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 2gn1_1_A DATA FIRST_RESID -1 DATA SEQUENCE MASHITYDLP VAIEDILEAK KRLAGKIYKT GMPRSNYFSE RCKGEIFLKF DATA SEQUENCE ENMQRTGSFX IRGAFNKLSS LTEAEKRKGV VACSAGNHAQ GVSLSCAMLG DATA SEQUENCE IDGKVVMPKG APKSKVAATC DYSAEVVLHG DNFNDTIAKV SEIVETEGRI DATA SEQUENCE FIPPYDDPKV IAGQGTIGLE IMEDLYDVDN VIVPIGGGGL IAGIAIAIKS DATA SEQUENCE INPTIKVIGV QAENVHGMAA SYYTGEITTH RTTGTLADGC DVSRPGNLTY DATA SEQUENCE EIVRELVDDI VLVSEDEIRN SMIALIQRNK VITEGAGALA CAALLSGKLD DATA SEQUENCE SHIQNRKTVS IISGGNIDLS RVSQITG 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 0.000 176.348 176.300 0.079 0.000 1.140 -1 M CA 0.000 55.340 55.300 0.066 0.000 0.988 -1 M CB 0.000 32.625 32.600 0.042 0.000 1.302 0 A N -0.074 122.773 122.820 0.045 0.000 1.858 0 A HA -0.013 3.194 4.320 -1.855 0.000 0.216 0 A C 1.973 179.574 177.584 0.028 0.000 1.190 0 A CA 2.414 54.468 52.037 0.029 0.000 0.617 0 A CB -0.998 18.011 19.000 0.016 0.000 0.827 0 A HN 0.531 nan 8.150 nan 0.000 0.443 1 S N -1.319 114.404 115.700 0.039 0.000 2.383 1 S HA -0.149 3.208 4.470 -1.855 0.000 0.227 1 S C 1.899 176.527 174.600 0.046 0.000 1.026 1 S CA 1.491 59.712 58.200 0.033 0.000 0.981 1 S CB -0.491 62.730 63.200 0.034 0.000 0.818 1 S HN 0.869 nan 8.310 nan 0.000 0.472 2 H N 1.354 120.418 119.070 -0.011 0.000 2.387 2 H HA 0.074 3.517 4.556 -1.856 0.000 0.299 2 H C 1.762 177.081 175.328 -0.015 0.000 1.090 2 H CA 1.594 57.634 56.048 -0.013 0.000 1.332 2 H CB -0.320 29.433 29.762 -0.015 0.000 1.386 2 H HN 0.354 nan 8.280 nan 0.000 0.516 3 I N -0.262 120.219 120.570 -0.149 0.000 2.202 3 I HA -0.246 2.811 4.170 -1.855 0.000 0.242 3 I C 2.304 178.335 176.117 -0.143 0.000 1.091 3 I CA 1.453 62.641 61.300 -0.186 0.000 1.368 3 I CB -0.468 37.499 38.000 -0.056 0.000 1.058 3 I HN 0.326 nan 8.210 nan 0.000 0.410 4 T N -0.096 114.412 114.554 -0.077 0.000 2.570 4 T HA -0.280 2.957 4.350 -1.855 0.000 0.266 4 T C 1.989 176.647 174.700 -0.070 0.000 1.071 4 T CA 2.175 64.242 62.100 -0.055 0.000 1.172 4 T CB -0.802 68.049 68.868 -0.028 0.000 0.864 4 T HN 0.269 nan 8.240 nan 0.000 0.421 5 Y N 0.970 121.226 120.300 -0.073 0.000 2.352 5 Y HA -0.073 3.364 4.550 -1.855 0.000 0.292 5 Y C 2.341 178.185 175.900 -0.092 0.000 1.136 5 Y CA 0.496 58.558 58.100 -0.063 0.000 1.227 5 Y CB -0.505 37.934 38.460 -0.034 0.000 0.991 5 Y HN 0.455 nan 8.280 nan 0.000 0.545 6 D N -2.049 118.247 120.400 -0.173 0.000 2.479 6 D HA 0.220 3.747 4.640 -1.855 0.000 0.221 6 D C 0.125 176.325 176.300 -0.167 0.000 1.104 6 D CA 0.216 54.103 54.000 -0.188 0.000 0.849 6 D CB 0.446 41.062 40.800 -0.306 0.000 1.072 6 D HN 0.300 nan 8.370 nan 0.000 0.502 7 L N 1.913 123.036 121.223 -0.167 0.000 2.334 7 L HA 0.315 3.542 4.340 -1.855 0.000 0.272 7 L C -1.445 175.384 176.870 -0.068 0.000 1.020 7 L CA -1.772 53.001 54.840 -0.112 0.000 0.812 7 L CB 2.188 44.177 42.059 -0.117 0.000 1.264 7 L HN -0.271 nan 8.230 nan 0.000 0.439 8 P HA -0.003 nan 4.420 nan 0.000 0.229 8 P C -0.026 177.265 177.300 -0.015 0.000 1.160 8 P CA 0.673 63.761 63.100 -0.021 0.000 0.777 8 P CB 0.486 32.183 31.700 -0.005 0.000 0.814 9 V N -0.421 119.482 119.914 -0.019 0.000 2.823 9 V HA 0.765 3.772 4.120 -1.855 0.000 0.312 9 V C -0.023 176.057 176.094 -0.023 0.000 1.072 9 V CA -0.858 61.434 62.300 -0.012 0.000 0.937 9 V CB 1.800 33.623 31.823 0.001 0.000 1.013 9 V HN 0.156 nan 8.190 nan 0.000 0.430 10 A N 1.987 124.796 122.820 -0.018 0.000 2.524 10 A HA 0.780 3.987 4.320 -1.855 0.000 0.286 10 A C 0.410 177.987 177.584 -0.012 0.000 1.203 10 A CA -0.471 51.553 52.037 -0.021 0.000 0.736 10 A CB 0.955 19.940 19.000 -0.025 0.000 1.322 10 A HN 0.765 nan 8.150 nan 0.000 0.424 11 I N -0.038 120.525 120.570 -0.011 0.000 2.335 11 I HA -0.177 2.879 4.170 -1.855 0.000 0.251 11 I C 1.774 177.888 176.117 -0.005 0.000 1.129 11 I CA 2.086 63.382 61.300 -0.007 0.000 1.402 11 I CB -0.468 37.529 38.000 -0.005 0.000 1.069 11 I HN 0.784 nan 8.210 nan 0.000 0.424 12 E N 0.526 120.722 120.200 -0.006 0.000 2.077 12 E HA -0.196 3.041 4.350 -1.855 0.000 0.193 12 E C 1.916 178.515 176.600 -0.003 0.000 0.989 12 E CA 1.539 57.936 56.400 -0.005 0.000 0.800 12 E CB -0.314 29.382 29.700 -0.006 0.000 0.746 12 E HN 0.539 nan 8.360 nan 0.000 0.452 13 D N 0.275 120.674 120.400 -0.003 0.000 2.144 13 D HA -0.141 3.386 4.640 -1.855 0.000 0.199 13 D C 1.790 178.093 176.300 0.005 0.000 0.984 13 D CA 0.844 54.845 54.000 0.001 0.000 0.834 13 D CB -0.024 40.777 40.800 0.002 0.000 0.955 13 D HN 0.169 nan 8.370 nan 0.000 0.465 14 I N 1.063 121.635 120.570 0.003 0.000 2.315 14 I HA -0.161 2.896 4.170 -1.855 0.000 0.248 14 I C 2.622 178.742 176.117 0.004 0.000 1.117 14 I CA 0.632 61.935 61.300 0.005 0.000 1.404 14 I CB -1.215 36.785 38.000 0.000 0.000 1.071 14 I HN 0.034 nan 8.210 nan 0.000 0.419 15 L N 0.344 121.568 121.223 0.001 0.000 2.056 15 L HA -0.176 3.051 4.340 -1.855 0.000 0.207 15 L C 2.521 179.392 176.870 0.002 0.000 1.078 15 L CA 1.282 56.122 54.840 -0.000 0.000 0.749 15 L CB -0.583 41.475 42.059 -0.002 0.000 0.901 15 L HN 0.253 nan 8.230 nan 0.000 0.433 16 E N 0.212 120.414 120.200 0.003 0.000 2.077 16 E HA -0.229 3.008 4.350 -1.855 0.000 0.193 16 E C 2.296 178.902 176.600 0.011 0.000 0.989 16 E CA 1.232 57.635 56.400 0.004 0.000 0.800 16 E CB -0.126 29.574 29.700 0.001 0.000 0.746 16 E HN 0.501 nan 8.360 nan 0.000 0.452 17 A N 1.537 124.366 122.820 0.016 0.000 1.873 17 A HA -0.212 2.995 4.320 -1.855 0.000 0.215 17 A C 2.044 179.648 177.584 0.032 0.000 1.186 17 A CA 1.452 53.508 52.037 0.032 0.000 0.616 17 A CB -0.367 18.655 19.000 0.037 0.000 0.823 17 A HN 0.051 nan 8.150 nan 0.000 0.442 18 K N -0.103 120.306 120.400 0.015 0.000 2.074 18 K HA -0.196 3.010 4.320 -1.855 0.000 0.209 18 K C 2.273 178.872 176.600 -0.002 0.000 1.048 18 K CA 1.846 58.133 56.287 0.001 0.000 0.926 18 K CB -0.117 32.380 32.500 -0.006 0.000 0.713 18 K HN 0.297 nan 8.250 nan 0.000 0.444 19 K N 0.304 120.707 120.400 0.005 0.000 2.057 19 K HA -0.044 3.163 4.320 -1.855 0.000 0.206 19 K C 2.171 178.783 176.600 0.020 0.000 1.050 19 K CA 1.528 57.818 56.287 0.005 0.000 0.935 19 K CB -0.306 32.196 32.500 0.003 0.000 0.715 19 K HN 0.387 nan 8.250 nan 0.000 0.439 20 R N -0.175 120.349 120.500 0.039 0.000 2.115 20 R HA 0.036 3.263 4.340 -1.855 0.000 0.230 20 R C 2.063 178.467 176.300 0.173 0.000 1.111 20 R CA 1.147 57.295 56.100 0.080 0.000 0.976 20 R CB -0.273 30.062 30.300 0.058 0.000 0.870 20 R HN 0.145 nan 8.270 nan 0.000 0.445 21 L N 0.454 121.744 121.223 0.112 0.000 2.558 21 L HA 0.153 3.379 4.340 -1.855 0.000 0.225 21 L C 0.664 177.471 176.870 -0.105 0.000 1.128 21 L CA 0.187 55.048 54.840 0.036 0.000 0.868 21 L CB -0.221 41.832 42.059 -0.011 0.000 1.006 21 L HN 0.003 nan 8.230 nan 0.000 0.454 22 A N 0.149 122.928 122.820 -0.070 0.000 2.540 22 A HA 0.381 3.587 4.320 -1.855 0.000 0.264 22 A C 1.570 179.049 177.584 -0.175 0.000 1.080 22 A CA 0.686 52.650 52.037 -0.122 0.000 0.776 22 A CB -0.975 17.991 19.000 -0.057 0.000 1.011 22 A HN 0.661 nan 8.150 nan 0.000 0.514 23 G N 2.206 110.794 108.800 -0.354 0.000 2.148 23 G HA2 -0.240 2.606 3.960 -1.855 0.000 0.254 23 G HA3 -0.240 2.606 3.960 -1.855 0.000 0.254 23 G C 0.842 175.525 174.900 -0.362 0.000 0.981 23 G CA 0.770 45.648 45.100 -0.369 0.000 0.670 23 G HN 0.695 nan 8.290 nan 0.000 0.528 24 K N -1.021 119.111 120.400 -0.447 0.000 2.353 24 K HA 0.375 3.582 4.320 -1.855 0.000 0.206 24 K C 0.875 177.222 176.600 -0.422 0.000 1.191 24 K CA 0.447 56.524 56.287 -0.351 0.000 0.897 24 K CB 0.602 32.866 32.500 -0.393 0.000 1.283 24 K HN 0.349 nan 8.250 nan 0.000 0.477 25 I N 1.919 122.191 120.570 -0.498 0.000 2.377 25 I HA 0.288 3.345 4.170 -1.855 0.000 0.293 25 I C -0.419 175.471 176.117 -0.378 0.000 0.987 25 I CA -1.039 60.065 61.300 -0.327 0.000 1.185 25 I CB 0.643 38.483 38.000 -0.267 0.000 1.341 25 I HN 0.009 nan 8.210 nan 0.000 0.455 26 Y N 3.222 123.485 120.300 -0.061 0.000 2.528 26 Y HA 0.340 3.775 4.550 -1.857 0.000 0.335 26 Y C 0.727 176.623 175.900 -0.007 0.000 1.093 26 Y CA -0.874 57.209 58.100 -0.028 0.000 1.134 26 Y CB 1.235 39.682 38.460 -0.021 0.000 1.253 26 Y HN 0.404 nan 8.280 nan 0.000 0.478 27 K N 1.965 122.463 120.400 0.165 0.000 2.436 27 K HA 0.076 3.283 4.320 -1.855 0.000 0.282 27 K C -0.163 176.506 176.600 0.114 0.000 1.044 27 K CA -0.149 56.199 56.287 0.102 0.000 1.028 27 K CB 0.161 32.706 32.500 0.076 0.000 0.919 27 K HN 0.823 nan 8.250 nan 0.000 0.474 28 T N 1.506 116.121 114.554 0.103 0.000 2.868 28 T HA 0.300 3.537 4.350 -1.855 0.000 0.292 28 T C 0.817 175.585 174.700 0.113 0.000 1.028 28 T CA -0.681 61.496 62.100 0.127 0.000 1.059 28 T CB 1.262 70.220 68.868 0.150 0.000 0.991 28 T HN 0.592 nan 8.240 nan 0.000 0.531 29 G N 0.239 109.146 108.800 0.178 0.000 2.594 29 G HA2 0.448 3.295 3.960 -1.855 0.000 0.243 29 G HA3 0.448 3.295 3.960 -1.855 0.000 0.243 29 G C -0.305 174.575 174.900 -0.034 0.000 1.229 29 G CA -0.776 44.412 45.100 0.145 0.000 0.843 29 G HN 0.868 nan 8.290 nan 0.000 0.578 30 M N 2.504 122.053 119.600 -0.084 0.000 3.269 30 M HA 0.233 3.600 4.480 -1.855 0.000 0.340 30 M C -2.537 173.734 176.300 -0.048 0.000 1.662 30 M CA -1.389 53.805 55.300 -0.178 0.000 0.547 30 M CB 1.778 34.300 32.600 -0.130 0.000 1.449 30 M HN 0.364 nan 8.290 nan 0.000 0.459 31 P HA 0.186 nan 4.420 nan 0.000 0.276 31 P C -0.993 176.410 177.300 0.173 0.000 1.244 31 P CA -0.367 62.805 63.100 0.119 0.000 0.801 31 P CB 0.785 32.566 31.700 0.136 0.000 1.006 32 R N 1.114 121.734 120.500 0.199 0.000 2.537 32 R HA 0.197 3.424 4.340 -1.855 0.000 0.280 32 R C 0.053 176.310 176.300 -0.072 0.000 1.058 32 R CA 0.003 55.992 56.100 -0.186 0.000 1.057 32 R CB 0.137 30.294 30.300 -0.240 0.000 0.973 32 R HN 0.496 nan 8.270 nan 0.000 0.438 33 S N 2.929 118.570 115.700 -0.099 0.000 2.442 33 S HA 0.166 3.523 4.470 -1.855 0.000 0.297 33 S C 0.622 175.270 174.600 0.081 0.000 1.131 33 S CA -0.935 57.313 58.200 0.079 0.000 1.092 33 S CB 1.109 64.428 63.200 0.199 0.000 0.998 33 S HN 0.724 nan 8.310 nan 0.000 0.478 34 N N 3.229 121.996 118.700 0.111 0.000 2.080 34 N HA -0.123 3.504 4.740 -1.855 0.000 0.189 34 N C 1.297 176.858 175.510 0.085 0.000 1.036 34 N CA 1.519 54.616 53.050 0.077 0.000 0.846 34 N CB -0.753 37.785 38.487 0.085 0.000 1.015 34 N HN 0.822 nan 8.380 nan 0.000 0.423 35 Y N 0.891 121.200 120.300 0.015 0.000 2.097 35 Y HA -0.178 3.258 4.550 -1.858 0.000 0.282 35 Y C 2.071 177.869 175.900 -0.170 0.000 1.152 35 Y CA 1.582 59.619 58.100 -0.106 0.000 1.136 35 Y CB -0.684 37.663 38.460 -0.188 0.000 0.975 35 Y HN -0.072 nan 8.280 nan 0.000 0.498 36 F N -0.746 119.174 119.950 -0.050 0.000 2.186 36 F HA -0.163 3.256 4.527 -1.845 0.000 0.299 36 F C 2.619 178.315 175.800 -0.175 0.000 1.090 36 F CA 1.544 59.462 58.000 -0.136 0.000 1.307 36 F CB -0.791 38.197 39.000 -0.020 0.000 1.019 36 F HN -0.084 nan 8.300 nan 0.000 0.489 37 S N -0.339 115.361 115.700 0.001 0.000 2.368 37 S HA -0.176 3.181 4.470 -1.855 0.000 0.225 37 S C 2.171 176.707 174.600 -0.107 0.000 1.030 37 S CA 1.365 59.520 58.200 -0.075 0.000 0.999 37 S CB -0.360 62.776 63.200 -0.107 0.000 0.844 37 S HN 0.333 nan 8.310 nan 0.000 0.459 38 E N 1.145 121.261 120.200 -0.140 0.000 2.038 38 E HA -0.092 3.145 4.350 -1.855 0.000 0.195 38 E C 2.322 178.796 176.600 -0.210 0.000 1.000 38 E CA 0.965 57.267 56.400 -0.163 0.000 0.803 38 E CB -0.327 29.266 29.700 -0.178 0.000 0.750 38 E HN 0.401 nan 8.360 nan 0.000 0.448 39 R