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 1j21_1_D DATA FIRST_RESID 1 DATA SEQUENCE MKIVLAYSGG LDTSIILKWL KETYRAEVIA FTADIGQGEE VEEAREKALR DATA SEQUENCE TGASKAIALD LKEEFVRDFV FPMMRAGAVY EGYYLLGTSI ARPLIAKHLV DATA SEQUENCE RIAEEEGAEA IAHGATGKGN DQVRFELTAY ALKPDIKVIA PWREWSFQGR DATA SEQUENCE KEMIAYAEAH GIPVPXXXXX PYSMDANLLH ISYEGGVLED PWAEPPKGMF DATA SEQUENCE RMTQDPEEAP DAPEYVEVEF FEGDPVAVNG ERLSPAALLQ RLNEIGGRHG DATA SEQUENCE VGRVDIVENR FVGMKSRGVY ETPGGTILYH ARRAVESLTL DREVLHQRDM DATA SEQUENCE LSPKYAELVY YGFWYAPERE ALQAYFDHVA RSVTGVARLK LYKGNVYVVG DATA SEQUENCE RKAPKSLYRX XXXXXXXXXG YDQKDAEGFI KIQALRLRVR ALVER 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 0.000 176.306 176.300 0.011 0.000 1.140 1 M CA 0.000 55.313 55.300 0.022 0.000 0.988 1 M CB 0.000 32.627 32.600 0.045 0.000 1.302 2 K N 4.770 125.168 120.400 -0.003 0.000 2.316 2 K HA 0.803 5.124 4.320 0.002 0.000 0.251 2 K C -1.388 175.194 176.600 -0.030 0.000 0.934 2 K CA -0.713 55.567 56.287 -0.011 0.000 0.802 2 K CB 2.591 35.085 32.500 -0.010 0.000 1.171 2 K HN 0.598 nan 8.250 nan 0.000 0.426 3 I N 2.150 122.699 120.570 -0.036 0.000 2.499 3 I HA 0.222 4.393 4.170 0.002 0.000 0.288 3 I C -0.655 175.441 176.117 -0.034 0.000 1.048 3 I CA -1.247 60.018 61.300 -0.058 0.000 1.062 3 I CB 2.137 40.080 38.000 -0.095 0.000 1.238 3 I HN 0.193 nan 8.210 nan 0.000 0.426 4 V N 6.638 126.531 119.914 -0.034 0.000 2.385 4 V HA 0.251 4.372 4.120 0.002 0.000 0.269 4 V C -0.139 175.957 176.094 0.005 0.000 1.043 4 V CA -0.440 61.855 62.300 -0.007 0.000 0.906 4 V CB 1.337 33.146 31.823 -0.023 0.000 0.995 4 V HN 0.401 nan 8.190 nan 0.000 0.467 5 L N 5.589 126.838 121.223 0.042 0.000 2.295 5 L HA 0.787 5.128 4.340 0.002 0.000 0.285 5 L C 0.555 177.499 176.870 0.125 0.000 1.035 5 L CA -0.211 54.663 54.840 0.057 0.000 0.806 5 L CB 1.363 43.465 42.059 0.072 0.000 1.214 5 L HN 0.666 nan 8.230 nan 0.000 0.426 6 A N 5.020 127.879 122.820 0.065 0.000 2.457 6 A HA 0.227 4.548 4.320 0.002 0.000 0.298 6 A C -1.104 176.530 177.584 0.084 0.000 1.288 6 A CA -0.109 51.970 52.037 0.070 0.000 0.956 6 A CB -0.909 18.014 19.000 -0.128 0.000 1.135 6 A HN 0.668 nan 8.150 nan 0.000 0.535 7 Y N 3.248 123.527 120.300 -0.036 0.000 2.335 7 Y HA 0.361 4.912 4.550 0.002 0.000 0.339 7 Y C 1.295 177.143 175.900 -0.087 0.000 0.987 7 Y CA -0.177 57.898 58.100 -0.041 0.000 1.140 7 Y CB 1.613 40.061 38.460 -0.020 0.000 1.173 7 Y HN 0.650 nan 8.280 nan 0.000 0.486 8 S N 2.451 117.860 115.700 -0.485 0.000 2.492 8 S HA 0.278 4.749 4.470 0.002 0.000 0.218 8 S C 1.417 175.683 174.600 -0.557 0.000 1.016 8 S CA 0.489 58.447 58.200 -0.403 0.000 0.916 8 S CB 0.076 63.130 63.200 -0.244 0.000 0.791 8 S HN 1.539 nan 8.310 nan 0.000 0.513 9 G N 0.286 108.430 108.800 -1.093 0.000 2.184 9 G HA2 -0.030 3.932 3.960 0.002 0.000 0.206 9 G HA3 -0.030 3.932 3.960 0.002 0.000 0.206 9 G C 0.466 175.143 174.900 -0.372 0.000 0.995 9 G CA -0.119 44.506 45.100 -0.791 0.000 0.651 9 G HN 0.999 nan 8.290 nan 0.000 0.511 10 G N -0.625 107.987 108.800 -0.314 0.000 2.535 10 G HA2 0.574 4.535 3.960 0.002 0.000 0.282 10 G HA3 0.574 4.535 3.960 0.002 0.000 0.282 10 G C 1.203 176.071 174.900 -0.053 0.000 1.350 10 G CA 0.166 45.187 45.100 -0.132 0.000 1.039 10 G HN 0.837 nan 8.290 nan 0.000 0.509 11 L N -0.519 120.697 121.223 -0.011 0.000 2.017 11 L HA -0.039 4.302 4.340 0.002 0.000 0.208 11 L C 2.220 179.116 176.870 0.045 0.000 1.073 11 L CA 2.367 57.218 54.840 0.018 0.000 0.745 11 L CB -0.683 41.377 42.059 0.002 0.000 0.894 11 L HN 0.489 nan 8.230 nan 0.000 0.432 12 D N -0.763 119.676 120.400 0.066 0.000 2.084 12 D HA -0.175 4.466 4.640 0.002 0.000 0.194 12 D C 2.189 178.582 176.300 0.155 0.000 0.990 12 D CA 2.158 56.237 54.000 0.132 0.000 0.826 12 D CB -0.590 40.370 40.800 0.268 0.000 0.971 12 D HN 0.556 nan 8.370 nan 0.000 0.453 13 T N -2.082 112.542 114.554 0.117 0.000 3.007 13 T HA -0.011 4.341 4.350 0.002 0.000 0.270 13 T C 2.010 176.916 174.700 0.344 0.000 1.107 13 T CA 0.998 63.198 62.100 0.168 0.000 1.118 13 T CB -0.089 68.781 68.868 0.003 0.000 0.889 13 T HN -0.106 nan 8.240 nan 0.000 0.506 14 S N 1.247 117.124 115.700 0.295 0.000 2.362 14 S HA 0.216 4.687 4.470 0.002 0.000 0.221 14 S C 1.930 176.667 174.600 0.228 0.000 1.032 14 S CA 0.577 58.986 58.200 0.350 0.000 0.973 14 S CB -0.347 63.000 63.200 0.245 0.000 0.849 14 S HN 0.456 nan 8.310 nan 0.000 0.465 15 I N 1.627 122.303 120.570 0.177 0.000 2.208 15 I HA -0.204 3.967 4.170 0.002 0.000 0.245 15 I C 1.985 178.285 176.117 0.304 0.000 1.097 15 I CA 1.279 62.697 61.300 0.197 0.000 1.363 15 I CB -0.389 37.619 38.000 0.013 0.000 1.051 15 I HN 0.250 nan 8.210 nan 0.000 0.413 16 I N 0.274 121.015 120.570 0.285 0.000 2.286 16 I HA -0.303 3.869 4.170 0.002 0.000 0.248 16 I C 2.524 178.843 176.117 0.336 0.000 1.115 16 I CA 1.256 62.756 61.300 0.333 0.000 1.392 16 I CB -0.184 37.928 38.000 0.187 0.000 1.065 16 I HN 0.280 nan 8.210 nan 0.000 0.418 17 L N 0.616 121.994 121.223 0.257 0.000 2.046 17 L HA -0.216 4.125 4.340 0.002 0.000 0.208 17 L C 2.663 179.633 176.870 0.168 0.000 1.077 17 L CA 1.529 56.468 54.840 0.165 0.000 0.747 17 L CB -0.265 41.824 42.059 0.050 0.000 0.896 17 L HN 0.120 nan 8.230 nan 0.000 0.432 18 K N -0.742 119.765 120.400 0.178 0.000 2.025 18 K HA -0.252 4.070 4.320 0.002 0.000 0.207 18 K C 1.761 178.489 176.600 0.214 0.000 1.049 18 K CA 1.843 58.197 56.287 0.112 0.000 0.933 18 K CB -0.816 31.643 32.500 -0.068 0.000 0.714 18 K HN 0.464 nan 8.250 nan 0.000 0.438 19 W N 2.168 123.580 121.300 0.187 0.000 2.321 19 W HA -0.202 4.459 4.660 0.002 0.000 0.306 19 W C 1.818 178.453 176.519 0.194 0.000 1.217 19 W CA 1.517 58.992 57.345 0.217 0.000 1.257 19 W CB -0.323 29.294 29.460 0.261 0.000 1.145 19 W HN -0.030 nan 8.180 nan 0.000 0.509 20 L N 0.345 121.840 121.223 0.453 0.000 2.083 20 L HA -0.228 4.114 4.340 0.002 0.000 0.209 20 L C 2.479 179.436 176.870 0.145 0.000 1.083 20 L CA 1.554 56.585 54.840 0.319 0.000 0.752 20 L CB -0.763 41.448 42.059 0.254 0.000 0.899 20 L HN -0.023 nan 8.230 nan 0.000 0.433 21 K N -0.101 120.357 120.400 0.097 0.000 2.031 21 K HA -0.137 4.184 4.320 0.002 0.000 0.205 21 K C 1.990 178.588 176.600 -0.002 0.000 1.049 21 K CA 1.253 57.571 56.287 0.052 0.000 0.939 21 K CB -0.094 32.437 32.500 0.051 0.000 0.717 21 K HN 0.353 nan 8.250 nan 0.000 0.438 22 E N 0.311 120.489 120.200 -0.037 0.000 2.051 22 E HA -0.136 4.215 4.350 0.002 0.000 0.192 22 E C 2.059 178.520 176.600 -0.232 0.000 0.991 22 E CA 1.471 57.816 56.400 -0.091 0.000 0.799 22 E CB -0.168 29.507 29.700 -0.041 0.000 0.748 22 E HN 0.270 nan 8.360 nan 0.000 0.449 23 T N 0.109 114.399 114.554 -0.440 0.000 2.812 23 T HA -0.110 4.241 4.350 0.002 0.000 0.264 23 T C 1.257 175.605 174.700 -0.587 0.000 1.042 23 T CA 1.167 62.865 62.100 -0.671 0.000 1.140 23 T CB -0.176 67.908 68.868 -1.306 0.000 0.870 23 T HN 0.202 nan 8.240 nan 0.000 0.445 24 Y N -0.195 119.967 120.300 -0.230 0.000 2.442 24 Y HA 0.455 5.006 4.550 0.002 0.000 0.250 24 Y C 0.998 176.850 175.900 -0.079 0.000 1.113 24 Y CA -0.694 57.334 58.100 -0.120 0.000 1.273 24 Y CB 0.325 38.743 38.460 -0.070 0.000 1.138 24 Y HN -0.126 nan 8.280 nan 0.000 0.522 25 R N 0.231 120.752 120.500 0.035 0.000 3.416 25 R HA -0.167 4.174 4.340 0.002 0.000 0.263 25 R C -0.702 175.625 176.300 0.046 0.000 1.053 25 R CA 0.589 56.700 56.100 0.019 0.000 0.705 25 R CB -1.615 28.678 30.300 -0.012 0.000 1.124 25 R HN 0.336 nan 8.270 nan 0.000 0.444 26 A N -0.327 122.535 122.820 0.070 0.000 2.346 26 A HA 0.667 4.988 4.320 0.002 0.000 0.313 26 A C -0.428 177.174 177.584 0.029 0.000 1.140 26 A CA -0.761 51.306 52.037 0.050 0.000 0.826 26 A CB 0.886 19.920 19.000 0.057 0.000 1.332 26 A HN 0.313 nan 8.150 nan 0.000 0.457 27 E N -0.184 120.025 120.200 0.015 0.000 2.354 27 E HA 0.404 4.755 4.350 0.002 0.000 0.269 27 E C -1.163 175.438 176.600 0.001 0.000 1.036 27 E CA -0.198 56.206 56.400 0.006 0.000 0.876 27 E CB 1.306 31.007 29.700 0.002 0.000 1.009 27 E HN 0.270 nan 8.360 nan 0.000 0.416 28 V N 4.977 124.889 119.914 -0.003 0.000 2.326 28 V HA 0.174 4.295 4.120 0.002 0.000 0.281 28 V C -0.461 175.621 176.094 -0.018 0.000 1.015 28 V CA -0.673 61.622 62.300 -0.008 0.000 0.823 28 V CB 0.629 32.451 31.823 -0.002 0.000 1.009 28 V HN 0.507 nan 8.190 nan 0.000 0.436 29 I N 4.847 125.413 120.570 -0.007 0.000 2.363 29 I HA 0.443 4.614 4.170 0.002 0.000 0.292 29 I C 0.913 177.046 176.117 0.027 0.000 1.075 29 I CA 0.447 61.751 61.300 0.006 0.000 1.333 29 I CB 1.088 39.096 38.000 0.015 0.000 1.415 29 I HN 0.642 nan 8.210 nan 0.000 0.502 30 A N 6.917 129.741 122.820 0.005 0.000 2.331 30 A HA 0.630 4.951 4.320 0.002 0.000 0.283 30 A C -0.803 176.883 177.584 0.170 0.000 1.142 30 A CA -0.234 51.819 52.037 0.026 0.000 0.812 30 A CB 0.202 19.094 19.000 -0.179 0.000 1.074 30 A HN 0.529 nan 8.150 nan 0.000 0.497 31 F N 1.898 121.884 119.950 0.061 0.000 2.536 31 F HA 0.586 5.114 4.527 0.002 0.000 0.322 31 F C -0.433 175.409 175.800 0.069 0.000 1.144 31 F CA -0.188 57.841 58.000 0.049 0.000 0.924 31 F CB 2.013 41.030 39.000 0.027 0.000 1.181 31 F HN 0.436 nan 8.300 nan 0.000 0.438 32 T N 5.613 119.780 114.554 -0.645 0.000 2.824 32 T HA 0.804 5.155 4.350 0.002 0.000 0.282 32 T C -0.736 173.413 174.700 -0.919 0.000 0.993 32 T CA -0.531 61.208 62.100 -0.601 0.000 0.967 32 T CB 1.353 70.091 68.868 -0.215 0.000 0.960 32 T HN 0.787 nan 8.240 nan 0.000 0.441 33 A N 2.322 124.664 122.820 -0.797 0.000 2.330 33 A HA 0.647 4.968 4.320 0.002 0.000 0.327 33 A C -0.575 176.812 177.584 -0.328 0.000 1.155 33 A CA -0.721 50.965 52.037 -0.585 0.000 0.803 33 A CB 0.836 19.547 19.000 -0.481 0.000 1.208 33 A HN 0.694 nan 8.150 nan 0.000 0.477 34 D N 2.448 122.708 120.400 -0.234 0.000 2.347 34 D HA 0.376 5.017 4.640 0.002 0.000 0.235 34 D C 0.392 176.596 176.300 -0.160 0.000 1.149 34 D CA -0.150 53.752 54.000 -0.163 0.000 0.850 34 D CB 0.491 41.229 40.800 -0.104 0.000 1.061 34 D HN 0.484 nan 8.370 nan 0.000 0.487 35 I N 0.608 121.062 120.570 -0.193 0.000 3.817 35 I HA 0.472 4.643 4.170 0.002 0.000 0.325 35 I C 0.830 176.876 176.117 -0.119 0.000 1.550 35 I CA -0.647 60.509 61.300 -0.239 0.000 1.100 35 I CB 0.454 38.110 38.000 -0.573 0.000 1.216 35 I HN 0.442 nan 8.210 nan 0.000 0.481 36 G N 2.325 111.086 108.800 -0.065 0.000 2.165 36 G HA2 -0.254 3.708 3.960 0.002 0.000 0.226 36 G HA3 -0.254 3.708 3.960 0.002 0.000 0.226 36 G C 0.301 175.190 174.900 -0.019 0.000 1.035 36 G CA 0.422 45.515 45.100 -0.011 0.000 0.744 36 G HN 0.554 nan 8.290 nan 0.000 0.501 37 Q N -0.334 119.431 119.800 -0.058 0.000 2.435 37 Q HA 0.415 4.756 4.340 0.002 0.000 0.207 37 Q C 2.029 178.006 176.000 -0.038 0.000 0.956 37 Q CA 1.375 57.144 55.803 -0.056 0.000 0.917 37 Q CB 0.180 28.865 28.738 -0.088 0.000 0.997 37 Q HN 1.792 nan 8.270 nan 0.000 0.497 38 G N -0.143 108.639 108.800 -0.029 0.000 2.142 38 G HA2 -0.195 3.766 3.960 0.002 0.000 0.225 38 G HA3 -0.195 3.766 3.960 0.002 0.000 0.225 38 G C -0.534 174.350 174.900 -0.027 0.000 1.015 38 G CA -0.070 45.019 45.100 -0.018 0.000 0.716 38 G HN 0.166 nan 8.290 nan 0.000 0.508 39 E N -0.263 119.911 120.200 -0.042 0.000 2.263 39 E HA 0.562 4.913 4.350 0.002 0.000 0.264 39 E C -0.403 176.171 176.600 -0.043 0.000 0.923 39 E CA -1.081 55.291 56.400 -0.046 0.000 0.802 39 E CB 1.615 31.275 29.700 -0.067 0.000 1.228 39 E HN 0.184 nan 8.360 nan 0.000 0.417 40 E N 1.344 121.523 120.200 -0.035 0.000 2.046 40 E HA 0.113 4.464 4.350 0.002 0.000 0.279 40 E C 0.705 177.284 176.600 -0.036 0.000 0.989 40 E CA -0.405 55.978 56.400 -0.029 0.000 0.798 40 E CB 0.705 30.396 29.700 -0.016 0.000 1.086 40 E HN 0.368 nan 8.360 nan 0.000 0.399 41 V N 2.536 122.421 119.914 -0.049 0.000 2.490 41 V HA -0.128 3.993 4.120 0.002 0.000 0.250 41 V C 1.585 177.660 176.094 -0.030 0.000 1.061 41 V CA 1.455 63.719 62.300 -0.061 0.000 1.064 41 V CB -0.339 31.427 31.823 -0.095 0.000 0.670 41 V HN 0.512 nan 8.190 nan 0.000 0.461 42 E N 0.642 120.831 120.200 -0.018 0.000 2.265 42 E HA -0.167 4.184 4.350 0.002 0.000 0.196 42 E C 2.207 178.813 176.600 0.010 0.000 0.996 42 E CA 1.477 57.876 56.400 -0.002 0.000 0.832 42 E CB -0.027 29.673 29.700 -0.001 0.000 0.756 42 E HN 0.829 nan 8.360 nan 0.000 0.491 43 E N 0.436 120.639 120.200 0.006 0.000 2.028 43 E HA -0.099 4.252 4.350 0.002 0.000 0.190 43 E C 2.120 178.747 176.600 0.045 0.000 0.984 43 E CA 0.848 57.258 56.400 0.018 0.000 0.800 43 E CB -0.125 29.579 29.700 0.007 0.000 0.758 43 E HN 0.158 nan 8.360 nan 0.000 0.448 44 A N 1.846 124.691 122.820 0.043 0.000 1.948 44 A HA -0.257 4.064 4.320 0.002 0.000 0.220 44 A C 2.125 179.833 177.584 0.206 0.000 1.177 44 A CA 1.669 53.778 52.037 0.119 0.000 0.636 44 A CB -0.560 18.451 19.000 0.019 0.000 0.815 44 A HN 0.081 nan 8.150 nan 0.000 0.449 45 R N -0.234 120.326 120.500 0.099 0.000 2.073 45 R HA -0.168 4.173 4.340 0.002 0.000 0.234 45 R C 2.071 178.394 176.300 0.038 0.000 1.134 45 R CA 1.856 57.995 56.100 0.066 0.000 0.952 45 R CB -0.253 30.066 30.300 0.031 0.000 0.850 45 R HN 0.734 nan 8.270 nan 0.000 0.433 46 E N 0.007 120.230 120.200 0.037 0.000 2.107 46 E HA -0.198 4.153 4.350 0.002 0.000 0.191 46 E C 1.923 178.538 176.600 0.026 