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 1qqb_1_A DATA FIRST_RESID 3 DATA SEQUENCE TIKDVAKRAN VSTTTVSHVI NKTRFVAEET RNAVWAAIKE LHYSPSAVAR DATA SEQUENCE SLAVNHTKSI GLLATSSEAA YFAEIIEAVE KNCFQKGYTL ILGNAWNNLE DATA SEQUENCE KQRAYLSMMA QKRVDGLLVM CSEYPEPLLA MLEEYRHIPM VVMDWGEAKA DATA SEQUENCE DFTDAVIDNA FEGGYMAGRY LIERGHREIG VIPGPLERNT GAGRLAGFMK DATA SEQUENCE AMEEAMIKVP ESWIVQGDFE PESGYRAMQQ ILSQPHRPTA VFCGGDIMAM DATA SEQUENCE GALCAADEMG LRVPQDVSLI GYDNVRNARY FTPALTTIHQ PKDSLGETAF DATA SEQUENCE NMLLDRIVNK REEPQSIEVH PRLIERRSVA DGPFRDYR 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 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.647 174.700 -0.088 0.000 1.109 3 T CA 0.000 62.145 62.100 0.074 0.000 1.349 3 T CB 0.000 68.996 68.868 0.213 0.000 0.612 4 I N 1.449 121.984 120.570 -0.059 0.000 2.423 4 I HA -0.135 4.034 4.170 -0.001 0.000 0.254 4 I C 1.902 177.883 176.117 -0.227 0.000 1.151 4 I CA 1.558 62.690 61.300 -0.280 0.000 1.421 4 I CB 0.059 38.001 38.000 -0.096 0.000 1.079 4 I HN 0.135 nan 8.210 nan 0.000 0.431 5 K N 0.884 121.211 120.400 -0.121 0.000 2.057 5 K HA -0.158 4.161 4.320 -0.001 0.000 0.206 5 K C 1.657 178.195 176.600 -0.104 0.000 1.050 5 K CA 1.585 57.817 56.287 -0.092 0.000 0.935 5 K CB -0.234 32.235 32.500 -0.051 0.000 0.715 5 K HN 0.341 nan 8.250 nan 0.000 0.439 6 D N 0.063 120.402 120.400 -0.102 0.000 2.149 6 D HA -0.148 4.491 4.640 -0.001 0.000 0.198 6 D C 1.868 178.092 176.300 -0.127 0.000 0.990 6 D CA 1.365 55.313 54.000 -0.087 0.000 0.839 6 D CB -0.278 40.491 40.800 -0.052 0.000 0.948 6 D HN 0.028 nan 8.370 nan 0.000 0.460 7 V N 1.800 121.577 119.914 -0.228 0.000 2.244 7 V HA -0.204 3.915 4.120 -0.001 0.000 0.244 7 V C 2.728 178.714 176.094 -0.180 0.000 1.042 7 V CA 1.728 63.875 62.300 -0.254 0.000 1.006 7 V CB -1.271 30.270 31.823 -0.470 0.000 0.641 7 V HN 0.161 nan 8.190 nan 0.000 0.446 8 A N 0.575 123.286 122.820 -0.181 0.000 1.881 8 A HA -0.397 3.922 4.320 -0.001 0.000 0.219 8 A C 2.367 179.895 177.584 -0.093 0.000 1.215 8 A CA 3.010 54.969 52.037 -0.131 0.000 0.648 8 A CB -0.775 18.158 19.000 -0.111 0.000 0.832 8 A HN 0.585 nan 8.150 nan 0.000 0.455 9 K N -0.968 119.384 120.400 -0.080 0.000 2.063 9 K HA -0.223 4.096 4.320 -0.001 0.000 0.208 9 K C 2.285 178.856 176.600 -0.049 0.000 1.048 9 K CA 1.818 58.072 56.287 -0.056 0.000 0.928 9 K CB -0.144 32.327 32.500 -0.048 0.000 0.713 9 K HN 0.348 nan 8.250 nan 0.000 0.442 10 R N 0.116 120.583 120.500 -0.056 0.000 2.081 10 R HA -0.021 4.318 4.340 -0.001 0.000 0.235 10 R C 1.695 177.971 176.300 -0.040 0.000 1.131 10 R CA 1.660 57.736 56.100 -0.040 0.000 0.960 10 R CB -0.361 29.916 30.300 -0.037 0.000 0.856 10 R HN 0.277 nan 8.270 nan 0.000 0.436 11 A N 0.332 123.116 122.820 -0.059 0.000 2.251 11 A HA 0.079 4.398 4.320 -0.001 0.000 0.209 11 A C -0.294 177.259 177.584 -0.052 0.000 1.187 11 A CA 0.340 52.342 52.037 -0.057 0.000 0.823 11 A CB -0.716 18.234 19.000 -0.084 0.000 0.846 11 A HN 0.670 nan 8.150 nan 0.000 0.486 12 N N -1.474 117.197 118.700 -0.048 0.000 2.688 12 N HA -0.094 4.645 4.740 -0.001 0.000 0.258 12 N C -0.301 175.183 175.510 -0.043 0.000 1.016 12 N CA 0.767 53.794 53.050 -0.040 0.000 0.747 12 N CB -2.409 36.061 38.487 -0.028 0.000 0.895 12 N HN 1.106 nan 8.380 nan 0.000 0.543 13 V N -4.861 115.020 119.914 -0.054 0.000 3.202 13 V HA 0.900 5.019 4.120 -0.001 0.000 0.306 13 V C 0.509 176.570 176.094 -0.054 0.000 1.283 13 V CA -0.606 61.662 62.300 -0.054 0.000 1.065 13 V CB 1.597 33.377 31.823 -0.070 0.000 1.079 13 V HN 0.446 nan 8.190 nan 0.000 0.448 14 S N 0.030 115.703 115.700 -0.045 0.000 2.661 14 S HA 0.339 4.809 4.470 -0.001 0.000 0.265 14 S C 1.210 175.777 174.600 -0.055 0.000 1.225 14 S CA 0.344 58.520 58.200 -0.040 0.000 0.986 14 S CB 0.923 64.111 63.200 -0.021 0.000 1.008 14 S HN 1.681 nan 8.310 nan 0.000 0.565 15 T N -2.266 112.256 114.554 -0.054 0.000 2.942 15 T HA -0.042 4.308 4.350 -0.001 0.000 0.265 15 T C 1.785 176.451 174.700 -0.056 0.000 1.062 15 T CA 1.303 63.359 62.100 -0.073 0.000 1.139 15 T CB -1.410 67.418 68.868 -0.067 0.000 0.883 15 T HN 0.624 nan 8.240 nan 0.000 0.468 16 T N 2.295 116.839 114.554 -0.018 0.000 2.665 16 T HA -0.162 4.187 4.350 -0.001 0.000 0.268 16 T C 2.149 176.913 174.700 0.108 0.000 1.035 16 T CA 2.035 64.155 62.100 0.034 0.000 1.151 16 T CB -1.033 67.884 68.868 0.082 0.000 0.862 16 T HN 0.488 nan 8.240 nan 0.000 0.438 17 T N 1.759 116.343 114.554 0.050 0.000 2.595 17 T HA -0.114 4.235 4.350 -0.001 0.000 0.264 17 T C 2.179 176.856 174.700 -0.039 0.000 1.058 17 T CA 1.377 63.491 62.100 0.023 0.000 1.166 17 T CB -0.703 68.141 68.868 -0.039 0.000 0.863 17 T HN 0.134 nan 8.240 nan 0.000 0.415 18 V N 1.525 121.374 119.914 -0.109 0.000 2.277 18 V HA -0.245 3.874 4.120 -0.001 0.000 0.253 18 V C 2.705 178.701 176.094 -0.164 0.000 1.067 18 V CA 2.318 64.506 62.300 -0.187 0.000 1.047 18 V CB -1.037 30.660 31.823 -0.208 0.000 0.649 18 V HN 0.607 nan 8.190 nan 0.000 0.447 19 S N -0.880 114.748 115.700 -0.121 0.000 2.354 19 S HA -0.286 4.183 4.470 -0.001 0.000 0.219 19 S C 2.027 176.541 174.600 -0.143 0.000 1.035 19 S CA 1.886 60.002 58.200 -0.140 0.000 1.037 19 S CB -0.590 62.502 63.200 -0.181 0.000 0.956 19 S HN 0.729 nan 8.310 nan 0.000 0.428 20 H N 0.657 119.680 119.070 -0.079 0.000 2.426 20 H HA -0.082 4.473 4.556 -0.002 0.000 0.298 20 H C 2.439 177.712 175.328 -0.092 0.000 1.107 20 H CA 1.776 57.785 56.048 -0.066 0.000 1.298 20 H CB -0.828 28.897 29.762 -0.062 0.000 1.377 20 H HN 0.498 nan 8.280 nan 0.000 0.519 21 V N 0.209 120.101 119.914 -0.037 0.000 2.358 21 V HA -0.153 3.966 4.120 -0.001 0.000 0.246 21 V C 2.348 178.358 176.094 -0.140 0.000 1.047 21 V CA 1.361 63.571 62.300 -0.151 0.000 1.035 21 V CB -0.693 30.925 31.823 -0.342 0.000 0.658 21 V HN 0.140 nan 8.190 nan 0.000 0.452 22 I N 2.090 122.550 120.570 -0.184 0.000 2.226 22 I HA -0.191 3.979 4.170 -0.001 0.000 0.245 22 I C 2.041 178.188 176.117 0.050 0.000 1.100 22 I CA 2.095 63.350 61.300 -0.075 0.000 1.374 22 I CB -0.325 37.641 38.000 -0.057 0.000 1.057 22 I HN 0.558 nan 8.210 nan 0.000 0.413 23 N N 0.796 119.505 118.700 0.016 0.000 2.235 23 N HA 0.055 4.794 4.740 -0.001 0.000 0.209 23 N C -0.349 175.198 175.510 0.061 0.000 1.122 23 N CA 0.010 53.083 53.050 0.037 0.000 0.845 23 N CB 0.300 38.788 38.487 0.001 0.000 1.004 23 N HN 0.275 nan 8.380 nan 0.000 0.499 24 K N 0.152 120.598 120.400 0.076 0.000 3.071 24 K HA -0.183 4.136 4.320 -0.001 0.000 0.262 24 K C 0.619 177.280 176.600 0.102 0.000 0.977 24 K CA 0.807 57.145 56.287 0.085 0.000 0.721 24 K CB -2.210 30.341 32.500 0.086 0.000 1.293 24 K HN 0.165 nan 8.250 nan 0.000 0.475 25 T N -0.244 114.399 114.554 0.148 0.000 3.100 25 T HA 0.002 4.351 4.350 -0.001 0.000 0.253 25 T C 0.476 175.321 174.700 0.242 0.000 1.118 25 T CA 0.717 62.934 62.100 0.195 0.000 1.058 25 T CB 0.038 68.987 68.868 0.135 0.000 0.953 25 T HN 0.616 nan 8.240 nan 0.000 0.515 26 R N -0.958 119.642 120.500 0.166 0.000 2.728 26 R HA 0.331 4.671 4.340 -0.001 0.000 0.274 26 R C -1.495 174.818 176.300 0.021 0.000 1.032 26 R CA -0.922 55.197 56.100 0.032 0.000 0.866 26 R CB -0.158 30.028 30.300 -0.189 0.000 1.263 26 R HN 0.056 nan 8.270 nan 0.000 0.475 27 F N 2.240 122.154 119.950 -0.060 0.000 2.529 27 F HA 0.432 4.958 4.527 -0.002 0.000 0.365 27 F C -0.890 174.876 175.800 -0.056 0.000 1.102 27 F CA 0.632 58.608 58.000 -0.040 0.000 1.271 27 F CB 0.954 39.937 39.000 -0.029 0.000 1.120 27 F HN 0.219 nan 8.300 nan 0.000 0.579 28 V N 5.982 125.185 119.914 -1.185 0.000 2.686 28 V HA 0.566 4.685 4.120 -0.001 0.000 0.306 28 V C -0.067 175.423 176.094 -1.007 0.000 1.065 28 V CA -1.017 60.788 62.300 -0.824 0.000 0.894 28 V CB 1.207 32.793 31.823 -0.395 0.000 1.004 28 V HN 1.108 nan 8.190 nan 0.000 0.424 29 A N 2.757 125.283 122.820 -0.490 0.000 2.561 29 A HA 0.135 4.455 4.320 -0.001 0.000 0.234 29 A C 1.283 178.775 177.584 -0.154 0.000 1.055 29 A CA 0.406 52.339 52.037 -0.173 0.000 0.756 29 A CB 0.001 19.002 19.000 0.002 0.000 0.986 29 A HN 1.004 nan 8.150 nan 0.000 0.505 30 E N 1.132 121.302 120.200 -0.051 0.000 2.026 30 E HA -0.266 4.083 4.350 -0.001 0.000 0.206 30 E C 1.768 178.366 176.600 -0.003 0.000 1.028 30 E CA 2.274 58.668 56.400 -0.011 0.000 0.845 30 E CB -0.150 29.573 29.700 0.038 0.000 0.772 30 E HN 0.894 nan 8.360 nan 0.000 0.462 31 E N -0.183 120.021 120.200 0.007 0.000 2.086 31 E HA -0.225 4.124 4.350 -0.001 0.000 0.200 31 E C 2.191 178.785 176.600 -0.011 0.000 1.012 31 E CA 1.817 58.222 56.400 0.008 0.000 0.812 31 E CB -0.412 29.292 29.700 0.008 0.000 0.743 31 E HN 0.233 nan 8.360 nan 0.000 0.453 32 T N 1.029 115.560 114.554 -0.038 0.000 2.607 32 T HA -0.210 4.139 4.350 -0.001 0.000 0.267 32 T C 1.845 176.489 174.700 -0.093 0.000 1.049 32 T CA 1.435 63.494 62.100 -0.069 0.000 1.162 32 T CB -0.261 68.554 68.868 -0.088 0.000 0.863 32 T HN 0.154 nan 8.240 nan 0.000 0.424 33 R N 0.823 121.262 120.500 -0.102 0.000 2.113 33 R HA -0.141 4.199 4.340 -0.001 0.000 0.244 33 R C 2.436 178.734 176.300 -0.004 0.000 1.142 33 R CA 2.033 58.070 56.100 -0.106 0.000 0.953 33 R CB -0.542 29.753 30.300 -0.009 0.000 0.860 33 R HN 0.566 nan 8.270 nan 0.000 0.438 34 N N -0.157 118.593 118.700 0.084 0.000 2.036 34 N HA -0.212 4.527 4.740 -0.001 0.000 0.195 34 N C 1.860 177.438 175.510 0.114 0.000 1.037 34 N CA 1.216 54.357 53.050 0.150 0.000 0.855 34 N CB -0.205 38.337 38.487 0.093 0.000 1.033 34 N HN 0.246 nan 8.380 nan 0.000 0.423 35 A N 0.981 123.819 122.820 0.031 0.000 1.873 35 A HA -0.152 4.167 4.320 -0.001 0.000 0.218 35 A C 2.458 180.030 177.584 -0.020 0.000 1.193 35 A CA 1.539 53.580 52.037 0.006 0.000 0.629 35 A CB -1.001 17.985 19.000 -0.024 0.000 0.826 35 A HN 0.125 nan 8.150 nan 0.000 0.447 36 V N -2.190 117.660 119.914 -0.107 0.000 2.287 36 V HA -0.332 3.787 4.120 -0.001 0.000 0.248 36 V C 2.273 178.268 176.094 -0.166 0.000 1.053 36 V CA 1.977 64.144 62.300 -0.221 0.000 1.027 36 V CB -1.276 30.299 31.823 -0.413 0.000 0.646 36 V HN 0.778 nan 8.190 nan 0.000 0.447 37 W N 0.019 121.306 121.300 -0.022 0.000 2.335 37 W HA -0.205 4.456 4.660 0.002 0.000 0.311 37 W C 2.677 179.187 176.519 -0.014 0.000 1.213 37 W CA 1.223 58.560 57.345 -0.013 0.000 1.274 37 W CB -0.370 29.080 29.460 -0.016 0.000 1.148 37 W HN 0.231 nan 8.180 nan 0.000 0.498 38 A N 0.478 123.454 122.820 0.259 0.000 1.865 38 A HA -0.206 4.113 4.320 -0.001 0.000 0.217 38 A C 1.986 179.630 177.584 0.100 0.000 1.191 38 A CA 2.668 54.791 52.037 0.142 0.000 0.623 38 A CB -1.504 17.549 19.000 0.089 0.000 0.826 38 A HN 0.258 nan 8.150 nan 0.000 0.444 39 A N 0.052 122.905 122.820 0.056 0.000 1.892 39 A HA -0.171 4.148 4.320 -0.001 0.000 0.218 39 A C 2.073 179.685 177.584 0.047 0.000 1.188 39 A CA 1.810 53.858 52.037 0.018 0.000 0.631 39 A CB -0.668 18.306 19.000 -0.043 0.000 0.822 39 A HN 0.467 nan 8.150 nan 0.000 0.447 40 I N -0.610 120.009 120.570 0.082 0.000 2.151 40 I HA -0.255 3.914 4.170 -0.001 0.000 0.243 40 I C 2.345 178.570 176.117 0.181 0.000 1.080 40 I CA 1.808 63.214 61.300 0.176 0.000 1.339 40 I CB -0.972 37.245 38.000 0.361 0.000 1.039 40 I HN 0.236 nan 8.210 nan 0.000 0.409 41 K N 1.183 121.673 120.400 0.150 0.000 1.984 41 K HA -0.145 4.175 4.320 -0.001 0.000 0.209 41 K C 1.974 178.573 176.600 -0.002 0.000 1.046 41 K CA 1.284 57.593 56.287 0.037 0.000 0.934 41 K CB -0.699 31.811 32.500 0.017 0.000 0.717 41 K HN 0.425 nan 8.250 nan 0.000 0.438 42 E N 0.462 120.694 120.200 0.054 0.000 2.033 42 E HA -0.184 4.165 4.350 -0.001 0.000 0.199 42 E C 1.851 178.542 176.600 0.151 0.000 1.011 42 E CA 1.139 57.592 56.400 0.089 0.000 0.815 42 E CB -0.296 29.446 29.700 0.070 0.000 0.755 42 E HN -0.019 nan 8.360 nan 0.000 0.451 43 L N 0.162 121.462 121.223 0.127 0.000 2.349 43 L HA -0.112 4.227 4.340 -0.001 0.000 0.220 43 L C 0.174 177.211 176.870 0.278 0.000 1.130 43 L CA 1.360 56.296 54.840 0.161 0.000 