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 1kif_1_H DATA FIRST_RESID 1 DATA SEQUENCE MRVVVIGAGV IGLSTALCIH ERYHSVLQPL DVKVYADRFT PFTTTDVAAG DATA SEQUENCE LWQPYTSEPS NPQEANWNQQ TFNYLLSHIG SPNAANMGLT PVSGYNLFRE DATA SEQUENCE AVPDPYWKDM VLGFRKLTPR ELDMFPDYRY GWFNTSLILE GRKYLQWLTE DATA SEQUENCE RLTERGVKFF LRKVESFEEV ARGGADVIIN CTGVWAGVLQ PDPLLQPGRG DATA SEQUENCE QIIKVDAPWL KNFIITHDLE RGIYNSPYII PGLQAVTLGG TFQVGNWNEI DATA SEQUENCE NNIQDHNTIW EGCCRLEPTL KDAKIVGEYT GFRPVRPQVR LEREQLRFGS DATA SEQUENCE SNTEVIHNYG HGGYGLTIHW GCALEVAKLF GKVLEERNL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.330 176.300 0.051 0.000 1.140 1 M CA 0.000 55.320 55.300 0.034 0.000 0.988 1 M CB 0.000 32.627 32.600 0.045 0.000 1.302 2 R N 0.952 121.473 120.500 0.035 0.000 2.298 2 R HA 0.696 5.036 4.340 0.000 0.000 0.310 2 R C -1.205 175.111 176.300 0.027 0.000 1.068 2 R CA -0.352 55.763 56.100 0.025 0.000 0.957 2 R CB 1.023 31.329 30.300 0.010 0.000 1.003 2 R HN 0.388 nan 8.270 nan 0.000 0.454 3 V N 3.587 123.503 119.914 0.003 0.000 2.789 3 V HA 0.470 4.591 4.120 0.000 0.000 0.311 3 V C -0.687 175.352 176.094 -0.091 0.000 1.073 3 V CA -0.816 61.474 62.300 -0.017 0.000 0.921 3 V CB 2.421 34.220 31.823 -0.041 0.000 1.009 3 V HN 0.409 nan 8.190 nan 0.000 0.426 4 V N 4.190 124.034 119.914 -0.117 0.000 2.623 4 V HA 0.499 4.619 4.120 0.000 0.000 0.304 4 V C -0.598 175.407 176.094 -0.149 0.000 1.054 4 V CA -0.579 61.589 62.300 -0.220 0.000 0.882 4 V CB 2.241 33.890 31.823 -0.291 0.000 1.002 4 V HN 0.612 nan 8.190 nan 0.000 0.424 5 V N 6.023 125.841 119.914 -0.160 0.000 2.427 5 V HA 0.527 4.647 4.120 0.000 0.000 0.286 5 V C -0.159 175.922 176.094 -0.022 0.000 1.034 5 V CA -0.441 61.818 62.300 -0.069 0.000 0.893 5 V CB 1.832 33.612 31.823 -0.072 0.000 0.982 5 V HN 0.680 nan 8.190 nan 0.000 0.452 6 I N 4.312 124.919 120.570 0.063 0.000 2.328 6 I HA 0.770 4.940 4.170 0.000 0.000 0.287 6 I C 0.539 176.732 176.117 0.127 0.000 1.012 6 I CA -0.065 61.307 61.300 0.120 0.000 1.195 6 I CB 1.366 39.462 38.000 0.159 0.000 1.350 6 I HN 0.868 nan 8.210 nan 0.000 0.464 7 G N 4.278 113.149 108.800 0.119 0.000 2.521 7 G HA2 0.289 4.249 3.960 0.000 0.000 0.589 7 G HA3 0.289 4.249 3.960 0.000 0.000 0.589 7 G C -0.681 174.306 174.900 0.144 0.000 1.501 7 G CA -0.222 44.953 45.100 0.125 0.000 0.887 7 G HN 0.802 nan 8.290 nan 0.000 0.654 8 A N 0.679 123.590 122.820 0.151 0.000 2.594 8 A HA 0.799 5.119 4.320 0.000 0.000 0.292 8 A C 1.122 178.827 177.584 0.203 0.000 1.026 8 A CA 1.140 53.329 52.037 0.253 0.000 0.983 8 A CB -0.019 19.254 19.000 0.455 0.000 1.233 8 A HN 2.096 nan 8.150 nan 0.000 0.519 9 G N -1.329 107.566 108.800 0.158 0.000 2.525 9 G HA2 0.377 4.337 3.960 0.000 0.000 0.287 9 G HA3 0.377 4.337 3.960 0.000 0.000 0.287 9 G C 1.105 176.059 174.900 0.089 0.000 1.350 9 G CA 0.390 45.569 45.100 0.132 0.000 1.039 9 G HN 0.517 nan 8.290 nan 0.000 0.513 10 V N -0.059 119.886 119.914 0.051 0.000 2.490 10 V HA -0.125 3.995 4.120 0.000 0.000 0.250 10 V C 2.521 178.635 176.094 0.033 0.000 1.061 10 V CA 1.423 63.725 62.300 0.004 0.000 1.064 10 V CB -0.548 31.251 31.823 -0.039 0.000 0.670 10 V HN 0.521 nan 8.190 nan 0.000 0.461 11 I N 0.947 121.540 120.570 0.038 0.000 2.163 11 I HA -0.067 4.103 4.170 0.000 0.000 0.240 11 I C 2.736 178.896 176.117 0.073 0.000 1.081 11 I CA 1.775 63.098 61.300 0.038 0.000 1.353 11 I CB -2.153 35.864 38.000 0.028 0.000 1.054 11 I HN 0.399 nan 8.210 nan 0.000 0.407 12 G N 1.502 110.359 108.800 0.095 0.000 2.433 12 G HA2 -0.178 3.782 3.960 0.000 0.000 0.216 12 G HA3 -0.178 3.782 3.960 0.000 0.000 0.216 12 G C 1.817 176.759 174.900 0.071 0.000 1.186 12 G CA 0.504 45.657 45.100 0.088 0.000 0.779 12 G HN 0.299 nan 8.290 nan 0.000 0.543 13 L N 1.483 122.760 121.223 0.090 0.000 2.046 13 L HA -0.113 4.227 4.340 0.000 0.000 0.208 13 L C 3.354 180.272 176.870 0.080 0.000 1.077 13 L CA 1.646 56.535 54.840 0.081 0.000 0.747 13 L CB -0.688 41.418 42.059 0.079 0.000 0.896 13 L HN 0.442 nan 8.230 nan 0.000 0.432 14 S N -1.411 114.362 115.700 0.121 0.000 2.383 14 S HA -0.165 4.305 4.470 0.000 0.000 0.227 14 S C 1.945 176.626 174.600 0.134 0.000 1.026 14 S CA 1.596 59.953 58.200 0.262 0.000 0.981 14 S CB -0.808 62.702 63.200 0.516 0.000 0.818 14 S HN 0.334 nan 8.310 nan 0.000 0.472 15 T N 2.773 117.352 114.554 0.041 0.000 2.708 15 T HA 0.076 4.426 4.350 0.000 0.000 0.266 15 T C 2.249 176.916 174.700 -0.055 0.000 1.037 15 T CA 1.396 63.463 62.100 -0.055 0.000 1.146 15 T CB -0.851 67.987 68.868 -0.049 0.000 0.865 15 T HN 0.621 nan 8.240 nan 0.000 0.435 16 A N 1.264 124.066 122.820 -0.030 0.000 1.883 16 A HA -0.053 4.267 4.320 0.000 0.000 0.217 16 A C 2.249 179.829 177.584 -0.007 0.000 1.186 16 A CA 1.432 53.438 52.037 -0.052 0.000 0.624 16 A CB -0.862 18.095 19.000 -0.071 0.000 0.822 16 A HN 0.409 nan 8.150 nan 0.000 0.444 17 L N -0.536 120.707 121.223 0.034 0.000 2.056 17 L HA -0.149 4.191 4.340 0.000 0.000 0.207 17 L C 2.582 179.531 176.870 0.131 0.000 1.078 17 L CA 2.136 57.022 54.840 0.076 0.000 0.749 17 L CB -0.894 41.252 42.059 0.144 0.000 0.901 17 L HN 0.533 nan 8.230 nan 0.000 0.433 18 C N -0.409 118.943 119.300 0.088 0.000 2.413 18 C HA -0.197 4.263 4.460 0.000 0.000 0.276 18 C C 2.735 177.719 174.990 -0.011 0.000 1.236 18 C CA 1.217 60.228 59.018 -0.012 0.000 1.735 18 C CB -0.892 26.647 27.740 -0.334 0.000 2.031 18 C HN 0.601 nan 8.230 nan 0.000 0.474 19 I N -0.465 120.093 120.570 -0.019 0.000 2.202 19 I HA -0.163 4.007 4.170 0.000 0.000 0.242 19 I C 2.736 178.927 176.117 0.123 0.000 1.091 19 I CA 1.733 63.051 61.300 0.031 0.000 1.368 19 I CB -0.871 37.017 38.000 -0.187 0.000 1.058 19 I HN 0.535 nan 8.210 nan 0.000 0.410 20 H N 1.294 120.366 119.070 0.003 0.000 2.353 20 H HA -0.220 4.336 4.556 0.000 0.000 0.300 20 H C 2.013 177.384 175.328 0.071 0.000 1.090 20 H CA 1.995 58.075 56.048 0.053 0.000 1.327 20 H CB 0.062 29.815 29.762 -0.015 0.000 1.383 20 H HN 0.400 nan 8.280 nan 0.000 0.508 21 E N 0.307 120.668 120.200 0.268 0.000 2.085 21 E HA -0.171 4.179 4.350 0.000 0.000 0.194 21 E C 2.436 179.061 176.600 0.043 0.000 0.994 21 E CA 0.990 57.510 56.400 0.200 0.000 0.801 21 E CB 0.124 29.941 29.700 0.196 0.000 0.743 21 E HN 0.473 nan 8.360 nan 0.000 0.453 22 R N -1.166 119.277 120.500 -0.094 0.000 2.093 22 R HA -0.063 4.277 4.340 0.000 0.000 0.224 22 R C 1.611 177.613 176.300 -0.496 0.000 1.101 22 R CA 1.140 57.018 56.100 -0.370 0.000 0.979 22 R CB 0.030 29.943 30.300 -0.644 0.000 0.877 22 R HN 0.292 nan 8.270 nan 0.000 0.441 23 Y N -1.437 118.894 120.300 0.050 0.000 2.458 23 Y HA 0.086 4.636 4.550 0.000 0.000 0.254 23 Y C 2.093 177.978 175.900 -0.024 0.000 1.120 23 Y CA -0.041 58.090 58.100 0.052 0.000 1.282 23 Y CB -0.247 38.320 38.460 0.178 0.000 1.109 23 Y HN 0.132 nan 8.280 nan 0.000 0.526 24 H N 0.663 119.663 119.070 -0.116 0.000 2.489 24 H HA -0.136 4.420 4.556 0.000 0.000 0.295 24 H C 1.936 177.218 175.328 -0.075 0.000 1.082 24 H CA 1.615 57.529 56.048 -0.222 0.000 1.295 24 H CB 0.311 29.632 29.762 -0.735 0.000 1.380 24 H HN 0.456 nan 8.280 nan 0.000 0.548 25 S N -0.586 115.097 115.700 -0.028 0.000 2.345 25 S HA -0.083 4.387 4.470 0.000 0.000 0.219 25 S C 2.401 176.977 174.600 -0.039 0.000 1.031 25 S CA 1.122 59.309 58.200 -0.021 0.000 0.984 25 S CB -0.866 62.344 63.200 0.016 0.000 0.874 25 S HN 0.134 nan 8.310 nan 0.000 0.451 26 V N 2.223 122.142 119.914 0.007 0.000 2.229 26 V HA 0.056 4.176 4.120 0.000 0.000 0.243 26 V C 1.356 177.453 176.094 0.005 0.000 1.042 26 V CA 1.151 63.473 62.300 0.037 0.000 1.000 26 V CB -0.799 31.100 31.823 0.126 0.000 0.637 26 V HN 0.434 nan 8.190 nan 0.000 0.446 27 L N 0.774 122.005 121.223 0.013 0.000 2.313 27 L HA 0.118 4.458 4.340 0.000 0.000 0.282 27 L C 1.373 178.166 176.870 -0.129 0.000 1.092 27 L CA 0.191 55.012 54.840 -0.033 0.000 0.831 27 L CB 0.943 43.006 42.059 0.007 0.000 1.159 27 L HN 0.336 nan 8.230 nan 0.000 0.442 28 Q N 3.158 122.892 119.800 -0.109 0.000 2.020 28 Q HA -0.001 4.339 4.340 0.000 0.000 0.198 28 Q C -1.577 174.322 176.000 -0.167 0.000 0.974 28 Q CA 0.681 56.391 55.803 -0.155 0.000 0.829 28 Q CB -0.576 28.104 28.738 -0.096 0.000 0.894 28 Q HN 0.517 nan 8.270 nan 0.000 0.433 29 P HA 0.224 nan 4.420 nan 0.000 0.292 29 P C -1.309 175.980 177.300 -0.018 0.000 1.287 29 P CA -0.038 63.044 63.100 -0.030 0.000 0.800 29 P CB 1.089 32.786 31.700 -0.005 0.000 0.945 30 L N 2.821 124.068 121.223 0.040 0.000 2.666 30 L HA 0.319 4.659 4.340 0.000 0.000 0.258 30 L C -1.323 175.648 176.870 0.169 0.000 0.991 30 L CA -0.174 54.730 54.840 0.107 0.000 0.916 30 L CB 1.097 43.228 42.059 0.119 0.000 1.199 30 L HN 0.292 nan 8.230 nan 0.000 0.439 31 D N 4.627 125.092 120.400 0.108 0.000 2.443 31 D HA 0.312 4.952 4.640 0.000 0.000 0.221 31 D C -0.952 175.379 176.300 0.052 0.000 1.097 31 D CA -0.119 53.935 54.000 0.091 0.000 0.865 31 D CB 1.367 42.210 40.800 0.071 0.000 1.034 31 D HN 0.284 nan 8.370 nan 0.000 0.511 32 V N 4.058 124.003 119.914 0.053 0.000 2.539 32 V HA 0.450 4.570 4.120 0.000 0.000 0.292 32 V C 0.354 176.408 176.094 -0.067 0.000 1.045 32 V CA -0.465 61.822 62.300 -0.022 0.000 0.945 32 V CB 1.698 33.513 31.823 -0.015 0.000 0.993 32 V HN 0.411 nan 8.190 nan 0.000 0.464 33 K N 2.546 122.868 120.400 -0.130 0.000 2.508 33 K HA 0.789 5.109 4.320 0.000 0.000 0.260 33 K C -1.873 174.580 176.600 -0.246 0.000 0.949 33 K CA -0.768 55.452 56.287 -0.112 0.000 0.834 33 K CB 2.853 35.331 32.500 -0.036 0.000 1.365 33 K HN 0.370 nan 8.250 nan 0.000 0.437 34 V N 2.717 122.512 119.914 -0.198 0.000 2.531 34 V HA 0.390 4.510 4.120 0.000 0.000 0.301 34 V C -1.439 174.819 176.094 0.274 0.000 1.034 34 V CA -0.868 61.353 62.300 -0.133 0.000 0.865 34 V CB 1.030 32.649 31.823 -0.340 0.000 0.995 34 V HN 0.569 nan 8.190 nan 0.000 0.424 35 Y N 2.553 122.957 120.300 0.173 0.000 2.387 35 Y HA 0.880 5.430 4.550 0.000 0.000 0.336 35 Y C 0.367 176.317 175.900 0.084 0.000 1.067 35 Y CA -1.477 56.737 58.100 0.190 0.000 1.114 35 Y CB 2.057 40.574 38.460 0.095 0.000 1.208 35 Y HN 0.784 nan 8.280 nan 0.000 0.458 36 A N 1.578 124.479 122.820 0.136 0.000 2.577 36 A HA 0.421 4.741 4.320 0.000 0.000 0.297 36 A C -0.329 177.020 177.584 -0.391 0.000 1.060 36 A CA -0.663 51.248 52.037 -0.210 0.000 0.697 36 A CB 0.882 19.611 19.000 -0.451 0.000 1.281 36 A HN 0.667 nan 8.150 nan 0.000 0.402 37 D N 0.539 120.733 120.400 -0.343 0.000 2.350 37 D HA 0.086 4.726 4.640 0.000 0.000 0.213 37 D C 0.321 176.394 176.300 -0.378 0.000 1.031 37 D CA 0.483 54.292 54.000 -0.319 0.000 0.861 37 D CB 0.240 40.872 40.800 -0.281 0.000 0.926 37 D HN 0.506 nan 8.370 nan 0.000 0.520 38 R N -0.391 119.819 120.500 -0.482 0.000 2.548 38 R HA 0.437 4.777 4.340 0.000 0.000 0.280 38 R C -1.367 174.712 176.300 -0.369 0.000 1.061 38 R CA -0.665 55.246 56.100 -0.314 0.000 0.915 38 R CB 1.327 31.538 30.300 -0.149 0.000 1.210 38 R HN -0.136 nan 8.270 nan 0.000 0.442 39 F N -0.146 119.894 119.950 0.149 0.000 2.557 39 F HA 0.399 4.926 4.527 0.000 0.000 0.336 39 F C 1.279 177.171 175.800 0.154 0.000 1.058 39 F CA -0.777 57.302 58.000 0.132 0.000 0.988 39 F CB 1.542 40.593 39.000 0.084 0.000 1.275 39 F HN 0.281 nan 8.300 nan 0.000 0.488 40 T N 2.751 117.472 114.554 0.277 0.000 2.932 40 T HA 0.112 4.462 4.350 0.000 0.000 0.312 40 T C -1.553 173.183 174.700 0.060 0.000 1.071 40 T CA -1.078 61.082 62.100 0.100 0.000 1.128 40 T CB 0.560 69.452 68.868 0.040 0.000 0.984 40 T HN 0.393 nan 8.240 nan 0.000 0.549 41 P HA 0.146 nan 4.420 nan 0.000 0.253 41 P C 0.494 177.540 177.300 -0.424 0.000 1.281 41 P CA 0.307 63.208 63.100 -0.332 0.000 0.792 41 P CB -0.225 31.189 31.700 -0.476 0.000 1.193 42 F N 0.430 120.414 119.950 0.058 0.000 2.811 42 F HA 0.035 4.562 4.527 0.000 0.000 0.301 42 F C 1.798 177.642 175.800 0.073 0.000 1.151 42 F CA 0.221 58.255 58.000 