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 1de6_1_D DATA FIRST_RESID 11 DATA SEQUENCE TQLEQAWELA KQRFAAVGID VEEALRQLDR LPVSMHCWQG DDVSGFENPE DATA SEQUENCE GSLTGGIQAT GNYPGKARNA SELRADLEQA MRLIPGPKRL NLHAIYLESD DATA SEQUENCE TPVSRDQIKP EHFKNWVEWA KANQLGLDFN PSCFSHPLSA DGFTLSHADD DATA SEQUENCE SIRQFWIDHC KASRRVSAYF GEQLGTPSVM NIWIPDGMKD ITVDRLAPRQ DATA SEQUENCE RLLAALDEVI SEKLNPAHHI DAVESKLFGI GAESYTVGSN EFYMGYATSR DATA SEQUENCE QTALCLDAGH FHPTEVISDK ISAAMLYVPQ LLLHVSRPVR WDSDHVVLLD DATA SEQUENCE DETQAIASEI VRHDLFDRVH IGLDFFDASI NRIAAWVIGT RNMKKALLRA DATA SEQUENCE LLEPTAELRK LEAPGDYTAR LALLEEQKSL PWQAVWEMYC QRHDTPAGSE DATA SEQUENCE WLESVRAYEK EILSRR 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 11 T HA 0.000 nan 4.350 nan 0.000 0.228 11 T C 0.000 174.721 174.700 0.035 0.000 1.109 11 T CA 0.000 62.112 62.100 0.020 0.000 1.349 11 T CB 0.000 68.878 68.868 0.016 0.000 0.612 12 Q N 0.912 120.729 119.800 0.029 0.000 2.061 12 Q HA -0.069 4.275 4.340 0.007 0.000 0.204 12 Q C 2.238 178.272 176.000 0.057 0.000 0.984 12 Q CA 1.887 57.712 55.803 0.037 0.000 0.846 12 Q CB -0.299 28.455 28.738 0.027 0.000 0.902 12 Q HN 0.512 nan 8.270 nan 0.000 0.421 13 L N 0.889 122.142 121.223 0.051 0.000 2.013 13 L HA -0.276 4.068 4.340 0.007 0.000 0.212 13 L C 2.416 179.362 176.870 0.127 0.000 1.073 13 L CA 1.690 56.572 54.840 0.070 0.000 0.753 13 L CB -0.186 41.885 42.059 0.019 0.000 0.890 13 L HN 0.178 nan 8.230 nan 0.000 0.432 14 E N -0.198 120.056 120.200 0.091 0.000 2.049 14 E HA -0.295 4.059 4.350 0.007 0.000 0.198 14 E C 2.160 178.890 176.600 0.218 0.000 1.007 14 E CA 1.938 58.421 56.400 0.139 0.000 0.809 14 E CB -0.148 29.598 29.700 0.075 0.000 0.749 14 E HN 0.563 nan 8.360 nan 0.000 0.450 15 Q N -0.539 119.342 119.800 0.134 0.000 2.020 15 Q HA -0.125 4.219 4.340 0.007 0.000 0.202 15 Q C 2.250 178.319 176.000 0.115 0.000 0.982 15 Q CA 1.557 57.424 55.803 0.107 0.000 0.838 15 Q CB -0.324 28.453 28.738 0.065 0.000 0.899 15 Q HN 0.379 nan 8.270 nan 0.000 0.423 16 A N 1.278 124.171 122.820 0.121 0.000 1.892 16 A HA -0.231 4.093 4.320 0.007 0.000 0.218 16 A C 1.794 179.481 177.584 0.172 0.000 1.188 16 A CA 1.435 53.540 52.037 0.113 0.000 0.631 16 A CB -1.350 17.708 19.000 0.098 0.000 0.822 16 A HN 0.768 nan 8.150 nan 0.000 0.447 17 W N 0.771 122.094 121.300 0.038 0.000 2.338 17 W HA -0.177 4.487 4.660 0.006 0.000 0.304 17 W C 1.696 178.254 176.519 0.065 0.000 1.212 17 W CA 2.029 59.409 57.345 0.058 0.000 1.264 17 W CB -0.121 29.365 29.460 0.043 0.000 1.142 17 W HN 0.392 nan 8.180 nan 0.000 0.512 18 E N 0.840 121.044 120.200 0.006 0.000 2.047 18 E HA -0.181 4.173 4.350 0.007 0.000 0.191 18 E C 2.350 178.860 176.600 -0.149 0.000 0.987 18 E CA 1.420 57.736 56.400 -0.141 0.000 0.799 18 E CB -0.953 28.763 29.700 0.027 0.000 0.752 18 E HN 0.414 nan 8.360 nan 0.000 0.449 19 L N 0.617 121.802 121.223 -0.065 0.000 2.012 19 L HA -0.223 4.121 4.340 0.007 0.000 0.210 19 L C 2.600 179.411 176.870 -0.099 0.000 1.073 19 L CA 1.391 56.191 54.840 -0.067 0.000 0.748 19 L CB -0.654 41.384 42.059 -0.034 0.000 0.891 19 L HN 0.069 nan 8.230 nan 0.000 0.431 20 A N 0.088 122.856 122.820 -0.086 0.000 1.883 20 A HA -0.292 4.032 4.320 0.007 0.000 0.217 20 A C 2.399 179.962 177.584 -0.036 0.000 1.186 20 A CA 2.202 54.220 52.037 -0.031 0.000 0.624 20 A CB -0.552 18.505 19.000 0.094 0.000 0.822 20 A HN 0.366 nan 8.150 nan 0.000 0.444 21 K N -0.383 119.834 120.400 -0.304 0.000 2.044 21 K HA -0.261 4.063 4.320 0.007 0.000 0.210 21 K C 2.253 178.774 176.600 -0.132 0.000 1.049 21 K CA 1.981 58.056 56.287 -0.353 0.000 0.927 21 K CB -0.235 31.918 32.500 -0.578 0.000 0.713 21 K HN 0.707 nan 8.250 nan 0.000 0.443 22 Q N -0.329 119.393 119.800 -0.130 0.000 2.079 22 Q HA -0.105 4.239 4.340 0.007 0.000 0.200 22 Q C 2.229 178.188 176.000 -0.068 0.000 0.974 22 Q CA 0.780 56.536 55.803 -0.078 0.000 0.840 22 Q CB -0.087 28.607 28.738 -0.074 0.000 0.898 22 Q HN 0.165 nan 8.270 nan 0.000 0.430 23 R N 0.468 120.900 120.500 -0.114 0.000 2.080 23 R HA -0.112 4.232 4.340 0.007 0.000 0.236 23 R C 2.087 178.279 176.300 -0.180 0.000 1.137 23 R CA 1.369 57.350 56.100 -0.198 0.000 0.943 23 R CB -0.796 29.284 30.300 -0.367 0.000 0.846 23 R HN 0.273 nan 8.270 nan 0.000 0.431 24 F N 0.805 120.721 119.950 -0.056 0.000 2.216 24 F HA -0.112 4.420 4.527 0.007 0.000 0.300 24 F C 2.499 178.277 175.800 -0.037 0.000 1.085 24 F CA 1.053 59.031 58.000 -0.035 0.000 1.326 24 F CB -0.739 38.236 39.000 -0.041 0.000 1.027 24 F HN 0.091 nan 8.300 nan 0.000 0.497 25 A N 0.135 123.029 122.820 0.122 0.000 1.883 25 A HA -0.136 4.188 4.320 0.007 0.000 0.217 25 A C 2.426 180.033 177.584 0.038 0.000 1.186 25 A CA 1.830 53.901 52.037 0.057 0.000 0.624 25 A CB -1.382 17.625 19.000 0.012 0.000 0.822 25 A HN 0.291 nan 8.150 nan 0.000 0.444 26 A N -0.390 122.437 122.820 0.011 0.000 2.131 26 A HA 0.039 4.363 4.320 0.007 0.000 0.220 26 A C 1.849 179.439 177.584 0.010 0.000 1.158 26 A CA 1.890 53.925 52.037 -0.002 0.000 0.665 26 A CB -0.848 18.135 19.000 -0.028 0.000 0.795 26 A HN 1.334 nan 8.150 nan 0.000 0.460 27 V N -4.822 115.114 119.914 0.036 0.000 3.214 27 V HA 0.595 4.719 4.120 0.007 0.000 0.330 27 V C 0.963 177.099 176.094 0.070 0.000 1.403 27 V CA 0.576 62.905 62.300 0.049 0.000 1.143 27 V CB -0.709 31.149 31.823 0.059 0.000 1.098 27 V HN 1.485 nan 8.190 nan 0.000 0.463 28 G N 1.141 109.979 108.800 0.064 0.000 2.137 28 G HA2 -0.173 3.791 3.960 0.007 0.000 0.237 28 G HA3 -0.173 3.791 3.960 0.007 0.000 0.237 28 G C -0.247 174.693 174.900 0.067 0.000 1.002 28 G CA 0.326 45.459 45.100 0.055 0.000 0.702 28 G HN 0.511 nan 8.290 nan 0.000 0.515 29 I N 1.037 121.672 120.570 0.108 0.000 2.378 29 I HA 0.323 4.497 4.170 0.007 0.000 0.291 29 I C -0.584 175.566 176.117 0.054 0.000 0.992 29 I CA -1.056 60.297 61.300 0.089 0.000 1.154 29 I CB 1.693 39.785 38.000 0.154 0.000 1.315 29 I HN 0.111 nan 8.210 nan 0.000 0.448 30 D N 6.385 126.789 120.400 0.007 0.000 2.411 30 D HA 0.103 4.747 4.640 0.007 0.000 0.225 30 D C 1.265 177.549 176.300 -0.026 0.000 1.156 30 D CA -0.344 53.656 54.000 0.000 0.000 0.874 30 D CB 1.365 42.173 40.800 0.014 0.000 1.034 30 D HN 0.394 nan 8.370 nan 0.000 0.502 31 V N 2.684 122.562 119.914 -0.059 0.000 2.332 31 V HA -0.192 3.932 4.120 0.007 0.000 0.248 31 V C 1.748 177.926 176.094 0.141 0.000 1.055 31 V CA 1.255 63.527 62.300 -0.046 0.000 1.038 31 V CB -0.404 31.308 31.823 -0.185 0.000 0.651 31 V HN 0.387 nan 8.190 nan 0.000 0.450 32 E N 0.440 120.745 120.200 0.175 0.000 2.058 32 E HA -0.257 4.097 4.350 0.007 0.000 0.194 32 E C 2.229 178.911 176.600 0.137 0.000 0.997 32 E CA 1.873 58.410 56.400 0.229 0.000 0.801 32 E CB -0.314 29.500 29.700 0.190 0.000 0.746 32 E HN 0.765 nan 8.360 nan 0.000 0.450 33 E N 0.992 121.240 120.200 0.080 0.000 2.110 33 E HA -0.110 4.244 4.350 0.007 0.000 0.193 33 E C 1.851 178.480 176.600 0.048 0.000 0.988 33 E CA 1.273 57.702 56.400 0.048 0.000 0.804 33 E CB -0.317 29.395 29.700 0.021 0.000 0.745 33 E HN 0.214 nan 8.360 nan 0.000 0.458 34 A N 0.538 123.384 122.820 0.043 0.000 1.908 34 A HA -0.167 4.157 4.320 0.007 0.000 0.218 34 A C 2.319 179.934 177.584 0.052 0.000 1.181 34 A CA 1.486 53.538 52.037 0.026 0.000 0.627 34 A CB -0.720 18.265 19.000 -0.025 0.000 0.818 34 A HN 0.351 nan 8.150 nan 0.000 0.445 35 L N -1.333 119.958 121.223 0.114 0.000 2.093 35 L HA -0.170 4.173 4.340 0.007 0.000 0.208 35 L C 2.901 179.879 176.870 0.181 0.000 1.085 35 L CA 1.331 56.272 54.840 0.170 0.000 0.755 35 L CB -0.546 41.676 42.059 0.272 0.000 0.904 35 L HN 0.411 nan 8.230 nan 0.000 0.435 36 R N -0.474 120.103 120.500 0.128 0.000 2.073 36 R HA -0.150 4.194 4.340 0.007 0.000 0.234 36 R C 2.339 178.691 176.300 0.087 0.000 1.134 36 R CA 1.044 57.205 56.100 0.100 0.000 0.952 36 R CB -0.207 30.122 30.300 0.049 0.000 0.850 36 R HN 0.413 nan 8.270 nan 0.000 0.433 37 Q N 0.592 120.433 119.800 0.067 0.000 2.124 37 Q HA -0.154 4.190 4.340 0.007 0.000 0.202 37 Q C 2.174 178.289 176.000 0.192 0.000 0.977 37 Q CA 0.991 56.851 55.803 0.095 0.000 0.850 37 Q CB -0.310 28.495 28.738 0.112 0.000 0.901 37 Q HN 0.199 nan 8.270 nan 0.000 0.429 38 L N 1.694 122.972 121.223 0.092 0.000 2.131 38 L HA -0.149 4.195 4.340 0.007 0.000 0.210 38 L C 1.272 178.206 176.870 0.107 0.000 1.092 38 L CA 1.754 56.591 54.840 -0.006 0.000 0.759 38 L CB -0.474 41.403 42.059 -0.303 0.000 0.903 38 L HN 0.035 nan 8.230 nan 0.000 0.435 39 D N -0.511 120.018 120.400 0.214 0.000 2.378 39 D HA -0.077 4.567 4.640 0.007 0.000 0.222 39 D C 1.670 178.068 176.300 0.164 0.000 0.980 39 D CA 0.615 54.768 54.000 0.255 0.000 0.907 39 D CB 0.047 41.013 40.800 0.277 0.000 0.899 39 D HN 0.421 nan 8.370 nan 0.000 0.527 40 R N -0.255 120.347 120.500 0.169 0.000 2.388 40 R HA 0.256 4.600 4.340 0.007 0.000 0.247 40 R C 0.157 176.586 176.300 0.216 0.000 0.931 40 R CA 0.003 56.211 56.100 0.181 0.000 1.082 40 R CB 0.632 31.046 30.300 0.190 0.000 1.135 40 R HN 0.024 nan 8.270 nan 0.000 0.525 41 L N 2.327 123.635 121.223 0.141 0.000 2.457 41 L HA 0.387 4.730 4.340 0.007 0.000 0.252 41 L C -2.446 174.438 176.870 0.024 0.000 1.132 41 L CA -2.046 52.823 54.840 0.049 0.000 0.938 41 L CB 1.473 43.522 42.059 -0.016 0.000 1.246 41 L HN -0.211 nan 8.230 nan 0.000 0.476 42 P HA 0.212 nan 4.420 nan 0.000 0.274 42 P C -0.631 176.669 177.300 -0.001 0.000 1.231 42 P CA -0.263 62.844 63.100 0.012 0.000 0.790 42 P CB 1.565 33.273 31.700 0.014 0.000 0.951 43 V N 1.172 121.079 119.914 -0.011 0.000 2.448 43 V HA 0.298 4.422 4.120 0.007 0.000 0.295 43 V C 0.461 176.536 176.094 -0.031 0.000 1.025 43 V CA -0.511 61.780 62.300 -0.015 0.000 0.859 43 V CB 1.551 33.366 31.823 -0.013 0.000 0.988 43 V HN 0.555 nan 8.190 nan 0.000 0.431 44 S N 6.703 122.393 115.700 -0.017 0.000 2.400 44 S HA 0.481 4.955 4.470 0.007 0.000 0.295 44 S C 0.006 174.558 174.600 -0.080 0.000 1.113 44 S CA -0.653 57.526 58.200 -0.036 0.000 1.064 44 S CB -0.228 62.980 63.200 0.012 0.000 0.990 44 S HN 0.598 nan 8.310 nan 0.000 0.502 45 M N 6.271 125.783 119.600 -0.147 0.000 2.228 45 M HA 0.207 4.691 4.480 0.007 0.000 0.351 45 M C 0.391 176.521 176.300 -0.283 0.000 1.233 45 M CA -0.452 54.719 55.300 -0.216 0.000 1.129 45 M CB 0.326 32.640 32.600 -0.477 0.000 1.604 45 M HN 0.642 nan 8.290 nan 0.000 0.457 46 H N 1.924 120.670 119.070 -0.540 0.000 2.620 46 H HA 0.141 4.701 4.556 0.006 0.000 0.313 46 H C 0.998 175.938 175.328 -0.647 0.000 1.075 46 H CA -1.245 54.187 56.048 -1.027 0.000 1.397 46 H CB 0.295 28.845 29.762 -2.019 0.000 1.446 46 H HN 1.046 nan 8.280 nan 0.000 0.493 47 C N 3.056 122.015 119.300 -0.568 0.000 2.429 47 C HA -0.150 4.314 4.460 0.007 0.000 0.277 47 C C 2.388 177.269 174.990 -0.181 0.000 1.262 47 C CA 0.393 59.223 59.018 -0.314 0.000 1.733 47 C CB -1.920 25.525 27.740 -0.491 0.000 2.010 47 C HN 0.997 nan 8.230 nan 0.000 0.483 48 W N 2.200 123.374 121.300 -0.210 0.000 2.480 48 W HA -0.009 4.656 4.660 0.007 0.000 0.257 48 W C 2.080 178.554 176.519 -0.075 0.000 1.235 48 W CA 0.925 58.215 57.345 -0.092 0.000 1.218 48 W CB -1.088 28.323 29.460 -0.081 0.000 1.131 48 W HN 0.429 nan 8.180 nan 0.000 0.606 49 Q N 1.716 121.242 119.800 -0.456 0.000 2.291 49 Q HA 0.043 4.387 4.340 0.007 0.000 0.205 49 Q C 2.185 177.855 176.000 -0.549 0.000 0.970 49 Q CA 2.207 57.689 55.803 -0.535 0.000 0.876 49 Q CB -0.756 27.294 28.738 -1.148 0.000 0.935 49 Q HN 0.347 nan 8.270 nan 0.000 0.455 50 G N 0.312 108.894 108.800 -0.362 0.000 2.464 50 G HA2 -0.144 3.820 3.960 0.007 0.000 0.217 50 G HA3 -0.144 3.820 3.960 0.007 0.000 0.217 50 G C 0.531 175.489 174.900 0.096 0.000 1.138 50 G CA 0.784 45.802 45.100 -0.138 0.000 0.793 50 G HN 0.609 nan 8.290 nan 0.000 0.539 51 D N -0.834 119.680 120.400 0.189 0.000 2.673 51 D HA 0.121 4.765 4.640 0.007 0.000 0.278 51 D C -0.322 176.080 176.300 0.168 0.000 1.393 51 D CA -0.430 53.699 54.000 0.216 0.000 0.805 51 D CB -0.306 40.677 40.800 0.305 0.000 1.110 51 D HN 0.013 nan 8.370 nan 0.000 0.476 52 D N 0.549 121.031 120.400 0.137 0.000 2.723 52 D HA -0.169 4.475 4.640 0.007 0.000 0.236 52 D C 0.842 177.204 176.300 0.104 0.000 1.138 52 D CA 0.915 54.987 54.000 0.119 0.000 0.676 52 D CB -1.688 39.176 40.800 0.107 0.000 1.069 52 D HN 0.306 nan 8.370 nan 0.000 0.430 53 V N -2.247 117.777 119.914 0.185 0.000 3.883 53 V HA -0.392 3.732 4.120 0.007 0.000 0.217 53 V C 2.038 178.182 176.094 0.083 0.000 0.472 53 V CA 1.756 64.149 62.300 0.155 0.000 0.955 53 V CB -2.323 29.403 31.823 -0.160 0.000 1.038 53 V HN 0.425 nan 8.190 nan 0.000 1.215 54 S N -0.465 115.271 115.700 0.059 0.000 2.357 54 S HA 0.372 4.846 4.470 0.007 0.000 0.221 54 S C 1.403 175.852 174.600 -0.251 0.000 1.031 54 S CA 1.470 59.646 58.200 -0.040 0.000 0.982 54 S CB 0.107 63.321 63.200 0.024 0.000 0.853 54 S HN 2.304 nan 8.310 nan 0.000 0.458 55 G N 0.663 109.045 108.800 -0.695 0.000 2.796 55 G HA2 -0.141 3.823 3.960 0.007 0.000 0.571 55 G HA3 -0.141 3.823 3.960 0.007 0.000 0.571 55 G C -0.328 174.164 174.900 -0.680 0.000 1.370 55 G CA -0.312 44.006 45.100 -1.303 0.000 0.856 55 G HN 0.263 nan 8.290 nan 0.000 0.538 56 F N 0.017 119.804 119.950 -0.273 0.000 2.688 56 F HA 0.361 4.892 4.527 0.006 0.000 0.310 56 F C 1.972 177.737 175.800 -0.059 0.000 1.098 56 F CA 0.103 58.046 58.000 -0.094 0.000 1.228 56 F CB 0.366 39.365 39.000 -0.001 0.000 1.042 56 F HN 0.611 nan 8.300 nan 0.000 0.557 57 E N 0.759 120.980 120.200 0.036 0.000 2.016 57 E HA -0.139 4.215 4.350 0.007 0.000 0.190 57 E C 0.513 177.130 176.600 0.028 0.000 0.985 57 E CA 1.050 57.471 56.400 0.034 0.000 0.802 57 E CB 0.086 29.787 29.700 0.002 0.000 0.762 57 E HN 0.107 nan 8.360 nan 0.000 0.448 58 N N -0.437 118.268 118.700 0.007 0.000 2.673 58 N HA 0.101 4.845 4.740 0.007 0.000 0.265 58 N C -2.391 173.122 175.510 0.005 0.000 1.709 58 N CA -1.309 51.745 53.050 0.005 0.000 0.792 58 N CB 0.736 39.216 38.487 -0.012 0.000 1.286 58 N HN -0.169 nan 8.380 nan 0.000 0.506 59 P HA -0.216 nan 4.420 nan 0.000 0.216 59 P C -0.488 176.829 177.300 0.028 0.000 1.151 59 P CA 1.485 64.603 63.100 0.031 0.000 0.953 59 P CB 0.127 31.883 31.700 0.093 0.000 0.789 60 E N -0.046 120.175 120.200 0.034 0.000 1.944 60 E HA 0.394 4.748 4.350 0.007 0.000 0.272 60 E C 0.335 176.947 176.600 0.020 0.000 1.195 60 E CA -0.001 56.417 56.400 0.030 0.000 0.926 60 E CB -0.581 29.137 29.700 0.030 0.000 1.051 60 E HN 0.268 nan 8.360 nan 0.000 0.404 61 G N 2.209 111.022 108.800 0.021 0.000 4.494 61 G HA2 0.041 4.005 3.960 0.007 0.000 0.238 61 G HA3 0.041 4.005 3.960 0.007 0.000 0.238 61 G C -0.458 174.459 174.900 0.028 0.000 3.102 61 G CA -0.723 44.386 