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 1xcb_1_D DATA FIRST_RESID 4 DATA SEQUENCE PEAAISRLIT YLRILEELEA QGVHRTSSEQ LGELAQVTAF QVRKDLSYFG DATA SEQUENCE SYXXXXXGYT VPVLKRELRH ILGLNRKWGL CIVGXGRLGS ALADYPGFGE DATA SEQUENCE SFELRGFFDV DPEKVGRPVR GGVIEHVDLL PQRVPGRIEI ALLTVPREAA DATA SEQUENCE QKAADLLVAA GIKGILNFAP VVLEVPKEVA VENVDFLAGL TRLSFAILNP DATA SEQUENCE KW 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 4 P HA 0.000 nan 4.420 nan 0.000 0.216 4 P C 0.000 177.318 177.300 0.030 0.000 1.155 4 P CA 0.000 63.049 63.100 -0.086 0.000 0.800 4 P CB 0.000 31.510 31.700 -0.317 0.000 0.726 5 E N 0.946 121.173 120.200 0.045 0.000 2.441 5 E HA 0.268 4.617 4.350 -0.000 0.000 0.210 5 E C 1.016 177.628 176.600 0.020 0.000 1.306 5 E CA 0.530 56.963 56.400 0.056 0.000 1.307 5 E CB -0.003 29.723 29.700 0.043 0.000 1.297 5 E HN 0.552 nan 8.360 nan 0.000 0.440 6 A N -0.519 122.306 122.820 0.009 0.000 2.340 6 A HA 0.361 4.681 4.320 -0.000 0.000 0.213 6 A C 1.824 179.391 177.584 -0.028 0.000 1.299 6 A CA 0.478 52.505 52.037 -0.017 0.000 0.994 6 A CB 0.456 19.442 19.000 -0.022 0.000 1.132 6 A HN 0.209 nan 8.150 nan 0.000 0.519 7 A N -0.167 122.656 122.820 0.004 0.000 2.235 7 A HA 0.317 4.637 4.320 -0.000 0.000 0.208 7 A C 1.483 179.047 177.584 -0.033 0.000 1.172 7 A CA 0.756 52.796 52.037 0.004 0.000 0.786 7 A CB -0.613 18.453 19.000 0.110 0.000 0.804 7 A HN 0.377 nan 8.150 nan 0.000 0.479 8 I N 0.012 120.563 120.570 -0.031 0.000 2.429 8 I HA -0.130 4.040 4.170 -0.000 0.000 0.247 8 I C 2.695 178.732 176.117 -0.134 0.000 1.099 8 I CA 1.645 62.903 61.300 -0.071 0.000 1.422 8 I CB -0.574 37.410 38.000 -0.027 0.000 1.112 8 I HN 0.341 nan 8.210 nan 0.000 0.430 9 S N 0.788 116.417 115.700 -0.118 0.000 2.419 9 S HA -0.207 4.263 4.470 -0.000 0.000 0.235 9 S C 2.200 176.671 174.600 -0.215 0.000 1.019 9 S CA 1.018 59.138 58.200 -0.133 0.000 0.982 9 S CB -0.578 62.562 63.200 -0.101 0.000 0.789 9 S HN 0.368 nan 8.310 nan 0.000 0.490 10 R N 0.491 120.817 120.500 -0.289 0.000 2.090 10 R HA 0.226 4.565 4.340 -0.000 0.000 0.228 10 R C 2.235 177.966 176.300 -0.949 0.000 1.110 10 R CA 1.054 56.821 56.100 -0.555 0.000 0.973 10 R CB -0.326 29.690 30.300 -0.473 0.000 0.869 10 R HN 0.442 nan 8.270 nan 0.000 0.440 11 L N 0.150 121.033 121.223 -0.568 0.000 2.072 11 L HA -0.129 4.211 4.340 -0.000 0.000 0.205 11 L C 2.232 178.964 176.870 -0.230 0.000 1.079 11 L CA 1.053 55.662 54.840 -0.386 0.000 0.752 11 L CB -0.270 41.652 42.059 -0.228 0.000 0.906 11 L HN 0.198 nan 8.230 nan 0.000 0.436 12 I N -0.605 119.847 120.570 -0.196 0.000 2.226 12 I HA -0.281 3.889 4.170 -0.000 0.000 0.245 12 I C 2.515 178.571 176.117 -0.101 0.000 1.100 12 I CA 1.460 62.692 61.300 -0.113 0.000 1.374 12 I CB -0.590 37.351 38.000 -0.097 0.000 1.057 12 I HN 0.244 nan 8.210 nan 0.000 0.413 13 T N 0.123 114.579 114.554 -0.164 0.000 2.708 13 T HA -0.190 4.160 4.350 -0.000 0.000 0.266 13 T C 1.815 176.523 174.700 0.013 0.000 1.037 13 T CA 1.489 63.528 62.100 -0.102 0.000 1.146 13 T CB -0.318 68.463 68.868 -0.146 0.000 0.865 13 T HN 0.189 nan 8.240 nan 0.000 0.435 14 Y N 0.891 121.160 120.300 -0.050 0.000 2.207 14 Y HA -0.013 4.537 4.550 -0.000 0.000 0.287 14 Y C 2.188 178.052 175.900 -0.060 0.000 1.156 14 Y CA -0.147 57.915 58.100 -0.063 0.000 1.182 14 Y CB -1.243 37.165 38.460 -0.087 0.000 0.979 14 Y HN 0.134 nan 8.280 nan 0.000 0.521 15 L N 0.236 121.519 121.223 0.101 0.000 2.017 15 L HA -0.145 4.195 4.340 -0.000 0.000 0.208 15 L C 2.629 179.516 176.870 0.028 0.000 1.073 15 L CA 1.655 56.520 54.840 0.041 0.000 0.745 15 L CB -0.684 41.382 42.059 0.013 0.000 0.894 15 L HN 0.038 nan 8.230 nan 0.000 0.432 16 R N -0.351 120.162 120.500 0.022 0.000 2.097 16 R HA -0.210 4.130 4.340 -0.000 0.000 0.236 16 R C 2.201 178.514 176.300 0.021 0.000 1.135 16 R CA 2.234 58.343 56.100 0.015 0.000 0.934 16 R CB -0.438 29.866 30.300 0.007 0.000 0.846 16 R HN 0.365 nan 8.270 nan 0.000 0.431 17 I N 1.247 121.839 120.570 0.036 0.000 2.315 17 I HA -0.290 3.880 4.170 -0.000 0.000 0.251 17 I C 2.264 178.392 176.117 0.019 0.000 1.125 17 I CA 1.380 62.699 61.300 0.033 0.000 1.392 17 I CB -0.887 37.146 38.000 0.054 0.000 1.065 17 I HN 0.320 nan 8.210 nan 0.000 0.424 18 L N -0.242 120.991 121.223 0.017 0.000 2.341 18 L HA -0.051 4.288 4.340 -0.000 0.000 0.214 18 L C 2.161 179.032 176.870 0.002 0.000 1.115 18 L CA 0.541 55.382 54.840 0.002 0.000 0.820 18 L CB -0.228 41.826 42.059 -0.007 0.000 0.944 18 L HN 0.231 nan 8.230 nan 0.000 0.452 19 E N -0.004 120.200 120.200 0.007 0.000 2.435 19 E HA -0.147 4.203 4.350 -0.000 0.000 0.195 19 E C 1.573 178.177 176.600 0.006 0.000 1.029 19 E CA 0.664 57.067 56.400 0.005 0.000 0.865 19 E CB 0.322 30.026 29.700 0.006 0.000 0.833 19 E HN 0.618 nan 8.360 nan 0.000 0.510 20 E N 0.680 120.885 120.200 0.008 0.000 2.201 20 E HA -0.023 4.327 4.350 -0.000 0.000 0.193 20 E C 2.135 178.741 176.600 0.010 0.000 0.957 20 E CA -0.016 56.389 56.400 0.009 0.000 0.858 20 E CB -0.399 29.307 29.700 0.009 0.000 0.816 20 E HN 0.134 nan 8.360 nan 0.000 0.475 21 L N 1.141 122.371 121.223 0.010 0.000 2.353 21 L HA -0.112 4.228 4.340 -0.000 0.000 0.220 21 L C 2.312 179.190 176.870 0.013 0.000 1.133 21 L CA 1.467 56.315 54.840 0.013 0.000 0.798 21 L CB 0.066 42.132 42.059 0.011 0.000 0.922 21 L HN 0.277 nan 8.230 nan 0.000 0.445 22 E N -1.455 118.749 120.200 0.007 0.000 2.434 22 E HA 0.001 4.351 4.350 -0.000 0.000 0.207 22 E C 2.048 178.653 176.600 0.008 0.000 0.929 22 E CA 0.615 57.018 56.400 0.005 0.000 1.001 22 E CB 0.214 29.909 29.700 -0.007 0.000 1.016 22 E HN 0.441 nan 8.360 nan 0.000 0.502 23 A N 1.737 124.562 122.820 0.008 0.000 1.972 23 A HA -0.212 4.108 4.320 -0.000 0.000 0.219 23 A C 1.996 179.587 177.584 0.012 0.000 1.169 23 A CA 1.594 53.636 52.037 0.009 0.000 0.635 23 A CB -0.453 18.553 19.000 0.009 0.000 0.810 23 A HN 0.445 nan 8.150 nan 0.000 0.446 24 Q N -0.708 119.100 119.800 0.014 0.000 2.212 24 Q HA 0.401 4.741 4.340 -0.000 0.000 0.213 24 Q C 0.577 176.590 176.000 0.021 0.000 0.874 24 Q CA 0.030 55.843 55.803 0.016 0.000 0.965 24 Q CB -0.680 28.067 28.738 0.015 0.000 1.074 24 Q HN 0.679 nan 8.270 nan 0.000 0.473 25 G N 0.943 109.757 108.800 0.022 0.000 2.256 25 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.218 25 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.218 25 G C -0.254 174.673 174.900 0.045 0.000 0.485 25 G CA 0.266 45.385 45.100 0.031 0.000 1.003 25 G HN 0.349 nan 8.290 nan 0.000 0.360 26 V N 4.771 124.714 119.914 0.049 0.000 2.405 26 V HA 0.166 4.286 4.120 -0.000 0.000 0.253 26 V C 1.463 177.618 176.094 0.101 0.000 0.963 26 V CA -0.056 62.284 62.300 0.068 0.000 1.003 26 V CB 0.612 32.464 31.823 0.048 0.000 1.251 26 V HN 0.897 