0.055 0.000 1.412 42 F CB -1.038 37.983 39.000 0.034 0.000 1.113 42 F HN -0.089 nan 8.300 nan 0.000 0.579 43 T N -3.460 111.205 114.554 0.185 0.000 2.788 43 T HA 0.102 4.452 4.350 0.000 0.000 0.280 43 T C 1.439 176.248 174.700 0.181 0.000 0.984 43 T CA -0.215 62.007 62.100 0.203 0.000 0.972 43 T CB 1.139 70.104 68.868 0.162 0.000 1.039 43 T HN 0.011 nan 8.240 nan 0.000 0.530 44 T N 0.736 115.424 114.554 0.223 0.000 2.904 44 T HA -0.046 4.304 4.350 0.000 0.000 0.267 44 T C 2.167 176.892 174.700 0.041 0.000 1.059 44 T CA 1.543 63.716 62.100 0.122 0.000 1.137 44 T CB -0.785 68.143 68.868 0.099 0.000 0.879 44 T HN 0.780 nan 8.240 nan 0.000 0.467 45 T N 2.317 116.907 114.554 0.061 0.000 2.737 45 T HA -0.144 4.206 4.350 0.000 0.000 0.269 45 T C 1.593 176.282 174.700 -0.017 0.000 1.040 45 T CA 1.210 63.323 62.100 0.021 0.000 1.142 45 T CB -0.427 68.467 68.868 0.044 0.000 0.861 45 T HN 0.417 nan 8.240 nan 0.000 0.456 46 D N 0.563 120.948 120.400 -0.025 0.000 2.309 46 D HA -0.033 4.607 4.640 0.000 0.000 0.212 46 D C 1.860 178.063 176.300 -0.161 0.000 0.968 46 D CA 0.597 54.541 54.000 -0.092 0.000 0.882 46 D CB 0.027 40.759 40.800 -0.114 0.000 0.918 46 D HN 0.272 nan 8.370 nan 0.000 0.503 47 V N 1.010 120.848 119.914 -0.126 0.000 3.354 47 V HA 0.079 4.199 4.120 0.000 0.000 0.258 47 V C 1.155 177.178 176.094 -0.118 0.000 1.159 47 V CA 0.125 62.333 62.300 -0.154 0.000 1.125 47 V CB -0.219 31.549 31.823 -0.091 0.000 0.774 47 V HN 0.093 nan 8.190 nan 0.000 0.464 48 A N 0.409 123.170 122.820 -0.098 0.000 2.561 48 A HA 0.372 4.692 4.320 0.000 0.000 0.234 48 A C 1.755 179.275 177.584 -0.106 0.000 1.055 48 A CA 0.630 52.608 52.037 -0.099 0.000 0.756 48 A CB 0.177 19.123 19.000 -0.089 0.000 0.986 48 A HN 0.576 nan 8.150 nan 0.000 0.505 49 A N 1.879 124.627 122.820 -0.119 0.000 2.131 49 A HA 0.295 4.615 4.320 0.000 0.000 0.220 49 A C 2.131 179.633 177.584 -0.136 0.000 1.158 49 A CA 1.811 53.777 52.037 -0.118 0.000 0.665 49 A CB -0.934 17.929 19.000 -0.229 0.000 0.795 49 A HN 2.764 nan 8.150 nan 0.000 0.460 50 G N -2.600 106.114 108.800 -0.142 0.000 2.176 50 G HA2 -0.193 3.767 3.960 0.000 0.000 0.253 50 G HA3 -0.193 3.767 3.960 0.000 0.000 0.253 50 G C 0.117 174.936 174.900 -0.135 0.000 0.979 50 G CA 0.354 45.379 45.100 -0.125 0.000 0.641 50 G HN 0.915 nan 8.290 nan 0.000 0.530 51 L N 0.027 121.134 121.223 -0.193 0.000 2.395 51 L HA 0.730 5.070 4.340 0.000 0.000 0.269 51 L C 0.195 176.989 176.870 -0.127 0.000 1.133 51 L CA -1.284 53.433 54.840 -0.206 0.000 0.812 51 L CB 0.680 42.508 42.059 -0.384 0.000 1.125 51 L HN 0.223 nan 8.230 nan 0.000 0.452 52 W N 6.442 127.612 121.300 -0.218 0.000 2.342 52 W HA 0.524 5.184 4.660 0.000 0.000 0.310 52 W C -0.673 175.690 176.519 -0.260 0.000 1.128 52 W CA -0.165 57.094 57.345 -0.143 0.000 1.322 52 W CB 0.240 29.694 29.460 -0.010 0.000 1.251 52 W HN 0.619 nan 8.180 nan 0.000 0.439 53 Q N 7.456 126.870 119.800 -0.644 0.000 2.507 53 Q HA 0.254 4.594 4.340 0.000 0.000 0.242 53 Q C -2.728 172.783 176.000 -0.815 0.000 0.911 53 Q CA -1.383 53.939 55.803 -0.801 0.000 1.019 53 Q CB 2.046 30.504 28.738 -0.467 0.000 1.523 53 Q HN 0.177 nan 8.270 nan 0.000 0.459 54 P HA 0.199 nan 4.420 nan 0.000 0.289 54 P C -1.052 176.164 177.300 -0.141 0.000 1.299 54 P CA -0.278 62.388 63.100 -0.724 0.000 0.766 54 P CB 0.387 31.578 31.700 -0.848 0.000 1.226 55 Y N -0.917 119.418 120.300 0.059 0.000 2.296 55 Y HA 0.070 4.620 4.550 0.000 0.000 0.343 55 Y C 2.297 178.488 175.900 0.485 0.000 1.292 55 Y CA -0.149 58.097 58.100 0.244 0.000 1.490 55 Y CB -1.021 37.545 38.460 0.177 0.000 1.359 55 Y HN 0.382 nan 8.280 nan 0.000 0.599 56 T N -3.050 111.863 114.554 0.598 0.000 2.904 56 T HA -0.014 4.336 4.350 0.000 0.000 0.267 56 T C 0.638 175.563 174.700 0.376 0.000 1.059 56 T CA 0.593 63.013 62.100 0.534 0.000 1.137 56 T CB -0.628 68.497 68.868 0.427 0.000 0.879 56 T HN 0.491 nan 8.240 nan 0.000 0.467 57 S N 0.826 116.721 115.700 0.326 0.000 2.584 57 S HA 0.362 4.832 4.470 0.000 0.000 0.273 57 S C -0.231 174.517 174.600 0.245 0.000 1.311 57 S CA -0.971 57.361 58.200 0.219 0.000 1.034 57 S CB 1.316 64.593 63.200 0.129 0.000 0.939 57 S HN 0.535 nan 8.310 nan 0.000 0.513 58 E N 2.181 122.434 120.200 0.089 0.000 2.392 58 E HA 0.224 4.574 4.350 0.000 0.000 0.264 58 E C -1.972 174.537 176.600 -0.152 0.000 1.024 58 E CA -1.683 54.639 56.400 -0.130 0.000 0.903 58 E CB 0.269 29.886 29.700 -0.140 0.000 0.963 58 E HN 0.503 nan 8.360 nan 0.000 0.432 59 P HA 0.034 nan 4.420 nan 0.000 0.272 59 P C -0.320 176.891 177.300 -0.148 0.000 1.223 59 P CA -0.144 62.821 63.100 -0.225 0.000 0.784 59 P CB 1.352 32.835 31.700 -0.361 0.000 0.923 60 S N 0.289 115.945 115.700 -0.073 0.000 2.317 60 S HA -0.061 4.409 4.470 0.000 0.000 0.212 60 S C 1.003 175.547 174.600 -0.094 0.000 1.030 60 S CA 0.609 58.774 58.200 -0.058 0.000 0.970 60 S CB -0.696 62.497 63.200 -0.011 0.000 0.928 60 S HN 0.659 nan 8.310 nan 0.000 0.451 61 N N 2.314 120.959 118.700 -0.091 0.000 2.513 61 N HA 0.127 4.867 4.740 0.000 0.000 0.268 61 N C -2.443 172.938 175.510 -0.215 0.000 1.180 61 N CA -1.627 51.340 53.050 -0.137 0.000 0.948 61 N CB 1.131 39.544 38.487 -0.123 0.000 1.083 61 N HN -0.095 nan 8.380 nan 0.000 0.455 62 P HA 0.073 nan 4.420 nan 0.000 0.230 62 P C 0.668 177.764 177.300 -0.339 0.000 1.168 62 P CA 0.848 63.795 63.100 -0.254 0.000 0.793 62 P CB 0.334 31.920 31.700 -0.189 0.000 0.851 63 Q N -0.164 119.354 119.800 -0.471 0.000 2.291 63 Q HA -0.163 4.177 4.340 0.000 0.000 0.206 63 Q C 1.737 177.092 176.000 -1.076 0.000 0.976 63 Q CA 1.029 56.353 55.803 -0.798 0.000 0.875 63 Q CB -0.368 27.748 28.738 -1.036 0.000 0.927 63 Q HN 0.455 nan 8.270 nan 0.000 0.450 64 E N 0.689 120.470 120.200 -0.698 0.000 2.110 64 E HA -0.204 4.146 4.350 0.000 0.000 0.193 64 E C 1.994 178.531 176.600 -0.105 0.000 0.988 64 E CA 0.964 57.186 56.400 -0.298 0.000 0.804 64 E CB -0.134 29.506 29.700 -0.101 0.000 0.745 64 E HN 0.371 nan 8.360 nan 0.000 0.458 65 A N 1.657 124.391 122.820 -0.144 0.000 1.902 65 A HA -0.247 4.073 4.320 0.000 0.000 0.217 65 A C 1.988 179.639 177.584 0.111 0.000 1.181 65 A CA 1.761 53.852 52.037 0.091 0.000 0.623 65 A CB -0.560 18.442 19.000 0.004 0.000 0.818 65 A HN 0.138 nan 8.150 nan 0.000 0.443 66 N N -0.913 117.747 118.700 -0.068 0.000 2.084 66 N HA -0.162 4.578 4.740 0.000 0.000 0.190 66 N C 1.489 177.120 175.510 0.202 0.000 1.030 66 N CA 1.651 54.708 53.050 0.012 0.000 0.849 66 N CB -0.341 38.083 38.487 -0.105 0.000 1.012 66 N HN 0.614 nan 8.380 nan 0.000 0.423 67 W N 1.341 122.721 121.300 0.133 0.000 2.342 67 W HA -0.015 4.645 4.660 0.000 0.000 0.297 67 W C 1.915 178.562 176.519 0.214 0.000 1.213 67 W CA 0.536 57.969 57.345 0.146 0.000 1.251 67 W CB -1.306 28.231 29.460 0.128 0.000 1.136 67 W HN 0.181 nan 8.180 nan 0.000 0.526 68 N N 0.047 119.020 118.700 0.455 0.000 2.106 68 N HA -0.182 4.558 4.740 0.000 0.000 0.188 68 N C 1.740 177.618 175.510 0.613 0.000 1.029 68 N CA 1.564 54.893 53.050 0.466 0.000 0.848 68 N CB -0.925 37.740 38.487 0.296 0.000 1.007 68 N HN 0.329 nan 8.380 nan 0.000 0.423 69 Q N 0.848 120.915 119.800 0.446 0.000 2.084 69 Q HA -0.133 4.207 4.340 0.000 0.000 0.202 69 Q C 1.766 177.976 176.000 0.350 0.000 0.978 69 Q CA 1.360 57.376 55.803 0.355 0.000 0.844 69 Q CB 0.050 28.930 28.738 0.236 0.000 0.898 69 Q HN 0.454 nan 8.270 nan 0.000 0.426 70 Q N -0.817 119.196 119.800 0.355 0.000 2.170 70 Q HA -0.134 4.206 4.340 0.000 0.000 0.203 70 Q C 1.989 178.241 176.000 0.420 0.000 0.976 70 Q CA 1.703 57.720 55.803 0.357 0.000 0.858 70 Q CB 0.019 28.967 28.738 0.350 0.000 0.907 70 Q HN 0.374 nan 8.270 nan 0.000 0.433 71 T N 0.728 115.554 114.554 0.454 0.000 2.737 71 T HA -0.134 4.216 4.350 0.000 0.000 0.265 71 T C 1.344 176.256 174.700 0.352 0.000 1.038 71 T CA 0.954 63.319 62.100 0.442 0.000 1.144 71 T CB -0.348 68.798 68.868 0.463 0.000 0.866 71 T HN 0.246 nan 8.240 nan 0.000 0.434 72 F N 2.792 122.813 119.950 0.119 0.000 2.134 72 F HA -0.133 4.394 4.527 0.000 0.000 0.299 72 F C 2.098 177.783 175.800 -0.193 0.000 1.097 72 F CA 1.111 58.894 58.000 -0.360 0.000 1.264 72 F CB -0.257 38.277 39.000 -0.777 0.000 1.001 72 F HN 0.067 nan 8.300 nan 0.000 0.479 73 N N -0.644 118.154 118.700 0.162 0.000 2.188 73 N HA -0.231 4.509 4.740 0.000 0.000 0.184 73 N C 1.737 177.241 175.510 -0.010 0.000 1.018 73 N CA 1.440 54.533 53.050 0.071 0.000 0.858 73 N CB -1.005 37.568 38.487 0.143 0.000 0.989 73 N HN 0.484 nan 8.380 nan 0.000 0.426 74 Y N 1.792 122.053 120.300 -0.064 0.000 2.181 74 Y HA -0.064 4.486 4.550 0.000 0.000 0.288 74 Y C 2.082 177.879 175.900 -0.171 0.000 1.146 74 Y CA 1.285 59.291 58.100 -0.156 0.000 1.164 74 Y CB -0.420 37.857 38.460 -0.306 0.000 0.982 74 Y HN -0.057 nan 8.280 nan 0.000 0.515 75 L N -0.433 120.598 121.223 -0.321 0.000 2.005 75 L HA -0.235 4.105 4.340 0.000 0.000 0.207 75 L C 2.568 179.174 176.870 -0.442 0.000 1.072 75 L CA 1.310 55.881 54.840 -0.449 0.000 0.744 75 L CB -0.806 40.998 42.059 -0.425 0.000 0.895 75 L HN 0.277 nan 8.230 nan 0.000 0.433 76 L N 0.121 121.021 121.223 -0.538 0.000 2.129 76 L HA -0.234 4.106 4.340 0.000 0.000 0.212 76 L C 2.872 179.550 176.870 -0.320 0.000 1.087 76 L CA 1.603 56.178 54.840 -0.443 0.000 0.757 76 L CB -0.505 41.328 42.059 -0.377 0.000 0.896 76 L HN 0.466 nan 8.230 nan 0.000 0.434 77 S N -1.657 113.837 115.700 -0.344 0.000 2.440 77 S HA -0.238 4.232 4.470 0.000 0.000 0.238 77 S C 1.506 175.808 174.600 -0.496 0.000 1.010 77 S CA 1.291 59.259 58.200 -0.386 0.000 0.972 77 S CB -0.582 62.362 63.200 -0.427 0.000 0.774 77 S HN 0.559 nan 8.310 nan 0.000 0.501 78 H N 0.272 119.115 119.070 -0.378 0.000 2.544 78 H HA 0.378 4.934 4.556 0.000 0.000 0.269 78 H C 0.177 175.343 175.328 -0.271 0.000 0.970 78 H CA -0.030 55.813 56.048 -0.340 0.000 1.219 78 H CB 0.055 29.549 29.762 -0.447 0.000 1.421 78 H HN 0.322 nan 8.280 nan 0.000 0.555 79 I N 1.443 121.911 120.570 -0.170 0.000 2.581 79 I HA 0.073 4.243 4.170 0.000 0.000 0.285 79 I C 1.380 177.423 176.117 -0.124 0.000 1.129 79 I CA 1.056 62.263 61.300 -0.154 0.000 1.397 79 I CB 0.044 37.941 38.000 -0.171 0.000 1.399 79 I HN 0.623 nan 8.210 nan 0.000 0.537 80 G N 4.726 113.467 108.800 -0.098 0.000 2.624 80 G HA2 -0.177 3.783 3.960 0.000 0.000 0.190 80 G HA3 -0.177 3.783 3.960 0.000 0.000 0.190 80 G C 0.275 175.135 174.900 -0.066 0.000 1.008 80 G CA 0.097 45.150 45.100 -0.079 0.000 0.731 80 G HN 0.708 nan 8.290 nan 0.000 0.478 81 S N 0.885 116.544 115.700 -0.068 0.000 2.632 81 S HA 0.664 5.134 4.470 0.000 0.000 0.267 81 S C -0.960 173.615 174.600 -0.043 0.000 1.276 81 S CA -0.395 57.778 58.200 -0.044 0.000 0.998 81 S CB 2.215 65.403 63.200 -0.021 0.000 0.953 81 S HN 0.005 nan 8.310 nan 0.000 0.547 82 P HA 0.089 nan 4.420 nan 0.000 0.229 82 P C 0.442 177.726 177.300 -0.027 0.000 1.160 82 P CA 0.673 63.760 63.100 -0.022 0.000 0.777 82 P CB -0.079 31.618 31.700 -0.005 0.000 0.814 83 N N -0.389 118.295 118.700 -0.028 0.000 2.373 83 N HA 0.060 4.800 4.740 0.000 0.000 0.181 83 N C 1.632 177.051 175.510 -0.152 0.000 1.082 83 N CA 0.583 53.605 53.050 -0.047 0.000 0.885 83 N CB -0.290 38.215 38.487 0.030 0.000 0.977 83 N HN 0.010 nan 8.380 nan 0.000 0.462 84 A N 1.451 124.174 122.820 -0.162 0.000 1.903 84 A HA -0.188 4.132 4.320 0.000 0.000 0.219 84 A C 2.318 179.763 177.584 -0.231 0.000 1.191 84 A CA 2.218 54.116 52.037 -0.232 0.000 0.638 84 A CB -0.743 18.152 19.000 -0.175 0.000 0.823 84 A HN 0.312 nan 8.150 nan 0.000 0.451 85 A N -0.591 122.138 122.820 -0.153 0.000 2.014 85 A HA -0.098 4.222 4.320 0.000 0.000 0.218 85 A C 1.797 179.306 177.584 -0.124 0.000 1.163 85 A CA 1.395 53.354 52.037 -0.129 0.000 0.652 85 A CB -0.474 18.475 19.000 -0.084 0.000 0.808 85 A HN 0.561 nan 8.150 nan 0.000 0.449 86 N N -0.162 118.469 118.700 -0.116 0.000 2.396 86 N HA -0.027 4.713 4.740 0.000 0.000 0.180 86 N C 1.390 176.818 175.510 -0.136 0.000 1.028 86 N CA 1.139 54.151 53.050 -0.063 0.000 0.893 86 N CB -0.303 38.198 38.487 0.022 0.000 0.967 86 N HN 0.559 nan 8.380 nan 0.000 0.440 87 M N -1.029 118.336 119.600 -0.392 0.000 2.556 87 M HA 0.175 4.655 4.480 0.000 0.000 0.245 87 M C 0.880 177.004 176.300 -0.293 0.000 1.128 87 M CA 0.360 55.273 55.300 -0.645 0.000 1.069 87 M CB 0.460 32.418 32.600 -1.069 0.000 1.469 87 M HN 0.177 nan 8.290 nan 0.000 0.494 88 G N 1.370 110.037 108.800 -0.221 0.000 2.159 88 G HA2 -0.184 3.776 3.960 0.000 0.000 0.227 88 G HA3 -0.184 3.776 3.960 0.000 0.000 0.227 88 G C -0.108 174.657 174.900 -0.226 0.000 0.986 88 G CA -0.472 44.526 45.100 -0.169 0.000 0.651 88 G HN 0.360 nan 8.290 nan 0.000 0.523 89 L N 1.303 122.359 121.223 -0.279 0.000 2.343 89 L HA 0.825 5.165 4.340 0.000 0.000 0.275 89 L C 0.621 177.376 176.870 -0.192 0.000 1.056 89 L CA 0.132 54.812 54.840 -0.266 0.000 0.804 89 L CB 1.998 43.855 42.059 -0.336 0.000 1.203 89 L HN 0.503 nan 8.230 nan 0.000 0.440 90 T N 0.182 114.637 114.554 -0.165 0.000 3.128 90 T HA 0.331 4.681 4.350 0.000 0.000 0.363 90 T C -3.009 171.632 174.700 -0.098 0.000 1.610 90 T CA -1.326 60.703 62.100 -0.118 0.000 1.126 90 T CB 1.604 70.424 68.868 -0.080 0.000 1.416 90 T HN 0.119 nan 8.240 nan 0.000 0.480 91 P HA 0.608 nan 4.420 nan 0.000 0.274 91 P C -0.886 176.418 177.300 0.006 0.000 1.231 91 P CA -0.516 62.558 63.100 -0.043 0.000 0.790 91 P CB 0.779 32.457 31.700 -0.037 0.000 0.951 92 V N -0.130 119.820 119.914 0.060 0.000 3.048 92 V HA 0.476 4.596 4.120 0.000 0.000 0.303 92 V C -0.447 175.718 176.094 0.118 0.000 1.214 92 V CA -0.677 61.684 62.300 0.101 0.000 0.984 92 V CB 2.044 33.993 31.823 0.209 0.000 1.054 92 V HN 0.387 nan 8.190 nan 0.000 0.430 93 S N 0.637 116.306 115.700 -0.051 0.000 2.621 93 S HA 1.010 5.480 4.470 0.000 0.000 0.302 93 S C 0.208 174.212 174.600 -0.993 0.000 1.093 93 S CA 0.006 57.982 58.200 -0.374 0.000 1.017 93 S CB 1.937 65.005 63.200 -0.220 0.000 1.077 93 S HN 1.583 nan 8.310 nan 0.000 0.517 94 G N 0.404 108.099 108.800 -1.842 0.000 2.441 94 G HA2 0.514 4.474 3.960 0.000 0.000 0.294 94 G HA3 0.514 4.474 3.960 0.000 0.000 0.294 94 G C -2.448 171.358 174.900 -1.824 0.000 1.393 94 G CA -0.717 43.001 45.100 -2.304 0.000 0.796 94 G HN 0.487 nan 8.290 nan 0.000 0.494 95 Y N 0.182 120.038 120.300 -0.740 0.000 2.420 95 Y HA 0.578 5.128 4.550 0.000 0.000 0.334 95 Y C 0.439 176.303 175.900 -0.060 0.000 1.094 95 Y CA -1.048 56.897 58.100 -0.260 0.000 1.126 95 Y CB 1.984 40.256 38.460 -0.314 0.000 1.217 95 Y HN 0.249 nan 8.280 nan 0.000 0.462 96 N N 3.519 122.319 118.700 0.167 0.000 2.479 96 N HA 0.415 5.155 4.740 0.000 0.000 0.261 96 N C -1.462 173.866 175.510 -0.303 0.000 0.979 96 N CA -0.312 52.767 53.050 0.047 0.000 0.930 96 N CB 1.338 40.002 38.487 0.295 0.000 1.172 96 N HN 0.541 nan 8.380 nan 0.000 0.499 97 L N 2.613 123.529 121.223 -0.513 0.000 2.334 97 L HA 0.643 4.983 4.340 0.000 0.000 0.275 97 L C -0.676 175.857 176.870 -0.562 0.000 1.036 97 L CA -0.642 53.877 54.840 -0.534 0.000 0.807 97 L CB 0.812 42.330 42.059 -0.902 0.000 1.231 97 L HN 0.295 nan 8.230 nan 0.000 0.438 98 F N -0.219 119.794 119.950 0.104 0.000 2.643 98 F HA 0.459 4.986 4.527 0.000 0.000 0.314 98 F C 0.826 176.815 175.800 0.314 0.000 1.096 98 F CA -0.863 57.271 58.000 0.224 0.000 0.953 98 F CB 1.786 40.839 39.000 0.088 0.000 1.345 98 F HN 0.240 nan 8.300 nan 0.000 0.468 99 R N 0.146 120.901 120.500 0.426 0.000 2.313 99 R HA 0.110 4.450 4.340 0.000 0.000 0.199 99 R C -0.516 175.873 176.300 0.149 0.000 0.958 99 R CA 0.463 56.682 56.100 0.199 0.000 1.047 99 R CB 0.102 30.444 30.300 0.070 0.000 0.955 99 R HN 0.780 nan 8.270 nan 0.000 0.481 100 E N -1.686 118.614 120.200 0.166 0.000 2.409 100 E HA 0.430 4.780 4.350 0.000 0.000 0.280 100 E C -1.578 174.909 176.600 -0.188 0.000 1.079 100 E CA -1.024 55.385 56.400 0.015 0.000 0.840 100 E CB 0.642 30.329 29.700 -0.021 0.000 1.309 100 E HN -0.061 nan 8.360 nan 0.000 0.447 101 A N 0.766 123.346 122.820 -0.400 0.000 2.520 101 A HA 0.483 4.803 4.320 0.000 0.000 0.235 101 A C -0.208 176.935 177.584 -0.735 0.000 1.065 101 A CA 0.020 51.456 52.037 -1.002 0.000 0.764 101 A CB 0.408 18.989 19.000 -0.699 0.000 1.002 101 A HN 0.408 nan 8.150 nan 0.000 0.502 102 V N 3.224 122.598 119.914 -0.901 0.000 3.048 102 V HA 0.453 4.573 4.120 0.000 0.000 0.303 102 V C -2.401 173.601 176.094 -0.154 0.000 1.214 102 V CA -1.090 60.937 62.300 -0.456 0.000 0.984 102 V CB 2.366 33.759 31.823 -0.716 0.000 1.054 102 V HN 0.938 nan 8.190 nan 0.000 0.430 103 P HA 0.254 nan 4.420 nan 0.000 0.272 103 P C -0.976 176.362 177.300 0.063 0.000 1.223 103 P CA -0.294 62.809 63.100 0.005 0.000 0.784 103 P CB 0.457 32.132 31.700 -0.041 0.000 0.923 104 D N 2.560 122.925 120.400 -0.058 0.000 2.443 104 D HA 0.127 4.767 4.640 0.000 0.000 0.239 104 D C -1.896 174.074 176.300 -0.549 0.000 1.136 104 D CA -0.589 53.177 54.000 -0.391 0.000 0.879 104 D CB -0.708 39.834 40.800 -0.429 0.000 1.195 104 D HN 0.278 nan 8.370 nan 0.000 0.443 105 P HA 0.008 nan 4.420 nan 0.000 0.272 105 P C 0.473 177.230 177.300 -0.905 0.000 1.223 105 P CA -0.288 62.176 63.100 -1.059 0.000 0.784 105 P CB 0.155 30.519 31.700 -2.227 0.000 0.923 106 Y N 0.451 120.417 120.300 -0.557 0.000 2.483 106 Y HA -0.058 4.492 4.550 0.000 0.000 0.291 106 Y C 1.409 177.155 175.900 -0.256 0.000 1.143 106 Y CA 0.336 58.249 58.100 -0.312 0.000 1.289 106 Y CB -1.087 37.307 38.460 -0.110 0.000 0.983 106 Y HN 0.446 nan 8.280 nan 0.000 0.556 107 W N 2.986 123.864 121.300 -0.704 0.000 3.290 107 W HA 0.225 4.885 4.660 0.000 0.000 0.287 107 W C 1.244 177.493 176.519 -0.451 0.000 1.288 107 W CA 0.163 57.182 57.345 -0.542 0.000 1.725 107 W CB -0.464 28.660 29.460 -0.559 0.000 1.103 107 W HN 0.237 nan 8.180 nan 0.000 0.670 108 K N 1.233 121.154 120.400 -0.799 0.000 2.144 108 K HA -0.255 4.065 4.320 0.000 0.000 0.209 108 K C 0.960 177.324 176.600 -0.393 0.000 1.047 108 K CA 2.293 57.979 56.287 -1.001 0.000 0.927 108 K CB -0.606 31.006 32.500 -1.480 0.000 0.716 108 K HN -0.071 nan 8.250 nan 0.000 0.454 109 D N 0.096 120.337 120.400 -0.266 0.000 2.349 109 D HA 0.063 4.703 4.640 0.000 0.000 0.215 109 D C 1.703 177.927 176.300 -0.127 0.000 1.016 109 D CA 0.701 54.616 54.000 -0.142 0.000 0.870 109 D CB 0.121 40.856 40.800 -0.108 0.000 0.917 109 D HN 0.405 nan 8.370 nan 0.000 0.524 110 M N 0.385 119.897 119.600 -0.147 0.000 2.325 110 M HA 0.005 4.485 4.480 0.000 0.000 0.265 110 M C 1.321 177.190 176.300 -0.718 0.000 1.094 110 M CA 0.418 55.526 55.300 -0.319 0.000 1.161 110 M CB 0.068 32.545 32.600 -0.205 0.000 1.358 110 M HN -0.182 nan 8.290 nan 0.000 0.446 111 V N 0.213 119.832 119.914 -0.491 0.000 3.385 111 V HA 0.307 4.427 4.120 0.000 0.000 0.301 111 V C 0.017 176.024 176.094 -0.145 0.000 1.082 111 V CA -1.014 60.997 62.300 -0.482 0.000 1.085 111 V CB 0.384 32.198 31.823 -0.014 0.000 1.152 111 V HN 0.193 nan 8.190 nan 0.000 0.465 112 L N 1.640 122.875 121.223 0.020 0.000 2.307 112 L HA 0.657 4.997 4.340 0.000 0.000 0.282 112 L C 1.326 178.279 176.870 0.139 0.000 1.051 112 L CA 0.053 54.948 54.840 0.092 0.000 0.804 112 L CB 1.020 43.156 42.059 0.128 0.000 1.197 112 L HN 1.184 nan 8.230 nan 0.000 0.431 113 G N 2.354 111.235 108.800 0.135 0.000 2.225 113 G HA2 -0.348 3.612 3.960 0.000 0.000 0.267 113 G HA3 -0.348 3.612 3.960 0.000 0.000 0.267 113 G C 0.027 175.052 174.900 0.210 0.000 1.024 113 G CA -0.008 45.190 45.100 0.164 0.000 0.784 113 G HN 0.507 nan 8.290 nan 0.000 0.507 114 F N 1.479 121.471 119.950 0.071 0.000 2.602 114 F HA 0.496 5.023 4.527 0.000 0.000 0.367 114 F C 1.009 176.842 175.800 0.055 0.000 1.126 114 F CA 0.734 58.768 58.000 0.057 0.000 1.321 114 F CB 0.501 39.464 39.000 -0.062 0.000 1.094 114 F HN 0.692 nan 8.300 nan 0.000 0.594 115 R N 3.628 123.707 120.500 -0.702 0.000 2.753 115 R HA 0.383 4.723 4.340 0.000 0.000 0.272 115 R C -1.992 174.070 176.300 -0.397 0.000 1.034 115 R CA -1.306 54.588 56.100 -0.343 0.000 0.869 115 R CB 0.885 31.134 30.300 -0.085 0.000 1.264 115 R HN 0.519 nan 8.270 nan 0.000 0.481 116 K N 1.797 122.106 120.400 -0.151 0.000 2.218 116 K HA 0.331 4.651 4.320 0.000 0.000 0.276 116 K C -0.057 176.525 176.600 -0.030 0.000 1.022 116 K CA -0.620 55.630 56.287 -0.061 0.000 0.946 116 K CB 0.911 33.399 32.500 -0.020 0.000 1.000 116 K HN 0.316 nan 8.250 nan 0.000 0.468 117 L N 2.057 123.277 121.223 -0.004 0.000 2.467 117 L HA 0.058 4.398 4.340 0.000 0.000 0.270 117 L C 1.125 178.014 176.870 0.030 0.000 1.205 117 L CA -0.053 54.823 54.840 0.060 0.000 0.828 117 L CB 0.242 42.384 42.059 0.138 0.000 1.101 117 L HN 0.804 nan 8.230 nan 0.000 0.479 118 T N -1.553 113.025 114.554 0.041 0.000 2.897 118 T HA 0.333 4.683 4.350 0.000 0.000 0.278 118 T C -2.021 172.709 174.700 0.050 0.000 0.981 118 T CA -1.850 60.270 62.100 0.032 0.000 0.973 118 T CB 1.604 70.479 68.868 0.012 0.000 1.092 118 T HN 0.310 nan 8.240 nan 0.000 0.543 119 P HA 0.020 nan 4.420 nan 0.000 0.217 119 P C 1.439 178.758 177.300 0.030 0.000 1.150 119 P CA 0.893 64.020 63.100 0.046 0.000 0.832 119 P CB 0.047 31.769 31.700 0.037 0.000 0.787 120 R N -0.108 120.400 120.500 0.013 0.000 2.115 120 R HA -0.090 4.251 4.340 0.000 0.000 0.230 120 R C 2.135 178.426 176.300 -0.016 0.000 1.111 120 R CA 1.090 57.185 56.100 -0.008 0.000 0.976 120 R CB -0.632 29.658 30.300 -0.016 0.000 0.870 120 R HN 0.359 nan 8.270 nan 0.000 0.445 121 E N 1.035 121.247 120.200 0.021 0.000 2.047 121 E HA -0.135 4.215 4.350 0.000 0.000 0.191 121 E C 1.992 178.635 176.600 0.071 0.000 0.987 121 E CA 0.967 57.397 56.400 0.049 0.000 0.799 121 E CB -0.104 29.681 29.700 0.142 0.000 0.752 121 E HN 0.264 nan 8.360 nan 0.000 0.449 122 L N 1.433 122.736 121.223 0.133 0.000 2.187 122 L HA -0.193 4.147 4.340 0.000 0.000 0.213 122 L C 1.583 178.515 176.870 0.102 0.000 1.100 122 L CA 0.670 55.633 54.840 0.205 0.000 0.765 122 L CB -0.364 41.800 42.059 0.173 0.000 0.904 122 L HN 0.067 nan 8.230 nan 0.000 0.437 123 D N -0.180 120.223 120.400 0.004 0.000 2.350 123 D HA -0.136 4.504 4.640 0.000 0.000 0.216 123 D C 2.078 178.286 176.300 -0.154 0.000 0.968 123 D CA 1.063 55.038 54.000 -0.043 0.000 0.894 123 D CB -0.015 40.758 40.800 -0.044 0.000 0.909 123 D HN 0.413 nan 8.370 nan 0.000 0.520 124 M N -0.813 118.579 119.600 -0.346 0.000 2.595 124 M HA 0.044 4.525 4.480 0.000 0.000 0.248 124 M C -0.294 175.500 176.300 -0.843 0.000 1.119 124 M CA 0.576 55.472 55.300 -0.673 0.000 1.079 124 M CB 0.308 32.276 32.600 -1.054 0.000 1.472 124 M HN -0.163 nan 8.290 nan 0.000 0.501 125 F N -1.097 118.836 119.950 -0.027 0.000 2.931 125 F HA 0.346 4.873 4.527 0.000 0.000 0.375 125 F C -2.085 173.783 175.800 0.114 0.000 1.243 125 F CA -2.336 55.688 58.000 0.041 0.000 1.206 125 F CB 0.145 39.158 39.000 0.022 0.000 1.643 125 F HN -0.169 nan 8.300 nan 0.000 0.593 126 P HA -0.158 nan 4.420 nan 0.000 0.217 126 P C 0.972 178.316 177.300 0.073 0.000 1.148 126 P CA 1.503 64.667 63.100 0.107 0.000 0.828 126 P CB 0.390 32.119 31.700 0.047 0.000 0.783 127 D N -2.392 118.038 120.400 0.050 0.000 2.317 127 D HA -0.054 4.586 4.640 0.000 0.000 0.211 127 D C 0.513 176.549 176.300 -0.441 0.000 0.966 127 D CA 0.740 54.597 54.000 -0.238 0.000 0.876 127 D CB -0.312 40.246 40.800 -0.403 0.000 0.927 127 D HN 0.255 nan 8.370 nan 0.000 0.519 128 Y N 0.122 120.474 120.300 0.087 0.000 2.316 128 Y HA 0.337 4.887 4.550 0.000 0.000 0.324 128 Y C 1.664 177.633 175.900 0.114 0.000 1.267 128 Y CA -0.333 57.821 58.100 0.089 0.000 1.311 128 Y CB 0.892 39.379 38.460 0.045 0.000 1.267 128 Y HN -0.326 nan 8.280 nan 0.000 0.516 129 R N 0.283 120.944 120.500 0.270 0.000 2.541 129 R HA 0.203 4.543 4.340 0.000 0.000 0.332 129 R C -1.399 175.093 176.300 0.320 0.000 0.951 129 R CA -0.241 