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 3l1t_1_A DATA FIRST_RESID 37 DATA SEQUENCE TVEAKNETFA PQHPDQYLSW KATSEQSERV DALAEDPRLV ILWAGYPFSR DATA SEQUENCE DYNKPRGHAF AVTDVRETLR TGAPKNAEDG PLPMACWSCK SPDVARLIQK DATA SEQUENCE DGEDGYFHGK WARGGPEIVN NLGCADCHNT ASPEFAKGKP ELTLSRPYAA DATA SEQUENCE RAMEAIGKPF EKAGRFDQQS MVCGQCHVEY YFDGKNKAVK FPWDDGMKVE DATA SEQUENCE NMEQYYDKIA FSDWTNSLSK TPMLKAQHPE YETWTAGIHG KNNVTCIDCH DATA SEQUENCE MPKVQNAEGK LYTDHKIGNP FDNFAQTCAN CHTQDKAALQ KVVAERKQSI DATA SEQUENCE NDLKIKVEDQ LVHAHFEAKA ALDAGATEAE MKPIQDDIRH AQWRWDLAIA DATA SEQUENCE SHGIHMHAPE EGLRMLGTAM DKAADARTKL ARLLATKGIT HEIQIPDIST DATA SEQUENCE KEKAQQAIGL NMEQIKAEKQ DFIKTVIPQW EEQARKNGLL S 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 37 T HA 0.000 nan 4.350 nan 0.000 0.228 37 T C 0.000 174.681 174.700 -0.031 0.000 1.109 37 T CA 0.000 62.080 62.100 -0.033 0.000 1.349 37 T CB 0.000 68.849 68.868 -0.033 0.000 0.612 38 V N 2.861 122.745 119.914 -0.049 0.000 2.446 38 V HA 0.532 4.650 4.120 -0.003 0.000 0.276 38 V C 0.192 176.271 176.094 -0.024 0.000 1.030 38 V CA 0.113 62.382 62.300 -0.052 0.000 1.033 38 V CB 0.827 32.598 31.823 -0.086 0.000 0.993 38 V HN 0.508 nan 8.190 nan 0.000 0.477 39 E N 4.880 125.101 120.200 0.036 0.000 2.014 39 E HA 0.515 4.864 4.350 -0.003 0.000 0.275 39 E C 0.581 177.232 176.600 0.085 0.000 0.997 39 E CA 0.084 56.519 56.400 0.058 0.000 0.804 39 E CB 1.224 30.986 29.700 0.104 0.000 1.090 39 E HN 0.683 nan 8.360 nan 0.000 0.401 40 A N 5.176 128.005 122.820 0.014 0.000 2.218 40 A HA 0.081 4.399 4.320 -0.003 0.000 0.209 40 A C 0.542 178.149 177.584 0.038 0.000 1.168 40 A CA 0.111 52.159 52.037 0.019 0.000 0.804 40 A CB 0.020 19.003 19.000 -0.028 0.000 0.834 40 A HN 0.417 nan 8.150 nan 0.000 0.482 41 K N 1.841 122.244 120.400 0.004 0.000 2.220 41 K HA 0.145 4.463 4.320 -0.003 0.000 0.283 41 K C -0.009 176.591 176.600 0.000 0.000 1.098 41 K CA -0.382 55.902 56.287 -0.006 0.000 0.928 41 K CB 0.278 32.743 32.500 -0.059 0.000 1.214 41 K HN 0.334 nan 8.250 nan 0.000 0.442 42 N N 2.385 121.147 118.700 0.104 0.000 2.289 42 N HA -0.174 4.564 4.740 -0.003 0.000 0.184 42 N C 1.207 176.847 175.510 0.216 0.000 1.016 42 N CA 1.062 54.200 53.050 0.146 0.000 0.872 42 N CB 0.274 38.738 38.487 -0.038 0.000 0.973 42 N HN 0.606 nan 8.380 nan 0.000 0.433 43 E N 0.891 121.185 120.200 0.155 0.000 2.347 43 E HA -0.062 4.286 4.350 -0.003 0.000 0.196 43 E C 1.260 177.737 176.600 -0.206 0.000 1.008 43 E CA 0.680 57.090 56.400 0.016 0.000 0.852 43 E CB -1.038 28.700 29.700 0.063 0.000 0.783 43 E HN 0.165 nan 8.360 nan 0.000 0.505 44 T N 1.007 115.394 114.554 -0.279 0.000 2.778 44 T HA -0.131 4.217 4.350 -0.003 0.000 0.269 44 T C 1.081 175.500 174.700 -0.469 0.000 1.050 44 T CA 1.488 63.311 62.100 -0.462 0.000 1.137 44 T CB -0.348 68.074 68.868 -0.743 0.000 0.860 44 T HN 0.205 nan 8.240 nan 0.000 0.468 45 F N 0.863 120.776 119.950 -0.062 0.000 2.776 45 F HA 0.470 4.995 4.527 -0.003 0.000 0.300 45 F C 2.310 178.042 175.800 -0.113 0.000 1.116 45 F CA -0.408 57.600 58.000 0.013 0.000 1.375 45 F CB -0.739 38.346 39.000 0.143 0.000 1.109 45 F HN 0.093 nan 8.300 nan 0.000 0.585 46 A N 1.171 123.808 122.820 -0.305 0.000 1.883 46 A HA -0.141 4.178 4.320 -0.003 0.000 0.217 46 A C -0.058 177.356 177.584 -0.283 0.000 1.186 46 A CA 1.690 53.346 52.037 -0.635 0.000 0.624 46 A CB -1.877 16.364 19.000 -1.265 0.000 0.822 46 A HN 0.210 nan 8.150 nan 0.000 0.444 47 P HA -0.160 nan 4.420 nan 0.000 0.215 47 P C 1.644 178.833 177.300 -0.185 0.000 1.157 47 P CA 1.686 64.680 63.100 -0.176 0.000 0.868 47 P CB -0.027 31.579 31.700 -0.158 0.000 0.788 48 Q N -1.295 118.368 119.800 -0.229 0.000 2.311 48 Q HA -0.104 4.234 4.340 -0.003 0.000 0.203 48 Q C 0.096 175.724 176.000 -0.621 0.000 0.954 48 Q CA 1.380 56.925 55.803 -0.429 0.000 0.885 48 Q CB -0.364 28.053 28.738 -0.535 0.000 0.963 48 Q HN 0.396 nan 8.270 nan 0.000 0.471 49 H N -1.151 117.852 119.070 -0.112 0.000 2.616 49 H HA 0.194 4.748 4.556 -0.003 0.000 0.229 49 H C -1.994 173.285 175.328 -0.080 0.000 1.418 49 H CA -1.537 54.427 56.048 -0.139 0.000 1.248 49 H CB 1.066 30.716 29.762 -0.187 0.000 1.822 49 H HN 0.193 nan 8.280 nan 0.000 0.522 50 P HA -0.192 nan 4.420 nan 0.000 0.216 50 P C 0.730 178.020 177.300 -0.016 0.000 1.150 50 P CA 1.301 64.403 63.100 0.003 0.000 0.837 50 P CB 0.683 32.352 31.700 -0.052 0.000 0.786 51 D N -0.082 120.211 120.400 -0.177 0.000 2.084 51 D HA -0.141 4.497 4.640 -0.003 0.000 0.196 51 D C 2.172 178.326 176.300 -0.242 0.000 0.985 51 D CA 1.269 55.001 54.000 -0.446 0.000 0.826 51 D CB -0.659 39.497 40.800 -1.074 0.000 0.978 51 D HN 0.159 nan 8.370 nan 0.000 0.456 52 Q N -0.233 119.465 119.800 -0.171 0.000 2.084 52 Q HA -0.148 4.190 4.340 -0.003 0.000 0.202 52 Q C 2.062 178.026 176.000 -0.060 0.000 0.978 52 Q CA 0.990 56.658 55.803 -0.225 0.000 0.844 52 Q CB -0.673 27.693 28.738 -0.620 0.000 0.898 52 Q HN 0.449 nan 8.270 nan 0.000 0.426 53 Y N 0.582 120.844 120.300 -0.062 0.000 2.181 53 Y HA -0.194 4.354 4.550 -0.003 0.000 0.288 53 Y C 1.686 177.731 175.900 0.241 0.000 1.146 53 Y CA 1.376 59.526 58.100 0.084 0.000 1.164 53 Y CB -0.064 38.435 38.460 0.064 0.000 0.982 53 Y HN 0.047 nan 8.280 nan 0.000 0.515 54 L N -0.469 120.912 121.223 0.264 0.000 2.046 54 L HA -0.225 4.113 4.340 -0.003 0.000 0.208 54 L C 2.650 179.603 176.870 0.138 0.000 1.077 54 L CA 1.712 56.668 54.840 0.193 0.000 0.747 54 L CB -0.781 41.377 42.059 0.165 0.000 0.896 54 L HN 0.360 nan 8.230 nan 0.000 0.432 55 S N -1.258 114.556 115.700 0.188 0.000 2.387 55 S HA -0.234 4.234 4.470 -0.003 0.000 0.226 55 S C 1.603 176.337 174.600 0.223 0.000 1.026 55 S CA 0.631 58.964 58.200 0.221 0.000 0.972 55 S CB -0.909 62.486 63.200 0.327 0.000 0.814 55 S HN 0.577 nan 8.310 nan 0.000 0.477 56 W N 2.935 124.276 121.300 0.069 0.000 2.317 56 W HA -0.162 4.496 4.660 -0.003 0.000 0.318 56 W C 2.326 178.807 176.519 -0.064 0.000 1.227 56 W CA 1.913 59.284 57.345 0.044 0.000 1.269 56 W CB -0.430 29.009 29.460 -0.035 0.000 1.155 56 W HN 0.276 nan 8.180 nan 0.000 0.484 57 K N 0.127 120.424 120.400 -0.172 0.000 2.209 57 K HA -0.118 4.200 4.320 -0.003 0.000 0.204 57 K C 2.040 178.441 176.600 -0.332 0.000 1.048 57 K CA 1.406 57.403 56.287 -0.484 0.000 0.940 57 K CB -0.470 31.877 32.500 -0.256 0.000 0.729 57 K HN 0.170 nan 8.250 nan 0.000 0.451 58 A N 0.643 123.373 122.820 -0.150 0.000 2.121 58 A HA -0.106 4.212 4.320 -0.003 0.000 0.218 58 A C 1.929 179.458 177.584 -0.091 0.000 1.154 58 A CA 1.708 53.701 52.037 -0.073 0.000 0.679 58 A CB -0.959 18.050 19.000 0.015 0.000 0.795 58 A HN 0.603 nan 8.150 nan 0.000 0.458 59 T N -1.205 113.251 114.554 -0.163 0.000 2.946 59 T HA -0.180 4.168 4.350 -0.003 0.000 0.271 59 T C 1.799 176.432 174.700 -0.112 0.000 1.104 59 T CA 1.763 63.784 62.100 -0.132 0.000 1.114 59 T CB -0.879 67.877 68.868 -0.187 0.000 0.867 59 T HN 0.747 nan 8.240 nan 0.000 0.513 60 S N 1.172 116.741 115.700 -0.219 0.000 2.507 60 S HA -0.051 4.417 4.470 -0.003 0.000 0.235 60 S C 1.755 176.436 174.600 0.136 0.000 0.988 60 S CA 0.677 58.742 58.200 -0.224 0.000 0.944 60 S CB -0.447 62.552 63.200 -0.336 0.000 0.762 60 S HN 0.713 nan 8.310 nan 0.000 0.526 61 E N 1.010 121.257 120.200 0.078 0.000 2.208 61 E HA -0.050 4.299 4.350 -0.003 0.000 0.193 61 E C 0.617 177.293 176.600 0.126 0.000 0.988 61 E CA 0.619 57.079 56.400 0.101 0.000 0.828 61 E CB -0.110 29.624 29.700 0.057 0.000 0.763 61 E HN 0.688 nan 8.360 nan 0.000 0.478 62 Q N 0.689 120.579 119.800 0.149 0.000 3.026 62 Q HA 0.059 4.397 4.340 -0.003 0.000 0.258 62 Q C 0.423 176.518 176.000 0.157 0.000 1.388 62 Q CA -0.142 55.735 55.803 0.123 0.000 1.000 62 Q CB 0.400 29.194 28.738 0.094 0.000 1.634 62 Q HN 0.111 nan 8.270 nan 0.000 0.571 63 S N -0.725 115.002 115.700 0.045 0.000 2.512 63 S HA 0.038 4.506 4.470 -0.003 0.000 0.216 63 S C 0.550 174.969 174.600 -0.302 0.000 1.006 63 S CA -0.474 57.587 58.200 -0.233 0.000 0.915 63 S CB 0.334 63.438 63.200 -0.160 0.000 0.824 63 S HN 0.539 nan 8.310 nan 0.000 0.497 64 E N 2.083 122.196 120.200 -0.145 0.000 2.376 64 E HA 0.134 4.483 4.350 -0.003 0.000 0.266 64 E C -0.401 176.111 176.600 -0.147 0.000 1.009 64 E CA -0.202 56.120 56.400 -0.131 0.000 0.902 64 E CB 0.516 30.171 29.700 -0.075 0.000 0.972 64 E HN 0.272 nan 8.360 nan 0.000 0.439 65 R N 4.471 124.880 120.500 -0.152 0.000 2.312 65 R HA 0.245 4.583 4.340 -0.003 0.000 0.310 65 R C -1.347 174.889 176.300 -0.107 0.000 1.064 65 R CA -0.550 55.467 56.100 -0.137 0.000 0.983 65 R CB 0.719 30.927 30.300 -0.154 0.000 1.139 65 R HN 0.267 nan 8.270 nan 0.000 0.536 66 V N 3.522 123.372 119.914 -0.105 0.000 2.530 66 V HA 0.059 4.178 4.120 -0.003 0.000 0.282 66 V C 0.270 176.304 176.094 -0.101 0.000 1.048 66 V CA -0.480 61.765 62.300 -0.091 0.000 0.997 66 V CB 1.275 33.044 31.823 -0.090 0.000 0.987 66 V HN 0.635 nan 8.190 nan 0.000 0.477 67 D N 3.935 124.295 120.400 -0.066 0.000 2.325 67 D HA 0.357 4.995 4.640 -0.003 0.000 0.251 67 D C 0.734 177.016 176.300 -0.030 0.000 1.196 67 D CA 0.111 54.080 54.000 -0.051 0.000 0.866 67 D CB 1.866 42.656 40.800 -0.017 0.000 1.101 67 D HN 0.565 nan 8.370 nan 0.000 0.476 68 A N 4.399 127.183 122.820 -0.061 0.000 2.021 68 A HA 0.009 4.327 4.320 -0.003 0.000 0.216 68 A C 2.229 179.929 177.584 0.193 0.000 1.163 68 A CA 0.364 52.419 52.037 0.029 0.000 0.676 68 A CB -0.251 18.695 19.000 -0.090 0.000 0.818 68 A HN 0.703 nan 8.150 nan 0.000 0.453 69 L N -0.832 120.532 121.223 0.235 0.000 2.141 69 L HA -0.135 4.203 4.340 -0.003 0.000 0.209 69 L C 2.968 179.920 176.870 0.136 0.000 1.094 69 L CA 0.940 55.926 54.840 0.244 0.000 0.763 69 L CB -0.515 41.697 42.059 0.254 0.000 0.908 69 L HN 0.433 nan 8.230 nan 0.000 0.437 70 A N -0.129 122.746 122.820 0.092 0.000 1.897 70 A HA -0.213 4.105 4.320 -0.003 0.000 0.215 70 A C 2.276 179.893 177.584 0.054 0.000 1.181 70 A CA 1.411 53.483 52.037 0.058 0.000 0.620 70 A CB -0.401 18.619 19.000 0.033 0.000 0.821 70 A HN 0.423 nan 8.150 nan 0.000 0.443 71 E N -0.765 119.471 120.200 0.061 0.000 2.204 71 E HA -0.188 4.160 4.350 -0.003 0.000 0.195 71 E C -0.534 176.111 176.600 0.074 0.000 0.990 71 E CA 1.159 57.594 56.400 0.059 0.000 0.821 71 E CB 0.115 29.851 29.700 0.061 0.000 0.750 71 E HN 0.405 nan 8.360 nan 0.000 0.477 72 D N -1.252 119.208 120.400 0.099 0.000 2.411 72 D HA 0.155 4.793 4.640 -0.003 0.000 0.239 72 D C -2.351 173.998 176.300 0.082 0.000 1.307 72 D CA -1.860 52.196 54.000 0.093 0.000 0.930 72 D CB 1.426 42.304 40.800 0.131 0.000 1.395 72 D HN -0.148 nan 8.370 nan 0.000 0.536 73 P HA 0.013 nan 4.420 nan 0.000 0.226 73 P C 1.221 178.525 177.300 0.007 0.000 1.153 73 P CA 0.558 63.684 63.100 0.043 0.000 0.777 73 P CB 0.302 32.020 31.700 0.031 0.000 0.794 74 R N -0.504 119.979 120.500 -0.029 0.000 2.152 74 R HA -0.060 4.278 4.340 -0.003 0.000 0.232 74 R C 2.068 178.256 176.300 -0.188 0.000 1.117 74 R CA 1.006 57.047 56.100 -0.098 0.000 0.981 74 R CB -0.976 29.248 30.300 -0.127 0.000 0.870 74 R HN 0.277 nan 8.270 nan 0.000 0.451 75 L N 0.038 121.148 121.223 -0.188 0.000 2.131 75 L HA -0.155 4.183 4.340 -0.003 0.000 0.210 75 L C 2.300 179.012 176.870 -0.264 0.000 1.092 75 L CA 0.801 55.368 54.840 -0.454 0.000 0.759 75 L CB -0.464 41.398 42.059 -0.328 0.000 0.903 75 L HN 0.011 nan 8.230 nan 0.000 0.435 76 V N 0.066 119.973 119.914 -0.013 0.000 2.343 76 V HA -0.278 3.840 4.120 -0.003 0.000 0.247 76 V C 2.407 178.517 176.094 0.026 0.000 1.051 76 V CA 1.467 63.820 62.300 0.089 0.000 1.036 76 V CB -0.298 31.579 31.823 0.091 0.000 0.654 76 V HN 0.289 nan 8.190 nan 0.000 0.451 77 I N -0.385 120.153 120.570 -0.054 0.000 2.233 77 I HA -0.156 4.012 4.170 -0.003 0.000 0.243 77 I C 2.350 178.332 176.117 -0.224 0.000 1.093 77 I CA 1.549 62.783 61.300 -0.110 0.000 1.380 77 I CB -1.188 36.778 38.000 -0.058 0.000 1.067 77 I HN 0.265 nan 8.210 nan 0.000 0.413 78 L N -0.904 120.152 121.223 -0.277 0.000 2.079 78 L HA -0.188 4.150 4.340 -0.003 0.000 0.210 78 L C 1.690 178.565 176.870 0.007 0.000 1.081 78 L CA 1.196 55.857 54.840 -0.299 0.000 0.752 78 L CB -0.539 41.164 42.059 -0.593 0.000 0.896 78 L HN 0.372 nan 8.230 nan 0.000 0.433 79 W N 0.548 121.896 121.300 0.080 0.000 3.223 79 W HA 0.413 5.071 4.660 -0.004 0.000 0.389 79 W C 0.774 177.318 176.519 0.040 0.000 1.118 79 W CA -1.319 56.069 57.345 0.071 0.000 1.902 79 W CB -0.969 28.480 29.460 -0.020 0.000 1.094 79 W HN -0.062 nan 8.180 nan 0.000 0.666 80 A N 0.662 123.610 122.820 0.215 0.000 2.561 80 A HA 0.388 4.706 4.320 -0.003 0.000 0.251 80 A C 1.483 179.237 177.584 0.283 0.000 1.062 80 A CA 1.646 53.769 52.037 0.142 0.000 0.761 80 A CB -0.407 18.580 19.000 -0.021 0.000 0.986 80 A HN 0.946 nan 8.150 nan 0.000 0.510 81 G N 0.484 109.392 108.800 0.180 0.000 2.179 81 G HA2 -0.194 3.764 3.960 -0.003 0.000 0.220 81 G HA3 -0.194 3.764 3.960 -0.003 0.000 0.220 81 G C -0.166 174.800 174.900 0.109 0.000 0.990 81 G CA 0.416 45.648 45.100 0.222 0.000 0.646 81 G HN 1.245 nan 8.290 nan 0.000 0.517 82 Y N 0.135 120.233 120.300 -0.337 0.000 2.499 82 Y HA 0.602 5.150 4.550 -0.003 0.000 0.347 82 Y C -1.861 173.869 175.900 -0.283 0.000 0.987 82 Y CA -2.169 55.580 58.100 -0.585 0.000 1.044 82 Y CB 2.157 39.787 38.460 -1.384 0.000 1.245 82 Y HN -0.067 nan 8.280 nan 0.000 0.461 83 P HA -0.168 nan 4.420 nan 0.000 0.217 83 P C 1.297 178.389 177.300 -0.346 0.000 1.148 83 P CA 1.640 64.478 63.100 -0.437 0.000 0.828 83 P CB 0.024 31.378 31.700 -0.577 0.000 0.783 84 F N 0.275 119.925 119.950 -0.499 0.000 2.333 84 F HA -0.144 4.381 4.527 -0.004 0.000 0.300 84 F C 2.267 178.088 175.800 0.036 0.000 1.083 84 F CA 1.654 59.441 58.000 -0.355 0.000 1.395 84 F CB -1.058 37.406 39.000 -0.894 0.000 1.056 84 F HN 0.013 nan 8.300 nan 0.000 0.529 85 S N -0.587 115.243 115.700 0.216 0.000 2.561 85 S HA -0.012 4.457 4.470 -0.003 0.000 0.225 85 S C 1.851 176.529 174.600 0.130 0.000 0.977 85 S CA 0.208 58.554 58.200 0.244 0.000 0.926 85 S CB -0.217 63.092 63.200 0.181 0.000 0.769 85 S HN 0.398 nan 8.310 nan 0.000 0.533 86 R N 0.484 121.009 120.500 0.041 0.000 2.123 86 R HA 0.307 4.646 4.340 -0.003 0.000 0.209 86 R C -0.507 175.794 176.300 0.003 0.000 1.078 86 R CA 0.790 56.888 56.100 -0.004 0.000 1.028 86 R CB 0.131 30.386 30.300 -0.077 0.000 0.939 86 R HN 0.370 nan 8.270 nan 0.000 0.463 87 D N -0.862 119.527 120.400 -0.018 0.000 2.804 87 D HA 0.124 4.762 4.640 -0.003 0.000 0.209 87 D C -2.075 174.224 176.300 -0.002 0.000 1.314 87 D CA -0.544 53.443 54.000 -0.020 0.000 0.894 87 D CB 0.972 41.715 40.800 -0.095 0.000 1.615 87 D HN -0.071 nan 8.370 nan 0.000 0.571 88 Y N 3.631 123.907 120.300 -0.039 0.000 2.313 88 Y HA 0.483 5.031 4.550 -0.002 0.000 0.320 88 Y C -1.801 174.154 175.900 0.093 0.000 1.171 88 Y CA -0.696 57.410 58.100 0.009 0.000 1.093 88 Y CB 0.908 39.510 38.460 0.236 0.000 1.224 88 Y HN 0.235 nan 8.280 nan 0.000 0.421 89 N N 4.767 123.288 118.700 -0.297 0.000 2.362 89 N HA 0.416 5.154 4.740 -0.003 0.000 0.299 89 N C -1.091 174.174 175.510 -0.409 0.000 1.170 89 N CA -0.881 51.984 53.050 -0.309 0.000 0.825 89 N CB 2.056 40.456 38.487 -0.146 0.000 1.299 89 N HN 0.577 nan 8.380 nan 0.000 0.502 90 K N 1.283 121.478 120.400 -0.342 0.000 2.319 90 K HA 0.229 4.547 4.320 -0.003 0.000 0.265 90 K C -1.997 174.495 176.600 -0.180 0.000 1.000 90 K CA -0.982 55.082 56.287 -0.373 0.000 0.943 90 K CB 0.077 32.333 32.500 -0.407 0.000 0.950 90 K HN 0.389 nan 8.250 nan 0.000 0.485 91 P HA 0.047 nan 4.420 nan 0.000 0.272 91 P C -0.802 176.503 177.300 0.009 0.000 1.223 91 P CA -0.000 