N -0.425 119.870 120.500 -0.342 0.000 2.092 39 R HA 0.042 3.269 4.340 -1.855 0.000 0.231 39 R C 2.426 178.621 176.300 -0.175 0.000 1.119 39 R CA 1.213 57.113 56.100 -0.334 0.000 0.970 39 R CB -0.888 29.072 30.300 -0.565 0.000 0.864 39 R HN 0.386 nan 8.270 nan 0.000 0.440 40 C N 0.328 119.555 119.300 -0.121 0.000 2.799 40 C HA 0.211 3.558 4.460 -1.855 0.000 0.267 40 C C 0.645 175.604 174.990 -0.051 0.000 1.257 40 C CA -0.519 58.467 59.018 -0.055 0.000 1.702 40 C CB -0.517 27.220 27.740 -0.005 0.000 1.934 40 C HN 0.485 nan 8.230 nan 0.000 0.594 41 K N 0.411 120.771 120.400 -0.067 0.000 3.035 41 K HA -0.179 3.028 4.320 -1.855 0.000 0.262 41 K C 0.318 176.893 176.600 -0.042 0.000 1.024 41 K CA 0.533 56.788 56.287 -0.054 0.000 0.748 41 K CB -1.853 30.620 32.500 -0.046 0.000 1.247 41 K HN 0.743 nan 8.250 nan 0.000 0.482 42 G N 0.123 108.895 108.800 -0.047 0.000 2.649 42 G HA2 0.375 3.221 3.960 -1.855 0.000 0.290 42 G HA3 0.375 3.221 3.960 -1.855 0.000 0.290 42 G C -1.614 173.240 174.900 -0.077 0.000 1.426 42 G CA -0.920 44.155 45.100 -0.042 0.000 0.794 42 G HN 0.088 nan 8.290 nan 0.000 0.483 43 E N 0.528 120.675 120.200 -0.088 0.000 2.152 43 E HA 0.277 3.513 4.350 -1.855 0.000 0.285 43 E C -0.353 176.058 176.600 -0.315 0.000 1.043 43 E CA -0.305 55.958 56.400 -0.228 0.000 0.839 43 E CB 1.398 30.998 29.700 -0.167 0.000 1.069 43 E HN 0.130 nan 8.360 nan 0.000 0.399 44 I N 4.206 124.529 120.570 -0.412 0.000 2.354 44 I HA 0.330 3.387 4.170 -1.855 0.000 0.292 44 I C -0.333 175.471 176.117 -0.521 0.000 0.989 44 I CA -0.580 60.542 61.300 -0.296 0.000 1.188 44 I CB 0.299 38.242 38.000 -0.096 0.000 1.342 44 I HN 0.373 nan 8.210 nan 0.000 0.457 45 F N 5.868 125.766 119.950 -0.088 0.000 2.495 45 F HA 0.532 3.943 4.527 -1.860 0.000 0.327 45 F C 0.042 175.711 175.800 -0.218 0.000 1.103 45 F CA -0.728 57.192 58.000 -0.133 0.000 0.949 45 F CB 1.639 40.567 39.000 -0.119 0.000 1.142 45 F HN 0.121 nan 8.300 nan 0.000 0.457 46 L N 3.527 124.648 121.223 -0.169 0.000 2.276 46 L HA 0.423 3.650 4.340 -1.855 0.000 0.286 46 L C -0.323 176.167 176.870 -0.632 0.000 1.024 46 L CA -0.983 53.620 54.840 -0.396 0.000 0.826 46 L CB 1.257 43.048 42.059 -0.448 0.000 1.211 46 L HN 0.404 nan 8.230 nan 0.000 0.422 47 K N 3.318 123.509 120.400 -0.349 0.000 2.310 47 K HA 0.239 3.446 4.320 -1.855 0.000 0.290 47 K C -0.603 175.921 176.600 -0.126 0.000 1.077 47 K CA -0.056 56.078 56.287 -0.254 0.000 0.922 47 K CB 0.125 32.552 32.500 -0.120 0.000 1.057 47 K HN 0.168 nan 8.250 nan 0.000 0.479 48 F N 4.257 124.225 119.950 0.029 0.000 2.640 48 F HA 0.163 3.572 4.527 -1.863 0.000 0.354 48 F C 1.006 176.837 175.800 0.052 0.000 1.213 48 F CA -0.334 57.688 58.000 0.036 0.000 1.314 48 F CB 0.170 39.192 39.000 0.036 0.000 1.679 48 F HN 0.616 nan 8.300 nan 0.000 0.622 49 E N 0.628 120.967 120.200 0.231 0.000 2.418 49 E HA -0.146 3.090 4.350 -1.855 0.000 0.197 49 E C 1.831 178.543 176.600 0.187 0.000 1.026 49 E CA 0.415 56.939 56.400 0.206 0.000 0.862 49 E CB -0.153 29.691 29.700 0.239 0.000 0.799 49 E HN 0.550 nan 8.360 nan 0.000 0.518 50 N N 0.529 119.338 118.700 0.182 0.000 2.364 50 N HA -0.178 3.449 4.740 -1.855 0.000 0.183 50 N C 1.448 176.999 175.510 0.069 0.000 1.022 50 N CA 0.956 54.073 53.050 0.113 0.000 0.883 50 N CB -0.396 38.145 38.487 0.090 0.000 0.965 50 N HN 0.250 nan 8.380 nan 0.000 0.438 51 M N -0.621 119.030 119.600 0.085 0.000 2.431 51 M HA 0.160 3.526 4.480 -1.855 0.000 0.237 51 M C 0.509 176.853 176.300 0.073 0.000 1.130 51 M CA -0.331 55.000 55.300 0.051 0.000 1.002 51 M CB 0.216 32.836 32.600 0.033 0.000 1.524 51 M HN -0.008 nan 8.290 nan 0.000 0.482 52 Q N 1.839 121.694 119.800 0.093 0.000 2.443 52 Q HA 0.205 3.431 4.340 -1.855 0.000 0.232 52 Q C -0.334 175.694 176.000 0.047 0.000 1.026 52 Q CA 0.305 56.156 55.803 0.079 0.000 0.924 52 Q CB 0.719 29.517 28.738 0.100 0.000 1.256 52 Q HN 0.252 nan 8.270 nan 0.000 0.519 53 R N 1.018 121.532 120.500 0.025 0.000 2.585 53 R HA 0.068 3.295 4.340 -1.855 0.000 0.275 53 R C 0.550 176.843 176.300 -0.012 0.000 1.018 53 R CA 1.119 57.220 56.100 0.000 0.000 1.072 53 R CB -0.156 30.119 30.300 -0.041 0.000 0.953 53 R HN 1.084 nan 8.270 nan 0.000 0.419 54 T N -1.643 112.924 114.554 0.021 0.000 7.013 54 T HA -0.216 3.021 4.350 -1.855 0.000 0.288 54 T C 1.066 175.799 174.700 0.056 0.000 2.146 54 T CA 1.332 63.466 62.100 0.056 0.000 3.498 54 T CB -1.922 66.927 68.868 -0.032 0.000 1.517 54 T HN 1.447 nan 8.240 nan 0.000 1.113 55 G N -0.252 108.572 108.800 0.040 0.000 2.157 55 G HA2 0.215 3.061 3.960 -1.855 0.000 0.239 55 G HA3 0.215 3.061 3.960 -1.855 0.000 0.239 55 G C 0.446 175.368 174.900 0.037 0.000 0.982 55 G CA 1.066 46.190 45.100 0.040 0.000 0.650 55 G HN 2.610 nan 8.290 nan 0.000 0.527 56 S N -0.917 114.792 115.700 0.015 0.000 2.643 56 S HA 0.809 4.166 4.470 -1.855 0.000 0.270 56 S C 0.048 174.640 174.600 -0.014 0.000 1.166 56 S CA -0.244 57.955 58.200 -0.002 0.000 0.815 56 S CB 1.180 64.307 63.200 -0.122 0.000 1.139 56 S HN 1.655 nan 8.310 nan 0.000 0.472 60 R N 0.757 121.313 120.500 0.095 0.000 2.070 60 R HA 0.026 3.253 4.340 -1.855 0.000 0.232 60 R C 2.039 178.436 176.300 0.163 0.000 1.138 60 R CA 1.980 58.159 56.100 0.131 0.000 0.936 60 R CB -0.925 29.467 30.300 0.153 0.000 0.839 60 R HN 0.514 nan 8.270 nan 0.000 0.429 61 G N 0.467 109.369 108.800 0.169 0.000 2.418 61 G HA2 -0.247 2.600 3.960 -1.855 0.000 0.217 61 G HA3 -0.247 2.600 3.960 -1.855 0.000 0.217 61 G C 1.553 176.520 174.900 0.112 0.000 1.158 61 G CA 0.770 45.959 45.100 0.147 0.000 0.771 61 G HN 0.423 nan 8.290 nan 0.000 0.545 62 A N 0.244 123.126 122.820 0.104 0.000 1.902 62 A HA 0.085 3.292 4.320 -1.855 0.000 0.217 62 A C 2.184 179.797 177.584 0.049 0.000 1.181 62 A CA 1.510 53.575 52.037 0.047 0.000 0.623 62 A CB -0.550 18.437 19.000 -0.022 0.000 0.818 62 A HN 0.350 nan 8.150 nan 0.000 0.443 63 F N 1.104 121.028 119.950 -0.043 0.000 2.102 63 F HA -0.181 3.229 4.527 -1.862 0.000 0.298 63 F C 2.097 177.878 175.800 -0.031 0.000 1.105 63 F CA 1.981 59.953 58.000 -0.046 0.000 1.239 63 F CB -0.368 38.604 39.000 -0.047 0.000 0.991 63 F HN 0.338 nan 8.300 nan 0.000 0.474 64 N N 0.464 119.241 118.700 0.127 0.000 2.104 64 N HA -0.259 3.368 4.740 -1.855 0.000 0.190 64 N C 1.831 177.309 175.510 -0.053 0.000 1.024 64 N CA 1.656 54.726 53.050 0.034 0.000 0.853 64 N CB -0.264 38.268 38.487 0.074 0.000 1.008 64 N HN 0.116 nan 8.380 nan 0.000 0.424 65 K N 0.573 120.950 120.400 -0.038 0.000 2.002 65 K HA 0.018 3.225 4.320 -1.855 0.000 0.209 65 K C 1.942 178.478 176.600 -0.107 0.000 1.048 65 K CA 1.317 57.571 56.287 -0.055 0.000 0.930 65 K CB -0.707 31.773 32.500 -0.034 0.000 0.714 65 K HN 0.278 nan 8.250 nan 0.000 0.438 66 L N 0.345 121.476 121.223 -0.153 0.000 2.083 66 L HA -0.113 3.114 4.340 -1.855 0.000 0.209 66 L C 2.581 179.304 176.870 -0.245 0.000 1.083 66 L CA 1.542 56.268 54.840 -0.190 0.000 0.752 66 L CB -0.600 41.334 42.059 -0.209 0.000 0.899 66 L HN 0.258 nan 8.230 nan 0.000 0.433 67 S N -0.527 114.955 115.700 -0.364 0.000 2.402 67 S HA -0.154 3.203 4.470 -1.855 0.000 0.229 67 S C 2.221 176.709 174.600 -0.186 0.000 1.021 67 S CA 1.343 59.329 58.200 -0.357 0.000 0.974 67 S CB -0.184 62.707 63.200 -0.516 0.000 0.800 67 S HN 0.595 nan 8.310 nan 0.000 0.484 68 S N 1.007 116.624 115.700 -0.138 0.000 2.474 68 S HA 0.116 3.473 4.470 -1.855 0.000 0.235 68 S C 0.741 175.300 174.600 -0.068 0.000 0.997 68 S CA 0.040 58.191 58.200 -0.081 0.000 0.949 68 S CB -0.801 62.366 63.200 -0.056 0.000 0.766 68 S HN 0.484 nan 8.310 nan 0.000 0.517 69 L N 3.113 124.289 121.223 -0.079 0.000 2.483 69 L HA 0.156 3.382 4.340 -1.855 0.000 0.276 69 L C 1.218 178.057 176.870 -0.053 0.000 1.213 69 L CA -0.274 54.531 54.840 -0.060 0.000 0.843 69 L CB -0.039 41.982 42.059 -0.064 0.000 1.107 69 L HN 0.320 nan 8.230 nan 0.000 0.487 70 T N -1.705 112.826 114.554 -0.038 0.000 2.795 70 T HA -0.014 3.223 4.350 -1.855 0.000 0.314 70 T C 0.886 175.566 174.700 -0.034 0.000 1.069 70 T CA -0.574 61.507 62.100 -0.032 0.000 1.071 70 T CB 1.055 69.910 68.868 -0.022 0.000 0.988 70 T HN 0.612 nan 8.240 nan 0.000 0.543 71 E N 0.922 121.104 120.200 -0.029 0.000 2.110 71 E HA -0.026 3.210 4.350 -1.855 0.000 0.193 71 E C 2.321 178.907 176.600 -0.023 0.000 0.988 71 E CA 1.578 57.962 56.400 -0.028 0.000 0.804 71 E CB -0.960 28.727 29.700 -0.022 0.000 0.745 71 E HN 0.793 nan 8.360 nan 0.000 0.458 72 A N 0.650 123.459 122.820 -0.019 0.000 1.892 72 A HA -0.278 2.929 4.320 -1.855 0.000 0.218 72 A C 2.090 179.665 177.584 -0.015 0.000 1.188 72 A CA 2.022 54.050 52.037 -0.015 0.000 0.631 72 A CB -0.675 18.318 19.000 -0.012 0.000 0.822 72 A HN 0.340 nan 8.150 nan 0.000 0.447 73 E N -0.427 119.762 120.200 -0.018 0.000 2.077 73 E HA -0.173 3.064 4.350 -1.855 0.000 0.193 73 E C 2.104 178.690 176.600 -0.024 0.000 0.989 73 E CA 1.397 57.786 56.400 -0.019 0.000 0.800 73 E CB -0.124 29.563 29.700 -0.022 0.000 0.746 73 E HN 0.599 nan 8.360 nan 0.000 0.452 74 K N 0.442 120.823 120.400 -0.032 0.000 2.097 74 K HA -0.103 3.104 4.320 -1.855 0.000 0.206 74 K C 2.068 178.652 176.600 -0.026 0.000 1.049 74 K CA 0.995 57.259 56.287 -0.038 0.000 0.933 74 K CB -0.043 32.429 32.500 -0.046 0.000 0.717 74 K HN -0.005 nan 8.250 nan 0.000 0.442 75 R N 0.790 121.277 120.500 -0.020 0.000 2.280 75 R HA -0.032 3.195 4.340 -1.855 0.000 0.207 75 R C 1.706 178.000 176.300 -0.011 0.000 1.043 75 R CA 0.733 56.825 56.100 -0.015 0.000 1.006 75 R CB 0.051 30.344 30.300 -0.012 0.000 0.885 75 R HN 0.147 nan 8.270 nan 0.000 0.467 76 K N 0.226 120.620 120.400 -0.010 0.000 2.366 76 K HA 0.027 3.234 4.320 -1.855 0.000 0.198 76 K C 0.781 177.379 176.600 -0.004 0.000 1.044 76 K CA 0.595 56.879 56.287 -0.006 0.000 0.973 76 K CB 0.201 32.699 32.500 -0.002 0.000 0.767 76 K HN 0.288 nan 8.250 nan 0.000 0.475 77 G N 1.116 109.911 108.800 -0.009 0.000 2.814 77 G HA2 -0.214 2.632 3.960 -1.855 0.000 0.677 77 G HA3 -0.214 2.632 3.960 -1.855 0.000 0.677 77 G C -0.389 174.507 174.900 -0.007 0.000 1.429 77 G CA -0.368 44.726 45.100 -0.009 0.000 0.868 77 G HN 0.238 nan 8.290 nan 0.000 0.553 78 V N -2.459 117.449 119.914 -0.010 0.000 3.113 78 V HA 0.960 3.967 4.120 -1.855 0.000 0.316 78 V C 0.109 176.207 176.094 0.006 0.000 1.125 78 V CA -0.293 62.001 62.300 -0.009 0.000 1.026 78 V CB 1.688 33.485 31.823 -0.043 0.000 1.080 78 V HN 2.379 nan 8.190 nan 0.000 0.444 79 V N 0.857 120.788 119.914 0.027 0.000 3.012 79 V HA 1.021 4.028 4.120 -1.855 0.000 0.307 79 V C -0.311 175.826 176.094 0.072 0.000 1.166 79 V CA 0.356 62.695 62.300 0.065 0.000 0.974 79 V CB 1.825 33.714 31.823 0.110 0.000 1.040 79 V HN 2.142 nan 8.190 nan 0.000 0.428 80 A N 3.738 126.611 122.820 0.088 0.000 2.599 80 A HA 0.912 4.119 4.320 -1.855 0.000 0.290 80 A C -0.852 176.849 177.584 0.195 0.000 1.101 80 A CA -0.026 52.083 52.037 0.120 0.000 0.674 80 A CB 1.441 20.423 19.000 -0.031 0.000 1.277 80 A HN 2.105 nan 8.150 nan 0.000 0.419 81 C N -0.113 119.363 119.300 0.294 0.000 2.547 81 C HA 0.984 4.331 4.460 -1.855 0.000 0.313 81 C C -0.219 174.968 174.990 0.329 0.000 1.191 81 C CA -0.548 58.627 59.018 0.262 0.000 1.474 81 C CB 0.506 28.378 27.740 0.219 0.000 2.081 81 C HN 1.835 nan 8.230 nan 0.000 0.476 82 S N 0.956 116.809 115.700 0.255 0.000 2.565 82 S HA 0.681 4.038 4.470 -1.855 0.000 0.274 82 S C 0.020 174.724 174.600 0.173 0.000 1.144 82 S CA 0.311 58.656 58.200 0.243 0.000 0.849 82 S CB 1.235 64.584 63.200 