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 3p97_1_C DATA FIRST_RESID 7 DATA SEQUENCE ETLGEKWKKK LNQLSRKEFD LYKKSGITEV DRTEAKEGLK RGETTHHAVS DATA SEQUENCE RGSAKLQWFV ERNMVIPEGR VIDLGCGRGG WSYYCAGLKK VTEVRGYTKG DATA SEQUENCE GPGHEEPVPM STYGWNIVKL MSGKDVFYLP PEKCDTLLCD IGESSPSPTV DATA SEQUENCE EESRTIRVLK MVEPWLKNNQ FCIKVLNPYM PTVIEHLERL QRKHGGMLVR DATA SEQUENCE NPLSRNSTHE MYWISNGTGN IVSSVNMVSR LLLNRFTMTH RRPTIEKDVD DATA SEQUENCE LGAGTR 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 7 E HA 0.000 nan 4.350 nan 0.000 0.291 7 E C 0.000 176.638 176.600 0.063 0.000 1.382 7 E CA 0.000 56.434 56.400 0.057 0.000 0.976 7 E CB 0.000 29.728 29.700 0.047 0.000 0.812 8 T N 1.347 115.953 114.554 0.086 0.000 2.874 8 T HA 0.244 4.590 4.350 -0.008 0.000 0.281 8 T C 1.150 175.886 174.700 0.060 0.000 0.994 8 T CA -0.847 61.303 62.100 0.084 0.000 1.015 8 T CB 0.925 69.872 68.868 0.132 0.000 1.028 8 T HN 0.400 nan 8.240 nan 0.000 0.523 9 L N 1.914 123.167 121.223 0.049 0.000 2.079 9 L HA 0.131 4.466 4.340 -0.008 0.000 0.210 9 L C 2.617 179.495 176.870 0.013 0.000 1.081 9 L CA 2.314 57.184 54.840 0.049 0.000 0.752 9 L CB -1.601 40.493 42.059 0.058 0.000 0.896 9 L HN 1.031 nan 8.230 nan 0.000 0.433 10 G N -1.523 107.192 108.800 -0.141 0.000 2.422 10 G HA2 -0.253 3.702 3.960 -0.008 0.000 0.218 10 G HA3 -0.253 3.702 3.960 -0.008 0.000 0.218 10 G C 1.497 176.027 174.900 -0.617 0.000 1.146 10 G CA 0.687 45.385 45.100 -0.671 0.000 0.769 10 G HN 0.475 nan 8.290 nan 0.000 0.547 11 E N 0.230 120.318 120.200 -0.186 0.000 2.110 11 E HA -0.082 4.264 4.350 -0.008 0.000 0.193 11 E C 2.508 179.147 176.600 0.066 0.000 0.988 11 E CA 0.902 57.354 56.400 0.087 0.000 0.804 11 E CB -0.017 29.785 29.700 0.170 0.000 0.745 11 E HN 0.389 nan 8.360 nan 0.000 0.458 12 K N -0.167 120.271 120.400 0.063 0.000 2.097 12 K HA -0.164 4.151 4.320 -0.008 0.000 0.205 12 K C 1.775 178.440 176.600 0.110 0.000 1.050 12 K CA 1.204 57.531 56.287 0.068 0.000 0.938 12 K CB -0.219 32.323 32.500 0.069 0.000 0.718 12 K HN 0.230 nan 8.250 nan 0.000 0.442 13 W N 2.797 124.098 121.300 0.001 0.000 2.335 13 W HA -0.261 4.392 4.660 -0.012 0.000 0.311 13 W C 2.045 178.643 176.519 0.133 0.000 1.213 13 W CA 1.721 59.141 57.345 0.125 0.000 1.274 13 W CB -0.110 29.404 29.460 0.090 0.000 1.148 13 W HN -0.136 nan 8.180 nan 0.000 0.498 14 K N 1.001 121.363 120.400 -0.064 0.000 2.057 14 K HA -0.178 4.138 4.320 -0.008 0.000 0.207 14 K C 2.013 178.469 176.600 -0.239 0.000 1.049 14 K CA 2.118 58.219 56.287 -0.310 0.000 0.931 14 K CB -0.473 32.095 32.500 0.113 0.000 0.714 14 K HN 0.136 nan 8.250 nan 0.000 0.440 15 K N 0.413 120.743 120.400 -0.118 0.000 2.032 15 K HA -0.168 4.148 4.320 -0.008 0.000 0.209 15 K C 2.113 178.591 176.600 -0.203 0.000 1.048 15 K CA 1.964 58.180 56.287 -0.118 0.000 0.927 15 K CB -0.153 32.306 32.500 -0.070 0.000 0.712 15 K HN 0.144 nan 8.250 nan 0.000 0.441 16 K N 0.686 120.916 120.400 -0.283 0.000 2.057 16 K HA -0.143 4.172 4.320 -0.008 0.000 0.207 16 K C 2.152 178.449 176.600 -0.504 0.000 1.049 16 K CA 0.927 56.923 56.287 -0.485 0.000 0.931 16 K CB -0.210 31.828 32.500 -0.770 0.000 0.714 16 K HN 0.016 nan 8.250 nan 0.000 0.440 17 L N 2.002 122.982 121.223 -0.404 0.000 2.042 17 L HA -0.176 4.159 4.340 -0.008 0.000 0.210 17 L C 1.487 178.303 176.870 -0.091 0.000 1.076 17 L CA 1.753 56.454 54.840 -0.232 0.000 0.749 17 L CB -0.449 41.301 42.059 -0.514 0.000 0.893 17 L HN 0.140 nan 8.230 nan 0.000 0.432 18 N N -0.134 118.483 118.700 -0.139 0.000 2.453 18 N HA -0.174 4.562 4.740 -0.008 0.000 0.183 18 N C 1.441 176.904 175.510 -0.078 0.000 1.041 18 N CA 1.297 54.299 53.050 -0.081 0.000 0.900 18 N CB -0.135 38.304 38.487 -0.079 0.000 0.961 18 N HN 0.743 nan 8.380 nan 0.000 0.443 19 Q N -0.494 119.239 119.800 -0.113 0.000 2.282 19 Q HA 0.180 4.515 4.340 -0.008 0.000 0.206 19 Q C 0.134 176.080 176.000 -0.089 0.000 0.878 19 Q CA -0.120 55.620 55.803 -0.104 0.000 0.944 19 Q CB 0.157 28.819 28.738 -0.126 0.000 1.100 19 Q HN 0.188 nan 8.270 nan 0.000 0.509 20 L N 3.009 124.193 121.223 -0.065 0.000 2.461 20 L HA 0.122 4.458 4.340 -0.008 0.000 0.272 20 L C 0.764 177.657 176.870 0.038 0.000 1.197 20 L CA -0.367 54.474 54.840 0.002 0.000 0.836 20 L CB 0.687 42.808 42.059 0.103 0.000 1.105 20 L HN 0.238 nan 8.230 nan 0.000 0.477 21 S N 2.650 118.374 115.700 0.039 0.000 2.608 21 S HA 0.183 4.649 4.470 -0.008 0.000 0.261 21 S C 1.104 175.756 174.600 0.086 0.000 1.314 21 S CA -0.627 57.595 58.200 0.036 0.000 0.992 21 S CB 0.830 64.044 63.200 0.025 0.000 0.935 21 S HN 0.608 nan 8.310 nan 0.000 0.564 22 R N 0.691 121.218 120.500 0.044 0.000 2.120 22 R HA -0.086 4.249 4.340 -0.008 0.000 0.234 22 R C 2.258 178.639 176.300 0.135 0.000 1.123 22 R CA 1.539 57.677 56.100 0.063 0.000 0.975 22 R CB -0.489 29.813 30.300 0.004 0.000 0.866 22 R HN 0.749 nan 8.270 nan 0.000 0.446 23 K N 1.524 121.980 120.400 0.094 0.000 2.062 23 K HA -0.140 4.176 4.320 -0.008 0.000 0.205 23 K C 1.769 178.438 176.600 0.114 0.000 1.051 23 K CA 1.345 57.684 56.287 0.087 0.000 0.941 23 K CB 0.175 32.702 32.500 0.046 0.000 0.719 23 K HN 0.179 nan 8.250 nan 0.000 0.440 24 E N -0.378 119.897 120.200 0.126 0.000 2.106 24 E HA -0.176 4.169 4.350 -0.008 0.000 0.192 24 E C 1.768 178.508 176.600 0.235 0.000 0.984 24 E CA 1.055 57.539 56.400 0.141 0.000 0.806 24 E CB -0.139 29.622 29.700 0.102 0.000 0.750 24 E HN 0.284 nan 8.360 nan 0.000 0.458 25 F N 2.284 122.307 119.950 0.123 0.000 2.075 25 F HA -0.224 4.298 4.527 -0.009 0.000 0.297 25 F C 1.812 177.722 175.800 0.183 0.000 1.113 25 F CA 1.592 59.701 58.000 0.181 0.000 1.218 25 F CB 0.041 39.110 39.000 0.115 0.000 0.984 25 F HN -0.103 nan 8.300 nan 0.000 0.472 26 D N 0.483 121.105 120.400 0.371 0.000 2.182 26 D HA -0.187 4.449 4.640 -0.008 0.000 0.201 26 D C 2.286 178.653 176.300 0.111 0.000 0.986 26 D CA 1.185 55.318 54.000 0.223 0.000 0.847 26 D CB -0.376 40.535 40.800 0.186 0.000 0.942 26 D HN 0.356 nan 8.370 nan 0.000 0.467 27 L N -0.718 120.570 121.223 0.109 0.000 2.068 27 L HA -0.124 4.211 4.340 -0.008 0.000 0.204 27 L C 2.360 179.351 176.870 0.202 0.000 1.076 27 L CA 0.848 55.733 54.840 0.075 0.000 0.753 27 L CB -0.255 41.791 42.059 -0.021 0.000 0.910 27 L HN 0.031 nan 8.230 nan 0.000 0.439 28 Y N 1.224 121.549 120.300 0.043 0.000 2.165 28 Y HA -0.367 4.177 4.550 -0.009 0.000 0.286 28 Y C 2.564 178.408 175.900 -0.093 0.000 1.155 28 Y CA 2.249 60.351 58.100 0.005 0.000 1.164 28 Y CB -0.109 38.344 38.460 -0.013 0.000 0.978 28 Y HN 0.197 nan 8.280 nan 0.000 0.513 29 K N -0.145 120.047 120.400 -0.347 0.000 2.209 29 K HA -0.136 4.179 4.320 -0.008 0.000 0.204 29 K C 1.298 177.697 176.600 -0.335 0.000 1.048 29 K CA 1.562 57.563 56.287 -0.476 0.000 0.940 29 K CB -0.108 32.151 32.500 -0.403 0.000 0.729 29 K HN 0.203 nan 8.250 nan 0.000 0.451 30 K N 0.873 121.157 120.400 -0.193 0.000 2.353 30 K HA 0.093 4.408 4.320 -0.008 0.000 0.195 30 K C 0.320 176.774 176.600 -0.242 0.000 1.031 30 K CA 0.051 56.245 56.287 -0.155 0.000 1.079 30 K CB 0.720 33.196 32.500 -0.039 0.000 0.857 30 K HN 0.066 nan 8.250 nan 0.000 0.535 31 S N 0.794 116.318 115.700 -0.294 0.000 2.509 31 S HA 0.236 4.701 4.470 -0.008 0.000 0.287 31 S C 1.190 175.587 174.600 -0.339 0.000 1.248 31 S CA 0.961 58.896 58.200 -0.442 0.000 1.089 31 S CB -0.331 62.728 63.200 -0.235 0.000 0.900 31 S HN 0.643 nan 8.310 nan 0.000 0.496 32 G N 3.990 112.599 108.800 -0.318 0.000 2.189 32 G HA2 -0.279 3.676 3.960 -0.008 0.000 0.267 32 G HA3 -0.279 3.676 3.960 -0.008 0.000 0.267 32 G C 0.305 175.087 174.900 -0.197 0.000 0.975 32 G CA 0.568 45.537 45.100 -0.217 0.000 0.644 32 G HN 1.157 nan 8.290 nan 0.000 0.537 33 I N -1.603 118.838 120.570 -0.215 0.000 3.211 33 I HA 0.737 4.903 4.170 -0.008 0.000 0.297 33 I C 0.394 176.413 176.117 -0.163 0.000 1.095 33 I CA -0.438 60.742 61.300 -0.199 0.000 1.239 33 I CB 0.908 38.785 38.000 -0.207 0.000 1.455 33 I HN -0.006 nan 8.210 nan 0.000 0.630 34 T N 2.258 116.711 114.554 -0.169 0.000 2.859 34 T HA 0.486 4.831 4.350 -0.008 0.000 0.281 34 T C -0.666 173.960 174.700 -0.123 0.000 1.005 34 T CA -0.531 61.488 62.100 -0.136 0.000 1.025 34 T CB 1.105 69.885 68.868 -0.146 0.000 0.977 34 T HN 0.837 nan 8.240 nan 0.000 0.458 35 E N 0.048 120.197 120.200 -0.085 0.000 2.366 35 E HA 0.587 4.932 4.350 -0.008 0.000 0.278 35 E C -0.923 175.653 176.600 -0.040 0.000 0.923 35 E CA -1.218 55.143 56.400 -0.065 0.000 0.761 35 E CB 1.370 31.038 29.700 -0.054 0.000 1.231 35 E HN 0.428 nan 8.360 nan 0.000 0.443 36 V N -0.487 119.410 119.914 -0.028 0.000 2.732 36 V HA 0.349 4.465 4.120 -0.008 0.000 0.297 36 V C 0.023 176.116 176.094 -0.002 0.000 1.060 36 V CA -0.662 61.632 62.300 -0.010 0.000 1.038 36 V CB 1.358 33.182 31.823 0.000 0.000 1.003 36 V HN 0.811 nan 8.190 nan 0.000 0.481 37 D N 2.934 123.336 120.400 0.004 0.000 2.336 37 D HA 0.236 4.871 4.640 -0.008 0.000 0.249 37 D C 0.795 177.102 176.300 0.013 0.000 1.213 37 D CA -0.242 53.762 54.000 