45.100 0.017 0.000 0.616 61 G HN 0.333 nan 8.290 nan 0.000 0.237 62 S N -0.444 115.277 115.700 0.035 0.000 4.054 62 S HA -0.217 4.257 4.470 0.007 0.000 0.840 62 S C 0.453 175.091 174.600 0.064 0.000 1.146 62 S CA 0.125 58.352 58.200 0.045 0.000 1.121 62 S CB -0.116 63.107 63.200 0.039 0.000 1.722 62 S HN 1.029 nan 8.310 nan 0.000 0.318 63 L N 4.672 125.933 121.223 0.064 0.000 2.418 63 L HA 0.365 4.709 4.340 0.007 0.000 0.274 63 L C 1.039 177.953 176.870 0.075 0.000 1.135 63 L CA 0.341 55.223 54.840 0.070 0.000 0.870 63 L CB 0.321 42.398 42.059 0.031 0.000 1.154 63 L HN 0.969 nan 8.230 nan 0.000 0.462 64 T N 0.281 114.909 114.554 0.125 0.000 2.807 64 T HA 0.743 5.097 4.350 0.007 0.000 0.277 64 T C 0.652 175.403 174.700 0.085 0.000 1.006 64 T CA 0.049 62.212 62.100 0.106 0.000 1.006 64 T CB 1.848 70.787 68.868 0.118 0.000 1.274 64 T HN 0.826 nan 8.240 nan 0.000 0.569 65 G N -1.209 107.642 108.800 0.085 0.000 2.179 65 G HA2 0.288 4.252 3.960 0.007 0.000 0.220 65 G HA3 0.288 4.252 3.960 0.007 0.000 0.220 65 G C 1.158 176.134 174.900 0.126 0.000 0.990 65 G CA 0.568 45.737 45.100 0.115 0.000 0.646 65 G HN 2.412 nan 8.290 nan 0.000 0.517 66 G N -0.711 108.128 108.800 0.065 0.000 2.179 66 G HA2 -0.039 3.925 3.960 0.007 0.000 0.220 66 G HA3 -0.039 3.925 3.960 0.007 0.000 0.220 66 G C 0.433 175.390 174.900 0.095 0.000 0.990 66 G CA 0.482 45.620 45.100 0.063 0.000 0.646 66 G HN 1.994 nan 8.290 nan 0.000 0.517 67 I N -1.794 118.812 120.570 0.060 0.000 2.488 67 I HA 0.856 5.030 4.170 0.007 0.000 0.299 67 I C -0.086 176.138 176.117 0.179 0.000 0.984 67 I CA -0.976 60.375 61.300 0.086 0.000 1.250 67 I CB 1.513 39.430 38.000 -0.138 0.000 1.389 67 I HN 0.053 nan 8.210 nan 0.000 0.488 68 Q N 3.560 123.562 119.800 0.336 0.000 2.377 68 Q HA 0.651 4.995 4.340 0.007 0.000 0.279 68 Q C -1.401 174.809 176.000 0.349 0.000 1.049 68 Q CA -1.061 54.924 55.803 0.304 0.000 0.825 68 Q CB 2.710 31.642 28.738 0.323 0.000 1.401 68 Q HN 0.913 nan 8.270 nan 0.000 0.404 69 A N 1.488 124.455 122.820 0.246 0.000 2.273 69 A HA 0.559 4.883 4.320 0.007 0.000 0.320 69 A C -0.119 177.564 177.584 0.165 0.000 1.358 69 A CA -0.426 51.747 52.037 0.227 0.000 0.910 69 A CB 0.295 19.396 19.000 0.170 0.000 1.159 69 A HN 0.575 nan 8.150 nan 0.000 0.526 70 T N -0.032 114.610 114.554 0.146 0.000 2.823 70 T HA 0.714 5.068 4.350 0.007 0.000 0.279 70 T C 0.766 175.510 174.700 0.074 0.000 0.998 70 T CA 0.425 62.590 62.100 0.109 0.000 0.994 70 T CB 1.505 70.447 68.868 0.123 0.000 0.960 70 T HN 2.043 nan 8.240 nan 0.000 0.448 71 G N 4.015 112.863 108.800 0.080 0.000 3.180 71 G HA2 -0.180 3.784 3.960 0.007 0.000 0.197 71 G HA3 -0.180 3.784 3.960 0.007 0.000 0.197 71 G C 0.502 175.473 174.900 0.118 0.000 1.149 71 G CA 0.433 45.587 45.100 0.090 0.000 0.847 71 G HN 2.086 nan 8.290 nan 0.000 0.469 72 N N -1.412 117.358 118.700 0.116 0.000 2.693 72 N HA -0.287 4.457 4.740 0.007 0.000 0.249 72 N C 0.151 175.740 175.510 0.131 0.000 1.119 72 N CA 1.507 54.621 53.050 0.107 0.000 0.717 72 N CB -2.280 36.249 38.487 0.070 0.000 1.071 72 N HN 1.344 nan 8.380 nan 0.000 0.555 73 Y N 1.155 121.474 120.300 0.033 0.000 2.578 73 Y HA 0.300 4.854 4.550 0.006 0.000 0.339 73 Y C -1.710 174.213 175.900 0.038 0.000 1.231 73 Y CA -1.237 56.883 58.100 0.032 0.000 1.461 73 Y CB 0.572 39.050 38.460 0.030 0.000 1.323 73 Y HN 0.207 nan 8.280 nan 0.000 0.590 74 P HA 0.305 nan 4.420 nan 0.000 0.278 74 P C 0.038 177.312 177.300 -0.043 0.000 1.266 74 P CA 0.549 63.531 63.100 -0.197 0.000 0.807 74 P CB 1.145 32.673 31.700 -0.285 0.000 1.094 75 G N -0.509 108.304 108.800 0.022 0.000 2.176 75 G HA2 -0.202 3.762 3.960 0.007 0.000 0.232 75 G HA3 -0.202 3.762 3.960 0.007 0.000 0.232 75 G C 0.163 175.143 174.900 0.135 0.000 0.986 75 G CA 0.261 45.413 45.100 0.087 0.000 0.643 75 G HN 0.881 nan 8.290 nan 0.000 0.522 76 K N 0.621 121.100 120.400 0.131 0.000 2.494 76 K HA 0.557 4.881 4.320 0.007 0.000 0.273 76 K C 0.728 177.421 176.600 0.155 0.000 0.970 76 K CA 0.211 56.584 56.287 0.143 0.000 0.963 76 K CB 0.640 33.218 32.500 0.130 0.000 0.913 76 K HN 1.083 nan 8.250 nan 0.000 0.502 77 A N 2.646 125.584 122.820 0.197 0.000 2.386 77 A HA 0.173 4.497 4.320 0.007 0.000 0.248 77 A C 0.227 177.948 177.584 0.228 0.000 1.082 77 A CA -0.478 51.695 52.037 0.227 0.000 0.789 77 A CB 0.280 19.466 19.000 0.309 0.000 1.025 77 A HN 0.934 nan 8.150 nan 0.000 0.490 78 R N 0.269 120.887 120.500 0.197 0.000 2.531 78 R HA 0.179 4.523 4.340 0.007 0.000 0.316 78 R C -0.121 176.279 176.300 0.168 0.000 0.955 78 R CA 0.379 56.586 56.100 0.178 0.000 1.120 78 R CB 0.283 30.644 30.300 0.101 0.000 1.361 78 R HN 0.943 nan 8.270 nan 0.000 0.534 79 N N -1.857 116.912 118.700 0.115 0.000 3.179 79 N HA 0.179 4.923 4.740 0.007 0.000 0.250 79 N C 0.155 175.449 175.510 -0.360 0.000 1.507 79 N CA -0.273 52.599 53.050 -0.296 0.000 0.883 79 N CB 0.985 39.302 38.487 -0.284 0.000 1.435 79 N HN -0.143 nan 8.380 nan 0.000 0.532 80 A N 0.954 123.221 122.820 -0.920 0.000 1.917 80 A HA -0.142 4.182 4.320 0.007 0.000 0.219 80 A C 2.144 179.545 177.584 -0.305 0.000 1.182 80 A CA 2.430 54.181 52.037 -0.478 0.000 0.633 80 A CB -1.019 17.605 19.000 -0.628 0.000 0.819 80 A HN 0.657 nan 8.150 nan 0.000 0.448 81 S N -0.295 115.235 115.700 -0.284 0.000 2.343 81 S HA -0.182 4.292 4.470 0.007 0.000 0.219 81 S C 1.893 176.459 174.600 -0.057 0.000 1.033 81 S CA 1.560 59.652 58.200 -0.180 0.000 1.014 81 S CB -0.398 62.719 63.200 -0.137 0.000 0.915 81 S HN 0.711 nan 8.310 nan 0.000 0.435 82 E N 0.617 120.824 120.200 0.012 0.000 2.085 82 E HA -0.161 4.193 4.350 0.007 0.000 0.194 82 E C 2.126 178.837 176.600 0.185 0.000 0.994 82 E CA 0.875 57.341 56.400 0.110 0.000 0.801 82 E CB -0.319 29.456 29.700 0.125 0.000 0.743 82 E HN 0.215 nan 8.360 nan 0.000 0.453 83 L N 1.659 123.016 121.223 0.224 0.000 1.971 83 L HA -0.220 4.124 4.340 0.007 0.000 0.215 83 L C 2.290 179.279 176.870 0.199 0.000 1.072 83 L CA 1.816 56.857 54.840 0.336 0.000 0.758 83 L CB -0.407 42.002 42.059 0.583 0.000 0.889 83 L HN -0.035 nan 8.230 nan 0.000 0.433 84 R N -0.995 119.497 120.500 -0.013 0.000 2.103 84 R HA -0.185 4.159 4.340 0.007 0.000 0.242 84 R C 2.168 178.491 176.300 0.038 0.000 1.142 84 R CA 1.384 57.322 56.100 -0.268 0.000 0.960 84 R CB -0.623 29.212 30.300 -0.774 0.000 0.858 84 R HN 0.553 nan 8.270 nan 0.000 0.439 85 A N 1.415 124.297 122.820 0.103 0.000 1.877 85 A HA -0.186 4.138 4.320 0.007 0.000 0.216 85 A C 1.561 179.272 177.584 0.211 0.000 1.186 85 A CA 1.753 53.910 52.037 0.200 0.000 0.620 85 A CB -0.352 18.791 19.000 0.240 0.000 0.822 85 A HN 0.179 nan 8.150 nan 0.000 0.443 86 D N 0.191 120.752 120.400 0.268 0.000 2.097 86 D HA -0.131 4.513 4.640 0.007 0.000 0.195 86 D C 1.974 178.366 176.300 0.153 0.000 0.989 86 D CA 1.074 55.231 54.000 0.263 0.000 0.827 86 D CB -0.484 40.578 40.800 0.437 0.000 0.966 86 D HN 0.432 nan 8.370 nan 0.000 0.456 87 L N 0.919 122.203 121.223 0.101 0.000 1.990 87 L HA -0.220 4.124 4.340 0.007 0.000 0.213 87 L C 2.423 179.281 176.870 -0.020 0.000 1.072 87 L CA 1.458 56.217 54.840 -0.135 0.000 0.755 87 L CB -0.439 41.573 42.059 -0.079 0.000 0.889 87 L HN 0.046 nan 8.230 nan 0.000 0.432 88 E N -0.733 119.553 120.200 0.143 0.000 2.097 88 E HA -0.289 4.065 4.350 0.007 0.000 0.196 88 E C 2.278 178.864 176.600 -0.024 0.000 1.000 88 E CA 1.094 57.554 56.400 0.099 0.000 0.804 88 E CB -0.109 29.685 29.700 0.157 0.000 0.740 88 E HN 0.385 nan 8.360 nan 0.000 0.454 89 Q N 0.148 119.888 119.800 -0.099 0.000 2.096 89 Q HA -0.134 4.210 4.340 0.007 0.000 0.204 89 Q C 2.142 178.070 176.000 -0.122 0.000 0.982 89 Q CA 1.695 57.372 55.803 -0.210 0.000 0.850 89 Q CB -0.488 27.909 28.738 -0.568 0.000 0.901 89 Q HN 0.314 nan 8.270 nan 0.000 0.422 90 A N 0.083 122.851 122.820 -0.087 0.000 1.902 90 A HA -0.159 4.165 4.320 0.007 0.000 0.217 90 A C 2.191 179.706 177.584 -0.114 0.000 1.181 90 A CA 1.605 53.606 52.037 -0.060 0.000 0.623 90 A CB -0.532 18.449 19.000 -0.032 0.000 0.818 90 A HN 0.384 nan 8.150 nan 0.000 0.443 91 M N -0.260 119.261 119.600 -0.132 0.000 2.202 91 M HA -0.211 4.273 4.480 0.007 0.000 0.262 91 M C 2.192 178.428 176.300 -0.107 0.000 1.063 91 M CA 1.954 57.175 55.300 -0.131 0.000 1.097 91 M CB -0.320 32.203 32.600 -0.128 0.000 1.382 91 M HN 0.625 nan 8.290 nan 0.000 0.413 92 R N 0.552 121.003 120.500 -0.081 0.000 2.235 92 R HA -0.039 4.304 4.340 0.007 0.000 0.213 92 R C 1.112 177.378 176.300 -0.057 0.000 1.059 92 R CA 0.936 56.999 56.100 -0.062 0.000 0.997 92 R CB -0.368 29.910 30.300 -0.037 0.000 0.884 92 R HN 0.384 nan 8.270 nan 0.000 0.462 93 L N 1.057 122.236 121.223 -0.074 0.000 2.769 93 L HA 0.413 4.757 4.340 0.007 0.000 0.240 93 L C -0.007 176.772 176.870 -0.152 0.000 1.163 93 L CA -0.234 54.556 54.840 -0.083 0.000 0.962 93 L CB 0.405 42.416 42.059 -0.080 0.000 1.258 93 L HN 0.096 nan 8.230 nan 0.000 0.513 94 I N 1.599 122.091 120.570 -0.131 0.000 2.418 94 I HA 0.345 4.519 4.170 0.007 0.000 0.287 94 I C -2.399 173.639 176.117 -0.131 0.000 1.008 94 I CA -1.897 59.340 61.300 -0.104 0.000 1.104 94 I CB 2.503 40.444 38.000 -0.099 0.000 1.264 94 I HN -0.198 nan 8.210 nan 0.000 0.438 95 P HA 0.404 nan 4.420 nan 0.000 0.282 95 P C 0.161 177.185 177.300 -0.459 0.000 1.249 95 P CA 0.321 63.184 63.100 -0.395 0.000 0.806 95 P CB 1.498 32.890 31.700 -0.513 0.000 0.984 96 G N 2.701 110.876 108.800 -1.041 0.000 2.725 96 G HA2 -0.119 3.845 3.960 0.007 0.000 0.220 96 G HA3 -0.119 3.845 3.960 0.007 0.000 0.220 96 G C -2.870 171.897 174.900 -0.223 0.000 1.357 96 G CA -0.791 43.902 45.100 -0.679 0.000 0.866 96 G HN 0.602 nan 8.290 nan 0.000 0.548 97 P HA 0.290 nan 4.420 nan 0.000 0.268 97 P C -0.524 176.748 177.300 -0.047 0.000 1.205 97 P CA 0.534 63.614 63.100 -0.035 0.000 0.771 97 P CB 0.848 32.560 31.700 0.020 0.000 0.858 98 K N 2.311 122.671 120.400 -0.067 0.000 2.533 98 K HA 0.645 4.969 4.320 0.007 0.000 0.272 98 K C -0.320 176.233 176.600 -0.079 0.000 0.985 98 K CA -0.970 55.269 56.287 -0.080 0.000 0.876 98 K CB 2.443 34.871 32.500 -0.120 0.000 1.452 98 K HN 0.414 nan 8.250 nan 0.000 0.439 99 R N -0.095 120.360 120.500 -0.076 0.000 2.888 99 R HA 0.576 4.920 4.340 0.007 0.000 0.264 99 R C -1.259 174.990 176.300 -0.086 0.000 1.045 99 R CA -1.173 54.889 56.100 -0.064 0.000 0.962 99 R CB 1.320 31.607 30.300 -0.022 0.000 1.210 99 R HN 0.452 nan 8.270 nan 0.000 0.479 100 L N 1.290 122.474 121.223 -0.064 0.000 2.356 100 L HA 0.464 4.807 4.340 0.007 0.000 0.277 100 L C -1.265 175.556 176.870 -0.082 0.000 0.996 100 L CA -0.481 54.306 54.840 -0.089 0.000 0.822 100 L CB 1.635 43.696 42.059 0.002 0.000 1.256 100 L HN 0.485 nan 8.230 nan 0.000 0.413 101 N N 5.019 123.661 118.700 -0.097 0.000 2.437 101 N HA 0.485 5.229 4.740 0.007 0.000 0.259 101 N C -1.455 174.075 175.510 0.033 0.000 0.983 101 N CA -0.181 52.878 53.050 0.015 0.000 0.937 101 N CB 0.619 39.132 38.487 0.044 0.000 1.122 101 N HN 0.644 nan 8.380 nan 0.000 0.499 102 L N 2.522 123.804 121.223 0.099 0.000 2.331 102 L HA 0.400 4.744 4.340 0.007 0.000 0.275 102 L C 0.461 177.383 176.870 0.086 0.000 1.022 102 L CA -0.885 54.000 54.840 0.075 0.000 0.812 102 L CB 1.403 43.522 42.059 0.100 0.000 1.257 102 L HN 0.437 nan 8.230 nan 0.000 0.435 103 H N 0.639 119.767 119.070 0.097 0.000 2.502 103 H HA 0.299 4.859 4.556 0.006 0.000 0.338 103 H C 0.401 175.896 175.328 0.279 0.000 1.155 103 H CA 0.048 56.142 56.048 0.077 0.000 1.237 103 H CB 2.331 32.211 29.762 0.198 0.000 1.534 103 H HN 0.763 nan 8.280 nan 0.000 0.523 104 A N 3.824 126.771 122.820 0.212 0.000 2.070 104 A HA -0.137 4.187 4.320 0.007 0.000 0.220 104 A C 2.181 180.148 177.584 0.637 0.000 1.159 104 A CA 1.424 53.807 52.037 0.578 0.000 0.656 104 A CB -0.861 18.445 19.000 0.510 0.000 0.800 104 A HN 0.757 nan 8.150 nan 0.000 0.453 105 I N -4.997 115.825 120.570 0.420 0.000 3.176 105 I HA -0.057 4.117 4.170 0.007 0.000 0.275 105 I C 1.230 177.327 176.117 -0.033 0.000 1.298 105 I CA 0.767 62.147 61.300 0.133 0.000 1.445 105 I CB -0.422 37.507 38.000 -0.117 0.000 1.075 105 I HN 0.208 nan 8.210 nan 0.000 0.482 106 Y N 2.838 123.247 120.300 0.182 0.000 2.471 106 Y HA 0.310 4.864 4.550 0.006 0.000 0.286 106 Y C 1.382 177.670 175.900 0.646 0.000 1.188 106 Y CA -1.003 57.142 58.100 0.075 0.000 1.286 106 Y CB -0.815 37.653 38.460 0.012 0.000 1.072 106 Y HN 0.274 nan 8.280 nan 0.000 0.517 107 L N -0.422 121.122 121.223 0.534 0.000 2.492 107 L HA 0.157 4.501 4.340 0.007 0.000 0.280 107 L C -0.247 176.783 176.870 0.266 0.000 1.240 107 L CA 0.086 54.931 54.840 0.009 0.000 0.831 107 L CB 0.682 42.586 42.059 -0.257 0.000 1.100 107 L HN 0.123 nan 8.230 nan 0.000 0.505 108 E N 1.965 122.199 120.200 0.058 0.000 2.182 108 E HA 0.447 4.801 4.350 0.007 0.000 0.258 108 E C -1.220 175.389 176.600 0.015 0.000 0.879 108 E CA -0.415 56.018 56.400 0.056 0.000 0.754 108 E CB 1.844 31.537 29.700 -0.012 0.000 1.162 108 E HN 0.669 nan 8.360 nan 0.000 0.419 109 S N 2.308 118.013 115.700 0.007 0.000 2.533 109 S HA 0.141 4.615 4.470 0.007 0.000 0.271 109 S C 0.070 174.667 174.600 -0.005 0.000 1.143 109 S CA -0.649 57.559 58.200 0.014 0.000 0.891 109 S CB 1.359 64.538 63.200 -0.035 0.000 1.105 109 S HN 0.447 nan 8.310 nan 0.000 0.468 110 D N 1.929 122.329 120.400 0.001 0.000 2.117 110 D HA -0.015 4.629 4.640 0.007 0.000 0.197 110 D C 1.071 177.366 176.300 -0.009 0.000 0.987 110 D CA 1.618 55.612 54.000 -0.009 0.000 0.829 110 D CB -0.047 40.750 40.800 -0.004 0.000 0.961 110 D HN 0.753 nan 8.370 nan 0.000 0.460 111 T N -0.975 113.575 114.554 -0.006 0.000 2.945 111 T HA 0.506 4.860 4.350 0.007 0.000 0.286 111 T C -2.783 171.900 174.700 -0.028 0.000 1.025 111 T CA -2.049 60.044 62.100 -0.012 0.000 1.039 111 T CB 1.910 70.775 68.868 -0.004 0.000 1.068 111 T HN -0.274 nan 8.240 nan 0.000 0.497 112 P HA 0.319 nan 4.420 nan 0.000 0.268 112 P C -0.933 176.335 177.300 -0.053 0.000 1.204 112 P CA -0.379 62.702 63.100 -0.032 0.000 0.768 112 P CB 0.388 32.076 31.700 -0.020 0.000 0.842 113 V N 2.307 122.173 119.914 -0.081 0.000 2.495 113 V HA 0.283 4.407 4.120 0.007 0.000 0.298 113 V C 0.566 176.647 176.094 -0.022 0.000 1.031 113 V CA -0.684 61.551 62.300 -0.107 0.000 0.871 113 V CB 1.696 33.323 31.823 -0.327 0.000 0.988 113 V HN 0.564 nan 8.190 nan 0.000 0.432 114 S N 4.097 119.810 115.700 0.021 0.000 2.533 114 S HA 0.156 4.629 4.470 0.007 0.000 0.282 114 S C 1.470 176.099 174.600 0.049 0.000 1.304 114 S CA -0.279 57.974 58.200 0.088 0.000 1.063 114 S CB 0.312 63.590 63.200 0.129 0.000 0.881 114 S HN 0.705 nan 8.310 nan 0.000 0.493 115 R N 2.246 122.762 120.500 0.027 0.000 