0.791 43 L CB -1.004 41.120 42.059 0.109 0.000 0.918 43 L HN 0.281 nan 8.230 nan 0.000 0.444 44 H N -2.989 116.153 119.070 0.120 0.000 2.819 44 H HA -0.267 4.288 4.556 -0.002 0.000 0.323 44 H C -0.210 175.209 175.328 0.151 0.000 1.243 44 H CA 0.262 56.377 56.048 0.112 0.000 1.163 44 H CB -1.597 28.209 29.762 0.073 0.000 1.493 44 H HN 0.295 nan 8.280 nan 0.000 0.434 45 Y N 0.965 121.328 120.300 0.105 0.000 2.335 45 Y HA 0.433 4.982 4.550 -0.002 0.000 0.331 45 Y C -0.005 175.941 175.900 0.076 0.000 1.094 45 Y CA 0.005 58.155 58.100 0.083 0.000 1.253 45 Y CB 1.116 39.610 38.460 0.056 0.000 1.203 45 Y HN 0.291 nan 8.280 nan 0.000 0.508 46 S N 8.542 123.895 115.700 -0.578 0.000 2.707 46 S HA 0.548 5.018 4.470 -0.001 0.000 0.303 46 S C -3.050 171.052 174.600 -0.831 0.000 1.132 46 S CA -1.538 56.350 58.200 -0.520 0.000 1.046 46 S CB 0.785 63.865 63.200 -0.199 0.000 1.004 46 S HN 0.548 nan 8.310 nan 0.000 0.483 47 P HA 0.141 nan 4.420 nan 0.000 0.271 47 P C -0.346 176.823 177.300 -0.218 0.000 1.220 47 P CA -0.099 62.680 63.100 -0.534 0.000 0.768 47 P CB 0.824 32.391 31.700 -0.222 0.000 0.848 48 S N 2.278 117.916 115.700 -0.104 0.000 2.488 48 S HA 0.262 4.731 4.470 -0.001 0.000 0.278 48 S C 1.406 175.976 174.600 -0.050 0.000 1.259 48 S CA -0.084 58.081 58.200 -0.059 0.000 1.061 48 S CB -0.052 63.136 63.200 -0.020 0.000 0.910 48 S HN 0.470 nan 8.310 nan 0.000 0.491 49 A N 4.722 127.510 122.820 -0.053 0.000 2.168 49 A HA 0.078 4.397 4.320 -0.001 0.000 0.215 49 A C 2.008 179.564 177.584 -0.047 0.000 1.152 49 A CA 1.073 53.079 52.037 -0.052 0.000 0.716 49 A CB -0.620 18.351 19.000 -0.048 0.000 0.794 49 A HN 1.275 nan 8.150 nan 0.000 0.465 50 V N -1.093 118.801 119.914 -0.033 0.000 2.535 50 V HA 0.055 4.174 4.120 -0.001 0.000 0.246 50 V C 2.428 178.505 176.094 -0.029 0.000 1.045 50 V CA 1.897 64.182 62.300 -0.026 0.000 1.058 50 V CB -0.579 31.237 31.823 -0.012 0.000 0.689 50 V HN 0.489 nan 8.190 nan 0.000 0.461 51 A N 1.027 123.833 122.820 -0.023 0.000 1.865 51 A HA -0.253 4.067 4.320 -0.001 0.000 0.217 51 A C 2.465 180.027 177.584 -0.036 0.000 1.191 51 A CA 2.276 54.302 52.037 -0.019 0.000 0.623 51 A CB -0.843 18.155 19.000 -0.004 0.000 0.826 51 A HN 0.660 nan 8.150 nan 0.000 0.444 52 R N -0.293 120.180 120.500 -0.046 0.000 2.081 52 R HA -0.104 4.235 4.340 -0.001 0.000 0.235 52 R C 2.195 178.428 176.300 -0.113 0.000 1.131 52 R CA 1.851 57.907 56.100 -0.073 0.000 0.960 52 R CB -0.366 29.889 30.300 -0.075 0.000 0.856 52 R HN 0.449 nan 8.270 nan 0.000 0.436 53 S N 0.961 116.594 115.700 -0.110 0.000 2.399 53 S HA -0.123 4.346 4.470 -0.001 0.000 0.231 53 S C 1.641 176.176 174.600 -0.109 0.000 1.022 53 S CA 0.953 59.065 58.200 -0.146 0.000 0.983 53 S CB -0.259 62.883 63.200 -0.096 0.000 0.803 53 S HN 0.264 nan 8.310 nan 0.000 0.480 54 L N 1.943 123.127 121.223 -0.064 0.000 2.017 54 L HA 0.014 4.353 4.340 -0.001 0.000 0.208 54 L C 2.360 179.204 176.870 -0.043 0.000 1.073 54 L CA 1.944 56.760 54.840 -0.039 0.000 0.745 54 L CB -1.224 40.821 42.059 -0.023 0.000 0.894 54 L HN 0.250 nan 8.230 nan 0.000 0.432 55 A N -1.038 121.750 122.820 -0.053 0.000 1.898 55 A HA -0.105 4.215 4.320 -0.001 0.000 0.216 55 A C 2.168 179.717 177.584 -0.058 0.000 1.181 55 A CA 2.054 54.063 52.037 -0.048 0.000 0.620 55 A CB -1.034 17.938 19.000 -0.047 0.000 0.819 55 A HN 0.458 nan 8.150 nan 0.000 0.442 56 V N -3.978 115.869 119.914 -0.111 0.000 3.052 56 V HA 0.153 4.272 4.120 -0.001 0.000 0.254 56 V C 0.741 176.775 176.094 -0.100 0.000 1.100 56 V CA 1.281 63.503 62.300 -0.130 0.000 1.112 56 V CB -1.260 30.408 31.823 -0.257 0.000 0.738 56 V HN 0.594 nan 8.190 nan 0.000 0.469 57 N N 1.141 119.773 118.700 -0.112 0.000 2.861 57 N HA -0.160 4.579 4.740 -0.001 0.000 0.247 57 N C -0.196 175.369 175.510 0.091 0.000 1.117 57 N CA 1.011 54.061 53.050 -0.001 0.000 0.703 57 N CB -1.446 37.079 38.487 0.064 0.000 1.052 57 N HN 1.127 nan 8.380 nan 0.000 0.555 58 H N -3.989 115.097 119.070 0.026 0.000 3.114 58 H HA 0.302 4.857 4.556 -0.000 0.000 0.325 58 H C 0.248 175.589 175.328 0.022 0.000 1.206 58 H CA -0.159 55.911 56.048 0.037 0.000 1.316 58 H CB 0.409 30.198 29.762 0.044 0.000 1.981 58 H HN 0.055 nan 8.280 nan 0.000 0.527 59 T N -1.206 113.429 114.554 0.134 0.000 3.065 59 T HA 0.049 4.398 4.350 -0.001 0.000 0.252 59 T C 0.838 175.582 174.700 0.074 0.000 1.099 59 T CA 0.246 62.385 62.100 0.065 0.000 1.063 59 T CB -0.063 68.851 68.868 0.076 0.000 0.948 59 T HN 0.610 nan 8.240 nan 0.000 0.506 60 K N 1.563 122.050 120.400 0.146 0.000 3.096 60 K HA -0.145 4.174 4.320 -0.001 0.000 0.266 60 K C -0.619 175.963 176.600 -0.030 0.000 1.043 60 K CA 0.746 56.950 56.287 -0.139 0.000 0.758 60 K CB -2.061 30.281 32.500 -0.263 0.000 1.260 60 K HN 0.823 nan 8.250 nan 0.000 0.481 61 S N -0.890 114.957 115.700 0.244 0.000 2.540 61 S HA 0.786 5.255 4.470 -0.001 0.000 0.275 61 S C -0.490 174.283 174.600 0.288 0.000 1.123 61 S CA -0.844 57.512 58.200 0.260 0.000 0.907 61 S CB 2.157 65.434 63.200 0.129 0.000 1.081 61 S HN 0.555 nan 8.310 nan 0.000 0.476 62 I N -0.554 120.160 120.570 0.240 0.000 2.646 62 I HA 0.937 5.106 4.170 -0.001 0.000 0.299 62 I C -0.105 176.044 176.117 0.052 0.000 1.036 62 I CA -0.455 60.917 61.300 0.120 0.000 1.074 62 I CB 1.700 39.737 38.000 0.062 0.000 1.258 62 I HN 0.868 nan 8.210 nan 0.000 0.430 63 G N 5.827 114.628 108.800 0.001 0.000 2.372 63 G HA2 0.579 4.538 3.960 -0.001 0.000 0.323 63 G HA3 0.579 4.538 3.960 -0.001 0.000 0.323 63 G C -1.582 173.263 174.900 -0.092 0.000 1.152 63 G CA -0.553 44.519 45.100 -0.047 0.000 0.906 63 G HN 0.668 nan 8.290 nan 0.000 0.460 64 L N 3.613 124.759 121.223 -0.129 0.000 2.277 64 L HA 0.484 4.823 4.340 -0.001 0.000 0.284 64 L C -0.595 176.126 176.870 -0.249 0.000 1.028 64 L CA -1.354 53.384 54.840 -0.170 0.000 0.835 64 L CB 1.225 43.185 42.059 -0.164 0.000 1.215 64 L HN 0.340 nan 8.230 nan 0.000 0.425 65 L N 5.850 126.930 121.223 -0.239 0.000 2.358 65 L HA 0.632 4.971 4.340 -0.001 0.000 0.274 65 L C 0.425 177.117 176.870 -0.296 0.000 1.136 65 L CA 0.057 54.728 54.840 -0.281 0.000 0.970 65 L CB -0.127 41.812 42.059 -0.200 0.000 1.314 65 L HN 0.755 nan 8.230 nan 0.000 0.427 66 A N 3.048 125.646 122.820 -0.369 0.000 2.529 66 A HA 0.668 4.987 4.320 -0.001 0.000 0.269 66 A C 1.001 178.294 177.584 -0.485 0.000 1.509 66 A CA 0.444 52.216 52.037 -0.441 0.000 0.857 66 A CB 0.186 18.898 19.000 -0.480 0.000 1.531 66 A HN 0.627 nan 8.150 nan 0.000 0.541 67 T N -1.006 113.151 114.554 -0.662 0.000 3.205 67 T HA 0.329 4.679 4.350 -0.001 0.000 0.238 67 T C 0.666 174.818 174.700 -0.914 0.000 0.974 67 T CA 0.950 62.663 62.100 -0.644 0.000 1.246 67 T CB -0.071 68.434 68.868 -0.605 0.000 1.007 67 T HN 0.959 nan 8.240 nan 0.000 0.414 68 S N 0.230 115.415 115.700 -0.858 0.000 2.579 68 S HA 0.532 5.001 4.470 -0.001 0.000 0.272 68 S C -0.110 174.298 174.600 -0.321 0.000 1.141 68 S CA -0.002 57.712 58.200 -0.810 0.000 0.843 68 S CB 1.762 64.627 63.200 -0.559 0.000 1.122 68 S HN 0.252 nan 8.310 nan 0.000 0.468 69 S N 0.867 116.484 115.700 -0.138 0.000 2.733 69 S HA 0.291 4.761 4.470 -0.001 0.000 0.247 69 S C 1.012 175.656 174.600 0.074 0.000 1.043 69 S CA -0.256 57.934 58.200 -0.017 0.000 1.066 69 S CB 0.178 63.338 63.200 -0.068 0.000 1.045 69 S HN 0.658 nan 8.310 nan 0.000 0.586 70 E N 2.567 122.832 120.200 0.108 0.000 2.060 70 E HA 0.225 4.574 4.350 -0.001 0.000 0.189 70 E C 0.936 177.589 176.600 0.090 0.000 0.974 70 E CA 0.584 57.048 56.400 0.106 0.000 0.808 70 E CB -0.141 29.641 29.700 0.137 0.000 0.768 70 E HN 0.616 nan 8.360 nan 0.000 0.453 71 A N 1.207 124.084 122.820 0.094 0.000 2.580 71 A HA 0.146 4.465 4.320 -0.001 0.000 0.244 71 A C 1.452 179.027 177.584 -0.015 0.000 1.045 71 A CA 0.776 52.812 52.037 -0.001 0.000 0.761 71 A CB 0.093 18.994 19.000 -0.165 0.000 0.962 71 A HN 0.350 nan 8.150 nan 0.000 0.512 72 A N 3.176 125.998 122.820 0.004 0.000 1.894 72 A HA -0.271 4.048 4.320 -0.001 0.000 0.220 72 A C 1.966 179.555 177.584 0.008 0.000 1.237 72 A CA 2.460 54.514 52.037 0.028 0.000 0.660 72 A CB -1.279 17.760 19.000 0.065 0.000 0.835 72 A HN 1.441 nan 8.150 nan 0.000 0.461 73 Y N -0.530 119.649 120.300 -0.202 0.000 2.053 73 Y HA -0.268 4.282 4.550 -0.001 0.000 0.277 73 Y C 2.091 177.919 175.900 -0.120 0.000 1.159 73 Y CA 2.224 60.180 58.100 -0.240 0.000 1.125 73 Y CB -0.613 37.572 38.460 -0.458 0.000 0.969 73 Y HN 0.281 nan 8.280 nan 0.000 0.492 74 F N 0.082 119.961 119.950 -0.117 0.000 2.075 74 F HA -0.133 4.393 4.527 -0.001 0.000 0.297 74 F C 2.743 178.428 175.800 -0.192 0.000 1.113 74 F CA 1.008 58.878 58.000 -0.215 0.000 1.218 74 F CB -1.699 37.221 39.000 -0.133 0.000 0.984 74 F HN 0.172 nan 8.300 nan 0.000 0.472 75 A N -0.272 122.602 122.820 0.090 0.000 1.958 75 A HA -0.263 4.056 4.320 -0.001 0.000 0.221 75 A C 2.207 179.771 177.584 -0.033 0.000 1.178 75 A CA 2.083 54.131 52.037 0.019 0.000 0.642 75 A CB -0.952 18.063 19.000 0.025 0.000 0.816 75 A HN 0.467 nan 8.150 nan 0.000 0.453 76 E N -0.797 119.367 120.200 -0.058 0.000 2.150 76 E HA -0.108 4.241 4.350 -0.001 0.000 0.193 76 E C 1.875 178.408 176.600 -0.112 0.000 0.985 76 E CA 0.899 57.252 56.400 -0.079 0.000 0.814 76 E CB -0.169 29.482 29.700 -0.081 0.000 0.752 76 E HN 0.730 nan 8.360 nan 0.000 0.466 77 I N 0.432 120.905 120.570 -0.162 0.000 2.193 77 I HA -0.257 3.912 4.170 -0.001 0.000 0.240 77 I C 2.268 178.309 176.117 -0.127 0.000 1.084 77 I CA 0.755 61.953 61.300 -0.171 0.000 1.365 77 I CB -0.104 37.760 38.000 -0.228 0.000 1.064 77 I HN 0.101 nan 8.210 nan 0.000 0.410 78 I N 0.786 121.287 120.570 -0.115 0.000 2.118 78 I HA -0.377 3.792 4.170 -0.001 0.000 0.241 78 I C 2.569 178.628 176.117 -0.098 0.000 1.070 78 I CA 1.717 62.951 61.300 -0.109 0.000 1.327 78 I CB -0.313 37.629 38.000 -0.097 0.000 1.034 78 I HN 0.240 nan 8.210 nan 0.000 0.405 79 E N 0.234 120.384 120.200 -0.083 0.000 2.097 79 E HA -0.306 4.043 4.350 -0.001 0.000 0.196 79 E C 2.242 178.788 176.600 -0.089 0.000 1.000 79 E CA 1.344 57.697 56.400 -0.079 0.000 0.804 79 E CB -0.118 29.544 29.700 -0.063 0.000 0.740 79 E HN 0.573 nan 8.360 nan 0.000 0.454 80 A N 0.470 123.235 122.820 -0.091 0.000 1.858 80 A HA -0.175 4.144 4.320 -0.001 0.000 0.216 80 A C 2.446 179.953 177.584 -0.128 0.000 1.190 80 A CA 1.534 53.515 52.037 -0.094 0.000 0.617 80 A CB -0.894 18.055 19.000 -0.085 0.000 0.827 80 A HN 0.180 nan 8.150 nan 0.000 0.443 81 V N 1.081 120.914 119.914 -0.135 0.000 2.250 81 V HA -0.370 3.750 4.120 -0.001 0.000 0.250 81 V C 2.712 178.674 176.094 -0.219 0.000 1.060 81 V CA 2.842 65.037 62.300 -0.176 0.000 1.030 81 V CB -1.051 30.693 31.823 -0.131 0.000 0.643 81 V HN 0.941 nan 8.190 nan 0.000 0.445 82 E N 0.605 120.719 120.200 -0.144 0.000 2.118 82 E HA -0.267 4.082 4.350 -0.001 0.000 0.195 82 E C 2.058 178.598 176.600 -0.100 0.000 0.992 82 E CA 1.830 58.165 56.400 -0.109 0.000 0.804 82 E CB -0.445 29.207 29.700 -0.080 0.000 0.741 82 E HN 0.511 nan 8.360 nan 0.000 0.458 83 K N 0.297 120.629 120.400 -0.113 0.000 2.044 83 K HA -0.143 4.177 4.320 -0.001 0.000 0.210 83 K C 2.064 178.618 176.600 -0.078 0.000 1.049 83 K CA 1.628 57.877 56.287 -0.063 0.000 0.927 83 K CB -0.349 32.108 32.500 -0.071 0.000 0.713 83 K HN 0.330 nan 8.250 nan 0.000 0.443 84 N N 0.714 119.244 118.700 -0.284 0.000 2.166 84 N HA -0.137 4.602 4.740 -0.001 0.000 0.186 84 N C 2.053 177.152 175.510 -0.684 0.000 1.019 84 N CA 1.039 53.767 53.050 -0.537 0.000 0.856 84 N CB -0.294 37.641 38.487 -0.919 0.000 0.993 84 N HN 0.220 nan 8.380 nan 0.000 0.426 85 C N 0.876 119.815 119.300 -0.602 0.000 2.455 85 C HA -0.133 4.326 4.460 -0.001 0.000 0.281 85 C C 2.547 177.594 174.990 0.096 0.000 1.237 85 C CA 0.251 59.166 59.018 -0.172 0.000 1.726 85 C CB -1.494 26.247 27.740 0.002 0.000 2.068 85 C HN 0.392 nan 8.230 nan 0.000 0.466 86 F N 1.433 121.350 119.950 -0.055 0.000 2.087 86 F HA -0.274 4.252 4.527 -0.001 0.000 