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 2qfk_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 3.949 3.960 -0.018 0.000 0.244 1 G C 0.000 175.024 174.900 0.207 0.000 0.946 1 G CA 0.000 45.186 45.100 0.144 0.000 0.502 2 F N 0.990 120.943 119.950 0.005 0.000 2.095 2 F HA 0.010 4.524 4.527 -0.021 0.000 0.298 2 F C 2.621 178.416 175.800 -0.008 0.000 1.104 2 F CA 2.554 60.504 58.000 -0.083 0.000 1.232 2 F CB 0.065 38.885 39.000 -0.301 0.000 0.987 2 F HN 0.408 nan 8.300 nan 0.000 0.475 3 K N 0.307 120.730 120.400 0.037 0.000 2.057 3 K HA -0.247 4.063 4.320 -0.018 0.000 0.207 3 K C 2.175 178.758 176.600 -0.029 0.000 1.049 3 K CA 1.697 57.958 56.287 -0.043 0.000 0.931 3 K CB -0.563 31.949 32.500 0.019 0.000 0.714 3 K HN 0.293 nan 8.250 nan 0.000 0.440 4 Q N 0.966 120.779 119.800 0.021 0.000 2.084 4 Q HA -0.155 4.174 4.340 -0.018 0.000 0.202 4 Q C 1.245 177.264 176.000 0.033 0.000 0.978 4 Q CA 2.179 57.994 55.803 0.020 0.000 0.844 4 Q CB -0.423 28.329 28.738 0.022 0.000 0.898 4 Q HN 0.360 nan 8.270 nan 0.000 0.426 5 D N -0.133 120.335 120.400 0.113 0.000 2.149 5 D HA -0.154 4.475 4.640 -0.018 0.000 0.198 5 D C 1.833 178.213 176.300 0.133 0.000 0.990 5 D CA 1.361 55.499 54.000 0.230 0.000 0.839 5 D CB -0.208 40.976 40.800 0.641 0.000 0.948 5 D HN 0.400 nan 8.370 nan 0.000 0.460 6 I N 1.008 121.609 120.570 0.050 0.000 2.208 6 I HA -0.278 3.882 4.170 -0.018 0.000 0.245 6 I C 2.464 178.577 176.117 -0.005 0.000 1.097 6 I CA 1.122 62.419 61.300 -0.006 0.000 1.363 6 I CB -0.233 37.694 38.000 -0.123 0.000 1.051 6 I HN -0.062 nan 8.210 nan 0.000 0.413 7 A N 0.335 123.150 122.820 -0.008 0.000 1.877 7 A HA -0.205 4.104 4.320 -0.018 0.000 0.216 7 A C 2.398 179.986 177.584 0.006 0.000 1.186 7 A CA 2.451 54.488 52.037 0.000 0.000 0.620 7 A CB -1.133 17.866 19.000 -0.002 0.000 0.822 7 A HN 0.375 nan 8.150 nan 0.000 0.443 8 T N 0.491 115.037 114.554 -0.013 0.000 2.652 8 T HA -0.163 4.177 4.350 -0.018 0.000 0.267 8 T C 1.809 176.496 174.700 -0.022 0.000 1.039 8 T CA 1.757 63.838 62.100 -0.031 0.000 1.153 8 T CB -0.471 68.312 68.868 -0.141 0.000 0.863 8 T HN 0.427 nan 8.240 nan 0.000 0.428 9 I N 0.498 120.998 120.570 -0.117 0.000 2.179 9 I HA -0.185 3.975 4.170 -0.018 0.000 0.242 9 I C 2.823 178.983 176.117 0.070 0.000 1.088 9 I CA 1.389 62.602 61.300 -0.145 0.000 1.357 9 I CB -0.351 37.534 38.000 -0.192 0.000 1.051 9 I HN 0.122 nan 8.210 nan 0.000 0.409 10 R N 0.632 121.159 120.500 0.045 0.000 2.105 10 R HA -0.139 4.190 4.340 -0.018 0.000 0.239 10 R C 2.393 178.736 176.300 0.071 0.000 1.135 10 R CA 1.417 57.552 56.100 0.058 0.000 0.967 10 R CB -0.747 29.575 30.300 0.036 0.000 0.861 10 R HN 0.494 nan 8.270 nan 0.000 0.442 11 G N 0.396 109.245 108.800 0.082 0.000 2.422 11 G HA2 -0.238 3.711 3.960 -0.018 0.000 0.218 11 G HA3 -0.238 3.711 3.960 -0.018 0.000 0.218 11 G C 0.578 175.531 174.900 0.088 0.000 1.146 11 G CA 0.828 45.974 45.100 0.077 0.000 0.769 11 G HN 0.218 nan 8.290 nan 0.000 0.547 12 D N -0.841 119.653 120.400 0.157 0.000 2.861 12 D HA 0.218 4.847 4.640 -0.018 0.000 0.357 12 D C 1.495 177.867 176.300 0.120 0.000 1.250 12 D CA -0.613 53.446 54.000 0.097 0.000 0.802 12 D CB 0.264 41.082 40.800 0.030 0.000 1.141 12 D HN -0.017 nan 8.370 nan 0.000 0.489 13 L N 1.228 122.503 121.223 0.088 0.000 2.012 13 L HA -0.047 4.282 4.340 -0.018 0.000 0.210 13 L C 2.265 179.115 176.870 -0.033 0.000 1.073 13 L CA 1.815 56.692 54.840 0.061 0.000 0.748 13 L CB -0.218 41.867 42.059 0.044 0.000 0.891 13 L HN 0.154 nan 8.230 nan 0.000 0.431 14 R N -1.508 118.957 120.500 -0.059 0.000 2.091 14 R HA -0.160 4.169 4.340 -0.018 0.000 0.238 14 R C 2.090 178.295 176.300 -0.159 0.000 1.136 14 R CA 2.102 58.135 56.100 -0.112 0.000 0.959 14 R CB -0.392 29.862 30.300 -0.077 0.000 0.856 14 R HN 0.432 nan 8.270 nan 0.000 0.437 15 T N -0.312 114.144 114.554 -0.162 0.000 2.737 15 T HA -0.137 4.203 4.350 -0.018 0.000 0.265 15 T C 1.405 175.924 174.700 -0.302 0.000 1.038 15 T CA 1.489 63.449 62.100 -0.234 0.000 1.144 15 T CB -0.383 68.306 68.868 -0.299 0.000 0.866 15 T HN 0.254 nan 8.240 nan 0.000 0.434 16 Y N 1.479 121.657 120.300 -0.202 0.000 2.242 16 Y HA 0.086 4.625 4.550 -0.018 0.000 0.291 16 Y C 2.713 178.201 175.900 -0.687 0.000 1.137 16 Y CA 0.434 58.333 58.100 -0.335 0.000 1.181 16 Y CB -0.897 37.424 38.460 -0.232 0.000 0.989 16 Y HN 0.192 nan 8.280 nan 0.000 0.527 17 A N -0.069 122.380 122.820 -0.619 0.000 1.877 17 A HA -0.257 4.052 4.320 -0.018 0.000 0.216 17 A C 2.120 179.228 177.584 -0.794 0.000 1.186 17 A CA 1.901 53.177 52.037 -1.268 0.000 0.620 17 A CB -0.708 17.857 19.000 -0.725 0.000 0.822 17 A HN 0.524 nan 8.150 nan 0.000 0.443 18 Q N -0.684 118.861 119.800 -0.425 0.000 2.046 18 Q HA -0.180 4.149 4.340 -0.018 0.000 0.200 18 Q C 1.657 