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 2r3i_1_A DATA FIRST_RESID 1 DATA SEQUENCE MENFQKVEKI GEGTYGVVYK ARNKLTGEVV ALKKIRXXXX XXXVPSTAIR DATA SEQUENCE EISLLKELNH PNIVKLLDVI HTENKLYLVF EFLHQDLKKF MDASALTGIP DATA SEQUENCE LPLIKSYLFQ LLQGLAFCHS HRVLHRDLKP QNLLINTEGA IKLADFGLAR DATA SEQUENCE AFGVPVRTYT HEVVTLWYRA PEILLGXKYY STAVDIWSLG CIFAEMVTRR DATA SEQUENCE ALFPGDSEID QLFRIFRTLG TPDEVVWPGV TSMPDYKPSF PKWARQDFSK DATA SEQUENCE VVPPLDEDGR SLLSQMLHYD PNKRISAKAA LAHPFFQDVT KPVPHLRL 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 0.000 176.283 176.300 -0.028 0.000 1.140 1 M CA 0.000 55.226 55.300 -0.123 0.000 0.988 1 M CB 0.000 32.374 32.600 -0.376 0.000 1.302 2 E N -0.307 119.866 120.200 -0.045 0.000 2.409 2 E HA -0.070 4.283 4.350 0.005 0.000 0.198 2 E C 0.387 176.935 176.600 -0.087 0.000 1.024 2 E CA 0.966 57.333 56.400 -0.055 0.000 0.861 2 E CB -0.524 29.145 29.700 -0.052 0.000 0.788 2 E HN 0.591 nan 8.360 nan 0.000 0.521 3 N N -0.104 118.525 118.700 -0.118 0.000 2.398 3 N HA 0.078 4.821 4.740 0.005 0.000 0.188 3 N C -0.708 174.443 175.510 -0.598 0.000 1.122 3 N CA 0.316 53.167 53.050 -0.332 0.000 0.866 3 N CB 0.171 38.408 38.487 -0.417 0.000 0.970 3 N HN 0.082 nan 8.380 nan 0.000 0.462 4 F N 0.369 120.259 119.950 -0.102 0.000 2.540 4 F HA 0.309 4.839 4.527 0.004 0.000 0.317 4 F C 0.294 176.032 175.800 -0.103 0.000 1.104 4 F CA -1.011 56.931 58.000 -0.098 0.000 0.913 4 F CB 1.859 40.790 39.000 -0.114 0.000 1.170 4 F HN -0.258 nan 8.300 nan 0.000 0.450 5 Q N 4.069 123.922 119.800 0.089 0.000 2.347 5 Q HA 0.360 4.703 4.340 0.005 0.000 0.262 5 Q C -1.108 174.909 176.000 0.029 0.000 0.980 5 Q CA -0.810 55.008 55.803 0.024 0.000 0.867 5 Q CB 1.097 29.833 28.738 -0.004 0.000 1.242 5 Q HN 0.591 nan 8.270 nan 0.000 0.453 6 K N 2.621 123.006 120.400 -0.024 0.000 2.368 6 K HA 0.079 4.402 4.320 0.005 0.000 0.282 6 K C 0.354 176.983 176.600 0.048 0.000 1.035 6 K CA -0.282 55.989 56.287 -0.026 0.000 0.973 6 K CB 1.328 33.681 32.500 -0.244 0.000 0.957 6 K HN 0.495 nan 8.250 nan 0.000 0.474 7 V N 2.158 122.129 119.914 0.096 0.000 2.521 7 V HA -0.051 4.072 4.120 0.005 0.000 0.239 7 V C 0.343 176.508 176.094 0.118 0.000 1.053 7 V CA 0.999 63.340 62.300 0.069 0.000 1.073 7 V CB -0.241 31.584 31.823 0.003 0.000 0.746 7 V HN 0.977 nan 8.190 nan 0.000 0.476 8 E N -0.403 119.907 120.200 0.183 0.000 2.396 8 E HA 0.305 4.658 4.350 0.005 0.000 0.280 8 E C -1.033 175.588 176.600 0.036 0.000 1.065 8 E CA -0.872 55.615 56.400 0.145 0.000 0.831 8 E CB 1.475 31.213 29.700 0.064 0.000 1.272 8 E HN 0.095 nan 8.360 nan 0.000 0.443 9 K N 2.372 122.646 120.400 -0.209 0.000 2.322 9 K HA 0.264 4.587 4.320 0.005 0.000 0.283 9 K C 0.606 177.074 176.600 -0.220 0.000 1.042 9 K CA -0.200 55.746 56.287 -0.569 0.000 0.958 9 K CB 0.443 32.641 32.500 -0.503 0.000 0.984 9 K HN 0.643 nan 8.250 nan 0.000 0.473 10 I N 0.412 120.880 120.570 -0.171 0.000 4.081 10 I HA 0.453 4.626 4.170 0.005 0.000 0.333 10 I C 0.299 176.386 176.117 -0.051 0.000 1.413 10 I CA -0.527 60.747 61.300 -0.044 0.000 1.110 10 I CB 0.747 38.782 38.000 0.057 0.000 1.082 10 I HN 0.665 nan 8.210 nan 0.000 0.402 11 G N 1.222 109.971 108.800 -0.086 0.000 2.340 11 G HA2 0.220 4.183 3.960 0.005 0.000 0.300 11 G HA3 0.220 4.183 3.960 0.005 0.000 0.300 11 G C -1.913 172.976 174.900 -0.018 0.000 1.488 11 G CA -0.815 44.256 45.100 -0.047 0.000 0.878 11 G HN 0.227 nan 8.290 nan 0.000 0.618 12 E N 0.238 120.455 120.200 0.028 0.000 2.141 12 E HA 0.528 4.881 4.350 0.005 0.000 0.259 12 E C 0.526 177.208 176.600 0.137 0.000 0.883 12 E CA -0.670 55.824 56.400 0.156 0.000 0.744 12 E CB 2.104 31.845 29.700 0.069 0.000 1.150 12 E HN 0.718 nan 8.360 nan 0.000 0.420 13 G N 1.377 110.267 108.800 0.151 0.000 2.557 13 G HA2 0.086 4.049 3.960 0.005 0.000 0.292 13 G HA3 0.086 4.049 3.960 0.005 0.000 0.292 13 G C 0.884 175.801 174.900 0.027 0.000 1.237 13 G CA -0.336 44.790 45.100 0.044 0.000 0.978 13 G HN 0.348 nan 8.290 nan 0.000 0.498 14 T N -0.373 114.076 114.554 -0.175 0.000 2.699 14 T HA -0.175 4.177 4.350 0.005 0.000 0.268 14 T C 1.704 176.159 174.700 -0.408 0.000 1.036 14 T CA 1.984 63.839 62.100 -0.409 0.000 1.147 14 T CB -0.320 68.044 68.868 -0.839 0.000 0.862 14 T HN 0.472 nan 8.240 nan 0.000 0.446 15 Y N 0.571 120.878 120.300 0.011 0.000 2.458 15 Y HA 0.509 5.062 4.550 0.005 0.000 0.254 15 Y C 1.426 177.098 175.900 -0.380 0.000 1.120 15 Y CA -0.264 57.762 58.100 -0.122 0.000 1.282 15 Y CB 0.449 38.801 38.460 -0.179 0.000 1.109 15 Y HN 0.348 nan 8.280 nan 0.000 0.526 16 G N -0.876 107.592 108.800 -0.553 0.000 2.315 16 G HA2 0.251 4.213 3.960 0.005 0.000 0.294 16 G HA3 0.251 4.213 3.960 0.005 0.000 0.294 16 G C -1.760 172.631 174.900 -0.848 0.000 1.300 16 G CA -0.681 43.621 45.100 -1.329 0.000 0.843 16 G HN -0.104 nan 8.290 nan 0.000 0.527 17 V N -0.509 119.067 119.914 -0.563 0.000 2.843 17 V HA 0.543 4.666 4.120 0.005 0.000 0.305 17 V C 0.111 176.217 176.094 0.021 0.000 1.065 17 V CA -0.100 62.164 62.300 -0.060 0.000 1.116 17 V CB 1.246 33.151 31.823 0.136 0.000 0.968 17 V HN 0.825 nan 8.190 nan 0.000 0.487 18 V N 7.165 127.076 119.914 -0.005 0.000 2.448 18 V HA 0.490 4.613 4.120 0.005 0.000 0.295 18 V C -0.919 175.157 176.094 -0.031 0.000 1.025 18 V CA -0.544 61.786 62.300 0.051 0.000 0.859 18 V CB 1.414 33.252 31.823 0.025 0.000 0.988 18 V HN 0.832 nan 8.190 nan 0.000 0.431 19 Y N 2.507 122.847 120.300 0.066 0.000 2.509 19 Y HA 0.499 5.051 4.550 0.004 0.000 0.341 19 Y C 0.291 176.237 175.900 0.076 0.000 1.038 19 Y CA -0.820 57.317 58.100 0.061 0.000 1.089 19 Y CB 1.944 40.426 38.460 0.037 0.000 1.241 19 Y HN 0.505 nan 8.280 nan 0.000 0.468 20 K N 2.002 122.529 120.400 0.211 0.000 2.205 20 K HA 0.792 5.115 4.320 0.005 0.000 0.279 20 K C -1.159 175.480 176.600 0.063 0.000 1.027 20 K CA -0.192 56.136 56.287 0.069 0.000 0.932 20 K CB 0.529 32.980 32.500 -0.082 0.000 1.032 20 K HN 0.779 nan 8.250 nan 0.000 0.466 21 A N 3.910 126.735 122.820 0.009 0.000 2.566 21 A HA 0.590 4.913 4.320 0.005 0.000 0.292 21 A C -1.463 176.160 177.584 0.066 0.000 1.112 21 A CA -0.911 51.159 52.037 0.056 0.000 0.707 21 A CB 1.564 20.610 19.000 0.076 0.000 1.302 21 A HN 0.810 nan 8.150 nan 0.000 0.409 22 R N 1.107 121.674 120.500 0.111 0.000 2.534 22 R HA 0.296 4.639 4.340 0.005 0.000 0.301 22 R C -0.927 175.425 176.300 0.087 0.000 0.961 22 R CA -0.669 55.478 56.100 0.079 0.000 0.871 22 R CB 1.059 31.360 30.300 0.002 0.000 1.170 22 R HN 0.815 nan 8.270 nan 0.000 0.446 23 N N 3.824 122.533 118.700 0.015 0.000 2.416 23 N HA -0.034 4.709 4.740 0.005 0.000 0.271 23 N C 0.119 175.480 175.510 -0.248 0.000 1.245 23 N CA 0.506 53.359 53.050 -0.327 0.000 0.940 23 N CB 0.870 39.214 38.487 -0.238 0.000 1.175 23 N HN 0.635 nan 8.380 nan 0.000 0.483 24 K N 2.711 122.941 120.400 -0.283 0.000 2.293 24 K HA -0.142 4.181 4.320 0.005 0.000 0.204 24 K C 1.244 177.752 176.600 -0.154 0.000 1.045 24 K CA 1.120 57.301 56.287 -0.175 0.000 0.933 24 K CB 0.242 32.643 32.500 -0.165 0.000 0.736 24 K HN 0.536 nan 8.250 nan 0.000 0.463 25 L N -0.416 120.689 121.223 -0.196 0.000 2.035 25 L HA -0.085 4.258 4.340 0.005 0.000 0.207 25 L C 2.627 179.435 176.870 -0.103 0.000 1.173 25 L CA 1.267 56.023 54.840 -0.140 0.000 0.852 25 L CB -1.347 40.620 42.059 -0.152 0.000 0.946 25 L HN 0.178 nan 8.230 nan 0.000 0.483 26 T N -1.707 112.789 114.554 -0.098 0.000 2.869 26 T HA -0.121 4.232 4.350 0.005 0.000 0.270 26 T C 1.477 176.150 174.700 -0.045 0.000 1.082 26 T CA 1.156 63.221 62.100 -0.058 0.000 1.123 26 T CB -0.618 68.225 68.868 -0.042 0.000 0.856 26 T HN 0.787 nan 8.240 nan 0.000 0.499 27 G N 0.940 109.705 108.800 -0.058 0.000 2.176 27 G HA2 -0.291 3.672 3.960 0.005 0.000 0.253 27 G HA3 -0.291 3.672 3.960 0.005 0.000 0.253 27 G C -0.145 174.747 174.900 -0.014 0.000 0.979 27 G CA 0.275 45.353 45.100 -0.037 0.000 0.641 27 G HN 0.903 nan 8.290 nan 0.000 0.530 28 E N 0.322 120.522 120.200 -0.001 0.000 2.452 28 E HA 0.328 4.680 4.350 0.005 0.000 0.261 28 E C 0.247 176.876 176.600 0.048 0.000 0.987 28 E CA -0.155 56.266 56.400 0.035 0.000 0.926 28 E CB 0.543 30.279 29.700 0.060 0.000 0.934 28 E HN 0.152 nan 8.360 nan 0.000 0.452 29 V N 6.060 125.990 119.914 0.026 0.000 2.407 29 V HA 0.309 4.432 4.120 0.005 0.000 0.278 29 V C 0.136 176.244 176.094 0.024 0.000 1.037 29 V CA -0.286 61.987 62.300 -0.044 0.000 0.900 29 V CB 0.994 32.718 31.823 -0.166 0.000 0.983 29 V HN 0.555 nan 8.190 nan 0.000 0.459 30 V N 2.441 122.382 119.914 0.046 0.000 3.160 30 V HA 1.031 5.153 4.120 0.005 0.000 0.310 30 V C -0.191 176.016 176.094 0.188 0.000 1.181 30 V CA -1.052 61.342 62.300 0.156 0.000 1.047 30 V CB 2.019 33.925 31.823 0.138 0.000 1.068 30 V HN 0.967 nan 8.190 nan 0.000 0.441 31 A N 2.023 125.015 122.820 0.288 0.000 2.292 31 A HA 0.860 5.182 4.320 0.005 0.000 0.319 31 A C -0.667 177.038 177.584 0.201 0.000 1.206 31 A CA -0.652 51.559 52.037 0.291 0.000 0.835 31 A CB 0.592 19.772 19.000 0.300 0.000 1.164 31 A HN 0.934 nan 8.150 nan 0.000 0.505 32 L N 2.433 123.746 121.223 0.151 0.000 2.322 32 L HA 0.485 4.827 4.340 0.005 0.000 0.281 32 L C -0.152 176.834 176.870 0.192 0.000 1.014 32 L CA -0.436 54.456 54.840 0.086 0.000 0.815 32 L CB 1.883 43.924 42.059 -0.030 0.000 1.247 32 L HN 0.677 nan 8.230 nan 0.000 0.421 33 K N 3.744 124.266 120.400 0.204 0.000 2.450 33 K HA 0.338 4.660 4.320 0.005 0.000 0.257 33 K C -0.871 175.787 176.600 0.097 0.000 0.953 33 K CA -0.815 55.581 56.287 0.182 0.000 0.844 33 K CB 2.727 35.383 32.500 0.259 0.000 1.103 33 K HN 0.392 nan 8.250 nan 0.000 0.429 34 K N 4.086 124.499 120.400 0.022 0.000 2.249 34 K HA 0.227 4.550 4.320 0.005 0.000 0.280 34 K C -0.443 175.999 176.600 -0.263 0.000 1.033 34 K CA -0.463 55.716 56.287 -0.181 0.000 0.946 34 K CB 0.600 33.003 32.500 -0.161 0.000 1.005 34 K HN 0.453 nan 8.250 nan 0.000 0.469 35 I N 3.816 124.154 120.570 -0.386 0.000 2.328 35 I HA 0.427 4.600 4.170 0.005 0.000 0.287 35 I C 