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_A 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 0.000 174.567 174.600 -0.055 0.000 1.055 2 S CA 0.000 58.219 58.200 0.031 0.000 1.107 2 S CB 0.000 63.304 63.200 0.173 0.000 0.593 3 V N 0.973 120.770 119.914 -0.194 0.000 2.759 3 V HA -0.034 4.085 4.120 -0.002 0.000 0.256 3 V C 1.567 177.417 176.094 -0.406 0.000 1.080 3 V CA 1.618 63.705 62.300 -0.355 0.000 1.101 3 V CB -1.159 30.366 31.823 -0.497 0.000 0.698 3 V HN 0.811 nan 8.190 nan 0.000 0.477 4 Y N 0.120 120.385 120.300 -0.058 0.000 2.263 4 Y HA -0.073 4.475 4.550 -0.004 0.000 0.292 4 Y C 2.492 178.361 175.900 -0.052 0.000 1.130 4 Y CA 1.485 59.553 58.100 -0.052 0.000 1.179 4 Y CB -0.470 37.965 38.460 -0.041 0.000 0.998 4 Y HN 0.305 nan 8.280 nan 0.000 0.532 5 D N -0.058 120.391 120.400 0.081 0.000 2.123 5 D HA -0.109 4.530 4.640 -0.002 0.000 0.200 5 D C 2.305 178.592 176.300 -0.023 0.000 0.976 5 D CA 1.351 55.368 54.000 0.029 0.000 0.831 5 D CB -0.453 40.361 40.800 0.023 0.000 0.974 5 D HN 0.316 nan 8.370 nan 0.000 0.469 6 A N 1.309 124.094 122.820 -0.058 0.000 1.902 6 A HA -0.083 4.236 4.320 -0.002 0.000 0.217 6 A C 2.320 179.841 177.584 -0.104 0.000 1.181 6 A CA 2.183 54.168 52.037 -0.086 0.000 0.623 6 A CB -0.660 18.270 19.000 -0.117 0.000 0.818 6 A HN 0.235 nan 8.150 nan 0.000 0.443 7 A N -0.294 122.455 122.820 -0.119 0.000 1.972 7 A HA 0.193 4.512 4.320 -0.002 0.000 0.219 7 A C 2.359 179.893 177.584 -0.083 0.000 1.169 7 A CA 1.807 53.770 52.037 -0.123 0.000 0.635 7 A CB -0.788 18.135 19.000 -0.128 0.000 0.810 7 A HN 1.078 nan 8.150 nan 0.000 0.446 8 A N -1.112 121.677 122.820 -0.052 0.000 2.119 8 A HA -0.064 4.255 4.320 -0.002 0.000 0.217 8 A C 1.842 179.398 177.584 -0.046 0.000 1.153 8 A CA 1.172 53.187 52.037 -0.037 0.000 0.692 8 A CB -0.251 18.740 19.000 -0.015 0.000 0.799 8 A HN 0.469 nan 8.150 nan 0.000 0.458 9 Q N -0.347 119.419 119.800 -0.057 0.000 2.472 9 Q HA 0.122 4.461 4.340 -0.002 0.000 0.208 9 Q C 0.159 176.116 176.000 -0.071 0.000 0.958 9 Q CA 0.388 56.157 55.803 -0.057 0.000 0.932 9 Q CB -0.320 28.384 28.738 -0.058 0.000 1.007 9 Q HN 0.622 nan 8.270 nan 0.000 0.508 10 L N 2.981 124.153 121.223 -0.085 0.000 2.395 10 L HA 0.098 4.437 4.340 -0.002 0.000 0.268 10 L C 0.692 177.514 176.870 -0.080 0.000 1.223 10 L CA -0.372 54.408 54.840 -0.101 0.000 1.093 10 L CB -0.284 41.698 42.059 -0.127 0.000 1.349 10 L HN 0.040 nan 8.230 nan 0.000 0.427 11 T N -1.680 112.832 114.554 -0.070 0.000 2.754 11 T HA 0.331 4.680 4.350 -0.002 0.000 0.286 11 T C 1.515 176.183 174.700 -0.055 0.000 0.997 11 T CA -0.085 61.982 62.100 -0.054 0.000 0.982 11 T CB 1.548 70.389 68.868 -0.046 0.000 1.027 11 T HN 0.421 nan 8.240 nan 0.000 0.529 12 A N 0.782 123.577 122.820 -0.041 0.000 1.903 12 A HA -0.180 4.139 4.320 -0.002 0.000 0.219 12 A C 2.074 179.636 177.584 -0.036 0.000 1.191 12 A CA 2.092 54.109 52.037 -0.034 0.000 0.638 12 A CB -1.133 17.854 19.000 -0.023 0.000 0.823 12 A HN 0.939 nan 8.150 nan 0.000 0.451 13 D N -0.700 119.677 120.400 -0.039 0.000 2.234 13 D HA -0.027 4.612 4.640 -0.002 0.000 0.205 13 D C 2.040 178.302 176.300 -0.064 0.000 0.962 13 D CA 1.140 55.114 54.000 -0.043 0.000 0.855 13 D CB -0.139 40.636 40.800 -0.042 0.000 0.951 13 D HN 0.266 nan 8.370 nan 0.000 0.500 14 V N 1.538 121.405 119.914 -0.079 0.000 2.358 14 V HA -0.223 3.896 4.120 -0.002 0.000 0.246 14 V C 2.361 178.379 176.094 -0.127 0.000 1.047 14 V CA 1.486 63.720 62.300 -0.110 0.000 1.035 14 V CB -0.291 31.462 31.823 -0.116 0.000 0.658 14 V HN 0.128 nan 8.190 nan 0.000 0.452 15 K N 0.144 120.479 120.400 -0.108 0.000 2.026 15 K HA -0.246 4.073 4.320 -0.002 0.000 0.208 15 K C 2.256 178.817 176.600 -0.066 0.000 1.048 15 K CA 1.615 57.837 56.287 -0.109 0.000 0.929 15 K CB -0.248 32.204 32.500 -0.080 0.000 0.713 15 K HN 0.190 nan 8.250 nan 0.000 0.439 16 K N 1.733 122.116 120.400 -0.029 0.000 2.032 16 K HA -0.167 4.152 4.320 -0.002 0.000 0.209 16 K C 1.440 178.080 176.600 0.067 0.000 1.048 16 K CA 1.896 58.195 56.287 0.020 0.000 0.927 16 K CB -0.326 32.189 32.500 0.024 0.000 0.712 16 K HN 0.034 nan 8.250 nan 0.000 0.441 17 D N 0.119 120.543 120.400 0.039 0.000 2.178 17 D HA -0.120 4.519 4.640 -0.002 0.000 0.201 17 D C 1.903 178.320 176.300 0.195 0.000 0.980 17 D CA 0.946 55.024 54.000 0.129 0.000 0.842 17 D CB -0.066 40.668 40.800 -0.110 0.000 0.948 17 D HN 0.210 nan 8.370 nan 0.000 0.472 18 L N 0.234 121.441 121.223 -0.027 0.000 2.027 18 L HA -0.112 4.227 4.340 -0.002 0.000 0.206 18 L C 2.598 179.510 176.870 0.069 0.000 1.074 18 L CA 1.095 55.825 54.840 -0.184 0.000 0.745 18 L CB -0.192 41.576 42.059 -0.485 0.000 0.898 18 L HN -0.053 nan 8.230 nan 0.000 0.433 19 R N -0.161 120.382 120.500 0.073 0.000 2.066 19 R HA -0.145 4.194 4.340 -0.002 0.000 0.232 19 R C 1.956 178.379 176.300 0.205 0.000 1.131 19 R CA 1.501 57.696 56.100 0.158 0.000 0.955 19 R CB -0.378 29.982 30.300 0.100 0.000 0.851 19 R HN 0.339 nan 8.270 nan 0.000 0.432 20 D N 0.245 120.758 120.400 0.188 0.000 2.123 20 D HA -0.142 4.497 4.640 -0.002 0.000 0.196 