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 1rw3_1_A DATA FIRST_RESID 24 DATA SEQUENCE TWLSDFPQAW AETGGMGLAV RQAPLIIPLK ATSTPVSIKQ YPMSQEARLG DATA SEQUENCE IKPHIQRLLD QGILVPCQSP WNTPLLPVKK PGTNDYRPVQ DLREVNKRVE DATA SEQUENCE DIHPTVPNPY NLLSGLPPSH QWYTVLDLKD AFFCLRLHPT SQPLFAFEWR DATA SEQUENCE DPEMGISGQL TWTRLPQGFK NSPTLFDEAL HRDLADFRIQ HPDLILLQYV DATA SEQUENCE DDLLLAATSE LDCQQGTRAL LQTLGNLGYR ASAKKAQICQ KQVKYLGYLL DATA SEQUENCE KEGQRWLTEA RKETVMGQPT PKTPRQLREF LGTAGFCRLW IPGFAEMAAP DATA SEQUENCE LYPXXXXXXX XNWGPDQQKA YQEIKQALLT APALGLPDLT KPFELFVDEK DATA SEQUENCE QGYAKGVLTQ KLGPWRRPVA YLSKKLDPVA AGWPPCLRMV AAIAVLTKDA DATA SEQUENCE GKLTMGQPLV IKAPHAVEAL VKQPPDRWLS NARMTHYQAL LLDTDRVQFG DATA SEQUENCE P 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 24 T HA 0.000 nan 4.350 nan 0.000 0.228 24 T C 0.000 174.767 174.700 0.112 0.000 1.109 24 T CA 0.000 62.133 62.100 0.055 0.000 1.349 24 T CB 0.000 68.833 68.868 -0.059 0.000 0.612 25 W N 1.343 122.761 121.300 0.195 0.000 2.494 25 W HA 0.434 5.094 4.660 0.000 0.000 0.286 25 W C 2.085 178.948 176.519 0.574 0.000 1.218 25 W CA 0.500 58.107 57.345 0.437 0.000 1.313 25 W CB -0.313 29.430 29.460 0.471 0.000 1.105 25 W HN 0.287 nan 8.180 nan 0.000 0.561 26 L N 0.070 121.567 121.223 0.458 0.000 2.129 26 L HA -0.278 4.062 4.340 0.000 0.000 0.212 26 L C 2.499 179.596 176.870 0.379 0.000 1.087 26 L CA 1.921 56.921 54.840 0.268 0.000 0.757 26 L CB -0.472 41.538 42.059 -0.082 0.000 0.896 26 L HN 0.018 nan 8.230 nan 0.000 0.434 27 S N -0.292 115.568 115.700 0.267 0.000 2.341 27 S HA -0.170 4.300 4.470 0.000 0.000 0.216 27 S C 1.319 175.992 174.600 0.121 0.000 1.034 27 S CA 1.321 59.616 58.200 0.158 0.000 0.964 27 S CB -0.269 62.976 63.200 0.076 0.000 0.882 27 S HN 0.564 nan 8.310 nan 0.000 0.469 28 D N 0.019 120.474 120.400 0.091 0.000 2.403 28 D HA 0.055 4.695 4.640 0.000 0.000 0.227 28 D C -0.569 175.358 176.300 -0.622 0.000 0.995 28 D CA 0.704 54.574 54.000 -0.218 0.000 0.928 28 D CB -0.055 40.603 40.800 -0.237 0.000 0.887 28 D HN 0.355 nan 8.370 nan 0.000 0.529 29 F N -1.762 118.341 119.950 0.255 0.000 2.824 29 F HA 0.248 4.775 4.527 0.000 0.000 0.368 29 F C -1.976 173.928 175.800 0.173 0.000 1.398 29 F CA -1.717 56.392 58.000 0.181 0.000 1.142 29 F CB 1.486 40.574 39.000 0.147 0.000 1.997 29 F HN -0.200 nan 8.300 nan 0.000 0.598 30 P HA -0.279 nan 4.420 nan 0.000 0.214 30 P C 1.847 179.259 177.300 0.185 0.000 1.172 30 P CA 1.949 65.177 63.100 0.212 0.000 0.925 30 P CB 0.180 31.951 31.700 0.119 0.000 0.793 31 Q N -0.411 119.461 119.800 0.120 0.000 2.437 31 Q HA -0.036 4.304 4.340 0.000 0.000 0.210 31 Q C 1.835 177.851 176.000 0.026 0.000 0.972 31 Q CA 1.811 57.664 55.803 0.082 0.000 0.903 31 Q CB -1.295 27.485 28.738 0.069 0.000 0.967 31 Q HN 0.161 nan 8.270 nan 0.000 0.486 32 A N 1.046 123.823 122.820 -0.071 0.000 1.845 32 A HA -0.048 4.272 4.320 0.000 0.000 0.215 32 A C 0.580 177.955 177.584 -0.348 0.000 1.195 32 A CA 0.735 52.562 52.037 -0.350 0.000 0.616 32 A CB -0.864 17.688 19.000 -0.746 0.000 0.832 32 A HN 0.464 nan 8.150 nan 0.000 0.443 33 W N -1.919 119.452 121.300 0.118 0.000 2.184 33 W HA 0.517 5.177 4.660 0.000 0.000 0.338 33 W C 1.343 177.908 176.519 0.076 0.000 1.257 33 W CA -0.400 56.996 57.345 0.085 0.000 1.243 33 W CB 0.785 30.298 29.460 0.089 0.000 1.122 33 W HN 0.263 nan 8.180 nan 0.000 0.585 34 A N 1.098 124.095 122.820 0.294 0.000 2.014 34 A HA -0.156 4.164 4.320 0.000 0.000 0.218 34 A C 1.812 179.494 177.584 0.164 0.000 1.163 34 A CA 1.113 53.258 52.037 0.181 0.000 0.652 34 A CB -0.430 18.653 19.000 0.138 0.000 0.808 34 A HN 0.717 nan 8.150 nan 0.000 0.449 35 E N 0.384 120.698 120.200 0.190 0.000 2.338 35 E HA -0.128 4.222 4.350 0.000 0.000 0.197 35 E C 1.415 178.097 176.600 0.137 0.000 1.007 35 E CA 1.660 58.139 56.400 0.132 0.000 0.849 35 E CB -0.657 29.100 29.700 0.095 0.000 0.774 35 E HN 0.768 nan 8.360 nan 0.000 0.506 36 T N -4.194 110.473 114.554 0.189 0.000 3.048 36 T HA 0.207 4.557 4.350 0.000 0.000 0.254 36 T C 1.946 176.733 174.700 0.144 0.000 0.942 36 T CA 0.306 62.505 62.100 0.165 0.000 0.931 36 T CB -0.307 68.687 68.868 0.210 0.000 1.220 36 T HN 0.129 nan 8.240 nan 0.000 0.503 37 G N 1.335 110.231 108.800 0.160 0.000 2.598 37 G HA2 0.412 4.372 3.960 0.000 0.000 0.215 37 G HA3 0.412 4.372 3.960 0.000 0.000 0.215 37 G C 1.151 176.103 174.900 0.087 0.000 1.131 37 G CA 0.349 45.517 45.100 0.113 0.000 0.785 37 G HN 1.179 nan 8.290 nan 0.000 0.539 38 G N -0.430 108.424 108.800 0.090 0.000 2.488 38 G HA2 -0.094 3.866 3.960 0.000 0.000 0.237 38 G HA3 -0.094 3.866 3.960 0.000 0.000 0.237 38 G C -0.065 174.875 174.900 0.067 0.000 1.209 38 G CA 0.215 45.356 45.100 0.068 0.000 0.929 38 G HN 0.829 nan 8.290 nan 0.000 0.578 39 M N 2.366 121.996 119.600 0.051 0.000 2.129 39 M HA 0.650 5.130 4.480 0.000 0.000 0.348 39 M C 0.905 177.235 176.300 0.049 0.000 1.116 39 M CA 0.356 55.688 55.300 0.052 0.000 1.022 39 M CB 0.823 33.440 32.600 0.027 0.000 1.599 39 M HN 1.626 nan 8.290 nan 0.000 0.449 40 G N 4.401 113.240 108.800 0.066 0.000 2.559 40 G HA2 0.422 4.382 3.960 0.000 0.000 0.235 40 G HA3 0.422 4.382 3.960 0.000 0.000 0.235 40 G C -1.021 173.887 174.900 0.014 0.000 1.266 40 G CA -0.450 44.673 45.100 0.037 0.000 0.847 40 G HN 0.949 nan 8.290 nan 0.000 0.583 41 L N 1.184 122.372 121.223 -0.058 0.000 2.572 41 L HA 0.431 4.771 4.340 0.000 0.000 0.249 41 L C 0.551 177.342 176.870 -0.132 0.000 1.114 41 L CA -0.847 53.960 54.840 -0.054 0.000 0.933 41 L CB 0.125 42.178 42.059 -0.011 0.000 1.131 41 L HN 0.840 nan 8.230 nan 0.000 0.507 42 A N 2.186 124.840 122.820 -0.277 0.000 2.519 42 A HA 0.157 4.477 4.320 0.000 0.000 0.275 42 A C 1.306 178.829 177.584 -0.101 0.000 1.082 42 A CA 0.708 52.547 52.037 -0.331 0.000 0.841 42 A CB -0.099 18.674 19.000 -0.379 0.000 0.984 42 A HN 0.726 nan 8.150 nan 0.000 0.531 43 V N 2.659 122.538 119.914 -0.058 0.000 2.515 43 V HA -0.161 3.959 4.120 0.000 0.000 0.250 43 V C 2.333 178.436 176.094 0.016 0.000 1.058 43 V CA 1.633 63.929 62.300 -0.006 0.000 1.064 43 V CB -0.895 30.933 31.823 0.008 0.000 0.675 43 V HN 0.838 nan 8.190 nan 0.000 0.461 44 R N 0.067 120.585 120.500 0.029 0.000 2.148 44 R HA 0.060 4.400 4.340 0.000 0.000 0.223 44 R C 0.737 177.064 176.300 0.045 0.000 1.088 44 R CA 0.562 56.691 56.100 0.047 0.000 0.985 44 R CB -0.096 30.248 30.300 0.073 0.000 0.880 44 R HN 0.561 nan 8.270 nan 0.000 0.451 45 Q N 0.193 120.017 119.800 0.040 0.000 2.274 45 Q HA 0.373 4.713 4.340 0.000 0.000 0.256 45 Q C -0.494 175.533 176.000 0.045 0.000 0.927 45 Q CA -0.245 55.585 55.803 0.046 0.000 0.939 45 Q CB 1.821 30.592 28.738 0.056 0.000 1.201 45 Q HN 0.066 nan 8.270 nan 0.000 0.426 46 A N 4.567 127.415 122.820 0.047 0.000 2.272 46 A HA 0.627 4.947 4.320 0.000 0.000 0.275 46 A C -2.082 175.546 177.584 0.074 0.000 1.096 46 A CA -1.226 50.844 52.037 0.055 0.000 0.822 46 A CB -0.268 18.758 19.000 0.043 0.000 1.088 46 A HN 0.444 nan 8.150 nan 0.000 0.495 47 P HA 0.380 nan 4.420 nan 0.000 0.269 47 P C -1.141 176.234 177.300 0.124 0.000 1.215 47 P CA 0.112 63.298 63.100 0.143 0.000 0.780 47 P CB 0.357 32.190 31.700 0.220 0.000 0.898 48 L N 0.308 121.616 121.223 0.142 0.000 2.354 48 L HA 0.685 5.026 4.340 0.000 0.000 0.264 48 L C -0.557 176.391 176.870 0.131 0.000 1.008 48 L CA -0.823 54.079 54.840 0.104 0.000 0.819 48 L CB 0.641 42.754 42.059 0.090 0.000 1.339 48 L HN 0.058 nan 8.230 nan 0.000 0.420 49 I N 2.562 123.174 120.570 0.070 0.000 2.499 49 I HA 0.426 4.596 4.170 0.000 0.000 0.296 49 I C -0.401 175.767 176.117 0.084 0.000 0.992 49 I CA -0.229 61.113 61.300 0.069 0.000 1.297 49 I CB 1.409 39.412 38.000 0.005 0.000 1.410 49 I HN 0.413 nan 8.210 nan 0.000 0.507 50 I N 7.623 128.239 120.570 0.076 0.000 2.428 50 I HA 0.316 4.486 4.170 0.000 0.000 0.279 50 I C -2.332 173.815 176.117 0.051 0.000 1.040 50 I CA -2.225 59.131 61.300 0.093 0.000 1.171 50 I CB 0.425 38.451 38.000 0.043 0.000 1.312 50 I HN 0.241 nan 8.210 nan 0.000 0.470 51 P HA 0.319 nan 4.420 nan 0.000 0.276 51 P C -0.055 177.279 177.300 0.057 0.000 1.253 51 P CA -0.003 63.127 63.100 0.050 0.000 0.766 51 P CB 0.802 32.529 31.700 0.046 0.000 0.845 52 L N 2.770 124.020 121.223 0.046 0.000 2.488 52 L HA 0.392 4.732 4.340 0.000 0.000 0.249 52 L C 1.023 177.933 176.870 0.067 0.000 1.151 52 L CA -0.904 53.972 54.840 0.061 0.000 0.806 52 L CB 0.397 42.503 42.059 0.079 0.000 1.261 52 L HN 0.204 nan 8.230 nan 0.000 0.484 53 K N -0.082 120.364 120.400 0.076 0.000 2.185 53 K HA 0.306 4.626 4.320 0.000 0.000 0.271 53 K C 0.721 177.359 176.600 0.062 0.000 1.013 53 K CA -0.056 56.267 56.287 0.060 0.000 0.943 53 K CB 1.231 33.766 32.500 0.058 0.000 0.998 53 K HN 0.660 nan 8.250 nan 0.000 0.468 54 A N 1.701 124.549 122.820 0.046 0.000 1.902 54 A HA -0.157 4.163 4.320 0.000 0.000 0.217 54 A C 1.977 179.585 177.584 0.041 0.000 1.181 54 A CA 2.126 54.188 52.037 0.042 0.000 0.623 54 A CB -1.020 17.997 19.000 0.030 0.000 0.818 54 A HN 0.879 nan 8.150 nan 0.000 0.443 55 T N -1.429 113.147 114.554 0.036 0.000 3.098 55 T HA 0.082 4.432 4.350 0.000 0.000 0.266 55 T C 0.841 175.562 174.700 0.036 0.000 1.145 55 T CA 0.704 62.822 62.100 0.029 0.000 1.092 55 T CB -0.435 68.447 68.868 0.024 0.000 0.908 55 T HN 0.209 nan 8.240 nan 0.000 0.526 56 S N 2.316 118.052 115.700 0.061 0.000 2.565 56 S HA 0.505 4.975 4.470 0.000 0.000 0.274 56 S C 0.545 175.178 174.600 0.055 0.000 1.309 56 S CA -0.762 57.488 58.200 0.083 0.000 1.043 56 S CB 1.142 64.437 63.200 0.158 0.000 0.939 56 S HN 0.734 nan 8.310 nan 0.000 0.504 57 T N 0.195 114.737 114.554 -0.021 0.000 2.916 57 T HA 0.645 4.995 4.350 0.000 0.000 0.292 57 T C -3.185 171.238 174.700 -0.462 0.000 1.055 57 T CA -2.575 59.430 62.100 -0.158 0.000 1.009 57 T CB 1.150 69.931 68.868 -0.145 0.000 1.118 57 T HN 0.176 nan 8.240 nan 0.000 0.497 58 P HA 0.302 nan 4.420 nan 0.000 0.269 58 P C -0.927 175.790 177.300 -0.972 0.000 1.211 58 P CA -0.508 61.466 63.100 -1.877 0.000 0.781 58 P CB 0.469 31.302 31.700 -1.444 0.000 0.877 59 V N 1.325 120.780 119.914 -0.765 0.000 2.735 59 V HA 0.647 4.767 4.120 0.000 0.000 0.310 59 V C -0.988 175.083 176.094 -0.039 0.000 1.061 59 V CA -0.341 61.849 62.300 -0.184 0.000 0.913 59 V CB 2.038 33.892 31.823 0.051 0.000 1.005 59 V HN 0.505 nan 8.190 nan 0.000 0.428 60 S N 6.925 122.615 115.700 -0.016 0.000 2.733 60 S HA 0.706 5.176 4.470 0.000 0.000 0.294 60 S C -1.170 173.463 174.600 0.056 0.000 1.149 60 S CA -0.696 57.526 58.200 0.036 0.000 1.034 60 S CB 0.767 63.964 63.200 -0.005 0.000 1.015 60 S HN 0.634 nan 8.310 nan 0.000 0.486 61 I N 4.704 125.332 120.570 0.096 0.000 2.377 61 I HA 0.469 4.639 4.170 0.000 0.000 0.293 61 I C 0.411 176.586 176.117 0.097 0.000 0.987 61 I CA -1.122 60.234 61.300 0.093 0.000 1.185 61 I CB 1.252 39.321 38.000 0.115 0.000 1.341 61 I HN 0.504 nan 8.210 nan 0.000 0.455 62 K N 3.508 123.954 120.400 0.077 0.000 2.469 62 K HA 0.005 4.325 4.320 0.000 0.000 0.274 62 K C 0.104 176.766 176.600 0.103 0.000 0.983 62 K CA -0.228 56.103 56.287 0.073 0.000 0.974 62 K CB 0.585 33.118 32.500 0.055 0.000 0.913 62 K HN 0.488 nan 8.250 nan 0.000 0.493 63 Q N 2.153 122.013 119.800 0.101 0.000 2.267 63 Q HA 0.044 4.384 4.340 0.000 0.000 0.255 63 Q C -1.134 174.938 176.000 0.120 0.000 0.923 63 Q CA -0.436 55.448 55.803 0.136 0.000 0.925 63 Q CB 0.415 29.230 28.738 0.130 0.000 1.195 63 Q HN 0.394 nan 8.270 nan 0.000 0.417 64 Y N 5.576 125.912 120.300 0.060 0.000 2.712 64 Y HA 0.199 4.749 4.550 0.000 0.000 0.333 64 Y C -1.912 174.001 175.900 0.022 0.000 1.225 64 Y CA -1.759 56.364 58.100 0.038 0.000 1.499 64 Y CB 0.528 39.012 38.460 0.040 0.000 1.288 64 Y HN 0.649 nan 8.280 nan 0.000 0.575 65 P HA 0.032 nan 4.420 nan 0.000 0.232 65 P C -0.194 176.571 177.300 -0.890 0.000 1.738 65 P CA 0.152 62.912 63.100 -0.567 0.000 0.948 65 P CB -0.468 31.073 31.700 -0.266 0.000 1.943 66 M N 1.188 120.092 119.600 -1.160 0.000 2.207 66 M HA -0.089 4.391 4.480 0.000 0.000 0.392 66 M C 0.369 176.474 176.300 -0.325 0.000 1.286 66 M CA 0.639 55.505 55.300 -0.724 0.000 0.828 66 M CB 0.308 32.744 32.600 -0.274 0.000 1.903 66 M HN 0.195 nan 8.290 nan 0.000 0.499 67 S N 3.543 119.157 115.700 -0.143 0.000 2.576 67 S HA 0.022 4.492 4.470 0.000 0.000 0.276 67 S C 0.619 175.196 174.600 -0.038 0.000 1.339 67 S CA -0.557 57.608 58.200 -0.059 0.000 1.039 67 S CB 1.337 64.553 63.200 0.026 0.000 0.902 67 S HN 0.919 nan 8.310 nan 0.000 0.516 68 Q N 0.070 119.858 119.800 -0.021 0.000 2.522 68 Q HA -0.195 4.145 4.340 0.000 0.000 0.216 68 Q C 0.936 176.978 176.000 0.069 0.000 0.986 68 Q CA 1.398 57.201 55.803 0.001 0.000 0.901 68 Q CB -0.038 28.701 28.738 0.001 0.000 0.954 68 Q HN 0.826 nan 8.270 nan 0.000 0.502 69 E N -0.106 120.163 120.200 0.115 0.000 2.011 69 E HA -0.056 4.294 4.350 0.000 0.000 0.191 69 E C 1.695 178.517 176.600 0.371 0.000 0.980 69 E CA 1.426 57.990 56.400 0.273 0.000 0.814 69 E CB -0.339 29.585 29.700 0.373 0.000 0.775 69 E HN 0.404 nan 8.360 nan 0.000 0.454 70 A N 0.437 123.278 122.820 0.035 0.000 2.014 70 A HA -0.061 4.259 4.320 0.000 0.000 0.218 70 A C 1.995 179.621 177.584 0.069 0.000 1.163 70 A CA 1.132 53.004 52.037 -0.274 0.000 0.652 70 A CB -0.308 18.244 19.000 -0.747 0.000 0.808 70 A HN -0.001 nan 8.150 nan 0.000 0.449 71 R N -1.317 119.209 120.500 0.042 0.000 2.357 71 R HA 0.114 4.455 4.340 0.000 0.000 0.202 71 R C 1.133 177.503 176.300 0.116 0.000 1.047 71 R CA 0.690 56.803 56.100 0.022 0.000 1.034 71 R CB -0.350 29.875 30.300 -0.125 0.000 0.875 71 R HN 0.462 nan 8.270 nan 0.000 0.473 72 L N -3.212 118.122 121.223 0.185 0.000 2.806 72 L HA 0.417 4.757 4.340 0.000 0.000 0.242 72 L C 1.682 178.701 176.870 0.248 0.000 1.068 72 L CA 0.845 55.803 54.840 0.197 0.000 0.923 72 L CB 0.090 42.234 42.059 0.142 0.000 1.364 72 L HN 0.110 nan 8.230 nan 0.000 0.511 73 G N 0.798 109.806 108.800 0.346 0.000 2.394 73 G HA2 -0.167 3.794 3.960 0.000 0.000 0.214 73 G HA3 -0.167 3.794 3.960 0.000 0.000 0.214 73 G C 1.343 176.429 174.900 0.309 0.000 1.176 73 G CA 1.014 46.331 45.100 0.361 0.000 0.786 73 G HN 0.488 nan 8.290 nan 0.000 0.533 74 I N -1.432 119.342 120.570 0.340 0.000 3.735 74 I HA 0.339 4.509 4.170 0.000 0.000 0.310 74 I C 2.011 178.255 176.117 0.213 0.000 1.270 74 I CA 0.427 61.892 61.300 0.275 0.000 1.207 74 I CB 0.074 38.223 38.000 0.248 0.000 1.013 74 I HN 0.058 nan 8.210 nan 0.000 0.452 75 K N 2.173 122.745 120.400 0.287 0.000 2.063 75 K HA -0.070 4.250 4.320 0.000 0.000 0.208 75 K C -0.549 176.121 176.600 0.118 0.000 1.048 75 K CA 1.760 58.215 56.287 0.281 0.000 0.928 75 K CB -0.847 31.861 32.500 0.346 0.000 0.713 75 K HN 0.296 nan 8.250 nan 0.000 0.442 76 P HA -0.170 nan 4.420 nan 0.000 0.215 76 P C 0.814 178.175 177.300 0.102 0.000 1.157 76 P CA 1.295 64.451 63.100 0.092 0.000 0.868 76 P CB -0.119 31.634 31.700 0.088 0.000 0.788 77 H N -0.967 118.102 119.070 -0.002 0.000 2.457 77 H HA -0.126 4.430 4.556 0.000 0.000 0.297 77 H C 1.607 176.881 175.328 -0.090 0.000 1.092 77 H CA 0.558 56.594 56.048 -0.020 0.000 1.309 77 H CB 0.019 29.791 29.762 0.016 0.000 1.382 77 H HN -0.045 nan 8.280 nan 0.000 0.535 78 I N 0.594 121.101 120.570 -0.105 0.000 2.206 78 I HA -0.192 3.978 4.170 0.000 0.000 0.239 78 I C 