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 3h24_1_B DATA FIRST_RESID 2 DATA SEQUENCE KWDYDLRCGE YTLNLNEKTL IMGILNVXXX XXXDGGSYNE VDAAVRHAKE DATA SEQUENCE MRDEGAHIID IGGESXXXXX XXVSVEEEIK RVVPMIQAVS KEVKLPISID DATA SEQUENCE TYKAEVAKQA IEAGAHIIND IWGAKAEPKI AEVAAHYDVP IILMHNRDNM DATA SEQUENCE NYRNLMADMI ADLYDSIKIA KDAGVRDENI ILDPGIGFAK TPEQNLEAMR DATA SEQUENCE NLEQLNVLGY PVLLGTSRKS FIGHVLDLPV EERLEGTGAT VCLGIEKGCE DATA SEQUENCE FVRVHDVKEM SRMAKMMDAM IGK 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.433 176.600 -0.279 0.000 0.988 2 K CA 0.000 56.166 56.287 -0.202 0.000 0.838 2 K CB 0.000 32.340 32.500 -0.267 0.000 1.064 3 W N 4.692 125.943 121.300 -0.082 0.000 2.266 3 W HA 0.117 4.777 4.660 -0.000 0.000 0.317 3 W C 0.848 177.329 176.519 -0.064 0.000 1.310 3 W CA 0.171 57.448 57.345 -0.114 0.000 1.207 3 W CB 0.735 30.025 29.460 -0.284 0.000 1.199 3 W HN 0.221 nan 8.180 nan 0.000 0.544 4 D N 2.277 122.866 120.400 0.315 0.000 2.358 4 D HA 0.002 4.642 4.640 -0.000 0.000 0.224 4 D C -0.409 176.081 176.300 0.317 0.000 1.123 4 D CA -0.100 54.046 54.000 0.245 0.000 0.833 4 D CB -0.654 40.257 40.800 0.185 0.000 0.946 4 D HN 0.422 nan 8.370 nan 0.000 0.505 5 Y N -2.206 118.192 120.300 0.164 0.000 2.689 5 Y HA 0.660 5.210 4.550 -0.000 0.000 0.333 5 Y C -1.446 174.488 175.900 0.057 0.000 1.190 5 Y CA -1.432 56.723 58.100 0.093 0.000 1.063 5 Y CB 0.911 39.418 38.460 0.079 0.000 1.294 5 Y HN -0.340 nan 8.280 nan 0.000 0.466 6 D N 1.310 121.774 120.400 0.107 0.000 2.340 6 D HA 0.311 4.951 4.640 -0.000 0.000 0.240 6 D C -1.165 175.203 176.300 0.114 0.000 1.001 6 D CA -0.475 53.525 54.000 -0.000 0.000 0.888 6 D CB 2.703 43.528 40.800 0.042 0.000 1.310 6 D HN 0.628 nan 8.370 nan 0.000 0.474 7 L N 2.290 123.536 121.223 0.038 0.000 2.268 7 L HA 0.216 4.556 4.340 -0.000 0.000 0.289 7 L C -0.219 176.710 176.870 0.097 0.000 1.064 7 L CA -0.350 54.554 54.840 0.107 0.000 0.824 7 L CB 0.074 42.184 42.059 0.085 0.000 1.202 7 L HN 0.099 nan 8.230 nan 0.000 0.433 8 R N 3.773 124.339 120.500 0.110 0.000 2.265 8 R HA 0.281 4.621 4.340 -0.000 0.000 0.314 8 R C -0.628 175.730 176.300 0.096 0.000 1.053 8 R CA -0.330 55.824 56.100 0.090 0.000 0.931 8 R CB 0.697 31.045 30.300 0.080 0.000 1.024 8 R HN 0.570 nan 8.270 nan 0.000 0.457 9 C N 2.194 121.555 119.300 0.101 0.000 3.498 9 C HA 0.423 4.883 4.460 -0.000 0.000 0.218 9 C C 1.203 176.293 174.990 0.167 0.000 1.284 9 C CA -0.409 58.695 59.018 0.142 0.000 1.343 9 C CB -0.085 27.727 27.740 0.120 0.000 1.825 9 C HN 1.088 nan 8.230 nan 0.000 0.518 10 G N 3.218 112.110 108.800 0.154 0.000 2.565 10 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.295 10 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.295 10 G C 1.165 176.052 174.900 -0.021 0.000 1.165 10 G CA 0.930 46.106 45.100 0.126 0.000 0.977 10 G HN 0.717 nan 8.290 nan 0.000 0.546 11 E N 0.189 120.283 120.200 -0.177 0.000 2.152 11 E HA -0.011 4.339 4.350 -0.000 0.000 0.192 11 E C 0.617 176.949 176.600 -0.447 0.000 0.983 11 E CA 1.057 57.231 56.400 -0.376 0.000 0.818 11 E CB -0.110 29.273 29.700 -0.528 0.000 0.758 11 E HN 0.638 nan 8.360 nan 0.000 0.467 12 Y N 1.815 122.064 120.300 -0.086 0.000 2.299 12 Y HA 0.314 4.864 4.550 -0.000 0.000 0.326 12 Y C 0.300 176.170 175.900 -0.050 0.000 1.164 12 Y CA -0.644 57.403 58.100 -0.089 0.000 1.234 12 Y CB 1.478 39.841 38.460 -0.161 0.000 1.219 12 Y HN -0.230 nan 8.280 nan 0.000 0.497 13 T N 4.284 118.911 114.554 0.123 0.000 2.797 13 T HA 0.565 4.915 4.350 -0.000 0.000 0.279 13 T C -0.587 174.146 174.700 0.056 0.000 0.991 13 T CA -0.783 61.359 62.100 0.070 0.000 0.979 13 T CB 0.796 69.689 68.868 0.042 0.000 0.943 13 T HN 0.420 nan 8.240 nan 0.000 0.444 14 L N 3.493 124.737 121.223 0.035 0.000 2.316 14 L HA 0.419 4.759 4.340 -0.000 0.000 0.280 14 L C 0.488 177.320 176.870 -0.062 0.000 1.006 14 L CA -0.784 54.054 54.840 -0.004 0.000 0.836 14 L CB 1.092 43.176 42.059 0.042 0.000 1.221 14 L HN 0.649 nan 8.230 nan 0.000 0.418 15 N N 3.348 121.991 118.700 -0.095 0.000 2.497 15 N HA 0.156 4.896 4.740 -0.000 0.000 0.268 15 N C 0.471 175.866 175.510 -0.190 0.000 1.171 15 N CA -0.173 52.806 53.050 -0.120 0.000 0.948 15 N CB 1.319 39.751 38.487 -0.092 0.000 1.069 15 N HN 0.617 nan 8.380 nan 0.000 0.460 16 L N 2.812 123.912 121.223 -0.206 0.000 2.585 16 L HA 0.151 4.490 4.340 -0.000 0.000 0.226 16 L C 1.368 178.207 176.870 -0.051 0.000 1.113 16 L CA 0.063 54.749 54.840 -0.257 0.000 0.876 16 L CB -0.005 41.751 42.059 -0.506 0.000 1.072 16 L HN 0.548 nan 8.230 nan 0.000 0.468 17 N N 0.105 118.793 118.700 -0.019 0.000 2.368 17 N HA -0.066 4.674 4.740 -0.000 0.000 0.178 17 N C 1.515 177.005 175.510 -0.034 0.000 1.076 17 N CA 0.572 53.632 53.050 0.017 0.000 0.889 17 N CB 0.428 38.932 38.487 0.028 0.000 1.040 17 N HN 0.511 nan 8.380 nan 0.000 0.463 18 E N 1.668 121.829 120.200 -0.066 0.000 2.158 18 E HA -0.067 4.283 4.350 -0.000 0.000 0.191 18 E C 0.371 176.925 176.600 -0.076 0.000 0.982 18 E CA 0.779 57.140 56.400 -0.065 0.000 0.823 18 E CB 0.090 29.751 29.700 -0.065 0.000 0.766 18 E HN 0.223 nan 8.360 nan 0.000 0.468 19 K N -0.210 120.121 120.400 -0.115 0.000 2.597 19 K HA 0.243 4.563 4.320 -0.000 0.000 0.282 19 K C -1.230 175.285 176.600 -0.140 0.000 0.975 19 K CA -0.766 55.459 56.287 -0.103 0.000 0.867 19 K CB 1.183 33.629 32.500 -0.091 0.000 1.465 19 K HN -0.206 nan 8.250 nan 0.000 0.417 20 T N 2.281 116.781 114.554 -0.090 0.000 2.902 20 T HA 0.132 4.482 4.350 -0.000 0.000 0.301 20 T C 0.284 174.928 174.700 -0.092 0.000 1.012 20 T CA -0.083 61.955 62.100 -0.104 0.000 1.151 20 T CB -0.092 68.758 68.868 -0.031 0.000 0.946 20 T HN 0.277 nan 8.240 nan 0.000 0.542 21 L N 4.325 125.441 121.223 -0.177 0.000 2.292 21 L HA 0.399 4.739 4.340 -0.000 0.000 0.284 21 L C 0.073 177.072 176.870 0.215 0.000 1.065 21 L CA -0.916 53.910 54.840 -0.023 0.000 0.806 21 L CB 0.667 42.619 42.059 -0.178 0.000 1.175 21 L HN 0.414 nan 8.230 nan 0.000 0.431 22 I N 4.438 125.235 120.570 0.377 0.000 2.321 22 I HA 0.293 4.463 4.170 -0.000 0.000 0.291 22 I C 0.077 176.275 176.117 0.134 0.000 0.998 22 I CA -0.267 61.142 61.300 0.181 0.000 1.227 22 I CB 1.304 39.334 38.000 0.050 0.000 1.368 22 I HN 0.699 nan 8.210 nan 0.000 0.466 23 M N 5.874 125.537 119.600 0.105 0.000 2.180 23 M HA 0.627 5.107 4.480 -0.000 0.000 0.350 23 M C -0.100 176.183 176.300 -0.029 0.000 1.125 23 M CA -0.286 55.033 55.300 0.032 0.000 1.031 23 M CB 1.375 33.986 32.600 0.019 0.000 1.623 23 M HN 0.663 nan 8.290 nan 0.000 0.451 24 G N 5.775 114.533 108.800 -0.070 0.000 2.343 24 G HA2 0.575 4.535 3.960 -0.000 0.000 0.319 24 G HA3 0.575 4.535 3.960 -0.000 0.000 0.319 24 G C -0.715 174.111 174.900 -0.124 0.000 1.126 24 G CA -0.791 44.246 45.100 -0.105 0.000 0.889 24 G HN 0.841 nan 8.290 nan 0.000 0.457 25 I N 2.326 122.811 120.570 -0.142 0.000 2.322 25 I HA 0.104 4.274 4.170 -0.000 0.000 0.292 25 I C 0.015 176.112 176.117 -0.033 0.000 1.060 25 I CA -0.551 60.664 61.300 -0.141 0.000 1.309 25 I CB 1.286 39.082 38.000 -0.341 0.000 1.415 25 I HN 0.195 nan 8.210 nan 0.000 0.492 26 L N 7.414 128.624 121.223 -0.021 0.000 2.410 26 L HA 0.148 4.488 4.340 -0.000 0.000 0.273 26 L C 0.396 177.371 176.870 0.176 0.000 1.144 26 L CA 0.216 55.097 54.840 0.068 0.000 0.863 26 L CB 0.090 42.157 42.059 0.013 0.000 1.140 26 L HN 0.461 nan 8.230 nan 0.000 0.463 27 N N 2.845 121.742 118.700 0.328 0.000 2.386 27 N HA 0.014 4.754 4.740 -0.000 0.000 0.273 27 N C -0.242 175.317 175.510 0.081 0.000 1.331 27 N CA 0.224 53.358 53.050 0.140 0.000 0.891 27 N CB 0.369 38.841 38.487 -0.026 0.000 1.139 27 N HN 0.458 nan 8.380 nan 0.000 0.487 36 G N 0.783 109.586 108.800 0.004 0.000 3.038 36 G HA2 0.332 4.292 3.960 -0.000 0.000 0.241 36 G HA3 0.332 4.292 3.960 -0.000 0.000 0.241 36 G C 0.897 175.801 174.900 0.007 0.000 0.968 36 G CA 0.685 45.786 45.100 0.002 0.000 0.949 36 G HN 1.794 nan 8.290 nan 0.000 0.394 37 G N 0.664 109.469 108.800 0.009 0.000 2.541 37 G HA2 0.163 4.123 3.960 -0.000 0.000 0.201 37 G HA3 0.163 4.123 3.960 -0.000 0.000 0.201 37 G C 1.200 176.122 174.900 0.036 0.000 1.026 37 G CA 0.839 45.951 45.100 0.020 0.000 0.687 37 G HN 2.542 nan 8.290 nan 0.000 0.492 38 S N 0.428 116.149 115.700 0.035 0.000 2.553 38 S HA 0.113 4.583 4.470 -0.000 0.000 0.293 38 S C 0.950 175.593 174.600 0.072 0.000 1.296 38 S CA 0.776 59.011 58.200 0.059 0.000 1.046 38 S CB 0.654 63.878 63.200 0.039 0.000 0.810 38 S HN 1.208 nan 8.310 nan 0.000 0.505 39 Y N 3.232 123.535 120.300 0.004 0.000 2.224 39 Y HA -0.177 4.373 4.550 -0.000 0.000 0.289 39 Y C 1.922 177.826 175.900 0.007 0.000 1.146 39 Y CA 2.071 60.174 58.100 0.005 0.000 1.182 39 Y CB -0.571 37.892 38.460 0.005 0.000 0.983 39 Y HN 0.738 nan 8.280 nan 0.000 0.524 40 N N 0.427 119.058 118.700 -0.115 0.000 2.058 40 N HA -0.193 4.547 4.740 -0.000 0.000 0.191 40 N C 1.756 177.161 175.510 -0.174 0.000 1.037 40 N CA 1.672 54.610 53.050 -0.186 0.000 0.848 40 N CB -0.459 38.002 38.487 -0.043 0.000 1.021 40 N HN 0.525 nan 8.380 nan 0.000 0.422 41 E N 0.805 120.949 120.200 -0.095 0.000 2.033 