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 3lb4_1_A DATA FIRST_RESID 1 DATA SEQUENCE GFKQDIATIR GDLRTYAQDI FLAFLNKYPD ERRYFKNYVG KSDQELKSMA DATA SEQUENCE KFGDHTEKVF NLMMEVADRA TDCVPLASDA NTLVQMKQHS SLTTGNFEKL DATA SEQUENCE FVALVEYMRA SGQSFDSQSW DRFGKNLVSA LSSAGMK 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 1 G C 0.000 175.023 174.900 0.206 0.000 0.946 1 G CA 0.000 45.185 45.100 0.141 0.000 0.502 2 F N 1.085 121.032 119.950 -0.006 0.000 2.095 2 F HA 0.011 4.538 4.527 0.000 0.000 0.298 2 F C 2.666 178.454 175.800 -0.020 0.000 1.104 2 F CA 2.604 60.541 58.000 -0.105 0.000 1.232 2 F CB 0.061 38.867 39.000 -0.323 0.000 0.987 2 F HN 0.417 nan 8.300 nan 0.000 0.475 3 K N 0.355 120.783 120.400 0.047 0.000 2.026 3 K HA -0.257 4.063 4.320 0.001 0.000 0.208 3 K C 2.167 178.754 176.600 -0.022 0.000 1.048 3 K CA 1.764 58.033 56.287 -0.029 0.000 0.929 3 K CB -0.610 31.907 32.500 0.028 0.000 0.713 3 K HN 0.290 nan 8.250 nan 0.000 0.439 4 Q N 1.023 120.839 119.800 0.026 0.000 2.084 4 Q HA -0.160 4.180 4.340 0.001 0.000 0.202 4 Q C 1.264 177.287 176.000 0.039 0.000 0.978 4 Q CA 2.262 58.080 55.803 0.025 0.000 0.844 4 Q CB -0.466 28.287 28.738 0.024 0.000 0.898 4 Q HN 0.401 nan 8.270 nan 0.000 0.426 5 D N -0.149 120.323 120.400 0.121 0.000 2.149 5 D HA -0.143 4.497 4.640 0.001 0.000 0.198 5 D C 1.876 178.266 176.300 0.150 0.000 0.990 5 D CA 1.289 55.434 54.000 0.243 0.000 0.839 5 D CB -0.203 40.992 40.800 0.658 0.000 0.948 5 D HN 0.400 nan 8.370 nan 0.000 0.460 6 I N 1.083 121.693 120.570 0.067 0.000 2.226 6 I HA -0.262 3.908 4.170 0.001 0.000 0.245 6 I C 2.470 178.591 176.117 0.007 0.000 1.100 6 I CA 1.068 62.373 61.300 0.009 0.000 1.374 6 I CB -0.225 37.708 38.000 -0.113 0.000 1.057 6 I HN -0.065 nan 8.210 nan 0.000 0.413 7 A N 0.339 123.160 122.820 0.003 0.000 1.902 7 A HA -0.191 4.129 4.320 0.001 0.000 0.217 7 A C 2.389 179.982 177.584 0.015 0.000 1.181 7 A CA 2.372 54.415 52.037 0.009 0.000 0.623 7 A CB -1.069 17.934 19.000 0.005 0.000 0.818 7 A HN 0.376 nan 8.150 nan 0.000 0.443 8 T N 0.414 114.967 114.554 -0.003 0.000 2.684 8 T HA -0.120 4.231 4.350 0.001 0.000 0.267 8 T C 1.798 176.491 174.700 -0.012 0.000 1.036 8 T CA 1.650 63.739 62.100 -0.018 0.000 1.148 8 T CB -0.416 68.376 68.868 -0.126 0.000 0.863 8 T HN 0.434 nan 8.240 nan 0.000 0.436 9 I N 0.482 120.995 120.570 -0.095 0.000 2.202 9 I HA -0.136 4.035 4.170 0.001 0.000 0.242 9 I C 2.796 178.959 176.117 0.076 0.000 1.091 9 I CA 1.242 62.463 61.300 -0.133 0.000 1.368 9 I CB -0.323 37.565 38.000 -0.187 0.000 1.058 9 I HN 0.101 nan 8.210 nan 0.000 0.410 10 R N 0.677 121.210 120.500 0.054 0.000 2.120 10 R HA -0.116 4.225 4.340 0.001 0.000 0.234 10 R C 2.377 178.725 176.300 0.081 0.000 1.123 10 R CA 1.352 57.493 56.100 0.067 0.000 0.975 10 R CB -0.660 29.667 30.300 0.045 0.000 0.866 10 R HN 0.465 nan 8.270 nan 0.000 0.446 11 G N 0.286 109.141 108.800 0.092 0.000 2.432 11 G HA2 -0.222 3.739 3.960 0.001 0.000 0.219 11 G HA3 -0.222 3.739 3.960 0.001 0.000 0.219 11 G C 0.538 175.498 174.900 0.099 0.000 1.135 11 G CA 0.712 45.864 45.100 0.087 0.000 0.767 11 G HN 0.196 nan 8.290 nan 0.000 0.550 12 D N -0.872 119.630 120.400 0.170 0.000 2.861 12 D HA 0.211 4.851 4.640 0.001 0.000 0.357 12 D C 1.498 177.875 176.300 0.128 0.000 1.250 12 D CA -0.487 53.578 54.000 0.108 0.000 0.802 12 D CB 0.103 40.925 40.800 0.037 0.000 1.141 12 D HN 0.072 nan 8.370 nan 0.000 0.489 13 L N 0.704 121.985 121.223 0.097 0.000 2.046 13 L HA -0.099 4.241 4.340 0.001 0.000 0.208 13 L C 2.319 179.175 176.870 -0.023 0.000 1.077 13 L CA 1.292 56.175 54.840 0.072 0.000 0.747 13 L CB 0.066 42.160 42.059 0.060 0.000 0.896 13 L HN 0.071 nan 8.230 nan 0.000 0.432 14 R N -0.555 119.919 120.500 -0.044 0.000 2.083 14 R HA -0.164 4.176 4.340 0.001 0.000 0.237 14 R C 2.092 178.305 176.300 -0.144 0.000 1.137 14 R CA 2.519 58.564 56.100 -0.092 0.000 0.951 14 R CB -1.018 29.246 30.300 -0.061 0.000 0.851 14 R HN 0.362 nan 8.270 nan 0.000 0.434 15 T N -0.196 114.264 114.554 -0.156 0.000 2.737 15 T HA -0.110 4.241 4.350 0.001 0.000 0.265 15 T C 1.490 176.002 174.700 -0.312 0.000 1.038 15 T CA 1.640 63.599 62.100 -0.234 0.000 1.144 15 T CB -0.453 68.235 68.868 -0.300 0.000 0.866 15 T HN 0.196 nan 8.240 nan 0.000 0.434 16 Y N 1.554 121.737 120.300 -0.196 0.000 2.200 16 Y HA 0.079 4.629 4.550 0.001 0.000 0.290 16 Y C 2.743 178.240 175.900 -0.673 0.000 1.137 16 Y CA 0.412 58.311 58.100 -0.336 0.000 1.163 16 Y CB -0.936 37.384 38.460 -0.232 0.000 0.988 16 Y HN 0.195 nan 8.280 nan 0.000 0.518 17 A N -0.100 122.367 122.820 -0.588 0.000 1.902 17 A HA -0.249 4.071 4.320 0.001 0.000 0.217 17 A C 2.121 179.244 177.584 -0.769 0.000 1.181 17 A CA 1.858 53.179 52.037 -1.194 0.000 0.623 17 A CB -0.678 17.924 19.000 -0.664 0.000 