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 3ah8_1_A DATA FIRST_RESID 13 DATA SEQUENCE AEDKAAVERS KMIDRNLRED GERSRRELKL LLLGTGESGK STFIKQMRII DATA SEQUENCE HGSGYSDEDK RGFTKLVYQN IFTAMQAMIR AMDTLKIPYK YEHNKAHAQL DATA SEQUENCE VREVDVEKVS AFENPYVDAI KSLWNDPGIQ ECYDRRREYQ LSDSTKYYLN DATA SEQUENCE DLDRVADPSY LPTQQDVLRV RVPTTGIIEY PFDLQSVIFR MVDVGGQRSE DATA SEQUENCE RRKWIHCFEN VTSIMFLVAL SEYDQVLVES DNENRMEESK ALFRTIITYP DATA SEQUENCE WFQNSSVILF LNKKDLLEEK IMYSHLVDYF PEYDGPQRDA QAAREFILKM DATA SEQUENCE FVDLNPDSDK IIYSHFTCAT DTENIRFVFA AVKDTILQLN LK 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 13 A HA 0.000 nan 4.320 nan 0.000 0.244 13 A C 0.000 177.583 177.584 -0.001 0.000 1.274 13 A CA 0.000 52.036 52.037 -0.001 0.000 0.836 13 A CB 0.000 18.999 19.000 -0.001 0.000 0.831 14 E N 2.250 122.449 120.200 -0.001 0.000 2.731 14 E HA 0.511 4.865 4.350 0.007 0.000 0.248 14 E C -0.859 175.740 176.600 -0.002 0.000 1.084 14 E CA -0.408 55.991 56.400 -0.002 0.000 0.776 14 E CB 1.523 31.222 29.700 -0.001 0.000 1.404 14 E HN 0.702 nan 8.360 nan 0.000 0.395 15 D N 0.046 120.445 120.400 -0.002 0.000 2.992 15 D HA 0.197 4.841 4.640 0.007 0.000 0.349 15 D C -0.155 176.144 176.300 -0.002 0.000 1.393 15 D CA -0.842 53.157 54.000 -0.002 0.000 0.887 15 D CB 0.386 41.185 40.800 -0.002 0.000 1.447 15 D HN 0.158 nan 8.370 nan 0.000 0.524 16 K N -0.834 119.565 120.400 -0.002 0.000 3.193 16 K HA -0.248 4.076 4.320 0.007 0.000 0.294 16 K C 1.290 177.889 176.600 -0.002 0.000 1.185 16 K CA 0.755 57.041 56.287 -0.002 0.000 0.866 16 K CB -1.514 30.984 32.500 -0.002 0.000 1.227 16 K HN 0.490 nan 8.250 nan 0.000 0.467 17 A N 0.530 123.349 122.820 -0.002 0.000 1.869 17 A HA -0.126 4.198 4.320 0.007 0.000 0.218 17 A C 1.988 179.570 177.584 -0.003 0.000 1.203 17 A CA 2.261 54.297 52.037 -0.002 0.000 0.638 17 A CB -0.415 18.584 19.000 -0.002 0.000 0.831 17 A HN 0.605 nan 8.150 nan 0.000 0.450 18 A N -1.511 121.308 122.820 -0.003 0.000 2.503 18 A HA 0.517 4.841 4.320 0.007 0.000 0.263 18 A C 1.512 179.094 177.584 -0.003 0.000 1.258 18 A CA 0.561 52.596 52.037 -0.003 0.000 0.936 18 A CB 0.133 19.131 19.000 -0.003 0.000 1.070 18 A HN 0.292 nan 8.150 nan 0.000 0.522 19 V N -0.307 119.606 119.914 -0.003 0.000 2.379 19 V HA -0.109 4.015 4.120 0.007 0.000 0.243 19 V C 2.430 178.522 176.094 -0.003 0.000 1.035 19 V CA 2.036 64.334 62.300 -0.003 0.000 1.035 19 V CB -0.407 31.414 31.823 -0.003 0.000 0.673 19 V HN 0.626 nan 8.190 nan 0.000 0.457 20 E N 0.996 121.194 120.200 -0.003 0.000 2.150 20 E HA -0.209 4.145 4.350 0.007 0.000 0.193 20 E C 2.289 178.887 176.600 -0.003 0.000 0.985 20 E CA 1.326 57.725 56.400 -0.003 0.000 0.814 20 E CB -0.334 29.364 29.700 -0.003 0.000 0.752 20 E HN 0.437 nan 8.360 nan 0.000 0.466 21 R N -0.346 120.151 120.500 -0.003 0.000 2.092 21 R HA -0.079 4.265 4.340 0.007 0.000 0.231 21 R C 2.367 178.665 176.300 -0.004 0.000 1.119 21 R CA 1.402 57.500 56.100 -0.004 0.000 0.970 21 R CB -0.517 29.781 30.300 -0.004 0.000 0.864 21 R HN 0.195 nan 8.270 nan 0.000 0.440 22 S N 0.642 116.340 115.700 -0.004 0.000 2.400 22 S HA -0.176 4.298 4.470 0.007 0.000 0.232 22 S C 1.848 176.445 174.600 -0.004 0.000 1.025 22 S CA 1.451 59.649 58.200 -0.004 0.000 0.993 22 S CB -0.175 63.023 63.200 -0.004 0.000 0.808 22 S HN 0.349 nan 8.310 nan 0.000 0.478 23 K N 0.363 120.760 120.400 -0.004 0.000 2.009 23 K HA -0.088 4.236 4.320 0.007 0.000 0.210 23 K C 2.177 178.775 176.600 -0.005 0.000 1.049 23 K CA 1.645 57.930 56.287 -0.004 0.000 0.929 23 K CB -0.371 32.127 32.500 -0.004 0.000 0.714 23 K HN 0.407 nan 8.250 nan 0.000 0.440 24 M N 0.866 120.463 119.600 -0.005 0.000 2.557 24 M HA -0.078 4.406 4.480 0.007 0.000 0.259 24 M C 1.450 177.747 176.300 -0.005 0.000 1.086 24 M CA 0.503 55.800 55.300 -0.005 0.000 1.096 24 M CB 0.159 32.756 32.600 -0.005 0.000 1.424 24 M HN 0.178 nan 8.290 nan 0.000 0.488 25 I N 0.233 120.800 120.570 -0.005 0.000 2.339 25 I HA -0.206 3.968 4.170 0.007 0.000 0.245 25 I C 1.601 177.714 176.117 -0.006 0.000 1.096 25 I CA 1.176 62.473 61.300 -0.006 0.000 1.408 25 I CB -1.398 36.599 38.000 -0.006 0.000 1.092 25 I HN 0.220 nan 8.210 nan 0.000 0.423 26 D N 0.655 121.051 120.400 -0.006 0.000 2.221 26 D HA -0.206 4.438 4.640 0.007 0.000 0.204 26 D C 2.160 178.456 176.300 -0.007 0.000 0.982 26 D CA 0.856 54.852 54.000 -0.006 0.000 0.857 26 D CB -0.265 40.532 40.800 -0.006 0.000 0.934 26 D HN 0.295 nan 8.370 nan 0.000 0.475 27 R N 0.853 121.350 120.500 -0.006 0.000 2.075 27 R HA -0.115 4.229 4.340 0.007 0.000 0.230 27 R C 1.874 178.170 176.300 -0.008 0.000 1.140 27 R CA 1.744 57.840 56.100 -0.007 0.000 0.928 27 R CB -0.119 30.178 30.300 -0.006 0.000 0.834 27 R HN 0.170 nan 8.270 nan 0.000 0.429 28 N N 0.154 118.850 118.700 -0.008 0.000 2.104 28 N HA -0.180 4.564 4.740 0.007 0.000 0.190 28 N C 1.868 177.373 175.510 -0.009 0.000 1.024 28 N CA 1.374 54.419 53.050 -0.008 0.000 0.853 28 N CB -0.185 38.297 38.487 -0.008 0.000 1.008 28 N HN 0.149 nan 8.380 nan 0.000 0.424 29 L N 0.751 121.968 121.223 -0.009 0.000 2.043 29 L HA -0.184 4.160 4.340 0.007 0.000 0.212 29 L C 2.703 179.567 176.870 -0.010 0.000 1.075 29 L CA 1.222 56.057 54.840 -0.009 0.000 0.752 29 L CB -0.251 41.803 42.059 -0.008 0.000 0.891 29 L HN 0.231 nan 8.230 nan 0.000 0.432 30 R N 0.004 120.498 120.500 -0.009 0.000 2.090 30 R HA -0.143 4.201 4.340 0.007 0.000 0.228 30 R C 2.049 178.342 176.300 -0.011 0.000 1.110 30 R CA 1.266 57.360 56.100 -0.010 0.000 0.973 30 R CB 0.003 30.298 30.300 -0.009 0.000 0.869 30 R HN 0.447 nan 8.270 nan 0.000 0.440 31 E N -0.120 120.074 120.200 -0.011 0.000 2.204 31 E HA -0.145 4.209 4.350 0.007 0.000 0.194 31 E C 1.099 177.690 176.600 -0.015 0.000 0.989 31 E CA 1.020 57.412 56.400 -0.013 0.000 0.824 31 E CB 0.134 29.827 29.700 -0.012 0.000 0.756 31 E HN 0.316 nan 8.360 nan 0.000 0.477 32 D N -0.627 119.765 120.400 -0.015 0.000 2.301 32 D HA -0.006 4.638 4.640 0.007 0.000 0.206 32 D C 1.918 178.208 176.300 -0.017 0.000 0.979 32 D CA 0.713 54.703 54.000 -0.016 0.000 0.874 32 D CB -0.056 40.735 40.800 -0.014 0.000 0.968 32 D HN 0.221 nan 8.370 nan 0.000 0.510 33 G N 0.943 109.734 108.800 -0.015 0.000 2.448 33 G HA2 -0.220 3.744 3.960 0.007 0.000 0.218 33 G HA3 -0.220 3.744 3.960 0.007 0.000 0.218 33 G C 1.404 176.293 174.900 -0.018 0.000 1.135 33 G CA 0.404 45.495 45.100 -0.015 0.000 0.784 33 G HN 0.282 nan 8.290 nan 0.000 0.543 34 E N 0.445 120.634 120.200 -0.019 0.000 2.047 34 E HA -0.097 4.257 4.350 0.007 0.000 0.191 34 E C 2.527 179.111 176.600 -0.028 0.000 0.987 34 E CA 0.521 56.908 56.400 -0.021 0.000 0.799 34 E CB -0.150 29.539 29.700 -0.018 0.000 0.752 34 E HN 0.338 nan 8.360 nan 0.000 0.449 35 R N 0.034 120.517 120.500 -0.028 0.000 2.075 35 R HA -0.021 4.323 4.340 0.007 0.000 0.232 35 R C 2.608 178.882 176.300 -0.044 0.000 1.126 35 R CA 1.572 57.650 56.100 -0.036 0.000 0.963 35 R CB -0.087 30.193 30.300 -0.032 0.000 0.858 35 R HN 0.085 nan 8.270 nan 0.000 0.435 36 S N 0.477 116.155 115.700 -0.036 0.000 2.447 36 S HA -0.119 4.355 4.470 0.007 0.000 0.233 36 S C 1.669 176.246 174.600 -0.038 0.000 1.006 36 S CA 1.285 59.463 58.200 -0.036 0.000 0.957 36 S CB -0.088 63.097 63.200 -0.025 0.000 0.773 36 S HN 0.408 nan 8.310 nan 0.000 0.507 37 R N 1.428 121.906 120.500 -0.036 0.000 2.115 37 R HA 0.091 4.435 4.340 0.007 0.000 0.230 37 R C 2.037 178.302 176.300 -0.057 0.000 1.111 37 R CA 1.185 57.264 56.100 -0.036 0.000 0.976 37 R CB -0.298 29.986 30.300 -0.027 0.000 0.870 37 R HN 0.078 nan 8.270 nan 0.000 0.445 38 R N 2.560 123.018 120.500 -0.070 0.000 2.236 38 R HA -0.029 4.315 4.340 0.007 0.000 0.208 38 R C -0.082 176.129 176.300 -0.148 0.000 1.036 38 R CA 0.682 56.721 56.100 -0.103 0.000 1.001 38 R CB -0.159 30.087 30.300 -0.091 0.000 0.896 38 R HN 0.634 nan 8.270 nan 0.000 0.464 39 E N 0.981 121.109 120.200 -0.121 0.000 2.384 39 E HA -0.006 4.348 4.350 0.007 0.000 0.266 39 E C -0.872 175.641 176.600 -0.145 0.000 1.012 39 E CA 0.002 56.319 56.400 -0.139 0.000 0.901 39 E CB 0.614 30.264 29.700 -0.084 0.000 0.967 39 E HN 0.191 nan 8.360 nan 0.000 0.435 40 L N 4.620 125.719 121.223 -0.207 0.000 2.301 40 L HA 0.249 4.593 4.340 0.007 0.000 0.278 40 L C 0.026 176.887 176.870 -0.014 0.000 1.022 40 L CA -1.161 53.592 54.840 -0.144 0.000 0.854 40 L CB 0.933 42.825 42.059 -0.279 0.000 1.226 40 L HN 0.566 nan 8.230 nan 0.000 0.429 41 K N 5.096 125.516 120.400 0.033 0.000 2.383 41 K HA 0.312 4.636 4.320 0.007 0.000 0.286 41 K C -0.734 175.936 176.600 0.116 0.000 1.051 41 K CA -0.031 56.311 56.287 0.092 0.000 0.974 41 K CB 0.971 33.543 32.500 0.120 0.000 0.968 41 K HN 0.508 nan 8.250 nan 0.000 0.475 42 L N 4.481 125.789 121.223 0.142 0.000 2.324 42 L HA 0.354 4.698 4.340 0.007 0.000 0.274 42 L C -0.032 176.886 176.870 0.079 0.000 1.012 42 L CA -0.672 54.246 54.840 0.130 0.000 0.859 42 L CB 1.057 43.247 42.059 0.218 0.000 1.224 42 L HN 0.462 nan 8.230 nan 0.000 0.429 43 L N 4.827 126.057 121.223 0.011 0.000 2.315 43 L HA 0.357 4.701 4.340 0.007 0.000 0.283 43 L C -0.306 176.515 176.870 -0.083 0.000 1.089 43 L CA -0.334 54.468 54.840 -0.063 0.000 0.833 43 L CB 0.732 42.691 42.059 -0.167 0.000 1.170 43 L HN 0.567 nan 8.230 nan 0.000 0.442 44 L N 6.492 127.680 121.223 -0.058 0.000 2.331 44 L HA 0.421 4.765 4.340 0.007 0.000 0.278 44 L C -0.423 176.405 176.870 -0.070 0.000 1.106 44 L CA -0.236 54.562 54.840 -0.070 0.000 0.824 44 L CB 1.170 43.202 42.059 -0.045 0.000 1.142 44 L HN 0.585 nan 8.230 nan 0.000 0.443 45 L N 2.331 123.501 121.223 -0.088 0.000 2.409 45 L HA 0.950 5.294 4.340 0.007 0.000 0.255 45 L C -0.107 176.515 176.870 -0.412 0.000 1.027 45 L CA -0.609 54.189 54.840 -0.070 0.000 0.834 45 L CB 2.329 44.480 42.059 0.154 0.000 1.426 45 L HN 0.723 nan 8.230 nan 0.000 0.411 46 G N -0.453 108.116 108.800 -0.384 0.000 2.333 46 G HA2 0.300 4.264 3.960 0.007 0.000 0.330 46 G HA3 0.300 4.264 3.960 0.007 0.000 0.330 46 G C -0.697 174.112 174.900 -0.151 0.000 1.465 46 G CA -0.385 44.337 45.100 -0.631 0.000 0.996 46 G HN 0.699 nan 8.290 nan 0.000 0.655 47 T N -0.539 113.983 114.554 -0.052 0.000 2.681 47 T HA 0.525 4.879 4.350 0.007 0.000 0.333 47 T C 1.387 176.107 174.700 0.033 0.000 1.049 47 T CA 0.417 62.551 62.100 0.058 0.000 1.002 47 T CB 0.327 69.264 68.868 0.114 0.000 1.161 47 T HN 1.918 nan 8.240 nan 0.000 0.519 48 G N -0.578 108.258 108.800 0.061 0.000 2.365 48 G HA2 0.385 4.349 3.960 0.007 0.000 0.249 48 G HA3 0.385 4.349 3.960 0.007 0.000 0.249 48 G C 0.064 174.987 174.900 0.039 0.000 1.288 48 G CA -0.303 44.829 45.100 0.053 0.000 0.887 48 G HN 0.944 nan 8.290 nan 0.000 0.524 49 E N -0.051 120.167 120.200 0.030 0.000 2.957 49 E HA -0.243 4.111 4.350 0.007 0.000 0.287 49 E C 1.490 178.094 176.600 0.007 0.000 0.976 49 E CA 1.227 57.641 56.400 0.024 0.000 0.907 49 E CB -1.389 28.331 29.700 0.034 0.000 1.456 49 E HN 0.709 nan 8.360 nan 0.000 0.421 50 S N -2.336 113.358 115.700 -0.010 0.000 2.540 50 S HA 0.506 4.980 4.470 0.007 0.000 0.218 50 S C 1.519 176.096 174.600 -0.038 0.000 0.977 50 S CA 0.534 58.715 58.200 -0.031 0.000 0.918 50 S CB 1.250 64.413 63.200 -0.061 0.000 0.806 50 S HN 0.999 nan 8.310 nan 0.000 0.496 51 G N 1.543 110.330 108.800 -0.022 0.000 2.296 51 G HA2 -0.214 3.750 3.960 0.007 0.000 0.188 51 G HA3 -0.214 3.750 3.960 0.007 0.000 0.188 51 G C 0.836 175.750 174.900 0.023 0.000 1.000 51 G CA 0.071 45.167 45.100 -0.006 0.000 0.672 51 G HN 0.400 nan 8.290 nan 0.000 0.483 52 K N 1.213 121.616 120.400 0.005 0.000 2.000 52 K HA -0.151 4.173 4.320 0.007 0.000 0.218 52 K C 2.820 179.462 176.600 0.070 0.000 1.053 52 K CA 2.235 58.536 56.287 0.023 0.000 0.946 52 K CB -0.468 32.026 32.500 -0.010 0.000 0.723 52 K HN 0.493 nan 8.250 nan 0.000 0.446 53 S N 0.695 116.420 115.700 0.041 0.000 2.368 53 S HA -0.234 4.240 4.470 0.007 0.000 0.226 53 S C 2.045 176.657 174.600 0.020 0.000 1.044 53 S CA 2.412 60.634 58.200 0.037 0.000 1.062 53 S CB -0.843 62.375 63.200 0.029 0.000 0.931 53 S HN 0.347 nan 8.310 nan 0.000 0.440 54 T N 1.254 115.809 114.554 0.001 0.000 2.665 54 T