nan 8.190 nan 0.000 0.520 27 H N 2.954 122.037 119.070 0.021 0.000 2.391 27 H HA -0.213 4.343 4.556 -0.000 0.000 0.283 27 H C 0.833 176.181 175.328 0.033 0.000 1.132 27 H CA 2.172 58.235 56.048 0.025 0.000 1.154 27 H CB 0.433 30.207 29.762 0.020 0.000 1.351 27 H HN 0.508 nan 8.280 nan 0.000 0.474 28 R N -0.917 119.741 120.500 0.263 0.000 2.807 28 R HA 0.458 4.798 4.340 -0.000 0.000 0.276 28 R C -0.506 175.867 176.300 0.122 0.000 0.979 28 R CA -0.320 55.903 56.100 0.205 0.000 0.928 28 R CB 2.436 32.869 30.300 0.222 0.000 1.191 28 R HN 0.102 nan 8.270 nan 0.000 0.471 29 T N -0.820 113.811 114.554 0.128 0.000 2.754 29 T HA 0.563 4.912 4.350 -0.000 0.000 0.296 29 T C -1.511 173.293 174.700 0.173 0.000 1.205 29 T CA -0.494 61.678 62.100 0.120 0.000 1.009 29 T CB 1.892 70.817 68.868 0.094 0.000 1.368 29 T HN 0.405 nan 8.240 nan 0.000 0.509 30 S N -0.372 115.425 115.700 0.161 0.000 2.533 30 S HA 0.452 4.922 4.470 -0.000 0.000 0.271 30 S C 1.310 176.011 174.600 0.168 0.000 1.143 30 S CA 0.202 58.517 58.200 0.192 0.000 0.891 30 S CB 1.336 64.583 63.200 0.078 0.000 1.105 30 S HN 1.141 nan 8.310 nan 0.000 0.468 31 S N 3.095 118.951 115.700 0.259 0.000 2.422 31 S HA -0.284 4.186 4.470 -0.000 0.000 0.241 31 S C 1.239 175.860 174.600 0.035 0.000 1.076 31 S CA 2.313 60.581 58.200 0.113 0.000 1.066 31 S CB -0.824 62.462 63.200 0.143 0.000 0.890 31 S HN 0.773 nan 8.310 nan 0.000 0.465 32 E N 1.391 121.622 120.200 0.052 0.000 2.028 32 E HA -0.111 4.239 4.350 -0.000 0.000 0.191 32 E C 2.317 178.932 176.600 0.024 0.000 0.988 32 E CA 1.427 57.849 56.400 0.036 0.000 0.799 32 E CB -0.516 29.206 29.700 0.036 0.000 0.755 32 E HN 0.819 nan 8.360 nan 0.000 0.447 33 Q N 0.497 120.313 119.800 0.027 0.000 2.030 33 Q HA -0.191 4.149 4.340 -0.000 0.000 0.204 33 Q C 2.136 178.136 176.000 -0.000 0.000 0.986 33 Q CA 1.432 57.246 55.803 0.018 0.000 0.843 33 Q CB -0.197 28.558 28.738 0.028 0.000 0.904 33 Q HN 0.260 nan 8.270 nan 0.000 0.420 34 L N -0.170 121.036 121.223 -0.029 0.000 1.956 34 L HA -0.207 4.133 4.340 -0.000 0.000 0.216 34 L C 2.524 179.359 176.870 -0.059 0.000 1.073 34 L CA 1.498 56.282 54.840 -0.094 0.000 0.762 34 L CB -1.042 40.869 42.059 -0.247 0.000 0.889 34 L HN 0.485 nan 8.230 nan 0.000 0.433 35 G N -1.337 107.429 108.800 -0.057 0.000 2.470 35 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.220 35 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.220 35 G C 1.527 176.451 174.900 0.040 0.000 1.121 35 G CA 0.301 45.410 45.100 0.016 0.000 0.766 35 G HN 0.251 nan 8.290 nan 0.000 0.553 36 E N 0.519 120.733 120.200 0.024 0.000 2.028 36 E HA -0.042 4.308 4.350 -0.000 0.000 0.191 36 E C 2.679 179.292 176.600 0.022 0.000 0.988 36 E CA 0.724 57.138 56.400 0.024 0.000 0.799 36 E CB -0.288 29.423 29.700 0.018 0.000 0.755 36 E HN 0.486 nan 8.360 nan 0.000 0.447 37 L N -0.177 121.059 121.223 0.022 0.000 2.217 37 L HA -0.022 4.318 4.340 -0.000 0.000 0.211 37 L C 2.403 179.296 176.870 0.038 0.000 1.107 37 L CA 0.951 55.804 54.840 0.022 0.000 0.783 37 L CB -0.347 41.724 42.059 0.020 0.000 0.919 37 L HN 0.011 nan 8.230 nan 0.000 0.442 38 A N -1.323 121.540 122.820 0.072 0.000 2.072 38 A HA -0.041 4.279 4.320 -0.000 0.000 0.216 38 A C 1.176 178.806 177.584 0.076 0.000 1.156 38 A CA 0.181 52.286 52.037 0.114 0.000 0.701 38 A CB 0.022 19.186 19.000 0.274 0.000 0.816 38 A HN 0.493 nan 8.150 nan 0.000 0.458 39 Q N -1.400 118.436 119.800 0.059 0.000 2.451 39 Q HA -0.117 4.223 4.340 -0.000 0.000 0.284 39 Q C -0.790 175.247 176.000 0.061 0.000 1.326 39 Q CA 0.599 56.427 55.803 0.042 0.000 0.762 39 Q CB -2.353 26.395 28.738 0.016 0.000 1.160 39 Q HN 1.189 nan 8.270 nan 0.000 0.419 40 V N -3.146 116.820 119.914 0.086 0.000 2.817 40 V HA 0.652 4.771 4.120 -0.000 0.000 0.303 40 V C 0.546 176.702 176.094 0.102 0.000 1.151 40 V CA -0.370 61.991 62.300 0.102 0.000 0.929 40 V CB 1.737 33.646 31.823 0.144 0.000 1.030 40 V HN 0.351 nan 8.190 nan 0.000 0.427 41 T N 1.568 116.191 114.554 0.115 0.000 2.902 41 T HA 0.217 4.567 4.350 -0.000 0.000 0.317 41 T C 1.516 176.291 174.700 0.125 0.000 1.064 41 T CA 0.651 62.833 62.100 0.136 0.000 1.130 41 T CB 0.706 69.701 68.868 0.212 0.000 1.073 41 T HN 2.017 nan 8.240 nan 0.000 0.524 42 A N 2.746 125.636 122.820 0.116 0.000 2.015 42 A HA 0.071 4.391 4.320 -0.000 0.000 0.219 42 A C 1.769 179.421 177.584 0.115 0.000 1.163 42 A CA 1.351 53.439 52.037 0.086 0.000 0.646 42 A CB -0.979 18.070 19.000 0.082 0.000 0.806 42 A HN 0.979 nan 8.150 nan 0.000 0.448 43 F N 0.755 120.722 119.950 0.028 0.000 2.069 43 F HA -0.239 4.288 4.527 -0.000 0.000 0.298 43 F C 2.262 178.089 175.800 0.044 0.000 1.113 43 F CA 2.390 60.408 58.000 0.030 0.000 1.214 43 F CB -0.645 38.369 39.000 0.023 0.000 0.978 43 F HN 0.357 nan 8.300 nan 0.000 0.474 44 Q N -0.083 119.558 119.800 -0.265 0.000 2.167 44 Q HA -0.110 4.230 4.340 -0.000 0.000 0.202 44 Q C 2.137 178.058 176.000 -0.132 0.000 0.970 44 Q CA 1.548 57.146 55.803 -0.342 0.000 0.855 44 Q CB -0.116 28.594 28.738 -0.046 0.000 0.911 44 Q HN 0.404 nan 8.270 nan 0.000 0.438 45 V N 0.933 120.810 119.914 -0.062 0.000 2.343 45 V HA -0.281 3.839 4.120 -0.000 0.000 0.247 45 V C 2.172 178.191 176.094 -0.126 0.000 1.051 45 V CA 2.094 64.307 62.300 -0.145 0.000 1.036 45 V CB -0.448 31.190 31.823 -0.308 0.000 0.654 45 V HN 0.369 nan 8.190 nan 0.000 0.451 46 R N -0.092 120.359 120.500 -0.082 0.000 2.119 46 R HA -0.080 4.260 4.340 -0.000 0.000 0.222 46 R C 2.309 178.591 176.300 -0.029 0.000 1.088 46 R CA 0.925 57.024 56.100 -0.002 0.000 0.984 46 R CB -0.274 30.048 30.300 0.036 0.000 0.884 46 R HN 0.352 nan 8.270 nan 0.000 0.447 47 K N 1.368 121.653 120.400 -0.192 0.000 2.113 47 K HA -0.177 4.143 4.320 -0.000 0.000 0.208 47 K C 1.198 177.797 176.600 -0.001 0.000 1.047 47 K CA 1.966 58.117 56.287 -0.225 0.000 0.928 47 K CB 0.022 32.195 32.500 -0.544 0.000 0.716 47 K HN 0.054 nan 8.250 nan 0.000 0.446 48 D N -0.036 120.415 120.400 0.085 0.000 2.120 48 D HA -0.079 4.561 4.640 -0.000 0.000 0.202 48 D C 1.937 178.490 176.300 0.422 0.000 0.972 48 D CA 0.941 55.116 54.000 0.292 0.000 0.837 48 D CB -0.197 40.809 40.800 0.344 0.000 0.989 48 D HN 0.176 nan 8.370 nan 0.000 0.469 49 L N 1.205 122.591 121.223 0.271 0.000 2.017 49 L HA -0.165 4.175 4.340 -0.000 0.000 0.208 49 L C 2.522 179.607 176.870 0.358 0.000 1.073 49 L CA 1.547 56.545 54.840 0.263 0.000 0.745 49 L CB -0.622 41.498 42.059 0.102 0.000 0.894 49 L HN 0.098 nan 8.230 nan 0.000 0.432 50 S N -1.225 114.680 115.700 0.340 0.000 2.428 50 S HA -0.242 4.228 4.470 -0.000 0.000 0.230 50 S C 1.985 176.795 174.600 0.350 0.000 1.014 50 S CA 0.547 59.007 58.200 0.435 0.000 0.957 50 S CB -0.789 62.578 63.200 0.279 0.000 0.784 50 S HN 0.446 nan 