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 3kl5_1_C DATA FIRST_RESID 3 DATA SEQUENCE SDVTVNVSAE KQVIRGFGGM NHPAWAGDLT AAQRETAFGN GQNQLGFSIL DATA SEQUENCE RIHVDENRNN WYKEVETAKS AVKHGAIVFA SPWNPPSDMV ETFNRNGDTS DATA SEQUENCE AKRLKYNKYA AYAQHLNDFV TFMKNNGVNL YAISVQNEPD YAHEWTWWTP DATA SEQUENCE QEILRFMREN AGSINARVIA PESFQYLKNL SDPILNDPQA LANMDILGTH DATA SEQUENCE LYGTQVSQFP YPLFKQKGAG KDLWMTEVYY PNSDTNSADR WPEALDVSQH DATA SEQUENCE IHNAMVEGDF QAYVWWYIRR SYGPMKEDGT ISKRGYNMAH FSKFVRPGYV DATA SEQUENCE RIDATKNPNA NVYVSAYKGD NKVVIVAINK SNTGVNQNFV LQNGSASNVS DATA SEQUENCE RWITSSSSNL QPGTNLTVSG NHFWAHLPAQ SVTTFVVNR 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.424 174.600 -0.294 0.000 1.055 3 S CA 0.000 58.112 58.200 -0.146 0.000 1.107 3 S CB 0.000 63.175 63.200 -0.042 0.000 0.593 4 D N 1.986 122.225 120.400 -0.270 0.000 2.277 4 D HA 0.477 5.116 4.640 -0.001 0.000 0.249 4 D C -0.674 175.423 176.300 -0.339 0.000 1.134 4 D CA 0.152 53.937 54.000 -0.359 0.000 0.863 4 D CB 1.750 42.384 40.800 -0.277 0.000 1.143 4 D HN 0.129 nan 8.370 nan 0.000 0.458 5 V N 3.184 122.818 119.914 -0.466 0.000 2.350 5 V HA 0.263 4.383 4.120 -0.001 0.000 0.276 5 V C 0.294 176.251 176.094 -0.228 0.000 1.028 5 V CA -0.410 61.680 62.300 -0.350 0.000 0.860 5 V CB 1.487 33.007 31.823 -0.505 0.000 0.990 5 V HN 0.519 nan 8.190 nan 0.000 0.453 6 T N 5.035 119.514 114.554 -0.125 0.000 2.767 6 T HA 0.482 4.831 4.350 -0.001 0.000 0.288 6 T C -0.204 174.489 174.700 -0.013 0.000 0.963 6 T CA -0.311 61.747 62.100 -0.069 0.000 1.019 6 T CB 1.390 70.223 68.868 -0.059 0.000 0.923 6 T HN 0.321 nan 8.240 nan 0.000 0.468 7 V N 4.583 124.506 119.914 0.015 0.000 2.326 7 V HA 0.339 4.458 4.120 -0.001 0.000 0.281 7 V C 0.045 176.159 176.094 0.033 0.000 1.015 7 V CA -1.015 61.311 62.300 0.043 0.000 0.823 7 V CB 1.095 32.970 31.823 0.087 0.000 1.009 7 V HN 0.759 nan 8.190 nan 0.000 0.436 8 N N 4.372 123.085 118.700 0.021 0.000 2.437 8 N HA 0.177 4.916 4.740 -0.001 0.000 0.243 8 N C 0.740 176.264 175.510 0.024 0.000 1.041 8 N CA -0.159 52.902 53.050 0.019 0.000 0.940 8 N CB 1.843 40.337 38.487 0.011 0.000 1.133 8 N HN 0.333 nan 8.380 nan 0.000 0.506 9 V N 2.391 122.323 119.914 0.030 0.000 3.078 9 V HA -0.110 4.009 4.120 -0.001 0.000 0.265 9 V C 1.644 177.754 176.094 0.026 0.000 1.122 9 V CA 1.403 63.723 62.300 0.033 0.000 1.141 9 V CB -0.383 31.461 31.823 0.036 0.000 0.735 9 V HN 0.586 nan 8.190 nan 0.000 0.498 10 S N -0.291 115.422 115.700 0.021 0.000 2.492 10 S HA 0.296 4.765 4.470 -0.001 0.000 0.218 10 S C 1.339 175.949 174.600 0.017 0.000 1.016 10 S CA 0.431 58.642 58.200 0.018 0.000 0.916 10 S CB 0.167 63.376 63.200 0.015 0.000 0.791 10 S HN 0.522 nan 8.310 nan 0.000 0.513 11 A N 2.624 125.454 122.820 0.016 0.000 2.797 11 A HA 0.271 4.590 4.320 -0.001 0.000 0.296 11 A C 0.031 177.626 177.584 0.019 0.000 1.580 11 A CA -0.173 51.872 52.037 0.014 0.000 1.277 11 A CB -0.340 18.667 19.000 0.010 0.000 1.101 11 A HN 0.375 nan 8.150 nan 0.000 0.562 12 E N 1.814 122.028 120.200 0.024 0.000 2.331 12 E HA 0.256 4.605 4.350 -0.001 0.000 0.272 12 E C 0.216 176.839 176.600 0.037 0.000 1.036 12 E CA -0.347 56.074 56.400 0.035 0.000 0.864 12 E CB 1.084 30.807 29.700 0.037 0.000 1.035 12 E HN 0.511 nan 8.360 nan 0.000 0.408 13 K N 1.339 121.769 120.400 0.050 0.000 3.430 13 K HA 0.138 4.457 4.320 -0.001 0.000 0.275 13 K C 0.148 176.795 176.600 0.077 0.000 0.982 13 K CA -0.416 55.903 56.287 0.054 0.000 1.580 13 K CB -0.385 32.142 32.500 0.045 0.000 3.291 13 K HN 0.522 nan 8.250 nan 0.000 0.986 14 Q N 1.883 121.740 119.800 0.095 0.000 2.306 14 Q HA 0.252 4.591 4.340 -0.001 0.000 0.241 14 Q C -0.344 175.738 176.000 0.138 0.000 0.948 14 Q CA -0.288 55.582 55.803 0.111 0.000 0.886 14 Q CB 0.965 29.766 28.738 0.106 0.000 1.227 14 Q HN 0.118 nan 8.270 nan 0.000 0.457 15 V N 3.199 123.192 119.914 0.131 0.000 2.546 15 V HA 0.198 4.317 4.120 -0.001 0.000 0.284 15 V C 0.414 176.582 176.094 0.122 0.000 1.050 15 V CA -0.749 61.635 62.300 0.141 0.000 0.981 15 V CB 1.087 32.986 31.823 0.127 0.000 0.990 15 V HN 0.682 nan 8.190 nan 0.000 0.474 16 I N 5.887 126.532 120.570 0.125 0.000 2.342 16 I HA 0.386 4.556 4.170 -0.001 0.000 0.291 16 I C 1.209 177.299 176.117 -0.045 0.000 1.010 16 I CA -0.053 61.258 61.300 0.018 0.000 1.308 16 I CB 1.336 39.371 38.000 0.060 0.000 1.400 16 I HN 0.657 nan 8.210 nan 0.000 0.488 17 R N 3.800 124.181 120.500 -0.199 0.000 2.189 17 R HA 0.339 4.678 4.340 -0.001 0.000 0.203 17 R C 0.863 176.955 176.300 -0.346 0.000 1.012 17 R CA 0.376 56.331 56.100 -0.241 0.000 1.015 17 R CB 0.393 30.500 30.300 -0.321 0.000 0.938 17 R HN 0.912 nan 8.270 nan 0.000 0.472 18 G N -0.004 108.483 108.800 -0.522 0.000 2.325 18 G HA2 0.134 4.093 3.960 -0.001 0.000 0.285 18 G HA3 0.134 4.093 3.960 -0.001 0.000 0.285 18 G C -1.619 172.762 174.900 -0.866 0.000 1.303 18 G CA -1.020 43.792 45.100 -0.480 0.000 0.970 18 G HN 0.019 nan 8.290 nan 0.000 0.490 19 F N -0.225 119.591 119.950 -0.223 0.000 2.619 19 F HA 0.818 5.344 4.527 -0.001 0.000 0.308 19 F C 0.783 176.324 175.800 -0.432 0.000 1.097 19 F CA 0.501 58.343 58.000 -0.263 0.000 0.953 19 F CB 2.313 41.192 39.000 -0.202 0.000 1.287 19 F HN 1.388 nan 8.300 nan 0.000 0.446 20 G N 0.162 108.688 108.800 -0.456 0.000 2.435 20 G HA2 0.589 4.548 3.960 -0.001 0.000 0.228 20 G HA3 0.589 4.548 3.960 -0.001 0.000 0.228 20 G C -1.191 173.438 174.900 -0.453 0.000 1.198 20 G CA 0.029 44.606 45.100 -0.871 0.000 0.948 20 G HN 1.125 nan 8.290 nan 0.000 0.487 21 G N -1.387 107.407 108.800 -0.010 0.000 2.682 21 G HA2 0.656 4.615 3.960 -0.001 0.000 0.303 21 G HA3 0.656 4.615 3.960 -0.001 0.000 0.303 21 G C -1.217 173.811 174.900 0.215 0.000 1.341 21 G CA -0.142 45.095 45.100 0.229 0.000 0.784 21 G HN 0.984 nan 8.290 nan 0.000 0.497 22 M N 0.332 120.052 119.600 0.199 0.000 2.409 22 M HA 0.666 5.145 4.480 -0.001 0.000 0.329 22 M C -0.725 175.618 176.300 0.071 0.000 1.180 22 M CA -0.632 54.717 55.300 0.081 0.000 1.053 22 M CB 1.654 34.237 32.600 -0.029 0.000 1.586 22 M HN 0.531 nan 8.290 nan 0.000 0.461 23 N N 1.373 120.090 118.700 0.029 0.000 2.354 23 N HA 0.337 5.076 4.740 -0.001 0.000 0.287 23 N C -1.995 173.492 175.510 -0.038 0.000 1.016 23 N CA -0.366 52.693 53.050 0.015 0.000 0.871 23 N CB 0.809 39.324 38.487 0.046 0.000 1.299 23 N HN 0.642 nan 8.380 nan 0.000 0.482 24 H N 4.827 123.800 119.070 -0.161 0.000 2.917 24 H HA 0.335 4.890 4.556 -0.002 0.000 0.279 24 H C -2.230 172.963 175.328 -0.226 0.000 1.211 24 H CA -1.836 54.065 56.048 -0.246 0.000 1.534 24 H CB 1.634 31.170 29.762 -0.377 0.000 1.581 24 H HN 0.525 nan 8.280 nan 0.000 0.510 25 P HA -0.064 nan 4.420 nan 0.000 0.217 25 P C 1.352 178.684 177.300 0.052 0.000 1.150 25 P CA 1.482 64.579 63.100 -0.005 0.000 0.832 25 P CB 0.395 32.074 31.700 -0.036 0.000 0.787 26 A N -0.685 122.220 122.820 0.142 0.000 1.845 26 A HA -0.172 4.147 4.320 -0.001 0.000 0.215 26 A C 1.943 179.652 177.584 0.208 0.000 1.195 26 A CA 1.553 53.689 52.037 0.164 0.000 0.616 26 A CB -1.857 17.241 19.000 0.164 0.000 0.832 26 A HN 0.178 nan 8.150 nan 0.000 0.443 27 W N -1.618 119.561 121.300 -0.202 0.000 2.640 27 W HA 0.447 5.106 4.660 -0.002 0.000 0.268 27 W C 2.198 178.492 176.519 -0.375 0.000 1.263 27 W CA 0.419 57.536 57.345 -0.381 0.000 1.344 27 W CB -0.556 28.499 29.460 -0.674 0.000 1.093 27 W HN 0.453 nan 8.180 nan 0.000 0.603 28 A N -1.118 121.568 122.820 -0.223 0.000 2.340 28 A HA 0.564 4.883 4.320 -0.001 0.000 0.213 28 A C 1.025 178.465 177.584 -0.239 0.000 1.299 28 A CA 0.645 52.412 52.037 -0.450 0.000 0.994 28 A CB -0.241 18.139 19.000 -1.033 0.000 1.132 28 A HN 0.362 nan 8.150 nan 0.000 0.519 29 G N 0.391 109.114 108.800 -0.129 0.000 3.172 29 G HA2 0.053 4.012 3.960 -0.001 0.000 0.686 29 G HA3 0.053 4.012 3.960 -0.001 0.000 0.686 29 G C -0.790 174.062 174.900 -0.080 0.000 1.009 29 G CA -0.117 44.936 45.100 -0.078 0.000 0.787 29 G HN 0.443 nan 8.290 nan 0.000 0.559 30 D N 0.436 120.809 120.400 -0.044 0.000 2.419 30 D HA 0.302 4.941 4.640 -0.001 0.000 0.236 30 D C 1.557 177.838 176.300 -0.032 0.000 1.165 30 D CA -0.037 53.944 54.000 -0.032 0.000 0.882 30 D CB 0.432 41.224 40.800 -0.013 0.000 1.201 30 D HN 0.534 nan 8.370 nan 0.000 0.443 31 L N 1.526 122.738 121.223 -0.018 0.000 2.461 31 L HA 0.153 4.492 4.340 -0.001 0.000 0.272 31 L C 1.284 178.149 176.870 -0.009 0.000 1.197 31 L CA -0.326 54.501 54.840 -0.021 0.000 0.836 31 L CB 0.324 42.380 42.059 -0.005 0.000 1.105 31 L HN 0.505 nan 8.230 nan 0.000 0.477 32 T N -0.820 113.721 114.554 -0.021 0.000 2.849 32 T HA 0.364 4.713 4.350 -0.001 0.000 0.284 32 T C 1.187 175.887 174.700 -0.001 0.000 1.004 32 T CA -0.223 61.871 62.100 -0.010 0.000 1.021 32 T CB 1.521 70.377 68.868 -0.020 0.000 1.013 32 T HN 0.651 nan 8.240 nan 0.000 0.527 33 A N 1.527 124.354 122.820 0.010 0.000 1.917 33 A HA 0.040 4.359 4.320 -0.001 0.000 0.219 33 A C 2.666 180.257 177.584 0.011 0.000 1.182 33 A CA 2.291 54.342 52.037 0.023 0.000 0.633 33 A CB -1.617 17.397 19.000 0.023 0.000 0.819 33 A HN 1.325 nan 8.150 nan 0.000 0.448 34 A N -1.044 121.769 122.820 -0.011 0.000 1.930 34 A HA -0.184 4.135 4.320 -0.001 0.000 0.217 34 A C 2.099 179.644 177.584 -0.066 0.000 1.175 34 A CA 1.613 53.632 52.037 -0.031 0.000 0.627 34 A CB -0.524 18.455 19.000 -0.035 0.000 0.815 34 A HN 0.668 nan 8.150 nan 0.000 0.443 35 Q N -0.612 119.144 119.800 -0.074 0.000 2.167 35 Q HA -0.131 4.208 4.340 -0.001 0.000 0.202 35 Q C 2.249 178.154 176.000 -0.158 0.000 0.970 35 Q CA 1.333 57.061 55.803 -0.124 0.000 0.855 35 Q CB -0.152 28.522 28.738 -0.107 0.000 0.911 35 Q HN 0.631 nan 8.270 nan 0.000 0.438 36 R N 0.395 120.859 120.500 -0.060 0.000 2.120 36 R HA -0.109 4.231 4.340 -0.001 0.000 0.234 36 R C 1.977 178.243 176.300 -0.057 0.000 1.123 36 R CA 0.867 56.982 56.100 0.026 0.000 0.975 36 R CB -0.056 30.343 30.300 0.165 0.000 0.866 36 R HN 0.238 nan 8.270 nan 0.000 0.446 37 E N 0.227 120.380 120.200 -0.078 0.000 2.047 37 E HA -0.107 4.242 4.350 -0.001 0.000 0.191 37 E C 2.021 178.463 176.600 -0.264 0.000 0.987 37 E CA 1.511 57.826 56.400 -0.142 0.000 0.799 37 E CB -0.250 29.424 29.700 -0.043 0.000 0.752 37 E HN 0.282 nan 8.360 nan 0.000 0.449 38 T N 1.277 115.672 114.554 -0.265 0.000 2.821 38 T HA -0.073 4.276 4.350 -0.001 0.000 0.267 38 T C 1.923 176.314 174.700 -0.516 0.000 1.046 38 T CA 1.334 63.234 62.100 -0.333 0.000 1.139 38 T CB -0.111 68.584 68.868 -0.288 0.000 0.871 38 T HN 0.244 nan 8.240 nan 0.000 0.454 39 A N 0.717 123.143 122.820 -0.656 0.000 1.872 39 A HA 0.151 4.470 4.320 -0.001 0.000 0.214 39 A C 1.694 178.649 177.584 -1.049 0.000 1.187 39 A CA 1.094 52.494 52.037 -1.061 0.000 0.614 39 A CB -0.525 17.671 19.000 -1.341 0.000 0.826 39 A HN 0.496 nan 8.150 nan 0.000 0.442 40 F N -0.164 119.587 119.950 -0.332 0.000 2.694 40 F HA 0.304 4.830 4.527 -0.001 0.000 0.292 40 F C 1.685 177.232 175.800 -0.421 0.000 1.121 40 F CA -0.517 57.298 58.000 -0.308 0.000 1.352 40 F CB -0.702 38.151 39.000 -0.245 0.000 1.107 40 F HN 0.175 nan 8.300 nan 0.000 0.597 41 G N 0.493 109.022 108.800 -0.451 0.000 2.491 41 G HA2 -0.010 3.949 3.960 -0.001 0.000 0.238 41 G HA3 -0.010 3.949 3.960 -0.001 0.000 0.238 41 G C 0.188 174.990 174.900 -0.163 0.000 1.277 41 G CA -0.124 44.827 45.100 -0.249 0.000 0.851 41 G HN 0.159 nan 8.290 nan 0.000 0.573 42 N N 0.617 119.258 118.700 -0.098 0.000 2.458 42 N HA 0.215 4.954 4.740 -0.001 0.000 0.274 42 N C 0.855 176.265 175.510 -0.166 0.000 1.242 42 N CA 0.032 52.989 53.050 -0.154 0.000 0.904 42 N CB 0.163 38.559 38.487 -0.153 0.000 1.206 42 N HN 0.586 nan 8.380 nan 0.000 0.510 43 G N -0.684 108.035 108.800 -0.135 0.000 2.557 43 G HA2 0.137 4.096 3.960 -0.001 0.000 0.292 43 G HA3 0.137 4.096 3.960 -0.001 0.000 0.292 43 G C -0.398 174.423 174.900 -0.132 0.000 1.237 43 G CA -0.447 44.584 45.100 -0.114 0.000 0.978 43 G HN 0.337 nan 8.290 nan 0.000 0.498 44 Q N -0.018 119.727 119.800 -0.091 0.000 2.315 44 Q HA -0.051 4.288 4.340 -0.001 0.000 0.289 44 Q C 0.110 176.074 176.000 -0.060 0.000 1.044 44 Q CA 0.349 56.114 55.803 -0.063 0.000 0.920 44 Q CB 0.127 28.854 28.738 -0.019 0.000 1.214 44 Q HN 0.621 nan 8.270 nan 0.000 0.392 45 N N 1.823 120.502 118.700 -0.034 0.000 2.782 45 N HA -0.191 4.549 4.740 -0.001 0.000 0.251 45 N C -1.248 174.175 175.510 -0.145 0.000 1.101 45 N CA 1.213 54.241 53.050 -0.036 0.000 0.764 45 N CB -0.676 37.801 38.487 -0.017 0.000 1.122 45 N HN 0.628 nan 8.380 nan 0.000 0.561 46 Q N -0.644 119.040 119.800 -0.193 0.000 2.458 46 Q HA 0.512 4.851 4.340 -0.001 0.000 0.282 46 Q C 1.113 176.905 176.000 -0.348 0.000 1.106 46 Q CA -0.827 54.807 55.803 -0.281 0.000 0.814 46 Q CB 1.356 29.949 28.738 -0.242 0.000 1.425 46 Q HN 0.032 nan 8.270 nan 0.000 0.437 47 L N 0.332 121.274 121.223 -0.469 0.000 2.307 47 L HA 0.148 4.487 4.340 -0.001 0.000 0.211 47 L C 1.025 177.714 176.870 -0.301 0.000 1.099 47 L CA 0.707 55.222 54.840 -0.543 0.000 0.816 47 L CB -0.032 41.362 42.059 -1.109 0.000 0.952 47 L HN 1.085 nan 8.230 nan 0.000 0.455 48 G N 0.372 109.028 108.800 -0.241 0.000 2.305 48 G HA2 -0.297 3.662 3.960 -0.001 0.000 0.287 48 G HA3 -0.297 3.662 3.960 -0.001 0.000 0.287 48 G C 0.050 175.047 174.900 0.163 0.000 1.036 48 G CA -0.308 44.749 45.100 -0.071 0.000 0.887 48 G HN 0.047 nan 8.290 nan 0.000 0.505 49 F N 0.996 120.917 119.950 -0.048 0.000 2.538 49 F HA 0.355 4.882 4.527 0.000 0.000 0.371 49 F C 1.703 177.626 175.800 0.205 0.000 1.087 49 F CA -0.501 57.544 58.000 0.076 0.000 1.250 49 F CB 1.316 40.323 39.000 0.012 0.000 1.110 49 F HN 0.250 nan 8.300 nan 0.000 0.570 50 S N 2.275 118.148 115.700 0.288 0.000 2.559 50 S HA 0.432 4.901 4.470 -0.001 0.000 0.226 50 S C 0.149 