0.000 0.982 46 E CA 0.878 57.292 56.400 0.022 0.000 0.809 46 E CB -0.040 29.672 29.700 0.020 0.000 0.756 46 E HN 0.274 nan 8.360 nan 0.000 0.459 47 K N 1.156 121.594 120.400 0.063 0.000 2.148 47 K HA -0.095 4.226 4.320 0.002 0.000 0.204 47 K C 2.112 178.732 176.600 0.033 0.000 1.050 47 K CA 0.971 57.307 56.287 0.082 0.000 0.942 47 K CB -0.038 32.552 32.500 0.150 0.000 0.724 47 K HN 0.070 nan 8.250 nan 0.000 0.446 48 A N 1.287 124.083 122.820 -0.041 0.000 1.902 48 A HA -0.106 4.215 4.320 0.002 0.000 0.217 48 A C 2.058 179.518 177.584 -0.206 0.000 1.181 48 A CA 1.191 53.006 52.037 -0.369 0.000 0.623 48 A CB -0.500 18.207 19.000 -0.488 0.000 0.818 48 A HN 0.304 nan 8.150 nan 0.000 0.443 49 L N -1.448 119.716 121.223 -0.099 0.000 2.056 49 L HA -0.120 4.221 4.340 0.002 0.000 0.207 49 L C 2.800 179.645 176.870 -0.042 0.000 1.078 49 L CA 1.481 56.285 54.840 -0.060 0.000 0.749 49 L CB -0.466 41.575 42.059 -0.030 0.000 0.901 49 L HN 0.365 nan 8.230 nan 0.000 0.433 50 R N -0.237 120.247 120.500 -0.026 0.000 2.073 50 R HA -0.146 4.195 4.340 0.002 0.000 0.234 50 R C 2.149 178.443 176.300 -0.010 0.000 1.134 50 R CA 1.963 58.058 56.100 -0.009 0.000 0.952 50 R CB -0.282 30.022 30.300 0.007 0.000 0.850 50 R HN 0.271 nan 8.270 nan 0.000 0.433 51 T N -1.301 113.240 114.554 -0.021 0.000 3.051 51 T HA 0.002 4.354 4.350 0.002 0.000 0.269 51 T C 1.079 175.766 174.700 -0.022 0.000 1.127 51 T CA 1.239 63.332 62.100 -0.013 0.000 1.107 51 T CB 0.250 69.107 68.868 -0.019 0.000 0.898 51 T HN 0.650 nan 8.240 nan 0.000 0.517 52 G N 0.415 109.191 108.800 -0.041 0.000 2.318 52 G HA2 0.082 4.043 3.960 0.002 0.000 0.172 52 G HA3 0.082 4.043 3.960 0.002 0.000 0.172 52 G C 0.234 175.107 174.900 -0.044 0.000 1.002 52 G CA -0.273 44.811 45.100 -0.027 0.000 0.697 52 G HN 0.771 nan 8.290 nan 0.000 0.483 53 A N 1.027 123.794 122.820 -0.088 0.000 2.498 53 A HA 0.598 4.919 4.320 0.002 0.000 0.239 53 A C 1.750 179.304 177.584 -0.049 0.000 1.068 53 A CA 1.355 53.340 52.037 -0.088 0.000 0.766 53 A CB 0.419 19.329 19.000 -0.150 0.000 1.003 53 A HN 1.637 nan 8.150 nan 0.000 0.497 54 S N 0.970 116.652 115.700 -0.031 0.000 2.496 54 S HA 0.103 4.574 4.470 0.002 0.000 0.224 54 S C 0.508 175.100 174.600 -0.013 0.000 0.996 54 S CA 0.960 59.150 58.200 -0.017 0.000 0.927 54 S CB -0.169 63.026 63.200 -0.009 0.000 0.774 54 S HN 0.829 nan 8.310 nan 0.000 0.524 55 K N -0.074 120.316 120.400 -0.016 0.000 2.575 55 K HA 0.572 4.893 4.320 0.002 0.000 0.255 55 K C -2.001 174.599 176.600 -0.000 0.000 0.953 55 K CA -0.374 55.911 56.287 -0.003 0.000 0.840 55 K CB 1.551 34.055 32.500 0.008 0.000 1.303 55 K HN 0.168 nan 8.250 nan 0.000 0.438 56 A N 5.179 128.003 122.820 0.007 0.000 2.342 56 A HA 0.788 5.109 4.320 0.002 0.000 0.323 56 A C -0.926 176.695 177.584 0.062 0.000 1.125 56 A CA -0.809 51.239 52.037 0.020 0.000 0.785 56 A CB 0.576 19.569 19.000 -0.012 0.000 1.221 56 A HN 0.639 nan 8.150 nan 0.000 0.463 57 I N 1.163 121.805 120.570 0.119 0.000 2.608 57 I HA 0.673 4.845 4.170 0.002 0.000 0.295 57 I C 0.168 176.368 176.117 0.139 0.000 1.049 57 I CA -0.605 60.795 61.300 0.166 0.000 1.063 57 I CB 2.326 40.492 38.000 0.277 0.000 1.248 57 I HN 0.718 nan 8.210 nan 0.000 0.424 58 A N 7.119 129.990 122.820 0.085 0.000 2.374 58 A HA 0.909 5.230 4.320 0.002 0.000 0.305 58 A C -1.209 176.392 177.584 0.028 0.000 1.053 58 A CA -0.422 51.605 52.037 -0.018 0.000 0.726 58 A CB 1.268 20.251 19.000 -0.029 0.000 1.229 58 A HN 0.655 nan 8.150 nan 0.000 0.431 59 L N 1.575 122.788 121.223 -0.016 0.000 2.401 59 L HA 0.430 4.771 4.340 0.002 0.000 0.266 59 L C -0.936 175.906 176.870 -0.047 0.000 0.991 59 L CA -0.959 53.898 54.840 0.029 0.000 0.818 59 L CB 2.299 44.440 42.059 0.137 0.000 1.321 59 L HN 0.728 nan 8.230 nan 0.000 0.413 60 D N 3.315 123.704 120.400 -0.018 0.000 2.365 60 D HA 0.239 4.880 4.640 0.002 0.000 0.237 60 D C 0.155 176.444 176.300 -0.019 0.000 1.190 60 D CA 0.060 54.044 54.000 -0.026 0.000 0.867 60 D CB 1.043 41.842 40.800 -0.002 0.000 1.050 60 D HN 0.439 nan 8.370 nan 0.000 0.491 61 L N 3.526 124.719 121.223 -0.050 0.000 2.857 61 L HA 0.138 4.479 4.340 0.002 0.000 0.249 61 L C 1.805 178.696 176.870 0.035 0.000 1.172 61 L CA -0.310 54.515 54.840 -0.026 0.000 0.980 61 L CB 0.243 42.233 42.059 -0.114 0.000 1.299 61 L HN 0.105 nan 8.230 nan 0.000 0.535 62 K N 0.601 121.023 120.400 0.036 0.000 2.044 62 K HA -0.183 4.138 4.320 0.002 0.000 0.210 62 K C 1.979 178.638 176.600 0.099 0.000 1.049 62 K CA 1.383 57.727 56.287 0.095 0.000 0.927 62 K CB -0.021 32.514 32.500 0.058 0.000 0.713 62 K HN 0.146 nan 8.250 nan 0.000 0.443 63 E N 0.486 120.718 120.200 0.053 0.000 2.077 63 E HA -0.225 4.126 4.350 0.002 0.000 0.193 63 E C 2.104 178.733 176.600 0.048 0.000 0.989 63 E CA 1.090 57.501 56.400 0.019 0.000 0.800 63 E CB -0.081 29.632 29.700 0.022 0.000 0.746 63 E HN 0.488 nan 8.360 nan 0.000 0.452 64 E N -0.023 120.253 120.200 0.128 0.000 2.077 64 E HA -0.183 4.168 4.350 0.002 0.000 0.193 64 E C 1.998 178.794 176.600 0.326 0.000 0.989 64 E CA 0.590 57.128 56.400 0.230 0.000 0.800 64 E CB -0.207 29.665 29.700 0.286 0.000 0.746 64 E HN 0.105 nan 8.360 nan 0.000 0.452 65 F N 1.236 121.204 119.950 0.029 0.000 2.065 65 F HA -0.221 4.307 4.527 0.002 0.000 0.298 65 F C 1.978 177.791 175.800 0.022 0.000 1.112 65 F CA 1.582 59.548 58.000 -0.055 0.000 1.212 65 F CB -0.727 38.191 39.000 -0.137 0.000 0.975 65 F HN -0.075 nan 8.300 nan 0.000 0.476 66 V N 1.128 120.883 119.914 -0.266 0.000 2.379 66 V HA -0.187 3.934 4.120 0.002 0.000 0.245 66 V C 2.664 178.395 176.094 -0.604 0.000 1.044 66 V CA 1.998 63.961 62.300 -0.561 0.000 1.036 66 V CB -0.840 30.648 31.823 -0.560 0.000 0.664 66 V HN 0.304 nan 8.190 nan 0.000 0.453 67 R N 0.415 120.685 120.500 -0.383 0.000 2.062 67 R HA -0.152 4.190 4.340 0.002 0.000 0.231 67 R C 1.499 177.796 176.300 -0.006 0.000 1.136 67 R CA 2.010 57.955 56.100 -0.259 0.000 0.948 67 R CB -0.213 30.033 30.300 -0.090 0.000 0.845 67 R HN 0.472 nan 8.270 nan 0.000 0.430 68 D N -1.301 119.168 120.400 0.114 0.000 2.349 68 D HA 0.057 4.698 4.640 0.002 0.000 0.214 68 D C 0.522 176.675 176.300 -0.246 0.000 1.063 68 D CA 0.440 54.452 54.000 0.020 0.000 0.847 68 D CB 0.393 41.206 40.800 0.021 0.000 0.933 68 D HN 0.189 nan 8.370 nan 0.000 0.513 69 F N -0.909 119.032 119.950 -0.015 0.000 2.212 69 F HA 0.055 4.583 4.527 0.002 0.000 0.262 69 F C 2.159 177.820 175.800 -0.231 0.000 0.906 69 F CA -0.112 57.768 58.000 -0.199 0.000 1.127 69 F CB -0.460 38.361 39.000 -0.300 0.000 1.178 69 F HN -0.260 nan 8.300 nan 0.000 0.779 70 V N 0.699 120.525 119.914 -0.147 0.000 2.295 70 V HA -0.264 3.857 4.120 0.002 0.000 0.246 70 V C 2.228 178.413 176.094 0.151 0.000 1.049 70 V CA 1.799 64.001 62.300 -0.163 0.000 1.024 70 V CB -0.640 30.939 31.823 -0.408 0.000 0.648 70 V HN 0.160 nan 8.190 nan 0.000 0.447 71 F N 0.204 120.117 119.950 -0.061 0.000 2.075 71 F HA -0.011 4.517 4.527 0.002 0.000 0.297 71 F C 0.206 176.029 175.800 0.039 0.000 1.113 71 F CA 0.969 58.966 58.000 -0.005 0.000 1.218 71 F CB -2.498 36.508 39.000 0.010 0.000 0.984 71 F HN 0.266 nan 8.300 nan 0.000 0.472 72 P HA -0.215 nan 4.420 nan 0.000 0.215 72 P C 2.154 179.601 177.300 0.245 0.000 1.153 72 P CA 1.670 64.926 63.100 0.259 0.000 0.853 72 P CB -0.216 31.693 31.700 0.348 0.000 0.788 73 M N -1.779 118.017 119.600 0.326 0.000 2.175 73 M HA -0.143 4.338 4.480 0.002 0.000 0.264 73 M C 1.864 178.173 176.300 0.016 0.000 1.063 73 M CA 1.952 57.438 55.300 0.311 0.000 1.119 73 M CB -0.400 32.359 32.600 0.265 0.000 1.377 73 M HN -0.141 nan 8.290 nan 0.000 0.415 74 M N -0.472 119.135 119.600 0.011 0.000 2.175 74 M HA -0.145 4.336 4.480 0.002 0.000 0.264 74 M C 2.055 178.256 176.300 -0.164 0.000 1.063 74 M CA 1.533 56.795 55.300 -0.062 0.000 1.119 74 M CB -0.455 32.131 32.600 -0.023 0.000 1.377 74 M HN 0.258 nan 8.290 nan 0.000 0.415 75 R N 0.449 120.860 120.500 -0.148 0.000 2.139 75 R HA -0.122 4.219 4.340 0.002 0.000 0.243 75 R C 2.147 178.251 176.300 -0.327 0.000 1.145 75 R CA 1.505 57.495 56.100 -0.183 0.000 0.976 75 R CB -0.539 29.706 30.300 -0.093 0.000 0.866 75 R HN 0.378 nan 8.270 nan 0.000 0.449 76 A N 0.057 122.522 122.820 -0.590 0.000 2.169 76 A HA 0.180 4.501 4.320 0.002 0.000 0.212 76 A C 1.436 178.496 177.584 -0.874 0.000 1.153 76 A CA 0.738 52.006 52.037 -1.281 0.000 0.756 76 A CB -0.113 17.478 19.000 -2.348 0.000 0.813 76 A HN 0.436 nan 8.150 nan 0.000 0.471 77 G N -1.271 107.251 108.800 -0.464 0.000 2.198 77 G HA2 0.087 4.048 3.960 0.002 0.000 0.257 77 G HA3 0.087 4.048 3.960 0.002 0.000 0.257 77 G C 0.340 175.156 174.900 -0.141 0.000 1.042 77 G CA 0.335 45.283 45.100 -0.254 0.000 0.791 77 G HN 1.596 nan 8.290 nan 0.000 0.502 78 A N -0.514 122.203 122.820 -0.173 0.000 2.522 78 A HA 0.586 4.907 4.320 0.002 0.000 0.256 78 A C 0.401 177.979 177.584 -0.009 0.000 1.086 78 A CA 0.764 52.780 52.037 -0.034 0.000 0.763 78 A CB 0.704 19.778 19.000 0.123 0.000 1.024 78 A HN 1.386 nan 8.150 nan 0.000 0.502 79 V N 3.923 123.832 119.914 -0.010 0.000 2.655 79 V HA 0.182 4.303 4.120 0.002 0.000 0.301 79 V C -1.085 175.004 176.094 -0.009 0.000 1.082 79 V CA -0.530 61.731 62.300 -0.064 0.000 0.899 79 V CB 1.465 33.201 31.823 -0.144 0.000 1.014 79 V HN 0.807 nan 8.190 nan 0.000 0.429 80 Y N 3.716 123.939 120.300 -0.128 0.000 2.336 80 Y HA 0.357 4.909 4.550 0.002 0.000 0.335 80 Y C 1.130 176.973 175.900 -0.094 0.000 1.046 80 Y CA -0.340 57.685 58.100 -0.126 0.000 1.198 80 Y CB 0.569 38.943 38.460 -0.144 0.000 1.182 80 Y HN 0.875 nan 8.280 nan 0.000 0.502 81 E N 4.351 124.170 120.200 -0.636 0.000 2.199 81 E HA -0.318 4.033 4.350 0.002 0.000 0.208 81 E C 1.172 177.623 176.600 -0.248 0.000 1.310 81 E CA 0.662 56.768 56.400 -0.489 0.000 0.709 81 E CB -1.465 27.862 29.700 -0.622 0.000 1.127 81 E HN 1.198 nan 8.360 nan 0.000 0.354 82 G N -0.966 107.652 108.800 -0.303 0.000 2.435 82 G HA2 -0.421 3.540 3.960 0.002 0.000 0.245 82 G HA3 -0.421 3.540 3.960 0.002 0.000 0.245 82 G C 0.559 175.024 174.900 -0.725 0.000 1.073 82 G CA 0.902 45.674 45.100 -0.548 0.000 0.638 82 G HN 0.444 nan 8.290 nan 0.000 0.521 83 Y N -2.090 118.173 120.300 -0.061 0.000 2.438 83 Y HA 0.441 4.992 4.550 0.002 0.000 0.274 83 Y C 0.753 176.662 175.900 0.014 0.000 1.085 83 Y CA -0.576 57.501 58.100 -0.039 0.000 1.199 83 Y CB 0.311 38.780 38.460 0.015 0.000 1.317 83 Y HN 0.226 nan 8.280 nan 0.000 0.545 84 Y N 2.754 123.071 120.300 0.029 0.000 2.480 84 Y HA 0.266 4.817 4.550 0.002 0.000 0.341 84 Y C 0.561 176.401 175.900 -0.101 0.000 1.031 84 Y CA -1.081 56.970 58.100 -0.083 0.000 1.295 84 Y CB 0.493 38.901 38.460 -0.085 0.000 1.162 84 Y HN 0.111 nan 8.280 nan 0.000 0.523 85 L N 7.256 128.235 121.223 -0.407 0.000 2.645 85 L HA 0.041 4.382 4.340 0.002 0.000 0.235 85 L C 0.551 176.998 176.870 -0.705 0.000 1.150 85 L CA 0.082 54.660 54.840 -0.436 0.000 0.911 85 L CB -0.485 41.436 42.059 -0.230 0.000 1.077 85 L HN 0.788 nan 8.230 nan 0.000 0.438 86 L N -0.239 120.060 121.223 -1.539 0.000 3.717 86 L HA -0.273 4.068 4.340 0.002 0.000 0.414 86 L C 1.779 178.200 176.870 -0.749 0.000 1.228 86 L CA 0.136 54.204 54.840 -1.287 0.000 0.918 86 L CB -1.936 39.795 42.059 -0.546 0.000 1.865 86 L HN 0.427 nan 8.230 nan 0.000 0.922 87 G N -0.773 107.486 108.800 -0.903 0.000 2.476 87 G HA2 -0.262 3.699 3.960 0.002 0.000 0.218 87 G HA3 -0.262 3.699 3.960 0.002 0.000 0.218 87 G C 1.264 175.877 174.900 -0.478 0.000 1.164 87 G CA 1.571 46.050 45.100 -1.036 0.000 0.768 87 G HN 0.448 nan 8.290 nan 0.000 0.560 88 T N 0.865 115.333 114.554 -0.144 0.000 2.937 88 T HA 0.004 4.355 4.350 0.002 0.000 0.260 88 T C 2.869 177.530 174.700 -0.064 0.000 1.051 88 T CA 1.142 63.291 62.100 0.082 0.000 1.141 88 T CB -0.183 68.824 68.868 0.231 0.000 0.879 88 T HN 0.266 nan 8.240 nan 0.000 0.459 89 S N 2.387 118.043 115.700 -0.074 0.000 2.365 89 S HA -0.146 4.325 4.470 0.002 0.000 0.225 89 S C 1.989 176.470 174.600 -0.199 0.000 1.039 89 S CA 1.596 59.701 58.200 -0.157 0.000 1.033 89 S CB -0.511 62.613 63.200 -0.126 0.000 0.887 89 S HN 0.611 nan 8.310 nan 0.000 0.447 90 I N 1.143 121.602 120.570 -0.184 0.000 3.111 90 I HA 0.190 4.361 4.170 0.002 0.000 0.272 90 I C 2.083 178.135 176.117 -0.109 0.000 1.268 90 I CA 0.481 61.647 61.300 -0.223 0.000 1.467 90 I CB -0.845 37.028 38.000 -0.211 0.000 1.087 90 I HN 0.166 nan 8.210 nan 0.000 0.467 91 A N 1.368 124.139 122.820 -0.080 0.000 1.898 91 A HA -0.016 4.305 4.320 0.002 0.000 0.214 91 A C 2.335 179.728 177.584 -0.318 0.000 1.183 91 A CA 0.643 52.508 52.037 -0.286 0.000 0.622 91 A CB -0.296 18.444 19.000 -0.433 0.000 0.824 91 A HN 0.211 nan 8.150 nan 0.000 0.444 92 R N 0.097 120.420 120.500 -0.294 0.000 2.096 92 R HA -0.137 4.205 4.340 0.002 0.000 0.240 92 R C -0.479 175.741 176.300 -0.133 0.000 1.139 92 R CA 1.893 57.790 56.100 -0.339 0.000 0.952 92 R CB -2.527 27.352 30.300 -0.702 0.000 0.854 92 R HN 0.381 nan 8.270 nan 0.000 0.436 93 P HA -0.129 nan 4.420 nan 0.000 0.216 93 P C 1.691 179.124 177.300 0.222 0.000 1.150 93 P CA 0.896 64.070 63.100 0.123 0.000 0.837 93 P CB -0.093 31.615 31.700 0.013 0.000 0.786 94 L N -0.989 120.111 121.223 -0.205 0.000 1.994 94 L HA -0.170 4.171 4.340 0.002 0.000 