0.299 86 F C 2.615 178.421 175.800 0.011 0.000 1.100 86 F CA 2.256 60.249 58.000 -0.012 0.000 1.226 86 F CB -0.761 38.215 39.000 -0.040 0.000 0.983 86 F HN 0.321 nan 8.300 nan 0.000 0.479 87 Q N 0.167 119.972 119.800 0.009 0.000 2.181 87 Q HA -0.182 4.157 4.340 -0.001 0.000 0.205 87 Q C 0.802 176.771 176.000 -0.053 0.000 0.980 87 Q CA 1.443 57.214 55.803 -0.055 0.000 0.862 87 Q CB -0.034 28.728 28.738 0.040 0.000 0.905 87 Q HN 0.401 nan 8.270 nan 0.000 0.429 88 K N -0.946 119.500 120.400 0.078 0.000 2.699 88 K HA 0.193 4.513 4.320 -0.001 0.000 0.210 88 K C 0.530 177.240 176.600 0.182 0.000 1.076 88 K CA 0.423 56.825 56.287 0.191 0.000 1.109 88 K CB 0.841 33.590 32.500 0.415 0.000 0.862 88 K HN 0.279 nan 8.250 nan 0.000 0.470 89 G N 1.338 110.121 108.800 -0.028 0.000 2.187 89 G HA2 -0.324 3.635 3.960 -0.001 0.000 0.261 89 G HA3 -0.324 3.635 3.960 -0.001 0.000 0.261 89 G C -0.211 174.613 174.900 -0.125 0.000 1.000 89 G CA 0.469 45.496 45.100 -0.121 0.000 0.718 89 G HN 0.348 nan 8.290 nan 0.000 0.519 90 Y N -0.272 120.067 120.300 0.064 0.000 2.316 90 Y HA 0.613 5.162 4.550 -0.001 0.000 0.324 90 Y C 1.186 177.137 175.900 0.084 0.000 1.267 90 Y CA 0.130 58.292 58.100 0.103 0.000 1.311 90 Y CB 1.484 40.064 38.460 0.201 0.000 1.267 90 Y HN 0.047 nan 8.280 nan 0.000 0.516 91 T N 3.779 118.458 114.554 0.208 0.000 2.859 91 T HA 0.433 4.782 4.350 -0.001 0.000 0.281 91 T C -1.181 173.608 174.700 0.149 0.000 1.005 91 T CA -0.709 61.475 62.100 0.140 0.000 1.025 91 T CB 0.345 69.262 68.868 0.082 0.000 0.977 91 T HN 0.382 nan 8.240 nan 0.000 0.458 92 L N 5.484 126.764 121.223 0.095 0.000 2.287 92 L HA 0.587 4.926 4.340 -0.001 0.000 0.287 92 L C -0.986 175.897 176.870 0.021 0.000 1.022 92 L CA -0.714 54.158 54.840 0.053 0.000 0.814 92 L CB 1.050 43.121 42.059 0.020 0.000 1.217 92 L HN 0.670 nan 8.230 nan 0.000 0.420 93 I N 5.629 126.202 120.570 0.004 0.000 2.330 93 I HA 0.198 4.368 4.170 -0.001 0.000 0.289 93 I C -0.478 175.590 176.117 -0.082 0.000 1.001 93 I CA -0.616 60.673 61.300 -0.018 0.000 1.193 93 I CB 1.900 39.900 38.000 -0.001 0.000 1.345 93 I HN 0.391 nan 8.210 nan 0.000 0.461 94 L N 7.221 128.387 121.223 -0.095 0.000 2.264 94 L HA 0.736 5.075 4.340 -0.001 0.000 0.289 94 L C 0.083 176.782 176.870 -0.284 0.000 1.044 94 L CA 0.151 54.892 54.840 -0.164 0.000 0.807 94 L CB 1.084 43.077 42.059 -0.110 0.000 1.192 94 L HN 0.578 nan 8.230 nan 0.000 0.425 95 G N 3.837 112.343 108.800 -0.492 0.000 2.626 95 G HA2 0.407 4.367 3.960 -0.001 0.000 0.304 95 G HA3 0.407 4.367 3.960 -0.001 0.000 0.304 95 G C -1.175 173.293 174.900 -0.721 0.000 1.385 95 G CA -0.706 43.773 45.100 -1.037 0.000 0.957 95 G HN 0.732 nan 8.290 nan 0.000 0.504 96 N N 1.540 120.015 118.700 -0.373 0.000 2.457 96 N HA 0.425 5.164 4.740 -0.001 0.000 0.250 96 N C 0.894 176.379 175.510 -0.042 0.000 0.982 96 N CA -0.458 52.398 53.050 -0.324 0.000 0.941 96 N CB 2.134 40.338 38.487 -0.472 0.000 1.120 96 N HN 0.519 nan 8.380 nan 0.000 0.505 97 A N 2.242 125.007 122.820 -0.091 0.000 2.251 97 A HA 0.023 4.342 4.320 -0.001 0.000 0.209 97 A C -0.010 177.702 177.584 0.214 0.000 1.187 97 A CA -0.344 51.785 52.037 0.154 0.000 0.823 97 A CB -0.681 18.380 19.000 0.102 0.000 0.846 97 A HN 0.985 nan 8.150 nan 0.000 0.486 98 W N -0.353 120.958 121.300 0.018 0.000 5.950 98 W HA -0.265 4.394 4.660 -0.002 0.000 0.383 98 W C 0.580 177.109 176.519 0.017 0.000 1.418 98 W CA 0.886 58.245 57.345 0.023 0.000 0.994 98 W CB -2.545 26.938 29.460 0.039 0.000 2.552 98 W HN 0.709 nan 8.180 nan 0.000 1.551 99 N N -0.287 118.467 118.700 0.091 0.000 2.735 99 N HA -0.307 4.432 4.740 -0.001 0.000 0.248 99 N C -0.219 175.347 175.510 0.094 0.000 1.083 99 N CA 0.878 53.965 53.050 0.060 0.000 0.703 99 N CB -0.756 37.779 38.487 0.081 0.000 1.005 99 N HN 0.620 nan 8.380 nan 0.000 0.550 100 N N 0.316 119.086 118.700 0.116 0.000 2.407 100 N HA 0.210 4.949 4.740 -0.001 0.000 0.277 100 N C 0.907 176.462 175.510 0.076 0.000 0.995 100 N CA -0.873 52.239 53.050 0.103 0.000 0.903 100 N CB 0.822 39.388 38.487 0.132 0.000 1.218 100 N HN -0.021 nan 8.380 nan 0.000 0.487 101 L N 3.062 124.319 121.223 0.057 0.000 1.990 101 L HA -0.119 4.220 4.340 -0.001 0.000 0.213 101 L C 1.808 178.712 176.870 0.057 0.000 1.072 101 L CA 1.959 56.831 54.840 0.053 0.000 0.755 101 L CB -1.069 41.020 42.059 0.050 0.000 0.889 101 L HN 0.760 nan 8.230 nan 0.000 0.432 102 E N -0.448 119.782 120.200 0.051 0.000 2.058 102 E HA -0.249 4.100 4.350 -0.001 0.000 0.194 102 E C 2.293 178.917 176.600 0.039 0.000 0.997 102 E CA 1.548 57.972 56.400 0.040 0.000 0.801 102 E CB -0.062 29.654 29.700 0.028 0.000 0.746 102 E HN 0.300 nan 8.360 nan 0.000 0.450 103 K N 0.154 120.587 120.400 0.056 0.000 2.026 103 K HA -0.183 4.136 4.320 -0.001 0.000 0.208 103 K C 2.228 178.891 176.600 0.105 0.000 1.048 103 K CA 1.732 58.060 56.287 0.069 0.000 0.929 103 K CB -0.081 32.511 32.500 0.154 0.000 0.713 103 K HN 0.246 nan 8.250 nan 0.000 0.439 104 Q N 0.836 120.700 119.800 0.106 0.000 2.170 104 Q HA -0.250 4.089 4.340 -0.001 0.000 0.203 104 Q C 1.943 177.990 176.000 0.078 0.000 0.976 104 Q CA 1.689 57.551 55.803 0.100 0.000 0.858 104 Q CB -0.366 28.402 28.738 0.050 0.000 0.907 104 Q HN 0.351 nan 8.270 nan 0.000 0.433 105 R N 0.783 121.324 120.500 0.068 0.000 2.075 105 R HA 0.005 4.344 4.340 -0.001 0.000 0.232 105 R C 2.319 178.655 176.300 0.059 0.000 1.126 105 R CA 1.264 57.409 56.100 0.075 0.000 0.963 105 R CB -0.715 29.633 30.300 0.080 0.000 0.858 105 R HN 0.212 nan 8.270 nan 0.000 0.435 106 A N 0.825 123.664 122.820 0.031 0.000 1.865 106 A HA -0.195 4.125 4.320 -0.001 0.000 0.217 106 A C 2.034 179.616 177.584 -0.003 0.000 1.191 106 A CA 1.380 53.407 52.037 -0.016 0.000 0.623 106 A CB -1.020 17.921 19.000 -0.098 0.000 0.826 106 A HN 0.489 nan 8.150 nan 0.000 0.444 107 Y N -0.223 120.069 120.300 -0.013 0.000 2.181 107 Y HA -0.121 4.428 4.550 -0.002 0.000 0.288 107 Y C 2.248 178.099 175.900 -0.081 0.000 1.146 107 Y CA 1.158 59.237 58.100 -0.035 0.000 1.164 107 Y CB -0.523 37.913 38.460 -0.039 0.000 0.982 107 Y HN 0.217 nan 8.280 nan 0.000 0.515 108 L N -1.015 120.232 121.223 0.041 0.000 2.083 108 L HA -0.270 4.069 4.340 -0.001 0.000 0.209 108 L C 2.718 179.477 176.870 -0.185 0.000 1.083 108 L CA 1.761 56.479 54.840 -0.202 0.000 0.752 108 L CB -0.628 41.192 42.059 -0.399 0.000 0.899 108 L HN 0.264 nan 8.230 nan 0.000 0.433 109 S N 0.210 115.906 115.700 -0.007 0.000 2.356 109 S HA -0.230 4.239 4.470 -0.001 0.000 0.223 109 S C 2.089 176.741 174.600 0.088 0.000 1.032 109 S CA 1.413 59.676 58.200 0.104 0.000 1.005 109 S CB -0.198 63.081 63.200 0.131 0.000 0.867 109 S HN 0.369 nan 8.310 nan 0.000 0.449 110 M N 0.037 119.680 119.600 0.072 0.000 2.149 110 M HA -0.080 4.399 4.480 -0.001 0.000 0.261 110 M C 2.525 178.873 176.300 0.080 0.000 1.064 110 M CA 1.574 56.921 55.300 0.078 0.000 1.102 110 M CB -0.922 31.733 32.600 0.092 0.000 1.369 110 M HN 0.344 nan 8.290 nan 0.000 0.408 111 M N 0.898 120.536 119.600 0.063 0.000 2.067 111 M HA -0.149 4.330 4.480 -0.001 0.000 0.260 111 M C 2.649 178.978 176.300 0.049 0.000 1.069 111 M CA 2.061 57.382 55.300 0.034 0.000 1.117 111 M CB -0.533 32.054 32.600 -0.022 0.000 1.334 111 M HN 0.438 nan 8.290 nan 0.000 0.407 112 A N -0.211 122.648 122.820 0.065 0.000 1.865 112 A HA -0.260 4.060 4.320 -0.001 0.000 0.217 112 A C 1.947 179.619 177.584 0.146 0.000 1.191 112 A CA 1.889 54.023 52.037 0.161 0.000 0.623 112 A CB -0.909 18.293 19.000 0.335 0.000 0.826 112 A HN 0.583 nan 8.150 nan 0.000 0.444 113 Q N -0.419 119.457 119.800 0.127 0.000 2.077 113 Q HA -0.179 4.161 4.340 -0.001 0.000 0.206 113 Q C 1.524 177.571 176.000 0.080 0.000 0.989 113 Q CA 1.654 57.516 55.803 0.098 0.000 0.853 113 Q CB -0.195 28.593 28.738 0.083 0.000 0.907 113 Q HN 0.502 nan 8.270 nan 0.000 0.418 114 K N 0.675 121.119 120.400 0.074 0.000 2.589 114 K HA 0.003 4.322 4.320 -0.001 0.000 0.192 114 K C -0.310 176.331 176.600 0.069 0.000 1.029 114 K CA 0.122 56.447 56.287 0.063 0.000 1.031 114 K CB 0.222 32.758 32.500 0.060 0.000 0.821 114 K HN 0.152 nan 8.250 nan 0.000 0.502 115 R N 0.446 120.996 120.500 0.084 0.000 3.127 115 R HA -0.132 4.207 4.340 -0.001 0.000 0.247 115 R C 0.005 176.359 176.300 0.090 0.000 0.896 115 R CA 0.532 56.688 56.100 0.094 0.000 0.624 115 R CB -2.674 27.676 30.300 0.084 0.000 1.154 115 R HN 0.152 nan 8.270 nan 0.000 0.474 116 V N -1.644 118.318 119.914 0.080 0.000 2.686 116 V HA 0.123 4.243 4.120 -0.001 0.000 0.295 116 V C 1.623 177.770 176.094 0.088 0.000 1.055 116 V CA -0.344 62.005 62.300 0.081 0.000 1.050 116 V CB 1.217 33.069 31.823 0.047 0.000 0.984 116 V HN 0.155 nan 8.190 nan 0.000 0.482 117 D N 3.239 123.715 120.400 0.127 0.000 2.149 117 D HA 0.112 4.751 4.640 -0.001 0.000 0.198 117 D C 0.862 177.182 176.300 0.034 0.000 0.990 117 D CA 2.109 56.181 54.000 0.121 0.000 0.839 117 D CB 0.042 40.981 40.800 0.231 0.000 0.948 117 D HN 0.974 nan 8.370 nan 0.000 0.460 118 G N -1.035 107.764 108.800 -0.002 0.000 2.649 118 G HA2 0.507 4.466 3.960 -0.001 0.000 0.290 118 G HA3 0.507 4.466 3.960 -0.001 0.000 0.290 118 G C -2.084 172.782 174.900 -0.057 0.000 1.426 118 G CA -0.519 44.546 45.100 -0.057 0.000 0.794 118 G HN 0.031 nan 8.290 nan 0.000 0.483 119 L N -0.094 121.082 121.223 -0.079 0.000 2.385 119 L HA 0.724 5.063 4.340 -0.001 0.000 0.273 119 L C -1.267 175.540 176.870 -0.106 0.000 0.990 119 L CA -0.975 53.813 54.840 -0.088 0.000 0.821 119 L CB 1.867 43.870 42.059 -0.093 0.000 1.279 119 L HN 0.378 nan 8.230 nan 0.000 0.412 120 L N 5.296 126.454 121.223 -0.109 0.000 2.272 120 L HA 0.574 4.913 4.340 -0.001 0.000 0.289 120 L C -0.574 176.205 176.870 -0.152 0.000 1.032 120 L CA -0.278 54.488 54.840 -0.124 0.000 0.810 120 L CB 1.685 43.686 42.059 -0.098 0.000 1.205 120 L HN 0.286 nan 8.230 nan 0.000 0.422 121 V N 5.537 125.347 119.914 -0.173 0.000 2.384 121 V HA 0.481 4.601 4.120 -0.001 0.000 0.287 121 V C 0.143 176.140 176.094 -0.161 0.000 1.020 121 V CA -0.403 61.800 62.300 -0.162 0.000 0.850 121 V CB 1.529 33.278 31.823 -0.124 0.000 0.987 121 V HN 0.793 nan 8.190 nan 0.000 0.436 122 M N 4.690 124.193 119.600 -0.161 0.000 3.053 122 M HA 0.311 4.790 4.480 -0.001 0.000 0.293 122 M C 0.017 176.194 176.300 -0.205 0.000 1.470 122 M CA -0.125 55.071 55.300 -0.174 0.000 0.582 122 M CB 0.408 32.838 32.600 -0.285 0.000 1.435 122 M HN 0.696 nan 8.290 nan 0.000 0.451 123 C N -0.041 119.193 119.300 -0.111 0.000 2.697 123 C HA 0.262 4.721 4.460 -0.001 0.000 0.267 123 C C 1.787 176.605 174.990 -0.286 0.000 1.278 123 C CA 0.520 59.356 59.018 -0.303 0.000 1.708 123 C CB -1.304 26.160 27.740 -0.461 0.000 1.860 123 C HN 1.038 nan 8.230 nan 0.000 0.589 124 S N 0.398 116.083 115.700 -0.025 0.000 3.844 124 S HA -0.251 4.218 4.470 -0.001 0.000 0.256 124 S C 0.012 174.706 174.600 0.156 0.000 1.740 124 S CA 1.897 60.169 58.200 0.120 0.000 3.913 124 S CB -0.787 62.468 63.200 0.092 0.000 0.658 124 S HN 0.835 nan 8.310 nan 0.000 0.463 125 E N 0.261 120.428 120.200 -0.055 0.000 2.191 125 E HA 0.536 4.885 4.350 -0.001 0.000 0.274 125 E C -1.474 174.989 176.600 -0.228 0.000 0.948 125 E CA -0.300 56.112 56.400 0.021 0.000 0.802 125 E CB 1.048 30.778 29.700 0.051 0.000 1.137 125 E HN 0.460 nan 8.360 nan 0.000 0.397 126 Y N 1.765 122.153 120.300 0.147 0.000 2.748 126 Y HA 0.249 4.798 4.550 -0.002 0.000 0.359 126 Y C -2.218 173.741 175.900 0.098 0.000 1.030 126 Y CA -2.491 55.703 58.100 0.157 0.000 1.169 126 Y CB 0.442 39.050 38.460 0.247 0.000 1.127 126 Y HN 0.415 nan 8.280 nan 0.000 0.644 127 P HA 0.062 nan 4.420 nan 0.000 0.274 127 P C 1.083 178.462 177.300 0.132 0.000 1.246 127 P CA -0.201 62.967 63.100 0.114 0.000 0.795 127 P CB 1.412 33.159 31.700 0.077 0.000 1.006 128 E N 1.304 121.564 120.200 0.101 0.000 2.035 128 E HA -0.196 4.153 4.350 -0.001 0.000 0.204 128 E C -0.781 175.889 176.600 0.115 0.000 1.025 128 E CA 2.392 58.853 