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 1beu_1_A DATA FIRST_RESID 1 DATA SEQUENCE MERYENLFAQ LNDRREGAFV PFVTLGDPGI EQSLKIIDTL IDAGADALEL DATA SEQUENCE GVPFSDPLAN GPTIQNANLR AFAAGVTPAQ CFEMLALIRE KHPTIPIGLL DATA SEQUENCE MYANLVFNNG IDAFYARCEQ VGVDSVLVAD VPVEESAPFR QAALRHNIAP DATA SEQUENCE IFICPPNADD DLLRQVASYG RGYTYLXXXX XXXXXXXXXX XPLHHLIEKL DATA SEQUENCE KEYHAAPALQ GFGISSPEQV SAAVRAGAAG AISGSAIVKI IEKNLASPKQ DATA SEQUENCE MLAELRSFVS AMKAASRA 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.460 176.300 0.267 0.000 1.140 1 M CA 0.000 55.467 55.300 0.279 0.000 0.988 1 M CB 0.000 32.702 32.600 0.170 0.000 1.302 2 E N 0.735 121.030 120.200 0.157 0.000 2.268 2 E HA 0.062 4.412 4.350 0.000 0.000 0.195 2 E C 1.770 178.419 176.600 0.081 0.000 0.995 2 E CA 1.236 57.709 56.400 0.121 0.000 0.836 2 E CB -0.087 29.660 29.700 0.078 0.000 0.763 2 E HN 0.394 nan 8.360 nan 0.000 0.491 3 R N -0.944 119.566 120.500 0.016 0.000 2.120 3 R HA -0.148 4.192 4.340 0.000 0.000 0.234 3 R C 1.693 177.899 176.300 -0.156 0.000 1.123 3 R CA 1.135 57.172 56.100 -0.104 0.000 0.975 3 R CB -0.264 29.915 30.300 -0.203 0.000 0.866 3 R HN 0.307 nan 8.270 nan 0.000 0.446 4 Y N 0.879 121.191 120.300 0.021 0.000 2.220 4 Y HA -0.179 4.372 4.550 0.000 0.000 0.291 4 Y C 2.510 178.469 175.900 0.098 0.000 1.129 4 Y CA 1.316 59.419 58.100 0.006 0.000 1.161 4 Y CB -0.374 38.212 38.460 0.211 0.000 0.997 4 Y HN 0.151 nan 8.280 nan 0.000 0.522 5 E N 0.418 120.799 120.200 0.302 0.000 2.033 5 E HA -0.277 4.073 4.350 0.000 0.000 0.199 5 E C 1.719 178.418 176.600 0.165 0.000 1.011 5 E CA 1.782 58.330 56.400 0.247 0.000 0.815 5 E CB -0.125 29.675 29.700 0.167 0.000 0.755 5 E HN 0.432 nan 8.360 nan 0.000 0.451 6 N N 0.864 119.611 118.700 0.079 0.000 2.084 6 N HA -0.184 4.556 4.740 0.000 0.000 0.190 6 N C 2.005 177.514 175.510 -0.002 0.000 1.030 6 N CA 1.096 54.165 53.050 0.032 0.000 0.849 6 N CB -0.680 37.806 38.487 -0.001 0.000 1.012 6 N HN 0.214 nan 8.380 nan 0.000 0.423 7 L N 0.326 121.496 121.223 -0.088 0.000 1.989 7 L HA -0.077 4.263 4.340 0.000 0.000 0.211 7 L C 1.859 178.655 176.870 -0.123 0.000 1.071 7 L CA 1.586 56.315 54.840 -0.186 0.000 0.749 7 L CB -0.771 41.053 42.059 -0.392 0.000 0.890 7 L HN -0.070 nan 8.230 nan 0.000 0.431 8 F N 0.021 120.009 119.950 0.063 0.000 2.216 8 F HA -0.100 4.428 4.527 0.001 0.000 0.300 8 F C 2.478 178.303 175.800 0.041 0.000 1.085 8 F CA 0.987 59.022 58.000 0.059 0.000 1.326 8 F CB -1.378 37.672 39.000 0.084 0.000 1.027 8 F HN 0.232 nan 8.300 nan 0.000 0.497 9 A N -0.584 122.358 122.820 0.203 0.000 1.872 9 A HA -0.194 4.126 4.320 0.000 0.000 0.214 9 A C 2.113 179.746 177.584 0.082 0.000 1.187 9 A CA 1.389 53.500 52.037 0.123 0.000 0.614 9 A CB -0.753 18.302 19.000 0.092 0.000 0.826 9 A HN 0.297 nan 8.150 nan 0.000 0.442 10 Q N -0.063 119.770 119.800 0.056 0.000 2.002 10 Q HA -0.108 4.232 4.340 0.000 0.000 0.204 10 Q C 2.047 178.071 176.000 0.039 0.000 0.988 10 Q CA 1.793 57.614 55.803 0.030 0.000 0.843 10 Q CB -0.506 28.234 28.738 0.002 0.000 0.908 10 Q HN 0.668 nan 8.270 nan 0.000 0.420 11 L N 0.371 121.625 121.223 0.051 0.000 2.081 11 L HA -0.276 4.065 4.340 0.000 0.000 0.212 11 L C 2.144 179.058 176.870 0.074 0.000 1.080 11 L CA 1.375 56.254 54.840 0.065 0.000 0.754 11 L CB -0.499 41.623 42.059 0.105 0.000 0.893 11 L HN 0.348 nan 8.230 nan 0.000 0.433 12 N N -0.111 118.644 118.700 0.091 0.000 2.142 12 N HA -0.188 4.552 4.740 0.000 0.000 0.186 12 N C 1.432 176.969 175.510 0.045 0.000 1.023 12 N CA 1.377 54.469 53.050 0.070 0.000 0.852 12 N CB -0.009 38.522 38.487 0.074 0.000 0.998 12 N HN 0.222 nan 8.380 nan 0.000 0.424 13 D N -0.131 120.293 120.400 0.041 0.000 2.117 13 D HA -0.108 4.532 4.640 0.000 0.000 0.197 13 D C 1.598 177.912 176.300 0.023 0.000 0.987 13 D CA 0.999 55.016 54.000 0.028 0.000 0.829 13 D CB -0.189 40.626 40.800 0.024 0.000 0.961 13 D HN 0.245 nan 8.370 nan 0.000 0.460 14 R N -0.051 120.464 120.500 0.024 0.000 2.313 14 R HA 0.225 4.565 4.340 0.000 0.000 0.199 14 R C 0.180 176.492 176.300 0.020 0.000 0.958 14 R CA -0.051 56.060 56.100 0.018 0.000 1.047 14 R CB 0.053 30.363 30.300 0.016 0.000 0.955 14 R HN 0.043 nan 8.270 nan 0.000 0.481 15 R N 0.974 121.489 120.500 0.026 0.000 3.422 15 R HA -0.205 4.135 4.340 0.000 0.000 0.267 15 R C -0.908 175.407 176.300 0.026 0.000 1.074 15 R CA 1.307 57.422 56.100 0.025 0.000 0.718 15 R CB -1.977 28.332 30.300 0.016 0.000 1.157 15 R HN 0.538 nan 8.270 nan 0.000 0.440 16 E N -0.833 119.388 120.200 0.036 0.000 2.369 16 E HA 0.667 5.017 4.350 0.000 0.000 0.270 16 E C 0.144 176.780 176.600 0.060 0.000 0.909 16 E CA -0.825 55.596 56.400 0.036 0.000 0.775 16 E CB 1.747 31.461 29.700 0.025 0.000 1.270 16 E HN 0.121 nan 8.360 nan 0.000 0.445 17 G N 0.086 108.921 108.800 0.059 0.000 2.502 17 G HA2 0.529 4.489 3.960 0.000 0.000 0.305 17 G HA3 0.529 4.489 3.960 0.000 0.000 0.305 17 G C -0.726 174.233 174.900 0.098 0.000 1.190 17 G CA -0.543 44.609 45.100 0.087 0.000 0.933 17 G HN 0.612 nan 8.290 nan 0.000 0.503 18 A N -0.139 122.758 122.820 0.129 0.000 2.301 18 A HA 0.607 4.927 4.320 0.000 0.000 0.298 18 A C -1.166 176.480 177.584 0.104 0.000 1.185 18 A CA -0.500 51.587 52.037 0.084 0.000 0.830 18 A CB 0.620 19.655 19.000 0.058 0.000 1.112 18 A HN 0.727 nan 8.150 nan 0.000 0.508 19 F N 3.758 123.676 119.950 -0.052 0.000 2.388 19 F HA 0.572 5.099 4.527 0.000 0.000 0.358 19 F C -0.816 174.948 175.800 -0.060 0.000 1.122 19 F CA -1.072 56.892 58.000 -0.060 0.000 1.056 19 F CB 1.541 40.496 39.000 -0.075 0.000 1.155 19 F HN 0.245 nan 8.300 nan 0.000 0.461 20 V N 8.879 128.311 119.914 -0.803 0.000 2.376 20 V HA 0.410 4.531 4.120 0.000 0.000 0.287 20 V C -2.235 173.435 176.094 -0.706 0.000 1.015 20 V CA -1.568 60.348 62.300 -0.640 0.000 0.834 20 V CB 1.378 32.994 31.823 -0.345 0.000 1.001 20 V HN 0.619 nan 8.190 nan 0.000 0.428 21 P HA 0.387 nan 4.420 nan 0.000 0.284 21 P C -1.133 176.145 177.300 -0.038 0.000 1.258 21 P CA -0.451 62.484 63.100 -0.274 0.000 0.824 21 P CB 1.635 33.248 31.700 -0.145 0.000 1.038 22 F N 3.164 123.088 119.950 -0.044 0.000 2.508 22 F HA 0.645 5.172 4.527 0.000 0.000 0.325 22 F C -1.342 174.464 175.800 0.010 0.000 1.090 22 F CA -0.705 57.293 58.000 -0.003 0.000 0.945 22 F CB 1.613 40.640 39.000 0.044 0.000 1.156 22 F HN 0.194 nan 8.300 nan 0.000 0.463 23 V N 3.690 122.904 119.914 -1.167 0.000 3.178 23 V HA 0.472 4.593 4.120 0.000 0.000 0.302 23 V C -1.015 174.488 176.094 -0.985 0.000 1.262 23 V CA -0.466 61.346 62.300 -0.813 0.000 1.030 23 V CB 2.685 34.299 31.823 -0.349 0.000 1.074 23 V HN 0.880 nan 8.190 nan 0.000 0.438 24 T N 5.863 120.111 114.554 -0.509 0.000 2.771 24 T HA 0.435 4.786 4.350 0.000 0.000 0.291 24 T C -0.378 174.189 174.700 -0.222 0.000 0.954 24 T CA -0.229 61.692 62.100 -0.298 0.000 1.045 24 T CB 0.717 69.518 68.868 -0.111 0.000 0.917 24 T HN 0.394 nan 8.240 nan 0.000 0.484 25 L N 3.627 124.735 121.223 -0.192 0.000 2.513 25 L HA 0.332 4.672 4.340 0.000 0.000 0.272 25 L C 1.534 178.330 176.870 -0.122 0.000 1.187 25 L CA 1.079 55.830 54.840 -0.149 0.000 0.895 25 L CB -0.451 41.526 42.059 -0.137 0.000 1.147 25 L HN 1.063 nan 8.230 nan 0.000 0.483 26 G N 2.639 111.380 108.800 -0.098 0.000 2.157 26 G HA2 -0.241 3.719 3.960 0.000 0.000 0.248 26 G HA3 -0.241 3.719 3.960 0.000 0.000 0.248 26 G C 0.094 174.950 174.900 -0.073 0.000 0.979 26 G CA 0.195 45.250 45.100 -0.075 0.000 0.650 26 G HN 0.661 nan 8.290 nan 0.000 0.529 27 D N 0.438 120.787 120.400 -0.085 0.000 2.280 27 D HA 0.547 5.188 4.640 0.000 0.000 0.236 27 D C -0.762 175.506 176.300 -0.053 0.000 1.082 27 D CA -2.134 51.824 54.000 -0.069 0.000 0.834 27 D CB 1.664 42.416 40.800 -0.079 0.000 1.100 27 D HN 0.087 nan 8.370 nan 0.000 0.486 28 P HA 0.259 nan 4.420 nan 0.000 0.261 28 P C 0.035 177.325 177.300 -0.017 0.000 1.268 28 P CA -0.098 62.988 63.100 -0.023 0.000 0.833 28 P CB 0.682 32.374 31.700 -0.014 0.000 1.231 29 G N -0.443 108.344 108.800 -0.022 0.000 2.632 29 G HA2 0.308 4.268 3.960 0.000 0.000 0.292 29 G HA3 0.308 4.268 3.960 0.000 0.000 0.292 29 G C 0.323 175.211 174.900 -0.020 0.000 1.465 29 G CA -0.556 44.535 45.100 -0.014 0.000 0.824 29 G HN -0.259 nan 8.290 nan 0.000 0.509 30 I N 0.519 121.081 120.570 -0.014 0.000 2.118 30 I HA -0.166 4.004 4.170 0.000 0.000 0.241 30 I C 2.561 178.670 176.117 -0.014 0.000 1.070 30 I CA 1.837 63.127 61.300 -0.015 0.000 1.327 30 I CB -1.036 36.962 38.000 -0.005 0.000 1.034 30 I HN 0.715 nan 8.210 nan 0.000 0.405 31 E N 0.462 120.658 120.200 -0.008 0.000 2.051 31 E HA -0.268 4.083 4.350 0.000 0.000 0.192 31 E C 2.103 178.698 176.600 -0.008 0.000 0.991 31 E CA 1.110 57.507 56.400 -0.005 0.000 0.799 31 E CB -0.429 29.270 