0.006 0.000 0.870 37 D CB 0.879 41.682 40.800 0.006 0.000 1.076 37 D HN 0.517 nan 8.370 nan 0.000 0.483 38 R N 2.595 123.101 120.500 0.009 0.000 2.359 38 R HA 0.070 4.405 4.340 -0.008 0.000 0.231 38 R C 1.328 177.624 176.300 -0.006 0.000 0.913 38 R CA 0.041 56.147 56.100 0.009 0.000 1.075 38 R CB -0.129 30.177 30.300 0.009 0.000 1.087 38 R HN 0.450 nan 8.270 nan 0.000 0.515 39 T N 1.128 115.679 114.554 -0.005 0.000 2.652 39 T HA -0.144 4.202 4.350 -0.008 0.000 0.267 39 T C 1.553 176.235 174.700 -0.030 0.000 1.039 39 T CA 1.389 63.481 62.100 -0.014 0.000 1.153 39 T CB 0.079 68.944 68.868 -0.006 0.000 0.863 39 T HN 0.371 nan 8.240 nan 0.000 0.428 40 E N 0.791 120.981 120.200 -0.016 0.000 2.072 40 E HA -0.027 4.319 4.350 -0.008 0.000 0.191 40 E C 2.588 179.109 176.600 -0.131 0.000 0.985 40 E CA 0.870 57.257 56.400 -0.022 0.000 0.801 40 E CB -0.204 29.521 29.700 0.042 0.000 0.750 40 E HN 0.462 nan 8.360 nan 0.000 0.452 41 A N 1.667 124.422 122.820 -0.109 0.000 1.902 41 A HA -0.221 4.094 4.320 -0.008 0.000 0.217 41 A C 1.964 179.364 177.584 -0.306 0.000 1.181 41 A CA 1.458 53.334 52.037 -0.267 0.000 0.623 41 A CB -0.264 18.728 19.000 -0.012 0.000 0.818 41 A HN 0.039 nan 8.150 nan 0.000 0.443 42 K N -0.817 119.494 120.400 -0.149 0.000 2.057 42 K HA -0.163 4.152 4.320 -0.008 0.000 0.206 42 K C 2.140 178.666 176.600 -0.124 0.000 1.050 42 K CA 1.467 57.691 56.287 -0.105 0.000 0.935 42 K CB -0.085 32.383 32.500 -0.053 0.000 0.715 42 K HN 0.494 nan 8.250 nan 0.000 0.439 43 E N 0.564 120.687 120.200 -0.129 0.000 2.051 43 E HA -0.135 4.210 4.350 -0.008 0.000 0.192 43 E C 1.947 178.458 176.600 -0.148 0.000 0.991 43 E CA 1.783 58.119 56.400 -0.107 0.000 0.799 43 E CB -0.568 29.089 29.700 -0.073 0.000 0.748 43 E HN 0.302 nan 8.360 nan 0.000 0.449 44 G N 0.604 109.220 108.800 -0.308 0.000 2.440 44 G HA2 -0.247 3.708 3.960 -0.008 0.000 0.218 44 G HA3 -0.247 3.708 3.960 -0.008 0.000 0.218 44 G C 1.628 176.423 174.900 -0.176 0.000 1.154 44 G CA 1.059 45.963 45.100 -0.327 0.000 0.767 44 G HN 0.317 nan 8.290 nan 0.000 0.552 45 L N 0.061 121.154 121.223 -0.217 0.000 2.109 45 L HA 0.031 4.367 4.340 -0.008 0.000 0.207 45 L C 2.768 179.608 176.870 -0.050 0.000 1.086 45 L CA 1.317 56.106 54.840 -0.085 0.000 0.760 45 L CB -0.278 41.738 42.059 -0.072 0.000 0.910 45 L HN 0.230 nan 8.230 nan 0.000 0.437 46 K N 0.643 121.007 120.400 -0.061 0.000 2.063 46 K HA -0.184 4.131 4.320 -0.008 0.000 0.208 46 K C 2.025 178.611 176.600 -0.025 0.000 1.048 46 K CA 1.437 57.702 56.287 -0.036 0.000 0.928 46 K CB 0.020 32.497 32.500 -0.038 0.000 0.713 46 K HN 0.206 nan 8.250 nan 0.000 0.442 47 R N -0.804 119.680 120.500 -0.026 0.000 2.313 47 R HA 0.030 4.365 4.340 -0.008 0.000 0.199 47 R C 0.764 177.063 176.300 -0.002 0.000 0.958 47 R CA 0.572 56.666 56.100 -0.010 0.000 1.047 47 R CB 0.240 30.539 30.300 -0.002 0.000 0.955 47 R HN 0.562 nan 8.270 nan 0.000 0.481 48 G N 1.598 110.395 108.800 -0.005 0.000 2.143 48 G HA2 -0.296 3.659 3.960 -0.008 0.000 0.248 48 G HA3 -0.296 3.659 3.960 -0.008 0.000 0.248 48 G C -0.303 174.600 174.900 0.006 0.000 0.991 48 G CA -0.100 44.998 45.100 -0.004 0.000 0.689 48 G HN 0.407 nan 8.290 nan 0.000 0.522 49 E N 0.174 120.401 120.200 0.044 0.000 2.373 49 E HA 0.407 4.752 4.350 -0.008 0.000 0.267 49 E C 1.466 178.106 176.600 0.067 0.000 1.032 49 E CA 0.567 57.018 56.400 0.086 0.000 0.889 49 E CB 0.539 30.367 29.700 0.213 0.000 0.984 49 E HN 0.425 nan 8.360 nan 0.000 0.425 50 T N -2.045 112.498 114.554 -0.018 0.000 3.040 50 T HA 0.050 4.395 4.350 -0.008 0.000 0.266 50 T C 0.555 175.155 174.700 -0.166 0.000 1.005 50 T CA -0.331 61.702 62.100 -0.113 0.000 0.906 50 T CB 0.154 68.909 68.868 -0.189 0.000 1.082 50 T HN 0.469 nan 8.240 nan 0.000 0.531 51 T N -0.667 113.804 114.554 -0.138 0.000 2.932 51 T HA 0.523 4.868 4.350 -0.008 0.000 0.289 51 T C 0.313 174.831 174.700 -0.304 0.000 1.039 51 T CA -0.424 61.530 62.100 -0.242 0.000 1.024 51 T CB 1.552 70.279 68.868 -0.235 0.000 1.090 51 T HN 0.276 nan 8.240 nan 0.000 0.496 52 H N -0.941 117.999 119.070 -0.218 0.000 4.919 52 H HA -0.187 4.365 4.556 -0.008 0.000 0.068 52 H C 0.231 175.440 175.328 -0.200 0.000 0.578 52 H CA 2.177 58.079 56.048 -0.243 0.000 1.013 52 H CB -1.860 27.699 29.762 -0.338 0.000 0.454 52 H HN 0.820 nan 8.280 nan 0.000 0.774 53 H N 1.567 120.696 119.070 0.098 0.000 2.815 53 H HA 0.525 5.077 4.556 -0.008 0.000 0.350 53 H C 0.876 176.225 175.328 0.035 0.000 1.080 53 H CA 0.611 56.694 56.048 0.059 0.000 1.433 53 H CB 0.476 30.256 29.762 0.031 0.000 1.432 53 H HN 0.515 nan 8.280 nan 0.000 0.592 54 A N 2.376 125.311 122.820 0.192 0.000 2.354 54 A HA 0.243 4.558 4.320 -0.008 0.000 0.269 54 A C 1.531 179.198 177.584 0.138 0.000 1.109 54 A CA -0.234 51.899 52.037 0.160 0.000 0.800 54 A CB 0.225 19.323 19.000 0.163 0.000 1.045 54 A HN 0.667 nan 8.150 nan 0.000 0.489 55 V N 0.439 120.438 119.914 0.142 0.000 2.970 55 V HA 0.175 4.290 4.120 -0.008 0.000 0.260 55 V C 0.748 176.907 176.094 0.108 0.000 1.100 55 V CA 1.502 63.873 62.300 0.118 0.000 1.122 55 V CB -1.759 30.158 31.823 0.157 0.000 0.721 55 V HN 1.365 nan 8.190 nan 0.000 0.483 56 S N -1.232 114.543 115.700 0.124 0.000 2.643 56 S HA 0.491 4.956 4.470 -0.008 0.000 0.270 56 S C 0.179 174.840 174.600 0.103 0.000 1.166 56 S CA -0.747 57.513 58.200 0.100 0.000 0.815 56 S CB 1.466 64.726 63.200 0.100 0.000 1.139 56 S HN 0.141 nan 8.310 nan 0.000 0.472 57 R N 0.031 120.580 120.500 0.082 0.000 2.328 57 R HA 0.061 4.396 4.340 -0.008 0.000 0.207 57 R C 2.092 178.457 176.300 0.110 0.000 1.056 57 R CA 1.061 57.205 56.100 0.074 0.000 1.016 57 R CB -0.794 29.537 30.300 0.051 0.000 0.872 57 R HN 0.818 nan 8.270 nan 0.000 0.471 58 G N 0.019 108.921 108.800 0.169 0.000 2.422 58 G HA2 -0.228 3.728 3.960 -0.008 0.000 0.218 58 G HA3 -0.228 3.728 3.960 -0.008 0.000 0.218 58 G C 1.367 176.486 174.900 0.364 0.000 1.140 58 G CA 0.519 45.815 45.100 0.327 0.000 0.775 58 G HN 0.209 nan 8.290 nan 0.000 0.545 59 S N 1.169 117.007 115.700 0.229 0.000 2.356 59 S HA -0.038 4.427 4.470 -0.008 0.000 0.223 59 S C 2.816 177.305 174.600 -0.183 0.000 1.032 59 S CA 1.225 59.477 58.200 0.086 0.000 1.005 59 S CB -0.441 62.865 63.200 0.175 0.000 0.867 59 S HN 0.571 nan 8.310 nan 0.000 0.449 60 A N 1.579 124.352 122.820 -0.078 0.000 1.902 60 A HA -0.136 4.179 4.320 -0.008 0.000 0.217 60 A C 2.037 179.524 177.584 -0.161 0.000 1.181 60 A CA 1.802 53.767 52.037 -0.121 0.000 0.623 60 A CB -0.523 18.452 19.000 -0.042 0.000 0.818 60 A HN 0.459 nan 8.150 nan 0.000 0.443 61 K N -0.891 119.447 120.400 -0.104 0.000 2.009 61 K HA -0.163 4.153 4.320 -0.008 0.000 0.210 61 K C 1.917 178.335 176.600 -0.303 0.000 1.049 61 K CA 1.641 57.833 56.287 -0.158 0.000 0.929 61 K CB -0.307 32.209 32.500 0.028 0.000 0.714 61 K HN 0.334 nan 8.250 nan 0.000 0.440 62 L N 1.830 122.852 121.223 -0.335 0.000 2.046 62 L HA -0.194 4.141 4.340 -0.008 0.000 0.208 62 L C 2.440 179.044 176.870 -0.444 0.000 1.077 62 L CA 1.768 56.287 54.840 -0.533 0.000 0.747 62 L CB -0.726 40.780 42.059 -0.922 0.000 0.896 62 L HN 0.327 nan 8.230 nan 0.000 0.432 63 Q N -1.723 117.667 119.800 -0.683 0.000 2.135 63 Q HA -0.306 4.029 4.340 -0.008 0.000 0.204 63 Q C 2.164 178.034 176.000 -0.217 0.000 0.981 63 Q CA 2.289 57.751 55.803 -0.567 0.000 0.856 63 Q CB -0.565 27.835 28.738 -0.563 0.000 0.902 63 Q HN 0.661 nan 8.270 nan 0.000 0.425 64 W N 0.085 121.151 121.300 -0.390 0.000 2.338 64 W HA -0.210 4.445 4.660 -0.008 0.000 0.304 64 W C 1.425 177.766 176.519 -0.297 0.000 1.212 64 W CA 1.898 59.023 57.345 -0.368 0.000 1.264 64 W CB -0.419 28.748 29.460 -0.489 0.000 1.142 64 W HN 0.186 nan 8.180 nan 0.000 0.512 65 F N -0.780 119.188 119.950 0.030 0.000 2.113 65 F HA -0.248 4.275 4.527 -0.007 0.000 0.297 65 F C 2.257 177.932 175.800 -0.209 0.000 1.103 65 F CA 1.324 59.258 58.000 -0.110 0.000 1.248 65 F CB -1.084 37.853 39.000 -0.105 0.000 0.999 65 F HN -0.341 nan 8.300 nan 0.000 0.475 66 V N 0.907 120.840 119.914 0.033 0.000 2.427 66 V HA -0.259 3.856 4.120 -0.008 0.000 0.248 66 V C 2.153 178.220 176.094 -0.044 0.000 1.051 66 V CA 2.155 64.466 62.300 0.018 0.000 1.048 66 V CB -0.867 31.046 31.823 0.149 0.000 0.666 66 V HN 0.453 nan 8.190 nan 0.000 0.456 67 E N 0.612 120.752 120.200 -0.100 0.000 2.478 67 E HA -0.169 4.176 4.350 -0.008 0.000 0.198 67 E C 1.721 178.201 176.600 -0.201 0.000 1.046 67 E CA 0.736 57.058 56.400 -0.130 0.000 0.870 67 E CB -0.167 29.450 29.700 -0.139 0.000 0.818 67 E HN 0.539 nan 8.360 nan 0.000 0.527 68 R N 0.203 120.545 120.500 -0.263 0.000 2.507 68 R HA 0.159 4.495 4.340 -0.008 0.000 0.298 68 R C -0.141 176.063 176.300 -0.159 0.000 0.999 68 R CA -0.053 55.887 56.100 -0.266 0.000 1.082 68 R CB 0.178 30.209 30.300 -0.448 0.000 1.246 68 R HN 0.030 nan 8.270 nan 0.000 0.553 69 N N 0.025 118.655 118.700 -0.116 0.000 2.741 69 N HA -0.214 4.521 4.740 -0.008 0.000 0.251 69 N C 0.472 175.926 175.510 -0.093 0.000 1.112 69 N CA 1.030 54.025 53.050 -0.091 0.000 0.750 69 N CB -0.848 37.589 38.487 -0.083 0.000 1.119 69 N HN 0.315 nan 8.380 nan 0.000 0.561 70 M N -1.519 118.033 119.600 -0.081 0.000 2.254 70 M HA 0.016 4.492 4.480 -0.008 0.000 0.265 70 M C 0.763 176.962 176.300 -0.168 0.000 1.066 70 M CA 1.053 56.301 55.300 -0.086 0.000 1.123 70 M CB 0.295 32.897 32.600 0.003 0.000 1.388 70 M HN 0.094 nan 8.290 nan 0.000 0.425 71 V N 0.650 120.474 119.914 -0.151 0.000 2.808 71 V HA 0.444 4.559 4.120 -0.008 0.000 0.308 71 V C -1.622 174.399 176.094 -0.121 0.000 1.099 71 V CA -0.734 61.453 62.300 -0.189 0.000 0.920 71 V CB 2.359 34.044 31.823 -0.230 0.000 1.014 71 V HN 0.121 nan 8.190 nan 0.000 0.425 72 I N 7.503 128.002 120.570 -0.120 0.000 2.503 72 I HA 0.376 4.542 4.170 -0.008 0.000 0.277 72 I C -2.470 173.603 176.117 -0.074 0.000 1.078 72 I CA -1.797 59.453 61.300 -0.083 0.000 1.184 72 I CB 1.545 39.497 38.000 -0.080 0.000 1.353 72 I HN 0.441 nan 8.210 nan 0.000 0.490 73 P HA 0.044 nan 4.420 nan 0.000 0.264 73 P C -0.762 176.505 177.300 -0.054 0.000 1.193 73 P CA 0.291 63.358 63.100 -0.055 0.000 0.763 73 P CB 0.429 32.097 31.700 -0.053 0.000 0.810 74 E N 1.848 122.022 120.200 -0.043 0.000 2.412 74 E HA 0.557 4.903 4.350 -0.008 0.000 0.279 74 E C 0.191 176.775 176.600 -0.027 0.000 0.984 74 E CA -1.000 55.377 56.400 -0.038 0.000 0.788 74 E CB 0.939 30.617 29.700 -0.036 0.000 1.277 74 E HN 0.490 nan 8.360 nan 0.000 0.455 75 G N 2.152 110.935 108.800 -0.027 0.000 2.611 75 G HA2 -0.394 3.562 3.960 -0.008 0.000 0.301 75 G HA3 -0.394 3.562 3.960 -0.008 0.000 0.301 75 G C -0.155 174.737 174.900 -0.013 0.000 1.233 75 G CA 0.547 45.636 45.100 -0.018 0.000 0.993 75 G HN 0.792 nan 8.290 nan 0.000 0.553 76 R N -0.020 120.483 120.500 0.006 0.000 2.242 76 R HA 0.485 4.820 4.340 -0.008 0.000 0.334 76 R C -0.361 175.957 176.300 0.031 0.000 1.071 76 R CA -0.396 55.715 56.100 0.020 0.000 0.922 76 R CB 0.373 30.698 30.300 0.041 0.000 1.023 76 R HN 0.416 nan 8.270 nan 0.000 0.458 77 V N 6.786 126.711 119.914 0.019 0.000 2.394 77 V HA 0.334 4.450 4.120 -0.008 0.000 0.282 77 V C 0.183 176.299 176.094 0.037 0.000 1.031 77 V CA -0.764 61.550 62.300 0.023 0.000 0.881 77 V CB 1.544 33.371 31.823 0.008 0.000 0.982 77 V HN 0.644 nan 8.190 nan 0.000 0.451 78 I N 3.828 124.420 120.570 0.036 0.000 2.354 78 I HA 0.400 4.565 4.170 -0.008 0.000 0.292 78 I C -0.396 175.712 176.117 -0.015 0.000 0.989 78 I CA -0.270 61.042 61.300 0.019 0.000 1.188 78 I CB 1.590 39.542 38.000 -0.081 0.000 1.342 78 I HN 0.610 nan 8.210 nan 0.000 0.457 79 D N 7.687 128.108 120.400 0.035 0.000 2.464 79 D HA 0.356 4.991 4.640 -0.008 0.000 0.243 79 D C -0.627 175.687 176.300 0.024 0.000 1.104 79 D CA -0.319 53.718 54.000 0.062 0.000 0.883 79 D CB 0.562 41.420 40.800 0.097 0.000 1.050 79 D HN 0.313 nan 8.370 nan 0.000 0.524 80 L N 2.913 124.088 121.223 -0.080 0.000 2.313 80 L HA 0.472 4.808 4.340 -0.008 0.000 0.282 80 L C 1.395 178.198 176.870 -0.112 0.000 1.092 80 L CA -0.619 54.135 54.840 -0.143 0.000 0.831 80 L CB 1.154 43.005 42.059 -0.345 0.000 1.159 80 L HN 0.679 nan 8.230 nan 0.000 0.442 81 G N 2.354 111.114 108.800 -0.065 0.000 2.351 81 G HA2 -0.289 3.666 3.960 -0.008 0.000 0.297 81 G HA3 -0.289 3.666 3.960 -0.008 0.000 0.297 81 G C 1.038 175.877 174.900 -0.102 0.000 1.054 81 G CA 0.167 45.231 45.100 -0.060 0.000 1.123 81 G HN 1.080 nan 8.290 nan 0.000 0.512 82 C N -0.288 118.976 119.300 -0.060 0.000 2.398 82 C HA 0.275 4.731 4.460 -0.008 0.000 0.279 82 C C 2.863 177.816 174.990 -0.062 0.000 1.250 82 C CA 1.110 60.085 59.018 -0.070 0.000 1.786 82 C CB -1.286 26.424 27.740 -0.050 0.000 2.018 82 C HN 2.631 nan 8.230 nan 0.000 0.494 83 G N 0.945 109.730 108.800 -0.025 0.000 2.611 83 G HA2 -0.370 3.585 3.960 -0.008 0.000 0.301 83 G HA3 -0.370 3.585 3.960 -0.008 0.000 0.301 83 G C 0.891 175.810 174.900 0.033 0.000 1.233 83 G CA 0.812 45.917 45.100 0.008 0.000 0.993 83 G HN 0.627 nan 8.290 nan 0.000 0.553 84 R N 1.378 121.911 120.500 0.055 0.000 2.189 84 R HA 0.276 4.611 4.340 -0.008 0.000 0.223 84 R C 2.055 178.452 176.300 0.162 0.000 1.092 84 R CA 1.481 57.643 56.100 0.103 0.000 0.989 84 R CB -0.219 30.145 30.300 0.108 0.000 0.876 84 R HN 1.985 nan 8.270 nan 0.000 0.457 85 G N -1.322 107.547 108.800 0.115 0.000 2.151 85 G HA2 -0.162 3.793 3.960 -0.008 0.000 0.140 85 G HA3 -0.162 3.793 3.960 -0.008 0.000 0.140 85 G C 0.729 175.759 174.900 0.217 0.000 1.020 85 G CA -0.157 44.987 45.100 0.073 0.000 0.688 85 G HN 0.417 nan 8.290 nan 0.000 0.500 86 G N 0.070 109.023 108.800 0.254 0.000 2.440 86 G HA2 -0.131 3.825 3.960 -0.008 0.000 0.218 86 G HA3 -0.131 3.825 3.960 -0.008 0.000 0.218 86 G C 1.460 176.654 174.900 0.490 0.000 1.154 86 G CA 1.756 47.071 45.100 0.359 0.000 0.767 86 G HN 0.414 nan 8.290 nan 0.000 0.552 87 W N 1.146 122.526 121.300 0.133 0.000 2.409 87 W HA 0.141 4.796 4.660 -0.008 0.000 0.299 87 W C 2.980 179.577 176.519 0.129 0.000 1.203 87 W CA 0.726 58.160 57.345 0.148 0.000 1.298 87 W CB -0.997 28.526 29.460 0.105 0.000 1.127 87 W HN 0.160 nan 8.180 nan 0.000 0.528 88 S N -0.722 115.126 115.700 0.247 0.000 2.356 88 S HA -0.208 4.257 4.470 -0.008 0.000 0.223 88 S C 1.667 176.266 174.600 -0.002 0.000 1.032 88 S CA 1.477 59.688 58.200 0.019 0.000 1.005 88 S CB -0.814 62.266 63.200 -0.199 0.000 0.867 88 S HN 0.284 nan 8.310 nan 0.000 0.449 89 Y N -0.467 119.938 120.300 0.176 0.000 2.293 89 Y HA -0.154 4.392 4.550 -0.007 0.000 0.291 89 Y C 2.327 178.325 175.900 0.163 0.000 1.137 89 Y CA 1.263 59.454 58.100 0.151 0.000 1.202 89 Y CB -0.361 38.194 38.460 0.158 0.000 0.990 89 Y HN 0.317 nan 8.280 nan 0.000 0.537 90 Y N -0.168 120.279 120.300 0.244 0.000 2.114 90 Y HA -0.306 4.239 4.550 -0.008 0.000 0.284 90 Y C 2.369 178.325 175.900 0.094 0.000 1.143 90 Y CA 1.203 59.395 58.100 0.152 0.000 1.135 90 Y CB -0.928 37.599 38.460 0.112 0.000 0.980 90 Y HN 0.106 nan 8.280 nan 0.000 0.499 91 C N 0.646 119.927 119.300 -0.031 0.000 2.422 91 C HA -0.085 4.371 4.460 -0.008 0.000 0.279 91 C C 3.011 177.913 174.990 -0.147 0.000 1.305 91 C CA 0.962 59.886 59.018 -0.157 0.000 1.757 91 C CB -1.910 25.818 27.740 -0.020 0.000 1.962 91 C HN 0.723 nan 8.230 nan 0.000 0.499 92 A N 0.484 123.263 122.820 -0.069 0.000 2.076 92 A HA 0.045 4.361 4.320 -0.008 0.000 0.220 92 A C 2.225 179.722 177.584 -0.145 0.000 1.160 92 A CA 1.902 53.890 52.037 -0.081 0.000 0.653 92 A CB -0.726 18.277 19.000 0.007 0.000 0.801 92 A HN 0.597 nan 8.150 nan 0.000 0.455 93 G N -1.241 107.491 108.800 -0.112 0.000 3.042 93 G HA2 0.377 4.333 3.960 -0.008 0.000 0.212 93 G HA3 0.377 4.333 3.960 -0.008 0.000 0.212 93 G C 0.397 175.287 174.900 -0.016 0.000 1.166 93 G CA -0.330 44.765 45.100 -0.009 0.000 0.767 93 G HN 0.371 nan 8.290 nan 0.000 0.546 94 L N 0.812 121.949 121.223 -0.142 0.000 2.290 94 L HA 0.278 4.613 4.340 -0.008 0.000 0.284 94 L C 1.671 178.499 176.870 -0.069 0.000 1.078 94 L CA -0.814 53.947 54.840 -0.132 0.000 0.815 94 L CB 1.659 43.596 42.059 -0.202 0.000 1.162 94 L HN -0.001 nan 8.230 nan 0.000 0.435 95 K N 2.983 123.365 120.400 -0.031 0.000 2.074 95 K HA -0.187 4.129 4.320 -0.008 0.000 0.209 95 K C 1.533 178.112 176.600 -0.036 0.000 1.048 95 K CA 1.834 58.112 56.287 -0.015 0.000 0.926 95 K CB 0.079 32.575 32.500 -0.005 0.000 0.713 95 K HN 0.435 nan 8.250 nan 0.000 0.444 96 K N -0.266 120.108 120.400 -0.045 0.000 2.439 96 K HA 0.048 4.363 4.320 -0.008 0.000 0.197 96 K C -0.171 176.399 176.600 -0.050 0.000 1.041 96 K CA 0.212 56.472 56.287 -0.044 0.000 0.970 96 K CB 0.265 32.739 32.500 -0.043 0.000 0.773 96 K HN -0.056 nan 8.250 nan 0.000 0.479 97 V N 1.815 121.691 119.914 -0.064 0.000 2.583 97 V HA -0.008 4.107 4.120 -0.008 0.000 0.287 97 V C 1.292 177.343 176.094 -0.072 0.000 1.051 97 V CA 0.283 62.542 62.300 -0.068 0.000 1.010 97 V CB 1.371 33.143 31.823 -0.084 0.000 0.988 97 V HN 0.364 nan 8.190 nan 0.000 0.478 98 T N 0.345 114.862 114.554 -0.061 0.000 2.955 98 T HA 0.291 4.636 4.350 -0.008 0.000 0.251 98 T C 0.282 174.939 174.700 -0.072 0.000 1.002 98 T CA 0.022 62.083 62.100 -0.066 0.000 0.970 98 T CB 0.434 69.274 68.868 -0.047 0.000 1.091 98 T HN 0.635 nan 8.240 nan 0.000 0.495 99 E N 0.281 120.445 120.200 -0.060 0.000 2.381 99 E HA 0.516 4.862 4.350 -0.008 0.000 0.286 99 E C -2.238 174.334 176.600 -0.048 0.000 0.960 99 E CA -0.724 55.642 56.400 -0.057 0.000 0.793 99 E CB 2.599 32.279 29.700 -0.034 0.000 1.225 99 E HN 0.076 nan 8.360 nan 0.000 0.420 100 V N 4.261 124.137 119.914 -0.063 0.000 2.483 100 V HA 0.545 4.661 4.120 -0.008 0.000 0.297 100 V C -0.518 175.525 176.094 -0.085 0.000 1.027 100 V CA -0.686 61.578 62.300 -0.061 0.000 0.855 100 V CB 1.713 33.490 31.823 -0.077 0.000 0.995 100 V HN 0.593 nan 8.190 nan 0.000 0.424 101 R N 2.886 123.343 120.500 -0.072 0.000 2.409 101 R HA 0.669 5.004 4.340 -0.008 0.000 0.313 101 R C 0.098 176.264 176.300 -0.225 0.000 0.953 101 R CA -0.433 55.565 56.100 -0.170 0.000 0.849 101 R CB 2.187 32.436 30.300 -0.085 0.000 1.171 101 R HN 0.878 