177.605 176.000 -0.086 0.000 0.975 18 Q CA 1.460 57.159 55.803 -0.173 0.000 0.836 18 Q CB -0.239 28.487 28.738 -0.020 0.000 0.896 18 Q HN 0.579 nan 8.270 nan 0.000 0.428 19 D N 0.605 120.880 120.400 -0.207 0.000 2.104 19 D HA -0.138 4.491 4.640 -0.018 0.000 0.194 19 D C 1.778 177.873 176.300 -0.341 0.000 0.994 19 D CA 1.087 54.967 54.000 -0.200 0.000 0.830 19 D CB -0.098 40.575 40.800 -0.212 0.000 0.959 19 D HN 0.215 nan 8.370 nan 0.000 0.452 20 I N -0.342 119.879 120.570 -0.582 0.000 2.353 20 I HA -0.191 3.969 4.170 -0.018 0.000 0.248 20 I C 2.110 178.181 176.117 -0.077 0.000 1.119 20 I CA 0.407 61.404 61.300 -0.505 0.000 1.417 20 I CB -0.151 37.518 38.000 -0.551 0.000 1.078 20 I HN -0.083 nan 8.210 nan 0.000 0.421 21 F N 1.664 121.527 119.950 -0.145 0.000 2.134 21 F HA -0.181 4.332 4.527 -0.022 0.000 0.299 21 F C 2.196 178.080 175.800 0.141 0.000 1.097 21 F CA 1.623 59.677 58.000 0.091 0.000 1.264 21 F CB -0.195 38.820 39.000 0.025 0.000 1.001 21 F HN -0.124 nan 8.300 nan 0.000 0.479 22 L N -0.225 121.076 121.223 0.130 0.000 2.046 22 L HA -0.210 4.120 4.340 -0.018 0.000 0.208 22 L C 2.804 179.651 176.870 -0.037 0.000 1.077 22 L CA 1.142 55.995 54.840 0.021 0.000 0.747 22 L CB -1.257 40.838 42.059 0.060 0.000 0.896 22 L HN 0.233 nan 8.230 nan 0.000 0.432 23 A N 0.053 122.875 122.820 0.003 0.000 1.908 23 A HA -0.287 4.022 4.320 -0.018 0.000 0.218 23 A C 2.170 179.793 177.584 0.064 0.000 1.181 23 A CA 1.730 53.791 52.037 0.041 0.000 0.627 23 A CB -0.853 18.203 19.000 0.094 0.000 0.818 23 A HN 0.406 nan 8.150 nan 0.000 0.445 24 F N 0.838 120.727 119.950 -0.100 0.000 2.046 24 F HA -0.187 4.329 4.527 -0.018 0.000 0.297 24 F C 1.948 177.707 175.800 -0.068 0.000 1.123 24 F CA 1.842 59.804 58.000 -0.064 0.000 1.199 24 F CB -0.679 38.201 39.000 -0.200 0.000 0.972 24 F HN 0.149 nan 8.300 nan 0.000 0.474 25 L N 0.121 121.051 121.223 -0.488 0.000 2.083 25 L HA -0.244 4.086 4.340 -0.018 0.000 0.209 25 L C 2.138 178.846 176.870 -0.270 0.000 1.083 25 L CA 1.358 55.892 54.840 -0.511 0.000 0.752 25 L CB -0.861 40.959 42.059 -0.399 0.000 0.899 25 L HN 0.221 nan 8.230 nan 0.000 0.433 26 N N 0.053 118.643 118.700 -0.182 0.000 2.354 26 N HA -0.143 4.586 4.740 -0.018 0.000 0.179 26 N C 1.743 177.155 175.510 -0.164 0.000 1.021 26 N CA 0.877 53.847 53.050 -0.134 0.000 0.887 26 N CB 0.004 38.438 38.487 -0.089 0.000 0.974 26 N HN 0.332 nan 8.380 nan 0.000 0.437 27 K N -0.215 120.060 120.400 -0.209 0.000 2.167 27 K HA -0.042 4.267 4.320 -0.018 0.000 0.203 27 K C -0.297 175.933 176.600 -0.617 0.000 1.052 27 K CA 0.884 56.926 56.287 -0.409 0.000 0.956 27 K CB 0.182 32.401 32.500 -0.467 0.000 0.735 27 K HN 0.087 nan 8.250 nan 0.000 0.451 28 Y N 0.191 120.397 120.300 -0.157 0.000 2.748 28 Y HA 0.275 4.818 4.550 -0.012 0.000 0.359 28 Y C -2.108 173.669 175.900 -0.205 0.000 1.030 28 Y CA -2.542 55.460 58.100 -0.163 0.000 1.169 28 Y CB 1.399 39.754 38.460 -0.175 0.000 1.127 28 Y HN 0.103 nan 8.280 nan 0.000 0.644 29 P HA -0.171 nan 4.420 nan 0.000 0.218 29 P C 0.914 178.206 177.300 -0.013 0.000 1.146 29 P CA 1.561 64.633 63.100 -0.047 0.000 0.813 29 P CB 0.529 32.207 31.700 -0.037 0.000 0.778 30 D N -0.451 119.962 120.400 0.023 0.000 2.218 30 D HA -0.136 4.493 4.640 -0.018 0.000 0.204 30 D C 1.716 178.053 176.300 0.061 0.000 0.976 30 D CA 0.870 54.889 54.000 0.032 0.000 0.853 30 D CB -0.324 40.511 40.800 0.058 0.000 0.939 30 D HN 0.253 nan 8.370 nan 0.000 0.481 31 E N 0.405 120.652 120.200 0.079 0.000 2.338 31 E HA -0.119 4.220 4.350 -0.018 0.000 0.197 31 E C 1.937 178.755 176.600 0.363 0.000 1.007 31 E CA 0.092 56.633 56.400 0.233 0.000 0.849 31 E CB -0.114 29.496 29.700 -0.151 0.000 0.774 31 E HN 0.343 nan 8.360 nan 0.000 0.506 32 R N 1.623 122.231 120.500 0.179 0.000 2.193 32 R HA -0.142 4.187 4.340 -0.018 0.000 0.229 32 R C 2.084 178.552 176.300 0.281 0.000 1.110 32 R CA 1.200 57.478 56.100 0.296 0.000 0.988 32 R CB 0.031 30.417 30.300 0.142 0.000 0.871 32 R HN 0.027 nan 8.270 nan 0.000 0.458 33 R N -1.086 119.443 120.500 0.048 0.000 2.189 33 R HA -0.125 4.205 4.340 -0.018 0.000 0.223 33 R C 1.136 177.282 176.300 -0.256 0.000 1.092 33 R CA 1.456 57.473 56.100 -0.138 0.000 0.989 33 R CB -1.101 29.046 30.300 -0.255 0.000 0.876 33 R HN 0.297 nan 8.270 nan 0.000 0.457 34 Y N -0.090 120.142 120.300 -0.114 0.000 2.571 34 Y HA 0.142 4.686 4.550 -0.011 0.000 0.294 34 Y C 0.042 175.552 175.900 -0.650 0.000 1.141 34 Y CA 0.108 57.947 58.100 -0.434 0.000 1.308 34 Y CB 0.009 38.067 38.460 -0.670 0.000 1.002 34 Y HN -0.046 nan 8.280 nan 0.000 0.551 35 F N 0.671 120.667 119.950 0.076 0.000 2.453 35 F HA 0.298 4.816 4.527 -0.016 0.000 0.358 35 F C 1.137 176.827 175.800 -0.184 0.000 1.129 35 F CA -1.493 56.409 58.000 -0.162 0.000 1.200 35 F CB 0.445 39.329 39.000 -0.193 0.000 1.431 35 F HN -0.101 nan 8.300 nan 0.000 0.503 36 K N -0.298 120.072 120.400 -0.051 0.000 2.103 36 K HA -0.239 4.070 4.320 -0.018 0.000 0.207 36 K C 0.791 177.393 176.600 0.003 0.000 1.048 36 K CA 2.197 58.471 56.287 -0.023 0.000 0.930 36 K CB -0.320 32.154 32.500 -0.043 0.000 0.716 36 K HN 0.434 nan 8.250 nan 0.000 0.444 37 N N -0.121 118.546 118.700 -0.055 0.000 2.512 37 N HA -0.128 4.602 4.740 -0.018 0.000 0.183 37 N C 0.605 176.262 175.510 0.245 0.000 1.073 37 N CA 0.792 53.865 53.050 0.038 0.000 0.911 37 N CB -0.224 38.274 38.487 0.018 0.000 0.964 37 N HN 0.286 nan 8.380 nan 0.000 0.447 38 Y N 0.240 120.636 120.300 0.161 0.000 2.478 38 Y HA 0.341 4.881 4.550 -0.018 0.000 0.261 38 Y C 0.664 176.612 175.900 0.081 0.000 1.127 38 Y CA -1.413 56.768 58.100 0.136 0.000 1.288 38 Y CB -0.464 38.135 38.460 0.231 0.000 1.084 38 Y HN -0.160 nan 8.280 nan 0.000 0.530 39 V N 0.937 120.977 119.914 0.211 0.000 2.599 39 V HA 0.276 4.386 4.120 -0.018 0.000 0.300 39 V C 1.286 177.426 176.094 0.076 0.000 1.034 39 V CA 0.946 63.316 62.300 0.117 0.000 1.115 39 V CB 0.227 32.092 31.823 0.071 0.000 0.934 39 V HN 0.682 nan 8.190 nan 0.000 0.485 40 G N 3.691 112.519 108.800 0.047 0.000 2.176 40 G HA2 -0.203 3.746 3.960 -0.018 0.000 0.252 40 G HA3 -0.203 3.746 3.960 -0.018 0.000 0.252 40 G C -0.002 174.903 174.900 0.010 0.000 1.024 40 G CA -0.029 45.084 45.100 0.021 0.000 0.755 40 G HN 0.556 nan 8.290 nan 0.000 0.507 41 K N 0.762 121.165 120.400 0.005 0.000 2.345 41 K HA 0.587 4.896 4.320 -0.018 0.000 0.255 41 K C 0.617 177.175 176.600 -0.070 0.000 0.934 41 K CA -0.068 56.200 56.287 -0.032 0.000 0.801 41 K CB 1.904 34.381 32.500 -0.038 0.000 1.137 41 K HN 0.527 nan 8.250 nan 0.000 0.424 42 S N 0.978 116.630 115.700 -0.080 0.000 2.608 42 S HA 0.072 4.532 4.470 -0.018 0.000 0.261 42 S C 0.664 175.173 174.600 -0.151 0.000 1.314 42 S CA -0.167 57.977 58.200 -0.093 0.000 0.992 42 S CB 0.659 63.816 63.200 -0.073 0.000 0.935 42 S HN 0.441 nan 8.310 nan 0.000 0.564 43 D N 0.722 121.036 120.400 -0.142 0.000 2.126 43 D HA -0.159 4.471 4.640 -0.018 0.000 0.190 43 D C 1.862 178.039 176.300 -0.204 0.000 1.001 43 D CA 1.834 55.725 54.000 -0.181 0.000 0.841 43 D CB -0.466 40.271 40.800 -0.105 0.000 0.949 43 D HN 0.692 nan 8.370 nan 0.000 0.446 44 Q N 0.534 120.253 119.800 -0.134 0.000 2.224 44 Q HA -0.076 4.253 4.340 -0.018 0.000 0.203 44 Q C 1.726 177.648 176.000 -0.130 0.000 0.970 44 Q CA 1.107 56.842 55.803 -0.113 0.000 0.865 44 Q CB -0.009 28.687 28.738 -0.071 0.000 0.922 44 Q HN 0.375 nan 8.270 nan 0.000 0.445 45 E N -0.536 119.580 120.200 -0.140 0.000 2.106 45 E HA -0.136 4.203 4.350 -0.018 0.000 0.192 45 E C 1.835 178.317 176.600 -0.197 0.000 0.984 45 E CA 0.957 57.280 56.400 -0.128 0.000 0.806 45 E CB -0.067 29.574 29.700 -0.099 0.000 0.750 45 E HN 0.361 nan 8.360 nan 0.000 0.458 46 L N 1.164 122.166 121.223 -0.368 0.000 2.083 46 L HA -0.188 4.141 4.340 -0.018 0.000 0.209 46 L C 2.192 178.722 176.870 -0.567 0.000 1.083 46 L CA 0.901 55.322 54.840 -0.698 0.000 0.752 46 L CB -0.341 40.881 42.059 -1.395 0.000 0.899 46 L HN 0.028 nan 8.230 nan 0.000 0.433 47 K N -0.024 120.168 120.400 -0.347 0.000 2.360 47 K HA -0.092 4.217 4.320 -0.018 0.000 0.201 47 K C 1.961 178.557 176.600 -0.006 0.000 1.046 47 K CA 1.449 57.697 56.287 -0.067 0.000 0.945 47 K CB -0.364 32.110 32.500 -0.044 0.000 0.750 47 K HN 0.432 nan 8.250 nan 0.000 0.464 48 S N -0.288 115.387 115.700 -0.041 0.000 2.575 48 S HA 0.166 4.625 4.470 -0.018 0.000 0.215 48 S C 0.790 175.406 174.600 0.026 0.000 0.966 48 S CA -0.362 57.835 58.200 -0.005 0.000 0.911 48 S CB -0.134 63.055 63.200 -0.019 0.000 0.780 48 S HN 0.087 nan 8.310 nan 0.000 0.514 49 M N 1.591 121.222 119.600 0.052 0.000 2.129 49 M HA 0.516 4.986 4.480 -0.018 0.000 0.348 49 M C 1.245 177.636 176.300 0.151 0.000 1.116 49 M CA -0.432 54.931 55.300 0.105 0.000 1.022 49 M CB 1.705 34.387 32.600 0.138 0.000 1.599 49 M HN 0.231 nan 8.290 nan 0.000 0.449 50 A N 3.773 126.661 122.820 0.113 0.000 1.908 50 A HA -0.145 4.165 4.320 -0.018 0.000 0.218 50 A C 1.994 179.654 177.584 0.127 0.000 1.181 50 A CA 1.688 53.785 52.037 0.100 0.000 0.627 50 A CB -0.290 18.753 19.000 0.071 0.000 0.818 50 A HN 0.853 nan 8.150 nan 0.000 0.445 51 K N -1.838 118.660 120.400 0.163 0.000 2.148 51 K HA -0.087 4.222 4.320 -0.018 0.000 0.204 51 K C 1.731 178.491 176.600 0.266 0.000 1.050 51 K CA 1.292 57.693 56.287 0.189 0.000 0.942 51 K CB -0.285 32.329 32.500 0.190 0.000 0.724 51 K HN 0.536 nan 8.250 nan 0.000 0.446 52 F N 1.273 121.315 119.950 0.154 0.000 2.075 52 F HA -0.131 4.386 4.527 -0.017 0.000 0.297 52 F C 2.109 177.906 175.800 -0.004 0.000 1.113 52 F CA 1.898 59.933 58.000 0.058 0.000 1.218 52 F CB -0.687 38.232 39.000 -0.136 0.000 0.984 52 F