017 0.000 0.253 57 L C 0.657 177.149 176.870 -0.629 0.000 1.143 57 L CA -0.351 54.412 54.840 -0.128 0.000 0.804 57 L CB 0.696 42.810 42.059 0.092 0.000 1.214 57 L HN 0.848 nan 8.230 nan 0.000 0.476 58 G N 0.219 108.527 108.800 -0.821 0.000 2.907 58 G HA2 -0.074 3.897 3.960 0.017 0.000 0.686 58 G HA3 -0.074 3.897 3.960 0.017 0.000 0.686 58 G C -0.460 174.075 174.900 -0.608 0.000 1.115 58 G CA -0.085 44.184 45.100 -1.384 0.000 0.760 58 G HN 1.129 nan 8.290 nan 0.000 0.620 59 H N -0.190 118.590 119.070 -0.483 0.000 3.394 59 H HA 0.307 4.874 4.556 0.017 0.000 0.256 59 H C -0.157 175.011 175.328 -0.267 0.000 1.180 59 H CA 0.308 56.183 56.048 -0.289 0.000 1.064 59 H CB 0.621 30.511 29.762 0.213 0.000 1.854 59 H HN 0.535 nan 8.280 nan 0.000 0.731 60 E N 1.554 121.378 120.200 -0.627 0.000 2.141 60 E HA 0.703 5.063 4.350 0.017 0.000 0.259 60 E C -0.990 175.435 176.600 -0.291 0.000 0.883 60 E CA -0.612 55.544 56.400 -0.408 0.000 0.744 60 E CB 1.940 31.414 29.700 -0.377 0.000 1.150 60 E HN 0.511 nan 8.360 nan 0.000 0.420 61 A N 2.273 124.942 122.820 -0.252 0.000 2.612 61 A HA 0.687 5.017 4.320 0.017 0.000 0.293 61 A C -1.469 176.091 177.584 -0.040 0.000 1.075 61 A CA -0.541 51.400 52.037 -0.160 0.000 0.680 61 A CB 1.716 20.546 19.000 -0.284 0.000 1.279 61 A HN 0.327 nan 8.150 nan 0.000 0.411 62 V N 0.163 120.089 119.914 0.020 0.000 2.735 62 V HA 0.905 5.035 4.120 0.017 0.000 0.310 62 V C 0.571 176.716 176.094 0.085 0.000 1.061 62 V CA 0.615 62.943 62.300 0.046 0.000 0.913 62 V CB 2.048 33.876 31.823 0.008 0.000 1.005 62 V HN 1.874 nan 8.190 nan 0.000 0.428 63 G N 2.746 111.595 108.800 0.082 0.000 2.650 63 G HA2 0.556 4.526 3.960 0.017 0.000 0.310 63 G HA3 0.556 4.526 3.960 0.017 0.000 0.310 63 G C -1.694 173.214 174.900 0.013 0.000 1.270 63 G CA -0.375 44.757 45.100 0.052 0.000 0.810 63 G HN 0.628 nan 8.290 nan 0.000 0.493 64 E N -0.193 120.000 120.200 -0.012 0.000 2.187 64 E HA 0.534 4.894 4.350 0.017 0.000 0.268 64 E C -0.769 175.817 176.600 -0.023 0.000 0.896 64 E CA -0.598 55.800 56.400 -0.002 0.000 0.766 64 E CB 2.195 31.905 29.700 0.017 0.000 1.142 64 E HN 0.233 nan 8.360 nan 0.000 0.408 65 V N 5.015 124.924 119.914 -0.008 0.000 2.572 65 V HA 0.024 4.154 4.120 0.017 0.000 0.291 65 V C 1.089 177.187 176.094 0.007 0.000 1.039 65 V CA 0.166 62.456 62.300 -0.016 0.000 1.055 65 V CB 1.032 32.867 31.823 0.020 0.000 0.969 65 V HN 0.696 nan 8.190 nan 0.000 0.482 66 V N 1.102 121.014 119.914 -0.003 0.000 3.432 66 V HA 0.527 4.658 4.120 0.017 0.000 0.298 66 V C 0.247 176.329 176.094 -0.020 0.000 1.464 66 V CA 0.258 62.563 62.300 0.008 0.000 1.046 66 V CB 0.121 31.969 31.823 0.043 0.000 0.887 66 V HN 0.879 nan 8.190 nan 0.000 0.441 67 E N 0.652 120.835 120.200 -0.027 0.000 2.422 67 E HA 0.535 4.896 4.350 0.017 0.000 0.289 67 E C -1.840 174.748 176.600 -0.020 0.000 0.985 67 E CA -0.353 56.029 56.400 -0.031 0.000 0.812 67 E CB 2.841 32.508 29.700 -0.056 0.000 1.226 67 E HN 0.433 nan 8.360 nan 0.000 0.419 68 V N 0.424 120.332 119.914 -0.010 0.000 3.007 68 V HA 0.912 5.043 4.120 0.017 0.000 0.311 68 V C 0.397 176.481 176.094 -0.017 0.000 1.120 68 V CA -0.203 62.095 62.300 -0.003 0.000 0.980 68 V CB 1.501 33.338 31.823 0.023 0.000 1.033 68 V HN 0.697 nan 8.190 nan 0.000 0.429 69 G N 1.406 110.191 108.800 -0.024 0.000 2.636 69 G HA2 0.370 4.340 3.960 0.017 0.000 0.246 69 G HA3 0.370 4.340 3.960 0.017 0.000 0.246 69 G C 1.085 175.929 174.900 -0.094 0.000 1.216 69 G CA 0.183 45.252 45.100 -0.053 0.000 0.854 69 G HN 1.740 nan 8.290 nan 0.000 0.572 70 S N -0.559 115.074 115.700 -0.111 0.000 2.440 70 S HA -0.091 4.389 4.470 0.017 0.000 0.238 70 S C 1.325 175.819 174.600 -0.176 0.000 1.010 70 S CA 1.507 59.637 58.200 -0.116 0.000 0.972 70 S CB 0.015 63.159 63.200 -0.095 0.000 0.774 70 S HN 0.557 nan 8.310 nan 0.000 0.501 71 E N 0.928 120.929 120.200 -0.331 0.000 2.474 71 E HA 0.278 4.638 4.350 0.017 0.000 0.195 71 E C -0.138 176.304 176.600 -0.264 0.000 1.039 71 E CA -0.080 56.054 56.400 -0.443 0.000 0.881 71 E CB 0.439 29.452 29.700 -1.144 0.000 0.970 71 E HN 0.381 nan 8.360 nan 0.000 0.486 72 V N 2.002 121.830 119.914 -0.143 0.000 2.555 72 V HA 0.035 4.165 4.120 0.017 0.000 0.286 72 V C 1.281 177.376 176.094 0.002 0.000 1.044 72 V CA 0.516 62.815 62.300 -0.002 0.000 1.026 72 V CB 1.251 33.102 31.823 0.048 0.000 0.981 72 V HN 0.068 nan 8.190 nan 0.000 0.480 73 K N 1.550 121.964 120.400 0.022 0.000 2.436 73 K HA 0.155 4.485 4.320 0.017 0.000 0.198 73 K C 0.428 176.980 176.600 -0.080 0.000 1.174 73 K CA 0.044 56.318 56.287 -0.021 0.000 0.951 73 K CB 0.510 33.001 32.500 -0.015 0.000 1.040 73 K HN 0.577 nan 8.250 nan 0.000 0.536 74 D N -0.115 120.204 120.400 -0.135 0.000 2.349 74 D HA 0.116 4.766 4.640 0.017 0.000 0.214 74 D C -0.428 175.414 176.300 -0.763 0.000 1.063 74 D CA 0.440 54.188 54.000 -0.419 0.000 0.847 74 D CB 0.390 40.880 40.800 -0.516 0.000 0.933 74 D HN -0.035 nan 8.370 nan 0.000 0.513 75 F N 0.928 120.878 119.950 -0.000 0.000 2.565 75 F HA 0.369 4.906 4.527 0.017 0.000 0.313 75 F C 0.242 176.039 175.800 -0.006 0.000 1.091 75 F CA -1.088 56.912 58.000 0.000 0.000 0.915 75 F CB 1.983 40.987 39.000 0.007 0.000 1.208 75 F HN -0.368 nan 8.300 nan 0.000 0.453 76 K N 0.856 121.351 120.400 0.157 0.000 2.480 76 K HA 0.703 5.033 4.320 0.017 0.000 0.258 76 K C -3.297 173.349 176.600 0.076 0.000 0.990 76 K CA -2.465 53.871 56.287 0.082 0.000 0.857 76 K CB 1.734 34.254 32.500 0.033 0.000 1.384 76 K HN 0.097 nan 8.250 nan 0.000 0.446 77 P HA -0.019 nan 4.420 nan 0.000 0.262 77 P C 0.511 177.833 177.300 0.037 0.000 1.182 77 P CA 1.472 64.592 63.100 0.033 0.000 0.761 77 P CB 0.497 32.207 31.700 0.018 0.000 0.795 78 G N 2.058 110.881 108.800 0.039 0.000 2.254 78 G HA2 -0.179 3.792 3.960 0.017 0.000 0.225 78 G HA3 -0.179 3.792 3.960 0.017 0.000 0.225 78 G C -0.078 174.851 174.900 0.048 0.000 1.003 78 G CA -0.400 44.723 45.100 0.038 0.000 0.622 78 G HN 0.498 nan 8.290 nan 0.000 0.507 79 D N 1.690 122.132 120.400 0.071 0.000 2.424 79 D HA 0.387 5.038 4.640 0.017 0.000 0.244 79 D C 0.880 177.226 176.300 0.077 0.000 1.134 79 D CA 0.176 54.236 54.000 0.099 0.000 0.881 79 D CB 0.513 41.429 40.800 0.194 0.000 1.191 79 D HN 0.253 nan 8.370 nan 0.000 0.445 80 R N 1.393 121.935 120.500 0.070 0.000 2.297 80 R HA 0.447 4.798 4.340 0.017 0.000 0.308 80 R C -0.217 176.117 176.300 0.057 0.000 1.029 80 R CA -0.681 55.448 56.100 0.049 0.000 0.929 80 R CB 1.046 31.369 30.300 0.038 0.000 1.046 80 R HN 0.287 nan 8.270 nan 0.000 0.461 81 V N 0.008 119.941 119.914 0.032 0.000 3.007 81 V HA 0.588 4.718 4.120 0.017 0.000 0.311 81 V C -0.002 176.103 176.094 0.017 0.000 1.120 81 V CA -1.189 61.118 62.300 0.013 0.000 0.980 81 V CB 2.231 34.006 31.823 -0.079 0.000 1.033 81 V HN 0.583 nan 8.190 nan 0.000 0.429 82 I N 2.717 123.295 120.570 0.012 0.000 2.342 82 I HA 0.443 4.623 4.170 0.017 0.000 0.291 82 I C -0.490 175.641 176.117 0.023 0.000 1.010 82 I CA -0.644 60.666 61.300 0.017 0.000 1.308 82 I CB 1.743 39.751 38.000 0.013 0.000 1.400 82 I HN 0.469 nan 8.210 nan 0.000 0.488 83 V N 8.796 128.741 119.914 0.051 0.000 2.313 83 V HA 0.273 4.403 4.120 0.017 0.000 0.278 83 V C -1.999 174.157 176.094 0.103 0.000 1.017 83 V CA -1.768 60.595 62.300 0.104 0.000 0.823 83 V CB 1.005 32.938 31.823 0.183 0.000 1.010 83 V HN 0.595 nan 8.190 nan 0.000 0.443 84 P HA 0.049 nan 4.420 nan 0.000 0.268 84 P C 1.200 178.612 177.300 0.187 0.000 1.204 84 P CA -0.115 63.048 63.100 0.105 0.000 0.768 84 P CB 0.999 32.755 31.700 0.094 0.000 0.842 85 C N 1.063 120.464 119.300 0.168 0.000 2.410 85 C HA -0.014 4.456 4.460 0.017 0.000 0.281 85 C C 1.049 176.205 174.990 0.276 0.000 1.318 85 C CA 0.538 59.746 59.018 0.318 0.000 1.776 85 C CB -1.902 26.047 27.740 0.350 0.000 1.942 85 C HN 0.508 nan 8.230 nan 0.000 0.508 86 T N 2.301 116.927 114.554 0.119 0.000 2.743 86 T HA 0.487 4.847 4.350 0.017 0.000 0.292 86 T C 0.183 174.919 174.700 0.060 0.000 0.972 86 T CA 0.383 62.518 62.100 0.058 0.000 0.967 86 T CB 0.861 69.711 68.868 -0.030 0.000 0.926 86 T HN 0.637 nan 8.240 nan 0.000 0.459 87 T N 2.113 116.668 114.554 0.001 0.000 3.241 87 T HA 0.462 4.822 4.350 0.017 0.000 0.387 87 T C -2.950 171.725 174.700 -0.041 0.000 1.451 87 T CA -2.104 60.011 62.100 0.025 0.000 1.363 87 T CB 0.579 69.414 68.868 -0.055 0.000 1.074 87 T HN 0.165 nan 8.240 nan 0.000 0.598 88 P HA 0.267 nan 4.420 nan 0.000 0.272 88 P C -0.457 176.615 177.300 -0.381 0.000 1.240 88 P CA -0.305 62.565 63.100 -0.383 0.000 0.791 88 P CB 0.546 31.762 31.700 -0.806 0.000 0.978 89 D N 0.617 120.832 120.400 -0.307 0.000 2.347 89 D HA 0.053 4.704 4.640 0.017 0.000 0.235 89 D C 0.348 176.483 176.300 -0.275 0.000 1.149 89 D CA 0.040 53.949 54.000 -0.150 0.000 0.850 89 D CB 0.336 41.091 40.800 -0.075 0.000 1.061 89 D HN 0.432 nan 8.370 nan 0.000 0.487 90 W N 1.607 122.907 121.300 -0.000 0.000 2.937 90 W HA 0.025 4.695 4.660 0.017 0.000 0.245 90 W C 0.956 177.470 176.519 -0.008 0.000 1.306 90 W CA -0.274 57.070 57.345 -0.002 0.000 1.470 90 W CB 0.285 29.744 29.460 -0.001 0.000 1.132 90 W HN -0.034 nan 8.180 nan 0.000 0.675 91 R N 1.387 121.951 120.500 0.107 0.000 2.666 91 R HA 0.289 4.639 4.340 0.017 0.000 0.275 91 R C -0.211 176.099 176.300 0.017 0.000 1.266 91 R CA -0.039 56.098 56.100 0.061 0.000 1.401 91 R CB 0.366 30.683 30.300 0.029 0.000 1.145 91 R HN -0.112 nan 8.270 nan 0.000 0.581 92 S N -0.188 115.521 115.700 0.014 0.000 2.588 92 S HA 0.294 4.774 4.470 0.017 0.000 0.269 92 S C 0.603 175.212 174.600 0.016 0.000 1.157 92 S CA -0.993 57.207 58.200 -0.001 0.000 0.824 92 S CB 1.052 64.233 63.200 -0.031 0.000 1.126 92 S HN 0.320 nan 8.310 nan 0.000 0.464 93 L N 0.666 121.898 121.223 0.016 0.000 2.093 93 L HA -0.027 4.323 4.340 0.017 0.000 0.208 93 L C 2.396 179.296 176.870 0.049 0.000 1.085 93 L CA 1.422 56.281 54.840 0.031 0.000 0.755 93 L CB -0.729 41.344 42.059 0.024 0.000 0.904 93 L HN 0.734 nan 8.230 nan 0.000 0.435 94 E N -0.039 120.189 120.200 0.047 0.000 2.118 94 E HA -0.176 4.184 4.350 0.017 0.000 0.195 94 E C 2.242 178.901 176.600 0.098 0.000 0.992 94 E CA 1.025 57.480 56.400 0.092 0.000 0.804 94 E CB -0.307 29.446 29.700 0.089 0.000 0.741 94 E HN 0.189 nan 8.360 nan 0.000 0.458 95 V N 0.877 120.810 119.914 0.031 0.000 2.358 95 V HA -0.280 3.850 4.120 0.017 0.000 0.246 