nan 8.270 nan 0.000 0.458 102 G N 2.208 110.804 108.800 -0.340 0.000 2.388 102 G HA2 0.537 4.493 3.960 -0.008 0.000 0.330 102 G HA3 0.537 4.493 3.960 -0.008 0.000 0.330 102 G C -1.325 173.342 174.900 -0.388 0.000 1.142 102 G CA -0.291 44.668 45.100 -0.234 0.000 0.908 102 G HN 0.396 nan 8.290 nan 0.000 0.473 103 Y N -0.116 120.147 120.300 -0.061 0.000 2.442 103 Y HA 0.703 5.249 4.550 -0.005 0.000 0.344 103 Y C 0.446 176.317 175.900 -0.048 0.000 0.976 103 Y CA -0.720 57.354 58.100 -0.043 0.000 1.040 103 Y CB 3.066 41.500 38.460 -0.044 0.000 1.228 103 Y HN 0.629 nan 8.280 nan 0.000 0.451 104 T N 1.307 115.932 114.554 0.118 0.000 2.853 104 T HA 0.223 4.569 4.350 -0.008 0.000 0.311 104 T C 0.515 175.244 174.700 0.048 0.000 1.307 104 T CA -0.748 61.388 62.100 0.060 0.000 1.019 104 T CB 1.854 70.742 68.868 0.033 0.000 1.264 104 T HN 0.771 nan 8.240 nan 0.000 0.497 105 K N 1.585 121.985 120.400 0.001 0.000 2.025 105 K HA 0.244 4.559 4.320 -0.008 0.000 0.207 105 K C 1.218 177.796 176.600 -0.036 0.000 1.049 105 K CA 1.575 57.825 56.287 -0.060 0.000 0.933 105 K CB -0.844 31.498 32.500 -0.263 0.000 0.714 105 K HN 0.970 nan 8.250 nan 0.000 0.438 106 G N -0.266 108.538 108.800 0.006 0.000 2.633 106 G HA2 -0.076 3.880 3.960 -0.008 0.000 0.263 106 G HA3 -0.076 3.880 3.960 -0.008 0.000 0.263 106 G C 0.414 175.360 174.900 0.076 0.000 1.310 106 G CA -0.137 45.005 45.100 0.070 0.000 0.914 106 G HN 1.000 nan 8.290 nan 0.000 0.569 107 G N -1.626 107.224 108.800 0.083 0.000 2.741 107 G HA2 0.247 4.202 3.960 -0.008 0.000 0.222 107 G HA3 0.247 4.202 3.960 -0.008 0.000 0.222 107 G C -2.104 172.873 174.900 0.129 0.000 1.364 107 G CA 0.591 45.743 45.100 0.086 0.000 0.866 107 G HN 1.494 nan 8.290 nan 0.000 0.555 108 P HA 0.460 nan 4.420 nan 0.000 0.279 108 P C 0.264 177.653 177.300 0.148 0.000 1.239 108 P CA 0.689 63.849 63.100 0.100 0.000 0.789 108 P CB 1.081 32.820 31.700 0.065 0.000 0.933 109 G N 2.539 111.365 108.800 0.044 0.000 2.857 109 G HA2 0.242 4.198 3.960 -0.008 0.000 0.326 109 G HA3 0.242 4.198 3.960 -0.008 0.000 0.326 109 G C -0.376 174.442 174.900 -0.136 0.000 0.950 109 G CA -0.160 44.932 45.100 -0.013 0.000 1.400 109 G HN 0.529 nan 8.290 nan 0.000 0.473 110 H N 1.113 120.197 119.070 0.024 0.000 2.621 110 H HA 0.286 4.836 4.556 -0.009 0.000 0.360 110 H C -0.420 174.923 175.328 0.025 0.000 1.163 110 H CA -0.609 55.454 56.048 0.025 0.000 1.194 110 H CB 2.343 32.123 29.762 0.031 0.000 1.649 110 H HN 0.374 nan 8.280 nan 0.000 0.532 111 E N 1.743 122.022 120.200 0.131 0.000 2.384 111 E HA 0.036 4.382 4.350 -0.008 0.000 0.266 111 E C -0.082 176.571 176.600 0.088 0.000 1.012 111 E CA 0.034 56.484 56.400 0.083 0.000 0.901 111 E CB 0.670 30.407 29.700 0.062 0.000 0.967 111 E HN 0.307 nan 8.360 nan 0.000 0.435 112 E N 3.337 123.579 120.200 0.071 0.000 2.242 112 E HA 0.284 4.629 4.350 -0.008 0.000 0.275 112 E C -2.232 174.407 176.600 0.066 0.000 1.002 112 E CA -2.403 54.036 56.400 0.065 0.000 0.841 112 E CB 0.667 30.401 29.700 0.057 0.000 1.109 112 E HN 0.248 nan 8.360 nan 0.000 0.394 113 P HA -0.042 nan 4.420 nan 0.000 0.264 113 P C -0.583 176.782 177.300 0.108 0.000 1.183 113 P CA 0.187 63.336 63.100 0.081 0.000 0.763 113 P CB 0.428 32.159 31.700 0.052 0.000 0.807 114 V N 6.497 126.511 119.914 0.166 0.000 2.350 114 V HA 0.277 4.392 4.120 -0.008 0.000 0.276 114 V C -1.864 174.346 176.094 0.194 0.000 1.028 114 V CA -1.862 60.524 62.300 0.143 0.000 0.860 114 V CB 1.141 33.033 31.823 0.114 0.000 0.990 114 V HN 0.550 nan 8.190 nan 0.000 0.453 115 P HA 0.318 nan 4.420 nan 0.000 0.271 115 P C -0.789 176.473 177.300 -0.064 0.000 1.220 115 P CA -0.107 63.049 63.100 0.093 0.000 0.768 115 P CB 0.846 32.562 31.700 0.027 0.000 0.848 116 M N 1.385 120.880 119.600 -0.175 0.000 2.691 116 M HA 0.271 4.746 4.480 -0.008 0.000 0.293 116 M C 0.311 176.357 176.300 -0.423 0.000 1.259 116 M CA -0.654 54.400 55.300 -0.410 0.000 0.827 116 M CB 1.763 33.861 32.600 -0.837 0.000 1.753 116 M HN 0.116 nan 8.290 nan 0.000 0.465 117 S N 0.287 115.705 115.700 -0.471 0.000 2.661 117 S HA 0.172 4.637 4.470 -0.008 0.000 0.245 117 S C 0.262 174.737 174.600 -0.208 0.000 1.117 117 S CA -0.542 57.251 58.200 -0.678 0.000 1.091 117 S CB -0.073 62.670 63.200 -0.763 0.000 0.887 117 S HN 0.806 nan 8.310 nan 0.000 0.491 118 T N -0.148 114.344 114.554 -0.103 0.000 2.748 118 T HA 0.268 4.614 4.350 -0.008 0.000 0.304 118 T C -0.005 174.841 174.700 0.244 0.000 1.041 118 T CA -0.445 61.660 62.100 0.008 0.000 1.033 118 T CB 0.178 69.017 68.868 -0.047 0.000 0.995 118 T HN 0.283 nan 8.240 nan 0.000 0.536 119 Y N 1.014 121.356 120.300 0.069 0.000 2.632 119 Y HA 0.337 4.882 4.550 -0.008 0.000 0.329 119 Y C 1.429 177.389 175.900 0.101 0.000 1.174 119 Y CA 0.636 58.787 58.100 0.085 0.000 1.469 119 Y CB -0.526 37.941 38.460 0.013 0.000 1.242 119 Y HN 1.196 nan 8.280 nan 0.000 0.540 120 G N 5.811 114.280 108.800 -0.551 0.000 2.176 120 G HA2 -0.327 3.628 3.960 -0.008 0.000 0.253 120 G HA3 -0.327 3.628 3.960 -0.008 0.000 0.253 120 G C 1.029 175.791 174.900 -0.230 0.000 0.979 120 G CA 0.382 45.161 45.100 -0.534 0.000 0.641 120 G HN 1.064 nan 8.290 nan 0.000 0.530 121 W N 2.290 123.559 121.300 -0.052 0.000 2.313 121 W HA -0.244 4.411 4.660 -0.008 0.000 0.293 121 W C 1.611 178.145 176.519 0.026 0.000 1.216 121 W CA 1.547 58.938 57.345 0.076 0.000 1.223 121 W CB -1.219 28.291 29.460 0.083 0.000 1.138 121 W HN 0.530 nan 8.180 nan 0.000 0.535 122 N N 3.102 121.150 118.700 -1.087 0.000 2.364 122 N HA -0.209 4.526 4.740 -0.008 0.000 0.183 122 N C 1.610 176.862 175.510 -0.430 0.000 1.022 122 N CA 1.944 54.370 53.050 -1.040 0.000 0.883 122 N CB -1.261 36.500 38.487 -1.209 0.000 0.965 122 N HN 0.606 nan 8.380 nan 0.000 0.438 123 I N -2.205 118.179 120.570 -0.310 0.000 3.812 123 I HA 0.250 4.416 4.170 -0.008 0.000 0.320 123 I C -0.346 175.698 176.117 -0.121 0.000 1.276 123 I CA -0.362 60.822 61.300 -0.193 0.000 1.164 123 I CB 0.145 38.033 38.000 -0.185 0.000 1.009 123 I HN -0.257 nan 8.210 nan 0.000 0.431 124 V N 1.955 121.821 119.914 -0.079 0.000 2.472 124 V HA 0.375 4.491 4.120 -0.008 0.000 0.290 124 V C -0.162 175.899 176.094 -0.055 0.000 1.037 124 V CA -0.528 61.728 62.300 -0.074 0.000 0.908 124 V CB 1.542 33.317 31.823 -0.080 0.000 0.985 124 V HN 0.284 nan 8.190 nan 0.000 0.454 125 K N 4.777 125.114 120.400 -0.105 0.000 2.545 125 K HA 0.607 4.923 4.320 -0.008 0.000 0.252 125 K C -1.526 174.966 176.600 -0.180 0.000 0.948 125 K CA -0.534 55.691 56.287 -0.103 0.000 0.827 125 K CB 1.206 33.645 32.500 -0.102 0.000 1.128 125 K HN 0.631 nan 8.250 nan 0.000 0.429 126 L N 5.545 126.685 121.223 -0.139 0.000 2.272 126 L HA 0.492 4.827 4.340 -0.008 0.000 0.289 126 L C -0.398 176.395 176.870 -0.128 0.000 1.032 126 L CA -0.665 54.079 54.840 -0.160 0.000 0.810 126 L CB 1.397 43.390 42.059 -0.110 0.000 1.205 126 L HN 0.577 nan 8.230 nan 0.000 0.422 127 M N 2.758 122.249 119.600 -0.181 0.000 2.125 127 M HA 0.299 4.774 4.480 -0.008 0.000 0.321 127 M C -0.078 176.215 176.300 -0.011 0.000 0.983 127 M CA 0.030 55.271 55.300 -0.098 0.000 0.934 127 M CB 2.054 34.569 32.600 -0.140 0.000 1.542 127 M HN 0.536 nan 8.290 nan 0.000 0.424 128 S N 1.489 117.199 115.700 0.017 0.000 2.707 128 S HA 0.723 5.188 4.470 -0.008 0.000 0.276 128 S C 1.044 175.675 174.600 0.052 0.000 1.179 128 S CA 0.616 58.839 58.200 0.038 0.000 0.992 128 S CB 1.055 64.276 63.200 0.035 0.000 1.030 128 S HN 1.080 nan 8.310 nan 0.000 0.554 129 G N 1.539 110.368 108.800 0.048 0.000 2.179 129 G HA2 -0.168 3.787 3.960 -0.008 0.000 0.257 129 G HA3 -0.168 3.787 3.960 -0.008 0.000 0.257 129 G C -0.347 174.596 174.900 0.070 0.000 1.010 129 G CA 0.133 45.261 45.100 0.048 0.000 0.736 129 G HN 0.485 nan 8.290 nan 0.000 0.513 130 K N 0.746 121.203 120.400 0.095 0.000 2.339 130 K HA 0.355 4.671 4.320 -0.008 0.000 0.264 130 K C -0.968 175.706 176.600 0.123 0.000 0.986 130 K CA -0.793 55.578 56.287 0.140 0.000 0.866 130 K CB 1.732 34.383 32.500 0.251 0.000 1.103 130 K HN 0.189 nan 8.250 nan 0.000 0.441 131 D N 3.092 123.586 120.400 0.156 0.000 2.380 131 D HA 0.022 4.658 4.640 -0.008 0.000 0.230 131 D C 1.232 177.636 176.300 0.174 0.000 1.154 131 D CA -0.424 53.703 54.000 0.211 0.000 0.859 131 D CB 1.063 42.072 40.800 0.348 0.000 1.045 131 D HN 0.268 nan 8.370 nan 0.000 0.495 132 V N 2.341 122.272 119.914 0.028 0.000 2.867 132 V HA -0.136 3.979 4.120 -0.008 0.000 0.260 132 V C 1.823 177.790 176.094 -0.212 0.000 1.099 132 V CA 0.968 63.176 62.300 -0.153 0.000 1.122 132 V CB -1.233 30.404 31.823 -0.310 0.000 0.708 132 V HN 0.350 nan 8.190 nan 0.000 0.490 133 F N -0.086 119.825 119.950 -0.065 0.000 2.408 133 F HA 0.034 4.558 4.527 -0.006 0.000 0.300 133 F C 1.830 177.446 175.800 -0.307 0.000 1.090 133 F CA 1.507 59.386 58.000 -0.203 0.000 1.427 133 F CB -0.587 38.227 39.000 -0.310 0.000 1.070 133 F HN 0.213 nan 8.300 nan 0.000 0.549 134 Y N -1.160 119.220 120.300 0.132 0.000 2.531 134 Y HA 0.274 4.824 4.550 -0.000 