55.994 56.100 0.226 0.000 1.136 129 R CB 0.791 31.187 30.300 0.160 0.000 1.449 129 R HN 0.684 nan 8.270 nan 0.000 0.531 130 Y N -0.620 119.791 120.300 0.185 0.000 2.620 130 Y HA 0.527 5.077 4.550 0.000 0.000 0.331 130 Y C -1.102 174.910 175.900 0.187 0.000 1.173 130 Y CA -0.580 57.609 58.100 0.147 0.000 1.076 130 Y CB 1.848 40.356 38.460 0.081 0.000 1.336 130 Y HN 0.044 nan 8.280 nan 0.000 0.459 131 G N 1.295 109.811 108.800 -0.473 0.000 2.430 131 G HA2 0.474 4.434 3.960 0.000 0.000 0.300 131 G HA3 0.474 4.434 3.960 0.000 0.000 0.300 131 G C -2.447 172.313 174.900 -0.234 0.000 1.330 131 G CA -0.792 44.162 45.100 -0.244 0.000 0.813 131 G HN 0.530 nan 8.290 nan 0.000 0.487 132 W N -1.379 119.943 121.300 0.037 0.000 3.040 132 W HA 0.827 5.487 4.660 0.000 0.000 0.344 132 W C -1.379 175.126 176.519 -0.023 0.000 1.201 132 W CA -1.580 55.680 57.345 -0.142 0.000 1.119 132 W CB 1.618 30.997 29.460 -0.135 0.000 1.478 132 W HN 0.536 nan 8.180 nan 0.000 0.586 133 F N 2.097 121.999 119.950 -0.080 0.000 2.608 133 F HA 0.538 5.065 4.527 0.000 0.000 0.309 133 F C -1.048 174.657 175.800 -0.159 0.000 1.103 133 F CA -0.666 57.228 58.000 -0.177 0.000 0.954 133 F CB 1.429 40.297 39.000 -0.221 0.000 1.267 133 F HN 0.507 nan 8.300 nan 0.000 0.444 134 N N 0.573 118.925 118.700 -0.579 0.000 3.322 134 N HA 0.484 5.224 4.740 0.000 0.000 0.233 134 N C -1.852 173.520 175.510 -0.230 0.000 1.399 134 N CA -0.895 52.106 53.050 -0.082 0.000 0.894 134 N CB 1.840 40.483 38.487 0.260 0.000 1.440 134 N HN 0.564 nan 8.380 nan 0.000 0.503 135 T N -1.837 112.729 114.554 0.021 0.000 2.925 135 T HA 0.797 5.147 4.350 0.000 0.000 0.285 135 T C -0.370 174.439 174.700 0.181 0.000 1.021 135 T CA -0.159 61.966 62.100 0.041 0.000 1.042 135 T CB 1.583 70.488 68.868 0.062 0.000 1.037 135 T HN 0.716 nan 8.240 nan 0.000 0.481 136 S N 1.571 117.407 115.700 0.227 0.000 3.341 136 S HA 0.803 5.273 4.470 0.000 0.000 0.326 136 S C -1.828 172.850 174.600 0.130 0.000 1.178 136 S CA -0.876 57.484 58.200 0.266 0.000 1.002 136 S CB 0.474 63.827 63.200 0.256 0.000 1.385 136 S HN 0.796 nan 8.310 nan 0.000 0.710 137 L N 1.305 122.572 121.223 0.073 0.000 2.393 137 L HA 0.649 4.989 4.340 0.000 0.000 0.260 137 L C -1.106 175.743 176.870 -0.035 0.000 1.002 137 L CA -0.696 54.107 54.840 -0.063 0.000 0.818 137 L CB 1.945 43.854 42.059 -0.251 0.000 1.369 137 L HN 0.565 nan 8.230 nan 0.000 0.412 138 I N 2.423 122.945 120.570 -0.079 0.000 2.437 138 I HA 0.389 4.559 4.170 0.000 0.000 0.298 138 I C -1.084 174.948 176.117 -0.141 0.000 0.984 138 I CA -0.629 60.617 61.300 -0.090 0.000 1.214 138 I CB 2.068 40.022 38.000 -0.077 0.000 1.365 138 I HN 0.290 nan 8.210 nan 0.000 0.469 139 L N 6.523 127.658 121.223 -0.146 0.000 2.529 139 L HA 0.356 4.696 4.340 0.000 0.000 0.260 139 L C -0.575 176.199 176.870 -0.160 0.000 0.997 139 L CA -0.156 54.549 54.840 -0.225 0.000 0.885 139 L CB 1.171 43.069 42.059 -0.267 0.000 1.185 139 L HN 0.477 nan 8.230 nan 0.000 0.442 140 E N 2.727 122.850 120.200 -0.128 0.000 2.299 140 E HA 0.189 4.539 4.350 0.000 0.000 0.272 140 E C 0.938 177.523 176.600 -0.026 0.000 1.043 140 E CA 0.510 56.863 56.400 -0.079 0.000 0.895 140 E CB 1.173 30.830 29.700 -0.070 0.000 1.011 140 E HN 0.862 nan 8.360 nan 0.000 0.432 141 G N 4.079 112.863 108.800 -0.026 0.000 2.476 141 G HA2 -0.309 3.651 3.960 0.000 0.000 0.218 141 G HA3 -0.309 3.651 3.960 0.000 0.000 0.218 141 G C 1.546 176.465 174.900 0.032 0.000 1.164 141 G CA 0.367 45.480 45.100 0.022 0.000 0.768 141 G HN 0.365 nan 8.290 nan 0.000 0.560 142 R N 0.839 121.325 120.500 -0.022 0.000 2.073 142 R HA -0.006 4.334 4.340 0.000 0.000 0.234 142 R C 2.465 178.773 176.300 0.013 0.000 1.134 142 R CA 1.786 57.870 56.100 -0.027 0.000 0.952 142 R CB -0.648 29.605 30.300 -0.079 0.000 0.850 142 R HN 0.399 nan 8.270 nan 0.000 0.433 143 K N -0.912 119.500 120.400 0.021 0.000 2.057 143 K HA -0.192 4.128 4.320 0.000 0.000 0.207 143 K C 2.110 178.798 176.600 0.147 0.000 1.049 143 K CA 1.389 57.706 56.287 0.051 0.000 0.931 143 K CB -0.313 32.192 32.500 0.008 0.000 0.714 143 K HN 0.094 nan 8.250 nan 0.000 0.440 144 Y N 1.524 121.812 120.300 -0.020 0.000 2.224 144 Y HA -0.150 4.400 4.550 0.000 0.000 0.289 144 Y C 1.648 177.621 175.900 0.122 0.000 1.146 144 Y CA 1.221 59.335 58.100 0.025 0.000 1.182 144 Y CB -0.218 38.205 38.460 -0.061 0.000 0.983 144 Y HN 0.007 nan 8.280 nan 0.000 0.524 145 L N -0.339 120.917 121.223 0.055 0.000 2.046 145 L HA -0.268 4.073 4.340 0.000 0.000 0.208 145 L C 2.421 179.278 176.870 -0.021 0.000 1.077 145 L CA 1.636 56.457 54.840 -0.031 0.000 0.747 145 L CB -0.621 41.446 42.059 0.013 0.000 0.896 145 L HN 0.273 nan 8.230 nan 0.000 0.432 146 Q N -1.254 118.558 119.800 0.019 0.000 2.119 146 Q HA -0.248 4.092 4.340 0.000 0.000 0.201 146 Q C 2.005 178.013 176.000 0.014 0.000 0.972 146 Q CA 1.795 57.590 55.803 -0.015 0.000 0.847 146 Q CB -0.312 28.427 28.738 0.002 0.000 0.903 146 Q HN 0.569 nan 8.270 nan 0.000 0.433 147 W N 1.705 122.946 121.300 -0.098 0.000 2.355 147 W HA -0.136 4.524 4.660 0.000 0.000 0.309 147 W C 1.657 178.102 176.519 -0.124 0.000 1.206 147 W CA 1.170 58.463 57.345 -0.086 0.000 1.284 147 W CB -0.208 29.238 29.460 -0.023 0.000 1.145 147 W HN -0.014 nan 8.180 nan 0.000 0.502 148 L N -0.076 121.131 121.223 -0.027 0.000 2.079 148 L HA -0.258 4.082 4.340 0.000 0.000 0.210 148 L C 2.413 179.146 176.870 -0.228 0.000 1.081 148 L CA 1.828 56.532 54.840 -0.227 0.000 0.752 148 L CB -1.335 40.626 42.059 -0.162 0.000 0.896 148 L HN -0.040 nan 8.230 nan 0.000 0.433 149 T N -0.659 113.785 114.554 -0.183 0.000 2.746 149 T HA -0.199 4.151 4.350 0.000 0.000 0.267 149 T C 1.725 176.248 174.700 -0.295 0.000 1.039 149 T CA 1.494 63.445 62.100 -0.249 0.000 1.142 149 T CB -0.158 68.484 68.868 -0.377 0.000 0.866 149 T HN 0.432 nan 8.240 nan 0.000 0.444 150 E N 0.478 120.490 120.200 -0.314 0.000 2.072 150 E HA -0.099 4.251 4.350 0.000 0.000 0.191 150 E C 2.599 178.998 176.600 -0.335 0.000 0.985 150 E CA 0.714 56.931 56.400 -0.305 0.000 0.801 150 E CB -0.070 29.456 29.700 -0.290 0.000 0.750 150 E HN 0.119 nan 8.360 nan 0.000 0.452 151 R N 0.837 121.041 120.500 -0.493 0.000 2.083 151 R HA -0.101 4.239 4.340 0.000 0.000 0.237 151 R C 2.293 178.415 176.300 -0.297 0.000 1.137 151 R CA 1.069 56.886 56.100 -0.472 0.000 0.951 151 R CB -0.781 29.102 30.300 -0.694 0.000 0.851 151 R HN 0.194 nan 8.270 nan 0.000 0.434 152 L N -0.594 120.504 121.223 -0.209 0.000 2.017 152 L HA -0.181 4.159 4.340 0.000 0.000 0.208 152 L C 2.157 178.985 176.870 -0.071 0.000 1.073 152 L CA 1.723 56.495 54.840 -0.114 0.000 0.745 152 L CB -0.736 41.396 42.059 0.123 0.000 0.894 152 L HN 0.234 nan 8.230 nan 0.000 0.432 153 T N -0.249 114.296 114.554 -0.016 0.000 2.720 153 T HA -0.222 4.128 4.350 0.000 0.000 0.268 153 T C 1.654 176.295 174.700 -0.099 0.000 1.037 153 T CA 1.798 63.882 62.100 -0.027 0.000 1.144 153 T CB -0.244 68.546 68.868 -0.130 0.000 0.864 153 T HN 0.589 nan 8.240 nan 0.000 0.444 154 E N 1.049 121.163 120.200 -0.144 0.000 2.274 154 E HA -0.082 4.268 4.350 0.000 0.000 0.194 154 E C 1.896 178.409 176.600 -0.146 0.000 0.996 154 E CA 0.636 56.956 56.400 -0.133 0.000 0.840 154 E CB -0.169 29.450 29.700 -0.135 0.000 0.772 154 E HN 0.362 nan 8.360 nan 0.000 0.491 155 R N 0.224 120.591 120.500 -0.221 0.000 2.313 155 R HA 0.094 4.434 4.340 0.000 0.000 0.199 155 R C 0.952 177.093 176.300 -0.265 0.000 0.958 155 R CA 0.540 56.451 56.100 -0.316 0.000 1.047 155 R CB 0.354 30.256 30.300 -0.663 0.000 0.955 155 R HN 0.450 nan 8.270 nan 0.000 0.481 156 G N 0.760 109.464 108.800 -0.160 0.000 2.176 156 G HA2 -0.257 3.703 3.960 0.000 0.000 0.253 156 G HA3 -0.257 3.703 3.960 0.000 0.000 0.253 156 G C 0.297 175.154 174.900 -0.073 0.000 0.979 156 G CA 0.006 45.055 45.100 -0.085 0.000 0.641 156 G HN 0.150 nan 8.290 nan 0.000 0.530 157 V N 1.251 121.087 119.914 -0.129 0.000 2.740 157 V HA 0.314 4.434 4.120 0.000 0.000 0.303 157 V C 0.861 176.870 176.094 -0.141 0.000 1.054 157 V CA 0.417 62.624 62.300 -0.154 0.000 1.106 157 V CB 1.264 32.930 31.823 -0.262 0.000 0.957 157 V HN 0.341 nan 8.190 nan 0.000 0.486 158 K N 3.961 124.253 120.400 -0.181 0.000 2.164 158 K HA 0.578 4.898 4.320 0.000 0.000 0.258 158 K C -1.232 175.119 176.600 -0.415 0.000 0.951 158 K CA -0.361 55.814 56.287 -0.187 0.000 0.844 158 K CB 1.509 33.956 32.500 -0.088 0.000 1.099 158 K HN 0.386 nan 8.250 nan 0.000 0.435 159 F N 1.866 121.543 119.950 -0.455 0.000 2.458 159 F HA 0.518 5.045 4.527 0.000 0.000 0.330 159 F C -0.312 175.131 175.800 -0.594 0.000 1.082 159 F CA -0.636 57.162 58.000 -0.337 0.000 0.995 159 F CB 0.894 39.656 39.000 -0.396 0.000 1.170 159 F HN 0.313 nan 8.300 nan 0.000 0.478 160 F N 2.452 122.698 119.950 0.493 0.000 2.588 160 F HA 0.392 4.919 4.527 0.000 0.000 0.314 160 F C -0.960 175.116 175.800 0.460 0.000 1.134 160 F CA -0.910 57.316 58.000 0.376 0.000 0.961 160 F CB 1.575 40.736 39.000 0.269 0.000 1.239 160 F HN 0.143 nan 8.300 nan 0.000 0.448 161 L N 4.670 126.211 121.223 0.531 0.000 2.283 161 L HA 0.639 4.979 4.340 0.000 0.000 0.287 161 L C -0.578 176.362 176.870 0.117 0.000 1.073 161 L CA 0.166 55.223 54.840 0.361 0.000 0.822 161 L CB -0.011 42.239 42.059 0.319 0.000 1.186 161 L HN 0.686 nan 8.230 nan 0.000 0.436 162 R N 3.487 123.983 120.500 -0.006 0.000 2.604 162 R HA 0.285 4.625 4.340 0.000 0.000 0.261 162 R C -1.370 174.846 176.300 -0.139 0.000 1.080 162 R CA -0.873 55.153 56.100 -0.122 0.000 0.917 162 R CB 1.537 31.660 30.300 -0.294 0.000 1.252 162 R HN 0.489 nan 8.270 nan 0.000 0.456 163 K N 2.625 122.935 120.400 -0.150 0.000 2.262 163 K HA 0.319 4.639 4.320 0.000 0.000 0.282 163 K C -0.731 175.787 176.600 -0.136 0.000 1.066 163 K CA -0.411 55.787 56.287 -0.149 0.000 0.901 163 K CB 1.159 33.566 32.500 -0.156 0.000 1.089 163 K HN 0.260 nan 8.250 nan 0.000 0.476 164 V N 4.981 124.831 119.914 -0.106 0.000 2.488 164 V HA 0.036 4.156 4.120 0.000 0.000 0.277 164 V C 0.905 176.922 176.094 -0.129 0.000 1.046 164 V CA 0.069 62.312 62.300 -0.094 0.000 0.986 164 V CB 1.249 33.057 31.823 -0.025 0.000 0.989 164 V HN 0.926 nan 8.190 nan 0.000 0.475 165 E N 2.352 122.472 120.200 -0.132 0.000 2.318 165 E HA 0.084 4.434 4.350 0.000 0.000 0.193 165 E C 0.425 176.925 176.600 -0.168 0.000 0.998 165 E CA 0.648 56.966 56.400 -0.137 0.000 0.859 165 E CB 0.544 30.177 29.700 -0.111 0.000 0.812 165 E HN 0.831 nan 8.360 nan 0.000 0.492 166 S N -1.680 113.902 115.700 -0.196 0.000 2.611 166 S HA 0.174 4.644 4.470 0.000 0.000 0.270 166 S C -0.121 174.341 174.600 -0.230 0.000 1.131 166 S CA -0.821 57.226 58.200 -0.255 0.000 0.826 166 S CB -0.071 63.047 63.200 -0.138 0.000 1.095 166 S HN -0.044 nan 8.310 nan 0.000 0.461 167 F N 1.147 121.090 119.950 -0.013 0.000 2.293 167 F HA 0.148 4.675 4.527 0.000 0.000 0.300 167 F C 2.588 178.220 175.800 -0.280 0.000 1.086 167 F CA 1.319 59.296 58.000 -0.038 0.000 1.375 167 F CB -0.447 38.618 39.000 0.108 0.000 1.045 167 F HN 0.909 nan 8.300 nan 0.000 0.516 168 E N 0.826 120.825 120.200 -0.336 0.000 2.049 168 E HA -0.314 4.036 4.350 0.000 0.000 0.198 168 E C 2.257 178.588 176.600 -0.449 0.000 1.007 168 E CA 1.669 57.510 56.400 -0.931 0.000 0.809 168 E CB -0.256 29.064 29.700 -0.634 0.000 0.749 168 E HN 0.553 nan 8.360 nan 0.000 0.450 169 E N -0.140 119.918 120.200 -0.236 0.000 2.097 169 E HA -0.210 4.140 4.350 0.000 0.000 0.196 169 E C 2.040 178.582 176.600 -0.097 0.000 1.000 169 E CA 1.715 58.029 56.400 -0.144 0.000 0.804 169 E CB 0.090 29.723 29.700 -0.112 0.000 0.740 169 E HN 0.228 nan 8.360 nan 0.000 0.454 170 V N 0.886 120.769 119.914 -0.053 0.000 2.453 170 V HA -0.146 3.974 4.120 0.000 0.000 0.247 170 V C 2.429 178.519 176.094 -0.007 0.000 1.048 170 V CA 1.459 63.776 62.300 0.028 0.000 1.049 170 V CB -0.528 31.366 31.823 0.119 0.000 0.672 170 V