20 D C 2.067 178.416 176.300 0.081 0.000 0.992 20 D CA 1.988 56.103 54.000 0.192 0.000 0.833 20 D CB -0.252 40.725 40.800 0.295 0.000 0.954 20 D HN 0.231 nan 8.370 nan 0.000 0.455 21 S N -0.492 115.174 115.700 -0.058 0.000 2.387 21 S HA -0.130 4.339 4.470 -0.002 0.000 0.226 21 S C 2.050 176.534 174.600 -0.195 0.000 1.026 21 S CA 0.284 58.080 58.200 -0.673 0.000 0.972 21 S CB -0.940 61.889 63.200 -0.618 0.000 0.814 21 S HN 0.514 nan 8.310 nan 0.000 0.477 22 W N 2.862 124.181 121.300 0.032 0.000 2.374 22 W HA -0.072 4.587 4.660 -0.001 0.000 0.288 22 W C 2.075 178.597 176.519 0.005 0.000 1.218 22 W CA 1.514 58.920 57.345 0.101 0.000 1.245 22 W CB -0.205 29.386 29.460 0.218 0.000 1.126 22 W HN 0.381 nan 8.180 nan 0.000 0.545 23 K N 0.307 120.702 120.400 -0.008 0.000 2.113 23 K HA -0.222 4.097 4.320 -0.002 0.000 0.208 23 K C 1.692 178.182 176.600 -0.184 0.000 1.047 23 K CA 2.005 58.239 56.287 -0.087 0.000 0.928 23 K CB -0.225 32.296 32.500 0.035 0.000 0.716 23 K HN 0.071 nan 8.250 nan 0.000 0.446 24 V N 0.944 120.769 119.914 -0.150 0.000 2.374 24 V HA -0.170 3.949 4.120 -0.002 0.000 0.241 24 V C 2.263 178.201 176.094 -0.260 0.000 1.034 24 V CA 0.912 63.144 62.300 -0.113 0.000 1.037 24 V CB -0.237 31.659 31.823 0.121 0.000 0.682 24 V HN 0.258 nan 8.190 nan 0.000 0.463 25 I N 1.595 121.953 120.570 -0.354 0.000 2.208 25 I HA -0.164 4.005 4.170 -0.002 0.000 0.245 25 I C 2.540 178.216 176.117 -0.735 0.000 1.097 25 I CA 2.161 63.193 61.300 -0.446 0.000 1.363 25 I CB -1.824 35.932 38.000 -0.407 0.000 1.051 25 I HN 0.425 nan 8.210 nan 0.000 0.413 26 G N -0.410 107.599 108.800 -1.318 0.000 2.625 26 G HA2 -0.132 3.827 3.960 -0.002 0.000 0.214 26 G HA3 -0.132 3.827 3.960 -0.002 0.000 0.214 26 G C 1.734 176.182 174.900 -0.754 0.000 1.132 26 G CA 0.610 44.716 45.100 -1.657 0.000 0.782 26 G HN 0.363 nan 8.290 nan 0.000 0.538 27 S N -0.155 115.239 115.700 -0.510 0.000 2.402 27 S HA -0.046 4.423 4.470 -0.002 0.000 0.229 27 S C 0.862 175.328 174.600 -0.223 0.000 1.021 27 S CA 0.850 58.877 58.200 -0.288 0.000 0.974 27 S CB 0.056 63.134 63.200 -0.203 0.000 0.800 27 S HN 0.421 nan 8.310 nan 0.000 0.484 28 D N 0.533 120.787 120.400 -0.243 0.000 2.456 28 D HA 0.280 4.919 4.640 -0.002 0.000 0.287 28 D C 0.565 176.751 176.300 -0.190 0.000 1.186 28 D CA -0.212 53.685 54.000 -0.172 0.000 0.916 28 D CB 0.277 40.997 40.800 -0.134 0.000 1.029 28 D HN 0.007 nan 8.370 nan 0.000 0.498 29 K N 1.176 121.461 120.400 -0.191 0.000 2.057 29 K HA -0.144 4.175 4.320 -0.002 0.000 0.207 29 K C 1.753 178.298 176.600 -0.092 0.000 1.049 29 K CA 0.835 57.017 56.287 -0.175 0.000 0.931 29 K CB 0.370 32.741 32.500 -0.214 0.000 0.714 29 K HN 0.184 nan 8.250 nan 0.000 0.440 30 K N 0.686 121.055 120.400 -0.051 0.000 2.025 30 K HA -0.120 4.199 4.320 -0.002 0.000 0.207 30 K C 2.227 178.803 176.600 -0.041 0.000 1.049 30 K CA 1.581 57.855 56.287 -0.022 0.000 0.933 30 K CB -0.295 32.204 32.500 -0.001 0.000 0.714 30 K HN 0.201 nan 8.250 nan 0.000 0.438 31 G N 0.643 109.409 108.800 -0.057 0.000 2.433 31 G HA2 -0.274 3.685 3.960 -0.002 0.000 0.216 31 G HA3 -0.274 3.685 3.960 -0.002 0.000 0.216 31 G C 1.092 175.946 174.900 -0.077 0.000 1.186 31 G CA 1.211 46.275 45.100 -0.061 0.000 0.779 31 G HN 0.447 nan 8.290 nan 0.000 0.543 32 N N 0.433 119.069 118.700 -0.107 0.000 2.396 32 N HA 0.018 4.757 4.740 -0.002 0.000 0.180 32 N C 2.289 177.729 175.510 -0.117 0.000 1.028 32 N CA 0.454 53.429 53.050 -0.125 0.000 0.893 32 N CB -0.052 38.331 38.487 -0.174 0.000 0.967 32 N HN 0.346 nan 8.380 nan 0.000 0.440 33 G N 0.725 109.466 108.800 -0.098 0.000 2.404 33 G HA2 -0.163 3.796 3.960 -0.002 0.000 0.215 33 G HA3 -0.163 3.796 3.960 -0.002 0.000 0.215 33 G C 1.541 176.395 174.900 -0.078 0.000 1.174 33 G CA 0.398 45.446 45.100 -0.086 0.000 0.780 33 G HN 0.098 nan 8.290 nan 0.000 0.537 34 V N 1.539 121.421 119.914 -0.053 0.000 2.427 34 V HA -0.072 4.047 4.120 -0.002 0.000 0.248 34 V C 3.287 179.345 176.094 -0.061 0.000 1.051 34 V CA 1.824 64.102 62.300 -0.035 0.000 1.048 34 V CB -0.596 31.220 31.823 -0.011 0.000 0.666 34 V HN 0.466 nan 8.190 nan 0.000 0.456 35 A N -0.292 122.484 122.820 -0.073 0.000 1.902 35 A HA -0.186 4.133 4.320 -0.002 0.000 0.217 35 A C 2.147 179.662 177.584 -0.114 0.000 1.181 35 A CA 1.859 53.848 52.037 -0.081 0.000 0.623 35 A CB -0.538 18.413 19.000 -0.082 0.000 0.818 35 A HN 0.415 nan 8.150 nan 0.000 0.443 36 L N -0.826 120.316 121.223 -0.136 0.000 1.994 36 L HA -0.164 4.175 4.340 -0.002 0.000 0.208 36 L C 2.518 179.242 176.870 -0.243 0.000 1.071 36 L CA 1.983 56.719 54.840 -0.173 0.000 0.745 36 L CB -0.549 41.409 42.059 -0.167 0.000 0.892 36 L HN 0.303 nan 8.230 nan 0.000 0.431 37 M N -1.029 118.411 119.600 -0.267 0.000 2.132 37 M HA -0.127 4.352 4.480 -0.002 0.000 0.263 37 M C 2.302 178.245 176.300 -0.595 0.000 1.065 37 M CA 2.064 57.062 55.300 -0.504 0.000 1.122 37 M CB -1.895 30.506 32.600 -0.332 0.000 1.365 37 M HN 0.520 nan 8.290 nan 0.000 0.411 38 T N -2.617 111.806 114.554 -0.218 0.000 2.788 38 T HA -0.095 4.254 4.350 -0.002 0.000 0.268 38 T C 1.785 