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 2iez_1_A DATA FIRST_RESID 6 DATA SEQUENCE YDYLIKLLAL GDSGVGKTTF LYRYTDNKFN PKFITTVGID FREKRVVYDX DATA SEQUENCE XXXXXXSGKA FKVHLQLWDT AGLERFRSLT TAFFRDAMGF LLMFDLTSQQ DATA SEQUENCE SFLNVRNWMS QLQANAYcEN PDIVLIGNKA DLPDQREVNE RQARELAEKY DATA SEQUENCE GIPYFETSAA TGQNVEKSVE TLLDLIMKRM EKcVE 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 6 Y HA 0.000 nan 4.550 nan 0.000 0.201 6 Y C 0.000 175.874 175.900 -0.043 0.000 1.272 6 Y CA 0.000 58.083 58.100 -0.029 0.000 1.940 6 Y CB 0.000 38.444 38.460 -0.026 0.000 1.050 7 D N 1.318 121.800 120.400 0.138 0.000 2.119 7 D HA -0.009 4.630 4.640 -0.001 0.000 0.231 7 D C -0.474 175.829 176.300 0.005 0.000 0.999 7 D CA 1.744 55.788 54.000 0.074 0.000 0.915 7 D CB 0.062 40.984 40.800 0.203 0.000 1.017 7 D HN 0.456 nan 8.370 nan 0.000 0.437 8 Y N -0.525 119.837 120.300 0.103 0.000 2.562 8 Y HA 0.433 4.982 4.550 -0.001 0.000 0.343 8 Y C -0.196 175.744 175.900 0.066 0.000 1.025 8 Y CA -0.868 57.283 58.100 0.084 0.000 1.082 8 Y CB 1.736 40.226 38.460 0.050 0.000 1.264 8 Y HN -0.107 nan 8.280 nan 0.000 0.478 9 L N 4.002 125.343 121.223 0.196 0.000 2.264 9 L HA 0.572 4.911 4.340 -0.001 0.000 0.287 9 L C -1.437 175.489 176.870 0.093 0.000 1.039 9 L CA -0.033 54.863 54.840 0.093 0.000 0.829 9 L CB -0.194 41.875 42.059 0.017 0.000 1.211 9 L HN 0.495 nan 8.230 nan 0.000 0.427 10 I N 5.308 125.926 120.570 0.079 0.000 2.339 10 I HA 0.344 4.513 4.170 -0.001 0.000 0.290 10 I C -0.173 175.965 176.117 0.035 0.000 0.994 10 I CA -0.523 60.808 61.300 0.051 0.000 1.191 10 I CB 1.398 39.424 38.000 0.043 0.000 1.343 10 I HN 0.514 nan 8.210 nan 0.000 0.458 11 K N 7.976 128.386 120.400 0.017 0.000 2.263 11 K HA 0.591 4.910 4.320 -0.001 0.000 0.272 11 K C -1.361 175.237 176.600 -0.003 0.000 1.033 11 K CA -0.484 55.800 56.287 -0.004 0.000 0.884 11 K CB 0.893 33.376 32.500 -0.028 0.000 1.107 11 K HN 0.601 nan 8.250 nan 0.000 0.460 12 L N 5.504 126.725 121.223 -0.003 0.000 2.334 12 L HA 0.513 4.852 4.340 -0.001 0.000 0.276 12 L C -0.510 176.327 176.870 -0.055 0.000 1.014 12 L CA -1.066 53.784 54.840 0.017 0.000 0.815 12 L CB 1.563 43.647 42.059 0.043 0.000 1.268 12 L HN 0.470 nan 8.230 nan 0.000 0.428 13 L N 2.391 123.591 121.223 -0.037 0.000 2.329 13 L HA 0.671 5.010 4.340 -0.001 0.000 0.279 13 L C 0.017 176.835 176.870 -0.086 0.000 1.014 13 L CA -0.637 54.084 54.840 -0.198 0.000 0.814 13 L CB 1.929 43.747 42.059 -0.402 0.000 1.257 13 L HN 0.674 nan 8.230 nan 0.000 0.424 14 A N 5.281 128.087 122.820 -0.023 0.000 2.294 14 A HA 0.715 5.035 4.320 -0.001 0.000 0.316 14 A C -0.546 176.986 177.584 -0.085 0.000 1.359 14 A CA -0.314 51.697 52.037 -0.044 0.000 0.956 14 A CB 0.157 19.159 19.000 0.003 0.000 1.155 14 A HN 0.637 nan 8.150 nan 0.000 0.544 15 L N 2.009 123.122 121.223 -0.183 0.000 2.313 15 L HA 0.919 5.258 4.340 -0.001 0.000 0.268 15 L C 0.650 177.376 176.870 -0.240 0.000 1.010 15 L CA -0.346 54.332 54.840 -0.270 0.000 0.814 15 L CB 2.185 43.986 42.059 -0.430 0.000 1.304 15 L HN 1.026 nan 8.230 nan 0.000 0.441 16 G N 0.549 109.185 108.800 -0.274 0.000 2.335 16 G HA2 0.001 3.960 3.960 -0.001 0.000 0.592 16 G HA3 0.001 3.960 3.960 -0.001 0.000 0.592 16 G C -1.902 172.901 174.900 -0.161 0.000 1.442 16 G CA -1.041 43.946 45.100 -0.188 0.000 0.976 16 G HN 0.521 nan 8.290 nan 0.000 0.652 17 D N 0.447 120.782 120.400 -0.108 0.000 2.362 17 D HA 0.502 5.141 4.640 -0.001 0.000 0.242 17 D C 1.130 177.393 176.300 -0.061 0.000 1.132 17 D CA 0.480 54.430 54.000 -0.083 0.000 0.907 17 D CB 0.778 41.549 40.800 -0.049 0.000 1.195 17 D HN 0.503 nan 8.370 nan 0.000 0.429 18 S N 0.335 116.000 115.700 -0.057 0.000 2.566 18 S HA 0.358 4.827 4.470 -0.001 0.000 0.280 18 S C 1.590 176.173 174.600 -0.028 0.000 1.343 18 S CA 0.179 58.351 58.200 -0.046 0.000 1.036 18 S CB 0.702 63.876 63.200 -0.044 0.000 0.866 18 S HN 0.812 nan 8.310 nan 0.000 0.526 19 G N 0.233 109.018 108.800 -0.024 0.000 2.184 19 G HA2 -0.283 3.677 3.960 -0.001 0.000 0.264 19 G HA3 -0.283 3.677 3.960 -0.001 0.000 0.264 19 G C 0.695 175.590 174.900 -0.007 0.000 0.975 19 G CA 0.264 45.356 45.100 -0.013 0.000 0.642 19 G HN 0.625 nan 8.290 nan 0.000 0.536 20 V N 0.240 120.145 119.914 -0.015 0.000 2.809 20 V HA 0.374 4.493 4.120 -0.001 0.000 0.256 20 V C 2.231 178.312 176.094 -0.022 0.000 1.080 20 V CA 2.464 64.754 62.300 -0.018 0.000 1.102 20 V CB -0.214 31.590 31.823 -0.031 0.000 0.705 20 V HN 2.081 nan 8.190 nan 0.000 0.475 21 G N 0.395 109.190 108.800 -0.008 0.000 2.141 21 G HA2 -0.203 3.756 3.960 -0.001 0.000 0.164 21 G HA3 -0.203 3.756 3.960 -0.001 0.000 0.164 21 G C 0.732 175.676 174.900 0.073 0.000 1.009 21 G CA 0.345 45.464 45.100 0.033 0.000 0.677 21 G HN 0.513 nan 8.290 nan 0.000 0.508 22 K N -0.704 119.708 120.400 0.019 0.000 2.057 22 K HA -0.023 4.296 4.320 -0.001 0.000 0.206 22 K C 2.115 178.798 176.600 0.138 0.000 1.050 22 K CA 1.685 57.997 56.287 0.041 0.000 0.935 22 K CB -0.570 31.904 32.500 -0.043 0.000 0.715 22 K HN 0.201 nan 8.250 nan 0.000 0.439 23 T N 1.667 116.276 114.554 0.091 0.000 2.708 23 T HA -0.125 4.224 4.350 -0.001 0.000 0.266 23 T C 1.981 176.770 174.700 0.148 0.000 1.037 23 T CA 2.083 64.246 62.100 0.104 0.000 1.146 23 T CB -0.571 68.326 68.868 0.048 0.000 0.865 23 T HN 0.376 nan 8.240 nan 0.000 0.435 24 T N 2.046 116.672 114.554 0.120 0.000 2.622 24 T HA -0.106 4.243 4.350 -0.001 0.000 0.266 24 T C 1.567 176.397 174.700 0.216 0.000 1.047 24 T CA 1.283 63.461 62.100 0.130 0.000 1.159 24 T CB -0.838 68.079 68.868 0.081 0.000 0.863 24 T HN 0.314 nan 8.240 nan 0.000 0.422 25 F N 1.552 121.542 119.950 0.065 0.000 2.111 25 F HA -0.204 4.323 4.527 -0.001 0.000 0.300 25 F C 1.939 177.801 175.800 0.104 0.000 1.088 25 F CA 1.397 59.431 58.000 0.056 0.000 1.243 25 F CB -0.338 38.663 39.000 0.002 0.000 0.996 25 F HN 0.085 nan 8.300 nan 0.000 0.483 26 L N -1.930 119.479 121.223 0.311 0.000 2.162 26 L HA -0.157 4.182 4.340 -0.001 0.000 0.205 26 L C 2.225 179.222 176.870 0.211 0.000 1.086 26 L CA 0.999 55.998 54.840 0.265 0.000 0.778 26 L CB -1.077 41.134 42.059 0.252 0.000 0.928 26 L HN 0.214 nan 8.230 nan 0.000 0.446 27 Y N 1.627 121.974 120.300 0.077 0.000 