HA -0.103 4.251 4.350 0.007 0.000 0.268 54 T C 1.315 175.978 174.700 -0.061 0.000 1.035 54 T CA 1.633 63.702 62.100 -0.052 0.000 1.151 54 T CB -0.786 68.042 68.868 -0.065 0.000 0.862 54 T HN 0.483 nan 8.240 nan 0.000 0.438 55 F N 1.873 121.737 119.950 -0.144 0.000 2.043 55 F HA -0.139 4.392 4.527 0.007 0.000 0.297 55 F C 2.122 177.797 175.800 -0.208 0.000 1.121 55 F CA 1.184 59.072 58.000 -0.185 0.000 1.199 55 F CB -0.531 38.382 39.000 -0.145 0.000 0.968 55 F HN 0.074 nan 8.300 nan 0.000 0.478 56 I N 0.263 120.917 120.570 0.140 0.000 2.181 56 I HA -0.431 3.743 4.170 0.007 0.000 0.247 56 I C 2.251 178.214 176.117 -0.256 0.000 1.081 56 I CA 1.966 63.253 61.300 -0.021 0.000 1.340 56 I CB -0.814 37.204 38.000 0.031 0.000 1.036 56 I HN 0.235 nan 8.210 nan 0.000 0.417 57 K N 0.392 120.688 120.400 -0.174 0.000 2.057 57 K HA -0.183 4.141 4.320 0.007 0.000 0.207 57 K C 2.172 178.659 176.600 -0.188 0.000 1.049 57 K CA 1.071 57.279 56.287 -0.131 0.000 0.931 57 K CB -0.263 32.163 32.500 -0.123 0.000 0.714 57 K HN 0.374 nan 8.250 nan 0.000 0.440 58 Q N 0.259 119.872 119.800 -0.311 0.000 2.124 58 Q HA -0.081 4.263 4.340 0.007 0.000 0.202 58 Q C 2.151 177.875 176.000 -0.460 0.000 0.977 58 Q CA 1.143 56.715 55.803 -0.385 0.000 0.850 58 Q CB -0.103 28.316 28.738 -0.532 0.000 0.901 58 Q HN 0.400 nan 8.270 nan 0.000 0.429 59 M N -0.237 119.001 119.600 -0.604 0.000 2.159 59 M HA -0.133 4.351 4.480 0.007 0.000 0.263 59 M C 1.997 177.990 176.300 -0.512 0.000 1.063 59 M CA 1.213 56.058 55.300 -0.757 0.000 1.110 59 M CB -0.770 31.299 32.600 -0.886 0.000 1.374 59 M HN 0.131 nan 8.290 nan 0.000 0.411 60 R N 0.430 120.652 120.500 -0.463 0.000 2.280 60 R HA 0.021 4.365 4.340 0.007 0.000 0.207 60 R C 1.666 177.824 176.300 -0.236 0.000 1.043 60 R CA 0.555 56.447 56.100 -0.347 0.000 1.006 60 R CB 0.057 30.003 30.300 -0.591 0.000 0.885 60 R HN 0.365 nan 8.270 nan 0.000 0.467 61 I N -0.796 119.661 120.570 -0.189 0.000 3.172 61 I HA -0.058 4.116 4.170 0.007 0.000 0.278 61 I C 1.542 177.602 176.117 -0.096 0.000 1.174 61 I CA 0.501 61.736 61.300 -0.107 0.000 1.445 61 I CB 0.211 38.170 38.000 -0.069 0.000 1.175 61 I HN 0.070 nan 8.210 nan 0.000 0.447 62 I N -0.501 120.006 120.570 -0.104 0.000 2.927 62 I HA -0.058 4.116 4.170 0.007 0.000 0.268 62 I C 1.970 178.049 176.117 -0.063 0.000 1.153 62 I CA 0.911 62.185 61.300 -0.043 0.000 1.459 62 I CB -0.154 37.880 38.000 0.057 0.000 1.149 62 I HN 0.175 nan 8.210 nan 0.000 0.443 63 H N 0.091 119.042 119.070 -0.199 0.000 2.986 63 H HA 0.375 4.935 4.556 0.007 0.000 0.267 63 H C 0.782 176.102 175.328 -0.013 0.000 1.072 63 H CA 0.177 56.163 56.048 -0.104 0.000 1.202 63 H CB 1.246 30.892 29.762 -0.193 0.000 1.535 63 H HN 0.302 nan 8.280 nan 0.000 0.522 64 G N 0.046 108.878 108.800 0.054 0.000 2.788 64 G HA2 0.252 4.216 3.960 0.007 0.000 0.293 64 G HA3 0.252 4.216 3.960 0.007 0.000 0.293 64 G C -0.665 174.244 174.900 0.015 0.000 1.305 64 G CA -0.504 44.663 45.100 0.112 0.000 1.005 64 G HN 0.012 nan 8.290 nan 0.000 0.496 65 S N -0.077 115.636 115.700 0.022 0.000 2.515 65 S HA 0.381 4.855 4.470 0.007 0.000 0.285 65 S C 1.187 175.688 174.600 -0.165 0.000 1.265 65 S CA 0.152 58.325 58.200 -0.046 0.000 1.079 65 S CB 0.434 63.620 63.200 -0.024 0.000 0.877 65 S HN 0.902 nan 8.310 nan 0.000 0.493 66 G N 2.053 110.763 108.800 -0.149 0.000 2.527 66 G HA2 0.179 4.143 3.960 0.007 0.000 0.279 66 G HA3 0.179 4.143 3.960 0.007 0.000 0.279 66 G C -0.928 173.779 174.900 -0.321 0.000 1.374 66 G CA -0.308 44.672 45.100 -0.200 0.000 1.053 66 G HN 0.713 nan 8.290 nan 0.000 0.539 67 Y N 0.069 120.349 120.300 -0.034 0.000 2.841 67 Y HA 0.455 5.009 4.550 0.007 0.000 0.329 67 Y C 0.972 176.864 175.900 -0.013 0.000 1.062 67 Y CA -0.419 57.673 58.100 -0.014 0.000 1.281 67 Y CB 0.901 39.324 38.460 -0.062 0.000 1.147 67 Y HN 0.386 nan 8.280 nan 0.000 0.521 68 S N 1.185 116.940 115.700 0.092 0.000 2.593 68 S HA 0.005 4.479 4.470 0.007 0.000 0.269 68 S C 1.136 175.777 174.600 0.067 0.000 1.334 68 S CA -0.600 57.635 58.200 0.057 0.000 1.015 68 S CB 0.569 63.786 63.200 0.028 0.000 0.912 68 S HN 0.724 nan 8.310 nan 0.000 0.541 69 D N 2.515 122.937 120.400 0.036 0.000 2.347 69 D HA -0.222 4.422 4.640 0.007 0.000 0.189 69 D C 1.643 177.961 176.300 0.030 0.000 1.020 69 D CA 2.332 56.345 54.000 0.021 0.000 0.875 69 D CB -0.488 40.316 40.800 0.006 0.000 0.928 69 D HN 0.677 nan 8.370 nan 0.000 0.454 70 E N 0.904 121.124 120.200 0.034 0.000 2.023 70 E HA -0.141 4.213 4.350 0.007 0.000 0.196 70 E C 1.829 178.469 176.600 0.066 0.000 1.003 70 E CA 1.268 57.688 56.400 0.034 0.000 0.809 70 E CB -0.257 29.458 29.700 0.025 0.000 0.755 70 E HN 0.371 nan 8.360 nan 0.000 0.449 71 D N 0.796 121.260 120.400 0.106 0.000 2.158 71 D HA -0.197 4.447 4.640 0.007 0.000 0.197 71 D C 1.699 178.191 176.300 0.320 0.000 0.995 71 D CA 1.126 55.247 54.000 0.202 0.000 0.846 71 D CB -0.117 40.837 40.800 0.255 0.000 0.941 71 D HN 0.211 nan 8.370 nan 0.000 0.456 72 K N 0.669 121.208 120.400 0.231 0.000 2.002 72 K HA -0.109 4.215 4.320 0.007 0.000 0.209 72 K C 2.279 178.984 176.600 0.174 0.000 1.048 72 K CA 0.422 56.828 56.287 0.198 0.000 0.930 72 K CB -0.153 32.365 32.500 0.029 0.000 0.714 72 K HN -0.001 nan 8.250 nan 0.000 0.438 73 R N 0.875 121.408 120.500 0.055 0.000 2.133 73 R HA -0.158 4.186 4.340 0.007 0.000 0.247 73 R C 2.146 178.438 176.300 -0.014 0.000 1.151 73 R CA 1.862 57.958 56.100 -0.008 0.000 0.971 73 R CB -0.640 29.651 30.300 -0.016 0.000 0.866 73 R HN 0.338 nan 8.270 nan 0.000 0.447 74 G N -0.863 107.924 108.800 -0.022 0.000 2.564 74 G HA2 -0.210 3.754 3.960 0.007 0.000 0.216 74 G HA3 -0.210 3.754 3.960 0.007 0.000 0.216 74 G C 0.906 175.624 174.900 -0.303 0.000 1.124 74 G CA 0.334 45.336 45.100 -0.164 0.000 0.764 74 G HN 0.326 nan 8.290 nan 0.000 0.550 75 F N 0.784 120.674 119.950 -0.100 0.000 2.622 75 F HA 0.064 4.595 4.527 0.006 0.000 0.288 75 F C 2.918 178.602 175.800 -0.193 0.000 1.120 75 F CA 0.924 58.846 58.000 -0.130 0.000 1.423 75 F CB -0.421 38.499 39.000 -0.132 0.000 1.127 75 F HN 0.141 nan 8.300 nan 0.000 0.588 76 T N -0.631 113.892 114.554 -0.052 0.000 2.594 76 T HA -0.418 3.936 4.350 0.007 0.000 0.266 76 T C 2.084 176.453 174.700 -0.552 0.000 1.070 76 T CA 2.014 63.973 62.100 -0.236 0.000 1.166 76 T CB -0.762 67.992 68.868 -0.190 0.000 0.862 76 T HN 0.240 nan 8.240 nan 0.000 0.436 77 K N 0.798 120.980 120.400 -0.364 0.000 2.089 77 K HA -0.122 4.202 4.320 0.007 0.000 0.210 77 K C 2.445 178.906 176.600 -0.231 0.000 1.048 77 K CA 1.869 57.991 56.287 -0.274 0.000 0.926 77 K CB -0.426 32.005 32.500 -0.114 0.000 0.714 77 K HN 0.486 nan 8.250 nan 0.000 0.448 78 L N 0.192 121.309 121.223 -0.176 0.000 2.093 78 L HA -0.159 4.185 4.340 0.007 0.000 0.208 78 L C 2.319 179.090 176.870 -0.165 0.000 1.085 78 L CA 0.562 55.337 54.840 -0.108 0.000 0.755 78 L CB -0.314 41.735 42.059 -0.017 0.000 0.904 78 L HN -0.018 nan 8.230 nan 0.000 0.435 79 V N -0.808 118.953 119.914 -0.254 0.000 2.231 79 V HA -0.349 3.775 4.120 0.007 0.000 0.248 79 V C 2.389 178.264 176.094 -0.365 0.000 1.054 79 V CA 1.941 64.003 62.300 -0.397 0.000 1.015 79 V CB -0.798 30.847 31.823 -0.297 0.000 0.638 79 V HN 0.266 nan 8.190 nan 0.000 0.444 80 Y N 0.437 120.555 120.300 -0.303 0.000 2.081 80 Y HA -0.326 4.228 4.550 0.006 0.000 0.280 80 Y C 2.671 178.530 175.900 -0.068 0.000 1.163 80 Y CA 1.674 59.567 58.100 -0.345 0.000 1.135 80 Y CB -1.482 36.868 38.460 -0.182 0.000 0.970 80 Y HN 0.253 nan 8.280 nan 0.000 0.498 81 Q N 0.344 120.194 119.800 0.084 0.000 2.012 81 Q HA -0.234 4.110 4.340 0.007 0.000 0.211 81 Q C 2.148 178.196 176.000 0.081 0.000 1.009 81 Q CA 2.204 58.034 55.803 0.046 0.000 0.866 81 Q CB -0.414 28.302 28.738 -0.036 0.000 0.945 81 Q HN 0.484 nan 8.270 nan 0.000 0.414 82 N N -0.264 118.411 118.700 -0.042 0.000 2.036 82 N HA -0.246 4.498 4.740 0.007 0.000 0.199 82 N C 1.878 177.364 175.510 -0.039 0.000 1.036 82 N CA 1.845 54.861 53.050 -0.058 0.000 0.870 82 N CB -0.426 37.953 38.487 -0.181 0.000 1.055 82 N HN 0.284 nan 8.380 nan 0.000 0.436 83 I N 0.645 121.121 120.570 -0.156 0.000 2.113 83 I HA -0.336 3.838 4.170 0.007 0.000 0.242 83 I C 2.041 178.064 176.117 -0.158 0.000 1.057 83 I CA 1.636 62.793 61.300 -0.237 0.000 1.314 83 I CB -0.513 37.198 38.000 -0.481 0.000 1.022 83 I HN 0.068 nan 8.210 nan 0.000 0.408 84 F N 0.783 120.680 119.950 -0.088 0.000 2.102 84 F HA -0.261 4.269 4.527 0.006 0.000 0.298 84 F C 2.998 178.800 175.800 0.005 0.000 1.105 84 F CA 1.991 59.983 58.000 -0.013 0.000 1.239 84 F CB -1.256 37.735 39.000 -0.015 0.000 0.991 84 F HN 0.201 nan 8.300 nan 0.000 0.474 85 T N -1.208 113.466 114.554 0.200 0.000 2.652 85 T HA -0.241 4.113 4.350 0.007 0.000 0.267 85 T C 2.176 176.940 174.700 0.106 0.000 1.039 85 T CA 1.256 63.432 62.100 0.127 0.000 1.153 85 T CB -1.055 67.870 68.868 0.094 0.000 0.863 85 T HN 0.223 nan 8.240 nan 0.000 0.428 86 A N 1.990 124.856 122.820 0.077 0.000 1.869 86 A HA -0.123 4.201 4.320 0.007 0.000 0.218 86 A C 2.497 180.125 177.584 0.074 0.000 1.203 86 A CA 2.741 54.822 52.037 0.073 0.000 0.638 86 A CB -1.089 17.917 19.000 0.011 0.000 0.831 86 A HN 0.542 nan 8.150 nan 0.000 0.450 87 M N -0.435 119.179 119.600 0.023 0.000 2.117 87 M HA -0.155 4.329 4.480 0.007 0.000 0.262 87 M C 2.167 178.524 176.300 0.096 0.000 1.065 87 M CA 2.196 57.522 55.300 0.044 0.000 1.114 87 M CB -0.862 31.733 32.600 -0.008 0.000 1.361 87 M HN 0.615 nan 8.290 nan 0.000 0.408 88 Q N -0.745 119.119 119.800 0.107 0.000 2.061 88 Q HA -0.187 4.157 4.340 0.007 0.000 0.204 88 Q C 1.941 177.989 176.000 0.079 0.000 0.984 88 Q CA 2.161 58.030 55.803 0.110 0.000 0.846 88 Q CB -0.263 28.549 28.738 0.123 0.000 0.902 88 Q HN 0.636 nan 8.270 nan 0.000 0.421 89 A N 0.578 123.447 122.820 0.083 0.000 1.865 89 A HA -0.253 4.071 4.320 0.007 0.000 0.217 89 A C 2.065 179.610 177.584 -0.066 0.000 1.191 89 A CA 1.761 53.826 52.037 0.047 0.000 0.623 89 A CB -0.708 18.379 19.000 0.146 0.000 0.826 89 A HN 0.535 nan 8.150 nan 0.000 0.444 90 M N -0.312 119.307 119.600 0.030 0.000 2.108 90 M HA -0.195 4.289 4.480 0.007 0.000 0.257 90 M C 1.720 178.007 176.300 -0.022 0.000 1.071 90 M CA 1.735 57.049 55.300 0.023 0.000 1.093 90 M CB -0.327 32.389 32.600 0.194 0.000 1.345 90 M HN 0.409 nan 8.290 nan 0.000 0.403 91 I N -0.160 120.441 120.570 0.050 0.000 2.226 91 I HA -0.280 3.894 4.170 0.007 0.000 0.245 91 I C 2.328 178.456 176.117 0.018 0.000 1.100 91 I CA 1.501 62.856 61.300 0.091 0.000 1.374 91 I CB -1.570 36.508 38.000 0.129 0.000 1.057 91 I HN 0.357 nan 8.210 nan 0.000 0.413 92 R N 1.206 121.685 120.500 -0.035 0.000 2.083 92 R HA -0.102 4.242 4.340 0.007 0.000 0.237 92 R C 2.325 178.549 176.300 -0.127 0.000 1.137 92 R CA 1.584 57.649 56.100 -0.058 0.000 0.951 92 R CB -1.005 29.262 30.300 -0.056 0.000 0.851 92 R HN 0.376 nan 8.270 nan 0.000 0.434 93 A N 1.767 124.413 122.820 -0.289 0.000 1.948 93 A HA -0.187 4.137 4.320 0.007 0.000 0.220 93 A C 2.331 179.806 177.584 -0.183 0.000 1.177 93 A CA 1.628 53.440 52.037 -0.375 0.000 0.636 93 A CB -0.440 18.017 19.000 -0.905 0.000 0.815 93 A HN 0.160 nan 8.150 nan 0.000 0.449 94 M N -0.371 119.138 119.600 -0.152 0.000 2.073 94 M HA -0.218 4.266 4.480 0.007 0.000 0.258 94 M C 1.319 177.555 176.300 -0.107 0.000 1.070 94 M CA 2.145 57.351 55.300 -0.156 0.000 1.103 94 M CB -1.521 30.950 32.600 -0.215 0.000 1.321 94 M HN 0.403 nan 8.290 nan 0.000 0.405 95 D N -0.613 119.753 120.400 -0.057 0.000 2.363 95 D HA -0.043 4.601 4.640 0.007 0.000 0.220 95 D C 1.596 177.882 176.300 -0.022 0.000 0.994 95 D CA 0.861 54.847 54.000 -0.022 0.000 0.890 95 D CB 0.081 40.888 40.800 0.011 0.000 0.906 95 D HN 0.372 nan 8.370 nan 0.000 0.530 96 T N -0.255 114.277 114.554 -0.036 0.000 3.021 96 T HA 0.078 4.432 4.350 0.007 0.000 0.245 96 T C 1.432 176.127 174.700 -0.009 0.000 1.028 96 T CA 0.076 62.166 62.100 -0.018 0.000 1.139 96 T CB 0.322 69.178 68.868 -0.020 0.000 0.884 96 T HN 0.033 nan 8.240 nan 0.000 0.457 97 L N 1.105 122.317 121.223 -0.018 0.000 2.591 97 L HA 0.324 4.668 4.340 0.007 0.000 0.228 97 L