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 2xtp_1_A DATA FIRST_RESID 21 DATA SEQUENCE SELRIILVGK TGTGKSAAGN SILRKQAFES KLGSQTLTKT CSKSQGSWGN DATA SEQUENCE REIVIIDTPD XFSWKDHCEA LYKEVQRCYL LSAPGPHVLL LVTQLGRYTS DATA SEQUENCE QDQQAAQRVK EIFGEDAXGH TIVLFTHKED LNGGSLXDYX HDSDNKALSK DATA SEQUENCE LVAACGGRIC AFNNRAEGSN QDDQVKELXD CIEDLLXEKN GDHYTNGLYS DATA SEQUENCE LIXXXXXXXX XXXXXVKEFK QSLIKYXETQ RSYT 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 21 S HA 0.000 nan 4.470 nan 0.000 0.327 21 S C 0.000 174.589 174.600 -0.019 0.000 1.055 21 S CA 0.000 58.203 58.200 0.005 0.000 1.107 21 S CB 0.000 63.204 63.200 0.007 0.000 0.593 22 E N 1.915 122.118 120.200 0.005 0.000 2.418 22 E HA 0.426 4.777 4.350 0.002 0.000 0.261 22 E C -0.547 176.017 176.600 -0.061 0.000 1.070 22 E CA -0.545 55.857 56.400 0.004 0.000 0.931 22 E CB 0.606 30.329 29.700 0.039 0.000 0.954 22 E HN 0.384 nan 8.360 nan 0.000 0.439 23 L N 2.473 123.665 121.223 -0.052 0.000 2.349 23 L HA 0.417 4.758 4.340 0.002 0.000 0.278 23 L C -0.968 175.965 176.870 0.104 0.000 0.996 23 L CA -0.443 54.326 54.840 -0.119 0.000 0.825 23 L CB 1.448 43.438 42.059 -0.115 0.000 1.243 23 L HN 0.547 nan 8.230 nan 0.000 0.412 24 R N 6.130 126.835 120.500 0.342 0.000 2.338 24 R HA 0.667 5.008 4.340 0.002 0.000 0.317 24 R C -1.131 175.233 176.300 0.108 0.000 0.968 24 R CA -0.516 55.684 56.100 0.167 0.000 0.849 24 R CB 1.483 31.825 30.300 0.070 0.000 1.128 24 R HN 0.599 nan 8.270 nan 0.000 0.448 25 I N 4.440 125.037 120.570 0.045 0.000 2.465 25 I HA 0.409 4.580 4.170 0.002 0.000 0.291 25 I C -0.215 175.874 176.117 -0.047 0.000 1.014 25 I CA -0.788 60.510 61.300 -0.003 0.000 1.093 25 I CB 2.017 40.016 38.000 -0.002 0.000 1.267 25 I HN 0.410 nan 8.210 nan 0.000 0.431 26 I N 6.430 126.934 120.570 -0.110 0.000 2.377 26 I HA 0.382 4.553 4.170 0.002 0.000 0.293 26 I C -0.519 175.507 176.117 -0.153 0.000 0.987 26 I CA -0.635 60.581 61.300 -0.140 0.000 1.185 26 I CB 1.555 39.414 38.000 -0.234 0.000 1.341 26 I HN 0.289 nan 8.210 nan 0.000 0.455 27 L N 7.255 128.379 121.223 -0.165 0.000 2.289 27 L HA 0.680 5.021 4.340 0.002 0.000 0.285 27 L C -0.307 176.475 176.870 -0.145 0.000 1.049 27 L CA -0.761 53.970 54.840 -0.181 0.000 0.804 27 L CB 1.399 43.305 42.059 -0.254 0.000 1.195 27 L HN 0.394 nan 8.230 nan 0.000 0.428 28 V N -0.412 119.437 119.914 -0.108 0.000 3.159 28 V HA 1.097 5.218 4.120 0.002 0.000 0.308 28 V C -0.214 175.841 176.094 -0.065 0.000 1.190 28 V CA -0.474 61.796 62.300 -0.050 0.000 1.037 28 V CB 1.677 33.531 31.823 0.052 0.000 1.060 28 V HN 0.944 nan 8.190 nan 0.000 0.437 29 G N 0.549 109.322 108.800 -0.045 0.000 2.358 29 G HA2 0.339 4.300 3.960 0.002 0.000 0.303 29 G HA3 0.339 4.300 3.960 0.002 0.000 0.303 29 G C -1.282 173.606 174.900 -0.019 0.000 1.537 29 G CA -0.537 44.539 45.100 -0.039 0.000 0.928 29 G HN 1.089 nan 8.290 nan 0.000 0.656 30 K N 0.381 120.781 120.400 -0.001 0.000 2.485 30 K HA 0.296 4.617 4.320 0.002 0.000 0.277 30 K C 0.617 177.255 176.600 0.064 0.000 0.990 30 K CA 0.260 56.574 56.287 0.044 0.000 0.994 30 K CB 0.102 32.604 32.500 0.002 0.000 0.906 30 K HN 0.463 nan 8.250 nan 0.000 0.488 31 T N 2.639 117.290 114.554 0.160 0.000 2.905 31 T HA 0.126 4.477 4.350 0.002 0.000 0.299 31 T C 1.065 175.821 174.700 0.094 0.000 1.024 31 T CA 1.129 63.328 62.100 0.166 0.000 1.151 31 T CB 0.351 69.419 68.868 0.334 0.000 0.987 31 T HN 0.874 nan 8.240 nan 0.000 0.535 32 G N 2.578 111.421 108.800 0.072 0.000 2.194 32 G HA2 -0.332 3.629 3.960 0.002 0.000 0.236 32 G HA3 -0.332 3.629 3.960 0.002 0.000 0.236 32 G C 1.038 175.975 174.900 0.063 0.000 0.987 32 G CA 0.696 45.833 45.100 0.061 0.000 0.635 32 G HN 0.997 nan 8.290 nan 0.000 0.520 33 T N -1.471 113.112 114.554 0.048 0.000 3.088 33 T HA 0.416 4.767 4.350 0.002 0.000 0.259 33 T C 2.203 176.951 174.700 0.079 0.000 1.122 33 T CA 1.579 63.713 62.100 0.057 0.000 1.095 33 T CB 0.176 69.054 68.868 0.016 0.000 0.930 33 T HN 2.265 nan 8.240 nan 0.000 0.508 34 G N 2.526 111.359 108.800 0.054 0.000 2.164 34 G HA2 -0.277 3.684 3.960 0.002 0.000 0.212 34 G HA3 -0.277 3.684 3.960 0.002 0.000 0.212 34 G C 0.598 175.507 174.900 0.014 0.000 1.031 34 G CA 0.382 45.513 45.100 0.051 0.000 0.730 34 G HN 0.777 nan 8.290 nan 0.000 0.501 35 K N -0.448 119.932 120.400 -0.033 0.000 2.057 35 K HA 0.003 4.324 4.320 0.002 0.000 0.207 35 K C 2.299 178.845 176.600 -0.088 0.000 1.049 35 K CA 1.856 58.092 56.287 -0.085 0.000 0.931 35 K CB -0.367 32.054 32.500 -0.132 0.000 0.714 35 K HN 0.242 nan 8.250 nan 0.000 0.440 36 S N 1.502 117.154 115.700 -0.080 0.000 2.368 36 S HA -0.092 4.379 4.470 0.002 0.000 0.225 36 S C 2.302 176.964 174.600 0.104 0.000 1.030 36 S CA 1.136 59.308 58.200 -0.048 0.000 0.999 36 S CB -0.404 62.793 63.200 -0.005 0.000 0.844 36 S HN 0.557 nan 8.310 nan 0.000 0.459 37 A N 1.546 124.418 122.820 0.087 0.000 1.972 37 A HA 0.117 4.438 4.320 0.002 0.000 0.219 37 A C 2.323 179.998 177.584 0.151 0.000 1.169 37 A CA 1.634 53.737 52.037 0.110 0.000 0.635 37 A CB -0.969 18.077 19.000 0.076 0.000 0.810 37 A HN 0.512 nan 8.150 nan 0.000 0.446 38 A N -0.385 122.522 122.820 0.145 0.000 1.898 38 A HA 0.141 4.462 4.320 0.002 0.000 0.216 38 A C 2.423 180.151 177.584 0.240 0.000 1.181 38 A CA 1.837 54.015 52.037 0.235 0.000 0.620 38 A CB -1.400 17.619 19.000 0.031 0.000 0.819 38 A HN 0.726 nan 8.150 nan 0.000 0.442 39 G N 0.167 109.066 108.800 0.166 0.000 2.440 39 G HA2 -0.309 3.652 3.960 0.002 0.000 0.218 39 G HA3 -0.309 3.652 3.960 0.002 0.000 0.218 39 G C 1.387 176.477 174.900 0.317 0.000 1.154 39 G CA 1.215 46.482 45.100 0.278 0.000 0.767 39 G HN 0.536 nan 8.290 nan 0.000 0.552 40 N N 0.531 119.400 118.700 0.282 0.000 2.188 40 N HA -0.075 4.666 4.740 0.002 0.000 0.184 40 N C 2.376 177.953 175.510 0.112 0.000 1.018 40 N CA 1.228 54.373 53.050 0.157 0.000 0.858 40 N CB -0.492 38.069 38.487 0.123 0.000 0.989 40 N HN 0.272 nan 8.380 nan 0.000 0.426 41 S N 0.609 116.388 115.700 0.131 0.000 2.368 41 S HA 0.027 4.498 4.470 0.002 0.000 0.225 41 S C 1.971 176.611 174.600 0.067 0.000 1.030 41 S CA 0.641 58.877 58.200 0.060 0.000 0.999 41 S CB -0.205 62.998 63.200 0.005 0.000 0.844 41 S HN 0.212 nan 8.310 nan 0.000 0.459 42 I N 1.062 121.729 120.570 0.162 0.000 2.226 42 I HA -0.159 4.012 4.170 0.002 0.000 0.245 42 I C 1.849 178.034 176.117 0.113 0.000 1.100 42 I CA 1.168 62.543 61.300 0.125 0.000 1.374 42 I CB -0.244 37.845 38.000 0.148 0.000 1.057 42 I HN 0.284 nan 8.210 nan 0.000 0.413 43 L N -0.242 121.048 121.223 0.113 0.000 2.554 43 L HA 0.083 4.424 4.340 0.002 0.000 0.226 43 L C 0.663 177.576 176.870 0.072 0.000 1.137 43 L CA 0.149 55.042 54.840 0.088 0.000 0.863 43 L CB -0.187 41.896 42.059 0.039 0.000 0.985 43 L HN 0.200 nan 8.230 nan 0.000 0.451 44 R N 0.822 121.364 120.500 0.070 0.000 3.525 44 R HA -0.195 4.146 4.340 0.002 0.000 0.276 44 R C -0.488 175.824 176.300 0.020 0.000 1.116 44 R CA 0.901 57.030 56.100 0.049 0.000 0.745 44 R CB -1.746 28.597 30.300 0.072 