1.993 27 Y HA -0.351 4.198 4.550 -0.001 0.000 0.267 27 Y C 2.808 178.714 175.900 0.010 0.000 1.155 27 Y CA 1.865 59.988 58.100 0.037 0.000 1.105 27 Y CB -0.217 38.259 38.460 0.026 0.000 0.960 27 Y HN -0.064 nan 8.280 nan 0.000 0.486 28 R N -1.325 119.204 120.500 0.049 0.000 2.115 28 R HA -0.186 4.153 4.340 -0.001 0.000 0.230 28 R C 2.198 178.425 176.300 -0.121 0.000 1.111 28 R CA 1.425 57.465 56.100 -0.099 0.000 0.976 28 R CB -0.789 29.550 30.300 0.066 0.000 0.870 28 R HN 0.549 nan 8.270 nan 0.000 0.445 29 Y N 1.233 121.420 120.300 -0.189 0.000 2.181 29 Y HA -0.223 4.326 4.550 -0.001 0.000 0.288 29 Y C 2.346 178.160 175.900 -0.144 0.000 1.146 29 Y CA 1.744 59.726 58.100 -0.197 0.000 1.164 29 Y CB -0.473 37.833 38.460 -0.255 0.000 0.982 29 Y HN -0.134 nan 8.280 nan 0.000 0.515 30 T N -0.712 113.653 114.554 -0.315 0.000 2.857 30 T HA -0.088 4.262 4.350 -0.001 0.000 0.266 30 T C 0.612 175.114 174.700 -0.330 0.000 1.048 30 T CA 1.495 63.377 62.100 -0.363 0.000 1.139 30 T CB -0.272 68.535 68.868 -0.101 0.000 0.874 30 T HN 0.590 nan 8.240 nan 0.000 0.455 31 D N 0.208 120.425 120.400 -0.305 0.000 2.946 31 D HA -0.099 4.540 4.640 -0.001 0.000 0.202 31 D C -0.190 175.999 176.300 -0.185 0.000 1.068 31 D CA 0.856 54.703 54.000 -0.256 0.000 1.011 31 D CB -1.211 39.449 40.800 -0.235 0.000 1.105 31 D HN 0.380 nan 8.370 nan 0.000 0.425 32 N N -0.380 118.230 118.700 -0.150 0.000 2.380 32 N HA 0.373 5.112 4.740 -0.001 0.000 0.290 32 N C 0.348 175.839 175.510 -0.032 0.000 1.236 32 N CA -0.508 52.500 53.050 -0.069 0.000 0.780 32 N CB 1.181 39.654 38.487 -0.024 0.000 1.438 32 N HN -0.121 nan 8.380 nan 0.000 0.491 33 K N 0.256 120.669 120.400 0.021 0.000 2.576 33 K HA 0.235 4.555 4.320 -0.001 0.000 0.209 33 K C -0.698 175.963 176.600 0.102 0.000 1.049 33 K CA -0.213 56.100 56.287 0.043 0.000 1.140 33 K CB 0.067 32.587 32.500 0.032 0.000 0.871 33 K HN 0.341 nan 8.250 nan 0.000 0.479 34 F N 1.893 121.825 119.950 -0.030 0.000 2.371 34 F HA 0.290 4.816 4.527 -0.001 0.000 0.363 34 F C -0.320 175.469 175.800 -0.018 0.000 1.122 34 F CA -0.775 57.210 58.000 -0.025 0.000 1.129 34 F CB 0.483 39.468 39.000 -0.025 0.000 1.173 34 F HN -0.082 nan 8.300 nan 0.000 0.489 35 N N 6.833 125.239 118.700 -0.491 0.000 2.700 35 N HA 0.299 5.039 4.740 -0.001 0.000 0.242 35 N C -2.991 172.274 175.510 -0.407 0.000 1.541 35 N CA -1.276 51.562 53.050 -0.353 0.000 0.764 35 N CB 0.545 38.955 38.487 -0.128 0.000 1.319 35 N HN 0.217 nan 8.380 nan 0.000 0.518 36 P HA 0.207 nan 4.420 nan 0.000 0.271 36 P C -0.871 176.123 177.300 -0.511 0.000 1.226 36 P CA 0.170 62.943 63.100 -0.545 0.000 0.765 36 P CB 1.012 32.359 31.700 -0.589 0.000 0.835 37 K N 2.410 122.510 120.400 -0.500 0.000 2.207 37 K HA 0.534 4.853 4.320 -0.001 0.000 0.255 37 K C -0.754 175.530 176.600 -0.526 0.000 0.941 37 K CA -0.524 55.541 56.287 -0.370 0.000 0.825 37 K CB 1.320 33.717 32.500 -0.172 0.000 1.119 37 K HN 0.308 nan 8.250 nan 0.000 0.430 38 F N 3.155 123.101 119.950 -0.005 0.000 2.382 38 F HA 0.445 4.971 4.527 -0.001 0.000 0.361 38 F C -0.214 175.595 175.800 0.015 0.000 1.109 38 F CA -0.708 57.296 58.000 0.006 0.000 1.031 38 F CB 0.692 39.702 39.000 0.016 0.000 1.234 38 F HN 0.166 nan 8.300 nan 0.000 0.445 39 I N 2.161 122.817 120.570 0.143 0.000 2.465 39 I HA 0.418 4.587 4.170 -0.001 0.000 0.291 39 I C 0.123 176.298 176.117 0.098 0.000 1.014 39 I CA -0.295 61.065 61.300 0.101 0.000 1.093 39 I CB 2.317 40.346 38.000 0.048 0.000 1.267 39 I HN 0.496 nan 8.210 nan 0.000 0.431 40 T N 3.157 117.774 114.554 0.104 0.000 2.938 40 T HA 0.613 4.962 4.350 -0.001 0.000 0.285 40 T C -0.341 174.404 174.700 0.076 0.000 1.028 40 T CA -0.402 61.754 62.100 0.094 0.000 1.005 40 T CB 1.332 70.270 68.868 0.117 0.000 1.157 40 T HN 0.697 nan 8.240 nan 0.000 0.550 41 T N -0.269 114.322 114.554 0.062 0.000 2.895 41 T HA 0.783 5.132 4.350 -0.001 0.000 0.283 41 T C -0.796 173.928 174.700 0.041 0.000 1.014 41 T CA -0.601 61.524 62.100 0.042 0.000 1.037 41 T CB 1.236 70.122 68.868 0.030 0.000 1.006 41 T HN 0.380 nan 8.240 nan 0.000 0.468 42 V N 1.083 121.006 119.914 0.015 0.000 3.007 42 V HA 0.946 5.066 4.120 -0.001 0.000 0.311 42 V C 0.402 176.492 176.094 -0.007 0.000 1.120 42 V CA -0.320 61.975 62.300 -0.007 0.000 0.980 42 V CB 2.181 33.958 31.823 -0.077 0.000 1.033 42 V HN 1.455 nan 8.190 nan 0.000 0.429 43 G N 2.250 111.052 108.800 0.004 0.000 2.576 43 G HA2 0.738 4.698 3.960 -0.001 0.000 0.290 43 G HA3 0.738 4.698 3.960 -0.001 0.000 0.290 43 G C -1.692 173.242 174.900 0.057 0.000 1.442 43 G CA -0.432 44.684 45.100 0.027 0.000 0.792 43 G HN 1.052 nan 8.290 nan 0.000 0.491 44 I N -1.599 119.035 120.570 0.107 0.000 2.785 44 I HA 0.886 5.056 4.170 -0.001 0.000 0.302 44 I C -1.165 175.080 176.117 0.213 0.000 1.069 44 I CA -1.029 60.388 61.300 0.194 0.000 1.045 44 I CB 2.739 40.902 38.000 0.272 0.000 1.236 44 I HN 0.672 nan 8.210 nan 0.000 0.429 45 D N 3.261 123.782 120.400 0.202 0.000 2.752 45 D HA 0.559 5.199 4.640 -0.001 0.000 0.313 45 D C -1.284 174.918 176.300 -0.163 0.000 1.225 45 D CA -0.353 53.644 54.000 -0.005 0.000 0.976 45 D CB 2.441 43.195 40.800 -0.077 0.000 1.443 45 D HN 0.665 nan 8.370 nan 0.000 0.515 46 F N -1.863 117.746 119.950 -0.568 0.000 2.711 46 F HA 0.753 5.279 4.527 -0.001 0.000 0.313 46 F C -1.634 173.921 175.800 -0.409 0.000 1.141 46 F CA -1.021 56.543 58.000 -0.727 0.000 0.941 46 F CB 1.664 39.648 39.000 -1.693 0.000 1.349 46 F HN 0.301 nan 8.300 nan 0.000 0.464 47 R N 1.169 121.555 120.500 -0.190 0.000 2.725 47 R HA 0.470 4.809 4.340 -0.001 0.000 0.277 47 R C -1.654 174.667 176.300 0.035 0.000 0.987 47 R CA -0.991 55.006 56.100 -0.172 0.000 0.901 47 R CB 2.676 32.911 30.300 -0.108 0.000 1.207 47 R HN 0.847 nan 8.270 nan 0.000 0.463 48 E N 1.669 121.874 120.200 0.009 0.000 2.207 48 E HA 0.390 4.739 4.350 -0.001 0.000 0.270 48 E C -1.338 175.249 176.600 -0.022 0.000 0.927 48 E CA -0.778 55.656 56.400 0.058 0.000 0.799 48 E CB 1.567 31.331 29.700 0.106 0.000 1.172 48 E HN 0.278 nan 8.360 nan 0.000 0.404 49 K N 1.749 122.125 120.400 -0.040 0.000 2.464 49 K HA 0.437 4.756 4.320 -0.001 0.000 0.253 49 K C -1.512 175.006 176.600 -0.138 0.000 0.933 49 K CA -0.594 55.651 56.287 -0.069 0.000 0.801 49 K CB 1.446 33.932 32.500 -0.024 0.000 1.271 49 K HN 0.364 nan 8.250 nan 0.000 0.430 50 R N 2.491 122.896 120.500 -0.158 0.000 2.337 50 R HA 0.503 4.842 4.340 -0.001 0.000 0.319 50 R C -1.109 175.162 176.300 -0.048 0.000 0.954 50 R CA -0.875 55.108 56.100 -0.195 0.000 0.840 50 R CB 1.387 31.526 30.300 -0.269 0.000 1.164 50 R HN 0.258 nan 8.270 nan 0.000 0.472 51 V N 2.785 122.706 119.914 0.013 0.000 2.914 51 V HA 0.421 4.541 4.120 -0.001 0.000 0.314 51 V C -0.051 176.110 176.094 0.111 0.000 1.084 51 V CA -1.051 61.285 62.300 0.059 0.000 0.963 51 V CB 2.458 34.325 31.823 0.073 0.000 1.025 51 V HN 0.352 nan 8.190 nan 0.000 0.432 52 V N 3.003 122.983 119.914 0.109 0.000 2.407 52 V HA 0.330 4.449 4.120 -0.001 0.000 0.278 52 V C -0.818 175.386 176.094 0.183 0.000 1.037 52 V CA -0.463 61.919 62.300 0.136 0.000 0.900 52 V CB 1.022 32.891 31.823 0.076 0.000 0.983 52 V HN 0.779 nan 8.190 nan 0.000 0.459 53 Y N 4.390 124.762 120.300 0.119 0.000 2.331 53 Y HA 0.454 5.003 4.550 -0.001 0.000 0.338 53 Y C 0.247 176.237 175.900 0.150 0.000 0.992 53 Y CA -0.584 57.593 58.100 0.128 0.000 1.121 53 Y CB 1.051 39.597 38.460 0.144 0.000 1.184 53 Y HN 0.712 nan 8.280 nan 0.000 0.469 63 G N 2.728 111.525 108.800 -0.005 0.000 2.768 63 G HA2 -0.053 3.906 3.960 -0.001 0.000 0.666 63 G HA3 -0.053 3.906 3.960 -0.001 0.000 0.666 63 G C -0.865 174.014 174.900 -0.034 0.000 1.162 63 G CA -0.760 44.327 45.100 -0.021 0.000 1.226 63 G HN 0.251 nan 8.290 nan 0.000 0.535 64 K N 0.235 120.633 120.400 -0.003 0.000 2.258 64 K HA 0.587 4.906 4.320 -0.001 0.000 0.264 64 K C 0.696 177.160 176.600 -0.227 0.000 1.007 64 K CA 0.432 56.640 56.287 -0.132 0.000 0.941 64 K CB 1.143 33.596 32.500 -0.077 0.000 0.966 64 K HN 0.952 nan 8.250 nan 0.000 0.480 65 A N 3.473 126.036 122.820 -0.428 0.000 2.267 65 A HA 0.518 4.838 4.320 -0.001 0.000 0.315 65 A C -1.160 176.156 177.584 -0.446 0.000 1.297 65 A CA -0.584 51.277 52.037 -0.294 0.000 0.865 65 A CB -0.100 18.799 19.000 -0.167 0.000 1.165 65 A HN 0.552 nan 8.150 nan 0.000 0.513 66 F N 1.482 121.500 119.950 0.112 0.000 2.467 66 F HA 0.392 4.918 4.527 -0.001 0.000 0.336 66 F C 0.567 176.437 175.800 0.116 0.000 1.123 66 F CA -0.575 57.494 58.000 0.115 0.000 0.964 66 F CB 2.260 41.345 39.000 0.140 0.000 1.136 66 F HN 0.439 nan 8.300 nan 0.000 0.447 67 K N 2.788 123.348 120.400 0.267 0.000 2.378 67 K HA 0.433 4.753 4.320 -0.001 0.000 0.288 67 K C -0.984 175.762 176.600 0.243 0.000 1.057 67 K CA -0.118 56.301 56.287 0.219 0.000 0.971 67 K CB 0.659 33.262 32.500 0.171 0.000 0.975 67 K HN 0.356 nan 8.250 nan 0.000 0.475 68 V N 3.877 123.931 119.914 0.233 0.000 2.540 68 V HA 0.195 4.314 4.120 -0.001 0.000 0.302 68 V C -0.361 175.877 176.094 0.240 0.000 1.035 68 V CA -0.900 61.518 62.300 0.196 0.000 0.873 68 V CB 1.515 33.413 31.823 0.126 0.000 0.992 68 V HN 0.751 nan 8.190 nan 0.000 0.428 69 H N 4.909 124.006 119.070 0.045 0.000 2.541 69 H HA 0.476 5.031 4.556 -0.001 0.000 0.316 69 H C -0.903 174.450 175.328 0.041 0.000 1.043 69 H CA -0.522 55.554 56.048 0.046 0.000 1.232 69 H CB 1.742 31.530 29.762 0.045 0.000 1.406 69 H HN 0.427 nan 8.280 nan 0.000 0.469 70 L N 4.327 125.600 121.223 0.084 0.000 2.255 70 L HA 0.196 4.535 4.340 -0.001 0.000 0.289 70 L C 0.221 177.151 176.870 0.099 0.000 1.046 70 L CA -0.299 54.588 54.840 0.079 0.000 0.816 70 L CB 1.068 43.159 42.059 0.053 0.000 1.197 70 L HN 0.476 nan 8.230 nan 0.000 0.427 71 Q N 4.395 124.268 119.800 0.122 0.000 2.314 71 Q HA 0.433 4.773 4.340 -0.001 0.000 0.257 71 Q C -1.248 174.872 176.000 0.200 0.000 0.975 71 Q CA -0.578 55.304 55.803 0.131 0.000 0.933 71 Q CB 1.446 30.220 28.738 0.059 0.000 1.195 71 Q HN 0.435 nan 8.270 nan 0.000 0.426 72 L N 3.065 124.382 121.223 0.157 0.000 2.325 72 L HA 0.477 4.816 4.340 -0.001 0.000 0.281 72 L C -0.922 176.053 176.870 0.175 0.000 1.004 72 L CA -0.339 54.612 54.840 0.186 0.000 0.823 72 L CB 0.728 42.851 42.059 0.107 0.000 1.236 72 L HN 0.488 nan 8.230 nan 0.000 0.415 73 W N 1.473 122.831 121.300 0.097 0.000 2.509 73 W HA 0.624 5.283 4.660 -0.001 0.000 0.351 73 W C -0.150 176.413 176.519 0.073 0.000 1.107 73 W CA -0.073 57.342 57.345 0.116 0.000 1.264 73 W CB 1.334 30.836 29.460 0.070 0.000 1.312 73 W HN 0.324 nan 8.180 nan 0.000 0.608 74 D N -0.109 120.470 120.400 0.299 0.000 2.857 74 D HA 0.342 4.981 4.640 -0.001 0.000 0.227 74 D C -0.956 175.443 176.300 0.166 0.000 1.192 74 D CA -0.390 53.713 54.000 0.172 0.000 0.857 74 D CB 1.766 42.619 40.800 0.087 0.000 1.645 74 D HN 0.257 nan 8.370 nan 0.000 0.482 75 T N -0.131 114.493 114.554 0.116 0.000 2.867 75 T HA 0.874 5.223 4.350 -0.001 0.000 0.282 75 T C -0.137 174.600 174.700 0.062 0.000 1.000 75 T CA -0.719 61.434 62.100 0.089 0.000 1.042 75 T CB 1.674 70.580 68.868 0.063 0.000 0.973 75 T HN 0.409 nan 8.240 nan 0.000 0.465 76 A N 0.928 123.778 122.820 0.051 0.000 2.423 76 A HA 0.895 5.214 4.320 -0.001 0.000 0.304 76 A C 1.171 178.778 177.584 0.038 0.000 1.104 76 A CA -0.276 51.785 52.037 0.040 0.000 0.757 76 A CB 0.796 19.815 19.000 0.031 0.000 1.313 76 A HN 2.115 nan 8.150 nan 0.000 0.423 77 G N -0.176 108.650 108.800 0.044 0.000 2.328 77 G HA2 -0.258 3.701 3.960 -0.001 0.000 0.256 77 G HA3 -0.258 3.701 3.960 -0.001 0.000 0.256 77 G C 1.088 176.040 174.900 0.087 0.000 1.014 77 G CA 1.123 46.259 45.100 0.059 0.000 0.620 77 G HN 1.954 nan 8.290 nan 0.000 0.530 78 L N -0.543 120.725 121.223 0.075 0.000 2.324 78 L HA -0.282 4.057 4.340 -0.001 0.000 0.237 78 L C 2.222 179.178 176.870 0.144 0.000 1.137 78 L CA 3.479 58.379 54.840 0.100 0.000 0.855 78 L CB -1.646 40.457 42.059 0.072 0.000 0.961 78 L HN 0.416 nan 8.230 nan 0.000 0.446 79 E N -0.271 119.993 120.200 0.105 0.000 2.072 79 E HA -0.107 4.242 4.350 -0.001 0.000 0.190 79 E C 2.269 178.926 176.600 0.096 0.000 0.982 79 E CA 1.153 57.608 56.400 0.092 0.000 0.803 79 E CB -0.137 29.600 29.700 0.062 0.000 0.755 79 E HN 0.469 nan 8.360 nan 0.000 0.453 80 R N -0.645 119.915 120.500 0.100 0.000 2.119 80 R HA -0.182 4.157 4.340 -0.001 0.000 0.246 80 R C 2.238 178.611 176.300 0.123 0.000 1.146 80 R CA 1.568 57.726 56.100 0.097 0.000 0.962 80 R CB -0.678 29.681 30.300 0.100 0.000 0.863 80 R