0.248 0.000 1.103 82 S HN 2.063 nan 8.310 nan 0.000 0.455 83 A N 1.745 124.657 122.820 0.153 0.000 2.275 83 A HA 0.678 3.885 4.320 -1.855 0.000 0.212 83 A C 1.152 178.787 177.584 0.085 0.000 1.201 83 A CA 1.100 53.203 52.037 0.111 0.000 0.843 83 A CB -0.665 18.397 19.000 0.103 0.000 0.873 83 A HN 1.565 nan 8.150 nan 0.000 0.492 84 G N -0.685 108.169 108.800 0.090 0.000 3.353 84 G HA2 0.034 2.881 3.960 -1.855 0.000 0.127 84 G HA3 0.034 2.881 3.960 -1.855 0.000 0.127 84 G C 0.607 175.546 174.900 0.066 0.000 1.167 84 G CA 0.431 45.572 45.100 0.069 0.000 1.459 84 G HN 0.125 nan 8.290 nan 0.000 0.702 85 N N 0.345 119.075 118.700 0.051 0.000 2.216 85 N HA -0.005 3.622 4.740 -1.855 0.000 0.183 85 N C 1.725 177.244 175.510 0.016 0.000 1.017 85 N CA 1.501 54.557 53.050 0.009 0.000 0.861 85 N CB -0.425 38.032 38.487 -0.049 0.000 0.986 85 N HN 0.497 nan 8.380 nan 0.000 0.428 86 H N 0.783 119.825 119.070 -0.047 0.000 2.389 86 H HA 0.178 3.619 4.556 -1.859 0.000 0.299 86 H C 1.803 177.122 175.328 -0.015 0.000 1.081 86 H CA 1.599 57.621 56.048 -0.043 0.000 1.345 86 H CB -0.230 29.526 29.762 -0.010 0.000 1.393 86 H HN 0.180 nan 8.280 nan 0.000 0.520 87 A N 0.552 123.375 122.820 0.006 0.000 1.865 87 A HA -0.269 2.938 4.320 -1.855 0.000 0.217 87 A C 2.303 179.875 177.584 -0.020 0.000 1.191 87 A CA 2.013 54.035 52.037 -0.025 0.000 0.623 87 A CB -0.736 18.298 19.000 0.057 0.000 0.826 87 A HN 0.647 nan 8.150 nan 0.000 0.444 88 Q N -0.944 118.881 119.800 0.042 0.000 2.096 88 Q HA -0.129 3.098 4.340 -1.855 0.000 0.204 88 Q C 2.244 178.193 176.000 -0.083 0.000 0.982 88 Q CA 1.293 57.165 55.803 0.114 0.000 0.850 88 Q CB -0.485 28.358 28.738 0.175 0.000 0.901 88 Q HN 0.705 nan 8.270 nan 0.000 0.422 89 G N 0.195 108.924 108.800 -0.119 0.000 2.421 89 G HA2 -0.221 2.626 3.960 -1.855 0.000 0.216 89 G HA3 -0.221 2.626 3.960 -1.855 0.000 0.216 89 G C 1.513 176.304 174.900 -0.181 0.000 1.171 89 G CA 0.932 45.937 45.100 -0.158 0.000 0.775 89 G HN 0.216 nan 8.290 nan 0.000 0.543 90 V N 0.728 120.489 119.914 -0.255 0.000 2.343 90 V HA -0.178 2.829 4.120 -1.855 0.000 0.247 90 V C 3.020 179.027 176.094 -0.145 0.000 1.051 90 V CA 2.222 64.379 62.300 -0.239 0.000 1.036 90 V CB -0.449 31.160 31.823 -0.358 0.000 0.654 90 V HN 0.474 nan 8.190 nan 0.000 0.451 91 S N -0.261 115.373 115.700 -0.111 0.000 2.356 91 S HA -0.181 3.176 4.470 -1.855 0.000 0.223 91 S C 1.932 176.453 174.600 -0.131 0.000 1.032 91 S CA 1.915 60.099 58.200 -0.027 0.000 1.005 91 S CB -0.319 62.979 63.200 0.163 0.000 0.867 91 S HN 0.408 nan 8.310 nan 0.000 0.449 92 L N 1.524 122.486 121.223 -0.436 0.000 2.056 92 L HA 0.086 3.313 4.340 -1.855 0.000 0.207 92 L C 2.388 179.156 176.870 -0.170 0.000 1.078 92 L CA 2.034 56.540 54.840 -0.556 0.000 0.749 92 L CB -1.269 40.273 42.059 -0.862 0.000 0.901 92 L HN 0.232 nan 8.230 nan 0.000 0.433 93 S N -1.309 114.346 115.700 -0.075 0.000 2.370 93 S HA -0.230 3.127 4.470 -1.855 0.000 0.226 93 S C 2.084 176.702 174.600 0.029 0.000 1.033 93 S CA 1.482 59.747 58.200 0.108 0.000 1.011 93 S CB -0.790 62.474 63.200 0.106 0.000 0.852 93 S HN 0.641 nan 8.310 nan 0.000 0.457 94 C N 1.442 120.725 119.300 -0.028 0.000 2.425 94 C HA -0.011 3.336 4.460 -1.855 0.000 0.277 94 C C 3.008 178.000 174.990 0.002 0.000 1.280 94 C CA 0.543 59.546 59.018 -0.025 0.000 1.744 94 C CB -1.499 26.226 27.740 -0.025 0.000 1.989 94 C HN 0.685 nan 8.230 nan 0.000 0.491 95 A N -0.188 122.639 122.820 0.013 0.000 1.930 95 A HA -0.104 3.103 4.320 -1.855 0.000 0.217 95 A C 2.096 179.708 177.584 0.047 0.000 1.175 95 A CA 1.517 53.575 52.037 0.036 0.000 0.627 95 A CB -0.474 18.559 19.000 0.055 0.000 0.815 95 A HN 0.619 nan 8.150 nan 0.000 0.443 96 M N -1.172 118.472 119.600 0.072 0.000 2.419 96 M HA 0.115 3.481 4.480 -1.855 0.000 0.264 96 M C 1.367 177.739 176.300 0.120 0.000 1.082 96 M CA 0.984 56.362 55.300 0.130 0.000 1.119 96 M CB -0.050 32.703 32.600 0.256 0.000 1.398 96 M HN 0.297 nan 8.290 nan 0.000 0.453 97 L N -1.182 120.074 121.223 0.055 0.000 2.664 97 L HA 0.314 3.541 4.340 -1.855 0.000 0.233 97 L C 1.125 177.984 176.870 -0.018 0.000 1.113 97 L CA 0.003 54.833 54.840 -0.017 0.000 0.896 97 L CB 0.365 42.349 42.059 -0.125 0.000 1.163 97 L HN 0.506 nan 8.230 nan 0.000 0.497 98 G N 1.329 110.129 108.800 0.000 0.000 2.147 98 G HA2 -0.275 2.571 3.960 -1.855 0.000 0.244 98 G HA3 -0.275 2.571 3.960 -1.855 0.000 0.244 98 G C 0.132 175.025 174.900 -0.012 0.000 1.005 98 G CA -0.020 45.080 45.100 -0.001 0.000 0.713 98 G HN 0.275 nan 8.290 nan 0.000 0.515 99 I N 0.459 121.016 120.570 -0.022 0.000 2.440 99 I HA 0.263 3.320 4.170 -1.855 0.000 0.294 99 I C 0.077 176.184 176.117 -0.018 0.000 0.995 99 I CA -0.773 60.509 61.300 -0.030 0.000 1.306 99 I CB 1.240 39.208 38.000 -0.053 0.000 1.407 99 I HN -0.015 nan 8.210 nan 0.000 0.501 100 D N 5.251 125.642 120.400 -0.015 0.000 2.352 100 D HA 0.283 3.810 4.640 -1.855 0.000 0.245 100 D C -0.087 176.207 176.300 -0.010 0.000 1.224 100 D CA 0.159 54.155 54.000 -0.007 0.000 0.879 100 D CB 1.004 41.801 40.800 -0.005 0.000 1.057 100 D HN 0.689 nan 8.370 nan 0.000 0.491 101 G N 2.788 111.584 108.800 -0.007 0.000 2.420 101 G HA2 0.508 3.355 3.960 -1.855 0.000 0.331 101 G HA3 0.508 3.355 3.960 -1.855 0.000 0.331 101 G C -0.874 174.027 174.900 0.002 0.000 1.168 101 G CA -0.702 44.392 45.100 -0.010 0.000 0.936 101 G HN 0.386 nan 8.290 nan 0.000 0.479 102 K N 1.162 121.565 120.400 0.005 0.000 2.545 102 K HA 0.549 3.756 4.320 -1.855 0.000 0.252 102 K C -1.330 175.283 176.600 0.023 0.000 0.948 102 K CA -0.511 55.785 56.287 0.015 0.000 0.827 102 K CB 2.194 34.703 32.500 0.016 0.000 1.128 102 K HN 0.277 nan 8.250 nan 0.000 0.429 103 V N 4.705 124.636 119.914 0.029 0.000 2.409 103 V HA 0.336 3.343 4.120 -1.855 0.000 0.291 103 V C -0.417 175.712 176.094 0.058 0.000 1.020 103 V CA -0.947 61.378 62.300 0.042 0.000 0.848 103 V CB 1.662 33.504 31.823 0.033 0.000 0.990 103 V HN 0.493 nan 8.190 nan 0.000 0.430 104 V N 6.741 126.702 119.914 0.079 0.000 2.432 104 V HA 0.516 3.523 4.120 -1.855 0.000 0.275 104 V C 0.099 176.258 176.094 0.109 0.000 1.043 104 V CA -0.180 62.172 62.300 0.085 0.000 0.925 104 V CB 1.141 33.009 31.823 0.075 0.000 0.985 104 V HN 0.829 nan 8.190 nan 0.000 0.466 105 M N 6.798 126.459 119.600 0.102 0.000 2.530 105 M HA 0.501 3.868 4.480 -1.855 0.000 0.307 105 M C -2.838 173.520 176.300 0.096 0.000 1.161 105 M CA -1.961 53.401 55.300 0.103 0.000 0.903 105 M CB 2.795 35.445 32.600 0.083 0.000 1.711 105 M HN 0.286 nan 8.290 nan 0.000 0.451 106 P HA 0.127 nan 4.420 nan 0.000 0.268 106 P C -0.450 176.875 177.300 0.042 0.000 1.204 106 P CA -0.113 63.025 63.100 0.064 0.000 0.768 106 P CB 0.159 31.902 31.700 0.072 0.000 0.842 107 K N 1.738 122.147 120.400 0.015 0.000 1.981 107 K HA 0.365 3.572 4.320 -1.855 0.000 0.220 107 K C 1.081 177.686 176.600 0.008 0.000 1.176 107 K CA 0.221 56.513 56.287 0.008 0.000 1.181 107 K CB -1.592 30.898 32.500 -0.016 0.000 1.218 107 K HN 0.863 nan 8.250 nan 0.000 0.260 108 G N -1.010 107.801 108.800 0.019 0.000 2.665 108 G HA2 0.383 3.230 3.960 -1.855 0.000 0.220 108 G HA3 0.383 3.230 3.960 -1.855 0.000 0.220 108 G C 0.201 175.118 174.900 0.027 0.000 1.002 108 G CA 0.075 45.186 45.100 0.019 0.000 0.893 108 G HN 1.373 nan 8.290 nan 0.000 0.586 109 A N 0.599 123.440 122.820 0.034 0.000 2.351 109 A HA 0.745 3.952 4.320 -1.855 0.000 0.257 109 A C -1.778 175.824 177.584 0.029 0.000 1.087 109 A CA -0.975 51.085 52.037 0.039 0.000 0.798 109 A CB -0.086 18.943 19.000 0.049 0.000 1.033 109 A HN 0.103 nan 8.150 nan 0.000 0.488 110 P HA 0.186 nan 4.420 nan 0.000 0.260 110 P C 1.069 178.378 177.300 0.016 0.000 1.185 110 P CA 0.868 63.980 63.100 0.020 0.000 0.763 110 P CB 0.294 32.007 31.700 0.021 0.000 0.776 111 K N 2.579 122.985 120.400 0.010 0.000 2.160 111 K HA -0.233 2.974 4.320 -1.855 0.000 0.206 111 K C 2.002 178.600 176.600 -0.003 0.000 1.047 111 K CA 2.455 58.744 56.287 0.004 0.000 0.930 111 K CB -1.668 30.833 32.500 0.001 0.000 0.720 111 K HN 0.649 nan 8.250 nan 0.000 0.450 112 S N 0.676 116.374 115.700 -0.003 0.000 2.382 112 S HA -0.181 3.176 4.470 -1.855 0.000 0.228 112 S C 2.153 176.747 174.600 -0.011 0.000 1.027 112 S CA 1.480 59.674 58.200 -0.010 0.000 0.991 112 S CB -0.085 63.112 63.200 -0.005 0.000 0.823 112 S HN 0.720 nan 8.310 nan 0.000 0.469 113 K N 0.773 121.176 120.400 0.005 0.000 2.062 113 K HA 0.112 3.319 4.320 -1.855 0.000 0.205 113 K C 2.150 178.757 176.600 0.012 0.000 1.051 113 K CA 1.102 57.399 56.287 0.017 0.000 0.941 113 K CB -0.456 32.063 32.500 0.033 0.000 0.719 113 K HN 0.234 nan 8.250 nan 0.000 0.440 114 V N 1.683 121.604 119.914 0.011 0.000 2.343 114 V HA -0.267 2.740 4.120 -1.855 0.000 0.247 114 V C 2.386 178.470 176.094 -0.016 0.000 1.051 114 V CA 2.093 64.398 62.300 0.009 0.000 1.036 114 V CB -0.713 31.118 31.823 0.013 0.000 0.654 114 V HN 0.355 nan 8.190 nan 0.000 0.451 115 A N 0.052 122.853 122.820 -0.032 0.000 1.883 115 A HA -0.156 3.051 4.320 -1.855 0.000 0.217 115 A C 2.432 179.944 177.584 -0.121 0.000 1.186 115 A CA 2.288 54.288 52.037 -0.061 0.000 0.624 115 A CB -0.855 18.112 19.000 -0.055 0.000 0.822 115 A HN 0.578 nan 8.150 nan 0.000 0.444 116 A N -1.061 121.680 122.820 -0.131 0.000 1.902 116 A HA -0.075 3.132 4.320 -1.855 0.000 0.217 116 A C 2.304 179.678 177.584 -0.350 0.000 1.181 116 A CA 2.284 54.163 52.037 -0.264 0.000 0.623 116 A CB -1.310 17.613 19.000 -0.129 0.000 0.818 116 A HN 0.443 nan 8.150 nan 0.000 0.443 117 T N -0.779 113.735 114.554 -0.067 0.000 2.788 117 T HA -0.186 3.051 4.350 -1.855 0.000 0.268 117 T C 1.903 176.620 174.700 0.029 0.000 1.044 117 T CA 1.525 63.672 62.100 0.080 0.000 1.139 117 T CB -0.685 68.232 68.868 0.082 0.000 0.867 117 T HN 0.567 nan 8.240 nan 0.000 0.454 118 C N 1.644 120.919 119.300 -0.041 0.000 2.462 118 C HA -0.076 3.271 4.460 -1.855 0.000 0.278 118 C C 2.635 177.582 174.990 -0.073 0.000 1.253 118 C CA 0.403 59.400 59.018 -0.035 0.000 1.713 118 C CB -0.998 26.721 27.740 -0.036 0.000 2.049 118 C HN 0.555 nan 8.230 nan 0.000 0.477 119 D N -0.226 120.063 120.400 -0.186 0.000 2.172 119 D HA -0.159 3.368 4.640 -1.855 0.000 0.196 119 D C 1.626 177.839 176.300 -0.146 0.000 0.999 119 D CA 1.606 55.477 54.000 -0.215 0.000 0.856 119 D CB -0.485 40.106 40.800 -0.347 0.000 0.934 119 D HN 0.642 nan 8.370 nan 0.000 0.453 120 Y N 0.647 120.947 120.300 0.001 0.000 2.118 120 Y HA -0.212 3.225 4.550 -1.855 0.000 0.260 120 Y C 2.616 178.518 175.900 0.003 0.000 1.087 120 Y CA 1.483 59.584 58.100 0.002 0.000 1.075 120 Y CB -0.120 38.339 38.460 -0.000 0.000 0.995 120 Y HN 0.097 nan 8.280 nan 0.000 0.475 121 S N -2.295 113.517 115.700 0.186 0.000 3.324 121 S HA 0.302 3.659 4.470 -1.855 0.000 0.229 121 S C 0.558 175.199 174.600 0.067 0.000 1.043 121 S CA -0.114 58.146 58.200 0.100 0.000 1.107 121 S CB -0.911 62.341 63.200 0.087 0.000 1.057 121 S HN 0.355 nan 8.310 nan 0.000 0.418 122 A N 2.434 125.299 122.820 0.074 0.000 2.507 122 A HA 0.408 3.615 4.320 -1.855 0.000 0.235 122 A C 0.258 177.864 177.584 0.037 0.000 1.070 122 A CA 0.181 52.245 52.037 0.044 0.000 0.768 122 A CB -0.145 18.879 19.000 0.040 0.000 1.011 122 A HN 0.576 nan 8.150 nan 0.000 0.502 123 E N 1.144 121.359 120.200 0.025 0.000 2.290 123 E HA 0.365 3.602 4.350 -1.855 0.000 0.277 123 E C -1.111 175.504 176.600 0.025 0.000 1.035 123 E CA -0.296 56.116 56.400 0.021 0.000 0.873 123 E CB 0.617 30.326 29.700 0.015 0.000 1.029 