0.595 176.465 176.117 -0.412 0.000 1.012 35 I CA 0.110 61.141 61.300 -0.448 0.000 1.195 35 I CB 0.222 37.778 38.000 -0.741 0.000 1.350 35 I HN 0.898 nan 8.210 nan 0.000 0.464 45 P HA 0.256 nan 4.420 nan 0.000 0.266 45 P C 1.000 178.326 177.300 0.044 0.000 1.195 45 P CA 0.142 63.269 63.100 0.045 0.000 0.768 45 P CB 0.780 32.505 31.700 0.041 0.000 0.838 46 S N 1.139 116.865 115.700 0.043 0.000 2.383 46 S HA -0.171 4.302 4.470 0.005 0.000 0.229 46 S C 1.839 176.452 174.600 0.021 0.000 1.030 46 S CA 1.915 60.138 58.200 0.038 0.000 1.002 46 S CB -0.887 62.333 63.200 0.033 0.000 0.829 46 S HN 0.824 nan 8.310 nan 0.000 0.467 47 T N 0.651 115.215 114.554 0.017 0.000 2.788 47 T HA 0.005 4.358 4.350 0.005 0.000 0.268 47 T C 1.876 176.570 174.700 -0.011 0.000 1.044 47 T CA 1.169 63.272 62.100 0.004 0.000 1.139 47 T CB -0.525 68.347 68.868 0.007 0.000 0.867 47 T HN 0.349 nan 8.240 nan 0.000 0.454 48 A N 1.819 124.643 122.820 0.005 0.000 1.898 48 A HA 0.133 4.456 4.320 0.005 0.000 0.216 48 A C 2.424 179.992 177.584 -0.026 0.000 1.181 48 A CA 1.140 53.173 52.037 -0.006 0.000 0.620 48 A CB -0.630 18.443 19.000 0.122 0.000 0.819 48 A HN 0.473 nan 8.150 nan 0.000 0.442 49 I N 0.017 120.585 120.570 -0.003 0.000 2.163 49 I HA -0.229 3.944 4.170 0.005 0.000 0.243 49 I C 2.567 178.672 176.117 -0.021 0.000 1.085 49 I CA 1.492 62.785 61.300 -0.012 0.000 1.347 49 I CB -1.303 36.706 38.000 0.013 0.000 1.044 49 I HN 0.377 nan 8.210 nan 0.000 0.408 50 R N 0.378 120.868 120.500 -0.017 0.000 2.081 50 R HA -0.212 4.131 4.340 0.005 0.000 0.235 50 R C 2.199 178.474 176.300 -0.042 0.000 1.131 50 R CA 1.404 57.492 56.100 -0.020 0.000 0.960 50 R CB -0.313 29.980 30.300 -0.012 0.000 0.856 50 R HN 0.287 nan 8.270 nan 0.000 0.436 51 E N 1.154 121.315 120.200 -0.066 0.000 2.051 51 E HA -0.146 4.207 4.350 0.005 0.000 0.192 51 E C 1.833 178.365 176.600 -0.114 0.000 0.991 51 E CA 1.166 57.510 56.400 -0.094 0.000 0.799 51 E CB -0.071 29.547 29.700 -0.137 0.000 0.748 51 E HN 0.112 nan 8.360 nan 0.000 0.449 52 I N 0.532 121.016 120.570 -0.143 0.000 2.286 52 I HA -0.199 3.974 4.170 0.005 0.000 0.248 52 I C 2.208 178.282 176.117 -0.072 0.000 1.115 52 I CA 1.136 62.357 61.300 -0.131 0.000 1.392 52 I CB -1.202 36.732 38.000 -0.110 0.000 1.065 52 I HN 0.081 nan 8.210 nan 0.000 0.418 53 S N 1.064 116.733 115.700 -0.052 0.000 2.383 53 S HA -0.122 4.351 4.470 0.005 0.000 0.229 53 S C 2.073 176.654 174.600 -0.032 0.000 1.030 53 S CA 1.097 59.277 58.200 -0.034 0.000 1.002 53 S CB -0.320 62.869 63.200 -0.019 0.000 0.829 53 S HN 0.394 nan 8.310 nan 0.000 0.467 54 L N 0.945 122.147 121.223 -0.036 0.000 2.201 54 L HA -0.023 4.320 4.340 0.005 0.000 0.212 54 L C 1.876 178.726 176.870 -0.033 0.000 1.105 54 L CA 0.729 55.549 54.840 -0.032 0.000 0.775 54 L CB -0.511 41.529 42.059 -0.031 0.000 0.913 54 L HN 0.311 nan 8.230 nan 0.000 0.440 55 L N -0.486 120.719 121.223 -0.030 0.000 2.362 55 L HA -0.156 4.187 4.340 0.005 0.000 0.219 55 L C 2.307 179.175 176.870 -0.002 0.000 1.134 55 L CA 0.825 55.661 54.840 -0.006 0.000 0.807 55 L CB -0.439 41.627 42.059 0.011 0.000 0.927 55 L HN 0.223 nan 8.230 nan 0.000 0.447 56 K N 0.258 120.645 120.400 -0.021 0.000 2.360 56 K HA -0.132 4.190 4.320 0.005 0.000 0.201 56 K C 1.322 177.915 176.600 -0.011 0.000 1.046 56 K CA 0.932 57.206 56.287 -0.022 0.000 0.945 56 K CB 0.050 32.532 32.500 -0.030 0.000 0.750 56 K HN 0.434 nan 8.250 nan 0.000 0.464 57 E N 0.317 120.508 120.200 -0.014 0.000 2.481 57 E HA -0.004 4.349 4.350 0.005 0.000 0.198 57 E C -0.197 176.404 176.600 0.003 0.000 1.027 57 E CA -0.097 56.297 56.400 -0.011 0.000 0.900 57 E CB 0.364 30.050 29.700 -0.024 0.000 0.993 57 E HN 0.019 nan 8.360 nan 0.000 0.482 58 L N 2.810 124.044 121.223 0.018 0.000 2.423 58 L HA 0.164 4.507 4.340 0.005 0.000 0.249 58 L C -0.959 176.017 176.870 0.177 0.000 1.276 58 L CA -0.059 54.850 54.840 0.115 0.000 1.199 58 L CB -0.372 41.711 42.059 0.039 0.000 1.407 58 L HN -0.154 nan 8.230 nan 0.000 0.410 59 N N 2.345 121.087 118.700 0.070 0.000 2.421 59 N HA 0.401 5.144 4.740 0.005 0.000 0.285 59 N C -1.130 174.090 175.510 -0.482 0.000 1.027 59 N CA -0.401 52.572 53.050 -0.129 0.000 0.918 59 N CB 1.345 39.782 38.487 -0.083 0.000 1.152 59 N HN 0.549 nan 8.380 nan 0.000 0.485 60 H N 0.682 119.420 119.070 -0.553 0.000 3.094 60 H HA 0.298 4.857 4.556 0.004 0.000 0.346 60 H C -2.212 172.910 175.328 -0.343 0.000 1.238 60 H CA -1.032 54.609 56.048 -0.679 0.000 1.209 60 H CB 1.895 30.978 29.762 -1.132 0.000 1.911 60 H HN 0.210 nan 8.280 nan 0.000 0.540 61 P HA -0.026 nan 4.420 nan 0.000 0.222 61 P C -0.193 177.035 177.300 -0.119 0.000 1.147 61 P CA 1.242 64.133 63.100 -0.349 0.000 0.790 61 P CB 0.197 31.662 31.700 -0.392 0.000 0.780 62 N N -1.255 117.515 118.700 0.118 0.000 2.251 62 N HA 0.113 4.856 4.740 0.005 0.000 0.217 62 N C -0.426 175.118 175.510 0.056 0.000 1.124 62 N CA -0.041 53.066 53.050 0.095 0.000 0.843 62 N CB 0.330 38.872 38.487 0.091 0.000 1.024 62 N HN 0.019 nan 8.380 nan 0.000 0.501 63 I N 1.383 121.982 120.570 0.048 0.000 2.436 63 I HA 0.244 4.417 4.170 0.005 0.000 0.289 63 I C 0.131 176.275 176.117 0.044 0.000 1.010 63 I CA -0.972 60.349 61.300 0.034 0.000 1.098 63 I CB 1.582 39.576 38.000 -0.010 0.000 1.266 63 I HN -0.247 nan 8.210 nan 0.000 0.434 64 V N 6.332 126.282 119.914 0.061 0.000 2.557 64 V HA -0.044 4.079 4.120 0.005 0.000 0.301 64 V C 0.935 177.143 176.094 0.190 0.000 1.026 64 V CA -0.110 62.235 62.300 0.074 0.000 1.137 64 V CB 0.175 31.990 31.823 -0.014 0.000 0.917 64 V HN 0.671 nan 8.190 nan 0.000 0.484 65 K N 4.397 124.897 120.400 0.167 0.000 2.379 65 K HA 0.201 4.524 4.320 0.005 0.000 0.284 65 K C -0.435 176.305 176.600 0.233 0.000 1.044 65 K CA -0.687 55.693 56.287 0.154 0.000 0.974 65 K CB 0.543 33.087 32.500 0.074 0.000 0.962 65 K HN 0.520 nan 8.250 nan 0.000 0.474 66 L N 6.994 128.294 121.223 0.127 0.000 2.342 66 L HA 0.124 4.466 4.340 0.005 0.000 0.285 66 L C 0.382 177.166 176.870 -0.143 0.000 1.095 66 L CA 0.385 55.122 54.840 -0.172 0.000 0.843 66 L CB 0.406 42.366 42.059 -0.165 0.000 1.201 66 L HN 0.822 nan 8.230 nan 0.000 0.445 67 L N 3.088 124.210 121.223 -0.168 0.000 2.102 67 L HA 0.222 4.564 4.340 0.005 0.000 0.202 67 L C 0.258 177.083 176.870 -0.075 0.000 1.076 67 L CA 0.592 55.390 54.840 -0.070 0.000 0.761 67 L CB -0.146 41.905 42.059 -0.015 0.000 0.921 67 L HN 0.612 nan 8.230 nan 0.000 0.444 68 D N -2.158 118.165 120.400 -0.128 0.000 2.671 68 D HA 0.385 5.028 4.640 0.005 0.000 0.273 68 D C -1.425 174.809 176.300 -0.110 0.000 1.264 68 D CA -0.250 53.704 54.000 -0.077 0.000 0.788 68 D CB 3.350 44.150 40.800 0.000 0.000 1.324 68 D HN -0.375 nan 8.370 nan 0.000 0.424 69 V N 1.470 121.357 119.914 -0.045 0.000 2.588 69 V HA 0.541 4.664 4.120 0.005 0.000 0.304 69 V C -0.167 175.957 176.094 0.051 0.000 1.042 69 V CA -0.590 61.698 62.300 -0.019 0.000 0.877 69 V CB 1.802 33.616 31.823 -0.015 0.000 0.996 69 V HN 0.362 nan 8.190 nan 0.000 0.425 70 I N 4.310 124.941 120.570 0.102 0.000 2.406 70 I HA 0.495 4.668 4.170 0.005 0.000 0.290 70 I C -0.958 175.331 176.117 0.287 0.000 0.999 70 I CA -0.509 60.896 61.300 0.175 0.000 1.124 70 I CB 1.601 39.693 38.000 0.153 0.000 1.289 70 I HN 0.639 nan 8.210 nan 0.000 0.441 71 H N 4.912 124.049 119.070 0.113 0.000 3.092 71 H HA 0.527 5.085 4.556 0.004 0.000 0.308 71 H C -1.391 173.986 175.328 0.083 0.000 1.047 71 H CA -0.778 55.322 56.048 0.087 0.000 1.466 71 H CB 1.136 30.923 29.762 0.042 0.000 1.597 71 H HN 0.632 nan 8.280 nan 0.000 0.512 72 T N 1.734 116.382 114.554 0.157 0.000 2.916 72 T HA 0.322 4.675 4.350 0.005 0.000 0.298 72 T C -0.242 174.475 174.700 0.028 0.000 1.031 72 T CA -0.931 61.189 62.100 0.034 0.000 0.993 72 T CB 1.708 70.624 68.868 0.080 0.000 1.045 72 T HN 0.592 nan 8.240 nan 0.000 0.454 73 E N 1.988 122.164 120.200 -0.041 0.000 2.539 73 E HA -0.311 4.042 4.350 0.005 0.000 0.253 73 E C -0.157 176.436 176.600 -0.011 0.000 1.145 73 E CA 0.399 56.788 56.400 -0.018 0.000 0.738 73 E CB -2.026 27.688 29.700 0.023 0.000 1.308 73 E HN 0.843 nan 8.360 nan 0.000 0.409 74 N N -1.264 117.393 118.700 -0.072 0.000 2.741 74 N HA -0.156 4.587 4.740 0.005 0.000 0.251 74 N C -0.378 175.211 175.510 0.132 0.000 1.112 74 N CA 1.372 54.444 53.050 0.037 0.000 0.750 74 N CB -0.396 38.107 38.487 0.027 0.000 1.119 74 N HN 0.221 nan 8.380 nan 0.000 0.561 75 K N 0.991 121.469 120.400 0.131 0.000 2.221 75 K HA 0.507 4.830 4.320 0.005 0.000 0.258 75 K C -0.546 176.035 176.600 -0.032 0.000 0.944 75 K CA -0.790 55.487 56.287 -0.016 0.000 0.823 75 K CB 1.423 33.921 32.500 -0.002 0.000 1.113 75 K HN 0.159 nan 8.250 nan 0.000 0.431 76 L N 4.603 125.609 121.223 -0.362 0.000 2.322 76 L HA 0.498 4.841 4.340 0.005 0.000 0.281 76 L C -1.651 174.859 176.870 -0.601 0.000 1.014 76 L CA -0.393 54.236 54.840 -0.353 0.000 0.815 76 L CB 0.840 42.652 42.059 -0.411 0.000 1.247 76 L HN 0.478 nan 8.230 nan 0.000 0.421 77 Y N 4.891 125.150 120.300 -0.067 0.000 2.425 77 Y HA 0.631 5.183 4.550 0.004 0.000 0.344 77 Y C -0.663 175.180 175.900 -0.094 0.000 0.969 77 Y CA -0.884 57.167 58.100 -0.080 0.000 1.052 77 Y CB 1.642 40.045 38.460 -0.094 0.000 1.215 77 Y HN 0.364 nan 8.280 nan 0.000 0.451 78 L N 3.714 124.967 121.223 0.051 0.000 2.317 78 L HA 0.740 5.083 4.340 0.005 0.000 0.281 78 L C -0.854 175.924 176.870 -0.154 0.000 1.024 78 L CA -1.234 53.550 54.840 -0.094 0.000 0.810 78 L CB 1.602 43.631 42.059 -0.049 0.000 1.240 78 L HN 0.338 nan 8.230 nan 0.000 0.427 79 V N 2.953 122.673 119.914 -0.323 0.000 2.384 79 V HA 0.473 4.596 4.120 0.005 0.000 0.287 79 V C -0.537 175.355 176.094 -0.337 0.000 1.020 79 V CA -0.365 61.781 62.300 -0.256 0.000 0.850 79 V CB 1.300 32.986 31.823 -0.229 0.000 0.987 79 V HN 0.395 nan 8.190 nan 0.000 0.436 80 F N 1.344 121.304 119.950 0.017 0.000 2.579 80 F HA 0.447 4.977 4.527 0.004 0.000 0.324 80 F C 0.580 176.421 175.800 0.067 0.000 1.058 80 F CA -0.933 57.093 58.000 0.043 