8.310 nan 0.000 0.499 51 Y N 1.645 122.033 120.300 0.147 0.000 2.483 51 Y HA 0.146 4.696 4.550 -0.000 0.000 0.291 51 Y C 0.449 176.200 175.900 -0.248 0.000 1.143 51 Y CA -0.018 58.059 58.100 -0.038 0.000 1.289 51 Y CB -0.367 38.066 38.460 -0.045 0.000 0.983 51 Y HN 0.333 nan 8.280 nan 0.000 0.556 52 F N -0.728 119.242 119.950 0.034 0.000 2.805 52 F HA 0.380 4.907 4.527 -0.000 0.000 0.317 52 F C 1.460 177.238 175.800 -0.037 0.000 1.146 52 F CA 0.029 57.990 58.000 -0.066 0.000 1.265 52 F CB 0.577 39.568 39.000 -0.014 0.000 0.992 52 F HN -0.026 nan 8.300 nan 0.000 0.511 53 G N 0.468 109.312 108.800 0.073 0.000 2.233 53 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.270 53 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.270 53 G C 0.392 175.241 174.900 -0.085 0.000 1.011 53 G CA 0.607 45.636 45.100 -0.119 0.000 0.762 53 G HN 0.287 nan 8.290 nan 0.000 0.511 54 S N 0.522 116.316 115.700 0.157 0.000 3.315 54 S HA 0.478 4.948 4.470 -0.000 0.000 0.195 54 S C 0.537 175.389 174.600 0.419 0.000 1.394 54 S CA -0.608 57.713 58.200 0.202 0.000 0.983 54 S CB 0.012 63.315 63.200 0.172 0.000 1.370 54 S HN 0.427 nan 8.310 nan 0.000 0.491 62 Y N 0.239 120.552 120.300 0.022 0.000 2.512 62 Y HA 0.646 5.196 4.550 -0.000 0.000 0.348 62 Y C -0.031 175.882 175.900 0.022 0.000 0.990 62 Y CA -0.826 57.288 58.100 0.022 0.000 1.033 62 Y CB 2.302 40.765 38.460 0.005 0.000 1.259 62 Y HN 0.267 nan 8.280 nan 0.000 0.461 63 T N 2.712 117.363 114.554 0.161 0.000 2.739 63 T HA 0.138 4.488 4.350 -0.000 0.000 0.298 63 T C 1.367 176.063 174.700 -0.007 0.000 0.929 63 T CA -0.271 61.855 62.100 0.044 0.000 1.014 63 T CB 0.476 69.340 68.868 -0.007 0.000 0.914 63 T HN 0.642 nan 8.240 nan 0.000 0.509 64 V N 6.640 126.542 119.914 -0.021 0.000 2.265 64 V HA -0.265 3.855 4.120 -0.000 0.000 0.260 64 V C 0.074 176.140 176.094 -0.046 0.000 1.084 64 V CA 2.230 64.512 62.300 -0.029 0.000 1.086 64 V CB -1.335 30.466 31.823 -0.036 0.000 0.704 64 V HN 0.721 nan 8.190 nan 0.000 0.457 65 P HA -0.044 nan 4.420 nan 0.000 0.217 65 P C 1.888 179.173 177.300 -0.026 0.000 1.154 65 P CA 1.378 64.441 63.100 -0.062 0.000 0.841 65 P CB -0.074 31.570 31.700 -0.094 0.000 0.788 66 V N 0.541 120.440 119.914 -0.025 0.000 2.392 66 V HA -0.202 3.918 4.120 -0.000 0.000 0.249 66 V C 2.686 178.806 176.094 0.044 0.000 1.059 66 V CA 1.487 63.797 62.300 0.018 0.000 1.051 66 V CB -1.075 30.767 31.823 0.032 0.000 0.658 66 V HN 0.071 nan 8.190 nan 0.000 0.455 67 L N -0.588 120.660 121.223 0.042 0.000 2.270 67 L HA -0.062 4.278 4.340 -0.000 0.000 0.210 67 L C 2.486 179.363 176.870 0.012 0.000 1.104 67 L CA 1.237 56.097 54.840 0.032 0.000 0.804 67 L CB -0.238 41.816 42.059 -0.009 0.000 0.937 67 L HN 0.319 nan 8.230 nan 0.000 0.450 68 K N -0.047 120.357 120.400 0.007 0.000 2.001 68 K HA -0.219 4.101 4.320 -0.000 0.000 0.208 68 K C 2.323 178.935 176.600 0.021 0.000 1.048 68 K CA 0.969 57.258 56.287 0.004 0.000 0.932 68 K CB -0.109 32.387 32.500 -0.006 0.000 0.715 68 K HN 0.112 nan 8.250 nan 0.000 0.437 69 R N 1.112 121.636 120.500 0.041 0.000 2.091 69 R HA -0.173 4.167 4.340 -0.000 0.000 0.238 69 R C 1.863 178.285 176.300 0.202 0.000 1.136 69 R CA 1.997 58.151 56.100 0.090 0.000 0.959 69 R CB -0.155 30.209 30.300 0.107 0.000 0.856 69 R HN 0.398 nan 8.270 nan 0.000 0.437 70 E N 0.193 120.481 120.200 0.147 0.000 2.031 70 E HA -0.209 4.141 4.350 -0.000 0.000 0.193 70 E C 2.016 178.686 176.600 0.117 0.000 0.994 70 E CA 0.995 57.483 56.400 0.148 0.000 0.800 70 E CB -0.200 29.547 29.700 0.078 0.000 0.752 70 E HN 0.114 nan 8.360 nan 0.000 0.447 71 L N 1.448 122.700 121.223 0.050 0.000 2.079 71 L HA -0.182 4.157 4.340 -0.000 0.000 0.210 71 L C 2.160 179.026 176.870 -0.008 0.000 1.081 71 L CA 1.574 56.414 54.840 0.000 0.000 0.752 71 L CB -0.283 41.774 42.059 -0.004 0.000 0.896 71 L HN 0.000 nan 8.230 nan 0.000 0.433 72 R N -1.059 119.440 120.500 -0.003 0.000 2.081 72 R HA -0.161 4.179 4.340 -0.000 0.000 0.235 72 R C 2.168 178.405 176.300 -0.104 0.000 1.131 72 R CA 1.710 57.768 56.100 -0.071 0.000 0.960 72 R CB -1.029 29.187 30.300 -0.140 0.000 0.856 72 R HN 0.527 nan 8.270 nan 0.000 0.436 73 H N 0.348 119.410 119.070 -0.013 0.000 2.333 73 H HA 0.055 4.611 4.556 -0.000 0.000 0.302 73 H C 2.172 177.501 175.328 0.001 0.000 1.075 73 H CA 1.427 57.471 56.048 -0.006 0.000 1.348 73 H CB -0.213 29.544 29.762 -0.008 0.000 1.393 73 H HN 0.043 nan 8.280 nan 0.000 0.509 74 I N 0.410 121.035 120.570 0.091 0.000 2.087 74 I HA -0.309 3.861 4.170 -0.000 0.000 0.240 74 I C 1.600 177.696 176.117 -0.034 0.000 1.054 74 I CA 1.526 62.809 61.300 -0.029 0.000 1.311 74 I CB -0.285 37.556 38.000 -0.265 0.000 1.024 74 I HN 0.216 nan 8.210 nan 0.000 0.402 75 L N 0.544 121.741 121.223 -0.043 0.000 2.610 75 L HA 0.106 4.446 4.340 -0.000 0.000 0.232 75 L C 1.380 178.313 176.870 0.105 0.000 1.149 75 L CA 0.423 55.265 54.840 0.003 0.000 0.872 75 L CB -0.776 41.273 42.059 -0.016 0.000 0.992 75 L HN 0.546 nan 8.230 nan 0.000 0.447 76 G N 0.716 109.582 108.800 0.110 0.000 2.305 76 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.287 76 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.287 76 G C 0.665 175.676 174.900 0.184 0.000 1.036 76 G CA 0.277 45.482 45.100 0.174 0.000 0.887 76 G HN 0.398 nan 8.290 nan 0.000 0.505 77 L N -0.977 120.272 121.223 0.044 0.000 2.509 77 L HA 0.147 4.487 4.340 -0.000 0.000 0.222 77 L C 1.767 178.559 176.870 -0.131 0.000 1.123 77 L CA 0.159 54.999 54.840 -0.000 0.000 0.856 77 L CB -0.087 41.985 42.059 0.022 0.000 0.985 77 L HN 0.153 nan 8.230 nan 0.000 0.456 78 N N 0.958 119.528 118.700 -0.215 0.000 2.362 78 N HA 0.002 4.742 4.740 -0.000 0.000 0.211 78 N C 1.352 176.698 175.510 -0.272 0.000 1.170 78 N CA 0.208 53.095 53.050 -0.272 0.000 0.828 78 N CB 0.252 38.472 38.487 -0.446 0.000 1.034 78 N HN 0.495 nan 8.380 nan 0.000 0.475 79 R N -0.293 119.993 120.500 -0.356 0.000 2.469 79 R HA 0.178 4.517 4.340 -0.000 0.000 0.250 79 R C -0.237 175.783 176.300 -0.466 0.000 0.909 79 R CA -0.237 55.600 56.100 -0.439 0.000 1.050 79 R CB 0.234 30.168 30.300 -0.609 0.000 1.256 79 R HN -0.195 nan 8.270 nan 0.000 0.550 80 K N 1.120 121.259 120.400 -0.436 0.000 5.422 80 K HA -0.152 4.168 4.320 -0.000 0.000 0.441 80 K C -1.640 174.786 176.600 -0.289 0.000 1.132 80 K CA 0.441 56.555 56.287 -0.289 0.000 1.304 80 K CB -1.604 30.792 32.500 -0.173 0.000 1.710 80 K HN 0.335 nan 8.250 nan 0.000 0.405 81 W N 1.707 122.857 121.300 -0.249 0.000 2.161 81 W HA 0.483 5.143 4.660 -0.000 0.000 0.344 81 W C 1.530 178.032 176.519 -0.028 0.000 1.262 81 W CA 0.449 57.720 57.345 -0.124 0.000 1.270 81 W CB 0.797 30.189 29.460 -0.114 0.000 1.126 81 W HN 0.606 nan 8.180 nan 0.000 0.598 82 G N 1.812 110.766 108.800 