123 E HN 0.367 nan 8.360 nan 0.000 0.419 124 V N 5.615 125.545 119.914 0.026 0.000 2.364 124 V HA 0.133 3.140 4.120 -1.855 0.000 0.272 124 V C -0.081 176.032 176.094 0.033 0.000 1.036 124 V CA -0.613 61.706 62.300 0.032 0.000 0.880 124 V CB 1.444 33.286 31.823 0.031 0.000 0.991 124 V HN 0.448 nan 8.190 nan 0.000 0.460 125 V N 7.276 127.213 119.914 0.039 0.000 2.318 125 V HA 0.348 3.355 4.120 -1.855 0.000 0.271 125 V C 0.087 176.224 176.094 0.072 0.000 1.030 125 V CA -0.392 61.934 62.300 0.042 0.000 0.844 125 V CB 1.143 32.979 31.823 0.021 0.000 1.015 125 V HN 0.626 nan 8.190 nan 0.000 0.460 126 L N 5.845 127.113 121.223 0.075 0.000 2.313 126 L HA 0.512 3.738 4.340 -1.855 0.000 0.282 126 L C 0.069 177.027 176.870 0.146 0.000 1.092 126 L CA 0.129 55.022 54.840 0.088 0.000 0.831 126 L CB 0.223 42.316 42.059 0.056 0.000 1.159 126 L HN 0.663 nan 8.230 nan 0.000 0.442 127 H N 3.477 122.556 119.070 0.015 0.000 3.128 127 H HA 0.371 3.813 4.556 -1.857 0.000 0.336 127 H C -0.241 175.091 175.328 0.006 0.000 1.026 127 H CA 0.308 56.360 56.048 0.007 0.000 1.376 127 H CB 1.881 31.643 29.762 0.001 0.000 1.882 127 H HN 0.741 nan 8.280 nan 0.000 0.479 128 G N 1.991 110.524 108.800 -0.446 0.000 2.755 128 G HA2 -0.204 2.642 3.960 -1.855 0.000 0.686 128 G HA3 -0.204 2.642 3.960 -1.855 0.000 0.686 128 G C 0.270 175.096 174.900 -0.123 0.000 1.427 128 G CA 0.220 45.109 45.100 -0.350 0.000 0.873 128 G HN 0.860 nan 8.290 nan 0.000 0.580 129 D N 0.135 120.485 120.400 -0.085 0.000 2.328 129 D HA 0.453 3.980 4.640 -1.855 0.000 0.221 129 D C 0.864 177.170 176.300 0.009 0.000 1.072 129 D CA 1.424 55.407 54.000 -0.028 0.000 0.850 129 D CB -0.402 40.382 40.800 -0.026 0.000 0.922 129 D HN 1.303 nan 8.370 nan 0.000 0.516 130 N N -3.380 115.332 118.700 0.020 0.000 3.106 130 N HA 0.342 3.968 4.740 -1.855 0.000 0.253 130 N C 0.095 175.675 175.510 0.117 0.000 1.506 130 N CA -0.805 52.292 53.050 0.078 0.000 0.876 130 N CB 0.567 39.096 38.487 0.071 0.000 1.452 130 N HN -0.105 nan 8.380 nan 0.000 0.542 131 F N 0.836 120.809 119.950 0.039 0.000 2.146 131 F HA 0.090 3.510 4.527 -1.845 0.000 0.298 131 F C 1.421 177.253 175.800 0.053 0.000 1.096 131 F CA 1.544 59.578 58.000 0.056 0.000 1.275 131 F CB -0.396 38.641 39.000 0.062 0.000 1.008 131 F HN 0.512 nan 8.300 nan 0.000 0.480 132 N N 0.970 119.648 118.700 -0.036 0.000 2.149 132 N HA -0.184 3.442 4.740 -1.855 0.000 0.188 132 N C 1.424 176.846 175.510 -0.147 0.000 1.019 132 N CA 1.629 54.596 53.050 -0.139 0.000 0.857 132 N CB -0.573 37.918 38.487 0.007 0.000 0.997 132 N HN 0.377 nan 8.380 nan 0.000 0.426 133 D N -0.733 119.623 120.400 -0.074 0.000 2.097 133 D HA -0.099 3.428 4.640 -1.855 0.000 0.197 133 D C 2.034 178.346 176.300 0.020 0.000 0.984 133 D CA 1.750 55.731 54.000 -0.033 0.000 0.826 133 D CB -0.714 40.044 40.800 -0.070 0.000 0.973 133 D HN 0.438 nan 8.370 nan 0.000 0.460 134 T N -0.274 114.263 114.554 -0.028 0.000 2.777 134 T HA -0.127 3.110 4.350 -1.855 0.000 0.266 134 T C 2.156 176.785 174.700 -0.118 0.000 1.040 134 T CA 0.454 62.562 62.100 0.015 0.000 1.141 134 T CB -0.494 68.402 68.868 0.047 0.000 0.868 134 T HN 0.015 nan 8.240 nan 0.000 0.444 135 I N 2.284 122.624 120.570 -0.383 0.000 2.361 135 I HA 0.079 3.136 4.170 -1.855 0.000 0.251 135 I C 2.672 178.641 176.117 -0.247 0.000 1.133 135 I CA 0.780 61.825 61.300 -0.426 0.000 1.413 135 I CB -0.740 36.754 38.000 -0.843 0.000 1.073 135 I HN 0.354 nan 8.210 nan 0.000 0.424 136 A N 0.373 123.084 122.820 -0.180 0.000 1.930 136 A HA -0.179 3.028 4.320 -1.855 0.000 0.217 136 A C 2.535 180.065 177.584 -0.091 0.000 1.175 136 A CA 2.157 54.130 52.037 -0.106 0.000 0.627 136 A CB -1.014 17.957 19.000 -0.048 0.000 0.815 136 A HN 0.400 nan 8.150 nan 0.000 0.443 137 K N -0.540 119.811 120.400 -0.081 0.000 2.211 137 K HA 0.160 3.367 4.320 -1.855 0.000 0.203 137 K C 1.969 178.497 176.600 -0.120 0.000 1.050 137 K CA 1.377 57.565 56.287 -0.166 0.000 0.945 137 K CB -1.315 31.001 32.500 -0.306 0.000 0.732 137 K HN 0.292 nan 8.250 nan 0.000 0.451 138 V N 1.196 121.059 119.914 -0.086 0.000 2.237 138 V HA -0.244 2.763 4.120 -1.855 0.000 0.245 138 V C 2.631 178.678 176.094 -0.079 0.000 1.046 138 V CA 2.341 64.613 62.300 -0.046 0.000 1.007 138 V CB -0.496 31.323 31.823 -0.005 0.000 0.638 138 V HN 0.598 nan 8.190 nan 0.000 0.445 139 S N -0.903 114.717 115.700 -0.135 0.000 2.400 139 S HA -0.275 3.082 4.470 -1.855 0.000 0.232 139 S C 1.976 176.525 174.600 -0.086 0.000 1.025 139 S CA 1.849 59.971 58.200 -0.131 0.000 0.993 139 S CB -0.321 62.789 63.200 -0.149 0.000 0.808 139 S HN 0.747 nan 8.310 nan 0.000 0.478 140 E N 0.912 121.063 120.200 -0.082 0.000 2.038 140 E HA -0.166 3.071 4.350 -1.855 0.000 0.195 140 E C 1.941 178.508 176.600 -0.054 0.000 1.000 140 E CA 1.323 57.682 56.400 -0.069 0.000 0.803 140 E CB -0.247 29.402 29.700 -0.084 0.000 0.750 140 E HN 0.492 nan 8.360 nan 0.000 0.448 141 I N 0.650 121.188 120.570 -0.053 0.000 2.194 141 I HA -0.304 2.752 4.170 -1.855 0.000 0.246 141 I C 2.457 178.566 176.117 -0.014 0.000 1.093 141 I CA 0.905 62.187 61.300 -0.030 0.000 1.355 141 I CB -0.234 37.756 38.000 -0.017 0.000 1.046 141 I HN 0.101 nan 8.210 nan 0.000 0.413 142 V N 0.538 120.444 119.914 -0.014 0.000 2.255 142 V HA -0.268 2.739 4.120 -1.855 0.000 0.247 142 V C 2.455 178.541 176.094 -0.013 0.000 1.051 142 V CA 1.909 64.207 62.300 -0.004 0.000 1.018 142 V CB -0.595 31.215 31.823 -0.021 0.000 0.641 142 V HN 0.422 nan 8.190 nan 0.000 0.445 143 E N 0.243 120.426 120.200 -0.027 0.000 2.158 143 E HA -0.105 3.131 4.350 -1.855 0.000 0.191 143 E C 2.376 178.964 176.600 -0.020 0.000 0.982 143 E CA 1.628 58.013 56.400 -0.025 0.000 0.823 143 E CB -0.516 29.165 29.700 -0.032 0.000 0.766 143 E HN 0.847 nan 8.360 nan 0.000 0.468 144 T N -0.864 113.677 114.554 -0.022 0.000 2.770 144 T HA -0.001 3.236 4.350 -1.855 0.000 0.258 144 T C 1.708 176.400 174.700 -0.014 0.000 1.039 144 T CA 0.807 62.895 62.100 -0.019 0.000 1.143 144 T CB -0.145 68.708 68.868 -0.025 0.000 0.866 144 T HN 0.101 nan 8.240 nan 0.000 0.428 145 E N 0.852 121.046 120.200 -0.011 0.000 2.415 145 E HA 0.348 3.585 4.350 -1.855 0.000 0.197 145 E C 1.415 178.014 176.600 -0.001 0.000 1.007 145 E CA 0.140 56.537 56.400 -0.006 0.000 0.890 145 E CB 0.147 29.844 29.700 -0.004 0.000 0.891 145 E HN 0.652 nan 8.360 nan 0.000 0.496 146 G N 2.601 111.401 108.800 0.001 0.000 2.160 146 G HA2 -0.331 2.516 3.960 -1.855 0.000 0.251 146 G HA3 -0.331 2.516 3.960 -1.855 0.000 0.251 146 G C 0.022 174.930 174.900 0.013 0.000 1.008 146 G CA 0.150 45.253 45.100 0.005 0.000 0.724 146 G HN 0.111 nan 8.290 nan 0.000 0.514 147 R N -0.766 119.746 120.500 0.020 0.000 2.594 147 R HA 0.487 3.714 4.340 -1.855 0.000 0.272 147 R C 0.838 177.169 176.300 0.053 0.000 1.074 147 R CA -0.321 55.797 56.100 0.030 0.000 1.105 147 R CB 0.679 30.999 30.300 0.034 0.000 1.008 147 R HN 0.317 nan 8.270 nan 0.000 0.472 148 I N 3.189 123.786 120.570 0.046 0.000 2.396 148 I HA 0.040 3.097 4.170 -1.855 0.000 0.289 148 I C 0.103 176.282 176.117 0.102 0.000 1.056 148 I CA -0.243 61.096 61.300 0.064 0.000 1.365 148 I CB 0.370 38.384 38.000 0.024 0.000 1.407 148 I HN 0.395 nan 8.210 nan 0.000 0.509 149 F N 8.253 128.202 119.950 -0.002 0.000 2.443 149 F HA 0.333 3.749 4.527 -1.851 0.000 0.353 149 F C -0.088 175.725 175.800 0.022 0.000 1.101 149 F CA -0.424 57.582 58.000 0.010 0.000 1.226 149 F CB 0.466 39.468 39.000 0.005 0.000 1.140 149 F HN 0.167 nan 8.300 nan 0.000 0.557 150 I N 8.073 128.169 120.570 -0.789 0.000 2.388 150 I HA 0.261 3.318 4.170 -1.855 0.000 0.281 150 I C -2.445 173.181 176.117 -0.818 0.000 1.046 150 I CA -2.378 58.592 61.300 -0.551 0.000 1.187 150 I CB 0.651 38.499 38.000 -0.254 0.000 1.351 150 I HN 0.379 nan 8.210 nan 0.000 0.472 151 P HA 0.190 nan 4.420 nan 0.000 0.271 151 P C -1.810 175.253 177.300 -0.396 0.000 1.218 151 P CA -1.129 61.680 63.100 -0.486 0.000 0.780 151 P CB 0.232 31.835 31.700 -0.161 0.000 0.901 152 P HA -0.101 nan 4.420 nan 0.000 0.229 152 P C 0.202 177.408 177.300 -0.156 0.000 1.160 152 P CA 1.618 64.249 63.100 -0.781 0.000 0.777 152 P CB -0.101 31.170 31.700 -0.714 0.000 0.814 153 Y N -3.558 116.693 120.300 -0.081 0.000 2.623 153 Y HA 0.406 3.839 4.550 -1.862 0.000 0.274 153 Y C 0.367 176.287 175.900 0.032 0.000 1.126 153 Y CA -0.564 57.540 58.100 0.007 0.000 1.061 153 Y CB -0.865 37.608 38.460 0.022 0.000 1.370 153 Y HN -0.312 nan 8.280 nan 0.000 0.537 154 D N 2.839 123.175 120.400 -0.107 0.000 2.619 154 D HA 0.210 3.737 4.640 -1.855 0.000 0.224 154 D C -1.072 175.238 176.300 0.017 0.000 1.133 154 D CA 0.603 54.631 54.000 0.046 0.000 1.017 154 D CB -0.249 40.566 40.800 0.024 0.000 1.077 154 D HN 0.460 nan 8.370 nan 0.000 0.503 155 D N 1.739 122.164 120.400 0.041 0.000 2.878 155 D HA 0.058 3.585 4.640 -1.855 0.000 0.211 155 D C -2.263 174.060 176.300 0.038 0.000 1.271 155 D CA -1.271 52.746 54.000 0.029 0.000 0.845 155 D CB 2.354 43.155 40.800 0.001 0.000 1.679 155 D HN -0.009 nan 8.370 nan 0.000 0.536 156 P HA -0.078 nan 4.420 nan 0.000 0.221 156 P C 1.001 178.315 177.300 0.025 0.000 1.150 156 P CA 0.618 63.734 63.100 0.027 0.000 0.800 156 P CB 0.579 32.289 31.700 0.018 0.000 0.787 157 K N -0.264 120.148 120.400 0.020 0.000 2.167 157 K HA 0.029 3.236 4.320 -1.855 0.000 0.203 157 K C 2.118 178.741 176.600 0.038 0.000 1.052 157 K CA 0.669 56.967 56.287 0.019 0.000 0.956 157 K CB -0.972 31.529 32.500 0.001 0.000 0.735 157 K HN 0.111 nan 8.250 nan 0.000 0.451 158 V N 1.757 121.699 119.914 0.047 0.000 2.323 158 V HA -0.176 2.831 4.120 -1.855 0.000 0.244 158 V C 2.345 178.499 176.094 0.100 0.000 1.041 158 V CA 1.277 63.624 62.300 0.078 0.000 1.025 158 V CB -0.380 31.487 31.823 0.073 0.000 0.656 158 V HN 0.134 nan 8.190 nan 0.000 0.451 159 I N 0.649 121.269 120.570 0.084 0.000 2.163 159 I HA -0.259 2.798 4.170 -1.855 0.000 0.243 159 I C 2.675 178.824 176.117 0.054 0.000 1.085 159 I CA 1.619 62.964 61.300 0.074 0.000 1.347 159 I CB -0.579 37.456 38.000 0.059 0.000 1.044 159 I HN 0.279 nan 8.210 nan 0.000 0.408 160 A N 0.837 123.683 122.820 0.044 0.000 1.902 160 A HA -0.142 3.064 4.320 -1.855 0.000 0.217 160 A C 2.454 180.065 177.584 0.045 0.000 1.181 160 A CA 1.935 53.992 52.037 0.033 0.000 0.623 160 A CB -1.526 17.489 19.000 0.025 0.000 0.818 160 A HN 0.467 nan 8.150 nan 0.000 0.443 161 G N -0.774 108.066 108.800 0.066 0.000 2.446 161 G HA2 -0.261 2.586 3.960 -1.855 0.000 0.217 161 G HA3 -0.261 2.586 3.960 -1.855 0.000 0.217 161 G C 1.464 176.421 174.900 0.095 0.000 1.168 161 G CA 1.136 46.289 45.100 0.088 0.000 0.771 161 G HN 0.498 nan 8.290 nan 0.000 0.551 162 Q N 0.560 120.426 119.800 0.109 0.000 2.170 162 Q HA -0.037 3.190 4.340 -1.855 0.000 0.203 162 Q C 2.664 178.671 176.000 0.012 0.000 0.976 162 Q CA 1.285 57.141 55.803 0.089 0.000 0.858 162 Q CB -1.155 27.622 28.738 0.066 0.000 0.907 162 Q HN 0.460 nan 8.270 nan 0.000 0.433 163 G N 1.234 110.041 108.800 0.011 0.000 2.509 163 G HA2 -0.216 2.631 3.960 -1.855 0.000 0.218 163 G HA3 -0.216 2.631 3.960 -1.855 0.000 0.218 163 G C 1.482 176.377 174.900 -0.007 0.000 1.124 163 G CA 1.371 46.465 45.100 -0.009 0.000 0.776 163 G HN 0.526 nan 8.290 nan 0.000 0.547 164 T N -0.110 114.449 114.554 0.008 0.000 2.849 164 T HA -0.085 3.151 4.350 -1.855 0.000 0.270 164 T C 2.280 176.976 174.700 -0.006 0.000 1.066 164 T CA 0.994 63.097 62.100 0.004 0.000 1.130 164 T CB -0.267 68.608 68.868 0.013 0.000 