2.133 115 R HA -0.138 4.205 4.340 0.007 0.000 0.247 115 R C 1.285 177.460 176.300 -0.208 0.000 1.151 115 R CA 1.834 57.823 56.100 -0.186 0.000 0.971 115 R CB -0.501 29.420 30.300 -0.632 0.000 0.866 115 R HN 0.816 nan 8.270 nan 0.000 0.447 116 D N 0.151 120.263 120.400 -0.480 0.000 2.363 116 D HA -0.116 4.528 4.640 0.007 0.000 0.226 116 D C 0.763 177.005 176.300 -0.098 0.000 1.020 116 D CA 0.653 54.401 54.000 -0.421 0.000 0.892 116 D CB 0.056 40.478 40.800 -0.631 0.000 0.900 116 D HN 0.272 nan 8.370 nan 0.000 0.531 117 Q N 0.614 120.414 119.800 0.001 0.000 2.112 117 Q HA 0.231 4.575 4.340 0.007 0.000 0.222 117 Q C 0.908 177.006 176.000 0.162 0.000 0.798 117 Q CA -0.363 55.480 55.803 0.067 0.000 1.060 117 Q CB 0.825 29.601 28.738 0.063 0.000 1.184 117 Q HN 0.489 nan 8.270 nan 0.000 0.475 118 I N -0.996 119.706 120.570 0.220 0.000 2.938 118 I HA 0.250 4.424 4.170 0.007 0.000 0.285 118 I C -0.315 176.038 176.117 0.393 0.000 1.182 118 I CA -0.207 61.346 61.300 0.422 0.000 1.388 118 I CB 0.509 38.831 38.000 0.537 0.000 1.390 118 I HN -0.225 nan 8.210 nan 0.000 0.600 119 K N 3.720 124.400 120.400 0.466 0.000 2.508 119 K HA 0.427 4.751 4.320 0.007 0.000 0.260 119 K C -2.142 174.429 176.600 -0.047 0.000 0.949 119 K CA -1.405 54.889 56.287 0.012 0.000 0.834 119 K CB 1.928 34.289 32.500 -0.232 0.000 1.365 119 K HN 0.201 nan 8.250 nan 0.000 0.437 120 P HA -0.329 nan 4.420 nan 0.000 0.218 120 P C 0.685 177.820 177.300 -0.275 0.000 1.152 120 P CA 1.554 64.415 63.100 -0.399 0.000 0.857 120 P CB 0.142 31.221 31.700 -1.036 0.000 0.787 121 E N -0.885 119.087 120.200 -0.379 0.000 2.160 121 E HA -0.246 4.108 4.350 0.007 0.000 0.195 121 E C 1.400 177.894 176.600 -0.176 0.000 0.991 121 E CA 1.072 57.299 56.400 -0.288 0.000 0.810 121 E CB -1.181 28.333 29.700 -0.310 0.000 0.742 121 E HN 0.422 nan 8.360 nan 0.000 0.466 122 H N -0.644 118.449 119.070 0.039 0.000 2.568 122 H HA -0.025 4.535 4.556 0.006 0.000 0.281 122 H C 0.411 175.511 175.328 -0.379 0.000 1.028 122 H CA 0.772 56.705 56.048 -0.191 0.000 1.199 122 H CB -0.208 29.365 29.762 -0.315 0.000 1.352 122 H HN 0.339 nan 8.280 nan 0.000 0.605 123 F N 0.030 120.210 119.950 0.382 0.000 2.724 123 F HA 0.218 4.749 4.527 0.006 0.000 0.310 123 F C 1.650 177.774 175.800 0.540 0.000 1.107 123 F CA -0.529 57.825 58.000 0.590 0.000 1.218 123 F CB 0.575 40.005 39.000 0.716 0.000 1.042 123 F HN -0.149 nan 8.300 nan 0.000 0.540 124 K N 0.855 121.541 120.400 0.477 0.000 2.074 124 K HA -0.211 4.113 4.320 0.007 0.000 0.209 124 K C 1.173 177.939 176.600 0.277 0.000 1.048 124 K CA 1.858 58.382 56.287 0.395 0.000 0.926 124 K CB -0.613 32.032 32.500 0.243 0.000 0.713 124 K HN 0.480 nan 8.250 nan 0.000 0.444 125 N N -0.089 118.700 118.700 0.149 0.000 2.166 125 N HA -0.169 4.575 4.740 0.007 0.000 0.186 125 N C 1.821 177.362 175.510 0.052 0.000 1.019 125 N CA 1.119 54.171 53.050 0.003 0.000 0.856 125 N CB -0.168 38.185 38.487 -0.223 0.000 0.993 125 N HN 0.307 nan 8.380 nan 0.000 0.426 126 W N 1.013 122.453 121.300 0.234 0.000 2.355 126 W HA -0.123 4.541 4.660 0.006 0.000 0.309 126 W C 2.266 178.915 176.519 0.217 0.000 1.206 126 W CA 0.321 57.807 57.345 0.235 0.000 1.284 126 W CB -0.574 29.041 29.460 0.259 0.000 1.145 126 W HN -0.158 nan 8.180 nan 0.000 0.502 127 V N 1.121 121.267 119.914 0.386 0.000 2.332 127 V HA -0.331 3.793 4.120 0.007 0.000 0.248 127 V C 1.869 178.050 176.094 0.145 0.000 1.055 127 V CA 2.439 64.836 62.300 0.161 0.000 1.038 127 V CB -0.949 30.943 31.823 0.115 0.000 0.651 127 V HN 0.297 nan 8.190 nan 0.000 0.450 128 E N -0.990 119.319 120.200 0.181 0.000 2.106 128 E HA -0.281 4.073 4.350 0.007 0.000 0.192 128 E C 1.968 178.653 176.600 0.142 0.000 0.984 128 E CA 1.521 57.997 56.400 0.127 0.000 0.806 128 E CB -0.413 29.352 29.700 0.107 0.000 0.750 128 E HN 0.762 nan 8.360 nan 0.000 0.458 129 W N 2.099 123.406 121.300 0.012 0.000 2.358 129 W HA -0.094 4.570 4.660 0.006 0.000 0.303 129 W C 2.398 178.931 176.519 0.023 0.000 1.208 129 W CA 1.990 59.341 57.345 0.010 0.000 1.274 129 W CB -0.208 29.253 29.460 0.001 0.000 1.138 129 W HN 0.077 nan 8.180 nan 0.000 0.515 130 A N 0.455 123.327 122.820 0.086 0.000 1.898 130 A HA -0.176 4.148 4.320 0.007 0.000 0.216 130 A C 1.941 179.395 177.584 -0.217 0.000 1.181 130 A CA 1.934 53.871 52.037 -0.167 0.000 0.620 130 A CB -0.752 18.256 19.000 0.013 0.000 0.819 130 A HN 0.336 nan 8.150 nan 0.000 0.442 131 K N -0.322 120.012 120.400 -0.109 0.000 2.009 131 K HA -0.128 4.196 4.320 0.007 0.000 0.210 131 K C 2.248 178.762 176.600 -0.143 0.000 1.049 131 K CA 1.373 57.599 56.287 -0.101 0.000 0.929 131 K CB -0.367 32.103 32.500 -0.049 0.000 0.714 131 K HN 0.431 nan 8.250 nan 0.000 0.440 132 A N 1.357 124.083 122.820 -0.157 0.000 2.024 132 A HA -0.159 4.165 4.320 0.007 0.000 0.220 132 A C 1.425 178.846 177.584 -0.271 0.000 1.164 132 A CA 1.577 53.507 52.037 -0.178 0.000 0.643 132 A CB -0.311 18.598 19.000 -0.152 0.000 0.806 132 A HN 0.339 nan 8.150 nan 0.000 0.451 133 N N -0.351 118.091 118.700 -0.430 0.000 2.230 133 N HA 0.019 4.763 4.740 0.007 0.000 0.202 133 N C -0.670 174.644 175.510 -0.326 0.000 1.119 133 N CA 0.194 52.962 53.050 -0.471 0.000 0.851 133 N CB 0.393 38.365 38.487 -0.858 0.000 0.990 133 N HN 0.329 nan 8.380 nan 0.000 0.497 134 Q N 0.242 119.896 119.800 -0.242 0.000 2.468 134 Q HA -0.163 4.181 4.340 0.007 0.000 0.289 134 Q C -0.628 175.273 176.000 -0.167 0.000 1.299 134 Q CA 0.881 56.585 55.803 -0.166 0.000 0.838 134 Q CB -2.225 26.436 28.738 -0.127 0.000 1.195 134 Q HN 0.494 nan 8.270 nan 0.000 0.456 135 L N -0.601 120.501 121.223 -0.201 0.000 2.334 135 L HA 0.783 5.127 4.340 0.007 0.000 0.276 135 L C 1.141 177.946 176.870 -0.109 0.000 1.014 135 L CA -0.740 53.999 54.840 -0.167 0.000 0.815 135 L CB 1.819 43.745 42.059 -0.220 0.000 1.268 135 L HN 0.188 nan 8.230 nan 0.000 0.428 136 G N 2.221 110.979 108.800 -0.069 0.000 2.476 136 G HA2 0.637 4.601 3.960 0.007 0.000 0.286 136 G HA3 0.637 4.601 3.960 0.007 0.000 0.286 136 G C -0.791 174.074 174.900 -0.058 0.000 1.177 136 G CA -0.520 44.554 45.100 -0.043 0.000 0.870 136 G HN 0.381 nan 8.290 nan 0.000 0.528 137 L N 0.773 121.953 121.223 -0.071 0.000 2.362 137 L HA 0.459 4.803 4.340 0.007 0.000 0.271 137 L C -0.766 176.142 176.870 0.063 0.000 1.002 137 L CA -0.930 53.834 54.840 -0.127 0.000 0.818 137 L CB 2.269 44.000 42.059 -0.546 0.000 1.298 137 L HN 0.432 nan 8.230 nan 0.000 0.420 138 D N 1.045 121.517 120.400 0.119 0.000 2.374 138 D HA 0.576 5.220 4.640 0.007 0.000 0.239 138 D C -1.267 175.286 176.300 0.421 0.000 0.991 138 D CA -0.180 53.962 54.000 0.236 0.000 0.960 138 D CB 3.167 44.049 40.800 0.138 0.000 1.284 138 D HN 0.068 nan 8.370 nan 0.000 0.512 139 F N 0.250 120.278 119.950 0.131 0.000 2.664 139 F HA 0.419 4.949 4.527 0.005 0.000 0.317 139 F C -1.309 174.456 175.800 -0.059 0.000 1.108 139 F CA -0.680 57.355 58.000 0.060 0.000 0.957 139 F CB 1.862 40.859 39.000 -0.005 0.000 1.365 139 F HN 0.183 nan 8.300 nan 0.000 0.475 140 N N 2.952 121.024 118.700 -1.047 0.000 2.537 140 N HA 0.233 4.977 4.740 0.007 0.000 0.281 140 N C -3.175 171.759 175.510 -0.961 0.000 1.097 140 N CA -1.206 51.322 53.050 -0.871 0.000 0.964 140 N CB 2.695 40.564 38.487 -1.029 0.000 1.588 140 N HN 0.099 nan 8.380 nan 0.000 0.511 141 P HA 0.071 nan 4.420 nan 0.000 0.269 141 P C -0.464 176.956 177.300 0.200 0.000 1.209 141 P CA 0.006 62.959 63.100 -0.245 0.000 0.776 141 P CB 0.584 32.142 31.700 -0.237 0.000 0.876 142 S N 1.754 117.779 115.700 0.542 0.000 2.474 142 S HA 0.207 4.681 4.470 0.007 0.000 0.320 142 S C 0.201 174.730 174.600 -0.119 0.000 1.067 142 S CA -0.409 57.841 58.200 0.083 0.000 1.127 142 S CB -0.382 62.722 63.200 -0.159 0.000 0.971 142 S HN 0.413 nan 8.310 nan 0.000 0.472 143 C N 4.270 123.494 119.300 -0.127 0.000 2.352 143 C HA 0.508 4.972 4.460 0.007 0.000 0.321 143 C C 0.045 174.809 174.990 -0.376 0.000 1.407 143 C CA -0.790 57.933 59.018 -0.492 0.000 1.783 143 C CB -2.449 24.974 27.740 -0.528 0.000 2.698 143 C HN 0.836 nan 8.230 nan 0.000 0.555 144 F N -3.834 116.032 119.950 -0.140 0.000 2.923 144 F HA 0.680 5.211 4.527 0.007 0.000 0.323 144 F C 0.492 176.337 175.800 0.073 0.000 1.189 144 F CA -1.188 56.772 58.000 -0.066 0.000 0.930 144 F CB -0.099 38.904 39.000 0.005 0.000 1.414 144 F HN -0.200 nan 8.300 nan 0.000 0.496 145 S N 0.861 116.755 115.700 0.322 0.000 3.550 145 S HA -0.203 4.271 4.470 0.007 0.000 0.372 145 S C -0.743 173.965 174.600 0.181 0.000 0.966 145 S CA 1.200 59.527 58.200 0.212 0.000 1.229 145 S CB -2.167 61.161 63.200 0.215 0.000 0.917 145 S HN 1.143 nan 8.310 nan 0.000 0.496 146 H N -0.967 118.166 119.070 0.105 0.000 3.038 146 H HA 0.292 4.852 4.556 0.006 0.000 0.362 146 H C -2.688 172.711 175.328 0.119 0.000 1.167 146 H CA -1.563 54.560 56.048 0.124 0.000 1.197 146 H CB 1.933 31.872 29.762 0.296 0.000 1.840 146 H HN -0.095 nan 8.280 nan 0.000 0.540 147 P HA -0.116 nan 4.420 nan 0.000 0.217 147 P C 1.448 178.821 177.300 0.121 0.000 1.148 147 P CA 1.050 64.098 63.100 -0.086 0.000 0.834 147 P CB 0.320 31.866 31.700 -0.257 0.000 0.783 148 L N -0.958 120.510 121.223 0.409 0.000 2.627 148 L HA 0.068 4.412 4.340 0.007 0.000 0.233 148 L C 1.727 179.002 176.870 0.676 0.000 1.144 148 L CA 1.036 56.124 54.840 0.415 0.000 0.892 148 L CB -0.661 41.425 42.059 0.045 0.000 1.039 148 L HN 0.144 nan 8.230 nan 0.000 0.442 149 S N -1.793 114.240 115.700 0.555 0.000 2.603 149 S HA 0.180 4.654 4.470 0.007 0.000 0.232 149 S C 1.878 176.571 174.600 0.156 0.000 1.016 149 S CA 0.287 58.661 58.200 0.290 0.000 0.976 149 S CB 0.611 63.887 63.200 0.127 0.000 0.921 149 S HN 0.203 nan 8.310 nan 0.000 0.516 150 A N 2.430 125.356 122.820 0.177 0.000 1.948 150 A HA -0.119 4.205 4.320 0.007 0.000 0.220 150 A C 1.680 179.316 177.584 0.087 0.000 1.177 150 A CA 1.886 53.988 52.037 0.107 0.000 0.636 150 A CB -0.763 18.290 19.000 0.088 0.000 0.815 150 A HN 0.530 nan 8.150 nan 0.000 0.449 151 D N -1.338 119.150 120.400 0.147 0.000 2.363 151 D HA 0.228 4.872 4.640 0.007 0.000 0.226 151 D C 1.418 177.729 176.300 0.017 0.000 1.020 151 D CA 1.148 55.243 54.000 0.158 0.000 0.892 151 D CB -0.129 40.868 40.800 0.329 0.000 0.900 151 D HN 0.653 nan 8.370 nan 0.000 0.531 152 G N -0.137 108.577 108.800 -0.143 0.000 2.157 152 G HA2 -0.264 3.700 3.960 0.007 0.000 0.248 152 G HA3 -0.264 3.700 3.960 0.007 0.000 0.248 152 G C 0.051 174.341 174.900 -1.016 0.000 0.979 152 G CA -0.181 44.608 45.100 -0.518 0.000 0.650 152 G HN 0.279 nan 8.290 nan 0.000 0.529 153 F N -0.302 119.599 119.950 -0.083 0.000 2.588 153 F HA 0.705 5.236 4.527 0.007 0.000 0.310 153 F C 0.923 176.705 175.800 -0.030 0.000 1.082 153 F CA 0.080 58.003 58.000 -0.128 0.000 0.929 153 F CB 2.173 41.022 39.000 -0.251 0.000 1.254 153 F HN 0.247 nan 8.300 nan 0.000 0.455 154 T N -2.177 112.378 114.554 0.003 0.000 3.359 154 T HA 0.215 4.569 4.350 0.007 0.000 0.160 154 T C 1.300 176.022 174.700 0.038 0.000 0.924 154 T CA -0.164 61.750 62.100 -0.310 0.000 0.951 154 T CB -0.421 67.750 68.868 -1.163 0.000 1.404 154 T HN 0.408 nan 8.240 nan 0.000 0.309 155 L N 2.632 123.814 121.223 -0.069 0.000 2.275 155 L HA 0.086 4.430 4.340 0.007 0.000 0.215 155 L C 2.479 179.404 176.870 0.092 0.000 1.119 155 L CA 1.529 56.415 54.840 0.076 0.000 0.790 155 L CB -0.409 41.659 42.059 0.015 0.000 0.919 155 L HN 0.661 nan 8.230 nan 0.000 0.443 156 S N -3.195 112.549 115.700 0.074 0.000 2.554 156 S HA 0.021 4.495 4.470 0.007 0.000 0.226 156 S C 0.792 175.427 174.600 0.059 0.000 0.980 156 S CA -0.541 57.691 58.200 0.053 0.000 0.939 156 S CB -0.328 62.872 63.200 0.000 0.000 0.832 156 S HN 0.298 nan 8.310 nan 0.000 0.486 157 H N 1.797 120.931 119.070 0.105 0.000 3.064 157 H HA 0.226 4.786 4.556 0.007 0.000 0.329 157 H C 1.458 176.789 175.328 0.004 0.000 1.020 157 H CA 0.970 57.069 56.048 0.085 0.000 1.402 157 H CB 1.148 31.028 29.762 0.196 0.000 1.379 157 H HN 0.348 nan 8.280 nan 0.000 0.594 158 A N 4.316 127.147 122.820 0.018 0.000 2.014 158 A HA -0.097 4.227 4.320 0.007 0.000 0.218 158 A C 1.104 178.836 177.584 0.246 0.000 1.163 158 A CA 0.738 52.821 52.037 0.077 0.000 0.652 158 A CB -0.059 18.893 19.000 -0.080 0.000 0.808 158 A HN 0.802 nan 8.150 nan 0.000 0.449 159 D N 0.258 120.992 120.400 0.555 0.000 2.358 159 D HA 0.032 4.676 4.640 0.007 0.000 0.258 159 D C -0.260 176.093 176.300 0.088 0.000 1.223 159 D CA -0.162 53.942 54.000 0.173 0.000 0.886 159 D CB 0.556 41.322 40.800 -0.056 0.000 1.120 159 D HN 0.137 nan 8.370 nan 0.000 0.482 160 D N 2.125 122.567 120.400 0.068 0.000 2.133 160 D HA -0.227 4.417 4.640 0.007 0.000 0.192 160 D C 2.036 178.366 176.300 0.049 0.000 1.001 160 D CA 1.778 55.815 54.000 0.061 0.000 0.844 160 D CB -0.218 40.609 40.800 0.046 0.000 0.944 160 D HN 0.559 nan 8.370 nan 0.000 0.447 161 S N 0.279 115.989 115.700 0.016 0.000 2.356 161 S HA -0.128 4.346 4.470 0.007 0.000 0.223 161 S C 2.284 176.885 174.600 0.001 0.000 1.032 161 S CA 0.716 58.918 58.200 0.003 0.000 1.005 161 S CB -0.671 62.514 63.200 -0.024 0.000 0.867 161 S HN 0.283 nan 8.310 nan 0.000 0.449 162 I N 1.539 122.070 120.570 -0.065 0.000 2.163 162 I HA -0.181 3.993 4.170 0.007 0.000 0.243 162 I C 3.125 179.351 176.117 0.181 0.000 1.085 162 I CA 1.688 62.950 61.300 -0.063 0.000 1.347 162 I CB -0.423 37.358 38.000 -0.364 0.000 1.044 162 I HN 0.329 nan 8.210 nan 0.000 0.408 163 R N 0.654 121.265 120.500 0.184 0.000 2.083 163 R HA -0.283 4.061 4.340 0.007 0.000 0.237 163 R C 2.390 178.828 176.300 0.230 0.000 1.137 163 R CA 2.017 58.282 56.100 0.275 0.000 0.951 163 R CB -0.203 30.221 30.300 0.207 0.000 0.851 163 R HN 0.240 nan 8.270 nan 0.000 0.434 164 Q N -0.282 119.603 119.800 0.142 0.000 2.084 164 Q HA -0.194 4.150 4.340 0.007 0.000 0.202 164 Q C 1.743 177.793 176.000 0.083 0.000 0.978 164 Q CA 2.016 57.881 55.803 0.102 0.000 0.844 164 Q CB -0.442 28.338 28.738 0.070 0.000 0.898 164 Q HN 0.437 nan 8.270 nan 0.000 0.426 165 F N -1.092 118.787 119.950 -0.118 0.000 2.126 165 F HA -0.198 4.331 4.527 0.004 0.000 0.299 165 F C 1.245 176.871 175.800 -0.290 0.000 1.096 165 F CA 1.757 59.592 58.000 -0.275 0.000 1.255 165 F CB -0.353 38.349 39.000 -0.497 0.000 0.997 165 F HN 0.183 nan 8.300 nan 0.000 0.479 166 W N 0.337 121.699 121.300 0.104 0.000 2.418 166 W HA -0.055 4.609 4.660 0.008 0.000 0.292 166 W C 2.329 178.828 176.519 -0.033 0.000 1.213 166 W CA 0.852 58.197 57.345 -0.001 0.000 1.283 166 W CB -0.413 29.107 29.460 0.099 0.000 1.119 166 W HN -0.013 nan 8.180 nan 0.000 0.542 167 I N 0.291 120.973 120.570 0.186 0.000 2.226 167 I HA -0.299 3.875 4.170 0.007 0.000 0.245 167 I C 