0.000 0.944 80 F CB 1.465 40.493 39.000 0.046 0.000 1.245 80 F HN 0.556 nan 8.300 nan 0.000 0.477 81 E N 1.820 122.188 120.200 0.280 0.000 2.481 81 E HA -0.066 4.287 4.350 0.005 0.000 0.263 81 E C -1.350 175.376 176.600 0.210 0.000 0.992 81 E CA -0.040 56.481 56.400 0.202 0.000 0.938 81 E CB 0.479 30.262 29.700 0.139 0.000 0.933 81 E HN 0.468 nan 8.360 nan 0.000 0.453 82 F N 4.801 124.776 119.950 0.042 0.000 2.404 82 F HA 0.417 4.946 4.527 0.003 0.000 0.339 82 F C -1.247 174.519 175.800 -0.056 0.000 1.105 82 F CA -0.662 57.326 58.000 -0.021 0.000 1.087 82 F CB 0.626 39.588 39.000 -0.063 0.000 1.143 82 F HN 0.370 nan 8.300 nan 0.000 0.491 83 L N 5.630 126.295 121.223 -0.932 0.000 2.354 83 L HA 0.340 4.683 4.340 0.005 0.000 0.269 83 L C 0.312 176.518 176.870 -1.107 0.000 1.005 83 L CA -0.447 53.961 54.840 -0.718 0.000 0.819 83 L CB 1.908 43.758 42.059 -0.348 0.000 1.311 83 L HN 0.644 nan 8.230 nan 0.000 0.423 84 H N -0.522 118.249 119.070 -0.497 0.000 2.502 84 H HA 0.166 4.725 4.556 0.004 0.000 0.283 84 H C 0.023 175.254 175.328 -0.162 0.000 1.015 84 H CA 0.667 56.568 56.048 -0.245 0.000 1.298 84 H CB 0.423 30.194 29.762 0.016 0.000 1.411 84 H HN 0.497 nan 8.280 nan 0.000 0.556 85 Q N 0.514 120.260 119.800 -0.089 0.000 2.482 85 Q HA 0.208 4.550 4.340 0.005 0.000 0.286 85 Q C -1.661 174.282 176.000 -0.096 0.000 1.007 85 Q CA -1.052 54.723 55.803 -0.046 0.000 0.801 85 Q CB 1.924 30.670 28.738 0.013 0.000 1.455 85 Q HN 0.250 nan 8.270 nan 0.000 0.398 86 D N 0.961 121.329 120.400 -0.055 0.000 2.384 86 D HA 0.155 4.798 4.640 0.005 0.000 0.250 86 D C 0.444 176.739 176.300 -0.009 0.000 1.029 86 D CA -0.690 53.268 54.000 -0.069 0.000 0.990 86 D CB 0.764 41.521 40.800 -0.073 0.000 1.175 86 D HN 0.484 nan 8.370 nan 0.000 0.532 87 L N 0.095 121.299 121.223 -0.032 0.000 2.217 87 L HA 0.018 4.361 4.340 0.005 0.000 0.211 87 L C 2.051 178.990 176.870 0.114 0.000 1.107 87 L CA 1.624 56.495 54.840 0.050 0.000 0.783 87 L CB -0.707 41.339 42.059 -0.021 0.000 0.919 87 L HN 0.621 nan 8.230 nan 0.000 0.442 88 K N -0.108 120.323 120.400 0.052 0.000 2.026 88 K HA -0.274 4.049 4.320 0.005 0.000 0.208 88 K C 2.289 178.936 176.600 0.078 0.000 1.048 88 K CA 1.877 58.200 56.287 0.059 0.000 0.929 88 K CB -0.135 32.380 32.500 0.025 0.000 0.713 88 K HN 0.313 nan 8.250 nan 0.000 0.439 89 K N -0.315 120.133 120.400 0.080 0.000 2.097 89 K HA -0.168 4.155 4.320 0.005 0.000 0.206 89 K C 2.038 178.718 176.600 0.133 0.000 1.049 89 K CA 1.333 57.672 56.287 0.087 0.000 0.933 89 K CB -0.256 32.292 32.500 0.079 0.000 0.717 89 K HN 0.132 nan 8.250 nan 0.000 0.442 90 F N 1.225 121.192 119.950 0.028 0.000 2.186 90 F HA -0.069 4.460 4.527 0.004 0.000 0.299 90 F C 1.938 177.778 175.800 0.066 0.000 1.090 90 F CA 1.364 59.396 58.000 0.054 0.000 1.307 90 F CB -0.032 39.016 39.000 0.080 0.000 1.019 90 F HN 0.000 nan 8.300 nan 0.000 0.489 91 M N -0.339 119.297 119.600 0.061 0.000 2.175 91 M HA -0.185 4.297 4.480 0.005 0.000 0.264 91 M C 1.661 177.924 176.300 -0.062 0.000 1.063 91 M CA 1.547 56.833 55.300 -0.025 0.000 1.119 91 M CB -0.531 32.111 32.600 0.070 0.000 1.377 91 M HN -0.006 nan 8.290 nan 0.000 0.415 92 D N 0.662 121.052 120.400 -0.017 0.000 2.117 92 D HA -0.086 4.557 4.640 0.005 0.000 0.197 92 D C 1.908 178.176 176.300 -0.053 0.000 0.987 92 D CA 1.541 55.531 54.000 -0.016 0.000 0.829 92 D CB -0.112 40.696 40.800 0.012 0.000 0.961 92 D HN 0.319 nan 8.370 nan 0.000 0.460 93 A N -0.011 122.759 122.820 -0.084 0.000 2.014 93 A HA -0.037 4.286 4.320 0.005 0.000 0.218 93 A C 2.109 179.594 177.584 -0.166 0.000 1.163 93 A CA 1.058 53.035 52.037 -0.100 0.000 0.652 93 A CB -0.033 18.922 19.000 -0.074 0.000 0.808 93 A HN 0.109 nan 8.150 nan 0.000 0.449 94 S N -0.413 115.121 115.700 -0.277 0.000 2.577 94 S HA 0.370 4.843 4.470 0.005 0.000 0.219 94 S C 1.714 176.222 174.600 -0.155 0.000 0.962 94 S CA 0.341 58.369 58.200 -0.287 0.000 0.921 94 S CB 0.210 63.104 63.200 -0.510 0.000 0.789 94 S HN 0.701 nan 8.310 nan 0.000 0.497 95 A N 1.614 124.370 122.820 -0.107 0.000 2.015 95 A HA 0.058 4.381 4.320 0.005 0.000 0.219 95 A C 1.922 179.475 177.584 -0.053 0.000 1.163 95 A CA 0.822 52.819 52.037 -0.066 0.000 0.646 95 A CB -0.412 18.561 19.000 -0.045 0.000 0.806 95 A HN 0.444 nan 8.150 nan 0.000 0.448 96 L N -1.062 120.131 121.223 -0.051 0.000 2.056 96 L HA -0.107 4.236 4.340 0.005 0.000 0.207 96 L C 2.619 179.466 176.870 -0.038 0.000 1.078 96 L CA 2.253 57.070 54.840 -0.038 0.000 0.749 96 L CB -0.792 41.248 42.059 -0.032 0.000 0.901 96 L HN 0.555 nan 8.230 nan 0.000 0.433 97 T N -1.827 112.700 114.554 -0.045 0.000 2.971 97 T HA 0.321 4.674 4.350 0.005 0.000 0.252 97 T C 0.699 175.375 174.700 -0.040 0.000 1.022 97 T CA 0.614 62.691 62.100 -0.038 0.000 0.980 97 T CB 0.175 69.022 68.868 -0.035 0.000 1.044 97 T HN 0.537 nan 8.240 nan 0.000 0.501 98 G N 1.428 110.195 108.800 -0.054 0.000 2.733 98 G HA2 -0.135 3.828 3.960 0.005 0.000 0.686 98 G HA3 -0.135 3.828 3.960 0.005 0.000 0.686 98 G C -0.567 174.306 174.900 -0.045 0.000 1.373 98 G CA -0.504 44.567 45.100 -0.048 0.000 0.838 98 G HN 0.568 nan 8.290 nan 0.000 0.588 99 I N 2.584 123.139 120.570 -0.025 0.000 2.533 99 I HA 0.171 4.343 4.170 0.005 0.000 0.284 99 I C -1.468 174.674 176.117 0.042 0.000 1.109 99 I CA -1.371 59.943 61.300 0.023 0.000 1.412 99 I CB 0.775 38.852 38.000 0.128 0.000 1.396 99 I HN 0.243 nan 8.210 nan 0.000 0.543 100 P HA -0.050 nan 4.420 nan 0.000 0.266 100 P C 0.578 177.898 177.300 0.033 0.000 1.195 100 P CA -0.286 62.828 63.100 0.022 0.000 0.768 100 P CB 0.648 32.355 31.700 0.012 0.000 0.838 101 L N 6.828 128.074 121.223 0.039 0.000 2.043 101 L HA -0.134 4.209 4.340 0.005 0.000 0.212 101 L C -0.931 175.951 176.870 0.021 0.000 1.075 101 L CA 2.602 57.482 54.840 0.067 0.000 0.752 101 L CB -1.951 40.153 42.059 0.074 0.000 0.891 101 L HN 0.418 nan 8.230 nan 0.000 0.432 102 P HA -0.162 nan 4.420 nan 0.000 0.218 102 P C 1.846 179.099 177.300 -0.078 0.000 1.148 102 P CA 1.103 64.162 63.100 -0.067 0.000 0.822 102 P CB -0.039 31.623 31.700 -0.062 0.000 0.784 103 L N -0.951 120.219 121.223 -0.088 0.000 2.095 103 L HA -0.019 4.324 4.340 0.005 0.000 0.204 103 L C 2.156 178.892 176.870 -0.224 0.000 1.080 103 L CA 1.470 56.175 54.840 -0.225 0.000 0.759 103 L CB -1.113 40.815 42.059 -0.218 0.000 0.914 103 L HN -0.148 nan 8.230 nan 0.000 0.439 104 I N -0.265 120.302 120.570 -0.005 0.000 2.163 104 I HA -0.365 3.808 4.170 0.005 0.000 0.243 104 I C 2.558 178.788 176.117 0.188 0.000 1.085 104 I CA 1.762 63.159 61.300 0.162 0.000 1.347 104 I CB -0.449 37.711 38.000 0.267 0.000 1.044 104 I HN 0.326 nan 8.210 nan 0.000 0.408 105 K N 0.615 121.095 120.400 0.134 0.000 2.026 105 K HA -0.227 4.096 4.320 0.005 0.000 0.208 105 K C 2.383 179.108 176.600 0.209 0.000 1.048 105 K CA 1.916 58.282 56.287 0.132 0.000 0.929 105 K CB -0.147 32.244 32.500 -0.182 0.000 0.713 105 K HN 0.148 nan 8.250 nan 0.000 0.439 106 S N -0.468 115.282 115.700 0.083 0.000 2.359 106 S HA -0.174 4.299 4.470 0.005 0.000 0.224 106 S C 1.959 176.732 174.600 0.288 0.000 1.035 106 S CA 1.119 59.401 58.200 0.138 0.000 1.018 106 S CB -0.413 62.790 63.200 0.006 0.000 0.876 106 S HN 0.400 nan 8.310 nan 0.000 0.448 107 Y N 1.117 121.488 120.300 0.119 0.000 2.145 107 Y HA -0.005 4.548 4.550 0.005 0.000 0.286 107 Y C 2.345 178.293 175.900 0.079 0.000 1.145 107 Y CA 0.654 58.801 58.100 0.079 0.000 1.148 107 Y CB -1.330 37.173 38.460 0.072 0.000 0.981 107 Y HN 0.311 nan 8.280 nan 0.000 0.507 108 L N -0.703 120.690 121.223 0.283 0.000 2.046 108 L HA -0.214 4.128 4.340 0.005 0.000 0.208 108 L C 2.283 179.233 176.870 0.134 0.000 1.077 108 L CA 1.508 56.451 54.840 0.171 0.000 0.747 108 L CB -1.194 40.911 42.059 0.076 0.000 0.896 108 L HN 0.136 nan 8.230 nan 0.000 0.432 109 F N 0.250 120.160 119.950 -0.066 0.000 2.095 109 F HA -0.272 4.258 4.527 0.004 0.000 0.298 109 F C 2.464 178.129 175.800 -0.225 0.000 1.104 109 F CA 2.111 59.841 58.000 -0.450 0.000 1.232 109 F CB -0.419 38.340 39.000 -0.402 0.000 0.987 109 F HN 0.240 nan 8.300 nan 0.000 0.475 110 Q N 0.089 119.837 119.800 -0.087 0.000 2.079 110 Q HA -0.171 4.172 4.340 0.005 0.000 0.200 110 Q C 2.371 178.287 176.000 -0.140 0.000 0.974 110 Q CA 1.906 57.619 55.803 -0.149 0.000 0.840 110 Q CB -0.348 28.403 28.738 0.022 0.000 0.898 110 Q HN 0.468 nan 8.270 nan 0.000 0.430 111 L N 0.337 121.517 121.223 -0.071 0.000 2.046 111 L HA -0.214 4.129 4.340 0.005 0.000 0.208 111 L C 2.299 179.110 176.870 -0.099 0.000 1.077 111 L CA 0.919 55.721 54.840 -0.064 0.000 0.747 111 L CB -0.411 41.633 42.059 -0.025 0.000 0.896 111 L HN 0.244 nan 8.230 nan 0.000 0.432 112 L N -0.805 120.339 121.223 -0.131 0.000 2.083 112 L HA -0.243 4.099 4.340 0.005 0.000 0.209 112 L C 2.717 179.456 176.870 -0.219 0.000 1.083 112 L CA 1.266 56.019 54.840 -0.144 0.000 0.752 112 L CB -0.435 41.535 42.059 -0.147 0.000 0.899 112 L HN 0.347 nan 8.230 nan 0.000 0.433 113 Q N -0.516 119.096 119.800 -0.314 0.000 2.084 113 Q HA -0.151 4.192 4.340 0.005 0.000 0.202 113 Q C 2.317 178.076 176.000 -0.401 0.000 0.978 113 Q CA 1.433 57.049 55.803 -0.313 0.000 0.844 113 Q CB -0.384 28.181 28.738 -0.288 0.000 0.898 113 Q HN 0.614 nan 8.270 nan 0.000 0.426 114 G N 0.876 109.469 108.800 -0.344 0.000 2.418 114 G HA2 -0.218 3.745 3.960 0.005 0.000 0.217 114 G HA3 -0.218 3.745 3.960 0.005 0.000 0.217 114 G C 1.403 176.077 174.900 -0.378 0.000 1.158 114 G CA 0.470 45.324 45.100 -0.411 0.000 0.771 114 G HN 0.161 nan 8.290 nan 0.000 0.545 115 L N 0.595 121.655 121.223 -0.271 0.000 2.017 115 L HA -0.076 4.267 4.340 0.005 0.000 0.208 115 L C 3.451 180.019 176.870 -0.502 0.000 1.073 115 L CA 1.078 55.664 54.840 -0.422 0.000 0.745 115 L CB -0.520 41.369 42.059 -0.283 0.000 0.894 115 L HN 0.322 nan 8.230 nan 0.000 0.432 116 A N -0.032 122.631 122.820 -0.260 0.000 1.908 116 A HA -0.290 4.033 4.320 0.005 0.000 0.218 116 A C 2.169 179.678 177.584 -0.125 0.000 1.181 116 A CA 