0.864 164 T HN 0.304 nan 8.240 nan 0.000 0.481 165 I N 1.834 122.397 120.570 -0.011 0.000 2.179 165 I HA -0.046 3.011 4.170 -1.855 0.000 0.242 165 I C 3.082 179.175 176.117 -0.040 0.000 1.088 165 I CA 1.381 62.665 61.300 -0.027 0.000 1.357 165 I CB -0.990 36.978 38.000 -0.054 0.000 1.051 165 I HN 0.425 nan 8.210 nan 0.000 0.409 166 G N 1.192 109.966 108.800 -0.044 0.000 2.469 166 G HA2 -0.217 2.630 3.960 -1.855 0.000 0.220 166 G HA3 -0.217 2.630 3.960 -1.855 0.000 0.220 166 G C 1.703 176.583 174.900 -0.033 0.000 1.136 166 G CA 0.650 45.724 45.100 -0.043 0.000 0.759 166 G HN 0.295 nan 8.290 nan 0.000 0.562 167 L N -0.117 121.092 121.223 -0.023 0.000 2.093 167 L HA -0.026 3.201 4.340 -1.855 0.000 0.208 167 L C 2.836 179.694 176.870 -0.019 0.000 1.085 167 L CA 1.180 56.010 54.840 -0.017 0.000 0.755 167 L CB -0.388 41.664 42.059 -0.012 0.000 0.904 167 L HN 0.285 nan 8.230 nan 0.000 0.435 168 E N 0.318 120.505 120.200 -0.021 0.000 2.107 168 E HA -0.156 3.080 4.350 -1.855 0.000 0.191 168 E C 2.285 178.861 176.600 -0.039 0.000 0.982 168 E CA 0.893 57.280 56.400 -0.022 0.000 0.809 168 E CB -0.019 29.673 29.700 -0.013 0.000 0.756 168 E HN 0.458 nan 8.360 nan 0.000 0.459 169 I N 0.697 121.236 120.570 -0.052 0.000 2.226 169 I HA -0.277 2.780 4.170 -1.855 0.000 0.245 169 I C 2.198 178.272 176.117 -0.072 0.000 1.100 169 I CA 0.769 62.022 61.300 -0.078 0.000 1.374 169 I CB -0.135 37.817 38.000 -0.081 0.000 1.057 169 I HN 0.179 nan 8.210 nan 0.000 0.413 170 M N -0.161 119.414 119.600 -0.041 0.000 2.175 170 M HA -0.175 3.192 4.480 -1.855 0.000 0.264 170 M C 2.170 178.478 176.300 0.012 0.000 1.063 170 M CA 1.495 56.789 55.300 -0.011 0.000 1.119 170 M CB -1.254 31.347 32.600 0.002 0.000 1.377 170 M HN 0.288 nan 8.290 nan 0.000 0.415 171 E N 0.471 120.668 120.200 -0.006 0.000 2.028 171 E HA -0.201 3.036 4.350 -1.855 0.000 0.191 171 E C 1.304 177.901 176.600 -0.005 0.000 0.988 171 E CA 1.299 57.698 56.400 -0.002 0.000 0.799 171 E CB 0.209 29.904 29.700 -0.008 0.000 0.755 171 E HN 0.391 nan 8.360 nan 0.000 0.447 172 D N -0.072 120.307 120.400 -0.035 0.000 2.149 172 D HA -0.067 3.460 4.640 -1.855 0.000 0.201 172 D C 0.427 176.668 176.300 -0.098 0.000 0.972 172 D CA 0.705 54.666 54.000 -0.064 0.000 0.835 172 D CB 0.252 40.994 40.800 -0.096 0.000 0.966 172 D HN 0.091 nan 8.370 nan 0.000 0.476 173 L N 1.123 122.275 121.223 -0.118 0.000 2.470 173 L HA 0.135 3.362 4.340 -1.855 0.000 0.256 173 L C 0.320 177.115 176.870 -0.125 0.000 1.357 173 L CA -0.745 53.979 54.840 -0.193 0.000 0.902 173 L CB 0.682 42.492 42.059 -0.416 0.000 1.121 173 L HN -0.041 nan 8.230 nan 0.000 0.507 174 Y N 0.132 120.368 120.300 -0.106 0.000 2.333 174 Y HA -0.041 3.395 4.550 -1.856 0.000 0.290 174 Y C 1.145 177.008 175.900 -0.062 0.000 1.144 174 Y CA 1.356 59.413 58.100 -0.072 0.000 1.228 174 Y CB -0.296 38.132 38.460 -0.052 0.000 0.985 174 Y HN 0.579 nan 8.280 nan 0.000 0.542 175 D N 0.868 120.709 120.400 -0.932 0.000 2.460 175 D HA 0.057 3.584 4.640 -1.855 0.000 0.229 175 D C 0.251 176.351 176.300 -0.333 0.000 1.170 175 D CA -0.215 53.352 54.000 -0.722 0.000 0.827 175 D CB -0.463 39.819 40.800 -0.863 0.000 0.973 175 D HN 0.265 nan 8.370 nan 0.000 0.496 176 V N 0.841 120.607 119.914 -0.247 0.000 2.673 176 V HA -0.041 2.966 4.120 -1.855 0.000 0.303 176 V C 0.579 176.616 176.094 -0.095 0.000 1.046 176 V CA 0.560 62.773 62.300 -0.145 0.000 1.126 176 V CB 1.078 32.821 31.823 -0.133 0.000 0.934 176 V HN 0.087 nan 8.190 nan 0.000 0.487 177 D N 3.533 123.903 120.400 -0.049 0.000 2.338 177 D HA 0.121 3.648 4.640 -1.855 0.000 0.224 177 D C 0.055 176.336 176.300 -0.033 0.000 0.967 177 D CA 0.686 54.665 54.000 -0.034 0.000 0.896 177 D CB 0.255 41.049 40.800 -0.009 0.000 1.028 177 D HN 0.620 nan 8.370 nan 0.000 0.493 178 N N 0.400 119.085 118.700 -0.025 0.000 2.238 178 N HA 0.354 3.981 4.740 -1.855 0.000 0.302 178 N C -1.054 174.431 175.510 -0.043 0.000 1.072 178 N CA -0.380 52.644 53.050 -0.043 0.000 0.792 178 N CB 3.411 41.878 38.487 -0.034 0.000 1.425 178 N HN -0.244 nan 8.380 nan 0.000 0.478 179 V N 2.555 122.431 119.914 -0.064 0.000 2.407 179 V HA 0.424 3.431 4.120 -1.855 0.000 0.291 179 V C -0.290 175.756 176.094 -0.079 0.000 1.018 179 V CA -0.775 61.485 62.300 -0.067 0.000 0.842 179 V CB 1.594 33.373 31.823 -0.073 0.000 0.996 179 V HN 0.486 nan 8.190 nan 0.000 0.426 180 I N 5.703 126.229 120.570 -0.074 0.000 2.336 180 I HA 0.571 3.628 4.170 -1.855 0.000 0.292 180 I C -0.198 175.868 176.117 -0.086 0.000 0.991 180 I CA -0.599 60.655 61.300 -0.078 0.000 1.227 180 I CB 1.433 39.396 38.000 -0.061 0.000 1.366 180 I HN 0.261 nan 8.210 nan 0.000 0.466 181 V N 7.874 127.732 119.914 -0.094 0.000 2.577 181 V HA 0.404 3.411 4.120 -1.855 0.000 0.303 181 V C -2.303 173.733 176.094 -0.096 0.000 1.042 181 V CA -1.548 60.687 62.300 -0.108 0.000 0.872 181 V CB 2.406 34.152 31.823 -0.128 0.000 0.998 181 V HN 0.580 nan 8.190 nan 0.000 0.423 182 P HA 0.388 nan 4.420 nan 0.000 0.271 182 P C -0.931 176.329 177.300 -0.067 0.000 1.218 182 P CA -0.015 63.052 63.100 -0.054 0.000 0.780 182 P CB 1.282 32.973 31.700 -0.015 0.000 0.901 183 I N 1.390 121.927 120.570 -0.055 0.000 2.447 183 I HA 0.356 3.412 4.170 -1.855 0.000 0.287 183 I C 1.182 177.260 176.117 -0.065 0.000 1.023 183 I CA -0.459 60.799 61.300 -0.071 0.000 1.083 183 I CB 2.091 40.040 38.000 -0.084 0.000 1.245 183 I HN 0.417 nan 8.210 nan 0.000 0.434 184 G N 3.625 112.368 108.800 -0.094 0.000 2.548 184 G HA2 0.137 2.983 3.960 -1.855 0.000 0.221 184 G HA3 0.137 2.983 3.960 -1.855 0.000 0.221 184 G C 1.215 175.923 174.900 -0.320 0.000 1.796 184 G CA 0.674 45.684 45.100 -0.151 0.000 0.889 184 G HN 0.671 nan 8.290 nan 0.000 0.599 185 G N -0.765 107.638 108.800 -0.661 0.000 2.623 185 G HA2 0.370 3.216 3.960 -1.855 0.000 0.214 185 G HA3 0.370 3.216 3.960 -1.855 0.000 0.214 185 G C 1.172 175.718 174.900 -0.589 0.000 1.138 185 G CA 0.958 45.307 45.100 -1.252 0.000 0.794 185 G HN 1.823 nan 8.290 nan 0.000 0.535 186 G N -1.265 107.359 108.800 -0.293 0.000 2.168 186 G HA2 -0.098 2.749 3.960 -1.855 0.000 0.197 186 G HA3 -0.098 2.749 3.960 -1.855 0.000 0.197 186 G C 1.234 176.129 174.900 -0.008 0.000 0.997 186 G CA 0.590 45.633 45.100 -0.096 0.000 0.658 186 G HN 0.911 nan 8.290 nan 0.000 0.513 187 G N 0.514 109.348 108.800 0.056 0.000 2.402 187 G HA2 0.140 2.987 3.960 -1.855 0.000 0.216 187 G HA3 0.140 2.987 3.960 -1.855 0.000 0.216 187 G C 1.748 176.678 174.900 0.050 0.000 1.162 187 G CA 1.639 46.816 45.100 0.130 0.000 0.777 187 G HN 0.995 nan 8.290 nan 0.000 0.539 188 L N 0.627 121.838 121.223 -0.021 0.000 1.994 188 L HA 0.105 3.332 4.340 -1.855 0.000 0.208 188 L C 2.545 179.309 176.870 -0.176 0.000 1.071 188 L CA 1.607 56.306 54.840 -0.235 0.000 0.745 188 L CB -0.455 41.257 42.059 -0.578 0.000 0.892 188 L HN 0.246 nan 8.230 nan 0.000 0.431 189 I N -0.977 119.513 120.570 -0.133 0.000 2.439 189 I HA -0.190 2.867 4.170 -1.855 0.000 0.251 189 I C 2.355 178.432 176.117 -0.066 0.000 1.139 189 I CA 1.079 62.315 61.300 -0.107 0.000 1.438 189 I CB -0.146 37.793 38.000 -0.101 0.000 1.085 189 I HN 0.384 nan 8.210 nan 0.000 0.427 190 A N 0.547 123.345 122.820 -0.038 0.000 1.858 190 A HA -0.144 3.063 4.320 -1.855 0.000 0.216 190 A C 2.356 179.929 177.584 -0.018 0.000 1.190 190 A CA 1.791 53.819 52.037 -0.014 0.000 0.617 190 A CB -1.592 17.418 19.000 0.017 0.000 0.827 190 A HN 0.481 nan 8.150 nan 0.000 0.443 191 G N -0.109 108.680 108.800 -0.018 0.000 2.421 191 G HA2 -0.192 2.655 3.960 -1.855 0.000 0.216 191 G HA3 -0.192 2.655 3.960 -1.855 0.000 0.216 191 G C 1.547 176.428 174.900 -0.033 0.000 1.171 191 G CA 1.156 46.246 45.100 -0.016 0.000 0.775 191 G HN 0.473 nan 8.290 nan 0.000 0.543 192 I N 1.340 121.874 120.570 -0.059 0.000 2.202 192 I HA -0.153 2.904 4.170 -1.855 0.000 0.242 192 I C 3.320 179.407 176.117 -0.050 0.000 1.091 192 I CA 0.913 62.174 61.300 -0.065 0.000 1.368 192 I CB -0.259 37.684 38.000 -0.096 0.000 1.058 192 I HN 0.245 nan 8.210 nan 0.000 0.410 193 A N 1.146 123.937 122.820 -0.048 0.000 1.908 193 A HA -0.213 2.994 4.320 -1.855 0.000 0.218 193 A C 2.276 179.846 177.584 -0.024 0.000 1.181 193 A CA 1.731 53.746 52.037 -0.037 0.000 0.627 193 A CB -0.901 18.079 19.000 -0.033 0.000 0.818 193 A HN 0.405 nan 8.150 nan 0.000 0.445 194 I N -0.445 120.112 120.570 -0.021 0.000 2.252 194 I HA -0.251 2.805 4.170 -1.855 0.000 0.245 194 I C 2.945 179.054 176.117 -0.013 0.000 1.102 194 I CA 1.034 62.325 61.300 -0.015 0.000 1.385 194 I CB -0.307 37.685 38.000 -0.015 0.000 1.064 194 I HN 0.354 nan 8.210 nan 0.000 0.414 195 A N 0.990 123.800 122.820 -0.017 0.000 1.898 195 A HA -0.132 3.075 4.320 -1.855 0.000 0.216 195 A C 2.295 179.869 177.584 -0.016 0.000 1.181 195 A CA 1.280 53.307 52.037 -0.016 0.000 0.620 195 A CB -0.528 18.460 19.000 -0.019 0.000 0.819 195 A HN 0.283 nan 8.150 nan 0.000 0.442 196 I N -0.307 120.250 120.570 -0.023 0.000 2.202 196 I HA -0.148 2.909 4.170 -1.855 0.000 0.242 196 I C 2.045 178.154 176.117 -0.015 0.000 1.091 196 I CA 1.317 62.603 61.300 -0.024 0.000 1.368 196 I CB -0.865 37.114 38.000 -0.036 0.000 1.058 196 I HN 0.257 nan 8.210 nan 0.000 0.410 197 K N 0.552 120.946 120.400 -0.011 0.000 2.228 197 K HA 0.039 3.246 4.320 -1.855 0.000 0.202 197 K C 2.152 178.756 176.600 0.007 0.000 1.051 197 K CA 0.667 56.953 56.287 -0.002 0.000 0.960 197 K CB -0.225 32.277 32.500 0.004 0.000 0.743 197 K HN 0.183 nan 8.250 nan 0.000 0.458 198 S N 1.142 116.846 115.700 0.005 0.000 2.428 198 S HA 0.029 3.386 4.470 -1.855 0.000 0.230 198 S C 2.002 176.606 174.600 0.007 0.000 1.014 198 S CA 0.728 58.933 58.200 0.009 0.000 0.957 198 S CB -0.039 63.163 63.200 0.003 0.000 0.784 198 S HN 0.194 nan 8.310 nan 0.000 0.499 199 I N 0.566 121.138 120.570 0.004 0.000 2.499 199 I HA 0.099 3.155 4.170 -1.855 0.000 0.243 199 I C 0.695 176.818 176.117 0.011 0.000 1.085 199 I CA 0.452 61.756 61.300 0.007 0.000 1.422 199 I CB 0.182 38.185 38.000 0.005 0.000 1.165 199 I HN 0.142 nan 8.210 nan 0.000 0.440 200 N N 1.107 119.811 118.700 0.006 0.000 2.648 200 N HA 0.195 3.822 4.740 -1.855 0.000 0.261 200 N C -2.274 173.234 175.510 -0.003 0.000 1.138 200 N CA -1.840 51.213 53.050 0.006 0.000 0.804 200 N CB 1.497 39.990 38.487 0.010 0.000 1.237 200 N HN -0.101 nan 8.380 nan 0.000 0.532 201 P HA 0.001 nan 4.420 nan 0.000 0.237 201 P C 1.026 178.321 177.300 -0.009 0.000 1.178 201 P CA 0.757 63.855 63.100 -0.004 0.000 0.766 201 P CB -0.014 31.687 31.700 0.001 0.000 0.876 202 T N -3.098 111.450 114.554 -0.009 0.000 3.085 202 T HA 0.046 3.283 4.350 -1.855 0.000 0.263 202 T C 0.962 175.650 174.700 -0.019 0.000 1.127 202 T CA 0.075 62.169 62.100 -0.011 0.000 1.103 202 T CB -0.863 68.001 68.868 -0.007 0.000 0.921 202 T HN -0.012 nan 8.240 nan 0.000 0.510 203 I N 2.189 122.744 120.570 -0.025 0.000 2.556 203 I HA 0.157 3.214 4.170 -1.855 0.000 0.284 203 I C 0.515 176.605 176.117 -0.044 0.000 1.114 203 I CA -0.357 60.920 61.300 -0.037 0.000 1.418 203 I CB 0.667 38.642 38.000 -0.042 0.000 1.394 203 I HN 0.036 nan 8.210 nan 0.000 0.552 204 K N 5.395 125.759 120.400 -0.059 0.000 2.218 204 K HA 0.470 3.677 4.320 -1.855 0.000 0.276 204 K C -0.935 175.609 176.600 -0.093 0.000 1.022 204 K CA -0.516 55.718 56.287 -0.088 0.000 0.946 204 K CB 1.586 33.997 32.500 -0.148 0.000 1.000 204 K HN 0.308 nan 8.250 nan 0.000 0.468 205 V N 5.266 125.126 119.914 -0.091 0.000 2.407 205 V HA 0.398 3.405 4.120 -1.855 