0.208 94 L C 2.240 179.182 176.870 0.118 0.000 1.071 94 L CA 1.810 56.449 54.840 -0.334 0.000 0.745 94 L CB -0.658 40.888 42.059 -0.854 0.000 0.892 94 L HN -0.078 nan 8.230 nan 0.000 0.431 95 I N 0.000 120.630 120.570 0.100 0.000 2.127 95 I HA -0.315 3.857 4.170 0.002 0.000 0.241 95 I C 2.806 179.105 176.117 0.304 0.000 1.075 95 I CA 1.330 62.794 61.300 0.274 0.000 1.334 95 I CB -0.580 37.599 38.000 0.299 0.000 1.040 95 I HN 0.300 nan 8.210 nan 0.000 0.405 96 A N 0.748 123.758 122.820 0.316 0.000 1.940 96 A HA -0.287 4.034 4.320 0.002 0.000 0.219 96 A C 2.391 180.065 177.584 0.149 0.000 1.176 96 A CA 2.118 54.305 52.037 0.249 0.000 0.631 96 A CB -0.625 18.563 19.000 0.314 0.000 0.814 96 A HN 0.427 nan 8.150 nan 0.000 0.446 97 K N -1.278 119.241 120.400 0.197 0.000 2.063 97 K HA -0.253 4.069 4.320 0.002 0.000 0.208 97 K C 1.835 178.383 176.600 -0.087 0.000 1.048 97 K CA 1.976 58.308 56.287 0.075 0.000 0.928 97 K CB -0.296 32.333 32.500 0.214 0.000 0.713 97 K HN 0.639 nan 8.250 nan 0.000 0.442 98 H N 0.249 119.292 119.070 -0.044 0.000 2.403 98 H HA 0.037 4.594 4.556 0.002 0.000 0.298 98 H C 1.913 177.003 175.328 -0.397 0.000 1.059 98 H CA 1.443 57.332 56.048 -0.264 0.000 1.363 98 H CB 0.038 29.551 29.762 -0.415 0.000 1.410 98 H HN 0.075 nan 8.280 nan 0.000 0.528 99 L N -0.386 120.740 121.223 -0.162 0.000 2.013 99 L HA -0.204 4.137 4.340 0.002 0.000 0.212 99 L C 2.176 178.970 176.870 -0.126 0.000 1.073 99 L CA 1.052 55.804 54.840 -0.146 0.000 0.753 99 L CB -0.432 41.606 42.059 -0.035 0.000 0.890 99 L HN 0.196 nan 8.230 nan 0.000 0.432 100 V N -0.442 119.413 119.914 -0.097 0.000 2.427 100 V HA -0.244 3.877 4.120 0.002 0.000 0.248 100 V C 2.657 178.687 176.094 -0.106 0.000 1.051 100 V CA 1.577 63.825 62.300 -0.088 0.000 1.048 100 V CB -0.617 31.163 31.823 -0.072 0.000 0.666 100 V HN 0.443 nan 8.190 nan 0.000 0.456 101 R N 0.188 120.600 120.500 -0.146 0.000 2.070 101 R HA -0.152 4.189 4.340 0.002 0.000 0.233 101 R C 2.306 178.530 176.300 -0.126 0.000 1.137 101 R CA 2.061 58.072 56.100 -0.149 0.000 0.945 101 R CB -0.360 29.809 30.300 -0.219 0.000 0.845 101 R HN 0.441 nan 8.270 nan 0.000 0.430 102 I N 0.950 121.422 120.570 -0.163 0.000 2.208 102 I HA -0.271 3.900 4.170 0.002 0.000 0.245 102 I C 2.651 178.718 176.117 -0.085 0.000 1.097 102 I CA 1.359 62.580 61.300 -0.133 0.000 1.363 102 I CB -0.457 37.422 38.000 -0.202 0.000 1.051 102 I HN 0.330 nan 8.210 nan 0.000 0.413 103 A N 0.343 123.112 122.820 -0.084 0.000 1.908 103 A HA -0.255 4.066 4.320 0.002 0.000 0.218 103 A C 2.221 179.779 177.584 -0.044 0.000 1.181 103 A CA 1.868 53.871 52.037 -0.056 0.000 0.627 103 A CB -0.619 18.348 19.000 -0.055 0.000 0.818 103 A HN 0.449 nan 8.150 nan 0.000 0.445 104 E N -0.650 119.521 120.200 -0.049 0.000 2.204 104 E HA -0.161 4.190 4.350 0.002 0.000 0.194 104 E C 1.972 178.554 176.600 -0.031 0.000 0.989 104 E CA 1.123 57.501 56.400 -0.036 0.000 0.824 104 E CB -0.057 29.619 29.700 -0.040 0.000 0.756 104 E HN 0.746 nan 8.360 nan 0.000 0.477 105 E N 0.246 120.424 120.200 -0.038 0.000 2.112 105 E HA -0.107 4.245 4.350 0.002 0.000 0.190 105 E C 1.544 178.132 176.600 -0.020 0.000 0.979 105 E CA 0.580 56.964 56.400 -0.028 0.000 0.814 105 E CB 0.224 29.905 29.700 -0.031 0.000 0.762 105 E HN 0.122 nan 8.360 nan 0.000 0.460 106 E N -0.289 119.898 120.200 -0.022 0.000 2.489 106 E HA 0.031 4.382 4.350 0.002 0.000 0.193 106 E C 0.857 177.449 176.600 -0.012 0.000 1.057 106 E CA 0.507 56.898 56.400 -0.015 0.000 0.866 106 E CB 0.673 30.364 29.700 -0.015 0.000 0.916 106 E HN 0.341 nan 8.360 nan 0.000 0.500 107 G N 1.584 110.376 108.800 -0.014 0.000 2.246 107 G HA2 -0.266 3.695 3.960 0.002 0.000 0.273 107 G HA3 -0.266 3.695 3.960 0.002 0.000 0.273 107 G C 0.258 175.152 174.900 -0.010 0.000 1.055 107 G CA 0.330 45.424 45.100 -0.010 0.000 0.851 107 G HN 0.441 nan 8.290 nan 0.000 0.500 108 A N 0.035 122.846 122.820 -0.016 0.000 2.260 108 A HA 0.703 5.024 4.320 0.002 0.000 0.308 108 A C 1.168 178.741 177.584 -0.019 0.000 1.254 108 A CA 0.462 52.487 52.037 -0.019 0.000 0.874 108 A CB 0.472 19.456 19.000 -0.027 0.000 1.153 108 A HN 0.828 nan 8.150 nan 0.000 0.527 109 E N 2.294 122.486 120.200 -0.015 0.000 2.358 109 E HA 0.252 4.603 4.350 0.002 0.000 0.195 109 E C 0.584 177.173 176.600 -0.018 0.000 1.010 109 E CA 0.965 57.360 56.400 -0.008 0.000 0.856 109 E CB 0.075 29.777 29.700 0.004 0.000 0.795 109 E HN 0.640 nan 8.360 nan 0.000 0.504 110 A N 1.300 124.095 122.820 -0.041 0.000 2.527 110 A HA 0.699 5.021 4.320 0.002 0.000 0.293 110 A C -0.663 176.875 177.584 -0.077 0.000 1.117 110 A CA -1.018 50.980 52.037 -0.065 0.000 0.723 110 A CB 1.264 20.200 19.000 -0.106 0.000 1.313 110 A HN 0.339 nan 8.150 nan 0.000 0.411 111 I N -2.884 117.633 120.570 -0.090 0.000 2.934 111 I HA 0.968 5.139 4.170 0.002 0.000 0.306 111 I C -0.359 175.688 176.117 -0.117 0.000 1.110 111 I CA -1.132 60.116 61.300 -0.087 0.000 1.019 111 I CB 2.237 40.192 38.000 -0.075 0.000 1.227 111 I HN 1.000 nan 8.210 nan 0.000 0.434 112 A N 2.007 124.758 122.820 -0.116 0.000 2.556 112 A HA 0.936 5.257 4.320 0.002 0.000 0.294 112 A C -1.442 176.040 177.584 -0.169 0.000 1.091 112 A CA -0.454 51.474 52.037 -0.182 0.000 0.704 112 A CB 1.429 20.340 19.000 -0.147 0.000 1.300 112 A HN 1.169 nan 8.150 nan 0.000 0.406 113 H N -2.155 116.804 119.070 -0.186 0.000 3.008 113 H HA 0.678 5.235 4.556 0.002 0.000 0.354 113 H C 0.150 175.419 175.328 -0.097 0.000 1.252 113 H CA -0.294 55.595 56.048 -0.266 0.000 1.117 113 H CB 1.323 30.718 29.762 -0.611 0.000 1.857 113 H HN 0.813 nan 8.280 nan 0.000 0.547 114 G N -0.179 108.734 108.800 0.190 0.000 3.605 114 G HA2 0.492 4.453 3.960 0.002 0.000 0.277 114 G HA3 0.492 4.453 3.960 0.002 0.000 0.277 114 G C 0.120 175.248 174.900 0.381 0.000 1.093 114 G CA 0.046 45.334 45.100 0.314 0.000 0.821 114 G HN 0.868 nan 8.290 nan 0.000 0.532 115 A N 0.848 123.958 122.820 0.483 0.000 2.407 115 A HA 0.608 4.929 4.320 0.002 0.000 0.248 115 A C 1.087 178.650 177.584 -0.034 0.000 1.082 115 A CA 0.293 52.433 52.037 0.171 0.000 0.785 115 A CB 0.215 19.316 19.000 0.169 0.000 1.020 115 A HN 0.563 nan 8.150 nan 0.000 0.489 116 T N -0.630 113.707 114.554 -0.362 0.000 2.754 116 T HA 0.426 4.777 4.350 0.002 0.000 0.286 116 T C 1.244 175.869 174.700 -0.126 0.000 0.997 116 T CA 0.098 61.925 62.100 -0.456 0.000 0.982 116 T CB 0.976 69.475 68.868 -0.616 0.000 1.027 116 T HN 0.979 nan 8.240 nan 0.000 0.529 117 G N -0.522 108.239 108.800 -0.065 0.000 2.813 117 G HA2 0.035 3.996 3.960 0.002 0.000 0.209 117 G HA3 0.035 3.996 3.960 0.002 0.000 0.209 117 G C 1.261 176.144 174.900 -0.027 0.000 1.150 117 G CA -0.179 44.916 45.100 -0.008 0.000 0.785 117 G HN 0.750 nan 8.290 nan 0.000 0.535 118 K N -0.043 120.320 120.400 -0.061 0.000 2.361 118 K HA 0.199 4.520 4.320 0.002 0.000 0.194 118 K C 1.437 178.008 176.600 -0.048 0.000 1.032 118 K CA 0.113 56.372 56.287 -0.047 0.000 1.048 118 K CB 0.872 33.342 32.500 -0.051 0.000 0.842 118 K HN 0.228 nan 8.250 nan 0.000 0.526 119 G N 0.177 108.934 108.800 -0.072 0.000 2.642 119 G HA2 0.069 4.030 3.960 0.002 0.000 0.291 119 G HA3 0.069 4.030 3.960 0.002 0.000 0.291 119 G C 0.173 175.035 174.900 -0.064 0.000 1.345 119 G CA -0.518 44.542 45.100 -0.067 0.000 1.043 119 G HN -0.046 nan 8.290 nan 0.000 0.528 120 N N -0.202 118.438 118.700 -0.100 0.000 2.336 120 N HA -0.062 4.679 4.740 0.002 0.000 0.177 120 N C 1.423 176.811 175.510 -0.203 0.000 1.018 120 N CA 0.505 53.468 53.050 -0.143 0.000 0.878 120 N CB 0.121 38.417 38.487 -0.319 0.000 0.997 120 N HN 0.430 nan 8.380 nan 0.000 0.433 121 D N 2.036 122.290 120.400 -0.244 0.000 2.133 121 D HA -0.205 4.437 4.640 0.002 0.000 0.195 121 D C 2.096 178.170 176.300 -0.377 0.000 0.997 121 D CA 1.037 54.802 54.000 -0.391 0.000 0.840 121 D CB -0.148 40.454 40.800 -0.330 0.000 0.947 121 D HN 0.579 nan 8.370 nan 0.000 0.452 122 Q N 0.662 120.361 119.800 -0.168 0.000 2.096 122 Q HA -0.130 4.211 4.340 0.002 0.000 0.204 122 Q C 2.238 178.201 176.000 -0.062 0.000 0.982 122 Q CA 1.483 57.233 55.803 -0.088 0.000 0.850 122 Q CB -0.577 28.211 28.738 0.083 0.000 0.901 122 Q HN 0.137 nan 8.270 nan 0.000 0.422 123 V N 1.312 121.188 119.914 -0.063 0.000 2.343 123 V HA -0.236 3.885 4.120 0.002 0.000 0.247 123 V C 2.471 178.499 176.094 -0.110 0.000 1.051 123 V CA 2.208 64.491 62.300 -0.030 0.000 1.036 123 V CB -0.687 31.170 31.823 0.057 0.000 0.654 123 V HN 0.340 nan 8.190 nan 0.000 0.451 124 R N -0.615 119.752 120.500 -0.222 0.000 2.073 124 R HA -0.097 4.244 4.340 0.002 0.000 0.234 124 R C 2.306 178.484 176.300 -0.204 0.000 1.134 124 R CA 1.893 57.827 56.100 -0.277 0.000 0.952 124 R CB -0.541 29.502 30.300 -0.428 0.000 0.850 124 R HN 0.451 nan 8.270 nan 0.000 0.433 125 F N 1.106 120.949 119.950 -0.178 0.000 2.095 125 F HA -0.213 4.315 4.527 0.002 0.000 0.298 125 F C 2.408 178.137 175.800 -0.119 0.000 1.104 125 F CA 1.281 59.179 58.000 -0.169 0.000 1.232 125 F CB -0.084 38.700 39.000 -0.360 0.000 0.987 125 F HN 0.104 nan 8.300 nan 0.000 0.475 126 E N 0.335 120.578 120.200 0.071 0.000 2.072 126 E HA -0.161 4.190 4.350 0.002 0.000 0.190 126 E C 2.259 178.845 176.600 -0.024 0.000 0.982 126 E CA 0.935 57.298 56.400 -0.061 0.000 0.803 126 E CB -0.243 29.476 29.700 0.032 0.000 0.755 126 E HN 0.421 nan 8.360 nan 0.000 0.453 127 L N 0.848 122.101 121.223 0.050 0.000 2.083 127 L HA -0.177 4.164 4.340 0.002 0.000 0.209 127 L C 2.929 179.876 176.870 0.128 0.000 1.083 127 L CA 1.602 56.492 54.840 0.083 0.000 0.752 127 L CB -0.699 41.284 42.059 -0.127 0.000 0.899 127 L HN 0.306 nan 8.230 nan 0.000 0.433 128 T N -1.761 112.872 114.554 0.132 0.000 2.942 128 T HA -0.039 4.312 4.350 0.002 0.000 0.265 128 T C 1.920 176.698 174.700 0.130 0.000 1.062 128 T CA 0.930 63.177 62.100 0.245 0.000 1.139 128 T CB -0.006 69.105 68.868 0.406 0.000 0.883 128 T HN 0.290 nan 8.240 nan 0.000 0.468 129 A N 0.418 123.257 122.820 0.032 0.000 1.858 129 A HA 0.026 4.347 4.320 0.002 0.000 0.216 129 A C 2.175 179.733 177.584 -0.042 0.000 1.190 129 A CA 1.571 53.566 52.037 -0.071 0.000 0.617 129 A CB -1.328 17.543 19.000 -0.215 0.000 0.827 129 A HN 0.718 nan 8.150 nan 0.000 0.443 130 Y N -0.389 119.953 120.300 0.070 0.000 2.293 130 Y HA -0.083 4.468 4.550 0.002 0.000 0.291 130 Y C 2.892 178.825 175.900 0.054 0.000 1.137 130 Y CA 0.495 58.629 58.100 0.056 0.000 1.202 130 Y CB -0.167 38.330 38.460 0.062 0.000 0.990 130 Y HN 0.371 nan 8.280 nan 0.000 0.537 131 A N 0.020 122.972 122.820 0.220 0.000 1.969 131 A HA -0.105 4.216 4.320 0.002 0.000 0.218 131 A C 2.079 179.710 177.584 0.078 0.000 1.169 131 A CA 1.258 53.391 52.037 0.160 0.000 0.635 131 A CB -0.755 18.363 19.000 0.198 0.000 0.810 131 A HN 0.474 nan 8.150 nan 0.000 0.445 132 L N -1.980 119.258 121.223 0.026 0.000 2.249 132 L HA 0.129 4.470 4.340 0.002 0.000 0.207 132 L C 1.214 178.075 176.870 -0.015 0.000 1.090 132 L CA 0.846 55.653 54.840 -0.055 0.000 0.802 132 L CB 0.039 42.011 42.059 -0.145 0.000 0.947 132 L HN 0.267 nan 8.230 nan 0.000 0.453 133 K N 0.404 120.821 120.400 0.028 0.000 2.803 133 K HA 0.199 4.520 4.320 0.002 0.000 0.229 133 K C -2.058 174.608 176.600 0.110 0.000 1.084 133 K CA -1.350 54.962 56.287 0.041 0.000 1.063 133 K CB 1.662 34.170 32.500 0.012 0.000 1.254 133 K HN -0.268 nan 8.250 nan 0.000 0.551 134 P HA -0.207 nan 4.420 nan 0.000 0.217 134 P C 0.339 177.725 177.300 0.143 0.000 1.148 134 P CA 1.402 64.588 63.100 0.143 0.000 0.828 134 P CB 0.245 31.991 31.700 0.076 0.000 0.783 135 D N -1.158 119.303 120.400 0.102 0.000 2.349 135 D HA -0.005 4.636 4.640 0.002 0.000 0.215 135 D C 1.013 177.377 176.300 0.107 0.000 1.016 135 D CA -0.440 53.611 54.000 0.086 0.000 0.870 135 D CB -0.927 39.903 40.800 0.050 0.000 0.917 135 D HN 0.156 nan 8.370 nan 0.000 0.524 136 I N 0.877 121.523 120.570 0.128 0.000 2.813 136 I HA 0.081 4.252 4.170 0.002 0.000 0.287 136 I C -0.066 176.138 176.117 0.145 0.000 1.196 136 I CA -0.186 61.169 61.300 0.091 0.000 1.421 136 I CB 0.449 38.467 38.000 0.029 0.000 1.365 136 I HN -0.303 nan 8.210 nan 0.000 0.591 137 K N 5.173 125.617 120.400 0.074 0.000 2.164 137 K HA 0.666 4.987 4.320 0.002 0.000 0.258 137 K C -1.294 175.310 176.600 0.006 0.000 0.951 137 K CA -0.467 55.871 56.287 0.086 0.000 0.844 137 K CB 1.811 34.341 32.500 0.051 0.000 1.099 137 K HN 0.344 nan 8.250 nan 0.000 0.435 138 V N 3.855 123.782 119.914 0.022 0.000 2.555 138 V HA 0.539 4.660 4.120 0.002 0.000 0.302 138 V C -0.390 175.670 176.094 -0.056 0.000 1.038 138 V CA -0.846 61.421 62.300 -0.056 0.000 0.887 138 V CB 1.536 33.304 31.823 -0.093 0.000 0.991 138 V HN 0.592 nan 8.190 nan 0.000 0.434 139 I N 3.344 123.829 120.570 -0.142 0.000 2.418 139 I HA 0.710 4.881 4.170 0.002 0.000 0.287 139 I C 0.061 176.004 176.117 -0.289 0.000 1.008 139 I CA -0.616 60.590 61.300 -0.156 0.000 1.104 139 I CB 1.954 39.820 38.000 -0.223 0.000 1.264 139 I HN 0.687 nan 8.210 nan 0.000 0.438 140 A N 7.701 130.351 122.820 -0.283 0.000 2.664 140 A HA 0.581 4.902 4.320 0.002 0.000 0.338 140 A C -2.038 175.273 177.584 -0.455 0.000 1.280 140 A CA -1.440 50.323 52.037 -0.457 0.000 0.809 140 A CB 0.275 19.085 19.000 -0.317 0.000 1.114 140 A HN 0.464 nan 8.150 nan 