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 2aup_1_B DATA FIRST_RESID 2 DATA SEQUENCE SVYDAAAQLT ADVKKDLRDS WKVIGSDKKG NGVALMTTLF ADNQETIGYF DATA SEQUENCE KRLGDVSQGM ANDKLRGHSI TLMYALQNFI DQLDNPDDLV CVVEKYAVNH 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 0.000 174.596 174.600 -0.006 0.000 1.055 2 S CA 0.000 58.205 58.200 0.008 0.000 1.107 2 S CB 0.000 63.203 63.200 0.006 0.000 0.593 3 V N 0.675 120.572 119.914 -0.029 0.000 2.295 3 V HA -0.161 3.899 4.120 -0.099 0.000 0.246 3 V C 2.114 178.142 176.094 -0.110 0.000 1.049 3 V CA 1.865 64.099 62.300 -0.111 0.000 1.024 3 V CB -1.154 30.552 31.823 -0.195 0.000 0.648 3 V HN 0.769 nan 8.190 nan 0.000 0.447 4 Y N 0.956 121.221 120.300 -0.059 0.000 2.165 4 Y HA -0.244 4.247 4.550 -0.098 0.000 0.286 4 Y C 2.497 178.364 175.900 -0.055 0.000 1.155 4 Y CA 1.961 60.028 58.100 -0.055 0.000 1.164 4 Y CB -0.480 37.954 38.460 -0.042 0.000 0.978 4 Y HN 0.303 nan 8.280 nan 0.000 0.513 5 D N -0.710 119.754 120.400 0.107 0.000 2.144 5 D HA -0.136 4.445 4.640 -0.099 0.000 0.200 5 D C 2.215 178.514 176.300 -0.002 0.000 0.978 5 D CA 1.287 55.311 54.000 0.041 0.000 0.833 5 D CB -0.462 40.353 40.800 0.024 0.000 0.961 5 D HN 0.342 nan 8.370 nan 0.000 0.470 6 A N 0.797 123.599 122.820 -0.030 0.000 1.930 6 A HA 0.047 4.308 4.320 -0.099 0.000 0.217 6 A C 2.259 179.794 177.584 -0.082 0.000 1.175 6 A CA 1.777 53.776 52.037 -0.063 0.000 0.627 6 A CB -0.591 18.355 19.000 -0.091 0.000 0.815 6 A HN 0.214 nan 8.150 nan 0.000 0.443 7 A N -0.150 122.614 122.820 -0.093 0.000 2.015 7 A HA 0.227 4.488 4.320 -0.099 0.000 0.219 7 A C 2.347 179.894 177.584 -0.062 0.000 1.163 7 A CA 1.647 53.618 52.037 -0.109 0.000 0.646 7 A CB -0.782 18.134 19.000 -0.141 0.000 0.806 7 A HN 1.023 nan 8.150 nan 0.000 0.448 8 A N -1.092 121.713 122.820 -0.025 0.000 2.070 8 A HA -0.147 4.114 4.320 -0.099 0.000 0.220 8 A C 1.978 179.543 177.584 -0.031 0.000 1.159 8 A CA 1.396 53.425 52.037 -0.013 0.000 0.656 8 A CB -0.323 18.679 19.000 0.004 0.000 0.800 8 A HN 0.491 nan 8.150 nan 0.000 0.453 9 Q N -0.474 119.299 119.800 -0.045 0.000 2.378 9 Q HA 0.079 4.360 4.340 -0.099 0.000 0.205 9 Q C 0.272 176.234 176.000 -0.064 0.000 0.954 9 Q CA 0.424 56.197 55.803 -0.049 0.000 0.901 9 Q CB -0.224 28.483 28.738 -0.051 0.000 0.981 9 Q HN 0.649 nan 8.270 nan 0.000 0.483 10 L N 3.037 124.213 121.223 -0.079 0.000 2.415 10 L HA 0.077 4.357 4.340 -0.099 0.000 0.269 10 L C 0.776 177.602 176.870 -0.074 0.000 1.244 10 L CA -0.349 54.433 54.840 -0.096 0.000 1.113 10 L CB -0.480 41.504 42.059 -0.125 0.000 1.352 10 L HN 0.033 nan 8.230 nan 0.000 0.433 11 T N -1.662 112.853 114.554 -0.064 0.000 2.754 11 T HA 0.356 4.646 4.350 -0.099 0.000 0.286 11 T C 1.482 176.152 174.700 -0.050 0.000 0.997 11 T CA -0.104 61.967 62.100 -0.049 0.000 0.982 11 T CB 1.648 70.491 68.868 -0.041 0.000 1.027 11 T HN 0.418 nan 8.240 nan 0.000 0.529 12 A N 0.659 123.456 122.820 -0.037 0.000 1.917 12 A HA -0.153 4.108 4.320 -0.099 0.000 0.219 12 A C 2.079 179.642 177.584 -0.034 0.000 1.182 12 A CA 1.974 53.992 52.037 -0.032 0.000 0.633 12 A CB -1.080 17.907 19.000 -0.021 0.000 0.819 12 A HN 0.925 nan 8.150 nan 0.000 0.448 13 D N -0.648 119.729 120.400 -0.037 0.000 2.183 13 D HA -0.043 4.537 4.640 -0.099 0.000 0.203 13 D C 2.070 178.334 176.300 -0.061 0.000 0.969 13 D CA 1.175 55.150 54.000 -0.041 0.000 0.842 13 D CB -0.190 40.585 40.800 -0.042 0.000 0.957 13 D HN 0.241 nan 8.370 nan 0.000 0.484 14 V N 1.237 121.106 119.914 -0.074 0.000 2.358 14 V HA -0.228 3.833 4.120 -0.099 0.000 0.246 14 V C 2.301 178.324 176.094 -0.120 0.000 1.047 14 V CA 1.560 63.800 62.300 -0.101 0.000 1.035 14 V CB -0.260 31.499 31.823 -0.107 0.000 0.658 14 V HN 0.105 nan 8.190 nan 0.000 0.452 15 K N 0.140 120.478 120.400 -0.104 0.000 2.097 15 K HA -0.220 4.040 4.320 -0.099 0.000 0.206 15 K C 2.186 178.747 176.600 -0.065 0.000 1.049 15 K CA 1.468 57.690 56.287 -0.108 0.000 0.933 15 K CB -0.205 32.245 32.500 -0.083 0.000 0.717 15 K HN 0.231 nan 8.250 nan 0.000 0.442 16 K N 1.529 121.911 120.400 -0.030 0.000 2.057 16 K HA -0.149 4.112 4.320 -0.099 0.000 0.207 16 K C 1.308 177.946 176.600 0.063 0.000 1.049 16 K CA 1.791 58.089 56.287 0.017 0.000 0.931 16 K CB -0.183 32.328 32.500 0.019 0.000 0.714 16 K HN 0.025 nan 8.250 nan 0.000 0.440 17 D N 0.184 120.604 120.400 0.034 0.000 2.178 17 D HA -0.095 4.485 4.640 -0.099 0.000 0.202 17 D C 1.907 178.326 176.300 0.198 0.000 0.974 17 D CA 0.921 54.996 54.000 0.125 0.000 0.841 17 D CB 0.012 40.761 40.800 -0.086 0.000 0.953 17 D HN 0.214 nan 8.370 nan 0.000 0.478 18 L N 0.395 121.599 121.223 -0.032 0.000 2.005 18 L HA -0.111 4.169 4.340 -0.099 0.000 0.207 18 L C 2.632 179.524 176.870 0.037 0.000 1.072 18 L CA 1.091 55.809 54.840 -0.202 0.000 0.744 18 L CB -0.227 41.542 42.059 -0.484 0.000 0.895 18 L HN -0.080 nan 8.230 nan 0.000 0.433 19 R N -0.080 120.447 120.500 0.045 0.000 2.091 19 R HA -0.169 4.111 4.340 -0.099 0.000 0.238 19 R C 1.927 178.343 176.300 0.193 0.000 1.136 19 R CA 1.640 57.819 56.100 0.131 0.000 0.959 19 R CB -0.426 29.924 30.300 0.082 