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 1f7l_1_A DATA FIRST_RESID 1 DATA SEQUENCE GIYGIGLDIT ELKRIASMAG RQKRFAERIL TRSELDQYYE LSEKRKNEFL DATA SEQUENCE AGRFAAKEAF SKAFGTGIGR QLSFQDIEIR KDQNGKPYII CTKLSPAAVH DATA SEQUENCE VSITHTKEYA AAQVVIER 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 -0.000 0.000 0.244 1 G C 0.000 174.936 174.900 0.060 0.000 0.946 1 G CA 0.000 45.124 45.100 0.040 0.000 0.502 2 I N 0.923 121.525 120.570 0.052 0.000 2.378 2 I HA 0.290 4.460 4.170 -0.000 0.000 0.291 2 I C 0.651 176.819 176.117 0.086 0.000 0.992 2 I CA -0.627 60.714 61.300 0.068 0.000 1.154 2 I CB 1.967 39.983 38.000 0.027 0.000 1.315 2 I HN 0.638 nan 8.210 nan 0.000 0.448 3 Y N 6.332 126.630 120.300 -0.002 0.000 2.243 3 Y HA 0.303 4.852 4.550 -0.001 0.000 0.293 3 Y C 0.954 176.827 175.900 -0.045 0.000 1.124 3 Y CA 0.736 58.822 58.100 -0.024 0.000 1.159 3 Y CB 0.402 38.853 38.460 -0.016 0.000 1.008 3 Y HN 0.510 nan 8.280 nan 0.000 0.527 4 G N -0.113 108.640 108.800 -0.079 0.000 2.547 4 G HA2 0.448 4.408 3.960 -0.000 0.000 0.291 4 G HA3 0.448 4.408 3.960 -0.000 0.000 0.291 4 G C -1.906 172.958 174.900 -0.060 0.000 1.471 4 G CA -0.360 44.633 45.100 -0.178 0.000 0.798 4 G HN 0.434 nan 8.290 nan 0.000 0.504 5 I N -1.653 118.871 120.570 -0.077 0.000 2.892 5 I HA 1.009 5.179 4.170 -0.000 0.000 0.306 5 I C -0.006 176.082 176.117 -0.049 0.000 1.078 5 I CA -1.317 59.960 61.300 -0.038 0.000 1.032 5 I CB 2.612 40.594 38.000 -0.029 0.000 1.229 5 I HN 1.002 nan 8.210 nan 0.000 0.435 6 G N 3.812 112.597 108.800 -0.024 0.000 2.706 6 G HA2 0.636 4.596 3.960 -0.000 0.000 0.297 6 G HA3 0.636 4.596 3.960 -0.000 0.000 0.297 6 G C -2.290 172.608 174.900 -0.003 0.000 1.403 6 G CA -0.606 44.480 45.100 -0.023 0.000 0.954 6 G HN 0.696 nan 8.290 nan 0.000 0.500 7 L N 0.681 121.899 121.223 -0.009 0.000 2.422 7 L HA 0.920 5.260 4.340 -0.000 0.000 0.264 7 L C -1.584 175.283 176.870 -0.004 0.000 0.984 7 L CA -0.550 54.286 54.840 -0.007 0.000 0.819 7 L CB 2.677 44.726 42.059 -0.018 0.000 1.330 7 L HN 0.608 nan 8.230 nan 0.000 0.410 8 D N 3.051 123.450 120.400 -0.001 0.000 2.927 8 D HA 0.563 5.203 4.640 -0.000 0.000 0.219 8 D C -1.558 174.733 176.300 -0.015 0.000 1.248 8 D CA -0.174 53.831 54.000 0.009 0.000 0.861 8 D CB 1.850 42.682 40.800 0.053 0.000 1.677 8 D HN 0.507 nan 8.370 nan 0.000 0.511 9 I N 2.789 123.328 120.570 -0.051 0.000 2.411 9 I HA 0.295 4.465 4.170 -0.000 0.000 0.284 9 I C -0.367 175.709 176.117 -0.069 0.000 1.012 9 I CA -0.448 60.768 61.300 -0.140 0.000 1.119 9 I CB 1.948 39.735 38.000 -0.355 0.000 1.261 9 I HN 0.235 nan 8.210 nan 0.000 0.448 10 T N 4.326 118.910 114.554 0.050 0.000 2.829 10 T HA 0.206 4.556 4.350 -0.000 0.000 0.282 10 T C -0.162 174.664 174.700 0.210 0.000 0.990 10 T CA -0.390 61.789 62.100 0.133 0.000 1.028 10 T CB 1.458 70.437 68.868 0.185 0.000 0.951 10 T HN 0.448 nan 8.240 nan 0.000 0.460 11 E N 2.771 123.084 120.200 0.188 0.000 2.180 11 E HA 0.202 4.552 4.350 -0.000 0.000 0.283 11 E C 0.912 177.554 176.600 0.070 0.000 1.061 11 E CA -0.139 56.385 56.400 0.207 0.000 0.861 11 E CB 0.181 29.968 29.700 0.145 0.000 1.056 11 E HN 0.541 nan 8.360 nan 0.000 0.407 12 L N 4.284 125.547 121.223 0.066 0.000 2.042 12 L HA -0.242 4.098 4.340 -0.000 0.000 0.210 12 L C 2.015 178.879 176.870 -0.010 0.000 1.076 12 L CA 1.428 56.286 54.840 0.031 0.000 0.749 12 L CB -0.326 41.752 42.059 0.032 0.000 0.893 12 L HN 0.609 nan 8.230 nan 0.000 0.432 13 K N -0.392 119.993 120.400 -0.024 0.000 2.147 13 K HA -0.210 4.109 4.320 -0.000 0.000 0.205 13 K C 2.231 178.795 176.600 -0.060 0.000 1.049 13 K CA 1.145 57.409 56.287 -0.038 0.000 0.936 13 K CB -0.134 32.344 32.500 -0.038 0.000 0.722 13 K HN 0.224 nan 8.250 nan 0.000 0.446 14 R N 0.990 121.451 120.500 -0.066 0.000 2.066 14 R HA -0.088 4.252 4.340 -0.000 0.000 0.232 14 R C 2.111 178.296 176.300 -0.192 0.000 1.131 14 R CA 1.058 57.092 56.100 -0.111 0.000 0.955 14 R CB -0.022 30.222 30.300 -0.093 0.000 0.851 14 R HN 0.031 nan 8.270 nan 0.000 0.432 15 I N 1.293 121.753 120.570 -0.183 0.000 2.226 15 I HA -0.194 3.976 4.170 -0.000 0.000 0.245 15 I C 2.495 178.529 