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 2otc_1_C DATA FIRST_RESID 1 DATA SEQUENCE SGFYHKHFLK LLDFTPAELN SLLQLAAKLK ADKKSGKEEA KLTGKNIALI DATA SEQUENCE FEKDSTRTRC SFEVAAYDQG ARVTYLGPSG SQIGHKESIK DTARVLGRMY DATA SEQUENCE DGIQYRGYGQ EIVETLAEYA RVPVWNGLTN EFHPTQLLAD LLTMQEHLPG DATA SEQUENCE KAFNEMTLVY AGDARNNMGN SMLEAAALTG LDLRLVAPQA CWPEAALVTE DATA SEQUENCE CRALAQQNGG NITLTEDVAK GVEGADFIYT DVWVSMGEAK EKWAERIALL DATA SEQUENCE REYQVNSKMM QLTGNPEVKF LHCLPAFHDD QTTLGKKMAE EFGLHGGMEV DATA SEQUENCE TDEVFESAAS IVFDQAENRM HTIKAVMVAT LSK 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.667 174.600 0.111 0.000 1.055 1 S CA 0.000 58.295 58.200 0.158 0.000 1.107 1 S CB 0.000 63.252 63.200 0.086 0.000 0.593 2 G N 0.489 109.259 108.800 -0.050 0.000 3.574 2 G HA2 0.441 4.401 3.960 -0.000 0.000 0.262 2 G HA3 0.441 4.401 3.960 -0.000 0.000 0.262 2 G C -0.245 174.581 174.900 -0.123 0.000 1.231 2 G CA 0.111 45.167 45.100 -0.073 0.000 1.608 2 G HN 0.262 nan 8.290 nan 0.000 0.628 3 F N -1.130 118.946 119.950 0.211 0.000 2.637 3 F HA 0.317 4.844 4.527 -0.000 0.000 0.284 3 F C 0.879 176.832 175.800 0.256 0.000 1.105 3 F CA -1.414 56.732 58.000 0.243 0.000 1.356 3 F CB -0.135 38.978 39.000 0.188 0.000 1.096 3 F HN 0.214 nan 8.300 nan 0.000 0.616 4 Y N 1.865 122.362 120.300 0.329 0.000 2.721 4 Y HA -0.013 4.537 4.550 -0.000 0.000 0.329 4 Y C 1.261 177.347 175.900 0.310 0.000 1.211 4 Y CA 0.357 58.626 58.100 0.282 0.000 1.512 4 Y CB -0.509 38.069 38.460 0.196 0.000 1.249 4 Y HN 0.276 nan 8.280 nan 0.000 0.549 5 H N 1.975 120.803 119.070 -0.404 0.000 3.047 5 H HA -0.226 4.330 4.556 -0.000 0.000 0.263 5 H C 0.060 175.280 175.328 -0.179 0.000 1.168 5 H CA 0.900 56.749 56.048 -0.332 0.000 1.152 5 H CB -0.390 29.145 29.762 -0.377 0.000 1.278 5 H HN 0.434 nan 8.280 nan 0.000 0.339 6 K N 1.036 121.479 120.400 0.072 0.000 2.185 6 K HA 0.224 4.544 4.320 -0.000 0.000 0.271 6 K C 0.378 177.035 176.600 0.095 0.000 1.013 6 K CA -0.230 56.106 56.287 0.083 0.000 0.943 6 K CB 0.573 33.284 32.500 0.352 0.000 0.998 6 K HN 0.188 nan 8.250 nan 0.000 0.468 7 H N 0.890 120.095 119.070 0.226 0.000 2.509 7 H HA 0.233 4.789 4.556 -0.000 0.000 0.359 7 H C -0.712 174.942 175.328 0.543 0.000 1.253 7 H CA -0.205 55.991 56.048 0.246 0.000 1.373 7 H CB 0.593 30.404 29.762 0.080 0.000 1.555 7 H HN 0.394 nan 8.280 nan 0.000 0.586 8 F N 2.010 122.291 119.950 0.551 0.000 2.691 8 F HA 0.220 4.747 4.527 -0.000 0.000 0.371 8 F C -0.222 175.805 175.800 0.377 0.000 1.159 8 F CA -0.264 58.062 58.000 0.544 0.000 1.174 8 F CB -0.161 39.132 39.000 0.488 0.000 1.419 8 F HN 0.287 nan 8.300 nan 0.000 0.514 9 L N 3.110 124.382 121.223 0.082 0.000 2.362 9 L HA 0.270 4.610 4.340 -0.000 0.000 0.204 9 L C 0.157 176.950 176.870 -0.129 0.000 1.060 9 L CA 0.161 55.011 54.840 0.016 0.000 0.827 9 L CB -0.031 42.023 42.059 -0.009 0.000 1.027 9 L HN 0.297 nan 8.230 nan 0.000 0.474 10 K N -1.076 119.149 120.400 -0.293 0.000 2.536 10 K HA 0.356 4.676 4.320 -0.000 0.000 0.269 10 K C 0.144 176.515 176.600 -0.382 0.000 0.965 10 K CA -0.773 55.240 56.287 -0.457 0.000 0.860 10 K CB 2.103 34.118 32.500 -0.808 0.000 1.423 10 K HN -0.181 nan 8.250 nan 0.000 0.438 11 L N 1.006 122.034 121.223 -0.325 0.000 2.141 11 L HA -0.074 4.266 4.340 -0.000 0.000 0.209 11 L C 1.935 178.789 176.870 -0.025 0.000 1.094 11 L CA 1.124 55.889 54.840 -0.125 0.000 0.763 11 L CB -0.351 41.650 42.059 -0.096 0.000 0.908 11 L HN 0.604 nan 8.230 nan 0.000 0.437 12 L N -0.270 120.856 121.223 -0.162 0.000 2.633 12 L HA -0.148 4.192 4.340 -0.000 0.000 0.235 12 L C 0.961 177.732 176.870 -0.165 0.000 1.163 12 L CA 0.306 55.068 54.840 -0.131 0.000 0.859 12 L CB -0.413 41.548 42.059 -0.163 0.000 0.973 12 L HN 0.228 nan 8.230 nan 0.000 0.451 13 D N -0.538 119.711 120.400 -0.252 0.000 2.328 13 D HA 0.097 4.737 4.640 -0.000 0.000 0.226 13 D C -0.157 175.689 176.300 -0.757 0.000 1.066 13 D CA 0.555 54.277 54.000 -0.462 0.000 0.861 13 D CB 0.093 40.565 40.800 -0.547 0.000 0.912 13 D HN 0.052 nan 8.370 nan 0.000 0.521 14 F N 0.039 119.951 119.950 -0.063 0.000 2.563 14 F HA 0.284 4.811 4.527 -0.000 0.000 0.316 14 F C 0.928 176.715 175.800 -0.022 0.000 1.076 14 F CA -1.260 56.731 58.000 -0.015 0.000 0.921 14 F CB 1.234 40.279 39.000 0.075 0.000 1.209 14 F HN -0.363 nan 8.300 nan 0.000 0.462 15 T N -0.847 113.808 114.554 0.167 0.000 2.868 15 T HA 0.240 4.590 4.350 -0.000 0.000 0.292 15 T C -2.144 172.629 174.700 0.121 0.000 1.028 15 T CA -1.621 60.534 62.100 0.092 0.000 1.059 15 T CB 1.260 70.154 68.868 0.044 0.000 0.991 15 T HN 0.264 nan 8.240 nan 0.000 0.531 16 P HA -0.105 nan 4.420 nan 0.000 0.216 16 P C 1.663 179.022 177.300 0.099 0.000 1.150 16 P CA 1.567 64.715 63.100 0.081 0.000 0.843 16 P CB -0.269 31.468 31.700 0.062 0.000 0.787 17 A N -0.368 122.505 122.820 0.089 0.000 1.933 17 A HA -0.231 4.089 4.320 -0.000 0.000 0.218 17 A C 2.152 179.816 177.584 0.132 0.000 1.175 17 A CA 1.632 53.724 52.037 0.093 0.000 0.628 17 A CB -1.099 17.939 19.000 0.063 0.000 0.814 17 A HN 0.179 nan 8.150 nan 0.000 0.444 18 E N -0.815 119.476 120.200 0.151 0.000 2.072 18 E HA -0.166 4.184 4.350 -0.000 0.000 0.191 18 E C 1.958 178.774 176.600 0.360 0.000 0.985 18 E CA 1.156 57.706 56.400 0.250 0.000 0.801 18 E CB -0.240 29.591 29.700 0.218 0.000 0.750 18 E HN 0.511 nan 8.360 nan 0.000 0.452 19 L N 1.647 123.006 121.223 0.227 0.000 2.079 19 L HA -0.185 4.155 4.340 -0.000 0.000 0.210 19 L C 1.773 178.703 176.870 0.101 0.000 1.081 19 L CA 1.673 56.592 54.840 0.130 0.000 0.752 19 L CB -0.372 41.738 42.059 0.086 0.000 0.896 19 L HN 0.087 nan 8.230 nan 0.000 0.433 20 N N -1.410 117.367 118.700 0.127 0.000 2.270 20 N HA -0.158 4.582 4.740 -0.000 0.000 0.181 20 N C 1.926 177.498 175.510 0.105 0.000 1.016 20 N CA 1.146 54.272 53.050 0.125 0.000 0.870 20 N CB 0.208 38.775 38.487 0.133 0.000 0.979 20 N HN 0.434 nan 8.380 nan 0.000 0.431 21 S N 0.676 116.457 115.700 0.136 0.000 2.368 21 S HA -0.059 4.411 4.470 -0.000 0.000 0.224 21 S C 1.928 176.556 174.600 0.046 0.000 1.029 21 S CA 0.525 58.805 58.200 0.134 0.000 0.988 21 S CB -0.183 63.175 63.200 0.263 0.000 0.838 21 S HN 0.181 nan 8.310 nan 0.000 0.462 22 L N 1.266 122.492 121.223 0.006 0.000 2.017 22 L HA 0.063 4.403 4.340 -0.000 0.000 0.208 22 L C 2.147 178.930 176.870 -0.145 0.000 1.073 22 L CA 1.530 56.250 54.840 -0.201 0.000 0.745 22 L CB -0.964 40.932 42.059 -0.272 0.000 0.894 22 L HN 0.319 nan 8.230 nan 0.000 0.432 23 L N -0.705 120.482 121.223 -0.060 0.000 2.079 23 L HA -0.251 4.088 4.340 -0.000 0.000 0.210 23 L C 2.628 179.485 176.870 -0.023 0.000 1.081 23 L CA 1.780 56.603 54.840 -0.027 0.000 0.752 23 L CB -0.721 41.368 42.059 0.052 0.000 0.896 23 L HN 0.492 nan 8.230 nan 0.000 0.433 24 Q N -1.199 118.595 119.800 -0.009 0.000 2.079 24 Q HA -0.222 4.118 4.340 -0.000 0.000 0.200 24 Q C 2.238 178.213 176.000 -0.042 0.000 0.974 24 Q CA 1.610 57.406 55.803 -0.013 0.000 0.840 24 Q CB -0.167 28.577 28.738 0.011 0.000 0.898 24 Q HN 0.433 nan 8.270 nan 0.000 0.430 25 L N 0.728 121.913 121.223 -0.065 0.000 2.046 25 L HA -0.087 4.253 4.340 -0.000 0.000 0.208 25 L C 2.182 178.990 176.870 -0.102 0.000 1.077 25 L CA 2.205 56.993 54.840 -0.087 0.000 0.747 25 L CB -0.883 41.099 42.059 -0.127 0.000 0.896 25 L HN 0.220 nan 8.230 nan 0.000 0.432 26 A N -0.206 122.542 122.820 -0.120 0.000 1.883 26 A HA -0.159 4.161 4.320 -0.000 0.000 0.217 26 A C 2.479 180.003 177.584 -0.101 0.000 1.186 26 A CA 2.086 54.054 52.037 -0.114 0.000 0.624 26 A CB -1.310 17.620 19.000 -0.117 0.000 0.822 26 A HN 0.607 nan 8.150 nan 0.000 0.444 27 A N -0.386 122.380 122.820 -0.089 0.000 1.933 27 A HA -0.174 4.146 4.320 -0.000 0.000 0.218 27 A C 2.138 179.661 177.584 -0.103 0.000 1.175 27 A CA 2.031 54.010 52.037 -0.097 0.000 0.628 27 A CB -0.433 18.530 19.000 -0.061 0.000 0.814 27 A HN 0.603 nan 8.150 nan 0.000 0.444 28 K N -0.792 119.560 120.400 -0.080 0.000 2.001 28 K HA -0.105 4.215 4.320 -0.000 0.000 0.208 28 K C 1.786 178.341 176.600 -0.076 0.000 1.048 28 K CA 1.354 57.600 56.287 -0.068 0.000 0.932 28 K CB -0.314 32.155 32.500 -0.050 0.000 0.715 28 K HN 0.264 nan 8.250 nan 0.000 0.437 29 L N 2.174 123.351 121.223 -0.076 0.000 2.127 29 L HA -0.170 4.170 4.340 -0.000 0.000 0.211 29 L C 2.449 179.276 176.870 -0.072 0.000 1.089 29 L CA 1.713 56.517 54.840 -0.059 0.000 0.757 29 L CB -0.658 41.369 42.059 -0.053 0.000 0.899 29 L HN 0.257 nan 8.230 nan 0.000 0.434 30 K N -0.748 119.539 120.400 -0.188 0.000 2.002 30 K HA -0.170 4.150 4.320 -0.000 0.000 0.209 30 K C 2.071 178.524 176.600 -0.244 0.000 1.048 30 K CA 1.412 57.426 56.287 -0.454 0.000 0.930 30 K CB -0.146 31.929 32.500 -0.708 0.000 0.714 30 K HN 0.263 nan 8.250 nan 0.000 0.438 31 A N 1.301 124.019 122.820 -0.171 0.000 1.933 31 A HA -0.190 4.130 4.320 -0.000 0.000 0.218 31 A C 1.637 179.181 177.584 -0.067 0.000 1.175 31 A CA 2.123 54.097 52.037 -0.106 0.000 0.628 31 A CB -0.651 18.298 19.000 -0.085 0.000 0.814 31 A HN 0.437 nan 8.150 nan 0.000 0.444 32 D N -0.721 119.646 120.400 -0.056 0.000 2.144 32 D HA -0.113 4.527 4.640 -0.000 0.000 0.199 32 D C 1.932 178.221 176.300 -0.018 0.000 0.984 32 D CA 1.410 55.392 54.000 -0.031 0.000 0.834 32 D CB -0.132 40.653 40.800 -0.025 0.000 0.955 32 D HN 0.538 nan 8.370 nan 0.000 0.465 33 K N 0.600 120.994 120.400 -0.011 0.000 2.097 33 K HA -0.081 4.239 4.320 -0.000 0.000 0.205 33 K C 1.739 178.345 176.600 0.010 0.000 1.050 33 K CA 0.919 57.215 56.287 0.016 0.000 0.938 33 K CB 0.192 32.730 32.500 0.062 0.000 0.718 33 K HN -0.007 nan 8.250 nan 0.000 0.442 34 K N -0.187 120.208 120.400 -0.007 0.000 2.097 34 K HA -0.026 4.294 4.320 -0.000 0.000 0.205 34 K C 1.997 178.591 176.600 -0.011 0.000 1.050 34 K CA 1.272 57.554 56.287 -0.008 0.000 0.938 34 K CB 0.042 32.527 32.500 -0.026 0.000 0.718 34 K HN -0.016 nan 8.250 nan 0.000 0.442 35 S N -0.391 115.299 115.700 -0.017 0.000 2.515 35 S HA 0.010 4.480 4.470 -0.000 0.000 0.231 35 S C 1.261 175.856 174.600 -0.008 0.000 0.987 35 S CA 0.839 59.031 58.200 -0.014 0.000 0.936 35 S CB 0.166 63.355 63.200 -0.019 0.000 0.766 35 S HN 0.628 nan 8.310 nan 0.000 0.528 36 G N 1.593 110.391 108.800 -0.004 0.000 2.162 36 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.260 36 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.260 36 G C 0.514 175.414 174.900 -0.000 0.000 0.976 36 G CA 0.312 45.413 45.100 0.000 0.000 0.655 36 G HN 0.406 nan 8.290 nan 0.000 0.533 37 K N 0.789 121.187 120.400 -0.004 0.000 2.596 37 K HA 0.184 4.504 4.320 -0.000 0.000 0.211 37 K C 0.617 177.215 176.600 -0.003 0.000 1.046 37 K CA -0.200 56.085 56.287 -0.004 0.000 1.202 37 K CB 0.358 32.853 32.500 -0.008 0.000 0.925 37 K HN 0.713 nan 8.250 nan 0.000 0.486 38 E N 2.195 122.396 120.200 0.001 0.000 2.265 38 E HA -0.036 4.314 4.350 -0.000 0.000 0.272 38 E C -0.743 175.860 176.600 0.006 0.000 1.067 38 E CA 0.050 56.452 56.400 0.002 0.000 0.900 38 E CB 0.455 30.160 29.700 0.008 0.000 1.017 38 E HN 0.113 nan 8.360 nan 0.000 0.431 39 E N 3.474 123.677 120.200 0.004 0.000 2.130 39 E HA 0.303 4.653 4.350 -0.000 0.000 0.284 39 E C -1.039 175.568 176.600 0.012 0.000 1.018 39 E CA -0.649 55.756 56.400 0.008 0.000 0.817 39 E CB 0.925 30.629 29.700 0.006 0.000 1.078 39 E HN 0.587 nan 8.360 nan 0.000 0.396 40 A N 4.690 127.522 122.820 0.019 0.000 2.520 40 A HA 0.048 4.368 4.320 -0.000 0.000 0.245 40 A C 0.591 178.193 177.584 0.030 0.000 1.072 40 A CA 0.071 52.124 52.037 0.027 0.000 0.761 40 A CB 0.550 19.572 19.000 0.036 0.000 1.004 40 A HN 0.715 nan 8.150 nan 0.000 0.499 41 K N 1.385 121.805 120.400 0.033 0.000 2.424 41 K HA 0.323 4.643 4.320 -0.000 0.000 0.198 41 K C 0.805 177.442 176.600 0.062 0.000 1.190 41 K CA 0.625 56.937 56.287 0.042 0.000 0.935 41 K CB 0.181 32.701 32.500 0.034 0.000 1.087 41 K HN 0.650 nan 8.250 nan 0.000 0.524 