0.000 0.856 19 R HN 0.353 nan 8.270 nan 0.000 0.437 20 D N 0.060 120.572 120.400 0.187 0.000 2.117 20 D HA -0.123 4.457 4.640 -0.099 0.000 0.197 20 D C 2.080 178.443 176.300 0.106 0.000 0.987 20 D CA 1.897 56.016 54.000 0.198 0.000 0.829 20 D CB -0.261 40.718 40.800 0.297 0.000 0.961 20 D HN 0.221 nan 8.370 nan 0.000 0.460 21 S N -0.535 115.161 115.700 -0.006 0.000 2.406 21 S HA -0.134 4.277 4.470 -0.099 0.000 0.228 21 S C 1.994 176.477 174.600 -0.195 0.000 1.020 21 S CA 0.253 58.090 58.200 -0.604 0.000 0.965 21 S CB -0.864 61.993 63.200 -0.571 0.000 0.798 21 S HN 0.509 nan 8.310 nan 0.000 0.488 22 W N 2.588 123.891 121.300 0.005 0.000 2.425 22 W HA 0.041 4.639 4.660 -0.102 0.000 0.277 22 W C 1.948 178.459 176.519 -0.013 0.000 1.231 22 W CA 1.114 58.500 57.345 0.067 0.000 1.248 22 W CB -0.141 29.419 29.460 0.167 0.000 1.117 22 W HN 0.346 nan 8.180 nan 0.000 0.568 23 K N 0.198 120.601 120.400 0.004 0.000 2.152 23 K HA -0.200 4.061 4.320 -0.099 0.000 0.206 23 K C 1.694 178.193 176.600 -0.168 0.000 1.048 23 K CA 1.824 58.069 56.287 -0.069 0.000 0.933 23 K CB -0.125 32.399 32.500 0.039 0.000 0.721 23 K HN 0.044 nan 8.250 nan 0.000 0.447 24 V N 0.491 120.313 119.914 -0.154 0.000 2.436 24 V HA -0.128 3.933 4.120 -0.099 0.000 0.240 24 V C 2.077 178.009 176.094 -0.270 0.000 1.040 24 V CA 0.735 62.959 62.300 -0.125 0.000 1.052 24 V CB -0.170 31.712 31.823 0.098 0.000 0.707 24 V HN 0.226 nan 8.190 nan 0.000 0.469 25 I N 1.669 122.017 120.570 -0.370 0.000 2.286 25 I HA -0.125 3.985 4.170 -0.099 0.000 0.248 25 I C 2.427 178.093 176.117 -0.751 0.000 1.115 25 I CA 2.098 63.128 61.300 -0.449 0.000 1.392 25 I CB -1.713 36.059 38.000 -0.380 0.000 1.065 25 I HN 0.423 nan 8.210 nan 0.000 0.418 26 G N 0.220 108.217 108.800 -1.337 0.000 2.848 26 G HA2 -0.087 3.814 3.960 -0.099 0.000 0.208 26 G HA3 -0.087 3.814 3.960 -0.099 0.000 0.208 26 G C 1.559 175.974 174.900 -0.809 0.000 1.152 26 G CA 0.763 44.825 45.100 -1.731 0.000 0.789 26 G HN 0.529 nan 8.290 nan 0.000 0.531 27 S N -0.965 114.414 115.700 -0.534 0.000 2.527 27 S HA 0.043 4.454 4.470 -0.099 0.000 0.222 27 S C 0.622 175.086 174.600 -0.228 0.000 0.985 27 S CA 0.518 58.536 58.200 -0.304 0.000 0.921 27 S CB 0.365 63.437 63.200 -0.214 0.000 0.772 27 S HN 0.136 nan 8.310 nan 0.000 0.529 28 D N 0.727 120.973 120.400 -0.257 0.000 2.552 28 D HA 0.330 4.910 4.640 -0.099 0.000 0.285 28 D C 0.580 176.763 176.300 -0.196 0.000 1.206 28 D CA -0.370 53.523 54.000 -0.178 0.000 0.826 28 D CB 0.578 41.293 40.800 -0.141 0.000 1.179 28 D HN 0.087 nan 8.370 nan 0.000 0.508 29 K N 0.766 121.047 120.400 -0.199 0.000 2.057 29 K HA -0.162 4.098 4.320 -0.099 0.000 0.207 29 K C 1.756 178.296 176.600 -0.099 0.000 1.049 29 K CA 0.879 57.058 56.287 -0.181 0.000 0.931 29 K CB 0.374 32.754 32.500 -0.200 0.000 0.714 29 K HN 0.180 nan 8.250 nan 0.000 0.440 30 K N 0.664 121.029 120.400 -0.059 0.000 2.002 30 K HA -0.131 4.130 4.320 -0.099 0.000 0.209 30 K C 2.247 178.814 176.600 -0.054 0.000 1.048 30 K CA 1.643 57.910 56.287 -0.033 0.000 0.930 30 K CB -0.309 32.183 32.500 -0.013 0.000 0.714 30 K HN 0.212 nan 8.250 nan 0.000 0.438 31 G N 0.881 109.640 108.800 -0.069 0.000 2.433 31 G HA2 -0.236 3.664 3.960 -0.099 0.000 0.216 31 G HA3 -0.236 3.664 3.960 -0.099 0.000 0.216 31 G C 1.311 176.156 174.900 -0.092 0.000 1.186 31 G CA 0.770 45.826 45.100 -0.073 0.000 0.779 31 G HN 0.300 nan 8.290 nan 0.000 0.543 32 N N 1.118 119.745 118.700 -0.121 0.000 2.331 32 N HA -0.048 4.632 4.740 -0.099 0.000 0.180 32 N C 2.305 177.734 175.510 -0.135 0.000 1.019 32 N CA 1.067 54.033 53.050 -0.141 0.000 0.881 32 N CB -0.451 37.924 38.487 -0.188 0.000 0.972 32 N HN 0.325 nan 8.380 nan 0.000 0.435 33 G N 0.792 109.521 108.800 -0.118 0.000 2.404 33 G HA2 -0.143 3.758 3.960 -0.099 0.000 0.215 33 G HA3 -0.143 3.758 3.960 -0.099 0.000 0.215 33 G C 1.668 176.498 174.900 -0.116 0.000 1.174 33 G CA 0.476 45.510 45.100 -0.110 0.000 0.780 33 G HN 0.168 nan 8.290 nan 0.000 0.537 34 V N 1.505 121.364 119.914 -0.092 0.000 2.515 34 V HA -0.075 3.986 4.120 -0.099 0.000 0.250 34 V C 3.280 179.303 176.094 -0.118 0.000 1.058 34 V CA 1.804 64.051 62.300 -0.088 0.000 1.064 34 V CB -0.600 31.192 31.823 -0.051 0.000 0.675 34 V HN 0.465 nan 8.190 nan 0.000 0.461 35 A N -0.339 122.413 122.820 -0.112 0.000 1.902 35 A HA -0.151 4.109 4.320 -0.099 0.000 0.217 35 A C 2.238 179.731 177.584 -0.152 0.000 1.181 35 A CA 1.659 53.627 52.037 -0.115 0.000 0.623 35 A CB -0.468 18.470 19.000 -0.104 0.000 0.818 35 A HN 0.479 nan 8.150 nan 0.000 0.443 36 L N -1.121 119.999 121.223 -0.172 0.000 1.994 36 L HA -0.227 4.054 4.340 -0.099 0.000 0.208 36 L C 2.893 179.592 176.870 -0.284 0.000 1.071 36 L CA 1.387 56.106 54.840 -0.202 0.000 0.745 36 L CB -0.409 41.534 42.059 -0.193 0.000 0.892 36 L HN 0.345 nan 8.230 nan 0.000 0.431 37 M N -0.528 118.865 119.600 -0.346 0.000 2.086 37 M HA -0.160 4.261 4.480 -0.099 0.000 0.261 37 M C 2.551 178.353 176.300 -0.831 0.000 1.067 37 M CA 2.406 57.316 55.300 -0.649 0.000 1.116 37 M CB -1.684 30.585 32.600 -0.553 0.000 1.348 37 M HN 0.437 nan 