0.000 0.291 205 V C -0.297 175.731 176.094 -0.110 0.000 1.018 205 V CA -0.716 61.530 62.300 -0.091 0.000 0.842 205 V CB 1.066 32.847 31.823 -0.070 0.000 0.996 205 V HN 0.628 nan 8.190 nan 0.000 0.426 206 I N 3.640 124.136 120.570 -0.124 0.000 2.465 206 I HA 0.657 3.714 4.170 -1.855 0.000 0.291 206 I C 0.758 176.799 176.117 -0.127 0.000 1.014 206 I CA -0.445 60.772 61.300 -0.137 0.000 1.093 206 I CB 2.167 40.076 38.000 -0.152 0.000 1.267 206 I HN 0.691 nan 8.210 nan 0.000 0.431 207 G N 4.807 113.515 108.800 -0.154 0.000 2.412 207 G HA2 0.649 3.495 3.960 -1.855 0.000 0.318 207 G HA3 0.649 3.495 3.960 -1.855 0.000 0.318 207 G C -0.917 173.914 174.900 -0.115 0.000 1.146 207 G CA -0.336 44.677 45.100 -0.145 0.000 0.882 207 G HN 0.354 nan 8.290 nan 0.000 0.501 208 V N 0.998 120.860 119.914 -0.086 0.000 2.760 208 V HA 0.542 3.549 4.120 -1.855 0.000 0.309 208 V C -0.388 175.683 176.094 -0.038 0.000 1.077 208 V CA -0.728 61.538 62.300 -0.056 0.000 0.910 208 V CB 1.531 33.333 31.823 -0.035 0.000 1.008 208 V HN 0.852 nan 8.190 nan 0.000 0.424 209 Q N 1.569 121.355 119.800 -0.024 0.000 2.495 209 Q HA 0.781 4.008 4.340 -1.855 0.000 0.287 209 Q C -0.543 175.483 176.000 0.042 0.000 1.078 209 Q CA -0.906 54.907 55.803 0.016 0.000 0.793 209 Q CB 2.910 31.674 28.738 0.044 0.000 1.459 209 Q HN 0.936 nan 8.270 nan 0.000 0.422 210 A N 0.683 123.554 122.820 0.084 0.000 2.425 210 A HA 0.082 3.289 4.320 -1.855 0.000 0.249 210 A C 0.648 178.355 177.584 0.205 0.000 1.084 210 A CA 0.038 52.139 52.037 0.106 0.000 0.781 210 A CB 0.193 19.250 19.000 0.094 0.000 1.019 210 A HN 0.872 nan 8.150 nan 0.000 0.490 211 E N 1.337 121.634 120.200 0.162 0.000 2.160 211 E HA -0.216 3.021 4.350 -1.855 0.000 0.195 211 E C 1.043 177.840 176.600 0.328 0.000 0.991 211 E CA 1.564 58.102 56.400 0.230 0.000 0.810 211 E CB -0.058 29.712 29.700 0.118 0.000 0.742 211 E HN 0.729 nan 8.360 nan 0.000 0.466 212 N N -0.050 118.771 118.700 0.202 0.000 2.331 212 N HA -0.057 3.569 4.740 -1.855 0.000 0.180 212 N C -0.074 175.509 175.510 0.122 0.000 1.019 212 N CA 0.502 53.638 53.050 0.143 0.000 0.881 212 N CB 0.694 39.229 38.487 0.080 0.000 0.972 212 N HN -0.020 nan 8.380 nan 0.000 0.435 213 V N 1.629 121.618 119.914 0.126 0.000 2.671 213 V HA 0.237 3.243 4.120 -1.855 0.000 0.292 213 V C -1.793 174.357 176.094 0.093 0.000 1.115 213 V CA -0.705 61.642 62.300 0.079 0.000 0.918 213 V CB 1.109 32.948 31.823 0.027 0.000 1.036 213 V HN 0.517 nan 8.190 nan 0.000 0.445 214 H N 4.094 123.276 119.070 0.185 0.000 2.696 214 H HA 0.327 3.767 4.556 -1.860 0.000 0.221 214 H C 0.737 176.075 175.328 0.015 0.000 1.399 214 H CA -0.030 56.023 56.048 0.008 0.000 1.408 214 H CB 0.646 30.353 29.762 -0.092 0.000 1.853 214 H HN 0.662 nan 8.280 nan 0.000 0.546 215 G N 1.455 110.308 108.800 0.088 0.000 2.446 215 G HA2 -0.352 2.495 3.960 -1.855 0.000 0.217 215 G HA3 -0.352 2.495 3.960 -1.855 0.000 0.217 215 G C 1.388 176.316 174.900 0.046 0.000 1.168 215 G CA 1.222 46.360 45.100 0.063 0.000 0.771 215 G HN 0.432 nan 8.290 nan 0.000 0.551 216 M N 1.551 121.166 119.600 0.026 0.000 2.117 216 M HA 0.172 3.538 4.480 -1.855 0.000 0.262 216 M C 2.663 178.993 176.300 0.051 0.000 1.065 216 M CA 1.650 56.964 55.300 0.024 0.000 1.114 216 M CB -0.528 32.068 32.600 -0.006 0.000 1.361 216 M HN 0.236 nan 8.290 nan 0.000 0.408 217 A N -0.181 122.672 122.820 0.056 0.000 1.877 217 A HA 0.011 3.218 4.320 -1.855 0.000 0.216 217 A C 2.407 180.113 177.584 0.205 0.000 1.186 217 A CA 2.263 54.337 52.037 0.062 0.000 0.620 217 A CB -1.561 17.465 19.000 0.043 0.000 0.822 217 A HN 0.654 nan 8.150 nan 0.000 0.443 218 A N -0.459 122.499 122.820 0.230 0.000 1.908 218 A HA -0.120 3.087 4.320 -1.855 0.000 0.218 218 A C 2.462 180.128 177.584 0.136 0.000 1.181 218 A CA 2.289 54.455 52.037 0.215 0.000 0.627 218 A CB -0.960 18.153 19.000 0.189 0.000 0.818 218 A HN 0.482 nan 8.150 nan 0.000 0.445 219 S N -1.732 113.990 115.700 0.036 0.000 2.348 219 S HA -0.179 3.178 4.470 -1.855 0.000 0.221 219 S C 1.811 176.428 174.600 0.028 0.000 1.033 219 S CA 1.453 59.573 58.200 -0.134 0.000 1.010 219 S CB -0.669 62.272 63.200 -0.432 0.000 0.891 219 S HN 0.659 nan 8.310 nan 0.000 0.442 220 Y N 1.200 121.498 120.300 -0.002 0.000 2.040 220 Y HA -0.307 3.133 4.550 -1.850 0.000 0.275 220 Y C 1.934 177.751 175.900 -0.139 0.000 1.171 220 Y CA 1.816 59.883 58.100 -0.055 0.000 1.123 220 Y CB -0.570 37.653 38.460 -0.394 0.000 0.963 220 Y HN 0.320 nan 8.280 nan 0.000 0.493 221 Y N -1.545 118.915 120.300 0.267 0.000 2.583 221 Y HA -0.078 3.360 4.550 -1.854 0.000 0.293 221 Y C 2.139 178.079 175.900 0.067 0.000 1.157 221 Y CA 0.926 59.111 58.100 0.141 0.000 1.315 221 Y CB 0.015 38.563 38.460 0.147 0.000 1.021 221 Y HN 0.069 nan 8.280 nan 0.000 0.536 222 T N -2.012 112.643 114.554 0.169 0.000 3.015 222 T HA 0.174 3.411 4.350 -1.855 0.000 0.250 222 T C 1.724 176.469 174.700 0.074 0.000 1.057 222 T CA 0.766 62.928 62.100 0.104 0.000 1.066 222 T CB 0.118 69.031 68.868 0.076 0.000 0.959 222 T HN 0.474 nan 8.240 nan 0.000 0.488 223 G N 1.850 110.702 108.800 0.088 0.000 2.143 223 G HA2 -0.223 2.623 3.960 -1.855 0.000 0.249 223 G HA3 -0.223 2.623 3.960 -1.855 0.000 0.249 223 G C -0.089 174.907 174.900 0.161 0.000 0.981 223 G CA 0.432 45.607 45.100 0.125 0.000 0.665 223 G HN 0.583 nan 8.290 nan 0.000 0.528 224 E N -0.808 119.420 120.200 0.047 0.000 2.352 224 E HA 0.503 3.740 4.350 -1.855 0.000 0.280 224 E C 0.096 176.518 176.600 -0.296 0.000 0.930 224 E CA -1.148 55.223 56.400 -0.050 0.000 0.765 224 E CB 1.216 30.912 29.700 -0.006 0.000 1.219 224 E HN 0.182 nan 8.360 nan 0.000 0.434 225 I N 3.082 123.438 120.570 -0.357 0.000 2.742 225 I HA 0.032 3.089 4.170 -1.855 0.000 0.287 225 I C -0.271 175.747 176.117 -0.166 0.000 1.186 225 I CA 1.123 62.206 61.300 -0.362 0.000 1.417 225 I CB 0.381 38.262 38.000 -0.200 0.000 1.377 225 I HN 0.427 nan 8.210 nan 0.000 0.556 226 T N 3.767 118.238 114.554 -0.139 0.000 2.933 226 T HA 0.275 3.512 4.350 -1.855 0.000 0.305 226 T C -0.246 174.448 174.700 -0.009 0.000 1.092 226 T CA -0.636 61.437 62.100 -0.045 0.000 1.008 226 T CB 1.792 70.652 68.868 -0.012 0.000 1.102 226 T HN 0.414 nan 8.240 nan 0.000 0.469 227 T N 3.268 117.829 114.554 0.012 0.000 2.856 227 T HA 0.373 3.610 4.350 -1.855 0.000 0.292 227 T C -0.602 174.130 174.700 0.055 0.000 0.980 227 T CA -0.330 61.782 62.100 0.019 0.000 1.091 227 T CB 0.217 69.086 68.868 0.002 0.000 0.936 227 T HN 0.566 nan 8.240 nan 0.000 0.503 228 H N 2.841 121.870 119.070 -0.068 0.000 2.877 228 H HA 0.533 3.975 4.556 -1.857 0.000 0.347 228 H C -0.981 174.247 175.328 -0.165 0.000 1.042 228 H CA -0.734 55.234 56.048 -0.132 0.000 1.276 228 H CB 1.189 30.819 29.762 -0.221 0.000 1.681 228 H HN 0.615 nan 8.280 nan 0.000 0.521 229 R N 3.879 123.994 120.500 -0.641 0.000 2.585 229 R HA 0.175 3.402 4.340 -1.855 0.000 0.288 229 R C -0.433 175.603 176.300 -0.440 0.000 1.194 229 R CA -0.220 55.624 56.100 -0.426 0.000 1.006 229 R CB 1.152 31.347 30.300 -0.174 0.000 1.229 229 R HN 0.653 nan 8.270 nan 0.000 0.412 230 T N 0.661 114.995 114.554 -0.367 0.000 2.814 230 T HA 0.038 3.275 4.350 -1.855 0.000 0.254 230 T C 0.673 175.320 174.700 -0.087 0.000 1.037 230 T CA 1.356 63.350 62.100 -0.177 0.000 1.143 230 T CB 0.045 68.882 68.868 -0.051 0.000 0.866 230 T HN 0.599 nan 8.240 nan 0.000 0.431 231 T N -1.253 113.269 114.554 -0.053 0.000 2.658 231 T HA 0.513 3.750 4.350 -1.855 0.000 0.306 231 T C -0.734 173.962 174.700 -0.007 0.000 1.544 231 T CA -0.162 61.923 62.100 -0.024 0.000 0.991 231 T CB 0.600 69.464 68.868 -0.007 0.000 1.774 231 T HN 0.261 nan 8.240 nan 0.000 0.479 232 G N 0.211 109.013 108.800 0.003 0.000 2.616 232 G HA2 0.530 3.376 3.960 -1.855 0.000 0.268 232 G HA3 0.530 3.376 3.960 -1.855 0.000 0.268 232 G C -0.369 174.545 174.900 0.023 0.000 1.213 232 G CA 0.326 45.433 45.100 0.012 0.000 0.926 232 G HN 0.772 nan 8.290 nan 0.000 0.523 233 T N -0.996 113.573 114.554 0.026 0.000 2.883 233 T HA 0.337 3.574 4.350 -1.855 0.000 0.301 233 T C 1.448 176.167 174.700 0.033 0.000 1.158 233 T CA -0.730 61.391 62.100 0.034 0.000 1.007 233 T CB 1.278 70.172 68.868 0.043 0.000 1.186 233 T HN 0.234 nan 8.240 nan 0.000 0.499 234 L N 2.038 123.283 121.223 0.036 0.000 2.079 234 L HA 0.083 3.309 4.340 -1.855 0.000 0.210 234 L C 2.140 179.033 176.870 0.038 0.000 1.081 234 L CA 1.384 56.246 54.840 0.036 0.000 0.752 234 L CB -0.398 41.684 42.059 0.038 0.000 0.896 234 L HN 0.777 nan 8.230 nan 0.000 0.433 235 A N 0.757 123.602 122.820 0.041 0.000 3.029 235 A HA -0.019 3.188 4.320 -1.855 0.000 0.251 235 A C 1.327 178.934 177.584 0.037 0.000 1.749 235 A CA 0.002 52.065 52.037 0.043 0.000 1.386 235 A CB -0.748 18.279 19.000 0.044 0.000 1.043 235 A HN 0.514 nan 8.150 nan 0.000 0.638 236 D N 0.615 121.036 120.400 0.035 0.000 2.182 236 D HA -0.184 3.343 4.640 -1.855 0.000 0.201 236 D C 1.557 177.873 176.300 0.026 0.000 0.986 236 D CA 1.433 55.450 54.000 0.028 0.000 0.847 236 D CB -0.559 40.258 40.800 0.030 0.000 0.942 236 D HN 0.403 nan 8.370 nan 0.000 0.467 237 G N 0.161 108.983 108.800 0.037 0.000 2.462 237 G HA2 -0.222 2.625 3.960 -1.855 0.000 0.220 237 G HA3 -0.222 2.625 3.960 -1.855 0.000 0.220 237 G C 1.279 176.199 174.900 0.033 0.000 1.121 237 G CA 0.816 45.941 45.100 0.042 0.000 0.758 237 G HN 0.440 nan 8.290 nan 0.000 0.559 238 C N 0.902 120.217 119.300 0.025 0.000 2.563 238 C HA 0.259 3.606 4.460 -1.855 0.000 0.307 238 C C 0.498 175.481 174.990 -0.011 0.000 1.371 238 C CA -1.314 57.706 59.018 0.003 0.000 1.772 238 C CB -0.674 27.074 27.740 0.015 0.000 2.283 238 C HN 0.354 nan 8.230 nan 0.000 0.570 239 D N 2.044 122.435 120.400 -0.015 0.000 2.551 239 D HA 0.194 3.721 4.640 -1.855 0.000 0.223 239 D C -0.451 175.812 176.300 -0.062 0.000 1.144 239 D CA 0.605 54.591 54.000 -0.023 0.000 1.025 239 D CB 0.141 40.933 40.800 -0.014 0.000 1.085 239 D HN 0.193 nan 8.370 nan 0.000 0.506 240 V N 2.520 122.394 119.914 -0.066 0.000 2.482 240 V HA 0.144 3.150 4.120 -1.855 0.000 0.295 240 V C 1.283 177.343 176.094 -0.056 0.000 1.026 240 V CA -0.501 61.741 62.300 -0.096 0.000 0.856 240 V CB 1.492 33.216 31.823 -0.165 0.000 1.001 240 V HN 0.426 nan 8.190 nan 0.000 0.424 241 S N 3.747 119.422 115.700 -0.042 0.000 2.478 241 S HA 0.170 3.527 4.470 -1.855 0.000 0.222 241 S C 0.796 175.396 174.600 -0.000 0.000 1.008 241 S CA 0.130 58.319 58.200 -0.019 0.000 0.928 241 S CB 0.230 63.414 63.200 -0.026 0.000 0.781 241 S HN 0.669 nan 8.310 nan 0.000 0.518 242 R N 2.001 122.503 120.500 0.002 0.000 2.514 242 R HA 0.477 3.704 4.340 -1.855 0.000 0.296 242 R C -3.108 173.206 176.300 0.023 0.000 1.012 242 R CA -1.952 54.158 56.100 0.016 0.000 0.897 242 R CB 1.831 32.156 30.300 0.041 0.000 1.184 242 R HN 0.156 nan 8.270 nan 0.000 0.440 243 P HA 0.187 nan 4.420 nan 0.000 0.276 243 P C -0.200 177.186 177.300 0.144 0.000 1.261 243 P CA -0.264 62.833 63.100 -0.005 0.000 0.800 243 P CB 0.799 32.497 31.700 -0.003 0.000 1.066 244 G N 0.830 109.787 108.800 0.261 0.000 2.569 244 G HA2 -0.004 2.843 3.960 -1.855 0.000 0.249 244 G HA3 -0.004 2.843 3.960 -1.855 0.000 0.249 244 G C 0.923 175.967 174.900 0.240 0.000 1.216 244 G CA -0.447 44.872 45.100 0.365 0.000 0.845 244 G HN 0.456 nan 8.290 nan 0.000 0.568 245 N N 0.201 119.019 118.700 0.197 0.000 2.106 245 N HA -0.086 3.540 4.740 -1.855 0.000 0.188 245 N C 2.429 178.038 175.510 0.166 0.000 1.029 245 N CA 0.802 53.959 53.050 0.178 0.000 