0.818 17 A HN 0.531 nan 8.150 nan 0.000 0.443 18 Q N -0.522 119.029 119.800 -0.416 0.000 2.046 18 Q HA -0.167 4.174 4.340 0.001 0.000 0.200 18 Q C 1.538 177.469 176.000 -0.115 0.000 0.975 18 Q CA 1.428 57.118 55.803 -0.189 0.000 0.836 18 Q CB -0.235 28.485 28.738 -0.030 0.000 0.896 18 Q HN 0.589 nan 8.270 nan 0.000 0.428 19 D N 0.607 120.873 120.400 -0.224 0.000 2.117 19 D HA -0.119 4.522 4.640 0.001 0.000 0.197 19 D C 1.838 177.916 176.300 -0.371 0.000 0.987 19 D CA 1.018 54.889 54.000 -0.215 0.000 0.829 19 D CB -0.085 40.630 40.800 -0.141 0.000 0.961 19 D HN 0.256 nan 8.370 nan 0.000 0.460 20 I N -0.095 120.115 120.570 -0.599 0.000 2.286 20 I HA -0.192 3.979 4.170 0.001 0.000 0.245 20 I C 2.166 178.240 176.117 -0.071 0.000 1.104 20 I CA 0.396 61.390 61.300 -0.510 0.000 1.397 20 I CB -0.142 37.520 38.000 -0.565 0.000 1.072 20 I HN -0.131 nan 8.210 nan 0.000 0.417 21 F N 1.747 121.594 119.950 -0.172 0.000 2.134 21 F HA -0.200 4.327 4.527 -0.000 0.000 0.299 21 F C 2.162 178.028 175.800 0.110 0.000 1.097 21 F CA 1.647 59.684 58.000 0.062 0.000 1.264 21 F CB -0.311 38.681 39.000 -0.012 0.000 1.001 21 F HN -0.108 nan 8.300 nan 0.000 0.479 22 L N -0.337 120.885 121.223 -0.002 0.000 2.046 22 L HA -0.188 4.153 4.340 0.001 0.000 0.208 22 L C 2.799 179.612 176.870 -0.094 0.000 1.077 22 L CA 1.119 55.903 54.840 -0.094 0.000 0.747 22 L CB -1.243 40.812 42.059 -0.007 0.000 0.896 22 L HN 0.212 nan 8.230 nan 0.000 0.432 23 A N 0.107 122.913 122.820 -0.024 0.000 1.908 23 A HA -0.296 4.024 4.320 0.001 0.000 0.218 23 A C 2.178 179.797 177.584 0.059 0.000 1.181 23 A CA 1.857 53.914 52.037 0.032 0.000 0.627 23 A CB -0.883 18.180 19.000 0.104 0.000 0.818 23 A HN 0.423 nan 8.150 nan 0.000 0.445 24 F N 0.781 120.678 119.950 -0.088 0.000 2.069 24 F HA -0.164 4.364 4.527 0.001 0.000 0.298 24 F C 1.918 177.685 175.800 -0.055 0.000 1.113 24 F CA 1.819 59.801 58.000 -0.028 0.000 1.214 24 F CB -0.564 38.389 39.000 -0.078 0.000 0.978 24 F HN 0.145 nan 8.300 nan 0.000 0.474 25 L N 0.173 121.092 121.223 -0.507 0.000 2.083 25 L HA -0.235 4.105 4.340 0.001 0.000 0.209 25 L C 2.165 178.852 176.870 -0.305 0.000 1.083 25 L CA 1.302 55.812 54.840 -0.551 0.000 0.752 25 L CB -0.891 40.861 42.059 -0.512 0.000 0.899 25 L HN 0.217 nan 8.230 nan 0.000 0.433 26 N N 0.207 118.777 118.700 -0.216 0.000 2.270 26 N HA -0.156 4.585 4.740 0.001 0.000 0.181 26 N C 1.764 177.166 175.510 -0.179 0.000 1.016 26 N CA 0.955 53.910 53.050 -0.158 0.000 0.870 26 N CB -0.034 38.386 38.487 -0.112 0.000 0.979 26 N HN 0.329 nan 8.380 nan 0.000 0.431 27 K N -0.199 120.069 120.400 -0.221 0.000 2.103 27 K HA -0.058 4.263 4.320 0.001 0.000 0.204 27 K C -0.258 175.974 176.600 -0.613 0.000 1.052 27 K CA 0.968 57.010 56.287 -0.407 0.000 0.945 27 K CB 0.140 32.373 32.500 -0.446 0.000 0.722 27 K HN 0.096 nan 8.250 nan 0.000 0.443 28 Y N 0.141 120.335 120.300 -0.176 0.000 2.748 28 Y HA 0.283 4.833 4.550 0.000 0.000 0.359 28 Y C -2.134 173.629 175.900 -0.229 0.000 1.030 28 Y CA -2.578 55.414 58.100 -0.181 0.000 1.169 28 Y CB 1.445 39.787 38.460 -0.196 0.000 1.127 28 Y HN 0.115 nan 8.280 nan 0.000 0.644 29 P HA -0.136 nan 4.420 nan 0.000 0.221 29 P C 0.747 178.036 177.300 -0.018 0.000 1.145 29 P CA 1.456 64.518 63.100 -0.064 0.000 0.795 29 P CB 0.506 32.175 31.700 -0.051 0.000 0.775 30 D N -0.190 120.223 120.400 0.023 0.000 2.310 30 D HA -0.125 4.515 4.640 0.001 0.000 0.212 30 D C 1.643 177.988 176.300 0.076 0.000 0.965 30 D CA 0.805 54.829 54.000 0.040 0.000 0.879 30 D CB -0.269 40.567 40.800 0.060 0.000 0.921 30 D HN 0.266 nan 8.370 nan 0.000 0.510 31 E N 0.579 120.829 120.200 0.084 0.000 2.347 31 E HA -0.105 4.245 4.350 0.001 0.000 0.196 31 E C 1.949 178.778 176.600 0.382 0.000 1.008 31 E CA 0.066 56.608 56.400 0.236 0.000 0.852 31 E CB -0.060 29.571 29.700 -0.115 0.000 0.783 31 E HN 0.337 nan 8.360 nan 0.000 0.505 32 R N 1.689 122.308 120.500 0.197 0.000 2.152 32 R HA -0.121 4.220 4.340 0.001 0.000 0.232 32 R C 2.373 178.852 176.300 0.298 0.000 1.117 32 R CA 1.159 57.441 56.100 0.304 0.000 0.981 32 R CB -0.063 30.320 30.300 0.139 0.000 0.870 32 R HN 0.114 nan 8.270 nan 0.000 0.451 33 R N -0.945 119.608 120.500 0.088 0.000 2.159 33 R HA -0.184 4.156 4.340 0.001 0.000 0.237 33 R C 1.111 177.312 176.300 -0.164 0.000 1.131 33 R CA 1.762 57.812 56.100 -0.084 0.000 0.982 33 R CB -0.772 29.394 30.300 -0.223 0.000 0.868 33 R HN 0.308 nan 8.270 nan 0.000 0.453 34 Y N 0.154 120.437 120.300 -0.028 0.000 2.571 34 Y HA 0.051 4.602 4.550 0.001 0.000 0.294 34 Y C 0.194 175.757 175.900 -0.561 0.000 1.141 34 Y CA 0.332 58.235 58.100 -0.328 0.000 1.308 34 Y CB 0.162 38.307 38.460 -0.525 0.000 1.002 34 Y HN -0.031 nan 8.280 nan 0.000 0.551 35 F N -0.551 119.496 119.950 0.161 0.000 2.449 35 F HA 0.367 4.894 4.527 -0.000 0.000 0.344 35 F C 0.933 176.665 175.800 -0.114 0.000 1.180 35 F CA -1.368 56.613 58.000 -0.032 0.000 1.209 35 F CB 0.543 39.540 39.000 -0.004 0.000 1.440 35 F HN -0.253 nan 8.300 nan 0.000 0.526 36 K N 0.878 121.287 120.400 0.015 0.000 2.152 36 K HA -0.202 4.119 4.320 0.001 0.000 0.206 36 K C 1.807 178.426 176.600 0.032 0.000 1.048 36 K CA 1.607 57.907 56.287 0.021 0.000 0.933 36 K CB -0.043 32.454 32.500 -0.004 0.000 0.721 36 K HN 0.471 nan 8.250 nan 0.000 0.447 37 N N -0.128 118.556 118.700 -0.028 0.000 2.550 37 N HA -0.160 4.581 4.740 0.001 0.000 0.186 37 N C 0.565 176.216 175.510 0.235 0.000 1.110 37 N CA 1.075 54.154 53.050 0.047 0.000 0.912 37 N CB -0.083 38.421 38.487 0.027 0.000 0.968 37 N HN 0.244 nan 8.380 nan 0.000 0.448 38 Y N 0.317 120.723 120.300 0.178 0.000 2.449 38 Y HA 0.358 4.908 4.550 -0.000 0.000 0.254 38 Y C 0.841 176.786 175.900 0.075 0.000 1.140 38 Y CA -1.497 56.684 58.100 0.135 0.000 1.272 38 Y CB -0.404 38.191 38.460 0.225 0.000 1.114 38 Y HN -0.177 nan 8.280 nan 0.000 0.525 39 V N 1.032 121.070 119.914 0.207 0.000 2.617 39 V HA 0.251 4.372 4.120 0.001 0.000 0.304 39 V C 1.316 177.453 176.094 0.070 0.000 1.040 39 V CA 1.136 63.504 62.300 0.113 0.000 1.149 39 V CB 0.154 32.023 31.823 0.077 0.000 0.914 39 V HN 0.701 nan 8.190 nan 0.000 0.487 40 G N 3.958 112.780 108.800 0.038 0.000 2.176 40 G HA2 -0.248 3.713 3.960 0.001 0.000 0.252 40 G HA3 -0.248 3.713 3.960 0.001 0.000 0.252 40 G C -0.081 174.818 174.900 -0.001 0.000 1.024 40 G CA 0.376 45.484 45.100 0.013 0.000 0.755 40 G HN 0.681 nan 8.290 nan 0.000 0.507 41 K N 0.577 120.972 120.400 -0.009 0.000 2.397 41 K HA 0.606 4.927 4.320 0.001 0.000 0.253 41 K C 0.682 177.226 176.600 -0.093 0.000 0.932 41 K CA -0.072 56.185 56.287 -0.051 0.000 0.795 41 K CB 1.751 34.217 32.500 -0.056 0.000 1.159 41 K HN 0.363 nan 8.250 nan 0.000 0.424 42 S N 0.973 116.611 115.700 -0.102 0.000 2.617 42 S HA 0.073 4.544 4.470 0.001 0.000 0.259 42 S C 0.518 175.008 174.600 -0.183 0.000 1.301 42 S CA -0.285 57.845 58.200 -0.118 0.000 0.984 42 S CB 0.630 63.774 63.200 -0.092 0.000 0.954 42 S HN 0.522 nan 8.310 nan 0.000 0.572 43 D N 0.459 120.757 120.400 -0.170 0.000 2.104 43 D HA -0.117 4.524 4.640 0.001 0.000 0.194 43 D C 1.916 178.074 176.300 -0.236 0.000 0.994 43 D CA 1.666 55.538 54.000 -0.214 0.000 0.830 43 D CB -0.483 40.239 40.800 -0.131 0.000 0.959 43 D HN 0.679 nan 8.370 nan 0.000 0.452 44 Q N 0.600 120.305 119.800 -0.157 0.000 2.172 44 Q HA -0.095 4.245 4.340 0.001 0.000 0.200 44 Q C 1.833 177.740 176.000 -0.155 0.000 0.964 44 Q CA 1.237 56.961 55.803 -0.132 0.000 0.855 44 Q CB -0.062 28.625 28.738 -0.085 0.000 0.918 44 Q HN 0.326 nan 8.270 nan 0.000 0.444 45 E N -0.587 119.514 120.200 -0.165 0.000 2.051 45 E HA -0.157 4.193 4.350 0.001 0.000 0.192 45 E C 1.768 178.226 176.600 -0.237 0.000 0.991 45 E CA 1.189 57.495 56.400 -0.156 0.000 0.799 45 E CB -0.132 29.494 29.700 -0.123 0.000 0.748 45 E HN 0.388 nan 8.360 nan 0.000 0.449 46 L N 0.557 121.530 121.223 -0.416 0.000 2.079 46 L HA -0.217 4.123 4.340 0.001 0.000 0.210 46 L C 2.276 178.732 176.870 -0.690 0.000 1.081 46 L CA 1.317 55.690 54.840 -0.778 0.000 0.752 46 L CB -0.305 40.838 42.059 -1.526 0.000 0.896 46 L HN 0.045 nan 8.230 nan 0.000 0.433 47 K N -0.305 119.828 120.400 -0.444 0.000 2.515 47 K HA -0.067 4.253 4.320 0.001 0.000 0.196 47 K C 1.683 178.271 176.600 -0.021 0.000 1.038 47 K CA 1.180 57.406 56.287 -0.101 0.000 0.967 47 K CB -0.030 32.437 32.500 -0.056 0.000 0.780 47 K HN 0.368 nan 8.250 nan 0.000 0.483 48 S N -0.535 115.128 115.700 -0.062 0.000 2.578 48 S HA 0.230 4.701 4.470 0.001 0.000 0.231 48 S C 0.405 175.004 174.600 -0.002 0.000 0.994 48 S CA -0.558 57.629 58.200 -0.022 0.000 0.956 48 S CB 0.067 63.247 63.200 -0.033 0.000 0.870 48 S HN 0.020 nan 8.310 nan 0.000 0.494 49 M N 1.901 121.506 119.600 0.008 0.000 2.113 49 M HA 0.511 4.991 4.480 0.001 0.000 0.352 49 M C 1.359 177.713 176.300 0.090 0.000 1.170 49 M CA -0.413 54.917 55.300 0.050 0.000 1.053 49 M CB 1.561 34.201 32.600 0.066 0.000 1.601 49 M HN 0.286 nan 8.290 nan 0.000 0.459 50 A N 3.884 126.738 122.820 0.057 0.000 1.892 50 A HA -0.173 4.148 4.320 0.001 0.000 0.218 50 A C 2.051 179.646 177.584 0.018 0.000 1.188 50 A CA 1.797 53.859 52.037 0.043 0.000 0.631 50 A CB -0.353 18.667 19.000 0.033 0.000 0.822 50 A HN 0.867 nan 8.150 nan 0.000 0.447 51 K N -1.916 118.469 120.400 -0.025 0.000 2.147 51 K HA -0.128 4.193 4.320 0.001 0.000 0.205 51 K C 1.739 178.208 176.600 -0.218 0.000 1.049 51 K CA 1.397 57.520 56.287 -0.273 0.000 0.936 51 K CB -0.292 32.020 32.500 -0.313 0.000 0.722 51 K HN 0.532 nan 8.250 nan 0.000 0.446 52 F N 0.962 120.862 119.950 -0.083 0.000 2.051 52 F HA -0.149 4.379 4.527 0.001 0.000 0.296 52 F C 2.083 177.823 