95 V C 2.140 178.275 176.094 0.069 0.000 1.047 95 V CA 1.854 64.165 62.300 0.019 0.000 1.035 95 V CB -0.484 31.344 31.823 0.007 0.000 0.658 95 V HN 0.299 nan 8.190 nan 0.000 0.452 96 Q N -0.234 119.608 119.800 0.070 0.000 2.226 96 Q HA -0.125 4.226 4.340 0.017 0.000 0.204 96 Q C 2.148 178.191 176.000 0.071 0.000 0.975 96 Q CA 1.540 57.385 55.803 0.069 0.000 0.866 96 Q CB -0.292 28.480 28.738 0.057 0.000 0.915 96 Q HN 0.676 nan 8.270 nan 0.000 0.440 97 A N -0.204 122.674 122.820 0.096 0.000 2.208 97 A HA 0.291 4.621 4.320 0.017 0.000 0.209 97 A C 1.436 179.098 177.584 0.130 0.000 1.161 97 A CA 0.801 52.920 52.037 0.138 0.000 0.782 97 A CB -0.037 19.078 19.000 0.190 0.000 0.816 97 A HN 0.439 nan 8.150 nan 0.000 0.477 98 G N -2.325 106.496 108.800 0.035 0.000 2.141 98 G HA2 -0.214 3.757 3.960 0.017 0.000 0.231 98 G HA3 -0.214 3.757 3.960 0.017 0.000 0.231 98 G C -0.112 174.507 174.900 -0.469 0.000 0.984 98 G CA 0.103 45.099 45.100 -0.173 0.000 0.660 98 G HN 0.429 nan 8.290 nan 0.000 0.525 99 F N 0.234 120.214 119.950 0.050 0.000 2.531 99 F HA 0.417 4.954 4.527 0.016 0.000 0.333 99 F C -1.133 174.628 175.800 -0.065 0.000 1.292 99 F CA -2.076 55.954 58.000 0.050 0.000 1.184 99 F CB 1.811 40.909 39.000 0.164 0.000 1.426 99 F HN -0.118 nan 8.300 nan 0.000 0.559 100 P HA -0.226 nan 4.420 nan 0.000 0.216 100 P C 1.317 178.420 177.300 -0.328 0.000 1.150 100 P CA 1.578 64.449 63.100 -0.382 0.000 0.843 100 P CB 0.222 31.566 31.700 -0.593 0.000 0.787 101 Q N -1.816 117.820 119.800 -0.274 0.000 2.308 101 Q HA -0.182 4.168 4.340 0.017 0.000 0.209 101 Q C 0.763 176.431 176.000 -0.552 0.000 0.985 101 Q CA 1.426 56.971 55.803 -0.430 0.000 0.881 101 Q CB -0.802 27.606 28.738 -0.549 0.000 0.917 101 Q HN 0.586 nan 8.270 nan 0.000 0.443 102 H N -1.442 117.637 119.070 0.016 0.000 2.510 102 H HA 0.254 4.820 4.556 0.017 0.000 0.266 102 H C -0.449 174.862 175.328 -0.029 0.000 1.146 102 H CA -0.205 55.845 56.048 0.004 0.000 0.993 102 H CB 0.490 30.255 29.762 0.006 0.000 1.727 102 H HN 0.043 nan 8.280 nan 0.000 0.590 103 S N 1.282 116.962 115.700 -0.034 0.000 2.515 103 S HA -0.035 4.445 4.470 0.017 0.000 0.285 103 S C 0.727 175.299 174.600 -0.046 0.000 1.265 103 S CA -0.518 57.643 58.200 -0.065 0.000 1.079 103 S CB 0.238 63.329 63.200 -0.182 0.000 0.877 103 S HN 0.599 nan 8.310 nan 0.000 0.493 104 N N 0.951 119.630 118.700 -0.035 0.000 2.850 104 N HA -0.126 4.624 4.740 0.017 0.000 0.249 104 N C 0.257 175.730 175.510 -0.062 0.000 1.060 104 N CA 1.502 54.519 53.050 -0.055 0.000 0.825 104 N CB -1.617 36.822 38.487 -0.081 0.000 1.132 104 N HN 1.528 nan 8.380 nan 0.000 0.564 105 G N -0.446 108.343 108.800 -0.018 0.000 2.337 105 G HA2 0.205 4.175 3.960 0.017 0.000 0.310 105 G HA3 0.205 4.175 3.960 0.017 0.000 0.310 105 G C -0.683 174.257 174.900 0.067 0.000 1.534 105 G CA -0.330 44.762 45.100 -0.015 0.000 0.982 105 G HN 0.194 nan 8.290 nan 0.000 0.672 106 M N 1.995 121.622 119.600 0.045 0.000 2.356 106 M HA 0.385 4.875 4.480 0.017 0.000 0.348 106 M C 1.177 177.616 176.300 0.232 0.000 1.595 106 M CA 0.507 55.869 55.300 0.102 0.000 1.095 106 M CB -0.562 32.033 32.600 -0.007 0.000 1.963 106 M HN 0.994 nan 8.290 nan 0.000 0.459 107 L N 3.335 124.848 121.223 0.484 0.000 4.696 107 L HA -0.321 4.029 4.340 0.017 0.000 0.425 107 L C 1.316 178.324 176.870 0.229 0.000 1.115 107 L CA 0.449 55.460 54.840 0.285 0.000 0.996 107 L CB -2.222 40.000 42.059 0.272 0.000 2.077 107 L HN 0.895 nan 8.230 nan 0.000 0.792 108 A N 0.175 123.103 122.820 0.179 0.000 2.125 108 A HA 0.110 4.440 4.320 0.017 0.000 0.219 108 A C 2.110 179.825 177.584 0.219 0.000 1.156 108 A CA 1.783 53.941 52.037 0.201 0.000 0.671 108 A CB -0.486 18.523 19.000 0.016 0.000 0.794 108 A HN 0.615 nan 8.150 nan 0.000 0.459 109 G N -1.983 106.856 108.800 0.065 0.000 2.534 109 G HA2 -0.065 3.905 3.960 0.017 0.000 0.217 109 G HA3 -0.065 3.905 3.960 0.017 0.000 0.217 109 G C 0.388 175.307 174.900 0.032 0.000 1.128 109 G CA 0.391 45.476 45.100 -0.025 0.000 0.784 109 G HN 0.581 nan 8.290 nan 0.000 0.542 110 W N 2.258 123.468 121.300 -0.149 0.000 2.360 110 W HA 0.571 5.241 4.660 0.017 0.000 0.344 110 W C 0.776 177.025 176.519 -0.450 0.000 1.025 110 W CA -1.846 55.348 57.345 -0.251 0.000 1.480 110 W CB 0.552 29.869 29.460 -0.237 0.000 1.350 110 W HN -0.061 nan 8.180 nan 0.000 0.382 111 K N 3.897 123.909 120.400 -0.646 0.000 2.214 111 K HA 0.066 4.396 4.320 0.017 0.000 0.201 111 K C 0.294 176.249 176.600 -1.075 0.000 1.049 111 K CA 0.176 55.700 56.287 -1.271 0.000 0.978 111 K CB -0.177 31.809 32.500 -0.856 0.000 0.842 111 K HN 0.019 nan 8.250 nan 0.000 0.474 112 F N 3.190 122.837 119.950 -0.505 0.000 2.612 112 F HA -0.135 4.403 4.527 0.017 0.000 0.389 112 F C 1.130 176.629 175.800 -0.503 0.000 1.055 112 F CA 0.584 58.364 58.000 -0.365 0.000 1.232 112 F CB -0.326 38.593 39.000 -0.134 0.000 1.044 112 F HN 0.255 nan 8.300 nan 0.000 0.560 113 S N 0.639 116.209 115.700 -0.216 0.000 3.533 113 S HA -0.341 4.139 4.470 0.017 0.000 0.347 113 S C 0.814 175.100 174.600 -0.523 0.000 1.101 113 S CA 1.160 59.196 58.200 -0.274 0.000 1.009 113 S CB -1.750 61.367 63.200 -0.140 0.000 0.916 113 S HN 0.866 nan 8.310 nan 0.000 0.496 114 N N 0.713 118.954 118.700 -0.766 0.000 2.486 114 N HA 0.257 5.007 4.740 0.017 0.000 0.242 114 N C 0.503 175.772 175.510 -0.402 0.000 1.083 114 N CA 1.010 53.531 53.050 -0.882 0.000 0.844 114 N CB 0.342 37.936 38.487 -1.489 0.000 1.527 114 N HN 1.022 nan 8.380 nan 0.000 0.462 115 F N -0.735 119.016 119.950 -0.332 0.000 2.965 115 F HA 0.513 5.050 4.527 0.017 0.000 0.321 115 F C -0.730 174.967 175.800 -0.172 0.000 1.274 115 F CA -0.831 57.038 58.000 -0.217 0.000 0.929 115 F CB -0.503 38.377 39.000 -0.201 0.000 1.528 115 F HN -0.156 nan 8.300 nan 0.000 0.494 116 K N 1.113 121.346 120.400 -0.278 0.000 2.543 116 K HA 0.264 4.594 4.320 0.017 0.000 0.255 116 K C -1.328 175.211 176.600 -0.101 0.000 0.934 116 K CA -0.563 55.627 56.287 -0.162 0.000 0.810 116 K CB 1.726 34.056 32.500 -0.282 0.000 1.315 116 K HN -0.034 nan 8.250 nan 0.000 0.433 117 D N 2.116 122.516 120.400 0.000 0.000 2.525 117 D HA 0.040 4.690 4.640 0.017 0.000 0.235 117 D C 0.602 176.966 176.300 0.108 0.000 1.137 117 D CA 0.793 54.817 54.000 0.040 0.000 0.868 117 D CB 1.053 41.902 40.800 0.082 0.000 1.180 117 D HN 0.685 nan 8.370 nan 0.000 0.465 118 G N 0.333 109.136 108.800 0.005 0.000 2.489 118 G HA2 0.240 4.211 3.960 0.017 0.000 0.271 118 G HA3 0.240 4.211 3.960 0.017 0.000 0.271 118 G C 1.204 175.944 174.900 -0.268 0.000 1.427 118 G CA 0.017 45.045 45.100 -0.121 0.000 1.057 118 G HN 0.389 nan 8.290 nan 0.000 0.532 119 V N -3.337 116.187 119.914 -0.649 0.000 3.541 119 V HA 0.275 4.406 4.120 0.017 0.000 0.267 119 V C 0.997 177.120 176.094 0.048 0.000 1.213 119 V CA 0.333 62.231 62.300 -0.670 0.000 1.149 119 V CB -0.712 30.407 31.823 -1.173 0.000 0.822 119 V HN 0.308 nan 8.190 nan 0.000 0.462 120 F N 3.101 123.056 119.950 0.007 0.000 2.798 120 F HA 0.709 5.247 4.527 0.017 0.000 0.324 120 F C 1.142 177.108 175.800 0.276 0.000 1.210 120 F CA -0.598 57.502 58.000 0.166 0.000 1.379 120 F CB -0.771 38.281 39.000 0.087 0.000 1.368 120 F HN 0.317 nan 8.300 nan 0.000 0.565 121 G N -0.668 108.452 108.800 0.534 0.000 2.658 121 G HA2 0.311 4.282 3.960 0.017 0.000 0.292 121 G HA3 0.311 4.282 3.960 0.017 0.000 0.292 121 G C 0.485 175.658 174.900 0.455 0.000 1.320 121 G CA -0.530 44.800 45.100 0.384 0.000 0.933 121 G HN 0.169 nan 8.290 nan 0.000 0.476 122 E N -1.082 119.197 120.200 0.131 0.000 2.209 122 E HA -0.064 4.296 4.350 0.017 0.000 0.196 122 E C -0.451 175.898 176.600 -0.417 0.000 0.993 122 E CA 1.358 57.709 56.400 -0.081 0.000 0.819 122 E CB -0.016 29.532 29.700 -0.254 0.000 0.745 122 E HN 0.457 nan 8.360 nan 0.000 0.477 123 Y N -1.418 119.029 120.300 0.244 0.000 2.597 123 Y HA 0.367 4.928 4.550 0.017 0.000 0.340 123 Y C -0.584 175.459 175.900 0.238 0.000 1.097 123 Y CA -1.530 56.646 58.100 0.127 0.000 1.037 123 Y CB 1.419 39.917 38.460 0.064 0.000 1.305 123 Y HN -0.131 nan 8.280 nan 0.000 0.463 124 F N -1.233 118.897 119.950 0.300 0.000 2.643 124 F HA 0.594 5.131 4.527 0.017 0.000 0.314 124 F C -1.267 174.718 175.800 0.308 0.000 1.096 124 F CA -1.068 57.088 58.000 0.261 0.000 0.953 124 F CB 1.548 40.635 39.000 0.145 0.000 1.345 124 F HN 0.549 nan 8.300 nan 0.000 0.468 125 H N 1.313 120.689 119.070 0.511 0.000 2.458 125 H HA 0.718 5.284 4.556 0.017 0.000 0.330 125 H C -1.717 173.874 175.328 0.439 0.000 1.111 125 H CA -0.623 55.630 56.048 0.342 0.000 1.245 125 H CB 1.975 31.867 29.762 0.217 0.000 1.456 125 H HN 0.637 nan 8.280 nan 0.000 0.488 126 V N 7.042 126.882 119.914 -0.123 0.000 2.407 126 V HA 0.094 4.225 4.120 0.017 0.000 0.291 126 V C 0.140 176.077 176.094 -0.261 0.000 1.018 126 V CA -1.162 61.141 62.300 0.003 0.000 0.842 126 V CB 1.257 33.150 31.823 0.117 0.000 0.996 126 V HN 0.827 nan 8.190 nan 0.000 0.426 127 N N 3.287 121.974 118.700 -0.021 0.000 2.513 127 N HA 0.049 4.800 4.740 0.017 0.000 0.268 127 N C 0.017 175.589 175.510 0.103 0.000 1.180 127 N CA -0.164 52.947 53.050 0.101 0.000 0.948 127 N CB 0.929 39.533 38.487 0.195 0.000 1.083 127 N HN 0.709 nan 8.380 nan 0.000 0.455 128 D N 0.412 120.897 120.400 0.141 0.000 3.038 128 D HA -0.203 4.447 4.640 0.017 0.000 0.229 128 D C 1.036 177.422 176.300 0.144 0.000 1.182 128 D CA 0.726 54.835 54.000 0.182 0.000 0.852 128 D CB -0.721 40.208 40.800 0.215 0.000 0.932 128 D HN 0.721 nan 8.370 nan 0.000 0.406 129 A N 2.883 125.770 122.820 0.112 0.000 1.873 129 A HA -0.264 4.067 4.320 0.017 0.000 0.218 129 A C 1.902 179.576 177.584 0.150 0.000 1.193 129 A CA 2.053 54.125 52.037 0.058 0.000 0.629 129 A CB -0.194 18.848 19.000 0.070 0.000 0.826 129 A HN 0.535 nan 8.150 nan 0.000 0.447 130 D N -0.835 119.735 120.400 0.284 0.000 2.182 130 D HA -0.129 4.522 4.640 0.017 0.000 0.201 130 D C 1.747 178.167 176.300 0.198 0.000 0.986 130 D CA 1.189 55.396 54.000 0.345 0.000 0.847 130 D CB -0.189 40.733 40.800 0.204 0.000 0.942 130 D HN 0.332 nan 8.370 nan 0.000 0.467 131 M N -0.335 119.306 119.600 0.069 0.000 2.510 131 M HA 0.053 4.544 4.480 0.017 0.000 0.256 131 M C 0.629 176.894 176.300 -0.059 0.000 1.132 131 M CA 0.521 55.735 55.300 -0.143 0.000 1.105 131 M CB 0.049 32.463 32.600 -0.310 0.000 1.375 131 M HN -0.108 nan 8.290 nan 0.000 