29.700 -0.002 0.000 0.748 31 E HN 0.371 nan 8.360 nan 0.000 0.449 32 Q N 0.567 120.361 119.800 -0.011 0.000 2.124 32 Q HA -0.113 4.227 4.340 0.000 0.000 0.202 32 Q C 2.222 178.209 176.000 -0.021 0.000 0.977 32 Q CA 1.714 57.510 55.803 -0.013 0.000 0.850 32 Q CB -0.452 28.279 28.738 -0.012 0.000 0.901 32 Q HN 0.224 nan 8.270 nan 0.000 0.429 33 S N -0.949 114.733 115.700 -0.030 0.000 2.356 33 S HA -0.071 4.399 4.470 0.000 0.000 0.223 33 S C 1.762 176.337 174.600 -0.042 0.000 1.032 33 S CA 1.135 59.307 58.200 -0.046 0.000 1.005 33 S CB -0.293 62.872 63.200 -0.059 0.000 0.867 33 S HN 0.495 nan 8.310 nan 0.000 0.449 34 L N 0.867 122.074 121.223 -0.027 0.000 2.079 34 L HA -0.133 4.207 4.340 0.000 0.000 0.210 34 L C 2.580 179.448 176.870 -0.004 0.000 1.081 34 L CA 1.424 56.255 54.840 -0.014 0.000 0.752 34 L CB -0.421 41.636 42.059 -0.003 0.000 0.896 34 L HN 0.294 nan 8.230 nan 0.000 0.433 35 K N 0.053 120.450 120.400 -0.005 0.000 2.062 35 K HA -0.093 4.227 4.320 0.000 0.000 0.205 35 K C 2.066 178.664 176.600 -0.005 0.000 1.051 35 K CA 1.122 57.410 56.287 0.002 0.000 0.941 35 K CB -0.144 32.357 32.500 0.001 0.000 0.719 35 K HN 0.221 nan 8.250 nan 0.000 0.440 36 I N 1.258 121.817 120.570 -0.017 0.000 2.163 36 I HA -0.305 3.866 4.170 0.000 0.000 0.243 36 I C 2.258 178.355 176.117 -0.032 0.000 1.085 36 I CA 1.396 62.682 61.300 -0.022 0.000 1.347 36 I CB -0.284 37.694 38.000 -0.036 0.000 1.044 36 I HN 0.107 nan 8.210 nan 0.000 0.408 37 I N 0.496 121.036 120.570 -0.050 0.000 2.226 37 I HA -0.307 3.863 4.170 0.000 0.000 0.245 37 I C 2.000 178.063 176.117 -0.090 0.000 1.100 37 I CA 1.371 62.623 61.300 -0.079 0.000 1.374 37 I CB -0.478 37.469 38.000 -0.087 0.000 1.057 37 I HN 0.229 nan 8.210 nan 0.000 0.413 38 D N 0.273 120.652 120.400 -0.035 0.000 2.144 38 D HA -0.128 4.512 4.640 0.000 0.000 0.200 38 D C 2.231 178.524 176.300 -0.012 0.000 0.978 38 D CA 1.340 55.339 54.000 -0.002 0.000 0.833 38 D CB -0.220 40.628 40.800 0.081 0.000 0.961 38 D HN 0.244 nan 8.370 nan 0.000 0.470 39 T N 0.753 115.304 114.554 -0.005 0.000 2.821 39 T HA -0.017 4.334 4.350 0.000 0.000 0.267 39 T C 2.177 176.881 174.700 0.007 0.000 1.046 39 T CA 0.427 62.532 62.100 0.008 0.000 1.139 39 T CB -0.107 68.771 68.868 0.017 0.000 0.871 39 T HN 0.120 nan 8.240 nan 0.000 0.454 40 L N 0.366 121.584 121.223 -0.008 0.000 2.017 40 L HA -0.049 4.291 4.340 0.000 0.000 0.208 40 L C 2.462 179.317 176.870 -0.026 0.000 1.073 40 L CA 1.328 56.172 54.840 0.006 0.000 0.745 40 L CB -0.635 41.411 42.059 -0.022 0.000 0.894 40 L HN 0.259 nan 8.230 nan 0.000 0.432 41 I N 0.087 120.597 120.570 -0.099 0.000 2.179 41 I HA -0.313 3.857 4.170 0.000 0.000 0.242 41 I C 2.230 178.311 176.117 -0.059 0.000 1.088 41 I CA 1.694 62.908 61.300 -0.143 0.000 1.357 41 I CB -0.364 37.420 38.000 -0.359 0.000 1.051 41 I HN 0.303 nan 8.210 nan 0.000 0.409 42 D N 0.965 121.350 120.400 -0.025 0.000 2.178 42 D HA -0.140 4.500 4.640 0.000 0.000 0.201 42 D C 2.028 178.335 176.300 0.012 0.000 0.980 42 D CA 1.276 55.281 54.000 0.009 0.000 0.842 42 D CB 0.122 40.936 40.800 0.024 0.000 0.948 42 D HN 0.302 nan 8.370 nan 0.000 0.472 43 A N -1.181 121.650 122.820 0.018 0.000 2.167 43 A HA 0.437 4.757 4.320 0.000 0.000 0.214 43 A C 1.815 179.417 177.584 0.029 0.000 1.151 43 A CA 1.143 53.196 52.037 0.028 0.000 0.735 43 A CB -0.091 18.938 19.000 0.048 0.000 0.802 43 A HN 0.444 nan 8.150 nan 0.000 0.467 44 G N -2.660 106.159 108.800 0.031 0.000 2.370 44 G HA2 0.265 4.225 3.960 0.000 0.000 0.174 44 G HA3 0.265 4.225 3.960 0.000 0.000 0.174 44 G C 0.308 175.250 174.900 0.070 0.000 1.002 44 G CA -0.052 45.073 45.100 0.041 0.000 0.730 44 G HN 1.296 nan 8.290 nan 0.000 0.497 45 A N 0.705 123.555 122.820 0.050 0.000 2.524 45 A HA 0.484 4.804 4.320 0.000 0.000 0.250 45 A C 1.124 178.665 177.584 -0.071 0.000 1.078 45 A CA 0.985 53.014 52.037 -0.013 0.000 0.761 45 A CB 0.245 19.193 19.000 -0.087 0.000 1.012 45 A HN 0.206 nan 8.150 nan 0.000 0.500 46 D N 0.977 121.322 120.400 -0.092 0.000 2.271 46 D HA 0.293 4.933 4.640 0.000 0.000 0.206 46 D C 0.777 176.963 176.300 -0.190 0.000 0.967 46 D CA 1.671 55.596 54.000 -0.125 0.000 0.867 46 D CB 0.362 41.096 40.800 -0.110 0.000 0.960 46 D HN 0.730 nan 8.370 nan 0.000 0.509 47 A N -0.171 122.526 122.820 -0.205 0.000 2.588 47 A HA 0.585 4.906 4.320 0.000 0.000 0.290 47 A C -1.978 175.497 177.584 -0.180 0.000 1.136 47 A CA -0.496 51.415 52.037 -0.209 0.000 0.681 47 A CB 1.323 20.199 19.000 -0.207 0.000 1.282 47 A HN -0.003 nan 8.150 nan 0.000 0.421 48 L N 0.500 121.646 121.223 -0.127 0.000 2.401 48 L HA 0.655 4.995 4.340 0.000 0.000 0.266 48 L C -0.768 176.102 176.870 -0.000 0.000 0.991 48 L CA -0.301 54.482 54.840 -0.096 0.000 0.818 48 L CB 1.972 43.964 42.059 -0.111 0.000 1.321 48 L HN 0.686 nan 8.230 nan 0.000 0.413 49 E N 2.953 123.179 120.200 0.043 0.000 2.182 49 E HA 0.530 4.880 4.350 0.000 0.000 0.258 49 E C -1.458 175.213 176.600 0.119 0.000 0.879 49 E CA -0.624 55.905 56.400 0.215 0.000 0.754 49 E CB 1.941 31.877 29.700 0.393 0.000 1.162 49 E HN 0.177 nan 8.360 nan 0.000 0.419 50 L N 1.753 123.022 121.223 0.075 0.000 2.356 50 L HA 0.561 4.901 4.340 0.000 0.000 0.277 50 L C 0.608 177.504 176.870 0.043 0.000 0.996 50 L CA -0.779 53.998 54.840 -0.106 0.000 0.822 50 L CB 1.791 43.780 42.059 -0.116 0.000 1.256 50 L HN 0.472 nan 8.230 nan 0.000 0.413 51 G N 1.772 110.566 108.800 -0.009 0.000 2.371 51 G HA2 0.585 4.545 3.960 0.000 0.000 0.326 51 G HA3 0.585 4.545 3.960 0.000 0.000 0.326 51 G C -0.697 174.236 174.900 0.055 0.000 1.127 51 G CA -0.516 44.710 45.100 0.209 0.000 0.885 51 G HN 0.523 nan 8.290 nan 0.000 0.477 52 V N 0.782 120.745 119.914 0.082 0.000 2.439 52 V HA 0.612 4.732 4.120 0.000 0.000 0.282 52 V C -2.401 173.734 176.094 0.068 0.000 1.039 52 V CA -2.527 59.793 62.300 0.032 0.000 0.913 52 V CB 1.430 33.280 31.823 0.045 0.000 0.983 52 V HN 0.489 nan 8.190 nan 0.000 0.460 53 P HA 0.148 nan 4.420 nan 0.000 0.260 53 P C -1.107 176.243 177.300 0.083 0.000 1.185 53 P CA 0.548 63.467 63.100 -0.301 0.000 0.763 53 P CB -0.112 31.023 31.700 -0.942 0.000 0.776 54 F N 2.684 122.688 119.950 0.091 0.000 2.546 54 F HA 0.318 4.845 4.527 0.000 0.000 0.320 54 F C 1.499 177.523 175.800 0.374 0.000 1.076 54 F CA -0.916 57.240 58.000 0.259 0.000 0.928 54 F CB 1.477 40.524 39.000 0.079 0.000 1.189 54 F HN 0.303 nan 8.300 nan 0.000 0.465 55 S N 1.242 116.635 115.700 -0.512 0.000 2.370 55 S HA -0.111 4.359 4.470 0.000 0.000 0.226 55 S C 0.036 174.252 174.600 -0.639 0.000 1.033 55 S CA 1.434 59.287 58.200 -0.578 0.000 1.011 55 S CB -0.326 62.502 63.200 -0.619 0.000 0.852 55 S HN 0.642 nan 8.310 nan 0.000 0.457 56 D N 2.823 122.514 120.400 -1.181 0.000 2.412 56 D HA 0.268 4.908 4.640 0.000 0.000 0.276 56 D C -2.810 173.260 176.300 -0.384 0.000 1.196 56 D CA -1.468 52.182 54.000 -0.582 0.000 0.905 56 D CB 1.427 41.989 40.800 -0.398 0.000 1.081 56 D HN 0.310 nan 8.370 nan 0.000 0.502 57 P HA -0.021 nan 4.420 nan 0.000 0.238 57 P C 1.469 178.617 177.300 -0.254 0.000 1.729 57 P CA -0.435 62.390 63.100 -0.459 0.000 1.055 57 P CB 0.410 32.024 31.700 -0.144 0.000 1.980 58 L N 1.876 122.962 121.223 -0.228 0.000 2.123 58 L HA -0.219 4.121 4.340 0.000 0.000 0.217 58 L C 1.343 178.299 176.870 0.144 0.000 1.081 58 L CA 2.542 57.414 54.840 0.054 0.000 0.772 58 L CB -0.998 41.173 42.059 0.187 0.000 0.890 58 L HN 0.211 nan 8.230 nan 0.000 0.437 59 A N -0.709 122.289 122.820 0.297 0.000 2.855 59 A HA 0.340 4.660 4.320 0.000 0.000 0.301 59 A C -0.122 177.566 177.584 0.174 0.000 1.076 59 A CA -0.477 51.684 52.037 0.208 0.000 1.004 59 A CB -0.277 18.818 19.000 0.158 0.000 1.152 59 A HN 0.471 nan 8.150 nan 0.000 0.531 60 N N -0.464 118.317 118.700 0.135 0.000 2.314 60 N HA 0.541 5.281 4.740 0.000 0.000 0.294 60 N C 0.404 175.950 175.510 0.060 0.000 1.029 60 N CA -0.265 52.844 53.050 0.098 0.000 0.845 60 N CB 1.683 40.240 38.487 0.117 0.000 1.321 60 N HN 0.346 nan 8.380 nan 0.000 0.481 61 G N 1.452 110.284 108.800 0.054 0.000 2.580 61 G HA2 0.183 4.143 3.960 0.000 0.000 0.278 61 G HA3 0.183 4.143 3.960 0.000 0.000 0.278 61 G C -1.574 173.354 174.900 0.047 0.000 1.212 61 G CA -1.068 44.060 45.100 0.046 0.000 0.939 61 G HN 0.332 nan 8.290 nan 0.000 0.513 62 P HA -0.207 nan 4.420 nan 0.000 0.216 62 P C 2.175 179.500 177.300 0.042 0.000 1.167 62 P CA 2.728 65.849 63.100 0.034 0.000 0.933 62 P CB -0.105 31.611 31.700 0.028 0.000 0.793 63 T N -0.287 114.295 114.554 0.047 0.000 2.624 63 T HA -0.207 4.143 4.350 0.000 0.000 0.268 63 T C 1.776 176.520 174.700 0.073 0.000 1.041 63 T CA 1.651 63.783 62.100 0.053 0.000 1.159 63 T CB -1.178 67.725 68.868 0.058 0.000 0.863 63 T HN 0.114 nan 8.240 nan 0.000 0.434 64 I