2.556 178.544 176.117 -0.215 0.000 1.078 78 I CA 0.951 62.057 61.300 -0.323 0.000 1.367 78 I CB -1.230 36.395 38.000 -0.626 0.000 1.078 78 I HN 0.327 nan 8.210 nan 0.000 0.413 79 Q N 1.330 121.062 119.800 -0.114 0.000 2.096 79 Q HA -0.261 4.079 4.340 0.000 0.000 0.208 79 Q C 2.384 178.349 176.000 -0.059 0.000 0.993 79 Q CA 2.081 57.846 55.803 -0.062 0.000 0.862 79 Q CB -0.430 28.307 28.738 -0.000 0.000 0.915 79 Q HN 0.290 nan 8.270 nan 0.000 0.416 80 R N -0.906 119.579 120.500 -0.024 0.000 2.094 80 R HA -0.193 4.148 4.340 0.000 0.000 0.239 80 R C 2.051 178.311 176.300 -0.067 0.000 1.137 80 R CA 1.746 57.836 56.100 -0.015 0.000 0.943 80 R CB -0.440 29.884 30.300 0.041 0.000 0.850 80 R HN 0.312 nan 8.270 nan 0.000 0.433 81 L N 0.811 121.967 121.223 -0.112 0.000 2.013 81 L HA -0.247 4.093 4.340 0.000 0.000 0.212 81 L C 2.344 179.088 176.870 -0.210 0.000 1.073 81 L CA 1.481 56.196 54.840 -0.209 0.000 0.753 81 L CB -0.768 41.087 42.059 -0.340 0.000 0.890 81 L HN 0.266 nan 8.230 nan 0.000 0.432 82 L N -0.504 120.601 121.223 -0.197 0.000 2.013 82 L HA -0.264 4.076 4.340 0.000 0.000 0.212 82 L C 2.334 179.135 176.870 -0.116 0.000 1.073 82 L CA 1.866 56.607 54.840 -0.165 0.000 0.753 82 L CB -1.604 40.373 42.059 -0.137 0.000 0.890 82 L HN 0.367 nan 8.230 nan 0.000 0.432 83 D N -0.362 119.985 120.400 -0.089 0.000 2.117 83 D HA -0.194 4.446 4.640 0.000 0.000 0.197 83 D C 2.055 178.316 176.300 -0.065 0.000 0.987 83 D CA 0.882 54.845 54.000 -0.061 0.000 0.829 83 D CB -0.168 40.608 40.800 -0.041 0.000 0.961 83 D HN 0.455 nan 8.370 nan 0.000 0.460 84 Q N -0.145 119.606 119.800 -0.081 0.000 2.557 84 Q HA 0.113 4.453 4.340 0.000 0.000 0.217 84 Q C 1.253 177.195 176.000 -0.097 0.000 0.978 84 Q CA 0.449 56.203 55.803 -0.083 0.000 0.950 84 Q CB 0.012 28.688 28.738 -0.104 0.000 0.991 84 Q HN 0.377 nan 8.270 nan 0.000 0.533 85 G N 1.022 109.763 108.800 -0.099 0.000 2.238 85 G HA2 -0.342 3.618 3.960 0.000 0.000 0.270 85 G HA3 -0.342 3.618 3.960 0.000 0.000 0.270 85 G C 0.835 175.663 174.900 -0.120 0.000 0.977 85 G CA 0.809 45.852 45.100 -0.094 0.000 0.639 85 G HN 0.495 nan 8.290 nan 0.000 0.544 86 I N -0.713 119.754 120.570 -0.171 0.000 2.614 86 I HA 0.128 4.298 4.170 0.000 0.000 0.258 86 I C 1.070 177.026 176.117 -0.268 0.000 1.189 86 I CA 0.586 61.762 61.300 -0.206 0.000 1.462 86 I CB -0.048 37.735 38.000 -0.362 0.000 1.092 86 I HN 0.178 nan 8.210 nan 0.000 0.442 87 L N 0.537 121.559 121.223 -0.333 0.000 2.362 87 L HA 0.606 4.946 4.340 0.000 0.000 0.271 87 L C -0.593 176.114 176.870 -0.272 0.000 1.002 87 L CA -0.669 53.909 54.840 -0.438 0.000 0.818 87 L CB 1.982 43.714 42.059 -0.545 0.000 1.298 87 L HN -0.127 nan 8.230 nan 0.000 0.420 88 V N 1.746 121.513 119.914 -0.244 0.000 3.048 88 V HA 0.731 4.851 4.120 0.000 0.000 0.303 88 V C -2.822 173.172 176.094 -0.167 0.000 1.214 88 V CA -1.662 60.538 62.300 -0.167 0.000 0.984 88 V CB 1.730 33.491 31.823 -0.104 0.000 1.054 88 V HN 0.637 nan 8.190 nan 0.000 0.430 89 P HA 0.406 nan 4.420 nan 0.000 0.271 89 P C -0.150 177.098 177.300 -0.087 0.000 1.238 89 P CA 0.475 63.505 63.100 -0.117 0.000 0.794 89 P CB 0.903 32.557 31.700 -0.077 0.000 0.959 90 C N -2.265 116.992 119.300 -0.071 0.000 3.132 90 C HA 0.465 4.925 4.460 0.000 0.000 0.336 90 C C -2.065 172.913 174.990 -0.021 0.000 1.387 90 C CA -0.694 58.302 59.018 -0.037 0.000 1.202 90 C CB 0.496 28.222 27.740 -0.023 0.000 1.451 90 C HN 0.620 nan 8.230 nan 0.000 0.433 91 Q N 0.878 120.680 119.800 0.004 0.000 2.285 91 Q HA 0.750 5.090 4.340 0.000 0.000 0.269 91 Q C -1.075 174.954 176.000 0.047 0.000 1.030 91 Q CA -0.076 55.737 55.803 0.016 0.000 0.788 91 Q CB 2.107 30.851 28.738 0.010 0.000 1.266 91 Q HN 0.938 nan 8.270 nan 0.000 0.438 92 S N 1.521 117.263 115.700 0.071 0.000 2.533 92 S HA 0.472 4.942 4.470 0.000 0.000 0.271 92 S C -2.360 172.305 174.600 0.108 0.000 1.143 92 S CA -1.310 56.970 58.200 0.133 0.000 0.891 92 S CB 1.228 64.552 63.200 0.206 0.000 1.105 92 S HN 0.330 nan 8.310 nan 0.000 0.468 93 P HA 0.060 nan 4.420 nan 0.000 0.222 93 P C -0.594 176.596 177.300 -0.183 0.000 1.147 93 P CA 0.804 63.825 63.100 -0.132 0.000 0.790 93 P CB 0.061 31.595 31.700 -0.276 0.000 0.780 94 W N 0.221 121.521 121.300 0.001 0.000 2.381 94 W HA 0.468 5.128 4.660 0.000 0.000 0.329 94 W C 0.231 176.781 176.519 0.052 0.000 1.157 94 W CA -0.130 57.222 57.345 0.011 0.000 1.240 94 W CB 0.300 29.746 29.460 -0.023 0.000 1.199 94 W HN -0.256 nan 8.180 nan 0.000 0.579 95 N N 0.467 119.374 118.700 0.344 0.000 2.648 95 N HA 0.317 5.057 4.740 0.000 0.000 0.272 95 N C -1.177 174.498 175.510 0.274 0.000 1.118 95 N CA -0.324 52.893 53.050 0.279 0.000 0.973 95 N CB 1.151 39.750 38.487 0.188 0.000 1.565 95 N HN 0.295 nan 8.380 nan 0.000 0.542 96 T N 0.358 115.098 114.554 0.310 0.000 2.948 96 T HA 0.702 5.052 4.350 0.000 0.000 0.285 96 T C -2.775 172.076 174.700 0.252 0.000 1.019 96 T CA -1.852 60.401 62.100 0.255 0.000 1.013 96 T CB 1.923 70.934 68.868 0.238 0.000 1.117 96 T HN 0.136 nan 8.240 nan 0.000 0.533 97 P HA 0.493 nan 4.420 nan 0.000 0.294 97 P C -1.312 176.087 177.300 0.165 0.000 1.294 97 P CA -0.723 62.492 63.100 0.191 0.000 0.827 97 P CB 0.636 32.424 31.700 0.148 0.000 0.992 98 L N 4.781 126.134 121.223 0.216 0.000 2.282 98 L HA 0.481 4.821 4.340 0.000 0.000 0.288 98 L C -1.304 175.684 176.870 0.196 0.000 1.033 98 L CA -0.292 54.642 54.840 0.157 0.000 0.807 98 L CB 0.524 42.717 42.059 0.223 0.000 1.209 98 L HN 0.157 nan 8.230 nan 0.000 0.423 99 L N 7.557 128.848 121.223 0.113 0.000 2.365 99 L HA 0.709 5.049 4.340 0.000 0.000 0.273 99 L C -2.188 174.725 176.870 0.071 0.000 1.000 99 L CA -1.374 53.518 54.840 0.087 0.000 0.819 99 L CB 1.798 43.852 42.059 -0.007 0.000 1.284 99 L HN 0.485 nan 8.230 nan 0.000 0.418 100 P HA 0.327 nan 4.420 nan 0.000 0.277 100 P C -1.081 176.231 177.300 0.020 0.000 1.271 100 P CA -0.382 62.726 63.100 0.014 0.000 0.795 100 P CB 1.716 33.332 31.700 -0.140 0.000 1.101 101 V N 0.089 120.054 119.914 0.084 0.000 2.818 101 V HA 0.132 4.252 4.120 0.000 0.000 0.256 101 V C 0.264 176.488 176.094 0.217 0.000 0.925 101 V CA -0.714 61.654 62.300 0.114 0.000 0.908 101 V CB 0.829 32.703 31.823 0.084 0.000 1.052 101 V HN 0.543 nan 8.190 nan 0.000 0.498 102 K N 3.652 124.244 120.400 0.321 0.000 2.511 102 K HA 0.042 4.362 4.320 0.000 0.000 0.280 102 K C 0.621 177.310 176.600 0.149 0.000 1.008 102 K CA -0.047 56.452 56.287 0.353 0.000 1.050 102 K CB 0.462 33.156 32.500 0.322 0.000 0.889 102 K HN 0.502 nan 8.250 nan 0.000 0.484 103 K N 5.530 125.985 120.400 0.091 0.000 2.489 103 K HA 0.017 4.337 4.320 0.000 0.000 0.278 103 K C -2.375 174.241 176.600 0.026 0.000 1.000 103 K CA -1.138 55.175 56.287 0.044 0.000 1.012 103 K CB 0.465 32.974 32.500 0.014 0.000 0.903 103 K HN 0.360 nan 8.250 nan 0.000 0.485 104 P HA -0.068 nan 4.420 nan 0.000 0.237 104 P C 0.261 177.563 177.300 0.003 0.000 1.149 104 P CA 1.109 64.217 63.100 0.013 0.000 1.254 104 P CB -0.318 31.386 31.700 0.007 0.000 1.382 105 G N 1.810 110.612 108.800 0.003 0.000 2.424 105 G HA2 -0.202 3.758 3.960 0.000 0.000 0.207 105 G HA3 -0.202 3.758 3.960 0.000 0.000 0.207 105 G C 0.405 175.294 174.900 -0.018 0.000 1.061 105 G CA 0.113 45.209 45.100 -0.006 0.000 0.657 105 G HN 0.645 nan 8.290 nan 0.000 0.508 106 T N -0.587 113.950 114.554 -0.027 0.000 2.912 106 T HA 0.557 4.907 4.350 0.000 0.000 0.280 106 T C 0.769 175.413 174.700 -0.094 0.000 0.989 106 T CA 0.129 62.199 62.100 -0.050 0.000 0.995 106 T CB 1.263 70.103 68.868 -0.046 0.000 1.077 106 T HN 0.108 nan 8.240 nan 0.000 0.531 107 N N 0.870 119.485 118.700 -0.141 0.000 2.413 107 N HA 0.031 4.771 4.740 0.000 0.000 0.207 107 N C -0.401 174.889 175.510 -0.367 0.000 1.206 107 N CA 0.033 52.911 53.050 -0.286 0.000 0.832 107 N CB -0.184 38.162 38.487 -0.236 0.000 1.037 107 N HN 0.631 nan 8.380 nan 0.000 0.467 108 D N 0.774 121.062 120.400 -0.188 0.000 2.374 108 D HA 0.059 4.699 4.640 0.000 0.000 0.240 108 D C -0.165 176.142 176.300 0.010 0.000 1.229 108 D CA -0.056 53.891 54.000 -0.090 0.000 0.895 108 D CB 0.045 40.825 40.800 -0.033 0.000 1.046 108 D HN 0.160 nan 8.370 nan 0.000 0.498 109 Y N 2.484 122.822 120.300 0.063 0.000 2.344 109 Y HA 0.429 4.980 4.550 0.000 0.000 0.330 109 Y C 1.214 177.178 175.900 0.106 0.000 1.330 109 Y CA -0.973 57.180 58.100 0.088 0.000 1.479 109 Y CB 1.121 39.648 38.460 0.112 0.000 1.428 109 Y HN 0.214 nan 8.280 nan 0.000 0.544 110 R N 1.789 122.478 120.500 0.315 0.000 2.764 110 R HA 0.191 4.531 4.340 0.000 0.000 0.250 110 R C -3.425 172.993 176.300 0.196 0.000 1.122 110 R CA -1.588 54.675 56.100 0.272 0.000 1.022 110 R CB 1.905 32.340 30.300 0.226 0.000 1.266 110 R HN 0.239 nan 8.270 nan 0.000 0.454 111 P HA 0.165 nan 4.420 nan 0.000 0.276 111 P C -0.924 176.406 177.300 0.051 0.000 1.230 111 P CA -0.254 62.888 63.100 0.070 0.000 0.776 111 P CB 1.516 33.193 31.700 -0.038 0.000 0.888 112 V N 3.802 123.735 119.914 0.031 0.000 2.532 112 V HA 0.212 4.333 4.120 0.000 0.000 0.294 112 V C 0.331 176.414 176.094 -0.017 0.000 1.036 112 V CA -0.591 61.712 62.300 0.006 0.000 0.876 112 V CB 1.376 33.209 31.823 0.017 0.000 1.012 112 V HN 0.558 nan 8.190 nan 0.000 0.432 113 Q N 2.051 121.815 119.800 -0.061 0.000 2.417 113 Q HA 0.234 4.574 4.340 0.000 0.000 0.241 113 Q C -0.368 175.621 176.000 -0.018 0.000 1.008 113 Q CA -0.051 55.716 55.803 -0.060 0.000 0.901 113 Q CB 0.959 29.624 28.738 -0.121 0.000 1.259 113 Q HN 0.763 nan 8.270 nan 0.000 0.489 114 D N 2.786 123.201 120.400 0.026 0.000 2.930 114 D HA 0.138 4.779 4.640 0.000 0.000 0.304 114 D C 0.199 176.542 176.300 0.071 0.000 1.298 114 D CA -0.031 53.994 54.000 0.041 0.000 0.949 114 D CB -0.087 40.743 40.800 0.050 0.000 1.013 114 D HN 0.584 nan 8.370 nan 0.000 0.510 115 L N 1.101 122.365 121.223 0.068 0.000 2.814 115 L HA -0.076 4.265 4.340 0.000 0.000 0.248 115 L C 2.211 179.161 176.870 0.132 0.000 1.169 115 L CA 0.282 55.196 54.840 0.124 0.000 0.872 115 L CB -0.288 41.855 42.059 0.141 0.000 1.029 115 L HN 0.221 nan 8.230 nan 0.000 0.452 116 R N 0.375 120.932 120.500 0.095 0.000 2.147 116 R HA -0.174 4.166 4.340 0.000 0.000 0.225 116 R C 1.827 178.191 176.300 0.106 0.000 1.120 116 R CA 1.480 57.630 56.100 0.083 0.000 0.891 116 R CB -0.377 29.958 30.300 0.060 0.000 0.822 116 R HN 0.308 nan 8.270 nan 0.000 0.433 117 E N 0.620 120.888 120.200 0.115 0.000 2.393 117 E HA -0.142 4.208 4.350 0.000 0.000 0.201 117 E C 1.941 178.650 176.600 0.182 0.000 1.025 117 E CA 0.764 57.245 56.400 0.135 0.000 0.856 117 E CB -0.105 29.678 29.700 0.138 0.000 0.771 117 E HN 0.212 nan 8.360 nan 0.000 0.526 118 V N 1.193 121.211 119.914 0.173 0.000 2.374 118 V HA -0.154 3.966 4.120 0.000 0.000 0.241 118 V C 1.625 177.816 176.094 0.161 0.000 1.034 118 V CA 1.226 63.610 62.300 0.140 0.000 1.037 118 V CB -0.399 31.468 31.823 0.073 0.000 0.682 118 V HN 0.157 nan 8.190 nan 0.000 0.463 119 N N 0.702 119.522 118.700 0.199 0.000 2.258 119 N HA -0.180 4.560 4.740 0.000 0.000 0.187 119 N C 1.643 177.222 175.510 0.114 0.000 1.012 119 N CA 1.248 54.407 53.050 0.182 0.000 0.870 119 N CB -0.303 38.254 38.487 0.115 0.000 0.977 119 N HN 0.527 nan 8.380 nan 0.000 0.434 120 K N 0.463 120.928 120.400 0.108 0.000 2.026 120 K HA -0.018 4.303 4.320 0.000 0.000 0.208 120 K C 1.369 178.028 176.600 0.099 0.000 1.048 120 K CA 1.012 57.351 56.287 0.086 0.000 0.929 120 K CB -0.127 32.425 32.500 0.087 0.000 0.713 120 K HN 0.230 nan 8.250 nan 0.000 0.439 121 R N 1.070 121.653 120.500 0.139 0.000 2.325 121 R HA 0.098 4.438 4.340 0.000 0.000 0.214 121 R C -0.241 176.137 176.300 0.130 0.000 0.961 121 R CA 0.028 56.225 56.100 0.162 0.000 1.086 121 R CB 0.189 30.665 30.300 0.293 0.000 1.037 121 R HN -0.054 nan 8.270 nan 0.000 0.493 122 V N 1.147 121.131 119.914 0.116 0.000 2.459 122 V HA 0.097 4.218 4.120 0.000 0.000 0.295 122 V C -0.073 176.069 176.094 0.080 0.000 1.029 122 V CA -1.017 61.353 62.300 0.117 0.000 0.874 122 V CB 2.015 33.977 31.823 0.231 0.000 0.985 122 V HN 0.033 nan 8.190 nan 0.000 0.438 123 E N 3.189 123.429 120.200 0.066 0.000 2.406 123 E HA 0.062 4.412 4.350 0.000 0.000 0.258 123 E C -0.168 176.444 176.600 0.021 0.000 1.043 123 E CA 0.259 56.681 56.400 0.037 0.000 0.929 123 E CB 0.101 29.823 29.700 0.036 0.000 0.969 123 E HN 0.689 nan 8.360 nan 0.000 0.462 124 D N 2.251 122.648 120.400 -0.006 0.000 2.364 124 D HA 0.107 4.747 4.640 0.000 0.000 0.236 124 D C -0.291 175.992 176.300 -0.028 0.000 1.221 124 D CA 0.336 54.315 54.000 -0.036 0.000 0.891 124 D CB 0.440 41.212 40.800 -0.048 0.000 1.190 124 D HN 0.356 nan 8.370 nan 0.000 0.449 125 I N 0.122 120.667 120.570 -0.043 0.000 2.530 125 I HA 0.172 4.342 4.170 0.000 0.000 0.297 125 I C -0.964 175.178 176.117 0.041 0.000 1.011 125 I CA -0.656 60.638 61.300 -0.011 0.000 1.107 125 I CB 1.638 39.609 38.000 -0.048 0.000 1.285 125 I HN 0.366 nan 8.210 nan 0.000 0.436 126 H N 7.271 126.312 119.070 -0.047 0.000 2.782 126 H HA 0.406 4.962 4.556 0.000 0.000 0.285 126 H C -2.120 173.180 175.328 -0.047 0.000 1.093 126 H CA -1.867 54.156 56.048 -0.042 0.000 1.410 126 H CB 0.653 30.396 29.762 -0.032 0.000 1.439 126 H HN 0.464 nan 8.280 nan 0.000 0.469 127 P HA 0.047 nan 4.420 nan 0.000 0.272 127 P C -0.102 177.134 177.300 -0.107 0.000 1.240 127 P CA -0.185 62.911 63.100 -0.006 0.000 0.791 127 P CB 0.904 32.623 31.700 0.031 0.000 0.978 128 T N -4.345 110.154 114.554 -0.093 0.000 3.567 128 T HA 0.180 4.530 4.350 0.000 0.000 0.314 128 T C 0.036 174.709 174.700 -0.045 0.000 0.942 128 T CA -0.424 61.609 62.100 -0.111 0.000 0.997 128 T CB -1.050 67.722 68.868 -0.161 0.000 1.205 128 T HN 0.237 nan 8.240 nan 0.000 0.518 129 V N 1.334 121.255 119.914 0.012 0.000 2.425 129 V HA 0.412 4.532 4.120 0.000 0.000 0.276 129 V C -2.187 174.039 176.094 0.221 0.000 1.017 129 V CA -1.570 60.794 62.300 0.107 0.000 1.062 129 V CB -0.253 31.640 31.823 0.116 0.000 0.997 129 V HN 0.270 nan 8.190 nan 0.000 0.476 130 P HA 0.234 nan 4.420 nan 0.000 0.268 130 P C -0.259 177.182 177.300 0.234 0.000 1.485 130 P CA -0.121 63.107 63.100 0.213 0.000 1.102 130 P CB 0.102 31.908 31.700 0.176 0.000 1.501 131 N N 4.631 123.455 118.700 0.207 0.000 2.374 131 N HA -0.016 4.725 4.740 0.000 0.000 0.241 131 N C -1.318 174.209 175.510 0.028 0.000 1.262 131 N CA -0.789 52.285 53.050 0.040 0.000 0.880 131 N CB -0.688 37.973 38.487 0.290 0.000 1.105 131 N HN 0.213 nan 8.380 nan 0.000 0.438 132 P HA -0.358 nan 4.420 nan 0.000 0.227 132 P C 0.960 178.339 177.300 0.132 0.000 0.791 132 P CA 2.204 65.251 63.100 -0.089 0.000 1.075 132 P CB -0.330 31.366 31.700 -0.007 0.000 0.728 133 Y N -1.078 119.124 120.300 -0.163 0.000 1.844 133 Y HA -0.396 4.154 4.550 0.000 0.000 0.223 133 Y C 2.121 177.919 175.900 -0.170 0.000 1.102 133 Y CA 1.220 59.197 58.100 -0.204 0.000 1.022 133 Y CB -2.174 36.227 38.460 -0.098 0.000 0.874 133 Y HN -0.005 nan 8.280 nan 0.000 0.522 134 N N 1.314 119.849 118.700 -0.275 0.000 2.242 134 N HA -0.224 4.516 4.740 0.000 0.000 0.191 134 N C 1.617 177.056 175.510 -0.118 0.000 1.005 134 N CA 1.748 54.606 53.050 -0.320 0.000 0.877 134 N CB -0.561 37.638 38.487 -0.480 0.000 0.983 134 N HN 0.428 nan 8.380 nan 0.000 0.439 135 L N 1.467 122.674 121.223 -0.027 0.000 1.937 135 L HA -0.060 4.280 4.340 0.000 