HN -0.021 nan 8.300 nan 0.000 0.472 53 G N -0.816 107.988 108.800 0.007 0.000 2.402 53 G HA2 -0.310 3.639 3.960 -0.018 0.000 0.216 53 G HA3 -0.310 3.639 3.960 -0.018 0.000 0.216 53 G C 1.245 176.073 174.900 -0.121 0.000 1.162 53 G CA 1.013 46.048 45.100 -0.108 0.000 0.777 53 G HN 0.450 nan 8.290 nan 0.000 0.539 54 D N -0.455 119.931 120.400 -0.025 0.000 2.097 54 D HA -0.190 4.439 4.640 -0.018 0.000 0.195 54 D C 2.064 178.352 176.300 -0.020 0.000 0.989 54 D CA 1.386 55.383 54.000 -0.005 0.000 0.827 54 D CB -0.469 40.358 40.800 0.045 0.000 0.966 54 D HN 0.421 nan 8.370 nan 0.000 0.456 55 H N -0.614 118.400 119.070 -0.093 0.000 2.293 55 H HA -0.128 4.416 4.556 -0.021 0.000 0.300 55 H C 1.890 177.101 175.328 -0.195 0.000 1.082 55 H CA 2.474 58.463 56.048 -0.098 0.000 1.308 55 H CB -0.326 29.417 29.762 -0.033 0.000 1.375 55 H HN 0.332 nan 8.280 nan 0.000 0.495 56 T N -1.445 112.746 114.554 -0.605 0.000 2.867 56 T HA -0.126 4.214 4.350 -0.018 0.000 0.268 56 T C 1.901 176.439 174.700 -0.271 0.000 1.057 56 T CA 1.351 63.056 62.100 -0.659 0.000 1.136 56 T CB -0.241 68.121 68.868 -0.843 0.000 0.874 56 T HN 0.235 nan 8.240 nan 0.000 0.466 57 E N 1.754 121.821 120.200 -0.222 0.000 2.058 57 E HA -0.090 4.250 4.350 -0.018 0.000 0.194 57 E C 2.227 178.801 176.600 -0.044 0.000 0.997 57 E CA 1.420 57.763 56.400 -0.095 0.000 0.801 57 E CB -0.227 29.426 29.700 -0.077 0.000 0.746 57 E HN 0.606 nan 8.360 nan 0.000 0.450 58 K N -0.523 119.829 120.400 -0.080 0.000 2.057 58 K HA -0.082 4.228 4.320 -0.018 0.000 0.206 58 K C 2.140 178.706 176.600 -0.058 0.000 1.050 58 K CA 1.266 57.526 56.287 -0.046 0.000 0.935 58 K CB -0.131 32.353 32.500 -0.027 0.000 0.715 58 K HN 0.017 nan 8.250 nan 0.000 0.439 59 V N 0.807 120.631 119.914 -0.149 0.000 2.255 59 V HA -0.241 3.868 4.120 -0.018 0.000 0.247 59 V C 1.952 177.943 176.094 -0.172 0.000 1.051 59 V CA 1.830 64.023 62.300 -0.177 0.000 1.018 59 V CB -0.502 31.124 31.823 -0.329 0.000 0.641 59 V HN 0.190 nan 8.190 nan 0.000 0.445 60 F N 0.514 120.385 119.950 -0.132 0.000 2.325 60 F HA -0.070 4.451 4.527 -0.010 0.000 0.299 60 F C 2.306 178.091 175.800 -0.025 0.000 1.090 60 F CA 1.461 59.416 58.000 -0.076 0.000 1.392 60 F CB -0.502 38.429 39.000 -0.114 0.000 1.053 60 F HN 0.235 nan 8.300 nan 0.000 0.521 61 N N 1.056 119.818 118.700 0.103 0.000 2.043 61 N HA -0.210 4.519 4.740 -0.018 0.000 0.193 61 N C 1.818 177.361 175.510 0.055 0.000 1.037 61 N CA 1.390 54.480 53.050 0.066 0.000 0.851 61 N CB -0.450 38.061 38.487 0.039 0.000 1.027 61 N HN 0.182 nan 8.380 nan 0.000 0.422 62 L N 0.426 121.672 121.223 0.039 0.000 2.046 62 L HA 0.006 4.335 4.340 -0.018 0.000 0.208 62 L C 2.349 179.273 176.870 0.090 0.000 1.077 62 L CA 1.632 56.506 54.840 0.057 0.000 0.747 62 L CB -0.846 41.246 42.059 0.054 0.000 0.896 62 L HN 0.424 nan 8.230 nan 0.000 0.432 63 M N -1.733 117.901 119.600 0.057 0.000 2.108 63 M HA -0.261 4.208 4.480 -0.018 0.000 0.261 63 M C 2.011 178.431 176.300 0.200 0.000 1.066 63 M CA 1.810 57.198 55.300 0.148 0.000 1.107 63 M CB -0.027 32.560 32.600 -0.022 0.000 1.356 63 M HN 0.293 nan 8.290 nan 0.000 0.406 64 M N 0.085 119.762 119.600 0.129 0.000 2.175 64 M HA -0.144 4.325 4.480 -0.018 0.000 0.264 64 M C 1.830 178.171 176.300 0.068 0.000 1.063 64 M CA 1.435 56.795 55.300 0.100 0.000 1.119 64 M CB -1.423 31.225 32.600 0.080 0.000 1.377 64 M HN 0.273 nan 8.290 nan 0.000 0.415 65 E N 0.090 120.336 120.200 0.078 0.000 2.051 65 E HA -0.125 4.215 4.350 -0.018 0.000 0.192 65 E C 2.278 178.934 176.600 0.092 0.000 0.991 65 E CA 1.270 57.711 56.400 0.068 0.000 0.799 65 E CB -0.441 29.297 29.700 0.063 0.000 0.748 65 E HN 0.326 nan 8.360 nan 0.000 0.449 66 V N 1.741 121.746 119.914 0.150 0.000 2.358 66 V HA -0.228 3.881 4.120 -0.018 0.000 0.246 66 V C 2.494 178.737 176.094 0.249 0.000 1.047 66 V CA 1.703 64.134 62.300 0.218 0.000 1.035 66 V CB -0.852 31.150 31.823 0.299 0.000 0.658 66 V HN 0.248 nan 8.190 nan 0.000 0.452 67 A N 0.072 122.974 122.820 0.137 0.000 1.908 67 A HA -0.315 3.994 4.320 -0.018 0.000 0.218 67 A C 2.054 179.611 177.584 -0.045 0.000 1.181 67 A CA 2.319 54.232 52.037 -0.207 0.000 0.627 67 A CB -0.723 17.981 19.000 -0.493 0.000 0.818 67 A HN 0.569 nan 8.150 nan 0.000 0.445 68 D N -0.989 119.394 120.400 -0.028 0.000 2.178 68 D HA -0.082 4.547 4.640 -0.018 0.000 0.202 68 D C 2.122 178.444 176.300 0.037 0.000 0.974 68 D CA 0.963 54.957 54.000 -0.010 0.000 0.841 68 D CB -0.099 40.697 40.800 -0.008 0.000 0.953 68 D HN 0.394 nan 8.370 nan 0.000 0.478 69 R N -0.054 120.481 120.500 0.059 0.000 2.276 69 R HA 0.243 4.572 4.340 -0.018 0.000 0.203 69 R C 0.700 177.042 176.300 0.070 0.000 1.017 69 R CA 0.212 56.348 56.100 0.060 0.000 1.010 69 R CB 0.061 30.398 30.300 0.061 0.000 0.900 69 R HN 0.071 nan 8.270 