HN 0.423 nan 8.190 nan 0.000 0.457 171 A N 0.350 123.125 122.820 -0.075 0.000 1.898 171 A HA -0.195 4.125 4.320 0.000 0.000 0.216 171 A C 2.370 179.923 177.584 -0.051 0.000 1.181 171 A CA 1.556 53.560 52.037 -0.054 0.000 0.620 171 A CB -0.469 18.470 19.000 -0.102 0.000 0.819 171 A HN 0.487 nan 8.150 nan 0.000 0.442 172 R N -0.757 119.680 120.500 -0.105 0.000 2.152 172 R HA -0.103 4.237 4.340 0.000 0.000 0.232 172 R C 1.902 178.181 176.300 -0.034 0.000 1.117 172 R CA 0.900 56.962 56.100 -0.064 0.000 0.981 172 R CB -0.485 29.765 30.300 -0.084 0.000 0.870 172 R HN 0.501 nan 8.270 nan 0.000 0.451 173 G N -0.403 108.380 108.800 -0.028 0.000 3.061 173 G HA2 0.145 4.105 3.960 0.000 0.000 0.208 173 G HA3 0.145 4.105 3.960 0.000 0.000 0.208 173 G C 0.813 175.712 174.900 -0.001 0.000 1.175 173 G CA 0.368 45.462 45.100 -0.011 0.000 0.812 173 G HN 0.449 nan 8.290 nan 0.000 0.523 174 G N -1.371 107.429 108.800 -0.000 0.000 2.143 174 G HA2 0.076 4.036 3.960 0.000 0.000 0.249 174 G HA3 0.076 4.036 3.960 0.000 0.000 0.249 174 G C 0.516 175.421 174.900 0.009 0.000 0.981 174 G CA 0.190 45.294 45.100 0.006 0.000 0.665 174 G HN 1.395 nan 8.290 nan 0.000 0.528 175 A N 0.119 122.944 122.820 0.009 0.000 2.454 175 A HA 0.554 4.874 4.320 0.000 0.000 0.260 175 A C 1.206 178.802 177.584 0.020 0.000 1.106 175 A CA 0.694 52.734 52.037 0.006 0.000 0.780 175 A CB 0.341 19.342 19.000 0.002 0.000 1.044 175 A HN 0.193 nan 8.150 nan 0.000 0.498 176 D N 1.110 121.521 120.400 0.019 0.000 2.162 176 D HA 0.071 4.711 4.640 0.000 0.000 0.203 176 D C 0.320 176.634 176.300 0.024 0.000 0.967 176 D CA 1.409 55.421 54.000 0.019 0.000 0.840 176 D CB 0.110 40.918 40.800 0.013 0.000 0.972 176 D HN 0.274 nan 8.370 nan 0.000 0.482 177 V N 0.652 120.589 119.914 0.039 0.000 2.971 177 V HA 0.430 4.550 4.120 0.000 0.000 0.309 177 V C -0.617 175.489 176.094 0.019 0.000 1.130 177 V CA -0.812 61.516 62.300 0.046 0.000 0.964 177 V CB 3.170 35.078 31.823 0.143 0.000 1.029 177 V HN -0.125 nan 8.190 nan 0.000 0.427 178 I N 4.000 124.566 120.570 -0.007 0.000 2.569 178 I HA 0.510 4.680 4.170 0.000 0.000 0.290 178 I C -1.057 175.036 176.117 -0.040 0.000 1.088 178 I CA -0.430 60.862 61.300 -0.014 0.000 1.047 178 I CB 2.271 40.276 38.000 0.008 0.000 1.237 178 I HN 0.414 nan 8.210 nan 0.000 0.421 179 I N 4.872 125.433 120.570 -0.015 0.000 2.330 179 I HA 0.246 4.417 4.170 0.000 0.000 0.289 179 I C -0.201 175.961 176.117 0.075 0.000 1.001 179 I CA -0.510 60.787 61.300 -0.004 0.000 1.193 179 I CB 1.264 39.247 38.000 -0.027 0.000 1.345 179 I HN 0.492 nan 8.210 nan 0.000 0.461 180 N N 6.131 124.900 118.700 0.115 0.000 2.406 180 N HA 0.240 4.980 4.740 0.000 0.000 0.251 180 N C -0.794 174.903 175.510 0.312 0.000 1.069 180 N CA -0.259 52.958 53.050 0.277 0.000 0.947 180 N CB 0.685 39.429 38.487 0.427 0.000 1.111 180 N HN 0.586 nan 8.380 nan 0.000 0.497 181 C N 2.593 122.046 119.300 0.255 0.000 2.955 181 C HA 0.187 4.647 4.460 0.000 0.000 0.229 181 C C 1.588 176.726 174.990 0.248 0.000 1.842 181 C CA -0.518 58.657 59.018 0.262 0.000 1.539 181 C CB -1.314 26.537 27.740 0.186 0.000 2.869 181 C HN 0.828 nan 8.230 nan 0.000 0.503 182 T N -1.799 112.897 114.554 0.237 0.000 3.160 182 T HA 0.359 4.709 4.350 0.000 0.000 0.257 182 T C 1.380 176.262 174.700 0.303 0.000 1.147 182 T CA 0.919 63.163 62.100 0.240 0.000 1.064 182 T CB 0.055 69.027 68.868 0.174 0.000 0.949 182 T HN 1.049 nan 8.240 nan 0.000 0.526 183 G N 1.845 110.789 108.800 0.241 0.000 2.581 183 G HA2 -0.364 3.596 3.960 0.000 0.000 0.291 183 G HA3 -0.364 3.596 3.960 0.000 0.000 0.291 183 G C 0.955 175.838 174.900 -0.029 0.000 1.277 183 G CA 1.373 46.569 45.100 0.159 0.000 0.959 183 G HN 1.149 nan 8.290 nan 0.000 0.554 184 V N -3.136 116.600 119.914 -0.297 0.000 2.660 184 V HA -0.117 4.003 4.120 0.000 0.000 0.257 184 V C 2.098 178.020 176.094 -0.287 0.000 1.088 184 V CA 2.655 64.710 62.300 -0.408 0.000 1.106 184 V CB -0.760 30.620 31.823 -0.738 0.000 0.686 184 V HN 0.670 nan 8.190 nan 0.000 0.481 185 W N 0.210 121.576 121.300 0.109 0.000 3.256 185 W HA 0.497 5.157 4.660 0.000 0.000 0.269 185 W C 2.362 178.844 176.519 -0.062 0.000 1.310 185 W CA 0.123 57.502 57.345 0.058 0.000 1.673 185 W CB -0.507 28.981 29.460 0.046 0.000 1.115 185 W HN 0.432 nan 8.180 nan 0.000 0.686 186 A N 1.079 123.886 122.820 -0.021 0.000 2.024 186 A HA -0.087 4.234 4.320 0.000 0.000 0.220 186 A C 2.387 179.878 177.584 -0.154 0.000 1.164 186 A CA 2.021 53.914 52.037 -0.240 0.000 0.643 186 A CB -1.160 17.258 19.000 -0.970 0.000 0.806 186 A HN 0.270 nan 8.150 nan 0.000 0.451 187 G N -0.566 108.185 108.800 -0.081 0.000 2.450 187 G HA2 -0.140 3.820 3.960 0.000 0.000 0.220 187 G HA3 -0.140 3.820 3.960 0.000 0.000 0.220 187 G C 1.462 176.356 174.900 -0.010 0.000 1.130 187 G CA 1.189 46.281 45.100 -0.013 0.000 0.760 187 G HN 0.334 nan 8.290 nan 0.000 0.557 188 V N 0.796 120.703 119.914 -0.011 0.000 2.343 188 V HA -0.088 4.032 4.120 0.000 0.000 0.247 188 V C 2.759 178.798 176.094 -0.091 0.000 1.051 188 V CA 1.367 63.642 62.300 -0.041 0.000 1.036 188 V CB -0.260 31.548 31.823 -0.026 0.000 0.654 188 V HN 0.373 nan 8.190 nan 0.000 0.451 189 L N -0.794 120.344 121.223 -0.141 0.000 2.478 189 L HA 0.115 4.455 4.340 0.000 0.000 0.223 189 L C 0.955 177.734 176.870 -0.151 0.000 1.140 189 L CA 0.616 55.256 54.840 -0.333 0.000 0.842 189 L CB -0.009 41.636 42.059 -0.690 0.000 0.953 189 L HN 0.471 nan 8.230 nan 0.000 0.452 190 Q N 0.131 119.945 119.800 0.024 0.000 2.857 190 Q HA 0.187 4.527 4.340 0.000 0.000 0.214 190 Q C -2.744 173.315 176.000 0.099 0.000 0.912 190 Q CA -1.220 54.670 55.803 0.144 0.000 1.183 190 Q CB 1.469 30.427 28.738 0.368 0.000 1.689 190 Q HN -0.187 nan 8.270 nan 0.000 0.565 191 P HA 0.072 nan 4.420 nan 0.000 0.264 191 P C -1.027 176.320 177.300 0.079 0.000 1.179 191 P CA 0.506 63.643 63.100 0.062 0.000 0.763 191 P CB 0.428 32.160 31.700 0.054 0.000 0.806 192 D N 3.200 123.649 120.400 0.081 0.000 2.452 192 D HA 0.168 4.808 4.640 0.000 0.000 0.226 192 D C -2.280 174.075 176.300 0.093 0.000 1.366 192 D CA -1.748 52.313 54.000 0.102 0.000 0.986 192 D CB 1.121 42.023 40.800 0.171 0.000 1.420 192 D HN 0.024 nan 8.370 nan 0.000 0.583 193 P HA 0.104 nan 4.420 nan 0.000 0.229 193 P C 1.585 178.929 177.300 0.073 0.000 1.160 193 P CA 0.286 63.427 63.100 0.069 0.000 0.777 193 P CB 0.515 32.248 31.700 0.055 0.000 0.814 194 L N -1.721 119.550 121.223 0.078 0.000 2.313 194 L HA 0.028 4.368 4.340 0.000 0.000 0.214 194 L C 1.059 177.982 176.870 0.090 0.000 1.119 194 L CA -0.039 54.846 54.840 0.076 0.000 0.809 194 L CB -0.362 41.737 42.059 0.067 0.000 0.933 194 L HN 0.046 nan 8.230 nan 0.000 0.449 195 L N 0.789 122.079 121.223 0.111 0.000 2.331 195 L HA 0.243 4.583 4.340 0.000 0.000 0.278 195 L C -0.404 176.512 176.870 0.077 0.000 1.106 195 L CA 0.641 55.548 54.840 0.113 0.000 0.824 195 L CB 0.739 42.890 42.059 0.153 0.000 1.142 195 L HN 0.101 nan 8.230 nan 0.000 0.443 196 Q N 5.988 125.804 119.800 0.026 0.000 2.418 196 Q HA 0.469 4.809 4.340 0.000 0.000 0.282 196 Q C -2.641 173.235 176.000 -0.207 0.000 1.044 196 Q CA -1.855 53.921 55.803 -0.045 0.000 0.813 196 Q CB 2.785 31.523 28.738 -0.002 0.000 1.428 196 Q HN 0.431 nan 8.270 nan 0.000 0.402 197 P HA 0.093 nan 4.420 nan 0.000 0.281 197 P C -0.567 176.533 177.300 -0.333 0.000 1.252 197 P CA -0.060 62.622 63.100 -0.696 0.000 0.778 197 P CB 0.789 31.471 31.700 -1.697 0.000 0.895 198 G N 3.835 112.506 108.800 -0.215 0.000 3.005 198 G HA2 0.222 4.182 3.960 0.000 0.000 0.342 198 G HA3 0.222 4.182 3.960 0.000 0.000 0.342 198 G C 0.147 174.899 174.900 -0.247 0.000 1.101 198 G CA -0.541 44.429 45.100 -0.216 0.000 1.225 198 G HN 0.474 nan 8.290 nan 0.000 0.462 199 R N 1.520 121.985 120.500 -0.057 0.000 2.643 199 R HA 0.466 4.806 4.340 0.000 0.000 0.270 199 R C 0.054 176.276 176.300 -0.131 0.000 1.061 199 R CA 0.337 56.422 56.100 -0.025 0.000 1.107 199 R CB 0.640 31.014 30.300 0.125 0.000 0.999 199 R HN 0.464 nan 8.270 nan 0.000 0.460 200 G N 2.798 111.493 108.800 -0.175 0.000 2.753 200 G HA2 0.220 4.180 3.960 0.000 0.000 0.295 200 G HA3 0.220 4.180 3.960 0.000 0.000 0.295 200 G C -1.537 173.310 174.900 -0.088 0.000 1.437 200 G CA -0.602 44.433 45.100 -0.107 0.000 1.094 200 G HN 0.555 nan 8.290 nan 0.000 0.540 201 Q N 0.065 119.844 119.800 -0.035 0.000 2.204 201 Q HA 0.784 5.124 4.340 0.000 0.000 0.254 201 Q C -0.053 175.953 176.000 0.011 0.000 0.981 201 Q CA -0.827 54.972 55.803 -0.006 0.000 0.897 201 Q CB 2.752 31.500 28.738 0.017 0.000 1.273 201 Q HN 0.731 nan 8.270 nan 0.000 0.464 202 I N -2.499 118.109 120.570 0.064 0.000 3.195 202 I HA 0.617 4.787 4.170 0.000 0.000 0.313 202 I C -1.336 174.859 176.117 0.131 0.000 1.237 202 I CA -1.246 60.100 61.300 0.077 0.000 0.963 202 I CB 2.055 40.125 38.000 0.118 0.000 1.278 202 I HN 0.489 nan 8.210 nan 0.000 0.460 203 I N 2.005 122.651 120.570 0.126 0.000 2.533 203 I HA 0.426 4.596 4.170 0.000 0.000 0.290 203 I C -0.612 175.608 176.117 0.173 0.000 1.056 203 I CA -0.713 60.675 61.300 0.146 0.000 1.057 203 I CB 2.223 40.311 38.000 0.147 0.000 1.240 203 I HN 0.520 nan 8.210 nan 0.000 0.423 204 K N 4.574 125.100 120.400 0.209 0.000 2.156 204 K HA 0.730 5.050 4.320 0.000 0.000 0.271 204 K C -1.062 175.619 176.600 0.136 0.000 0.995 204 K CA -0.581 55.817 56.287 0.184 0.000 0.890 204 K CB 2.507 35.151 32.500 0.240 0.000 1.073 204 K HN 0.272 nan 8.250 nan 0.000 0.454 205 V N 1.698 121.673 119.914 0.102 0.000 3.007 205 V HA 0.119 4.239 4.120 0.000 0.000 0.311 205 V C -1.310 174.802 176.094 0.030 0.000 1.120 205 V CA -0.849 61.507 62.300 0.094 0.000 0.980 205 V CB 2.415 34.323 31.823 0.141 0.000 1.033 205 V HN 0.730 nan 8.190 nan 0.000 0.429 206 D N 2.965 123.384 120.400 0.031 0.000 2.359 206 D HA 0.687 5.327 4.640 0.000 0.000 0.230 206 D C -0.257 175.987 176.300 -0.093 0.000 1.118 206 D CA 0.103 54.097 54.000 -0.010 0.000 0.844 206 D CB 1.300 42.122 40.800 0.037 0.000 1.059 206 D HN 0.836 nan 8.370 nan 0.000 0.493 207 A N 4.832 127.475 122.820 -0.295 0.000 3.044 207 A HA 0.378 4.698 4.320 0.000 0.000 0.289 207 A C -2.235 174.854 177.584 -0.825 0.000 1.236 207 A CA -0.853 50.655 52.037 -0.881 0.000 0.871 207 A CB 0.944 19.337 19.000 -1.011 0.000 1.424 207 A HN 0.403 nan 8.150 nan 0.000 0.564 208 P HA -0.106 nan 4.420 nan 0.000 0.226 208 P C 1.156 178.412 177.300 -0.072 0.000 1.153 208 P CA 1.048 64.059 63.100 -0.147 0.000 0.777 208 P CB -0.226 31.496 31.700 0.036 0.000 0.794 209 W N -0.638 120.685 121.300 0.038 0.000 2.825 209 W HA 0.147 4.807 4.660 0.000 0.000 0.243 209 W C -0.018 176.526 176.519 0.041 0.000 1.293 209 W CA -0.240 57.126 57.345 0.035 0.000 1.403 209 W CB -1.397 28.081 29.460 0.029 0.000 1.134 209 W HN -0.246 nan 8.180 nan 0.000 0.666 210 L N 3.242 124.227 121.223 -0.396 0.000 2.283 210 L HA 0.239 4.579 4.340 0.000 0.000 0.287 210 L C 1.005 177.840 176.870 -0.058 0.000 1.073 210 L CA -0.338 54.393 54.840 -0.181 0.000 0.822 210 L CB 0.819 42.704 42.059 -0.291 0.000 1.186 210 L HN -0.071 nan 8.230 nan 0.000 0.436 211 K N 1.367 121.787 120.400 0.033 0.000 2.353 211 K HA 0.259 4.579 4.320 0.000 0.000 0.195 211 K C -0.076 176.553 176.600 0.049 0.000 1.031 211 K CA 0.102 56.414 56.287 0.042 0.000 1.079 211 K CB 0.319 32.858 32.500 0.065 0.000 0.857 211 K HN 0.487 nan 8.250 nan 0.000 0.535 212 N N 0.920 119.658 118.700 0.063 0.000 2.265 212 N HA 0.272 5.012 4.740 0.000 0.000 0.300 212 N C -0.549 174.991 175.510 0.050 0.000 1.148 212 N CA -0.658 52.398 53.050 0.010 0.000 0.772 212 N CB 1.400 39.916 38.487 0.049 0.000 1.434 212 N HN -0.099 nan 8.380 nan 0.000 0.481 213 F N -0.119 119.844 119.950 0.022 0.000 2.380 213 F HA 0.731 5.258 4.527 0.000 0.000 0.325 213 F C -0.148 175.696 175.800 0.074 0.000 1.136 213 F CA -0.670 57.340 58.000 0.016 0.000 1.171 213 F CB 0.517 