41 E HA -0.133 4.217 4.350 -0.000 0.000 0.199 41 E C 2.151 178.695 176.600 -0.093 0.000 1.011 41 E CA 1.179 57.537 56.400 -0.069 0.000 0.815 41 E CB -0.049 29.631 29.700 -0.033 0.000 0.755 41 E HN 0.107 nan 8.360 nan 0.000 0.451 42 V N 1.204 121.054 119.914 -0.107 0.000 2.323 42 V HA -0.206 3.914 4.120 -0.000 0.000 0.244 42 V C 2.088 178.095 176.094 -0.146 0.000 1.041 42 V CA 1.827 64.073 62.300 -0.088 0.000 1.025 42 V CB -0.529 31.271 31.823 -0.039 0.000 0.656 42 V HN 0.205 nan 8.190 nan 0.000 0.451 43 D N 0.751 120.956 120.400 -0.325 0.000 2.157 43 D HA -0.237 4.402 4.640 -0.000 0.000 0.191 43 D C 2.077 178.264 176.300 -0.188 0.000 1.004 43 D CA 1.982 55.755 54.000 -0.379 0.000 0.854 43 D CB -0.156 40.145 40.800 -0.831 0.000 0.936 43 D HN 0.396 nan 8.370 nan 0.000 0.446 44 A N -0.123 122.601 122.820 -0.160 0.000 1.968 44 A HA 0.163 4.483 4.320 -0.000 0.000 0.217 44 A C 2.264 179.838 177.584 -0.016 0.000 1.169 44 A CA 1.907 53.894 52.037 -0.084 0.000 0.638 44 A CB -0.680 18.271 19.000 -0.081 0.000 0.812 44 A HN 0.312 nan 8.150 nan 0.000 0.446 45 A N -0.439 122.370 122.820 -0.017 0.000 1.854 45 A HA 0.066 4.386 4.320 -0.000 0.000 0.214 45 A C 2.189 179.790 177.584 0.030 0.000 1.192 45 A CA 1.534 53.591 52.037 0.032 0.000 0.611 45 A CB -1.013 17.992 19.000 0.008 0.000 0.832 45 A HN 0.328 nan 8.150 nan 0.000 0.442 46 V N 0.574 120.485 119.914 -0.005 0.000 2.231 46 V HA -0.362 3.758 4.120 -0.000 0.000 0.250 46 V C 2.673 178.773 176.094 0.011 0.000 1.058 46 V CA 2.485 64.782 62.300 -0.004 0.000 1.022 46 V CB -0.928 30.889 31.823 -0.010 0.000 0.640 46 V HN 0.536 nan 8.190 nan 0.000 0.445 47 R N -1.020 119.488 120.500 0.014 0.000 2.119 47 R HA -0.246 4.094 4.340 -0.000 0.000 0.246 47 R C 2.342 178.691 176.300 0.081 0.000 1.146 47 R CA 2.178 58.297 56.100 0.033 0.000 0.962 47 R CB -0.724 29.587 30.300 0.019 0.000 0.863 47 R HN 0.724 nan 8.270 nan 0.000 0.442 48 H N -0.088 118.966 119.070 -0.027 0.000 2.363 48 H HA 0.007 4.563 4.556 -0.000 0.000 0.301 48 H C 1.997 177.312 175.328 -0.022 0.000 1.074 48 H CA 0.977 57.012 56.048 -0.021 0.000 1.354 48 H CB 0.188 29.939 29.762 -0.018 0.000 1.397 48 H HN 0.262 nan 8.280 nan 0.000 0.516 49 A N 1.305 124.068 122.820 -0.094 0.000 1.908 49 A HA -0.205 4.115 4.320 -0.000 0.000 0.218 49 A C 2.326 179.850 177.584 -0.099 0.000 1.181 49 A CA 1.824 53.774 52.037 -0.146 0.000 0.627 49 A CB -0.411 18.539 19.000 -0.082 0.000 0.818 49 A HN 0.394 nan 8.150 nan 0.000 0.445 50 K N -0.668 119.706 120.400 -0.042 0.000 2.097 50 K HA -0.155 4.165 4.320 -0.000 0.000 0.206 50 K C 2.135 178.717 176.600 -0.030 0.000 1.049 50 K CA 1.517 57.788 56.287 -0.027 0.000 0.933 50 K CB -0.073 32.425 32.500 -0.003 0.000 0.717 50 K HN 0.750 nan 8.250 nan 0.000 0.442 51 E N 0.497 120.688 120.200 -0.015 0.000 2.107 51 E HA -0.151 4.199 4.350 -0.000 0.000 0.191 51 E C 1.868 178.444 176.600 -0.039 0.000 0.982 51 E CA 0.868 57.269 56.400 0.002 0.000 0.809 51 E CB 0.078 29.819 29.700 0.069 0.000 0.756 51 E HN 0.238 nan 8.360 nan 0.000 0.459 52 M N 0.409 119.946 119.600 -0.105 0.000 2.200 52 M HA -0.070 4.410 4.480 -0.000 0.000 0.265 52 M C 2.583 178.809 176.300 -0.122 0.000 1.066 52 M CA 0.935 56.157 55.300 -0.130 0.000 1.127 52 M CB -0.225 32.240 32.600 -0.225 0.000 1.379 52 M HN 0.044 nan 8.290 nan 0.000 0.420 53 R N 1.204 121.634 120.500 -0.116 0.000 2.083 53 R HA -0.189 4.151 4.340 -0.000 0.000 0.237 53 R C 1.049 177.297 176.300 -0.087 0.000 1.137 53 R CA 2.043 58.078 56.100 -0.108 0.000 0.951 53 R CB -0.641 29.608 30.300 -0.084 0.000 0.851 53 R HN 0.306 nan 8.270 nan 0.000 0.434 54 D N 0.670 121.034 120.400 -0.060 0.000 2.309 54 D HA -0.112 4.528 4.640 -0.000 0.000 0.212 54 D C 0.988 177.260 176.300 -0.047 0.000 0.968 54 D CA 1.005 54.979 54.000 -0.043 0.000 0.882 54 D CB 0.010 40.796 40.800 -0.023 0.000 0.918 54 D HN 0.540 nan 8.370 nan 0.000 0.503 55 E N -1.008 119.156 120.200 -0.061 0.000 2.481 55 E HA 0.309 4.659 4.350 -0.000 0.000 0.198 55 E C 0.959 177.510 176.600 -0.081 0.000 1.027 55 E CA 0.177 56.546 56.400 -0.052 0.000 0.900 55 E CB 0.984 30.664 29.700 -0.033 0.000 0.993 55 E HN 0.198 nan 8.360 nan 0.000 0.482 56 G N 1.186 109.906 108.800 -0.134 0.000 2.155 56 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.130 56 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.130 56 G C 0.184 174.829 174.900 -0.425 0.000 1.027 56 G CA -0.265 44.706 45.100 -0.214 0.000 0.705 56 G HN 0.348 nan 8.290 nan 0.000 0.496 57 A N -0.329 122.292 122.820 -0.332 0.000 2.388 57 A HA 0.710 5.030 4.320 -0.000 0.000 0.257 57 A C 0.665 177.988 177.584 -0.435 0.000 1.095 57 A CA 0.658 52.493 52.037 -0.337 0.000 0.791 57 A CB 0.309 19.196 19.000 -0.188 0.000 1.029 57 A HN 0.567 nan 8.150 nan 0.000 0.489 58 H N 0.605 119.648 119.070 -0.045 0.000 2.750 58 H HA 0.425 4.981 4.556 -0.000 0.000 0.263 58 H C -0.556 174.720 175.328 -0.087 0.000 0.964 58 H CA 0.312 56.325 56.048 -0.058 0.000 1.205 58 H CB 0.450 30.198 29.762 -0.023 0.000 1.454 58 H HN 0.512 nan 8.280 nan 0.000 0.503 59 I N 1.419 121.991 120.570 0.003 0.000 2.656 59 I HA 0.193 4.363 4.170 -0.000 0.000 0.292 59 I C -1.204 174.869 176.117 -0.072 0.000 1.144 59 I CA -0.864 60.411 61.300 -0.042 0.000 1.038 59 I CB 3.087 41.088 38.000 0.001 0.000 1.244 59 I HN -0.044 nan 8.210 nan 0.000 0.420 60 I N 3.532 124.051 120.570 -0.085 0.000 2.321 60 I HA 0.292 4.462 4.170 -0.000 0.000 0.291 60 I C -0.446 175.635 176.117 -0.061 0.000 0.998 60 I CA -0.205 61.043 61.300 -0.087 0.000 1.227 60 I CB 1.066 39.010 38.000 -0.093 0.000 1.368 60 I HN 0.564 nan 8.210 nan 0.000 0.466 61 D N 7.227 127.587 120.400 -0.067 0.000 2.193 61 D HA 0.597 5.237 4.640 -0.000 0.000 0.244 61 D C -0.780 175.496 176.300 -0.041 0.000 1.064 61 D CA -0.228 53.740 54.000 -0.053 0.000 0.845 61 D CB 1.168 41.932 40.800 -0.061 0.000 1.148 61 D HN 0.356 nan 8.370 nan 0.000 0.464 62 I N 3.173 123.726 120.570 -0.029 0.000 2.478 62 I HA 0.539 4.709 4.170 -0.000 0.000 0.287 62 I C 0.199 176.309 176.117 -0.012 0.000 1.042 62 I CA -0.851 60.439 61.300 -0.017 0.000 1.067 62 I CB 2.146 40.134 38.000 -0.020 0.000 1.233 62 I HN 0.426 nan 8.210 nan 0.000 0.431 63 G N 2.668 111.469 108.800 0.003 0.000 2.524 63 G HA2 0.526 4.486 3.960 -0.000 0.000 0.310 63 G HA3 0.526 4.486 3.960 -0.000 0.000 0.310 63 G C 0.400 175.309 174.900 0.014 0.000 1.279 63 G CA -0.414 44.691 45.100 0.009 0.000 0.974 63 G HN 0.718 nan 8.290 nan 0.000 0.484 64 G N -0.722 108.080 108.800 0.003 0.000 2.510 64 G HA2 0.416 4.376 3.960 -0.000 0.000 0.212 64 G HA3 0.416 4.376 3.960 -0.000 0.000 0.212 64 G C 0.633 175.547 174.900 0.023 0.000 1.151 64 G CA 1.136 46.238 45.100 0.003 0.000 0.817 64 G HN 0.992 nan 8.290 nan 0.000 0.534 65 E N 0.180 120.407 120.200 0.044 0.000 2.200 65 E HA 0.731 5.081 4.350 -0.000 0.000 0.283 65 E C 0.261 176.921 176.600 0.101 0.000 1.015 65 E CA 0.016 56.465 56.400 0.082 0.000 0.819 65 E CB 0.526 30.306 29.700 0.134 0.000 1.081 65 E HN 0.631 nan 8.360 nan 0.000 0.397 75 S N 3.297 118.998 115.700 0.002 0.000 2.626 75 S HA 0.406 4.876 4.470 -0.000 0.000 0.257 75 S C 1.339 175.928 174.600 -0.019 0.000 1.288 75 S CA 0.248 58.446 58.200 -0.005 0.000 0.980 75 S CB 1.401 64.598 63.200 -0.005 0.000 0.975 75 S HN 0.934 nan 8.310 nan 0.000 0.577 76 V N 0.794 120.692 119.914 -0.026 0.000 2.231 76 V HA -0.169 3.951 4.120 -0.000 0.000 0.248 76 V C 2.798 178.871 176.094 -0.036 0.000 1.054 76 V CA 2.495 64.770 62.300 -0.042 0.000 1.015 76 V CB -1.517 30.283 31.823 -0.038 0.000 0.638 76 V HN 0.913 nan 8.190 nan 0.000 0.444 77 E N -0.228 119.958 120.200 -0.024 0.000 2.204 77 E HA -0.179 4.171 4.350 -0.000 0.000 0.195 77 E C 2.100 178.689 176.600 -0.018 0.000 0.990 77 E CA 1.044 57.431 56.400 -0.021 0.000 0.821 77 E CB -0.185 29.507 29.700 -0.015 0.000 0.750 77 E HN 0.668 nan 8.360 nan 0.000 0.477 78 E N 0.037 120.227 120.200 -0.016 0.000 2.046 78 E HA -0.149 4.201 4.350 -0.000 0.000 0.190 78 E C 1.856 178.445 176.600 -0.017 0.000 0.982 78 E CA 1.158 57.551 56.400 -0.012 0.000 0.800 78 E CB -0.058 29.638 29.700 -0.007 0.000 0.756 78 E HN 0.298 nan 8.360 nan 0.000 0.449 79 E N 0.053 120.237 120.200 -0.025 0.000 2.058 79 E HA -0.243 4.107 4.350 -0.000 0.000 0.194 79 E C 1.891 178.470 176.600 -0.035 0.000 0.997 79 E CA 1.359 57.739 56.400 -0.033 0.000 0.801 79 E CB -0.108 29.560 29.700 -0.054 0.000 0.746 79 E HN 0.171 nan 8.360 nan 0.000 0.450 80 I N 1.211 121.759 120.570 -0.038 0.000 2.091 80 I HA -0.326 3.844 4.170 -0.000 0.000 0.239 80 I C 2.433 178.534 176.117 -0.027 0.000 1.061 80 I CA 1.634 62.913 61.300 -0.036 0.000 1.317 80 I CB -0.231 37.748 38.000 -0.034 0.000 1.031 80 I HN 0.013 nan 8.210 nan 0.000 0.401 81 K N -0.414 119.974 120.400 -0.020 0.000 2.218 81 K HA -0.206 4.114 4.320 -0.000 0.000 0.205 81 K C 2.295 178.889 176.600 -0.011 0.000 1.046 81 K CA 1.212 57.491 56.287 -0.013 0.000 0.933 81 K CB -0.082 32.412 32.500 -0.009 0.000 0.728 81 K HN 0.219 nan 8.250 nan 0.000 0.454 82 R N -0.167 120.325 120.500 -0.014 0.000 2.146 82 R HA 0.037 4.377 4.340 -0.000 0.000 0.206 