C 0.810 177.668 176.870 -0.020 0.000 1.133 97 L CA 0.907 55.745 54.840 -0.003 0.000 0.880 97 L CB -1.168 40.900 42.059 0.015 0.000 1.033 97 L HN 0.406 nan 8.230 nan 0.000 0.450 98 K N -0.341 120.040 120.400 -0.032 0.000 3.274 98 K HA -0.200 4.124 4.320 0.007 0.000 0.300 98 K C 0.179 176.745 176.600 -0.057 0.000 1.230 98 K CA 0.528 56.794 56.287 -0.036 0.000 0.884 98 K CB -1.552 30.937 32.500 -0.019 0.000 1.242 98 K HN 0.272 nan 8.250 nan 0.000 0.467 99 I N 2.574 123.093 120.570 -0.085 0.000 2.379 99 I HA 0.132 4.306 4.170 0.007 0.000 0.290 99 I C -1.318 174.675 176.117 -0.206 0.000 1.063 99 I CA -1.816 59.412 61.300 -0.119 0.000 1.351 99 I CB 0.189 38.119 38.000 -0.117 0.000 1.410 99 I HN -0.086 nan 8.210 nan 0.000 0.505 100 P HA 0.254 nan 4.420 nan 0.000 0.284 100 P C -1.257 175.895 177.300 -0.246 0.000 1.292 100 P CA -0.469 62.523 63.100 -0.179 0.000 0.800 100 P CB 0.581 32.257 31.700 -0.041 0.000 1.188 101 Y N -0.577 119.717 120.300 -0.009 0.000 2.307 101 Y HA 0.227 4.780 4.550 0.005 0.000 0.324 101 Y C 2.064 177.924 175.900 -0.067 0.000 1.238 101 Y CA -0.097 57.996 58.100 -0.011 0.000 1.280 101 Y CB 0.810 39.290 38.460 0.033 0.000 1.248 101 Y HN 0.281 nan 8.280 nan 0.000 0.508 102 K N 1.319 121.723 120.400 0.008 0.000 2.116 102 K HA -0.052 4.272 4.320 0.007 0.000 0.203 102 K C -0.789 175.645 176.600 -0.277 0.000 1.052 102 K CA 1.043 57.192 56.287 -0.230 0.000 0.952 102 K CB 0.023 32.254 32.500 -0.447 0.000 0.729 102 K HN 0.625 nan 8.250 nan 0.000 0.446 103 Y N 0.975 121.341 120.300 0.110 0.000 2.341 103 Y HA 0.137 4.691 4.550 0.006 0.000 0.337 103 Y C 1.105 176.973 175.900 -0.053 0.000 1.014 103 Y CA -0.912 57.219 58.100 0.053 0.000 1.111 103 Y CB 1.816 40.379 38.460 0.173 0.000 1.194 103 Y HN 0.002 nan 8.280 nan 0.000 0.462 104 E N 1.322 121.453 120.200 -0.115 0.000 2.051 104 E HA -0.194 4.160 4.350 0.007 0.000 0.192 104 E C 1.398 177.855 176.600 -0.237 0.000 0.991 104 E CA 1.990 58.257 56.400 -0.223 0.000 0.799 104 E CB -0.082 29.439 29.700 -0.298 0.000 0.748 104 E HN 0.863 nan 8.360 nan 0.000 0.449 105 H N -0.036 119.048 119.070 0.024 0.000 2.426 105 H HA -0.049 4.511 4.556 0.007 0.000 0.298 105 H C 1.713 176.982 175.328 -0.098 0.000 1.107 105 H CA 1.385 57.400 56.048 -0.055 0.000 1.298 105 H CB -0.310 29.445 29.762 -0.012 0.000 1.377 105 H HN 0.186 nan 8.280 nan 0.000 0.519 106 N N 0.922 119.698 118.700 0.127 0.000 2.364 106 N HA -0.115 4.629 4.740 0.007 0.000 0.183 106 N C 1.432 176.769 175.510 -0.290 0.000 1.022 106 N CA 0.724 53.814 53.050 0.067 0.000 0.883 106 N CB 0.003 38.518 38.487 0.046 0.000 0.965 106 N HN 0.481 nan 8.380 nan 0.000 0.438 107 K N 0.931 121.098 120.400 -0.389 0.000 2.097 107 K HA -0.029 4.295 4.320 0.007 0.000 0.206 107 K C 2.074 178.544 176.600 -0.217 0.000 1.049 107 K CA 1.027 57.074 56.287 -0.401 0.000 0.933 107 K CB -0.011 32.356 32.500 -0.223 0.000 0.717 107 K HN 0.098 nan 8.250 nan 0.000 0.442 108 A N 0.673 123.372 122.820 -0.202 0.000 1.873 108 A HA -0.185 4.139 4.320 0.007 0.000 0.215 108 A C 1.632 179.114 177.584 -0.169 0.000 1.186 108 A CA 1.446 53.366 52.037 -0.195 0.000 0.616 108 A CB -0.838 18.006 19.000 -0.259 0.000 0.823 108 A HN 0.374 nan 8.150 nan 0.000 0.442 109 H N -0.602 118.418 119.070 -0.084 0.000 2.489 109 H HA 0.022 4.583 4.556 0.007 0.000 0.295 109 H C 2.318 177.619 175.328 -0.045 0.000 1.082 109 H CA 0.883 56.892 56.048 -0.064 0.000 1.295 109 H CB 0.041 29.771 29.762 -0.053 0.000 1.380 109 H HN 0.575 nan 8.280 nan 0.000 0.548 110 A N 0.556 123.386 122.820 0.018 0.000 1.855 110 A HA -0.155 4.169 4.320 0.007 0.000 0.213 110 A C 2.205 179.821 177.584 0.055 0.000 1.195 110 A CA 0.911 52.970 52.037 0.037 0.000 0.610 110 A CB -0.210 18.783 19.000 -0.011 0.000 0.837 110 A HN 0.231 nan 8.150 nan 0.000 0.444 111 Q N -0.468 119.343 119.800 0.017 0.000 2.077 111 Q HA -0.208 4.136 4.340 0.007 0.000 0.206 111 Q C 2.099 178.126 176.000 0.045 0.000 0.989 111 Q CA 1.442 57.260 55.803 0.026 0.000 0.853 111 Q CB -0.716 28.020 28.738 -0.003 0.000 0.907 111 Q HN 0.505 nan 8.270 nan 0.000 0.418 112 L N -0.525 120.717 121.223 0.033 0.000 1.997 112 L HA -0.199 4.145 4.340 0.007 0.000 0.216 112 L C 2.477 179.423 176.870 0.125 0.000 1.074 112 L CA 1.517 56.386 54.840 0.049 0.000 0.763 112 L CB -1.287 40.786 42.059 0.024 0.000 0.890 112 L HN 0.052 nan 8.230 nan 0.000 0.434 113 V N -1.562 118.441 119.914 0.148 0.000 2.951 113 V HA -0.145 3.979 4.120 0.007 0.000 0.255 113 V C 2.646 178.856 176.094 0.194 0.000 1.088 113 V CA 0.857 63.287 62.300 0.217 0.000 1.109 113 V CB -0.187 31.749 31.823 0.187 0.000 0.724 113 V HN 0.376 nan 8.190 nan 0.000 0.471 114 R N 0.923 121.506 120.500 0.139 0.000 2.062 114 R HA -0.143 4.201 4.340 0.007 0.000 0.231 114 R C 1.906 178.272 176.300 0.110 0.000 1.136 114 R CA 1.680 57.849 56.100 0.114 0.000 0.948 114 R CB -0.251 30.101 30.300 0.087 0.000 0.845 114 R HN 0.435 nan 8.270 nan 0.000 0.430 115 E N -0.452 119.812 120.200 0.106 0.000 2.526 115 E HA 0.007 4.361 4.350 0.007 0.000 0.198 115 E C -0.560 176.106 176.600 0.109 0.000 1.091 115 E CA 0.037 56.492 56.400 0.092 0.000 0.880 115 E CB 0.249 29.996 29.700 0.078 0.000 0.873 115 E HN 0.027 nan 8.360 nan 0.000 0.527 116 V N 2.927 122.931 119.914 0.151 0.000 2.485 116 V HA -0.070 4.054 4.120 0.007 0.000 0.287 116 V C -0.263 175.847 176.094 0.027 0.000 1.022 116 V CA -0.163 62.217 62.300 0.133 0.000 1.067 116 V CB 0.351 32.324 31.823 0.249 0.000 0.967 116 V HN 0.215 nan 8.190 nan 0.000 0.479 117 D N 4.953 125.334 120.400 -0.031 0.000 2.383 117 D HA 0.076 4.720 4.640 0.007 0.000 0.275 117 D C 1.228 177.466 176.300 -0.103 0.000 1.344 117 D CA -0.040 53.925 54.000 -0.057 0.000 0.984 117 D CB 0.506 41.264 40.800 -0.069 0.000 1.104 117 D HN 0.262 nan 8.370 nan 0.000 0.524 118 V N 1.163 121.046 119.914 -0.051 0.000 2.251 118 V HA -0.292 3.832 4.120 0.007 0.000 0.259 118 V C 1.317 177.348 176.094 -0.105 0.000 1.078 118 V CA 1.845 64.116 62.300 -0.048 0.000 1.072 118 V CB -0.397 31.421 31.823 -0.008 0.000 0.681 118 V HN 0.657 nan 8.190 nan 0.000 0.454 119 E N -0.260 119.884 120.200 -0.092 0.000 2.186 119 E HA 0.369 4.723 4.350 0.007 0.000 0.255 119 E C -0.022 176.513 176.600 -0.108 0.000 0.881 119 E CA -0.285 56.053 56.400 -0.103 0.000 0.752 119 E CB 1.264 30.927 29.700 -0.063 0.000 1.176 119 E HN 0.321 nan 8.360 nan 0.000 0.421 120 K N 2.877 123.187 120.400 -0.150 0.000 2.430 120 K HA 0.072 4.396 4.320 0.007 0.000 0.158 120 K C -0.700 175.805 176.600 -0.158 0.000 1.655 120 K CA 0.115 56.326 56.287 -0.126 0.000 1.051 120 K CB 0.547 32.983 32.500 -0.106 0.000 1.547 120 K HN 0.284 nan 8.250 nan 0.000 0.505 121 V N 2.612 122.391 119.914 -0.226 0.000 2.403 121 V HA 0.046 4.170 4.120 0.007 0.000 0.265 121 V C 1.391 177.436 176.094 -0.081 0.000 1.034 121 V CA 0.378 62.521 62.300 -0.262 0.000 1.036 121 V CB 0.903 32.447 31.823 -0.466 0.000 1.032 121 V HN 0.174 nan 8.190 nan 0.000 0.478 122 S N 3.580 119.251 115.700 -0.049 0.000 2.294 122 S HA 0.279 4.753 4.470 0.007 0.000 0.203 122 S C 0.980 175.668 174.600 0.146 0.000 1.022 122 S CA 0.751 58.972 58.200 0.035 0.000 0.955 122 S CB 0.037 63.244 63.200 0.013 0.000 0.943 122 S HN 0.892 nan 8.310 nan 0.000 0.472 123 A N 0.619 123.485 122.820 0.077 0.000 2.284 123 A HA 0.738 5.062 4.320 0.007 0.000 0.317 123 A C -1.212 176.282 177.584 -0.151 0.000 1.120 123 A CA -0.451 51.620 52.037 0.057 0.000 0.900 123 A CB 0.311 19.346 19.000 0.059 0.000 1.319 123 A HN 0.325 nan 8.150 nan 0.000 0.494 124 F N 1.488 121.068 119.950 -0.617 0.000 2.366 124 F HA 0.345 4.876 4.527 0.006 0.000 0.357 124 F C 0.014 175.679 175.800 -0.225 0.000 1.107 124 F CA -1.166 56.481 58.000 -0.588 0.000 1.208 124 F CB 0.157 38.479 39.000 -1.129 0.000 1.464 124 F HN 0.500 nan 8.300 nan 0.000 0.501 125 E N 1.907 122.044 120.200 -0.105 0.000 2.349 125 E HA 0.060 4.414 4.350 0.007 0.000 0.265 125 E C 0.840 177.368 176.600 -0.119 0.000 1.064 125 E CA -0.218 56.154 56.400 -0.047 0.000 0.886 125 E CB 0.720 30.486 29.700 0.110 0.000 1.036 125 E HN 0.414 nan 8.360 nan 0.000 0.413 126 N N 2.046 120.672 118.700 -0.122 0.000 2.069 126 N HA -0.162 4.582 4.740 0.007 0.000 0.196 126 N C -1.059 174.352 175.510 -0.164 0.000 1.024 126 N CA 1.554 54.510 53.050 -0.157 0.000 0.869 126 N CB -1.072 37.351 38.487 -0.107 0.000 1.035 126 N HN 0.419 nan 8.380 nan 0.000 0.434 127 P HA -0.109 nan 4.420 nan 0.000 0.222 127 P C 0.682 177.767 177.300 -0.358 0.000 1.147 127 P CA 1.259 64.209 63.100 -0.251 0.000 0.790 127 P CB -0.121 31.387 31.700 -0.319 0.000 0.780 128 Y N -0.970 119.232 120.300 -0.163 0.000 2.476 128 Y HA -0.025 4.529 4.550 0.006 0.000 0.283 128 Y C 2.562 178.237 175.900 -0.375 0.000 1.109 128 Y CA 0.206 58.206 58.100 -0.167 0.000 1.246 128 Y CB -0.949 37.511 38.460 0.000 0.000 1.068 128 Y HN -0.291 nan 8.280 nan 0.000 0.552 129 V N 0.324 119.978 119.914 -0.434 0.000 2.220 129 V HA -0.312 3.812 4.120 0.007 0.000 0.246 129 V C 1.910 177.845 176.094 -0.264 0.000 1.049 129 V CA 2.205 64.210 62.300 -0.492 0.000 1.003 129 V CB -0.588 30.959 31.823 -0.460 0.000 0.634 129 V HN 0.343 nan 8.190 nan 0.000 0.444 130 D N 0.562 120.824 120.400 -0.231 0.000 2.103 130 D HA -0.218 4.426 4.640 0.007 0.000 0.190 130 D C 2.273 178.398 176.300 -0.293 0.000 0.997 130 D CA 1.970 55.837 54.000 -0.222 0.000 0.833 130 D CB -0.575 40.111 40.800 -0.190 0.000 0.961 130 D HN 0.421 nan 8.370 nan 0.000 0.447 131 A N 0.966 123.628 122.820 -0.263 0.000 1.915 131 A HA -0.251 4.073 4.320 0.007 0.000 0.220 131 A C 2.429 179.897 177.584 -0.193 0.000 1.198 131 A CA 1.876 53.767 52.037 -0.243 0.000 0.647 131 A CB -0.945 18.020 19.000 -0.057 0.000 0.825 131 A HN 0.294 nan 8.150 nan 0.000 0.456 132 I N -1.418 119.077 120.570 -0.125 0.000 2.333 132 I HA -0.140 4.034 4.170 0.007 0.000 0.246 132 I C 2.425 178.527 176.117 -0.026 0.000 1.106 132 I CA 1.521 62.778 61.300 -0.071 0.000 1.411 132 I CB -0.236 37.703 38.000 -0.102 0.000 1.082 132 I HN 0.258 nan 8.210 nan 0.000 0.420 133 K N 1.407 121.772 120.400 -0.058 0.000 2.032 133 K HA -0.196 4.128 4.320 0.007 0.000 0.209 133 K C 2.287 178.896 176.600 0.015 0.000 1.048 133 K CA 2.123 58.418 56.287 0.013 0.000 0.927 133 K CB -0.711 31.766 32.500 -0.039 0.000 0.712 133 K HN 0.148 nan 8.250 nan 0.000 0.441 134 S N -0.117 115.507 115.700 -0.128 0.000 2.372 134 S HA -0.180 4.294 4.470 0.007 0.000 0.227 134 S C 1.928 176.527 174.600 -0.001 0.000 1.044 134 S CA 1.798 59.899 58.200 -0.165 0.000 1.050 134 S CB -0.406 62.468 63.200 -0.545 0.000 0.901 134 S HN 0.396 nan 8.310 nan 0.000 0.447 135 L N -0.335 120.909 121.223 0.035 0.000 2.109 135 L HA 0.002 4.346 4.340 0.007 0.000 0.207 135 L C 2.391 179.430 176.870 0.283 0.000 1.086 135 L CA 1.297 56.242 54.840 0.175 0.000 0.760 135 L CB -0.508 41.654 42.059 0.173 0.000 0.910 135 L HN 0.562 nan 8.230 nan 0.000 0.437 136 W N 1.069 122.378 121.300 0.016 0.000 2.421 136 W HA -0.202 4.462 4.660 0.006 0.000 0.270 136 W C 1.713 178.247 176.519 0.025 0.000 1.233 136 W CA 0.771 58.120 57.345 0.007 0.000 1.226 136 W CB 0.090 29.530 29.460 -0.033 0.000 1.121 136 W HN 0.301 nan 8.180 nan 0.000 0.579 137 N N 0.243 119.000 118.700 0.094 0.000 2.416 137 N HA -0.089 4.654 4.740 0.007 0.000 0.177 137 N C 0.147 175.718 175.510 0.102 0.000 1.036 137 N CA 0.829 53.892 53.050 0.022 0.000 0.901 137 N CB -0.621 37.894 38.487 0.047 0.000 0.976 137 N HN 0.019 nan 8.380 nan 0.000 0.444 138 D N 1.242 121.753 120.400 0.184 0.000 2.412 138 D HA 0.005 4.649 4.640 0.007 0.000 0.257 138 D C -1.707 174.649 176.300 0.093 0.000 1.217 138 D CA -1.374 52.771 54.000 0.241 0.000 0.897 138 D CB 1.439 42.444 40.800 0.342 0.000 1.132 138 D HN 0.073 nan 8.370 nan 0.000 0.493 139 P HA -0.034 nan 4.420 nan 0.000 0.228 139 P C 1.129 178.402 177.300 -0.045 0.000 1.151 139 P CA 0.469 63.538 63.100 -0.052 0.000 0.770 139 P CB 0.270 31.907 31.700 -0.106 0.000 0.786 140 G N 0.118 108.904 108.800 -0.024 0.000 2.424 140 G HA2 -0.179 3.785 3.960 0.007 0.000 0.214 140 G HA3 -0.179 3.785 3.960 0.007 0.000 0.214 140 G C 1.424 176.308 174.900 -0.026 0.000 