0.477 132 N N 0.279 119.022 118.700 0.071 0.000 2.235 132 N HA 0.358 5.108 4.740 0.017 0.000 0.231 132 N C -0.426 175.080 175.510 -0.006 0.000 1.177 132 N CA 0.149 53.262 53.050 0.106 0.000 0.874 132 N CB 1.732 40.328 38.487 0.181 0.000 1.097 132 N HN 0.253 nan 8.380 nan 0.000 0.518 133 L N 0.033 121.161 121.223 -0.159 0.000 2.350 133 L HA 0.848 5.198 4.340 0.017 0.000 0.260 133 L C -0.643 176.099 176.870 -0.213 0.000 1.015 133 L CA -1.040 53.570 54.840 -0.384 0.000 0.821 133 L CB 2.206 43.648 42.059 -1.028 0.000 1.370 133 L HN -0.146 nan 8.230 nan 0.000 0.416 134 A N 1.744 124.503 122.820 -0.101 0.000 2.449 134 A HA 0.699 5.029 4.320 0.017 0.000 0.302 134 A C -0.868 176.807 177.584 0.153 0.000 1.048 134 A CA -0.557 51.557 52.037 0.128 0.000 0.708 134 A CB 1.331 20.380 19.000 0.082 0.000 1.274 134 A HN 0.443 nan 8.150 nan 0.000 0.410 135 I N 2.082 122.814 120.570 0.270 0.000 2.588 135 I HA 0.065 4.245 4.170 0.017 0.000 0.283 135 I C 0.119 176.294 176.117 0.096 0.000 1.119 135 I CA -0.132 61.290 61.300 0.204 0.000 1.419 135 I CB 0.826 38.929 38.000 0.172 0.000 1.394 135 I HN 0.642 nan 8.210 nan 0.000 0.562 136 L N 10.011 131.276 121.223 0.069 0.000 2.281 136 L HA 0.467 4.817 4.340 0.017 0.000 0.285 136 L C -2.301 174.584 176.870 0.025 0.000 1.074 136 L CA -1.325 53.536 54.840 0.036 0.000 0.817 136 L CB 0.469 42.545 42.059 0.028 0.000 1.168 136 L HN 0.317 nan 8.230 nan 0.000 0.434 137 P HA 0.062 nan 4.420 nan 0.000 0.265 137 P C 0.024 177.324 177.300 -0.001 0.000 1.187 137 P CA 0.064 63.162 63.100 -0.004 0.000 0.766 137 P CB 0.496 32.181 31.700 -0.025 0.000 0.820 138 K N 2.047 122.447 120.400 -0.000 0.000 2.044 138 K HA -0.182 4.149 4.320 0.017 0.000 0.210 138 K C 1.143 177.743 176.600 -0.001 0.000 1.049 138 K CA 1.881 58.170 56.287 0.002 0.000 0.927 138 K CB -0.330 32.171 32.500 0.002 0.000 0.713 138 K HN 0.638 nan 8.250 nan 0.000 0.443 139 D N 0.148 120.544 120.400 -0.006 0.000 2.328 139 D HA -0.047 4.604 4.640 0.017 0.000 0.221 139 D C 0.418 176.714 176.300 -0.007 0.000 1.072 139 D CA -0.004 53.992 54.000 -0.006 0.000 0.850 139 D CB -0.071 40.725 40.800 -0.008 0.000 0.922 139 D HN 0.134 nan 8.370 nan 0.000 0.516 140 M N 1.619 121.214 119.600 -0.008 0.000 2.146 140 M HA 0.317 4.807 4.480 0.017 0.000 0.357 140 M C -2.546 173.751 176.300 -0.006 0.000 1.261 140 M CA -1.649 53.645 55.300 -0.009 0.000 1.106 140 M CB 1.289 33.882 32.600 -0.012 0.000 1.612 140 M HN -0.356 nan 8.290 nan 0.000 0.470 141 P HA 0.015 nan 4.420 nan 0.000 0.263 141 P C 0.374 177.667 177.300 -0.012 0.000 1.195 141 P CA 0.061 63.157 63.100 -0.007 0.000 0.762 141 P CB 0.485 32.181 31.700 -0.008 0.000 0.799 142 L N 2.410 123.624 121.223 -0.015 0.000 2.081 142 L HA -0.275 4.075 4.340 0.017 0.000 0.212 142 L C 1.841 178.693 176.870 -0.031 0.000 1.080 142 L CA 1.766 56.593 54.840 -0.022 0.000 0.754 142 L CB -0.784 41.258 42.059 -0.028 0.000 0.893 142 L HN 0.395 nan 8.230 nan 0.000 0.433 143 E N -0.001 120.178 120.200 -0.035 0.000 2.077 143 E HA -0.170 4.190 4.350 0.017 0.000 0.193 143 E C 1.927 178.512 176.600 -0.025 0.000 0.989 143 E CA 1.117 57.494 56.400 -0.037 0.000 0.800 143 E CB -0.323 29.353 29.700 -0.041 0.000 0.746 143 E HN 0.409 nan 8.360 nan 0.000 0.452 144 N N 0.800 119.490 118.700 -0.018 0.000 2.084 144 N HA -0.094 4.657 4.740 0.017 0.000 0.190 144 N C 1.723 177.221 175.510 -0.020 0.000 1.030 144 N CA 1.565 54.609 53.050 -0.009 0.000 0.849 144 N CB -0.641 37.846 38.487 0.001 0.000 1.012 144 N HN 0.247 nan 8.380 nan 0.000 0.423 145 A N 0.712 123.519 122.820 -0.021 0.000 1.940 145 A HA -0.102 4.228 4.320 0.017 0.000 0.219 145 A C 2.403 179.967 177.584 -0.034 0.000 1.176 145 A CA 1.389 53.412 52.037 -0.025 0.000 0.631 145 A CB -0.846 18.145 19.000 -0.016 0.000 0.814 145 A HN 0.123 nan 8.150 nan 0.000 0.446 146 V N 0.077 119.969 119.914 -0.037 0.000 2.594 146 V HA -0.263 3.867 4.120 0.017 0.000 0.253 146 V C 2.460 178.517 176.094 -0.061 0.000 1.069 146 V CA 1.752 64.022 62.300 -0.050 0.000 1.082 146 V CB -0.695 31.098 31.823 -0.050 0.000 0.680 146 V HN 0.520 nan 8.190 nan 0.000 0.469 147 M N -1.040 118.528 119.600 -0.053 0.000 2.460 147 M HA 0.000 4.491 4.480 0.017 0.000 0.263 147 M C 2.007 178.252 176.300 -0.092 0.000 1.071 147 M CA 1.507 56.769 55.300 -0.062 0.000 1.096 147 M CB -0.817 31.757 32.600 -0.043 0.000 1.408 147 M HN 0.335 nan 8.290 nan 0.000 0.463 148 I N 0.171 120.689 120.570 -0.087 0.000 2.406 148 I HA -0.224 3.956 4.170 0.017 0.000 0.249 148 I C 2.448 178.513 176.117 -0.088 0.000 1.122 148 I CA 1.531 62.767 61.300 -0.106 0.000 1.431 148 I CB -0.583 37.370 38.000 -0.077 0.000 1.087 148 I HN 0.353 nan 8.210 nan 0.000 0.424 149 T N -2.132 112.383 114.554 -0.066 0.000 2.778 149 T HA -0.261 4.099 4.350 0.017 0.000 0.269 149 T C 1.420 176.094 174.700 -0.044 0.000 1.050 149 T CA 2.171 64.243 62.100 -0.046 0.000 1.137 149 T CB -0.061 68.770 68.868 -0.060 0.000 0.860 149 T HN 0.373 nan 8.240 nan 0.000 0.468 150 D N -1.012 119.346 120.400 -0.069 0.000 2.464 150 D HA 0.170 4.820 4.640 0.017 0.000 0.272 150 D C 1.943 178.203 176.300 -0.067 0.000 1.224 150 D CA 0.010 53.976 54.000 -0.057 0.000 1.118 150 D CB -0.306 40.474 40.800 -0.033 0.000 1.710 150 D HN 0.059 nan 8.370 nan 0.000 0.479 151 M N 0.657 120.214 119.600 -0.072 0.000 2.073 151 M HA -0.115 4.375 4.480 0.017 0.000 0.258 151 M C 2.419 178.656 176.300 -0.105 0.000 1.070 151 M CA 1.494 56.754 55.300 -0.067 0.000 1.103 151 M CB -1.218 31.345 32.600 -0.062 0.000 1.321 151 M HN 0.259 nan 8.290 nan 0.000 0.405 152 M N -0.776 118.713 119.600 -0.186 0.000 2.099 152 M HA -0.196 4.295 4.480 0.017 0.000 0.262 152 M C 2.312 178.411 176.300 -0.335 0.000 1.067 152 M CA 2.123 57.191 55.300 -0.385 0.000 1.124 152 M CB -0.299 32.012 32.600 -0.482 0.000 1.353 152 M HN 0.364 nan 8.290 nan 0.000 0.410 153 T N -0.513 113.932 114.554 -0.181 0.000 2.788 153 T HA -0.132 4.229 4.350 0.017 0.000 0.268 153 T C 1.495 176.217 174.700 0.036 0.000 1.044 153 T CA 2.153 64.215 62.100 -0.063 0.000 1.139 153 T CB -0.275 68.559 68.868 -0.057 0.000 0.867 153 T HN 0.523 nan 8.240 nan 0.000 0.454 154 T N 0.348 114.908 114.554 0.009 0.000 2.732 154 T HA 0.087 4.447 4.350 0.017 0.000 0.261 154 T C 2.053 176.838 174.700 0.141 0.000 1.040 154 T CA 1.258 63.394 62.100 0.059 0.000 1.145 154 T CB -1.021 67.848 68.868 0.001 0.000 0.866 154 T HN 0.514 nan 8.240 nan 0.000 0.427 155 G N 0.841 109.714 108.800 0.122 0.000 2.440 155 G HA2 -0.177 3.793 3.960 0.017 0.000 0.218 155 G HA3 -0.177 3.793 3.960 0.017 0.000 0.218 155 G C 1.269 176.356 174.900 0.312 0.000 1.154 155 G CA 0.501 45.710 45.100 0.181 0.000 0.767 155 G HN 0.372 nan 8.290 nan 0.000 0.552 156 F N 0.381 120.351 119.950 0.032 0.000 2.234 156 F HA 0.049 4.586 4.527 0.018 0.000 0.299 156 F C 2.342 178.195 175.800 0.088 0.000 1.087 156 F CA 0.842 58.869 58.000 0.045 0.000 1.340 156 F CB -0.934 38.093 39.000 0.045 0.000 1.031 156 F HN 0.271 nan 8.300 nan 0.000 0.500 157 H N -0.406 118.784 119.070 0.199 0.000 2.423 157 H HA -0.001 4.566 4.556 0.018 0.000 0.297 157 H C 2.428 177.810 175.328 0.088 0.000 1.075 157 H CA 1.420 57.539 56.048 0.119 0.000 1.342 157 H CB -0.578 29.238 29.762 0.090 0.000 1.395 157 H HN 0.199 nan 8.280 nan 0.000 0.530 158 G N -0.307 108.556 108.800 0.105 0.000 2.418 158 G HA2 -0.236 3.734 3.960 0.017 0.000 0.217 158 G HA3 -0.236 3.734 3.960 0.017 0.000 0.217 158 G C 1.882 176.770 174.900 -0.019 0.000 1.158 158 G CA 0.790 45.906 45.100 0.026 0.000 0.771 158 G HN 0.566 nan 8.290 nan 0.000 0.545 159 A N 0.835 123.648 122.820 -0.012 0.000 1.930 159 A HA 0.061 4.391 4.320 0.017 0.000 0.217 159 A C 2.156 179.700 177.584 -0.066 0.000 1.175 159 A CA 1.795 53.798 52.037 -0.056 0.000 0.627 159 A CB -0.280 18.645 19.000 -0.123 0.000 0.815 159 A HN 0.455 nan 8.150 nan 0.000 0.443 160 E N 0.058 120.219 120.200 -0.065 0.000 2.047 160 E HA -0.112 4.248 4.350 0.017 0.000 0.191 160 E C 1.900 178.438 176.600 -0.103 0.000 0.987 160 E CA 1.099 57.459 56.400 -0.066 0.000 0.799 160 E CB -0.314 29.374 29.700 -0.019 0.000 0.752 160 E HN 0.578 nan 8.360 nan 0.000 0.449 161 L N 0.687 121.793 121.223 -0.195 0.000 2.131 161 L HA -0.151 4.200 4.340 0.017 0.000 0.210 161 L C 2.463 179.299 176.870 -0.057 0.000 1.092 161 L CA 0.793 55.541 54.840 -0.153 0.000 0.759 161 L CB -0.446 41.490 42.059 -0.205 0.000 0.903 161 L HN 0.159 nan 8.230 nan 0.000 0.435 162 A N -0.887 121.905 122.820 -0.047 0.000 2.172 162 A HA -0.201 4.129 4.320 0.017 0.000 0.216 162 A C 0.895 178.473 177.584 -0.011 0.000 1.154 162 A CA 0.859 52.886 52.037 -0.016 0.000 0.701 162 A CB -0.456 18.535 19.000 -0.015 0.000 0.789 162 A HN 0.542 nan 8.150 nan 0.000 0.465 163 D N -0.746 119.642 120.400 -0.019 0.000 2.740 163 D HA -0.168 4.482 4.640 0.017 0.000 0.231 163 D C -0.265 176.029 176.300 -0.011 0.000 1.194 163 D CA 0.539 54.532 54.000 -0.011 0.000 0.673 163 D CB -1.762 39.040 40.800 0.003 0.000 0.995 163 D HN 0.544 nan 8.370 nan 0.000 0.411 164 I N 0.749 121.307 120.570 -0.021 0.000 2.692 164 I HA 0.008 4.189 4.170 0.017 0.000 0.284 164 I C 1.376 177.481 176.117 -0.020 0.000 1.159 164 I CA 0.207 61.494 61.300 -0.021 0.000 1.423 164 I CB 0.583 38.563 38.000 -0.033 0.000 1.380 164 I HN 0.136 nan 8.210 nan 0.000 0.580 165 Q N 5.162 124.953 119.800 -0.016 0.000 2.301 165 Q HA 0.482 4.832 4.340 0.017 0.000 0.267 165 Q C -0.781 175.209 176.000 -0.017 0.000 1.035 165 Q CA -1.016 54.778 55.803 -0.015 0.000 0.856 165 Q CB 2.050 30.781 28.738 -0.011 0.000 1.337 165 Q HN 0.485 nan 8.270 nan 0.000 0.450 166 M N 1.510 121.099 119.600 -0.017 0.000 2.474 166 M HA 0.027 4.517 4.480 0.017 0.000 0.352 166 M C 0.790 177.081 176.300 -0.015 0.000 1.690 166 M CA 1.174 56.463 55.300 -0.018 0.000 1.112 166 M CB -0.874 31.716 32.600 -0.017 0.000 2.062 166 M HN 1.138 nan 8.290 nan 0.000 0.461 167 G N 2.487 111.277 108.800 -0.016 0.000 2.195 167 G HA2 -0.195 3.775 3.960 0.017 0.000 0.224 167 G HA3 -0.195 3.775 3.960 0.017 0.000 0.224 167 G C 0.214 175.107 174.900 -0.011 0.000 0.990 167 G CA -0.014 45.078 45.100 -0.013 0.000 0.639 167 G HN 0.609 nan 8.290 nan 0.000 0.514 168 S N 1.061 116.755 115.700 -0.011 0.000 2.558 168 S HA 0.469 4.949 4.470 0.017 0.000 0.288 168 S C 0.866 175.462 174.600 -0.006 0.000 1.318 168 S CA 0.516 58.711 58.200 -0.008 0.000 1.056 168 S CB 