8.290 nan 0.000 0.407 38 T N -2.985 111.325 114.554 -0.407 0.000 2.915 38 T HA -0.082 4.209 4.350 -0.099 0.000 0.269 38 T C 1.747 176.365 174.700 -0.137 0.000 1.071 38 T CA 1.827 63.812 62.100 -0.190 0.000 1.132 38 T CB -0.790 68.044 68.868 -0.056 0.000 0.878 38 T HN 0.285 nan 8.240 nan 0.000 0.479 39 T N 1.931 116.382 114.554 -0.173 0.000 2.857 39 T HA 0.136 4.427 4.350 -0.099 0.000 0.266 39 T C 1.736 176.373 174.700 -0.105 0.000 1.048 39 T CA 0.899 62.935 62.100 -0.107 0.000 1.139 39 T CB -0.403 68.401 68.868 -0.106 0.000 0.874 39 T HN 0.255 nan 8.240 nan 0.000 0.455 40 L N 0.673 121.767 121.223 -0.214 0.000 2.046 40 L HA 0.016 4.297 4.340 -0.099 0.000 0.208 40 L C 1.826 178.707 176.870 0.019 0.000 1.077 40 L CA 1.815 56.560 54.840 -0.158 0.000 0.747 40 L CB -0.793 41.086 42.059 -0.300 0.000 0.896 40 L HN 0.112 nan 8.230 nan 0.000 0.432 41 F N 0.140 120.064 119.950 -0.042 0.000 2.186 41 F HA -0.035 4.520 4.527 0.045 0.000 0.299 41 F C 2.586 178.382 175.800 -0.007 0.000 1.090 41 F CA 0.738 58.724 58.000 -0.023 0.000 1.307 41 F CB -1.722 37.245 39.000 -0.054 0.000 1.019 41 F HN 0.219 nan 8.300 nan 0.000 0.489 42 A N -0.156 122.764 122.820 0.166 0.000 1.929 42 A HA -0.122 4.138 4.320 -0.099 0.000 0.216 42 A C 1.928 179.553 177.584 0.068 0.000 1.176 42 A CA 1.807 53.900 52.037 0.093 0.000 0.628 42 A CB -0.642 18.389 19.000 0.051 0.000 0.816 42 A HN 0.236 nan 8.150 nan 0.000 0.444 43 D N -0.264 120.170 120.400 0.057 0.000 2.183 43 D HA -0.000 4.580 4.640 -0.099 0.000 0.205 43 D C -0.136 176.202 176.300 0.064 0.000 0.962 43 D CA 0.903 54.930 54.000 0.045 0.000 0.849 43 D CB -0.228 40.586 40.800 0.023 0.000 0.978 43 D HN 0.465 nan 8.370 nan 0.000 0.488 44 N N 0.500 119.257 118.700 0.095 0.000 2.841 44 N HA 0.081 4.761 4.740 -0.099 0.000 0.257 44 N C 0.856 176.458 175.510 0.154 0.000 1.396 44 N CA -0.149 52.970 53.050 0.114 0.000 0.823 44 N CB 1.187 39.747 38.487 0.121 0.000 1.162 44 N HN 0.020 nan 8.380 nan 0.000 0.503 45 Q N 0.823 120.691 119.800 0.114 0.000 2.217 45 Q HA -0.299 3.982 4.340 -0.099 0.000 0.209 45 Q C 1.344 177.399 176.000 0.090 0.000 0.988 45 Q CA 1.517 57.377 55.803 0.095 0.000 0.878 45 Q CB -0.182 28.586 28.738 0.050 0.000 0.909 45 Q HN 0.534 nan 8.270 nan 0.000 0.424 46 E N 1.734 121.992 120.200 0.098 0.000 2.333 46 E HA -0.186 4.105 4.350 -0.099 0.000 0.198 46 E C 1.666 178.360 176.600 0.156 0.000 1.007 46 E CA 1.717 58.170 56.400 0.088 0.000 0.845 46 E CB -0.511 29.239 29.700 0.083 0.000 0.766 46 E HN 0.629 nan 8.360 nan 0.000 0.507 47 T N -0.770 113.949 114.554 0.274 0.000 3.035 47 T HA 0.055 4.345 4.350 -0.099 0.000 0.268 47 T C 2.089 177.111 174.700 0.536 0.000 1.109 47 T CA 0.516 62.910 62.100 0.490 0.000 1.119 47 T CB -0.504 68.679 68.868 0.525 0.000 0.900 47 T HN 0.162 nan 8.240 nan 0.000 0.503 48 I N 1.743 122.451 120.570 0.229 0.000 2.567 48 I HA -0.014 4.096 4.170 -0.099 0.000 0.257 48 I C 2.869 179.018 176.117 0.054 0.000 1.184 48 I CA 0.979 62.276 61.300 -0.004 0.000 1.451 48 I CB -0.715 37.126 38.000 -0.265 0.000 1.089 48 I HN 0.424 nan 8.210 nan 0.000 0.441 49 G N 0.261 109.048 108.800 -0.022 0.000 2.462 49 G HA2 -0.254 3.647 3.960 -0.099 0.000 0.220 49 G HA3 -0.254 3.647 3.960 -0.099 0.000 0.220 49 G C 1.273 176.013 174.900 -0.266 0.000 1.121 49 G CA 0.615 45.601 45.100 -0.191 0.000 0.758 49 G HN 0.389 nan 8.290 nan 0.000 0.559 50 Y N -1.194 119.055 120.300 -0.085 0.000 2.523 50 Y HA 0.325 4.826 4.550 -0.083 0.000 0.279 50 Y C 0.927 176.533 175.900 -0.490 0.000 1.139 50 Y CA -0.238 57.675 58.100 -0.312 0.000 1.296 50 Y CB 0.198 38.372 38.460 -0.477 0.000 1.045 50 Y HN 0.149 nan 8.280 nan 0.000 0.538 51 F N -0.250 119.743 119.950 0.073 0.000 2.837 51 F HA 0.285 4.710 4.527 -0.170 0.000 0.298 51 F C 1.659 177.423 175.800 -0.061 0.000 1.161 51 F CA -0.677 57.320 58.000 -0.004 0.000 1.353 51 F CB -0.000 38.998 39.000 -0.003 0.000 0.951 51 F HN -0.140 nan 8.300 nan 0.000 0.508 52 K N 0.980 121.405 120.400 0.042 0.000 2.152 52 K HA -0.199 4.062 4.320 -0.099 0.000 0.206 52 K C 2.371 178.985 176.600 0.023 0.000 1.048 52 K CA 1.282 57.573 56.287 0.007 0.000 0.933 52 K CB 0.026 32.511 32.500 -0.024 0.000 0.721 52 K HN 0.275 nan 8.250 nan 0.000 0.447 53 R N 0.663 121.184 120.500 0.036 0.000 2.152 53 R HA -0.077 4.203 4.340 -0.099 0.000 0.232 53 R C 1.981 178.314 176.300 0.055 0.000 1.117 53 R CA 1.028 57.151 56.100 0.039 0.000 0.981 53 R CB -0.114 30.209 30.300 0.038 0.000 0.870 53 R HN 0.265 nan 8.270 nan 0.000 0.451 54 L N -0.159 121.114 121.223 0.083 0.000 2.376 54 L HA 0.061 4.341 4.340 -0.099 0.000 0.219 54 L C 1.503 178.398 176.870 0.042 0.000 1.133 54 L CA 0.638 55.526 54.840 0.079 0.000 0.816 54 L CB -0.685 41.438 42.059 0.106 0.000 0.933 54 L HN 0.563 nan 8.230 nan 0.000 0.449 55 G N 0.681 109.494 108.800 0.021 0.000 2.509 55 G HA2 -0.344 3.557 3.960 -0.099 0.000 0.259 55 G HA3 -0.344 3.557 3.960 -0.099 0.000 0.259 55 G C -0.118 174.771 174.900 -0.018 0.000 1.169 55 G CA 0.116 45.217 45.100 0.002 0.000 0.953 55 G HN 0.286 nan 8.290 nan 0.000 0.563 56 D N 1.770 122.163 120.400 -0.012 0.000 