0.000 1.185 44 R HN 0.532 nan 8.270 nan 0.000 0.454 45 K N -2.775 117.627 120.400 0.005 0.000 2.615 45 K HA 0.287 4.608 4.320 0.002 0.000 0.291 45 K C -0.963 175.617 176.600 -0.035 0.000 1.017 45 K CA -1.238 55.037 56.287 -0.021 0.000 0.882 45 K CB 0.897 33.373 32.500 -0.040 0.000 1.522 45 K HN -0.144 nan 8.250 nan 0.000 0.412 46 Q N 1.097 120.872 119.800 -0.042 0.000 3.004 46 Q HA 0.256 4.597 4.340 0.002 0.000 0.256 46 Q C 0.467 176.395 176.000 -0.120 0.000 1.387 46 Q CA 0.410 56.186 55.803 -0.045 0.000 0.962 46 Q CB -0.068 28.655 28.738 -0.025 0.000 1.676 46 Q HN 0.720 nan 8.270 nan 0.000 0.568 47 A N 2.441 125.126 122.820 -0.226 0.000 1.929 47 A HA 0.083 4.404 4.320 0.002 0.000 0.216 47 A C -0.139 177.007 177.584 -0.731 0.000 1.176 47 A CA 0.865 52.568 52.037 -0.557 0.000 0.628 47 A CB 0.112 18.604 19.000 -0.846 0.000 0.816 47 A HN 0.514 nan 8.150 nan 0.000 0.444 48 F N -0.873 119.076 119.950 -0.002 0.000 2.563 48 F HA 0.427 4.955 4.527 0.002 0.000 0.316 48 F C 0.183 175.978 175.800 -0.008 0.000 1.076 48 F CA -1.463 56.531 58.000 -0.011 0.000 0.921 48 F CB 1.201 40.191 39.000 -0.017 0.000 1.209 48 F HN 0.114 nan 8.300 nan 0.000 0.462 49 E N 1.440 121.744 120.200 0.173 0.000 2.415 49 E HA 0.288 4.639 4.350 0.002 0.000 0.260 49 E C -0.838 175.816 176.600 0.089 0.000 1.016 49 E CA 0.371 56.826 56.400 0.092 0.000 0.924 49 E CB 0.457 30.194 29.700 0.063 0.000 0.961 49 E HN 0.543 nan 8.360 nan 0.000 0.459 50 S N 4.288 120.029 115.700 0.068 0.000 2.590 50 S HA 0.211 4.682 4.470 0.002 0.000 0.286 50 S C -1.572 173.054 174.600 0.043 0.000 1.147 50 S CA -0.872 57.362 58.200 0.058 0.000 0.963 50 S CB 0.823 64.067 63.200 0.075 0.000 1.124 50 S HN 0.488 nan 8.310 nan 0.000 0.458 51 K N 4.984 125.405 120.400 0.035 0.000 2.413 51 K HA 0.426 4.747 4.320 0.002 0.000 0.257 51 K C -0.517 176.099 176.600 0.026 0.000 0.946 51 K CA -0.879 55.425 56.287 0.027 0.000 0.823 51 K CB 0.718 33.232 32.500 0.024 0.000 1.109 51 K HN 0.567 nan 8.250 nan 0.000 0.427 52 L N 3.026 124.262 121.223 0.021 0.000 2.578 52 L HA -0.009 4.332 4.340 0.002 0.000 0.279 52 L C 1.478 178.360 176.870 0.020 0.000 1.227 52 L CA 2.046 56.898 54.840 0.019 0.000 0.900 52 L CB -0.028 42.039 42.059 0.012 0.000 1.144 52 L HN 1.146 nan 8.230 nan 0.000 0.496 53 G N 2.934 111.748 108.800 0.023 0.000 2.176 53 G HA2 -0.235 3.726 3.960 0.002 0.000 0.253 53 G HA3 -0.235 3.726 3.960 0.002 0.000 0.253 53 G C 0.376 175.292 174.900 0.026 0.000 0.979 53 G CA 0.306 45.421 45.100 0.024 0.000 0.641 53 G HN 0.601 nan 8.290 nan 0.000 0.530 54 S N 0.188 115.905 115.700 0.029 0.000 2.568 54 S HA 0.661 5.132 4.470 0.002 0.000 0.293 54 S C -0.494 174.127 174.600 0.036 0.000 1.089 54 S CA -0.784 57.434 58.200 0.030 0.000 0.945 54 S CB 1.960 65.176 63.200 0.027 0.000 1.077 54 S HN 0.311 nan 8.310 nan 0.000 0.485 55 Q N 1.803 121.626 119.800 0.038 0.000 2.286 55 Q HA 0.321 4.662 4.340 0.002 0.000 0.257 55 Q C -0.282 175.744 176.000 0.043 0.000 0.941 55 Q CA 0.162 55.992 55.803 0.044 0.000 0.912 55 Q CB 0.859 29.623 28.738 0.044 0.000 1.192 55 Q HN 0.569 nan 8.270 nan 0.000 0.410 56 T N 2.957 117.537 114.554 0.044 0.000 2.856 56 T HA 0.533 4.884 4.350 0.002 0.000 0.292 56 T C -0.086 174.637 174.700 0.038 0.000 0.980 56 T CA -0.437 61.684 62.100 0.035 0.000 1.091 56 T CB 0.493 69.377 68.868 0.026 0.000 0.936 56 T HN 0.375 nan 8.240 nan 0.000 0.503 57 L N 2.985 124.226 121.223 0.031 0.000 2.446 57 L HA 0.394 4.735 4.340 0.002 0.000 0.268 57 L C -0.554 176.304 176.870 -0.019 0.000 0.975 57 L CA -0.511 54.346 54.840 0.030 0.000 0.848 57 L CB 1.548 43.660 42.059 0.087 0.000 1.225 57 L HN 0.601 nan 8.230 nan 0.000 0.410 58 T N 3.915 118.420 114.554 -0.082 0.000 2.749 58 T HA 0.245 4.596 4.350 0.002 0.000 0.295 58 T C 0.919 175.525 174.700 -0.157 0.000 0.936 58 T CA -0.397 61.631 62.100 -0.119 0.000 1.060 58 T CB 1.367 70.129 68.868 -0.177 0.000 0.904 58 T HN 0.589 nan 8.240 nan 0.000 0.500 59 K N 1.381 121.718 120.400 -0.105 0.000 2.284 59 K HA 0.121 4.442 4.320 0.002 0.000 0.198 59 K C 1.076 177.605 176.600 -0.119 0.000 1.048 59 K CA 0.337 56.566 56.287 -0.097 0.000 0.987 59 K CB 0.469 32.946 32.500 -0.038 0.000 0.800 59 K HN 0.474 nan 8.250 nan 0.000 0.486 60 T N -0.434 114.048 114.554 -0.119 0.000 2.883 60 T HA 0.272 4.623 4.350 0.002 0.000 0.301 60 T C -0.845 173.773 174.700 -0.138 0.000 1.158 60 T CA -0.807 61.230 62.100 -0.106 0.000 1.007 60 T CB 0.978 69.819 68.868 -0.045 0.000 1.186 60 T HN 0.081 nan 8.240 nan 0.000 0.499 61 C N 3.439 122.661 119.300 -0.130 0.000 2.676 61 C HA 0.693 5.154 4.460 0.002 0.000 0.416 61 C C 0.906 175.879 174.990 -0.028 0.000 1.299 61 C CA -0.317 58.631 59.018 -0.116 0.000 2.048 61 C CB -0.712 26.995 27.740 -0.055 0.000 2.713 61 C HN 0.935 nan 8.230 nan 0.000 0.624 62 S N 1.730 117.437 115.700 0.012 0.000 2.638 62 S HA 0.814 5.285 4.470 0.002 0.000 0.274 62 S C -1.420 173.311 174.600 0.219 0.000 1.157 62 S CA -0.986 57.284 58.200 0.116 0.000 0.826 62 S CB 1.560 64.862 63.200 0.169 0.000 1.139 62 S HN 0.868 nan 8.310 nan 0.000 0.474 63 K N -0.380 120.152 120.400 0.219 0.000 2.435 63 K HA 0.861 5.183 4.320 0.002 0.000 0.251 63 K C -0.871 175.809 176.600 0.134 0.000 0.954 63 K CA -0.638 55.793 56.287 0.240 0.000 0.820 63 K CB 2.045 34.621 32.500 0.126 0.000 1.292 63 K HN 0.593 nan 8.250 nan 0.000 0.436 64 S N 0.486 116.244 115.700 0.096 0.000 2.638 64 S HA 0.400 4.871 4.470 0.002 0.000 0.274 64 S C -1.773 172.821 174.600 -0.011 0.000 1.157 64 S CA -0.670 57.469 58.200 -0.101 0.000 0.826 64 S CB 1.742 64.654 63.200 -0.480 0.000 1.139 64 S HN 0.689 nan 8.310 nan 0.000 0.474 65 Q N 0.049 119.829 119.800 -0.034 0.000 2.421 65 Q HA 0.706 5.047 4.340 0.002 0.000 0.280 65 Q C -0.190 175.813 176.000 0.004 0.000 1.085 65 Q CA -0.975 54.833 55.803 0.008 0.000 0.807 65 Q CB 2.243 30.989 28.738 0.014 0.000 1.405 65 Q HN 0.859 nan 8.270 nan 0.000 0.419 66 G N 0.266 109.088 108.800 0.036 0.000 2.871 66 G HA2 0.709 4.670 3.960 0.002 0.000 0.282 66 G HA3 0.709 4.670 3.960 0.002 0.000 0.282 66 G C -1.327 173.616 174.900 0.072 0.000 1.212 66 G CA -0.178 44.951 45.100 0.048 0.000 0.812 66 G HN 0.677 nan 8.290 nan 0.000 0.547 67 S N -1.493 114.271 115.700 0.106 0.000 2.570 67 S HA 0.738 5.209 4.470 0.002 0.000 0.270 67 S C -1.964 172.779 174.600 0.239 0.000 1.149 67 S CA -0.608 57.666 58.200 0.122 0.000 0.837 67 S CB 2.487 65.718 63.200 0.053 0.000 1.124 67 S HN 1.305 nan 8.310 nan 0.000 0.465 68 W N 1.036 122.337 121.300 0.002 0.000 3.624 68 W HA 0.447 5.108 4.660 0.001 0.000 0.312 68 W C 0.333 176.852 176.519 -0.001 0.000 1.203 68 W CA 0.123 57.470 57.345 0.004 0.000 1.225 68 W CB 1.216 30.684 29.460 0.013 0.000 1.321 68 W HN 1.815 nan 8.180 nan 0.000 0.506 69 G N 5.498 114.073 108.800 -0.377 0.000 2.366 69 G HA2 -0.388 3.573 3.960 0.002 0.000 0.299 69 G HA3 -0.388 3.573 3.960 0.002 0.000 0.299 69 G C 0.623 175.492 174.900 -0.053 0.000 1.020 69 G CA 0.939 45.923 45.100 -0.192 0.000 1.026 69 G HN 0.887 nan 8.290 