174.787 174.600 0.063 0.000 1.000 50 S CA -0.178 58.113 58.200 0.152 0.000 0.948 50 S CB -0.030 63.213 63.200 0.072 0.000 0.870 50 S HN 0.386 nan 8.310 nan 0.000 0.497 51 I N 1.635 122.263 120.570 0.096 0.000 2.647 51 I HA 0.530 4.699 4.170 -0.001 0.000 0.295 51 I C -1.608 174.624 176.117 0.192 0.000 1.078 51 I CA -1.112 60.221 61.300 0.055 0.000 1.048 51 I CB 2.345 40.292 38.000 -0.088 0.000 1.239 51 I HN 0.083 nan 8.210 nan 0.000 0.421 52 L N 6.219 127.536 121.223 0.156 0.000 2.381 52 L HA 0.557 4.896 4.340 -0.001 0.000 0.274 52 L C -0.612 176.237 176.870 -0.036 0.000 0.988 52 L CA -0.256 54.668 54.840 0.140 0.000 0.824 52 L CB 1.664 43.743 42.059 0.034 0.000 1.263 52 L HN 0.587 nan 8.230 nan 0.000 0.410 53 R N 5.523 125.935 120.500 -0.146 0.000 2.368 53 R HA 0.798 5.137 4.340 -0.001 0.000 0.302 53 R C -0.781 175.372 176.300 -0.245 0.000 1.002 53 R CA -0.505 55.272 56.100 -0.539 0.000 0.929 53 R CB 0.900 30.900 30.300 -0.499 0.000 1.073 53 R HN 0.837 nan 8.270 nan 0.000 0.464 54 I N -0.479 119.930 120.570 -0.268 0.000 3.145 54 I HA 0.526 4.695 4.170 -0.001 0.000 0.313 54 I C -0.968 175.080 176.117 -0.116 0.000 1.122 54 I CA -1.379 59.833 61.300 -0.147 0.000 0.987 54 I CB 2.118 40.054 38.000 -0.108 0.000 1.236 54 I HN 0.783 nan 8.210 nan 0.000 0.453 55 H N 0.560 119.449 119.070 -0.302 0.000 2.499 55 H HA 0.716 5.271 4.556 -0.002 0.000 0.340 55 H C -1.335 173.746 175.328 -0.410 0.000 1.148 55 H CA -1.087 54.809 56.048 -0.254 0.000 1.215 55 H CB 1.723 31.167 29.762 -0.530 0.000 1.529 55 H HN 0.420 nan 8.280 nan 0.000 0.510 56 V N 3.552 123.140 119.914 -0.543 0.000 2.339 56 V HA 0.014 4.133 4.120 -0.001 0.000 0.261 56 V C 0.447 176.398 176.094 -0.239 0.000 1.058 56 V CA -0.465 61.279 62.300 -0.926 0.000 0.897 56 V CB 0.190 31.479 31.823 -0.890 0.000 1.052 56 V HN 0.868 nan 8.190 nan 0.000 0.480 57 D N 4.144 124.423 120.400 -0.202 0.000 2.443 57 D HA -0.022 4.617 4.640 -0.001 0.000 0.239 57 D C 1.455 178.019 176.300 0.440 0.000 1.136 57 D CA -0.022 54.120 54.000 0.237 0.000 0.879 57 D CB 1.215 42.159 40.800 0.241 0.000 1.195 57 D HN 0.774 nan 8.370 nan 0.000 0.443 58 E N 2.171 122.574 120.200 0.339 0.000 2.338 58 E HA -0.201 4.148 4.350 -0.001 0.000 0.197 58 E C 0.082 176.763 176.600 0.134 0.000 1.007 58 E CA 0.327 56.885 56.400 0.264 0.000 0.849 58 E CB 0.040 29.862 29.700 0.204 0.000 0.774 58 E HN 0.157 nan 8.360 nan 0.000 0.506 59 N N 0.902 119.654 118.700 0.086 0.000 2.479 59 N HA 0.095 4.834 4.740 -0.001 0.000 0.261 59 N C 0.465 175.757 175.510 -0.363 0.000 0.979 59 N CA -0.662 52.337 53.050 -0.084 0.000 0.930 59 N CB 1.037 39.512 38.487 -0.020 0.000 1.172 59 N HN 0.005 nan 8.380 nan 0.000 0.499 60 R N 2.255 122.303 120.500 -0.753 0.000 2.154 60 R HA -0.130 4.209 4.340 -0.001 0.000 0.248 60 R C 0.555 176.340 176.300 -0.859 0.000 1.155 60 R CA 1.165 56.286 56.100 -1.631 0.000 0.979 60 R CB -0.365 29.111 30.300 -1.373 0.000 0.869 60 R HN 0.473 nan 8.270 nan 0.000 0.452 61 N N 0.716 119.188 118.700 -0.379 0.000 2.520 61 N HA -0.080 4.659 4.740 -0.001 0.000 0.185 61 N C 0.697 176.259 175.510 0.087 0.000 1.068 61 N CA 0.790 53.782 53.050 -0.097 0.000 0.911 61 N CB -0.148 38.319 38.487 -0.034 0.000 0.961 61 N HN 0.347 nan 8.380 nan 0.000 0.446 62 N N -0.425 118.254 118.700 -0.035 0.000 2.392 62 N HA -0.012 4.727 4.740 -0.001 0.000 0.177 62 N C 1.289 176.788 175.510 -0.019 0.000 1.066 62 N CA 0.003 53.048 53.050 -0.008 0.000 0.895 62 N CB -0.100 38.403 38.487 0.027 0.000 0.988 62 N HN 0.235 nan 8.380 nan 0.000 0.457 63 W N 2.060 123.256 121.300 -0.172 0.000 2.304 63 W HA -0.233 4.426 4.660 -0.002 0.000 0.315 63 W C 2.113 178.569 176.519 -0.104 0.000 1.233 63 W CA 0.922 58.123 57.345 -0.240 0.000 1.261 63 W CB -1.670 27.372 29.460 -0.696 0.000 1.150 63 W HN 0.302 nan 8.180 nan 0.000 0.494 64 Y N 0.735 121.179 120.300 0.241 0.000 2.348 64 Y HA -0.200 4.349 4.550 -0.002 0.000 0.285 64 Y C 1.865 177.886 175.900 0.202 0.000 1.173 64 Y CA 1.792 60.098 58.100 0.343 0.000 1.263 64 Y CB -1.248 37.376 38.460 0.274 0.000 0.974 64 Y HN -0.060 nan 8.280 nan 0.000 0.547 65 K N 0.276 120.307 120.400 -0.617 0.000 2.365 65 K HA -0.085 4.234 4.320 -0.001 0.000 0.199 65 K C 1.382 177.894 176.600 -0.145 0.000 1.045 65 K CA 1.033 57.028 56.287 -0.487 0.000 0.962 65 K CB 0.001 32.196 32.500 -0.508 0.000 0.759 65 K HN 0.472 nan 8.250 nan 0.000 0.469 66 E N 0.467 120.628 120.200 -0.065 0.000 2.442 66 E HA -0.039 4.310 4.350 -0.001 0.000 0.195 66 E C 1.969 178.573 176.600 0.007 0.000 1.030 66 E CA 0.342 56.723 56.400 -0.031 0.000 0.869 66 E CB 0.130 29.817 29.700 -0.023 0.000 0.857 66 E HN 0.033 nan 8.360 nan 0.000 0.505 67 V N 1.582 121.526 119.914 0.049 0.000 2.270 67 V HA -0.232 3.887 4.120 -0.001 0.000 0.245 67 V C 2.291 178.394 176.094 0.016 0.000 1.043 67 V CA 1.732 64.055 62.300 0.038 0.000 1.014 67 V CB -0.412 31.457 31.823 0.077 0.000 0.645 67 V HN 0.215 nan 8.190 nan 0.000 0.447 68 E N -0.119 120.101 120.200 0.035 0.000 2.058 68 E HA -0.226 4.124 4.350 -0.001 0.000 0.194 68 E C 2.322 178.938 176.600 0.027 0.000 0.997 68 E CA 1.980 58.399 56.400 0.031 0.000 0.801 68 E CB -0.215 29.512 29.700 0.045 0.000 0.746 68 E HN 0.564 nan 8.360 nan 0.000 0.450 69 T N 0.272 114.844 114.554 0.030 0.000 2.857 69 T HA -0.049 4.301 4.350 -0.001 0.000 0.266 69 T C 1.830 176.525 174.700 -0.008 0.000 1.048 69 T CA 0.969 63.100 62.100 0.052 0.000 1.139 69 T CB -0.066 68.846 68.868 0.073 0.000 0.874 69 T HN 0.226 nan 8.240 nan 0.000 0.455 70 A N 1.605 124.404 122.820 -0.035 0.000 1.898 70 A HA -0.060 4.259 4.320 -0.001 0.000 0.216 70 A C 2.245 179.770 177.584 -0.098 0.000 1.181 70 A CA 1.429 53.416 52.037 -0.083 0.000 0.620 70 A CB -0.396 18.568 19.000 -0.061 0.000 0.819 70 A HN 0.385 nan 8.150 nan 0.000 0.442 71 K N -0.472 119.891 120.400 -0.061 0.000 2.063 71 K HA -0.137 4.182 4.320 -0.001 0.000 0.208 71 K C 2.461 179.030 176.600 -0.052 0.000 1.048 71 K CA 1.444 57.698 56.287 -0.056 0.000 0.928 71 K CB -0.204 32.274 32.500 -0.036 0.000 0.713 71 K HN 0.458 nan 8.250 nan 0.000 0.442 72 S N 0.213 115.900 115.700 -0.022 0.000 2.368 72 S HA -0.150 4.319 4.470 -0.001 0.000 0.225 72 S C 1.968 176.574 174.600 0.010 0.000 1.030 72 S CA 1.285 59.516 58.200 0.051 0.000 0.999 72 S CB -0.170 63.114 63.200 0.139 0.000 0.844 72 S HN 0.402 nan 8.310 nan 0.000 0.459 73 A N 0.726 123.367 122.820 -0.298 0.000 1.902 73 A HA -0.007 4.312 4.320 -0.001 0.000 0.217 73 A C 2.325 179.750 177.584 -0.264 0.000 1.181 73 A CA 1.777 53.397 52.037 -0.694 0.000 0.623 73 A CB -1.028 17.346 19.000 -1.044 0.000 0.818 73 A HN 0.439 nan 8.150 nan 0.000 0.443 74 V N 0.402 120.218 119.914 -0.163 0.000 2.261 74 V HA -0.299 3.820 4.120 -0.001 0.000 0.246 74 V C 2.503 178.563 176.094 -0.057 0.000 1.047 74 V CA 2.369 64.620 62.300 -0.082 0.000 1.015 74 V CB -0.747 31.037 31.823 -0.065 0.000 0.642 74 V HN 0.711 nan 8.190 nan 0.000 0.446 75 K N -0.735 119.621 120.400 -0.075 0.000 2.163 75 K HA -0.274 4.045 4.320 -0.001 0.000 0.210 75 K C 1.870 178.362 176.600 -0.181 0.000 1.048 75 K CA 2.048 58.256 56.287 -0.131 0.000 0.928 75 K CB -0.216 32.185 32.500 -0.165 0.000 0.716 75 K HN 0.611 nan 8.250 nan 0.000 0.459 76 H N -1.910 117.141 119.070 -0.033 0.000 2.551 76 H HA 0.117 4.671 4.556 -0.002 0.000 0.271 76 H C 0.994 176.324 175.328 0.004 0.000 0.984 76 H CA 0.792 56.844 56.048 0.006 0.000 1.164 76 H CB 1.099 30.902 29.762 0.068 0.000 1.437 76 H HN 0.565 nan 8.280 nan 0.000 0.550 77 G N 0.854 109.695 108.800 0.068 0.000 2.141 77 G HA2 -0.234 3.725 3.960 -0.001 0.000 0.231 77 G HA3 -0.234 3.725 3.960 -0.001 0.000 0.231 77 G C 0.425 175.345 174.900 0.034 0.000 0.984 77 G CA 0.139 45.266 45.100 0.046 0.000 0.660 77 G HN 0.624 nan 8.290 nan 0.000 0.525 78 A N 0.235 123.059 122.820 0.006 0.000 2.340 78 A HA 0.766 5.085 4.320 -0.001 0.000 0.268 78 A C 0.778 178.335 177.584 -0.045 0.000 1.100 78 A CA -0.021 52.000 52.037 -0.026 0.000 0.803 78 A CB 0.280 19.220 19.000 -0.100 0.000 1.043 78 A HN 1.577 nan 8.150 nan 0.000 0.488 79 I N -0.148 120.397 120.570 -0.041 0.000 2.612 79 I HA 0.686 4.855 4.170 -0.001 0.000 0.295 79 I C -0.720 175.432 176.117 0.060 0.000 1.011 79 I CA -0.759 60.535 61.300 -0.010 0.000 1.326 79 I CB 1.353 39.235 38.000 -0.198 0.000 1.427 79 I HN 0.225 nan 8.210 nan 0.000 0.537 80 V N 5.655 125.656 119.914 0.145 0.000 2.540 80 V HA 0.545 4.665 4.120 -0.001 0.000 0.302 80 V C -0.347 175.943 176.094 0.327 0.000 1.035 80 V CA -0.449 61.944 62.300 0.155 0.000 0.873 80 V CB 1.168 33.017 31.823 0.043 0.000 0.992 80 V HN 0.775 nan 8.190 nan 0.000 0.428 81 F N 2.332 122.374 119.950 0.154 0.000 2.631 81 F HA 1.039 5.565 4.527 -0.001 0.000 0.328 81 F C -0.211 175.669 175.800 0.133 0.000 1.067 81 F CA -1.116 56.989 58.000 0.175 0.000 0.969 81 F CB 1.914 41.065 39.000 0.251 0.000 1.332 81 F HN 0.631 nan 8.300 nan 0.000 0.490 82 A N 1.043 123.922 122.820 0.098 0.000 2.475 82 A HA 0.766 5.086 4.320 -0.001 0.000 0.301 82 A C -1.379 176.195 177.584 -0.015 0.000 1.059 82 A CA -0.726 51.273 52.037 -0.064 0.000 0.710 82 A CB 1.545 20.533 19.000 -0.020 0.000 1.288 82 A HN 0.780 nan 8.150 nan 0.000 0.408 83 S N 2.527 118.202 115.700 -0.042 0.000 2.532 83 S HA 0.771 5.240 4.470 -0.001 0.000 0.299 83 S C -2.961 171.670 174.600 0.052 0.000 1.105 83 S CA -1.043 57.152 58.200 -0.007 0.000 1.018 83 S CB 2.086 65.283 63.200 -0.005 0.000 1.021 83 S HN 0.607 nan 8.310 nan 0.000 0.483 84 P HA 0.266 nan 4.420 nan 0.000 0.294 84 P C 0.130 177.496 177.300 0.110 0.000 1.294 84 P CA -0.609 62.575 63.100 0.139 0.000 0.827 84 P CB 0.997 32.800 31.700 0.173 0.000 0.992 85 W N 2.408 123.721 121.300 0.022 0.000 2.644 85 W HA 0.063 4.723 4.660 -0.001 0.000 0.279 85 W C -0.053 176.538 176.519 0.121 0.000 1.164 85 W CA 0.515 57.833 57.345 -0.046 0.000 1.457 85 W CB 0.198 29.647 29.460 -0.018 0.000 1.087 85 W HN 0.393 nan 8.180 nan 0.000 0.573 86 N N -0.861 118.088 118.700 0.415 0.000 2.240 86 N HA 0.293 5.032 4.740 -0.001 0.000 0.302 86 N C -2.736 172.944 175.510 0.284 0.000 1.106 86 N CA -1.378 51.859 53.050 0.311 0.000 0.778 86 N CB 1.978 40.642 38.487 0.295 0.000 1.431 86 N HN -0.364 nan 8.380 nan 0.000 0.479 87 P HA 0.187 nan 4.420 nan 0.000 0.271 87 P C -2.562 174.766 177.300 0.047 0.000 1.244 87 P CA -0.820 62.357 63.100 0.127 0.000 0.793 87 P CB -0.057 31.587 31.700 -0.094 0.000 0.984 88 P HA -0.021 nan 4.420 nan 0.000 0.268 88 P C 0.792 178.095 177.300 0.005 0.000 1.205 88 P CA 0.402 63.462 63.100 -0.066 0.000 0.771 88 P CB 0.067 31.681 31.700 -0.143 0.000 0.858 89 S N 2.204 117.921 115.700 0.028 0.000 2.392 89 S HA -0.269 4.200 4.470 -0.001 0.000 0.232 89 S C 1.341 175.962 174.600 0.035 0.000 1.041 89 S CA 1.773 59.998 58.200 0.042 0.000 1.026 89 S CB -1.147 62.082 63.200 0.048 0.000 0.845 89 S HN 0.646 nan 8.310 nan 0.000 0.465 90 D N 1.161 121.578 120.400 0.029 0.000 2.384 90 D HA -0.115 4.524 4.640 -0.001 0.000 0.222 90 D C 1.453 177.777 176.300 0.041 0.000 0.976 90 D CA 0.751 54.770 54.000 0.033 0.000 0.915 90 D CB -0.306 40.514 40.800 0.032 0.000 0.896 90 D HN 0.486 nan 8.370 nan 0.000 0.523 91 M N 0.384 120.008 119.600 0.041 0.000 2.333 91 M HA 0.134 4.613 4.480 -0.001 0.000 0.257 91 M C -0.059 176.254 176.300 0.021 0.000 1.078 91 M CA 0.008 55.338 55.300 0.051 0.000 1.005 91 M CB 1.686 34.330 32.600 0.074 0.000 1.444 91 M HN -0.202 nan 8.290 nan 0.000 0.496 92 V N 2.083 122.008 119.914 0.019 0.000 2.435 92 V HA 0.272 4.391 4.120 -0.001 0.000 0.290 92 V C -0.078 176.033 176.094 0.027 0.000 1.030 92 V CA -0.786 61.522 62.300 0.013 0.000 0.881 92 V CB 1.496 33.342 31.823 0.038 0.000 0.983 92 V HN 0.318 nan 8.190 nan 0.000 0.445 93 E N 2.142 122.357 120.200 0.024 0.000 2.263 93 E HA 0.653 5.002 4.350 -0.001 0.000 0.264 93 E C -0.463 176.205 176.600 0.113 0.000 0.923 93 E CA -0.786 55.640 56.400 0.043 0.000 0.802 93 E CB 2.009 31.713 29.700 0.006 0.000 1.228 93 E HN 0.631 nan 8.360 nan 0.000 0.417 94 T N -0.428 114.196 114.554 0.117 0.000 2.849 94 T HA 0.577 4.926 4.350 -0.001 0.000 0.284 94 T C -0.118 174.729 174.700 0.245 0.000 1.004 94 T CA -0.602 61.596 62.100 0.162 0.000 1.021 94 T CB 0.200 69.106 68.868 0.063 0.000 1.013 94 T HN 0.568 nan 8.240 nan 0.000 0.527 95 F N -0.918 119.006 119.950 -0.044 0.000 2.713 95 F HA 0.598 5.124 4.527 -0.001 0.000 0.311 95 F C -1.102 174.651 175.800 -0.079 0.000 1.141 95 F CA -1.543 56.415 58.000 -0.070 0.000 0.939 95 F CB 1.206 40.152 39.000 -0.090 0.000 1.325 95 F HN 0.591 nan 8.300 nan 0.000 0.453 96 N N 1.978 120.558 118.700 -0.201 0.000 2.439 96 N HA 0.215 4.955 4.740 -0.001 0.000 0.243 96 N C -1.123 174.128 175.510 -0.433 0.000 1.088 96 N CA -0.351 52.511 53.050 -0.314 0.000 0.940 96 N CB 0.627 39.031 38.487 -0.138 0.000 1.180 96 N HN 0.770 nan 8.380 nan 0.000 0.505 97 R N 3.586 123.645 120.500 -0.735 0.000 2.280 97 R HA 0.183 4.522 4.340 -0.001 0.000 0.326 97 R C -0.427 175.636 176.300 -0.395 0.000 1.080 97 R CA -0.361 55.367 56.100 -0.621 0.000 1.002 97 R CB -0.214 29.502 30.300 -0.973 0.000 1.136 97 R HN 0.634 nan 8.270 nan 0.000 0.509 98 N N 3.210 121.765 118.700 -0.242 0.000 2.716 98 N HA -0.230 4.509 4.740 -0.001 0.000 0.250 98 N C 0.628 176.032 175.510 -0.177 0.000 1.033 98 N CA 1.562 54.504 53.050 -0.180 0.000 0.727 98 N CB -1.070 37.312 38.487 -0.175 0.000 0.950 98 N HN 1.051 nan 8.380 nan 0.000 0.541 99 G N -1.012 107.681 108.800 -0.178 0.000 2.241 99 G HA2 -0.309 3.650 3.960 -0.001 0.000 0.244 99 G HA3 -0.309 3.650 3.960 -0.001 0.000 0.244 99 G C -0.330 174.462 174.900 -0.180 0.000 0.998 99 G CA 0.336 45.343 45.100 -0.154 0.000 0.621 99 G HN 0.651 nan 8.290 nan 0.000 0.519 100 D N 1.280 121.535 120.400 -0.241 0.000 2.316 100 D HA 0.522 5.161 