1.127 64.323 63.200 -0.008 0.000 0.853 168 S HN 1.509 nan 8.310 nan 0.000 0.505 169 S N 1.849 117.548 115.700 -0.002 0.000 2.525 169 S HA 0.637 5.117 4.470 0.017 0.000 0.278 169 S C -0.486 174.116 174.600 0.003 0.000 1.234 169 S CA -0.755 57.445 58.200 0.000 0.000 1.058 169 S CB 0.747 63.949 63.200 0.003 0.000 0.983 169 S HN 0.401 nan 8.310 nan 0.000 0.495 170 V N 3.026 122.942 119.914 0.002 0.000 2.709 170 V HA 0.533 4.663 4.120 0.017 0.000 0.308 170 V C -0.546 175.553 176.094 0.009 0.000 1.062 170 V CA -0.797 61.506 62.300 0.006 0.000 0.901 170 V CB 1.979 33.802 31.823 -0.001 0.000 1.003 170 V HN 0.853 nan 8.190 nan 0.000 0.425 171 V N 4.530 124.452 119.914 0.014 0.000 2.459 171 V HA 0.517 4.647 4.120 0.017 0.000 0.295 171 V C -0.398 175.707 176.094 0.020 0.000 1.029 171 V CA -0.559 61.749 62.300 0.013 0.000 0.874 171 V CB 2.087 33.918 31.823 0.014 0.000 0.985 171 V HN 0.620 nan 8.190 nan 0.000 0.438 172 V N 6.452 126.377 119.914 0.019 0.000 2.350 172 V HA 0.442 4.572 4.120 0.017 0.000 0.285 172 V C -0.033 176.078 176.094 0.029 0.000 1.014 172 V CA -0.364 61.954 62.300 0.030 0.000 0.831 172 V CB 1.495 33.339 31.823 0.035 0.000 1.000 172 V HN 0.669 nan 8.190 nan 0.000 0.433 173 I N 4.978 125.573 120.570 0.042 0.000 2.308 173 I HA 0.608 4.788 4.170 0.017 0.000 0.293 173 I C 0.877 177.039 176.117 0.075 0.000 1.078 173 I CA 0.177 61.508 61.300 0.052 0.000 1.292 173 I CB 0.665 38.715 38.000 0.083 0.000 1.423 173 I HN 0.853 nan 8.210 nan 0.000 0.493 174 G N 6.774 115.618 108.800 0.074 0.000 3.444 174 G HA2 -0.097 3.873 3.960 0.017 0.000 0.685 174 G HA3 -0.097 3.873 3.960 0.017 0.000 0.685 174 G C -0.407 174.536 174.900 0.071 0.000 1.145 174 G CA -0.722 44.429 45.100 0.085 0.000 0.973 174 G HN 0.849 nan 8.290 nan 0.000 0.525 175 I N 0.931 121.545 120.570 0.074 0.000 3.637 175 I HA 0.557 4.737 4.170 0.017 0.000 0.342 175 I C 0.952 177.119 176.117 0.083 0.000 1.545 175 I CA -0.186 61.161 61.300 0.079 0.000 1.126 175 I CB 0.210 38.260 38.000 0.082 0.000 1.375 175 I HN 0.620 nan 8.210 nan 0.000 0.467 176 G N 0.707 109.550 108.800 0.073 0.000 2.563 176 G HA2 0.452 4.423 3.960 0.017 0.000 0.283 176 G HA3 0.452 4.423 3.960 0.017 0.000 0.283 176 G C 1.029 175.968 174.900 0.066 0.000 1.309 176 G CA 0.040 45.180 45.100 0.067 0.000 1.022 176 G HN 0.356 nan 8.290 nan 0.000 0.501 177 A N -1.106 121.748 122.820 0.057 0.000 1.896 177 A HA -0.146 4.184 4.320 0.017 0.000 0.220 177 A C 2.593 180.192 177.584 0.026 0.000 1.206 177 A CA 2.598 54.662 52.037 0.045 0.000 0.647 177 A CB -1.024 17.995 19.000 0.031 0.000 0.828 177 A HN 0.631 nan 8.150 nan 0.000 0.455 178 V N -0.345 119.587 119.914 0.030 0.000 2.287 178 V HA -0.202 3.929 4.120 0.017 0.000 0.248 178 V C 2.816 178.934 176.094 0.040 0.000 1.053 178 V CA 2.187 64.505 62.300 0.030 0.000 1.027 178 V CB -1.458 30.388 31.823 0.038 0.000 0.646 178 V HN 0.677 nan 8.190 nan 0.000 0.447 179 G N -0.648 108.182 108.800 0.049 0.000 2.432 179 G HA2 -0.186 3.784 3.960 0.017 0.000 0.219 179 G HA3 -0.186 3.784 3.960 0.017 0.000 0.219 179 G C 1.583 176.514 174.900 0.051 0.000 1.135 179 G CA 0.732 45.864 45.100 0.054 0.000 0.767 179 G HN 0.464 nan 8.290 nan 0.000 0.550 180 L N -0.074 121.179 121.223 0.049 0.000 2.083 180 L HA -0.046 4.305 4.340 0.017 0.000 0.209 180 L C 2.945 179.743 176.870 -0.120 0.000 1.083 180 L CA 0.738 55.602 54.840 0.040 0.000 0.752 180 L CB -0.262 41.857 42.059 0.101 0.000 0.899 180 L HN 0.174 nan 8.230 nan 0.000 0.433 181 M N -0.799 118.747 119.600 -0.090 0.000 2.419 181 M HA -0.004 4.486 4.480 0.017 0.000 0.264 181 M C 2.273 178.642 176.300 0.116 0.000 1.082 181 M CA 1.188 56.473 55.300 -0.025 0.000 1.119 181 M CB -1.306 31.295 32.600 0.001 0.000 1.398 181 M HN 0.252 nan 8.290 nan 0.000 0.453 182 G N 0.282 109.123 108.800 0.069 0.000 2.422 182 G HA2 -0.116 3.854 3.960 0.017 0.000 0.218 182 G HA3 -0.116 3.854 3.960 0.017 0.000 0.218 182 G C 1.654 176.565 174.900 0.018 0.000 1.140 182 G CA 0.298 45.434 45.100 0.060 0.000 0.775 182 G HN 0.411 nan 8.290 nan 0.000 0.545 183 I N 1.074 121.659 120.570 0.025 0.000 2.286 183 I HA -0.080 4.100 4.170 0.017 0.000 0.245 183 I C 3.257 179.383 176.117 0.015 0.000 1.104 183 I CA 0.838 62.158 61.300 0.034 0.000 1.397 183 I CB -0.174 37.881 38.000 0.091 0.000 1.072 183 I HN 0.232 nan 8.210 nan 0.000 0.417 184 A N 1.030 123.852 122.820 0.003 0.000 1.877 184 A HA -0.120 4.210 4.320 0.017 0.000 0.216 184 A C 2.432 179.923 177.584 -0.153 0.000 1.186 184 A CA 1.903 53.948 52.037 0.013 0.000 0.620 184 A CB -1.452 17.552 19.000 0.006 0.000 0.822 184 A HN 0.446 nan 8.150 nan 0.000 0.443 185 G N -0.478 108.141 108.800 -0.301 0.000 2.440 185 G HA2 -0.021 3.949 3.960 0.017 0.000 0.218 185 G HA3 -0.021 3.949 3.960 0.017 0.000 0.218 185 G C 1.755 176.429 174.900 -0.376 0.000 1.154 185 G CA 1.557 46.205 45.100 -0.754 0.000 0.767 185 G HN 0.817 nan 8.290 nan 0.000 0.552 186 A N 0.749 123.458 122.820 -0.184 0.000 1.908 186 A HA -0.065 4.265 4.320 0.017 0.000 0.218 186 A C 2.221 179.743 177.584 -0.103 0.000 1.181 186 A CA 2.201 54.171 52.037 -0.112 0.000 0.627 186 A CB -0.454 18.513 19.000 -0.054 0.000 0.818 186 A HN 0.420 nan 8.150 nan 0.000 0.445 187 K N -0.293 120.052 120.400 -0.092 0.000 2.097 187 K HA -0.015 4.315 4.320 0.017 0.000 0.206 187 K C 1.319 177.865 176.600 -0.090 0.000 1.049 187 K CA 1.197 57.444 56.287 -0.067 0.000 0.933 187 K CB -0.276 32.202 32.500 -0.036 0.000 0.717 187 K HN 0.472 nan 8.250 nan 0.000 0.442 188 L N 0.982 122.115 121.223 -0.151 0.000 2.675 188 L HA 0.048 4.398 4.340 0.017 0.000 0.239 188 L C 1.324 178.104 176.870 -0.150 0.000 1.151 188 L CA 0.015 54.761 54.840 -0.157 0.000 0.905 188 L CB 0.060 41.975 42.059 -0.239 0.000 1.057 188 L HN 0.066 nan 8.230 nan 0.000 0.435 189 R N -0.343 120.079 120.500 -0.130 0.000 2.509 189 R HA 0.278 4.628 4.340 0.017 0.000 0.297 189 R C 1.044 177.306 176.300 -0.063 0.000 0.951 189 R CA 0.567 56.609 56.100 -0.096 0.000 1.103 189 R CB 0.904 31.142 30.300 -0.104 0.000 1.283 189 R HN 0.237 nan 8.270 nan 0.000 0.534 190 G N 0.969 109.734 108.800 -0.058 0.000 2.131 190 G HA2 -0.268 3.702 3.960 0.017 0.000 0.223 190 G HA3 -0.268 3.702 3.960 0.017 0.000 0.223 190 G C 0.283 175.163 174.900 -0.034 0.000 0.990 190 G CA 0.097 45.173 45.100 -0.040 0.000 0.671 190 G HN 0.498 nan 8.290 nan 0.000 0.521 191 A N -0.098 122.700 122.820 -0.038 0.000 2.498 191 A HA 0.698 5.029 4.320 0.017 0.000 0.239 191 A C 1.572 179.143 177.584 -0.021 0.000 1.068 191 A CA 1.347 53.367 52.037 -0.027 0.000 0.766 191 A CB 0.412 19.395 19.000 -0.028 0.000 1.003 191 A HN 1.519 nan 8.150 nan 0.000 0.497 192 G N 0.932 109.723 108.800 -0.015 0.000 2.583 192 G HA2 0.144 4.115 3.960 0.017 0.000 0.215 192 G HA3 0.144 4.115 3.960 0.017 0.000 0.215 192 G C 0.764 175.658 174.900 -0.010 0.000 1.481 192 G CA 0.070 45.163 45.100 -0.013 0.000 0.948 192 G HN 0.869 nan 8.290 nan 0.000 0.511 193 R N 0.140 120.636 120.500 -0.006 0.000 2.389 193 R HA 0.427 4.777 4.340 0.017 0.000 0.295 193 R C -0.907 175.392 176.300 -0.001 0.000 1.075 193 R CA -0.030 56.068 56.100 -0.003 0.000 1.005 193 R CB 0.148 30.448 30.300 -0.002 0.000 0.987 193 R HN 0.233 nan 8.270 nan 0.000 0.452 194 I N 6.809 127.380 120.570 0.002 0.000 2.439 194 I HA 0.260 4.440 4.170 0.017 0.000 0.283 194 I C -0.487 175.636 176.117 0.010 0.000 1.023 194 I CA -0.588 60.716 61.300 0.006 0.000 1.100 194 I CB 1.757 39.763 38.000 0.010 0.000 1.238 194 I HN 0.528 nan 8.210 nan 0.000 0.445 195 I N 5.586 126.160 120.570 0.007 0.000 2.304 195 I HA 0.384 4.564 4.170 0.017 0.000 0.291 195 I C 0.819 176.938 176.117 0.003 0.000 1.018 195 I CA -0.298 61.004 61.300 0.003 0.000 1.260 195 I CB 1.366 39.364 38.000 -0.004 0.000 1.390 195 I HN 0.567 nan 8.210 nan 0.000 0.475 196 G N 5.580 114.384 108.800 0.008 0.000 2.348 196 G HA2 0.545 4.515 3.960 0.017 0.000 0.312 196 G HA3 0.545 4.515 3.960 0.017 0.000 0.312 196 G C -0.675 174.214 174.900 -0.017 0.000 1.126 196 G CA -0.321 44.786 45.100 0.012 0.000 0.865 196 G HN 0.358 nan 8.290 nan 0.000 0.474 197 V N 1.813 121.708 119.914 -0.032 0.000 2.334 197 V HA 0.866 4.996 4.120 0.017 0.000 0.281 197 V C 0.650 176.720 176.094 -0.040 0.000 1.016 197 V CA 0.315 62.556 62.300 -0.099 0.000 0.832 197 V CB 0.540 32.246 31.823 -0.194 0.000 0.999 197 V HN 1.253 nan 8.190 nan 0.000 0.439 198 G N 2.893 111.680 108.800 -0.022 0.000 2.451 198 G HA2 0.503 4.473 3.960 0.017 0.000 0.292 198 G HA3 0.503 4.473 3.960 0.017 0.000 0.292 198 G C -0.050 174.877 174.900 0.045 0.000 1.427 198 G CA 0.257 45.384 45.100 0.044 0.000 0.792 198 G HN 0.753 nan 8.290 nan 0.000 0.498 199 S N -1.385 114.355 115.700 0.065 0.000 2.691 199 S HA 0.232 4.712 4.470 0.017 0.000 0.258 199 S C 0.694 175.322 174.600 0.048 0.000 1.078 199 S CA -0.208 58.025 58.200 0.055 0.000 1.000 199 S CB 0.271 63.512 63.200 0.068 0.000 0.942 199 S HN 0.561 nan 8.310 nan 0.000 0.521 200 R N 2.921 123.452 120.500 0.052 0.000 2.473 200 R HA 0.193 4.543 4.340 0.017 0.000 0.315 200 R C -1.950 174.375 176.300 0.042 0.000 0.972 200 R CA -1.045 55.082 56.100 0.046 0.000 1.047 200 R CB -0.026 30.303 30.300 0.049 0.000 0.932 200 R HN 0.235 nan 8.270 nan 0.000 0.411 201 P HA -0.254 nan 4.420 nan 0.000 0.216 201 P C 1.034 178.352 177.300 0.029 0.000 1.154 201 P CA 1.085 64.202 63.100 0.029 0.000 0.865 201 P CB 0.109 31.822 31.700 0.022 0.000 0.789 202 I N -1.326 119.262 120.570 0.031 0.000 2.315 202 I HA -0.207 3.973 4.170 0.017 0.000 0.248 202 I C 1.861 178.004 176.117 0.043 0.000 1.117 202 I CA 1.509 62.825 61.300 0.028 0.000 1.404 202 I CB -0.717 37.301 38.000 0.031 0.000 1.071 202 I HN -0.026 nan 8.210 nan 0.000 0.419 203 C N -0.937 118.398 119.300 0.058 0.000 2.457 203 C HA -0.047 4.423 4.460 0.017 0.000 0.278 203 C C 2.800 177.841 174.990 0.084 0.000 1.309 203 C CA 0.705 59.770 59.018 0.079 0.000 1.735 203 C CB -0.807 26.979 27.740 0.077 0.000 1.992 203 C HN 0.395 nan 8.230 nan 0.000 0.493 204 V N 1.187 121.139 119.914 0.064 0.000 2.343 204 V HA -0.187 3.943 4.120 0.017 0.000 0.247 204 V C 2.551 178.683 176.094 0.063 0.000 1.051 204 V CA 1.873 64.209 62.300 0.060 0.000 1.036 204 V CB -0.601 31.248 31.823 0.043 0.000 0.654 204 V HN 0.511 nan 8.190 nan 0.000 0.451 205 E N 0.347 120.577 120.200 0.051 0.000 2.047 205 E HA -0.148 4.212 4.350 0.017 0.000 0.191 205 E