0.257 0.000 2.343 82 G HA2 0.658 4.618 3.960 -0.000 0.000 0.319 82 G HA3 0.658 4.618 3.960 -0.000 0.000 0.319 82 G C -1.035 173.974 174.900 0.183 0.000 1.126 82 G CA -0.715 44.480 45.100 0.159 0.000 0.889 82 G HN 0.411 nan 8.290 nan 0.000 0.457 83 L N 0.502 121.801 121.223 0.126 0.000 2.299 83 L HA 0.821 5.161 4.340 -0.000 0.000 0.268 83 L C 0.180 177.027 176.870 -0.039 0.000 1.012 83 L CA -0.970 53.925 54.840 0.093 0.000 0.816 83 L CB 2.121 44.264 42.059 0.139 0.000 1.355 83 L HN 0.766 nan 8.230 nan 0.000 0.457 84 C N -0.490 118.778 119.300 -0.053 0.000 3.283 84 C HA 0.613 5.073 4.460 -0.000 0.000 0.359 84 C C -1.038 173.915 174.990 -0.061 0.000 1.160 84 C CA -0.914 58.036 59.018 -0.113 0.000 1.232 84 C CB 0.219 28.047 27.740 0.148 0.000 1.571 84 C HN 0.655 nan 8.230 nan 0.000 0.522 85 I N 2.314 122.815 120.570 -0.115 0.000 2.378 85 I HA 0.555 4.725 4.170 -0.000 0.000 0.291 85 I C -0.371 175.812 176.117 0.110 0.000 0.992 85 I CA -0.629 60.668 61.300 -0.005 0.000 1.154 85 I CB 1.931 39.928 38.000 -0.004 0.000 1.315 85 I HN 0.583 nan 8.210 nan 0.000 0.448 86 V N 6.065 126.034 119.914 0.092 0.000 2.293 86 V HA 0.851 4.971 4.120 -0.000 0.000 0.275 86 V C 0.473 176.598 176.094 0.052 0.000 1.021 86 V CA -0.052 62.315 62.300 0.112 0.000 0.815 86 V CB 0.338 32.196 31.823 0.058 0.000 1.025 86 V HN 1.094 nan 8.190 nan 0.000 0.448 90 R N -0.567 119.921 120.500 -0.021 0.000 2.073 90 R HA 0.133 4.472 4.340 -0.000 0.000 0.234 90 R C 2.612 178.894 176.300 -0.030 0.000 1.134 90 R CA 1.390 57.476 56.100 -0.023 0.000 0.952 90 R CB -0.461 29.827 30.300 -0.021 0.000 0.850 90 R HN 0.328 nan 8.270 nan 0.000 0.433 91 L N 0.115 121.313 121.223 -0.041 0.000 1.994 91 L HA -0.109 4.231 4.340 -0.000 0.000 0.208 91 L C 2.386 179.207 176.870 -0.081 0.000 1.071 91 L CA 1.727 56.527 54.840 -0.067 0.000 0.745 91 L CB -0.787 41.215 42.059 -0.095 0.000 0.892 91 L HN 0.372 nan 8.230 nan 0.000 0.431 92 G N -1.288 107.463 108.800 -0.082 0.000 2.442 92 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.219 92 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.219 92 G C 1.609 176.521 174.900 0.020 0.000 1.141 92 G CA 0.999 46.071 45.100 -0.046 0.000 0.763 92 G HN 0.452 nan 8.290 nan 0.000 0.554 93 S N 1.067 116.768 115.700 0.002 0.000 2.345 93 S HA 0.011 4.481 4.470 -0.000 0.000 0.220 93 S C 2.827 177.438 174.600 0.018 0.000 1.031 93 S CA 1.219 59.417 58.200 -0.003 0.000 0.996 93 S CB -0.487 62.699 63.200 -0.024 0.000 0.882 93 S HN 0.592 nan 8.310 nan 0.000 0.445 94 A N 1.306 124.135 122.820 0.015 0.000 1.902 94 A HA -0.007 4.313 4.320 -0.000 0.000 0.217 94 A C 2.153 179.797 177.584 0.101 0.000 1.181 94 A CA 1.146 53.203 52.037 0.034 0.000 0.623 94 A CB -0.760 18.240 19.000 0.000 0.000 0.818 94 A HN 0.435 nan 8.150 nan 0.000 0.443 95 L N -0.835 120.452 121.223 0.107 0.000 2.046 95 L HA -0.201 4.139 4.340 -0.000 0.000 0.208 95 L C 3.092 180.160 176.870 0.330 0.000 1.077 95 L CA 0.987 55.970 54.840 0.239 0.000 0.747 95 L CB -0.455 41.692 42.059 0.147 0.000 0.896 95 L HN 0.453 nan 8.230 nan 0.000 0.432 96 A N -0.360 122.583 122.820 0.204 0.000 1.986 96 A HA -0.258 4.062 4.320 -0.000 0.000 0.220 96 A C 1.900 179.577 177.584 0.154 0.000 1.171 96 A CA 2.164 54.322 52.037 0.201 0.000 0.640 96 A CB -0.442 18.658 19.000 0.166 0.000 0.811 96 A HN 0.419 nan 8.150 nan 0.000 0.451 97 D N -1.972 118.521 120.400 0.154 0.000 2.149 97 D HA -0.033 4.607 4.640 -0.000 0.000 0.206 97 D C 0.473 176.919 176.300 0.243 0.000 0.967 97 D CA 0.314 54.400 54.000 0.143 0.000 0.848 97 D CB -0.544 40.314 40.800 0.097 0.000 0.998 97 D HN 0.401 nan 8.370 nan 0.000 0.474 98 Y N 4.231 124.626 120.300 0.158 0.000 2.867 98 Y HA -0.101 4.449 4.550 -0.000 0.000 0.367 98 Y C -1.412 174.628 175.900 0.234 0.000 1.310 98 Y CA -1.583 56.617 58.100 0.166 0.000 1.655 98 Y CB 0.394 38.951 38.460 0.162 0.000 1.181 98 Y HN 0.009 nan 8.280 nan 0.000 0.533 99 P HA -0.049 nan 4.420 nan 0.000 0.239 99 P C 1.359 178.438 177.300 -0.368 0.000 1.184 99 P CA 1.272 64.301 63.100 -0.118 0.000 0.760 99 P CB -0.073 31.607 31.700 -0.034 0.000 0.884 100 G N 0.235 108.333 108.800 -1.170 0.000 2.499 100 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.221 100 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.221 100 G C 0.376 174.982 174.900 -0.490 0.000 1.109 100 G CA -0.028 44.435 45.100 -1.061 0.000 0.749 100 G HN 0.211 nan 8.290 nan 0.000 0.568 101 F N 1.783 121.588 119.950 -0.242 0.000 2.533 101 F HA 0.430 4.957 4.527 -0.000 0.000 0.378 101 F C 1.445 177.259 175.800 0.024 0.000 1.070 101 F CA -0.185 57.795 58.000 -0.033 0.000 1.172 101 F CB 0.548 39.566 39.000 0.030 0.000 1.085 101 F HN 0.086 nan 8.300 nan 0.000 0.552 102 G N 2.547 111.487 108.800 0.232 0.000 2.546 102 G HA2 0.232 4.192 3.960 -0.000 0.000 0.239 102 G HA3 0.232 4.192 3.960 -0.000 0.000 0.239 102 G C 0.080 175.090 174.900 0.184 0.000 1.476 102 G CA -0.482 44.723 45.100 0.175 0.000 1.064 102 G HN 0.600 nan 8.290 nan 0.000 0.561 103 E N -0.411 119.857 120.200 0.112 0.000 2.394 103 E HA 0.282 4.632 4.350 -0.000 0.000 0.191 103 E C 1.000 177.610 176.600 0.017 0.000 1.044 103 E CA 0.031 56.468 56.400 0.061 0.000 0.939 103 E CB 0.898 30.612 29.700 0.023 0.000 1.089 103 E HN 0.147 nan 8.360 nan 0.000 0.456 104 S N -0.358 115.366 115.700 0.041 0.000 2.578 104 S HA 0.327 4.797 4.470 -0.000 0.000 0.228 104 S C -0.478 173.826 174.600 -0.494 0.000 1.022 104 S CA -0.378 57.705 58.200 -0.196 0.000 0.967 104 S CB 0.273 63.365 63.200 -0.181 0.000 0.914 104 S HN 0.193 nan 8.310 nan 0.000 0.515 105 F N 1.786 121.873 119.950 0.229 0.000 2.941 105 F HA 0.375 4.902 4.527 -0.000 0.000 0.359 105 F C -0.314 175.617 175.800 0.219 0.000 1.231 105 F CA -0.840 57.328 58.000 0.280 0.000 1.089 105 F CB 1.179 40.369 39.000 0.317 0.000 1.407 105 F HN -0.064 nan 8.300 nan 0.000 0.538 106 E N 4.484 124.828 120.200 0.239 0.000 2.113 106 E HA 0.464 4.814 4.350 -0.000 0.000 0.273 106 E C -0.851 175.758 176.600 0.014 0.000 0.924 106 E CA -0.590 55.874 56.400 0.107 0.000 0.764 106 E CB 1.012 30.747 29.700 0.058 0.000 1.104 106 E HN 0.622 nan 8.360 nan 0.000 0.406 107 L N 5.381 126.529 121.223 -0.125 0.000 2.513 107 L HA 0.133 4.473 4.340 -0.000 0.000 0.272 107 L C 1.120 177.882 176.870 -0.180 0.000 1.187 107 L CA 0.453 55.130 54.840 -0.272 0.000 0.895 107 L CB 0.282 42.091 42.059 -0.417 0.000 1.147 107 L HN 0.632 nan 8.230 nan 0.000 0.483 108 R N 2.566 122.943 120.500 -0.205 0.000 2.569 108 R HA 0.336 4.676 4.340 -0.000 0.000 0.422 108 R C 0.047 176.271 176.300 -0.127 0.000 0.980 108 R CA -0.193 55.849 56.100 -0.098 0.000 1.164 108 R CB 1.408 31.700 30.300 -0.013 0.000 1.520 108 R HN 0.772 nan 8.270 nan 0.000 0.567 109 G N 0.886 109.443 108.800 -0.406 0.000 2.633 109 G HA2 0.475 4.435 3.960 -0.000 0.000 0.299 109 G HA3 0.475 4.435 3.960 -0.000 0.000 0.299 109 G C -1.675 172.653 174.900 -0.954 0.000 1.501 109 G CA -0.609 44.218 45.100 -0.454 0.000 0.887 109 G HN 0.004 nan 8.290 nan 0.000 0.561 110 F N 0.712 120.235 119.950 -0.713 0.000 2.536 110 F HA 0.716 5.243 4.527 -0.000 0.000 0.322 110 F C -0.672 174.687 175.800 -0.734 0.000 1.144 110 F CA -0.958 56.768 58.000 -0.457 0.000 0.924 110 F CB 2.041 40.879 39.000 -0.270 0.000 1.181 110 F HN 0.322 nan 8.300 nan 0.000 0.438 111 F N 1.627 121.619 119.950 0.070 0.000 2.546 111 F HA 0.621 5.148 4.527 -0.000 0.000 0.320 111 F C -0.237 175.551 175.800 -0.019 0.000 1.076 111 F CA -0.849 57.164 58.000 0.020 0.000 0.928 111 F CB 1.793 40.785 39.000 -0.013 0.000 1.189 111 F HN 0.366 nan 8.300 nan 0.000 0.465 112 D N 0.267 120.714 120.400 0.078 0.000 2.599 112 D HA 0.221 4.861 4.640 -0.000 0.000 0.252 112 D C -0.700 175.475 176.300 -0.209 0.000 1.232 112 D CA -0.269 53.714 54.000 -0.029 0.000 0.819 112 D CB 3.056 43.848 40.800 -0.014 0.000 1.401 112 D HN 0.454 nan 8.370 nan 0.000 0.429 113 V N 0.847 120.634 119.914 -0.212 0.000 3.661 113 V HA 0.116 4.235 4.120 -0.000 0.000 0.271 113 V C -0.057 175.989 176.094 -0.081 0.000 1.315 113 V CA 0.329 62.425 62.300 -0.340 0.000 1.072 113 V CB 0.316 32.031 31.823 -0.179 0.000 0.830 113 V HN 0.442 nan 8.190 nan 0.000 0.443 114 D N 0.772 121.153 120.400 -0.031 0.000 2.338 114 D HA 0.197 4.837 4.640 -0.000 0.000 0.255 114 D C -1.463 174.864 176.300 0.045 0.000 1.237 114 D CA -2.075 51.935 54.000 0.018 0.000 0.883 114 D CB 1.755 42.558 40.800 0.006 0.000 1.087 114 D HN 0.172 nan 8.370 nan 0.000 0.485 115 P HA -0.180 nan 4.420 nan 0.000 0.216 115 P C 1.044 178.370 177.300 0.043 0.000 1.154 115 P CA 1.059 64.206 63.100 0.079 0.000 0.865 115 P CB 0.283 32.023 31.700 0.066 0.000 0.789 116 E N -0.019 120.197 120.200 0.027 0.000 2.130 116 E HA -0.213 4.137 4.350 -0.000 0.000 0.196 116 E C 1.711 178.314 176.600 0.004 0.000 0.998 116 E CA 1.392 57.799 56.400 0.012 0.000 0.806 116 E CB -0.368 29.336 29.700 0.007 0.000 0.738 116 E HN 0.450 nan 8.360 nan 0.000 0.459 117 K N 0.408 120.810 120.400 0.004 0.000 2.166 117 K HA 0.069 4.389 4.320 -0.000 0.000 0.201 117 K C 0.826 177.420 176.600 -0.009 0.000 1.052 117 K CA 0.071 56.353 56.287 -0.010 0.000 0.969 117 K CB 0.226 32.718 32.500 -0.013 0.000 0.761 117 K HN -0.122 nan 8.250 nan 0.000 0.459 118 V N 1.579 121.502 119.914 0.014 0.000 2.509 118 V HA 0.016 4.136 4.120 -0.000 0.000 0.297 118 V C 1.293 177.393 176.094 0.009 0.000 1.014 118 V CA 1.448 63.763 62.300 0.026 0.000 1.127 118 V CB 0.066 31.941 31.823 0.086 0.000 0.925 118 V HN 0.794 nan 8.190 nan 0.000 0.480 119 G N 4.104 112.897 108.800 -0.013 0.000 2.316 119 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.203 119 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.203 119 G C 0.496 175.369 174.900 -0.046 0.000 0.999 119 G CA 0.035 45.123 45.100 -0.021 0.000 0.649 119 G HN 0.753 nan 8.290 nan 0.000 0.489 120 R N 2.701 123.166 120.500 -0.058 0.000 2.480 120 R HA 0.283 4.622 4.340 -0.000 0.000 0.303 120 R C -2.073 174.155 176.300 -0.121 0.000 0.985 120 R CA -0.485 55.566 56.100 -0.081 0.000 1.051 120 R CB 0.259 30.507 30.300 -0.087 0.000 0.935 120 R HN 0.210 nan 8.270 nan 0.000 0.410 121 P HA 0.035 nan 4.420 nan 0.000 0.271 121 P C -0.809 176.371 177.300 -0.199 0.000 1.216 121 P CA -0.092 62.927 63.100 -0.134 0.000 0.771 121 P CB 1.294 32.939 31.700 -0.092 0.000 0.864 122 V N 4.517 124.260 119.914 -0.285 0.000 3.155 122 V HA 0.295 4.415 4.120 -0.000 0.000 0.313 122 V C 2.040 177.950 176.094 -0.308 0.000 1.162 122 V CA -0.955 61.095 62.300 -0.417 0.000 1.048 122 V CB 1.753 33.025 31.823 -0.919 0.000 1.092 122 V HN 0.522 nan 8.190 nan 0.000 0.447 123 R N 0.572 120.908 120.500 -0.274 0.000 2.332 123 R HA -0.073 4.267 4.340 -0.000 0.000 0.239 123 R C 1.245 177.508 176.300 -0.062 0.000 1.160 123 R CA 2.012 58.038 56.100 -0.122 0.000 1.020 123 R CB -0.496 29.767 30.300 -0.063 0.000 0.859 123 R HN 0.789 nan 8.270 nan 0.000 0.478 124 G N -1.138 107.613 108.800 -0.081 0.000 2.732 124 G HA2 0.411 4.371 3.960 -0.000 0.000 0.206 124 G HA3 0.411 4.371 3.960 -0.000 0.000 0.206 124 G C 0.687 175.598 174.900 0.018 0.000 1.253 124 G CA 0.194 45.336 45.100 0.070 0.000 0.796 124 G HN 0.415 nan 8.290 nan 0.000 0.616 125 G N -0.672 108.122 108.800 -0.011 0.000 2.825 125 G HA2 0.537 4.497 3.960 -0.000 0.000 0.191 125 G HA3 0.537 4.497 3.960 -0.000 0.000 0.191 125 G C -0.639 174.196 174.900 -0.108 0.000 1.708 125 G CA 0.847 45.929 45.100 -0.031 0.000 0.813 125 G HN 1.325 nan 8.290 nan 0.000 0.799 126 V N -1.492 118.367 119.914 -0.090 0.000 3.216 126 V HA 0.654 4.774 4.120 -0.000 0.000 0.302 126 V C -0.654 175.373 176.094 -0.112 0.000 1.286 126 V CA -1.320 60.906 62.300 -0.124 0.000 1.048 126 V CB 1.629 33.409 31.823 -0.073 0.000 1.081 126 V HN 0.547 nan 8.190 nan 0.000 0.442 127 I N 1.796 122.295 120.570 -0.118 0.000 2.556 127 I HA 0.325 4.495 4.170 -0.000 0.000 0.284 127 I C 0.594 176.668 176.117 -0.071 0.000 1.114 127 I CA 0.410 61.658 61.300 -0.086 0.000 1.418 127 I CB 0.523 38.485 38.000 -0.063 0.000 1.394 127 I HN 0.767 nan 8.210 nan 0.000 0.552 128 E N 4.036 124.159 120.200 -0.130 0.000 2.264 128 E HA 0.301 4.651 4.350 -0.000 0.000 0.260 128 E C -0.610 176.068 176.600 0.130 0.000 0.961 128 E CA -0.841 55.550 56.400 -0.015 0.000 0.834 128 E CB 1.603 31.261 29.700 -0.071 0.000 1.230 128 E HN 0.470 nan 8.360 nan 0.000 0.412 129 H N 0.994 120.149 119.070 0.142 0.000 2.511 129 H HA 0.051 4.606 4.556 -0.000 0.000 0.346 129 H C 1.133 176.615 175.328 0.256 0.000 1.128 129 H CA -0.148 55.992 56.048 0.155 0.000 1.342 129 H CB 1.477 31.296 29.762 0.095 0.000 1.470 129 H HN 0.428 nan 8.280 nan 0.000 0.546 130 V N 1.538 121.488 119.914 0.061 0.000 2.568 130 V HA -0.221 3.898 4.120 -0.000 0.000 0.253 130 V C 2.085 178.266 176.094 0.145 0.000 1.072 130 V CA 2.117 64.482 62.300 0.108 0.000 1.084 130 V CB -0.412 31.395 31.823 -0.026 0.000 0.676 130 V HN 0.827 nan 8.190 nan 0.000 0.469 131 D N 2.071 122.680 120.400 0.348 0.000 2.170 131 D HA -0.251 4.389 4.640 -0.000 0.000 0.193 131 D C 1.717 178.081 176.300 0.108 0.000 1.004 131 D CA 2.431 56.555 54.000 0.207 0.000 0.860 131 D CB -0.187 40.718 40.800 0.174 0.000 0.931 131 D HN 0.689 nan 8.370 nan 0.000 0.448 132 L N -0.159 121.149 121.223 0.142 0.000 2.650 132 L HA 0.108 4.448 4.340 -0.000 0.000 0.235 132 L C 2.494 179.389 176.870 0.042 0.000 1.149 132 L CA -0.251 54.653 54.840 0.106 0.000 0.887 132 L CB -0.437 41.721 42.059 0.165 0.000 1.021 132 L HN -0.023 nan 8.230 nan 0.000 0.441 133 L N 0.770 121.953 121.223 -0.065 0.000 2.012 133 L HA -0.141 4.199 4.340 -0.000 0.000 0.210 133 L C 0.106 176.915 176.870 -0.102 0.000 1.073 133 L CA 1.678 56.391 54.840 -0.211 0.000 0.748 133 L CB -1.556 40.320 42.059 -0.305 0.000 0.891 133 L HN 0.275 nan 8.230 nan 0.000 0.431 134 P HA -0.198 nan 4.420 nan 0.000 0.218 134 P C 1.139 178.433 177.300 -0.011 0.000 1.146 134 P CA 1.311 64.394 63.100 -0.028 0.000 0.813 134 P CB 0.126 31.818 31.700 -0.013 0.000 0.778 135 Q N -2.228 117.574 119.800 0.004 0.000 2.390 135 Q HA 0.113 4.453 4.340 -0.000 0.000 0.216 135 Q C 2.003 178.023 176.000 0.033 0.000 0.916 135 Q CA 0.664 56.480 55.803 0.021 0.000 0.911 135 Q CB -0.274 28.483 28.738 0.032 0.000 1.035 135 Q HN 0.035 nan 8.270 nan 0.000 0.541 136 R N -0.001 120.528 120.500 0.049 0.000 2.235 136 R HA 0.052 4.392 4.340 -0.000 0.000 0.213 136 R C 1.753 178.089 176.300 0.060 0.000 1.059 136 R CA 0.567 56.723 56.100 0.093 0.000 0.997 136 R CB -0.352 30.082 30.300 0.222 0.000 0.884 136 R HN 0.169 nan 8.270 nan 0.000 0.462 137 V N 1.931 121.845 119.914 -0.000 0.000 2.326 137 V HA -0.003 4.117 4.120 -0.000 0.000 0.237 137 V C -1.713 174.391 176.094 0.015 0.000 1.044 137 V CA 0.410 62.705 62.300 -0.007 0.000 1.035 137 V CB -1.115 30.675 31.823 -0.055 0.000 0.675 137 V HN 0.144 nan 8.190 nan 0.000 0.470 138 P HA -0.027 nan 4.420 nan 0.000 0.257 138 P C 0.863 178.175 177.300 0.020 0.000 1.162 138 P CA 2.190 65.300 63.100 0.016 0.000 0.762 138 P CB 0.055 31.761 31.700 0.010 0.000 0.753 139 G N 4.467 113.280 108.800 0.022 0.000 2.336 139 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.233 139 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.233 139 G C 1.180 176.092 174.900 0.019 0.000 1.053 139 G CA 0.320 45.430 45.100 0.016 0.000 0.625 139 G HN 0.547 nan 8.290 nan 0.000 0.511 140 R N -0.376 120.143 120.500 0.032 0.000 2.164 140 R HA 0.494 4.834 4.340 -0.000 0.000 0.198 140 R C 0.802 177.136 176.300 0.056 0.000 1.028 140 R CA 0.652 56.776 56.100 0.039 0.000 1.083 140 R CB 0.581 30.909 30.300 0.046 0.000 1.026 140 R HN 0.422 nan 8.270 nan 0.000 0.514 141 I N 1.015 121.623 120.570 0.064 0.000 2.433 141 I HA 0.204 4.374 4.170 -0.000 0.000 0.292 141 I C -0.091 176.084 176.117 0.096 0.000 1.001 141 I CA -0.277 61.072 61.300 0.081 0.000 1.119 141 I CB 2.324 40.363 38.000 0.065 0.000 1.289 141 I HN -0.031 nan 8.210 nan 0.000 0.438 142 E N 4.094 124.386 120.200 0.154 0.000 2.391 142 E HA 0.385 4.734 4.350 -0.000 0.000 0.206 142 E C -0.163 176.514 176.600 0.128 0.000 0.851 142 E CA 0.319 56.826 56.400 0.179 0.000 1.059 142 E CB 0.864 30.773 29.700 0.350 0.000 1.065 142 E HN 0.423 nan 8.360 nan 0.000 0.512 143 I N 0.853 121.505 120.570 0.137 0.000 2.493 143 I HA 0.632 4.801 4.170 -0.000 0.000 0.298 143 I C -0.806 175.361 176.117 0.084 0.000 0.998 143 I CA -1.176 60.176 61.300 0.086 0.000 1.137 143 I CB 1.900 39.959 38.000 0.098 0.000 1.310 143 I HN -0.057 nan 8.210 nan 0.000 0.445 144 A N 6.300 129.157 122.820 0.062 0.000 2.374 144 A HA 0.758 5.078 4.320 -0.000 0.000 0.305 144 A C -1.303 176.338 177.584 0.095 0.000 1.053 144 A CA -0.495 51.579 52.037 0.062 0.000 0.726 144 A CB 1.199 20.214 19.000 0.025 0.000 1.229 144 A HN 0.495 nan 8.150 nan 0.000 0.431 145 L N 2.545 123.836 121.223 0.113 0.000 2.268 145 L HA 0.363 4.703 4.340 -0.000 0.000 0.289 145 L C -0.168 176.753 176.870 0.085 0.000 1.064 145 L CA -0.142 54.799 54.840 0.168 0.000 0.824 145 L CB 0.719 42.857 42.059 0.132 0.000 1.202 145 L HN 0.654 nan 8.230 nan 0.000 0.433 146 L N 4.198 125.513 121.223 0.154 0.000 2.325 146 L HA 0.371 4.711 4.340 -0.000 0.000 0.284 146 L C 0.799 177.715 176.870 0.077 0.000 1.089 146 L CA 0.578 55.477 54.840 0.098 0.000 0.836 146 L CB 0.546 42.669 42.059 0.106 0.000 1.184 146 L HN 0.767 nan 8.230 nan 0.000 0.444 147 T N 1.905 116.439 114.554 -0.032 0.000 3.355 147 T HA 0.368 4.718 4.350 -0.000 0.000 0.276 147 T C 0.041 174.729 174.700 -0.019 0.000 1.003 147 T CA 0.002 62.051 62.100 -0.086 0.000 0.943 147 T CB -0.474 68.243 68.868 -0.251 0.000 1.158 147 T HN 0.361 nan 8.240 nan 0.000 0.513 148 V N -1.893 118.031 119.914 0.017 0.000 2.973 148 V HA 0.775 4.894 4.120 -0.000 0.000 0.314 148 V C -2.753 173.360 176.094 0.031 0.000 1.066 148 V CA -2.891 59.419 62.300 0.018 0.000 1.021 148 V CB 0.501 32.335 31.823 0.017 0.000 1.076 148 V HN 0.018 nan 8.190 nan 0.000 0.462 149 P HA 0.171 nan 4.420 nan 0.000 0.267 149 P C 0.598 177.918 177.300 0.034 0.000 1.201 149 P CA 0.007 63.125 63.100 0.030 0.000 0.775 149 P CB 0.318 32.031 31.700 0.022 0.000 0.854 150 R N 1.597 122.119 120.500 0.037 0.000 2.105 150 R HA -0.201 4.139 4.340 -0.000 0.000 0.239 150 R C 1.156 177.471 176.300 0.025 0.000 1.135 150 R CA 1.682 57.803 56.100 0.034 0.000 0.967 150 R CB -0.946 29.373 30.300 0.032 0.000 0.861 150 R HN 0.313 nan 8.270 nan 0.000 0.442 151 E N 0.853 121.066 120.200 0.022 0.000 2.333 151 E HA -0.082 4.268 4.350 -0.000 0.000 0.198 151 E C 1.626 178.236 176.600 0.017 0.000 1.007 151 E CA 1.440 57.850 56.400 0.017 0.000 0.845 151 E CB 0.028 29.737 29.700 0.016 0.000 0.766 151 E HN 0.601 nan 8.360 nan 0.000 0.507 152 A N 0.101 122.932 122.820 0.018 0.000 2.167 152 A HA 0.481 4.801 4.320 -0.000 0.000 0.208 152 A C 2.158 179.753 177.584 0.018 0.000 1.198 152 A CA 0.548 52.595 52.037 0.016 0.000 0.863 152 A CB -0.152 18.856 19.000 0.014 0.000 0.904 152 A HN 0.217 nan 8.150 nan 0.000 0.484 153 A N 0.167 123.001 122.820 0.023 0.000 1.915 153 A HA -0.335 3.984 4.320 -0.000 0.000 0.220 153 A C 2.122 179.718 177.584 0.020 0.000 1.198 153 A CA 2.495 54.548 52.037 0.027 0.000 0.647 153 A CB -0.556 18.466 19.000 0.036 0.000 0.825 153 A HN 0.528 nan 8.150 nan 0.000 0.456 154 Q N 0.019 119.828 119.800 0.016 0.000 2.046 154 Q HA -0.153 4.187 4.340 -0.000 0.000 0.200 154 Q C 1.921 177.926 176.000 0.008 0.000 0.975 154 Q CA 2.109 57.918 55.803 0.011 0.000 0.836 154 Q CB -0.174 28.570 28.738 0.010 0.000 0.896 154 Q HN 0.656 nan 8.270 nan 0.000 0.428 155 K N -0.193 120.212 120.400 0.009 0.000 2.283 155 K HA 0.036 4.356 4.320 -0.000 0.000 0.202 155 K C 1.841 178.443 176.600 0.003 0.000 1.048 155 K CA 1.133 57.425 56.287 0.007 0.000 0.948 155 K CB -0.503 32.003 32.500 0.010 0.000 0.742 155 K HN 0.254 nan 8.250 nan 0.000 0.458 156 A N 1.769 124.592 122.820 0.004 0.000 1.930 156 A HA 0.173 4.493 4.320 -0.000 0.000 0.215 156 A C 2.475 180.055 177.584 -0.007 0.000 1.176 156 A CA 1.315 53.351 52.037 -0.002 0.000 0.632 156 A CB -0.469 18.534 19.000 0.004 0.000 0.819 156 A HN 0.304 nan 8.150 nan 0.000 0.445 157 A N 0.256 123.077 122.820 0.001 0.000 1.972 157 A HA -0.151 4.169 4.320 -0.000 0.000 0.219 157 A C 1.709 179.289 177.584 -0.007 0.000 1.169 157 A CA 1.893 53.930 52.037 0.000 0.000 0.635 157 A CB -0.528 18.476 19.000 