2.489 56 D HA 0.311 4.892 4.640 -0.099 0.000 0.237 56 D C 2.080 178.370 176.300 -0.016 0.000 1.212 56 D CA 0.625 54.612 54.000 -0.020 0.000 1.058 56 D CB 0.230 41.025 40.800 -0.009 0.000 1.098 56 D HN 1.100 nan 8.370 nan 0.000 0.509 57 V N 1.167 121.052 119.914 -0.049 0.000 3.026 57 V HA -0.153 3.908 4.120 -0.099 0.000 0.265 57 V C 1.825 177.935 176.094 0.026 0.000 1.121 57 V CA 1.194 63.482 62.300 -0.021 0.000 1.142 57 V CB -0.588 31.115 31.823 -0.200 0.000 0.730 57 V HN 0.265 nan 8.190 nan 0.000 0.503 58 S N 0.520 116.220 115.700 -0.001 0.000 2.423 58 S HA -0.167 4.244 4.470 -0.099 0.000 0.231 58 S C 1.885 176.499 174.600 0.022 0.000 1.014 58 S CA 1.634 59.842 58.200 0.014 0.000 0.965 58 S CB -0.341 62.858 63.200 -0.002 0.000 0.785 58 S HN 0.782 nan 8.310 nan 0.000 0.495 59 Q N 0.738 120.550 119.800 0.020 0.000 2.364 59 Q HA 0.150 4.430 4.340 -0.099 0.000 0.207 59 Q C 1.782 177.798 176.000 0.025 0.000 0.970 59 Q CA 0.436 56.251 55.803 0.019 0.000 0.888 59 Q CB -0.356 28.392 28.738 0.017 0.000 0.951 59 Q HN 0.570 nan 8.270 nan 0.000 0.469 60 G N 1.527 110.351 108.800 0.041 0.000 2.622 60 G HA2 -0.490 3.411 3.960 -0.099 0.000 0.307 60 G HA3 -0.490 3.411 3.960 -0.099 0.000 0.307 60 G C 0.704 175.622 174.900 0.030 0.000 1.226 60 G CA 0.648 45.772 45.100 0.041 0.000 0.997 60 G HN 0.357 nan 8.290 nan 0.000 0.551 61 M N 1.318 120.927 119.600 0.014 0.000 2.195 61 M HA 0.121 4.542 4.480 -0.099 0.000 0.260 61 M C 2.649 178.959 176.300 0.015 0.000 1.066 61 M CA 3.081 58.387 55.300 0.010 0.000 1.089 61 M CB -0.627 31.973 32.600 -0.001 0.000 1.377 61 M HN 1.334 nan 8.290 nan 0.000 0.411 62 A N -0.570 122.259 122.820 0.015 0.000 2.168 62 A HA -0.057 4.204 4.320 -0.099 0.000 0.215 62 A C 1.145 178.741 177.584 0.020 0.000 1.152 62 A CA 0.735 52.781 52.037 0.015 0.000 0.716 62 A CB -1.164 17.843 19.000 0.011 0.000 0.794 62 A HN 0.724 nan 8.150 nan 0.000 0.465 63 N N 0.407 119.124 118.700 0.027 0.000 2.402 63 N HA 0.090 4.770 4.740 -0.099 0.000 0.252 63 N C -0.085 175.450 175.510 0.041 0.000 1.118 63 N CA -0.347 52.723 53.050 0.033 0.000 0.945 63 N CB 0.462 38.973 38.487 0.040 0.000 1.147 63 N HN 0.105 nan 8.380 nan 0.000 0.495 64 D N 2.835 123.257 120.400 0.036 0.000 2.133 64 D HA -0.204 4.376 4.640 -0.099 0.000 0.195 64 D C 1.366 177.700 176.300 0.057 0.000 0.997 64 D CA 1.483 55.507 54.000 0.041 0.000 0.840 64 D CB 0.177 40.996 40.800 0.033 0.000 0.947 64 D HN 0.519 nan 8.370 nan 0.000 0.452 65 K N 0.149 120.586 120.400 0.062 0.000 2.026 65 K HA -0.095 4.165 4.320 -0.099 0.000 0.208 65 K C 1.959 178.629 176.600 0.117 0.000 1.048 65 K CA 0.390 56.727 56.287 0.083 0.000 0.929 65 K CB -0.518 32.026 32.500 0.073 0.000 0.713 65 K HN 0.030 nan 8.250 nan 0.000 0.439 66 L N 0.902 122.188 121.223 0.105 0.000 2.046 66 L HA -0.084 4.197 4.340 -0.099 0.000 0.208 66 L C 2.175 179.119 176.870 0.123 0.000 1.077 66 L CA 1.697 56.613 54.840 0.127 0.000 0.747 66 L CB -0.431 41.692 42.059 0.106 0.000 0.896 66 L HN 0.100 nan 8.230 nan 0.000 0.432 67 R N -0.790 119.759 120.500 0.082 0.000 2.081 67 R HA -0.118 4.162 4.340 -0.099 0.000 0.235 67 R C 2.184 178.528 176.300 0.072 0.000 1.131 67 R CA 1.363 57.498 56.100 0.059 0.000 0.960 67 R CB -0.751 29.574 30.300 0.041 0.000 0.856 67 R HN 0.551 nan 8.270 nan 0.000 0.436 68 G N -0.668 108.186 108.800 0.089 0.000 2.418 68 G HA2 -0.348 3.552 3.960 -0.099 0.000 0.217 68 G HA3 -0.348 3.552 3.960 -0.099 0.000 0.217 68 G C 1.245 176.215 174.900 0.117 0.000 1.158 68 G CA 1.336 46.491 45.100 0.092 0.000 0.771 68 G HN 0.510 nan 8.290 nan 0.000 0.545 69 H N 0.919 120.032 119.070 0.071 0.000 2.326 69 H HA 0.003 4.508 4.556 -0.086 0.000 0.301 69 H C 2.736 178.104 175.328 0.066 0.000 1.081 69 H CA 1.983 58.084 56.048 0.089 0.000 1.334 69 H CB -0.140 29.692 29.762 0.118 0.000 1.385 69 H HN 0.274 nan 8.280 nan 0.000 0.504 70 S N 0.063 115.745 115.700 -0.029 0.000 2.370 70 S HA -0.134 4.277 4.470 -0.099 0.000 0.226 70 S C 2.286 176.835 174.600 -0.084 0.000 1.033 70 S CA 1.479 59.616 58.200 -0.105 0.000 1.011 70 S CB -0.261 62.921 63.200 -0.030 0.000 0.852 70 S HN 0.418 nan 8.310 nan 0.000 0.457 71 I N 1.312 121.881 120.570 -0.002 0.000 2.252 71 I HA -0.165 3.946 4.170 -0.099 0.000 0.245 71 I C 2.454 178.671 176.117 0.166 0.000 1.102 71 I CA 1.135 62.483 61.300 0.081 0.000 1.385 71 I CB -0.794 37.279 38.000 0.122 0.000 1.064 71 I HN 0.260 nan 8.210 nan 0.000 0.414 72 T N 1.375 115.979 114.554 0.085 0.000 2.833 72 T HA -0.164 4.126 4.350 -0.099 0.000 0.269 72 T C 1.940 176.657 174.700 0.028 0.000 1.054 72 T CA 1.143 63.303 62.100 0.099 0.000 1.135 72 T CB -0.294 68.597 68.868 0.038 0.000 0.869 72 T HN 0.334 nan 8.240 nan 0.000 0.466 73 L N 0.384 121.524 121.223 -0.138 0.000 2.083 73 L HA -0.062 4.218 4.340 -0.099 0.000 0.209 73 L C 2.198 178.996 176.870 -0.120 0.000 1.083 73 L CA 1.289 56.019 54.840 -0.183 0.000 0.752 73 L CB -0.336 41.554 42.059 -0.282 0.000 0.899 73 L HN 0.163 nan 8.230 nan 0.000 0.433 74 M N -1.243 118.326 119.600 -0.052 0.000 2.296 74 M HA -0.187 4.233 4.480 -0.099 0.000 0.265 74 M C 2.045 178.296 