nan 0.000 0.512 70 N N -2.111 116.549 118.700 -0.066 0.000 2.778 70 N HA -0.228 4.513 4.740 0.002 0.000 0.249 70 N C 0.840 176.352 175.510 0.003 0.000 1.069 70 N CA 1.938 54.970 53.050 -0.030 0.000 0.831 70 N CB -0.421 38.046 38.487 -0.034 0.000 1.142 70 N HN 1.151 nan 8.380 nan 0.000 0.573 71 R N 0.886 121.406 120.500 0.032 0.000 2.711 71 R HA 0.545 4.886 4.340 0.002 0.000 0.284 71 R C -0.565 175.768 176.300 0.055 0.000 0.968 71 R CA -0.666 55.457 56.100 0.038 0.000 0.924 71 R CB 1.789 32.111 30.300 0.038 0.000 1.162 71 R HN 0.028 nan 8.270 nan 0.000 0.465 72 E N 2.690 122.913 120.200 0.038 0.000 2.313 72 E HA 0.218 4.569 4.350 0.002 0.000 0.276 72 E C -0.737 175.893 176.600 0.051 0.000 1.031 72 E CA -0.485 55.941 56.400 0.044 0.000 0.857 72 E CB 0.889 30.608 29.700 0.031 0.000 1.040 72 E HN 0.460 nan 8.360 nan 0.000 0.408 73 I N 4.614 125.225 120.570 0.068 0.000 2.354 73 I HA 0.239 4.410 4.170 0.002 0.000 0.292 73 I C -0.838 175.319 176.117 0.067 0.000 0.989 73 I CA -0.953 60.389 61.300 0.070 0.000 1.188 73 I CB 1.731 39.787 38.000 0.093 0.000 1.342 73 I HN 0.275 nan 8.210 nan 0.000 0.457 74 V N 7.643 127.598 119.914 0.069 0.000 2.409 74 V HA 0.467 4.588 4.120 0.002 0.000 0.291 74 V C -0.020 176.130 176.094 0.094 0.000 1.020 74 V CA -0.433 61.912 62.300 0.075 0.000 0.848 74 V CB 1.757 33.617 31.823 0.062 0.000 0.990 74 V HN 0.475 nan 8.190 nan 0.000 0.430 75 I N 5.831 126.487 120.570 0.144 0.000 2.406 75 I HA 0.501 4.672 4.170 0.002 0.000 0.290 75 I C -0.954 175.293 176.117 0.217 0.000 0.999 75 I CA -0.623 60.785 61.300 0.180 0.000 1.124 75 I CB 2.099 40.269 38.000 0.282 0.000 1.289 75 I HN 0.428 nan 8.210 nan 0.000 0.441 76 I N 5.185 125.793 120.570 0.065 0.000 2.330 76 I HA 0.244 4.415 4.170 0.002 0.000 0.289 76 I C -0.148 175.867 176.117 -0.171 0.000 1.001 76 I CA -0.153 61.155 61.300 0.013 0.000 1.193 76 I CB 1.017 39.031 38.000 0.023 0.000 1.345 76 I HN 0.411 nan 8.210 nan 0.000 0.461 77 D N 4.291 124.485 120.400 -0.344 0.000 2.210 77 D HA 0.500 5.141 4.640 0.002 0.000 0.249 77 D C -0.253 175.827 176.300 -0.366 0.000 1.062 77 D CA -0.112 53.550 54.000 -0.564 0.000 0.891 77 D CB 1.236 41.386 40.800 -1.082 0.000 1.186 77 D HN 0.594 nan 8.370 nan 0.000 0.432 78 T N 0.216 114.529 114.554 -0.403 0.000 2.940 78 T HA 0.707 5.058 4.350 0.002 0.000 0.288 78 T C -2.662 171.654 174.700 -0.641 0.000 1.033 78 T CA -2.174 59.573 62.100 -0.589 0.000 1.033 78 T CB 1.643 70.128 68.868 -0.639 0.000 1.079 78 T HN 0.082 nan 8.240 nan 0.000 0.496 79 P HA 0.295 nan 4.420 nan 0.000 0.271 79 P C -0.297 176.635 177.300 -0.614 0.000 1.218 79 P CA -0.189 62.544 63.100 -0.611 0.000 0.780 79 P CB 0.192 31.567 31.700 -0.541 0.000 0.901 83 S N -0.286 115.354 115.700 -0.099 0.000 2.575 83 S HA 0.060 4.531 4.470 0.002 0.000 0.215 83 S C 0.295 175.007 174.600 0.186 0.000 0.966 83 S CA 0.005 58.209 58.200 0.005 0.000 0.911 83 S CB 0.317 63.508 63.200 -0.014 0.000 0.780 83 S HN 0.134 nan 8.310 nan 0.000 0.514 84 W N 1.724 123.019 121.300 -0.008 0.000 2.365 84 W HA 0.478 5.140 4.660 0.002 0.000 0.410 84 W C 1.282 177.760 176.519 -0.069 0.000 1.634 84 W CA -1.613 55.710 57.345 -0.036 0.000 1.761 84 W CB -0.016 29.423 29.460 -0.035 0.000 1.485 84 W HN -0.113 nan 8.180 nan 0.000 0.706 85 K N 0.175 120.689 120.400 0.191 0.000 2.426 85 K HA 0.054 4.375 4.320 0.002 0.000 0.193 85 K C 0.573 177.179 176.600 0.009 0.000 1.028 85 K CA 0.508 56.839 56.287 0.074 0.000 1.047 85 K CB -0.270 32.267 32.500 0.061 0.000 0.821 85 K HN 0.536 nan 8.250 nan 0.000 0.513 86 D N 0.346 120.750 120.400 0.007 0.000 2.339 86 D HA 0.079 4.720 4.640 0.002 0.000 0.245 86 D C -0.585 175.528 176.300 -0.312 0.000 1.115 86 D CA -0.183 53.797 54.000 -0.032 0.000 0.917 86 D CB 0.193 41.034 40.800 0.070 0.000 1.192 86 D HN 0.274 nan 8.370 nan 0.000 0.428 87 H N -0.825 118.207 119.070 -0.064 0.000 2.471 87 H HA 0.370 4.927 4.556 0.002 0.000 0.234 87 H C 0.175 175.340 175.328 -0.271 0.000 1.388 87 H CA -0.712 55.218 56.048 -0.197 0.000 1.198 87 H CB 0.202 29.942 29.762 -0.036 0.000 1.714 87 H HN 0.803 nan 8.280 nan 0.000 0.536 88 C N -1.041 118.140 119.300 -0.198 0.000 2.396 88 C HA 0.303 4.764 4.460 0.002 0.000 0.359 88 C C 1.960 176.829 174.990 -0.202 0.000 1.307 88 C CA -0.660 58.291 59.018 -0.113 0.000 2.392 88 C CB 1.590 29.308 27.740 -0.037 0.000 2.245 88 C HN 0.521 nan 8.230 nan 0.000 0.615 89 E N 0.754 120.952 120.200 -0.004 0.000 2.085 89 E HA -0.132 4.219 4.350 0.002 0.000 0.194 89 E C 2.392 179.019 176.600 0.044 0.000 0.994 89 E CA 1.951 58.409 56.400 0.097 0.000 0.801 89 E CB -0.844 28.923 29.700 0.111 0.000 0.743 89 E HN 0.872 nan 8.360 nan 0.000 0.453 90 A N 1.273 124.095 122.820 0.003 0.000 1.933 90 A HA -0.158 4.163 4.320 0.002 0.000 0.218 90 A C 2.274 179.855 177.584 -0.005 0.000 1.175 90 A CA 1.274 53.318 52.037 0.012 0.000 0.628 90 A CB -0.593 18.414 19.000 0.012 0.000 0.814 90 A HN 0.250 nan 8.150 nan 0.000 0.444 91 L N -1.304 119.851 121.223 -0.113 0.000 2.012 91 L HA -0.182 4.159 4.340 0.002 0.000 0.210 91 L C 2.338 179.139 176.870 -0.114 0.000 1.073 91 L CA 2.106 56.851 54.840 -0.159 0.000 0.748 91 L CB -0.746 41.088 42.059 -0.375 0.000 0.891 91 L HN 0.458 nan 8.230 nan 0.000 0.431 92 Y N 0.154 120.473 120.300 0.033 0.000 2.224 92 Y HA -0.219 4.332 4.550 0.002 0.000 0.289 92 Y C 2.672 178.606 175.900 0.056 0.000 1.146 92 Y CA 1.615 59.733 58.100 0.030 0.000 1.182 92 Y CB -0.906 37.575 38.460 0.035 0.000 0.983 92 Y HN 0.274 nan 8.280 nan 0.000 0.524 93 K N 0.389 120.901 120.400 0.187 0.000 2.026 93 K HA -0.188 4.133 4.320 0.002 0.000 0.208 93 K C 1.810 178.478 176.600 0.113 0.000 1.048 93 K CA 1.675 58.034 56.287 0.120 0.000 0.929 93 K CB 0.005 32.557 32.500 0.086 0.000 0.713 93 K HN 0.177 nan 8.250 nan 0.000 0.439 94 E N 0.466 120.756 120.200 0.150 0.000 2.150 94 E HA -0.115 4.236 4.350 0.002 0.000 0.193 94 E C 2.115 178.942 176.600 0.378 0.000 0.985 94 E CA 0.764 57.297 56.400 0.223 0.000 0.814 94 E CB -0.062 29.784 29.700 0.243 0.000 0.752 94 E HN 0.160 nan 8.360 nan 0.000 0.466 95 V N 1.432 121.515 119.914 0.282 0.000 2.295 95 V HA -0.280 3.841 4.120 0.002 0.000 0.246 95 V C 2.667 178.910 176.094 0.247 0.000 1.049 95 V CA 2.044 64.451 62.300 0.177 0.000 1.024 95 V CB -0.519 31.245 31.823 -0.099 0.000 0.648 95 V HN 0.276 nan 8.190 nan 0.000 0.447 96 Q N -0.104 119.758 119.800 0.103 0.000 2.096 96 Q HA -0.247 4.094 4.340 0.002 0.000 0.204 96 Q C 2.466 178.371 176.000 -0.158 0.000 0.982 96 Q CA 1.870 57.508 55.803 -0.276 0.000 0.850 96 Q CB -0.082 28.419 28.738 -0.395 0.000 0.901 96 Q HN 0.554 nan 8.270 nan 0.000 0.422 97 R N -0.381 120.119 120.500 0.001 0.000 2.081 97 R HA -0.158 4.183 4.340 0.002 0.000 0.235 97 R C 2.659 179.022 176.300 0.105 0.000 1.131 97 R CA 1.312 57.432 56.100 0.033 0.000 0.960 97 R CB -0.839 29.490 30.300 0.049 0.000 0.856 97 R HN 0.416 nan 8.270 nan 0.000 0.436 98 C N 0.161 119.593 119.300 0.220 0.000 2.413 98 C HA -0.154 4.307 4.460 0.002 0.000 0.276 98 C C 2.424 