0.007 0.000 0.810 157 A HN 0.440 nan 8.150 nan 0.000 0.446 158 D N 0.362 120.759 120.400 -0.005 0.000 2.088 158 D HA -0.149 4.491 4.640 -0.000 0.000 0.191 158 D C 2.021 178.313 176.300 -0.014 0.000 0.992 158 D CA 1.205 55.201 54.000 -0.006 0.000 0.831 158 D CB -0.494 40.305 40.800 -0.002 0.000 0.973 158 D HN 0.386 nan 8.370 nan 0.000 0.447 159 L N 0.302 121.514 121.223 -0.018 0.000 2.021 159 L HA -0.206 4.134 4.340 -0.000 0.000 0.215 159 L C 2.481 179.320 176.870 -0.052 0.000 1.074 159 L CA 0.828 55.648 54.840 -0.032 0.000 0.760 159 L CB -0.544 41.493 42.059 -0.036 0.000 0.889 159 L HN 0.181 nan 8.230 nan 0.000 0.433 160 L N -0.481 120.708 121.223 -0.056 0.000 2.131 160 L HA -0.167 4.173 4.340 -0.000 0.000 0.210 160 L C 2.519 179.363 176.870 -0.043 0.000 1.092 160 L CA 1.445 56.244 54.840 -0.067 0.000 0.759 160 L CB -0.846 41.182 42.059 -0.053 0.000 0.903 160 L HN 0.149 nan 8.230 nan 0.000 0.435 161 V N -0.247 119.651 119.914 -0.026 0.000 2.379 161 V HA -0.152 3.967 4.120 -0.000 0.000 0.245 161 V C 2.781 178.866 176.094 -0.015 0.000 1.044 161 V CA 1.296 63.587 62.300 -0.015 0.000 1.036 161 V CB -0.932 30.886 31.823 -0.008 0.000 0.664 161 V HN 0.437 nan 8.190 nan 0.000 0.453 162 A N 0.276 123.085 122.820 -0.018 0.000 1.978 162 A HA -0.111 4.208 4.320 -0.000 0.000 0.220 162 A C 2.274 179.846 177.584 -0.021 0.000 1.170 162 A CA 1.985 54.013 52.037 -0.015 0.000 0.636 162 A CB -0.629 18.362 19.000 -0.015 0.000 0.810 162 A HN 0.595 nan 8.150 nan 0.000 0.448 163 A N -1.908 120.891 122.820 -0.036 0.000 2.206 163 A HA 0.396 4.715 4.320 -0.000 0.000 0.211 163 A C 1.728 179.295 177.584 -0.029 0.000 1.158 163 A CA 1.264 53.274 52.037 -0.045 0.000 0.761 163 A CB -0.849 18.099 19.000 -0.088 0.000 0.801 163 A HN 1.944 nan 8.150 nan 0.000 0.473 164 G N -1.298 107.492 108.800 -0.017 0.000 2.140 164 G HA2 -0.171 3.788 3.960 -0.000 0.000 0.211 164 G HA3 -0.171 3.788 3.960 -0.000 0.000 0.211 164 G C 0.025 174.929 174.900 0.006 0.000 1.013 164 G CA 0.071 45.171 45.100 -0.002 0.000 0.705 164 G HN 0.536 nan 8.290 nan 0.000 0.508 165 I N 0.216 120.783 120.570 -0.004 0.000 2.696 165 I HA 0.400 4.570 4.170 -0.000 0.000 0.284 165 I C 1.395 177.525 176.117 0.021 0.000 1.129 165 I CA 0.048 61.352 61.300 0.006 0.000 1.410 165 I CB 0.713 38.706 38.000 -0.012 0.000 1.399 165 I HN 0.168 nan 8.210 nan 0.000 0.579 166 K N 4.185 124.607 120.400 0.038 0.000 2.365 166 K HA 0.348 4.667 4.320 -0.000 0.000 0.195 166 K C 0.393 176.998 176.600 0.007 0.000 1.079 166 K CA 0.293 56.604 56.287 0.039 0.000 0.979 166 K CB 0.628 33.180 32.500 0.087 0.000 0.929 166 K HN 0.755 nan 8.250 nan 0.000 0.523 167 G N 1.682 110.478 108.800 -0.008 0.000 2.759 167 G HA2 0.503 4.463 3.960 -0.000 0.000 0.297 167 G HA3 0.503 4.463 3.960 -0.000 0.000 0.297 167 G C -1.980 172.912 174.900 -0.015 0.000 1.434 167 G CA -0.566 44.513 45.100 -0.035 0.000 0.980 167 G HN 0.065 nan 8.290 nan 0.000 0.531 168 I N 1.034 121.599 120.570 -0.009 0.000 2.478 168 I HA 0.564 4.734 4.170 -0.000 0.000 0.287 168 I C -1.159 174.974 176.117 0.026 0.000 1.042 168 I CA -1.100 60.212 61.300 0.020 0.000 1.067 168 I CB 1.788 39.804 38.000 0.025 0.000 1.233 168 I HN 0.419 nan 8.210 nan 0.000 0.431 169 L N 6.645 127.910 121.223 0.069 0.000 2.363 169 L HA 0.344 4.683 4.340 -0.000 0.000 0.286 169 L C -0.199 176.775 176.870 0.174 0.000 1.106 169 L CA -0.192 54.693 54.840 0.074 0.000 0.859 169 L CB -0.005 42.151 42.059 0.161 0.000 1.223 169 L HN 0.733 nan 8.230 nan 0.000 0.446 170 N N 2.892 121.625 118.700 0.055 0.000 2.434 170 N HA 0.183 4.923 4.740 -0.000 0.000 0.272 170 N C 0.035 175.581 175.510 0.059 0.000 1.040 170 N CA -0.040 53.081 53.050 0.118 0.000 0.956 170 N CB 0.801 39.313 38.487 0.042 0.000 1.108 170 N HN 0.260 nan 8.380 nan 0.000 0.481 171 F N 1.224 121.184 119.950 0.016 0.000 2.694 171 F HA 0.445 4.972 4.527 -0.000 0.000 0.292 171 F C 1.254 177.072 175.800 0.029 0.000 1.121 171 F CA -0.289 57.727 58.000 0.027 0.000 1.352 171 F CB -0.374 38.649 39.000 0.039 0.000 1.107 171 F HN 0.468 nan 8.300 nan 0.000 0.597 172 A N 1.658 124.601 122.820 0.205 0.000 2.488 172 A HA 0.322 4.642 4.320 -0.000 0.000 0.249 172 A C -2.120 175.507 177.584 0.072 0.000 1.083 172 A CA -1.058 51.051 52.037 0.120 0.000 0.768 172 A CB -0.521 18.532 19.000 0.088 0.000 1.017 172 A HN -0.036 nan 8.150 nan 0.000 0.496 173 P HA 0.204 nan 4.420 nan 0.000 0.238 173 P C -0.650 176.660 177.300 0.017 0.000 1.729 173 P CA 0.697 63.814 63.100 0.028 0.000 1.055 173 P CB -0.140 31.579 31.700 0.032 0.000 1.980 174 V N 1.424 121.346 119.914 0.014 0.000 3.204 174 V HA 0.319 4.439 4.120 -0.000 0.000 0.298 174 V C -1.178 174.918 176.094 0.002 0.000 1.328 174 V CA -0.973 61.333 62.300 0.009 0.000 1.035 174 V CB 2.869 34.702 31.823 0.016 0.000 1.095 174 V HN -0.277 nan 8.190 nan 0.000 0.442 175 V N 6.341 126.254 119.914 -0.002 0.000 2.304 175 V HA 0.401 4.521 4.120 -0.000 0.000 0.269 175 V C 0.312 176.405 176.094 -0.002 0.000 1.036 175 V CA -0.403 61.893 62.300 -0.006 0.000 0.840 175 V CB 0.774 32.590 31.823 -0.011 0.000 1.036 175 V HN 0.676 nan 8.190 nan 0.000 0.466 176 L N 3.497 124.721 121.223 0.001 0.000 2.506 176 L HA 0.210 4.550 4.340 -0.000 0.000 0.281 176 L C 0.415 177.285 176.870 -0.000 0.000 1.228 176 L CA 0.190 55.032 54.840 0.003 0.000 0.850 176 L CB 0.173 42.236 42.059 0.006 0.000 1.110 176 L HN 0.526 nan 8.230 nan 0.000 0.496 177 E N 1.895 122.096 120.200 0.001 0.000 2.114 177 E HA 0.470 4.820 4.350 -0.000 0.000 0.266 177 E C -0.963 175.638 176.600 0.001 0.000 0.896 177 E CA -0.251 56.149 56.400 0.000 0.000 0.750 177 E CB 1.423 31.124 29.700 0.001 0.000 1.121 177 E HN 0.374 nan 8.360 nan 0.000 0.413 178 V N 1.126 121.039 119.914 -0.000 0.000 3.130 178 V HA 0.763 4.883 4.120 -0.000 0.000 0.310 178 V C -2.393 173.701 176.094 0.001 0.000 1.158 178 V CA -2.501 59.799 62.300 0.000 0.000 1.029 178 V CB 1.278 33.101 31.823 -0.000 0.000 1.057 178 V HN 0.412 nan 8.190 nan 0.000 0.436 179 P HA 0.344 nan 4.420 nan 0.000 0.271 179 P C 0.515 177.818 177.300 0.005 0.000 1.216 179 P CA -0.309 62.793 63.100 0.004 0.000 0.776 179 P CB 0.524 32.227 31.700 0.005 0.000 0.881 180 K N 1.870 122.274 120.400 0.006 0.000 2.107 180 K HA -0.250 4.070 4.320 -0.000 0.000 0.211 180 K C 1.598 178.204 176.600 0.011 0.000 1.049 180 K CA 1.759 58.050 56.287 0.008 0.000 0.927 180 K CB -0.142 32.364 32.500 0.009 0.000 0.714 180 K HN 0.633 nan 8.250 nan 0.000 0.452 181 E N 0.941 121.149 120.200 0.013 0.000 2.409 181 E HA -0.093 4.257 4.350 -0.000 0.000 0.198 181 E C 0.153 176.763 176.600 0.017 0.000 1.024 181 E CA 0.649 57.059 56.400 0.018 0.000 0.861 181 E CB -0.038 29.674 29.700 0.020 0.000 0.788 181 E HN 0.027 nan 8.360 nan 0.000 0.521 182 V N 