1.202 140 G CA 0.269 45.327 45.100 -0.071 0.000 0.793 140 G HN 0.109 nan 8.290 nan 0.000 0.534 141 I N 0.956 121.564 120.570 0.062 0.000 2.208 141 I HA -0.149 4.025 4.170 0.007 0.000 0.245 141 I C 2.905 179.110 176.117 0.148 0.000 1.097 141 I CA 1.151 62.540 61.300 0.149 0.000 1.363 141 I CB -0.817 37.345 38.000 0.271 0.000 1.051 141 I HN 0.231 nan 8.210 nan 0.000 0.413 142 Q N 0.232 120.044 119.800 0.019 0.000 2.084 142 Q HA -0.242 4.102 4.340 0.007 0.000 0.202 142 Q C 2.068 178.112 176.000 0.074 0.000 0.978 142 Q CA 1.745 57.518 55.803 -0.051 0.000 0.844 142 Q CB -0.321 28.298 28.738 -0.198 0.000 0.898 142 Q HN 0.648 nan 8.270 nan 0.000 0.426 143 E N 0.403 120.622 120.200 0.031 0.000 2.085 143 E HA -0.180 4.174 4.350 0.007 0.000 0.194 143 E C 2.149 178.794 176.600 0.074 0.000 0.994 143 E CA 1.614 58.030 56.400 0.028 0.000 0.801 143 E CB -0.685 29.007 29.700 -0.013 0.000 0.743 143 E HN 0.324 nan 8.360 nan 0.000 0.453 144 C N -0.223 119.142 119.300 0.109 0.000 2.432 144 C HA -0.157 4.307 4.460 0.007 0.000 0.277 144 C C 2.555 177.726 174.990 0.303 0.000 1.249 144 C CA 1.156 60.285 59.018 0.184 0.000 1.725 144 C CB -1.509 26.320 27.740 0.148 0.000 2.028 144 C HN 0.691 nan 8.230 nan 0.000 0.477 145 Y N 1.947 122.371 120.300 0.206 0.000 2.165 145 Y HA -0.112 4.441 4.550 0.006 0.000 0.286 145 Y C 2.104 178.071 175.900 0.113 0.000 1.155 145 Y CA 2.388 60.621 58.100 0.222 0.000 1.164 145 Y CB -0.625 37.991 38.460 0.259 0.000 0.978 145 Y HN 0.369 nan 8.280 nan 0.000 0.513 146 D N -0.047 120.370 120.400 0.028 0.000 2.351 146 D HA -0.103 4.541 4.640 0.007 0.000 0.216 146 D C 1.190 177.428 176.300 -0.104 0.000 0.968 146 D CA 1.086 55.037 54.000 -0.081 0.000 0.899 146 D CB -0.142 40.650 40.800 -0.014 0.000 0.907 146 D HN 0.392 nan 8.370 nan 0.000 0.514 147 R N 0.328 120.798 120.500 -0.051 0.000 2.652 147 R HA 0.150 4.494 4.340 0.007 0.000 0.372 147 R C 1.672 177.906 176.300 -0.111 0.000 1.104 147 R CA -0.181 55.897 56.100 -0.035 0.000 1.072 147 R CB 0.524 30.852 30.300 0.046 0.000 1.367 147 R HN 0.093 nan 8.270 nan 0.000 0.577 148 R N 1.128 121.455 120.500 -0.289 0.000 2.241 148 R HA -0.172 4.172 4.340 0.007 0.000 0.224 148 R C 1.492 177.453 176.300 -0.565 0.000 1.101 148 R CA 1.423 57.142 56.100 -0.634 0.000 0.995 148 R CB -0.195 29.781 30.300 -0.541 0.000 0.870 148 R HN 0.199 nan 8.270 nan 0.000 0.463 149 R N 0.642 120.951 120.500 -0.319 0.000 2.193 149 R HA -0.051 4.293 4.340 0.007 0.000 0.229 149 R C 1.045 177.244 176.300 -0.168 0.000 1.110 149 R CA 1.379 57.338 56.100 -0.234 0.000 0.988 149 R CB -0.167 30.020 30.300 -0.188 0.000 0.871 149 R HN 0.342 nan 8.270 nan 0.000 0.458 150 E N 1.047 121.168 120.200 -0.132 0.000 1.994 150 E HA -0.104 4.250 4.350 0.007 0.000 0.197 150 E C 0.329 176.917 176.600 -0.020 0.000 0.982 150 E CA 1.398 57.788 56.400 -0.018 0.000 0.855 150 E CB -0.396 29.356 29.700 0.087 0.000 0.806 150 E HN 0.396 nan 8.360 nan 0.000 0.495 151 Y N 0.255 120.565 120.300 0.017 0.000 2.223 151 Y HA 0.163 4.717 4.550 0.007 0.000 0.352 151 Y C 0.119 176.036 175.900 0.030 0.000 1.293 151 Y CA -0.818 57.299 58.100 0.029 0.000 1.601 151 Y CB 0.246 38.729 38.460 0.037 0.000 1.407 151 Y HN -0.028 nan 8.280 nan 0.000 0.639 152 Q N 1.601 121.514 119.800 0.187 0.000 2.278 152 Q HA 0.518 4.862 4.340 0.007 0.000 0.257 152 Q C -1.605 174.514 176.000 0.198 0.000 0.928 152 Q CA -0.582 55.272 55.803 0.084 0.000 0.932 152 Q CB 1.574 30.374 28.738 0.103 0.000 1.221 152 Q HN 0.807 nan 8.270 nan 0.000 0.434 153 L N 1.002 122.254 121.223 0.049 0.000 2.472 153 L HA 0.413 4.757 4.340 0.007 0.000 0.260 153 L C -0.376 176.551 176.870 0.096 0.000 0.963 153 L CA -0.288 54.647 54.840 0.158 0.000 0.829 153 L CB 2.328 44.527 42.059 0.233 0.000 1.348 153 L HN 0.538 nan 8.230 nan 0.000 0.408 154 S N 1.627 117.405 115.700 0.129 0.000 2.558 154 S HA 0.021 4.495 4.470 0.007 0.000 0.287 154 S C 0.585 175.254 174.600 0.115 0.000 1.321 154 S CA 0.174 58.440 58.200 0.110 0.000 1.048 154 S CB 0.344 63.621 63.200 0.128 0.000 0.844 154 S HN 0.787 nan 8.310 nan 0.000 0.512 155 D N 1.430 121.877 120.400 0.078 0.000 2.355 155 D HA 0.066 4.710 4.640 0.007 0.000 0.218 155 D C 1.146 177.497 176.300 0.084 0.000 1.004 155 D CA 0.754 54.795 54.000 0.069 0.000 0.880 155 D CB 0.088 40.901 40.800 0.022 0.000 0.911 155 D HN 0.550 nan 8.370 nan 0.000 0.528 156 S N -1.278 114.470 115.700 0.080 0.000 2.664 156 S HA 0.027 4.501 4.470 0.007 0.000 0.245 156 S C 1.654 176.314 174.600 0.100 0.000 1.019 156 S CA 0.011 58.235 58.200 0.040 0.000 0.996 156 S CB 0.091 63.228 63.200 -0.104 0.000 0.878 156 S HN 0.124 nan 8.310 nan 0.000 0.493 157 T N 1.055 115.702 114.554 0.155 0.000 2.684 157 T HA -0.151 4.203 4.350 0.007 0.000 0.267 157 T C 1.724 176.390 174.700 -0.056 0.000 1.036 157 T CA 1.544 63.702 62.100 0.095 0.000 1.148 157 T CB -0.564 68.372 68.868 0.113 0.000 0.863 157 T HN 0.351 nan 8.240 nan 0.000 0.436 158 K N 0.532 120.937 120.400 0.009 0.000 2.074 158 K HA -0.176 4.148 4.320 0.007 0.000 0.209 158 K C 2.029 178.640 176.600 0.017 0.000 1.048 158 K CA 1.697 57.992 56.287 0.014 0.000 0.926 158 K CB -0.993 31.591 32.500 0.139 0.000 0.713 158 K HN 0.657 nan 8.250 nan 0.000 0.444 159 Y N -0.544 119.680 120.300 -0.126 0.000 2.053 159 Y HA -0.371 4.183 4.550 0.006 0.000 0.277 159 Y C 1.675 177.438 175.900 -0.228 0.000 1.159 159 Y CA 2.167 60.127 58.100 -0.233 0.000 1.125 159 Y CB -0.325 37.878 38.460 -0.428 0.000 0.969 159 Y HN 0.138 nan 8.280 nan 0.000 0.492 160 Y N -0.097 120.040 120.300 -0.273 0.000 2.220 160 Y HA -0.148 4.406 4.550 0.007 0.000 0.291 160 Y C 2.361 178.049 175.900 -0.353 0.000 1.129 160 Y CA 1.334 59.203 58.100 -0.385 0.000 1.161 160 Y CB -0.741 37.583 38.460 -0.227 0.000 0.997 160 Y HN 0.135 nan 8.280 nan 0.000 0.522 161 L N -0.086 120.983 121.223 -0.256 0.000 2.275 161 L HA -0.175 4.169 4.340 0.007 0.000 0.215 161 L C 0.868 177.603 176.870 -0.225 0.000 1.119 161 L CA 0.867 55.381 54.840 -0.543 0.000 0.790 161 L CB -0.362 40.845 42.059 -1.420 0.000 0.919 161 L HN 0.193 nan 8.230 nan 0.000 0.443 162 N N -0.496 118.192 118.700 -0.020 0.000 2.362 162 N HA -0.036 4.708 4.740 0.007 0.000 0.211 162 N C 0.264 175.758 175.510 -0.026 0.000 1.170 162 N CA 0.500 53.608 53.050 0.097 0.000 0.828 162 N CB 0.148 38.702 38.487 0.112 0.000 1.034 162 N HN 0.197 nan 8.380 nan 0.000 0.475 163 D N -0.935 119.410 120.400 -0.092 0.000 2.523 163 D HA 0.157 4.801 4.640 0.007 0.000 0.269 163 D C 1.601 177.849 176.300 -0.086 0.000 1.374 163 D CA -0.091 53.841 54.000 -0.112 0.000 0.820 163 D CB 0.619 41.282 40.800 -0.228 0.000 1.211 163 D HN 0.028 nan 8.370 nan 0.000 0.502 164 L N 1.048 122.232 121.223 -0.066 0.000 2.113 164 L HA -0.303 4.041 4.340 0.007 0.000 0.221 164 L C 1.863 178.724 176.870 -0.015 0.000 1.084 164 L CA 1.684 56.514 54.840 -0.016 0.000 0.787 164 L CB -0.364 41.691 42.059 -0.005 0.000 0.893 164 L HN 0.106 nan 8.230 nan 0.000 0.440 165 D N -0.101 120.284 120.400 -0.025 0.000 2.380 165 D HA -0.293 4.351 4.640 0.007 0.000 0.198 165 D C 2.044 178.328 176.300 -0.026 0.000 1.027 165 D CA 2.505 56.492 54.000 -0.022 0.000 0.880 165 D CB -0.375 40.417 40.800 -0.012 0.000 1.064 165 D HN 0.548 nan 8.370 nan 0.000 0.465 166 R N 0.939 121.422 120.500 -0.029 0.000 2.075 166 R HA -0.031 4.313 4.340 0.007 0.000 0.232 166 R C 2.475 178.678 176.300 -0.162 0.000 1.126 166 R CA 0.919 57.019 56.100 0.000 0.000 0.963 166 R CB -0.927 29.417 30.300 0.073 0.000 0.858 166 R HN 0.065 nan 8.270 nan 0.000 0.435 167 V N 1.577 121.274 119.914 -0.362 0.000 2.469 167 V HA -0.212 3.912 4.120 0.007 0.000 0.251 167 V C 2.386 178.229 176.094 -0.417 0.000 1.064 167 V CA 2.025 63.812 62.300 -0.854 0.000 1.066 167 V CB -0.513 31.047 31.823 -0.437 0.000 0.667 167 V HN 0.620 nan 8.190 nan 0.000 0.461 168 A N 0.248 123.044 122.820 -0.040 0.000 2.238 168 A HA 0.096 4.420 4.320 0.007 0.000 0.210 168 A C 0.884 178.489 177.584 0.036 0.000 1.179 168 A CA 0.402 52.502 52.037 0.105 0.000 0.827 168 A CB -0.451 18.542 19.000 -0.013 0.000 0.856 168 A HN 0.718 nan 8.150 nan 0.000 0.488 169 D N -0.706 119.722 120.400 0.046 0.000 2.357 169 D HA 0.268 4.912 4.640 0.007 0.000 0.242 169 D C -1.579 174.808 176.300 0.145 0.000 1.153 169 D CA -1.132 52.917 54.000 0.081 0.000 0.918 169 D CB 0.687 41.541 40.800 0.090 0.000 1.181 169 D HN -0.046 nan 8.370 nan 0.000 0.435 170 P HA -0.065 nan 4.420 nan 0.000 0.213 170 P C 0.114 177.507 177.300 0.156 0.000 1.170 170 P CA 0.823 63.994 63.100 0.118 0.000 0.893 170 P CB 0.061 31.804 31.700 0.073 0.000 0.784 171 S N -0.282 115.497 115.700 0.131 0.000 4.120 171 S HA 0.142 4.616 4.470 0.007 0.000 0.196 171 S C -0.424 174.274 174.600 0.165 0.000 1.447 171 S CA -0.348 57.923 58.200 0.119 0.000 0.939 171 S CB -1.471 61.774 63.200 0.075 0.000 1.496 171 S HN 0.109 nan 8.310 nan 0.000 0.460 172 Y N 2.608 122.956 120.300 0.080 0.000 2.335 172 Y HA 0.631 5.185 4.550 0.007 0.000 0.339 172 Y C -0.953 174.983 175.900 0.060 0.000 0.987 172 Y CA -1.541 56.608 58.100 0.081 0.000 1.140 172 Y CB 0.494 39.031 38.460 0.128 0.000 1.173 172 Y HN 0.318 nan 8.280 nan 0.000 0.486 173 L N 10.101 131.043 121.223 -0.467 0.000 2.305 173 L HA 0.669 5.013 4.340 0.007 0.000 0.284 173 L C -2.530 173.944 176.870 -0.660 0.000 1.013 173 L CA -2.131 52.380 54.840 -0.547 0.000 0.819 173 L CB 1.157 43.089 42.059 -0.212 0.000 1.227 173 L HN 0.559 nan 8.230 nan 0.000 0.417 174 P HA 0.397 nan 4.420 nan 0.000 0.274 174 P C -1.164 176.052 177.300 -0.140 0.000 1.260 174 P CA -0.350 62.562 63.100 -0.313 0.000 0.793 174 P CB 0.544 32.136 31.700 -0.180 0.000 1.048 175 T N -3.817 110.709 114.554 -0.047 0.000 2.901 175 T HA 0.284 4.638 4.350 0.007 0.000 0.293 175 T C 0.896 175.531 174.700 -0.108 0.000 1.084 175 T CA -0.709 61.356 62.100 -0.058 0.000 1.008 175 T CB 1.278 70.143 68.868 -0.005 0.000 1.170 175 T HN 0.289 nan 8.240 nan 0.000 0.509 176 Q N 0.073 119.793 119.800 -0.133 0.000 2.124 176 Q HA -0.358 3.986 4.340 0.007 0.000 0.215 176 Q C 2.267 178.132 176.000 -0.225 0.000 1.015 176 Q CA 2.676 58.356 55.803 -0.204 0.000 0.890 176 Q CB -0.285 28.375 28.738 -0.129 0.000 0.966 176 Q HN 0.777 nan 8.270 nan 0.000 0.412 177 Q N 0.185 119.898 119.800 -0.144 0.000 2.061 177 Q HA -0.211 4.133 4.340 0.007 0.000 0.204 177 Q C 1.456 177.339 176.000 -0.194 0.000 0.984 177 Q CA 2.166 57.849 55.803 -0.201 0.000 0.846 177 Q CB -0.096 28.547 28.738 -0.158 0.000 0.902 177 Q HN 0.462 nan 8.270 nan 0.000 0.421 178 D N -0.736 119.703 120.400 0.066 0.000 2.104 178 D HA -0.160 4.484 4.640 0.007 0.000 0.194 178 D C 1.938 178.248 176.300 0.016 0.000 0.994 178 D CA 1.628 55.800 54.000 0.286 0.000 0.830 178 D CB -0.169 40.843 40.800 0.354 0.000 0.959 178 D HN 0.199 nan 8.370 nan 0.000 0.452 179 V N 1.458 121.207 119.914 -0.276 0.000 2.255 179 V HA -0.231 3.893 4.120 0.007 0.000 0.247 179 V C 2.560 178.342 176.094 -0.519 0.000 1.051 179 V CA 1.232 63.127 62.300 -0.676 0.000 1.018 179 V CB -0.551 30.645 31.823 -1.045 0.000 0.641 179 V HN 0.165 nan 8.190 nan 0.000 0.445 180 L N -0.490 120.493 121.223 -0.399 0.000 2.642 180 L HA -0.080 4.264 4.340 0.007 0.000 0.236 180 L C 2.279 179.024 176.870 -0.208 0.000 1.169 180 L CA 1.230 55.887 54.840 -0.306 0.000 0.851 180 L CB -0.381 41.506 42.059 -0.285 0.000 0.968 180 L HN 0.329 nan 8.230 nan 0.000 0.453 181 R N -1.630 118.791 120.500 -0.130 0.000 2.492 181 R HA 0.157 4.501 4.340 0.007 0.000 0.219 181 R C 0.366 176.763 176.300 0.161 0.000 0.886 181 R CA -0.079 56.008 56.100 -0.022 0.000 1.003 181 R CB 0.310 30.513 30.300 -0.161 0.000 1.345 181 R HN 0.117 nan 8.270 nan 0.000 0.631 182 V N 2.083 122.110 119.914 0.188 0.000 2.694 182 V HA 0.075 4.199 4.120 0.007 0.000 0.306 182 V C 0.356 176.505 176.094 0.092 0.000 1.054 182 V CA -0.551 61.829 62.300 0.133 0.000 1.161 182 V CB 0.145 32.018 31.823 0.082 0.000 0.916 182 V HN 0.082 nan 8.190 nan 0.000 0.490 183 R N 4.377 124.922 120.500 0.075 0.000 2.343 183 R HA 0.381 4.725 4.340 0.007 0.000 0.326 183 R C -0.358 175.974 176.300 0.053 0.000 1.055 183 R CA -0.136 56.000 56.100 0.060 