56.400 0.102 0.000 0.835 128 E CB -1.991 27.751 29.700 0.070 0.000 0.764 128 E HN 0.367 nan 8.360 nan 0.000 0.457 129 P HA -0.198 nan 4.420 nan 0.000 0.219 129 P C 1.788 179.159 177.300 0.117 0.000 1.153 129 P CA 1.225 64.379 63.100 0.090 0.000 0.865 129 P CB -0.234 31.509 31.700 0.072 0.000 0.788 130 L N -1.284 120.018 121.223 0.133 0.000 2.072 130 L HA -0.104 4.236 4.340 -0.001 0.000 0.205 130 L C 2.111 179.131 176.870 0.248 0.000 1.079 130 L CA 1.442 56.379 54.840 0.161 0.000 0.752 130 L CB -0.775 41.358 42.059 0.124 0.000 0.906 130 L HN -0.049 nan 8.230 nan 0.000 0.436 131 L N 0.073 121.464 121.223 0.279 0.000 2.042 131 L HA -0.221 4.119 4.340 -0.001 0.000 0.210 131 L C 2.917 179.956 176.870 0.282 0.000 1.076 131 L CA 1.790 56.835 54.840 0.342 0.000 0.749 131 L CB -1.692 40.526 42.059 0.265 0.000 0.893 131 L HN 0.319 nan 8.230 nan 0.000 0.432 132 A N -0.032 122.895 122.820 0.178 0.000 1.834 132 A HA -0.279 4.040 4.320 -0.001 0.000 0.216 132 A C 2.358 180.011 177.584 0.115 0.000 1.203 132 A CA 2.071 54.172 52.037 0.107 0.000 0.621 132 A CB -0.632 18.418 19.000 0.083 0.000 0.841 132 A HN 0.311 nan 8.150 nan 0.000 0.446 133 M N -0.741 118.956 119.600 0.161 0.000 2.113 133 M HA -0.249 4.230 4.480 -0.001 0.000 0.255 133 M C 2.217 178.712 176.300 0.325 0.000 1.073 133 M CA 1.944 57.382 55.300 0.231 0.000 1.091 133 M CB -0.725 32.012 32.600 0.228 0.000 1.309 133 M HN 0.441 nan 8.290 nan 0.000 0.407 134 L N -0.556 120.853 121.223 0.311 0.000 2.043 134 L HA -0.259 4.080 4.340 -0.001 0.000 0.212 134 L C 2.401 179.434 176.870 0.270 0.000 1.075 134 L CA 1.638 56.709 54.840 0.385 0.000 0.752 134 L CB -0.726 41.636 42.059 0.504 0.000 0.891 134 L HN 0.361 nan 8.230 nan 0.000 0.432 135 E N 0.293 120.437 120.200 -0.093 0.000 2.118 135 E HA -0.237 4.112 4.350 -0.001 0.000 0.195 135 E C 1.947 178.384 176.600 -0.271 0.000 0.992 135 E CA 1.103 57.051 56.400 -0.754 0.000 0.804 135 E CB 0.060 29.349 29.700 -0.685 0.000 0.741 135 E HN 0.449 nan 8.360 nan 0.000 0.458 136 E N -0.895 119.252 120.200 -0.088 0.000 2.396 136 E HA -0.190 4.159 4.350 -0.001 0.000 0.200 136 E C 0.308 176.775 176.600 -0.220 0.000 1.023 136 E CA 0.702 57.009 56.400 -0.155 0.000 0.857 136 E CB 0.057 29.631 29.700 -0.209 0.000 0.775 136 E HN 0.496 nan 8.360 nan 0.000 0.525 137 Y N -0.277 120.035 120.300 0.021 0.000 2.719 137 Y HA 0.166 4.715 4.550 -0.002 0.000 0.251 137 Y C 1.332 177.159 175.900 -0.121 0.000 1.159 137 Y CA -0.517 57.570 58.100 -0.022 0.000 1.166 137 Y CB 0.353 38.780 38.460 -0.056 0.000 1.219 137 Y HN -0.043 nan 8.280 nan 0.000 0.551 138 R N -0.320 120.241 120.500 0.102 0.000 2.303 138 R HA -0.195 4.144 4.340 -0.001 0.000 0.225 138 R C 1.572 177.937 176.300 0.107 0.000 1.114 138 R CA 1.934 58.118 56.100 0.140 0.000 1.007 138 R CB -1.013 29.328 30.300 0.069 0.000 0.861 138 R HN 0.493 nan 8.270 nan 0.000 0.471 139 H N 0.673 119.798 119.070 0.092 0.000 2.462 139 H HA 0.013 4.568 4.556 -0.001 0.000 0.292 139 H C 0.644 176.025 175.328 0.089 0.000 1.049 139 H CA 0.330 56.421 56.048 0.072 0.000 1.334 139 H CB -0.217 29.571 29.762 0.044 0.000 1.404 139 H HN 0.379 nan 8.280 nan 0.000 0.544 140 I N 2.381 122.696 120.570 -0.424 0.000 2.365 140 I HA 0.350 4.520 4.170 -0.001 0.000 0.291 140 I C -2.683 173.392 176.117 -0.071 0.000 1.004 140 I CA -3.199 57.986 61.300 -0.191 0.000 1.311 140 I CB 1.470 39.347 38.000 -0.206 0.000 1.401 140 I HN -0.208 nan 8.210 nan 0.000 0.491 141 P HA 0.187 nan 4.420 nan 0.000 0.268 141 P C -0.872 176.396 177.300 -0.053 0.000 1.205 141 P CA -0.051 63.031 63.100 -0.030 0.000 0.771 141 P CB 0.555 32.227 31.700 -0.046 0.000 0.858 142 M N 2.115 121.681 119.600 -0.056 0.000 2.534 142 M HA 0.548 5.027 4.480 -0.001 0.000 0.280 142 M C -2.077 174.138 176.300 -0.142 0.000 1.217 142 M CA -1.203 54.042 55.300 -0.092 0.000 0.893 142 M CB 2.511 35.071 32.600 -0.066 0.000 1.730 142 M HN 0.098 nan 8.290 nan 0.000 0.483 143 V N 3.069 122.880 119.914 -0.172 0.000 2.531 143 V HA 0.687 4.807 4.120 -0.001 0.000 0.301 143 V C -1.342 174.572 176.094 -0.300 0.000 1.034 143 V CA -0.437 61.730 62.300 -0.222 0.000 0.865 143 V CB 2.004 33.718 31.823 -0.182 0.000 0.995 143 V HN 0.810 nan 8.190 nan 0.000 0.424 144 V N 8.297 127.927 119.914 -0.473 0.000 2.498 144 V HA 0.294 4.413 4.120 -0.001 0.000 0.279 144 V C 0.863 176.659 176.094 -0.496 0.000 1.048 144 V CA -0.040 61.858 62.300 -0.671 0.000 0.967 144 V CB 1.358 32.291 31.823 -1.483 0.000 0.988 144 V HN 1.022 nan 8.190 nan 0.000 0.473 145 M N 2.594 121.983 119.600 -0.351 0.000 2.333 145 M HA 0.195 4.674 4.480 -0.001 0.000 0.257 145 M C 0.136 176.350 176.300 -0.144 0.000 1.078 145 M CA 0.140 55.310 55.300 -0.216 0.000 1.005 145 M CB 0.172 32.681 32.600 -0.152 0.000 1.444 145 M HN 0.807 nan 8.290 nan 0.000 0.496 146 D N -1.248 119.046 120.400 -0.177 0.000 2.650 146 D HA 0.077 4.717 4.640 -0.001 0.000 0.265 146 D C -0.707 175.682 176.300 0.148 0.000 1.339 146 D CA -0.293 53.720 54.000 0.021 0.000 0.816 146 D CB -0.054 40.822 40.800 0.127 0.000 1.091 146 D HN -0.003 nan 8.370 nan 0.000 0.483 147 W N 0.199 121.457 121.300 -0.070 0.000 2.415 147 W HA 0.656 5.315 4.660 -0.001 0.000 0.355 147 W C 1.495 177.988 176.519 -0.045 0.000 1.161 147 W CA -0.977 56.309 57.345 -0.100 0.000 1.315 147 W CB 1.480 30.821 29.460 -0.197 0.000 1.261 147 W HN 0.013 nan 8.180 nan 0.000 0.636 148 G N -0.179 108.746 108.800 0.210 0.000 2.662 148 G HA2 0.021 3.980 3.960 -0.001 0.000 0.212 148 G HA3 0.021 3.980 3.960 -0.001 0.000 0.212 148 G C 0.119 175.067 174.900 0.080 0.000 1.141 148 G CA 0.289 45.462 45.100 0.123 0.000 0.797 148 G HN 0.392 nan 8.290 nan 0.000 0.531 149 E N -0.776 119.460 120.200 0.060 0.000 2.433 149 E HA 0.556 4.905 4.350 -0.001 0.000 0.278 149 E C -1.370 175.237 176.600 0.013 0.000 0.976 149 E CA -1.029 55.377 56.400 0.010 0.000 0.793 149 E CB 1.142 30.806 29.700 -0.060 0.000 1.311 149 E HN 0.015 nan 8.360 nan 0.000 0.460 150 A N 1.907 124.739 122.820 0.020 0.000 2.444 150 A HA 0.217 4.536 4.320 -0.001 0.000 0.287 150 A C 0.208 177.648 177.584 -0.240 0.000 1.195 150 A CA -0.265 51.803 52.037 0.051 0.000 0.858 150 A CB -0.231 18.810 19.000 0.068 0.000 1.117 150 A HN 0.491 nan 8.150 nan 0.000 0.521 151 K N 1.144 121.069 120.400 -0.792 0.000 2.476 151 K HA 0.427 4.746 4.320 -0.001 0.000 0.196 151 K C 0.167 176.512 176.600 -0.424 0.000 1.025 151 K CA 0.983 56.769 56.287 -0.835 0.000 1.138 151 K CB 0.413 32.056 32.500 -1.429 0.000 0.860 151 K HN 0.811 nan 8.250 nan 0.000 0.515 152 A N 0.455 123.166 122.820 -0.181 0.000 2.605 152 A HA 0.223 4.542 4.320 -0.001 0.000 0.294 152 A C -0.875 176.680 177.584 -0.049 0.000 1.062 152 A CA -0.801 51.203 52.037 -0.054 0.000 0.682 152 A CB 0.869 19.717 19.000 -0.252 0.000 1.278 152 A HN 0.179 nan 8.150 nan 0.000 0.410 153 D N 0.239 120.695 120.400 0.093 0.000 2.349 153 D HA -0.001 4.638 4.640 -0.001 0.000 0.215 153 D C 0.650 177.036 176.300 0.143 0.000 1.016 153 D CA 0.795 54.857 54.000 0.102 0.000 0.870 153 D CB -0.265 40.620 40.800 0.141 0.000 0.917 153 D HN 0.554 nan 8.370 nan 0.000 0.524 154 F N 0.938 120.935 119.950 0.079 0.000 2.639 154 F HA 0.455 4.981 4.527 -0.001 0.000 0.300 154 F C -0.212 175.619 175.800 0.052 0.000 1.109 154 F CA -0.726 57.312 58.000 0.063 0.000 1.335 154 F CB -0.213 38.829 39.000 0.070 0.000 1.014 154 F HN -0.317 nan 8.300 nan 0.000 0.537 155 T N -1.886 112.493 114.554 -0.293 0.000 2.841 155 T HA 0.357 4.706 4.350 -0.001 0.000 0.296 155 T C -1.399 173.202 174.700 -0.165 0.000 1.166 155 T CA -0.842 61.106 62.100 -0.253 0.000 1.007 155 T CB 2.207 70.817 68.868 -0.429 0.000 1.253 155 T HN -0.158 nan 8.240 nan 0.000 0.511 156 D N 0.275 120.576 120.400 -0.164 0.000 2.332 156 D HA 0.747 5.387 4.640 -0.001 0.000 0.252 156 D C -0.591 175.598 176.300 -0.185 0.000 1.050 156 D CA -0.194 53.728 54.000 -0.130 0.000 0.970 156 D CB 1.596 42.326 40.800 -0.115 0.000 1.141 156 D HN 0.863 nan 8.370 nan 0.000 0.485 157 A N 0.439 123.182 122.820 -0.128 0.000 2.486 157 A HA 0.551 4.870 4.320 -0.001 0.000 0.300 157 A C -1.385 176.144 177.584 -0.092 0.000 1.048 157 A CA -0.735 51.214 52.037 -0.147 0.000 0.696 157 A CB 1.668 20.653 19.000 -0.025 0.000 1.278 157 A HN 0.324 nan 8.150 nan 0.000 0.405 158 V N 3.761 123.610 119.914 -0.108 0.000 2.384 158 V HA 0.745 4.865 4.120 -0.001 0.000 0.287 158 V C -0.754 175.319 176.094 -0.036 0.000 1.020 158 V CA -0.571 61.689 62.300 -0.066 0.000 0.850 158 V CB 0.841 32.620 31.823 -0.073 0.000 0.987 158 V HN 1.166 nan 8.190 nan 0.000 0.436 159 I N 4.357 124.915 120.570 -0.020 0.000 2.377 159 I HA 0.657 4.827 4.170 -0.001 0.000 0.293 159 I C 0.511 176.610 176.117 -0.030 0.000 0.987 159 I CA -0.101 61.200 61.300 0.002 0.000 1.185 159 I CB 1.840 39.854 38.000 0.023 0.000 1.341 159 I HN 0.629 nan 8.210 nan 0.000 0.455 160 D N 3.703 124.109 120.400 0.010 0.000 2.339 160 D HA -0.033 4.606 4.640 -0.001 0.000 0.217 160 D C 0.063 176.386 176.300 0.037 0.000 1.050 160 D CA 0.090 54.099 54.000 0.015 0.000 0.856 160 D CB -0.425 40.420 40.800 0.075 0.000 0.922 160 D HN 0.705 nan 8.370 nan 0.000 0.518 161 N N -0.015 118.717 118.700 0.053 0.000 2.725 161 N HA -0.220 4.519 4.740 -0.001 0.000 0.249 161 N C 0.981 176.632 175.510 0.235 0.000 1.103 161 N CA 0.716 53.849 53.050 0.137 0.000 0.707 161 N CB -1.282 37.271 38.487 0.109 0.000 1.043 161 N HN 0.456 nan 8.380 nan 0.000 0.553 162 A N -0.202 122.746 122.820 0.214 0.000 2.076 162 A HA -0.148 4.171 4.320 -0.001 0.000 0.220 162 A C 1.840 179.599 177.584 0.291 0.000 1.160 162 A CA 1.497 53.670 52.037 0.227 0.000 0.653 162 A CB -0.463 18.608 19.000 0.119 0.000 0.801 162 A HN 0.471 nan 8.150 nan 0.000 0.455 163 F N 1.501 121.545 119.950 0.156 0.000 2.128 163 F HA -0.109 4.417 4.527 -0.001 0.000 0.295 163 F C 2.282 178.200 175.800 0.198 0.000 1.100 163 F CA 1.800 59.898 58.000 0.163 0.000 1.260 163 F CB -0.346 38.717 39.000 0.105 0.000 1.009 163 F HN 0.479 nan 8.300 nan 0.000 0.476 164 E N -0.466 119.999 120.200 0.442 0.000 2.268 164 E HA -0.036 4.313 4.350 -0.001 0.000 0.195 164 E C 2.264 179.009 176.600 0.242 0.000 0.995 164 E CA 1.089 57.673 56.400 0.306 0.000 0.836 164 E CB -0.899 28.985 29.700 0.308 0.000 0.763 164 E HN 0.448 nan 8.360 nan 0.000 0.491 165 G N 1.086 110.057 108.800 0.286 0.000 2.396 165 G HA2 -0.125 3.834 3.960 -0.001 0.000 0.214 165 G HA3 -0.125 3.834 3.960 -0.001 0.000 0.214 165 G C 1.592 176.665 174.900 0.289 0.000 1.166 165 G CA 0.395 45.677 45.100 0.302 0.000 0.793 165 G HN 0.389 nan 8.290 nan 0.000 0.533 166 G N -0.043 108.953 108.800 0.327 0.000 2.440 166 G HA2 -0.290 3.669 3.960 -0.001 0.000 0.218 166 G HA3 -0.290 3.669 3.960 -0.001 0.000 0.218 166 G C 1.646 176.578 174.900 0.054 0.000 1.154 166 G CA 1.132 46.376 45.100 0.239 0.000 0.767 166 G HN 0.412 nan 8.290 nan 0.000 0.552 167 Y N 0.844 121.040 120.300 -0.173 0.000 2.181 167 Y HA -0.050 4.499 4.550 -0.001 0.000 0.288 167 Y C 2.937 178.757 175.900 -0.133 0.000 1.146 167 Y CA 1.755 59.725 58.100 -0.216 0.000 1.164 167 Y CB -0.134 38.188 38.460 -0.230 0.000 0.982 167 Y HN 0.140 nan 8.280 nan 0.000 0.515 168 M N -0.605 119.037 119.600 0.069 0.000 2.108 168 M HA -0.273 4.207 4.480 -0.001 0.000 0.261 168 M C 2.440 178.668 176.300 -0.120 0.000 1.066 168 M CA 1.768 57.061 55.300 -0.012 0.000 1.107 168 M CB -0.522 32.083 32.600 0.009 0.000 1.356 168 M HN 0.455 nan 8.290 nan 0.000 0.406 169 A N 0.397 123.109 122.820 -0.179 0.000 1.858 169 A HA -0.047 4.272 4.320 -0.001 0.000 0.216 169 A C 2.322 179.786 177.584 -0.200 0.000 1.190 169 A CA 1.907 53.781 52.037 -0.272 0.000 0.617 169 A CB -1.579 17.005 19.000 -0.694 0.000 0.827 169 A HN 0.530 nan 8.150 nan 0.000 0.443 170 G N -0.380 108.255 108.800 -0.276 0.000 2.514 170 G HA2 -0.279 3.680 3.960 -0.001 0.000 0.217 170 G HA3 -0.279 3.680 3.960 -0.001 0.000 0.217 170 G C 1.672 176.370 174.900 -0.338 0.000 1.198 170 G CA 0.931 45.749 45.100 -0.469 0.000 0.780 170 G HN 0.419 nan 8.290 nan 0.000 0.565 171 R N -0.595 119.661 120.500 -0.408 0.000 2.133 171 R HA -0.173 4.166 4.340 -0.001 0.000 0.247 171 R C 2.214 178.451 176.300 -0.104 0.000 1.151 171 R CA 1.544 57.464 56.100 -0.298 0.000 0.971 171 R CB -1.089 29.014 30.300 -0.329 0.000 0.866 171 R HN 0.566 nan 8.270 nan 0.000 0.447 172 Y N 1.612 121.814 120.300 -0.164 0.000 2.145 172 Y HA -0.183 4.367 4.550 -0.001 0.000 0.286 172 Y C 2.299 178.176 175.900 -0.038 0.000 1.145 172 Y CA 1.487 59.535 58.100 -0.087 0.000 1.148 172 Y CB -0.487 37.923 38.460 -0.083 0.000 0.981 172 Y HN -0.071 nan 8.280 nan 0.000 0.507 173 L N -0.544 120.664 121.223 -0.026 0.000 1.989 173 L HA -0.270 4.069 4.340 -0.001 0.000 0.211 173 L C 2.481 179.343 176.870 -0.013 0.000 1.071 173 L CA 1.772 56.592 54.840 -0.034 0.000 0.749 173 L CB -0.778 41.285 42.059 0.006 0.000 0.890 173 L HN 0.245 nan 8.230 nan 0.000 0.431 174 I N -0.058 120.470 120.570 -0.069 0.000 2.151 174 I HA -0.314 3.855 4.170 -0.001 0.000 0.243 174 I C 2.416 178.487 176.117 -0.077 0.000 1.080 174 I CA 1.535 62.788 61.300 -0.078 0.000 1.339 174 I CB -0.320 37.597 38.000 -0.139 0.000 1.039 174 I HN 0.304 nan 8.210 nan 0.000 0.409 175 E N 0.170 120.303 120.200 -0.112 0.000 2.338 175 E HA -0.147 4.202 4.350 -0.001 0.000 0.197 175 E C 1.805 178.325 176.600 -0.133 0.000 1.007 175 E CA 0.451 56.785 56.400 -0.109 0.000 0.849 175 E CB 0.059 29.698 29.700 -0.101 0.000 0.774 175 E HN 0.340 nan 8.360 nan 0.000 0.506 176 R N -0.515 119.880 120.500 -0.175 0.000 2.317 176 R HA 0.072 4.411 4.340 -0.001 0.000 0.208 176 R C 0.955 177.200 176.300 -0.092 0.000 0.914 176 R CA 0.701 56.708 56.100 -0.155 0.000 1.060 176 R CB 0.993 31.159 30.300 -0.223 0.000 1.015 176 R HN 0.289 nan 8.270 nan 0.000 0.498 177 G N 0.840 109.610 108.800 -0.050 0.000 2.168 177 G HA2 -0.179 3.780 3.960 -0.001 0.000 0.197 177 G HA3 -0.179 3.780 3.960 -0.001 0.000 0.197 177 G C -0.068 174.803 174.900 -0.048 0.000 0.997 177 G CA -0.426 44.657 45.100 -0.028 0.000 0.658 177 G HN 0.373 nan 8.290 nan 0.000 0.513 178 H N -0.323 118.791 119.070 0.074 0.000 2.482 178 H HA 0.609 5.164 4.556 -0.001 0.000 0.344 178 H C 1.067 176.416 175.328 0.036 0.000 1.151 178 H CA -0.117 55.989 56.048 0.096 0.000 1.300 178 H CB 1.379 31.168 29.762 0.045 0.000 1.494 178 H HN 0.194 nan 8.280 nan 0.000 0.542 179 R N 0.481 121.095 120.500 0.189 0.000 2.636 179 R HA 0.067 4.406 4.340 -0.001 0.000 0.259 179 R C -0.423 175.975 176.300 0.164 0.000 0.970 179 R CA 0.065 56.185 56.100 0.034 0.000 1.107 179 R CB 0.975 31.115 30.300 -0.268 0.000 1.687 179 R HN 0.631 nan 8.270 nan 0.000 0.527 180 E N 1.536 121.893 120.200 0.262 0.000 2.121 180 E HA 0.368 4.717 4.350 -0.001 0.000 0.255 180 E C -1.078 175.632 176.600 0.183 0.000 0.906 180 E CA -0.173 56.438 56.400 0.352 0.000 0.745 180 E CB 1.226 31.143 29.700 0.362 0.000 1.155 180 E HN 0.046 nan 8.360 nan 0.000 0.424 181 I N 1.178 121.895 120.570 0.244 0.000 2.785 181 I HA 0.583 4.752 4.170 -0.001 0.000 0.302 181 I C 0.520 176.735 176.117 0.164 0.000 1.069 181 I CA -0.703 60.666 61.300 0.116 0.000 1.045 181 I CB 2.280 40.429 38.000 0.248 0.000 1.236 181 I HN 0.377 nan 8.210 nan 0.000 0.429 182 G N 2.011 110.787 108.800 -0.040 0.000 2.685 182 G HA2 0.764 4.723 3.960 -0.001 0.000 0.298 182 G HA3 0.764 4.723 3.960 -0.001 0.000 0.298 182 G C -1.748 173.138 174.900 -0.023 0.000 1.277 182 G CA -0.804 44.281 45.100 -0.024 0.000 0.986 182 G HN 0.628 nan 8.290 nan 0.000 0.487 183 V N -0.455 119.425 119.914 -0.058 0.000 2.969 183 V HA 0.706 4.825 4.120 -0.001 0.000 0.304 183 V C -1.537 174.427 176.094 -0.218 0.000 1.192 183 V CA -0.922 61.257 62.300 -0.203 0.000 0.962 183 V CB 1.812 33.446 31.823 -0.315 0.000 1.045 183 V HN 0.661 nan 8.190 nan 0.000 0.428 184 I N 8.433 128.803 120.570 -0.335 0.000 2.437 184 I HA 0.481 4.650 4.170 -0.001 0.000 0.279 184 I C -2.435 173.438 176.117 -0.407 0.000 1.028 184 I CA -1.658 59.464 61.300 -0.297 0.000 1.142 184 I CB 2.166 40.010 38.000 -0.260 0.000 1.266 184 I HN 0.535 nan 8.210 nan 0.000 0.461 185 P HA 0.307 nan 4.420 nan 0.000 0.280 185 P C -0.005 177.025 177.300 -0.451 0.000 1.272 185 P CA -0.221 62.651 63.100 -0.380 0.000 0.819 185 P CB 1.440 33.000 31.700 -0.233 0.000 1.122 186 G N 0.189 108.634 108.800 -0.591 0.000 2.535 186 G HA2 0.447 4.406 3.960 -0.001 0.000 0.303 186 G HA3 0.447 4.406 3.960 -0.001 0.000 0.303 186 G C -2.566 172.092 174.900 -0.403 0.000 1.237 186 G CA -1.776 42.763 45.100 -0.936 0.000 0.986 186 G HN 0.320 nan 8.290 nan 0.000 0.494 187 P HA 0.004 nan 4.420 nan 0.000 0.260 187 P C 1.072 178.371 177.300 -0.001 0.000 1.172 187 P CA 0.189 63.255 63.100 -0.058 0.000 0.760 187 P CB 0.466 32.195 31.700 0.049 0.000 0.773 188 L N 2.533 123.756 121.223 -0.000 0.000 2.265 188 L HA -0.166 4.173 4.340 -0.001 0.000 0.215 188 L C 1.552 178.458 176.870 0.061 0.000 1.117 188 L CA 1.529 56.385 54.840 0.027 0.000 0.782 188 L CB -0.711 41.361 42.059 0.021 0.000 0.914 188 L HN 0.359 nan 8.230 nan 0.000 0.441 189 E N -0.180 120.063 120.200 0.071 0.000 2.516 189 E HA -0.002 4.347 4.350 -0.001 0.000 0.199 189 E C 0.297 176.980 176.600 0.139 0.000 1.069 189 E CA 0.294 56.751 56.400 0.095 0.000 0.876 189 E CB 0.111 29.863 29.700 0.087 0.000 0.843 189 E HN 0.356 nan 8.360 nan 0.000 0.530 190 R N -0.419 120.171 120.500 0.151 0.000 2.832 190 R HA 0.278 4.617 4.340 -0.001 0.000 0.271 190 R C 0.752 177.155 176.300 0.172 0.000 0.996 190 R CA -0.569 55.650 56.100 0.199 0.000 0.977 190 R CB 0.689 31.135 30.300 0.242 0.000 1.168 190 R HN -0.102 nan 8.270 nan 0.000 0.482 191 N N 0.059 118.873 118.700 0.190 0.000 2.062 191 N HA -0.168 4.571 4.740 -0.001 0.000 0.191 191 N C 1.227 176.809 175.510 0.119 0.000 1.042 191 N CA 2.519 55.661 53.050 0.154 0.000 0.845 191 N CB -0.253 38.340 38.487 0.176 0.000 1.024 191 N HN 0.689 nan 8.380 nan 0.000 0.424 192 T N -3.458 111.158 114.554 0.102 0.000 2.918 192 T HA -0.023 4.326 4.350 -0.001 0.000 0.271 192 T C 1.720 176.477 174.700 0.095 0.000 1.104 192 T CA 1.270 63.386 62.100 0.027 0.000 1.114 192 T CB -0.887 67.932 68.868 -0.081 0.000 0.855 192 T HN 0.295 nan 8.240 nan 0.000 0.518 193 G N 1.090 109.972 108.800 0.136 0.000 2.695 193 G HA2 0.380 4.340 3.960 -0.001 0.000 0.219 193 G HA3 0.380 4.340 3.960 -0.001 0.000 0.219 193 G C 1.884 176.801 174.900 0.028 0.000 1.295 193 G CA 0.356 45.476 45.100 0.034 0.000 0.882 193 G HN 0.567 nan 8.290 nan 0.000 0.570 194 A N 0.727 123.585 122.820 0.064 0.000 1.917 194 A HA 0.074 4.393 4.320 -0.001 0.000 0.219 194 A C 2.627 180.285 177.584 0.124 0.000 1.182 194 A CA 2.429 54.516 52.037 0.083 0.000 0.633 194 A CB -1.191 17.861 19.000 0.088 0.000 0.819 194 A HN 0.658 nan 8.150 nan 0.000 0.448 195 G N -1.024 107.857 108.800 0.135 0.000 2.408 195 G HA2 -0.173 3.786 3.960 -0.001 0.000 0.217 195 G HA3 -0.173 3.786 3.960 -0.001 0.000 0.217 195 G C 1.773 176.789 174.900 0.194 0.000 1.150 195 G CA 0.820 46.038 45.100 0.197 0.000 0.776 195 G HN 0.568 nan 8.290 nan 0.000 0.542 196 R N -0.787 119.784 120.500 0.118 0.000 2.075 196 R HA 0.065 4.404 4.340 -0.001 0.000 0.232 196 R C 2.414 178.858 176.300 0.239 0.000 1.126 196 R CA 0.778 56.965 56.100 0.145 0.000 0.963 196 R CB -0.496 29.800 30.300 -0.007 0.000 0.858 196 R HN 0.318 nan 8.270 nan 0.000 0.435 197 L N 0.915 122.248 121.223 0.182 0.000 1.989 197 L HA -0.163 4.176 4.340 -0.001 0.000 0.211 197 L C 2.223 179.252 176.870 0.266 0.000 1.071 197 L CA 2.133 57.101 54.840 0.213 0.000 0.749 197 L CB -0.834 41.297 42.059 0.120 0.000 0.890 197 L HN 0.158 nan 8.230 nan 0.000 0.431 198 A N -0.832 122.111 122.820 0.205 0.000 1.902 198 A HA -0.056 4.263 4.320 -0.001 0.000 0.217 198 A C 2.356 179.942 177.584 0.002 0.000 1.181 198 A CA 1.534 53.696 52.037 0.208 0.000 0.623 198 A CB -1.562 17.631 19.000 0.322 0.000 0.818 198 A HN 0.532 nan 8.150 nan 0.000 0.443 199 G N -1.151 107.447 108.800 -0.337 0.000 2.440 199 G HA2 -0.270 3.689 3.960 -0.001 0.000 0.218 199 G HA3 -0.270 3.689 3.960 -0.001 0.000 0.218 199 G C 1.482 176.212 174.900 -0.283 0.000 1.154 199 G CA 1.223 45.661 45.100 -1.103 0.000 0.767 199 G HN 0.521 nan 8.290 nan 0.000 0.552 200 F N 0.554 120.407 119.950 -0.163 0.000 2.134 200 F HA 0.047 4.573 4.527 -0.001 0.000 0.299 200 F C 2.543 178.312 175.800 -0.052 0.000 1.097 200 F CA 1.801 59.733 58.000 -0.113 0.000 1.264 200 F CB -0.038 38.971 39.000 0.016 0.000 1.001 200 F HN 0.140 nan 8.300 nan 0.000 0.479 201 M N 0.967 120.660 119.600 0.155 0.000 2.229 201 M HA -0.118 4.361 4.480 -0.001 0.000 0.264 201 M C 2.131 178.416 176.300 -0.024 0.000 1.063 201 M CA 1.807 57.148 55.300 0.068 0.000 1.114 201 M CB -0.418 32.300 32.600 0.197 0.000 1.387 201 M HN 0.182 nan 8.290 nan 0.000 0.420 202 K N 0.080 120.501 120.400 0.035 0.000 2.057 202 K HA -0.048 4.271 4.320 -0.001 0.000 0.207 202 K C 1.757 178.412 176.600 0.091 0.000 1.049 202 K CA 1.941 58.304 56.287 0.126 0.000 0.931 202 K CB -0.779 31.876 32.500 0.257 0.000 0.714 202 K HN 0.211 nan 8.250 nan 0.000 0.440 203 A N 1.002 123.795 122.820 -0.044 0.000 1.940 203 A HA -0.126 4.193 4.320 -0.001 0.000 0.219 203 A C 2.179 179.576 177.584 -0.313 0.000 1.176 203 A CA 1.830 53.647 52.037 -0.366 0.000 0.631 203 A CB -0.521 17.983 19.000 -0.828 0.000 0.814 203 A HN 0.387 nan 8.150 nan 0.000 0.446 204 M N -0.149 119.249 119.600 -0.336 0.000 2.077 204 M HA -0.098 4.381 4.480 -0.001 0.000 0.261 204 M C 2.024 178.255 176.300 -0.116 0.000 1.070 204 M CA 1.393 56.544 55.300 -0.249 0.000 1.125 204 M CB -1.537 30.922 32.600 -0.236 0.000 1.339 204 M HN 0.502 nan 8.290 nan 0.000 0.409 205 E N 0.467 120.632 120.200 -0.059 0.000 2.085 205 E HA -0.217 4.132 4.350 -0.001 0.000 0.194 205 E C 1.820 178.411 176.600 -0.015 0.000 0.994 205 E CA 1.169 57.560 56.400 -0.016 0.000 0.801 205 E CB -0.544 29.169 29.700 0.022 0.000 0.743 205 E HN 0.624 nan 8.360 nan 0.000 0.453 206 E N 0.406 120.603 120.200 -0.005 0.000 2.209 206 E HA -0.112 4.237 4.350 -0.001 0.000 0.196 206 E C 1.506 178.087 176.600 -0.031 0.000 0.993 206 E CA 0.932 57.337 56.400 0.009 0.000 0.819 206 E CB 0.017 29.748 29.700 0.053 0.000 0.745 206 E HN 0.215 nan 8.360 nan 0.000 0.477 207 A N -0.019 122.757 122.820 -0.073 0.000 2.387 207 A HA 0.170 4.489 4.320 -0.001 0.000 0.234 207 A C 0.764 178.297 177.584 -0.086 0.000 1.253 207 A CA -0.166 51.817 52.037 -0.090 0.000 0.894 207 A CB 0.082 19.004 19.000 -0.131 0.000 0.963 207 A HN 0.195 nan 8.150 nan 0.000 0.508 208 M N -1.122 118.440 119.600 -0.063 0.000 2.818 208 M HA -0.164 4.315 4.480 -0.001 0.000 0.204 208 M C -0.648 175.615 176.300 -0.062 0.000 0.552 208 M CA 0.774 56.042 55.300 -0.054 0.000 0.687 208 M CB -1.975 30.593 32.600 -0.054 0.000 2.512 208 M HN 0.397 nan 8.290 nan 0.000 0.563 209 I N 2.250 122.780 120.570 -0.068 0.000 2.385 209 I HA 0.297 4.466 4.170 -0.001 0.000 0.294 209 I C 0.801 176.905 176.117 -0.022 0.000 0.988 209 I CA -0.663 60.605 61.300 -0.054 0.000 1.265 209 I CB 1.502 39.461 38.000 -0.069 0.000 1.388 209 I HN 0.028 nan 8.210 nan 0.000 0.480 210 K N 6.720 127.118 120.400 -0.004 0.000 2.235 210 K HA 0.394 4.713 4.320 -0.001 0.000 0.266 210 K C -0.867 175.753 176.600 0.034 0.000 0.980 210 K CA -0.657 55.633 56.287 0.005 0.000 0.849 210 K CB 2.139 34.627 32.500 -0.021 0.000 1.098 210 K HN 0.389 nan 8.250 nan 0.000 0.445 211 V N 2.851 122.807 119.914 0.070 0.000 2.318 211 V HA 0.314 4.434 4.120 -0.001 0.000 0.271 211 V C -2.405 173.713 176.094 0.040 0.000 1.030 211 V CA -1.943 60.433 62.300 0.126 0.000 0.844 211 V CB 0.461 32.448 31.823 0.274 0.000 1.015 211 V HN 0.681 nan 8.190 nan 0.000 0.460 212 P HA 0.093 nan 4.420 nan 0.000 0.261 212 P C 0.732 177.977 177.300 -0.091 0.000 1.183 212 P CA 0.246 63.203 63.100 -0.239 0.000 0.761 212 P CB 0.531 31.820 31.700 -0.686 0.000 0.785 213 E N 1.380 121.553 120.200 -0.046 0.000 2.273 213 E HA -0.209 4.140 4.350 -0.001 0.000 