N 1.026 121.655 120.570 0.097 0.000 2.315 64 I HA -0.173 3.997 4.170 0.000 0.000 0.248 64 I C 2.850 179.028 176.117 0.102 0.000 1.117 64 I CA 1.199 62.582 61.300 0.139 0.000 1.404 64 I CB -0.552 37.548 38.000 0.167 0.000 1.071 64 I HN 0.322 nan 8.210 nan 0.000 0.419 65 Q N 0.934 120.778 119.800 0.073 0.000 2.096 65 Q HA -0.221 4.119 4.340 0.000 0.000 0.204 65 Q C 1.860 177.891 176.000 0.052 0.000 0.982 65 Q CA 1.895 57.731 55.803 0.056 0.000 0.850 65 Q CB -0.291 28.470 28.738 0.038 0.000 0.901 65 Q HN 0.620 nan 8.270 nan 0.000 0.422 66 N N 0.284 119.011 118.700 0.046 0.000 2.244 66 N HA -0.110 4.630 4.740 0.000 0.000 0.183 66 N C 1.705 177.234 175.510 0.032 0.000 1.016 66 N CA 0.719 53.791 53.050 0.037 0.000 0.866 66 N CB -0.078 38.427 38.487 0.030 0.000 0.980 66 N HN 0.198 nan 8.380 nan 0.000 0.430 67 A N 1.424 124.265 122.820 0.035 0.000 1.902 67 A HA -0.164 4.156 4.320 0.000 0.000 0.217 67 A C 1.943 179.513 177.584 -0.023 0.000 1.181 67 A CA 1.534 53.579 52.037 0.014 0.000 0.623 67 A CB -0.514 18.511 19.000 0.041 0.000 0.818 67 A HN 0.197 nan 8.150 nan 0.000 0.443 68 N N -0.343 118.348 118.700 -0.015 0.000 2.120 68 N HA -0.103 4.637 4.740 0.000 0.000 0.188 68 N C 1.415 176.905 175.510 -0.033 0.000 1.024 68 N CA 1.185 54.172 53.050 -0.106 0.000 0.852 68 N CB -0.416 38.061 38.487 -0.016 0.000 1.003 68 N HN 0.332 nan 8.380 nan 0.000 0.424 69 L N 1.005 122.278 121.223 0.082 0.000 2.017 69 L HA -0.066 4.274 4.340 0.000 0.000 0.208 69 L C 2.198 179.127 176.870 0.098 0.000 1.073 69 L CA 1.490 56.414 54.840 0.140 0.000 0.745 69 L CB -0.390 41.722 42.059 0.088 0.000 0.894 69 L HN 0.138 nan 8.230 nan 0.000 0.432 70 R N -1.030 119.493 120.500 0.038 0.000 2.081 70 R HA -0.127 4.213 4.340 0.000 0.000 0.235 70 R C 2.262 178.567 176.300 0.007 0.000 1.131 70 R CA 1.277 57.390 56.100 0.022 0.000 0.960 70 R CB -0.662 29.640 30.300 0.003 0.000 0.856 70 R HN 0.396 nan 8.270 nan 0.000 0.436 71 A N 0.980 123.767 122.820 -0.054 0.000 1.883 71 A HA -0.169 4.151 4.320 0.000 0.000 0.217 71 A C 1.881 179.435 177.584 -0.051 0.000 1.186 71 A CA 1.312 53.280 52.037 -0.116 0.000 0.624 71 A CB -0.614 18.230 19.000 -0.259 0.000 0.822 71 A HN 0.183 nan 8.150 nan 0.000 0.444 72 F N 0.142 120.099 119.950 0.012 0.000 2.234 72 F HA -0.026 4.501 4.527 0.000 0.000 0.299 72 F C 2.739 178.542 175.800 0.004 0.000 1.087 72 F CA 0.350 58.354 58.000 0.008 0.000 1.340 72 F CB -0.773 38.225 39.000 -0.003 0.000 1.031 72 F HN 0.266 nan 8.300 nan 0.000 0.500 73 A N -0.291 122.639 122.820 0.184 0.000 1.972 73 A HA 0.042 4.362 4.320 0.000 0.000 0.219 73 A C 2.264 179.894 177.584 0.077 0.000 1.169 73 A CA 1.456 53.555 52.037 0.102 0.000 0.635 73 A CB -1.045 17.995 19.000 0.068 0.000 0.810 73 A HN 0.233 nan 8.150 nan 0.000 0.446 74 A N -1.622 121.240 122.820 0.069 0.000 2.251 74 A HA 0.421 4.741 4.320 0.000 0.000 0.209 74 A C 1.698 179.320 177.584 0.064 0.000 1.187 74 A CA 1.073 53.139 52.037 0.047 0.000 0.823 74 A CB -1.011 18.002 19.000 0.022 0.000 0.846 74 A HN 1.846 nan 8.150 nan 0.000 0.486 75 G N -0.869 107.995 108.800 0.106 0.000 2.160 75 G HA2 -0.207 3.754 3.960 0.000 0.000 0.251 75 G HA3 -0.207 3.754 3.960 0.000 0.000 0.251 75 G C 0.197 175.174 174.900 0.129 0.000 1.008 75 G CA 0.201 45.376 45.100 0.124 0.000 0.724 75 G HN 0.755 nan 8.290 nan 0.000 0.514 76 V N 1.573 121.553 119.914 0.110 0.000 2.585 76 V HA 0.511 4.631 4.120 0.000 0.000 0.296 76 V C 1.136 177.307 176.094 0.129 0.000 1.035 76 V CA 0.912 63.249 62.300 0.062 0.000 1.084 76 V CB 0.955 32.757 31.823 -0.036 0.000 0.953 76 V HN 0.865 nan 8.190 nan 0.000 0.483 77 T N 3.296 117.922 114.554 0.119 0.000 2.916 77 T HA 0.493 4.843 4.350 0.000 0.000 0.292 77 T C -1.757 173.030 174.700 0.146 0.000 1.055 77 T CA -1.991 60.210 62.100 0.168 0.000 1.009 77 T CB 2.259 71.218 68.868 0.151 0.000 1.118 77 T HN 0.385 nan 8.240 nan 0.000 0.497 78 P HA -0.136 nan 4.420 nan 0.000 0.216 78 P C 1.592 179.058 177.300 0.277 0.000 1.150 78 P CA 1.549 64.785 63.100 0.226 0.000 0.843 78 P CB -0.341 31.538 31.700 0.298 0.000 0.787 79 A N 0.207 123.164 122.820 0.229 0.000 1.933 79 A HA -0.224 4.096 4.320 0.000 0.000 0.218 79 A C 2.386 180.071 177.584 0.169 0.000 1.175 79 A CA 1.590 53.750 52.037 0.205 0.000 0.628 79 A CB -1.358 17.717 19.000 0.126 0.000 0.814 79 A HN 0.210 nan 8.150 nan 0.000 0.444 80 Q N -1.213 118.658 119.800 0.118 0.000 2.167 80 Q HA -0.140 4.200 4.340 0.000 0.000 0.202 80 Q C 2.235 178.262 176.000 0.046 0.000 0.970 80 Q CA 1.428 57.276 55.803 0.074 0.000 0.855 80 Q CB -0.362 28.409 28.738 0.055 0.000 0.911 80 Q HN 0.776 nan 8.270 nan 0.000 0.438 81 C N -0.322 118.995 119.300 0.029 0.000 2.440 81 C HA -0.092 4.368 4.460 0.000 0.000 0.278 81 C C 2.213 177.113 174.990 -0.150 0.000 1.295 81 C CA 0.330 59.300 59.018 -0.080 0.000 1.738 81 C CB -0.970 26.693 27.740 -0.129 0.000 1.987 81 C HN 0.437 nan 8.230 nan 0.000 0.492 82 F N 1.385 121.334 119.950 -0.002 0.000 2.293 82 F HA -0.083 4.444 4.527 0.000 0.000 0.300 82 F C 2.343 178.129 175.800 -0.024 0.000 1.086 82 F CA 1.463 59.446 58.000 -0.030 0.000 1.375 82 F CB -0.532 38.438 39.000 -0.049 0.000 1.045 82 F HN 0.360 nan 8.300 nan 0.000 0.516 83 E N -0.404 119.877 120.200 0.134 0.000 2.106 83 E HA -0.205 4.145 4.350 0.000 0.000 0.192 83 E C 2.227 178.848 176.600 0.035 0.000 0.984 83 E CA 1.237 57.682 56.400 0.076 0.000 0.806 83 E CB -0.197 29.538 29.700 0.059 0.000 0.750 83 E HN 0.406 nan 8.360 nan 0.000 0.458 84 M N 0.417 120.020 119.600 0.006 0.000 2.117 84 M HA -0.155 4.325 4.480 0.000 0.000 0.262 84 M C 2.288 178.573 176.300 -0.025 0.000 1.065 84 M CA 1.272 56.561 55.300 -0.018 0.000 1.114 84 M CB -0.215 32.358 32.600 -0.044 0.000 1.361 84 M HN 0.129 nan 8.290 nan 0.000 0.408 85 L N -0.164 121.027 121.223 -0.052 0.000 2.042 85 L HA -0.206 4.134 4.340 0.000 0.000 0.210 85 L C 2.843 179.714 176.870 0.002 0.000 1.076 85 L CA 1.315 56.123 54.840 -0.054 0.000 0.749 85 L CB -0.866 41.115 42.059 -0.129 0.000 0.893 85 L HN 0.313 nan 8.230 nan 0.000 0.432 86 A N 0.092 122.931 122.820 0.032 0.000 1.902 86 A HA -0.167 4.153 4.320 0.000 0.000 0.217 86 A C 2.228 179.823 177.584 0.019 0.000 1.181 86 A CA 1.447 53.505 52.037 0.035 0.000 0.623 86 A CB -0.699 18.328 19.000 0.045 0.000 0.818 86 A HN 0.372 nan 8.150 nan 0.000 0.443 87 L N -0.702 120.530 121.223 0.015 0.000 2.046 87 L HA -0.174 4.166 4.340 0.000 0.000 0.208 87 L C 2.481 179.362 176.870 0.018 0.000 1.077 87 L CA 1.260 56.105 54.840 0.009 0.000 0.747 87 L CB -0.630 41.433 42.059 0.008 0.000 0.896 87 L HN 0.361 nan 8.230 nan 0.000 0.432 88 I N -0.269 120.323 120.570 0.036 0.000 2.226 88 I HA -0.277 3.894 4.170 0.000 0.000 0.245 88 I C 2.833 179.020 176.117 0.117 0.000 1.100 88 I CA 0.990 62.350 61.300 0.099 0.000 1.374 88 I CB -0.259 37.770 38.000 0.048 0.000 1.057 88 I HN 0.213 nan 8.210 nan 0.000 0.413 89 R N 1.508 122.039 120.500 0.050 0.000 2.075 89 R HA -0.153 4.187 4.340 0.000 0.000 0.232 89 R C 1.958 178.263 176.300 0.007 0.000 1.126 89 R CA 1.607 57.728 56.100 0.035 0.000 0.963 89 R CB -0.487 29.825 30.300 0.019 0.000 0.858 89 R HN 0.355 nan 8.270 nan 0.000 0.435 90 E N -0.051 120.143 120.200 -0.010 0.000 2.204 90 E HA -0.168 4.182 4.350 0.000 0.000 0.195 90 E C 1.586 178.132 176.600 -0.091 0.000 0.990 90 E CA 1.230 57.607 56.400 -0.037 0.000 0.821 90 E CB 0.085 29.767 29.700 -0.030 0.000 0.750 90 E HN 0.382 nan 8.360 nan 0.000 0.477 91 K N -0.436 119.875 120.400 -0.148 0.000 2.242 91 K HA 0.047 4.367 4.320 0.000 0.000 0.200 91 K C 0.314 176.548 176.600 -0.611 0.000 1.050 91 K CA 0.533 56.591 56.287 -0.382 0.000 0.981 91 K CB 0.414 32.625 32.500 -0.482 0.000 0.795 91 K HN 0.139 nan 8.250 nan 0.000 0.477 92 H N 0.772 119.823 119.070 -0.031 0.000 2.866 92 H HA 0.127 4.683 4.556 0.000 0.000 0.287 92 H C -2.117 173.185 175.328 -0.043 0.000 1.106 92 H CA -1.809 54.216 56.048 -0.039 0.000 1.396 92 H CB 1.561 31.295 29.762 -0.046 0.000 1.469 92 H HN -0.015 nan 8.280 nan 0.000 0.500 93 P HA -0.118 nan 4.420 nan 0.000 0.221 93 P C 1.240 178.535 177.300 -0.009 0.000 1.150 93 P CA 1.202 64.302 63.100 0.001 0.000 0.800 93 P CB 0.340 32.031 31.700 -0.014 0.000 0.787 94 T N -3.017 111.530 114.554 -0.011 0.000 2.990 94 T HA 0.168 4.518 4.350 0.000 0.000 0.249 94 T C 0.973 175.615 174.700 -0.096 0.000 1.039 94 T CA -0.283 61.788 62.100 -0.049 0.000 1.036 94 T CB -0.955 67.886 68.868 -0.044 0.000 0.994 94 T HN -0.087 nan 8.240 nan 0.000 0.489 95 I N 1.767 122.285 120.570 -0.086 0.000 2.683 95 I HA 0.354 4.524 4.170 0.000 0.000 0.286 95 I C -2.941 173.048 176.117 -0.213 0.000 1.175 95 I CA -2.741 58.468 61.300 -0.152 0.000 1.429 95 I CB -0.771 37.143 38.000 -0.144 0.000 1.371 95 I HN -0.147 nan 8.210 nan 