42 L N 1.866 123.127 121.223 0.064 0.000 2.715 42 L HA 0.184 4.524 4.340 -0.000 0.000 0.238 42 L C -0.157 176.769 176.870 0.093 0.000 1.212 42 L CA -0.169 54.724 54.840 0.088 0.000 1.017 42 L CB -0.356 41.753 42.059 0.085 0.000 1.269 42 L HN -0.020 nan 8.230 nan 0.000 0.452 43 T N 0.931 115.533 114.554 0.080 0.000 2.905 43 T HA 0.157 4.507 4.350 -0.000 0.000 0.299 43 T C 1.278 176.028 174.700 0.084 0.000 1.024 43 T CA 1.181 63.328 62.100 0.078 0.000 1.151 43 T CB 0.747 69.651 68.868 0.061 0.000 0.987 43 T HN 0.713 nan 8.240 nan 0.000 0.535 44 G N 2.801 111.653 108.800 0.087 0.000 2.155 44 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.257 44 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.257 44 G C 0.110 175.067 174.900 0.096 0.000 0.983 44 G CA -0.084 45.065 45.100 0.082 0.000 0.676 44 G HN 0.580 nan 8.290 nan 0.000 0.528 45 K N 0.748 121.220 120.400 0.119 0.000 2.156 45 K HA 0.393 4.713 4.320 -0.000 0.000 0.271 45 K C -0.086 176.614 176.600 0.166 0.000 0.995 45 K CA -0.621 55.751 56.287 0.141 0.000 0.890 45 K CB 0.937 33.535 32.500 0.163 0.000 1.073 45 K HN 0.242 nan 8.250 nan 0.000 0.454 46 N N 2.811 121.617 118.700 0.178 0.000 2.400 46 N HA 0.445 5.185 4.740 -0.000 0.000 0.288 46 N C -0.390 175.369 175.510 0.415 0.000 1.024 46 N CA -0.465 52.734 53.050 0.248 0.000 0.894 46 N CB 1.633 40.194 38.487 0.123 0.000 1.173 46 N HN 0.370 nan 8.380 nan 0.000 0.487 47 I N 1.159 121.982 120.570 0.421 0.000 2.436 47 I HA 0.413 4.583 4.170 -0.000 0.000 0.289 47 I C 0.086 176.235 176.117 0.054 0.000 1.010 47 I CA -0.891 60.597 61.300 0.312 0.000 1.098 47 I CB 1.841 40.034 38.000 0.323 0.000 1.266 47 I HN 0.411 nan 8.210 nan 0.000 0.434 48 A N 7.438 129.993 122.820 -0.441 0.000 2.316 48 A HA 0.796 5.116 4.320 -0.000 0.000 0.284 48 A C -0.527 176.914 177.584 -0.239 0.000 1.115 48 A CA -0.328 51.316 52.037 -0.656 0.000 0.812 48 A CB 0.475 18.811 19.000 -1.106 0.000 1.064 48 A HN 0.731 nan 8.150 nan 0.000 0.489 49 L N 3.650 124.816 121.223 -0.096 0.000 2.401 49 L HA 0.345 4.685 4.340 -0.000 0.000 0.263 49 L C -0.830 176.076 176.870 0.060 0.000 1.004 49 L CA -0.115 54.741 54.840 0.027 0.000 0.881 49 L CB 0.839 43.081 42.059 0.304 0.000 1.219 49 L HN 0.595 nan 8.230 nan 0.000 0.441 50 I N 2.785 123.290 120.570 -0.109 0.000 2.436 50 I HA 0.146 4.316 4.170 -0.000 0.000 0.289 50 I C -0.565 175.374 176.117 -0.297 0.000 1.083 50 I CA 0.304 61.543 61.300 -0.102 0.000 1.372 50 I CB 0.330 38.338 38.000 0.014 0.000 1.408 50 I HN 0.341 nan 8.210 nan 0.000 0.516 51 F N 5.415 125.275 119.950 -0.151 0.000 2.427 51 F HA 0.302 4.829 4.527 -0.000 0.000 0.348 51 F C 1.181 176.901 175.800 -0.133 0.000 1.125 51 F CA -0.380 57.541 58.000 -0.131 0.000 0.989 51 F CB 1.358 40.404 39.000 0.077 0.000 1.165 51 F HN 0.481 nan 8.300 nan 0.000 0.442 52 E N 1.935 122.063 120.200 -0.119 0.000 2.431 52 E HA 0.086 4.436 4.350 -0.000 0.000 0.200 52 E C 0.086 176.686 176.600 0.000 0.000 0.995 52 E CA 0.338 56.743 56.400 0.010 0.000 0.915 52 E CB 0.639 30.395 29.700 0.094 0.000 0.930 52 E HN 0.507 nan 8.360 nan 0.000 0.496 53 K N 0.979 121.321 120.400 -0.097 0.000 2.238 53 K HA 0.210 4.530 4.320 -0.000 0.000 0.239 53 K C -0.471 176.182 176.600 0.088 0.000 0.987 53 K CA -0.852 55.388 56.287 -0.078 0.000 0.857 53 K CB 1.323 33.680 32.500 -0.237 0.000 1.154 53 K HN -0.135 nan 8.250 nan 0.000 0.439 54 D N 0.548 120.991 120.400 0.071 0.000 2.363 54 D HA 0.107 4.747 4.640 -0.000 0.000 0.240 54 D C -0.316 176.040 176.300 0.092 0.000 1.236 54 D CA 0.522 54.572 54.000 0.083 0.000 0.927 54 D CB 1.276 42.109 40.800 0.055 0.000 1.150 54 D HN 0.281 nan 8.370 nan 0.000 0.458 55 S N -1.362 114.351 115.700 0.021 0.000 2.579 55 S HA 0.277 4.747 4.470 -0.000 0.000 0.290 55 S C -0.036 174.515 174.600 -0.081 0.000 1.123 55 S CA -0.573 57.634 58.200 0.011 0.000 0.894 55 S CB 1.297 64.561 63.200 0.107 0.000 1.095 55 S HN 0.338 nan 8.310 nan 0.000 0.450 56 T N 3.998 118.534 114.554 -0.030 0.000 3.234 56 T HA 0.199 4.549 4.350 -0.000 0.000 0.235 56 T C 1.803 176.487 174.700 -0.028 0.000 0.971 56 T CA 0.222 62.291 62.100 -0.052 0.000 1.292 56 T CB -0.302 68.557 68.868 -0.016 0.000 0.994 56 T HN 0.570 nan 8.240 nan 0.000 0.412 57 R N 1.144 121.658 120.500 0.024 0.000 2.103 57 R HA -0.089 4.251 4.340 -0.000 0.000 0.234 57 R C 2.708 179.049 176.300 0.068 0.000 1.132 57 R CA 2.160 58.283 56.100 0.039 0.000 0.925 57 R CB -1.034 29.302 30.300 0.061 0.000 0.842 57 R HN 0.285 nan 8.270 nan 0.000 0.430 58 T N 0.747 115.395 114.554 0.157 0.000 2.665 58 T HA -0.248 4.102 4.350 -0.000 0.000 0.268 58 T C 1.756 176.682 174.700 0.377 0.000 1.035 58 T CA 1.968 64.246 62.100 0.298 0.000 1.151 58 T CB -0.302 68.823 68.868 0.428 0.000 0.862 58 T HN 0.270 nan 8.240 nan 0.000 0.438 59 R N 0.878 121.474 120.500 0.160 0.000 2.070 59 R HA -0.041 4.298 4.340 -0.000 0.000 0.232 59 R C 2.502 178.787 176.300 -0.024 0.000 1.138 59 R CA 2.007 58.059 56.100 -0.080 0.000 0.936 59 R CB -1.305 28.596 30.300 -0.664 0.000 0.839 59 R HN 0.392 nan 8.270 nan 0.000 0.429 60 C N 0.348 119.602 119.300 -0.075 0.000 2.413 60 C HA -0.054 4.406 4.460 -0.000 0.000 0.276 60 C C 2.860 177.815 174.990 -0.058 0.000 1.248 60 C CA 1.345 60.321 59.018 -0.070 0.000 1.742 60 C CB -1.069 26.634 27.740 -0.062 0.000 2.017 60 C HN 0.658 nan 8.230 nan 0.000 0.481 61 S N 0.352 116.022 115.700 -0.049 0.000 2.359 61 S HA -0.174 4.296 4.470 -0.000 0.000 0.224 61 S C 1.486 175.965 174.600 -0.202 0.000 1.035 61 S CA 1.661 59.775 58.200 -0.144 0.000 1.018 61 S CB -0.496 62.606 63.200 -0.163 0.000 0.876 61 S HN 0.571 nan 8.310 nan 0.000 0.448 62 F N 1.896 121.798 119.950 -0.080 0.000 2.171 62 F HA -0.067 4.460 4.527 -0.000 0.000 0.300 62 F C 2.514 178.201 175.800 -0.188 0.000 1.090 62 F CA 1.051 58.995 58.000 -0.094 0.000 1.293 62 F CB -0.269 38.754 39.000 0.038 0.000 1.013 62 F HN 0.237 nan 8.300 nan 0.000 0.486 63 E N -0.522 119.644 120.200 -0.057 0.000 2.015 63 E HA -0.191 4.159 4.350 -0.000 0.000 0.191 63 E C 2.442 178.703 176.600 -0.564 0.000 0.991 63 E CA 1.522 57.695 56.400 -0.378 0.000 0.802 63 E CB -0.885 28.666 29.700 -0.249 0.000 0.759 63 E HN 0.296 nan 8.360 nan 0.000 0.447 64 V N 1.355 121.135 119.914 -0.223 0.000 2.358 64 V HA -0.195 3.925 4.120 -0.000 0.000 0.246 64 V C 2.235 178.263 176.094 -0.111 0.000 1.047 64 V CA 2.096 64.352 62.300 -0.073 0.000 1.035 64 V CB -0.382 31.425 31.823 -0.027 0.000 0.658 64 V HN 0.280 nan 8.190 nan 0.000 0.452 65 A N -0.031 122.679 122.820 -0.183 0.000 1.940 65 A HA -0.069 4.251 4.320 -0.000 0.000 0.219 65 A C 2.436 179.938 177.584 -0.137 0.000 1.176 65 A CA 2.340 54.267 52.037 -0.184 0.000 0.631 65 A CB -1.020 17.802 19.000 -0.296 0.000 0.814 65 A HN 0.907 nan 8.150 nan 0.000 0.446 66 A N -1.337 121.383 122.820 -0.167 0.000 1.898 66 A HA -0.003 4.317 4.320 -0.000 0.000 0.216 66 A C 2.059 179.647 177.584 0.007 0.000 1.181 66 A CA 1.458 53.438 52.037 -0.095 0.000 0.620 66 A CB -0.762 18.161 19.000 -0.128 0.000 0.819 66 A HN 0.526 nan 8.150 nan 0.000 0.442 67 Y N 1.024 121.342 120.300 0.029 0.000 2.274 67 Y HA -0.158 4.391 4.550 -0.000 0.000 0.290 67 Y C 2.123 178.031 175.900 0.013 0.000 1.145 67 Y CA 0.862 58.978 58.100 0.026 0.000 1.203 67 Y CB -0.724 37.747 38.460 0.018 0.000 0.984 67 Y HN 0.342 nan 8.280 nan 0.000 0.533 68 D N -0.581 119.904 120.400 0.142 0.000 2.117 68 D HA -0.139 4.501 4.640 -0.000 0.000 0.198 68 D C 1.756 178.091 176.300 0.058 0.000 0.982 68 D CA 1.081 55.127 54.000 0.077 0.000 0.828 68 D CB -0.286 40.533 40.800 0.032 0.000 0.967 68 D HN 0.233 nan 8.370 nan 0.000 0.464 69 Q N -0.384 119.443 119.800 0.045 0.000 2.466 69 Q HA 0.207 4.547 4.340 -0.000 0.000 0.210 69 Q C 0.872 176.912 176.000 0.067 0.000 0.961 69 Q CA 0.557 56.383 55.803 0.038 0.000 0.953 69 Q CB -0.124 28.620 28.738 0.010 0.000 1.011 69 Q HN 0.321 nan 8.270 nan 0.000 0.516 70 G N -1.393 107.464 108.800 0.095 0.000 2.143 70 G HA2 -0.261 3.698 3.960 -0.000 0.000 0.248 70 G HA3 -0.261 3.698 3.960 -0.000 0.000 0.248 70 G C 0.139 175.116 174.900 0.128 0.000 0.991 70 G CA 0.198 45.360 45.100 0.104 0.000 0.689 70 G HN 0.632 nan 8.290 nan 0.000 0.522 71 A N -0.840 122.069 122.820 0.148 0.000 2.282 71 A HA 0.950 5.270 4.320 -0.000 0.000 0.319 71 A C 0.421 178.143 177.584 0.230 0.000 1.121 71 A CA -0.300 51.836 52.037 0.164 0.000 0.836 71 A CB 0.899 19.985 19.000 0.144 0.000 1.146 71 A HN 0.434 nan 8.150 nan 0.000 0.494 72 R N -0.861 119.776 120.500 0.229 0.000 2.828 72 R HA 0.728 5.068 4.340 -0.000 0.000 0.264 72 R C -1.044 175.414 176.300 0.262 0.000 1.022 72 R CA -0.446 55.830 56.100 0.293 0.000 1.021 72 R CB 1.810 32.254 30.300 0.240 0.000 1.163 72 R HN 0.444 nan 8.270 nan 0.000 0.494 73 V N 0.254 120.339 119.914 0.285 0.000 2.823 73 V HA 0.547 4.667 4.120 -0.000 0.000 0.312 73 V C -0.836 175.409 176.094 0.251 0.000 1.072 73 V CA -0.549 61.884 62.300 0.221 0.000 0.937 73 V CB 2.625 34.497 31.823 0.082 0.000 1.013 73 V HN 0.768 nan 8.190 nan 0.000 0.430 74 T N 3.705 118.390 114.554 0.218 0.000 2.864 74 T HA 0.341 4.691 4.350 -0.000 0.000 0.299 74 T C -1.221 173.583 174.700 0.173 0.000 1.011 74 T CA -0.179 62.044 62.100 0.205 0.000 0.975 74 T CB 0.495 69.509 68.868 0.243 0.000 0.962 74 T HN 0.512 nan 8.240 nan 0.000 0.448 75 Y N 5.613 125.958 120.300 0.075 0.000 2.425 75 Y HA 0.441 4.991 4.550 -0.000 0.000 0.347 75 Y C -0.836 175.104 175.900 0.068 0.000 0.976 75 Y CA -1.617 56.523 58.100 0.068 0.000 1.190 75 Y CB 0.320 38.800 38.460 0.034 0.000 1.136 75 Y HN 0.348 nan 8.280 nan 0.000 0.517 76 L N 7.956 128.997 121.223 -0.304 0.000 2.352 76 L HA 0.382 4.722 4.340 -0.000 0.000 0.272 76 L C 1.012 177.577 176.870 -0.509 0.000 1.109 76 L CA -0.293 54.352 54.840 -0.325 0.000 0.952 76 L CB -0.222 41.753 42.059 -0.141 0.000 1.314 76 L HN 0.887 nan 8.230 nan 0.000 0.427 77 G N 3.910 112.167 108.800 -0.905 0.000 2.683 77 G HA2 0.305 4.265 3.960 -0.000 0.000 0.260 77 G HA3 0.305 4.265 3.960 -0.000 0.000 0.260 77 G C -2.239 172.561 174.900 -0.166 0.000 1.238 77 G CA -0.684 44.013 45.100 -0.672 0.000 0.934 77 G HN 0.435 nan 8.290 nan 0.000 0.534 78 P HA 0.119 nan 4.420 nan 0.000 0.264 78 P C -0.345 176.975 177.300 0.033 0.000 1.229 78 P CA 0.304 63.433 63.100 0.050 0.000 0.780 78 P CB 0.364 32.122 31.700 0.097 0.000 0.808 79 S N 2.584 118.302 115.700 0.030 0.000 3.459 79 S HA -0.045 4.425 4.470 -0.000 0.000 0.622 79 S C 0.989 175.593 174.600 0.006 0.000 0.790 79 S CA 0.880 59.095 58.200 0.025 0.000 1.329 79 S CB -1.447 61.777 63.200 0.040 0.000 1.315 79 S HN 0.936 nan 8.310 nan 0.000 0.683 80 G N 1.657 110.454 108.800 -0.005 0.000 4.187 80 G HA2 0.270 4.230 3.960 -0.000 0.000 0.174 80 G HA3 0.270 4.230 3.960 -0.000 0.000 0.174 80 G C -0.005 174.890 174.900 -0.008 0.000 0.947 80 G CA 0.483 45.577 45.100 -0.011 0.000 0.940 80 G HN 0.833 nan 8.290 nan 0.000 0.410 81 S N 0.449 116.140 115.700 -0.015 0.000 2.718 81 S HA 0.441 4.911 4.470 -0.000 0.000 0.292 81 S C 0.811 175.410 174.600 -0.002 0.000 1.125 81 S CA -0.577 57.618 58.200 -0.009 0.000 1.013 81 S CB 1.278 64.467 63.200 -0.018 0.000 1.192 81 S HN 0.130 nan 8.310 nan 0.000 0.535 82 Q N -0.044 119.752 119.800 -0.007 0.000 2.389 82 Q HA 0.074 4.414 4.340 -0.000 0.000 0.204 82 Q C 1.767 177.751 176.000 -0.027 0.000 0.944 82 Q CA 0.303 56.097 55.803 -0.016 0.000 0.908 82 Q CB -0.512 28.210 28.738 -0.026 0.000 1.002 82 Q HN 0.612 nan 8.270 nan 0.000 0.493 83 I N 1.289 121.849 120.570 -0.016 0.000 2.567 83 I HA -0.114 4.056 4.170 -0.000 0.000 0.257 83 I C 1.912 178.078 176.117 0.082 0.000 1.184 83 I CA 1.202 62.499 61.300 -0.005 0.000 1.451 83 I CB -0.661 37.348 38.000 0.016 0.000 1.089 83 I HN 0.127 nan 8.210 nan 0.000 0.441 84 G N -0.223 108.631 108.800 0.091 0.000 2.547 84 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.221 84 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.221 