39.493 39.000 -0.039 0.000 1.230 213 F HN 0.224 nan 8.300 nan 0.000 0.554 214 I N 3.605 124.364 120.570 0.314 0.000 2.586 214 I HA 0.387 4.557 4.170 0.000 0.000 0.288 214 I C -1.159 175.036 176.117 0.131 0.000 1.147 214 I CA -0.476 60.917 61.300 0.155 0.000 1.047 214 I CB 2.090 40.113 38.000 0.037 0.000 1.244 214 I HN 0.598 nan 8.210 nan 0.000 0.429 215 I N 4.703 125.311 120.570 0.063 0.000 2.478 215 I HA 0.331 4.501 4.170 0.000 0.000 0.287 215 I C -0.193 175.726 176.117 -0.330 0.000 1.042 215 I CA -0.329 60.940 61.300 -0.051 0.000 1.067 215 I CB 2.420 40.426 38.000 0.011 0.000 1.233 215 I HN 0.462 nan 8.210 nan 0.000 0.431 216 T N 3.949 118.275 114.554 -0.380 0.000 2.922 216 T HA 0.477 4.827 4.350 0.000 0.000 0.285 216 T C -0.828 173.537 174.700 -0.559 0.000 1.005 216 T CA -0.335 61.471 62.100 -0.491 0.000 1.061 216 T CB 0.697 69.385 68.868 -0.300 0.000 1.007 216 T HN 0.421 nan 8.240 nan 0.000 0.502 217 H N 0.600 119.504 119.070 -0.277 0.000 2.679 217 H HA 0.507 5.063 4.556 0.000 0.000 0.360 217 H C -1.024 174.318 175.328 0.023 0.000 1.105 217 H CA -0.754 55.199 56.048 -0.159 0.000 1.196 217 H CB 1.471 31.015 29.762 -0.364 0.000 1.636 217 H HN 0.387 nan 8.280 nan 0.000 0.531 218 D N 2.947 123.441 120.400 0.158 0.000 2.542 218 D HA 0.152 4.792 4.640 0.000 0.000 0.252 218 D C 0.591 176.952 176.300 0.102 0.000 1.222 218 D CA -0.416 53.661 54.000 0.129 0.000 0.895 218 D CB 1.281 42.131 40.800 0.084 0.000 1.207 218 D HN 0.515 nan 8.370 nan 0.000 0.558 219 L N 2.562 123.852 121.223 0.113 0.000 2.083 219 L HA -0.085 4.255 4.340 0.000 0.000 0.209 219 L C 2.007 178.893 176.870 0.026 0.000 1.083 219 L CA 0.996 55.878 54.840 0.071 0.000 0.752 219 L CB -0.079 42.024 42.059 0.074 0.000 0.899 219 L HN 0.451 nan 8.230 nan 0.000 0.433 220 E N 0.075 120.291 120.200 0.027 0.000 2.028 220 E HA -0.212 4.138 4.350 0.000 0.000 0.191 220 E C 2.234 178.835 176.600 0.001 0.000 0.988 220 E CA 0.774 57.180 56.400 0.011 0.000 0.799 220 E CB -0.112 29.596 29.700 0.014 0.000 0.755 220 E HN 0.289 nan 8.360 nan 0.000 0.447 221 R N 0.570 121.076 120.500 0.010 0.000 2.285 221 R HA -0.033 4.307 4.340 0.000 0.000 0.213 221 R C 0.130 176.417 176.300 -0.022 0.000 1.068 221 R CA 0.689 56.792 56.100 0.005 0.000 1.004 221 R CB -0.128 30.186 30.300 0.023 0.000 0.873 221 R HN 0.221 nan 8.270 nan 0.000 0.467 222 G N 0.485 109.253 108.800 -0.052 0.000 2.690 222 G HA2 -0.241 3.719 3.960 0.000 0.000 0.686 222 G HA3 -0.241 3.719 3.960 0.000 0.000 0.686 222 G C -0.459 174.329 174.900 -0.186 0.000 1.277 222 G CA -0.413 44.602 45.100 -0.142 0.000 0.799 222 G HN 0.258 nan 8.290 nan 0.000 0.613 223 I N 1.432 121.780 120.570 -0.370 0.000 2.752 223 I HA 0.274 4.444 4.170 0.000 0.000 0.287 223 I C 1.370 177.293 176.117 -0.324 0.000 1.188 223 I CA 0.505 61.513 61.300 -0.486 0.000 1.427 223 I CB 0.047 37.582 38.000 -0.775 0.000 1.365 223 I HN 1.019 nan 8.210 nan 0.000 0.585 224 Y N 3.400 123.779 120.300 0.131 0.000 4.881 224 Y HA -0.281 4.269 4.550 0.000 0.000 0.241 224 Y C 0.731 176.756 175.900 0.209 0.000 0.985 224 Y CA 0.360 58.634 58.100 0.290 0.000 1.976 224 Y CB -2.554 36.219 38.460 0.523 0.000 1.528 224 Y HN 0.619 nan 8.280 nan 0.000 0.581 225 N N 0.413 119.230 118.700 0.196 0.000 2.575 225 N HA 0.322 5.062 4.740 0.000 0.000 0.275 225 N C -0.187 175.367 175.510 0.074 0.000 1.202 225 N CA 0.637 53.763 53.050 0.126 0.000 0.945 225 N CB 1.055 39.592 38.487 0.084 0.000 1.247 225 N HN 0.268 nan 8.380 nan 0.000 0.510 226 S N 0.266 116.010 115.700 0.073 0.000 2.547 226 S HA 0.441 4.911 4.470 0.000 0.000 0.270 226 S C -2.837 171.754 174.600 -0.016 0.000 1.150 226 S CA -1.058 57.159 58.200 0.030 0.000 0.850 226 S CB 1.360 64.578 63.200 0.030 0.000 1.118 226 S HN -0.109 nan 8.310 nan 0.000 0.461 227 P HA 0.259 nan 4.420 nan 0.000 0.265 227 P C -1.407 175.872 177.300 -0.035 0.000 1.187 227 P CA 0.348 63.384 63.100 -0.106 0.000 0.766 227 P CB -0.134 31.530 31.700 -0.060 0.000 0.820 228 Y N 0.368 120.637 120.300 -0.052 0.000 2.581 228 Y HA 0.766 5.316 4.550 0.000 0.000 0.337 228 Y C -1.556 174.323 175.900 -0.035 0.000 1.108 228 Y CA -1.825 56.239 58.100 -0.059 0.000 1.033 228 Y CB 0.815 39.240 38.460 -0.059 0.000 1.318 228 Y HN 0.179 nan 8.280 nan 0.000 0.459 229 I N 4.299 125.033 120.570 0.274 0.000 2.534 229 I HA 0.551 4.721 4.170 0.000 0.000 0.288 229 I C -1.192 175.034 176.117 0.181 0.000 1.077 229 I CA -0.799 60.609 61.300 0.179 0.000 1.051 229 I CB 2.212 40.265 38.000 0.088 0.000 1.234 229 I HN 0.635 nan 8.210 nan 0.000 0.425 230 I N 7.322 127.975 120.570 0.138 0.000 2.529 230 I HA 0.312 4.482 4.170 0.000 0.000 0.284 230 I C -2.602 173.542 176.117 0.044 0.000 1.088 230 I CA -1.795 59.559 61.300 0.090 0.000 1.062 230 I CB 2.492 40.484 38.000 -0.014 0.000 1.218 230 I HN 0.181 nan 8.210 nan 0.000 0.442 231 P HA 0.208 nan 4.420 nan 0.000 0.269 231 P C -0.000 177.295 177.300 -0.007 0.000 1.209 231 P CA 0.026 63.128 63.100 0.003 0.000 0.776 231 P CB 0.942 32.651 31.700 0.015 0.000 0.876 232 G N 0.656 109.440 108.800 -0.027 0.000 3.176 232 G HA2 0.374 4.334 3.960 0.000 0.000 0.272 232 G HA3 0.374 4.334 3.960 0.000 0.000 0.272 232 G C 0.562 175.438 174.900 -0.040 0.000 1.349 232 G CA -0.785 44.292 45.100 -0.039 0.000 0.953 232 G HN 0.359 nan 8.290 nan 0.000 0.559 233 L N -0.756 120.439 121.223 -0.047 0.000 1.994 233 L HA -0.071 4.269 4.340 0.000 0.000 0.208 233 L C 2.843 179.693 176.870 -0.034 0.000 1.071 233 L CA 1.431 56.245 54.840 -0.043 0.000 0.745 233 L CB -0.268 41.761 42.059 -0.050 0.000 0.892 233 L HN 0.498 nan 8.230 nan 0.000 0.431 234 Q N -1.342 118.439 119.800 -0.033 0.000 2.392 234 Q HA 0.317 4.657 4.340 0.000 0.000 0.219 234 Q C 0.255 176.240 176.000 -0.025 0.000 0.895 234 Q CA 0.255 56.044 55.803 -0.024 0.000 0.929 234 Q CB 1.141 29.869 28.738 -0.017 0.000 1.077 234 Q HN 0.470 nan 8.270 nan 0.000 0.532 235 A N 0.069 122.872 122.820 -0.028 0.000 2.564 235 A HA 0.656 4.976 4.320 0.000 0.000 0.288 235 A C -1.175 176.390 177.584 -0.032 0.000 1.164 235 A CA -0.553 51.468 52.037 -0.027 0.000 0.712 235 A CB 1.471 20.471 19.000 -0.001 0.000 1.303 235 A HN -0.026 nan 8.150 nan 0.000 0.418 236 V N 0.779 120.672 119.914 -0.034 0.000 2.472 236 V HA 0.537 4.657 4.120 0.000 0.000 0.290 236 V C 0.050 176.157 176.094 0.023 0.000 1.037 236 V CA -0.280 62.004 62.300 -0.027 0.000 0.908 236 V CB 1.620 33.395 31.823 -0.081 0.000 0.985 236 V HN 0.865 nan 8.190 nan 0.000 0.454 237 T N 6.224 120.804 114.554 0.043 0.000 2.749 237 T HA 0.551 4.901 4.350 0.000 0.000 0.287 237 T C -0.475 174.296 174.700 0.117 0.000 0.970 237 T CA -0.299 61.852 62.100 0.085 0.000 0.980 237 T CB 0.795 69.715 68.868 0.088 0.000 0.924 237 T HN 0.190 nan 8.240 nan 0.000 0.456 238 L N 3.267 124.543 121.223 0.089 0.000 2.325 238 L HA 0.831 5.171 4.340 0.000 0.000 0.279 238 L C 0.750 177.561 176.870 -0.099 0.000 1.054 238 L CA 0.297 55.150 54.840 0.022 0.000 0.804 238 L CB 1.286 43.373 42.059 0.048 0.000 1.200 238 L HN 0.876 nan 8.230 nan 0.000 0.436 239 G N 0.207 108.760 108.800 -0.411 0.000 2.682 239 G HA2 0.582 4.542 3.960 0.000 0.000 0.303 239 G HA3 0.582 4.542 3.960 0.000 0.000 0.303 239 G C -0.414 173.924 174.900 -0.936 0.000 1.341 239 G CA -0.042 44.592 45.100 -0.777 0.000 0.784 239 G HN 0.856 nan 8.290 nan 0.000 0.497 240 G N -0.986 107.353 108.800 -0.767 0.000 3.442 240 G HA2 0.503 4.463 3.960 0.000 0.000 0.224 240 G HA3 0.503 4.463 3.960 0.000 0.000 0.224 240 G C -0.097 174.768 174.900 -0.058 0.000 0.988 240 G CA 1.069 45.954 45.100 -0.359 0.000 1.133 240 G HN 1.800 nan 8.290 nan 0.000 0.659 241 T N -2.012 112.558 114.554 0.027 0.000 2.912 241 T HA 0.760 5.111 4.350 0.000 0.000 0.299 241 T C -1.642 173.187 174.700 0.216 0.000 1.052 241 T CA -1.069 61.101 62.100 0.116 0.000 0.996 241 T CB 2.696 71.602 68.868 0.063 0.000 1.070 241 T HN 0.976 nan 8.240 nan 0.000 0.465 242 F N 2.051 122.055 119.950 0.091 0.000 2.831 242 F HA 0.486 5.013 4.527 0.000 0.000 0.346 242 F C -1.178 174.659 175.800 0.062 0.000 1.224 242 F CA -0.688 57.375 58.000 0.104 0.000 1.048 242 F CB 2.002 41.090 39.000 0.146 0.000 1.339 242 F HN 0.737 nan 8.300 nan 0.000 0.514 243 Q N 5.385 125.348 119.800 0.272 0.000 2.394 243 Q HA 0.502 4.843 4.340 0.000 0.000 0.261 243 Q C -0.912 175.179 176.000 0.151 0.000 1.023 243 Q CA -0.894 55.030 55.803 0.201 0.000 0.720 243 Q CB 2.650 31.459 28.738 0.117 0.000 1.241 243 Q HN 0.399 nan 8.270 nan 0.000 0.483 244 V N 1.627 121.655 119.914 0.190 0.000 2.655 244 V HA 0.259 4.379 4.120 0.000 0.000 0.300 244 V C 1.426 177.541 176.094 0.034 0.000 1.044 244 V CA 1.241 63.609 62.300 0.114 0.000 1.095 244 V CB 0.639 32.544 31.823 0.136 0.000 0.952 244 V HN 1.116 nan 8.190 nan 0.000 0.485 245 G N 3.692 112.461 108.800 -0.052 0.000 2.205 245 G HA2 -0.277 3.683 3.960 0.000 0.000 0.261 245 G HA3 -0.277 3.683 3.960 0.000 0.000 0.261 245 G C 0.369 175.231 174.900 -0.062 0.000 0.980 245 G CA 0.284 45.357 45.100 -0.045 0.000 0.632 245 G HN 0.786 nan 8.290 nan 0.000 0.533 246 N N 0.021 118.679 118.700 -0.069 0.000 2.422 246 N HA 0.344 5.084 4.740 0.000 0.000 0.264 246 N C 0.406 175.868 175.510 -0.080 0.000 1.063 246 N CA -0.672 52.389 53.050 0.018 0.000 0.959 246 N CB 0.342 38.883 38.487 0.090 0.000 1.087 246 N HN 0.314 nan 8.380 nan 0.000 0.483 247 W N 1.752 123.053 121.300 0.002 0.000 3.239 247 W HA 0.239 4.899 4.660 0.000 0.000 0.348 247 W C 0.522 177.138 176.519 0.162 0.000 1.183 247 W CA -0.642 56.608 57.345 -0.158 0.000 1.819 247 W CB -0.044 29.279 29.460 -0.228 0.000 1.091 247 W HN 0.494 nan 8.180 nan 0.000 0.629 248 N N 2.216 121.176 118.700 0.434 0.000 2.427 248 N HA -0.077 4.663 4.740 0.000 0.000 0.269 248 N C 1.137 176.915 175.510 0.446 0.000 1.235 248 N CA 0.595 53.865 53.050 0.367 0.000 0.934 248 N CB 0.557 39.179 38.487 0.225 0.000 1.121 248 N HN 0.442 nan 8.380 nan 0.000 0.480 249 E N 3.260 123.737 120.200 0.461 0.000 2.502 249 E HA 0.017 4.367 4.350 0.000 0.000 0.194 249 E C 0.100 176.785 176.600 0.142 0.000 1.062 249 E CA 0.024 56.618 56.400 0.323 0.000 0.867 249 E CB 0.188 30.163 29.700 0.458 0.000 0.888 249 E HN 0.396 nan 8.360 nan 0.000 0.510 250 I N 2.879 123.530 120.570 0.134 0.000 2.428 250 I HA 0.098 4.268 4.170 0.000 0.000 0.289 250 I C 0.329 176.474 176.117 0.046 0.000 1.019 250 I CA -0.754 60.593 61.300 0.078 0.000 1.351 250 I CB 0.554 38.600 38.000 0.076 0.000 1.412 250 I HN 0.038 nan 8.210 nan 0.000 0.513 251 N N 5.211 123.920 118.700 0.014 0.000 2.513 251 N HA 0.043 4.783 4.740 0.000 0.000 0.268 251 N C -0.198 175.317 175.510 0.008 0.000 1.180 251 N CA -0.079 52.971 53.050 0.000 0.000 0.948 251 N CB 0.522 38.986 38.487 -0.039 0.000 1.083 251 N HN 0.620 nan 8.380 nan 0.000 0.455 252 N N 0.386 119.102 118.700 0.027 0.000 2.361 252 N HA 0.268 5.008 4.740 0.000 0.000 0.302 252 N C 0.766 176.300 175.510 0.040 0.000 1.074 252 N CA -0.802 52.267 53.050 0.030 0.000 0.850 252 N CB 1.660 40.174 38.487 0.045 0.000 1.228 252 N HN 0.514 nan 8.380 nan 0.000 0.491 253 I N 0.771 121.350 120.570 0.015 0.000 2.614 253 I HA -0.245 3.925 4.170 0.000 0.000 0.258 253 I C 1.507 177.680 176.117 0.095 0.000 1.189 253 I CA 1.228 62.541 61.300 0.022 0.000 1.462 253 I CB 0.006 37.975 38.000 -0.052 0.000 1.092 253 I HN 0.679 nan 8.210 nan 0.000 0.442 254 Q N 0.212 120.057 119.800 0.075 0.000 2.123 254 Q HA -0.194 4.146 4.340 0.000 0.000 0.199 254 Q C 1.600 177.657 176.000 0.095 0.000 0.966 254 Q CA 1.530 57.383 55.803 0.082 0.000 0.845 254 Q CB -0.108 28.667 28.738 0.062 0.000 0.907 254 Q HN 0.520 nan 8.270 nan 0.000 0.439 255 D N -0.073 120.381 120.400 0.091 0.000 2.117 255 D HA -0.159 4.481 4.640 0.000 0.000 0.197 255 D C 1.720 178.078 176.300 0.096 0.000 0.987 255 D CA 1.268 55.315 54.000 0.078 0.000 0.829 255 D CB -0.284 40.554 40.800 0.063 0.000 0.961 255 D HN 0.363 nan 8.370 nan 0.000 