C 2.389 179.029 176.600 0.067 0.000 0.987 205 E CA 1.509 57.936 56.400 0.044 0.000 0.799 205 E CB -0.644 29.065 29.700 0.014 0.000 0.752 205 E HN 0.561 nan 8.360 nan 0.000 0.449 206 A N 1.619 124.481 122.820 0.070 0.000 1.902 206 A HA -0.122 4.208 4.320 0.017 0.000 0.217 206 A C 2.448 180.163 177.584 0.219 0.000 1.181 206 A CA 2.250 54.347 52.037 0.101 0.000 0.623 206 A CB -0.689 18.405 19.000 0.158 0.000 0.818 206 A HN 0.268 nan 8.150 nan 0.000 0.443 207 A N -0.249 122.695 122.820 0.207 0.000 1.908 207 A HA -0.217 4.113 4.320 0.017 0.000 0.218 207 A C 2.130 179.815 177.584 0.168 0.000 1.181 207 A CA 1.991 54.156 52.037 0.213 0.000 0.627 207 A CB -0.453 18.628 19.000 0.134 0.000 0.818 207 A HN 0.560 nan 8.150 nan 0.000 0.445 208 K N -1.829 118.640 120.400 0.116 0.000 2.103 208 K HA -0.052 4.278 4.320 0.017 0.000 0.204 208 K C 1.741 178.374 176.600 0.055 0.000 1.052 208 K CA 1.288 57.620 56.287 0.075 0.000 0.945 208 K CB -0.281 32.254 32.500 0.058 0.000 0.722 208 K HN 0.524 nan 8.250 nan 0.000 0.443 209 F N 0.474 120.373 119.950 -0.085 0.000 2.171 209 F HA -0.216 4.321 4.527 0.017 0.000 0.300 209 F C 1.435 177.119 175.800 -0.192 0.000 1.090 209 F CA 1.438 59.322 58.000 -0.193 0.000 1.293 209 F CB -0.086 38.697 39.000 -0.362 0.000 1.013 209 F HN -0.012 nan 8.300 nan 0.000 0.486 210 Y N 0.033 120.342 120.300 0.015 0.000 2.546 210 Y HA 0.280 4.840 4.550 0.017 0.000 0.287 210 Y C 1.958 177.810 175.900 -0.081 0.000 1.158 210 Y CA 0.442 58.509 58.100 -0.054 0.000 1.307 210 Y CB 0.036 38.564 38.460 0.113 0.000 1.036 210 Y HN 0.231 nan 8.280 nan 0.000 0.532 211 G N -1.324 107.502 108.800 0.043 0.000 2.370 211 G HA2 -0.045 3.925 3.960 0.017 0.000 0.174 211 G HA3 -0.045 3.925 3.960 0.017 0.000 0.174 211 G C 0.189 175.104 174.900 0.026 0.000 1.002 211 G CA -0.456 44.652 45.100 0.014 0.000 0.730 211 G HN 0.447 nan 8.290 nan 0.000 0.497 212 A N 1.267 124.119 122.820 0.053 0.000 2.522 212 A HA 0.554 4.884 4.320 0.017 0.000 0.256 212 A C 1.603 179.201 177.584 0.022 0.000 1.086 212 A CA 1.663 53.726 52.037 0.043 0.000 0.763 212 A CB 0.182 19.218 19.000 0.060 0.000 1.024 212 A HN 1.351 nan 8.150 nan 0.000 0.502 213 T N -0.620 113.942 114.554 0.013 0.000 3.057 213 T HA 0.245 4.605 4.350 0.017 0.000 0.254 213 T C -0.028 174.677 174.700 0.007 0.000 1.094 213 T CA 0.922 63.026 62.100 0.006 0.000 1.088 213 T CB -0.247 68.622 68.868 0.001 0.000 0.934 213 T HN 0.617 nan 8.240 nan 0.000 0.497 214 D N 0.022 120.427 120.400 0.009 0.000 2.661 214 D HA 0.596 5.246 4.640 0.017 0.000 0.228 214 D C -1.384 174.920 176.300 0.007 0.000 1.210 214 D CA -0.653 53.351 54.000 0.006 0.000 0.826 214 D CB 1.738 42.539 40.800 0.001 0.000 1.542 214 D HN -0.000 nan 8.370 nan 0.000 0.447 215 I N 1.812 122.383 120.570 0.003 0.000 2.478 215 I HA 0.377 4.557 4.170 0.017 0.000 0.287 215 I C -0.959 175.148 176.117 -0.016 0.000 1.042 215 I CA -0.440 60.860 61.300 -0.001 0.000 1.067 215 I CB 1.325 39.332 38.000 0.011 0.000 1.233 215 I HN 0.344 nan 8.210 nan 0.000 0.431 216 L N 5.486 126.684 121.223 -0.041 0.000 2.346 216 L HA 0.525 4.875 4.340 0.017 0.000 0.274 216 L C -0.123 176.689 176.870 -0.097 0.000 1.007 216 L CA -0.544 54.256 54.840 -0.067 0.000 0.818 216 L CB 2.537 44.540 42.059 -0.093 0.000 1.284 216 L HN 0.592 nan 8.230 nan 0.000 0.424 217 N N 0.085 118.743 118.700 -0.071 0.000 2.321 217 N HA 0.250 5.000 4.740 0.017 0.000 0.299 217 N C 0.223 175.713 175.510 -0.032 0.000 1.048 217 N CA -0.549 52.476 53.050 -0.041 0.000 0.836 217 N CB 1.331 39.828 38.487 0.016 0.000 1.269 217 N HN 0.450 nan 8.380 nan 0.000 0.486 218 Y N 1.913 122.216 120.300 0.004 0.000 2.315 218 Y HA -0.203 4.357 4.550 0.016 0.000 0.288 218 Y C 2.014 177.910 175.900 -0.007 0.000 1.154 218 Y CA 1.108 59.202 58.100 -0.010 0.000 1.229 218 Y CB 0.123 38.571 38.460 -0.020 0.000 0.980 218 Y HN 0.628 nan 8.280 nan 0.000 0.540 219 K N 0.157 120.647 120.400 0.150 0.000 2.589 219 K HA -0.054 4.276 4.320 0.017 0.000 0.192 219 K C 0.060 176.697 176.600 0.063 0.000 1.029 219 K CA 1.251 57.591 56.287 0.089 0.000 1.031 219 K CB -0.468 32.071 32.500 0.066 0.000 0.821 219 K HN 0.420 nan 8.250 nan 0.000 0.502 220 N N 0.339 119.074 118.700 0.060 0.000 2.200 220 N HA 0.162 4.912 4.740 0.017 0.000 0.224 220 N C -0.392 175.149 175.510 0.051 0.000 1.179 220 N CA -0.205 52.871 53.050 0.044 0.000 0.877 220 N CB 1.399 39.903 38.487 0.028 0.000 1.072 220 N HN 0.392 nan 8.380 nan 0.000 0.519 221 G N 0.282 109.124 108.800 0.070 0.000 2.381 221 G HA2 -0.175 3.795 3.960 0.017 0.000 0.672 221 G HA3 -0.175 3.795 3.960 0.017 0.000 0.672 221 G C -1.490 173.485 174.900 0.124 0.000 1.324 221 G CA -0.948 44.206 45.100 0.090 0.000 0.975 221 G HN 0.231 nan 8.290 nan 0.000 0.593 222 H N 0.743 119.851 119.070 0.062 0.000 3.034 222 H HA 0.127 4.693 4.556 0.018 0.000 0.324 222 H C 1.737 177.096 175.328 0.052 0.000 1.015 222 H CA 0.174 56.268 56.048 0.076 0.000 1.429 222 H CB 0.490 30.286 29.762 0.057 0.000 1.429 222 H HN 0.356 nan 8.280 nan 0.000 0.585 223 I N 5.571 126.247 120.570 0.177 0.000 2.286 223 I HA -0.262 3.918 4.170 0.017 0.000 0.248 223 I C 2.547 178.774 176.117 0.184 0.000 1.115 223 I CA 0.665 62.022 61.300 0.094 0.000 1.392 223 I CB -0.712 37.246 38.000 -0.070 0.000 1.065 223 I HN 0.420 nan 8.210 nan 0.000 0.418 224 V N 0.884 121.037 119.914 0.398 0.000 2.295 224 V HA -0.267 3.863 4.120 0.017 0.000 0.246 224 V C 2.233 178.361 176.094 0.057 0.000 1.049 224 V CA 1.821 64.212 62.300 0.152 0.000 1.024 224 V CB -0.617 31.214 31.823 0.013 0.000 0.648 224 V HN 0.352 nan 8.190 nan 0.000 0.447 225 D N -0.301 120.129 120.400 0.050 0.000 2.104 225 D HA -0.206 4.444 4.640 0.017 0.000 0.194 225 D C 2.316 178.638 176.300 0.035 0.000 0.994 225 D CA 1.401 55.413 54.000 0.020 0.000 0.830 225 D CB -0.207 40.614 40.800 0.036 0.000 0.959 225 D HN 0.536 nan 8.370 nan 0.000 0.452 226 Q N 0.282 120.114 119.800 0.054 0.000 2.124 226 Q HA -0.102 4.248 4.340 0.017 0.000 0.202 226 Q C 2.446 178.456 176.000 0.017 0.000 0.977 226 Q CA 0.807 56.627 55.803 0.029 0.000 0.850 226 Q CB 0.086 28.835 28.738 0.017 0.000 0.901 226 Q HN 0.180 nan 8.270 nan 0.000 0.429 227 V N 0.583 120.510 119.914 0.021 0.000 2.379 227 V HA -0.237 3.894 4.120 0.017 0.000 0.245 227 V C 2.209 178.310 176.094 0.012 0.000 1.044 227 V CA 1.234 63.542 62.300 0.014 0.000 1.036 227 V CB -0.371 31.464 31.823 0.020 0.000 0.664 227 V HN 0.400 nan 8.190 nan 0.000 0.453 228 M N -0.048 119.559 119.600 0.012 0.000 2.159 228 M HA -0.167 4.324 4.480 0.017 0.000 0.263 228 M C 2.097 178.400 176.300 0.006 0.000 1.063 228 M CA 1.671 56.974 55.300 0.006 0.000 1.110 228 M CB -1.203 31.397 32.600 -0.001 0.000 1.374 228 M HN 0.348 nan 8.290 nan 0.000 0.411 229 K N 0.242 120.646 120.400 0.008 0.000 2.032 229 K HA -0.092 4.239 4.320 0.017 0.000 0.209 229 K C 2.087 178.691 176.600 0.006 0.000 1.048 229 K CA 1.098 57.389 56.287 0.007 0.000 0.927 229 K CB -0.351 32.154 32.500 0.010 0.000 0.712 229 K HN 0.296 nan 8.250 nan 0.000 0.441 230 L N 0.785 122.011 121.223 0.005 0.000 2.093 230 L HA -0.117 4.233 4.340 0.017 0.000 0.208 230 L C 2.315 179.187 176.870 0.003 0.000 1.085 230 L CA 1.445 56.288 54.840 0.004 0.000 0.755 230 L CB -0.746 41.315 42.059 0.003 0.000 0.904 230 L HN 0.379 nan 8.230 nan 0.000 0.435 231 T N -4.543 110.014 114.554 0.004 0.000 3.122 231 T HA 0.095 4.455 4.350 0.017 0.000 0.250 231 T C 0.669 175.371 174.700 0.003 0.000 1.067 231 T CA -0.326 61.777 62.100 0.004 0.000 0.966 231 T CB -0.180 68.692 68.868 0.006 0.000 1.002 231 T HN 0.305 nan 8.240 nan 0.000 0.542 232 N N 1.472 120.174 118.700 0.003 0.000 2.738 232 N HA -0.183 4.568 4.740 0.017 0.000 0.249 232 N C 1.062 176.573 175.510 0.002 0.000 1.047 232 N CA 0.917 53.968 53.050 0.002 0.000 0.707 232 N CB -1.722 36.766 38.487 0.002 0.000 0.937 232 N HN 0.975 nan 8.380 nan 0.000 0.545 233 G N -0.786 108.015 108.800 0.002 0.000 2.168 233 G HA2 -0.387 3.583 3.960 0.017 0.000 0.263 233 G HA3 -0.387 3.583 3.960 0.017 0.000 0.263 233 G C 0.833 175.735 174.900 0.003 0.000 0.977 233 G CA 1.028 46.129 45.100 0.001 0.000 0.659 233 G HN 0.560 nan 8.290 nan 0.000 0.533 234 K N 0.161 120.563 120.400 0.004 0.000 2.361 234 K HA 0.442 4.772 4.320 0.017 0.000 0.194 234 K C 1.650 178.255 176.600 0.010 0.000 1.032 234 K CA 0.470 56.760 56.287 0.006 0.000 1.048 234 K CB 0.429 32.932 32.500 0.004 0.000 0.842 234 K HN 1.379 nan 8.250 nan 0.000 0.526 235 G N 1.342 110.149 108.800 0.011 0.000 2.750 235 G HA2 -0.263 3.707 3.960 0.017 0.000 0.228 235 G HA3 -0.263 3.707 3.960 0.017 0.000 0.228 235 G C -0.304 174.606 174.900 0.016 0.000 1.367 235 G CA -0.336 44.774 45.100 0.017 0.000 0.871 235 G HN 0.241 nan 8.290 nan 0.000 0.560 236 V N -3.101 116.825 119.914 0.021 0.000 2.919 236 V HA 0.762 4.892 4.120 0.017 0.000 0.316 236 V C 0.956 177.063 176.094 0.022 0.000 1.077 236 V CA 0.289 62.600 62.300 0.019 0.000 0.977 236 V CB 1.963 33.797 31.823 0.018 0.000 1.039 236 V HN 0.703 nan 8.190 nan 0.000 0.441 237 D N 1.034 121.444 120.400 0.017 0.000 2.144 237 D HA 0.015 4.665 4.640 0.017 0.000 0.200 237 D C 0.546 176.860 176.300 0.024 0.000 0.978 237 D CA 1.406 55.416 54.000 0.017 0.000 0.833 237 D CB 0.237 41.042 40.800 0.009 0.000 0.961 237 D HN 0.484 nan 8.370 nan 0.000 0.470 238 R N -0.186 120.327 120.500 0.022 0.000 2.740 238 R HA 0.587 4.938 4.340 0.017 0.000 0.273 238 R C -0.964 175.353 176.300 0.028 0.000 0.998 238 R CA -0.754 55.361 56.100 0.025 0.000 0.900 238 R CB 2.545 32.854 30.300 0.014 0.000 1.223 238 R HN -0.224 nan 8.270 nan 0.000 0.466 239 V N 3.165 123.100 119.914 0.036 0.000 2.686 239 V HA 0.528 4.659 4.120 0.017 0.000 0.306 239 V C -0.212 175.907 176.094 0.041 0.000 1.065 239 V CA -0.712 61.612 62.300 0.039 0.000 0.894 239 V CB 2.442 34.295 31.823 0.050 0.000 1.004 239 V HN 0.574 nan 8.190 nan 0.000 0.424 240 I N 4.959 125.553 120.570 0.040 0.000 2.382 240 I HA 0.440 4.620 4.170 0.017 0.000 0.286 240 I C -0.277 175.874 176.117 0.057 0.000 1.002 240 I CA -0.377 60.949 61.300 0.044 0.000 1.135 240 I CB 1.749 39.770 38.000 0.035 0.000 1.288 240 I HN 0.495 nan 8.210 nan 0.000 0.448 241 M N 5.862 125.505 119.600 0.072 0.000 2.135 241 M HA 0.324 4.815 4.480 0.017 0.000 0.345 241 M C 0.653 176.998 176.300 0.074 0.000 1.340 241 M CA 0.070 55.423 55.300 0.088 0.000 1.162 241 M CB 1.180 