84 G C 0.270 175.326 174.900 0.260 0.000 1.140 84 G CA 1.366 46.550 45.100 0.140 0.000 0.760 84 G HN 0.664 nan 8.290 nan 0.000 0.583 85 H N -2.153 116.920 119.070 0.005 0.000 6.223 85 H HA -0.023 4.533 4.556 -0.000 0.000 0.881 85 H C -0.001 175.320 175.328 -0.011 0.000 1.981 85 H CA 0.573 56.617 56.048 -0.008 0.000 1.408 85 H CB -0.512 29.241 29.762 -0.015 0.000 4.658 85 H HN 0.361 nan 8.280 nan 0.000 0.682 86 K N 2.476 122.852 120.400 -0.040 0.000 2.343 86 K HA 0.046 4.366 4.320 -0.000 0.000 0.168 86 K C -0.659 175.880 176.600 -0.103 0.000 1.857 86 K CA 0.234 56.496 56.287 -0.041 0.000 1.014 86 K CB 1.056 33.544 32.500 -0.019 0.000 1.735 86 K HN 0.519 nan 8.250 nan 0.000 0.527 87 E N 0.504 120.579 120.200 -0.208 0.000 2.343 87 E HA 0.311 4.661 4.350 -0.000 0.000 0.278 87 E C -1.376 175.024 176.600 -0.332 0.000 0.910 87 E CA -0.598 55.677 56.400 -0.208 0.000 0.757 87 E CB 2.092 31.706 29.700 -0.145 0.000 1.218 87 E HN 0.069 nan 8.360 nan 0.000 0.435 88 S N 3.553 119.112 115.700 -0.235 0.000 2.558 88 S HA 0.000 4.470 4.470 -0.000 0.000 0.288 88 S C 1.732 176.203 174.600 -0.216 0.000 1.318 88 S CA -0.418 57.648 58.200 -0.224 0.000 1.056 88 S CB 0.288 63.383 63.200 -0.174 0.000 0.853 88 S HN 0.514 nan 8.310 nan 0.000 0.505 89 I N 2.186 122.650 120.570 -0.177 0.000 2.361 89 I HA -0.126 4.044 4.170 -0.000 0.000 0.251 89 I C 1.978 178.005 176.117 -0.150 0.000 1.133 89 I CA 1.518 62.737 61.300 -0.133 0.000 1.413 89 I CB -1.229 36.715 38.000 -0.092 0.000 1.073 89 I HN 0.658 nan 8.210 nan 0.000 0.424 90 K N 1.345 121.623 120.400 -0.204 0.000 2.063 90 K HA -0.212 4.108 4.320 -0.000 0.000 0.208 90 K C 1.691 178.127 176.600 -0.274 0.000 1.048 90 K CA 2.109 58.186 56.287 -0.350 0.000 0.928 90 K CB 0.009 32.206 32.500 -0.505 0.000 0.713 90 K HN 0.291 nan 8.250 nan 0.000 0.442 91 D N -0.185 120.093 120.400 -0.204 0.000 2.117 91 D HA -0.101 4.539 4.640 -0.000 0.000 0.198 91 D C 1.838 178.079 176.300 -0.097 0.000 0.982 91 D CA 1.335 55.250 54.000 -0.142 0.000 0.828 91 D CB -0.542 40.184 40.800 -0.122 0.000 0.967 91 D HN 0.224 nan 8.370 nan 0.000 0.464 92 T N 0.900 115.393 114.554 -0.102 0.000 2.720 92 T HA -0.166 4.184 4.350 -0.000 0.000 0.268 92 T C 1.983 176.656 174.700 -0.045 0.000 1.037 92 T CA 1.641 63.699 62.100 -0.069 0.000 1.144 92 T CB -0.310 68.511 68.868 -0.078 0.000 0.864 92 T HN 0.207 nan 8.240 nan 0.000 0.444 93 A N 1.882 124.668 122.820 -0.056 0.000 1.845 93 A HA -0.136 4.184 4.320 -0.000 0.000 0.215 93 A C 2.343 179.932 177.584 0.008 0.000 1.195 93 A CA 1.556 53.578 52.037 -0.026 0.000 0.616 93 A CB -0.593 18.408 19.000 0.001 0.000 0.832 93 A HN 0.425 nan 8.150 nan 0.000 0.443 94 R N -0.751 119.753 120.500 0.006 0.000 2.159 94 R HA -0.083 4.257 4.340 -0.000 0.000 0.237 94 R C 1.943 178.256 176.300 0.022 0.000 1.131 94 R CA 1.284 57.399 56.100 0.025 0.000 0.982 94 R CB -0.487 29.815 30.300 0.003 0.000 0.868 94 R HN 0.430 nan 8.270 nan 0.000 0.453 95 V N 1.115 121.036 119.914 0.012 0.000 2.273 95 V HA -0.175 3.945 4.120 -0.000 0.000 0.242 95 V C 2.247 178.382 176.094 0.069 0.000 1.035 95 V CA 1.461 63.778 62.300 0.029 0.000 1.013 95 V CB -0.322 31.511 31.823 0.016 0.000 0.652 95 V HN 0.251 nan 8.190 nan 0.000 0.452 96 L N 0.557 121.831 121.223 0.085 0.000 2.127 96 L HA -0.112 4.228 4.340 -0.000 0.000 0.211 96 L C 2.579 179.567 176.870 0.196 0.000 1.089 96 L CA 1.670 56.619 54.840 0.181 0.000 0.757 96 L CB -1.160 40.945 42.059 0.077 0.000 0.899 96 L HN 0.508 nan 8.230 nan 0.000 0.434 97 G N -0.322 108.535 108.800 0.096 0.000 2.448 97 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.219 97 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.219 97 G C 1.692 176.635 174.900 0.071 0.000 1.127 97 G CA 0.171 45.317 45.100 0.076 0.000 0.766 97 G HN 0.189 nan 8.290 nan 0.000 0.552 98 R N -0.413 120.124 120.500 0.061 0.000 2.189 98 R HA 0.214 4.554 4.340 -0.000 0.000 0.218 98 R C 2.227 178.530 176.300 0.005 0.000 1.074 98 R CA 0.620 56.740 56.100 0.034 0.000 0.991 98 R CB -0.315 30.000 30.300 0.026 0.000 0.883 98 R HN 0.453 nan 8.270 nan 0.000 0.457 99 M N -1.645 117.954 119.600 -0.002 0.000 2.730 99 M HA 0.128 4.608 4.480 -0.000 0.000 0.258 99 M C -0.021 176.094 176.300 -0.308 0.000 1.279 99 M CA 0.589 55.782 55.300 -0.179 0.000 1.183 99 M CB 0.270 32.698 32.600 -0.286 0.000 1.291 99 M HN -0.156 nan 8.290 nan 0.000 0.518 100 Y N 0.562 120.873 120.300 0.018 0.000 2.458 100 Y HA 0.156 4.706 4.550 -0.000 0.000 0.322 100 Y C 1.020 176.928 175.900 0.013 0.000 1.259 100 Y CA -0.691 57.423 58.100 0.023 0.000 1.302 100 Y CB 0.549 39.015 38.460 0.011 0.000 1.314 100 Y HN 0.003 nan 8.280 nan 0.000 0.509 101 D N -0.102 120.423 120.400 0.208 0.000 2.366 101 D HA 0.210 4.850 4.640 -0.000 0.000 0.205 101 D C 0.381 176.706 176.300 0.041 0.000 1.022 101 D CA 0.606 54.678 54.000 0.121 0.000 0.868 101 D CB 0.838 41.728 40.800 0.151 0.000 0.953 101 D HN 0.675 nan 8.370 nan 0.000 0.514 102 G N 0.290 109.107 108.800 0.029 0.000 2.673 102 G HA2 0.580 4.539 3.960 -0.000 0.000 0.292 102 G HA3 0.580 4.539 3.960 -0.000 0.000 0.292 102 G C -1.610 173.088 174.900 -0.336 0.000 1.450 102 G CA -0.601 44.325 45.100 -0.290 0.000 0.837 102 G HN -0.015 nan 8.290 nan 0.000 0.505 103 I N 0.820 120.997 120.570 -0.656 0.000 2.569 103 I HA 0.369 4.539 4.170 -0.000 0.000 0.290 103 I C -0.437 175.450 176.117 -0.383 0.000 1.088 103 I CA -0.789 60.269 61.300 -0.404 0.000 1.047 103 I CB 2.473 40.295 38.000 -0.296 0.000 1.237 103 I HN 0.358 nan 8.210 nan 0.000 0.421 104 Q N 4.993 124.679 119.800 -0.191 0.000 2.235 104 Q HA 0.377 4.717 4.340 -0.000 0.000 0.256 104 Q C -2.046 173.836 176.000 -0.196 0.000 0.951 104 Q CA -0.545 55.143 55.803 -0.192 0.000 0.890 104 Q CB 2.558 30.948 28.738 -0.580 0.000 1.279 104 Q HN 0.606 nan 8.270 nan 0.000 0.444 105 Y N 2.381 122.505 120.300 -0.293 0.000 2.354 105 Y HA 0.444 4.993 4.550 -0.000 0.000 0.330 105 Y C -1.333 174.363 175.900 -0.340 0.000 1.011 105 Y CA -0.833 57.085 58.100 -0.304 0.000 1.099 105 Y CB 1.387 39.740 38.460 -0.177 0.000 1.179 105 Y HN 0.658 nan 8.280 nan 0.000 0.442 106 R N 3.969 123.713 120.500 -1.259 0.000 2.445 106 R HA 0.840 5.180 4.340 -0.000 0.000 0.308 106 R C -0.525 175.057 176.300 -1.196 0.000 0.961 106 R CA 0.095 55.609 56.100 -0.976 0.000 0.862 106 R CB 1.356 31.130 30.300 -0.877 0.000 1.144 106 R HN 0.949 nan 8.270 nan 0.000 0.447 107 G N 2.002 110.359 108.800 -0.738 0.000 2.450 107 G HA2 0.146 4.106 3.960 -0.000 0.000 0.273 107 G HA3 0.146 4.106 3.960 -0.000 0.000 0.273 107 G C -1.838 172.938 174.900 -0.208 0.000 1.221 107 G CA -0.627 44.200 45.100 -0.455 0.000 0.900 107 G HN 0.354 nan 8.290 nan 0.000 0.483 108 Y N 1.422 121.789 120.300 0.112 0.000 2.593 108 Y HA 0.559 5.109 4.550 -0.000 0.000 0.331 108 Y C 0.799 176.746 175.900 0.079 0.000 0.986 108 Y CA -0.029 58.110 58.100 0.066 0.000 1.262 108 Y CB 1.161 39.640 38.460 0.031 0.000 1.098 108 Y HN 1.493 nan 8.280 nan 0.000 0.506 109 G N 2.520 111.425 108.800 0.176 0.000 3.190 109 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.686 109 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.686 109 G C 0.273 175.241 174.900 0.113 0.000 1.033 109 G CA -0.849 44.321 45.100 0.117 0.000 0.797 109 G HN 0.463 nan 8.290 nan 0.000 0.567 110 Q N 1.024 120.879 119.800 0.093 0.000 2.234 110 Q HA -0.134 4.206 4.340 -0.000 0.000 0.206 110 Q C 2.474 178.497 176.000 0.040 0.000 0.980 110 Q CA 2.360 58.224 55.803 0.100 0.000 0.869 110 Q CB 0.045 28.876 28.738 0.154 0.000 0.912 110 Q HN 0.937 nan 8.270 nan 0.000 0.436 111 E N 0.537 120.753 120.200 0.026 0.000 2.070 111 E HA -0.198 4.152 4.350 -0.000 0.000 0.197 111 E C 2.011 178.585 176.600 -0.043 0.000 1.004 111 E CA 1.254 57.653 56.400 -0.002 0.000 0.805 111 E CB -0.267 29.436 29.700 0.004 0.000 0.744 111 E HN 0.238 nan 8.360 nan 0.000 0.451 112 I N 0.881 121.415 120.570 -0.060 0.000 2.091 112 I HA -0.231 3.939 4.170 -0.000 0.000 0.239 112 I C 2.487 178.408 176.117 -0.327 0.000 1.061 112 I CA 1.149 62.343 61.300 -0.177 0.000 1.317 112 I CB -1.286 36.603 38.000 -0.185 0.000 1.031 112 I HN 0.103 nan 8.210 nan 0.000 0.401 113 V N 0.830 120.546 119.914 -0.329 0.000 2.626 113 V HA -0.223 3.897 4.120 -0.000 0.000 0.252 113 V C 2.416 178.383 176.094 -0.212 0.000 1.067 113 V CA 1.695 63.798 62.300 -0.327 0.000 1.081 113 V CB -0.342 31.438 31.823 -0.072 0.000 0.686 113 V HN 0.426 nan 8.190 nan 0.000 0.468 114 E N -0.685 119.432 120.200 -0.139 0.000 2.072 114 E HA -0.157 4.193 4.350 -0.000 0.000 0.190 114 E C 2.214 178.740 176.600 -0.124 0.000 0.982 114 E CA 1.681 58.005 56.400 -0.128 0.000 0.803 114 E CB -0.243 29.414 29.700 -0.072 0.000 0.755 114 E HN 0.565 nan 8.360 nan 0.000 0.453 115 T N 1.639 116.146 114.554 -0.077 0.000 2.788 115 T HA -0.132 4.218 4.350 -0.000 0.000 0.268 115 T C 1.817 176.534 174.700 0.029 0.000 1.044 115 T CA 0.667 62.782 62.100 0.024 0.000 1.139 115 T CB -0.177 68.707 68.868 0.026 0.000 0.867 115 T HN 0.016 nan 8.240 nan 0.000 0.454 116 L N 1.229 122.381 121.223 -0.119 0.000 2.083 116 L HA 0.065 4.405 4.340 -0.000 0.000 0.209 116 L C 2.505 179.276 176.870 -0.166 0.000 1.083 116 L CA 1.694 56.444 54.840 -0.152 0.000 0.752 116 L CB -0.776 41.109 42.059 -0.290 0.000 0.899 116 L HN 0.220 nan 8.230 nan 0.000 0.433 117 A N -1.266 121.387 122.820 -0.278 0.000 1.968 117 A HA -0.134 4.186 4.320 -0.000 0.000 0.217 117 A C 2.137 179.546 177.584 -0.291 0.000 1.169 117 A CA 1.273 53.018 52.037 -0.488 0.000 0.638 117 A CB -0.445 18.032 19.000 -0.872 0.000 0.812 117 A HN 0.559 nan 8.150 nan 0.000 0.446 118 E N -1.276 118.789 120.200 -0.226 0.000 2.051 118 E HA -0.194 4.156 4.350 -0.000 0.000 0.192 118 E C 1.535 177.921 176.600 -0.356 0.000 0.991 118 E CA 1.568 57.779 56.400 -0.315 0.000 0.799 118 E CB -0.249 29.123 29.700 -0.546 0.000 0.748 118 E HN 0.820 nan 8.360 nan 0.000 0.449 119 Y N -0.302 119.959 120.300 -0.066 0.000 2.490 119 Y HA 0.147 4.697 4.550 -0.000 0.000 0.285 119 Y C 2.126 178.003 175.900 -0.040 0.000 1.117 119 Y CA 0.502 58.574 58.100 -0.048 0.000 1.262 119 Y CB -0.044 38.381 38.460 -0.058 0.000 1.043 119 Y HN 0.027 nan 8.280 nan 0.000 0.553 120 A N 0.049 122.909 122.820 0.068 0.000 1.969 120 A HA -0.108 4.212 4.320 -0.000 0.000 0.218 120 A C 1.510 179.116 177.584 0.035 0.000 1.169 120 A CA 1.008 53.064 52.037 0.031 0.000 0.635 120 A CB -0.279 18.701 19.000 -0.033 0.000 0.810 120 A HN 0.391 nan 8.150 nan 0.000 0.445 121 R N -2.078 118.447 120.500 0.043 0.000 3.953 121 R HA -0.163 4.177 4.340 -0.000 0.000 0.340 121 R C -0.295 176.021 176.300 0.027 0.000 1.195 121 R CA 1.032 57.163 56.100 0.051 0.000 0.929 121 R CB -2.576 27.757 30.300 0.055 0.000 1.402 121 R HN 0.960 nan 8.270 nan 0.000 0.540 122 V N -4.196 115.700 119.914 -0.030 0.000 3.078 122 V HA 0.689 4.809 4.120 -0.000 0.000 0.311 122 V C -2.588 173.375 176.094 -0.218 0.000 1.138 122 V CA -2.632 59.562 62.300 -0.177 0.000 1.007 122 V CB 2.261 34.005 31.823 -0.132 0.000 1.045 122 V HN -0.206 nan 8.190 nan 0.000 0.432 123 P HA 0.246 nan 4.420 nan 0.000 0.264 123 P C -0.750 176.203 177.300 -0.578 0.000 1.193 123 P CA 0.294 63.183 63.100 -0.352 0.000 0.763 123 P CB 0.615 32.137 31.700 -0.297 0.000 0.810 124 V N 5.001 124.805 119.914 -0.184 0.000 2.448 124 V HA 0.401 4.521 4.120 -0.000 0.000 0.295 124 V C -0.444 175.497 176.094 -0.255 0.000 1.025 124 V CA -0.516 61.522 62.300 -0.438 0.000 0.859 124 V CB 1.282 32.903 31.823 -0.336 0.000 0.988 124 V HN 0.544 nan 8.190 nan 0.000 0.431 125 W N 2.337 123.732 121.300 0.158 0.000 2.573 125 W HA 0.429 5.088 4.660 -0.000 0.000 0.326 125 W C 0.053 176.688 176.519 0.193 0.000 1.049 125 W CA -1.362 56.136 57.345 0.254 0.000 1.220 125 W CB 1.242 30.877 29.460 0.292 0.000 1.373 125 W HN 0.530 nan 8.180 nan 0.000 0.507 126 N N 0.993 119.979 118.700 0.477 