1.863 177.996 176.117 0.026 0.000 1.100 167 I CA 1.357 62.721 61.300 0.107 0.000 1.374 167 I CB -0.481 37.575 38.000 0.093 0.000 1.057 167 I HN -0.106 nan 8.210 nan 0.000 0.413 168 D N -0.380 119.996 120.400 -0.039 0.000 2.117 168 D HA -0.242 4.402 4.640 0.007 0.000 0.197 168 D C 1.991 178.228 176.300 -0.105 0.000 0.987 168 D CA 1.274 55.219 54.000 -0.091 0.000 0.829 168 D CB -0.528 40.190 40.800 -0.137 0.000 0.961 168 D HN 0.470 nan 8.370 nan 0.000 0.460 169 H N -0.011 118.878 119.070 -0.301 0.000 2.421 169 H HA -0.088 4.471 4.556 0.006 0.000 0.298 169 H C 1.747 177.044 175.328 -0.052 0.000 1.087 169 H CA 1.150 57.056 56.048 -0.236 0.000 1.330 169 H CB 0.103 29.672 29.762 -0.322 0.000 1.388 169 H HN 0.139 nan 8.280 nan 0.000 0.526 170 C N 0.946 120.179 119.300 -0.112 0.000 2.476 170 C HA -0.036 4.428 4.460 0.007 0.000 0.278 170 C C 2.778 177.701 174.990 -0.112 0.000 1.274 170 C CA 0.739 59.670 59.018 -0.145 0.000 1.713 170 C CB -0.619 27.113 27.740 -0.013 0.000 2.039 170 C HN 0.562 nan 8.230 nan 0.000 0.484 171 K N 1.270 121.633 120.400 -0.063 0.000 2.044 171 K HA -0.181 4.143 4.320 0.007 0.000 0.210 171 K C 2.204 178.757 176.600 -0.078 0.000 1.049 171 K CA 1.802 58.057 56.287 -0.053 0.000 0.927 171 K CB -0.353 32.128 32.500 -0.032 0.000 0.713 171 K HN 0.494 nan 8.250 nan 0.000 0.443 172 A N 0.937 123.710 122.820 -0.079 0.000 1.933 172 A HA -0.170 4.154 4.320 0.007 0.000 0.218 172 A C 2.139 179.682 177.584 -0.067 0.000 1.175 172 A CA 2.037 54.041 52.037 -0.056 0.000 0.628 172 A CB -0.534 18.465 19.000 -0.002 0.000 0.814 172 A HN 0.262 nan 8.150 nan 0.000 0.444 173 S N -0.068 115.571 115.700 -0.103 0.000 2.399 173 S HA -0.163 4.311 4.470 0.007 0.000 0.231 173 S C 1.942 176.542 174.600 -0.000 0.000 1.022 173 S CA 1.274 59.492 58.200 0.030 0.000 0.983 173 S CB -0.336 62.829 63.200 -0.059 0.000 0.803 173 S HN 0.629 nan 8.310 nan 0.000 0.480 174 R N 1.170 121.610 120.500 -0.100 0.000 2.096 174 R HA 0.010 4.354 4.340 0.007 0.000 0.235 174 R C 2.603 178.672 176.300 -0.385 0.000 1.127 174 R CA 1.210 57.150 56.100 -0.268 0.000 0.968 174 R CB -0.236 29.901 30.300 -0.272 0.000 0.861 174 R HN 0.376 nan 8.270 nan 0.000 0.440 175 R N 0.095 120.446 120.500 -0.248 0.000 2.066 175 R HA -0.076 4.268 4.340 0.007 0.000 0.232 175 R C 2.344 178.493 176.300 -0.252 0.000 1.131 175 R CA 1.354 57.328 56.100 -0.210 0.000 0.955 175 R CB -0.490 29.726 30.300 -0.139 0.000 0.851 175 R HN 0.037 nan 8.270 nan 0.000 0.432 176 V N 0.499 120.205 119.914 -0.346 0.000 2.332 176 V HA -0.287 3.836 4.120 0.007 0.000 0.248 176 V C 2.422 177.939 176.094 -0.961 0.000 1.055 176 V CA 2.128 64.048 62.300 -0.635 0.000 1.038 176 V CB -0.504 30.662 31.823 -1.094 0.000 0.651 176 V HN 0.382 nan 8.190 nan 0.000 0.450 177 S N -0.203 115.028 115.700 -0.781 0.000 2.359 177 S HA -0.219 4.255 4.470 0.007 0.000 0.224 177 S C 2.147 176.644 174.600 -0.172 0.000 1.035 177 S CA 1.731 59.635 58.200 -0.493 0.000 1.018 177 S CB -0.382 62.902 63.200 0.140 0.000 0.876 177 S HN 0.634 nan 8.310 nan 0.000 0.448 178 A N 0.149 122.886 122.820 -0.138 0.000 1.972 178 A HA -0.070 4.254 4.320 0.007 0.000 0.219 178 A C 2.015 179.595 177.584 -0.007 0.000 1.169 178 A CA 1.761 53.804 52.037 0.010 0.000 0.635 178 A CB -1.123 17.852 19.000 -0.043 0.000 0.810 178 A HN 0.811 nan 8.150 nan 0.000 0.446 179 Y N -0.129 120.053 120.300 -0.195 0.000 2.181 179 Y HA -0.206 4.349 4.550 0.007 0.000 0.288 179 Y C 1.844 177.756 175.900 0.019 0.000 1.146 179 Y CA 1.386 59.407 58.100 -0.131 0.000 1.164 179 Y CB -0.625 37.734 38.460 -0.167 0.000 0.982 179 Y HN 0.250 nan 8.280 nan 0.000 0.515 180 F N 0.640 120.377 119.950 -0.355 0.000 2.069 180 F HA -0.091 4.441 4.527 0.008 0.000 0.298 180 F C 2.785 178.450 175.800 -0.226 0.000 1.113 180 F CA 1.177 58.948 58.000 -0.381 0.000 1.214 180 F CB -1.529 37.352 39.000 -0.199 0.000 0.978 180 F HN 0.173 nan 8.300 nan 0.000 0.474 181 G N -0.623 108.248 108.800 0.120 0.000 2.446 181 G HA2 -0.258 3.706 3.960 0.007 0.000 0.217 181 G HA3 -0.258 3.706 3.960 0.007 0.000 0.217 181 G C 1.618 176.512 174.900 -0.011 0.000 1.168 181 G CA 0.940 46.118 45.100 0.130 0.000 0.771 181 G HN 0.352 nan 8.290 nan 0.000 0.551 182 E N 0.031 120.036 120.200 -0.326 0.000 2.033 182 E HA -0.174 4.180 4.350 0.007 0.000 0.199 182 E C 2.791 179.277 176.600 -0.190 0.000 1.011 182 E CA 1.412 57.509 56.400 -0.506 0.000 0.815 182 E CB -0.074 29.359 29.700 -0.445 0.000 0.755 182 E HN 0.325 nan 8.360 nan 0.000 0.451 183 Q N -0.211 119.472 119.800 -0.196 0.000 2.226 183 Q HA -0.100 4.244 4.340 0.007 0.000 0.204 183 Q C 2.135 178.079 176.000 -0.093 0.000 0.975 183 Q CA 1.025 56.738 55.803 -0.150 0.000 0.866 183 Q CB 0.090 28.662 28.738 -0.276 0.000 0.915 183 Q HN 0.387 nan 8.270 nan 0.000 0.440 184 L N -1.494 119.686 121.223 -0.071 0.000 2.590 184 L HA 0.256 4.600 4.340 0.007 0.000 0.227 184 L C 1.077 177.946 176.870 -0.003 0.000 1.099 184 L CA 0.361 55.176 54.840 -0.042 0.000 0.872 184 L CB 0.164 42.192 42.059 -0.051 0.000 1.088 184 L HN 0.265 nan 8.230 nan 0.000 0.479 185 G N 0.907 109.723 108.800 0.027 0.000 2.147 185 G HA2 -0.269 3.694 3.960 0.007 0.000 0.244 185 G HA3 -0.269 3.694 3.960 0.007 0.000 0.244 185 G C 0.242 175.187 174.900 0.074 0.000 1.005 185 G CA 0.523 45.661 45.100 0.062 0.000 0.713 185 G HN 0.330 nan 8.290 nan 0.000 0.515 186 T N 0.494 115.100 114.554 0.087 0.000 3.172 186 T HA 0.605 4.959 4.350 0.007 0.000 0.320 186 T C -2.955 171.816 174.700 0.118 0.000 1.085 186 T CA -0.688 61.465 62.100 0.089 0.000 1.052 186 T CB 2.443 71.348 68.868 0.062 0.000 1.107 186 T HN 0.047 nan 8.240 nan 0.000 0.458 187 P HA 0.200 nan 4.420 nan 0.000 0.266 187 P C -0.485 176.880 177.300 0.108 0.000 1.195 187 P CA -0.089 63.090 63.100 0.131 0.000 0.768 187 P CB 0.614 32.364 31.700 0.083 0.000 0.838 188 S N 2.405 118.189 115.700 0.140 0.000 2.489 188 S HA 0.251 4.725 4.470 0.007 0.000 0.277 188 S C -0.203 174.416 174.600 0.032 0.000 1.230 188 S CA -0.676 57.620 58.200 0.160 0.000 1.053 188 S CB -0.111 63.280 63.200 0.318 0.000 0.955 188 S HN 0.177 nan 8.310 nan 0.000 0.488 189 V N 7.533 127.431 119.914 -0.027 0.000 2.408 189 V HA 0.280 4.404 4.120 0.007 0.000 0.267 189 V C 0.411 176.483 176.094 -0.036 0.000 1.047 189 V CA -0.192 62.014 62.300 -0.158 0.000 0.937 189 V CB 0.963 32.616 31.823 -0.283 0.000 0.999 189 V HN 0.940 nan 8.190 nan 0.000 0.472 190 M N 6.558 126.119 119.600 -0.065 0.000 2.080 190 M HA 0.314 4.798 4.480 0.007 0.000 0.350 190 M C 0.005 176.290 176.300 -0.025 0.000 1.143 190 M CA -0.113 55.215 55.300 0.046 0.000 1.064 190 M CB 0.167 32.904 32.600 0.229 0.000 1.429 190 M HN 0.738 nan 8.290 nan 0.000 0.418 191 N N 5.470 124.146 118.700 -0.040 0.000 2.488 191 N HA 0.295 5.039 4.740 0.007 0.000 0.274 191 N C -1.333 174.153 175.510 -0.041 0.000 1.111 191 N CA -0.141 52.882 53.050 -0.045 0.000 0.974 191 N CB 0.893 39.382 38.487 0.004 0.000 1.089 191 N HN 0.698 nan 8.380 nan 0.000 0.465 192 I N 3.623 124.162 120.570 -0.050 0.000 2.330 192 I HA 0.248 4.422 4.170 0.007 0.000 0.289 192 I C -0.887 175.233 176.117 0.005 0.000 1.001 192 I CA -0.740 60.540 61.300 -0.034 0.000 1.193 192 I CB 0.840 38.800 38.000 -0.067 0.000 1.345 192 I HN 0.527 nan 8.210 nan 0.000 0.461 193 W N 9.640 130.907 121.300 -0.055 0.000 2.739 193 W HA 0.742 5.407 4.660 0.008 0.000 0.331 193 W C -1.399 175.116 176.519 -0.007 0.000 1.049 193 W CA -0.799 56.529 57.345 -0.028 0.000 1.234 193 W CB 1.229 30.697 29.460 0.014 0.000 1.404 193 W HN 0.338 nan 8.180 nan 0.000 0.477 194 I N 4.566 124.378 120.570 -1.264 0.000 2.828 194 I HA 0.664 4.838 4.170 0.007 0.000 0.302 194 I C -2.122 172.943 176.117 -1.753 0.000 1.101 194 I CA -2.726 57.837 61.300 -1.229 0.000 1.031 194 I CB 3.015 40.633 38.000 -0.636 0.000 1.231 194 I HN 0.274 nan 8.210 nan 0.000 0.427 195 P HA 0.100 nan 4.420 nan 0.000 0.252 195 P C -0.544 176.408 177.300 -0.580 0.000 1.218 195 P CA 0.137 62.696 63.100 -0.902 0.000 0.807 195 P CB -0.150 31.258 31.700 -0.487 0.000 1.072 196 D N 1.216 121.255 120.400 -0.602 0.000 2.877 196 D HA 0.254 4.898 4.640 0.007 0.000 0.220 196 D C 1.288 177.257 176.300 -0.550 0.000 1.089 196 D CA 1.551 55.209 54.000 -0.571 0.000 0.811 196 D CB -0.182 40.434 40.800 -0.306 0.000 1.162 196 D HN 0.266 nan 8.370 nan 0.000 0.513 197 G N 0.482 108.880 108.800 -0.670 0.000 2.320 197 G HA2 0.448 4.412 3.960 0.007 0.000 0.296 197 G HA3 0.448 4.412 3.960 0.007 0.000 0.296 197 G C -1.580 173.179 174.900 -0.236 0.000 1.306 197 G CA -0.921 43.913 45.100 -0.442 0.000 0.836 197 G HN 0.242 nan 8.290 nan 0.000 0.517 198 M N 0.573 120.220 119.600 0.077 0.000 2.395 198 M HA 0.372 4.856 4.480 0.007 0.000 0.307 198 M C 0.969 177.324 176.300 0.092 0.000 1.091 198 M CA -0.763 54.631 55.300 0.157 0.000 0.919 198 M CB 2.154 34.939 32.600 0.308 0.000 1.662 198 M HN 0.866 nan 8.290 nan 0.000 0.440 199 K N 1.244 121.674 120.400 0.050 0.000 2.057 199 K HA -0.084 4.240 4.320 0.007 0.000 0.206 199 K C 0.344 176.971 176.600 0.046 0.000 1.050 199 K CA 1.539 57.849 56.287 0.038 0.000 0.935 199 K CB 0.431 32.942 32.500 0.019 0.000 0.715 199 K HN 0.590 nan 8.250 nan 0.000 0.439 200 D N -0.742 119.688 120.400 0.051 0.000 2.650 200 D HA 0.195 4.839 4.640 0.007 0.000 0.255 200 D C -0.379 175.942 176.300 0.035 0.000 1.135 200 D CA -0.844 53.177 54.000 0.035 0.000 1.099 200 D CB 0.926 41.737 40.800 0.019 0.000 1.273 200 D HN -0.091 nan 8.370 nan 0.000 0.628 201 I N 1.579 122.157 120.570 0.012 0.000 2.943 201 I HA -0.056 4.118 4.170 0.007 0.000 0.296 201 I C 0.639 176.746 176.117 -0.018 0.000 1.220 201 I CA 0.966 62.264 61.300 -0.004 0.000 1.409 201 I CB -1.351 36.641 38.000 -0.012 0.000 1.374 201 I HN 0.080 nan 8.210 nan 0.000 0.545 202 T N 6.467 120.990 114.554 -0.053 0.000 2.867 202 T HA 0.402 4.755 4.350 0.007 0.000 0.282 202 T C 1.409 176.028 174.700 -0.134 0.000 1.000 202 T CA -0.582 61.453 62.100 -0.107 0.000 1.042 202 T CB 2.626 71.356 68.868 -0.231 0.000 0.973 202 T HN 0.359 nan 8.240 nan 0.000 0.465 203 V N 0.863 120.706 119.914 -0.119 0.000 2.426 203 V HA 0.083 4.207 4.120 0.007 0.000 0.242 203 V C 0.769 176.783 176.094 -0.134 0.000 1.036 203 V CA 0.992 63.230 62.300 -0.104 0.000 1.044 203 V CB -0.026 31.753 31.823 -0.074 0.000 0.688 203 V HN 0.796 nan 8.190 nan 0.000 0.462 204 D N -0.506 119.797 120.400 -0.162 0.000 2.462 204 D HA 0.281 4.925 4.640 0.007 0.000 0.249 204 D C 1.025 177.172 176.300 -0.256 0.000 1.117 204 D CA -0.274 53.625 54.000 -0.169 0.000 0.900 204 D CB 0.944 41.674 40.800 -0.116 0.000 1.039 204 D HN 0.042 nan 8.370 nan 0.000 0.516 205 R N 1.790 122.089 120.500 -0.336 0.000 2.236 205 R HA 0.017 4.361 4.340 0.007 0.000 0.208 205 R C 1.726 177.971 176.300 -0.092 0.000 1.036 205 R CA 0.331 56.150 56.100 -0.469 0.000 1.001 205 R CB 0.269 30.310 30.300 -0.431 0.000 0.896 205 R HN 0.327 nan 8.270 nan 0.000 0.464 206 L N 0.454 121.640 121.223 -0.061 0.000 2.007 206 L HA 0.039 4.383 4.340 0.007 0.000 0.205 206 L C 2.217 179.098 176.870 0.018 0.000 1.073 206 L CA 1.900 56.743 54.840 0.005 0.000 0.744 206 L CB -0.787 41.270 42.059 -0.002 0.000 0.898 206 L HN 0.083 nan 8.230 nan 0.000 0.435 207 A N 0.327 123.138 122.820 -0.015 0.000 1.896 207 A HA -0.202 4.122 4.320 0.007 0.000 0.220 207 A C 0.092 177.666 177.584 -0.017 0.000 1.206 207 A CA 2.514 54.540 52.037 -0.020 0.000 0.647 207 A CB -2.327 16.643 19.000 -0.050 0.000 0.828 207 A HN 0.482 nan 8.150 nan 0.000 0.455 208 P HA -0.122 nan 4.420 nan 0.000 0.218 208 P C 1.459 178.739 177.300 -0.033 0.000 1.149 208 P CA 1.329 64.408 63.100 -0.036 0.000 0.817 208 P CB -0.129 31.587 31.700 0.027 0.000 0.785 209 R N -0.551 119.949 120.500 -0.000 0.000 2.092 209 R HA -0.094 4.250 4.340 0.007 0.000 0.231 209 R C 2.469 178.844 176.300 0.126 0.000 1.119 209 R CA 1.258 57.338 56.100 -0.033 0.000 0.970 209 R CB -0.500 29.824 30.300 0.040 0.000 0.864 209 R HN 0.327 nan 8.270 nan 0.000 0.440 210 Q N -0.028 119.834 119.800 0.104 0.000 2.050 210 Q HA -0.136 4.208 4.340 0.007 0.000 0.202 210 Q C 2.126 178.188 176.000 0.102 0.000 0.980 210 Q CA 1.385 57.255 55.803 0.113 0.000 0.840 210 Q CB -0.030 28.750 28.738 0.070 0.000 0.898 210 Q HN 0.280 nan 8.270 nan 0.000 0.424 211 R N 0.109 120.645 120.500 0.059 0.000 2.092 211 R HA -0.126 4.218 4.340 0.007 0.000 0.231 211 R C 2.291 178.635 176.300 0.073 0.000 1.119 211 R CA 0.859 56.994 56.100 0.058 0.000 0.970 211 R CB -0.363 29.954 30.300 0.028 0.000 0.864 211 R HN 0.182 nan 8.270 nan 0.000 0.440 212 L N 1.174 122.421 121.223 0.040 0.000 2.017 212 L HA -0.140 4.204 4.340 0.007 0.000 0.208 212 L C 2.038 179.007 176.870 0.166 0.000 1.073 212 L CA 1.499 56.352 54.840 0.022 0.000 0.745 212 L CB -0.774 41.153 42.059 -0.220 0.000 0.894 212 L HN 0.097 nan 8.230 nan 0.000 0.432 213 L N 0.275 121.684 121.223 0.311 0.000 1.990 213 L HA -0.181 4.163 4.340 0.007 0.000 0.213 213 L C 2.554 179.582 176.870 0.263 0.000 1.072 213 L CA 2.360 57.416 54.840 0.360 0.000 0.755 213 L CB -1.532 40.716 42.059 0.315 0.000 0.889 213 L HN 0.347 nan 8.230 nan 0.000 0.432 214 A N -0.687 122.243 122.820 0.183 0.000 1.877 214 A HA -0.118 4.206 4.320 0.007 0.000 0.216 214 A C 2.454 180.119 177.584 0.135 0.000 1.186 214 A CA 2.227 54.350 52.037 0.143 0.000 0.620 214 A CB -1.266 17.798 19.000 0.106 0.000 0.822 214 A HN 0.603 nan 8.150 nan 0.000 0.443 215 A N -0.363 122.530 122.820 0.121 0.000 1.908 215 A HA -0.071 4.253 4.320 0.007 0.000 0.218 215 A C 2.194 179.843 177.584 0.107 0.000 1.181 215 A CA 1.582 53.683 52.037 0.108 0.000 0.627 215 A CB -0.644 18.417 19.000 0.102 0.000 0.818 215 A HN 0.481 nan 8.150 nan 0.000 0.445 216 L N -0.624 120.658 121.223 0.099 0.000 2.046 216 L HA -0.196 4.148 4.340 0.007 0.000 0.208 216 L C 2.146 179.140 176.870 0.206 0.000 1.077 216 L CA 1.420 56.302 54.840 0.071 0.000 0.747 216 L CB -0.663 41.265 42.059 -0.219 0.000 0.896 216 L HN 0.292 nan 8.230 nan 0.000 0.432 217 D N -0.163 120.402 120.400 0.274 0.000 2.123 217 D HA -0.231 4.412 4.640 0.007 0.000 0.196 217 D C 2.049 178.439 176.300 0.150 0.000 0.992 217 D CA 1.229 55.374 54.000 0.242 0.000 0.833 217 D CB 0.011 40.927 40.800 0.193 0.000 0.954 217 D HN 0.353 nan 8.370 nan 0.000 0.455 218 E N 0.200 120.474 120.200 0.123 0.000 2.051 218 E HA -0.129 4.225 4.350 0.007 0.000 0.192 218 E C 2.116 178.766 176.600 0.082 0.000 0.991 218 E CA 0.627 57.080 56.400 0.090 0.000 0.799 218 E CB 0.099 29.847 29.700 0.080 0.000 0.748 218 E HN -0.036 nan 8.360 nan 0.000 0.449 219 V N 1.778 121.745 119.914 0.088 0.000 2.453 219 V HA -0.253 3.871 4.120 0.007 0.000 0.252 219 V C 2.175 178.314 176.094 0.076 0.000 