176.117 -0.137 0.000 1.100 15 I CA 1.515 62.701 61.300 -0.190 0.000 1.374 15 I CB -1.475 36.469 38.000 -0.092 0.000 1.057 15 I HN 0.310 nan 8.210 nan 0.000 0.413 16 A N -0.105 122.670 122.820 -0.075 0.000 1.930 16 A HA -0.202 4.118 4.320 -0.000 0.000 0.217 16 A C 2.624 180.153 177.584 -0.092 0.000 1.175 16 A CA 2.052 54.063 52.037 -0.043 0.000 0.627 16 A CB -0.744 18.244 19.000 -0.020 0.000 0.815 16 A HN 0.420 nan 8.150 nan 0.000 0.443 17 S N -0.781 114.842 115.700 -0.129 0.000 2.368 17 S HA -0.140 4.330 4.470 -0.000 0.000 0.224 17 S C 2.119 176.586 174.600 -0.222 0.000 1.029 17 S CA 1.675 59.792 58.200 -0.139 0.000 0.988 17 S CB -0.428 62.700 63.200 -0.120 0.000 0.838 17 S HN 0.537 nan 8.310 nan 0.000 0.462 18 M N 0.888 120.252 119.600 -0.394 0.000 2.159 18 M HA -0.044 4.436 4.480 -0.000 0.000 0.263 18 M C 2.432 178.376 176.300 -0.594 0.000 1.063 18 M CA 1.455 56.358 55.300 -0.663 0.000 1.110 18 M CB -0.528 31.300 32.600 -1.287 0.000 1.374 18 M HN 0.496 nan 8.290 nan 0.000 0.411 19 A N 0.260 122.845 122.820 -0.391 0.000 2.015 19 A HA 0.021 4.340 4.320 -0.000 0.000 0.219 19 A C 2.294 179.880 177.584 0.003 0.000 1.163 19 A CA 1.676 53.705 52.037 -0.013 0.000 0.646 19 A CB -1.147 17.947 19.000 0.157 0.000 0.806 19 A HN 0.551 nan 8.150 nan 0.000 0.448 20 G N -1.035 107.735 108.800 -0.051 0.000 2.494 20 G HA2 -0.062 3.898 3.960 -0.000 0.000 0.216 20 G HA3 -0.062 3.898 3.960 -0.000 0.000 0.216 20 G C 1.695 176.577 174.900 -0.028 0.000 1.140 20 G CA 0.392 45.478 45.100 -0.024 0.000 0.801 20 G HN 0.510 nan 8.290 nan 0.000 0.536 21 R N -0.562 119.901 120.500 -0.061 0.000 2.223 21 R HA 0.179 4.519 4.340 -0.000 0.000 0.198 21 R C 0.373 176.663 176.300 -0.016 0.000 0.984 21 R CA 0.261 56.335 56.100 -0.045 0.000 1.018 21 R CB 0.344 30.602 30.300 -0.069 0.000 0.945 21 R HN 0.305 nan 8.270 nan 0.000 0.479 22 Q N 0.255 120.052 119.800 -0.005 0.000 2.357 22 Q HA 0.219 4.559 4.340 -0.000 0.000 0.266 22 Q C 0.476 176.541 176.000 0.108 0.000 1.021 22 Q CA -0.163 55.678 55.803 0.064 0.000 0.784 22 Q CB 1.920 30.728 28.738 0.117 0.000 1.243 22 Q HN 0.071 nan 8.270 nan 0.000 0.465 23 K N 2.430 122.880 120.400 0.085 0.000 2.281 23 K HA -0.132 4.188 4.320 -0.000 0.000 0.203 23 K C 1.170 177.838 176.600 0.113 0.000 1.046 23 K CA 1.457 57.797 56.287 0.088 0.000 0.938 23 K CB -0.155 32.381 32.500 0.060 0.000 0.737 23 K HN 0.502 nan 8.250 nan 0.000 0.458 24 R N -1.767 118.807 120.500 0.124 0.000 2.662 24 R HA 0.312 4.652 4.340 -0.000 0.000 0.396 24 R C 1.105 177.477 176.300 0.121 0.000 1.096 24 R CA -0.269 55.897 56.100 0.111 0.000 1.081 24 R CB -0.237 30.109 30.300 0.077 0.000 1.382 24 R HN 0.434 nan 8.270 nan 0.000 0.580 25 F N 1.818 121.777 119.950 0.015 0.000 2.126 25 F HA -0.256 4.271 4.527 -0.000 0.000 0.299 25 F C 2.294 178.060 175.800 -0.057 0.000 1.096 25 F CA 1.851 59.845 58.000 -0.011 0.000 1.255 25 F CB 0.168 39.162 39.000 -0.010 0.000 0.997 25 F HN 0.146 nan 8.300 nan 0.000 0.479 26 A N -0.019 122.711 122.820 -0.149 0.000 1.933 26 A HA -0.217 4.103 4.320 -0.000 0.000 0.218 26 A C 1.853 179.221 177.584 -0.360 0.000 1.175 26 A CA 1.923 53.727 52.037 -0.389 0.000 0.628 26 A CB -0.751 17.987 19.000 -0.437 0.000 0.814 26 A HN 0.469 nan 8.150 nan 0.000 0.444 27 E N -0.729 119.368 120.200 -0.172 0.000 2.268 27 E HA -0.090 4.260 4.350 -0.000 0.000 0.195 27 E C 2.028 178.543 176.600 -0.141 0.000 0.995 27 E CA 0.891 57.222 56.400 -0.115 0.000 0.836 27 E CB -0.195 29.501 29.700 -0.007 0.000 0.763 27 E HN 0.659 nan 8.360 nan 0.000 0.491 28 R N 0.207 120.588 120.500 -0.199 0.000 2.093 28 R HA -0.027 4.313 4.340 -0.000 0.000 0.224 28 R C 1.409 177.555 176.300 -0.256 0.000 1.101 28 R CA 0.942 56.937 56.100 -0.174 0.000 0.979 28 R CB 0.127 30.333 30.300 -0.157 0.000 0.877 28 R HN 0.115 nan 8.270 nan 0.000 0.441 29 I N 0.842 121.121 120.570 -0.486 0.000 2.585 29 I HA 0.055 4.225 4.170 -0.000 0.000 0.254 29 I C 0.888 176.807 176.117 -0.330 0.000 1.129 29 I CA 0.630 61.587 61.300 -0.573 0.000 1.455 29 I CB -0.475 37.056 38.000 -0.781 0.000 1.111 29 I HN 0.078 nan 8.210 nan 0.000 0.433 30 L N 1.013 122.057 121.223 -0.297 0.000 2.334 