0.000 2.415 126 N HA 0.199 4.939 4.740 -0.000 0.000 0.246 126 N C 1.091 176.802 175.510 0.335 0.000 1.078 126 N CA 0.089 53.338 53.050 0.331 0.000 0.942 126 N CB 1.046 39.703 38.487 0.283 0.000 1.140 126 N HN 0.578 nan 8.380 nan 0.000 0.501 127 G N 2.620 111.518 108.800 0.163 0.000 2.598 127 G HA2 0.149 4.109 3.960 -0.000 0.000 0.215 127 G HA3 0.149 4.109 3.960 -0.000 0.000 0.215 127 G C 0.277 175.253 174.900 0.127 0.000 1.131 127 G CA 0.309 45.485 45.100 0.127 0.000 0.785 127 G HN 0.661 nan 8.290 nan 0.000 0.539 128 L N -1.690 119.572 121.223 0.065 0.000 5.602 128 L HA 0.174 4.514 4.340 -0.000 0.000 0.233 128 L C -1.026 175.789 176.870 -0.090 0.000 1.128 128 L CA -0.241 54.550 54.840 -0.082 0.000 0.716 128 L CB -0.020 41.795 42.059 -0.407 0.000 1.411 128 L HN 0.097 nan 8.230 nan 0.000 0.183 129 T N 1.640 116.186 114.554 -0.013 0.000 2.858 129 T HA 0.456 4.806 4.350 -0.000 0.000 0.285 129 T C 0.630 175.301 174.700 -0.048 0.000 1.052 129 T CA -0.136 61.976 62.100 0.020 0.000 1.009 129 T CB 1.513 70.468 68.868 0.144 0.000 1.241 129 T HN 0.738 nan 8.240 nan 0.000 0.542 130 N N 0.576 119.258 118.700 -0.030 0.000 2.244 130 N HA -0.038 4.701 4.740 -0.000 0.000 0.183 130 N C 1.318 176.746 175.510 -0.137 0.000 1.016 130 N CA 1.299 54.309 53.050 -0.065 0.000 0.866 130 N CB -0.008 38.473 38.487 -0.010 0.000 0.980 130 N HN 0.537 nan 8.380 nan 0.000 0.430 131 E N -1.124 118.958 120.200 -0.197 0.000 2.162 131 E HA 0.206 4.556 4.350 -0.000 0.000 0.193 131 E C -0.123 176.004 176.600 -0.789 0.000 0.953 131 E CA 0.498 56.593 56.400 -0.509 0.000 0.849 131 E CB 0.157 29.475 29.700 -0.636 0.000 0.810 131 E HN 0.123 nan 8.360 nan 0.000 0.470 132 F N -1.172 118.785 119.950 0.011 0.000 2.639 132 F HA 0.510 5.037 4.527 -0.000 0.000 0.339 132 F C 0.092 175.958 175.800 0.110 0.000 1.071 132 F CA -0.943 57.075 58.000 0.031 0.000 0.994 132 F CB 1.411 40.419 39.000 0.014 0.000 1.341 132 F HN -0.116 nan 8.300 nan 0.000 0.498 133 H N 1.422 120.625 119.070 0.222 0.000 3.225 133 H HA 0.250 4.806 4.556 -0.000 0.000 0.205 133 H C -2.408 173.009 175.328 0.148 0.000 1.314 133 H CA -2.185 53.948 56.048 0.141 0.000 1.336 133 H CB 0.550 30.355 29.762 0.070 0.000 2.276 133 H HN 0.160 nan 8.280 nan 0.000 0.535 134 P HA -0.145 nan 4.420 nan 0.000 0.217 134 P C 1.657 179.095 177.300 0.230 0.000 1.150 134 P CA 1.136 64.309 63.100 0.120 0.000 0.832 134 P CB 0.422 32.059 31.700 -0.106 0.000 0.787 135 T N -0.523 114.217 114.554 0.310 0.000 2.759 135 T HA -0.203 4.147 4.350 -0.000 0.000 0.269 135 T C 2.042 176.692 174.700 -0.083 0.000 1.042 135 T CA 1.907 64.102 62.100 0.159 0.000 1.140 135 T CB -0.537 68.460 68.868 0.215 0.000 0.864 135 T HN 0.080 nan 8.240 nan 0.000 0.455 136 Q N 0.362 119.966 119.800 -0.326 0.000 2.030 136 Q HA -0.036 4.304 4.340 -0.000 0.000 0.204 136 Q C 2.140 178.042 176.000 -0.163 0.000 0.986 136 Q CA 1.493 57.080 55.803 -0.359 0.000 0.843 136 Q CB -0.684 27.629 28.738 -0.708 0.000 0.904 136 Q HN 0.352 nan 8.270 nan 0.000 0.420 137 L N 0.154 121.295 121.223 -0.137 0.000 2.127 137 L HA -0.169 4.171 4.340 -0.000 0.000 0.211 137 L C 2.306 179.126 176.870 -0.084 0.000 1.089 137 L CA 1.410 56.194 54.840 -0.094 0.000 0.757 137 L CB -1.182 40.821 42.059 -0.093 0.000 0.899 137 L HN 0.401 nan 8.230 nan 0.000 0.434 138 L N -0.582 120.607 121.223 -0.056 0.000 1.989 138 L HA -0.242 4.098 4.340 -0.000 0.000 0.211 138 L C 2.795 179.614 176.870 -0.084 0.000 1.071 138 L CA 1.484 56.282 54.840 -0.071 0.000 0.749 138 L CB -0.627 41.375 42.059 -0.094 0.000 0.890 138 L HN 0.249 nan 8.230 nan 0.000 0.431 139 A N -0.093 122.673 122.820 -0.091 0.000 1.883 139 A HA -0.249 4.071 4.320 -0.000 0.000 0.217 139 A C 1.921 179.464 177.584 -0.068 0.000 1.186 139 A CA 2.078 54.070 52.037 -0.076 0.000 0.624 139 A CB -0.642 18.309 19.000 -0.082 0.000 0.822 139 A HN 0.432 nan 8.150 nan 0.000 0.444 140 D N -0.305 120.053 120.400 -0.070 0.000 2.149 140 D HA -0.130 4.510 4.640 -0.000 0.000 0.198 140 D C 1.807 178.045 176.300 -0.102 0.000 0.990 140 D CA 1.027 54.979 54.000 -0.079 0.000 0.839 140 D CB -0.373 40.442 40.800 0.025 0.000 0.948 140 D HN 0.274 nan 8.370 nan 0.000 0.460 141 L N 0.553 121.716 121.223 -0.099 0.000 2.017 141 L HA -0.139 4.201 4.340 -0.000 0.000 0.208 141 L C 2.383 179.315 176.870 0.104 0.000 1.073 141 L CA 1.044 55.823 54.840 -0.102 0.000 0.745 141 L CB -0.890 41.015 42.059 -0.256 0.000 0.894 141 L HN 0.050 nan 8.230 nan 0.000 0.432 142 L N -1.280 119.978 121.223 0.057 0.000 2.046 142 L HA -0.193 4.147 4.340 -0.000 0.000 0.208 142 L C 2.340 179.248 176.870 0.063 0.000 1.077 142 L CA 2.095 56.985 54.840 0.084 0.000 0.747 142 L CB -0.915 41.158 42.059 0.024 0.000 0.896 142 L HN 0.280 nan 8.230 nan 0.000 0.432 143 T N -0.532 114.025 114.554 0.005 0.000 2.788 143 T HA -0.205 4.145 4.350 -0.000 0.000 0.268 143 T C 1.914 176.611 174.700 -0.006 0.000 1.044 143 T CA 1.942 64.042 62.100 -0.001 0.000 1.139 143 T CB -0.236 68.566 68.868 -0.109 0.000 0.867 143 T HN 0.316 nan 8.240 nan 0.000 0.454 144 M N 0.723 120.251 119.600 -0.119 0.000 2.175 144 M HA -0.111 4.369 4.480 -0.000 0.000 0.264 144 M C 2.612 178.996 176.300 0.140 0.000 1.063 144 M CA 1.400 56.568 55.300 -0.220 0.000 1.119 144 M CB -0.345 32.060 32.600 -0.325 0.000 1.377 144 M HN 0.265 nan 8.290 nan 0.000 0.415 145 Q N 0.591 120.484 119.800 0.156 0.000 2.123 145 Q HA -0.169 4.171 4.340 -0.000 0.000 0.199 145 Q C 1.490 177.528 176.000 0.063 0.000 0.966 145 Q CA 1.285 57.122 55.803 0.056 0.000 0.845 145 Q CB 0.133 28.901 28.738 0.050 0.000 0.907 145 Q HN 0.541 nan 8.270 nan 0.000 0.439 146 E N -0.817 119.446 120.200 0.106 0.000 2.274 146 E HA -0.137 4.213 4.350 -0.000 0.000 0.194 146 E C 1.505 178.132 176.600 0.045 0.000 0.996 146 E CA 0.549 56.989 56.400 0.067 0.000 0.840 146 E CB 0.100 29.848 29.700 0.080 0.000 0.772 146 E HN 0.513 nan 8.360 nan 0.000 0.491 147 H N -0.808 118.320 119.070 0.096 0.000 2.575 147 H HA 0.205 4.761 4.556 -0.000 0.000 0.267 147 H C 0.310 175.719 175.328 0.134 0.000 0.966 147 H CA 0.365 56.493 56.048 0.134 0.000 1.165 147 H CB 0.799 30.695 29.762 0.224 0.000 1.433 147 H HN 0.007 nan 8.280 nan 0.000 0.544 148 L N 2.468 123.822 121.223 0.217 0.000 2.488 148 L HA 0.300 4.640 4.340 -0.000 0.000 0.250 148 L C -2.629 174.262 176.870 0.035 0.000 1.280 148 L CA -1.719 53.191 54.840 0.118 0.000 0.929 148 L CB 1.883 44.037 42.059 0.159 0.000 1.200 148 L HN -0.090 nan 8.230 nan 0.000 0.495 149 P HA 0.214 nan 4.420 nan 0.000 0.274 149 P C 0.834 178.110 177.300 -0.040 0.000 1.237 149 P CA 0.256 63.336 63.100 -0.034 0.000 0.793 149 P CB 0.884 32.561 31.700 -0.037 0.000 0.977 150 G N 0.013 108.779 108.800 -0.056 0.000 2.168 150 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.257 150 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.257 150 G C -0.105 174.760 174.900 -0.058 0.000 0.997 150 G CA 0.042 45.110 45.100 -0.052 0.000 0.708 150 G HN 0.519 nan 8.290 nan 0.000 0.520 151 K N 0.202 120.552 120.400 -0.083 0.000 2.413 151 K HA 0.689 5.009 4.320 -0.000 0.000 0.257 151 K C 0.451 176.943 176.600 -0.179 0.000 0.946 151 K CA 0.027 56.262 56.287 -0.086 0.000 0.823 151 K CB 2.046 34.520 32.500 -0.043 0.000 1.109 151 K HN 0.480 nan 8.250 nan 0.000 0.427 152 A N 2.318 125.058 122.820 -0.134 0.000 2.366 152 A HA 0.253 4.573 4.320 -0.000 0.000 0.249 152 A C 0.692 178.185 177.584 -0.151 0.000 1.084 152 A CA -0.089 51.844 52.037 -0.174 0.000 0.794 152 A CB -0.029 18.944 19.000 -0.045 0.000 1.034 152 A HN 0.651 nan 8.150 nan 0.000 0.491 153 F N 0.967 120.945 119.950 0.046 0.000 2.202 153 F HA -0.202 4.325 4.527 -0.000 0.000 0.301 153 F C 2.436 178.269 175.800 0.054 0.000 1.082 153 F CA 1.847 59.879 58.000 0.053 0.000 1.313 153 F CB -0.401 38.622 39.000 0.039 0.000 1.024 153 F HN 0.792 nan 8.300 nan 0.000 0.495 154 N N 0.619 119.442 118.700 0.204 0.000 2.520 154 N HA -0.167 4.573 4.740 -0.000 0.000 0.185 154 N C 0.913 176.481 175.510 0.097 0.000 1.068 154 N CA 1.048 54.177 53.050 0.131 0.000 0.911 154 N CB -0.487 38.057 38.487 0.094 0.000 0.961 154 N HN 0.440 nan 8.380 nan 0.000 0.446 155 E N -0.158 120.092 120.200 0.084 0.000 2.479 155 E HA 0.200 4.550 4.350 -0.000 0.000 0.193 155 E C 0.028 176.678 176.600 0.082 0.000 1.049 155 E CA 0.007 56.444 56.400 0.060 0.000 0.870 155 E CB 0.281 29.998 29.700 0.028 0.000 0.944 155 E HN 0.422 nan 8.360 nan 0.000 0.492 156 M N 0.488 120.170 119.600 0.137 0.000 2.404 156 M HA 0.243 4.723 4.480 -0.000 0.000 0.338 156 M C -0.427 175.980 176.300 0.178 0.000 1.150 156 M CA -0.187 55.224 55.300 0.185 0.000 1.016 156 M CB 2.181 34.970 32.600 0.315 0.000 1.672 156 M HN -0.275 nan 8.290 nan 0.000 0.448 157 T N 3.615 118.263 114.554 0.158 0.000 2.772 157 T HA 0.553 4.903 4.350 -0.000 0.000 0.288 157 T C -1.176 173.651 174.700 0.211 0.000 0.994 157 T CA -0.529 61.657 62.100 0.144 0.000 0.951 157 T CB 0.758 69.678 68.868 0.086 0.000 0.933 157 T HN 0.391 nan 8.240 nan 0.000 0.447 158 L N 5.719 127.074 121.223 0.220 0.000 2.313 158 L HA 0.721 5.061 4.340 -0.000 0.000 0.283 158 L C -0.919 176.075 176.870 0.206 0.000 1.013 158 L CA -0.547 54.454 54.840 0.269 0.000 0.816 158 L CB 1.282 43.484 42.059 0.238 0.000 1.236 158 L HN 0.391 nan 8.230 nan 0.000 0.419 159 V N 5.563 125.617 119.914 0.233 0.000 2.483 159 V HA 0.344 4.464 4.120 -0.000 0.000 0.295 159 V C -1.171 175.083 176.094 0.267 0.000 1.035 159 V CA -0.543 61.882 62.300 0.208 0.000 0.896 159 V CB 1.461 33.390 31.823 0.177 0.000 0.986 159 V HN 0.693 nan 8.190 nan 0.000 0.447 160 Y N 4.517 124.877 120.300 0.100 0.000 2.447 160 Y HA 0.732 5.282 4.550 -0.000 0.000 0.325 160 Y C 0.248 176.219 175.900 0.119 0.000 0.976 160 Y CA -0.556 57.593 58.100 0.082 0.000 1.280 160 Y CB 0.823 39.253 38.460 -0.050 0.000 1.104 160 Y HN 0.784 nan 8.280 nan 0.000 0.486 161 A N 3.825 126.486 122.820 -0.264 0.000 2.249 161 A HA 0.860 5.180 4.320 -0.000 0.000 0.281 161 A C 0.848 178.193 177.584 -0.399 0.000 1.127 161 A CA 0.317 52.273 52.037 -0.134 0.000 0.833 161 A CB -0.435 18.634 19.000 0.115 0.000 1.140 161 A HN 1.804 nan 8.150 nan 0.000 0.502 162 G N -0.649 108.099 108.800 -0.087 0.000 2.587 162 G HA2 0.005 3.965 3.960 -0.000 0.000 0.212 162 G HA3 0.005 3.965 3.960 -0.000 0.000 0.212 162 G C -0.405 174.467 174.900 -0.048 0.000 1.327 162 G CA 0.248 45.340 45.100 -0.014 0.000 0.898 162 G HN 1.408 nan 8.290 nan 0.000 0.551 163 D N 1.111 121.570 120.400 0.099 0.000 2.357 163 D HA 0.538 5.177 4.640 -0.000 0.000 0.265 163 D C 1.332 177.783 176.300 0.251 0.000 1.334 163 D CA 1.060 55.123 54.000 0.105 0.000 0.984 163 D CB 0.386 41.252 40.800 0.110 0.000 1.077 163 D HN 1.118 nan 8.370 nan 0.000 0.514 164 A N 4.138 127.092 122.820 0.224 0.000 2.235 164 A HA -0.053 4.267 4.320 -0.000 0.000 0.208 164 A C 1.630 179.254 177.584 0.067 0.000 1.172 164 A CA 0.366 52.544 52.037 0.234 0.000 0.786 164 A CB -0.143 18.980 19.000 0.205 0.000 0.804 164 A HN 0.591 nan 8.150 nan 0.000 0.479 165 R N 0.398 120.923 120.500 0.043 0.000 2.468 165 R HA 0.129 4.469 4.340 -0.000 0.000 0.280 165 R C 0.255 176.520 176.300 -0.057 0.000 0.963 165 R CA -0.054 56.036 56.100 -0.016 0.000 1.083 165 R CB -0.722 29.577 30.300 -0.002 0.000 1.200 165 R HN 0.452 nan 8.270 nan 0.000 0.541 166 N N 0.912 119.586 118.700 -0.042 0.000 2.366 166 N HA -0.077 4.663 4.740 -0.000 0.000 0.277 166 N C 0.542 175.975 175.510 -0.129 0.000 1.275 166 N CA -0.065 52.946 53.050 -0.066 0.000 0.964 166 N CB 0.143 38.623 38.487 -0.011 0.000 1.167 166 N HN 0.229 nan 8.380 nan 0.000 0.568 167 N N -0.533 118.089 118.700 -0.129 0.000 2.205 167 N HA -0.187 4.553 4.740 -0.000 0.000 0.186 167 N C 1.020 176.460 175.510 -0.116 0.000 1.015 167 N CA 1.167 54.122 53.050 -0.158 0.000 0.862 167 N CB -0.230 38.191 38.487 -0.111 0.000 0.986 167 N HN 0.391 nan 8.380 nan 0.000 0.429 168 M N 0.891 120.425 