82 R C 2.034 178.326 176.300 -0.014 0.000 1.049 82 R CA 0.502 56.596 56.100 -0.011 0.000 1.029 82 R CB 0.159 30.454 30.300 -0.008 0.000 0.949 82 R HN 0.056 nan 8.270 nan 0.000 0.471 83 V N 0.427 120.328 119.914 -0.021 0.000 2.599 83 V HA -0.081 4.039 4.120 -0.000 0.000 0.245 83 V C 2.090 178.168 176.094 -0.027 0.000 1.046 83 V CA 0.960 63.246 62.300 -0.024 0.000 1.065 83 V CB 0.355 32.158 31.823 -0.032 0.000 0.703 83 V HN 0.071 nan 8.190 nan 0.000 0.464 84 V N 1.106 121.002 119.914 -0.030 0.000 2.343 84 V HA -0.105 4.015 4.120 -0.000 0.000 0.247 84 V C 0.014 176.094 176.094 -0.023 0.000 1.051 84 V CA 2.650 64.931 62.300 -0.033 0.000 1.036 84 V CB -1.531 30.271 31.823 -0.034 0.000 0.654 84 V HN 0.512 nan 8.190 nan 0.000 0.451 85 P HA -0.166 nan 4.420 nan 0.000 0.218 85 P C 1.884 179.180 177.300 -0.006 0.000 1.148 85 P CA 1.621 64.717 63.100 -0.006 0.000 0.822 85 P CB -0.096 31.605 31.700 0.001 0.000 0.784 86 M N -1.810 117.784 119.600 -0.011 0.000 2.132 86 M HA -0.094 4.386 4.480 -0.000 0.000 0.263 86 M C 2.135 178.428 176.300 -0.013 0.000 1.065 86 M CA 1.662 56.956 55.300 -0.011 0.000 1.122 86 M CB -0.905 31.688 32.600 -0.012 0.000 1.365 86 M HN -0.077 nan 8.290 nan 0.000 0.411 87 I N 0.550 121.107 120.570 -0.022 0.000 2.118 87 I HA -0.370 3.800 4.170 -0.000 0.000 0.241 87 I C 2.559 178.664 176.117 -0.020 0.000 1.070 87 I CA 1.706 62.989 61.300 -0.029 0.000 1.327 87 I CB -0.708 37.261 38.000 -0.053 0.000 1.034 87 I HN 0.412 nan 8.210 nan 0.000 0.405 88 Q N 0.749 120.538 119.800 -0.018 0.000 2.014 88 Q HA -0.250 4.090 4.340 -0.000 0.000 0.207 88 Q C 2.465 178.470 176.000 0.008 0.000 0.993 88 Q CA 2.097 57.896 55.803 -0.007 0.000 0.850 88 Q CB -0.443 28.292 28.738 -0.005 0.000 0.916 88 Q HN 0.618 nan 8.270 nan 0.000 0.417 89 A N 0.365 123.191 122.820 0.009 0.000 1.898 89 A HA -0.118 4.202 4.320 -0.000 0.000 0.216 89 A C 2.367 179.962 177.584 0.018 0.000 1.181 89 A CA 1.393 53.440 52.037 0.017 0.000 0.620 89 A CB -0.606 18.403 19.000 0.016 0.000 0.819 89 A HN 0.214 nan 8.150 nan 0.000 0.442 90 V N -0.781 119.140 119.914 0.011 0.000 2.323 90 V HA -0.193 3.927 4.120 -0.000 0.000 0.244 90 V C 2.671 178.785 176.094 0.034 0.000 1.041 90 V CA 2.014 64.321 62.300 0.011 0.000 1.025 90 V CB -0.967 30.854 31.823 -0.003 0.000 0.656 90 V HN 0.614 nan 8.190 nan 0.000 0.451 91 S N -0.270 115.459 115.700 0.047 0.000 2.401 91 S HA -0.387 4.083 4.470 -0.000 0.000 0.236 91 S C 2.174 176.833 174.600 0.097 0.000 1.058 91 S CA 2.652 60.908 58.200 0.092 0.000 1.151 91 S CB -0.371 62.861 63.200 0.054 0.000 1.049 91 S HN 0.610 nan 8.310 nan 0.000 0.432 92 K N 0.109 120.546 120.400 0.062 0.000 2.155 92 K HA -0.037 4.283 4.320 -0.000 0.000 0.203 92 K C 1.721 178.353 176.600 0.055 0.000 1.052 92 K CA 1.467 57.788 56.287 0.057 0.000 0.948 92 K CB -0.055 32.469 32.500 0.040 0.000 0.728 92 K HN 0.489 nan 8.250 nan 0.000 0.448 93 E N -0.405 119.822 120.200 0.046 0.000 2.431 93 E HA 0.063 4.413 4.350 -0.000 0.000 0.200 93 E C -0.598 176.022 176.600 0.034 0.000 0.995 93 E CA -0.060 56.363 56.400 0.038 0.000 0.915 93 E CB 1.344 31.063 29.700 0.031 0.000 0.930 93 E HN -0.063 nan 8.360 nan 0.000 0.496 94 V N 2.960 122.894 119.914 0.033 0.000 2.376 94 V HA 0.155 4.275 4.120 -0.000 0.000 0.287 94 V C -0.334 175.776 176.094 0.027 0.000 1.015 94 V CA -0.913 61.395 62.300 0.013 0.000 0.834 94 V CB 1.497 33.307 31.823 -0.021 0.000 1.001 94 V HN 0.015 nan 8.190 nan 0.000 0.428 95 K N 6.451 126.878 120.400 0.045 0.000 2.167 95 K HA 0.539 4.859 4.320 -0.000 0.000 0.275 95 K C -0.873 175.662 176.600 -0.108 0.000 1.103 95 K CA 0.165 56.520 56.287 0.113 0.000 0.963 95 K CB 0.338 32.942 32.500 0.173 0.000 1.243 95 K HN 0.517 nan 8.250 nan 0.000 0.407 96 L N 3.524 124.474 121.223 -0.455 0.000 2.643 96 L HA 0.223 4.563 4.340 -0.000 0.000 0.257 96 L C -2.598 173.721 176.870 -0.919 0.000 0.922 96 L CA -1.795 52.619 54.840 -0.710 0.000 0.909 96 L CB 3.162 45.040 42.059 -0.302 0.000 1.424 96 L HN 0.252 nan 8.230 nan 0.000 0.422 97 P HA 0.205 nan 4.420 nan 0.000 0.269 97 P C -0.912 176.306 177.300 -0.136 0.000 1.209 97 P CA 0.141 62.840 63.100 -0.669 0.000 0.776 97 P CB 0.947 32.391 31.700 -0.427 0.000 0.876 98 I N 1.324 122.049 120.570 0.259 0.000 2.562 98 I HA 0.303 4.473 4.170 -0.000 0.000 0.301 98 I C 0.575 176.756 176.117 0.107 0.000 1.003 98 I CA -0.691 60.690 61.300 0.135 0.000 1.127 98 I CB 2.021 40.091 38.000 0.116 0.000 1.304 98 I HN 0.374 nan 8.210 nan 0.000 0.446 99 S N 5.150 120.860 115.700 0.017 0.000 2.521 99 S HA 0.574 5.044 4.470 -0.000 0.000 0.295 99 S C -0.823 173.760 174.600 -0.028 0.000 1.098 99 S CA -0.743 57.452 58.200 -0.009 0.000 0.999 99 S CB 2.116 65.291 63.200 -0.042 0.000 1.034 99 S HN 0.452 nan 8.310 nan 0.000 0.483 100 I N 2.336 122.885 120.570 -0.036 0.000 2.371 100 I HA 0.384 4.554 4.170 -0.000 0.000 0.290 100 I C -0.266 175.830 176.117 -0.035 0.000 1.028 100 I CA -0.455 60.821 61.300 -0.040 0.000 1.345 100 I CB 0.842 38.810 38.000 -0.052 0.000 1.407 100 I HN 0.827 nan 8.210 nan 0.000 0.501 101 D N 5.914 126.297 120.400 -0.028 0.000 2.558 101 D HA 0.163 4.803 4.640 -0.000 0.000 0.221 101 D C -0.301 175.994 176.300 -0.009 0.000 1.143 101 D CA 0.172 54.163 54.000 -0.014 0.000 1.010 101 D CB -0.070 40.728 40.800 -0.003 0.000 1.068 101 D HN 0.604 nan 8.370 nan 0.000 0.511 102 T N 1.090 115.632 114.554 -0.019 0.000 2.883 102 T HA 0.403 4.753 4.350 -0.000 0.000 0.284 102 T C 0.166 174.888 174.700 0.036 0.000 1.041 102 T CA -0.603 61.458 62.100 -0.065 0.000 1.007 102 T CB 0.659 69.449 68.868 -0.130 0.000 1.220 102 T HN 0.273 nan 8.240 nan 0.000 0.552 103 Y N -0.850 119.481 120.300 0.052 0.000 2.563 103 Y HA 0.581 5.131 4.550 -0.000 0.000 0.250 103 Y C 0.334 176.259 175.900 0.042 0.000 1.126 103 Y CA -0.802 57.342 58.100 0.074 0.000 1.231 103 Y CB -0.029 38.544 38.460 0.189 0.000 1.288 103 Y HN 0.169 nan 8.280 nan 0.000 0.537 104 K N 1.312 121.590 120.400 -0.204 0.000 2.201 104 K HA 0.589 4.909 4.320 -0.000 0.000 0.278 104 K C 0.858 177.424 176.600 -0.057 0.000 1.027 104 K CA 0.183 56.381 56.287 -0.149 0.000 0.909 104 K CB 1.835 34.162 32.500 -0.288 0.000 1.062 104 K HN 0.254 nan 8.250 nan 0.000 0.465 105 A N 2.816 125.628 122.820 -0.014 0.000 1.851 105 A HA -0.236 4.084 4.320 -0.000 0.000 0.216 105 A C 2.081 179.658 177.584 -0.011 0.000 1.195 105 A CA 1.894 53.931 52.037 0.000 0.000 0.622 105 A CB -0.401 18.602 19.000 0.005 0.000 0.831 105 A HN 0.857 nan 8.150 nan 0.000 0.444 106 E N -0.321 119.863 120.200 -0.026 0.000 2.106 106 E HA -0.096 4.254 4.350 -0.000 0.000 0.192 106 E C 1.827 178.403 176.600 -0.041 0.000 0.984 106 E CA 1.291 57.675 56.400 -0.026 0.000 0.806 106 E CB -0.317 29.366 29.700 -0.029 0.000 0.750 106 E HN 0.293 nan 8.360 nan 0.000 0.458 107 V N 0.714 120.590 119.914 -0.064 0.000 2.343 107 V HA -0.265 3.855 4.120 -0.000 0.000 0.247 107 V C 2.339 178.392 176.094 -0.069 0.000 1.051 107 V CA 1.813 64.067 62.300 -0.078 0.000 1.036 107 V CB -1.031 30.722 31.823 -0.118 0.000 0.654 107 V HN 0.415 nan 8.190 nan 0.000 0.451 108 A N 0.171 122.958 122.820 -0.055 0.000 1.873 108 A HA -0.233 4.087 4.320 -0.000 0.000 0.215 108 A C 2.331 179.882 177.584 -0.055 0.000 1.186 108 A CA 2.076 54.087 52.037 -0.044 0.000 0.616 108 A CB -0.492 18.502 19.000 -0.011 0.000 0.823 108 A HN 0.536 nan 8.150 nan 0.000 0.442 109 K N -0.573 119.816 120.400 -0.017 0.000 2.020 109 K HA -0.236 4.084 4.320 -0.000 0.000 0.212 109 K C 2.222 178.752 176.600 -0.117 0.000 1.050 109 K CA 1.867 58.143 56.287 -0.017 0.000 0.929 109 K CB -0.199 32.347 32.500 0.076 0.000 0.714 109 K HN 0.461 nan 8.250 nan 0.000 0.443 110 Q N -0.162 119.592 119.800 -0.078 0.000 2.084 110 Q HA -0.135 4.205 4.340 -0.000 0.000 0.202 110 Q C 2.198 178.130 176.000 -0.114 0.000 0.978 110 Q CA 1.581 57.334 55.803 -0.083 0.000 0.844 110 Q CB -0.323 28.380 28.738 -0.058 0.000 0.898 110 Q HN 0.482 nan 8.270 nan 0.000 0.426 111 A N 0.874 123.626 122.820 -0.114 0.000 1.930 111 A HA -0.110 4.210 4.320 -0.000 0.000 0.217 111 A C 2.135 179.620 177.584 -0.165 0.000 1.175 111 A CA 0.902 52.869 52.037 -0.116 0.000 0.627 111 A CB -0.524 18.419 19.000 -0.095 0.000 0.815 111 A HN 0.287 nan 8.150 nan 0.000 0.443 112 I N -0.590 119.842 120.570 -0.229 0.000 2.353 112 I HA -0.156 4.014 4.170 -0.000 0.000 0.248 112 I C 2.299 178.211 176.117 -0.343 0.000 1.119 112 I CA 0.941 62.043 61.300 -0.330 0.000 1.417 112 I CB -0.355 37.340 38.000 -0.507 0.000 1.078 112 I HN 0.320 nan 8.210 nan 0.000 0.421 113 E N 1.131 121.142 120.200 -0.315 0.000 2.153 113 E HA -0.173 4.177 4.350 -0.000 0.000 0.194 113 E C 2.251 178.771 176.600 -0.134 0.000 0.988 113 E CA 1.330 57.608 56.400 -0.203 0.000 0.811 113 E CB -0.077 29.543 29.700 -0.133 0.000 0.746 113 E HN 0.478 nan 8.360 nan 0.000 0.466 114 A N -0.058 122.685 122.820 -0.129 0.000 2.119 114 A HA 0.130 4.450 4.320 -0.000 0.000 0.217 114 A C 1.820 179.340 177.584 -0.106 0.000 1.153 114 A CA 1.559 53.539 52.037 -0.095 0.000 0.692 114 A CB 0.049 19.001 19.000 -0.081 0.000 0.799 114 A HN 0.352 nan 8.150 nan 0.000 0.458 