176.300 -0.082 0.000 1.064 74 M CA 1.578 56.875 55.300 -0.004 0.000 1.109 74 M CB -1.126 31.453 32.600 -0.035 0.000 1.396 74 M HN 0.320 nan 8.290 nan 0.000 0.430 75 Y N 0.012 120.307 120.300 -0.008 0.000 2.516 75 Y HA 0.052 4.541 4.550 -0.101 0.000 0.291 75 Y C 2.453 178.249 175.900 -0.174 0.000 1.131 75 Y CA 0.913 59.003 58.100 -0.017 0.000 1.281 75 Y CB -0.521 37.945 38.460 0.009 0.000 1.013 75 Y HN 0.248 nan 8.280 nan 0.000 0.554 76 A N -0.081 122.587 122.820 -0.254 0.000 1.897 76 A HA -0.086 4.174 4.320 -0.099 0.000 0.215 76 A C 2.107 179.057 177.584 -1.057 0.000 1.181 76 A CA 1.136 52.692 52.037 -0.802 0.000 0.620 76 A CB -0.826 17.522 19.000 -1.086 0.000 0.821 76 A HN 0.435 nan 8.150 nan 0.000 0.443 77 L N -0.929 119.894 121.223 -0.666 0.000 2.093 77 L HA -0.206 4.074 4.340 -0.099 0.000 0.208 77 L C 2.833 179.252 176.870 -0.751 0.000 1.085 77 L CA 1.663 56.143 54.840 -0.601 0.000 0.755 77 L CB -0.505 41.300 42.059 -0.423 0.000 0.904 77 L HN 0.491 nan 8.230 nan 0.000 0.435 78 Q N 0.754 120.219 119.800 -0.558 0.000 2.096 78 Q HA -0.241 4.040 4.340 -0.099 0.000 0.204 78 Q C 1.989 177.861 176.000 -0.214 0.000 0.982 78 Q CA 1.861 57.475 55.803 -0.314 0.000 0.850 78 Q CB -0.263 28.514 28.738 0.065 0.000 0.901 78 Q HN 0.326 nan 8.270 nan 0.000 0.422 79 N N -0.639 117.942 118.700 -0.197 0.000 2.084 79 N HA -0.145 4.535 4.740 -0.099 0.000 0.190 79 N C 1.335 176.839 175.510 -0.008 0.000 1.030 79 N CA 1.464 54.469 53.050 -0.075 0.000 0.849 79 N CB -0.327 38.137 38.487 -0.039 0.000 1.012 79 N HN 0.249 nan 8.380 nan 0.000 0.423 80 F N 1.402 121.271 119.950 -0.135 0.000 2.095 80 F HA -0.090 4.377 4.527 -0.101 0.000 0.298 80 F C 2.365 178.024 175.800 -0.236 0.000 1.104 80 F CA 0.384 58.279 58.000 -0.173 0.000 1.232 80 F CB -0.941 37.925 39.000 -0.224 0.000 0.987 80 F HN 0.033 nan 8.300 nan 0.000 0.475 81 I N 0.234 120.705 120.570 -0.166 0.000 2.208 81 I HA -0.262 3.848 4.170 -0.099 0.000 0.245 81 I C 1.881 177.933 176.117 -0.109 0.000 1.097 81 I CA 1.510 62.659 61.300 -0.252 0.000 1.363 81 I CB -1.261 36.434 38.000 -0.508 0.000 1.051 81 I HN 0.105 nan 8.210 nan 0.000 0.413 82 D N 0.349 120.712 120.400 -0.062 0.000 2.264 82 D HA -0.124 4.457 4.640 -0.099 0.000 0.208 82 D C 1.960 178.264 176.300 0.008 0.000 0.966 82 D CA 0.754 54.753 54.000 -0.001 0.000 0.864 82 D CB -0.014 40.802 40.800 0.028 0.000 0.933 82 D HN 0.376 nan 8.370 nan 0.000 0.499 83 Q N -0.170 119.638 119.800 0.013 0.000 2.319 83 Q HA 0.172 4.453 4.340 -0.099 0.000 0.202 83 Q C 2.250 178.239 176.000 -0.019 0.000 0.896 83 Q CA -0.143 55.669 55.803 0.014 0.000 0.942 83 Q CB 0.307 29.074 28.738 0.047 0.000 1.083 83 Q HN 0.365 nan 8.270 nan 0.000 0.510 84 L N 0.806 122.003 121.223 -0.043 0.000 2.137 84 L HA -0.230 4.050 4.340 -0.099 0.000 0.213 84 L C 1.216 178.056 176.870 -0.050 0.000 1.085 84 L CA 1.282 56.080 54.840 -0.071 0.000 0.760 84 L CB -0.268 41.734 42.059 -0.095 0.000 0.893 84 L HN 0.120 nan 8.230 nan 0.000 0.434 85 D N -0.796 119.587 120.400 -0.028 0.000 2.355 85 D HA -0.040 4.541 4.640 -0.099 0.000 0.218 85 D C 0.637 176.932 176.300 -0.007 0.000 1.004 85 D CA 0.591 54.581 54.000 -0.016 0.000 0.880 85 D CB -0.060 40.736 40.800 -0.007 0.000 0.911 85 D HN 0.151 nan 8.370 nan 0.000 0.528 86 N N 0.358 119.054 118.700 -0.006 0.000 2.682 86 N HA 0.147 4.828 4.740 -0.099 0.000 0.252 86 N C -2.150 173.361 175.510 0.001 0.000 1.081 86 N CA -1.888 51.166 53.050 0.007 0.000 0.844 86 N CB 1.926 40.421 38.487 0.013 0.000 1.167 86 N HN -0.280 nan 8.380 nan 0.000 0.523 87 P HA -0.156 nan 4.420 nan 0.000 0.218 87 P C 0.636 177.924 177.300 -0.020 0.000 1.154 87 P CA 1.259 64.359 63.100 -0.001 0.000 0.872 87 P CB 0.456 32.212 31.700 0.094 0.000 0.790 88 D N -0.858 119.597 120.400 0.091 0.000 2.117 88 D HA -0.151 4.430 4.640 -0.099 0.000 0.197 88 D C 1.443 177.748 176.300 0.009 0.000 0.987 88 D CA 1.213 55.281 54.000 0.113 0.000 0.829 88 D CB -0.574 40.306 40.800 0.133 0.000 0.961 88 D HN 0.211 nan 8.370 nan 0.000 0.460 89 D N 0.280 120.682 120.400 0.004 0.000 2.137 89 D HA -0.076 4.505 4.640 -0.099 0.000 0.202 89 D C 2.188 178.478 176.300 -0.016 0.000 0.970 89 D CA 0.113 54.113 54.000 0.001 0.000 0.837 89 D CB -0.333 40.475 40.800 0.015 0.000 0.981 89 D HN 0.103 nan 8.370 nan 0.000 0.475 90 L N 0.743 121.940 121.223 -0.044 0.000 2.012 90 L HA -0.150 4.130 4.340 -0.099 0.000 0.210 90 L C 2.144 178.935 176.870 -0.132 0.000 1.073 90 L CA 1.399 56.200 54.840 -0.066 0.000 0.748 90 L CB -0.458 41.530 42.059 -0.118 0.000 0.891 90 L HN -0.127 nan 8.230 nan 0.000 0.431 91 V N -0.263 119.507 119.914 -0.240 0.000 2.343 91 V HA -0.340 3.720 4.120 -0.099 0.000 0.247 91 V C 2.858 178.841 176.094 -0.185 0.000 1.051 91 V CA 1.704 63.798 62.300 -0.343 0.000 1.036 91 V CB -1.029 30.337 31.823 -0.761 0.000 0.654 91 V HN 0.866 nan 8.190 nan 0.000 0.451 92 C N -1.478 117.758 119.300 -0.107 0.000 2.435 92 C HA -0.007 4.393 4.460 -0.099 0.000 0.279 92 C C 2.514 177.490 174.990 -0.023 0.000 1.321 92 C CA 0.356 59.345 59.018 -0.048 0.000 1.752 92 C CB -1.240 26.488 27.740 -0.019 0.000 1.959 92 C HN 