0.000 0.569 96 P HA 0.258 nan 4.420 nan 0.000 0.276 96 P C -0.765 176.359 177.300 -0.294 0.000 1.235 96 P CA 0.027 62.801 63.100 -0.543 0.000 0.772 96 P CB 0.590 31.595 31.700 -1.157 0.000 0.871 97 I N 3.351 123.827 120.570 -0.157 0.000 2.355 97 I HA 0.414 4.585 4.170 0.000 0.000 0.288 97 I C 0.872 177.055 176.117 0.110 0.000 0.999 97 I CA -0.280 61.004 61.300 -0.027 0.000 1.163 97 I CB 0.953 38.936 38.000 -0.027 0.000 1.316 97 I HN 0.360 nan 8.210 nan 0.000 0.454 98 G N 6.277 115.185 108.800 0.180 0.000 2.416 98 G HA2 0.637 4.597 3.960 0.000 0.000 0.329 98 G HA3 0.637 4.597 3.960 0.000 0.000 0.329 98 G C -1.192 173.823 174.900 0.192 0.000 1.173 98 G CA -0.374 44.897 45.100 0.285 0.000 0.929 98 G HN 0.300 nan 8.290 nan 0.000 0.475 99 L N 1.613 122.942 121.223 0.176 0.000 2.317 99 L HA 0.475 4.815 4.340 0.000 0.000 0.281 99 L C -0.340 176.613 176.870 0.139 0.000 1.024 99 L CA -0.973 53.948 54.840 0.136 0.000 0.810 99 L CB 1.850 43.983 42.059 0.122 0.000 1.240 99 L HN 0.266 nan 8.230 nan 0.000 0.427 100 L N 5.199 126.515 121.223 0.156 0.000 2.295 100 L HA 0.513 4.853 4.340 0.000 0.000 0.281 100 L C -0.825 176.054 176.870 0.015 0.000 1.018 100 L CA -0.074 54.810 54.840 0.072 0.000 0.841 100 L CB 0.946 43.108 42.059 0.173 0.000 1.218 100 L HN 0.564 nan 8.230 nan 0.000 0.424 101 M N 4.013 123.536 119.600 -0.127 0.000 2.777 101 M HA 0.414 4.894 4.480 0.000 0.000 0.307 101 M C -1.112 174.917 176.300 -0.451 0.000 1.228 101 M CA -0.600 54.596 55.300 -0.172 0.000 0.871 101 M CB 1.897 34.399 32.600 -0.163 0.000 1.721 101 M HN 0.266 nan 8.290 nan 0.000 0.487 102 Y N -0.798 119.331 120.300 -0.285 0.000 2.409 102 Y HA 0.497 5.047 4.550 0.001 0.000 0.339 102 Y C 1.189 176.822 175.900 -0.446 0.000 1.033 102 Y CA -0.235 57.624 58.100 -0.401 0.000 1.094 102 Y CB 1.775 39.857 38.460 -0.631 0.000 1.210 102 Y HN 0.872 nan 8.280 nan 0.000 0.456 103 A N 2.231 124.904 122.820 -0.246 0.000 1.927 103 A HA -0.331 3.989 4.320 0.000 0.000 0.220 103 A C 1.946 179.499 177.584 -0.051 0.000 1.185 103 A CA 2.643 54.583 52.037 -0.161 0.000 0.639 103 A CB -0.659 18.250 19.000 -0.153 0.000 0.820 103 A HN 0.920 nan 8.150 nan 0.000 0.451 104 N N -0.349 118.268 118.700 -0.139 0.000 2.166 104 N HA -0.049 4.691 4.740 0.000 0.000 0.186 104 N C 1.474 176.976 175.510 -0.014 0.000 1.019 104 N CA 1.346 54.394 53.050 -0.005 0.000 0.856 104 N CB -0.337 38.177 38.487 0.045 0.000 0.993 104 N HN 0.511 nan 8.380 nan 0.000 0.426 105 L N -0.785 120.321 121.223 -0.195 0.000 2.291 105 L HA -0.036 4.304 4.340 0.000 0.000 0.214 105 L C 1.815 178.521 176.870 -0.273 0.000 1.120 105 L CA 0.344 55.112 54.840 -0.121 0.000 0.799 105 L CB -0.091 41.910 42.059 -0.097 0.000 0.925 105 L HN 0.079 nan 8.230 nan 0.000 0.446 106 V N -1.014 118.631 119.914 -0.448 0.000 2.379 106 V HA -0.212 3.908 4.120 0.000 0.000 0.243 106 V C 2.044 178.061 176.094 -0.129 0.000 1.035 106 V CA 1.431 63.292 62.300 -0.731 0.000 1.035 106 V CB -0.387 31.128 31.823 -0.513 0.000 0.673 106 V HN 0.329 nan 8.190 nan 0.000 0.457 107 F N 1.688 121.594 119.950 -0.073 0.000 2.293 107 F HA -0.029 4.498 4.527 0.000 0.000 0.297 107 F C 2.154 177.948 175.800 -0.009 0.000 1.089 107 F CA 1.235 59.225 58.000 -0.016 0.000 1.377 107 F CB -0.343 38.694 39.000 0.061 0.000 1.051 107 F HN 0.222 nan 8.300 nan 0.000 0.511 108 N N 1.292 120.038 118.700 0.076 0.000 2.184 108 N HA -0.355 4.385 4.740 0.000 0.000 0.188 108 N C -0.044 175.385 175.510 -0.135 0.000 0.923 108 N CA 2.569 55.634 53.050 0.025 0.000 0.897 108 N CB -0.700 37.829 38.487 0.069 0.000 1.060 108 N HN 0.465 nan 8.380 nan 0.000 0.763 109 N N -0.503 118.124 118.700 -0.121 0.000 2.660 109 N HA 0.446 5.186 4.740 0.000 0.000 0.316 109 N C -1.381 174.032 175.510 -0.161 0.000 1.774 109 N CA 0.255 53.221 53.050 -0.140 0.000 0.946 109 N CB 1.247 39.697 38.487 -0.063 0.000 1.322 109 N HN 0.536 nan 8.380 nan 0.000 0.492 110 G N 0.571 109.205 108.800 -0.276 0.000 3.439 110 G HA2 -0.168 3.792 3.960 0.000 0.000 0.686 110 G HA3 -0.168 3.792 3.960 0.000 0.000 0.686 110 G C 0.519 175.356 174.900 -0.106 0.000 1.075 110 G CA -0.834 44.139 45.100 -0.212 0.000 0.926 110 G HN 0.275 nan 8.290 nan 0.000 0.485 111 I N 1.097 121.601 120.570 -0.110 0.000 2.179 111 I HA -0.159 4.012 4.170 0.000 0.000 0.242 111 I C 2.456 178.691 176.117 0.196 0.000 1.088 111 I CA 2.045 63.363 61.300 0.030 0.000 1.357 111 I CB -0.155 37.765 38.000 -0.134 0.000 1.051 111 I HN 0.727 nan 8.210 nan 0.000 0.409 112 D N 0.767 121.218 120.400 0.084 0.000 2.117 112 D HA -0.176 4.465 4.640 0.000 0.000 0.197 112 D C 2.168 178.435 176.300 -0.055 0.000 0.987 112 D CA 1.419 55.467 54.000 0.079 0.000 0.829 112 D CB 0.093 40.937 40.800 0.072 0.000 0.961 112 D HN 0.319 nan 8.370 nan 0.000 0.460 113 A N -0.505 122.286 122.820 -0.048 0.000 1.933 113 A HA -0.108 4.212 4.320 0.000 0.000 0.218 113 A C 2.062 179.557 177.584 -0.147 0.000 1.175 113 A CA 0.994 52.967 52.037 -0.108 0.000 0.628 113 A CB -1.063 17.887 19.000 -0.083 0.000 0.814 113 A HN 0.444 nan 8.150 nan 0.000 0.444 114 F N -0.557 119.268 119.950 -0.207 0.000 2.102 114 F HA -0.183 4.344 4.527 0.000 0.000 0.298 114 F C 2.039 177.637 175.800 -0.336 0.000 1.105 114 F CA 1.748 59.580 58.000 -0.280 0.000 1.239 114 F CB -0.419 38.417 39.000 -0.273 0.000 0.991 114 F HN 0.302 nan 8.300 nan 0.000 0.474 115 Y N 0.041 120.281 120.300 -0.100 0.000 2.352 115 Y HA -0.058 4.492 4.550 0.000 0.000 0.292 115 Y C 2.483 178.124 175.900 -0.431 0.000 1.136 115 Y CA 0.951 58.928 58.100 -0.204 0.000 1.227 115 Y CB -1.088 37.335 38.460 -0.061 0.000 0.991 115 Y HN 0.174 nan 8.280 nan 0.000 0.545 116 A N 0.041 122.556 122.820 -0.510 0.000 1.897 116 A HA -0.134 4.186 4.320 0.000 0.000 0.215 116 A C 2.342 179.776 177.584 -0.250 0.000 1.181 116 A CA 1.093 52.895 52.037 -0.392 0.000 0.620 116 A CB -0.356 18.463 19.000 -0.302 0.000 0.821 116 A HN 0.203 nan 8.150 nan 0.000 0.443 117 R N -0.449 119.810 120.500 -0.401 0.000 2.096 117 R HA -0.137 4.203 4.340 0.000 0.000 0.235 117 R C 2.270 178.356 176.300 -0.357 0.000 1.127 117 R CA 1.556 57.337 56.100 -0.532 0.000 0.968 117 R CB -1.074 28.593 30.300 -1.055 0.000 0.861 117 R HN 0.632 nan 8.270 nan 0.000 0.440 118 C N 0.184 119.304 119.300 -0.299 0.000 2.432 118 C HA -0.101 4.359 4.460 0.000 0.000 0.277 118 C C 2.618 177.631 174.990 0.038 0.000 1.249 118 C CA 0.764 59.773 59.018 -0.014 0.000 1.725 118 C CB -0.799 26.884 27.740 -0.094 0.000 2.028 118 C HN 0.568 nan 8.230 nan 0.000 0.477 119 E N 0.322 120.541 120.200 0.032 0.000 2.110 119 E HA -0.286 4.065 4.350 0.000 0.000 0.193 119 E C 2.230 178.857 176.600 0.045 0.000 0.988 119 E CA 1.229 57.675 56.400 0.078 0.000 0.804 119 E CB -0.278 29.505 29.700 0.138 0.000 0.745 119 E HN 0.701 nan 8.360 nan 0.000 0.458 120 Q N 0.315 120.118 119.800 0.005 0.000 2.084 120 Q HA -0.144 4.196 4.340 0.000 0.000 0.202 120 Q C 2.202 178.213 176.000 0.019 0.000 0.978 120 Q CA 2.078 57.878 55.803 -0.004 0.000 0.844 120 Q CB 0.062 28.768 28.738 -0.053 0.000 0.898 120 Q HN 0.379 nan 8.270 nan 0.000 0.426 121 V N -3.800 116.143 119.914 0.048 0.000 3.461 121 V HA 0.335 4.455 4.120 0.000 0.000 0.267 121 V C 1.083 177.211 176.094 0.057 0.000 1.186 121 V CA 0.908 63.256 62.300 0.080 0.000 1.154 121 V CB -0.043 31.890 31.823 0.182 0.000 0.802 121 V HN 0.464 nan 8.190 nan 0.000 0.474 122 G N -0.199 108.632 108.800 0.052 0.000 2.131 122 G HA2 -0.175 3.786 3.960 0.000 0.000 0.201 122 G HA3 -0.175 3.786 3.960 0.000 0.000 0.201 122 G C -0.044 174.881 174.900 0.041 0.000 1.000 122 G CA -0.066 45.059 45.100 0.040 0.000 0.680 122 G HN 0.672 nan 8.290 nan 0.000 0.514 123 V N 0.660 120.611 119.914 0.061 0.000 2.811 123 V HA 0.279 4.400 4.120 0.000 0.000 0.302 123 V C 1.156 177.314 176.094 0.106 0.000 1.063 123 V CA 0.641 62.982 62.300 0.068 0.000 1.088 123 V CB 1.419 33.284 31.823 0.070 0.000 0.982 123 V HN 0.325 nan 8.190 nan 0.000 0.485 124 D N 1.009 121.489 120.400 0.134 0.000 2.394 124 D HA 0.104 4.744 4.640 0.000 0.000 0.226 124 D C 0.687 177.200 176.300 0.355 0.000 0.990 124 D CA 0.831 54.958 54.000 0.212 0.000 0.902 124 D CB 0.882 41.741 40.800 0.098 0.000 1.038 124 D HN 0.670 nan 8.370 nan 0.000 0.499 125 S N -0.390 115.529 115.700 0.365 0.000 2.607 125 S HA 0.635 5.105 4.470 0.000 0.000 0.273 125 S C -1.004 173.736 174.600 0.234 0.000 1.148 125 S CA -0.728 57.650 58.200 0.296 0.000 0.833 125 S CB 2.685 66.053 63.200 0.280 0.000 1.130 125 S HN -0.162 nan 8.310 nan 0.000 0.470 126 V N 1.871 121.895 119.914 0.182 0.000 2.612 126 V HA 0.502 4.622 4.120 0.000 0.000 0.301 126 V C -1.009 175.094 176.094 0.015 0.000 1.059 126 V CA -0.583 61.822 62.300 0.175 0.000 0.886 126 V CB 1.551 33.583 31.823 0.347 0.000 1.007 126 V HN 0.930 nan 