119.600 -0.110 0.000 2.200 168 M HA 0.048 4.528 4.480 -0.000 0.000 0.265 168 M C 2.421 178.454 176.300 -0.446 0.000 1.066 168 M CA 0.987 56.164 55.300 -0.205 0.000 1.127 168 M CB -1.516 30.978 32.600 -0.177 0.000 1.379 168 M HN 0.302 nan 8.290 nan 0.000 0.420 169 G N 0.653 109.186 108.800 -0.444 0.000 2.433 169 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.216 169 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.216 169 G C 1.473 176.193 174.900 -0.300 0.000 1.186 169 G CA 0.664 45.464 45.100 -0.501 0.000 0.779 169 G HN 0.374 nan 8.290 nan 0.000 0.543 170 N N 0.875 119.447 118.700 -0.212 0.000 2.104 170 N HA -0.093 4.647 4.740 -0.000 0.000 0.190 170 N C 2.498 178.021 175.510 0.021 0.000 1.024 170 N CA 1.353 54.325 53.050 -0.130 0.000 0.853 170 N CB -0.403 37.882 38.487 -0.338 0.000 1.008 170 N HN 0.200 nan 8.380 nan 0.000 0.424 171 S N 0.596 116.297 115.700 0.000 0.000 2.402 171 S HA 0.005 4.475 4.470 -0.000 0.000 0.229 171 S C 1.934 176.485 174.600 -0.082 0.000 1.021 171 S CA 0.661 58.895 58.200 0.057 0.000 0.974 171 S CB -0.028 63.189 63.200 0.030 0.000 0.800 171 S HN 0.246 nan 8.310 nan 0.000 0.484 172 M N 0.678 120.151 119.600 -0.212 0.000 2.080 172 M HA -0.070 4.410 4.480 -0.000 0.000 0.260 172 M C 1.978 178.194 176.300 -0.140 0.000 1.068 172 M CA 1.255 56.412 55.300 -0.237 0.000 1.109 172 M CB -1.472 30.915 32.600 -0.354 0.000 1.342 172 M HN 0.262 nan 8.290 nan 0.000 0.405 173 L N 0.443 121.602 121.223 -0.108 0.000 2.013 173 L HA -0.212 4.127 4.340 -0.000 0.000 0.212 173 L C 2.388 179.232 176.870 -0.043 0.000 1.073 173 L CA 1.845 56.647 54.840 -0.063 0.000 0.753 173 L CB -0.911 41.128 42.059 -0.034 0.000 0.890 173 L HN 0.384 nan 8.230 nan 0.000 0.432 174 E N -1.051 119.136 120.200 -0.023 0.000 2.077 174 E HA -0.239 4.111 4.350 -0.000 0.000 0.193 174 E C 2.225 178.787 176.600 -0.064 0.000 0.989 174 E CA 1.110 57.484 56.400 -0.042 0.000 0.800 174 E CB -0.246 29.418 29.700 -0.059 0.000 0.746 174 E HN 0.542 nan 8.360 nan 0.000 0.452 175 A N 1.737 124.506 122.820 -0.085 0.000 1.865 175 A HA -0.175 4.145 4.320 -0.000 0.000 0.217 175 A C 2.442 179.957 177.584 -0.115 0.000 1.191 175 A CA 1.968 53.933 52.037 -0.120 0.000 0.623 175 A CB -0.772 18.137 19.000 -0.152 0.000 0.826 175 A HN 0.303 nan 8.150 nan 0.000 0.444 176 A N -0.244 122.523 122.820 -0.088 0.000 1.902 176 A HA 0.146 4.466 4.320 -0.000 0.000 0.217 176 A C 2.490 180.052 177.584 -0.038 0.000 1.181 176 A CA 2.149 54.152 52.037 -0.057 0.000 0.623 176 A CB -1.074 17.901 19.000 -0.042 0.000 0.818 176 A HN 1.199 nan 8.150 nan 0.000 0.443 177 A N -1.328 121.469 122.820 -0.039 0.000 2.024 177 A HA -0.003 4.317 4.320 -0.000 0.000 0.220 177 A C 1.860 179.433 177.584 -0.019 0.000 1.164 177 A CA 1.728 53.749 52.037 -0.026 0.000 0.643 177 A CB -0.319 18.663 19.000 -0.030 0.000 0.806 177 A HN 0.420 nan 8.150 nan 0.000 0.451 178 L N -1.130 120.075 121.223 -0.030 0.000 2.590 178 L HA 0.088 4.428 4.340 -0.000 0.000 0.227 178 L C 2.130 178.992 176.870 -0.014 0.000 1.099 178 L CA 1.868 56.699 54.840 -0.016 0.000 0.872 178 L CB 0.283 42.331 42.059 -0.019 0.000 1.088 178 L HN 0.564 nan 8.230 nan 0.000 0.479 179 T N -6.293 108.241 114.554 -0.033 0.000 2.975 179 T HA 0.341 4.691 4.350 -0.000 0.000 0.261 179 T C 1.383 176.133 174.700 0.083 0.000 0.984 179 T CA 0.368 62.468 62.100 0.001 0.000 0.911 179 T CB 0.550 69.305 68.868 -0.187 0.000 1.127 179 T HN 0.167 nan 8.240 nan 0.000 0.514 180 G N 1.930 110.759 108.800 0.048 0.000 2.160 180 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.251 180 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.251 180 G C -0.028 174.922 174.900 0.082 0.000 1.008 180 G CA 0.189 45.326 45.100 0.062 0.000 0.724 180 G HN 0.658 nan 8.290 nan 0.000 0.514 181 L N 0.265 121.534 121.223 0.077 0.000 2.483 181 L HA 0.243 4.583 4.340 -0.000 0.000 0.276 181 L C 0.906 177.819 176.870 0.071 0.000 1.213 181 L CA -0.033 54.866 54.840 0.099 0.000 0.843 181 L CB 0.449 42.551 42.059 0.071 0.000 1.107 181 L HN 0.202 nan 8.230 nan 0.000 0.487 182 D N 3.441 123.893 120.400 0.086 0.000 2.517 182 D HA 0.154 4.794 4.640 -0.000 0.000 0.220 182 D C -0.250 176.088 176.300 0.063 0.000 1.158 182 D CA -0.092 53.946 54.000 0.063 0.000 0.992 182 D CB 0.062 40.902 40.800 0.067 0.000 1.058 182 D HN 0.246 nan 8.370 nan 0.000 0.516 183 L N 3.443 124.688 121.223 0.037 0.000 2.416 183 L HA 0.285 4.624 4.340 -0.000 0.000 0.272 183 L C 0.504 177.389 176.870 0.024 0.000 1.161 183 L CA 0.062 54.919 54.840 0.028 0.000 0.845 183 L CB 0.428 42.480 42.059 -0.012 0.000 1.119 183 L HN 0.276 nan 8.230 nan 0.000 0.464 184 R N 4.536 125.066 120.500 0.051 0.000 2.502 184 R HA 0.384 4.724 4.340 -0.000 0.000 0.298 184 R C -1.508 174.835 176.300 0.073 0.000 1.018 184 R CA -0.914 55.212 56.100 0.044 0.000 0.899 184 R CB 1.743 32.084 30.300 0.069 0.000 1.181 184 R HN 0.326 nan 8.270 nan 0.000 0.444 185 L N 4.124 125.356 121.223 0.014 0.000 2.287 185 L HA 0.276 4.616 4.340 -0.000 0.000 0.280 185 L C -0.469 176.434 176.870 0.055 0.000 1.055 185 L CA -0.352 54.523 54.840 0.058 0.000 0.863 185 L CB 1.661 43.685 42.059 -0.058 0.000 1.245 185 L HN 0.359 nan 8.230 nan 0.000 0.432 186 V N 3.756 123.751 119.914 0.134 0.000 2.372 186 V HA 0.782 4.902 4.120 -0.000 0.000 0.261 186 V C 0.436 176.633 176.094 0.170 0.000 1.055 186 V CA -0.165 62.259 62.300 0.206 0.000 0.930 186 V CB 0.438 32.409 31.823 0.248 0.000 1.031 186 V HN 0.813 nan 8.190 nan 0.000 0.479 187 A N 7.656 130.566 122.820 0.149 0.000 2.612 187 A HA 0.917 5.237 4.320 -0.000 0.000 0.293 187 A C -3.087 174.406 177.584 -0.151 0.000 1.075 187 A CA -1.526 50.376 52.037 -0.225 0.000 0.680 187 A CB 2.076 21.127 19.000 0.085 0.000 1.279 187 A HN 0.497 nan 8.150 nan 0.000 0.411 188 P HA 0.051 nan 4.420 nan 0.000 0.269 188 P C 0.229 177.186 177.300 -0.572 0.000 1.215 188 P CA 0.238 63.140 63.100 -0.330 0.000 0.780 188 P CB 0.892 32.409 31.700 -0.305 0.000 0.898 189 Q N 2.294 121.554 119.800 -0.901 0.000 2.135 189 Q HA -0.195 4.145 4.340 -0.000 0.000 0.204 189 Q C 2.032 177.570 176.000 -0.769 0.000 0.981 189 Q CA 2.056 56.924 55.803 -1.559 0.000 0.856 189 Q CB -0.592 27.453 28.738 -1.154 0.000 0.902 189 Q HN 0.583 nan 8.270 nan 0.000 0.425 190 A N -0.561 121.994 122.820 -0.442 0.000 2.024 190 A HA -0.173 4.147 4.320 -0.000 0.000 0.220 190 A C 1.838 179.319 177.584 -0.172 0.000 1.164 190 A CA 1.340 53.227 52.037 -0.250 0.000 0.643 190 A CB -0.409 18.473 19.000 -0.195 0.000 0.806 190 A HN 0.577 nan 8.150 nan 0.000 0.451 191 C N -1.356 117.841 119.300 -0.172 0.000 2.780 191 C HA 0.228 4.688 4.460 -0.000 0.000 0.287 191 C C 0.138 175.212 174.990 0.140 0.000 1.288 191 C CA -1.633 57.358 59.018 -0.045 0.000 1.713 191 C CB -1.746 25.942 27.740 -0.086 0.000 1.955 191 C HN 0.618 nan 8.230 nan 0.000 0.613 192 W N 3.239 124.496 121.300 -0.072 0.000 2.170 192 W HA 0.291 4.951 4.660 -0.000 0.000 0.336 192 W C -1.853 174.638 176.519 -0.047 0.000 1.283 192 W CA -2.455 54.860 57.345 -0.050 0.000 1.224 192 W CB -0.487 28.950 29.460 -0.038 0.000 1.132 192 W HN 0.096 nan 8.180 nan 0.000 0.571 193 P HA -0.037 nan 4.420 nan 0.000 0.269 193 P C -0.239 177.096 177.300 0.058 0.000 1.215 193 P CA -0.133 62.994 63.100 0.044 0.000 0.780 193 P CB 0.670 32.357 31.700 -0.022 0.000 0.898 194 E N 0.982 121.196 120.200 0.023 0.000 2.558 194 E HA 0.003 4.353 4.350 -0.000 0.000 0.255 194 E C 1.268 177.885 176.600 0.028 0.000 0.968 194 E CA -0.122 56.293 56.400 0.025 0.000 0.939 194 E CB 0.390 30.093 29.700 0.004 0.000 0.921 194 E HN 0.436 nan 8.360 nan 0.000 0.477 195 A N 4.884 127.729 122.820 0.042 0.000 1.978 195 A HA -0.215 4.105 4.320 -0.000 0.000 0.220 195 A C 2.135 179.731 177.584 0.019 0.000 1.170 195 A CA 1.813 53.871 52.037 0.036 0.000 0.636 195 A CB -0.522 18.507 19.000 0.048 0.000 0.810 195 A HN 0.781 nan 8.150 nan 0.000 0.448 196 A N -0.656 122.175 122.820 0.019 0.000 1.940 196 A HA -0.057 4.263 4.320 -0.000 0.000 0.219 196 A C 2.100 179.693 177.584 0.014 0.000 1.176 196 A CA 1.768 53.814 52.037 0.015 0.000 0.631 196 A CB -0.493 18.517 19.000 0.016 0.000 0.814 196 A HN 0.635 nan 8.150 nan 0.000 0.446 197 L N -0.400 120.834 121.223 0.020 0.000 2.179 197 L HA -0.022 4.318 4.340 -0.000 0.000 0.208 197 L C 2.354 179.228 176.870 0.007 0.000 1.096 197 L CA 1.420 56.276 54.840 0.026 0.000 0.779 197 L CB -0.341 41.747 42.059 0.049 0.000 0.922 197 L HN 0.145 nan 8.230 nan 0.000 0.443 198 V N -0.779 119.131 119.914 -0.007 0.000 2.295 198 V HA -0.315 3.805 4.120 -0.000 0.000 0.246 198 V C 2.475 178.554 176.094 -0.025 0.000 1.049 198 V CA 2.292 64.574 62.300 -0.030 0.000 1.024 198 V CB -1.098 30.697 31.823 -0.046 0.000 0.648 198 V HN 0.496 nan 8.190 nan 0.000 0.447 199 T N -0.628 113.918 114.554 -0.014 0.000 2.684 199 T HA -0.278 4.072 4.350 -0.000 0.000 0.267 199 T C 1.905 176.598 174.700 -0.010 0.000 1.036 199 T CA 2.071 64.165 62.100 -0.011 0.000 1.148 199 T CB -0.234 68.632 68.868 -0.002 0.000 0.863 199 T HN 0.646 nan 8.240 nan 0.000 0.436 200 E N -0.345 119.851 120.200 -0.007 0.000 2.051 200 E HA -0.149 4.201 4.350 -0.000 0.000 0.192 200 E C 2.323 178.915 176.600 -0.013 0.000 0.991 200 E CA 1.323 57.717 56.400 -0.009 0.000 0.799 200 E CB -0.169 29.527 29.700 -0.006 0.000 0.748 200 E HN 0.467 nan 8.360 nan 0.000 0.449 201 C N 0.470 119.762 119.300 -0.014 0.000 2.435 201 C HA 0.011 4.471 4.460 -0.000 0.000 0.279 201 C C 2.701 177.678 174.990 -0.022 0.000 1.321 201 C CA 0.534 59.540 59.018 -0.019 0.000 1.752 201 C CB -1.013 26.715 27.740 -0.021 0.000 1.959 201 C HN 0.449 nan 8.230 nan 0.000 0.500 202 R N 1.202 121.688 120.500 -0.023 0.000 2.066 202 R HA -0.086 4.254 4.340 -0.000 0.000 0.232 202 R C 2.307 178.598 176.300 -0.015 0.000 1.131 202 R CA 1.608 57.694 56.100 -0.023 0.000 0.955 202 R CB -0.410 29.874 30.300 -0.028 0.000 0.851 202 R HN 0.447 nan 8.270 nan 0.000 0.432 203 A N 1.110 123.923 122.820 -0.012 0.000 1.917 203 A HA -0.174 4.146 4.320 -0.000 0.000 0.219 203 A C 2.177 179.757 177.584 -0.006 0.000 1.182 203 A CA 1.389 53.421 52.037 -0.008 0.000 0.633 203 A CB -0.581 18.414 19.000 -0.008 0.000 0.819 203 A HN 0.363 nan 8.150 nan 0.000 0.448 204 L N -1.187 120.030 121.223 -0.009 0.000 2.109 204 L HA -0.110 4.230 4.340 -0.000 0.000 0.207 204 L C 3.082 179.951 176.870 -0.003 0.000 1.086 204 L CA 0.804 55.640 54.840 -0.007 0.000 0.760 204 L CB -0.462 41.589 42.059 -0.013 0.000 0.910 204 L HN 0.445 nan 8.230 nan 0.000 0.437 205 A N -0.346 122.471 122.820 -0.006 0.000 1.877 205 A HA -0.252 4.068 4.320 -0.000 0.000 0.216 205 A C 2.198 179.787 177.584 0.008 0.000 1.186 205 A CA 1.506 53.543 52.037 -0.000 0.000 0.620 205 A CB -0.502 18.494 19.000 -0.007 0.000 0.822 205 A HN 0.443 nan 8.150 nan 0.000 0.443 206 Q N -0.693 119.109 119.800 0.004 0.000 2.135 206 Q HA -0.236 4.104 4.340 -0.000 0.000 0.204 206 Q C 2.306 178.313 176.000 0.011 0.000 0.981 206 Q CA 1.571 57.379 55.803 0.008 0.000 0.856 206 Q CB -0.237 28.503 28.738 0.003 0.000 0.902 206 Q HN 0.714 nan 8.270 nan 0.000 0.425 207 Q N 0.194 119.999 119.800 0.009 0.000 2.135 207 Q HA -0.117 4.223 4.340 -0.000 0.000 0.204 207 Q C 1.335 177.345 176.000 0.017 0.000 0.981 207 Q CA 0.812 56.622 55.803 0.011 0.000 0.856 207 Q CB -0.049 28.694 28.738 0.008 0.000 0.902 207 Q HN 0.405 nan 8.270 nan 0.000 0.425 208 N N -1.140 117.572 118.700 0.022 0.000 2.322 208 N HA 0.023 4.763 4.740 -0.000 0.000 0.194 208 N C 0.522 176.056 175.510 0.039 0.000 1.126 208 N CA 0.774 53.844 53.050 0.033 0.000 0.845 208 N CB 1.182 39.691 38.487 0.037 0.000 0.976 208 N HN 0.382 nan 8.380 nan 0.000 0.475 209 G N -0.245 108.574 108.800 0.032 0.000 2.159 209 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.227 209 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.227 209 G C 0.408 175.330 174.900 0.037 0.000 0.986 209 G CA -0.001 