0.848 245 N CB -0.204 38.358 38.487 0.126 0.000 1.007 245 N HN 0.459 nan 8.380 nan 0.000 0.423 246 L N 0.950 122.252 121.223 0.133 0.000 2.056 246 L HA -0.122 3.105 4.340 -1.855 0.000 0.207 246 L C 2.588 179.514 176.870 0.094 0.000 1.078 246 L CA 1.533 56.429 54.840 0.093 0.000 0.749 246 L CB -1.149 40.959 42.059 0.080 0.000 0.901 246 L HN 0.311 nan 8.230 nan 0.000 0.433 247 T N -2.795 111.844 114.554 0.141 0.000 2.737 247 T HA -0.284 2.953 4.350 -1.855 0.000 0.265 247 T C 1.886 176.661 174.700 0.125 0.000 1.038 247 T CA 1.237 63.411 62.100 0.123 0.000 1.144 247 T CB -0.789 68.164 68.868 0.142 0.000 0.866 247 T HN 0.296 nan 8.240 nan 0.000 0.434 248 Y N 2.393 122.722 120.300 0.048 0.000 2.128 248 Y HA -0.097 3.336 4.550 -1.862 0.000 0.284 248 Y C 2.533 178.453 175.900 0.033 0.000 1.154 248 Y CA 1.720 59.845 58.100 0.041 0.000 1.149 248 Y CB -0.692 37.794 38.460 0.044 0.000 0.976 248 Y HN 0.419 nan 8.280 nan 0.000 0.505 249 E N 0.060 120.160 120.200 -0.166 0.000 2.049 249 E HA -0.251 2.986 4.350 -1.855 0.000 0.198 249 E C 2.187 178.674 176.600 -0.189 0.000 1.007 249 E CA 2.199 58.453 56.400 -0.243 0.000 0.809 249 E CB -0.415 29.234 29.700 -0.084 0.000 0.749 249 E HN 0.619 nan 8.360 nan 0.000 0.450 250 I N 0.281 120.798 120.570 -0.088 0.000 2.179 250 I HA -0.267 2.790 4.170 -1.855 0.000 0.242 250 I C 2.445 178.529 176.117 -0.055 0.000 1.088 250 I CA 0.736 62.001 61.300 -0.059 0.000 1.357 250 I CB -0.193 37.794 38.000 -0.021 0.000 1.051 250 I HN 0.072 nan 8.210 nan 0.000 0.409 251 V N 1.846 121.737 119.914 -0.039 0.000 2.343 251 V HA -0.269 2.737 4.120 -1.855 0.000 0.247 251 V C 2.629 178.749 176.094 0.044 0.000 1.051 251 V CA 2.301 64.612 62.300 0.018 0.000 1.036 251 V CB -0.888 30.981 31.823 0.077 0.000 0.654 251 V HN 0.534 nan 8.190 nan 0.000 0.451 252 R N 0.462 120.891 120.500 -0.118 0.000 2.237 252 R HA -0.157 3.070 4.340 -1.855 0.000 0.219 252 R C 1.894 178.102 176.300 -0.153 0.000 1.080 252 R CA 1.729 57.703 56.100 -0.209 0.000 0.995 252 R CB -0.234 29.751 30.300 -0.524 0.000 0.875 252 R HN 0.498 nan 8.270 nan 0.000 0.462 253 E N 1.337 121.476 120.200 -0.101 0.000 2.102 253 E HA 0.055 3.292 4.350 -1.855 0.000 0.190 253 E C 1.695 178.299 176.600 0.008 0.000 0.971 253 E CA 0.923 57.301 56.400 -0.035 0.000 0.821 253 E CB 0.141 29.834 29.700 -0.010 0.000 0.777 253 E HN 0.425 nan 8.360 nan 0.000 0.460 254 L N -0.363 120.867 121.223 0.012 0.000 2.701 254 L HA 0.309 3.535 4.340 -1.855 0.000 0.238 254 L C -0.102 176.778 176.870 0.018 0.000 1.106 254 L CA -0.228 54.622 54.840 0.017 0.000 0.898 254 L CB 1.180 43.242 42.059 0.005 0.000 1.188 254 L HN -0.148 nan 8.230 nan 0.000 0.508 255 V N 0.850 120.792 119.914 0.047 0.000 2.385 255 V HA 0.047 3.054 4.120 -1.855 0.000 0.269 255 V C 0.403 176.542 176.094 0.074 0.000 1.043 255 V CA -0.099 62.216 62.300 0.025 0.000 0.906 255 V CB 1.397 33.210 31.823 -0.017 0.000 0.995 255 V HN 0.172 nan 8.190 nan 0.000 0.467 256 D N 2.548 122.952 120.400 0.006 0.000 2.144 256 D HA -0.019 3.508 4.640 -1.855 0.000 0.200 256 D C 0.402 176.743 176.300 0.069 0.000 0.978 256 D CA 1.425 55.442 54.000 0.028 0.000 0.833 256 D CB 0.260 41.030 40.800 -0.050 0.000 0.961 256 D HN 0.706 nan 8.370 nan 0.000 0.470 257 D N -2.067 118.302 120.400 -0.052 0.000 2.671 257 D HA 0.381 3.908 4.640 -1.855 0.000 0.273 257 D C -1.775 174.331 176.300 -0.322 0.000 1.264 257 D CA -0.649 53.290 54.000 -0.102 0.000 0.788 257 D CB 1.439 42.255 40.800 0.027 0.000 1.324 257 D HN -0.210 nan 8.370 nan 0.000 0.424 258 I N 1.475 121.839 120.570 -0.343 0.000 2.534 258 I HA 0.463 3.520 4.170 -1.855 0.000 0.288 258 I C -0.413 175.679 176.117 -0.042 0.000 1.077 258 I CA -1.132 60.006 61.300 -0.271 0.000 1.051 258 I CB 1.808 39.529 38.000 -0.465 0.000 1.234 258 I HN 0.261 nan 8.210 nan 0.000 0.425 259 V N 4.594 124.478 119.914 -0.051 0.000 2.769 259 V HA 0.679 3.686 4.120 -1.855 0.000 0.312 259 V C -0.574 175.485 176.094 -0.058 0.000 1.058 259 V CA -0.796 61.486 62.300 -0.030 0.000 0.952 259 V CB 2.065 33.881 31.823 -0.012 0.000 1.019 259 V HN 0.544 nan 8.190 nan 0.000 0.445 260 L N 3.636 124.812 121.223 -0.078 0.000 2.334 260 L HA 0.871 4.098 4.340 -1.855 0.000 0.276 260 L C -0.407 176.441 176.870 -0.037 0.000 1.014 260 L CA -0.950 53.836 54.840 -0.090 0.000 0.815 260 L CB 1.934 43.874 42.059 -0.198 0.000 1.268 260 L HN 0.786 nan 8.230 nan 0.000 0.428 261 V N -0.951 118.961 119.914 -0.004 0.000 2.823 261 V HA 0.715 3.722 4.120 -1.855 0.000 0.312 261 V C 0.100 176.214 176.094 0.034 0.000 1.072 261 V CA -0.666 61.644 62.300 0.017 0.000 0.937 261 V CB 1.573 33.412 31.823 0.026 0.000 1.013 261 V HN 0.853 nan 8.190 nan 0.000 0.430 262 S N 1.811 117.532 115.700 0.034 0.000 2.645 262 S HA 0.382 3.739 4.470 -1.855 0.000 0.266 262 S C 0.750 175.376 174.600 0.044 0.000 1.258 262 S CA -0.254 57.971 58.200 0.042 0.000 0.990 262 S CB 1.118 64.338 63.200 0.035 0.000 0.967 262 S HN 0.805 nan 8.310 nan 0.000 0.556 263 E N 0.887 121.113 120.200 0.045 0.000 2.110 263 E HA -0.137 3.100 4.350 -1.855 0.000 0.193 263 E C 1.349 177.972 176.600 0.039 0.000 0.988 263 E CA 1.241 57.666 56.400 0.042 0.000 0.804 263 E CB -0.546 29.177 29.700 0.038 0.000 0.745 263 E HN 0.683 nan 8.360 nan 0.000 0.458 264 D N 0.929 121.350 120.400 0.035 0.000 2.097 264 D HA -0.130 3.397 4.640 -1.855 0.000 0.195 264 D C 1.868 178.192 176.300 0.040 0.000 0.989 264 D CA 0.964 54.984 54.000 0.033 0.000 0.827 264 D CB -0.125 40.692 40.800 0.028 0.000 0.966 264 D HN 0.301 nan 8.370 nan 0.000 0.456 265 E N -0.068 120.158 120.200 0.043 0.000 2.077 265 E HA -0.124 3.112 4.350 -1.855 0.000 0.193 265 E C 2.313 178.952 176.600 0.065 0.000 0.989 265 E CA 0.524 56.956 56.400 0.053 0.000 0.800 265 E CB -0.037 29.692 29.700 0.047 0.000 0.746 265 E HN 0.309 nan 8.360 nan 0.000 0.452 266 I N 0.654 121.259 120.570 0.058 0.000 2.179 266 I HA -0.290 2.766 4.170 -1.855 0.000 0.242 266 I C 2.712 178.868 176.117 0.065 0.000 1.088 266 I CA 1.089 62.427 61.300 0.063 0.000 1.357 266 I CB -0.227 37.805 38.000 0.053 0.000 1.051 266 I HN 0.027 nan 8.210 nan 0.000 0.409 267 R N 1.029 121.560 120.500 0.053 0.000 2.080 267 R HA -0.194 3.032 4.340 -1.855 0.000 0.236 267 R C 2.195 178.527 176.300 0.053 0.000 1.137 267 R CA 1.929 58.057 56.100 0.047 0.000 0.943 267 R CB -0.188 30.134 30.300 0.036 0.000 0.846 267 R HN 0.350 nan 8.270 nan 0.000 0.431 268 N N 0.079 118.813 118.700 0.057 0.000 2.137 268 N HA -0.183 3.444 4.740 -1.855 0.000 0.190 268 N C 1.728 177.296 175.510 0.096 0.000 1.017 268 N CA 1.697 54.784 53.050 0.062 0.000 0.859 268 N CB -0.489 38.036 38.487 0.063 0.000 1.002 268 N HN 0.186 nan 8.380 nan 0.000 0.428 269 S N 0.361 116.140 115.700 0.132 0.000 2.368 269 S HA 0.014 3.371 4.470 -1.855 0.000 0.224 269 S C 1.954 176.671 174.600 0.195 0.000 1.029 269 S CA 0.683 59.013 58.200 0.218 0.000 0.988 269 S CB -0.046 63.275 63.200 0.202 0.000 0.838 269 S HN 0.187 nan 8.310 nan 0.000 0.462 270 M N 0.651 120.322 119.600 0.120 0.000 2.080 270 M HA -0.075 3.292 4.480 -1.855 0.000 0.260 270 M C 2.112 178.454 176.300 0.070 0.000 1.068 270 M CA 1.674 57.028 55.300 0.091 0.000 1.109 270 M CB -0.614 32.024 32.600 0.062 0.000 1.342 270 M HN 0.352 nan 8.290 nan 0.000 0.405 271 I N 0.093 120.690 120.570 0.046 0.000 2.226 271 I HA -0.275 2.781 4.170 -1.855 0.000 0.245 271 I C 2.712 178.804 176.117 -0.041 0.000 1.100 271 I CA 1.276 62.577 61.300 0.001 0.000 1.374 271 I CB -0.542 37.453 38.000 -0.008 0.000 1.057 271 I HN 0.277 nan 8.210 nan 0.000 0.413 272 A N 0.777 123.580 122.820 -0.028 0.000 1.873 272 A HA -0.137 3.070 4.320 -1.855 0.000 0.215 272 A C 2.284 179.869 177.584 0.002 0.000 1.186 272 A CA 1.289 53.225 52.037 -0.168 0.000 0.616 272 A CB -0.811 18.125 19.000 -0.105 0.000 0.823 272 A HN 0.356 nan 8.150 nan 0.000 0.442 273 L N -0.724 120.631 121.223 0.221 0.000 2.046 273 L HA -0.188 3.039 4.340 -1.855 0.000 0.208 273 L C 2.422 179.356 176.870 0.106 0.000 1.077 273 L CA 1.362 56.351 54.840 0.248 0.000 0.747 273 L CB -0.434 41.752 42.059 0.212 0.000 0.896 273 L HN 0.400 nan 8.230 nan 0.000 0.432 274 I N -1.312 119.286 120.570 0.046 0.000 2.339 274 I HA -0.208 2.849 4.170 -1.855 0.000 0.245 274 I C 2.512 178.616 176.117 -0.023 0.000 1.096 274 I CA 1.021 62.326 61.300 0.009 0.000 1.408 274 I CB -0.241 37.761 38.000 0.004 0.000 1.092 274 I HN 0.204 nan 8.210 nan 0.000 0.423 275 Q N 0.178 119.943 119.800 -0.058 0.000 2.096 275 Q HA -0.018 3.209 4.340 -1.855 0.000 0.197 275 Q C 2.182 178.106 176.000 -0.127 0.000 0.964 275 Q CA 0.877 56.626 55.803 -0.091 0.000 0.838 275 Q CB 0.118 28.788 28.738 -0.113 0.000 0.906 275 Q HN 0.313 nan 8.270 nan 0.000 0.444 276 R N -0.288 120.088 120.500 -0.208 0.000 2.237 276 R HA 0.118 3.344 4.340 -1.855 0.000 0.195 276 R C 0.615 176.879 176.300 -0.060 0.000 0.956 276 R CA 0.621 56.567 56.100 -0.257 0.000 1.029 276 R CB 0.027 29.863 30.300 -0.773 0.000 0.972 276 R HN 0.223 nan 8.270 nan 0.000 0.493 277 N N 0.159 118.875 118.700 0.025 0.000 2.171 277 N HA 0.009 3.636 4.740 -1.855 0.000 0.212 277 N C -0.492 175.064 175.510 0.077 0.000 1.184 277 N CA -0.071 53.055 53.050 0.126 0.000 0.888 277 N CB 0.444 39.097 38.487 0.276 0.000 1.038 277 N HN -0.221 nan 8.380 nan 0.000 0.517 278 K N -0.270 120.145 120.400 0.025 0.000 3.069 278 K HA -0.130 3.077 4.320 -1.855 0.000 0.267 278 K C -0.898 175.680 176.600 -0.036 0.000 1.082 278 K CA 0.713 56.997 56.287 -0.006 0.000 0.782 278 K CB -2.713 29.783 32.500 -0.007 0.000 1.230 278 K HN 0.237 nan 8.250 nan 0.000 0.488 279 V N -2.244 117.654 119.914 -0.025 0.000 2.604 279 V HA 0.614 3.620 4.120 -1.855 0.000 0.305 279 V C 0.712 176.784 176.094 -0.036 0.000 1.043 279 V CA -1.191 61.056 62.300 -0.087 0.000 0.888 279 V CB 2.520 34.252 31.823 -0.152 0.000 0.995 279 V HN 0.148 nan 8.190 nan 0.000 0.429 280 I N 3.581 124.119 120.570 -0.053 0.000 2.352 280 I HA 0.479 3.536 4.170 -1.855 0.000 0.290 280 I C 0.479 176.598 176.117 0.003 0.000 1.036 280 I CA 0.461 61.751 61.300 -0.018 0.000 1.336 280 I CB 1.431 39.418 38.000 -0.021 0.000 1.407 280 I HN 0.905 nan 8.210 nan 0.000 0.497 281 T N 5.712 120.283 114.554 0.029 0.000 2.893 281 T HA 0.332 3.569 4.350 -1.855 0.000 0.293 281 T C -0.405 174.324 174.700 0.047 0.000 1.027 281 T CA -0.751 61.379 62.100 0.050 0.000 0.988 281 T CB 1.223 70.134 68.868 0.071 0.000 1.043 281 T HN 0.730 nan 8.240 nan 0.000 0.461 282 E N 2.604 122.835 120.200 0.052 0.000 2.351 282 E HA 0.476 3.712 4.350 -1.855 0.000 0.255 282 E C 1.409 178.042 176.600 0.055 0.000 1.188 282 E CA -0.473 55.956 56.400 0.049 0.000 0.940 282 E CB 0.297 30.026 29.700 0.048 0.000 1.094 282 E HN 0.653 nan 8.360 nan 0.000 0.474 283 G N 0.677 109.507 108.800 0.050 0.000 2.446 283 G HA2 -0.330 2.517 3.960 -1.855 0.000 0.217 283 G HA3 -0.330 2.517 3.960 -1.855 0.000 0.217 283 G C 1.522 176.455 174.900 0.056 0.000 1.168 283 G CA 1.086 46.217 45.100 0.051 0.000 0.771 283 G HN 0.640 nan 8.290 nan 0.000 0.551 284 A N 0.711 123.567 122.820 0.059 0.000 1.972 284 A HA 0.186 3.393 4.320 -1.855 0.000 0.219 284 A C 2.653 180.280 177.584 0.072 0.000 1.169 284 A CA 1.947 54.023 52.037 0.065 0.000 0.635 284 A CB -0.877 18.170 19.000 0.079 0.000 0.810 284 A HN 0.571 nan 8.150 nan 0.000 0.446 285 G N -1.093 107.755 108.800 0.081 0.000 2.509 285 G HA2 0.146 2.992 3.960 -1.855 0.000 0.218 285 G HA3 0.146 2.992 3.960 -1.855 0.000 0.218 285 G C 1.335 176.270 174.900 0.059 0.000 1.124 285 G