0.000 0.213 135 L C 2.240 179.107 176.870 -0.005 0.000 1.077 135 L CA 1.414 56.266 54.840 0.019 0.000 0.758 135 L CB -0.883 41.221 42.059 0.076 0.000 0.888 135 L HN 0.069 nan 8.230 nan 0.000 0.433 136 L N -0.693 120.515 121.223 -0.024 0.000 2.127 136 L HA -0.199 4.142 4.340 0.000 0.000 0.211 136 L C 2.272 179.099 176.870 -0.072 0.000 1.089 136 L CA 1.327 56.130 54.840 -0.061 0.000 0.757 136 L CB -0.913 41.063 42.059 -0.139 0.000 0.899 136 L HN 0.322 nan 8.230 nan 0.000 0.434 137 S N 0.069 115.715 115.700 -0.091 0.000 2.571 137 S HA -0.078 4.392 4.470 0.000 0.000 0.245 137 S C 1.418 175.979 174.600 -0.064 0.000 0.976 137 S CA 0.985 59.126 58.200 -0.098 0.000 0.954 137 S CB -0.290 62.823 63.200 -0.145 0.000 0.756 137 S HN 0.610 nan 8.310 nan 0.000 0.535 138 G N 0.619 109.391 108.800 -0.047 0.000 4.331 138 G HA2 0.515 4.476 3.960 0.000 0.000 0.299 138 G HA3 0.515 4.476 3.960 0.000 0.000 0.299 138 G C -0.446 174.439 174.900 -0.024 0.000 1.158 138 G CA -0.281 44.803 45.100 -0.027 0.000 0.916 138 G HN 0.389 nan 8.290 nan 0.000 0.553 139 L N 1.258 122.469 121.223 -0.020 0.000 2.365 139 L HA 0.639 4.979 4.340 0.000 0.000 0.273 139 L C -2.433 174.439 176.870 0.004 0.000 1.000 139 L CA -2.582 52.248 54.840 -0.017 0.000 0.819 139 L CB 3.603 45.661 42.059 -0.002 0.000 1.284 139 L HN -0.084 nan 8.230 nan 0.000 0.418 140 P HA 0.289 nan 4.420 nan 0.000 0.290 140 P C -2.513 174.853 177.300 0.110 0.000 1.276 140 P CA -1.679 61.425 63.100 0.006 0.000 0.808 140 P CB 1.326 32.956 31.700 -0.116 0.000 0.966 141 P HA -0.098 nan 4.420 nan 0.000 0.233 141 P C 1.332 178.710 177.300 0.130 0.000 1.167 141 P CA 0.916 64.094 63.100 0.130 0.000 0.770 141 P CB -0.076 31.688 31.700 0.107 0.000 0.837 142 S N -1.253 114.548 115.700 0.167 0.000 2.481 142 S HA -0.114 4.357 4.470 0.000 0.000 0.231 142 S C 0.784 175.430 174.600 0.077 0.000 0.996 142 S CA 0.341 58.612 58.200 0.118 0.000 0.942 142 S CB -1.340 61.913 63.200 0.088 0.000 0.768 142 S HN 0.208 nan 8.310 nan 0.000 0.520 143 H N 2.334 121.398 119.070 -0.010 0.000 2.726 143 H HA 0.407 4.964 4.556 0.000 0.000 0.244 143 H C 0.614 175.784 175.328 -0.264 0.000 1.669 143 H CA -0.409 55.610 56.048 -0.048 0.000 1.293 143 H CB 0.273 30.026 29.762 -0.015 0.000 1.640 143 H HN 0.487 nan 8.280 nan 0.000 0.553 144 Q N -0.098 119.580 119.800 -0.204 0.000 2.472 144 Q HA 0.005 4.345 4.340 0.000 0.000 0.208 144 Q C -0.417 174.922 176.000 -1.101 0.000 0.958 144 Q CA 0.297 55.767 55.803 -0.555 0.000 0.932 144 Q CB 0.058 28.591 28.738 -0.342 0.000 1.007 144 Q HN 0.482 nan 8.270 nan 0.000 0.508 145 W N 1.079 122.029 121.300 -0.584 0.000 2.308 145 W HA 0.427 5.087 4.660 0.000 0.000 0.311 145 W C -0.755 175.493 176.519 -0.452 0.000 1.088 145 W CA -0.786 56.310 57.345 -0.414 0.000 1.309 145 W CB 0.345 29.692 29.460 -0.187 0.000 1.229 145 W HN -0.069 nan 8.180 nan 0.000 0.427 146 Y N 1.456 121.774 120.300 0.030 0.000 2.496 146 Y HA 0.679 5.229 4.550 0.000 0.000 0.331 146 Y C 0.496 176.404 175.900 0.013 0.000 1.140 146 Y CA -1.634 56.470 58.100 0.007 0.000 1.166 146 Y CB 1.920 40.347 38.460 -0.055 0.000 1.249 146 Y HN 0.042 nan 8.280 nan 0.000 0.479 147 T N 1.885 116.540 114.554 0.168 0.000 3.348 147 T HA 0.387 4.737 4.350 0.000 0.000 0.328 147 T C -1.527 173.168 174.700 -0.009 0.000 0.913 147 T CA -0.530 61.595 62.100 0.041 0.000 1.043 147 T CB 0.428 69.287 68.868 -0.017 0.000 1.021 147 T HN 0.313 nan 8.240 nan 0.000 0.461 148 V N 5.879 125.795 119.914 0.003 0.000 2.370 148 V HA 0.610 4.730 4.120 0.000 0.000 0.283 148 V C -0.194 175.926 176.094 0.043 0.000 1.023 148 V CA -0.649 61.665 62.300 0.023 0.000 0.857 148 V CB 1.241 33.121 31.823 0.096 0.000 0.985 148 V HN 0.678 nan 8.190 nan 0.000 0.443 149 L N 4.544 125.794 121.223 0.044 0.000 2.301 149 L HA 0.802 5.143 4.340 0.000 0.000 0.264 149 L C -0.987 175.927 176.870 0.073 0.000 1.016 149 L CA -0.801 54.069 54.840 0.051 0.000 0.821 149 L CB 2.418 44.476 42.059 -0.002 0.000 1.346 149 L HN 0.673 nan 8.230 nan 0.000 0.429 150 D N 1.215 121.653 120.400 0.064 0.000 2.964 150 D HA 0.392 5.032 4.640 0.000 0.000 0.234 150 D C -0.981 175.337 176.300 0.031 0.000 1.223 150 D CA -0.512 53.514 54.000 0.043 0.000 0.889 150 D CB 2.098 42.911 40.800 0.022 0.000 1.609 150 D HN 0.290 nan 8.370 nan 0.000 0.523 151 L N 0.835 122.065 121.223 0.011 0.000 2.380 151 L HA 0.263 4.603 4.340 0.000 0.000 0.273 151 L C 0.657 177.500 176.870 -0.045 0.000 1.138 151 L CA -0.634 54.216 54.840 0.018 0.000 0.832 151 L CB 0.491 42.593 42.059 0.072 0.000 1.124 151 L HN 0.254 nan 8.230 nan 0.000 0.454 152 K N 2.839 123.242 120.400 0.004 0.000 2.276 152 K HA 0.061 4.381 4.320 0.000 0.000 0.283 152 K C -0.204 176.373 176.600 -0.040 0.000 1.044 152 K CA -0.034 56.244 56.287 -0.015 0.000 0.944 152 K CB 0.350 32.878 32.500 0.048 0.000 1.012 152 K HN 0.501 nan 8.250 nan 0.000 0.472 153 D N 3.422 123.756 120.400 -0.109 0.000 2.735 153 D HA -0.234 4.407 4.640 0.000 0.000 0.235 153 D C 0.565 176.744 176.300 -0.201 0.000 1.175 153 D CA 0.906 54.832 54.000 -0.123 0.000 0.683 153 D CB -0.818 40.082 40.800 0.167 0.000 1.008 153 D HN 0.672 nan 8.370 nan 0.000 0.416 154 A N 0.007 122.548 122.820 -0.466 0.000 1.873 154 A HA -0.213 4.107 4.320 0.000 0.000 0.218 154 A C 2.060 179.277 177.584 -0.611 0.000 1.193 154 A CA 1.589 53.197 52.037 -0.716 0.000 0.629 154 A CB -0.837 17.433 19.000 -1.216 0.000 0.826 154 A HN 0.505 nan 8.150 nan 0.000 0.447 155 F N -2.019 117.562 119.950 -0.615 0.000 2.333 155 F HA -0.131 4.396 4.527 0.000 0.000 0.300 155 F C 1.803 177.537 175.800 -0.110 0.000 1.083 155 F CA 0.052 57.847 58.000 -0.342 0.000 1.395 155 F CB -0.273 38.478 39.000 -0.416 0.000 1.056 155 F HN 0.173 nan 8.300 nan 0.000 0.529 156 F N -0.358 119.659 119.950 0.111 0.000 2.661 156 F HA -0.073 4.454 4.527 0.000 0.000 0.298 156 F C 2.187 178.051 175.800 0.107 0.000 1.137 156 F CA -0.192 57.873 58.000 0.107 0.000 1.454 156 F CB -1.395 37.654 39.000 0.082 0.000 1.103 156 F HN -0.015 nan 8.300 nan 0.000 0.577 157 C N 0.111 119.587 119.300 0.294 0.000 2.449 157 C HA 0.042 4.502 4.460 0.000 0.000 0.283 157 C C 1.280 176.367 174.990 0.162 0.000 1.453 157 C CA -0.109 59.008 59.018 0.165 0.000 1.779 157 C CB -1.922 25.885 27.740 0.112 0.000 1.779 157 C HN 0.046 nan 8.230 nan 0.000 0.546 158 L N 0.368 121.747 121.223 0.261 0.000 2.334 158 L HA 0.461 4.801 4.340 0.000 0.000 0.275 158 L C 0.230 177.212 176.870 0.187 0.000 1.036 158 L CA -0.354 54.612 54.840 0.210 0.000 0.807 158 L CB 0.723 42.929 42.059 0.245 0.000 1.231 158 L HN 0.095 nan 8.230 nan 0.000 0.438 159 R N 1.897 122.484 120.500 0.145 0.000 2.604 159 R HA 0.598 4.938 4.340 0.000 0.000 0.287 159 R C -1.071 175.316 176.300 0.146 0.000 0.970 159 R CA -0.812 55.370 56.100 0.138 0.000 0.946 159 R CB 1.699 32.063 30.300 0.107 0.000 1.127 159 R HN 0.465 nan 8.270 nan 0.000 0.473 160 L N 2.824 124.137 121.223 0.150 0.000 2.276 160 L HA 0.230 4.570 4.340 0.000 0.000 0.286 160 L C 0.115 177.072 176.870 0.144 0.000 1.061 160 L CA -0.660 54.276 54.840 0.160 0.000 0.807 160 L CB 0.762 42.932 42.059 0.184 0.000 1.177 160 L HN 0.574 nan 8.230 nan 0.000 0.429 161 H N 6.051 125.168 119.070 0.077 0.000 2.815 161 H HA 0.071 4.628 4.556 0.000 0.000 0.350 161 H C -1.829 173.531 175.328 0.053 0.000 1.080 161 H CA -0.857 55.225 56.048 0.057 0.000 1.433 161 H CB 1.120 30.909 29.762 0.046 0.000 1.432 161 H HN 0.324 nan 8.280 nan 0.000 0.592 162 P HA -0.289 nan 4.420 nan 0.000 0.217 162 P C 1.500 178.703 177.300 -0.162 0.000 1.162 162 P CA 3.117 66.012 63.100 -0.341 0.000 0.901 162 P CB -0.133 31.311 31.700 -0.427 0.000 0.793 163 T N -3.493 110.996 114.554 -0.109 0.000 2.624 163 T HA -0.191 4.160 4.350 0.000 0.000 0.268 163 T C 1.743 176.464 174.700 0.036 0.000 1.041 163 T CA 2.195 64.341 62.100 0.076 0.000 1.159 163 T CB -1.530 67.483 68.868 0.243 0.000 0.863 163 T HN -0.048 nan 8.240 nan 0.000 0.434 164 S N 1.397 117.128 115.700 0.052 0.000 2.754 164 S HA 0.152 4.622 4.470 0.000 0.000 0.223 164 S C 1.815 176.353 174.600 -0.104 0.000 0.951 164 S CA -0.158 58.008 58.200 -0.058 0.000 0.954 164 S CB -0.252 62.940 63.200 -0.012 0.000 0.780 164 S HN 0.586 nan 8.310 nan 0.000 0.509 165 Q N 0.961 120.744 119.800 -0.029 0.000 2.163 165 Q HA 0.014 4.354 4.340 0.000 0.000 0.198 165 Q C -0.859 175.126 176.000 -0.025 0.000 0.954 165 Q CA 0.837 56.669 55.803 0.048 0.000 0.851 165 Q CB -1.035 27.744 28.738 0.069 0.000 0.928 165 Q HN 0.376 nan 8.270 nan 0.000 0.459 166 P HA -0.197 nan 4.420 nan 0.000 0.217 166 P C 1.098 178.244 177.300 -0.257 0.000 1.148 166 P CA 1.159 64.240 63.100 -0.032 0.000 0.828 166 P CB -0.083 31.674 31.700 0.094 0.000 0.783 167 L N -2.340 118.385 121.223 -0.830 0.000 2.021 167 L HA -0.203 4.137 4.340 0.000 0.000 0.215 167 L C 1.492 177.840 176.870 -0.870 0.000 1.074 167 L CA 1.587 55.504 54.840 -1.539 0.000 0.760 167 L CB -1.100 39.756 42.059 -2.004 0.000 0.889 167 L HN -0.023 nan 8.230 nan 0.000 0.433 168 F N 0.226 120.080 119.950 -0.160 0.000 2.757 168 F HA 0.325 4.852 4.527 0.000 0.000 0.292 168 F C 1.188 177.216 175.800 0.381 0.000 1.204 168 F CA -0.672 57.377 58.000 0.082 0.000 1.417 168 F CB -1.305 37.729 39.000 0.057 0.000 1.001 168 F HN -0.086 nan 8.300 nan 0.000 0.508 169 A N 1.030 124.076 122.820 0.376 0.000 2.327 169 A HA 0.659 4.979 4.320 0.000 0.000 0.255 169 A C -0.462 177.450 177.584 0.547 0.000 1.099 169 A CA -0.058 52.202 52.037 0.371 0.000 0.801 169 A CB 0.152 19.288 19.000 0.228 0.000 1.062 169 A HN 0.437 nan 8.150 nan 0.000 0.496 170 F N -2.077 117.988 119.950 0.192 0.000 2.704 170 F HA 0.444 4.971 4.527 0.000 0.000 0.312 170 F C -0.688 175.217 175.800 0.175 0.000 1.108 170 F CA -1.005 57.112 58.000 0.195 0.000 1.005 170 F CB 0.612 39.753 39.000 0.235 0.000 1.277 170 F HN 0.557 nan 8.300 nan 0.000 0.445 171 E N 2.662 122.997 120.200 0.225 0.000 2.392 171 E HA 0.142 4.492 4.350 0.000 0.000 0.256 171 E C -1.242 175.526 176.600 0.280 0.000 1.145 171 E CA -0.053 56.428 56.400 0.134 0.000 0.929 171 E CB 1.755 31.529 29.700 0.123 0.000 0.998 171 E HN 0.769 nan 8.360 nan 0.000 0.442 172 W N 1.473 122.749 121.300 -0.040 0.000 3.954 172 W HA 0.156 4.816 4.660 0.000 0.000 0.268 172 W C -1.726 174.772 176.519 -0.034 0.000 1.285 172 W CA -0.424 56.916 57.345 -0.008 0.000 1.240 172 W CB 0.811 30.263 29.460 -0.014 0.000 1.247 172 W HN 0.538 nan 8.180 nan 0.000 0.553 173 R N 4.240 124.132 120.500 -1.013 0.000 2.423 173 R HA 0.180 4.520 4.340 0.000 0.000 0.293 173 R C 0.494 176.262 176.300 -0.887 0.000 1.196 173 R CA -0.054 55.620 56.100 -0.711 0.000 1.262 173 R CB 0.433 30.454 30.300 -0.464 0.000 1.116 173 R HN 0.354 nan 8.270 nan 0.000 0.566 174 D N 3.351 123.565 120.400 -0.311 0.000 2.123 174 D HA -0.027 4.613 4.640 0.000 0.000 0.200 174 D C -0.952 175.391 176.300 0.072 0.000 0.976 174 D CA 0.565 54.739 54.000 0.290 0.000 0.831 174 D CB -0.251 40.900 40.800 0.585 0.000 0.974 174 D HN 0.426 nan 8.370 nan 0.000 0.469 175 P HA -0.093 nan 4.420 nan 0.000 0.224 175 P C 0.088 177.368 177.300 -0.034 0.000 1.142 175 P CA 0.995 64.092 63.100 -0.006 0.000 0.778 175 P CB 0.118 31.805 31.700 -0.021 0.000 0.764 176 E N -3.516 116.633 120.200 -0.086 0.000 3.870 176 E HA -0.238 4.113 4.350 0.000 0.000 0.329 176 E C 0.773 177.320 176.600 -0.088 0.000 0.702 176 E CA 1.769 58.113 56.400 -0.094 0.000 1.174 176 E CB -1.735 27.943 29.700 -0.036 0.000 1.619 176 E HN 0.445 nan 8.360 nan 0.000 0.441 177 M N -3.694 115.860 119.600 -0.076 0.000 3.637 177 M HA 0.570 5.050 4.480 0.000 0.000 0.416 177 M C 1.181 177.445 176.300 -0.061 0.000 1.833 177 M CA -0.033 55.230 55.300 -0.062 0.000 0.775 177 M CB 0.556 33.132 32.600 -0.039 0.000 2.841 177 M HN 0.101 nan 8.290 nan 0.000 0.449 178 G N 1.452 110.226 108.800 -0.044 0.000 2.614 178 G HA2 -0.219 3.741 3.960 0.000 0.000 0.303 178 G HA3 -0.219 3.741 3.960 0.000 0.000 0.303 178 G C -0.343 174.528 174.900 -0.048 0.000 1.270 178 G CA 0.572 45.649 45.100 -0.038 0.000 0.988 178 G HN 0.925 nan 8.290 nan 0.000 0.551 179 I N 0.492 121.035 120.570 -0.045 0.000 2.947 179 I HA 0.566 4.736 4.170 0.000 0.000 0.314 179 I C 0.463 176.541 176.117 -0.065 0.000 1.028 179 I CA -0.206 61.065 61.300 -0.049 0.000 1.077 179 I CB 2.156 40.136 38.000 -0.033 0.000 1.274 179 I HN 0.734 nan 8.210 nan 0.000 0.485 180 S N 1.200 116.860 115.700 -0.067 0.000 2.577 180 S HA 0.671 5.142 4.470 0.000 0.000 0.294 180 S C -0.256 174.321 174.600 -0.038 0.000 1.161 180 S CA -0.674 57.477 58.200 -0.080 0.000 1.143 180 S CB 0.733 63.868 63.200 -0.107 0.000 0.991 180 S HN 0.891 nan 8.310 nan 0.000 0.475 181 G N 2.112 110.901 108.800 -0.019 0.000 2.557 181 G HA2 0.618 4.578 3.960 0.000 0.000 0.302 181 G HA3 0.618 4.578 3.960 0.000 0.000 0.302 181 G C -0.631 174.255 174.900 -0.023 0.000 1.311 181 G CA -1.054 44.035 45.100 -0.017 0.000 1.030 181 G HN 0.834 nan 8.290 nan 0.000 0.509 182 Q N -1.156 118.609 119.800 -0.058 0.000 2.257 182 Q HA 0.749 5.089 4.340 0.000 0.000 0.262 182 Q C -1.019 174.824 176.000 -0.260 0.000 0.997 182 Q CA -0.822 54.897 55.803 -0.140 0.000 0.873 182 Q CB 2.253 30.950 28.738 -0.068 0.000 1.312 182 Q HN 0.361 nan 8.270 nan 0.000 0.450 183 L N 0.262 121.131 121.223 -0.590 0.000 2.256 183 L HA 0.787 5.127 4.340 0.000 0.000 0.261 183 L C -0.179 176.361 176.870 -0.551 0.000 1.022 183 L CA -0.871 53.590 54.840 -0.632 0.000 0.828 183 L CB 2.515 44.069 42.059 -0.843 0.000 1.374 183 L HN 0.841 nan 8.230 nan 0.000 0.436 184 T N -1.533 112.878 114.554 -0.238 0.000 2.731 184 T HA 0.521 4.871 4.350 0.000 0.000 0.300 184 T C -1.959 172.730 174.700 -0.019 0.000 1.283 184 T CA -0.404 61.764 62.100 0.113 0.000 1.005 184 T CB 1.054 70.016 68.868 0.156 0.000 1.420 184 T HN 0.368 nan 8.240 nan 0.000 0.503 185 W N 0.502 121.924 121.300 0.202 0.000 2.485 185 W HA 0.559 5.219 4.660 0.000 0.000 0.364 185 W C 1.287 177.853 176.519 0.078 0.000 1.171 185 W CA -0.181 57.234 57.345 0.117 0.000 1.304 185 W CB 0.824 30.338 29.460 0.090 0.000 1.335 185 W HN 0.733 nan 8.180 nan 0.000 0.643 186 T N -2.803 111.914 114.554 0.272 0.000 3.087 186 T HA 0.379 4.729 4.350 0.000 0.000 0.283 186 T C 0.320 175.130 174.700 0.183 0.000 0.956 186 T CA -0.348 61.848 62.100 0.160 0.000 0.894 186 T CB 0.187 69.092 68.868 0.062 0.000 1.160 186 T HN 0.186 nan 8.240 nan 0.000 0.532 187 R N 0.542 121.208 120.500 0.277 0.000 2.854 187 R HA 0.554 4.894 4.340 0.000 0.000 0.271 187 R C -1.026 175.465 176.300 0.318 0.000 0.994 187 R CA -1.259 55.028 56.100 0.312 0.000 0.945 187 R CB 1.323 31.851 30.300 0.380 0.000 1.194 187 R HN 0.177 nan 8.270 nan 0.000 0.476 188 L N 4.086 125.449 121.223 0.233 0.000 2.615 188 L HA 0.090 4.430 4.340 0.000 0.000 0.271 188 L C -2.159 174.634 176.870 -0.128 0.000 1.183 188 L CA -0.607 54.248 54.840 0.025 0.000 0.933 188 L CB -0.138 41.955 42.059 0.056 0.000 1.199 188 L HN 0.366 nan 8.230 nan 0.000 0.487 189 P HA 0.238 nan 4.420 nan 0.000 0.277 189 P C -1.352 175.607 177.300 -0.569 0.000 1.276 189 P CA -0.534 62.063 63.100 -0.839 0.000 0.788 189 P CB 0.543 31.390 31.700 -1.421 0.000 1.114 190 Q N -1.124 118.330 119.800 -0.577 0.000 2.301 190 Q HA 0.596 4.936 4.340 0.000 0.000 0.267 190 Q C 0.803 176.652 176.000 -0.250 0.000 1.035 190 Q CA 0.435 56.075 55.803 -0.271 0.000 0.856 