8.190 nan 0.000 0.426 127 L N 5.991 127.185 121.223 -0.049 0.000 2.276 127 L HA 0.622 4.962 4.340 0.000 0.000 0.286 127 L C -0.687 176.042 176.870 -0.236 0.000 1.024 127 L CA -0.530 54.191 54.840 -0.198 0.000 0.826 127 L CB 1.491 43.441 42.059 -0.182 0.000 1.211 127 L HN 0.507 nan 8.230 nan 0.000 0.422 128 V N 6.134 125.868 119.914 -0.300 0.000 2.339 128 V HA 0.199 4.319 4.120 0.000 0.000 0.261 128 V C 1.302 177.143 176.094 -0.422 0.000 1.058 128 V CA 0.234 62.309 62.300 -0.374 0.000 0.897 128 V CB 0.513 32.074 31.823 -0.437 0.000 1.052 128 V HN 1.010 nan 8.190 nan 0.000 0.480 129 A N 4.380 126.878 122.820 -0.537 0.000 1.927 129 A HA -0.210 4.110 4.320 0.000 0.000 0.220 129 A C 1.629 179.007 177.584 -0.344 0.000 1.185 129 A CA 2.208 53.936 52.037 -0.515 0.000 0.639 129 A CB -0.285 18.248 19.000 -0.778 0.000 0.820 129 A HN 0.910 nan 8.150 nan 0.000 0.451 130 D N -1.163 119.040 120.400 -0.327 0.000 2.358 130 D HA 0.223 4.863 4.640 0.000 0.000 0.224 130 D C -0.277 175.915 176.300 -0.180 0.000 1.123 130 D CA -0.113 53.796 54.000 -0.152 0.000 0.833 130 D CB -0.264 40.535 40.800 -0.002 0.000 0.946 130 D HN 0.093 nan 8.370 nan 0.000 0.505 131 V N 2.966 122.727 119.914 -0.256 0.000 2.304 131 V HA 0.311 4.432 4.120 0.000 0.000 0.278 131 V C -2.013 174.022 176.094 -0.098 0.000 1.018 131 V CA -1.347 60.791 62.300 -0.270 0.000 0.814 131 V CB 1.498 32.956 31.823 -0.609 0.000 1.021 131 V HN 0.110 nan 8.190 nan 0.000 0.440 132 P HA 0.220 nan 4.420 nan 0.000 0.276 132 P C 1.219 178.562 177.300 0.073 0.000 1.252 132 P CA -0.199 62.918 63.100 0.029 0.000 0.802 132 P CB 1.758 33.461 31.700 0.005 0.000 1.035 133 V N 1.240 121.186 119.914 0.054 0.000 2.428 133 V HA -0.268 3.852 4.120 0.000 0.000 0.255 133 V C 2.255 178.379 176.094 0.050 0.000 1.080 133 V CA 2.241 64.531 62.300 -0.016 0.000 1.083 133 V CB -1.331 30.417 31.823 -0.124 0.000 0.665 133 V HN 0.591 nan 8.190 nan 0.000 0.461 134 E N -0.405 119.816 120.200 0.036 0.000 2.268 134 E HA -0.116 4.235 4.350 0.000 0.000 0.195 134 E C 1.830 178.458 176.600 0.046 0.000 0.995 134 E CA 0.754 57.176 56.400 0.037 0.000 0.836 134 E CB -0.033 29.678 29.700 0.019 0.000 0.763 134 E HN 0.574 nan 8.360 nan 0.000 0.491 135 E N -0.851 119.383 120.200 0.058 0.000 2.583 135 E HA 0.090 4.440 4.350 0.000 0.000 0.213 135 E C 1.063 177.767 176.600 0.173 0.000 0.989 135 E CA 0.252 56.705 56.400 0.088 0.000 0.991 135 E CB 0.823 30.554 29.700 0.051 0.000 1.040 135 E HN 0.210 nan 8.360 nan 0.000 0.481 136 S N 0.248 116.046 115.700 0.164 0.000 2.489 136 S HA 0.044 4.514 4.470 0.000 0.000 0.228 136 S C 2.155 176.913 174.600 0.264 0.000 0.995 136 S CA 0.596 58.964 58.200 0.280 0.000 0.934 136 S CB 0.050 63.490 63.200 0.400 0.000 0.771 136 S HN 0.194 nan 8.310 nan 0.000 0.522 137 A N 4.048 126.925 122.820 0.096 0.000 1.882 137 A HA -0.145 4.176 4.320 0.000 0.000 0.220 137 A C 0.553 178.157 177.584 0.033 0.000 1.253 137 A CA 2.184 54.222 52.037 0.002 0.000 0.664 137 A CB -2.061 16.925 19.000 -0.024 0.000 0.838 137 A HN 0.626 nan 8.150 nan 0.000 0.460 138 P HA -0.124 nan 4.420 nan 0.000 0.218 138 P C 1.167 178.381 177.300 -0.144 0.000 1.149 138 P CA 1.222 64.272 63.100 -0.083 0.000 0.817 138 P CB -0.257 31.344 31.700 -0.166 0.000 0.785 139 F N 1.583 121.552 119.950 0.032 0.000 2.128 139 F HA -0.034 4.493 4.527 0.000 0.000 0.295 139 F C 2.853 178.534 175.800 -0.197 0.000 1.100 139 F CA 1.222 59.229 58.000 0.012 0.000 1.260 139 F CB -1.100 37.969 39.000 0.115 0.000 1.009 139 F HN -0.129 nan 8.300 nan 0.000 0.476 140 R N 0.626 121.196 120.500 0.116 0.000 2.115 140 R HA -0.133 4.207 4.340 0.000 0.000 0.230 140 R C 1.771 178.022 176.300 -0.082 0.000 1.111 140 R CA 1.497 57.609 56.100 0.021 0.000 0.976 140 R CB -0.934 29.454 30.300 0.146 0.000 0.870 140 R HN 0.315 nan 8.270 nan 0.000 0.445 141 Q N 0.984 120.735 119.800 -0.081 0.000 2.046 141 Q HA -0.031 4.310 4.340 0.000 0.000 0.200 141 Q C 2.380 178.319 176.000 -0.101 0.000 0.975 141 Q CA 1.800 57.553 55.803 -0.082 0.000 0.836 141 Q CB -0.151 28.548 28.738 -0.064 0.000 0.896 141 Q HN 0.536 nan 8.270 nan 0.000 0.428 142 A N 0.890 123.617 122.820 -0.154 0.000 1.969 142 A HA -0.078 4.242 4.320 0.000 0.000 0.218 142 A C 2.237 179.694 177.584 -0.212 0.000 1.169 142 A CA 1.453 53.429 52.037 -0.103 0.000 0.635 142 A CB -0.709 18.240 19.000 -0.085 0.000 0.810 142 A HN 0.390 nan 8.150 nan 0.000 0.445 143 A N -0.004 122.431 122.820 -0.642 0.000 1.855 143 A HA -0.033 4.287 4.320 0.000 0.000 0.215 143 A C 2.156 179.696 177.584 -0.074 0.000 1.191 143 A CA 1.454 53.183 52.037 -0.513 0.000 0.613 143 A CB -0.668 18.050 19.000 -0.469 0.000 0.829 143 A HN 0.455 nan 8.150 nan 0.000 0.442 144 L N -0.109 121.071 121.223 -0.073 0.000 2.042 144 L HA -0.227 4.113 4.340 0.000 0.000 0.210 144 L C 2.723 179.578 176.870 -0.025 0.000 1.076 144 L CA 1.869 56.698 54.840 -0.017 0.000 0.749 144 L CB -0.551 41.496 42.059 -0.019 0.000 0.893 144 L HN 0.565 nan 8.230 nan 0.000 0.432 145 R N -1.183 119.280 120.500 -0.062 0.000 2.316 145 R HA -0.071 4.270 4.340 0.000 0.000 0.202 145 R C 0.885 176.979 176.300 -0.342 0.000 1.029 145 R CA 0.854 56.851 56.100 -0.172 0.000 1.018 145 R CB -0.373 29.808 30.300 -0.198 0.000 0.888 145 R HN 0.494 nan 8.270 nan 0.000 0.471 146 H N 1.001 120.083 119.070 0.019 0.000 2.581 146 H HA 0.217 4.774 4.556 0.000 0.000 0.275 146 H C -0.219 175.150 175.328 0.068 0.000 1.126 146 H CA -0.414 55.666 56.048 0.055 0.000 1.097 146 H CB 0.462 30.286 29.762 0.104 0.000 1.626 146 H HN 0.247 nan 8.280 nan 0.000 0.565 147 N N 1.005 119.766 118.700 0.102 0.000 2.735 147 N HA -0.161 4.579 4.740 0.000 0.000 0.248 147 N C -0.458 175.139 175.510 0.144 0.000 1.083 147 N CA 0.557 53.668 53.050 0.101 0.000 0.703 147 N CB -1.100 37.435 38.487 0.081 0.000 1.005 147 N HN 0.321 nan 8.380 nan 0.000 0.550 148 I N 0.298 120.970 120.570 0.171 0.000 2.412 148 I HA 0.450 4.621 4.170 0.000 0.000 0.296 148 I C 0.891 177.103 176.117 0.159 0.000 0.987 148 I CA -1.174 60.253 61.300 0.212 0.000 1.180 148 I CB 1.516 39.718 38.000 0.337 0.000 1.340 148 I HN 0.066 nan 8.210 nan 0.000 0.455 149 A N 8.838 131.759 122.820 0.169 0.000 2.309 149 A HA 0.587 4.907 4.320 0.000 0.000 0.290 149 A C -2.323 175.268 177.584 0.013 0.000 1.206 149 A CA -1.231 50.859 52.037 0.088 0.000 0.850 149 A CB -0.161 18.884 19.000 0.075 0.000 1.118 149 A HN 0.432 nan 8.150 nan 0.000 0.523 150 P HA 0.248 nan 4.420 nan 0.000 0.287 150 P C -0.697 176.347 177.300 -0.427 0.000 1.307 150 P CA -0.056 62.922 63.100 -0.204 0.000 0.777 150 P CB 0.865 32.500 31.700 -0.108 0.000 0.883 151 I N 4.937 125.181 120.570 -0.543 0.000 2.365 151 I HA 0.345 4.516 4.170 0.000 0.000 0.291 151 I C 0.428 176.109 176.117 -0.727 0.000 1.004 151 I CA -0.561 60.385 61.300 -0.590 0.000 1.311 151 I CB -0.270 37.389 38.000 -0.567 0.000 1.401 151 I HN 0.216 nan 8.210 nan 0.000 0.491 152 F N 5.463 125.330 119.950 -0.139 0.000 2.532 152 F HA 0.523 5.050 4.527 0.000 0.000 0.321 152 F C 0.462 176.242 175.800 -0.033 0.000 1.089 152 F CA -0.723 57.233 58.000 -0.073 0.000 0.926 152 F CB 1.564 40.551 39.000 -0.022 0.000 1.168 152 F HN 0.180 nan 8.300 nan 0.000 0.459 153 I N 2.514 123.178 120.570 0.158 0.000 2.371 153 I HA 0.134 4.304 4.170 0.000 0.000 0.290 153 I C -0.447 175.765 176.117 0.159 0.000 1.028 153 I CA -0.337 61.047 61.300 0.139 0.000 1.345 153 I CB 0.951 38.950 38.000 -0.001 0.000 1.407 153 I HN 0.535 nan 8.210 nan 0.000 0.501 154 C N 10.255 129.663 119.300 0.180 0.000 2.176 154 C HA 0.441 4.901 4.460 0.000 0.000 0.329 154 C C -1.543 173.561 174.990 0.189 0.000 1.113 154 C CA -1.873 57.228 59.018 0.138 0.000 1.562 154 C CB -0.486 27.318 27.740 0.107 0.000 2.040 154 C HN 0.556 nan 8.230 nan 0.000 0.460 155 P HA 0.239 nan 4.420 nan 0.000 0.274 155 P C -2.071 175.336 177.300 0.180 0.000 1.256 155 P CA -0.806 62.406 63.100 0.186 0.000 0.795 155 P CB 0.463 32.226 31.700 0.104 0.000 1.038 156 P HA -0.109 nan 4.420 nan 0.000 0.219 156 P C 0.525 177.853 177.300 0.046 0.000 1.150 156 P CA 1.359 64.507 63.100 0.080 0.000 0.814 156 P CB -0.280 31.377 31.700 -0.072 0.000 0.787 157 N N 0.427 119.146 118.700 0.030 0.000 2.802 157 N HA 0.262 5.002 4.740 0.000 0.000 0.288 157 N C -0.290 175.236 175.510 0.028 0.000 1.268 157 N CA -0.594 52.466 53.050 0.017 0.000 1.035 157 N CB -0.686 37.803 38.487 0.004 0.000 1.353 157 N HN -0.003 nan 8.380 nan 0.000 0.522 158 A N 0.645 123.494 122.820 0.048 0.000 2.274 158 A HA 0.460 4.780 4.320 0.000 0.000 0.309 158 A C -0.209 177.404 177.584 0.050 0.000 1.226 158 A CA -0.812 51.253 52.037 0.047 0.000 0.853 158 A CB 0.367 19.406 19.000 0.066 0.000 1.146 158 A HN 0.570 nan 8.150 nan 0.000 0.518 159 D N 1.242 121.659 120.400 0.028 0.000 