33.854 32.600 0.123 0.000 1.570 241 M HN 0.741 nan 8.290 nan 0.000 0.454 242 A N 2.825 125.683 122.820 0.063 0.000 2.469 242 A HA 0.673 5.003 4.320 0.017 0.000 0.245 242 A C 0.653 178.262 177.584 0.042 0.000 1.221 242 A CA 0.101 52.168 52.037 0.050 0.000 0.946 242 A CB 0.471 19.504 19.000 0.055 0.000 1.049 242 A HN 0.812 nan 8.150 nan 0.000 0.529 243 G N -2.529 106.300 108.800 0.049 0.000 2.601 243 G HA2 0.637 4.607 3.960 0.017 0.000 0.291 243 G HA3 0.637 4.607 3.960 0.017 0.000 0.291 243 G C -0.030 174.910 174.900 0.066 0.000 1.456 243 G CA 0.106 45.236 45.100 0.050 0.000 0.804 243 G HN 1.761 nan 8.290 nan 0.000 0.499 244 G N -1.417 107.413 108.800 0.050 0.000 2.660 244 G HA2 0.480 4.450 3.960 0.017 0.000 0.247 244 G HA3 0.480 4.450 3.960 0.017 0.000 0.247 244 G C 0.495 175.418 174.900 0.039 0.000 1.328 244 G CA 0.242 45.370 45.100 0.047 0.000 0.884 244 G HN 2.019 nan 8.290 nan 0.000 0.531 245 G N -1.559 107.263 108.800 0.037 0.000 2.532 245 G HA2 0.662 4.632 3.960 0.017 0.000 0.291 245 G HA3 0.662 4.632 3.960 0.017 0.000 0.291 245 G C 1.534 176.508 174.900 0.123 0.000 1.349 245 G CA 1.029 46.169 45.100 0.066 0.000 1.038 245 G HN 2.053 nan 8.290 nan 0.000 0.518 246 S N -0.365 115.380 115.700 0.074 0.000 2.500 246 S HA -0.135 4.346 4.470 0.017 0.000 0.239 246 S C 1.740 176.326 174.600 -0.022 0.000 0.989 246 S CA 1.609 59.794 58.200 -0.024 0.000 0.951 246 S CB -0.185 62.957 63.200 -0.096 0.000 0.759 246 S HN 0.730 nan 8.310 nan 0.000 0.523 247 E N 2.526 122.724 120.200 -0.004 0.000 2.338 247 E HA -0.150 4.210 4.350 0.017 0.000 0.197 247 E C 1.754 178.375 176.600 0.034 0.000 1.007 247 E CA 1.459 57.857 56.400 -0.005 0.000 0.849 247 E CB -1.415 28.265 29.700 -0.032 0.000 0.774 247 E HN 0.770 nan 8.360 nan 0.000 0.506 248 T N -0.575 114.020 114.554 0.068 0.000 2.915 248 T HA -0.104 4.256 4.350 0.017 0.000 0.269 248 T C 1.927 176.674 174.700 0.077 0.000 1.071 248 T CA 0.948 63.114 62.100 0.109 0.000 1.132 248 T CB -0.341 68.615 68.868 0.147 0.000 0.878 248 T HN 0.137 nan 8.240 nan 0.000 0.479 249 L N 1.545 122.786 121.223 0.031 0.000 2.056 249 L HA 0.114 4.465 4.340 0.017 0.000 0.207 249 L C 2.747 179.609 176.870 -0.014 0.000 1.078 249 L CA 1.980 56.811 54.840 -0.015 0.000 0.749 249 L CB -1.199 40.802 42.059 -0.097 0.000 0.901 249 L HN 0.364 nan 8.230 nan 0.000 0.433 250 S N -1.204 114.493 115.700 -0.005 0.000 2.368 250 S HA -0.223 4.258 4.470 0.017 0.000 0.225 250 S C 1.913 176.558 174.600 0.074 0.000 1.030 250 S CA 1.506 59.716 58.200 0.017 0.000 0.999 250 S CB -0.194 63.022 63.200 0.027 0.000 0.844 250 S HN 0.697 nan 8.310 nan 0.000 0.459 251 Q N 0.410 120.273 119.800 0.105 0.000 2.119 251 Q HA 0.045 4.395 4.340 0.017 0.000 0.201 251 Q C 2.540 178.608 176.000 0.115 0.000 0.972 251 Q CA 1.317 57.214 55.803 0.157 0.000 0.847 251 Q CB -0.380 28.461 28.738 0.171 0.000 0.903 251 Q HN 0.670 nan 8.270 nan 0.000 0.433 252 A N 0.604 123.476 122.820 0.086 0.000 1.877 252 A HA -0.142 4.188 4.320 0.017 0.000 0.216 252 A C 2.359 179.988 177.584 0.075 0.000 1.186 252 A CA 1.386 53.467 52.037 0.073 0.000 0.620 252 A CB -0.750 18.287 19.000 0.062 0.000 0.822 252 A HN 0.208 nan 8.150 nan 0.000 0.443 253 V N -0.021 119.934 119.914 0.068 0.000 2.407 253 V HA -0.206 3.924 4.120 0.017 0.000 0.248 253 V C 2.753 178.912 176.094 0.109 0.000 1.055 253 V CA 2.299 64.659 62.300 0.099 0.000 1.049 253 V CB -0.725 31.139 31.823 0.068 0.000 0.662 253 V HN 0.559 nan 8.190 nan 0.000 0.455 254 S N 0.647 116.401 115.700 0.089 0.000 2.383 254 S HA -0.156 4.324 4.470 0.017 0.000 0.227 254 S C 1.912 176.547 174.600 0.058 0.000 1.026 254 S CA 2.036 60.279 58.200 0.071 0.000 0.981 254 S CB -0.277 62.959 63.200 0.060 0.000 0.818 254 S HN 0.781 nan 8.310 nan 0.000 0.472 255 M N 0.101 119.741 119.600 0.066 0.000 2.476 255 M HA 0.280 4.771 4.480 0.017 0.000 0.262 255 M C 0.809 177.139 176.300 0.049 0.000 1.111 255 M CA 0.460 55.791 55.300 0.052 0.000 1.127 255 M CB -0.207 32.426 32.600 0.056 0.000 1.376 255 M HN 0.009 nan 8.290 nan 0.000 0.465 256 V N 3.217 123.168 119.914 0.062 0.000 2.686 256 V HA 0.163 4.294 4.120 0.017 0.000 0.295 256 V C 0.029 176.158 176.094 0.059 0.000 1.055 256 V CA -0.479 61.857 62.300 0.060 0.000 1.050 256 V CB 0.933 32.801 31.823 0.074 0.000 0.984 256 V HN 0.409 nan 8.190 nan 0.000 0.482 257 K N 6.178 126.605 120.400 0.046 0.000 2.219 257 K HA 0.328 4.658 4.320 0.017 0.000 0.258 257 K C -2.498 174.130 176.600 0.047 0.000 1.008 257 K CA -1.339 54.971 56.287 0.038 0.000 0.928 257 K CB 0.049 32.564 32.500 0.025 0.000 0.983 257 K HN 0.474 nan 8.250 nan 0.000 0.484 258 P HA -0.052 nan 4.420 nan 0.000 0.265 258 P C 0.486 177.814 177.300 0.046 0.000 1.193 258 P CA 0.868 63.995 63.100 0.046 0.000 0.765 258 P CB 0.553 32.271 31.700 0.031 0.000 0.823 259 G N 1.621 110.468 108.800 0.080 0.000 2.176 259 G HA2 -0.173 3.798 3.960 0.017 0.000 0.253 259 G HA3 -0.173 3.798 3.960 0.017 0.000 0.253 259 G C 0.661 175.594 174.900 0.056 0.000 0.979 259 G CA -0.103 45.033 45.100 0.061 0.000 0.641 259 G HN 0.877 nan 8.290 nan 0.000 0.530 260 G N -0.726 108.112 108.800 0.065 0.000 2.588 260 G HA2 0.634 4.604 3.960 0.017 0.000 0.278 260 G HA3 0.634 4.604 3.960 0.017 0.000 0.278 260 G C -0.189 174.756 174.900 0.076 0.000 1.307 260 G CA -0.419 44.716 45.100 0.059 0.000 1.016 260 G HN 0.767 nan 8.290 nan 0.000 0.503 261 I N -0.369 120.240 120.570 0.065 0.000 2.619 261 I HA 0.336 4.516 4.170 0.017 0.000 0.292 261 I C -0.810 175.345 176.117 0.064 0.000 1.100 261 I CA -0.505 60.836 61.300 0.069 0.000 1.043 261 I CB 2.490 40.520 38.000 0.051 0.000 1.239 261 I HN 0.183 nan 8.210 nan 0.000 0.420 262 I N 4.116 124.730 120.570 0.073 0.000 2.362 262 I HA 0.275 4.455 4.170 0.017 0.000 0.289 262 I C -0.031 176.118 176.117 0.054 0.000 0.994 262 I CA -0.238 61.100 61.300 0.063 0.000 1.158 262 I CB 1.854 39.895 38.000 0.068 0.000 1.315 262 I HN 0.450 nan 8.210 nan 0.000 0.451 263 S N 5.464 121.192 115.700 0.046 0.000 2.474 263 S HA 0.380 4.860 4.470 0.017 0.000 0.321 263 S C -0.638 173.998 174.600 0.060 0.000 1.080 263 S CA -0.639 57.585 58.200 0.040 0.000 1.106 263 S CB 0.631 63.840 63.200 0.015 0.000 0.984 263 S HN 0.637 nan 8.310 nan 0.000 0.464 264 N N 3.992 122.739 118.700 0.078 0.000 2.408 264 N HA 0.475 5.225 4.740 0.017 0.000 0.280 264 N C 0.195 175.771 175.510 0.111 0.000 1.002 264 N CA -0.594 52.523 53.050 0.111 0.000 0.907 264 N CB 0.702 39.282 38.487 0.154 0.000 1.161 264 N HN 0.699 nan 8.380 nan 0.000 0.488 265 I N -0.770 119.857 120.570 0.095 0.000 3.817 265 I HA 0.463 4.643 4.170 0.017 0.000 0.325 265 I C -0.349 175.798 176.117 0.051 0.000 1.550 265 I CA -0.703 60.650 61.300 0.089 0.000 1.100 265 I CB -0.046 38.011 38.000 0.095 0.000 1.216 265 I HN 0.256 nan 8.210 nan 0.000 0.481 266 N N 1.843 120.556 118.700 0.021 0.000 2.419 266 N HA 0.160 4.910 4.740 0.017 0.000 0.277 266 N C -1.004 174.410 175.510 -0.161 0.000 1.006 266 N CA -0.467 52.522 53.050 -0.101 0.000 0.923 266 N CB 0.805 39.160 38.487 -0.222 0.000 1.140 266 N HN 0.253 nan 8.380 nan 0.000 0.488 267 Y N 5.052 125.220 120.300 -0.220 0.000 2.584 267 Y HA 0.177 4.737 4.550 0.016 0.000 0.351 267 Y C -0.379 175.323 175.900 -0.329 0.000 1.030 267 Y CA -0.599 57.391 58.100 -0.183 0.000 1.332 267 Y CB -0.404 38.006 38.460 -0.084 0.000 1.148 267 Y HN 0.506 nan 8.280 nan 0.000 0.528 268 H N 5.155 124.189 119.070 -0.060 0.000 2.846 268 H HA 0.237 4.803 4.556 0.018 0.000 0.278 268 H C 0.803 175.877 175.328 -0.424 0.000 1.117 268 H CA 0.466 56.372 56.048 -0.237 0.000 1.406 268 H CB 0.867 30.580 29.762 -0.082 0.000 1.445 268 H HN 0.964 nan 8.280 nan 0.000 0.469 269 G N 2.414 110.825 108.800 -0.647 0.000 3.453 269 G HA2 0.053 4.023 3.960 0.017 0.000 0.263 269 G HA3 0.053 4.023 3.960 0.017 0.000 0.263 269 G C 0.079 174.828 174.900 -0.252 0.000 1.060 269 G CA -0.158 44.596 45.100 -0.577 0.000 0.793 269 G HN 0.509 nan 8.290 nan 0.000 0.532 270 S N -1.042 114.562 115.700 -0.161 0.000 2.569 270 S HA 0.830 5.310 4.470 0.017 0.000 0.280 270 S C -0.136 174.438 174.600 -0.044 0.000 1.111 270 S CA -0.183 57.971 58.200 -0.076 0.000 0.887 270 S CB 2.426 65.591 63.200 -0.059 0.000 1.095 270 S HN 1.693 nan 8.310 nan 0.000 0.476 271 G N 1.483 110.264 108.800 -0.033 0.000 2.692 271 G HA2 -0.064 3.906 3.960 0.017 0.000 0.686 271 G HA3 -0.064 3.906 3.960 0.017 0.000 0.686 271 G C -0.185 174.696 174.900 -0.032 0.000 1.243 271 G CA 0.092 45.173 45.100 -0.032 0.000 0.782 271 G HN 0.962 nan 8.290 nan 0.000 0.625 272 D N 0.084 120.465 120.400 -0.032 0.000 2.224 272 D HA 0.436 5.086 4.640 0.017 0.000 0.205 272 D C 1.262 177.537 176.300 -0.041 0.000 0.965 272 D CA 2.795 56.776 54.000 -0.031 0.000 0.852 272 D CB 0.057 40.840 40.800 -0.028 0.000 0.947 272 D HN 1.701 nan 8.370 nan 0.000 0.494 273 A N -1.433 121.353 122.820 -0.056 0.000 2.490 273 A HA 0.501 4.831 4.320 0.017 0.000 0.292 273 A C -1.956 175.563 177.584 -0.108 0.000 1.047 273 A CA -0.803 51.186 52.037 -0.079 0.000 0.632 273 A CB 0.192 19.149 19.000 -0.072 0.000 1.323 273 A HN 0.043 nan 8.150 nan 0.000 0.448 274 L N 0.352 121.486 121.223 -0.149 0.000 2.334 274 L HA 0.751 5.102 4.340 0.017 0.000 0.275 274 L C -0.129 176.648 176.870 -0.155 0.000 1.036 274 L CA -0.276 54.455 54.840 -0.182 0.000 0.807 274 L CB 1.508 43.400 42.059 -0.278 0.000 1.231 274 L HN 0.702 nan 8.230 nan 0.000 0.438 275 L N 3.257 124.397 121.223 -0.139 0.000 2.329 275 L HA 0.630 4.980 4.340 0.017 0.000 0.279 275 L C -0.977 175.797 176.870 -0.161 0.000 1.014 275 L CA -0.323 54.439 54.840 -0.130 0.000 0.814 275 L CB 1.185 43.193 42.059 -0.085 0.000 1.257 275 L HN 0.478 nan 8.230 nan 0.000 0.424 276 I N 6.657 127.099 120.570 -0.213 0.000 2.312 276 I HA 0.332 4.513 4.170 0.017 0.000 0.290 276 I C -1.930 174.091 176.117 -0.160 0.000 1.008 276 I CA -1.876 59.244 61.300 -0.300 0.000 1.226 276 I CB 1.528 39.157 38.000 -0.618 0.000 1.371 276 I HN 0.494 nan 8.210 nan 0.000 0.468 277 P HA 0.108 nan 4.420 nan 0.000 0.270 277 P C 0.419 177.773 177.300 0.090 0.000 1.242 277 P CA -0.173 62.935 63.100 0.013 0.000 0.768 277 P CB 1.057 32.778 31.700 0.035 0.000 0.820 278 R N 2.920 123.477 120.500 0.095 0.000 2.097 278 R HA -0.140 4.210 4.340 0.017 0.000 0.236 278 R C 1.677 178.076 176.300 0.164 0.000 1.135 278 R CA 2.017 58.213 56.100 0.160 0.000 0.934 278 R