1.779 53.739 52.037 -0.129 0.000 0.627 116 A CB -0.857 18.093 19.000 -0.083 0.000 0.818 116 A HN 0.418 nan 8.150 nan 0.000 0.445 117 F N 0.545 120.297 119.950 -0.331 0.000 2.075 117 F HA -0.232 4.297 4.527 0.004 0.000 0.297 117 F C 2.489 178.211 175.800 -0.130 0.000 1.113 117 F CA 1.807 59.658 58.000 -0.249 0.000 1.218 117 F CB -0.751 37.963 39.000 -0.477 0.000 0.984 117 F HN 0.304 nan 8.300 nan 0.000 0.472 118 C N 0.289 119.395 119.300 -0.323 0.000 2.432 118 C HA -0.199 4.264 4.460 0.005 0.000 0.277 118 C C 2.648 177.607 174.990 -0.052 0.000 1.249 118 C CA 1.521 60.331 59.018 -0.346 0.000 1.725 118 C CB -1.896 25.367 27.740 -0.794 0.000 2.028 118 C HN 0.562 nan 8.230 nan 0.000 0.477 119 H N 0.979 120.013 119.070 -0.061 0.000 2.456 119 H HA -0.132 4.427 4.556 0.004 0.000 0.296 119 H C 2.426 177.703 175.328 -0.085 0.000 1.079 119 H CA 1.365 57.414 56.048 0.002 0.000 1.322 119 H CB -0.057 29.733 29.762 0.048 0.000 1.388 119 H HN 0.625 nan 8.280 nan 0.000 0.538 120 S N 0.277 115.930 115.700 -0.078 0.000 2.474 120 S HA -0.161 4.312 4.470 0.005 0.000 0.235 120 S C 1.169 175.530 174.600 -0.399 0.000 0.997 120 S CA 1.110 59.163 58.200 -0.246 0.000 0.949 120 S CB -0.242 62.754 63.200 -0.341 0.000 0.766 120 S HN 0.548 nan 8.310 nan 0.000 0.517 121 H N 0.756 119.704 119.070 -0.203 0.000 2.520 121 H HA 0.453 5.011 4.556 0.005 0.000 0.284 121 H C 0.178 175.466 175.328 -0.067 0.000 1.037 121 H CA -0.354 55.595 56.048 -0.166 0.000 1.168 121 H CB 0.334 29.941 29.762 -0.259 0.000 1.497 121 H HN 0.029 nan 8.280 nan 0.000 0.547 122 R N -0.366 120.165 120.500 0.052 0.000 3.641 122 R HA -0.122 4.221 4.340 0.005 0.000 0.286 122 R C -1.035 175.333 176.300 0.114 0.000 1.153 122 R CA 0.242 56.382 56.100 0.066 0.000 0.775 122 R CB -2.889 27.426 30.300 0.024 0.000 1.215 122 R HN 0.147 nan 8.270 nan 0.000 0.474 123 V N 1.426 121.449 119.914 0.182 0.000 2.427 123 V HA 0.446 4.569 4.120 0.005 0.000 0.286 123 V C 0.719 177.098 176.094 0.475 0.000 1.034 123 V CA -0.734 61.714 62.300 0.246 0.000 0.893 123 V CB 1.895 33.839 31.823 0.201 0.000 0.982 123 V HN 0.038 nan 8.190 nan 0.000 0.452 124 L N 3.257 124.708 121.223 0.380 0.000 2.334 124 L HA 0.521 4.864 4.340 0.005 0.000 0.270 124 L C 1.104 178.018 176.870 0.073 0.000 1.018 124 L CA -0.121 54.932 54.840 0.355 0.000 0.811 124 L CB 1.129 43.312 42.059 0.207 0.000 1.271 124 L HN 0.668 nan 8.230 nan 0.000 0.443 125 H N 1.203 120.011 119.070 -0.436 0.000 2.316 125 H HA 0.144 4.703 4.556 0.004 0.000 0.314 125 H C 1.261 176.455 175.328 -0.223 0.000 1.057 125 H CA 1.500 57.103 56.048 -0.741 0.000 1.402 125 H CB 0.598 29.658 29.762 -1.170 0.000 1.443 125 H HN 0.568 nan 8.280 nan 0.000 0.559 126 R N -0.243 120.344 120.500 0.145 0.000 3.590 126 R HA -0.182 4.161 4.340 0.005 0.000 0.463 126 R C -0.680 175.713 176.300 0.155 0.000 0.657 126 R CA 1.503 57.686 56.100 0.139 0.000 1.512 126 R CB -1.486 28.895 30.300 0.136 0.000 2.154 126 R HN 0.449 nan 8.270 nan 0.000 0.409 127 D N 0.539 121.137 120.400 0.329 0.000 2.952 127 D HA 0.291 4.934 4.640 0.005 0.000 0.373 127 D C -0.289 175.977 176.300 -0.056 0.000 1.360 127 D CA -0.216 53.885 54.000 0.169 0.000 0.788 127 D CB 0.221 41.121 40.800 0.167 0.000 1.192 127 D HN 0.183 nan 8.370 nan 0.000 0.462 128 L N 1.625 122.648 121.223 -0.332 0.000 2.485 128 L HA 0.233 4.576 4.340 0.005 0.000 0.275 128 L C 0.685 177.324 176.870 -0.385 0.000 1.207 128 L CA 0.559 55.072 54.840 -0.545 0.000 0.855 128 L CB 0.397 42.211 42.059 -0.409 0.000 1.114 128 L HN 0.181 nan 8.230 nan 0.000 0.485 129 K N 1.721 121.847 120.400 -0.458 0.000 2.658 129 K HA 0.370 4.693 4.320 0.005 0.000 0.293 129 K C -2.834 173.503 176.600 -0.439 0.000 1.026 129 K CA -1.531 54.360 56.287 -0.660 0.000 0.871 129 K CB 1.215 33.487 32.500 -0.380 0.000 1.524 129 K HN -0.069 nan 8.250 nan 0.000 0.400 130 P HA -0.223 nan 4.420 nan 0.000 0.218 130 P C 1.291 178.509 177.300 -0.136 0.000 1.148 130 P CA 1.377 64.366 63.100 -0.186 0.000 0.822 130 P CB 0.193 31.851 31.700 -0.070 0.000 0.784 131 Q N 0.242 119.964 119.800 -0.130 0.000 2.224 131 Q HA -0.156 4.187 4.340 0.005 0.000 0.203 131 Q C 0.860 176.791 176.000 -0.115 0.000 0.970 131 Q CA 1.444 57.186 55.803 -0.102 0.000 0.865 131 Q CB -0.360 28.325 28.738 -0.088 0.000 0.922 131 Q HN 0.272 nan 8.270 nan 0.000 0.445 132 N N -0.671 117.946 118.700 -0.138 0.000 2.251 132 N HA 0.111 4.853 4.740 0.005 0.000 0.217 132 N C -0.749 174.677 175.510 -0.140 0.000 1.124 132 N CA 0.008 52.986 53.050 -0.121 0.000 0.843 132 N CB 0.208 38.659 38.487 -0.059 0.000 1.024 132 N HN 0.117 nan 8.380 nan 0.000 0.501 133 L N 1.070 122.196 121.223 -0.160 0.000 2.280 133 L HA 0.489 4.832 4.340 0.005 0.000 0.287 133 L C -0.556 176.203 176.870 -0.185 0.000 1.023 133 L CA -0.694 54.044 54.840 -0.170 0.000 0.819 133 L CB 1.254 43.205 42.059 -0.180 0.000 1.212 133 L HN 0.001 nan 8.230 nan 0.000 0.420 134 L N 5.261 126.367 121.223 -0.196 0.000 2.334 134 L HA 0.679 5.022 4.340 0.005 0.000 0.276 134 L C -0.219 176.504 176.870 -0.245 0.000 1.014 134 L CA -0.778 53.937 54.840 -0.209 0.000 0.815 134 L CB 2.170 44.108 42.059 -0.203 0.000 1.268 134 L HN 0.557 nan 8.230 nan 0.000 0.428 135 I N -0.386 120.039 120.570 -0.243 0.000 2.892 135 I HA 0.671 4.844 4.170 0.005 0.000 0.306 135 I C -1.015 175.009 176.117 -0.155 0.000 1.078 135 I CA -0.663 60.480 61.300 -0.260 0.000 1.032 135 I CB 2.220 39.995 38.000 -0.375 0.000 1.229 135 I HN 0.648 nan 8.210 nan 0.000 0.435 136 N N 0.629 119.263 118.700 -0.111 0.000 2.890 136 N HA 0.361 5.103 4.740 0.005 0.000 0.317 136 N C 0.488 175.967 175.510 -0.052 0.000 1.355 136 N CA -0.170 52.851 53.050 -0.048 0.000 0.803 136 N CB 0.639 39.120 38.487 -0.010 0.000 1.465 136 N HN 0.727 nan 8.380 nan 0.000 0.591 137 T N -3.490 111.040 114.554 -0.039 0.000 3.113 137 T HA 0.030 4.382 4.350 0.005 0.000 0.263 137 T C 0.404 175.094 174.700 -0.016 0.000 1.143 137 T CA 0.721 62.797 62.100 -0.040 0.000 1.090 137 T CB -0.271 68.565 68.868 -0.054 0.000 0.922 137 T HN 0.509 nan 8.240 nan 0.000 0.521 138 E N 0.986 121.182 120.200 -0.007 0.000 2.479 138 E HA 0.248 4.601 4.350 0.005 0.000 0.193 138 E C 1.676 178.288 176.600 0.020 0.000 1.049 138 E CA 0.520 56.924 56.400 0.006 0.000 0.870 138 E CB -0.000 29.703 29.700 0.005 0.000 0.944 138 E HN 0.701 nan 8.360 nan 0.000 0.492 139 G N 1.190 110.010 108.800 0.032 0.000 2.175 139 G HA2 -0.273 3.690 3.960 0.005 0.000 0.244 139 G HA3 -0.273 3.690 3.960 0.005 0.000 0.244 139 G C 0.507 175.502 174.900 0.158 0.000 0.982 139 G CA 0.154 45.304 45.100 0.084 0.000 0.641 139 G HN 0.532 nan 8.290 nan 0.000 0.527 140 A N -0.400 122.462 122.820 0.070 0.000 2.322 140 A HA 0.841 5.164 4.320 0.005 0.000 0.269 140 A C 0.067 177.616 177.584 -0.059 0.000 1.094 140 A CA 0.210 52.267 52.037 0.033 0.000 0.807 140 A CB 0.942 19.934 19.000 -0.014 0.000 1.047 140 A HN 1.407 nan 8.150 nan 0.000 0.487 141 I N 0.074 120.570 120.570 -0.123 0.000 2.647 141 I HA 0.558 4.731 4.170 0.005 0.000 0.295 141 I C -0.973 175.047 176.117 -0.161 0.000 1.078 141 I CA -0.619 60.507 61.300 -0.289 0.000 1.048 141 I CB 1.874 39.506 38.000 -0.614 0.000 1.239 141 I HN 0.714 nan 8.210 nan 0.000 0.421 142 K N 6.675 126.981 120.400 -0.156 0.000 2.469 142 K HA 0.527 4.850 4.320 0.005 0.000 0.254 142 K C -1.703 174.858 176.600 -0.065 0.000 0.939 142 K CA -0.827 55.411 56.287 -0.082 0.000 0.812 142 K CB 2.596 35.056 32.500 -0.066 0.000 1.301 142 K HN 0.394 nan 8.250 nan 0.000 0.433 143 L N 2.033 123.265 121.223 0.015 0.000 2.290 143 L HA 0.422 4.764 4.340 0.005 0.000 0.284 143 L C 0.069 177.009 176.870 0.115 0.000 1.078 143 L CA -0.221 54.671 54.840 0.087 0.000 0.815 143 L CB 1.324 43.550 42.059 0.277 0.000 1.162 143 L HN 0.691 nan 8.230 nan 0.000 0.435 144 A N 1.705 124.550 122.820 0.042 0.000 2.312 144 A HA 0.614 4.937 4.320 0.005 0.000 0.328 144 A C 0.079 177.705 177.584 0.069 0.000 1.158 144 A CA -0.392 51.613 52.037 -0.053 0.000 0.821 144 A CB 0.535 19.424 19.000 -0.185 0.000 1.170 144 A HN 0.851 nan 8.150 nan 0.000 0.490 145 D N -1.212 119.134 120.400 -0.090 0.000 3.068 145 D HA -0.158 4.485 4.640 0.005 0.000 0.218 145 D C -0.413 175.755 176.300 -0.220 0.000 1.145 145 D CA 1.105 55.069 54.000 -0.061 0.000 0.896 145 D CB -2.026 38.774 40.800 0.001 0.000 1.105 145 D HN 0.434 nan 8.370 nan 0.000 0.423 146 F N 0.808 120.685 119.950 -0.121 0.000 2.608 146 F HA 0.336 4.866 4.527 0.005 0.000 0.380 146 F C 1.998 177.722 175.800 -0.128 0.000 1.083 146 F CA 2.208 60.121 58.000 -0.144 0.000 1.266 146 F CB 0.625 39.672 39.000 0.078 0.000 1.076 146 F HN 0.217 nan 8.300 nan 0.000 0.574 147 G N 3.882 112.680 108.800 -0.004 0.000 2.234 147 G HA2 -0.319 3.644 3.960 0.005 0.000 0.260 147 G HA3 -0.319 3.644 3.960 0.005 0.000 0.260 147 G C 1.088 175.903 174.900 -0.143 0.000 0.987 147 G CA 0.441 45.548 45.100 0.012 0.000 0.625 147 G HN 0.635 nan 8.290 nan 0.000 0.532 148 L N 0.218 121.331 121.223 -0.184 0.000 2.141 148 L HA 0.114 4.457 4.340 0.005 0.000 0.209 148 L C 3.292 180.029 176.870 -0.221 0.000 1.094 148 L CA 1.535 56.206 54.840 -0.282 0.000 0.763 148 L CB -0.772 41.272 42.059 -0.026 0.000 0.908 148 L HN 0.407 nan 8.230 nan 0.000 0.437 149 A N 0.736 123.524 122.820 -0.053 0.000 1.908 149 A HA -0.274 4.049 4.320 0.005 0.000 0.218 149 A C 2.451 180.043 177.584 0.013 0.000 1.181 149 A CA 2.064 54.142 52.037 0.068 0.000 0.627 149 A CB -0.590 18.457 19.000 0.078 0.000 0.818 149 A HN 0.390 nan 8.150 nan 0.000 0.445 150 R N -0.523 119.948 120.500 -0.048 0.000 2.115 150 R HA -0.001 4.342 4.340 0.005 0.000 0.230 150 R C 2.163 178.388 176.300 -0.125 0.000 1.111 150 R CA 1.384 57.458 56.100 -0.044 0.000 0.976 150 R CB -0.367 29.915 30.300 -0.031 0.000 0.870 150 R HN 0.418 nan 8.270 nan 0.000 0.445 151 A N -0.249 122.380 122.820 -0.319 0.000 1.929 151 A HA -0.023 4.299 4.320 0.005 0.000 0.216 151 A C 1.187 178.568 177.584 -0.340 0.000 1.176 151 A CA 0.931 52.657 52.037 -0.519 0.000 0.628 151 A