177.566 174.990 0.253 0.000 1.248 98 C CA 0.665 59.849 59.018 0.276 0.000 1.742 98 C CB -0.989 27.052 27.740 0.502 0.000 2.017 98 C HN 0.452 nan 8.230 nan 0.000 0.481 99 Y N 0.946 121.311 120.300 0.109 0.000 2.181 99 Y HA -0.061 4.490 4.550 0.002 0.000 0.288 99 Y C 2.382 178.333 175.900 0.085 0.000 1.146 99 Y CA 1.883 60.012 58.100 0.048 0.000 1.164 99 Y CB -0.438 37.909 38.460 -0.188 0.000 0.982 99 Y HN 0.274 nan 8.280 nan 0.000 0.515 100 L N -0.871 120.418 121.223 0.109 0.000 2.046 100 L HA -0.242 4.099 4.340 0.002 0.000 0.208 100 L C 2.124 179.048 176.870 0.089 0.000 1.077 100 L CA 1.163 56.037 54.840 0.057 0.000 0.747 100 L CB -0.611 41.428 42.059 -0.032 0.000 0.896 100 L HN 0.247 nan 8.230 nan 0.000 0.432 101 L N -0.716 120.563 121.223 0.094 0.000 2.291 101 L HA -0.109 4.232 4.340 0.002 0.000 0.214 101 L C 2.315 179.234 176.870 0.082 0.000 1.120 101 L CA 1.197 56.084 54.840 0.079 0.000 0.799 101 L CB -0.314 41.791 42.059 0.076 0.000 0.925 101 L HN 0.368 nan 8.230 nan 0.000 0.446 102 S N -1.283 114.493 115.700 0.126 0.000 2.539 102 S HA 0.325 4.796 4.470 0.002 0.000 0.221 102 S C 0.926 175.537 174.600 0.019 0.000 0.987 102 S CA -0.158 58.087 58.200 0.076 0.000 0.929 102 S CB 0.096 63.351 63.200 0.092 0.000 0.832 102 S HN 0.152 nan 8.310 nan 0.000 0.492 103 A N 3.541 126.444 122.820 0.138 0.000 2.531 103 A HA 0.425 4.746 4.320 0.002 0.000 0.236 103 A C -0.923 176.580 177.584 -0.135 0.000 1.062 103 A CA -0.889 51.194 52.037 0.076 0.000 0.760 103 A CB -0.035 19.079 19.000 0.190 0.000 0.995 103 A HN 0.395 nan 8.150 nan 0.000 0.501 104 P HA 0.256 nan 4.420 nan 0.000 0.257 104 P C 0.356 177.195 177.300 -0.768 0.000 1.281 104 P CA 0.988 63.896 63.100 -0.321 0.000 0.826 104 P CB 0.073 31.629 31.700 -0.240 0.000 1.237 105 G N 0.750 108.942 108.800 -1.012 0.000 2.352 105 G HA2 0.178 4.139 3.960 0.002 0.000 0.305 105 G HA3 0.178 4.139 3.960 0.002 0.000 0.305 105 G C -3.639 170.838 174.900 -0.705 0.000 1.537 105 G CA -0.884 43.473 45.100 -1.238 0.000 0.959 105 G HN -0.260 nan 8.290 nan 0.000 0.668 106 P HA 0.290 nan 4.420 nan 0.000 0.279 106 P C 0.101 177.242 177.300 -0.264 0.000 1.239 106 P CA -0.023 62.908 63.100 -0.282 0.000 0.789 106 P CB 1.119 32.689 31.700 -0.216 0.000 0.933 107 H N 0.232 119.293 119.070 -0.015 0.000 2.428 107 H HA 0.092 4.649 4.556 0.001 0.000 0.296 107 H C 0.470 175.894 175.328 0.160 0.000 1.062 107 H CA 1.092 57.202 56.048 0.104 0.000 1.350 107 H CB 0.206 30.024 29.762 0.094 0.000 1.403 107 H HN 0.088 nan 8.280 nan 0.000 0.533 108 V N 0.884 120.882 119.914 0.141 0.000 2.808 108 V HA 0.247 4.368 4.120 0.002 0.000 0.308 108 V C -1.178 174.882 176.094 -0.056 0.000 1.099 108 V CA -0.923 61.416 62.300 0.063 0.000 0.920 108 V CB 2.592 34.438 31.823 0.038 0.000 1.014 108 V HN -0.012 nan 8.190 nan 0.000 0.425 109 L N 4.733 125.895 121.223 -0.101 0.000 2.313 109 L HA 0.594 4.935 4.340 0.002 0.000 0.283 109 L C -0.637 176.153 176.870 -0.133 0.000 1.013 109 L CA -0.333 54.402 54.840 -0.175 0.000 0.816 109 L CB 1.524 43.425 42.059 -0.263 0.000 1.236 109 L HN 0.480 nan 8.230 nan 0.000 0.419 110 L N 4.694 125.832 121.223 -0.142 0.000 2.277 110 L HA 0.488 4.829 4.340 0.002 0.000 0.284 110 L C -0.870 175.909 176.870 -0.151 0.000 1.028 110 L CA -0.425 54.323 54.840 -0.152 0.000 0.835 110 L CB 1.127 43.082 42.059 -0.174 0.000 1.215 110 L HN 0.474 nan 8.230 nan 0.000 0.425 111 L N 6.809 127.946 121.223 -0.144 0.000 2.261 111 L HA 0.452 4.793 4.340 0.002 0.000 0.289 111 L C -0.752 176.014 176.870 -0.173 0.000 1.059 111 L CA 0.018 54.785 54.840 -0.122 0.000 0.816 111 L CB 1.106 43.117 42.059 -0.080 0.000 1.191 111 L HN 0.355 nan 8.230 nan 0.000 0.431 112 V N 4.700 124.524 119.914 -0.151 0.000 2.383 112 V HA 0.593 4.714 4.120 0.002 0.000 0.275 112 V C 0.492 176.506 176.094 -0.132 0.000 1.036 112 V CA -0.149 62.048 62.300 -0.172 0.000 0.889 112 V CB 1.127 32.865 31.823 -0.142 0.000 0.985 112 V HN 0.906 nan 8.190 nan 0.000 0.459 113 T N 1.913 116.356 114.554 -0.185 0.000 2.916 113 T HA 0.593 4.944 4.350 0.002 0.000 0.292 113 T C -0.726 173.958 174.700 -0.026 0.000 1.064 113 T CA -0.796 61.243 62.100 -0.101 0.000 1.011 113 T CB 2.051 70.854 68.868 -0.109 0.000 1.152 113 T HN 0.586 nan 8.240 nan 0.000 0.510 114 Q N 1.390 121.223 119.800 0.054 0.000 2.257 114 Q HA 0.490 4.831 4.340 0.002 0.000 0.255 114 Q C -0.681 175.417 176.000 0.162 0.000 0.920 114 Q CA -0.994 54.865 55.803 0.093 0.000 0.927 114 Q CB 1.160 29.879 28.738 -0.032 0.000 1.229 114 Q HN 0.744 nan 8.270 nan 0.000 0.433 115 L N 4.734 126.077 121.223 0.200 0.000 2.601 115 L HA 0.134 4.475 4.340 0.002 0.000 0.277 115 L C 1.076 177.991 176.870 0.074 0.000 1.219 115 L CA 2.323 57.249 54.840 0.142 0.000 0.915 115 L CB 0.159 42.192 42.059 -0.042 0.000 1.160 115 L HN 0.975 nan 8.230 nan 0.000 0.494 116 G N 3.692 112.595 108.800 0.172 0.000 2.179 116 G HA2 -0.260 3.701 3.960 0.002 0.000 0.260 116 G HA3 -0.260 3.701 3.960 0.002 0.000 0.260 116 G C 0.603 175.615 174.900 0.186 0.000 0.977 116 G CA 0.300 45.549 45.100 0.248 0.000 0.641 116 G HN 0.577 nan 8.290 nan 0.000 0.533 117 R N -0.800 119.805 120.500 0.176 0.000 2.711 117 R HA 0.218 4.559 4.340 0.002 0.000 0.350 117 R C -0.791 175.590 176.300 0.136 0.000 1.146 117 R CA -0.635 55.532 56.100 0.112 0.000 1.190 117 R CB 0.082 30.398 30.300 0.026 0.000 1.312 117 R HN 0.381 nan 8.270 nan 0.000 0.635 118 Y N 2.051 122.407 120.300 0.093 0.000 2.504 118 Y HA 0.151 4.702 4.550 0.002 0.000 0.351 118 Y C 0.605 176.539 175.900 0.055 0.000 0.988 118 Y CA -0.011 58.136 58.100 0.078 0.000 1.239 118 Y CB 0.498 39.030 38.460 0.119 0.000 1.128 118 Y HN 0.199 nan 8.280 nan 0.000 0.525 119 T N -0.373 114.001 114.554 -0.300 0.000 2.841 119 T HA 0.285 4.636 4.350 0.002 0.000 0.276 119 T C 1.138 175.689 174.700 -0.248 0.000 1.003 119 T CA -0.362 61.634 62.100 -0.172 0.000 0.995 119 T CB 1.265 70.072 68.868 -0.102 0.000 1.260 119 T HN 0.411 nan 8.240 nan 0.000 0.581 120 S N 0.104 115.734 115.700 -0.116 0.000 2.400 120 S HA -0.155 4.316 4.470 0.002 0.000 0.232 120 S C 2.078 176.612 174.600 -0.109 0.000 1.025 120 S CA 1.444 59.592 58.200 -0.087 0.000 0.993 120 S CB -0.502 62.673 63.200 -0.040 0.000 0.808 120 S HN 0.686 nan 8.310 nan 0.000 0.478 121 Q N 0.514 120.244 119.800 -0.117 0.000 2.172 121 Q HA -0.083 4.258 4.340 0.002 0.000 0.200 121 Q C 1.487 177.413 176.000 -0.123 0.000 0.964 121 Q CA 0.976 56.730 55.803 -0.081 0.000 0.855 121 Q CB -0.157 28.550 28.738 -0.051 0.000 0.918 121 Q HN 0.594 nan 8.270 nan 0.000 0.444 122 D N 0.767 120.993 120.400 -0.290 0.000 2.144 122 D HA -0.150 4.491 4.640 0.002 0.000 0.200 122 D C 1.829 177.931 176.300 -0.330 0.000 0.978 122 D CA 0.972 54.724 54.000 -0.413 0.000 0.833 122 D CB 0.052 40.309 40.800 -0.905 0.000 0.961 122 D HN 0.343 nan 8.370 nan 0.000 0.470 123 Q N 0.412 120.008 119.800 -0.340 0.000 2.084 123 Q HA -0.219 4.122 4.340 0.002 0.000 0.202 123 Q C 2.168 178.174 176.000 0.009 0.000 0.978 123 Q CA 1.207 56.982 55.803 -0.047 