176.435 174.700 -0.083 0.000 1.044 38 T CA 1.916 63.988 62.100 -0.047 0.000 1.139 38 T CB -0.916 67.956 68.868 0.007 0.000 0.867 38 T HN 0.282 nan 8.240 nan 0.000 0.454 39 T N 2.128 116.600 114.554 -0.137 0.000 2.821 39 T HA 0.077 4.426 4.350 -0.002 0.000 0.267 39 T C 1.771 176.392 174.700 -0.132 0.000 1.046 39 T CA 1.044 63.081 62.100 -0.105 0.000 1.139 39 T CB -0.476 68.329 68.868 -0.105 0.000 0.871 39 T HN 0.236 nan 8.240 nan 0.000 0.454 40 L N 0.715 121.778 121.223 -0.267 0.000 2.017 40 L HA 0.010 4.349 4.340 -0.002 0.000 0.208 40 L C 1.811 178.586 176.870 -0.159 0.000 1.073 40 L CA 1.838 56.505 54.840 -0.288 0.000 0.745 40 L CB -0.841 40.908 42.059 -0.516 0.000 0.894 40 L HN 0.140 nan 8.230 nan 0.000 0.432 41 F N -0.123 119.786 119.950 -0.069 0.000 2.293 41 F HA -0.005 4.520 4.527 -0.002 0.000 0.300 41 F C 2.441 178.226 175.800 -0.025 0.000 1.086 41 F CA 0.690 58.660 58.000 -0.050 0.000 1.375 41 F CB -1.567 37.383 39.000 -0.083 0.000 1.045 41 F HN 0.218 nan 8.300 nan 0.000 0.516 42 A N -0.150 122.744 122.820 0.123 0.000 1.903 42 A HA -0.069 4.250 4.320 -0.002 0.000 0.213 42 A C 1.922 179.535 177.584 0.048 0.000 1.185 42 A CA 1.499 53.578 52.037 0.071 0.000 0.628 42 A CB -0.571 18.451 19.000 0.036 0.000 0.830 42 A HN 0.190 nan 8.150 nan 0.000 0.446 43 D N 0.067 120.484 120.400 0.027 0.000 2.162 43 D HA -0.012 4.627 4.640 -0.002 0.000 0.203 43 D C -0.172 176.152 176.300 0.040 0.000 0.967 43 D CA 0.940 54.953 54.000 0.021 0.000 0.840 43 D CB -0.260 40.540 40.800 -0.000 0.000 0.972 43 D HN 0.465 nan 8.370 nan 0.000 0.482 44 N N 0.463 119.199 118.700 0.061 0.000 2.844 44 N HA 0.092 4.831 4.740 -0.002 0.000 0.268 44 N C 0.477 176.070 175.510 0.139 0.000 1.574 44 N CA -0.134 52.969 53.050 0.089 0.000 0.838 44 N CB 1.472 40.012 38.487 0.088 0.000 1.177 44 N HN -0.202 nan 8.380 nan 0.000 0.495 45 Q N 1.475 121.342 119.800 0.112 0.000 2.248 45 Q HA -0.240 4.099 4.340 -0.002 0.000 0.208 45 Q C 1.807 177.870 176.000 0.106 0.000 0.984 45 Q CA 1.591 57.459 55.803 0.108 0.000 0.875 45 Q CB 0.131 28.906 28.738 0.060 0.000 0.910 45 Q HN 0.593 nan 8.270 nan 0.000 0.433 46 E N -0.813 119.448 120.200 0.101 0.000 2.338 46 E HA -0.150 4.199 4.350 -0.002 0.000 0.197 46 E C 1.402 178.074 176.600 0.120 0.000 1.007 46 E CA 1.593 58.042 56.400 0.081 0.000 0.849 46 E CB -0.516 29.227 29.700 0.072 0.000 0.774 46 E HN 0.520 nan 8.360 nan 0.000 0.506 47 T N -0.963 113.739 114.554 0.247 0.000 3.067 47 T HA 0.111 4.460 4.350 -0.002 0.000 0.261 47 T C 2.127 177.139 174.700 0.521 0.000 1.110 47 T CA 0.307 62.673 62.100 0.443 0.000 1.113 47 T CB -0.488 68.695 68.868 0.524 0.000 0.917 47 T HN 0.130 nan 8.240 nan 0.000 0.499 48 I N 1.949 122.704 120.570 0.310 0.000 2.315 48 I HA -0.100 4.069 4.170 -0.002 0.000 0.251 48 I C 2.949 179.131 176.117 0.108 0.000 1.125 48 I CA 1.324 62.688 61.300 0.106 0.000 1.392 48 I CB -0.909 37.012 38.000 -0.131 0.000 1.065 48 I HN 0.437 nan 8.210 nan 0.000 0.424 49 G N 0.307 109.106 108.800 -0.001 0.000 2.469 49 G HA2 -0.277 3.682 3.960 -0.002 0.000 0.220 49 G HA3 -0.277 3.682 3.960 -0.002 0.000 0.220 49 G C 1.365 176.195 174.900 -0.116 0.000 1.136 49 G CA 0.689 45.719 45.100 -0.118 0.000 0.759 49 G HN 0.338 nan 8.290 nan 0.000 0.562 50 Y N -0.623 119.676 120.300 -0.001 0.000 2.509 50 Y HA 0.174 4.723 4.550 -0.001 0.000 0.293 50 Y C 1.318 176.976 175.900 -0.403 0.000 1.133 50 Y CA 0.095 58.067 58.100 -0.213 0.000 1.283 50 Y CB -0.154 38.108 38.460 -0.330 0.000 1.001 50 Y HN 0.196 nan 8.280 nan 0.000 0.555 51 F N -0.603 119.412 119.950 0.109 0.000 2.730 51 F HA 0.220 4.746 4.527 -0.001 0.000 0.295 51 F C 1.438 177.202 175.800 -0.061 0.000 1.143 51 F CA -0.555 57.450 58.000 0.007 0.000 1.367 51 F CB -0.179 38.815 39.000 -0.010 0.000 0.970 51 F HN -0.167 nan 8.300 nan 0.000 0.514 52 K N 0.446 120.874 120.400 0.047 0.000 2.127 52 K HA -0.246 4.074 4.320 -0.002 0.000 0.208 52 K C 2.261 178.868 176.600 0.013 0.000 1.047 52 K CA 1.360 57.651 56.287 0.008 0.000 0.927 52 K CB -0.107 32.385 32.500 -0.014 0.000 0.716 52 K HN 0.242 nan 8.250 nan 0.000 0.450 53 R N 0.605 121.118 120.500 0.022 0.000 2.120 53 R HA -0.121 4.218 4.340 -0.002 0.000 0.234 53 R C 1.678 177.999 176.300 0.036 0.000 1.123 53 R CA 0.978 57.093 56.100 0.024 0.000 0.975 53 R CB -0.036 30.278 30.300 0.023 0.000 0.866 53 R HN 0.052 nan 8.270 nan 0.000 0.446 54 L N -0.168 121.089 121.223 0.057 0.000 2.291 54 L HA 0.097 4.436 4.340 -0.002 0.000 0.214 54 L C 1.501 178.378 176.870 0.011 0.000 1.120 54 L CA 1.664 56.534 54.840 0.050 0.000 0.799 54 L CB -0.664 41.439 42.059 0.073 0.000 0.925 54 L HN 0.527 nan 8.230 nan 0.000 0.446 55 G N -0.916 107.879 108.800 -0.009 0.000 2.498 55 G HA2 -0.305 3.654 3.960 -0.002 0.000 0.245 55 G HA3 -0.305 3.654 3.960 -0.002 0.000 0.245 55 G C -0.177 174.689 174.900 -0.056 0.000 1.204 55 G CA -0.044 45.041 45.100 -0.026 0.000 0.933 55 G HN 0.171 nan 8.290 nan 0.000 0.574 56 D N 0.942 121.315 120.400 -0.045 0.000 2.385 56 D HA 0.289 4.928 4.640 -0.002 0.000 0.260 56 D C 1.637 177.896 176.300 -0.068 0.000 1.326 56 