0.000 0.249 134 Y C 0.246 176.163 175.900 0.028 0.000 1.168 134 Y CA -0.783 57.362 58.100 0.075 0.000 1.226 134 Y CB 0.422 38.923 38.460 0.068 0.000 1.177 134 Y HN -0.187 nan 8.280 nan 0.000 0.527 135 L N 3.526 124.825 121.223 0.126 0.000 2.283 135 L HA 0.446 4.781 4.340 -0.008 0.000 0.287 135 L C -2.646 174.250 176.870 0.043 0.000 1.073 135 L CA -2.362 52.518 54.840 0.067 0.000 0.822 135 L CB 0.254 42.293 42.059 -0.033 0.000 1.186 135 L HN -0.171 nan 8.230 nan 0.000 0.436 136 P HA 0.168 nan 4.420 nan 0.000 0.268 136 P C -2.529 174.475 177.300 -0.493 0.000 1.204 136 P CA -0.879 62.106 63.100 -0.191 0.000 0.768 136 P CB -0.199 31.424 31.700 -0.128 0.000 0.842 137 P HA -0.004 nan 4.420 nan 0.000 0.262 137 P C -0.319 176.451 177.300 -0.884 0.000 1.182 137 P CA 0.536 62.614 63.100 -1.704 0.000 0.761 137 P CB 0.374 31.290 31.700 -1.308 0.000 0.795 138 E N 1.533 121.276 120.200 -0.762 0.000 2.320 138 E HA 0.420 4.766 4.350 -0.008 0.000 0.264 138 E C -0.605 175.967 176.600 -0.047 0.000 0.923 138 E CA -1.410 54.864 56.400 -0.210 0.000 0.796 138 E CB 1.569 31.265 29.700 -0.007 0.000 1.262 138 E HN 0.182 nan 8.360 nan 0.000 0.428 139 K N 0.878 121.279 120.400 0.002 0.000 2.401 139 K HA 0.191 4.507 4.320 -0.008 0.000 0.278 139 K C -0.724 175.943 176.600 0.112 0.000 1.018 139 K CA -0.035 56.280 56.287 0.046 0.000 0.981 139 K CB 0.222 32.737 32.500 0.025 0.000 0.933 139 K HN 0.767 nan 8.250 nan 0.000 0.477 140 C N 1.121 120.498 119.300 0.128 0.000 3.307 140 C HA 0.391 4.847 4.460 -0.008 0.000 0.333 140 C C 0.248 175.296 174.990 0.096 0.000 1.291 140 C CA -0.857 58.240 59.018 0.133 0.000 1.273 140 C CB 1.230 29.093 27.740 0.206 0.000 1.580 140 C HN 0.881 nan 8.230 nan 0.000 0.481 141 D N 0.466 120.906 120.400 0.066 0.000 2.355 141 D HA 0.153 4.789 4.640 -0.008 0.000 0.206 141 D C 0.195 176.514 176.300 0.033 0.000 1.010 141 D CA 1.074 55.098 54.000 0.040 0.000 0.875 141 D CB 0.737 41.548 40.800 0.019 0.000 0.966 141 D HN 0.770 nan 8.370 nan 0.000 0.512 142 T N 1.607 116.184 114.554 0.039 0.000 2.928 142 T HA 0.300 4.646 4.350 -0.008 0.000 0.296 142 T C -0.886 173.838 174.700 0.040 0.000 1.000 142 T CA -0.589 61.526 62.100 0.026 0.000 0.989 142 T CB 2.499 71.367 68.868 -0.000 0.000 1.005 142 T HN -0.134 nan 8.240 nan 0.000 0.442 143 L N 5.226 126.479 121.223 0.049 0.000 2.294 143 L HA 0.619 4.955 4.340 -0.008 0.000 0.283 143 L C -1.347 175.541 176.870 0.029 0.000 1.015 143 L CA -0.714 54.125 54.840 -0.001 0.000 0.831 143 L CB 0.558 42.611 42.059 -0.010 0.000 1.217 143 L HN 0.662 nan 8.230 nan 0.000 0.420 144 L N 5.026 126.273 121.223 0.040 0.000 2.334 144 L HA 0.616 4.951 4.340 -0.008 0.000 0.276 144 L C -0.570 176.401 176.870 0.167 0.000 1.014 144 L CA -0.551 54.419 54.840 0.215 0.000 0.815 144 L CB 2.247 44.532 42.059 0.377 0.000 1.268 144 L HN 0.624 nan 8.230 nan 0.000 0.428 145 C N 1.541 121.010 119.300 0.282 0.000 2.642 145 C HA 0.412 4.867 4.460 -0.008 0.000 0.344 145 C C -0.263 174.784 174.990 0.095 0.000 1.110 145 C CA -0.427 58.634 59.018 0.073 0.000 1.298 145 C CB 1.433 29.147 27.740 -0.043 0.000 1.827 145 C HN 0.926 nan 8.230 nan 0.000 0.467 146 D N 3.615 123.915 120.400 -0.167 0.000 2.623 146 D HA 0.369 5.005 4.640 -0.008 0.000 0.252 146 D C 0.102 176.328 176.300 -0.124 0.000 1.294 146 D CA 0.053 53.904 54.000 -0.248 0.000 0.824 146 D CB 0.051 40.318 40.800 -0.889 0.000 1.070 146 D HN 0.653 nan 8.370 nan 0.000 0.487 147 I N 0.452 120.981 120.570 -0.067 0.000 2.395 147 I HA 0.542 4.708 4.170 -0.008 0.000 0.289 147 I C 0.669 176.794 176.117 0.014 0.000 1.023 147 I CA -0.188 61.103 61.300 -0.014 0.000 1.350 147 I CB 1.641 39.642 38.000 0.003 0.000 1.409 147 I HN 0.102 nan 8.210 nan 0.000 0.507 148 G N 5.275 114.096 108.800 0.035 0.000 1.853 148 G HA2 0.037 3.993 3.960 -0.008 0.000 0.225 148 G HA3 0.037 3.993 3.960 -0.008 0.000 0.225 148 G C -1.204 173.724 174.900 0.047 0.000 1.960 148 G CA -0.771 44.351 45.100 0.036 0.000 0.909 148 G HN 0.648 nan 8.290 nan 0.000 0.599 149 E N 2.079 122.312 120.200 0.055 0.000 2.194 149 E HA 0.522 4.868 4.350 -0.008 0.000 0.284 149 E C 1.074 177.707 176.600 0.054 0.000 1.035 149 E CA -0.329 56.104 56.400 0.055 0.000 0.836 149 E CB 0.790 30.524 29.700 0.057 0.000 1.070 149 E HN 0.613 nan 8.360 nan 0.000 0.401 150 S N 3.255 118.996 115.700 0.069 0.000 2.593 150 S HA 0.292 4.757 4.470 -0.008 0.000 0.269 150 S C -0.017 174.624 174.600 0.068 0.000 1.334 150 S CA -0.621 57.634 58.200 0.091 0.000 1.015 150 S CB 1.540 64.820 63.200 0.134 0.000 0.912 150 S HN 0.381 nan 8.310 nan 0.000 0.541 151 S N 0.881 116.626 115.700 0.076 0.000 2.550 151 S HA 0.586 5.051 4.470 -0.008 0.000 0.270 151 S C -2.569 172.068 174.600 0.062 0.000 1.145 151 S CA -1.349 56.880 58.200 0.050 0.000 0.852 151 S CB 1.341 64.560 63.200 0.033 0.000 1.119 151 S HN 0.474 nan 8.310 nan 0.000 0.465 152 P HA 0.030 nan 4.420 nan 0.000 0.222 152 P C 0.167 177.490 177.300 0.038 0.000 1.147 152 P CA 0.584 63.700 63.100 0.027 0.000 0.790 152 P CB 0.090 31.787 31.700 -0.006 0.000 0.780 153 S N 0.640 116.361 115.700 0.035 0.000 2.439 153 S HA 0.215 4.681 4.470 -0.008 0.000 0.282 153 S C -1.430 173.202 174.600 0.052 0.000 1.170 153 S CA -1.732 56.489 58.200 0.036 0.000 1.054 153 S CB 0.209 63.419 63.200 0.017 0.000 0.956 153 S HN -0.035 nan 8.310 nan 0.000 0.490 154 P HA -0.062 nan 4.420 nan 0.000 0.223 154 P C 1.437 178.740 177.300 0.005 0.000 1.151 154 P CA 1.055 64.200 63.100 0.076 0.000 0.787 154 P CB -0.378 31.429 31.700 0.179 0.000 0.788 155 T N -2.781 111.779 114.554 0.011 0.000 2.857 155 T HA -0.043 4.303 4.350 -0.008 0.000 0.266 155 T C 1.973 176.660 174.700 -0.022 0.000 1.048 155 T CA 0.806 62.900 62.100 -0.011 0.000 1.139 155 T CB -1.464 67.403 68.868 -0.002 0.000 0.874 155 T HN -0.132 nan 8.240 nan 0.000 0.455 156 V N 2.221 122.128 119.914 -0.011 0.000 2.287 156 V HA -0.180 3.935 4.120 -0.008 0.000 0.248 156 V C 2.803 178.883 176.094 -0.023 0.000 1.053 156 V CA 2.110 64.401 62.300 -0.015 0.000 1.027 156 V CB -0.731 31.090 31.823 -0.004 0.000 0.646 156 V HN 0.579 nan 8.190 nan 0.000 0.447 157 E N -0.236 119.954 120.200 -0.017 0.000 2.110 157 E HA -0.272 4.074 4.350 -0.008 0.000 0.193 157 E C 2.253 178.808 176.600 -0.075 0.000 0.988 157 E CA 1.296 57.678 56.400 -0.030 0.000 0.804 157 E CB -0.153 29.541 29.700 -0.011 0.000 0.745 157 E HN 0.728 nan 8.360 nan 0.000 0.458 158 E N 0.895 121.037 120.200 -0.095 0.000 2.058 158 E HA -0.203 4.143 4.350 -0.008 0.000 0.194 158 E C 2.046 178.588 176.600 -0.096 0.000 0.997 158 E CA 1.471 57.801 56.400 -0.117 0.000 0.801 158 E CB 0.066 29.704 29.700 -0.103 0.000 0.746 158 E HN 0.017 nan 8.360 nan 0.000 0.450 159 S N 0.301 115.957 115.700 -0.073 0.000 2.359 159 S HA -0.150 4.316 4.470 -0.008 0.000 0.224 159 S C 1.917 176.471 174.600 -0.076 0.000 1.035 159 S CA 1.346 59.504 58.200 -0.071 0.000 1.018 159 S CB -0.239 62.926 63.200 -0.058 0.000 0.876 159 S HN 0.282 nan 8.310 nan 0.000 0.448 160 R N 0.433 120.895 120.500 -0.062 0.000 2.081 160 R HA -0.037 4.298 4.340 -0.008 0.000 0.235 160 R C 2.508 178.789 176.300 -0.033 0.000 1.131 160 R CA 1.693 57.766 56.100 -0.045 0.000 0.960 160 R CB -0.692 29.595 30.300 -0.022 0.000 0.856 160 R HN 0.325 nan 8.270 nan 0.000 0.436 161 T N 1.116 115.632 114.554 -0.062 0.000 2.737 161 T HA -0.054 4.291 4.350 -0.008 0.000 0.265 161 T C 1.872 176.503 174.700 -0.115 0.000 1.038 161 T CA 1.074 63.128 62.100 -0.077 0.000 1.144 161 T CB -0.107 68.694 68.868 -0.111 0.000 0.866 161 T HN 0.124 nan 8.240 nan 0.000 0.434 162 I N 0.631 121.102 120.570 -0.165 0.000 2.286 162 I HA -0.157 4.009 4.170 -0.008 0.000 0.248 162 I C 2.828 178.841 176.117 -0.174 0.000 1.115 162 I CA 1.147 62.280 61.300 -0.279 0.000 1.392 162 I CB -0.313 37.531 38.000 -0.259 0.000 1.065 162 I HN 0.112 nan 8.210 nan 0.000 0.418 163 R N 0.689 121.148 120.500 -0.067 0.000 2.081 163 R HA -0.153 4.182 4.340 -0.008 0.000 0.235 163 R C 2.325 178.757 176.300 0.220 0.000 1.131 163 R CA 1.590 57.712 56.100 0.036 0.000 0.960 163 R CB -0.174 30.092 30.300 -0.057 0.000 0.856 163 R HN 0.174 nan 8.270 nan 0.000 0.436 164 V N 1.552 121.573 119.914 0.178 0.000 2.287 164 V HA -0.278 3.837 4.120 -0.008 0.000 0.248 164 V C 2.427 178.556 176.094 0.058 0.000 1.053 164 V CA 1.769 64.156 62.300 0.144 0.000 1.027 164 V CB -0.433 31.439 31.823 0.081 0.000 0.646 164 V HN 0.353 nan 8.190 nan 0.000 0.447 165 L N -0.544 120.680 121.223 0.002 0.000 2.046 165 L HA -0.198 4.137 4.340 -0.008 0.000 0.208 165 L C 2.666 179.590 176.870 0.089 0.000 1.077 165 L CA 1.670 56.518 54.840 0.014 0.000 0.747 165 L CB -0.648 41.329 42.059 -0.136 0.000 0.896 165 L HN 0.316 nan 8.230 nan 0.000 0.432 166 K N -0.587 119.850 120.400 0.062 0.000 2.097 166 K HA -0.185 4.130 4.320 -0.008 0.000 0.205 166 K C 2.115 178.793 176.600 0.130 0.000 1.050 166 K CA 1.112 57.479 56.287 0.134 0.000 0.938 166 K CB -0.190 32.375 32.500 0.107 0.000 0.718 166 K HN 0.259 nan 8.250 nan 0.000 0.442 167 M N 