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 3geh_1_A DATA FIRST_RESID -2 DATA SEQUENCE GSHMAITGTI AAIATAIVPQ QGSVGIVRVS GSQAIAIAQT LFDAPGKQVW DATA SEQUENCE ESHRILYGYI RHPQTRQIVD EALLLLMKAP RSYTREDVVE FHCHGGIIAV DATA SEQUENCE QQVLQLCLES GARLAQPGEF TLRAFLNGRL DLTQAESIAD LVGARSPQAA DATA SEQUENCE QTALAGLQGK LAHPIRQLRA NCLDILAEIE ARIDFEEDLP PLDDEAIISD DATA SEQUENCE IENIAAEISQ LLATKDKGEL LRTGLKVAIV GRPNVGKSSL LNAWSQSDRA DATA SEQUENCE IVTDLPGTTR DVVESQLVVG GIPVQVLDXX XXXXXXXXXX XXXXXXXXQA DATA SEQUENCE ANTADLVLLT IDAATGWTTG DQEIYEQVKH RPLILVMNKI DLVEKQLITS DATA SEQUENCE LEYPENITQI VHTAAAQKQG IDSLETAILE IVQTGKVQAA DMDLAINQRQ DATA SEQUENCE AAALTQAKMS LEQVQATITQ QLPLDFWTID LRGAIQALGE ITGEEVTESV DATA SEQUENCE LDRIFSRFCI GK 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 -2 G HA2 0.000 nan 3.960 nan 0.000 0.244 -2 G HA3 0.000 3.966 3.960 0.010 0.000 0.244 -2 G C 0.000 174.792 174.900 -0.180 0.000 0.946 -2 G CA 0.000 45.024 45.100 -0.127 0.000 0.502 -1 S N 0.963 116.526 115.700 -0.228 0.000 3.024 -1 S HA -0.159 4.316 4.470 0.010 0.000 0.819 -1 S C 0.884 175.317 174.600 -0.278 0.000 0.863 -1 S CA 1.082 59.169 58.200 -0.190 0.000 1.423 -1 S CB -1.065 62.093 63.200 -0.071 0.000 1.032 -1 S HN 1.089 nan 8.310 nan 0.000 0.510 0 H N 4.869 123.934 119.070 -0.008 0.000 3.014 0 H HA 0.567 5.129 4.556 0.010 0.000 0.152 0 H C 1.961 177.278 175.328 -0.017 0.000 1.504 0 H CA 0.385 56.419 56.048 -0.024 0.000 1.589 0 H CB -0.089 29.653 29.762 -0.034 0.000 1.313 0 H HN 0.734 nan 8.280 nan 0.000 0.770 1 M N -1.505 118.178 119.600 0.138 0.000 2.871 1 M HA -0.266 4.220 4.480 0.010 0.000 0.174 1 M C -1.022 175.292 176.300 0.024 0.000 0.655 1 M CA 0.888 56.235 55.300 0.078 0.000 0.654 1 M CB -0.823 31.829 32.600 0.086 0.000 2.369 1 M HN 0.563 nan 8.290 nan 0.000 0.306 2 A N 0.952 123.778 122.820 0.011 0.000 2.442 2 A HA 0.695 5.020 4.320 0.010 0.000 0.284 2 A C -0.471 177.099 177.584 -0.024 0.000 1.058 2 A CA -0.608 51.420 52.037 -0.016 0.000 0.738 2 A CB 0.871 19.860 19.000 -0.018 0.000 1.242 2 A HN 0.310 nan 8.150 nan 0.000 0.421 3 I N 3.244 123.791 120.570 -0.037 0.000 2.436 3 I HA 0.198 4.374 4.170 0.010 0.000 0.289 3 I C 1.583 177.678 176.117 -0.036 0.000 1.083 3 I CA 0.606 61.879 61.300 -0.044 0.000 1.372 3 I CB 1.308 39.275 38.000 -0.054 0.000 1.408 3 I HN 0.898 nan 8.210 nan 0.000 0.516 4 T N 1.376 115.909 114.554 -0.035 0.000 3.075 4 T HA 0.247 4.603 4.350 0.010 0.000 0.251 4 T C 0.945 175.629 174.700 -0.026 0.000 0.979 4 T CA 0.351 62.434 62.100 -0.028 0.000 1.033 4 T CB 0.056 68.908 68.868 -0.027 0.000 1.104 4 T HN 0.534 nan 8.240 nan 0.000 0.473 5 G N 0.731 109.512 108.800 -0.031 0.000 2.574 5 G HA2 0.544 4.510 3.960 0.010 0.000 0.248 5 G HA3 0.544 4.510 3.960 0.010 0.000 0.248 5 G C -1.019 173.864 174.900 -0.029 0.000 1.422 5 G CA -0.383 44.701 45.100 -0.026 0.000 1.051 5 G HN 0.376 nan 8.290 nan 0.000 0.560 6 T N 0.642 115.183 114.554 -0.022 0.000 2.841 6 T HA 0.487 4.843 4.350 0.010 0.000 0.285 6 T C -0.180 174.502 174.700 -0.030 0.000 0.991 6 T CA -0.125 61.965 62.100 -0.017 0.000 0.966 6 T CB 1.020 69.900 68.868 0.019 0.000 0.962 6 T HN 0.586 nan 8.240 nan 0.000 0.438 7 I N 0.585 121.105 120.570 -0.084 0.000 2.562 7 I HA 0.995 5.171 4.170 0.010 0.000 0.301 7 I C -0.395 175.721 176.117 -0.001 0.000 1.003 7 I CA -1.201 60.021 61.300 -0.130 0.000 1.127 7 I CB 1.718 39.510 38.000 -0.348 0.000 1.304 7 I HN 0.648 nan 8.210 nan 0.000 0.446 8 A N 3.961 126.839 122.820 0.096 0.000 2.449 8 A HA 0.997 5.322 4.320 0.010 0.000 0.302 8 A C -0.782 176.964 177.584 0.270 0.000 1.048 8 A CA -0.229 51.965 52.037 0.262 0.000 0.708 8 A CB 1.673 20.784 19.000 0.185 0.000 1.274 8 A HN 1.422 nan 8.150 nan 0.000 0.410 9 A N 1.232 124.248 122.820 0.327 0.000 2.599 9 A HA 0.704 5.029 4.320 0.010 0.000 0.290 9 A C -0.742 176.892 177.584 0.083 0.000 1.101 9 A CA -0.540 51.620 52.037 0.205 0.000 0.674 9 A CB 0.665 19.837 19.000 0.287 0.000 1.277 9 A HN 1.798 nan 8.150 nan 0.000 0.419 10 I N -0.772 119.823 120.570 0.042 0.000 2.396 10 I HA 0.556 4.731 4.170 0.010 0.000 0.289 10 I C 0.775 176.855 176.117 -0.061 0.000 1.056 10 I CA 0.384 61.678 61.300 -0.011 0.000 1.365 10 I CB 0.021 38.020 38.000 -0.002 0.000 1.407 10 I HN 0.713 nan 8.210 nan 0.000 0.509 11 A N 4.816 127.560 122.820 -0.126 0.000 2.238 11 A HA 0.196 4.522 4.320 0.010 0.000 0.210 11 A C 1.112 178.605 177.584 -0.151 0.000 1.179 11 A CA 0.700 52.622 52.037 -0.191 0.000 0.827 11 A CB -0.333 18.493 19.000 -0.290 0.000 0.856 11 A HN 0.875 nan 8.150 nan 0.000 0.488 12 T N -3.309 111.175 114.554 -0.117 0.000 2.932 12 T HA 0.714 5.069 4.350 0.010 0.000 0.289 12 T C 0.080 174.744 174.700 -0.059 0.000 1.039 12 T CA -0.243 61.800 62.100 -0.095 0.000 1.024 12 T CB 1.512 70.317 68.868 -0.104 0.000 1.090 12 T HN 0.706 nan 8.240 nan 0.000 0.496 13 A N 1.220 124.011 122.820 -0.047 0.000 2.483 13 A HA 0.589 4.915 4.320 0.010 0.000 0.238 13 A C -0.128 177.440 177.584 -0.027 0.000 1.070 13 A CA -0.347 51.671 52.037 -0.031 0.000 0.770 13 A CB -0.627 18.356 19.000 -0.028 0.000 1.008 13 A HN 0.831 nan 8.150 nan 0.000 0.497 14 I N 2.029 122.589 120.570 -0.017 0.000 2.534 14 I HA 0.379 4.554 4.170 0.010 0.000 0.286 14 I C -0.588 175.525 176.117 -0.005 0.000 1.094 14 I CA -0.427 60.867 61.300 -0.011 0.000 1.055 14 I CB 2.157 40.152 38.000 -0.008 0.000 1.225 14 I HN 0.577 nan 8.210 nan 0.000 0.435 15 V N 3.562 123.474 119.914 -0.004 0.000 2.769 15 V HA 0.612 4.737 4.120 0.010 0.000 0.312 15 V C -2.285 173.810 176.094 0.002 0.000 1.061 15 V CA -1.769 60.530 62.300 -0.002 0.000 0.931 15 V CB 1.492 33.313 31.823 -0.004 0.000 1.010 15 V HN 0.400 nan 8.190 nan 0.000 0.433 16 P HA -0.130 nan 4.420 nan 0.000 0.216 16 P C 0.602 177.905 177.300 0.006 0.000 1.157 16 P CA 1.651 64.753 63.100 0.004 0.000 0.880 16 P CB 0.110 31.811 31.700 0.002 0.000 0.791 17 Q N -1.393 118.410 119.800 0.005 0.000 2.333 17 Q HA 0.234 4.580 4.340 0.010 0.000 0.365 17 Q C -0.529 175.476 176.000 0.008 0.000 0.882 17 Q CA -0.176 55.632 55.803 0.007 0.000 1.124 17 Q CB 0.702 29.443 28.738 0.005 0.000 1.345 17 Q HN 0.221 nan 8.270 nan 0.000 0.409 18 Q N -0.380 119.425 119.800 0.009 0.000 2.377 18 Q HA 0.607 4.953 4.340 0.010 0.000 0.279 18 Q C -0.474 175.532 176.000 0.010 0.000 1.049 18 Q CA -0.611 55.197 55.803 0.008 0.000 0.825 18 Q CB 2.391 31.130 28.738 0.002 0.000 1.401 18 Q HN 0.389 nan 8.270 nan 0.000 0.404 19 G N 0.940 109.746 108.800 0.010 0.000 3.399 19 G HA2 -0.200 3.766 3.960 0.010 0.000 0.685 19 G HA3 -0.200 3.766 3.960 0.010 0.000 0.685 19 G C 0.415 175.329 174.900 0.023 0.000 0.952 19 G CA 0.032 45.138 45.100 0.009 0.000 0.793 19 G HN 0.482 nan 8.290 nan 0.000 0.492 20 S N -0.191 115.524 115.700 0.024 0.000 2.382 20 S HA 0.161 4.637 4.470 0.010 0.000 0.228 20 S C 1.480 176.101 174.600 0.035 0.000 1.027 20 S CA 1.777 60.003 58.200 0.044 0.000 0.991 20 S CB -0.109 63.112 63.200 0.034 0.000 0.823 20 S HN 2.050 nan 8.310 nan 0.000 0.469 21 V N -1.988 117.927 119.914 0.001 0.000 3.078 21 V HA 0.957 5.083 4.120 0.010 0.000 0.311 21 V C -0.600 175.468 176.094 -0.043 0.000 1.138 21 V CA -0.464 61.820 62.300 -0.027 0.000 1.007 21 V CB 1.733 33.530 31.823 -0.042 0.000 1.045 21 V HN 0.116 nan 8.190 nan 0.000 0.432 22 G N 3.948 112.715 108.800 -0.055 0.000 2.719 22 G HA2 0.651 4.617 3.960 0.010 0.000 0.298 22 G HA3 0.651 4.617 3.960 0.010 0.000 0.298 22 G C -1.038 173.789 174.900 -0.122 0.000 1.433 22 G CA -0.788 44.265 45.100 -0.078 0.000 1.034 22 G HN 0.831 nan 8.290 nan 0.000 0.517 23 I N 1.188 121.638 120.570 -0.201 0.000 2.577 23 I HA 0.476 4.652 4.170 0.010 0.000 0.300 23 I C -0.285 175.771 176.117 -0.102 0.000 0.990 23 I CA -0.947 60.195 61.300 -0.263 0.000 1.283 23 I CB 1.595 39.343 38.000 -0.420 0.000 1.411 23 I HN 0.038 nan 8.210 nan 0.000 0.515 24 V N 5.780 125.693 119.914 -0.001 0.000 2.443 24 V HA 0.399 4.525 4.120 0.010 0.000 0.293 24 V C 0.110 176.264 176.094 0.100 0.000 1.021 24 V CA -0.727 61.618 62.300 0.074 0.000 0.848 24 V CB 2.009 33.926 31.823 0.156 0.000 0.998 24 V HN 0.682 nan 8.190 nan 0.000 0.424 25 R N 3.346 123.845 120.500 -0.001 0.000 2.346 25 R HA 0.794 5.140 4.340 0.010 0.000 0.311 25 R C -1.477 174.935 176.300 0.187 0.000 0.983 25 R CA -0.351 55.722 56.100 -0.045 0.000 0.880 25 R CB 1.833 31.900 30.300 -0.388 0.000 1.100 25 R HN 0.545 nan 8.270 nan 0.000 0.453 26 V N 2.226 122.264 119.914 0.206 0.000 2.540 26 V HA 0.452 4.578 4.120 0.010 0.000 0.302 26 V C -0.463 175.785 176.094 0.257 0.000 1.035 26 V CA -0.677 61.791 62.300 0.279 0.000 0.873 26 V CB 1.770 33.737 31.823 0.239 0.000 0.992 26 V HN 0.778 nan 8.190 nan 0.000 0.428 27 S N 2.245 118.102 115.700 0.262 0.000 2.541 27 S HA 0.951 5.427 4.470 0.010 0.000 0.280 27 S C -0.270 174.365 174.600 0.058 0.000 1.112 27 S CA 0.441 58.748 58.200 0.179 0.000 0.925 27 S CB 1.639 65.010 63.200 0.286 0.000 1.067 27 S HN 1.976 nan 8.310 nan 0.000 0.479 28 G N 1.658 110.488 108.800 0.049 0.000 2.353 28 G HA2 0.053 4.018 3.960 0.010 0.000 0.424 28 G HA3 0.053 4.018 3.960 0.010 0.000 0.424 28 G C 0.433 175.352 174.900 0.031 0.000 1.320 28 G CA 0.169 45.282 45.100 0.020 0.000 0.995 28 G HN 1.483 nan 8.290 nan 0.000 0.580 29 S N -0.996 114.717 115.700 0.021 0.000 2.507 29 S HA -0.017 4.459 4.470 0.010 0.000 0.235 29 S C 1.437 176.058 174.600 0.035 0.000 0.988 29 S CA 1.767 59.982 58.200 0.025 0.000 0.944 29 S CB 0.151 63.360 63.200 0.015 0.000 0.762 29 S HN 0.541 nan 8.310 nan 0.000 0.526 30 Q N 0.226 120.051 119.800 0.042 0.000 2.319 30 Q HA 0.421 4.766 4.340 0.010 0.000 0.202 30 Q C 2.139 178.187 176.000 0.080 0.000 0.896 30 Q CA 0.645 56.482 55.803 0.055 0.000 0.942 30 Q CB -0.036 28.733 28.738 0.051 0.000 1.083 30 Q HN 0.649 nan 8.270 nan 0.000 0.510 31 A N 1.478 124.345 122.820 0.079 0.000 1.849 31 A HA -0.196 4.130 4.320 0.010 0.000 0.217 31 A C 2.058 179.706 177.584 0.108 0.000 1.202 31 A CA 1.377 53.472 52.037 0.096 0.000 0.629 31 A CB -0.747 18.298 19.000 0.075 0.000 0.834 31 A HN 0.313 nan 8.150 nan 0.000 0.447 32 I N -0.369 120.257 120.570 0.094 0.000 2.361 32 I HA -0.257 3.918 4.170 0.010 0.000 0.251 32 I C 2.893 179.100 176.117 0.149 0.000 1.133 32 I CA 0.872 62.248 61.300 0.126 0.000 1.413 32 I CB -0.230 37.840 38.000 0.116 0.000 1.073 32 I HN 0.395 nan 8.210 nan 0.000 0.424 33 A N 0.775 123.661 122.820 0.110 0.000 1.978 33 A HA -0.177 4.148 4.320 0.010 0.000 0.220 33 A C 2.239 179.907 177.584 0.140 0.000 1.170 33 A CA 1.532 53.627 52.037 0.097 0.000 0.636 33 A CB -0.680 18.362 19.000 0.070 0.000 0.810 33 A HN 0.422 nan 8.150 nan 0.000 0.448 34 I N -0.769 119.906 120.570 0.174 0.000 2.406 34 I HA -0.144 4.032 4.170 0.010 0.000 0.249 34 I C 2.901 179.231 176.117 0.355 0.000 1.122 34 I CA 0.773 62.208 61.300 0.226 0.000 1.431 34 I CB -0.260 37.870 38.000 0.217 0.000 1.087 34 I HN 0.326 nan 8.210 nan 0.000 0.424 35 A N 0.226 123.280 122.820 0.391 0.000 1.902 35 A HA -0.285 4.041 4.320 0.010 0.000 0.217 35 A C 2.221 180.129 177.584 0.539 0.000 1.181 35 A CA 1.760 54.095 52.037 0.497 0.000 0.623 35 A CB -0.613 18.511 19.000 0.207 0.000 0.818 35 A HN 0.365 nan 8.150 nan 0.000 0.443 36 Q N -0.264 119.758 119.800 0.369 0.000 2.045 36 Q HA -0.180 4.165 4.340 0.010 0.000 0.206 36 Q C 2.117 178.229 176.000 0.187 0.000 0.991 36 Q CA 2.903 58.807 55.803 0.168 0.000 0.851 36 Q CB -0.477 28.280 28.738 0.031 0.000 0.911 36 Q HN 0.778 nan 8.270 nan 0.000 0.418 37 T N -2.861 111.813 114.554 0.200 0.000 3.129 37 T HA 0.154 4.510 4.350 0.010 0.000 0.251 37 T C 1.308 176.174 174.700 0.276 0.000 1.117 37 T CA 0.282 62.495 62.100 0.189 0.000 1.034 37 T CB 0.166 69.135 68.868 0.168 0.000 0.968 37 T HN 0.212 nan 8.240 nan 0.000 0.526 38 L N -1.742 119.674 121.223 0.321 0.000 2.766 38 L HA 0.516 4.862 4.340 0.010 0.000 0.241 38 L C -0.064 177.017 176.870 0.353 0.000 1.080 38 L CA -0.294 54.719 54.840 0.289 0.000 0.909 38 L CB 0.619 42.770 42.059 0.152 0.000 1.277 38 L HN 0.216 nan 8.230 nan 0.000 0.510 39 F N 1.747 121.900 119.950 0.338 0.000 2.371 39 F HA 0.259 4.792 4.527 0.010 0.000 0.363 39 F C 0.146 176.129 175.800 0.305 0.000 1.122 39 F CA -1.006 57.192 58.000 0.331 0.000 1.129 39 F CB 0.659 39.892 39.000 0.389 0.000 1.173 39 F HN -0.161 nan 8.300 nan 0.000 0.489 40 D N 5.588 125.901 120.400 -0.144 0.000 2.365 40 D HA 0.337 4.983 4.640 0.010 0.000 0.237 40 D C -0.935 175.271 176.300 -0.157 0.000 1.190 40 D CA -0.078 53.907 54.000 -0.025 0.000 0.867 40 D CB 1.013 41.841 40.800 0.046 0.000 1.050 40 D HN 0.577 nan 8.370 nan 0.000 0.491 41 A N 5.286 128.197 122.820 0.152 0.000 2.316 41 A HA 0.554 4.880 4.320 0.010 0.000 0.324 41 A C -2.345 175.362 177.584 0.206 0.000 1.375 41 A CA -1.292 50.859 52.037 0.190 0.000 0.882 41 A CB 0.557 19.824 19.000 0.444 0.000 1.152 41 A HN 0.410 nan 8.150 nan 0.000 0.512 42 P HA 0.323 nan 4.420 nan 0.000 0.270 42 P C 0.983 178.379 177.300 0.161 0.000 1.223 42 P CA 1.139 64.341 63.100 0.169 0.000 0.785 42 P CB 0.553 32.374 31.700 0.202 0.000 0.923 43 G N 1.452 110.331 108.800 0.132 0.000 2.366 43 G HA2 -0.332 3.633 3.960 0.010 0.000 0.299 43 G HA3 -0.332 3.633 3.960 0.010 0.000 0.299 43 G C 0.084 175.053 174.900 0.115 0.000 1.020 43 G CA 0.515 45.680 45.100 0.108 0.000 1.026 43 G HN 0.888 nan 8.290 nan 0.000 0.512 44 K N -1.491 118.991 120.400 0.137 0.000 4.444 44 K HA -0.273 4.053 4.320 0.010 0.000 0.281 44 K C 0.156 176.853 176.600 0.162 0.000 0.817 44 K CA 1.690 58.070 56.287 0.154 0.000 0.793 44 K CB -1.392 31.172 32.500 0.106 0.000 1.784 44 K HN 0.728 nan 8.250 nan 0.000 0.424 45 Q N 0.800 120.721 119.800 0.201 0.000 2.306 45 Q HA 0.406 4.752 4.340 0.010 0.000 0.241 45 Q C 0.211 176.337 176.000 0.210 0.000 0.948 45 Q CA -0.795 55.095 55.803 0.146 0.000 0.886 45 Q CB 1.963 30.750 28.738 0.082 0.000 1.227 45 Q HN 0.395 nan 8.270 nan 0.000 0.457 46 V N 1.901 121.891 119.914 0.127 0.000 2.555 46 V HA 0.029 4.155 4.120 0.010 0.000 0.286 46 V C -0.976 175.205 176.094 0.146 0.000 1.044 46 V CA -0.045 62.354 62.300 0.165 0.000 1.026 46 V CB 0.173 32.052 31.823 0.093 0.000 0.981 46 V HN 0.744 nan 8.190 nan 0.000 0.480 47 W N 5.717 127.027 121.300 0.015 0.000 1.889 47 W HA 0.447 5.112 4.660 0.010 0.000 0.373 47 W C 0.660 177.178 176.519 -0.001 0.000 0.663 47 W CA -0.437 56.911 57.345 0.005 0.000 2.177 47 W CB -0.057 29.412 29.460 0.015 0.000 1.819 47 W HN 0.622 nan 8.180 nan 0.000 0.505 48 E N -0.066 120.202 120.200 0.113 0.000 2.254 48 E HA 0.348 4.704 4.350 0.010 0.000 0.258 48 E C -0.023 176.604 176.600 0.045 0.000 1.033 48 E CA -0.827 55.623 56.400 0.083 0.000 0.893 48 E CB 1.361 31.098 29.700 0.062 0.000 1.204 48 E HN -0.196 nan 8.360 nan 0.000 0.425 49 S N 0.010 115.755 115.700 0.074 0.000 2.564 49 S HA 0.054 4.530 4.470 0.010 0.000 0.278 49 S C -0.603 174.108 174.600 0.184 0.000 1.333 49 S CA 0.061 58.330 58.200 0.116 0.000 1.048 49 S CB -0.064 63.249 63.200 0.187 0.000 0.900 49 S HN 0.640 nan 8.310 nan 0.000 0.505 50 H N -0.210 118.822 119.070 -0.063 0.000 2.756 50 H HA -0.135 4.427 4.556 0.010 0.000 0.315 50 H C -0.230 175.044 175.328 -0.090 0.000 1.210 50 H CA 1.164 57.169 56.048 -0.072 0.000 1.150 50 H CB -1.097 28.638 29.762 -0.045 0.000 1.463 50 H HN 0.434 nan 8.280 nan 0.000 0.427 51 R N 0.699 121.153 120.500 -0.076 0.000 2.561 51 R HA 0.583 4.929 4.340 0.010 0.000 0.297 51 R C -0.877 175.296 176.300 -0.211 0.000 0.969 51 R CA -0.721 55.310 56.100 -0.115 0.000 0.879 51 R CB 1.019 31.255 30.300 -0.107 0.000 1.178 51 R HN 0.293 nan 8.270 