D CA 0.542 54.508 54.000 -0.058 0.000 1.023 56 D CB 0.808 41.587 40.800 -0.035 0.000 1.083 56 D HN 0.342 nan 8.370 nan 0.000 0.517 57 V N 3.356 123.191 119.914 -0.133 0.000 2.913 57 V HA -0.188 3.931 4.120 -0.002 0.000 0.260 57 V C 2.212 178.270 176.094 -0.059 0.000 1.098 57 V CA 1.949 64.156 62.300 -0.155 0.000 1.121 57 V CB -0.239 31.290 31.823 -0.491 0.000 0.714 57 V HN 0.626 nan 8.190 nan 0.000 0.487 58 S N -1.400 114.268 115.700 -0.052 0.000 2.561 58 S HA -0.093 4.376 4.470 -0.002 0.000 0.225 58 S C 1.640 176.241 174.600 0.002 0.000 0.977 58 S CA 0.261 58.455 58.200 -0.010 0.000 0.926 58 S CB -0.135 63.054 63.200 -0.018 0.000 0.769 58 S HN 0.556 nan 8.310 nan 0.000 0.533 59 Q N 1.282 121.081 119.800 -0.002 0.000 2.369 59 Q HA 0.173 4.512 4.340 -0.002 0.000 0.206 59 Q C 1.768 177.777 176.000 0.015 0.000 0.963 59 Q CA 0.796 56.602 55.803 0.004 0.000 0.894 59 Q CB -1.049 27.690 28.738 0.002 0.000 0.965 59 Q HN 0.713 nan 8.270 nan 0.000 0.475 60 G N 1.314 110.130 108.800 0.027 0.000 2.611 60 G HA2 -0.457 3.502 3.960 -0.002 0.000 0.301 60 G HA3 -0.457 3.502 3.960 -0.002 0.000 0.301 60 G C 0.847 175.766 174.900 0.031 0.000 1.233 60 G CA 0.708 45.829 45.100 0.035 0.000 0.993 60 G HN 0.363 nan 8.290 nan 0.000 0.553 61 M N 1.267 120.879 119.600 0.021 0.000 2.195 61 M HA 0.094 4.573 4.480 -0.002 0.000 0.260 61 M C 2.718 179.030 176.300 0.020 0.000 1.066 61 M CA 2.890 58.202 55.300 0.019 0.000 1.089 61 M CB -0.763 31.842 32.600 0.009 0.000 1.377 61 M HN 1.295 nan 8.290 nan 0.000 0.411 62 A N -0.477 122.353 122.820 0.016 0.000 2.119 62 A HA -0.049 4.270 4.320 -0.002 0.000 0.217 62 A C 1.205 178.800 177.584 0.018 0.000 1.153 62 A CA 0.707 52.753 52.037 0.014 0.000 0.692 62 A CB -0.851 18.155 19.000 0.009 0.000 0.799 62 A HN 0.571 nan 8.150 nan 0.000 0.458 63 N N 0.890 119.605 118.700 0.024 0.000 2.415 63 N HA 0.048 4.787 4.740 -0.002 0.000 0.246 63 N C -0.412 175.122 175.510 0.040 0.000 1.078 63 N CA -0.140 52.926 53.050 0.028 0.000 0.942 63 N CB 0.587 39.091 38.487 0.028 0.000 1.140 63 N HN 0.139 nan 8.380 nan 0.000 0.501 64 D N 3.413 123.834 120.400 0.036 0.000 2.133 64 D HA -0.178 4.461 4.640 -0.002 0.000 0.195 64 D C 1.274 177.610 176.300 0.060 0.000 0.997 64 D CA 1.514 55.539 54.000 0.042 0.000 0.840 64 D CB 0.383 41.203 40.800 0.034 0.000 0.947 64 D HN 0.610 nan 8.370 nan 0.000 0.452 65 K N -0.038 120.400 120.400 0.063 0.000 2.057 65 K HA -0.103 4.216 4.320 -0.002 0.000 0.206 65 K C 2.117 178.793 176.600 0.127 0.000 1.050 65 K CA 0.418 56.757 56.287 0.086 0.000 0.935 65 K CB -0.235 32.308 32.500 0.071 0.000 0.715 65 K HN 0.054 nan 8.250 nan 0.000 0.439 66 L N 1.612 122.902 121.223 0.111 0.000 2.046 66 L HA -0.132 4.207 4.340 -0.002 0.000 0.208 66 L C 2.382 179.346 176.870 0.157 0.000 1.077 66 L CA 1.579 56.508 54.840 0.148 0.000 0.747 66 L CB -0.350 41.775 42.059 0.111 0.000 0.896 66 L HN 0.023 nan 8.230 nan 0.000 0.432 67 R N -0.783 119.779 120.500 0.104 0.000 2.081 67 R HA -0.109 4.230 4.340 -0.002 0.000 0.235 67 R C 2.187 178.542 176.300 0.091 0.000 1.131 67 R CA 1.360 57.509 56.100 0.080 0.000 0.960 67 R CB -0.758 29.576 30.300 0.055 0.000 0.856 67 R HN 0.546 nan 8.270 nan 0.000 0.436 68 G N -0.700 108.162 108.800 0.103 0.000 2.418 68 G HA2 -0.342 3.617 3.960 -0.002 0.000 0.217 68 G HA3 -0.342 3.617 3.960 -0.002 0.000 0.217 68 G C 1.242 176.218 174.900 0.128 0.000 1.158 68 G CA 1.300 46.461 45.100 0.101 0.000 0.771 68 G HN 0.515 nan 8.290 nan 0.000 0.545 69 H N 0.912 120.035 119.070 0.089 0.000 2.326 69 H HA 0.008 4.562 4.556 -0.002 0.000 0.301 69 H C 2.731 178.115 175.328 0.093 0.000 1.081 69 H CA 1.983 58.098 56.048 0.111 0.000 1.334 69 H CB -0.143 29.710 29.762 0.152 0.000 1.385 69 H HN 0.265 nan 8.280 nan 0.000 0.504 70 S N 0.105 115.808 115.700 0.004 0.000 2.370 70 S HA -0.142 4.327 4.470 -0.002 0.000 0.226 70 S C 2.278 176.837 174.600 -0.068 0.000 1.033 70 S CA 1.493 59.650 58.200 -0.072 0.000 1.011 70 S CB -0.283 62.926 63.200 0.016 0.000 0.852 70 S HN 0.417 nan 8.310 nan 0.000 0.457 71 I N 1.301 121.878 120.570 0.012 0.000 2.179 71 I HA -0.180 3.989 4.170 -0.002 0.000 0.242 71 I C 2.494 178.709 176.117 0.163 0.000 1.088 71 I CA 1.182 62.536 61.300 0.090 0.000 1.357 71 I CB -0.850 37.230 38.000 0.135 0.000 1.051 71 I HN 0.261 nan 8.210 nan 0.000 0.409 72 T N 1.348 115.953 114.554 0.084 0.000 2.788 72 T HA -0.184 4.165 4.350 -0.002 0.000 0.268 72 T C 1.938 176.646 174.700 0.014 0.000 1.044 72 T CA 1.231 63.384 62.100 0.090 0.000 1.139 72 T CB -0.323 68.564 68.868 0.032 0.000 0.867 72 T HN 0.321 nan 8.240 nan 0.000 0.454 73 L N 0.348 121.484 121.223 -0.146 0.000 2.083 73 L HA -0.068 4.271 4.340 -0.002 0.000 0.209 73 L C 2.234 179.027 176.870 -0.127 0.000 1.083 73 L CA 1.276 56.003 54.840 -0.188 0.000 0.752 73 L CB -0.320 41.578 42.059 -0.270 0.000 0.899 73 L HN 0.168 nan 8.230 nan 0.000 0.433 74 M N -1.309 118.256 119.600 -0.058 0.000 2.229 74 M HA -0.196 4.283 4.480 -0.002 0.000 0.264 74 M C 2.091 178.345 176.300 -0.076 0.000 1.063 74 M CA 1.617 56.908 55.300 -0.015 0.000 1.114 74 M CB -1.159 31.412 32.600 -0.047 0.000 1.387 74 M HN 0.306 nan 8.290 nan 0.000 0.420 75 Y N 0.017 120.315 120.300 -0.004 0.000 2.516 75 Y HA 0.041 4.591 4.550 -0.001 0.000 0.291 75 Y C 2.445 178.260 175.900 -0.142 0.000 1.131 75 Y CA 0.933 59.030 58.100 -0.005 0.000 1.281 75 Y CB -0.521 37.950 38.460 0.018 0.000 1.013 75 Y HN 0.251 nan 8.280 nan 0.000 0.554 76 A N -0.536 122.162 122.820 -0.204 0.000 1.897 76 A HA -0.094 4.225 4.320 -0.002 0.000 0.215 76 A C 1.950 178.968 177.584 -0.943 0.000 1.181 76 A CA 1.165 52.792 52.037 -0.683 0.000 0.620 76 A CB -0.700 17.702 19.000 -0.997 0.000 0.821 76 A HN 0.317 nan 8.150 nan 0.000 0.443 77 L N -0.434 120.419 121.223 -0.616 0.000 2.093 77 L HA -0.143 4.196 4.340 -0.002 0.000 0.208 77 L C 2.587 179.027 176.870 -0.716 0.000 1.085 77 L CA 2.176 56.674 54.840 -0.571 0.000 0.755 77 L CB -0.968 40.858 42.059 -0.389 0.000 0.904 77 L HN 0.555 nan 8.230 nan 0.000 0.435 78 Q N -0.219 119.258 119.800 -0.538 0.000 2.096 78 Q HA -0.236 4.103 4.340 -0.002 0.000 0.204 78 Q C 2.134 178.012 176.000 -0.203 0.000 0.982 78 Q CA 1.859 57.473 55.803 -0.316 0.000 0.850 78 Q CB -0.396 28.378 28.738 0.060 0.000 0.901 78 Q HN 0.426 nan 8.270 nan 0.000 0.422 79 N N -0.586 118.017 118.700 -0.161 0.000 2.043 79 N HA -0.161 4.578 4.740 -0.002 0.000 0.193 79 N C 1.399 176.930 175.510 0.036 0.000 1.037 79 N CA 1.596 54.625 53.050 -0.034 0.000 0.851 79 N CB -0.389 38.107 38.487 0.015 0.000 1.027 79 N HN 0.252 nan 8.380 nan 0.000 0.422 80 F N 1.433 121.316 119.950 -0.111 0.000 2.069 80 F HA -0.125 4.400 4.527 -0.003 0.000 0.298 80 F C 2.395 178.063 175.800 -0.220 0.000 1.113 80 F CA 0.423 58.332 58.000 -0.152 0.000 1.214 80 F CB -0.998 37.883 39.000 -0.197 0.000 0.978 80 F HN 0.047 nan 8.300 nan 0.000 0.474 81 I N 0.222 120.703 120.570 -0.148 0.000 2.208 81 I HA -0.266 3.903 4.170 -0.002 0.000 0.245 81 I C 1.891 177.949 176.117 -0.098 0.000 1.097 81 I CA 1.533 62.690 61.300 -0.239 0.000 1.363 81 I CB -1.266 36.437 38.000 -0.495 0.000 1.051 81 I HN 0.109 nan 8.210 nan 0.000 0.413 82 D N 0.324 120.694 120.400 -0.049 0.000 2.269 82 D HA -0.121 4.518 4.640 -0.002 0.000 0.208 82 D C 1.917 178.227 176.300 0.016 0.000 0.963 82 D CA 0.715 54.719 54.000 0.008 0.000 0.864 82 D CB -0.017 40.806 40.800 0.037 0.000 0.936 82 D HN 0.364 nan 8.370 nan 0.000 0.505 83 Q N -0.138 119.676 119.800 0.023 0.000 2.319 83 Q HA 0.171 4.510 4.340 -0.002 0.000 0.202 83 Q C 2.190 178.183 176.000 -0.012 0.000 0.896 83 Q CA -0.130 55.687 55.803 0.023 0.000 0.942 83 Q CB 0.294 29.067 28.738 0.059 0.000 1.083 83 Q HN 0.373 nan 8.270 nan 0.000 0.510 84 L N 0.621 121.823 121.223 -0.036 0.000 2.127 84 L HA -0.218 4.121 4.340 -0.002 0.000 0.211 84 L C 1.489 178.333 176.870 -0.043 0.000 1.089 84 L CA 1.115 55.917 54.840 -0.062 0.000 0.757 84 L CB -0.285 41.722 42.059 -0.085 0.000 0.899 84 L HN 0.133 nan 8.230 nan 0.000 0.434 85 D N -0.299 120.087 120.400 -0.023 0.000 2.144 85 D HA -0.117 4.522 4.640 -0.002 0.000 0.199 85 D C 0.987 177.279 176.300 -0.013 0.000 0.984 85 D CA 1.061 55.053 54.000 -0.014 0.000 0.834 85 D CB -0.115 40.684 40.800 -0.003 0.000 0.955 85 D HN 0.160 nan 8.370 nan 0.000 0.465 86 N N 0.244 118.938 118.700 -0.010 0.000 2.564 86 N HA 0.099 4.838 4.740 -0.002 0.000 0.248 86 N C -2.024 173.479 175.510 -0.011 0.000 0.986 86 N CA -1.803 51.243 53.050 -0.006 0.000 0.921 86 N CB 2.153 40.642 38.487 0.003 0.000 1.136 86 N HN -0.180 nan 8.380 nan 0.000 0.509 87 P HA -0.097 nan 4.420 nan 0.000 0.219 87 P C 0.397 177.694 177.300 -0.006 0.000 1.146 87 P CA 0.970 64.057 63.100 -0.023 0.000 0.808 87 P CB 0.704 32.394 31.700 -0.017 0.000 0.779 88 D N 0.037 120.445 120.400 0.013 0.000 2.117 88 D HA -0.129 4.510 4.640 -0.002 0.000 0.197 88 D C 1.643 177.955 176.300 0.019 0.000 0.987 88 D CA 1.117 55.135 54.000 0.031 0.000 0.829 88 D CB -0.558 40.259 40.800 0.029 0.000 0.961 88 D HN 0.117 nan 8.370 nan 0.000 0.460 89 D N -0.212 120.195 120.400 0.012 0.000 2.149 89 D HA -0.079 4.560 4.640 -0.002 0.000 0.201 89 D C 2.130 178.440 176.300 0.017 0.000 0.972 89 D CA 0.153 54.163 54.000 0.017 0.000 0.835 89 D CB -0.237 40.575 40.800 0.020 0.000 0.966 89 D HN 0.132 nan 8.370 nan 0.000 0.476 90 L N 0.700 121.921 121.223 -0.005 0.000 2.017 90 L HA -0.143 4.196 4.340 -0.002 0.000 0.208 90 L C 2.150 178.982 176.870 -0.063 0.000 1.073 90 L CA 1.371 56.194 54.840 -0.028 0.000 0.745 90 L CB -0.462 41.547 42.059 -0.083 0.000 0.894 90 L HN -0.143 nan 8.230 nan 0.000 0.432 91 V N -0.124 119.741 119.914 -0.082 0.000 2.295 91 V HA -0.352 3.767 4.120 -0.002 0.000 0.246 91 V C 2.882 178.926 176.094 -0.083 0.000 1.049 91 V CA 1.777 63.996 62.300 -0.135 0.000 1.024 91 V CB -1.027 30.701 31.823 -0.157 0.000 0.648 91 V HN 0.871 nan 8.190 nan 0.000 0.447 92 C N -1.272 118.013 119.300 -0.024 0.000 2.432 92 C HA -0.016 4.443 4.460 -0.002 0.000 0.280 92 C C 2.497 177.486 174.990 -0.002 0.000 1.353 92 C CA 0.384 59.397 59.018 -0.009 0.000 1.766 92 C CB -1.343 26.401 27.740 0.007 0.000 1.924 92 C HN 0.317 nan 8.230 nan 0.000 0.509 93 V N 0.989 120.926 119.914 0.039 