CB -0.113 18.242 19.000 -1.075 0.000 0.816 151 A HN 0.406 nan 8.150 nan 0.000 0.444 152 F N -1.480 118.396 119.950 -0.122 0.000 2.767 152 F HA 0.466 4.996 4.527 0.006 0.000 0.323 152 F C 1.272 177.094 175.800 0.036 0.000 1.091 152 F CA -0.243 57.676 58.000 -0.136 0.000 1.192 152 F CB -0.388 38.321 39.000 -0.485 0.000 1.056 152 F HN 0.418 nan 8.300 nan 0.000 0.571 153 G N 0.735 109.668 108.800 0.223 0.000 2.781 153 G HA2 -0.023 3.939 3.960 0.005 0.000 0.683 153 G HA3 -0.023 3.939 3.960 0.005 0.000 0.683 153 G C -1.272 173.806 174.900 0.297 0.000 1.390 153 G CA -0.757 44.473 45.100 0.217 0.000 0.850 153 G HN 0.080 nan 8.290 nan 0.000 0.557 154 V N 3.589 123.623 119.914 0.200 0.000 2.326 154 V HA 0.562 4.684 4.120 0.005 0.000 0.281 154 V C -0.930 175.221 176.094 0.095 0.000 1.015 154 V CA -0.555 61.834 62.300 0.148 0.000 0.823 154 V CB 1.204 33.089 31.823 0.102 0.000 1.009 154 V HN 0.901 nan 8.190 nan 0.000 0.436 155 P HA 0.335 nan 4.420 nan 0.000 0.276 155 P C 0.909 178.218 177.300 0.016 0.000 1.261 155 P CA -0.305 62.825 63.100 0.050 0.000 0.800 155 P CB 1.776 33.503 31.700 0.046 0.000 1.066 156 V N -0.337 119.587 119.914 0.017 0.000 2.379 156 V HA -0.047 4.075 4.120 0.005 0.000 0.245 156 V C 1.215 177.302 176.094 -0.011 0.000 1.044 156 V CA 1.543 63.845 62.300 0.003 0.000 1.036 156 V CB -0.679 31.150 31.823 0.010 0.000 0.664 156 V HN 0.519 nan 8.190 nan 0.000 0.453 157 R N 0.202 120.700 120.500 -0.004 0.000 2.740 157 R HA 0.489 4.832 4.340 0.005 0.000 0.282 157 R C 0.098 176.372 176.300 -0.043 0.000 0.969 157 R CA -0.165 55.925 56.100 -0.017 0.000 0.918 157 R CB 1.308 31.626 30.300 0.030 0.000 1.175 157 R HN 0.402 nan 8.270 nan 0.000 0.464 158 T N -1.471 113.030 114.554 -0.088 0.000 2.732 158 T HA 0.049 4.402 4.350 0.005 0.000 0.287 158 T C 1.501 176.120 174.700 -0.134 0.000 0.993 158 T CA -0.183 61.861 62.100 -0.093 0.000 0.966 158 T CB 0.143 68.945 68.868 -0.109 0.000 1.047 158 T HN 0.640 nan 8.240 nan 0.000 0.527 159 Y N -0.367 119.824 120.300 -0.182 0.000 2.403 159 Y HA 0.034 4.588 4.550 0.006 0.000 0.291 159 Y C 2.127 177.811 175.900 -0.360 0.000 1.143 159 Y CA 1.102 59.074 58.100 -0.215 0.000 1.257 159 Y CB -1.609 36.773 38.460 -0.130 0.000 0.984 159 Y HN 0.715 nan 8.280 nan 0.000 0.550 160 T N -3.711 110.206 114.554 -1.062 0.000 3.122 160 T HA 0.141 4.494 4.350 0.005 0.000 0.250 160 T C 0.287 174.674 174.700 -0.522 0.000 1.067 160 T CA 0.383 61.970 62.100 -0.855 0.000 0.966 160 T CB -0.651 67.768 68.868 -0.748 0.000 1.002 160 T HN 0.680 nan 8.240 nan 0.000 0.542 161 H N -0.803 118.148 119.070 -0.198 0.000 3.642 161 H HA -0.133 4.424 4.556 0.003 0.000 0.185 161 H C 0.246 175.506 175.328 -0.114 0.000 0.992 161 H CA 1.128 57.105 56.048 -0.119 0.000 1.216 161 H CB -1.701 28.006 29.762 -0.092 0.000 1.055 161 H HN 0.711 nan 8.280 nan 0.000 0.351 162 E N 1.703 121.845 120.200 -0.097 0.000 2.413 162 E HA 0.262 4.615 4.350 0.005 0.000 0.263 162 E C 0.119 176.673 176.600 -0.076 0.000 1.015 162 E CA -0.061 56.285 56.400 -0.090 0.000 0.916 162 E CB 0.788 30.410 29.700 -0.130 0.000 0.947 162 E HN 0.087 nan 8.360 nan 0.000 0.440 163 V N 5.088 124.960 119.914 -0.070 0.000 2.521 163 V HA -0.022 4.101 4.120 0.005 0.000 0.286 163 V C 0.135 176.168 176.094 -0.103 0.000 1.034 163 V CA -0.248 62.010 62.300 -0.070 0.000 1.045 163 V CB 1.137 32.922 31.823 -0.063 0.000 0.974 163 V HN 0.459 nan 8.190 nan 0.000 0.480 164 V N 5.121 124.983 119.914 -0.087 0.000 2.479 164 V HA 0.064 4.187 4.120 0.005 0.000 0.281 164 V C 0.927 176.954 176.094 -0.110 0.000 1.031 164 V CA 0.204 62.445 62.300 -0.097 0.000 1.038 164 V CB 1.177 32.957 31.823 -0.072 0.000 0.981 164 V HN 1.024 nan 8.190 nan 0.000 0.478 165 T N 5.438 119.892 114.554 -0.166 0.000 2.940 165 T HA 0.168 4.521 4.350 0.005 0.000 0.309 165 T C 0.935 175.578 174.700 -0.094 0.000 1.056 165 T CA 0.076 62.020 62.100 -0.259 0.000 1.137 165 T CB 0.140 68.724 68.868 -0.474 0.000 0.976 165 T HN 0.539 nan 8.240 nan 0.000 0.547 166 L N 3.463 124.662 121.223 -0.040 0.000 2.585 166 L HA 0.172 4.515 4.340 0.005 0.000 0.226 166 L C 1.635 178.619 176.870 0.189 0.000 1.113 166 L CA -0.277 54.614 54.840 0.085 0.000 0.876 166 L CB -0.093 42.018 42.059 0.087 0.000 1.072 166 L HN 0.687 nan 8.230 nan 0.000 0.468 167 W N -0.109 121.097 121.300 -0.157 0.000 2.364 167 W HA -0.152 4.510 4.660 0.005 0.000 0.281 167 W C 1.528 177.780 176.519 -0.445 0.000 1.219 167 W CA 0.486 57.601 57.345 -0.385 0.000 1.220 167 W CB -0.951 28.081 29.460 -0.713 0.000 1.127 167 W HN 0.221 nan 8.180 nan 0.000 0.556 168 Y N -0.802 119.722 120.300 0.374 0.000 2.507 168 Y HA 0.268 4.820 4.550 0.004 0.000 0.254 168 Y C 1.219 177.337 175.900 0.363 0.000 1.171 168 Y CA -0.750 57.559 58.100 0.347 0.000 1.238 168 Y CB -0.467 38.119 38.460 0.209 0.000 1.148 168 Y HN -0.306 nan 8.280 nan 0.000 0.525 169 R N 1.857 122.540 120.500 0.305 0.000 2.340 169 R HA 0.560 4.902 4.340 0.005 0.000 0.300 169 R C 0.136 176.369 176.300 -0.112 0.000 1.069 169 R CA -0.230 55.936 56.100 0.110 0.000 0.984 169 R CB 0.475 30.787 30.300 0.019 0.000 1.003 169 R HN 0.220 nan 8.270 nan 0.000 0.459 170 A N 6.232 128.859 122.820 -0.322 0.000 2.445 170 A HA 0.222 4.545 4.320 0.005 0.000 0.242 170 A C -1.600 175.590 177.584 -0.657 0.000 1.075 170 A CA -1.309 50.179 52.037 -0.915 0.000 0.777 170 A CB 0.197 18.931 19.000 -0.443 0.000 1.013 170 A HN 0.762 nan 8.150 nan 0.000 0.493 171 P HA -0.191 nan 4.420 nan 0.000 0.218 171 P C 1.038 178.403 177.300 0.108 0.000 1.149 171 P CA 1.495 64.475 63.100 -0.199 0.000 0.817 171 P CB 0.054 31.777 31.700 0.037 0.000 0.785 172 E N 0.676 120.975 120.200 0.164 0.000 2.204 172 E HA -0.134 4.219 4.350 0.005 0.000 0.195 172 E C 2.080 178.755 176.600 0.125 0.000 0.990 172 E CA 0.932 57.517 56.400 0.309 0.000 0.821 172 E CB -1.149 28.775 29.700 0.374 0.000 0.750 172 E HN 0.307 nan 8.360 nan 0.000 0.477 173 I N 0.940 121.478 120.570 -0.052 0.000 2.233 173 I HA -0.223 3.950 4.170 0.005 0.000 0.243 173 I C 2.652 178.745 176.117 -0.040 0.000 1.093 173 I CA 0.794 62.018 61.300 -0.127 0.000 1.380 173 I CB -0.277 37.518 38.000 -0.341 0.000 1.067 173 I HN 0.011 nan 8.210 nan 0.000 0.413 174 L N 0.297 121.489 121.223 -0.052 0.000 2.191 174 L HA -0.182 4.160 4.340 0.005 0.000 0.212 174 L C 2.130 179.021 176.870 0.036 0.000 1.103 174 L CA 1.186 56.007 54.840 -0.031 0.000 0.769 174 L CB -0.343 41.669 42.059 -0.078 0.000 0.908 174 L HN 0.284 nan 8.230 nan 0.000 0.438 175 L N -0.696 120.581 121.223 0.090 0.000 2.591 175 L HA 0.257 4.599 4.340 0.005 0.000 0.228 175 L C 1.032 177.957 176.870 0.092 0.000 1.133 175 L CA 0.060 54.980 54.840 0.132 0.000 0.880 175 L CB -0.597 41.552 42.059 0.151 0.000 1.033 175 L HN 0.387 nan 8.230 nan 0.000 0.450 179 Y N 1.758 121.985 120.300 -0.121 0.000 2.781 179 Y HA 0.273 4.826 4.550 0.005 0.000 0.326 179 Y C -0.324 175.472 175.900 -0.175 0.000 1.019 179 Y CA -1.673 56.299 58.100 -0.214 0.000 1.372 179 Y CB -0.829 37.576 38.460 -0.092 0.000 1.260 179 Y HN 0.049 nan 8.280 nan 0.000 0.546 180 Y N -0.661 119.713 120.300 0.124 0.000 2.607 180 Y HA 0.402 4.954 4.550 0.005 0.000 0.348 180 Y C 0.759 176.718 175.900 0.098 0.000 1.261 180 Y CA -0.889 57.275 58.100 0.106 0.000 1.480 180 Y CB 0.243 38.748 38.460 0.075 0.000 1.358 180 Y HN 0.161 nan 8.280 nan 0.000 0.630 181 S N -0.795 115.071 115.700 0.278 0.000 2.823 181 S HA 0.337 4.810 4.470 0.005 0.000 0.316 181 S C 0.997 175.653 174.600 0.093 0.000 1.116 181 S CA -0.256 58.025 58.200 0.135 0.000 0.911 181 S CB 0.790 64.043 63.200 0.089 0.000 1.276 181 S HN 0.981 nan 8.310 nan 0.000 0.565 182 T N -1.633 112.877 114.554 -0.074 0.000 2.929 182 T HA -0.028 4.325 4.350 0.005 0.000 0.271 182 T C 1.950 176.555 174.700 -0.158 0.000 1.085 182 T CA 1.237 63.115 62.100 -0.369 0.000 1.125 182 T CB -1.114 67.251 68.868 -0.839 0.000 0.874 182 T HN 0.977 nan 8.240 nan 0.000 0.494 183 A N 1.956 124.779 122.820 0.006 0.000 2.024 183 A HA 0.024 4.346 4.320 0.005 0.000 0.220 183 A C 2.695 180.383 177.584 0.174 0.000 1.164 183 A CA 1.759 53.860 52.037 0.107 0.000 0.643 183 A CB -1.179 17.886 19.000 0.108 0.000 0.806 183 A HN 0.896 nan 8.150 nan 0.000 0.451 184 V N -2.148 117.857 119.914 0.153 0.000 2.594 184 V HA -0.212 3.911 4.120 0.005 0.000 0.253 184 V C 1.579 177.809 176.094 0.226 0.000 1.069 184 V CA 2.448 64.840 62.300 0.153 0.000 1.082 184 V CB -0.724 31.129 31.823 0.050 0.000 0.680 184 V HN 0.412 nan 8.190 nan 0.000 0.469 185 D N 0.377 120.921 120.400 0.239 0.000 2.194 185 D HA 0.038 4.681 4.640 0.005 0.000 0.204 185 D C 2.232 178.692 176.300 0.268 0.000 0.964 185 D CA 1.115 55.272 54.000 0.263 0.000 0.846 185 D CB -0.005 41.034 40.800 0.399 0.000 0.962 185 D HN 0.415 nan 8.370 nan 0.000 0.490 186 I N 0.561 121.307 120.570 0.293 0.000 2.226 186 I HA -0.221 3.952 4.170 0.005 0.000 0.245 186 I C 2.385 178.641 176.117 0.233 0.000 1.100 186 I CA 0.791 62.236 61.300 0.241 0.000 1.374 186 I CB -0.868 37.267 38.000 0.224 0.000 1.057 186 I HN 0.270 nan 8.210 nan 0.000 0.413 187 W N 2.211 123.579 121.300 0.113 0.000 2.335 187 W HA -0.228 4.434 4.660 0.004 0.000 0.311 187 W C 2.591 179.201 176.519 0.151 0.000 1.213 187 W CA 1.911 59.325 57.345 0.115 0.000 1.274 187 W CB -0.381 29.137 29.460 0.098 0.000 1.148 187 W HN 0.092 nan 8.180 nan 0.000 0.498 188 S N 1.269 117.215 115.700 0.410 0.000 2.370 188 S HA -0.242 4.231 4.470 0.005 0.000 0.226 188 S C 1.711 176.413 174.600 0.170 0.000 1.033 188 S CA 1.628 60.029 58.200 0.336 0.000 1.011 188 S CB -0.912 62.431 63.200 0.239 0.000 0.852 188 S HN 0.245 nan 8.310 nan 0.000 0.457 189 L N 2.057 123.349 121.223 0.115 0.000 2.141 189 L HA 0.079 4.421 4.340 0.005 0.000 0.209 189 L C 2.223 179.150 176.870 0.095 0.000 1.094 189 L CA 1.737 56.624 54.840 0.078 0.000 0.763 189 L CB -1.312 40.792 42.059 0.074 0.000 0.908 189 L HN 0.303 nan 8.230 nan 0.000 0.437 190 G N -1.318 107.508 108.800 0.044 0.000 2.418 190 G HA2 -0.270 3.693 3.960 