190 Q CB 1.148 29.715 28.738 -0.284 0.000 1.337 190 Q HN 0.698 nan 8.270 nan 0.000 0.450 191 G N 0.889 109.622 108.800 -0.113 0.000 2.213 191 G HA2 -0.261 3.699 3.960 0.000 0.000 0.236 191 G HA3 -0.261 3.699 3.960 0.000 0.000 0.236 191 G C -0.480 174.423 174.900 0.005 0.000 0.991 191 G CA -0.143 44.913 45.100 -0.073 0.000 0.629 191 G HN 0.479 nan 8.290 nan 0.000 0.517 192 F N 3.759 123.571 119.950 -0.230 0.000 2.424 192 F HA 0.507 5.034 4.527 0.000 0.000 0.356 192 F C 1.873 177.584 175.800 -0.150 0.000 1.110 192 F CA -0.988 56.903 58.000 -0.182 0.000 1.161 192 F CB 0.887 39.700 39.000 -0.312 0.000 1.115 192 F HN 0.284 nan 8.300 nan 0.000 0.507 193 K N 2.693 122.824 120.400 -0.447 0.000 2.173 193 K HA -0.248 4.072 4.320 0.000 0.000 0.207 193 K C 0.387 176.623 176.600 -0.607 0.000 1.046 193 K CA 2.147 58.153 56.287 -0.469 0.000 0.929 193 K CB -0.300 32.012 32.500 -0.314 0.000 0.720 193 K HN 0.490 nan 8.250 nan 0.000 0.453 194 N N 0.353 118.427 118.700 -1.044 0.000 2.235 194 N HA 0.089 4.829 4.740 0.000 0.000 0.209 194 N C 0.517 175.704 175.510 -0.538 0.000 1.122 194 N CA 0.176 52.831 53.050 -0.658 0.000 0.845 194 N CB 0.845 39.005 38.487 -0.544 0.000 1.004 194 N HN 0.179 nan 8.380 nan 0.000 0.499 195 S N 1.638 116.967 115.700 -0.617 0.000 2.382 195 S HA -0.042 4.428 4.470 0.000 0.000 0.228 195 S C -0.684 173.272 174.600 -1.073 0.000 1.027 195 S CA 1.040 58.772 58.200 -0.781 0.000 0.991 195 S CB -0.708 61.923 63.200 -0.947 0.000 0.823 195 S HN 0.327 nan 8.310 nan 0.000 0.469 196 P HA -0.014 nan 4.420 nan 0.000 0.212 196 P C 1.646 178.854 177.300 -0.154 0.000 1.180 196 P CA 1.396 64.307 63.100 -0.316 0.000 0.902 196 P CB -0.410 31.232 31.700 -0.096 0.000 0.778 197 T N 0.135 114.586 114.554 -0.171 0.000 2.721 197 T HA -0.183 4.167 4.350 0.000 0.000 0.268 197 T C 1.790 176.426 174.700 -0.107 0.000 1.038 197 T CA 1.252 63.279 62.100 -0.122 0.000 1.145 197 T CB -1.169 67.626 68.868 -0.121 0.000 0.858 197 T HN 0.030 nan 8.240 nan 0.000 0.459 198 L N -0.797 120.346 121.223 -0.133 0.000 2.109 198 L HA 0.065 4.406 4.340 0.000 0.000 0.207 198 L C 2.331 179.181 176.870 -0.034 0.000 1.086 198 L CA 1.176 55.968 54.840 -0.079 0.000 0.760 198 L CB -0.457 41.559 42.059 -0.072 0.000 0.910 198 L HN 0.196 nan 8.230 nan 0.000 0.437 199 F N 1.029 120.899 119.950 -0.132 0.000 2.098 199 F HA -0.223 4.304 4.527 0.000 0.000 0.294 199 F C 2.430 178.258 175.800 0.046 0.000 1.107 199 F CA 1.757 59.769 58.000 0.021 0.000 1.234 199 F CB -0.399 38.691 39.000 0.151 0.000 1.002 199 F HN 0.149 nan 8.300 nan 0.000 0.472 200 D N 0.356 120.774 120.400 0.029 0.000 2.160 200 D HA -0.339 4.301 4.640 0.000 0.000 0.189 200 D C 2.057 178.290 176.300 -0.113 0.000 1.003 200 D CA 2.124 56.095 54.000 -0.048 0.000 0.846 200 D CB -0.449 40.334 40.800 -0.028 0.000 0.949 200 D HN 0.598 nan 8.370 nan 0.000 0.446 201 E N 0.034 120.171 120.200 -0.105 0.000 2.058 201 E HA -0.199 4.151 4.350 0.000 0.000 0.194 201 E C 2.119 178.682 176.600 -0.062 0.000 0.997 201 E CA 1.343 57.686 56.400 -0.095 0.000 0.801 201 E CB -0.199 29.441 29.700 -0.100 0.000 0.746 201 E HN 0.373 nan 8.360 nan 0.000 0.450 202 A N 1.008 123.749 122.820 -0.132 0.000 1.851 202 A HA -0.194 4.126 4.320 0.000 0.000 0.216 202 A C 2.184 179.664 177.584 -0.174 0.000 1.195 202 A CA 1.592 53.556 52.037 -0.123 0.000 0.622 202 A CB -0.903 18.025 19.000 -0.119 0.000 0.831 202 A HN 0.407 nan 8.150 nan 0.000 0.444 203 L N -0.925 120.013 121.223 -0.474 0.000 2.265 203 L HA -0.169 4.172 4.340 0.000 0.000 0.215 203 L C 2.267 178.943 176.870 -0.324 0.000 1.117 203 L CA 2.426 56.909 54.840 -0.594 0.000 0.782 203 L CB -0.720 40.736 42.059 -1.005 0.000 0.914 203 L HN 0.632 nan 8.230 nan 0.000 0.441 204 H N 0.170 119.082 119.070 -0.264 0.000 2.326 204 H HA -0.106 4.450 4.556 0.000 0.000 0.301 204 H C 2.220 177.490 175.328 -0.097 0.000 1.081 204 H CA 1.915 57.873 56.048 -0.149 0.000 1.334 204 H CB 0.254 29.951 29.762 -0.107 0.000 1.385 204 H HN 0.378 nan 8.280 nan 0.000 0.504 205 R N 0.193 120.728 120.500 0.057 0.000 2.070 205 R HA -0.107 4.233 4.340 0.000 0.000 0.233 205 R C 2.025 178.321 176.300 -0.006 0.000 1.137 205 R CA 1.490 57.618 56.100 0.048 0.000 0.945 205 R CB -0.149 30.183 30.300 0.053 0.000 0.845 205 R HN 0.366 nan 8.270 nan 0.000 0.430 206 D N 0.866 121.261 120.400 -0.009 0.000 2.190 206 D HA -0.160 4.480 4.640 0.000 0.000 0.200 206 D C 1.911 178.204 176.300 -0.012 0.000 0.992 206 D CA 1.123 55.137 54.000 0.023 0.000 0.854 206 D CB -0.114 40.753 40.800 0.113 0.000 0.936 206 D HN 0.234 nan 8.370 nan 0.000 0.462 207 L N 0.325 121.486 121.223 -0.103 0.000 2.240 207 L HA 0.032 4.372 4.340 0.000 0.000 0.211 207 L C 2.516 179.375 176.870 -0.018 0.000 1.106 207 L CA 0.451 55.234 54.840 -0.095 0.000 0.793 207 L CB -0.414 41.511 42.059 -0.224 0.000 0.927 207 L HN -0.051 nan 8.230 nan 0.000 0.446 208 A N 1.342 124.116 122.820 -0.076 0.000 1.957 208 A HA -0.367 3.953 4.320 0.000 0.000 0.224 208 A C 1.755 179.363 177.584 0.040 0.000 1.287 208 A CA 2.849 54.864 52.037 -0.037 0.000 0.682 208 A CB -0.937 18.055 19.000 -0.013 0.000 0.833 208 A HN 0.495 nan 8.150 nan 0.000 0.482 209 D N -1.986 118.454 120.400 0.067 0.000 2.149 209 D HA -0.019 4.621 4.640 0.000 0.000 0.201 209 D C 1.548 177.918 176.300 0.117 0.000 0.972 209 D CA 1.094 55.137 54.000 0.072 0.000 0.835 209 D CB -0.290 40.548 40.800 0.063 0.000 0.966 209 D HN 0.566 nan 8.370 nan 0.000 0.476 210 F N 1.692 121.669 119.950 0.044 0.000 2.069 210 F HA -0.168 4.359 4.527 0.000 0.000 0.298 210 F C 2.208 178.118 175.800 0.184 0.000 1.113 210 F CA 1.458 59.549 58.000 0.151 0.000 1.214 210 F CB 0.082 39.133 39.000 0.085 0.000 0.978 210 F HN -0.243 nan 8.300 nan 0.000 0.474 211 R N 0.075 120.819 120.500 0.407 0.000 2.105 211 R HA -0.195 4.145 4.340 0.000 0.000 0.239 211 R C 2.176 178.533 176.300 0.095 0.000 1.135 211 R CA 1.468 57.718 56.100 0.250 0.000 0.967 211 R CB -0.527 29.855 30.300 0.136 0.000 0.861 211 R HN 0.334 nan 8.270 nan 0.000 0.442 212 I N 1.418 122.015 120.570 0.046 0.000 2.208 212 I HA -0.251 3.919 4.170 0.000 0.000 0.245 212 I C 1.271 177.334 176.117 -0.090 0.000 1.097 212 I CA 1.717 63.008 61.300 -0.014 0.000 1.363 212 I CB -0.544 37.449 38.000 -0.011 0.000 1.051 212 I HN 0.280 nan 8.210 nan 0.000 0.413 213 Q N -0.221 119.460 119.800 -0.197 0.000 2.237 213 Q HA 0.113 4.454 4.340 0.000 0.000 0.252 213 Q C -0.492 175.050 176.000 -0.764 0.000 0.877 213 Q CA 0.105 55.666 55.803 -0.404 0.000 1.011 213 Q CB 0.361 28.832 28.738 -0.445 0.000 1.118 213 Q HN 0.474 nan 8.270 nan 0.000 0.458 214 H N 0.248 119.202 119.070 -0.193 0.000 2.806 214 H HA 0.112 4.668 4.556 0.000 0.000 0.218 214 H C -2.118 173.173 175.328 -0.063 0.000 1.392 214 H CA -1.271 54.665 56.048 -0.187 0.000 1.358 214 H CB 0.938 30.478 29.762 -0.370 0.000 1.944 214 H HN 0.158 nan 8.280 nan 0.000 0.530 215 P HA -0.022 nan 4.420 nan 0.000 0.239 215 P C 0.334 177.667 177.300 0.056 0.000 1.184 215 P CA 0.716 63.833 63.100 0.028 0.000 0.760 215 P CB 0.609 32.306 31.700 -0.004 0.000 0.884 216 D N -0.647 119.803 120.400 0.082 0.000 2.380 216 D HA 0.136 4.777 4.640 0.000 0.000 0.212 216 D C 1.069 177.480 176.300 0.186 0.000 1.021 216 D CA 0.396 54.463 54.000 0.112 0.000 0.884 216 D CB 0.087 40.929 40.800 0.069 0.000 1.001 216 D HN 0.222 nan 8.370 nan 0.000 0.506 217 L N 0.732 122.053 121.223 0.163 0.000 2.416 217 L HA 0.364 4.705 4.340 0.000 0.000 0.262 217 L C -0.214 176.730 176.870 0.123 0.000 1.093 217 L CA -0.744 54.202 54.840 0.178 0.000 0.801 217 L CB 1.372 43.536 42.059 0.175 0.000 1.191 217 L HN -0.213 nan 8.230 nan 0.000 0.459 218 I N 2.903 123.526 120.570 0.087 0.000 2.466 218 I HA 0.369 4.539 4.170 0.000 0.000 0.289 218 I C -0.673 175.465 176.117 0.035 0.000 1.026 218 I CA -0.416 60.889 61.300 0.009 0.000 1.078 218 I CB 1.805 39.742 38.000 -0.104 0.000 1.249 218 I HN 0.354 nan 8.210 nan 0.000 0.429 219 L N 6.923 128.163 121.223 0.027 0.000 2.333 219 L HA 0.569 4.909 4.340 0.000 0.000 0.280 219 L C -1.340 175.507 176.870 -0.038 0.000 1.004 219 L CA -0.657 54.173 54.840 -0.017 0.000 0.820 219 L CB 2.007 44.056 42.059 -0.016 0.000 1.247 219 L HN 0.411 nan 8.230 nan 0.000 0.416 220 L N 4.309 125.489 121.223 -0.072 0.000 2.330 220 L HA 0.587 4.927 4.340 0.000 0.000 0.271 220 L C -0.375 176.519 176.870 0.040 0.000 1.013 220 L CA -0.026 54.797 54.840 -0.029 0.000 0.816 220 L CB 1.706 43.690 42.059 -0.124 0.000 1.287 220 L HN 0.649 nan 8.230 nan 0.000 0.435 221 Q N 2.312 122.207 119.800 0.158 0.000 2.313 221 Q HA 0.196 4.536 4.340 0.000 0.000 0.260 221 Q C -2.188 174.006 176.000 0.324 0.000 0.972 221 Q CA -0.612 55.315 55.803 0.207 0.000 0.886 221 Q CB 1.824 30.603 28.738 0.068 0.000 1.373 221 Q HN 0.585 nan 8.270 nan 0.000 0.416 222 Y N 6.078 126.489 120.300 0.185 0.000 2.787 222 Y HA 0.383 4.933 4.550 0.000 0.000 0.352 222 Y C 0.120 176.108 175.900 0.146 0.000 1.027 222 Y CA 0.197 58.381 58.100 0.141 0.000 1.219 222 Y CB -0.217 38.298 38.460 0.092 0.000 1.110 222 Y HN 0.628 nan 8.280 nan 0.000 0.614 223 V N 0.818 120.707 119.914 -0.042 0.000 0.689 223 V HA -0.480 3.641 4.120 0.000 0.000 0.092 223 V C 1.129 177.401 176.094 0.297 0.000 0.803 223 V CA 1.601 63.970 62.300 0.116 0.000 3.103 223 V CB -1.063 30.734 31.823 -0.043 0.000 0.203 223 V HN 0.678 nan 8.190 nan 0.000 0.118 224 D N 1.601 122.123 120.400 0.204 0.000 2.352 224 D HA 0.120 4.760 4.640 0.000 0.000 0.232 224 D C 0.100 176.451 176.300 0.085 0.000 1.055 224 D CA 0.772 54.841 54.000 0.115 0.000 0.891 224 D CB -0.461 40.224 40.800 -0.191 0.000 0.897 224 D HN 0.731 nan 8.370 nan 0.000 0.529 225 D N 0.717 121.195 120.400 0.130 0.000 2.308 225 D HA 0.411 5.051 4.640 0.000 0.000 0.242 225 D C -0.362 176.115 176.300 0.295 0.000 1.059 225 D CA -0.581 53.529 54.000 0.184 0.000 0.830 225 D CB 2.154 43.032 40.800 0.130 0.000 1.161 225 D HN 0.063 nan 8.370 nan 0.000 0.494 226 L N 0.109 121.489 121.223 0.261 0.000 2.436 226 L HA 0.571 4.911 4.340 0.000 0.000 0.268 226 L C -1.099 175.764 176.870 -0.011 0.000 0.974 226 L CA -0.865 54.057 54.840 0.137 0.000 0.826 226 L CB 1.937 43.988 42.059 -0.013 0.000 1.291 226 L HN 0.226 nan 8.230 nan 0.000 0.406 227 L N 4.052 125.115 121.223 -0.266 0.000 2.307 227 L HA 0.622 4.962 4.340 0.000 0.000 0.284 227 L C -1.210 175.544 176.870 -0.192 0.000 1.023 227 L CA -0.768 53.826 54.840 -0.409 0.000 0.810 227 L CB 1.641 43.132 42.059 -0.947 0.000 1.231 227 L HN 0.757 nan 8.230 nan 0.000 0.423 228 L N 5.533 126.702 121.223 -0.089 0.000 2.325 228 L HA 0.783 5.123 4.340 0.000 0.000 0.281 228 L C -1.162 175.766 176.870 0.096 0.000 1.004 228 L CA -0.154 54.676 54.840 -0.016 0.000 0.823 228 L CB 1.382 43.406 42.059 -0.057 0.000 1.236 228 L HN 0.757 nan 8.230 nan 0.000 0.415 229 A N 4.348 127.253 122.820 0.143 0.000 2.398 229 A HA 0.902 5.222 4.320 0.000 0.000 0.301 229 A C -0.759 176.962 177.584 0.228 0.000 1.041 229 A CA -0.034 52.120 52.037 0.196 0.000 0.711 229 A CB 1.631 20.826 19.000 0.325 0.000 1.240 229 A HN 1.042 nan 8.150 nan 0.000 0.420 230 A N 0.795 123.731 122.820 0.193 0.000 2.468 230 A HA 0.867 5.187 4.320 0.000 0.000 0.270 230 A C 0.693 178.288 177.584 0.018 0.000 1.217 230 A CA 0.235 52.370 52.037 0.164 0.000 0.908 230 A CB 0.577 19.628 19.000 0.085 0.000 1.423 230 A HN 1.641 nan 8.150 nan 0.000 0.459 231 T N -1.722 112.723 114.554 -0.181 0.000 3.269 231 T HA 0.539 4.889 4.350 0.000 0.000 0.269 231 T C -0.161 174.447 174.700 -0.152 0.000 0.993 231 T CA 0.411 62.394 62.100 -0.196 0.000 0.909 231 T CB -1.253 67.365 68.868 -0.416 0.000 1.115 231 T HN 1.689 nan 8.240 nan 0.000 0.543 232 S N -0.897 114.584 115.700 -0.365 0.000 2.614 232 S HA 0.325 4.795 4.470 0.000 0.000 0.280 232 S C 0.342 174.210 174.600 -1.220 0.000 1.111 232 S CA -0.841 56.894 58.200 -0.775 0.000 0.847 232 S CB 1.504 64.466 63.200 -0.396 0.000 1.079 232 S HN 0.193 nan 8.310 nan 0.000 0.452 233 E N 0.085 119.260 120.200 -1.709 0.000 2.110 233 E HA -0.155 4.195 4.350 0.000 0.000 0.193 233 E C 1.559 177.879 176.600 -0.467 0.000 0.988 233 E CA 1.274 56.881 56.400 -1.321 0.000 0.804 233 E CB -0.106 28.909 29.700 -1.142 0.000 0.745 233 E HN 0.552 nan 8.360 nan 0.000 0.458 234 L N 1.519 122.515 121.223 -0.378 0.000 1.937 234 L HA -0.200 4.140 4.340 0.000 0.000 0.213 234 L C 1.653 178.464 176.870 -0.099 0.000 1.077 234 L CA 2.370 57.105 54.840 -0.176 0.000 0.758 234 L CB -0.756 41.210 42.059 -0.155 0.000 0.888 234 L HN 0.102 nan 8.230 nan 0.000 0.433 235 D N -0.819 119.512 120.400 -0.115 0.000 2.154 235 D HA -0.310 4.330 4.640 0.000 0.000 0.190 235 D C 2.388 178.693 176.300 0.007 0.000 1.003 235 D CA 1.798 55.771 54.000 -0.045 0.000 0.849 235 D CB -1.021 39.743 40.800 -0.060 0.000 0.942 235 D HN 0.580 nan 8.370 nan 0.000 0.446 236 C N 0.524 119.824 119.300 0.001 0.000 2.401 236 C HA -0.195 4.265 4.460 0.000 0.000 0.276 236 C C 2.610 177.677 174.990 0.128 0.000 1.233 236 C CA 1.162 60.233 59.018 0.087 0.000 1.753 236 C CB -1.099 26.740 27.740 0.166 0.000 2.029 236 C HN 0.326 nan 8.230 nan 0.000 0.478 237 Q N -0.287 119.596 119.800 0.140 0.000 1.948 237 Q HA -0.266 4.074 4.340 0.000 0.000 0.205 237 Q C 2.379 178.547 176.000 0.279 0.000 0.992 237 Q CA 2.432 58.405 55.803 0.283 0.000 0.849 237 Q CB -0.280 28.579 28.738 0.202 0.000 0.918 237 Q HN 0.736 nan 8.270 nan 0.000 0.421 238 Q N -0.457 119.439 119.800 0.161 0.000 2.029 238 Q HA -0.220 4.120 4.340 0.000 0.000 0.209 238 Q C 2.141 178.223 176.000 0.137 0.000 0.999 238 Q CA 1.433 57.323 55.803 0.146 0.000 0.857 238 Q CB -0.657 28.134 28.738 0.089 0.000 0.926 238 Q HN 0.567 nan 8.270 nan 0.000 0.415 239 G N 0.234 109.088 108.800 0.089 0.000 2.556 239 G HA2 -0.360 3.600 3.960 0.000 0.000 0.220 239 G HA3 -0.360 3.600 3.960 0.000 0.000 0.220 239 G C 1.406 176.364 174.900 0.096 0.000 1.156 239 G CA 1.678 46.808 45.100 0.050 0.000 0.766 239 G HN 0.328 nan 8.290 nan 0.000 0.583 240 T N 0.342 114.950 114.554 0.091 0.000 2.737 240 T HA -0.063 4.287 4.350 0.000 0.000 0.265 240 T C 2.495 177.182 174.700 -0.021 0.000 1.038 240 T CA 1.207 63.300 62.100 -0.012 0.000 1.144 240 T CB -0.167 68.641 68.868 -0.101 0.000 0.866 240 T HN 0.300 nan 8.240 nan 0.000 0.434 241 R N 1.035 121.650 120.500 0.192 0.000 2.103 241 R HA -0.078 4.262 4.340 0.000 0.000 0.242 241 R C 2.754 179.074 176.300 0.033 0.000 1.142 241 R CA 1.491 57.654 56.100 0.105 0.000 0.960 241 R CB -0.534 30.005 30.300 0.398 0.000 0.858 241 R HN 0.367 nan 8.270 nan 0.000 0.439 242 A N 0.987 123.900 122.820 0.154 0.000 1.969 242 A HA -0.130 4.190 4.320 0.000 0.000 0.218 242 A C 2.071 179.848 177.584 0.321 0.000 1.169 242 A CA 0.890 53.072 52.037 0.242 0.000 0.635 242 A CB -0.336 18.769 19.000 0.175 0.000 0.810 242 A HN 0.207 nan 8.150 nan 0.000 0.445 243 L N -0.175 121.143 121.223 0.158 0.000 2.005 243 L HA -0.076 4.264 4.340 0.000 0.000 0.207 243 L C 2.351 179.077 176.870 -0.240 0.000 1.072 243 L CA 1.693 56.410 54.840 -0.205 0.000 0.744 243 L CB -0.575 41.236 42.059 -0.412 0.000 0.895 243 L HN 0.401 nan 8.230 nan 0.000 0.433 244 L N -0.862 120.145 121.223 -0.360 0.000 2.013 244 L HA -0.284 4.057 4.340 0.000 0.000 0.212 244 L C 2.645 179.389 176.870 -0.209 0.000 1.073 244 L CA 1.583 56.129 54.840 -0.490 0.000 0.753 244 L CB -0.766 40.723 