30 L HA 0.323 4.663 4.340 -0.000 0.000 0.275 30 L C 0.828 177.605 176.870 -0.155 0.000 1.036 30 L CA -0.544 54.167 54.840 -0.214 0.000 0.807 30 L CB 1.450 43.356 42.059 -0.256 0.000 1.231 30 L HN 0.131 nan 8.230 nan 0.000 0.438 31 T N -1.714 112.769 114.554 -0.118 0.000 2.754 31 T HA 0.243 4.593 4.350 -0.000 0.000 0.286 31 T C 1.174 175.816 174.700 -0.097 0.000 0.997 31 T CA -0.518 61.526 62.100 -0.094 0.000 0.982 31 T CB 0.903 69.720 68.868 -0.086 0.000 1.027 31 T HN 0.548 nan 8.240 nan 0.000 0.529 32 R N 0.076 120.534 120.500 -0.070 0.000 2.081 32 R HA -0.080 4.260 4.340 -0.000 0.000 0.235 32 R C 2.867 179.124 176.300 -0.072 0.000 1.131 32 R CA 1.448 57.512 56.100 -0.060 0.000 0.960 32 R CB -0.888 29.397 30.300 -0.025 0.000 0.856 32 R HN 0.721 nan 8.270 nan 0.000 0.436 33 S N 0.828 116.492 115.700 -0.059 0.000 2.382 33 S HA -0.169 4.301 4.470 -0.000 0.000 0.228 33 S C 1.726 176.295 174.600 -0.051 0.000 1.027 33 S CA 1.358 59.528 58.200 -0.050 0.000 0.991 33 S CB 0.019 63.190 63.200 -0.048 0.000 0.823 33 S HN 0.323 nan 8.310 nan 0.000 0.469 34 E N 0.369 120.540 120.200 -0.048 0.000 2.106 34 E HA -0.031 4.319 4.350 -0.000 0.000 0.192 34 E C 2.095 178.659 176.600 -0.060 0.000 0.984 34 E CA 1.088 57.506 56.400 0.029 0.000 0.806 34 E CB -0.189 29.530 29.700 0.031 0.000 0.750 34 E HN 0.474 nan 8.360 nan 0.000 0.458 35 L N 0.913 122.003 121.223 -0.221 0.000 2.131 35 L HA -0.190 4.150 4.340 -0.000 0.000 0.210 35 L C 2.164 178.677 176.870 -0.595 0.000 1.092 35 L CA 0.917 55.437 54.840 -0.534 0.000 0.759 35 L CB -0.215 41.461 42.059 -0.637 0.000 0.903 35 L HN 0.109 nan 8.230 nan 0.000 0.435 36 D N -0.229 120.009 120.400 -0.270 0.000 2.149 36 D HA -0.209 4.431 4.640 -0.000 0.000 0.198 36 D C 2.254 178.481 176.300 -0.122 0.000 0.990 36 D CA 1.292 55.225 54.000 -0.112 0.000 0.839 36 D CB 0.161 40.938 40.800 -0.037 0.000 0.948 36 D HN 0.347 nan 8.370 nan 0.000 0.460 37 Q N -1.496 118.195 119.800 -0.181 0.000 2.096 37 Q HA -0.108 4.232 4.340 -0.000 0.000 0.197 37 Q C 1.873 177.601 176.000 -0.453 0.000 0.964 37 Q CA 0.799 56.447 55.803 -0.259 0.000 0.838 37 Q CB -0.216 28.389 28.738 -0.222 0.000 0.906 37 Q HN 0.464 nan 8.270 nan 0.000 0.444 38 Y N 0.047 119.916 120.300 -0.720 0.000 2.145 38 Y HA -0.302 4.248 4.550 -0.000 0.000 0.286 38 Y C 1.571 177.316 175.900 -0.259 0.000 1.145 38 Y CA 1.460 59.155 58.100 -0.675 0.000 1.148 38 Y CB -0.106 38.063 38.460 -0.485 0.000 0.981 38 Y HN 0.079 nan 8.280 nan 0.000 0.507 39 Y N 1.170 121.416 120.300 -0.090 0.000 2.384 39 Y HA -0.192 4.358 4.550 -0.000 0.000 0.289 39 Y C 2.018 177.804 175.900 -0.191 0.000 1.152 39 Y CA 1.279 59.299 58.100 -0.133 0.000 1.258 39 Y CB -0.821 37.629 38.460 -0.018 0.000 0.979 39 Y HN 0.404 nan 8.280 nan 0.000 0.549 40 E N -0.146 120.021 120.200 -0.054 0.000 2.481 40 E HA 0.065 4.414 4.350 -0.000 0.000 0.195 40 E C 0.158 176.679 176.600 -0.132 0.000 1.047 40 E CA 0.021 56.373 56.400 -0.081 0.000 0.867 40 E CB 0.083 29.736 29.700 -0.078 0.000 0.858 40 E HN 0.326 nan 8.360 nan 0.000 0.513 41 L N 1.191 122.285 121.223 -0.215 0.000 2.416 41 L HA 0.202 4.542 4.340 -0.000 0.000 0.262 41 L C 0.887 177.648 176.870 -0.181 0.000 1.093 41 L CA -0.847 53.869 54.840 -0.206 0.000 0.801 41 L CB 1.043 42.943 42.059 -0.265 0.000 1.191 41 L HN -0.005 nan 8.230 nan 0.000 0.459 42 S N -0.787 114.838 115.700 -0.126 0.000 2.608 42 S HA 0.017 4.487 4.470 -0.000 0.000 0.261 42 S C 0.903 175.440 174.600 -0.105 0.000 1.314 42 S CA -0.283 57.860 58.200 -0.096 0.000 0.992 42 S CB 1.025 64.187 63.200 -0.064 0.000 0.935 42 S HN 0.789 nan 8.310 nan 0.000 0.564 43 E N 0.899 121.055 120.200 -0.074 0.000 2.058 43 E HA -0.269 4.081 4.350 -0.000 0.000 0.194 43 E C 1.985 178.567 176.600 -0.029 0.000 0.997 43 E CA 1.571 57.940 56.400 -0.052 0.000 0.801 43 E CB -0.219 29.464 29.700 -0.028 0.000 0.746 43 E HN 0.774 nan 8.360 nan 0.000 0.450 44 K N 0.006 120.390 120.400 -0.025 0.000 2.025 44 K HA -0.145 4.174 4.320 -0.000 0.000 0.207 44 K C 2.281 178.880 176.600 -0.002 0.000 1.049 44 K CA 0.966 57.247 56.287 -0.009 0.000 0.933 44 K CB 0.027 32.518 32.500 -0.015 0.000 0.714 44 K HN -0.010 nan 8.250 nan 0.000 0.438 45 R N 1.136 121.621 120.500 -0.025 0.000 2.115 45 R HA -0.059 4.281 4.340 -0.000 0.000 0.230 45 R C 2.167 178.488 176.300 0.035 0.000 1.111 45 R CA 1.139 57.231 56.100 -0.013 0.000 0.976 45 R CB -0.299 29.974 30.300 -0.045 0.000 0.870 45 R HN 0.295 nan 8.270 nan 0.000 0.445 46 K N 0.574 120.948 120.400 -0.043 0.000 2.032 46 K HA -0.181 4.138 4.320 -0.000 0.000 0.209 46 K C 1.891 178.658 176.600 0.278 0.000 1.048 46 K CA 1.742 58.000 56.287 -0.047 0.000 0.927 46 K CB -0.216 32.075 32.500 -0.347 0.000 0.712 46 K HN 0.067 nan 8.250 nan 0.000 0.441 47 N N 1.191 119.999 118.700 0.180 0.000 2.120 47 N HA -0.181 4.559 4.740 -0.000 0.000 0.188 47 N C 1.377 177.008 175.510 0.201 0.000 1.024 47 N CA 1.650 54.816 53.050 0.193 0.000 0.852 47 N CB 0.107 38.658 38.487 0.108 0.000 1.003 47 N HN 0.216 nan 8.380 nan 0.000 0.424 48 E N -1.052 119.248 120.200 0.167 0.000 2.072 48 E HA -0.151 4.199 4.350 -0.000 0.000 0.191 48 E C 1.612 178.383 176.600 0.286 0.000 0.985 48 E CA 0.886 57.392 56.400 0.176 0.000 0.801 48 E CB -0.256 29.441 29.700 -0.005 0.000 0.750 48 E HN 0.423 nan 8.360 nan 0.000 0.452 49 F N 1.320 121.354 119.950 0.140 0.000 2.102 49 F HA -0.200 4.327 4.527 -0.000 0.000 0.298 49 F C 2.107 178.017 175.800 0.183 0.000 1.105 49 F CA 1.023 59.126 58.000 0.172 0.000 1.239 49 F CB -0.147 38.953 39.000 0.166 0.000 0.991 49 F HN 0.004 nan 8.300 nan 0.000 0.474 50 L N 0.888 122.360 121.223 0.415 0.000 2.046 50 L HA -0.053 4.287 4.340 -0.000 0.000 0.208 50 L C 2.406 179.338 176.870 0.103 0.000 1.077 50 L CA 2.105 57.067 54.840 0.203 0.000 0.747 50 L CB -1.377 40.827 42.059 0.241 0.000 0.896 50 L HN 0.178 nan 8.230 nan 0.000 0.432 51 A N -0.689 122.215 122.820 0.141 0.000 1.933 51 A HA -0.030 4.290 4.320 -0.000 0.000 0.218 51 A C 2.310 179.966 177.584 0.120 0.000 1.175 51 A CA 1.418 53.522 52.037 0.113 0.000 0.628 51 A CB -1.458 17.612 19.000 0.117 0.000 0.814 51 A HN 0.531 nan 8.150 nan 0.000 0.444 52 G N -0.929 107.919 108.800 0.081 0.000 2.403 52 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.216 52 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.216 52 G C 1.685 176.540 174.900 -0.074 0.000 1.154 52 G CA 0.869 45.954 45.100 -0.024 0.000 0.784 52 G HN 0.424 nan 8.290 nan 0.000 0.538 53 R N -0.392 120.011 120.500 -0.161 0.000 2.090 53 R HA 0.123 4.463 4.340 -0.000 0.000 0.228 53 R C 2.061 178.344 176.300 -0.028 0.000 1.110 53 R CA 0.460 56.449 56.100 -0.185 0.000 0.973 53 R CB -0.979 29.126 30.300 -0.326 0.000 0.869 53 R HN 0.410 nan 8.270 nan 0.000 0.440 54 F N 0.638 120.510 119.950 -0.129 0.000 2.102 54 F HA -0.143 4.384 4.527 -0.000 0.000 0.298 54 F C 2.009 177.846 175.800 0.060 0.000 1.105 54 F CA 1.537 59.489 58.000 -0.080 0.000 1.239 54 F CB -0.456 38.487 39.000 -0.095 0.000 0.991 54 F HN 0.058 nan 8.300 nan 0.000 0.474 55 A N 0.343 123.340 122.820 0.295 0.000 1.902 55 A HA -0.065 4.254 4.320 -0.000 0.000 0.217 55 A C 2.401 180.033 177.584 0.081 0.000 1.181 55 A CA 1.773 53.922 52.037 0.186 0.000 0.623 55 A CB -1.579 17.491 19.000 0.117 0.000 0.818 55 A HN 0.500 nan 8.150 nan 0.000 0.443 56 A N -0.165 122.681 122.820 0.042 0.000 1.902 56 A HA -0.168 4.152 4.320 -0.000 0.000 0.217 56 A C 2.114 179.739 177.584 0.068 0.000 1.181 56 A CA 1.817 53.873 52.037 0.032 0.000 0.623 56 A CB -0.400 18.588 19.000 -0.020 0.000 0.818 56 A HN 0.556 nan 8.150 nan 0.000 0.443 57 K N -0.452 119.980 120.400 0.053 0.000 2.103 57 K HA -0.075 4.245 4.320 -0.000 0.000 0.204 57 K C 1.889 178.525 176.600 0.059 0.000 1.052 57 K CA 1.238 57.574 56.287 0.082 0.000 0.945 57 K CB -0.114 32.483 32.500 0.162 0.000 0.722 57 K HN 0.576 nan 8.250 nan 0.000 0.443 58 E N 0.738 120.944 120.200 0.010 0.000 2.106 58 E HA -0.138 4.212 4.350 -0.000 0.000 0.192 58 E C 2.084 178.691 176.600 0.012 0.000 0.984 58 E CA 0.884 57.260 56.400 -0.040 0.000 0.806 58 E CB -0.034 29.646 29.700 -0.034 0.000 0.750 58 E HN 0.290 nan 8.360 nan 0.000 0.458 59 A N 1.155 124.004 122.820 0.048 0.000 1.902 59 A HA -0.185 4.135 4.320 -0.000 0.000 0.217 59 A C 1.962 179.580 177.584 0.055 0.000 1.181 59 A CA 1.028 53.093 