0.000 0.961 183 R CB 0.078 30.411 30.300 0.054 0.000 0.978 183 R HN 0.897 nan 8.270 nan 0.000 0.443 184 V N 4.375 124.327 119.914 0.065 0.000 2.270 184 V HA 0.422 4.546 4.120 0.007 0.000 0.263 184 V C -2.087 174.023 176.094 0.026 0.000 1.066 184 V CA -2.532 59.801 62.300 0.055 0.000 0.857 184 V CB 0.547 32.432 31.823 0.103 0.000 1.099 184 V HN 0.662 nan 8.190 nan 0.000 0.476 185 P HA 0.055 nan 4.420 nan 0.000 0.253 185 P C 0.676 177.976 177.300 0.001 0.000 1.170 185 P CA 0.733 63.837 63.100 0.005 0.000 0.806 185 P CB -0.093 31.604 31.700 -0.006 0.000 0.775 186 T N -0.053 114.505 114.554 0.008 0.000 2.752 186 T HA 0.065 4.419 4.350 0.007 0.000 0.295 186 T C 1.483 176.178 174.700 -0.008 0.000 0.923 186 T CA -0.054 62.048 62.100 0.003 0.000 1.112 186 T CB 0.641 69.514 68.868 0.009 0.000 0.884 186 T HN 0.319 nan 8.240 nan 0.000 0.525 187 T N 3.356 117.902 114.554 -0.014 0.000 2.624 187 T HA 0.028 4.382 4.350 0.007 0.000 0.268 187 T C 1.315 175.995 174.700 -0.033 0.000 1.041 187 T CA 2.356 64.443 62.100 -0.022 0.000 1.159 187 T CB -0.855 67.999 68.868 -0.023 0.000 0.863 187 T HN 0.990 nan 8.240 nan 0.000 0.434 188 G N -0.080 108.695 108.800 -0.042 0.000 3.311 188 G HA2 0.321 4.285 3.960 0.007 0.000 0.130 188 G HA3 0.321 4.285 3.960 0.007 0.000 0.130 188 G C -0.475 174.378 174.900 -0.078 0.000 1.323 188 G CA -0.038 45.016 45.100 -0.076 0.000 1.262 188 G HN 0.530 nan 8.290 nan 0.000 0.678 189 I N 2.518 123.046 120.570 -0.069 0.000 2.396 189 I HA 0.443 4.617 4.170 0.007 0.000 0.292 189 I C -0.865 175.258 176.117 0.010 0.000 0.999 189 I CA -0.979 60.300 61.300 -0.036 0.000 1.310 189 I CB 1.064 39.049 38.000 -0.024 0.000 1.404 189 I HN 0.086 nan 8.210 nan 0.000 0.496 190 I N 7.388 127.979 120.570 0.036 0.000 2.390 190 I HA 0.313 4.487 4.170 0.007 0.000 0.283 190 I C -0.436 175.746 176.117 0.110 0.000 1.016 190 I CA -0.456 60.887 61.300 0.072 0.000 1.151 190 I CB 0.803 38.846 38.000 0.071 0.000 1.293 190 I HN 0.570 nan 8.210 nan 0.000 0.458 191 E N 6.003 126.280 120.200 0.128 0.000 2.187 191 E HA 0.515 4.869 4.350 0.007 0.000 0.268 191 E C -1.730 175.007 176.600 0.229 0.000 0.896 191 E CA -0.879 55.617 56.400 0.161 0.000 0.766 191 E CB 2.406 32.178 29.700 0.120 0.000 1.142 191 E HN 0.457 nan 8.360 nan 0.000 0.408 192 Y N 4.011 124.390 120.300 0.132 0.000 2.326 192 Y HA 0.401 4.955 4.550 0.007 0.000 0.329 192 Y C -2.763 173.270 175.900 0.222 0.000 0.973 192 Y CA -2.544 55.655 58.100 0.165 0.000 1.162 192 Y CB 2.094 40.659 38.460 0.175 0.000 1.147 192 Y HN 0.472 nan 8.280 nan 0.000 0.456 193 P HA 0.429 nan 4.420 nan 0.000 0.294 193 P C -1.398 175.620 177.300 -0.471 0.000 1.294 193 P CA -0.070 62.817 63.100 -0.355 0.000 0.827 193 P CB 1.511 33.082 31.700 -0.215 0.000 0.992 194 F N -0.088 119.714 119.950 -0.246 0.000 2.985 194 F HA 0.751 5.282 4.527 0.007 0.000 0.322 194 F C -1.871 174.015 175.800 0.143 0.000 1.187 194 F CA -1.004 56.952 58.000 -0.075 0.000 0.910 194 F CB 1.259 40.277 39.000 0.029 0.000 1.411 194 F HN 0.248 nan 8.300 nan 0.000 0.492 195 D N 0.995 121.635 120.400 0.401 0.000 2.837 195 D HA 0.357 5.001 4.640 0.007 0.000 0.220 195 D C -1.763 174.860 176.300 0.539 0.000 1.236 195 D CA -0.347 53.867 54.000 0.358 0.000 0.838 195 D CB 2.296 43.193 40.800 0.162 0.000 1.647 195 D HN 0.929 nan 8.370 nan 0.000 0.486 196 L N 2.652 124.242 121.223 0.612 0.000 2.325 196 L HA 0.135 4.479 4.340 0.007 0.000 0.284 196 L C 1.617 178.647 176.870 0.267 0.000 1.089 196 L CA 0.428 55.546 54.840 0.463 0.000 0.836 196 L CB 0.111 42.462 42.059 0.487 0.000 1.184 196 L HN 0.537 nan 8.230 nan 0.000 0.444 197 Q N 2.126 122.029 119.800 0.172 0.000 2.717 197 Q HA -0.432 3.912 4.340 0.007 0.000 0.424 197 Q C 1.658 177.707 176.000 0.082 0.000 1.044 197 Q CA 3.391 59.254 55.803 0.099 0.000 0.997 197 Q CB -1.176 27.602 28.738 0.067 0.000 1.336 197 Q HN 0.999 nan 8.270 nan 0.000 1.018 198 S N -0.455 115.288 115.700 0.071 0.000 2.436 198 S HA 0.164 4.638 4.470 0.007 0.000 0.228 198 S C 0.734 175.338 174.600 0.007 0.000 1.014 198 S CA 0.547 58.766 58.200 0.033 0.000 0.950 198 S CB 0.475 63.690 63.200 0.024 0.000 0.784 198 S HN 0.338 nan 8.310 nan 0.000 0.504 199 V N 1.970 121.897 119.914 0.022 0.000 2.628 199 V HA 0.649 4.773 4.120 0.007 0.000 0.306 199 V C -1.437 174.577 176.094 -0.133 0.000 1.045 199 V CA -1.461 60.776 62.300 -0.106 0.000 0.905 199 V CB 1.402 33.109 31.823 -0.193 0.000 0.997 199 V HN 0.326 nan 8.190 nan 0.000 0.436 200 I N 6.799 127.209 120.570 -0.266 0.000 2.336 200 I HA 0.518 4.692 4.170 0.007 0.000 0.292 200 I C -0.539 175.289 176.117 -0.481 0.000 0.991 200 I CA 0.052 61.206 61.300 -0.243 0.000 1.227 200 I CB 1.083 38.988 38.000 -0.159 0.000 1.366 200 I HN 0.411 nan 8.210 nan 0.000 0.466 201 F N 4.247 123.916 119.950 -0.468 0.000 2.492 201 F HA 0.669 5.200 4.527 0.007 0.000 0.327 201 F C 0.478 175.961 175.800 -0.528 0.000 1.079 201 F CA -0.697 56.971 58.000 -0.554 0.000 0.967 201 F CB 1.688 40.153 39.000 -0.893 0.000 1.169 201 F HN 0.365 nan 8.300 nan 0.000 0.472 202 R N 3.824 124.293 120.500 -0.053 0.000 2.576 202 R HA 0.363 4.707 4.340 0.007 0.000 0.283 202 R C -1.144 175.243 176.300 0.145 0.000 1.493 202 R CA -0.609 55.498 56.100 0.013 0.000 1.170 202 R CB 0.591 30.887 30.300 -0.007 0.000 1.189 202 R HN 0.593 nan 8.270 nan 0.000 0.542 203 M N 3.031 122.788 119.600 0.262 0.000 2.248 203 M HA 0.206 4.690 4.480 0.007 0.000 0.337 203 M C -0.181 176.246 176.300 0.212 0.000 1.121 203 M CA -0.223 55.249 55.300 0.287 0.000 1.155 203 M CB 1.094 33.936 32.600 0.404 0.000 1.514 203 M HN 0.169 nan 8.290 nan 0.000 0.452 204 V N 1.607 121.612 119.914 0.153 0.000 2.735 204 V HA 0.513 4.637 4.120 0.007 0.000 0.310 204 V C -0.837 175.294 176.094 0.062 0.000 1.061 204 V CA -0.671 61.700 62.300 0.117 0.000 0.913 204 V CB 2.449 34.345 31.823 0.122 0.000 1.005 204 V HN 0.825 nan 8.190 nan 0.000 0.428 205 D N 2.352 122.784 120.400 0.054 0.000 2.970 205 D HA 0.470 5.114 4.640 0.007 0.000 0.230 205 D C -0.539 175.761 176.300 0.001 0.000 1.276 205 D CA -0.169 53.845 54.000 0.023 0.000 0.910 205 D CB 2.361 43.189 40.800 0.047 0.000 1.590 205 D HN 0.427 nan 8.370 nan 0.000 0.551 206 V N 2.080 121.983 119.914 -0.019 0.000 2.771 206 V HA 0.527 4.651 4.120 0.007 0.000 0.355 206 V C 1.246 177.345 176.094 0.008 0.000 1.289 206 V CA 0.173 62.437 62.300 -0.059 0.000 1.231 206 V CB 0.609 32.331 31.823 -0.170 0.000 1.396 206 V HN 0.488 nan 8.190 nan 0.000 0.628 207 G N 1.372 110.187 108.800 0.025 0.000 2.403 207 G HA2 0.079 4.043 3.960 0.007 0.000 0.216 207 G HA3 0.079 4.043 3.960 0.007 0.000 0.216 207 G C 1.118 176.045 174.900 0.046 0.000 1.154 207 G CA 0.710 45.840 45.100 0.051 0.000 0.784 207 G HN 0.919 nan 8.290 nan 0.000 0.538 208 G N -0.200 108.610 108.800 0.016 0.000 3.709 208 G HA2 0.398 4.362 3.960 0.007 0.000 0.272 208 G HA3 0.398 4.362 3.960 0.007 0.000 0.272 208 G C -0.040 174.852 174.900 -0.014 0.000 1.259 208 G CA -0.325 44.782 45.100 0.011 0.000 1.512 208 G HN 0.330 nan 8.290 nan 0.000 0.625 209 Q N 0.411 120.208 119.800 -0.006 0.000 2.372 209 Q HA 0.450 4.794 4.340 0.007 0.000 0.259 209 Q C 0.321 176.357 176.000 0.059 0.000 0.993 209 Q CA -0.750 55.031 55.803 -0.037 0.000 0.854 209 Q CB 0.963 29.601 28.738 -0.167 0.000 1.231 209 Q HN 0.173 nan 8.270 nan 0.000 0.462 210 R N 2.333 122.859 120.500 0.043 0.000 4.390 210 R HA 0.388 4.732 4.340 0.007 0.000 0.229 210 R C -1.271 175.086 176.300 0.095 0.000 1.674 210 R CA 0.299 56.441 56.100 0.071 0.000 1.526 210 R CB -0.449 29.879 30.300 0.047 0.000 1.418 210 R HN 0.725 nan 8.270 nan 0.000 0.790 211 S N -1.529 114.266 115.700 0.158 0.000 2.636 211 S HA 0.342 4.816 4.470 0.007 0.000 0.268 211 S C -1.181 173.607 174.600 0.312 0.000 1.159 211 S CA -1.153 57.172 58.200 0.208 0.000 0.815 211 S CB 1.152 64.474 63.200 0.204 0.000 1.130 211 S HN 0.154 nan 8.310 nan 0.000 0.471 212 E N 0.688 121.048 120.200 0.267 0.000 2.289 212 E HA 0.276 4.630 4.350 0.007 0.000 0.278 212 E C 0.868 177.531 176.600 0.106 0.000 1.032 212 E CA -0.393 56.116 56.400 0.181 0.000 0.854 212 E CB 0.823 30.582 29.700 0.098 0.000 1.046 212 E HN 0.576 nan 8.360 nan 0.000 0.409 213 R N 3.170 123.592 120.500 -0.129 0.000 2.115 213 R HA -0.139 4.205 4.340 0.007 0.000 0.230 213 R C 1.779 177.466 176.300 -1.022 0.000 1.111 213 R CA 0.927 56.467 56.100 -0.933 0.000 0.976 213 R CB -0.444 29.521 30.300 -0.558 0.000 0.870 213 R HN 0.468 nan 8.270 nan 0.000 0.445 214 R N 1.303 121.555 120.500 -0.412 0.000 2.377 214 R HA 0.012 4.356 4.340 0.007 0.000 0.207 214 R C 0.805 176.993 176.300 -0.186 0.000 1.075 214 R CA 0.948 56.903 56.100 -0.242 0.000 1.035 214 R CB 0.054 30.329 30.300 -0.041 0.000 0.857 214 R HN -0.052 nan 8.270 nan 0.000 0.475 215 K N 0.002 120.243 120.400 -0.264 0.000 2.373 215 K HA 0.076 4.399 4.320 0.007 0.000 0.200 215 K C 0.842 177.389 176.600 -0.088 0.000 1.054 215 K CA 0.399 56.684 56.287 -0.003 0.000 1.065 215 K CB 0.483 33.050 32.500 0.112 0.000 0.886 215 K HN 0.534 nan 8.250 nan 0.000 0.546 216 W N -1.063 119.989 121.300 -0.415 0.000 2.199 216 W HA 0.249 4.913 4.660 0.006 0.000 0.264 216 W C 1.016 177.115 176.519 -0.701 0.000 0.923 216 W CA -0.441 56.544 57.345 -0.600 0.000 1.221 216 W CB -0.748 28.583 29.460 -0.215 0.000 0.974 216 W HN -0.200 nan 8.180 nan 0.000 0.562 217 I N 3.860 123.850 120.570 -0.966 0.000 2.194 217 I HA -0.337 3.837 4.170 0.007 0.000 0.246 217 I C 2.603 178.276 176.117 -0.741 0.000 1.093 217 I CA 2.744 63.626 61.300 -0.696 0.000 1.355 217 I CB -0.600 36.855 38.000 -0.908 0.000 1.046 217 I HN 0.171 nan 8.210 nan 0.000 0.413 218 H N -1.793 116.651 119.070 -1.044 0.000 2.543 218 H HA -0.076 4.484 4.556 0.007 0.000 0.286 218 H C 1.989 176.942 175.328 -0.625 0.000 1.037 218 H CA 1.101 56.354 56.048 -1.325 0.000 1.250 218 H CB -1.865 27.003 29.762 -1.490 0.000 1.373 218 H HN 0.363 nan 8.280 nan 0.000 0.580 219 C N 0.258 119.193 119.300 -0.607 0.000 2.485 219 C HA 0.004 4.468 4.460 0.007 0.000 0.283 219 C C 0.572 175.135 174.990 -0.712 0.000 1.478 219 C CA 0.431 59.084 59.018 -0.608 0.000 1.741 219 C CB -1.875 25.398 27.740 -0.779 0.000 1.675 219 C HN 0.555 nan 8.230 nan 0.000 0.573 220 F N 0.001 119.924 119.950 -0.044 0.000 2.764 220 F HA 0.255 4.785 4.527 0.006 0.000 0.310 220 F C 0.671 176.587 175.800 0.193 0.000 1.124 220 F CA -0.663 57.418 58.000 0.135 0.000 1.252 220 F CB -0.424 38.754 39.000 0.297 0.000 1.010 220 F HN 0.061 nan 8.300 nan 0.000 0.518 221 E N 2.032 122.333 120.200 0.168 0.000 2.694 221 E HA -0.114 4.240 4.350 0.007 0.000 0.250 221 E C 0.323 177.077 176.600 0.256 0.000 0.963 221 E CA 0.320 56.853 56.400 0.222 0.000 0.949 221 E CB 0.034 29.837 29.700 0.172 0.000 0.911 221 E HN 0.193 nan 8.360 nan 0.000 0.500 222 N N 2.151 121.035 118.700 0.307 0.000 2.696 222 N HA -0.197 4.547 4.740 0.007 0.000 0.271 222 N C -0.241 175.404 175.510 0.225 0.000 0.997 222 N CA 0.967 54.174 53.050 0.263 0.000 0.801 222 N CB -1.479 37.111 38.487 0.171 0.000 0.913 222 N HN 0.346 nan 8.380 nan 0.000 0.557 223 V N -2.482 117.603 119.914 0.284 0.000 3.133 223 V HA 0.213 4.337 4.120 0.007 0.000 0.305 223 V C 1.912 178.091 176.094 0.140 0.000 1.084 223 V CA -0.041 62.383 62.300 0.207 0.000 1.089 223 V CB 0.704 32.673 31.823 0.244 0.000 1.073 223 V HN 0.365 nan 8.190 nan 0.000 0.477 224 T N 1.476 116.086 114.554 0.094 0.000 2.624 224 T HA -0.115 4.239 4.350 0.007 0.000 0.268 224 T C 0.887 175.620 174.700 0.055 0.000 1.041 224 T CA 2.153 64.289 62.100 0.060 0.000 1.159 224 T CB -0.247 68.641 68.868 0.034 0.000 0.863 224 T HN 0.818 nan 8.240 nan 0.000 0.434 225 S N -0.704 115.026 115.700 0.050 0.000 2.564 225 S HA 0.617 5.091 4.470 0.007 0.000 0.274 225 S C -1.658 172.916 174.600 -0.043 0.000 1.124 225 S CA -0.870 57.337 58.200 0.012 0.000 0.869 225 S CB 1.050 64.265 63.200 0.026 0.000 1.105 225 S HN 0.145 nan 8.310 nan 0.000 0.472 226 I N 2.957 123.471 120.570 -0.093 0.000 2.378 226 I HA 0.427 4.601 4.170 0.007 0.000 0.291 226 I C -0.584 175.468 176.117 -0.109 0.000 0.992 226 I CA -0.427 60.780 61.300 -0.156 0.000 1.154 226 I CB 1.382 