0.307 nan 8.230 nan 0.000 0.500 93 V N 1.123 121.048 119.914 0.018 0.000 2.453 93 V HA -0.112 3.949 4.120 -0.099 0.000 0.247 93 V C 2.848 179.090 176.094 0.247 0.000 1.048 93 V CA 2.032 64.391 62.300 0.100 0.000 1.049 93 V CB -0.336 31.616 31.823 0.215 0.000 0.672 93 V HN 0.539 nan 8.190 nan 0.000 0.457 94 V N -0.085 119.929 119.914 0.166 0.000 2.343 94 V HA -0.241 3.820 4.120 -0.099 0.000 0.247 94 V C 2.348 178.491 176.094 0.081 0.000 1.051 94 V CA 2.007 64.373 62.300 0.110 0.000 1.036 94 V CB -0.563 31.134 31.823 -0.209 0.000 0.654 94 V HN 0.631 nan 8.190 nan 0.000 0.451 95 E N -0.051 120.149 120.200 0.000 0.000 2.208 95 E HA -0.243 4.048 4.350 -0.099 0.000 0.193 95 E C 2.149 178.757 176.600 0.013 0.000 0.988 95 E CA 1.048 57.441 56.400 -0.011 0.000 0.828 95 E CB -0.074 29.605 29.700 -0.036 0.000 0.763 95 E HN 0.453 nan 8.360 nan 0.000 0.478 96 K N 0.917 121.308 120.400 -0.014 0.000 2.002 96 K HA -0.174 4.086 4.320 -0.099 0.000 0.209 96 K C 1.614 178.188 176.600 -0.044 0.000 1.048 96 K CA 1.510 57.743 56.287 -0.091 0.000 0.930 96 K CB -0.515 31.842 32.500 -0.239 0.000 0.714 96 K HN 0.172 nan 8.250 nan 0.000 0.438 97 Y N 0.025 120.406 120.300 0.135 0.000 2.352 97 Y HA -0.049 4.442 4.550 -0.099 0.000 0.292 97 Y C 2.187 178.237 175.900 0.250 0.000 1.136 97 Y CA 0.697 58.921 58.100 0.206 0.000 1.227 97 Y CB -0.162 38.463 38.460 0.274 0.000 0.991 97 Y HN 0.229 nan 8.280 nan 0.000 0.545 98 A N -0.405 122.570 122.820 0.258 0.000 1.969 98 A HA -0.114 4.147 4.320 -0.099 0.000 0.218 98 A C 2.297 179.976 177.584 0.159 0.000 1.169 98 A CA 1.414 53.538 52.037 0.144 0.000 0.635 98 A CB -1.041 17.958 19.000 -0.001 0.000 0.810 98 A HN 0.242 nan 8.150 nan 0.000 0.445 99 V N 1.149 121.134 119.914 0.118 0.000 2.252 99 V HA -0.324 3.736 4.120 -0.099 0.000 0.249 99 V C 2.297 178.441 176.094 0.083 0.000 1.056 99 V CA 2.346 64.691 62.300 0.076 0.000 1.022 99 V CB -0.944 30.905 31.823 0.042 0.000 0.641 99 V HN 0.565 nan 8.190 nan 0.000 0.445 100 N N -0.770 117.988 118.700 0.098 0.000 2.309 100 N HA -0.128 4.552 4.740 -0.099 0.000 0.182 100 N C 1.711 177.199 175.510 -0.036 0.000 1.018 100 N CA 1.279 54.340 53.050 0.018 0.000 0.876 100 N CB -0.380 38.098 38.487 -0.014 0.000 0.972 100 N HN 0.661 nan 8.380 nan 0.000 0.434 101 H N 0.020 119.143 119.070 0.088 0.000 2.428 101 H HA 0.182 4.677 4.556 -0.102 0.000 0.296 101 H C 1.988 177.337 175.328 0.034 0.000 1.062 101 H CA 0.696 56.790 56.048 0.077 0.000 1.350 101 H CB 0.071 29.912 29.762 0.131 0.000 1.403 101 H HN 0.156 nan 8.280 nan 0.000 0.533 102 I N -0.183 120.467 120.570 0.133 0.000 2.252 102 I HA -0.241 3.870 4.170 -0.099 0.000 0.245 102 I C 1.982 178.130 176.117 0.051 0.000 1.102 102 I CA 1.343 62.686 61.300 0.071 0.000 1.385 102 I CB -0.278 37.750 38.000 0.047 0.000 1.064 102 I HN 0.235 nan 8.210 nan 0.000 0.414 103 T N 0.496 115.074 114.554 0.040 0.000 2.849 103 T HA -0.162 4.129 4.350 -0.099 0.000 0.270 103 T C 1.763 176.477 174.700 0.023 0.000 1.066 103 T CA 1.244 63.359 62.100 0.025 0.000 1.130 103 T CB -0.251 68.625 68.868 0.013 0.000 0.864 103 T HN 0.316 nan 8.240 nan 0.000 0.481 104 R N 0.640 121.151 120.500 0.019 0.000 2.320 104 R HA 0.190 4.470 4.340 -0.099 0.000 0.211 104 R C 0.250 176.595 176.300 0.076 0.000 0.931 104 R CA 0.010 56.126 56.100 0.027 0.000 1.071 104 R CB 0.084 30.365 30.300 -0.031 0.000 1.025 104 R HN 0.307 nan 8.270 nan 0.000 0.495 105 K N 0.605 121.045 120.400 0.068 0.000 3.125 105 K HA -0.180 4.081 4.320 -0.099 0.000 0.268 105 K C -0.724 175.930 176.600 0.091 0.000 1.078 105 K CA 0.584 56.922 56.287 0.086 0.000 0.775 105 K CB -1.618 30.944 32.500 0.103 0.000 1.253 105 K HN 0.278 nan 8.250 nan 0.000 0.486 106 I N 2.039 122.634 120.570 0.043 0.000 2.297 106 I HA 0.021 4.131 4.170 -0.099 0.000 0.291 106 I C 1.116 177.269 176.117 0.060 0.000 1.033 106 I CA -0.330 60.962 61.300 -0.014 0.000 1.253 106 I CB 1.102 39.096 38.000 -0.010 0.000 1.396 106 I HN 0.242 nan 8.210 nan 0.000 0.476 107 S N 4.888 120.625 115.700 0.062 0.000 2.624 107 S HA 0.370 4.781 4.470 -0.099 0.000 0.263 107 S C 1.341 175.988 174.600 0.078 0.000 1.287 107 S CA -0.149 58.089 58.200 0.062 0.000 0.990 107 S CB 1.552 64.792 63.200 0.067 0.000 0.950 107 S HN 0.673 nan 8.310 nan 0.000 0.561 108 A N 1.213 124.059 122.820 0.043 0.000 1.933 108 A HA 0.158 4.418 4.320 -0.099 0.000 0.218 108 A C 2.376 180.021 177.584 0.103 0.000 1.175 108 A CA 1.745 53.806 52.037 0.041 0.000 0.628 108 A CB -1.673 17.324 19.000 -0.004 0.000 0.814 108 A HN 1.305 nan 8.150 nan 0.000 0.444 109 A N -0.447 122.423 122.820 0.083 0.000 1.898 109 A HA -0.113 4.148 4.320 -0.099 0.000 0.216 109 A C 1.972 179.619 177.584 0.105 0.000 1.181 109 A CA 2.031 54.119 52.037 0.086 0.000 0.620 109 A CB -0.453 18.588 19.000 0.069 0.000 0.819 109 A HN 0.513 nan 8.150 nan 0.000 0.442 110 E N -0.810 119.457 120.200 0.111 0.000 2.077 110 E HA -0.163 4.128 4.350 -0.099 0.000 0.193 110 E C 1.623 178.288 176.600 0.107 0.000 0.989 110 E CA 1.333 57.795 56.400 0.102 0.000 0.800 110 E CB -0.443 29.297 29.700 0.068 0.000 0.746 110 E HN 0.550 nan 