115 G N -2.921 105.780 108.800 -0.166 0.000 2.425 115 G HA2 0.271 4.231 3.960 -0.000 0.000 0.177 115 G HA3 0.271 4.231 3.960 -0.000 0.000 0.177 115 G C 0.354 175.004 174.900 -0.418 0.000 0.999 115 G CA 0.037 45.003 45.100 -0.224 0.000 0.723 115 G HN 1.298 nan 8.290 nan 0.000 0.491 116 A N -0.150 122.483 122.820 -0.312 0.000 2.386 116 A HA 0.657 4.977 4.320 -0.000 0.000 0.248 116 A C 0.736 178.099 177.584 -0.368 0.000 1.082 116 A CA 0.971 52.837 52.037 -0.284 0.000 0.789 116 A CB 0.232 19.148 19.000 -0.141 0.000 1.025 116 A HN 0.535 nan 8.150 nan 0.000 0.490 117 H N 0.394 119.463 119.070 -0.002 0.000 2.729 117 H HA 0.411 4.967 4.556 -0.000 0.000 0.263 117 H C -0.345 174.990 175.328 0.012 0.000 0.961 117 H CA 0.393 56.457 56.048 0.026 0.000 1.217 117 H CB 0.373 30.184 29.762 0.082 0.000 1.447 117 H HN 0.490 nan 8.280 nan 0.000 0.496 118 I N 1.155 121.776 120.570 0.085 0.000 2.619 118 I HA 0.272 4.442 4.170 -0.000 0.000 0.292 118 I C -0.977 175.135 176.117 -0.009 0.000 1.100 118 I CA -0.825 60.492 61.300 0.028 0.000 1.043 118 I CB 3.140 41.138 38.000 -0.005 0.000 1.239 118 I HN -0.064 nan 8.210 nan 0.000 0.420 119 I N 4.154 124.715 120.570 -0.014 0.000 2.353 119 I HA 0.265 4.435 4.170 -0.000 0.000 0.293 119 I C -0.270 175.823 176.117 -0.040 0.000 0.992 119 I CA -0.327 60.961 61.300 -0.019 0.000 1.268 119 I CB 1.317 39.319 38.000 0.003 0.000 1.387 119 I HN 0.502 nan 8.210 nan 0.000 0.478 120 N N 4.744 123.420 118.700 -0.040 0.000 2.626 120 N HA 0.170 4.910 4.740 -0.000 0.000 0.242 120 N C -1.342 174.150 175.510 -0.030 0.000 1.005 120 N CA -0.430 52.587 53.050 -0.055 0.000 0.905 120 N CB 0.686 39.130 38.487 -0.072 0.000 1.128 120 N HN 0.410 nan 8.380 nan 0.000 0.512 121 D N 3.102 123.483 120.400 -0.031 0.000 2.392 121 D HA 0.149 4.789 4.640 -0.000 0.000 0.228 121 D C 1.288 177.549 176.300 -0.064 0.000 1.074 121 D CA -0.607 53.403 54.000 0.018 0.000 0.838 121 D CB 0.784 41.616 40.800 0.054 0.000 1.067 121 D HN 0.628 nan 8.370 nan 0.000 0.511 122 I N -0.087 120.419 120.570 -0.107 0.000 3.444 122 I HA 0.234 4.404 4.170 -0.000 0.000 0.287 122 I C 0.313 176.077 176.117 -0.589 0.000 1.302 122 I CA -0.033 61.007 61.300 -0.435 0.000 1.368 122 I CB -0.104 37.535 38.000 -0.602 0.000 1.048 122 I HN 0.223 nan 8.210 nan 0.000 0.487 123 W N 1.548 122.726 121.300 -0.202 0.000 2.499 123 W HA 0.475 5.135 4.660 -0.000 0.000 0.362 123 W C 1.525 177.964 176.519 -0.134 0.000 0.945 123 W CA -0.064 57.154 57.345 -0.212 0.000 1.721 123 W CB 0.783 30.083 29.460 -0.266 0.000 1.156 123 W HN 0.194 nan 8.180 nan 0.000 0.547 124 G N 1.777 110.600 108.800 0.039 0.000 2.395 124 G HA2 -0.070 3.890 3.960 -0.000 0.000 0.300 124 G HA3 -0.070 3.890 3.960 -0.000 0.000 0.300 124 G C 1.007 175.933 174.900 0.044 0.000 0.998 124 G CA 0.492 45.597 45.100 0.009 0.000 1.046 124 G HN 1.244 nan 8.290 nan 0.000 0.513 125 A N -2.172 120.693 122.820 0.075 0.000 3.021 125 A HA -0.254 4.066 4.320 -0.000 0.000 0.257 125 A C 1.735 179.351 177.584 0.053 0.000 1.277 125 A CA 2.512 54.586 52.037 0.061 0.000 1.012 125 A CB -1.800 17.219 19.000 0.032 0.000 1.147 125 A HN 0.876 nan 8.150 nan 0.000 0.861 126 K N -0.825 119.620 120.400 0.074 0.000 2.099 126 K HA 0.339 4.659 4.320 -0.000 0.000 0.203 126 K C 2.505 179.078 176.600 -0.045 0.000 1.047 126 K CA 0.955 57.260 56.287 0.030 0.000 0.963 126 K CB -0.239 32.302 32.500 0.068 0.000 0.759 126 K HN 0.769 nan 8.250 nan 0.000 0.451 127 A N 1.550 124.325 122.820 -0.075 0.000 1.873 127 A HA -0.171 4.149 4.320 -0.000 0.000 0.218 127 A C 0.852 178.403 177.584 -0.055 0.000 1.193 127 A CA 1.555 53.464 52.037 -0.214 0.000 0.629 127 A CB -0.084 18.743 19.000 -0.288 0.000 0.826 127 A HN 0.264 nan 8.150 nan 0.000 0.447 128 E N -1.386 118.836 120.200 0.036 0.000 3.352 128 E HA 0.153 4.503 4.350 -0.000 0.000 0.254 128 E C -2.198 174.422 176.600 0.033 0.000 1.229 128 E CA -1.603 54.822 56.400 0.042 0.000 0.949 128 E CB 1.257 31.007 29.700 0.083 0.000 1.373 128 E HN 0.263 nan 8.360 nan 0.000 0.392 129 P HA -0.271 nan 4.420 nan 0.000 0.218 129 P C 1.047 178.357 177.300 0.017 0.000 1.154 129 P CA 1.371 64.480 63.100 0.015 0.000 0.872 129 P CB 0.218 31.921 31.700 0.005 0.000 0.790 130 K N -0.574 119.832 120.400 0.011 0.000 2.173 130 K HA -0.177 4.143 4.320 -0.000 0.000 0.207 130 K C 2.192 178.802 176.600 0.017 0.000 1.046 130 K CA 1.083 57.374 56.287 0.007 0.000 0.929 130 K CB -0.849 31.650 32.500 -0.001 0.000 0.720 130 K HN 0.222 nan 8.250 nan 0.000 0.453 131 I N 0.924 121.512 120.570 0.029 0.000 2.399 131 I HA -0.319 3.851 4.170 -0.000 0.000 0.254 131 I C 2.191 178.335 176.117 0.045 0.000 1.146 131 I CA 1.029 62.353 61.300 0.041 0.000 1.412 131 I CB -0.107 37.924 38.000 0.052 0.000 1.076 131 I HN 0.174 nan 8.210 nan 0.000 0.432 132 A N 0.032 122.872 122.820 0.034 0.000 1.929 132 A HA -0.204 4.116 4.320 -0.000 0.000 0.216 132 A C 2.067 179.672 177.584 0.035 0.000 1.176 132 A CA 1.367 53.423 52.037 0.031 0.000 0.628 132 A CB -0.486 18.526 19.000 0.020 0.000 0.816 132 A HN 0.496 nan 8.150 nan 0.000 0.444 133 E N -0.251 119.965 120.200 0.026 0.000 2.153 133 E HA -0.124 4.226 4.350 -0.000 0.000 0.194 133 E C 1.881 178.503 176.600 0.036 0.000 0.988 133 E CA 1.181 57.593 56.400 0.020 0.000 0.811 133 E CB -0.224 29.473 29.700 -0.005 0.000 0.746 133 E HN 0.420 nan 8.360 nan 0.000 0.466 134 V N 1.161 121.110 119.914 0.058 0.000 2.307 134 V HA -0.284 3.836 4.120 -0.000 0.000 0.245 134 V C 2.292 178.511 176.094 0.209 0.000 1.045 134 V CA 1.856 64.238 62.300 0.138 0.000 1.024 134 V CB -0.747 31.176 31.823 0.166 0.000 0.651 134 V HN 0.342 nan 8.190 nan 0.000 0.449 135 A N 0.219 123.123 122.820 0.140 0.000 1.858 135 A HA -0.148 4.172 4.320 -0.000 0.000 0.216 135 A C 2.441 180.085 177.584 0.101 0.000 1.190 135 A CA 2.287 54.398 52.037 0.124 0.000 0.617 135 A CB -1.012 18.029 19.000 0.067 0.000 0.827 135 A HN 0.582 nan 8.150 nan 0.000 0.443 136 A N -1.275 121.582 122.820 0.062 0.000 1.978 136 A HA -0.201 4.119 4.320 -0.000 0.000 0.220 136 A C 2.002 179.589 177.584 0.005 0.000 1.170 136 A CA 2.199 54.255 52.037 0.031 0.000 0.636 136 A CB -0.860 18.153 19.000 0.022 0.000 0.810 136 A HN 0.804 nan 8.150 nan 0.000 0.448 137 H N -2.278 116.724 119.070 -0.113 0.000 2.357 137 H HA -0.115 4.441 4.556 -0.000 0.000 0.301 137 H C 1.434 176.537 175.328 -0.374 0.000 1.082 137 H CA 2.168 58.046 56.048 -0.282 0.000 1.342 137 H CB -0.129 29.376 29.762 -0.428 0.000 1.389 137 H HN 0.562 nan 8.280 nan 0.000 0.511 138 Y N -0.607 119.734 120.300 0.068 0.000 2.510 138 Y HA 0.105 4.655 4.550 -0.000 0.000 0.273 138 Y C 0.725 176.622 175.900 -0.005 0.000 1.119 138 Y CA 0.704 58.812 58.100 0.015 0.000 1.286 138 Y CB 0.357 38.853 38.460 0.060 0.000 1.061 138 Y HN 0.255 nan 8.280 nan 0.000 0.542 139 D N -0.158 120.305 120.400 0.105 0.000 2.873 139 D HA -0.139 4.501 4.640 -0.000 0.000 0.228 139 D C -0.876 175.475 176.300 0.085 0.000 1.122 139 D CA 0.688 54.724 54.000 0.060 0.000 0.758 139 D CB -1.191 39.622 40.800 0.022 0.000 1.094 139 D HN 0.123 nan 8.370 nan 0.000 0.434 140 V N -3.352 116.627 119.914 0.109 0.000 2.732 140 V HA 0.927 5.047 4.120 -0.000 0.000 0.310 140 V C -2.257 173.876 176.094 0.065 0.000 1.053 140 V CA -1.933 60.426 62.300 0.098 0.000 0.957 140 V CB 1.746 33.633 31.823 0.108 0.000 1.018 140 V HN -0.051 nan 8.190 nan 0.000 0.452 141 P HA 0.445 nan 4.420 nan 0.000 0.272 141 P C -0.665 176.630 177.300 -0.008 0.000 1.223 141 P CA 0.015 63.127 63.100 0.021 0.000 0.784 141 P CB 0.665 32.373 31.700 0.014 0.000 0.923 142 I N 1.807 122.356 120.570 -0.034 0.000 2.608 142 I HA 0.460 4.630 4.170 -0.000 0.000 0.295 142 I C -1.125 174.937 176.117 -0.092 0.000 1.049 142 I CA -1.221 60.050 61.300 -0.049 0.000 1.063 142 I CB 1.392 39.375 38.000 -0.028 0.000 1.248 142 I HN 0.139 nan 8.210 nan 0.000 0.424 143 I N 7.369 127.876 120.570 -0.104 0.000 2.359 143 I HA 0.334 4.504 4.170 -0.000 0.000 0.294 143 I C -0.880 175.175 176.117 -0.104 0.000 0.987 143 I CA -0.447 60.773 61.300 -0.132 0.000 1.225 143 I CB 1.433 39.335 38.000 -0.163 0.000 1.366 143 I HN 0.362 nan 8.210 nan 0.000 0.466 144 L N 7.068 128.225 121.223 -0.110 0.000 2.316 144 L HA 0.555 4.895 4.340 -0.000 0.000 0.280 144 L C -0.297 176.514 176.870 -0.099 0.000 1.006 144 L CA -0.305 54.479 54.840 -0.094 0.000 0.836 144 L CB 1.326 43.328 42.059 -0.095 0.000 1.221 144 L HN 0.610 nan 8.230 nan 0.000 0.418 145 M N 3.080 122.603 119.600 -0.129 0.000 2.367 145 M HA 0.303 4.783 4.480 -0.000 0.000 0.339 145 M C -0.018 176.203 176.300 -0.132 0.000 1.177 145 M CA -0.552 54.658 55.300 -0.151 0.000 1.068 145 M CB 1.405 33.839 32.600 -0.276 0.000 1.602 145 M HN 0.610 nan 8.290 nan 0.000 0.457 146 H N 4.346 123.329 119.070 -0.146 0.000 2.975 146 H HA 0.136 4.692 4.556 -0.000 0.000 0.303 146 H C -1.441 173.782 175.328 -0.175 0.000 1.023 146 H CA 0.625 56.610 56.048 -0.105 0.000 1.473 146 H CB 0.461 30.192 29.762 -0.051 0.000 1.498 146 H HN 0.637 nan 8.280 nan 0.000 0.549 147 N N 3.175 121.447 118.700 -0.714 0.000 2.647 147 N HA 0.396 5.136 4.740 -0.000 0.000 0.266 147 N C -1.286 173.936 175.510 -0.479 0.000 1.373 147 N CA -0.631 51.984 53.050 -0.725 0.000 0.807 147 N CB 2.249 40.134 38.487 -1.003 0.000 1.513 147 N HN 0.880 nan 8.380 nan 0.000 0.505 148 R N -1.225 119.138 120.500 -0.228 0.000 2.764 148 R HA 0.353 4.693 4.340 -0.000 0.000 0.276 148 R C -1.112 175.303 176.300 0.191 0.000 1.021 148 R CA -0.592 55.556 56.100 0.081 0.000 0.870 148 R CB -0.058 30.229 30.300 -0.021 0.000 1.293 148 R HN 0.359 nan 8.270 nan 0.000 0.469 149 D N -0.504 119.998 120.400 0.170 0.000 2.363 149 D HA 0.110 4.750 4.640 -0.000 0.000 0.214 149 D C -0.478 175.861 176.300 0.066 0.000 1.093 149 D CA -0.010 54.090 54.000 0.167 0.000 0.837 149 D CB -0.303 40.559 40.800 0.103 0.000 0.948 149 D HN 0.598 nan 8.370 nan 0.000 0.507 150 N N -1.354 117.351 118.700 0.008 0.000 2.902 150 N HA 0.475 5.215 4.740 -0.000 0.000 0.268 150 N C -0.502 174.960 175.510 -0.081 0.000 1.450 150 N CA -0.918 52.110 53.050 -0.037 0.000 0.819 150 N CB 1.311 39.752 38.487 -0.076 0.000 1.540 150 N HN -0.146 nan 8.380 nan 0.000 0.545 151 M N -0.267 119.288 119.600 -0.076 0.000 2.875 151 M HA 0.289 4.769 4.480 -0.000 0.000 0.403 151 M C -1.308 174.953 176.300 -0.066 0.000 1.304 151 M CA -0.420 54.869 55.300 -0.020 0.000 0.854 151 M CB -0.131 32.548 32.600 0.132 0.000 1.415 151 M HN 0.472 nan 8.290 nan 0.000 0.505 152 N N 0.765 119.330 118.700 -0.225 0.000 2.462 152 N HA 0.364 5.104 4.740 -0.000 0.000 0.242 152 N C -1.597 173.764 175.510 -0.248 0.000 1.010 152 N CA -0.270 52.704 53.050 -0.127 0.000 0.939 152 N CB 0.550 38.991 38.487 -0.075 0.000 1.127 152 N HN 0.141 nan 8.380 nan 0.000 0.509 153 Y N 0.862 121.177 120.300 0.026 0.000 2.328 153 Y HA 0.330 4.880 4.550 -0.000 0.000 0.337 153 Y C 1.497 177.409 175.900 0.019 0.000 0.966 153 Y CA -0.947 57.169 58.100 0.027 0.000 1.136 153 Y CB 1.437 39.909 38.460 0.021 0.000 1.170 153 Y HN 0.435 nan 8.280 nan 0.000 0.470 154 R N 2.447 123.029 120.500 0.138 0.000 2.083 154 R HA -0.152 4.188 4.340 -0.000 0.000 0.237 154 R C -0.238 176.120 176.300 0.097 0.000 1.137 154 R CA 1.672 57.828 56.100 0.093 0.000 0.951 154 R CB 0.032 30.371 30.300 0.065 0.000 0.851 154 R HN 0.887 nan 8.270 nan 0.000 0.434 155 N N -0.407 118.362 118.700 0.115 0.000 2.519 155 N HA -0.011 4.729 4.740 -0.000 0.000 0.291 155 N C 0.365 175.913 175.510 0.064 0.000 1.107 155 N CA -0.385 52.708 53.050 0.072 0.000 0.904 155 N CB 1.294 39.808 38.487 0.045 0.000 1.500 155 N HN -0.034 nan 8.380 nan 0.000 0.510 156 L N 4.220 125.435 121.223 -0.015 0.000 1.971 156 L HA -0.131 4.209 4.340 -0.000 0.000 0.215 156 L C 1.857 178.619 176.870 -0.179 0.000 1.072 156 L CA 1.979 56.696 54.840 -0.205 0.000 0.758 156 L CB -0.406 41.456 42.059 -0.330 0.000 0.889 156 L HN 0.776 nan 8.230 nan 0.000 0.433 157 M N -1.039 118.488 119.600 -0.121 0.000 2.175 157 M HA -0.076 4.404 4.480 -0.000 0.000 0.264 157 M C 2.358 178.627 176.300 -0.051 0.000 1.063 157 M CA 1.676 56.911 55.300 -0.107 0.000 1.119 157 M CB -1.466 31.090 32.600 -0.072 0.000 1.377 157 M HN 0.481 nan 8.290 nan 0.000 0.415 158 A N 0.254 123.073 122.820 -0.003 0.000 1.897 158 A HA -0.150 4.170 4.320 -0.000 0.000 0.215 158 A C 1.844 179.468 177.584 0.067 0.000 1.181 158 A CA 1.609 53.669 52.037 0.039 0.000 0.620 158 A CB -0.567 18.461 19.000 0.046 0.000 0.821 158 A HN 0.402 nan 8.150 nan 0.000 0.443 159 D N -0.231 120.225 120.400 0.094 0.000 2.117 159 D HA -0.123 4.517 4.640 -0.000 0.000 0.198 159 D C 2.021 178.399 176.300 0.130 0.000 0.982 159 D CA 1.288 55.387 54.000 0.166 0.000 0.828 159 D CB -0.348 40.646 40.800 0.324 0.000 0.967 159 D HN 0.471 nan 8.370 nan 0.000 0.464 160 M N 0.133 119.704 119.600 -0.048 0.000 2.108 160 M HA -0.133 4.347 4.480 -0.000 0.000 0.261 160 M C 2.307 178.547 176.300 -0.100 0.000 1.066 160 M CA 1.183 56.275 55.300 -0.347 0.000 1.107 160 M CB -0.146 32.128 32.600 -0.543 0.000 1.356 160 M HN -0.024 nan 8.290 nan 0.000 0.406 161 I N -0.217 120.342 120.570 -0.017 0.000 2.353 161 I HA -0.189 3.981 4.170 -0.000 0.000 0.248 161 I C 2.677 178.895 176.117 0.169 0.000 1.119 161 I CA 0.845 62.172 61.300 0.045 0.000 1.417 161 I CB -0.423 37.626 38.000 0.081 0.000 1.078 161 I HN 0.227 nan 8.210 nan 0.000 0.421 162 A N 0.639 123.573 122.820 0.189 0.000 1.892 162 A HA -0.288 4.032 4.320 -0.000 0.000 0.218 162 A C 1.934 179.650 177.584 0.220 0.000 1.188 162 A CA 2.415 54.586 52.037 0.223 0.000 0.631 162 A CB -0.668 18.425 19.000 0.156 0.000 0.822 162 A HN 0.341 nan 8.150 nan 0.000 0.447 163 D N -0.380 120.141 120.400 0.203 0.000 2.149 163 D HA -0.033 4.607 4.640 -0.000 0.000 0.201 163 D C 1.908 178.317 176.300 0.181 0.000 0.972 163 D CA 0.759 54.893 54.000 0.225 0.000 0.835 163 D CB -0.263 40.764 40.800 0.378 0.000 0.966 163 D HN 0.449 nan 8.370 nan 0.000 0.476 164 L N -0.570 120.733 121.223 0.134 0.000 2.093 164 L HA -0.152 4.188 4.340 -0.000 0.000 0.208 164 L C 2.180 179.023 176.870 -0.045 0.000 1.085 164 L CA 0.843 55.692 54.840 0.015 0.000 0.755 164 L CB -0.370 41.651 42.059 -0.063 0.000 0.904 164 L HN 0.089 nan 8.230 nan 0.000 0.435 165 Y N 0.262 120.605 120.300 0.072 0.000 2.224 165 Y HA -0.289 4.261 4.550 -0.000 0.000 0.289 165 Y C 2.458 178.388 175.900 0.049 0.000 1.146 165 Y CA 1.167 59.305 58.100 0.063 0.000 1.182 165 Y CB -0.084 38.418 38.460 0.070 0.000 0.983 165 Y HN 0.241 nan 8.280 nan 0.000 0.524 166 D N -0.787 119.741 120.400 0.214 0.000 2.144 166 D HA -0.150 4.490 4.640 -0.000 0.000 0.199 166 D C 2.186 178.541 176.300 0.092 0.000 0.984 166 D CA 1.465 55.546 54.000 0.136 0.000 0.834 166 D CB -0.180 40.685 40.800 0.109 0.000 0.955 166 D HN 0.243 nan 8.370 nan 0.000 0.465 167 S N 0.424 116.164 115.700 0.068 0.000 2.355 167 S HA -0.058 4.412 4.470 -0.000 0.000 0.222 167 S C 2.226 176.827 174.600 0.002 0.000 1.031 167 S CA 0.381 58.596 58.200 0.025 0.000 0.993 167 S CB -0.075 63.126 63.200 0.001 0.000 0.859 167 S HN 0.238 nan 8.310 nan 0.000 0.453 168 I N 1.474 122.036 120.570 -0.013 0.000 2.264 168 I HA -0.216 3.954 4.170 -0.000 0.000 0.248 168 I C 2.446 178.589 176.117 0.044 0.000 1.111 168 I CA 1.150 62.429 61.300 -0.034 0.000 1.382 168 I CB -0.216 37.760 38.000 -0.041 0.000 1.060 168 I HN 0.156 nan 8.210 nan 0.000 0.418 169 K N 1.569 122.027 120.400 0.097 0.000 2.026 169 K HA -0.121 4.199 4.320 -0.000 0.000 0.208 169 K C 1.909 178.539 176.600 0.050 0.000 1.048 169 K CA 1.617 57.956 56.287 0.087 0.000 0.929 169 K CB -0.322 32.233 32.500 0.091 0.000 0.713 169 K HN 0.240 nan 8.250 nan 0.000 0.439 170 I N 0.366 120.960 120.570 0.040 0.000 2.208 170 I HA -0.304 3.866 4.170 -0.000 0.000 0.245 170 I C 2.282 178.410 176.117 0.019 0.000 1.097 170 I CA 1.261 62.577 61.300 0.027 0.000 1.363 170 I CB -0.476 37.539 38.000 0.024 0.000 1.051 170 I HN 0.277 nan 8.210 nan 0.000 0.413 171 A N 0.945 123.771 122.820 0.009 0.000 1.858 171 A HA -0.227 4.093 4.320 -0.000 0.000 0.216 171 A C 2.334 179.924 177.584 0.009 0.000 1.190 171 A CA 1.690 53.727 52.037 -0.001 0.000 0.617 171 A CB -0.502 18.479 19.000 -0.032 0.000 0.827 171 A HN 0.298 nan 8.150 nan 0.000 0.443 172 K N -0.606 119.805 120.400 0.019 0.000 2.147 172 K HA -0.136 4.184 4.320 -0.000 0.000 0.205 172 K C 1.155 177.772 176.600 0.029 0.000 1.049 172 K CA 1.390 57.696 56.287 0.032 0.000 0.936 172 K CB -0.211 32.324 32.500 0.057 0.000 0.722 172 K HN 0.353 nan 8.250 nan 0.000 0.446 173 D N 0.066 120.483 120.400 0.028 0.000 2.348 173 D HA -0.050 4.590 4.640 -0.000 0.000 0.216 173 D C 1.290 177.601 176.300 0.017 0.000 0.970 173 D CA 0.559 54.573 54.000 0.023 0.000 0.889 173 D CB 0.207 41.021 40.800 0.023 0.000 0.912 173 D HN 0.214 nan 8.370 nan 0.000 0.524 174 A N -0.947 121.882 122.820 0.016 0.000 2.169 174 A HA 0.514 4.834 4.320 -0.000 0.000 0.210 174 A C 1.776 179.369 177.584 0.015 0.000 1.168 174 A CA 0.997 53.042 52.037 0.014 0.000 0.813 174 A CB 0.428 19.437 19.000 0.015 0.000 0.861 174 A HN 0.221 nan 8.150 nan 0.000 0.481 175 G N -1.730 107.079 108.800 0.015 0.000 2.260 175 G HA2 -0.129 3.831 3.960 -0.000 0.000 0.179 175 G HA3 -0.129 3.831 3.960 -0.000 0.000 0.179 175 G C 0.117 175.023 174.900 0.011 0.000 1.002 175 G CA -0.115 44.992 45.100 0.012 0.000 0.677 175 G HN 0.652 nan 8.290 nan 0.000 0.486 176 V N 2.885 122.806 119.914 0.013 0.000 2.509 176 V HA 0.185 4.305 4.120 -0.000 0.000 0.297 176 V C 1.369 177.470 176.094 0.012 0.000 1.014 176 V CA 0.332 62.638 62.300 0.010 0.000 1.127 176 V CB 0.232 32.056 31.823 0.003 0.000 0.925 176 V HN 0.413 nan 8.190 nan 0.000 0.480 177 R N 3.477 123.982 120.500 0.008 0.000 2.641 177 R HA 0.093 4.433 4.340 -0.000 0.000 0.269 177 R C 0.894 177.204 176.300 0.015 0.000 1.074 177 R CA -0.655 55.448 56.100 0.005 0.000 1.133 177 R CB 0.392 30.683 30.300 -0.015 0.000 1.029 177 R HN 0.640 nan 8.270 nan 0.000 0.488 178 D N 2.264 122.687 120.400 0.039 0.000 2.126 178 D HA -0.191 4.449 4.640 -0.000 0.000 0.190 178 D C 1.204 177.553 176.300 0.081 0.000 1.001 178 D CA 1.733 55.816 54.000 0.138 0.000 0.841 178 D CB 0.065 40.938 40.800 0.122 0.000 0.949 178 D HN 0.535 nan 8.370 nan 0.000 0.446 179 E N 0.013 120.119 120.200 -0.156 