63.115 63.100 0.026 0.000 0.784 91 P CB 0.834 32.606 31.700 0.121 0.000 0.923 92 R N 0.309 120.842 120.500 0.056 0.000 3.315 92 R HA 0.710 5.048 4.340 -0.003 0.000 0.239 92 R C 0.334 176.721 176.300 0.144 0.000 1.532 92 R CA -0.980 55.163 56.100 0.071 0.000 1.033 92 R CB -0.354 29.956 30.300 0.016 0.000 1.586 92 R HN 0.354 nan 8.270 nan 0.000 0.512 93 G N -0.509 108.438 108.800 0.245 0.000 2.491 93 G HA2 0.064 4.022 3.960 -0.003 0.000 0.238 93 G HA3 0.064 4.022 3.960 -0.003 0.000 0.238 93 G C 0.103 175.090 174.900 0.146 0.000 1.277 93 G CA -0.190 44.998 45.100 0.148 0.000 0.851 93 G HN 0.699 nan 8.290 nan 0.000 0.573 94 H N 1.783 120.862 119.070 0.015 0.000 2.325 94 H HA -0.293 4.261 4.556 -0.003 0.000 0.293 94 H C 2.881 178.133 175.328 -0.126 0.000 1.106 94 H CA 1.389 57.427 56.048 -0.018 0.000 1.247 94 H CB 0.192 29.944 29.762 -0.017 0.000 1.359 94 H HN 0.613 nan 8.280 nan 0.000 0.488 95 A N 0.727 123.407 122.820 -0.234 0.000 2.054 95 A HA -0.223 4.095 4.320 -0.003 0.000 0.223 95 A C 1.537 178.803 177.584 -0.531 0.000 1.169 95 A CA 1.772 53.487 52.037 -0.537 0.000 0.655 95 A CB -0.751 17.744 19.000 -0.843 0.000 0.812 95 A HN 0.384 nan 8.150 nan 0.000 0.462 96 F N -1.042 118.921 119.950 0.022 0.000 2.727 96 F HA 0.382 4.907 4.527 -0.003 0.000 0.302 96 F C 2.271 178.127 175.800 0.093 0.000 1.097 96 F CA -0.154 57.877 58.000 0.051 0.000 1.330 96 F CB -0.417 38.603 39.000 0.033 0.000 1.084 96 F HN 0.225 nan 8.300 nan 0.000 0.578 97 A N 0.314 123.263 122.820 0.216 0.000 1.873 97 A HA -0.180 4.138 4.320 -0.003 0.000 0.218 97 A C 2.356 180.086 177.584 0.242 0.000 1.193 97 A CA 2.399 54.561 52.037 0.208 0.000 0.629 97 A CB -1.139 17.963 19.000 0.171 0.000 0.826 97 A HN 0.160 nan 8.150 nan 0.000 0.447 98 V N -0.439 119.628 119.914 0.254 0.000 2.343 98 V HA -0.217 3.901 4.120 -0.003 0.000 0.247 98 V C 2.720 179.029 176.094 0.358 0.000 1.051 98 V CA 2.440 64.948 62.300 0.347 0.000 1.036 98 V CB -1.207 30.792 31.823 0.293 0.000 0.654 98 V HN 0.629 nan 8.190 nan 0.000 0.451 99 T N -0.626 114.104 114.554 0.293 0.000 2.821 99 T HA -0.160 4.188 4.350 -0.003 0.000 0.267 99 T C 1.649 176.495 174.700 0.244 0.000 1.046 99 T CA 1.524 63.792 62.100 0.281 0.000 1.139 99 T CB -0.298 68.749 68.868 0.300 0.000 0.871 99 T HN 0.455 nan 8.240 nan 0.000 0.454 100 D N 0.546 121.078 120.400 0.221 0.000 2.123 100 D HA -0.019 4.619 4.640 -0.003 0.000 0.200 100 D C 2.214 178.568 176.300 0.089 0.000 0.976 100 D CA 0.518 54.599 54.000 0.136 0.000 0.831 100 D CB -0.582 40.291 40.800 0.122 0.000 0.974 100 D HN 0.134 nan 8.370 nan 0.000 0.469 101 V N 0.976 120.959 119.914 0.116 0.000 2.427 101 V HA -0.220 3.898 4.120 -0.003 0.000 0.248 101 V C 2.301 178.439 176.094 0.074 0.000 1.051 101 V CA 1.599 63.900 62.300 0.001 0.000 1.048 101 V CB -0.127 31.694 31.823 -0.002 0.000 0.666 101 V HN 0.090 nan 8.190 nan 0.000 0.456 102 R N -0.422 120.302 120.500 0.374 0.000 2.091 102 R HA -0.165 4.174 4.340 -0.003 0.000 0.238 102 R C 2.165 178.687 176.300 0.370 0.000 1.136 102 R CA 2.079 58.536 56.100 0.594 0.000 0.959 102 R CB -0.174 30.467 30.300 0.568 0.000 0.856 102 R HN 0.610 nan 8.270 nan 0.000 0.437 103 E N -0.533 119.787 120.200 0.199 0.000 2.364 103 E HA -0.001 4.347 4.350 -0.003 0.000 0.196 103 E C 0.376 176.990 176.600 0.024 0.000 0.990 103 E CA -0.015 56.462 56.400 0.128 0.000 0.886 103 E CB 0.490 30.251 29.700 0.102 0.000 0.866 103 E HN 0.053 nan 8.360 nan 0.000 0.493 104 T N 0.351 114.876 114.554 -0.049 0.000 2.937 104 T HA -0.004 4.344 4.350 -0.003 0.000 0.316 104 T C 1.250 175.845 174.700 -0.175 0.000 1.079 104 T CA -0.108 61.914 62.100 -0.129 0.000 1.131 104 T CB 0.476 69.222 68.868 -0.203 0.000 1.000 104 T HN 0.077 nan 8.240 nan 0.000 0.549 105 L N 4.016 125.142 121.223 -0.163 0.000 2.456 105 L HA -0.012 4.326 4.340 -0.003 0.000 0.224 105 L C 2.801 179.515 176.870 -0.260 0.000 1.148 105 L CA 0.854 55.589 54.840 -0.175 0.000 0.825 105 L CB -0.379 41.605 42.059 -0.126 0.000 0.937 105 L HN 0.678 nan 8.230 nan 0.000 0.450 106 R N -0.219 120.078 120.500 -0.338 0.000 2.148 106 R HA -0.082 4.256 4.340 -0.003 0.000 0.227 106 R C 2.089 178.119 176.300 -0.450 0.000 1.103 106 R CA 1.732 57.580 56.100 -0.420 0.000 0.983 106 R CB -0.514 29.457 30.300 -0.548 0.000 0.874 106 R HN 0.463 nan 8.270 nan 0.000 0.451 107 T N -2.206 112.023 114.554 -0.542 0.000 3.100 107 T HA 0.260 4.608 4.350 -0.003 0.000 0.253 107 T C 1.142 175.542 174.700 -0.501 0.000 1.118 107 T CA 0.189 61.846 62.100 -0.739 0.000 1.058 107 T CB 0.305 68.293 68.868 -1.467 0.000 0.953 107 T HN 0.446 nan 8.240 nan 0.000 0.515 108 G N 1.389 109.960 108.800 -0.381 0.000 2.645 108 G HA2 0.147 4.105 3.960 -0.003 0.000 0.239 108 G HA3 0.147 4.105 3.960 -0.003 0.000 0.239 108 G C 0.142 174.755 174.900 -0.478 0.000 1.331 108 G CA -0.267 44.648 45.100 -0.309 0.000 0.890 108 G HN 1.353 nan 8.290 nan 0.000 0.572 109 A N 0.831 123.419 122.820 -0.386 0.000 3.105 109 A HA 0.712 5.030 4.320 -0.003 0.000 0.297 109 A C -1.679 175.778 177.584 -0.212 0.000 0.977 109 A CA -0.016 51.737 52.037 -0.472 0.000 1.020 109 A CB 0.497 19.432 19.000 -0.109 0.000 1.098 109 A HN 0.771 nan 8.150 nan 0.000 0.497 110 P HA 0.004 nan 4.420 nan 0.000 0.262 110 P C 0.094 177.529 177.300 0.224 0.000 1.182 110 P CA 0.453 63.607 63.100 0.089 0.000 0.761 110 P CB 0.707 32.539 31.700 0.220 0.000 0.795 111 K N 1.816 122.320 120.400 0.174 0.000 2.393 111 K HA 0.051 4.370 4.320 -0.003 0.000 0.193 111 K C 0.577 177.283 176.600 0.176 0.000 1.026 111 K CA 0.281 56.671 56.287 0.173 0.000 1.064 111 K CB -0.170 32.398 32.500 0.113 0.000 0.833 111 K HN 0.617 nan 8.250 nan 0.000 0.521 112 N N -2.391 116.426 118.700 0.195 0.000 3.261 112 N HA 0.166 4.904 4.740 -0.003 0.000 0.248 112 N C -0.220 175.403 175.510 0.188 0.000 1.498 112 N CA -0.381 52.779 53.050 0.182 0.000 0.884 112 N CB 0.492 39.052 38.487 0.121 0.000 1.428 112 N HN -0.192 nan 8.380 nan 0.000 0.517 113 A N -0.923 121.985 122.820 0.146 0.000 2.216 113 A HA -0.043 4.275 4.320 -0.003 0.000 0.214 113 A C 0.732 178.372 177.584 0.094 0.000 1.160 113 A CA 1.025 53.129 52.037 0.111 0.000 0.725 113 A CB -0.548 18.485 19.000 0.056 0.000 0.784 113 A HN 0.620 nan 8.150 nan 0.000 0.472 114 E N -0.170 120.085 120.200 0.093 0.000 2.489 114 E HA 0.071 4.419 4.350 -0.003 0.000 0.204 114 E C -0.308 176.341 176.600 0.081 0.000 1.006 114 E CA -0.150 56.294 56.400 0.073 0.000 0.936 114 E CB 0.041 29.777 29.700 0.060 0.000 1.002 114 E HN 0.538 nan 8.360 nan 0.000 0.488 115 D N 0.475 120.939 120.400 0.106 0.000 2.466 115 D HA 0.481 5.119 4.640 -0.003 0.000 0.262 115 D C 0.351 176.722 176.300 0.117 0.000 1.177 115 D CA 0.734 54.794 54.000 0.099 0.000 1.035 115 D CB 1.068 41.931 40.800 0.105 0.000 1.105 115 D HN 0.102 nan 8.370 nan 0.000 0.551 116 G N 0.154 109.003 108.800 0.082 0.000 2.675 116 G HA2 -0.100 3.858 3.960 -0.003 0.000 0.686 116 G HA3 -0.100 3.858 3.960 -0.003 0.000 0.686 116 G C -1.949 172.971 174.900 0.033 0.000 1.215 116 G CA -0.243 44.897 45.100 0.067 0.000 0.777 116 G HN 0.404 nan 8.290 nan 0.000 0.638 117 P HA 0.067 nan 4.420 nan 0.000 0.221 117 P C 0.932 178.224 177.300 -0.013 0.000 1.150 117 P CA 0.993 64.073 63.100 -0.033 0.000 0.800 117 P CB 0.303 31.947 31.700 -0.094 0.000 0.787 118 L N 0.026 121.240 121.223 -0.016 0.000 2.303 118 L HA 0.544 4.883 4.340 -0.003 0.000 0.266 118 L C -2.494 174.421 176.870 0.074 0.000 1.011 118 L CA -2.579 52.261 54.840 0.000 0.000 0.818 118 L CB 2.256 44.235 42.059 -0.133 0.000 1.326 118 L HN -0.224 nan 8.230 nan 0.000 0.435 119 P HA 0.259 nan 4.420 nan 0.000 0.285 119 P C 0.330 177.656 177.300 0.044 0.000 1.285 119 P CA -0.713 62.388 63.100 0.002 0.000 0.854 119 P CB 1.155 32.770 31.700 -0.142 0.000 1.180 120 M N 0.639 120.253 119.600 0.023 0.000 2.143 120 M HA -0.211 4.267 4.480 -0.003 0.000 0.258 120 M C 1.995 178.344 176.300 0.083 0.000 1.071 120 M CA 2.256 57.600 55.300 0.073 0.000 1.088 120 M CB -2.098 30.380 32.600 -0.203 0.000 1.360 120 M HN 0.502 nan 8.290 nan 0.000 0.404 121 A N -0.932 121.848 122.820 -0.068 0.000 2.084 121 A HA -0.202 4.116 4.320 -0.003 0.000 0.221 121 A C 2.384 180.047 177.584 0.131 0.000 1.161 121 A CA 1.681 53.723 52.037 0.008 0.000 0.653 121 A CB -1.242 17.398 19.000 -0.600 0.000 0.802 121 A HN 0.628 nan 8.150 nan 0.000 0.457 122 C N -2.743 116.613 119.300 0.094 0.000 2.430 122 C HA -0.128 4.330 4.460 -0.003 0.000 0.288 122 C C 2.048 177.104 174.990 0.110 0.000 1.448 122 C CA 0.304 59.363 59.018 0.067 0.000 1.784 122 C CB -2.010 25.592 27.740 -0.229 0.000 1.776 122 C HN 0.855 nan 8.230 nan 0.000 0.547 123 W N 0.499 122.013 121.300 0.357 0.000 2.737 123 W HA -0.016 4.643 4.660 -0.002 0.000 0.262 123 W C 2.470 179.137 176.519 0.247 0.000 1.282 123 W CA 0.378 57.921 57.345 0.330 0.000 1.386 123 W CB -0.465 29.172 29.460 0.295 0.000 1.099 123 W HN 0.097 nan 8.180 nan 0.000 0.621 124 S N -0.392 115.600 115.700 0.485 0.000 2.423 124 S HA -0.222 4.246 4.470 -0.003 0.000 0.238 124 S C 1.092 175.843 174.600 0.253 0.000 1.028 124 S CA 1.145 59.574 58.200 0.381 0.000 1.000 124 S CB -0.598 62.842 63.200 0.400 0.000 0.797 124 S HN 0.306 nan 8.310 nan 0.000 0.487 125 C N 1.118 120.541 119.300 0.204 0.000 2.849 125 C HA 0.413 4.871 4.460 -0.003 0.000 0.271 125 C C 1.377 176.429 174.990 0.103 0.000 1.519 125 C CA -0.827 58.260 59.018 0.116 0.000 1.783 125 C CB -0.528 27.241 27.740 0.049 0.000 2.869 125 C HN 0.385 nan 8.230 nan 0.000 0.527 126 K N 0.448 120.958 120.400 0.182 0.000 2.464 126 K HA 0.229 4.547 4.320 -0.003 0.000 0.206 126 K C 0.389 177.101 176.600 0.187 0.000 1.186 126 K CA 0.457 56.868 56.287 0.208 0.000 0.990 126 K CB 0.866 33.563 32.500 0.327 0.000 1.003 126 K HN 0.320 nan 8.250 nan 0.000 0.562 127 S N 0.896 116.686 115.700 0.150 0.000 2.537 127 S HA 0.325 4.793 4.470 -0.003 0.000 0.271 127 S C -2.553 172.058 174.600 0.018 0.000 1.148 127 S CA -1.103 57.156 58.200 0.098 0.000 0.868 127 S CB 1.880 65.136 63.200 0.093 0.000 1.115 127 S HN -0.204 nan 8.310 nan 0.000 0.461 128 P HA 0.020 nan 4.420 nan 0.000 0.230 128 P C 0.578 177.825 177.300 -0.089 0.000 1.158 128 P CA 0.741 63.816 63.100 -0.042 0.000 0.769 128 P CB 0.026 31.722 31.700 -0.006 0.000 0.807 129 D N -0.247 120.097 120.400 -0.093 0.000 2.263 129 D HA -0.076 4.563 4.640 -0.003 0.000 0.208 129 D C 1.962 178.133 176.300 -0.215 0.000 0.971 129 D CA 0.737 54.648 54.000 -0.149 0.000 0.867 129 D CB -0.125 40.569 40.800 -0.176 0.000 0.929 129 D HN 0.045 nan 8.370 nan 0.000 0.492 130 V N 1.597 121.373 119.914 -0.229 0.000 2.295 130 V HA -0.248 3.870 4.120 -0.003 0.000 0.246 130 V C 2.635 178.446 176.094 -0.471 0.000 1.049 130 V CA 1.817 63.858 62.300 -0.432 0.000 1.024 130 V CB -0.708 30.907 31.823 -0.347 0.000 0.648 130 V HN 0.168 nan 8.190 nan 0.000 0.447 131 A N 0.095 122.734 122.820 -0.301 0.000 1.902 131 A HA -0.270 4.048 4.320 -0.003 0.000 0.217 131 A C 2.407 179.857 177.584 -0.222 0.000 1.181 131 A CA 2.132 54.013 52.037 -0.260 0.000 0.623 131 A CB -0.601 18.279 19.000 -0.201 0.000 0.818 131 A HN 0.509 nan 8.150 nan 0.000 0.443 132 R N -0.270 120.118 120.500 -0.187 0.000 2.080 132 R HA -0.110 4.228 4.340 -0.003 0.000 0.236 132 R C 2.010 178.213 176.300 -0.161 0.000 1.137 132 R CA 1.804 57.814 56.100 -0.151 0.000 0.943 132 R CB -0.446 29.777 30.300 -0.128 0.000 0.846 132 R HN 0.512 nan 8.270 nan 0.000 0.431 133 L N 0.409 121.513 121.223 -0.199 0.000 2.046 133 L HA -0.185 4.153 4.340 -0.003 0.000 0.208 133 L C 2.541 179.323 176.870 -0.146 0.000 1.077 133 L CA 1.254 56.001 54.840 -0.155 0.000 0.747 133 L CB -0.334 41.658 42.059 -0.111 0.000 0.896 133 L HN 0.331 nan 8.230 nan 0.000 0.432 134 I N -0.653 119.763 120.570 -0.257 0.000 2.252 134 I HA -0.313 3.856 4.170 -0.003 0.000 0.245 134 I C 2.756 178.798 176.117 -0.125 0.000 1.102 134 I CA 1.212 62.390 61.300 -0.203 0.000 1.385 134 I CB -0.246 37.571 38.000 -0.306 0.000 1.064 134 I HN 0.395 nan 8.210 nan 0.000 0.414 135 Q N 1.420 121.138 119.800 -0.136 0.000 2.050 135 Q HA -0.280 4.059 4.340 -0.003 0.000 0.202 135 Q C 2.265 178.219 176.000 -0.078 0.000 0.980 135 Q CA 1.832 57.574 55.803 -0.102 0.000 0.840 135 Q CB -0.017 28.658 28.738 -0.106 0.000 0.898 135 Q HN 0.394 nan 8.270 nan 0.000 0.424 136 K N -0.263 120.088 120.400 -0.081 0.000 1.984 136 K HA -0.150 4.169 4.320 -0.003 0.000 0.209 136 K C 0.918 177.489 176.600 -0.049 0.000 1.046 136 K CA 1.813 58.061 56.287 -0.064 0.000 0.934 136 K CB 0.101 32.559 32.500 -0.070 0.000 0.717 136 K HN 0.190 nan 8.250 nan 0.000 0.438 137 D N -0.415 119.960 120.400 -0.042 0.000 2.369 137 D HA 0.155 4.793 4.640 -0.003 0.000 0.211 137 D C 0.407 176.703 176.300 -0.006 0.000 1.077 137 D CA 0.809 54.795 54.000 -0.022 0.000 0.842 137 D CB 0.812 41.606 40.800 -0.011 0.000 0.947 137 D HN 0.503 nan 8.370 nan 0.000 0.509 138 G N 1.615 110.408 108.800 -0.011 0.000 2.733 138 G HA2 -0.270 3.689 3.960 -0.003 0.000 0.686 138 G HA3 -0.270 3.689 3.960 -0.003 0.000 0.686 138 G C 0.520 175.449 174.900 0.048 0.000 1.373 138 G CA -0.081 45.024 45.100 0.008 0.000 0.838 138 G HN 0.113 nan 8.290 nan 0.000 0.588 139 E N -0.228 120.017 120.200 0.075 0.000 2.051 139 E HA -0.154 4.194 4.350 -0.003 0.000 0.192 139 E C 1.918 178.675 176.600 0.262 0.000 0.991 139 E CA 1.823 58.320 56.400 0.161 0.000 0.799 139 E CB -0.041 29.786 29.700 0.212 0.000 0.748 139 E HN 0.561 nan 8.360 nan 0.000 0.449 140 D N -0.645 119.883 120.400 0.213 0.000 2.117 140 D HA -0.116 4.522 4.640 -0.003 0.000 0.197 140 D C 1.762 178.165 176.300 0.171 0.000 0.987 140 D CA 1.352 55.480 54.000 0.213 0.000 0.829 140 D CB -0.561 40.316 40.800 0.128 0.000 0.961 140 D HN 0.348 nan 8.370 nan 0.000 0.460 141 G N -0.604 108.259 108.800 0.104 0.000 2.421 141 G HA2 -0.275 3.683 3.960 -0.003 0.000 0.217 141 G HA3 -0.275 3.683 3.960 -0.003 0.000 0.217 141 G C 1.527 176.469 174.900 0.070 0.000 1.143 141 G CA 0.573 45.712 45.100 0.066 0.000 0.784 141 G HN 0.388 nan 8.290 nan 0.000 0.541 142 Y N 0.410 120.669 120.300 -0.067 0.000 2.145 142 Y HA -0.061 4.487 4.550 -0.003 0.000 0.286 142 Y C 2.221 178.026 175.900 -0.159 0.000 1.145 142 Y CA 1.481 59.469 58.100 -0.186 0.000 1.148 142 Y CB -0.169 38.076 38.460 -0.358 0.000 0.981 142 Y HN 0.124 nan 8.280 nan 0.000 0.507 143 F N -0.168 119.590 119.950 -0.320 0.000 2.407 143 F HA -0.019 4.506 4.527 -0.003 0.000 0.299 143 F C 1.081 176.731 175.800 -0.250 0.000 1.097 143 F CA 1.010 58.754 58.000 -0.427 0.000 1.422 143 F CB -1.127 37.744 39.000 -0.214 0.000 1.067 143 F HN 0.108 nan 8.300 nan 0.000 0.539 144 H N 0.214 119.269 119.070 -0.024 0.000 3.004 144 H HA 0.414 4.969 4.556 -0.003 0.000 0.316 144 H C 0.683 175.987 175.328 -0.040 0.000 1.014 144 H CA 0.664 56.703 56.048 -0.015 0.000 1.454 144 H CB -0.183 29.576 29.762 -0.005 0.000 1.472 144 H HN 0.374 nan 8.280 nan 0.000 0.571 145 G N 3.681 112.192 108.800 -0.481 0.000 2.500 145 G HA2 -0.143 3.815 3.960 -0.003 0.000 0.209 145 G HA3 -0.143 3.815 3.960 -0.003 0.000 0.209 145 G C -1.128 173.707 174.900 -0.107 0.000 1.283 145 G CA -0.600 44.338 45.100 -0.270 0.000 0.960 145 G HN 0.646 nan 8.290 nan 0.000 0.528 146 K N -0.834 119.556 120.400 -0.016 0.000 2.095 146 K HA 0.377 4.695 4.320 -0.003 0.000 0.252 146 K C 0.850 177.550 176.600 0.167 0.000 0.977 146 K CA -0.395 55.937 56.287 0.074 0.000 0.900 146 K CB 1.486 34.044 32.500 0.096 0.000 1.060 146 K HN 0.649 nan 8.250 nan 0.000 0.449 147 W N 2.704 124.026 121.300 0.036 0.000 2.338 147 W HA -0.237 4.421 4.660 -0.003 0.000 0.304 147 W C 1.668 178.368 176.519 0.302 0.000 1.212 