nan 0.000 0.445 52 I N 5.206 125.664 120.570 -0.188 0.000 2.395 52 I HA 0.272 4.448 4.170 0.010 0.000 0.289 52 I C -0.538 175.447 176.117 -0.221 0.000 1.023 52 I CA -0.645 60.515 61.300 -0.233 0.000 1.350 52 I CB 0.892 38.785 38.000 -0.178 0.000 1.409 52 I HN 0.331 nan 8.210 nan 0.000 0.507 53 L N 7.114 128.160 121.223 -0.295 0.000 2.342 53 L HA 0.454 4.799 4.340 0.010 0.000 0.271 53 L C -0.733 176.141 176.870 0.006 0.000 1.008 53 L CA -0.561 54.154 54.840 -0.209 0.000 0.818 53 L CB 1.530 43.319 42.059 -0.449 0.000 1.296 53 L HN 0.369 nan 8.230 nan 0.000 0.427 54 Y N 1.400 121.716 120.300 0.027 0.000 2.409 54 Y HA 0.833 5.389 4.550 0.009 0.000 0.339 54 Y C 0.236 176.146 175.900 0.017 0.000 1.033 54 Y CA 0.240 58.373 58.100 0.055 0.000 1.094 54 Y CB 1.767 40.197 38.460 -0.049 0.000 1.210 54 Y HN 0.668 nan 8.280 nan 0.000 0.456 55 G N 2.723 110.858 108.800 -1.108 0.000 2.452 55 G HA2 0.181 4.146 3.960 0.010 0.000 0.224 55 G HA3 0.181 4.146 3.960 0.010 0.000 0.224 55 G C -2.393 171.481 174.900 -1.710 0.000 1.208 55 G CA -0.884 43.280 45.100 -1.560 0.000 0.946 55 G HN 0.529 nan 8.290 nan 0.000 0.481 56 Y N 0.030 119.800 120.300 -0.883 0.000 2.331 56 Y HA 0.604 5.160 4.550 0.010 0.000 0.326 56 Y C 0.352 175.998 175.900 -0.424 0.000 1.020 56 Y CA -0.813 56.991 58.100 -0.493 0.000 1.136 56 Y CB 1.721 40.017 38.460 -0.273 0.000 1.157 56 Y HN 0.412 nan 8.280 nan 0.000 0.444 57 I N 5.254 125.776 120.570 -0.081 0.000 2.517 57 I HA 0.206 4.382 4.170 0.010 0.000 0.285 57 I C 0.733 176.862 176.117 0.021 0.000 1.106 57 I CA 0.466 61.782 61.300 0.027 0.000 1.402 57 I CB 0.517 38.542 38.000 0.042 0.000 1.399 57 I HN 0.816 nan 8.210 nan 0.000 0.535 58 R N 4.411 124.933 120.500 0.036 0.000 2.834 58 R HA 0.201 4.547 4.340 0.010 0.000 0.120 58 R C 0.255 176.574 176.300 0.032 0.000 1.716 58 R CA -0.642 55.481 56.100 0.038 0.000 1.406 58 R CB -0.356 29.974 30.300 0.049 0.000 1.249 58 R HN 0.612 nan 8.270 nan 0.000 0.451 59 H N 4.156 123.225 119.070 -0.001 0.000 3.145 59 H HA 0.166 4.728 4.556 0.010 0.000 0.288 59 H C -2.114 173.211 175.328 -0.006 0.000 0.969 59 H CA -1.378 54.668 56.048 -0.003 0.000 1.444 59 H CB 0.772 30.537 29.762 0.004 0.000 1.500 59 H HN 0.167 nan 8.280 nan 0.000 0.552 60 P HA 0.094 nan 4.420 nan 0.000 0.236 60 P C -0.309 176.878 177.300 -0.188 0.000 1.749 60 P CA -0.146 62.776 63.100 -0.296 0.000 0.994 60 P CB 0.431 32.050 31.700 -0.135 0.000 1.599 61 Q N -2.186 117.557 119.800 -0.096 0.000 2.408 61 Q HA -0.103 4.243 4.340 0.010 0.000 0.195 61 Q C -0.029 176.095 176.000 0.207 0.000 0.615 61 Q CA 1.860 57.800 55.803 0.228 0.000 1.337 61 Q CB -2.359 26.426 28.738 0.078 0.000 1.126 61 Q HN 0.302 nan 8.270 nan 0.000 0.960 62 T N -1.780 112.886 114.554 0.186 0.000 1.850 62 T HA 0.574 4.929 4.350 0.010 0.000 0.176 62 T C 0.597 175.369 174.700 0.119 0.000 0.702 62 T CA 0.071 62.233 62.100 0.104 0.000 1.184 62 T CB 0.451 69.347 68.868 0.046 0.000 3.221 62 T HN -0.003 nan 8.240 nan 0.000 0.405 63 R N 0.235 120.783 120.500 0.081 0.000 2.371 63 R HA 0.210 4.555 4.340 0.010 0.000 0.261 63 R C -0.209 176.110 176.300 0.032 0.000 0.768 63 R CA -0.126 56.018 56.100 0.072 0.000 0.992 63 R CB -0.106 30.209 30.300 0.025 0.000 1.687 63 R HN 0.548 nan 8.270 nan 0.000 0.463 64 Q N 2.042 121.854 119.800 0.019 0.000 2.388 64 Q HA -0.003 4.343 4.340 0.010 0.000 0.302 64 Q C -0.042 175.951 176.000 -0.013 0.000 1.149 64 Q CA 0.322 56.120 55.803 -0.007 0.000 1.014 64 Q CB 0.105 28.837 28.738 -0.010 0.000 1.072 64 Q HN 0.251 nan 8.270 nan 0.000 0.395 65 I N 4.175 124.727 120.570 -0.029 0.000 2.710 65 I HA -0.161 4.015 4.170 0.010 0.000 0.286 65 I C 0.464 176.574 176.117 -0.012 0.000 1.181 65 I CA 0.048 61.332 61.300 -0.027 0.000 1.430 65 I CB 0.760 38.717 38.000 -0.072 0.000 1.367 65 I HN 0.596 nan 8.210 nan 0.000 0.577 66 V N 5.553 125.470 119.914 0.004 0.000 3.048 66 V HA 0.226 4.351 4.120 0.010 0.000 0.241 66 V C -0.015 176.101 176.094 0.038 0.000 1.129 66 V CA 0.698 63.000 62.300 0.004 0.000 1.128 66 V CB 0.126 31.937 31.823 -0.021 0.000 0.849 66 V HN 0.828 nan 8.190 nan 0.000 0.475 67 D N -0.892 119.553 120.400 0.074 0.000 2.663 67 D HA 0.137 4.783 4.640 0.010 0.000 0.233 67 D C -1.169 175.238 176.300 0.179 0.000 1.240 67 D CA -0.476 53.608 54.000 0.139 0.000 0.774 67 D CB 1.863 42.760 40.800 0.163 0.000 1.443 67 D HN 0.149 nan 8.370 nan 0.000 0.441 68 E N 1.463 121.812 120.200 0.248 0.000 2.003 68 E HA 0.548 4.904 4.350 0.010 0.000 0.279 68 E C -1.274 175.384 176.600 0.097 0.000 1.132 68 E CA -0.319 56.193 56.400 0.187 0.000 0.888 68 E CB 0.344 30.233 29.700 0.315 0.000 1.056 68 E HN 0.406 nan 8.360 nan 0.000 0.399 69 A N 4.788 127.598 122.820 -0.017 0.000 2.435 69 A HA 0.639 4.965 4.320 0.010 0.000 0.296 69 A C -1.075 176.606 177.584 0.161 0.000 1.147 69 A CA -0.774 51.334 52.037 0.118 0.000 0.775 69 A CB 1.187 20.362 19.000 0.290 0.000 1.340 69 A HN 0.647 nan 8.150 nan 0.000 0.427 70 L N 0.805 122.105 121.223 0.129 0.000 2.309 70 L HA 0.528 4.874 4.340 0.010 0.000 0.282 70 L C -0.929 175.792 176.870 -0.248 0.000 1.036 70 L CA -0.781 54.057 54.840 -0.005 0.000 0.806 70 L CB 1.554 43.553 42.059 -0.099 0.000 1.220 70 L HN 0.660 nan 8.230 nan 0.000 0.429 71 L N 3.634 124.481 121.223 -0.627 0.000 2.322 71 L HA 0.563 4.909 4.340 0.010 0.000 0.281 71 L C -1.077 175.358 176.870 -0.726 0.000 1.014 71 L CA -0.223 54.039 54.840 -0.964 0.000 0.815 71 L CB 1.556 42.533 42.059 -1.803 0.000 1.247 71 L HN 0.338 nan 8.230 nan 0.000 0.421 72 L N 5.733 126.569 121.223 -0.645 0.000 2.322 72 L HA 0.563 4.909 4.340 0.010 0.000 0.281 72 L C -0.842 175.765 176.870 -0.437 0.000 1.014 72 L CA -0.034 54.505 54.840 -0.503 0.000 0.815 72 L CB 1.727 43.519 42.059 -0.446 0.000 1.247 72 L HN 0.516 nan 8.230 nan 0.000 0.421 73 L N 4.612 125.612 121.223 -0.372 0.000 2.313 73 L HA 0.607 4.953 4.340 0.010 0.000 0.283 73 L C -0.524 176.193 176.870 -0.255 0.000 1.013 73 L CA -0.294 54.379 54.840 -0.279 0.000 0.816 73 L CB 1.544 43.465 42.059 -0.230 0.000 1.236 73 L HN 0.585 nan 8.230 nan 0.000 0.419 74 M N 4.316 123.795 119.600 -0.203 0.000 1.980 74 M HA 0.334 4.819 4.480 0.010 0.000 0.282 74 M C -0.416 175.863 176.300 -0.034 0.000 0.878 74 M CA -0.223 54.956 55.300 -0.201 0.000 0.900 74 M CB 1.680 34.119 32.600 -0.267 0.000 1.577 74 M HN 0.435 nan 8.290 nan 0.000 0.396 75 K N 1.505 121.924 120.400 0.032 0.000 2.362 75 K HA 0.863 5.189 4.320 0.010 0.000 0.245 75 K C 0.603 177.249 176.600 0.077 0.000 1.040 75 K CA 0.510 56.832 56.287 0.057 0.000 0.961 75 K CB 0.968 33.507 32.500 0.066 0.000 1.252 75 K HN 0.677 nan 8.250 nan 0.000 0.503 76 A N -0.175 122.681 122.820 0.059 0.000 6.086 76 A HA -0.145 4.181 4.320 0.010 0.000 0.252 76 A C -2.076 175.537 177.584 0.048 0.000 2.197 76 A CA 0.325 52.392 52.037 0.050 0.000 0.706 76 A CB -2.270 16.761 19.000 0.052 0.000 1.023 76 A HN 0.685 nan 8.150 nan 0.000 0.358 77 P HA 0.172 nan 4.420 nan 0.000 0.257 77 P C 0.353 177.684 177.300 0.050 0.000 1.325 77 P CA 0.591 63.712 63.100 0.033 0.000 0.850 77 P CB -0.113 31.596 31.700 0.016 0.000 1.324 78 R N 1.185 121.734 120.500 0.083 0.000 3.956 78 R HA 0.294 4.639 4.340 0.010 0.000 0.237 78 R C 0.030 176.440 176.300 0.184 0.000 1.552 78 R CA 0.063 56.242 56.100 0.131 0.000 1.529 78 R CB -0.263 30.119 30.300 0.136 0.000 1.376 78 R HN 0.199 nan 8.270 nan 0.000 0.733 79 S N -1.190 114.582 115.700 0.119 0.000 2.776 79 S HA 0.116 4.592 4.470 0.010 0.000 0.292 79 S C 0.200 174.884 174.600 0.139 0.000 1.187 79 S CA -0.874 57.396 58.200 0.116 0.000 0.834 79 S CB 0.526 63.783 63.200 0.096 0.000 1.199 79 S HN 0.287 nan 8.310 nan 0.000 0.514 80 Y N 1.686 122.013 120.300 0.045 0.000 2.163 80 Y HA -0.017 4.540 4.550 0.010 0.000 0.288 80 Y C 2.607 178.558 175.900 0.084 0.000 1.136 80 Y CA 2.704 60.842 58.100 0.063 0.000 1.147 80 Y CB -0.487 38.005 38.460 0.053 0.000 0.987 80 Y HN 0.882 nan 8.280 nan 0.000 0.509 81 T N -2.893 111.777 114.554 0.194 0.000 3.086 81 T HA 0.235 4.591 4.350 0.010 0.000 0.250 81 T C 1.053 175.773 174.700 0.033 0.000 1.074 81 T CA 0.275 62.438 62.100 0.105 0.000 0.988 81 T CB 0.119 69.108 68.868 0.203 0.000 0.988 81 T HN 0.360 nan 8.240 nan 0.000 0.530 82 R N 0.116 120.638 120.500 0.037 0.000 3.862 82 R HA -0.135 4.211 4.340 0.010 0.000 0.470 82 R C -0.115 176.203 176.300 0.030 0.000 0.879 82 R CA 1.505 57.617 56.100 0.021 0.000 1.508 82 R CB -1.661 28.632 30.300 -0.011 0.000 2.170 82 R HN 0.643 nan 8.270 nan 0.000 0.496 83 E N 1.024 121.250 120.200 0.043 0.000 2.359 83 E HA 0.164 4.520 4.350 0.010 0.000 0.255 83 E C -0.272 176.360 176.600 0.054 0.000 1.191 83 E CA -0.828 55.596 56.400 0.040 0.000 0.952 83 E CB 0.389 30.111 29.700 0.037 0.000 1.152 83 E HN -0.059 nan 8.360 nan 0.000 0.496 84 D N 0.682 121.110 120.400 0.047 0.000 2.417 84 D HA 0.138 4.784 4.640 0.010 0.000 0.250 84 D C -1.050 175.283 176.300 0.054 0.000 1.166 84 D CA 0.263 54.291 54.000 0.046 0.000 0.881 84 D CB 0.838 41.664 40.800 0.044 0.000 1.164 84 D HN -0.052 nan 8.370 nan 0.000 0.467 85 V N 3.451 123.386 119.914 0.034 0.000 2.487 85 V HA 0.422 4.548 4.120 0.010 0.000 0.298 85 V C 0.005 176.066 176.094 -0.055 0.000 1.028 85 V CA -0.821 61.496 62.300 0.030 0.000 0.860 85 V CB 1.906 33.761 31.823 0.052 0.000 0.991 85 V HN 0.389 nan 8.190 nan 0.000 0.427 86 V N 2.023 121.891 119.914 -0.076 0.000 2.864 86 V HA 0.797 4.923 4.120 0.010 0.000 0.314 86 V C -0.710 175.222 176.094 -0.269 0.000 1.073 86 V CA -0.578 61.583 62.300 -0.231 0.000 0.956 86 V CB 2.196 33.844 31.823 -0.293 0.000 1.023 86 V HN 0.886 nan 8.190 nan 0.000 0.435 87 E N 2.470 122.434 120.200 -0.394 0.000 2.263 87 E HA 0.520 4.876 4.350 0.010 0.000 0.268 87 E C -1.872 174.538 176.600 -0.317 0.000 0.884 87 E CA -0.398 55.862 56.400 -0.233 0.000 0.766 87 E CB 2.353 32.054 29.700 0.003 0.000 1.196 87 E HN 0.714 nan 8.360 nan 0.000 0.416 88 F N 2.255 122.238 119.950 0.056 0.000 2.411 88 F HA 0.239 4.772 4.527 0.010 0.000 0.355 88 F C 0.679 176.560 175.800 0.135 0.000 1.117 88 F CA -0.431 57.612 58.000 0.072 0.000 1.139 88 F CB 0.749 39.788 39.000 0.065 0.000 1.120 88 F HN 0.345 nan 8.300 nan 0.000 0.493 89 H N 3.606 122.712 119.070 0.060 0.000 2.746 89 H HA 0.282 4.844 4.556 0.009 0.000 0.269 89 H C -0.396 174.942 175.328 0.018 0.000 1.248 89 H CA -0.781 55.270 56.048 0.004 0.000 1.258 89 H CB 0.521 30.246 29.762 -0.062 0.000 1.441 89 H HN 0.644 nan 8.280 nan 0.000 0.508 90 C N 1.001 120.359 119.300 0.097 0.000 2.403 90 C HA 0.053 4.519 4.460 0.010 0.000 0.361 90 C C 2.012 177.003 174.990 0.002 0.000 1.274 90 C CA -0.550 58.514 59.018 0.077 0.000 2.433 90 C CB 0.593 28.389 27.740 0.093 0.000 2.323 90 C HN 0.845 nan 8.230 nan 0.000 0.614 91 H N 0.525 119.632 119.070 0.061 0.000 2.293 91 H HA 0.174 4.735 4.556 0.010 0.000 0.300 91 H C 1.671 177.014 175.328 0.025 0.000 1.082 91 H CA 1.906 57.981 56.048 0.045 0.000 1.308 91 H CB -0.541 29.247 29.762 0.045 0.000 1.375 91 H HN 1.064 nan 8.280 nan 0.000 0.495 92 G N -0.107 108.781 108.800 0.146 0.000 2.547 92 G HA2 -0.116 3.850 3.960 0.010 0.000 0.226 92 G HA3 -0.116 3.850 3.960 0.010 0.000 0.226 92 G C 0.661 175.597 174.900 0.059 0.000 0.871 92 G CA 0.224 45.367 45.100 0.072 0.000 1.142 92 G HN 0.716 nan 8.290 nan 0.000 0.362 93 G N 0.977 109.806 108.800 0.048 0.000 3.226 93 G HA2 0.598 4.564 3.960 0.010 0.000 0.190 93 G HA3 0.598 4.564 3.960 0.010 0.000 0.190 93 G C 1.462 176.373 174.900 0.019 0.000 1.988 93 G CA 0.230 45.347 45.100 0.028 0.000 0.859 93 G HN 1.493 nan 8.290 nan 0.000 0.631 94 I N -1.583 118.994 120.570 0.013 0.000 4.018 94 I HA 0.414 4.590 4.170 0.010 0.000 0.337 94 I C 1.140 177.262 176.117 0.008 0.000 1.327 94 I CA -0.093 61.213 61.300 0.009 0.000 1.100 94 I CB 0.430 38.433 38.000 0.005 0.000 1.025 94 I HN 0.054 nan 8.210 nan 0.000 0.396 95 I N 1.710 122.287 120.570 0.011 0.000 2.900 95 I HA 0.213 4.389 4.170 0.010 0.000 0.251 95 I C 2.840 178.963 176.117 0.011 0.000 1.102 95 I CA 1.301 62.606 61.300 0.008 0.000 1.457 95 I CB -1.127 36.875 38.000 0.004 0.000 1.285 95 I HN 0.246 nan 8.210 nan 0.000 0.459 96 A N 1.782 124.617 122.820 0.025 0.000 1.883 96 A HA -0.180 4.146 4.320 0.010 0.000 0.217 96 A C 2.400 179.997 177.584 0.022 0.000 1.186 96 A CA 2.831 54.889 52.037 0.035 0.000 0.624 96 A CB -1.183 17.863 19.000 0.077 0.000 0.822 96 A HN 0.322 nan 8.150 nan 0.000 0.444 97 V N -2.266 117.662 119.914 0.023 0.000 2.343 97 V HA -0.329 3.797 4.120 0.010 0.000 0.247 97 V C 2.237 178.332 176.094 0.001 0.000 1.051 97 V CA 2.247 64.555 62.300 0.013 0.000 1.036 97 V CB -1.405 30.424 31.823 0.011 0.000 0.654 97 V HN 0.604 nan 8.190 nan 0.000 0.451 98 Q N -0.086 119.715 119.800 0.001 0.000 2.061 98 Q HA -0.304 4.041 4.340 0.010 0.000 0.204 98 Q C 2.480 178.471 176.000 -0.015 0.000 0.984 98 Q CA 2.421 58.222 55.803 -0.003 0.000 0.846 98 Q CB -0.232 28.505 28.738 -0.001 0.000 0.902 98 Q HN 0.724 nan 8.270 nan 0.000 0.421 99 Q N -0.191 119.598 119.800 -0.019 0.000 2.084 99 Q HA -0.137 4.208 4.340 0.010 0.000 0.202 99 Q C 2.000 177.963 176.000 -0.060 0.000 0.978 99 Q CA 1.378 57.160 55.803 -0.034 0.000 0.844 99 Q CB 0.099 28.821 28.738 -0.026 0.000 0.898 99 Q HN 0.178 nan 8.270 nan 0.000 0.426 100 V N 0.174 120.046 119.914 -0.069 0.000 2.323 100 V HA -0.211 3.915 4.120 0.010 0.000 0.244 100 V C 2.101 178.118 176.094 -0.129 0.000 1.041 100 V CA 1.404 63.620 62.300 -0.141 0.000 1.025 100 V CB -0.661 31.073 31.823 -0.147 0.000 0.656 100 V HN 0.393 nan 8.190 nan 0.000 0.451 101 L N 0.431 121.621 121.223 -0.056 0.000 2.013 101 L HA -0.225 4.120 4.340 0.010 0.000 0.212 101 L C 2.466 179.323 176.870 -0.023 0.000 1.073 101 L CA 2.366 57.197 54.840 -0.016 0.000 0.753 101 L CB -0.961 41.105 42.059 0.012 0.000 0.890 101 L HN 0.389 nan 8.230 nan 0.000 0.432 102 Q N -0.746 119.035 119.800 -0.031 0.000 2.096 102 Q HA -0.197 4.148 4.340 0.010 0.000 0.204 102 Q C 2.020 177.991 176.000 -0.048 0.000 0.982 102 Q CA 1.927 57.711 55.803 -0.031 0.000 0.850 102 Q CB -0.578 28.141 28.738 -0.032 0.000 0.901 102 Q HN 0.470 nan 8.270 nan 0.000 0.422 103 L N -0.528 120.647 121.223 -0.080 0.000 2.191 103 L HA -0.147 4.199 4.340 0.010 0.000 0.212 103 L C 2.312 179.134 176.870 -0.080 0.000 1.103 103 L CA 1.102 55.878 54.840 -0.106 0.000 0.769 103 L CB -0.996 40.969 42.059 -0.156 0.000 0.908 103 L HN 0.374 nan 8.230 nan 0.000 0.438 104 C N -1.297 117.966 119.300 -0.061 0.000 2.476 104 C HA -0.079 4.387 4.460 0.010 0.000 0.278 104 C C 2.704 177.707 174.990 0.022 0.000 1.274 104 C CA 0.096 59.115 59.018 0.000 0.000 1.713 104 C CB -0.688 27.076 27.740 0.041 0.000 2.039 104 C HN 0.443 nan 8.230 nan 0.000 0.484 105 L N 0.614 121.844 121.223 0.012 0.000 2.079 105 L HA -0.184 4.161 4.340 0.010 0.000 0.210 105 L C 2.467 179.341 176.870 0.007 0.000 1.081 105 L CA 1.636 56.484 54.840 0.014 0.000 0.752 105 L CB -0.843 41.221 42.059 0.009 0.000 0.896 105 L HN 0.458 nan 8.230 nan 0.000 0.433 106 E N -0.393 119.803 120.200 -0.007 0.000 2.268 106 E HA -0.100 4.256 4.350 0.010 0.000 0.195 106 E C 1.455 178.057 176.600 0.004 0.000 0.995 106 E CA 0.793 57.187 56.400 -0.010 0.000 0.836 106 E CB 0.106 29.785 29.700 -0.035 0.000 0.763 106 E HN 0.293 nan 8.360 nan 0.000 0.491 107 S N -0.495 115.214 115.700 0.015 0.000 2.618 107 S HA 0.247 4.723 4.470 0.010 0.000 0.242 107 S C 0.822 175.450 174.600 0.047 0.000 0.972 107 S CA 0.360 58.584 58.200 0.040 0.000 1.004 107 S CB 0.944 64.180 63.200 0.059 0.000 0.778 107 S HN 0.453 nan 8.310 nan 0.000 0.459 108 G