4.640 -0.001 0.000 0.245 100 D C 1.714 177.841 176.300 -0.288 0.000 1.171 100 D CA 0.614 54.466 54.000 -0.246 0.000 0.856 100 D CB 1.030 41.667 40.800 -0.272 0.000 1.090 100 D HN 0.308 nan 8.370 nan 0.000 0.476 101 T N -0.621 113.810 114.554 -0.205 0.000 3.060 101 T HA -0.013 4.336 4.350 -0.001 0.000 0.249 101 T C 1.433 176.043 174.700 -0.150 0.000 1.079 101 T CA 0.349 62.336 62.100 -0.189 0.000 1.013 101 T CB -0.188 68.608 68.868 -0.120 0.000 0.975 101 T HN 0.249 nan 8.240 nan 0.000 0.518 102 S N 0.950 116.572 115.700 -0.129 0.000 2.631 102 S HA 0.530 5.000 4.470 -0.001 0.000 0.217 102 S C 0.983 175.557 174.600 -0.044 0.000 0.958 102 S CA -0.320 57.840 58.200 -0.067 0.000 0.920 102 S CB -0.521 62.652 63.200 -0.046 0.000 0.776 102 S HN 0.705 nan 8.310 nan 0.000 0.517 103 A N 1.951 124.678 122.820 -0.155 0.000 2.451 103 A HA 0.386 4.706 4.320 -0.001 0.000 0.266 103 A C 0.242 177.927 177.584 0.167 0.000 1.119 103 A CA -0.283 51.693 52.037 -0.102 0.000 0.786 103 A CB 0.136 18.736 19.000 -0.666 0.000 1.061 103 A HN 0.523 nan 8.150 nan 0.000 0.503 104 K N 1.848 122.467 120.400 0.365 0.000 2.130 104 K HA 0.532 4.852 4.320 -0.001 0.000 0.268 104 K C 0.169 177.016 176.600 0.412 0.000 0.983 104 K CA -0.468 56.026 56.287 0.346 0.000 0.893 104 K CB 1.524 34.155 32.500 0.217 0.000 1.066 104 K HN 0.923 nan 8.250 nan 0.000 0.450 105 R N 1.465 122.078 120.500 0.189 0.000 2.817 105 R HA 0.398 4.737 4.340 -0.001 0.000 0.268 105 R C -1.456 174.730 176.300 -0.190 0.000 1.027 105 R CA -1.023 55.017 56.100 -0.100 0.000 0.928 105 R CB 0.553 30.630 30.300 -0.372 0.000 1.228 105 R HN 0.381 nan 8.270 nan 0.000 0.469 106 L N 1.786 122.769 121.223 -0.400 0.000 2.367 106 L HA 0.281 4.621 4.340 -0.001 0.000 0.275 106 L C -0.323 176.529 176.870 -0.031 0.000 1.129 106 L CA 0.216 54.879 54.840 -0.295 0.000 0.839 106 L CB 0.629 42.322 42.059 -0.611 0.000 1.133 106 L HN 0.545 nan 8.230 nan 0.000 0.453 107 K N 4.588 125.014 120.400 0.043 0.000 2.484 107 K HA -0.055 4.264 4.320 -0.001 0.000 0.280 107 K C 0.313 177.062 176.600 0.248 0.000 1.013 107 K CA 0.050 56.392 56.287 0.091 0.000 1.029 107 K CB 0.293 32.828 32.500 0.057 0.000 0.902 107 K HN 0.506 nan 8.250 nan 0.000 0.481 108 Y N 1.739 121.985 120.300 -0.089 0.000 2.384 108 Y HA -0.193 4.356 4.550 -0.001 0.000 0.289 108 Y C 1.685 177.421 175.900 -0.273 0.000 1.152 108 Y CA 1.155 59.080 58.100 -0.292 0.000 1.258 108 Y CB -0.414 37.896 38.460 -0.249 0.000 0.979 108 Y HN 0.641 nan 8.280 nan 0.000 0.549 109 N N -1.072 117.671 118.700 0.071 0.000 2.251 109 N HA -0.014 4.725 4.740 -0.001 0.000 0.217 109 N C 0.549 176.133 175.510 0.123 0.000 1.124 109 N CA 0.185 53.267 53.050 0.054 0.000 0.843 109 N CB 0.201 38.715 38.487 0.045 0.000 1.024 109 N HN 0.120 nan 8.380 nan 0.000 0.501 110 K N -0.184 120.349 120.400 0.222 0.000 2.413 110 K HA 0.138 4.457 4.320 -0.001 0.000 0.204 110 K C 0.306 177.186 176.600 0.467 0.000 1.041 110 K CA -0.405 56.054 56.287 0.286 0.000 1.082 110 K CB 0.105 32.739 32.500 0.224 0.000 0.871 110 K HN 0.023 nan 8.250 nan 0.000 0.535 111 Y N 1.767 122.208 120.300 0.236 0.000 2.097 111 Y HA -0.207 4.342 4.550 -0.001 0.000 0.282 111 Y C 2.525 178.620 175.900 0.325 0.000 1.152 111 Y CA 1.088 59.417 58.100 0.383 0.000 1.136 111 Y CB -0.998 37.643 38.460 0.301 0.000 0.975 111 Y HN 0.084 nan 8.280 nan 0.000 0.498 112 A N 0.146 123.162 122.820 0.327 0.000 1.903 112 A HA -0.242 4.077 4.320 -0.001 0.000 0.219 112 A C 2.500 180.220 177.584 0.226 0.000 1.191 112 A CA 2.569 54.719 52.037 0.188 0.000 0.638 112 A CB -1.318 17.756 19.000 0.124 0.000 0.823 112 A HN 0.427 nan 8.150 nan 0.000 0.451 113 A N -2.263 120.718 122.820 0.267 0.000 2.015 113 A HA -0.015 4.305 4.320 -0.001 0.000 0.219 113 A C 2.092 179.885 177.584 0.347 0.000 1.163 113 A CA 1.614 53.806 52.037 0.258 0.000 0.646 113 A CB -0.590 18.546 19.000 0.226 0.000 0.806 113 A HN 0.776 nan 8.150 nan 0.000 0.448 114 Y N 0.246 120.730 120.300 0.307 0.000 2.314 114 Y HA 0.191 4.740 4.550 -0.001 0.000 0.294 114 Y C 2.521 178.668 175.900 0.411 0.000 1.119 114 Y CA 0.591 58.911 58.100 0.367 0.000 1.179 114 Y CB -0.580 38.097 38.460 0.362 0.000 1.025 114 Y HN 0.272 nan 8.280 nan 0.000 0.541 115 A N 0.247 123.258 122.820 0.318 0.000 1.917 115 A HA -0.295 4.024 4.320 -0.001 0.000 0.219 115 A C 2.140 179.769 177.584 0.074 0.000 1.182 115 A CA 2.131 54.263 52.037 0.159 0.000 0.633 115 A CB -0.863 18.167 19.000 0.051 0.000 0.819 115 A HN 0.547 nan 8.150 nan 0.000 0.448 116 Q N -0.662 119.216 119.800 0.131 0.000 2.119 116 Q HA -0.194 4.145 4.340 -0.001 0.000 0.201 116 Q C 1.932 178.030 176.000 0.164 0.000 0.972 116 Q CA 2.129 58.010 55.803 0.131 0.000 0.847 116 Q CB -0.603 28.225 28.738 0.150 0.000 0.903 116 Q HN 0.869 nan 8.270 nan 0.000 0.433 117 H N -0.305 118.835 119.070 0.117 0.000 2.319 117 H HA -0.120 4.435 4.556 -0.001 0.000 0.299 117 H C 1.766 177.178 175.328 0.139 0.000 1.092 117 H CA 1.703 57.857 56.048 0.176 0.000 1.302 117 H CB 0.009 29.898 29.762 0.211 0.000 1.373 117 H HN 0.318 nan 8.280 nan 0.000 0.497 118 L N 0.565 121.645 121.223 -0.238 0.000 2.046 118 L HA -0.192 4.147 4.340 -0.001 0.000 0.208 118 L C 2.608 179.408 176.870 -0.117 0.000 1.077 118 L CA 0.945 55.616 54.840 -0.281 0.000 0.747 118 L CB -0.580 41.312 42.059 -0.278 0.000 0.896 118 L HN 0.306 nan 8.230 nan 0.000 0.432 119 N N 0.159 118.834 118.700 -0.042 0.000 2.149 119 N HA -0.192 4.547 4.740 -0.001 0.000 0.188 119 N C 1.421 176.945 175.510 0.023 0.000 1.019 119 N CA 1.364 54.413 53.050 -0.002 0.000 0.857 119 N CB -0.210 38.289 38.487 0.021 0.000 0.997 119 N HN 0.334 nan 8.380 nan 0.000 0.426 120 D N -0.285 120.164 120.400 0.081 0.000 2.144 120 D HA -0.128 4.511 4.640 -0.001 0.000 0.200 120 D C 1.702 178.048 176.300 0.076 0.000 0.978 120 D CA 0.467 54.585 54.000 0.196 0.000 0.833 120 D CB -0.395 40.652 40.800 0.411 0.000 0.961 120 D HN 0.243 nan 8.370 nan 0.000 0.470 121 F N 1.456 121.148 119.950 -0.429 0.000 2.146 121 F HA -0.183 4.343 4.527 -0.002 0.000 0.298 121 F C 2.173 177.729 175.800 -0.407 0.000 1.096 121 F CA 0.854 58.283 58.000 -0.951 0.000 1.275 121 F CB -0.185 38.113 39.000 -1.170 0.000 1.008 121 F HN -0.238 nan 8.300 nan 0.000 0.480 122 V N -0.037 119.776 119.914 -0.168 0.000 2.255 122 V HA -0.361 3.758 4.120 -0.001 0.000 0.247 122 V C 2.339 178.338 176.094 -0.159 0.000 1.051 122 V CA 2.513 64.724 62.300 -0.148 0.000 1.018 122 V CB -1.311 30.480 31.823 -0.054 0.000 0.641 122 V HN 0.415 nan 8.190 nan 0.000 0.445 123 T N 0.050 114.557 114.554 -0.078 0.000 2.720 123 T HA -0.230 4.119 4.350 -0.001 0.000 0.268 123 T C 1.666 176.341 174.700 -0.041 0.000 1.037 123 T CA 2.130 64.210 62.100 -0.034 0.000 1.144 123 T CB -0.444 68.447 68.868 0.038 0.000 0.864 123 T HN 0.485 nan 8.240 nan 0.000 0.444 124 F N 1.464 121.307 119.950 -0.177 0.000 2.102 124 F HA -0.105 4.421 4.527 -0.002 0.000 0.298 124 F C 2.153 177.798 175.800 -0.258 0.000 1.105 124 F CA 1.202 59.116 58.000 -0.143 0.000 1.239 124 F CB -0.270 38.704 39.000 -0.043 0.000 0.991 124 F HN -0.016 nan 8.300 nan 0.000 0.474 125 M N 0.437 119.830 119.600 -0.346 0.000 2.175 125 M HA -0.165 4.314 4.480 -0.001 0.000 0.264 125 M C 2.204 178.322 176.300 -0.304 0.000 1.063 125 M CA 1.446 56.506 55.300 -0.401 0.000 1.119 125 M CB -1.249 31.061 32.600 -0.482 0.000 1.377 125 M HN 0.199 nan 8.290 nan 0.000 0.415 126 K N 0.596 120.855 120.400 -0.235 0.000 2.032 126 K HA -0.158 4.161 4.320 -0.001 0.000 0.209 126 K C 1.384 177.874 176.600 -0.183 0.000 1.048 126 K CA 1.364 57.550 56.287 -0.167 0.000 0.927 126 K CB -0.014 32.415 32.500 -0.118 0.000 0.712 126 K HN 0.256 nan 8.250 nan 0.000 0.441 127 N N 1.313 119.879 118.700 -0.223 0.000 2.635 127 N HA -0.110 4.629 4.740 -0.001 0.000 0.191 127 N C 0.117 175.466 175.510 -0.268 0.000 1.155 127 N CA 0.746 53.662 53.050 -0.224 0.000 0.927 127 N CB -0.096 38.254 38.487 -0.228 0.000 0.976 127 N HN 0.331 nan 8.380 nan 0.000 0.448 128 N N -0.540 117.980 118.700 -0.299 0.000 2.238 128 N HA 0.099 4.838 4.740 -0.001 0.000 0.235 128 N C 0.299 175.709 175.510 -0.166 0.000 1.209 128 N CA 0.184 53.082 53.050 -0.254 0.000 0.879 128 N CB 1.324 39.609 38.487 -0.336 0.000 1.136 128 N HN 0.117 nan 8.380 nan 0.000 0.517 129 G N 1.105 109.818 108.800 -0.146 0.000 2.225 129 G HA2 -0.225 3.735 3.960 -0.001 0.000 0.264 129 G HA3 -0.225 3.735 3.960 -0.001 0.000 0.264 129 G C -0.411 174.432 174.900 -0.096 0.000 1.060 129 G CA -0.034 45.004 45.100 -0.103 0.000 0.833 129 G HN 0.156 nan 8.290 nan 0.000 0.498 130 V N 0.864 120.710 119.914 -0.114 0.000 2.419 130 V HA 0.331 4.451 4.120 -0.001 0.000 0.287 130 V C -0.403 175.641 176.094 -0.083 0.000 1.017 130 V CA -1.481 60.763 62.300 -0.092 0.000 0.844 130 V CB 1.617 33.376 31.823 -0.107 0.000 1.011 130 V HN 0.355 nan 8.190 nan 0.000 0.429 131 N N 5.383 124.058 118.700 -0.042 0.000 2.555 131 N HA 0.274 5.013 4.740 -0.001 0.000 0.244 131 N C -0.101 175.421 175.510 0.021 0.000 1.114 131 N CA -0.186 52.849 53.050 -0.026 0.000 0.963 131 N CB 1.231 39.709 38.487 -0.015 0.000 1.276 131 N HN 0.592 nan 8.380 nan 0.000 0.510 132 L N 1.902 123.130 121.223 0.008 0.000 2.640 132 L HA -0.167 4.172 4.340 -0.001 0.000 0.280 132 L C 1.633 178.582 176.870 0.132 0.000 1.229 132 L CA 0.282 55.171 54.840 0.083 0.000 0.919 132 L CB 0.295 42.391 42.059 0.063 0.000 1.168 132 L HN 0.525 nan 8.230 nan 0.000 0.496 133 Y N 3.930 124.284 120.300 0.091 0.000 2.263 133 Y HA 0.074 4.624 4.550 -0.001 0.000 0.292 133 Y C 0.934 176.857 175.900 0.038 0.000 1.130 133 Y CA 1.126 59.278 58.100 0.088 0.000 1.179 133 Y CB 0.410 38.974 38.460 0.174 0.000 0.998 133 Y HN 0.669 nan 8.280 nan 0.000 0.532 134 A N -0.491 122.481 122.820 0.254 0.000 2.601 134 A HA 0.564 4.883 4.320 -0.001 0.000 0.291 134 A C -1.996 175.684 177.584 0.159 0.000 1.075 134 A CA -0.574 51.519 52.037 0.094 0.000 0.671 134 A CB 0.639 19.607 19.000 -0.053 0.000 1.277 134 A HN 0.136 nan 8.150 nan 0.000 0.417 135 I N 0.379 120.984 120.570 0.058 0.000 2.686 135 I HA 0.589 4.759 4.170 -0.001 0.000 0.295 135 I C 0.060 176.175 176.117 -0.003 0.000 1.114 135 I CA -0.314 61.019 61.300 0.054 0.000 1.038 135 I CB 2.171 40.175 38.000 0.008 0.000 1.238 135 I HN 0.731 nan 8.210 nan 0.000 0.420 136 S N 3.665 119.362 115.700 -0.005 0.000 2.646 136 S HA 0.347 4.816 4.470 -0.001 0.000 0.276 136 S C 0.908 175.421 174.600 -0.146 0.000 1.222 136 S CA -0.615 57.539 58.200 -0.076 0.000 1.014 136 S CB 1.732 64.897 63.200 -0.059 0.000 0.991 136 S HN 0.467 nan 8.310 nan 0.000 0.533 137 V N 2.014 121.789 119.914 -0.232 0.000 2.379 137 V HA 0.094 4.213 4.120 -0.001 0.000 0.245 137 V C 0.643 176.487 176.094 -0.417 0.000 1.044 137 V CA 1.477 63.544 62.300 -0.389 0.000 1.036 137 V CB -0.712 30.750 31.823 -0.602 0.000 0.664 137 V HN 0.853 nan 8.190 nan 0.000 0.453 138 Q N -0.424 119.112 119.800 -0.440 0.000 2.507 138 Q HA 0.253 4.592 4.340 -0.001 0.000 0.248 138 Q C -0.908 174.833 176.000 -0.432 0.000 0.941 138 Q CA -0.321 55.230 55.803 -0.419 0.000 1.003 138 Q CB 0.737 29.047 28.738 -0.712 0.000 1.517 138 Q HN 0.363 nan 8.270 nan 0.000 0.443 139 N N 2.916 121.276 118.700 -0.568 0.000 2.468 139 N HA 0.071 4.810 4.740 -0.001 0.000 0.265 139 N C -0.818 174.385 175.510 -0.512 0.000 1.199 139 N CA 0.605 53.202 53.050 -0.756 0.000 0.928 139 N CB 0.432 37.963 38.487 -1.592 0.000 1.059 139 N HN 0.654 nan 8.380 nan 0.000 0.467 140 E N 1.596 121.608 120.200 -0.312 0.000 2.197 140 E HA -0.187 4.162 4.350 -0.001 0.000 0.184 140 E C -1.730 174.980 176.600 0.183 0.000 1.439 140 E CA 0.170 56.578 56.400 0.014 0.000 0.688 140 E CB -0.664 29.203 29.700 0.277 0.000 1.090 140 E HN 0.694 nan 8.360 nan 0.000 0.341 141 P HA -0.148 nan 4.420 nan 0.000 0.230 141 P C 0.539 177.959 177.300 0.199 0.000 1.158 141 P CA 1.309 64.508 63.100 0.164 0.000 0.769 141 P CB 0.166 31.904 31.700 0.065 0.000 0.807 142 D N -2.587 117.934 120.400 0.203 0.000 2.424 142 D HA -0.021 4.619 4.640 -0.001 0.000 0.220 142 D C -0.231 176.231 176.300 0.270 0.000 1.150 142 D CA -0.741 53.479 54.000 0.367 0.000 0.831 142 D CB -0.788 40.246 40.800 0.391 0.000 0.981 142 D HN 0.137 nan 8.370 nan 0.000 0.500 143 Y N 0.373 120.384 120.300 -0.481 0.000 2.994 143 Y HA 0.458 5.007 4.550 -0.001 0.000 0.245 143 Y C -0.059 174.900 175.900 -1.569 0.000 0.902 143 Y CA -0.661 56.842 58.100 -0.995 0.000 1.129 143 Y CB 0.619 38.500 38.460 -0.964 0.000 1.224 143 Y HN 0.057 nan 8.280 nan 0.000 0.649 144 A N -0.038 121.257 122.820 -2.541 0.000 2.577 144 A HA 0.206 4.525 4.320 -0.001 0.000 0.280 144 A C 1.059 177.454 177.584 -1.982 0.000 1.331 144 A CA -0.070 50.442 52.037 -2.542 0.000 0.935 144 A CB -0.651 17.238 19.000 -1.853 0.000 1.082 144 A HN 0.665 nan 8.150 nan 0.000 0.525 145 H N 0.781 119.070 119.070 -1.301 0.000 2.394 145 H HA -0.161 4.394 4.556 -0.001 0.000 0.297 145 H C 0.889 175.947 175.328 -0.451 0.000 1.113 145 H CA 1.930 57.692 56.048 -0.476 0.000 1.277 145 H CB 0.044 29.532 29.762 -0.456 0.000 1.370 145 H HN 0.680 nan 8.280 nan 0.000 0.506 146 E N -0.730 119.096 120.200 -0.622 0.000 2.501 146 E HA 0.096 4.445 4.350 -0.001 0.000 0.200 146 E C 0.133 176.771 176.600 0.064 0.000 1.016 146 E CA -0.236 56.026 56.400 -0.229 0.000 0.921 146 E CB 0.512 30.152 29.700 -0.100 0.000 1.034 146 E HN 0.475 nan 8.360 nan 0.000 0.468 147 W N -1.256 120.029 121.300 -0.025 0.000 4.385 147 W HA 0.366 5.025 4.660 -0.001 0.000 0.430 147 W C -0.638 175.872 176.519 -0.015 0.000 3.085 147 W CA -0.525 56.850 57.345 0.050 0.000 1.153 147 W CB 0.080 29.638 29.460 0.164 0.000 2.057 147 W HN -0.467 nan 8.180 nan 0.000 0.480 148 T N 1.407 116.205 114.554 0.407 0.000 2.756 148 T HA 0.283 4.632 4.350 -0.001 0.000 0.290 148 T C -1.240 173.602 174.700 0.237 0.000 0.985 148 T CA -0.181 62.072 62.100 0.255 0.000 0.955 148 T CB 0.125 69.136 68.868 0.238 0.000 0.930 148 T HN 0.211 nan 8.240 nan 0.000 0.451 149 W N 2.389 123.810 121.300 0.203 0.000 2.202 149 W HA 0.512 5.172 4.660 -0.001 0.000 0.332 149 W C -0.642 175.979 176.519 0.171 0.000 1.263 149 W CA -0.218 57.266 57.345 0.232 0.000 1.223 149 W CB 0.620 30.235 29.460 0.257 0.000 1.128 149 W HN 0.591 nan 8.180 nan 0.000 0.573 150 W N 1.561 123.049 121.300 0.314 0.000 3.097 150 W HA 0.388 5.047 4.660 -0.001 0.000 0.335 150 W C 0.043 176.694 176.519 0.219 0.000 1.114 150 W CA -1.238 56.219 57.345 0.187 0.000 1.231 150 W CB 0.796 30.292 29.460 0.061 0.000 1.388 150 W HN 0.246 nan 8.180 nan 0.000 0.485 151 T N -0.430 114.354 114.554 0.383 0.000 2.788 151 T HA 0.289 4.638 4.350 -0.001 0.000 0.287 151 T C -1.780 173.078 174.700 0.265 0.000 1.007 151 T CA -1.272 61.001 62.100 0.289 0.000 1.005 151 T CB 1.372 70.364 68.868 0.207 0.000 1.012 151 T HN 0.097 nan 8.240 nan 0.000 0.530 152 P HA -0.101 nan 4.420 nan 0.000 0.215 152 P C 1.883 179.280 177.300 0.161 0.000 1.153 152 P CA 1.000 64.197 63.100 0.161 0.000 0.853 152 P CB 0.029 31.805 31.700 0.127 0.000 0.788 153 Q N -0.295 119.596 119.800 0.152 0.000 2.167 153 Q HA -0.147 4.192 4.340 -0.001 0.000 0.202 153 Q C 2.011 178.109 176.000 0.164 0.000 0.970 153 Q CA 1.389 57.271 55.803 0.131 0.000 0.855 153 Q CB -0.495 28.302 28.738 0.098 0.000 0.911 153 Q HN 0.486 nan 8.270 nan 0.000 0.438 154 E N 0.057 120.389 120.200 0.221 0.000 2.106 154 E HA -0.090 4.259 4.350 -0.001 0.000 0.192 154 E C 1.989 178.885 176.600 0.493 0.000 0.984 154 E CA 0.395 56.990 56.400 0.325 0.000 0.806 154 E CB 0.104 30.000 29.700 0.325 0.000 0.750 154 E HN 0.214 nan 8.360 nan 0.000 0.458 155 I N 0.935 121.739 120.570 0.389 0.000 2.252 155 I HA -0.207 3.962 4.170 -0.001 0.000 0.245 155 I C 2.459 178.708 176.117 0.220 0.000 1.102 155 I CA 0.805 62.239 61.300 0.224 0.000 1.385 155 I CB -0.584 37.451 38.000 0.058 0.000 1.064 155 I HN 0.205 nan 8.210 nan 0.000 0.414 156 L N 1.201 122.538 121.223 0.191 0.000 2.012 156 L HA -0.210 4.129 4.340 -0.001 0.000 0.210 156 L C 2.763 179.744 176.870 0.185 0.000 1.073 156 L CA 1.853 56.785 54.840 0.154 0.000 0.748 156 L CB -0.805 41.323 42.059 0.115 0.000 0.891 156 L HN 0.115 nan 8.230 nan 0.000 0.431 157 R N -1.354 119.281 120.500 0.225 0.000 2.096 157 R HA -0.270 4.069 4.340 -0.001 0.000 0.240 157 R C 2.430 178.929 176.300 0.332 0.000 1.139 157 R CA 2.283 58.522 56.100 0.231 0.000 0.952 157 R CB -0.714 29.706 30.300 0.198 0.000 0.854 157 R HN 0.462 nan 8.270 nan 0.000 0.436 158 F N 0.461 120.600 119.950 0.315 0.000 2.216 158 F HA -0.203 4.323 4.527 -0.001 0.000 0.300 158 F C 2.118 177.990 175.800 0.121 0.000 1.085 158 F CA 1.206 59.359 58.000 0.254 0.000 1.326 158 F CB 0.067 39.162 39.000 0.158 0.000 1.027 158 F HN 0.043 nan 8.300 nan 0.000 0.497 159 M N -0.098 119.683 119.600 0.301 0.000 2.200 159 M HA -0.088 4.392 4.480 -0.001 0.000 0.265 159 M C 2.179 178.516 176.300 0.060 0.000 1.066 159 M CA 1.459 56.858 55.300 0.163 0.000 1.127 159 M CB -1.210 31.465 32.600 0.125 0.000 1.379 159 M HN 0.110 nan 8.290 nan 0.000 0.420 160 R N -0.108 120.431 120.500 0.065 0.000 2.092 160 R HA -0.102 4.237 4.340 -0.001 0.000 0.231 160 R C 1.595 177.891 176.300 -0.006 0.000 1.119 160 R CA 1.199 57.316 56.100 0.028 0.000 0.970 160 R CB 0.041 30.365 30.300 0.040 0.000 0.864 160 R HN 0.503 nan 8.270 nan 0.000 0.440 161 E N -1.590 118.596 120.200 -0.023 0.000 2.485 161 E HA 0.134 4.483 4.350 -0.001 0.000 0.213 161 E C 0.810 177.328 176.600 -0.137 0.000 0.923 161 E CA 0.039 56.409 56.400 -0.051 0.000 1.054 161 E CB 0.687 30.383 29.700 -0.006 0.000 1.077 161 E HN 0.306 nan 8.360 nan 0.000 0.509 162 N N -0.195 118.324 118.700 -0.302 0.000 2.324 162 N HA 0.106 4.845 4.740 -0.001 0.000 0.235 162 N C 1.599 176.832 175.510 -0.462 0.000 1.162 162 N CA 0.594 53.342 53.050 -0.503 0.000 0.834 162 N CB 0.511 38.398 38.487 -0.999 0.000 1.354 162 N HN -0.035 nan 8.380 nan 0.000 0.471 163 A N 1.393 123.986 122.820 -0.378 0.000 1.972 163 A HA -0.007 4.312 4.320 -0.001 0.000 0.219 163 A C 2.209 179.751 177.584 -0.069 0.000 1.169 163 A CA 1.992 53.970 52.037 -0.097 0.000 0.635 163 A CB -1.177 17.851 19.000 0.047 0.000 0.810 163 A HN 0.332 nan 8.150 nan 0.000 0.446 164 G N -0.082 108.670 108.800 -0.080 0.000 2.499 164 G HA2 -0.210 3.750 3.960 -0.001 0.000 0.221 164 G HA3 -0.210 3.750 3.960 -0.001 0.000 0.221 164 G C 1.711 176.578 174.900 -0.054 0.000 1.109 164 G CA 1.639 46.704 45.100 -0.058 0.000 0.749 164 G HN 0.961 nan 8.290 nan 0.000 0.568 165 S N -0.556 115.104 115.700 -0.067 0.000 2.575 165 S HA 0.316 4.785 4.470 -0.001 0.000 0.215 165 S C 0.772 175.353 174.600 -0.032 0.000 0.966 165 S CA -0.564 57.609 58.200 -0.045 0.000 0.911 165 S CB -0.091 63.081 63.200 -0.046 0.000 0.780 165 S HN 0.218 nan 8.310 nan 0.000 0.514 166 I N 3.336 123.886 120.570 -0.034 0.000 2.379 166 I HA 0.188 4.357 4.170 -0.001 0.000 0.290 166 I C -0.213 175.886 176.117 -0.030 0.000 1.063 166 I CA -0.503 60.784 61.300 -0.022 0.000 1.351 166 I CB 0.495 38.491 38.000 -0.006 0.000 1.410 166 I HN 0.129 nan 8.210 nan 0.000 0.505 167 N N 7.399 126.082 118.700 -0.028 0.000 3.259 167 N HA 0.413 5.152 4.740 -0.001 0.000 0.308 167 N C -0.290 175.192 175.510 -0.047 0.000 1.334 167 N CA -0.002 53.027 53.050 -0.036 0.000 1.202 167 N CB 0.561 39.031 38.487 -0.028 0.000 1.485 167 N HN 0.707 nan 8.380 nan 0.000 0.549 168 A N 0.038 122.825 122.820 -0.055 0.000 2.564 168 A HA 0.459 4.778 4.320 -0.001 0.000 0.291 168 A C -0.567 176.962 177.584 -0.092 0.000 1.102 168 A CA -0.843 51.150 52.037 -0.073 0.000 0.660 168 A CB 1.319 20.289 19.000 -0.050 0.000 1.283 168 A HN 0.265 nan 8.150 nan 0.000 0.430 169 R N 0.047 120.467 120.500 -0.133 0.000 2.522 169 R HA 0.364 4.703 4.340 -0.001 0.000 0.284 169 R C -0.869 175.353 176.300 -0.131 0.000 1.032 169 R CA 0.115 56.118 56.100 -0.161 0.000 1.049 169 R CB 0.412 30.564 30.300 -0.248 0.000 0.956 169 R HN 0.396 nan 8.270 nan 0.000 0.422 170 V N 6.269 126.109 119.914 -0.124 0.000 2.370 170 V HA 0.285 4.404 4.120 -0.001 0.000 0.283 170 V C 0.340 176.343 176.094 -0.151 0.000 1.023 170 V CA -0.540 61.699 62.300 -0.100 0.000 0.857 170 V CB 1.424 33.219 31.823 -0.046 0.000 0.985 170 V HN 0.587 nan 8.190 nan 0.000 0.443 171 I N 4.545 125.016 120.570 -0.164 0.000 2.365 171 I HA 0.734 4.903 4.170 -0.001 0.000 0.291 171 I C 0.387 176.411 176.117 -0.155 0.000 1.004 171 I CA 0.165 61.344 61.300 -0.200 0.000 1.311 171 I CB 1.405 39.281 38.000 -0.206 0.000 1.401 171 I HN 0.743 nan 8.210 nan 0.000 0.491 172 A N 8.001 130.735 122.820 -0.144 0.000 2.594 172 A HA 0.771 5.090 4.320 -0.001 0.000 0.295 172 A C -2.537 174.989 177.584 -0.097 0.000 1.071 172 A CA -0.963 50.990 52.037 -0.139 0.000 0.685 172 A CB 1.748 20.681 19.000 -0.111 0.000 1.285 172 A HN 0.477 nan 8.150 nan 0.000 0.405 173 P HA 0.193 nan 4.420 nan 0.000 0.275 173 P C -0.263 176.912 177.300 -0.208 0.000 1.310 173 P CA 0.232 63.236 63.100 -0.159 0.000 0.904 173 P CB 0.344 31.989 31.700 -0.092 0.000 1.381 174 E N -0.224 119.849 120.200 -0.211 0.000 2.340 174 E HA -0.151 4.199 4.350 -0.001 0.000 0.240 174 E C -0.121 176.248 176.600 -0.386 0.000 1.154 174 E CA 0.170 56.351 56.400 -0.364 0.000 0.717 174 E CB -1.979 27.476 29.700 -0.408 0.000 1.250 174 E HN 0.248 nan 8.360 nan 0.000 0.386 175 S N -0.317 115.263 115.700 -0.201 0.000 2.558 175 S HA 0.103 4.572 4.470 -0.001 0.000 0.287 175 S C 1.038 175.548 174.600 -0.149 0.000 1.321 175 S CA 0.361 58.505 58.200 -0.093 0.000 1.048 175 S CB 0.357 63.527 63.200 -0.049 0.000 0.844 175 S HN 0.404 nan 8.310 nan 0.000 0.512 176 F N 2.177 122.065 119.950 -0.103 0.000 2.325 176 F HA 0.214 4.740 4.527 -0.002 0.000 0.299 176 F C 1.907 177.717 175.800 0.016 0.000 1.090 176 F CA 0.974 58.955 58.000 -0.031 0.000 1.392 176 F CB -0.128 38.800 39.000 -0.119 0.000 1.053 176 F HN 0.651 nan 8.300 nan 0.000 0.521 177 Q N -1.388 117.901 119.800 -0.852 0.000 2.103 177 Q HA 0.072 4.411 4.340 -0.001 0.000 0.219 177 Q C -0.421 175.405 176.000 -0.289 0.000 0.784 177 Q CA -0.405 54.961 55.803 -0.727 0.000 1.014 177 Q CB 0.211 28.172 28.738 -1.295 0.000 1.183 177 Q HN 0.336 nan 8.270 nan 0.000 0.469 178 Y N -0.117 119.962 120.300 -0.368 0.000 3.790 178 Y HA -0.260 4.289 4.550 -0.001 0.000 0.226 178 Y C -1.306 174.429 175.900 -0.274 0.000 1.257 178 Y CA 0.292 58.226 58.100 -0.276 0.000 1.765 178 Y CB -1.777 36.536 38.460 -0.245 0.000 1.552 178 Y HN 0.200 nan 8.280 nan 0.000 0.650 179 L N 2.040 123.158 121.223 -0.175 0.000 2.530 179 L HA -0.006 4.334 4.340 -0.001 0.000 0.273 179 L C 1.627 178.382 176.870 -0.191 0.000 1.141 179 L CA -0.123 54.608 54.840 -0.182 0.000 0.905 179 L CB 0.435 42.437 42.059 -0.094 0.000 1.202 179 L HN -0.007 nan 8.230 nan 0.000 0.473 180 K N 2.472 122.690 120.400 -0.303 0.000 2.362 180 K HA -0.118 4.201 4.320 -0.001 0.000 0.200 180 K C 1.565 178.120 176.600 -0.075 0.000 1.046 180 K CA 0.732 56.817 56.287 -0.338 0.000 0.952 180 K CB -0.335 31.883 32.500 -0.470 0.000 0.753 180 K HN 0.705 nan 8.250 nan 0.000 0.466 181 N N 0.935 119.613 118.700 -0.036 0.000 2.459 181 N HA -0.141 4.598 4.740 -0.001 0.000 0.181 181 N C 1.518 177.064 175.510 0.061 0.000 1.046 181 N CA 0.634 53.701 53.050 0.029 0.000 0.904 181 N CB -0.289 38.221 38.487 0.038 0.000 0.964 181 N HN 0.089 nan 8.380 nan 0.000 0.444 182 L N 0.780 122.035 121.223 0.054 0.000 2.341 182 L HA 0.142 4.482 4.340 -0.001 0.000 0.214 182 L C 1.963 178.881 176.870 0.080 0.000 1.115 182 L CA 0.995 55.881 54.840 0.076 0.000 0.820 182 L CB -0.227 41.873 42.059 0.070 0.000 0.944 182 L HN 0.392 nan 8.230 nan 0.000 0.452 183 S N -3.873 111.888 115.700 0.101 0.000 2.575 183 S HA 0.070 4.539 4.470 -0.001 0.000 0.230 183 S C 1.486 176.197 174.600 0.185 0.000 1.062 183 S CA -0.037 58.257 58.200 0.157 0.000 0.913 183 S CB -0.223 63.125 63.200 0.246 0.000 0.837 183 S HN 0.203 nan 8.310 nan 0.000 0.487 184 D N 3.647 124.161 120.400 0.190 0.000 2.126 184 D HA -0.045 4.594 4.640 -0.001 0.000 0.190 184 D C -0.791 175.570 176.300 0.101 0.000 1.001 184 D CA 1.631 55.728 54.000 0.162 0.000 0.841 184 D CB -1.698 39.179 40.800 0.129 0.000 0.949 184 D HN 0.339 nan 8.370 nan 0.000 0.446 185 P HA -0.113 nan 4.420 nan 0.000 0.216 185 P C 1.746 179.085 177.300 0.065 0.000 1.153 185 P CA 0.936 64.079 63.100 0.072 0.000 0.858 185 P CB -0.044 31.703 31.700 0.079 0.000 0.789 186 I N -1.335 119.278 120.570 0.072 0.000 2.142 186 I HA -0.239 3.930 4.170 -0.001 0.000 0.240 186 I C 2.366 178.508 176.117 0.043 0.000 1.078 186 I CA 1.444 62.780 61.300 0.059 0.000 1.343 186 I CB -0.881 37.157 38.000 0.063 0.000 1.046 186 I HN -0.131 nan 8.210 nan 0.000 0.405 187 L N 0.592 121.844 121.223 0.048 0.000 2.187 187 L HA -0.206 4.133 4.340 -0.001 0.000 0.213 187 L C 1.667 178.533 176.870 -0.007 0.000 1.100 187 L CA 1.079 55.925 54.840 0.009 0.000 0.765 187 L CB -0.625 41.426 42.059 -0.013 0.000 0.904 187 L HN 0.370 nan 8.230 nan 0.000 0.437 188 N N -0.691 118.017 118.700 0.014 0.000 2.398 188 N HA -0.029 4.710 4.740 -0.001 0.000 0.188 188 N C -0.039 175.476 175.510 0.008 0.000 1.122 188 N CA 0.442 53.497 53.050 0.008 0.000 0.866 188 N CB 0.148 38.648 38.487 0.021 0.000 0.970 188 N HN 0.302 nan 8.380 nan 0.000 0.462 189 D N 0.282 120.688 120.400 0.011 0.000 2.469 189 D HA 0.196 4.836 4.640 -0.001 0.000 0.251 189 D C -2.043 174.258 176.300 0.002 0.000 1.173 189 D CA -1.917 52.089 54.000 0.010 0.000 0.882 189 D CB 2.239 43.053 40.800 0.023 0.000 1.129 189 D HN -0.160 nan 8.370 nan 0.000 0.549 190 P HA -0.201 nan 4.420 nan 0.000 0.216 190 P C 1.288 178.582 177.300 -0.011 0.000 1.154 190 P CA 1.235 64.326 63.100 -0.014 0.000 0.865 190 P CB 0.306 31.996 31.700 -0.016 0.000 0.789 191 Q N -1.096 118.701 119.800 -0.004 0.000 2.123 191 Q HA -0.106 4.233 4.340 -0.001 0.000 0.199 191 Q C 2.006 178.006 176.000 0.001 0.000 0.966 191 Q CA 1.496 57.297 55.803 -0.004 0.000 0.845 191 Q CB -0.450 28.287 28.738 -0.001 0.000 0.907 191 Q HN 0.113 nan 8.270 nan 0.000 0.439 192 A N 0.596 123.423 122.820 0.012 0.000 1.897 192 A HA -0.135 4.184 4.320 -0.001 0.000 0.215 192 A C 1.938 179.530 177.584 0.014 0.000 1.181 192 A CA 0.907 52.957 52.037 0.023 0.000 0.620 192 A CB -0.703 18.322 19.000 0.042 0.000 0.821 192 A HN 0.447 nan 8.150 nan 0.000 0.443 193 L N 0.265 121.492 121.223 0.007 0.000 2.021 193 L HA -0.209 4.130 4.340 -0.001 0.000 0.215 193 L C 2.678 179.539 176.870 -0.014 0.000 1.074 193 L CA 2.358 57.195 54.840 -0.004 0.000 0.760 193 L CB -1.002 41.046 42.059 -0.018 0.000 0.889 193 L HN 0.385 nan 8.230 nan 0.000 0.433 194 A N -0.745 122.064 122.820 -0.018 0.000 1.986 194 A HA -0.226 4.094 4.320 -0.001 0.000 0.220 194 A C 1.926 179.494 177.584 -0.026 0.000 1.171 194 A CA 2.011 54.033 52.037 -0.025 0.000 0.640 194 A CB -0.697 18.289 19.000 -0.023 0.000 0.811 194 A HN 0.685 nan 8.150 nan 0.000 0.451 195 N N -1.295 117.395 118.700 -0.018 0.000 2.353 195 N HA 0.100 4.839 4.740 -0.001 0.000 0.185 195 N C 0.355 175.851 175.510 -0.022 0.000 1.098 195 N CA 0.162 53.200 53.050 -0.021 0.000 0.872 195 N CB 0.074 38.551 38.487 -0.016 0.000 0.970 195 N HN 0.563 nan 8.380 nan 0.000 0.467 196 M N 1.170 120.757 119.600 -0.021 0.000 2.157 196 M HA 0.106 4.585 4.480 -0.001 0.000 0.354 196 M C -0.268 176.000 176.300 -0.052 0.000 1.170 196 M CA -0.047 55.234 55.300 -0.032 0.000 1.060 196 M CB 1.013 33.607 32.600 -0.010 0.000 1.615 196 M HN -0.104 nan 8.290 nan 0.000 0.460 197 D N 4.541 124.884 120.400 -0.094 0.000 2.394 197 D HA 0.268 4.907 4.640 -0.001 0.000 0.226 197 D C -0.038 176.168 176.300 -0.156 0.000 0.990 