0.005 0.000 0.217 190 G HA3 -0.270 3.693 3.960 0.005 0.000 0.217 190 G C 1.612 176.475 174.900 -0.063 0.000 1.158 190 G CA 0.983 46.087 45.100 0.005 0.000 0.771 190 G HN 0.519 nan 8.290 nan 0.000 0.545 191 C N 0.376 119.613 119.300 -0.105 0.000 2.413 191 C HA 0.016 4.479 4.460 0.005 0.000 0.276 191 C C 2.834 177.879 174.990 0.091 0.000 1.248 191 C CA 0.515 59.498 59.018 -0.058 0.000 1.742 191 C CB -0.968 26.855 27.740 0.138 0.000 2.017 191 C HN 0.475 nan 8.230 nan 0.000 0.481 192 I N -0.057 120.621 120.570 0.180 0.000 2.315 192 I HA -0.167 4.006 4.170 0.005 0.000 0.248 192 I C 2.433 178.660 176.117 0.184 0.000 1.117 192 I CA 1.299 62.696 61.300 0.161 0.000 1.404 192 I CB -0.550 37.473 38.000 0.039 0.000 1.071 192 I HN 0.245 nan 8.210 nan 0.000 0.419 193 F N 2.382 122.330 119.950 -0.004 0.000 2.095 193 F HA -0.252 4.277 4.527 0.004 0.000 0.298 193 F C 2.474 178.236 175.800 -0.063 0.000 1.104 193 F CA 1.375 59.370 58.000 -0.009 0.000 1.232 193 F CB -0.888 38.090 39.000 -0.037 0.000 0.987 193 F HN 0.030 nan 8.300 nan 0.000 0.475 194 A N -0.106 122.586 122.820 -0.213 0.000 1.908 194 A HA -0.265 4.058 4.320 0.005 0.000 0.218 194 A C 2.294 179.741 177.584 -0.229 0.000 1.181 194 A CA 1.865 53.662 52.037 -0.399 0.000 0.627 194 A CB -1.079 17.637 19.000 -0.474 0.000 0.818 194 A HN 0.598 nan 8.150 nan 0.000 0.445 195 E N -0.737 119.403 120.200 -0.100 0.000 2.106 195 E HA -0.156 4.197 4.350 0.005 0.000 0.192 195 E C 2.050 178.656 176.600 0.011 0.000 0.984 195 E CA 1.159 57.537 56.400 -0.036 0.000 0.806 195 E CB -0.190 29.556 29.700 0.077 0.000 0.750 195 E HN 0.659 nan 8.360 nan 0.000 0.458 196 M N -0.002 119.644 119.600 0.076 0.000 2.117 196 M HA -0.156 4.327 4.480 0.005 0.000 0.262 196 M C 2.283 178.618 176.300 0.059 0.000 1.065 196 M CA 1.016 56.386 55.300 0.116 0.000 1.114 196 M CB -0.003 32.733 32.600 0.227 0.000 1.361 196 M HN 0.098 nan 8.290 nan 0.000 0.408 197 V N 0.153 120.069 119.914 0.003 0.000 2.307 197 V HA -0.219 3.904 4.120 0.005 0.000 0.245 197 V C 2.533 178.578 176.094 -0.081 0.000 1.045 197 V CA 2.354 64.622 62.300 -0.052 0.000 1.024 197 V CB -1.064 30.649 31.823 -0.183 0.000 0.651 197 V HN 0.629 nan 8.190 nan 0.000 0.449 198 T N -2.921 111.560 114.554 -0.121 0.000 3.057 198 T HA 0.041 4.394 4.350 0.005 0.000 0.254 198 T C 1.030 175.675 174.700 -0.091 0.000 1.094 198 T CA 0.304 62.329 62.100 -0.125 0.000 1.088 198 T CB -0.073 68.688 68.868 -0.178 0.000 0.934 198 T HN 0.530 nan 8.240 nan 0.000 0.497 199 R N -0.185 120.276 120.500 -0.065 0.000 3.774 199 R HA -0.121 4.222 4.340 0.005 0.000 0.320 199 R C 0.031 176.299 176.300 -0.052 0.000 1.175 199 R CA 0.747 56.821 56.100 -0.044 0.000 0.849 199 R CB -2.268 28.007 30.300 -0.042 0.000 1.365 199 R HN 0.611 nan 8.270 nan 0.000 0.502 200 R N 0.107 120.559 120.500 -0.080 0.000 2.643 200 R HA 0.619 4.962 4.340 0.005 0.000 0.269 200 R C -1.087 175.127 176.300 -0.143 0.000 1.037 200 R CA 0.031 56.070 56.100 -0.103 0.000 0.894 200 R CB 1.567 31.785 30.300 -0.137 0.000 1.238 200 R HN 0.165 nan 8.270 nan 0.000 0.459 201 A N 2.919 125.637 122.820 -0.171 0.000 2.498 201 A HA 0.092 4.415 4.320 0.005 0.000 0.239 201 A C 0.755 178.101 177.584 -0.397 0.000 1.068 201 A CA -0.232 51.656 52.037 -0.248 0.000 0.766 201 A CB 0.333 19.046 19.000 -0.479 0.000 1.003 201 A HN 0.737 nan 8.150 nan 0.000 0.497 202 L N 1.500 122.446 121.223 -0.461 0.000 2.068 202 L HA 0.211 4.554 4.340 0.005 0.000 0.204 202 L C 0.073 176.462 176.870 -0.802 0.000 1.076 202 L CA 1.820 56.215 54.840 -0.740 0.000 0.753 202 L CB -0.228 41.230 42.059 -1.003 0.000 0.910 202 L HN 0.588 nan 8.230 nan 0.000 0.439 203 F N 1.133 120.863 119.950 -0.367 0.000 2.660 203 F HA 0.409 4.939 4.527 0.004 0.000 0.352 203 F C -2.145 173.283 175.800 -0.619 0.000 1.257 203 F CA -2.816 54.968 58.000 -0.360 0.000 1.200 203 F CB 0.284 39.182 39.000 -0.169 0.000 1.473 203 F HN 0.013 nan 8.300 nan 0.000 0.561 204 P HA 0.149 nan 4.420 nan 0.000 0.220 204 P C 0.647 177.523 177.300 -0.706 0.000 1.806 204 P CA 0.221 62.326 63.100 -1.658 0.000 0.976 204 P CB 0.307 31.079 31.700 -1.547 0.000 1.952 205 G N 2.014 110.650 108.800 -0.273 0.000 2.491 205 G HA2 0.153 4.116 3.960 0.005 0.000 0.242 205 G HA3 0.153 4.116 3.960 0.005 0.000 0.242 205 G C 0.415 175.431 174.900 0.194 0.000 1.266 205 G CA -0.344 44.752 45.100 -0.006 0.000 0.844 205 G HN 0.329 nan 8.290 nan 0.000 0.571 206 D N -1.690 118.763 120.400 0.089 0.000 2.535 206 D HA 0.186 4.829 4.640 0.005 0.000 0.229 206 D C 0.500 176.820 176.300 0.033 0.000 1.238 206 D CA 0.161 54.224 54.000 0.104 0.000 0.824 206 D CB 0.090 40.945 40.800 0.091 0.000 1.045 206 D HN 0.521 nan 8.370 nan 0.000 0.500 207 S N -1.692 114.006 115.700 -0.004 0.000 2.615 207 S HA 0.237 4.709 4.470 0.005 0.000 0.268 207 S C 0.433 174.982 174.600 -0.085 0.000 1.146 207 S CA -0.817 57.357 58.200 -0.043 0.000 0.818 207 S CB 1.271 64.434 63.200 -0.062 0.000 1.111 207 S HN -0.129 nan 8.310 nan 0.000 0.465 208 E N -0.071 120.069 120.200 -0.099 0.000 2.077 208 E HA -0.112 4.241 4.350 0.005 0.000 0.193 208 E C 1.539 177.989 176.600 -0.250 0.000 0.989 208 E CA 1.389 57.707 56.400 -0.136 0.000 0.800 208 E CB -0.252 29.387 29.700 -0.101 0.000 0.746 208 E HN 0.544 nan 8.360 nan 0.000 0.452 209 I N 1.627 122.012 120.570 -0.308 0.000 2.353 209 I HA -0.204 3.969 4.170 0.005 0.000 0.248 209 I C 1.862 177.593 176.117 -0.644 0.000 1.119 209 I CA 1.399 62.347 61.300 -0.587 0.000 1.417 209 I CB -0.068 37.579 38.000 -0.589 0.000 1.078 209 I HN -0.036 nan 8.210 nan 0.000 0.421 210 D N -0.806 119.388 120.400 -0.342 0.000 2.144 210 D HA -0.250 4.393 4.640 0.005 0.000 0.200 210 D C 2.134 178.296 176.300 -0.230 0.000 0.978 210 D CA 0.958 54.822 54.000 -0.226 0.000 0.833 210 D CB 0.019 40.750 40.800 -0.113 0.000 0.961 210 D HN 0.283 nan 8.370 nan 0.000 0.470 211 Q N 0.025 119.693 119.800 -0.219 0.000 2.020 211 Q HA -0.070 4.273 4.340 0.005 0.000 0.202 211 Q C 2.153 177.949 176.000 -0.340 0.000 0.982 211 Q CA 1.384 57.069 55.803 -0.196 0.000 0.838 211 Q CB -0.423 28.245 28.738 -0.117 0.000 0.899 211 Q HN 0.397 nan 8.270 nan 0.000 0.423 212 L N -0.709 120.231 121.223 -0.471 0.000 1.994 212 L HA -0.162 4.181 4.340 0.005 0.000 0.208 212 L C 2.167 178.519 176.870 -0.864 0.000 1.071 212 L CA 0.999 55.386 54.840 -0.756 0.000 0.745 212 L CB -0.523 40.984 42.059 -0.921 0.000 0.892 212 L HN 0.260 nan 8.230 nan 0.000 0.431 213 F N 0.301 119.790 119.950 -0.767 0.000 2.216 213 F HA -0.148 4.382 4.527 0.005 0.000 0.300 213 F C 2.676 178.126 175.800 -0.583 0.000 1.085 213 F CA 0.993 58.619 58.000 -0.623 0.000 1.326 213 F CB -0.983 37.822 39.000 -0.324 0.000 1.027 213 F HN 0.035 nan 8.300 nan 0.000 0.497 214 R N 0.134 120.474 120.500 -0.268 0.000 2.081 214 R HA -0.128 4.215 4.340 0.005 0.000 0.235 214 R C 2.294 178.426 176.300 -0.279 0.000 1.131 214 R CA 1.402 57.367 56.100 -0.225 0.000 0.960 214 R CB -0.506 29.724 30.300 -0.117 0.000 0.856 214 R HN 0.250 nan 8.270 nan 0.000 0.436 215 I N 0.117 120.364 120.570 -0.537 0.000 2.179 215 I HA -0.289 3.884 4.170 0.005 0.000 0.242 215 I C 1.825 177.988 176.117 0.076 0.000 1.088 215 I CA 1.208 62.121 61.300 -0.644 0.000 1.357 215 I CB -0.273 37.474 38.000 -0.423 0.000 1.051 215 I HN 0.056 nan 8.210 nan 0.000 0.409 216 F N 1.119 121.071 119.950 0.004 0.000 2.134 216 F HA -0.155 4.375 4.527 0.005 0.000 0.299 216 F C 2.641 178.476 175.800 0.058 0.000 1.097 216 F CA 1.141 59.245 58.000 0.172 0.000 1.264 216 F CB -1.278 37.888 39.000 0.276 0.000 1.001 216 F HN -0.041 nan 8.300 nan 0.000 0.479 217 R N -0.090 120.329 120.500 -0.136 0.000 2.091 217 R HA -0.109 4.234 4.340 0.005 0.000 0.238 217 R C 2.242 178.540 176.300 -0.004 0.000 1.136 217 R CA 1.927 57.817 56.100 -0.350 0.000 0.959 217 R CB -1.278 28.634 30.300 -0.647 0.000 0.856 217 R HN 0.171 nan 8.270 nan 0.000 0.437 218 T N 0.015 114.626 114.554 0.097 0.000 2.852 218 T HA 0.094 4.447 4.350 0.005 0.000 0.256 218 T C 1.420 176.261 174.700 0.236 0.000 1.038 218 T CA 0.874 63.073 62.100 0.166 0.000 1.141 218 T CB 0.073 69.114 68.868 0.288 0.000 0.869 218 T HN 0.093 nan 8.240 nan 0.000 0.439 219 L N 0.278 121.685 121.223 0.307 0.000 2.616 219 L HA 0.386 4.729 4.340 0.005 0.000 0.229 219 L C 1.095 178.220 176.870 0.425 0.000 1.110 219 L CA -0.279 54.767 54.840 0.342 0.000 0.884 219 L CB -0.247 41.945 42.059 0.222 0.000 1.115 219 L HN 0.416 nan 8.230 nan 0.000 0.481 220 G N 0.313 109.355 108.800 0.404 0.000 2.719 220 G HA2 -0.191 3.772 3.960 0.005 0.000 0.686 220 G HA3 -0.191 3.772 3.960 0.005 0.000 0.686 220 G C -0.269 174.813 174.900 0.303 0.000 1.201 220 G CA -0.851 44.462 45.100 0.355 0.000 0.768 220 G HN -0.066 nan 8.290 nan 0.000 0.629 221 T N 4.800 119.435 114.554 0.135 0.000 2.853 221 T HA 0.459 4.812 4.350 0.005 0.000 0.298 221 T C -1.304 173.205 174.700 -0.319 0.000 0.978 221 T CA 0.250 62.170 62.100 -0.299 0.000 1.152 221 T CB 1.054 69.803 68.868 -0.199 0.000 0.914 221 T HN 0.636 nan 8.240 nan 0.000 0.539 222 P HA 0.298 nan 4.420 nan 0.000 0.272 222 P C -0.897 176.282 177.300 -0.202 0.000 1.223 222 P CA -0.340 62.483 63.100 -0.462 0.000 0.784 222 P CB 0.783 32.055 31.700 -0.713 0.000 0.923 223 D N -0.452 119.889 120.400 -0.099 0.000 2.744 223 D HA 0.154 4.796 4.640 0.005 0.000 0.304 223 D C 0.690 176.950 176.300 -0.068 0.000 1.179 223 D CA -0.570 53.378 54.000 -0.086 0.000 1.024 223 D CB 0.150 40.926 40.800 -0.040 0.000 1.453 223 D HN 0.099 nan 8.370 nan 0.000 0.529 224 E N -0.468 119.680 120.200 -0.087 0.000 2.268 224 E HA -0.027 4.326 4.350 0.005 0.000 0.195 224 E C 1.929 178.531 176.600 0.004 0.000 0.995 224 E CA 0.520 56.882 56.400 -0.064 0.000 0.836 224 E CB -0.022 29.628 29.700 -0.084 0.000 0.763 224 E HN 0.350 nan 8.360 nan 0.000 0.491 225 V N 1.126 121.050 119.914 0.016 0.000 2.323 225 V HA -0.187 3.936 4.120 0.005 0.000 0.244 225 V C 2.582 178.719 176.094 0.071 0.000 1.041 225 V CA 1.751 64.073 62.300 0.037 0.000 1.025 225 V CB -0.554 