45.120 45.100 0.034 0.000 0.651 209 G HN 0.547 nan 8.290 nan 0.000 0.523 210 G N -0.770 108.050 108.800 0.034 0.000 2.828 210 G HA2 0.669 4.629 3.960 -0.000 0.000 0.244 210 G HA3 0.669 4.629 3.960 -0.000 0.000 0.244 210 G C -0.553 174.359 174.900 0.019 0.000 1.365 210 G CA -0.001 45.119 45.100 0.033 0.000 1.041 210 G HN 0.952 nan 8.290 nan 0.000 0.560 211 N N -1.553 117.155 118.700 0.013 0.000 2.827 211 N HA 0.144 4.883 4.740 -0.000 0.000 0.248 211 N C -1.650 173.854 175.510 -0.010 0.000 1.074 211 N CA -0.550 52.500 53.050 0.000 0.000 1.042 211 N CB 1.243 39.732 38.487 0.003 0.000 1.684 211 N HN 0.344 nan 8.380 nan 0.000 0.542 212 I N 2.441 122.993 120.570 -0.029 0.000 2.306 212 I HA 0.246 4.416 4.170 -0.000 0.000 0.288 212 I C 0.086 176.158 176.117 -0.075 0.000 1.036 212 I CA -0.272 60.997 61.300 -0.051 0.000 1.221 212 I CB 1.229 39.190 38.000 -0.065 0.000 1.385 212 I HN 0.326 nan 8.210 nan 0.000 0.472 213 T N 7.320 121.832 114.554 -0.071 0.000 2.767 213 T HA 0.537 4.886 4.350 -0.000 0.000 0.288 213 T C -0.247 174.350 174.700 -0.171 0.000 0.963 213 T CA -0.418 61.626 62.100 -0.093 0.000 1.019 213 T CB 1.130 69.974 68.868 -0.040 0.000 0.923 213 T HN 0.128 nan 8.240 nan 0.000 0.468 214 L N 2.882 123.920 121.223 -0.309 0.000 2.329 214 L HA 0.753 5.092 4.340 -0.000 0.000 0.279 214 L C 0.393 177.025 176.870 -0.396 0.000 1.014 214 L CA -0.123 54.370 54.840 -0.578 0.000 0.814 214 L CB 2.041 43.353 42.059 -1.245 0.000 1.257 214 L HN 0.671 nan 8.230 nan 0.000 0.424 215 T N 0.601 115.096 114.554 -0.098 0.000 3.159 215 T HA 0.261 4.610 4.350 -0.000 0.000 0.343 215 T C 0.360 175.315 174.700 0.424 0.000 1.364 215 T CA -0.443 61.796 62.100 0.231 0.000 1.102 215 T CB 0.995 69.940 68.868 0.128 0.000 1.263 215 T HN 0.757 nan 8.240 nan 0.000 0.477 216 E N 1.450 121.946 120.200 0.493 0.000 2.358 216 E HA 0.006 4.356 4.350 -0.000 0.000 0.195 216 E C -0.154 176.645 176.600 0.332 0.000 1.010 216 E CA 0.183 56.840 56.400 0.428 0.000 0.856 216 E CB 0.234 30.098 29.700 0.273 0.000 0.795 216 E HN 0.493 nan 8.360 nan 0.000 0.504 217 D N 0.126 120.659 120.400 0.222 0.000 2.317 217 D HA 0.014 4.654 4.640 -0.000 0.000 0.252 217 D C 0.952 177.324 176.300 0.119 0.000 1.174 217 D CA -0.130 53.946 54.000 0.127 0.000 0.866 217 D CB 1.610 42.467 40.800 0.094 0.000 1.127 217 D HN -0.276 nan 8.370 nan 0.000 0.467 218 V N 4.355 124.296 119.914 0.046 0.000 2.307 218 V HA -0.172 3.948 4.120 -0.000 0.000 0.245 218 V C 2.367 178.490 176.094 0.048 0.000 1.045 218 V CA 1.969 64.291 62.300 0.036 0.000 1.024 218 V CB -0.917 30.865 31.823 -0.069 0.000 0.651 218 V HN 0.731 nan 8.190 nan 0.000 0.449 219 A N 1.338 124.174 122.820 0.027 0.000 1.883 219 A HA -0.272 4.048 4.320 -0.000 0.000 0.217 219 A C 2.268 179.877 177.584 0.041 0.000 1.186 219 A CA 2.370 54.425 52.037 0.029 0.000 0.624 219 A CB -0.497 18.514 19.000 0.019 0.000 0.822 219 A HN 0.733 nan 8.150 nan 0.000 0.444 220 K N -0.820 119.610 120.400 0.049 0.000 2.365 220 K HA 0.141 4.461 4.320 -0.000 0.000 0.197 220 K C 1.753 178.387 176.600 0.057 0.000 1.042 220 K CA 1.025 57.342 56.287 0.049 0.000 0.987 220 K CB -0.347 32.183 32.500 0.049 0.000 0.779 220 K HN 0.249 nan 8.250 nan 0.000 0.484 221 G N 1.922 110.766 108.800 0.073 0.000 2.404 221 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.213 221 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.213 221 G C 1.622 176.570 174.900 0.081 0.000 1.189 221 G CA 0.893 46.042 45.100 0.083 0.000 0.796 221 G HN 0.218 nan 8.290 nan 0.000 0.532 222 V N -0.711 119.253 119.914 0.083 0.000 2.913 222 V HA 0.094 4.214 4.120 -0.000 0.000 0.260 222 V C 1.100 177.232 176.094 0.064 0.000 1.098 222 V CA 1.052 63.402 62.300 0.083 0.000 1.121 222 V CB -0.836 31.037 31.823 0.082 0.000 0.714 222 V HN 0.386 nan 8.190 nan 0.000 0.487 223 E N 1.503 121.734 120.200 0.051 0.000 2.585 223 E HA 0.251 4.600 4.350 -0.000 0.000 0.252 223 E C 1.331 177.952 176.600 0.035 0.000 0.981 223 E CA 0.805 57.228 56.400 0.039 0.000 0.943 223 E CB -0.206 29.514 29.700 0.034 0.000 0.923 223 E HN 0.809 nan 8.360 nan 0.000 0.486 224 G N 2.807 111.622 108.800 0.026 0.000 2.162 224 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.260 224 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.260 224 G C 0.331 175.240 174.900 0.015 0.000 0.976 224 G CA 0.144 45.255 45.100 0.017 0.000 0.655 224 G HN 0.877 nan 8.290 nan 0.000 0.533 225 A N -0.032 122.805 122.820 0.028 0.000 2.498 225 A HA 0.494 4.814 4.320 -0.000 0.000 0.239 225 A C 1.213 178.773 177.584 -0.041 0.000 1.068 225 A CA 0.906 52.964 52.037 0.035 0.000 0.766 225 A CB 0.299 19.346 19.000 0.078 0.000 1.003 225 A HN 0.272 nan 8.150 nan 0.000 0.497 226 D N 0.307 120.650 120.400 -0.095 0.000 2.271 226 D HA 0.120 4.760 4.640 -0.000 0.000 0.206 226 D C -0.628 175.232 176.300 -0.732 0.000 0.967 226 D CA 1.348 55.106 54.000 -0.403 0.000 0.867 226 D CB 0.153 40.694 40.800 -0.431 0.000 0.960 226 D HN 0.492 nan 8.370 nan 0.000 0.509 227 F N 0.692 120.693 119.950 0.084 0.000 2.561 227 F HA 0.349 4.876 4.527 -0.000 0.000 0.313 227 F C -0.077 175.795 175.800 0.120 0.000 1.126 227 F CA -1.033 57.016 58.000 0.082 0.000 0.918 227 F CB 1.909 40.952 39.000 0.072 0.000 1.199 227 F HN -0.326 nan 8.300 nan 0.000 0.444 228 I N 3.259 124.019 120.570 0.316 0.000 2.392 228 I HA 0.308 4.477 4.170 -0.000 0.000 0.295 228 I C -0.998 175.283 176.117 0.273 0.000 0.985 228 I CA -0.927 60.563 61.300 0.316 0.000 1.221 228 I CB 1.309 39.522 38.000 0.355 0.000 1.366 228 I HN 0.514 nan 8.210 nan 0.000 0.467 229 Y N 4.252 124.620 120.300 0.112 0.000 2.477 229 Y HA 0.633 5.183 4.550 -0.000 0.000 0.347 229 Y C -0.180 175.707 175.900 -0.022 0.000 0.981 229 Y CA -0.692 57.395 58.100 -0.022 0.000 1.033 229 Y CB 2.097 40.608 38.460 0.084 0.000 1.245 229 Y HN 0.666 nan 8.280 nan 0.000 0.455 230 T N 3.044 117.802 114.554 0.341 0.000 2.731 230 T HA 0.505 4.855 4.350 -0.000 0.000 0.300 230 T C -2.254 172.399 174.700 -0.079 0.000 1.283 230 T CA -0.380 61.758 62.100 0.064 0.000 1.005 230 T CB 1.761 70.754 68.868 0.208 0.000 1.420 230 T HN 0.692 nan 8.240 nan 0.000 0.503 231 D N -0.126 120.231 120.400 -0.071 0.000 2.615 231 D HA 0.437 5.077 4.640 -0.000 0.000 0.267 231 D C -0.379 175.978 176.300 0.096 0.000 1.236 231 D CA -0.196 53.731 54.000 -0.120 0.000 0.839 231 D CB 1.715 42.584 40.800 0.116 0.000 1.380 231 D HN 0.580 nan 8.370 nan 0.000 0.433 232 V N 0.410 120.425 119.914 0.168 0.000 2.928 232 V HA 0.037 4.157 4.120 -0.000 0.000 0.307 232 V C 1.150 177.366 176.094 0.203 0.000 1.105 232 V CA 0.040 62.460 62.300 0.200 0.000 1.223 232 V CB 0.452 32.474 31.823 0.332 0.000 0.930 232 V HN 0.591 nan 8.190 nan 0.000 0.499 233 W N 1.950 123.339 121.300 0.149 0.000 2.518 233 W HA 0.249 4.909 4.660 -0.000 0.000 0.273 233 W C 0.584 176.899 176.519 -0.341 0.000 1.247 233 W CA -0.091 57.210 57.345 -0.073 0.000 1.288 233 W CB -0.592 28.851 29.460 -0.029 0.000 1.107 233 W HN 0.465 nan 8.180 nan 0.000 0.586 234 V N 1.137 120.768 119.914 -0.472 0.000 2.448 234 V HA 0.297 4.417 4.120 -0.000 0.000 0.295 234 V C 0.361 176.337 176.094 -0.197 0.000 1.025 234 V CA -0.760 61.188 62.300 -0.587 0.000 0.859 234 V CB 1.502 32.476 31.823 -1.416 0.000 0.988 234 V HN -0.260 nan 8.190 nan 0.000 0.431 235 S N 4.595 120.237 115.700 -0.097 0.000 2.669 235 S HA 0.539 5.009 4.470 -0.000 0.000 0.270 235 S C 0.136 174.744 174.600 0.013 0.000 1.225 235 S CA -0.681 57.515 58.200 -0.007 0.000 0.991 235 S CB 0.794 63.981 63.200 -0.022 0.000 0.987 235 S HN 0.658 nan 8.310 nan 0.000 0.552 236 M N 1.901 121.513 119.600 0.021 0.000 2.260 236 M HA 0.195 4.675 4.480 -0.000 0.000 0.348 236 M C 1.449 177.748 176.300 -0.002 0.000 1.342 236 M CA 1.074 56.384 55.300 0.017 0.000 1.040 236 M CB -0.382 32.197 32.600 -0.036 0.000 1.810 236 M HN 1.100 nan 8.290 nan 0.000 0.453 237 G N 2.327 111.170 108.800 0.072 0.000 2.258 237 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.233 237 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.233 237 G C -0.035 174.945 174.900 0.133 0.000 1.006 237 G CA -0.276 44.933 45.100 0.181 0.000 0.620 237 G HN 0.670 nan 8.290 nan 0.000 0.511 238 E N 0.985 121.216 120.200 0.053 0.000 2.373 238 E HA 0.554 4.904 4.350 -0.000 0.000 0.263 238 E C 0.819 177.432 176.600 0.022 0.000 1.073 238 E CA -0.080 56.325 56.400 0.009 0.000 0.894 238 E CB 1.072 30.733 29.700 -0.064 0.000 1.008 238 E HN 0.690 nan 8.360 nan 0.000 0.420 239 A N 2.387 125.215 122.820 0.014 0.000 2.498 239 A HA -0.041 4.279 4.320 -0.000 0.000 0.239 239 A C 1.202 178.821 177.584 0.059 0.000 1.068 239 A CA 0.009 52.070 52.037 0.040 0.000 0.766 239 A CB 0.425 19.442 19.000 0.028 0.000 1.003 239 A HN 0.666 nan 8.150 nan 0.000 0.497 240 K N 0.612 121.090 120.400 0.130 0.000 2.211 240 K HA -0.168 4.151 4.320 -0.000 0.000 0.204 240 K C 1.253 178.010 176.600 0.260 0.000 1.047 240 K CA 1.881 58.319 56.287 0.252 0.000 0.935 240 K CB 0.006 32.634 32.500 0.213 0.000 0.728 240 K HN 0.800 nan 8.250 nan 0.000 0.452 241 E N 0.558 120.844 120.200 0.144 0.000 2.153 241 E HA -0.132 4.218 4.350 -0.000 0.000 0.194 241 E C 1.737 178.399 176.600 0.103 0.000 0.988 241 E CA 0.928 57.402 56.400 0.123 0.000 0.811 241 E CB 0.035 29.779 29.700 0.072 0.000 0.746 241 E HN 0.091 nan 8.360 nan 0.000 0.466 242 K N -0.437 119.978 120.400 0.026 0.000 2.211 242 K HA -0.171 4.149 4.320 -0.000 0.000 0.204 242 K C 1.812 178.378 176.600 -0.056 0.000 1.047 242 K CA 0.943 57.195 56.287 -0.059 0.000 0.935 242 K CB -0.500 31.903 32.500 -0.162 0.000 0.728 242 K HN 0.336 nan 8.250 nan 0.000 0.452 243 W N 1.179 122.482 121.300 0.006 0.000 2.318 243 W HA -0.278 4.382 4.660 0.000 0.000 0.313 243 W C 2.485 178.916 176.519 -0.146 0.000 1.221 243 W CA 1.625 58.939 57.345 -0.051 0.000 1.266 243 W CB -0.393 29.046 29.460 -0.036 0.000 1.150 243 W HN 0.136 nan 8.180 nan 0.000 0.496 244 A N 0.689 123.642 122.820 0.222 0.000 1.933 244 A HA -0.266 4.054 4.320 -0.000 0.000 0.218 244 A C 1.832 179.454 177.584 0.063 0.000 1.175 244 A CA 2.076 54.221 52.037 0.180 0.000 0.628 244 A CB -0.965 18.214 19.000 0.298 0.000 0.814 244 A HN 0.576 nan 8.150 nan 0.000 0.444 245 E N -1.415 118.803 120.200 0.030 0.000 2.170 245 E HA -0.072 4.277 4.350 -0.000 0.000 0.191 245 E C 1.931 178.481 176.600 -0.083 0.000 0.981 245 E CA 0.198 56.585 56.400 -0.020 0.000 0.830 245 E CB -0.230 29.455 29.700 -0.025 0.000 0.775 245 E HN 0.313 nan 8.360 nan 0.000 0.470 246 R N 0.836 121.275 120.500 -0.101 0.000 2.092 246 R HA 0.048 4.388 4.340 -0.000 0.000 0.231 246 R C 2.310 178.465 176.300 -0.241 0.000 1.119 246 R CA 0.850 56.849 56.100 -0.167 0.000 0.970 246 R CB -0.439 29.766 30.300 -0.158 0.000 0.864 246 R HN 0.349 nan 8.270 nan 0.000 0.440 247 I N 0.664 121.148 120.570 -0.143 0.000 2.315 247 I HA -0.221 3.949 4.170 -0.000 0.000 0.248 247 I C 2.505 178.481 176.117 -0.235 0.000 1.117 247 I CA 1.150 62.329 61.300 -0.202 0.000 1.404 247 I CB -0.406 37.432 38.000 -0.271 0.000 1.071 247 I HN 0.068 nan 8.210 nan 0.000 0.419 248 A N 0.664 123.399 122.820 -0.141 0.000 1.908 248 A HA -0.188 4.132 4.320 -0.000 0.000 0.218 248 A C 2.142 179.657 177.584 -0.114 0.000 1.181 248 A CA 1.657 53.646 52.037 -0.080 0.000 0.627 248 A CB -0.605 18.377 19.000 -0.031 0.000 0.818 248 A HN 0.290 nan 8.150 nan 0.000 0.445 249 L N -0.926 120.195 121.223 -0.170 0.000 2.049 249 L HA 0.010 4.349 4.340 -0.000 0.000 0.203 249 L C 2.042 178.798 176.870 -0.191 0.000 1.074 249 L CA 1.151 55.891 54.840 -0.167 0.000 0.749 249 L CB -0.481 41.458 42.059 -0.201 0.000 0.907 249 L HN 0.229 nan 8.230 nan 0.000 0.439 250 L N -0.103 120.850 121.223 -0.449 0.000 2.554 250 L HA 0.017 4.357 4.340 -0.000 0.000 0.226 250 L C 2.434 178.965 176.870 -0.565 0.000 1.137 250 L CA 0.748 55.227 54.840 -0.600 0.000 0.863 250 L CB -1.145 40.136 42.059 -1.297 0.000 0.985 