nan 0.000 0.469 70 A N 1.062 123.946 122.820 0.106 0.000 2.466 70 A HA 0.145 4.454 4.320 -0.018 0.000 0.238 70 A C -0.066 177.545 177.584 0.045 0.000 1.074 70 A CA 0.369 52.469 52.037 0.106 0.000 0.774 70 A CB 0.437 19.547 19.000 0.183 0.000 1.015 70 A HN 0.057 nan 8.150 nan 0.000 0.498 71 T N 1.823 116.383 114.554 0.009 0.000 2.770 71 T HA 0.407 4.747 4.350 -0.018 0.000 0.283 71 T C -0.255 174.408 174.700 -0.063 0.000 0.988 71 T CA 0.203 62.292 62.100 -0.020 0.000 0.957 71 T CB 0.740 69.598 68.868 -0.017 0.000 0.930 71 T HN 0.768 nan 8.240 nan 0.000 0.443 72 D N 1.564 121.910 120.400 -0.090 0.000 2.708 72 D HA -0.205 4.425 4.640 -0.018 0.000 0.236 72 D C 0.590 176.752 176.300 -0.230 0.000 1.146 72 D CA 0.650 54.562 54.000 -0.146 0.000 0.662 72 D CB -1.297 39.443 40.800 -0.101 0.000 1.059 72 D HN 0.967 nan 8.370 nan 0.000 0.428 73 C N -2.549 116.549 119.300 -0.336 0.000 4.392 73 C HA -0.216 4.233 4.460 -0.018 0.000 0.280 73 C C 0.784 175.714 174.990 -0.101 0.000 1.381 73 C CA 0.354 59.130 59.018 -0.404 0.000 1.871 73 C CB -2.311 25.054 27.740 -0.625 0.000 1.323 73 C HN 0.410 nan 8.230 nan 0.000 0.772 74 V N 2.749 122.622 119.914 -0.068 0.000 2.357 74 V HA 0.434 4.544 4.120 -0.018 0.000 0.284 74 V C -1.356 174.738 176.094 -0.000 0.000 1.018 74 V CA -1.054 61.211 62.300 -0.060 0.000 0.841 74 V CB 1.589 33.367 31.823 -0.076 0.000 0.991 74 V HN 0.159 nan 8.190 nan 0.000 0.437 75 P HA 0.197 nan 4.420 nan 0.000 0.272 75 P C -0.232 177.066 177.300 -0.002 0.000 1.223 75 P CA -0.335 62.792 63.100 0.045 0.000 0.784 75 P CB 1.030 32.700 31.700 -0.049 0.000 0.923 76 L N 1.388 122.624 121.223 0.022 0.000 2.485 76 L HA 0.007 4.336 4.340 -0.018 0.000 0.275 76 L C 2.062 178.919 176.870 -0.023 0.000 1.207 76 L CA -0.156 54.684 54.840 0.000 0.000 0.855 76 L CB -0.051 42.016 42.059 0.014 0.000 1.114 76 L HN 0.452 nan 8.230 nan 0.000 0.485 77 A N 1.891 124.693 122.820 -0.030 0.000 1.972 77 A HA -0.183 4.127 4.320 -0.018 0.000 0.219 77 A C 2.315 179.880 177.584 -0.033 0.000 1.169 77 A CA 1.890 53.903 52.037 -0.041 0.000 0.635 77 A CB -0.603 18.374 19.000 -0.038 0.000 0.810 77 A HN 0.905 nan 8.150 nan 0.000 0.446 78 S N -0.173 115.516 115.700 -0.018 0.000 2.402 78 S HA -0.149 4.310 4.470 -0.018 0.000 0.229 78 S C 1.380 175.978 174.600 -0.004 0.000 1.021 78 S CA 1.286 59.480 58.200 -0.010 0.000 0.974 78 S CB -0.374 62.825 63.200 -0.002 0.000 0.800 78 S HN 0.504 nan 8.310 nan 0.000 0.484 79 D N 2.303 122.704 120.400 0.002 0.000 2.123 79 D HA 0.143 4.772 4.640 -0.018 0.000 0.200 79 D C 2.311 178.607 176.300 -0.006 0.000 0.976 79 D CA 1.312 55.322 54.000 0.016 0.000 0.831 79 D CB -0.646 40.181 40.800 0.045 0.000 0.974 79 D HN 0.521 nan 8.370 nan 0.000 0.469 80 A N 1.419 124.212 122.820 -0.045 0.000 1.908 80 A HA -0.233 4.076 4.320 -0.018 0.000 0.218 80 A C 1.962 179.504 177.584 -0.070 0.000 1.181 80 A CA 1.514 53.494 52.037 -0.095 0.000 0.627 80 A CB -0.537 18.387 19.000 -0.127 0.000 0.818 80 A HN 0.133 nan 8.150 nan 0.000 0.445 81 N N -0.001 118.673 118.700 -0.043 0.000 2.061 81 N HA -0.130 4.599 4.740 -0.018 0.000 0.193 81 N C 1.723 177.229 175.510 -0.007 0.000 1.030 81 N CA 2.079 55.114 53.050 -0.027 0.000 0.856 81 N CB -1.170 37.306 38.487 -0.018 0.000 1.023 81 N HN 0.492 nan 8.380 nan 0.000 0.424 82 T N 1.872 116.428 114.554 0.004 0.000 2.720 82 T HA -0.037 4.303 4.350 -0.018 0.000 0.268 82 T C 2.087 176.813 174.700 0.042 0.000 1.037 82 T CA 0.756 62.867 62.100 0.019 0.000 1.144 82 T CB -0.269 68.614 68.868 0.026 0.000 0.864 82 T HN 0.150 nan 8.240 nan 0.000 0.444 83 L N 0.547 121.807 121.223 0.061 0.000 2.056 83 L HA -0.064 4.266 4.340 -0.018 0.000 0.207 83 L C 2.647 179.630 176.870 0.188 0.000 1.078 83 L CA 0.832 55.771 54.840 0.165 0.000 0.749 83 L CB -0.613 41.496 42.059 0.083 0.000 0.901 83 L HN 0.159 nan 8.230 nan 0.000 0.433 84 V N -0.919 119.019 119.914 0.039 0.000 2.307 84 V HA -0.237 3.872 4.120 -0.018 0.000 0.245 84 V C 2.429 178.560 176.094 0.062 0.000 1.045 84 V CA 1.368 63.687 62.300 0.031 0.000 1.024 84 V CB -0.511 31.295 31.823 -0.029 0.000 0.651 84 V HN 0.441 nan 8.190 nan 0.000 0.449 85 Q N -0.730 119.092 119.800 0.036 0.000 2.297 85 Q HA 0.101 4.430 4.340 -0.018 0.000 0.204 85 Q C 1.070 177.080 176.000 0.016 0.000 0.962 85 Q CA 0.413 56.230 55.803 0.022 0.000 0.879 85 Q CB -0.412 28.331 28.738 0.008 0.000 0.947 85 Q HN 0.562 nan 8.270 nan 0.000 0.462 86 M N 1.517 121.120 119.600 0.006 0.000 2.290 86 M HA -0.076 4.394 4.480 -0.018 0.000 0.356 86 M C 1.263 177.540 176.300 -0.038 0.000 1.448 86 M CA 0.154 55.413 55.300 -0.068 0.000 0.993 86 M CB 0.490 32.940 32.600 -0.250 0.000 1.934 86 M HN -0.193 nan 8.290 nan 0.000 0.461 87 K N 2.566 122.945 120.400 -0.035 0.000 2.103 87 K HA -0.184 4.125 4.320 -0.018 0.000 0.207 87 K C 