0.000 0.479 141 P HA -0.211 nan 4.420 nan 0.000 0.218 141 P C 0.863 177.106 177.300 -1.762 0.000 1.152 141 P CA 1.525 63.831 63.100 -1.324 0.000 0.857 141 P CB 0.033 30.845 31.700 -1.479 0.000 0.787 142 W N -0.389 120.062 121.300 -1.416 0.000 2.364 142 W HA -0.105 4.556 4.660 0.002 0.000 0.281 142 W C 2.335 178.443 176.519 -0.685 0.000 1.219 142 W CA 0.990 57.630 57.345 -1.175 0.000 1.220 142 W CB -0.449 28.696 29.460 -0.525 0.000 1.127 142 W HN -0.068 nan 8.180 nan 0.000 0.556 143 R N -0.326 120.004 120.500 -0.283 0.000 2.280 143 R HA 0.028 4.369 4.340 0.002 0.000 0.195 143 R C 1.300 177.531 176.300 -0.114 0.000 0.935 143 R CA 0.798 56.828 56.100 -0.116 0.000 1.033 143 R CB 0.001 30.274 30.300 -0.045 0.000 0.964 143 R HN 0.332 nan 8.270 nan 0.000 0.489 144 E N -0.225 119.834 120.200 -0.234 0.000 2.372 144 E HA -0.010 4.342 4.350 0.002 0.000 0.201 144 E C 0.111 176.778 176.600 0.111 0.000 0.938 144 E CA -0.146 56.241 56.400 -0.021 0.000 0.944 144 E CB 0.082 29.860 29.700 0.131 0.000 0.937 144 E HN 0.135 nan 8.360 nan 0.000 0.495 145 W N 0.666 121.870 121.300 -0.160 0.000 2.030 145 W HA 0.382 5.043 4.660 0.002 0.000 0.371 145 W C 0.797 177.232 176.519 -0.141 0.000 1.456 145 W CA -0.998 56.263 57.345 -0.139 0.000 1.570 145 W CB -0.109 29.040 29.460 -0.519 0.000 1.249 145 W HN -0.372 nan 8.180 nan 0.000 0.677 146 S N -0.062 115.655 115.700 0.028 0.000 2.511 146 S HA 0.174 4.645 4.470 0.002 0.000 0.214 146 S C 0.217 174.691 174.600 -0.211 0.000 0.997 146 S CA -0.571 57.570 58.200 -0.099 0.000 0.908 146 S CB -0.586 62.529 63.200 -0.141 0.000 0.803 146 S HN 0.282 nan 8.310 nan 0.000 0.504 147 F N 2.794 122.524 119.950 -0.368 0.000 2.579 147 F HA -0.100 4.428 4.527 0.002 0.000 0.397 147 F C 1.501 177.216 175.800 -0.143 0.000 1.027 147 F CA 0.486 58.247 58.000 -0.399 0.000 1.217 147 F CB 0.202 38.717 39.000 -0.809 0.000 0.986 147 F HN 0.151 nan 8.300 nan 0.000 0.551 148 Q N 2.256 122.117 119.800 0.101 0.000 2.189 148 Q HA 0.368 4.709 4.340 0.002 0.000 0.221 148 Q C 0.433 176.488 176.000 0.092 0.000 0.848 148 Q CA -0.232 55.628 55.803 0.096 0.000 1.007 148 Q CB 1.056 29.831 28.738 0.062 0.000 1.116 148 Q HN 0.879 nan 8.270 nan 0.000 0.481 149 G N -0.373 108.479 108.800 0.088 0.000 2.340 149 G HA2 0.064 4.025 3.960 0.002 0.000 0.298 149 G HA3 0.064 4.025 3.960 0.002 0.000 0.298 149 G C -0.668 174.230 174.900 -0.003 0.000 1.498 149 G CA -0.846 44.288 45.100 0.057 0.000 0.847 149 G HN -0.021 nan 8.290 nan 0.000 0.594 150 R N 0.343 120.845 120.500 0.004 0.000 2.083 150 R HA -0.065 4.276 4.340 0.002 0.000 0.237 150 R C 2.512 178.771 176.300 -0.070 0.000 1.137 150 R CA 2.375 58.454 56.100 -0.036 0.000 0.951 150 R CB -0.386 29.913 30.300 -0.002 0.000 0.851 150 R HN 0.486 nan 8.270 nan 0.000 0.434 151 K N 0.816 121.199 120.400 -0.029 0.000 2.044 151 K HA -0.170 4.151 4.320 0.002 0.000 0.210 151 K C 1.921 178.510 176.600 -0.019 0.000 1.049 151 K CA 2.200 58.476 56.287 -0.018 0.000 0.927 151 K CB -0.409 32.093 32.500 0.003 0.000 0.713 151 K HN 0.442 nan 8.250 nan 0.000 0.443 152 E N 0.417 120.616 120.200 -0.002 0.000 2.118 152 E HA -0.167 4.184 4.350 0.002 0.000 0.195 152 E C 2.114 178.705 176.600 -0.014 0.000 0.992 152 E CA 1.269 57.709 56.400 0.066 0.000 0.804 152 E CB -0.312 29.489 29.700 0.168 0.000 0.741 152 E HN 0.315 nan 8.360 nan 0.000 0.458 153 M N 0.192 119.588 119.600 -0.339 0.000 2.099 153 M HA -0.151 4.330 4.480 0.002 0.000 0.262 153 M C 2.218 178.357 176.300 -0.267 0.000 1.067 153 M CA 1.127 55.990 55.300 -0.727 0.000 1.124 153 M CB -0.217 31.852 32.600 -0.886 0.000 1.353 153 M HN 0.085 nan 8.290 nan 0.000 0.410 154 I N 0.723 121.206 120.570 -0.145 0.000 2.226 154 I HA -0.217 3.954 4.170 0.002 0.000 0.245 154 I C 2.689 178.805 176.117 -0.002 0.000 1.100 154 I CA 1.614 62.878 61.300 -0.059 0.000 1.374 154 I CB -1.228 36.747 38.000 -0.042 0.000 1.057 154 I HN 0.198 nan 8.210 nan 0.000 0.413 155 A N -0.402 122.432 122.820 0.024 0.000 1.865 155 A HA -0.314 4.007 4.320 0.002 0.000 0.217 155 A C 2.456 180.112 177.584 0.121 0.000 1.191 155 A CA 1.962 54.037 52.037 0.064 0.000 0.623 155 A CB -1.423 17.624 19.000 0.079 0.000 0.826 155 A HN 0.522 nan 8.150 nan 0.000 0.444 156 Y N 0.699 121.028 120.300 0.049 0.000 2.256 156 Y HA -0.140 4.411 4.550 0.002 0.000 0.288 156 Y C 2.521 178.504 175.900 0.139 0.000 1.155 156 Y CA 1.205 59.393 58.100 0.147 0.000 1.203 156 Y CB -0.339 38.261 38.460 0.234 0.000 0.980 156 Y HN 0.324 nan 8.280 nan 0.000 0.530 157 A N 0.125 123.009 122.820 0.107 0.000 1.898 157 A HA -0.157 4.164 4.320 0.002 0.000 0.216 157 A C 2.080 179.671 177.584 0.012 0.000 1.181 157 A CA 1.757 53.815 52.037 0.034 0.000 0.620 157 A CB -0.585 18.430 19.000 0.024 0.000 0.819 157 A HN 0.619 nan 8.150 nan 0.000 0.442 158 E N -0.156 120.050 120.200 0.010 0.000 2.047 158 E HA -0.066 4.285 4.350 0.002 0.000 0.191 158 E C 2.316 178.896 176.600 -0.034 0.000 0.987 158 E CA 0.817 57.214 56.400 -0.006 0.000 0.799 158 E CB -0.354 29.344 29.700 -0.003 0.000 0.752 158 E HN 0.571 nan 8.360 nan 0.000 0.449 159 A N 1.136 123.930 122.820 -0.043 0.000 2.009 159 A HA -0.246 4.075 4.320 0.002 0.000 0.222 159 A C 1.388 178.810 177.584 -0.271 0.000 1.175 159 A CA 1.994 53.954 52.037 -0.129 0.000 0.651 159 A CB -0.698 18.238 19.000 -0.107 0.000 0.815 159 A HN 0.286 nan 8.150 nan 0.000 0.459 160 H N -1.989 116.951 119.070 -0.217 0.000 2.652 160 H HA 0.408 4.965 4.556 0.002 0.000 0.274 160 H C 1.166 176.432 175.328 -0.103 0.000 1.021 160 H CA 0.259 56.196 56.048 -0.186 0.000 1.187 160 H CB 0.256 29.857 29.762 -0.268 0.000 1.505 160 H HN 0.632 nan 8.280 nan 0.000 0.530 161 G N 1.470 110.271 108.800 0.002 0.000 2.392 161 G HA2 -0.254 3.707 3.960 0.002 0.000 0.290 161 G HA3 -0.254 3.707 3.960 0.002 0.000 0.290 161 G C -0.363 174.550 174.900 0.022 0.000 1.032 161 G CA 0.064 45.165 45.100 0.002 0.000 1.269 161 G HN 0.359 nan 8.290 nan 0.000 0.511 162 I N 1.182 121.767 120.570 0.025 0.000 2.436 162 I HA 0.281 4.452 4.170 0.002 0.000 0.289 162 I C -1.918 174.213 176.117 0.023 0.000 1.010 162 I CA -2.561 58.759 61.300 0.034 0.000 1.098 162 I CB 2.239 40.267 38.000 0.047 0.000 1.266 162 I HN -0.010 nan 8.210 nan 0.000 0.434 163 P HA -0.034 nan 4.420 nan 0.000 0.266 163 P C -0.809 176.496 177.300 0.008 0.000 1.180 163 P CA 0.116 63.224 63.100 0.013 0.000 0.765 163 P CB 0.393 32.102 31.700 0.016 0.000 0.806 164 V N 0.380 120.294 119.914 -0.000 0.000 3.182 164 V HA 0.694 4.815 4.120 0.002 0.000 0.308 164 V C -2.254 173.832 176.094 -0.012 0.000 1.240 164 V CA -1.937 60.359 62.300 -0.007 0.000 1.063 164 V CB -0.351 31.466 31.823 -0.009 0.000 1.076 164 V HN 0.344 nan 8.190 nan 0.000 0.446 172 Y N -1.695 118.589 120.300 -0.027 0.000 2.687 172 Y HA 0.682 5.233 4.550 0.002 0.000 0.338 172 Y C -0.881 175.000 175.900 -0.032 0.000 1.189 172 Y CA -1.197 56.885 58.100 -0.030 0.000 1.097 172 Y CB 0.209 38.653 38.460 -0.028 0.000 1.342 172 Y HN -0.067 nan 8.280 nan 0.000 0.461 173 S N 3.302 119.097 115.700 0.160 0.000 2.617 173 S HA 0.895 5.366 4.470 0.002 0.000 0.283 173 S C -0.603 174.017 174.600 0.033 0.000 1.189 173 S CA -0.530 57.701 58.200 0.052 0.000 1.036 173 S CB 0.400 63.592 63.200 -0.014 0.000 1.014 173 S HN 0.937 nan 8.310 nan 0.000 0.522 174 M N 2.090 121.651 119.600 -0.065 0.000 2.470 174 M HA 0.638 5.119 4.480 0.002 0.000 0.285 174 M C -2.042 174.126 176.300 -0.220 0.000 1.213 174 M CA -0.848 54.304 55.300 -0.247 0.000 0.901 174 M CB 2.054 34.412 32.600 -0.404 0.000 1.718 174 M HN 0.490 nan 8.290 nan 0.000 0.469 175 D N 1.858 122.097 120.400 -0.268 0.000 2.629 175 D HA 0.784 5.425 4.640 0.002 0.000 0.250 175 D C -1.726 174.455 176.300 -0.199 0.000 1.126 175 D CA 0.031 53.935 54.000 -0.159 0.000 0.852 175 D CB 2.187 42.955 40.800 -0.053 0.000 1.335 175 D HN 0.950 nan 8.370 nan 0.000 0.518 176 A N 3.401 126.143 122.820 -0.131 0.000 2.371 176 A HA 0.777 5.098 4.320 0.002 0.000 0.311 176 A C -0.732 176.841 177.584 -0.019 0.000 1.068 176 A CA -0.744 51.240 52.037 -0.088 0.000 0.744 176 A CB 1.013 19.954 19.000 -0.098 0.000 1.239 176 A HN 0.719 nan 8.150 nan 0.000 0.435 177 N N 0.292 119.035 118.700 0.071 0.000 3.243 177 N HA 0.279 5.020 4.740 0.002 0.000 0.280 177 N C 0.105 175.716 175.510 0.168 0.000 1.545 177 N CA -0.867 52.215 53.050 0.054 0.000 0.854 177 N CB 0.352 38.808 38.487 -0.052 0.000 1.612 177 N HN 0.300 nan 8.380 nan 0.000 0.577 178 L N -0.455 120.901 121.223 0.222 0.000 2.261 178 L HA 0.011 4.352 4.340 0.002 0.000 0.216 178 L C 1.495 178.508 176.870 0.240 0.000 1.114 178 L CA 1.101 56.085 54.840 0.239 0.000 0.777 178 L CB -0.224 42.001 42.059 0.276 0.000 0.910 178 L HN 0.582 nan 8.230 nan 0.000 0.440 179 L N -1.597 119.818 121.223 0.320 0.000 2.253 179 L HA 0.021 4.362 4.340 0.002 0.000 0.205 179 L C 0.730 177.766 176.870 0.277 0.000 1.078 179 L CA 0.245 55.208 54.840 0.205 0.000 0.805 179 L CB 0.139 42.264 42.059 0.110 0.000 0.963 179 L HN 0.487 nan 8.230 nan 0.000 0.459 180 H N -2.274 116.889 119.070 0.156 0.000 2.863 180 H HA 0.384 4.941 4.556 0.002 0.000 0.274 180 H C -1.531 173.884 175.328 0.144 0.000 1.457 180 H CA -1.247 54.903 56.048 0.170 0.000 1.151 180 H CB 0.763 30.654 29.762 0.215 0.000 1.844 180 H HN -0.113 nan 8.280 nan 0.000 0.562 181 I N 1.444 121.873 120.570 -0.236 0.000 2.534 181 I HA 0.316 4.487 4.170 0.002 0.000 0.288 181 I C -0.278 175.462 176.117 -0.628 0.000 1.077 181 I CA -0.725 60.309 61.300 -0.443 0.000 1.051 181 I CB 2.018 39.903 38.000 -0.192 0.000 1.234 181 I HN 0.609 nan 8.210 nan 0.000 0.425 182 S N 5.718 120.970 115.700 -0.747 0.000 2.525 182 S HA 0.704 5.175 4.470 0.002 0.000 0.290 182 S C -1.412 172.786 174.600 -0.671 0.000 1.152 182 S CA -0.205 57.718 58.200 -0.461 0.000 1.072 182 S CB 0.745 63.904 63.200 -0.069 0.000 1.027 182 S HN 0.361 nan 8.310 nan 0.000 0.500 183 Y N 1.938 121.987 120.300 -0.419 0.000 2.421 183 Y HA 0.571 5.122 4.550 0.002 0.000 0.339 183 Y C 0.043 175.728 175.900 -0.359 0.000 0.996 183 Y CA -0.708 57.174 58.100 -0.364 0.000 1.046 183 Y CB 1.828 39.960 38.460 -0.548 0.000 1.226 183 Y HN 0.858 nan 8.280 nan 0.000 0.445 184 E N 0.994 121.155 120.200 -0.066 0.000 2.409 184 E HA 0.659 5.010 4.350 0.002 0.000 0.280 184 E C -0.347 176.256 176.600 0.005 0.000 1.079 184 E CA -0.878 55.480 56.400 -0.070 0.000 0.840 184 E CB 1.847 31.486 29.700 -0.102 0.000 1.309 184 E HN 1.033 nan 8.360 nan 0.000 0.447 185 G N -0.079 108.723 108.800 0.003 0.000 2.660 185 G HA2 0.280 4.241 3.960 0.002 0.000 0.247 185 G HA3 0.280 4.241 3.960 0.002 0.000 0.247 185 G C 0.716 175.649 174.900 0.054 0.000 1.328 185 G CA 0.455 45.567 45.100 0.020 0.000 0.884 185 G HN 1.919 nan 8.290 nan 0.000 0.531 186 G N -1.835 106.992 108.800 0.044 0.000 2.634 186 G HA2 -0.081 3.880 3.960 0.002 0.000 0.309 186 G HA3 -0.081 3.880 3.960 0.002 0.000 0.309 186 G C 1.430 176.361 174.900 0.051 0.000 1.265 186 G CA 2.272 47.403 45.100 0.052 0.000 0.998 186 G HN 2.087 nan 8.290 nan 0.000 0.551 187 V N 0.678 120.634 119.914 0.070 0.000 2.867 187 V HA -0.068 4.054 4.120 0.002 0.000 0.260 187 V C 2.789 178.894 176.094 0.019 0.000 1.099 187 V CA 1.931 64.258 62.300 0.046 0.000 1.122 187 V CB -0.382 31.472 31.823 0.053 0.000 0.708 187 V HN 0.468 nan 8.190 nan 0.000 0.490 188 L N -0.087 121.142 121.223 0.010 0.000 2.465 188 L HA -0.021 4.321 4.340 0.002 0.000 0.224 188 L C 2.229 179.090 176.870 -0.015 0.000 1.145 188 L CA 1.233 56.050 54.840 -0.038 0.000 0.834 188 L CB -1.112 40.899 42.059 -0.081 0.000 0.944 188 L HN 0.435 nan 8.230 nan 0.000 0.451 189 E N -0.905 119.300 120.200 0.009 0.000 2.338 189 E HA -0.151 4.200 4.350 0.002 0.000 0.197 189 E C 0.364 176.983 176.600 0.032 0.000 1.007 189 E CA 0.310 56.721 56.400 0.019 0.000 0.849 189 E CB 0.040 29.753 29.700 0.022 0.000 0.774 189 E HN 0.292 nan 8.360 nan 0.000 0.506 190 D N 0.922 121.345 120.400 0.038 0.000 2.441 190 D HA 0.025 4.666 4.640 0.002 0.000 0.221 190 D C -1.509 174.839 176.300 0.080 0.000 1.156 190 D CA -2.569 51.473 54.000 0.069 0.000 0.896 190 D CB 1.000 41.848 40.800 0.080 0.000 1.028 190 D HN -0.096 nan 8.370 nan 0.000 0.509 191 P HA -0.135 nan 4.420 nan 0.000 0.222 191 P C 1.109 178.498 177.300 0.149 0.000 1.142 191 P CA 0.686 63.843 63.100 0.094 0.000 0.788 191 P CB 0.009 31.770 31.700 0.102 0.000 0.767 192 W N 0.661 121.952 121.300 -0.015 0.000 3.197 192 W HA 0.394 5.055 4.660 0.002 0.000 0.274 192 W C -0.420 176.087 176.519 -0.020 0.000 1.297 192 W CA 0.073 57.409 57.345 -0.015 0.000 1.662 192 W CB 0.446 29.900 29.460 -0.009 0.000 1.106 192 W HN -0.176 nan 8.180 nan 0.000 0.663 193 A N 2.008 124.830 122.820 0.004 0.000 2.274 193 A HA 0.251 4.572 4.320 0.002 0.000 0.309 193 A C -0.190 177.313 177.584 -0.134 0.000 1.226 193 A CA -0.386 51.607 52.037 -0.073 0.000 0.853 193 A CB 0.515 19.518 19.000 0.005 0.000 1.146 193 A HN 0.332 nan 8.150 nan 0.000 0.518 194 E N 2.727 122.821 120.200 -0.176 0.000 2.398 194 E HA 0.252 4.603 4.350 0.002 0.000 0.263 194 E C -2.120 174.395 176.600 -0.141 0.000 1.046 194 E CA -1.493 54.809 56.400 -0.163 0.000 0.908 194 E CB 0.382 29.986 29.700 -0.159 0.000 0.963 194 E HN 0.410 nan 8.360 nan 0.000 0.431 195 P HA 0.050 nan 4.420 nan 0.000 0.267 195 P