2.451 159 D HA 0.216 4.856 4.640 0.000 0.000 0.259 159 D C 0.466 176.792 176.300 0.044 0.000 1.201 159 D CA -0.354 53.666 54.000 0.032 0.000 1.028 159 D CB 0.377 41.181 40.800 0.006 0.000 1.095 159 D HN 0.398 nan 8.370 nan 0.000 0.539 160 D N -1.420 119.013 120.400 0.055 0.000 2.178 160 D HA -0.148 4.492 4.640 0.000 0.000 0.202 160 D C 0.995 177.270 176.300 -0.041 0.000 0.974 160 D CA 1.021 55.058 54.000 0.063 0.000 0.841 160 D CB 0.071 40.919 40.800 0.082 0.000 0.953 160 D HN 0.347 nan 8.370 nan 0.000 0.478 161 D N -0.183 120.181 120.400 -0.061 0.000 2.178 161 D HA -0.134 4.506 4.640 0.000 0.000 0.202 161 D C 2.039 178.251 176.300 -0.147 0.000 0.974 161 D CA 0.470 54.402 54.000 -0.113 0.000 0.841 161 D CB 0.040 40.792 40.800 -0.080 0.000 0.953 161 D HN 0.268 nan 8.370 nan 0.000 0.478 162 L N 0.965 122.127 121.223 -0.102 0.000 2.131 162 L HA -0.014 4.327 4.340 0.000 0.000 0.206 162 L C 2.178 178.967 176.870 -0.135 0.000 1.087 162 L CA 1.113 55.882 54.840 -0.118 0.000 0.767 162 L CB -0.540 41.485 42.059 -0.057 0.000 0.917 162 L HN -0.070 nan 8.230 nan 0.000 0.441 163 L N -0.614 120.567 121.223 -0.069 0.000 2.042 163 L HA -0.212 4.128 4.340 0.000 0.000 0.210 163 L C 2.776 179.575 176.870 -0.118 0.000 1.076 163 L CA 1.409 56.241 54.840 -0.013 0.000 0.749 163 L CB -0.503 41.637 42.059 0.135 0.000 0.893 163 L HN 0.256 nan 8.230 nan 0.000 0.432 164 R N -0.513 119.798 120.500 -0.316 0.000 2.075 164 R HA -0.159 4.181 4.340 0.000 0.000 0.232 164 R C 2.319 178.348 176.300 -0.450 0.000 1.126 164 R CA 1.249 57.038 56.100 -0.519 0.000 0.963 164 R CB -0.292 29.656 30.300 -0.586 0.000 0.858 164 R HN 0.495 nan 8.270 nan 0.000 0.435 165 Q N 0.176 119.677 119.800 -0.498 0.000 2.020 165 Q HA -0.119 4.221 4.340 0.000 0.000 0.202 165 Q C 2.285 177.765 176.000 -0.866 0.000 0.982 165 Q CA 1.538 56.818 55.803 -0.873 0.000 0.838 165 Q CB -0.099 28.171 28.738 -0.780 0.000 0.899 165 Q HN 0.148 nan 8.270 nan 0.000 0.423 166 V N 1.197 120.821 119.914 -0.482 0.000 2.332 166 V HA -0.323 3.797 4.120 0.000 0.000 0.248 166 V C 2.291 178.297 176.094 -0.147 0.000 1.055 166 V CA 1.946 64.079 62.300 -0.279 0.000 1.038 166 V CB -1.034 30.730 31.823 -0.099 0.000 0.651 166 V HN 0.418 nan 8.190 nan 0.000 0.450 167 A N -0.596 122.143 122.820 -0.135 0.000 1.902 167 A HA -0.195 4.125 4.320 0.000 0.000 0.217 167 A C 2.467 180.030 177.584 -0.036 0.000 1.181 167 A CA 2.269 54.283 52.037 -0.039 0.000 0.623 167 A CB -0.613 18.397 19.000 0.017 0.000 0.818 167 A HN 0.520 nan 8.150 nan 0.000 0.443 168 S N -1.312 114.303 115.700 -0.141 0.000 2.387 168 S HA -0.040 4.430 4.470 0.000 0.000 0.226 168 S C 1.787 176.491 174.600 0.174 0.000 1.026 168 S CA 1.119 59.297 58.200 -0.036 0.000 0.972 168 S CB -0.380 62.747 63.200 -0.121 0.000 0.814 168 S HN 0.661 nan 8.310 nan 0.000 0.477 169 Y N 1.549 121.805 120.300 -0.074 0.000 2.301 169 Y HA 0.329 4.879 4.550 0.001 0.000 0.295 169 Y C 1.871 177.907 175.900 0.225 0.000 1.119 169 Y CA -0.740 57.347 58.100 -0.021 0.000 1.162 169 Y CB -1.333 36.903 38.460 -0.373 0.000 1.046 169 Y HN 0.173 nan 8.280 nan 0.000 0.538 170 G N 1.528 110.580 108.800 0.419 0.000 2.594 170 G HA2 0.438 4.398 3.960 0.000 0.000 0.243 170 G HA3 0.438 4.398 3.960 0.000 0.000 0.243 170 G C -0.023 174.976 174.900 0.165 0.000 1.229 170 G CA -0.365 44.964 45.100 0.383 0.000 0.843 170 G HN -0.031 nan 8.290 nan 0.000 0.578 171 R N -0.472 120.066 120.500 0.064 0.000 2.764 171 R HA 0.616 4.956 4.340 0.000 0.000 0.270 171 R C 0.805 177.069 176.300 -0.060 0.000 1.014 171 R CA -0.032 56.090 56.100 0.037 0.000 0.904 171 R CB 1.075 31.415 30.300 0.067 0.000 1.236 171 R HN 1.328 nan 8.270 nan 0.000 0.466 172 G N 0.766 109.562 108.800 -0.007 0.000 4.754 172 G HA2 -0.359 3.601 3.960 0.000 0.000 0.222 172 G HA3 -0.359 3.601 3.960 0.000 0.000 0.222 172 G C -0.503 174.378 174.900 -0.031 0.000 1.377 172 G CA 1.125 46.141 45.100 -0.140 0.000 0.942 172 G HN 0.825 nan 8.290 nan 0.000 0.671 173 Y N -1.304 118.859 120.300 -0.228 0.000 2.641 173 Y HA 0.681 5.231 4.550 0.000 0.000 0.333 173 Y C -0.571 175.294 175.900 -0.059 0.000 1.174 173 Y CA -0.539 57.490 58.100 -0.117 0.000 1.057 173 Y CB 0.654 39.099 38.460 -0.026 0.000 1.322 173 Y HN 0.320 nan 8.280 nan 0.000 0.457 174 T N 3.004 117.583 114.554 0.042 0.000 2.767 174 T HA 0.206 4.556 4.350 0.000 0.000 0.284 174 T C -1.455 173.337 174.700 0.153 0.000 0.973 174 T CA -0.288 61.822 62.100 0.016 0.000 0.996 174 T CB 0.322 69.209 68.868 0.032 0.000 0.927 174 T HN 0.580 nan 8.240 nan 0.000 0.456 175 Y N 4.460 124.761 120.300 0.000 0.000 2.539 175 Y HA 0.452 5.002 4.550 0.001 0.000 0.352 175 Y C -0.217 175.701 175.900 0.030 0.000 1.004 175 Y CA -1.018 57.150 58.100 0.114 0.000 1.278 175 Y CB -0.019 38.478 38.460 0.063 0.000 1.136 175 Y HN 0.516 nan 8.280 nan 0.000 0.528 193 L N 1.829 123.143 121.223 0.152 0.000 2.005 193 L HA -0.100 4.240 4.340 0.000 0.000 0.207 193 L C 2.316 179.241 176.870 0.091 0.000 1.072 193 L CA 2.630 57.558 54.840 0.147 0.000 0.744 193 L CB -0.929 41.234 42.059 0.173 0.000 0.895 193 L HN 0.779 nan 8.230 nan 0.000 0.433 194 H N -2.639 116.476 119.070 0.075 0.000 2.426 194 H HA -0.244 4.313 4.556 0.000 0.000 0.298 194 H C 2.235 177.587 175.328 0.041 0.000 1.107 194 H CA 2.052 58.126 56.048 0.042 0.000 1.298 194 H CB -0.780 29.003 29.762 0.036 0.000 1.377 194 H HN 0.591 nan 8.280 nan 0.000 0.519 195 H N 1.208 119.770 119.070 -0.847 0.000 2.293 195 H HA -0.105 4.451 4.556 0.000 0.000 0.300 195 H C 2.119 177.288 175.328 -0.264 0.000 1.082 195 H CA 1.942 57.619 56.048 -0.619 0.000 1.308 195 H CB -0.066 29.428 29.762 -0.446 0.000 1.375 195 H HN 0.466 nan 8.280 nan 0.000 0.495 196 L N 0.397 121.547 121.223 -0.122 0.000 1.994 196 L HA -0.208 4.132 4.340 0.000 0.000 0.208 196 L C 3.021 179.804 176.870 -0.146 0.000 1.071 196 L CA 1.229 56.011 54.840 -0.097 0.000 0.745 196 L CB -0.510 41.576 42.059 0.046 0.000 0.892 196 L HN 0.260 nan 8.230 nan 0.000 0.431 197 I N -0.175 120.336 120.570 -0.098 0.000 2.118 197 I HA -0.304 3.866 4.170 0.000 0.000 0.241 197 I C 2.525 178.562 176.117 -0.134 0.000 1.070 197 I CA 1.417 62.665 61.300 -0.087 0.000 1.327 197 I CB -0.310 37.668 38.000 -0.036 0.000 1.034 197 I HN 0.251 nan 8.210 nan 0.000 0.405 198 E N 0.616 120.718 120.200 -0.163 0.000 2.150 198 E HA -0.151 4.199 4.350 0.000 0.000 0.193 198 E C 2.103 178.511 176.600 -0.319 0.000 0.985 198 E CA 0.825 57.113 56.400 -0.187 0.000 0.814 198 E CB -0.040 29.585 29.700 -0.125 0.000 0.752 198 E HN 0.169 nan 8.360 nan 0.000 0.466 199 K N 0.056 120.193 120.400 -0.437 0.000 2.103 199 K HA -0.008 4.313 4.320 0.000 0.000 0.204 199 K C 2.094 178.343 176.600 -0.585 0.000 1.052 199 K CA 0.625 56.538 56.287 -0.624 0.000 0.945 199 K CB -0.326 31.811 32.500 -0.605 0.000 0.722 199 K HN 0.210 nan 8.250 nan 0.000 0.443 200 L N 0.891 121.945 121.223 -0.282 0.000 2.017 200 L HA -0.204 4.136 4.340 0.000 0.000 0.208 200 L C 2.365 179.144 176.870 -0.152 0.000 1.073 200 L CA 1.495 56.256 54.840 -0.132 0.000 0.745 200 L CB -0.343 41.672 42.059 -0.073 0.000 0.894 200 L HN 0.120 nan 8.230 nan 0.000 0.432 201 K N -0.240 120.062 120.400 -0.164 0.000 2.097 201 K HA -0.246 4.075 4.320 0.000 0.000 0.206 201 K C 2.030 178.524 176.600 -0.175 0.000 1.049 201 K CA 1.493 57.719 56.287 -0.102 0.000 0.933 201 K CB -0.161 32.291 32.500 -0.081 0.000 0.717 201 K HN 0.331 nan 8.250 nan 0.000 0.442 202 E N 0.212 120.192 120.200 -0.367 0.000 2.077 202 E HA -0.188 4.162 4.350 0.000 0.000 0.193 202 E C 1.040 177.239 176.600 -0.667 0.000 0.989 202 E CA 1.141 57.237 56.400 -0.506 0.000 0.800 202 E CB 0.079 29.378 29.700 -0.669 0.000 0.746 202 E HN 0.328 nan 8.360 nan 0.000 0.452 203 Y N -0.226 119.839 120.300 -0.392 0.000 2.490 203 Y HA 0.080 4.630 4.550 0.001 0.000 0.281 203 Y C -0.019 175.680 175.900 -0.336 0.000 1.174 203 Y CA 0.410 58.279 58.100 -0.386 0.000 1.295 203 Y CB -0.206 38.125 38.460 -0.215 0.000 1.062 203 Y HN 0.131 nan 8.280 nan 0.000 0.522 204 H N -1.777 117.325 119.070 0.052 0.000 2.819 204 H HA -0.115 4.441 4.556 -0.000 0.000 0.315 204 H C 0.693 176.034 175.328 0.022 0.000 1.242 204 H CA 0.057 56.117 56.048 0.021 0.000 1.157 204 H CB -1.622 28.157 29.762 0.028 0.000 1.451 204 H HN 0.350 nan 8.280 nan 0.000 0.430 205 A N 0.025 122.895 122.820 0.084 0.000 2.346 205 A HA 0.711 5.031 4.320 0.000 0.000 0.252 205 A C 1.010 178.608 177.584 0.024 0.000 1.089 205 A CA 0.111 52.179 52.037 0.052 0.000 0.797 205 A CB 0.498 19.514 19.000 0.027 0.000 1.047 205 A HN 0.791 nan 8.150 nan 0.000 0.494 206 A N 1.348 124.177 122.820 0.015 0.000 2.466 206 A HA 0.495 4.815 4.320 0.000 0.000 0.238 206 A C -2.243 175.283 177.584 -0.097 0.000 1.074 206 A CA -0.900 51.125 52.037 -0.020 