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 1hbi_1_B DATA FIRST_RESID 2 DATA SEQUENCE SVYDAAAQLT ADVKKDLRDS WKVIGSDKKG NGVALMTTLF ADNQETIGYF DATA SEQUENCE KRLGNVSQGM ANDKLRGHSI TLMYALQNFI DQLDNPDDLV CVVEKFAVNH DATA SEQUENCE ITRKISAAEF GKINGPIKKV LASKNFGDKY ANAWAKLVAV VQAAL 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.609 174.600 0.016 0.000 1.055 2 S CA 0.000 58.215 58.200 0.025 0.000 1.107 2 S CB 0.000 63.236 63.200 0.061 0.000 0.593 3 V N 1.154 121.077 119.914 0.015 0.000 2.332 3 V HA -0.134 3.987 4.120 0.001 0.000 0.248 3 V C 2.061 178.158 176.094 0.004 0.000 1.055 3 V CA 2.450 64.743 62.300 -0.012 0.000 1.038 3 V CB -1.310 30.500 31.823 -0.022 0.000 0.651 3 V HN 0.865 nan 8.190 nan 0.000 0.450 4 Y N 1.391 121.654 120.300 -0.062 0.000 2.165 4 Y HA -0.265 4.286 4.550 0.002 0.000 0.286 4 Y C 2.394 178.261 175.900 -0.055 0.000 1.155 4 Y CA 2.045 60.111 58.100 -0.057 0.000 1.164 4 Y CB -0.340 38.093 38.460 -0.045 0.000 0.978 4 Y HN 0.325 nan 8.280 nan 0.000 0.513 5 D N -0.134 120.264 120.400 -0.004 0.000 2.084 5 D HA -0.205 4.435 4.640 0.001 0.000 0.194 5 D C 2.343 178.566 176.300 -0.127 0.000 0.990 5 D CA 1.619 55.578 54.000 -0.068 0.000 0.826 5 D CB -0.794 40.002 40.800 -0.007 0.000 0.971 5 D HN 0.443 nan 8.370 nan 0.000 0.453 6 A N 1.309 124.069 122.820 -0.101 0.000 1.873 6 A HA -0.170 4.151 4.320 0.001 0.000 0.218 6 A C 2.351 179.839 177.584 -0.160 0.000 1.193 6 A CA 3.000 54.971 52.037 -0.111 0.000 0.629 6 A CB -1.032 17.913 19.000 -0.093 0.000 0.826 6 A HN 0.262 nan 8.150 nan 0.000 0.447 7 A N -0.238 122.464 122.820 -0.196 0.000 1.851 7 A HA 0.092 4.412 4.320 0.001 0.000 0.216 7 A C 2.554 179.973 177.584 -0.275 0.000 1.195 7 A CA 2.605 54.501 52.037 -0.236 0.000 0.622 7 A CB -1.297 17.558 19.000 -0.241 0.000 0.831 7 A HN 1.324 nan 8.150 nan 0.000 0.444 8 A N -0.164 122.419 122.820 -0.396 0.000 2.032 8 A HA -0.221 4.100 4.320 0.001 0.000 0.221 8 A C 2.053 179.502 177.584 -0.225 0.000 1.165 8 A CA 2.254 54.056 52.037 -0.392 0.000 0.645 8 A CB -0.527 18.163 19.000 -0.516 0.000 0.807 8 A HN 0.781 nan 8.150 nan 0.000 0.453 9 Q N 0.047 119.736 119.800 -0.185 0.000 2.331 9 Q HA 0.150 4.491 4.340 0.001 0.000 0.203 9 Q C 0.463 176.390 176.000 -0.120 0.000 0.944 9 Q CA 0.548 56.273 55.803 -0.129 0.000 0.892 9 Q CB -0.982 27.694 28.738 -0.102 0.000 0.983 9 Q HN 0.527 nan 8.270 nan 0.000 0.482 10 L N 3.328 124.469 121.223 -0.137 0.000 2.615 10 L HA 0.088 4.429 4.340 0.001 0.000 0.271 10 L C 0.484 177.286 176.870 -0.114 0.000 1.183 10 L CA 0.251 55.011 54.840 -0.132 0.000 0.933 10 L CB -0.294 41.672 42.059 -0.156 0.000 1.199 10 L HN 0.307 nan 8.230 nan 0.000 0.487 11 T N -0.165 114.330 114.554 -0.099 0.000 2.862 11 T HA 0.482 4.833 4.350 0.001 0.000 0.276 11 T C 1.265 175.920 174.700 -0.076 0.000 0.974 11 T CA -0.270 61.782 62.100 -0.080 0.000 0.966 11 T CB 1.668 70.495 68.868 -0.068 0.000 1.072 11 T HN 0.543 nan 8.240 nan 0.000 0.538 12 A N 0.657 123.441 122.820 -0.060 0.000 1.948 12 A HA -0.131 4.189 4.320 0.001 0.000 0.220 12 A C 1.996 179.550 177.584 -0.050 0.000 1.177 12 A CA 1.928 53.935 52.037 -0.049 0.000 0.636 12 A CB -1.101 17.878 19.000 -0.035 0.000 0.815 12 A HN 0.906 nan 8.150 nan 0.000 0.449 13 D N -0.388 119.980 120.400 -0.054 0.000 2.117 13 D HA -0.083 4.558 4.640 0.001 0.000 0.198 13 D C 2.096 178.348 176.300 -0.081 0.000 0.982 13 D CA 1.440 55.405 54.000 -0.058 0.000 0.828 13 D CB -0.487 40.279 40.800 -0.056 0.000 0.967 13 D HN 0.239 nan 8.370 nan 0.000 0.464 14 V N 1.401 121.259 119.914 -0.095 0.000 2.343 14 V HA -0.219 3.902 4.120 0.001 0.000 0.247 14 V C 2.374 178.386 176.094 -0.137 0.000 1.051 14 V CA 1.470 63.695 62.300 -0.125 0.000 1.036 14 V CB -0.329 31.418 31.823 -0.127 0.000 0.654 14 V HN 0.166 nan 8.190 nan 0.000 0.451 15 K N 0.173 120.503 120.400 -0.116 0.000 2.026 15 K HA -0.253 4.068 4.320 0.001 0.000 0.208 15 K C 2.254 178.812 176.600 -0.070 0.000 1.048 15 K CA 1.681 57.901 56.287 -0.112 0.000 0.929 15 K CB -0.249 32.198 32.500 -0.089 0.000 0.713 15 K HN 0.240 nan 8.250 nan 0.000 0.439 16 K N 1.855 122.231 120.400 -0.039 0.000 2.009 16 K HA -0.183 4.138 4.320 0.001 0.000 0.210 16 K C 1.510 178.139 176.600 0.048 0.000 1.049 16 K CA 2.028 58.321 56.287 0.010 0.000 0.929 16 K CB -0.373 32.133 32.500 0.011 0.000 0.714 16 K HN 0.047 nan 8.250 nan 0.000 0.440 17 D N 0.330 120.734 120.400 0.007 0.000 2.123 17 D HA -0.166 4.475 4.640 0.001 0.000 0.196 17 D C 2.019 178.413 176.300 0.157 0.000 0.992 17 D CA 1.300 55.340 54.000 0.066 0.000 0.833 17 D CB -0.173 40.497 40.800 -0.216 0.000 0.954 17 D HN 0.232 nan 8.370 nan 0.000 0.455 18 L N 0.573 121.762 121.223 -0.057 0.000 1.994 18 L HA -0.155 4.186 4.340 0.001 0.000 0.208 18 L C 2.683 179.589 176.870 0.060 0.000 1.071 18 L CA 1.243 55.969 54.840 -0.189 0.000 0.745 18 L CB -0.274 41.513 42.059 -0.453 0.000 0.892 18 L HN -0.026 nan 8.230 nan 0.000 0.431 19 R N -0.154 120.377 120.500 0.053 0.000 2.073 19 R HA -0.160 4.181 4.340 0.001 0.000 0.234 19 R C 1.891 178.297 176.300 0.178 0.000 1.134 19 R CA 1.587 57.765 56.100 0.130 