31.289 31.823 0.033 0.000 0.656 225 V HN 0.232 nan 8.190 nan 0.000 0.451 226 V N -4.585 115.393 119.914 0.106 0.000 2.951 226 V HA 0.057 4.179 4.120 0.005 0.000 0.255 226 V C 0.786 177.026 176.094 0.243 0.000 1.088 226 V CA 0.524 62.919 62.300 0.158 0.000 1.109 226 V CB 0.003 31.954 31.823 0.215 0.000 0.724 226 V HN 0.597 nan 8.190 nan 0.000 0.471 227 W N 2.216 123.513 121.300 -0.006 0.000 2.330 227 W HA 0.594 5.256 4.660 0.004 0.000 0.286 227 W C -3.388 173.107 176.519 -0.041 0.000 1.019 227 W CA -3.317 54.026 57.345 -0.003 0.000 1.485 227 W CB 0.799 30.247 29.460 -0.020 0.000 1.457 227 W HN 0.110 nan 8.180 nan 0.000 0.359 228 P HA 0.224 nan 4.420 nan 0.000 0.264 228 P C 0.877 178.203 177.300 0.044 0.000 1.193 228 P CA 2.470 65.627 63.100 0.096 0.000 0.763 228 P CB 0.794 32.550 31.700 0.094 0.000 0.810 229 G N 1.976 110.713 108.800 -0.104 0.000 2.195 229 G HA2 -0.309 3.653 3.960 0.005 0.000 0.246 229 G HA3 -0.309 3.653 3.960 0.005 0.000 0.246 229 G C 1.037 175.697 174.900 -0.400 0.000 0.984 229 G CA 0.152 45.148 45.100 -0.174 0.000 0.633 229 G HN 0.501 nan 8.290 nan 0.000 0.525 230 V N 1.925 121.446 119.914 -0.654 0.000 2.392 230 V HA -0.117 4.006 4.120 0.005 0.000 0.249 230 V C 3.010 178.580 176.094 -0.874 0.000 1.059 230 V CA 3.871 65.558 62.300 -1.021 0.000 1.051 230 V CB -0.532 30.575 31.823 -1.194 0.000 0.658 230 V HN 1.136 nan 8.190 nan 0.000 0.455 231 T N -3.412 110.622 114.554 -0.866 0.000 3.113 231 T HA -0.028 4.325 4.350 0.005 0.000 0.263 231 T C 1.466 175.843 174.700 -0.539 0.000 1.143 231 T CA 1.274 62.689 62.100 -1.140 0.000 1.090 231 T CB -0.180 68.207 68.868 -0.800 0.000 0.922 231 T HN 0.441 nan 8.240 nan 0.000 0.521 232 S N 0.783 116.266 115.700 -0.362 0.000 2.557 232 S HA 0.405 4.878 4.470 0.005 0.000 0.223 232 S C 0.608 175.130 174.600 -0.130 0.000 0.969 232 S CA -0.458 57.632 58.200 -0.184 0.000 0.927 232 S CB -0.157 62.959 63.200 -0.140 0.000 0.806 232 S HN 0.469 nan 8.310 nan 0.000 0.489 233 M N 1.930 121.434 119.600 -0.160 0.000 2.240 233 M HA 0.176 4.659 4.480 0.005 0.000 0.333 233 M C -1.676 174.628 176.300 0.007 0.000 1.110 233 M CA -1.782 53.475 55.300 -0.072 0.000 1.173 233 M CB -0.344 32.201 32.600 -0.091 0.000 1.458 233 M HN -0.158 nan 8.290 nan 0.000 0.458 234 P HA -0.171 nan 4.420 nan 0.000 0.216 234 P C 0.344 177.664 177.300 0.033 0.000 1.153 234 P CA 1.539 64.649 63.100 0.017 0.000 0.858 234 P CB 0.183 31.889 31.700 0.009 0.000 0.789 235 D N -3.388 117.052 120.400 0.066 0.000 2.363 235 D HA 0.026 4.669 4.640 0.005 0.000 0.214 235 D C 0.208 176.580 176.300 0.119 0.000 1.093 235 D CA -0.229 53.821 54.000 0.082 0.000 0.837 235 D CB -0.302 40.555 40.800 0.096 0.000 0.948 235 D HN 0.217 nan 8.370 nan 0.000 0.507 236 Y N 2.520 122.806 120.300 -0.023 0.000 2.425 236 Y HA 0.100 4.653 4.550 0.005 0.000 0.331 236 Y C -0.016 175.606 175.900 -0.464 0.000 1.157 236 Y CA -0.034 57.977 58.100 -0.148 0.000 1.372 236 Y CB 0.483 38.859 38.460 -0.140 0.000 1.253 236 Y HN -0.361 nan 8.280 nan 0.000 0.536 237 K N 7.531 126.764 120.400 -1.945 0.000 2.376 237 K HA 0.272 4.595 4.320 0.005 0.000 0.257 237 K C -2.445 173.314 176.600 -1.402 0.000 0.939 237 K CA -1.971 53.543 56.287 -1.289 0.000 0.809 237 K CB 1.649 33.572 32.500 -0.961 0.000 1.121 237 K HN 0.380 nan 8.250 nan 0.000 0.425 238 P HA -0.144 nan 4.420 nan 0.000 0.221 238 P C 0.904 178.059 177.300 -0.242 0.000 1.145 238 P CA 1.142 64.091 63.100 -0.251 0.000 0.795 238 P CB 0.248 31.905 31.700 -0.070 0.000 0.775 239 S N -2.581 112.956 115.700 -0.271 0.000 2.603 239 S HA 0.042 4.515 4.470 0.005 0.000 0.220 239 S C 0.547 175.139 174.600 -0.013 0.000 0.967 239 S CA -0.311 57.814 58.200 -0.125 0.000 0.920 239 S CB -1.075 62.076 63.200 -0.082 0.000 0.773 239 S HN -0.154 nan 8.310 nan 0.000 0.529 240 F N 3.589 123.462 119.950 -0.129 0.000 2.607 240 F HA 0.340 4.870 4.527 0.005 0.000 0.374 240 F C -2.065 173.566 175.800 -0.282 0.000 1.104 240 F CA -2.617 55.341 58.000 -0.070 0.000 1.296 240 F CB -0.635 38.383 39.000 0.029 0.000 1.085 240 F HN 0.057 nan 8.300 nan 0.000 0.584 241 P HA 0.034 nan 4.420 nan 0.000 0.269 241 P C -0.771 176.067 177.300 -0.770 0.000 1.215 241 P CA -0.178 62.461 63.100 -0.769 0.000 0.780 241 P CB 0.490 31.331 31.700 -1.430 0.000 0.898 242 K N 2.570 122.600 120.400 -0.616 0.000 2.299 242 K HA 0.276 4.598 4.320 0.005 0.000 0.268 242 K C -0.517 175.851 176.600 -0.387 0.000 1.075 242 K CA -0.068 56.002 56.287 -0.361 0.000 0.936 242 K CB 0.215 32.602 32.500 -0.189 0.000 1.228 242 K HN 0.494 nan 8.250 nan 0.000 0.454 243 W N 1.024 122.314 121.300 -0.016 0.000 2.449 243 W HA 0.515 5.178 4.660 0.005 0.000 0.331 243 W C 0.407 176.952 176.519 0.043 0.000 1.119 243 W CA -1.158 56.198 57.345 0.019 0.000 1.240 243 W CB 1.380 30.869 29.460 0.050 0.000 1.251 243 W HN 0.424 nan 8.180 nan 0.000 0.576 244 A N 2.948 125.941 122.820 0.290 0.000 2.316 244 A HA 0.487 4.810 4.320 0.005 0.000 0.284 244 A C 0.162 177.877 177.584 0.217 0.000 1.115 244 A CA -0.655 51.502 52.037 0.199 0.000 0.812 244 A CB 0.492 19.576 19.000 0.141 0.000 1.064 244 A HN 0.676 nan 8.150 nan 0.000 0.489 245 R N 1.263 121.880 120.500 0.195 0.000 2.491 245 R HA 0.171 4.514 4.340 0.005 0.000 0.283 245 R C -0.309 176.091 176.300 0.168 0.000 1.072 245 R CA 0.108 56.331 56.100 0.205 0.000 1.048 245 R CB 0.311 30.733 30.300 0.203 0.000 0.983 245 R HN 0.838 nan 8.270 nan 0.000 0.450 246 Q N 2.082 121.987 119.800 0.175 0.000 2.230 246 Q HA 0.123 4.465 4.340 0.005 0.000 0.248 246 Q C -0.812 175.302 176.000 0.190 0.000 0.915 246 Q CA -0.740 55.148 55.803 0.140 0.000 0.900 246 Q CB 1.302 30.097 28.738 0.095 0.000 1.229 246 Q HN 0.565 nan 8.270 nan 0.000 0.439 247 D N 1.158 121.643 120.400 0.142 0.000 2.424 247 D HA -0.022 4.620 4.640 0.005 0.000 0.244 247 D C 0.561 177.015 176.300 0.257 0.000 1.134 247 D CA 0.194 54.290 54.000 0.161 0.000 0.881 247 D CB 0.547 41.398 40.800 0.084 0.000 1.191 247 D HN 0.415 nan 8.370 nan 0.000 0.445 248 F N 1.042 120.958 119.950 -0.056 0.000 2.333 248 F HA -0.170 4.360 4.527 0.005 0.000 0.300 248 F C 2.623 178.363 175.800 -0.101 0.000 1.083 248 F CA 0.585 58.526 58.000 -0.098 0.000 1.395 248 F CB -0.966 37.958 39.000 -0.127 0.000 1.056 248 F HN 0.291 nan 8.300 nan 0.000 0.529 249 S N -0.423 115.338 115.700 0.103 0.000 2.419 249 S HA -0.236 4.237 4.470 0.005 0.000 0.233 249 S C 2.050 176.639 174.600 -0.018 0.000 1.016 249 S CA 1.246 59.460 58.200 0.022 0.000 0.974 249 S CB -0.519 62.694 63.200 0.022 0.000 0.786 249 S HN 0.501 nan 8.310 nan 0.000 0.492 250 K N 0.842 121.234 120.400 -0.013 0.000 2.137 250 K HA 0.083 4.406 4.320 0.005 0.000 0.202 250 K C 1.849 178.386 176.600 -0.106 0.000 1.052 250 K CA 0.989 57.249 56.287 -0.045 0.000 0.961 250 K CB -0.100 32.389 32.500 -0.019 0.000 0.741 250 K HN 0.325 nan 8.250 nan 0.000 0.452 251 V N 1.084 120.904 119.914 -0.157 0.000 2.323 251 V HA -0.123 4.000 4.120 0.005 0.000 0.244 251 V C 1.509 177.411 176.094 -0.321 0.000 1.041 251 V CA 1.489 63.615 62.300 -0.290 0.000 1.025 251 V CB 0.399 31.926 31.823 -0.493 0.000 0.656 251 V HN 0.353 nan 8.190 nan 0.000 0.451 252 V N -1.893 117.836 119.914 -0.307 0.000 2.727 252 V HA 0.446 4.569 4.120 0.005 0.000 0.336 252 V C -2.532 173.445 176.094 -0.196 0.000 1.228 252 V CA -1.947 60.174 62.300 -0.298 0.000 1.270 252 V CB -0.024 31.548 31.823 -0.419 0.000 1.486 252 V HN 0.310 nan 8.190 nan 0.000 0.638 253 P HA 0.300 nan 4.420 nan 0.000 0.269 253 P C -2.320 174.925 177.300 -0.092 0.000 1.209 253 P CA -0.818 62.226 63.100 -0.094 0.000 0.776 253 P CB 0.792 32.448 31.700 -0.074 0.000 0.876 254 P HA 0.205 nan 4.420 nan 0.000 0.263 254 P C -0.099 177.182 177.300 -0.032 0.000 1.821 254 P CA -0.616 62.459 63.100 -0.043 0.000 1.186 254 P CB 0.124 31.809 31.700 -0.026 0.000 1.623 255 L N 2.391 123.577 121.223 -0.063 0.000 2.525 255 L HA 0.050 4.393 4.340 0.005 0.000 0.278 255 L C 0.455 177.319 176.870 -0.011 0.000 1.218 255 L CA 0.403 55.214 54.840 -0.048 0.000 0.878 255 L CB -0.140 41.821 42.059 -0.163 0.000 1.127 255 L HN 0.097 nan 8.230 nan 0.000 0.492 256 D N 1.707 122.137 120.400 0.049 0.000 2.384 256 D HA 0.057 4.700 4.640 0.005 0.000 0.244 256 D C 0.759 177.086 176.300 0.046 0.000 1.251 256 D CA -0.203 53.833 54.000 0.061 0.000 0.961 256 D CB 0.415 41.279 40.800 0.106 0.000 1.116 256 D HN 0.617 nan 8.370 nan 0.000 0.484 257 E N -0.432 119.798 120.200 0.050 0.000 2.153 257 E HA -0.202 4.151 4.350 0.005 0.000 0.194 257 E C 1.033 177.672 176.600 0.065 0.000 0.988 257 E CA 1.403 57.827 56.400 0.041 0.000 0.811 257 E CB -0.249 29.473 29.700 0.036 0.000 0.746 257 E HN 0.468 nan 8.360 nan 0.000 0.466 258 D N -0.668 119.811 120.400 0.132 0.000 2.117 258 D HA -0.108 4.535 4.640 0.005 0.000 0.197 258 D C 1.825 178.132 176.300 0.011 0.000 0.987 258 D CA 1.510 55.650 54.000 0.234 0.000 0.829 258 D CB -0.559 40.464 40.800 0.373 0.000 0.961 258 D HN 0.391 nan 8.370 nan 0.000 0.460 259 G N 0.706 109.415 108.800 -0.152 0.000 2.402 259 G HA2 -0.245 3.718 3.960 0.005 0.000 0.216 259 G HA3 -0.245 3.718 3.960 0.005 0.000 0.216 259 G C 1.747 176.437 174.900 -0.350 0.000 1.162 259 G CA 0.221 44.915 45.100 -0.677 0.000 0.777 259 G HN 0.212 nan 8.290 nan 0.000 0.539 260 R N 0.282 120.685 120.500 -0.161 0.000 2.092 260 R HA -0.022 4.321 4.340 0.005 0.000 0.231 260 R C 2.891 179.152 176.300 -0.066 0.000 1.119 260 R CA 1.269 57.344 56.100 -0.040 0.000 0.970 260 R CB -0.401 29.915 30.300 0.026 0.000 0.864 260 R HN 0.414 nan 8.270 nan 0.000 0.440 261 S N 1.111 116.764 115.700 -0.078 0.000 2.348 261 S HA -0.134 4.339 4.470 0.005 0.000 0.221 261 S C 1.933 176.450 174.600 -0.139 0.000 1.033 261 S CA 1.084 59.255 58.200 -0.048 0.000 1.010 261 S CB -0.172 63.108 63.200 0.135 0.000 0.891 261 S HN 0.234 nan 8.310 nan 0.000 0.442 262 L N 1.427 122.413 121.223 -0.395 0.000 2.046 262 L HA 0.061 4.404 4.340 0.005 0.000 0.208 262 L C 2.203 178.958 176.870 -0.193 0.000 1.077 262 L CA 1.801 56.314 