147 W CA 2.577 59.982 57.345 0.099 0.000 1.264 147 W CB -0.243 29.145 29.460 -0.121 0.000 1.142 147 W HN 0.756 nan 8.180 nan 0.000 0.512 148 A N 0.897 123.867 122.820 0.250 0.000 1.927 148 A HA -0.323 3.995 4.320 -0.003 0.000 0.220 148 A C 2.102 179.646 177.584 -0.067 0.000 1.185 148 A CA 2.250 54.380 52.037 0.155 0.000 0.639 148 A CB -1.175 18.008 19.000 0.305 0.000 0.820 148 A HN 0.482 nan 8.150 nan 0.000 0.451 149 R N -0.743 119.741 120.500 -0.026 0.000 2.170 149 R HA -0.138 4.201 4.340 -0.003 0.000 0.242 149 R C 1.908 178.040 176.300 -0.281 0.000 1.145 149 R CA 1.476 57.513 56.100 -0.105 0.000 0.984 149 R CB -0.475 29.800 30.300 -0.042 0.000 0.869 149 R HN 0.491 nan 8.270 nan 0.000 0.455 150 G N -1.395 107.204 108.800 -0.336 0.000 2.838 150 G HA2 -0.007 3.952 3.960 -0.003 0.000 0.210 150 G HA3 -0.007 3.952 3.960 -0.003 0.000 0.210 150 G C 1.279 175.505 174.900 -1.124 0.000 1.153 150 G CA 0.292 45.004 45.100 -0.647 0.000 0.778 150 G HN 0.433 nan 8.290 nan 0.000 0.539 151 G N 2.087 110.040 108.800 -1.411 0.000 2.556 151 G HA2 -0.208 3.750 3.960 -0.003 0.000 0.220 151 G HA3 -0.208 3.750 3.960 -0.003 0.000 0.220 151 G C 0.047 173.976 174.900 -1.618 0.000 1.156 151 G CA 1.379 44.924 45.100 -2.591 0.000 0.766 151 G HN 0.482 nan 8.290 nan 0.000 0.583 152 P HA 0.217 nan 4.420 nan 0.000 0.261 152 P C 0.910 177.953 177.300 -0.428 0.000 1.268 152 P CA 0.458 63.212 63.100 -0.577 0.000 0.833 152 P CB 0.848 32.316 31.700 -0.387 0.000 1.231 153 E N -0.396 119.471 120.200 -0.554 0.000 2.330 153 E HA 0.147 4.495 4.350 -0.003 0.000 0.200 153 E C 0.640 176.967 176.600 -0.456 0.000 0.922 153 E CA 0.456 56.601 56.400 -0.425 0.000 0.935 153 E CB 0.447 29.912 29.700 -0.393 0.000 0.917 153 E HN 0.212 nan 8.360 nan 0.000 0.491 154 I N 3.075 123.213 120.570 -0.719 0.000 2.313 154 I HA 0.063 4.232 4.170 -0.003 0.000 0.286 154 I C 1.064 176.898 176.117 -0.471 0.000 1.091 154 I CA -0.106 60.776 61.300 -0.697 0.000 1.216 154 I CB 0.616 37.842 38.000 -1.289 0.000 1.434 154 I HN -0.158 nan 8.210 nan 0.000 0.487 155 V N 1.647 121.433 119.914 -0.213 0.000 3.426 155 V HA 0.371 4.490 4.120 -0.003 0.000 0.279 155 V C 0.644 176.751 176.094 0.021 0.000 1.544 155 V CA -0.169 62.090 62.300 -0.068 0.000 1.017 155 V CB 0.209 31.993 31.823 -0.065 0.000 0.821 155 V HN 0.502 nan 8.190 nan 0.000 0.432 156 N N 2.811 121.521 118.700 0.017 0.000 2.515 156 N HA 0.343 5.081 4.740 -0.003 0.000 0.279 156 N C -0.761 174.828 175.510 0.131 0.000 1.164 156 N CA -0.291 52.809 53.050 0.083 0.000 0.982 156 N CB 0.821 39.352 38.487 0.074 0.000 1.170 156 N HN 0.329 nan 8.380 nan 0.000 0.474 157 N N 1.045 119.860 118.700 0.192 0.000 2.518 157 N HA 0.066 4.805 4.740 -0.003 0.000 0.266 157 N C 0.189 175.868 175.510 0.283 0.000 1.196 157 N CA -0.258 52.915 53.050 0.204 0.000 0.947 157 N CB 0.616 39.186 38.487 0.137 0.000 1.098 157 N HN 0.477 nan 8.380 nan 0.000 0.450 158 L N 1.165 122.511 121.223 0.204 0.000 2.720 158 L HA 0.043 4.381 4.340 -0.003 0.000 0.289 158 L C 0.864 177.984 176.870 0.416 0.000 1.232 158 L CA 0.703 55.652 54.840 0.182 0.000 0.915 158 L CB -0.464 41.620 42.059 0.042 0.000 1.184 158 L HN 0.745 nan 8.230 nan 0.000 0.491 159 G N 2.175 111.152 108.800 0.296 0.000 2.500 159 G HA2 0.139 4.097 3.960 -0.003 0.000 0.299 159 G HA3 0.139 4.097 3.960 -0.003 0.000 0.299 159 G C 0.525 175.401 174.900 -0.039 0.000 1.242 159 G CA 0.079 45.318 45.100 0.231 0.000 0.859 159 G HN 0.651 nan 8.290 nan 0.000 0.481 160 C N 0.843 119.996 119.300 -0.244 0.000 2.363 160 C HA -0.001 4.457 4.460 -0.003 0.000 0.274 160 C C 3.349 178.234 174.990 -0.176 0.000 1.183 160 C CA 2.125 61.004 59.018 -0.231 0.000 1.771 160 C CB -1.459 25.964 27.740 -0.528 0.000 2.059 160 C HN 0.923 nan 8.230 nan 0.000 0.455 161 A N -0.044 122.677 122.820 -0.165 0.000 2.209 161 A HA -0.071 4.247 4.320 -0.003 0.000 0.212 161 A C 1.652 179.143 177.584 -0.155 0.000 1.158 161 A CA 1.314 53.249 52.037 -0.170 0.000 0.742 161 A CB -0.418 18.518 19.000 -0.107 0.000 0.790 161 A HN 0.602 nan 8.150 nan 0.000 0.472 162 D N -0.883 119.444 120.400 -0.121 0.000 2.183 162 D HA -0.057 4.582 4.640 -0.003 0.000 0.203 162 D C 1.434 177.624 176.300 -0.182 0.000 0.969 162 D CA 1.280 55.201 54.000 -0.131 0.000 0.842 162 D CB 0.026 40.777 40.800 -0.081 0.000 0.957 162 D HN 0.480 nan 8.370 nan 0.000 0.484 163 C N -0.733 118.441 119.300 -0.210 0.000 3.364 163 C HA 0.190 4.649 4.460 -0.003 0.000 0.340 163 C C 0.550 175.253 174.990 -0.478 0.000 1.336 163 C CA -0.369 58.449 59.018 -0.333 0.000 1.778 163 C CB 0.173 27.694 27.740 -0.364 0.000 2.398 163 C HN 0.240 nan 8.230 nan 0.000 0.667 164 H N 1.393 120.313 119.070 -0.249 0.000 2.538 164 H HA 0.229 4.784 4.556 -0.003 0.000 0.353 164 H C -0.663 174.398 175.328 -0.445 0.000 1.109 164 H CA -0.189 55.643 56.048 -0.360 0.000 1.192 164 H CB 0.939 30.340 29.762 -0.602 0.000 1.555 164 H HN 0.028 nan 8.280 nan 0.000 0.518 165 N N 2.124 120.686 118.700 -0.231 0.000 2.819 165 N HA -0.070 4.669 4.740 -0.003 0.000 0.284 165 N C 1.139 176.396 175.510 -0.421 0.000 1.196 165 N CA 0.091 52.995 53.050 -0.243 0.000 1.114 165 N CB 0.190 38.610 38.487 -0.112 0.000 1.437 165 N HN 0.694 nan 8.380 nan 0.000 0.518 166 T N -0.744 113.432 114.554 -0.628 0.000 2.962 166 T HA -0.048 4.301 4.350 -0.003 0.000 0.270 166 T C 1.683 176.266 174.700 -0.195 0.000 1.088 166 T CA 0.869 62.429 62.100 -0.900 0.000 1.127 166 T CB -0.143 68.227 68.868 -0.830 0.000 0.883 166 T HN 0.281 nan 8.240 nan 0.000 0.493 167 A N 1.439 124.195 122.820 -0.107 0.000 2.015 167 A HA 0.198 4.516 4.320 -0.003 0.000 0.219 167 A C 1.708 179.312 177.584 0.034 0.000 1.163 167 A CA 0.850 52.887 52.037 -0.000 0.000 0.646 167 A CB -0.854 18.132 19.000 -0.023 0.000 0.806 167 A HN 0.601 nan 8.150 nan 0.000 0.448 168 S N 0.153 115.865 115.700 0.020 0.000 2.549 168 S HA 0.206 4.674 4.470 -0.003 0.000 0.286 168 S C -1.282 173.395 174.600 0.129 0.000 1.314 168 S CA -0.838 57.401 58.200 0.065 0.000 1.062 168 S CB 0.751 63.991 63.200 0.066 0.000 0.865 168 S HN 0.174 nan 8.310 nan 0.000 0.498 169 P HA -0.019 nan 4.420 nan 0.000 0.219 169 P C 1.060 178.422 177.300 0.103 0.000 1.150 169 P CA 0.712 63.868 63.100 0.093 0.000 0.814 169 P CB 0.094 31.826 31.700 0.055 0.000 0.787 170 E N -1.561 118.700 120.200 0.102 0.000 2.401 170 E HA -0.133 4.216 4.350 -0.003 0.000 0.199 170 E C 1.572 178.251 176.600 0.131 0.000 1.023 170 E CA 0.608 57.064 56.400 0.093 0.000 0.859 170 E CB -0.645 29.103 29.700 0.080 0.000 0.780 170 E HN 0.377 nan 8.360 nan 0.000 0.523 171 F N 0.963 120.923 119.950 0.017 0.000 2.270 171 F HA 0.006 4.531 4.527 -0.003 0.000 0.295 171 F C 2.220 178.077 175.800 0.096 0.000 1.087 171 F CA 1.000 58.998 58.000 -0.004 0.000 1.365 171 F CB 0.060 39.021 39.000 -0.064 0.000 1.056 171 F HN -0.019 nan 8.300 nan 0.000 0.506 172 A N 0.474 123.352 122.820 0.098 0.000 1.972 172 A HA -0.197 4.122 4.320 -0.003 0.000 0.219 172 A C 2.056 179.599 177.584 -0.068 0.000 1.169 172 A CA 1.607 53.654 52.037 0.016 0.000 0.635 172 A CB -0.634 18.397 19.000 0.052 0.000 0.810 172 A HN 0.456 nan 8.150 nan 0.000 0.446 173 K N -1.477 118.903 120.400 -0.033 0.000 2.486 173 K HA 0.165 4.483 4.320 -0.003 0.000 0.194 173 K C 1.017 177.589 176.600 -0.047 0.000 1.033 173 K CA 0.503 56.766 56.287 -0.040 0.000 1.004 173 K CB -0.095 32.398 32.500 -0.012 0.000 0.798 173 K HN 0.689 nan 8.250 nan 0.000 0.495 174 G N 1.869 110.625 108.800 -0.073 0.000 2.144 174 G HA2 -0.240 3.718 3.960 -0.003 0.000 0.218 174 G HA3 -0.240 3.718 3.960 -0.003 0.000 0.218 174 G C -0.394 174.468 174.900 -0.064 0.000 0.988 174 G CA -0.358 44.693 45.100 -0.083 0.000 0.659 174 G HN 0.210 nan 8.290 nan 0.000 0.522 175 K N 0.616 120.996 120.400 -0.034 0.000 2.172 175 K HA 0.449 4.767 4.320 -0.003 0.000 0.276 175 K C -1.285 175.377 176.600 0.104 0.000 1.013 175 K CA -1.785 54.524 56.287 0.036 0.000 0.913 175 K CB 1.883 34.414 32.500 0.052 0.000 1.055 175 K HN -0.045 nan 8.250 nan 0.000 0.461 176 P HA -0.180 nan 4.420 nan 0.000 0.216 176 P C -0.756 176.794 177.300 0.416 0.000 1.153 176 P CA 0.910 64.193 63.100 0.305 0.000 0.848 176 P CB 0.230 32.087 31.700 0.260 0.000 0.787 177 E N -1.151 119.194 120.200 0.241 0.000 2.228 177 E HA -0.191 4.158 4.350 -0.003 0.000 0.213 177 E C -0.175 176.518 176.600 0.156 0.000 1.282 177 E CA 0.413 56.921 56.400 0.179 0.000 0.707 177 E CB -2.154 27.652 29.700 0.176 0.000 1.150 177 E HN 0.412 nan 8.360 nan 0.000 0.362 178 L N -0.065 121.245 121.223 0.144 0.000 2.506 178 L HA 0.093 4.431 4.340 -0.003 0.000 0.281 178 L C 1.136 178.104 176.870 0.164 0.000 1.228 178 L CA 1.096 55.987 54.840 0.085 0.000 0.850 178 L CB 0.424 42.561 42.059 0.130 0.000 1.110 178 L HN 0.139 nan 8.230 nan 0.000 0.496 179 T N 2.933 117.461 114.554 -0.043 0.000 2.868 179 T HA 0.493 4.841 4.350 -0.003 0.000 0.306 179 T C -0.922 173.420 174.700 -0.597 0.000 1.224 179 T CA -0.665 61.274 62.100 -0.268 0.000 1.012 179 T CB 1.047 69.793 68.868 -0.204 0.000 1.221 179 T HN 0.333 nan 8.240 nan 0.000 0.499 180 L N 3.598 124.264 121.223 -0.928 0.000 2.255 180 L HA 0.355 4.694 4.340 -0.003 0.000 0.289 180 L C 1.443 178.032 176.870 -0.469 0.000 1.046 180 L CA -0.494 53.914 54.840 -0.719 0.000 0.816 180 L CB 1.504 43.065 42.059 -0.830 0.000 1.197 180 L HN 0.872 nan 8.230 nan 0.000 0.427 181 S N 1.695 117.169 115.700 -0.377 0.000 2.524 181 S HA 0.159 4.627 4.470 -0.003 0.000 0.216 181 S C 0.781 175.173 174.600 -0.347 0.000 0.987 181 S CA -0.304 57.709 58.200 -0.312 0.000 0.909 181 S CB 0.143 63.188 63.200 -0.258 0.000 0.781 181 S HN 0.456 nan 8.310 nan 0.000 0.521 182 R N 2.113 122.348 120.500 -0.441 0.000 2.215 182 R HA 0.396 4.734 4.340 -0.003 0.000 0.336 182 R C -2.417 173.456 176.300 -0.712 0.000 0.996 182 R CA -2.505 53.199 56.100 -0.660 0.000 0.847 182 R CB 0.567 30.363 30.300 -0.841 0.000 1.127 182 R HN 0.143 nan 8.270 nan 0.000 0.465 183 P HA -0.107 nan 4.420 nan 0.000 0.219 183 P C 0.886 177.970 177.300 -0.360 0.000 1.150 183 P CA 1.089 63.986 63.100 -0.338 0.000 0.814 183 P CB -0.055 31.554 31.700 -0.151 0.000 0.787 184 Y N -1.011 119.170 120.300 -0.198 0.000 2.352 184 Y HA 0.137 4.686 4.550 -0.002 0.000 0.292 184 Y C 2.246 177.738 175.900 -0.681 0.000 1.136 184 Y CA 0.570 58.462 58.100 -0.347 0.000 1.227 184 Y CB -1.890 36.407 38.460 -0.271 0.000 0.991 184 Y HN -0.143 nan 8.280 nan 0.000 0.545 185 A N 1.302 123.594 122.820 -0.880 0.000 1.929 185 A HA 0.100 4.418 4.320 -0.003 0.000 0.216 185 A C 2.474 179.804 177.584 -0.423 0.000 1.176 185 A CA 1.407 53.007 52.037 -0.727 0.000 0.628 185 A CB -1.205 17.520 19.000 -0.459 0.000 0.816 185 A HN 0.565 nan 8.150 nan 0.000 0.444 186 A N 0.091 122.691 122.820 -0.367 0.000 1.902 186 A HA -0.149 4.169 4.320 -0.003 0.000 0.217 186 A C 2.232 179.735 177.584 -0.135 0.000 1.181 186 A CA 1.438 53.347 52.037 -0.214 0.000 0.623 186 A CB -0.447 18.424 19.000 -0.214 0.000 0.818 186 A HN 0.532 nan 8.150 nan 0.000 0.443 187 R N -0.564 119.830 120.500 -0.177 0.000 2.115 187 R HA -0.041 4.297 4.340 -0.003 0.000 0.230 187 R C 2.426 178.674 176.300 -0.086 0.000 1.111 187 R CA 1.091 57.126 56.100 -0.107 0.000 0.976 187 R CB -0.399 29.836 30.300 -0.108 0.000 0.870 187 R HN 0.519 nan 8.270 nan 0.000 0.445 188 A N 1.058 123.751 122.820 -0.211 0.000 1.897 188 A HA -0.112 4.206 4.320 -0.003 0.000 0.215 188 A C 2.129 179.847 177.584 0.224 0.000 1.181 188 A CA 1.021 52.984 52.037 -0.123 0.000 0.620 188 A CB -0.216 18.407 19.000 -0.628 0.000 0.821 188 A HN 0.068 nan 8.150 nan 0.000 0.443 189 M N -0.260 119.440 119.600 0.168 0.000 2.108 189 M HA -0.163 4.315 4.480 -0.003 0.000 0.261 189 M C 2.044 178.469 176.300 0.208 0.000 1.066 189 M CA 1.929 57.388 55.300 0.264 0.000 1.107 189 M CB -1.404 31.316 32.600 0.201 0.000 1.356 189 M HN 0.741 nan 8.290 nan 0.000 0.406 190 E N 0.304 120.582 120.200 0.131 0.000 2.110 190 E HA -0.136 4.212 4.350 -0.003 0.000 0.193 190 E C 1.940 178.614 176.600 0.123 0.000 0.988 190 E CA 1.287 57.752 56.400 0.108 0.000 0.804 190 E CB 0.039 29.778 29.700 0.065 0.000 0.745 190 E HN 0.421 nan 8.360 nan 0.000 0.458 191 A N 1.708 124.615 122.820 0.144 0.000 2.019 191 A HA -0.116 4.202 4.320 -0.003 0.000 0.219 191 A C 2.121 179.818 177.584 0.189 0.000 1.164 191 A CA 1.325 53.459 52.037 0.162 0.000 0.644 191 A CB -0.737 18.371 19.000 0.180 0.000 0.805 191 A HN 0.561 nan 8.150 nan 0.000 0.449 192 I N -4.680 116.031 120.570 0.235 0.000 3.855 192 I HA 0.503 4.671 4.170 -0.003 0.000 0.327 192 I C 0.975 177.174 176.117 0.137 0.000 1.359 192 I CA 0.376 61.786 61.300 0.184 0.000 1.142 192 I CB -0.438 37.676 38.000 0.191 0.000 1.041 192 I HN 0.293 nan 8.210 nan 0.000 0.403 193 G N 2.281 111.157 108.800 0.126 0.000 2.176 193 G HA2 -0.311 3.647 3.960 -0.003 0.000 0.252 193 G HA3 -0.311 3.647 3.960 -0.003 0.000 0.252 193 G C 0.152 175.114 174.900 0.103 0.000 1.024 193 G CA 0.248 45.406 45.100 0.097 0.000 0.755 193 G HN 0.595 nan 8.290 nan 0.000 0.507 194 K N 0.495 120.976 120.400 0.135 0.000 3.206 194 K HA 0.319 4.637 4.320 -0.003 0.000 0.180 194 K C -2.642 174.044 176.600 0.144 0.000 1.088 194 K CA -1.704 54.667 56.287 0.140 0.000 0.872 194 K CB 1.587 34.200 32.500 0.190 0.000 0.976 194 K HN 0.134 nan 8.250 nan 0.000 0.564 195 P HA -0.092 nan 4.420 nan 0.000 0.261 195 P C 0.333 177.715 177.300 0.136 0.000 1.183 195 P CA 0.037 63.209 63.100 0.120 0.000 0.761 195 P CB 0.332 32.081 31.700 0.082 0.000 0.785 196 F N 4.742 124.703 119.950 0.019 0.000 2.120 196 F HA -0.265 4.261 4.527 -0.003 0.000 0.300 196 F C 2.013 177.815 175.800 0.003 0.000 1.095 196 F CA 1.962 59.968 58.000 0.009 0.000 1.249 196 F CB -0.119 38.868 39.000 -0.022 0.000 0.995 196 F HN 0.370 nan 8.300 nan 0.000 0.480 197 E N 0.584 120.865 120.200 0.135 0.000 2.347 197 E HA -0.183 4.165 4.350 -0.003 0.000 0.196 197 E C 1.387 177.956 176.600 -0.051 0.000 1.008 197 E CA 1.103 57.525 56.400 0.038 0.000 0.852 197 E CB -0.607 29.155 29.700 0.104 0.000 0.783 197 E HN 0.485 nan 8.360 nan 0.000 0.505 198 K N 0.496 120.872 120.400 -0.040 0.000 2.374 198 K HA 0.298 4.616 4.320 -0.003 0.000 0.196 198 K C 0.522 177.081 176.600 -0.069 0.000 1.023 198 K CA 0.246 56.511 56.287 -0.038 0.000 1.103 198 K CB 0.886 33.385 32.500 -0.001 0.000 0.848 198 K HN 0.096 nan 8.250 nan 0.000 0.528 199 A N 1.191 123.929 122.820 -0.136 0.000 2.293 199 A HA 0.565 4.883 4.320 -0.003 0.000 0.302 199 A C 0.549 178.034 177.584 -0.165 0.000 1.119 199 A CA -0.394 51.566 52.037 -0.128 0.000 0.823 199 A CB 0.542 19.453 19.000 -0.148 0.000 1.097 199 A HN 0.228 nan 8.150 nan 0.000 0.491 200 G N -0.406 108.335 108.800 -0.098 0.000 2.684 200 G HA2 0.267 4.225 3.960 -0.003 0.000 0.255 200 G HA3 0.267 4.225 3.960 -0.003 0.000 0.255 200 G C 0.939 175.709 174.900 -0.216 0.000 1.219 200 G CA 0.057 45.080 45.100 -0.129 0.000 0.901 200 G HN 0.956 nan 8.290 nan 0.000 0.548 201 R N -0.567 119.719 120.500 -0.357 0.000 2.103 201 R HA -0.127 4.211 4.340 -0.003 0.000 0.242 201 R C 2.042 178.124 176.300 -0.364 0.000 1.142 201 R CA 1.769 57.592 56.100 -0.461 0.000 0.960 201 R CB -0.310 29.555 30.300 -0.725 0.000 0.858 201 R HN 0.523 nan 8.270 nan 0.000 0.439 202 F N 0.870 120.819 119.950 -0.001 0.000 2.293 202 F HA -0.009 4.516 4.527 -0.003 0.000 0.297 202 F C 2.079 177.916 175.800 0.061 0.000 1.089 202 F CA 0.603 58.621 58.000 0.030 0.000 1.377 202 F CB -0.395 38.630 39.000 0.042 0.000 1.051 202 F HN 0.000 nan 8.300 nan 0.000 0.511 203 D N 0.162 120.679 120.400 0.194 0.000 2.117 203 D HA -0.158 4.481 4.640 -0.003 0.000 0.197 203 D C 2.155 178.534 176.300 