175.800 -0.101 0.000 1.122 52 F CA 2.024 59.963 58.000 -0.103 0.000 1.201 52 F CB -0.866 38.003 39.000 -0.218 0.000 0.978 52 F HN 0.001 nan 8.300 nan 0.000 0.472 53 G N -0.706 108.058 108.800 -0.059 0.000 2.446 53 G HA2 -0.359 3.602 3.960 0.001 0.000 0.217 53 G HA3 -0.359 3.602 3.960 0.001 0.000 0.217 53 G C 1.264 176.093 174.900 -0.118 0.000 1.168 53 G CA 1.172 46.193 45.100 -0.132 0.000 0.771 53 G HN 0.461 nan 8.290 nan 0.000 0.551 54 D N -0.279 120.107 120.400 -0.023 0.000 2.084 54 D HA -0.097 4.543 4.640 0.001 0.000 0.194 54 D C 2.211 178.610 176.300 0.165 0.000 0.990 54 D CA 1.179 55.233 54.000 0.090 0.000 0.826 54 D CB -0.280 40.635 40.800 0.192 0.000 0.971 54 D HN 0.600 nan 8.370 nan 0.000 0.453 55 H N -1.282 117.753 119.070 -0.059 0.000 2.357 55 H HA -0.029 4.527 4.556 0.001 0.000 0.301 55 H C 1.946 177.171 175.328 -0.172 0.000 1.082 55 H CA 1.273 57.283 56.048 -0.063 0.000 1.342 55 H CB -0.009 29.772 29.762 0.032 0.000 1.389 55 H HN 0.148 nan 8.280 nan 0.000 0.511 56 T N 0.910 115.316 114.554 -0.247 0.000 2.788 56 T HA -0.124 4.227 4.350 0.001 0.000 0.268 56 T C 1.750 176.399 174.700 -0.085 0.000 1.044 56 T CA 1.047 62.934 62.100 -0.354 0.000 1.139 56 T CB -0.099 68.312 68.868 -0.761 0.000 0.867 56 T HN 0.437 nan 8.240 nan 0.000 0.454 57 E N 1.201 121.344 120.200 -0.095 0.000 2.058 57 E HA -0.148 4.202 4.350 0.001 0.000 0.194 57 E C 2.324 178.956 176.600 0.053 0.000 0.997 57 E CA 1.034 57.429 56.400 -0.009 0.000 0.801 57 E CB -0.119 29.568 29.700 -0.021 0.000 0.746 57 E HN 0.466 nan 8.360 nan 0.000 0.450 58 K N 0.432 120.850 120.400 0.030 0.000 2.097 58 K HA -0.106 4.215 4.320 0.001 0.000 0.206 58 K C 2.203 178.817 176.600 0.023 0.000 1.049 58 K CA 0.871 57.171 56.287 0.021 0.000 0.933 58 K CB -0.019 32.474 32.500 -0.012 0.000 0.717 58 K HN -0.035 nan 8.250 nan 0.000 0.442 59 V N 0.627 120.555 119.914 0.023 0.000 2.261 59 V HA -0.231 3.889 4.120 0.001 0.000 0.246 59 V C 1.897 177.938 176.094 -0.090 0.000 1.047 59 V CA 1.786 64.064 62.300 -0.035 0.000 1.015 59 V CB -0.460 31.311 31.823 -0.086 0.000 0.642 59 V HN 0.195 nan 8.190 nan 0.000 0.446 60 F N 0.554 120.467 119.950 -0.062 0.000 2.325 60 F HA -0.084 4.443 4.527 0.000 0.000 0.299 60 F C 2.303 178.103 175.800 0.000 0.000 1.090 60 F CA 1.559 59.535 58.000 -0.039 0.000 1.392 60 F CB -0.492 38.459 39.000 -0.082 0.000 1.053 60 F HN 0.242 nan 8.300 nan 0.000 0.521 61 N N 0.929 119.714 118.700 0.141 0.000 2.084 61 N HA -0.204 4.536 4.740 0.001 0.000 0.190 61 N C 1.830 177.381 175.510 0.069 0.000 1.030 61 N CA 1.231 54.335 53.050 0.090 0.000 0.849 61 N CB -0.392 38.132 38.487 0.062 0.000 1.012 61 N HN 0.159 nan 8.380 nan 0.000 0.423 62 L N 0.590 121.843 121.223 0.050 0.000 2.012 62 L HA -0.054 4.286 4.340 0.001 0.000 0.210 62 L C 2.347 179.270 176.870 0.089 0.000 1.073 62 L CA 1.758 56.632 54.840 0.056 0.000 0.748 62 L CB -0.901 41.184 42.059 0.043 0.000 0.891 62 L HN 0.448 nan 8.230 nan 0.000 0.431 63 M N -1.776 117.860 119.600 0.059 0.000 2.108 63 M HA -0.262 4.219 4.480 0.001 0.000 0.261 63 M C 2.002 178.429 176.300 0.210 0.000 1.066 63 M CA 1.824 57.211 55.300 0.146 0.000 1.107 63 M CB -0.030 32.551 32.600 -0.033 0.000 1.356 63 M HN 0.296 nan 8.290 nan 0.000 0.406 64 M N -0.027 119.658 119.600 0.142 0.000 2.229 64 M HA -0.133 4.347 4.480 0.001 0.000 0.264 64 M C 1.817 178.166 176.300 0.082 0.000 1.063 64 M CA 1.354 56.723 55.300 0.115 0.000 1.114 64 M CB -1.406 31.251 32.600 0.094 0.000 1.387 64 M HN 0.243 nan 8.290 nan 0.000 0.420 65 E N 0.190 120.443 120.200 0.088 0.000 2.072 65 E HA -0.096 4.255 4.350 0.001 0.000 0.191 65 E C 2.336 178.996 176.600 0.101 0.000 0.985 65 E CA 1.066 57.511 56.400 0.075 0.000 0.801 65 E CB -0.427 29.312 29.700 0.066 0.000 0.750 65 E HN 0.308 nan 8.360 nan 0.000 0.452 66 V N 1.645 121.654 119.914 0.158 0.000 2.343 66 V HA -0.242 3.878 4.120 0.001 0.000 0.247 66 V C 2.454 178.709 176.094 0.269 0.000 1.051 66 V CA 1.784 64.221 62.300 0.228 0.000 1.036 66 V CB -0.856 31.149 31.823 0.304 0.000 0.654 66 V HN 0.238 nan 8.190 nan 0.000 0.451 67 A N -0.169 122.756 122.820 0.175 0.000 1.902 67 A HA -0.291 4.029 4.320 0.001 0.000 0.217 67 A C 2.025 179.591 177.584 -0.030 0.000 1.181 67 A CA 2.213 54.154 52.037 -0.160 0.000 0.623 67 A CB -0.684 18.043 19.000 -0.456 0.000 0.818 67 A HN 0.563 nan 8.150 nan 0.000 0.443 68 D N -1.107 119.285 120.400 -0.013 0.000 2.178 68 D HA -0.056 4.584 4.640 0.001 0.000 0.202 68 D C 2.159 178.484 176.300 0.043 0.000 0.974 68 D CA 0.853 54.854 54.000 0.001 0.000 0.841 68 D CB -0.012 40.789 40.800 0.001 0.000 0.953 68 D HN 0.363 nan 8.370 nan 0.000 0.478 69 R N 0.024 120.563 120.500 0.064 0.000 2.275 69 R HA 0.259 4.600 4.340 0.001 0.000 0.199 69 R C 0.644 176.988 176.300 0.073 0.000 0.989 69 R CA 0.028 56.165 56.100 