CB -0.654 29.707 30.300 0.103 0.000 0.846 278 R HN 0.234 nan 8.270 nan 0.000 0.431 279 V N 1.027 121.003 119.914 0.103 0.000 2.261 279 V HA -0.219 3.911 4.120 0.017 0.000 0.246 279 V C 2.022 178.174 176.094 0.097 0.000 1.047 279 V CA 2.171 64.519 62.300 0.079 0.000 1.015 279 V CB -0.546 31.307 31.823 0.049 0.000 0.642 279 V HN 0.371 nan 8.190 nan 0.000 0.446 280 E N -1.208 119.058 120.200 0.110 0.000 2.265 280 E HA -0.230 4.130 4.350 0.017 0.000 0.196 280 E C 1.554 178.274 176.600 0.200 0.000 0.996 280 E CA 0.929 57.401 56.400 0.119 0.000 0.832 280 E CB -0.279 29.482 29.700 0.102 0.000 0.756 280 E HN 0.777 nan 8.360 nan 0.000 0.491 281 W N 0.689 121.990 121.300 0.002 0.000 3.400 281 W HA 0.288 4.979 4.660 0.052 0.000 0.347 281 W C 0.826 177.341 176.519 -0.006 0.000 1.218 281 W CA 0.481 57.825 57.345 -0.002 0.000 1.837 281 W CB -0.173 29.284 29.460 -0.006 0.000 1.067 281 W HN 0.118 nan 8.180 nan 0.000 0.701 282 G N 1.036 109.858 108.800 0.037 0.000 2.321 282 G HA2 -0.354 3.617 3.960 0.017 0.000 0.287 282 G HA3 -0.354 3.617 3.960 0.017 0.000 0.287 282 G C 0.797 175.632 174.900 -0.110 0.000 1.018 282 G CA 0.094 45.155 45.100 -0.064 0.000 0.855 282 G HN 0.607 nan 8.290 nan 0.000 0.507 283 C N -2.463 116.833 119.300 -0.007 0.000 4.331 283 C HA -0.001 4.469 4.460 0.017 0.000 0.293 283 C C 2.389 177.300 174.990 -0.131 0.000 1.436 283 C CA 1.473 60.495 59.018 0.006 0.000 1.993 283 C CB -1.752 25.978 27.740 -0.017 0.000 1.266 283 C HN 2.754 nan 8.230 nan 0.000 0.795 284 G N -1.262 107.261 108.800 -0.462 0.000 2.141 284 G HA2 -0.285 3.685 3.960 0.017 0.000 0.242 284 G HA3 -0.285 3.685 3.960 0.017 0.000 0.242 284 G C 0.110 174.482 174.900 -0.881 0.000 0.982 284 G CA 0.506 44.901 45.100 -1.174 0.000 0.662 284 G HN 0.744 nan 8.290 nan 0.000 0.527 285 M N -0.374 118.856 119.600 -0.616 0.000 2.625 285 M HA 0.466 4.956 4.480 0.017 0.000 0.396 285 M C 1.515 177.594 176.300 -0.369 0.000 1.174 285 M CA 0.531 55.555 55.300 -0.460 0.000 0.898 285 M CB 1.205 33.645 32.600 -0.266 0.000 1.450 285 M HN 0.405 nan 8.290 nan 0.000 0.522 286 A N -1.069 121.512 122.820 -0.397 0.000 2.337 286 A HA 0.167 4.498 4.320 0.017 0.000 0.227 286 A C 0.171 177.730 177.584 -0.043 0.000 1.259 286 A CA 0.052 51.992 52.037 -0.162 0.000 0.870 286 A CB -0.857 18.067 19.000 -0.127 0.000 0.927 286 A HN 0.727 nan 8.150 nan 0.000 0.497 287 H N -0.634 118.323 119.070 -0.188 0.000 2.741 287 H HA -0.156 4.378 4.556 -0.035 0.000 0.305 287 H C -0.180 175.130 175.328 -0.030 0.000 1.169 287 H CA 1.360 57.349 56.048 -0.098 0.000 1.144 287 H CB -1.574 28.152 29.762 -0.059 0.000 1.397 287 H HN 0.563 nan 8.280 nan 0.000 0.409 288 K N 1.364 121.789 120.400 0.041 0.000 2.231 288 K HA 0.169 4.499 4.320 0.017 0.000 0.255 288 K C 0.076 176.835 176.600 0.265 0.000 1.108 288 K CA -0.221 56.170 56.287 0.173 0.000 0.997 288 K CB 0.785 33.441 32.500 0.260 0.000 1.549 288 K HN 0.144 nan 8.250 nan 0.000 0.419 289 T N 2.961 117.623 114.554 0.180 0.000 2.928 289 T HA 0.143 4.503 4.350 0.017 0.000 0.305 289 T C 0.500 175.297 174.700 0.162 0.000 1.035 289 T CA 0.191 62.394 62.100 0.170 0.000 1.145 289 T CB 0.425 69.364 68.868 0.117 0.000 0.963 289 T HN 0.321 nan 8.240 nan 0.000 0.545 290 I N 3.638 124.299 120.570 0.152 0.000 2.389 290 I HA 0.411 4.592 4.170 0.017 0.000 0.288 290 I C 0.245 176.402 176.117 0.067 0.000 0.999 290 I CA -0.724 60.630 61.300 0.091 0.000 1.129 290 I CB 1.386 39.411 38.000 0.042 0.000 1.288 290 I HN 0.415 nan 8.210 nan 0.000 0.444 291 K N 3.958 124.393 120.400 0.058 0.000 2.350 291 K HA 0.891 5.221 4.320 0.017 0.000 0.241 291 K C -0.482 176.154 176.600 0.061 0.000 0.994 291 K CA -1.061 55.260 56.287 0.056 0.000 0.839 291 K CB 2.739 35.270 32.500 0.051 0.000 1.244 291 K HN 0.769 nan 8.250 nan 0.000 0.443 292 G N -0.021 108.826 108.800 0.078 0.000 2.596 292 G HA2 0.524 4.494 3.960 0.017 0.000 0.300 292 G HA3 0.524 4.494 3.960 0.017 0.000 0.300 292 G C -1.230 173.757 174.900 0.145 0.000 1.370 292 G CA -0.512 44.651 45.100 0.105 0.000 1.170 292 G HN 0.717 nan 8.290 nan 0.000 0.594 293 G N 0.338 109.259 108.800 0.201 0.000 2.718 293 G HA2 0.672 4.642 3.960 0.017 0.000 0.295 293 G HA3 0.672 4.642 3.960 0.017 0.000 0.295 293 G C -1.149 173.886 174.900 0.226 0.000 1.421 293 G CA -0.868 44.395 45.100 0.271 0.000 0.902 293 G HN 1.159 nan 8.290 nan 0.000 0.501 294 L N 1.819 123.112 121.223 0.117 0.000 2.456 294 L HA 0.461 4.811 4.340 0.017 0.000 0.272 294 L C 1.373 178.130 176.870 -0.188 0.000 1.189 294 L CA -0.912 53.890 54.840 -0.063 0.000 0.846 294 L CB 0.192 42.181 42.059 -0.118 0.000 1.111 294 L HN 0.844 nan 8.230 nan 0.000 0.475 295 C N 4.150 123.311 119.300 -0.231 0.000 2.665 295 C HA 0.372 4.843 4.460 0.017 0.000 0.416 295 C C -2.005 172.781 174.990 -0.340 0.000 1.305 295 C CA -1.319 57.501 59.018 -0.330 0.000 1.903 295 C CB -0.654 26.983 27.740 -0.171 0.000 2.704 295 C HN 0.752 nan 8.230 nan 0.000 0.629 296 P HA 0.533 nan 4.420 nan 0.000 0.274 296 P C 0.401 177.662 177.300 -0.065 0.000 1.237 296 P CA 0.634 63.623 63.100 -0.185 0.000 0.793 296 P CB 0.729 32.361 31.700 -0.113 0.000 0.977 297 G N -0.713 108.098 108.800 0.019 0.000 3.086 297 G HA2 0.717 4.687 3.960 0.017 0.000 0.282 297 G HA3 0.717 4.687 3.960 0.017 0.000 0.282 297 G C -0.520 174.520 174.900 0.234 0.000 1.343 297 G CA -0.623 44.530 45.100 0.088 0.000 0.895 297 G HN 0.793 nan 8.290 nan 0.000 0.557 298 G N -1.416 107.548 108.800 0.274 0.000 2.662 298 G HA2 -0.028 3.942 3.960 0.017 0.000 0.686 298 G HA3 -0.028 3.942 3.960 0.017 0.000 0.686 298 G C 0.684 175.668 174.900 0.140 0.000 1.271 298 G CA 0.562 45.880 45.100 0.363 0.000 0.816 298 G HN 0.922 nan 8.290 nan 0.000 0.608 299 R N 0.037 120.561 120.500 0.041 0.000 2.083 299 R HA -0.065 4.286 4.340 0.017 0.000 0.237 299 R C 2.736 179.048 176.300 0.021 0.000 1.137 299 R CA 2.308 58.424 56.100 0.027 0.000 0.951 299 R CB -0.341 29.974 30.300 0.026 0.000 0.851 299 R HN 0.703 nan 8.270 nan 0.000 0.434 300 L N 1.162 122.367 121.223 -0.030 0.000 2.012 300 L HA -0.175 4.175 4.340 0.017 0.000 0.210 300 L C 2.533 179.425 176.870 0.037 0.000 1.073 300 L CA 1.989 56.825 54.840 -0.007 0.000 0.748 300 L CB -0.641 41.393 42.059 -0.040 0.000 0.891 300 L HN 0.128 nan 8.230 nan 0.000 0.431 301 R N 0.165 120.700 120.500 0.059 0.000 2.083 301 R HA -0.131 4.220 4.340 0.017 0.000 0.237 301 R C 2.142 178.473 176.300 0.052 0.000 1.137 301 R CA 1.978 58.118 56.100 0.068 0.000 0.951 301 R CB -1.114 29.233 30.300 0.079 0.000 0.851 301 R HN 0.492 nan 8.270 nan 0.000 0.434 302 A N 0.571 123.421 122.820 0.050 0.000 1.902 302 A HA -0.173 4.157 4.320 0.017 0.000 0.217 302 A C 2.020 179.627 177.584 0.038 0.000 1.181 302 A CA 1.804 53.863 52.037 0.037 0.000 0.623 302 A CB -0.523 18.502 19.000 0.042 0.000 0.818 302 A HN 0.586 nan 8.150 nan 0.000 0.443 303 E N -0.725 119.505 120.200 0.050 0.000 2.072 303 E HA -0.148 4.212 4.350 0.017 0.000 0.191 303 E C 2.096 178.729 176.600 0.055 0.000 0.985 303 E CA 1.310 57.742 56.400 0.053 0.000 0.801 303 E CB -0.276 29.458 29.700 0.058 0.000 0.750 303 E HN 0.661 nan 8.360 nan 0.000 0.452 304 M N 0.539 120.176 119.600 0.062 0.000 2.117 304 M HA -0.152 4.338 4.480 0.017 0.000 0.262 304 M C 2.299 178.652 176.300 0.088 0.000 1.065 304 M CA 1.355 56.704 55.300 0.082 0.000 1.114 304 M CB -0.166 32.485 32.600 0.084 0.000 1.361 304 M HN 0.112 nan 8.290 nan 0.000 0.408 305 L N -0.803 120.456 121.223 0.059 0.000 2.056 305 L HA -0.175 4.175 4.340 0.017 0.000 0.207 305 L C 2.687 179.564 176.870 0.012 0.000 1.078 305 L CA 1.091 55.945 54.840 0.024 0.000 0.749 305 L CB -0.765 41.261 42.059 -0.055 0.000 0.901 305 L HN 0.340 nan 8.230 nan 0.000 0.433 306 R N 0.647 121.153 120.500 0.009 0.000 2.096 306 R HA -0.214 4.136 4.340 0.017 0.000 0.240 306 R C 1.767 178.064 176.300 -0.005 0.000 1.139 306 R CA 2.270 58.368 56.100 -0.003 0.000 0.952 306 R CB -0.273 30.029 30.300 0.004 0.000 0.854 306 R HN 0.317 nan 8.270 nan 0.000 0.436 307 D N 0.321 120.735 120.400 0.022 0.000 2.178 307 D HA -0.171 4.480 4.640 0.017 0.000 0.201 307 D C 1.974 178.338 176.300 0.106 0.000 0.980 307 D CA 1.299 55.308 54.000 0.015 0.000 0.842 307 D CB -0.173 40.703 40.800 0.127 0.000 0.948 307 D HN 0.383 nan 8.370 nan 0.000 0.472 308 M N 0.028 119.719 119.600 0.151 0.000 2.159 308 M HA -0.128 4.363 4.480 0.017 0.000 0.263 308 M C 2.199 178.587 176.300 0.147 0.000 1.063 308 M CA 0.859 56.280 55.300 0.202 0.000 1.110 308 M CB -0.024 32.703 32.600 0.211 0.000 1.374 308 M HN -0.087 nan 8.290 nan 0.000 0.411 309 V N -0.536 119.418 119.914 0.067 0.000 2.358 309 V HA -0.182 3.949 4.120 0.017 0.000 0.246 309 V C 2.293 178.389 176.094 0.003 0.000 1.047 309 V CA 1.327 63.652 62.300 0.042 0.000 1.035 309 V CB -0.517 31.310 31.823 0.006 0.000 0.658 309 V HN 0.261 nan 8.190 nan 0.000 0.452 310 V N -1.190 118.671 119.914 -0.089 0.000 2.490 310 V HA -0.225 3.905 4.120 0.017 0.000 0.250 310 V C 1.787 177.733 176.094 -0.246 0.000 1.061 310 V CA 1.687 63.853 62.300 -0.223 0.000 1.064 310 V CB -0.717 30.863 31.823 -0.406 0.000 0.670 310 V HN 0.613 nan 8.190 nan 0.000 0.461 311 Y N 0.087 120.416 120.300 0.048 0.000 2.583 311 Y HA 0.277 4.837 4.550 0.017 0.000 0.294 311 Y C 1.068 177.000 175.900 0.055 0.000 1.170 311 Y CA -1.019 57.109 58.100 0.047 0.000 1.265 311 Y CB -1.536 36.951 38.460 0.045 0.000 1.119 311 Y HN 0.429 nan 8.280 nan 0.000 0.522 312 N N -0.262 118.533 118.700 0.159 0.000 2.710 312 N HA -0.244 4.506 4.740 0.017 0.000 0.249 312 N C 0.812 176.412 175.510 0.150 0.000 1.059 312 N CA 0.195 53.328 53.050 0.138 0.000 0.720 312 N CB -0.310 38.248 38.487 0.117 0.000 0.983 312 N HN 0.175 nan 8.380 nan 0.000 0.544 313 R N -0.127 120.477 120.500 0.173 0.000 2.193 313 R HA 0.226 4.577 4.340 0.017 0.000 0.213 313 R C 0.592 177.005 176.300 0.189 0.000 1.055 313 R CA 0.524 56.724 56.100 0.166 0.000 0.995 313 R CB 0.221 30.633 30.300 0.188 0.000 0.893 313 R HN 0.308 nan 8.270 nan 0.000 0.459 314 V N 0.938 120.980 119.914 0.213 0.000 2.891 314 V HA 0.217 4.347 4.120 0.017 0.000 0.304 314 V C -1.910 174.345 176.094 0.269 0.000 1.171 314 V CA -1.087 61.378 62.300 0.274 0.000 0.943 314 V CB 2.584 34.603 31.823 0.326 0.000 1.037 314 V HN -0.024 nan 8.190 nan 0.000 0.427 315 D N 5.389 126.021 120.400 0.387 0.000 2.428 315 D HA 0.318 4.968 4.640 0.017 0.000 