0.000 2.407 93 V HA -0.108 4.011 4.120 -0.002 0.000 0.245 93 V C 2.865 179.100 176.094 0.234 0.000 1.041 93 V CA 1.963 64.329 62.300 0.109 0.000 1.040 93 V CB -0.456 31.507 31.823 0.234 0.000 0.671 93 V HN 0.512 nan 8.190 nan 0.000 0.455 94 V N 0.042 120.053 119.914 0.161 0.000 2.343 94 V HA -0.260 3.859 4.120 -0.002 0.000 0.247 94 V C 2.407 178.541 176.094 0.067 0.000 1.051 94 V CA 2.090 64.447 62.300 0.096 0.000 1.036 94 V CB -0.565 31.130 31.823 -0.213 0.000 0.654 94 V HN 0.627 nan 8.190 nan 0.000 0.451 95 E N -0.204 119.986 120.200 -0.016 0.000 2.204 95 E HA -0.251 4.098 4.350 -0.002 0.000 0.194 95 E C 2.150 178.752 176.600 0.003 0.000 0.989 95 E CA 1.063 57.445 56.400 -0.029 0.000 0.824 95 E CB -0.063 29.604 29.700 -0.055 0.000 0.756 95 E HN 0.452 nan 8.360 nan 0.000 0.477 96 K N 0.848 121.239 120.400 -0.016 0.000 2.025 96 K HA -0.158 4.161 4.320 -0.002 0.000 0.207 96 K C 1.589 178.163 176.600 -0.043 0.000 1.049 96 K CA 1.443 57.677 56.287 -0.088 0.000 0.933 96 K CB -0.474 31.891 32.500 -0.225 0.000 0.714 96 K HN 0.158 nan 8.250 nan 0.000 0.438 97 Y N 0.086 120.465 120.300 0.131 0.000 2.352 97 Y HA -0.022 4.530 4.550 0.003 0.000 0.292 97 Y C 2.177 178.225 175.900 0.246 0.000 1.136 97 Y CA 0.634 58.856 58.100 0.203 0.000 1.227 97 Y CB -0.169 38.450 38.460 0.266 0.000 0.991 97 Y HN 0.215 nan 8.280 nan 0.000 0.545 98 A N -0.238 122.727 122.820 0.241 0.000 1.930 98 A HA -0.140 4.179 4.320 -0.002 0.000 0.217 98 A C 2.326 179.993 177.584 0.138 0.000 1.175 98 A CA 1.594 53.700 52.037 0.115 0.000 0.627 98 A CB -1.131 17.855 19.000 -0.024 0.000 0.815 98 A HN 0.229 nan 8.150 nan 0.000 0.443 99 V N 1.208 121.181 119.914 0.099 0.000 2.231 99 V HA -0.357 3.762 4.120 -0.002 0.000 0.250 99 V C 2.318 178.451 176.094 0.065 0.000 1.058 99 V CA 2.432 64.768 62.300 0.061 0.000 1.022 99 V CB -0.993 30.849 31.823 0.032 0.000 0.640 99 V HN 0.581 nan 8.190 nan 0.000 0.445 100 N N -0.884 117.860 118.700 0.074 0.000 2.309 100 N HA -0.131 4.608 4.740 -0.002 0.000 0.182 100 N C 1.699 177.176 175.510 -0.056 0.000 1.018 100 N CA 1.338 54.386 53.050 -0.003 0.000 0.876 100 N CB -0.416 38.050 38.487 -0.036 0.000 0.972 100 N HN 0.674 nan 8.380 nan 0.000 0.434 101 H N 0.081 119.185 119.070 0.057 0.000 2.428 101 H HA 0.176 4.731 4.556 -0.002 0.000 0.296 101 H C 1.999 177.324 175.328 -0.005 0.000 1.062 101 H CA 0.714 56.785 56.048 0.038 0.000 1.350 101 H CB 0.068 29.884 29.762 0.091 0.000 1.403 101 H HN 0.152 nan 8.280 nan 0.000 0.533 102 I N -0.150 120.483 120.570 0.106 0.000 2.252 102 I HA -0.249 3.920 4.170 -0.002 0.000 0.245 102 I C 1.987 178.121 176.117 0.028 0.000 1.102 102 I CA 1.342 62.670 61.300 0.048 0.000 1.385 102 I CB -0.255 37.764 38.000 0.030 0.000 1.064 102 I HN 0.256 nan 8.210 nan 0.000 0.414 103 T N 0.516 115.082 114.554 0.019 0.000 2.803 103 T HA -0.165 4.184 4.350 -0.002 0.000 0.269 103 T C 1.766 176.466 174.700 -0.000 0.000 1.052 103 T CA 1.257 63.360 62.100 0.006 0.000 1.136 103 T CB -0.241 68.624 68.868 -0.003 0.000 0.864 103 T HN 0.331 nan 8.240 nan 0.000 0.467 104 R N 0.694 121.183 120.500 -0.018 0.000 2.310 104 R HA 0.185 4.524 4.340 -0.002 0.000 0.202 104 R C 0.303 176.603 176.300 0.000 0.000 0.933 104 R CA 0.041 56.125 56.100 -0.027 0.000 1.054 104 R CB 0.088 30.325 30.300 -0.105 0.000 0.985 104 R HN 0.328 nan 8.270 nan 0.000 0.489 105 K N 0.672 121.081 120.400 0.015 0.000 3.117 105 K HA -0.144 4.175 4.320 -0.002 0.000 0.269 105 K C -0.552 176.051 176.600 0.005 0.000 1.098 105 K CA 0.476 56.786 56.287 0.039 0.000 0.785 105 K CB -1.188 31.364 32.500 0.087 0.000 1.242 105 K HN 0.141 nan 8.250 nan 0.000 0.491 106 I N 2.054 122.594 120.570 -0.050 0.000 2.337 106 I HA 0.041 4.210 4.170 -0.002 0.000 0.291 106 I C 1.492 177.625 176.117 0.027 0.000 1.046 106 I CA 0.056 61.301 61.300 -0.092 0.000 1.324 106 I CB 0.719 38.709 38.000 -0.016 0.000 1.409 106 I HN 0.233 nan 8.210 nan 0.000 0.494 107 S N 5.228 120.955 115.700 0.045 0.000 2.655 107 S HA 0.520 4.989 4.470 -0.002 0.000 0.265 107 S C 1.287 175.933 174.600 0.076 0.000 1.240 107 S CA -0.068 58.165 58.200 0.055 0.000 0.986 107 S CB 1.497 64.736 63.200 0.064 0.000 0.985 107 S HN 0.657 nan 8.310 nan 0.000 0.562 108 A N 1.017 123.864 122.820 0.045 0.000 1.902 108 A HA 0.163 4.482 4.320 -0.002 0.000 0.217 108 A C 2.396 180.043 177.584 0.105 0.000 1.181 108 A CA 1.808 53.873 52.037 0.047 0.000 0.623 108 A CB -1.744 17.259 19.000 0.005 0.000 0.818 108 A HN 1.345 nan 8.150 nan 0.000 0.443 109 A N -0.590 122.280 122.820 0.085 0.000 1.933 109 A HA -0.142 4.177 4.320 -0.002 0.000 0.218 109 A C 1.958 179.607 177.584 0.109 0.000 1.175 109 A CA 2.068 54.157 52.037 0.087 0.000 0.628 109 A CB -0.434 18.609 19.000 0.071 0.000 0.814 109 A HN 0.547 nan 8.150 nan 0.000 0.444 110 E N -1.090 119.184 120.200 0.124 0.000 2.072 110 E HA -0.113 4.236 4.350 -0.002 0.000 0.191 110 E C 1.614 178.294 176.600 0.132 0.000 0.985 110 E CA 1.131 57.609 56.400 0.130 0.000 0.801 110 E CB -0.358 29.409 29.700 0.112 0.000 0.750 110 E HN 0.577 nan 8.360 nan 0.000 0.452 111 F N 0.093 120.045 