0.062 0.000 1.016 69 R CB 0.196 30.533 30.300 0.062 0.000 0.918 69 R HN 0.056 nan 8.270 nan 0.000 0.473 70 A N 1.067 123.953 122.820 0.110 0.000 2.406 70 A HA 0.183 4.504 4.320 0.001 0.000 0.243 70 A C -0.053 177.559 177.584 0.046 0.000 1.082 70 A CA 0.347 52.448 52.037 0.107 0.000 0.786 70 A CB 0.470 19.581 19.000 0.184 0.000 1.029 70 A HN 0.049 nan 8.150 nan 0.000 0.495 71 T N 1.578 116.138 114.554 0.011 0.000 2.770 71 T HA 0.458 4.808 4.350 0.001 0.000 0.283 71 T C -0.715 173.948 174.700 -0.062 0.000 0.988 71 T CA 0.114 62.203 62.100 -0.019 0.000 0.957 71 T CB 0.755 69.614 68.868 -0.015 0.000 0.930 71 T HN 0.701 nan 8.240 nan 0.000 0.443 72 D N 1.365 121.710 120.400 -0.093 0.000 2.701 72 D HA -0.180 4.460 4.640 0.001 0.000 0.235 72 D C 0.682 176.843 176.300 -0.231 0.000 1.155 72 D CA 0.659 54.570 54.000 -0.149 0.000 0.649 72 D CB -1.563 39.176 40.800 -0.102 0.000 1.050 72 D HN 0.927 nan 8.370 nan 0.000 0.425 73 C N -2.682 116.417 119.300 -0.336 0.000 4.417 73 C HA -0.204 4.256 4.460 0.001 0.000 0.284 73 C C 0.765 175.702 174.990 -0.089 0.000 1.379 73 C CA 0.281 59.058 59.018 -0.402 0.000 1.918 73 C CB -2.255 25.113 27.740 -0.620 0.000 1.280 73 C HN 0.422 nan 8.230 nan 0.000 0.783 74 V N 2.811 122.689 119.914 -0.060 0.000 2.347 74 V HA 0.453 4.573 4.120 0.001 0.000 0.280 74 V C -1.298 174.804 176.094 0.013 0.000 1.021 74 V CA -1.002 61.269 62.300 -0.048 0.000 0.847 74 V CB 1.657 33.439 31.823 -0.068 0.000 0.990 74 V HN 0.178 nan 8.190 nan 0.000 0.444 75 P HA 0.247 nan 4.420 nan 0.000 0.274 75 P C -0.304 176.999 177.300 0.005 0.000 1.237 75 P CA -0.421 62.714 63.100 0.059 0.000 0.793 75 P CB 1.145 32.832 31.700 -0.022 0.000 0.977 76 L N 1.252 122.490 121.223 0.025 0.000 2.485 76 L HA 0.035 4.375 4.340 0.001 0.000 0.275 76 L C 2.094 178.952 176.870 -0.021 0.000 1.207 76 L CA -0.216 54.625 54.840 0.002 0.000 0.855 76 L CB 0.017 42.085 42.059 0.014 0.000 1.114 76 L HN 0.459 nan 8.230 nan 0.000 0.485 77 A N 1.970 124.772 122.820 -0.029 0.000 1.940 77 A HA -0.199 4.121 4.320 0.001 0.000 0.219 77 A C 2.306 179.869 177.584 -0.034 0.000 1.176 77 A CA 2.074 54.088 52.037 -0.040 0.000 0.631 77 A CB -0.649 18.329 19.000 -0.036 0.000 0.814 77 A HN 0.906 nan 8.150 nan 0.000 0.446 78 S N -0.021 115.667 115.700 -0.020 0.000 2.383 78 S HA -0.156 4.314 4.470 0.001 0.000 0.227 78 S C 1.431 176.024 174.600 -0.011 0.000 1.026 78 S CA 1.259 59.450 58.200 -0.014 0.000 0.981 78 S CB -0.441 62.755 63.200 -0.007 0.000 0.818 78 S HN 0.521 nan 8.310 nan 0.000 0.472 79 D N 2.413 122.811 120.400 -0.003 0.000 2.117 79 D HA 0.091 4.731 4.640 0.001 0.000 0.198 79 D C 2.294 178.585 176.300 -0.016 0.000 0.982 79 D CA 1.408 55.413 54.000 0.009 0.000 0.828 79 D CB -0.638 40.185 40.800 0.039 0.000 0.967 79 D HN 0.514 nan 8.370 nan 0.000 0.464 80 A N 1.003 123.792 122.820 -0.051 0.000 1.902 80 A HA -0.241 4.079 4.320 0.001 0.000 0.217 80 A C 2.025 179.558 177.584 -0.084 0.000 1.181 80 A CA 1.968 53.945 52.037 -0.101 0.000 0.623 80 A CB -0.875 18.045 19.000 -0.134 0.000 0.818 80 A HN 0.262 nan 8.150 nan 0.000 0.443 81 N N -0.541 118.125 118.700 -0.058 0.000 2.069 81 N HA -0.150 4.590 4.740 0.001 0.000 0.191 81 N C 1.676 177.170 175.510 -0.027 0.000 1.031 81 N CA 2.469 55.493 53.050 -0.044 0.000 0.852 81 N CB -0.501 37.966 38.487 -0.033 0.000 1.018 81 N HN 0.362 nan 8.380 nan 0.000 0.423 82 T N 0.569 115.113 114.554 -0.017 0.000 2.665 82 T HA -0.114 4.236 4.350 0.001 0.000 0.268 82 T C 1.782 176.487 174.700 0.007 0.000 1.035 82 T CA 1.372 63.467 62.100 -0.007 0.000 1.151 82 T CB -0.343 68.526 68.868 0.000 0.000 0.862 82 T HN 0.199 nan 8.240 nan 0.000 0.438 83 L N 0.561 121.802 121.223 0.029 0.000 2.141 83 L HA -0.038 4.302 4.340 0.001 0.000 0.209 83 L C 2.559 179.527 176.870 0.164 0.000 1.094 83 L CA 0.613 55.532 54.840 0.131 0.000 0.763 83 L CB -0.483 41.637 42.059 0.103 0.000 0.908 83 L HN 0.157 nan 8.230 nan 0.000 0.437 84 V N -1.040 118.885 119.914 0.018 0.000 2.453 84 V HA -0.184 3.936 4.120 0.001 0.000 0.247 84 V C 2.269 178.390 176.094 0.044 0.000 1.048 84 V CA 1.289 63.595 62.300 0.010 0.000 1.049 84 V CB -0.348 31.444 31.823 -0.051 0.000 0.672 84 V HN 0.440 nan 8.190 nan 0.000 0.457 85 Q N -0.992 118.819 119.800 0.018 0.000 2.424 85 Q HA 0.219 4.559 4.340 0.001 0.000 0.204 85 Q C 0.921 176.917 176.000 -0.007 0.000 0.933 85 Q CA 0.069 55.875 55.803 0.005 0.000 0.929 85 Q CB -0.018 28.715 28.738 -0.009 0.000 1.037 85 Q HN 0.537 nan 8.270 nan 0.000 0.511 86 M N 1.854 121.438 119.600 -0.027 0.000 2.261 86 M HA -0.100 4.380 4.480 0.001 0.000 0.350 86 M C 1.479 177.737 176.300 -0.070 0.000 1.343 86 M CA 0.416 55.653 55.300 -0.105 0.000 1.003 86 M CB 0.510 32.927 32.600 -0.305 0.000 1.848 86 M HN 0.051 nan 8.290 nan 0.000 0.456 87 K N 2.072 122.433 120.400 -0.065 0.000 2.103 87 K HA -0.239 4.082 4.320 0.001 0.000 0.207 87 K C 1.202 177.790 176.600 -0.020 0.000 1.048 87 K CA 1.648 57.917 56.287 -0.030 0.000 0.930 87 K CB -0.240 32.243 32.500 -0.029 0.000 0.716 87 K HN 0.614 nan 8.250 nan 0.000 0.444 88 Q N 0.503 120.261 119.800 -0.070 0.000 2.364 88 Q HA -0.071 4.270 4.340 0.001 0.000 0.209 88 Q C 0.811 176.888 176.000 0.129 0.000 0.977 88 Q CA 1.315 57.103 55.803 -0.024 0.000 0.885 88 Q CB -0.130 28.558 28.738 -0.082 0.000 0.941 88 Q HN 0.649 nan 8.270 nan 0.000 0.464 89 H N -1.279 117.803 119.070 0.019 0.000 2.542 89 H HA 0.168 4.724 4.556 0.000 0.000 0.283 89 H C 1.505 176.860 175.328 0.046 0.000 1.059 89 H CA 0.135 56.208 56.048 0.042 0.000 1.162 89 H CB 0.658 30.492 29.762 0.119 0.000 1.539 89 H HN 0.285 nan 8.280 nan 0.000 0.543 90 S N 0.581 116.364 115.700 0.139 0.000 2.383 90 S HA -0.213 4.257 4.470 0.001 0.000 0.229 90 S C 2.208 176.863 174.600 0.092 0.000 1.030 90 S CA 1.399 59.654 58.200 0.093 0.000 1.002 90 S CB -0.310 62.925 63.200 0.059 0.000 0.829 90 S HN 0.439 nan 8.310 nan 0.000 0.467 91 S N 1.147 116.912 115.700 0.108 0.000 2.562 91 S HA 0.301 4.771 4.470 0.001 0.000 0.221 91 S C 0.640 175.317 174.600 0.128 0.000 0.975 91 S CA -0.476 57.802 58.200 0.130 0.000 0.918 91 S CB -0.691 62.623 63.200 0.190 0.000 0.772 91 S HN 0.476 nan 8.310 nan 0.000 0.531 92 L N 2.706 123.974 121.223 0.076 0.000 2.436 92 L HA 0.389 4.729 4.340 0.001 0.000 0.265 92 L C 0.868 177.788 176.870 0.083 0.000 1.168 92 L CA -0.325 54.530 54.840 0.025 0.000 0.815 92 L CB 0.782 42.837 42.059 -0.005 0.000 1.109 92 L HN 0.332 nan 8.230 nan 0.000 0.462 93 T N -3.643 110.962 114.554 0.085 0.000 2.940 93 T HA 0.226 4.577 4.350 0.001 0.000 0.288 93 T C 1.005 175.788 174.700 0.139 0.000 1.045 93 T CA -0.075 62.077 62.100 0.086 0.000 1.018 93 T CB 1.623 70.531 68.868 0.066 0.000 1.151 93 T HN 0.732 nan 8.240 nan 0.000 0.529 94 T N -2.049 112.550 114.554 0.076 0.000 2.929 94 T HA 0.057 4.407 4.350 0.001 0.000 0.271 94 T C 2.225 177.005 174.700 0.133 0.000 1.085 94 T CA 1.249 63.397 62.100 0.081 0.000 1.125 94 T CB -1.151 67.700 68.868 -0.028 0.000 0.874 94 T HN 0.876 nan 8.240 nan 0.000 0.494 95 G N 1.620 110.472 108.800 0.087 0.000 2.432 95 G HA2 -0.217 3.743 3.960 0.001 0.000 0.219 95 G HA3 -0.217 3.743 3.960 0.001 0.000 0.219 95 G C 1.498 176.423 174.900 0.041 0.000 1.135 95 G CA 0.833 45.967 45.100 0.056 0.000 0.767 95 G HN 0.647 nan 8.290 nan 0.000 0.550 96 N N -0.028 118.701 118.700 0.049 0.000 2.142 96 N HA -0.040 4.700 4.740 0.001 0.000 0.186 96 N C 1.845 177.272 175.510 -0.139 0.000 1.023 96 N CA 1.116 54.128 53.050 -0.064 0.000 0.852 96 N CB -0.290 38.055 38.487 -0.237 0.000 0.998 96 N HN 0.366 nan 8.380 nan 0.000 0.424 97 F N 1.314 121.217 119.950 -0.078 0.000 2.146 97 F HA -0.093 4.435 4.527 0.001 0.000 0.298 97 F C 2.538 178.394 175.800 0.093 0.000 1.096 97 F CA 0.948 58.938 58.000 -0.015 0.000 1.275 97 F CB -0.298 38.694 39.000 -0.015 0.000 1.008 97 F HN 0.100 nan 8.300 nan 0.000 0.480 98 E N 1.068 121.398 120.200 0.218 0.000 2.097 98 E HA -0.282 4.068 4.350 0.001 0.000 0.196 98 E C 2.000 178.666 176.600 0.110 0.000 1.000 98 E CA 1.690 58.181 56.400 0.151 0.000 0.804 98 E CB -0.066 29.681 29.700 0.078 0.000 0.740 98 E HN 0.403 nan 8.360 nan 0.000 0.454 99 K N 0.140 120.520 120.400 -0.034 0.000 2.057 99 K HA -0.163 4.157 4.320 0.001 0.000 0.207 99 K C 2.257 178.888 176.600 0.051 0.000 1.049 99 K CA 1.155 57.304 56.287 -0.229 0.000 0.931 99 K CB -0.259 31.910 32.500 -0.552 0.000 0.714 99 K HN 0.116 nan 8.250 nan 0.000 0.440 100 L N 0.447 121.551 121.223 -0.197 0.000 2.042 100 L HA -0.136 4.204 4.340 0.001 0.000 0.210 100 L C 1.814 178.498 176.870 -0.311 0.000 1.076 100 L CA 1.744 56.202 54.840 -0.637 0.000 0.749 100 L CB -0.421 41.030 42.059 -1.013 0.000 0.893 100 L HN 0.057 nan 8.230 nan 0.000 0.432 101 F N -1.758 118.188 119.950 -0.008 0.000 2.259 101 F HA -0.096 4.431 4.527 0.001 0.000 0.298 101 F C 2.304 178.197 175.800 0.155 0.000 1.088 101 F CA 1.164 59.225 58.000 0.101 0.000 1.358 101 F CB -0.589 38.483 39.000 0.120 0.000 1.040 101 F HN -0.134 nan 8.300 nan 0.000 0.505 102 V N 0.017 120.113 119.914 0.303 0.000 2.295 102 V HA -0.334 3.787 4.120 0.001 0.000 0.246 102 V C 2.591 178.856 176.094 0.285 0.000 1.049 102 V CA 1.887 64.365 62.300 0.296 0.000 1.024 102 V CB -1.323 30.701 31.823 0.335 0.000 0.648 102 V HN 0.354 nan 8.190 nan 0.000 0.447 103 A N -0.351 122.672 122.820 0.337 0.000 1.902 103 A HA -0.217 4.104 4.320 0.001 0.000 0.217 103 A C 2.263 179.954 177.584 0.178 0.000 1.181 103 A CA 2.198 54.406 52.037 0.284 0.000 0.623 103 A CB -0.585 18.657 19.000 0.403 0.000 0.818 103 A HN 0.522 nan 8.150 nan 0.000 0.443 104 L N -0.273 121.005 121.223 0.091 0.000 2.017 104 L HA -0.135 