39.230 38.000 -0.254 0.000 1.315 226 I HN 0.652 nan 8.210 nan 0.000 0.448 227 M N 6.814 126.340 119.600 -0.122 0.000 2.036 227 M HA 0.333 4.817 4.480 0.007 0.000 0.337 227 M C -0.718 175.520 176.300 -0.103 0.000 1.012 227 M CA -0.449 54.720 55.300 -0.218 0.000 0.962 227 M CB 1.297 33.716 32.600 -0.302 0.000 1.423 227 M HN 0.344 nan 8.290 nan 0.000 0.405 228 F N 3.568 123.423 119.950 -0.157 0.000 2.385 228 F HA 0.639 5.170 4.527 0.006 0.000 0.336 228 F C -1.209 174.545 175.800 -0.077 0.000 1.100 228 F CA -0.474 57.505 58.000 -0.036 0.000 1.116 228 F CB 0.800 39.891 39.000 0.152 0.000 1.166 228 F HN 0.332 nan 8.300 nan 0.000 0.511 229 L N 5.759 126.545 121.223 -0.728 0.000 2.409 229 L HA 0.573 4.917 4.340 0.007 0.000 0.272 229 L C -1.114 175.487 176.870 -0.449 0.000 0.980 229 L CA -0.602 54.013 54.840 -0.374 0.000 0.826 229 L CB 1.947 43.889 42.059 -0.195 0.000 1.268 229 L HN 0.322 nan 8.230 nan 0.000 0.407 230 V N 1.722 121.481 119.914 -0.258 0.000 2.628 230 V HA 0.807 4.931 4.120 0.007 0.000 0.306 230 V C 0.172 176.204 176.094 -0.103 0.000 1.045 230 V CA -0.954 61.214 62.300 -0.221 0.000 0.905 230 V CB 1.788 33.316 31.823 -0.491 0.000 0.997 230 V HN 0.823 nan 8.190 nan 0.000 0.436 231 A N 3.732 126.530 122.820 -0.036 0.000 2.362 231 A HA 0.610 4.934 4.320 0.007 0.000 0.276 231 A C 0.823 178.429 177.584 0.037 0.000 1.153 231 A CA -0.299 51.740 52.037 0.002 0.000 0.813 231 A CB 0.281 19.289 19.000 0.013 0.000 1.081 231 A HN 0.916 nan 8.150 nan 0.000 0.507 232 L N 2.571 123.820 121.223 0.044 0.000 2.072 232 L HA -0.134 4.210 4.340 0.007 0.000 0.205 232 L C 2.769 179.729 176.870 0.151 0.000 1.079 232 L CA 1.714 56.603 54.840 0.082 0.000 0.752 232 L CB -0.272 41.817 42.059 0.050 0.000 0.906 232 L HN 0.914 nan 8.230 nan 0.000 0.436 233 S N -0.904 114.848 115.700 0.087 0.000 2.493 233 S HA -0.231 4.243 4.470 0.007 0.000 0.243 233 S C 1.677 176.269 174.600 -0.013 0.000 0.991 233 S CA 1.307 59.536 58.200 0.049 0.000 0.957 233 S CB -0.361 62.830 63.200 -0.014 0.000 0.756 233 S HN 0.379 nan 8.310 nan 0.000 0.521 234 E N 1.543 121.779 120.200 0.061 0.000 2.268 234 E HA -0.123 4.231 4.350 0.007 0.000 0.195 234 E C 1.561 178.192 176.600 0.052 0.000 0.995 234 E CA 1.072 57.501 56.400 0.048 0.000 0.836 234 E CB -0.635 29.134 29.700 0.115 0.000 0.763 234 E HN 0.929 nan 8.360 nan 0.000 0.491 235 Y N 0.315 120.639 120.300 0.039 0.000 2.241 235 Y HA -0.167 4.388 4.550 0.007 0.000 0.286 235 Y C 1.163 177.018 175.900 -0.074 0.000 1.166 235 Y CA 1.459 59.638 58.100 0.130 0.000 1.203 235 Y CB -0.670 37.894 38.460 0.173 0.000 0.977 235 Y HN 0.100 nan 8.280 nan 0.000 0.529 236 D N -1.094 118.847 120.400 -0.765 0.000 2.440 236 D HA 0.118 4.762 4.640 0.007 0.000 0.216 236 D C -0.325 175.783 176.300 -0.320 0.000 1.150 236 D CA -0.230 53.220 54.000 -0.917 0.000 0.832 236 D CB -0.282 39.566 40.800 -1.588 0.000 0.992 236 D HN 0.323 nan 8.370 nan 0.000 0.502 237 Q N 0.074 119.767 119.800 -0.178 0.000 2.259 237 Q HA 0.438 4.782 4.340 0.007 0.000 0.249 237 Q C 1.057 177.062 176.000 0.008 0.000 0.914 237 Q CA -0.349 55.406 55.803 -0.080 0.000 0.904 237 Q CB 2.283 30.974 28.738 -0.077 0.000 1.213 237 Q HN 0.081 nan 8.270 nan 0.000 0.428 238 V N -0.641 119.285 119.914 0.019 0.000 3.350 238 V HA 0.345 4.469 4.120 0.007 0.000 0.246 238 V C 0.179 176.304 176.094 0.051 0.000 1.363 238 V CA -0.396 61.932 62.300 0.046 0.000 1.162 238 V CB -0.386 31.468 31.823 0.052 0.000 0.947 238 V HN 0.720 nan 8.190 nan 0.000 0.454 239 L N 1.640 122.897 121.223 0.056 0.000 3.291 239 L HA -0.176 4.168 4.340 0.007 0.000 0.659 239 L C 1.272 178.187 176.870 0.075 0.000 1.042 239 L CA 0.339 55.227 54.840 0.081 0.000 1.256 239 L CB -0.942 41.164 42.059 0.080 0.000 1.596 239 L HN 0.499 nan 8.230 nan 0.000 0.819 240 V N -1.066 118.897 119.914 0.083 0.000 2.427 240 V HA -0.209 3.915 4.120 0.007 0.000 0.248 240 V C 2.037 178.165 176.094 0.057 0.000 1.051 240 V CA 1.812 64.150 62.300 0.064 0.000 1.048 240 V CB -0.261 31.599 31.823 0.063 0.000 0.666 240 V HN 0.764 nan 8.190 nan 0.000 0.456 241 E N 1.425 121.665 120.200 0.066 0.000 2.051 241 E HA -0.127 4.227 4.350 0.007 0.000 0.192 241 E C 2.146 178.779 176.600 0.055 0.000 0.991 241 E CA 1.500 57.934 56.400 0.056 0.000 0.799 241 E CB -0.570 29.166 29.700 0.060 0.000 0.748 241 E HN 0.540 nan 8.360 nan 0.000 0.449 242 S N 0.616 116.354 115.700 0.063 0.000 2.906 242 S HA -0.057 4.417 4.470 0.007 0.000 0.234 242 S C -0.348 174.284 174.600 0.053 0.000 0.973 242 S CA 0.066 58.302 58.200 0.060 0.000 1.036 242 S CB -0.770 62.471 63.200 0.069 0.000 0.798 242 S HN 0.232 nan 8.310 nan 0.000 0.498 243 D N 2.137 122.565 120.400 0.046 0.000 2.746 243 D HA -0.196 4.448 4.640 0.007 0.000 0.241 243 D C -0.246 176.076 176.300 0.036 0.000 1.140 243 D CA 0.315 54.338 54.000 0.038 0.000 0.707 243 D CB -1.560 39.261 40.800 0.035 0.000 1.034 243 D HN 0.463 nan 8.370 nan 0.000 0.423 244 N N 0.548 119.271 118.700 0.038 0.000 2.707 244 N HA -0.260 4.484 4.740 0.007 0.000 0.253 244 N C -0.233 175.297 175.510 0.034 0.000 0.998 244 N CA 1.453 54.522 53.050 0.032 0.000 0.751 244 N CB -0.561 37.936 38.487 0.016 0.000 0.920 244 N HN 0.745 nan 8.380 nan 0.000 0.539 245 E N 0.645 120.873 120.200 0.047 0.000 2.194 245 E HA 0.063 4.417 4.350 0.007 0.000 0.284 245 E C 0.166 176.804 176.600 0.064 0.000 1.035 245 E CA -0.573 55.860 56.400 0.055 0.000 0.836 245 E CB 0.456 30.196 29.700 0.066 0.000 1.070 245 E HN 0.175 nan 8.360 nan 0.000 0.401 246 N N 5.018 123.757 118.700 0.064 0.000 2.429 246 N HA -0.064 4.680 4.740 0.007 0.000 0.271 246 N C 0.784 176.367 175.510 0.122 0.000 1.272 246 N CA 0.204 53.303 53.050 0.081 0.000 0.921 246 N CB 0.493 39.013 38.487 0.055 0.000 1.128 246 N HN 0.572 nan 8.380 nan 0.000 0.481 247 R N 3.070 123.636 120.500 0.110 0.000 2.139 247 R HA -0.180 4.164 4.340 0.007 0.000 0.243 247 R C 1.674 178.088 176.300 0.190 0.000 1.145 247 R CA 1.296 57.471 56.100 0.125 0.000 0.976 247 R CB -0.022 30.325 30.300 0.080 0.000 0.866 247 R HN 0.678 nan 8.270 nan 0.000 0.449 248 M N -0.364 119.390 119.600 0.255 0.000 2.435 248 M HA -0.082 4.402 4.480 0.007 0.000 0.265 248 M C 1.774 178.293 176.300 0.366 0.000 1.104 248 M CA 0.943 56.463 55.300 0.368 0.000 1.140 248 M CB 0.205 33.090 32.600 0.474 0.000 1.372 248 M HN -0.163 nan 8.290 nan 0.000 0.456 249 E N 1.012 121.412 120.200 0.334 0.000 2.110 249 E HA -0.237 4.117 4.350 0.007 0.000 0.193 249 E C 1.567 178.270 176.600 0.171 0.000 0.988 249 E CA 1.605 58.153 56.400 0.248 0.000 0.804 249 E CB -0.073 29.756 29.700 0.215 0.000 0.745 249 E HN 0.528 nan 8.360 nan 0.000 0.458 250 E N -0.552 119.757 120.200 0.181 0.000 2.033 250 E HA -0.222 4.132 4.350 0.007 0.000 0.199 250 E C 1.999 178.733 176.600 0.223 0.000 1.011 250 E CA 1.512 58.015 56.400 0.171 0.000 0.815 250 E CB -0.355 29.441 29.700 0.159 0.000 0.755 250 E HN 0.199 nan 8.360 nan 0.000 0.451 251 S N -0.241 115.641 115.700 0.304 0.000 2.399 251 S HA -0.155 4.319 4.470 0.007 0.000 0.231 251 S C 1.717 176.634 174.600 0.529 0.000 1.022 251 S CA 1.308 59.786 58.200 0.464 0.000 0.983 251 S CB -0.090 63.424 63.200 0.523 0.000 0.803 251 S HN 0.181 nan 8.310 nan 0.000 0.480 252 K N 0.659 121.190 120.400 0.218 0.000 2.097 252 K HA -0.031 4.293 4.320 0.007 0.000 0.206 252 K C 2.338 178.933 176.600 -0.008 0.000 1.049 252 K CA 1.176 57.323 56.287 -0.233 0.000 0.933 252 K CB -0.314 31.935 32.500 -0.419 0.000 0.717 252 K HN 0.421 nan 8.250 nan 0.000 0.442 253 A N 1.394 124.256 122.820 0.070 0.000 1.873 253 A HA -0.149 4.175 4.320 0.007 0.000 0.215 253 A C 2.083 179.716 177.584 0.082 0.000 1.186 253 A CA 1.052 53.123 52.037 0.058 0.000 0.616 253 A CB -0.565 18.476 19.000 0.068 0.000 0.823 253 A HN 0.231 nan 8.150 nan 0.000 0.442 254 L N -1.263 120.075 121.223 0.191 0.000 1.971 254 L HA -0.173 4.171 4.340 0.007 0.000 0.215 254 L C 2.221 179.160 176.870 0.114 0.000 1.072 254 L CA 2.602 57.582 54.840 0.234 0.000 0.758 254 L CB -0.957 41.366 42.059 0.439 0.000 0.889 254 L HN 0.424 nan 8.230 nan 0.000 0.433 255 F N 0.429 120.320 119.950 -0.099 0.000 2.126 255 F HA -0.249 4.282 4.527 0.006 0.000 0.299 255 F C 2.786 178.396 175.800 -0.316 0.000 1.096 255 F CA 2.167 59.831 58.000 -0.561 0.000 1.255 255 F CB -0.430 38.245 39.000 -0.541 0.000 0.997 255 F HN 0.136 nan 8.300 nan 0.000 0.479 256 R N -0.292 120.083 120.500 -0.208 0.000 2.083 256 R HA -0.154 4.190 4.340 0.007 0.000 0.237 256 R C 1.978 178.076 176.300 -0.337 0.000 1.137 256 R CA 2.182 58.116 56.100 -0.278 0.000 0.951 256 R CB -0.742 29.475 30.300 -0.139 0.000 0.851 256 R HN 0.318 nan 8.270 nan 0.000 0.434 257 T N 1.288 115.674 114.554 -0.280 0.000 2.737 257 T HA -0.129 4.225 4.350 0.007 0.000 0.265 257 T C 1.848 176.165 174.700 -0.638 0.000 1.038 257 T CA 1.265 63.138 62.100 -0.378 0.000 1.144 257 T CB -0.241 68.484 68.868 -0.240 0.000 0.866 257 T HN 0.206 nan 8.240 nan 0.000 0.434 258 I N 0.524 120.831 120.570 -0.438 0.000 2.264 258 I HA -0.122 4.052 4.170 0.007 0.000 0.248 258 I C 1.918 177.879 176.117 -0.260 0.000 1.111 258 I CA 1.086 62.231 61.300 -0.259 0.000 1.382 258 I CB -0.085 37.888 38.000 -0.045 0.000 1.060 258 I HN 0.117 nan 8.210 nan 0.000 0.418 259 I N -0.265 119.981 120.570 -0.540 0.000 3.251 259 I HA -0.139 4.035 4.170 0.007 0.000 0.277 259 I C 2.109 178.069 176.117 -0.261 0.000 1.268 259 I CA 1.384 62.397 61.300 -0.479 0.000 1.449 259 I CB -0.383 37.101 38.000 -0.860 0.000 1.083 259 I HN 0.396 nan 8.210 nan 0.000 0.464 260 T N -3.301 111.077 114.554 -0.292 0.000 3.037 260 T HA 0.089 4.443 4.350 0.007 0.000 0.251 260 T C 0.839 175.459 174.700 -0.133 0.000 1.079 260 T CA -0.129 61.847 62.100 -0.207 0.000 1.067 260 T CB -0.710 68.026 68.868 -0.220 0.000 0.948 260 T HN 0.146 nan 8.240 nan 0.000 0.496 261 Y N 2.845 123.103 120.300 -0.071 0.000 2.881 261 Y HA 0.059 4.612 4.550 0.006 0.000 0.335 261 Y C -1.118 174.602 175.900 -0.299 0.000 1.263 261 Y CA -2.101 55.885 58.100 -0.189 0.000 1.572 261 Y CB 0.344 38.757 38.460 -0.078 0.000 1.237 261 Y HN 0.147 nan 8.280 nan 0.000 0.568 262 P HA -0.183 nan 4.420 nan 0.000 0.218 262 P C 0.655 177.755 177.300 -0.333 0.000 1.149 262 P CA 1.500 64.363 63.100 -0.395 0.000 0.817 262 P CB 0.022 31.358 31.700 -0.606 0.000 0.785 263 W N -1.741 119.425 121.300 -0.224 0.000 2.364 263 W HA -0.085 4.578 4.660 0.006 0.000 0.281 263 W C 1.100 177.504 176.519 -0.191 0.000 1.219 263 W CA 0.232 57.363 57.345 -0.357 0.000 1.220 263 W CB -1.281 27.734 29.460 -0.741 0.000 1.127 263 W HN -0.102 nan 8.180 nan 0.000 0.556 264 F N 0.413 120.515 119.950 0.253 0.000 2.678 264 F HA 0.121 4.652 4.527 0.006 0.000 0.305 264 F C 2.268 178.131 175.800 0.105 0.000 1.090 264 F CA -0.391 57.723 58.000 0.190 0.000 1.272 264 F CB -1.154 37.968 39.000 0.204 0.000 1.060 264 F HN -0.146 nan 8.300 nan 0.000 0.576 265 Q N 1.898 121.820 119.800 0.202 0.000 1.978 265 Q HA -0.279 4.065 4.340 0.007 0.000 0.211 265 Q C 1.478 177.553 176.000 0.125 0.000 1.013 265 Q CA 2.567 58.441 55.803 0.118 0.000 0.869 265 Q CB -0.785 27.983 28.738 0.049 0.000 0.953 265 Q HN 0.217 nan 8.270 nan 0.000 0.415 266 N N 0.108 118.883 118.700 0.124 0.000 2.520 266 N HA -0.041 4.703 4.740 0.007 0.000 0.185 266 N C -0.208 175.372 175.510 0.117 0.000 1.068 266 N CA 0.881 53.993 53.050 0.104 0.000 0.911 266 N CB -0.287 38.255 38.487 0.092 0.000 0.961 266 N HN 0.264 nan 8.380 nan 0.000 0.446 267 S N 0.939 116.737 115.700 0.163 0.000 2.474 267 S HA 0.195 4.669 4.470 0.007 0.000 0.276 267 S C 0.283 174.941 174.600 0.096 0.000 1.227 267 S CA -0.816 57.468 58.200 0.140 0.000 1.050 267 S CB 0.218 63.538 63.200 0.200 0.000 0.939 267 S HN 0.332 nan 8.310 nan 0.000 0.490 268 S N 4.354 120.092 115.700 0.062 0.000 2.549 268 S HA 0.342 4.816 4.470 0.007 0.000 0.286 268 S C -0.094 174.538 174.600 0.053 0.000 1.314 268 S CA -0.750 57.487 58.200 0.062 0.000 1.062 268 S CB 0.473 63.662 63.200 -0.018 0.000 0.865 268 S HN 0.540 nan 8.310 nan 0.000 0.498 269 V N 4.260 124.246 119.914 0.120 0.000 2.427 269 V HA 0.509 4.633 4.120 0.007 0.000 0.286 269 V C 0.019 176.190 176.094 