0.198 213 E C 0.965 177.596 176.600 0.050 0.000 1.002 213 E CA 1.510 57.921 56.400 0.017 0.000 0.828 213 E CB -0.793 28.913 29.700 0.010 0.000 0.747 213 E HN 0.392 nan 8.360 nan 0.000 0.491 214 S N -0.707 115.000 115.700 0.011 0.000 2.603 214 S HA -0.038 4.431 4.470 -0.001 0.000 0.229 214 S C 0.448 175.269 174.600 0.369 0.000 0.972 214 S CA 0.202 58.468 58.200 0.108 0.000 0.935 214 S CB -0.258 62.969 63.200 0.046 0.000 0.769 214 S HN 0.399 nan 8.310 nan 0.000 0.536 215 W N 1.689 122.982 121.300 -0.011 0.000 3.127 215 W HA 0.513 5.172 4.660 -0.001 0.000 0.344 215 W C 0.261 176.765 176.519 -0.024 0.000 1.151 215 W CA -1.503 55.830 57.345 -0.020 0.000 1.765 215 W CB 0.195 29.647 29.460 -0.014 0.000 1.085 215 W HN 0.205 nan 8.180 nan 0.000 0.596 216 I N 1.221 121.904 120.570 0.187 0.000 2.362 216 I HA 0.591 4.760 4.170 -0.001 0.000 0.289 216 I C -1.084 175.050 176.117 0.027 0.000 0.994 216 I CA -0.793 60.554 61.300 0.079 0.000 1.158 216 I CB 1.059 39.103 38.000 0.074 0.000 1.315 216 I HN -0.291 nan 8.210 nan 0.000 0.451 217 V N 6.314 126.211 119.914 -0.029 0.000 2.638 217 V HA 0.364 4.483 4.120 -0.001 0.000 0.306 217 V C 0.065 176.105 176.094 -0.090 0.000 1.052 217 V CA -0.711 61.564 62.300 -0.042 0.000 0.885 217 V CB 1.643 33.445 31.823 -0.035 0.000 0.999 217 V HN 0.709 nan 8.190 nan 0.000 0.424 218 Q N 2.200 121.952 119.800 -0.080 0.000 2.313 218 Q HA 0.453 4.792 4.340 -0.001 0.000 0.266 218 Q C 0.324 176.244 176.000 -0.134 0.000 0.989 218 Q CA 0.434 56.169 55.803 -0.113 0.000 0.890 218 Q CB 1.713 30.404 28.738 -0.078 0.000 1.200 218 Q HN 1.031 nan 8.270 nan 0.000 0.396 219 G N 1.434 110.108 108.800 -0.209 0.000 2.667 219 G HA2 0.412 4.371 3.960 -0.001 0.000 0.310 219 G HA3 0.412 4.371 3.960 -0.001 0.000 0.310 219 G C -0.472 174.278 174.900 -0.250 0.000 1.259 219 G CA -0.566 44.405 45.100 -0.214 0.000 1.019 219 G HN 0.673 nan 8.290 nan 0.000 0.496 220 D N -2.745 117.539 120.400 -0.193 0.000 2.563 220 D HA 0.161 4.800 4.640 -0.001 0.000 0.237 220 D C 0.369 176.667 176.300 -0.002 0.000 1.282 220 D CA -0.816 53.118 54.000 -0.110 0.000 0.816 220 D CB -0.257 40.548 40.800 0.007 0.000 1.066 220 D HN 0.223 nan 8.370 nan 0.000 0.501 221 F N -0.046 119.859 119.950 -0.074 0.000 2.840 221 F HA -0.220 4.306 4.527 -0.001 0.000 0.310 221 F C 0.089 175.849 175.800 -0.067 0.000 0.688 221 F CA 0.505 58.444 58.000 -0.103 0.000 1.286 221 F CB -1.487 37.425 39.000 -0.146 0.000 1.612 221 F HN 0.055 nan 8.300 nan 0.000 0.335 222 E N 0.501 120.759 120.200 0.097 0.000 2.195 222 E HA 0.286 4.635 4.350 -0.001 0.000 0.271 222 E C -1.619 175.005 176.600 0.041 0.000 0.923 222 E CA -1.692 54.753 56.400 0.076 0.000 0.790 222 E CB 1.498 31.243 29.700 0.075 0.000 1.155 222 E HN -0.163 nan 8.360 nan 0.000 0.402 223 P HA -0.264 nan 4.420 nan 0.000 0.217 223 P C 1.227 178.552 177.300 0.041 0.000 1.162 223 P CA 1.540 64.655 63.100 0.026 0.000 0.901 223 P CB 0.397 32.100 31.700 0.004 0.000 0.793 224 E N 0.287 120.499 120.200 0.020 0.000 2.118 224 E HA -0.203 4.146 4.350 -0.001 0.000 0.195 224 E C 2.033 178.670 176.600 0.062 0.000 0.992 224 E CA 2.055 58.465 56.400 0.016 0.000 0.804 224 E CB -0.866 28.821 29.700 -0.022 0.000 0.741 224 E HN 0.280 nan 8.360 nan 0.000 0.458 225 S N -1.001 114.717 115.700 0.031 0.000 2.399 225 S HA -0.062 4.407 4.470 -0.001 0.000 0.231 225 S C 2.184 176.783 174.600 -0.000 0.000 1.022 225 S CA 0.975 59.180 58.200 0.008 0.000 0.983 225 S CB -0.738 62.445 63.200 -0.029 0.000 0.803 225 S HN 0.376 nan 8.310 nan 0.000 0.480 226 G N -0.186 108.618 108.800 0.007 0.000 2.403 226 G HA2 -0.083 3.876 3.960 -0.001 0.000 0.216 226 G HA3 -0.083 3.876 3.960 -0.001 0.000 0.216 226 G C 1.186 176.089 174.900 0.005 0.000 1.154 226 G CA 0.659 45.746 45.100 -0.021 0.000 0.784 226 G HN 0.543 nan 8.290 nan 0.000 0.538 227 Y N 1.486 121.752 120.300 -0.056 0.000 2.036 227 Y HA -0.169 4.380 4.550 -0.001 0.000 0.273 227 Y C 3.111 178.984 175.900 -0.045 0.000 1.135 227 Y CA 2.179 60.250 58.100 -0.049 0.000 1.106 227 Y CB -0.240 38.195 38.460 -0.041 0.000 0.976 227 Y HN 0.064 nan 8.280 nan 0.000 0.483 228 R N 0.335 120.986 120.500 0.251 0.000 2.113 228 R HA -0.251 4.088 4.340 -0.001 0.000 0.244 228 R C 2.490 178.789 176.300 -0.002 0.000 1.142 228 R CA 1.831 58.006 56.100 0.126 0.000 0.953 228 R CB -1.181 29.179 30.300 0.100 0.000 0.860 228 R HN 0.549 nan 8.270 nan 0.000 0.438 229 A N -0.114 122.689 122.820 -0.029 0.000 1.858 229 A HA -0.206 4.114 4.320 -0.001 0.000 0.216 229 A C 2.104 179.629 177.584 -0.099 0.000 1.190 229 A CA 1.758 53.757 52.037 -0.063 0.000 0.617 229 A CB -0.545 18.405 19.000 -0.083 0.000 0.827 229 A HN 0.266 nan 8.150 nan 0.000 0.443 230 M N -0.000 119.519 119.600 -0.135 0.000 2.106 230 M HA -0.224 4.255 4.480 -0.001 0.000 0.259 230 M C 2.224 178.421 176.300 -0.172 0.000 1.068 230 M CA 2.339 57.538 55.300 -0.169 0.000 1.100 230 M CB -0.846 31.630 32.600 -0.207 0.000 1.351 230 M HN 0.651 nan 8.290 nan 0.000 0.404 231 Q N -0.824 118.858 119.800 -0.197 0.000 2.050 231 Q HA -0.239 4.100 4.340 -0.001 0.000 0.202 231 Q C 2.137 178.086 176.000 -0.085 0.000 0.980 231 Q CA 1.807 57.510 55.803 -0.167 0.000 0.840 231 Q CB -0.250 28.373 28.738 -0.192 0.000 0.898 231 Q HN 0.672 nan 8.270 nan 0.000 0.424 232 Q N 0.010 119.776 119.800 -0.057 0.000 2.170 232 Q HA -0.134 4.205 4.340 -0.001 0.000 0.203 232 Q C 2.108 178.100 176.000 -0.013 0.000 0.976 232 Q CA 1.301 57.094 55.803 -0.018 0.000 0.858 232 Q CB 0.013 28.750 28.738 -0.003 0.000 0.907 232 Q HN 0.495 nan 8.270 nan 0.000 0.433 233 I N 0.279 120.815 120.570 -0.057 0.000 2.163 233 I HA -0.285 3.884 4.170 -0.001 0.000 0.240 233 I C 1.963 178.020 176.117 -0.100 0.000 1.081 233 I CA 1.038 62.284 61.300 -0.090 0.000 1.353 233 I CB -0.152 37.731 38.000 -0.195 0.000 1.054 233 I HN 0.213 nan 8.210 nan 0.000 0.407 234 L N -0.624 120.531 121.223 -0.113 0.000 2.291 234 L HA -0.083 4.256 4.340 -0.001 0.000 0.214 234 L C 2.416 179.266 176.870 -0.033 0.000 1.120 234 L CA 0.636 55.422 54.840 -0.089 0.000 0.799 234 L CB -0.620 41.378 42.059 -0.103 0.000 0.925 234 L HN 0.151 nan 8.230 nan 0.000 0.446 235 S N -0.339 115.347 115.700 -0.022 0.000 2.507 235 S HA -0.090 4.379 4.470 -0.001 0.000 0.235 235 S C 0.977 175.600 174.600 0.039 0.000 0.988 235 S CA 0.427 58.630 58.200 0.004 0.000 0.944 235 S CB -0.247 62.955 63.200 0.004 0.000 0.762 235 S HN 0.526 nan 8.310 nan 0.000 0.526 236 Q N 1.127 120.966 119.800 0.065 0.000 2.312 236 Q HA 0.253 4.592 4.340 -0.001 0.000 0.236 236 Q C -1.755 174.327 176.000 0.137 0.000 0.965 236 Q CA -1.625 54.249 55.803 0.119 0.000 0.894 236 Q CB 0.170 29.012 28.738 0.174 0.000 1.225 236 Q HN 0.051 nan 8.270 nan 0.000 0.478 237 P HA -0.219 nan 4.420 nan 0.000 0.215 237 P C -0.199 177.237 177.300 0.227 0.000 1.157 237 P CA 1.554 64.741 63.100 0.144 0.000 0.868 237 P CB 0.046 31.818 31.700 0.120 0.000 0.788 238 H N 0.142 119.313 119.070 0.168 0.000 2.481 238 H HA 0.420 4.975 4.556 -0.001 0.000 0.333 238 H C 0.154 175.748 175.328 0.443 0.000 1.066 238 H CA -1.049 55.150 56.048 0.252 0.000 1.209 238 H CB 1.078 30.968 29.762 0.213 0.000 1.445 238 H HN -0.011 nan 8.280 nan 0.000 0.488 239 R N 4.982 125.628 120.500 0.244 0.000 2.807 239 R HA 0.528 4.867 4.340 -0.001 0.000 0.276 239 R C -3.153 172.893 176.300 -0.424 0.000 0.979 239 R CA -2.095 53.951 56.100 -0.089 0.000 0.928 239 R CB 2.019 32.264 30.300 -0.091 0.000 1.191 239 R HN 0.328 nan 8.270 nan 0.000 0.471 240 P HA 0.057 nan 4.420 nan 0.000 0.273 240 P C 0.158 177.269 177.300 -0.315 0.000 1.250 240 P CA -0.258 62.311 63.100 -0.885 0.000 0.793 240 P CB 0.886 31.862 31.700 -1.206 0.000 1.011 241 T N -3.760 110.740 114.554 -0.091 0.000 3.069 241 T HA 0.568 4.917 4.350 -0.001 0.000 0.252 241 T C 0.392 175.098 174.700 0.009 0.000 1.053 241 T CA -0.014 62.123 62.100 0.062 0.000 0.964 241 T CB -0.204 68.820 68.868 0.260 0.000 1.005 241 T HN 0.652 nan 8.240 nan 0.000 0.532 242 A N 0.299 123.039 122.820 -0.134 0.000 2.566 242 A HA 0.687 5.006 4.320 -0.001 0.000 0.297 242 A C -1.483 176.000 177.584 -0.167 0.000 1.059 242 A CA -0.690 51.198 52.037 -0.247 0.000 0.691 242 A CB 1.724 20.360 19.000 -0.606 0.000 1.282 242 A HN 0.250 nan 8.150 nan 0.000 0.401 243 V N 1.883 121.725 119.914 -0.120 0.000 2.588 243 V HA 0.574 4.693 4.120 -0.001 0.000 0.304 243 V C -1.250 174.873 176.094 0.048 0.000 1.042 243 V CA -0.423 61.835 62.300 -0.070 0.000 0.877 243 V CB 1.779 33.521 31.823 -0.134 0.000 0.996 243 V HN 0.894 nan 8.190 nan 0.000 0.425 244 F N 5.525 125.367 119.950 -0.180 0.000 2.334 244 F HA 0.557 5.083 4.527 -0.001 0.000 0.367 244 F C -0.092 175.567 175.800 -0.236 0.000 1.115 244 F CA -1.343 56.524 58.000 -0.223 0.000 1.116 244 F CB 0.720 39.423 39.000 -0.495 0.000 1.230 244 F HN 0.546 nan 8.300 nan 0.000 0.484 245 C N 6.401 125.395 119.300 -0.509 0.000 2.255 245 C HA 0.515 4.974 4.460 -0.001 0.000 0.326 245 C C 1.777 176.309 174.990 -0.764 0.000 1.258 245 C CA 0.081 58.745 59.018 -0.590 0.000 1.676 245 C CB -0.335 27.265 27.740 -0.232 0.000 2.314 245 C HN 1.074 nan 8.230 nan 0.000 0.509 246 G N 3.918 112.198 108.800 -0.866 0.000 2.568 246 G HA2 0.297 4.256 3.960 -0.001 0.000 0.220 246 G HA3 0.297 4.256 3.960 -0.001 0.000 0.220 246 G C 0.676 175.471 174.900 -0.175 0.000 1.104 246 G CA 0.913 45.653 45.100 -0.601 0.000 0.738 246 G HN 1.314 nan 8.290 nan 0.000 0.574 247 G N -1.215 107.550 108.800 -0.059 0.000 2.768 247 G HA2 0.415 4.374 3.960 -0.001 0.000 0.297 247 G HA3 0.415 4.374 3.960 -0.001 0.000 0.297 247 G C -0.180 174.785 174.900 0.109 0.000 1.430 247 G CA -0.196 44.973 45.100 0.115 0.000 1.030 247 G HN -0.106 nan 8.290 nan 0.000 0.553 248 D N 1.055 121.537 120.400 0.136 0.000 2.133 248 D HA -0.155 4.484 4.640 -0.001 0.000 0.195 248 D C 2.511 178.999 176.300 0.314 0.000 0.997 248 D CA 0.913 55.035 54.000 0.203 0.000 0.840 248 D CB 0.256 41.126 40.800 0.116 0.000 0.947 248 D HN 0.366 nan 8.370 nan 0.000 0.452 249 I N 0.323 121.022 120.570 0.215 0.000 2.252 249 I HA -0.181 3.988 4.170 -0.001 0.000 0.245 249 I C 2.449 178.621 176.117 0.091 0.000 1.102 249 I CA 0.870 62.267 61.300 0.162 0.000 1.385 249 I CB -0.741 37.324 38.000 0.109 0.000 1.064 249 I HN 0.092 nan 8.210 nan 0.000 0.414 250 M N 0.458 120.104 119.600 0.078 0.000 2.159 250 M HA -0.168 4.311 4.480 -0.001 0.000 0.263 250 M C 2.489 178.796 176.300 0.011 0.000 1.063 250 M CA 1.864 57.174 55.300 0.016 0.000 1.110 250 M CB -0.386 32.181 32.600 -0.054 0.000 1.374 250 M HN 0.254 nan 8.290 nan 0.000 0.411 251 A N 0.844 123.695 122.820 0.052 0.000 1.908 251 A HA -0.235 4.084 4.320 -0.001 0.000 0.218 251 A C 2.130 179.754 177.584 0.066 0.000 1.181 251 A CA 2.039 54.118 52.037 0.069 0.000 0.627 251 A CB -0.790 18.297 19.000 0.144 0.000 0.818 251 A HN 0.684 nan 8.150 nan 0.000 0.445 252 M N -0.371 119.256 119.600 0.045 0.000 2.213 252 M HA 0.014 4.493 4.480 -0.001 0.000 0.263 252 M C 1.781 178.007 176.300 -0.123 0.000 1.062 252 M CA 2.181 57.345 55.300 -0.228 0.000 1.105 252 M CB -0.641 31.532 32.600 -0.712 0.000 1.385 252 M HN 0.146 nan 8.290 nan 0.000 0.417 253 G N -0.400 108.378 108.800 -0.037 0.000 2.464 253 G HA2 0.114 4.073 3.960 -0.001 0.000 0.217 253 G HA3 0.114 4.073 3.960 -0.001 0.000 0.217 253 G C 1.545 176.454 174.900 0.016 0.000 1.138 253 G CA 0.595 45.720 45.100 0.041 0.000 0.793 253 G HN 0.658 nan 8.290 nan 0.000 0.539 254 A N 0.530 123.328 122.820 -0.036 0.000 1.929 254 A HA 0.186 4.505 4.320 -0.001 0.000 0.216 254 A C 2.275 179.805 177.584 -0.091 0.000 1.176 254 A CA 0.944 52.927 52.037 -0.090 0.000 0.628 254 A CB -0.284 18.668 19.000 -0.080 0.000 0.816 254 A HN 0.254 nan 8.150 nan 0.000 0.444 255 L N -0.411 120.783 121.223 -0.047 0.000 2.017 255 L HA -0.185 4.154 4.340 -0.001 0.000 0.208 255 L C 2.787 179.628 176.870 -0.048 0.000 1.073 255 L CA 1.463 56.281 54.840 -0.036 0.000 0.745 255 L CB -1.748 40.301 42.059 -0.017 0.000 