1.068 219 V CA 1.994 64.335 62.300 0.069 0.000 1.070 219 V CB -0.567 31.296 31.823 0.066 0.000 0.664 219 V HN 0.462 nan 8.190 nan 0.000 0.461 220 I N -1.485 119.151 120.570 0.111 0.000 3.904 220 I HA 0.152 4.326 4.170 0.007 0.000 0.333 220 I C 2.132 178.302 176.117 0.089 0.000 1.361 220 I CA 0.675 62.043 61.300 0.115 0.000 1.116 220 I CB -0.160 37.937 38.000 0.162 0.000 1.028 220 I HN 0.209 nan 8.210 nan 0.000 0.398 221 S N 0.758 116.502 115.700 0.074 0.000 2.383 221 S HA -0.222 4.252 4.470 0.007 0.000 0.229 221 S C 1.054 175.679 174.600 0.040 0.000 1.030 221 S CA 0.746 58.979 58.200 0.056 0.000 1.002 221 S CB -0.556 62.674 63.200 0.051 0.000 0.829 221 S HN 0.723 nan 8.310 nan 0.000 0.467 222 E N 1.739 121.957 120.200 0.030 0.000 2.265 222 E HA 0.163 4.517 4.350 0.007 0.000 0.272 222 E C -0.884 175.730 176.600 0.023 0.000 1.067 222 E CA -0.311 56.099 56.400 0.016 0.000 0.900 222 E CB 0.338 30.035 29.700 -0.005 0.000 1.017 222 E HN 0.125 nan 8.360 nan 0.000 0.431 223 K N 4.087 124.503 120.400 0.027 0.000 2.339 223 K HA 0.282 4.606 4.320 0.007 0.000 0.286 223 K C -0.640 175.982 176.600 0.037 0.000 1.050 223 K CA 0.019 56.328 56.287 0.038 0.000 0.956 223 K CB 0.536 33.057 32.500 0.035 0.000 0.990 223 K HN 0.419 nan 8.250 nan 0.000 0.475 224 L N 2.069 123.328 121.223 0.061 0.000 2.319 224 L HA 0.439 4.782 4.340 0.007 0.000 0.267 224 L C 0.158 177.086 176.870 0.097 0.000 1.011 224 L CA -1.351 53.533 54.840 0.074 0.000 0.818 224 L CB 1.319 43.392 42.059 0.022 0.000 1.316 224 L HN 0.527 nan 8.230 nan 0.000 0.432 225 N N 2.377 121.140 118.700 0.106 0.000 2.416 225 N HA 0.093 4.837 4.740 0.007 0.000 0.265 225 N C -1.818 173.670 175.510 -0.036 0.000 1.195 225 N CA -1.609 51.433 53.050 -0.013 0.000 0.943 225 N CB 1.200 39.595 38.487 -0.152 0.000 1.115 225 N HN 0.282 nan 8.380 nan 0.000 0.481 226 P HA -0.124 nan 4.420 nan 0.000 0.220 226 P C 0.551 177.813 177.300 -0.063 0.000 1.144 226 P CA 0.997 64.084 63.100 -0.021 0.000 0.800 226 P CB 0.151 31.839 31.700 -0.021 0.000 0.772 227 A N -1.578 121.123 122.820 -0.198 0.000 2.119 227 A HA -0.102 4.222 4.320 0.007 0.000 0.216 227 A C 1.557 179.056 177.584 -0.141 0.000 1.152 227 A CA 1.054 52.961 52.037 -0.217 0.000 0.708 227 A CB -1.200 17.581 19.000 -0.366 0.000 0.805 227 A HN 0.323 nan 8.150 nan 0.000 0.460 228 H N -3.783 115.336 119.070 0.081 0.000 3.058 228 H HA 0.224 4.784 4.556 0.006 0.000 0.258 228 H C -0.118 175.298 175.328 0.148 0.000 1.015 228 H CA 0.249 56.355 56.048 0.097 0.000 1.210 228 H CB 0.515 30.335 29.762 0.098 0.000 1.481 228 H HN 0.613 nan 8.280 nan 0.000 0.492 229 H N 0.045 119.190 119.070 0.124 0.000 2.947 229 H HA 0.437 4.998 4.556 0.007 0.000 0.354 229 H C -1.760 173.585 175.328 0.028 0.000 1.085 229 H CA -0.678 55.413 56.048 0.071 0.000 1.253 229 H CB 0.993 30.797 29.762 0.070 0.000 1.757 229 H HN 0.007 nan 8.280 nan 0.000 0.523 230 I N 4.022 124.127 120.570 -0.775 0.000 2.465 230 I HA 0.238 4.412 4.170 0.007 0.000 0.291 230 I C -0.687 175.034 176.117 -0.661 0.000 1.014 230 I CA -0.785 60.175 61.300 -0.568 0.000 1.093 230 I CB 1.850 39.662 38.000 -0.313 0.000 1.267 230 I HN 0.567 nan 8.210 nan 0.000 0.431 231 D N 5.654 125.847 120.400 -0.345 0.000 2.225 231 D HA 0.608 5.252 4.640 0.007 0.000 0.248 231 D C -0.517 175.733 176.300 -0.084 0.000 1.096 231 D CA -0.010 53.917 54.000 -0.122 0.000 0.863 231 D CB 2.180 43.009 40.800 0.048 0.000 1.156 231 D HN 0.572 nan 8.370 nan 0.000 0.450 232 A N 1.554 124.325 122.820 -0.080 0.000 2.414 232 A HA 0.648 4.972 4.320 0.007 0.000 0.306 232 A C -0.602 176.908 177.584 -0.122 0.000 1.054 232 A CA -0.740 51.244 52.037 -0.089 0.000 0.724 232 A CB 1.551 20.478 19.000 -0.121 0.000 1.267 232 A HN 0.334 nan 8.150 nan 0.000 0.418 233 V N -0.517 119.286 119.914 -0.184 0.000 2.540 233 V HA 0.765 4.889 4.120 0.007 0.000 0.302 233 V C -0.425 175.348 176.094 -0.534 0.000 1.035 233 V CA -0.595 61.438 62.300 -0.445 0.000 0.873 233 V CB 1.469 32.936 31.823 -0.594 0.000 0.992 233 V HN 0.955 nan 8.190 nan 0.000 0.428 234 E N 3.312 123.186 120.200 -0.544 0.000 2.129 234 E HA 0.529 4.883 4.350 0.007 0.000 0.268 234 E C 0.136 176.759 176.600 0.039 0.000 0.900 234 E CA -0.372 55.911 56.400 -0.195 0.000 0.755 234 E CB 1.619 31.339 29.700 0.033 0.000 1.117 234 E HN 1.067 nan 8.360 nan 0.000 0.410 235 S N 4.136 120.001 115.700 0.275 0.000 2.624 235 S HA 0.393 4.867 4.470 0.007 0.000 0.263 235 S C -0.109 174.687 174.600 0.326 0.000 1.287 235 S CA -0.588 57.914 58.200 0.504 0.000 0.990 235 S CB 1.337 64.803 63.200 0.443 0.000 0.950 235 S HN 0.540 nan 8.310 nan 0.000 0.561 236 K N 0.113 120.583 120.400 0.117 0.000 2.557 236 K HA 0.372 4.696 4.320 0.007 0.000 0.261 236 K C -0.071 176.400 176.600 -0.215 0.000 0.932 236 K CA -0.766 55.413 56.287 -0.181 0.000 0.829 236 K CB 1.534 33.936 32.500 -0.163 0.000 1.358 236 K HN 0.488 nan 8.250 nan 0.000 0.430 237 L N 4.187 125.226 121.223 -0.306 0.000 2.034 237 L HA 0.322 4.666 4.340 0.007 0.000 0.203 237 L C -0.059 176.838 176.870 0.045 0.000 1.074 237 L CA 1.590 56.347 54.840 -0.138 0.000 0.748 237 L CB -0.093 41.883 42.059 -0.139 0.000 0.905 237 L HN 0.646 nan 8.230 nan 0.000 0.439 238 F N -2.380 117.461 119.950 -0.181 0.000 2.713 238 F HA 0.736 5.267 4.527 0.006 0.000 0.311 238 F C -0.395 175.367 175.800 -0.062 0.000 1.141 238 F CA -0.598 57.338 58.000 -0.106 0.000 0.939 238 F CB 0.533 39.493 39.000 -0.067 0.000 1.325 238 F HN -0.009 nan 8.300 nan 0.000 0.453 239 G N 1.272 110.011 108.800 -0.102 0.000 2.642 239 G HA2 0.597 4.561 3.960 0.007 0.000 0.293 239 G HA3 0.597 4.561 3.960 0.007 0.000 0.293 239 G C -1.478 173.486 174.900 0.107 0.000 1.341 239 G CA -1.195 43.837 45.100 -0.113 0.000 0.916 239 G HN 0.712 nan 8.290 nan 0.000 0.474 240 I N 1.379 122.001 120.570 0.087 0.000 2.668 240 I HA 0.258 4.432 4.170 0.007 0.000 0.285 240 I C 1.562 177.695 176.117 0.027 0.000 1.168 240 I CA 1.678 63.005 61.300 0.044 0.000 1.424 240 I CB 0.052 38.014 38.000 -0.063 0.000 1.377 240 I HN 1.194 nan 8.210 nan 0.000 0.560 241 G N 5.175 113.989 108.800 0.024 0.000 2.175 241 G HA2 -0.142 3.822 3.960 0.007 0.000 0.244 241 G HA3 -0.142 3.822 3.960 0.007 0.000 0.244 241 G C 0.432 175.330 174.900 -0.003 0.000 0.982 241 G CA 0.142 45.244 45.100 0.003 0.000 0.641 241 G HN 1.189 nan 8.290 nan 0.000 0.527 242 A N -0.584 122.251 122.820 0.025 0.000 3.214 242 A HA 0.681 5.005 4.320 0.007 0.000 0.203 242 A C 0.698 178.331 177.584 0.082 0.000 0.960 242 A CA 0.934 52.974 52.037 0.004 0.000 1.113 242 A CB 0.207 19.159 19.000 -0.081 0.000 1.280 242 A HN 0.169 nan 8.150 nan 0.000 0.573 243 E N 0.019 120.285 120.200 0.110 0.000 2.150 243 E HA -0.078 4.276 4.350 0.007 0.000 0.193 243 E C 1.831 178.480 176.600 0.081 0.000 0.985 243 E CA 1.836 58.322 56.400 0.142 0.000 0.814 243 E CB 0.066 29.791 29.700 0.042 0.000 0.752 243 E HN 0.527 nan 8.360 nan 0.000 0.466 244 S N -0.759 114.990 115.700 0.082 0.000 2.470 244 S HA 0.037 4.511 4.470 0.007 0.000 0.225 244 S C -0.219 174.496 174.600 0.192 0.000 1.006 244 S CA 0.235 58.492 58.200 0.095 0.000 0.934 244 S CB 0.102 63.348 63.200 0.076 0.000 0.778 244 S HN 0.325 nan 8.310 nan 0.000 0.517 245 Y N 1.013 121.325 120.300 0.019 0.000 2.480 245 Y HA 0.436 4.990 4.550 0.006 0.000 0.329 245 Y C -1.739 174.155 175.900 -0.009 0.000 1.127 245 Y CA -0.910 57.197 58.100 0.012 0.000 1.037 245 Y CB 0.974 39.444 38.460 0.016 0.000 1.320 245 Y HN -0.206 nan 8.280 nan 0.000 0.446 246 T N 5.862 120.115 114.554 -0.502 0.000 2.809 246 T HA 0.336 4.690 4.350 0.007 0.000 0.284 246 T C 0.792 174.981 174.700 -0.852 0.000 0.992 246 T CA -0.538 61.207 62.100 -0.592 0.000 0.957 246 T CB 1.544 70.254 68.868 -0.263 0.000 0.942 246 T HN 0.576 nan 8.240 nan 0.000 0.439 247 V N 2.477 121.831 119.914 -0.934 0.000 2.255 247 V HA -0.018 4.106 4.120 0.007 0.000 0.247 247 V C 1.948 177.592 176.094 -0.749 0.000 1.051 247 V CA 1.814 63.665 62.300 -0.749 0.000 1.018 247 V CB -0.727 30.788 31.823 -0.513 0.000 0.641 247 V HN 1.006 nan 8.190 nan 0.000 0.445 248 G N 1.602 109.984 108.800 -0.696 0.000 3.064 248 G HA2 0.375 4.338 3.960 0.007 0.000 0.286 248 G HA3 0.375 4.338 3.960 0.007 0.000 0.286 248 G C 0.294 175.012 174.900 -0.304 0.000 0.834 248 G CA 0.436 45.054 45.100 -0.803 0.000 1.856 248 G HN 0.572 nan 8.290 nan 0.000 0.559 249 S N 1.270 116.840 115.700 -0.217 0.000 2.681 249 S HA 0.186 4.660 4.470 0.007 0.000 0.270 249 S C 1.535 176.244 174.600 0.181 0.000 1.209 249 S CA -0.363 57.848 58.200 0.019 0.000 0.988 249 S CB 1.329 64.565 63.200 0.061 0.000 1.006 249 S HN 0.357 nan 8.310 nan 0.000 0.558 250 N N 1.199 120.037 118.700 0.229 0.000 2.018 250 N HA -0.211 4.533 4.740 0.007 0.000 0.196 250 N C 1.377 177.060 175.510 0.288 0.000 1.043 250 N CA 2.333 55.583 53.050 0.334 0.000 0.856 250 N CB -0.879 37.861 38.487 0.421 0.000 1.042 250 N HN 0.735 nan 8.380 nan 0.000 0.423 251 E N -0.414 119.920 120.200 0.223 0.000 2.085 251 E HA -0.104 4.250 4.350 0.007 0.000 0.194 251 E C 1.772 178.455 176.600 0.138 0.000 0.994 251 E CA 1.015 57.511 56.400 0.159 0.000 0.801 251 E CB -0.624 29.152 29.700 0.127 0.000 0.743 251 E HN 0.508 nan 8.360 nan 0.000 0.453 252 F N -0.281 119.672 119.950 0.004 0.000 2.120 252 F HA -0.297 4.233 4.527 0.005 0.000 0.300 252 F C 1.641 177.434 175.800 -0.010 0.000 1.095 252 F CA 1.509 59.460 58.000 -0.081 0.000 1.249 252 F CB -0.093 38.746 39.000 -0.268 0.000 0.995 252 F HN 0.052 nan 8.300 nan 0.000 0.480 253 Y N -1.010 119.437 120.300 0.244 0.000 2.420 253 Y HA -0.043 4.511 4.550 0.006 0.000 0.292 253 Y C 2.218 178.192 175.900 0.123 0.000 1.119 253 Y CA 1.013 59.231 58.100 0.198 0.000 1.229 253 Y CB -0.795 37.819 38.460 0.255 0.000 1.026 253 Y HN 0.187 nan 8.280 nan 0.000 0.554 254 M N -0.020 119.733 119.600 0.255 0.000 2.132 254 M HA 0.012 4.496 4.480 0.007 0.000 0.263 254 M C 2.267 178.596 176.300 0.048 0.000 1.065 254 M CA 2.058 57.443 55.300 0.140 0.000 1.122 254 M CB -0.988 31.671 32.600 0.098 0.000 1.365 254 M HN 0.154 nan 8.290 nan 0.000 0.411 255 G N -1.303 107.493 108.800 -0.006 0.000 2.433 255 G HA2 -0.296 3.668 3.960 0.007 0.000 0.216 255 G HA3 -0.296 3.668 3.960 0.007 0.000 0.216 255 G C 1.518 176.363 174.900 -0.092 0.000 1.186 255 G CA 1.052 46.102 45.100 -0.084 0.000 0.779 255 G HN 0.556 nan 8.290 nan 0.000 0.543 256 Y N 1.850 122.023 120.300 -0.213 0.000 2.097 256 Y HA -0.109 4.444 4.550 0.005 0.000 0.282 256 Y C 3.038 178.927 175.900 -0.019 0.000 1.152 256 Y CA 1.994 60.001 58.100 -0.154 0.000 1.136 256 Y CB -0.282 38.085 38.460 -0.155 0.000 0.975 256 Y HN 0.253 nan 8.280 nan 0.000 0.498 257 A N -1.321 121.616 122.820 0.195 0.000 1.969 257 A HA -0.159 4.165 4.320 0.007 0.000 0.218 257 A C 2.203 179.799 177.584 0.021 0.000 1.169 257 A CA 2.104 54.218 52.037 0.130 0.000 0.635 257 A CB -1.167 17.925 19.000 0.154 0.000 0.810 257 A HN 0.506 nan 8.150 nan 0.000 0.445 258 T N 0.208 114.764 114.554 0.004 0.000 2.812 258 T HA -0.113 4.241 4.350 0.007 0.000 0.264 258 T C 2.369 177.038 174.700 -0.052 0.000 1.042 258 T CA 1.897 63.999 62.100 0.004 0.000 1.140 258 T CB -0.309 68.545 68.868 -0.023 0.000 0.870 258 T HN 0.782 nan 8.240 nan 0.000 0.445 259 S N 0.846 116.465 115.700 -0.135 0.000 2.436 259 S HA 0.063 4.537 4.470 0.007 0.000 0.228 259 S C 1.852 176.324 174.600 -0.214 0.000 1.014 259 S CA 0.498 58.594 58.200 -0.173 0.000 0.950 259 S CB -0.066 63.010 63.200 -0.207 0.000 0.784 259 S HN 0.202 nan 8.310 nan 0.000 0.504 260 R N 0.360 120.680 120.500 -0.300 0.000 2.437 260 R HA 0.371 4.715 4.340 0.007 0.000 0.257 260 R C -0.173 176.057 176.300 -0.117 0.000 0.927 260 R CA 0.027 55.965 56.100 -0.269 0.000 1.078 260 R CB -0.011 29.981 30.300 -0.513 0.000 1.161 260 R HN 0.192 nan 8.270 nan 0.000 0.529 261 Q N 0.306 120.060 119.800 -0.077 0.000 2.463 261 Q HA -0.164 4.180 4.340 0.007 0.000 0.299 261 Q C -0.316 175.692 176.000 0.013 0.000 1.353 261 Q CA 1.565 57.359 55.803 -0.014 0.000 0.828 261 Q CB -2.436 26.296 28.738 -0.010 0.000 1.157 261 Q HN 0.558 nan 8.270 nan 0.000 0.436 262 T N -3.628 110.949 114.554 0.039 0.000 2.910 262 T HA 0.823 5.177 4.350 0.007 0.000 0.279 262 T C 0.473 175.202 174.700 0.048 0.000 0.989 262 T CA -0.316 61.820 62.100 0.060 0.000 0.968 262 T CB 1.940 70.886 68.868 0.131 0.000 1.135 262 T HN 0.400 nan 8.240 nan 0.000 0.562 263 A N 0.172 123.004 122.820 0.020 0.000 2.304 263 A HA 0.654 4.978 4.320 0.007 0.000 0.271 263 A C -0.496 177.098 177.584 0.016 0.000 1.091 263 A CA -0.718 51.326 52.037 0.011 0.000 0.812 263 A CB 0.025 19.001 19.000 -0.040 0.000 1.056 263 A HN 0.883 nan 8.150 nan 0.000 0.489 264 L N 1.554 122.792 121.223 0.024 0.000 2.341 264 L HA 0.567 4.911 4.340 0.007 0.000 0.278 264 L C -0.483 176.375 176.870 -0.019 0.000 1.005 264 L CA -0.307 54.546 54.840 0.022 0.000 0.818 264 L CB 1.365 43.469 42.059 0.075 0.000 1.259 264 L HN 0.778 nan 8.230 nan 0.000 0.418 265 C N 6.645 125.900 119.300 -0.075 0.000 2.307 265 C HA 0.612 5.076 4.460 0.007 0.000 0.340 265 C C -0.305 174.645 174.990 -0.066 0.000 1.275 265 C CA -0.831 58.097 59.018 -0.149 0.000 1.811 265 C CB -0.727 26.832 27.740 -0.300 0.000 2.372 265 C HN 0.775 nan 8.230 nan 0.000 0.531 266 L N 6.566 127.757 121.223 -0.052 0.000 2.294 266 L HA 0.417 4.761 4.340 0.007 0.000 0.283 266 L C -0.091 176.788 176.870 0.016 0.000 1.015 266 L CA -0.016 54.862 54.840 0.063 0.000 0.831 266 L CB 0.943 43.018 42.059 0.026 0.000 1.217 266 L HN 0.666 nan 8.230 nan 0.000 0.420 267 D N 2.826 123.262 120.400 0.060 0.000 2.373 267 D HA 0.251 4.895 4.640 0.007 0.000 0.227 267 D C 0.851 177.209 176.300 0.098 0.000 1.091 267 D CA -0.206 53.736 54.000 -0.097 0.000 0.840 267 D CB 2.248 42.610 40.800 -0.730 0.000 1.060 267 D HN 0.637 nan 8.370 nan 0.000 0.502 268 A N 3.024 125.883 122.820 0.065 0.000 2.139 268 A HA -0.080 4.244 4.320 0.007 0.000 0.221 268 A C 1.750 179.405 177.584 0.118 0.000 1.159 268 A CA 1.596 53.686 52.037 0.089 0.000 0.662 268 A CB -0.140 18.869 19.000 0.015 0.000 0.796 268 A HN 0.605 nan 8.150 nan 0.000 0.463 269 G N -2.963 105.872 108.800 0.059 0.000 3.126 269 G HA2 0.147 4.111 3.960 0.007 0.000 0.224 269 G HA3 0.147 4.111 3.960 0.007 0.000 0.224 269 G C 0.791 175.806 174.900 0.192 0.000 1.142 269 G CA 0.062 45.196 45.100 0.057 0.000 0.759 269 G HN 0.777 nan 8.290 nan 0.000 0.550 270 H N -0.813 118.244 119.070 -0.021 0.000 2.507 270 H HA 0.344 4.904 4.556 0.006 0.000 0.294 270 H C -0.282 174.625 175.328 -0.701 0.000 1.064 270 H CA -0.443 55.399 56.048 -0.342 0.000 1.138 270 H CB 0.348 29.840 29.762 -0.450 0.000 1.515 270 H HN 0.230 nan 8.280 nan 0.000 0.547 271 F N -1.099 