119.950 0.003 0.000 2.171 111 F HA -0.028 4.498 4.527 -0.001 0.000 0.300 111 F C 2.000 177.803 175.800 0.005 0.000 1.090 111 F CA 1.630 59.623 58.000 -0.012 0.000 1.293 111 F CB -0.357 38.609 39.000 -0.056 0.000 1.013 111 F HN 0.137 nan 8.300 nan 0.000 0.486 112 G N 0.113 109.029 108.800 0.193 0.000 2.535 112 G HA2 -0.210 3.749 3.960 -0.002 0.000 0.218 112 G HA3 -0.210 3.749 3.960 -0.002 0.000 0.218 112 G C 1.641 176.561 174.900 0.033 0.000 1.122 112 G CA 0.329 45.497 45.100 0.114 0.000 0.769 112 G HN 0.202 nan 8.290 nan 0.000 0.549 113 K N 0.003 120.410 120.400 0.011 0.000 2.280 113 K HA -0.016 4.303 4.320 -0.002 0.000 0.202 113 K C 2.051 178.619 176.600 -0.054 0.000 1.047 113 K CA 0.325 56.610 56.287 -0.002 0.000 0.942 113 K CB -0.175 32.341 32.500 0.026 0.000 0.739 113 K HN 0.406 nan 8.250 nan 0.000 0.457 114 I N 2.226 122.723 120.570 -0.122 0.000 2.756 114 I HA -0.201 3.968 4.170 -0.002 0.000 0.262 114 I C 1.209 177.273 176.117 -0.088 0.000 1.225 114 I CA 0.999 62.206 61.300 -0.156 0.000 1.472 114 I CB -0.387 37.444 38.000 -0.283 0.000 1.094 114 I HN 0.158 nan 8.210 nan 0.000 0.454 115 N N -0.057 118.623 118.700 -0.033 0.000 2.166 115 N HA -0.139 4.600 4.740 -0.002 0.000 0.186 115 N C 1.945 177.450 175.510 -0.008 0.000 1.019 115 N CA 1.094 54.148 53.050 0.007 0.000 0.856 115 N CB -0.399 38.112 38.487 0.040 0.000 0.993 115 N HN 0.498 nan 8.380 nan 0.000 0.426 116 G N 1.630 110.419 108.800 -0.019 0.000 2.453 116 G HA2 -0.149 3.810 3.960 -0.002 0.000 0.215 116 G HA3 -0.149 3.810 3.960 -0.002 0.000 0.215 116 G C -0.780 174.094 174.900 -0.044 0.000 1.201 116 G CA 0.598 45.686 45.100 -0.020 0.000 0.784 116 G HN 0.261 nan 8.290 nan 0.000 0.545 117 P HA -0.043 nan 4.420 nan 0.000 0.216 117 P C 1.909 179.141 177.300 -0.115 0.000 1.150 117 P CA 0.753 63.792 63.100 -0.102 0.000 0.837 117 P CB -0.037 31.577 31.700 -0.142 0.000 0.786 118 I N -0.432 120.066 120.570 -0.120 0.000 2.179 118 I HA -0.261 3.908 4.170 -0.002 0.000 0.242 118 I C 2.470 178.508 176.117 -0.131 0.000 1.088 118 I CA 1.486 62.683 61.300 -0.172 0.000 1.357 118 I CB -0.478 37.429 38.000 -0.156 0.000 1.051 118 I HN -0.054 nan 8.210 nan 0.000 0.409 119 K N 1.442 121.811 120.400 -0.053 0.000 2.103 119 K HA -0.214 4.105 4.320 -0.002 0.000 0.207 119 K C 2.108 178.701 176.600 -0.013 0.000 1.048 119 K CA 1.501 57.785 56.287 -0.004 0.000 0.930 119 K CB 0.057 32.571 32.500 0.022 0.000 0.716 119 K HN 0.219 nan 8.250 nan 0.000 0.444 120 K N 0.123 120.502 120.400 -0.035 0.000 2.025 120 K HA -0.072 4.247 4.320 -0.002 0.000 0.207 120 K C 2.045 178.618 176.600 -0.046 0.000 1.049 120 K CA 1.335 57.602 56.287 -0.033 0.000 0.933 120 K CB -0.042 32.434 32.500 -0.041 0.000 0.714 120 K HN -0.002 nan 8.250 nan 0.000 0.438 121 V N 1.752 121.618 119.914 -0.081 0.000 2.490 121 V HA -0.222 3.897 4.120 -0.002 0.000 0.250 121 V C 2.215 178.265 176.094 -0.073 0.000 1.061 121 V CA 1.221 63.464 62.300 -0.095 0.000 1.064 121 V CB -0.349 31.386 31.823 -0.148 0.000 0.670 121 V HN 0.203 nan 8.190 nan 0.000 0.461 122 L N 0.614 121.792 121.223 -0.075 0.000 1.994 122 L HA -0.079 4.260 4.340 -0.002 0.000 0.208 122 L C 2.590 179.523 176.870 0.105 0.000 1.071 122 L CA 2.366 57.205 54.840 -0.002 0.000 0.745 122 L CB -1.319 40.735 42.059 -0.009 0.000 0.892 122 L HN 0.286 nan 8.230 nan 0.000 0.431 123 A N -1.132 121.724 122.820 0.060 0.000 1.972 123 A HA -0.203 4.116 4.320 -0.002 0.000 0.219 123 A C 2.368 179.961 177.584 0.016 0.000 1.169 123 A CA 1.838 53.904 52.037 0.049 0.000 0.635 123 A CB -0.884 18.134 19.000 0.031 0.000 0.810 123 A HN 0.595 nan 8.150 nan 0.000 0.446 124 S N -1.191 114.510 115.700 0.003 0.000 2.555 124 S HA 0.012 4.481 4.470 -0.002 0.000 0.230 124 S C 1.133 175.723 174.600 -0.018 0.000 0.978 124 S CA 0.924 59.114 58.200 -0.016 0.000 0.934 124 S CB 0.010 63.193 63.200 -0.028 0.000 0.766 124 S HN 0.406 nan 8.310 nan 0.000 0.533 125 K N 1.207 121.618 120.400 0.018 0.000 2.478 125 K HA 0.296 4.615 4.320 -0.002 0.000 0.205 125 K C -0.038 176.465 176.600 -0.162 0.000 1.033 125 K CA -0.125 56.171 56.287 0.016 0.000 1.091 125 K CB -0.564 32.051 32.500 0.192 0.000 0.844 125 K HN 0.531 nan 8.250 nan 0.000 0.507 126 N N 0.290 118.898 118.700 -0.153 0.000 2.780 126 N HA -0.191 4.548 4.740 -0.002 0.000 0.248 126 N C -1.431 173.819 175.510 -0.434 0.000 1.102 126 N CA 0.088 52.980 53.050 -0.263 0.000 0.697 126 N CB -1.042 37.259 38.487 -0.311 0.000 1.028 126 N HN 0.060 nan 8.380 nan 0.000 0.554 127 F N 0.229 120.121 119.950 -0.098 0.000 2.403 127 F HA 0.505 5.032 4.527 -0.001 0.000 0.355 127 F C 1.391 177.248 175.800 0.095 0.000 1.119 127 F CA -0.231 57.694 58.000 -0.126 0.000 1.007 127 F CB 1.375 40.191 39.000 -0.307 0.000 1.194 127 F HN 0.030 nan 8.300 nan 0.000 0.443 128 G N 1.777 110.794 108.800 0.363 0.000 2.494 128 G HA2 0.037 3.996 3.960 -0.002 0.000 0.270 128 G HA3 0.037 3.996 3.960 -0.002 0.000 0.270 128 G C 0.446 175.516 174.900 0.283 0.000 1.423 128 G CA -0.298 44.961 45.100 0.266 0.000 1.055 128 G HN 0.543 nan 8.290 nan 0.000 0.536 129 D N -0.724 119.777 120.400 0.168 