0.132 0.000 0.987 203 D CA 1.135 55.246 54.000 0.186 0.000 0.829 203 D CB -0.468 40.403 40.800 0.119 0.000 0.961 203 D HN 0.361 nan 8.370 nan 0.000 0.460 204 Q N 0.276 120.063 119.800 -0.021 0.000 2.170 204 Q HA -0.160 4.178 4.340 -0.003 0.000 0.203 204 Q C 2.228 178.286 176.000 0.096 0.000 0.976 204 Q CA 0.915 56.680 55.803 -0.064 0.000 0.858 204 Q CB -0.085 28.437 28.738 -0.359 0.000 0.907 204 Q HN 0.454 nan 8.270 nan 0.000 0.433 205 Q N -0.110 119.734 119.800 0.073 0.000 2.077 205 Q HA -0.155 4.183 4.340 -0.003 0.000 0.206 205 Q C 2.112 178.135 176.000 0.038 0.000 0.989 205 Q CA 1.736 57.579 55.803 0.068 0.000 0.853 205 Q CB -0.015 28.783 28.738 0.099 0.000 0.907 205 Q HN 0.249 nan 8.270 nan 0.000 0.418 206 S N 0.230 115.951 115.700 0.034 0.000 2.436 206 S HA 0.006 4.474 4.470 -0.003 0.000 0.228 206 S C 1.831 176.518 174.600 0.145 0.000 1.014 206 S CA 0.600 58.760 58.200 -0.067 0.000 0.950 206 S CB -0.021 62.936 63.200 -0.406 0.000 0.784 206 S HN 0.279 nan 8.310 nan 0.000 0.504 207 M N 1.490 121.224 119.600 0.224 0.000 2.159 207 M HA -0.100 4.378 4.480 -0.003 0.000 0.263 207 M C 2.328 178.694 176.300 0.109 0.000 1.063 207 M CA 1.247 56.661 55.300 0.191 0.000 1.110 207 M CB -0.699 32.105 32.600 0.340 0.000 1.374 207 M HN 0.389 nan 8.290 nan 0.000 0.411 208 V N -2.538 117.443 119.914 0.113 0.000 2.392 208 V HA -0.245 3.873 4.120 -0.003 0.000 0.249 208 V C 2.033 178.134 176.094 0.011 0.000 1.059 208 V CA 1.837 64.141 62.300 0.006 0.000 1.051 208 V CB -1.695 30.107 31.823 -0.036 0.000 0.658 208 V HN 0.565 nan 8.190 nan 0.000 0.455 209 C N 1.719 121.043 119.300 0.040 0.000 2.450 209 C HA 0.211 4.670 4.460 -0.003 0.000 0.279 209 C C 2.804 177.891 174.990 0.163 0.000 1.335 209 C CA 0.486 59.556 59.018 0.087 0.000 1.749 209 C CB -1.872 25.860 27.740 -0.013 0.000 1.963 209 C HN 0.691 nan 8.230 nan 0.000 0.501 210 G N -0.184 108.690 108.800 0.123 0.000 2.882 210 G HA2 -0.060 3.898 3.960 -0.003 0.000 0.206 210 G HA3 -0.060 3.898 3.960 -0.003 0.000 0.206 210 G C 1.485 176.487 174.900 0.170 0.000 1.155 210 G CA 0.031 45.190 45.100 0.099 0.000 0.800 210 G HN 0.693 nan 8.290 nan 0.000 0.524 211 Q N -1.063 118.815 119.800 0.129 0.000 2.245 211 Q HA 0.019 4.357 4.340 -0.003 0.000 0.201 211 Q C 1.879 178.040 176.000 0.269 0.000 0.955 211 Q CA 0.959 56.853 55.803 0.152 0.000 0.870 211 Q CB 0.176 28.897 28.738 -0.028 0.000 0.945 211 Q HN 0.583 nan 8.270 nan 0.000 0.461 212 C N -1.909 117.479 119.300 0.146 0.000 3.054 212 C HA 0.141 4.599 4.460 -0.003 0.000 0.527 212 C C 0.982 175.917 174.990 -0.093 0.000 1.347 212 C CA -0.449 58.583 59.018 0.023 0.000 2.453 212 C CB -0.082 27.600 27.740 -0.096 0.000 3.406 212 C HN 0.406 nan 8.230 nan 0.000 0.562 213 H N 2.239 121.345 119.070 0.060 0.000 2.966 213 H HA 0.388 4.942 4.556 -0.003 0.000 0.217 213 H C -0.045 175.435 175.328 0.252 0.000 1.906 213 H CA 0.792 56.894 56.048 0.089 0.000 1.351 213 H CB -0.281 29.521 29.762 0.068 0.000 1.722 213 H HN 0.446 nan 8.280 nan 0.000 0.562 214 V N -1.014 119.099 119.914 0.331 0.000 3.159 214 V HA 0.418 4.537 4.120 -0.003 0.000 0.308 214 V C -0.236 176.009 176.094 0.252 0.000 1.190 214 V CA -1.387 61.064 62.300 0.252 0.000 1.037 214 V CB 2.768 34.433 31.823 -0.264 0.000 1.060 214 V HN 0.237 nan 8.190 nan 0.000 0.437 215 E N 1.882 122.215 120.200 0.222 0.000 2.343 215 E HA 0.644 4.992 4.350 -0.003 0.000 0.269 215 E C -0.928 175.751 176.600 0.131 0.000 1.047 215 E CA 0.000 56.491 56.400 0.151 0.000 0.874 215 E CB 1.175 31.021 29.700 0.244 0.000 1.033 215 E HN 1.113 nan 8.360 nan 0.000 0.409 216 Y N 1.178 121.505 120.300 0.044 0.000 2.670 216 Y HA 0.650 5.199 4.550 -0.003 0.000 0.334 216 Y C -1.664 174.357 175.900 0.200 0.000 1.185 216 Y CA -1.471 56.680 58.100 0.084 0.000 1.053 216 Y CB 0.755 39.227 38.460 0.019 0.000 1.298 216 Y HN 0.602 nan 8.280 nan 0.000 0.459 217 Y N -0.723 119.635 120.300 0.097 0.000 2.644 217 Y HA 0.822 5.370 4.550 -0.003 0.000 0.338 217 Y C -2.268 173.723 175.900 0.152 0.000 1.119 217 Y CA -2.791 55.252 58.100 -0.096 0.000 1.060 217 Y CB 1.133 39.441 38.460 -0.254 0.000 1.294 217 Y HN 0.484 nan 8.280 nan 0.000 0.472 218 F N 1.914 121.897 119.950 0.055 0.000 2.405 218 F HA 0.384 4.909 4.527 -0.003 0.000 0.355 218 F C -0.158 175.544 175.800 -0.163 0.000 1.121 218 F CA -1.136 56.806 58.000 -0.097 0.000 1.112 218 F CB 1.012 40.059 39.000 0.079 0.000 1.126 218 F HN 0.551 nan 8.300 nan 0.000 0.481 219 D N 1.545 121.833 120.400 -0.186 0.000 2.168 219 D HA 0.562 5.200 4.640 -0.003 0.000 0.246 219 D C 0.252 176.534 176.300 -0.030 0.000 1.050 219 D CA 0.511 54.431 54.000 -0.133 0.000 0.857 219 D CB 1.557 42.164 40.800 -0.322 0.000 1.169 219 D HN 0.863 nan 8.370 nan 0.000 0.453 220 G N 3.339 112.189 108.800 0.082 0.000 2.781 220 G HA2 -0.220 3.738 3.960 -0.003 0.000 0.683 220 G HA3 -0.220 3.738 3.960 -0.003 0.000 0.683 220 G C 0.780 175.717 174.900 0.062 0.000 1.390 220 G CA 0.035 45.169 45.100 0.058 0.000 0.850 220 G HN 0.672 nan 8.290 nan 0.000 0.557 221 K N 0.053 120.486 120.400 0.055 0.000 2.360 221 K HA -0.078 4.241 4.320 -0.003 0.000 0.201 221 K C 1.598 178.205 176.600 0.011 0.000 1.046 221 K CA 1.775 58.091 56.287 0.048 0.000 0.945 221 K CB -0.040 32.488 32.500 0.047 0.000 0.750 221 K HN 0.312 nan 8.250 nan 0.000 0.464 222 N N 0.972 119.665 118.700 -0.012 0.000 2.412 222 N HA 0.019 4.757 4.740 -0.003 0.000 0.184 222 N C -0.755 174.670 175.510 -0.142 0.000 1.101 222 N CA 0.215 53.234 53.050 -0.051 0.000 0.881 222 N CB 0.142 38.633 38.487 0.006 0.000 0.969 222 N HN 0.177 nan 8.380 nan 0.000 0.459 223 K N -1.000 119.309 120.400 -0.151 0.000 3.239 223 K HA -0.179 4.139 4.320 -0.003 0.000 0.270 223 K C -0.802 175.415 176.600 -0.638 0.000 1.049 223 K CA 0.333 56.462 56.287 -0.263 0.000 0.769 223 K CB -1.928 30.397 32.500 -0.291 0.000 1.305 223 K HN 0.242 nan 8.250 nan 0.000 0.469 224 A N 0.502 122.893 122.820 -0.715 0.000 2.371 224 A HA 0.453 4.771 4.320 -0.003 0.000 0.257 224 A C 0.695 177.715 177.584 -0.939 0.000 1.089 224 A CA -0.511 50.670 52.037 -1.427 0.000 0.794 224 A CB 0.702 19.138 19.000 -0.940 0.000 1.029 224 A HN 0.179 nan 8.150 nan 0.000 0.488 225 V N 1.983 121.263 119.914 -1.056 0.000 2.637 225 V HA 0.294 4.413 4.120 -0.003 0.000 0.296 225 V C 0.439 176.279 176.094 -0.424 0.000 1.046 225 V CA 0.458 62.463 62.300 -0.491 0.000 1.066 225 V CB 0.711 32.086 31.823 -0.746 0.000 0.968 225 V HN 0.944 nan 8.190 nan 0.000 0.483 226 K N 4.844 125.087 120.400 -0.263 0.000 2.501 226 K HA 0.491 4.810 4.320 -0.003 0.000 0.252 226 K C -1.303 175.367 176.600 0.116 0.000 0.934 226 K CA -0.574 55.571 56.287 -0.237 0.000 0.797 226 K CB 1.508 33.717 32.500 -0.485 0.000 1.270 226 K HN 0.472 nan 8.250 nan 0.000 0.431 227 F N 4.810 124.587 119.950 -0.289 0.000 2.424 227 F HA 0.272 4.797 4.527 -0.003 0.000 0.356 227 F C -1.354 174.210 175.800 -0.394 0.000 1.110 227 F CA -2.431 55.276 58.000 -0.489 0.000 1.161 227 F CB 1.320 39.571 39.000 -1.249 0.000 1.115 227 F HN 0.356 nan 8.300 nan 0.000 0.507 228 P HA -0.058 nan 4.420 nan 0.000 0.238 228 P C -0.055 177.051 177.300 -0.324 0.000 1.714 228 P CA 0.212 62.999 63.100 -0.522 0.000 0.908 228 P CB -0.353 30.944 31.700 -0.673 0.000 1.893 229 W N 0.031 121.182 121.300 -0.249 0.000 3.278 229 W HA 0.115 4.773 4.660 -0.003 0.000 0.308 229 W C 0.961 177.428 176.519 -0.087 0.000 1.253 229 W CA -0.403 56.889 57.345 -0.088 0.000 1.759 229 W CB -0.659 28.855 29.460 0.090 0.000 1.093 229 W HN 0.105 nan 8.180 nan 0.000 0.648 230 D N 0.353 120.771 120.400 0.029 0.000 2.149 230 D HA -0.161 4.477 4.640 -0.003 0.000 0.198 230 D C 0.885 177.268 176.300 0.138 0.000 0.990 230 D CA 1.631 55.707 54.000 0.126 0.000 0.839 230 D CB -0.138 40.797 40.800 0.225 0.000 0.948 230 D HN 0.087 nan 8.370 nan 0.000 0.460 231 D N -0.763 119.710 120.400 0.122 0.000 2.363 231 D HA 0.394 5.032 4.640 -0.003 0.000 0.214 231 D C 0.955 177.300 176.300 0.076 0.000 1.093 231 D CA 0.373 54.439 54.000 0.110 0.000 0.837 231 D CB 0.817 41.697 40.800 0.132 0.000 0.948 231 D HN 0.209 nan 8.370 nan 0.000 0.507 232 G N 0.347 109.190 108.800 0.072 0.000 2.423 232 G HA2 -0.149 3.809 3.960 -0.003 0.000 0.684 232 G HA3 -0.149 3.809 3.960 -0.003 0.000 0.684 232 G C 0.058 174.950 174.900 -0.013 0.000 1.309 232 G CA -0.543 44.572 45.100 0.026 0.000 0.950 232 G HN 0.035 nan 8.290 nan 0.000 0.587 233 M N 0.147 119.686 119.600 -0.102 0.000 2.333 233 M HA 0.176 4.654 4.480 -0.003 0.000 0.257 233 M C 0.771 177.037 176.300 -0.057 0.000 1.078 233 M CA 0.008 55.197 55.300 -0.185 0.000 1.005 233 M CB 0.169 32.521 32.600 -0.414 0.000 1.444 233 M HN 0.242 nan 8.290 nan 0.000 0.496 234 K N 0.986 121.381 120.400 -0.008 0.000 2.237 234 K HA 0.098 4.416 4.320 -0.003 0.000 0.270 234 K C 1.113 177.774 176.600 0.102 0.000 1.015 234 K CA -0.074 56.227 56.287 0.024 0.000 0.949 234 K CB 1.973 34.483 32.500 0.017 0.000 0.976 234 K HN -0.126 nan 8.250 nan 0.000 0.472 235 V N 2.546 122.519 119.914 0.099 0.000 2.317 235 V HA -0.330 3.788 4.120 -0.003 0.000 0.251 235 V C 1.564 177.838 176.094 0.300 0.000 1.065 235 V CA 2.192 64.605 62.300 0.188 0.000 1.049 235 V CB -0.181 31.663 31.823 0.035 0.000 0.651 235 V HN 0.762 nan 8.190 nan 0.000 0.450 236 E N 0.448 120.748 120.200 0.167 0.000 2.153 236 E HA -0.154 4.194 4.350 -0.003 0.000 0.194 236 E C 2.014 178.691 176.600 0.129 0.000 0.988 236 E CA 1.484 57.964 56.400 0.134 0.000 0.811 236 E CB -0.371 29.370 29.700 0.068 0.000 0.746 236 E HN 0.657 nan 8.360 nan 0.000 0.466 237 N N 0.021 118.793 118.700 0.121 0.000 2.142 237 N HA -0.097 4.642 4.740 -0.003 0.000 0.186 237 N C 1.694 177.277 175.510 0.123 0.000 1.023 237 N CA 1.205 54.315 53.050 0.101 0.000 0.852 237 N CB -0.156 38.376 38.487 0.074 0.000 0.998 237 N HN 0.262 nan 8.380 nan 0.000 0.424 238 M N 0.531 120.237 119.600 0.177 0.000 2.254 238 M HA -0.035 4.443 4.480 -0.003 0.000 0.265 238 M C 2.084 178.421 176.300 0.061 0.000 1.066 238 M CA 0.969 56.335 55.300 0.110 0.000 1.123 238 M CB -0.189 32.623 32.600 0.355 0.000 1.388 238 M HN 0.153 nan 8.290 nan 0.000 0.425 239 E N 0.937 121.236 120.200 0.165 0.000 2.077 239 E HA -0.263 4.085 4.350 -0.003 0.000 0.193 239 E C 2.137 178.744 176.600 0.012 0.000 0.989 239 E CA 1.315 57.710 56.400 -0.009 0.000 0.800 239 E CB -0.048 29.721 29.700 0.113 0.000 0.746 239 E HN 0.527 nan 8.360 nan 0.000 0.452 240 Q N -0.187 119.637 119.800 0.041 0.000 2.079 240 Q HA -0.235 4.104 4.340 -0.003 0.000 0.200 240 Q C 2.110 178.126 176.000 0.027 0.000 0.974 240 Q CA 1.548 57.366 55.803 0.025 0.000 0.840 240 Q CB -0.421 28.337 28.738 0.033 0.000 0.898 240 Q HN 0.486 nan 8.270 nan 0.000 0.430 241 Y N 0.336 120.574 120.300 -0.104 0.000 2.128 241 Y HA -0.310 4.238 4.550 -0.003 0.000 0.284 241 Y C 1.746 177.529 175.900 -0.195 0.000 1.154 241 Y CA 2.105 60.103 58.100 -0.169 0.000 1.149 241 Y CB -0.516 37.789 38.460 -0.258 0.000 0.976 241 Y HN 0.137 nan 8.280 nan 0.000 0.505 242 Y N 0.809 121.087 120.300 -0.036 0.000 2.224 242 Y HA -0.207 4.341 4.550 -0.002 0.000 0.289 242 Y C 2.274 178.066 175.900 -0.180 0.000 1.146 242 Y CA 1.618 59.600 58.100 -0.197 0.000 1.182 242 Y CB -0.727 37.563 38.460 -0.283 0.000 0.983 242 Y HN 0.238 nan 8.280 nan 0.000 0.524 243 D N -0.410 120.005 120.400 0.025 0.000 2.183 243 D HA -0.119 4.519 4.640 -0.003 0.000 0.203 243 D C 2.072 178.348 176.300 -0.041 0.000 0.969 243 D CA 0.983 54.987 54.000 0.007 0.000 0.842 243 D CB -0.119 40.711 40.800 0.050 0.000 0.957 243 D HN 0.164 nan 8.370 nan 0.000 0.484 244 K N 0.841 121.187 120.400 -0.091 0.000 2.147 244 K HA -0.034 4.284 4.320 -0.003 0.000 0.205 244 K C 1.748 178.272 176.600 -0.127 0.000 1.049 244 K CA 0.728 56.948 56.287 -0.111 0.000 0.936 244 K CB -0.046 32.364 32.500 -0.150 0.000 0.722 244 K HN 0.293 nan 8.250 nan 0.000 0.446 245 I N -3.527 116.940 120.570 -0.171 0.000 3.891 245 I HA 0.403 4.571 4.170 -0.003 0.000 0.331 245 I C 0.208 176.311 176.117 -0.024 0.000 1.406 245 I CA 0.031 61.265 61.300 -0.110 0.000 1.139 245 I CB 0.056 37.954 38.000 -0.170 0.000 1.056 245 I HN 0.015 nan 8.210 nan 0.000 0.399 246 A N 1.298 124.100 122.820 -0.030 0.000 2.704 246 A HA -0.297 4.021 4.320 -0.003 0.000 0.299 246 A C 0.216 177.789 177.584 -0.018 0.000 1.507 246 A CA 0.813 52.831 52.037 -0.031 0.000 0.776 246 A CB -2.705 16.269 19.000 -0.043 0.000 1.027 246 A HN 0.710 nan 8.150 nan 0.000 0.475 247 F N 0.654 120.527 119.950 -0.127 0.000 2.399 247 F HA 0.571 5.097 4.527 -0.001 0.000 0.342 247 F C 0.613 176.276 175.800 -0.228 0.000 1.106 247 F CA 0.576 58.488 58.000 -0.147 0.000 1.196 247 F CB 1.124 40.031 39.000 -0.156 0.000 1.163 247 F HN 0.176 nan 8.300 nan 0.000 0.547 248 S N 4.950 119.923 115.700 -1.210 0.000 2.547 248 S HA 0.207 4.675 4.470 -0.003 0.000 0.281 248 S C 0.091 174.004 174.600 -1.145 0.000 1.118 248 S CA -0.754 56.876 58.200 -0.950 0.000 0.947 248 S CB 1.641 64.498 63.200 -0.572 0.000 1.053 248 S HN 0.711 nan 8.310 nan 0.000 0.482 249 D N 1.077 121.122 120.400 -0.591 0.000 2.137 249 D HA 0.091 4.729 4.640 -0.003 0.000 0.202 249 D C 0.350 176.638 176.300 -0.018 0.000 0.970 249 D CA 1.153 55.041 54.000 -0.186 0.000 0.837 249 D CB 0.349 41.154 40.800 0.009 0.000 0.981 249 D HN 0.689 nan 8.370 nan 0.000 0.475 250 W N -0.750 120.289 121.300 -0.436 0.000 2.926 250 W HA 0.356 5.015 4.660 -0.002 0.000 0.361 250 W C -1.873 174.503 176.519 -0.239 0.000 1.195 250 W CA -0.758 56.413 57.345 -0.291 0.000 1.177 250 W CB 0.519 29.803 29.460 -0.293 0.000 1.453 250 W HN -0.484 nan 8.180 nan 0.000 0.571 251 T N 2.735 117.085 114.554 -0.339 0.000 2.758 251 T HA 0.200 4.548 4.350 -0.003 0.000 0.285 251 T C -0.522 173.965 174.700 -0.356 0.000 0.981 251 T CA -0.441 61.394 62.100 -0.442 0.000 0.965 251 T CB 0.581 69.342 68.868 -0.178 0.000 0.927 251 T HN 0.492 nan 8.240 nan 0.000 0.448 252 N N 2.182 120.573 118.700 -0.513 0.000 2.414 252 N HA -0.027 4.711 4.740 -0.003 0.000 0.268 252 N C 1.546 177.021 175.510 -0.058 0.000 1.286 252 N CA -0.035 52.928 53.050 -0.144 0.000 0.896 252 N CB 0.560 38.898 38.487 -0.249 0.000 1.093 252 N HN 0.554 nan 8.380 nan 0.000 0.480 253 S N 3.323 119.049 115.700 0.043 0.000 2.440 253 S HA -0.166 4.302 4.470 -0.003 0.000 0.238 253 S C 1.524 176.097 174.600 -0.045 0.000 1.010 253 S CA 0.756 58.965 58.200 0.014 0.000 0.972 253 S CB -0.250 62.979 63.200 0.048 0.000 0.774 253 S HN 0.559 nan 8.310 nan 0.000 0.501 254 L N 1.588 122.743 121.223 -0.112 0.000 2.071 254 L HA 0.040 4.379 4.340 -0.003 0.000 0.201 254 L C 2.811 179.629 176.870 -0.086 0.000 1.076 254 L CA 1.328 56.075 54.840 -0.155 0.000 0.755 254 L CB -0.575 41.270 42.059 -0.356 0.000 0.915 254 L HN 0.469 nan 8.230 nan 0.000 0.445 255 S N -2.105 113.574 115.700 -0.035 0.000 2.548 255 S HA 0.046 4.515 4.470 -0.003 0.000 0.215 255 S C 0.641 175.214 174.600 -0.044 0.000 0.976 255 S CA -0.306 57.896 58.200 0.003 0.000 0.908 255 S CB 0.172 63.433 63.200 0.102 0.000 0.781 255 S HN 0.235 nan 8.310 nan 0.000 0.519 256 K N 1.146 121.504 120.400 -0.070 0.000 3.069 256 K HA -0.114 4.205 4.320 -0.003 0.000 0.267 256 K C -0.595 175.921 176.600 -0.140 0.000 1.082 256 K CA 0.894 57.122 56.287 -0.099 0.000 0.782 256 K CB -3.145 29.310 32.500 -0.074 0.000 1.230 256 K HN 0.561 nan 8.250 nan 0.000 0.488 257 T N 2.662 117.119 114.554 -0.161 0.000 2.869 257 T HA 0.307 4.655 4.350 -0.003 0.000 0.295 257 T C -2.380 172.116 174.700 -0.339 0.000 0.987 257 T CA -1.216 60.755 62.100 -0.214 0.000 1.109 257 T CB 1.246 70.010 68.868 -0.174 0.000 0.932 257 T HN -0.066 nan 8.240 nan 0.000 0.518 258 P HA 0.227 nan 