0.894 255 L HN 0.605 nan 8.230 nan 0.000 0.432 256 C N -0.424 118.858 119.300 -0.029 0.000 2.359 256 C HA -0.312 4.147 4.460 -0.001 0.000 0.277 256 C C 3.035 178.009 174.990 -0.026 0.000 1.192 256 C CA 1.256 60.290 59.018 0.027 0.000 1.759 256 C CB -1.162 26.666 27.740 0.148 0.000 2.038 256 C HN 0.626 nan 8.230 nan 0.000 0.448 257 A N 0.310 122.988 122.820 -0.236 0.000 1.903 257 A HA -0.067 4.253 4.320 -0.001 0.000 0.219 257 A C 2.484 179.915 177.584 -0.256 0.000 1.191 257 A CA 3.084 54.788 52.037 -0.555 0.000 0.638 257 A CB -1.399 17.036 19.000 -0.942 0.000 0.823 257 A HN 1.008 nan 8.150 nan 0.000 0.451 258 A N -0.157 122.554 122.820 -0.182 0.000 1.865 258 A HA -0.278 4.041 4.320 -0.001 0.000 0.217 258 A C 1.997 179.538 177.584 -0.071 0.000 1.191 258 A CA 2.109 54.078 52.037 -0.115 0.000 0.623 258 A CB -0.786 18.162 19.000 -0.087 0.000 0.826 258 A HN 0.690 nan 8.150 nan 0.000 0.444 259 D N -0.465 119.904 120.400 -0.052 0.000 2.144 259 D HA -0.175 4.464 4.640 -0.001 0.000 0.199 259 D C 1.650 177.941 176.300 -0.016 0.000 0.984 259 D CA 1.483 55.469 54.000 -0.023 0.000 0.834 259 D CB -0.200 40.595 40.800 -0.008 0.000 0.955 259 D HN 0.663 nan 8.370 nan 0.000 0.465 260 E N -0.277 119.911 120.200 -0.019 0.000 2.204 260 E HA -0.081 4.268 4.350 -0.001 0.000 0.194 260 E C 1.827 178.421 176.600 -0.009 0.000 0.989 260 E CA 0.526 56.930 56.400 0.007 0.000 0.824 260 E CB -0.007 29.732 29.700 0.065 0.000 0.756 260 E HN 0.492 nan 8.360 nan 0.000 0.477 261 M N -0.260 119.317 119.600 -0.038 0.000 2.505 261 M HA 0.177 4.657 4.480 -0.001 0.000 0.230 261 M C 0.986 177.273 176.300 -0.022 0.000 1.153 261 M CA 0.449 55.729 55.300 -0.033 0.000 0.997 261 M CB 0.353 32.919 32.600 -0.057 0.000 1.606 261 M HN 0.156 nan 8.290 nan 0.000 0.481 262 G N 1.827 110.617 108.800 -0.016 0.000 2.203 262 G HA2 -0.228 3.731 3.960 -0.001 0.000 0.263 262 G HA3 -0.228 3.731 3.960 -0.001 0.000 0.263 262 G C -0.214 174.678 174.900 -0.013 0.000 1.012 262 G CA -0.147 44.947 45.100 -0.009 0.000 0.749 262 G HN 0.356 nan 8.290 nan 0.000 0.512 263 L N 0.124 121.333 121.223 -0.023 0.000 2.350 263 L HA 0.631 4.970 4.340 -0.001 0.000 0.275 263 L C 0.749 177.609 176.870 -0.017 0.000 1.099 263 L CA -1.013 53.812 54.840 -0.025 0.000 0.808 263 L CB 1.221 43.255 42.059 -0.042 0.000 1.149 263 L HN 0.102 nan 8.230 nan 0.000 0.442 264 R N 2.217 122.712 120.500 -0.009 0.000 2.265 264 R HA 0.519 4.858 4.340 -0.001 0.000 0.319 264 R C -1.307 174.994 176.300 0.002 0.000 1.006 264 R CA -0.580 55.519 56.100 -0.000 0.000 0.880 264 R CB 1.174 31.477 30.300 0.006 0.000 1.077 264 R HN 0.326 nan 8.270 nan 0.000 0.454 265 V N 6.962 126.880 119.914 0.008 0.000 2.384 265 V HA 0.359 4.478 4.120 -0.001 0.000 0.287 265 V C -1.675 174.436 176.094 0.028 0.000 1.020 265 V CA -1.231 61.078 62.300 0.015 0.000 0.850 265 V CB 2.029 33.860 31.823 0.013 0.000 0.987 265 V HN 0.679 nan 8.190 nan 0.000 0.436 266 P HA 0.193 nan 4.420 nan 0.000 0.269 266 P C 0.437 177.759 177.300 0.038 0.000 1.478 266 P CA -0.174 62.947 63.100 0.034 0.000 1.045 266 P CB 0.895 32.626 31.700 0.051 0.000 1.512 267 Q N 0.374 120.191 119.800 0.029 0.000 2.084 267 Q HA -0.137 4.203 4.340 -0.001 0.000 0.202 267 Q C 1.450 177.465 176.000 0.025 0.000 0.978 267 Q CA 1.885 57.704 55.803 0.027 0.000 0.844 267 Q CB -0.612 28.137 28.738 0.019 0.000 0.898 267 Q HN 0.298 nan 8.270 nan 0.000 0.426 268 D N -0.742 119.667 120.400 0.014 0.000 2.277 268 D HA 0.049 4.688 4.640 -0.001 0.000 0.209 268 D C 0.078 176.380 176.300 0.003 0.000 0.970 268 D CA 0.582 54.586 54.000 0.008 0.000 0.874 268 D CB 0.706 41.505 40.800 -0.003 0.000 0.982 268 D HN 0.143 nan 8.370 nan 0.000 0.504 269 V N -1.339 118.573 119.914 -0.003 0.000 2.932 269 V HA 0.520 4.639 4.120 -0.001 0.000 0.307 269 V C -0.314 175.772 176.094 -0.014 0.000 1.147 269 V CA -1.037 61.249 62.300 -0.023 0.000 0.951 269 V CB 2.103 33.886 31.823 -0.067 0.000 1.031 269 V HN -0.242 nan 8.190 nan 0.000 0.426 270 S N 3.028 118.706 115.700 -0.037 0.000 2.578 270 S HA 0.886 5.355 4.470 -0.001 0.000 0.283 270 S C -0.730 173.833 174.600 -0.062 0.000 1.195 270 S CA -0.449 57.723 58.200 -0.047 0.000 1.050 270 S CB 1.374 64.496 63.200 -0.130 0.000 1.012 270 S HN 0.899 nan 8.310 nan 0.000 0.511 271 L N 3.748 124.967 121.223 -0.008 0.000 2.455 271 L HA 0.712 5.051 4.340 -0.001 0.000 0.264 271 L C -1.356 175.556 176.870 0.069 0.000 0.968 271 L CA -0.468 54.381 54.840 0.015 0.000 0.827 271 L CB 1.614 43.680 42.059 0.013 0.000 1.317 271 L HN 0.728 nan 8.230 nan 0.000 0.407 272 I N 3.393 124.038 120.570 0.126 0.000 2.498 272 I HA 0.774 4.943 4.170 -0.001 0.000 0.290 272 I C 0.126 176.389 176.117 0.242 0.000 1.032 272 I CA -0.287 61.113 61.300 0.167 0.000 1.073 272 I CB 1.891 39.997 38.000 0.178 0.000 1.251 272 I HN 0.769 nan 8.210 nan 0.000 0.426 273 G N 5.054 113.950 108.800 0.160 0.000 2.641 273 G HA2 0.413 4.373 3.960 -0.001 0.000 0.239 273 G HA3 0.413 4.373 3.960 -0.001 0.000 0.239 273 G C -1.981 173.092 174.900 0.287 0.000 1.402 273 G CA -0.164 45.040 45.100 0.173 0.000 1.046 273 G HN 0.549 nan 8.290 nan 0.000 0.565 274 Y N -0.803 119.553 120.300 0.093 0.000 2.333 274 Y HA 0.420 4.970 4.550 -0.001 0.000 0.319 274 Y C -0.476 175.438 175.900 0.023 0.000 1.200 274 Y CA -0.870 57.291 58.100 0.102 0.000 1.084 274 Y CB 1.720 40.277 38.460 0.161 0.000 1.268 274 Y HN 0.644 nan 8.280 nan 0.000 0.422 275 D N 1.729 122.356 120.400 0.378 0.000 1.910 275 D HA -0.154 4.485 4.640 -0.001 0.000 0.253 275 D C -0.376 175.963 176.300 0.064 0.000 0.499 275 D CA 0.996 55.135 54.000 0.231 0.000 0.990 275 D CB -0.806 40.077 40.800 0.139 0.000 1.485 275 D HN 0.482 nan 8.370 nan 0.000 0.780 276 N N 0.698 119.413 118.700 0.025 0.000 2.708 276 N HA -0.160 4.579 4.740 -0.001 0.000 0.255 276 N C -0.948 174.567 175.510 0.007 0.000 1.046 276 N CA 0.704 53.754 53.050 0.001 0.000 0.715 276 N CB -1.064 37.490 38.487 0.112 0.000 0.895 276 N HN 0.238 nan 8.380 nan 0.000 0.545 277 V N 1.868 121.775 119.914 -0.012 0.000 2.843 277 V HA 0.065 4.184 4.120 -0.001 0.000 0.305 277 V C 2.121 178.214 176.094 -0.002 0.000 1.065 277 V CA 0.099 62.410 62.300 0.019 0.000 1.116 277 V CB 0.919 32.776 31.823 0.057 0.000 0.968 277 V HN 0.534 nan 8.190 nan 0.000 0.487 278 R N 2.930 123.450 120.500 0.034 0.000 2.178 278 R HA -0.212 4.127 4.340 -0.001 0.000 0.257 278 R C 1.162 177.506 176.300 0.073 0.000 1.163 278 R CA 2.306 58.436 56.100 0.051 0.000 0.981 278 R CB -0.204 30.132 30.300 0.059 0.000 0.878 278 R HN 0.947 nan 8.270 nan 0.000 0.454 279 N N -1.535 117.222 118.700 0.097 0.000 2.282 279 N HA 0.164 4.903 4.740 -0.001 0.000 0.240 279 N C 0.896 176.420 175.510 0.024 0.000 1.182 279 N CA 0.234 53.397 53.050 0.188 0.000 0.874 279 N CB 0.862 39.530 38.487 0.302 0.000 1.126 279 N HN -0.002 nan 8.380 nan 0.000 0.516 280 A N 1.970 124.551 122.820 -0.398 0.000 1.972 280 A HA -0.163 4.156 4.320 -0.001 0.000 0.219 280 A C 2.274 179.469 177.584 -0.648 0.000 1.169 280 A CA 0.759 52.098 52.037 -1.164 0.000 0.635 280 A CB -0.535 17.988 19.000 -0.794 0.000 0.810 280 A HN 0.299 nan 8.150 nan 0.000 0.446 281 R N -1.232 119.034 120.500 -0.390 0.000 2.193 281 R HA -0.143 4.196 4.340 -0.001 0.000 0.229 281 R C 0.350 176.398 176.300 -0.421 0.000 1.110 281 R CA 1.320 57.162 56.100 -0.430 0.000 0.988 281 R CB -0.300 29.662 30.300 -0.563 0.000 0.871 281 R HN 0.597 nan 8.270 nan 0.000 0.458 282 Y N -0.791 119.544 120.300 0.058 0.000 2.524 282 Y HA 0.199 4.748 4.550 -0.001 0.000 0.266 282 Y C 0.155 176.240 175.900 0.308 0.000 1.180 282 Y CA -0.716 57.475 58.100 0.151 0.000 1.244 282 Y CB 0.061 38.598 38.460 0.129 0.000 1.125 282 Y HN -0.195 nan 8.280 nan 0.000 0.524 283 F N 0.234 120.245 119.950 0.101 0.000 2.480 283 F HA 0.244 4.770 4.527 -0.001 0.000 0.319 283 F C 0.993 176.829 175.800 0.060 0.000 1.230 283 F CA -0.628 57.416 58.000 0.073 0.000 1.285 283 F CB 0.335 39.360 39.000 0.042 0.000 1.208 283 F HN -0.343 nan 8.300 nan 0.000 0.579 284 T N 4.105 118.795 114.554 0.226 0.000 2.912 284 T HA 0.372 4.721 4.350 -0.001 0.000 0.326 284 T C -2.305 172.459 174.700 0.106 0.000 1.080 284 T CA -1.037 61.142 62.100 0.132 0.000 1.000 284 T CB 1.102 70.020 68.868 0.083 0.000 1.008 284 T HN 0.231 nan 8.240 nan 0.000 0.473 285 P HA 0.547 nan 4.420 nan 0.000 0.281 285 P C -0.746 176.624 177.300 0.117 0.000 1.281 285 P CA -0.761 62.397 63.100 0.096 0.000 0.811 285 P CB 0.596 32.336 31.700 0.066 0.000 1.154 286 A N 0.916 123.773 122.820 0.061 0.000 2.545 286 A HA 0.130 4.449 4.320 -0.001 0.000 0.253 286 A C 0.180 177.757 177.584 -0.013 0.000 1.074 286 A CA -0.103 51.934 52.037 0.000 0.000 0.760 286 A CB -1.042 17.923 19.000 -0.059 0.000 1.005 286 A HN 0.538 nan 8.150 nan 0.000 0.506 287 L N 3.578 124.766 121.223 -0.059 0.000 2.410 287 L HA 0.251 4.590 4.340 -0.001 0.000 0.273 287 L C 0.667 177.480 176.870 -0.094 0.000 1.144 287 L CA 0.956 55.755 54.840 -0.068 0.000 0.863 287 L CB 0.583 42.546 42.059 -0.160 0.000 1.140 287 L HN 0.683 nan 8.230 nan 0.000 0.463 288 T N 4.226 118.754 114.554 -0.043 0.000 2.856 288 T HA 0.522 4.871 4.350 -0.001 0.000 0.292 288 T C -0.051 174.602 174.700 -0.078 0.000 0.980 288 T CA -0.053 62.003 62.100 -0.073 0.000 1.091 288 T CB 0.757 69.607 68.868 -0.030 0.000 0.936 288 T HN 0.830 nan 8.240 nan 0.000 0.503 289 T N 2.158 116.634 114.554 -0.130 0.000 2.718 289 T HA 0.480 4.830 4.350 -0.001 0.000 0.306 289 T C -1.600 172.986 174.700 -0.189 0.000 1.485 289 T CA -0.739 61.293 62.100 -0.112 0.000 0.997 289 T CB 0.751 69.572 68.868 -0.077 0.000 1.504 289 T HN 0.308 nan 8.240 nan 0.000 0.497 290 I N 3.235 123.634 120.570 -0.285 0.000 2.342 290 I HA 0.298 4.467 4.170 -0.001 0.000 0.291 290 I C 0.327 176.266 176.117 -0.296 0.000 1.010 290 I CA -0.363 60.666 61.300 -0.452 0.000 1.308 290 I CB 0.774 38.154 38.000 -1.032 0.000 1.400 290 I HN 0.764 nan 8.210 nan 0.000 0.488 291 H N 5.592 124.537 119.070 -0.209 0.000 2.527 291 H HA 0.339 4.894 4.556 -0.001 0.000 0.321 291 H C -0.363 174.977 175.328 0.020 0.000 1.087 291 H CA -0.357 55.648 56.048 -0.071 0.000 1.337 291 H CB 1.074 30.800 29.762 -0.059 0.000 1.440 291 H HN 0.585 nan 8.280 nan 0.000 0.490 292 Q N 6.092 125.594 119.800 -0.497 0.000 2.307 292 Q HA 0.346 4.686 4.340 -0.001 0.000 0.262 292 Q C -2.604 173.033 176.000 -0.605 0.000 0.961 292 Q CA -2.458 53.198 55.803 -0.245 0.000 0.882 292 Q CB 1.566 30.358 28.738 0.091 0.000 1.264 292 Q HN 0.490 nan 8.270 nan 0.000 0.446 293 P HA 0.079 nan 4.420 nan 0.000 0.256 293 P C -0.696 176.582 177.300 -0.035 0.000 1.688 293 P CA 0.081 63.196 63.100 0.025 0.000 1.162 293 P CB 0.440 32.235 31.700 0.159 0.000 1.870 294 K N 1.453 121.792 120.400 -0.102 0.000 2.002 294 K HA -0.190 4.129 4.320 -0.001 0.000 0.209 294 K C 1.178 177.734 176.600 -0.074 0.000 1.048 294 K CA 2.239 58.457 56.287 -0.115 0.000 0.930 294 K CB -0.312 32.088 32.500 -0.167 0.000 0.714 294 K HN 0.347 nan 8.250 nan 0.000 0.438 295 D N 0.413 120.794 120.400 -0.033 0.000 2.092 295 D HA -0.163 4.476 4.640 -0.001 0.000 0.193 295 D C 1.778 178.070 176.300 -0.013 0.000 0.994 295 D CA 1.762 55.747 54.000 -0.025 0.000 0.828 295 D CB -0.554 40.243 40.800 -0.004 0.000 0.963 295 D HN 0.071 nan 8.370 nan 0.000 0.450 296 S N 0.345 116.053 115.700 0.012 0.000 2.399 296 S HA -0.119 4.351 4.470 -0.001 0.000 0.231 296 S C 1.968 176.569 174.600 0.003 0.000 1.022 296 S CA 0.371 58.583 58.200 0.019 0.000 0.983 296 S CB -0.539 62.685 63.200 0.041 0.000 0.803 296 S HN 0.245 nan 8.310 nan 0.000 0.480 297 L N 1.330 122.545 121.223 -0.013 0.000 2.093 297 L HA -0.027 4.312 4.340 -0.001 0.000 0.208 297 L C 2.439 179.284 176.870 -0.040 0.000 1.085 297 L CA 1.315 56.137 54.840 -0.030 0.000 0.755 297 L CB -0.782 41.247 42.059 -0.050 0.000 0.904 297 L HN 0.477 nan 8.230 nan 0.000 0.435 298 G N -0.717 108.055 108.800 -0.047 0.000 2.395 298 G HA2 -0.261 3.698 3.960 -0.001 0.000 0.214 298 G