0.000 2.172 129 D HA -0.153 4.486 4.640 -0.002 0.000 0.196 129 D C 2.159 178.524 176.300 0.108 0.000 0.999 129 D CA 1.338 55.412 54.000 0.123 0.000 0.856 129 D CB 0.018 40.863 40.800 0.075 0.000 0.934 129 D HN 0.502 nan 8.370 nan 0.000 0.453 130 K N -0.481 119.962 120.400 0.071 0.000 2.074 130 K HA -0.219 4.100 4.320 -0.002 0.000 0.209 130 K C 1.808 178.329 176.600 -0.132 0.000 1.048 130 K CA 1.278 57.517 56.287 -0.080 0.000 0.926 130 K CB -0.200 32.181 32.500 -0.199 0.000 0.713 130 K HN 0.252 nan 8.250 nan 0.000 0.444 131 Y N -0.018 120.387 120.300 0.174 0.000 2.286 131 Y HA 0.034 4.583 4.550 -0.002 0.000 0.293 131 Y C 2.390 178.459 175.900 0.281 0.000 1.124 131 Y CA 0.855 59.093 58.100 0.231 0.000 1.178 131 Y CB -0.331 38.288 38.460 0.266 0.000 1.010 131 Y HN 0.176 nan 8.280 nan 0.000 0.536 132 A N 0.551 123.569 122.820 0.331 0.000 1.933 132 A HA -0.241 4.078 4.320 -0.002 0.000 0.218 132 A C 1.869 179.579 177.584 0.211 0.000 1.175 132 A CA 2.118 54.301 52.037 0.244 0.000 0.628 132 A CB -0.955 18.139 19.000 0.155 0.000 0.814 132 A HN 0.610 nan 8.150 nan 0.000 0.444 133 N N -0.118 118.666 118.700 0.140 0.000 2.270 133 N HA 0.008 4.747 4.740 -0.002 0.000 0.181 133 N C 1.925 177.471 175.510 0.060 0.000 1.016 133 N CA 0.821 53.920 53.050 0.080 0.000 0.870 133 N CB -0.209 38.298 38.487 0.035 0.000 0.979 133 N HN 0.500 nan 8.380 nan 0.000 0.431 134 A N 0.520 123.373 122.820 0.055 0.000 1.902 134 A HA -0.127 4.192 4.320 -0.002 0.000 0.217 134 A C 1.603 179.139 177.584 -0.081 0.000 1.181 134 A CA 1.015 53.024 52.037 -0.046 0.000 0.623 134 A CB -0.930 18.017 19.000 -0.088 0.000 0.818 134 A HN 0.409 nan 8.150 nan 0.000 0.443 135 W N -0.272 121.037 121.300 0.015 0.000 2.402 135 W HA 0.038 4.696 4.660 -0.002 0.000 0.286 135 W C 2.704 179.225 176.519 0.003 0.000 1.221 135 W CA 1.300 58.653 57.345 0.012 0.000 1.257 135 W CB -0.179 29.299 29.460 0.030 0.000 1.120 135 W HN 0.387 nan 8.180 nan 0.000 0.551 136 A N 0.204 123.143 122.820 0.199 0.000 1.972 136 A HA -0.198 4.121 4.320 -0.002 0.000 0.219 136 A C 1.978 179.592 177.584 0.050 0.000 1.169 136 A CA 1.523 53.631 52.037 0.118 0.000 0.635 136 A CB -0.513 18.540 19.000 0.089 0.000 0.810 136 A HN 0.223 nan 8.150 nan 0.000 0.446 137 K N -1.021 119.379 120.400 0.000 0.000 2.097 137 K HA -0.073 4.246 4.320 -0.002 0.000 0.205 137 K C 1.899 178.443 176.600 -0.094 0.000 1.050 137 K CA 1.215 57.471 56.287 -0.052 0.000 0.938 137 K CB -0.314 32.139 32.500 -0.078 0.000 0.718 137 K HN 0.437 nan 8.250 nan 0.000 0.442 138 L N 1.002 122.150 121.223 -0.125 0.000 2.056 138 L HA -0.121 4.218 4.340 -0.002 0.000 0.207 138 L C 1.998 178.796 176.870 -0.119 0.000 1.078 138 L CA 1.396 56.121 54.840 -0.192 0.000 0.749 138 L CB -0.357 41.529 42.059 -0.289 0.000 0.901 138 L HN -0.163 nan 8.230 nan 0.000 0.433 139 V N 0.242 120.173 119.914 0.027 0.000 2.490 139 V HA -0.261 3.858 4.120 -0.002 0.000 0.250 139 V C 2.784 178.904 176.094 0.044 0.000 1.061 139 V CA 1.445 63.823 62.300 0.129 0.000 1.064 139 V CB -1.294 30.654 31.823 0.208 0.000 0.670 139 V HN 0.608 nan 8.190 nan 0.000 0.461 140 A N -0.275 122.540 122.820 -0.009 0.000 2.019 140 A HA -0.129 4.190 4.320 -0.002 0.000 0.219 140 A C 2.338 179.853 177.584 -0.115 0.000 1.164 140 A CA 1.790 53.801 52.037 -0.043 0.000 0.644 140 A CB -0.482 18.495 19.000 -0.039 0.000 0.805 140 A HN 0.376 nan 8.150 nan 0.000 0.449 141 V N -0.491 119.323 119.914 -0.167 0.000 2.427 141 V HA -0.193 3.926 4.120 -0.002 0.000 0.248 141 V C 2.508 178.435 176.094 -0.277 0.000 1.051 141 V CA 1.891 64.052 62.300 -0.231 0.000 1.048 141 V CB -0.633 31.014 31.823 -0.293 0.000 0.666 141 V HN 0.388 nan 8.190 nan 0.000 0.456 142 V N -0.492 119.235 119.914 -0.312 0.000 2.453 142 V HA -0.261 3.858 4.120 -0.002 0.000 0.247 142 V C 2.413 178.232 176.094 -0.458 0.000 1.048 142 V CA 1.687 63.733 62.300 -0.424 0.000 1.049 142 V CB -0.759 30.734 31.823 -0.549 0.000 0.672 142 V HN 0.543 nan 8.190 nan 0.000 0.457 143 Q N 0.185 119.783 119.800 -0.336 0.000 2.135 143 Q HA -0.188 4.151 4.340 -0.002 0.000 0.204 143 Q C 2.357 178.252 176.000 -0.175 0.000 0.981 143 Q CA 1.772 57.438 55.803 -0.229 0.000 0.856 143 Q CB -0.408 28.290 28.738 -0.067 0.000 0.902 143 Q HN 0.680 nan 8.270 nan 0.000 0.425 144 A N 0.534 123.254 122.820 -0.166 0.000 2.067 144 A HA 0.017 4.336 4.320 -0.002 0.000 0.219 144 A C 2.035 179.532 177.584 -0.146 0.000 1.158 144 A CA 1.320 53.276 52.037 -0.134 0.000 0.661 144 A CB -0.279 18.639 19.000 -0.137 0.000 0.801 144 A HN 0.361 nan 8.150 nan 0.000 0.452 145 A N -1.397 121.309 122.820 -0.190 0.000 2.238 145 A HA 0.497 4.816 4.320 -0.002 0.000 0.210 145 A C 0.703 178.204 177.584 -0.137 0.000 1.179 145 A CA 0.028 51.965 52.037 -0.167 0.000 0.827 145 A CB -0.143 18.743 19.000 -0.190 0.000 0.856 145 A HN 0.328 nan 8.150 nan 0.000 0.488 146 L N 0.000 121.129 121.223 -0.157 0.000 2.949 146 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 146 L CA 0.000 54.770 54.840 -0.117 0.000 0.813 146 L CB 0.000 41.966 42.059 -0.155 0.000 0.961 146 L HN 0.000 nan 8.230 nan 0.000 0.502