C -2.430 174.749 177.300 -0.201 0.000 1.200 195 P CA -0.715 62.240 63.100 -0.241 0.000 0.772 195 P CB 0.032 31.521 31.700 -0.351 0.000 0.855 196 P HA 0.019 nan 4.420 nan 0.000 0.268 196 P C -0.550 176.675 177.300 -0.126 0.000 1.205 196 P CA 0.100 63.127 63.100 -0.122 0.000 0.771 196 P CB 0.611 32.278 31.700 -0.055 0.000 0.858 197 K N 1.435 121.794 120.400 -0.067 0.000 2.489 197 K HA 0.196 4.517 4.320 0.002 0.000 0.278 197 K C 1.323 177.900 176.600 -0.039 0.000 1.000 197 K CA 0.812 57.074 56.287 -0.042 0.000 1.012 197 K CB -0.477 32.008 32.500 -0.025 0.000 0.903 197 K HN 0.850 nan 8.250 nan 0.000 0.485 198 G N 2.389 111.176 108.800 -0.021 0.000 2.148 198 G HA2 -0.334 3.627 3.960 0.002 0.000 0.254 198 G HA3 -0.334 3.627 3.960 0.002 0.000 0.254 198 G C 0.608 175.479 174.900 -0.049 0.000 0.981 198 G CA 0.578 45.673 45.100 -0.009 0.000 0.670 198 G HN 0.720 nan 8.290 nan 0.000 0.528 199 M N -0.643 118.840 119.600 -0.194 0.000 2.123 199 M HA 0.300 4.781 4.480 0.002 0.000 0.263 199 M C 1.178 177.161 176.300 -0.528 0.000 1.069 199 M CA 0.824 55.861 55.300 -0.439 0.000 1.133 199 M CB -0.005 32.051 32.600 -0.907 0.000 1.356 199 M HN 0.148 nan 8.290 nan 0.000 0.415 200 F N 0.783 120.504 119.950 -0.381 0.000 2.595 200 F HA -0.027 4.501 4.527 0.002 0.000 0.359 200 F C 1.516 177.300 175.800 -0.027 0.000 1.147 200 F CA 0.653 58.494 58.000 -0.266 0.000 1.341 200 F CB 0.355 39.241 39.000 -0.190 0.000 1.104 200 F HN 0.103 nan 8.300 nan 0.000 0.603 201 R N 1.370 122.055 120.500 0.309 0.000 2.383 201 R HA 0.167 4.508 4.340 0.002 0.000 0.205 201 R C 1.639 178.045 176.300 0.177 0.000 0.875 201 R CA 0.095 56.325 56.100 0.217 0.000 1.039 201 R CB 0.085 30.516 30.300 0.219 0.000 1.267 201 R HN 0.694 nan 8.270 nan 0.000 0.635 202 M N 1.334 121.063 119.600 0.215 0.000 2.435 202 M HA 0.061 4.542 4.480 0.002 0.000 0.265 202 M C -0.100 176.265 176.300 0.109 0.000 1.104 202 M CA 1.004 56.395 55.300 0.151 0.000 1.140 202 M CB 0.680 33.381 32.600 0.168 0.000 1.372 202 M HN -0.004 nan 8.290 nan 0.000 0.456 203 T N -1.125 113.489 114.554 0.099 0.000 2.829 203 T HA 0.341 4.692 4.350 0.002 0.000 0.280 203 T C -0.583 174.108 174.700 -0.015 0.000 0.999 203 T CA -0.901 61.206 62.100 0.011 0.000 0.983 203 T CB 2.022 70.842 68.868 -0.079 0.000 0.968 203 T HN 0.365 nan 8.240 nan 0.000 0.446 204 Q N 1.473 121.253 119.800 -0.033 0.000 2.394 204 Q HA 0.148 4.489 4.340 0.002 0.000 0.248 204 Q C -0.324 175.625 176.000 -0.084 0.000 0.992 204 Q CA -0.476 55.300 55.803 -0.045 0.000 0.888 204 Q CB 0.599 29.298 28.738 -0.064 0.000 1.257 204 Q HN 0.808 nan 8.270 nan 0.000 0.462 205 D N 3.083 123.440 120.400 -0.071 0.000 2.390 205 D HA 0.109 4.750 4.640 0.002 0.000 0.249 205 D C -1.952 174.282 176.300 -0.110 0.000 1.144 205 D CA -1.727 52.215 54.000 -0.096 0.000 0.880 205 D CB 1.269 42.038 40.800 -0.052 0.000 1.182 205 D HN 0.305 nan 8.370 nan 0.000 0.451 206 P HA -0.181 nan 4.420 nan 0.000 0.216 206 P C 0.609 177.830 177.300 -0.132 0.000 1.154 206 P CA 1.307 64.321 63.100 -0.143 0.000 0.865 206 P CB 0.158 31.767 31.700 -0.152 0.000 0.789 207 E N -0.818 119.321 120.200 -0.102 0.000 2.401 207 E HA -0.151 4.200 4.350 0.002 0.000 0.199 207 E C 1.184 177.741 176.600 -0.071 0.000 1.023 207 E CA 0.857 57.209 56.400 -0.080 0.000 0.859 207 E CB -0.459 29.206 29.700 -0.058 0.000 0.780 207 E HN 0.381 nan 8.360 nan 0.000 0.523 208 E N -0.763 119.390 120.200 -0.078 0.000 2.583 208 E HA 0.258 4.609 4.350 0.002 0.000 0.213 208 E C 0.020 176.568 176.600 -0.087 0.000 0.989 208 E CA -0.040 56.320 56.400 -0.067 0.000 0.991 208 E CB 0.668 30.337 29.700 -0.053 0.000 1.040 208 E HN 0.127 nan 8.360 nan 0.000 0.481 209 A N 2.645 125.395 122.820 -0.117 0.000 2.332 209 A HA 0.435 4.757 4.320 0.002 0.000 0.258 209 A C -2.275 175.235 177.584 -0.123 0.000 1.087 209 A CA -1.159 50.786 52.037 -0.153 0.000 0.802 209 A CB -0.237 18.663 19.000 -0.166 0.000 1.042 209 A HN -0.159 nan 8.150 nan 0.000 0.489 210 P HA -0.046 nan 4.420 nan 0.000 0.264 210 P C -0.079 177.266 177.300 0.076 0.000 1.173 210 P CA 0.311 63.392 63.100 -0.031 0.000 0.761 210 P CB 0.432 32.107 31.700 -0.041 0.000 0.794 211 D N 0.830 121.291 120.400 0.103 0.000 2.317 211 D HA 0.010 4.651 4.640 0.002 0.000 0.211 211 D C 0.651 177.111 176.300 0.267 0.000 0.966 211 D CA 0.825 54.932 54.000 0.178 0.000 0.876 211 D CB 0.210 41.074 40.800 0.107 0.000 0.927 211 D HN 0.356 nan 8.370 nan 0.000 0.519 212 A N 1.265 124.212 122.820 0.212 0.000 2.317 212 A HA 0.562 4.884 4.320 0.002 0.000 0.327 212 A C -2.413 175.312 177.584 0.234 0.000 1.178 212 A CA -1.303 50.836 52.037 0.170 0.000 0.817 212 A CB 1.084 20.152 19.000 0.113 0.000 1.189 212 A HN -0.162 nan 8.150 nan 0.000 0.489 213 P HA 0.243 nan 4.420 nan 0.000 0.271 213 P C -0.468 176.820 177.300 -0.021 0.000 1.233 213 P CA -0.078 63.041 63.100 0.033 0.000 0.789 213 P CB 0.564 32.124 31.700 -0.233 0.000 0.951 214 E N 0.521 120.600 120.200 -0.203 0.000 2.266 214 E HA 0.335 4.686 4.350 0.002 0.000 0.268 214 E C -1.384 175.070 176.600 -0.243 0.000 0.879 214 E CA -0.662 55.672 56.400 -0.110 0.000 0.762 214 E CB 0.834 30.499 29.700 -0.058 0.000 1.199 214 E HN 0.287 nan 8.360 nan 0.000 0.422 215 Y N 1.556 121.845 120.300 -0.019 0.000 2.361 215 Y HA 0.536 5.087 4.550 0.002 0.000 0.332 215 Y C -0.220 175.681 175.900 0.001 0.000 1.101 215 Y CA -0.579 57.514 58.100 -0.012 0.000 1.137 215 Y CB 1.998 40.455 38.460 -0.004 0.000 1.207 215 Y HN 0.261 nan 8.280 nan 0.000 0.463 216 V N 3.310 123.312 119.914 0.147 0.000 2.888 216 V HA 0.524 4.646 4.120 0.002 0.000 0.309 216 V C -1.355 174.801 176.094 0.104 0.000 1.114 216 V CA -0.574 61.787 62.300 0.102 0.000 0.940 216 V CB 2.132 33.993 31.823 0.063 0.000 1.021 216 V HN 0.879 nan 8.190 nan 0.000 0.426 217 E N 4.129 124.379 120.200 0.084 0.000 2.222 217 E HA 0.704 5.055 4.350 0.002 0.000 0.267 217 E C -1.588 175.047 176.600 0.057 0.000 0.884 217 E CA -0.729 55.718 56.400 0.078 0.000 0.764 217 E CB 2.626 32.364 29.700 0.063 0.000 1.169 217 E HN 0.528 nan 8.360 nan 0.000 0.413 218 V N 2.162 122.120 119.914 0.075 0.000 2.588 218 V HA 0.254 4.375 4.120 0.002 0.000 0.304 218 V C -0.289 175.820 176.094 0.025 0.000 1.042 218 V CA -0.818 61.487 62.300 0.008 0.000 0.877 218 V CB 1.738 33.564 31.823 0.005 0.000 0.996 218 V HN 0.672 nan 8.190 nan 0.000 0.425 219 E N 3.328 123.479 120.200 -0.081 0.000 2.197 219 E HA 0.553 4.904 4.350 0.002 0.000 0.281 219 E C -1.777 174.721 176.600 -0.171 0.000 0.995 219 E CA -0.480 55.913 56.400 -0.010 0.000 0.808 219 E CB 1.103 30.805 29.700 0.004 0.000 1.093 219 E HN 0.499 nan 8.360 nan 0.000 0.394 220 F N 3.854 123.810 119.950 0.009 0.000 2.469 220 F HA 0.291 4.819 4.527 0.002 0.000 0.332 220 F C 0.275 176.118 175.800 0.072 0.000 1.103 220 F CA -0.769 57.226 58.000 -0.008 0.000 0.979 220 F CB 1.120 40.073 39.000 -0.078 0.000 1.137 220 F HN 0.576 nan 8.300 nan 0.000 0.463 221 F N 1.386 121.373 119.950 0.061 0.000 2.390 221 F HA 0.289 4.817 4.527 0.002 0.000 0.281 221 F C 0.629 176.445 175.800 0.028 0.000 1.016 221 F CA 0.880 58.900 58.000 0.033 0.000 1.286 221 F CB 0.328 39.332 39.000 0.007 0.000 1.134 221 F HN 0.453 nan 8.300 nan 0.000 0.597 222 E N -0.539 119.493 120.200 -0.281 0.000 4.139 222 E HA 0.355 4.707 4.350 0.002 0.000 0.227 222 E C 0.288 176.796 176.600 -0.153 0.000 1.187 222 E CA 0.366 56.528 56.400 -0.397 0.000 1.324 222 E CB 0.405 29.774 29.700 -0.552 0.000 1.207 222 E HN 0.544 nan 8.360 nan 0.000 0.422 223 G N 1.124 109.882 108.800 -0.069 0.000 2.232 223 G HA2 -0.182 3.779 3.960 0.002 0.000 0.226 223 G HA3 -0.182 3.779 3.960 0.002 0.000 0.226 223 G C -0.116 174.792 174.900 0.013 0.000 0.996 223 G CA -0.284 44.788 45.100 -0.047 0.000 0.626 223 G HN 0.340 nan 8.290 nan 0.000 0.509 224 D N 1.967 122.368 120.400 0.001 0.000 2.350 224 D HA 0.505 5.146 4.640 0.002 0.000 0.245 224 D C -2.588 173.526 176.300 -0.310 0.000 1.036 224 D CA -1.298 52.558 54.000 -0.240 0.000 0.848 224 D CB 2.403 43.097 40.800 -0.176 0.000 1.307 224 D HN 0.135 nan 8.370 nan 0.000 0.469 225 P HA 0.012 nan 4.420 nan 0.000 0.276 225 P C 0.731 177.831 177.300 -0.333 0.000 1.253 225 P CA -0.253 62.298 63.100 -0.915 0.000 0.766 225 P CB 1.141 32.270 31.700 -0.951 0.000 0.845 226 V N 0.620 120.399 119.914 -0.226 0.000 3.645 226 V HA 0.642 4.763 4.120 0.002 0.000 0.275 226 V C 0.534 176.593 176.094 -0.058 0.000 1.356 226 V CA 0.340 62.604 62.300 -0.060 0.000 1.051 226 V CB -0.215 31.602 31.823 -0.010 0.000 0.828 226 V HN 0.615 nan 8.190 nan 0.000 0.441 227 A N -0.374 122.387 122.820 -0.099 0.000 2.606 227 A HA 0.835 5.156 4.320 0.002 0.000 0.293 227 A C -1.318 176.229 177.584 -0.061 0.000 1.082 227 A CA -0.441 51.562 52.037 -0.057 0.000 0.685 227 A CB 2.182 21.161 19.000 -0.035 0.000 1.284 227 A HN 0.452 nan 8.150 nan 0.000 0.408 228 V N 2.156 122.056 119.914 -0.024 0.000 2.531 228 V HA 0.391 4.513 4.120 0.002 0.000 0.301 228 V C -0.105 175.995 176.094 0.011 0.000 1.034 228 V CA -0.786 61.511 62.300 -0.006 0.000 0.865 228 V CB 1.525 33.352 31.823 0.007 0.000 0.995 228 V HN 0.959 nan 8.190 nan 0.000 0.424 229 N N 3.730 122.443 118.700 0.022 0.000 2.710 229 N HA -0.239 4.502 4.740 0.002 0.000 0.249 229 N C 1.230 176.751 175.510 0.018 0.000 1.059 229 N CA 1.614 54.681 53.050 0.028 0.000 0.720 229 N CB -0.931 37.578 38.487 0.037 0.000 0.983 229 N HN 1.601 nan 8.380 nan 0.000 0.544 230 G N -0.665 108.141 108.800 0.011 0.000 2.199 230 G HA2 -0.350 3.611 3.960 0.002 0.000 0.254 230 G HA3 -0.350 3.611 3.960 0.002 0.000 0.254 230 G C -0.202 174.699 174.900 0.000 0.000 0.982 230 G CA 0.584 45.687 45.100 0.005 0.000 0.632 230 G HN 0.646 nan 8.290 nan 0.000 0.529 231 E N 1.197 121.398 120.200 0.002 0.000 2.134 231 E HA 0.450 4.801 4.350 0.002 0.000 0.278 231 E C 0.463 177.060 176.600 -0.005 0.000 0.959 231 E CA -1.015 55.385 56.400 0.000 0.000 0.783 231 E CB 0.421 30.125 29.700 0.007 0.000 1.095 231 E HN 0.175 nan 8.360 nan 0.000 0.399 232 R N 3.946 124.440 120.500 -0.010 0.000 2.489 232 R HA 0.273 4.614 4.340 0.002 0.000 0.287 232 R C -0.271 176.027 176.300 -0.003 0.000 1.053 232 R CA 0.143 56.235 56.100 -0.013 0.000 1.036 232 R CB -0.067 30.221 30.300 -0.020 0.000 0.966 232 R HN 0.544 nan 8.270 nan 0.000 0.432 233 L N 0.929 122.154 121.223 0.003 0.000 2.422 233 L HA 0.290 4.632 4.340 0.002 0.000 0.264 233 L C 0.397 177.283 176.870 0.026 0.000 0.984 233 L CA -0.915 53.934 54.840 0.014 0.000 0.819 233 L CB 2.342 44.411 42.059 0.017 0.000 1.330 233 L HN 0.717 nan 8.230 nan 0.000 0.410 234 S N 1.080 116.792 115.700 0.020 0.000 2.589 234 S HA 0.251 4.722 4.470 0.002 0.000 0.265 234 S C -2.023 172.583 174.600 0.010 0.000 1.342 234 S CA -0.857 57.353 58.200 0.016 0.000 1.005 234 S CB 0.867 64.069 63.200 0.003 0.000 0.909 234 S HN 0.426 nan 8.310 nan 0.000 0.555 235 P HA -0.163 nan 4.420 nan 0.000 0.215 235 P C 1.658 178.856 177.300 -0.170 0.000 1.163 235 P CA 2.296 65.274 63.100 -0.204 0.000 0.894 235 P CB -0.285 31.084 31.700 -0.551 0.000 0.791 236 A N -0.485 122.258 122.820 -0.128 0.000 1.898 236 A HA -0.088 4.233 4.320 0.002 0.000 0.216 236 A C 2.324 179.903 177.584 -0.008 0.000 1.181 236 A CA 2.089 54.090 52.037 -0.060 0.000 0.620 236 A CB -1.622 17.365 19.000 -0.022 0.000 0.819 236 A HN 0.195 nan 8.150 nan 0.000 0.442 237 A N -0.448 122.372 122.820 0.000 0.000 1.933 237 A HA -0.041 4.280 4.320 0.002 0.000 0.218 237 A C 2.202 179.803 177.584 0.028 0.000 1.175 237 A CA 1.479 53.526 52.037 0.017 0.000 0.628 237 A CB -0.573 18.437 19.000 0.015 0.000 0.814 237 A HN 0.595 nan 8.150 nan 0.000 0.444 238 L N -0.918 120.327 121.223 0.037 0.000 2.093 238 L HA -0.058 4.283 4.340 0.002 0.000 0.208 238 L C 2.405 179.314 176.870 0.065 0.000 1.085 238 L CA 1.149 56.021 54.840 0.054 0.000 0.755 238 L CB -0.129 41.980 42.059 0.084 0.000 0.904 238 L HN 0.473 nan 8.230 nan 0.000 0.435 239 L N -0.557 120.707 121.223 0.069 0.000 2.093 239 L HA -0.239 4.102 4.340 0.002 0.000 0.208 239 L C 2.599 179.509 176.870 0.067 0.000 1.085 239 L CA 1.340 56.225 54.840 0.075 0.000 0.755 239 L CB -0.129 41.961 42.059 0.051 0.000 0.904 239 L HN 0.421 nan 8.230 nan 0.000 0.435 240 Q N 0.359 120.192 119.800 0.055 0.000 2.020 240 Q HA -0.292 4.049 4.340 0.002 0.000 0.202 240 Q C 2.174 178.207 176.000 0.055 0.000 0.982 240 Q CA 2.020 57.856 55.803 0.055 0.000 0.838 240 Q CB -0.275 28.489 28.738 0.044 0.000 0.899 240 Q HN 0.195 nan 8.270 nan 0.000 0.423 241 R N 0.102 120.631 120.500 0.049 0.000 2.096 241 R HA -0.092 4.249 4.340 0.002 0.000 0.240 241 R C 2.140 178.475 176.300 0.058 0.000 1.139 241 R CA 1.993 58.122 56.100 0.049 0.000 0.952 241 R CB -0.933 29.391 30.300 0.040 0.000 0.854 241 R HN 0.489 nan 8.270 nan 0.000 0.436 242 L N 0.480 121.740 121.223 0.062 0.000 2.275 242 L HA -0.113 4.228 4.340 0.002 0.000 0.215 242 L C 1.740 178.658 176.870 0.081 0.000 1.119 242 L CA 0.921 55.803 54.840 0.071 0.000 0.790 242 L CB -0.535 41.566 42.059 0.071 0.000 0.919 242 L HN 0.265 nan 8.230 nan 0.000 0.443 243 N N 0.291 119.039 118.700 0.080 0.000 2.171 243 N HA -0.152 4.589 4.740 0.002 0.000 0.184 243 N C 1.701 177.259 175.510 0.079 0.000 1.021 243 N CA 1.105 54.206 53.050 0.085 0.000 0.854 243 N CB -0.034 38.505 38.487 