HN 0.247 nan 8.270 nan 0.000 0.442 81 F N 1.434 121.400 119.950 0.027 0.000 2.451 81 F HA -0.082 4.444 4.527 -0.001 0.000 0.299 81 F C 2.204 178.027 175.800 0.037 0.000 1.101 81 F CA 1.127 59.142 58.000 0.026 0.000 1.436 81 F CB 0.047 39.058 39.000 0.018 0.000 1.074 81 F HN -0.152 nan 8.300 nan 0.000 0.553 82 R N -0.540 119.963 120.500 0.005 0.000 2.080 82 R HA -0.073 4.267 4.340 -0.001 0.000 0.222 82 R C 2.650 178.913 176.300 -0.061 0.000 1.107 82 R CA 1.194 57.263 56.100 -0.052 0.000 0.980 82 R CB -0.393 29.927 30.300 0.033 0.000 0.879 82 R HN 0.383 nan 8.270 nan 0.000 0.439 83 S N 0.851 116.537 115.700 -0.024 0.000 2.419 83 S HA -0.161 4.308 4.470 -0.001 0.000 0.235 83 S C 1.937 176.504 174.600 -0.056 0.000 1.019 83 S CA 0.929 59.114 58.200 -0.024 0.000 0.982 83 S CB -0.272 62.925 63.200 -0.004 0.000 0.789 83 S HN 0.318 nan 8.310 nan 0.000 0.490 84 L N 1.245 122.409 121.223 -0.098 0.000 2.023 84 L HA -0.040 4.300 4.340 -0.001 0.000 0.205 84 L C 2.671 179.443 176.870 -0.162 0.000 1.073 84 L CA 1.902 56.660 54.840 -0.135 0.000 0.745 84 L CB -0.965 41.001 42.059 -0.154 0.000 0.900 84 L HN 0.275 nan 8.230 nan 0.000 0.435 85 T N -0.782 113.596 114.554 -0.293 0.000 2.665 85 T HA -0.225 4.124 4.350 -0.001 0.000 0.268 85 T C 1.733 176.532 174.700 0.166 0.000 1.035 85 T CA 2.122 64.155 62.100 -0.111 0.000 1.151 85 T CB -0.531 68.236 68.868 -0.169 0.000 0.862 85 T HN 0.437 nan 8.240 nan 0.000 0.438 86 T N 1.937 116.542 114.554 0.085 0.000 2.684 86 T HA -0.095 4.254 4.350 -0.001 0.000 0.267 86 T C 2.376 177.134 174.700 0.097 0.000 1.036 86 T CA 1.304 63.472 62.100 0.115 0.000 1.148 86 T CB -0.664 68.230 68.868 0.043 0.000 0.863 86 T HN 0.457 nan 8.240 nan 0.000 0.436 87 A N 0.762 123.594 122.820 0.020 0.000 1.917 87 A HA -0.103 4.216 4.320 -0.001 0.000 0.219 87 A C 2.030 179.605 177.584 -0.015 0.000 1.182 87 A CA 1.603 53.612 52.037 -0.046 0.000 0.633 87 A CB -0.990 17.925 19.000 -0.140 0.000 0.819 87 A HN 0.512 nan 8.150 nan 0.000 0.448 88 F N -1.266 118.610 119.950 -0.124 0.000 2.186 88 F HA -0.015 4.511 4.527 -0.001 0.000 0.299 88 F C 1.733 177.407 175.800 -0.210 0.000 1.090 88 F CA 1.424 59.304 58.000 -0.199 0.000 1.307 88 F CB -0.122 38.701 39.000 -0.294 0.000 1.019 88 F HN 0.211 nan 8.300 nan 0.000 0.489 89 F N -0.133 119.869 119.950 0.087 0.000 2.664 89 F HA 0.172 4.698 4.527 -0.001 0.000 0.296 89 F C 1.383 177.205 175.800 0.037 0.000 1.125 89 F CA 0.018 58.066 58.000 0.080 0.000 1.444 89 F CB -0.271 38.831 39.000 0.170 0.000 1.114 89 F HN -0.422 nan 8.300 nan 0.000 0.576 90 R N 1.493 122.080 120.500 0.144 0.000 2.758 90 R HA -0.114 4.226 4.340 -0.001 0.000 0.263 90 R C 0.100 176.426 176.300 0.044 0.000 1.010 90 R CA 0.566 56.712 56.100 0.076 0.000 1.114 90 R CB -0.022 30.291 30.300 0.022 0.000 0.985 90 R HN 0.193 nan 8.270 nan 0.000 0.439 91 D N -0.263 120.159 120.400 0.037 0.000 2.764 91 D HA -0.229 4.410 4.640 -0.001 0.000 0.223 91 D C -0.668 175.640 176.300 0.013 0.000 1.207 91 D CA 1.360 55.371 54.000 0.017 0.000 0.614 91 D CB -0.893 39.910 40.800 0.005 0.000 1.007 91 D HN 0.550 nan 8.370 nan 0.000 0.407 92 A N -0.257 122.588 122.820 0.043 0.000 2.310 92 A HA 0.632 4.951 4.320 -0.001 0.000 0.299 92 A C 1.103 178.681 177.584 -0.011 0.000 1.147 92 A CA -0.467 51.602 52.037 0.054 0.000 0.818 92 A CB 0.995 20.119 19.000 0.207 0.000 1.096 92 A HN 0.212 nan 8.150 nan 0.000 0.495 93 M N 1.427 121.013 119.600 -0.023 0.000 2.296 93 M HA 0.234 4.714 4.480 -0.001 0.000 0.291 93 M C 0.751 176.998 176.300 -0.089 0.000 1.013 93 M CA 0.630 55.885 55.300 -0.075 0.000 1.089 93 M CB 1.162 33.735 32.600 -0.045 0.000 1.677 93 M HN 0.774 nan 8.290 nan 0.000 0.584 94 G N 0.115 108.913 108.800 -0.003 0.000 2.740 94 G HA2 0.582 4.541 3.960 -0.001 0.000 0.296 94 G HA3 0.582 4.541 3.960 -0.001 0.000 0.296 94 G C -1.662 173.434 174.900 0.328 0.000 1.439 94 G CA -0.359 44.781 45.100 0.067 0.000 1.066 94 G HN 0.133 nan 8.290 nan 0.000 0.527 95 F N 2.462 122.435 119.950 0.037 0.000 2.347 95 F HA 0.323 4.849 4.527 -0.001 0.000 0.366 95 F C 0.494 176.310 175.800 0.028 0.000 1.107 95 F CA -0.856 57.178 58.000 0.057 0.000 1.058 95 F CB 1.811 40.892 39.000 0.135 0.000 1.236 95 F HN 0.047 nan 8.300 nan 0.000 0.456 96 L N 6.090 127.381 121.223 0.114 0.000 2.462 96 L HA 0.136 4.475 4.340 -0.001 0.000 0.283 96 L C -0.171 176.659 176.870 -0.067 0.000 1.166 96 L CA 0.001 54.831 54.840 -0.018 0.000 0.964 96 L CB 0.149 42.149 42.059 -0.098 0.000 1.294 96 L HN 0.557 nan 8.230 nan 0.000 0.449 97 L N 5.920 127.147 121.223 0.007 0.000 2.352 97 L HA 0.371 4.711 4.340 -0.001 0.000 0.272 97 L C 0.269 177.139 176.870 -0.001 0.000 1.109 97 L CA -0.143 54.706 54.840 0.015 0.000 0.952 97 L CB 0.087 42.226 42.059 0.133 0.000 1.314 97 L HN 0.547 nan 8.230 nan 0.000 0.427 98 M N 2.084 121.618 119.600 -0.110 0.000 2.478 98 M HA 0.649 5.128 4.480 -0.001 0.000 0.327 98 M C -0.859 175.412 176.300 -0.049 0.000 1.187 98 M CA -0.607 54.578 55.300 -0.191 0.000 1.022 98 M CB 1.541 33.923 32.600 -0.363 0.000 1.629 98 M HN 0.293 nan 8.290 nan 0.000 0.461 99 F N -1.740 118.198 119.950 -0.021 0.000 2.764 99 F HA 0.787 5.313 4.527 -0.001 0.000 0.347 99 F C -1.008 174.804 175.800 0.019 0.000 1.151 99 F CA -1.283 56.723 58.000 0.010 0.000 1.021 99 F CB 0.603 39.654 39.000 0.084 0.000 1.438 99 F HN 0.467 nan 8.300 nan 0.000 0.516 100 D N 0.582 121.170 120.400 0.314 0.000 2.198 100 D HA 0.339 4.978 4.640 -0.001 0.000 0.245 100 D C 0.675 177.187 176.300 0.352 0.000 1.079 100 D CA -0.242 53.868 54.000 0.183 0.000 0.854 100 D CB 1.779 42.654 40.800 0.126 0.000 1.148 100 D HN 0.678 nan 8.370 nan 0.000 0.456 101 L N 1.974 123.308 121.223 0.184 0.000 2.201 101 L HA -0.085 4.255 4.340 -0.001 0.000 0.212 101 L C 2.015 178.968 176.870 0.139 0.000 1.105 101 L CA 1.213 56.182 54.840 0.215 0.000 0.775 101 L CB -0.167 41.961 42.059 0.115 0.000 0.913 101 L HN 0.529 nan 8.230 nan 0.000 0.440 102 T N -4.939 109.676 114.554 0.102 0.000 3.235 102 T HA 0.101 4.450 4.350 -0.001 0.000 0.251 102 T C 0.468 175.209 174.700 0.068 0.000 1.060 102 T CA -0.137 62.003 62.100 0.067 0.000 0.949 102 T CB 0.127 69.022 68.868 0.047 0.000 1.020 102 T HN 0.079 nan 8.240 nan 0.000 0.564 