4.420 nan 0.000 0.279 258 P C -0.417 176.588 177.300 -0.491 0.000 1.318 258 P CA -0.269 62.588 63.100 -0.405 0.000 0.819 258 P CB 0.307 31.822 31.700 -0.308 0.000 0.927 259 M N 3.359 122.511 119.600 -0.747 0.000 2.409 259 M HA 0.402 4.880 4.480 -0.003 0.000 0.329 259 M C 0.044 175.997 176.300 -0.579 0.000 1.180 259 M CA -0.662 54.145 55.300 -0.823 0.000 1.053 259 M CB 0.817 32.362 32.600 -1.758 0.000 1.586 259 M HN 0.166 nan 8.290 nan 0.000 0.461 260 L N 1.709 122.759 121.223 -0.287 0.000 2.317 260 L HA 0.491 4.829 4.340 -0.003 0.000 0.281 260 L C -0.134 176.866 176.870 0.217 0.000 1.024 260 L CA -0.777 53.971 54.840 -0.153 0.000 0.810 260 L CB 1.521 43.365 42.059 -0.357 0.000 1.240 260 L HN 0.573 nan 8.230 nan 0.000 0.427 261 K N 2.411 122.911 120.400 0.168 0.000 2.185 261 K HA 0.692 5.010 4.320 -0.003 0.000 0.269 261 K C -0.677 175.981 176.600 0.096 0.000 0.987 261 K CA -0.204 56.146 56.287 0.105 0.000 0.865 261 K CB 1.661 34.036 32.500 -0.208 0.000 1.090 261 K HN 0.613 nan 8.250 nan 0.000 0.450 262 A N 3.823 126.651 122.820 0.013 0.000 2.304 262 A HA 0.545 4.863 4.320 -0.003 0.000 0.301 262 A C -1.061 176.312 177.584 -0.352 0.000 1.132 262 A CA -0.484 51.470 52.037 -0.138 0.000 0.819 262 A CB 0.744 19.509 19.000 -0.392 0.000 1.094 262 A HN 0.712 nan 8.150 nan 0.000 0.492 263 Q N 0.645 120.220 119.800 -0.375 0.000 2.304 263 Q HA 0.433 4.771 4.340 -0.003 0.000 0.270 263 Q C -1.023 174.644 176.000 -0.555 0.000 1.035 263 Q CA -0.491 54.955 55.803 -0.595 0.000 0.781 263 Q CB 1.331 29.616 28.738 -0.755 0.000 1.261 263 Q HN 0.953 nan 8.270 nan 0.000 0.444 264 H N -0.102 119.007 119.070 0.065 0.000 1.828 264 H HA -0.151 4.403 4.556 -0.003 0.000 0.319 264 H C -2.255 173.176 175.328 0.172 0.000 0.826 264 H CA -0.028 56.101 56.048 0.135 0.000 1.059 264 H CB -1.120 28.774 29.762 0.220 0.000 1.545 264 H HN 0.339 nan 8.280 nan 0.000 0.285 265 P HA 0.106 nan 4.420 nan 0.000 0.219 265 P C 0.046 177.508 177.300 0.270 0.000 1.832 265 P CA -0.293 62.957 63.100 0.250 0.000 1.014 265 P CB 0.693 32.474 31.700 0.134 0.000 1.939 266 E N -0.225 120.173 120.200 0.331 0.000 2.107 266 E HA -0.153 4.195 4.350 -0.003 0.000 0.191 266 E C 1.487 178.231 176.600 0.241 0.000 0.982 266 E CA 1.170 57.722 56.400 0.254 0.000 0.809 266 E CB -0.604 29.201 29.700 0.175 0.000 0.756 266 E HN 0.336 nan 8.360 nan 0.000 0.459 267 Y N 1.539 121.974 120.300 0.225 0.000 2.163 267 Y HA -0.205 4.343 4.550 -0.003 0.000 0.288 267 Y C 1.765 177.804 175.900 0.231 0.000 1.136 267 Y CA 1.816 60.074 58.100 0.264 0.000 1.147 267 Y CB 0.083 38.739 38.460 0.327 0.000 0.987 267 Y HN -0.032 nan 8.280 nan 0.000 0.509 268 E N -0.785 119.549 120.200 0.223 0.000 2.085 268 E HA -0.195 4.153 4.350 -0.003 0.000 0.194 268 E C 2.201 178.785 176.600 -0.027 0.000 0.994 268 E CA 2.330 58.724 56.400 -0.010 0.000 0.801 268 E CB -0.454 29.250 29.700 0.007 0.000 0.743 268 E HN 0.655 nan 8.360 nan 0.000 0.453 269 T N -2.560 112.032 114.554 0.063 0.000 2.976 269 T HA -0.099 4.249 4.350 -0.003 0.000 0.257 269 T C 1.686 176.415 174.700 0.050 0.000 1.051 269 T CA 0.413 62.543 62.100 0.049 0.000 1.141 269 T CB -0.628 68.301 68.868 0.101 0.000 0.881 269 T HN 0.414 nan 8.240 nan 0.000 0.461 270 W N 2.760 123.984 121.300 -0.126 0.000 2.335 270 W HA -0.150 4.508 4.660 -0.003 0.000 0.311 270 W C 1.965 178.366 176.519 -0.196 0.000 1.213 270 W CA 2.003 59.234 57.345 -0.189 0.000 1.274 270 W CB -0.832 28.425 29.460 -0.340 0.000 1.148 270 W HN 0.164 nan 8.180 nan 0.000 0.498 271 T N 1.041 115.313 114.554 -0.471 0.000 2.699 271 T HA -0.271 4.077 4.350 -0.003 0.000 0.268 271 T C 1.882 176.290 174.700 -0.486 0.000 1.036 271 T CA 2.353 64.026 62.100 -0.711 0.000 1.147 271 T CB -0.892 67.707 68.868 -0.448 0.000 0.862 271 T HN 0.323 nan 8.240 nan 0.000 0.446 272 A N 0.979 123.626 122.820 -0.289 0.000 2.067 272 A HA 0.415 4.733 4.320 -0.003 0.000 0.217 272 A C 1.496 178.969 177.584 -0.186 0.000 1.156 272 A CA 0.779 52.698 52.037 -0.197 0.000 0.683 272 A CB -0.667 18.264 19.000 -0.115 0.000 0.808 272 A HN 0.504 nan 8.150 nan 0.000 0.455 273 G N -1.269 107.408 108.800 -0.206 0.000 2.537 273 G HA2 0.403 4.361 3.960 -0.003 0.000 0.273 273 G HA3 0.403 4.361 3.960 -0.003 0.000 0.273 273 G C 0.848 175.638 174.900 -0.184 0.000 1.189 273 G CA -0.447 44.572 45.100 -0.134 0.000 0.881 273 G HN -0.036 nan 8.290 nan 0.000 0.535 274 I N 0.320 120.812 120.570 -0.130 0.000 2.151 274 I HA -0.174 3.994 4.170 -0.003 0.000 0.243 274 I C 2.395 178.379 176.117 -0.221 0.000 1.080 274 I CA 1.584 62.775 61.300 -0.181 0.000 1.339 274 I CB -1.126 36.764 38.000 -0.184 0.000 1.039 274 I HN 0.642 nan 8.210 nan 0.000 0.409 275 H N -0.390 118.617 119.070 -0.105 0.000 2.290 275 H HA -0.115 4.440 4.556 -0.003 0.000 0.298 275 H C 2.211 177.393 175.328 -0.243 0.000 1.087 275 H CA 1.783 57.782 56.048 -0.082 0.000 1.291 275 H CB -0.772 29.021 29.762 0.050 0.000 1.369 275 H HN 0.411 nan 8.280 nan 0.000 0.492 276 G N 0.660 109.167 108.800 -0.489 0.000 2.469 276 G HA2 -0.306 3.652 3.960 -0.003 0.000 0.219 276 G HA3 -0.306 3.652 3.960 -0.003 0.000 0.219 276 G C 1.441 175.937 174.900 -0.673 0.000 1.150 276 G CA 1.003 45.372 45.100 -1.218 0.000 0.763 276 G HN 0.343 nan 8.290 nan 0.000 0.561 277 K N 0.179 120.326 120.400 -0.421 0.000 2.362 277 K HA 0.019 4.337 4.320 -0.003 0.000 0.200 277 K C 1.292 177.782 176.600 -0.184 0.000 1.046 277 K CA 0.594 56.718 56.287 -0.272 0.000 0.952 277 K CB 0.051 32.426 32.500 -0.207 0.000 0.753 277 K HN 0.208 nan 8.250 nan 0.000 0.466 278 N N 1.014 119.620 118.700 -0.158 0.000 2.238 278 N HA 0.004 4.742 4.740 -0.003 0.000 0.222 278 N C -0.657 174.821 175.510 -0.053 0.000 1.133 278 N CA 0.044 53.036 53.050 -0.096 0.000 0.854 278 N CB 0.302 38.735 38.487 -0.089 0.000 1.041 278 N HN 0.214 nan 8.380 nan 0.000 0.510 279 N N 0.683 119.354 118.700 -0.049 0.000 2.716 279 N HA -0.175 4.563 4.740 -0.003 0.000 0.250 279 N C -0.906 174.673 175.510 0.115 0.000 1.033 279 N CA -0.118 52.971 53.050 0.065 0.000 0.727 279 N CB -0.521 38.005 38.487 0.066 0.000 0.950 279 N HN -0.070 nan 8.380 nan 0.000 0.541 280 V N 1.767 121.781 119.914 0.166 0.000 2.405 280 V HA 0.107 4.226 4.120 -0.003 0.000 0.264 280 V C 1.196 177.523 176.094 0.388 0.000 1.048 280 V CA 0.037 62.462 62.300 0.208 0.000 0.966 280 V CB 0.920 32.889 31.823 0.244 0.000 1.015 280 V HN 0.313 nan 8.190 nan 0.000 0.477 281 T N 1.680 116.359 114.554 0.208 0.000 2.882 281 T HA 0.112 4.460 4.350 -0.003 0.000 0.287 281 T C 1.382 176.022 174.700 -0.100 0.000 1.014 281 T CA -0.404 61.757 62.100 0.101 0.000 1.049 281 T CB 1.059 69.978 68.868 0.086 0.000 1.001 281 T HN 0.649 nan 8.240 nan 0.000 0.525 282 C N 1.248 120.316 119.300 -0.387 0.000 2.403 282 C HA -0.050 4.408 4.460 -0.003 0.000 0.279 282 C C 2.628 177.579 174.990 -0.066 0.000 1.269 282 C CA -0.146 58.694 59.018 -0.297 0.000 1.774 282 C CB -1.740 25.753 27.740 -0.411 0.000 1.993 282 C HN 0.835 nan 8.230 nan 0.000 0.496 283 I N 1.652 122.182 120.570 -0.068 0.000 2.252 283 I HA -0.118 4.050 4.170 -0.003 0.000 0.245 283 I C 2.035 178.138 176.117 -0.024 0.000 1.102 283 I CA 1.437 62.725 61.300 -0.020 0.000 1.385 283 I CB -0.936 37.066 38.000 0.005 0.000 1.064 283 I HN 0.262 nan 8.210 nan 0.000 0.414 284 D N -0.540 119.842 120.400 -0.030 0.000 2.228 284 D HA -0.178 4.461 4.640 -0.003 0.000 0.203 284 D C 2.124 178.357 176.300 -0.112 0.000 0.988 284 D CA 1.244 55.208 54.000 -0.059 0.000 0.864 284 D CB -0.036 40.733 40.800 -0.051 0.000 0.928 284 D HN 0.367 nan 8.370 nan 0.000 0.469 285 C N -1.517 117.696 119.300 -0.145 0.000 2.628 285 C HA 0.143 4.601 4.460 -0.003 0.000 0.393 285 C C 2.128 176.915 174.990 -0.339 0.000 1.328 285 C CA -0.299 58.547 59.018 -0.287 0.000 2.079 285 C CB -0.202 27.297 27.740 -0.401 0.000 2.663 285 C HN 0.419 nan 8.230 nan 0.000 0.557 286 H N -0.765 118.232 119.070 -0.121 0.000 2.639 286 H HA 0.307 4.862 4.556 -0.003 0.000 0.267 286 H C 0.692 175.970 175.328 -0.082 0.000 0.958 286 H CA 0.771 56.757 56.048 -0.103 0.000 1.221 286 H CB 0.345 30.036 29.762 -0.118 0.000 1.446 286 H HN 0.384 nan 8.280 nan 0.000 0.512 287 M N 2.082 121.693 119.600 0.019 0.000 3.124 287 M HA 0.223 4.701 4.480 -0.003 0.000 0.298 287 M C -2.682 173.599 176.300 -0.033 0.000 1.403 287 M CA -1.543 53.748 55.300 -0.015 0.000 0.651 287 M CB 2.154 34.727 32.600 -0.045 0.000 1.412 287 M HN -0.137 nan 8.290 nan 0.000 0.477 288 P HA 0.046 nan 4.420 nan 0.000 0.269 288 P C -0.754 176.498 177.300 -0.081 0.000 1.215 288 P CA -0.024 63.036 63.100 -0.067 0.000 0.780 288 P CB 0.636 32.288 31.700 -0.081 0.000 0.898 289 K N 1.352 121.708 120.400 -0.074 0.000 2.379 289 K HA 0.245 4.563 4.320 -0.003 0.000 0.284 289 K C 0.466 176.969 176.600 -0.161 0.000 1.044 289 K CA -0.093 56.132 56.287 -0.103 0.000 0.974 289 K CB 0.329 32.803 32.500 -0.043 0.000 0.962 289 K HN 0.357 nan 8.250 nan 0.000 0.474 290 V N 0.028 119.753 119.914 -0.315 0.000 3.182 290 V HA 0.502 4.620 4.120 -0.003 0.000 0.311 290 V C -0.556 175.373 176.094 -0.275 0.000 1.221 290 V CA -1.092 61.032 62.300 -0.293 0.000 1.060 290 V CB 1.729 33.370 31.823 -0.302 0.000 1.164 290 V HN 0.644 nan 8.190 nan 0.000 0.466 291 Q N 1.566 121.310 119.800 -0.094 0.000 2.353 291 Q HA 0.425 4.763 4.340 -0.003 0.000 0.268 291 Q C -0.591 175.551 176.000 0.236 0.000 1.045 291 Q CA -0.581 55.270 55.803 0.079 0.000 0.811 291 Q CB 2.131 30.906 28.738 0.062 0.000 1.305 291 Q HN 0.977 nan 8.270 nan 0.000 0.447 292 N N 0.114 119.028 118.700 0.357 0.000 2.379 292 N HA 0.240 4.978 4.740 -0.003 0.000 0.260 292 N C 0.720 176.316 175.510 0.143 0.000 1.254 292 N CA 0.043 53.260 53.050 0.278 0.000 0.958 292 N CB 0.784 39.362 38.487 0.153 0.000 1.208 292 N HN 0.576 nan 8.380 nan 0.000 0.532 293 A N 0.359 123.239 122.820 0.099 0.000 1.997 293 A HA -0.231 4.087 4.320 -0.003 0.000 0.221 293 A C 1.454 179.072 177.584 0.056 0.000 1.172 293 A CA 1.522 53.600 52.037 0.068 0.000 0.645 293 A CB -0.744 18.285 19.000 0.050 0.000 0.813 293 A HN 0.861 nan 8.150 nan 0.000 0.454 294 E N -1.116 119.116 120.200 0.054 0.000 2.368 294 E HA 0.347 4.696 4.350 -0.003 0.000 0.188 294 E C 0.901 177.531 176.600 0.050 0.000 1.061 294 E CA 0.129 56.555 56.400 0.042 0.000 0.933 294 E CB -0.325 29.392 29.700 0.029 0.000 1.091 294 E HN 0.701 nan 8.360 nan 0.000 0.458 295 G N 2.135 110.974 108.800 0.064 0.000 2.203 295 G HA2 -0.307 3.651 3.960 -0.003 0.000 0.263 295 G HA3 -0.307 3.651 3.960 -0.003 0.000 0.263 295 G C 0.228 175.173 174.900 0.074 0.000 1.012 295 G CA 0.194 45.332 45.100 0.063 0.000 0.749 295 G HN 0.103 nan 8.290 nan 0.000 0.512 296 K N -0.226 120.235 120.400 0.101 0.000 2.172 296 K HA 0.509 4.827 4.320 -0.003 0.000 0.276 296 K C 0.068 176.778 176.600 0.183 0.000 1.013 296 K CA -0.960 55.397 56.287 0.115 0.000 0.913 296 K CB 1.260 33.817 32.500 0.096 0.000 1.055 296 K HN 0.162 nan 8.250 nan 0.000 0.461 297 L N 6.215 127.523 121.223 0.141 0.000 2.313 297 L HA 0.227 4.565 4.340 -0.003 0.000 0.282 297 L C -0.907 176.091 176.870 0.213 0.000 1.092 297 L CA 0.112 55.026 54.840 0.124 0.000 0.831 297 L CB -0.176 41.925 42.059 0.069 0.000 1.159 297 L HN 0.539 nan 8.230 nan 0.000 0.442 298 Y N 0.862 121.199 120.300 0.062 0.000 2.625 298 Y HA 0.634 5.183 4.550 -0.003 0.000 0.338 298 Y C -0.512 175.454 175.900 0.110 0.000 1.123 298 Y CA -1.228 56.920 58.100 0.081 0.000 1.046 298 Y CB 0.683 39.190 38.460 0.078 0.000 1.299 298 Y HN 0.374 nan 8.280 nan 0.000 0.464 299 T N 2.500 117.182 114.554 0.213 0.000 2.814 299 T HA 0.057 4.405 4.350 -0.003 0.000 0.297 299 T C -0.622 174.226 174.700 0.247 0.000 0.956 299 T CA -0.036 62.152 62.100 0.146 0.000 1.123 299 T CB 0.121 69.121 68.868 0.220 0.000 0.902 299 T HN 0.600 nan 8.240 nan 0.000 0.528 300 D N 1.658 122.063 120.400 0.009 0.000 2.342 300 D HA 0.009 4.647 4.640 -0.003 0.000 0.260 300 D C 0.607 177.042 176.300 0.224 0.000 1.278 300 D CA -0.035 54.044 54.000 0.133 0.000 0.910 300 D CB 0.454 41.257 40.800 0.005 0.000 1.079 300 D HN 0.514 nan 8.370 nan 0.000 0.496 301 H N 2.073 121.284 119.070 0.235 0.000 2.539 301 H HA 0.080 4.634 4.556 -0.003 0.000 0.267 301 H C 0.486 175.933 175.328 0.198 0.000 0.982 301 H CA 0.271 56.466 56.048 0.245 0.000 1.146 301 H CB 0.233 30.188 29.762 0.321 0.000 1.382 301 H HN 0.231 nan 8.280 nan 0.000 0.577 302 K N 1.811 122.343 120.400 0.221 0.000 2.111 302 K HA 0.081 4.399 4.320 -0.003 0.000 0.249 302 K C -0.707 175.928 176.600 0.059 0.000 1.157 302 K CA -0.191 56.166 56.287 0.116 0.000 1.048 302 K CB -0.622 31.938 32.500 0.099 0.000 1.498 302 K HN 0.237 nan 8.250 nan 0.000 0.344 303 I N 3.455 124.038 120.570 0.022 0.000 2.494 303 I HA 0.088 4.256 4.170 -0.003 0.000 0.289 303 I C 0.920 176.999 176.117 -0.063 0.000 1.106 303 I CA 0.156 61.435 61.300 -0.034 0.000 1.369 303 I CB 0.731 38.663 38.000 -0.114 0.000 1.410 303 I HN 0.709 nan 8.210 nan 0.000 0.523 304 G N 5.381 114.206 108.800 0.041 0.000 2.793 304 G HA2 0.108 4.067 3.960 -0.003 0.000 0.248 304 G HA3 0.108 4.067 3.960 -0.003 0.000 0.248 304 G C -1.134 173.852 174.900 0.143 0.000 1.198 304 G CA -0.525 44.613 45.100 0.063 0.000 0.865 304 G HN 0.437 nan 8.290 nan 0.000 0.534 305 N N 1.219 119.978 118.700 0.099 0.000 2.430 305 N HA 0.319 5.057 4.740 -0.003 0.000 0.265 305 N C -1.637 173.878 175.510 0.008 0.000 1.100 305 N CA -1.654 51.447 53.050 0.085 0.000 0.961 305 N CB 1.879 40.445 38.487 0.132 0.000 1.075 305 N HN -0.092 nan 8.380 nan 0.000 0.478 306 P HA 0.009 nan 4.420 nan 0.000 0.226 306 P C 0.883 178.102 177.300 -0.135 0.000 1.153 306 P CA 0.907 63.851 63.100 -0.260 0.000 0.777 306 P CB 0.033 31.416 31.700 -0.528 0.000 0.794 307 F N 0.134 120.105 119.950 0.035 0.000 2.293 307 F HA -0.134 4.391 4.527 -0.003 0.000 0.300 307 F C 1.719 177.582 175.800 0.105 0.000 1.086 307 F CA 0.693 58.762 58.000 0.116 0.000 1.375 307 F CB -0.392 38.658 39.000 0.084 0.000 1.045 307 F HN -0.098 nan 8.300 nan 0.000 0.516 308 D N -0.445 120.090 120.400 0.225 0.000 2.309 308 D HA -0.170 4.468 4.640 -0.003 0.000 0.212 308 D C 0.690 177.069 176.300 0.131 0.000 0.968 308 D CA 1.120 55.211 54.000 0.151 0.000 0.882 308 D CB -0.396 40.466 40.800 0.104 0.000 0.918 308 D HN 0.332 nan 8.370 nan 0.000 0.503 309 N N -0.589 118.183 118.700 0.121 0.000 2.642 309 N HA 0.041 4.779 4.740 -0.003 0.000 0.308 309 N C 0.453 176.029 175.510 0.110 0.000 1.914 309 N CA -0.253 52.856 53.050 0.099 0.000 0.893 309 N CB 0.005 38.515 38.487 0.038 0.000 1.322 309 N HN -0.178 nan 8.380 nan 0.000 0.490 310 F N 1.881 121.864 119.950 0.054 0.000 2.063 310 F HA -0.338 4.187 4.527 -0.003 0.000 0.298 310 F C 2.299 178.120 175.800 0.034 0.000 1.105 310 F CA 2.410 60.448 58.000 0.064 0.000 1.215 310 F CB -0.000 39.085 39.000 0.142 0.000 0.972 310 F HN 0.342 nan 8.300 nan 0.000 0.483 311 A N -0.849 122.081 122.820 0.183 0.000 1.948 311 A HA -0.297 4.021 4.320 -0.003 0.000 0.220 311 A C 2.005 179.561 177.584 -0.046 0.000 1.177 311 A CA 2.103 54.184 52.037 0.074 0.000 0.636 311 A CB -0.809 18.257 19.000 0.110 0.000 0.815 311 A HN 0.564 nan 8.150 nan 0.000 0.449 312 Q N -0.955 118.817 119.800 -0.047 0.000 2.354 312 Q HA 0.030 4.368 4.340 -0.003 0.000 0.203 312 Q C 1.939 177.861 176.000 -0.131 0.000 0.933 312 Q CA 1.360 57.118 55.803 -0.075 0.000 0.901 312 Q CB -0.020 28.686 28.738 -0.053 0.000 1.007 312 Q HN 0.883 nan 8.270 nan 0.000 0.495 313 T N -3.158 111.282 114.554 -0.191 0.000 3.074 313 T HA -0.027 4.321 4.350 -0.003 0.000 0.181 313 T C 1.883 176.384 174.700 -0.332 0.000 0.714 313 T CA 0.579 62.528 62.100 -0.251 0.000 2.341 313 T CB -1.012 67.687 68.868 -0.281 0.000 2.346 313 T HN 0.269 nan 8.240 nan 0.000 0.391 314 C N 2.623 121.621 119.300 -0.504 0.000 2.391 314 C HA 0.115 4.573 4.460 -0.003 0.000 0.276 314 C C 3.398 178.125 174.990 -0.437 0.000 1.217 314 C CA 0.527 59.259 59.018 -0.477 0.000 1.766 314 C CB -2.091 25.281 27.740 -0.612 0.000 2.046 314 C HN 0.823 nan 8.230 nan 0.000 0.475 315 A N 1.349 123.732 122.820 -0.730 0.000 2.131 315 A HA -0.178 4.140 4.320 -0.003 0.000 0.220 315 A C 1.840 179.337 177.584 -0.144 0.000 1.158 315 A CA 1.720 53.566 52.037 -0.318 0.000 0.665 315 A CB -0.579 18.310 19.000 -0.186 0.000 0.795 315 A HN 0.666 nan 8.150 nan 0.000 0.460 316 N N -0.766 117.833 118.700 -0.169 0.000 2.309 316 N HA -0.096 4.643 4.740 -0.003 0.000 0.182 316 N C 1.190 176.634 175.510 -0.112 0.000 1.018 316 N CA 1.634 54.615 53.050 -0.115 0.000 0.876 316 N CB -0.337 38.080 38.487 -0.116 0.000 0.972 316 N HN 0.581 nan 8.380 nan 0.000 0.434 317 C N -1.677 117.542 119.300 -0.135 0.000 3.449 317 C HA 0.269 4.727 4.460 -0.003 0.000 0.404 317 C C 0.420 175.227 174.990 -0.306 0.000 1.383 317 C CA -0.523 58.357 59.018 -0.229 0.000 1.936 317 C CB -0.111 27.449 27.740 -0.299 0.000 2.738 317 C HN 0.315 nan 8.230 nan 0.000 0.663 318 H N 0.954 120.000 119.070 -0.040 0.000 2.499 318 H HA 0.285 4.839 4.556 -0.003 0.000 0.340 318 H C 0.781 176.137 175.328 0.046 0.000 1.148 318 H CA 0.630 56.688 56.048 0.017 0.000 1.215 318 H CB 1.691 31.486 29.762 0.055 0.000 1.529 318 H HN 0.254 nan 8.280 nan 0.000 0.510 319 T N -0.554 114.110 114.554 0.183 0.000 3.044 319 T HA 0.034 4.382 4.350 -0.003 0.000 0.250 319 T C 0.575 175.381 174.700 0.177 0.000 1.081 319 T CA -0.288 61.899 62.100 0.145 0.000 1.040 319 T CB 0.287 69.208 68.868 0.089 0.000 0.962 319 T HN 0.372 nan 8.240 nan 0.000 0.506 320 Q N 3.317 123.245 119.800 0.213 0.000 2.395 320 Q HA 0.343 4.681 4.340 -0.003 0.000 0.271 320 Q C 0.112 176.256 176.000 0.239 0.000 1.026 320 Q CA -0.150 55.763 55.803 0.182 0.000 0.900 320 Q CB 0.379 29.210 28.738 0.155 0.000 1.266 320 Q HN 0.594 nan 8.270 nan 0.000 0.430 321 D N 0.381 120.848 120.400 0.112 0.000 2.433 321 D HA 0.031 4.670 4.640 -0.003 0.000 0.255 321 D C 0.528 176.674 176.300 -0.257 0.000 1.226 321 D CA -0.430 53.575 54.000 0.008 0.000 1.015 321 D CB 0.638 41.414 40.800 -0.038 0.000 1.091 321 D HN 0.499 nan 8.370 nan 0.000 0.527 322 K N -0.344 119.626 120.400 -0.716 0.000 2.002 322 K HA -0.154 4.164 4.320 -0.003 0.000 0.209 322 K C 2.014 178.301 176.600 -0.522 0.000 1.048 322 K CA 1.278 56.856 56.287 -1.182 0.000 0.930 322 K CB -0.581 31.267 32.500 -1.088 0.000 0.714 322 K HN 0.477 nan 8.250 nan 0.000 0.438 323 A N 1.065 123.677 122.820 -0.345 0.000 1.940 323 A HA -0.161 4.157 4.320 -0.003 0.000 0.219 323 A C 2.310 179.789 177.584 -0.176 0.000 1.176 323 A CA 2.094 53.987 52.037 -0.240 0.000 0.631 323 A CB -0.827 18.074 19.000 -0.165 0.000 0.814 323 A HN 0.533 nan 8.150 nan 0.000 0.446 324 A N -0.592 122.153 122.820 -0.125 0.000 1.930 324 A HA 0.049 4.367 4.320 -0.003 0.000 0.217 324 A C 2.130 179.705 177.584 -0.016 0.000 1.175 324 A CA 1.375 53.381 52.037 -0.052 0.000 0.627 324 A CB -0.458 18.534 19.000 -0.014 0.000 0.815 324 A HN 0.472 nan 8.150 nan 0.000 0.443 325 L N -1.147 120.088 121.223 0.020 0.000 2.179 325 L HA -0.153 4.185 4.340 -0.003 0.000 0.208 325 L C 2.755 179.698 176.870 0.121 0.000 1.096 325 L CA 0.971 55.901 54.840 0.150 0.000 0.779 325 L CB -0.465 41.818 42.059 0.373 0.000 0.922 325 L HN 0.475 nan 8.230 nan 0.000 0.443 326 Q N 0.399 120.098 119.800 -0.169 0.000 2.119 326 Q HA -0.233 4.105 4.340 -0.003 0.000 0.201 326 Q C 2.110 178.005 176.000 -0.175 0.000 0.972 326 Q CA 1.713 57.251 55.803 -0.442 0.000 0.847 326 Q CB 0.042 28.372 28.738 -0.679 0.000 0.903 326 Q HN 0.379 nan 8.270 nan 0.000 0.433 327 K N -0.155 120.179 120.400 -0.109 0.000 2.186 327 K HA -0.019 4.299 4.320 -0.003 0.000 0.202 327 K C 1.698 178.293 176.600 -0.008 0.000 1.052 327 K CA 0.840 57.090 56.287 -0.061 0.000 0.965 327 K CB -0.363 32.100 32.500 -0.062 0.000 0.746 327 K HN -0.080 nan 8.250 nan 0.000 0.457 328 V N 0.954 120.879 119.914 0.019 0.000 2.287 328 V HA -0.242 3.877 4.120 -0.003 0.000 0.248 328 V C 2.321 178.468 176.094 0.088 0.000 1.053 328 V CA 1.807 64.139 62.300 0.052 0.000 1.027 328 V CB -0.317 31.544 31.823 0.063 0.000 0.646 328 V HN 0.256 nan 8.190 nan 0.000 0.447 329 V N 0.192 120.186 119.914 0.134 0.000 2.343 329 V HA -0.252 3.866 4.120 -0.003 0.000 0.247 329 V C 2.674 178.877 176.094 0.182 0.000 1.051 329 V CA 1.968 64.398 62.300 0.217 0.000 1.036 329 V CB -1.154 30.874 31.823 0.341 0.000 0.654 329 V HN 0.571 nan 8.190 nan 0.000 0.451 330 A N -0.548 122.315 122.820 0.072 0.000 1.972 330 A HA -0.247 4.072 4.320 -0.003 0.000 0.219 330 A C 2.183 179.766 177.584 -0.000 0.000 1.169 330 A CA 1.878 53.917 52.037 0.004 0.000 0.635 330 A CB -0.433 18.543 19.000 -0.039 0.000 0.810 330 A HN 0.632 nan 8.150 nan 0.000 0.446 331 E N -0.825 119.387 120.200 0.021 0.000 2.072 331 E HA -0.183 4.165 4.350 -0.003 0.000 0.191 331 E C 2.326 178.946 176.600 0.032 0.000 0.985 331 E CA 1.105 57.517 56.400 0.019 0.000 0.801 331 E CB -0.085 29.628 29.700 0.022 0.000 0.750 331 E HN 0.418 nan 8.360 nan 0.000 0.452 332 R N 0.980 121.521 120.500 0.067 0.000 2.092 332 R HA -0.076 4.262 4.340 -0.003 0.000 0.231 332 R C 2.137 178.481 176.300 0.074 0.000 1.119 332 R CA 1.154 57.309 56.100 0.092 0.000 0.970 332 R CB -0.183 30.203 30.300 0.143 0.000 0.864 332 R HN -0.001 nan 8.270 nan 0.000 0.440 333 K N 0.108 120.512 120.400 0.007 0.000 2.063 333 K HA -0.257 4.061 4.320 -0.003 0.000 0.208 333 K C 2.055 178.594 176.600 -0.102 0.000 1.048 333 K CA 1.740 57.893 56.287 -0.224 0.000 0.928 333 K CB 0.027 32.204 32.500 -0.539 0.000 0.713 333 K HN -0.020 nan 8.250 nan 0.000 0.442 334 Q N 0.604 120.372 119.800 -0.054 0.000 2.079 334 Q HA -0.067 4.271 4.340 -0.003 0.000 0.200 334 Q C 1.953 177.953 176.000 0.001 0.000 0.974 334 Q CA 2.088 57.876 55.803 -0.025 0.000 0.840 334 Q CB -0.340 28.388 28.738 -0.017 0.000 0.898 334 Q HN 0.259 nan 8.270 nan 0.000 0.430 335 S N 0.057 115.764 115.700 0.012 0.000 2.359 335 S HA -0.172 4.297 4.470 -0.003 0.000 0.223 335 S C 1.855 176.475 174.600 0.034 0.000 1.039 335 S CA 1.589 59.804 58.200 0.025 0.000 1.042 335 S CB -0.451 62.769 63.200 0.032 0.000 0.915 335 S HN 0.440 nan 8.310 nan 0.000 0.439 336 I N 1.769 122.363 120.570 0.040 0.000 2.202 336 I HA -0.200 3.968 4.170 -0.003 0.000 0.242 336 I C 2.557 178.707 176.117 0.056 0.000 1.091 336 I CA 1.006 62.337 61.300 0.052 0.000 1.368 336 I CB -0.534 37.507 38.000 0.067 0.000 1.058 336 I HN 0.396 nan 8.210 nan 0.000 0.410 337 N N 1.161 119.885 118.700 0.039 0.000 2.061 337 N HA -0.296 4.442 4.740 -0.003 0.000 0.193 337 N C 1.604 177.148 175.510 0.056 0.000 1.030 337 N CA 2.425 55.505 53.050 0.050 0.000 0.856 337 N CB -0.170 38.331 38.487 0.023 0.000 1.023 337 N HN 0.376 nan 8.380 nan 0.000 0.424 338 D N 0.023 120.447 120.400 0.040 0.000 2.104 338 D HA -0.174 4.464 4.640 -0.003 0.000 0.194 338 D C 2.171 178.501 176.300 0.049 0.000 0.994 338 D CA 0.886 54.909 54.000 0.038 0.000 0.830 338 D CB -0.162 40.654 40.800 0.027 0.000 0.959 338 D HN 0.183 nan 8.370 nan 0.000 0.452 339 L N 1.012 122.268 121.223 0.056 0.000 2.027 339 L HA -0.088 4.250 4.340 -0.003 0.000 0.206 339 L C 2.180 179.109 176.870 0.098 0.000 1.074 339 L CA 1.782 56.661 54.840 0.066 0.000 0.745 339 L CB -0.967 41.129 42.059 0.062 0.000 0.898 339 L HN 0.031 nan 8.230 nan 0.000 0.433 340 K N -0.017 120.461 120.400 0.129 0.000 2.032 340 K HA -0.271 4.048 4.320 -0.003 0.000 0.218 340 K C 2.129 178.834 176.600 0.176 0.000 1.054 340 K CA 2.729 59.149 56.287 0.221 0.000 0.941 340 K CB -0.551 32.073 32.500 0.206 0.000 0.720 340 K HN 0.433 nan 8.250 nan 0.000 0.449 341 I N 1.076 121.712 120.570 0.110 0.000 2.208 341 I HA -0.299 3.869 4.170 -0.003 0.000 0.245 341 I C 2.427 178.556 176.117 0.021 0.000 1.097 341 I CA 1.484 62.818 61.300 0.055 0.000 1.363 341 I CB -0.182 37.846 38.000 0.045 0.000 1.051 341 I HN 0.251 nan 8.210 nan 0.000 0.413 342 K N 0.238 120.659 120.400 0.035 0.000 2.032 342 K HA -0.147 4.171 4.320 -0.003 0.000 0.209 342 K C 2.066 178.668 176.600 0.003 0.000 1.048 342 K CA 1.398 57.699 56.287 0.023 0.000 0.927 342 K CB -0.290 32.228 32.500 0.030 0.000 0.712 342 K HN 0.150 nan 8.250 nan 0.000 0.441 343 V N 1.935 121.856 119.914 0.012 0.000 2.295 343 V HA -0.245 3.873 4.120 -0.003 0.000 0.246 343 V C 1.989 177.973 176.094 -0.184 0.000 1.049 343 V CA 1.820 64.101 62.300 -0.032 0.000 1.024 343 V CB -0.473 31.392 31.823 0.070 0.000 0.648 343 V HN 0.340 nan 8.190 nan 0.000 0.447 344 E N -0.088 119.953 120.200 -0.264 0.000 2.110 344 E HA -0.242 4.106 4.350 -0.003 0.000 0.193 344 E C 1.956 178.404 176.600 -0.253 0.000 0.988 344 E CA 1.443 57.583 56.400 -0.433 0.000 0.804 344 E CB -0.223 29.258 29.700 -0.364 0.000 0.745 344 E HN 0.593 nan 8.360 nan 0.000 0.458 345 D N 0.571 120.896 120.400 -0.125 0.000 2.144 345 D HA -0.140 4.498 4.640 -0.003 0.000 0.199 345 D C 2.049 178.367 176.300 0.031 0.000 0.984 345 D CA 0.844 54.807 54.000 -0.062 0.000 0.834 345 D CB -0.127 40.682 40.800 0.016 0.000 0.955 345 D HN 0.147 nan 8.370 nan 0.000 0.465 346 Q N 0.081 119.897 119.800 0.027 0.000 2.124 346 Q HA -0.059 4.279 4.340 -0.003 0.000 0.202 346 Q C 2.600 178.592 176.000 -0.013 0.000 0.977 346 Q CA 0.554 56.390 55.803 0.055 0.000 0.850 346 Q CB -0.196 28.540 28.738 -0.005 0.000 0.901 346 Q HN 0.385 nan 8.270 nan 0.000 0.429 347 L N -0.203 120.942 121.223 -0.130 0.000 2.044 347 L HA -0.145 4.193 4.340 -0.003 0.000 0.205 347 L C 2.492 179.287 176.870 -0.124 0.000 1.075 347 L CA 0.561 55.281 54.840 -0.200 0.000 0.747 347 L CB -0.528 41.333 42.059 -0.331 0.000 0.903 347 L HN 0.014 nan 8.230 nan 0.000 0.435 348 V N -0.339 119.511 119.914 -0.106 0.000 2.250 348 V HA -0.394 3.724 4.120 -0.003 0.000 0.250 348 V C 2.563 178.687 176.094 0.050 0.000 1.060 348 V CA 1.992 64.272 62.300 -0.033 0.000 1.030 348 V CB -0.819 30.934 31.823 -0.117 0.000 0.643 348 V HN 0.476 nan 8.190 nan 0.000 0.445 349 H N -0.186 118.922 119.070 0.064 0.000 2.352 349 H HA -0.110 4.444 4.556 -0.004 0.000 0.299 349 H C 2.373 177.721 175.328 0.033 0.000 1.097 349 H CA 1.779 57.873 56.048 0.076 0.000 1.311 349 H CB -0.513 29.257 29.762 0.014 0.000 1.377 349 H HN 0.486 nan 8.280 nan 0.000 0.504 350 A N 1.283 124.133 122.820 0.050 0.000 1.908 350 A HA -0.220 4.098 4.320 -0.003 0.000 0.218 350 A C 2.146 179.653 177.584 -0.129 0.000 1.181 350 A CA 1.619 53.602 52.037 -0.089 0.000 0.627 350 A CB -0.643 18.223 19.000 -0.223 0.000 0.818 350 A HN 0.450 nan 8.150 nan 0.000 0.445 351 H N -2.061 116.954 119.070 -0.091 0.000 2.357 351 H HA -0.060 4.493 4.556 -0.004 0.000 0.301 351 H C 1.889 177.082 175.328 -0.225 0.000 1.082 351 H CA 1.628 57.555 56.048 -0.201 0.000 1.342 351 H CB -0.393 29.179 29.762 -0.316 0.000 1.389 351 H HN 0.562 nan 8.280 nan 0.000 0.511 352 F N 1.279 121.280 119.950 0.086 0.000 2.259 352 F HA -0.054 4.470 4.527 -0.004 0.000 0.298 352 F C 2.432 178.250 175.800 0.030 0.000 1.088 352 F CA 0.787 58.814 58.000 0.046 0.000 1.358 352 F CB -0.063 38.953 39.000 0.028 0.000 1.040 352 F HN 0.154 nan 8.300 nan 0.000 0.505 353 E N -0.190 120.116 120.200 0.177 0.000 2.107 353 E HA -0.110 4.238 4.350 -0.003 0.000 0.191 353 E C 2.379 178.999 176.600 0.033 0.000 0.982 353 E CA 0.885 57.336 56.400 0.084 0.000 0.809 353 E CB -0.242 29.485 29.700 0.046 0.000 0.756 353 E HN 0.328 nan 8.360 nan 0.000 0.459 354 A N 1.623 124.448 122.820 0.009 0.000 1.898 354 A HA -0.223 4.095 4.320 -0.003 0.000 0.216 354 A C 2.046 179.629 177.584 -0.002 0.000 1.181 354 A CA 1.566 53.592 52.037 -0.018 0.000 0.620 354 A CB -0.367 18.606 19.000 -0.045 0.000 0.819 354 A HN 0.077 nan 8.150 nan 0.000 0.442 355 K N -0.189 120.219 120.400 0.013 0.000 2.044 355 K HA -0.167 4.152 4.320 -0.003 0.000 0.210 355 K C 2.074 178.701 176.600 0.046 0.000 1.049 355 K CA 1.492 57.794 56.287 0.026 0.000 0.927 355 K CB -0.339 32.193 32.500 0.052 0.000 0.713 355 K HN 0.371 nan 8.250 nan 0.000 0.443 356 A N 0.629 123.488 122.820 0.065 0.000 1.969 356 A HA -0.011 4.308 4.320 -0.003 0.000 0.218 356 A C 2.250 179.844 177.584 0.016 0.000 1.169 356 A CA 1.595 53.661 52.037 0.049 0.000 0.635 356 A CB -0.589 18.439 19.000 0.048 0.000 0.810 356 A HN 0.489 nan 8.150 nan 0.000 0.445 357 A N -0.258 122.563 122.820 0.003 0.000 1.929 357 A HA 0.066 4.384 4.320 -0.003 0.000 0.216 357 A C 2.128 179.707 177.584 -0.009 0.000 1.176 357 A CA 1.254 53.284 52.037 -0.011 0.000 0.628 357 A CB -0.509 18.477 19.000 -0.022 0.000 0.816 357 A HN 0.450 nan 8.150 nan 0.000 0.444 358 L N -0.323 120.897 121.223 -0.006 0.000 1.994 358 L HA -0.193 4.145 4.340 -0.003 0.000 0.208 358 L C 1.875 178.746 176.870 0.002 0.000 1.071 358 L CA 1.502 56.338 54.840 -0.006 0.000 0.745 358 L CB -0.658 41.396 42.059 -0.009 0.000 0.892 358 L HN 0.266 nan 8.230 nan 0.000 0.431 359 D N 0.142 120.549 120.400 0.013 0.000 2.309 359 D HA -0.114 4.525 4.640 -0.003 0.000 0.212 359 D C 1.608 177.916 176.300 0.014 0.000 0.968 359 D CA 1.236 55.247 54.000 0.018 0.000 0.882 359 D CB 0.065 40.885 40.800 0.032 0.000 0.918 359 D HN 0.332 nan 8.370 nan 0.000 0.503 360 A N -0.789 122.036 122.820 0.008 0.000 2.460 360 A HA 0.541 4.860 4.320 -0.003 0.000 0.258 360 A C 1.574 179.158 177.584 -0.000 0.000 1.300 360 A CA 0.557 52.597 52.037 0.005 0.000 0.913 360 A CB 0.093 19.093 19.000 0.001 0.000 1.031 360 A HN 0.171 nan 8.150 nan 0.000 0.512 361 G N -1.592 107.207 108.800 -0.002 0.000 2.179 361 G HA2 0.112 4.070 3.960 -0.003 0.000 0.220 361 G HA3 0.112 4.070 3.960 -0.003 0.000 0.220 361 G C 0.526 175.420 174.900 -0.010 0.000 0.990 361 G CA 0.028 45.125 45.100 -0.005 0.000 0.646 361 G HN 1.647 nan 8.290 nan 0.000 0.517 362 A N 1.051 123.863 122.820 -0.013 0.000 2.540 362 A HA 0.580 4.898 4.320 -0.003 0.000 0.239 362 A C 1.206 178.778 177.584 -0.020 0.000 1.061 362 A CA 1.464 53.490 52.037 -0.019 0.000 0.758 362 A CB 0.013 19.000 19.000 -0.023 0.000 0.991 362 A HN 1.801 nan 8.150 nan 0.000 0.502 363 T N 0.289 114.830 114.554 -0.022 0.000 2.770 363 T HA 0.299 4.647 4.350 -0.003 0.000 0.281 363 T C 0.875 175.557 174.700 -0.030 0.000 0.981 363 T CA 0.293 62.379 62.100 -0.023 0.000 0.955 363 T CB 0.604 69.459 68.868 -0.021 0.000 1.060 363 T HN 0.650 nan 8.240 nan 0.000 0.531 364 E N 0.225 120.407 120.200 -0.031 0.000 2.077 364 E HA -0.044 4.304 4.350 -0.003 0.000 0.193 364 E C 2.407 178.983 176.600 -0.041 0.000 0.989 364 E CA 1.183 57.560 56.400 -0.039 0.000 0.800 364 E CB -0.447 29.230 29.700 -0.038 0.000 0.746 364 E HN 0.761 nan 8.360 nan 0.000 0.452 365 A N 0.710 123.510 122.820 -0.034 0.000 2.015 365 A HA -0.184 4.135 4.320 -0.003 0.000 0.219 365 A C 1.819 179.383 177.584 -0.034 0.000 1.163 365 A CA 1.198 53.215 52.037 -0.033 0.000 0.646 365 A CB -0.253 18.731 19.000 -0.027 0.000 0.806 365 A HN 0.158 nan 8.150 nan 0.000 0.448 366 E N -0.972 119.208 120.200 -0.032 0.000 2.152 366 E HA -0.093 4.255 4.350 -0.003 0.000 0.192 366 E C 1.775 178.351 176.600 -0.040 0.000 0.983 366 E CA 0.971 57.352 56.400 -0.033 0.000 0.818 366 E CB -0.101 29.582 29.700 -0.028 0.000 0.758 366 E HN 0.447 nan 8.360 nan 0.000 0.467 367 M N 0.341 119.914 119.600 -0.046 0.000 2.388 367 M HA -0.017 4.461 4.480 -0.003 0.000 0.265 367 M C 2.006 178.265 176.300 -0.069 0.000 1.088 367 M CA 0.898 56.164 55.300 -0.056 0.000 1.134 367 M CB -0.409 32.156 32.600 -0.058 0.000 1.384 367 M HN -0.124 nan 8.290 nan 0.000 