250 L HN 0.446 nan 8.230 nan 0.000 0.451 251 R N 0.149 120.359 120.500 -0.484 0.000 2.193 251 R HA -0.124 4.216 4.340 -0.000 0.000 0.229 251 R C 1.356 177.669 176.300 0.020 0.000 1.110 251 R CA 1.061 57.060 56.100 -0.168 0.000 0.988 251 R CB -0.424 29.873 30.300 -0.005 0.000 0.871 251 R HN 0.323 nan 8.270 nan 0.000 0.458 252 E N 0.092 120.266 120.200 -0.043 0.000 2.478 252 E HA -0.104 4.246 4.350 -0.000 0.000 0.198 252 E C 0.193 176.604 176.600 -0.316 0.000 1.046 252 E CA 0.561 56.856 56.400 -0.175 0.000 0.870 252 E CB 0.096 29.618 29.700 -0.298 0.000 0.818 252 E HN 0.539 nan 8.360 nan 0.000 0.527 253 Y N 0.743 121.050 120.300 0.011 0.000 2.524 253 Y HA 0.102 4.652 4.550 -0.000 0.000 0.266 253 Y C 0.874 176.893 175.900 0.199 0.000 1.180 253 Y CA -0.335 57.807 58.100 0.070 0.000 1.244 253 Y CB 0.090 38.557 38.460 0.013 0.000 1.125 253 Y HN -0.028 nan 8.280 nan 0.000 0.524 254 Q N 1.219 121.234 119.800 0.357 0.000 2.315 254 Q HA 0.108 4.448 4.340 -0.000 0.000 0.289 254 Q C -0.564 175.573 176.000 0.229 0.000 1.044 254 Q CA -0.019 56.019 55.803 0.391 0.000 0.920 254 Q CB 0.783 29.722 28.738 0.336 0.000 1.214 254 Q HN 0.083 nan 8.270 nan 0.000 0.392 255 V N 6.009 126.045 119.914 0.204 0.000 2.356 255 V HA 0.117 4.237 4.120 -0.000 0.000 0.258 255 V C -0.049 176.054 176.094 0.016 0.000 1.065 255 V CA -0.254 62.115 62.300 0.116 0.000 0.935 255 V CB -0.249 31.664 31.823 0.149 0.000 1.061 255 V HN 0.875 nan 8.190 nan 0.000 0.484 256 N N 2.759 121.476 118.700 0.027 0.000 2.906 256 N HA 0.378 5.118 4.740 -0.000 0.000 0.327 256 N C 0.928 176.432 175.510 -0.009 0.000 1.344 256 N CA -0.476 52.577 53.050 0.005 0.000 0.823 256 N CB 0.816 39.324 38.487 0.035 0.000 1.351 256 N HN 0.095 nan 8.380 nan 0.000 0.604 257 S N -0.878 114.819 115.700 -0.005 0.000 2.368 257 S HA -0.141 4.329 4.470 -0.000 0.000 0.224 257 S C 1.548 176.153 174.600 0.007 0.000 1.029 257 S CA 1.199 59.396 58.200 -0.004 0.000 0.988 257 S CB -0.490 62.710 63.200 0.000 0.000 0.838 257 S HN 0.687 nan 8.310 nan 0.000 0.462 258 K N 1.694 122.101 120.400 0.012 0.000 2.103 258 K HA 0.018 4.337 4.320 -0.000 0.000 0.207 258 K C 2.055 178.666 176.600 0.017 0.000 1.048 258 K CA 1.175 57.469 56.287 0.013 0.000 0.930 258 K CB -0.380 32.127 32.500 0.012 0.000 0.716 258 K HN 0.132 nan 8.250 nan 0.000 0.444 259 M N -0.045 119.569 119.600 0.023 0.000 2.067 259 M HA -0.083 4.397 4.480 -0.000 0.000 0.260 259 M C 1.757 178.083 176.300 0.044 0.000 1.069 259 M CA 1.606 56.927 55.300 0.036 0.000 1.117 259 M CB -0.445 32.184 32.600 0.050 0.000 1.334 259 M HN 0.244 nan 8.290 nan 0.000 0.407 260 M N -0.855 118.768 119.600 0.037 0.000 2.358 260 M HA -0.178 4.302 4.480 -0.000 0.000 0.264 260 M C 1.887 178.205 176.300 0.029 0.000 1.064 260 M CA 1.349 56.674 55.300 0.040 0.000 1.093 260 M CB -1.245 31.370 32.600 0.024 0.000 1.401 260 M HN 0.423 nan 8.290 nan 0.000 0.440 261 Q N 0.266 120.079 119.800 0.022 0.000 2.204 261 Q HA 0.046 4.386 4.340 -0.000 0.000 0.198 261 Q C 1.979 177.990 176.000 0.019 0.000 0.946 261 Q CA 0.400 56.213 55.803 0.017 0.000 0.859 261 Q CB 0.231 28.976 28.738 0.013 0.000 0.946 261 Q HN 0.455 nan 8.270 nan 0.000 0.474 262 L N 0.283 121.519 121.223 0.022 0.000 2.450 262 L HA -0.146 4.194 4.340 -0.000 0.000 0.224 262 L C 2.087 178.973 176.870 0.027 0.000 1.149 262 L CA 0.819 55.673 54.840 0.023 0.000 0.816 262 L CB -0.455 41.619 42.059 0.024 0.000 0.932 262 L HN 0.266 nan 8.230 nan 0.000 0.449 263 T N -0.438 114.135 114.554 0.031 0.000 2.652 263 T HA -0.123 4.227 4.350 -0.000 0.000 0.267 263 T C 1.681 176.392 174.700 0.019 0.000 1.039 263 T CA 1.744 63.863 62.100 0.031 0.000 1.153 263 T CB -0.323 68.565 68.868 0.032 0.000 0.863 263 T HN 0.644 nan 8.240 nan 0.000 0.428 264 G N 1.426 110.234 108.800 0.014 0.000 2.268 264 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.240 264 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.240 264 G C 0.175 175.076 174.900 0.001 0.000 1.010 264 G CA 0.172 45.277 45.100 0.008 0.000 0.618 264 G HN 0.652 nan 8.290 nan 0.000 0.516 265 N N 1.664 120.361 118.700 -0.005 0.000 2.422 265 N HA 0.404 5.144 4.740 -0.000 0.000 0.264 265 N C -0.955 174.545 175.510 -0.017 0.000 1.063 265 N CA -1.212 51.827 53.050 -0.018 0.000 0.959 265 N CB 1.621 40.085 38.487 -0.039 0.000 1.087 265 N HN 0.128 nan 8.380 nan 0.000 0.483 266 P HA 0.016 nan 4.420 nan 0.000 0.241 266 P C 0.039 177.331 177.300 -0.014 0.000 1.191 266 P CA 0.739 63.834 63.100 -0.009 0.000 0.771 266 P CB 0.460 32.157 31.700 -0.005 0.000 0.929 267 E N -0.072 120.110 120.200 -0.030 0.000 2.463 267 E HA 0.072 4.422 4.350 -0.000 0.000 0.193 267 E C 0.431 176.987 176.600 -0.074 0.000 1.041 267 E CA -0.381 55.995 56.400 -0.040 0.000 0.879 267 E CB 0.414 30.086 29.700 -0.047 0.000 0.997 267 E HN 0.069 nan 8.360 nan 0.000 0.478 268 V N 1.860 121.731 119.914 -0.071 0.000 2.599 268 V HA -0.037 4.083 4.120 -0.000 0.000 0.300 268 V C -0.055 176.019 176.094 -0.035 0.000 1.034 268 V CA 0.461 62.702 62.300 -0.098 0.000 1.115 268 V CB 0.382 32.184 31.823 -0.034 0.000 0.934 268 V HN -0.001 nan 8.190 nan 0.000 0.485 269 K N 5.856 126.221 120.400 -0.060 0.000 2.207 269 K HA 0.425 4.745 4.320 -0.000 0.000 0.255 269 K C -0.897 175.841 176.600 0.230 0.000 0.941 269 K CA -0.529 55.817 56.287 0.098 0.000 0.825 269 K CB 1.920 34.492 32.500 0.121 0.000 1.119 269 K HN 0.629 nan 8.250 nan 0.000 0.430 270 F N 3.661 123.631 119.950 0.034 0.000 2.384 270 F HA 0.440 4.967 4.527 -0.000 0.000 0.338 270 F C -0.965 174.783 175.800 -0.086 0.000 1.103 270 F CA -0.425 57.580 58.000 0.009 0.000 1.157 270 F CB 0.481 39.468 39.000 -0.021 0.000 1.167 270 F HN 0.272 nan 8.300 nan 0.000 0.529 271 L N 5.593 126.063 121.223 -1.254 0.000 2.388 271 L HA 0.481 4.821 4.340 -0.000 0.000 0.264 271 L C -1.306 174.630 176.870 -1.557 0.000 0.998 271 L CA -0.893 53.202 54.840 -1.240 0.000 0.817 271 L CB 2.223 43.610 42.059 -1.120 0.000 1.338 271 L HN 0.604 nan 8.230 nan 0.000 0.414 272 H N 0.675 119.073 119.070 -1.120 0.000 3.137 272 H HA 0.126 4.682 4.556 -0.000 0.000 0.336 272 H C 0.199 175.366 175.328 -0.268 0.000 1.055 272 H CA -0.950 54.785 56.048 -0.522 0.000 1.349 272 H CB 1.927 31.609 29.762 -0.133 0.000 1.939 272 H HN 0.872 nan 8.280 nan 0.000 0.487 273 C N 3.817 123.219 119.300 0.170 0.000 2.419 273 C HA 0.264 4.724 4.460 -0.000 0.000 0.283 273 C C 1.157 176.291 174.990 0.240 0.000 1.373 273 C CA 0.107 59.251 59.018 0.209 0.000 1.781 273 C CB -1.611 26.300 27.740 0.285 0.000 1.886 273 C HN 0.706 nan 8.230 nan 0.000 0.520 274 L N -1.732 119.775 121.223 0.474 0.000 0.585 274 L HA -0.087 4.253 4.340 -0.000 0.000 0.356 274 L C -2.059 174.887 176.870 0.126 0.000 0.973 274 L CA -0.056 54.895 54.840 0.185 0.000 1.223 274 L CB -1.435 40.650 42.059 0.043 0.000 0.012 274 L HN 0.127 nan 8.230 nan 0.000 0.091 275 P HA 0.274 nan 4.420 nan 0.000 0.267 275 P C -0.896 176.229 177.300 -0.291 0.000 1.200 275 P CA -0.003 63.002 63.100 -0.160 0.000 0.772 275 P CB 0.899 32.460 31.700 -0.231 0.000 0.855 276 A N 2.772 125.302 122.820 -0.482 0.000 2.330 276 A HA 0.550 4.870 4.320 -0.000 0.000 0.313 276 A C -0.666 176.585 177.584 -0.555 0.000 1.124 276 A CA -0.664 51.019 52.037 -0.591 0.000 0.774 276 A CB 0.326 18.806 19.000 -0.866 0.000 1.198 276 A HN 0.338 nan 8.150 nan 0.000 0.465 277 F N 2.703 122.539 119.950 -0.191 0.000 2.652 277 F HA 0.205 4.732 4.527 -0.000 0.000 0.352 277 F C 1.370 177.003 175.800 -0.279 0.000 1.259 277 F CA 0.150 57.994 58.000 -0.260 0.000 1.249 277 F CB -0.160 38.719 39.000 -0.202 0.000 1.628 277 F HN 0.828 nan 8.300 nan 0.000 0.654 278 H N -2.109 116.813 119.070 -0.246 0.000 2.622 278 H HA 0.255 4.811 4.556 -0.000 0.000 0.269 278 H C -0.340 174.907 175.328 -0.135 0.000 0.977 278 H CA -0.192 55.709 56.048 -0.246 0.000 1.179 278 H CB 0.124 29.576 29.762 -0.515 0.000 1.458 278 H HN 0.317 nan 8.280 nan 0.000 0.531 279 D N -0.606 119.590 120.400 -0.340 0.000 2.559 279 D HA 0.087 4.727 4.640 -0.000 0.000 0.250 279 D C -0.677 175.564 176.300 -0.099 0.000 1.135 279 D CA -1.013 52.907 54.000 -0.135 0.000 0.955 279 D CB 0.662 41.399 40.800 -0.106 0.000 1.442 279 D HN 0.101 nan 8.370 nan 0.000 0.471 280 D N 0.074 120.456 120.400 -0.031 0.000 3.060 280 D HA 0.029 4.669 4.640 -0.000 0.000 0.245 280 D C 0.455 176.741 176.300 -0.023 0.000 1.274 280 D CA 0.164 54.158 54.000 -0.010 0.000 0.864 280 D CB 0.967 41.790 40.800 0.039 0.000 1.073 280 D HN 0.336 nan 8.370 nan 0.000 0.473 281 Q N 0.178 119.948 119.800 -0.050 0.000 2.471 281 Q HA 0.005 4.345 4.340 -0.000 0.000 0.241 281 Q C 0.685 176.662 176.000 -0.038 0.000 0.886 281 Q CA 0.601 56.378 55.803 -0.044 0.000 0.953 281 Q CB 0.434 29.136 28.738 -0.060 0.000 1.108 281 Q HN 0.194 nan 8.270 nan 0.000 0.575 282 T N -1.543 112.987 114.554 -0.041 0.000 2.732 282 T HA 0.180 4.530 4.350 -0.000 0.000 0.287 282 T C 1.061 175.753 174.700 -0.014 0.000 0.993 282 T CA 0.068 62.161 62.100 -0.012 0.000 0.966 282 T CB 0.465 69.358 68.868 0.042 0.000 1.047 282 T HN 0.079 nan 8.240 nan 0.000 0.527 283 T N 1.498 116.053 114.554 0.002 0.000 2.545 283 T HA -0.086 4.264 4.350 -0.000 0.000 0.261 283 T C 1.855 176.525 174.700 -0.050 0.000 1.097 283 T CA 1.935 64.029 62.100 -0.011 0.000 1.189 283 T CB -0.678 68.198 68.868 0.013 0.000 0.863 283 T HN 0.672 nan 8.240 nan 0.000 0.405 284 L N -0.323 120.858 121.223 -0.070 0.000 2.591 284 L HA 0.463 4.803 4.340 -0.000 0.000 0.228 284 L C 2.397 179.063 176.870 -0.340 0.000 1.133 284 L CA 0.533 55.249 54.840 -0.207 0.000 0.880 284 L CB -0.824 41.083 42.059 -0.254 0.000 1.033 284 L HN 0.270 nan 8.230 nan 0.000 0.450 285 G N 1.008 109.691 108.800 -0.194 0.000 2.404 285 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.215 285 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.215 285 G C 1.812 176.619 174.900 -0.156 0.000 1.174 285 G CA 1.181 46.170 45.100 -0.185 0.000 0.780 285 G HN 0.436 nan 8.290 nan 0.000 0.537 286 K N 0.430 120.772 120.400 -0.096 0.000 2.103 286 K HA 0.187 4.507 4.320 -0.000 0.000 0.204 286 K C 2.609 179.165 176.600 -0.072 0.000 1.052 286 K CA 2.008 58.260 56.287 -0.059 0.000 0.945 286 K CB -1.109 31.370 32.500 -0.034 0.000 0.722 286 K HN 0.603 nan 8.250 nan 0.000 0.443 287 K N 0.259 120.596 120.400 -0.105 0.000 2.026 287 K HA 0.047 4.367 4.320 -0.000 0.000 0.208 287 K C 2.334 178.867 176.600 -0.112 0.000 1.048 287 K CA 1.915 58.137 56.287 -0.108 0.000 0.929 287 K CB -0.587 31.839 32.500 -0.122 0.000 0.713 287 K HN 0.447 nan 8.250 nan 0.000 0.439 288 M N 0.171 119.672 119.600 -0.164 0.000 2.229 288 M HA 0.100 4.580 4.480 -0.000 0.000 0.264 288 M C 2.495 178.816 176.300 0.035 0.000 1.063 288 M CA 1.547 56.811 55.300 -0.061 0.000 1.114 288 M CB 0.035 32.399 32.600 -0.394 0.000 1.387 288 M HN 0.449 nan 8.290 nan 0.000 0.420 289 A N -0.618 122.157 122.820 -0.075 0.000 1.969 289 A HA -0.102 4.218 4.320 -0.000 0.000 0.218 289 A C 2.032 179.513 177.584 -0.171 0.000 1.169 289 A CA 1.389 53.370 52.037 -0.094 0.000 0.635 289 A CB -0.412 18.566 19.000 -0.036 0.000 0.810 289 A HN 0.406 nan 8.150 nan 0.000 0.445 290 E N -0.408 119.758 120.200 -0.056 0.000 2.060 290 E HA -0.082 4.268 4.350 -0.000 0.000 0.189 290 E C 1.916 178.461 176.600 -0.091 0.000 0.974 290 E CA 1.043 57.442 56.400 -0.002 0.000 0.808 290 E CB -0.370 29.350 29.700 0.034 0.000 0.768 290 E HN 0.646 nan 8.360 nan 0.000 0.453 291 E N 0.352 120.455 120.200 -0.162 0.000 2.012 291 E HA -0.148 4.202 4.350 -0.000 0.000 0.197 291 E C 1.695 178.030 176.600 -0.443 0.000 1.007 291 E CA 1.427 57.610 56.400 -0.361 0.000 0.816 291 E CB -0.247 29.117 29.700 -0.561 0.000 0.762 291 E HN 0.176 nan 8.360 nan 0.000 0.451 292 F N -1.459 118.443 119.950 -0.079 0.000 2.569 292 F HA 0.276 4.803 4.527 0.000 0.000 0.295 292 F C 1.530 177.277 175.800 -0.090 0.000 1.115 292 F CA 0.620 58.589 58.000 -0.051 