0.087 0.000 0.994 243 N HN 0.426 nan 8.380 nan 0.000 0.426 244 E N 0.842 121.085 120.200 0.071 0.000 2.031 244 E HA -0.077 4.274 4.350 0.002 0.000 0.193 244 E C 2.067 178.715 176.600 0.080 0.000 0.994 244 E CA 0.825 57.264 56.400 0.064 0.000 0.800 244 E CB -0.110 29.623 29.700 0.055 0.000 0.752 244 E HN 0.307 nan 8.360 nan 0.000 0.447 245 I N 0.768 121.396 120.570 0.096 0.000 2.226 245 I HA -0.195 3.976 4.170 0.002 0.000 0.245 245 I C 2.519 178.752 176.117 0.195 0.000 1.100 245 I CA 1.302 62.685 61.300 0.139 0.000 1.374 245 I CB -0.537 37.529 38.000 0.110 0.000 1.057 245 I HN 0.187 nan 8.210 nan 0.000 0.413 246 G N 0.288 109.169 108.800 0.135 0.000 2.403 246 G HA2 -0.102 3.859 3.960 0.002 0.000 0.216 246 G HA3 -0.102 3.859 3.960 0.002 0.000 0.216 246 G C 1.719 176.687 174.900 0.115 0.000 1.154 246 G CA 0.685 45.863 45.100 0.130 0.000 0.784 246 G HN 0.477 nan 8.290 nan 0.000 0.538 247 G N 0.576 109.426 108.800 0.083 0.000 2.446 247 G HA2 -0.253 3.708 3.960 0.002 0.000 0.217 247 G HA3 -0.253 3.708 3.960 0.002 0.000 0.217 247 G C 1.771 176.678 174.900 0.012 0.000 1.168 247 G CA 1.047 46.176 45.100 0.047 0.000 0.771 247 G HN 0.457 nan 8.290 nan 0.000 0.551 248 R N -0.198 120.303 120.500 0.003 0.000 2.139 248 R HA -0.168 4.173 4.340 0.002 0.000 0.243 248 R C 1.872 178.020 176.300 -0.253 0.000 1.145 248 R CA 1.750 57.779 56.100 -0.117 0.000 0.976 248 R CB -0.301 29.912 30.300 -0.144 0.000 0.866 248 R HN 0.529 nan 8.270 nan 0.000 0.449 249 H N -1.685 117.372 119.070 -0.022 0.000 2.539 249 H HA 0.246 4.803 4.556 0.002 0.000 0.269 249 H C 0.740 176.020 175.328 -0.081 0.000 0.980 249 H CA 0.612 56.632 56.048 -0.047 0.000 1.152 249 H CB 0.964 30.711 29.762 -0.025 0.000 1.407 249 H HN 0.506 nan 8.280 nan 0.000 0.564 250 G N 0.891 109.680 108.800 -0.018 0.000 2.246 250 G HA2 -0.276 3.685 3.960 0.002 0.000 0.273 250 G HA3 -0.276 3.685 3.960 0.002 0.000 0.273 250 G C -0.053 174.796 174.900 -0.085 0.000 1.055 250 G CA 0.367 45.416 45.100 -0.086 0.000 0.851 250 G HN 0.266 nan 8.290 nan 0.000 0.500 251 V N -0.433 119.471 119.914 -0.017 0.000 2.686 251 V HA 0.707 4.828 4.120 0.002 0.000 0.295 251 V C 1.580 177.670 176.094 -0.007 0.000 1.057 251 V CA 1.169 63.462 62.300 -0.012 0.000 1.012 251 V CB 1.414 33.256 31.823 0.032 0.000 1.006 251 V HN 2.009 nan 8.190 nan 0.000 0.477 252 G N 3.959 112.758 108.800 -0.001 0.000 2.203 252 G HA2 -0.194 3.767 3.960 0.002 0.000 0.231 252 G HA3 -0.194 3.767 3.960 0.002 0.000 0.231 252 G C -0.039 174.881 174.900 0.033 0.000 1.058 252 G CA -0.313 44.811 45.100 0.040 0.000 0.781 252 G HN 0.633 nan 8.290 nan 0.000 0.496 253 R N -0.739 119.732 120.500 -0.047 0.000 2.346 253 R HA 0.703 5.044 4.340 0.002 0.000 0.311 253 R C -0.525 175.787 176.300 0.021 0.000 0.983 253 R CA -0.631 55.425 56.100 -0.074 0.000 0.880 253 R CB 2.557 32.642 30.300 -0.357 0.000 1.100 253 R HN 0.328 nan 8.270 nan 0.000 0.453 254 V N 2.333 122.328 119.914 0.135 0.000 2.841 254 V HA 0.338 4.459 4.120 0.002 0.000 0.310 254 V C -1.626 174.542 176.094 0.123 0.000 1.090 254 V CA -0.624 61.736 62.300 0.100 0.000 0.930 254 V CB 2.349 34.274 31.823 0.171 0.000 1.014 254 V HN 0.742 nan 8.190 nan 0.000 0.425 255 D N 5.964 126.355 120.400 -0.015 0.000 2.469 255 D HA 0.515 5.156 4.640 0.002 0.000 0.251 255 D C -0.754 175.505 176.300 -0.068 0.000 1.173 255 D CA -0.108 53.874 54.000 -0.028 0.000 0.882 255 D CB 1.265 42.026 40.800 -0.064 0.000 1.129 255 D HN 0.741 nan 8.370 nan 0.000 0.549 256 I N -0.278 120.303 120.570 0.019 0.000 2.865 256 I HA 0.588 4.759 4.170 0.002 0.000 0.302 256 I C -1.231 174.925 176.117 0.064 0.000 1.140 256 I CA -1.093 60.226 61.300 0.031 0.000 1.021 256 I CB 2.345 40.405 38.000 0.101 0.000 1.233 256 I HN -0.096 nan 8.210 nan 0.000 0.427 257 V N 4.442 124.392 119.914 0.059 0.000 2.333 257 V HA 0.283 4.404 4.120 0.002 0.000 0.274 257 V C 0.244 176.393 176.094 0.092 0.000 1.028 257 V CA -0.260 62.082 62.300 0.071 0.000 0.851 257 V CB 0.857 32.717 31.823 0.062 0.000 1.000 257 V HN 0.900 nan 8.190 nan 0.000 0.456 258 E N 4.910 125.185 120.200 0.124 0.000 2.239 258 E HA 0.408 4.759 4.350 0.002 0.000 0.261 258 E C -0.918 175.798 176.600 0.193 0.000 1.016 258 E CA -1.017 55.474 56.400 0.152 0.000 0.882 258 E CB 1.465 31.291 29.700 0.210 0.000 1.190 258 E HN 0.473 nan 8.360 nan 0.000 0.415 259 N N 1.806 120.647 118.700 0.235 0.000 2.457 259 N HA 0.191 4.932 4.740 0.002 0.000 0.250 259 N C -0.532 175.274 175.510 0.493 0.000 0.982 259 N CA -0.298 52.928 53.050 0.292 0.000 0.941 259 N CB 1.217 39.855 38.487 0.252 0.000 1.120 259 N HN 0.309 nan 8.380 nan 0.000 0.505 260 R N 0.689 121.444 120.500 0.426 0.000 2.679 260 R HA 0.096 4.437 4.340 0.002 0.000 0.269 260 R C 1.082 177.686 176.300 0.507 0.000 1.076 260 R CA -0.431 55.963 56.100 0.490 0.000 1.160 260 R CB 0.570 31.023 30.300 0.255 0.000 1.054 260 R HN 0.448 nan 8.270 nan 0.000 0.507 261 F N 1.666 121.770 119.950 0.257 0.000 2.325 261 F HA -0.062 4.466 4.527 0.002 0.000 0.299 261 F C 1.579 177.341 175.800 -0.063 0.000 1.090 261 F CA 0.981 58.968 58.000 -0.022 0.000 1.392 261 F CB 0.070 38.967 39.000 -0.172 0.000 1.053 261 F HN 0.178 nan 8.300 nan 0.000 0.521 262 V N -0.176 119.735 119.914 -0.005 0.000 3.380 262 V HA 0.109 4.230 4.120 0.002 0.000 0.268 262 V C 1.903 177.958 176.094 -0.064 0.000 1.168 262 V CA 1.361 63.586 62.300 -0.125 0.000 1.156 262 V CB -0.509 31.279 31.823 -0.058 0.000 0.785 262 V HN 0.673 nan 8.190 nan 0.000 0.487 263 G N -0.344 108.468 108.800 0.021 0.000 2.428 263 G HA2 -0.168 3.793 3.960 0.002 0.000 0.199 263 G HA3 -0.168 3.793 3.960 0.002 0.000 0.199 263 G C -0.052 174.889 174.900 0.069 0.000 1.005 263 G CA -0.010 45.112 45.100 0.036 0.000 0.671 263 G HN 0.435 nan 8.290 nan 0.000 0.485 264 M N 0.546 120.194 119.600 0.080 0.000 2.762 264 M HA 0.832 5.313 4.480 0.002 0.000 0.306 264 M C -0.088 176.279 176.300 0.112 0.000 1.223 264 M CA -1.175 54.173 55.300 0.081 0.000 0.896 264 M CB 0.724 33.359 32.600 0.057 0.000 1.684 264 M HN 0.006 nan 8.290 nan 0.000 0.491 265 K N 0.111 120.570 120.400 0.097 0.000 2.126 265 K HA 0.694 5.015 4.320 0.002 0.000 0.257 265 K C -0.574 176.084 176.600 0.096 0.000 1.007 265 K CA -0.516 55.836 56.287 0.107 0.000 0.928 265 K CB 1.291 33.842 32.500 0.086 0.000 1.013 265 K HN 0.723 nan 8.250 nan 0.000 0.473 266 S N 0.699 116.461 115.700 0.105 0.000 2.536 266 S HA 0.261 4.733 4.470 0.002 0.000 0.271 266 S C -1.511 173.131 174.600 0.070 0.000 1.134 266 S CA -0.912 57.338 58.200 0.082 0.000 0.897 266 S CB 1.250 64.508 63.200 0.097 0.000 1.094 266 S HN 0.495 nan 8.310 nan 0.000 0.473 267 R N 2.499 123.021 120.500 0.036 0.000 2.216 267 R HA 0.551 4.892 4.340 0.002 0.000 0.332 267 R C -0.030 176.248 176.300 -0.036 0.000 1.056 267 R CA -0.040 56.066 56.100 0.010 0.000 0.901 267 R CB 0.319 30.618 30.300 -0.002 0.000 1.039 267 R HN 0.799 nan 8.270 nan 0.000 0.456 268 G N 1.924 110.699 108.800 -0.043 0.000 2.542 268 G HA2 0.536 4.497 3.960 0.002 0.000 0.311 268 G HA3 0.536 4.497 3.960 0.002 0.000 0.311 268 G C -1.472 173.237 174.900 -0.318 0.000 1.298 268 G CA -0.360 44.607 45.100 -0.222 0.000 0.973 268 G HN 0.372 nan 8.290 nan 0.000 0.487 269 V N 1.712 121.277 119.914 -0.580 0.000 2.588 269 V HA 0.606 4.727 4.120 0.002 0.000 0.304 269 V C -1.241 174.585 176.094 -0.447 0.000 1.042 269 V CA -0.666 61.434 62.300 -0.335 0.000 0.877 269 V CB 1.125 32.777 31.823 -0.285 0.000 0.996 269 V HN 0.698 nan 8.190 nan 0.000 0.425 270 Y N 2.060 122.512 120.300 0.252 0.000 2.524 270 Y HA 0.630 5.181 4.550 0.002 0.000 0.347 270 Y C 0.076 176.200 175.900 0.372 0.000 1.005 270 Y CA -1.118 57.183 58.100 0.336 0.000 1.025 270 Y CB 2.018 40.727 38.460 0.415 0.000 1.275 270 Y HN 0.720 nan 8.280 nan 0.000 0.460 271 E N -0.058 120.457 120.200 0.526 0.000 2.216 271 E HA 0.601 4.952 4.350 0.002 0.000 0.260 271 E C -1.376 175.421 176.600 0.329 0.000 0.880 271 E CA -1.040 55.578 56.400 0.363 0.000 0.765 271 E CB 1.664 31.590 29.700 0.377 0.000 1.174 271 E HN 0.546 nan 8.360 nan 0.000 0.417 272 T N 4.446 119.150 114.554 0.251 0.000 3.504 272 T HA 0.202 4.554 4.350 0.002 0.000 0.286 272 T C -1.919 172.867 174.700 0.143 0.000 1.530 272 T CA -1.142 61.089 62.100 0.220 0.000 1.652 272 T CB 0.682 69.665 68.868 0.192 0.000 0.895 272 T HN 0.367 nan 8.240 nan 0.000 0.674 273 P HA -0.192 nan 4.420 nan 0.000 0.211 273 P C 1.911 179.273 177.300 0.104 0.000 1.181 273 P CA 1.581 64.741 63.100 0.099 0.000 0.929 273 P CB -0.182 31.572 31.700 0.091 0.000 0.789 274 G N -0.376 108.487 108.800 0.106 0.000 2.440 274 G HA2 -0.216 3.745 3.960 0.002 0.000 0.218 274 G HA3 -0.216 3.745 3.960 0.002 0.000 0.218 274 G C 1.980 176.944 174.900 0.105 0.000 1.154 274 G CA 1.138 46.299 45.100 0.101 0.000 0.767 274 G HN 0.453 nan 8.290 nan 0.000 0.552 275 G N -0.052 108.809 108.800 0.101 0.000 2.432 275 G HA2 -0.113 3.848 3.960 0.002 0.000 0.219 275 G HA3 -0.113 3.848 3.960 0.002 0.000 0.219 275 G C 1.801 176.762 174.900 0.101 0.000 1.135 275 G CA 1.670 46.823 45.100 0.088 0.000 0.767 275 G HN 0.396 nan 8.290 nan 0.000 0.550 276 T N 0.978 115.595 114.554 0.105 0.000 2.904 276 T HA 0.058 4.409 4.350 0.002 0.000 0.267 276 T C 2.346 177.178 174.700 0.219 0.000 1.059 276 T CA 0.491 62.665 62.100 0.124 0.000 1.137 276 T CB -0.031 68.911 68.868 0.123 0.000 0.879 276 T HN 0.242 nan 8.240 nan 0.000 0.467 277 I N 0.677 121.355 120.570 0.181 0.000 2.202 277 I HA -0.092 4.079 4.170 0.002 0.000 0.242 277 I C 2.193 178.427 176.117 0.194 0.000 1.091 277 I CA 1.112 62.525 61.300 0.189 0.000 1.368 277 I CB -0.273 37.804 38.000 0.128 0.000 1.058 277 I HN 0.188 nan 8.210 nan 0.000 0.410 278 L N -0.562 120.760 121.223 0.165 0.000 2.083 278 L HA -0.272 4.069 4.340 0.002 0.000 0.209 278 L C 2.655 179.601 176.870 0.127 0.000 1.083 278 L CA 1.466 56.417 54.840 0.186 0.000 0.752 278 L CB -0.758 41.384 42.059 0.138 0.000 0.899 278 L HN 0.276 nan 8.230 nan 0.000 0.433 279 Y N 0.441 120.708 120.300 -0.055 0.000 2.070 279 Y HA -0.326 4.225 4.550 0.002 0.000 0.280 279 Y C 2.903 178.658 175.900 -0.241 0.000 1.148 279 Y CA 1.940 59.916 58.100 -0.208 0.000 1.125 279 Y CB -0.293 37.952 38.460 -0.358 0.000 0.975 279 Y HN 0.198 nan 8.280 nan 0.000 0.492 280 H N -0.726 118.390 119.070 0.077 0.000 2.423 280 H HA -0.006 4.551 4.556 0.002 0.000 0.297 280 H C 2.320 177.595 175.328 -0.088 0.000 1.075 280 H CA 1.091 57.129 56.048 -0.017 0.000 1.342 280 H CB -0.654 29.151 29.762 0.072 0.000 1.395 280 H HN 0.518 nan 8.280 nan 0.000 0.530 281 A N 1.367 124.241 122.820 0.091 0.000 1.930 281 A HA -0.176 4.145 4.320 0.002 0.000 0.217 281 A C 2.521 179.953 177.584 -0.252 0.000 1.175 281 A CA 1.451 53.538 52.037 0.083 0.000 0.627 281 A CB -0.459 18.740 19.000 0.332 0.000 0.815 281 A HN 0.301 nan 8.150 nan 0.000 0.443 282 R N -0.437 119.791 120.500 -0.453 0.000 2.070 282 R HA -0.101 4.240 4.340 0.002 0.000 0.233 282 R C 2.396 178.331 176.300 -0.607 0.000 1.137 282 R CA 1.542 57.097 56.100 -0.908 0.000 0.945 282 R CB -0.262 29.657 30.300 -0.635 0.000 0.845 282 R HN 0.490 nan 8.270 nan 0.000 0.430 283 R N -0.099 120.122 120.500 -0.466 0.000 2.096 283 R HA -0.076 4.265 4.340 0.002 0.000 0.235 283 R C 2.328 178.486 176.300 -0.237 0.000 1.127 283 R CA 1.216 57.108 56.100 -0.347 0.000 0.968 283 R CB -0.338 29.762 30.300 -0.334 0.000 0.861 283 R HN 0.289 nan 8.270 nan 0.000 0.440 284 A N 0.763 123.467 122.820 -0.192 0.000 1.908 284 A HA -0.123 4.198 4.320 0.002 0.000 0.218 284 A C 2.341 179.828 177.584 -0.162 0.000 1.181 284 A CA 1.469 53.430 52.037 -0.128 0.000 0.627 284 A CB -0.476 18.485 19.000 -0.065 0.000 0.818 284 A HN 0.121 nan 8.150 nan 0.000 0.445 285 V N 0.016 119.785 119.914 -0.242 0.000 2.453 285 V HA -0.211 3.910 4.120 0.002 0.000 0.247 285 V C 2.290 178.250 176.094 -0.224 0.000 1.048 285 V CA 2.011 64.171 62.300 -0.232 0.000 1.049 285 V CB -0.806 30.814 31.823 -0.338 0.000 0.672 285 V HN 0.624 nan 8.190 nan 0.000 0.457 286 E N 0.832 120.870 120.200 -0.270 0.000 2.153 286 E HA -0.185 4.166 4.350 0.002 0.000 0.194 286 E C 2.306 178.818 176.600 -0.147 0.000 0.988 286 E CA 1.471 57.742 56.400 -0.215 0.000 0.811 286 E CB -0.214 29.346 29.700 -0.233 0.000 0.746 286 E HN 0.752 nan 8.360 nan 0.000 0.466 287 S N 0.404 116.023 115.700 -0.136 0.000 2.442 287 S HA -0.090 4.382 4.470 0.002 0.000 0.236 287 S C 1.842 176.394 174.600 -0.081 0.000 1.007 287 S CA 0.735 58.877 58.200 -0.097 0.000 0.965 287 S CB -0.128 63.015 63.200 -0.096 0.000 0.773 287 S HN 0.196 nan 8.310 nan 0.000 0.504 288 L N 0.916 122.085 121.223 -0.089 0.000 2.470 288 L HA 0.154 4.495 4.340 0.002 0.000 0.219 288 L C 2.623 179.467 176.870 -0.042 0.000 1.071 288 L CA 1.078 55.887 54.840 -0.052 0.000 0.850 288 L CB -0.316 41.708 42.059 -0.059 0.000 1.040 288 L HN 0.521 nan 8.230 nan 0.000 0.475 289 T N -2.719 111.788 114.554 -0.077 0.000 3.044 289 T HA 0.270 4.621 4.350 0.002 0.000 0.250 289 T C 0.629 175.273 174.700 -0.093 0.000 1.081 289 T CA -0.055 61.995 62.100 -0.083 0.000 1.040 289 T CB 0.080 68.885 68.868 -0.106 0.000 0.962 289 T HN -0.041 nan 8.240 nan 0.000 0.506 290 L N 2.358 123.524 121.223 -0.095 0.000 2.317 290 L HA 0.461 4.802 4.340 0.002 0.000 0.281 290 L C 0.121 176.941 