N 1.112 109.933 108.800 0.035 0.000 2.131 108 G HA2 -0.143 3.823 3.960 0.010 0.000 0.223 108 G HA3 -0.143 3.823 3.960 0.010 0.000 0.223 108 G C 0.077 174.997 174.900 0.034 0.000 0.990 108 G CA -0.166 44.953 45.100 0.032 0.000 0.671 108 G HN 0.827 nan 8.290 nan 0.000 0.521 109 A N -0.041 122.804 122.820 0.040 0.000 2.303 109 A HA 0.869 5.195 4.320 0.010 0.000 0.317 109 A C 0.548 178.148 177.584 0.027 0.000 1.149 109 A CA 0.271 52.333 52.037 0.042 0.000 0.822 109 A CB 0.618 19.660 19.000 0.069 0.000 1.131 109 A HN 1.228 nan 8.150 nan 0.000 0.493 110 R N 1.737 122.246 120.500 0.015 0.000 2.598 110 R HA 0.620 4.965 4.340 0.010 0.000 0.279 110 R C -1.015 175.292 176.300 0.011 0.000 0.984 110 R CA -0.735 55.370 56.100 0.008 0.000 0.999 110 R CB 0.793 31.092 30.300 -0.003 0.000 1.114 110 R HN 0.544 nan 8.270 nan 0.000 0.493 111 L N 3.001 124.235 121.223 0.018 0.000 2.418 111 L HA 0.286 4.631 4.340 0.010 0.000 0.274 111 L C -0.255 176.625 176.870 0.015 0.000 1.135 111 L CA 0.419 55.278 54.840 0.031 0.000 0.870 111 L CB 0.525 42.604 42.059 0.034 0.000 1.154 111 L HN 0.854 nan 8.230 nan 0.000 0.462 112 A N 5.648 128.480 122.820 0.020 0.000 2.483 112 A HA 0.292 4.618 4.320 0.010 0.000 0.238 112 A C 0.121 177.717 177.584 0.021 0.000 1.070 112 A CA -0.149 51.870 52.037 -0.031 0.000 0.770 112 A CB 0.038 19.010 19.000 -0.047 0.000 1.008 112 A HN 0.821 nan 8.150 nan 0.000 0.497 113 Q N 1.079 120.871 119.800 -0.013 0.000 2.193 113 Q HA 0.349 4.694 4.340 0.010 0.000 0.246 113 Q C -2.406 173.618 176.000 0.040 0.000 0.959 113 Q CA -2.049 53.762 55.803 0.013 0.000 0.904 113 Q CB 0.260 28.988 28.738 -0.016 0.000 1.238 113 Q HN 0.450 nan 8.270 nan 0.000 0.469 114 P HA -0.152 nan 4.420 nan 0.000 0.259 114 P C 0.575 177.946 177.300 0.119 0.000 1.163 114 P CA 1.656 64.833 63.100 0.128 0.000 0.760 114 P CB 0.047 31.826 31.700 0.132 0.000 0.762 115 G N 2.901 111.810 108.800 0.181 0.000 2.220 115 G HA2 -0.391 3.574 3.960 0.010 0.000 0.269 115 G HA3 -0.391 3.574 3.960 0.010 0.000 0.269 115 G C 1.192 176.038 174.900 -0.090 0.000 0.977 115 G CA 0.596 45.720 45.100 0.041 0.000 0.634 115 G HN 0.570 nan 8.290 nan 0.000 0.539 116 E N -0.627 119.524 120.200 -0.083 0.000 2.209 116 E HA -0.086 4.270 4.350 0.010 0.000 0.196 116 E C 2.009 178.486 176.600 -0.205 0.000 0.993 116 E CA 1.153 57.419 56.400 -0.222 0.000 0.819 116 E CB -0.178 29.390 29.700 -0.219 0.000 0.745 116 E HN 0.652 nan 8.360 nan 0.000 0.477 117 F N -0.150 119.792 119.950 -0.012 0.000 2.113 117 F HA -0.152 4.381 4.527 0.009 0.000 0.297 117 F C 2.756 178.653 175.800 0.163 0.000 1.103 117 F CA 1.479 59.539 58.000 0.099 0.000 1.248 117 F CB -0.629 38.456 39.000 0.140 0.000 0.999 117 F HN -0.006 nan 8.300 nan 0.000 0.475 118 T N 0.116 114.893 114.554 0.373 0.000 3.035 118 T HA -0.074 4.281 4.350 0.010 0.000 0.268 118 T C 1.995 176.698 174.700 0.004 0.000 1.109 118 T CA 0.592 62.862 62.100 0.282 0.000 1.119 118 T CB -0.378 68.733 68.868 0.405 0.000 0.900 118 T HN 0.211 nan 8.240 nan 0.000 0.503 119 L N 0.619 121.590 121.223 -0.420 0.000 2.044 119 L HA 0.076 4.422 4.340 0.010 0.000 0.205 119 L C 2.588 179.308 176.870 -0.250 0.000 1.075 119 L CA 1.501 55.833 54.840 -0.848 0.000 0.747 119 L CB -0.281 40.968 42.059 -1.350 0.000 0.903 119 L HN 0.018 nan 8.230 nan 0.000 0.435 120 R N -0.001 120.387 120.500 -0.186 0.000 2.159 120 R HA -0.152 4.194 4.340 0.010 0.000 0.237 120 R C 2.238 178.503 176.300 -0.059 0.000 1.131 120 R CA 1.102 57.140 56.100 -0.103 0.000 0.982 120 R CB -0.566 29.677 30.300 -0.095 0.000 0.868 120 R HN 0.611 nan 8.270 nan 0.000 0.453 121 A N 0.832 123.627 122.820 -0.040 0.000 1.873 121 A HA -0.180 4.146 4.320 0.010 0.000 0.215 121 A C 1.911 179.487 177.584 -0.012 0.000 1.186 121 A CA 1.045 53.032 52.037 -0.083 0.000 0.616 121 A CB -0.554 18.299 19.000 -0.245 0.000 0.823 121 A HN 0.406 nan 8.150 nan 0.000 0.442 122 F N 0.085 119.993 119.950 -0.070 0.000 2.146 122 F HA -0.080 4.452 4.527 0.008 0.000 0.298 122 F C 1.662 177.444 175.800 -0.030 0.000 1.096 122 F CA 1.415 59.409 58.000 -0.010 0.000 1.275 122 F CB -0.335 38.721 39.000 0.092 0.000 1.008 122 F HN 0.128 nan 8.300 nan 0.000 0.480 123 L N 1.039 122.100 121.223 -0.270 0.000 2.191 123 L HA -0.170 4.175 4.340 0.010 0.000 0.212 123 L C 1.179 177.874 176.870 -0.292 0.000 1.103 123 L CA 1.476 56.102 54.840 -0.356 0.000 0.769 123 L CB -1.035 40.940 42.059 -0.140 0.000 0.908 123 L HN 0.178 nan 8.230 nan 0.000 0.438 124 N N -0.338 118.239 118.700 -0.205 0.000 2.279 124 N HA 0.193 4.939 4.740 0.010 0.000 0.226 124 N C 1.055 176.478 175.510 -0.145 0.000 1.126 124 N CA 0.716 53.678 53.050 -0.146 0.000 0.846 124 N CB 0.273 38.707 38.487 -0.088 0.000 1.050 124 N HN 0.234 nan 8.380 nan 0.000 0.502 125 G N 1.284 109.955 108.800 -0.214 0.000 2.283 125 G HA2 -0.361 3.604 3.960 0.010 0.000 0.280 125 G HA3 -0.361 3.604 3.960 0.010 0.000 0.280 125 G C 1.046 175.903 174.900 -0.071 0.000 1.029 125 G CA 0.658 45.664 45.100 -0.156 0.000 0.840 125 G HN 0.440 nan 8.290 nan 0.000 0.505 126 R N -1.250 119.215 120.500 -0.058 0.000 2.140 126 R HA 0.360 4.706 4.340 0.010 0.000 0.213 126 R C 0.794 177.097 176.300 0.006 0.000 1.059 126 R CA 0.626 56.707 56.100 -0.032 0.000 1.000 126 R CB 0.023 30.287 30.300 -0.061 0.000 0.910 126 R HN 0.474 nan 8.270 nan 0.000 0.455 127 L N 1.083 122.338 121.223 0.052 0.000 2.333 127 L HA 0.324 4.670 4.340 0.010 0.000 0.263 127 L C -0.674 176.358 176.870 0.268 0.000 1.014 127 L CA -1.291 53.630 54.840 0.134 0.000 0.820 127 L CB 1.805 43.951 42.059 0.145 0.000 1.352 127 L HN 0.083 nan 8.230 nan 0.000 0.421 128 D N 0.905 121.454 120.400 0.248 0.000 2.478 128 D HA 0.232 4.878 4.640 0.010 0.000 0.263 128 D C 0.892 177.317 176.300 0.209 0.000 1.153 128 D CA -0.553 53.641 54.000 0.323 0.000 1.038 128 D CB 1.318 42.228 40.800 0.184 0.000 1.120 128 D HN 0.421 nan 8.370 nan 0.000 0.564 129 L N -0.287 120.959 121.223 0.039 0.000 2.046 129 L HA -0.195 4.151 4.340 0.010 0.000 0.208 129 L C 2.686 179.517 176.870 -0.064 0.000 1.077 129 L CA 2.026 56.764 54.840 -0.170 0.000 0.747 129 L CB -0.844 41.059 42.059 -0.259 0.000 0.896 129 L HN 0.676 nan 8.230 nan 0.000 0.432 130 T N -3.071 111.480 114.554 -0.005 0.000 2.833 130 T HA -0.249 4.107 4.350 0.010 0.000 0.269 130 T C 1.736 176.454 174.700 0.030 0.000 1.054 130 T CA 1.353 63.456 62.100 0.006 0.000 1.135 130 T CB -0.191 68.690 68.868 0.022 0.000 0.869 130 T HN 0.396 nan 8.240 nan 0.000 0.466 131 Q N 0.845 120.681 119.800 0.060 0.000 2.020 131 Q HA 0.211 4.557 4.340 0.010 0.000 0.198 131 Q C 2.953 179.021 176.000 0.113 0.000 0.974 131 Q CA 1.210 57.062 55.803 0.082 0.000 0.829 131 Q CB -0.511 28.283 28.738 0.094 0.000 0.894 131 Q HN 0.680 nan 8.270 nan 0.000 0.433 132 A N 1.665 124.564 122.820 0.133 0.000 1.884 132 A HA -0.317 4.009 4.320 0.010 0.000 0.219 132 A C 1.885 179.639 177.584 0.284 0.000 1.197 132 A CA 1.997 54.163 52.037 0.214 0.000 0.637 132 A CB -0.744 18.349 19.000 0.155 0.000 0.827 132 A HN 0.383 nan 8.150 nan 0.000 0.450 133 E N -0.122 120.147 120.200 0.115 0.000 2.097 133 E HA -0.194 4.162 4.350 0.010 0.000 0.196 133 E C 2.307 178.901 176.600 -0.009 0.000 1.000 133 E CA 1.687 58.117 56.400 0.049 0.000 0.804 133 E CB -0.222 29.451 29.700 -0.045 0.000 0.740 133 E HN 0.836 nan 8.360 nan 0.000 0.454 134 S N 0.733 116.449 115.700 0.026 0.000 2.489 134 S HA -0.087 4.389 4.470 0.010 0.000 0.228 134 S C 2.109 176.721 174.600 0.018 0.000 0.995 134 S CA 0.665 58.867 58.200 0.005 0.000 0.934 134 S CB -0.524 62.687 63.200 0.019 0.000 0.771 134 S HN 0.407 nan 8.310 nan 0.000 0.522 135 I N 0.080 120.699 120.570 0.082 0.000 2.500 135 I HA 0.264 4.440 4.170 0.010 0.000 0.252 135 I C 2.353 178.480 176.117 0.017 0.000 1.142 135 I CA 0.953 62.316 61.300 0.105 0.000 1.451 135 I CB -0.579 37.558 38.000 0.228 0.000 1.093 135 I HN 0.213 nan 8.210 nan 0.000 0.430 136 A N 1.083 123.824 122.820 -0.133 0.000 1.969 136 A HA -0.152 4.174 4.320 0.010 0.000 0.218 136 A C 1.877 179.314 177.584 -0.246 0.000 1.169 136 A CA 1.855 53.645 52.037 -0.411 0.000 0.635 136 A CB -0.726 17.596 19.000 -1.129 0.000 0.810 136 A HN 0.502 nan 8.150 nan 0.000 0.445 137 D N -0.229 120.072 120.400 -0.166 0.000 2.178 137 D HA -0.081 4.564 4.640 0.010 0.000 0.202 137 D C 1.889 178.148 176.300 -0.068 0.000 0.974 137 D CA 0.538 54.474 54.000 -0.107 0.000 0.841 137 D CB -0.243 40.511 40.800 -0.076 0.000 0.953 137 D HN 0.425 nan 8.370 nan 0.000 0.478 138 L N 0.926 122.123 121.223 -0.044 0.000 1.988 138 L HA -0.146 4.200 4.340 0.010 0.000 0.207 138 L C 2.382 179.234 176.870 -0.031 0.000 1.071 138 L CA 1.184 56.011 54.840 -0.022 0.000 0.744 138 L CB -0.217 41.846 42.059 0.006 0.000 0.893 138 L HN -0.006 nan 8.230 nan 0.000 0.433 139 V N -3.182 116.711 119.914 -0.035 0.000 2.913 139 V HA -0.037 4.088 4.120 0.010 0.000 0.260 139 V C 2.029 178.091 176.094 -0.054 0.000 1.098 139 V CA 1.423 63.700 62.300 -0.039 0.000 1.121 139 V CB -1.406 30.398 31.823 -0.032 0.000 0.714 139 V HN 0.485 nan 8.190 nan 0.000 0.487 140 G N -0.226 108.531 108.800 -0.073 0.000 2.838 140 G HA2 0.406 4.372 3.960 0.010 0.000 0.210 140 G HA3 0.406 4.372 3.960 0.010 0.000 0.210 140 G C 0.771 175.635 174.900 -0.060 0.000 1.153 140 G CA 0.383 45.437 45.100 -0.077 0.000 0.778 140 G HN 0.868 nan 8.290 nan 0.000 0.539 141 A N 0.259 123.049 122.820 -0.051 0.000 2.498 141 A HA 0.564 4.890 4.320 0.010 0.000 0.239 141 A C 0.843 178.404 177.584 -0.039 0.000 1.068 141 A CA -0.010 52.003 52.037 -0.041 0.000 0.766 141 A CB 0.240 19.220 19.000 -0.033 0.000 1.003 141 A HN 0.294 nan 8.150 nan 0.000 0.497 142 R N 0.561 121.039 120.500 -0.037 0.000 2.629 142 R HA 0.262 4.607 4.340 0.010 0.000 0.386 142 R C -0.387 175.891 176.300 -0.036 0.000 1.071 142 R CA 0.673 56.750 56.100 -0.039 0.000 1.104 142 R CB 0.689 30.963 30.300 -0.044 0.000 1.370 142 R HN 0.821 nan 8.270 nan 0.000 0.574 143 S N -2.353 113.330 115.700 -0.029 0.000 2.537 143 S HA 0.375 4.851 4.470 0.010 0.000 0.271 143 S C -2.516 172.073 174.600 -0.018 0.000 1.148 143 S CA -1.300 56.886 58.200 -0.024 0.000 0.868 143 S CB 2.028 65.217 63.200 -0.019 0.000 1.115 143 S HN -0.232 nan 8.310 nan 0.000 0.461 144 P HA -0.193 nan 4.420 nan 0.000 0.217 144 P C 1.310 178.605 177.300 -0.008 0.000 1.151 144 P CA 1.593 64.687 63.100 -0.010 0.000 0.849 144 P CB 0.016 31.712 31.700 -0.008 0.000 0.787 145 Q N -1.469 118.327 119.800 -0.007 0.000 2.398 145 Q HA 0.161 4.506 4.340 0.010 0.000 0.204 145 Q C 1.960 177.955 176.000 -0.008 0.000 0.932 145 Q CA 1.204 57.004 55.803 -0.005 0.000 0.916 145 Q CB -1.059 27.678 28.738 -0.002 0.000 1.024 145 Q HN 0.159 nan 8.270 nan 0.000 0.504 146 A N 1.740 124.553 122.820 -0.012 0.000 1.930 146 A HA 0.116 4.442 4.320 0.010 0.000 0.217 146 A C 2.395 179.969 177.584 -0.016 0.000 1.175 146 A CA 1.686 53.713 52.037 -0.016 0.000 0.627 146 A CB -0.612 18.375 19.000 -0.022 0.000 0.815 146 A HN 0.425 nan 8.150 nan 0.000 0.443 147 A N -1.138 121.674 122.820 -0.014 0.000 1.873 147 A HA -0.159 4.167 4.320 0.010 0.000 0.215 147 A C 2.126 179.707 177.584 -0.005 0.000 1.186 147 A CA 1.539 53.569 52.037 -0.011 0.000 0.616 147 A CB -0.531 18.463 19.000 -0.010 0.000 0.823 147 A HN 0.453 nan 8.150 nan 0.000 0.442 148 Q N -0.365 119.432 119.800 -0.005 0.000 2.112 148 Q HA -0.172 4.174 4.340 0.010 0.000 0.206 148 Q C 2.225 178.224 176.000 -0.001 0.000 0.987 148 Q CA 2.265 58.067 55.803 -0.002 0.000 0.858 148 Q CB -0.966 27.771 28.738 -0.002 0.000 0.905 148 Q HN 0.689 nan 8.270 nan 0.000 0.420 149 T N 0.980 115.532 114.554 -0.003 0.000 2.777 149 T HA -0.067 4.289 4.350 0.010 0.000 0.266 149 T C 1.845 176.544 174.700 -0.003 0.000 1.040 149 T CA 1.316 63.414 62.100 -0.003 0.000 1.141 149 T CB -0.232 68.632 68.868 -0.007 0.000 0.868 149 T HN 0.415 nan 8.240 nan 0.000 0.444 150 A N 1.237 124.054 122.820 -0.006 0.000 1.902 150 A HA 0.031 4.357 4.320 0.010 0.000 0.217 150 A C 2.290 179.879 177.584 0.009 0.000 1.181 150 A CA 1.161 53.195 52.037 -0.004 0.000 0.623 150 A CB -0.898 18.095 19.000 -0.011 0.000 0.818 150 A HN 0.454 nan 8.150 nan 0.000 0.443 151 L N -0.725 120.504 121.223 0.010 0.000 2.079 151 L HA -0.220 4.126 4.340 0.010 0.000 0.210 151 L C 3.068 179.948 176.870 0.016 0.000 1.081 151 L CA 1.016 55.865 54.840 0.016 0.000 0.752 151 L CB -0.435 41.631 42.059 0.012 0.000 0.896 151 L HN 0.455 nan 8.230 nan 0.000 0.433 152 A N 0.047 122.874 122.820 0.011 0.000 1.902 152 A HA -0.131 4.195 4.320 0.010 0.000 0.217 152 A C 2.401 179.996 177.584 0.019 0.000 1.181 152 A CA 1.715 53.759 52.037 0.012 0.000 0.623 152 A CB -1.240 17.764 19.000 0.008 0.000 0.818 152 A HN 0.441 nan 8.150 nan 0.000 0.443 153 G N -0.285 108.527 108.800 0.019 0.000 2.418 153 G HA2 -0.191 3.774 3.960 0.010 0.000 0.217 153 G HA3 -0.191 3.774 3.960 0.010 0.000 0.217 153 G C 1.604 176.526 174.900 0.038 0.000 1.158 153 G CA 1.002 46.117 45.100 0.025 0.000 0.771 153 G HN 0.487 nan 8.290 nan 0.000 0.545 154 L N -0.280 120.967 121.223 0.040 0.000 2.046 154 L HA -0.076 4.269 4.340 0.010 0.000 0.208 154 L C 2.915 179.814 176.870 0.048 0.000 1.077 154 L CA 1.681 56.553 54.840 0.053 0.000 0.747 154 L CB -0.203 41.889 42.059 0.056 0.000 0.896 154 L HN 0.266 nan 8.230 nan 0.000 0.432 155 Q N -0.690 119.131 119.800 0.035 0.000 2.291 155 Q HA -0.086 4.260 4.340 0.010 0.000 0.205 155 Q C 1.272 177.289 176.000 0.029 0.000 0.970 155 Q CA 0.988 56.807 55.803 0.026 0.000 0.876 155 Q CB 0.151 28.897 28.738 0.014 0.000 0.935 155 Q HN 0.773 nan 8.270 nan 0.000 0.455 156 G N -0.132 108.693 108.800 0.042 0.000 2.184 156 G HA2 -0.238 3.728 3.960 0.010 0.000 0.206 156 G HA3 -0.238 3.728 3.960 0.010 0.000 0.206 156 G C 0.601 175.541 174.900 0.067 0.000 0.995 156 G CA 0.242 45.380 45.100 0.062 0.000 0.651 156 G HN 0.247 nan 8.290 nan 0.000 0.511 157 K N -0.534 119.890 120.400 0.039 0.000 2.281 157 K HA 0.127 4.452 4.320 0.010 0.000 0.203 157 K C 2.246 178.880 176.600 0.057 0.000 1.046 157 K CA 1.346 57.654 56.287 0.035 0.000 0.938 157 K CB 0.047 32.557 32.500 0.016 0.000 0.737 157 K HN 0.494 nan 8.250 nan 0.000 0.458 158 L N -0.697 120.560 121.223 0.056 0.000 2.470 158 L HA 0.108 4.453 4.340 0.010 0.000 0.219 158 L C 2.057 178.965 176.870 0.062 0.000 1.071 158 L CA 0.316 55.186 54.840 0.050 0.000 0.850 158 L CB 0.074 42.153 42.059 0.032 0.000 1.040 158 L HN 0.014 nan 8.230 nan 0.000 0.475 159 A N -1.206 121.661 122.820 0.079 0.000 1.968 159 A HA -0.236 4.090 4.320 0.010 0.000 0.217 159 A C 1.912 179.547 177.584 0.085 0.000 1.169 159 A CA 1.461 53.545 52.037 0.078 0.000 0.638 159 A CB -0.672 18.382 19.000 0.089 0.000 0.812 159 A HN 0.554 nan 8.150 nan 0.000 0.446 160 H N 0.427 119.510 119.070 0.022 0.000 2.299 160 H HA -0.022 4.536 4.556 0.003 0.000 0.302 160 H C -0.672 174.666 175.328 0.016 0.000 1.078 160 H CA 2.378 58.437 56.048 0.019 0.000 1.323 160 H CB -0.671 29.101 29.762 0.016 0.000 1.381 160 H HN 0.336 nan 8.280 nan 0.000 0.498 161 P HA -0.122 nan 4.420 nan 0.000 0.215 161 P C 1.438 178.741 177.300 0.005 0.000 1.157 161 P CA 1.384 64.513 63.100 0.048 0.000 0.863 161 P CB 0.065 31.798 31.700 0.056 0.000 0.787 162 I N -1.041 119.535 120.570 0.011 0.000 2.226 162 I HA -0.220 3.955 4.170 0.010 0.000 0.245 162 I C 2.713 178.822 176.117 -0.013 0.000 1.100 162 I CA 1.316 62.618 61.300 0.003 0.000 1.374 162 I CB -0.290 37.717 38.000 0.013 0.000 1.057 162 I HN -0.160 nan 8.210 nan 0.000 0.413 163 R N 0.245 120.727 120.500 -0.031 0.000 2.115 163 R HA -0.229 4.117 4.340 0.010 0.000 