1.589 178.189 176.600 0.000 0.000 1.048 87 K CA 1.757 58.039 56.287 -0.008 0.000 0.930 87 K CB -0.281 32.214 32.500 -0.009 0.000 0.716 87 K HN 0.665 nan 8.250 nan 0.000 0.444 88 Q N -0.364 119.408 119.800 -0.048 0.000 2.364 88 Q HA -0.090 4.239 4.340 -0.018 0.000 0.209 88 Q C 1.037 177.115 176.000 0.130 0.000 0.977 88 Q CA 1.164 56.959 55.803 -0.012 0.000 0.885 88 Q CB -0.192 28.512 28.738 -0.058 0.000 0.941 88 Q HN 0.608 nan 8.270 nan 0.000 0.464 89 H N -1.442 117.657 119.070 0.048 0.000 2.594 89 H HA 0.157 4.691 4.556 -0.038 0.000 0.279 89 H C 1.641 177.002 175.328 0.055 0.000 1.042 89 H CA 0.201 56.288 56.048 0.066 0.000 1.177 89 H CB 0.660 30.510 29.762 0.147 0.000 1.524 89 H HN 0.287 nan 8.280 nan 0.000 0.537 90 S N 0.626 116.414 115.700 0.147 0.000 2.419 90 S HA -0.192 4.268 4.470 -0.018 0.000 0.235 90 S C 2.144 176.795 174.600 0.086 0.000 1.019 90 S CA 1.359 59.616 58.200 0.095 0.000 0.982 90 S CB -0.232 63.005 63.200 0.061 0.000 0.789 90 S HN 0.405 nan 8.310 nan 0.000 0.490 91 S N 0.730 116.487 115.700 0.094 0.000 2.575 91 S HA 0.355 4.814 4.470 -0.018 0.000 0.215 91 S C 0.522 175.180 174.600 0.097 0.000 0.966 91 S CA -0.694 57.566 58.200 0.101 0.000 0.911 91 S CB -0.615 62.666 63.200 0.135 0.000 0.780 91 S HN 0.501 nan 8.310 nan 0.000 0.514 92 L N 2.385 123.643 121.223 0.058 0.000 2.439 92 L HA 0.504 4.833 4.340 -0.018 0.000 0.261 92 L C 0.825 177.736 176.870 0.068 0.000 1.153 92 L CA -0.531 54.312 54.840 0.006 0.000 0.808 92 L CB 1.052 43.088 42.059 -0.040 0.000 1.126 92 L HN 0.290 nan 8.230 nan 0.000 0.460 93 T N -4.308 110.288 114.554 0.071 0.000 2.883 93 T HA 0.239 4.579 4.350 -0.018 0.000 0.284 93 T C 0.914 175.695 174.700 0.135 0.000 1.041 93 T CA -0.007 62.140 62.100 0.078 0.000 1.007 93 T CB 1.488 70.391 68.868 0.058 0.000 1.220 93 T HN 0.721 nan 8.240 nan 0.000 0.552 94 T N -2.379 112.219 114.554 0.074 0.000 2.962 94 T HA 0.102 4.441 4.350 -0.018 0.000 0.270 94 T C 2.240 177.014 174.700 0.123 0.000 1.088 94 T CA 1.227 63.374 62.100 0.078 0.000 1.127 94 T CB -1.161 67.691 68.868 -0.026 0.000 0.883 94 T HN 0.858 nan 8.240 nan 0.000 0.493 95 G N 1.750 110.597 108.800 0.078 0.000 2.422 95 G HA2 -0.236 3.714 3.960 -0.018 0.000 0.218 95 G HA3 -0.236 3.714 3.960 -0.018 0.000 0.218 95 G C 1.490 176.410 174.900 0.033 0.000 1.146 95 G CA 0.892 46.021 45.100 0.049 0.000 0.769 95 G HN 0.638 nan 8.290 nan 0.000 0.547 96 N N 0.191 118.913 118.700 0.037 0.000 2.069 96 N HA -0.104 4.626 4.740 -0.018 0.000 0.191 96 N C 1.878 177.301 175.510 -0.144 0.000 1.031 96 N CA 1.475 54.486 53.050 -0.065 0.000 0.852 96 N CB -0.357 37.988 38.487 -0.236 0.000 1.018 96 N HN 0.375 nan 8.380 nan 0.000 0.423 97 F N 0.820 120.713 119.950 -0.094 0.000 2.146 97 F HA -0.099 4.432 4.527 0.006 0.000 0.298 97 F C 2.548 178.377 175.800 0.050 0.000 1.096 97 F CA 0.944 58.915 58.000 -0.050 0.000 1.275 97 F CB -0.305 38.679 39.000 -0.027 0.000 1.008 97 F HN 0.010 nan 8.300 nan 0.000 0.480 98 E N 1.050 121.366 120.200 0.193 0.000 2.070 98 E HA -0.226 4.113 4.350 -0.018 0.000 0.197 98 E C 1.930 178.576 176.600 0.076 0.000 1.004 98 E CA 1.758 58.237 56.400 0.132 0.000 0.805 98 E CB -0.176 29.563 29.700 0.065 0.000 0.744 98 E HN 0.265 nan 8.360 nan 0.000 0.451 99 K N -0.356 120.002 120.400 -0.071 0.000 2.057 99 K HA -0.125 4.184 4.320 -0.018 0.000 0.206 99 K C 2.140 178.706 176.600 -0.057 0.000 1.050 99 K CA 1.122 57.242 56.287 -0.278 0.000 0.935 99 K CB -0.326 31.758 32.500 -0.694 0.000 0.715 99 K HN 0.137 nan 8.250 nan 0.000 0.439 100 L N 0.663 121.691 121.223 -0.326 0.000 2.013 100 L HA -0.175 4.155 4.340 -0.018 0.000 0.212 100 L C 1.862 178.489 176.870 -0.406 0.000 1.073 100 L CA 1.799 56.164 54.840 -0.791 0.000 0.753 100 L CB -0.540 40.822 42.059 -1.161 0.000 0.890 100 L HN 0.045 nan 8.230 nan 0.000 0.432 101 F N -1.446 118.470 119.950 -0.056 0.000 2.234 101 F HA -0.133 4.380 4.527 -0.023 0.000 0.299 101 F C 2.358 178.235 175.800 0.128 0.000 1.087 101 F CA 1.340 59.383 58.000 0.071 0.000 1.340 101 F CB -0.813 38.247 39.000 0.099 0.000 1.031 101 F HN -0.104 nan 8.300 nan 0.000 0.500 102 V N -0.031 120.046 119.914 0.271 0.000 2.295 102 V HA -0.333 3.777 4.120 -0.018 0.000 0.246 102 V C 2.580 178.835 176.094 0.267 0.000 1.049 102 V CA 1.892 64.356 62.300 0.273 0.000 1.024 102 V CB -1.335 30.675 31.823 0.312 0.000 0.648 102 V HN 0.361 nan 8.190 nan 0.000 0.447 103 A N -0.460 122.545 122.820 0.309 0.000 1.933 103 A HA -0.181 4.128 4.320 -0.018 0.000 0.218 103 A C 2.240 179.919 177.584 0.158 0.000 1.175 103 A CA 2.036 54.231 52.037 0.263 0.000 0.628 103 A CB -0.527 18.698 19.000 0.376 0.000 0.814 103 A HN 0.516 nan 8.150 nan 0.000 0.444 104 L N -0.261 121.004 121.223 0.070 0.000 2.017 104 L HA -0.133 4.197 4.340 -0.018 0.000 0.208 104 L C 2.353 179.271 