0.000 0.952 19 R CB -0.608 29.740 30.300 0.080 0.000 0.850 19 R HN 0.362 nan 8.270 nan 0.000 0.433 20 D N 0.617 121.119 120.400 0.171 0.000 2.097 20 D HA -0.132 4.509 4.640 0.001 0.000 0.195 20 D C 2.161 178.500 176.300 0.064 0.000 0.989 20 D CA 2.008 56.116 54.000 0.180 0.000 0.827 20 D CB -0.271 40.703 40.800 0.290 0.000 0.966 20 D HN 0.233 nan 8.370 nan 0.000 0.456 21 S N -0.479 115.187 115.700 -0.056 0.000 2.387 21 S HA -0.145 4.326 4.470 0.001 0.000 0.226 21 S C 2.072 176.551 174.600 -0.202 0.000 1.026 21 S CA 0.408 58.209 58.200 -0.665 0.000 0.972 21 S CB -0.943 61.901 63.200 -0.595 0.000 0.814 21 S HN 0.503 nan 8.310 nan 0.000 0.477 22 W N 2.651 123.960 121.300 0.015 0.000 2.363 22 W HA -0.030 4.630 4.660 -0.000 0.000 0.296 22 W C 1.909 178.424 176.519 -0.008 0.000 1.212 22 W CA 1.258 58.648 57.345 0.076 0.000 1.260 22 W CB -0.226 29.342 29.460 0.181 0.000 1.131 22 W HN 0.323 nan 8.180 nan 0.000 0.530 23 K N -0.037 120.365 120.400 0.003 0.000 2.189 23 K HA -0.239 4.082 4.320 0.001 0.000 0.207 23 K C 1.652 178.154 176.600 -0.163 0.000 1.046 23 K CA 2.000 58.246 56.287 -0.068 0.000 0.928 23 K CB -0.272 32.248 32.500 0.033 0.000 0.720 23 K HN 0.130 nan 8.250 nan 0.000 0.458 24 V N 0.535 120.352 119.914 -0.161 0.000 2.490 24 V HA -0.143 3.978 4.120 0.001 0.000 0.238 24 V C 2.065 177.991 176.094 -0.280 0.000 1.056 24 V CA 0.710 62.934 62.300 -0.127 0.000 1.075 24 V CB -0.193 31.695 31.823 0.108 0.000 0.746 24 V HN 0.148 nan 8.190 nan 0.000 0.479 25 I N 1.818 122.163 120.570 -0.375 0.000 2.264 25 I HA -0.143 4.028 4.170 0.001 0.000 0.248 25 I C 2.407 178.059 176.117 -0.776 0.000 1.111 25 I CA 2.044 63.062 61.300 -0.470 0.000 1.382 25 I CB -1.737 36.015 38.000 -0.414 0.000 1.060 25 I HN 0.395 nan 8.210 nan 0.000 0.418 26 G N -0.364 107.629 108.800 -1.344 0.000 2.920 26 G HA2 -0.085 3.875 3.960 0.001 0.000 0.208 26 G HA3 -0.085 3.875 3.960 0.001 0.000 0.208 26 G C 1.600 176.014 174.900 -0.809 0.000 1.159 26 G CA 0.786 44.816 45.100 -1.783 0.000 0.784 26 G HN 0.520 nan 8.290 nan 0.000 0.535 27 S N -0.728 114.647 115.700 -0.541 0.000 2.496 27 S HA 0.013 4.484 4.470 0.001 0.000 0.224 27 S C 0.622 175.083 174.600 -0.232 0.000 0.996 27 S CA 0.590 58.611 58.200 -0.300 0.000 0.927 27 S CB 0.291 63.367 63.200 -0.206 0.000 0.774 27 S HN 0.145 nan 8.310 nan 0.000 0.524 28 D N 0.749 120.996 120.400 -0.255 0.000 2.404 28 D HA 0.370 5.011 4.640 0.001 0.000 0.267 28 D C 0.500 176.689 176.300 -0.184 0.000 1.194 28 D CA -0.425 53.473 54.000 -0.169 0.000 0.910 28 D CB 0.941 41.662 40.800 -0.131 0.000 1.090 28 D HN 0.104 nan 8.370 nan 0.000 0.511 29 K N 1.634 121.933 120.400 -0.168 0.000 2.103 29 K HA -0.079 4.242 4.320 0.001 0.000 0.204 29 K C 1.777 178.329 176.600 -0.080 0.000 1.052 29 K CA 0.563 56.754 56.287 -0.161 0.000 0.945 29 K CB 0.401 32.787 32.500 -0.191 0.000 0.722 29 K HN 0.207 nan 8.250 nan 0.000 0.443 30 K N 0.804 121.182 120.400 -0.038 0.000 2.009 30 K HA -0.160 4.161 4.320 0.001 0.000 0.210 30 K C 2.171 178.748 176.600 -0.038 0.000 1.049 30 K CA 1.860 58.138 56.287 -0.016 0.000 0.929 30 K CB -0.353 32.148 32.500 0.003 0.000 0.714 30 K HN 0.206 nan 8.250 nan 0.000 0.440 31 G N 0.747 109.514 108.800 -0.056 0.000 2.404 31 G HA2 -0.230 3.731 3.960 0.001 0.000 0.215 31 G HA3 -0.230 3.731 3.960 0.001 0.000 0.215 31 G C 1.330 176.183 174.900 -0.080 0.000 1.174 31 G CA 0.739 45.803 45.100 -0.060 0.000 0.780 31 G HN 0.303 nan 8.290 nan 0.000 0.537 32 N N 1.083 119.717 118.700 -0.110 0.000 2.171 32 N HA -0.058 4.682 4.740 0.001 0.000 0.184 32 N C 2.372 177.809 175.510 -0.122 0.000 1.021 32 N CA 1.215 54.184 53.050 -0.135 0.000 0.854 32 N CB -0.705 37.667 38.487 -0.191 0.000 0.994 32 N HN 0.303 nan 8.380 nan 0.000 0.426 33 G N 1.054 109.793 108.800 -0.102 0.000 2.418 33 G HA2 -0.165 3.796 3.960 0.001 0.000 0.217 33 G HA3 -0.165 3.796 3.960 0.001 0.000 0.217 33 G C 1.717 176.571 174.900 -0.076 0.000 1.158 33 G CA 0.741 45.791 45.100 -0.083 0.000 0.771 33 G HN 0.173 nan 8.290 nan 0.000 0.545 34 V N 1.669 121.551 119.914 -0.053 0.000 2.343 34 V HA -0.141 3.980 4.120 0.001 0.000 0.247 34 V C 3.342 179.394 176.094 -0.071 0.000 1.051 34 V CA 1.971 64.248 62.300 -0.038 0.000 1.036 34 V CB -0.967 30.850 31.823 -0.011 0.000 0.654 34 V HN 0.484 nan 8.190 nan 0.000 0.451 35 A N -0.188 122.584 122.820 -0.080 0.000 1.873 35 A HA -0.238 4.083 4.320 0.001 0.000 0.218 35 A C 2.274 179.780 177.584 -0.130 0.000 1.193 35 A CA 2.176 54.158 52.037 -0.092 0.000 0.629 35 A CB -0.694 18.251 19.000 -0.092 0.000 0.826 35 A HN 0.474 nan 8.150 nan 0.000 0.447 36 L N -1.222 119.911 121.223 -0.150 0.000 1.990 36 L HA -0.274 4.067 4.340 0.001 0.000 0.213 36 L C 2.945 179.654 176.870 -0.269 0.000 1.072 36 L CA 1.733 56.460 54.840 -0.189 0.000 0.755 36 L CB -0.428 41.525 42.059 -0.177 0.000 0.889 36 L HN 0.408 nan 8.230 nan 0.000 0.432 37 M N -0.754 118.671 119.600 -0.291 0.000 2.086 37 M HA -0.149 4.332 4.480 0.001 0.000 0.261 37 M C 2.534 178.411 176.300 -0.705 0.000 1.067 37 M CA 2.375 57.346 55.300 -0.549 0.000 1.116 37 M CB -1.656 30.718 32.600 -0.377 0.000 1.348 37 M HN 0.446 nan 8.290 nan 0.000 0.407 38 T N -2.442 111.938 114.554 -0.289 0.000 2.821 38 T HA -0.090 4.260 4.350 0.001 0.000 0.267 38 T C 1.768 176.395 174.700 -0.122 0.000 1.046 38 T CA 1.919 63.961 62.100 -0.096 0.000 1.139 38 T CB -0.913 67.958 68.868 0.006 0.000 0.871 38 T HN 0.296 nan 8.240 nan 0.000 0.454 39 T N 2.378 116.836 114.554 -0.159 0.000 2.746 39 T HA 0.018 4.368 4.350 0.001 0.000 0.267 39 T C 1.787 176.396 174.700 -0.152 0.000 1.039 39 T CA 1.203 63.229 62.100 -0.124 0.000 1.142 39 T CB -0.610 68.189 68.868 -0.114 0.000 0.866 39 T HN 0.226 nan 8.240 nan 0.000 0.444 40 L N 0.829 121.879 121.223 -0.288 0.000 1.990 40 L HA -0.100 4.240 4.340 0.001 0.000 0.213 40 L C 1.988 178.766 176.870 -0.153 0.000 1.072 40 L CA 1.909 56.575 54.840 -0.290 0.000 0.755 40 L CB -0.932 40.837 42.059 -0.483 0.000 0.889 40 L HN 0.152 nan 8.230 nan 0.000 0.432 41 F N -0.101 119.799 119.950 -0.084 0.000 2.171 41 F HA -0.126 4.401 4.527 -0.000 0.000 0.300 41 F C 2.527 178.306 175.800 -0.035 0.000 1.090 41 F CA 0.920 58.881 58.000 -0.066 0.000 1.293 41 F CB -1.721 37.224 39.000 -0.092 0.000 1.013 41 F HN 0.222 nan 8.300 nan 0.000 0.486 42 A N -0.377 122.514 122.820 0.117 0.000 1.929 42 A HA -0.099 4.221 4.320 0.001 0.000 0.216 42 A C 1.841 179.453 177.584 0.047 0.000 1.176 42 A CA 1.740 53.817 52.037 0.068 0.000 0.628 42 A CB -0.546 18.473 19.000 0.032 0.000 0.816 42 A HN 0.233 nan 8.150 nan 0.000 0.444 43 D N -0.608 119.810 120.400 0.030 0.000 2.327 43 D HA 0.043 4.684 4.640 0.001 0.000 0.205 43 D C -0.258 176.066 176.300 0.040 0.000 0.989 43 D CA 0.654 54.667 54.000 0.022 0.000 0.873 43 D CB -0.107 40.692 40.800 -0.002 0.000 0.955 43 D HN 0.460 nan 8.370 nan 0.000 0.515 44 N N 0.319 119.058 118.700 0.066 0.000 2.765 44 N HA 0.130 4.871 4.740 0.001 0.000 0.277 44 N C 0.347 175.941 175.510 0.139 0.000 1.750 44 N CA -0.060 53.046 53.050 0.093 0.000 0.827 44 N CB 1.213 39.756 38.487 0.093 0.000 1.200 44 N HN -0.205 nan 8.380 nan 0.000 0.494 45 Q N 0.566 120.429 119.800 0.104 0.000 2.234 45 Q HA -0.195 4.146 4.340 0.001 0.000 0.206 45 Q C 1.790 177.837 176.000 0.078 0.000 0.980 45 Q CA 1.032 56.891 55.803 0.092 0.000 0.869 45 Q CB 0.073 28.840 28.738 0.048 0.000 0.912 45 Q HN 0.553 nan 8.270 nan 0.000 0.436 46 E N 0.239 120.484 120.200 0.076 0.000 2.409 46 E HA -0.154 4.196 4.350 0.001 0.000 0.198 46 E C 1.377 178.007 176.600 0.051 0.000 1.024 46 E CA 1.631 58.056 56.400 0.041 0.000 0.861 46 E CB -0.420 29.306 29.700 0.043 0.000 0.788 46 E HN 0.475 nan 8.360 nan 0.000 0.521 47 T N -1.481 113.189 114.554 0.193 0.000 3.067 47 T HA 0.147 4.498 4.350 0.001 0.000 0.257 47 T C 2.120 177.082 174.700 0.437 0.000 1.105 47 T CA 0.171 62.511 62.100 0.400 0.000 1.104 47 T CB -0.447 68.774 68.868 0.588 0.000 0.925 47 T HN 0.109 nan 8.240 nan 0.000 0.498 48 I N 2.055 122.752 120.570 0.212 0.000 2.194 48 I HA -0.106 4.064 4.170 0.001 0.000 0.246 48 I C 2.991 179.137 176.117 0.049 0.000 1.093 48 I CA 1.503 62.804 61.300 0.001 0.000 1.355 48 I CB -0.891 37.008 38.000 -0.168 0.000 1.046 48 I HN 0.448 nan 8.210 nan 0.000 0.413 49 G N 0.059 108.835 108.800 -0.041 0.000 2.469 49 G HA2 -0.285 3.676 3.960 0.001 0.000 0.220 49 G HA3 -0.285 3.676 3.960 0.001 0.000 0.220 49 G C 1.388 176.248 174.900 -0.068 0.000 1.136 49 G CA 0.688 45.724 45.100 -0.107 0.000 0.759 49 G HN 0.313 nan 8.290 nan 0.000 0.562 50 Y N -0.455 119.861 120.300 0.026 0.000 2.483 50 Y HA 0.098 4.648 4.550 0.000 0.000 0.291 50 Y C 1.376 177.069 175.900 -0.343 0.000 1.143 50 Y CA 0.149 58.134 58.100 -0.192 0.000 1.289 50 Y CB -0.260 37.981 38.460 -0.365 0.000 0.983 50 Y HN 0.224 nan 8.280 nan 0.000 0.556 51 F N 0.026 120.045 119.950 0.114 0.000 2.750 51 F HA 0.191 4.720 4.527 0.002 0.000 0.297 51 F C 1.722 177.499 175.800 -0.039 0.000 1.138 51 F CA -0.671 57.345 58.000 0.028 0.000 1.346 51 F CB -0.244 38.777 39.000 0.034 0.000 0.965 51 F HN -0.020 nan 8.300 nan 0.000 0.514 52 K N 0.757 121.199 120.400 0.071 0.000 2.160 52 K HA -0.248 4.073 4.320 0.001 0.000 0.206 52 K C 2.075 178.692 176.600 0.028 0.000 1.047 52 K CA 1.482 57.784 56.287 0.025 0.000 0.930 52 K CB -0.351 32.150 32.500 0.002 0.000 0.720 52 K HN 0.298 nan 8.250 nan 0.000 0.450 53 R N 1.334 121.856 120.500 0.037 0.000 2.159 53 R HA -0.048 4.293 4.340 0.001 0.000 0.237 53 R C 1.969 178.297 176.300 0.047 0.000 1.131 53 R CA 1.085 57.207 56.100 0.037 0.000 0.982 53 R CB -0.205 30.117 30.300 0.037 0.000 0.868 53 R HN 0.333 nan 8.270 nan 0.000 0.453 54 L N -0.021 121.241 121.223 0.064 0.000 2.552 54 L HA 0.138 4.479 4.340 0.001 0.000 0.227 54 L C 1.394 178.280 176.870 0.027 0.000 1.146 54 L CA 0.449 55.325 54.840 0.060 0.000 0.858 54 L CB -0.524 41.586 42.059 0.084 0.000 0.969 54 L HN 0.550 nan 8.230 nan 0.000 0.451 55 G N 1.012 109.817 108.800 0.009 0.000 2.498 55 G HA2 -0.336 3.625 3.960 0.001 0.000 0.245 55 G HA3 -0.336 3.625 3.960 0.001 0.000 0.245 55 G C -0.083 174.794 174.900 -0.038 0.000 1.204 55 G CA -0.012 45.082 45.100 -0.009 0.000 0.933 55 G HN 0.321 nan 8.290 nan 0.000 0.574 56 N N 