4.205 4.340 0.001 0.000 0.208 104 L C 2.356 179.276 176.870 0.083 0.000 1.073 104 L CA 1.655 56.503 54.840 0.013 0.000 0.745 104 L CB -0.225 41.755 42.059 -0.131 0.000 0.894 104 L HN 0.196 nan 8.230 nan 0.000 0.432 105 V N 0.151 120.164 119.914 0.166 0.000 2.343 105 V HA -0.300 3.821 4.120 0.001 0.000 0.247 105 V C 2.504 178.682 176.094 0.141 0.000 1.051 105 V CA 2.142 64.552 62.300 0.184 0.000 1.036 105 V CB -0.636 31.338 31.823 0.251 0.000 0.654 105 V HN 0.594 nan 8.190 nan 0.000 0.451 106 E N -0.515 119.775 120.200 0.149 0.000 2.085 106 E HA -0.301 4.049 4.350 0.001 0.000 0.194 106 E C 2.202 178.860 176.600 0.097 0.000 0.994 106 E CA 1.862 58.331 56.400 0.116 0.000 0.801 106 E CB -0.317 29.453 29.700 0.116 0.000 0.743 106 E HN 0.715 nan 8.360 nan 0.000 0.453 107 Y N 0.758 121.058 120.300 0.001 0.000 2.128 107 Y HA -0.236 4.314 4.550 0.001 0.000 0.284 107 Y C 2.198 178.070 175.900 -0.045 0.000 1.154 107 Y CA 2.166 60.250 58.100 -0.027 0.000 1.149 107 Y CB -0.164 38.260 38.460 -0.060 0.000 0.976 107 Y HN 0.039 nan 8.280 nan 0.000 0.505 108 M N -0.250 119.323 119.600 -0.045 0.000 2.117 108 M HA -0.226 4.255 4.480 0.001 0.000 0.262 108 M C 2.267 178.585 176.300 0.029 0.000 1.065 108 M CA 1.787 56.996 55.300 -0.152 0.000 1.114 108 M CB -0.302 32.147 32.600 -0.251 0.000 1.361 108 M HN 0.207 nan 8.290 nan 0.000 0.408 109 R N -0.004 120.520 120.500 0.041 0.000 2.096 109 R HA -0.064 4.276 4.340 0.001 0.000 0.235 109 R C 2.173 178.482 176.300 0.014 0.000 1.127 109 R CA 1.470 57.606 56.100 0.061 0.000 0.968 109 R CB -0.459 29.884 30.300 0.071 0.000 0.861 109 R HN 0.359 nan 8.270 nan 0.000 0.440 110 A N 0.699 123.490 122.820 -0.048 0.000 2.119 110 A HA -0.009 4.311 4.320 0.001 0.000 0.216 110 A C 1.250 178.766 177.584 -0.113 0.000 1.152 110 A CA 0.224 52.215 52.037 -0.077 0.000 0.708 110 A CB -0.021 18.924 19.000 -0.090 0.000 0.805 110 A HN 0.215 nan 8.150 nan 0.000 0.460 111 S N -1.109 114.500 115.700 -0.152 0.000 2.593 111 S HA 0.386 4.856 4.470 0.001 0.000 0.269 111 S C 1.385 175.981 174.600 -0.007 0.000 1.334 111 S CA 0.055 58.183 58.200 -0.119 0.000 1.015 111 S CB 1.126 64.308 63.200 -0.031 0.000 0.912 111 S HN 0.461 nan 8.310 nan 0.000 0.541 112 G N 1.062 109.862 108.800 0.001 0.000 2.712 112 G HA2 0.060 4.020 3.960 0.001 0.000 0.212 112 G HA3 0.060 4.020 3.960 0.001 0.000 0.212 112 G C 0.463 175.359 174.900 -0.007 0.000 1.142 112 G CA 0.138 45.239 45.100 0.003 0.000 0.789 112 G HN 0.656 nan 8.290 nan 0.000 0.535 113 Q N 1.236 121.035 119.800 -0.003 0.000 2.259 113 Q HA 0.388 4.728 4.340 0.001 0.000 0.249 113 Q C 0.669 176.510 176.000 -0.265 0.000 0.914 113 Q CA -0.316 55.384 55.803 -0.171 0.000 0.904 113 Q CB 1.227 29.817 28.738 -0.246 0.000 1.213 113 Q HN 0.083 nan 8.270 nan 0.000 0.428 114 S N 3.933 119.458 115.700 -0.292 0.000 3.864 114 S HA 0.228 4.698 4.470 0.001 0.000 0.202 114 S C -0.364 174.161 174.600 -0.126 0.000 1.402 114 S CA -0.533 57.574 58.200 -0.155 0.000 1.072 114 S CB -0.989 62.154 63.200 -0.096 0.000 1.383 114 S HN 0.446 nan 8.310 nan 0.000 0.458 115 F N 1.534 121.521 119.950 0.062 0.000 2.450 115 F HA 0.226 4.753 4.527 0.001 0.000 0.339 115 F C 1.233 177.142 175.800 0.182 0.000 1.146 115 F CA -0.670 57.399 58.000 0.114 0.000 1.267 115 F CB 0.454 39.497 39.000 0.073 0.000 1.178 115 F HN 0.232 nan 8.300 nan 0.000 0.585 116 D N 0.876 121.583 120.400 0.512 0.000 2.631 116 D HA 0.043 4.683 4.640 0.001 0.000 0.227 116 D C 1.200 177.809 176.300 0.516 0.000 1.146 116 D CA 0.049 54.291 54.000 0.403 0.000 1.009 116 D CB 0.129 41.129 40.800 0.333 0.000 1.057 116 D HN 0.499 nan 8.370 nan 0.000 0.509 117 S N 2.072 118.026 115.700 0.424 0.000 2.382 117 S HA -0.275 4.195 4.470 0.001 0.000 0.228 117 S C 1.746 176.556 174.600 0.351 0.000 1.027 117 S CA 0.868 59.313 58.200 0.407 0.000 0.991 117 S CB -0.132 63.228 63.200 0.267 0.000 0.823 117 S HN 0.348 nan 8.310 nan 0.000 0.469 118 Q N 1.343 121.287 119.800 0.240 0.000 2.135 118 Q HA 0.005 4.345 4.340 0.001 0.000 0.204 118 Q C 2.528 178.603 176.000 0.126 0.000 0.981 118 Q CA 1.854 57.754 55.803 0.161 0.000 0.856 118 Q CB -0.483 28.318 28.738 0.105 0.000 0.902 118 Q HN 0.629 nan 8.270 nan 0.000 0.425 119 S N -0.756 115.010 115.700 0.110 0.000 2.383 119 S HA -0.141 4.329 4.470 0.001 0.000 0.227 119 S C 1.237 175.771 174.600 -0.109 0.000 1.026 119 S CA 1.002 59.142 58.200 -0.101 0.000 0.981 119 S CB -0.313 62.792 63.200 -0.158 0.000 0.818 119 S HN 0.482 nan 8.310 nan 0.000 0.472 120 W N 1.857 123.333 121.300 0.294 0.000 2.402 120 W HA -0.060 4.601 4.660 0.001 0.000 0.286 120 W C 2.183 178.902 176.519 0.333 0.000 1.221 120 W CA 0.825 58.419 57.345 0.415 0.000 1.257 120 W CB -0.495 29.196 29.460 0.384 0.000 1.120 120 W HN 0.352 nan 8.180 nan 0.000 0.551 121 D N 0.057 120.690 