8.360 nan 0.000 0.452 111 F N 0.084 120.026 119.950 -0.014 0.000 2.216 111 F HA 0.008 4.478 4.527 -0.095 0.000 0.300 111 F C 1.981 177.782 175.800 0.001 0.000 1.085 111 F CA 1.649 59.638 58.000 -0.019 0.000 1.326 111 F CB -0.396 38.573 39.000 -0.052 0.000 1.027 111 F HN 0.141 nan 8.300 nan 0.000 0.497 112 G N -0.208 108.722 108.800 0.217 0.000 2.535 112 G HA2 -0.231 3.670 3.960 -0.099 0.000 0.218 112 G HA3 -0.231 3.670 3.960 -0.099 0.000 0.218 112 G C 1.602 176.533 174.900 0.051 0.000 1.122 112 G CA 0.352 45.534 45.100 0.137 0.000 0.769 112 G HN 0.327 nan 8.290 nan 0.000 0.549 113 K N -0.508 119.906 120.400 0.023 0.000 2.442 113 K HA 0.065 4.325 4.320 -0.099 0.000 0.198 113 K C 1.907 178.487 176.600 -0.034 0.000 1.042 113 K CA 0.106 56.400 56.287 0.012 0.000 0.958 113 K CB -0.013 32.511 32.500 0.039 0.000 0.766 113 K HN 0.324 nan 8.250 nan 0.000 0.474 114 I N 1.595 122.107 120.570 -0.097 0.000 2.830 114 I HA -0.170 3.941 4.170 -0.099 0.000 0.263 114 I C 1.054 177.128 176.117 -0.071 0.000 1.230 114 I CA 1.111 62.330 61.300 -0.134 0.000 1.480 114 I CB -0.202 37.642 38.000 -0.261 0.000 1.095 114 I HN 0.141 nan 8.210 nan 0.000 0.455 115 N N -0.002 118.687 118.700 -0.018 0.000 2.120 115 N HA -0.137 4.544 4.740 -0.099 0.000 0.188 115 N C 1.950 177.460 175.510 0.000 0.000 1.024 115 N CA 1.145 54.205 53.050 0.017 0.000 0.852 115 N CB -0.401 38.115 38.487 0.049 0.000 1.003 115 N HN 0.489 nan 8.380 nan 0.000 0.424 116 G N 1.621 110.417 108.800 -0.006 0.000 2.480 116 G HA2 -0.164 3.736 3.960 -0.099 0.000 0.216 116 G HA3 -0.164 3.736 3.960 -0.099 0.000 0.216 116 G C -0.796 174.083 174.900 -0.034 0.000 1.200 116 G CA 0.650 45.745 45.100 -0.009 0.000 0.782 116 G HN 0.268 nan 8.290 nan 0.000 0.554 117 P HA -0.060 nan 4.420 nan 0.000 0.215 117 P C 1.940 179.172 177.300 -0.115 0.000 1.153 117 P CA 0.779 63.824 63.100 -0.093 0.000 0.853 117 P CB -0.060 31.565 31.700 -0.125 0.000 0.788 118 I N -0.485 120.011 120.570 -0.124 0.000 2.226 118 I HA -0.278 3.833 4.170 -0.099 0.000 0.245 118 I C 2.472 178.497 176.117 -0.152 0.000 1.100 118 I CA 1.538 62.725 61.300 -0.188 0.000 1.374 118 I CB -0.452 37.445 38.000 -0.172 0.000 1.057 118 I HN -0.038 nan 8.210 nan 0.000 0.413 119 K N 1.461 121.823 120.400 -0.064 0.000 2.057 119 K HA -0.209 4.051 4.320 -0.099 0.000 0.207 119 K C 2.094 178.682 176.600 -0.020 0.000 1.049 119 K CA 1.510 57.789 56.287 -0.014 0.000 0.931 119 K CB 0.051 32.563 32.500 0.020 0.000 0.714 119 K HN 0.226 nan 8.250 nan 0.000 0.440 120 K N 0.111 120.488 120.400 -0.038 0.000 2.097 120 K HA -0.068 4.192 4.320 -0.099 0.000 0.205 120 K C 2.025 178.595 176.600 -0.050 0.000 1.050 120 K CA 1.193 57.460 56.287 -0.034 0.000 0.938 120 K CB 0.037 32.514 32.500 -0.038 0.000 0.718 120 K HN -0.011 nan 8.250 nan 0.000 0.442 121 V N 2.013 121.873 119.914 -0.089 0.000 2.358 121 V HA -0.218 3.842 4.120 -0.099 0.000 0.246 121 V C 2.215 178.257 176.094 -0.088 0.000 1.047 121 V CA 1.497 63.731 62.300 -0.109 0.000 1.035 121 V CB -0.385 31.337 31.823 -0.169 0.000 0.658 121 V HN 0.272 nan 8.190 nan 0.000 0.452 122 L N 0.073 121.237 121.223 -0.098 0.000 2.046 122 L HA -0.155 4.125 4.340 -0.099 0.000 0.208 122 L C 2.724 179.665 176.870 0.117 0.000 1.077 122 L CA 1.608 56.437 54.840 -0.019 0.000 0.747 122 L CB -0.783 41.258 42.059 -0.031 0.000 0.896 122 L HN 0.368 nan 8.230 nan 0.000 0.432 123 A N -0.683 122.173 122.820 0.060 0.000 1.972 123 A HA -0.182 4.079 4.320 -0.099 0.000 0.219 123 A C 2.468 180.063 177.584 0.019 0.000 1.169 123 A CA 1.917 53.985 52.037 0.051 0.000 0.635 123 A CB -0.515 18.503 19.000 0.031 0.000 0.810 123 A HN 0.398 nan 8.150 nan 0.000 0.446 124 S N -0.096 115.607 115.700 0.005 0.000 2.400 124 S HA -0.083 4.327 4.470 -0.099 0.000 0.232 124 S C 1.436 176.030 174.600 -0.010 0.000 1.025 124 S CA 1.266 59.458 58.200 -0.014 0.000 0.993 124 S CB -0.067 63.115 63.200 -0.030 0.000 0.808 124 S HN 0.462 nan 8.310 nan 0.000 0.478 125 K N 1.451 121.873 120.400 0.037 0.000 2.446 125 K HA 0.252 4.512 4.320 -0.099 0.000 0.203 125 K C -0.109 176.416 176.600 -0.125 0.000 1.027 125 K CA -0.162 56.152 56.287 0.044 0.000 1.166 125 K CB -0.221 32.414 32.500 0.225 0.000 0.869 125 K HN 0.224 nan 8.250 nan 0.000 0.504 126 N N 0.625 119.257 118.700 -0.114 0.000 2.758 126 N HA -0.191 4.490 4.740 -0.099 0.000 0.248 126 N C -1.136 174.148 175.510 -0.377 0.000 1.076 126 N CA 0.709 53.630 53.050 -0.216 0.000 0.696 126 N CB -1.696 36.640 38.487 -0.251 0.000 0.979 126 N HN 0.140 nan 8.380 nan 0.000 0.550 127 F N 0.749 120.641 119.950 -0.096 0.000 2.361 127 F HA 0.502 4.969 4.527 -0.099 0.000 0.364 127 F C 1.649 177.517 175.800 0.113 0.000 1.117 127 F CA -0.351 57.573 58.000 -0.127 0.000 1.071 127 F CB 1.220 40.009 39.000 -0.352 0.000 1.188 127 F HN 0.007 nan 8.300 nan 0.000 0.464 128 G N 1.850 110.868 108.800 0.364 0.000 2.525 128 G HA2 -0.008 3.892 3.960 -0.099 0.000 0.276 128 G HA3 -0.008 3.892 3.960 -0.099 0.000 0.276 128 G C 0.648 175.721 174.900 0.288 0.000 1.388 128 G CA -0.377 44.883 45.100 0.268 0.000 1.050 128 G HN 0.555 nan 8.290 nan 0.000 0.520 129 D N -0.703 119.799 120.400 0.170 0.000 2.172 129 D HA -0.151 4.430 4.640 -0.099 0.000 0.196 129 D C 2.098 178.468 176.300 0.117 0.000 0.999 129 D CA 1.234 55.311 54.000 0.128 0.000 0.856 129 D CB -0.061 40.786 40.800 0.078 0.000 0.934 129 D HN 0.551 nan 8.370 nan 0.000 0.453 130 K N -0.230 120.216 120.400 0.077 0.000 2.044 130 K HA -0.215 4.045 4.320 -0.099 0.000 0.210 130 K C 2.024 178.571 176.600 -0.089 0.000 1.049 130 K CA 1.273 57.522 56.287 -0.063 0.000 0.927 130 K CB -0.200 32.183 32.500 -0.195 0.000 0.713 130 K HN 0.183 nan 8.250 nan 0.000 0.443 131 Y N 0.002 120.411 120.300 0.182 0.000 2.286 131 Y HA 0.004 4.494 4.550 -0.100 0.000 0.293 131 Y C 2.373 178.454 175.900 0.302 0.000 1.124 131 Y CA 0.914 59.164 58.100 0.250 0.000 1.178 131 Y CB -0.356 38.290 38.460 0.310 0.000 1.010 131 Y HN 0.190 nan 8.280 nan 0.000 0.536 132 A N 0.580 123.612 122.820 0.353 0.000 1.933 132 A HA -0.197 4.064 4.320 -0.099 0.000 0.218 132 A C 1.985 179.701 177.584 0.221 0.000 1.175 132 A CA 1.890 54.084 52.037 0.262 0.000 0.628 132 A CB -0.595 18.505 19.000 0.166 0.000 0.814 132 A HN 0.425 nan 8.150 nan 0.000 0.444 133 N N 0.493 119.282 118.700 0.148 0.000 2.244 133 N HA -0.062 4.618 4.740 -0.099 0.000 0.183 133 N C 1.867 177.420 175.510 0.071 0.000 1.016 133 N CA 1.394 54.497 53.050 0.088 0.000 0.866 133 N CB -0.549 37.963 38.487 0.042 0.000 0.980 133 N HN 0.475 nan 8.380 nan 0.000 0.430 134 A N 0.336 123.197 122.820 0.069 0.000 1.877 134 A HA -0.116 4.145 4.320 -0.099 0.000 0.216 134 A C 2.008 179.553 177.584 -0.065 0.000 1.186 134 A CA 1.032 53.050 52.037 -0.030 0.000 0.620 134 A CB -1.078 17.882 19.000 -0.067 0.000 0.822 134 A HN 0.355 nan 8.150 nan 0.000 0.443 135 W N -0.291 121.022 121.300 0.022 0.000 2.402 135 W HA 0.034 4.635 4.660 -0.098 0.000 0.286 135 W C 2.691 179.213 176.519 0.005 0.000 1.221 135 W CA 1.284 58.637 57.345 0.014 0.000 1.257 135 W CB -0.125 29.353 29.460 0.030 0.000 1.120 135 W HN 0.396 nan 8.180 nan 0.000 0.551 136 A N 0.289 123.233 122.820 0.206 0.000 1.972 136 A HA -0.203 4.058 4.320 -0.099 0.000 0.219 136 A C 1.880 179.498 177.584 0.057 0.000 1.169 136 A CA 1.680 53.792 52.037 0.125 0.000 0.635 136 A CB -0.530 18.527 19.000 0.094 0.000 0.810 136 A HN 0.302 nan 8.150 nan 0.000 0.446 137 K N -1.003 119.402 120.400 0.009 0.000 2.155 137 K HA -0.027 4.234 4.320 -0.099 0.000 0.203 137 K C 1.846 178.391 176.600 -0.092 0.000 1.052 137 K CA 1.074 57.333 56.287 -0.046 0.000 0.948 137 K CB -0.237 32.222 32.500 -0.068 0.000 0.728 137 K HN 0.399 nan 8.250 nan 0.000 0.448 138 L N 0.775 121.925 121.223 -0.122 0.000 2.056 138 L HA -0.110 4.171 4.340 -0.099 0.000 0.207 138 L C 1.913 178.707 176.870 -0.126 0.000 1.078 138 L CA 1.462 56.185 54.840 -0.195 0.000 0.749 138 L CB -0.314 41.568 42.059 -0.295 0.000 0.901 138 L HN -0.132 nan 8.230 nan 0.000 0.433 139 V N 0.315 120.241 119.914 0.020 0.000 2.490 139 V HA -0.277 3.783 4.120 -0.099 0.000 0.250 139 V C 2.793 178.902 176.094 0.025 0.000 1.061 139 V CA 1.508 63.875 62.300 0.112 0.000 1.064 139 V CB -1.306 30.639 31.823 0.204 0.000 0.670 139 V HN 0.610 nan 8.190 nan 0.000 0.461 140 A N -0.371 122.440 122.820 -0.015 0.000 2.019 140 A HA -0.124 4.136 4.320 -0.099 0.000 0.219 140 A C 2.341 179.858 177.584 -0.112 0.000 1.164 140 A CA 1.760 53.769 52.037 -0.045 0.000 0.644 140 A CB -0.473 18.506 19.000 -0.035 0.000 0.805 140 A HN 0.372 nan 8.150 nan 0.000 0.449 141 V N -0.470 119.347 119.914 -0.162 0.000 2.358 141 V HA -0.197 3.864 4.120 -0.099 0.000 0.246 141 V C 2.515 178.452 176.094 -0.262 0.000 1.047 141 V CA 1.925 64.095 62.300 -0.217 0.000 1.035 141 V CB -0.640 31.013 31.823 -0.283 0.000 0.658 141 V HN 0.386 nan 8.190 nan 0.000 0.452 142 V N -0.517 119.208 119.914 -0.315 0.000 2.453 142 V HA -0.260 3.800 4.120 -0.099 0.000 0.247 142 V C 2.403 178.234 176.094 -0.439 0.000 1.048 142 V CA 1.667 63.719 62.300 -0.414 0.000 1.049 142 V CB -0.756 30.747 31.823 -0.534 0.000 0.672 142 V HN 0.549 nan 8.190 nan 0.000 0.457 143 Q N 0.129 119.722 119.800 -0.345 0.000 2.181 143 Q HA -0.171 4.109 4.340 -0.099 0.000 0.205 143 Q C 2.343 178.241 176.000 -0.170 0.000 0.980 143 Q CA 1.687 57.343 55.803 -0.245 0.000 0.862 143 Q CB -0.380 28.303 28.738 -0.092 0.000 0.905 143 Q HN 0.683 nan 8.270 nan 0.000 0.429 144 A N 0.485 123.214 122.820 -0.152 0.000 2.067 144 A HA 0.036 4.297 4.320 -0.099 0.000 0.219 144 A C 2.000 179.519 177.584 -0.109 0.000 1.158 144 A CA 1.283 53.255 52.037 -0.108 0.000 0.661 144 A CB -0.223 18.718 19.000 -0.098 0.000 0.801 144 A HN 0.350 nan 8.150 nan 0.000 0.452 145 A N -1.552 121.177 122.820 -0.151 0.000 2.308 145 A HA 0.528 4.788 4.320 -0.099 0.000 0.217 145 A C 0.638 178.154 177.584 -0.114 0.000 1.216 145 A CA 0.029 51.992 52.037 -0.124 0.000 0.864 145 A CB -0.121 18.797 19.000 -0.138 0.000 0.902 145 A HN 0.335 nan 8.150 nan 0.000 0.499 146 L N 0.000 121.138 121.223 -0.141 0.000 2.949 146 L HA 0.000 4.281 4.340 -0.099 0.000 0.249 146 L CA 0.000 54.775 54.840 -0.109 0.000 0.813 146 L CB 0.000 41.960 42.059 -0.166 0.000 0.961 146 L HN 0.000 nan 8.230 nan 0.000 0.502