0.221 315 D C 0.997 177.520 176.300 0.373 0.000 1.123 315 D CA -0.144 54.061 54.000 0.341 0.000 0.869 315 D CB 1.234 42.271 40.800 0.395 0.000 1.032 315 D HN 0.574 nan 8.370 nan 0.000 0.506 316 L N 2.529 123.882 121.223 0.216 0.000 2.465 316 L HA -0.104 4.246 4.340 0.017 0.000 0.224 316 L C 2.366 179.311 176.870 0.125 0.000 1.145 316 L CA 0.547 55.487 54.840 0.166 0.000 0.834 316 L CB -0.381 41.712 42.059 0.057 0.000 0.944 316 L HN 0.356 nan 8.230 nan 0.000 0.451 317 S N -0.375 115.370 115.700 0.075 0.000 2.419 317 S HA -0.154 4.326 4.470 0.017 0.000 0.235 317 S C 1.800 176.384 174.600 -0.026 0.000 1.019 317 S CA 0.693 58.897 58.200 0.006 0.000 0.982 317 S CB -0.222 62.961 63.200 -0.028 0.000 0.789 317 S HN 0.304 nan 8.310 nan 0.000 0.490 318 K N 1.279 121.654 120.400 -0.043 0.000 2.515 318 K HA 0.217 4.547 4.320 0.017 0.000 0.196 318 K C 1.607 178.233 176.600 0.042 0.000 1.038 318 K CA 0.381 56.589 56.287 -0.131 0.000 0.967 318 K CB -0.563 31.675 32.500 -0.437 0.000 0.780 318 K HN 0.502 nan 8.250 nan 0.000 0.483 319 L N 0.299 121.592 121.223 0.117 0.000 2.416 319 L HA 0.039 4.390 4.340 0.017 0.000 0.216 319 L C 0.437 177.342 176.870 0.059 0.000 1.098 319 L CA 0.078 54.986 54.840 0.114 0.000 0.840 319 L CB 0.268 42.389 42.059 0.103 0.000 0.981 319 L HN -0.240 nan 8.230 nan 0.000 0.462 320 V N 0.622 120.552 119.914 0.027 0.000 2.339 320 V HA 0.058 4.188 4.120 0.017 0.000 0.261 320 V C 1.311 177.400 176.094 -0.009 0.000 1.058 320 V CA 0.296 62.604 62.300 0.013 0.000 0.897 320 V CB 0.575 32.391 31.823 -0.011 0.000 1.052 320 V HN 0.354 nan 8.190 nan 0.000 0.480 321 T N 0.456 115.033 114.554 0.039 0.000 3.040 321 T HA 0.132 4.492 4.350 0.017 0.000 0.252 321 T C 0.502 175.085 174.700 -0.195 0.000 1.064 321 T CA 0.421 62.505 62.100 -0.027 0.000 1.110 321 T CB 0.008 68.929 68.868 0.089 0.000 0.921 321 T HN 0.597 nan 8.240 nan 0.000 0.480 322 H N -0.082 118.929 119.070 -0.098 0.000 2.529 322 H HA 0.749 5.315 4.556 0.017 0.000 0.348 322 H C -1.278 173.904 175.328 -0.244 0.000 1.079 322 H CA -0.748 55.180 56.048 -0.201 0.000 1.198 322 H CB 2.054 31.746 29.762 -0.117 0.000 1.521 322 H HN 0.029 nan 8.280 nan 0.000 0.514 323 V N 4.322 124.034 119.914 -0.337 0.000 2.577 323 V HA 0.338 4.468 4.120 0.017 0.000 0.303 323 V C -1.111 174.702 176.094 -0.469 0.000 1.042 323 V CA -0.787 61.342 62.300 -0.285 0.000 0.872 323 V CB 0.823 32.534 31.823 -0.187 0.000 0.998 323 V HN 0.677 nan 8.190 nan 0.000 0.423 324 Y N 2.352 122.538 120.300 -0.190 0.000 2.587 324 Y HA 0.715 5.275 4.550 0.017 0.000 0.337 324 Y C -0.105 175.619 175.900 -0.293 0.000 1.065 324 Y CA -0.867 57.094 58.100 -0.231 0.000 1.126 324 Y CB 1.914 40.213 38.460 -0.269 0.000 1.279 324 Y HN 0.627 nan 8.280 nan 0.000 0.489 325 H N -0.126 118.988 119.070 0.073 0.000 2.658 325 H HA 0.624 5.190 4.556 0.017 0.000 0.337 325 H C -0.336 175.133 175.328 0.236 0.000 1.009 325 H CA -0.508 55.598 56.048 0.097 0.000 1.231 325 H CB 1.671 31.460 29.762 0.045 0.000 1.508 325 H HN 0.893 nan 8.280 nan 0.000 0.517 326 G N 1.701 110.634 108.800 0.221 0.000 3.055 326 G HA2 -0.193 3.777 3.960 0.017 0.000 0.685 326 G HA3 -0.193 3.777 3.960 0.017 0.000 0.685 326 G C 0.117 175.106 174.900 0.148 0.000 1.212 326 G CA -0.722 44.492 45.100 0.190 0.000 0.822 326 G HN 0.620 nan 8.290 nan 0.000 0.610 327 F N 0.975 120.942 119.950 0.028 0.000 2.115 327 F HA -0.214 4.323 4.527 0.017 0.000 0.300 327 F C 2.827 178.662 175.800 0.058 0.000 1.092 327 F CA 2.154 60.185 58.000 0.052 0.000 1.245 327 F CB 0.247 39.262 39.000 0.024 0.000 0.995 327 F HN 0.704 nan 8.300 nan 0.000 0.481 328 D N -1.343 119.119 120.400 0.104 0.000 2.354 328 D HA -0.236 4.415 4.640 0.017 0.000 0.216 328 D C 1.315 177.517 176.300 -0.164 0.000 0.970 328 D CA 1.345 55.292 54.000 -0.087 0.000 0.905 328 D CB -0.934 39.701 40.800 -0.275 0.000 0.903 328 D HN 0.428 nan 8.370 nan 0.000 0.508 329 H N -0.171 118.886 119.070 -0.021 0.000 2.551 329 H HA 0.250 4.816 4.556 0.017 0.000 0.271 329 H C 2.151 177.242 175.328 -0.396 0.000 0.984 329 H CA -0.202 55.718 56.048 -0.213 0.000 1.164 329 H CB 0.563 30.204 29.762 -0.201 0.000 1.437 329 H HN 0.245 nan 8.280 nan 0.000 0.550 330 I N 0.792 121.208 120.570 -0.256 0.000 2.163 330 I HA -0.287 3.893 4.170 0.017 0.000 0.243 330 I C 2.638 178.259 176.117 -0.826 0.000 1.085 330 I CA 1.525 62.462 61.300 -0.605 0.000 1.347 330 I CB -0.106 37.456 38.000 -0.730 0.000 1.044 330 I HN 0.262 nan 8.210 nan 0.000 0.408 331 E N 1.348 120.981 120.200 -0.945 0.000 2.058 331 E HA -0.319 4.041 4.350 0.017 0.000 0.194 331 E C 2.112 178.491 176.600 -0.368 0.000 0.997 331 E CA 1.776 57.649 56.400 -0.877 0.000 0.801 331 E CB -0.114 29.273 29.700 -0.521 0.000 0.746 331 E HN 0.508 nan 8.360 nan 0.000 0.450 332 E N -0.016 119.999 120.200 -0.308 0.000 2.077 332 E HA -0.224 4.137 4.350 0.017 0.000 0.193 332 E C 1.943 178.345 176.600 -0.329 0.000 0.989 332 E CA 1.206 57.455 56.400 -0.251 0.000 0.800 332 E CB -0.235 29.325 29.700 -0.234 0.000 0.746 332 E HN 0.354 nan 8.360 nan 0.000 0.452 333 A N 0.992 123.518 122.820 -0.490 0.000 1.898 333 A HA -0.127 4.203 4.320 0.017 0.000 0.216 333 A C 2.142 179.609 177.584 -0.195 0.000 1.181 333 A CA 1.239 53.048 52.037 -0.380 0.000 0.620 333 A CB -0.635 18.133 19.000 -0.386 0.000 0.819 333 A HN 0.401 nan 8.150 nan 0.000 0.442 334 L N -0.001 121.097 121.223 -0.207 0.000 2.017 334 L HA -0.075 4.275 4.340 0.017 0.000 0.208 334 L C 2.212 179.091 176.870 0.014 0.000 1.073 334 L CA 1.668 56.483 54.840 -0.040 0.000 0.745 334 L CB -0.607 41.469 42.059 0.028 0.000 0.894 334 L HN 0.401 nan 8.230 nan 0.000 0.432 335 L N -1.212 120.004 121.223 -0.012 0.000 2.265 335 L HA -0.212 4.138 4.340 0.017 0.000 0.215 335 L C 2.444 179.291 176.870 -0.038 0.000 1.117 335 L CA 0.583 55.425 54.840 0.004 0.000 0.782 335 L CB -0.602 41.457 42.059 0.000 0.000 0.914 335 L HN 0.339 nan 8.230 nan 0.000 0.441 336 L N -0.570 120.613 121.223 -0.067 0.000 2.056 336 L HA -0.177 4.173 4.340 0.017 0.000 0.207 336 L C 2.421 179.246 176.870 -0.075 0.000 1.078 336 L CA 1.698 56.486 54.840 -0.087 0.000 0.749 336 L CB -0.315 41.669 42.059 -0.127 0.000 0.901 336 L HN 0.196 nan 8.230 nan 0.000 0.433 337 M N -0.949 118.624 119.600 -0.046 0.000 2.460 337 M HA -0.152 4.338 4.480 0.017 0.000 0.263 337 M C 2.057 178.338 176.300 -0.032 0.000 1.071 337 M CA 1.168 56.453 55.300 -0.026 0.000 1.096 337 M CB -0.943 31.665 32.600 0.013 0.000 1.408 337 M HN 0.322 nan 8.290 nan 0.000 0.463 338 K N 0.695 121.071 120.400 -0.041 0.000 2.063 338 K HA -0.097 4.233 4.320 0.017 0.000 0.204 338 K C 1.092 177.623 176.600 -0.116 0.000 1.039 338 K CA 1.376 57.602 56.287 -0.101 0.000 0.957 338 K CB 0.179 32.578 32.500 -0.169 0.000 0.764 338 K HN 0.080 nan 8.250 nan 0.000 0.447 339 D N 1.015 121.358 120.400 -0.095 0.000 2.219 339 D HA -0.061 4.589 4.640 0.017 0.000 0.205 339 D C -0.469 175.797 176.300 -0.056 0.000 0.970 339 D CA 0.858 54.812 54.000 -0.077 0.000 0.851 339 D CB 0.058 40.823 40.800 -0.059 0.000 0.943 339 D HN 0.172 nan 8.370 nan 0.000 0.488 340 K N 0.572 120.940 120.400 -0.054 0.000 3.619 340 K HA -0.124 4.206 4.320 0.017 0.000 0.275 340 K C -2.425 174.160 176.600 -0.025 0.000 0.993 340 K CA -0.010 56.253 56.287 -0.040 0.000 0.787 340 K CB -1.402 31.080 32.500 -0.030 0.000 1.431 340 K HN 0.326 nan 8.250 nan 0.000 0.451 341 P HA -0.105 nan 4.420 nan 0.000 0.270 341 P C 0.519 177.831 177.300 0.020 0.000 1.223 341 P CA 0.048 63.148 63.100 0.001 0.000 0.785 341 P CB 0.680 32.385 31.700 0.009 0.000 0.923 342 K N 1.135 121.553 120.400 0.030 0.000 2.280 342 K HA -0.131 4.199 4.320 0.017 0.000 0.202 342 K C 0.722 177.354 176.600 0.054 0.000 1.047 342 K CA 1.527 57.836 56.287 0.036 0.000 0.942 342 K CB -0.438 32.081 32.500 0.030 0.000 0.739 342 K HN 0.374 nan 8.250 nan 0.000 0.457 343 D N 0.951 121.400 120.400 0.080 0.000 2.325 343 D HA 0.006 4.656 4.640 0.017 0.000 0.225 343 D C 0.172 176.587 176.300 0.192 0.000 1.096 343 D CA -0.335 53.729 54.000 0.106 0.000 0.844 343 D CB -0.020 40.836 40.800 0.093 0.000 0.925 343 D HN 0.192 nan 8.370 nan 0.000 0.513 344 L N 0.161 121.472 121.223 0.147 0.000 2.325 344 L HA 0.422 4.772 4.340 0.017 0.000 0.279 344 L C 0.153 177.074 176.870 0.085 0.000 1.054 344 L CA -0.397 54.517 54.840 0.124 0.000 0.804 344 L CB 1.424 43.453 42.059 -0.051 0.000 1.200 344 L HN -0.110 nan 8.230 nan 0.000 0.436 345 I N 0.912 121.541 120.570 0.099 0.000 3.694 345 I HA 0.275 4.455 4.170 0.017 0.000 0.259 345 I C -0.162 175.991 176.117 0.061 0.000 1.070 345 I CA -0.435 60.911 61.300 0.076 0.000 1.833 345 I CB 0.311 38.363 38.000 0.086 0.000 1.648 345 I HN 0.378 nan 8.210 nan 0.000 0.431 346 K N 1.642 122.087 120.400 0.076 0.000 2.464 346 K HA 0.721 5.051 4.320 0.017 0.000 0.253 346 K C -1.337 175.312 176.600 0.082 0.000 0.933 346 K CA -0.451 55.869 56.287 0.055 0.000 0.801 346 K CB 2.618 35.140 32.500 0.038 0.000 1.271 346 K HN 0.212 nan 8.250 nan 0.000 0.430 347 A N 1.900 124.761 122.820 0.069 0.000 2.330 347 A HA 0.702 5.033 4.320 0.017 0.000 0.327 347 A C -0.812 176.824 177.584 0.085 0.000 1.155 347 A CA -0.655 51.456 52.037 0.124 0.000 0.803 347 A CB 1.057 20.154 19.000 0.162 0.000 1.208 347 A HN 0.314 nan 8.150 nan 0.000 0.477 348 V N 2.690 122.650 119.914 0.077 0.000 2.540 348 V HA 0.434 4.564 4.120 0.017 0.000 0.302 348 V C -0.494 175.611 176.094 0.018 0.000 1.035 348 V CA -0.519 61.791 62.300 0.017 0.000 0.873 348 V CB 1.877 33.681 31.823 -0.031 0.000 0.992 348 V HN 0.652 nan 8.190 nan 0.000 0.428 349 V N 6.187 126.082 119.914 -0.033 0.000 2.347 349 V HA 0.459 4.590 4.120 0.017 0.000 0.280 349 V C -0.053 175.950 176.094 -0.153 0.000 1.021 349 V CA -0.342 61.917 62.300 -0.068 0.000 0.847 349 V CB 1.432 33.184 31.823 -0.119 0.000 0.990 349 V HN 0.653 nan 8.190 nan 0.000 0.444 350 I N 6.198 126.625 120.570 -0.238 0.000 2.297 350 I HA 0.231 4.411 4.170 0.017 0.000 0.291 350 I C 0.020 176.039 176.117 -0.164 0.000 1.033 350 I CA -0.384 60.770 61.300 -0.242 0.000 1.253 350 I CB 0.963 38.733 38.000 -0.383 0.000 1.396 350 I HN 0.340 nan 8.210 nan 0.000 0.476 351 L N 0.000 121.117 121.223 -0.177 0.000 2.949 351 L HA 0.000 4.350 4.340 0.017 0.000 0.249 351 L CA 0.000 54.728 54.840 -0.186 0.000 0.813 351 L CB 0.000 41.829 42.059 -0.384 0.000 0.961 351 L HN 0.000 nan 8.230 nan 0.000 0.502