197 D CA 0.934 54.863 54.000 -0.118 0.000 0.902 197 D CB 0.910 41.618 40.800 -0.153 0.000 1.038 197 D HN 0.496 nan 8.370 nan 0.000 0.499 198 I N 1.660 122.088 120.570 -0.237 0.000 2.466 198 I HA 0.207 4.376 4.170 -0.001 0.000 0.289 198 I C -0.540 175.447 176.117 -0.218 0.000 1.026 198 I CA -0.664 60.429 61.300 -0.345 0.000 1.078 198 I CB 3.095 40.635 38.000 -0.768 0.000 1.249 198 I HN -0.206 nan 8.210 nan 0.000 0.429 199 L N 6.074 127.223 121.223 -0.124 0.000 2.385 199 L HA 0.502 4.841 4.340 -0.001 0.000 0.281 199 L C 0.495 177.296 176.870 -0.115 0.000 1.106 199 L CA 0.069 54.854 54.840 -0.091 0.000 0.856 199 L CB 0.296 42.297 42.059 -0.096 0.000 1.186 199 L HN 0.763 nan 8.230 nan 0.000 0.453 200 G N 2.458 111.193 108.800 -0.108 0.000 2.400 200 G HA2 0.565 4.524 3.960 -0.001 0.000 0.333 200 G HA3 0.565 4.524 3.960 -0.001 0.000 0.333 200 G C -0.978 173.853 174.900 -0.115 0.000 1.143 200 G CA -0.232 44.815 45.100 -0.088 0.000 0.914 200 G HN 0.491 nan 8.290 nan 0.000 0.480 201 T N -0.408 114.047 114.554 -0.166 0.000 2.853 201 T HA 0.514 4.864 4.350 -0.001 0.000 0.311 201 T C -0.987 173.598 174.700 -0.191 0.000 1.307 201 T CA -0.624 61.320 62.100 -0.260 0.000 1.019 201 T CB 1.040 69.624 68.868 -0.473 0.000 1.264 201 T HN 0.614 nan 8.240 nan 0.000 0.497 202 H N 1.199 120.062 119.070 -0.345 0.000 2.615 202 H HA 0.596 5.151 4.556 -0.001 0.000 0.346 202 H C 0.006 175.028 175.328 -0.510 0.000 1.200 202 H CA -1.079 54.699 56.048 -0.449 0.000 1.264 202 H CB 1.462 31.061 29.762 -0.273 0.000 1.699 202 H HN 0.243 nan 8.280 nan 0.000 0.567 203 L N 1.679 122.600 121.223 -0.505 0.000 3.288 203 L HA 0.178 4.517 4.340 -0.001 0.000 0.293 203 L C -0.884 175.807 176.870 -0.299 0.000 1.294 203 L CA -0.290 54.315 54.840 -0.392 0.000 1.006 203 L CB 0.061 41.857 42.059 -0.439 0.000 1.407 203 L HN 0.523 nan 8.230 nan 0.000 0.592 204 Y N 1.161 121.359 120.300 -0.169 0.000 2.730 204 Y HA 0.300 4.849 4.550 -0.002 0.000 0.354 204 Y C 1.556 177.407 175.900 -0.082 0.000 1.139 204 Y CA 0.704 58.714 58.100 -0.149 0.000 1.516 204 Y CB 0.081 38.454 38.460 -0.145 0.000 1.204 204 Y HN 0.393 nan 8.280 nan 0.000 0.520 205 G N 2.010 110.880 108.800 0.117 0.000 2.141 205 G HA2 -0.280 3.679 3.960 -0.001 0.000 0.242 205 G HA3 -0.280 3.679 3.960 -0.001 0.000 0.242 205 G C 0.116 175.072 174.900 0.093 0.000 0.982 205 G CA 0.028 45.195 45.100 0.112 0.000 0.662 205 G HN 0.548 nan 8.290 nan 0.000 0.527 206 T N 1.876 116.496 114.554 0.111 0.000 2.779 206 T HA 0.443 4.792 4.350 -0.001 0.000 0.296 206 T C 0.625 175.491 174.700 0.277 0.000 0.938 206 T CA 0.068 62.277 62.100 0.180 0.000 1.119 206 T CB 1.204 70.200 68.868 0.215 0.000 0.891 206 T HN 0.478 nan 8.240 nan 0.000 0.526 207 Q N 1.742 121.637 119.800 0.160 0.000 2.394 207 Q HA 0.158 4.497 4.340 -0.001 0.000 0.248 207 Q C 1.345 177.319 176.000 -0.043 0.000 0.992 207 Q CA -0.546 55.292 55.803 0.059 0.000 0.888 207 Q CB 0.831 29.586 28.738 0.028 0.000 1.257 207 Q HN 0.434 nan 8.270 nan 0.000 0.462 208 V N 1.454 121.167 119.914 -0.335 0.000 2.568 208 V HA -0.268 3.851 4.120 -0.001 0.000 0.253 208 V C 1.699 177.635 176.094 -0.264 0.000 1.072 208 V CA 2.240 64.110 62.300 -0.716 0.000 1.084 208 V CB -0.501 30.968 31.823 -0.591 0.000 0.676 208 V HN 0.807 nan 8.190 nan 0.000 0.469 209 S N -0.391 115.254 115.700 -0.091 0.000 2.474 209 S HA -0.129 4.341 4.470 -0.001 0.000 0.235 209 S C 1.563 176.189 174.600 0.042 0.000 0.997 209 S CA 0.629 58.820 58.200 -0.014 0.000 0.949 209 S CB -0.179 63.016 63.200 -0.009 0.000 0.766 209 S HN 0.596 nan 8.310 nan 0.000 0.517 210 Q N -0.282 119.582 119.800 0.107 0.000 2.282 210 Q HA 0.329 4.668 4.340 -0.001 0.000 0.206 210 Q C 0.679 176.834 176.000 0.259 0.000 0.878 210 Q CA 0.014 55.880 55.803 0.105 0.000 0.944 210 Q CB -0.338 28.433 28.738 0.056 0.000 1.100 210 Q HN 0.473 nan 8.270 nan 0.000 0.509 211 F N 1.526 121.510 119.950 0.056 0.000 2.113 211 F HA 0.034 4.560 4.527 -0.002 0.000 0.297 211 F C -1.013 174.856 175.800 0.116 0.000 1.103 211 F CA -0.457 57.641 58.000 0.164 0.000 1.248 211 F CB -1.809 37.265 39.000 0.124 0.000 0.999 211 F HN 0.001 nan 8.300 nan 0.000 0.475 212 P HA -0.068 nan 4.420 nan 0.000 0.269 212 P C -0.964 176.411 177.300 0.124 0.000 1.215 212 P CA 0.450 63.635 63.100 0.143 0.000 0.780 212 P CB 0.292 32.055 31.700 0.105 0.000 0.898 213 Y N 3.183 123.480 120.300 -0.005 0.000 2.563 213 Y HA 0.294 4.843 4.550 -0.001 0.000 0.351 213 Y C -2.151 173.781 175.900 0.052 0.000 1.087 213 Y CA -3.207 54.876 58.100 -0.028 0.000 1.272 213 Y CB 0.351 38.788 38.460 -0.038 0.000 1.095 213 Y HN 0.293 nan 8.280 nan 0.000 0.620 214 P HA -0.226 nan 4.420 nan 0.000 0.216 214 P C 1.889 179.189 177.300 -0.000 0.000 1.157 214 P CA 1.274 64.433 63.100 0.098 0.000 0.880 214 P CB 0.472 32.225 31.700 0.088 0.000 0.791 215 L N -1.617 119.595 121.223 -0.019 0.000 2.042 215 L HA -0.163 4.176 4.340 -0.001 0.000 0.210 215 L C 2.292 178.959 176.870 -0.339 0.000 1.076 215 L CA 1.742 56.482 54.840 -0.167 0.000 0.749 215 L CB -1.364 40.641 42.059 -0.090 0.000 0.893 215 L HN -0.139 nan 8.230 nan 0.000 0.432 216 F N 0.171 119.649 119.950 -0.787 0.000 2.134 216 F HA -0.225 4.301 4.527 -0.001 0.000 0.299 216 F C 2.292 177.934 175.800 -0.263 0.000 1.097 216 F CA 1.623 59.282 58.000 -0.568 0.000 1.264 216 F CB -0.253 38.386 39.000 -0.601 0.000 1.001 216 F HN -0.007 nan 8.300 nan 0.000 0.479 217 K N 0.182 120.480 120.400 -0.171 0.000 2.152 217 K HA -0.244 4.075 4.320 -0.001 0.000 0.206 217 K C 2.093 178.560 176.600 -0.221 0.000 1.048 217 K CA 1.612 57.797 56.287 -0.170 0.000 0.933 217 K CB -0.556 31.923 32.500 -0.034 0.000 0.721 217 K HN 0.501 nan 8.250 nan 0.000 0.447 218 Q N 0.621 120.301 119.800 -0.201 0.000 2.123 218 Q HA -0.043 4.296 4.340 -0.001 0.000 0.196 218 Q C 1.132 177.012 176.000 -0.199 0.000 0.958 218 Q CA 1.029 56.736 55.803 -0.160 0.000 0.841 218 Q CB 0.410 29.083 28.738 -0.108 0.000 0.915 218 Q HN 0.125 nan 8.270 nan 0.000 0.455 219 K N -1.279 118.963 120.400 -0.264 0.000 2.373 219 K HA 0.189 4.508 4.320 -0.001 0.000 0.200 219 K C 1.087 177.487 176.600 -0.332 0.000 1.054 219 K CA 0.471 56.615 56.287 -0.238 0.000 1.065 219 K CB 1.142 33.542 32.500 -0.166 0.000 0.886 219 K HN 0.112 nan 8.250 nan 0.000 0.546 220 G N 1.494 109.931 108.800 -0.605 0.000 3.314 220 G HA2 0.202 4.161 3.960 -0.001 0.000 0.238 220 G HA3 0.202 4.161 3.960 -0.001 0.000 0.238 220 G C 0.401 174.954 174.900 -0.578 0.000 1.184 220 G CA -0.232 44.371 45.100 -0.829 0.000 0.806 220 G HN 0.204 nan 8.290 nan 0.000 0.536 221 A N -0.174 122.430 122.820 -0.359 0.000 2.566 221 A HA 0.462 4.781 4.320 -0.001 0.000 0.245 221 A C 1.736 179.235 177.584 -0.143 0.000 1.056 221 A CA 1.037 52.944 52.037 -0.215 0.000 0.757 221 A CB -0.250 18.661 19.000 -0.149 0.000 0.979 221 A HN 1.673 nan 8.150 nan 0.000 0.508 222 G N 1.644 110.391 108.800 -0.088 0.000 2.176 222 G HA2 -0.192 3.768 3.960 -0.001 0.000 0.253 222 G HA3 -0.192 3.768 3.960 -0.001 0.000 0.253 222 G C 0.150 175.041 174.900 -0.015 0.000 0.979 222 G CA 0.565 45.640 45.100 -0.042 0.000 0.641 222 G HN 0.766 nan 8.290 nan 0.000 0.530 223 K N 0.869 121.269 120.400 0.001 0.000 2.164 223 K HA 0.561 4.880 4.320 -0.001 0.000 0.258 223 K C -0.574 176.151 176.600 0.209 0.000 0.951 223 K CA -0.870 55.471 56.287 0.090 0.000 0.844 223 K CB 1.493 34.078 32.500 0.143 0.000 1.099 223 K HN 0.107 nan 8.250 nan 0.000 0.435 224 D N 0.959 121.432 120.400 0.122 0.000 2.313 224 D HA 0.242 4.881 4.640 -0.001 0.000 0.247 224 D C -0.762 175.609 176.300 0.118 0.000 1.094 224 D CA -0.317 53.772 54.000 0.148 0.000 0.925 224 D CB 0.678 41.498 40.800 0.032 0.000 1.188 224 D HN 0.066 nan 8.370 nan 0.000 0.430 225 L N 3.336 124.668 121.223 0.181 0.000 2.342 225 L HA 0.455 4.794 4.340 -0.001 0.000 0.276 225 L C -1.901 175.221 176.870 0.420 0.000 0.997 225 L CA -0.591 54.251 54.840 0.003 0.000 0.838 225 L CB 0.665 42.497 42.059 -0.379 0.000 1.224 225 L HN 0.297 nan 8.230 nan 0.000 0.416 226 W N 5.694 126.956 121.300 -0.063 0.000 2.702 226 W HA 0.497 5.157 4.660 -0.001 0.000 0.331 226 W C -0.162 176.204 176.519 -0.256 0.000 1.049 226 W CA -1.116 56.153 57.345 -0.126 0.000 1.230 226 W CB 1.733 31.033 29.460 -0.266 0.000 1.408 226 W HN 0.238 nan 8.180 nan 0.000 0.492 227 M N 3.925 123.288 119.600 -0.394 0.000 2.261 227 M HA 0.092 4.571 4.480 -0.001 0.000 0.349 227 M C 1.083 177.104 176.300 -0.466 0.000 1.305 227 M CA 0.189 55.022 55.300 -0.779 0.000 1.240 227 M CB 0.202 32.038 32.600 -1.273 0.000 1.394 227 M HN 0.665 nan 8.290 nan 0.000 0.438 228 T N 0.602 115.032 114.554 -0.207 0.000 3.081 228 T HA 0.223 4.572 4.350 -0.001 0.000 0.255 228 T C 0.471 175.099 174.700 -0.120 0.000 1.113 228 T CA 0.167 62.279 62.100 0.021 0.000 1.082 228 T CB 0.582 69.618 68.868 0.280 0.000 0.939 228 T HN 0.691 nan 8.240 nan 0.000 0.506 229 E N -0.417 119.452 120.200 -0.552 0.000 2.388 229 E HA 0.560 4.909 4.350 -0.001 0.000 0.289 229 E C -2.280 173.784 176.600 -0.894 0.000 0.944 229 E CA -0.651 55.316 56.400 -0.721 0.000 0.792 229 E CB 2.710 31.799 29.700 -1.019 0.000 1.239 229 E HN 0.048 nan 8.360 nan 0.000 0.412 230 V N 3.930 123.391 119.914 -0.754 0.000 3.177 230 V HA 0.514 4.633 4.120 -0.001 0.000 0.287 230 V C -2.117 173.403 176.094 -0.957 0.000 1.465 230 V CA -0.627 61.073 62.300 -0.999 0.000 1.020 230 V CB 2.042 33.328 31.823 -0.894 0.000 1.152 230 V HN 0.646 nan 8.190 nan 0.000 0.448 231 Y N 3.450 123.312 120.300 -0.731 0.000 2.477 231 Y HA 0.897 5.446 4.550 -0.001 0.000 0.347 231 Y C -1.364 174.362 175.900 -0.290 0.000 0.981 231 Y CA -1.594 55.926 58.100 -0.966 0.000 1.033 231 Y CB 1.527 39.801 38.460 -0.310 0.000 1.245 231 Y HN 0.676 nan 8.280 nan 0.000 0.455 232 Y N 4.386 124.653 120.300 -0.055 0.000 2.482 232 Y HA 0.466 5.015 4.550 -0.002 0.000 0.334 232 Y C -2.484 173.592 175.900 0.293 0.000 1.091 232 Y CA -2.393 55.718 58.100 0.018 0.000 1.027 232 Y CB 3.165 41.408 38.460 -0.362 0.000 1.306 232 Y HN 0.478 nan 8.280 nan 0.000 0.446 233 P HA 0.138 nan 4.420 nan 0.000 0.255 233 P C -1.353 175.756 177.300 -0.318 0.000 1.248 233 P CA 0.746 63.281 63.100 -0.941 0.000 0.807 233 P CB 0.364 31.582 31.700 -0.803 0.000 1.150 234 N N -1.953 116.756 118.700 0.016 0.000 3.116 234 N HA 0.189 4.928 4.740 -0.001 0.000 0.244 234 N C -0.486 175.059 175.510 0.058 0.000 1.485 234 N CA -0.707 52.397 53.050 0.089 0.000 0.884 234 N CB -0.084 38.395 38.487 -0.013 0.000 1.415 234 N HN -0.253 nan 8.380 nan 0.000 0.524 235 S N -2.002 113.528 115.700 -0.284 0.000 2.537 235 S HA 0.240 4.709 4.470 -0.001 0.000 0.246 235 S C -0.731 173.521 174.600 -0.581 0.000 1.036 235 S CA -0.683 56.906 58.200 -1.019 0.000 1.041 235 S CB -0.819 61.378 63.200 -1.671 0.000 0.799 235 S HN 0.498 nan 8.310 nan 0.000 0.456 236 D N 3.510 123.794 120.400 -0.193 0.000 2.493 236 D HA 0.075 4.714 4.640 -0.001 0.000 0.240 236 D C 0.138 176.447 176.300 0.015 0.000 1.142 236 D CA 0.766 54.726 54.000 -0.067 0.000 0.872 236 D CB 0.666 41.465 40.800 -0.002 0.000 1.173 236 D HN 0.216 nan 8.370 nan 0.000 0.467 237 T N 2.989 117.560 114.554 0.029 0.000 2.871 237 T HA -0.033 4.317 4.350 -0.001 0.000 0.296 237 T C 0.871 175.637 174.700 0.110 0.000 0.998 237 T CA 0.083 62.241 62.100 0.097 0.000 1.162 237 T CB -0.071 68.836 68.868 0.065 0.000 0.947 237 T HN 0.416 nan 8.240 nan 0.000 0.536 238 N N 0.691 119.479 118.700 0.147 0.000 2.741 238 N HA -0.208 4.531 4.740 -0.001 0.000 0.251 238 N C 1.146 176.734 175.510 0.129 0.000 1.112 238 N CA 1.065 54.189 53.050 0.123 0.000 0.750 238 N CB -1.256 37.283 38.487 0.086 0.000 1.119 238 N HN 0.730 nan 8.380 nan 0.000 0.561 239 S N -2.138 113.660 115.700 0.162 0.000 2.562 239 S HA 0.275 4.744 4.470 -0.001 0.000 0.221 239 S C 1.946 176.652 174.600 0.176 0.000 0.975 239 S CA 0.269 58.561 58.200 0.154 0.000 0.918 239 S CB 0.224 63.513 63.200 0.149 0.000 0.772 239 S HN 0.522 nan 8.310 nan 0.000 0.531 240 A N 1.758 124.689 122.820 0.185 0.000 2.125 240 A HA -0.055 4.264 4.320 -0.001 0.000 0.219 240 A C 1.677 179.360 177.584 0.166 0.000 1.156 240 A CA 1.435 53.575 52.037 0.171 0.000 0.671 240 A CB -0.327 18.745 19.000 0.121 0.000 0.794 240 A HN 0.436 nan 8.150 nan 0.000 0.459 241 D N -1.010 119.487 120.400 0.161 0.000 2.407 241 D HA 0.088 4.728 4.640 -0.001 0.000 0.208 241 D C 0.276 176.708 176.300 0.221 0.000 1.083 241 D CA -0.027 54.082 54.000 0.181 0.000 0.844 241 D CB 0.036 40.915 40.800 0.131 0.000 0.967 241 D HN 0.347 nan 8.370 nan 0.000 0.506 242 R N 0.738 121.353 120.500 0.193 0.000 2.480 242 R HA 0.015 4.354 4.340 -0.001 0.000 0.303 242 R C -0.072 176.383 176.300 0.258 0.000 0.985 242 R CA 0.339 56.552 56.100 0.188 0.000 1.051 242 R CB 0.702 31.077 30.300 0.125 0.000 0.935 242 R HN 0.139 nan 8.270 nan 0.000 0.410 243 W N 5.596 126.931 121.300 0.058 0.000 2.666 243 W HA 0.300 4.960 4.660 -0.000 0.000 0.334 243 W C -1.941 174.608 176.519 0.049 0.000 1.051 243 W CA -2.308 55.071 57.345 0.056 0.000 1.224 243 W CB 1.948 31.436 29.460 0.046 0.000 1.405 243 W HN 0.456 nan 8.180 nan 0.000 0.513 244 P HA 0.093 nan 4.420 nan 0.000 0.243 244 P C 0.531 177.479 177.300 -0.587 0.000 1.672 244 P CA 0.356 62.863 63.100 -0.989 0.000 1.000 244 P CB 0.185 31.522 31.700 -0.605 0.000 1.562 245 E N 1.089 121.124 120.200 -0.276 0.000 2.047 245 E HA -0.133 4.216 4.350 -0.001 0.000 0.191 245 E C 1.830 178.349 176.600 -0.135 0.000 0.987 245 E CA 1.053 57.373 56.400 -0.134 0.000 0.799 245 E CB -0.144 29.546 29.700 -0.017 0.000 0.752 245 E HN 0.248 nan 8.360 nan 0.000 0.449 246 A N 1.387 124.129 122.820 -0.130 0.000 1.986 246 A HA -0.194 4.125 4.320 -0.001 0.000 0.220 246 A C 2.188 179.709 177.584 -0.105 0.000 1.171 246 A CA 1.033 53.062 52.037 -0.014 0.000 