0.447 368 K N 1.600 121.961 120.400 -0.065 0.000 2.015 368 K HA -0.141 4.177 4.320 -0.003 0.000 0.216 368 K C -1.051 175.501 176.600 -0.080 0.000 1.052 368 K CA 1.969 58.211 56.287 -0.075 0.000 0.937 368 K CB -1.642 30.821 32.500 -0.061 0.000 0.719 368 K HN 0.117 nan 8.250 nan 0.000 0.446 369 P HA -0.066 nan 4.420 nan 0.000 0.218 369 P C 1.146 178.404 177.300 -0.070 0.000 1.149 369 P CA 1.230 64.296 63.100 -0.057 0.000 0.817 369 P CB 0.026 31.702 31.700 -0.039 0.000 0.785 370 I N -0.768 119.756 120.570 -0.075 0.000 2.286 370 I HA -0.227 3.942 4.170 -0.003 0.000 0.245 370 I C 2.486 178.531 176.117 -0.120 0.000 1.104 370 I CA 1.461 62.709 61.300 -0.087 0.000 1.397 370 I CB -0.652 37.301 38.000 -0.079 0.000 1.072 370 I HN -0.083 nan 8.210 nan 0.000 0.417 371 Q N 0.315 120.037 119.800 -0.130 0.000 2.167 371 Q HA -0.204 4.134 4.340 -0.003 0.000 0.202 371 Q C 1.673 177.543 176.000 -0.218 0.000 0.970 371 Q CA 1.356 57.060 55.803 -0.165 0.000 0.855 371 Q CB -0.115 28.532 28.738 -0.152 0.000 0.911 371 Q HN 0.456 nan 8.270 nan 0.000 0.438 372 D N 0.895 121.165 120.400 -0.217 0.000 2.104 372 D HA -0.157 4.481 4.640 -0.003 0.000 0.194 372 D C 1.398 177.458 176.300 -0.400 0.000 0.994 372 D CA 1.157 54.950 54.000 -0.345 0.000 0.830 372 D CB -0.233 40.440 40.800 -0.213 0.000 0.959 372 D HN 0.171 nan 8.370 nan 0.000 0.452 373 D N 0.210 120.504 120.400 -0.177 0.000 2.097 373 D HA -0.089 4.549 4.640 -0.003 0.000 0.195 373 D C 2.345 178.594 176.300 -0.085 0.000 0.989 373 D CA 0.483 54.440 54.000 -0.071 0.000 0.827 373 D CB -0.267 40.505 40.800 -0.046 0.000 0.966 373 D HN 0.270 nan 8.370 nan 0.000 0.456 374 I N 0.695 121.176 120.570 -0.149 0.000 2.179 374 I HA -0.249 3.919 4.170 -0.003 0.000 0.242 374 I C 2.672 178.715 176.117 -0.123 0.000 1.088 374 I CA 0.851 62.044 61.300 -0.178 0.000 1.357 374 I CB -0.287 37.543 38.000 -0.283 0.000 1.051 374 I HN -0.040 nan 8.210 nan 0.000 0.409 375 R N 0.832 121.221 120.500 -0.185 0.000 2.094 375 R HA -0.237 4.101 4.340 -0.003 0.000 0.239 375 R C 2.317 178.630 176.300 0.021 0.000 1.137 375 R CA 2.237 58.234 56.100 -0.172 0.000 0.943 375 R CB -0.516 29.584 30.300 -0.333 0.000 0.850 375 R HN 0.469 nan 8.270 nan 0.000 0.433 376 H N -0.687 118.417 119.070 0.056 0.000 2.357 376 H HA -0.010 4.545 4.556 -0.002 0.000 0.301 376 H C 2.145 177.583 175.328 0.183 0.000 1.082 376 H CA 0.823 56.957 56.048 0.143 0.000 1.342 376 H CB -0.003 29.814 29.762 0.091 0.000 1.389 376 H HN 0.469 nan 8.280 nan 0.000 0.511 377 A N 0.922 123.871 122.820 0.214 0.000 1.883 377 A HA -0.279 4.039 4.320 -0.003 0.000 0.217 377 A C 2.212 179.924 177.584 0.214 0.000 1.186 377 A CA 1.982 54.114 52.037 0.159 0.000 0.624 377 A CB -0.635 18.397 19.000 0.052 0.000 0.822 377 A HN 0.485 nan 8.150 nan 0.000 0.444 378 Q N -1.589 118.338 119.800 0.213 0.000 2.172 378 Q HA -0.143 4.195 4.340 -0.003 0.000 0.200 378 Q C 1.964 178.250 176.000 0.477 0.000 0.964 378 Q CA 1.085 57.091 55.803 0.337 0.000 0.855 378 Q CB -0.270 28.611 28.738 0.239 0.000 0.918 378 Q HN 0.868 nan 8.270 nan 0.000 0.444 379 W N 1.466 122.893 121.300 0.212 0.000 2.354 379 W HA -0.236 4.422 4.660 -0.003 0.000 0.315 379 W C 1.536 178.153 176.519 0.163 0.000 1.206 379 W CA 1.548 58.994 57.345 0.169 0.000 1.290 379 W CB -0.126 29.417 29.460 0.138 0.000 1.152 379 W HN 0.134 nan 8.180 nan 0.000 0.489 380 R N -0.651 119.887 120.500 0.063 0.000 2.083 380 R HA -0.239 4.100 4.340 -0.003 0.000 0.237 380 R C 2.077 178.331 176.300 -0.076 0.000 1.137 380 R CA 2.435 58.483 56.100 -0.086 0.000 0.951 380 R CB -1.390 28.963 30.300 0.088 0.000 0.851 380 R HN 0.385 nan 8.270 nan 0.000 0.434 381 W N 2.248 123.499 121.300 -0.082 0.000 2.355 381 W HA -0.210 4.449 4.660 -0.002 0.000 0.309 381 W C 1.691 178.154 176.519 -0.094 0.000 1.206 381 W CA 1.639 58.944 57.345 -0.066 0.000 1.284 381 W CB -0.411 29.033 29.460 -0.027 0.000 1.145 381 W HN -0.001 nan 8.180 nan 0.000 0.502 382 D N 0.382 120.549 120.400 -0.388 0.000 2.144 382 D HA -0.200 4.438 4.640 -0.003 0.000 0.199 382 D C 2.091 177.984 176.300 -0.680 0.000 0.984 382 D CA 1.517 55.024 54.000 -0.822 0.000 0.834 382 D CB -0.422 40.301 40.800 -0.129 0.000 0.955 382 D HN 0.266 nan 8.370 nan 0.000 0.465 383 L N 0.051 120.866 121.223 -0.681 0.000 2.240 383 L HA 0.134 4.472 4.340 -0.003 0.000 0.211 383 L C 2.139 178.769 176.870 -0.400 0.000 1.106 383 L CA 1.329 55.794 54.840 -0.625 0.000 0.793 383 L CB -0.480 41.043 42.059 -0.893 0.000 0.927 383 L HN -0.004 nan 8.230 nan 0.000 0.446 384 A N 0.146 122.736 122.820 -0.384 0.000 1.933 384 A HA -0.118 4.200 4.320 -0.003 0.000 0.218 384 A C 1.802 179.242 177.584 -0.240 0.000 1.175 384 A CA 2.075 53.963 52.037 -0.247 0.000 0.628 384 A CB -0.681 18.212 19.000 -0.178 0.000 0.814 384 A HN 0.565 nan 8.150 nan 0.000 0.444 385 I N -4.491 115.843 120.570 -0.393 0.000 4.154 385 I HA 0.539 4.707 4.170 -0.003 0.000 0.334 385 I C 1.629 177.570 176.117 -0.294 0.000 1.371 385 I CA 0.136 61.259 61.300 -0.294 0.000 1.110 385 I CB -0.172 37.672 38.000 -0.259 0.000 1.085 385 I HN 0.026 nan 8.210 nan 0.000 0.398 386 A N 0.318 122.939 122.820 -0.331 0.000 2.070 386 A HA 0.013 4.332 4.320 -0.003 0.000 0.220 386 A C 1.618 179.117 177.584 -0.143 0.000 1.159 386 A CA 1.103 52.998 52.037 -0.236 0.000 0.656 386 A CB -0.549 18.295 19.000 -0.260 0.000 0.800 386 A HN 0.433 nan 8.150 nan 0.000 0.453 387 S N -0.904 114.749 115.700 -0.077 0.000 2.465 387 S HA 0.316 4.784 4.470 -0.003 0.000 0.279 387 S C 0.562 175.169 174.600 0.012 0.000 1.201 387 S CA -0.467 57.763 58.200 0.049 0.000 1.053 387 S CB -0.008 63.283 63.200 0.152 0.000 0.953 387 S HN 0.550 nan 8.310 nan 0.000 0.488 388 H N 3.067 122.259 119.070 0.203 0.000 2.559 388 H HA 0.133 4.687 4.556 -0.003 0.000 0.273 388 H C 1.884 177.308 175.328 0.161 0.000 1.000 388 H CA 0.967 57.130 56.048 0.190 0.000 1.195 388 H CB 0.317 30.189 29.762 0.183 0.000 1.368 388 H HN 0.686 nan 8.280 nan 0.000 0.592 389 G N -0.437 108.435 108.800 0.121 0.000 3.233 389 G HA2 -0.030 3.928 3.960 -0.003 0.000 0.234 389 G HA3 -0.030 3.928 3.960 -0.003 0.000 0.234 389 G C 1.330 175.921 174.900 -0.514 0.000 1.137 389 G CA -0.135 44.775 45.100 -0.318 0.000 0.763 389 G HN 0.271 nan 8.290 nan 0.000 0.549 390 I N 1.841 122.363 120.570 -0.080 0.000 2.264 390 I HA -0.222 3.947 4.170 -0.003 0.000 0.248 390 I C 2.592 178.688 176.117 -0.035 0.000 1.111 390 I CA 1.935 63.233 61.300 -0.002 0.000 1.382 390 I CB -0.222 37.811 38.000 0.055 0.000 1.060 390 I HN 0.540 nan 8.210 nan 0.000 0.418 391 H N -1.738 117.323 119.070 -0.016 0.000 2.489 391 H HA -0.141 4.413 4.556 -0.003 0.000 0.293 391 H C 1.890 177.224 175.328 0.011 0.000 1.066 391 H CA 1.698 57.752 56.048 0.009 0.000 1.305 391 H CB -0.580 29.196 29.762 0.024 0.000 1.386 391 H HN 0.443 nan 8.280 nan 0.000 0.551 392 M N 0.255 119.523 119.600 -0.553 0.000 2.557 392 M HA 0.109 4.588 4.480 -0.003 0.000 0.262 392 M C 1.586 177.849 176.300 -0.061 0.000 1.168 392 M CA 1.425 56.539 55.300 -0.310 0.000 1.194 392 M CB -0.132 32.189 32.600 -0.464 0.000 1.311 392 M HN 0.339 nan 8.290 nan 0.000 0.489 393 H N -0.171 118.888 119.070 -0.017 0.000 2.389 393 H HA 0.359 4.913 4.556 -0.003 0.000 0.299 393 H C 0.210 175.581 175.328 0.072 0.000 1.081 393 H CA 0.584 56.682 56.048 0.084 0.000 1.345 393 H CB 0.133 29.969 29.762 0.124 0.000 1.393 393 H HN 0.462 nan 8.280 nan 0.000 0.520 394 A N -0.136 122.771 122.820 0.145 0.000 3.306 394 A HA 0.170 4.488 4.320 -0.003 0.000 0.236 394 A C -2.105 175.511 177.584 0.052 0.000 1.182 394 A CA -0.818 51.264 52.037 0.076 0.000 1.024 394 A CB 0.232 19.262 19.000 0.049 0.000 1.384 394 A HN -0.032 nan 8.150 nan 0.000 0.751 395 P HA -0.271 nan 4.420 nan 0.000 0.216 395 P C 1.494 178.819 177.300 0.040 0.000 1.157 395 P CA 2.114 65.251 63.100 0.060 0.000 0.880 395 P CB 0.213 31.954 31.700 0.067 0.000 0.791 396 E N 0.713 120.928 120.200 0.026 0.000 2.152 396 E HA -0.214 4.134 4.350 -0.003 0.000 0.192 396 E C 1.936 178.540 176.600 0.007 0.000 0.983 396 E CA 1.381 57.790 56.400 0.014 0.000 0.818 396 E CB -0.723 28.979 29.700 0.003 0.000 0.758 396 E HN 0.175 nan 8.360 nan 0.000 0.467 397 E N 1.167 121.369 120.200 0.002 0.000 2.072 397 E HA -0.027 4.321 4.350 -0.003 0.000 0.190 397 E C 2.134 178.731 176.600 -0.005 0.000 0.982 397 E CA 1.652 58.048 56.400 -0.007 0.000 0.803 397 E CB -0.819 28.871 29.700 -0.016 0.000 0.755 397 E HN 0.338 nan 8.360 nan 0.000 0.453 398 G N 1.006 109.809 108.800 0.005 0.000 2.476 398 G HA2 -0.268 3.691 3.960 -0.003 0.000 0.218 398 G HA3 -0.268 3.691 3.960 -0.003 0.000 0.218 398 G C 1.607 176.511 174.900 0.006 0.000 1.164 398 G CA 1.150 46.250 45.100 -0.000 0.000 0.768 398 G HN 0.314 nan 8.290 nan 0.000 0.560 399 L N -0.260 120.975 121.223 0.020 0.000 2.046 399 L HA -0.015 4.323 4.340 -0.003 0.000 0.208 399 L C 2.942 179.824 176.870 0.021 0.000 1.077 399 L CA 1.247 56.103 54.840 0.026 0.000 0.747 399 L CB -0.377 41.699 42.059 0.029 0.000 0.896 399 L HN 0.185 nan 8.230 nan 0.000 0.432 400 R N 0.278 120.785 120.500 0.012 0.000 2.081 400 R HA -0.183 4.155 4.340 -0.003 0.000 0.235 400 R C 2.305 178.612 176.300 0.011 0.000 1.131 400 R CA 1.592 57.698 56.100 0.010 0.000 0.960 400 R CB -0.156 30.145 30.300 0.003 0.000 0.856 400 R HN 0.297 nan 8.270 nan 0.000 0.436 401 M N 0.380 119.980 119.600 -0.001 0.000 2.117 401 M HA -0.177 4.301 4.480 -0.003 0.000 0.262 401 M C 2.265 178.577 176.300 0.019 0.000 1.065 401 M CA 1.595 56.890 55.300 -0.009 0.000 1.114 401 M CB -0.233 32.334 32.600 -0.055 0.000 1.361 401 M HN 0.167 nan 8.290 nan 0.000 0.408 402 L N -0.368 120.874 121.223 0.032 0.000 2.083 402 L HA -0.131 4.207 4.340 -0.003 0.000 0.209 402 L C 2.704 179.617 176.870 0.071 0.000 1.083 402 L CA 1.302 56.188 54.840 0.078 0.000 0.752 402 L CB -1.276 40.836 42.059 0.088 0.000 0.899 402 L HN 0.423 nan 8.230 nan 0.000 0.433 403 G N -0.094 108.735 108.800 0.048 0.000 2.459 403 G HA2 -0.331 3.627 3.960 -0.003 0.000 0.217 403 G HA3 -0.331 3.627 3.960 -0.003 0.000 0.217 403 G C 1.711 176.636 174.900 0.043 0.000 1.183 403 G CA 1.507 46.631 45.100 0.041 0.000 0.776 403 G HN 0.452 nan 8.290 nan 0.000 0.552 404 T N -0.313 114.266 114.554 0.042 0.000 2.759 404 T HA 0.085 4.433 4.350 -0.003 0.000 0.269 404 T C 2.553 177.294 174.700 0.068 0.000 1.042 404 T CA 1.980 64.109 62.100 0.048 0.000 1.140 404 T CB -0.484 68.410 68.868 0.045 0.000 0.864 404 T HN 0.423 nan 8.240 nan 0.000 0.455 405 A N 1.617 124.487 122.820 0.084 0.000 1.883 405 A HA -0.016 4.302 4.320 -0.003 0.000 0.217 405 A C 2.432 180.065 177.584 0.081 0.000 1.186 405 A CA 2.215 54.320 52.037 0.112 0.000 0.624 405 A CB -0.943 18.160 19.000 0.171 0.000 0.822 405 A HN 0.530 nan 8.150 nan 0.000 0.444 406 M N 0.041 119.680 119.600 0.065 0.000 2.149 406 M HA -0.152 4.326 4.480 -0.003 0.000 0.261 406 M C 1.540 177.858 176.300 0.030 0.000 1.064 406 M CA 2.298 57.622 55.300 0.040 0.000 1.102 406 M CB -0.505 32.117 32.600 0.037 0.000 1.369 406 M HN 0.504 nan 8.290 nan 0.000 0.408 407 D N -0.366 120.056 120.400 0.036 0.000 2.104 407 D HA -0.181 4.458 4.640 -0.003 0.000 0.194 407 D C 1.705 178.024 176.300 0.031 0.000 0.994 407 D CA 1.384 55.402 54.000 0.030 0.000 0.830 407 D CB 0.109 40.928 40.800 0.032 0.000 0.959 407 D HN 0.198 nan 8.370 nan 0.000 0.452 408 K N 0.077 120.506 120.400 0.048 0.000 2.167 408 K HA 0.129 4.447 4.320 -0.003 0.000 0.203 408 K C 2.070 178.679 176.600 0.016 0.000 1.052 408 K CA 0.834 57.151 56.287 0.050 0.000 0.956 408 K CB -0.460 32.101 32.500 0.101 0.000 0.735 408 K HN 0.194 nan 8.250 nan 0.000 0.451 409 A N 1.565 124.390 122.820 0.007 0.000 1.972 409 A HA -0.094 4.224 4.320 -0.003 0.000 0.219 409 A C 2.360 179.928 177.584 -0.027 0.000 1.169 409 A CA 1.958 53.979 52.037 -0.028 0.000 0.635 409 A CB -0.436 18.545 19.000 -0.031 0.000 0.810 409 A HN 0.283 nan 8.150 nan 0.000 0.446 410 A N -0.038 122.774 122.820 -0.012 0.000 1.872 410 A HA -0.105 4.213 4.320 -0.003 0.000 0.214 410 A C 1.779 179.352 177.584 -0.018 0.000 1.187 410 A CA 1.715 53.743 52.037 -0.015 0.000 0.614 410 A CB -0.544 18.452 19.000 -0.007 0.000 0.826 410 A HN 0.411 nan 8.150 nan 0.000 0.442 411 D N 0.299 120.693 120.400 -0.010 0.000 2.123 411 D HA -0.090 4.548 4.640 -0.003 0.000 0.196 411 D C 2.226 178.510 176.300 -0.026 0.000 0.992 411 D CA 1.602 55.594 54.000 -0.012 0.000 0.833 411 D CB -0.426 40.374 40.800 0.001 0.000 0.954 411 D HN 0.407 nan 8.370 nan 0.000 0.455 412 A N 0.879 123.678 122.820 -0.036 0.000 1.865 412 A HA -0.199 4.119 4.320 -0.003 0.000 0.217 412 A C 2.169 179.719 177.584 -0.057 0.000 1.191 412 A CA 1.476 53.477 52.037 -0.059 0.000 0.623 412 A CB -0.457 18.490 19.000 -0.087 0.000 0.826 412 A HN 0.138 nan 8.150 nan 0.000 0.444 413 R N -1.200 119.268 120.500 -0.052 0.000 2.148 413 R HA -0.044 4.294 4.340 -0.003 0.000 0.223 413 R C 2.127 178.400 176.300 -0.045 0.000 1.088 413 R CA 1.512 57.584 56.100 -0.048 0.000 0.985 413 R CB -0.510 29.763 30.300 -0.046 0.000 0.880 413 R HN 0.528 nan 8.270 nan 0.000 0.451 414 T N 1.021 115.552 114.554 -0.039 0.000 2.770 414 T HA -0.062 4.286 4.350 -0.003 0.000 0.263 414 T C 1.621 176.301 174.700 -0.034 0.000 1.039 414 T CA 1.013 63.093 62.100 -0.034 0.000 1.142 414 T CB 0.046 68.898 68.868 -0.027 0.000 0.868 414 T HN 0.221 nan 8.240 nan 0.000 0.435 415 K N 0.737 121.117 120.400 -0.034 0.000 2.063 415 K HA -0.021 4.297 4.320 -0.003 0.000 0.208 415 K C 2.212 178.789 176.600 -0.039 0.000 1.048 415 K CA 1.103 57.369 56.287 -0.035 0.000 0.928 415 K CB -0.370 32.108 32.500 -0.037 0.000 0.713 415 K HN 0.264 nan 8.250 nan 0.000 0.442 416 L N 0.375 121.571 121.223 -0.044 0.000 2.093 416 L HA -0.160 4.178 4.340 -0.003 0.000 0.208 416 L C 2.516 179.359 176.870 -0.046 0.000 1.085 416 L CA 1.021 55.834 54.840 -0.045 0.000 0.755 416 L CB -0.442 41.590 42.059 -0.046 0.000 0.904 416 L HN 0.196 nan 8.230 nan 0.000 0.435 417 A N -0.067 122.725 122.820 -0.047 0.000 1.940 417 A HA -0.209 4.109 4.320 -0.003 0.000 0.219 417 A C 2.384 179.942 177.584 -0.044 0.000 1.176 417 A CA 1.516 53.523 52.037 -0.050 0.000 0.631 417 A CB -0.427 18.544 19.000 -0.048 0.000 0.814 417 A HN 0.343 nan 8.150 nan 0.000 0.446 418 R N -1.402 119.076 120.500 -0.037 0.000 2.073 418 R HA -0.014 4.325 4.340 -0.003 0.000 0.229 418 R C 2.134 178.415 176.300 -0.031 0.000 1.120 418 R CA 1.211 57.293 56.100 -0.031 0.000 0.967 418 R CB -0.552 29.733 30.300 -0.026 0.000 0.862 418 R HN 0.486 nan 8.270 nan 0.000 0.436 419 L N 1.415 122.618 121.223 -0.033 0.000 1.994 419 L HA -0.133 4.205 4.340 -0.003 0.000 0.208 419 L C 2.055 178.905 176.870 -0.034 0.000 1.071 419 L CA 1.604 56.425 54.840 -0.032 0.000 0.745 419 L CB -0.529 41.510 42.059 -0.034 0.000 0.892 419 L HN 0.094 nan 8.230 nan 0.000 0.431 420 L N -0.362 120.835 121.223 -0.043 0.000 2.051 420 L HA -0.287 4.052 4.340 -0.003 0.000 0.214 420 L C 2.657 179.498 176.870 -0.049 0.000 1.076 420 L CA 1.469 56.277 54.840 -0.053 0.000 0.758 420 L CB -0.993 41.019 42.059 -0.079 0.000 0.890 420 L HN 0.435 nan 8.230 nan 0.000 0.433 421 A N -0.144 122.650 122.820 -0.043 0.000 1.933 421 A HA -0.209 4.109 4.320 -0.003 0.000 0.218 421 A C 2.389 179.960 177.584 -0.021 0.000 1.175 421 A CA 2.078 54.096 52.037 -0.031 0.000 0.628 421 A CB -0.976 18.008 19.000 -0.027 0.000 0.814 421 A HN 0.540 nan 8.150 nan 0.000 0.444 422 T N -2.728 111.814 114.554 -0.021 0.000 3.051 422 T HA 0.001 4.349 4.350 -0.003 0.000 0.269 422 T C 1.053 175.745 174.700 -0.013 0.000 1.127 422 T CA 1.140 63.231 62.100 -0.016 0.000 1.107 422 T CB -0.126 68.732 68.868 -0.016 