CA 1.021 46.171 45.100 0.083 0.000 0.776 285 G HN 0.766 nan 8.290 nan 0.000 0.547 286 A N -0.064 122.791 122.820 0.058 0.000 2.195 286 A HA 0.422 3.628 4.320 -1.855 0.000 0.210 286 A C 2.181 179.793 177.584 0.046 0.000 1.165 286 A CA -0.010 52.062 52.037 0.058 0.000 0.806 286 A CB -0.091 18.955 19.000 0.077 0.000 0.847 286 A HN 0.312 nan 8.150 nan 0.000 0.482 287 L N -0.525 120.720 121.223 0.037 0.000 2.013 287 L HA -0.272 2.955 4.340 -1.855 0.000 0.212 287 L C 3.088 179.966 176.870 0.013 0.000 1.073 287 L CA 1.499 56.356 54.840 0.028 0.000 0.753 287 L CB -0.423 41.649 42.059 0.020 0.000 0.890 287 L HN 0.458 nan 8.230 nan 0.000 0.432 288 A N -1.429 121.384 122.820 -0.011 0.000 1.933 288 A HA -0.232 2.975 4.320 -1.855 0.000 0.218 288 A C 2.335 179.903 177.584 -0.027 0.000 1.175 288 A CA 1.793 53.811 52.037 -0.031 0.000 0.628 288 A CB -1.147 17.818 19.000 -0.059 0.000 0.814 288 A HN 0.566 nan 8.150 nan 0.000 0.444 289 C N -1.132 118.141 119.300 -0.045 0.000 2.435 289 C HA 0.138 3.485 4.460 -1.855 0.000 0.279 289 C C 3.268 178.347 174.990 0.148 0.000 1.321 289 C CA 0.542 59.539 59.018 -0.035 0.000 1.752 289 C CB -1.231 26.392 27.740 -0.195 0.000 1.959 289 C HN 0.698 nan 8.230 nan 0.000 0.500 290 A N 0.492 123.377 122.820 0.109 0.000 1.902 290 A HA 0.041 3.248 4.320 -1.855 0.000 0.217 290 A C 2.355 179.991 177.584 0.087 0.000 1.181 290 A CA 2.007 54.112 52.037 0.112 0.000 0.623 290 A CB -0.792 18.255 19.000 0.079 0.000 0.818 290 A HN 0.559 nan 8.150 nan 0.000 0.443 291 A N -0.333 122.521 122.820 0.057 0.000 1.930 291 A HA 0.002 3.209 4.320 -1.855 0.000 0.217 291 A C 2.159 179.776 177.584 0.056 0.000 1.175 291 A CA 1.412 53.474 52.037 0.041 0.000 0.627 291 A CB -0.559 18.452 19.000 0.017 0.000 0.815 291 A HN 0.466 nan 8.150 nan 0.000 0.443 292 L N -0.757 120.511 121.223 0.075 0.000 2.046 292 L HA -0.150 3.077 4.340 -1.855 0.000 0.208 292 L C 2.376 179.307 176.870 0.102 0.000 1.077 292 L CA 1.093 55.988 54.840 0.093 0.000 0.747 292 L CB -0.430 41.703 42.059 0.123 0.000 0.896 292 L HN 0.351 nan 8.230 nan 0.000 0.432 293 L N -0.660 120.646 121.223 0.138 0.000 2.395 293 L HA -0.079 3.148 4.340 -1.855 0.000 0.218 293 L C 2.626 179.526 176.870 0.051 0.000 1.130 293 L CA 0.830 55.726 54.840 0.094 0.000 0.826 293 L CB -0.398 41.740 42.059 0.133 0.000 0.941 293 L HN 0.353 nan 8.230 nan 0.000 0.451 294 S N -0.779 114.953 115.700 0.053 0.000 2.481 294 S HA 0.031 3.388 4.470 -1.855 0.000 0.231 294 S C 1.722 176.333 174.600 0.017 0.000 0.996 294 S CA 0.621 58.841 58.200 0.033 0.000 0.942 294 S CB 0.143 63.362 63.200 0.031 0.000 0.768 294 S HN 0.529 nan 8.310 nan 0.000 0.520 295 G N 1.583 110.393 108.800 0.017 0.000 2.225 295 G HA2 -0.304 2.543 3.960 -1.855 0.000 0.254 295 G HA3 -0.304 2.543 3.960 -1.855 0.000 0.254 295 G C 0.763 175.666 174.900 0.005 0.000 0.988 295 G CA 0.407 45.509 45.100 0.004 0.000 0.625 295 G HN 0.559 nan 8.290 nan 0.000 0.527 296 K N -0.188 120.221 120.400 0.015 0.000 2.504 296 K HA 0.343 3.550 4.320 -1.855 0.000 0.195 296 K C 1.504 178.129 176.600 0.042 0.000 1.036 296 K CA 0.671 56.968 56.287 0.017 0.000 0.984 296 K CB 0.004 32.512 32.500 0.014 0.000 0.788 296 K HN 0.481 nan 8.250 nan 0.000 0.488 297 L N -0.006 121.250 121.223 0.055 0.000 3.122 297 L HA 0.126 3.353 4.340 -1.855 0.000 0.274 297 L C 0.327 177.229 176.870 0.053 0.000 1.222 297 L CA -0.257 54.653 54.840 0.116 0.000 1.028 297 L CB 0.474 42.609 42.059 0.127 0.000 1.386 297 L HN -0.067 nan 8.230 nan 0.000 0.578 298 D N 0.577 120.973 120.400 -0.007 0.000 2.182 298 D HA -0.172 3.355 4.640 -1.855 0.000 0.201 298 D C 2.224 178.480 176.300 -0.073 0.000 0.986 298 D CA 1.748 55.730 54.000 -0.031 0.000 0.847 298 D CB 0.160 40.939 40.800 -0.036 0.000 0.942 298 D HN 0.327 nan 8.370 nan 0.000 0.467 299 S N -1.452 114.147 115.700 -0.168 0.000 2.607 299 S HA -0.052 3.305 4.470 -1.855 0.000 0.224 299 S C 1.207 175.619 174.600 -0.313 0.000 0.969 299 S CA 0.475 58.520 58.200 -0.259 0.000 0.927 299 S CB -0.350 62.644 63.200 -0.343 0.000 0.772 299 S HN 0.403 nan 8.310 nan 0.000 0.533 300 H N 0.238 119.305 119.070 -0.005 0.000 2.885 300 H HA 0.434 3.879 4.556 -1.852 0.000 0.260 300 H C 1.680 177.004 175.328 -0.006 0.000 0.985 300 H CA 0.605 56.650 56.048 -0.005 0.000 1.210 300 H CB 0.464 30.224 29.762 -0.005 0.000 1.466 300 H HN 0.586 nan 8.280 nan 0.000 0.493 301 I N -2.275 118.349 120.570 0.090 0.000 4.456 301 I HA 0.219 3.276 4.170 -1.855 0.000 0.329 301 I C -0.220 175.910 176.117 0.020 0.000 1.313 301 I CA -0.151 61.183 61.300 0.056 0.000 1.205 301 I CB 0.401 38.431 38.000 0.051 0.000 1.179 301 I HN -0.093 nan 8.210 nan 0.000 0.419 302 Q N 3.221 123.025 119.800 0.006 0.000 2.296 302 Q HA 0.212 3.439 4.340 -1.855 0.000 0.262 302 Q C -0.262 175.736 176.000 -0.004 0.000 0.981 302 Q CA -0.143 55.656 55.803 -0.008 0.000 0.905 302 Q CB 0.399 29.126 28.738 -0.018 0.000 1.186 302 Q HN 0.330 nan 8.270 nan 0.000 0.399 303 N N 1.384 120.080 118.700 -0.007 0.000 2.741 303 N HA -0.160 3.467 4.740 -1.855 0.000 0.251 303 N C -1.022 174.492 175.510 0.007 0.000 1.112 303 N CA 1.044 54.093 53.050 -0.002 0.000 0.750 303 N CB -0.613 37.872 38.487 -0.004 0.000 1.119 303 N HN 0.526 nan 8.380 nan 0.000 0.561 304 R N 0.601 121.109 120.500 0.014 0.000 2.939 304 R HA 0.490 3.717 4.340 -1.855 0.000 0.254 304 R C 0.399 176.728 176.300 0.049 0.000 1.123 304 R CA -0.641 55.475 56.100 0.027 0.000 1.020 304 R CB 1.155 31.475 30.300 0.033 0.000 1.206 304 R HN 0.026 nan 8.270 nan 0.000 0.491 305 K N 1.111 121.555 120.400 0.073 0.000 2.263 305 K HA 0.402 3.608 4.320 -1.855 0.000 0.272 305 K C -0.752 175.933 176.600 0.142 0.000 1.033 305 K CA -0.238 56.154 56.287 0.175 0.000 0.884 305 K CB 1.614 34.217 32.500 0.172 0.000 1.107 305 K HN 0.387 nan 8.250 nan 0.000 0.460 306 T N 1.681 116.341 114.554 0.177 0.000 2.841 306 T HA 0.249 3.486 4.350 -1.855 0.000 0.285 306 T C -0.462 174.324 174.700 0.143 0.000 0.991 306 T CA -0.645 61.515 62.100 0.101 0.000 0.966 306 T CB 1.632 70.524 68.868 0.040 0.000 0.962 306 T HN 0.133 nan 8.240 nan 0.000 0.438 307 V N 2.985 122.943 119.914 0.073 0.000 2.394 307 V HA 0.558 3.565 4.120 -1.855 0.000 0.282 307 V C 0.314 176.386 176.094 -0.035 0.000 1.031 307 V CA -0.525 61.797 62.300 0.038 0.000 0.881 307 V CB 1.622 33.433 31.823 -0.019 0.000 0.982 307 V HN 0.912 nan 8.190 nan 0.000 0.451 308 S N 5.998 121.654 115.700 -0.073 0.000 2.433 308 S HA 0.539 3.896 4.470 -1.855 0.000 0.310 308 S C -0.389 174.141 174.600 -0.115 0.000 1.097 308 S CA -0.779 57.353 58.200 -0.112 0.000 1.103 308 S CB 0.357 63.449 63.200 -0.181 0.000 0.992 308 S HN 0.468 nan 8.310 nan 0.000 0.469 309 I N 6.084 126.597 120.570 -0.094 0.000 2.421 309 I HA 0.177 3.233 4.170 -1.855 0.000 0.291 309 I C 0.091 176.187 176.117 -0.035 0.000 1.089 309 I CA -0.450 60.804 61.300 -0.077 0.000 1.354 309 I CB 0.147 38.086 38.000 -0.102 0.000 1.413 309 I HN 0.539 nan 8.210 nan 0.000 0.513 310 I N 6.840 127.417 120.570 0.012 0.000 2.243 310 I HA 0.037 3.094 4.170 -1.855 0.000 0.297 310 I C 1.716 177.914 176.117 0.135 0.000 1.161 310 I CA 0.130 61.486 61.300 0.093 0.000 1.298 310 I CB -0.350 37.777 38.000 0.211 0.000 1.475 310 I HN 0.580 nan 8.210 nan 0.000 0.561 311 S N 3.358 119.137 115.700 0.132 0.000 2.402 311 S HA 0.091 3.448 4.470 -1.855 0.000 0.229 311 S C 0.977 175.761 174.600 0.307 0.000 1.021 311 S CA 0.437 58.788 58.200 0.253 0.000 0.974 311 S CB 0.101 63.461 63.200 0.267 0.000 0.800 311 S HN 0.648 nan 8.310 nan 0.000 0.484 312 G N -1.480 107.432 108.800 0.188 0.000 2.698 312 G HA2 0.531 3.378 3.960 -1.855 0.000 0.293 312 G HA3 0.531 3.378 3.960 -1.855 0.000 0.293 312 G C -0.235 174.719 174.900 0.091 0.000 1.437 312 G CA -0.296 44.881 45.100 0.129 0.000 0.852 312 G HN 0.443 nan 8.290 nan 0.000 0.499 313 G N -0.286 108.552 108.800 0.064 0.000 4.110 313 G HA2 0.201 3.048 3.960 -1.855 0.000 0.292 313 G HA3 0.201 3.048 3.960 -1.855 0.000 0.292 313 G C -0.128 174.791 174.900 0.032 0.000 1.020 313 G CA -0.335 44.791 45.100 0.042 0.000 0.808 313 G HN 0.360 nan 8.290 nan 0.000 0.474 314 N N 1.627 120.349 118.700 0.036 0.000 2.719 314 N HA 0.369 3.996 4.740 -1.855 0.000 0.243 314 N C -1.078 174.449 175.510 0.029 0.000 1.104 314 N CA 0.046 53.114 53.050 0.030 0.000 0.981 314 N CB 1.344 39.850 38.487 0.031 0.000 1.290 314 N HN 0.397 nan 8.380 nan 0.000 0.513 315 I N 0.005 120.589 120.570 0.023 0.000 2.692 315 I HA 0.217 3.274 4.170 -1.855 0.000 0.293 315 I C -1.108 175.018 176.117 0.015 0.000 1.200 315 I CA -0.779 60.534 61.300 0.021 0.000 1.036 315 I CB 2.069 40.084 38.000 0.024 0.000 1.258 315 I HN 0.011 nan 8.210 nan 0.000 0.421 316 D N 6.142 126.550 120.400 0.013 0.000 2.458 316 D HA 0.028 3.555 4.640 -1.855 0.000 0.243 316 D C 0.996 177.300 176.300 0.006 0.000 1.146 316 D CA 0.083 54.087 54.000 0.008 0.000 0.877 316 D CB 1.623 42.428 40.800 0.007 0.000 1.176 316 D HN 0.500 nan 8.370 nan 0.000 0.461 317 L N 3.650 124.875 121.223 0.002 0.000 2.129 317 L HA -0.268 2.959 4.340 -1.855 0.000 0.212 317 L C 2.242 179.113 176.870 0.001 0.000 1.087 317 L CA 1.963 56.803 54.840 0.000 0.000 0.757 317 L CB -0.670 41.387 42.059 -0.003 0.000 0.896 317 L HN 0.499 nan 8.230 nan 0.000 0.434 318 S N -0.997 114.704 115.700 0.002 0.000 2.383 318 S HA -0.286 3.071 4.470 -1.855 0.000 0.229 318 S C 2.240 176.843 174.600 0.005 0.000 1.030 318 S CA 1.351 59.553 58.200 0.002 0.000 1.002 318 S CB -0.649 62.552 63.200 0.002 0.000 0.829 318 S HN 0.595 nan 8.310 nan 0.000 0.467 319 R N 0.487 120.991 120.500 0.007 0.000 2.093 319 R HA 0.091 3.318 4.340 -1.855 0.000 0.224 319 R C 2.176 178.483 176.300 0.011 0.000 1.101 319 R CA 1.070 57.176 56.100 0.011 0.000 0.979 319 R CB -0.438 29.870 30.300 0.014 0.000 0.877 319 R HN 0.375 nan 8.270 nan 0.000 0.441 320 V N 0.530 120.451 119.914 0.010 0.000 2.392 320 V HA -0.271 2.736 4.120 -1.855 0.000 0.249 320 V C 2.113 178.211 176.094 0.006 0.000 1.059 320 V CA 2.154 64.460 62.300 0.010 0.000 1.051 320 V CB -0.293 31.535 31.823 0.008 0.000 0.658 320 V HN 0.370 nan 8.190 nan 0.000 0.455 321 S N 0.265 115.967 115.700 0.004 0.000 2.355 321 S HA -0.261 3.096 4.470 -1.855 0.000 0.222 321 S C 1.964 176.565 174.600 0.002 0.000 1.031 321 S CA 1.820 60.020 58.200 0.001 0.000 0.993 321 S CB -0.338 62.862 63.200 -0.000 0.000 0.859 321 S HN 0.887 nan 8.310 nan 0.000 0.453 322 Q N 0.565 120.367 119.800 0.005 0.000 2.187 322 Q HA 0.125 3.352 4.340 -1.855 0.000 0.199 322 Q C 1.940 177.945 176.000 0.008 0.000 0.957 322 Q CA 0.947 56.753 55.803 0.006 0.000 0.857 322 Q CB -0.472 28.270 28.738 0.007 0.000 0.929 322 Q HN 0.447 nan 8.270 nan 0.000 0.453 323 I N 1.852 122.429 120.570 0.011 0.000 2.286 323 I HA -0.111 2.946 4.170 -1.855 0.000 0.245 323 I C 2.043 178.167 176.117 0.012 0.000 1.104 323 I CA 1.245 62.553 61.300 0.014 0.000 1.397 323 I CB -0.699 37.312 38.000 0.019 0.000 1.072 323 I HN 0.480 nan 8.210 nan 0.000 0.417 324 T N -0.082 114.476 114.554 0.008 0.000 3.225 324 T HA 0.512 3.749 4.350 -1.855 0.000 0.347 324 T C 0.799 175.497 174.700 -0.002 0.000 1.254 324 T CA 0.051 62.153 62.100 0.003 0.000 0.950 324 T CB -0.474 68.394 68.868 -0.001 0.000 1.873 324 T HN 0.253 nan 8.240 nan 0.000 0.563 325 G N 0.000 108.795 108.800 -0.008 0.000 5.446 325 G HA2 0.000 2.847 3.960 -1.855 0.000 0.244 325 G HA3 0.000 2.847 3.960 -1.855 0.000 0.244 325 G CA 0.000 45.094 45.100 -0.009 0.000 0.502 325 G HN 0.000 nan 8.290 nan 0.000 0.925