0.640 246 A CB -0.735 18.379 19.000 0.191 0.000 0.811 246 A HN 0.308 nan 8.150 nan 0.000 0.451 247 L N -0.533 120.433 121.223 -0.430 0.000 2.189 247 L HA -0.236 4.103 4.340 -0.001 0.000 0.214 247 L C 1.841 178.691 176.870 -0.034 0.000 1.097 247 L CA 1.367 56.038 54.840 -0.282 0.000 0.764 247 L CB -0.660 41.148 42.059 -0.417 0.000 0.900 247 L HN 0.350 nan 8.230 nan 0.000 0.436 248 D N -0.512 119.901 120.400 0.022 0.000 2.149 248 D HA -0.167 4.472 4.640 -0.001 0.000 0.198 248 D C 2.256 178.752 176.300 0.326 0.000 0.990 248 D CA 1.012 55.131 54.000 0.198 0.000 0.839 248 D CB -0.181 40.748 40.800 0.216 0.000 0.948 248 D HN 0.121 nan 8.370 nan 0.000 0.460 249 V N 1.238 121.333 119.914 0.303 0.000 2.255 249 V HA -0.267 3.852 4.120 -0.001 0.000 0.247 249 V C 2.610 178.845 176.094 0.235 0.000 1.051 249 V CA 2.192 64.705 62.300 0.355 0.000 1.018 249 V CB -0.745 31.252 31.823 0.290 0.000 0.641 249 V HN 0.307 nan 8.190 nan 0.000 0.445 250 S N -0.814 115.009 115.700 0.204 0.000 2.402 250 S HA -0.270 4.199 4.470 -0.001 0.000 0.229 250 S C 1.952 176.686 174.600 0.224 0.000 1.021 250 S CA 1.526 59.889 58.200 0.272 0.000 0.974 250 S CB -0.445 62.954 63.200 0.332 0.000 0.800 250 S HN 0.660 nan 8.310 nan 0.000 0.484 251 Q N 0.430 120.317 119.800 0.145 0.000 2.119 251 Q HA -0.202 4.137 4.340 -0.001 0.000 0.201 251 Q C 2.185 178.208 176.000 0.039 0.000 0.972 251 Q CA 1.309 57.135 55.803 0.039 0.000 0.847 251 Q CB -0.305 28.401 28.738 -0.053 0.000 0.903 251 Q HN 0.837 nan 8.270 nan 0.000 0.433 252 H N 0.014 119.043 119.070 -0.068 0.000 2.357 252 H HA -0.074 4.482 4.556 -0.001 0.000 0.301 252 H C 2.083 177.358 175.328 -0.089 0.000 1.082 252 H CA 1.410 57.361 56.048 -0.162 0.000 1.342 252 H CB 0.093 29.674 29.762 -0.301 0.000 1.389 252 H HN 0.265 nan 8.280 nan 0.000 0.511 253 I N 0.336 120.737 120.570 -0.282 0.000 2.286 253 I HA -0.307 3.862 4.170 -0.001 0.000 0.248 253 I C 2.816 178.721 176.117 -0.354 0.000 1.115 253 I CA 1.252 62.141 61.300 -0.685 0.000 1.392 253 I CB -0.562 36.712 38.000 -1.209 0.000 1.065 253 I HN 0.416 nan 8.210 nan 0.000 0.418 254 H N 1.778 120.745 119.070 -0.172 0.000 2.352 254 H HA -0.171 4.384 4.556 -0.001 0.000 0.299 254 H C 1.788 177.137 175.328 0.034 0.000 1.097 254 H CA 1.804 57.888 56.048 0.060 0.000 1.311 254 H CB 0.009 29.859 29.762 0.146 0.000 1.377 254 H HN 0.334 nan 8.280 nan 0.000 0.504 255 N N 0.647 119.382 118.700 0.057 0.000 2.270 255 N HA -0.064 4.675 4.740 -0.001 0.000 0.181 255 N C 2.071 177.737 175.510 0.259 0.000 1.016 255 N CA 1.008 54.090 53.050 0.053 0.000 0.870 255 N CB -0.349 38.066 38.487 -0.119 0.000 0.979 255 N HN 0.427 nan 8.380 nan 0.000 0.431 256 A N 1.435 124.376 122.820 0.201 0.000 1.898 256 A HA -0.074 4.245 4.320 -0.001 0.000 0.216 256 A C 2.219 179.975 177.584 0.287 0.000 1.181 256 A CA 1.159 53.362 52.037 0.278 0.000 0.620 256 A CB -0.249 18.792 19.000 0.068 0.000 0.819 256 A HN 0.090 nan 8.150 nan 0.000 0.442 257 M N -0.758 118.913 119.600 0.119 0.000 2.156 257 M HA -0.029 4.450 4.480 -0.001 0.000 0.264 257 M C 2.077 178.413 176.300 0.061 0.000 1.067 257 M CA 1.270 56.648 55.300 0.131 0.000 1.131 257 M CB -1.069 31.661 32.600 0.216 0.000 1.368 257 M HN 0.229 nan 8.290 nan 0.000 0.416 258 V N -0.286 119.603 119.914 -0.041 0.000 2.825 258 V HA -0.064 4.056 4.120 -0.001 0.000 0.246 258 V C 2.174 178.269 176.094 0.001 0.000 1.068 258 V CA 1.103 63.349 62.300 -0.089 0.000 1.088 258 V CB -0.135 31.495 31.823 -0.321 0.000 0.733 258 V HN 0.351 nan 8.190 nan 0.000 0.468 259 E N 0.298 120.542 120.200 0.073 0.000 2.244 259 E HA 0.111 4.461 4.350 -0.001 0.000 0.196 259 E C 2.125 178.828 176.600 0.171 0.000 0.939 259 E CA 1.039 57.516 56.400 0.128 0.000 0.884 259 E CB 0.011 29.792 29.700 0.134 0.000 0.850 259 E HN 0.525 nan 8.360 nan 0.000 0.481 260 G N 0.794 109.712 108.800 0.198 0.000 2.838 260 G HA2 -0.090 3.869 3.960 -0.001 0.000 0.210 260 G HA3 -0.090 3.869 3.960 -0.001 0.000 0.210 260 G C 0.143 174.777 174.900 -0.442 0.000 1.153 260 G CA 0.051 45.075 45.100 -0.126 0.000 0.778 260 G HN 0.008 nan 8.290 nan 0.000 0.539 261 D N -0.765 119.546 120.400 -0.149 0.000 2.837 261 D HA -0.147 4.492 4.640 -0.001 0.000 0.230 261 D C -0.131 176.065 176.300 -0.175 0.000 1.152 261 D CA 0.657 54.593 54.000 -0.107 0.000 0.736 261 D CB -1.429 39.336 40.800 -0.058 0.000 1.084 261 D HN 0.283 nan 8.370 nan 0.000 0.429 262 F N 0.251 120.172 119.950 -0.049 0.000 2.450 262 F HA 0.141 4.667 4.527 -0.001 0.000 0.339 262 F C 2.165 177.899 175.800 -0.111 0.000 1.146 262 F CA 0.350 58.280 58.000 -0.117 0.000 1.267 262 F CB 0.489 39.368 39.000 -0.202 0.000 1.178 262 F HN -0.145 nan 8.300 nan 0.000 0.585 263 Q N 1.129 120.962 119.800 0.056 0.000 2.246 263 Q HA 0.467 4.807 4.340 -0.001 0.000 0.222 263 Q C -0.350 175.372 176.000 -0.463 0.000 0.851 263 Q CA -0.044 55.700 55.803 -0.098 0.000 0.945 263 Q CB 1.000 29.773 28.738 0.058 0.000 1.122 263 Q HN 0.587 nan 8.270 nan 0.000 0.508 264 A N 0.652 123.105 122.820 -0.612 0.000 2.486 264 A HA 0.629 4.948 4.320 -0.001 0.000 0.300 264 A C -2.211 175.011 177.584 -0.603 0.000 1.048 264 A CA -0.472 51.006 52.037 -0.931 0.000 0.696 264 A CB 1.150 19.126 19.000 -1.708 0.000 1.278 264 A HN 0.230 nan 8.150 nan 0.000 0.405 265 Y N 1.961 121.834 120.300 -0.712 0.000 2.327 265 Y HA 0.553 5.102 4.550 -0.002 0.000 0.325 265 Y C -1.309 174.430 175.900 -0.267 0.000 0.999 265 Y CA -0.523 57.319 58.100 -0.431 0.000 1.195 265 Y CB 1.737 40.048 38.460 -0.249 0.000 1.132 265 Y HN 0.533 nan 8.280 nan 0.000 0.455 266 V N 6.528 126.205 119.914 -0.396 0.000 2.409 266 V HA 0.198 4.318 4.120 -0.001 0.000 0.291 266 V C -0.233 175.803 176.094 -0.096 0.000 1.020 266 V CA -0.976 61.239 62.300 -0.141 0.000 0.848 266 V CB 1.216 33.047 31.823 0.014 0.000 0.990 266 V HN 0.814 nan 8.190 nan 0.000 0.430 267 W N 4.377 125.632 121.300 -0.075 0.000 2.086 267 W HA 0.241 4.900 4.660 -0.000 0.000 0.355 267 W C 0.520 177.167 176.519 0.214 0.000 1.313 267 W CA -0.502 56.888 57.345 0.076 0.000 1.358 267 W CB 0.958 30.523 29.460 0.175 0.000 1.166 267 W HN 0.690 nan 8.180 nan 0.000 0.630 268 W N 1.521 122.685 121.300 -0.227 0.000 1.678 268 W HA 0.019 4.678 4.660 -0.000 0.000 0.534 268 W C -0.245 176.467 176.519 0.323 0.000 2.110 268 W CA -0.405 56.920 57.345 -0.033 0.000 2.377 268 W CB -0.478 28.915 29.460 -0.112 0.000 2.106 268 W HN 0.103 nan 8.180 nan 0.000 0.814 269 Y N 2.250 122.371 120.300 -0.300 0.000 2.910 269 Y HA -0.201 4.349 4.550 -0.001 0.000 0.358 269 Y C 1.320 177.277 175.900 0.094 0.000 1.293 269 Y CA 0.656 58.594 58.100 -0.269 0.000 1.630 269 Y CB -0.770 37.456 38.460 -0.389 0.000 1.178 269 Y HN 0.163 nan 8.280 nan 0.000 0.550 270 I N 1.457 122.166 120.570 0.231 0.000 2.118 270 I HA -0.270 3.899 4.170 -0.001 0.000 0.241 270 I C 1.606 177.725 176.117 0.004 0.000 1.070 270 I CA 1.499 62.890 61.300 0.152 0.000 1.327 270 I CB -0.108 37.943 38.000 0.084 0.000 1.034 270 I HN 0.443 nan 8.210 nan 0.000 0.405 271 R N 1.371 121.848 120.500 -0.037 0.000 2.215 271 R HA 0.525 4.864 4.340 -0.001 0.000 0.336 271 R C -0.988 175.249 176.300 -0.106 0.000 0.996 271 R CA -0.378 55.664 56.100 -0.098 0.000 0.847 271 R CB 0.796 31.027 30.300 -0.115 0.000 1.127 271 R HN 0.069 nan 8.270 nan 0.000 0.465 272 R N 0.431 120.858 120.500 -0.120 0.000 2.753 272 R HA 0.017 4.356 4.340 -0.001 0.000 0.272 272 R C 0.407 176.640 176.300 -0.111 0.000 1.034 272 R CA -0.014 55.993 56.100 -0.155 0.000 0.869 272 R CB 1.031 31.129 30.300 -0.336 0.000 1.264 272 R HN 0.639 nan 8.270 nan 0.000 0.481 273 S N 0.455 116.158 115.700 0.005 0.000 2.469 273 S HA -0.149 4.320 4.470 -0.001 0.000 0.238 273 S C 1.122 175.837 174.600 0.190 0.000 0.998 273 S CA 1.449 59.710 58.200 0.101 0.000 0.957 273 S CB -0.360 62.928 63.200 0.147 0.000 0.764 273 S HN 0.683 nan 8.310 nan 0.000 0.514 274 Y N -0.513 119.876 120.300 0.149 0.000 2.612 274 Y HA 0.741 5.290 4.550 -0.001 0.000 0.250 274 Y C 0.774 176.858 175.900 0.308 0.000 1.175 274 Y CA -1.108 57.114 58.100 0.203 0.000 1.205 274 Y CB -0.373 38.197 38.460 0.184 0.000 1.201 274 Y HN 0.192 nan 8.280 nan 0.000 0.532 275 G N 1.338 110.098 108.800 -0.068 0.000 2.557 275 G HA2 0.373 4.333 3.960 -0.001 0.000 0.302 275 G HA3 0.373 4.333 3.960 -0.001 0.000 0.302 275 G C -1.806 172.951 174.900 -0.239 0.000 1.311 275 G CA -1.824 43.228 45.100 -0.079 0.000 1.030 275 G HN -0.057 nan 8.290 nan 0.000 0.509 276 P HA -0.037 nan 4.420 nan 0.000 0.219 276 P C 0.661 177.789 177.300 -0.286 0.000 1.150 276 P CA 1.074 63.964 63.100 -0.350 0.000 0.814 276 P CB 0.355 31.890 31.700 -0.275 0.000 0.787 277 M N -0.114 119.339 119.600 -0.244 0.000 2.227 277 M HA 0.280 4.759 4.480 -0.001 0.000 0.335 277 M C -0.206 176.007 176.300 -0.144 0.000 1.053 277 M CA -0.725 54.442 55.300 -0.222 0.000 0.973 277 M CB 1.847 34.297 32.600 -0.251 0.000 1.623 277 M HN -0.299 nan 8.290 nan 0.000 0.434 278 K N 2.158 122.491 120.400 -0.112 0.000 2.138 278 K HA 0.110 4.430 4.320 -0.001 0.000 0.251 278 K C 0.692 177.252 176.600 -0.068 0.000 1.015 278 K CA -0.540 55.709 56.287 -0.064 0.000 0.917 278 K CB 0.668 33.148 32.500 -0.034 0.000 1.021 278 K HN 0.628 nan 8.250 nan 0.000 0.485 279 E N 1.389 121.562 120.200 -0.044 0.000 2.265 279 E HA -0.173 4.176 4.350 -0.001 0.000 0.196 279 E C 0.952 177.526 176.600 -0.043 0.000 0.996 279 E CA 1.196 57.570 56.400 -0.044 0.000 0.832 279 E CB -0.093 29.592 29.700 -0.026 0.000 0.756 279 E HN 0.593 nan 8.360 nan 0.000 0.491 280 D N -0.459 119.919 120.400 -0.036 0.000 2.363 280 D HA 0.019 4.658 4.640 -0.001 0.000 0.226 280 D C 1.262 177.532 176.300 -0.050 0.000 1.020 280 D CA 0.756 54.735 54.000 -0.035 0.000 0.892 280 D CB -0.149 40.638 40.800 -0.022 0.000 0.900 280 D HN 0.156 nan 8.370 nan 0.000 0.531 281 G N -0.020 108.738 108.800 -0.071 0.000 2.143 281 G HA2 -0.263 3.696 3.960 -0.001 0.000 0.249 281 G HA3 -0.263 3.696 3.960 -0.001 0.000 0.249 281 G C 0.443 175.276 174.900 -0.112 0.000 0.981 281 G CA 0.665 45.707 45.100 -0.097 0.000 0.665 281 G HN 0.802 nan 8.290 nan 0.000 0.528 282 T N -1.349 113.149 114.554 -0.093 0.000 2.912 282 T HA 0.745 5.094 4.350 -0.001 0.000 0.280 282 T C 0.604 175.221 174.700 -0.138 0.000 0.989 282 T CA -0.896 61.148 62.100 -0.093 0.000 0.995 282 T CB 2.012 70.859 68.868 -0.035 0.000 1.077 282 T HN 0.460 nan 8.240 nan 0.000 0.531 283 I N 2.581 123.044 120.570 -0.179 0.000 2.395 283 I HA 0.267 4.437 4.170 -0.001 0.000 0.289 283 I C 1.228 177.259 176.117 -0.143 0.000 1.023 283 I CA -0.625 60.475 61.300 -0.333 0.000 1.350 283 I CB 1.250 38.786 38.000 -0.773 0.000 1.409 283 I HN 0.897 nan 8.210 nan 0.000 0.507 284 S N 6.074 121.699 115.700 -0.126 0.000 2.655 284 S HA 0.306 4.775 4.470 -0.001 0.000 0.265 284 S C 0.963 175.665 174.600 0.170 0.000 1.240 284 S CA -0.713 57.508 58.200 0.035 0.000 0.986 284 S CB 1.380 64.583 63.200 0.005 0.000 0.985 284 S HN 0.504 nan 8.310 nan 0.000 0.562 285 K N 0.692 121.244 120.400 0.254 0.000 2.148 285 K HA 0.007 4.326 4.320 -0.001 0.000 0.204 285 K C 2.264 179.063 176.600 0.332 0.000 1.050 285 K CA 1.014 57.530 56.287 0.382 0.000 0.942 285 K CB -0.393 32.370 32.500 0.439 0.000 0.724 285 K HN 0.601 nan 8.250 nan 0.000 0.446 286 R N -0.105 120.506 120.500 0.185 0.000 2.105 286 R HA -0.106 4.233 4.340 -0.001 0.000 0.239 286 R C 2.440 178.725 176.300 -0.024 0.000 1.135 286 R CA 1.369 57.513 56.100 0.073 0.000 0.967 286 R CB -0.536 29.758 30.300 -0.011 0.000 0.861 286 R HN 0.294 nan 8.270 nan 0.000 0.442 287 G N -0.014 108.733 108.800 -0.089 0.000 2.421 287 G HA2 -0.274 3.685 3.960 -0.001 0.000 0.216 287 G HA3 -0.274 3.685 3.960 -0.001 0.000 0.216 287 G C 0.954 175.780 174.900 -0.124 0.000 1.171 287 G CA 0.698 45.675 45.100 -0.204 0.000 0.775 287 G HN 0.271 nan 8.290 nan 0.000 0.543 288 Y N 1.258 121.592 120.300 0.058 0.000 2.274 288 Y HA -0.093 4.455 4.550 -0.003 0.000 0.290 288 Y C 2.853 178.907 175.900 0.257 0.000 1.145 288 Y CA 1.205 59.384 58.100 0.132 0.000 1.203 288 Y CB -0.280 38.265 38.460 0.141 0.000 0.984 288 Y HN 0.183 nan 8.280 nan 0.000 0.533 289 N N -0.305 118.608 118.700 0.355 0.000 2.120 289 N HA -0.191 4.548 4.740 -0.001 0.000 0.188 289 N C 1.774 177.462 175.510 0.297 0.000 1.024 289 N CA 1.603 54.835 53.050 0.303 0.000 0.852 289 N CB -0.260 38.367 38.487 0.233 0.000 1.003 289 N HN 0.405 nan 8.380 nan 0.000 0.424 290 M N 0.591 120.307 119.600 0.194 0.000 2.175 290 M HA -0.070 4.409 4.480 -0.001 0.000 0.264 290 M C 2.374 178.772 176.300 0.165 0.000 1.063 290 M CA 0.949 56.346 55.300 0.162 0.000 1.119 290 M CB -0.267 32.428 32.600 0.160 0.000 1.377 290 M HN 0.115 nan 8.290 nan 0.000 0.415 291 A N -0.590 122.319 122.820 0.148 0.000 1.978 291 A HA -0.201 4.119 4.320 -0.001 0.000 0.220 291 A C 1.774 179.414 177.584 0.093 0.000 1.170 291 A CA 1.428 53.506 52.037 0.068 0.000 0.636 291 A CB -1.210 17.788 19.000 -0.002 0.000 0.810 291 A HN 0.507 nan 8.150 nan 0.000 0.448 292 H N -2.561 116.547 119.070 0.062 0.000 2.518 292 H HA -0.077 4.478 4.556 -0.001 0.000 0.289 292 H C 1.254 176.364 175.328 -0.363 0.000 1.051 292 H CA 1.583 57.548 56.048 -0.138 0.000 1.280 292 H CB 0.020 29.636 29.762 -0.242 0.000 1.380 292 H HN 0.661 nan 8.280 nan 0.000 0.566 293 F N -0.436 119.414 119.950 -0.166 0.000 2.480 293 F HA -0.069 4.457 4.527 -0.002 0.000 0.280 293 F C 2.806 178.234 175.800 -0.621 0.000 1.002 293 F CA 0.656 58.338 58.000 -0.529 0.000 1.325 293 F CB -0.255 38.130 39.000 -1.024 0.000 1.134 293 F HN 0.005 nan 8.300 nan 0.000 0.646 294 S N 0.205 115.684 115.700 -0.369 0.000 2.402 294 S HA -0.131 4.338 4.470 -0.001 0.000 0.229 294 S C 1.699 176.237 174.600 -0.104 0.000 1.021 294 S CA 0.986 59.064 58.200 -0.204 0.000 0.974 294 S CB -0.462 62.786 