52.037 0.045 0.000 0.623 59 A CB -0.729 18.303 19.000 0.054 0.000 0.818 59 A HN 0.321 nan 8.150 nan 0.000 0.443 60 F N 1.981 121.923 119.950 -0.012 0.000 2.134 60 F HA -0.205 4.322 4.527 -0.001 0.000 0.299 60 F C 2.723 178.536 175.800 0.023 0.000 1.097 60 F CA 2.046 60.047 58.000 0.002 0.000 1.264 60 F CB -0.303 38.671 39.000 -0.045 0.000 1.001 60 F HN 0.317 nan 8.300 nan 0.000 0.479 61 S N -0.308 115.403 115.700 0.017 0.000 2.419 61 S HA -0.202 4.268 4.470 -0.000 0.000 0.233 61 S C 1.907 176.482 174.600 -0.043 0.000 1.016 61 S CA 1.239 59.424 58.200 -0.026 0.000 0.974 61 S CB -0.616 62.549 63.200 -0.057 0.000 0.786 61 S HN 0.539 nan 8.310 nan 0.000 0.492 62 K N 1.249 121.609 120.400 -0.067 0.000 2.116 62 K HA 0.251 4.571 4.320 -0.000 0.000 0.203 62 K C 2.556 179.091 176.600 -0.107 0.000 1.052 62 K CA 0.928 57.174 56.287 -0.068 0.000 0.952 62 K CB -0.423 32.047 32.500 -0.050 0.000 0.729 62 K HN 0.463 nan 8.250 nan 0.000 0.446 63 A N 0.868 123.599 122.820 -0.148 0.000 1.969 63 A HA -0.146 4.174 4.320 -0.000 0.000 0.218 63 A C 1.913 179.404 177.584 -0.156 0.000 1.169 63 A CA 0.994 52.934 52.037 -0.162 0.000 0.635 63 A CB -0.569 18.339 19.000 -0.152 0.000 0.810 63 A HN 0.312 nan 8.150 nan 0.000 0.445 64 F N 0.311 120.012 119.950 -0.416 0.000 2.234 64 F HA 0.183 4.710 4.527 -0.001 0.000 0.299 64 F C 1.806 177.551 175.800 -0.092 0.000 1.087 64 F CA 1.452 59.302 58.000 -0.251 0.000 1.340 64 F CB -0.103 38.651 39.000 -0.411 0.000 1.031 64 F HN 0.419 nan 8.300 nan 0.000 0.500 65 G N -1.032 107.707 108.800 -0.102 0.000 2.159 65 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.227 65 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.227 65 G C 0.905 175.749 174.900 -0.093 0.000 0.986 65 G CA 0.807 45.810 45.100 -0.161 0.000 0.651 65 G HN 0.646 nan 8.290 nan 0.000 0.523 66 T N -2.318 112.246 114.554 0.017 0.000 2.954 66 T HA 0.556 4.906 4.350 -0.000 0.000 0.252 66 T C 1.894 176.614 174.700 0.033 0.000 0.983 66 T CA 1.438 63.564 62.100 0.044 0.000 0.941 66 T CB 1.151 70.106 68.868 0.146 0.000 1.141 66 T HN 2.307 nan 8.240 nan 0.000 0.500 67 G N 1.942 110.757 108.800 0.026 0.000 2.828 67 G HA2 -0.043 3.917 3.960 -0.000 0.000 0.463 67 G HA3 -0.043 3.917 3.960 -0.000 0.000 0.463 67 G C -0.745 174.112 174.900 -0.071 0.000 1.394 67 G CA -0.500 44.581 45.100 -0.031 0.000 0.862 67 G HN 0.454 nan 8.290 nan 0.000 0.540 68 I N 2.381 122.852 120.570 -0.166 0.000 2.342 68 I HA 0.621 4.790 4.170 -0.000 0.000 0.291 68 I C 1.283 177.301 176.117 -0.165 0.000 1.010 68 I CA 1.418 62.544 61.300 -0.289 0.000 1.308 68 I CB -0.053 37.572 38.000 -0.625 0.000 1.400 68 I HN 1.559 nan 8.210 nan 0.000 0.488 69 G N 4.591 113.317 108.800 -0.123 0.000 2.552 69 G HA2 0.248 4.208 3.960 -0.000 0.000 0.137 69 G HA3 0.248 4.208 3.960 -0.000 0.000 0.137 69 G C 0.780 175.662 174.900 -0.031 0.000 1.135 69 G CA 0.127 45.194 45.100 -0.056 0.000 1.047 69 G HN 0.446 nan 8.290 nan 0.000 0.501 70 R N -0.216 120.280 120.500 -0.005 0.000 2.120 70 R HA 0.059 4.399 4.340 -0.000 0.000 0.234 70 R C 2.279 178.590 176.300 0.019 0.000 1.123 70 R CA 2.632 58.736 56.100 0.007 0.000 0.975 70 R CB -1.297 29.011 30.300 0.012 0.000 0.866 70 R HN 0.656 nan 8.270 nan 0.000 0.446 71 Q N -1.697 118.126 119.800 0.037 0.000 2.408 71 Q HA 0.330 4.670 4.340 -0.000 0.000 0.205 71 Q C -0.606 175.453 176.000 0.098 0.000 0.919 71 Q CA 0.161 56.016 55.803 0.086 0.000 0.932 71 Q CB 0.631 29.445 28.738 0.127 0.000 1.058 71 Q HN 0.385 nan 8.270 nan 0.000 0.517 72 L N -0.348 120.885 121.223 0.016 0.000 2.588 72 L HA 0.394 4.734 4.340 -0.000 0.000 0.263 72 L C -1.334 175.446 176.870 -0.151 0.000 0.935 72 L CA -0.291 54.506 54.840 -0.072 0.000 0.891 72 L CB 2.250 44.257 42.059 -0.087 0.000 1.318 72 L HN -0.152 nan 8.230 nan 0.000 0.409 73 S N 3.008 118.616 115.700 -0.152 0.000 2.638 73 S HA 0.524 4.994 4.470 -0.000 0.000 0.298 73 S C 0.957 175.444 174.600 -0.189 0.000 1.111 73 S CA -0.350 57.753 58.200 -0.162 0.000 1.027 73 S CB 0.697 63.859 63.200 -0.063 0.000 1.064 73 S HN 0.487 nan 8.310 nan 0.000 0.525 74 F N 1.514 121.392 119.950 -0.120 0.000 2.202 74 F HA -0.043 4.483 4.527 -0.000 0.000 0.301 74 F C 2.596 178.299 175.800 -0.162 0.000 1.082 74 F CA 1.109 59.013 58.000 -0.161 0.000 1.313 74 F CB -0.149 38.746 39.000 -0.176 0.000 1.024 74 F HN 0.548 nan 8.300 nan 0.000 0.495 75 Q N -0.150 119.675 119.800 0.043 0.000 2.436 75 Q HA -0.113 4.227 4.340 -0.000 0.000 0.209 75 Q C 1.024 176.976 176.000 -0.079 0.000 0.965 75 Q CA 0.884 56.671 55.803 -0.027 0.000 0.910 75 Q CB -0.395 28.330 28.738 -0.021 0.000 0.980 75 Q HN 0.453 nan 8.270 nan 0.000 0.491 76 D N -0.048 120.284 120.400 -0.113 0.000 2.340 76 D HA 0.108 4.748 4.640 -0.000 0.000 0.220 76 D C 0.300 176.449 176.300 -0.252 0.000 1.039 76 D CA 0.298 54.201 54.000 -0.162 0.000 0.866 76 D CB 0.609 41.304 40.800 -0.175 0.000 0.913 76 D HN 0.245 nan 8.370 nan 0.000 0.523 77 I N 0.543 120.957 120.570 -0.261 0.000 2.465 77 I HA 0.292 4.461 4.170 -0.000 0.000 0.291 77 I C -0.141 175.815 176.117 -0.269 0.000 1.014 77 I CA -0.748 60.319 61.300 -0.389 0.000 1.093 77 I CB 2.490 40.229 38.000 -0.435 0.000 1.267 77 I HN -0.328 nan 8.210 nan 0.000 0.431 78 E N 5.646 125.676 120.200 -0.284 0.000 2.246 78 E HA 0.528 4.878 4.350 -0.000 0.000 0.266 78 E C -1.531 174.928 176.600 -0.235 0.000 0.880 78 E CA -0.805 55.467 56.400 -0.213 0.000 0.762 78 E CB 1.915 31.513 29.700 -0.171 0.000 1.180 78 E HN 0.407 nan 8.360 nan 0.000 0.416 79 I N 4.247 124.691 120.570 -0.211 0.000 2.325 79 I HA 0.323 4.493 4.170 -0.000 0.000 0.291 79 I C 0.326 176.276 176.117 -0.278 0.000 1.019 79 I CA 0.049 61.207 61.300 -0.237 0.000 1.302 79 I CB 0.989 38.874 38.000 -0.192 0.000 1.401 79 I HN 0.433 nan 8.210 nan 0.000 0.485 80 R N 5.558 125.759 120.500 -0.498 0.000 2.939 80 R HA 0.796 5.136 4.340 -0.000 0.000 0.254 80 R C -0.819 175.114 176.300 -0.612 0.000 1.123 80 R CA -1.243 54.514 56.100 -0.571 0.000 1.020 80 R CB 2.147 31.978 30.300 -0.782 0.000 1.206 80 R HN 0.555 nan 8.270 nan 0.000 0.491 81 K N -0.128 120.087 120.400 -0.309 0.000 2.502 81 K HA 0.294 4.614 4.320 -0.000 0.000 0.257 81 K C -1.355 175.338 176.600 0.155 0.000 0.938 81 K CA -1.018 55.242 56.287 -0.045 0.000 0.819 81 K CB 1.855 34.362 32.500 0.011 0.000 1.333 81 K HN 0.515 nan 8.250 nan 0.000 0.434 82 D N 0.918 121.474 120.400 0.260 0.000 2.447 82 D HA -0.008 4.632 4.640 -0.000 0.000 0.265 82 D C 0.644 177.012 176.300 0.112 0.000 1.250 82 D CA -0.189 53.935 54.000 0.207 0.000 1.046 82 D CB 0.467 41.363 40.800 0.160 0.000 1.095 82 D HN 0.653 nan 8.370 nan 0.000 0.555 83 Q N -1.147 118.701 119.800 0.081 0.000 2.364 83 Q HA -0.047 4.293 4.340 -0.000 0.000 0.209 83 Q C 0.756 176.787 176.000 0.052 0.000 0.977 83 Q CA 0.796 56.633 55.803 0.057 0.000 0.885 83 Q CB -0.159 28.605 28.738 0.042 0.000 0.941 83 Q HN 0.391 nan 8.270 nan 0.000 0.464 84 N N -0.953 117.782 118.700 0.059 0.000 2.280 84 N HA 0.051 4.790 4.740 -0.000 0.000 0.192 84 N C 0.822 176.368 175.510 0.060 0.000 1.109 84 N CA 0.944 54.026 53.050 0.053 0.000 0.855 84 N CB 1.374 39.891 38.487 0.050 0.000 0.974 84 N HN 0.372 nan 8.380 nan 0.000 0.482 85 G N 1.195 110.037 108.800 0.071 0.000 2.176 85 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.232 85 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.232 85 G C 0.122 175.073 174.900 0.084 0.000 0.986 85 G CA -0.095 45.049 45.100 0.073 0.000 0.643 85 G HN 0.369 nan 8.290 nan 0.000 0.522 86 K N 1.971 122.431 120.400 0.101 0.000 2.339 86 K HA 0.403 4.723 4.320 -0.000 0.000 0.286 86 K C -2.009 174.682 176.600 0.151 0.000 1.050 86 K CA -1.441 54.916 56.287 0.117 0.000 0.956 86 K CB 1.163 33.736 32.500 0.121 0.000 0.990 86 K HN 0.178 nan 8.250 nan 0.000 0.475 87 P HA 0.141 nan 4.420 nan 0.000 0.281 87 P C -1.568 175.824 177.300 0.152 0.000 1.249 87 P CA -0.169 62.964 63.100 0.054 0.000 0.810 87 P CB 0.473 32.178 31.700 0.009 0.000 1.008 88 Y N -1.016 119.280 120.300 -0.007 0.000 2.609 88 Y HA 0.688 5.238 4.550 0.000 0.000 0.336 88 Y C -1.315 174.556 175.900 -0.049 0.000 1.129 88 Y CA -1.419 56.665 58.100 -0.026 0.000 1.040 88 Y CB 0.771 39.203 38.460 -0.047 0.000 1.310 88 Y HN 0.136 nan 8.280 nan 0.000 0.460 89 I N 3.476 124.094 120.570 0.080 0.000 2.562 89 I HA 0.434 4.604 4.170 -0.000 