118.936 119.950 0.143 0.000 2.746 271 F HA 0.261 4.792 4.527 0.007 0.000 0.378 271 F C 0.737 176.591 175.800 0.090 0.000 1.165 271 F CA -1.091 56.988 58.000 0.132 0.000 1.089 271 F CB 0.592 39.691 39.000 0.164 0.000 1.439 271 F HN 0.056 nan 8.300 nan 0.000 0.516 272 H N -0.209 119.071 119.070 0.350 0.000 2.660 272 H HA 0.238 4.798 4.556 0.006 0.000 0.374 272 H C -2.302 173.138 175.328 0.186 0.000 1.291 272 H CA -1.121 55.063 56.048 0.227 0.000 1.437 272 H CB -0.377 29.491 29.762 0.176 0.000 1.509 272 H HN 0.056 nan 8.280 nan 0.000 0.614 273 P HA -0.007 nan 4.420 nan 0.000 0.271 273 P C 0.460 177.848 177.300 0.147 0.000 1.220 273 P CA 0.856 64.058 63.100 0.170 0.000 0.768 273 P CB 0.537 32.311 31.700 0.125 0.000 0.848 274 T N -1.074 113.544 114.554 0.108 0.000 6.974 274 T HA -0.298 4.056 4.350 0.007 0.000 0.287 274 T C 0.203 174.949 174.700 0.075 0.000 2.146 274 T CA 1.182 63.325 62.100 0.072 0.000 3.451 274 T CB -2.381 66.518 68.868 0.052 0.000 1.630 274 T HN 0.550 nan 8.240 nan 0.000 1.173 275 E N 1.175 121.455 120.200 0.133 0.000 2.338 275 E HA 0.491 4.845 4.350 0.007 0.000 0.272 275 E C 0.250 176.876 176.600 0.043 0.000 1.029 275 E CA -0.228 56.241 56.400 0.114 0.000 0.872 275 E CB 1.142 30.998 29.700 0.260 0.000 1.015 275 E HN 0.821 nan 8.360 nan 0.000 0.417 276 V N 3.734 123.615 119.914 -0.055 0.000 2.531 276 V HA 0.296 4.420 4.120 0.007 0.000 0.301 276 V C 0.933 176.907 176.094 -0.200 0.000 1.034 276 V CA -0.661 61.578 62.300 -0.101 0.000 0.865 276 V CB 1.214 33.000 31.823 -0.062 0.000 0.995 276 V HN 0.863 nan 8.190 nan 0.000 0.424 277 I N 1.815 122.241 120.570 -0.240 0.000 2.614 277 I HA -0.051 4.123 4.170 0.007 0.000 0.258 277 I C 2.228 178.259 176.117 -0.143 0.000 1.189 277 I CA 1.853 62.995 61.300 -0.264 0.000 1.462 277 I CB -0.259 37.609 38.000 -0.221 0.000 1.092 277 I HN 0.764 nan 8.210 nan 0.000 0.442 278 S N 1.358 116.996 115.700 -0.102 0.000 2.370 278 S HA -0.316 4.158 4.470 0.007 0.000 0.226 278 S C 1.678 176.243 174.600 -0.057 0.000 1.033 278 S CA 1.769 59.926 58.200 -0.072 0.000 1.011 278 S CB -0.906 62.255 63.200 -0.067 0.000 0.852 278 S HN 0.717 nan 8.310 nan 0.000 0.457 279 D N 1.660 122.019 120.400 -0.069 0.000 2.144 279 D HA -0.111 4.533 4.640 0.007 0.000 0.199 279 D C 1.837 178.107 176.300 -0.051 0.000 0.984 279 D CA 1.201 55.170 54.000 -0.051 0.000 0.834 279 D CB -0.191 40.575 40.800 -0.056 0.000 0.955 279 D HN 0.521 nan 8.370 nan 0.000 0.465 280 K N -0.151 120.198 120.400 -0.085 0.000 2.211 280 K HA -0.006 4.318 4.320 0.007 0.000 0.203 280 K C 2.133 178.715 176.600 -0.030 0.000 1.050 280 K CA 0.678 56.923 56.287 -0.070 0.000 0.945 280 K CB 0.015 32.440 32.500 -0.126 0.000 0.732 280 K HN 0.280 nan 8.250 nan 0.000 0.451 281 I N 1.609 122.162 120.570 -0.028 0.000 2.091 281 I HA -0.375 3.799 4.170 0.007 0.000 0.239 281 I C 2.543 178.662 176.117 0.002 0.000 1.061 281 I CA 1.846 63.144 61.300 -0.003 0.000 1.317 281 I CB -0.578 37.426 38.000 0.006 0.000 1.031 281 I HN 0.231 nan 8.210 nan 0.000 0.401 282 S N 0.946 116.643 115.700 -0.006 0.000 2.423 282 S HA -0.084 4.390 4.470 0.007 0.000 0.231 282 S C 2.095 176.663 174.600 -0.053 0.000 1.014 282 S CA 0.785 58.934 58.200 -0.084 0.000 0.965 282 S CB -0.483 62.602 63.200 -0.193 0.000 0.785 282 S HN 0.431 nan 8.310 nan 0.000 0.495 283 A N 2.024 124.844 122.820 0.000 0.000 1.874 283 A HA 0.486 4.809 4.320 0.007 0.000 0.214 283 A C 2.537 180.209 177.584 0.147 0.000 1.189 283 A CA 1.311 53.388 52.037 0.067 0.000 0.615 283 A CB -1.423 17.622 19.000 0.074 0.000 0.830 283 A HN 0.801 nan 8.150 nan 0.000 0.443 284 A N 0.788 123.674 122.820 0.109 0.000 1.933 284 A HA -0.157 4.167 4.320 0.007 0.000 0.218 284 A C 2.266 179.923 177.584 0.121 0.000 1.175 284 A CA 1.943 54.070 52.037 0.149 0.000 0.628 284 A CB -0.798 18.254 19.000 0.086 0.000 0.814 284 A HN 0.807 nan 8.150 nan 0.000 0.444 285 M N -1.063 118.558 119.600 0.035 0.000 2.539 285 M HA 0.053 4.537 4.480 0.007 0.000 0.261 285 M C 1.249 177.500 176.300 -0.080 0.000 1.069 285 M CA 1.441 56.736 55.300 -0.009 0.000 1.081 285 M CB -0.616 31.966 32.600 -0.029 0.000 1.412 285 M HN 0.245 nan 8.290 nan 0.000 0.482 286 L N -0.837 120.281 121.223 -0.175 0.000 2.478 286 L HA -0.030 4.314 4.340 0.007 0.000 0.223 286 L C 1.028 177.498 176.870 -0.667 0.000 1.140 286 L CA 0.855 55.413 54.840 -0.470 0.000 0.842 286 L CB -0.353 41.282 42.059 -0.707 0.000 0.953 286 L HN 0.359 nan 8.230 nan 0.000 0.452 287 Y N -1.933 118.359 120.300 -0.013 0.000 2.425 287 Y HA 0.217 4.771 4.550 0.006 0.000 0.261 287 Y C 0.464 176.361 175.900 -0.005 0.000 1.084 287 Y CA -0.780 57.315 58.100 -0.009 0.000 1.248 287 Y CB 0.625 39.081 38.460 -0.006 0.000 1.270 287 Y HN -0.118 nan 8.280 nan 0.000 0.524 288 V N -2.279 117.713 119.914 0.130 0.000 2.864 288 V HA 0.524 4.648 4.120 0.007 0.000 0.314 288 V C -2.085 174.039 176.094 0.051 0.000 1.073 288 V CA -2.254 60.100 62.300 0.091 0.000 0.956 288 V CB 2.255 34.135 31.823 0.094 0.000 1.023 288 V HN -0.231 nan 8.190 nan 0.000 0.435 289 P HA -0.002 nan 4.420 nan 0.000 0.216 289 P C 0.220 177.548 177.300 0.047 0.000 1.153 289 P CA 1.192 64.312 63.100 0.034 0.000 0.848 289 P CB 0.356 32.074 31.700 0.030 0.000 0.787 290 Q N -2.002 117.836 119.800 0.064 0.000 2.565 290 Q HA 0.679 5.023 4.340 0.007 0.000 0.294 290 Q C -1.384 174.673 176.000 0.095 0.000 1.005 290 Q CA -0.647 55.217 55.803 0.102 0.000 0.771 290 Q CB 2.248 31.088 28.738 0.171 0.000 1.486 290 Q HN -0.100 nan 8.270 nan 0.000 0.422 291 L N 1.700 123.003 121.223 0.134 0.000 2.431 291 L HA 0.556 4.899 4.340 0.007 0.000 0.266 291 L C -1.584 175.379 176.870 0.155 0.000 0.978 291 L CA -1.003 53.894 54.840 0.095 0.000 0.822 291 L CB 1.893 43.983 42.059 0.051 0.000 1.310 291 L HN 0.449 nan 8.230 nan 0.000 0.409 292 L N 4.756 126.013 121.223 0.057 0.000 2.287 292 L HA 0.566 4.909 4.340 0.007 0.000 0.287 292 L C -1.149 175.702 176.870 -0.032 0.000 1.022 292 L CA -0.056 54.805 54.840 0.035 0.000 0.814 292 L CB 1.243 43.252 42.059 -0.082 0.000 1.217 292 L HN 0.410 nan 8.230 nan 0.000 0.420 293 L N 5.796 127.036 121.223 0.029 0.000 2.280 293 L HA 0.434 4.778 4.340 0.007 0.000 0.287 293 L C -0.376 176.571 176.870 0.128 0.000 1.023 293 L CA -0.456 54.397 54.840 0.021 0.000 0.819 293 L CB 0.878 42.944 42.059 0.011 0.000 1.212 293 L HN 0.609 nan 8.230 nan 0.000 0.420 294 H N 2.939 121.982 119.070 -0.044 0.000 2.741 294 H HA 0.290 4.850 4.556 0.006 0.000 0.282 294 H C -0.515 174.760 175.328 -0.088 0.000 1.122 294 H CA -0.811 55.189 56.048 -0.080 0.000 1.293 294 H CB 1.537 31.223 29.762 -0.127 0.000 1.415 294 H HN 0.290 nan 8.280 nan 0.000 0.472 295 V N 3.407 123.342 119.914 0.036 0.000 2.498 295 V HA 0.202 4.325 4.120 0.007 0.000 0.279 295 V C 0.281 176.383 176.094 0.013 0.000 1.048 295 V CA 0.145 62.452 62.300 0.012 0.000 0.967 295 V CB 1.373 33.202 31.823 0.010 0.000 0.988 295 V HN 0.704 nan 8.190 nan 0.000 0.473 296 S N 4.268 119.978 115.700 0.016 0.000 2.552 296 S HA 0.550 5.023 4.470 0.007 0.000 0.272 296 S C -0.996 173.581 174.600 -0.038 0.000 1.150 296 S CA -0.894 57.318 58.200 0.020 0.000 0.849 296 S CB 1.557 64.713 63.200 -0.074 0.000 1.113 296 S HN 0.793 nan 8.310 nan 0.000 0.458 297 R N 3.115 123.568 120.500 -0.079 0.000 2.239 297 R HA 0.519 4.862 4.340 0.007 0.000 0.332 297 R C -2.656 173.539 176.300 -0.176 0.000 0.988 297 R CA -1.928 54.102 56.100 -0.118 0.000 0.859 297 R CB 1.118 31.340 30.300 -0.131 0.000 1.148 297 R HN 0.382 nan 8.270 nan 0.000 0.482 298 P HA 0.111 nan 4.420 nan 0.000 0.292 298 P C -0.883 176.259 177.300 -0.263 0.000 1.287 298 P CA -0.353 62.597 63.100 -0.249 0.000 0.800 298 P CB 1.739 33.354 31.700 -0.143 0.000 0.945 299 V N 6.028 125.714 119.914 -0.380 0.000 2.266 299 V HA 0.307 4.431 4.120 0.007 0.000 0.271 299 V C 1.191 177.247 176.094 -0.063 0.000 1.032 299 V CA -0.530 61.576 62.300 -0.322 0.000 0.806 299 V CB -0.138 31.294 31.823 -0.651 0.000 1.052 299 V HN 0.639 nan 8.190 nan 0.000 0.449 300 R N 0.884 121.405 120.500 0.036 0.000 3.977 300 R HA -0.158 4.186 4.340 0.007 0.000 0.428 300 R C 0.041 176.583 176.300 0.404 0.000 1.079 300 R CA 1.824 58.040 56.100 0.193 0.000 1.269 300 R CB -1.347 29.068 30.300 0.192 0.000 1.856 300 R HN 0.897 nan 8.270 nan 0.000 0.551 301 W N -1.400 119.958 121.300 0.096 0.000 2.791 301 W HA 0.288 4.952 4.660 0.006 0.000 0.419 301 W C -1.522 174.993 176.519 -0.007 0.000 1.082 301 W CA -0.611 56.833 57.345 0.165 0.000 1.154 301 W CB -0.043 29.562 29.460 0.242 0.000 1.472 301 W HN -0.133 nan 8.180 nan 0.000 0.584 302 D N 1.405 121.557 120.400 -0.414 0.000 2.801 302 D HA 0.162 4.806 4.640 0.007 0.000 0.232 302 D C 1.524 177.044 176.300 -1.301 0.000 1.128 302 D CA 0.705 54.314 54.000 -0.651 0.000 1.003 302 D CB 0.086 40.591 40.800 -0.491 0.000 1.110 302 D HN 0.441 nan 8.370 nan 0.000 0.477 303 S N 0.469 115.200 115.700 -1.615 0.000 2.522 303 S HA -0.105 4.369 4.470 0.007 0.000 0.227 303 S C 0.685 174.839 174.600 -0.744 0.000 0.986 303 S CA 0.076 57.289 58.200 -1.644 0.000 0.929 303 S CB -0.028 62.572 63.200 -1.001 0.000 0.769 303 S HN 0.438 nan 8.310 nan 0.000 0.529 304 D N 0.982 121.012 120.400 -0.617 0.000 2.870 304 D HA -0.134 4.510 4.640 0.007 0.000 0.228 304 D C -0.530 175.589 176.300 -0.303 0.000 1.147 304 D CA 0.886 54.545 54.000 -0.568 0.000 0.757 304 D CB -1.719 38.316 40.800 -1.276 0.000 1.091 304 D HN 0.563 nan 8.370 nan 0.000 0.429 305 H N -0.973 117.884 119.070 -0.355 0.000 2.597 305 H HA 0.338 4.898 4.556 0.006 0.000 0.370 305 H C 0.793 175.840 175.328 -0.468 0.000 1.281 305 H CA -0.245 55.612 56.048 -0.318 0.000 1.422 305 H CB 0.637 30.246 29.762 -0.256 0.000 1.524 305 H HN -0.176 nan 8.280 nan 0.000 0.607 306 V N 2.018 121.606 119.914 -0.544 0.000 2.763 306 V HA -0.052 4.072 4.120 0.007 0.000 0.306 306 V C 0.184 175.900 176.094 -0.631 0.000 1.059 306 V CA -0.174 61.468 62.300 -1.097 0.000 1.138 306 V CB 0.718 32.105 31.823 -0.727 0.000 0.940 306 V HN 0.421 nan 8.190 nan 0.000 0.489 307 V N 7.012 126.553 119.914 -0.622 0.000 2.529 307 V HA 0.118 4.242 4.120 0.007 0.000 0.292 307 V C 0.380 176.377 176.094 -0.161 0.000 1.028 307 V CA 0.300 62.476 62.300 -0.207 0.000 1.074 307 V CB 0.499 32.319 31.823 -0.005 0.000 0.958 307 V HN 0.543 nan 8.190 nan 0.000 0.481 308 L N 4.604 125.756 121.223 -0.119 0.000 2.365 308 L HA 0.517 4.861 4.340 0.007 0.000 0.267 308 L C -0.146 176.671 176.870 -0.087 0.000 1.033 308 L CA -1.003 53.783 54.840 -0.090 0.000 0.802 308 L CB 1.231 43.244 42.059 -0.077 0.000 1.267 308 L HN 0.435 nan 8.230 nan 0.000 0.457 309 L N 2.458 123.633 121.223 -0.081 0.000 2.375 309 L HA 0.256 4.600 4.340 0.007 0.000 0.276 309 L C -0.575 176.240 176.870 -0.093 0.000 1.162 309 L CA 0.100 54.874 54.840 -0.109 0.000 0.991 309 L CB -0.899 41.090 42.059 -0.116 0.000 1.315 309 L HN 0.610 nan 8.230 nan 0.000 0.431 310 D N 0.197 120.540 120.400 -0.096 0.000 2.687 310 D HA 0.282 4.926 4.640 0.007 0.000 0.264 310 D C 0.367 176.614 176.300 -0.090 0.000 1.091 310 D CA -0.587 53.365 54.000 -0.081 0.000 1.123 310 D CB 0.495 41.253 40.800 -0.070 0.000 1.407 310 D HN 0.133 nan 8.370 nan 0.000 0.591 311 D N -0.443 119.913 120.400 -0.073 0.000 2.106 311 D HA -0.197 4.447 4.640 0.007 0.000 0.191 311 D C 1.473 177.726 176.300 -0.077 0.000 0.997 311 D CA 1.734 55.691 54.000 -0.073 0.000 0.834 311 D CB -0.047 40.719 40.800 -0.055 0.000 0.956 311 D HN 0.625 nan 8.370 nan 0.000 0.448 312 E N 0.067 120.225 120.200 -0.069 0.000 2.216 312 E HA -0.060 4.294 4.350 0.007 0.000 0.192 312 E C 1.776 178.330 176.600 -0.077 0.000 0.988 312 E CA 0.978 57.338 56.400 -0.067 0.000 0.834 312 E CB -0.105 29.564 29.700 -0.052 0.000 0.772 312 E HN 0.073 nan 8.360 nan 0.000 0.479 313 T N 0.129 114.633 114.554 -0.084 0.000 2.812 313 T HA -0.134 4.220 4.350 0.007 0.000 0.264 313 T C 1.612 176.242 174.700 -0.116 0.000 1.042 313 T CA 1.246 63.291 62.100 -0.091 0.000 1.140 313 T CB -0.233 68.580 68.868 -0.092 0.000 0.870 313 T HN 0.134 nan 8.240 nan 0.000 0.445 314 Q N 1.607 121.328 119.800 -0.131 0.000 2.084 314 Q HA 0.056 4.400 4.340 0.007 0.000 0.202 314 Q C 2.325 178.243 176.000 -0.137 0.000 0.978 314 Q CA 1.846 57.554 55.803 -0.158 0.000 0.844 314 Q CB -0.797 27.839 28.738 -0.171 0.000 0.898 314 Q HN 0.482 nan 8.270 nan 0.000 0.426 315 A N 0.236 122.989 122.820 -0.111 0.000 1.917 315 A HA -0.198 4.126 4.320 0.007 0.000 0.219 315 A C 2.168 179.692 177.584 -0.100 0.000 1.182 315 A CA 1.707 53.685 52.037 -0.098 0.000 0.633 315 A CB -0.859 18.094 19.000 -0.079 0.000 0.819 315 A HN 0.488 nan 8.150 nan 0.000 0.448 316 I N -0.360 120.152 120.570 -0.096 0.000 2.179 316 I HA -0.299 3.875 4.170 0.007 0.000 0.242 316 I C 2.998 179.046 176.117 -0.117 0.000 1.088 316 I CA 1.107 62.351 61.300 -0.093 0.000 1.357 316 I CB -0.355 37.597 38.000 -0.079 0.000 1.051 316 I HN 0.368 nan 8.210 nan 0.000 0.409 317 A N 0.085 122.824 122.820 -0.134 0.000 1.908 317 A HA -0.230 4.094 4.320 0.007 0.000 0.218 317 A C 2.481 179.958 177.584 -0.178 0.000 1.181 317 A CA 2.343 54.283 52.037 -0.161 0.000 0.627 317 A CB -0.851 18.046 19.000 -0.172 0.000 0.818 317 A HN 0.406 nan 8.150 nan 0.000 0.445 318 S N -0.099 115.501 115.700 -0.168 0.000 2.359 318 S HA -0.174 4.300 4.470 0.007 0.000 0.224 318 S C 1.918 176.383 174.600 -0.225 0.000 1.035 318 S CA 1.465 59.556 58.200 -0.182 0.000 1.018 318 S CB -0.362 62.745 63.200 -0.155 0.000 0.876 318 S HN 0.622 nan 8.310 nan 0.000 0.448 319 E N 1.102 121.191 120.200 -0.186 0.000 2.058 319 E HA -0.113 4.241 4.350 0.007 0.000 0.194 319 E C 2.103 178.582 176.600 -0.202 0.000 0.997 319 E CA 0.916 57.206 56.400 -0.184 0.000 0.801 319 E CB -0.522 29.159 29.700 -0.031 0.000 0.746 319 E HN 0.529 nan 8.360 nan 0.000 0.450 320 I N 0.618 121.086 120.570 -0.171 0.000 2.179 320 I HA -0.245 3.928 4.170 0.007 0.000 0.242 320 I C 2.514 178.464 176.117 -0.278 0.000 1.088 320 I CA 0.866 62.048 61.300 -0.196 0.000 1.357 320 I CB -0.317 37.544 38.000 -0.233 0.000 1.051 320 I HN -0.064 nan 8.210 nan 0.000 0.409 321 V N 0.682 120.419 119.914 -0.295 0.000 2.307 321 V HA -0.231 3.893 4.120 0.007 0.000 0.245 321 V C 2.543 178.514 176.094 -0.205 0.000 1.045 321 V CA 1.725 63.860 62.300 -0.274 0.000 1.024 321 V CB -0.688 31.006 31.823 -0.215 0.000 0.651 321 V HN 0.337 nan 8.190 nan 0.000 0.449 322 R N -0.473 119.835 120.500 -0.320 0.000 2.117 322 R HA -0.170 4.174 4.340 0.007 0.000 0.243 322 R C 1.989 178.082 176.300 -0.344 0.000 1.143 322 R CA 1.567 57.429 56.100 -0.395 0.000 0.968 322 R CB -0.361 29.535 30.300 -0.675 0.000 0.863 322 R HN 0.627 nan 8.270 nan 0.000 0.444 323 H N -0.469 118.579 