42.059 -0.950 0.000 0.890 244 L HN 0.398 nan 8.230 nan 0.000 0.432 245 Q N 0.184 119.963 119.800 -0.035 0.000 1.985 245 Q HA -0.208 4.132 4.340 0.000 0.000 0.207 245 Q C 2.133 178.217 176.000 0.141 0.000 0.996 245 Q CA 2.957 58.899 55.803 0.232 0.000 0.851 245 Q CB -0.700 28.234 28.738 0.326 0.000 0.921 245 Q HN 0.449 nan 8.270 nan 0.000 0.418 246 T N 1.071 115.709 114.554 0.139 0.000 2.684 246 T HA -0.171 4.179 4.350 0.000 0.000 0.267 246 T C 1.896 176.644 174.700 0.080 0.000 1.036 246 T CA 1.583 63.768 62.100 0.142 0.000 1.148 246 T CB -0.475 68.539 68.868 0.244 0.000 0.863 246 T HN 0.203 nan 8.240 nan 0.000 0.436 247 L N 0.816 122.036 121.223 -0.006 0.000 1.989 247 L HA -0.056 4.285 4.340 0.000 0.000 0.211 247 L C 3.071 179.998 176.870 0.094 0.000 1.071 247 L CA 1.678 56.531 54.840 0.022 0.000 0.749 247 L CB -1.155 40.848 42.059 -0.094 0.000 0.890 247 L HN 0.397 nan 8.230 nan 0.000 0.431 248 G N -0.269 108.548 108.800 0.028 0.000 2.513 248 G HA2 -0.337 3.623 3.960 0.000 0.000 0.219 248 G HA3 -0.337 3.623 3.960 0.000 0.000 0.219 248 G C 1.252 176.199 174.900 0.077 0.000 1.160 248 G CA 1.406 46.534 45.100 0.046 0.000 0.767 248 G HN 0.546 nan 8.290 nan 0.000 0.571 249 N N 0.021 118.776 118.700 0.092 0.000 2.520 249 N HA 0.049 4.790 4.740 0.000 0.000 0.185 249 N C 1.869 177.431 175.510 0.088 0.000 1.068 249 N CA 0.097 53.200 53.050 0.087 0.000 0.911 249 N CB -0.048 38.496 38.487 0.096 0.000 0.961 249 N HN 0.291 nan 8.380 nan 0.000 0.446 250 L N -0.924 120.373 121.223 0.124 0.000 2.477 250 L HA 0.185 4.525 4.340 0.000 0.000 0.220 250 L C 1.662 178.529 176.870 -0.005 0.000 1.106 250 L CA 0.385 55.310 54.840 0.142 0.000 0.851 250 L CB 0.186 42.457 42.059 0.353 0.000 0.994 250 L HN 0.301 nan 8.230 nan 0.000 0.462 251 G N -1.642 107.155 108.800 -0.007 0.000 2.391 251 G HA2 -0.257 3.703 3.960 0.000 0.000 0.204 251 G HA3 -0.257 3.703 3.960 0.000 0.000 0.204 251 G C 0.055 174.901 174.900 -0.091 0.000 1.012 251 G CA -0.528 44.511 45.100 -0.101 0.000 0.651 251 G HN 0.112 nan 8.290 nan 0.000 0.494 252 Y N 2.324 122.670 120.300 0.077 0.000 2.683 252 Y HA 0.536 5.086 4.550 0.000 0.000 0.340 252 Y C 1.156 177.078 175.900 0.036 0.000 1.245 252 Y CA 0.197 58.350 58.100 0.089 0.000 1.485 252 Y CB 0.469 38.987 38.460 0.097 0.000 1.328 252 Y HN 0.102 nan 8.280 nan 0.000 0.603 253 R N 1.520 122.136 120.500 0.193 0.000 2.575 253 R HA 0.719 5.059 4.340 0.000 0.000 0.293 253 R C -1.065 175.294 176.300 0.097 0.000 0.983 253 R CA -1.291 54.871 56.100 0.102 0.000 0.887 253 R CB 1.673 32.037 30.300 0.106 0.000 1.184 253 R HN 0.696 nan 8.270 nan 0.000 0.445 254 A N 1.251 124.102 122.820 0.053 0.000 2.305 254 A HA 0.392 4.712 4.320 0.000 0.000 0.322 254 A C 0.087 177.858 177.584 0.311 0.000 1.187 254 A CA -0.476 51.629 52.037 0.113 0.000 0.825 254 A CB 1.185 20.183 19.000 -0.003 0.000 1.164 254 A HN 0.577 nan 8.150 nan 0.000 0.498 255 S N 2.415 118.252 115.700 0.229 0.000 2.503 255 S HA 0.338 4.808 4.470 0.000 0.000 0.317 255 S C 1.412 176.139 174.600 0.211 0.000 1.162 255 S CA -0.012 58.308 58.200 0.200 0.000 1.124 255 S CB -0.425 62.827 63.200 0.087 0.000 1.207 255 S HN 1.273 nan 8.310 nan 0.000 0.538 256 A N 7.032 129.973 122.820 0.200 0.000 1.859 256 A HA -0.151 4.169 4.320 0.000 0.000 0.218 256 A C 2.301 179.779 177.584 -0.178 0.000 1.209 256 A CA 1.667 53.535 52.037 -0.282 0.000 0.639 256 A CB -0.701 17.890 19.000 -0.681 0.000 0.835 256 A HN 0.806 nan 8.150 nan 0.000 0.450 257 K N 0.173 120.506 120.400 -0.112 0.000 2.229 257 K HA -0.253 4.067 4.320 0.000 0.000 0.213 257 K C 1.099 177.663 176.600 -0.061 0.000 1.038 257 K CA 2.352 58.593 56.287 -0.076 0.000 0.936 257 K CB -0.501 31.978 32.500 -0.036 0.000 0.771 257 K HN 0.894 nan 8.250 nan 0.000 0.480 258 K N -1.129 119.249 120.400 -0.036 0.000 3.045 258 K HA 0.521 4.841 4.320 0.000 0.000 0.211 258 K C 0.247 176.841 176.600 -0.010 0.000 1.141 258 K CA -0.191 56.082 56.287 -0.024 0.000 1.036 258 K CB 1.043 33.535 32.500 -0.013 0.000 0.851 258 K HN -0.000 nan 8.250 nan 0.000 0.462 259 A N 1.457 124.259 122.820 -0.030 0.000 2.495 259 A HA 0.390 4.710 4.320 0.000 0.000 0.260 259 A C -0.473 177.099 177.584 -0.021 0.000 1.608 259 A CA -0.153 51.878 52.037 -0.010 0.000 0.834 259 A CB 0.261 19.240 19.000 -0.036 0.000 1.526 259 A HN 0.503 nan 8.150 nan 0.000 0.578 260 Q N -1.117 118.665 119.800 -0.030 0.000 2.676 260 Q HA 0.357 4.697 4.340 0.000 0.000 0.223 260 Q C -1.945 174.032 176.000 -0.039 0.000 0.807 260 Q CA 0.148 55.941 55.803 -0.016 0.000 1.097 260 Q CB 1.193 29.940 28.738 0.015 0.000 1.602 260 Q HN 0.609 nan 8.270 nan 0.000 0.514 261 I N 0.739 121.272 120.570 -0.063 0.000 2.418 261 I HA 0.395 4.565 4.170 0.000 0.000 0.287 261 I C -0.006 176.138 176.117 0.044 0.000 1.008 261 I CA -0.996 60.238 61.300 -0.109 0.000 1.104 261 I CB 1.942 39.704 38.000 -0.396 0.000 1.264 261 I HN 0.743 nan 8.210 nan 0.000 0.438 262 C N 4.195 123.563 119.300 0.114 0.000 3.896 262 C HA -0.164 4.296 4.460 0.000 0.000 0.300 262 C C 0.539 175.700 174.990 0.285 0.000 1.322 262 C CA 0.422 59.611 59.018 0.284 0.000 2.130 262 C CB -2.693 25.252 27.740 0.342 0.000 1.363 262 C HN 0.766 nan 8.230 nan 0.000 0.642 263 Q N -0.192 119.684 119.800 0.128 0.000 2.316 263 Q HA 0.274 4.615 4.340 0.000 0.000 0.264 263 Q C 1.024 176.906 176.000 -0.197 0.000 0.987 263 Q CA -0.623 55.182 55.803 0.003 0.000 0.852 263 Q CB 1.236 29.996 28.738 0.037 0.000 1.287 263 Q HN 0.339 nan 8.270 nan 0.000 0.448 264 K N 1.085 121.211 120.400 -0.458 0.000 2.442 264 K HA -0.120 4.200 4.320 0.000 0.000 0.198 264 K C 0.048 176.535 176.600 -0.189 0.000 1.044 264 K CA 1.119 57.026 56.287 -0.633 0.000 0.948 264 K CB 0.364 32.490 32.500 -0.623 0.000 0.762 264 K HN 0.565 nan 8.250 nan 0.000 0.472 265 Q N 0.243 120.014 119.800 -0.049 0.000 2.271 265 Q HA 0.308 4.648 4.340 0.000 0.000 0.268 265 Q C -1.473 174.556 176.000 0.049 0.000 1.021 265 Q CA -0.525 55.301 55.803 0.039 0.000 0.802 265 Q CB 1.934 30.673 28.738 0.001 0.000 1.282 265 Q HN -0.041 nan 8.270 nan 0.000 0.431 266 V N -0.060 119.879 119.914 0.041 0.000 3.206 266 V HA 0.689 4.809 4.120 0.000 0.000 0.305 266 V C -1.563 174.528 176.094 -0.006 0.000 1.257 266 V CA -1.066 61.243 62.300 0.014 0.000 1.057 266 V CB 2.314 34.147 31.823 0.017 0.000 1.075 266 V HN 0.700 nan 8.190 nan 0.000 0.443 267 K N 1.560 121.972 120.400 0.020 0.000 2.244 267 K HA 0.623 4.943 4.320 0.000 0.000 0.260 267 K C -2.000 174.668 176.600 0.112 0.000 0.951 267 K CA -0.506 55.802 56.287 0.034 0.000 0.826 267 K CB 2.155 34.652 32.500 -0.005 0.000 1.108 267 K HN 0.822 nan 8.250 nan 0.000 0.433 268 Y N 3.026 123.312 120.300 -0.022 0.000 2.386 268 Y HA 0.158 4.708 4.550 0.000 0.000 0.334 268 Y C -0.401 175.546 175.900 0.079 0.000 1.002 268 Y CA -1.118 56.984 58.100 0.004 0.000 1.068 268 Y CB 0.867 39.306 38.460 -0.035 0.000 1.203 268 Y HN 0.559 nan 8.280 nan 0.000 0.443 269 L N 5.510 126.420 121.223 -0.521 0.000 3.742 269 L HA -0.176 4.164 4.340 0.000 0.000 0.431 269 L C 1.071 177.750 176.870 -0.317 0.000 1.220 269 L CA 1.644 56.243 54.840 -0.402 0.000 0.863 269 L CB -1.593 40.185 42.059 -0.468 0.000 1.751 269 L HN 1.162 nan 8.230 nan 0.000 0.922 270 G N -2.079 106.522 108.800 -0.330 0.000 2.198 270 G HA2 -0.341 3.619 3.960 0.000 0.000 0.257 270 G HA3 -0.341 3.619 3.960 0.000 0.000 0.257 270 G C -0.202 174.254 174.900 -0.739 0.000 1.042 270 G CA 0.331 45.127 45.100 -0.508 0.000 0.791 270 G HN 0.495 nan 8.290 nan 0.000 0.502 271 Y N -1.765 118.478 120.300 -0.095 0.000 2.386 271 Y HA 0.611 5.161 4.550 0.000 0.000 0.334 271 Y C 0.077 175.961 175.900 -0.027 0.000 1.002 271 Y CA -1.253 56.819 58.100 -0.046 0.000 1.068 271 Y CB 1.743 40.214 38.460 0.018 0.000 1.203 271 Y HN 0.244 nan 8.280 nan 0.000 0.443 272 L N 4.672 125.967 121.223 0.120 0.000 2.334 272 L HA 0.693 5.033 4.340 0.000 0.000 0.277 272 L C -1.252 175.658 176.870 0.066 0.000 1.075 272 L CA -0.214 54.662 54.840 0.059 0.000 0.804 272 L CB 0.530 42.606 42.059 0.029 0.000 1.174 272 L HN 0.594 nan 8.230 nan 0.000 0.438 273 L N 4.723 125.949 121.223 0.004 0.000 2.333 273 L HA 0.617 4.958 4.340 0.000 0.000 0.263 273 L C -0.206 176.713 176.870 0.081 0.000 1.014 273 L CA -0.692 54.142 54.840 -0.010 0.000 0.820 273 L CB 1.882 43.768 42.059 -0.289 0.000 1.352 273 L HN 0.646 nan 8.230 nan 0.000 0.421 274 K N 0.061 120.549 120.400 0.147 0.000 2.886 274 K HA 0.168 4.489 4.320 0.000 0.000 0.257 274 K C 0.256 176.941 176.600 0.142 0.000 2.209 274 K CA 0.221 56.580 56.287 0.119 0.000 1.251 274 K CB 0.504 33.040 32.500 0.060 0.000 2.489 274 K HN 0.599 nan 8.250 nan 0.000 0.388 275 E N -0.655 119.610 120.200 0.109 0.000 2.665 275 E HA 0.306 4.656 4.350 0.000 0.000 0.225 275 E C 0.480 177.143 176.600 0.105 0.000 0.922 275 E CA 0.114 56.574 56.400 0.101 0.000 1.242 275 E CB 1.615 31.353 29.700 0.063 0.000 1.197 275 E HN 0.271 nan 8.360 nan 0.000 0.581 276 G N 1.570 110.431 108.800 0.101 0.000 2.798 276 G HA2 0.488 4.448 3.960 0.000 0.000 0.286 276 G HA3 0.488 4.448 3.960 0.000 0.000 0.286 276 G C -1.383 173.578 174.900 0.101 0.000 1.389 276 G CA -0.770 44.384 45.100 0.091 0.000 0.894 276 G HN 0.026 nan 8.290 nan 0.000 0.488 277 Q N -0.307 119.562 119.800 0.115 0.000 2.357 277 Q HA 0.517 4.857 4.340 0.000 0.000 0.266 277 Q C -0.475 175.686 176.000 0.269 0.000 1.021 277 Q CA -1.058 54.843 55.803 0.164 0.000 0.784 277 Q CB 2.262 31.090 28.738 0.151 0.000 1.243 277 Q HN 0.272 nan 8.270 nan 0.000 0.465 278 R N 3.802 124.433 120.500 0.218 0.000 4.902 278 R HA -0.006 4.334 4.340 0.000 0.000 0.201 278 R C 0.485 176.939 176.300 0.256 0.000 2.020 278 R CA -0.293 55.942 56.100 0.225 0.000 1.674 278 R CB -0.803 29.562 30.300 0.108 0.000 1.349 278 R HN 0.845 nan 8.270 nan 0.000 0.813 279 W N 1.093 122.477 121.300 0.140 0.000 2.860 279 W HA -0.201 4.460 4.660 0.000 0.000 0.324 279 W C -1.157 175.559 176.519 0.330 0.000 1.148 279 W CA 0.410 57.944 57.345 0.316 0.000 1.096 279 W CB -0.719 28.852 29.460 0.186 0.000 1.153 279 W HN 0.248 nan 8.180 nan 0.000 0.519 280 L N 2.167 123.232 121.223 -0.264 0.000 2.475 280 L HA 0.063 4.403 4.340 0.000 0.000 0.253 280 L C 0.936 177.609 176.870 -0.328 0.000 1.483 280 L CA -0.439 54.088 54.840 -0.522 0.000 0.869 280 L CB 0.489 42.086 42.059 -0.771 0.000 1.086 280 L HN -0.196 nan 8.230 nan 0.000 0.514 281 T N -0.337 114.043 114.554 -0.290 0.000 2.828 281 T HA -0.182 4.168 4.350 0.000 0.000 0.282 281 T C 1.286 175.856 174.700 -0.216 0.000 1.031 281 T CA 0.684 62.655 62.100 -0.214 0.000 1.136 281 T CB 0.650 69.371 68.868 -0.246 0.000 1.057 281 T HN 0.574 nan 8.240 nan 0.000 0.499 282 E N 3.242 123.351 120.200 -0.152 0.000 2.265 282 E HA -0.004 4.346 4.350 0.000 0.000 0.196 282 E C 2.144 178.655 176.600 -0.149 0.000 0.996 282 E CA 1.228 57.544 56.400 -0.139 0.000 0.832 282 E CB -0.580 29.062 29.700 -0.097 0.000 0.756 282 E HN 0.790 nan 8.360 nan 0.000 0.491 283 A N 0.446 123.173 122.820 -0.155 0.000 2.245 283 A HA -0.158 4.162 4.320 0.000 0.000 0.217 283 A C 1.019 178.496 177.584 -0.179 0.000 1.171 283 A CA 0.766 52.712 52.037 -0.151 0.000 0.688 283 A CB -0.309 18.598 19.000 -0.155 0.000 0.781 283 A HN -0.027 nan 8.150 nan 0.000 0.479 284 R N 0.060 120.426 120.500 -0.222 0.000 3.701 284 R HA 0.147 4.487 4.340 0.000 0.000 0.210 284 R C 0.409 176.603 176.300 -0.178 0.000 1.598 284 R CA 0.205 56.159 56.100 -0.243 0.000 1.427 284 R CB -0.203 29.894 30.300 -0.337 0.000 1.339 284 R HN 0.473 nan 8.270 nan 0.000 0.720 285 K N 1.051 121.370 120.400 -0.136 0.000 2.387 285 K HA -0.030 4.290 4.320 0.000 0.000 0.198 285 K C -0.280 176.272 176.600 -0.080 0.000 1.022 285 K CA -0.061 56.167 56.287 -0.098 0.000 1.128 285 K CB 0.379 32.832 32.500 -0.079 0.000 0.853 285 K HN 0.276 nan 8.250 nan 0.000 0.523 286 E N 0.593 120.738 120.200 -0.092 0.000 3.072 286 E HA -0.082 4.268 4.350 0.000 0.000 0.241 286 E C -1.027 175.550 176.600 -0.040 0.000 0.962 286 E CA 0.750 57.112 56.400 -0.063 0.000 0.955 286 E CB 0.101 29.753 29.700 -0.080 0.000 0.899 286 E HN -0.017 nan 8.360 nan 0.000 0.547 287 T N 3.015 117.556 114.554 -0.022 0.000 4.128 287 T HA 0.393 4.743 4.350 0.000 0.000 0.376 287 T C -1.003 173.695 174.700 -0.003 0.000 1.109 287 T CA -0.578 61.514 62.100 -0.012 0.000 1.087 287 T CB 0.690 69.543 68.868 -0.025 0.000 1.190 287 T HN 0.357 nan 8.240 nan 0.000 0.473 288 V N 2.894 122.813 119.914 0.009 0.000 3.105 288 V HA 0.619 4.739 4.120 0.000 0.000 0.311 288 V C 0.418 176.524 176.094 0.021 0.000 1.287 288 V CA -1.540 60.769 62.300 0.014 0.000 1.066 288 V CB 2.095 33.931 31.823 0.020 0.000 1.105 288 V HN 0.948 nan 8.190 nan 0.000 0.462 289 M N 1.372 120.986 119.600 0.024 0.000 2.235 289 M HA 0.114 4.594 4.480 0.000 0.000 0.336 289 M C 1.116 177.440 176.300 0.041 0.000 1.146 289 M CA 0.971 56.291 55.300 0.033 0.000 1.018 289 M CB 0.601 33.219 32.600 0.031 0.000 1.694 289 M HN 0.923 nan 8.290 nan 0.000 0.451 290 G N 4.069 112.905 108.800 0.060 0.000 3.229 290 G HA2 -0.074 3.886 3.960 0.000 0.000 0.214 290 G HA3 -0.074 3.886 3.960 0.000 0.000 0.214 290 G C 0.399 175.335 174.900 0.061 0.000 1.256 290 G CA -0.162 44.980 45.100 0.071 0.000 1.042 290 G HN 0.897 nan 8.290 nan 0.000 0.497 291 Q N 0.200 120.025 119.800 0.042 0.000 2.681 291 Q HA -0.111 4.229 4.340 0.000 0.000 0.394 291 Q C -1.916 174.092 176.000 0.013 0.000 1.278 291 Q CA -0.430 55.390 55.803 0.028 0.000 1.106 291 Q CB 0.405 29.157 28.738 0.023 0.000 1.205 291 Q HN 0.147 nan 8.270 nan 0.000 0.475 292 P HA -0.130 nan 4.420 nan 0.000 0.270 292 P C 0.598 177.889 177.300 -0.015 0.000 1.216 292 P CA 0.970 64.067 63.100 -0.005 0.000 0.788 292 P CB 0.317 32.017 31.700 0.000 0.000 0.883 293 T N -0.446 114.092 114.554 -0.026 0.000 2.653 293 T HA -0.212 4.138 4.350 0.000 0.000 0.267 293 T C -0.975 173.728 174.700 0.005 0.000 1.037 293 T CA 2.200 64.284 62.100 -0.027 0.000 1.159 293 T CB -2.340 66.528 68.868 -0.000 0.000 0.859 293 T HN 0.300 nan 8.240 nan 0.000 0.449 294 P HA -0.158 nan 4.420 nan 0.000 0.216 294 P C 1.425 178.746 177.300 0.035 0.000 1.167 294 P CA 2.013 65.131 63.100 0.030 0.000 0.933 294 P CB -0.065 31.649 31.700 0.023 0.000 0.793 295 K N -2.950 117.467 120.400 0.029 0.000 2.313 295 K HA 0.144 4.464 4.320 0.000 0.000 0.215 295 K C 2.225 178.852 176.600 0.045 0.000 1.109 295 K CA 0.649 56.958 56.287 0.037 0.000 0.895 295 K CB -1.162 31.357 32.500 0.031 0.000 1.234 295 K HN -0.164 nan 8.250 nan 0.000 0.463 296 T N 2.854 117.429 114.554 0.035 0.000 2.620 296 T HA -0.144 4.206 4.350 0.000 0.000 0.267 296 T C -1.221 173.508 174.700 0.049 0.000 1.044 296 T CA 2.022 64.148 62.100 0.042 0.000 1.161 296 T CB -0.959 67.926 68.868 0.027 0.000 0.862 296 T HN 0.056 nan 8.240 nan 0.000 0.438 297 P HA -0.132 nan 4.420 nan 0.000 0.211 297 P C 1.520 178.882 177.300 0.104 0.000 1.179 297 P CA 1.624 64.725 63.100 0.002 0.000 0.910 297 P CB -0.109 31.528 31.700 -0.104 0.000 0.785 298 R N -0.172 120.384 120.500 0.093 0.000 2.117 298 R HA -0.213 4.127 4.340 0.000 0.000 0.243 298 R C 2.242 178.630 176.300 0.147 0.000 1.143 298 R CA 1.752 57.927 56.100 0.124 0.000 0.968 298 R CB -1.815 28.543 30.300 0.096 0.000 0.863 298 R HN 0.138 nan 8.270 nan 0.000 0.444 299 Q N 0.724 120.601 119.800 0.128 0.000 1.946 299 Q HA 0.036 4.376 