1.696 121.370 119.600 0.122 0.000 2.086 167 M HA -0.133 4.343 4.480 -0.008 0.000 0.261 167 M C 2.196 178.568 176.300 0.119 0.000 1.067 167 M CA 1.768 57.106 55.300 0.064 0.000 1.116 167 M CB -0.352 32.145 32.600 -0.171 0.000 1.348 167 M HN 0.034 nan 8.290 nan 0.000 0.407 168 V N -1.780 118.178 119.914 0.074 0.000 2.667 168 V HA -0.120 3.995 4.120 -0.008 0.000 0.252 168 V C 2.232 178.421 176.094 0.158 0.000 1.065 168 V CA 1.790 64.142 62.300 0.088 0.000 1.083 168 V CB -1.059 30.738 31.823 -0.045 0.000 0.692 168 V HN 0.446 nan 8.190 nan 0.000 0.468 169 E N 2.051 122.328 120.200 0.128 0.000 2.049 169 E HA -0.177 4.168 4.350 -0.008 0.000 0.198 169 E C 0.064 176.704 176.600 0.066 0.000 1.007 169 E CA 2.518 58.974 56.400 0.093 0.000 0.809 169 E CB -1.382 28.427 29.700 0.181 0.000 0.749 169 E HN 0.606 nan 8.360 nan 0.000 0.450 170 P HA -0.115 nan 4.420 nan 0.000 0.234 170 P C 0.680 177.917 177.300 -0.106 0.000 1.167 170 P CA 0.820 63.902 63.100 -0.030 0.000 0.763 170 P CB -0.635 31.002 31.700 -0.105 0.000 0.835 171 W N 0.044 121.287 121.300 -0.095 0.000 2.770 171 W HA 0.162 4.814 4.660 -0.013 0.000 0.256 171 W C 0.838 177.287 176.519 -0.118 0.000 1.291 171 W CA -0.053 57.233 57.345 -0.099 0.000 1.396 171 W CB -0.341 29.049 29.460 -0.116 0.000 1.114 171 W HN -0.202 nan 8.180 nan 0.000 0.637 172 L N 2.581 123.804 121.223 -0.000 0.000 2.261 172 L HA 0.316 4.651 4.340 -0.008 0.000 0.289 172 L C 0.265 177.139 176.870 0.007 0.000 1.059 172 L CA -0.051 54.698 54.840 -0.152 0.000 0.816 172 L CB 0.382 42.023 42.059 -0.696 0.000 1.191 172 L HN -0.247 nan 8.230 nan 0.000 0.431 173 K N 3.680 124.130 120.400 0.083 0.000 3.029 173 K HA 0.203 4.519 4.320 -0.008 0.000 0.169 173 K C -0.404 176.264 176.600 0.114 0.000 1.090 173 K CA -0.481 55.873 56.287 0.111 0.000 0.883 173 K CB 0.811 33.353 32.500 0.070 0.000 1.080 173 K HN 0.526 nan 8.250 nan 0.000 0.613 174 N N 1.663 120.457 118.700 0.156 0.000 2.714 174 N HA -0.241 4.494 4.740 -0.008 0.000 0.252 174 N C -0.667 174.895 175.510 0.087 0.000 1.014 174 N CA 1.002 54.127 53.050 0.125 0.000 0.735 174 N CB -0.886 37.653 38.487 0.087 0.000 0.924 174 N HN 0.644 nan 8.380 nan 0.000 0.540 175 N N -1.109 117.656 118.700 0.109 0.000 2.577 175 N HA 0.352 5.087 4.740 -0.008 0.000 0.285 175 N C -0.793 174.736 175.510 0.031 0.000 1.309 175 N CA -0.882 52.209 53.050 0.069 0.000 0.798 175 N CB 0.732 39.272 38.487 0.087 0.000 1.463 175 N HN -0.085 nan 8.380 nan 0.000 0.518 176 Q N -0.118 119.658 119.800 -0.039 0.000 2.352 176 Q HA 0.372 4.707 4.340 -0.008 0.000 0.260 176 Q C -0.740 175.205 176.000 -0.090 0.000 0.976 176 Q CA 0.138 55.844 55.803 -0.162 0.000 0.881 176 Q CB 0.218 28.881 28.738 -0.126 0.000 1.235 176 Q HN 0.729 nan 8.270 nan 0.000 0.419 177 F N -1.418 118.409 119.950 -0.205 0.000 2.668 177 F HA 0.653 5.178 4.527 -0.002 0.000 0.309 177 F C -1.183 174.461 175.800 -0.259 0.000 1.117 177 F CA -1.330 56.526 58.000 -0.241 0.000 0.951 177 F CB 1.241 40.033 39.000 -0.346 0.000 1.323 177 F HN 0.449 nan 8.300 nan 0.000 0.451 178 C N 3.603 122.967 119.300 0.106 0.000 2.727 178 C HA 0.803 5.259 4.460 -0.008 0.000 0.369 178 C C -1.422 173.734 174.990 0.278 0.000 1.067 178 C CA -0.491 58.551 59.018 0.040 0.000 1.273 178 C CB -0.158 27.458 27.740 -0.207 0.000 1.778 178 C HN 0.792 nan 8.230 nan 0.000 0.467 179 I N 5.251 126.028 120.570 0.344 0.000 2.478 179 I HA 0.389 4.554 4.170 -0.008 0.000 0.287 179 I C -0.172 176.115 176.117 0.284 0.000 1.042 179 I CA -0.449 61.046 61.300 0.325 0.000 1.067 179 I CB 1.735 39.863 38.000 0.214 0.000 1.233 179 I HN 0.560 nan 8.210 nan 0.000 0.431 180 K N 5.254 125.740 120.400 0.143 0.000 2.412 180 K HA 0.365 4.680 4.320 -0.008 0.000 0.281 180 K C -0.995 175.497 176.600 -0.180 0.000 1.027 180 K CA -0.164 55.895 56.287 -0.381 0.000 0.989 180 K CB 0.831 33.160 32.500 -0.285 0.000 0.935 180 K HN 0.425 nan 8.250 nan 0.000 0.475 181 V N 7.553 127.327 119.914 -0.233 0.000 2.284 181 V HA 0.032 4.147 4.120 -0.008 0.000 0.274 181 V C 0.945 176.975 176.094 -0.107 0.000 1.023 181 V CA -0.550 61.691 62.300 -0.100 0.000 0.808 181 V CB 0.808 32.608 31.823 -0.037 0.000 1.035 181 V HN 0.848 nan 8.190 nan 0.000 0.445 182 L N 3.992 125.167 121.223 -0.080 0.000 2.012 182 L HA 0.037 4.373 4.340 -0.008 0.000 0.210 182 L C 1.079 177.940 176.870 -0.015 0.000 1.073 182 L CA 2.030 56.849 54.840 -0.035 0.000 0.748 182 L CB -0.063 41.988 42.059 -0.013 0.000 0.891 182 L HN 0.674 nan 8.230 nan 0.000 0.431 183 N N -0.699 117.941 118.700 -0.100 0.000 2.617 183 N HA 0.274 5.010 4.740 -0.008 0.000 0.263 183 N C -2.379 172.938 175.510 -0.322 0.000 1.074 183 N CA -1.776 51.123 53.050 -0.252 0.000 0.841 183 N CB 1.447 39.727 38.487 -0.346 0.000 1.221 183 N HN 0.091 nan 8.380 nan 0.000 0.529 184 P HA 0.068 nan 4.420 nan 0.000 0.255 184 P C 0.437 177.655 177.300 -0.137 0.000 1.248 184 P CA 0.342 63.364 63.100 -0.130 0.000 0.807 184 P CB -0.146 31.561 31.700 0.012 0.000 1.150 185 Y N -3.253 116.929 120.300 -0.196 0.000 2.481 185 Y HA 0.395 4.946 4.550 0.002 0.000 0.258 185 Y C 1.047 176.895 175.900 -0.087 0.000 1.103 185 Y CA -0.721 57.267 58.100 -0.185 0.000 1.287 185 Y CB -0.748 37.498 38.460 -0.355 0.000 1.108 185 Y HN -0.313 nan 8.280 nan 0.000 0.529 186 M N 2.964 122.373 119.600 -0.318 0.000 2.238 186 M HA 0.106 4.582 4.480 -0.008 0.000 0.350 186 M C -1.635 174.632 176.300 -0.055 0.000 1.321 186 M CA -2.196 53.021 55.300 -0.138 0.000 1.097 186 M CB 0.389 32.860 32.600 -0.216 0.000 1.713 186 M HN 0.019 nan 8.290 nan 0.000 0.455 187 P HA -0.145 nan 4.420 nan 0.000 0.216 187 P C 1.241 178.536 177.300 -0.008 0.000 1.154 187 P CA 1.677 64.780 63.100 0.005 0.000 0.865 187 P CB 0.022 31.732 31.700 0.017 0.000 0.789 188 T N -1.119 113.426 114.554 -0.016 0.000 2.821 188 T HA -0.081 4.264 4.350 -0.008 0.000 0.267 188 T C 1.809 176.506 174.700 -0.005 0.000 1.046 188 T CA 1.092 63.189 62.100 -0.006 0.000 1.139 188 T CB -0.920 67.942 68.868 -0.009 0.000 0.871 188 T HN -0.087 nan 8.240 nan 0.000 0.454 189 V N 1.789 121.671 119.914 -0.053 0.000 2.358 189 V HA -0.117 3.998 4.120 -0.008 0.000 0.246 189 V C 2.508 178.578 176.094 -0.041 0.000 1.047 189 V CA 1.108 63.365 62.300 -0.073 0.000 1.035 189 V CB -0.566 31.172 31.823 -0.140 0.000 0.658 189 V HN 0.439 nan 8.190 nan 0.000 0.452 190 I N 0.207 120.752 120.570 -0.041 0.000 2.208 190 I HA -0.255 3.910 4.170 -0.008 0.000 0.245 190 I C 2.578 178.681 176.117 -0.024 0.000 1.097 190 I CA 1.852 63.134 61.300 -0.031 0.000 1.363 190 I CB -0.989 37.004 38.000 -0.012 0.000 1.051 190 I HN 0.497 nan 8.210 nan 0.000 0.413 191 E N -0.411 119.786 120.200 -0.006 0.000 2.051 191 E HA -0.284 4.061 4.350 -0.008 0.000 0.192 191 E C 2.151 178.738 176.600 -0.022 0.000 0.991 191 E CA 1.463 57.856 56.400 -0.011 0.000 0.799 191 E CB -0.309 29.390 29.700 -0.001 0.000 0.748 191 E HN 0.569 nan 8.360 nan 0.000 0.449 192 H N 0.450 119.469 119.070 -0.085 0.000 2.353 192 H HA -0.045 4.499 4.556 -0.020 0.000 0.300 192 H C 2.084 177.314 175.328 -0.164 0.000 1.090 192 H CA 1.273 57.261 56.048 -0.101 0.000 1.327 192 H CB 0.084 29.791 29.762 -0.092 0.000 1.383 192 H HN 0.028 nan 8.280 nan 0.000 0.508 193 L N -0.029 121.163 121.223 -0.052 0.000 2.093 193 L HA -0.133 4.202 4.340 -0.008 0.000 0.208 193 L C 2.289 179.020 176.870 -0.231 0.000 1.085 193 L CA 1.363 56.059 54.840 -0.240 0.000 0.755 193 L CB -0.285 41.633 42.059 -0.235 0.000 0.904 193 L HN 0.406 nan 8.230 nan 0.000 0.435 194 E N -0.299 119.824 120.200 -0.129 0.000 2.110 194 E HA -0.239 4.106 4.350 -0.008 0.000 0.193 194 E C 2.295 178.840 176.600 -0.091 0.000 0.988 194 E CA 0.825 57.171 56.400 -0.090 0.000 0.804 194 E CB -0.053 29.615 29.700 -0.054 0.000 0.745 194 E HN 0.296 nan 8.360 nan 0.000 0.458 195 R N 0.756 121.183 120.500 -0.121 0.000 2.073 195 R HA -0.118 4.218 4.340 -0.008 0.000 0.234 195 R C 2.359 178.595 176.300 -0.106 0.000 1.134 195 R CA 0.957 56.981 56.100 -0.127 0.000 0.952 195 R CB -0.189 29.993 30.300 -0.197 0.000 0.850 195 R HN 0.172 nan 8.270 nan 0.000 0.433 196 L N 0.482 121.619 121.223 -0.143 0.000 2.046 196 L HA -0.212 4.123 4.340 -0.008 0.000 0.208 196 L C 2.834 179.760 176.870 0.094 0.000 1.077 196 L CA 1.509 56.320 54.840 -0.048 0.000 0.747 196 L CB -0.453 41.395 42.059 -0.352 0.000 0.896 196 L HN 0.379 nan 8.230 nan 0.000 0.432 197 Q N 0.160 119.947 119.800 -0.022 0.000 2.119 197 Q HA -0.202 4.133 4.340 -0.008 0.000 0.201 197 Q C 2.332 178.416 176.000 0.139 0.000 0.972 197 Q CA 1.304 57.196 55.803 0.147 0.000 0.847 197 Q CB 0.101 28.874 28.738 0.057 0.000 0.903 197 Q HN 0.417 nan 8.270 nan 0.000 0.433 198 R N 0.114 120.644 120.500 0.049 0.000 2.120 198 R HA -0.134 4.201 4.340 -0.008 0.000 0.234 198 R C 2.258 178.567 176.300 0.014 0.000 1.123 198 R CA 1.435 57.551 56.100 0.027 0.000 0.975 198 R CB -0.068 30.227 30.300 -0.008 0.000 0.866 198 R HN 0.159 nan 8.270 nan 0.000 0.446 199 K N -0.533 119.860 120.400 -0.012 0.000 2.099 199 K HA -0.059 4.256 4.320 -0.008 