120.400 0.388 0.000 2.097 121 D HA -0.165 4.476 4.640 0.001 0.000 0.197 121 D C 2.086 178.450 176.300 0.106 0.000 0.984 121 D CA 1.512 55.660 54.000 0.247 0.000 0.826 121 D CB -0.086 40.828 40.800 0.190 0.000 0.973 121 D HN -0.039 nan 8.370 nan 0.000 0.460 122 R N -1.003 119.523 120.500 0.044 0.000 2.073 122 R HA -0.110 4.230 4.340 0.001 0.000 0.234 122 R C 2.404 178.644 176.300 -0.099 0.000 1.134 122 R CA 1.339 57.407 56.100 -0.053 0.000 0.952 122 R CB -0.628 29.610 30.300 -0.103 0.000 0.850 122 R HN 0.307 nan 8.270 nan 0.000 0.433 123 F N 0.656 120.440 119.950 -0.277 0.000 2.095 123 F HA -0.174 4.353 4.527 0.000 0.000 0.298 123 F C 2.180 177.751 175.800 -0.382 0.000 1.104 123 F CA 1.770 59.575 58.000 -0.325 0.000 1.232 123 F CB -0.475 38.349 39.000 -0.293 0.000 0.987 123 F HN 0.045 nan 8.300 nan 0.000 0.475 124 G N 0.071 108.571 108.800 -0.499 0.000 2.418 124 G HA2 -0.271 3.689 3.960 0.001 0.000 0.217 124 G HA3 -0.271 3.689 3.960 0.001 0.000 0.217 124 G C 1.647 176.216 174.900 -0.551 0.000 1.158 124 G CA 0.951 45.448 45.100 -1.005 0.000 0.771 124 G HN 0.335 nan 8.290 nan 0.000 0.545 125 K N 0.337 120.570 120.400 -0.278 0.000 2.057 125 K HA -0.049 4.271 4.320 0.001 0.000 0.206 125 K C 2.373 178.829 176.600 -0.240 0.000 1.050 125 K CA 1.173 57.346 56.287 -0.190 0.000 0.935 125 K CB -0.098 32.341 32.500 -0.101 0.000 0.715 125 K HN 0.140 nan 8.250 nan 0.000 0.439 126 N N 1.062 119.594 118.700 -0.282 0.000 2.244 126 N HA -0.144 4.597 4.740 0.001 0.000 0.183 126 N C 1.712 177.012 175.510 -0.350 0.000 1.016 126 N CA 0.761 53.649 53.050 -0.270 0.000 0.866 126 N CB -0.219 38.133 38.487 -0.224 0.000 0.980 126 N HN 0.053 nan 8.380 nan 0.000 0.430 127 L N 0.972 121.861 121.223 -0.557 0.000 2.017 127 L HA -0.056 4.284 4.340 0.001 0.000 0.208 127 L C 2.032 178.653 176.870 -0.416 0.000 1.073 127 L CA 1.200 55.695 54.840 -0.574 0.000 0.745 127 L CB -0.589 40.944 42.059 -0.878 0.000 0.894 127 L HN -0.123 nan 8.230 nan 0.000 0.432 128 V N -1.068 118.628 119.914 -0.363 0.000 2.287 128 V HA -0.308 3.813 4.120 0.001 0.000 0.248 128 V C 2.774 178.746 176.094 -0.205 0.000 1.053 128 V CA 1.902 64.054 62.300 -0.247 0.000 1.027 128 V CB -0.860 30.875 31.823 -0.147 0.000 0.646 128 V HN 0.653 nan 8.190 nan 0.000 0.447 129 S N -0.161 115.428 115.700 -0.185 0.000 2.370 129 S HA -0.232 4.238 4.470 0.001 0.000 0.226 129 S C 2.091 176.602 174.600 -0.149 0.000 1.033 129 S CA 1.854 59.968 58.200 -0.144 0.000 1.011 129 S CB -0.352 62.771 63.200 -0.128 0.000 0.852 129 S HN 0.631 nan 8.310 nan 0.000 0.457 130 A N 1.118 123.829 122.820 -0.182 0.000 1.930 130 A HA 0.128 4.449 4.320 0.001 0.000 0.217 130 A C 2.199 179.678 177.584 -0.175 0.000 1.175 130 A CA 1.254 53.192 52.037 -0.165 0.000 0.627 130 A CB -0.698 18.197 19.000 -0.174 0.000 0.815 130 A HN 0.577 nan 8.150 nan 0.000 0.443 131 L N -0.590 120.492 121.223 -0.235 0.000 2.046 131 L HA -0.178 4.162 4.340 0.001 0.000 0.208 131 L C 2.862 179.629 176.870 -0.173 0.000 1.077 131 L CA 1.508 56.196 54.840 -0.254 0.000 0.747 131 L CB -0.578 41.234 42.059 -0.412 0.000 0.896 131 L HN 0.301 nan 8.230 nan 0.000 0.432 132 S N -0.619 114.992 115.700 -0.149 0.000 2.359 132 S HA -0.185 4.286 4.470 0.001 0.000 0.224 132 S C 2.212 176.763 174.600 -0.082 0.000 1.035 132 S CA 1.646 59.786 58.200 -0.101 0.000 1.018 132 S CB -0.177 62.971 63.200 -0.086 0.000 0.876 132 S HN 0.343 nan 8.310 nan 0.000 0.448 133 S N 1.193 116.841 115.700 -0.087 0.000 2.419 133 S HA 0.007 4.477 4.470 0.001 0.000 0.233 133 S C 1.772 176.333 174.600 -0.066 0.000 1.016 133 S CA 0.897 59.054 58.200 -0.070 0.000 0.974 133 S CB -0.243 62.913 63.200 -0.073 0.000 0.786 133 S HN 0.584 nan 8.310 nan 0.000 0.492 134 A N 0.008 122.780 122.820 -0.080 0.000 2.278 134 A HA 0.527 4.847 4.320 0.001 0.000 0.212 134 A C 1.519 179.068 177.584 -0.059 0.000 1.213 134 A CA 0.673 52.668 52.037 -0.070 0.000 0.840 134 A CB -0.641 18.309 19.000 -0.083 0.000 0.866 134 A HN 0.776 nan 8.150 nan 0.000 0.489 135 G N -1.287 107.479 108.800 -0.057 0.000 2.176 135 G HA2 -0.253 3.707 3.960 0.001 0.000 0.232 135 G HA3 -0.253 3.707 3.960 0.001 0.000 0.232 135 G C 0.265 175.140 174.900 -0.041 0.000 0.986 135 G CA 0.185 45.260 45.100 -0.042 0.000 0.643 135 G HN 0.650 nan 8.290 nan 0.000 0.522 136 M N 1.463 121.026 119.600 -0.062 0.000 2.239 136 M HA 0.446 4.926 4.480 0.001 0.000 0.348 136 M C 0.974 177.252 176.300 -0.036 0.000 1.239 136 M CA 0.025 55.292 55.300 -0.055 0.000 1.114 136 M CB 0.327 32.862 32.600 -0.107 0.000 1.641 136 M HN 0.206 nan 8.290 nan 0.000 0.453 137 K N 0.000 120.394 120.400 -0.011 0.000 2.780 137 K HA 0.000 4.320 4.320 0.001 0.000 0.191 137 K CA 0.000 56.287 56.287 0.000 0.000 0.838 137 K CB 0.000 32.510 32.500 0.016 0.000 1.064 137 K HN 0.000 nan 8.250 nan 0.000 0.543