176.870 0.081 0.000 1.073 104 L CA 1.656 56.498 54.840 0.004 0.000 0.745 104 L CB -0.229 41.756 42.059 -0.123 0.000 0.894 104 L HN 0.186 nan 8.230 nan 0.000 0.432 105 V N 0.138 120.149 119.914 0.162 0.000 2.343 105 V HA -0.300 3.809 4.120 -0.018 0.000 0.247 105 V C 2.503 178.679 176.094 0.136 0.000 1.051 105 V CA 2.128 64.534 62.300 0.177 0.000 1.036 105 V CB -0.647 31.321 31.823 0.241 0.000 0.654 105 V HN 0.602 nan 8.190 nan 0.000 0.451 106 E N -0.475 119.813 120.200 0.147 0.000 2.077 106 E HA -0.300 4.039 4.350 -0.018 0.000 0.193 106 E C 2.208 178.872 176.600 0.106 0.000 0.989 106 E CA 1.863 58.334 56.400 0.119 0.000 0.800 106 E CB -0.334 29.437 29.700 0.118 0.000 0.746 106 E HN 0.707 nan 8.360 nan 0.000 0.452 107 Y N 0.852 121.153 120.300 0.001 0.000 2.128 107 Y HA -0.253 4.287 4.550 -0.016 0.000 0.284 107 Y C 2.223 178.101 175.900 -0.037 0.000 1.154 107 Y CA 2.270 60.357 58.100 -0.022 0.000 1.149 107 Y CB -0.206 38.222 38.460 -0.053 0.000 0.976 107 Y HN 0.040 nan 8.280 nan 0.000 0.505 108 M N -0.170 119.416 119.600 -0.024 0.000 2.108 108 M HA -0.248 4.221 4.480 -0.018 0.000 0.261 108 M C 2.262 178.579 176.300 0.027 0.000 1.066 108 M CA 1.894 57.099 55.300 -0.158 0.000 1.107 108 M CB -0.342 32.083 32.600 -0.291 0.000 1.356 108 M HN 0.224 nan 8.290 nan 0.000 0.406 109 R N -0.024 120.500 120.500 0.040 0.000 2.096 109 R HA -0.059 4.271 4.340 -0.018 0.000 0.235 109 R C 2.210 178.519 176.300 0.015 0.000 1.127 109 R CA 1.415 57.552 56.100 0.061 0.000 0.968 109 R CB -0.434 29.909 30.300 0.071 0.000 0.861 109 R HN 0.365 nan 8.270 nan 0.000 0.440 110 A N 0.674 123.468 122.820 -0.044 0.000 2.119 110 A HA -0.010 4.299 4.320 -0.018 0.000 0.216 110 A C 1.233 178.750 177.584 -0.112 0.000 1.152 110 A CA 0.236 52.230 52.037 -0.072 0.000 0.708 110 A CB -0.021 18.930 19.000 -0.081 0.000 0.805 110 A HN 0.223 nan 8.150 nan 0.000 0.460 111 S N -0.999 114.606 115.700 -0.159 0.000 2.593 111 S HA 0.378 4.838 4.470 -0.018 0.000 0.269 111 S C 1.473 176.062 174.600 -0.018 0.000 1.334 111 S CA 0.043 58.163 58.200 -0.133 0.000 1.015 111 S CB 1.140 64.298 63.200 -0.070 0.000 0.912 111 S HN 0.473 nan 8.310 nan 0.000 0.541 112 G N 1.849 110.640 108.800 -0.014 0.000 2.484 112 G HA2 0.010 3.959 3.960 -0.018 0.000 0.218 112 G HA3 0.010 3.959 3.960 -0.018 0.000 0.218 112 G C 0.327 175.216 174.900 -0.017 0.000 1.130 112 G CA 0.362 45.456 45.100 -0.008 0.000 0.784 112 G HN 0.671 nan 8.290 nan 0.000 0.543 113 Q N 0.576 120.361 119.800 -0.025 0.000 2.373 113 Q HA 0.367 4.697 4.340 -0.018 0.000 0.255 113 Q C 0.775 176.649 176.000 -0.209 0.000 0.980 113 Q CA 0.034 55.727 55.803 -0.184 0.000 0.882 113 Q CB 1.279 29.776 28.738 -0.402 0.000 1.249 113 Q HN 0.215 nan 8.270 nan 0.000 0.438 114 S N 1.462 117.017 115.700 -0.241 0.000 3.811 114 S HA 0.225 4.685 4.470 -0.018 0.000 0.205 114 S C -0.461 174.084 174.600 -0.093 0.000 1.445 114 S CA -0.498 57.635 58.200 -0.111 0.000 1.097 114 S CB -0.718 62.437 63.200 -0.075 0.000 1.350 114 S HN 0.321 nan 8.310 nan 0.000 0.471 115 F N 1.807 121.791 119.950 0.057 0.000 2.459 115 F HA 0.237 4.755 4.527 -0.016 0.000 0.346 115 F C 1.153 177.060 175.800 0.178 0.000 1.128 115 F CA -0.785 57.279 58.000 0.106 0.000 1.268 115 F CB 0.388 39.423 39.000 0.060 0.000 1.161 115 F HN 0.256 nan 8.300 nan 0.000 0.583 116 D N 1.026 121.728 120.400 0.503 0.000 2.558 116 D HA 0.044 4.673 4.640 -0.018 0.000 0.221 116 D C 1.211 177.816 176.300 0.508 0.000 1.143 116 D CA 0.110 54.351 54.000 0.402 0.000 1.010 116 D CB 0.144 41.145 40.800 0.335 0.000 1.068 116 D HN 0.499 nan 8.370 nan 0.000 0.511 117 S N 2.336 118.279 115.700 0.404 0.000 2.382 117 S HA -0.268 4.191 4.470 -0.018 0.000 0.228 117 S C 1.714 176.512 174.600 0.331 0.000 1.027 117 S CA 0.824 59.255 58.200 0.385 0.000 0.991 117 S CB -0.125 63.226 63.200 0.251 0.000 0.823 117 S HN 0.343 nan 8.310 nan 0.000 0.469 118 Q N 1.424 121.359 119.800 0.225 0.000 2.124 118 Q HA 0.042 4.371 4.340 -0.018 0.000 0.202 118 Q C 2.515 178.579 176.000 0.108 0.000 0.977 118 Q CA 1.763 57.654 55.803 0.147 0.000 0.850 118 Q CB -0.526 28.269 28.738 0.095 0.000 0.901 118 Q HN 0.617 nan 8.270 nan 0.000 0.429 119 S N -0.769 114.986 115.700 0.092 0.000 2.383 119 S HA -0.133 4.326 4.470 -0.018 0.000 0.227 119 S C 1.228 175.735 174.600 -0.155 0.000 1.026 119 S CA 0.936 59.062 58.200 -0.124 0.000 0.981 119 S CB -0.301 62.779 63.200 -0.199 0.000 0.818 119 S HN 0.483 nan 8.310 nan 0.000 0.472 120 W N 1.881 123.329 121.300 0.246 0.000 2.388 120 W HA -0.048 4.599 4.660 -0.022 0.000 0.294 120 W C 2.208 178.896 176.519 0.281 0.000 1.212 120 W CA 0.763 58.327 57.345 0.365 0.000 1.271 120 W CB -0.499 29.171 29.460 0.350 0.000 1.126 120 W HN 0.309 nan 8.180 nan 0.000 0.535 121 D N 0.263 120.877 120.400 0.357 0.000 2.097 