0.000 0.898 422 T HN 0.308 nan 8.240 nan 0.000 0.517 423 K N 1.078 121.469 120.400 -0.016 0.000 2.437 423 K HA 0.359 4.677 4.320 -0.003 0.000 0.205 423 K C 1.320 177.917 176.600 -0.005 0.000 1.026 423 K CA 0.278 56.558 56.287 -0.010 0.000 1.153 423 K CB 0.085 32.577 32.500 -0.013 0.000 0.863 423 K HN 0.494 nan 8.250 nan 0.000 0.502 424 G N 2.070 110.867 108.800 -0.005 0.000 2.249 424 G HA2 -0.259 3.699 3.960 -0.003 0.000 0.273 424 G HA3 -0.259 3.699 3.960 -0.003 0.000 0.273 424 G C -0.006 174.899 174.900 0.010 0.000 1.036 424 G CA 0.006 45.109 45.100 0.004 0.000 0.824 424 G HN 0.377 nan 8.290 nan 0.000 0.504 425 I N 1.160 121.719 120.570 -0.019 0.000 2.354 425 I HA 0.364 4.532 4.170 -0.003 0.000 0.286 425 I C 1.187 177.250 176.117 -0.090 0.000 1.007 425 I CA 0.044 61.309 61.300 -0.058 0.000 1.167 425 I CB 1.645 39.568 38.000 -0.129 0.000 1.320 425 I HN 0.213 nan 8.210 nan 0.000 0.458 426 T N 0.679 115.214 114.554 -0.032 0.000 3.132 426 T HA 0.171 4.519 4.350 -0.003 0.000 0.274 426 T C 0.431 175.136 174.700 0.008 0.000 1.011 426 T CA -0.268 61.820 62.100 -0.020 0.000 0.899 426 T CB -0.324 68.553 68.868 0.015 0.000 1.089 426 T HN 0.582 nan 8.240 nan 0.000 0.543 427 H N -0.234 118.830 119.070 -0.010 0.000 2.544 427 H HA 0.560 5.114 4.556 -0.003 0.000 0.342 427 H C -0.451 174.870 175.328 -0.013 0.000 1.185 427 H CA -0.719 55.322 56.048 -0.012 0.000 1.264 427 H CB 1.324 31.081 29.762 -0.010 0.000 1.607 427 H HN 0.290 nan 8.280 nan 0.000 0.550 428 E N 1.335 121.580 120.200 0.075 0.000 2.414 428 E HA 0.029 4.378 4.350 -0.003 0.000 0.263 428 E C -0.115 176.520 176.600 0.058 0.000 1.000 428 E CA -0.606 55.803 56.400 0.015 0.000 0.914 428 E CB 0.435 30.147 29.700 0.019 0.000 0.948 428 E HN 0.331 nan 8.360 nan 0.000 0.444 429 I N 4.693 125.264 120.570 0.001 0.000 2.471 429 I HA 0.005 4.173 4.170 -0.003 0.000 0.286 429 I C 0.527 176.694 176.117 0.083 0.000 1.079 429 I CA 0.029 61.357 61.300 0.045 0.000 1.398 429 I CB 0.634 38.663 38.000 0.048 0.000 1.403 429 I HN 0.563 nan 8.210 nan 0.000 0.530 430 Q N 4.782 124.625 119.800 0.071 0.000 2.327 430 Q HA 0.365 4.703 4.340 -0.003 0.000 0.254 430 Q C -0.364 175.570 176.000 -0.110 0.000 0.952 430 Q CA -0.523 55.285 55.803 0.009 0.000 0.884 430 Q CB 1.973 30.714 28.738 0.004 0.000 1.224 430 Q HN 0.303 nan 8.270 nan 0.000 0.422 431 I N 3.960 124.429 120.570 -0.169 0.000 2.392 431 I HA 0.312 4.480 4.170 -0.003 0.000 0.295 431 I C -1.804 174.091 176.117 -0.370 0.000 0.985 431 I CA -2.844 58.204 61.300 -0.420 0.000 1.221 431 I CB 0.386 38.187 38.000 -0.331 0.000 1.366 431 I HN 0.361 nan 8.210 nan 0.000 0.467 432 P HA 0.039 nan 4.420 nan 0.000 0.269 432 P C -0.495 176.698 177.300 -0.179 0.000 1.217 432 P CA -0.298 62.642 63.100 -0.267 0.000 0.783 432 P CB 0.374 31.934 31.700 -0.233 0.000 0.898 433 D N 1.489 121.829 120.400 -0.101 0.000 2.382 433 D HA 0.017 4.656 4.640 -0.003 0.000 0.259 433 D C 0.337 176.610 176.300 -0.046 0.000 1.224 433 D CA 0.043 54.005 54.000 -0.064 0.000 0.894 433 D CB -0.211 40.565 40.800 -0.041 0.000 1.127 433 D HN 0.347 nan 8.370 nan 0.000 0.487 434 I N 1.048 121.593 120.570 -0.042 0.000 3.424 434 I HA 0.181 4.350 4.170 -0.003 0.000 0.339 434 I C 0.804 176.916 176.117 -0.008 0.000 1.549 434 I CA -0.532 60.760 61.300 -0.014 0.000 1.049 434 I CB 0.189 38.187 38.000 -0.004 0.000 1.439 434 I HN 0.141 nan 8.210 nan 0.000 0.500 435 S N 0.120 115.815 115.700 -0.009 0.000 2.489 435 S HA 0.012 4.480 4.470 -0.003 0.000 0.228 435 S C 1.104 175.708 174.600 0.007 0.000 0.995 435 S CA 0.721 58.919 58.200 -0.003 0.000 0.934 435 S CB -0.623 62.574 63.200 -0.006 0.000 0.771 435 S HN 0.736 nan 8.310 nan 0.000 0.522 436 T N -1.806 112.754 114.554 0.011 0.000 2.916 436 T HA 0.488 4.836 4.350 -0.003 0.000 0.292 436 T C 0.455 175.172 174.700 0.029 0.000 1.055 436 T CA -0.953 61.158 62.100 0.019 0.000 1.009 436 T CB 2.191 71.069 68.868 0.016 0.000 1.118 436 T HN 0.016 nan 8.240 nan 0.000 0.497 437 K N 0.688 121.111 120.400 0.039 0.000 2.015 437 K HA -0.274 4.045 4.320 -0.003 0.000 0.216 437 K C 1.618 178.244 176.600 0.043 0.000 1.052 437 K CA 2.477 58.795 56.287 0.051 0.000 0.937 437 K CB -0.396 32.140 32.500 0.059 0.000 0.719 437 K HN 0.709 nan 8.250 nan 0.000 0.446 438 E N 0.697 120.917 120.200 0.033 0.000 2.097 438 E HA -0.185 4.163 4.350 -0.003 0.000 0.196 438 E C 1.979 178.595 176.600 0.027 0.000 1.000 438 E CA 1.836 58.253 56.400 0.027 0.000 0.804 438 E CB -0.030 29.682 29.700 0.019 0.000 0.740 438 E HN 0.398 nan 8.360 nan 0.000 0.454 439 K N -0.157 120.257 120.400 0.024 0.000 2.116 439 K HA 0.108 4.426 4.320 -0.003 0.000 0.203 439 K C 2.131 178.750 176.600 0.032 0.000 1.052 439 K CA 0.830 57.130 56.287 0.021 0.000 0.952 439 K CB -0.052 32.454 32.500 0.011 0.000 0.729 439 K HN 0.115 nan 8.250 nan 0.000 0.446 440 A N 1.659 124.502 122.820 0.040 0.000 1.858 440 A HA -0.253 4.065 4.320 -0.003 0.000 0.216 440 A C 2.107 179.730 177.584 0.066 0.000 1.190 440 A CA 1.461 53.533 52.037 0.059 0.000 0.617 440 A CB -0.571 18.463 19.000 0.057 0.000 0.827 440 A HN 0.267 nan 8.150 nan 0.000 0.443 441 Q N -1.129 118.705 119.800 0.057 0.000 2.030 441 Q HA -0.259 4.080 4.340 -0.003 0.000 0.204 441 Q C 2.444 178.473 176.000 0.048 0.000 0.986 441 Q CA 1.673 57.509 55.803 0.054 0.000 0.843 441 Q CB -0.262 28.504 28.738 0.047 0.000 0.904 441 Q HN 0.755 nan 8.270 nan 0.000 0.420 442 Q N 0.493 120.317 119.800 0.040 0.000 2.112 442 Q HA -0.217 4.122 4.340 -0.003 0.000 0.206 442 Q C 1.863 177.892 176.000 0.047 0.000 0.987 442 Q CA 1.910 57.734 55.803 0.036 0.000 0.858 442 Q CB -0.203 28.551 28.738 0.027 0.000 0.905 442 Q HN 0.392 nan 8.270 nan 0.000 0.420 443 A N 1.019 123.875 122.820 0.060 0.000 2.067 443 A HA -0.076 4.242 4.320 -0.003 0.000 0.219 443 A C 1.917 179.569 177.584 0.113 0.000 1.158 443 A CA 1.198 53.286 52.037 0.086 0.000 0.661 443 A CB -0.594 18.466 19.000 0.101 0.000 0.801 443 A HN 0.598 nan 8.150 nan 0.000 0.452 444 I N -5.421 115.204 120.570 0.091 0.000 3.928 444 I HA 0.522 4.690 4.170 -0.003 0.000 0.335 444 I C 1.058 177.207 176.117 0.053 0.000 1.325 444 I CA 0.544 61.888 61.300 0.072 0.000 1.107 444 I CB 0.099 38.130 38.000 0.051 0.000 1.014 444 I HN 0.275 nan 8.210 nan 0.000 0.400 445 G N 1.660 110.490 108.800 0.050 0.000 2.179 445 G HA2 -0.180 3.778 3.960 -0.003 0.000 0.220 445 G HA3 -0.180 3.778 3.960 -0.003 0.000 0.220 445 G C -0.008 174.910 174.900 0.031 0.000 0.990 445 G CA -0.257 44.866 45.100 0.038 0.000 0.646 445 G HN 0.329 nan 8.290 nan 0.000 0.517 446 L N 0.952 122.194 121.223 0.031 0.000 2.397 446 L HA 0.361 4.699 4.340 -0.003 0.000 0.271 446 L C 0.492 177.373 176.870 0.018 0.000 1.148 446 L CA -0.665 54.189 54.840 0.022 0.000 0.825 446 L CB 0.904 42.977 42.059 0.024 0.000 1.117 446 L HN 0.146 nan 8.230 nan 0.000 0.456 447 N N 3.682 122.389 118.700 0.012 0.000 2.949 447 N HA 0.107 4.845 4.740 -0.003 0.000 0.243 447 N C 0.676 176.190 175.510 0.006 0.000 1.113 447 N CA -0.351 52.705 53.050 0.010 0.000 0.980 447 N CB 0.762 39.254 38.487 0.009 0.000 1.256 447 N HN 0.552 nan 8.380 nan 0.000 0.508 448 M N 0.610 120.215 119.600 0.009 0.000 2.159 448 M HA -0.128 4.350 4.480 -0.003 0.000 0.263 448 M C 1.771 178.074 176.300 0.004 0.000 1.063 448 M CA 1.179 56.482 55.300 0.006 0.000 1.110 448 M CB -0.786 31.821 32.600 0.011 0.000 1.374 448 M HN 0.629 nan 8.290 nan 0.000 0.411 449 E N 0.242 120.446 120.200 0.006 0.000 2.085 449 E HA -0.270 4.078 4.350 -0.003 0.000 0.194 449 E C 2.057 178.660 176.600 0.005 0.000 0.994 449 E CA 1.583 57.986 56.400 0.006 0.000 0.801 449 E CB -0.143 29.561 29.700 0.007 0.000 0.743 449 E HN 0.636 nan 8.360 nan 0.000 0.453 450 Q N 0.554 120.356 119.800 0.005 0.000 2.020 450 Q HA -0.185 4.154 4.340 -0.003 0.000 0.202 450 Q C 2.350 178.350 176.000 0.000 0.000 0.982 450 Q CA 1.787 57.592 55.803 0.004 0.000 0.838 450 Q CB -0.209 28.532 28.738 0.004 0.000 0.899 450 Q HN 0.439 nan 8.270 nan 0.000 0.423 451 I N 0.937 121.503 120.570 -0.006 0.000 2.194 451 I HA -0.337 3.832 4.170 -0.003 0.000 0.246 451 I C 2.486 178.595 176.117 -0.014 0.000 1.093 451 I CA 1.651 62.941 61.300 -0.017 0.000 1.355 451 I CB -0.191 37.795 38.000 -0.024 0.000 1.046 451 I HN 0.200 nan 8.210 nan 0.000 0.413 452 K N 0.487 120.883 120.400 -0.005 0.000 2.057 452 K HA -0.092 4.226 4.320 -0.003 0.000 0.206 452 K C 2.300 178.907 176.600 0.011 0.000 1.050 452 K CA 1.327 57.615 56.287 0.001 0.000 0.935 452 K CB -0.272 32.229 32.500 0.002 0.000 0.715 452 K HN 0.311 nan 8.250 nan 0.000 0.439 453 A N 1.932 124.759 122.820 0.012 0.000 1.883 453 A HA -0.247 4.072 4.320 -0.003 0.000 0.217 453 A C 1.900 179.501 177.584 0.028 0.000 1.186 453 A CA 1.731 53.779 52.037 0.017 0.000 0.624 453 A CB -0.475 18.533 19.000 0.014 0.000 0.822 453 A HN 0.327 nan 8.150 nan 0.000 0.444 454 E N -0.753 119.461 120.200 0.024 0.000 2.110 454 E HA -0.221 4.127 4.350 -0.003 0.000 0.193 454 E C 2.067 178.705 176.600 0.063 0.000 0.988 454 E CA 1.415 57.836 56.400 0.035 0.000 0.804 454 E CB -0.118 29.589 29.700 0.012 0.000 0.745 454 E HN 0.533 nan 8.360 nan 0.000 0.458 455 K N 1.272 121.699 120.400 0.045 0.000 2.062 455 K HA -0.187 4.131 4.320 -0.003 0.000 0.205 455 K C 2.161 178.845 176.600 0.139 0.000 1.051 455 K CA 1.258 57.592 56.287 0.079 0.000 0.941 455 K CB -0.091 32.422 32.500 0.021 0.000 0.719 455 K HN -0.101 nan 8.250 nan 0.000 0.440 456 Q N 1.205 121.052 119.800 0.078 0.000 2.030 456 Q HA -0.207 4.131 4.340 -0.003 0.000 0.204 456 Q C 1.621 177.653 176.000 0.052 0.000 0.986 456 Q CA 2.454 58.291 55.803 0.057 0.000 0.843 456 Q CB -0.846 27.911 28.738 0.031 0.000 0.904 456 Q HN 0.428 nan 8.270 nan 0.000 0.420 457 D N -1.021 119.413 120.400 0.057 0.000 2.116 457 D HA -0.211 4.427 4.640 -0.003 0.000 0.193 457 D C 1.647 177.973 176.300 0.044 0.000 0.998 457 D CA 1.499 55.525 54.000 0.042 0.000 0.836 457 D CB -0.474 40.356 40.800 0.050 0.000 0.951 457 D HN 0.391 nan 8.370 nan 0.000 0.449 458 F N 0.484 120.409 119.950 -0.042 0.000 2.134 458 F HA -0.036 4.490 4.527 -0.002 0.000 0.299 458 F C 2.070 177.806 175.800 -0.108 0.000 1.097 458 F CA 1.183 59.140 58.000 -0.071 0.000 1.264 458 F CB -0.225 38.750 39.000 -0.041 0.000 1.001 458 F HN -0.008 nan 8.300 nan 0.000 0.479 459 I N 0.403 120.917 120.570 -0.094 0.000 2.252 459 I HA -0.268 3.900 4.170 -0.003 0.000 0.245 459 I C 2.310 178.302 176.117 -0.209 0.000 1.102 459 I CA 1.322 62.511 61.300 -0.184 0.000 1.385 459 I CB -0.472 37.537 38.000 0.015 0.000 1.064 459 I HN 0.090 nan 8.210 nan 0.000 0.414 460 K N 0.127 120.450 120.400 -0.129 0.000 2.025 460 K HA -0.161 4.157 4.320 -0.003 0.000 0.207 460 K C 2.166 178.676 176.600 -0.148 0.000 1.049 460 K CA 2.134 58.358 56.287 -0.105 0.000 0.933 460 K CB -0.267 32.200 32.500 -0.055 0.000 0.714 460 K HN 0.472 nan 8.250 nan 0.000 0.438 461 T N -2.237 112.203 114.554 -0.189 0.000 3.033 461 T HA 0.052 4.401 4.350 -0.003 0.000 0.248 461 T C 2.033 176.554 174.700 -0.298 0.000 1.040 461 T CA 0.209 62.198 62.100 -0.186 0.000 1.133 461 T CB -0.088 68.709 68.868 -0.120 0.000 0.895 461 T HN -0.103 nan 8.240 nan 0.000 0.465 462 V N 2.089 121.687 119.914 -0.526 0.000 2.379 462 V HA 0.025 4.143 4.120 -0.003 0.000 0.243 462 V C 2.730 178.265 176.094 -0.931 0.000 1.035 462 V CA 0.757 62.587 62.300 -0.784 0.000 1.035 462 V CB -0.571 30.552 31.823 -1.166 0.000 0.673 462 V HN 0.353 nan 8.190 nan 0.000 0.457 463 I N 0.576 120.609 120.570 -0.896 0.000 2.113 463 I HA -0.173 3.996 4.170 -0.003 0.000 0.242 463 I C 0.146 176.133 176.117 -0.217 0.000 1.064 463 I CA 1.998 62.974 61.300 -0.540 0.000 1.320 463 I CB -2.837 34.988 38.000 -0.293 0.000 1.028 463 I HN 0.327 nan 8.210 nan 0.000 0.406 464 P HA -0.162 nan 4.420 nan 0.000 0.216 464 P C 1.792 179.073 177.300 -0.033 0.000 1.150 464 P CA 1.442 64.499 63.100 -0.072 0.000 0.837 464 P CB -0.118 31.535 31.700 -0.080 0.000 0.786 465 Q N -2.001 117.753 119.800 -0.078 0.000 2.124 465 Q HA -0.183 4.156 4.340 -0.003 0.000 0.202 465 Q C 2.018 178.112 176.000 0.155 0.000 0.977 465 Q CA 1.230 57.036 55.803 0.005 0.000 0.850 465 Q CB -0.543 28.174 28.738 -0.034 0.000 0.901 465 Q HN 0.314 nan 8.270 nan 0.000 0.429 466 W N 1.637 122.897 121.300 -0.067 0.000 2.354 466 W HA -0.125 4.533 4.660 -0.004 0.000 0.315 466 W C 1.957 178.441 176.519 -0.059 0.000 1.206 466 W CA 0.834 58.139 57.345 -0.067 0.000 1.290 466 W CB -0.766 28.651 29.460 -0.071 0.000 1.152 466 W HN 0.242 nan 8.180 nan 0.000 0.489 467 E N -0.228 120.096 120.200 0.205 0.000 2.110 467 E HA -0.240 4.108 4.350 -0.003 0.000 0.193 467 E C 1.941 178.578 176.600 0.062 0.000 0.988 467 E CA 1.457 57.920 56.400 0.106 0.000 0.804 467 E CB -0.382 29.368 29.700 0.082 0.000 0.745 467 E HN 0.407 nan 8.360 nan 0.000 0.458 468 E N 1.099 121.334 120.200 0.058 0.000 2.077 468 E HA -0.261 4.087 4.350 -0.003 0.000 0.193 468 E C 2.196 178.813 176.600 0.029 0.000 0.989 468 E CA 1.040 57.460 56.400 0.034 0.000 0.800 468 E CB 0.036 29.751 29.700 0.026 0.000 0.746 468 E HN 0.213 nan 8.360 nan 0.000 0.452 469 Q N -0.111 119.715 119.800 0.045 0.000 2.119 469 Q HA -0.144 4.194 4.340 -0.003 0.000 0.201 469 Q C 1.962 177.954 176.000 -0.012 0.000 0.972 469 Q CA 1.355 57.170 55.803 0.019 0.000 0.847 469 Q CB -0.113 28.643 28.738 0.030 0.000 0.903 469 Q HN 0.315 nan 8.270 nan 0.000 0.433 470 A N 1.051 123.863 122.820 -0.014 0.000 1.929 470 A HA -0.131 4.187 4.320 -0.003 0.000 0.216 470 A C 2.040 179.607 177.584 -0.028 0.000 1.176 470 A CA 0.944 52.956 52.037 -0.041 0.000 0.628 470 A CB -0.335 18.635 19.000 -0.051 0.000 0.816 470 A HN 0.316 nan 8.150 nan 0.000 0.444 471 R N -0.274 120.221 120.500 -0.009 0.000 2.075 471 R HA -0.175 4.163 4.340 -0.003 0.000 0.230 471 R C 2.200 178.491 176.300 -0.015 0.000 1.140 471 R CA 1.625 57.719 56.100 -0.009 0.000 0.928 471 R CB -0.637 29.663 30.300 0.001 0.000 0.834 471 R HN 0.431 nan 8.270 nan 0.000 0.429 472 K N 1.064 121.457 120.400 -0.010 0.000 2.137 472 K HA -0.200 4.118 4.320 -0.003 0.000 0.216 472 K C 1.254 177.840 176.600 -0.022 0.000 1.052 472 K CA 1.962 58.241 56.287 -0.013 0.000 0.939 472 K CB -0.189 32.306 32.500 -0.009 0.000 0.724 472 K HN 0.152 nan 8.250 nan 0.000 0.465 473 N N -0.959 117.722 118.700 -0.030 0.000 2.276 473 N HA 0.114 4.852 4.740 -0.003 0.000 0.212 473 N C 0.422 175.907 175.510 -0.043 0.000 1.127 473 N CA 0.865 53.892 53.050 -0.039 0.000 0.834 473 N CB 0.890 39.347 38.487 -0.051 0.000 1.014 473 N HN 0.456 nan 8.380 nan 0.000 0.491 474 G N 0.888 109.666 108.800 -0.037 0.000 2.175 474 G HA2 -0.296 3.662 3.960 -0.003 0.000 0.265 474 G HA3 -0.296 3.662 3.960 -0.003 0.000 0.265 474 G C 0.924 175.797 174.900 -0.045 0.000 0.979 474 G CA 0.466 45.543 45.100 -0.039 0.000 0.663 474 G HN 0.409 nan 8.290 nan 0.000 0.533 475 L N -1.375 119.817 121.223 -0.051 0.000 2.313 475 L HA 0.371 4.709 4.340 -0.003 0.000 0.214 475 L C 1.030 177.873 176.870 -0.044 0.000 1.119 475 L CA 0.647 55.451 54.840 -0.060 0.000 0.809 475 L CB 0.111 42.120 42.059 -0.084 0.000 0.933 475 L HN 0.327 nan 8.230 nan 0.000 0.449 476 L N -0.423 120.782 121.223 -0.029 0.000 2.491 476 L HA 0.354 4.692 4.340 -0.003 0.000 0.267 476 L C 0.340 177.208 176.870 -0.002 0.000 0.971 476 L CA -0.500 54.334 54.840 -0.009 0.000 0.857 476 L CB 1.523 43.581 42.059 -0.001 0.000 1.226 476 L HN 0.039 nan 8.230 nan 0.000 0.408 477 S N 0.000 115.701 115.700 0.002 0.000 2.498 477 S HA 0.000 4.468 4.470 -0.003 0.000 0.327 477 S CA 0.000 58.201 58.200 0.001 0.000 1.107 477 S CB 0.000 63.199 63.200 -0.001 0.000 0.593 477 S HN 0.000 nan 8.310 nan 0.000 0.517