1.259 119.938 118.700 -0.035 0.000 2.415 56 N HA 0.307 5.047 4.740 0.001 0.000 0.250 56 N C 1.755 177.227 175.510 -0.064 0.000 1.127 56 N CA 0.637 53.654 53.050 -0.056 0.000 0.945 56 N CB 0.993 39.458 38.487 -0.037 0.000 1.196 56 N HN 1.395 nan 8.380 nan 0.000 0.499 57 V N 1.677 121.510 119.914 -0.135 0.000 2.970 57 V HA -0.105 4.015 4.120 0.001 0.000 0.260 57 V C 1.922 177.979 176.094 -0.061 0.000 1.100 57 V CA 1.623 63.836 62.300 -0.145 0.000 1.122 57 V CB -1.130 30.407 31.823 -0.477 0.000 0.721 57 V HN 0.636 nan 8.190 nan 0.000 0.483 58 S N 0.097 115.756 115.700 -0.068 0.000 2.469 58 S HA -0.187 4.284 4.470 0.001 0.000 0.238 58 S C 1.795 176.395 174.600 0.000 0.000 0.998 58 S CA 1.066 59.253 58.200 -0.021 0.000 0.957 58 S CB -0.588 62.595 63.200 -0.028 0.000 0.764 58 S HN 0.661 nan 8.310 nan 0.000 0.514 59 Q N 1.303 121.102 119.800 -0.001 0.000 2.488 59 Q HA 0.225 4.566 4.340 0.001 0.000 0.211 59 Q C 1.710 177.722 176.000 0.020 0.000 0.967 59 Q CA 0.650 56.458 55.803 0.008 0.000 0.926 59 Q CB -1.102 27.639 28.738 0.005 0.000 0.992 59 Q HN 0.714 nan 8.270 nan 0.000 0.506 60 G N 1.646 110.466 108.800 0.033 0.000 2.596 60 G HA2 -0.446 3.515 3.960 0.001 0.000 0.295 60 G HA3 -0.446 3.515 3.960 0.001 0.000 0.295 60 G C 0.778 175.700 174.900 0.037 0.000 1.240 60 G CA 0.600 45.723 45.100 0.040 0.000 0.985 60 G HN 0.377 nan 8.290 nan 0.000 0.555 61 M N 1.200 120.816 119.600 0.026 0.000 2.267 61 M HA 0.193 4.673 4.480 0.001 0.000 0.263 61 M C 2.667 178.981 176.300 0.024 0.000 1.063 61 M CA 2.825 58.139 55.300 0.023 0.000 1.090 61 M CB -0.685 31.923 32.600 0.012 0.000 1.392 61 M HN 1.328 nan 8.290 nan 0.000 0.422 62 A N -0.109 122.723 122.820 0.021 0.000 2.015 62 A HA -0.080 4.240 4.320 0.001 0.000 0.219 62 A C 1.260 178.858 177.584 0.023 0.000 1.163 62 A CA 1.010 53.058 52.037 0.018 0.000 0.646 62 A CB -0.915 18.092 19.000 0.013 0.000 0.806 62 A HN 0.601 nan 8.150 nan 0.000 0.448 63 N N 1.282 119.999 118.700 0.029 0.000 2.402 63 N HA 0.008 4.748 4.740 0.001 0.000 0.252 63 N C 0.253 175.790 175.510 0.046 0.000 1.118 63 N CA 0.320 53.390 53.050 0.034 0.000 0.945 63 N CB 0.623 39.130 38.487 0.034 0.000 1.147 63 N HN 0.436 nan 8.380 nan 0.000 0.495 64 D N 4.112 124.536 120.400 0.041 0.000 2.144 64 D HA -0.214 4.427 4.640 0.001 0.000 0.199 64 D C 0.793 177.132 176.300 0.065 0.000 0.984 64 D CA 1.459 55.487 54.000 0.047 0.000 0.834 64 D CB 0.075 40.898 40.800 0.037 0.000 0.955 64 D HN 0.505 nan 8.370 nan 0.000 0.465 65 K N -0.389 120.052 120.400 0.068 0.000 2.097 65 K HA -0.033 4.288 4.320 0.001 0.000 0.205 65 K C 2.177 178.857 176.600 0.134 0.000 1.050 65 K CA 0.481 56.823 56.287 0.092 0.000 0.938 65 K CB -0.105 32.441 32.500 0.078 0.000 0.718 65 K HN 0.070 nan 8.250 nan 0.000 0.442 66 L N 1.455 122.748 121.223 0.117 0.000 2.056 66 L HA -0.097 4.244 4.340 0.001 0.000 0.207 66 L C 2.318 179.283 176.870 0.158 0.000 1.078 66 L CA 1.591 56.521 54.840 0.150 0.000 0.749 66 L CB -0.343 41.789 42.059 0.121 0.000 0.901 66 L HN -0.003 nan 8.230 nan 0.000 0.433 67 R N -0.765 119.800 120.500 0.107 0.000 2.081 67 R HA -0.109 4.232 4.340 0.001 0.000 0.235 67 R C 2.172 178.532 176.300 0.100 0.000 1.131 67 R CA 1.374 57.525 56.100 0.086 0.000 0.960 67 R CB -0.758 29.578 30.300 0.060 0.000 0.856 67 R HN 0.545 nan 8.270 nan 0.000 0.436 68 G N -0.850 108.016 108.800 0.110 0.000 2.422 68 G HA2 -0.330 3.631 3.960 0.001 0.000 0.218 68 G HA3 -0.330 3.631 3.960 0.001 0.000 0.218 68 G C 1.232 176.211 174.900 0.131 0.000 1.146 68 G CA 1.241 46.405 45.100 0.106 0.000 0.769 68 G HN 0.507 nan 8.290 nan 0.000 0.547 69 H N 0.740 119.868 119.070 0.096 0.000 2.389 69 H HA 0.048 4.604 4.556 0.000 0.000 0.299 69 H C 2.653 178.043 175.328 0.103 0.000 1.081 69 H CA 1.870 57.990 56.048 0.120 0.000 1.345 69 H CB 0.013 29.869 29.762 0.158 0.000 1.393 69 H HN 0.269 nan 8.280 nan 0.000 0.520 70 S N -0.110 115.623 115.700 0.054 0.000 2.368 70 S HA -0.074 4.397 4.470 0.001 0.000 0.224 70 S C 2.241 176.827 174.600 -0.024 0.000 1.029 70 S CA 1.259 59.450 58.200 -0.014 0.000 0.988 70 S CB -0.148 63.079 63.200 0.045 0.000 0.838 70 S HN 0.405 nan 8.310 nan 0.000 0.462 71 I N 1.481 122.076 120.570 0.042 0.000 2.252 71 I HA -0.173 3.997 4.170 0.001 0.000 0.245 71 I C 2.465 178.707 176.117 0.208 0.000 1.102 71 I CA 1.148 62.520 61.300 0.119 0.000 1.385 71 I CB -0.869 37.222 38.000 0.152 0.000 1.064 71 I HN 0.266 nan 8.210 nan 0.000 0.414 72 T N 1.499 116.121 114.554 0.114 0.000 2.720 72 T HA -0.215 4.135 4.350 0.001 0.000 0.268 72 T C 1.981 176.697 174.700 0.026 0.000 1.037 72 T CA 1.322 63.486 62.100 0.108 0.000 1.144 72 T CB -0.436 68.458 68.868 0.043 0.000 0.864 72 T HN 0.330 nan 8.240 nan 0.000 0.444 73 L N 0.398 121.538 121.223 -0.138 0.000 2.079 73 L HA -0.129 4.211 4.340 0.001 0.000 0.210 73 L C 2.285 179.069 176.870 -0.144 0.000 1.081 73 L CA 1.399 56.123 54.840 -0.194 0.000 0.752 73 L CB -0.340 41.562 42.059 -0.262 0.000 0.896 73 L HN 0.206 nan 8.230 nan 0.000 0.433 74 M N -1.446 118.124 119.600 -0.050 0.000 2.229 74 M HA -0.194 4.286 4.480 0.001 0.000 0.264 74 