0.000 0.774 206 A CB -0.895 18.102 19.000 -0.004 0.000 1.015 206 A HN 0.612 nan 8.150 nan 0.000 0.498 207 P HA 0.132 nan 4.420 nan 0.000 0.261 207 P C -0.358 176.794 177.300 -0.248 0.000 1.173 207 P CA 0.911 63.743 63.100 -0.446 0.000 0.760 207 P CB 0.392 31.337 31.700 -1.260 0.000 0.783 208 A N 4.519 127.240 122.820 -0.164 0.000 2.363 208 A HA 0.480 4.801 4.320 0.000 0.000 0.270 208 A C -0.402 177.141 177.584 -0.070 0.000 1.121 208 A CA -0.315 51.681 52.037 -0.068 0.000 0.800 208 A CB -0.108 18.848 19.000 -0.074 0.000 1.052 208 A HN 0.520 nan 8.150 nan 0.000 0.493 209 L N 2.854 124.053 121.223 -0.040 0.000 2.343 209 L HA 0.305 4.645 4.340 0.000 0.000 0.278 209 L C 0.286 176.978 176.870 -0.297 0.000 0.996 209 L CA -0.484 54.269 54.840 -0.145 0.000 0.831 209 L CB 1.596 43.507 42.059 -0.247 0.000 1.232 209 L HN 0.761 nan 8.230 nan 0.000 0.413 210 Q N 1.458 121.087 119.800 -0.284 0.000 2.337 210 Q HA 0.196 4.537 4.340 0.000 0.000 0.270 210 Q C 0.531 176.254 176.000 -0.461 0.000 1.002 210 Q CA 0.289 55.844 55.803 -0.414 0.000 0.888 210 Q CB 1.628 30.194 28.738 -0.287 0.000 1.222 210 Q HN 0.864 nan 8.270 nan 0.000 0.400 211 G N 3.011 111.454 108.800 -0.595 0.000 4.110 211 G HA2 0.139 4.100 3.960 0.000 0.000 0.292 211 G HA3 0.139 4.100 3.960 0.000 0.000 0.292 211 G C -0.675 174.258 174.900 0.055 0.000 1.020 211 G CA -0.222 44.691 45.100 -0.311 0.000 0.808 211 G HN 0.426 nan 8.290 nan 0.000 0.474 212 F N 2.221 122.207 119.950 0.061 0.000 2.566 212 F HA 0.434 4.961 4.527 0.000 0.000 0.349 212 F C 1.447 177.293 175.800 0.077 0.000 1.245 212 F CA -1.152 56.896 58.000 0.079 0.000 1.169 212 F CB 0.362 39.401 39.000 0.064 0.000 1.470 212 F HN 0.172 nan 8.300 nan 0.000 0.634 213 G N 4.250 113.206 108.800 0.261 0.000 2.306 213 G HA2 -0.263 3.698 3.960 0.000 0.000 0.274 213 G HA3 -0.263 3.698 3.960 0.000 0.000 0.274 213 G C 0.027 175.032 174.900 0.175 0.000 0.890 213 G CA -0.396 44.816 45.100 0.186 0.000 1.298 213 G HN 0.438 nan 8.290 nan 0.000 0.445 214 I N 0.771 121.448 120.570 0.179 0.000 2.322 214 I HA 0.266 4.436 4.170 0.000 0.000 0.292 214 I C 0.898 177.159 176.117 0.240 0.000 1.060 214 I CA 0.072 61.480 61.300 0.181 0.000 1.309 214 I CB 1.087 39.190 38.000 0.172 0.000 1.415 214 I HN 0.172 nan 8.210 nan 0.000 0.492 215 S N 3.143 118.974 115.700 0.218 0.000 2.787 215 S HA 0.122 4.592 4.470 0.000 0.000 0.255 215 S C 0.378 175.154 174.600 0.293 0.000 1.051 215 S CA -0.384 57.997 58.200 0.302 0.000 1.124 215 S CB 0.548 63.865 63.200 0.196 0.000 1.104 215 S HN 0.769 nan 8.310 nan 0.000 0.623 216 S N 0.526 116.313 115.700 0.146 0.000 2.549 216 S HA 0.590 5.061 4.470 0.000 0.000 0.280 216 S C -2.850 171.722 174.600 -0.047 0.000 1.109 216 S CA -1.311 56.927 58.200 0.063 0.000 0.905 216 S CB 1.994 65.230 63.200 0.060 0.000 1.081 216 S HN -0.232 nan 8.310 nan 0.000 0.477 217 P HA -0.142 nan 4.420 nan 0.000 0.216 217 P C 1.305 178.550 177.300 -0.092 0.000 1.153 217 P CA 1.366 64.368 63.100 -0.163 0.000 0.858 217 P CB 0.119 31.730 31.700 -0.148 0.000 0.789 218 E N -0.462 119.710 120.200 -0.046 0.000 2.153 218 E HA -0.241 4.109 4.350 0.000 0.000 0.194 218 E C 1.991 178.587 176.600 -0.008 0.000 0.988 218 E CA 0.981 57.368 56.400 -0.022 0.000 0.811 218 E CB -0.231 29.466 29.700 -0.005 0.000 0.746 218 E HN 0.312 nan 8.360 nan 0.000 0.466 219 Q N -0.442 119.360 119.800 0.002 0.000 2.167 219 Q HA -0.123 4.217 4.340 0.000 0.000 0.202 219 Q C 2.225 178.235 176.000 0.016 0.000 0.970 219 Q CA 1.359 57.178 55.803 0.027 0.000 0.855 219 Q CB 0.259 29.031 28.738 0.056 0.000 0.911 219 Q HN 0.233 nan 8.270 nan 0.000 0.438 220 V N 0.757 120.662 119.914 -0.016 0.000 2.323 220 V HA -0.246 3.874 4.120 0.000 0.000 0.244 220 V C 2.404 178.492 176.094 -0.011 0.000 1.041 220 V CA 1.938 64.229 62.300 -0.015 0.000 1.025 220 V CB -0.777 30.997 31.823 -0.080 0.000 0.656 220 V HN 0.444 nan 8.190 nan 0.000 0.451 221 S N 1.440 117.125 115.700 -0.025 0.000 2.368 221 S HA -0.149 4.322 4.470 0.000 0.000 0.225 221 S C 2.146 176.745 174.600 -0.002 0.000 1.030 221 S CA 1.311 59.501 58.200 -0.016 0.000 0.999 221 S CB -0.668 62.518 63.200 -0.023 0.000 0.844 221 S HN 0.570 nan 8.310 nan 0.000 0.459 222 A N 2.439 125.262 122.820 0.004 0.000 1.883 222 A HA 0.184 4.504 4.320 0.000 0.000 0.217 222 A C 2.575 180.170 177.584 0.019 0.000 1.186 222 A CA 2.045 54.091 52.037 0.015 0.000 0.624 222 A CB -1.567 17.448 19.000 0.026 0.000 0.822 222 A HN 0.884 nan 8.150 nan 0.000 0.444 223 A N -0.723 122.107 122.820 0.016 0.000 1.902 223 A HA 0.005 4.325 4.320 0.000 0.000 0.217 223 A C 2.234 179.820 177.584 0.002 0.000 1.181 223 A CA 1.827 53.867 52.037 0.005 0.000 0.623 223 A CB -0.912 18.084 19.000 -0.007 0.000 0.818 223 A HN 0.417 nan 8.150 nan 0.000 0.443 224 V N -0.080 119.838 119.914 0.007 0.000 2.358 224 V HA -0.214 3.906 4.120 0.000 0.000 0.246 224 V C 2.619 178.717 176.094 0.007 0.000 1.047 224 V CA 2.132 64.437 62.300 0.009 0.000 1.035 224 V CB -0.791 31.040 31.823 0.014 0.000 0.658 224 V HN 0.637 nan 8.190 nan 0.000 0.452 225 R N 0.397 120.902 120.500 0.008 0.000 2.120 225 R HA -0.113 4.227 4.340 0.000 0.000 0.234 225 R C 2.109 178.416 176.300 0.012 0.000 1.123 225 R CA 1.451 57.556 56.100 0.007 0.000 0.975 225 R CB -0.340 29.963 30.300 0.006 0.000 0.866 225 R HN 0.493 nan 8.270 nan 0.000 0.446 226 A N -0.445 122.386 122.820 0.018 0.000 2.216 226 A HA 0.100 4.420 4.320 0.000 0.000 0.214 226 A C 1.368 178.968 177.584 0.027 0.000 1.160 226 A CA 1.118 53.174 52.037 0.033 0.000 0.725 226 A CB -0.234 18.793 19.000 0.045 0.000 0.784 226 A HN 0.601 nan 8.150 nan 0.000 0.472 227 G N -2.773 106.033 108.800 0.009 0.000 2.163 227 G HA2 0.170 4.131 3.960 0.000 0.000 0.213 227 G HA3 0.170 4.131 3.960 0.000 0.000 0.213 227 G C 0.321 175.207 174.900 -0.022 0.000 0.991 227 G CA 0.142 45.241 45.100 -0.003 0.000 0.653 227 G HN 1.503 nan 8.290 nan 0.000 0.518 228 A N 0.152 122.958 122.820 -0.023 0.000 2.340 228 A HA 0.856 5.176 4.320 0.000 0.000 0.268 228 A C 1.516 179.079 177.584 -0.035 0.000 1.100 228 A CA 0.887 52.896 52.037 -0.045 0.000 0.803 228 A CB 0.932 19.900 19.000 -0.055 0.000 1.043 228 A HN 1.679 nan 8.150 nan 0.000 0.488 229 A N 1.052 123.834 122.820 -0.063 0.000 2.206 229 A HA 0.493 4.813 4.320 0.000 0.000 0.211 229 A C 1.121 178.764 177.584 0.099 0.000 1.158 229 A CA 1.412 53.435 52.037 -0.023 0.000 0.761 229 A CB -0.614 18.238 19.000 -0.248 0.000 0.801 229 A HN 2.290 nan 8.150 nan 0.000 0.473 230 G N -2.933 105.894 108.800 0.045 0.000 2.317 230 G HA2 0.613 4.573 3.960 0.000 0.000 0.293 230 G HA3 0.613 4.573 3.960 0.000 0.000 0.293 230 G C -1.320 173.578 174.900 -0.005 0.000 1.287 230 G CA 0.023 45.159 45.100 0.059 0.000 0.850 230 G HN 1.236 nan 8.290 nan 0.000 0.515 231 A N -0.790 122.040 122.820 0.016 0.000 2.515 231 A HA 0.844 5.164 4.320 0.000 0.000 0.298 231 A C -1.019 176.544 177.584 -0.035 0.000 1.059 231 A CA -0.559 51.472 52.037 -0.009 0.000 0.698 231 A CB 1.292 20.338 19.000 0.077 0.000 1.289 231 A HN 0.918 nan 8.150 nan 0.000 0.404 232 I N 1.100 121.607 120.570 -0.105 0.000 2.441 232 I HA 0.534 4.704 4.170 0.000 0.000 0.295 232 I C 0.258 176.402 176.117 0.044 0.000 0.994 232 I CA -0.453 60.775 61.300 -0.119 0.000 1.144 232 I CB 2.140 40.036 38.000 -0.173 0.000 1.314 232 I HN 0.538 nan 8.210 nan 0.000 0.445 233 S N 3.344 119.098 115.700 0.089 0.000 2.605 233 S HA 0.685 5.155 4.470 0.000 0.000 0.308 233 S C 0.195 174.956 174.600 0.267 0.000 1.113 233 S CA -0.318 58.047 58.200 0.274 0.000 1.049 233 S CB 1.353 64.902 63.200 0.581 0.000 1.001 233 S HN 0.850 nan 8.310 nan 0.000 0.480 234 G N 2.332 111.289 108.800 0.261 0.000 2.710 234 G HA2 0.096 4.056 3.960 0.000 0.000 0.215 234 G HA3 0.096 4.056 3.960 0.000 0.000 0.215 234 G C 1.300 176.358 174.900 0.264 0.000 1.345 234 G CA 0.424 45.730 45.100 0.342 0.000 0.812 234 G HN 0.648 nan 8.290 nan 0.000 0.606 235 S N 1.532 117.342 115.700 0.183 0.000 2.380 235 S HA -0.176 4.294 4.470 0.000 0.000 0.229 235 S C 2.692 177.325 174.600 0.056 0.000 1.043 235 S CA 1.695 59.966 58.200 0.119 0.000 1.038 235 S CB -0.476 62.780 63.200 0.093 0.000 0.872 235 S HN 0.629 nan 8.310 nan 0.000 0.456 236 A N 1.644 124.495 122.820 0.052 0.000 1.908 236 A HA -0.090 4.231 4.320 0.000 0.000 0.218 236 A C 2.031 179.444 177.584 -0.284 0.000 1.181 236 A CA 1.284 53.250 52.037 -0.117 0.000 0.627 236 A CB -0.586 18.409 19.000 -0.008 0.000 0.818 236 A HN 0.426 nan 8.150 nan 0.000 0.445 237 I N 0.009 120.536 120.570 -0.072 0.000 2.163 237 I HA -0.170 4.000 4.170 0.000 0.000 0.240 237 I C 2.520 178.606 176.117 -0.052 0.000 1.081 237 I CA 1.320 62.593 61.300 -0.046 0.000 1.353 237 I CB -1.462 36.610 38.000 0.120 0.000 1.054 237 I HN 0.164 nan 8.210 