0.000 0.844 123 Q CB -0.084 28.657 28.738 0.004 0.000 0.898 123 Q HN 0.125 nan 8.270 nan 0.000 0.426 124 Q N 0.712 120.505 119.800 -0.012 0.000 2.084 124 Q HA -0.137 4.204 4.340 0.002 0.000 0.202 124 Q C 1.869 177.899 176.000 0.050 0.000 0.978 124 Q CA 1.815 57.636 55.803 0.031 0.000 0.844 124 Q CB -0.392 28.369 28.738 0.038 0.000 0.898 124 Q HN 0.354 nan 8.270 nan 0.000 0.426 125 A N 0.377 123.219 122.820 0.038 0.000 1.908 125 A HA -0.071 4.250 4.320 0.002 0.000 0.218 125 A C 2.312 179.938 177.584 0.070 0.000 1.181 125 A CA 2.001 54.071 52.037 0.055 0.000 0.627 125 A CB -1.236 17.783 19.000 0.032 0.000 0.818 125 A HN 0.551 nan 8.150 nan 0.000 0.445 126 A N -0.807 122.058 122.820 0.074 0.000 1.902 126 A HA -0.206 4.115 4.320 0.002 0.000 0.217 126 A C 2.115 179.755 177.584 0.093 0.000 1.181 126 A CA 1.629 53.724 52.037 0.096 0.000 0.623 126 A CB -0.596 18.487 19.000 0.138 0.000 0.818 126 A HN 0.646 nan 8.150 nan 0.000 0.443 127 Q N -0.939 118.912 119.800 0.084 0.000 2.124 127 Q HA -0.144 4.197 4.340 0.002 0.000 0.202 127 Q C 2.239 178.285 176.000 0.077 0.000 0.977 127 Q CA 1.134 56.984 55.803 0.078 0.000 0.850 127 Q CB -0.143 28.636 28.738 0.068 0.000 0.901 127 Q HN 0.438 nan 8.270 nan 0.000 0.429 128 R N -0.038 120.506 120.500 0.072 0.000 2.148 128 R HA -0.049 4.292 4.340 0.002 0.000 0.223 128 R C 2.203 178.555 176.300 0.088 0.000 1.088 128 R CA 0.663 56.794 56.100 0.053 0.000 0.985 128 R CB -0.500 29.821 30.300 0.036 0.000 0.880 128 R HN 0.175 nan 8.270 nan 0.000 0.451 129 V N 1.597 121.604 119.914 0.154 0.000 2.343 129 V HA -0.252 3.869 4.120 0.002 0.000 0.247 129 V C 2.255 178.512 176.094 0.271 0.000 1.051 129 V CA 1.753 64.221 62.300 0.280 0.000 1.036 129 V CB -0.356 31.586 31.823 0.199 0.000 0.654 129 V HN 0.310 nan 8.190 nan 0.000 0.451 130 K N -0.266 120.235 120.400 0.168 0.000 2.097 130 K HA -0.201 4.121 4.320 0.002 0.000 0.205 130 K C 2.229 178.914 176.600 0.142 0.000 1.050 130 K CA 1.501 57.883 56.287 0.158 0.000 0.938 130 K CB -0.147 32.424 32.500 0.118 0.000 0.718 130 K HN 0.550 nan 8.250 nan 0.000 0.442 131 E N 0.879 121.132 120.200 0.089 0.000 2.077 131 E HA -0.173 4.178 4.350 0.002 0.000 0.193 131 E C 1.905 178.539 176.600 0.056 0.000 0.989 131 E CA 0.920 57.347 56.400 0.045 0.000 0.800 131 E CB 0.216 29.938 29.700 0.037 0.000 0.746 131 E HN 0.141 nan 8.360 nan 0.000 0.452 132 I N -0.257 120.294 120.570 -0.031 0.000 2.480 132 I HA -0.120 4.051 4.170 0.002 0.000 0.251 132 I C 1.352 177.359 176.117 -0.184 0.000 1.124 132 I CA 0.995 62.139 61.300 -0.260 0.000 1.444 132 I CB -0.347 37.219 38.000 -0.724 0.000 1.098 132 I HN 0.149 nan 8.210 nan 0.000 0.428 133 F N 0.675 120.811 119.950 0.311 0.000 2.720 133 F HA 0.463 4.991 4.527 0.002 0.000 0.301 133 F C 1.144 177.282 175.800 0.563 0.000 1.103 133 F CA 0.237 58.475 58.000 0.395 0.000 1.291 133 F CB 0.124 39.239 39.000 0.191 0.000 1.086 133 F HN 0.093 nan 8.300 nan 0.000 0.592 134 G N 1.265 110.428 108.800 0.604 0.000 2.697 134 G HA2 -0.146 3.815 3.960 0.002 0.000 0.686 134 G HA3 -0.146 3.815 3.960 0.002 0.000 0.686 134 G C 0.557 175.637 174.900 0.301 0.000 1.179 134 G CA -0.265 45.126 45.100 0.484 0.000 0.765 134 G HN 0.374 nan 8.290 nan 0.000 0.649 135 E N 0.184 120.521 120.200 0.227 0.000 2.160 135 E HA -0.172 4.179 4.350 0.002 0.000 0.195 135 E C 1.153 177.827 176.600 0.124 0.000 0.991 135 E CA 1.565 58.058 56.400 0.156 0.000 0.810 135 E CB -0.046 29.734 29.700 0.135 0.000 0.742 135 E HN 0.409 nan 8.360 nan 0.000 0.466 136 D N 1.444 121.959 120.400 0.191 0.000 2.350 136 D HA 0.072 4.713 4.640 0.002 0.000 0.216 136 D C 0.840 177.133 176.300 -0.013 0.000 0.968 136 D CA 0.909 55.023 54.000 0.190 0.000 0.894 136 D CB -0.183 40.831 40.800 0.356 0.000 0.909 136 D HN 0.365 nan 8.370 nan 0.000 0.520 140 H N 0.874 119.886 119.070 -0.096 0.000 2.662 140 H HA 0.252 4.809 4.556 0.001 0.000 0.268 140 H C -0.197 175.067 175.328 -0.106 0.000 1.152 140 H CA 0.204 56.206 56.048 -0.077 0.000 1.072 140 H CB 1.230 30.951 29.762 -0.068 0.000 1.660 140 H HN 0.118 nan 8.280 nan 0.000 0.584 141 T N 1.963 116.499 114.554 -0.030 0.000 2.875 141 T HA 0.454 4.805 4.350 0.002 0.000 0.284 141 T C 0.446 175.114 174.700 -0.054 0.000 0.995 141 T CA -0.282 61.783 62.100 -0.059 0.000 1.060 141 T CB 1.684 70.513 68.868 -0.066 0.000 0.967 141 T HN 0.115 nan 8.240 nan 0.000 0.476 142 I N 2.318 122.847 120.570 -0.069 0.000 2.509 142 I HA 0.382 4.553 4.170 0.002 0.000 0.293 142 I C -0.459 175.597 176.117 -0.102 0.000 1.020 142 I CA -1.184 60.076 61.300 -0.068 0.000 1.088 142 I CB 2.115 40.073 38.000 -0.070 0.000 1.267 142 I HN 0.267 nan 8.210 nan 0.000 0.430 143 V N 6.538 126.397 119.914 -0.091 0.000 2.406 143 V HA 0.237 4.358 4.120 0.002 0.000 0.272 143 V C -0.049 175.882 176.094 -0.272 0.000 1.043 143 V CA -0.446 61.726 62.300 -0.213 0.000 0.915 143 V CB 1.245 32.934 31.823 -0.223 0.000 0.988 143 V HN 0.386 nan 8.190 nan 0.000 0.466 144 L N 5.808 126.806 121.223 -0.375 0.000 2.325 144 L HA 0.609 4.950 4.340 0.002 0.000 0.279 144 L C -0.842 175.740 176.870 -0.480 0.000 1.054 144 L CA 0.253 54.894 54.840 -0.332 0.000 0.804 144 L CB 1.078 42.906 42.059 -0.385 0.000 1.200 144 L HN 0.482 nan 8.230 nan 0.000 0.436 145 F N 2.772 122.690 119.950 -0.054 0.000 2.382 145 F HA 0.403 4.931 4.527 0.002 0.000 0.361 145 F C 0.667 176.493 175.800 0.044 0.000 1.109 145 F CA -0.674 57.326 58.000 -0.001 0.000 1.031 145 F CB 1.420 40.409 39.000 -0.019 0.000 1.234 145 F HN 0.554 nan 8.300 nan 0.000 0.445 146 T N -1.288 113.382 114.554 0.194 0.000 2.788 146 T HA 0.204 4.555 4.350 0.002 0.000 0.280 146 T C 0.311 175.205 174.700 0.323 0.000 0.984 146 T CA -0.356 61.889 62.100 0.242 0.000 0.972 146 T CB 0.401 69.411 68.868 0.237 0.000 1.039 146 T HN 0.768 nan 8.240 nan 0.000 0.530 147 H N -0.288 118.836 119.070 0.090 0.000 2.770 147 H HA -0.152 4.405 4.556 0.002 0.000 0.309 147 H C 1.371 176.717 175.328 0.031 0.000 1.206 147 H CA 0.831 56.911 56.048 0.054 0.000 1.147 147 H CB -1.186 28.602 29.762 0.043 0.000 1.422 147 H HN 0.933 nan 8.280 nan 0.000 0.420 148 K N 1.194 121.661 120.400 0.111 0.000 2.280 148 K HA -0.148 4.173 4.320 0.002 0.000 0.202 148 K C 1.699 178.311 176.600 0.019 0.000 1.047 148 K CA 1.753 58.071 56.287 0.053 0.000 0.942 148 K CB 0.015 32.555 32.500 0.066 0.000 0.739 148 K HN 0.503 nan 8.250 nan 0.000 0.457 149 E N 1.688 121.906 120.200 0.029 0.000 2.209 149 E HA -0.240 4.111 4.350 0.002 0.000 0.196 149 E C 0.579 177.195 176.600 0.026 0.000 0.993 149 E CA 1.450 57.863 56.400 0.022 0.000 0.819 149 E CB -0.368 29.345 29.700 0.021 0.000 0.745 149 E HN 0.419 nan 8.360 nan 0.000 0.477 150 D N 0.831 121.252 120.400 0.035 0.000 2.378 150 D HA 0.025 4.666 4.640 0.002 0.000 0.227 150 D C 1.828 178.117 176.300 -0.019 0.000 1.012 150 D CA 0.251 54.265 54.000 0.022 0.000 0.905 150 D CB -0.119 40.703 40.800 0.036 0.000 0.895 150 D HN 0.269 nan 8.370 nan 0.000 0.532 151 L N 0.410 121.602 121.223 -0.052 0.000 2.465 151 L HA -0.062 4.279 