M C 2.122 178.373 176.300 -0.082 0.000 1.063 74 M CA 1.631 56.933 55.300 0.003 0.000 1.114 74 M CB -1.115 31.471 32.600 -0.024 0.000 1.387 74 M HN 0.307 nan 8.290 nan 0.000 0.420 75 Y N 0.180 120.470 120.300 -0.016 0.000 2.457 75 Y HA 0.046 4.597 4.550 0.002 0.000 0.292 75 Y C 2.537 178.326 175.900 -0.184 0.000 1.125 75 Y CA 0.983 59.068 58.100 -0.025 0.000 1.254 75 Y CB -0.666 37.802 38.460 0.014 0.000 1.012 75 Y HN 0.250 nan 8.280 nan 0.000 0.555 76 A N 0.147 122.807 122.820 -0.267 0.000 1.902 76 A HA -0.140 4.181 4.320 0.001 0.000 0.217 76 A C 2.140 179.094 177.584 -1.049 0.000 1.181 76 A CA 1.435 52.970 52.037 -0.835 0.000 0.623 76 A CB -0.945 17.253 19.000 -1.338 0.000 0.818 76 A HN 0.463 nan 8.150 nan 0.000 0.443 77 L N -1.147 119.629 121.223 -0.745 0.000 2.093 77 L HA -0.208 4.133 4.340 0.001 0.000 0.208 77 L C 2.825 179.215 176.870 -0.800 0.000 1.085 77 L CA 1.598 55.987 54.840 -0.751 0.000 0.755 77 L CB -0.538 41.179 42.059 -0.570 0.000 0.904 77 L HN 0.485 nan 8.230 nan 0.000 0.435 78 Q N 0.884 120.348 119.800 -0.560 0.000 2.077 78 Q HA -0.267 4.074 4.340 0.001 0.000 0.206 78 Q C 2.004 177.888 176.000 -0.193 0.000 0.989 78 Q CA 2.141 57.760 55.803 -0.306 0.000 0.853 78 Q CB -0.300 28.456 28.738 0.030 0.000 0.907 78 Q HN 0.343 nan 8.270 nan 0.000 0.418 79 N N -0.625 117.996 118.700 -0.132 0.000 2.043 79 N HA -0.165 4.576 4.740 0.001 0.000 0.193 79 N C 1.409 176.986 175.510 0.112 0.000 1.037 79 N CA 1.663 54.727 53.050 0.024 0.000 0.851 79 N CB -0.435 38.110 38.487 0.097 0.000 1.027 79 N HN 0.260 nan 8.380 nan 0.000 0.422 80 F N 1.238 121.117 119.950 -0.119 0.000 2.091 80 F HA -0.146 4.381 4.527 0.000 0.000 0.299 80 F C 2.390 178.066 175.800 -0.206 0.000 1.103 80 F CA 0.457 58.368 58.000 -0.148 0.000 1.228 80 F CB -1.035 37.853 39.000 -0.188 0.000 0.984 80 F HN 0.061 nan 8.300 nan 0.000 0.477 81 I N 0.258 120.755 120.570 -0.122 0.000 2.226 81 I HA -0.250 3.920 4.170 0.001 0.000 0.245 81 I C 1.993 178.056 176.117 -0.089 0.000 1.100 81 I CA 1.478 62.650 61.300 -0.214 0.000 1.374 81 I CB -1.282 36.440 38.000 -0.464 0.000 1.057 81 I HN 0.090 nan 8.210 nan 0.000 0.413 82 D N 0.441 120.815 120.400 -0.043 0.000 2.218 82 D HA -0.152 4.489 4.640 0.001 0.000 0.204 82 D C 1.932 178.243 176.300 0.017 0.000 0.976 82 D CA 0.825 54.832 54.000 0.011 0.000 0.853 82 D CB -0.096 40.729 40.800 0.043 0.000 0.939 82 D HN 0.330 nan 8.370 nan 0.000 0.481 83 Q N -0.064 119.751 119.800 0.024 0.000 2.403 83 Q HA 0.143 4.484 4.340 0.001 0.000 0.203 83 Q C 2.194 178.182 176.000 -0.020 0.000 0.932 83 Q CA -0.099 55.717 55.803 0.021 0.000 0.945 83 Q CB -0.012 28.756 28.738 0.051 0.000 1.045 83 Q HN 0.386 nan 8.270 nan 0.000 0.511 84 L N 0.505 121.701 121.223 -0.046 0.000 2.127 84 L HA -0.195 4.146 4.340 0.001 0.000 0.211 84 L C 1.209 178.039 176.870 -0.066 0.000 1.089 84 L CA 1.120 55.912 54.840 -0.079 0.000 0.757 84 L CB -0.145 41.855 42.059 -0.100 0.000 0.899 84 L HN 0.113 nan 8.230 nan 0.000 0.434 85 D N -0.691 119.685 120.400 -0.040 0.000 2.347 85 D HA -0.056 4.585 4.640 0.001 0.000 0.215 85 D C 0.644 176.931 176.300 -0.022 0.000 0.976 85 D CA 0.638 54.619 54.000 -0.031 0.000 0.884 85 D CB -0.062 40.727 40.800 -0.017 0.000 0.915 85 D HN 0.142 nan 8.370 nan 0.000 0.526 86 N N 0.429 119.120 118.700 -0.014 0.000 2.696 86 N HA 0.134 4.875 4.740 0.001 0.000 0.246 86 N C -2.123 173.390 175.510 0.006 0.000 1.057 86 N CA -1.867 51.186 53.050 0.006 0.000 0.867 86 N CB 1.951 40.451 38.487 0.020 0.000 1.141 86 N HN -0.278 nan 8.380 nan 0.000 0.517 87 P HA -0.136 nan 4.420 nan 0.000 0.217 87 P C 0.616 177.988 177.300 0.121 0.000 1.151 87 P CA 1.233 64.317 63.100 -0.026 0.000 0.849 87 P CB 0.483 32.069 31.700 -0.189 0.000 0.787 88 D N -0.695 119.815 120.400 0.184 0.000 2.117 88 D HA -0.147 4.493 4.640 0.001 0.000 0.197 88 D C 1.447 177.793 176.300 0.077 0.000 0.987 88 D CA 1.167 55.258 54.000 0.151 0.000 0.829 88 D CB -0.604 40.248 40.800 0.087 0.000 0.961 88 D HN 0.208 nan 8.370 nan 0.000 0.460 89 D N 0.432 120.865 120.400 0.055 0.000 2.123 89 D HA -0.088 4.553 4.640 0.001 0.000 0.200 89 D C 2.220 178.546 176.300 0.043 0.000 0.976 89 D CA 0.160 54.186 54.000 0.044 0.000 0.831 89 D CB -0.348 40.476 40.800 0.041 0.000 0.974 89 D HN 0.101 nan 8.370 nan 0.000 0.469 90 L N 0.822 122.057 121.223 0.021 0.000 2.042 90 L HA -0.147 4.194 4.340 0.001 0.000 0.210 90 L C 2.200 179.049 176.870 -0.034 0.000 1.076 90 L CA 1.283 56.110 54.840 -0.020 0.000 0.749 90 L CB -0.419 41.589 42.059 -0.086 0.000 0.893 90 L HN -0.138 nan 8.230 nan 0.000 0.432 91 V N -0.379 119.537 119.914 0.003 0.000 2.295 91 V HA -0.362 3.759 4.120 0.001 0.000 0.246 91 V C 2.864 178.964 176.094 0.009 0.000 1.049 91 V CA 1.797 64.103 62.300 0.011 0.000 1.024 91 V CB -0.998 30.884 31.823 0.097 0.000 0.648 91 V HN 0.867 nan 8.190 nan 0.000 0.447 92 C N 0.565 119.880 119.300 0.024 0.000 2.432 92 C HA -0.021 4.439 4.460 0.001 0.000 0.280 92 C C 2.655 177.663 174.990 0.029 0.000 1.353 92 C CA 0.723 59.750 59.018 0.016 0.000 1.766 92 C CB -1.377 26.370 27.740 0.011 0.000 1.924 92 C HN 