121 D HA -0.177 4.452 4.640 -0.018 0.000 0.195 121 D C 1.998 178.350 176.300 0.086 0.000 0.989 121 D CA 1.612 55.746 54.000 0.222 0.000 0.827 121 D CB -0.079 40.822 40.800 0.169 0.000 0.966 121 D HN 0.017 nan 8.370 nan 0.000 0.456 122 R N -1.046 119.467 120.500 0.022 0.000 2.081 122 R HA -0.095 4.234 4.340 -0.018 0.000 0.235 122 R C 2.341 178.568 176.300 -0.121 0.000 1.131 122 R CA 1.259 57.317 56.100 -0.071 0.000 0.960 122 R CB -0.607 29.623 30.300 -0.118 0.000 0.856 122 R HN 0.257 nan 8.270 nan 0.000 0.436 123 F N 1.068 120.839 119.950 -0.297 0.000 2.102 123 F HA -0.086 4.435 4.527 -0.010 0.000 0.298 123 F C 2.183 177.730 175.800 -0.421 0.000 1.105 123 F CA 1.754 59.536 58.000 -0.362 0.000 1.239 123 F CB -0.807 37.974 39.000 -0.364 0.000 0.991 123 F HN 0.003 nan 8.300 nan 0.000 0.474 124 G N 0.263 108.736 108.800 -0.546 0.000 2.446 124 G HA2 -0.287 3.663 3.960 -0.018 0.000 0.217 124 G HA3 -0.287 3.663 3.960 -0.018 0.000 0.217 124 G C 1.773 176.354 174.900 -0.532 0.000 1.168 124 G CA 1.003 45.522 45.100 -0.968 0.000 0.771 124 G HN 0.370 nan 8.290 nan 0.000 0.551 125 K N 0.333 120.567 120.400 -0.278 0.000 2.026 125 K HA -0.067 4.243 4.320 -0.018 0.000 0.208 125 K C 2.375 178.830 176.600 -0.241 0.000 1.048 125 K CA 1.236 57.410 56.287 -0.188 0.000 0.929 125 K CB -0.146 32.292 32.500 -0.104 0.000 0.713 125 K HN 0.153 nan 8.250 nan 0.000 0.439 126 N N 1.133 119.660 118.700 -0.289 0.000 2.244 126 N HA -0.139 4.590 4.740 -0.018 0.000 0.183 126 N C 1.728 177.022 175.510 -0.359 0.000 1.016 126 N CA 0.728 53.611 53.050 -0.278 0.000 0.866 126 N CB -0.222 38.121 38.487 -0.239 0.000 0.980 126 N HN 0.051 nan 8.380 nan 0.000 0.430 127 L N 0.986 121.869 121.223 -0.567 0.000 2.017 127 L HA -0.048 4.282 4.340 -0.018 0.000 0.208 127 L C 2.056 178.688 176.870 -0.396 0.000 1.073 127 L CA 1.188 55.685 54.840 -0.573 0.000 0.745 127 L CB -0.641 40.902 42.059 -0.861 0.000 0.894 127 L HN -0.126 nan 8.230 nan 0.000 0.432 128 V N -0.203 119.509 119.914 -0.337 0.000 2.287 128 V HA -0.307 3.803 4.120 -0.018 0.000 0.248 128 V C 2.780 178.758 176.094 -0.193 0.000 1.053 128 V CA 1.921 64.087 62.300 -0.223 0.000 1.027 128 V CB -0.969 30.774 31.823 -0.133 0.000 0.646 128 V HN 0.764 nan 8.190 nan 0.000 0.447 129 S N 0.873 116.466 115.700 -0.179 0.000 2.382 129 S HA -0.141 4.319 4.470 -0.018 0.000 0.228 129 S C 2.064 176.577 174.600 -0.146 0.000 1.027 129 S CA 1.348 59.465 58.200 -0.139 0.000 0.991 129 S CB -0.518 62.611 63.200 -0.119 0.000 0.823 129 S HN 0.580 nan 8.310 nan 0.000 0.469 130 A N 1.883 124.596 122.820 -0.179 0.000 1.930 130 A HA 0.226 4.535 4.320 -0.018 0.000 0.217 130 A C 2.301 179.782 177.584 -0.172 0.000 1.175 130 A CA 1.154 53.092 52.037 -0.164 0.000 0.627 130 A CB -0.782 18.112 19.000 -0.177 0.000 0.815 130 A HN 0.528 nan 8.150 nan 0.000 0.443 131 L N -0.738 120.346 121.223 -0.231 0.000 2.046 131 L HA -0.166 4.164 4.340 -0.018 0.000 0.208 131 L C 2.914 179.678 176.870 -0.176 0.000 1.077 131 L CA 1.524 56.209 54.840 -0.258 0.000 0.747 131 L CB -0.451 41.356 42.059 -0.421 0.000 0.896 131 L HN 0.489 nan 8.230 nan 0.000 0.432 132 S N -0.759 114.851 115.700 -0.149 0.000 2.383 132 S HA -0.190 4.270 4.470 -0.018 0.000 0.229 132 S C 2.135 176.686 174.600 -0.082 0.000 1.030 132 S CA 1.877 60.016 58.200 -0.101 0.000 1.002 132 S CB -0.090 63.058 63.200 -0.087 0.000 0.829 132 S HN 0.414 nan 8.310 nan 0.000 0.467 133 S N 0.814 116.462 115.700 -0.088 0.000 2.453 133 S HA 0.235 4.694 4.470 -0.018 0.000 0.231 133 S C 1.777 176.339 174.600 -0.064 0.000 1.005 133 S CA 0.722 58.880 58.200 -0.070 0.000 0.949 133 S CB -0.210 62.948 63.200 -0.070 0.000 0.774 133 S HN 0.657 nan 8.310 nan 0.000 0.510 134 A N 0.330 123.104 122.820 -0.077 0.000 2.278 134 A HA 0.535 4.844 4.320 -0.018 0.000 0.212 134 A C 1.497 179.048 177.584 -0.055 0.000 1.213 134 A CA 0.626 52.623 52.037 -0.065 0.000 0.840 134 A CB -0.549 18.405 19.000 -0.077 0.000 0.866 134 A HN 0.749 nan 8.150 nan 0.000 0.489 135 G N -1.689 107.078 108.800 -0.055 0.000 2.163 135 G HA2 -0.194 3.755 3.960 -0.018 0.000 0.213 135 G HA3 -0.194 3.755 3.960 -0.018 0.000 0.213 135 G C 0.125 175.002 174.900 -0.038 0.000 0.991 135 G CA 0.137 45.214 45.100 -0.039 0.000 0.653 135 G HN 0.425 nan 8.290 nan 0.000 0.518 136 M N 0.752 120.316 119.600 -0.060 0.000 2.216 136 M HA 0.528 4.998 4.480 -0.018 0.000 0.356 136 M C 0.751 177.027 176.300 -0.041 0.000 1.205 136 M CA -0.217 55.051 55.300 -0.053 0.000 1.122 136 M CB 0.674 33.212 32.600 -0.103 0.000 1.571 136 M HN 0.157 nan 8.290 nan 0.000 0.464 137 K N 0.000 120.391 120.400 -0.015 0.000 2.780 137 K HA 0.000 4.309 4.320 -0.018 0.000 0.191 137 K CA 0.000 56.283 56.287 -0.006 0.000 0.838 137 K CB 0.000 32.504 32.500 0.007 0.000 1.064 137 K HN 0.000 nan 8.250 nan 0.000 0.543