0.460 256 H N 0.921 120.006 119.070 0.025 0.000 2.319 256 H HA -0.077 4.479 4.556 0.000 0.000 0.299 256 H C 1.677 177.056 175.328 0.086 0.000 1.092 256 H CA 2.006 58.074 56.048 0.034 0.000 1.302 256 H CB 0.055 29.810 29.762 -0.012 0.000 1.373 256 H HN -0.045 nan 8.280 nan 0.000 0.497 257 N N -0.439 118.370 118.700 0.182 0.000 2.166 257 N HA -0.145 4.595 4.740 0.000 0.000 0.186 257 N C 2.157 177.720 175.510 0.088 0.000 1.019 257 N CA 1.854 54.987 53.050 0.139 0.000 0.856 257 N CB -0.772 37.813 38.487 0.164 0.000 0.993 257 N HN 0.698 nan 8.380 nan 0.000 0.426 258 T N -1.010 113.582 114.554 0.063 0.000 2.904 258 T HA 0.064 4.414 4.350 0.000 0.000 0.267 258 T C 2.068 176.774 174.700 0.009 0.000 1.059 258 T CA 0.486 62.610 62.100 0.040 0.000 1.137 258 T CB -0.319 68.571 68.868 0.036 0.000 0.879 258 T HN 0.104 nan 8.240 nan 0.000 0.467 259 I N -0.569 119.996 120.570 -0.009 0.000 2.202 259 I HA -0.036 4.134 4.170 0.000 0.000 0.242 259 I C 2.591 178.693 176.117 -0.025 0.000 1.091 259 I CA 1.326 62.597 61.300 -0.048 0.000 1.368 259 I CB -0.425 37.538 38.000 -0.062 0.000 1.058 259 I HN 0.429 nan 8.210 nan 0.000 0.410 260 W N 2.519 123.679 121.300 -0.234 0.000 2.355 260 W HA -0.202 4.458 4.660 0.000 0.000 0.309 260 W C 2.156 178.616 176.519 -0.099 0.000 1.206 260 W CA 1.642 58.863 57.345 -0.206 0.000 1.284 260 W CB -0.093 29.166 29.460 -0.336 0.000 1.145 260 W HN 0.182 nan 8.180 nan 0.000 0.502 261 E N -0.369 119.832 120.200 0.001 0.000 2.150 261 E HA -0.123 4.227 4.350 0.000 0.000 0.193 261 E C 2.387 178.912 176.600 -0.126 0.000 0.985 261 E CA 1.118 57.467 56.400 -0.084 0.000 0.814 261 E CB -0.661 29.059 29.700 0.035 0.000 0.752 261 E HN 0.339 nan 8.360 nan 0.000 0.466 262 G N 0.838 109.583 108.800 -0.091 0.000 2.404 262 G HA2 -0.249 3.711 3.960 0.000 0.000 0.215 262 G HA3 -0.249 3.711 3.960 0.000 0.000 0.215 262 G C 1.706 176.542 174.900 -0.107 0.000 1.174 262 G CA 0.768 45.827 45.100 -0.069 0.000 0.780 262 G HN 0.297 nan 8.290 nan 0.000 0.537 263 C N -0.343 118.853 119.300 -0.174 0.000 2.446 263 C HA -0.036 4.424 4.460 0.000 0.000 0.277 263 C C 3.003 177.842 174.990 -0.253 0.000 1.275 263 C CA 0.595 59.498 59.018 -0.192 0.000 1.727 263 C CB -1.207 26.399 27.740 -0.223 0.000 2.010 263 C HN 0.585 nan 8.230 nan 0.000 0.486 264 C N 0.811 119.847 119.300 -0.440 0.000 2.410 264 C HA -0.109 4.351 4.460 0.000 0.000 0.281 264 C C 2.970 177.836 174.990 -0.207 0.000 1.318 264 C CA 1.269 60.012 59.018 -0.457 0.000 1.776 264 C CB -1.554 25.735 27.740 -0.752 0.000 1.942 264 C HN 0.640 nan 8.230 nan 0.000 0.508 265 R N -0.418 120.000 120.500 -0.138 0.000 2.161 265 R HA -0.017 4.323 4.340 0.000 0.000 0.213 265 R C 1.988 178.291 176.300 0.004 0.000 1.055 265 R CA 0.942 57.013 56.100 -0.049 0.000 0.996 265 R CB -0.265 30.022 30.300 -0.022 0.000 0.901 265 R HN 0.495 nan 8.270 nan 0.000 0.456 266 L N 0.377 121.604 121.223 0.008 0.000 2.270 266 L HA 0.139 4.479 4.340 0.000 0.000 0.210 266 L C -0.239 176.671 176.870 0.067 0.000 1.104 266 L CA 1.424 56.307 54.840 0.072 0.000 0.804 266 L CB 0.417 42.499 42.059 0.039 0.000 0.937 266 L HN -0.030 nan 8.230 nan 0.000 0.450 267 E N -1.054 119.151 120.200 0.009 0.000 2.768 267 E HA 0.266 4.617 4.350 0.000 0.000 0.290 267 E C -2.194 174.406 176.600 0.001 0.000 1.100 267 E CA -2.066 54.355 56.400 0.035 0.000 0.768 267 E CB 1.250 30.976 29.700 0.043 0.000 1.501 267 E HN 0.003 nan 8.360 nan 0.000 0.384 268 P HA -0.112 nan 4.420 nan 0.000 0.221 268 P C 1.197 178.513 177.300 0.026 0.000 1.145 268 P CA 1.264 64.358 63.100 -0.011 0.000 0.795 268 P CB 0.112 31.807 31.700 -0.008 0.000 0.775 269 T N -3.651 110.956 114.554 0.089 0.000 3.113 269 T HA -0.032 4.318 4.350 0.000 0.000 0.263 269 T C 1.638 176.511 174.700 0.289 0.000 1.143 269 T CA 0.489 62.672 62.100 0.140 0.000 1.090 269 T CB -1.230 67.748 68.868 0.184 0.000 0.922 269 T HN 0.062 nan 8.240 nan 0.000 0.521 270 L N 0.809 122.146 121.223 0.189 0.000 2.353 270 L HA -0.044 4.296 4.340 0.000 0.000 0.220 270 L C 2.860 179.840 176.870 0.184 0.000 1.133 270 L CA 1.223 56.148 54.840 0.140 0.000 0.798 270 L CB -0.617 41.319 42.059 -0.205 0.000 0.922 270 L HN 0.391 nan 8.230 nan 0.000 0.445 271 K N 0.606 121.086 120.400 0.134 0.000 2.107 271 K HA -0.253 4.067 4.320 0.000 0.000 0.211 271 K C 0.896 177.641 176.600 0.242 0.000 1.049 271 K CA 2.129 58.521 56.287 0.175 0.000 0.927 271 K CB -0.071 32.483 32.500 0.090 0.000 0.714 271 K HN 0.374 nan 8.250 nan 0.000 0.452 272 D N 0.265 120.806 120.400 0.236 0.000 2.340 272 D HA 0.100 4.740 4.640 0.000 0.000 0.217 272 D C -0.022 176.502 176.300 0.373 0.000 1.081 272 D CA 0.202 54.343 54.000 0.235 0.000 0.842 272 D CB 0.481 41.339 40.800 0.096 0.000 0.934 272 D HN 0.323 nan 8.370 nan 0.000 0.511 273 A N 1.118 124.213 122.820 0.458 0.000 2.425 273 A HA 0.201 4.521 4.320 0.000 0.000 0.249 273 A C 0.430 178.187 177.584 0.289 0.000 1.084 273 A CA -0.140 52.134 52.037 0.394 0.000 0.781 273 A CB 0.569 19.767 19.000 0.331 0.000 1.019 273 A HN -0.083 nan 8.150 nan 0.000 0.490 274 K N 1.939 122.455 120.400 0.193 0.000 2.201 274 K HA 0.399 4.719 4.320 0.000 0.000 0.278 274 K C -0.800 175.854 176.600 0.090 0.000 1.027 274 K CA 0.024 56.381 56.287 0.117 0.000 0.909 274 K CB 1.223 33.778 32.500 0.092 0.000 1.062 274 K HN 0.608 nan 8.250 nan 0.000 0.465 275 I N 3.680 124.268 120.570 0.029 0.000 2.416 275 I HA -0.058 4.112 4.170 0.000 0.000 0.288 275 I C 1.418 177.543 176.117 0.014 0.000 1.051 275 I CA -0.134 61.173 61.300 0.011 0.000 1.375 275 I CB 1.148 39.096 38.000 -0.086 0.000 1.407 275 I HN 0.541 nan 8.210 nan 0.000 0.516 276 V N 3.136 123.075 119.914 0.041 0.000 3.565 276 V HA 0.589 4.709 4.120 0.000 0.000 0.260 276 V C 0.625 176.733 176.094 0.023 0.000 1.231 276 V CA 0.689 63.013 62.300 0.039 0.000 1.100 276 V CB 0.042 31.904 31.823 0.064 0.000 0.807 276 V HN 0.874 nan 8.190 nan 0.000 0.454 277 G N -0.538 108.260 108.800 -0.003 0.000 2.338 277 G HA2 0.509 4.469 3.960 0.000 0.000 0.295 277 G HA3 0.509 4.469 3.960 0.000 0.000 0.295 277 G C -1.926 172.781 174.900 -0.322 0.000 1.461 277 G CA -0.634 44.351 45.100 -0.192 0.000 0.817 277 G HN 0.243 nan 8.290 nan 0.000 0.556 278 E N -0.737 119.011 120.200 -0.754 0.000 2.340 278 E HA 0.632 4.982 4.350 0.000 0.000 0.273 278 E C -1.718 174.363 176.600 -0.865 0.000 0.891 278 E CA -0.664 55.437 56.400 -0.498 0.000 0.757 278 E CB 2.907 32.495 29.700 -0.186 0.000 1.231 278 E HN 0.485 nan 8.360 nan 0.000 0.439 279 Y N -0.654 119.644 120.300 -0.003 0.000 2.638 279 Y HA 0.455 5.005 4.550 0.000 0.000 0.335 279 Y C 0.032 175.901 175.900 -0.051 0.000 1.155 279 Y CA -0.863 57.223 58.100 -0.023 0.000 1.046 279 Y CB 2.321 40.763 38.460 -0.031 0.000 1.303 279 Y HN 0.541 nan 8.280 nan 0.000 0.460 280 T N -1.202 113.392 114.554 0.068 0.000 2.896 280 T HA 0.947 5.297 4.350 0.000 0.000 0.297 280 T C -0.556 174.014 174.700 -0.217 0.000 1.108 280 T CA -0.410 61.638 62.100 -0.086 0.000 1.004 280 T CB 2.065 70.852 68.868 -0.135 0.000 1.159 280 T HN 1.280 nan 8.240 nan 0.000 0.499 281 G N 0.598 109.150 108.800 -0.413 0.000 2.623 281 G HA2 0.584 4.544 3.960 0.000 0.000 0.290 281 G HA3 0.584 4.544 3.960 0.000 0.000 0.290 281 G C -1.993 172.468 174.900 -0.731 0.000 1.437 281 G CA -0.900 43.878 45.100 -0.537 0.000 0.798 281 G HN 0.578 nan 8.290 nan 0.000 0.488 282 F N 0.896 120.751 119.950 -0.158 0.000 2.361 282 F HA 0.563 5.090 4.527 0.000 0.000 0.364 282 F C 1.011 176.613 175.800 -0.330 0.000 1.117 282 F CA -0.850 56.955 58.000 -0.325 0.000 1.071 282 F CB 1.587 40.281 39.000 -0.510 0.000 1.188 282 F HN 0.098 nan 8.300 nan 0.000 0.464 283 R N 4.363 124.753 120.500 -0.183 0.000 2.537 283 R HA 0.185 4.525 4.340 0.000 0.000 0.280 283 R C -2.339 173.873 176.300 -0.146 0.000 1.058 283 R CA -1.344 54.650 56.100 -0.177 0.000 1.057 283 R CB 0.215 30.349 30.300 -0.277 0.000 0.973 283 R HN 0.269 nan 8.270 nan 0.000 0.438 284 P HA 0.046 nan 4.420 nan 0.000 0.256 284 P C -0.597 176.694 177.300 -0.015 0.000 1.689 284 P CA -0.121 62.929 63.100 -0.083 0.000 1.124 284 P CB 0.512 32.206 31.700 -0.009 0.000 1.766 285 V N 4.956 124.871 119.914 0.003 0.000 2.637 285 V HA 0.249 4.369 4.120 0.000 0.000 0.296 285 V C 0.952 177.105 176.094 0.099 0.000 1.046 285 V CA 0.418 62.781 62.300 0.104 0.000 1.066 285 V CB 0.062 31.976 31.823 0.150 0.000 0.968 285 V HN 0.533 nan 8.190 nan 0.000 0.483 286 R N 4.031 124.607 120.500 0.126 0.000 2.664 286 R HA 0.333 4.673 4.340 0.000 0.000 0.266 286 R C -2.433 173.945 176.300 0.130 0.000 1.046 286 R CA -1.081 55.081 56.100 0.104 0.000 0.885 286 R CB 2.014 32.355 30.300 0.068 0.000 1.254 286 R HN 0.403 nan 8.270 nan 0.000 0.465 287 P HA -0.098 nan 4.420 nan 0.000 0.222 287 P C -0.928 176.441 177.300 0.114 0.000 1.147 287 P CA 0.898 64.063 63.100 0.108 0.000 0.790 287 P CB 0.228 31.969 31.700 0.068 0.000 0.780 288 Q N -3.012 116.842 119.800 0.090 0.000 2.545 288 Q HA 0.330 4.670 4.340 0.000 0.000 0.273 288 Q C -1.257 174.760 176.000 0.030 0.000 0.975 288 Q CA -0.959 54.898 55.803 0.089 0.000 0.876 288 Q CB 1.082 29.853 28.738 0.055 0.000 1.472 288 Q HN -0.363 nan 8.270 nan 0.000 0.389 289 V N 1.810 121.760 119.914 0.060 0.000 2.694 289 V HA 0.020 4.140 4.120 0.000 0.000 0.306 289 V C 0.503 176.514 176.094 -0.138 0.000 1.054 289 V CA 0.370 62.605 62.300 -0.107 0.000 1.161 289 V CB 0.499 32.333 31.823 0.019 0.000 0.916 289 V HN 0.691 nan 8.190 nan 0.000 0.490 290 R N 4.754 125.028 120.500 -0.377 0.000 2.196 290 R HA 0.538 4.879 4.340 0.000 0.000 0.340 290 R C -1.216 174.919 176.300 -0.274 0.000 1.043 290 R CA -0.614 55.248 56.100 -0.396 0.000 0.883 290 R CB 0.565 30.373 30.300 -0.820 0.000 1.078 290 R HN 0.508 nan 8.270 nan 0.000 0.462 291 L N 4.959 126.145 121.223 -0.062 0.000 2.518 291 L HA 0.434 4.774 4.340 0.000 0.000 0.262 291 L C -1.729 175.182 176.870 0.069 0.000 0.982 291 L CA -0.128 54.719 54.840 0.012 0.000 0.873 291 L CB 1.279 43.331 42.059 -0.013 0.000 1.198 291 L HN 0.876 nan 8.230 nan 0.000 0.427 292 E N 3.031 123.290 120.200 0.097 0.000 2.396 292 E HA 0.417 4.767 4.350 0.000 0.000 0.280 292 E C -1.566 175.101 176.600 0.111 0.000 1.065 292 E CA -1.102 55.358 56.400 0.102 0.000 0.831 292 E CB 1.345 31.105 29.700 0.099 0.000 1.272 292 E HN 0.570 nan 8.360 nan 0.000 0.443 293 R N 0.987 121.522 120.500 0.058 0.000 2.459 293 R HA 0.385 4.725 4.340 0.000 0.000 0.281 293 R C -0.807 175.505 176.300 0.021 0.000 1.050 293 R CA -0.153 55.953 56.100 0.010 0.000 1.055 293 R CB 1.198 31.498 30.300 -0.001 0.000 1.045 293 R HN 0.708 nan 8.270 nan 0.000 0.495 294 E N 2.382 122.563 120.200 -0.030 0.000 2.335 294 E HA 0.124 4.474 4.350 0.000 0.000 0.280 294 E C -1.528 175.036 176.600 -0.061 0.000 0.918 294 E CA -0.598 55.796 56.400 -0.010 0.000 0.765 294 E CB 1.639 31.375 29.700 0.060 0.000 1.218 294 E HN 0.641 nan 8.360 nan 0.000 0.425 295 Q N 2.901 122.670 119.800 -0.051 0.000 2.214 295 Q HA 0.595 4.935 4.340 0.000 0.000 0.251 295 Q C -0.562 175.382 176.000 -0.095 0.000 0.936 295 Q CA -0.705 55.057 55.803 -0.068 0.000 0.894 295 Q CB 1.916 30.619 28.738 -0.058 0.000 1.252 295 Q HN 0.429 nan 8.270 nan 0.000 0.448 296 L N 1.795 122.951 121.223 -0.111 0.000 2.470 296 L HA 0.488 4.828 4.340 0.000 0.000 0.268 296 L C -0.693 175.987 176.870 -0.318 0.000 0.964 296 L CA -0.643 54.050 54.840 -0.243 0.000 0.839 296 L CB 2.112 44.050 42.059 -0.201 0.000 1.276 296 L HN 0.464 nan 8.230 nan 0.000 0.403 297 R N 3.030 123.274 120.500 -0.427 0.000 2.265 297 R HA 0.494 4.834 4.340 0.000 0.000 0.314 297 R C -1.370 174.592 176.300 -0.564 0.000 1.053 297 R CA -0.183 55.724 56.100 -0.323 0.000 0.931 297 R CB 0.832 31.008 30.300 -0.206 0.000 1.024 297 R HN 0.287 nan 8.270 nan 0.000 0.457 298 F N 2.141 122.101 119.950 0.017 0.000 2.824 298 F HA 0.276 4.803 4.527 0.000 0.000 0.375 298 F C 1.076 176.885 