176.870 -0.083 0.000 1.024 290 L CA -1.105 53.678 54.840 -0.096 0.000 0.810 290 L CB 1.507 43.504 42.059 -0.103 0.000 1.240 290 L HN 0.269 nan 8.230 nan 0.000 0.427 291 D N 2.855 123.206 120.400 -0.082 0.000 2.399 291 D HA -0.025 4.616 4.640 0.002 0.000 0.241 291 D C 1.019 177.242 176.300 -0.128 0.000 1.133 291 D CA -0.126 53.822 54.000 -0.087 0.000 0.890 291 D CB 1.302 42.060 40.800 -0.071 0.000 1.201 291 D HN 0.540 nan 8.370 nan 0.000 0.432 292 R N 2.212 122.611 120.500 -0.168 0.000 2.122 292 R HA -0.196 4.145 4.340 0.002 0.000 0.236 292 R C 1.635 177.651 176.300 -0.473 0.000 1.129 292 R CA 1.658 57.561 56.100 -0.328 0.000 0.925 292 R CB -0.055 30.078 30.300 -0.278 0.000 0.850 292 R HN 0.543 nan 8.270 nan 0.000 0.431 293 E N 0.132 120.172 120.200 -0.267 0.000 2.110 293 E HA -0.140 4.211 4.350 0.002 0.000 0.193 293 E C 2.153 178.722 176.600 -0.052 0.000 0.988 293 E CA 1.124 57.436 56.400 -0.147 0.000 0.804 293 E CB -0.287 29.383 29.700 -0.051 0.000 0.745 293 E HN 0.262 nan 8.360 nan 0.000 0.458 294 V N 1.695 121.581 119.914 -0.046 0.000 2.295 294 V HA -0.247 3.874 4.120 0.002 0.000 0.246 294 V C 2.475 178.599 176.094 0.049 0.000 1.049 294 V CA 1.615 63.927 62.300 0.020 0.000 1.024 294 V CB -0.559 31.253 31.823 -0.018 0.000 0.648 294 V HN 0.177 nan 8.190 nan 0.000 0.447 295 L N 0.049 121.262 121.223 -0.017 0.000 2.012 295 L HA -0.213 4.128 4.340 0.002 0.000 0.210 295 L C 2.362 179.327 176.870 0.158 0.000 1.073 295 L CA 2.150 57.011 54.840 0.035 0.000 0.748 295 L CB -1.055 40.998 42.059 -0.012 0.000 0.891 295 L HN 0.467 nan 8.230 nan 0.000 0.431 296 H N -1.741 117.350 119.070 0.035 0.000 2.387 296 H HA -0.200 4.357 4.556 0.002 0.000 0.299 296 H C 2.125 177.480 175.328 0.045 0.000 1.099 296 H CA 1.096 57.163 56.048 0.032 0.000 1.315 296 H CB 0.212 29.987 29.762 0.021 0.000 1.380 296 H HN 0.435 nan 8.280 nan 0.000 0.513 297 Q N 1.019 120.933 119.800 0.189 0.000 2.083 297 Q HA -0.109 4.232 4.340 0.002 0.000 0.198 297 Q C 2.363 178.450 176.000 0.145 0.000 0.969 297 Q CA 0.965 56.840 55.803 0.120 0.000 0.838 297 Q CB -0.015 28.788 28.738 0.108 0.000 0.900 297 Q HN 0.100 nan 8.270 nan 0.000 0.436 298 R N 0.496 121.158 120.500 0.270 0.000 2.081 298 R HA -0.135 4.206 4.340 0.002 0.000 0.235 298 R C 1.071 177.549 176.300 0.295 0.000 1.131 298 R CA 1.899 58.242 56.100 0.404 0.000 0.960 298 R CB -0.627 29.886 30.300 0.354 0.000 0.856 298 R HN 0.370 nan 8.270 nan 0.000 0.436 299 D N 0.033 120.538 120.400 0.174 0.000 2.219 299 D HA -0.111 4.530 4.640 0.002 0.000 0.205 299 D C 1.805 178.156 176.300 0.086 0.000 0.970 299 D CA 0.993 55.057 54.000 0.106 0.000 0.851 299 D CB -0.069 40.772 40.800 0.068 0.000 0.943 299 D HN 0.288 nan 8.370 nan 0.000 0.488 300 M N -0.473 119.174 119.600 0.080 0.000 2.562 300 M HA 0.052 4.533 4.480 0.002 0.000 0.257 300 M C 1.608 177.943 176.300 0.057 0.000 1.099 300 M CA 0.489 55.815 55.300 0.042 0.000 1.099 300 M CB 0.377 32.986 32.600 0.016 0.000 1.427 300 M HN -0.015 nan 8.290 nan 0.000 0.489 301 L N -1.843 119.448 121.223 0.114 0.000 2.408 301 L HA 0.049 4.390 4.340 0.002 0.000 0.215 301 L C 2.358 179.433 176.870 0.342 0.000 1.081 301 L CA 0.093 55.032 54.840 0.165 0.000 0.840 301 L CB -0.259 41.823 42.059 0.039 0.000 1.002 301 L HN 0.135 nan 8.230 nan 0.000 0.468 302 S N 0.931 116.804 115.700 0.289 0.000 2.372 302 S HA -0.151 4.320 4.470 0.002 0.000 0.227 302 S C -0.518 174.151 174.600 0.115 0.000 1.044 302 S CA 1.872 60.135 58.200 0.105 0.000 1.050 302 S CB -1.024 62.168 63.200 -0.014 0.000 0.901 302 S HN 0.276 nan 8.310 nan 0.000 0.447 303 P HA -0.107 nan 4.420 nan 0.000 0.215 303 P C 1.366 178.716 177.300 0.083 0.000 1.153 303 P CA 1.183 64.314 63.100 0.052 0.000 0.853 303 P CB 0.055 31.760 31.700 0.007 0.000 0.788 304 K N -0.903 119.564 120.400 0.112 0.000 2.025 304 K HA -0.184 4.137 4.320 0.002 0.000 0.207 304 K C 2.178 178.858 176.600 0.133 0.000 1.049 304 K CA 1.431 57.775 56.287 0.095 0.000 0.933 304 K CB -1.489 31.063 32.500 0.087 0.000 0.714 304 K HN 0.057 nan 8.250 nan 0.000 0.438 305 Y N 0.330 120.695 120.300 0.108 0.000 2.165 305 Y HA -0.235 4.316 4.550 0.002 0.000 0.286 305 Y C 1.889 177.820 175.900 0.051 0.000 1.155 305 Y CA 1.997 60.170 58.100 0.123 0.000 1.164 305 Y CB -0.467 38.105 38.460 0.186 0.000 0.978 305 Y HN 0.153 nan 8.280 nan 0.000 0.513 306 A N 0.838 123.804 122.820 0.243 0.000 1.877 306 A HA -0.277 4.044 4.320 0.002 0.000 0.216 306 A C 2.152 179.753 177.584 0.029 0.000 1.186 306 A CA 2.025 54.153 52.037 0.152 0.000 0.620 306 A CB -1.051 18.043 19.000 0.156 0.000 0.822 306 A HN 0.743 nan 8.150 nan 0.000 0.443 307 E N 0.040 120.235 120.200 -0.008 0.000 2.204 307 E HA -0.146 4.205 4.350 0.002 0.000 0.195 307 E C 1.875 178.173 176.600 -0.503 0.000 0.990 307 E CA 1.111 57.329 56.400 -0.303 0.000 0.821 307 E CB -0.452 29.073 29.700 -0.291 0.000 0.750 307 E HN 0.592 nan 8.360 nan 0.000 0.477 308 L N 0.931 122.021 121.223 -0.222 0.000 1.994 308 L HA -0.163 4.178 4.340 0.002 0.000 0.208 308 L C 2.644 179.501 176.870 -0.021 0.000 1.071 308 L CA 1.032 55.819 54.840 -0.089 0.000 0.745 308 L CB -0.387 41.596 42.059 -0.128 0.000 0.892 308 L HN 0.114 nan 8.230 nan 0.000 0.431 309 V N -1.030 118.822 119.914 -0.103 0.000 2.343 309 V HA -0.340 3.781 4.120 0.002 0.000 0.247 309 V C 2.203 178.259 176.094 -0.063 0.000 1.051 309 V CA 1.885 64.171 62.300 -0.023 0.000 1.036 309 V CB -0.729 31.081 31.823 -0.023 0.000 0.654 309 V HN 0.394 nan 8.190 nan 0.000 0.451 310 Y N -0.172 119.948 120.300 -0.300 0.000 2.181 310 Y HA -0.243 4.308 4.550 0.002 0.000 0.288 310 Y C 2.414 178.197 175.900 -0.195 0.000 1.146 310 Y CA 1.678 59.547 58.100 -0.385 0.000 1.164 310 Y CB -0.288 37.626 38.460 -0.910 0.000 0.982 310 Y HN 0.277 nan 8.280 nan 0.000 0.515 311 Y N -0.331 119.834 120.300 -0.225 0.000 2.373 311 Y HA 0.142 4.693 4.550 0.002 0.000 0.293 311 Y C 2.262 177.916 175.900 -0.410 0.000 1.129 311 Y CA 0.641 58.453 58.100 -0.481 0.000 1.226 311 Y CB -0.693 37.303 38.460 -0.774 0.000 1.000 311 Y HN 0.280 nan 8.280 nan 0.000 0.549 312 G N -1.782 106.938 108.800 -0.132 0.000 2.175 312 G HA2 -0.228 3.733 3.960 0.002 0.000 0.182 312 G HA3 -0.228 3.733 3.960 0.002 0.000 0.182 312 G C -0.013 174.756 174.900 -0.218 0.000 1.003 312 G CA -0.480 44.493 45.100 -0.212 0.000 0.666 312 G HN 0.193 nan 8.290 nan 0.000 0.506 313 F N 1.261 121.229 119.950 0.030 0.000 2.669 313 F HA 0.371 4.899 4.527 0.002 0.000 0.353 313 F C 1.573 177.384 175.800 0.019 0.000 1.192 313 F CA -0.606 57.419 58.000 0.042 0.000 1.317 313 F CB -0.072 38.932 39.000 0.007 0.000 1.652 313 F HN 0.380 nan 8.300 nan 0.000 0.608 314 W N 0.132 121.407 121.300 -0.042 0.000 2.501 314 W HA -0.085 4.576 4.660 0.002 0.000 0.309 314 W C 0.188 176.594 176.519 -0.189 0.000 1.165 314 W CA 0.976 58.206 57.345 -0.191 0.000 1.381 314 W CB -0.316 28.962 29.460 -0.305 0.000 1.142 314 W HN 0.135 nan 8.180 nan 0.000 0.509 315 Y N 1.408 121.780 120.300 0.119 0.000 2.830 315 Y HA 0.425 4.976 4.550 0.002 0.000 0.371 315 Y C 0.422 176.351 175.900 0.048 0.000 1.246 315 Y CA -0.342 57.771 58.100 0.022 0.000 1.890 315 Y CB -0.677 37.864 38.460 0.135 0.000 1.995 315 Y HN -0.132 nan 8.280 nan 0.000 0.430 316 A N 1.591 124.472 122.820 0.102 0.000 2.435 316 A HA 0.505 4.826 4.320 0.002 0.000 0.304 316 A C -1.913 175.689 177.584 0.031 0.000 1.064 316 A CA -1.818 50.300 52.037 0.136 0.000 0.727 316 A CB 1.537 20.689 19.000 0.254 0.000 1.284 316 A HN 0.178 nan 8.150 nan 0.000 0.415 317 P HA -0.172 nan 4.420 nan 0.000 0.220 317 P C 0.482 177.767 177.300 -0.025 0.000 1.148 317 P CA 1.488 64.589 63.100 0.003 0.000 0.803 317 P CB 0.315 32.025 31.700 0.016 0.000 0.782 318 E N 0.163 120.345 120.200 -0.031 0.000 2.072 318 E HA -0.125 4.226 4.350 0.002 0.000 0.191 318 E C 2.401 178.971 176.600 -0.049 0.000 0.985 318 E CA 0.761 57.132 56.400 -0.049 0.000 0.801 318 E CB -0.829 28.824 29.700 -0.077 0.000 0.750 318 E HN 0.136 nan 8.360 nan 0.000 0.452 319 R N 1.304 121.752 120.500 -0.086 0.000 2.075 319 R HA -0.126 4.215 4.340 0.002 0.000 0.232 319 R C 1.683 177.913 176.300 -0.116 0.000 1.126 319 R CA 1.491 57.501 56.100 -0.149 0.000 0.963 319 R CB -0.057 30.052 30.300 -0.319 0.000 0.858 319 R HN 0.292 nan 8.270 nan 0.000 0.435 320 E N -0.070 120.039 120.200 -0.152 0.000 2.204 320 E HA -0.116 4.235 4.350 0.002 0.000 0.194 320 E C 1.864 178.443 176.600 -0.034 0.000 0.989 320 E CA 0.917 57.246 56.400 -0.118 0.000 0.824 320 E CB -0.009 29.626 29.700 -0.110 0.000 0.756 320 E HN 0.411 nan 8.360 nan 0.000 0.477 321 A N 1.421 124.225 122.820 -0.026 0.000 1.872 321 A HA -0.091 4.230 4.320 0.002 0.000 0.214 321 A C 2.198 179.773 177.584 -0.014 0.000 1.187 321 A CA 0.751 52.774 52.037 -0.022 0.000 0.614 321 A CB -0.552 18.426 19.000 -0.036 0.000 0.826 321 A HN 0.111 nan 8.150 nan 0.000 0.442 322 L N -0.892 120.338 121.223 0.011 0.000 2.083 322 L HA -0.239 4.102 4.340 0.002 0.000 0.209 322 L C 2.839 179.748 176.870 0.065 0.000 1.083 322 L CA 1.686 56.517 54.840 -0.016 0.000 0.752 322 L CB -0.477 41.700 42.059 0.197 0.000 0.899 322 L HN 0.463 nan 8.230 nan 0.000 0.433 323 Q N 0.282 120.221 119.800 0.232 0.000 2.135 323 Q HA -0.203 4.138 4.340 0.002 0.000 0.204 323 Q C 2.186 178.265 176.000 0.132 0.000 0.981 323 Q CA 2.004 57.967 55.803 0.265 0.000 0.856 323 Q CB -0.218 28.607 28.738 0.144 0.000 0.902 323 Q HN 0.467 nan 8.270 nan 0.000 0.425 324 A N -0.855 122.001 122.820 0.060 0.000 1.933 324 A HA -0.194 4.127 4.320 0.002 0.000 0.218 324 A C 1.956 179.558 177.584 0.030 0.000 1.175 324 A CA 1.498 53.558 52.037 0.037 0.000 0.628 324 A CB -0.954 18.054 19.000 0.013 0.000 0.814 324 A HN 0.633 nan 8.150 nan 0.000 0.444 325 Y N -0.680 119.522 120.300 -0.162 0.000 2.153 325 Y HA -0.147 4.405 4.550 0.002 0.000 0.289 325 Y C 1.978 177.787 175.900 -0.151 0.000 1.127 325 Y CA 1.771 59.727 58.100 -0.240 0.000 1.131 325 Y CB -0.497 37.689 38.460 -0.457 0.000 0.995 325 Y HN 0.287 nan 8.280 nan 0.000 0.505 326 F N 0.601 120.567 119.950 0.026 0.000 2.126 326 F HA -0.262 4.266 4.527 0.002 0.000 0.299 326 F C 2.156 177.868 175.800 -0.146 0.000 1.096 326 F CA 1.248 59.182 58.000 -0.109 0.000 1.255 326 F CB -0.343 38.578 39.000 -0.131 0.000 0.997 326 F HN 0.089 nan 8.300 nan 0.000 0.479 327 D N -1.050 119.408 120.400 0.097 0.000 2.117 327 D HA -0.217 4.425 4.640 0.002 0.000 0.197 327 D C 1.858 178.138 176.300 -0.033 0.000 0.987 327 D CA 1.563 55.581 54.000 0.029 0.000 0.829 327 D CB -0.705 40.123 40.800 0.046 0.000 0.961 327 D HN 0.371 nan 8.370 nan 0.000 0.460 328 H N 0.307 119.292 119.070 -0.142 0.000 2.319 328 H HA -0.086 4.471 4.556 0.002 0.000 0.299 328 H C 1.912 177.107 175.328 -0.223 0.000 1.092 328 H CA 1.777 57.717 56.048 -0.180 0.000 1.302 328 H CB -0.133 29.502 29.762 -0.211 0.000 1.373 328 H HN -0.071 nan 8.280 nan 0.000 0.497 329 V N 0.685 120.473 119.914 -0.211 0.000 2.358 329 V HA -0.220 3.901 4.120 0.002 0.000 0.246 329 V C 2.711 178.679 176.094 -0.209 0.000 1.047 329 V CA 1.614 63.770 62.300 -0.240 0.000 1.035 329 V CB -1.157 30.505 31.823 -0.269 0.000 0.658 329 V HN 0.709 nan 8.190 nan 0.000 0.452 330 A N -0.261 122.463 122.820 -0.160 0.000 2.070 330 A HA -0.223 4.098 4.320 0.002 0.000 0.220 330 A C 2.351 179.828 177.584 -0.179 0.000 1.159 330 A CA 1.638 53.584 52.037 -0.152 0.000 0.656 330 A CB -0.646 18.291 19.000 -0.105 0.000 0.800 330 A HN 0.484 nan 8.150 nan 0.000 0.453 331 R N -0.082 120.291 120.500 -0.212 0.000 2.159 331 R HA -0.090 4.252 4.340 0.002 0.000 0.237 331 R C 1.520 177.662 176.300 -0.263 0.000 1.131 331 R CA 1.570 57.527 56.100 -0.238 0.000 0.982 331 R CB -0.158 29.985 30.300 -0.260 0.000 0.868 331 R HN 0.476 nan 8.270 nan 0.000 0.453 332 S N -0.252 115.302 115.700 -0.243 0.000 2.562 332 S HA 0.057 4.529 4.470 0.002 0.000 0.221 332 S C 0.340 174.827 174.600 -0.189 0.000 0.975 332 S CA 0.059 58.132 58.200 -0.212 0.000 0.918 332 S CB 0.674 63.761 63.200 -0.189 0.000 0.772 332 S HN 0.028 nan 8.310 nan 0.000 0.531 333 V N 3.712 123.510 119.914 -0.194 0.000 2.242 333 V HA 0.161 4.282 4.120 0.002 0.000 0.242 333 V C 0.019 176.043 176.094 -0.118 0.000 1.240 333 V CA 0.245 62.436 62.300 -0.181 0.000 1.211 333 V CB -0.860 30.828 31.823 -0.226 0.000 1.338 333 V HN 0.196 nan 8.190 nan 0.000 0.499 334 T N 2.991 117.487 114.554 -0.098 0.000 2.840 334 T HA 0.791 5.142 4.350 0.002 0.000 0.287 334 T C 0.421 175.138 174.700 0.028 0.000 0.991 334 T CA 0.063 62.150 62.100 -0.022 0.000 0.964 334 T CB 1.743 70.559 68.868 -0.088 0.000 0.954 334 T HN 0.909 nan 8.240 nan 0.000 0.438 335 G N 1.362 110.225 108.800 0.105 0.000 2.344 335 G HA2 0.450 4.411 3.960 0.002 0.000 0.282 335 G HA3 0.450 4.411 3.960 0.002 0.000 0.282 335 G C -2.137 172.850 174.900 0.144 0.000 1.281 335 G CA -0.536 44.617 45.100 0.087 0.000 0.877 335 G HN 0.708 nan 8.290 nan 0.000 0.494 336 V N 0.197 120.173 119.914 0.103 0.000 2.709 336 V HA 0.819 4.940 4.120 0.002 0.000 0.308 336 V C 0.277 176.430 176.094 0.098 0.000 1.062 336 V CA -0.090 62.285 62.300 0.124 0.000 0.901 336 V CB 1.463 33.333 31.823 0.079 0.000 1.003 336 V HN 1.809 nan 8.190 nan 0.000 0.425 337 A N 4.261 127.165 122.820 0.140 0.000 2.337 337 A HA 0.885 5.206 4.320 0.002 