0.000 0.301 89 I C -0.922 175.179 176.117 -0.028 0.000 1.003 89 I CA -1.115 60.140 61.300 -0.074 0.000 1.127 89 I CB 1.766 39.699 38.000 -0.112 0.000 1.304 89 I HN 0.477 nan 8.210 nan 0.000 0.446 90 I N 4.913 125.397 120.570 -0.142 0.000 2.436 90 I HA 0.217 4.387 4.170 -0.000 0.000 0.289 90 I C -0.730 175.244 176.117 -0.239 0.000 1.010 90 I CA -0.485 60.753 61.300 -0.103 0.000 1.098 90 I CB 1.512 39.485 38.000 -0.045 0.000 1.266 90 I HN 0.546 nan 8.210 nan 0.000 0.434 91 C N 6.100 125.266 119.300 -0.224 0.000 2.653 91 C HA 0.336 4.795 4.460 -0.000 0.000 0.291 91 C C 1.675 176.598 174.990 -0.112 0.000 1.064 91 C CA -0.215 58.635 59.018 -0.279 0.000 1.469 91 C CB -0.312 27.174 27.740 -0.423 0.000 1.861 91 C HN 0.960 nan 8.230 nan 0.000 0.434 92 T N 2.388 116.884 114.554 -0.096 0.000 2.778 92 T HA -0.168 4.182 4.350 -0.000 0.000 0.269 92 T C 1.827 176.515 174.700 -0.021 0.000 1.050 92 T CA 1.585 63.657 62.100 -0.047 0.000 1.137 92 T CB -0.055 68.785 68.868 -0.046 0.000 0.860 92 T HN 0.747 nan 8.240 nan 0.000 0.468 93 K N 0.088 120.470 120.400 -0.030 0.000 2.280 93 K HA -0.017 4.302 4.320 -0.000 0.000 0.202 93 K C 1.973 178.625 176.600 0.087 0.000 1.047 93 K CA 0.699 56.997 56.287 0.019 0.000 0.942 93 K CB -0.142 32.359 32.500 0.002 0.000 0.739 93 K HN 0.211 nan 8.250 nan 0.000 0.457 94 L N -0.443 120.839 121.223 0.098 0.000 2.187 94 L HA 0.011 4.350 4.340 -0.000 0.000 0.197 94 L C 0.504 177.411 176.870 0.063 0.000 1.090 94 L CA 1.229 56.165 54.840 0.159 0.000 0.781 94 L CB 0.269 42.482 42.059 0.257 0.000 0.956 94 L HN 0.124 nan 8.230 nan 0.000 0.463 95 S N -3.147 112.578 115.700 0.042 0.000 2.643 95 S HA 0.398 4.868 4.470 -0.000 0.000 0.266 95 S C -2.577 172.029 174.600 0.009 0.000 1.130 95 S CA -0.209 58.000 58.200 0.015 0.000 0.817 95 S CB 0.593 63.797 63.200 0.005 0.000 1.107 95 S HN 0.079 nan 8.310 nan 0.000 0.471 96 P HA 0.275 nan 4.420 nan 0.000 0.245 96 P C 0.608 177.907 177.300 -0.001 0.000 1.206 96 P CA 0.543 63.642 63.100 -0.001 0.000 0.781 96 P CB -0.297 31.400 31.700 -0.005 0.000 0.994 97 A N 0.839 123.658 122.820 -0.002 0.000 2.425 97 A HA 0.469 4.789 4.320 -0.000 0.000 0.242 97 A C 0.599 178.178 177.584 -0.009 0.000 1.077 97 A CA -0.094 51.934 52.037 -0.016 0.000 0.781 97 A CB -0.120 18.872 19.000 -0.012 0.000 1.020 97 A HN 0.274 nan 8.150 nan 0.000 0.494 98 A N 1.497 124.281 122.820 -0.059 0.000 2.401 98 A HA 0.521 4.841 4.320 -0.000 0.000 0.259 98 A C -0.009 177.531 177.584 -0.073 0.000 1.103 98 A CA -0.219 51.788 52.037 -0.050 0.000 0.789 98 A CB 0.034 18.877 19.000 -0.262 0.000 1.035 98 A HN 0.987 nan 8.150 nan 0.000 0.491 99 V N 4.245 124.174 119.914 0.024 0.000 2.483 99 V HA 0.229 4.349 4.120 -0.000 0.000 0.295 99 V C 0.122 176.233 176.094 0.029 0.000 1.035 99 V CA -0.717 61.618 62.300 0.058 0.000 0.896 99 V CB 1.298 33.262 31.823 0.234 0.000 0.986 99 V HN 0.907 nan 8.190 nan 0.000 0.447 100 H N 2.747 121.901 119.070 0.140 0.000 2.803 100 H HA 0.489 5.045 4.556 -0.001 0.000 0.330 100 H C -0.248 175.152 175.328 0.119 0.000 1.057 100 H CA 0.259 56.377 56.048 0.116 0.000 1.458 100 H CB 1.701 31.513 29.762 0.083 0.000 1.470 100 H HN 0.408 nan 8.280 nan 0.000 0.560 101 V N 2.226 122.271 119.914 0.219 0.000 3.048 101 V HA 0.412 4.532 4.120 -0.000 0.000 0.303 101 V C -1.030 175.130 176.094 0.109 0.000 1.214 101 V CA -0.453 61.933 62.300 0.143 0.000 0.984 101 V CB 2.699 34.583 31.823 0.102 0.000 1.054 101 V HN 0.809 nan 8.190 nan 0.000 0.430 102 S N 5.024 120.767 115.700 0.071 0.000 2.540 102 S HA 0.813 5.283 4.470 -0.000 0.000 0.275 102 S C -1.372 173.236 174.600 0.013 0.000 1.123 102 S CA -0.537 57.692 58.200 0.048 0.000 0.907 102 S CB 1.411 64.639 63.200 0.046 0.000 1.081 102 S HN 0.657 nan 8.310 nan 0.000 0.476 103 I N 2.271 122.839 120.570 -0.003 0.000 2.689 103 I HA 0.570 4.740 4.170 -0.000 0.000 0.299 103 I C -0.241 175.834 176.117 -0.071 0.000 1.059 103 I CA -0.575 60.688 61.300 -0.063 0.000 1.055 103 I CB 2.513 40.466 38.000 -0.079 0.000 1.243 103 I HN 0.570 nan 8.210 nan 0.000 0.425 104 T N 3.472 117.931 114.554 -0.159 0.000 2.923 104 T HA 0.465 4.815 4.350 -0.000 0.000 0.311 