0.000 1.450 292 F CB 0.356 39.350 39.000 -0.010 0.000 1.107 292 F HN 0.206 nan 8.300 nan 0.000 0.563 293 G N 1.008 109.775 108.800 -0.054 0.000 2.203 293 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.231 293 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.231 293 G C -0.280 174.449 174.900 -0.286 0.000 1.058 293 G CA -0.549 44.375 45.100 -0.294 0.000 0.781 293 G HN 0.070 nan 8.290 nan 0.000 0.496 294 L N 2.068 123.177 121.223 -0.190 0.000 2.422 294 L HA 0.319 4.658 4.340 -0.000 0.000 0.256 294 L C 0.802 177.608 176.870 -0.107 0.000 1.202 294 L CA -0.518 54.281 54.840 -0.068 0.000 1.119 294 L CB -1.257 40.817 42.059 0.025 0.000 1.383 294 L HN 0.331 nan 8.230 nan 0.000 0.411 295 H N 1.063 120.166 119.070 0.055 0.000 2.864 295 H HA 0.413 4.969 4.556 -0.000 0.000 0.281 295 H C 1.175 176.523 175.328 0.032 0.000 1.093 295 H CA 0.475 56.542 56.048 0.033 0.000 1.453 295 H CB 0.724 30.503 29.762 0.029 0.000 1.462 295 H HN 0.744 nan 8.280 nan 0.000 0.480 296 G N 2.552 111.436 108.800 0.140 0.000 2.165 296 G HA2 0.060 4.020 3.960 -0.000 0.000 0.226 296 G HA3 0.060 4.020 3.960 -0.000 0.000 0.226 296 G C 0.251 175.193 174.900 0.069 0.000 1.035 296 G CA -0.144 45.011 45.100 0.092 0.000 0.744 296 G HN 1.225 nan 8.290 nan 0.000 0.501 297 G N -1.868 106.957 108.800 0.043 0.000 2.535 297 G HA2 0.403 4.363 3.960 -0.000 0.000 0.662 297 G HA3 0.403 4.363 3.960 -0.000 0.000 0.662 297 G C 0.176 175.072 174.900 -0.006 0.000 1.417 297 G CA 0.238 45.353 45.100 0.025 0.000 0.866 297 G HN 0.607 nan 8.290 nan 0.000 0.647 298 M N 0.591 120.139 119.600 -0.087 0.000 2.808 298 M HA 0.206 4.686 4.480 -0.000 0.000 0.184 298 M C 2.295 178.333 176.300 -0.437 0.000 1.446 298 M CA 0.913 56.044 55.300 -0.282 0.000 1.397 298 M CB -0.299 32.055 32.600 -0.410 0.000 0.918 298 M HN 0.611 nan 8.290 nan 0.000 0.515 299 E N 0.278 120.103 120.200 -0.624 0.000 2.153 299 E HA -0.025 4.325 4.350 -0.000 0.000 0.194 299 E C 0.333 176.989 176.600 0.094 0.000 0.988 299 E CA 0.638 56.867 56.400 -0.285 0.000 0.811 299 E CB -0.073 29.535 29.700 -0.153 0.000 0.746 299 E HN 0.175 nan 8.360 nan 0.000 0.466 300 V N 0.289 120.242 119.914 0.066 0.000 2.760 300 V HA 0.245 4.365 4.120 -0.000 0.000 0.309 300 V C -0.635 175.473 176.094 0.023 0.000 1.077 300 V CA -0.793 61.537 62.300 0.050 0.000 0.910 300 V CB 2.267 34.136 31.823 0.077 0.000 1.008 300 V HN 0.066 nan 8.190 nan 0.000 0.424 301 T N 4.133 118.686 114.554 -0.001 0.000 2.940 301 T HA 0.034 4.384 4.350 -0.000 0.000 0.309 301 T C 0.922 175.645 174.700 0.038 0.000 1.056 301 T CA 1.022 63.135 62.100 0.022 0.000 1.137 301 T CB 0.773 69.646 68.868 0.008 0.000 0.976 301 T HN 0.983 nan 8.240 nan 0.000 0.547 302 D N 1.509 121.962 120.400 0.089 0.000 2.178 302 D HA -0.118 4.522 4.640 -0.000 0.000 0.201 302 D C 1.944 178.303 176.300 0.099 0.000 0.980 302 D CA 1.247 55.332 54.000 0.142 0.000 0.842 302 D CB 0.086 40.992 40.800 0.176 0.000 0.948 302 D HN 0.776 nan 8.370 nan 0.000 0.472 303 E N -0.503 119.730 120.200 0.053 0.000 2.077 303 E HA -0.161 4.189 4.350 -0.000 0.000 0.193 303 E C 1.883 178.477 176.600 -0.011 0.000 0.989 303 E CA 1.126 57.542 56.400 0.027 0.000 0.800 303 E CB 0.139 29.849 29.700 0.017 0.000 0.746 303 E HN 0.199 nan 8.360 nan 0.000 0.452 304 V N 0.507 120.386 119.914 -0.060 0.000 2.488 304 V HA -0.152 3.968 4.120 -0.000 0.000 0.246 304 V C 2.010 177.987 176.094 -0.195 0.000 1.046 304 V CA 1.394 63.594 62.300 -0.166 0.000 1.053 304 V CB -0.587 31.050 31.823 -0.310 0.000 0.679 304 V HN 0.312 nan 8.190 nan 0.000 0.458 305 F N 1.205 120.981 119.950 -0.290 0.000 2.216 305 F HA -0.101 4.426 4.527 0.000 0.000 0.300 305 F C 2.203 177.922 175.800 -0.134 0.000 1.085 305 F CA 1.448 59.289 58.000 -0.264 0.000 1.326 305 F CB 0.194 38.928 39.000 -0.444 0.000 1.027 305 F HN 0.139 nan 8.300 nan 0.000 0.497 306 E N -0.127 120.073 120.200 -0.000 0.000 2.476 306 E HA 0.083 4.433 4.350 -0.000 0.000 0.196 306 E C 0.799 177.390 176.600 -0.016 0.000 1.029 306 E CA 0.015 56.416 56.400 0.002 0.000 0.896 306 E CB -0.060 29.691 29.700 0.085 0.000 1.012 306 E HN 0.133 nan 8.360 nan 0.000 0.475 307 S N 0.308 115.984 115.700 -0.039 0.000 2.580 307 S HA 0.186 4.656 4.470 -0.000 0.000 0.266 307 S C 1.369 175.962 174.600 -0.012 0.000 1.354 307 S CA 0.354 58.540 58.200 -0.024 0.000 1.008 307 S CB 1.038 64.215 63.200 -0.039 0.000 0.898 307 S HN 0.268 nan 8.310 nan 0.000 0.555 308 A N 2.917 125.739 122.820 0.005 0.000 2.121 308 A HA 0.186 4.506 4.320 -0.000 0.000 0.218 308 A C 2.202 179.804 177.584 0.030 0.000 1.154 308 A CA 1.503 53.550 52.037 0.018 0.000 0.679 308 A CB -1.058 17.955 19.000 0.021 0.000 0.795 308 A HN 1.046 nan 8.150 nan 0.000 0.458 309 A N -0.656 122.182 122.820 0.030 0.000 1.969 309 A HA 0.108 4.428 4.320 -0.000 0.000 0.218 309 A C 1.614 179.243 177.584 0.075 0.000 1.169 309 A CA 0.989 53.060 52.037 0.057 0.000 0.635 309 A CB -0.616 18.425 19.000 0.069 0.000 0.810 309 A HN 0.407 nan 8.150 nan 0.000 0.445 310 S N 0.189 115.916 115.700 0.045 0.000 2.515 310 S HA 0.293 4.763 4.470 -0.000 0.000 0.285 310 S C 0.627 175.186 174.600 -0.068 0.000 1.265 310 S CA 0.148 58.356 58.200 0.014 0.000 1.079 310 S CB -0.276 62.833 63.200 -0.152 0.000 0.877 310 S HN 0.540 nan 8.310 nan 0.000 0.493 311 I N 3.386 123.875 120.570 -0.136 0.000 3.707 311 I HA 0.236 4.406 4.170 -0.000 0.000 0.330 311 I C 1.087 177.050 176.117 -0.256 0.000 1.572 311 I CA -0.508 60.687 61.300 -0.175 0.000 1.104 311 I CB 0.187 37.996 38.000 -0.319 0.000 1.240 311 I HN 0.473 nan 8.210 nan 0.000 0.475 312 V N -1.890 117.792 119.914 -0.387 0.000 2.594 312 V HA -0.164 3.956 4.120 -0.000 0.000 0.253 312 V C 2.028 177.836 176.094 -0.478 0.000 1.069 312 V CA 1.599 63.587 62.300 -0.519 0.000 1.082 312 V CB -1.202 30.190 31.823 -0.717 0.000 0.680 312 V HN 0.398 nan 8.190 nan 0.000 0.469 313 F N 1.026 120.899 119.950 -0.129 0.000 2.416 313 F HA 0.114 4.641 4.527 -0.000 0.000 0.296 313 F C 2.313 178.087 175.800 -0.042 0.000 1.099 313 F CA 1.050 59.011 58.000 -0.066 0.000 1.427 313 F CB -0.540 38.427 39.000 -0.056 0.000 1.079 313 F HN 0.173 nan 8.300 nan 0.000 0.536 314 D N -0.011 120.444 120.400 0.092 0.000 2.097 314 D HA -0.211 4.429 4.640 -0.000 0.000 0.197 314 D C 2.185 178.497 176.300 0.019 0.000 0.984 314 D CA 1.110 55.157 54.000 0.078 0.000 0.826 314 D CB -0.356 40.509 40.800 0.108 0.000 0.973 314 D HN 0.371 nan 8.370 nan 0.000 0.460 315 Q N 0.936 120.690 119.800 -0.075 0.000 2.045 315 Q HA -0.201 4.138 4.340 -0.000 0.000 0.206 315 Q C 2.128 178.089 176.000 -0.065 0.000 0.991 315 Q CA 1.973 57.706 55.803 -0.116 0.000 0.851 315 Q CB -0.114 28.484 28.738 -0.233 0.000 0.911 315 Q HN 0.156 nan 8.270 nan 0.000 0.418 316 A N 0.871 123.658 122.820 -0.054 0.000 1.908 316 A HA -0.265 4.055 4.320 -0.000 0.000 0.218 316 A C 1.947 179.538 177.584 0.011 0.000 1.181 316 A CA 1.769 53.803 52.037 -0.005 0.000 0.627 316 A CB -0.808 18.221 19.000 0.049 0.000 0.818 316 A HN 0.679 nan 8.150 nan 0.000 0.445 317 E N -0.214 120.010 120.200 0.039 0.000 2.110 317 E HA -0.208 4.142 4.350 -0.000 0.000 0.193 317 E C 1.315 177.916 176.600 0.001 0.000 0.988 317 E CA 1.114 57.529 56.400 0.024 0.000 0.804 317 E CB -0.158 29.593 29.700 0.086 0.000 0.745 317 E HN 0.528 nan 8.360 nan 0.000 0.458 318 N N 0.638 119.369 118.700 0.052 0.000 2.520 318 N HA -0.079 4.661 4.740 -0.000 0.000 0.185 318 N C 1.487 176.982 175.510 -0.026 0.000 1.068 318 N CA 0.332 53.431 53.050 0.081 0.000 0.911 318 N CB -0.077 38.437 38.487 0.045 0.000 0.961 318 N HN 0.142 nan 8.380 nan 0.000 0.446 319 R N 0.608 121.064 120.500 -0.074 0.000 2.091 319 R HA -0.126 4.214 4.340 -0.000 0.000 0.238 319 R C 2.055 178.234 176.300 -0.203 0.000 1.136 319 R CA 1.152 57.182 56.100 -0.117 0.000 0.959 319 R CB -0.669 29.583 30.300 -0.080 0.000 0.856 319 R HN 0.422 nan 8.270 nan 0.000 0.437 320 M N -0.642 118.802 119.600 -0.259 0.000 2.288 320 M HA 0.006 4.486 4.480 -0.000 0.000 0.266 320 M C 1.671 177.750 176.300 -0.369 0.000 1.072 320 M CA 1.676 56.762 55.300 -0.356 0.000 1.132 320 M CB -0.497 31.881 32.600 -0.369 0.000 1.386 320 M HN -0.008 nan 8.290 nan 0.000 0.432 321 H N -0.062 118.906 119.070 -0.171 0.000 2.357 321 H HA -0.019 4.537 4.556 -0.000 0.000 0.301 321 H C 2.006 177.200 175.328 -0.224 0.000 1.082 321 H CA 2.054 58.001 56.048 -0.169 0.000 1.342 321 H CB -0.899 28.791 29.762 -0.120 0.000 1.389 321 H HN 0.443 nan 8.280 nan 0.000 0.511 322 T N 1.329 115.815 114.554 -0.112 0.000 2.684 322 T HA -0.107 4.243 4.350 -0.000 0.000 0.267 322 T C 2.327 176.804 174.700 -0.372 0.000 1.036 322 T CA 1.065 63.034 62.100 -0.219 0.000 1.148 322 T CB -0.298 68.463 68.868 -0.178 0.000 0.863 322 T HN 0.198 nan 8.240 nan 0.000 0.436 323 I N 0.406 120.709 120.570 -0.444 0.000 2.315 323 I HA -0.121 4.048 4.170 -0.000 0.000 0.248 323 I C 2.576 178.313 176.117 -0.633 0.000 1.117 323 I CA 1.123 62.020 61.300 -0.671 0.000 1.404 323 I CB -0.230 37.242 38.000 -0.879 0.000 1.071 323 I HN 0.202 nan 8.210 nan 0.000 0.419 324 K N 1.243 121.374 120.400 -0.449 0.000 2.057 324 K HA -0.209 4.111 4.320 -0.000 0.000 0.207 324 K C 2.159 178.566 176.600 -0.321 0.000 1.049 324 K CA 1.519 57.602 56.287 -0.340 0.000 0.931 324 K CB -0.077 32.296 32.500 -0.211 0.000 0.714 324 K HN 0.296 nan 8.250 nan 0.000 0.440 325 A N 0.601 123.229 122.820 -0.319 0.000 1.902 325 A HA -0.112 4.208 4.320 -0.000 0.000 0.217 325 A C 2.231 179.553 177.584 -0.438 0.000 1.181 325 A CA 1.597 53.441 52.037 -0.322 0.000 0.623 325 A CB -0.648 18.171 19.000 -0.303 0.000 0.818 325 A HN 0.174 nan 8.150 nan 0.000 0.443 326 V N -0.091 119.476 119.914 -0.579 0.000 2.343 326 V HA -0.318 3.802 4.120 -0.000 0.000 0.247 326 V C 2.650 178.396 176.094 -0.580 0.000 1.051 326 V CA 2.294 64.170 62.300 -0.707 0.000 1.036 326 V CB -0.634 30.620 31.823 -0.948 0.000 0.654 326 V HN 0.574 nan 8.190 nan 0.000 0.451 327 M N -0.023 119.209 119.600 -0.613 0.000 2.200 327 M HA -0.110 4.370 4.480 -0.000 0.000 0.265 327 M C 2.206 178.399 176.300 -0.179 0.000 1.066 327 M CA 1.787 56.795 55.300 -0.488 0.000 1.127 327 M CB -0.402 31.899 32.600 -0.499 0.000 1.379 327 M HN 0.474 nan 8.290 nan 0.000 0.420 328 V N -2.427 117.383 119.914 -0.174 0.000 2.667 328 V HA 0.006 4.125 4.120 -0.000 0.000 0.252 328 V C 2.258 178.337 176.094 -0.025 0.000 1.065 328 V CA 1.436 63.699 62.300 -0.062 0.000 1.083 328 V CB -1.557 30.224 31.823 -0.070 0.000 0.692 328 V HN 0.336 nan 8.190 nan 0.000 0.468 329 A N 1.985 124.731 122.820 -0.122 0.000 1.897 329 A HA -0.102 4.218 4.320 -0.000 0.000 0.215 329 A C 2.439 180.093 177.584 0.115 0.000 1.181 329 A CA 2.316 54.297 52.037 -0.092 0.000 0.620 329 A CB -1.083 17.645 19.000 -0.454 0.000 0.821 329 A HN 0.748 nan 8.150 nan 0.000 0.443 330 T N -3.766 110.859 114.554 0.119 0.000 3.081 330 T HA 0.184 4.534 4.350 -0.000 0.000 0.255 330 T C 1.181 175.984 174.700 0.172 0.000 1.113 330 T CA 0.863 63.103 62.100 0.233 0.000 1.082 330 T CB 0.054 69.149 68.868 0.379 0.000 0.939 330 T HN 0.074 nan 8.240 nan 0.000 0.506 331 L N 0.450 121.806 121.223 0.221 0.000 2.672 331 L HA 0.508 4.848 4.340 -0.000 0.000 0.236 331 L C 0.698 177.802 176.870 0.390 0.000 1.092 331 L CA 0.231 55.214 54.840 0.239 0.000 0.887 331 L CB 0.380 42.579 42.059 0.234 0.000 1.168 331 L HN 0.133 nan 8.230 nan 0.000 0.502 332 S N 0.171 116.095 115.700 0.374 0.000 2.549 332 S HA 0.543 5.013 4.470 -0.000 0.000 0.297 332 S C -0.559 174.199 174.600 0.263 0.000 1.115 332 S CA -0.887 57.495 58.200 0.302 0.000 1.059 332 S CB 1.661 64.955 63.200 0.156 0.000 1.046 332 S HN 0.326 nan 8.310 nan 0.000 0.506 333 K N 0.000 120.435 120.400 0.059 0.000 2.780 333 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 333 K CA 0.000 56.209 56.287 -0.131 0.000 0.838 333 K CB 0.000 32.479 32.500 -0.035 0.000 1.064 333 K HN 0.000 nan 8.250 nan 0.000 0.543