0.000 0.329 337 A C -0.394 177.250 177.584 0.100 0.000 1.146 337 A CA -0.732 51.364 52.037 0.100 0.000 0.800 337 A CB 1.208 20.282 19.000 0.124 0.000 1.220 337 A HN 0.801 nan 8.150 nan 0.000 0.472 338 R N 2.203 122.753 120.500 0.083 0.000 2.393 338 R HA 0.616 4.957 4.340 0.002 0.000 0.315 338 R C -1.877 174.494 176.300 0.119 0.000 0.952 338 R CA -0.459 55.705 56.100 0.106 0.000 0.842 338 R CB 0.647 31.006 30.300 0.098 0.000 1.163 338 R HN 0.623 nan 8.270 nan 0.000 0.450 339 L N 2.902 124.198 121.223 0.121 0.000 2.341 339 L HA 0.543 4.884 4.340 0.002 0.000 0.267 339 L C -0.486 176.394 176.870 0.017 0.000 1.009 339 L CA -0.651 54.238 54.840 0.081 0.000 0.819 339 L CB 1.728 43.826 42.059 0.065 0.000 1.323 339 L HN 0.455 nan 8.230 nan 0.000 0.425 340 K N 2.218 122.584 120.400 -0.057 0.000 2.425 340 K HA 0.599 4.920 4.320 0.002 0.000 0.259 340 K C -1.510 175.023 176.600 -0.113 0.000 0.978 340 K CA -0.411 55.696 56.287 -0.301 0.000 0.883 340 K CB 0.775 33.033 32.500 -0.403 0.000 1.110 340 K HN 0.562 nan 8.250 nan 0.000 0.436 341 L N 5.082 126.164 121.223 -0.236 0.000 2.276 341 L HA 0.387 4.728 4.340 0.002 0.000 0.286 341 L C -0.915 175.888 176.870 -0.112 0.000 1.061 341 L CA -0.947 53.764 54.840 -0.214 0.000 0.807 341 L CB 0.520 42.288 42.059 -0.484 0.000 1.177 341 L HN 0.638 nan 8.230 nan 0.000 0.429 342 Y N 3.777 124.065 120.300 -0.021 0.000 2.287 342 Y HA 0.201 4.752 4.550 0.002 0.000 0.325 342 Y C -0.515 175.457 175.900 0.120 0.000 1.139 342 Y CA -1.464 56.681 58.100 0.075 0.000 1.167 342 Y CB 0.907 39.393 38.460 0.044 0.000 1.158 342 Y HN 0.559 nan 8.280 nan 0.000 0.434 343 K N 4.967 125.170 120.400 -0.329 0.000 4.838 343 K HA -0.212 4.109 4.320 0.002 0.000 0.300 343 K C 1.027 177.525 176.600 -0.170 0.000 0.861 343 K CA 1.238 57.321 56.287 -0.341 0.000 0.929 343 K CB -1.360 30.759 32.500 -0.635 0.000 1.772 343 K HN 1.413 nan 8.250 nan 0.000 0.422 344 G N -0.053 108.691 108.800 -0.093 0.000 2.284 344 G HA2 -0.356 3.605 3.960 0.002 0.000 0.261 344 G HA3 -0.356 3.605 3.960 0.002 0.000 0.261 344 G C 0.078 174.924 174.900 -0.089 0.000 0.997 344 G CA 0.459 45.502 45.100 -0.096 0.000 0.621 344 G HN 0.526 nan 8.290 nan 0.000 0.534 345 N N -0.291 118.363 118.700 -0.076 0.000 2.417 345 N HA 0.628 5.369 4.740 0.002 0.000 0.300 345 N C -0.609 174.769 175.510 -0.219 0.000 1.102 345 N CA -0.239 52.692 53.050 -0.199 0.000 0.886 345 N CB 1.929 40.265 38.487 -0.250 0.000 1.203 345 N HN 0.110 nan 8.380 nan 0.000 0.496 346 V N 3.619 123.295 119.914 -0.397 0.000 2.407 346 V HA 0.379 4.500 4.120 0.002 0.000 0.291 346 V C -1.258 174.563 176.094 -0.454 0.000 1.018 346 V CA -0.586 61.548 62.300 -0.277 0.000 0.842 346 V CB 0.507 32.235 31.823 -0.157 0.000 0.996 346 V HN 0.490 nan 8.190 nan 0.000 0.426 347 Y N 3.183 123.405 120.300 -0.130 0.000 2.328 347 Y HA 0.525 5.076 4.550 0.002 0.000 0.336 347 Y C 0.206 176.055 175.900 -0.084 0.000 0.960 347 Y CA -0.988 57.041 58.100 -0.117 0.000 1.134 347 Y CB 1.785 40.191 38.460 -0.090 0.000 1.166 347 Y HN 0.360 nan 8.280 nan 0.000 0.464 348 V N 4.820 124.768 119.914 0.058 0.000 2.521 348 V HA 0.053 4.174 4.120 0.002 0.000 0.286 348 V C 0.763 176.902 176.094 0.074 0.000 1.034 348 V CA 0.103 62.436 62.300 0.055 0.000 1.045 348 V CB 0.770 32.611 31.823 0.029 0.000 0.974 348 V HN 0.830 nan 8.190 nan 0.000 0.480 349 V N 1.586 121.548 119.914 0.081 0.000 3.502 349 V HA 0.758 4.879 4.120 0.002 0.000 0.288 349 V C 0.600 176.723 176.094 0.049 0.000 1.461 349 V CA 0.588 62.934 62.300 0.078 0.000 1.029 349 V CB 0.203 32.110 31.823 0.140 0.000 0.843 349 V HN 0.975 nan 8.190 nan 0.000 0.438 350 G N 1.038 109.861 108.800 0.038 0.000 2.579 350 G HA2 0.660 4.621 3.960 0.002 0.000 0.292 350 G HA3 0.660 4.621 3.960 0.002 0.000 0.292 350 G C -1.681 173.219 174.900 -0.000 0.000 1.484 350 G CA -0.636 44.468 45.100 0.007 0.000 0.813 350 G HN 0.565 nan 8.290 nan 0.000 0.515 351 R N 0.134 120.616 120.500 -0.030 0.000 2.629 351 R HA 0.717 5.058 4.340 0.002 0.000 0.266 351 R C -1.333 174.943 176.300 -0.040 0.000 1.051 351 R CA -0.998 55.084 56.100 -0.031 0.000 0.895 351 R CB 1.380 31.645 30.300 -0.057 0.000 1.246 351 R HN 0.972 nan 8.270 nan 0.000 0.459 352 K N 0.681 121.072 120.400 -0.015 0.000 2.536 352 K HA 0.890 5.211 4.320 0.002 0.000 0.269 352 K C -1.617 174.986 176.600 0.004 0.000 0.965 352 K CA -0.953 55.330 56.287 -0.007 0.000 0.860 352 K CB 2.702 35.206 32.500 0.007 0.000 1.423 352 K HN 0.783 nan 8.250 nan 0.000 0.438 353 A N 1.741 124.566 122.820 0.008 0.000 2.547 353 A HA 0.504 4.825 4.320 0.002 0.000 0.297 353 A C -2.518 175.076 177.584 0.017 0.000 1.056 353 A CA -1.281 50.763 52.037 0.011 0.000 0.688 353 A CB 1.549 20.543 19.000 -0.011 0.000 1.282 353 A HN 0.576 nan 8.150 nan 0.000 0.400 354 P HA -0.126 nan 4.420 nan 0.000 0.216 354 P C 0.410 177.718 177.300 0.013 0.000 1.150 354 P CA 1.474 64.588 63.100 0.024 0.000 0.843 354 P CB 0.250 31.972 31.700 0.036 0.000 0.787 355 K N -0.573 119.827 120.400 0.001 0.000 3.010 355 K HA 0.218 4.539 4.320 0.002 0.000 0.211 355 K C 0.098 176.694 176.600 -0.006 0.000 1.146 355 K CA -0.188 56.094 56.287 -0.008 0.000 1.070 355 K CB 0.467 32.952 32.500 -0.025 0.000 0.908 355 K HN -0.016 nan 8.250 nan 0.000 0.463 356 S N 0.757 116.464 115.700 0.011 0.000 2.558 356 S HA 0.059 4.530 4.470 0.002 0.000 0.288 356 S C 1.034 175.658 174.600 0.040 0.000 1.318 356 S CA -0.224 57.993 58.200 0.030 0.000 1.056 356 S CB 0.392 63.631 63.200 0.064 0.000 0.853 356 S HN 0.405 nan 8.310 nan 0.000 0.505 357 L N 3.913 125.164 121.223 0.046 0.000 2.628 357 L HA 0.244 4.585 4.340 0.002 0.000 0.229 357 L C -0.053 176.862 176.870 0.075 0.000 1.137 357 L CA -0.106 54.755 54.840 0.034 0.000 0.909 357 L CB -0.200 41.864 42.059 0.007 0.000 1.137 357 L HN 0.705 nan 8.230 nan 0.000 0.470 358 Y N 2.119 122.404 120.300 -0.026 0.000 2.477 358 Y HA 0.328 4.879 4.550 0.002 0.000 0.349 358 Y C 0.619 176.511 175.900 -0.013 0.000 0.977 358 Y CA -0.551 57.537 58.100 -0.019 0.000 1.214 358 Y CB 0.179 38.628 38.460 -0.018 0.000 1.124 358 Y HN 0.017 nan 8.280 nan 0.000 0.521 371 Y N 0.836 121.105 120.300 -0.051 0.000 2.717 371 Y HA 0.573 5.124 4.550 0.002 0.000 0.345 371 Y C -1.631 174.244 175.900 -0.041 0.000 1.187 371 Y CA -0.873 57.197 58.100 -0.049 0.000 1.128 371 Y CB 0.287 38.706 38.460 -0.069 0.000 1.360 371 Y HN 0.359 nan 8.280 nan 0.000 0.467 372 D N -0.034 120.344 120.400 -0.036 0.000 2.712 372 D HA 0.305 4.946 4.640 0.002 0.000 0.252 372 D C 0.585 176.897 176.300 0.020 0.000 1.123 372 D CA -0.623 53.310 54.000 -0.111 0.000 1.109 372 D CB 0.590 41.354 40.800 -0.059 0.000 1.313 372 D HN 0.459 nan 8.370 nan 0.000 0.629 373 Q N -0.370 119.428 119.800 -0.003 0.000 2.050 373 Q HA -0.151 4.190 4.340 0.002 0.000 0.202 373 Q C 1.750 177.790 176.000 0.067 0.000 0.980 373 Q CA 1.482 57.308 55.803 0.039 0.000 0.840 373 Q CB -0.591 28.154 28.738 0.012 0.000 0.898 373 Q HN 0.452 nan 8.270 nan 0.000 0.424 374 K N 1.632 122.063 120.400 0.051 0.000 2.044 374 K HA -0.177 4.144 4.320 0.002 0.000 0.210 374 K C 1.419 178.068 176.600 0.081 0.000 1.049 374 K CA 1.868 58.188 56.287 0.056 0.000 0.927 374 K CB -0.482 32.042 32.500 0.040 0.000 0.713 374 K HN 0.066 nan 8.250 nan 0.000 0.443 375 D N 0.211 120.672 120.400 0.101 0.000 2.133 375 D HA -0.224 4.417 4.640 0.002 0.000 0.192 375 D C 1.789 178.166 176.300 0.128 0.000 1.001 375 D CA 1.990 56.059 54.000 0.115 0.000 0.844 375 D CB -0.648 40.241 40.800 0.148 0.000 0.944 375 D HN 0.390 nan 8.370 nan 0.000 0.447 376 A N 0.690 123.596 122.820 0.144 0.000 1.940 376 A HA -0.261 4.060 4.320 0.002 0.000 0.219 376 A C 2.133 179.822 177.584 0.175 0.000 1.176 376 A CA 2.063 54.190 52.037 0.150 0.000 0.631 376 A CB -0.687 18.401 19.000 0.146 0.000 0.814 376 A HN 0.365 nan 8.150 nan 0.000 0.446 377 E N -0.568 119.706 120.200 0.122 0.000 2.110 377 E HA -0.113 4.238 4.350 0.002 0.000 0.193 377 E C 2.018 178.672 176.600 0.090 0.000 0.988 377 E CA 1.109 57.564 56.400 0.092 0.000 0.804 377 E CB -0.434 29.304 29.700 0.063 0.000 0.745 377 E HN 0.505 nan 8.360 nan 0.000 0.458 378 G N 0.267 109.128 108.800 0.103 0.000 2.408 378 G HA2 -0.266 3.695 3.960 0.002 0.000 0.217 378 G HA3 -0.266 3.695 3.960 0.002 0.000 0.217 378 G C 1.314 176.282 174.900 0.114 0.000 1.150 378 G CA 0.529 45.682 45.100 0.088 0.000 0.776 378 G HN 0.357 nan 8.290 nan 0.000 0.542 379 F N 1.627 121.575 119.950 -0.004 0.000 2.069 379 F HA -0.053 4.475 4.527 0.002 0.000 0.298 379 F C 2.484 178.277 175.800 -0.011 0.000 1.113 379 F CA 1.233 59.223 58.000 -0.016 0.000 1.214 379 F CB -0.288 38.693 39.000 -0.033 0.000 0.978 379 F HN 0.095 nan 8.300 nan 0.000 0.474 380 I N 0.178 120.771 120.570 0.039 0.000 2.163 380 I HA -0.335 3.836 4.170 0.002 0.000 0.243 380 I C 2.434 178.492 176.117 -0.097 0.000 1.085 380 I CA 1.256 62.516 61.300 -0.066 0.000 1.347 380 I CB -0.547 37.475 38.000 0.037 0.000 1.044 380 I HN 0.075 nan 8.210 nan 0.000 0.408 381 K N 0.638 121.012 120.400 -0.043 0.000 2.032 381 K HA -0.134 4.187 4.320 0.002 0.000 0.209 381 K C 2.044 178.600 176.600 -0.072 0.000 1.048 381 K CA 1.387 57.648 56.287 -0.042 0.000 0.927 381 K CB -0.421 32.072 32.500 -0.012 0.000 0.712 381 K HN 0.277 nan 8.250 nan 0.000 0.441 382 I N 1.831 122.347 120.570 -0.090 0.000 2.226 382 I HA -0.225 3.946 4.170 0.002 0.000 0.245 382 I C 2.259 178.283 176.117 -0.155 0.000 1.100 382 I CA 1.317 62.556 61.300 -0.102 0.000 1.374 382 I CB -1.109 36.839 38.000 -0.086 0.000 1.057 382 I HN 0.217 nan 8.210 nan 0.000 0.413 383 Q N 0.434 120.077 119.800 -0.261 0.000 2.224 383 Q HA -0.023 4.318 4.340 0.002 0.000 0.203 383 Q C 2.292 178.193 176.000 -0.165 0.000 0.970 383 Q CA 1.532 57.166 55.803 -0.281 0.000 0.865 383 Q CB -0.163 28.292 28.738 -0.472 0.000 0.922 383 Q HN 0.550 nan 8.270 nan 0.000 0.445 384 A N 0.418 123.160 122.820 -0.129 0.000 2.072 384 A HA -0.042 4.279 4.320 0.002 0.000 0.216 384 A C 2.046 179.594 177.584 -0.061 0.000 1.156 384 A CA 0.215 52.203 52.037 -0.081 0.000 0.701 384 A CB -0.331 18.632 19.000 -0.062 0.000 0.816 384 A HN 0.273 nan 8.150 nan 0.000 0.458 385 L N 1.446 122.632 121.223 -0.062 0.000 2.011 385 L HA -0.308 4.033 4.340 0.002 0.000 0.225 385 L C 2.739 179.586 176.870 -0.038 0.000 1.084 385 L CA 2.895 57.708 54.840 -0.045 0.000 0.791 385 L CB -0.591 41.441 42.059 -0.044 0.000 0.898 385 L HN 0.627 nan 8.230 nan 0.000 0.440 386 R N -0.653 119.822 120.500 -0.042 0.000 2.120 386 R HA -0.151 4.190 4.340 0.002 0.000 0.234 386 R C 2.108 178.390 176.300 -0.030 0.000 1.123 386 R CA 1.897 57.977 56.100 -0.034 0.000 0.975 386 R CB -0.921 29.358 30.300 -0.035 0.000 0.866 386 R HN 0.487 nan 8.270 nan 0.000 0.446 387 L N 0.376 121.578 121.223 -0.034 0.000 2.109 387 L HA 0.011 4.352 4.340 0.002 0.000 0.207 387 L C 2.720 179.576 176.870 -0.023 0.000 1.086 387 L CA 1.224 56.047 54.840 -0.028 0.000 0.760 387 L CB -0.391 41.649 42.059 -0.031 0.000 0.910 387 L HN 0.163 nan 8.230 nan 0.000 0.437 388 R N -0.253 120.233 120.500 -0.024 0.000 2.075 388 R HA -0.079 4.262 4.340 0.002 0.000 0.232 388 R C 2.290 178.581 176.300 -0.016 0.000 1.126 388 R CA 1.004 57.093 56.100 -0.019 0.000 0.963 388 R CB -0.474 29.814 30.300 -0.019 0.000 0.858 388 R HN 0.136 nan 8.270 nan 0.000 0.435 389 V N 1.276 121.179 119.914 -0.018 0.000 2.407 389 V HA -0.259 3.862 4.120 0.002 0.000 0.248 389 V C 2.490 178.576 176.094 -0.013 0.000 1.055 389 V CA 1.764 64.055 62.300 -0.015 0.000 1.049 389 V CB -0.622 31.192 31.823 -0.016 0.000 0.662 389 V HN 0.322 nan 8.190 nan 0.000 0.455 390 R N 0.394 120.885 120.500 -0.015 0.000 2.082 390 R HA -0.197 4.144 4.340 0.002 0.000 0.234 390 R C 2.365 178.659 176.300 -0.011 0.000 1.136 390 R CA 1.911 58.003 56.100 -0.013 0.000 0.935 390 R CB -0.533 29.758 30.300 -0.015 0.000 0.842 390 R HN 0.465 nan 8.270 nan 0.000 0.430 391 A N 1.165 123.978 122.820 -0.011 0.000 1.883 391 A HA -0.152 4.169 4.320 0.002 0.000 0.217 391 A C 2.293 179.872 177.584 -0.008 0.000 1.186 391 A CA 1.398 53.429 52.037 -0.009 0.000 0.624 391 A CB -0.621 18.373 19.000 -0.010 0.000 0.822 391 A HN 0.366 nan 8.150 nan 0.000 0.444 392 L N -0.675 120.543 121.223 -0.009 0.000 2.017 392 L HA -0.178 4.163 4.340 0.002 0.000 0.208 392 L C 2.535 179.401 176.870 -0.007 0.000 1.073 392 L CA 1.230 56.066 54.840 -0.008 0.000 0.745 392 L CB -0.589 41.465 42.059 -0.008 0.000 0.894 392 L HN 0.247 nan 8.230 nan 0.000 0.432 393 V N -0.591 119.319 119.914 -0.008 0.000 2.407 393 V HA -0.252 3.869 4.120 0.002 0.000 0.248 393 V C 2.348 178.439 176.094 -0.006 0.000 1.055 393 V CA 1.586 63.882 62.300 -0.007 0.000 1.049 393 V CB -0.408 31.411 31.823 -0.008 0.000 0.662 393 V HN 0.365 nan 8.190 nan 0.000 0.455 394 E N 0.128 120.324 120.200 -0.006 0.000 2.409 394 E HA -0.068 4.283 4.350 0.002 0.000 0.198 394 E C 1.066 177.663 176.600 -0.005 0.000 1.024 394 E CA -0.055 56.342 56.400 -0.006 0.000 0.861 394 E CB -0.370 29.326 29.700 -0.006 0.000 0.788 394 E HN 0.768 nan 8.360 nan 0.000 0.521 395 R N 0.000 120.497 120.500 -0.005 0.000 2.786 395 R HA 0.000 4.341 4.340 0.002 0.000 0.208 395 R CA 0.000 56.097 56.100 -0.004 0.000 0.921 395 R CB 0.000 30.297 30.300 -0.004 0.000 0.687 395 R HN 0.000 nan 8.270 nan 0.000 0.535