4.340 0.002 0.000 0.224 151 L C 0.188 177.071 176.870 0.021 0.000 1.145 151 L CA 0.161 54.977 54.840 -0.041 0.000 0.834 151 L CB -0.408 41.613 42.059 -0.063 0.000 0.944 151 L HN -0.009 nan 8.230 nan 0.000 0.451 152 N N 0.604 119.317 118.700 0.021 0.000 2.727 152 N HA -0.226 4.515 4.740 0.002 0.000 0.249 152 N C 1.066 176.590 175.510 0.024 0.000 1.048 152 N CA 0.997 54.064 53.050 0.027 0.000 0.714 152 N CB -1.608 36.903 38.487 0.039 0.000 0.959 152 N HN 0.594 nan 8.380 nan 0.000 0.544 153 G N -2.560 106.249 108.800 0.016 0.000 2.205 153 G HA2 -0.225 3.736 3.960 0.002 0.000 0.261 153 G HA3 -0.225 3.736 3.960 0.002 0.000 0.261 153 G C 0.577 175.487 174.900 0.016 0.000 0.980 153 G CA 0.827 45.935 45.100 0.014 0.000 0.632 153 G HN 0.945 nan 8.290 nan 0.000 0.533 154 G N 0.120 108.935 108.800 0.025 0.000 2.599 154 G HA2 0.603 4.564 3.960 0.002 0.000 0.264 154 G HA3 0.603 4.564 3.960 0.002 0.000 0.264 154 G C 0.573 175.487 174.900 0.024 0.000 1.200 154 G CA 0.972 46.092 45.100 0.034 0.000 0.896 154 G HN 1.619 nan 8.290 nan 0.000 0.536 155 S N -0.078 115.637 115.700 0.025 0.000 2.586 155 S HA 0.438 4.909 4.470 0.002 0.000 0.274 155 S C 0.351 174.961 174.600 0.018 0.000 1.281 155 S CA -0.780 57.428 58.200 0.013 0.000 1.035 155 S CB 1.355 64.559 63.200 0.007 0.000 0.962 155 S HN 0.664 nan 8.310 nan 0.000 0.512 162 D N 1.401 121.760 120.400 -0.068 0.000 2.349 162 D HA 0.033 4.674 4.640 0.002 0.000 0.215 162 D C 0.817 176.979 176.300 -0.230 0.000 1.016 162 D CA 0.440 54.359 54.000 -0.135 0.000 0.870 162 D CB 0.398 41.152 40.800 -0.075 0.000 0.917 162 D HN 0.079 nan 8.370 nan 0.000 0.524 163 S N 1.498 117.036 115.700 -0.270 0.000 2.531 163 S HA 0.036 4.507 4.470 0.002 0.000 0.279 163 S C 0.543 175.047 174.600 -0.160 0.000 1.305 163 S CA -0.645 57.401 58.200 -0.257 0.000 1.058 163 S CB 0.821 63.881 63.200 -0.233 0.000 0.899 163 S HN 0.055 nan 8.310 nan 0.000 0.493 164 D N 3.091 123.419 120.400 -0.121 0.000 2.358 164 D HA 0.022 4.663 4.640 0.002 0.000 0.224 164 D C 0.104 176.380 176.300 -0.039 0.000 1.123 164 D CA -0.212 53.741 54.000 -0.078 0.000 0.833 164 D CB -0.434 40.328 40.800 -0.064 0.000 0.946 164 D HN 0.364 nan 8.370 nan 0.000 0.505 165 N N 1.725 120.409 118.700 -0.026 0.000 2.415 165 N HA 0.024 4.765 4.740 0.002 0.000 0.250 165 N C 0.688 176.203 175.510 0.008 0.000 1.127 165 N CA -0.007 53.056 53.050 0.022 0.000 0.945 165 N CB 0.708 39.238 38.487 0.070 0.000 1.196 165 N HN 0.104 nan 8.380 nan 0.000 0.499 166 K N 2.268 122.678 120.400 0.017 0.000 2.057 166 K HA -0.121 4.200 4.320 0.002 0.000 0.207 166 K C 1.684 178.297 176.600 0.022 0.000 1.049 166 K CA 1.559 57.852 56.287 0.010 0.000 0.931 166 K CB 0.025 32.534 32.500 0.015 0.000 0.714 166 K HN 0.559 nan 8.250 nan 0.000 0.440 167 A N 1.394 124.257 122.820 0.073 0.000 1.933 167 A HA -0.148 4.173 4.320 0.002 0.000 0.218 167 A C 2.099 179.681 177.584 -0.004 0.000 1.175 167 A CA 1.116 53.228 52.037 0.125 0.000 0.628 167 A CB -0.469 18.696 19.000 0.275 0.000 0.814 167 A HN 0.237 nan 8.150 nan 0.000 0.444 168 L N 0.004 121.129 121.223 -0.163 0.000 2.046 168 L HA -0.091 4.250 4.340 0.002 0.000 0.208 168 L C 2.473 179.204 176.870 -0.232 0.000 1.077 168 L CA 2.562 57.078 54.840 -0.539 0.000 0.747 168 L CB -0.731 41.089 42.059 -0.398 0.000 0.896 168 L HN 0.281 nan 8.230 nan 0.000 0.432 169 S N -0.333 115.303 115.700 -0.107 0.000 2.370 169 S HA -0.225 4.246 4.470 0.002 0.000 0.226 169 S C 1.923 176.495 174.600 -0.046 0.000 1.033 169 S CA 1.661 59.824 58.200 -0.061 0.000 1.011 169 S CB -0.301 62.871 63.200 -0.046 0.000 0.852 169 S HN 0.466 nan 8.310 nan 0.000 0.457 170 K N 0.476 120.854 120.400 -0.036 0.000 2.097 170 K HA -0.027 4.295 4.320 0.002 0.000 0.205 170 K C 2.109 178.702 176.600 -0.013 0.000 1.050 170 K CA 0.913 57.194 56.287 -0.010 0.000 0.938 170 K CB -0.305 32.205 32.500 0.015 0.000 0.718 170 K HN 0.193 nan 8.250 nan 0.000 0.442 171 L N 0.862 122.059 121.223 -0.043 0.000 2.017 171 L HA -0.153 4.188 4.340 0.002 0.000 0.208 171 L C 1.969 178.820 176.870 -0.032 0.000 1.073 171 L CA 1.521 56.339 54.840 -0.036 0.000 0.745 171 L CB -0.368 41.637 42.059 -0.090 0.000 0.894 171 L HN -0.115 nan 8.230 nan 0.000 0.432 172 V N 0.306 120.196 119.914 -0.040 0.000 2.392 172 V HA -0.300 3.821 4.120 0.002 0.000 0.249 172 V C 2.820 178.916 176.094 0.003 0.000 1.059 172 V CA 1.623 63.926 62.300 0.006 0.000 1.051 172 V CB -1.433 30.411 31.823 0.036 0.000 0.658 172 V HN 0.632 nan 8.190 nan 0.000 0.455 173 A N 0.060 122.877 122.820 -0.005 0.000 1.902 173 A HA -0.098 4.223 4.320 0.002 0.000 0.217 173 A C 2.432 180.016 177.584 0.000 0.000 1.181 173 A CA 1.948 53.984 52.037 -0.001 0.000 0.623 173 A CB -0.789 18.209 19.000 -0.003 0.000 0.818 173 A HN 0.578 nan 8.150 nan 0.000 0.443 174 A N -1.361 121.460 122.820 0.002 0.000 2.024 174 A HA -0.150 4.171 4.320 0.002 0.000 0.220 174 A C 1.829 179.412 177.584 -0.002 0.000 1.164 174 A CA 1.601 53.641 52.037 0.005 0.000 0.643 174 A CB -0.978 18.030 19.000 0.013 0.000 0.806 174 A HN 0.606 nan 8.150 nan 0.000 0.451 175 C N -0.608 118.689 119.300 -0.005 0.000 2.614 175 C HA 0.486 4.947 4.460 0.002 0.000 0.299 175 C C 1.802 176.785 174.990 -0.011 0.000 1.293 175 C CA -0.210 58.800 59.018 -0.013 0.000 1.713 175 C CB -1.410 26.321 27.740 -0.014 0.000 1.890 175 C HN 1.008 nan 8.230 nan 0.000 0.602 176 G N 0.847 109.642 108.800 -0.008 0.000 2.225 176 G HA2 -0.026 3.935 3.960 0.002 0.000 0.267 176 G HA3 -0.026 3.935 3.960 0.002 0.000 0.267 176 G C 0.998 175.898 174.900 -0.000 0.000 1.024 176 G CA 0.582 45.678 45.100 -0.008 0.000 0.784 176 G HN 1.543 nan 8.290 nan 0.000 0.507 177 G N -1.486 107.320 108.800 0.009 0.000 2.148 177 G HA2 -0.310 3.651 3.960 0.002 0.000 0.254 177 G HA3 -0.310 3.651 3.960 0.002 0.000 0.254 177 G C 0.430 175.348 174.900 0.030 0.000 0.981 177 G CA 0.812 45.925 45.100 0.021 0.000 0.670 177 G HN 1.085 nan 8.290 nan 0.000 0.528 178 R N 0.584 121.096 120.500 0.022 0.000 2.248 178 R HA 0.536 4.877 4.340 0.002 0.000 0.337 178 R C 0.785 177.116 176.300 0.052 0.000 1.085 178 R CA 0.407 56.520 56.100 0.021 0.000 0.934 178 R CB 0.082 30.378 30.300 -0.007 0.000 1.034 178 R HN 0.683 nan 8.270 nan 0.000 0.465 179 I N -0.800 119.821 120.570 0.085 0.000 2.865 179 I HA 0.737 4.908 4.170 0.002 0.000 0.302 179 I C -0.544 175.656 176.117 0.139 0.000 1.140 179 I CA -1.134 60.274 61.300 0.180 0.000 1.021 179 I CB 2.341 40.510 38.000 0.282 0.000 1.233 179 I HN 0.676 nan 8.210 nan 0.000 0.427 180 C N 2.455 121.873 119.300 0.197 0.000 3.239 180 C HA 0.948 5.409 4.460 0.002 0.000 0.329 180 C C -0.378 174.749 174.990 0.228 0.000 1.252 180 C CA -0.281 58.829 59.018 0.154 0.000 1.323 180 C CB 0.863 28.652 27.740 0.081 0.000 1.663 180 C HN 1.329 nan 8.230 nan 0.000 0.487 181 A N 1.672 124.628 122.820 0.226 0.000 2.337 181 A HA 0.934 5.255 4.320 0.002 0.000 0.329 181 A C -1.366 176.467 177.584 0.416 0.000 1.146 181 A CA -0.237 51.956 52.037 0.260 0.000 0.800 181 A CB 0.729 19.810 19.000 0.135 