0.230 163 R C 2.311 178.565 176.300 -0.076 0.000 1.111 163 R CA 1.352 57.422 56.100 -0.051 0.000 0.976 163 R CB -0.057 30.201 30.300 -0.069 0.000 0.870 163 R HN 0.239 nan 8.270 nan 0.000 0.445 164 Q N 0.707 120.444 119.800 -0.105 0.000 2.050 164 Q HA -0.122 4.224 4.340 0.010 0.000 0.202 164 Q C 1.948 177.924 176.000 -0.040 0.000 0.980 164 Q CA 1.684 57.434 55.803 -0.089 0.000 0.840 164 Q CB -0.235 28.453 28.738 -0.083 0.000 0.898 164 Q HN 0.370 nan 8.270 nan 0.000 0.424 165 L N -0.335 120.874 121.223 -0.023 0.000 2.083 165 L HA -0.117 4.228 4.340 0.010 0.000 0.209 165 L C 2.658 179.524 176.870 -0.006 0.000 1.083 165 L CA 1.416 56.251 54.840 -0.009 0.000 0.752 165 L CB -0.404 41.654 42.059 -0.002 0.000 0.899 165 L HN 0.175 nan 8.230 nan 0.000 0.433 166 R N 0.090 120.585 120.500 -0.009 0.000 2.092 166 R HA -0.149 4.197 4.340 0.010 0.000 0.231 166 R C 2.369 178.666 176.300 -0.004 0.000 1.119 166 R CA 1.243 57.342 56.100 -0.002 0.000 0.970 166 R CB -0.209 30.091 30.300 -0.000 0.000 0.864 166 R HN 0.362 nan 8.270 nan 0.000 0.440 167 A N 1.294 124.106 122.820 -0.014 0.000 1.902 167 A HA -0.205 4.121 4.320 0.010 0.000 0.217 167 A C 1.703 179.284 177.584 -0.005 0.000 1.181 167 A CA 1.722 53.751 52.037 -0.013 0.000 0.623 167 A CB -0.576 18.409 19.000 -0.026 0.000 0.818 167 A HN 0.375 nan 8.150 nan 0.000 0.443 168 N N 0.132 118.829 118.700 -0.005 0.000 2.069 168 N HA -0.158 4.588 4.740 0.010 0.000 0.191 168 N C 1.682 177.198 175.510 0.010 0.000 1.031 168 N CA 1.791 54.842 53.050 0.002 0.000 0.852 168 N CB -1.078 37.410 38.487 0.002 0.000 1.018 168 N HN 0.541 nan 8.380 nan 0.000 0.423 169 C N 0.638 119.944 119.300 0.010 0.000 2.425 169 C HA 0.044 4.509 4.460 0.010 0.000 0.277 169 C C 2.768 177.771 174.990 0.022 0.000 1.280 169 C CA 0.096 59.125 59.018 0.018 0.000 1.744 169 C CB -1.266 26.484 27.740 0.016 0.000 1.989 169 C HN 0.410 nan 8.230 nan 0.000 0.491 170 L N 0.252 121.484 121.223 0.015 0.000 2.141 170 L HA -0.135 4.211 4.340 0.010 0.000 0.209 170 L C 2.460 179.338 176.870 0.014 0.000 1.094 170 L CA 1.353 56.201 54.840 0.014 0.000 0.763 170 L CB -0.555 41.509 42.059 0.007 0.000 0.908 170 L HN 0.418 nan 8.230 nan 0.000 0.437 171 D N 0.523 120.931 120.400 0.012 0.000 2.120 171 D HA -0.100 4.546 4.640 0.010 0.000 0.202 171 D C 1.970 178.282 176.300 0.020 0.000 0.972 171 D CA 1.178 55.184 54.000 0.011 0.000 0.837 171 D CB 0.213 41.017 40.800 0.006 0.000 0.989 171 D HN 0.445 nan 8.370 nan 0.000 0.469 172 I N -0.856 119.732 120.570 0.030 0.000 3.550 172 I HA 0.011 4.187 4.170 0.010 0.000 0.295 172 I C 1.609 177.765 176.117 0.065 0.000 1.291 172 I CA 0.266 61.595 61.300 0.048 0.000 1.298 172 I CB 0.127 38.158 38.000 0.052 0.000 1.026 172 I HN -0.019 nan 8.210 nan 0.000 0.491 173 L N 0.968 122.221 121.223 0.049 0.000 2.500 173 L HA 0.346 4.692 4.340 0.010 0.000 0.219 173 L C 2.470 179.361 176.870 0.035 0.000 1.057 173 L CA 1.420 56.291 54.840 0.052 0.000 0.854 173 L CB -0.167 41.917 42.059 0.042 0.000 1.078 173 L HN 0.351 nan 8.230 nan 0.000 0.480 174 A N 0.057 122.890 122.820 0.021 0.000 1.968 174 A HA -0.149 4.176 4.320 0.010 0.000 0.217 174 A C 1.950 179.535 177.584 0.002 0.000 1.169 174 A CA 1.130 53.171 52.037 0.006 0.000 0.638 174 A CB -0.231 18.766 19.000 -0.004 0.000 0.812 174 A HN 0.533 nan 8.150 nan 0.000 0.446 175 E N -0.329 119.879 120.200 0.013 0.000 2.017 175 E HA -0.149 4.207 4.350 0.010 0.000 0.193 175 E C 1.949 178.557 176.600 0.012 0.000 0.997 175 E CA 1.282 57.689 56.400 0.012 0.000 0.804 175 E CB -0.263 29.455 29.700 0.030 0.000 0.757 175 E HN 0.688 nan 8.360 nan 0.000 0.448 176 I N 0.874 121.463 120.570 0.032 0.000 2.361 176 I HA -0.251 3.924 4.170 0.010 0.000 0.251 176 I C 2.111 178.214 176.117 -0.023 0.000 1.133 176 I CA 1.465 62.768 61.300 0.005 0.000 1.413 176 I CB 0.069 38.112 38.000 0.071 0.000 1.073 176 I HN 0.122 nan 8.210 nan 0.000 0.424 177 E N 0.368 120.569 120.200 0.001 0.000 2.285 177 E HA -0.072 4.284 4.350 0.010 0.000 0.194 177 E C 2.047 178.661 176.600 0.024 0.000 0.997 177 E CA 0.759 57.161 56.400 0.004 0.000 0.845 177 E CB 0.109 29.817 29.700 0.013 0.000 0.782 177 E HN 0.639 nan 8.360 nan 0.000 0.491 178 A N 0.432 123.261 122.820 0.015 0.000 1.935 178 A HA -0.029 4.297 4.320 0.010 0.000 0.214 178 A C 2.024 179.651 177.584 0.071 0.000 1.178 178 A CA 0.613 52.666 52.037 0.027 0.000 0.640 178 A CB -0.064 18.898 19.000 -0.064 0.000 0.825 178 A HN 0.005 nan 8.150 nan 0.000 0.447 179 R N -0.262 120.250 120.500 0.020 0.000 2.075 179 R HA 0.062 4.408 4.340 0.010 0.000 0.232 179 R C 1.836 178.140 176.300 0.007 0.000 1.126 179 R CA 1.041 57.148 56.100 0.012 0.000 0.963 179 R CB -0.435 29.844 30.300 -0.034 0.000 0.858 179 R HN 0.500 nan 8.270 nan 0.000 0.435 180 I N 0.526 121.082 120.570 -0.023 0.000 2.756 180 I HA -0.219 3.957 4.170 0.010 0.000 0.262 180 I C 0.492 176.605 176.117 -0.008 0.000 1.225 180 I CA 1.625 62.897 61.300 -0.046 0.000 1.472 180 I CB -0.119 37.833 38.000 -0.080 0.000 1.094 180 I HN 0.175 nan 8.210 nan 0.000 0.454 181 D N -0.990 119.447 120.400 0.062 0.000 2.482 181 D HA 0.113 4.759 4.640 0.010 0.000 0.251 181 D C -0.059 176.246 176.300 0.008 0.000 1.073 181 D CA 0.262 54.296 54.000 0.057 0.000 0.892 181 D CB 0.442 41.325 40.800 0.137 0.000 1.202 181 D HN 0.055 nan 8.370 nan 0.000 0.496 182 F N 2.694 122.625 119.950 -0.033 0.000 2.385 182 F HA 0.153 4.687 4.527 0.012 0.000 0.360 182 F C 1.589 177.373 175.800 -0.027 0.000 1.122 182 F CA -0.818 57.166 58.000 -0.026 0.000 1.090 182 F CB 1.365 40.352 39.000 -0.021 0.000 1.150 182 F HN -0.190 nan 8.300 nan 0.000 0.472 183 E N 2.371 122.593 120.200 0.036 0.000 2.154 183 E HA -0.328 4.027 4.350 0.010 0.000 0.240 183 E C 1.146 177.770 176.600 0.039 0.000 1.059 183 E CA 2.440 58.849 56.400 0.015 0.000 0.954 183 E CB -0.372 29.320 29.700 -0.013 0.000 0.842 183 E HN 0.701 nan 8.360 nan 0.000 0.508 184 E N 0.557 120.789 120.200 0.054 0.000 2.933 184 E HA 0.016 4.372 4.350 0.010 0.000 0.301 184 E C 0.279 176.921 176.600 0.069 0.000 0.836 184 E CA 0.742 57.170 56.400 0.047 0.000 1.213 184 E CB -0.351 29.368 29.700 0.031 0.000 2.349 184 E HN 0.152 nan 8.360 nan 0.000 0.558 185 D N -0.637 119.802 120.400 0.065 0.000 2.913 185 D HA -0.197 4.448 4.640 0.010 0.000 0.228 185 D C -1.237 175.075 176.300 0.021 0.000 1.180 185 D CA 1.245 55.281 54.000 0.060 0.000 0.761 185 D CB -0.934 39.946 40.800 0.132 0.000 1.085 185 D HN 0.233 nan 8.370 nan 0.000 0.420 186 L N -1.045 120.188 121.223 0.018 0.000 3.882 186 L HA 0.190 4.535 4.340 0.010 0.000 0.266 186 L C -2.330 174.544 176.870 0.007 0.000 1.003 186 L CA -1.273 53.568 54.840 0.002 0.000 1.166 186 L CB 1.705 43.759 42.059 -0.009 0.000 1.952 186 L HN -0.230 nan 8.230 nan 0.000 0.567 187 P HA 0.216 nan 4.420 nan 0.000 0.268 187 P C -2.521 174.784 177.300 0.009 0.000 1.205 187 P CA -0.846 62.258 63.100 0.008 0.000 0.771 187 P CB -0.216 31.489 31.700 0.008 0.000 0.858 188 P HA 0.021 nan 4.420 nan 0.000 0.269 188 P C 0.117 177.432 177.300 0.025 0.000 1.211 188 P CA -0.039 63.067 63.100 0.010 0.000 0.781 188 P CB 0.245 31.953 31.700 0.014 0.000 0.877 189 L N 2.024 123.267 121.223 0.033 0.000 2.456 189 L HA 0.025 4.371 4.340 0.010 0.000 0.272 189 L C 0.930 177.854 176.870 0.090 0.000 1.189 189 L CA 0.801 55.685 54.840 0.073 0.000 0.846 189 L CB -0.276 41.854 42.059 0.118 0.000 1.111 189 L HN 0.460 nan 8.230 nan 0.000 0.475 190 D N 2.167 122.618 120.400 0.085 0.000 2.483 190 D HA -0.005 4.640 4.640 0.010 0.000 0.220 190 D C 0.733 177.089 176.300 0.094 0.000 1.173 190 D CA -0.221 53.824 54.000 0.074 0.000 0.964 190 D CB 0.502 41.333 40.800 0.051 0.000 1.046 190 D HN 0.405 nan 8.370 nan 0.000 0.517 191 D N 1.283 121.753 120.400 0.117 0.000 2.203 191 D HA -0.215 4.431 4.640 0.010 0.000 0.199 191 D C 1.654 177.985 176.300 0.052 0.000 0.997 191 D CA 1.113 55.192 54.000 0.131 0.000 0.863 191 D CB 0.364 41.250 40.800 0.143 0.000 0.928 191 D HN 0.593 nan 8.370 nan 0.000 0.458 192 E N -0.414 119.808 120.200 0.037 0.000 2.498 192 E HA 0.184 4.540 4.350 0.010 0.000 0.203 192 E C 1.417 178.024 176.600 0.012 0.000 1.013 192 E CA 0.178 56.585 56.400 0.012 0.000 0.927 192 E CB 0.246 29.951 29.700 0.009 0.000 1.012 192 E HN 0.146 nan 8.360 nan 0.000 0.482 193 A N 1.977 124.812 122.820 0.026 0.000 1.930 193 A HA 0.066 4.392 4.320 0.010 0.000 0.215 193 A C 2.241 179.838 177.584 0.021 0.000 1.176 193 A CA 0.978 53.029 52.037 0.023 0.000 0.632 193 A CB -0.643 18.376 19.000 0.030 0.000 0.819 193 A HN 0.388 nan 8.150 nan 0.000 0.445 194 I N -1.809 118.778 120.570 0.029 0.000 3.578 194 I HA 0.129 4.305 4.170 0.010 0.000 0.295 194 I C 1.812 177.918 176.117 -0.018 0.000 1.280 194 I CA 0.547 61.860 61.300 0.022 0.000 1.347 194 I CB -0.167 37.871 38.000 0.063 0.000 1.051 194 I HN 0.375 nan 8.210 nan 0.000 0.460 195 I N -1.748 118.803 120.570 -0.031 0.000 2.876 195 I HA 0.030 4.206 4.170 0.010 0.000 0.264 195 I C 2.138 178.239 176.117 -0.027 0.000 1.204 195 I CA 0.850 62.121 61.300 -0.048 0.000 1.485 195 I CB -0.042 37.924 38.000 -0.057 0.000 1.103 195 I HN 0.144 nan 8.210 nan 0.000 0.446 196 S N 0.895 116.587 115.700 -0.013 0.000 2.458 196 S HA -0.062 4.414 4.470 0.010 0.000 0.223 196 S C 1.438 176.035 174.600 -0.003 0.000 1.019 196 S CA 0.984 59.180 58.200 -0.007 0.000 0.937 196 S CB -0.262 62.937 63.200 -0.001 0.000 0.788 196 S HN 0.485 nan 8.310 nan 0.000 0.511 197 D N 1.586 121.985 120.400 -0.001 0.000 2.123 197 D HA 0.009 4.655 4.640 0.010 0.000 0.200 197 D C 1.848 178.146 176.300 -0.002 0.000 0.976 197 D CA 0.765 54.766 54.000 0.003 0.000 0.831 197 D CB -0.142 40.664 40.800 0.011 0.000 0.974 197 D HN 0.329 nan 8.370 nan 0.000 0.469 198 I N 1.082 121.646 120.570 -0.011 0.000 2.286 198 I HA -0.142 4.034 4.170 0.010 0.000 0.248 198 I C 1.963 178.071 176.117 -0.014 0.000 1.115 198 I CA 1.053 62.343 61.300 -0.016 0.000 1.392 198 I CB -0.877 37.103 38.000 -0.033 0.000 1.065 198 I HN 0.031 nan 8.210 nan 0.000 0.418 199 E N 0.814 121.005 120.200 -0.015 0.000 2.268 199 E HA -0.142 4.214 4.350 0.010 0.000 0.195 199 E C 1.775 178.371 176.600 -0.006 0.000 0.995 199 E CA 0.545 56.938 56.400 -0.012 0.000 0.836 199 E CB -0.157 29.536 29.700 -0.012 0.000 0.763 199 E HN 0.493 nan 8.360 nan 0.000 0.491 200 N N 0.226 118.924 118.700 -0.003 0.000 2.220 200 N HA 0.027 4.772 4.740 0.010 0.000 0.182 200 N C 2.037 177.547 175.510 0.001 0.000 1.023 200 N CA 0.490 53.541 53.050 0.000 0.000 0.856 200 N CB -0.124 38.365 38.487 0.003 0.000 0.997 200 N HN 0.160 nan 8.380 nan 0.000 0.429 201 I N 1.108 121.678 120.570 0.000 0.000 2.133 201 I HA -0.196 3.980 4.170 0.010 0.000 0.238 201 I C 2.152 178.269 176.117 -0.000 0.000 1.074 201 I CA 1.165 62.466 61.300 0.001 0.000 1.342 201 I CB -0.367 37.634 38.000 0.001 0.000 1.053 201 I HN 0.033 nan 8.210 nan 0.000 0.404 202 A N 0.557 123.375 122.820 -0.003 0.000 2.125 202 A HA -0.095 4.231 4.320 0.010 0.000 0.219 202 A C 2.420 180.003 177.584 -0.003 0.000 1.156 202 A CA 1.682 53.717 52.037 -0.004 0.000 0.671 202 A CB -0.678 18.317 19.000 -0.008 0.000 0.794 202 A HN 0.477 nan 8.150 nan 0.000 0.459 203 A N -0.363 122.456 122.820 -0.002 0.000 1.872 203 A HA -0.097 4.229 4.320 0.010 0.000 0.214 203 A C 2.014 179.599 177.584 0.002 0.000 1.187 203 A CA 1.524 53.561 52.037 -0.000 0.000 0.614 203 A CB -0.456 18.544 19.000 -0.000 0.000 0.826 203 A HN 0.608 nan 8.150 nan 0.000 0.442 204 E N 0.176 120.378 120.200 0.004 0.000 2.051 204 E HA -0.176 4.180 4.350 0.010 0.000 0.192 204 E C 1.918 178.522 176.600 0.007 0.000 0.991 204 E CA 1.473 57.877 56.400 0.007 0.000 0.799 204 E CB -0.282 29.424 29.700 0.009 0.000 0.748 204 E HN 0.751 nan 8.360 nan 0.000 0.449 205 I N -1.515 119.057 120.570 0.005 0.000 3.001 205 I HA -0.068 4.108 4.170 0.010 0.000 0.268 205 I C 2.151 178.270 176.117 0.003 0.000 1.267 205 I CA 0.946 62.249 61.300 0.004 0.000 1.472 205 I CB 0.051 38.053 38.000 0.003 0.000 1.089 205 I HN -0.050 nan 8.210 nan 0.000 0.468 206 S N 0.530 116.231 115.700 0.002 0.000 2.446 206 S HA -0.038 4.438 4.470 0.010 0.000 0.225 206 S C 1.928 176.529 174.600 0.002 0.000 1.016 206 S CA 0.776 58.977 58.200 0.001 0.000 0.943 206 S CB -0.097 63.103 63.200 -0.000 0.000 0.786 206 S HN 0.622 nan 8.310 nan 0.000 0.508 207 Q N 0.479 120.281 119.800 0.004 0.000 2.119 207 Q HA 0.033 4.379 4.340 0.010 0.000 0.201 207 Q C 2.027 178.030 176.000 0.005 0.000 0.972 207 Q CA 1.151 56.957 55.803 0.005 0.000 0.847 207 Q CB -0.187 28.555 28.738 0.006 0.000 0.903 207 Q HN 0.485 nan 8.270 nan 0.000 0.433 208 L N 0.129 121.355 121.223 0.006 0.000 2.027 208 L HA -0.175 4.170 4.340 0.010 0.000 0.206 208 L C 2.160 179.032 176.870 0.003 0.000 1.074 208 L CA 0.915 55.759 54.840 0.006 0.000 0.745 208 L CB -0.387 41.676 42.059 0.008 0.000 0.898 208 L HN 0.230 nan 8.230 nan 0.000 0.433 209 L N -0.176 121.048 121.223 0.002 0.000 2.447 209 L HA -0.183 4.163 4.340 0.010 0.000 0.225 209 L C 2.681 179.552 176.870 0.000 0.000 1.148 209 L CA 0.665 55.505 54.840 0.001 0.000 0.808 209 L CB -0.581 41.478 42.059 0.000 0.000 0.928 209 L HN 0.260 nan 8.230 nan 0.000 0.448 210 A N -0.147 122.674 122.820 0.001 0.000 1.968 210 A HA -0.169 4.157 4.320 0.010 0.000 0.217 210 A C 2.448 180.033 177.584 0.001 0.000 1.169 210 A CA 1.805 53.843 52.037 0.001 0.000 0.638 210 A CB -0.701 18.300 19.000 0.002 0.000 0.812 210 A HN 0.487 nan 8.150 nan 0.000 0.446 211 T N -2.280 112.274 114.554 0.001 0.000 2.951 211 T HA -0.115 4.241 4.350 0.010 0.000 0.268 211 T C 1.844 176.543 174.700 -0.001 0.000 1.073 211 T CA 1.347 63.447 62.100 0.000 0.000 1.134 211 T CB -0.295 68.573 68.868 0.001 0.000 0.884 211 T HN 0.379 nan 8.240 nan 0.000 0.479 212 K N 1.401 121.799 120.400 -0.002 0.000 2.148 212 K HA -0.304 4.022 4.320 0.010 0.000 0.213 212 K C 1.545 178.143 176.600 -0.004 0.000 1.050 212 K CA 2.471 58.756 56.287 -0.004 0.000 0.932 212 K CB -0.694 31.803 32.500 -0.004 0.000 0.717 212 K HN 0.416 nan 8.250 nan 0.000 0.462 213 D N 0.232 120.630 120.400 -0.002 0.000 2.097 213 D HA -0.131 4.515 4.640 0.010 0.000 0.197 213 D C 1.955 178.253 176.300 -0.002 0.000 0.984 213 D CA 0.976 54.975 54.000 -0.002 0.000 0.826 213 D CB -0.106 40.694 40.800 0.000 0.000 0.973 213 D HN 0.322 nan 8.370 nan 0.000 0.460 214 K N 0.481 120.880 120.400 -0.002 0.000 2.032 214 K HA -0.133 4.193 4.320 0.010 0.000 0.209 214 K C 2.150 178.746 176.600 -0.005 0.000 1.048 214 K CA 1.530 57.816 56.287 -0.002 0.000 0.927 214 K CB -0.416 32.083 32.500 -0.001 0.000 0.712 214 K HN 0.108 nan 8.250 nan 0.000 0.441 215 G N 1.527 110.322 108.800 -0.007 0.000 2.529 215 G HA2 -0.295 3.671 3.960 0.010 0.000 0.219 215 G HA3 -0.295 3.671 3.960 0.010 0.000 0.219 215 G C 1.217 176.108 174.900 -0.015 0.000 1.177 215 G CA 1.068 46.161 45.100 -0.012 0.000 0.773 215 G HN 0.362 nan 8.290 nan 0.000 0.573 216 E N 0.247 120.440 120.200 -0.012 0.000 2.153 216 E HA -0.069 4.287 4.350 0.010 0.000 0.194 216 E C 2.609 179.202 176.600 -0.011 0.000 0.988 216 E CA 0.548 56.940 56.400 -0.013 0.000 0.811 216 E CB -0.319 29.376 29.700 -0.009 0.000 0.746 216 E HN 0.389 nan 8.360 nan 0.000 0.466 217 L N 0.191 121.410 121.223 -0.007 0.000 2.072 217 L HA -0.081 4.265 4.340 0.010 0.000 0.205 217 L C 2.452 179.318 176.870 -0.008 0.000 1.079 217 L CA 0.955 55.792 54.840 -0.004 0.000 0.752 217 L CB -0.366 41.693 42.059 0.001 0.000 0.906 217 L HN 0.053 nan 8.230 nan 0.000 0.436 218 L N -1.426 119.791 121.223 -0.011 0.000 2.291 218 L HA -0.129 4.217 4.340 0.010 0.000 0.214 218 