119.070 -0.037 0.000 2.539 323 H HA 0.071 4.631 4.556 0.007 0.000 0.269 323 H C -0.107 175.224 175.328 0.005 0.000 0.980 323 H CA 0.147 56.182 56.048 -0.023 0.000 1.152 323 H CB -0.116 29.623 29.762 -0.038 0.000 1.407 323 H HN 0.162 nan 8.280 nan 0.000 0.564 324 D N 0.405 120.857 120.400 0.087 0.000 2.708 324 D HA -0.175 4.469 4.640 0.007 0.000 0.236 324 D C 0.345 176.757 176.300 0.186 0.000 1.146 324 D CA 0.106 54.236 54.000 0.217 0.000 0.662 324 D CB -1.263 39.665 40.800 0.213 0.000 1.059 324 D HN 0.355 nan 8.370 nan 0.000 0.428 325 L N 0.066 121.270 121.223 -0.031 0.000 2.660 325 L HA 0.083 4.426 4.340 0.007 0.000 0.238 325 L C 1.496 178.297 176.870 -0.115 0.000 1.161 325 L CA -0.331 54.472 54.840 -0.061 0.000 0.937 325 L CB -0.336 41.672 42.059 -0.085 0.000 1.122 325 L HN 0.228 nan 8.230 nan 0.000 0.435 326 F N 0.314 120.228 119.950 -0.060 0.000 2.184 326 F HA -0.301 4.229 4.527 0.006 0.000 0.301 326 F C 2.098 177.832 175.800 -0.110 0.000 1.076 326 F CA 1.425 59.379 58.000 -0.077 0.000 1.295 326 F CB -0.312 38.656 39.000 -0.053 0.000 1.026 326 F HN 0.283 nan 8.300 nan 0.000 0.494 327 D N -1.171 119.274 120.400 0.076 0.000 2.338 327 D HA 0.046 4.690 4.640 0.007 0.000 0.208 327 D C 2.140 178.369 176.300 -0.117 0.000 0.997 327 D CA 0.378 54.369 54.000 -0.014 0.000 0.880 327 D CB -0.115 40.702 40.800 0.028 0.000 0.980 327 D HN 0.265 nan 8.370 nan 0.000 0.509 328 R N 0.455 120.899 120.500 -0.094 0.000 2.280 328 R HA 0.166 4.509 4.340 0.007 0.000 0.195 328 R C 0.162 176.380 176.300 -0.137 0.000 0.935 328 R CA 0.114 56.170 56.100 -0.073 0.000 1.033 328 R CB 1.159 31.451 30.300 -0.014 0.000 0.964 328 R HN -0.026 nan 8.270 nan 0.000 0.489 329 V N 1.658 121.410 119.914 -0.269 0.000 2.581 329 V HA 0.246 4.370 4.120 0.007 0.000 0.303 329 V C -0.363 175.462 176.094 -0.449 0.000 1.041 329 V CA -0.753 61.418 62.300 -0.214 0.000 0.907 329 V CB 2.056 33.793 31.823 -0.144 0.000 0.994 329 V HN 0.215 nan 8.190 nan 0.000 0.442 330 H N 4.858 123.916 119.070 -0.020 0.000 2.708 330 H HA 0.480 5.040 4.556 0.007 0.000 0.320 330 H C -0.749 174.578 175.328 -0.002 0.000 0.991 330 H CA -0.408 55.636 56.048 -0.006 0.000 1.243 330 H CB 1.703 31.469 29.762 0.007 0.000 1.446 330 H HN 0.449 nan 8.280 nan 0.000 0.502 331 I N 2.720 123.330 120.570 0.067 0.000 2.352 331 I HA 0.337 4.511 4.170 0.007 0.000 0.290 331 I C 0.849 177.001 176.117 0.059 0.000 1.036 331 I CA -0.161 61.162 61.300 0.038 0.000 1.336 331 I CB 1.326 39.314 38.000 -0.020 0.000 1.407 331 I HN 0.552 nan 8.210 nan 0.000 0.497 332 G N 6.524 115.373 108.800 0.081 0.000 2.574 332 G HA2 0.714 4.678 3.960 0.007 0.000 0.299 332 G HA3 0.714 4.678 3.960 0.007 0.000 0.299 332 G C -1.043 173.818 174.900 -0.066 0.000 1.298 332 G CA -0.715 44.410 45.100 0.042 0.000 0.952 332 G HN 0.392 nan 8.290 nan 0.000 0.477 333 L N 0.626 121.711 121.223 -0.231 0.000 2.343 333 L HA 0.548 4.892 4.340 0.007 0.000 0.275 333 L C -0.803 175.547 176.870 -0.867 0.000 1.056 333 L CA -0.764 53.794 54.840 -0.469 0.000 0.804 333 L CB 1.985 43.715 42.059 -0.547 0.000 1.203 333 L HN 0.420 nan 8.230 nan 0.000 0.440 334 D N 2.875 122.775 120.400 -0.832 0.000 2.381 334 D HA 0.380 5.024 4.640 0.007 0.000 0.245 334 D C -1.382 174.642 176.300 -0.459 0.000 1.297 334 D CA -0.126 53.485 54.000 -0.649 0.000 0.931 334 D CB 0.558 41.084 40.800 -0.458 0.000 1.334 334 D HN 0.247 nan 8.370 nan 0.000 0.535 335 F N 0.407 120.078 119.950 -0.465 0.000 2.713 335 F HA 0.797 5.328 4.527 0.007 0.000 0.311 335 F C -2.025 173.799 175.800 0.041 0.000 1.141 335 F CA -1.797 55.977 58.000 -0.378 0.000 0.939 335 F CB 0.972 39.780 39.000 -0.320 0.000 1.325 335 F HN -0.076 nan 8.300 nan 0.000 0.453 336 F N 0.261 120.416 119.950 0.342 0.000 2.991 336 F HA 0.432 4.963 4.527 0.007 0.000 0.355 336 F C -1.507 174.344 175.800 0.084 0.000 1.262 336 F CA -0.924 57.207 58.000 0.217 0.000 1.127 336 F CB 1.231 40.349 39.000 0.197 0.000 1.447 336 F HN 0.551 nan 8.300 nan 0.000 0.584 337 D N 2.951 123.429 120.400 0.130 0.000 2.453 337 D HA 0.578 5.222 4.640 0.007 0.000 0.238 337 D C 0.155 176.445 176.300 -0.016 0.000 1.088 337 D CA -0.350 53.619 54.000 -0.051 0.000 0.854 337 D CB 2.057 42.734 40.800 -0.205 0.000 1.076 337 D HN 0.660 nan 8.370 nan 0.000 0.533 338 A N 2.647 125.485 122.820 0.030 0.000 2.379 338 A HA 0.111 4.435 4.320 0.007 0.000 0.236 338 A C 1.487 179.114 177.584 0.071 0.000 1.272 338 A CA 0.335 52.411 52.037 0.065 0.000 0.886 338 A CB -0.184 18.881 19.000 0.109 0.000 0.962 338 A HN 0.459 nan 8.150 nan 0.000 0.504 339 S N -0.194 115.505 115.700 -0.001 0.000 2.575 339 S HA 0.388 4.862 4.470 0.007 0.000 0.215 339 S C 0.583 175.124 174.600 -0.099 0.000 0.966 339 S CA 0.255 58.468 58.200 0.022 0.000 0.911 339 S CB -0.863 62.333 63.200 -0.007 0.000 0.780 339 S HN 0.658 nan 8.310 nan 0.000 0.514 340 I N -2.650 117.726 120.570 -0.323 0.000 3.509 340 I HA 0.496 4.670 4.170 0.007 0.000 0.311 340 I C -0.580 174.905 176.117 -1.053 0.000 1.178 340 I CA -1.412 59.421 61.300 -0.779 0.000 0.963 340 I CB 0.779 38.548 38.000 -0.385 0.000 1.352 340 I HN -0.164 nan 8.210 nan 0.000 0.482 341 N N 1.530 119.657 118.700 -0.956 0.000 2.440 341 N HA 0.057 4.801 4.740 0.007 0.000 0.265 341 N C 0.589 176.013 175.510 -0.143 0.000 1.239 341 N CA 0.283 53.099 53.050 -0.390 0.000 0.909 341 N CB 0.944 39.406 38.487 -0.042 0.000 1.066 341 N HN 0.598 nan 8.380 nan 0.000 0.474 342 R N 3.544 124.009 120.500 -0.059 0.000 2.152 342 R HA -0.018 4.326 4.340 0.007 0.000 0.232 342 R C 1.716 177.918 176.300 -0.163 0.000 1.117 342 R CA 0.912 56.914 56.100 -0.163 0.000 0.981 342 R CB 0.128 30.304 30.300 -0.207 0.000 0.870 342 R HN 0.630 nan 8.270 nan 0.000 0.451 343 I N 0.524 121.137 120.570 0.072 0.000 2.286 343 I HA -0.130 4.044 4.170 0.007 0.000 0.245 343 I C 2.490 178.737 176.117 0.217 0.000 1.104 343 I CA 1.068 62.514 61.300 0.243 0.000 1.397 343 I CB -1.058 37.088 38.000 0.243 0.000 1.072 343 I HN 0.144 nan 8.210 nan 0.000 0.417 344 A N 1.267 124.208 122.820 0.201 0.000 1.908 344 A HA -0.150 4.174 4.320 0.007 0.000 0.218 344 A C 2.610 180.286 177.584 0.154 0.000 1.181 344 A CA 2.002 54.209 52.037 0.282 0.000 0.627 344 A CB -0.725 18.470 19.000 0.325 0.000 0.818 344 A HN 0.418 nan 8.150 nan 0.000 0.445 345 A N -1.192 121.662 122.820 0.057 0.000 1.865 345 A HA -0.200 4.124 4.320 0.007 0.000 0.217 345 A C 2.061 179.764 177.584 0.197 0.000 1.191 345 A CA 1.555 53.605 52.037 0.021 0.000 0.623 345 A CB -0.884 18.081 19.000 -0.059 0.000 0.826 345 A HN 0.742 nan 8.150 nan 0.000 0.444 346 W N 0.016 121.399 121.300 0.139 0.000 2.358 346 W HA -0.102 4.561 4.660 0.006 0.000 0.303 346 W C 2.389 178.910 176.519 0.005 0.000 1.208 346 W CA 1.314 58.726 57.345 0.112 0.000 1.274 346 W CB -1.086 28.347 29.460 -0.045 0.000 1.138 346 W HN 0.205 nan 8.180 nan 0.000 0.515 347 V N 0.592 120.581 119.914 0.126 0.000 2.295 347 V HA -0.307 3.817 4.120 0.007 0.000 0.246 347 V C 2.147 178.099 176.094 -0.237 0.000 1.049 347 V CA 1.787 63.959 62.300 -0.214 0.000 1.024 347 V CB -0.950 30.497 31.823 -0.626 0.000 0.648 347 V HN 0.007 nan 8.190 nan 0.000 0.447 348 I N 0.589 121.084 120.570 -0.125 0.000 2.226 348 I HA -0.176 3.998 4.170 0.007 0.000 0.245 348 I C 2.595 178.714 176.117 0.003 0.000 1.100 348 I CA 1.726 63.018 61.300 -0.014 0.000 1.374 348 I CB -0.934 37.115 38.000 0.082 0.000 1.057 348 I HN 0.398 nan 8.210 nan 0.000 0.413 349 G N 0.236 109.077 108.800 0.069 0.000 2.459 349 G HA2 -0.251 3.713 3.960 0.007 0.000 0.217 349 G HA3 -0.251 3.713 3.960 0.007 0.000 0.217 349 G C 1.655 176.653 174.900 0.164 0.000 1.183 349 G CA 1.606 46.807 45.100 0.168 0.000 0.776 349 G HN 0.322 nan 8.290 nan 0.000 0.552 350 T N 0.469 115.119 114.554 0.160 0.000 2.777 350 T HA -0.033 4.321 4.350 0.007 0.000 0.266 350 T C 2.464 177.194 174.700 0.051 0.000 1.040 350 T CA 1.060 63.213 62.100 0.089 0.000 1.141 350 T CB -0.136 68.765 68.868 0.054 0.000 0.868 350 T HN 0.215 nan 8.240 nan 0.000 0.444 351 R N 1.111 121.632 120.500 0.035 0.000 2.081 351 R HA -0.030 4.314 4.340 0.007 0.000 0.235 351 R C 2.469 178.702 176.300 -0.112 0.000 1.131 351 R CA 1.192 57.334 56.100 0.070 0.000 0.960 351 R CB -0.253 30.098 30.300 0.086 0.000 0.856 351 R HN 0.285 nan 8.270 nan 0.000 0.436 352 N N 0.713 119.359 118.700 -0.090 0.000 2.120 352 N HA -0.188 4.556 4.740 0.007 0.000 0.188 352 N C 1.673 177.091 175.510 -0.154 0.000 1.024 352 N CA 1.332 54.296 53.050 -0.143 0.000 0.852 352 N CB -0.176 38.261 38.487 -0.084 0.000 1.003 352 N HN 0.103 nan 8.380 nan 0.000 0.424 353 M N 1.350 120.904 119.600 -0.076 0.000 2.159 353 M HA -0.095 4.389 4.480 0.007 0.000 0.263 353 M C 1.526 177.761 176.300 -0.108 0.000 1.063 353 M CA 1.598 56.852 55.300 -0.076 0.000 1.110 353 M CB 0.023 32.610 32.600 -0.022 0.000 1.374 353 M HN -0.051 nan 8.290 nan 0.000 0.411 354 K N -0.547 119.804 120.400 -0.082 0.000 2.103 354 K HA -0.089 4.235 4.320 0.007 0.000 0.204 354 K C 1.989 178.489 176.600 -0.167 0.000 1.052 354 K CA 1.280 57.543 56.287 -0.040 0.000 0.945 354 K CB -0.077 32.534 32.500 0.185 0.000 0.722 354 K HN 0.336 nan 8.250 nan 0.000 0.443 355 K N 0.731 120.885 120.400 -0.411 0.000 2.026 355 K HA -0.108 4.216 4.320 0.007 0.000 0.208 355 K C 2.210 178.562 176.600 -0.413 0.000 1.048 355 K CA 1.331 57.286 56.287 -0.553 0.000 0.929 355 K CB -0.170 31.890 32.500 -0.733 0.000 0.713 355 K HN 0.116 nan 8.250 nan 0.000 0.439 356 A N 1.438 124.053 122.820 -0.340 0.000 1.883 356 A HA -0.179 4.145 4.320 0.007 0.000 0.217 356 A C 2.148 179.577 177.584 -0.258 0.000 1.186 356 A CA 1.424 53.277 52.037 -0.308 0.000 0.624 356 A CB -0.808 18.057 19.000 -0.225 0.000 0.822 356 A HN 0.174 nan 8.150 nan 0.000 0.444 357 L N -1.163 119.938 121.223 -0.203 0.000 2.013 357 L HA -0.222 4.122 4.340 0.007 0.000 0.212 357 L C 2.580 179.352 176.870 -0.163 0.000 1.073 357 L CA 1.446 56.181 54.840 -0.175 0.000 0.753 357 L CB -0.620 41.352 42.059 -0.145 0.000 0.890 357 L HN 0.481 nan 8.230 nan 0.000 0.432 358 L N 0.013 121.146 121.223 -0.151 0.000 2.046 358 L HA -0.195 4.149 4.340 0.007 0.000 0.208 358 L C 2.648 179.437 176.870 -0.135 0.000 1.077 358 L CA 1.737 56.516 54.840 -0.101 0.000 0.747 358 L CB -0.522 41.550 42.059 0.021 0.000 0.896 358 L HN 0.085 nan 8.230 nan 0.000 0.432 359 R N -0.723 119.629 120.500 -0.247 0.000 2.148 359 R HA -0.019 4.325 4.340 0.007 0.000 0.227 359 R C 2.239 178.414 176.300 -0.208 0.000 1.103 359 R CA 1.014 56.935 56.100 -0.298 0.000 0.983 359 R CB -0.511 29.456 30.300 -0.555 0.000 0.874 359 R HN 0.518 nan 8.270 nan 0.000 0.451 360 A N 1.037 123.739 122.820 -0.196 0.000 1.898 360 A HA -0.085 4.239 4.320 0.007 0.000 0.216 360 A C 2.056 179.571 177.584 -0.115 0.000 1.181 360 A CA 0.975 52.918 52.037 -0.157 0.000 0.620 360 A CB -0.407 18.490 19.000 -0.172 0.000 0.819 360 A HN 0.178 nan 8.150 nan 0.000 0.442 361 L N -0.696 120.465 121.223 -0.103 0.000 2.265 361 L HA -0.094 4.250 4.340 0.007 0.000 0.215 361 L C 1.741 178.560 176.870 -0.084 0.000 1.117 361 L CA 0.672 55.476 54.840 -0.060 0.000 0.782 361 L CB -0.310 41.731 42.059 -0.031 0.000 0.914 361 L HN 0.335 nan 8.230 nan 0.000 0.441 362 L N -0.729 120.419 121.223 -0.126 0.000 2.611 362 L HA 0.094 4.438 4.340 0.007 0.000 0.229 362 L C 0.988 177.822 176.870 -0.060 0.000 1.137 362 L CA -0.168 54.560 54.840 -0.186 0.000 0.901 362 L CB -0.093 41.765 42.059 -0.334 0.000 1.098 362 L HN 0.205 nan 8.230 nan 0.000 0.456 363 E N 2.875 123.050 120.200 -0.042 0.000 2.331 363 E HA 0.132 4.486 4.350 0.007 0.000 0.272 363 E C -2.073 174.535 176.600 0.014 0.000 1.036 363 E CA -1.959 54.440 56.400 -0.002 0.000 0.864 363 E CB 1.122 30.797 29.700 -0.041 0.000 1.035 363 E HN -0.104 nan 8.360 nan 0.000 0.408 364 P HA 0.080 nan 4.420 nan 0.000 0.225 364 P C 0.119 177.431 177.300 0.020 0.000 1.813 364 P CA -0.168 62.955 63.100 0.038 0.000 1.013 364 P CB 0.345 32.078 31.700 0.055 0.000 1.961 365 T N 0.687 115.244 114.554 0.005 0.000 2.699 365 T HA -0.212 4.142 4.350 0.007 0.000 0.268 365 T C 1.894 176.599 174.700 0.009 0.000 1.036 365 T CA 2.095 64.192 62.100 -0.004 0.000 1.147 365 T CB -0.306 68.548 68.868 -0.022 0.000 0.862 365 T HN 0.292 nan 8.240 nan 0.000 0.446 366 A N 1.298 124.127 122.820 0.014 0.000 1.898 366 A HA -0.123 4.201 4.320 0.007 0.000 0.216 366 A C 2.229 179.827 177.584 0.022 0.000 1.181 366 A CA 1.938 53.987 52.037 0.019 0.000 0.620 366 A CB -0.659 18.352 19.000 0.019 0.000 0.819 366 A HN 0.655 nan 8.150 nan 0.000 0.442 367 E N 0.057 120.271 120.200 0.023 0.000 2.038 367 E HA -0.203 4.151 4.350 0.007 0.000 0.195 367 E C 1.914 178.531 176.600 0.028 0.000 1.000 367 E CA 1.462 57.877 56.400 0.025 0.000 0.803 367 E CB -0.313 29.403 29.700 0.027 0.000 0.750 367 E HN 0.586 nan 8.360 nan 0.000 0.448 368 L N 0.333 121.572 121.223 0.027 0.000 2.046 368 L HA -0.157 4.187 4.340 0.007 0.000 0.208 368 L C 3.028 179.920 176.870 0.037 0.000 1.077 368 L CA 1.351 56.209 54.840 0.030 0.000 0.747 368 L CB -0.452 41.618 42.059 0.018 0.000 0.896 368 L HN 0.170 nan 8.230 nan 0.000 0.432 369 R N 0.440 120.959 120.500 0.031 0.000 2.120 369 R HA -0.210 4.134 4.340 0.007 0.000 0.234 369 R C 2.352 178.679 176.300 0.046 0.000 1.123 369 R CA 1.578 57.701 56.100 0.039 0.000 0.975 369 R CB -0.031 30.290 30.300 0.035 0.000 0.866 369 R HN 0.274 nan 8.270 nan 0.000 0.446 370 K N 0.466 120.888 120.400 0.038 0.000 2.031 370 K HA -0.082 4.242 4.320 0.007 0.000 0.205 370 K C 2.118 178.741 176.600 0.039 0.000 1.049 370 K CA 0.891 57.198 56.287 0.034 0.000 0.939 370 K CB -0.046 32.469 32.500 0.025 0.000 0.717 370 K HN 0.130 nan 8.250 nan 0.000 0.438 371 L N 1.189 122.438 121.223 0.045 0.000 2.042 371 L HA -0.206 4.138 4.340 0.007 0.000 0.210 371 L C 2.664 179.588 176.870 0.090 0.000 1.076 371 L CA 1.711 56.584 54.840 0.054 0.000 0.749 371 L CB -0.458 41.636 42.059 0.058 0.000 0.893 371 L HN 0.409 nan 8.230 nan 0.000 0.432 372 E N 0.313 120.587 120.200 0.123 0.000 2.058 372 E HA -0.270 4.084 4.350 0.007 0.000 0.194 372 E C 2.215 178.927 176.600 0.187 0.000 0.997 372 E CA 1.275 57.801 56.400 0.211 0.000 0.801 372 E CB -0.054 29.727 29.700 0.135 0.000 0.746 372 E HN 0.459 nan 8.360 nan 0.000 0.450 373 A N 0.926 123.806 122.820 0.100 0.000 1.978 373 A HA -0.095 4.229 4.320 0.007 0.000 0.220 373 A C -0.331 177.273 177.584 0.034 0.000 1.170 373 A CA 1.094 53.171 52.037 0.067 0.000 0.636 373 A CB -1.146 17.881 19.000 0.045 0.000 0.810 373 A HN 0.309 nan 8.150 nan 0.000 0.448 374 P HA 0.185 nan 4.420 nan 0.000 0.251 374 P C 0.836 178.068 177.300 -0.113 0.000 1.223 374 P CA 1.175 64.254 63.100 -0.034 0.000 0.796 374 P CB 0.269 31.955 