0.000 1.220 181 A HN 0.884 nan 8.150 nan 0.000 0.472 182 F N 1.164 121.144 119.950 0.050 0.000 2.576 182 F HA 0.465 4.993 4.527 0.002 0.000 0.313 182 F C -0.037 175.762 175.800 -0.001 0.000 1.078 182 F CA -1.255 56.752 58.000 0.012 0.000 0.921 182 F CB 2.354 41.356 39.000 0.003 0.000 1.232 182 F HN 0.593 nan 8.300 nan 0.000 0.459 183 N N 2.498 121.227 118.700 0.049 0.000 2.469 183 N HA 0.169 4.910 4.740 0.002 0.000 0.253 183 N C 0.341 175.818 175.510 -0.056 0.000 0.970 183 N CA -0.107 52.930 53.050 -0.022 0.000 0.940 183 N CB 0.501 38.954 38.487 -0.057 0.000 1.128 183 N HN 0.431 nan 8.380 nan 0.000 0.503 184 N N 2.504 121.194 118.700 -0.017 0.000 2.443 184 N HA -0.041 4.700 4.740 0.002 0.000 0.184 184 N C 0.649 176.134 175.510 -0.040 0.000 1.037 184 N CA 0.733 53.787 53.050 0.007 0.000 0.896 184 N CB 0.134 38.645 38.487 0.041 0.000 0.959 184 N HN 0.566 nan 8.380 nan 0.000 0.442 185 R N 0.346 120.806 120.500 -0.066 0.000 2.310 185 R HA 0.256 4.597 4.340 0.002 0.000 0.202 185 R C 0.395 176.658 176.300 -0.061 0.000 0.933 185 R CA -0.185 55.882 56.100 -0.055 0.000 1.054 185 R CB 0.225 30.492 30.300 -0.055 0.000 0.985 185 R HN 0.036 nan 8.270 nan 0.000 0.489 186 A N 1.958 124.725 122.820 -0.088 0.000 2.498 186 A HA 0.055 4.376 4.320 0.002 0.000 0.239 186 A C 0.002 177.542 177.584 -0.075 0.000 1.068 186 A CA 0.329 52.309 52.037 -0.094 0.000 0.766 186 A CB 0.323 19.234 19.000 -0.148 0.000 1.003 186 A HN 0.228 nan 8.150 nan 0.000 0.497 187 E N 0.268 120.436 120.200 -0.054 0.000 2.355 187 E HA 0.586 4.938 4.350 0.002 0.000 0.261 187 E C 0.924 177.506 176.600 -0.030 0.000 0.943 187 E CA -0.454 55.923 56.400 -0.037 0.000 0.806 187 E CB 1.383 31.068 29.700 -0.025 0.000 1.286 187 E HN 1.252 nan 8.360 nan 0.000 0.424 188 G N 1.072 109.861 108.800 -0.017 0.000 2.652 188 G HA2 -0.435 3.526 3.960 0.002 0.000 0.318 188 G HA3 -0.435 3.526 3.960 0.002 0.000 0.318 188 G C 1.091 175.988 174.900 -0.005 0.000 1.295 188 G CA 1.049 46.144 45.100 -0.009 0.000 0.999 188 G HN 0.754 nan 8.290 nan 0.000 0.548 189 S N 0.328 116.026 115.700 -0.004 0.000 2.428 189 S HA -0.107 4.364 4.470 0.002 0.000 0.230 189 S C 1.968 176.564 174.600 -0.007 0.000 1.014 189 S CA 1.813 60.015 58.200 0.004 0.000 0.957 189 S CB -0.268 62.934 63.200 0.004 0.000 0.784 189 S HN 0.902 nan 8.310 nan 0.000 0.499 190 N N 2.078 120.763 118.700 -0.024 0.000 2.084 190 N HA -0.185 4.556 4.740 0.002 0.000 0.190 190 N C 1.910 177.370 175.510 -0.083 0.000 1.030 190 N CA 2.031 55.054 53.050 -0.045 0.000 0.849 190 N CB -0.667 37.791 38.487 -0.047 0.000 1.012 190 N HN 0.746 nan 8.380 nan 0.000 0.423 191 Q N -0.152 119.595 119.800 -0.087 0.000 2.046 191 Q HA -0.139 4.202 4.340 0.002 0.000 0.200 191 Q C 0.972 176.920 176.000 -0.086 0.000 0.975 191 Q CA 1.696 57.418 55.803 -0.135 0.000 0.836 191 Q CB -0.131 28.551 28.738 -0.094 0.000 0.896 191 Q HN 0.330 nan 8.270 nan 0.000 0.428 192 D N 0.747 121.157 120.400 0.016 0.000 2.123 192 D HA -0.162 4.479 4.640 0.002 0.000 0.196 192 D C 1.508 177.879 176.300 0.118 0.000 0.992 192 D CA 1.373 55.457 54.000 0.140 0.000 0.833 192 D CB -0.297 40.586 40.800 0.137 0.000 0.954 192 D HN 0.344 nan 8.370 nan 0.000 0.455 193 D N 0.431 120.854 120.400 0.039 0.000 2.117 193 D HA -0.148 4.494 4.640 0.002 0.000 0.197 193 D C 2.267 178.557 176.300 -0.017 0.000 0.987 193 D CA 0.924 54.941 54.000 0.030 0.000 0.829 193 D CB -0.358 40.450 40.800 0.013 0.000 0.961 193 D HN 0.515 nan 8.370 nan 0.000 0.460 194 Q N 0.577 120.314 119.800 -0.104 0.000 2.119 194 Q HA -0.077 4.264 4.340 0.002 0.000 0.201 194 Q C 2.063 177.994 176.000 -0.115 0.000 0.972 194 Q CA 1.180 56.898 55.803 -0.141 0.000 0.847 194 Q CB -0.389 28.120 28.738 -0.381 0.000 0.903 194 Q HN 0.103 nan 8.270 nan 0.000 0.433 195 V N 1.742 121.505 119.914 -0.253 0.000 2.358 195 V HA -0.243 3.878 4.120 0.002 0.000 0.246 195 V C 2.513 178.295 176.094 -0.519 0.000 1.047 195 V CA 2.136 64.230 62.300 -0.345 0.000 1.035 195 V CB -0.722 30.822 31.823 -0.467 0.000 0.658 195 V HN 0.415 nan 8.190 nan 0.000 0.452 196 K N 0.246 120.481 120.400 -0.275 0.000 2.057 196 K HA -0.280 4.041 4.320 0.002 0.000 0.207 196 K C 2.201 178.778 176.600 -0.038 0.000 1.049 196 K CA 2.014 58.279 56.287 -0.037 0.000 0.931 196 K CB -0.100 32.558 32.500 0.263 0.000 0.714 196 K HN 0.425 nan 8.250 nan 0.000 0.440 197 E N 1.022 121.218 120.200 -0.007 0.000 2.085 197 E HA -0.159 4.192 4.350 0.002 0.000 0.194 197 E C 0.775 177.378 176.600 0.005 0.000 0.994 197 E CA 0.789 57.203 56.400 0.023 0.000 0.801 197 E CB -0.325 29.407 29.700 0.053 0.000 0.743 197 E HN 0.245 nan 8.360 nan 0.000 0.453 201 C N 1.497 120.794 119.300 -0.006 0.000 2.429 201 C HA 0.053 4.514 4.460 0.002 0.000 0.277 201 C C 2.695 177.676 174.990 -0.015 0.000 1.262 201 C CA 0.517 59.530 59.018 -0.008 0.000 1.733 201 C CB -0.918 26.816 27.740 -0.010 0.000 2.010 201 C HN 0.351 nan 8.230 nan 0.000 0.483 202 I N 0.722 121.277 120.570 -0.024 0.000 2.179 202 I HA -0.228 3.943 4.170 0.002 0.000 0.242 202 I C 2.729 178.844 176.117 -0.003 0.000 1.088 202 I CA 1.748 63.038 61.300 -0.017 0.000 1.357 202 I CB -0.635 37.348 38.000 -0.030 0.000 1.051 202 I HN 0.463 nan 8.210 nan 0.000 0.409 203 E N 1.008 121.209 120.200 0.003 0.000 2.077 203 E HA -0.270 4.081 4.350 0.002 0.000 0.193 203 E C 1.664 178.270 176.600 0.010 0.000 0.989 203 E CA 1.645 58.054 56.400 0.015 0.000 0.800 203 E CB 0.083 29.803 29.700 0.032 0.000 0.746 203 E HN 0.397 nan 8.360 nan 0.000 0.452 204 D N 0.504 120.907 120.400 0.006 0.000 2.097 204 D HA -0.172 4.469 4.640 0.002 0.000 0.195 204 D C 1.995 178.289 176.300 -0.011 0.000 0.989 204 D CA 0.675 54.676 54.000 0.001 0.000 0.827 204 D CB -0.354 40.446 40.800 0.000 0.000 0.966 204 D HN 0.182 nan 8.370 nan 0.000 0.456 205 L N 0.615 121.825 121.223 -0.021 0.000 2.012 205 L HA -0.078 4.263 4.340 0.002 0.000 0.210 205 L C 0.959 177.806 176.870 -0.039 0.000 1.073 205 L CA 1.354 56.165 54.840 -0.048 0.000 0.748 205 L CB -0.513 41.510 42.059 -0.060 0.000 0.891 205 L HN -0.046 nan 8.230 nan 0.000 0.431 209 K N 1.429 121.822 120.400 -0.011 0.000 2.410 209 K HA 0.271 4.592 4.320 0.002 0.000 0.200 209 K C -0.130 176.494 176.600 0.039 0.000 1.023 209 K CA 0.220 56.514 56.287 0.011 0.000 1.149 209 K CB 0.111 32.617 32.500 0.010 0.000 0.859 209 K HN 0.189 nan 8.250 nan 0.000 0.514 210 N N 0.664 119.383 118.700 0.030 0.000 2.708 210 N HA -0.211 4.530 4.740 0.002 0.000 0.249 210 N C 0.761 176.302 175.510 0.051 0.000 1.097 210 N CA 1.209 54.279 53.050 0.033 0.000 0.710 210 N CB -1.447 37.055 38.487 0.025 0.000 1.032 210 N HN 0.543 nan 8.380 nan 0.000 0.551 211 G N -1.106 107.737 108.800 0.072 0.000 2.179 211 G HA2 -0.302 3.659 3.960 0.002 0.000 0.260 211 G HA3 -0.302 3.659 3.960 0.002 0.000 0.260 211 G C -0.219 174.788 174.900 0.179 0.000 0.977 211 G CA 0.409 45.574 45.100 0.108 0.000 0.641 211 G HN 0.491 nan 8.290 nan 0.000 0.533 212 D N 1.476 121.957 120.400 0.136 0.000 2.443 212 D HA 0.346 4.987 4.640 0.002 0.000 0.239 212 