L C 2.625 179.481 176.870 -0.023 0.000 1.120 218 L CA 0.796 55.627 54.840 -0.015 0.000 0.799 218 L CB -0.265 41.786 42.059 -0.013 0.000 0.925 218 L HN 0.188 nan 8.230 nan 0.000 0.446 219 R N -0.886 119.598 120.500 -0.026 0.000 2.064 219 R HA -0.040 4.306 4.340 0.010 0.000 0.221 219 R C 2.228 178.507 176.300 -0.035 0.000 1.136 219 R CA 1.642 57.720 56.100 -0.037 0.000 0.980 219 R CB -0.033 30.243 30.300 -0.041 0.000 0.876 219 R HN 0.179 nan 8.270 nan 0.000 0.437 220 T N -0.527 114.011 114.554 -0.027 0.000 2.894 220 T HA 0.205 4.561 4.350 0.010 0.000 0.258 220 T C 0.806 175.495 174.700 -0.019 0.000 1.043 220 T CA 0.697 62.782 62.100 -0.024 0.000 1.141 220 T CB -0.058 68.800 68.868 -0.017 0.000 0.873 220 T HN 0.595 nan 8.240 nan 0.000 0.449 221 G N 1.141 109.933 108.800 -0.014 0.000 2.796 221 G HA2 -0.079 3.887 3.960 0.010 0.000 0.226 221 G HA3 -0.079 3.887 3.960 0.010 0.000 0.226 221 G C -1.016 173.885 174.900 0.001 0.000 1.381 221 G CA -0.877 44.218 45.100 -0.008 0.000 0.867 221 G HN 0.396 nan 8.290 nan 0.000 0.552 222 L N 0.755 121.984 121.223 0.010 0.000 2.309 222 L HA 0.554 4.900 4.340 0.010 0.000 0.282 222 L C 0.431 177.314 176.870 0.021 0.000 1.036 222 L CA -0.471 54.383 54.840 0.023 0.000 0.806 222 L CB 1.694 43.781 42.059 0.047 0.000 1.220 222 L HN 0.493 nan 8.230 nan 0.000 0.429 223 K N 3.783 124.196 120.400 0.023 0.000 2.292 223 K HA 0.477 4.802 4.320 0.010 0.000 0.270 223 K C -1.173 175.452 176.600 0.041 0.000 1.062 223 K CA -0.433 55.867 56.287 0.022 0.000 0.916 223 K CB 1.567 34.075 32.500 0.013 0.000 1.166 223 K HN 0.239 nan 8.250 nan 0.000 0.458 224 V N 2.229 122.180 119.914 0.061 0.000 2.384 224 V HA 0.453 4.579 4.120 0.010 0.000 0.287 224 V C -0.007 176.142 176.094 0.093 0.000 1.020 224 V CA -0.991 61.370 62.300 0.102 0.000 0.850 224 V CB 1.533 33.481 31.823 0.209 0.000 0.987 224 V HN 0.800 nan 8.190 nan 0.000 0.436 225 A N 6.033 128.897 122.820 0.072 0.000 2.312 225 A HA 0.863 5.189 4.320 0.010 0.000 0.326 225 A C -0.575 177.053 177.584 0.073 0.000 1.172 225 A CA -0.523 51.551 52.037 0.062 0.000 0.821 225 A CB 0.604 19.626 19.000 0.036 0.000 1.166 225 A HN 0.785 nan 8.150 nan 0.000 0.493 226 I N 3.059 123.674 120.570 0.075 0.000 2.354 226 I HA 0.383 4.559 4.170 0.010 0.000 0.286 226 I C -0.179 175.965 176.117 0.046 0.000 1.007 226 I CA -0.659 60.683 61.300 0.070 0.000 1.167 226 I CB 1.538 39.597 38.000 0.099 0.000 1.320 226 I HN 0.545 nan 8.210 nan 0.000 0.458 227 V N 3.132 123.069 119.914 0.037 0.000 2.881 227 V HA 1.112 5.237 4.120 0.010 0.000 0.316 227 V C 0.029 176.140 176.094 0.028 0.000 1.070 227 V CA -0.308 62.011 62.300 0.031 0.000 0.976 227 V CB 1.521 33.363 31.823 0.033 0.000 1.038 227 V HN 0.884 nan 8.190 nan 0.000 0.446 228 G N 2.268 111.079 108.800 0.019 0.000 2.328 228 G HA2 0.412 4.377 3.960 0.010 0.000 0.295 228 G HA3 0.412 4.377 3.960 0.010 0.000 0.295 228 G C -1.394 173.505 174.900 -0.003 0.000 1.413 228 G CA -1.244 43.862 45.100 0.009 0.000 0.817 228 G HN 0.887 nan 8.290 nan 0.000 0.546 229 R N 0.558 121.048 120.500 -0.016 0.000 2.577 229 R HA 0.472 4.818 4.340 0.010 0.000 0.269 229 R C -2.142 174.151 176.300 -0.011 0.000 1.084 229 R CA -1.363 54.724 56.100 -0.023 0.000 1.163 229 R CB 0.721 30.996 30.300 -0.042 0.000 1.100 229 R HN 0.352 nan 8.270 nan 0.000 0.547 230 P HA -0.093 nan 4.420 nan 0.000 0.265 230 P C -0.703 176.594 177.300 -0.004 0.000 1.193 230 P CA 0.201 63.298 63.100 -0.005 0.000 0.765 230 P CB 0.363 32.059 31.700 -0.006 0.000 0.823 231 N N 0.715 119.416 118.700 0.001 0.000 2.776 231 N HA -0.117 4.629 4.740 0.010 0.000 0.250 231 N C 0.728 176.240 175.510 0.004 0.000 1.112 231 N CA 0.668 53.720 53.050 0.003 0.000 0.733 231 N CB -1.786 36.702 38.487 0.001 0.000 1.097 231 N HN 0.185 nan 8.380 nan 0.000 0.558 232 V N -1.163 118.754 119.914 0.005 0.000 2.825 232 V HA 0.263 4.389 4.120 0.010 0.000 0.246 232 V C 1.699 177.800 176.094 0.011 0.000 1.068 232 V CA 1.655 63.959 62.300 0.007 0.000 1.088 232 V CB 0.253 32.078 31.823 0.003 0.000 0.733 232 V HN 0.635 nan 8.190 nan 0.000 0.468 233 G N 0.153 108.961 108.800 0.014 0.000 2.189 233 G HA2 -0.144 3.822 3.960 0.010 0.000 0.113 233 G HA3 -0.144 3.822 3.960 0.010 0.000 0.113 233 G C 0.537 175.452 174.900 0.025 0.000 1.038 233 G CA 0.225 45.336 45.100 0.018 0.000 0.704 233 G HN 0.347 nan 8.290 nan 0.000 0.490 234 K N 0.295 120.711 120.400 0.027 0.000 2.001 234 K HA 0.002 4.328 4.320 0.010 0.000 0.208 234 K C 2.568 179.198 176.600 0.049 0.000 1.048 234 K CA 1.619 57.928 56.287 0.038 0.000 0.932 234 K CB -0.225 32.295 32.500 0.033 0.000 0.715 234 K HN 0.248 nan 8.250 nan 0.000 0.437 235 S N 0.997 116.720 115.700 0.038 0.000 2.382 235 S HA -0.097 4.379 4.470 0.010 0.000 0.228 235 S C 2.061 176.687 174.600 0.044 0.000 1.027 235 S CA 1.314 59.537 58.200 0.038 0.000 0.991 235 S CB -0.131 63.084 63.200 0.026 0.000 0.823 235 S HN 0.224 nan 8.310 nan 0.000 0.469 236 S N 1.589 117.313 115.700 0.039 0.000 2.383 236 S HA 0.060 4.535 4.470 0.010 0.000 0.227 236 S C 1.734 176.368 174.600 0.057 0.000 1.026 236 S CA 0.583 58.807 58.200 0.040 0.000 0.981 236 S CB -0.345 62.873 63.200 0.030 0.000 0.818 236 S HN 0.379 nan 8.310 nan 0.000 0.472 237 L N 1.093 122.356 121.223 0.065 0.000 2.017 237 L HA -0.083 4.263 4.340 0.010 0.000 0.208 237 L C 2.244 179.216 176.870 0.170 0.000 1.073 237 L CA 1.212 56.106 54.840 0.090 0.000 0.745 237 L CB -0.364 41.738 42.059 0.071 0.000 0.894 237 L HN 0.328 nan 8.230 nan 0.000 0.432 238 L N -0.140 121.181 121.223 0.162 0.000 1.963 238 L HA -0.354 3.992 4.340 0.010 0.000 0.220 238 L C 2.423 179.370 176.870 0.129 0.000 1.076 238 L CA 1.874 56.814 54.840 0.166 0.000 0.772 238 L CB -0.708 41.403 42.059 0.085 0.000 0.892 238 L HN 0.402 nan 8.230 nan 0.000 0.435 239 N N 0.006 118.755 118.700 0.081 0.000 2.049 239 N HA -0.266 4.480 4.740 0.010 0.000 0.198 239 N C 1.691 177.250 175.510 0.082 0.000 1.030 239 N CA 1.934 55.019 53.050 0.059 0.000 0.870 239 N CB -0.657 37.855 38.487 0.043 0.000 1.045 239 N HN 0.459 nan 8.380 nan 0.000 0.434 240 A N 0.183 123.066 122.820 0.105 0.000 1.883 240 A HA -0.179 4.147 4.320 0.010 0.000 0.217 240 A C 2.183 179.879 177.584 0.187 0.000 1.186 240 A CA 1.615 53.720 52.037 0.113 0.000 0.624 240 A CB -1.156 17.897 19.000 0.089 0.000 0.822 240 A HN 0.526 nan 8.150 nan 0.000 0.444 241 W N 0.818 122.116 121.300 -0.004 0.000 2.355 241 W HA -0.102 4.563 4.660 0.009 0.000 0.309 241 W C 2.658 179.174 176.519 -0.005 0.000 1.206 241 W CA 1.234 58.576 57.345 -0.005 0.000 1.284 241 W CB -0.938 28.518 29.460 -0.006 0.000 1.145 241 W HN 0.305 nan 8.180 nan 0.000 0.502 242 S N -0.149 115.583 115.700 0.054 0.000 2.356 242 S HA -0.238 4.238 4.470 0.010 0.000 0.223 242 S C 1.883 176.461 174.600 -0.037 0.000 1.032 242 S CA 1.661 59.800 58.200 -0.100 0.000 1.005 242 S CB -0.410 62.741 63.200 -0.082 0.000 0.867 242 S HN 0.385 nan 8.310 nan 0.000 0.449 243 Q N 0.243 120.053 119.800 0.018 0.000 2.181 243 Q HA -0.103 4.242 4.340 0.010 0.000 0.205 243 Q C 2.042 178.056 176.000 0.023 0.000 0.980 243 Q CA 1.710 57.524 55.803 0.018 0.000 0.862 243 Q CB -0.168 28.588 28.738 0.030 0.000 0.905 243 Q HN 0.726 nan 8.270 nan 0.000 0.429 244 S N -1.507 114.224 115.700 0.051 0.000 2.539 244 S HA 0.088 4.564 4.470 0.010 0.000 0.221 244 S C 0.473 175.104 174.600 0.052 0.000 0.987 244 S CA -0.161 58.072 58.200 0.055 0.000 0.929 244 S CB 0.598 63.843 63.200 0.076 0.000 0.832 244 S HN 0.123 nan 8.310 nan 0.000 0.492 245 D N 1.506 121.917 120.400 0.018 0.000 2.516 245 D HA 0.130 4.776 4.640 0.010 0.000 0.241 245 D C 0.188 176.424 176.300 -0.108 0.000 1.246 245 D CA -0.173 53.813 54.000 -0.024 0.000 0.808 245 D CB 0.614 41.421 40.800 0.011 0.000 1.147 245 D HN 0.576 nan 8.370 nan 0.000 0.527 246 R N 0.553 120.990 120.500 -0.105 0.000 2.640 246 R HA 0.408 4.754 4.340 0.010 0.000 0.270 246 R C 0.913 177.162 176.300 -0.084 0.000 1.024 246 R CA 0.202 56.232 56.100 -0.116 0.000 1.085 246 R CB 0.648 30.896 30.300 -0.088 0.000 0.963 246 R HN -0.193 nan 8.270 nan 0.000 0.426 247 A N 4.566 127.331 122.820 -0.090 0.000 2.016 247 A HA 0.096 4.422 4.320 0.010 0.000 0.217 247 A C 0.929 178.483 177.584 -0.050 0.000 1.162 247 A CA 0.305 52.302 52.037 -0.066 0.000 0.662 247 A CB 0.013 18.970 19.000 -0.070 0.000 0.812 247 A HN 0.655 nan 8.150 nan 0.000 0.450 248 I N 1.825 122.364 120.570 -0.051 0.000 2.307 248 I HA 0.165 4.341 4.170 0.010 0.000 0.287 248 I C 1.015 177.112 176.117 -0.033 0.000 1.054 248 I CA -0.110 61.166 61.300 -0.039 0.000 1.218 248 I CB 0.759 38.736 38.000 -0.039 0.000 1.398 248 I HN 0.111 nan 8.210 nan 0.000 0.475 249 V N 1.890 121.788 119.914 -0.026 0.000 3.354 249 V HA 0.125 4.250 4.120 0.010 0.000 0.258 249 V C 0.858 176.942 176.094 -0.016 0.000 1.159 249 V CA 0.571 62.859 62.300 -0.020 0.000 1.125 249 V CB 0.196 32.010 31.823 -0.016 0.000 0.774 249 V HN 0.760 nan 8.190 nan 0.000 0.464 250 T N 0.021 114.565 114.554 -0.016 0.000 2.908 250 T HA 0.309 4.664 4.350 0.010 0.000 0.290 250 T C -0.948 173.743 174.700 -0.014 0.000 1.034 250 T CA -0.526 61.566 62.100 -0.013 0.000 1.010 250 T CB 1.680 70.542 68.868 -0.011 0.000 1.068 250 T HN 0.377 nan 8.240 nan 0.000 0.481 251 D N 2.434 122.827 120.400 -0.011 0.000 2.417 251 D HA 0.182 4.828 4.640 0.010 0.000 0.250 251 D C -0.958 175.335 176.300 -0.012 0.000 1.166 251 D CA 0.082 54.075 54.000 -0.011 0.000 0.881 251 D CB 0.536 41.331 40.800 -0.008 0.000 1.164 251 D HN 0.271 nan 8.370 nan 0.000 0.467 252 L N 7.298 128.513 121.223 -0.014 0.000 2.388 252 L HA 0.274 4.620 4.340 0.010 0.000 0.267 252 L C -1.609 175.253 176.870 -0.014 0.000 0.995 252 L CA -1.677 53.155 54.840 -0.015 0.000 0.864 252 L CB 1.797 43.845 42.059 -0.019 0.000 1.216 252 L HN 0.228 nan 8.230 nan 0.000 0.430 253 P HA -0.247 nan 4.420 nan 0.000 0.222 253 P C 1.359 178.653 177.300 -0.010 0.000 1.147 253 P CA 2.026 65.121 63.100 -0.008 0.000 0.958 253 P CB 0.214 31.910 31.700 -0.007 0.000 0.788 254 G N -1.835 106.957 108.800 -0.012 0.000 2.421 254 G HA2 -0.103 3.863 3.960 0.010 0.000 0.217 254 G HA3 -0.103 3.863 3.960 0.010 0.000 0.217 254 G C 0.313 175.204 174.900 -0.014 0.000 1.143 254 G CA 1.035 46.127 45.100 -0.013 0.000 0.784 254 G HN 0.452 nan 8.290 nan 0.000 0.541 255 T N 0.385 114.929 114.554 -0.017 0.000 2.897 255 T HA 0.465 4.820 4.350 0.010 0.000 0.294 255 T C 0.228 174.917 174.700 -0.018 0.000 1.004 255 T CA -0.227 61.862 62.100 -0.019 0.000 1.106 255 T CB 1.417 70.270 68.868 -0.024 0.000 0.949 255 T HN 0.184 nan 8.240 nan 0.000 0.520 256 T N 0.707 115.250 114.554 -0.018 0.000 2.875 256 T HA 0.387 4.742 4.350 0.010 0.000 0.284 256 T C 1.301 175.989 174.700 -0.020 0.000 0.995 256 T CA -1.190 60.899 62.100 -0.017 0.000 1.060 256 T CB 1.478 70.337 68.868 -0.015 0.000 0.967 256 T HN 0.621 nan 8.240 nan 0.000 0.476 257 R N 1.169 121.658 120.500 -0.018 0.000 2.154 257 R HA -0.164 4.182 4.340 0.010 0.000 0.248 257 R C 1.963 178.247 176.300 -0.026 0.000 1.155 257 R CA 2.086 58.174 56.100 -0.021 0.000 0.979 257 R CB -0.305 29.985 30.300 -0.016 0.000 0.869 257 R HN 0.879 nan 8.270 nan 0.000 0.452 258 D N -0.454 119.931 120.400 -0.023 0.000 2.224 258 D HA -0.104 4.541 4.640 0.010 0.000 0.205 258 D C 1.727 178.006 176.300 -0.035 0.000 0.965 258 D CA 0.623 54.607 54.000 -0.026 0.000 0.852 258 D CB -0.241 40.547 40.800 -0.020 0.000 0.947 258 D HN 0.115 nan 8.370 nan 0.000 0.494 259 V N 0.534 120.427 119.914 -0.036 0.000 2.878 259 V HA -0.113 4.012 4.120 0.010 0.000 0.250 259 V C 2.483 178.544 176.094 -0.054 0.000 1.075 259 V CA 0.556 62.830 62.300 -0.043 0.000 1.096 259 V CB 0.185 31.986 31.823 -0.037 0.000 0.724 259 V HN 0.056 nan 8.190 nan 0.000 0.467 260 V N 0.149 120.034 119.914 -0.048 0.000 2.427 260 V HA -0.187 3.939 4.120 0.010 0.000 0.248 260 V C 2.449 178.502 176.094 -0.069 0.000 1.051 260 V CA 2.226 64.494 62.300 -0.053 0.000 1.048 260 V CB -0.554 31.244 31.823 -0.040 0.000 0.666 260 V HN 0.609 nan 8.190 nan 0.000 0.456 261 E N 1.057 121.218 120.200 -0.064 0.000 2.076 261 E HA -0.136 4.220 4.350 0.010 0.000 0.190 261 E C 2.364 178.896 176.600 -0.113 0.000 0.979 261 E CA 1.497 57.852 56.400 -0.075 0.000 0.807 261 E CB -0.220 29.451 29.700 -0.049 0.000 0.761 261 E HN 0.688 nan 8.360 nan 0.000 0.454 262 S N -0.812 114.826 115.700 -0.104 0.000 2.458 262 S HA 0.068 4.543 4.470 0.010 0.000 0.223 262 S C 0.877 175.377 174.600 -0.166 0.000 1.019 262 S CA -0.124 57.999 58.200 -0.128 0.000 0.937 262 S CB 0.073 63.224 63.200 -0.081 0.000 0.788 262 S HN 0.047 nan 8.310 nan 0.000 0.511 263 Q N 1.909 121.627 119.800 -0.137 0.000 2.406 263 Q HA 0.501 4.846 4.340 0.010 0.000 0.242 263 Q C -0.835 175.067 176.000 -0.164 0.000 1.036 263 Q CA -0.152 55.570 55.803 -0.134 0.000 0.904 263 Q CB 1.058 29.741 28.738 -0.091 0.000 1.244 263 Q HN 0.564 nan 8.270 nan 0.000 0.478 264 L N 0.007 121.096 121.223 -0.222 0.000 2.250 264 L HA 0.854 5.200 4.340 0.010 0.000 0.252 264 L C -0.518 176.245 176.870 -0.179 0.000 1.054 264 L CA -1.298 53.395 54.840 -0.245 0.000 0.856 264 L CB 0.897 42.699 42.059 -0.429 0.000 1.443 264 L HN 0.044 nan 8.230 nan 0.000 0.427 265 V N 0.249 120.084 119.914 -0.132 0.000 2.686 265 V HA 0.793 4.919 4.120 0.010 0.000 0.306 265 V C -1.456 174.647 176.094 0.016 0.000 1.065 265 V CA -0.416 61.854 62.300 -0.049 0.000 0.894 265 V CB 2.181 33.985 31.823 -0.033 0.000 1.004 265 V HN 0.596 nan 8.190 nan 0.000 0.424 266 V N 6.247 126.202 119.914 0.069 0.000 2.376 266 V HA 0.643 4.769 4.120 0.010 0.000 0.287 266 V C 1.034 177.176 176.094 0.080 0.000 1.015 266 V CA 0.345 62.725 62.300 0.132 0.000 0.834 266 V CB 0.983 32.951 31.823 0.242 0.000 1.001 266 V HN 1.549 nan 8.190 nan 0.000 0.428 267 G N 3.882 112.720 108.800 0.063 0.000 2.341 267 G HA2 0.023 3.989 3.960 0.010 0.000 0.292 267 G HA3 0.023 3.989 3.960 0.010 0.000 0.292 267 G C 1.219 176.136 174.900 0.028 0.000 1.021 267 G CA 1.092 46.216 45.100 0.040 0.000 0.905 267 G HN 2.181 nan 8.290 nan 0.000 0.508 268 G N -1.528 107.286 108.800 0.023 0.000 2.308 268 G HA2 -0.207 3.758 3.960 0.010 0.000 0.221 268 G HA3 -0.207 3.758 3.960 0.010 0.000 0.221 268 G C 0.408 175.313 174.900 0.009 0.000 1.032 268 G CA 0.172 45.279 45.100 0.012 0.000 0.623 268 G HN 1.245 nan 8.290 nan 0.000 0.506 269 I N 2.598 123.179 120.570 0.018 0.000 2.416 269 I HA 0.325 4.500 4.170 0.010 0.000 0.288 269 I C -2.236 173.885 176.117 0.007 0.000 1.051 269 I CA -2.797 58.511 61.300 0.014 0.000 1.375 269 I CB 0.296 38.312 38.000 0.027 0.000 1.407 269 I HN -0.094 nan 8.210 nan 0.000 0.516 270 P HA 0.112 nan 4.420 nan 0.000 0.266 270 P C -0.473 176.813 177.300 -0.024 0.000 1.215 270 P CA 0.095 63.179 63.100 -0.027 0.000 0.763 270 P CB 0.576 32.258 31.700 -0.031 0.000 0.806 271 V N 4.897 124.782 119.914 -0.049 0.000 2.409 271 V HA 0.299 4.425 4.120 0.010 0.000 0.291 271 V C 0.114 176.140 176.094 -0.113 0.000 1.020 271 V CA -0.405 61.867 62.300 -0.048 0.000 0.848 271 V CB 1.569 33.390 31.823 -0.003 0.000 0.990 271 V HN 0.452 nan 8.190 nan 0.000 0.430 272 Q N 3.660 123.418 119.800 -0.069 0.000 2.348 272 Q HA 0.465 4.810 4.340 0.010 0.000 0.265 272 Q C -1.319 174.647 176.000 -0.057 0.000 0.998 272 Q CA -0.438 55.318 55.803 -0.078 0.000 0.831 272 Q CB 2.070 30.778 28.738 -0.049 0.000 1.251 272 Q HN 0.591 nan 8.270 nan 0.000 0.456 273 V N 5.774 125.635 119.914 -0.089 0.000 2.368 273 V HA 0.148 4.273 4.120 0.010 0.000 0.266 273 V C 0.533 176.618 176.094 -0.014 0.000 1.045 273 V CA -0.342 61.935 62.300 -0.038 0.000 