54.840 -0.545 0.000 0.747 262 L CB -0.999 40.527 42.059 -0.888 0.000 0.896 262 L HN 0.465 nan 8.230 nan 0.000 0.432 263 L N -1.043 120.129 121.223 -0.085 0.000 2.042 263 L HA -0.189 4.154 4.340 0.005 0.000 0.210 263 L C 2.672 179.566 176.870 0.040 0.000 1.076 263 L CA 2.111 56.963 54.840 0.019 0.000 0.749 263 L CB -1.004 41.001 42.059 -0.091 0.000 0.893 263 L HN 0.454 nan 8.230 nan 0.000 0.432 264 S N -1.105 114.574 115.700 -0.035 0.000 2.370 264 S HA -0.246 4.226 4.470 0.005 0.000 0.226 264 S C 1.915 176.207 174.600 -0.513 0.000 1.033 264 S CA 1.619 59.631 58.200 -0.314 0.000 1.011 264 S CB -0.223 62.602 63.200 -0.626 0.000 0.852 264 S HN 0.691 nan 8.310 nan 0.000 0.457 265 Q N -0.260 119.296 119.800 -0.407 0.000 2.224 265 Q HA 0.022 4.365 4.340 0.005 0.000 0.203 265 Q C 2.093 177.979 176.000 -0.190 0.000 0.970 265 Q CA 1.132 56.696 55.803 -0.400 0.000 0.865 265 Q CB -0.193 28.507 28.738 -0.063 0.000 0.922 265 Q HN 0.604 nan 8.270 nan 0.000 0.445 266 M N -0.167 119.363 119.600 -0.117 0.000 2.419 266 M HA -0.019 4.464 4.480 0.005 0.000 0.264 266 M C 1.179 177.439 176.300 -0.067 0.000 1.082 266 M CA 0.927 56.211 55.300 -0.028 0.000 1.119 266 M CB 0.362 32.961 32.600 -0.001 0.000 1.398 266 M HN 0.122 nan 8.290 nan 0.000 0.453 267 L N -0.791 120.325 121.223 -0.179 0.000 2.872 267 L HA 0.183 4.525 4.340 0.005 0.000 0.245 267 L C 0.010 176.876 176.870 -0.008 0.000 1.211 267 L CA -0.486 54.180 54.840 -0.289 0.000 1.013 267 L CB -0.410 41.412 42.059 -0.395 0.000 1.326 267 L HN 0.140 nan 8.230 nan 0.000 0.525 268 H N -0.709 118.401 119.070 0.066 0.000 2.897 268 H HA -0.033 4.526 4.556 0.005 0.000 0.347 268 H C 0.566 175.925 175.328 0.053 0.000 1.068 268 H CA 0.487 56.558 56.048 0.039 0.000 1.426 268 H CB 0.798 30.576 29.762 0.026 0.000 1.410 268 H HN 0.025 nan 8.280 nan 0.000 0.597 269 Y N 0.529 120.914 120.300 0.142 0.000 2.133 269 Y HA -0.173 4.380 4.550 0.004 0.000 0.287 269 Y C 1.402 176.668 175.900 -1.056 0.000 1.134 269 Y CA 1.414 59.338 58.100 -0.294 0.000 1.133 269 Y CB -0.043 38.374 38.460 -0.072 0.000 0.987 269 Y HN 0.570 nan 8.280 nan 0.000 0.502 270 D N 0.841 120.845 120.400 -0.660 0.000 2.363 270 D HA 0.014 4.657 4.640 0.005 0.000 0.263 270 D C -1.987 174.100 176.300 -0.354 0.000 1.258 270 D CA -1.764 51.743 54.000 -0.821 0.000 0.907 270 D CB 1.199 41.812 40.800 -0.311 0.000 1.107 270 D HN 0.061 nan 8.370 nan 0.000 0.495 271 P HA -0.117 nan 4.420 nan 0.000 0.218 271 P C 1.029 178.341 177.300 0.019 0.000 1.148 271 P CA 0.806 63.876 63.100 -0.049 0.000 0.822 271 P CB 0.237 31.959 31.700 0.037 0.000 0.784 272 N N -0.567 118.146 118.700 0.023 0.000 2.309 272 N HA -0.130 4.613 4.740 0.005 0.000 0.182 272 N C 1.352 176.883 175.510 0.036 0.000 1.018 272 N CA 1.163 54.240 53.050 0.044 0.000 0.876 272 N CB -0.213 38.309 38.487 0.058 0.000 0.972 272 N HN -0.137 nan 8.380 nan 0.000 0.434 273 K N 0.191 120.596 120.400 0.010 0.000 2.361 273 K HA 0.098 4.421 4.320 0.005 0.000 0.194 273 K C 0.298 176.959 176.600 0.103 0.000 1.032 273 K CA -0.083 56.211 56.287 0.011 0.000 1.048 273 K CB 0.060 32.506 32.500 -0.090 0.000 0.842 273 K HN 0.203 nan 8.250 nan 0.000 0.526 274 R N 1.546 122.128 120.500 0.136 0.000 2.640 274 R HA 0.059 4.401 4.340 0.005 0.000 0.270 274 R C 0.154 176.560 176.300 0.177 0.000 1.024 274 R CA -0.022 56.206 56.100 0.214 0.000 1.085 274 R CB 0.163 30.571 30.300 0.180 0.000 0.963 274 R HN 0.057 nan 8.270 nan 0.000 0.426 275 I N 3.217 123.893 120.570 0.178 0.000 2.752 275 I HA -0.069 4.103 4.170 0.005 0.000 0.287 275 I C 0.333 176.539 176.117 0.147 0.000 1.188 275 I CA 0.431 61.824 61.300 0.155 0.000 1.427 275 I CB 0.783 38.870 38.000 0.145 0.000 1.365 275 I HN 0.841 nan 8.210 nan 0.000 0.585 276 S N 5.749 121.532 115.700 0.139 0.000 2.614 276 S HA 0.379 4.851 4.470 0.005 0.000 0.265 276 S C 1.054 175.747 174.600 0.155 0.000 1.303 276 S CA -0.192 58.095 58.200 0.146 0.000 1.000 276 S CB 1.617 64.890 63.200 0.121 0.000 0.935 276 S HN 0.801 nan 8.310 nan 0.000 0.551 277 A N 1.301 124.227 122.820 0.177 0.000 1.902 277 A HA -0.100 4.222 4.320 0.005 0.000 0.217 277 A C 2.161 179.794 177.584 0.082 0.000 1.181 277 A CA 1.869 53.979 52.037 0.121 0.000 0.623 277 A CB -0.997 18.054 19.000 0.085 0.000 0.818 277 A HN 0.966 nan 8.150 nan 0.000 0.443 278 K N -0.309 120.140 120.400 0.081 0.000 2.057 278 K HA -0.077 4.246 4.320 0.005 0.000 0.207 278 K C 2.079 178.738 176.600 0.098 0.000 1.049 278 K CA 1.373 57.699 56.287 0.064 0.000 0.931 278 K CB -0.345 32.188 32.500 0.056 0.000 0.714 278 K HN 0.350 nan 8.250 nan 0.000 0.440 279 A N 0.739 123.630 122.820 0.118 0.000 1.930 279 A HA -0.015 4.308 4.320 0.005 0.000 0.217 279 A C 2.291 179.998 177.584 0.204 0.000 1.175 279 A CA 1.584 53.707 52.037 0.144 0.000 0.627 279 A CB -0.729 18.351 19.000 0.134 0.000 0.815 279 A HN 0.475 nan 8.150 nan 0.000 0.443 280 A N -0.119 122.827 122.820 0.210 0.000 1.933 280 A HA -0.044 4.278 4.320 0.005 0.000 0.218 280 A C 2.082 179.914 177.584 0.414 0.000 1.175 280 A CA 1.402 53.617 52.037 0.296 0.000 0.628 280 A CB -0.589 18.551 19.000 0.234 0.000 0.814 280 A HN 0.474 nan 8.150 nan 0.000 0.444 281 L N -1.001 120.360 121.223 0.229 0.000 2.191 281 L HA -0.188 4.155 4.340 0.005 0.000 0.212 281 L C 2.755 179.831 176.870 0.343 0.000 1.103 281 L CA 0.961 55.903 54.840 0.169 0.000 0.769 281 L CB -0.308 41.765 42.059 0.023 0.000 0.908 281 L HN 0.447 nan 8.230 nan 0.000 0.438 282 A N -2.306 120.694 122.820 0.300 0.000 2.218 282 A HA -0.060 4.263 4.320 0.005 0.000 0.209 282 A C 1.028 178.786 177.584 0.290 0.000 1.168 282 A CA -0.091 52.099 52.037 0.255 0.000 0.804 282 A CB -0.569 18.529 19.000 0.163 0.000 0.834 282 A HN 0.323 nan 8.150 nan 0.000 0.482 283 H N 0.626 119.880 119.070 0.307 0.000 2.871 283 H HA 0.066 4.625 4.556 0.005 0.000 0.355 283 H C -1.761 173.675 175.328 0.181 0.000 1.092 283 H CA -0.933 55.248 56.048 0.221 0.000 1.420 283 H CB 1.027 30.916 29.762 0.211 0.000 1.400 283 H HN -0.005 nan 8.280 nan 0.000 0.604 284 P HA -0.167 nan 4.420 nan 0.000 0.221 284 P C 1.354 178.750 177.300 0.161 0.000 1.145 284 P CA 0.838 63.940 63.100 0.003 0.000 0.795 284 P CB -0.201 31.428 31.700 -0.118 0.000 0.775 285 F N -0.534 119.526 119.950 0.183 0.000 2.192 285 F HA -0.159 4.370 4.527 0.004 0.000 0.301 285 F C 1.358 176.933 175.800 -0.374 0.000 1.079 285 F CA 1.383 59.281 58.000 -0.170 0.000 1.303 285 F CB -0.605 38.133 39.000 -0.436 0.000 1.024 285 F HN -0.163 nan 8.300 nan 0.000 0.494 286 F N -0.225 119.772 119.950 0.078 0.000 2.732 286 F HA 0.092 4.621 4.527 0.004 0.000 0.303 286 F C 2.246 177.926 175.800 -0.201 0.000 1.110 286 F CA 0.041 57.939 58.000 -0.170 0.000 1.355 286 F CB -0.982 37.975 39.000 -0.072 0.000 1.081 286 F HN 0.033 nan 8.300 nan 0.000 0.565 287 Q N 1.434 121.225 119.800 -0.015 0.000 2.112 287 Q HA -0.214 4.128 4.340 0.005 0.000 0.206 287 Q C 0.730 176.680 176.000 -0.084 0.000 0.987 287 Q CA 2.056 57.841 55.803 -0.030 0.000 0.858 287 Q CB -0.215 28.509 28.738 -0.022 0.000 0.905 287 Q HN 0.494 nan 8.270 nan 0.000 0.420 288 D N -0.430 119.890 120.400 -0.134 0.000 2.525 288 D HA 0.055 4.698 4.640 0.005 0.000 0.229 288 D C 0.310 176.499 176.300 -0.184 0.000 1.202 288 D CA -0.350 53.566 54.000 -0.139 0.000 0.828 288 D CB -0.298 40.427 40.800 -0.124 0.000 1.008 288 D HN -0.039 nan 8.370 nan 0.000 0.493 289 V N 1.339 121.111 119.914 -0.237 0.000 2.763 289 V HA 0.364 4.487 4.120 0.005 0.000 0.306 289 V C 0.402 176.361 176.094 -0.225 0.000 1.059 289 V CA 0.792 62.919 62.300 -0.289 0.000 1.138 289 V CB 0.907 32.409 31.823 -0.535 0.000 0.940 289 V HN 0.628 nan 8.190 nan 0.000 0.489 290 T N 3.117 117.573 114.554 -0.162 0.000 2.804 290 T HA 0.481 4.834 4.350 0.005 0.000 0.290 290 T C -0.634 174.034 174.700 -0.054 0.000 1.099 290 T CA -0.868 61.175 62.100 -0.095 0.000 1.011 290 T CB 1.639 70.462 68.868 -0.075 0.000 1.291 290 T HN 0.651 nan 8.240 nan 0.000 0.523 291 K N 1.864 122.251 120.400 -0.023 0.000 2.606 291 K HA 0.428 4.751 4.320 0.005 0.000 0.196 291 K C -2.606 173.985 176.600 -0.016 0.000 1.048 291 K CA -1.700 54.588 56.287 0.001 0.000 1.017 291 K CB 0.295 32.816 32.500 0.034 0.000 1.413 291 K HN 0.409 nan 8.250 nan 0.000 0.568 292 P HA 0.032 nan 4.420 nan 0.000 0.272 292 P C -0.904 176.379 177.300 -0.029 0.000 1.230 292 P CA -0.573 62.505 63.100 -0.037 0.000 0.788 292 P CB 0.768 32.434 31.700 -0.056 0.000 0.949 293 V N 1.516 121.428 119.914 -0.003 0.000 2.394 293 V HA 0.406 4.529 4.120 0.005 0.000 0.282 293 V C -1.783 174.335 176.094 0.040 0.000 1.031 293 V CA -1.723 60.585 62.300 0.015 0.000 0.881 293 V CB 0.629 32.468 31.823 0.027 0.000 0.982 293 V HN 0.591 nan 8.190 nan 0.000 0.451 294 P HA 0.232 nan 4.420 nan 0.000 0.279 294 P C -0.703 176.709 177.300 0.186 0.000 1.252 294 P CA -0.413 62.753 63.100 0.110 0.000 0.811 294 P CB 0.791 32.431 31.700 -0.100 0.000 1.035 295 H N 2.346 121.537 119.070 0.203 0.000 2.761 295 H HA 0.309 4.867 4.556 0.005 0.000 0.284 295 H C -0.834 174.621 175.328 0.212 0.000 1.105 295 H CA -0.407 55.735 56.048 0.157 0.000 1.352 295 H CB 0.226 30.061 29.762 0.122 0.000 1.423 295 H HN 0.267 nan 8.280 nan 0.000 0.464 296 L N 5.333 126.419 121.223 -0.227 0.000 2.313 296 L HA 0.346 4.689 4.340 0.005 0.000 0.283 296 L C 0.167 176.858 176.870 -0.298 0.000 1.013 296 L CA -0.901 53.849 54.840 -0.149 0.000 0.816 296 L CB 1.735 43.747 42.059 -0.078 0.000 1.236 296 L HN 0.422 nan 8.230 nan 0.000 0.419 297 R N 4.183 124.574 120.500 -0.182 0.000 2.275 297 R HA 0.602 4.945 4.340 0.005 0.000 0.326 297 R C -0.744 175.534 176.300 -0.036 0.000 0.973 297 R CA -0.381 55.643 56.100 -0.127 0.000 0.854 297 R CB 0.608 30.869 30.300 -0.066 0.000 1.156 297 R HN 0.559 nan 8.270 nan 0.000 0.487 298 L N 0.000 121.203 121.223 -0.034 0.000 2.949 298 L HA 0.000 4.343 4.340 0.005 0.000 0.249 298 L CA 0.000 54.847 54.840 0.011 0.000 0.813 298 L CB 0.000 42.043 42.059 -0.027 0.000 0.961 298 L HN 0.000 nan 8.230 nan 0.000 0.502