D C 1.228 177.625 176.300 0.162 0.000 1.136 212 D CA 0.261 54.301 54.000 0.067 0.000 0.879 212 D CB 0.293 41.103 40.800 0.017 0.000 1.195 212 D HN 0.681 nan 8.370 nan 0.000 0.443 213 H N 0.315 119.375 119.070 -0.017 0.000 2.505 213 H HA 0.189 4.746 4.556 0.002 0.000 0.355 213 H C -0.473 174.614 175.328 -0.401 0.000 1.179 213 H CA -0.704 55.160 56.048 -0.307 0.000 1.343 213 H CB 0.280 29.608 29.762 -0.722 0.000 1.501 213 H HN 0.357 nan 8.280 nan 0.000 0.569 214 Y N 1.151 120.983 120.300 -0.781 0.000 2.397 214 Y HA 0.248 4.799 4.550 0.002 0.000 0.335 214 Y C -0.005 175.742 175.900 -0.254 0.000 1.213 214 Y CA 0.700 58.404 58.100 -0.659 0.000 1.391 214 Y CB 0.850 38.905 38.460 -0.674 0.000 1.293 214 Y HN 0.853 nan 8.280 nan 0.000 0.557 215 T N 4.635 118.630 114.554 -0.931 0.000 2.816 215 T HA 0.569 4.921 4.350 0.002 0.000 0.299 215 T C -1.593 172.759 174.700 -0.580 0.000 1.230 215 T CA -0.669 61.093 62.100 -0.563 0.000 1.007 215 T CB 0.889 69.633 68.868 -0.206 0.000 1.289 215 T HN 0.965 nan 8.240 nan 0.000 0.508 216 N N -0.869 117.812 118.700 -0.032 0.000 3.277 216 N HA 0.403 5.144 4.740 0.002 0.000 0.278 216 N C 1.136 176.680 175.510 0.057 0.000 1.544 216 N CA -0.104 52.959 53.050 0.022 0.000 0.869 216 N CB 0.010 38.572 38.487 0.125 0.000 1.584 216 N HN 0.683 nan 8.380 nan 0.000 0.564 217 G N -0.327 108.470 108.800 -0.004 0.000 2.448 217 G HA2 -0.109 3.852 3.960 0.002 0.000 0.219 217 G HA3 -0.109 3.852 3.960 0.002 0.000 0.219 217 G C 1.016 175.829 174.900 -0.145 0.000 1.127 217 G CA 0.830 45.901 45.100 -0.049 0.000 0.766 217 G HN 0.425 nan 8.290 nan 0.000 0.552 218 L N -1.234 119.796 121.223 -0.321 0.000 2.109 218 L HA 0.030 4.371 4.340 0.002 0.000 0.207 218 L C 2.576 179.392 176.870 -0.090 0.000 1.086 218 L CA 0.561 55.124 54.840 -0.462 0.000 0.760 218 L CB -0.385 41.045 42.059 -1.047 0.000 0.910 218 L HN 0.125 nan 8.230 nan 0.000 0.437 219 Y N 0.020 120.428 120.300 0.180 0.000 2.181 219 Y HA -0.210 4.341 4.550 0.002 0.000 0.288 219 Y C 2.955 178.917 175.900 0.104 0.000 1.146 219 Y CA 1.383 59.612 58.100 0.216 0.000 1.164 219 Y CB -0.617 37.938 38.460 0.158 0.000 0.982 219 Y HN 0.084 nan 8.280 nan 0.000 0.515 220 S N 0.022 115.837 115.700 0.191 0.000 2.370 220 S HA -0.197 4.274 4.470 0.002 0.000 0.226 220 S C 2.046 176.693 174.600 0.079 0.000 1.033 220 S CA 1.305 59.569 58.200 0.106 0.000 1.011 220 S CB -0.719 62.516 63.200 0.057 0.000 0.852 220 S HN 0.317 nan 8.310 nan 0.000 0.457 221 L N 1.704 122.957 121.223 0.051 0.000 2.012 221 L HA 0.005 4.346 4.340 0.002 0.000 0.210 221 L C 0.949 177.877 176.870 0.097 0.000 1.073 221 L CA 1.389 56.255 54.840 0.044 0.000 0.748 221 L CB -0.643 41.406 42.059 -0.016 0.000 0.891 221 L HN 0.245 nan 8.230 nan 0.000 0.431 237 K N 0.874 121.294 120.400 0.032 0.000 2.057 237 K HA -0.161 4.160 4.320 0.002 0.000 0.207 237 K C 1.774 178.378 176.600 0.007 0.000 1.049 237 K CA 2.323 58.620 56.287 0.016 0.000 0.931 237 K CB -0.613 31.888 32.500 0.002 0.000 0.714 237 K HN 0.718 nan 8.250 nan 0.000 0.440 238 E N -1.202 119.007 120.200 0.016 0.000 2.051 238 E HA -0.160 4.191 4.350 0.002 0.000 0.192 238 E C 1.960 178.549 176.600 -0.018 0.000 0.991 238 E CA 1.355 57.752 56.400 -0.006 0.000 0.799 238 E CB -0.228 29.475 29.700 0.005 0.000 0.748 238 E HN 0.604 nan 8.360 nan 0.000 0.449 239 F N 1.674 121.560 119.950 -0.108 0.000 2.102 239 F HA -0.181 4.347 4.527 0.001 0.000 0.298 239 F C 2.427 178.121 175.800 -0.177 0.000 1.105 239 F CA 1.942 59.849 58.000 -0.155 0.000 1.239 239 F CB -0.099 38.810 39.000 -0.152 0.000 0.991 239 F HN -0.102 nan 8.300 nan 0.000 0.474 240 K N 0.129 120.592 120.400 0.104 0.000 2.020 240 K HA -0.311 4.010 4.320 0.002 0.000 0.212 240 K C 2.383 178.853 176.600 -0.217 0.000 1.050 240 K CA 2.151 58.417 56.287 -0.035 0.000 0.929 240 K CB -0.551 31.941 32.500 -0.015 0.000 0.714 240 K HN 0.450 nan 8.250 nan 0.000 0.443 241 Q N 0.412 120.106 119.800 -0.176 0.000 2.096 241 Q HA -0.173 4.168 4.340 0.002 0.000 0.204 241 Q C 2.054 177.917 176.000 -0.228 0.000 0.982 241 Q CA 2.338 58.027 55.803 -0.191 0.000 0.850 241 Q CB -1.146 27.514 28.738 -0.129 0.000 0.901 241 Q HN 0.516 nan 8.270 nan 0.000 0.422 242 S N -0.524 115.010 115.700 -0.276 0.000 2.383 242 S HA -0.073 4.398 4.470 0.002 0.000 0.227 242 S C 1.989 176.370 174.600 -0.366 0.000 1.026 242 S CA 1.261 59.273 58.200 -0.314 0.000 0.981 242 S CB -0.287 62.681 63.200 -0.387 0.000 0.818 242 S HN 0.653 nan 8.310 nan 0.000 0.472 243 L N 1.675 122.593 121.223 -0.508 0.000 2.056 243 L HA 0.101 4.442 4.340 0.002 0.000 0.207 243 L C 1.987 178.728 176.870 -0.214 0.000 1.078 243 L CA 1.695 56.274 54.840 -0.434 0.000 0.749 243 L CB -0.644 41.158 42.059 -0.429 0.000 0.901 243 L HN 0.387 nan 8.230 nan 0.000 0.433 244 I N -0.798 119.594 120.570 -0.296 0.000 2.163 244 I HA -0.356 3.815 4.170 0.002 0.000 0.243 244 I C 2.548 178.573 176.117 -0.154 0.000 1.085 244 I CA 1.436 62.572 61.300 -0.272 0.000 1.347 244 I CB -0.519 37.240 38.000 -0.403 0.000 1.044 244 I HN 0.095 nan 8.210 nan 0.000 0.408 245 K N -0.335 119.975 120.400 -0.149 0.000 2.057 245 K HA -0.147 4.174 4.320 0.002 0.000 0.207 245 K C 0.967 177.518 176.600 -0.081 0.000 1.049 245 K CA 0.719 56.939 56.287 -0.112 0.000 0.931 245 K CB -0.768 31.670 32.500 -0.104 0.000 0.714 245 K HN 0.340 nan 8.250 nan 0.000 0.440 249 T N 1.583 115.947 114.554 -0.315 0.000 2.746 249 T HA -0.136 4.215 4.350 0.002 0.000 0.267 249 T C 1.577 175.831 174.700 -0.744 0.000 1.039 249 T CA 1.525 63.322 62.100 -0.506 0.000 1.142 249 T CB -0.142 68.448 68.868 -0.463 0.000 0.866 249 T HN 0.125 nan 8.240 nan 0.000 0.444 250 Q N 0.886 120.361 119.800 -0.542 0.000 2.119 250 Q HA 0.038 4.379 4.340 0.002 0.000 0.201 250 Q C 2.506 178.382 176.000 -0.206 0.000 0.972 250 Q CA 1.070 56.654 55.803 -0.366 0.000 0.847 250 Q CB -0.318 28.278 28.738 -0.238 0.000 0.903 250 Q HN 0.528 nan 8.270 nan 0.000 0.433 251 R N 0.596 120.993 120.500 -0.173 0.000 2.091 251 R HA -0.126 4.216 4.340 0.002 0.000 0.238 251 R C 2.566 178.810 176.300 -0.093 0.000 1.136 251 R CA 1.650 57.697 56.100 -0.088 0.000 0.959 251 R CB -0.381 29.879 30.300 -0.067 0.000 0.856 251 R HN 0.344 nan 8.270 nan 0.000 0.437 252 S N 0.134 115.722 115.700 -0.187 0.000 2.368 252 S HA -0.177 4.294 4.470 0.002 0.000 0.225 252 S C 2.015 176.606 174.600 -0.014 0.000 1.030 252 S CA 0.930 59.048 58.200 -0.137 0.000 0.999 252 S CB -0.788 62.289 63.200 -0.204 0.000 0.844 252 S HN 0.436 nan 8.310 nan 0.000 0.459 253 Y N 2.509 122.789 120.300 -0.033 0.000 2.181 253 Y HA -0.066 4.485 4.550 0.002 0.000 0.288 253 Y C 2.082 177.978 175.900 -0.006 0.000 1.146 253 Y CA 0.627 58.715 58.100 -0.021 0.000 1.164 253 Y CB -1.009 37.435 38.460 -0.027 0.000 0.982 253 Y HN 0.246 nan 8.280 nan 0.000 0.515 254 T N 0.000 114.640 114.554 0.143 0.000 3.816 254 T HA 0.000 4.351 4.350 0.002 0.000 0.228 254 T CA 0.000 62.154 62.100 0.090 0.000 1.349 254 T CB 0.000 68.907 68.868 0.066 0.000 0.612 254 T HN 0.000 nan 8.240 nan 0.000 0.658