nan 0.000 0.407 238 V N 1.741 121.661 119.914 0.011 0.000 2.392 238 V HA -0.283 3.837 4.120 0.000 0.000 0.249 238 V C 2.633 178.714 176.094 -0.021 0.000 1.059 238 V CA 1.925 64.230 62.300 0.009 0.000 1.051 238 V CB -1.045 30.819 31.823 0.068 0.000 0.658 238 V HN 0.479 nan 8.190 nan 0.000 0.455 239 K N 0.727 121.102 120.400 -0.041 0.000 2.044 239 K HA -0.227 4.093 4.320 0.000 0.000 0.210 239 K C 2.129 178.685 176.600 -0.073 0.000 1.049 239 K CA 2.283 58.536 56.287 -0.055 0.000 0.927 239 K CB -0.373 32.079 32.500 -0.079 0.000 0.713 239 K HN 0.464 nan 8.250 nan 0.000 0.443 240 I N 1.159 121.658 120.570 -0.118 0.000 2.264 240 I HA -0.297 3.873 4.170 0.000 0.000 0.248 240 I C 2.435 178.520 176.117 -0.052 0.000 1.111 240 I CA 1.177 62.417 61.300 -0.099 0.000 1.382 240 I CB -0.250 37.672 38.000 -0.131 0.000 1.060 240 I HN 0.220 nan 8.210 nan 0.000 0.418 241 I N 0.626 121.170 120.570 -0.044 0.000 2.142 241 I HA -0.273 3.897 4.170 0.000 0.000 0.240 241 I C 2.480 178.585 176.117 -0.021 0.000 1.078 241 I CA 1.539 62.823 61.300 -0.028 0.000 1.343 241 I CB -0.482 37.502 38.000 -0.028 0.000 1.046 241 I HN 0.241 nan 8.210 nan 0.000 0.405 242 E N 0.749 120.938 120.200 -0.019 0.000 2.118 242 E HA -0.294 4.057 4.350 0.000 0.000 0.195 242 E C 2.116 178.709 176.600 -0.012 0.000 0.992 242 E CA 1.238 57.631 56.400 -0.011 0.000 0.804 242 E CB -0.130 29.566 29.700 -0.006 0.000 0.741 242 E HN 0.413 nan 8.360 nan 0.000 0.458 243 K N 0.904 121.293 120.400 -0.018 0.000 2.062 243 K HA -0.076 4.244 4.320 0.000 0.000 0.205 243 K C 0.785 177.378 176.600 -0.011 0.000 1.051 243 K CA 1.134 57.412 56.287 -0.015 0.000 0.941 243 K CB 0.127 32.613 32.500 -0.022 0.000 0.719 243 K HN -0.027 nan 8.250 nan 0.000 0.440 244 N N 1.161 119.853 118.700 -0.013 0.000 2.327 244 N HA 0.036 4.776 4.740 0.000 0.000 0.231 244 N C 0.584 176.090 175.510 -0.006 0.000 1.130 244 N CA -0.182 52.864 53.050 -0.008 0.000 0.845 244 N CB 0.537 39.020 38.487 -0.007 0.000 1.073 244 N HN 0.073 nan 8.380 nan 0.000 0.496 245 L N 0.380 121.599 121.223 -0.006 0.000 2.127 245 L HA -0.085 4.255 4.340 0.000 0.000 0.211 245 L C 1.832 178.700 176.870 -0.002 0.000 1.089 245 L CA 1.487 56.324 54.840 -0.004 0.000 0.757 245 L CB -0.848 41.209 42.059 -0.003 0.000 0.899 245 L HN 0.301 nan 8.230 nan 0.000 0.434 246 A N -2.090 120.730 122.820 -0.001 0.000 2.178 246 A HA 0.080 4.400 4.320 0.000 0.000 0.211 246 A C 1.060 178.645 177.584 0.000 0.000 1.157 246 A CA 0.324 52.361 52.037 0.000 0.000 0.780 246 A CB -0.015 18.985 19.000 0.001 0.000 0.828 246 A HN 0.361 nan 8.150 nan 0.000 0.476 247 S N 0.724 116.424 115.700 -0.000 0.000 2.216 247 S HA 0.292 4.763 4.470 0.000 0.000 0.156 247 S C -2.141 172.460 174.600 0.001 0.000 1.665 247 S CA -0.819 57.381 58.200 0.001 0.000 1.262 247 S CB 1.355 64.556 63.200 0.001 0.000 1.207 247 S HN 0.286 nan 8.310 nan 0.000 0.427 248 P HA -0.175 nan 4.420 nan 0.000 0.216 248 P C 1.034 178.335 177.300 0.002 0.000 1.150 248 P CA 1.284 64.384 63.100 -0.000 0.000 0.843 248 P CB 0.333 32.032 31.700 -0.000 0.000 0.787 249 K N -0.397 120.005 120.400 0.004 0.000 2.097 249 K HA -0.067 4.253 4.320 0.000 0.000 0.205 249 K C 2.425 179.030 176.600 0.007 0.000 1.050 249 K CA 1.113 57.403 56.287 0.006 0.000 0.938 249 K CB -0.889 31.615 32.500 0.005 0.000 0.718 249 K HN 0.022 nan 8.250 nan 0.000 0.442 250 Q N -0.214 119.589 119.800 0.006 0.000 2.230 250 Q HA -0.020 4.320 4.340 0.000 0.000 0.202 250 Q C 1.961 177.966 176.000 0.008 0.000 0.963 250 Q CA 0.938 56.746 55.803 0.007 0.000 0.866 250 Q CB -0.035 28.706 28.738 0.005 0.000 0.931 250 Q HN 0.385 nan 8.270 nan 0.000 0.452 251 M N -0.441 119.162 119.600 0.005 0.000 2.067 251 M HA -0.213 4.267 4.480 0.000 0.000 0.260 251 M C 1.467 177.773 176.300 0.011 0.000 1.069 251 M CA 1.266 56.567 55.300 0.002 0.000 1.117 251 M CB -0.006 32.592 32.600 -0.003 0.000 1.334 251 M HN 0.162 nan 8.290 nan 0.000 0.407 252 L N 0.774 122.004 121.223 0.012 0.000 2.012 252 L HA -0.143 4.197 4.340 0.000 0.000 0.210 252 L C 2.860 179.746 176.870 0.027 0.000 1.073 252 L CA 2.304 57.156 54.840 0.018 0.000 0.748 252 L CB -1.849 40.218 42.059 0.014 0.000 0.891 252 L HN 0.405 nan 8.230 nan 0.000 0.431 253 A N -0.901 121.933 122.820 0.023 0.000 1.908 253 A HA -0.230 4.090 4.320 0.000 0.000 0.218 253 A C 2.227 179.834 177.584 0.039 0.000 1.181 253 A CA 1.806 53.859 52.037 0.027 0.000 0.627 253 A CB -0.505 18.506 19.000 0.020 0.000 0.818 253 A HN 0.539 nan 8.150 nan 0.000 0.445 254 E N -0.379 119.843 120.200 0.037 0.000 2.072 254 E HA -0.116 4.234 4.350 0.000 0.000 0.191 254 E C 2.019 178.672 176.600 0.088 0.000 0.985 254 E CA 0.949 57.379 56.400 0.050 0.000 0.801 254 E CB -0.280 29.434 29.700 0.024 0.000 0.750 254 E HN 0.627 nan 8.360 nan 0.000 0.452 255 L N 0.643 121.912 121.223 0.077 0.000 2.017 255 L HA -0.212 4.128 4.340 0.000 0.000 0.208 255 L C 2.801 179.763 176.870 0.153 0.000 1.073 255 L CA 1.239 56.151 54.840 0.121 0.000 0.745 255 L CB -0.329 41.776 42.059 0.076 0.000 0.894 255 L HN 0.068 nan 8.230 nan 0.000 0.432 256 R N -0.359 120.197 120.500 0.094 0.000 2.083 256 R HA -0.176 4.165 4.340 0.000 0.000 0.237 256 R C 2.428 178.771 176.300 0.071 0.000 1.137 256 R CA 1.973 58.117 56.100 0.073 0.000 0.951 256 R CB -0.150 30.177 30.300 0.045 0.000 0.851 256 R HN 0.218 nan 8.270 nan 0.000 0.434 257 S N 0.179 115.925 115.700 0.078 0.000 2.368 257 S HA -0.165 4.305 4.470 0.000 0.000 0.225 257 S C 1.457 176.104 174.600 0.078 0.000 1.030 257 S CA 1.400 59.638 58.200 0.064 0.000 0.999 257 S CB -0.445 62.796 63.200 0.068 0.000 0.844 257 S HN 0.381 nan 8.310 nan 0.000 0.459 258 F N 2.531 122.475 119.950 -0.010 0.000 2.075 258 F HA -0.126 4.402 4.527 0.001 0.000 0.297 258 F C 2.197 177.963 175.800 -0.057 0.000 1.113 258 F CA 1.118 59.105 58.000 -0.023 0.000 1.218 258 F CB -0.704 38.305 39.000 0.016 0.000 0.984 258 F HN -0.042 nan 8.300 nan 0.000 0.472 259 V N 0.515 120.439 119.914 0.017 0.000 2.332 259 V HA -0.323 3.797 4.120 0.000 0.000 0.248 259 V C 2.694 178.676 176.094 -0.186 0.000 1.055 259 V CA 2.096 64.368 62.300 -0.046 0.000 1.038 259 V CB -1.321 30.620 31.823 0.197 0.000 0.651 259 V HN 0.598 nan 8.190 nan 0.000 0.450 260 S N 1.090 116.728 115.700 -0.104 0.000 2.382 260 S HA -0.169 4.301 4.470 0.000 0.000 0.228 260 S C 2.096 176.584 174.600 -0.188 0.000 1.027 260 S CA 1.410 59.546 58.200 -0.106 0.000 0.991 260 S CB -0.565 62.605 63.200 -0.051 0.000 0.823 260 S HN 0.583 nan 8.310 nan 0.000 0.469 261 A N 2.410 125.084 122.820 -0.242 0.000 1.877 261 A HA 0.064 4.384 4.320 0.000 0.000 0.216 261 A C 2.412 179.744 177.584 -0.420 0.000 1.186 261 A CA 1.776 53.648 52.037 -0.275 0.000 0.620 261 A CB -0.669 18.182 19.000 -0.248 0.000 0.822 261 A HN 0.500 nan 8.150 nan 0.000 0.443 262 M N -0.649 118.516 119.600 -0.726 0.000 2.132 262 M HA -0.095 4.385 4.480 0.000 0.000 0.263 262 M C 2.077 177.922 176.300 -0.758 0.000 1.065 262 M CA 1.904 56.596 55.300 -1.012 0.000 1.122 262 M CB -1.064 30.319 32.600 -2.029 0.000 1.365 262 M HN 0.414 nan 8.290 nan 0.000 0.411 263 K N 0.991 121.063 120.400 -0.547 0.000 2.057 263 K HA 0.029 4.349 4.320 0.000 0.000 0.206 263 K C 1.894 178.408 176.600 -0.144 0.000 1.050 263 K CA 1.721 57.888 56.287 -0.199 0.000 0.935 263 K CB -0.630 31.842 32.500 -0.046 0.000 0.715 263 K HN 0.199 nan 8.250 nan 0.000 0.439 264 A N 0.564 123.287 122.820 -0.161 0.000 1.940 264 A HA -0.090 4.230 4.320 0.000 0.000 0.219 264 A C 2.294 179.815 177.584 -0.106 0.000 1.176 264 A CA 2.047 54.018 52.037 -0.111 0.000 0.631 264 A CB -0.975 17.960 19.000 -0.107 0.000 0.814 264 A HN 0.423 nan 8.150 nan 0.000 0.446 265 A N 0.026 122.755 122.820 -0.151 0.000 2.168 265 A HA 0.061 4.381 4.320 0.000 0.000 0.215 265 A C 2.312 179.848 177.584 -0.080 0.000 1.152 265 A CA 1.772 53.736 52.037 -0.122 0.000 0.716 265 A CB -0.634 18.268 19.000 -0.164 0.000 0.794 265 A HN 0.903 nan 8.150 nan 0.000 0.465 266 S N 0.448 116.108 115.700 -0.067 0.000 2.439 266 S HA -0.106 4.364 4.470 0.000 0.000 0.224 266 S C 1.920 176.517 174.600 -0.005 0.000 1.029 266 S CA 0.647 58.838 58.200 -0.016 0.000 0.946 266 S CB -0.292 62.922 63.200 0.023 0.000 0.797 266 S HN 0.787 nan 8.310 nan 0.000 0.504 267 R N 1.489 121.979 120.500 -0.016 0.000 2.128 267 R HA 0.594 4.934 4.340 0.000 0.000 0.211 267 R C 1.025 177.316 176.300 -0.014 0.000 1.067 267 R CA 0.684 56.779 56.100 -0.009 0.000 1.010 267 R CB -0.202 30.092 30.300 -0.010 0.000 0.922 267 R HN 0.398 nan 8.270 nan 0.000 0.457 268 A N 0.000 122.804 122.820 -0.026 0.000 2.254 268 A HA 0.000 4.320 4.320 0.000 0.000 0.244 268 A CA 0.000 52.021 52.037 -0.027 0.000 0.836 268 A CB 0.000 18.983 19.000 -0.029 0.000 0.831 268 A HN 0.000 nan 8.150 nan 0.000 0.486