0.128 0.000 1.034 269 V CA -0.733 61.625 62.300 0.096 0.000 0.893 269 V CB 0.893 32.781 31.823 0.110 0.000 0.982 269 V HN 0.899 nan 8.190 nan 0.000 0.452 270 I N 4.912 125.482 120.570 0.000 0.000 2.465 270 I HA 0.404 4.578 4.170 0.007 0.000 0.291 270 I C -0.908 175.096 176.117 -0.187 0.000 1.014 270 I CA -0.664 60.570 61.300 -0.110 0.000 1.093 270 I CB 2.006 39.810 38.000 -0.328 0.000 1.267 270 I HN 0.419 nan 8.210 nan 0.000 0.431 271 L N 7.624 128.753 121.223 -0.156 0.000 2.283 271 L HA 0.505 4.849 4.340 0.007 0.000 0.281 271 L C -1.099 175.691 176.870 -0.134 0.000 1.033 271 L CA -0.037 54.712 54.840 -0.153 0.000 0.848 271 L CB 0.090 42.035 42.059 -0.191 0.000 1.226 271 L HN 0.199 nan 8.230 nan 0.000 0.429 272 F N 5.478 125.395 119.950 -0.055 0.000 2.438 272 F HA 0.303 4.834 4.527 0.006 0.000 0.356 272 F C 0.325 176.060 175.800 -0.108 0.000 1.099 272 F CA -0.596 57.368 58.000 -0.059 0.000 1.185 272 F CB 0.703 39.659 39.000 -0.073 0.000 1.115 272 F HN 0.235 nan 8.300 nan 0.000 0.526 273 L N 4.764 126.079 121.223 0.154 0.000 2.314 273 L HA 0.257 4.601 4.340 0.007 0.000 0.275 273 L C 0.056 177.008 176.870 0.137 0.000 1.068 273 L CA -0.417 54.481 54.840 0.097 0.000 0.894 273 L CB 0.315 42.489 42.059 0.192 0.000 1.275 273 L HN 0.553 nan 8.230 nan 0.000 0.432 274 N N 2.764 121.501 118.700 0.061 0.000 2.447 274 N HA 0.233 4.977 4.740 0.007 0.000 0.271 274 N C -0.076 175.449 175.510 0.025 0.000 1.226 274 N CA -0.317 52.754 53.050 0.035 0.000 0.980 274 N CB 0.744 39.233 38.487 0.003 0.000 1.206 274 N HN 0.279 nan 8.380 nan 0.000 0.558 275 K N -0.595 119.809 120.400 0.006 0.000 3.148 275 K HA -0.243 4.081 4.320 0.007 0.000 0.267 275 K C 0.472 177.076 176.600 0.007 0.000 0.996 275 K CA 0.815 57.102 56.287 -0.001 0.000 0.737 275 K CB -1.271 31.227 32.500 -0.003 0.000 1.308 275 K HN 0.704 nan 8.250 nan 0.000 0.470 276 K N 0.225 120.632 120.400 0.010 0.000 2.116 276 K HA -0.140 4.184 4.320 0.007 0.000 0.203 276 K C 1.440 178.026 176.600 -0.025 0.000 1.052 276 K CA 1.553 57.837 56.287 -0.005 0.000 0.952 276 K CB -0.078 32.428 32.500 0.010 0.000 0.729 276 K HN 0.348 nan 8.250 nan 0.000 0.446 277 D N 1.913 122.301 120.400 -0.021 0.000 2.218 277 D HA -0.196 4.448 4.640 0.007 0.000 0.204 277 D C 1.908 178.197 176.300 -0.018 0.000 0.976 277 D CA 0.956 54.941 54.000 -0.025 0.000 0.853 277 D CB -0.202 40.580 40.800 -0.029 0.000 0.939 277 D HN 0.357 nan 8.370 nan 0.000 0.481 278 L N -0.459 120.755 121.223 -0.015 0.000 2.341 278 L HA 0.016 4.360 4.340 0.007 0.000 0.214 278 L C 2.434 179.295 176.870 -0.016 0.000 1.115 278 L CA -0.030 54.804 54.840 -0.010 0.000 0.820 278 L CB -0.195 41.858 42.059 -0.010 0.000 0.944 278 L HN 0.043 nan 8.230 nan 0.000 0.452 279 L N 0.822 122.037 121.223 -0.013 0.000 1.973 279 L HA -0.191 4.153 4.340 0.007 0.000 0.208 279 L C 2.661 179.500 176.870 -0.053 0.000 1.073 279 L CA 2.007 56.841 54.840 -0.009 0.000 0.746 279 L CB -0.704 41.338 42.059 -0.028 0.000 0.891 279 L HN 0.339 nan 8.230 nan 0.000 0.433 280 E N -0.102 120.058 120.200 -0.066 0.000 2.347 280 E HA -0.277 4.077 4.350 0.007 0.000 0.196 280 E C 1.806 178.372 176.600 -0.057 0.000 1.008 280 E CA 1.254 57.609 56.400 -0.074 0.000 0.852 280 E CB -0.701 28.957 29.700 -0.070 0.000 0.783 280 E HN 0.801 nan 8.360 nan 0.000 0.505 281 E N 1.917 122.095 120.200 -0.036 0.000 2.085 281 E HA -0.235 4.119 4.350 0.007 0.000 0.194 281 E C 1.878 178.448 176.600 -0.049 0.000 0.994 281 E CA 2.015 58.418 56.400 0.005 0.000 0.801 281 E CB 0.024 29.744 29.700 0.034 0.000 0.743 281 E HN 0.434 nan 8.360 nan 0.000 0.453 282 K N -0.476 119.793 120.400 -0.218 0.000 2.354 282 K HA 0.050 4.374 4.320 0.007 0.000 0.194 282 K C 1.811 177.991 176.600 -0.699 0.000 1.038 282 K CA 0.207 56.062 56.287 -0.721 0.000 1.052 282 K CB 0.005 32.201 32.500 -0.506 0.000 0.861 282 K HN 0.028 nan 8.250 nan 0.000 0.535 283 I N 1.424 121.821 120.570 -0.289 0.000 3.176 283 I HA -0.023 4.151 4.170 0.007 0.000 0.275 283 I C 1.295 177.307 176.117 -0.175 0.000 1.298 283 I CA 0.775 61.962 61.300 -0.188 0.000 1.445 283 I CB -0.089 37.817 38.000 -0.157 0.000 1.075 283 I HN 0.246 nan 8.210 nan 0.000 0.482 284 M N -0.779 118.708 119.600 -0.188 0.000 2.288 284 M HA -0.083 4.401 4.480 0.007 0.000 0.266 284 M C 2.064 178.350 176.300 -0.024 0.000 1.072 284 M CA 1.607 56.885 55.300 -0.037 0.000 1.132 284 M CB -1.362 31.276 32.600 0.064 0.000 1.386 284 M HN 0.433 nan 8.290 nan 0.000 0.432 285 Y N -1.808 118.419 120.300 -0.122 0.000 2.259 285 Y HA 0.355 4.909 4.550 0.006 0.000 0.285 285 Y C 1.540 177.222 175.900 -0.364 0.000 1.130 285 Y CA -0.506 57.476 58.100 -0.197 0.000 1.144 285 Y CB -1.088 37.308 38.460 -0.107 0.000 1.093 285 Y HN -0.070 nan 8.280 nan 0.000 0.507 286 S N 1.280 116.789 115.700 -0.319 0.000 2.549 286 S HA 0.075 4.549 4.470 0.007 0.000 0.283 286 S C -0.762 173.744 174.600 -0.157 0.000 1.320 286 S CA -0.453 57.629 58.200 -0.197 0.000 1.058 286 S CB -0.255 62.792 63.200 -0.255 0.000 0.882 286 S HN 0.355 nan 8.310 nan 0.000 0.498 287 H N 4.607 123.796 119.070 0.199 0.000 2.476 287 H HA 0.239 4.799 4.556 0.007 0.000 0.328 287 H C 0.684 176.173 175.328 0.269 0.000 1.073 287 H CA -0.632 55.529 56.048 0.189 0.000 1.229 287 H CB 1.588 31.453 29.762 0.171 0.000 1.432 287 H HN 0.530 nan 8.280 nan 0.000 0.477 288 L N 4.750 126.085 121.223 0.187 0.000 2.131 288 L HA -0.175 4.169 4.340 0.007 0.000 0.210 288 L C 1.968 178.972 176.870 0.223 0.000 1.092 288 L CA 1.288 56.122 54.840 -0.010 0.000 0.759 288 L CB -0.449 41.176 42.059 -0.724 0.000 0.903 288 L HN 0.516 nan 8.230 nan 0.000 0.435 289 V N -0.919 119.176 119.914 0.302 0.000 2.255 289 V HA -0.255 3.869 4.120 0.007 0.000 0.247 289 V C 1.691 177.919 176.094 0.223 0.000 1.051 289 V CA 1.766 64.238 62.300 0.287 0.000 1.018 289 V CB -1.766 30.173 31.823 0.192 0.000 0.641 289 V HN 0.641 nan 8.190 nan 0.000 0.445 290 D N -1.821 118.711 120.400 0.220 0.000 2.346 290 D HA -0.028 4.616 4.640 0.007 0.000 0.248 290 D C 0.982 177.221 176.300 -0.102 0.000 1.173 290 D CA 0.483 54.524 54.000 0.069 0.000 0.878 290 D CB -0.474 40.350 40.800 0.041 0.000 0.919 290 D HN 0.614 nan 8.370 nan 0.000 0.513 291 Y N -1.277 119.019 120.300 -0.007 0.000 2.441 291 Y HA 0.340 4.893 4.550 0.007 0.000 0.266 291 Y C -0.162 175.417 175.900 -0.534 0.000 1.093 291 Y CA -0.563 57.398 58.100 -0.232 0.000 1.246 291 Y CB 0.824 39.177 38.460 -0.179 0.000 1.262 291 Y HN -0.129 nan 8.280 nan 0.000 0.518 292 F N 0.161 120.250 119.950 0.230 0.000 3.050 292 F HA 0.355 4.887 4.527 0.007 0.000 0.382 292 F C -2.138 173.751 175.800 0.148 0.000 1.246 292 F CA -2.007 56.111 58.000 0.196 0.000 1.217 292 F CB 1.280 40.432 39.000 0.252 0.000 1.795 292 F HN -0.191 nan 8.300 nan 0.000 0.622 293 P HA -0.270 nan 4.420 nan 0.000 0.218 293 P C 1.454 178.849 177.300 0.159 0.000 1.150 293 P CA 1.815 65.004 63.100 0.149 0.000 0.841 293 P CB 0.134 31.893 31.700 0.099 0.000 0.784 294 E N -1.864 118.475 120.200 0.232 0.000 2.204 294 E HA -0.212 4.142 4.350 0.007 0.000 0.194 294 E C 0.696 177.414 176.600 0.197 0.000 0.989 294 E CA 0.029 56.565 56.400 0.226 0.000 0.824 294 E CB -1.031 28.848 29.700 0.298 0.000 0.756 294 E HN 0.191 nan 8.360 nan 0.000 0.477 295 Y N 1.933 122.190 120.300 -0.073 0.000 2.904 295 Y HA -0.140 4.414 4.550 0.007 0.000 0.336 295 Y C 0.682 176.468 175.900 -0.190 0.000 1.263 295 Y CA 0.511 58.325 58.100 -0.477 0.000 1.547 295 Y CB 0.744 38.753 38.460 -0.752 0.000 1.272 295 Y HN -0.015 nan 8.280 nan 0.000 0.596 296 D N 2.717 122.654 120.400 -0.772 0.000 2.461 296 D HA 0.108 4.752 4.640 0.007 0.000 0.266 296 D C 1.089 176.987 176.300 -0.670 0.000 1.085 296 D CA 0.768 54.459 54.000 -0.515 0.000 0.887 296 D CB 0.298 40.979 40.800 -0.200 0.000 1.309 296 D HN 0.798 nan 8.370 nan 0.000 0.498 297 G N 1.760 109.975 108.800 -0.975 0.000 2.466 297 G HA2 0.181 4.145 3.960 0.007 0.000 0.279 297 G HA3 0.181 4.145 3.960 0.007 0.000 0.279 297 G C -1.966 172.700 174.900 -0.391 0.000 1.410 297 G CA -0.368 44.416 45.100 -0.527 0.000 1.065 297 G HN 0.101 nan 8.290 nan 0.000 0.547 298 P HA 0.219 nan 4.420 nan 0.000 0.277 298 P C -0.730 176.606 177.300 0.059 0.000 1.271 298 P CA -0.232 62.842 63.100 -0.044 0.000 0.795 298 P CB 0.886 32.582 31.700 -0.006 0.000 1.101 299 Q N -0.637 119.196 119.800 0.055 0.000 2.195 299 Q HA 0.412 4.756 4.340 0.007 0.000 0.250 299 Q C -0.141 175.930 176.000 0.118 0.000 0.988 299 Q CA -0.860 55.020 55.803 0.128 0.000 0.911 299 Q CB 0.933 29.704 28.738 0.056 0.000 1.258 299 Q HN 0.262 nan 8.270 nan 0.000 0.475 300 R N 0.736 121.324 120.500 0.147 0.000 3.333 300 R HA -0.187 4.157 4.340 0.007 0.000 0.256 300 R C -1.077 175.240 176.300 0.028 0.000 1.010 300 R CA 0.518 56.663 56.100 0.075 0.000 0.680 300 R CB -1.379 28.974 30.300 0.089 0.000 1.102 300 R HN 0.564 nan 8.270 nan 0.000 0.440 301 D N -1.324 119.083 120.400 0.011 0.000 2.686 301 D HA 0.461 5.105 4.640 0.007 0.000 0.249 301 D C 0.572 176.834 176.300 -0.063 0.000 1.260 301 D CA 0.241 54.234 54.000 -0.012 0.000 0.910 301 D CB 1.530 42.342 40.800 0.019 0.000 1.323 301 D HN 0.085 nan 8.370 nan 0.000 0.561 302 A N 3.498 126.267 122.820 -0.086 0.000 1.855 302 A HA -0.169 4.155 4.320 0.007 0.000 0.215 302 A C 1.758 179.246 177.584 -0.160 0.000 1.191 302 A CA 1.396 53.351 52.037 -0.136 0.000 0.613 302 A CB -0.292 18.629 19.000 -0.131 0.000 0.829 302 A HN 0.548 nan 8.150 nan 0.000 0.442 303 Q N -0.035 119.685 119.800 -0.133 0.000 2.061 303 Q HA -0.064 4.280 4.340 0.007 0.000 0.204 303 Q C 2.299 178.255 176.000 -0.074 0.000 0.984 303 Q CA 2.031 57.749 55.803 -0.142 0.000 0.846 303 Q CB -0.733 27.951 28.738 -0.091 0.000 0.902 303 Q HN 0.650 nan 8.270 nan 0.000 0.421 304 A N 0.260 123.074 122.820 -0.010 0.000 1.933 304 A HA -0.101 4.223 4.320 0.007 0.000 0.218 304 A C 2.209 179.855 177.584 0.104 0.000 1.175 304 A CA 1.857 53.946 52.037 0.086 0.000 0.628 304 A CB -0.901 18.184 19.000 0.141 0.000 0.814 304 A HN 0.383 nan 8.150 nan 0.000 0.444 305 A N -0.295 122.495 122.820 -0.051 0.000 1.872 305 A HA -0.066 4.258 4.320 0.007 0.000 0.214 305 A C 2.220 179.750 177.584 -0.089 0.000 1.187 305 A CA 1.168 53.084 52.037 -0.202 0.000 0.614 305 A CB -0.442 18.332 19.000 -0.377 0.000 0.826 305 A HN 0.524 nan 8.150 nan 0.000 0.442 306 R N -0.085 120.332 120.500 -0.137 0.000 2.097 306 R HA -0.206 4.138 4.340 0.007 0.000 0.236 306 R C 2.112 178.452 176.300 0.067 0.000 1.135 306 R CA 1.894 57.913 56.100 -0.134 0.000 0.934 306 R CB -0.552 29.396 30.300 -0.587 0.000 0.846 306 R HN 0.667 nan 8.270 nan 0.000 0.431 307 E N -0.042 120.195 120.200 0.062 0.000 2.085 307 E HA -0.225 4.129 4.350 0.007 0.000 0.194 307 E C 1.737 178.427 176.600 0.151 0.000 0.994 307 E CA 1.437 57.929 56.400 0.154 0.000 0.801 307 E CB -0.234 29.539 29.700 0.122 0.000 0.743 307 E HN 0.248 nan 8.360 nan 0.000 0.453 308 F N 1.069 121.038 119.950 0.031 0.000 2.075 308 F HA -0.190 4.341 4.527 0.006 0.000 0.297 308 F C 1.989 177.770 175.800 -0.031 0.000 1.113 308 F CA 1.382 59.397 58.000 0.024 0.000 1.218 308 F CB -0.195 38.823 39.000 0.031 0.000 0.984 308 F HN -0.097 nan 8.300 nan 0.000 0.472 309 I N 0.014 120.605 120.570 0.034 0.000 2.127 309 I HA -0.307 3.867 4.170 0.007 0.000 0.241 309 I C 2.316 178.430 176.117 -0.004 0.000 1.075 309 I CA 1.339 62.619 61.300 -0.033 0.000 1.334 309 I CB -0.657 37.382 38.000 0.065 0.000 1.040 309 I HN 0.227 nan 8.210 nan 0.000 0.405 310 L N 0.613 121.864 121.223 0.046 0.000 2.263 310 L HA -0.240 4.104 4.340 0.007 0.000 0.216 310 L C 2.135 178.985 176.870 -0.033 0.000 1.111 310 L CA 1.860 56.715 54.840 0.025 0.000 0.773 310 L CB -0.543 41.577 42.059 0.101 0.000 0.906 310 L HN 0.073 nan 8.230 nan 0.000 0.439 311 K N -0.945 119.383 120.400 -0.119 0.000 2.099 311 K HA 0.032 4.356 4.320 0.007 0.000 0.203 311 K C 1.961 178.429 176.600 -0.220 0.000 1.047 311 K CA 1.510 57.697 56.287 -0.168 0.000 0.963 311 K CB -0.164 32.218 32.500 -0.197 0.000 0.759 311 K HN 0.348 nan 8.250 nan 0.000 0.451 312 M N -0.872 118.496 119.600 -0.387 0.000 2.149 312 M HA -0.108 4.376 4.480 0.007 0.000 0.261 312 M