0.503 nan 8.230 nan 0.000 0.509 93 V N 0.464 120.425 119.914 0.079 0.000 2.488 93 V HA -0.003 4.118 4.120 0.001 0.000 0.246 93 V C 2.421 178.684 176.094 0.282 0.000 1.046 93 V CA 1.974 64.381 62.300 0.179 0.000 1.053 93 V CB -1.399 30.609 31.823 0.309 0.000 0.679 93 V HN 0.389 nan 8.190 nan 0.000 0.458 94 V N 1.153 121.150 119.914 0.138 0.000 2.282 94 V HA -0.285 3.835 4.120 0.001 0.000 0.249 94 V C 2.864 179.004 176.094 0.077 0.000 1.057 94 V CA 2.749 65.070 62.300 0.034 0.000 1.032 94 V CB -0.895 30.790 31.823 -0.230 0.000 0.645 94 V HN 0.644 nan 8.190 nan 0.000 0.447 95 E N -0.372 119.840 120.200 0.020 0.000 2.110 95 E HA -0.243 4.108 4.350 0.001 0.000 0.193 95 E C 2.335 178.934 176.600 -0.001 0.000 0.988 95 E CA 0.988 57.389 56.400 0.001 0.000 0.804 95 E CB -0.188 29.504 29.700 -0.014 0.000 0.745 95 E HN 0.413 nan 8.360 nan 0.000 0.458 96 K N 0.739 121.119 120.400 -0.033 0.000 2.002 96 K HA -0.147 4.174 4.320 0.001 0.000 0.209 96 K C 1.930 178.433 176.600 -0.160 0.000 1.048 96 K CA 1.244 57.440 56.287 -0.151 0.000 0.930 96 K CB -0.220 32.111 32.500 -0.282 0.000 0.714 96 K HN 0.057 nan 8.250 nan 0.000 0.438 97 F N 1.071 121.111 119.950 0.151 0.000 2.234 97 F HA -0.092 4.437 4.527 0.002 0.000 0.299 97 F C 2.478 178.416 175.800 0.230 0.000 1.087 97 F CA 1.053 59.186 58.000 0.222 0.000 1.340 97 F CB -0.728 38.478 39.000 0.344 0.000 1.031 97 F HN 0.121 nan 8.300 nan 0.000 0.500 98 A N -0.061 122.903 122.820 0.240 0.000 1.908 98 A HA -0.159 4.162 4.320 0.001 0.000 0.218 98 A C 2.409 180.063 177.584 0.117 0.000 1.181 98 A CA 2.000 54.098 52.037 0.102 0.000 0.627 98 A CB -1.263 17.727 19.000 -0.018 0.000 0.818 98 A HN 0.173 nan 8.150 nan 0.000 0.445 99 V N 0.834 120.787 119.914 0.066 0.000 2.332 99 V HA -0.342 3.779 4.120 0.001 0.000 0.248 99 V C 2.130 178.238 176.094 0.024 0.000 1.055 99 V CA 2.404 64.719 62.300 0.025 0.000 1.038 99 V CB -1.258 30.558 31.823 -0.012 0.000 0.651 99 V HN 0.694 nan 8.190 nan 0.000 0.450 100 N N -0.738 117.984 118.700 0.035 0.000 2.192 100 N HA -0.202 4.538 4.740 0.001 0.000 0.188 100 N C 1.664 177.067 175.510 -0.178 0.000 1.013 100 N CA 1.595 54.614 53.050 -0.051 0.000 0.863 100 N CB -0.199 38.269 38.487 -0.031 0.000 0.990 100 N HN 0.650 nan 8.380 nan 0.000 0.430 101 H N -0.492 118.621 119.070 0.073 0.000 2.486 101 H HA 0.243 4.799 4.556 0.001 0.000 0.287 101 H C 1.798 177.124 175.328 -0.003 0.000 1.010 101 H CA 0.281 56.359 56.048 0.050 0.000 1.324 101 H CB 0.214 30.038 29.762 0.103 0.000 1.446 101 H HN 0.089 nan 8.280 nan 0.000 0.537 102 I N 0.733 121.357 120.570 0.090 0.000 2.208 102 I HA -0.272 3.899 4.170 0.001 0.000 0.245 102 I C 2.326 178.449 176.117 0.010 0.000 1.097 102 I CA 1.807 63.129 61.300 0.037 0.000 1.363 102 I CB -0.243 37.771 38.000 0.023 0.000 1.051 102 I HN 0.438 nan 8.210 nan 0.000 0.413 103 T N -1.814 112.738 114.554 -0.003 0.000 3.007 103 T HA -0.147 4.204 4.350 0.001 0.000 0.270 103 T C 1.756 176.440 174.700 -0.026 0.000 1.107 103 T CA 0.921 63.011 62.100 -0.016 0.000 1.118 103 T CB -0.194 68.661 68.868 -0.022 0.000 0.889 103 T HN 0.140 nan 8.240 nan 0.000 0.506 104 R N 0.523 120.994 120.500 -0.048 0.000 2.393 104 R HA 0.375 4.716 4.340 0.001 0.000 0.244 104 R C -0.057 176.195 176.300 -0.080 0.000 0.920 104 R CA -0.140 55.914 56.100 -0.078 0.000 1.076 104 R CB -0.041 30.162 30.300 -0.161 0.000 1.119 104 R HN 0.327 nan 8.270 nan 0.000 0.524 105 K N -0.101 120.278 120.400 -0.034 0.000 3.117 105 K HA -0.147 4.174 4.320 0.001 0.000 0.269 105 K C -0.797 175.777 176.600 -0.042 0.000 1.098 105 K CA 0.585 56.868 56.287 -0.005 0.000 0.785 105 K CB -1.396 31.130 32.500 0.043 0.000 1.242 105 K HN 0.067 nan 8.250 nan 0.000 0.491 106 I N 1.507 122.042 120.570 -0.060 0.000 2.301 106 I HA 0.095 4.266 4.170 0.001 0.000 0.292 106 I C 1.267 177.417 176.117 0.055 0.000 1.046 106 I CA -0.493 60.782 61.300 -0.042 0.000 1.282 106 I CB 0.511 38.539 38.000 0.048 0.000 1.409 106 I HN 0.347 nan 8.210 nan 0.000 0.484 107 S N 5.009 120.747 115.700 0.064 0.000 2.600 107 S HA 0.371 4.841 4.470 0.001 0.000 0.265 107 S C 1.419 176.081 174.600 0.103 0.000 1.325 107 S CA 0.018 58.262 58.200 0.073 0.000 1.002 107 S CB 1.389 64.635 63.200 0.075 0.000 0.921 107 S HN 0.692 nan 8.310 nan 0.000 0.554 108 A N 2.058 124.921 122.820 0.072 0.000 1.908 108 A HA 0.065 4.386 4.320 0.001 0.000 0.218 108 A C 2.423 180.085 177.584 0.130 0.000 1.181 108 A CA 2.058 54.144 52.037 0.082 0.000 0.627 108 A CB -1.726 17.297 19.000 0.038 0.000 0.818 108 A HN 1.403 nan 8.150 nan 0.000 0.445 109 A N -0.687 122.194 122.820 0.101 0.000 1.898 109 A HA -0.132 4.189 4.320 0.001 0.000 0.216 109 A C 1.981 179.634 177.584 0.115 0.000 1.181 109 A CA 1.511 53.607 52.037 0.097 0.000 0.620 109 A CB -0.425 18.620 19.000 0.076 0.000 0.819 109 A HN 0.604 nan 8.150 nan 0.000 0.442 110 E N -1.526 118.752 120.200 0.130 0.000 2.152 110 E HA -0.120 4.230 4.350 0.001 0.000 0.192 110 E C 1.718 178.395 176.600 0.127 0.000 0.983 110 E CA 0.793 57.273 56.400 0.134 0.000 0.818 110 E CB -0.211 29.577 29.700 0.147 0.000 0.758 110 E HN 0.682 