175.800 0.015 0.000 1.190 298 F CA -0.188 57.826 58.000 0.023 0.000 1.180 298 F CB 1.436 40.455 39.000 0.033 0.000 1.477 298 F HN 0.890 nan 8.300 nan 0.000 0.542 299 G N 1.520 110.393 108.800 0.123 0.000 3.274 299 G HA2 -0.320 3.640 3.960 0.000 0.000 0.313 299 G HA3 -0.320 3.640 3.960 0.000 0.000 0.313 299 G C 0.852 175.775 174.900 0.038 0.000 1.295 299 G CA 0.408 45.550 45.100 0.071 0.000 1.004 299 G HN 0.432 nan 8.290 nan 0.000 0.614 300 S N 1.334 117.063 115.700 0.047 0.000 2.506 300 S HA 0.588 5.058 4.470 0.000 0.000 0.245 300 S C 0.052 174.673 174.600 0.036 0.000 1.088 300 S CA 0.747 58.965 58.200 0.029 0.000 1.099 300 S CB 0.307 63.520 63.200 0.022 0.000 0.805 300 S HN 1.629 nan 8.310 nan 0.000 0.461 301 S N 1.283 117.016 115.700 0.056 0.000 2.677 301 S HA 0.488 4.958 4.470 0.000 0.000 0.283 301 S C -1.088 173.547 174.600 0.058 0.000 1.159 301 S CA -1.024 57.215 58.200 0.065 0.000 1.001 301 S CB 0.873 64.133 63.200 0.100 0.000 1.032 301 S HN 0.117 nan 8.310 nan 0.000 0.487 302 N N 2.132 120.844 118.700 0.021 0.000 2.499 302 N HA 0.561 5.301 4.740 0.000 0.000 0.281 302 N C -0.827 174.700 175.510 0.029 0.000 1.098 302 N CA -0.016 53.031 53.050 -0.005 0.000 0.979 302 N CB 1.543 40.015 38.487 -0.024 0.000 1.121 302 N HN 0.724 nan 8.380 nan 0.000 0.466 303 T N 1.348 115.927 114.554 0.042 0.000 2.991 303 T HA 0.219 4.569 4.350 0.000 0.000 0.303 303 T C -0.505 174.200 174.700 0.009 0.000 1.015 303 T CA -0.754 61.383 62.100 0.062 0.000 1.007 303 T CB 1.808 70.774 68.868 0.165 0.000 1.034 303 T HN 0.216 nan 8.240 nan 0.000 0.446 304 E N 1.776 121.963 120.200 -0.021 0.000 2.343 304 E HA 0.542 4.892 4.350 0.000 0.000 0.269 304 E C -0.494 176.049 176.600 -0.096 0.000 1.047 304 E CA -0.396 55.969 56.400 -0.057 0.000 0.874 304 E CB 1.794 31.465 29.700 -0.049 0.000 1.033 304 E HN 0.295 nan 8.360 nan 0.000 0.409 305 V N 3.475 123.285 119.914 -0.174 0.000 2.760 305 V HA 0.460 4.580 4.120 0.000 0.000 0.309 305 V C -0.262 175.639 176.094 -0.321 0.000 1.077 305 V CA -0.666 61.443 62.300 -0.318 0.000 0.910 305 V CB 1.907 33.389 31.823 -0.568 0.000 1.008 305 V HN 0.479 nan 8.190 nan 0.000 0.424 306 I N 3.445 123.843 120.570 -0.287 0.000 2.478 306 I HA 0.468 4.638 4.170 0.000 0.000 0.287 306 I C -0.763 175.238 176.117 -0.193 0.000 1.042 306 I CA -0.543 60.649 61.300 -0.181 0.000 1.067 306 I CB 1.915 39.889 38.000 -0.044 0.000 1.233 306 I HN 0.666 nan 8.210 nan 0.000 0.431 307 H N 4.539 123.644 119.070 0.059 0.000 2.481 307 H HA 0.419 4.975 4.556 0.000 0.000 0.339 307 H C -0.155 175.219 175.328 0.077 0.000 1.131 307 H CA -0.367 55.762 56.048 0.134 0.000 1.301 307 H CB 0.985 30.821 29.762 0.123 0.000 1.476 307 H HN 0.388 nan 8.280 nan 0.000 0.529 308 N N 2.437 121.328 118.700 0.318 0.000 2.793 308 N HA 0.092 4.832 4.740 0.000 0.000 0.251 308 N C -2.027 173.710 175.510 0.377 0.000 1.308 308 N CA -0.574 52.601 53.050 0.207 0.000 0.781 308 N CB 0.239 38.828 38.487 0.169 0.000 1.439 308 N HN 0.621 nan 8.380 nan 0.000 0.562 309 Y N -0.800 119.565 120.300 0.109 0.000 2.713 309 Y HA 0.671 5.221 4.550 0.000 0.000 0.335 309 Y C 0.583 176.340 175.900 -0.238 0.000 1.222 309 Y CA -0.683 57.453 58.100 0.060 0.000 1.061 309 Y CB 0.732 39.273 38.460 0.134 0.000 1.314 309 Y HN 0.299 nan 8.280 nan 0.000 0.453 310 G N 0.678 109.505 108.800 0.045 0.000 2.141 310 G HA2 -0.241 3.720 3.960 0.000 0.000 0.195 310 G HA3 -0.241 3.720 3.960 0.000 0.000 0.195 310 G C -0.270 174.451 174.900 -0.297 0.000 1.012 310 G CA 0.193 45.238 45.100 -0.092 0.000 0.696 310 G HN 1.092 nan 8.290 nan 0.000 0.508 311 H N 0.322 119.324 119.070 -0.113 0.000 2.556 311 H HA 0.412 4.968 4.556 0.000 0.000 0.268 311 H C 2.240 177.077 175.328 -0.818 0.000 0.996 311 H CA 1.257 57.040 56.048 -0.441 0.000 1.157 311 H CB 0.005 29.597 29.762 -0.284 0.000 1.355 311 H HN 1.242 nan 8.280 nan 0.000 0.597 312 G N 0.650 109.278 108.800 -0.287 0.000 2.602 312 G HA2 -0.380 3.580 3.960 0.000 0.000 0.306 312 G HA3 -0.380 3.580 3.960 0.000 0.000 0.306 312 G C 1.382 176.236 174.900 -0.076 0.000 1.301 312 G CA 0.170 45.213 45.100 -0.096 0.000 0.974 312 G HN 0.595 nan 8.290 nan 0.000 0.547 313 G N -0.579 108.376 108.800 0.257 0.000 3.332 313 G HA2 0.436 4.397 3.960 0.000 0.000 0.242 313 G HA3 0.436 4.397 3.960 0.000 0.000 0.242 313 G C 0.521 175.538 174.900 0.196 0.000 1.276 313 G CA 1.350 46.662 45.100 0.353 0.000 0.988 313 G HN 1.528 nan 8.290 nan 0.000 0.517 314 Y N -4.403 115.879 120.300 -0.031 0.000 2.863 314 Y HA 0.409 4.959 4.550 0.000 0.000 0.254 314 Y C 1.520 177.385 175.900 -0.057 0.000 1.124 314 Y CA -0.878 57.133 58.100 -0.149 0.000 1.203 314 Y CB -0.124 38.135 38.460 -0.336 0.000 1.269 314 Y HN -0.077 nan 8.280 nan 0.000 0.586 315 G N 1.731 110.477 108.800 -0.090 0.000 2.422 315 G HA2 -0.175 3.785 3.960 0.000 0.000 0.218 315 G HA3 -0.175 3.785 3.960 0.000 0.000 0.218 315 G C 1.328 176.246 174.900 0.029 0.000 1.146 315 G CA 1.388 46.447 45.100 -0.068 0.000 0.769 315 G HN 0.443 nan 8.290 nan 0.000 0.547 316 L N 0.286 121.523 121.223 0.024 0.000 2.056 316 L HA -0.051 4.289 4.340 0.000 0.000 0.207 316 L C 3.121 180.129 176.870 0.231 0.000 1.078 316 L CA 1.427 56.321 54.840 0.089 0.000 0.749 316 L CB -0.764 41.292 42.059 -0.005 0.000 0.901 316 L HN 0.130 nan 8.230 nan 0.000 0.433 317 T N -0.381 114.172 114.554 -0.002 0.000 2.897 317 T HA -0.169 4.181 4.350 0.000 0.000 0.271 317 T C 1.610 176.322 174.700 0.019 0.000 1.084 317 T CA 1.370 63.291 62.100 -0.298 0.000 1.123 317 T CB 0.039 68.479 68.868 -0.713 0.000 0.865 317 T HN 0.287 nan 8.240 nan 0.000 0.496 318 I N 0.281 120.973 120.570 0.203 0.000 4.442 318 I HA 0.083 4.253 4.170 0.000 0.000 0.331 318 I C 2.113 178.349 176.117 0.198 0.000 1.364 318 I CA -0.169 61.298 61.300 0.278 0.000 1.207 318 I CB 0.203 38.433 38.000 0.382 0.000 1.298 318 I HN 0.296 nan 8.210 nan 0.000 0.463 319 H N 0.445 119.592 119.070 0.128 0.000 2.394 319 H HA -0.318 4.238 4.556 0.000 0.000 0.297 319 H C 1.796 177.195 175.328 0.118 0.000 1.113 319 H CA 1.934 58.016 56.048 0.056 0.000 1.277 319 H CB -0.954 28.881 29.762 0.122 0.000 1.370 319 H HN 0.639 nan 8.280 nan 0.000 0.506 320 W N 2.706 123.564 121.300 -0.737 0.000 2.418 320 W HA -0.054 4.606 4.660 0.000 0.000 0.292 320 W C 2.514 178.869 176.519 -0.273 0.000 1.213 320 W CA 1.412 58.439 57.345 -0.529 0.000 1.283 320 W CB -0.294 28.775 29.460 -0.652 0.000 1.119 320 W HN 0.372 nan 8.180 nan 0.000 0.542 321 G N 0.357 109.099 108.800 -0.097 0.000 2.418 321 G HA2 -0.310 3.650 3.960 0.000 0.000 0.217 321 G HA3 -0.310 3.650 3.960 0.000 0.000 0.217 321 G C 1.450 175.939 174.900 -0.684 0.000 1.158 321 G CA 1.459 46.463 45.100 -0.160 0.000 0.771 321 G HN 0.325 nan 8.290 nan 0.000 0.545 322 C N 0.992 119.874 119.300 -0.698 0.000 2.429 322 C HA 0.198 4.658 4.460 0.000 0.000 0.277 322 C C 3.536 178.209 174.990 -0.528 0.000 1.262 322 C CA 0.666 59.207 59.018 -0.795 0.000 1.733 322 C CB -1.024 26.455 27.740 -0.434 0.000 2.010 322 C HN 0.568 nan 8.230 nan 0.000 0.483 323 A N 0.597 123.134 122.820 -0.470 0.000 1.940 323 A HA -0.126 4.194 4.320 0.000 0.000 0.219 323 A C 2.140 179.406 177.584 -0.529 0.000 1.176 323 A CA 1.537 53.294 52.037 -0.468 0.000 0.631 323 A CB -0.612 18.035 19.000 -0.588 0.000 0.814 323 A HN 0.638 nan 8.150 nan 0.000 0.446 324 L N -1.202 119.623 121.223 -0.663 0.000 2.056 324 L HA -0.185 4.155 4.340 0.000 0.000 0.207 324 L C 2.679 179.402 176.870 -0.245 0.000 1.078 324 L CA 1.744 56.307 54.840 -0.462 0.000 0.749 324 L CB -0.515 41.302 42.059 -0.403 0.000 0.901 324 L HN 0.435 nan 8.230 nan 0.000 0.433 325 E N 0.244 120.274 120.200 -0.283 0.000 2.085 325 E HA -0.181 4.169 4.350 0.000 0.000 0.194 325 E C 2.096 178.640 176.600 -0.094 0.000 0.994 325 E CA 1.321 57.634 56.400 -0.144 0.000 0.801 325 E CB -0.166 29.376 29.700 -0.264 0.000 0.743 325 E HN 0.181 nan 8.360 nan 0.000 0.453 326 V N 0.734 120.557 119.914 -0.152 0.000 2.407 326 V HA -0.276 3.844 4.120 0.000 0.000 0.248 326 V C 2.340 178.444 176.094 0.018 0.000 1.055 326 V CA 1.768 64.029 62.300 -0.065 0.000 1.049 326 V CB -0.958 30.808 31.823 -0.095 0.000 0.662 326 V HN 0.454 nan 8.190 nan 0.000 0.455 327 A N -0.192 122.626 122.820 -0.002 0.000 1.940 327 A HA -0.292 4.028 4.320 0.000 0.000 0.219 327 A C 2.341 180.095 177.584 0.284 0.000 1.176 327 A CA 2.280 54.419 52.037 0.170 0.000 0.631 327 A CB -0.482 18.567 19.000 0.083 0.000 0.814 327 A HN 0.559 nan 8.150 nan 0.000 0.446 328 K N -0.189 120.296 120.400 0.142 0.000 2.026 328 K HA -0.079 4.241 4.320 0.000 0.000 0.208 328 K C 1.878 178.549 176.600 0.119 0.000 1.048 328 K CA 1.499 57.868 56.287 0.136 0.000 0.929 328 K CB -0.337 32.213 32.500 0.084 0.000 0.713 328 K HN 0.480 nan 8.250 nan 0.000 0.439 329 L N 0.139 121.419 121.223 0.095 0.000 2.083 329 L HA -0.157 4.183 4.340 0.000 0.000 0.209 329 L C 2.463 179.371 176.870 0.064 0.000 1.083 329 L CA 1.033 55.913 54.840 0.066 0.000 0.752 329 L CB -0.521 41.572 42.059 0.056 0.000 0.899 329 L HN 0.218 nan 8.230 nan 0.000 0.433 330 F N 1.214 121.128 119.950 -0.061 0.000 2.216 330 F HA -0.095 4.432 4.527 0.000 0.000 0.300 330 F C 2.191 177.857 175.800 -0.223 0.000 1.085 330 F CA 1.252 59.163 58.000 -0.148 0.000 1.326 330 F CB -0.483 38.417 39.000 -0.167 0.000 1.027 330 F HN -0.033 nan 8.300 nan 0.000 0.497 331 G N 0.384 109.161 108.800 -0.038 0.000 2.446 331 G HA2 -0.276 3.684 3.960 0.000 0.000 0.217 331 G HA3 -0.276 3.684 3.960 0.000 0.000 0.217 331 G C 1.780 176.580 174.900 -0.165 0.000 1.168 331 G CA 0.889 45.936 45.100 -0.090 0.000 0.771 331 G HN 0.337 nan 8.290 nan 0.000 0.551 332 K N -0.059 120.286 120.400 -0.092 0.000 2.063 332 K HA -0.045 4.275 4.320 0.000 0.000 0.208 332 K C 2.543 179.046 176.600 -0.162 0.000 1.048 332 K CA 1.142 57.373 56.287 -0.093 0.000 0.928 332 K CB -0.438 32.033 32.500 -0.049 0.000 0.713 332 K HN 0.199 nan 8.250 nan 0.000 0.442 333 V N 2.065 121.843 119.914 -0.227 0.000 2.469 333 V HA -0.242 3.878 4.120 0.000 0.000 0.251 333 V C 2.157 178.047 176.094 -0.341 0.000 1.064 333 V CA 1.580 63.718 62.300 -0.269 0.000 1.066 333 V CB -0.433 31.191 31.823 -0.331 0.000 0.667 333 V HN 0.298 nan 8.190 nan 0.000 0.461 334 L N 0.215 121.159 121.223 -0.465 0.000 2.109 334 L HA -0.137 4.203 4.340 0.000 0.000 0.207 334 L C 2.691 179.427 176.870 -0.223 0.000 1.086 334 L CA 1.818 56.413 54.840 -0.409 0.000 0.760 334 L CB -0.680 41.083 42.059 -0.494 0.000 0.910 334 L HN 0.546 nan 8.230 nan 0.000 0.437 335 E N 0.456 120.555 120.200 -0.168 0.000 2.208 335 E HA -0.213 4.137 4.350 0.000 0.000 0.193 335 E C 1.542 178.088 176.600 -0.090 0.000 0.988 335 E CA 0.937 57.277 56.400 -0.100 0.000 0.828 335 E CB -0.147 29.515 29.700 -0.063 0.000 0.763 335 E HN 0.565 nan 8.360 nan 0.000 0.478 336 E N 1.109 121.246 120.200 -0.105 0.000 2.072 336 E HA -0.065 4.285 4.350 0.000 0.000 0.190 336 E C 2.034 178.583 176.600 -0.085 0.000 0.982 336 E CA 0.637 56.987 56.400 -0.083 0.000 0.803 336 E CB -0.059 29.590 29.700 -0.084 0.000 0.755 336 E HN 0.247 nan 8.360 nan 0.000 0.453 337 R N 0.916 121.349 120.500 -0.111 0.000 2.339 337 R HA 0.037 4.377 4.340 0.000 0.000 0.199 337 R C 0.009 176.258 176.300 -0.085 0.000 1.018 337 R CA 0.125 56.165 56.100 -0.099 0.000 1.036 337 R CB -0.184 30.043 30.300 -0.121 0.000 0.899 337 R HN 0.130 nan 8.270 nan 0.000 0.473 338 N N 0.700 119.351 118.700 -0.082 0.000 2.754 338 N HA -0.174 4.566 4.740 0.000 0.000 0.248 338 N C -0.443 175.028 175.510 -0.065 0.000 1.093 338 N CA 1.228 54.240 53.050 -0.063 0.000 0.699 338 N CB -1.238 37.221 38.487 -0.046 0.000 1.016 338 N HN 0.257 nan 8.380 nan 0.000 0.552 339 L N 0.000 121.169 121.223 -0.090 0.000 2.949 339 L HA 0.000 4.340 4.340 0.000 0.000 0.249 339 L CA 0.000 54.786 54.840 -0.090 0.000 0.813 339 L CB 0.000 42.028 42.059 -0.051 0.000 0.961 339 L HN 0.000 nan 8.230 nan 0.000 0.502