2.223 122.143 119.914 0.010 0.000 2.318 182 V HA 0.416 4.536 4.120 -0.000 0.000 0.271 182 V C 0.414 176.507 176.094 -0.002 0.000 1.030 182 V CA -0.455 61.848 62.300 0.005 0.000 0.844 182 V CB 0.858 32.683 31.823 0.003 0.000 1.015 182 V HN 0.318 nan 8.190 nan 0.000 0.460 183 A N 5.264 128.078 122.820 -0.010 0.000 2.386 183 A HA 0.708 5.028 4.320 -0.000 0.000 0.248 183 A C -0.336 177.232 177.584 -0.026 0.000 1.082 183 A CA -0.198 51.827 52.037 -0.021 0.000 0.789 183 A CB 0.820 19.798 19.000 -0.037 0.000 1.025 183 A HN 0.679 nan 8.150 nan 0.000 0.490 184 V N 1.982 121.879 119.914 -0.029 0.000 2.808 184 V HA 0.426 4.546 4.120 -0.000 0.000 0.308 184 V C -0.888 175.178 176.094 -0.046 0.000 1.099 184 V CA -0.630 61.652 62.300 -0.031 0.000 0.920 184 V CB 2.035 33.846 31.823 -0.020 0.000 1.014 184 V HN 0.948 nan 8.190 nan 0.000 0.425 185 E N 3.461 123.626 120.200 -0.058 0.000 2.216 185 E HA 0.444 4.794 4.350 -0.000 0.000 0.260 185 E C -1.055 175.481 176.600 -0.108 0.000 0.880 185 E CA -0.542 55.806 56.400 -0.086 0.000 0.765 185 E CB 1.871 31.507 29.700 -0.107 0.000 1.174 185 E HN 0.633 nan 8.360 nan 0.000 0.417 186 N N 1.096 119.728 118.700 -0.113 0.000 2.515 186 N HA 0.454 5.194 4.740 -0.000 0.000 0.279 186 N C -0.560 174.823 175.510 -0.212 0.000 1.164 186 N CA -0.342 52.625 53.050 -0.138 0.000 0.982 186 N CB 1.933 40.361 38.487 -0.098 0.000 1.170 186 N HN 0.097 nan 8.380 nan 0.000 0.474 187 V N 0.852 120.583 119.914 -0.305 0.000 2.817 187 V HA 0.287 4.407 4.120 -0.000 0.000 0.303 187 V C -1.311 174.586 176.094 -0.328 0.000 1.151 187 V CA -0.808 61.270 62.300 -0.370 0.000 0.929 187 V CB 2.213 33.691 31.823 -0.575 0.000 1.030 187 V HN 0.918 nan 8.190 nan 0.000 0.427 188 D N 2.048 122.329 120.400 -0.198 0.000 2.643 188 D HA 0.395 5.035 4.640 -0.000 0.000 0.283 188 D C 0.239 176.507 176.300 -0.054 0.000 1.242 188 D CA -0.641 53.305 54.000 -0.090 0.000 0.863 188 D CB 1.001 41.694 40.800 -0.178 0.000 1.382 188 D HN 0.372 nan 8.370 nan 0.000 0.444 189 F N -0.815 119.101 119.950 -0.057 0.000 2.335 189 F HA 0.231 4.757 4.527 -0.000 0.000 0.296 189 F C 1.791 177.570 175.800 -0.034 0.000 1.091 189 F CA -0.194 57.781 58.000 -0.042 0.000 1.399 189 F CB -0.631 38.355 39.000 -0.025 0.000 1.067 189 F HN 0.164 nan 8.300 nan 0.000 0.520 190 L N 1.639 122.257 121.223 -1.007 0.000 2.095 190 L HA -0.398 3.942 4.340 -0.000 0.000 0.229 190 L C 3.002 179.722 176.870 -0.251 0.000 1.097 190 L CA 1.755 56.215 54.840 -0.633 0.000 0.813 190 L CB -1.424 40.296 42.059 -0.565 0.000 0.907 190 L HN 0.425 nan 8.230 nan 0.000 0.445 191 A N 0.109 122.816 122.820 -0.188 0.000 1.892 191 A HA -0.174 4.146 4.320 -0.000 0.000 0.218 191 A C 2.346 179.899 177.584 -0.051 0.000 1.188 191 A CA 2.031 54.005 52.037 -0.104 0.000 0.631 191 A CB -1.320 17.624 19.000 -0.093 0.000 0.822 191 A HN 0.514 nan 8.150 nan 0.000 0.447 192 G N -1.165 107.621 108.800 -0.023 0.000 2.598 192 G HA2 0.031 3.991 3.960 -0.000 0.000 0.215 192 G HA3 0.031 3.991 3.960 -0.000 0.000 0.215 192 G C 1.417 176.350 174.900 0.055 0.000 1.131 192 G CA 0.657 45.775 45.100 0.029 0.000 0.785 192 G HN 0.428 nan 8.290 nan 0.000 0.539 193 L N -0.017 121.230 121.223 0.041 0.000 2.095 193 L HA -0.001 4.339 4.340 -0.000 0.000 0.204 193 L C 2.917 179.814 176.870 0.044 0.000 1.080 193 L CA 1.305 56.186 54.840 0.068 0.000 0.759 193 L CB -0.159 41.940 42.059 0.067 0.000 0.914 193 L HN 0.176 nan 8.230 nan 0.000 0.439 194 T N -1.041 113.520 114.554 0.012 0.000 2.857 194 T HA -0.178 4.172 4.350 -0.000 0.000 0.266 194 T C 1.863 176.599 174.700 0.060 0.000 1.048 194 T CA 0.825 62.938 62.100 0.022 0.000 1.139 194 T CB -0.146 68.714 68.868 -0.012 0.000 0.874 194 T HN 0.234 nan 8.240 nan 0.000 0.455 195 R N 0.424 120.955 120.500 0.052 0.000 2.200 195 R HA 0.034 4.374 4.340 -0.000 0.000 0.234 195 R C 2.143 178.536 176.300 0.155 0.000 1.127 195 R CA 0.816 56.971 56.100 0.092 0.000 0.989 195 R CB -0.248 30.092 30.300 0.068 0.000 0.869 195 R HN 0.376 nan 8.270 nan 0.000 0.459 196 L N -0.825 120.468 121.223 0.116 0.000 2.145 196 L HA -0.061 4.279 4.340 -0.000 0.000 0.201 196 L C 2.269 179.195 176.870 0.092 0.000 1.075 196 L CA 0.981 55.887 54.840 0.109 0.000 0.773 196 L CB -0.316 41.792 42.059 0.082 0.000 0.936 196 L HN 0.214 nan 8.230 nan 0.000 0.451 197 S N -0.309 115.438 115.700 0.078 0.000 2.392 197 S HA -0.308 4.162 4.470 -0.000 0.000 0.232 197 S C 1.883 176.509 174.600 0.044 0.000 1.041 197 S CA 2.021 60.251 58.200 0.051 0.000 1.026 197 S CB -0.446 62.784 63.200 0.049 0.000 0.845 197 S HN 0.500 nan 8.310 nan 0.000 0.465 198 F N 1.633 121.546 119.950 -0.063 0.000 2.270 198 F HA 0.297 4.824 4.527 -0.000 0.000 0.295 198 F C 2.234 177.937 175.800 -0.162 0.000 1.087 198 F CA 0.929 58.847 58.000 -0.137 0.000 1.365 198 F CB -0.693 38.205 39.000 -0.170 0.000 1.056 198 F HN 0.239 nan 8.300 nan 0.000 0.506 199 A N 0.501 123.346 122.820 0.042 0.000 2.067 199 A HA -0.076 4.244 4.320 -0.000 0.000 0.219 199 A C 2.187 179.735 177.584 -0.060 0.000 1.158 199 A CA 1.646 53.712 52.037 0.049 0.000 0.661 199 A CB -1.048 18.106 19.000 0.257 0.000 0.801 199 A HN 0.532 nan 8.150 nan 0.000 0.452 200 I N -0.645 119.879 120.570 -0.078 0.000 2.235 200 I HA -0.154 4.016 4.170 -0.000 0.000 0.241 200 I C 2.124 178.155 176.117 -0.143 0.000 1.085 200 I CA 0.815 62.072 61.300 -0.071 0.000 1.378 200 I CB -0.292 37.687 38.000 -0.036 0.000 1.076 200 I HN 0.234 nan 8.210 nan 0.000 0.415 201 L N 0.462 121.556 121.223 -0.215 0.000 2.265 201 L HA -0.138 4.202 4.340 -0.000 0.000 0.215 201 L C 0.391 177.055 176.870 -0.345 0.000 1.117 201 L CA 1.016 55.706 54.840 -0.250 0.000 0.782 201 L CB -0.539 41.362 42.059 -0.262 0.000 0.914 201 L HN 0.344 nan 8.230 nan 0.000 0.441 202 N N -0.322 118.074 118.700 -0.508 0.000 3.012 202 N HA 0.174 4.913 4.740 -0.000 0.000 0.270 202 N C -1.951 173.436 175.510 -0.205 0.000 1.469 202 N CA -1.048 51.696 53.050 -0.510 0.000 0.928 202 N CB 1.228 39.038 38.487 -1.129 0.000 1.219 202 N HN -0.077 nan 8.380 nan 0.000 0.492 203 P HA -0.227 nan 4.420 nan 0.000 0.217 203 P C 0.221 177.575 177.300 0.090 0.000 1.162 203 P CA 1.765 64.869 63.100 0.006 0.000 0.901 203 P CB 0.114 31.808 31.700 -0.010 0.000 0.793 204 K N -0.967 119.489 120.400 0.093 0.000 2.978 204 K HA 0.016 4.336 4.320 -0.000 0.000 0.261 204 K C -0.160 176.671 176.600 0.385 0.000 1.181 204 K CA 0.195 56.581 56.287 0.165 0.000 1.164 204 K CB -1.634 30.940 32.500 0.124 0.000 1.331 204 K HN 0.366 nan 8.250 nan 0.000 0.266 205 W N 0.000 121.296 121.300 -0.007 0.000 2.388 205 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 205 W CA 0.000 57.364 57.345 0.032 0.000 1.226 205 W CB 0.000 29.483 29.460 0.038 0.000 1.126 205 W HN 0.000 nan 8.180 nan 0.000 0.535