0.899 273 V CB 0.648 32.430 31.823 -0.068 0.000 1.006 273 V HN 0.690 nan 8.190 nan 0.000 0.470 274 L N 4.637 125.866 121.223 0.011 0.000 2.456 274 L HA 0.359 4.705 4.340 0.010 0.000 0.246 274 L C 0.642 177.519 176.870 0.012 0.000 1.238 274 L CA 0.851 55.697 54.840 0.009 0.000 0.826 274 L CB 0.123 42.191 42.059 0.016 0.000 1.150 274 L HN 0.622 nan 8.230 nan 0.000 0.514 297 A N 1.604 124.441 122.820 0.027 0.000 2.571 297 A HA 0.480 4.806 4.320 0.010 0.000 0.194 297 A C 0.007 177.609 177.584 0.030 0.000 1.772 297 A CA 0.389 52.442 52.037 0.026 0.000 1.517 297 A CB -0.671 18.341 19.000 0.019 0.000 1.337 297 A HN 1.104 nan 8.150 nan 0.000 0.362 298 A N 1.414 124.250 122.820 0.026 0.000 2.666 298 A HA 0.515 4.840 4.320 0.010 0.000 0.301 298 A C 0.200 177.801 177.584 0.029 0.000 1.470 298 A CA 0.288 52.340 52.037 0.025 0.000 1.159 298 A CB -0.952 18.061 19.000 0.021 0.000 1.116 298 A HN 0.432 nan 8.150 nan 0.000 0.548 299 N N 0.478 119.206 118.700 0.046 0.000 2.280 299 N HA -0.023 4.723 4.740 0.010 0.000 0.192 299 N C 1.403 176.942 175.510 0.048 0.000 1.109 299 N CA 1.023 54.115 53.050 0.069 0.000 0.855 299 N CB 0.302 38.861 38.487 0.119 0.000 0.974 299 N HN 0.655 nan 8.380 nan 0.000 0.482 300 T N -2.536 112.038 114.554 0.033 0.000 3.160 300 T HA 0.295 4.651 4.350 0.010 0.000 0.257 300 T C 0.737 175.449 174.700 0.020 0.000 1.147 300 T CA -0.166 61.948 62.100 0.024 0.000 1.064 300 T CB -0.140 68.739 68.868 0.018 0.000 0.949 300 T HN 0.124 nan 8.240 nan 0.000 0.526 301 A N 1.257 124.089 122.820 0.020 0.000 2.303 301 A HA 0.527 4.853 4.320 0.010 0.000 0.317 301 A C 0.754 178.347 177.584 0.014 0.000 1.149 301 A CA -0.784 51.263 52.037 0.017 0.000 0.822 301 A CB 0.804 19.814 19.000 0.018 0.000 1.131 301 A HN 0.206 nan 8.150 nan 0.000 0.493 302 D N 0.182 120.592 120.400 0.017 0.000 2.213 302 D HA 0.077 4.722 4.640 0.010 0.000 0.205 302 D C 0.033 176.339 176.300 0.010 0.000 0.961 302 D CA 0.997 55.005 54.000 0.015 0.000 0.853 302 D CB 0.148 40.959 40.800 0.018 0.000 0.967 302 D HN 0.318 nan 8.370 nan 0.000 0.496 303 L N 0.462 121.695 121.223 0.017 0.000 2.455 303 L HA 0.463 4.809 4.340 0.010 0.000 0.264 303 L C -1.549 175.332 176.870 0.017 0.000 0.968 303 L CA -1.030 53.818 54.840 0.013 0.000 0.827 303 L CB 2.539 44.614 42.059 0.026 0.000 1.317 303 L HN -0.242 nan 8.230 nan 0.000 0.407 304 V N 6.128 126.042 119.914 0.000 0.000 2.555 304 V HA 0.617 4.742 4.120 0.010 0.000 0.302 304 V C -1.025 175.070 176.094 0.003 0.000 1.038 304 V CA -0.563 61.741 62.300 0.006 0.000 0.887 304 V CB 1.838 33.654 31.823 -0.012 0.000 0.991 304 V HN 0.737 nan 8.190 nan 0.000 0.434 305 L N 7.263 128.491 121.223 0.008 0.000 2.277 305 L HA 0.492 4.837 4.340 0.010 0.000 0.284 305 L C -0.576 176.297 176.870 0.004 0.000 1.028 305 L CA -0.644 54.185 54.840 -0.018 0.000 0.835 305 L CB 1.372 43.403 42.059 -0.046 0.000 1.215 305 L HN 0.521 nan 8.230 nan 0.000 0.425 306 L N 3.772 125.003 121.223 0.013 0.000 2.265 306 L HA 0.456 4.802 4.340 0.010 0.000 0.288 306 L C -0.048 176.833 176.870 0.018 0.000 1.058 306 L CA 0.539 55.403 54.840 0.040 0.000 0.809 306 L CB 1.327 43.445 42.059 0.099 0.000 1.179 306 L HN 0.472 nan 8.230 nan 0.000 0.429 307 T N 7.015 121.580 114.554 0.019 0.000 2.756 307 T HA 0.551 4.906 4.350 0.010 0.000 0.290 307 T C 0.030 174.743 174.700 0.021 0.000 0.985 307 T CA -0.406 61.699 62.100 0.009 0.000 0.955 307 T CB 0.876 69.747 68.868 0.004 0.000 0.930 307 T HN 0.605 nan 8.240 nan 0.000 0.451 308 I N 0.201 120.792 120.570 0.036 0.000 3.023 308 I HA 0.728 4.904 4.170 0.010 0.000 0.312 308 I C -1.021 175.123 176.117 0.044 0.000 1.056 308 I CA -1.181 60.149 61.300 0.049 0.000 1.033 308 I CB 2.097 40.178 38.000 0.135 0.000 1.233 308 I HN 0.439 nan 8.210 nan 0.000 0.462 309 D N 2.995 123.420 120.400 0.042 0.000 2.412 309 D HA 0.576 5.222 4.640 0.010 0.000 0.224 309 D C 0.780 177.114 176.300 0.057 0.000 1.093 309 D CA -0.278 53.745 54.000 0.038 0.000 0.850 309 D CB 1.576 42.389 40.800 0.021 0.000 1.046 309 D HN 0.669 nan 8.370 nan 0.000 0.507 310 A N 3.707 126.562 122.820 0.059 0.000 2.121 310 A HA 0.074 4.400 4.320 0.010 0.000 0.218 310 A C 2.069 179.685 177.584 0.054 0.000 1.154 310 A CA 1.411 53.490 52.037 0.070 0.000 0.679 310 A CB -0.455 18.587 19.000 0.071 0.000 0.795 310 A HN 0.651 nan 8.150 nan 0.000 0.458 311 A N -0.313 122.531 122.820 0.040 0.000 1.969 311 A HA -0.045 4.280 4.320 0.010 0.000 0.218 311 A C 2.239 179.842 177.584 0.032 0.000 1.169 311 A CA 2.200 54.255 52.037 0.030 0.000 0.635 311 A CB -0.774 18.238 19.000 0.021 0.000 0.810 311 A HN 0.736 nan 8.150 nan 0.000 0.445 312 T N -4.424 110.152 114.554 0.037 0.000 3.023 312 T HA 0.464 4.819 4.350 0.010 0.000 0.253 312 T C 1.113 175.850 174.700 0.060 0.000 1.038 312 T CA 0.972 63.095 62.100 0.037 0.000 0.962 312 T CB -0.151 68.731 68.868 0.023 0.000 1.018 312 T HN 1.834 nan 8.240 nan 0.000 0.521 313 G N 0.938 109.787 108.800 0.083 0.000 2.877 313 G HA2 -0.184 3.781 3.960 0.010 0.000 0.279 313 G HA3 -0.184 3.781 3.960 0.010 0.000 0.279 313 G C -0.548 174.465 174.900 0.188 0.000 1.431 313 G CA -0.532 44.650 45.100 0.137 0.000 0.883 313 G HN 0.523 nan 8.290 nan 0.000 0.547 314 W N 1.578 122.889 121.300 0.019 0.000 2.314 314 W HA 0.448 5.114 4.660 0.010 0.000 0.339 314 W C 1.472 177.997 176.519 0.010 0.000 1.293 314 W CA 1.129 58.481 57.345 0.012 0.000 1.288 314 W CB 0.306 29.772 29.460 0.010 0.000 1.186 314 W HN 1.056 nan 8.180 nan 0.000 0.566 315 T N 0.074 114.473 114.554 -0.258 0.000 2.807 315 T HA 0.282 4.638 4.350 0.010 0.000 0.277 315 T C 0.702 175.150 174.700 -0.420 0.000 1.006 315 T CA -0.283 61.681 62.100 -0.228 0.000 1.006 315 T CB 1.506 70.281 68.868 -0.156 0.000 1.274 315 T HN 0.273 nan 8.240 nan 0.000 0.569 316 T N -0.373 114.038 114.554 -0.238 0.000 2.857 316 T HA 0.140 4.496 4.350 0.010 0.000 0.266 316 T C 2.085 176.642 174.700 -0.239 0.000 1.048 316 T CA 1.711 63.683 62.100 -0.214 0.000 1.139 316 T CB -1.123 67.689 68.868 -0.095 0.000 0.874 316 T HN 0.794 nan 8.240 nan 0.000 0.455 317 G N 0.813 109.489 108.800 -0.207 0.000 2.422 317 G HA2 -0.162 3.803 3.960 0.010 0.000 0.218 317 G HA3 -0.162 3.803 3.960 0.010 0.000 0.218 317 G C 1.347 176.110 174.900 -0.228 0.000 1.140 317 G CA 0.745 45.744 45.100 -0.168 0.000 0.775 317 G HN 0.427 nan 8.290 nan 0.000 0.545 318 D N 0.058 120.216 120.400 -0.404 0.000 2.117 318 D HA -0.094 4.552 4.640 0.010 0.000 0.198 318 D C 2.441 178.429 176.300 -0.520 0.000 0.982 318 D CA 1.233 54.918 54.000 -0.526 0.000 0.828 318 D CB -0.153 40.075 40.800 -0.954 0.000 0.967 318 D HN 0.354 nan 8.370 nan 0.000 0.464 319 Q N 1.457 120.806 119.800 -0.752 0.000 2.020 319 Q HA -0.195 4.151 4.340 0.010 0.000 0.202 319 Q C 1.947 177.964 176.000 0.027 0.000 0.982 319 Q CA 2.060 57.650 55.803 -0.355 0.000 0.838 319 Q CB -0.211 28.356 28.738 -0.286 0.000 0.899 319 Q HN 0.487 nan 8.270 nan 0.000 0.423 320 E N 0.285 120.456 120.200 -0.047 0.000 2.077 320 E HA -0.208 4.147 4.350 0.010 0.000 0.193 320 E C 2.062 178.679 176.600 0.028 0.000 0.989 320 E CA 1.580 57.983 56.400 0.004 0.000 0.800 320 E CB -0.915 28.772 29.700 -0.022 0.000 0.746 320 E HN 0.712 nan 8.360 nan 0.000 0.452 321 I N -1.288 119.295 120.570 0.022 0.000 2.928 321 I HA -0.098 4.078 4.170 0.010 0.000 0.266 321 I C 2.311 178.492 176.117 0.108 0.000 1.234 321 I CA 0.567 61.893 61.300 0.043 0.000 1.483 321 I CB -0.244 37.769 38.000 0.022 0.000 1.097 321 I HN -0.012 nan 8.210 nan 0.000 0.455 322 Y N 2.206 122.527 120.300 0.036 0.000 2.263 322 Y HA -0.097 4.458 4.550 0.009 0.000 0.292 322 Y C 2.281 178.241 175.900 0.099 0.000 1.130 322 Y CA 1.720 59.882 58.100 0.103 0.000 1.179 322 Y CB -0.207 38.392 38.460 0.232 0.000 0.998 322 Y HN 0.240 nan 8.280 nan 0.000 0.532 323 E N -0.157 120.006 120.200 -0.061 0.000 2.204 323 E HA -0.167 4.189 4.350 0.010 0.000 0.194 323 E C 2.024 178.575 176.600 -0.081 0.000 0.989 323 E CA 1.224 57.541 56.400 -0.138 0.000 0.824 323 E CB -0.011 29.682 29.700 -0.011 0.000 0.756 323 E HN 0.520 nan 8.360 nan 0.000 0.477 324 Q N -0.767 119.021 119.800 -0.021 0.000 2.187 324 Q HA -0.038 4.308 4.340 0.010 0.000 0.199 324 Q C 1.976 178.008 176.000 0.053 0.000 0.957 324 Q CA 1.450 57.274 55.803 0.035 0.000 0.857 324 Q CB 0.252 29.012 28.738 0.037 0.000 0.929 324 Q HN 0.420 nan 8.270 nan 0.000 0.453 325 V N -1.870 118.014 119.914 -0.050 0.000 3.528 325 V HA 0.125 4.251 4.120 0.010 0.000 0.294 325 V C 1.715 177.664 176.094 -0.242 0.000 1.404 325 V CA 0.164 62.375 62.300 -0.149 0.000 1.065 325 V CB -0.148 31.643 31.823 -0.054 0.000 0.904 325 V HN 0.190 nan 8.190 nan 0.000 0.435 326 K N 1.383 121.638 120.400 -0.242 0.000 2.288 326 K HA -0.145 4.181 4.320 0.010 0.000 0.201 326 K C 2.024 178.555 176.600 -0.114 0.000 1.048 326 K CA 1.618 57.759 56.287 -0.243 0.000 0.956 326 K CB -0.749 31.418 32.500 -0.555 0.000 0.746 326 K HN 0.773 nan 8.250 nan 0.000 0.461 327 H N 0.637 119.664 119.070 -0.071 0.000 2.495 327 H HA 0.118 4.679 4.556 0.010 0.000 0.287 327 H C 0.149 175.470 175.328 -0.011 0.000 1.033 327 H CA 0.063 56.090 56.048 -0.035 0.000 1.307 327 H CB -0.090 29.651 29.762 -0.035 0.000 1.401 327 H HN 0.027 nan 8.280 nan 0.000 0.555 328 R N 1.701 121.916 120.500 -0.475 0.000 2.500 328 R HA 0.289 4.634 4.340 0.010 0.000 0.275 328 R C -2.493 173.742 176.300 -0.108 0.000 1.051 328 R CA -1.976 53.971 56.100 -0.254 0.000 1.088 328 R CB 0.224 30.335 30.300 -0.314 0.000 1.063 328 R HN 0.156 nan 8.270 nan 0.000 0.511 329 P HA -0.053 nan 4.420 nan 0.000 0.261 329 P C -0.999 176.290 177.300 -0.019 0.000 1.183 329 P CA 0.235 63.323 63.100 -0.019 0.000 0.761 329 P CB 0.380 32.074 31.700 -0.009 0.000 0.785 330 L N 5.235 126.457 121.223 -0.002 0.000 2.408 330 L HA 0.575 4.921 4.340 0.010 0.000 0.268 330 L C -1.290 175.576 176.870 -0.008 0.000 0.986 330 L CA -0.549 54.296 54.840 0.009 0.000 0.820 330 L CB 1.637 43.733 42.059 0.060 0.000 1.303 330 L HN 0.227 nan 8.230 nan 0.000 0.411 331 I N 5.118 125.670 120.570 -0.031 0.000 2.418 331 I HA 0.325 4.500 4.170 0.010 0.000 0.287 331 I C -0.894 175.173 176.117 -0.084 0.000 1.008 331 I CA -0.814 60.440 61.300 -0.076 0.000 1.104 331 I CB 1.902 39.837 38.000 -0.108 0.000 1.264 331 I HN 0.487 nan 8.210 nan 0.000 0.438 332 L N 8.411 129.560 121.223 -0.123 0.000 2.313 332 L HA 0.318 4.664 4.340 0.010 0.000 0.282 332 L C -0.500 176.262 176.870 -0.181 0.000 1.092 332 L CA 0.121 54.878 54.840 -0.138 0.000 0.831 332 L CB 0.977 42.908 42.059 -0.212 0.000 1.159 332 L HN 0.312 nan 8.230 nan 0.000 0.442 333 V N 7.233 127.071 119.914 -0.127 0.000 2.333 333 V HA 0.282 4.407 4.120 0.010 0.000 0.274 333 V C 0.319 176.355 176.094 -0.097 0.000 1.028 333 V CA -0.336 61.882 62.300 -0.136 0.000 0.851 333 V CB 1.138 32.891 31.823 -0.117 0.000 1.000 333 V HN 0.804 nan 8.190 nan 0.000 0.456 334 M N 5.599 125.122 119.600 -0.128 0.000 2.261 334 M HA 0.338 4.823 4.480 0.010 0.000 0.349 334 M C 0.030 176.331 176.300 0.002 0.000 1.305 334 M CA 0.050 55.321 55.300 -0.049 0.000 1.240 334 M CB -0.054 32.510 32.600 -0.060 0.000 1.394 334 M HN 0.665 nan 8.290 nan 0.000 0.438 335 N N 2.934 121.640 118.700 0.011 0.000 2.495 335 N HA 0.344 5.089 4.740 0.010 0.000 0.280 335 N C -0.779 174.747 175.510 0.028 0.000 1.168 335 N CA 0.110 53.169 53.050 0.014 0.000 0.978 335 N CB 0.715 39.207 38.487 0.007 0.000 1.191 335 N HN 0.562 nan 8.380 nan 0.000 0.497 336 K N 0.910 121.324 120.400 0.023 0.000 3.218 336 K HA -0.147 4.179 4.320 0.010 0.000 0.276 336 K C 0.710 177.324 176.600 0.023 0.000 1.173 336 K CA 0.751 57.050 56.287 0.021 0.000 0.812 336 K CB -2.137 30.375 32.500 0.020 0.000 1.275 336 K HN 0.639 nan 8.250 nan 0.000 0.504 337 I N -1.563 119.022 120.570 0.027 0.000 2.916 337 I HA -0.160 4.016 4.170 0.010 0.000 0.267 337 I C 1.807 177.923 176.117 -0.002 0.000 1.263 337 I CA 1.258 62.568 61.300 0.016 0.000 1.471 337 I CB -0.286 37.724 38.000 0.016 0.000 1.089 337 I HN 0.187 nan 8.210 nan 0.000 0.468 338 D N 1.852 122.254 120.400 0.003 0.000 2.350 338 D HA -0.164 4.482 4.640 0.010 0.000 0.216 338 D C 1.856 178.156 176.300 -0.000 0.000 0.968 338 D CA 0.995 54.994 54.000 -0.001 0.000 0.894 338 D CB -0.074 40.728 40.800 0.003 0.000 0.909 338 D HN 0.511 nan 8.370 nan 0.000 0.520 339 L N 0.714 121.939 121.223 0.004 0.000 2.463 339 L HA 0.083 4.429 4.340 0.010 0.000 0.219 339 L C 0.868 177.740 176.870 0.003 0.000 1.088 339 L CA -0.085 54.758 54.840 0.005 0.000 0.849 339 L CB 0.598 42.663 42.059 0.010 0.000 1.012 339 L HN -0.069 nan 8.230 nan 0.000 0.468 340 V N -1.226 118.689 119.914 0.001 0.000 2.607 340 V HA 0.270 4.395 4.120 0.010 0.000 0.289 340 V C 0.018 176.102 176.094 -0.015 0.000 1.053 340 V CA -0.976 61.322 62.300 -0.004 0.000 0.996 340 V CB 0.977 32.799 31.823 -0.001 0.000 0.995 340 V HN 0.288 nan 8.190 nan 0.000 0.476 341 E N 2.218 122.409 120.200 -0.015 0.000 2.313 341 E HA 0.321 4.677 4.350 0.010 0.000 0.272 341 E C 0.229 176.811 176.600 -0.030 0.000 1.038 341 E CA -0.848 55.540 56.400 -0.020 0.000 0.863 341 E CB 1.566 31.258 29.700 -0.013 0.000 1.060 341 E HN 0.566 nan 8.360 nan 0.000 0.402 342 K N 1.391 121.770 120.400 -0.035 0.000 2.077 342 K HA -0.282 4.043 4.320 0.010 0.000 0.213 342 K C 2.244 178.815 176.600 -0.048 0.000 1.051 342 K CA 2.430 58.688 56.287 -0.048 0.000 0.929 342 K CB -0.144 32.331 32.500 -0.041 0.000 0.715 342 K HN 0.725 nan 8.250 nan 0.000 0.451 343 Q N 0.334 120.115 119.800 -0.032 0.000 2.291 343 Q HA -0.155 4.190 4.340 0.010 0.000 0.206 343 Q C 1.466 177.451 176.000 -0.025 0.000 0.976 343 Q CA 1.469 57.256 55.803 -0.027 0.000 0.875 343 Q CB -0.150 28.577 28.738 -0.018 0.000 0.927 343 Q HN 0.449 nan 8.270 nan 0.000 0.450 344 L N -0.049 121.160 121.223 -0.025 0.000 2.607 344 L HA 0.142 4.488 4.340 0.010 0.000 0.228 344 L C 1.709 178.568 176.870 -0.019 0.000 1.123 344 L CA -0.352 54.479 54.840 -0.016 0.000 0.890 344 L CB 0.004 42.058 42.059 -0.007 0.000 1.103 344 L HN 0.023 nan 8.230 nan 0.000 0.468 345 I N 0.420 120.960 120.570 -0.049 0.000 2.202 345 I HA -0.258 3.918 4.170 0.010 0.000 0.242 345 I C 2.631 178.729 176.117 -0.031 0.000 1.091 345 I CA 2.046 63.296 61.300 -0.084 0.000 1.368 345 I CB -0.319 37.552 38.000 -0.214 0.000 1.058 345 I HN 0.319 nan 8.210 nan 0.000 0.410 346 T N -3.281 111.259 114.554 -0.023 0.000 3.098 346 T HA -0.096 4.260 4.350 0.010 0.000 0.266 346 T C 1.863 176.587 174.700 0.041 0.000 1.145 346 T CA 1.134 63.251 62.100 0.027 0.000 1.092 346 T CB -0.367 68.508 68.868 0.012 0.000 0.908 346 T HN 0.216 nan 8.240 nan 0.000 0.526 347 S N -0.201 115.513 115.700 0.024 0.000 2.501 347 S HA 0.244 4.720 4.470 0.010 0.000 0.220 347 S C 0.538 175.158 174.600 0.032 0.000 0.997 347 S CA -0.470 57.740 58.200 0.017 0.000 0.919 347 S CB -0.508 62.696 63.200 0.006 0.000 0.778 347 S HN 0.284 nan 8.310 nan 0.000 0.523 348 L N 3.236 124.499 121.223 0.068 0.000 2.455 348 L HA 0.271 4.617 4.340 0.010 0.000 0.272 348 L C 0.404 177.344 176.870 0.116 0.000 1.174 348 L CA 0.583 55.481 54.840 0.097 0.000 0.869 348 L CB 0.243 42.376 42.059 0.123 0.000 1.130 348 L HN 0.269 nan 8.230 nan 0.000 0.474 349 E N 3.934 124.164 120.200 0.049 0.000 2.301 349 E HA 0.469 4.825 4.350 0.010 0.000 0.275 349 E C -1.373 175.123 176.600 -0.173 0.000 1.030 349 E CA -0.322 56.021 56.400 -0.096 0.000 0.852 349 E CB 1.336 30.976 29.700 -0.100 0.000 1.060 349 E HN 0.497 nan 8.360 nan 0.000 0.401 350 Y N -0.619 119.370 120.300 -0.518 0.000 2.592 350 Y HA 0.423 4.979 4.550 0.010 0.000 0.334 350 Y C -2.929 172.467 175.900 -0.840 0.000 1.136 350 Y CA -2.865 54.690 58.100 -0.909 0.000 1.042 350 Y CB 0.174 38.312 38.460 -0.536 0.000 1.325 350 Y HN 0.295 nan 8.280 nan 0.000 0.457 351 P HA 0.020 nan 4.420 nan 0.000 0.265 351 P C 0.048 177.124 177.300 -0.373 0.000 1.193 351 P CA 0.236 62.944 63.100 -0.654 0.000 0.765 351 P CB 1.203 32.520 31.700 -0.639 0.000 0.823 352 E N 1.663 121.685 120.200 -0.297 0.000 2.347 352 E HA -0.171 4.184 4.350 0.010 0.000 0.196 352 E C 0.996 177.561 176.600 -0.058 0.000 1.008 352 E CA 0.586 56.848 56.400 -0.230 0.000 0.852 352 E CB -0.429 29.152 29.700 -0.198 0.000 0.783 352 E HN 0.248 nan 8.360 nan 0.000 0.505 353 N N 0.916 119.622 118.700 0.010 0.000 2.396 353 N HA -0.004 4.741 4.740 0.010 0.000 0.180 353 N C 0.343 175.911 175.510 0.097 0.000 1.028 353 N CA 0.408 53.502 53.050 0.074 0.000 0.893 353 N CB 0.003 38.569 38.487 0.131 0.000 0.967 353 N HN 0.226 nan 8.380 nan 0.000 0.440 354 I N 1.628 122.264 120.570 0.109 0.000 2.752 354 I HA -0.087 4.089 4.170 0.010 0.000 0.289 354 I C 1.454 177.619 176.117 0.079 0.000 1.197 354 I CA 0.842 62.197 61.300 0.092 0.000 1.432 354 I CB 0.121 38.151 38.000 0.050 0.000 1.359 354 I HN 0.101 nan 8.210 nan 0.000 0.571 355 T N 1.711 116.283 114.554 0.031 0.000 3.040 355 T HA 0.180 4.536 4.350 0.010 0.000 0.266 355 T C 0.557 175.237 174.700 -0.033 0.000 1.005 355 T CA -0.210 61.898 62.100 0.013 0.000 0.906 355 T CB 0.501 69.377 68.868 0.014 0.000 1.082 355 T HN 0.529 nan 8.240 nan 0.000 0.531 356 Q N 1.936 121.696 119.800 -0.066 0.000 2.464 356 Q HA 0.482 4.828 4.340 0.010 0.000 0.256 356 Q C -1.061 174.828 176.000 -0.186 0.000 1.020 356 Q CA -0.393 55.346 55.803 -0.107 0.000 0.716 356 Q CB 1.792 30.483 28.738 -0.079 0.000 1.230 356 Q HN 0.710 nan 8.270 nan 0.000 0.494 357 I N -1.226 119.188 120.570 -0.260 0.000 2.530 357 I HA 0.810 4.986 4.170 0.010 0.000 0.297 357 I C -0.520 175.353 176.117 -0.407 0.000 1.011 357 I CA -1.041 60.019 61.300 -0.400 0.000 1.107 357 I CB 1.984 39.606 38.000 -0.630 0.000 1.285 357 I HN 0.001 nan 8.210 nan 0.000 0.436 358 V N 4.612 124.257 119.914 -0.447 0.000 2.686 358 V HA 0.410 4.536 4.120 0.010 0.000 0.306 358 V C -0.989 174.838 176.094 -0.446 0.000 1.065 358 V CA -0.579 61.481 62.300 -0.400 0.000 0.894 358 V CB 1.851 33.524 31.823 -0.249 0.000 1.004 358 V HN 0.805 nan 8.190 nan 0.000 0.424 359 H N 1.791 120.800 119.070 -0.101 0.000 2.517 359 H HA 0.657 5.219 4.556 0.010 0.000 0.317 359 H C 0.282 175.569 175.328 -0.068 0.000 1.080 359 H CA -0.278 55.724 56.048 -0.078 0.000 1.301 359 H CB 1.358 31.083 29.762 -0.062 0.000 1.425 359 H HN 0.757 nan 8.280 nan 0.000 0.471 360 T N -0.049 114.527 114.554 0.036 0.000 2.893 360 T HA 0.721 5.077 4.350 0.010 0.000 0.293 360 T C -0.301 174.408 174.700 0.015 0.000 1.027 360 T CA -1.206 60.896 62.100 0.003 0.000 0.988 360 T CB 1.739 70.584 68.868 -0.039 0.000 1.043 360 T HN 0.635 nan 8.240 nan 0.000 0.461 361 A N 1.905 124.732 122.820 0.012 0.000 2.511 361 A HA 0.775 5.101 4.320 0.010 0.000 0.340 361 A C 1.433 179.024 177.584 0.012 0.000 1.396 361 A CA -0.312 51.733 52.037 0.012 0.000 0.887 361 A CB -0.301 18.705 19.000 0.010 0.000 1.145 361 A HN 1.322 nan 8.150 nan 0.000 0.497 362 A N 2.357 125.185 122.820 0.014 0.000 1.858 362 A HA 0.113 4.438 4.320 0.010 0.000 0.216 362 A C 2.384 179.982 177.584 0.024 0.000 1.190 362 A CA 2.144 54.193 52.037 0.021 0.000 0.617 362 A CB -0.839 18.175 19.000 0.024 0.000 0.827 362 A HN 1.574 nan 8.150 nan 0.000 0.443 363 A N -1.088 121.744 122.820 0.020 0.000 1.978 363 A HA -0.175 4.151 4.320 0.010 0.000 0.220 363 A C 1.923 179.517 177.584 0.017 0.000 1.170 363 A CA 1.678 53.726 52.037 0.018 0.000 0.636 363 A CB -0.403 18.606 19.000 0.015 0.000 0.810 363 A HN 0.533 nan 8.150 nan 0.000 0.448 364 Q N -1.185 118.624 119.800 0.015 0.000 2.444 364 Q HA 0.061 4.406 4.340 0.010 0.000 0.206 364 Q C -0.101 175.909 176.000 0.016 0.000 0.948 364 Q CA 0.689 56.500 55.803 0.013 0.000 0.946 364 Q CB -0.008 28.735 28.738 0.010 0.000 1.027 364 Q HN 0.649 nan 8.270 nan 0.000 0.513 365 K N 0.935 121.348 120.400 0.021 0.000 3.209 365 K HA -0.178 4.148 4.320 0.010 0.000 0.289 365 K C 0.092 176.706 176.600 0.023 0.000 1.191 365 K CA 0.988 57.292 56.287 0.028 0.000 0.851 365 K CB -1.090 31.428 32.500 0.029 0.000 1.242 365 K HN 0.439 nan 8.250 nan 0.000 0.480 366 Q N -0.357 119.452 119.800 0.015 0.000 2.377 366 Q HA 0.577 4.923 4.340 0.010 0.000 0.271 366 Q C 0.647 176.648 176.000 0.000 0.000 1.077 366 Q CA 0.115 55.923 55.803 0.009 0.000 0.820 366 Q CB 2.180 30.923 28.738 0.007 0.000 1.347 366 Q HN 0.357 nan 8.270 nan 0.000 0.444 367 G N 3.146 111.940 108.800 -0.009 0.000 2.380 367 G HA2 -0.201 3.765 3.960 0.010 0.000 0.197 367 G HA3 -0.201 3.765 3.960 0.010 0.000 0.197 367 G C 0.733 175.594 174.900 -0.066 0.000 1.001 367 G CA 0.211 45.294 45.100 -0.029 0.000 0.668 367 G HN 0.756 nan 8.290 nan 0.000 0.483 368 I N 1.459 121.996 120.570 -0.055 0.000 2.567 368 I HA 0.006 4.182 4.170 0.010 0.000 0.257 368 I C 1.950 178.026 176.117 -0.067 0.000 1.184 368 I CA 2.512 63.758 61.300 -0.089 0.000 1.451 368 I CB -1.117 36.892 38.000 0.015 0.000 1.089 368 I HN 0.323 nan 8.210 nan 0.000 0.441 369 D N 1.771 122.153 120.400 -0.029 0.000 2.144 369 D HA -0.151 4.495 4.640 0.010 0.000 0.200 369 D C 1.795 178.070 176.300 -0.041 0.000 0.978 369 D CA 1.451 55.441 54.000 -0.017 0.000 0.833 369 D CB -0.530 40.268 40.800 -0.003 0.000 0.961 369 D HN 0.435 nan 8.370 nan 0.000 0.470 370 S N 0.490 116.154 115.700 -0.060 0.000 2.395 370 S HA -0.029 4.446 4.470 0.010 0.000 0.225 370 S C 1.916 176.446 174.600 -0.117 0.000 1.027 370 S CA 0.268 58.425 58.200 -0.072 0.000 0.965 370 S CB -0.333 62.830 63.200 -0.061 0.000 0.812 370 S HN 0.173 nan 8.310 nan 0.000 0.482 371 L N 2.409 123.528 121.223 -0.174 0.000 2.042 371 L HA -0.106 4.240 4.340 0.010 0.000 0.210 371 L C 2.047 178.775 176.870 -0.236 0.000 1.076 371 L CA 1.799 56.475 54.840 -0.274 0.000 0.749 371 L CB -0.790 40.996 42.059 -0.454 0.000 0.893 371 L HN 0.238 nan 8.230 nan 0.000 0.432 372 E N -0.969 119.135 120.200 -0.160 0.000 2.038 372 E HA -0.229 4.127 4.350 0.010 0.000 0.195 372 E C 1.905 178.481 176.600 -0.040 0.000 1.000 372 E CA 2.143 58.511 56.400 -0.053 0.000 0.803 372 E CB -0.351 29.358 29.700 0.015 0.000 0.750 372 E HN 0.616 nan 8.360 nan 0.000 0.448 373 T N 0.833 115.359 114.554 -0.046 0.000 2.759 373 T HA -0.170 4.185 4.350 0.010 0.000 0.269 373 T C 2.024 176.696 174.700 -0.046 0.000 1.042 373 T CA 1.215 63.293 62.100 -0.035 0.000 1.140 373 T CB -0.269 68.579 68.868 -0.034 0.000 0.864 373 T HN 0.239 nan 8.240 nan 0.000 0.455 374 A N 0.972 123.747 122.820 -0.075 0.000 1.930 374 A HA 0.114 4.440 4.320 0.010 0.000 0.217 374 A C 2.309 179.852 177.584 -0.069 0.000 1.175 374 A CA 0.862 52.850 52.037 -0.082 0.000 0.627 374 A CB -0.661 18.267 19.000 -0.120 0.000 0.815 374 A HN 0.528 nan 8.150 nan 0.000 0.443 375 I N -0.598 119.930 120.570 -0.070 0.000 2.286 375 I HA -0.187 3.989 4.170 0.010 0.000 0.245 375 I C 2.247 178.361 176.117 -0.004 0.000 1.104 375 I CA 0.841 62.120 61.300 -0.035 0.000 1.397 375 I CB -0.266 37.723 38.000 -0.018 0.000 1.072 375 I HN 0.256 nan 8.210 nan 0.000 0.417 376 L N 0.391 121.613 121.223 -0.001 0.000 2.083 376 L HA -0.209 4.137 4.340 0.010 0.000 0.209 376 L C 2.514 179.383 176.870 -0.002 0.000 1.083 376 L CA 1.353 56.197 54.840 0.007 0.000 0.752 376 L CB -0.468 41.596 42.059 0.009 0.000 0.899 376 L HN 0.249 nan 8.230 nan 0.000 0.433 377 E N 0.276 120.469 120.200 -0.012 0.000 2.051 377 E HA -0.241 4.115 4.350 0.010 0.000 0.192 377 E C 2.198 178.791 176.600 -0.011 0.000 0.991 377 E CA 0.929 57.321 56.400 -0.014 0.000 0.799 377 E CB 0.041 29.727 29.700 -0.024 0.000 0.748 377 E HN 0.301 nan 8.360 nan 0.000 0.449 378 I N 0.667 121.228 120.570 -0.015 0.000 2.916 378 I HA -0.145 4.031 4.170 0.010 0.000 0.267 378 I C 1.497 177.613 176.117 -0.002 0.000 1.263 378 I CA 0.804 62.097 61.300 -0.010 0.000 1.471 378 I CB 0.053 38.043 38.000 -0.016 0.000 1.089 378 I HN 0.078 nan 8.210 nan 0.000 0.468 379 V N 1.308 121.223 119.914 0.002 0.000 2.795 379 V HA -0.087 4.039 4.120 0.010 0.000 0.243 379 V C 1.577 177.674 176.094 0.005 0.000 1.069 379 V CA 0.603 62.907 62.300 0.006 0.000 1.089 379 V CB -0.334 31.496 31.823 0.012 0.000 0.756 379 V HN 0.501 nan 8.190 nan 0.000 0.471 380 Q N 0.277 120.079 119.800 0.003 0.000 3.179 380 Q HA 0.100 4.446 4.340 0.010 0.000 0.328 380 Q C 0.488 176.488 176.000 0.001 0.000 1.336 380 Q CA 0.307 56.112 55.803 0.002 0.000 0.939 380 Q CB -0.025 28.715 28.738 0.002 0.000 1.658 380 Q HN 0.416 nan 8.270 nan 0.000 0.486 381 T N -1.039 113.516 114.554 0.002 0.000 3.018 381 T HA 0.108 4.463 4.350 0.010 0.000 0.246 381 T C 1.391 176.093 174.700 0.003 0.000 1.026 381 T CA 0.535 62.636 62.100 0.002 0.000 1.081 381 T CB 0.418 69.288 68.868 0.002 0.000 0.970 381 T HN 0.603 nan 8.240 nan 0.000 0.475 382 G N 1.468 110.270 108.800 0.003 0.000 2.561 382 G HA2 0.140 4.106 3.960 0.010 0.000 0.208 382 G HA3 0.140 4.106 3.960 0.010 0.000 0.208 382 G C 0.178 175.079 174.900 0.002 0.000 1.510 382 G CA 0.427 45.529 45.100 0.003 0.000 0.941 382 G HN 0.187 nan 8.290 nan 0.000 0.478 383 K N 0.170 120.571 120.400 0.002 0.000 2.897 383 K HA 0.344 4.670 4.320 0.010 0.000 0.243 383 K C 0.206 176.808 176.600 0.003 0.000 1.189 383 K CA -0.199 56.089 56.287 0.002 0.000 1.032 383 K CB 1.325 33.826 32.500 0.002 0.000 1.302 383 K HN 0.123 nan 8.250 nan 0.000 0.568 384 V N 1.542 121.458 119.914 0.003 0.000 3.608 384 V HA -0.047 4.078 4.120 0.010 0.000 0.269 384 V C 1.562 177.658 176.094 0.003 0.000 1.245 384 V CA 0.689 62.992 62.300 0.004 0.000 1.138 384 V CB 0.083 31.910 31.823 0.005 0.000 0.841 384 V HN 0.497 nan 8.190 nan 0.000 0.451 385 Q N 0.429 120.231 119.800 0.003 0.000 2.189 385 Q HA 0.351 4.697 4.340 0.010 0.000 0.221 385 Q C 1.048 177.049 176.000 0.002 0.000 0.848 385 Q CA 0.648 56.452 55.803 0.002 0.000 1.007 385 Q CB 0.531 29.270 28.738 0.002 0.000 1.116 385 Q HN 0.443 nan 8.270 nan 0.000 0.481 386 A N 0.337 123.159 122.820 0.002 0.000 2.308 386 A HA 0.558 4.884 4.320 0.010 0.000 0.217 386 A C 1.034 178.619 177.584 0.002 0.000 1.216 386 A CA 0.232 52.270 52.037 0.002 0.000 0.864 386 A CB 0.117 19.118 19.000 0.002 0.000 0.902 386 A HN 0.434 nan 8.150 nan 0.000 0.499 387 A N 0.062 122.884 122.820 0.002 0.000 2.477 387 A HA 0.389 4.715 4.320 0.010 0.000 0.246 387 A C 0.567 178.152 177.584 0.003 0.000 1.078 387 A CA 0.597 52.635 52.037 0.003 0.000 0.770 387 A CB 0.182 19.183 19.000 0.003 0.000 1.011 387 A HN 0.460 nan 8.150 nan 0.000 0.494 388 D N 1.055 121.457 120.400 0.003 0.000 3.012 388 D HA 0.161 4.807 4.640 0.010 0.000 0.284 388 D C 0.979 177.281 176.300 0.003 0.000 1.259 388 D CA 0.687 54.688 54.000 0.003 0.000 1.036 388 D CB 0.016 40.819 40.800 0.004 0.000 1.167 388 D HN 0.615 nan 8.370 nan 0.000 0.429 389 M N 0.019 119.621 119.600 0.003 0.000 2.752 389 M HA 0.391 4.877 4.480 0.010 0.000 0.285 389 M C -1.361 174.940 176.300 0.002 0.000 1.140 389 M CA -0.556 54.745 55.300 0.003 0.000 0.767 389 M CB 0.281 32.883 32.600 0.003 0.000 1.736 389 M HN -0.096 nan 8.290 nan 0.000 0.452 390 D N 1.494 121.896 120.400 0.002 0.000 3.072 390 D HA 0.417 5.062 4.640 0.010 0.000 0.250 390 D C -0.475 175.826 176.300 0.002 0.000 1.304 390 D CA -0.025 53.975 54.000 0.001 0.000 0.861 390 D CB -0.369 40.431 40.800 0.000 0.000 1.062 390 D HN 0.560 nan 8.370 nan 0.000 0.481 391 L N 0.251 121.476 121.223 0.003 0.000 2.325 391 L HA 0.732 5.078 4.340 0.010 0.000 0.281 391 L C -1.360 175.512 176.870 0.003 0.000 1.004 391 L CA -0.550 54.293 54.840 0.005 0.000 0.823 391 L CB 1.352 43.416 42.059 0.009 0.000 1.236 391 L HN 0.179 nan 8.230 nan 0.000 0.415 392 A N 6.706 129.527 122.820 0.001 0.000 2.437 392 A HA 0.526 4.852 4.320 0.010 0.000 0.293 392 A C -0.708 176.873 177.584 -0.005 0.000 1.038 392 A CA -0.658 51.378 52.037 -0.002 0.000 0.708 392 A CB 1.226 20.223 19.000 -0.004 0.000 1.251 392 A HN 0.719 nan 8.150 nan 0.000 0.409 393 I N 0.675 121.243 120.570 -0.004 0.000 2.886 393 I HA 0.489 4.665 4.170 0.010 0.000 0.299 393 I C 0.048 176.157 176.117 -0.014 0.000 1.044 393 I CA -0.243 61.052 61.300 -0.008 0.000 1.310 393 I CB 1.016 39.013 38.000 -0.005 0.000 1.441 393 I HN 0.854 nan 8.210 nan 0.000 0.578 394 N N 3.065 121.753 118.700 -0.020 0.000 2.604 394 N HA 0.157 4.902 4.740 0.010 0.000 0.297 394 N C 0.876 176.372 175.510 -0.022 0.000 1.266 394 N CA -0.463 52.572 53.050 -0.025 0.000 0.961 394 N CB 0.189 38.653 38.487 -0.037 0.000 1.166 394 N HN 0.634 nan 8.380 nan 0.000 0.601 395 Q N 0.296 120.082 119.800 -0.024 0.000 2.045 395 Q HA -0.277 4.068 4.340 0.010 0.000 0.206 395 Q C 1.649 177.637 176.000 -0.019 0.000 0.991 395 Q CA 1.702 57.494 55.803 -0.019 0.000 0.851 395 Q CB -0.688 28.038 28.738 -0.019 0.000 0.911 395 Q HN 0.821 nan 8.270 nan 0.000 0.418 396 R N 0.690 121.174 120.500 -0.025 0.000 2.081 396 R HA -0.128 4.218 4.340 0.010 0.000 0.235 396 R C 2.443 178.730 176.300 -0.022 0.000 1.131 396 R CA 1.720 57.804 56.100 -0.026 0.000 0.960 396 R CB -0.000 30.277 30.300 -0.037 0.000 0.856 396 R HN 0.487 nan 8.270 nan 0.000 0.436 397 Q N -0.367 119.419 119.800 -0.023 0.000 2.079 397 Q HA -0.093 4.253 4.340 0.010 0.000 0.200 397 Q C 2.128 178.122 176.000 -0.010 0.000 0.974 397 Q CA 1.696 57.489 55.803 -0.017 0.000 0.840 397 Q CB -0.101 28.628 28.738 -0.017 0.000 0.898 397 Q HN 0.422 nan 8.270 nan 0.000 0.430 398 A N 0.979 123.793 122.820 -0.010 0.000 1.969 398 A HA -0.062 4.264 4.320 0.010 0.000 0.218 398 A C 2.273 179.853 177.584 -0.005 0.000 1.169 398 A CA 1.380 53.414 52.037 -0.006 0.000 0.635 398 A CB -0.689 18.307 19.000 -0.007 0.000 0.810 398 A HN 0.386 nan 8.150 nan 0.000 0.445 399 A N -0.009 122.807 122.820 -0.007 0.000 1.877 399 A HA 0.139 4.465 4.320 0.010 0.000 0.216 399 A C 2.453 180.036 177.584 -0.003 0.000 1.186 399 A CA 2.074 54.108 52.037 -0.005 0.000 0.620 399 A CB -0.925 18.071 19.000 -0.006 0.000 0.822 399 A HN 1.052 nan 8.150 nan 0.000 0.443 400 A N -0.892 121.926 122.820 -0.003 0.000 2.014 400 A HA 0.178 4.504 4.320 0.010 0.000 0.218 400 A C 2.114 179.699 177.584 0.001 0.000 1.163 400 A CA 1.079 53.116 52.037 -0.000 0.000 0.652 400 A CB -0.412 18.587 19.000 -0.001 0.000 0.808 400 A HN 0.456 nan 8.150 nan 0.000 0.449 401 L N -0.179 121.044 121.223 0.000 0.000 2.044 401 L HA -0.138 4.208 4.340 0.010 0.000 0.205 401 L C 3.080 179.951 176.870 0.001 0.000 1.075 401 L CA 1.804 56.645 54.840 0.001 0.000 0.747 401 L CB -0.774 41.285 42.059 0.001 0.000 0.903 401 L HN 0.619 nan 8.230 nan 0.000 0.435 402 T N -3.586 110.969 114.554 0.000 0.000 2.720 402 T HA -0.272 4.084 4.350 0.010 0.000 0.268 402 T C 1.861 176.562 174.700 0.001 0.000 1.037 402 T CA 0.983 63.084 62.100 0.000 0.000 1.144 402 T CB -0.301 68.567 68.868 -0.000 0.000 0.864 402 T HN 0.195 nan 8.240 nan 0.000 0.444 403 Q N 0.932 120.734 119.800 0.002 0.000 2.167 403 Q HA 0.079 4.425 4.340 0.010 0.000 0.202 403 Q C 2.582 178.585 176.000 0.005 0.000 0.970 403 Q CA 1.552 57.357 55.803 0.004 0.000 0.855 403 Q CB -0.498 28.243 28.738 0.005 0.000 0.911 403 Q HN 0.736 nan 8.270 nan 0.000 0.438 404 A N 0.604 123.427 122.820 0.005 0.000 1.968 404 A HA -0.135 4.191 4.320 0.010 0.000 0.217 404 A C 2.065 179.651 177.584 0.003 0.000 1.169 404 A CA 1.322 53.362 52.037 0.006 0.000 0.638 404 A CB -0.284 18.719 19.000 0.006 0.000 0.812 404 A HN 0.242 nan 8.150 nan 0.000 0.446 405 K N -0.851 