103 S N 0.070 115.830 115.700 0.100 0.000 2.649 103 S HA 0.323 4.792 4.470 -0.001 0.000 0.274 103 S C 0.260 174.923 174.600 0.104 0.000 1.176 103 S CA -0.679 57.574 58.200 0.088 0.000 0.988 103 S CB 1.910 65.162 63.200 0.087 0.000 1.071 103 S HN 0.360 nan 8.310 nan 0.000 0.478 104 Q N 2.680 122.517 119.800 0.062 0.000 2.331 104 Q HA 0.051 4.390 4.340 -0.001 0.000 0.203 104 Q C 1.386 177.444 176.000 0.097 0.000 0.944 104 Q CA 0.858 56.695 55.803 0.055 0.000 0.892 104 Q CB 0.064 28.808 28.738 0.011 0.000 0.983 104 Q HN 0.843 nan 8.270 nan 0.000 0.482 105 Q N -0.799 119.045 119.800 0.073 0.000 2.297 105 Q HA -0.052 4.287 4.340 -0.001 0.000 0.204 105 Q C 1.916 177.956 176.000 0.066 0.000 0.962 105 Q CA 1.154 56.994 55.803 0.061 0.000 0.879 105 Q CB 0.299 29.061 28.738 0.039 0.000 0.947 105 Q HN 0.207 nan 8.270 nan 0.000 0.462 106 S N -0.024 115.736 115.700 0.101 0.000 2.406 106 S HA -0.091 4.378 4.470 -0.001 0.000 0.228 106 S C 1.321 175.998 174.600 0.128 0.000 1.020 106 S CA 0.657 58.936 58.200 0.132 0.000 0.965 106 S CB -0.118 63.207 63.200 0.208 0.000 0.798 106 S HN 0.408 nan 8.310 nan 0.000 0.488 107 F N 1.699 121.586 119.950 -0.105 0.000 2.270 107 F HA 0.175 4.701 4.527 -0.001 0.000 0.295 107 F C 1.672 177.388 175.800 -0.141 0.000 1.087 107 F CA 0.667 58.490 58.000 -0.296 0.000 1.365 107 F CB -0.177 38.528 39.000 -0.492 0.000 1.056 107 F HN 0.063 nan 8.300 nan 0.000 0.506 108 L N 0.312 121.555 121.223 0.034 0.000 1.994 108 L HA -0.275 4.064 4.340 -0.001 0.000 0.208 108 L C 2.116 178.944 176.870 -0.071 0.000 1.071 108 L CA 1.702 56.535 54.840 -0.010 0.000 0.745 108 L CB -0.813 41.278 42.059 0.053 0.000 0.892 108 L HN 0.106 nan 8.230 nan 0.000 0.431 109 N N -0.811 117.870 118.700 -0.032 0.000 2.166 109 N HA -0.163 4.576 4.740 -0.001 0.000 0.186 109 N C 1.751 177.259 175.510 -0.003 0.000 1.019 109 N CA 1.025 54.070 53.050 -0.008 0.000 0.856 109 N CB -0.422 38.062 38.487 -0.006 0.000 0.993 109 N HN 0.046 nan 8.380 nan 0.000 0.426 110 V N 0.751 120.616 119.914 -0.082 0.000 2.261 110 V HA -0.227 3.892 4.120 -0.001 0.000 0.246 110 V C 2.423 178.444 176.094 -0.122 0.000 1.047 110 V CA 1.637 63.888 62.300 -0.081 0.000 1.015 110 V CB -0.392 31.335 31.823 -0.160 0.000 0.642 110 V HN 0.282 nan 8.190 nan 0.000 0.446 111 R N 0.114 120.408 120.500 -0.344 0.000 2.105 111 R HA -0.178 4.161 4.340 -0.001 0.000 0.239 111 R C 2.039 178.287 176.300 -0.087 0.000 1.135 111 R CA 1.920 57.843 56.100 -0.295 0.000 0.967 111 R CB -0.193 29.870 30.300 -0.395 0.000 0.861 111 R HN 0.580 nan 8.270 nan 0.000 0.442 112 N N -1.024 117.659 118.700 -0.029 0.000 2.376 112 N HA -0.146 4.593 4.740 -0.001 0.000 0.177 112 N C 1.086 176.645 175.510 0.083 0.000 1.024 112 N CA 0.810 53.877 53.050 0.029 0.000 0.893 112 N CB -0.241 38.268 38.487 0.038 0.000 0.980 112 N HN 0.345 nan 8.380 nan 0.000 0.439 113 W N 1.479 122.740 121.300 -0.065 0.000 2.576 113 W HA 0.195 4.854 4.660 -0.001 0.000 0.270 113 W C 1.946 178.444 176.519 -0.036 0.000 1.255 113 W CA 0.564 57.885 57.345 -0.040 0.000 1.314 113 W CB 0.013 29.451 29.460 -0.036 0.000 1.101 113 W HN -0.095 nan 8.180 nan 0.000 0.595 114 M N -0.837 118.771 119.600 0.013 0.000 2.288 114 M HA -0.131 4.348 4.480 -0.001 0.000 0.266 114 M C 2.353 178.629 176.300 -0.040 0.000 1.072 114 M CA 1.474 56.682 55.300 -0.153 0.000 1.132 114 M CB -0.622 31.773 32.600 -0.342 0.000 1.386 114 M HN -0.085 nan 8.290 nan 0.000 0.432 115 S N 0.339 116.041 115.700 0.003 0.000 2.383 115 S HA -0.119 4.350 4.470 -0.001 0.000 0.227 115 S C 1.766 176.349 174.600 -0.029 0.000 1.026 115 S CA 1.198 59.423 58.200 0.041 0.000 0.981 115 S CB -0.027 63.190 63.200 0.029 0.000 0.818 115 S HN 0.501 nan 8.310 nan 0.000 0.472 116 Q N 0.046 119.780 119.800 -0.109 0.000 2.403 116 Q HA 0.224 4.563 4.340 -0.001 0.000 0.203 116 Q C -0.217 175.646 176.000 -0.227 0.000 0.932 116 Q CA -0.079 55.636 55.803 -0.147 0.000 0.945 116 Q CB 0.062 28.717 28.738 -0.138 0.000 1.045 116 Q HN 0.488 nan 8.270 nan 0.000 0.511 117 L N 2.745 123.799 121.223 -0.282 0.000 2.678 117 L HA -0.040 4.299 4.340 -0.001 0.000 0.276 117 L C 0.086 176.869 176.870 -0.145 0.000 1.142 117 L CA 0.292 54.954 54.840 -0.298 0.000 0.961 117 L CB 0.144 42.033 42.059 -0.282 0.000 1.291 117 L HN 0.070 nan 8.230 nan 0.000 0.476 118 Q N 3.734 123.449 119.800 -0.142 0.000 2.381 118 Q HA 0.300 4.639 4.340 -0.001 0.000 0.243 118 Q C 0.353 176.311 176.000 -0.069 0.000 1.154 118 Q CA -0.511 55.240 55.803 -0.086 0.000 0.899 118 Q CB 0.863 29.554 28.738 -0.079 0.000 1.396 118 Q HN 0.718 nan 8.270 nan 0.000 0.485 119 A N 4.256 127.050 122.820 -0.043 0.000 2.548 119 A HA 0.022 4.341 4.320 -0.001 0.000 0.247 119 A C 0.174 177.745 177.584 -0.023 0.000 1.067 119 A CA -0.182 51.840 52.037 -0.025 0.000 0.757 119 A CB 0.174 19.173 19.000 -0.002 0.000 0.996 119 A HN 0.682 nan 8.150 nan 0.000 0.504 120 N N 0.955 119.640 118.700 -0.025 0.000 2.562 120 N HA 0.503 5.242 4.740 -0.001 0.000 0.299 120 N C 0.352 175.864 175.510 0.004 0.000 1.344 120 N CA 0.140 53.179 53.050 -0.018 0.000 0.914 120 N CB 0.103 38.572 38.487 -0.029 0.000 1.101 120 N HN 0.749 nan 8.380 nan 0.000 0.527 121 A N -0.189 122.635 122.820 0.007 0.000 2.388 121 A HA 0.095 4.415 4.320 -0.001 0.000 0.257 121 A C 0.875 178.492 177.584 0.054 0.000 1.095 121 A CA -0.312 51.748 52.037 0.038 0.000 0.791 121 A CB -0.258 18.759 19.000 0.029 0.000 1.029 121 A HN 0.693 nan 8.150 nan 0.000 0.489 122 Y N 2.214 122.500 120.300 -0.023 0.000 2.002 122 Y HA -0.344 4.206 4.550 -0.001 0.000 0.268 122 Y C 2.452 178.337 175.900 -0.026 0.000 1.177 122 Y CA 2.628 60.714 58.100 -0.023 0.000 1.111 122 Y CB -0.731 37.718 38.460 -0.018 0.000 0.952 122 Y HN 0.642 nan 8.280 nan 0.000 0.491 123 c N 0.478 118.995 118.600 -0.139 0.000 2.456 123 c HA -0.016 4.554 4.570 -0.001 0.000 0.279 123 c C 2.562 176.551 174.090 -0.168 0.000 1.427 123 c CA 1.251 57.438 56.329 -0.236 0.000 1.778 123 c CB -1.530 40.963 42.510 -0.028 0.000 1.842 123 c HN 0.753 nan 8.230 nan 0.000 0.531 124 E N 0.850 120.986 120.200 -0.107 0.000 2.318 124 E HA 0.050 4.399 4.350 -0.001 0.000 0.193 124 E C 0.345 176.875 176.600 -0.116 0.000 0.998 124 E CA 0.214 56.565 56.400 -0.082 0.000 