0.000 0.203 199 K C 1.335 177.842 176.600 -0.155 0.000 1.047 199 K CA 0.947 57.144 56.287 -0.150 0.000 0.963 199 K CB 0.311 32.630 32.500 -0.302 0.000 0.759 199 K HN 0.223 nan 8.250 nan 0.000 0.451 200 H N -0.917 118.298 119.070 0.242 0.000 2.827 200 H HA 0.226 4.775 4.556 -0.011 0.000 0.269 200 H C 0.907 176.461 175.328 0.377 0.000 1.031 200 H CA 0.617 56.849 56.048 0.306 0.000 1.202 200 H CB 1.162 31.143 29.762 0.366 0.000 1.511 200 H HN 0.473 nan 8.280 nan 0.000 0.517 201 G N 0.591 109.668 108.800 0.461 0.000 2.553 201 G HA2 -0.016 3.939 3.960 -0.008 0.000 0.242 201 G HA3 -0.016 3.939 3.960 -0.008 0.000 0.242 201 G C 0.457 175.708 174.900 0.585 0.000 1.277 201 G CA 0.190 45.520 45.100 0.383 0.000 0.910 201 G HN 0.988 nan 8.290 nan 0.000 0.576 202 G N -2.404 106.611 108.800 0.359 0.000 2.741 202 G HA2 0.393 4.349 3.960 -0.008 0.000 0.222 202 G HA3 0.393 4.349 3.960 -0.008 0.000 0.222 202 G C -0.310 174.854 174.900 0.440 0.000 1.364 202 G CA 1.082 46.381 45.100 0.332 0.000 0.866 202 G HN 2.585 nan 8.290 nan 0.000 0.555 203 M N -1.325 118.543 119.600 0.447 0.000 2.578 203 M HA 0.738 5.214 4.480 -0.008 0.000 0.276 203 M C -1.045 175.498 176.300 0.404 0.000 1.245 203 M CA -0.824 54.681 55.300 0.342 0.000 0.871 203 M CB 1.746 34.462 32.600 0.195 0.000 1.722 203 M HN 0.741 nan 8.290 nan 0.000 0.473 204 L N 2.929 124.317 121.223 0.275 0.000 2.326 204 L HA 0.723 5.059 4.340 -0.008 0.000 0.278 204 L C -0.992 176.017 176.870 0.232 0.000 1.092 204 L CA -0.756 54.234 54.840 0.252 0.000 0.810 204 L CB 1.191 43.347 42.059 0.161 0.000 1.153 204 L HN 0.525 nan 8.230 nan 0.000 0.439 205 V N 2.859 122.940 119.914 0.278 0.000 2.876 205 V HA 0.466 4.582 4.120 -0.008 0.000 0.312 205 V C -0.353 175.964 176.094 0.371 0.000 1.085 205 V CA -0.909 61.585 62.300 0.323 0.000 0.945 205 V CB 2.330 34.399 31.823 0.409 0.000 1.017 205 V HN 0.627 nan 8.190 nan 0.000 0.428 206 R N 3.255 123.912 120.500 0.261 0.000 2.265 206 R HA 0.353 4.689 4.340 -0.008 0.000 0.319 206 R C -0.301 175.984 176.300 -0.025 0.000 1.006 206 R CA -0.110 56.075 56.100 0.141 0.000 0.880 206 R CB 0.566 30.869 30.300 0.006 0.000 1.077 206 R HN 0.777 nan 8.270 nan 0.000 0.454 207 N N 5.539 124.169 118.700 -0.117 0.000 2.434 207 N HA 0.204 4.940 4.740 -0.008 0.000 0.272 207 N C -1.930 173.166 175.510 -0.691 0.000 1.040 207 N CA -1.993 50.633 53.050 -0.707 0.000 0.956 207 N CB 1.590 39.724 38.487 -0.588 0.000 1.108 207 N HN 0.435 nan 8.380 nan 0.000 0.481 208 P HA -0.035 nan 4.420 nan 0.000 0.234 208 P C 1.117 178.140 177.300 -0.462 0.000 1.167 208 P CA 0.445 63.188 63.100 -0.595 0.000 0.763 208 P CB 0.512 31.882 31.700 -0.549 0.000 0.835 209 L N -0.877 120.034 121.223 -0.519 0.000 2.554 209 L HA 0.106 4.442 4.340 -0.008 0.000 0.226 209 L C 0.885 177.633 176.870 -0.202 0.000 1.137 209 L CA 0.703 55.354 54.840 -0.314 0.000 0.863 209 L CB -1.120 40.763 42.059 -0.294 0.000 0.985 209 L HN -0.085 nan 8.230 nan 0.000 0.451 210 S N 0.624 116.205 115.700 -0.197 0.000 2.549 210 S HA 0.221 4.686 4.470 -0.008 0.000 0.283 210 S C 0.699 175.224 174.600 -0.125 0.000 1.320 210 S CA -0.340 57.806 58.200 -0.089 0.000 1.058 210 S CB 0.834 64.015 63.200 -0.031 0.000 0.882 210 S HN 0.234 nan 8.310 nan 0.000 0.498 211 R N 1.870 122.323 120.500 -0.080 0.000 2.641 211 R HA 0.132 4.467 4.340 -0.008 0.000 0.269 211 R C 0.916 177.117 176.300 -0.165 0.000 1.074 211 R CA -0.530 55.496 56.100 -0.124 0.000 1.133 211 R CB 0.195 30.456 30.300 -0.067 0.000 1.029 211 R HN 0.556 nan 8.270 nan 0.000 0.488 212 N N 0.401 118.915 118.700 -0.310 0.000 2.453 212 N HA -0.121 4.614 4.740 -0.008 0.000 0.183 212 N C 1.213 176.687 175.510 -0.059 0.000 1.041 212 N CA 1.309 54.115 53.050 -0.406 0.000 0.900 212 N CB -0.061 37.813 38.487 -1.022 0.000 0.961 212 N HN 0.530 nan 8.380 nan 0.000 0.443 213 S N -1.567 114.113 115.700 -0.034 0.000 2.561 213 S HA 0.017 4.482 4.470 -0.008 0.000 0.225 213 S C 0.939 175.836 174.600 0.496 0.000 0.977 213 S CA -0.002 58.322 58.200 0.206 0.000 0.926 213 S CB 0.055 63.200 63.200 -0.092 0.000 0.769 213 S HN 0.169 nan 8.310 nan 0.000 0.533 214 T N 0.320 115.083 114.554 0.348 0.000 2.876 214 T HA 0.305 4.651 4.350 -0.008 0.000 0.289 214 T C -0.308 174.459 174.700 0.112 0.000 1.014 214 T CA -0.700 61.610 62.100 0.351 0.000 0.986 214 T CB 1.261 70.265 68.868 0.226 0.000 1.021 214 T HN 0.264 nan 8.240 nan 0.000 0.458 215 H N 3.113 122.179 119.070 -0.007 0.000 2.524 215 H HA 0.207 4.761 4.556 -0.004 0.000 0.280 215 H C 0.586 175.892 175.328 -0.037 0.000 1.018 215 H CA -0.039 55.866 56.048 -0.239 0.000 1.165 215 H CB 0.271 29.871 29.762 -0.270 0.000 1.411 215 H HN 0.778 nan 8.280 nan 0.000 0.569 216 E N 0.867 121.148 120.200 0.135 0.000 2.452 216 E HA 0.101 4.446 4.350 -0.008 0.000 0.261 216 E C -0.511 176.139 176.600 0.084 0.000 0.987 216 E CA 0.296 56.741 56.400 0.075 0.000 0.926 216 E CB 0.940 30.664 29.700 0.039 0.000 0.934 216 E HN 0.221 nan 8.360 nan 0.000 0.452 217 M N 1.963 121.584 119.600 0.035 0.000 2.658 217 M HA 0.381 4.856 4.480 -0.008 0.000 0.295 217 M C -1.473 174.828 176.300 0.002 0.000 1.248 217 M CA -0.968 54.417 55.300 0.143 0.000 0.843 217 M CB 2.092 34.794 32.600 0.169 0.000 1.749 217 M HN 0.487 nan 8.290 nan 0.000 0.464 218 Y N -0.016 120.416 120.300 0.220 0.000 2.341 218 Y HA 0.293 4.841 4.550 -0.003 0.000 0.338 218 Y C -0.866 175.150 175.900 0.194 0.000 0.965 218 Y CA -0.386 57.810 58.100 0.160 0.000 1.108 218 Y CB 1.128 39.555 38.460 -0.055 0.000 1.180 218 Y HN 0.579 nan 8.280 nan 0.000 0.458 219 W N 7.644 129.033 121.300 0.148 0.000 2.485 219 W HA 0.471 5.130 4.660 -0.003 0.000 0.315 219 W C -0.965 175.701 176.519 0.245 0.000 1.304 219 W CA -1.569 55.890 57.345 0.190 0.000 1.345 219 W CB -0.283 29.283 29.460 0.178 0.000 1.368 219 W HN 0.417 nan 8.180 nan 0.000 0.497 220 I N 2.842 123.498 120.570 0.143 0.000 2.648 220 I HA 0.518 4.684 4.170 -0.008 0.000 0.304 220 I C 1.211 176.988 176.117 -0.566 0.000 1.009 220 I CA -0.581 60.569 61.300 -0.249 0.000 1.114 220 I CB 1.801 39.641 38.000 -0.266 0.000 1.293 220 I HN 0.353 nan 8.210 nan 0.000 0.449 221 S N 1.800 116.820 115.700 -1.132 0.000 2.406 221 S HA 0.028 4.494 4.470 -0.008 0.000 0.228 221 S C 0.670 174.965 174.600 -0.508 0.000 1.020 221 S CA 0.583 57.962 58.200 -1.369 0.000 0.965 221 S CB -0.726 61.576 63.200 -1.497 0.000 0.798 221 S HN 0.761 nan 8.310 nan 0.000 0.488 222 N N 2.538 121.034 118.700 -0.340 0.000 3.229 222 N HA 0.602 5.338 4.740 -0.008 0.000 0.275 222 N C 0.063 175.523 175.510 -0.083 0.000 1.225 222 N CA 0.269 53.214 53.050 -0.176 0.000 1.119 222 N CB 0.623 39.015 38.487 -0.159 0.000 1.392 222 N HN 0.619 nan 8.380 nan 0.000 0.520 223 G N -0.717 108.064 108.800 -0.033 0.000 2.328 223 G HA2 0.477 4.432 3.960 -0.008 0.000 0.295 223 G HA3 0.477 4.432 3.960 -0.008 0.000 0.295 223 G C -1.196 173.747 174.900 0.072 0.000 1.413 223 G CA -0.666 44.449 45.100 0.026 0.000 0.817 223 G HN 0.253 nan 8.290 nan 0.000 0.546 224 T N -2.796 111.805 114.554 0.078 0.000 2.812 224 T HA 1.034 5.379 4.350 -0.008 0.000 0.294 224 T C 0.291 175.042 174.700 0.087 0.000 1.159 224 T CA 0.102 62.256 62.100 0.090 0.000 1.008 224 T CB 1.751 70.657 68.868 0.064 0.000 1.289 224 T HN 2.691 nan 8.240 nan 0.000 0.514 225 G N 0.502 109.350 108.800 0.081 0.000 2.359 225 G HA2 0.210 4.165 3.960 -0.008 0.000 0.303 225 G HA3 0.210 4.165 3.960 -0.008 0.000 0.303 225 G C -1.790 173.149 174.900 0.064 0.000 1.293 225 G CA -0.904 44.237 45.100 0.069 0.000 0.964 225 G HN 0.912 nan 8.290 nan 0.000 0.531 226 N N 0.404 119.137 118.700 0.056 0.000 2.462 226 N HA 0.333 5.068 4.740 -0.008 0.000 0.242 226 N C 1.649 177.189 175.510 0.049 0.000 1.010 226 N CA -0.504 52.574 53.050 0.046 0.000 0.939 226 N CB 0.893 39.404 38.487 0.039 0.000 1.127 226 N HN 0.457 nan 8.380 nan 0.000 0.509 227 I N 2.871 123.465 120.570 0.039 0.000 2.179 227 I HA -0.281 3.885 4.170 -0.008 0.000 0.242 227 I C 2.014 178.155 176.117 0.039 0.000 1.088 227 I CA 0.870 62.191 61.300 0.035 0.000 1.357 227 I CB 0.046 38.045 38.000 -0.002 0.000 1.051 227 I HN 0.336 nan 8.210 nan 0.000 0.409 228 V N 0.010 119.943 119.914 0.031 0.000 2.287 228 V HA -0.350 3.765 4.120 -0.008 0.000 0.248 228 V C 2.619 178.742 176.094 0.048 0.000 1.053 228 V CA 2.344 64.666 62.300 0.038 0.000 1.027 228 V CB -0.710 31.131 31.823 0.030 0.000 0.646 228 V HN 0.477 nan 8.190 nan 0.000 0.447 229 S N 0.384 116.111 115.700 0.044 0.000 2.353 229 S HA -0.238 4.228 4.470 -0.008 0.000 0.222 229 S C 2.351 176.984 174.600 0.054 0.000 1.035 229 S CA 2.348 60.575 58.200 0.046 0.000 1.025 229 S CB -0.475 62.750 63.200 0.042 0.000 0.902 229 S HN 0.846 nan 8.310 nan 0.000 0.440 230 S N 0.764 116.502 115.700 0.062 0.000 2.370 230 S HA -0.081 4.384 4.470 -0.008 0.000 0.226 230 S C 1.871 176.522 174.600 0.084 0.000 1.033 230 S CA 1.498 59.742 58.200 0.074 0.000 1.011 230 S CB -1.034 62.220 63.200 0.090 0.000 0.852 230 S HN 0.363 nan 8.310 nan 0.000 0.457 231 V N 3.367 123.340 