119.550 120.400 0.001 0.000 2.025 405 K HA -0.118 4.208 4.320 0.010 0.000 0.207 405 K C 2.008 178.606 176.600 -0.004 0.000 1.049 405 K CA 1.491 57.777 56.287 -0.002 0.000 0.933 405 K CB -0.222 32.277 32.500 -0.002 0.000 0.714 405 K HN 0.321 nan 8.250 nan 0.000 0.438 406 M N 0.448 120.047 119.600 -0.002 0.000 2.065 406 M HA -0.144 4.342 4.480 0.010 0.000 0.259 406 M C 2.451 178.749 176.300 -0.002 0.000 1.069 406 M CA 1.505 56.804 55.300 -0.002 0.000 1.110 406 M CB -1.409 31.191 32.600 0.001 0.000 1.328 406 M HN 0.126 nan 8.290 nan 0.000 0.405 407 S N 0.241 115.942 115.700 0.002 0.000 2.442 407 S HA -0.081 4.395 4.470 0.010 0.000 0.236 407 S C 1.820 176.420 174.600 -0.000 0.000 1.007 407 S CA 0.682 58.885 58.200 0.005 0.000 0.965 407 S CB -0.092 63.114 63.200 0.011 0.000 0.773 407 S HN 0.314 nan 8.310 nan 0.000 0.504 408 L N 2.037 123.257 121.223 -0.005 0.000 2.162 408 L HA 0.146 4.492 4.340 0.010 0.000 0.205 408 L C 2.277 179.131 176.870 -0.026 0.000 1.086 408 L CA 1.783 56.616 54.840 -0.011 0.000 0.778 408 L CB -0.515 41.539 42.059 -0.008 0.000 0.928 408 L HN 0.495 nan 8.230 nan 0.000 0.446 409 E N -1.699 118.486 120.200 -0.025 0.000 2.478 409 E HA -0.206 4.150 4.350 0.010 0.000 0.194 409 E C 1.820 178.396 176.600 -0.040 0.000 1.045 409 E CA 0.306 56.685 56.400 -0.035 0.000 0.868 409 E CB -0.154 29.530 29.700 -0.027 0.000 0.885 409 E HN 0.516 nan 8.360 nan 0.000 0.505 410 Q N 1.018 120.800 119.800 -0.030 0.000 2.119 410 Q HA -0.083 4.262 4.340 0.010 0.000 0.201 410 Q C 2.078 178.049 176.000 -0.049 0.000 0.972 410 Q CA 1.534 57.321 55.803 -0.027 0.000 0.847 410 Q CB 0.210 28.945 28.738 -0.005 0.000 0.903 410 Q HN 0.234 nan 8.270 nan 0.000 0.433 411 V N 0.204 120.081 119.914 -0.063 0.000 2.453 411 V HA -0.204 3.922 4.120 0.010 0.000 0.247 411 V C 2.101 178.081 176.094 -0.191 0.000 1.048 411 V CA 1.751 63.976 62.300 -0.125 0.000 1.049 411 V CB -0.561 31.206 31.823 -0.092 0.000 0.672 411 V HN 0.419 nan 8.190 nan 0.000 0.457 412 Q N -0.447 119.275 119.800 -0.130 0.000 2.515 412 Q HA -0.149 4.197 4.340 0.010 0.000 0.215 412 Q C 1.980 177.904 176.000 -0.128 0.000 0.983 412 Q CA 1.288 57.014 55.803 -0.128 0.000 0.905 412 Q CB -0.029 28.662 28.738 -0.079 0.000 0.961 412 Q HN 0.715 nan 8.270 nan 0.000 0.503 413 A N -0.540 122.207 122.820 -0.122 0.000 1.944 413 A HA -0.043 4.283 4.320 0.010 0.000 0.207 413 A C 2.035 179.538 177.584 -0.135 0.000 1.265 413 A CA 0.956 52.931 52.037 -0.103 0.000 0.712 413 A CB -0.460 18.501 19.000 -0.065 0.000 0.915 413 A HN 0.484 nan 8.150 nan 0.000 0.470 414 T N -0.614 113.838 114.554 -0.169 0.000 3.113 414 T HA -0.032 4.324 4.350 0.010 0.000 0.263 414 T C 1.512 176.004 174.700 -0.347 0.000 1.143 414 T CA 1.107 63.100 62.100 -0.179 0.000 1.090 414 T CB -0.355 68.453 68.868 -0.100 0.000 0.922 414 T HN 0.545 nan 8.240 nan 0.000 0.521 415 I N 1.093 121.357 120.570 -0.511 0.000 3.462 415 I HA 0.098 4.273 4.170 0.010 0.000 0.290 415 I C 1.810 177.788 176.117 -0.231 0.000 1.236 415 I CA 1.094 62.013 61.300 -0.636 0.000 1.418 415 I CB -1.488 35.892 38.000 -1.033 0.000 1.102 415 I HN 0.291 nan 8.210 nan 0.000 0.441 416 T N -0.648 113.808 114.554 -0.163 0.000 2.942 416 T HA -0.053 4.303 4.350 0.010 0.000 0.265 416 T C 1.745 176.423 174.700 -0.036 0.000 1.062 416 T CA 0.954 63.009 62.100 -0.075 0.000 1.139 416 T CB -0.327 68.501 68.868 -0.067 0.000 0.883 416 T HN 0.275 nan 8.240 nan 0.000 0.468 417 Q N 0.889 120.664 119.800 -0.041 0.000 2.297 417 Q HA 0.139 4.485 4.340 0.010 0.000 0.204 417 Q C 0.566 176.591 176.000 0.041 0.000 0.962 417 Q CA 0.434 56.233 55.803 -0.006 0.000 0.879 417 Q CB -0.411 28.317 28.738 -0.016 0.000 0.947 417 Q HN 0.617 nan 8.270 nan 0.000 0.462 418 Q N -0.435 119.412 119.800 0.078 0.000 2.463 418 Q HA -0.212 4.133 4.340 0.010 0.000 0.299 418 Q C -1.059 175.090 176.000 0.248 0.000 1.353 418 Q CA -0.269 55.655 55.803 0.201 0.000 0.828 418 Q CB -1.727 27.098 28.738 0.145 0.000 1.157 418 Q HN 0.226 nan 8.270 nan 0.000 0.436 419 L N 0.847 122.264 121.223 0.322 0.000 2.475 419 L HA 0.313 4.659 4.340 0.010 0.000 0.250 419 L C -1.298 175.811 176.870 0.398 0.000 1.224 419 L CA -0.867 54.161 54.840 0.313 0.000 0.821 419 L CB -0.244 41.984 42.059 0.282 0.000 1.141 419 L HN 0.103 nan 8.230 nan 0.000 0.494 420 P HA 0.068 nan 4.420 nan 0.000 0.274 420 P C 0.712 177.869 177.300 -0.239 0.000 1.256 420 P CA -0.284 62.837 63.100 0.036 0.000 0.795 420 P CB 0.532 32.297 31.700 0.107 0.000 1.038 421 L N -0.105 120.791 121.223 -0.545 0.000 2.447 421 L HA -0.147 4.199 4.340 0.010 0.000 0.225 421 L C 1.747 178.416 176.870 -0.336 0.000 1.148 421 L CA 1.197 55.565 54.840 -0.786 0.000 0.808 421 L CB -0.841 40.877 42.059 -0.567 0.000 0.928 421 L HN 0.338 nan 8.230 nan 0.000 0.448 422 D N 0.278 120.571 120.400 -0.178 0.000 2.178 422 D HA -0.117 4.529 4.640 0.010 0.000 0.202 422 D C 1.258 177.376 176.300 -0.303 0.000 0.974 422 D CA 1.422 55.270 54.000 -0.253 0.000 0.841 422 D CB 0.073 40.654 40.800 -0.365 0.000 0.953 422 D HN 0.354 nan 8.370 nan 0.000 0.478 423 F N -1.059 118.972 119.950 0.134 0.000 2.730 423 F HA 0.158 4.690 4.527 0.009 0.000 0.295 423 F C 0.839 176.893 175.800 0.423 0.000 1.143 423 F CA -0.607 57.530 58.000 0.229 0.000 1.367 423 F CB 0.121 39.235 39.000 0.189 0.000 0.970 423 F HN -0.081 nan 8.300 nan 0.000 0.514 424 W N -1.605 119.753 121.300 0.097 0.000 2.893 424 W HA 0.172 4.837 4.660 0.008 0.000 0.253 424 W C 2.421 178.957 176.519 0.028 0.000 1.171 424 W CA 0.181 57.565 57.345 0.065 0.000 1.480 424 W CB -1.129 28.362 29.460 0.052 0.000 0.963 424 W HN -0.153 nan 8.180 nan 0.000 0.637 425 T N 1.035 115.727 114.554 0.231 0.000 2.951 425 T HA -0.065 4.291 4.350 0.010 0.000 0.268 425 T C 1.729 176.471 174.700 0.069 0.000 1.073 425 T CA 1.245 63.412 62.100 0.113 0.000 1.134 425 T CB -0.115 68.774 68.868 0.035 0.000 0.884 425 T HN -0.228 nan 8.240 nan 0.000 0.479 426 I N 1.711 122.317 120.570 0.060 0.000 2.142 426 I HA -0.100 4.076 4.170 0.010 0.000 0.240 426 I C 2.111 178.259 176.117 0.052 0.000 1.078 426 I CA 1.536 62.861 61.300 0.041 0.000 1.343 426 I CB -1.238 36.787 38.000 0.043 0.000 1.046 426 I HN 0.255 nan 8.210 nan 0.000 0.405 427 D N 0.627 121.069 120.400 0.069 0.000 2.183 427 D HA -0.064 4.582 4.640 0.010 0.000 0.203 427 D C 2.408 178.734 176.300 0.043 0.000 0.969 427 D CA 0.540 54.570 54.000 0.050 0.000 0.842 427 D CB -0.102 40.724 40.800 0.044 0.000 0.957 427 D HN 0.240 nan 8.370 nan 0.000 0.484 428 L N 0.560 121.817 121.223 0.058 0.000 2.046 428 L HA -0.144 4.202 4.340 0.010 0.000 0.208 428 L C 2.507 179.401 176.870 0.040 0.000 1.077 428 L CA 1.136 56.007 54.840 0.051 0.000 0.747 428 L CB 0.024 42.129 42.059 0.076 0.000 0.896 428 L HN -0.059 nan 8.230 nan 0.000 0.432 429 R N -0.603 119.921 120.500 0.040 0.000 2.096 429 R HA -0.183 4.163 4.340 0.010 0.000 0.240 429 R C 2.182 178.498 176.300 0.026 0.000 1.139 429 R CA 1.419 57.537 56.100 0.030 0.000 0.952 429 R CB -0.848 29.467 30.300 0.025 0.000 0.854 429 R HN 0.511 nan 8.270 nan 0.000 0.436 430 G N 0.511 109.326 108.800 0.026 0.000 2.469 430 G HA2 -0.307 3.659 3.960 0.010 0.000 0.219 430 G HA3 -0.307 3.659 3.960 0.010 0.000 0.219 430 G C 1.510 176.422 174.900 0.020 0.000 1.150 430 G CA 0.960 46.074 45.100 0.023 0.000 0.763 430 G HN 0.450 nan 8.290 nan 0.000 0.561 431 A N 0.683 123.515 122.820 0.020 0.000 1.898 431 A HA 0.102 4.428 4.320 0.010 0.000 0.216 431 A C 2.401 179.994 177.584 0.016 0.000 1.181 431 A CA 1.252 53.299 52.037 0.016 0.000 0.620 431 A CB -0.312 18.696 19.000 0.014 0.000 0.819 431 A HN 0.378 nan 8.150 nan 0.000 0.442 432 I N -0.509 120.072 120.570 0.019 0.000 2.226 432 I HA -0.270 3.906 4.170 0.010 0.000 0.245 432 I C 2.771 178.900 176.117 0.019 0.000 1.100 432 I CA 1.594 62.905 61.300 0.018 0.000 1.374 432 I CB -0.317 37.695 38.000 0.020 0.000 1.057 432 I HN 0.450 nan 8.210 nan 0.000 0.413 433 Q N 1.505 121.317 119.800 0.020 0.000 2.119 433 Q HA -0.188 4.158 4.340 0.010 0.000 0.201 433 Q C 2.296 178.308 176.000 0.021 0.000 0.972 433 Q CA 1.947 57.763 55.803 0.022 0.000 0.847 433 Q CB -0.023 28.728 28.738 0.022 0.000 0.903 433 Q HN 0.534 nan 8.270 nan 0.000 0.433 434 A N 0.785 123.615 122.820 0.017 0.000 1.930 434 A HA -0.073 4.252 4.320 0.010 0.000 0.217 434 A C 2.167 179.759 177.584 0.013 0.000 1.175 434 A CA 0.873 52.919 52.037 0.014 0.000 0.627 434 A CB -0.518 18.489 19.000 0.012 0.000 0.815 434 A HN 0.407 nan 8.150 nan 0.000 0.443 435 L N -0.827 120.405 121.223 0.014 0.000 2.217 435 L HA -0.031 4.315 4.340 0.010 0.000 0.211 435 L C 2.658 179.540 176.870 0.019 0.000 1.107 435 L CA 0.722 55.570 54.840 0.014 0.000 0.783 435 L CB -0.511 41.555 42.059 0.011 0.000 0.919 435 L HN 0.481 nan 8.230 nan 0.000 0.442 436 G N -0.736 108.079 108.800 0.024 0.000 2.443 436 G HA2 -0.176 3.790 3.960 0.010 0.000 0.219 436 G HA3 -0.176 3.790 3.960 0.010 0.000 0.219 436 G C 1.434 176.359 174.900 0.041 0.000 1.131 436 G CA 0.111 45.232 45.100 0.035 0.000 0.775 436 G HN 0.280 nan 8.290 nan 0.000 0.547 437 E N 0.293 120.510 120.200 0.029 0.000 2.077 437 E HA -0.106 4.250 4.350 0.010 0.000 0.193 437 E C 2.519 179.124 176.600 0.009 0.000 0.989 437 E CA 0.746 57.158 56.400 0.021 0.000 0.800 437 E CB -0.100 29.607 29.700 0.011 0.000 0.746 437 E HN 0.530 nan 8.360 nan 0.000 0.452 438 I N 0.923 121.499 120.570 0.010 0.000 2.133 438 I HA -0.232 3.944 4.170 0.010 0.000 0.238 438 I C 2.734 178.855 176.117 0.007 0.000 1.074 438 I CA 1.730 63.030 61.300 0.000 0.000 1.342 438 I CB -0.566 37.437 38.000 0.004 0.000 1.053 438 I HN 0.123 nan 8.210 nan 0.000 0.404 439 T N -1.627 112.948 114.554 0.035 0.000 2.942 439 T HA 0.165 4.520 4.350 0.010 0.000 0.265 439 T C 1.564 176.340 174.700 0.127 0.000 1.062 439 T CA 0.741 62.883 62.100 0.069 0.000 1.139 439 T CB 0.030 68.940 68.868 0.070 0.000 0.883 439 T HN 0.591 nan 8.240 nan 0.000 0.468 440 G N 1.056 109.929 108.800 0.121 0.000 2.143 440 G HA2 -0.163 3.802 3.960 0.010 0.000 0.175 440 G HA3 -0.163 3.802 3.960 0.010 0.000 0.175 440 G C 0.330 175.383 174.900 0.254 0.000 1.004 440 G CA 0.127 45.345 45.100 0.198 0.000 0.671 440 G HN 0.492 nan 8.290 nan 0.000 0.512 441 E N 0.056 120.345 120.200 0.149 0.000 2.427 441 E HA 0.235 4.590 4.350 0.010 0.000 0.196 441 E C 0.927 177.577 176.600 0.084 0.000 1.028 441 E CA 0.847 57.308 56.400 0.103 0.000 0.864 441 E CB 0.345 30.081 29.700 0.061 0.000 0.813 441 E HN 0.582 nan 8.360 nan 0.000 0.514 442 E N 0.402 120.654 120.200 0.086 0.000 3.011 442 E HA 0.165 4.521 4.350 0.010 0.000 0.315 442 E C -1.679 174.959 176.600 0.064 0.000 1.176 442 E CA -0.300 56.139 56.400 0.065 0.000 0.819 442 E CB 0.946 30.673 29.700 0.045 0.000 1.508 442 E HN -0.037 nan 8.360 nan 0.000 0.381 443 V N -0.093 119.869 119.914 0.080 0.000 2.656 443 V HA 0.609 4.735 4.120 0.010 0.000 0.307 443 V C 0.570 176.703 176.094 0.065 0.000 1.051 443 V CA -0.965 61.375 62.300 0.066 0.000 0.893 443 V CB 1.250 33.114 31.823 0.067 0.000 0.999 443 V HN 0.480 nan 8.190 nan 0.000 0.426 444 T N -0.614 113.969 114.554 0.049 0.000 2.900 444 T HA 0.163 4.519 4.350 0.010 0.000 0.307 444 T C 0.752 175.488 174.700 0.061 0.000 1.065 444 T CA 0.443 62.572 62.100 0.048 0.000 1.105 444 T CB 1.067 69.957 68.868 0.037 0.000 0.979 444 T HN 0.929 nan 8.240 nan 0.000 0.544 445 E N 0.740 120.980 120.200 0.067 0.000 2.285 445 E HA -0.105 4.251 4.350 0.010 0.000 0.194 445 E C 2.209 178.858 176.600 0.082 0.000 0.997 445 E CA 0.961 57.413 56.400 0.087 0.000 0.845 445 E CB -0.057 29.699 29.700 0.094 0.000 0.782 445 E HN 0.889 nan 8.360 nan 0.000 0.491 446 S N -0.357 115.380 115.700 0.062 0.000 2.368 446 S HA -0.112 4.364 4.470 0.010 0.000 0.224 446 S C 2.108 176.734 174.600 0.043 0.000 1.029 446 S CA 1.068 59.300 58.200 0.053 0.000 0.988 446 S CB -0.513 62.712 63.200 0.041 0.000 0.838 446 S HN 0.085 nan 8.310 nan 0.000 0.462 447 V N 1.755 121.689 119.914 0.034 0.000 2.343 447 V HA -0.105 4.021 4.120 0.010 0.000 0.247 447 V C 2.550 178.650 176.094 0.010 0.000 1.051 447 V CA 1.853 64.161 62.300 0.014 0.000 1.036 447 V CB -0.882 30.945 31.823 0.006 0.000 0.654 447 V HN 0.455 nan 8.190 nan 0.000 0.451 448 L N 0.127 121.374 121.223 0.041 0.000 2.017 448 L HA -0.179 4.167 4.340 0.010 0.000 0.208 448 L C 2.163 179.120 176.870 0.144 0.000 1.073 448 L CA 2.101 56.990 54.840 0.082 0.000 0.745 448 L CB -0.708 41.427 42.059 0.127 0.000 0.894 448 L HN 0.303 nan 8.230 nan 0.000 0.432 449 D N -0.819 119.643 120.400 0.103 0.000 2.117 449 D HA -0.221 4.425 4.640 0.010 0.000 0.197 449 D C 2.294 178.637 176.300 0.072 0.000 0.987 449 D CA 1.233 55.278 54.000 0.074 0.000 0.829 449 D CB -0.119 40.718 40.800 0.062 0.000 0.961 449 D HN 0.267 nan 8.370 nan 0.000 0.460 450 R N 0.389 120.918 120.500 0.049 0.000 2.081 450 R HA -0.061 4.285 4.340 0.010 0.000 0.235 450 R C 2.406 178.718 176.300 0.020 0.000 1.131 450 R CA 0.810 56.930 56.100 0.033 0.000 0.960 450 R CB -0.286 30.025 30.300 0.017 0.000 0.856 450 R HN 0.144 nan 8.270 nan 0.000 0.436 451 I N -0.237 120.310 120.570 -0.039 0.000 2.163 451 I HA -0.290 3.885 4.170 0.010 0.000 0.243 451 I C 1.490 177.550 176.117 -0.097 0.000 1.085 451 I CA 1.479 62.687 61.300 -0.153 0.000 1.347 451 I CB -0.209 37.555 38.000 -0.393 0.000 1.044 451 I HN 0.150 nan 8.210 nan 0.000 0.408 452 F N 0.458 120.408 119.950 0.001 0.000 2.615 452 F HA -0.068 4.465 4.527 0.009 0.000 0.297 452 F C 2.727 178.566 175.800 0.065 0.000 1.124 452 F CA 0.840 58.760 58.000 -0.133 0.000 1.451 452 F CB -0.555 38.231 39.000 -0.357 0.000 1.103 452 F HN 0.083 nan 8.300 nan 0.000 0.569 453 S N 1.127 116.948 115.700 0.202 0.000 2.428 453 S HA -0.185 4.291 4.470 0.010 0.000 0.230 453 S C 1.811 176.510 174.600 0.165 0.000 1.014 453 S CA 0.643 58.929 58.200 0.143 0.000 0.957 453 S CB -0.620 62.629 63.200 0.082 0.000 0.784 453 S HN 0.589 nan 8.310 nan 0.000 0.499 454 R N -0.536 120.080 120.500 0.192 0.000 2.334 454 R HA 0.340 4.686 4.340 0.010 0.000 0.220 454 R C -0.563 175.809 176.300 0.120 0.000 0.917 454 R CA -0.399 55.771 56.100 0.117 0.000 1.073 454 R CB -0.455 29.864 30.300 0.031 0.000 1.056 454 R HN 0.285 nan 8.270 nan 0.000 0.506 455 F N 1.731 121.702 119.950 0.034 0.000 2.410 455 F HA 0.168 4.701 4.527 0.009 0.000 0.334 455 F C 1.350 177.184 175.800 0.058 0.000 1.134 455 F CA -1.577 56.458 58.000 0.059 0.000 1.227 455 F CB 0.485 39.565 39.000 0.132 0.000 1.194 455 F HN 0.148 nan 8.300 nan 0.000 0.571 456 C N 2.329 121.748 119.300 0.199 0.000 2.480 456 C HA 0.629 5.094 4.460 0.010 0.000 0.358 456 C C 0.551 175.639 174.990 0.165 0.000 1.309 456 C CA -1.440 57.658 59.018 0.134 0.000 2.465 456 C CB 0.231 28.010 27.740 0.065 0.000 2.379 456 C HN 0.794 nan 8.230 nan 0.000 0.642 457 I N 1.623 122.262 120.570 0.116 0.000 2.634 457 I HA 0.472 4.647 4.170 0.010 0.000 0.284 457 I C 1.431 177.614 176.117 0.110 0.000 1.124 457 I CA 1.996 63.368 61.300 0.121 0.000 1.417 457 I CB 0.930 38.985 38.000 0.090 0.000 1.396 457 I HN 1.218 nan 8.210 nan 0.000 0.571 458 G N 5.095 113.989 108.800 0.157 0.000 2.268 458 G HA2 -0.283 3.683 3.960 0.010 0.000 0.240 458 G HA3 -0.283 3.683 3.960 0.010 0.000 0.240 458 G C 0.433 175.352 174.900 0.031 0.000 1.010 458 G CA 0.232 45.374 45.100 0.069 0.000 0.618 458 G HN 0.594 nan 8.290 nan 0.000 0.516 459 K N 0.000 120.501 120.400 0.168 0.000 2.780 459 K HA 0.000 4.326 4.320 0.010 0.000 0.191 459 K CA 0.000 56.424 56.287 0.229 0.000 0.838 459 K CB 0.000 32.705 32.500 0.342 0.000 1.064 459 K HN 0.000 nan 8.250 nan 0.000 0.543