0.859 124 E CB -0.096 29.581 29.700 -0.039 0.000 0.812 124 E HN 0.528 nan 8.360 nan 0.000 0.492 125 N N 2.737 121.346 118.700 -0.152 0.000 2.452 125 N HA 0.061 4.801 4.740 -0.001 0.000 0.266 125 N C -2.501 172.869 175.510 -0.235 0.000 1.175 125 N CA -1.211 51.737 53.050 -0.170 0.000 0.945 125 N CB 0.810 39.218 38.487 -0.133 0.000 1.063 125 N HN 0.136 nan 8.380 nan 0.000 0.472 126 P HA 0.033 nan 4.420 nan 0.000 0.268 126 P C -0.398 176.688 177.300 -0.358 0.000 1.205 126 P CA -0.025 62.835 63.100 -0.401 0.000 0.771 126 P CB 0.916 32.137 31.700 -0.797 0.000 0.858 127 D N 1.893 122.146 120.400 -0.246 0.000 2.357 127 D HA 0.340 4.980 4.640 -0.001 0.000 0.242 127 D C 0.533 176.775 176.300 -0.097 0.000 1.153 127 D CA 0.413 54.332 54.000 -0.135 0.000 0.918 127 D CB 0.767 41.523 40.800 -0.073 0.000 1.181 127 D HN 0.274 nan 8.370 nan 0.000 0.435 128 I N 0.185 120.767 120.570 0.020 0.000 2.769 128 I HA 0.314 4.484 4.170 -0.001 0.000 0.298 128 I C -0.845 175.355 176.117 0.139 0.000 1.128 128 I CA -0.966 60.420 61.300 0.143 0.000 1.031 128 I CB 2.564 40.674 38.000 0.184 0.000 1.235 128 I HN -0.082 nan 8.210 nan 0.000 0.423 129 V N 5.074 125.088 119.914 0.167 0.000 2.623 129 V HA 0.324 4.443 4.120 -0.001 0.000 0.304 129 V C -0.573 175.620 176.094 0.165 0.000 1.054 129 V CA -0.619 61.776 62.300 0.158 0.000 0.882 129 V CB 2.182 34.100 31.823 0.158 0.000 1.002 129 V HN 0.456 nan 8.190 nan 0.000 0.424 130 L N 7.006 128.348 121.223 0.198 0.000 2.313 130 L HA 0.567 4.906 4.340 -0.001 0.000 0.282 130 L C -0.547 176.459 176.870 0.226 0.000 1.092 130 L CA 0.790 55.775 54.840 0.241 0.000 0.831 130 L CB 0.257 42.512 42.059 0.325 0.000 1.159 130 L HN 0.532 nan 8.230 nan 0.000 0.442 131 I N 4.617 125.239 120.570 0.085 0.000 2.509 131 I HA 0.504 4.673 4.170 -0.001 0.000 0.293 131 I C 0.371 176.197 176.117 -0.485 0.000 1.020 131 I CA -0.648 60.606 61.300 -0.077 0.000 1.088 131 I CB 1.966 39.846 38.000 -0.199 0.000 1.267 131 I HN 0.703 nan 8.210 nan 0.000 0.430 132 G N 3.644 112.145 108.800 -0.498 0.000 2.522 132 G HA2 0.364 4.324 3.960 -0.001 0.000 0.318 132 G HA3 0.364 4.324 3.960 -0.001 0.000 0.318 132 G C -0.885 173.776 174.900 -0.398 0.000 1.192 132 G CA -0.345 44.180 45.100 -0.957 0.000 0.988 132 G HN 0.571 nan 8.290 nan 0.000 0.480 133 N N 1.223 119.698 118.700 -0.375 0.000 2.458 133 N HA 0.372 5.111 4.740 -0.001 0.000 0.271 133 N C 0.073 175.552 175.510 -0.051 0.000 1.210 133 N CA -0.484 52.491 53.050 -0.125 0.000 0.978 133 N CB 0.520 38.949 38.487 -0.096 0.000 1.206 133 N HN 0.486 nan 8.380 nan 0.000 0.536 134 K N -0.427 119.981 120.400 0.013 0.000 4.854 134 K HA -0.160 4.159 4.320 -0.001 0.000 0.338 134 K C -0.863 175.754 176.600 0.029 0.000 1.013 134 K CA 0.591 56.894 56.287 0.027 0.000 1.072 134 K CB -1.725 30.789 32.500 0.025 0.000 1.642 134 K HN 0.546 nan 8.250 nan 0.000 0.426 135 A N 1.254 124.096 122.820 0.037 0.000 2.431 135 A HA 0.011 4.330 4.320 -0.001 0.000 0.239 135 A C 1.304 178.911 177.584 0.039 0.000 1.230 135 A CA 0.396 52.458 52.037 0.042 0.000 0.928 135 A CB 0.203 19.234 19.000 0.052 0.000 1.006 135 A HN 0.645 nan 8.150 nan 0.000 0.520 136 D N -0.121 120.301 120.400 0.036 0.000 2.349 136 D HA 0.048 4.687 4.640 -0.001 0.000 0.224 136 D C 0.173 176.489 176.300 0.026 0.000 1.029 136 D CA 0.264 54.283 54.000 0.031 0.000 0.879 136 D CB 0.038 40.856 40.800 0.030 0.000 0.906 136 D HN 0.387 nan 8.370 nan 0.000 0.528 137 L N 1.384 122.624 121.223 0.027 0.000 2.529 137 L HA 0.243 4.582 4.340 -0.001 0.000 0.246 137 L C -1.929 174.956 176.870 0.025 0.000 1.394 137 L CA -1.266 53.589 54.840 0.024 0.000 0.906 137 L CB 2.089 44.162 42.059 0.023 0.000 1.170 137 L HN -0.232 nan 8.230 nan 0.000 0.501 138 P HA -0.009 nan 4.420 nan 0.000 0.235 138 P C 0.508 177.818 177.300 0.017 0.000 1.177 138 P CA 0.529 63.642 63.100 0.022 0.000 0.785 138 P CB 0.502 32.214 31.700 0.021 0.000 0.885 139 D N 0.135 120.544 120.400 0.015 0.000 2.350 139 D HA -0.090 4.550 4.640 -0.001 0.000 0.216 139 D C 1.086 177.393 176.300 0.012 0.000 0.968 139 D CA 1.048 55.055 54.000 0.012 0.000 0.894 139 D CB -0.203 40.604 40.800 0.011 0.000 0.909 139 D HN 0.324 nan 8.370 nan 0.000 0.520 140 Q N -0.625 119.185 119.800 0.015 0.000 2.141 140 Q HA 0.244 4.583 4.340 -0.001 0.000 0.248 140 Q C -0.313 175.699 176.000 0.020 0.000 0.834 140 Q CA -0.263 55.550 55.803 0.017 0.000 1.096 140 Q CB 1.043 29.793 28.738 0.019 0.000 1.189 140 Q HN -0.048 nan 8.270 nan 0.000 0.471 141 R N 1.043 121.553 120.500 0.018 0.000 2.343 141 R HA 0.049 4.388 4.340 -0.001 0.000 0.326 141 R C 0.207 176.510 176.300 0.005 0.000 1.055 141 R CA 0.371 56.482 56.100 0.018 0.000 0.961 141 R CB 0.403 30.712 30.300 0.015 0.000 0.978 141 R HN 0.325 nan 8.270 nan 0.000 0.443 142 E N 1.413 121.618 120.200 0.008 0.000 2.474 142 E HA 0.051 4.400 4.350 -0.001 0.000 0.195 142 E C -0.395 176.178 176.600 -0.046 0.000 1.039 142 E CA 0.050 56.443 56.400 -0.011 0.000 0.881 142 E CB 0.888 30.589 29.700 0.002 0.000 0.970 142 E HN 0.199 nan 8.360 nan 0.000 0.486 143 V N 2.235 122.125 119.914 -0.040 0.000 2.448 143 V HA 0.237 4.356 4.120 -0.001 0.000 0.295 143 V C -0.477 175.556 176.094 -0.103 0.000 1.025 143 V CA -1.062 61.178 62.300 -0.101 0.000 0.859 143 V CB 1.618 33.438 31.823 -0.005 0.000 0.988 143 V HN 0.123 nan 8.190 nan 0.000 0.431 144 N N 3.317 121.910 118.700 -0.179 0.000 2.408 144 N HA 0.326 5.065 4.740 -0.001 0.000 0.280 144 N C 0.875 176.280 175.510 -0.175 0.000 1.002 144 N CA -0.480 52.483 53.050 -0.144 0.000 0.907 144 N CB 2.055 40.463 38.487 -0.131 0.000 1.161 144 N HN 0.650 nan 8.380 nan 0.000 0.488 145 E N 1.736 121.866 120.200 -0.116 0.000 2.065 145 E HA -0.225 4.124 4.350 -0.001 0.000 0.201 145 E C 0.975 177.463 176.600 -0.186 0.000 1.016 145 E CA 1.451 57.773 56.400 -0.130 0.000 0.818 145 E CB 0.047 29.691 29.700 -0.093 0.000 0.749 145 E HN 0.441 nan 8.360 nan 0.000 0.453 146 R N 0.423 120.834 120.500 -0.147 0.000 2.237 146 R HA -0.088 4.252 4.340 -0.001 0.000 0.219 146 R C 1.586 177.806 176.300 -0.134 0.000 1.080 146 R CA 0.691 56.713 56.100 -0.131 0.000 0.995 146 R CB -0.049 30.200 30.300 -0.084 0.000 0.875 146 R HN 0.182 nan 8.270 nan 0.000 0.462 147 Q N -0.702 118.987 