119.914 0.098 0.000 2.295 231 V HA -0.173 3.943 4.120 -0.008 0.000 0.246 231 V C 2.609 178.791 176.094 0.147 0.000 1.049 231 V CA 2.083 64.472 62.300 0.149 0.000 1.024 231 V CB -1.079 30.818 31.823 0.124 0.000 0.648 231 V HN 0.506 nan 8.190 nan 0.000 0.447 232 N N -0.132 118.624 118.700 0.093 0.000 2.223 232 N HA -0.127 4.608 4.740 -0.008 0.000 0.185 232 N C 1.795 177.332 175.510 0.045 0.000 1.016 232 N CA 1.513 54.606 53.050 0.072 0.000 0.863 232 N CB -0.346 38.175 38.487 0.056 0.000 0.983 232 N HN 0.452 nan 8.380 nan 0.000 0.429 233 M N 0.069 119.690 119.600 0.035 0.000 2.117 233 M HA -0.104 4.371 4.480 -0.008 0.000 0.262 233 M C 2.013 178.292 176.300 -0.036 0.000 1.065 233 M CA 1.067 56.372 55.300 0.009 0.000 1.114 233 M CB -0.215 32.395 32.600 0.017 0.000 1.361 233 M HN -0.086 nan 8.290 nan 0.000 0.408 234 V N -0.369 119.513 119.914 -0.052 0.000 2.358 234 V HA -0.222 3.893 4.120 -0.008 0.000 0.246 234 V C 2.338 178.246 176.094 -0.311 0.000 1.047 234 V CA 1.994 64.171 62.300 -0.206 0.000 1.035 234 V CB -0.713 30.953 31.823 -0.262 0.000 0.658 234 V HN 0.425 nan 8.190 nan 0.000 0.452 235 S N -0.406 115.228 115.700 -0.110 0.000 2.370 235 S HA -0.204 4.261 4.470 -0.008 0.000 0.226 235 S C 2.099 176.664 174.600 -0.059 0.000 1.033 235 S CA 1.511 59.683 58.200 -0.048 0.000 1.011 235 S CB -0.313 62.960 63.200 0.122 0.000 0.852 235 S HN 0.532 nan 8.310 nan 0.000 0.457 236 R N 0.316 120.801 120.500 -0.026 0.000 2.075 236 R HA 0.014 4.350 4.340 -0.008 0.000 0.232 236 R C 2.374 178.660 176.300 -0.022 0.000 1.126 236 R CA 1.002 57.103 56.100 0.002 0.000 0.963 236 R CB -0.565 29.742 30.300 0.011 0.000 0.858 236 R HN 0.286 nan 8.270 nan 0.000 0.435 237 L N 1.276 122.453 121.223 -0.077 0.000 1.989 237 L HA -0.177 4.159 4.340 -0.008 0.000 0.211 237 L C 1.976 178.776 176.870 -0.116 0.000 1.071 237 L CA 1.757 56.538 54.840 -0.098 0.000 0.749 237 L CB -0.394 41.582 42.059 -0.139 0.000 0.890 237 L HN 0.126 nan 8.230 nan 0.000 0.431 238 L N -1.331 119.767 121.223 -0.208 0.000 2.131 238 L HA -0.214 4.122 4.340 -0.008 0.000 0.210 238 L C 2.507 179.371 176.870 -0.010 0.000 1.092 238 L CA 1.046 55.769 54.840 -0.196 0.000 0.759 238 L CB -0.561 41.162 42.059 -0.559 0.000 0.903 238 L HN 0.334 nan 8.230 nan 0.000 0.435 239 L N -0.213 121.072 121.223 0.102 0.000 2.056 239 L HA -0.202 4.134 4.340 -0.008 0.000 0.207 239 L C 2.344 179.353 176.870 0.233 0.000 1.078 239 L CA 1.355 56.374 54.840 0.299 0.000 0.749 239 L CB -0.531 41.695 42.059 0.278 0.000 0.901 239 L HN 0.325 nan 8.230 nan 0.000 0.433 240 N N 0.395 119.167 118.700 0.120 0.000 2.223 240 N HA -0.184 4.552 4.740 -0.008 0.000 0.185 240 N C 1.860 177.436 175.510 0.110 0.000 1.016 240 N CA 1.188 54.299 53.050 0.102 0.000 0.863 240 N CB 0.046 38.563 38.487 0.051 0.000 0.983 240 N HN 0.128 nan 8.380 nan 0.000 0.429 241 R N -1.162 119.386 120.500 0.079 0.000 2.280 241 R HA -0.029 4.306 4.340 -0.008 0.000 0.207 241 R C 1.227 177.692 176.300 0.275 0.000 1.043 241 R CA 0.479 56.640 56.100 0.101 0.000 1.006 241 R CB -0.255 30.028 30.300 -0.028 0.000 0.885 241 R HN 0.283 nan 8.270 nan 0.000 0.467 242 F N 0.556 120.683 119.950 0.294 0.000 2.134 242 F HA -0.176 4.345 4.527 -0.009 0.000 0.299 242 F C 2.709 178.564 175.800 0.092 0.000 1.097 242 F CA 1.785 59.837 58.000 0.087 0.000 1.264 242 F CB -0.562 38.380 39.000 -0.098 0.000 1.001 242 F HN 0.070 nan 8.300 nan 0.000 0.479 243 T N -2.666 112.048 114.554 0.266 0.000 3.022 243 T HA 0.174 4.520 4.350 -0.008 0.000 0.250 243 T C 0.773 175.547 174.700 0.122 0.000 1.060 243 T CA -0.331 61.867 62.100 0.164 0.000 1.013 243 T CB -0.592 68.350 68.868 0.123 0.000 0.982 243 T HN 0.118 nan 8.240 nan 0.000 0.508 244 M N 1.526 121.197 119.600 0.118 0.000 2.252 244 M HA 0.315 4.790 4.480 -0.008 0.000 0.333 244 M C -0.114 176.257 176.300 0.119 0.000 1.111 244 M CA 0.340 55.694 55.300 0.089 0.000 1.140 244 M CB -0.692 31.942 32.600 0.056 0.000 1.538 244 M HN 0.058 nan 8.290 nan 0.000 0.448 245 T N 0.814 115.433 114.554 0.109 0.000 3.429 245 T HA -0.196 4.150 4.350 -0.008 0.000 0.417 245 T C -0.264 174.497 174.700 0.102 0.000 0.767 245 T CA 0.946 63.102 62.100 0.093 0.000 2.141 245 T CB -2.162 66.740 68.868 0.057 0.000 1.699 245 T HN 0.915 nan 8.240 nan 0.000 0.685 246 H N 4.144 123.231 119.070 0.028 0.000 3.157 246 H HA 0.172 4.723 4.556 -0.008 0.000 0.299 246 H C 0.927 176.258 175.328 0.004 0.000 0.961 246 H CA 0.739 56.794 56.048 0.012 0.000 1.428 246 H CB 0.380 30.154 29.762 0.020 0.000 1.459 246 H HN 0.381 nan 8.280 nan 0.000 0.566 247 R N 3.545 124.022 120.500 -0.039 0.000 2.865 247 R HA -0.230 4.105 4.340 -0.008 0.000 0.269 247 R C -0.505 175.487 176.300 -0.513 0.000 0.915 247 R CA 0.378 56.342 56.100 -0.227 0.000 0.715 247 R CB -1.319 28.865 30.300 -0.193 0.000 1.735 247 R HN 0.724 nan 8.270 nan 0.000 0.506 248 R N 2.266 122.641 120.500 -0.209 0.000 2.643 248 R HA 0.152 4.487 4.340 -0.008 0.000 0.270 248 R C -1.528 174.680 176.300 -0.153 0.000 1.061 248 R CA -1.309 54.711 56.100 -0.132 0.000 1.107 248 R CB 0.214 30.525 30.300 0.017 0.000 0.999 248 R HN 0.219 nan 8.270 nan 0.000 0.460 249 P HA -0.031 nan 4.420 nan 0.000 0.267 249 P C -0.580 176.671 177.300 -0.082 0.000 1.200 249 P CA 0.126 63.155 63.100 -0.118 0.000 0.772 249 P CB 0.351 31.995 31.700 -0.092 0.000 0.855 250 T N 3.951 118.455 114.554 -0.084 0.000 2.752 250 T HA 0.207 4.553 4.350 -0.008 0.000 0.295 250 T C 0.576 175.247 174.700 -0.048 0.000 0.923 250 T CA -0.058 62.006 62.100 -0.059 0.000 1.112 250 T CB -0.297 68.535 68.868 -0.059 0.000 0.884 250 T HN 0.160 nan 8.240 nan 0.000 0.525 251 I N 4.109 124.659 120.570 -0.033 0.000 2.342 251 I HA 0.336 4.501 4.170 -0.008 0.000 0.291 251 I C 0.746 176.854 176.117 -0.016 0.000 1.010 251 I CA -0.287 60.999 61.300 -0.023 0.000 1.308 251 I CB 0.708 38.699 38.000 -0.015 0.000 1.400 251 I HN 0.650 nan 8.210 nan 0.000 0.488 252 E N 4.321 124.513 120.200 -0.013 0.000 2.299 252 E HA 0.343 4.689 4.350 -0.008 0.000 0.265 252 E C -0.590 176.012 176.600 0.003 0.000 0.911 252 E CA -1.087 55.311 56.400 -0.004 0.000 0.789 252 E CB 2.681 32.380 29.700 -0.001 0.000 1.246 252 E HN 0.343 nan 8.360 nan 0.000 0.427 253 K N 1.636 122.041 120.400 0.008 0.000 2.401 253 K HA -0.011 4.305 4.320 -0.008 0.000 0.278 253 K C -0.303 176.311 176.600 0.022 0.000 1.018 253 K CA -0.196 56.100 56.287 0.016 0.000 0.981 253 K CB 0.573 33.083 32.500 0.017 0.000 0.933 253 K HN 0.380 nan 8.250 nan 0.000 0.477 254 D N 2.142 122.561 120.400 0.032 0.000 2.360 254 D HA 0.015 4.651 4.640 -0.008 0.000 0.242 254 D C -0.337 175.998 176.300 0.059 0.000 1.184 254 D CA -0.391 53.635 54.000 0.044 0.000 0.930 254 D CB 0.928 41.763 40.800 0.058 0.000 1.161 254 D HN 0.288 nan 8.370 nan 0.000 0.447 255 V N 0.083 120.038 119.914 0.068 0.000 2.843 255 V HA 0.259 4.374 4.120 -0.008 0.000 0.305 255 V C 0.043 176.207 176.094 0.116 0.000 1.065 255 V CA -0.505 61.850 62.300 0.092 0.000 1.116 255 V CB 1.253 33.141 31.823 0.109 0.000 0.968 255 V HN 0.512 nan 8.190 nan 0.000 0.487 256 D N 3.026 123.498 120.400 0.120 0.000 2.425 256 D HA 0.382 5.017 4.640 -0.008 0.000 0.240 256 D C 0.077 176.461 176.300 0.140 0.000 1.080 256 D CA -0.414 53.666 54.000 0.133 0.000 0.836 256 D CB 1.426 42.296 40.800 0.118 0.000 1.125 256 D HN 0.611 nan 8.370 nan 0.000 0.525 257 L N 3.283 124.579 121.223 0.122 0.000 2.728 257 L HA 0.332 4.667 4.340 -0.008 0.000 0.238 257 L C 1.632 178.538 176.870 0.061 0.000 1.143 257 L CA 0.017 54.935 54.840 0.129 0.000 0.937 257 L CB -0.213 41.935 42.059 0.149 0.000 1.225 257 L HN 0.716 nan 8.230 nan 0.000 0.507 258 G N 1.544 110.325 108.800 -0.031 0.000 2.627 258 G HA2 -0.236 3.720 3.960 -0.008 0.000 0.312 258 G HA3 -0.236 3.720 3.960 -0.008 0.000 0.312 258 G C -0.028 174.675 174.900 -0.328 0.000 1.299 258 G CA 0.137 45.085 45.100 -0.253 0.000 0.989 258 G HN 0.700 nan 8.290 nan 0.000 0.547 259 A N -1.590 121.171 122.820 -0.098 0.000 2.547 259 A HA 0.931 5.247 4.320 -0.008 0.000 0.298 259 A C 0.777 178.474 177.584 0.188 0.000 1.062 259 A CA 1.320 53.308 52.037 -0.081 0.000 0.748 259 A CB 0.856 19.721 19.000 -0.226 0.000 1.288 259 A HN 3.175 nan 8.150 nan 0.000 0.396 260 G N 0.707 109.674 108.800 0.277 0.000 2.661 260 G HA2 0.455 4.411 3.960 -0.008 0.000 0.685 260 G HA3 0.455 4.411 3.960 -0.008 0.000 0.685 260 G C 0.004 175.126 174.900 0.370 0.000 1.298 260 G CA 0.228 45.547 45.100 0.366 0.000 0.855 260 G HN 2.496 nan 8.290 nan 0.000 0.560 261 T N -1.321 113.352 114.554 0.199 0.000 2.849 261 T HA 0.741 5.086 4.350 -0.008 0.000 0.284 261 T C 0.773 175.384 174.700 -0.148 0.000 1.004 261 T CA -0.069 61.931 62.100 -0.166 0.000 1.021 261 T CB 1.700 70.436 68.868 -0.219 0.000 1.013 261 T HN 0.798 nan 8.240 nan 0.000 0.527 262 R N 0.000 120.293 120.500 -0.345 0.000 2.786 262 R HA 0.000 4.335 4.340 -0.008 0.000 0.208 262 R CA 0.000 55.941 56.100 -0.264 0.000 0.921 262 R CB 0.000 30.051 30.300 -0.415 0.000 0.687 262 R HN 0.000 nan 8.270 nan 0.000 0.535