nan 8.360 nan 0.000 0.467 111 F N 1.305 121.266 119.950 0.019 0.000 2.134 111 F HA -0.105 4.424 4.527 0.004 0.000 0.299 111 F C 2.225 178.032 175.800 0.012 0.000 1.097 111 F CA 1.728 59.722 58.000 -0.009 0.000 1.264 111 F CB -0.390 38.578 39.000 -0.054 0.000 1.001 111 F HN -0.030 nan 8.300 nan 0.000 0.479 112 G N -0.162 108.731 108.800 0.155 0.000 2.498 112 G HA2 -0.264 3.697 3.960 0.001 0.000 0.219 112 G HA3 -0.264 3.697 3.960 0.001 0.000 0.219 112 G C 1.620 176.523 174.900 0.004 0.000 1.119 112 G CA 0.579 45.732 45.100 0.087 0.000 0.766 112 G HN 0.343 nan 8.290 nan 0.000 0.552 113 K N -0.517 119.876 120.400 -0.012 0.000 2.360 113 K HA -0.003 4.318 4.320 0.001 0.000 0.201 113 K C 2.022 178.575 176.600 -0.078 0.000 1.046 113 K CA 0.296 56.572 56.287 -0.019 0.000 0.945 113 K CB -0.079 32.434 32.500 0.022 0.000 0.750 113 K HN 0.320 nan 8.250 nan 0.000 0.464 114 I N 1.956 122.426 120.570 -0.166 0.000 2.614 114 I HA -0.216 3.954 4.170 0.001 0.000 0.258 114 I C 1.347 177.400 176.117 -0.106 0.000 1.189 114 I CA 1.048 62.233 61.300 -0.191 0.000 1.462 114 I CB -0.237 37.558 38.000 -0.340 0.000 1.092 114 I HN 0.149 nan 8.210 nan 0.000 0.442 115 N N 0.887 119.557 118.700 -0.050 0.000 2.094 115 N HA -0.162 4.579 4.740 0.001 0.000 0.191 115 N C 1.886 177.387 175.510 -0.015 0.000 1.023 115 N CA 1.540 54.591 53.050 0.001 0.000 0.857 115 N CB -0.816 37.694 38.487 0.038 0.000 1.013 115 N HN 0.531 nan 8.380 nan 0.000 0.426 116 G N 1.978 110.763 108.800 -0.025 0.000 2.511 116 G HA2 -0.176 3.784 3.960 0.001 0.000 0.216 116 G HA3 -0.176 3.784 3.960 0.001 0.000 0.216 116 G C -0.734 174.135 174.900 -0.051 0.000 1.218 116 G CA 0.659 45.743 45.100 -0.026 0.000 0.788 116 G HN 0.315 nan 8.290 nan 0.000 0.560 117 P HA -0.082 nan 4.420 nan 0.000 0.216 117 P C 1.940 179.166 177.300 -0.124 0.000 1.150 117 P CA 0.871 63.904 63.100 -0.111 0.000 0.843 117 P CB -0.058 31.551 31.700 -0.152 0.000 0.787 118 I N -0.668 119.825 120.570 -0.129 0.000 2.202 118 I HA -0.263 3.908 4.170 0.001 0.000 0.242 118 I C 2.468 178.501 176.117 -0.141 0.000 1.091 118 I CA 1.489 62.679 61.300 -0.183 0.000 1.368 118 I CB -0.462 37.437 38.000 -0.169 0.000 1.058 118 I HN -0.062 nan 8.210 nan 0.000 0.410 119 K N 1.507 121.872 120.400 -0.060 0.000 2.074 119 K HA -0.227 4.094 4.320 0.001 0.000 0.209 119 K C 2.091 178.678 176.600 -0.023 0.000 1.048 119 K CA 1.637 57.917 56.287 -0.010 0.000 0.926 119 K CB 0.036 32.547 32.500 0.018 0.000 0.713 119 K HN 0.204 nan 8.250 nan 0.000 0.444 120 K N -0.041 120.333 120.400 -0.043 0.000 2.057 120 K HA -0.085 4.236 4.320 0.001 0.000 0.206 120 K C 2.059 178.627 176.600 -0.054 0.000 1.050 120 K CA 1.378 57.640 56.287 -0.041 0.000 0.935 120 K CB -0.060 32.412 32.500 -0.047 0.000 0.715 120 K HN -0.011 nan 8.250 nan 0.000 0.439 121 V N 2.067 121.926 119.914 -0.091 0.000 2.343 121 V HA -0.228 3.893 4.120 0.001 0.000 0.247 121 V C 2.278 178.323 176.094 -0.082 0.000 1.051 121 V CA 1.490 63.725 62.300 -0.107 0.000 1.036 121 V CB -0.381 31.348 31.823 -0.157 0.000 0.654 121 V HN 0.264 nan 8.190 nan 0.000 0.451 122 L N -0.002 121.170 121.223 -0.086 0.000 1.989 122 L HA -0.217 4.124 4.340 0.001 0.000 0.211 122 L C 2.772 179.707 176.870 0.108 0.000 1.071 122 L CA 1.803 56.646 54.840 0.005 0.000 0.749 122 L CB -0.840 41.221 42.059 0.004 0.000 0.890 122 L HN 0.370 nan 8.230 nan 0.000 0.431 123 A N 0.042 122.894 122.820 0.052 0.000 1.927 123 A HA -0.318 4.003 4.320 0.001 0.000 0.220 123 A C 2.498 180.081 177.584 -0.001 0.000 1.185 123 A CA 2.453 54.508 52.037 0.031 0.000 0.639 123 A CB -0.968 18.041 19.000 0.015 0.000 0.820 123 A HN 0.587 nan 8.150 nan 0.000 0.451 124 S N -1.053 114.640 115.700 -0.011 0.000 2.400 124 S HA -0.137 4.334 4.470 0.001 0.000 0.232 124 S C 1.439 176.019 174.600 -0.033 0.000 1.025 124 S CA 1.776 59.959 58.200 -0.028 0.000 0.993 124 S CB -0.194 62.982 63.200 -0.039 0.000 0.808 124 S HN 0.348 nan 8.310 nan 0.000 0.478 125 K N 1.460 121.859 120.400 -0.003 0.000 2.437 125 K HA 0.363 4.684 4.320 0.001 0.000 0.205 125 K C -0.128 176.344 176.600 -0.214 0.000 1.026 125 K CA -0.013 56.256 56.287 -0.029 0.000 1.153 125 K CB -0.827 31.761 32.500 0.146 0.000 0.863 125 K HN 0.631 nan 8.250 nan 0.000 0.502 126 N N -0.597 117.997 118.700 -0.177 0.000 2.741 126 N HA -0.208 4.533 4.740 0.001 0.000 0.250 126 N C -1.071 174.199 175.510 -0.400 0.000 1.115 126 N CA 0.380 53.281 53.050 -0.249 0.000 0.724 126 N CB -1.689 36.644 38.487 -0.258 0.000 1.090 126 N HN 0.089 nan 8.380 nan 0.000 0.558 127 F N 1.018 120.885 119.950 -0.137 0.000 2.404 127 F HA 0.499 5.026 4.527 -0.001 0.000 0.358 127 F C 1.706 177.533 175.800 0.044 0.000 1.120 127 F CA -0.142 57.744 58.000 -0.190 0.000 1.144 127 F CB 0.821 39.616 39.000 -0.342 0.000 1.133 127 F HN 0.075 nan 8.300 nan 0.000 0.495 128 G N 1.980 110.964 108.800 0.307 0.000 2.531 128 G HA2 0.045 4.006 3.960 0.001 0.000 0.253 128 G HA3 0.045 4.006 3.960 0.001 0.000 0.253 128 G C 0.554 175.627 174.900 0.288 0.000 1.439 128 G CA -0.337 44.908 45.100 0.240 0.000 1.056 128 G HN 0.478 nan 8.290 nan 0.000 0.555 129 