63.200 0.079 0.000 0.800 294 S HN 0.326 nan 8.310 nan 0.000 0.484 295 K N -0.344 119.959 120.400 -0.162 0.000 2.305 295 K HA 0.212 4.532 4.320 -0.001 0.000 0.199 295 K C 0.905 177.120 176.600 -0.641 0.000 1.047 295 K CA 0.909 56.940 56.287 -0.428 0.000 0.976 295 K CB -0.078 32.028 32.500 -0.656 0.000 0.765 295 K HN 0.511 nan 8.250 nan 0.000 0.474 296 F N -0.509 119.246 119.950 -0.325 0.000 2.592 296 F HA 0.089 4.615 4.527 -0.001 0.000 0.280 296 F C 0.708 176.240 175.800 -0.446 0.000 1.083 296 F CA -0.447 57.357 58.000 -0.327 0.000 1.365 296 F CB 0.561 39.395 39.000 -0.277 0.000 1.100 296 F HN -0.369 nan 8.300 nan 0.000 0.633 297 V N 4.183 123.953 119.914 -0.241 0.000 2.276 297 V HA 0.239 4.358 4.120 -0.001 0.000 0.249 297 V C 0.077 175.931 176.094 -0.400 0.000 1.160 297 V CA -0.609 61.434 62.300 -0.428 0.000 1.042 297 V CB -0.770 30.888 31.823 -0.275 0.000 1.224 297 V HN 0.056 nan 8.190 nan 0.000 0.496 298 R N 4.398 124.383 120.500 -0.859 0.000 2.560 298 R HA 0.388 4.727 4.340 -0.001 0.000 0.270 298 R C -2.554 173.687 176.300 -0.098 0.000 1.074 298 R CA -2.892 52.981 56.100 -0.378 0.000 1.140 298 R CB -0.234 29.883 30.300 -0.306 0.000 1.073 298 R HN 0.245 nan 8.270 nan 0.000 0.527 299 P HA 0.013 nan 4.420 nan 0.000 0.261 299 P C 0.646 178.048 177.300 0.170 0.000 1.183 299 P CA 1.138 64.271 63.100 0.055 0.000 0.761 299 P CB 0.329 32.044 31.700 0.025 0.000 0.785 300 G N 1.965 110.883 108.800 0.197 0.000 2.352 300 G HA2 -0.221 3.738 3.960 -0.001 0.000 0.204 300 G HA3 -0.221 3.738 3.960 -0.001 0.000 0.204 300 G C 0.013 175.077 174.900 0.274 0.000 1.004 300 G CA -0.600 44.629 45.100 0.215 0.000 0.648 300 G HN 0.450 nan 8.290 nan 0.000 0.491 301 Y N 0.664 121.020 120.300 0.095 0.000 2.607 301 Y HA 0.344 4.893 4.550 -0.001 0.000 0.348 301 Y C 0.955 176.953 175.900 0.164 0.000 1.261 301 Y CA 0.122 58.303 58.100 0.134 0.000 1.480 301 Y CB 0.884 39.433 38.460 0.148 0.000 1.358 301 Y HN 0.102 nan 8.280 nan 0.000 0.630 302 V N 3.463 123.564 119.914 0.311 0.000 2.656 302 V HA 0.350 4.469 4.120 -0.001 0.000 0.307 302 V C -0.212 176.079 176.094 0.328 0.000 1.051 302 V CA -1.325 61.128 62.300 0.255 0.000 0.893 302 V CB 1.678 33.586 31.823 0.141 0.000 0.999 302 V HN 0.667 nan 8.190 nan 0.000 0.426 303 R N 3.835 124.527 120.500 0.320 0.000 2.594 303 R HA 0.571 4.910 4.340 -0.001 0.000 0.272 303 R C -0.493 175.829 176.300 0.038 0.000 1.074 303 R CA -0.099 56.099 56.100 0.163 0.000 1.105 303 R CB 0.568 30.943 30.300 0.125 0.000 1.008 303 R HN 0.827 nan 8.270 nan 0.000 0.472 304 I N -1.015 119.516 120.570 -0.064 0.000 2.892 304 I HA 0.405 4.574 4.170 -0.001 0.000 0.306 304 I C -0.538 175.549 176.117 -0.050 0.000 1.078 304 I CA -1.195 60.090 61.300 -0.024 0.000 1.032 304 I CB 1.883 39.889 38.000 0.010 0.000 1.229 304 I HN 0.461 nan 8.210 nan 0.000 0.435 305 D N 2.629 123.019 120.400 -0.016 0.000 2.414 305 D HA 0.492 5.132 4.640 -0.001 0.000 0.242 305 D C -0.672 175.626 176.300 -0.003 0.000 1.129 305 D CA 0.566 54.560 54.000 -0.010 0.000 0.885 305 D CB 1.480 42.281 40.800 0.002 0.000 1.198 305 D HN 0.863 nan 8.370 nan 0.000 0.437 306 A N 2.370 125.193 122.820 0.006 0.000 2.555 306 A HA 0.326 4.645 4.320 -0.001 0.000 0.297 306 A C -0.266 177.343 177.584 0.042 0.000 1.060 306 A CA -0.761 51.294 52.037 0.029 0.000 0.710 306 A CB 1.030 20.058 19.000 0.047 0.000 1.282 306 A HN 0.395 nan 8.150 nan 0.000 0.399 307 T N 3.035 117.603 114.554 0.023 0.000 2.738 307 T HA 0.057 4.407 4.350 -0.001 0.000 0.277 307 T C 1.570 176.312 174.700 0.069 0.000 0.981 307 T CA 1.045 63.154 62.100 0.015 0.000 1.211 307 T CB 0.115 68.955 68.868 -0.046 0.000 0.932 307 T HN 0.741 nan 8.240 nan 0.000 0.522 308 K N 3.375 123.843 120.400 0.112 0.000 2.167 308 K HA -0.029 4.290 4.320 -0.001 0.000 0.203 308 K C 1.027 177.773 176.600 0.242 0.000 1.052 308 K CA 0.869 57.304 56.287 0.247 0.000 0.956 308 K CB 0.332 32.988 32.500 0.260 0.000 0.735 308 K HN 0.565 nan 8.250 nan 0.000 0.451 309 N N 0.924 119.686 118.700 0.102 0.000 2.697 309 N HA 0.146 4.885 4.740 -0.001 0.000 0.253 309 N C -2.229 173.224 175.510 -0.096 0.000 1.604 309 N CA -0.985 52.055 53.050 -0.016 0.000 0.772 309 N CB 1.351 39.898 38.487 0.100 0.000 1.267 309 N HN -0.055 nan 8.380 nan 0.000 0.510 310 P HA 0.121 nan 4.420 nan 0.000 0.236 310 P C -0.521 176.694 177.300 -0.141 0.000 1.177 310 P CA 0.577 63.598 63.100 -0.131 0.000 0.773 310 P CB 0.480 32.075 31.700 -0.174 0.000 0.878 311 N N -1.338 117.259 118.700 -0.172 0.000 2.494 311 N HA 0.452 5.191 4.740 -0.001 0.000 0.270 311 N C -1.119 174.271 175.510 -0.201 0.000 1.285 311 N CA -0.882 52.078 53.050 -0.151 0.000 0.812 311 N CB 1.964 40.377 38.487 -0.125 0.000 1.557 311 N HN -0.193 nan 8.380 nan 0.000 0.487 312 A N 1.289 124.024 122.820 -0.142 0.000 2.561 312 A HA 0.049 4.368 4.320 -0.001 0.000 0.251 312 A C 0.423 177.889 177.584 -0.196 0.000 1.062 312 A CA 0.670 52.624 52.037 -0.139 0.000 0.761 312 A CB -0.936 18.022 19.000 -0.070 0.000 0.986 312 A HN 1.020 nan 8.150 nan 0.000 0.510 313 N N -0.808 117.710 118.700 -0.302 0.000 2.878 313 N HA -0.159 4.580 4.740 -0.001 0.000 0.247 313 N C -0.535 174.694 175.510 -0.468 0.000 1.021 313 N CA 0.921 53.792 53.050 -0.299 0.000 0.873 313 N CB -1.532 36.914 38.487 -0.068 0.000 1.128 313 N HN 0.469 nan 8.380 nan 0.000 0.571 314 V N 1.018 120.545 119.914 -0.646 0.000 2.370 314 V HA 0.498 4.617 4.120 -0.001 0.000 0.283 314 V C -0.502 175.170 176.094 -0.704 0.000 1.023 314 V CA -0.457 61.568 62.300 -0.459 0.000 0.857 314 V CB 0.639 32.314 31.823 -0.245 0.000 0.985 314 V HN 0.078 nan 8.190 nan 0.000 0.443 315 Y N 3.050 123.283 120.300 -0.111 0.000 2.361 315 Y HA 0.732 5.281 4.550 -0.002 0.000 0.337 315 Y C -0.180 175.653 175.900 -0.111 0.000 0.965 315 Y CA -0.962 56.968 58.100 -0.283 0.000 1.091 315 Y CB 2.293 40.361 38.460 -0.653 0.000 1.182 315 Y HN 0.368 nan 8.280 nan 0.000 0.450 316 V N 2.855 122.922 119.914 0.254 0.000 2.638 316 V HA 0.751 4.870 4.120 -0.001 0.000 0.306 316 V C -0.748 175.631 176.094 0.476 0.000 1.052 316 V CA -0.808 61.711 62.300 0.365 0.000 0.885 316 V CB 1.975 33.965 31.823 0.278 0.000 0.999 316 V HN 0.805 nan 8.190 nan 0.000 0.424 317 S N 2.929 118.867 115.700 0.396 0.000 2.569 317 S HA 0.979 5.448 4.470 -0.001 0.000 0.280 317 S C -0.711 173.909 174.600 0.034 0.000 1.111 317 S CA -0.313 57.994 58.200 0.178 0.000 0.887 317 S CB 2.333 65.666 63.200 0.222 0.000 1.095 317 S HN 1.555 nan 8.310 nan 0.000 0.476 318 A N 1.379 124.020 122.820 -0.299 0.000 2.454 318 A HA 0.897 5.216 4.320 -0.001 0.000 0.302 318 A C -1.835 175.369 177.584 -0.633 0.000 1.079 318 A CA -0.822 51.070 52.037 -0.242 0.000 0.731 318 A CB 0.989 19.979 19.000 -0.016 0.000 1.299 318 A HN 0.887 nan 8.150 nan 0.000 0.413 319 Y N 0.042 120.466 120.300 0.206 0.000 2.562 319 Y HA 0.595 5.144 4.550 -0.001 0.000 0.345 319 Y C 0.006 176.031 175.900 0.207 0.000 1.045 319 Y CA -0.913 57.329 58.100 0.237 0.000 1.028 319 Y CB 2.346 41.011 38.460 0.342 0.000 1.297 319 Y HN 0.769 nan 8.280 nan 0.000 0.463 320 K N 0.522 121.087 120.400 0.276 0.000 2.371 320 K HA 0.981 5.301 4.320 -0.001 0.000 0.251 320 K C -0.827 175.639 176.600 -0.223 0.000 0.934 320 K CA -0.972 55.354 56.287 0.065 0.000 0.798 320 K CB 2.670 35.190 32.500 0.033 0.000 1.204 320 K HN 0.917 nan 8.250 nan 0.000 0.427 321 G N 0.868 109.325 108.800 -0.571 0.000 2.442 321 G HA2 0.256 4.215 3.960 -0.001 0.000 0.296 321 G HA3 0.256 4.215 3.960 -0.001 0.000 0.296 321 G C -1.063 173.406 174.900 -0.718 0.000 1.564 321 G CA -0.458 44.042 45.100 -1.001 0.000 0.828 321 G HN 0.743 nan 8.290 nan 0.000 0.571 322 D N 0.079 120.264 120.400 -0.357 0.000 2.751 322 D HA -0.226 4.413 4.640 -0.001 0.000 0.233 322 D C 0.954 177.223 176.300 -0.052 0.000 1.149 322 D CA 1.684 55.616 54.000 -0.112 0.000 0.682 322 D CB -0.765 40.050 40.800 0.026 0.000 1.068 322 D HN 0.889 nan 8.370 nan 0.000 0.429 323 N N -1.484 117.176 118.700 -0.067 0.000 2.863 323 N HA -0.224 4.516 4.740 -0.001 0.000 0.245 323 N C -0.627 174.889 175.510 0.010 0.000 1.001 323 N CA 1.764 54.803 53.050 -0.018 0.000 0.901 323 N CB -0.188 38.302 38.487 0.006 0.000 1.124 323 N HN 0.522 nan 8.380 nan 0.000 0.582 324 K N 0.042 120.447 120.400 0.010 0.000 2.281 324 K HA 0.694 5.013 4.320 -0.001 0.000 0.242 324 K C -0.504 176.151 176.600 0.091 0.000 0.971 324 K CA -0.826 55.511 56.287 0.083 0.000 0.834 324 K CB 2.487 35.092 32.500 0.175 0.000 1.181 324 K HN -0.164 nan 8.250 nan 0.000 0.435 325 V N 1.739 121.730 119.914 0.128 0.000 2.459 325 V HA 0.277 4.397 4.120 -0.001 0.000 0.295 325 V C -0.431 175.800 176.094 0.228 0.000 1.029 325 V CA -0.902 61.497 62.300 0.164 0.000 0.874 325 V CB 1.779 33.678 31.823 0.126 0.000 0.985 325 V HN 0.466 nan 8.190 nan 0.000 0.438 326 V N 6.418 126.521 119.914 0.315 0.000 2.417 326 V HA 0.550 4.669 4.120 -0.001 0.000 0.291 326 V C -0.304 175.986 176.094 0.328 0.000 1.024 326 V CA -0.386 62.109 62.300 0.325 0.000 0.861 326 V CB 1.758 33.810 31.823 0.382 0.000 0.985 326 V HN 0.677 nan 8.190 nan 0.000 0.436 327 I N 4.942 125.661 120.570 0.249 0.000 2.436 327 I HA 0.485 4.654 4.170 -0.001 0.000 0.289 327 I C -0.769 175.464 176.117 0.194 0.000 1.010 327 I CA -0.864 60.585 61.300 0.248 0.000 1.098 327 I CB 2.208 40.327 38.000 0.198 0.000 1.266 327 I HN 0.249 nan 8.210 nan 0.000 0.434 328 V N 5.409 125.427 119.914 0.174 0.000 2.347 328 V HA 0.631 4.751 4.120 -0.001 0.000 0.280 328 V C 0.248 176.435 176.094 0.155 0.000 1.021 328 V CA -0.487 61.818 62.300 0.009 0.000 0.847 328 V CB 1.324 32.953 31.823 -0.322 0.000 0.990 328 V HN 0.816 nan 8.190 nan 0.000 0.444 329 A N 6.809 129.712 122.820 0.140 0.000 2.291 329 A HA 0.849 5.168 4.320 -0.001 0.000 0.311 329 A C -0.645 177.007 177.584 0.112 0.000 1.224 329 A CA -0.420 51.756 52.037 0.231 0.000 0.821 329 A CB 0.424 19.702 19.000 0.463 0.000 1.172 329 A HN 0.791 nan 8.150 nan 0.000 0.494 330 I N 2.818 123.458 120.570 0.115 0.000 2.339 330 I HA 0.237 4.406 4.170 -0.001 0.000 0.290 330 I C -0.105 176.056 176.117 0.073 0.000 0.994 330 I CA -0.561 60.792 61.300 0.089 0.000 1.191 330 I CB 1.572 39.655 38.000 0.138 0.000 1.343 330 I HN 0.603 nan 8.210 nan 0.000 0.458 331 N N 6.547 125.278 118.700 0.051 0.000 2.546 331 N HA 0.201 4.940 4.740 -0.001 0.000 0.238 331 N C 0.105 175.637 175.510 0.036 0.000 0.984 331 N CA -0.190 52.873 53.050 0.022 0.000 0.935 331 N CB 0.988 39.479 38.487 0.008 0.000 1.122 331 N HN 0.487 nan 8.380 nan 0.000 0.510 332 K N 0.689 121.110 120.400 0.035 0.000 2.387 332 K HA 0.086 4.405 4.320 -0.001 0.000 0.198 332 K C 0.464 177.078 176.600 0.024 0.000 1.022 332 K CA -0.118 56.193 56.287 0.040 0.000 1.128 332 K CB 0.239 32.803 32.500 0.106 0.000 0.853 332 K HN 0.632 nan 8.250 nan 0.000 0.523 333 S N -0.357 115.350 115.700 0.013 0.000 2.707 333 S HA 0.217 4.686 4.470 -0.001 0.000 0.276 333 S C 0.617 175.236 174.600 0.032 0.000 1.179 333 S CA -0.730 57.478 58.200 0.014 0.000 0.992 333 S CB 0.952 64.150 63.200 -0.004 0.000 1.030 333 S HN 0.020 nan 8.310 nan 0.000 0.554 334 N N 0.525 119.246 118.700 0.035 0.000 2.313 334 N HA 0.153 4.892 4.740 -0.001 0.000 0.207 334 N C -0.426 175.114 175.510 0.051 0.000 1.141 334 N CA 0.249 53.329 53.050 0.049 0.000 0.830 334 N CB 0.482 38.996 38.487 0.044 0.000 1.008 334 N HN 0.766 nan 8.380 nan 0.000 0.481 335 T N -1.453 113.127 114.554 0.043 0.000 2.921 335 T HA 0.518 4.867 4.350 -0.001 0.000 0.297 335 T C 0.004 174.730 174.700 0.043 0.000 1.013 335 T CA -0.706 61.424 62.100 0.049 0.000 0.990 335 T CB 1.243 70.135 68.868 0.039 0.000 1.023 335 T HN 0.081 nan 8.240 nan 0.000 0.447 336 G N 2.479 111.325 108.800 0.077 0.000 2.380 336 G HA2 0.496 4.455 3.960 -0.001 0.000 0.242 336 G HA3 0.496 4.455 3.960 -0.001 0.000 0.242 336 G C 0.103 175.016 174.900 0.022 0.000 1.298 336 G CA 0.093 45.203 45.100 0.016 0.000 0.878 336 G HN 1.312 nan 8.290 nan 0.000 0.542 337 V N 1.096 120.949 119.914 -0.101 0.000 2.769 337 V HA 0.589 4.708 4.120 -0.001 0.000 0.312 337 V C -0.583 175.550 176.094 0.064 0.000 1.061 337 V CA -1.570 60.736 62.300 0.010 0.000 0.931 337 V CB 2.123 33.942 31.823 -0.008 0.000 1.010 337 V HN 0.616 nan 8.190 nan 0.000 0.433 338 N N 3.653 122.468 118.700 0.190 0.000 2.419 338 N HA 0.406 5.145 4.740 -0.001 0.000 0.264 338 N C -0.835 174.835 175.510 0.267 0.000 1.031 338 N CA -0.135 53.099 53.050 0.307 0.000 0.951 338 N CB 1.721 40.401 38.487 0.323 0.000 1.101 338 N HN 0.809 nan 8.380 nan 0.000 0.488 339 Q N 1.437 121.348 119.800 0.184 0.000 2.337 339 Q HA 0.335 4.674 4.340 -0.001 0.000 0.266 339 Q C -1.212 174.442 176.000 -0.577 0.000 1.023 339 Q CA -0.701 54.968 55.803 -0.223 0.000 0.829 339 Q CB 1.134 29.665 28.738 -0.346 0.000 1.306 339 Q HN 0.434 nan 8.270 nan 0.000 0.449 340 N N 2.926 120.966 118.700 -1.099 0.000 2.437 340 N HA 0.358 5.097 4.740 -0.001 0.000 0.259 340 N C -1.770 173.024 175.510 -1.193 0.000 0.983 340 N CA -0.170 51.970 53.050 -1.516 0.000 0.937 340 N CB 0.354 37.566 38.487 -2.124 0.000 1.122 340 N HN 0.396 nan 8.380 nan 0.000 0.499 341 F N 2.832 122.198 119.950 -0.974 0.000 2.385 341 F HA 0.367 4.893 4.527 -0.001 0.000 0.360 341 F C 0.031 175.519 175.800 -0.520 0.000 1.122 341 F CA -0.852 56.657 58.000 -0.819 0.000 1.090 341 F CB 1.213 39.438 39.000 -1.293 0.000 1.150 341 F HN 0.057 nan 8.300 nan 0.000 0.472 342 V N 5.475 125.283 119.914 -0.176 0.000 2.347 342 V HA 0.288 4.408 4.120 -0.001 0.000 0.280 342 V C -0.262 175.840 176.094 0.013 0.000 1.021 342 V CA -0.786 61.476 62.300 -0.062 0.000 0.847 342 V CB 1.216 32.969 31.823 -0.117 0.000 0.990 342 V HN 0.360 nan 8.190 nan 0.000 0.444 343 L N 5.502 126.768 121.223 0.071 0.000 2.278 343 L HA 0.464 4.803 4.340 -0.001 0.000 0.287 343 