31.700 -0.022 0.000 1.068 375 G N 0.530 109.228 108.800 -0.170 0.000 2.136 375 G HA2 -0.235 3.729 3.960 0.007 0.000 0.242 375 G HA3 -0.235 3.729 3.960 0.007 0.000 0.242 375 G C 0.165 174.715 174.900 -0.584 0.000 0.989 375 G CA -0.061 44.689 45.100 -0.584 0.000 0.682 375 G HN 0.316 nan 8.290 nan 0.000 0.522 376 D N 0.143 120.426 120.400 -0.195 0.000 2.688 376 D HA 0.313 4.957 4.640 0.007 0.000 0.228 376 D C 1.396 177.764 176.300 0.114 0.000 1.116 376 D CA -0.735 53.225 54.000 -0.067 0.000 1.023 376 D CB -0.273 40.520 40.800 -0.012 0.000 1.100 376 D HN 0.293 nan 8.370 nan 0.000 0.487 377 Y N 0.355 120.656 120.300 0.001 0.000 2.293 377 Y HA -0.135 4.419 4.550 0.007 0.000 0.291 377 Y C 2.436 178.336 175.900 0.000 0.000 1.137 377 Y CA 0.750 58.850 58.100 0.001 0.000 1.202 377 Y CB -1.002 37.458 38.460 0.001 0.000 0.990 377 Y HN 0.222 nan 8.280 nan 0.000 0.537 378 T N 0.245 114.892 114.554 0.154 0.000 2.643 378 T HA -0.175 4.179 4.350 0.007 0.000 0.264 378 T C 2.274 177.014 174.700 0.067 0.000 1.045 378 T CA 1.713 63.863 62.100 0.084 0.000 1.155 378 T CB -0.644 68.251 68.868 0.045 0.000 0.863 378 T HN 0.377 nan 8.240 nan 0.000 0.420 379 A N 1.506 124.362 122.820 0.060 0.000 1.933 379 A HA -0.101 4.223 4.320 0.007 0.000 0.218 379 A C 2.289 179.906 177.584 0.054 0.000 1.175 379 A CA 1.836 53.900 52.037 0.046 0.000 0.628 379 A CB -0.609 18.412 19.000 0.034 0.000 0.814 379 A HN 0.445 nan 8.150 nan 0.000 0.444 380 R N -0.809 119.739 120.500 0.080 0.000 2.073 380 R HA -0.141 4.203 4.340 0.007 0.000 0.234 380 R C 2.041 178.362 176.300 0.036 0.000 1.134 380 R CA 1.794 57.933 56.100 0.065 0.000 0.952 380 R CB -0.428 29.931 30.300 0.098 0.000 0.850 380 R HN 0.418 nan 8.270 nan 0.000 0.433 381 L N 0.800 122.047 121.223 0.040 0.000 2.017 381 L HA -0.040 4.304 4.340 0.007 0.000 0.208 381 L C 2.353 179.234 176.870 0.017 0.000 1.073 381 L CA 2.168 57.018 54.840 0.018 0.000 0.745 381 L CB -0.780 41.291 42.059 0.019 0.000 0.894 381 L HN 0.284 nan 8.230 nan 0.000 0.432 382 A N -0.565 122.271 122.820 0.026 0.000 1.883 382 A HA -0.195 4.129 4.320 0.007 0.000 0.217 382 A C 2.256 179.851 177.584 0.018 0.000 1.186 382 A CA 2.045 54.094 52.037 0.020 0.000 0.624 382 A CB -0.894 18.119 19.000 0.021 0.000 0.822 382 A HN 0.456 nan 8.150 nan 0.000 0.444 383 L N -0.852 120.384 121.223 0.022 0.000 2.109 383 L HA -0.100 4.244 4.340 0.007 0.000 0.207 383 L C 2.613 179.494 176.870 0.019 0.000 1.086 383 L CA 1.186 56.039 54.840 0.021 0.000 0.760 383 L CB -0.899 41.175 42.059 0.025 0.000 0.910 383 L HN 0.417 nan 8.230 nan 0.000 0.437 384 L N -0.416 120.814 121.223 0.012 0.000 2.043 384 L HA -0.254 4.090 4.340 0.007 0.000 0.212 384 L C 2.743 179.615 176.870 0.003 0.000 1.075 384 L CA 1.320 56.161 54.840 0.001 0.000 0.752 384 L CB -0.371 41.681 42.059 -0.012 0.000 0.891 384 L HN 0.289 nan 8.230 nan 0.000 0.432 385 E N -0.319 119.885 120.200 0.006 0.000 2.072 385 E HA -0.193 4.161 4.350 0.007 0.000 0.191 385 E C 2.122 178.734 176.600 0.020 0.000 0.985 385 E CA 0.828 57.233 56.400 0.009 0.000 0.801 385 E CB -0.133 29.572 29.700 0.007 0.000 0.750 385 E HN 0.396 nan 8.360 nan 0.000 0.452 386 E N 0.775 120.988 120.200 0.021 0.000 2.160 386 E HA -0.207 4.147 4.350 0.007 0.000 0.195 386 E C 1.990 178.615 176.600 0.041 0.000 0.991 386 E CA 0.779 57.194 56.400 0.024 0.000 0.810 386 E CB -0.158 29.550 29.700 0.015 0.000 0.742 386 E HN 0.197 nan 8.360 nan 0.000 0.466 387 Q N 1.318 121.147 119.800 0.049 0.000 2.181 387 Q HA -0.154 4.190 4.340 0.007 0.000 0.205 387 Q C 1.620 177.688 176.000 0.115 0.000 0.980 387 Q CA 1.674 57.528 55.803 0.085 0.000 0.862 387 Q CB -0.033 28.741 28.738 0.059 0.000 0.905 387 Q HN 0.162 nan 8.270 nan 0.000 0.429 388 K N -0.545 119.902 120.400 0.079 0.000 2.283 388 K HA -0.021 4.302 4.320 0.007 0.000 0.202 388 K C 1.397 178.114 176.600 0.195 0.000 1.048 388 K CA 1.186 57.540 56.287 0.111 0.000 0.948 388 K CB 0.110 32.646 32.500 0.060 0.000 0.742 388 K HN 0.262 nan 8.250 nan 0.000 0.458 389 S N 0.160 115.940 115.700 0.133 0.000 2.575 389 S HA 0.234 4.708 4.470 0.007 0.000 0.237 389 S C 0.366 175.018 174.600 0.087 0.000 0.975 389 S CA -0.602 57.666 58.200 0.114 0.000 0.960 389 S CB -0.122 63.111 63.200 0.055 0.000 0.822 389 S HN 0.032 nan 8.310 nan 0.000 0.472 390 L N 2.334 123.639 121.223 0.137 0.000 2.399 390 L HA 0.392 4.736 4.340 0.007 0.000 0.266 390 L C -1.765 175.190 176.870 0.142 0.000 1.114 390 L CA -2.483 52.360 54.840 0.005 0.000 0.804 390 L CB 0.829 42.824 42.059 -0.107 0.000 1.146 390 L HN -0.010 nan 8.230 nan 0.000 0.451 391 P HA -0.094 nan 4.420 nan 0.000 0.277 391 P C 0.906 178.381 177.300 0.291 0.000 1.617 391 P CA 0.071 63.193 63.100 0.038 0.000 0.829 391 P CB -0.472 31.206 31.700 -0.036 0.000 1.774 392 W N 0.271 121.835 121.300 0.441 0.000 2.364 392 W HA -0.175 4.489 4.660 0.007 0.000 0.281 392 W C 0.733 177.438 176.519 0.310 0.000 1.219 392 W CA 0.449 58.026 57.345 0.387 0.000 1.220 392 W CB -1.563 28.044 29.460 0.245 0.000 1.127 392 W HN 0.073 nan 8.180 nan 0.000 0.556 393 Q N 1.678 120.994 119.800 -0.806 0.000 2.096 393 Q HA -0.125 4.219 4.340 0.007 0.000 0.204 393 Q C 2.812 178.814 176.000 0.003 0.000 0.982 393 Q CA 3.109 58.497 55.803 -0.691 0.000 0.850 393 Q CB -0.993 27.313 28.738 -0.720 0.000 0.901 393 Q HN 0.364 nan 8.270 nan 0.000 0.422 394 A N -0.053 122.807 122.820 0.066 0.000 1.908 394 A HA -0.167 4.157 4.320 0.007 0.000 0.218 394 A C 2.294 180.122 177.584 0.406 0.000 1.181 394 A CA 1.666 53.836 52.037 0.221 0.000 0.627 394 A CB -0.770 18.359 19.000 0.215 0.000 0.818 394 A HN 0.239 nan 8.150 nan 0.000 0.445 395 V N -1.009 119.177 119.914 0.454 0.000 2.358 395 V HA -0.251 3.873 4.120 0.007 0.000 0.246 395 V C 2.268 178.662 176.094 0.500 0.000 1.047 395 V CA 1.652 64.298 62.300 0.577 0.000 1.035 395 V CB -1.099 30.972 31.823 0.414 0.000 0.658 395 V HN 0.879 nan 8.190 nan 0.000 0.452 396 W N 1.525 123.005 121.300 0.300 0.000 2.355 396 W HA -0.160 4.503 4.660 0.006 0.000 0.309 396 W C 2.139 178.807 176.519 0.248 0.000 1.206 396 W CA 1.815 59.336 57.345 0.294 0.000 1.284 396 W CB -0.083 29.576 29.460 0.332 0.000 1.145 396 W HN 0.339 nan 8.180 nan 0.000 0.502 397 E N 0.442 120.686 120.200 0.073 0.000 2.110 397 E HA -0.302 4.052 4.350 0.007 0.000 0.193 397 E C 2.045 178.552 176.600 -0.155 0.000 0.988 397 E CA 1.805 58.123 56.400 -0.136 0.000 0.804 397 E CB -0.466 29.259 29.700 0.040 0.000 0.745 397 E HN 0.202 nan 8.360 nan 0.000 0.458 398 M N 0.050 119.617 119.600 -0.054 0.000 2.159 398 M HA -0.199 4.285 4.480 0.007 0.000 0.263 398 M C 1.987 178.131 176.300 -0.260 0.000 1.063 398 M CA 1.434 56.576 55.300 -0.264 0.000 1.110 398 M CB -0.380 31.842 32.600 -0.631 0.000 1.374 398 M HN 0.117 nan 8.290 nan 0.000 0.411 399 Y N 0.018 120.173 120.300 -0.243 0.000 2.097 399 Y HA -0.314 4.240 4.550 0.006 0.000 0.282 399 Y C 2.403 178.160 175.900 -0.239 0.000 1.152 399 Y CA 2.046 60.038 58.100 -0.181 0.000 1.136 399 Y CB -0.957 37.443 38.460 -0.100 0.000 0.975 399 Y HN 0.385 nan 8.280 nan 0.000 0.498 400 C N 0.399 119.423 119.300 -0.459 0.000 2.413 400 C HA -0.248 4.216 4.460 0.007 0.000 0.276 400 C C 2.776 177.587 174.990 -0.299 0.000 1.236 400 C CA 1.652 60.387 59.018 -0.473 0.000 1.735 400 C CB -1.263 26.170 27.740 -0.511 0.000 2.031 400 C HN 0.649 nan 8.230 nan 0.000 0.474 401 Q N 0.757 120.397 119.800 -0.267 0.000 2.061 401 Q HA -0.217 4.127 4.340 0.007 0.000 0.204 401 Q C 2.408 178.261 176.000 -0.246 0.000 0.984 401 Q CA 1.692 57.365 55.803 -0.217 0.000 0.846 401 Q CB -0.308 28.307 28.738 -0.204 0.000 0.902 401 Q HN 0.631 nan 8.270 nan 0.000 0.421 402 R N -0.768 119.541 120.500 -0.318 0.000 2.105 402 R HA -0.122 4.222 4.340 0.007 0.000 0.239 402 R C 1.826 177.873 176.300 -0.422 0.000 1.135 402 R CA 1.314 57.187 56.100 -0.379 0.000 0.967 402 R CB -0.221 29.811 30.300 -0.447 0.000 0.861 402 R HN 0.426 nan 8.270 nan 0.000 0.442 403 H N 0.550 119.388 119.070 -0.387 0.000 2.524 403 H HA 0.043 4.603 4.556 0.007 0.000 0.280 403 H C -0.392 174.790 175.328 -0.243 0.000 1.018 403 H CA 0.230 56.072 56.048 -0.345 0.000 1.165 403 H CB 0.167 29.649 29.762 -0.467 0.000 1.411 403 H HN 0.221 nan 8.280 nan 0.000 0.569 404 D N 1.349 121.676 120.400 -0.122 0.000 2.699 404 D HA -0.135 4.509 4.640 0.007 0.000 0.239 404 D C -0.334 175.921 176.300 -0.074 0.000 1.136 404 D CA 0.741 54.684 54.000 -0.095 0.000 0.668 404 D CB -1.333 39.419 40.800 -0.080 0.000 1.060 404 D HN 0.290 nan 8.370 nan 0.000 0.429 405 T N 0.398 114.894 114.554 -0.097 0.000 2.887 405 T HA 0.484 4.838 4.350 0.007 0.000 0.288 405 T C -2.445 172.225 174.700 -0.050 0.000 1.021 405 T CA -1.339 60.714 62.100 -0.079 0.000 1.000 405 T CB 2.581 71.367 68.868 -0.137 0.000 1.034 405 T HN -0.186 nan 8.240 nan 0.000 0.467 406 P HA 0.239 nan 4.420 nan 0.000 0.267 406 P C 0.096 177.454 177.300 0.097 0.000 1.205 406 P CA -0.131 63.025 63.100 0.094 0.000 0.765 406 P CB 0.485 32.312 31.700 0.211 0.000 0.828 407 A N 3.424 126.276 122.820 0.053 0.000 2.066 407 A HA 0.230 4.554 4.320 0.007 0.000 0.218 407 A C 1.248 178.966 177.584 0.223 0.000 1.157 407 A CA 1.722 53.784 52.037 0.041 0.000 0.670 407 A CB -0.679 18.320 19.000 -0.002 0.000 0.804 407 A HN 0.611 nan 8.150 nan 0.000 0.453 408 G N -1.870 107.076 108.800 0.243 0.000 3.257 408 G HA2 0.374 4.338 3.960 0.007 0.000 0.205 408 G HA3 0.374 4.338 3.960 0.007 0.000 0.205 408 G C 0.958 176.025 174.900 0.279 0.000 1.234 408 G CA 0.674 45.931 45.100 0.262 0.000 0.918 408 G HN 0.515 nan 8.290 nan 0.000 0.602 409 S N -0.469 115.266 115.700 0.058 0.000 2.469 409 S HA -0.092 4.382 4.470 0.007 0.000 0.238 409 S C 1.645 176.040 174.600 -0.341 0.000 0.998 409 S CA 1.894 59.956 58.200 -0.230 0.000 0.957 409 S CB -0.275 62.830 63.200 -0.159 0.000 0.764 409 S HN 0.547 nan 8.310 nan 0.000 0.514 410 E N 2.185 122.329 120.200 -0.092 0.000 2.209 410 E HA -0.144 4.210 4.350 0.007 0.000 0.196 410 E C 1.786 178.394 176.600 0.014 0.000 0.993 410 E CA 1.322 57.701 56.400 -0.036 0.000 0.819 410 E CB -0.910 28.815 29.700 0.041 0.000 0.745 410 E HN 0.970 nan 8.360 nan 0.000 0.477 411 W N 0.826 122.160 121.300 0.058 0.000 2.387 411 W HA -0.096 4.568 4.660 0.007 0.000 0.272 411 W C 1.301 177.858 176.519 0.062 0.000 1.224 411 W CA 0.156 57.536 57.345 0.058 0.000 1.210 411 W CB -0.677 28.826 29.460 0.072 0.000 1.125 411 W HN 0.129 nan 8.180 nan 0.000 0.572 412 L N 2.297 123.187 121.223 -0.555 0.000 2.083 412 L HA -0.204 4.140 4.340 0.007 0.000 0.209 412 L C 2.527 179.328 176.870 -0.114 0.000 1.083 412 L CA 2.099 56.605 54.840 -0.556 0.000 0.752 412 L CB -0.739 40.888 42.059 -0.720 0.000 0.899 412 L HN -0.210 nan 8.230 nan 0.000 0.433 413 E N -0.617 119.545 120.200 -0.065 0.000 2.106 413 E HA -0.127 4.227 4.350 0.007 0.000 0.192 413 E C 2.275 178.923 176.600 0.081 0.000 0.984 413 E CA 1.324 57.731 56.400 0.012 0.000 0.806 413 E CB -0.556 29.148 29.700 0.006 0.000 0.750 413 E HN 0.495 nan 8.360 nan 0.000 0.458 414 S N 0.644 116.420 115.700 0.126 0.000 2.368 414 S HA -0.091 4.383 4.470 0.007 0.000 0.225 414 S C 2.250 176.972 174.600 0.204 0.000 1.030 414 S CA 0.967 59.265 58.200 0.164 0.000 0.999 414 S CB -0.217 63.092 63.200 0.182 0.000 0.844 414 S HN 0.055 nan 8.310 nan 0.000 0.459 415 V N 1.939 121.995 119.914 0.238 0.000 2.343 415 V HA -0.167 3.957 4.120 0.007 0.000 0.247 415 V C 2.484 178.722 176.094 0.239 0.000 1.051 415 V CA 1.635 64.098 62.300 0.271 0.000 1.036 415 V CB -0.579 31.447 31.823 0.339 0.000 0.654 415 V HN 0.365 nan 8.190 nan 0.000 0.451 416 R N -0.058 120.536 120.500 0.158 0.000 2.083 416 R HA -0.162 4.182 4.340 0.007 0.000 0.237 416 R C 2.455 178.840 176.300 0.142 0.000 1.137 416 R CA 1.556 57.734 56.100 0.130 0.000 0.951 416 R CB -0.643 29.700 30.300 0.071 0.000 0.851 416 R HN 0.544 nan 8.270 nan 0.000 0.434 417 A N 0.354 123.260 122.820 0.143 0.000 1.883 417 A HA -0.245 4.079 4.320 0.007 0.000 0.217 417 A C 2.016 179.707 177.584 0.180 0.000 1.186 417 A CA 1.449 53.568 52.037 0.137 0.000 0.624 417 A CB -0.836 18.244 19.000 0.133 0.000 0.822 417 A HN 0.490 nan 8.150 nan 0.000 0.444 418 Y N 0.417 120.775 120.300 0.096 0.000 2.293 418 Y HA -0.147 4.407 4.550 0.006 0.000 0.291 418 Y C 2.293 178.253 175.900 0.100 0.000 1.137 418 Y CA 2.007 60.167 58.100 0.100 0.000 1.202 418 Y CB -0.213 38.321 38.460 0.124 0.000 0.990 418 Y HN 0.555 nan 8.280 nan 0.000 0.537 419 E N 0.198 120.534 120.200 0.227 0.000 2.031 419 E HA -0.237 4.117 4.350 0.007 0.000 0.193 419 E C 2.306 178.927 176.600 0.036 0.000 0.994 419 E CA 1.467 57.950 56.400 0.139 0.000 0.800 419 E CB -0.183 29.631 29.700 0.190 0.000 0.752 419 E HN 0.372 nan 8.360 nan 0.000 0.447 420 K N 0.328 120.760 120.400 0.053 0.000 2.001 420 K HA -0.271 4.053 4.320 0.007 0.000 0.214 420 K C 2.295 178.887 176.600 -0.014 0.000 1.050 420 K CA 2.170 58.470 56.287 0.022 0.000 0.934 420 K CB -0.218 32.304 32.500 0.036 0.000 0.718 420 K HN 0.326 nan 8.250 nan 0.000 0.443 421 E N -0.227 119.959 120.200 -0.024 0.000 2.106 421 E HA -0.182 4.172 4.350 0.007 0.000 0.192 421 E C 1.619 178.142 176.600 -0.129 0.000 0.984 421 E CA 1.187 57.553 56.400 -0.057 0.000 0.806 421 E CB 0.113 29.800 29.700 -0.022 0.000 0.750 421 E HN 0.202 nan 8.360 nan 0.000 0.458 422 I N 0.340 120.765 120.570 -0.241 0.000 3.632 422 I HA 0.015 4.189 4.170 0.007 0.000 0.246 422 I C 2.513 178.508 176.117 -0.203 0.000 1.125 422 I CA 0.071 61.181 61.300 -0.316 0.000 1.519 422 I CB -1.056 36.485 38.000 -0.765 0.000 1.555 422 I HN 0.131 nan 8.210 nan 0.000 0.452 423 L N 1.516 122.616 121.223 -0.206 0.000 2.081 423 L HA -0.241 4.103 4.340 0.007 0.000 0.212 423 L C 2.788 179.638 176.870 -0.034 0.000 1.080 423 L CA 1.997 56.805 54.840 -0.053 0.000 0.754 423 L CB -0.929 41.167 42.059 0.062 0.000 0.893 423 L HN 0.388 nan 8.230 nan 0.000 0.433 424 S N 0.689 116.364 115.700 -0.041 0.000 2.374 424 S HA -0.238 4.236 4.470 0.007 0.000 0.227 424 S C 1.971 176.548 174.600 -0.037 0.000 1.037 424 S CA 1.191 59.369 58.200 -0.035 0.000 1.024 424 S CB -0.455 62.727 63.200 -0.029 0.000 0.861 424 S HN 0.462 nan 8.310 nan 0.000 0.456 425 R N 1.146 121.620 120.500 -0.043 0.000 2.307 425 R HA 0.220 4.564 4.340 0.007 0.000 0.199 425 R C 1.087 177.373 176.300 -0.024 0.000 1.000 425 R CA 0.228 56.308 56.100 -0.034 0.000 1.023 425 R CB -0.194 30.082 30.300 -0.039 0.000 0.908 425 R HN 0.488 nan 8.270 nan 0.000 0.473 426 R N 0.000 120.488 120.500 -0.020 0.000 2.786 426 R HA 0.000 4.344 4.340 0.007 0.000 0.208 426 R CA 0.000 56.099 56.100 -0.002 0.000 0.921 426 R CB 0.000 30.309 30.300 0.016 0.000 0.687 426 R HN 0.000 nan 8.270 nan 0.000 0.535