D N -0.629 119.881 120.400 0.182 0.000 2.123 129 D HA -0.109 4.531 4.640 0.001 0.000 0.196 129 D C 2.131 178.505 176.300 0.122 0.000 0.992 129 D CA 0.992 55.072 54.000 0.133 0.000 0.833 129 D CB -0.047 40.802 40.800 0.082 0.000 0.954 129 D HN 0.464 nan 8.370 nan 0.000 0.455 130 K N -0.238 120.218 120.400 0.092 0.000 2.032 130 K HA -0.205 4.115 4.320 0.001 0.000 0.209 130 K C 2.079 178.634 176.600 -0.074 0.000 1.048 130 K CA 1.197 57.458 56.287 -0.043 0.000 0.927 130 K CB -0.190 32.220 32.500 -0.149 0.000 0.712 130 K HN 0.178 nan 8.250 nan 0.000 0.441 131 Y N 0.227 120.633 120.300 0.177 0.000 2.200 131 Y HA -0.108 4.441 4.550 -0.001 0.000 0.290 131 Y C 2.446 178.519 175.900 0.288 0.000 1.137 131 Y CA 1.232 59.480 58.100 0.247 0.000 1.163 131 Y CB -0.479 38.166 38.460 0.309 0.000 0.988 131 Y HN 0.193 nan 8.280 nan 0.000 0.518 132 A N 0.435 123.462 122.820 0.345 0.000 1.933 132 A HA -0.234 4.087 4.320 0.001 0.000 0.218 132 A C 1.914 179.626 177.584 0.213 0.000 1.175 132 A CA 2.004 54.196 52.037 0.258 0.000 0.628 132 A CB -0.993 18.105 19.000 0.165 0.000 0.814 132 A HN 0.638 nan 8.150 nan 0.000 0.444 133 N N 0.157 118.940 118.700 0.138 0.000 2.120 133 N HA -0.075 4.666 4.740 0.001 0.000 0.188 133 N C 1.998 177.541 175.510 0.055 0.000 1.024 133 N CA 0.940 54.036 53.050 0.076 0.000 0.852 133 N CB -0.257 38.249 38.487 0.031 0.000 1.003 133 N HN 0.504 nan 8.380 nan 0.000 0.424 134 A N 0.872 123.718 122.820 0.042 0.000 1.877 134 A HA -0.148 4.173 4.320 0.001 0.000 0.216 134 A C 1.720 179.258 177.584 -0.077 0.000 1.186 134 A CA 1.149 53.153 52.037 -0.055 0.000 0.620 134 A CB -1.065 17.872 19.000 -0.106 0.000 0.822 134 A HN 0.415 nan 8.150 nan 0.000 0.443 135 W N -0.287 121.028 121.300 0.024 0.000 2.358 135 W HA -0.056 4.606 4.660 0.003 0.000 0.303 135 W C 2.772 179.303 176.519 0.021 0.000 1.208 135 W CA 1.607 58.968 57.345 0.027 0.000 1.274 135 W CB -0.311 29.175 29.460 0.043 0.000 1.138 135 W HN 0.393 nan 8.180 nan 0.000 0.515 136 A N 0.290 123.237 122.820 0.212 0.000 1.978 136 A HA -0.236 4.085 4.320 0.001 0.000 0.220 136 A C 1.867 179.489 177.584 0.063 0.000 1.170 136 A CA 1.941 54.054 52.037 0.127 0.000 0.636 136 A CB -0.609 18.449 19.000 0.097 0.000 0.810 136 A HN 0.341 nan 8.150 nan 0.000 0.448 137 K N -1.042 119.365 120.400 0.012 0.000 2.097 137 K HA -0.043 4.278 4.320 0.001 0.000 0.205 137 K C 1.879 178.434 176.600 -0.074 0.000 1.050 137 K CA 1.158 57.419 56.287 -0.042 0.000 0.938 137 K CB -0.271 32.184 32.500 -0.074 0.000 0.718 137 K HN 0.396 nan 8.250 nan 0.000 0.442 138 L N 0.918 122.079 121.223 -0.102 0.000 2.027 138 L HA -0.123 4.218 4.340 0.001 0.000 0.206 138 L C 1.931 178.776 176.870 -0.042 0.000 1.074 138 L CA 1.485 56.240 54.840 -0.141 0.000 0.745 138 L CB -0.399 41.505 42.059 -0.260 0.000 0.898 138 L HN -0.113 nan 8.230 nan 0.000 0.433 139 V N 0.446 120.415 119.914 0.092 0.000 2.380 139 V HA -0.335 3.786 4.120 0.001 0.000 0.251 139 V C 2.815 178.971 176.094 0.104 0.000 1.063 139 V CA 1.681 64.101 62.300 0.199 0.000 1.055 139 V CB -1.481 30.489 31.823 0.244 0.000 0.657 139 V HN 0.628 nan 8.190 nan 0.000 0.455 140 A N -0.368 122.474 122.820 0.037 0.000 2.015 140 A HA -0.114 4.206 4.320 0.001 0.000 0.219 140 A C 2.346 179.897 177.584 -0.055 0.000 1.163 140 A CA 1.740 53.778 52.037 0.002 0.000 0.646 140 A CB -0.499 18.498 19.000 -0.005 0.000 0.806 140 A HN 0.379 nan 8.150 nan 0.000 0.448 141 V N -0.302 119.551 119.914 -0.102 0.000 2.295 141 V HA -0.238 3.882 4.120 0.001 0.000 0.246 141 V C 2.538 178.522 176.094 -0.183 0.000 1.049 141 V CA 2.070 64.275 62.300 -0.159 0.000 1.024 141 V CB -0.969 30.716 31.823 -0.230 0.000 0.648 141 V HN 0.381 nan 8.190 nan 0.000 0.447 142 V N -0.378 119.407 119.914 -0.214 0.000 2.358 142 V HA -0.302 3.819 4.120 0.001 0.000 0.246 142 V C 2.444 178.363 176.094 -0.292 0.000 1.047 142 V CA 1.963 64.078 62.300 -0.309 0.000 1.035 142 V CB -0.860 30.691 31.823 -0.454 0.000 0.658 142 V HN 0.554 nan 8.190 nan 0.000 0.452 143 Q N 0.009 119.707 119.800 -0.171 0.000 2.226 143 Q HA -0.146 4.195 4.340 0.001 0.000 0.204 143 Q C 2.348 178.300 176.000 -0.081 0.000 0.975 143 Q CA 1.554 57.300 55.803 -0.095 0.000 0.866 143 Q CB -0.405 28.342 28.738 0.016 0.000 0.915 143 Q HN 0.691 nan 8.270 nan 0.000 0.440 144 A N 0.683 123.454 122.820 -0.082 0.000 2.067 144 A HA -0.018 4.302 4.320 0.001 0.000 0.219 144 A C 2.058 179.603 177.584 -0.064 0.000 1.158 144 A CA 1.405 53.405 52.037 -0.062 0.000 0.661 144 A CB -0.308 18.655 19.000 -0.062 0.000 0.801 144 A HN 0.360 nan 8.150 nan 0.000 0.452 145 A N -1.289 121.475 122.820 -0.093 0.000 2.275 145 A HA 0.557 4.878 4.320 0.001 0.000 0.212 145 A C 0.813 178.351 177.584 -0.077 0.000 1.201 145 A CA -0.061 51.928 52.037 -0.081 0.000 0.843 145 A CB -0.101 18.840 19.000 -0.099 0.000 0.873 145 A HN 0.400 nan 8.150 nan 0.000 0.492 146 L N 0.000 121.172 121.223 -0.085 0.000 2.949 146 L HA 0.000 4.341 4.340 0.001 0.000 0.249 146 L CA 0.000 54.803 54.840 -0.062 0.000 0.813 146 L CB 0.000 41.999 42.059 -0.100 0.000 0.961 146 L HN 0.000 nan 8.230 nan 0.000 0.502