0.000 2.396 179 E HA -0.099 4.251 4.350 -0.000 0.000 0.200 179 E C 0.979 177.581 176.600 0.005 0.000 1.023 179 E CA 0.540 56.707 56.400 -0.389 0.000 0.857 179 E CB -0.322 29.025 29.700 -0.588 0.000 0.775 179 E HN 0.392 nan 8.360 nan 0.000 0.525 180 N N -0.475 118.240 118.700 0.025 0.000 2.203 180 N HA 0.194 4.934 4.740 -0.000 0.000 0.207 180 N C -0.541 174.976 175.510 0.012 0.000 1.130 180 N CA -0.198 52.877 53.050 0.041 0.000 0.861 180 N CB 0.645 39.146 38.487 0.024 0.000 1.005 180 N HN 0.042 nan 8.380 nan 0.000 0.507 181 I N 1.623 122.198 120.570 0.009 0.000 2.359 181 I HA 0.348 4.518 4.170 -0.000 0.000 0.294 181 I C -0.540 175.533 176.117 -0.075 0.000 0.987 181 I CA -0.457 60.770 61.300 -0.121 0.000 1.225 181 I CB 1.498 39.262 38.000 -0.393 0.000 1.366 181 I HN -0.156 nan 8.210 nan 0.000 0.466 182 I N 6.689 127.190 120.570 -0.115 0.000 2.545 182 I HA 0.412 4.582 4.170 -0.000 0.000 0.292 182 I C -0.594 175.459 176.117 -0.106 0.000 1.040 182 I CA -0.565 60.688 61.300 -0.078 0.000 1.068 182 I CB 1.988 39.895 38.000 -0.156 0.000 1.251 182 I HN 0.319 nan 8.210 nan 0.000 0.424 183 L N 4.615 125.815 121.223 -0.038 0.000 2.344 183 L HA 0.586 4.926 4.340 -0.000 0.000 0.272 183 L C -0.623 176.238 176.870 -0.015 0.000 1.035 183 L CA -0.564 54.249 54.840 -0.045 0.000 0.807 183 L CB 1.398 43.443 42.059 -0.024 0.000 1.237 183 L HN 0.525 nan 8.230 nan 0.000 0.442 184 D N 2.494 122.876 120.400 -0.030 0.000 2.787 184 D HA 0.260 4.900 4.640 -0.000 0.000 0.246 184 D C -2.145 174.158 176.300 0.005 0.000 1.150 184 D CA -1.761 52.231 54.000 -0.013 0.000 0.864 184 D CB 3.142 43.911 40.800 -0.051 0.000 1.481 184 D HN 0.188 nan 8.370 nan 0.000 0.509 185 P HA 0.067 nan 4.420 nan 0.000 0.237 185 P C 0.779 178.113 177.300 0.058 0.000 1.178 185 P CA 0.723 63.828 63.100 0.009 0.000 0.766 185 P CB 0.205 31.894 31.700 -0.017 0.000 0.876 186 G N 0.893 109.729 108.800 0.060 0.000 2.272 186 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.280 186 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.280 186 G C 0.103 175.119 174.900 0.194 0.000 1.067 186 G CA -0.493 44.676 45.100 0.114 0.000 0.902 186 G HN 0.273 nan 8.290 nan 0.000 0.500 187 I N 0.323 120.945 120.570 0.086 0.000 2.662 187 I HA 0.309 4.479 4.170 -0.000 0.000 0.285 187 I C 1.661 177.743 176.117 -0.058 0.000 1.161 187 I CA 2.184 63.440 61.300 -0.073 0.000 1.415 187 I CB 0.049 37.959 38.000 -0.150 0.000 1.385 187 I HN 1.164 nan 8.210 nan 0.000 0.552 188 G N 6.066 114.751 108.800 -0.191 0.000 2.201 188 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.212 188 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.212 188 G C -0.139 174.467 174.900 -0.491 0.000 0.994 188 G CA -0.588 44.336 45.100 -0.293 0.000 0.644 188 G HN 0.423 nan 8.290 nan 0.000 0.508 189 F N 0.201 120.093 119.950 -0.096 0.000 2.508 189 F HA 0.688 5.215 4.527 -0.000 0.000 0.325 189 F C 1.035 176.794 175.800 -0.067 0.000 1.090 189 F CA -0.243 57.685 58.000 -0.119 0.000 0.945 189 F CB 2.101 40.963 39.000 -0.229 0.000 1.156 189 F HN 0.971 nan 8.300 nan 0.000 0.463 190 A N 2.206 125.100 122.820 0.123 0.000 2.704 190 A HA -0.232 4.088 4.320 -0.000 0.000 0.299 190 A C -0.204 177.515 177.584 0.226 0.000 1.507 190 A CA 1.020 53.142 52.037 0.141 0.000 0.776 190 A CB -2.077 16.992 19.000 0.115 0.000 1.027 190 A HN 0.684 nan 8.150 nan 0.000 0.475 191 K N -0.109 120.358 120.400 0.111 0.000 2.565 191 K HA 0.443 4.763 4.320 -0.000 0.000 0.251 191 K C 0.266 176.861 176.600 -0.007 0.000 0.956 191 K CA -0.052 56.271 56.287 0.060 0.000 0.809 191 K CB 1.793 34.264 32.500 -0.049 0.000 1.267 191 K HN 0.588 nan 8.250 nan 0.000 0.438 192 T N -0.662 113.894 114.554 0.002 0.000 2.795 192 T HA 0.093 4.443 4.350 -0.000 0.000 0.314 192 T C -1.775 172.873 174.700 -0.088 0.000 1.069 192 T CA -1.083 60.994 62.100 -0.039 0.000 1.071 192 T CB 0.432 69.284 68.868 -0.025 0.000 0.988 192 T HN 0.188 nan 8.240 nan 0.000 0.543 193 P HA -0.104 nan 4.420 nan 0.000 0.216 193 P C 1.474 178.734 177.300 -0.067 0.000 1.150 193 P CA 0.970 64.002 63.100 -0.113 0.000 0.843 193 P CB 0.062 31.532 31.700 -0.382 0.000 0.787 194 E N -0.585 119.568 120.200 -0.078 0.000 2.150 194 E HA -0.163 4.187 4.350 -0.000 0.000 0.193 194 E C 2.052 178.615 176.600 -0.062 0.000 0.985 194 E CA 1.291 57.667 56.400 -0.039 0.000 0.814 194 E CB -0.568 29.115 29.700 -0.029 0.000 0.752 194 E HN 0.358 nan 8.360 nan 0.000 0.466 195 Q N -0.411 119.330 119.800 -0.098 0.000 2.212 195 Q HA 0.020 4.360 4.340 -0.000 0.000 0.199 195 Q C 1.754 177.632 176.000 -0.204 0.000 0.950 195 Q CA 0.615 56.329 55.803 -0.148 0.000 0.863 195 Q CB 0.057 28.694 28.738 -0.169 0.000 0.944 195 Q HN 0.200 nan 8.270 nan 0.000 0.465 196 N N 0.952 119.501 118.700 -0.251 0.000 2.069 196 N HA -0.141 4.599 4.740 -0.000 0.000 0.191 196 N C 1.850 177.165 175.510 -0.326 0.000 1.031 196 N CA 1.089 53.864 53.050 -0.457 0.000 0.852 196 N CB -0.215 37.767 38.487 -0.843 0.000 1.018 196 N HN 0.224 nan 8.380 nan 0.000 0.423 197 L N 1.207 122.362 121.223 -0.113 0.000 2.012 197 L HA -0.165 4.175 4.340 -0.000 0.000 0.210 197 L C 2.446 179.302 176.870 -0.023 0.000 1.073 197 L CA 1.297 56.153 54.840 0.025 0.000 0.748 197 L CB -0.456 41.657 42.059 0.090 0.000 0.891 197 L HN 0.248 nan 8.230 nan 0.000 0.431 198 E N 0.124 120.286 120.200 -0.062 0.000 2.051 198 E HA -0.251 4.099 4.350 -0.000 0.000 0.192 198 E C 2.247 178.794 176.600 -0.090 0.000 0.991 198 E CA 1.219 57.578 56.400 -0.069 0.000 0.799 198 E CB -0.020 29.627 29.700 -0.088 0.000 0.748 198 E HN 0.470 nan 8.360 nan 0.000 0.449 199 A N 0.885 123.622 122.820 -0.139 0.000 1.908 199 A HA -0.211 4.109 4.320 -0.000 0.000 0.218 199 A C 2.133 179.666 177.584 -0.085 0.000 1.181 199 A CA 1.533 53.486 52.037 -0.141 0.000 0.627 199 A CB -0.413 18.472 19.000 -0.192 0.000 0.818 199 A HN 0.247 nan 8.150 nan 0.000 0.445 200 M N -0.899 118.659 119.600 -0.070 0.000 2.080 200 M HA -0.120 4.360 4.480 -0.000 0.000 0.260 200 M C 2.204 178.509 176.300 0.007 0.000 1.068 200 M CA 1.875 57.171 55.300 -0.006 0.000 1.109 200 M CB -1.138 31.497 32.600 0.059 0.000 1.342 200 M HN 0.569 nan 8.290 nan 0.000 0.405 201 R N 0.134 120.635 120.500 0.002 0.000 2.237 201 R HA -0.055 4.285 4.340 -0.000 0.000 0.219 201 R C 0.625 176.922 176.300 -0.004 0.000 1.080 201 R CA 0.939 57.043 56.100 0.007 0.000 0.995 201 R CB 0.080 30.384 30.300 0.006 0.000 0.875 201 R HN 0.436 nan 8.270 nan 0.000 0.462 202 N N 0.191 118.879 118.700 -0.020 0.000 2.282 202 N HA 0.037 4.777 4.740 -0.000 0.000 0.240 202 N C 0.738 176.237 175.510 -0.019 0.000 1.182 202 N CA -0.059 52.979 53.050 -0.021 0.000 0.874 202 N CB 0.740 39.207 38.487 -0.033 0.000 1.126 202 N HN 0.208 nan 8.380 nan 0.000 0.516 203 L N 1.489 122.706 121.223 -0.010 0.000 2.191 203 L HA -0.165 4.175 4.340 -0.000 0.000 0.212 203 L C 2.637 179.514 176.870 0.010 0.000 1.103 203 L CA 1.172 56.010 54.840 -0.003 0.000 0.769 203 L CB -0.111 41.956 42.059 0.014 0.000 0.908 203 L HN 0.222 nan 8.230 nan 0.000 0.438 204 E N 0.163 120.371 120.200 0.012 0.000 2.267 204 E HA -0.296 4.054 4.350 -0.000 0.000 0.197 204 E C 1.658 178.269 176.600 0.017 0.000 0.998 204 E CA 1.239 57.650 56.400 0.017 0.000 0.830 204 E CB -0.396 29.311 29.700 0.011 0.000 0.751 204 E HN 0.598 nan 8.360 nan 0.000 0.491 205 Q N 0.349 120.155 119.800 0.010 0.000 2.226 205 Q HA -0.007 4.333 4.340 -0.000 0.000 0.204 205 Q C 2.459 178.473 176.000 0.024 0.000 0.975 205 Q CA 1.116 56.927 55.803 0.013 0.000 0.866 205 Q CB -0.168 28.571 28.738 0.002 0.000 0.915 205 Q HN 0.364 nan 8.270 nan 0.000 0.440 206 L N 0.839 122.076 121.223 0.023 0.000 2.265 206 L HA -0.191 4.149 4.340 -0.000 0.000 0.215 206 L C 1.620 178.534 176.870 0.072 0.000 1.117 206 L CA 0.462 55.324 54.840 0.037 0.000 0.782 206 L CB -0.548 41.532 42.059 0.035 0.000 0.914 206 L HN 0.271 nan 8.230 nan 0.000 0.441 207 N N 0.344 119.085 118.700 0.069 0.000 2.272 207 N HA -0.146 4.594 4.740 -0.000 0.000 0.185 207 N C 1.908 177.454 175.510 0.060 0.000 1.014 207 N CA 1.667 54.763 53.050 0.077 0.000 0.870 207 N CB -0.508 38.003 38.487 0.040 0.000 0.975 207 N HN 0.423 nan 8.380 nan 0.000 0.433 208 V N -1.176 118.771 119.914 0.054 0.000 2.913 208 V HA -0.036 4.084 4.120 -0.000 0.000 0.260 208 V C 1.991 178.136 176.094 0.086 0.000 1.098 208 V CA 1.002 63.335 62.300 0.055 0.000 1.121 208 V CB -0.780 31.079 31.823 0.060 0.000 0.714 208 V HN 0.155 nan 8.190 nan 0.000 0.487 209 L N 1.207 122.493 121.223 0.105 0.000 2.265 209 L HA 0.122 4.462 4.340 -0.000 0.000 0.215 209 L C 2.212 179.119 176.870 0.062 0.000 1.117 209 L CA 1.549 56.469 54.840 0.133 0.000 0.782 209 L CB -1.128 40.979 42.059 0.080 0.000 0.914 209 L HN 0.706 nan 8.230 nan 0.000 0.441 210 G N -1.687 107.131 108.800 0.031 0.000 2.176 210 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.232 210 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.232 210 G C -0.023 174.874 174.900 -0.004 0.000 0.986 210 G CA -0.260 44.795 45.100 -0.075 0.000 0.643 210 G HN 0.322 nan 8.290 nan 0.000 0.522 211 Y N 0.460 120.968 120.300 0.347 0.000 2.528 