104 T C -1.328 173.236 174.700 -0.227 0.000 1.183 104 T CA -0.495 61.546 62.100 -0.098 0.000 1.020 104 T CB 1.021 69.881 68.868 -0.014 0.000 1.165 104 T HN 0.509 nan 8.240 nan 0.000 0.482 105 H N 1.784 120.892 119.070 0.063 0.000 2.569 105 H HA 0.651 5.207 4.556 -0.000 0.000 0.357 105 H C 0.236 175.609 175.328 0.075 0.000 1.153 105 H CA -0.492 55.601 56.048 0.074 0.000 1.193 105 H CB 2.192 31.992 29.762 0.062 0.000 1.602 105 H HN 0.836 nan 8.280 nan 0.000 0.523 106 T N -2.322 112.356 114.554 0.208 0.000 2.831 106 T HA 0.200 4.549 4.350 -0.000 0.000 0.287 106 T C 1.191 175.940 174.700 0.082 0.000 1.070 106 T CA -0.971 61.209 62.100 0.132 0.000 1.010 106 T CB 1.897 70.846 68.868 0.134 0.000 1.264 106 T HN 0.658 nan 8.240 nan 0.000 0.532 107 K N 0.260 120.672 120.400 0.021 0.000 2.211 107 K HA -0.120 4.200 4.320 -0.000 0.000 0.204 107 K C 1.429 177.986 176.600 -0.071 0.000 1.047 107 K CA 1.981 58.256 56.287 -0.020 0.000 0.935 107 K CB -0.227 32.252 32.500 -0.036 0.000 0.728 107 K HN 0.856 nan 8.250 nan 0.000 0.452 108 E N -1.360 118.742 120.200 -0.164 0.000 2.571 108 E HA 0.099 4.449 4.350 -0.000 0.000 0.222 108 E C -0.564 175.853 176.600 -0.306 0.000 0.904 108 E CA -0.544 55.668 56.400 -0.312 0.000 1.157 108 E CB 0.286 29.651 29.700 -0.558 0.000 1.158 108 E HN 0.170 nan 8.360 nan 0.000 0.540 109 Y N 0.626 120.955 120.300 0.048 0.000 2.605 109 Y HA 0.696 5.246 4.550 -0.000 0.000 0.343 109 Y C -0.450 175.484 175.900 0.055 0.000 1.036 109 Y CA -1.400 56.726 58.100 0.043 0.000 1.065 109 Y CB 2.128 40.604 38.460 0.027 0.000 1.288 109 Y HN 0.101 nan 8.280 nan 0.000 0.481 110 A N 0.973 123.923 122.820 0.217 0.000 2.335 110 A HA 0.909 5.229 4.320 -0.000 0.000 0.304 110 A C -1.156 176.421 177.584 -0.010 0.000 1.118 110 A CA -0.372 51.680 52.037 0.025 0.000 0.757 110 A CB 0.485 19.518 19.000 0.055 0.000 1.188 110 A HN 0.900 nan 8.150 nan 0.000 0.460 111 A N 1.410 124.177 122.820 -0.089 0.000 2.380 111 A HA 1.011 5.331 4.320 -0.000 0.000 0.315 111 A C -0.115 177.425 177.584 -0.074 0.000 1.101 111 A CA -0.039 51.960 52.037 -0.063 0.000 0.771 111 A CB 1.543 20.508 19.000 -0.058 0.000 1.287 111 A HN 2.509 nan 8.150 nan 0.000 0.436 112 A N 0.670 123.470 122.820 -0.034 0.000 2.606 112 A HA 0.765 5.085 4.320 -0.000 0.000 0.293 112 A C -1.035 176.552 177.584 0.005 0.000 1.082 112 A CA -0.371 51.655 52.037 -0.017 0.000 0.685 112 A CB 1.321 20.316 19.000 -0.008 0.000 1.284 112 A HN 1.397 nan 8.150 nan 0.000 0.408 113 Q N 0.080 119.892 119.800 0.020 0.000 2.421 113 Q HA 0.844 5.183 4.340 -0.000 0.000 0.280 113 Q C -1.775 174.263 176.000 0.064 0.000 1.085 113 Q CA -0.957 54.864 55.803 0.031 0.000 0.807 113 Q CB 2.299 31.047 28.738 0.018 0.000 1.405 113 Q HN 0.626 nan 8.270 nan 0.000 0.419 114 V N 1.126 121.084 119.914 0.073 0.000 2.925 114 V HA 0.612 4.732 4.120 -0.000 0.000 0.311 114 V C -1.104 175.052 176.094 0.104 0.000 1.104 114 V CA -0.722 61.651 62.300 0.122 0.000 0.954 114 V CB 2.358 34.277 31.823 0.161 0.000 1.022 114 V HN 0.704 nan 8.190 nan 0.000 0.427 115 V N 5.005 125.015 119.914 0.161 0.000 2.569 115 V HA 0.529 4.649 4.120 -0.000 0.000 0.301 115 V C -0.601 175.627 176.094 0.223 0.000 1.044 115 V CA -0.335 62.050 62.300 0.143 0.000 0.874 115 V CB 1.876 33.753 31.823 0.090 0.000 1.002 115 V HN 0.684 nan 8.190 nan 0.000 0.424 116 I N 4.152 124.833 120.570 0.185 0.000 2.354 116 I HA 0.432 4.602 4.170 -0.000 0.000 0.292 116 I C 0.386 176.635 176.117 0.218 0.000 0.989 116 I CA -0.374 61.061 61.300 0.226 0.000 1.188 116 I CB 1.499 39.654 38.000 0.257 0.000 1.342 116 I HN 0.623 nan 8.210 nan 0.000 0.457 117 E N 4.596 124.914 120.200 0.197 0.000 2.283 117 E HA 0.517 4.867 4.350 -0.000 0.000 0.267 117 E C 0.444 177.120 176.600 0.126 0.000 1.045 117 E CA -0.705 55.789 56.400 0.158 0.000 0.884 117 E CB 0.774 30.563 29.700 0.148 0.000 1.106 117 E HN 0.644 nan 8.360 nan 0.000 0.408 118 R N 0.000 120.566 120.500 0.110 0.000 2.786 118 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 118 R CA 0.000 56.145 56.100 0.074 0.000 0.921 118 R CB 0.000 30.343 30.300 0.072 0.000 0.687 118 R HN 0.000 nan 8.270 nan 0.000 0.535