119.800 -0.185 0.000 2.211 147 Q HA 0.214 4.553 4.340 -0.001 0.000 0.231 147 Q C 0.397 176.150 176.000 -0.412 0.000 0.865 147 Q CA -0.151 55.511 55.803 -0.234 0.000 0.997 147 Q CB 0.899 29.487 28.738 -0.250 0.000 1.101 147 Q HN 0.306 nan 8.270 nan 0.000 0.468 148 A N -0.934 121.718 122.820 -0.280 0.000 1.999 148 A HA 0.172 4.491 4.320 -0.001 0.000 0.190 148 A C 1.503 179.071 177.584 -0.027 0.000 1.737 148 A CA -0.191 51.760 52.037 -0.143 0.000 1.257 148 A CB 0.208 19.084 19.000 -0.206 0.000 1.401 148 A HN 0.224 nan 8.150 nan 0.000 0.430 149 R N 0.716 121.087 120.500 -0.215 0.000 2.152 149 R HA -0.087 4.252 4.340 -0.001 0.000 0.232 149 R C 1.727 178.006 176.300 -0.035 0.000 1.117 149 R CA 1.565 57.462 56.100 -0.338 0.000 0.981 149 R CB -0.120 29.921 30.300 -0.432 0.000 0.870 149 R HN 0.649 nan 8.270 nan 0.000 0.451 150 E N 0.679 120.887 120.200 0.014 0.000 2.051 150 E HA -0.211 4.138 4.350 -0.001 0.000 0.192 150 E C 2.054 178.748 176.600 0.157 0.000 0.991 150 E CA 1.058 57.506 56.400 0.080 0.000 0.799 150 E CB -0.129 29.609 29.700 0.063 0.000 0.748 150 E HN 0.259 nan 8.360 nan 0.000 0.449 151 L N 0.452 121.801 121.223 0.210 0.000 2.083 151 L HA -0.121 4.218 4.340 -0.001 0.000 0.209 151 L C 2.176 179.232 176.870 0.310 0.000 1.083 151 L CA 1.610 56.608 54.840 0.263 0.000 0.752 151 L CB -0.116 42.079 42.059 0.228 0.000 0.899 151 L HN 0.026 nan 8.230 nan 0.000 0.433 152 A N -1.185 121.808 122.820 0.288 0.000 2.208 152 A HA -0.093 4.226 4.320 -0.001 0.000 0.209 152 A C 2.106 179.890 177.584 0.333 0.000 1.161 152 A CA 0.980 53.227 52.037 0.349 0.000 0.782 152 A CB -0.339 18.974 19.000 0.521 0.000 0.816 152 A HN 0.626 nan 8.150 nan 0.000 0.477 153 E N -0.218 120.147 120.200 0.274 0.000 2.216 153 E HA 0.013 4.363 4.350 -0.001 0.000 0.192 153 E C 1.648 178.336 176.600 0.147 0.000 0.973 153 E CA 0.433 56.952 56.400 0.198 0.000 0.851 153 E CB 0.018 29.811 29.700 0.155 0.000 0.804 153 E HN 0.476 nan 8.360 nan 0.000 0.477 154 K N -0.822 119.680 120.400 0.170 0.000 2.360 154 K HA -0.119 4.200 4.320 -0.001 0.000 0.201 154 K C 0.576 177.118 176.600 -0.096 0.000 1.046 154 K CA 1.081 57.399 56.287 0.052 0.000 0.945 154 K CB 0.148 32.706 32.500 0.097 0.000 0.750 154 K HN 0.239 nan 8.250 nan 0.000 0.464 155 Y N -2.057 118.284 120.300 0.069 0.000 2.441 155 Y HA 0.221 4.770 4.550 -0.001 0.000 0.266 155 Y C 1.009 176.947 175.900 0.063 0.000 1.093 155 Y CA 0.125 58.262 58.100 0.062 0.000 1.246 155 Y CB 1.641 40.145 38.460 0.072 0.000 1.262 155 Y HN 0.028 nan 8.280 nan 0.000 0.518 156 G N 1.977 110.901 108.800 0.207 0.000 2.204 156 G HA2 -0.246 3.713 3.960 -0.001 0.000 0.244 156 G HA3 -0.246 3.713 3.960 -0.001 0.000 0.244 156 G C -0.087 174.880 174.900 0.112 0.000 1.062 156 G CA 0.285 45.462 45.100 0.129 0.000 0.798 156 G HN 0.436 nan 8.290 nan 0.000 0.496 157 I N -2.623 118.029 120.570 0.136 0.000 2.603 157 I HA 0.829 4.998 4.170 -0.001 0.000 0.300 157 I C -2.310 173.815 176.117 0.012 0.000 1.017 157 I CA -3.272 58.084 61.300 0.094 0.000 1.098 157 I CB 2.052 40.134 38.000 0.136 0.000 1.279 157 I HN -0.105 nan 8.210 nan 0.000 0.437 158 P HA 0.296 nan 4.420 nan 0.000 0.274 158 P C -1.700 175.466 177.300 -0.224 0.000 1.256 158 P CA 0.003 62.903 63.100 -0.333 0.000 0.795 158 P CB 0.224 31.801 31.700 -0.205 0.000 1.038 159 Y N -1.731 118.464 120.300 -0.175 0.000 2.442 159 Y HA 0.739 5.288 4.550 -0.001 0.000 0.344 159 Y C -1.090 174.592 175.900 -0.363 0.000 0.976 159 Y CA -1.336 56.702 58.100 -0.102 0.000 1.040 159 Y CB 1.000 39.467 38.460 0.011 0.000 1.228 159 Y HN 0.098 nan 8.280 nan 0.000 0.451 160 F N 1.014 121.088 119.950 0.206 0.000 2.529 160 F HA 0.390 4.916 4.527 -0.001 0.000 0.320 160 F C 0.000 175.858 175.800 0.096 0.000 1.118 160 F CA -1.029 57.053 58.000 0.137 0.000 0.915 160 F CB 2.207 41.259 39.000 0.087 0.000 1.161 160 F HN 0.541 nan 8.300 nan 0.000 0.445 161 E N 2.209 122.561 120.200 0.254 0.000 1.944 161 E HA 0.125 4.474 4.350 -0.001 0.000 0.272 161 E C -0.227 176.470 176.600 0.163 0.000 1.195 161 E CA -0.045 56.448 56.400 0.156 0.000 0.926 161 E CB 0.841 30.614 29.700 0.122 0.000 1.051 161 E HN 0.466 nan 8.360 nan 0.000 0.404 162 T N 1.366 115.999 114.554 0.132 0.000 2.952 162 T HA 0.468 4.817 4.350 -0.001 0.000 0.286 162 T C -0.808 173.963 174.700 0.118 0.000 1.024 162 T CA -0.644 61.549 62.100 0.155 0.000 1.029 162 T CB 1.171 70.197 68.868 0.263 0.000 1.094 162 T HN 0.355 nan 8.240 nan 0.000 0.515 163 S N 1.414 117.185 115.700 0.119 0.000 2.720 163 S HA 0.591 5.060 4.470 -0.001 0.000 0.278 163 S C 0.630 175.278 174.600 0.080 0.000 1.172 163 S CA -0.294 57.964 58.200 0.095 0.000 1.019 163 S CB 1.109 64.345 63.200 0.060 0.000 1.049 163 S HN 0.890 nan 8.310 nan 0.000 0.483 164 A N 2.755 125.645 122.820 0.117 0.000 2.209 164 A HA 0.440 4.760 4.320 -0.001 0.000 0.212 164 A C 1.947 179.553 177.584 0.037 0.000 1.158 164 A CA 1.199 53.270 52.037 0.056 0.000 0.742 164 A CB -0.833 18.251 19.000 0.141 0.000 0.790 164 A HN 1.343 nan 8.150 nan 0.000 0.472 165 A N -1.001 121.845 122.820 0.042 0.000 1.850 165 A HA 0.041 4.360 4.320 -0.001 0.000 0.212 165 A C 2.208 179.807 177.584 0.024 0.000 1.208 165 A CA 1.876 53.933 52.037 0.033 0.000 0.609 165 A CB -0.906 18.113 19.000 0.032 0.000 0.860 165 A HN 0.348 nan 8.150 nan 0.000 0.448 166 T N -1.037 113.530 114.554 0.022 0.000 2.985 166 T HA 0.315 4.664 4.350 -0.001 0.000 0.266 166 T C 1.440 176.143 174.700 0.005 0.000 1.076 166 T CA 1.408 63.518 62.100 0.017 0.000 1.135 166 T CB -0.030 68.851 68.868 0.022 0.000 0.890 166 T HN 1.486 nan 8.240 nan 0.000 0.480 167 G N 1.398 110.194 108.800 -0.006 0.000 2.157 167 G HA2 -0.258 3.701 3.960 -0.001 0.000 0.239 167 G HA3 -0.258 3.701 3.960 -0.001 0.000 0.239 167 G C 0.028 174.908 174.900 -0.033 0.000 0.982 167 G CA 0.097 45.175 45.100 -0.037 0.000 0.650 167 G HN 0.607 nan 8.290 nan 0.000 0.527 168 Q N 0.485 120.286 119.800 0.001 0.000 2.269 168 Q HA 0.166 4.505 4.340 -0.001 0.000 0.300 168 Q C 1.217 177.228 176.000 0.018 0.000 1.070 168 Q CA 1.075 56.892 55.803 0.023 0.000 0.957 168 Q CB -0.331 28.437 28.738 0.050 0.000 1.131 168 Q HN 0.537 nan 8.270 nan 0.000 0.377 169 N N 1.395 120.099 118.700 0.007 0.000 2.678 169 