L C 0.333 177.233 176.870 0.050 0.000 1.072 343 L CA 0.350 55.235 54.840 0.074 0.000 0.819 343 L CB 0.492 42.612 42.059 0.101 0.000 1.176 343 L HN 0.711 nan 8.230 nan 0.000 0.435 344 Q N 2.273 122.093 119.800 0.034 0.000 2.214 344 Q HA 0.272 4.611 4.340 -0.001 0.000 0.251 344 Q C 0.124 176.140 176.000 0.027 0.000 0.936 344 Q CA -0.584 55.234 55.803 0.025 0.000 0.894 344 Q CB 0.989 29.735 28.738 0.013 0.000 1.252 344 Q HN 0.573 nan 8.270 nan 0.000 0.448 345 N N -0.413 118.301 118.700 0.023 0.000 2.710 345 N HA -0.220 4.520 4.740 -0.001 0.000 0.249 345 N C -0.701 174.824 175.510 0.025 0.000 1.059 345 N CA 0.661 53.724 53.050 0.021 0.000 0.720 345 N CB -0.747 37.751 38.487 0.018 0.000 0.983 345 N HN 0.737 nan 8.380 nan 0.000 0.544 346 G N -1.448 107.370 108.800 0.030 0.000 2.596 346 G HA2 0.538 4.497 3.960 -0.001 0.000 0.296 346 G HA3 0.538 4.497 3.960 -0.001 0.000 0.296 346 G C -1.187 173.736 174.900 0.038 0.000 1.513 346 G CA -0.165 44.955 45.100 0.033 0.000 0.851 346 G HN 0.394 nan 8.290 nan 0.000 0.548 347 S N -0.506 115.214 115.700 0.033 0.000 2.542 347 S HA 0.970 5.439 4.470 -0.001 0.000 0.293 347 S C 0.051 174.667 174.600 0.028 0.000 1.089 347 S CA -0.083 58.136 58.200 0.032 0.000 0.961 347 S CB 2.205 65.420 63.200 0.025 0.000 1.062 347 S HN 2.175 nan 8.310 nan 0.000 0.483 348 A N 1.152 123.987 122.820 0.025 0.000 2.507 348 A HA 0.941 5.260 4.320 -0.001 0.000 0.284 348 A C 0.416 177.996 177.584 -0.007 0.000 1.281 348 A CA -0.133 51.910 52.037 0.010 0.000 0.744 348 A CB 0.797 19.804 19.000 0.011 0.000 1.332 348 A HN 1.526 nan 8.150 nan 0.000 0.454 349 S N -0.476 115.208 115.700 -0.026 0.000 4.238 349 S HA 0.251 4.720 4.470 -0.001 0.000 0.167 349 S C 0.231 174.791 174.600 -0.066 0.000 0.921 349 S CA 0.487 58.667 58.200 -0.034 0.000 1.128 349 S CB -0.666 62.523 63.200 -0.018 0.000 1.636 349 S HN 0.987 nan 8.310 nan 0.000 0.753 350 N N 0.389 119.051 118.700 -0.064 0.000 2.487 350 N HA 0.557 5.296 4.740 -0.001 0.000 0.292 350 N C -1.499 173.932 175.510 -0.131 0.000 1.108 350 N CA -0.483 52.517 53.050 -0.085 0.000 0.956 350 N CB 1.874 40.333 38.487 -0.046 0.000 1.176 350 N HN 0.325 nan 8.380 nan 0.000 0.484 351 V N 1.998 121.798 119.914 -0.189 0.000 2.483 351 V HA 0.431 4.551 4.120 -0.001 0.000 0.297 351 V C -0.339 175.685 176.094 -0.117 0.000 1.027 351 V CA -0.754 61.410 62.300 -0.227 0.000 0.855 351 V CB 1.143 32.625 31.823 -0.568 0.000 0.995 351 V HN 0.788 nan 8.190 nan 0.000 0.424 352 S N 4.735 120.408 115.700 -0.044 0.000 2.687 352 S HA 0.861 5.330 4.470 -0.001 0.000 0.283 352 S C -0.216 174.319 174.600 -0.109 0.000 1.170 352 S CA -0.860 57.264 58.200 -0.127 0.000 1.008 352 S CB 1.447 64.579 63.200 -0.113 0.000 1.026 352 S HN 0.903 nan 8.310 nan 0.000 0.541 353 R N 0.005 120.252 120.500 -0.422 0.000 2.629 353 R HA 0.473 4.813 4.340 -0.001 0.000 0.266 353 R C -2.072 173.918 176.300 -0.516 0.000 1.051 353 R CA -0.890 55.021 56.100 -0.315 0.000 0.895 353 R CB 1.050 31.168 30.300 -0.303 0.000 1.246 353 R HN 0.593 nan 8.270 nan 0.000 0.459 354 W N 2.342 123.513 121.300 -0.215 0.000 2.844 354 W HA 0.563 5.222 4.660 -0.002 0.000 0.340 354 W C -0.832 175.643 176.519 -0.072 0.000 1.093 354 W CA -1.068 56.204 57.345 -0.122 0.000 1.212 354 W CB 2.207 31.613 29.460 -0.089 0.000 1.422 354 W HN 0.333 nan 8.180 nan 0.000 0.515 355 I N 1.185 121.867 120.570 0.186 0.000 2.608 355 I HA 0.400 4.570 4.170 -0.001 0.000 0.295 355 I C -0.064 176.147 176.117 0.155 0.000 1.049 355 I CA -0.357 61.028 61.300 0.142 0.000 1.063 355 I CB 2.363 40.375 38.000 0.019 0.000 1.248 355 I HN 0.060 nan 8.210 nan 0.000 0.424 356 T N 3.778 118.404 114.554 0.121 0.000 2.824 356 T HA 0.750 5.100 4.350 -0.001 0.000 0.282 356 T C -0.431 174.204 174.700 -0.109 0.000 0.993 356 T CA -0.685 61.419 62.100 0.005 0.000 0.967 356 T CB 1.419 70.385 68.868 0.163 0.000 0.960 356 T HN 0.756 nan 8.240 nan 0.000 0.441 357 S N 0.736 116.179 115.700 -0.428 0.000 2.903 357 S HA 0.498 4.967 4.470 -0.001 0.000 0.314 357 S C 1.564 175.343 174.600 -1.369 0.000 1.177 357 S CA -0.163 57.683 58.200 -0.590 0.000 0.859 357 S CB 0.716 63.785 63.200 -0.218 0.000 1.265 357 S HN 0.596 nan 8.310 nan 0.000 0.584 358 S N 1.181 116.204 115.700 -1.129 0.000 2.400 358 S HA -0.113 4.356 4.470 -0.001 0.000 0.232 358 S C 1.501 175.773 174.600 -0.547 0.000 1.025 358 S CA 1.521 59.132 58.200 -0.981 0.000 0.993 358 S CB -0.964 62.053 63.200 -0.305 0.000 0.808 358 S HN 1.140 nan 8.310 nan 0.000 0.478 359 S N 0.212 115.672 115.700 -0.400 0.000 2.578 359 S HA 0.389 4.858 4.470 -0.001 0.000 0.228 359 S C 0.441 174.902 174.600 -0.232 0.000 1.022 359 S CA -0.086 57.969 58.200 -0.242 0.000 0.967 359 S CB 0.190 63.300 63.200 -0.151 0.000 0.914 359 S HN 0.697 nan 8.310 nan 0.000 0.515 360 S N 1.445 116.966 115.700 -0.298 0.000 2.546 360 S HA 0.686 5.156 4.470 -0.001 0.000 0.274 360 S C -1.732 172.666 174.600 -0.336 0.000 1.121 360 S CA -0.899 57.150 58.200 -0.251 0.000 0.887 360 S CB 1.305 64.404 63.200 -0.168 0.000 1.094 360 S HN 0.093 nan 8.310 nan 0.000 0.474 361 N N 1.623 120.096 118.700 -0.377 0.000 2.407 361 N HA 0.405 5.144 4.740 -0.001 0.000 0.277 361 N C -0.274 175.013 175.510 -0.372 0.000 0.995 361 N CA -0.731 51.930 53.050 -0.647 0.000 0.903 361 N CB 1.206 38.887 38.487 -1.343 0.000 1.218 361 N HN 0.852 nan 8.380 nan 0.000 0.487 362 L N 0.538 121.681 121.223 -0.133 0.000 3.965 362 L HA -0.290 4.049 4.340 -0.001 0.000 0.476 362 L C 0.270 177.283 176.870 0.239 0.000 1.201 362 L CA 0.713 55.614 54.840 0.101 0.000 0.710 362 L CB -0.780 41.331 42.059 0.088 0.000 1.509 362 L HN 0.641 nan 8.230 nan 0.000 0.815 363 Q N 2.013 121.906 119.800 0.155 0.000 2.290 363 Q HA 0.426 4.765 4.340 -0.001 0.000 0.259 363 Q C -2.278 173.715 176.000 -0.012 0.000 0.941 363 Q CA -1.942 53.910 55.803 0.082 0.000 0.912 363 Q CB 1.736 30.461 28.738 -0.022 0.000 1.244 363 Q HN 0.035 nan 8.270 nan 0.000 0.441 364 P HA 0.018 nan 4.420 nan 0.000 0.263 364 P C -0.409 176.705 177.300 -0.310 0.000 1.195 364 P CA 0.272 63.061 63.100 -0.517 0.000 0.762 364 P CB 0.760 32.219 31.700 -0.402 0.000 0.799 365 G N 2.201 110.798 108.800 -0.337 0.000 2.568 365 G HA2 0.526 4.485 3.960 -0.001 0.000 0.293 365 G HA3 0.526 4.485 3.960 -0.001 0.000 0.293 365 G C -0.471 174.325 174.900 -0.174 0.000 1.347 365 G CA -0.484 44.508 45.100 -0.180 0.000 1.039 365 G HN 0.506 nan 8.290 nan 0.000 0.523 366 T N -0.694 113.810 114.554 -0.084 0.000 2.897 366 T HA 0.289 4.638 4.350 -0.001 0.000 0.294 366 T C 0.317 174.978 174.700 -0.065 0.000 1.004 366 T CA -0.745 61.315 62.100 -0.067 0.000 1.106 366 T CB 0.866 69.721 68.868 -0.021 0.000 0.949 366 T HN 0.306 nan 8.240 nan 0.000 0.520 367 N N 1.431 120.083 118.700 -0.080 0.000 2.416 367 N HA 0.404 5.143 4.740 -0.001 0.000 0.246 367 N C -0.462 175.027 175.510 -0.035 0.000 1.260 367 N CA -0.204 52.800 53.050 -0.076 0.000 0.897 367 N CB 0.044 38.485 38.487 -0.077 0.000 1.110 367 N HN 0.609 nan 8.380 nan 0.000 0.439 368 L N -0.095 121.094 121.223 -0.056 0.000 2.350 368 L HA 0.579 4.918 4.340 -0.001 0.000 0.260 368 L C -0.259 176.552 176.870 -0.098 0.000 1.015 368 L CA -0.864 53.954 54.840 -0.037 0.000 0.821 368 L CB 2.288 44.347 42.059 0.001 0.000 1.370 368 L HN 0.384 nan 8.230 nan 0.000 0.416 369 T N -0.141 114.386 114.554 -0.046 0.000 2.887 369 T HA 0.509 4.858 4.350 -0.001 0.000 0.288 369 T C -0.423 174.258 174.700 -0.032 0.000 1.021 369 T CA -0.611 61.455 62.100 -0.056 0.000 1.000 369 T CB 2.315 71.169 68.868 -0.024 0.000 1.034 369 T HN 0.183 nan 8.240 nan 0.000 0.467 370 V N 2.820 122.702 119.914 -0.053 0.000 2.488 370 V HA 0.266 4.385 4.120 -0.001 0.000 0.277 370 V C 0.336 176.398 176.094 -0.053 0.000 1.046 370 V CA -0.447 61.842 62.300 -0.020 0.000 0.986 370 V CB 0.933 32.750 31.823 -0.010 0.000 0.989 370 V HN 1.037 nan 8.190 nan 0.000 0.475 371 S N 4.719 120.331 115.700 -0.148 0.000 2.543 371 S HA 0.608 5.078 4.470 -0.001 0.000 0.299 371 S C 1.024 175.482 174.600 -0.237 0.000 1.125 371 S CA 0.131 58.210 58.200 -0.201 0.000 1.098 371 S CB 0.685 63.731 63.200 -0.258 0.000 1.063 371 S HN 1.439 nan 8.310 nan 0.000 0.493 372 G N 4.433 113.187 108.800 -0.075 0.000 2.687 372 G HA2 -0.372 3.587 3.960 -0.001 0.000 0.303 372 G HA3 -0.372 3.587 3.960 -0.001 0.000 0.303 372 G C 0.241 175.148 174.900 0.012 0.000 1.209 372 G CA 0.475 45.570 45.100 -0.008 0.000 0.968 372 G HN 0.847 nan 8.290 nan 0.000 0.549 373 N N 1.194 119.932 118.700 0.063 0.000 2.282 373 N HA 0.470 5.209 4.740 -0.001 0.000 0.240 373 N C 0.050 175.657 175.510 0.163 0.000 1.182 373 N CA 0.786 53.895 53.050 0.098 0.000 0.874 373 N CB 0.254 38.798 38.487 0.095 0.000 1.126 373 N HN 1.291 nan 8.380 nan 0.000 0.516 374 H N -2.109 117.010 119.070 0.082 0.000 2.960 374 H HA 0.707 5.262 4.556 -0.001 0.000 0.323 374 H C -1.435 174.010 175.328 0.195 0.000 1.326 374 H CA -1.542 54.534 56.048 0.046 0.000 1.124 374 H CB 0.976 30.674 29.762 -0.108 0.000 1.853 374 H HN -0.021 nan 8.280 nan 0.000 0.536 375 F N -1.893 118.103 119.950 0.077 0.000 2.672 375 F HA 0.536 5.062 4.527 -0.001 0.000 0.311 375 F C -2.206 173.657 175.800 0.105 0.000 1.113 375 F CA -1.532 56.519 58.000 0.085 0.000 0.996 375 F CB 0.877 39.879 39.000 0.003 0.000 1.286 375 F HN 0.581 nan 8.300 nan 0.000 0.441 376 W N 2.558 124.007 121.300 0.249 0.000 2.376 376 W HA 0.791 5.450 4.660 -0.002 0.000 0.322 376 W C -0.300 176.389 176.519 0.283 0.000 1.160 376 W CA -0.357 57.083 57.345 0.158 0.000 1.218 376 W CB 1.979 31.523 29.460 0.139 0.000 1.205 376 W HN 0.876 nan 8.180 nan 0.000 0.559 377 A N 1.778 124.902 122.820 0.507 0.000 2.515 377 A HA 0.468 4.787 4.320 -0.001 0.000 0.298 377 A C -1.969 175.915 177.584 0.500 0.000 1.059 377 A CA -0.804 51.550 52.037 0.527 0.000 0.698 377 A CB 1.083 20.425 19.000 0.570 0.000 1.289 377 A HN 0.690 nan 8.150 nan 0.000 0.404 378 H N 1.514 120.789 119.070 0.341 0.000 2.562 378 H HA 0.603 5.158 4.556 -0.002 0.000 0.314 378 H C -1.010 174.473 175.328 0.259 0.000 1.079 378 H CA -0.279 55.921 56.048 0.253 0.000 1.349 378 H CB 0.539 30.405 29.762 0.173 0.000 1.432 378 H HN 0.468 nan 8.280 nan 0.000 0.479 379 L N 8.657 129.734 121.223 -0.243 0.000 2.272 379 L HA 0.339 4.679 4.340 -0.001 0.000 0.284 379 L C -2.183 174.465 176.870 -0.370 0.000 1.045 379 L CA -2.203 52.542 54.840 -0.157 0.000 0.842 379 L CB 0.960 43.032 42.059 0.022 0.000 1.224 379 L HN 0.575 nan 8.230 nan 0.000 0.430 380 P HA -0.065 nan 4.420 nan 0.000 0.267 380 P C -0.149 177.145 177.300 -0.011 0.000 1.195 380 P CA -0.045 63.012 63.100 -0.071 0.000 0.773 380 P CB 0.575 32.311 31.700 0.059 0.000 0.837 381 A N 2.696 125.546 122.820 0.051 0.000 2.462 381 A HA 0.086 4.405 4.320 -0.001 0.000 0.243 381 A C 0.380 178.045 177.584 0.134 0.000 1.076 381 A CA -0.084 51.998 52.037 0.075 0.000 0.773 381 A CB -0.511 18.542 19.000 0.088 0.000 1.010 381 A HN 0.637 nan 8.150 nan 0.000 0.493 382 Q N -0.460 119.425 119.800 0.140 0.000 2.443 382 Q HA -0.174 4.165 4.340 -0.001 0.000 0.337 382 Q C 0.038 176.267 176.000 0.383 0.000 1.401 382 Q CA 1.330 57.269 55.803 0.226 0.000 0.943 382 Q CB -2.329 26.609 28.738 0.334 0.000 1.177 382 Q HN 1.329 nan 8.270 nan 0.000 0.394 383 S N -2.532 113.307 115.700 0.232 0.000 2.569 383 S HA 0.796 5.265 4.470 -0.001 0.000 0.280 383 S C -0.637 174.027 174.600 0.107 0.000 1.111 383 S CA -0.610 57.726 58.200 0.226 0.000 0.887 383 S CB 3.239 66.506 63.200 0.111 0.000 1.095 383 S HN 0.312 nan 8.310 nan 0.000 0.476 384 V N 1.907 121.835 119.914 0.023 0.000 2.495 384 V HA 0.758 4.878 4.120 -0.001 0.000 0.298 384 V C -0.876 175.035 176.094 -0.304 0.000 1.031 384 V CA 0.068 62.248 62.300 -0.201 0.000 0.871 384 V CB 1.662 33.261 31.823 -0.374 0.000 0.988 384 V HN 1.149 nan 8.190 nan 0.000 0.432 385 T N 4.424 118.851 114.554 -0.211 0.000 2.856 385 T HA 0.504 4.853 4.350 -0.001 0.000 0.283 385 T C -0.410 174.129 174.700 -0.269 0.000 1.008 385 T CA -0.365 61.593 62.100 -0.235 0.000 0.997 385 T CB 1.565 70.166 68.868 -0.444 0.000 0.992 385 T HN 0.714 nan 8.240 nan 0.000 0.454 386 T N 3.328 117.720 114.554 -0.270 0.000 2.788 386 T HA 0.490 4.839 4.350 -0.001 0.000 0.296 386 T C -0.559 173.863 174.700 -0.463 0.000 1.009 386 T CA -0.450 61.371 62.100 -0.464 0.000 0.949 386 T CB -0.129 68.148 68.868 -0.985 0.000 0.946 386 T HN 0.322 nan 8.240 nan 0.000 0.453 387 F N 2.101 121.990 119.950 -0.103 0.000 2.410 387 F HA 0.461 4.988 4.527 -0.001 0.000 0.348 387 F C 0.417 176.218 175.800 0.002 0.000 1.106 387 F CA -0.942 57.023 58.000 -0.058 0.000 1.163 387 F CB 0.816 39.751 39.000 -0.109 0.000 1.129 387 F HN 0.155 nan 8.300 nan 0.000 0.516 388 V N 4.806 124.876 119.914 0.258 0.000 2.357 388 V HA 0.362 4.481 4.120 -0.001 0.000 0.284 388 V C -0.448 175.732 176.094 0.144 0.000 1.018 388 V CA -0.763 61.691 62.300 0.256 0.000 0.841 388 V CB 1.452 33.513 31.823 0.396 0.000 0.991 388 V HN 0.500 nan 8.190 nan 0.000 0.437 389 V N 4.905 124.881 119.914 0.103 0.000 2.370 389 V HA 0.360 4.480 4.120 -0.001 0.000 0.283 389 V C 0.094 176.215 176.094 0.045 0.000 1.023 389 V CA -0.845 61.462 62.300 0.013 0.000 0.857 389 V CB 1.457 33.282 31.823 0.002 0.000 0.985 389 V HN 0.914 nan 8.190 nan 0.000 0.443 390 N N 4.732 123.445 118.700 0.021 0.000 2.422 390 N HA 0.405 5.144 4.740 -0.001 0.000 0.264 390 N C 0.104 175.624 175.510 0.017 0.000 1.063 390 N CA -0.546 52.522 53.050 0.030 0.000 0.959 390 N CB 0.943 39.446 38.487 0.026 0.000 1.087 390 N HN 0.584 nan 8.380 nan 0.000 0.483 391 R N 0.000 120.515 120.500 0.025 0.000 2.786 391 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 391 R CA 0.000 56.112 56.100 0.020 0.000 0.921 391 R CB 0.000 30.313 30.300 0.022 0.000 0.687 391 R HN 0.000 nan 8.270 nan 0.000 0.535