211 Y HA 0.599 5.149 4.550 -0.000 0.000 0.335 211 Y C -1.945 174.120 175.900 0.275 0.000 1.093 211 Y CA -2.479 55.797 58.100 0.292 0.000 1.134 211 Y CB 1.404 39.934 38.460 0.117 0.000 1.253 211 Y HN -0.060 nan 8.280 nan 0.000 0.478 212 P HA 0.096 nan 4.420 nan 0.000 0.269 212 P C -1.227 176.218 177.300 0.241 0.000 1.215 212 P CA -0.063 63.092 63.100 0.092 0.000 0.780 212 P CB 0.642 32.291 31.700 -0.084 0.000 0.898 213 V N 3.266 123.347 119.914 0.277 0.000 2.540 213 V HA 0.424 4.544 4.120 -0.000 0.000 0.302 213 V C -0.132 176.145 176.094 0.305 0.000 1.035 213 V CA -0.685 61.752 62.300 0.228 0.000 0.873 213 V CB 1.749 33.677 31.823 0.175 0.000 0.992 213 V HN 0.401 nan 8.190 nan 0.000 0.428 214 L N 5.151 126.490 121.223 0.193 0.000 2.322 214 L HA 0.720 5.060 4.340 -0.000 0.000 0.281 214 L C -1.042 175.895 176.870 0.111 0.000 1.014 214 L CA -0.684 54.267 54.840 0.185 0.000 0.815 214 L CB 1.558 43.587 42.059 -0.051 0.000 1.247 214 L HN 0.661 nan 8.230 nan 0.000 0.421 215 L N 4.953 126.255 121.223 0.133 0.000 2.282 215 L HA 0.709 5.049 4.340 -0.000 0.000 0.288 215 L C 0.079 177.008 176.870 0.098 0.000 1.033 215 L CA 0.164 55.065 54.840 0.102 0.000 0.807 215 L CB 1.446 43.568 42.059 0.105 0.000 1.209 215 L HN 0.653 nan 8.230 nan 0.000 0.423 216 G N 1.755 110.613 108.800 0.095 0.000 2.955 216 G HA2 0.421 4.381 3.960 -0.000 0.000 0.336 216 G HA3 0.421 4.381 3.960 -0.000 0.000 0.336 216 G C 0.255 175.247 174.900 0.153 0.000 1.264 216 G CA 0.284 45.450 45.100 0.110 0.000 1.096 216 G HN 0.732 nan 8.290 nan 0.000 0.486 217 T N -1.825 112.832 114.554 0.172 0.000 3.170 217 T HA 0.287 4.637 4.350 -0.000 0.000 0.288 217 T C 0.942 175.780 174.700 0.230 0.000 0.992 217 T CA -0.124 62.129 62.100 0.254 0.000 0.909 217 T CB 0.459 69.528 68.868 0.335 0.000 1.133 217 T HN 0.365 nan 8.240 nan 0.000 0.530 218 S N 1.873 117.691 115.700 0.197 0.000 2.509 218 S HA 0.242 4.712 4.470 -0.000 0.000 0.287 218 S C 0.997 175.741 174.600 0.240 0.000 1.248 218 S CA -0.114 58.228 58.200 0.237 0.000 1.089 218 S CB -0.436 62.959 63.200 0.325 0.000 0.900 218 S HN 0.616 nan 8.310 nan 0.000 0.496 219 R N 1.179 121.736 120.500 0.096 0.000 4.000 219 R HA -0.145 4.195 4.340 -0.000 0.000 0.362 219 R C -0.109 176.191 176.300 -0.001 0.000 1.183 219 R CA 1.229 57.319 56.100 -0.015 0.000 1.011 219 R CB -1.383 28.830 30.300 -0.146 0.000 1.501 219 R HN 0.629 nan 8.270 nan 0.000 0.553 220 K N 0.179 120.623 120.400 0.073 0.000 2.336 220 K HA 0.023 4.343 4.320 -0.000 0.000 0.262 220 K C 1.257 177.899 176.600 0.069 0.000 0.992 220 K CA 0.534 56.886 56.287 0.110 0.000 0.927 220 K CB 0.789 33.435 32.500 0.244 0.000 0.956 220 K HN -0.016 nan 8.250 nan 0.000 0.495 221 S N 1.775 117.524 115.700 0.081 0.000 2.374 221 S HA -0.214 4.256 4.470 -0.000 0.000 0.227 221 S C 1.817 176.499 174.600 0.136 0.000 1.037 221 S CA 1.997 60.240 58.200 0.071 0.000 1.024 221 S CB -0.447 62.781 63.200 0.048 0.000 0.861 221 S HN 0.586 nan 8.310 nan 0.000 0.456 222 F N 0.698 120.640 119.950 -0.013 0.000 2.250 222 F HA 0.020 4.547 4.527 -0.000 0.000 0.301 222 F C 1.745 177.583 175.800 0.063 0.000 1.077 222 F CA 0.982 58.994 58.000 0.021 0.000 1.348 222 F CB -0.485 38.507 39.000 -0.013 0.000 1.040 222 F HN 0.202 nan 8.300 nan 0.000 0.509 223 I N 1.508 121.630 120.570 -0.746 0.000 2.252 223 I HA -0.145 4.025 4.170 -0.000 0.000 0.245 223 I C 2.925 178.908 176.117 -0.223 0.000 1.102 223 I CA 1.336 62.279 61.300 -0.596 0.000 1.385 223 I CB -1.243 36.436 38.000 -0.535 0.000 1.064 223 I HN 0.378 nan 8.210 nan 0.000 0.414 224 G N -0.043 108.683 108.800 -0.123 0.000 2.442 224 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.219 224 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.219 224 G C 1.652 176.537 174.900 -0.025 0.000 1.141 224 G CA 0.882 45.946 45.100 -0.059 0.000 0.763 224 G HN 0.458 nan 8.290 nan 0.000 0.554 225 H N 0.178 119.218 119.070 -0.050 0.000 2.357 225 H HA 0.011 4.567 4.556 -0.000 0.000 0.301 225 H C 2.489 177.804 175.328 -0.021 0.000 1.082 225 H CA 1.514 57.555 56.048 -0.013 0.000 1.342 225 H CB 0.071 29.852 29.762 0.033 0.000 1.389 225 H HN 0.197 nan 8.280 nan 0.000 0.511 226 V N 1.181 121.071 119.914 -0.040 0.000 2.379 226 V HA -0.182 3.938 4.120 -0.000 0.000 0.245 226 V C 2.779 178.796 176.094 -0.129 0.000 1.044 226 V CA 1.273 63.527 62.300 -0.077 0.000 1.036 226 V CB -0.310 31.513 31.823 0.001 0.000 0.664 226 V HN 0.327 nan 8.190 nan 0.000 0.453 227 L N -0.483 120.671 121.223 -0.115 0.000 2.509 227 L HA 0.155 4.495 4.340 -0.000 0.000 0.222 227 L C 0.733 177.546 176.870 -0.095 0.000 1.123 227 L CA 0.349 55.130 54.840 -0.098 0.000 0.856 227 L CB -0.221 41.783 42.059 -0.092 0.000 0.985 227 L HN 0.401 nan 8.230 nan 0.000 0.456 228 D N 1.346 121.679 120.400 -0.113 0.000 2.812 228 D HA -0.209 4.431 4.640 -0.000 0.000 0.237 228 D C -0.867 175.393 176.300 -0.067 0.000 1.162 228 D CA 0.794 54.737 54.000 -0.094 0.000 0.740 228 D CB -0.889 39.855 40.800 -0.094 0.000 1.000 228 D HN 0.124 nan 8.370 nan 0.000 0.416 229 L N 0.591 121.776 121.223 -0.063 0.000 2.472 229 L HA 0.577 4.917 4.340 -0.000 0.000 0.260 229 L C -2.041 174.798 176.870 -0.052 0.000 0.963 229 L CA -1.775 53.032 54.840 -0.055 0.000 0.829 229 L CB 2.423 44.446 42.059 -0.060 0.000 1.348 229 L HN -0.098 nan 8.230 nan 0.000 0.408 230 P HA 0.071 nan 4.420 nan 0.000 0.277 230 P C 0.813 178.081 177.300 -0.055 0.000 1.271 230 P CA -0.313 62.761 63.100 -0.044 0.000 0.795 230 P CB 1.257 32.935 31.700 -0.037 0.000 1.101 231 V N 0.588 120.468 119.914 -0.057 0.000 2.380 231 V HA -0.211 3.909 4.120 -0.000 0.000 0.251 231 V C 2.026 178.065 176.094 -0.091 0.000 1.063 231 V CA 2.551 64.805 62.300 -0.077 0.000 1.055 231 V CB -1.131 30.645 31.823 -0.079 0.000 0.657 231 V HN 0.715 nan 8.190 nan 0.000 0.455 232 E N -0.804 119.350 120.200 -0.075 0.000 2.476 232 E HA -0.049 4.301 4.350 -0.000 0.000 0.191 232 E C 0.649 177.213 176.600 -0.060 0.000 1.064 232 E CA 0.276 56.633 56.400 -0.073 0.000 0.866 232 E CB 0.040 29.703 29.700 -0.061 0.000 0.952 232 E HN 0.605 nan 8.360 nan 0.000 0.492 233 E N 1.142 121.307 120.200 -0.059 0.000 2.815 233 E HA 0.225 4.575 4.350 -0.000 0.000 0.211 233 E C 0.196 176.761 176.600 -0.059 0.000 1.004 233 E CA -0.130 56.239 56.400 -0.052 0.000 1.173 233 E CB 0.488 30.159 29.700 -0.047 0.000 1.163 233 E HN 0.252 nan 8.360 nan 0.000 0.449 234 R N 0.127 120.587 120.500 -0.066 0.000 2.577 234 R HA 0.298 4.638 4.340 -0.000 0.000 0.344 234 R C 1.817 178.082 176.300 -0.058 0.000 1.037 234 R CA -0.102 55.952 56.100 -0.076 0.000 1.102 234 R CB 0.514 30.757 30.300 -0.094 0.000 1.313 234 R HN 0.099 nan 8.270 nan 0.000 0.561 235 L N 1.177 122.376 121.223 -0.041 0.000 1.994 235 L HA -0.190 4.150 4.340 -0.000 0.000 0.208 235 L C 1.360 178.218 176.870 -0.020 0.000 1.071 235 L CA 1.827 56.655 54.840 -0.020 0.000 0.745 235 L CB 0.144 42.195 42.059 -0.012 0.000 0.892 235 L HN 0.092 nan 8.230 nan 0.000 0.431 236 E N 0.036 120.219 120.200 -0.027 0.000 2.160 236 E HA -0.165 4.185 4.350 -0.000 0.000 0.195 236 E C 1.949 178.528 176.600 -0.036 0.000 0.991 236 E CA 1.191 57.576 56.400 -0.026 0.000 0.810 236 E CB -0.577 29.107 29.700 -0.027 0.000 0.742 236 E HN 0.640 nan 8.360 nan 0.000 0.466 237 G N -0.319 108.446 108.800 -0.059 0.000 2.403 237 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.216 237 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.216 237 G C 1.669 176.520 174.900 -0.081 0.000 1.154 237 G CA 1.070 46.117 45.100 -0.089 0.000 0.784 237 G HN 0.226 nan 8.290 nan 0.000 0.538 238 T N 1.016 115.537 114.554 -0.055 0.000 2.708 238 T HA -0.051 4.299 4.350 -0.000 0.000 0.266 238 T C 2.520 177.229 174.700 0.015 0.000 1.037 238 T CA 1.558 63.651 62.100 -0.011 0.000 1.146 238 T CB -0.604 68.278 68.868 0.023 0.000 0.865 238 T HN 0.337 nan 8.240 nan 0.000 0.435 239 G N 1.105 109.911 108.800 0.009 0.000 2.469 239 G HA2 -0.136 3.824 3.960 -0.000 0.000 0.219 239 G HA3 -0.136 3.824 3.960 -0.000 0.000 0.219 239 G C 1.821 176.732 174.900 0.018 0.000 1.150 239 G CA 1.071 46.181 45.100 0.017 0.000 0.763 239 G HN 0.588 nan 8.290 nan 0.000 0.561 240 A N 0.786 123.609 122.820 0.006 0.000 1.908 240 A HA -0.093 4.227 4.320 -0.000 0.000 0.218 240 A C 2.687 180.294 177.584 0.038 0.000 1.181 240 A CA 2.991 55.036 52.037 0.013 0.000 0.627 240 A CB -1.220 17.779 19.000 -0.002 0.000 0.818 240 A HN 0.615 nan 8.150 nan 0.000 0.445 241 T N -2.818 111.767 114.554 0.051 0.000 2.821 241 T HA -0.093 4.257 4.350 -0.000 0.000 0.267 241 T C 1.695 176.449 174.700 0.090 0.000 1.046 241 T CA 1.466 63.629 62.100 0.105 0.000 1.139 241 T CB -0.774 68.198 68.868 0.174 0.000 0.871 241 T HN 0.058 nan 8.240 nan 0.000 0.454 242 V N 1.053 121.011 119.914 0.073 0.000 2.295 242 V HA -0.194 3.926 4.120 -0.000 0.000 0.246 242 V C 3.175 179.301 176.094 0.053 0.000 1.049 242 V CA 1.767 64.107 62.300 0.066 0.000 1.024 242 V CB -0.931 30.927 31.823 0.058 0.000 0.648 242 V HN 0.690 nan 8.190 nan 0.000 0.447 243 C N -0.762 118.564 119.300 0.043 0.000 2.432 243 C HA -0.125 4.335 4.460 -0.000 0.000 0.277 243 