4.340 0.000 0.000 0.199 299 Q C 2.105 178.214 176.000 0.182 0.000 0.979 299 Q CA 1.737 57.631 55.803 0.152 0.000 0.834 299 Q CB -0.596 28.210 28.738 0.113 0.000 0.899 299 Q HN 0.396 nan 8.270 nan 0.000 0.431 300 L N 0.103 121.418 121.223 0.154 0.000 2.211 300 L HA -0.314 4.026 4.340 0.000 0.000 0.216 300 L C 2.030 179.047 176.870 0.245 0.000 1.092 300 L CA 1.504 56.443 54.840 0.166 0.000 0.767 300 L CB -0.030 42.118 42.059 0.149 0.000 0.894 300 L HN 0.182 nan 8.230 nan 0.000 0.437 301 R N -1.007 119.661 120.500 0.281 0.000 1.906 301 R HA -0.063 4.277 4.340 0.000 0.000 0.186 301 R C 1.971 178.469 176.300 0.330 0.000 1.615 301 R CA 0.614 56.951 56.100 0.395 0.000 1.265 301 R CB -0.662 29.876 30.300 0.398 0.000 0.976 301 R HN 0.049 nan 8.270 nan 0.000 0.487 302 E N 0.277 120.643 120.200 0.277 0.000 2.236 302 E HA -0.247 4.103 4.350 0.000 0.000 0.205 302 E C 1.076 177.839 176.600 0.272 0.000 1.028 302 E CA 1.838 58.377 56.400 0.231 0.000 0.827 302 E CB -0.044 29.765 29.700 0.183 0.000 0.735 302 E HN 0.293 nan 8.360 nan 0.000 0.470 303 F N -2.063 117.927 119.950 0.065 0.000 2.421 303 F HA 0.210 4.737 4.527 0.000 0.000 0.270 303 F C 1.363 177.174 175.800 0.019 0.000 0.894 303 F CA -0.253 57.759 58.000 0.020 0.000 1.128 303 F CB -0.281 38.726 39.000 0.012 0.000 1.011 303 F HN -0.042 nan 8.300 nan 0.000 0.788 304 L N 0.786 122.073 121.223 0.107 0.000 2.450 304 L HA 0.051 4.391 4.340 0.000 0.000 0.224 304 L C 2.372 179.247 176.870 0.007 0.000 1.149 304 L CA 1.700 56.537 54.840 -0.006 0.000 0.816 304 L CB -1.404 40.702 42.059 0.078 0.000 0.932 304 L HN 0.343 nan 8.230 nan 0.000 0.449 305 G N -2.613 106.239 108.800 0.087 0.000 2.744 305 G HA2 -0.083 3.877 3.960 0.000 0.000 0.211 305 G HA3 -0.083 3.877 3.960 0.000 0.000 0.211 305 G C 1.466 176.352 174.900 -0.023 0.000 1.146 305 G CA 0.672 45.860 45.100 0.147 0.000 0.787 305 G HN 0.305 nan 8.290 nan 0.000 0.534 306 T N 2.079 116.552 114.554 -0.135 0.000 2.595 306 T HA -0.111 4.239 4.350 0.000 0.000 0.264 306 T C 2.842 177.426 174.700 -0.194 0.000 1.058 306 T CA 1.862 63.820 62.100 -0.236 0.000 1.166 306 T CB -0.652 67.957 68.868 -0.432 0.000 0.863 306 T HN 0.378 nan 8.240 nan 0.000 0.415 307 A N 1.217 123.871 122.820 -0.277 0.000 1.997 307 A HA -0.049 4.271 4.320 0.000 0.000 0.226 307 A C 1.393 178.847 177.584 -0.217 0.000 1.327 307 A CA 1.966 53.831 52.037 -0.287 0.000 0.693 307 A CB -1.137 17.675 19.000 -0.313 0.000 0.832 307 A HN 0.696 nan 8.150 nan 0.000 0.497 308 G N -3.196 105.566 108.800 -0.063 0.000 2.744 308 G HA2 0.488 4.448 3.960 0.000 0.000 0.286 308 G HA3 0.488 4.448 3.960 0.000 0.000 0.286 308 G C -1.103 173.978 174.900 0.302 0.000 1.497 308 G CA -0.354 44.863 45.100 0.195 0.000 1.070 308 G HN 0.278 nan 8.290 nan 0.000 0.539 309 F N 3.165 123.246 119.950 0.218 0.000 2.366 309 F HA 0.599 5.126 4.527 0.000 0.000 0.357 309 F C -0.192 175.560 175.800 -0.080 0.000 1.107 309 F CA -0.866 56.971 58.000 -0.271 0.000 1.208 309 F CB 0.525 39.342 39.000 -0.306 0.000 1.464 309 F HN 0.496 nan 8.300 nan 0.000 0.501 310 C N 3.360 122.647 119.300 -0.022 0.000 3.170 310 C HA 0.730 5.190 4.460 0.000 0.000 0.319 310 C C -0.864 174.128 174.990 0.003 0.000 1.260 310 C CA -1.508 57.537 59.018 0.044 0.000 1.374 310 C CB 2.127 29.921 27.740 0.090 0.000 1.739 310 C HN 0.835 nan 8.230 nan 0.000 0.479 311 R N 1.602 121.991 120.500 -0.184 0.000 1.955 311 R HA -0.118 4.223 4.340 0.000 0.000 0.380 311 R C -0.226 176.046 176.300 -0.045 0.000 1.164 311 R CA 0.459 56.381 56.100 -0.296 0.000 0.888 311 R CB -1.962 28.134 30.300 -0.339 0.000 2.758 311 R HN 2.055 nan 8.270 nan 0.000 0.488 312 L N -0.921 120.315 121.223 0.021 0.000 4.191 312 L HA -0.177 4.163 4.340 0.000 0.000 0.480 312 L C 0.118 176.977 176.870 -0.018 0.000 1.095 312 L CA 1.471 56.316 54.840 0.008 0.000 0.747 312 L CB -1.792 40.245 42.059 -0.037 0.000 1.700 312 L HN 0.576 nan 8.230 nan 0.000 0.835 313 W N 2.048 123.212 121.300 -0.228 0.000 2.609 313 W HA 0.267 4.927 4.660 0.000 0.000 0.482 313 W C 0.585 176.974 176.519 -0.217 0.000 0.964 313 W CA 0.151 57.313 57.345 -0.304 0.000 1.700 313 W CB -0.317 28.778 29.460 -0.610 0.000 1.478 313 W HN 0.362 nan 8.180 nan 0.000 0.403 314 I N 7.568 127.916 120.570 -0.370 0.000 2.502 314 I HA 0.111 4.281 4.170 0.000 0.000 0.276 314 I C -1.471 174.327 176.117 -0.532 0.000 1.057 314 I CA -1.849 59.260 61.300 -0.318 0.000 1.163 314 I CB 1.270 39.154 38.000 -0.193 0.000 1.288 314 I HN 0.073 nan 8.210 nan 0.000 0.479 315 P HA -0.045 nan 4.420 nan 0.000 0.213 315 P C 0.941 177.820 177.300 -0.702 0.000 1.170 315 P CA 0.928 63.497 63.100 -0.886 0.000 0.889 315 P CB 0.218 31.495 31.700 -0.704 0.000 0.782 316 G N -0.246 108.360 108.800 -0.324 0.000 2.370 316 G HA2 -0.209 3.752 3.960 0.000 0.000 0.293 316 G HA3 -0.209 3.752 3.960 0.000 0.000 0.293 316 G C 0.260 175.146 174.900 -0.023 0.000 0.992 316 G CA 0.574 45.587 45.100 -0.145 0.000 1.247 316 G HN 0.595 nan 8.290 nan 0.000 0.505 317 F N -4.226 115.689 119.950 -0.058 0.000 3.457 317 F HA 0.353 4.880 4.527 0.000 0.000 0.356 317 F C 1.304 177.093 175.800 -0.017 0.000 1.203 317 F CA -0.014 57.961 58.000 -0.041 0.000 0.702 317 F CB -0.697 38.285 39.000 -0.030 0.000 1.894 317 F HN 0.592 nan 8.300 nan 0.000 0.451 318 A N 1.445 124.564 122.820 0.498 0.000 2.178 318 A HA -0.195 4.126 4.320 0.000 0.000 0.218 318 A C 2.048 179.720 177.584 0.145 0.000 1.157 318 A CA 1.684 53.902 52.037 0.301 0.000 0.689 318 A CB -0.667 18.479 19.000 0.244 0.000 0.787 318 A HN 0.584 nan 8.150 nan 0.000 0.465 319 E N 0.188 120.449 120.200 0.103 0.000 2.339 319 E HA -0.225 4.125 4.350 0.000 0.000 0.201 319 E C 1.082 177.666 176.600 -0.027 0.000 1.015 319 E CA 1.150 57.550 56.400 0.000 0.000 0.841 319 E CB -0.283 29.374 29.700 -0.072 0.000 0.754 319 E HN 0.530 nan 8.360 nan 0.000 0.508 320 M N 0.168 119.758 119.600 -0.017 0.000 2.706 320 M HA -0.012 4.468 4.480 0.000 0.000 0.251 320 M C 1.376 177.692 176.300 0.026 0.000 1.070 320 M CA 0.900 56.186 55.300 -0.023 0.000 1.073 320 M CB -1.814 30.720 32.600 -0.110 0.000 1.449 320 M HN 0.221 nan 8.290 nan 0.000 0.531 321 A N -0.150 122.705 122.820 0.059 0.000 5.457 321 A HA 0.076 4.396 4.320 0.000 0.000 0.283 321 A C 0.366 178.066 177.584 0.194 0.000 2.087 321 A CA 1.227 53.353 52.037 0.148 0.000 0.716 321 A CB -1.741 17.289 19.000 0.050 0.000 1.174 321 A HN 1.270 nan 8.150 nan 0.000 0.356 322 A N -2.687 120.275 122.820 0.235 0.000 2.438 322 A HA 0.738 5.058 4.320 0.000 0.000 0.301 322 A C -2.457 175.220 177.584 0.155 0.000 1.101 322 A CA 0.334 52.473 52.037 0.170 0.000 0.621 322 A CB 0.090 19.183 19.000 0.154 0.000 1.350 322 A HN 1.203 nan 8.150 nan 0.000 0.496 323 P HA 0.167 nan 4.420 nan 0.000 0.255 323 P C 0.477 177.818 177.300 0.068 0.000 1.248 323 P CA 0.518 63.665 63.100 0.078 0.000 0.807 323 P CB 0.053 31.782 31.700 0.049 0.000 1.150 324 L N -2.134 119.125 121.223 0.060 0.000 2.611 324 L HA 0.198 4.538 4.340 0.000 0.000 0.229 324 L C 0.338 177.193 176.870 -0.024 0.000 1.137 324 L CA -0.031 54.807 54.840 -0.003 0.000 0.901 324 L CB -0.548 41.480 42.059 -0.052 0.000 1.098 324 L HN -0.139 nan 8.230 nan 0.000 0.456 325 Y N 3.480 123.798 120.300 0.029 0.000 2.717 325 Y HA 0.337 4.887 4.550 0.000 0.000 0.329 325 Y C -1.203 174.715 175.900 0.029 0.000 1.017 325 Y CA -2.967 55.152 58.100 0.031 0.000 1.275 325 Y CB 0.176 38.659 38.460 0.039 0.000 1.109 325 Y HN 0.086 nan 8.280 nan 0.000 0.511 336 W N 0.398 121.644 121.300 -0.089 0.000 4.558 336 W HA 0.495 5.155 4.660 0.000 0.000 0.167 336 W C 1.501 177.989 176.519 -0.051 0.000 3.435 336 W CA 1.937 59.243 57.345 -0.065 0.000 1.301 336 W CB -0.449 28.974 29.460 -0.062 0.000 2.030 336 W HN 0.150 nan 8.180 nan 0.000 0.464 337 G N 0.216 109.160 108.800 0.240 0.000 4.391 337 G HA2 -0.229 3.731 3.960 0.000 0.000 0.210 337 G HA3 -0.229 3.731 3.960 0.000 0.000 0.210 337 G C -2.010 172.950 174.900 0.100 0.000 1.547 337 G CA -0.076 45.078 45.100 0.090 0.000 1.103 337 G HN 0.193 nan 8.290 nan 0.000 0.637 338 P HA 0.289 nan 4.420 nan 0.000 0.248 338 P C -1.092 176.336 177.300 0.213 0.000 1.254 338 P CA 1.175 64.273 63.100 -0.002 0.000 1.252 338 P CB -0.133 31.425 31.700 -0.236 0.000 1.465 339 D N 2.420 122.912 120.400 0.154 0.000 2.837 339 D HA 0.331 4.971 4.640 0.000 0.000 0.220 339 D C -0.553 175.784 176.300 0.060 0.000 1.236 339 D CA -0.115 53.977 54.000 0.152 0.000 0.838 339 D CB 1.950 42.844 40.800 0.157 0.000 1.647 339 D HN 0.093 nan 8.370 nan 0.000 0.486 340 Q N 1.596 121.424 119.800 0.048 0.000 3.439 340 Q HA 0.054 4.395 4.340 0.000 0.000 0.168 340 Q C -0.785 175.169 176.000 -0.077 0.000 0.875 340 Q CA 0.255 56.045 55.803 -0.022 0.000 1.344 340 Q CB -0.321 28.351 28.738 -0.110 0.000 1.442 340 Q HN 0.704 nan 8.270 nan 0.000 0.648 341 Q N 0.093 119.911 119.800 0.029 0.000 1.733 341 Q HA 0.070 4.411 4.340 0.000 0.000 0.148 341 Q C 0.495 176.572 176.000 0.128 0.000 0.586 341 Q CA 0.028 55.850 55.803 0.032 0.000 0.906 341 Q CB -0.402 28.341 28.738 0.009 0.000 0.999 341 Q HN 0.085 nan 8.270 nan 0.000 0.234 342 K N 1.716 122.182 120.400 0.111 0.000 2.211 342 K HA 0.362 4.682 4.320 0.000 0.000 0.201 342 K C 1.139 177.843 176.600 0.173 0.000 1.052 342 K CA 1.207 57.557 56.287 0.105 0.000 0.973 342 K CB 0.240 32.780 32.500 0.067 0.000 0.766 342 K HN 0.395 nan 8.250 nan 0.000 0.466 343 A N 0.211 123.157 122.820 0.209 0.000 2.728 343 A HA 0.112 4.432 4.320 0.000 0.000 0.258 343 A C -0.703 177.152 177.584 0.453 0.000 1.454 343 A CA -0.068 52.154 52.037 0.308 0.000 1.146 343 A CB -0.646 18.446 19.000 0.154 0.000 0.985 343 A HN 0.358 nan 8.150 nan 0.000 0.603 344 Y N -0.321 120.116 120.300 0.228 0.000 2.512 344 Y HA 0.271 4.821 4.550 0.000 0.000 0.326 344 Y C 0.784 176.757 175.900 0.122 0.000 1.008 344 Y CA -0.601 57.608 58.100 0.181 0.000 1.139 344 Y CB 0.250 38.761 38.460 0.085 0.000 1.137 344 Y HN 0.516 nan 8.280 nan 0.000 0.630 345 Q N 0.223 120.072 119.800 0.080 0.000 2.247 345 Q HA 0.017 4.357 4.340 0.000 0.000 0.204 345 Q C 1.627 177.482 176.000 -0.242 0.000 0.872 345 Q CA 0.003 55.694 55.803 -0.188 0.000 0.951 345 Q CB 0.583 29.079 28.738 -0.404 0.000 1.099 345 Q HN 0.670 nan 8.270 nan 0.000 0.501 346 E N 1.101 121.224 120.200 -0.129 0.000 2.209 346 E HA -0.203 4.147 4.350 0.000 0.000 0.196 346 E C 1.481 177.948 176.600 -0.221 0.000 0.993 346 E CA 0.813 57.136 56.400 -0.128 0.000 0.819 346 E CB 0.132 29.747 29.700 -0.141 0.000 0.745 346 E HN 0.400 nan 8.360 nan 0.000 0.477 347 I N 0.526 120.918 120.570 -0.296 0.000 2.141 347 I HA -0.236 3.935 4.170 0.000 0.000 0.236 347 I C 2.635 178.657 176.117 -0.159 0.000 1.071 347 I CA 1.011 62.185 61.300 -0.210 0.000 1.345 347 I CB -0.352 37.538 38.000 -0.182 0.000 1.066 347 I HN 0.041 nan 8.210 nan 0.000 0.406 348 K N 0.308 120.607 120.400 -0.168 0.000 2.242 348 K HA -0.253 4.068 4.320 0.000 0.000 0.206 348 K C 1.870 178.362 176.600 -0.179 0.000 1.045 348 K CA 1.540 57.729 56.287 -0.163 0.000 0.930 348 K CB 0.179 32.565 32.500 -0.189 0.000 0.726 348 K HN 0.344 nan 8.250 nan 0.000 0.462 349 Q N -2.103 117.575 119.800 -0.203 0.000 2.353 349 Q HA 0.167 4.507 4.340 0.000 0.000 0.240 349 Q C 1.591 177.538 176.000 -0.087 0.000 0.868 349 Q CA 0.666 56.363 55.803 -0.178 0.000 0.944 349 Q CB 0.677 29.231 28.738 -0.307 0.000 1.104 349 Q HN 0.277 nan 8.270 nan 0.000 0.531 350 A N 0.866 123.632 122.820 -0.090 0.000 2.172 350 A HA -0.013 4.308 4.320 0.000 0.000 0.216 350 A C 1.484 179.035 177.584 -0.055 0.000 1.154 350 A CA 0.444 52.446 52.037 -0.058 0.000 0.701 350 A CB -0.286 18.673 19.000 -0.069 0.000 0.789 350 A HN 0.196 nan 8.150 nan 0.000 0.465 351 L N 0.848 122.032 121.223 -0.065 0.000 2.747 351 L HA 0.020 4.360 4.340 0.000 0.000 0.248 351 L C 1.408 178.253 176.870 -0.043 0.000 1.191 351 L CA 0.653 55.460 54.840 -0.055 0.000 1.003 351 L CB -1.038 40.984 42.059 -0.062 0.000 1.235 351 L HN 0.685 nan 8.230 nan 0.000 0.426 352 L N -2.173 119.029 121.223 -0.035 0.000 2.693 352 L HA 0.072 4.412 4.340 0.000 0.000 0.242 352 L C 1.459 178.303 176.870 -0.043 0.000 1.157 352 L CA 0.280 55.106 54.840 -0.024 0.000 0.929 352 L CB -0.925 41.126 42.059 -0.013 0.000 1.103 352 L HN 0.157 nan 8.230 nan 0.000 0.430 353 T N -3.369 111.158 114.554 -0.044 0.000 3.272 353 T HA 0.442 4.792 4.350 0.000 0.000 0.250 353 T C 0.874 175.554 174.700 -0.034 0.000 1.082 353 T CA 0.301 62.373 62.100 -0.046 0.000 0.968 353 T CB 0.223 69.065 68.868 -0.044 0.000 1.015 353 T HN 0.457 nan 8.240 nan 0.000 0.563 354 A N 2.414 125.219 122.820 -0.026 0.000 2.795 354 A HA 0.479 4.800 4.320 0.000 0.000 0.282 354 A C -2.471 175.114 177.584 0.002 0.000 0.964 354 A CA -1.148 50.880 52.037 -0.015 0.000 1.045 354 A CB 0.281 19.268 19.000 -0.021 0.000 1.174 354 A HN 0.385 nan 8.150 nan 0.000 0.493 355 P HA 0.268 nan 4.420 nan 0.000 0.264 355 P C 0.389 177.775 177.300 0.143 0.000 1.229 355 P CA 0.528 63.675 63.100 0.079 0.000 0.780 355 P CB 0.699 32.402 31.700 0.005 0.000 0.808 356 A N 4.247 127.155 122.820 0.147 0.000 2.603 356 A HA -0.060 4.260 4.320 0.000 0.000 0.235 356 A C 1.305 179.024 177.584 0.225 0.000 1.035 356 A CA 0.090 52.208 52.037 0.136 0.000 0.755 356 A CB -0.291 18.747 19.000 0.064 0.000 0.954 356 A HN 0.498 nan 8.150 nan 0.000 0.511 357 L N 4.132 125.447 121.223 0.154 0.000 1.950 357 L HA 0.098 4.438 4.340 0.000 0.000 0.210 357 L C 2.391 179.361 176.870 0.167 0.000 1.079 357 L CA 1.880 56.809 54.840 0.148 0.000 0.754 357 L CB -1.943 40.164 42.059 0.079 0.000 0.889 357 L HN 0.968 nan 8.230 nan 0.000 0.433 358 G N 0.025 108.898 108.800 0.123 0.000 2.551 358 G HA2 -0.184 3.776 3.960 0.000 0.000 1.026 358 G HA3 -0.184 3.776 3.960 0.000 0.000 1.026 358 G C 0.063 174.994 174.900 0.052 0.000 1.166 358 G CA 0.554 45.708 45.100 0.090 0.000 1.220 358 G HN 0.501 nan 8.290 nan 0.000 0.884 359 L N -1.376 119.838 121.223 -0.015 0.000 3.468 359 L HA -0.086 4.254 4.340 0.000 0.000 0.537 359 L C -2.047 174.815 176.870 -0.013 0.000 1.321 359 L CA 0.666 55.453 54.840 -0.088 0.000 0.899 359 L CB -1.814 40.110 42.059 -0.225 0.000 1.635 359 L HN 0.532 nan 8.230 nan 0.000 0.856 360 P HA 0.186 nan 4.420 nan 0.000 0.268 360 P C -0.086 177.243 177.300 0.049 0.000 1.541 360 P CA 0.046 63.177 63.100 0.052 0.000 1.093 360 P CB 0.686 32.428 31.700 0.069 0.000 1.551 361 D N 3.310 123.734 120.400 0.041 0.000 2.886 361 D HA -0.185 4.456 4.640 0.000 0.000 0.221 361 D C 1.534 177.846 176.300 0.019 0.000 1.227 361 D CA 0.290 54.311 54.000 0.035 0.000 0.746 361 D CB -0.356 40.490 40.800 0.076 0.000 0.935 361 D HN 0.166 nan 8.370 nan 0.000 0.399 362 L N -1.027 120.172 121.223 -0.040 0.000 2.403 362 L HA -0.375 3.965 4.340 0.000 0.000 0.237 362 L C 1.959 178.809 176.870 -0.033 0.000 1.138 362 L CA 2.825 57.608 54.840 -0.095 0.000 0.841 362 L CB -2.908 39.070 42.059 -0.136 0.000 0.979 362 L HN 0.606 nan 8.230 nan 0.000 0.435 363 T N -1.559 113.016 114.554 0.035 0.000 2.652 363 T HA 0.342 4.692 4.350 0.000 0.000 0.319 363 T C 0.757 175.606 174.700 0.248 0.000 1.029 363 T CA -0.235 61.976 62.100 0.185 0.000 0.990 363 T CB 1.721 70.667 68.868 0.130 0.000 1.098 363 T HN 0.340 nan 8.240 nan 0.000 0.520 364 K N 0.293 120.861 120.400 0.279 0.000 2.299 364 K HA 0.047 4.367 4.320 0.000 0.000 0.148 364 K C -2.897 