C 1.668 177.808 176.300 -0.266 0.000 1.064 312 M CA 1.634 56.709 55.300 -0.374 0.000 1.102 312 M CB -0.557 31.730 32.600 -0.521 0.000 1.369 312 M HN -0.039 nan 8.290 nan 0.000 0.408 313 F N 0.532 120.342 119.950 -0.233 0.000 2.113 313 F HA -0.117 4.414 4.527 0.006 0.000 0.297 313 F C 2.485 178.217 175.800 -0.112 0.000 1.103 313 F CA 1.288 59.145 58.000 -0.238 0.000 1.248 313 F CB -0.590 38.153 39.000 -0.428 0.000 0.999 313 F HN -0.192 nan 8.300 nan 0.000 0.475 314 V N 0.027 119.976 119.914 0.059 0.000 2.343 314 V HA -0.297 3.827 4.120 0.007 0.000 0.247 314 V C 1.843 177.965 176.094 0.046 0.000 1.051 314 V CA 2.013 64.350 62.300 0.061 0.000 1.036 314 V CB -0.573 31.241 31.823 -0.015 0.000 0.654 314 V HN 0.263 nan 8.190 nan 0.000 0.451 315 D N 0.154 120.544 120.400 -0.018 0.000 2.239 315 D HA -0.179 4.465 4.640 0.007 0.000 0.202 315 D C 1.905 178.192 176.300 -0.022 0.000 0.993 315 D CA 1.230 55.206 54.000 -0.040 0.000 0.874 315 D CB -0.257 40.492 40.800 -0.085 0.000 0.922 315 D HN 0.387 nan 8.370 nan 0.000 0.464 316 L N 0.168 121.400 121.223 0.016 0.000 2.465 316 L HA -0.054 4.290 4.340 0.007 0.000 0.224 316 L C 1.139 177.993 176.870 -0.027 0.000 1.145 316 L CA 0.060 54.903 54.840 0.004 0.000 0.834 316 L CB -0.401 41.695 42.059 0.061 0.000 0.944 316 L HN -0.046 nan 8.230 nan 0.000 0.451 317 N N 1.959 120.665 118.700 0.010 0.000 2.442 317 N HA 0.108 4.852 4.740 0.007 0.000 0.265 317 N C -2.403 173.078 175.510 -0.048 0.000 1.138 317 N CA -1.207 51.819 53.050 -0.040 0.000 0.956 317 N CB 1.154 39.641 38.487 0.000 0.000 1.067 317 N HN -0.102 nan 8.380 nan 0.000 0.474 318 P HA 0.330 nan 4.420 nan 0.000 0.238 318 P C -1.599 175.673 177.300 -0.047 0.000 1.758 318 P CA -0.168 62.899 63.100 -0.055 0.000 1.142 318 P CB 0.058 31.720 31.700 -0.065 0.000 1.722 319 D N 0.076 120.453 120.400 -0.038 0.000 2.526 319 D HA -0.133 4.511 4.640 0.007 0.000 0.123 319 D C -0.023 176.259 176.300 -0.030 0.000 0.757 319 D CA -0.390 53.591 54.000 -0.032 0.000 1.317 319 D CB -0.627 40.155 40.800 -0.031 0.000 5.040 319 D HN 0.016 nan 8.370 nan 0.000 0.754 320 S N 1.411 117.094 115.700 -0.028 0.000 2.368 320 S HA -0.216 4.258 4.470 0.007 0.000 0.226 320 S C 1.257 175.840 174.600 -0.028 0.000 1.044 320 S CA 2.112 60.294 58.200 -0.030 0.000 1.062 320 S CB -0.280 62.905 63.200 -0.025 0.000 0.931 320 S HN 0.590 nan 8.310 nan 0.000 0.440 321 D N 0.511 120.900 120.400 -0.018 0.000 2.203 321 D HA -0.101 4.543 4.640 0.007 0.000 0.199 321 D C 0.970 177.269 176.300 -0.001 0.000 0.997 321 D CA 1.060 55.055 54.000 -0.008 0.000 0.863 321 D CB -0.147 40.652 40.800 -0.003 0.000 0.928 321 D HN 0.186 nan 8.370 nan 0.000 0.458 322 K N 1.385 121.781 120.400 -0.006 0.000 2.266 322 K HA 0.147 4.471 4.320 0.007 0.000 0.274 322 K C -0.662 175.924 176.600 -0.024 0.000 1.090 322 K CA -0.430 55.862 56.287 0.009 0.000 0.925 322 K CB 0.108 32.617 32.500 0.016 0.000 1.225 322 K HN -0.196 nan 8.250 nan 0.000 0.458 323 I N 6.147 126.689 120.570 -0.047 0.000 2.441 323 I HA 0.191 4.365 4.170 0.007 0.000 0.287 323 I C 0.552 176.516 176.117 -0.254 0.000 1.049 323 I CA -0.531 60.631 61.300 -0.230 0.000 1.381 323 I CB 0.427 38.176 38.000 -0.418 0.000 1.409 323 I HN 0.512 nan 8.210 nan 0.000 0.523 324 I N 7.153 127.558 120.570 -0.276 0.000 2.359 324 I HA 0.214 4.388 4.170 0.007 0.000 0.294 324 I C -0.793 175.117 176.117 -0.344 0.000 0.987 324 I CA -0.601 60.616 61.300 -0.138 0.000 1.225 324 I CB 0.733 38.724 38.000 -0.015 0.000 1.366 324 I HN 0.337 nan 8.210 nan 0.000 0.466 325 Y N 4.538 124.790 120.300 -0.079 0.000 2.491 325 Y HA 0.346 4.900 4.550 0.007 0.000 0.334 325 Y C 0.660 176.429 175.900 -0.218 0.000 0.969 325 Y CA -0.866 57.149 58.100 -0.142 0.000 1.241 325 Y CB 1.026 39.440 38.460 -0.076 0.000 1.105 325 Y HN 0.542 nan 8.280 nan 0.000 0.503 326 S N 2.695 118.256 115.700 -0.231 0.000 2.654 326 S HA 0.591 5.065 4.470 0.007 0.000 0.283 326 S C -0.802 173.465 174.600 -0.555 0.000 1.180 326 S CA -0.744 57.276 58.200 -0.299 0.000 1.021 326 S CB 1.378 64.375 63.200 -0.338 0.000 1.018 326 S HN 0.635 nan 8.310 nan 0.000 0.532 327 H N -0.573 118.404 119.070 -0.156 0.000 2.980 327 H HA 0.433 4.993 4.556 0.007 0.000 0.367 327 H C -1.572 173.613 175.328 -0.238 0.000 1.206 327 H CA -0.631 55.344 56.048 -0.123 0.000 1.126 327 H CB 1.221 31.113 29.762 0.216 0.000 1.838 327 H HN 0.543 nan 8.280 nan 0.000 0.552 328 F N 1.512 121.602 119.950 0.232 0.000 2.415 328 F HA 0.331 4.862 4.527 0.006 0.000 0.348 328 F C 0.790 176.647 175.800 0.095 0.000 1.119 328 F CA -0.541 57.533 58.000 0.124 0.000 1.069 328 F CB 1.692 40.731 39.000 0.066 0.000 1.124 328 F HN 0.351 nan 8.300 nan 0.000 0.472 329 T N -0.350 114.338 114.554 0.223 0.000 2.893 329 T HA 0.469 4.823 4.350 0.007 0.000 0.293 329 T C -1.185 173.532 174.700 0.028 0.000 1.027 329 T CA -0.885 61.255 62.100 0.067 0.000 0.988 329 T CB 1.375 70.195 68.868 -0.080 0.000 1.043 329 T HN 0.753 nan 8.240 nan 0.000 0.461 330 C N 3.363 122.656 119.300 -0.012 0.000 2.264 330 C HA 0.786 5.250 4.460 0.007 0.000 0.322 330 C C 1.763 176.704 174.990 -0.081 0.000 1.210 330 C CA -0.046 58.948 59.018 -0.041 0.000 1.539 330 C CB -1.183 26.532 27.740 -0.041 0.000 2.167 330 C HN 1.130 nan 8.230 nan 0.000 0.463 331 A N 3.734 126.504 122.820 -0.083 0.000 2.067 331 A HA -0.066 4.258 4.320 0.007 0.000 0.219 331 A C 2.145 179.642 177.584 -0.145 0.000 1.158 331 A CA 2.171 54.141 52.037 -0.110 0.000 0.661 331 A CB -0.616 18.349 19.000 -0.058 0.000 0.801 331 A HN 1.115 nan 8.150 nan 0.000 0.452 332 T N -2.706 111.768 114.554 -0.134 0.000 2.995 332 T HA -0.041 4.313 4.350 0.007 0.000 0.269 332 T C 0.592 175.199 174.700 -0.155 0.000 1.091 332 T CA 0.706 62.708 62.100 -0.162 0.000 1.128 332 T CB -0.288 68.475 68.868 -0.176 0.000 0.891 332 T HN 0.281 nan 8.240 nan 0.000 0.492 333 D N 1.671 121.993 120.400 -0.129 0.000 2.352 333 D HA 0.206 4.850 4.640 0.007 0.000 0.245 333 D C 0.859 177.087 176.300 -0.120 0.000 1.224 333 D CA 0.035 53.970 54.000 -0.109 0.000 0.879 333 D CB 1.346 42.098 40.800 -0.080 0.000 1.057 333 D HN 0.116 nan 8.370 nan 0.000 0.491 334 T N 2.888 117.372 114.554 -0.115 0.000 2.788 334 T HA -0.127 4.227 4.350 0.007 0.000 0.268 334 T C 1.475 176.140 174.700 -0.059 0.000 1.044 334 T CA 0.843 62.875 62.100 -0.114 0.000 1.139 334 T CB 0.264 69.074 68.868 -0.097 0.000 0.867 334 T HN 0.409 nan 8.240 nan 0.000 0.454 335 E N 0.713 120.900 120.200 -0.022 0.000 2.318 335 E HA 0.037 4.391 4.350 0.007 0.000 0.193 335 E C 2.138 178.793 176.600 0.092 0.000 0.998 335 E CA 0.076 56.511 56.400 0.058 0.000 0.859 335 E CB -0.209 29.504 29.700 0.021 0.000 0.812 335 E HN 0.537 nan 8.360 nan 0.000 0.492 336 N N 0.806 119.512 118.700 0.010 0.000 2.080 336 N HA -0.136 4.608 4.740 0.007 0.000 0.189 336 N C 1.834 177.368 175.510 0.040 0.000 1.036 336 N CA 0.890 53.953 53.050 0.022 0.000 0.846 336 N CB 0.145 38.618 38.487 -0.023 0.000 1.015 336 N HN 0.013 nan 8.380 nan 0.000 0.423 337 I N 1.788 122.318 120.570 -0.067 0.000 2.179 337 I HA -0.225 3.949 4.170 0.007 0.000 0.242 337 I C 2.626 178.710 176.117 -0.056 0.000 1.088 337 I CA 0.995 62.199 61.300 -0.159 0.000 1.357 337 I CB -1.553 36.192 38.000 -0.425 0.000 1.051 337 I HN 0.284 nan 8.210 nan 0.000 0.409 338 R N 0.281 120.769 120.500 -0.020 0.000 2.153 338 R HA -0.238 4.106 4.340 0.007 0.000 0.252 338 R C 2.225 178.558 176.300 0.055 0.000 1.158 338 R CA 1.969 58.098 56.100 0.050 0.000 0.975 338 R CB -0.303 30.049 30.300 0.087 0.000 0.871 338 R HN 0.209 nan 8.270 nan 0.000 0.450 339 F N -1.214 118.747 119.950 0.020 0.000 2.446 339 F HA 0.052 4.583 4.527 0.007 0.000 0.292 339 F C 2.089 177.912 175.800 0.039 0.000 1.096 339 F CA 0.399 58.421 58.000 0.036 0.000 1.438 339 F CB 0.109 39.125 39.000 0.027 0.000 1.107 339 F HN -0.189 nan 8.300 nan 0.000 0.546 340 V N -0.372 119.653 119.914 0.185 0.000 2.295 340 V HA -0.311 3.813 4.120 0.007 0.000 0.246 340 V C 2.151 178.261 176.094 0.026 0.000 1.049 340 V CA 1.858 64.206 62.300 0.081 0.000 1.024 340 V CB -0.684 31.158 31.823 0.031 0.000 0.648 340 V HN 0.313 nan 8.190 nan 0.000 0.447 341 F N 1.326 121.239 119.950 -0.061 0.000 2.234 341 F HA -0.045 4.486 4.527 0.007 0.000 0.299 341 F C 2.248 178.008 175.800 -0.068 0.000 1.087 341 F CA 0.946 58.922 58.000 -0.040 0.000 1.340 341 F CB -0.563 38.380 39.000 -0.096 0.000 1.031 341 F HN 0.075 nan 8.300 nan 0.000 0.500 342 A N 0.609 123.358 122.820 -0.118 0.000 1.917 342 A HA -0.185 4.139 4.320 0.007 0.000 0.219 342 A C 2.488 179.961 177.584 -0.184 0.000 1.182 342 A CA 2.175 54.106 52.037 -0.177 0.000 0.633 342 A CB -1.622 17.295 19.000 -0.138 0.000 0.819 342 A HN 0.498 nan 8.150 nan 0.000 0.448 343 A N -0.654 122.103 122.820 -0.106 0.000 1.865 343 A HA -0.076 4.248 4.320 0.007 0.000 0.217 343 A C 2.268 179.797 177.584 -0.092 0.000 1.191 343 A CA 2.040 54.063 52.037 -0.025 0.000 0.623 343 A CB -1.207 17.871 19.000 0.129 0.000 0.826 343 A HN 0.471 nan 8.150 nan 0.000 0.444 344 V N 0.436 120.217 119.914 -0.222 0.000 2.252 344 V HA -0.356 3.768 4.120 0.007 0.000 0.249 344 V C 2.564 178.458 176.094 -0.333 0.000 1.056 344 V CA 2.648 64.802 62.300 -0.245 0.000 1.022 344 V CB -0.756 30.926 31.823 -0.236 0.000 0.641 344 V HN 0.743 nan 8.190 nan 0.000 0.445 345 K N -0.076 119.959 120.400 -0.610 0.000 2.032 345 K HA -0.316 4.008 4.320 0.007 0.000 0.218 345 K C 1.832 178.354 176.600 -0.131 0.000 1.054 345 K CA 2.582 58.611 56.287 -0.430 0.000 0.941 345 K CB -0.412 31.792 32.500 -0.492 0.000 0.720 345 K HN 0.535 nan 8.250 nan 0.000 0.449 346 D N -0.091 120.236 120.400 -0.121 0.000 2.087 346 D HA -0.145 4.499 4.640 0.007 0.000 0.192 346 D C 1.842 178.100 176.300 -0.070 0.000 0.993 346 D CA 2.167 56.133 54.000 -0.057 0.000 0.828 346 D CB -0.922 39.856 40.800 -0.037 0.000 0.968 346 D HN 0.508 nan 8.370 nan 0.000 0.448 347 T N -1.289 113.203 114.554 -0.102 0.000 3.155 347 T HA 0.034 4.388 4.350 0.007 0.000 0.264 347 T C 1.964 176.526 174.700 -0.230 0.000 1.160 347 T CA 0.349 62.340 62.100 -0.183 0.000 1.075 347 T CB -0.208 68.509 68.868 -0.251 0.000 0.921 347 T HN 0.167 nan 8.240 nan 0.000 0.533 348 I N -0.307 120.185 120.570 -0.129 0.000 2.947 348 I HA 0.137 4.311 4.170 0.007 0.000 0.263 348 I C 2.228 178.322 176.117 -0.038 0.000 1.130 348 I CA 0.287 61.543 61.300 -0.074 0.000 1.448 348 I CB -0.004 38.006 38.000 0.016 0.000 1.222 348 I HN 0.154 nan 8.210 nan 0.000 0.453 349 L N 0.304 121.521 121.223 -0.010 0.000 1.994 349 L HA -0.218 4.126 4.340 0.007 0.000 0.208 349 L C 2.488 179.344 176.870 -0.022 0.000 1.071 349 L CA 1.582 56.416 54.840 -0.010 0.000 0.745 349 L CB -0.838 41.231 42.059 0.017 0.000 0.892 349 L HN 0.280 nan 8.230 nan 0.000 0.431 350 Q N -0.402 119.382 119.800 -0.026 0.000 2.297 350 Q HA -0.212 4.132 4.340 0.007 0.000 0.208 350 Q C 1.980 177.965 176.000 -0.026 0.000 0.981 350 Q CA 1.234 57.024 55.803 -0.022 0.000 0.876 350 Q CB -0.036 28.691 28.738 -0.019 0.000 0.921 350 Q HN 0.335 nan 8.270 nan 0.000 0.446 351 L N -0.470 120.724 121.223 -0.048 0.000 2.556 351 L HA 0.152 4.496 4.340 0.007 0.000 0.226 351 L C 0.929 177.783 176.870 -0.026 0.000 1.089 351 L CA 0.835 55.648 54.840 -0.046 0.000 0.864 351 L CB 0.521 42.511 42.059 -0.114 0.000 1.067 351 L HN 0.046 nan 8.230 nan 0.000 0.477 352 N N -0.882 117.801 118.700 -0.028 0.000 2.238 352 N HA 0.128 4.872 4.740 0.007 0.000 0.235 352 N C 1.046 176.545 175.510 -0.020 0.000 1.209 352 N CA 0.130 53.168 53.050 -0.019 0.000 0.879 352 N CB 0.736 39.210 38.487 -0.023 0.000 1.136 352 N HN 0.303 nan 8.380 nan 0.000 0.517 353 L N 0.118 121.331 121.223 -0.018 0.000 2.567 353 L HA 0.197 4.541 4.340 0.007 0.000 0.225 353 L C 1.084 177.948 176.870 -0.010 0.000 1.119 353 L CA 0.406 55.236 54.840 -0.017 0.000 0.871 353 L CB 0.224 42.274 42.059 -0.015 0.000 1.036 353 L HN -0.016 nan 8.230 nan 0.000 0.459 354 K N 0.000 120.397 120.400 -0.005 0.000 2.780 354 K HA 0.000 4.324 4.320 0.007 0.000 0.191 354 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 354 K CB 0.000 32.503 32.500 0.005 0.000 1.064 354 K HN 0.000 nan 8.250 nan 0.000 0.543