C C 2.605 177.616 174.990 0.036 0.000 1.249 243 C CA 0.988 60.026 59.018 0.033 0.000 1.725 243 C CB -1.045 26.710 27.740 0.025 0.000 2.028 243 C HN 0.580 nan 8.230 nan 0.000 0.477 244 L N 1.873 123.121 121.223 0.043 0.000 2.046 244 L HA 0.048 4.388 4.340 -0.000 0.000 0.208 244 L C 2.424 179.320 176.870 0.045 0.000 1.077 244 L CA 2.329 57.195 54.840 0.042 0.000 0.747 244 L CB -1.445 40.645 42.059 0.051 0.000 0.896 244 L HN 0.354 nan 8.230 nan 0.000 0.432 245 G N -0.312 108.522 108.800 0.056 0.000 2.446 245 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.217 245 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.217 245 G C 1.668 176.599 174.900 0.051 0.000 1.168 245 G CA 1.246 46.381 45.100 0.059 0.000 0.771 245 G HN 0.463 nan 8.290 nan 0.000 0.551 246 I N 0.211 120.808 120.570 0.044 0.000 2.252 246 I HA -0.107 4.063 4.170 -0.000 0.000 0.245 246 I C 2.705 178.837 176.117 0.025 0.000 1.102 246 I CA 1.044 62.364 61.300 0.033 0.000 1.385 246 I CB -0.106 37.909 38.000 0.025 0.000 1.064 246 I HN 0.149 nan 8.210 nan 0.000 0.414 247 E N 1.477 121.691 120.200 0.024 0.000 2.153 247 E HA -0.235 4.115 4.350 -0.000 0.000 0.194 247 E C 1.757 178.366 176.600 0.016 0.000 0.988 247 E CA 1.272 57.682 56.400 0.016 0.000 0.811 247 E CB 0.091 29.800 29.700 0.015 0.000 0.746 247 E HN 0.426 nan 8.360 nan 0.000 0.466 248 K N -1.349 119.066 120.400 0.024 0.000 2.487 248 K HA 0.052 4.372 4.320 -0.000 0.000 0.192 248 K C 0.911 177.530 176.600 0.031 0.000 1.027 248 K CA 0.501 56.803 56.287 0.025 0.000 1.054 248 K CB 0.491 33.007 32.500 0.027 0.000 0.824 248 K HN 0.254 nan 8.250 nan 0.000 0.510 249 G N 0.411 109.233 108.800 0.037 0.000 2.192 249 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.193 249 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.193 249 G C 0.236 175.188 174.900 0.087 0.000 0.999 249 G CA -0.523 44.608 45.100 0.052 0.000 0.659 249 G HN 0.250 nan 8.290 nan 0.000 0.503 250 C N 0.827 120.175 119.300 0.080 0.000 2.550 250 C HA 0.320 4.780 4.460 -0.000 0.000 0.406 250 C C 1.814 176.838 174.990 0.057 0.000 1.366 250 C CA 1.072 60.148 59.018 0.098 0.000 1.712 250 C CB 0.606 28.403 27.740 0.094 0.000 2.613 250 C HN 0.633 nan 8.230 nan 0.000 0.608 251 E N -0.080 120.141 120.200 0.036 0.000 2.431 251 E HA 0.246 4.596 4.350 -0.000 0.000 0.200 251 E C -0.545 175.677 176.600 -0.629 0.000 0.995 251 E CA 0.625 56.854 56.400 -0.285 0.000 0.915 251 E CB 0.245 29.700 29.700 -0.409 0.000 0.930 251 E HN 0.637 nan 8.360 nan 0.000 0.496 252 F N -0.455 119.502 119.950 0.012 0.000 2.601 252 F HA 0.452 4.979 4.527 -0.000 0.000 0.309 252 F C -0.531 175.284 175.800 0.025 0.000 1.089 252 F CA -1.675 56.332 58.000 0.012 0.000 0.940 252 F CB 1.472 40.469 39.000 -0.005 0.000 1.273 252 F HN -0.326 nan 8.300 nan 0.000 0.450 253 V N -0.115 119.931 119.914 0.221 0.000 2.769 253 V HA 0.729 4.849 4.120 -0.000 0.000 0.312 253 V C -0.855 175.309 176.094 0.117 0.000 1.061 253 V CA -1.030 61.358 62.300 0.146 0.000 0.931 253 V CB 1.974 33.861 31.823 0.106 0.000 1.010 253 V HN 0.897 nan 8.190 nan 0.000 0.433 254 R N 2.698 123.243 120.500 0.076 0.000 2.310 254 R HA 0.811 5.151 4.340 -0.000 0.000 0.324 254 R C -1.152 175.146 176.300 -0.004 0.000 0.955 254 R CA -0.340 55.774 56.100 0.022 0.000 0.830 254 R CB 1.682 31.986 30.300 0.007 0.000 1.154 254 R HN 1.156 nan 8.270 nan 0.000 0.458 255 V N 0.802 120.690 119.914 -0.044 0.000 3.087 255 V HA 0.391 4.511 4.120 -0.000 0.000 0.306 255 V C -0.215 175.828 176.094 -0.086 0.000 1.187 255 V CA -0.801 61.486 62.300 -0.023 0.000 0.999 255 V CB 1.992 33.840 31.823 0.040 0.000 1.049 255 V HN 0.868 nan 8.190 nan 0.000 0.431 256 H N 0.161 119.258 119.070 0.045 0.000 2.355 256 H HA 0.229 4.785 4.556 -0.000 0.000 0.303 256 H C 0.240 175.599 175.328 0.051 0.000 1.061 256 H CA 1.634 57.715 56.048 0.056 0.000 1.368 256 H CB 0.344 30.136 29.762 0.051 0.000 1.412 256 H HN 0.717 nan 8.280 nan 0.000 0.523 257 D N 1.321 121.822 120.400 0.169 0.000 2.500 257 D HA 0.048 4.688 4.640 -0.000 0.000 0.219 257 D C 0.780 177.116 176.300 0.060 0.000 1.137 257 D CA 0.033 54.094 54.000 0.101 0.000 0.946 257 D CB 1.804 42.646 40.800 0.070 0.000 1.022 257 D HN 0.098 nan 8.370 nan 0.000 0.518 258 V N 2.548 122.489 119.914 0.043 0.000 2.307 258 V HA -0.246 3.874 4.120 -0.000 0.000 0.245 258 V C 2.581 178.674 176.094 -0.002 0.000 1.045 258 V CA 1.562 63.865 62.300 0.005 0.000 1.024 258 V CB -0.234 31.572 31.823 -0.028 0.000 0.651 258 V HN 0.450 nan 8.190 nan 0.000 0.449 259 K N 0.233 120.635 120.400 0.003 0.000 2.032 259 K HA -0.269 4.051 4.320 -0.000 0.000 0.209 259 K C 2.032 178.634 176.600 0.003 0.000 1.048 259 K CA 2.197 58.482 56.287 -0.003 0.000 0.927 259 K CB -0.111 32.391 32.500 0.003 0.000 0.712 259 K HN 0.467 nan 8.250 nan 0.000 0.441 260 E N 0.123 120.330 120.200 0.012 0.000 2.072 260 E HA -0.108 4.242 4.350 -0.000 0.000 0.191 260 E C 1.998 178.608 176.600 0.015 0.000 0.985 260 E CA 1.393 57.801 56.400 0.013 0.000 0.801 260 E CB -0.001 29.708 29.700 0.015 0.000 0.750 260 E HN 0.313 nan 8.360 nan 0.000 0.452 261 M N 0.182 119.795 119.600 0.021 0.000 2.349 261 M HA 0.024 4.504 4.480 -0.000 0.000 0.266 261 M C 2.039 178.353 176.300 0.022 0.000 1.076 261 M CA 0.992 56.308 55.300 0.026 0.000 1.126 261 M CB -0.610 32.012 32.600 0.037 0.000 1.392 261 M HN -0.020 nan 8.290 nan 0.000 0.440 262 S N 0.676 116.383 115.700 0.010 0.000 2.382 262 S HA -0.070 4.400 4.470 -0.000 0.000 0.228 262 S C 1.983 176.592 174.600 0.016 0.000 1.027 262 S CA 0.980 59.186 58.200 0.009 0.000 0.991 262 S CB -0.255 62.932 63.200 -0.022 0.000 0.823 262 S HN 0.468 nan 8.310 nan 0.000 0.469 263 R N 0.956 121.462 120.500 0.010 0.000 2.083 263 R HA -0.005 4.335 4.340 -0.000 0.000 0.237 263 R C 2.467 178.776 176.300 0.014 0.000 1.137 263 R CA 1.605 57.711 56.100 0.011 0.000 0.951 263 R CB -0.440 29.865 30.300 0.007 0.000 0.851 263 R HN 0.420 nan 8.270 nan 0.000 0.434 264 M N 0.085 119.695 119.600 0.016 0.000 2.132 264 M HA -0.081 4.399 4.480 -0.000 0.000 0.263 264 M C 2.600 178.912 176.300 0.020 0.000 1.065 264 M CA 1.623 56.934 55.300 0.017 0.000 1.122 264 M CB -0.420 32.191 32.600 0.019 0.000 1.365 264 M HN 0.232 nan 8.290 nan 0.000 0.411 265 A N 0.801 123.636 122.820 0.026 0.000 1.908 265 A HA -0.225 4.095 4.320 -0.000 0.000 0.218 265 A C 2.208 179.806 177.584 0.023 0.000 1.181 265 A CA 2.152 54.206 52.037 0.029 0.000 0.627 265 A CB -0.704 18.321 19.000 0.042 0.000 0.818 265 A HN 0.489 nan 8.150 nan 0.000 0.445 266 K N -1.483 118.931 120.400 0.025 0.000 2.097 266 K HA -0.120 4.200 4.320 -0.000 0.000 0.205 266 K C 2.020 178.627 176.600 0.012 0.000 1.050 266 K CA 1.657 57.957 56.287 0.021 0.000 0.938 266 K CB -0.216 32.298 32.500 0.025 0.000 0.718 266 K HN 0.348 nan 8.250 nan 0.000 0.442 267 M N 0.625 120.232 119.600 0.012 0.000 2.159 267 M HA -0.105 4.375 4.480 -0.000 0.000 0.263 267 M C 1.809 178.113 176.300 0.007 0.000 1.063 267 M CA 1.450 56.755 55.300 0.008 0.000 1.110 267 M CB -0.024 32.581 32.600 0.008 0.000 1.374 267 M HN 0.165 nan 8.290 nan 0.000 0.411 268 M N -0.246 119.360 119.600 0.009 0.000 2.086 268 M HA -0.190 4.290 4.480 -0.000 0.000 0.261 268 M C 1.650 177.952 176.300 0.003 0.000 1.067 268 M CA 1.627 56.931 55.300 0.007 0.000 1.116 268 M CB -1.575 31.032 32.600 0.012 0.000 1.348 268 M HN 0.198 nan 8.290 nan 0.000 0.407 269 D N 0.949 121.350 120.400 0.002 0.000 2.133 269 D HA -0.163 4.477 4.640 -0.000 0.000 0.192 269 D C 1.953 178.249 176.300 -0.006 0.000 1.001 269 D CA 1.963 55.959 54.000 -0.005 0.000 0.844 269 D CB -0.308 40.487 40.800 -0.007 0.000 0.944 269 D HN 0.395 nan 8.370 nan 0.000 0.447 270 A N 0.245 123.064 122.820 -0.002 0.000 1.929 270 A HA -0.098 4.222 4.320 -0.000 0.000 0.216 270 A C 2.277 179.859 177.584 -0.004 0.000 1.176 270 A CA 1.194 53.229 52.037 -0.003 0.000 0.628 270 A CB -0.433 18.566 19.000 -0.001 0.000 0.816 270 A HN 0.153 nan 8.150 nan 0.000 0.444 271 M N -0.135 119.464 119.600 -0.002 0.000 2.132 271 M HA -0.026 4.454 4.480 -0.000 0.000 0.263 271 M C 2.036 178.333 176.300 -0.005 0.000 1.065 271 M CA 1.581 56.880 55.300 -0.002 0.000 1.122 271 M CB -0.544 32.056 32.600 -0.000 0.000 1.365 271 M HN 0.665 nan 8.290 nan 0.000 0.411 272 I N -2.680 117.887 120.570 -0.005 0.000 3.564 272 I HA 0.284 4.454 4.170 -0.000 0.000 0.294 272 I C 1.117 177.226 176.117 -0.013 0.000 1.289 272 I CA 0.664 61.959 61.300 -0.009 0.000 1.325 272 I CB -0.688 37.307 38.000 -0.008 0.000 1.039 272 I HN 0.478 nan 8.210 nan 0.000 0.474 273 G N 2.042 110.834 108.800 -0.013 0.000 2.148 273 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.254 273 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.254 273 G C 0.425 175.313 174.900 -0.020 0.000 0.981 273 G CA 0.542 45.632 45.100 -0.016 0.000 0.670 273 G HN 0.606 nan 8.290 nan 0.000 0.528 274 K N 0.000 120.388 120.400 -0.020 0.000 2.780 274 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 274 K CA 0.000 56.273 56.287 -0.023 0.000 0.838 274 K CB 0.000 32.486 32.500 -0.023 0.000 1.064 274 K HN 0.000 nan 8.250 nan 0.000 0.543