173.779 176.600 0.128 0.000 1.759 364 K CA -0.446 55.957 56.287 0.194 0.000 0.545 364 K CB -0.925 31.688 32.500 0.189 0.000 1.715 364 K HN 0.395 nan 8.250 nan 0.000 0.364 365 P HA 0.000 nan 4.420 nan 0.000 0.261 365 P C 0.167 177.468 177.300 0.002 0.000 1.288 365 P CA 0.619 63.731 63.100 0.019 0.000 0.751 365 P CB -0.303 31.466 31.700 0.116 0.000 1.103 366 F N -0.281 119.590 119.950 -0.131 0.000 2.855 366 F HA 0.322 4.849 4.527 0.000 0.000 0.317 366 F C 0.722 176.450 175.800 -0.121 0.000 1.169 366 F CA -0.293 57.647 58.000 -0.100 0.000 1.299 366 F CB 0.329 39.304 39.000 -0.041 0.000 0.962 366 F HN -0.155 nan 8.300 nan 0.000 0.506 367 E N -0.199 119.922 120.200 -0.132 0.000 2.407 367 E HA 0.411 4.761 4.350 0.000 0.000 0.279 367 E C -1.565 174.823 176.600 -0.353 0.000 1.012 367 E CA -1.037 55.267 56.400 -0.161 0.000 0.800 367 E CB 2.394 32.052 29.700 -0.070 0.000 1.276 367 E HN -0.178 nan 8.360 nan 0.000 0.452 368 L N 2.061 123.153 121.223 -0.218 0.000 2.331 368 L HA 0.336 4.676 4.340 0.000 0.000 0.278 368 L C -0.374 176.414 176.870 -0.137 0.000 1.106 368 L CA 0.178 54.889 54.840 -0.216 0.000 0.824 368 L CB -0.227 41.790 42.059 -0.069 0.000 1.142 368 L HN 0.364 nan 8.230 nan 0.000 0.443 369 F N 2.114 122.046 119.950 -0.030 0.000 2.370 369 F HA 0.619 5.146 4.527 0.000 0.000 0.319 369 F C 0.350 176.131 175.800 -0.031 0.000 1.129 369 F CA -0.915 57.063 58.000 -0.037 0.000 1.109 369 F CB 1.064 40.023 39.000 -0.068 0.000 1.262 369 F HN 0.009 nan 8.300 nan 0.000 0.534 370 V N 1.306 121.335 119.914 0.191 0.000 2.655 370 V HA 0.324 4.444 4.120 0.000 0.000 0.301 370 V C -1.620 174.489 176.094 0.025 0.000 1.082 370 V CA -0.905 61.450 62.300 0.092 0.000 0.899 370 V CB 1.889 33.767 31.823 0.091 0.000 1.014 370 V HN 0.590 nan 8.190 nan 0.000 0.429 371 D N 2.758 123.154 120.400 -0.007 0.000 2.593 371 D HA 0.468 5.108 4.640 0.000 0.000 0.251 371 D C -0.550 175.719 176.300 -0.052 0.000 1.140 371 D CA -0.513 53.452 54.000 -0.060 0.000 0.855 371 D CB 1.655 42.395 40.800 -0.099 0.000 1.267 371 D HN 0.475 nan 8.370 nan 0.000 0.532 372 E N 2.482 122.640 120.200 -0.070 0.000 2.052 372 E HA 0.307 4.657 4.350 0.000 0.000 0.283 372 E C -0.331 176.223 176.600 -0.077 0.000 1.071 372 E CA -0.487 55.876 56.400 -0.062 0.000 0.851 372 E CB 0.855 30.514 29.700 -0.069 0.000 1.066 372 E HN 0.154 nan 8.360 nan 0.000 0.396 373 K N 1.879 122.245 120.400 -0.056 0.000 2.185 373 K HA 0.503 4.823 4.320 0.000 0.000 0.240 373 K C -0.118 176.457 176.600 -0.041 0.000 0.983 373 K CA -0.661 55.595 56.287 -0.052 0.000 0.873 373 K CB 1.422 33.895 32.500 -0.046 0.000 1.118 373 K HN 0.573 nan 8.250 nan 0.000 0.441 374 Q N -1.364 118.415 119.800 -0.036 0.000 3.090 374 Q HA 0.469 4.810 4.340 0.000 0.000 0.318 374 Q C -1.398 174.587 176.000 -0.025 0.000 0.870 374 Q CA -0.565 55.221 55.803 -0.029 0.000 0.872 374 Q CB -0.042 28.678 28.738 -0.029 0.000 1.578 374 Q HN 0.885 nan 8.270 nan 0.000 0.536 375 G N -0.345 108.445 108.800 -0.017 0.000 2.397 375 G HA2 0.313 4.273 3.960 0.000 0.000 0.453 375 G HA3 0.313 4.273 3.960 0.000 0.000 0.453 375 G C -2.382 172.512 174.900 -0.010 0.000 1.579 375 G CA -0.514 44.590 45.100 0.005 0.000 0.906 375 G HN 0.733 nan 8.290 nan 0.000 0.675 376 Y N 1.326 121.628 120.300 0.004 0.000 2.409 376 Y HA 0.667 5.217 4.550 0.000 0.000 0.339 376 Y C 1.153 177.054 175.900 0.001 0.000 1.033 376 Y CA 0.980 59.084 58.100 0.007 0.000 1.094 376 Y CB 1.838 40.305 38.460 0.011 0.000 1.210 376 Y HN 2.249 nan 8.280 nan 0.000 0.456 377 A N 1.711 124.755 122.820 0.373 0.000 1.475 377 A HA -0.222 4.098 4.320 0.000 0.000 0.222 377 A C 0.415 178.057 177.584 0.096 0.000 0.487 377 A CA 1.639 53.801 52.037 0.208 0.000 1.107 377 A CB -1.401 17.683 19.000 0.140 0.000 1.460 377 A HN 0.508 nan 8.150 nan 0.000 0.719 378 K N -0.492 119.950 120.400 0.070 0.000 2.149 378 K HA 0.673 4.993 4.320 0.000 0.000 0.241 378 K C 0.306 176.918 176.600 0.021 0.000 1.083 378 K CA 0.100 56.412 56.287 0.042 0.000 0.885 378 K CB 0.394 32.919 32.500 0.041 0.000 1.374 378 K HN 1.260 nan 8.250 nan 0.000 0.511 379 G N 0.233 109.049 108.800 0.026 0.000 2.566 379 G HA2 0.577 4.537 3.960 0.000 0.000 0.311 379 G HA3 0.577 4.537 3.960 0.000 0.000 0.311 379 G C -0.517 174.398 174.900 0.026 0.000 1.322 379 G CA -0.561 44.546 45.100 0.012 0.000 0.969 379 G HN 0.346 nan 8.290 nan 0.000 0.490 380 V N 0.249 120.170 119.914 0.011 0.000 3.184 380 V HA 0.955 5.075 4.120 0.000 0.000 0.308 380 V C -0.294 175.797 176.094 -0.006 0.000 1.243 380 V CA -1.208 61.102 62.300 0.017 0.000 1.058 380 V CB 1.670 33.501 31.823 0.013 0.000 1.183 380 V HN 1.320 nan 8.190 nan 0.000 0.471 381 L N -0.636 120.577 121.223 -0.016 0.000 3.076 381 L HA 0.539 4.879 4.340 0.000 0.000 0.240 381 L C -1.257 175.509 176.870 -0.173 0.000 0.982 381 L CA -0.069 54.725 54.840 -0.077 0.000 1.030 381 L CB 1.710 43.728 42.059 -0.069 0.000 1.560 381 L HN 0.979 nan 8.230 nan 0.000 0.432 382 T N 1.755 116.161 114.554 -0.246 0.000 2.912 382 T HA 0.440 4.790 4.350 0.000 0.000 0.288 382 T C -0.708 173.796 174.700 -0.325 0.000 1.030 382 T CA -0.343 61.493 62.100 -0.439 0.000 1.020 382 T CB 1.797 70.435 68.868 -0.383 0.000 1.056 382 T HN 0.529 nan 8.240 nan 0.000 0.480 383 Q N 1.855 121.421 119.800 -0.390 0.000 2.842 383 Q HA 0.360 4.700 4.340 0.000 0.000 0.323 383 Q C -0.596 175.269 176.000 -0.224 0.000 1.111 383 Q CA -0.381 55.238 55.803 -0.305 0.000 1.047 383 Q CB -0.134 28.396 28.738 -0.347 0.000 1.280 383 Q HN 0.296 nan 8.270 nan 0.000 0.475 384 K N 0.796 121.121 120.400 -0.126 0.000 2.149 384 K HA 0.614 4.934 4.320 0.000 0.000 0.245 384 K C -0.663 175.973 176.600 0.061 0.000 1.024 384 K CA -0.231 56.043 56.287 -0.021 0.000 0.899 384 K CB 0.680 33.200 32.500 0.033 0.000 1.038 384 K HN 0.547 nan 8.250 nan 0.000 0.496 385 L N -1.294 119.995 121.223 0.109 0.000 3.204 385 L HA 0.457 4.797 4.340 0.000 0.000 0.300 385 L C -0.688 176.265 176.870 0.139 0.000 0.932 385 L CA 0.129 55.077 54.840 0.180 0.000 1.041 385 L CB 1.260 43.481 42.059 0.269 0.000 1.617 385 L HN 0.776 nan 8.230 nan 0.000 0.369 386 G N 0.837 109.716 108.800 0.131 0.000 2.660 386 G HA2 -0.113 3.847 3.960 0.000 0.000 0.247 386 G HA3 -0.113 3.847 3.960 0.000 0.000 0.247 386 G C -2.175 172.789 174.900 0.106 0.000 1.328 386 G CA -0.061 45.110 45.100 0.119 0.000 0.884 386 G HN 0.607 nan 8.290 nan 0.000 0.531 387 P HA 0.072 nan 4.420 nan 0.000 0.225 387 P C 0.943 178.278 177.300 0.057 0.000 1.156 387 P CA 1.736 64.869 63.100 0.056 0.000 0.787 387 P CB 0.250 31.984 31.700 0.057 0.000 0.802 388 W N 0.189 121.498 121.300 0.016 0.000 4.654 388 W HA 0.333 4.993 4.660 0.000 0.000 0.196 388 W C 0.134 176.660 176.519 0.012 0.000 0.957 388 W CA 0.369 57.718 57.345 0.006 0.000 2.022 388 W CB 0.878 30.332 29.460 -0.009 0.000 0.791 388 W HN -0.270 nan 8.180 nan 0.000 0.953 389 R N 0.772 121.444 120.500 0.286 0.000 2.637 389 R HA -0.007 4.334 4.340 0.000 0.000 0.269 389 R C -0.918 175.447 176.300 0.108 0.000 0.712 389 R CA -0.247 55.950 56.100 0.162 0.000 0.836 389 R CB -0.243 30.145 30.300 0.147 0.000 1.502 389 R HN -0.074 nan 8.270 nan 0.000 0.346 390 R N 3.239 123.801 120.500 0.103 0.000 2.246 390 R HA 0.396 4.736 4.340 0.000 0.000 0.332 390 R C -2.430 173.895 176.300 0.042 0.000 0.974 390 R CA -1.870 54.272 56.100 0.071 0.000 0.837 390 R CB 1.132 31.484 30.300 0.087 0.000 1.145 390 R HN 0.047 nan 8.270 nan 0.000 0.467 391 P HA -0.119 nan 4.420 nan 0.000 0.264 391 P C -0.215 177.035 177.300 -0.084 0.000 1.179 391 P CA 0.119 63.182 63.100 -0.062 0.000 0.763 391 P CB 0.892 32.598 31.700 0.010 0.000 0.806 392 V N 1.521 121.328 119.914 -0.178 0.000 3.612 392 V HA 0.482 4.602 4.120 0.000 0.000 0.268 392 V C 0.299 176.240 176.094 -0.256 0.000 1.365 392 V CA 0.980 63.166 62.300 -0.190 0.000 1.044 392 V CB 0.252 31.941 31.823 -0.222 0.000 0.820 392 V HN 0.757 nan 8.190 nan 0.000 0.444 393 A N -0.952 121.693 122.820 -0.292 0.000 2.540 393 A HA 0.554 4.874 4.320 0.000 0.000 0.315 393 A C -1.657 175.767 177.584 -0.267 0.000 1.037 393 A CA -0.494 51.382 52.037 -0.269 0.000 0.940 393 A CB 0.179 19.025 19.000 -0.256 0.000 1.262 393 A HN 0.090 nan 8.150 nan 0.000 0.377 394 Y N 2.583 122.774 120.300 -0.182 0.000 2.539 394 Y HA 0.483 5.033 4.550 0.000 0.000 0.352 394 Y C 0.442 176.303 175.900 -0.065 0.000 1.004 394 Y CA 0.217 58.251 58.100 -0.109 0.000 1.278 394 Y CB 0.725 39.133 38.460 -0.088 0.000 1.136 394 Y HN 0.554 nan 8.280 nan 0.000 0.528 395 L N 4.068 125.294 121.223 0.005 0.000 2.322 395 L HA 0.724 5.064 4.340 0.000 0.000 0.279 395 L C -0.102 176.812 176.870 0.073 0.000 1.036 395 L CA -0.617 54.254 54.840 0.052 0.000 0.807 395 L CB 1.464 43.510 42.059 -0.021 0.000 1.226 395 L HN 0.623 nan 8.230 nan 0.000 0.433 396 S N 1.695 117.479 115.700 0.139 0.000 2.543 396 S HA 0.725 5.195 4.470 0.000 0.000 0.274 396 S C -1.102 173.616 174.600 0.196 0.000 1.149 396 S CA -1.061 57.213 58.200 0.123 0.000 0.866 396 S CB 2.833 66.087 63.200 0.091 0.000 1.111 396 S HN 0.515 nan 8.310 nan 0.000 0.457 397 K N 0.376 120.861 120.400 0.142 0.000 2.234 397 K HA 0.687 5.007 4.320 0.000 0.000 0.263 397 K C -0.992 175.676 176.600 0.113 0.000 1.006 397 K CA -0.720 55.658 56.287 0.152 0.000 0.854 397 K CB 1.365 33.927 32.500 0.102 0.000 1.497 397 K HN 0.773 nan 8.250 nan 0.000 0.417 398 K N -0.417 120.043 120.400 0.100 0.000 1.694 398 K HA 0.517 4.837 4.320 0.000 0.000 0.294 398 K C 0.037 176.675 176.600 0.063 0.000 0.847 398 K CA -0.820 55.514 56.287 0.079 0.000 0.439 398 K CB -0.604 31.954 32.500 0.096 0.000 3.046 398 K HN 0.450 nan 8.250 nan 0.000 1.079 399 L N 0.770 122.033 121.223 0.067 0.000 3.631 399 L HA -0.251 4.089 4.340 0.000 0.000 0.329 399 L C -1.043 175.859 176.870 0.053 0.000 1.170 399 L CA 1.573 56.450 54.840 0.061 0.000 1.293 399 L CB -0.568 41.528 42.059 0.062 0.000 1.329 399 L HN 0.999 nan 8.230 nan 0.000 0.551 400 D N -1.272 119.162 120.400 0.057 0.000 2.454 400 D HA 0.494 5.134 4.640 0.000 0.000 0.247 400 D C -2.006 174.329 176.300 0.059 0.000 1.129 400 D CA -1.633 52.403 54.000 0.061 0.000 0.877 400 D CB 1.358 42.206 40.800 0.080 0.000 1.082 400 D HN 0.113 nan 8.370 nan 0.000 0.537 401 P HA -0.108 nan 4.420 nan 0.000 0.207 401 P C 0.947 178.286 177.300 0.065 0.000 0.993 401 P CA 0.260 63.381 63.100 0.035 0.000 0.885 401 P CB 0.294 31.995 31.700 0.002 0.000 0.600 402 V N -1.904 118.052 119.914 0.070 0.000 3.577 402 V HA 0.525 4.646 4.120 0.000 0.000 0.294 402 V C 0.400 176.638 176.094 0.240 0.000 1.317 402 V CA 0.435 62.824 62.300 0.148 0.000 1.169 402 V CB -1.315 30.590 31.823 0.136 0.000 1.011 402 V HN 0.517 nan 8.190 nan 0.000 0.426 403 A N -0.064 122.866 122.820 0.184 0.000 1.449 403 A HA 0.628 4.948 4.320 0.000 0.000 0.222 403 A C -0.068 177.606 177.584 0.150 0.000 0.906 403 A CA 0.139 52.317 52.037 0.236 0.000 0.620 403 A CB -0.408 18.870 19.000 0.463 0.000 0.567 403 A HN 0.653 nan 8.150 nan 0.000 0.323 404 A N 1.033 123.931 122.820 0.129 0.000 2.419 404 A HA 0.609 4.930 4.320 0.000 0.000 0.233 404 A C 1.553 179.200 177.584 0.105 0.000 1.217 404 A CA 1.649 53.733 52.037 0.078 0.000 0.944 404 A CB -0.064 18.973 19.000 0.062 0.000 1.025 404 A HN 2.122 nan 8.150 nan 0.000 0.524 405 G N -1.171 107.726 108.800 0.161 0.000 2.570 405 G HA2 -0.043 3.917 3.960 0.000 0.000 0.209 405 G HA3 -0.043 3.917 3.960 0.000 0.000 0.209 405 G C 1.355 176.419 174.900 0.273 0.000 1.168 405 G CA 0.616 45.824 45.100 0.181 0.000 0.831 405 G HN 0.564 nan 8.290 nan 0.000 0.564 406 W N 2.220 123.564 121.300 0.074 0.000 2.280 406 W HA -0.104 4.556 4.660 0.000 0.000 0.332 406 W C -1.646 174.920 176.519 0.078 0.000 1.300 406 W CA 0.418 57.816 57.345 0.088 0.000 1.274 406 W CB -1.065 28.478 29.460 0.138 0.000 1.141 406 W HN 0.082 nan 8.180 nan 0.000 0.474 407 P HA -0.088 nan 4.420 nan 0.000 0.257 407 P C -2.124 175.111 177.300 -0.108 0.000 1.162 407 P CA 0.196 63.154 63.100 -0.238 0.000 0.762 407 P CB 0.626 32.228 31.700 -0.163 0.000 0.753 408 P HA 0.055 nan 4.420 nan 0.000 0.199 408 P C 0.110 177.422 177.300 0.020 0.000 1.059 408 P CA 0.755 63.840 63.100 -0.024 0.000 0.723 408 P CB 0.279 31.940 31.700 -0.065 0.000 0.680 409 C N -2.096 117.191 119.300 -0.021 0.000 3.255 409 C HA 0.435 4.895 4.460 0.000 0.000 0.282 409 C C 1.682 176.522 174.990 -0.251 0.000 1.441 409 C CA -0.151 58.872 59.018 0.008 0.000 1.785 409 C CB -1.408 26.428 27.740 0.160 0.000 2.583 409 C HN 0.247 nan 8.230 nan 0.000 0.615 410 L N -0.903 120.145 121.223 -0.290 0.000 2.678 410 L HA 0.252 4.592 4.340 0.000 0.000 0.187 410 L C 2.360 179.047 176.870 -0.304 0.000 1.073 410 L CA -0.023 54.595 54.840 -0.369 0.000 0.883 410 L CB -0.726 41.146 42.059 -0.312 0.000 1.501 410 L HN -0.014 nan 8.230 nan 0.000 0.488 411 R N 0.754 121.069 120.500 -0.309 0.000 2.303 411 R HA -0.127 4.214 4.340 0.000 0.000 0.225 411 R C 1.867 177.999 176.300 -0.281 0.000 1.114 411 R CA 1.215 57.120 56.100 -0.326 0.000 1.007 411 R CB -0.073 29.935 30.300 -0.487 0.000 0.861 411 R HN 0.360 nan 8.270 nan 0.000 0.471 412 M N -0.616 118.818 119.600 -0.276 0.000 2.102 412 M HA -0.118 4.362 4.480 0.000 0.000 0.259 412 M C 1.915 178.081 176.300 -0.224 0.000 1.083 412 M CA 1.214 56.361 55.300 -0.254 0.000 1.141 412 M CB 0.153 32.545 32.600 -0.348 0.000 1.318 412 M HN -0.088 nan 8.290 nan 0.000 0.421 413 V N 0.952 120.725 119.914 -0.234 0.000 2.794 413 V HA -0.248 3.872 4.120 0.000 0.000 0.260 413 V C 2.379 178.404 176.094 -0.114 0.000 1.103 413 V CA 1.629 63.842 62.300 -0.144 0.000 1.125 413 V CB -1.716 30.071 31.823 -0.059 0.000 0.702 413 V HN 0.597 nan 8.190 nan 0.000 0.494 414 A N 0.090 122.824 122.820 -0.145 0.000 1.898 414 A HA 0.103 4.423 4.320 0.000 0.000 0.214 414 A C 2.417 179.927 177.584 -0.124 0.000 1.183 414 A CA 1.483 53.442 52.037 -0.130 0.000 0.622 414 A CB -0.591 18.312 19.000 -0.162 0.000 0.824 414 A HN 0.537 nan 8.150 nan 0.000 0.444 415 A N -0.017 122.720 122.820 -0.139 0.000 1.969 415 A HA 0.017 4.337 4.320 0.000 0.000 0.218 415 A C 2.060 179.594 177.584 -0.084 0.000 1.169 415 A CA 1.344 53.312 52.037 -0.115 0.000 0.635 415 A CB -0.564 18.370 19.000 -0.111 0.000 0.810 415 A HN 0.502 nan 8.150 nan 0.000 0.445 416 I N -0.304 120.214 120.570 -0.086 0.000 2.133 416 I HA -0.212 3.958 4.170 0.000 0.000 0.238 416 I C 3.004 179.089 176.117 -0.053 0.000 1.074 416 I CA 0.969 62.231 61.300 -0.064 0.000 1.342 416 I CB -0.665 37.291 38.000 -0.074 0.000 1.053 416 I HN 0.306 nan 8.210 nan 0.000 0.404 417 A N 0.883 123.669 122.820 -0.057 0.000 1.915 417 A HA -0.217 4.103 4.320 0.000 0.000 0.220 417 A C 2.398 179.954 177.584 -0.046 0.000 1.198 417 A CA 2.576 54.586 52.037 -0.046 0.000 0.647 417 A CB -1.230 17.745 19.000 -0.041 0.000 0.825 417 A HN 0.298 nan 8.150 nan 0.000 0.456 418 V N -0.281 119.601 119.914 -0.052 0.000 2.667 418 V HA -0.156 3.964 4.120 0.000 0.000 0.252 418 V C 2.359 178.426 176.094 -0.045 0.000 1.065 418 V CA 1.431 63.702 62.300 -0.049 0.000 1.083 418 V CB -0.730 31.058 31.823 -0.059 0.000 0.692 418 V HN 0.611 nan 8.190 nan 0.000 0.468 419 L N 1.045 122.242 121.223 -0.043 0.000 1.943 419 L HA -0.192 4.148 4.340 0.000 0.000 0.215 419 L C 2.674 179.528 176.870 -0.026 0.000 1.074 419 L CA 2.588 57.410 54.840 -0.030 0.000 0.759 419 L CB -0.608 41.438 42.059 -0.021 0.000 0.888 419 L HN 0.579 nan 8.230 nan 0.000 0.433 420 T N -3.729 110.810 114.554 -0.025 0.000 3.163 420 T HA -0.142 4.208 4.350 0.000 0.000 0.260 420 T C 1.582 176.252 174.700 -0.051 0.000 1.156 420 T CA 0.710 62.794 62.100 -0.026 0.000 1.072 420 T CB -0.177 68.680 68.868 -0.019 0.000 0.937 420 T HN 0.308 nan 8.240 nan 0.000 0.528 421 K N 0.476 120.845 120.400 -0.053 0.000 2.262 421 K HA -0.012 4.308 4.320 0.000 0.000 0.200 421 K C 1.902 178.461 176.600 -0.068 0.000 1.049 421 K CA 0.720 56.968 56.287 -0.066 0.000 0.979 421 K CB 0.050 32.517 32.500 -0.054 0.000 0.773 421 K HN 0.227 nan 8.250 nan 0.000 0.474 422 D N 0.395 120.763 120.400 -0.054 0.000 2.162 422 D HA -0.021 4.619 4.640 0.000 0.000 0.203 422 D C 1.568 177.831 176.300 -0.062 0.000 0.967 422 D CA 1.040 55.009 54.000 -0.051 0.000 0.840 422 D CB 0.205 40.981 40.800 -0.039 0.000 0.972 422 D HN 0.178 nan 8.370 nan 0.000 0.482 423 A N 0.199 122.983 122.820 -0.060 0.000 1.929 423 A HA 0.127 4.448 4.320 0.000 0.000 0.216 423 A C 2.351 179.878 177.584 -0.096 0.000 1.176 423 A CA 1.697 53.692 52.037 -0.069 0.000 0.628 423 A CB -1.103 17.871 19.000 -0.043 0.000 0.816 423 A HN 0.330 nan 8.150 nan 0.000 0.444 424 G N -0.284 108.454 108.800 -0.103 0.000 2.432 424 G HA2 -0.263 3.697 3.960 0.000 0.000 0.219 424 G HA3 -0.263 3.697 3.960 0.000 0.000 0.219 424 G C 1.588 176.399 174.900 -0.148 0.000 1.135 424 G CA 1.144 46.156 45.100 -0.145 0.000 0.767 424 G HN 0.559 nan 8.290 nan 0.000 0.550 425 K N 0.126 120.458 120.400 -0.113 0.000 2.211 425 K HA 0.002 4.322 4.320 0.000 0.000 0.204 425 K C 2.444 178.990 176.600 -0.090 0.000 1.047 425 K CA 0.599 56.831 56.287 -0.092 0.000 0.935 425 K CB -0.240 32.216 32.500 -0.072 0.000 0.728 425 K HN 0.364 nan 8.250 nan 0.000 0.452 426 L N 0.387 121.546 121.223 -0.107 0.000 2.013 426 L HA -0.188 4.152 4.340 0.000 0.000 0.212 426 L C 2.027 178.821 176.870 -0.128 0.000 1.073 426 L CA 1.968 56.736 54.840 -0.119 0.000 0.753 426 L CB -0.836 41.138 42.059 -0.143 0.000 0.890 426 L HN 0.335 nan 8.230 nan 0.000 0.432 427 T N -3.018 111.443 114.554 -0.154 0.000 3.273 427 T HA 0.284 4.634 4.350 0.000 0.000 0.254 427 T C 0.790 175.415 174.700 -0.125 0.000 1.002 427 T CA -0.417 61.585 62.100 -0.163 0.000 0.913 427 T CB -0.302 68.427 68.868 -0.231 0.000 1.056 427 T HN 0.137 nan 8.240 nan 0.000 0.576 428 M N 1.567 121.135 119.600 -0.053 0.000 1.694 428 M HA 0.460 4.940 4.480 0.000 0.000 0.064 428 M C 1.882 178.331 176.300 0.248 0.000 0.903 428 M CA 1.361 56.704 55.300 0.073 0.000 0.257 428 M CB -1.336 31.277 32.600 0.022 0.000 0.458 428 M HN 0.374 nan 8.290 nan 0.000 0.179 429 G N -3.772 105.120 108.800 0.154 0.000 2.905 429 G HA2 -0.031 3.929 3.960 0.000 0.000 0.196 429 G HA3 -0.031 3.929 3.960 0.000 0.000 0.196 429 G C 0.429 175.326 174.900 -0.005 0.000 1.044 429 G CA 0.229 45.391 45.100 0.104 0.000 0.778 429 G HN 0.781 nan 8.290 nan 0.000 0.474 430 Q N -0.425 119.354 119.800 -0.034 0.000 2.834 430 Q HA 0.420 4.760 4.340 0.000 0.000 0.381 430 Q C -2.593 173.350 176.000 -0.094 0.000 0.691 430 Q CA -0.329 55.397 55.803 -0.128 0.000 0.899 430 Q CB 0.568 29.141 28.738 -0.275 0.000 1.163 430 Q HN 0.371 nan 8.270 nan 0.000 0.475 431 P HA 0.508 nan 4.420 nan 0.000 0.278 431 P C -1.059 176.180 177.300 -0.101 0.000 1.258 431 P CA -0.401 62.647 63.100 -0.087 0.000 0.811 431 P CB 0.739 32.407 31.700 -0.054 0.000 1.063 432 L N -0.919 120.206 121.223 -0.163 0.000 2.472 432 L HA 0.566 4.906 4.340 0.000 0.000 0.260 432 L C -1.247 175.571 176.870 -0.086 0.000 0.963 432 L CA -0.959 53.839 54.840 -0.070 0.000 0.829 432 L CB 1.603 43.632 42.059 -0.051 0.000 1.348 432 L HN 0.029 nan 8.230 nan 0.000 0.408 433 V N 4.250 124.164 119.914 0.001 0.000 2.383 433 V HA 0.444 4.565 4.120 0.000 0.000 0.275 433 V C 0.455 176.577 176.094 0.046 0.000 1.036 433 V CA -0.168 62.160 62.300 0.047 0.000 0.889 433 V CB 0.907 32.821 31.823 0.151 0.000 0.985 433 V HN 0.672 nan 8.190 nan 0.000 0.459 434 I N 5.958 126.556 120.570 0.047 0.000 2.764 434 I HA 0.448 4.618 4.170 0.000 0.000 0.294 434 I C 0.332 176.476 176.117 0.045 0.000 1.045 434 I CA 0.310 61.626 61.300 0.027 0.000 1.340 434 I CB 0.615 38.627 38.000 0.021 0.000 1.436 434 I HN 0.476 nan 8.210 nan 0.000 0.567 435 K N 3.710 124.123 120.400 0.022 0.000 2.542 435 K HA 0.888 5.208 4.320 0.000 0.000 0.259 435 K C -1.478 175.124 176.600 0.003 0.000 0.932 435 K CA -0.799 55.502 56.287 0.023 0.000 0.820 435 K CB 2.198 34.713 32.500 0.026 0.000 1.345 435 K HN 0.672 nan 8.250 nan 0.000 0.432 436 A N 1.694 124.515 122.820 0.002 0.000 2.586 436 A HA 0.632 4.952 4.320 0.000 0.000 0.290 436 A C -2.559 175.002 177.584 -0.038 0.000 1.086 436 A CA -0.975 51.054 52.037 -0.013 0.000 0.665 436 A CB 1.375 20.379 19.000 0.006 0.000 1.279 436 A HN 0.351 nan 8.150 nan 0.000 0.423 437 P HA 0.033 nan 4.420 nan 0.000 0.226 437 P C -0.136 176.970 177.300 -0.323 0.000 1.153 437 P CA 1.217 64.196 63.100 -0.202 0.000 0.777 437 P CB 0.055 31.607 31.700 -0.248 0.000 0.794 438 H N -1.345 117.715 119.070 -0.017 0.000 2.572 438 H HA 0.500 5.056 4.556 0.000 0.000 0.359 438 H C 0.014 175.331 175.328 -0.020 0.000 1.134 438 H CA -1.055 54.981 56.048 -0.021 0.000 1.187 438 H CB 1.928 31.668 29.762 -0.037 0.000 1.597 438 H HN -0.190 nan 8.280 nan 0.000 0.524 439 A N 3.542 126.433 122.820 0.120 0.000 2.929 439 A HA 0.159 4.479 4.320 0.000 0.000 0.279 439 A C 0.661 178.267 177.584 0.038 0.000 1.418 439 A CA -0.313 51.761 52.037 0.060 0.000 1.035 439 A CB -0.748 18.279 19.000 0.044 0.000 1.047 439 A HN 0.411 nan 8.150 nan 0.000 0.609 440 V N 0.260 120.192 119.914 0.030 0.000 2.720 440 V HA 0.138 4.258 4.120 0.000 0.000 0.307 440 V C 0.699 176.786 176.094 -0.013 0.000 1.071 440 V CA 2.086 64.377 62.300 -0.016 0.000 1.199 440 V CB 0.832 32.627 31.823 -0.046 0.000 0.900 440 V HN 0.910 nan 8.190 nan 0.000 0.494 441 E N 3.778 123.964 120.200 -0.024 0.000 1.306 441 E HA -0.017 4.333 4.350 0.000 0.000 0.217 441 E C 1.454 178.041 176.600 -0.021 0.000 1.057 441 E CA 0.484 56.873 56.400 -0.018 0.000 1.133 441 E CB -1.008 28.694 29.700 0.003 0.000 4.662 441 E HN 0.812 nan 8.360 nan 0.000 0.697 442 A N 1.762 124.573 122.820 -0.016 0.000 2.019 442 A HA -0.020 4.301 4.320 0.000 0.000 0.219 442 A C 1.663 179.234 177.584 -0.022 0.000 1.164 442 A CA 0.995 53.024 52.037 -0.013 0.000 0.644 442 A CB -0.248 18.748 19.000 -0.007 0.000 0.805 442 A HN 0.267 nan 8.150 nan 0.000 0.449 443 L N 0.195 121.394 121.223 -0.041 0.000 2.660 443 L HA 0.138 4.479 4.340 0.000 0.000 0.238 443 L C -0.154 176.674 176.870 -0.069 0.000 1.161 443 L CA 0.606 55.411 54.840 -0.059 0.000 0.937 443 L CB -1.027 40.976 42.059 -0.094 0.000 1.122 443 L HN 0.104 nan 8.230 nan 0.000 0.435 444 V N 0.539 120.422 119.914 -0.052 0.000 2.448 444 V HA 0.411 4.531 4.120 0.000 0.000 0.295 444 V C 0.600 176.674 176.094 -0.033 0.000 1.025 444 V CA -0.984 61.281 62.300 -0.058 0.000 0.859 444 V CB 1.806 33.596 31.823 -0.053 0.000 0.988 444 V HN 0.267 nan 8.190 nan 0.000 0.431 445 K N 3.100 123.482 120.400 -0.030 0.000 3.251 445 K HA -0.178 4.142 4.320 0.000 0.000 0.282 445 K C 0.284 176.891 176.600 0.012 0.000 1.201 445 K CA 0.973 57.257 56.287 -0.006 0.000 0.827 445 K CB -1.287 31.208 32.500 -0.008 0.000 1.286 445 K HN 0.952 nan 8.250 nan 0.000 0.503 446 Q N -1.754 118.058 119.800 0.020 0.000 1.668 446 Q HA 0.128 4.468 4.340 0.000 0.000 0.149 446 Q C -1.762 174.288 176.000 0.084 0.000 0.412 446 Q CA -0.470 55.357 55.803 0.041 0.000 0.676 446 Q CB 0.284 29.036 28.738 0.023 0.000 0.893 446 Q HN -0.040 nan 8.270 nan 0.000 0.213 447 P HA -0.040 nan 4.420 nan 0.000 0.218 447 P C -1.944 175.560 177.300 0.340 0.000 1.149 447 P CA 1.504 64.721 63.100 0.195 0.000 0.817 447 P CB -0.627 31.175 31.700 0.171 0.000 0.785 448 P HA -0.037 nan 4.420 nan 0.000 0.244 448 P C -0.230 177.173 177.300 0.172 0.000 1.211 448 P CA 0.898 63.975 63.100 -0.038 0.000 0.760 448 P CB -0.699 30.836 31.700 -0.276 0.000 0.961 449 D N -0.598 119.941 120.400 0.231 0.000 2.488 449 D HA -0.005 4.635 4.640 0.000 0.000 0.260 449 D C 1.274 177.722 176.300 0.246 0.000 1.273 449 D CA 0.596 54.705 54.000 0.181 0.000 0.912 449 D CB -0.045 40.830 40.800 0.126 0.000 0.982 449 D HN 0.150 nan 8.370 nan 0.000 0.492 450 R N -1.862 118.900 120.500 0.435 0.000 2.871 450 R HA 0.199 4.539 4.340 0.000 0.000 0.176 450 R C 0.976 177.591 176.300 0.525 0.000 0.830 450 R CA 0.068 56.412 56.100 0.406 0.000 1.160 450 R CB 0.102 30.547 30.300 0.241 0.000 1.614 450 R HN 0.408 nan 8.270 nan 0.000 0.596 451 W N -1.732 119.599 121.300 0.052 0.000 2.977 451 W HA 0.495 5.155 4.660 0.000 0.000 0.236 451 W C -0.637 175.908 176.519 0.044 0.000 1.053 451 W CA -0.525 56.850 57.345 0.049 0.000 1.375 451 W CB 0.601 30.098 29.460 0.063 0.000 0.814 451 W HN -0.305 nan 8.180 nan 0.000 0.713 452 L N 3.531 124.553 121.223 -0.334 0.000 2.290 452 L HA 0.280 4.621 4.340 0.000 0.000 0.284 452 L C 0.610 177.383 176.870 -0.162 0.000 1.078 452 L CA -0.211 54.406 54.840 -0.373 0.000 0.815 452 L CB 1.085 42.776 42.059 -0.612 0.000 1.162 452 L HN 0.226 nan 8.230 nan 0.000 0.435 453 S N 1.143 116.781 115.700 -0.103 0.000 2.222 453 S HA 0.310 4.780 4.470 0.000 0.000 0.173 453 S C -0.063 174.499 174.600 -0.064 0.000 1.466 453 S CA -0.864 57.302 58.200 -0.057 0.000 1.184 453 S CB -0.663 62.524 63.200 -0.022 0.000 1.168 453 S HN 0.555 nan 8.310 nan 0.000 0.475 454 N N 2.491 121.140 118.700 -0.084 0.000 3.229 454 N HA 0.529 5.269 4.740 0.000 0.000 0.275 454 N C 1.261 176.741 175.510 -0.050 0.000 1.225 454 N CA 0.102 53.109 53.050 -0.072 0.000 1.119 454 N CB 0.694 39.123 38.487 -0.096 0.000 1.392 454 N HN 0.608 nan 8.380 nan 0.000 0.520 455 A N 1.642 124.440 122.820 -0.036 0.000 2.766 455 A HA -0.276 4.045 4.320 0.000 0.000 0.234 455 A C 0.346 177.911 177.584 -0.031 0.000 1.284 455 A CA 1.314 53.334 52.037 -0.029 0.000 1.067 455 A CB -0.336 18.652 19.000 -0.020 0.000 0.598 455 A HN 0.619 nan 8.150 nan 0.000 0.486 456 R N -3.180 117.307 120.500 -0.022 0.000 2.318 456 R HA -0.113 4.227 4.340 0.000 0.000 0.352 456 R C 0.237 176.483 176.300 -0.089 0.000 1.046 456 R CA 1.079 57.161 56.100 -0.029 0.000 0.745 456 R CB -2.174 28.113 30.300 -0.020 0.000 2.292 456 R HN 0.890 nan 8.270 nan 0.000 0.475 457 M N -0.283 119.232 119.600 -0.142 0.000 2.160 457 M HA -0.091 4.389 4.480 0.000 0.000 0.264 457 M C 0.239 176.367 176.300 -0.286 0.000 1.073 457 M CA 2.176 57.366 55.300 -0.184 0.000 1.142 457 M CB 0.378 32.881 32.600 -0.162 0.000 1.358 457 M HN 0.616 nan 8.290 nan 0.000 0.422 458 T N -2.174 112.029 114.554 -0.586 0.000 2.605 458 T HA 0.311 4.661 4.350 0.000 0.000 0.216 458 T C -1.451 172.840 174.700 -0.683 0.000 0.812 458 T CA -0.559 61.194 62.100 -0.578 0.000 1.352 458 T CB 0.360 68.918 68.868 -0.516 0.000 1.694 458 T HN 0.347 nan 8.240 nan 0.000 0.440 459 H N 0.594 119.497 119.070 -0.278 0.000 3.542 459 H HA -0.113 4.443 4.556 0.000 0.000 0.325 459 H C -1.229 173.957 175.328 -0.237 0.000 0.928 459 H CA -0.469 55.377 56.048 -0.337 0.000 0.989 459 H CB -2.285 27.375 29.762 -0.169 0.000 1.497 459 H HN 0.529 nan 8.280 nan 0.000 0.349 460 Y N 1.617 121.964 120.300 0.079 0.000 2.881 460 Y HA -0.028 4.522 4.550 0.000 0.000 0.335 460 Y C 1.719 177.647 175.900 0.047 0.000 1.263 460 Y CA 0.404 58.528 58.100 0.040 0.000 1.572 460 Y CB 0.313 38.790 38.460 0.028 0.000 1.237 460 Y HN 0.447 nan 8.280 nan 0.000 0.568 461 Q N 1.996 121.892 119.800 0.160 0.000 2.700 461 Q HA 0.299 4.640 4.340 0.000 0.000 0.191 461 Q C 0.332 176.385 176.000 0.089 0.000 1.134 461 Q CA 0.031 55.890 55.803 0.094 0.000 1.193 461 Q CB 0.139 28.912 28.738 0.060 0.000 1.250 461 Q HN 0.789 nan 8.270 nan 0.000 0.670 462 A N 1.487 124.340 122.820 0.056 0.000 2.569 462 A HA 0.024 4.344 4.320 0.000 0.000 0.288 462 A C 0.571 178.182 177.584 0.045 0.000 1.326 462 A CA 0.208 52.272 52.037 0.044 0.000 0.978 462 A CB -1.452 17.569 19.000 0.034 0.000 1.054 462 A HN 0.504 nan 8.150 nan 0.000 0.558 463 L N 3.635 124.890 121.223 0.054 0.000 2.994 463 L HA 0.127 4.467 4.340 0.000 0.000 0.256 463 L C -0.272 176.612 176.870 0.023 0.000 1.315 463 L CA -0.195 54.667 54.840 0.038 0.000 1.143 463 L CB -1.453 40.630 42.059 0.040 0.000 1.530 463 L HN 0.691 nan 8.230 nan 0.000 0.422 464 L N 0.734 121.968 121.223 0.019 0.000 1.299 464 L HA -0.185 4.155 4.340 0.000 0.000 0.392 464 L C -0.689 176.182 176.870 0.003 0.000 1.003 464 L CA 0.143 54.986 54.840 0.006 0.000 1.227 464 L CB -0.523 41.539 42.059 0.005 0.000 0.619 464 L HN 0.283 nan 8.230 nan 0.000 0.333 465 L N 2.975 124.190 121.223 -0.012 0.000 2.982 465 L HA 0.352 4.692 4.340 0.000 0.000 0.262 465 L C -1.501 175.352 176.870 -0.030 0.000 0.932 465 L CA -0.225 54.610 54.840 -0.009 0.000 1.058 465 L CB 1.899 43.961 42.059 0.006 0.000 1.665 465 L HN 0.659 nan 8.230 nan 0.000 0.499 466 D N 3.215 123.601 120.400 -0.023 0.000 2.393 466 D HA 0.351 4.991 4.640 0.000 0.000 0.232 466 D C 0.260 176.546 176.300 -0.024 0.000 1.192 466 D CA 0.176 54.155 54.000 -0.035 0.000 0.882 466 D CB 1.132 41.918 40.800 -0.024 0.000 1.038 466 D HN 0.335 nan 8.370 nan 0.000 0.499 467 T N 1.963 116.490 114.554 -0.045 0.000 2.919 467 T HA -0.008 4.342 4.350 0.000 0.000 0.302 467 T C 0.259 174.915 174.700 -0.073 0.000 1.031 467 T CA -0.301 61.761 62.100 -0.063 0.000 1.127 467 T CB 0.683 69.498 68.868 -0.087 0.000 0.952 467 T HN 0.351 nan 8.240 nan 0.000 0.540 468 D N 1.620 121.953 120.400 -0.111 0.000 2.360 468 D HA 0.030 4.670 4.640 0.000 0.000 0.242 468 D C 1.319 177.531 176.300 -0.147 0.000 1.184 468 D CA -0.648 53.293 54.000 -0.097 0.000 0.930 468 D CB 0.726 41.497 40.800 -0.048 0.000 1.161 468 D HN 0.271 nan 8.370 nan 0.000 0.447 469 R N 1.482 121.937 120.500 -0.074 0.000 2.140 469 R HA -0.138 4.202 4.340 0.000 0.000 0.250 469 R C 1.659 177.888 176.300 -0.119 0.000 1.150 469 R CA 0.859 56.919 56.100 -0.066 0.000 0.966 469 R CB -1.234 29.052 30.300 -0.024 0.000 0.869 469 R HN 0.337 nan 8.270 nan 0.000 0.445 470 V N 0.702 120.493 119.914 -0.205 0.000 2.442 470 V HA -0.072 4.048 4.120 0.000 0.000 0.195 470 V C 0.676 176.495 176.094 -0.459 0.000 1.094 470 V CA 1.031 63.151 62.300 -0.300 0.000 1.202 470 V CB -0.162 31.449 31.823 -0.354 0.000 0.756 470 V HN 0.466 nan 8.190 nan 0.000 0.479 471 Q N -0.987 118.181 119.800 -1.053 0.000 4.018 471 Q HA 0.196 4.536 4.340 0.000 0.000 0.141 471 Q C -1.060 174.509 176.000 -0.719 0.000 0.839 471 Q CA 0.017 55.405 55.803 -0.692 0.000 0.928 471 Q CB -0.477 28.081 28.738 -0.300 0.000 1.522 471 Q HN 0.555 nan 8.270 nan 0.000 0.507 472 F N 0.241 120.202 119.950 0.018 0.000 2.671 472 F HA 0.561 5.088 4.527 0.000 0.000 0.303 472 F C 1.102 176.908 175.800 0.010 0.000 0.935 472 F CA 0.027 58.033 58.000 0.009 0.000 1.136 472 F CB 0.868 39.875 39.000 0.012 0.000 0.929 472 F HN 0.534 nan 8.300 nan 0.000 0.659 473 G N 2.572 111.462 108.800 0.151 0.000 3.322 473 G HA2 -0.005 3.955 3.960 0.000 0.000 0.686 473 G HA3 -0.005 3.955 3.960 0.000 0.000 0.686 473 G C -2.693 172.273 174.900 0.110 0.000 1.015 473 G CA -1.420 43.734 45.100 0.090 0.000 0.826 473 G HN 0.047 nan 8.290 nan 0.000 0.538 474 P HA 0.000 nan 4.420 nan 0.000 0.216 474 P CA 0.000 63.141 63.100 0.068 0.000 0.800 474 P CB 0.000 31.729 31.700 0.048 0.000 0.726