N HA -0.279 4.460 4.740 -0.001 0.000 0.250 169 N C 0.465 175.882 175.510 -0.154 0.000 1.136 169 N CA 0.392 53.412 53.050 -0.049 0.000 0.757 169 N CB -0.722 37.812 38.487 0.078 0.000 1.135 169 N HN 0.369 nan 8.380 nan 0.000 0.565 170 V N 0.057 119.877 119.914 -0.156 0.000 2.283 170 V HA -0.201 3.918 4.120 -0.001 0.000 0.243 170 V C 2.113 178.018 176.094 -0.315 0.000 1.039 170 V CA 2.021 64.135 62.300 -0.309 0.000 1.016 170 V CB -0.209 31.418 31.823 -0.328 0.000 0.650 170 V HN 0.341 nan 8.190 nan 0.000 0.449 171 E N -0.130 119.982 120.200 -0.147 0.000 2.028 171 E HA -0.198 4.152 4.350 -0.001 0.000 0.191 171 E C 2.218 178.721 176.600 -0.161 0.000 0.988 171 E CA 1.092 57.455 56.400 -0.061 0.000 0.799 171 E CB -0.139 29.583 29.700 0.037 0.000 0.755 171 E HN 0.481 nan 8.360 nan 0.000 0.447 172 K N 0.625 120.904 120.400 -0.202 0.000 2.442 172 K HA -0.052 4.267 4.320 -0.001 0.000 0.198 172 K C 2.168 178.429 176.600 -0.565 0.000 1.042 172 K CA 1.073 57.204 56.287 -0.259 0.000 0.958 172 K CB 0.097 32.501 32.500 -0.160 0.000 0.766 172 K HN 0.082 nan 8.250 nan 0.000 0.474 173 S N -0.444 114.835 115.700 -0.702 0.000 2.446 173 S HA -0.018 4.451 4.470 -0.001 0.000 0.225 173 S C 1.887 176.305 174.600 -0.303 0.000 1.016 173 S CA 0.298 58.027 58.200 -0.786 0.000 0.943 173 S CB 0.065 62.959 63.200 -0.509 0.000 0.786 173 S HN -0.013 nan 8.310 nan 0.000 0.508 174 V N 1.442 121.192 119.914 -0.274 0.000 2.949 174 V HA 0.137 4.256 4.120 -0.001 0.000 0.245 174 V C 2.562 178.594 176.094 -0.104 0.000 1.086 174 V CA 1.077 63.250 62.300 -0.211 0.000 1.097 174 V CB -0.462 31.068 31.823 -0.488 0.000 0.762 174 V HN 0.454 nan 8.190 nan 0.000 0.470 175 E N 0.081 120.224 120.200 -0.096 0.000 2.208 175 E HA -0.193 4.156 4.350 -0.001 0.000 0.193 175 E C 2.222 178.811 176.600 -0.017 0.000 0.988 175 E CA 1.383 57.767 56.400 -0.028 0.000 0.828 175 E CB 0.068 29.759 29.700 -0.016 0.000 0.763 175 E HN 0.494 nan 8.360 nan 0.000 0.478 176 T N 0.325 114.859 114.554 -0.034 0.000 2.995 176 T HA 0.005 4.354 4.350 -0.001 0.000 0.269 176 T C 1.726 176.452 174.700 0.044 0.000 1.091 176 T CA 0.205 62.328 62.100 0.039 0.000 1.128 176 T CB 0.016 68.969 68.868 0.140 0.000 0.891 176 T HN 0.130 nan 8.240 nan 0.000 0.492 177 L N 0.367 121.599 121.223 0.015 0.000 2.093 177 L HA -0.001 4.338 4.340 -0.001 0.000 0.208 177 L C 2.283 179.161 176.870 0.013 0.000 1.085 177 L CA 1.093 55.947 54.840 0.023 0.000 0.755 177 L CB -0.252 41.814 42.059 0.013 0.000 0.904 177 L HN 0.341 nan 8.230 nan 0.000 0.435 178 L N -0.868 120.359 121.223 0.006 0.000 1.994 178 L HA -0.275 4.064 4.340 -0.001 0.000 0.208 178 L C 2.146 179.008 176.870 -0.014 0.000 1.071 178 L CA 1.515 56.352 54.840 -0.004 0.000 0.745 178 L CB -0.810 41.249 42.059 -0.000 0.000 0.892 178 L HN 0.236 nan 8.230 nan 0.000 0.431 179 D N 0.413 120.812 120.400 -0.001 0.000 2.154 179 D HA -0.229 4.410 4.640 -0.001 0.000 0.190 179 D C 2.244 178.540 176.300 -0.006 0.000 1.003 179 D CA 1.617 55.617 54.000 -0.001 0.000 0.849 179 D CB -0.202 40.608 40.800 0.017 0.000 0.942 179 D HN 0.151 nan 8.370 nan 0.000 0.446 180 L N -0.100 121.125 121.223 0.003 0.000 2.042 180 L HA -0.160 4.179 4.340 -0.001 0.000 0.210 180 L C 2.498 179.350 176.870 -0.030 0.000 1.076 180 L CA 0.830 55.668 54.840 -0.004 0.000 0.749 180 L CB -0.369 41.695 42.059 0.008 0.000 0.893 180 L HN 0.163 nan 8.230 nan 0.000 0.432 181 I N -1.113 119.434 120.570 -0.038 0.000 2.202 181 I HA -0.256 3.913 4.170 -0.001 0.000 0.242 181 I C 2.507 178.577 176.117 -0.077 0.000 1.091 181 I CA 0.983 62.245 61.300 -0.062 0.000 1.368 181 I CB -0.218 37.751 38.000 -0.052 0.000 1.058 181 I HN 0.247 nan 8.210 nan 0.000 0.410 182 M N 0.522 120.075 119.600 -0.079 0.000 2.117 182 M HA -0.182 4.297 4.480 -0.001 0.000 0.262 182 M C 2.126 178.383 176.300 -0.071 0.000 1.065 182 M CA 1.721 56.957 55.300 -0.105 0.000 1.114 182 M CB -1.225 31.312 32.600 -0.105 0.000 1.361 182 M HN 0.164 nan 8.290 nan 0.000 0.408 183 K N -0.610 119.765 120.400 -0.041 0.000 2.288 183 K HA -0.056 4.263 4.320 -0.001 0.000 0.201 183 K C 2.221 178.816 176.600 -0.008 0.000 1.048 183 K CA 0.545 56.822 56.287 -0.016 0.000 0.956 183 K CB 0.022 32.523 32.500 0.000 0.000 0.746 183 K HN 0.287 nan 8.250 nan 0.000 0.461 184 R N 0.406 120.884 120.500 -0.037 0.000 2.075 184 R HA 0.043 4.382 4.340 -0.001 0.000 0.226 184 R C 2.162 178.430 176.300 -0.053 0.000 1.114 184 R CA 0.933 56.995 56.100 -0.064 0.000 0.972 184 R CB -0.027 30.189 30.300 -0.141 0.000 0.869 184 R HN 0.115 nan 8.270 nan 0.000 0.437 185 M N 0.620 120.183 119.600 -0.061 0.000 2.476 185 M HA -0.097 4.382 4.480 -0.001 0.000 0.262 185 M C 1.333 177.617 176.300 -0.026 0.000 1.079 185 M CA 1.443 56.712 55.300 -0.052 0.000 1.104 185 M CB 0.267 32.812 32.600 -0.092 0.000 1.409 185 M HN 0.080 nan 8.290 nan 0.000 0.467 186 E N -0.077 120.111 120.200 -0.019 0.000 2.072 186 E HA -0.197 4.152 4.350 -0.001 0.000 0.191 186 E C 1.867 178.481 176.600 0.024 0.000 0.985 186 E CA 1.166 57.566 56.400 0.000 0.000 0.801 186 E CB 0.070 29.770 29.700 0.001 0.000 0.750 186 E HN 0.467 nan 8.360 nan 0.000 0.452 187 K N 0.000 120.428 120.400 0.046 0.000 2.026 187 K HA -0.085 4.234 4.320 -0.001 0.000 0.208 187 K C 0.864 177.504 176.600 0.068 0.000 1.048 187 K CA 1.182 57.515 56.287 0.076 0.000 0.929 187 K CB 0.047 32.642 32.500 0.159 0.000 0.713 187 K HN 0.260 nan 8.250 nan 0.000 0.439 188 c N 1.532 120.166 118.600 0.056 0.000 2.250 188 c HA 0.313 4.882 4.570 -0.001 0.000 0.380 188 c C 1.845 175.955 174.090 0.033 0.000 1.075 188 c CA -1.275 55.081 56.329 0.045 0.000 1.577 188 c CB -1.046 41.489 42.510 0.042 0.000 1.608 188 c HN 0.063 nan 8.230 nan 0.000 0.477 189 V N 0.610 120.545 119.914 0.035 0.000 2.311 189 V HA -0.278 3.841 4.120 -0.001 0.000 0.259 189 V C 2.019 178.146 176.094 0.054 0.000 1.086 189 V CA 1.840 64.163 62.300 0.038 0.000 1.078 189 V CB -0.636 31.210 31.823 0.039 0.000 0.668 189 V HN 0.820 nan 8.190 nan 0.000 0.452 190 E N 0.000 120.231 120.200 0.052 0.000 2.725 190 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 190 E CA 0.000 56.438 56.400 0.064 0.000 0.976 190 E CB 0.000 29.728 29.700 0.046 0.000 0.812 190 E HN 0.000 nan 8.360 nan 0.000 0.440