HA3 -0.261 3.698 3.960 -0.001 0.000 0.214 298 G C 1.346 176.244 174.900 -0.004 0.000 1.177 298 G CA 0.587 45.658 45.100 -0.049 0.000 0.794 298 G HN 0.557 nan 8.290 nan 0.000 0.532 299 E N 0.206 120.407 120.200 0.000 0.000 2.085 299 E HA -0.155 4.195 4.350 -0.001 0.000 0.194 299 E C 2.216 178.867 176.600 0.084 0.000 0.994 299 E CA 1.719 58.147 56.400 0.047 0.000 0.801 299 E CB -0.620 29.098 29.700 0.029 0.000 0.743 299 E HN 0.274 nan 8.360 nan 0.000 0.453 300 T N 0.601 115.178 114.554 0.038 0.000 2.746 300 T HA -0.089 4.260 4.350 -0.001 0.000 0.267 300 T C 1.864 176.570 174.700 0.010 0.000 1.039 300 T CA 1.446 63.559 62.100 0.022 0.000 1.142 300 T CB -0.323 68.548 68.868 0.004 0.000 0.866 300 T HN 0.435 nan 8.240 nan 0.000 0.444 301 A N 1.044 123.868 122.820 0.007 0.000 1.877 301 A HA -0.042 4.277 4.320 -0.001 0.000 0.216 301 A C 1.997 179.586 177.584 0.008 0.000 1.186 301 A CA 1.398 53.422 52.037 -0.021 0.000 0.620 301 A CB -1.037 17.939 19.000 -0.042 0.000 0.822 301 A HN 0.493 nan 8.150 nan 0.000 0.443 302 F N 1.503 121.389 119.950 -0.107 0.000 2.202 302 F HA -0.186 4.340 4.527 -0.002 0.000 0.301 302 F C 1.925 177.653 175.800 -0.120 0.000 1.082 302 F CA 1.815 59.741 58.000 -0.123 0.000 1.313 302 F CB -0.204 38.734 39.000 -0.104 0.000 1.024 302 F HN 0.210 nan 8.300 nan 0.000 0.495 303 N N 0.214 118.905 118.700 -0.014 0.000 2.171 303 N HA -0.145 4.594 4.740 -0.001 0.000 0.184 303 N C 1.936 177.339 175.510 -0.178 0.000 1.021 303 N CA 1.780 54.760 53.050 -0.117 0.000 0.854 303 N CB -0.482 38.004 38.487 -0.002 0.000 0.994 303 N HN 0.350 nan 8.380 nan 0.000 0.426 304 M N 0.039 119.560 119.600 -0.131 0.000 2.080 304 M HA -0.145 4.334 4.480 -0.001 0.000 0.260 304 M C 1.954 178.143 176.300 -0.185 0.000 1.068 304 M CA 1.075 56.297 55.300 -0.130 0.000 1.109 304 M CB -0.343 32.195 32.600 -0.103 0.000 1.342 304 M HN 0.062 nan 8.290 nan 0.000 0.405 305 L N 0.547 121.626 121.223 -0.240 0.000 1.971 305 L HA -0.237 4.103 4.340 -0.001 0.000 0.215 305 L C 2.260 178.919 176.870 -0.352 0.000 1.072 305 L CA 1.842 56.510 54.840 -0.288 0.000 0.758 305 L CB -0.883 40.986 42.059 -0.318 0.000 0.889 305 L HN 0.168 nan 8.230 nan 0.000 0.433 306 L N -0.243 120.663 121.223 -0.528 0.000 1.997 306 L HA -0.316 4.023 4.340 -0.001 0.000 0.216 306 L C 2.314 179.031 176.870 -0.256 0.000 1.074 306 L CA 2.306 56.863 54.840 -0.471 0.000 0.763 306 L CB -1.072 40.670 42.059 -0.529 0.000 0.890 306 L HN 0.534 nan 8.230 nan 0.000 0.434 307 D N -1.093 119.184 120.400 -0.206 0.000 2.108 307 D HA -0.247 4.392 4.640 -0.001 0.000 0.190 307 D C 2.367 178.602 176.300 -0.108 0.000 0.995 307 D CA 1.626 55.549 54.000 -0.128 0.000 0.834 307 D CB -0.079 40.658 40.800 -0.105 0.000 0.967 307 D HN 0.140 nan 8.370 nan 0.000 0.446 308 R N -0.503 119.929 120.500 -0.113 0.000 2.103 308 R HA -0.142 4.197 4.340 -0.001 0.000 0.242 308 R C 2.533 178.786 176.300 -0.079 0.000 1.142 308 R CA 1.181 57.232 56.100 -0.083 0.000 0.960 308 R CB -0.424 29.826 30.300 -0.084 0.000 0.858 308 R HN 0.360 nan 8.270 nan 0.000 0.439 309 I N -0.587 119.914 120.570 -0.114 0.000 2.072 309 I HA -0.295 3.874 4.170 -0.001 0.000 0.235 309 I C 2.506 178.576 176.117 -0.078 0.000 1.058 309 I CA 1.437 62.678 61.300 -0.098 0.000 1.320 309 I CB -0.424 37.492 38.000 -0.140 0.000 1.047 309 I HN 0.057 nan 8.210 nan 0.000 0.397 310 V N 1.213 121.073 119.914 -0.091 0.000 2.229 310 V HA -0.202 3.917 4.120 -0.001 0.000 0.243 310 V C 1.744 177.808 176.094 -0.050 0.000 1.042 310 V CA 2.071 64.330 62.300 -0.068 0.000 1.000 310 V CB -0.769 31.017 31.823 -0.062 0.000 0.637 310 V HN 0.479 nan 8.190 nan 0.000 0.446 311 N N 0.443 119.112 118.700 -0.051 0.000 2.626 311 N HA -0.053 4.687 4.740 -0.001 0.000 0.193 311 N C 0.816 176.308 175.510 -0.029 0.000 1.213 311 N CA 0.640 53.668 53.050 -0.036 0.000 0.914 311 N CB -0.594 37.871 38.487 -0.036 0.000 0.994 311 N HN 0.646 nan 8.380 nan 0.000 0.447 312 K N 0.517 120.898 120.400 -0.032 0.000 3.003 312 K HA -0.259 4.060 4.320 -0.001 0.000 0.257 312 K C 0.257 176.848 176.600 -0.014 0.000 0.958 312 K CA 0.331 56.607 56.287 -0.019 0.000 0.707 312 K CB -0.910 31.585 32.500 -0.008 0.000 1.279 312 K HN 0.451 nan 8.250 nan 0.000 0.479 313 R N 0.668 121.154 120.500 -0.023 0.000 2.756 313 R HA -0.065 4.275 4.340 -0.001 0.000 0.264 313 R C 0.843 177.139 176.300 -0.006 0.000 1.026 313 R CA 0.443 56.533 56.100 -0.016 0.000 1.121 313 R CB 0.558 30.843 30.300 -0.025 0.000 0.999 313 R HN 0.099 nan 8.270 nan 0.000 0.449 314 E N 1.411 121.613 120.200 0.003 0.000 2.391 314 E HA 0.026 4.376 4.350 -0.001 0.000 0.206 314 E C -0.489 176.124 176.600 0.021 0.000 0.851 314 E CA 0.417 56.827 56.400 0.017 0.000 1.059 314 E CB 0.413 30.125 29.700 0.020 0.000 1.065 314 E HN 0.619 nan 8.360 nan 0.000 0.512 315 E N 3.049 123.256 120.200 0.012 0.000 2.316 315 E HA 0.139 4.488 4.350 -0.001 0.000 0.275 315 E C -2.294 174.308 176.600 0.003 0.000 1.029 315 E CA -1.956 54.451 56.400 0.012 0.000 0.871 315 E CB 0.199 29.904 29.700 0.008 0.000 1.022 315 E HN 0.003 nan 8.360 nan 0.000 0.418 316 P HA -0.040 nan 4.420 nan 0.000 0.268 316 P C -0.784 176.508 177.300 -0.013 0.000 1.205 316 P CA -0.109 62.987 63.100 -0.007 0.000 0.771 316 P CB 0.834 32.535 31.700 0.003 0.000 0.858 317 Q N 1.172 120.956 119.800 -0.027 0.000 2.587 317 Q HA 0.658 4.997 4.340 -0.001 0.000 0.293 317 Q C -1.286 174.698 176.000 -0.028 0.000 1.083 317 Q CA -0.801 54.987 55.803 -0.024 0.000 0.792 317 Q CB 1.993 30.712 28.738 -0.032 0.000 1.484 317 Q HN 0.578 nan 8.270 nan 0.000 0.446 318 S N 0.731 116.419 115.700 -0.021 0.000 2.584 318 S HA 0.540 5.010 4.470 -0.001 0.000 0.280 318 S C -1.487 173.104 174.600 -0.015 0.000 1.162 318 S CA -0.690 57.499 58.200 -0.018 0.000 0.951 318 S CB 0.502 63.703 63.200 0.000 0.000 1.108 318 S HN 0.552 nan 8.310 nan 0.000 0.464 319 I N 2.758 123.314 120.570 -0.023 0.000 2.474 319 I HA 0.478 4.647 4.170 -0.001 0.000 0.294 319 I C 0.020 176.119 176.117 -0.029 0.000 1.005 319 I CA -0.611 60.679 61.300 -0.018 0.000 1.113 319 I CB 2.083 40.073 38.000 -0.017 0.000 1.289 319 I HN 0.684 nan 8.210 nan 0.000 0.436 320 E N 4.062 124.242 120.200 -0.034 0.000 2.242 320 E HA 0.561 4.910 4.350 -0.001 0.000 0.275 320 E C -1.176 175.333 176.600 -0.152 0.000 1.002 320 E CA -0.610 55.729 56.400 -0.102 0.000 0.841 320 E CB 3.013 32.647 29.700 -0.110 0.000 1.109 320 E HN 0.251 nan 8.360 nan 0.000 0.394 321 V N 2.729 122.495 119.914 -0.247 0.000 3.046 321 V HA 0.353 4.473 4.120 -0.001 0.000 0.316 321 V C -1.309 174.535 176.094 -0.418 0.000 1.104 321 V CA -0.553 61.639 62.300 -0.180 0.000 1.006 321 V CB 2.019 33.808 31.823 -0.057 0.000 1.058 321 V HN 0.683 nan 8.190 nan 0.000 0.440 322 H N 3.893 123.016 119.070 0.087 0.000 2.589 322 H HA 0.474 5.029 4.556 -0.001 0.000 0.351 322 H C -2.556 172.846 175.328 0.123 0.000 1.074 322 H CA -1.438 54.670 56.048 0.101 0.000 1.203 322 H CB 2.162 31.973 29.762 0.081 0.000 1.558 322 H HN 0.547 nan 8.280 nan 0.000 0.522 323 P HA 0.245 nan 4.420 nan 0.000 0.274 323 P C -0.340 177.055 177.300 0.159 0.000 1.246 323 P CA -0.462 62.760 63.100 0.204 0.000 0.795 323 P CB 1.703 33.523 31.700 0.200 0.000 1.006 324 R N 0.190 120.754 120.500 0.107 0.000 2.663 324 R HA 0.526 4.865 4.340 -0.001 0.000 0.267 324 R C -1.379 174.893 176.300 -0.046 0.000 1.038 324 R CA -1.063 55.055 56.100 0.030 0.000 0.886 324 R CB 0.758 31.076 30.300 0.029 0.000 1.249 324 R HN 0.340 nan 8.270 nan 0.000 0.463 325 L N 3.271 124.434 121.223 -0.100 0.000 2.349 325 L HA 0.439 4.778 4.340 -0.001 0.000 0.275 325 L C -0.890 175.873 176.870 -0.179 0.000 1.115 325 L CA -0.584 54.147 54.840 -0.183 0.000 0.820 325 L CB 1.016 42.927 42.059 -0.247 0.000 1.135 325 L HN 0.655 nan 8.230 nan 0.000 0.445 326 I N 4.705 125.153 120.570 -0.204 0.000 2.439 326 I HA 0.291 4.460 4.170 -0.001 0.000 0.283 326 I C -0.132 175.863 176.117 -0.203 0.000 1.023 326 I CA -0.461 60.735 61.300 -0.172 0.000 1.100 326 I CB 1.609 39.530 38.000 -0.131 0.000 1.238 326 I HN 0.588 nan 8.210 nan 0.000 0.445 327 E N 5.465 125.555 120.200 -0.182 0.000 2.180 327 E HA 0.312 4.662 4.350 -0.001 0.000 0.283 327 E C 0.006 176.557 176.600 -0.082 0.000 1.061 327 E CA -0.073 56.239 56.400 -0.147 0.000 0.861 327 E CB 1.783 31.438 29.700 -0.075 0.000 1.056 327 E HN 0.433 nan 8.360 nan 0.000 0.407 328 R N 1.519 121.980 120.500 -0.065 0.000 2.769 328 R HA 0.363 4.703 4.340 -0.001 0.000 0.117 328 R C 0.454 176.753 176.300 -0.002 0.000 1.152 328 R CA -0.294 55.777 56.100 -0.049 0.000 0.887 328 R CB 0.692 30.944 30.300 -0.079 0.000 1.099 328 R HN 0.286 nan 8.270 nan 0.000 0.398 329 R N 0.036 120.539 120.500 0.006 0.000 2.629 329 R HA 0.224 4.564 4.340 -0.001 0.000 0.386 329 R C 0.257 176.586 176.300 0.049 0.000 1.071 329 R CA 0.301 56.420 56.100 0.032 0.000 1.104 329 R CB 1.160 31.475 30.300 0.026 0.000 1.370 329 R HN 0.426 nan 8.270 nan 0.000 0.574 330 S N -0.701 115.032 115.700 0.054 0.000 2.605 330 S HA 0.180 4.649 4.470 -0.001 0.000 0.217 330 S C 0.667 175.310 174.600 0.072 0.000 0.958 330 S CA -0.302 57.934 58.200 0.060 0.000 0.919 330 S CB 0.290 63.527 63.200 0.062 0.000 0.780 330 S HN -0.026 nan 8.310 nan 0.000 0.507 331 V N 1.244 121.220 119.914 0.104 0.000 2.680 331 V HA 0.874 4.993 4.120 -0.001 0.000 0.309 331 V C -0.052 176.116 176.094 0.124 0.000 1.052 331 V CA -0.532 61.844 62.300 0.127 0.000 0.908 331 V CB 1.501 33.458 31.823 0.225 0.000 1.001 331 V HN 0.510 nan 8.190 nan 0.000 0.431 332 A N 2.225 125.133 122.820 0.147 0.000 2.469 332 A HA 0.727 5.046 4.320 -0.001 0.000 0.299 332 A C -0.787 176.893 177.584 0.161 0.000 1.098 332 A CA -0.731 51.381 52.037 0.125 0.000 0.737 332 A CB 1.106 20.166 19.000 0.101 0.000 1.312 332 A HN 0.738 nan 8.150 nan 0.000 0.414 333 D N 0.335 120.760 120.400 0.042 0.000 2.419 333 D HA 0.381 5.020 4.640 -0.001 0.000 0.236 333 D C 0.561 176.748 176.300 -0.189 0.000 1.165 333 D CA 1.200 55.171 54.000 -0.049 0.000 0.882 333 D CB 1.060 41.829 40.800 -0.051 0.000 1.201 333 D HN 0.715 nan 8.370 nan 0.000 0.443 334 G N 0.475 109.013 108.800 -0.437 0.000 2.537 334 G HA2 0.395 4.354 3.960 -0.001 0.000 0.323 334 G HA3 0.395 4.354 3.960 -0.001 0.000 0.323 334 G C -1.839 172.912 174.900 -0.248 0.000 1.207 334 G CA -1.162 43.550 45.100 -0.647 0.000 0.976 334 G HN 0.162 nan 8.290 nan 0.000 0.487 335 P HA -0.163 nan 4.420 nan 0.000 0.218 335 P C 0.829 177.902 177.300 -0.378 0.000 1.150 335 P CA 1.375 64.287 63.100 -0.314 0.000 0.841 335 P CB 0.027 31.453 31.700 -0.457 0.000 0.784 336 F N -1.943 117.966 119.950 -0.068 0.000 2.693 336 F HA 0.271 4.797 4.527 -0.001 0.000 0.303 336 F C 2.319 178.181 175.800 0.104 0.000 1.097 336 F CA -0.303 57.705 58.000 0.013 0.000 1.330 336 F CB -0.487 38.476 39.000 -0.063 0.000 1.067 336 F HN -0.238 nan 8.300 nan 0.000 0.565 337 R N 1.061 121.654 120.500 0.155 0.000 2.115 337 R HA -0.198 4.141 4.340 -0.001 0.000 0.239 337 R C 1.470 177.827 176.300 0.096 0.000 1.133 337 R CA 2.330 58.479 56.100 0.082 0.000 0.935 337 R CB -0.460 29.838 30.300 -0.004 0.000 0.853 337 R HN 0.191 nan 8.270 nan 0.000 0.433 338 D N -0.456 119.983 120.400 0.066 0.000 2.265 338 D HA -0.181 4.458 4.640 -0.001 0.000 0.208 338 D C 0.744 176.964 176.300 -0.134 0.000 0.977 338 D CA 1.212 55.163 54.000 -0.081 0.000 0.871 338 D CB -0.169 40.502 40.800 -0.216 0.000 0.925 338 D HN 0.383 nan 8.370 nan 0.000 0.485 339 Y N 0.610 120.929 120.300 0.033 0.000 2.676 339 Y HA 0.244 4.793 4.550 -0.001 0.000 0.331 339 Y C 0.988 176.919 175.900 0.052 0.000 1.128 339 Y CA -0.128 58.005 58.100 0.055 0.000 1.360 339 Y CB -0.214 38.315 38.460 0.114 0.000 1.176 339 Y HN -0.267 nan 8.280 nan 0.000 0.518 340 R N 0.000 120.577 120.500 0.129 0.000 2.786 340 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 340 R CA 0.000 56.147 56.100 0.077 0.000 0.921 340 R CB 0.000 30.333 30.300 0.055 0.000 0.687 340 R HN 0.000 nan 8.270 nan 0.000 0.535