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 1f7t_1_A DATA FIRST_RESID 1 DATA SEQUENCE GIYGIGLDIT ELKRIASMAG RQKRFAERIL TRSELDQYYE LSEKRKNEFL DATA SEQUENCE AGRFAAKEAF SKAFGTGIGR QLSFQDIEIR KDQNGKPYII CTKLSPAAVH DATA SEQUENCE VSITHTKEYA AAQVVIERL 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 0.000 174.932 174.900 0.054 0.000 0.946 1 G CA 0.000 45.121 45.100 0.035 0.000 0.502 2 I N 1.093 121.687 120.570 0.040 0.000 2.353 2 I HA 0.277 4.448 4.170 0.000 0.000 0.293 2 I C 0.784 176.937 176.117 0.059 0.000 0.992 2 I CA -0.474 60.858 61.300 0.055 0.000 1.268 2 I CB 1.694 39.707 38.000 0.021 0.000 1.387 2 I HN 0.644 nan 8.210 nan 0.000 0.478 3 Y N 6.248 126.534 120.300 -0.023 0.000 2.231 3 Y HA 0.320 4.871 4.550 0.000 0.000 0.294 3 Y C 0.988 176.845 175.900 -0.072 0.000 1.120 3 Y CA 0.810 58.878 58.100 -0.053 0.000 1.141 3 Y CB 0.501 38.924 38.460 -0.061 0.000 1.022 3 Y HN 0.516 nan 8.280 nan 0.000 0.523 4 G N -0.004 108.799 108.800 0.006 0.000 2.547 4 G HA2 0.460 4.420 3.960 0.000 0.000 0.291 4 G HA3 0.460 4.420 3.960 0.000 0.000 0.291 4 G C -1.930 172.964 174.900 -0.010 0.000 1.471 4 G CA -0.353 44.694 45.100 -0.087 0.000 0.798 4 G HN 0.419 nan 8.290 nan 0.000 0.504 5 I N -1.904 118.645 120.570 -0.036 0.000 2.934 5 I HA 1.005 5.175 4.170 0.000 0.000 0.306 5 I C -0.040 176.062 176.117 -0.025 0.000 1.110 5 I CA -1.348 59.945 61.300 -0.013 0.000 1.019 5 I CB 2.598 40.593 38.000 -0.009 0.000 1.227 5 I HN 1.003 nan 8.210 nan 0.000 0.434 6 G N 3.430 112.224 108.800 -0.010 0.000 2.706 6 G HA2 0.649 4.609 3.960 0.000 0.000 0.297 6 G HA3 0.649 4.609 3.960 0.000 0.000 0.297 6 G C -2.273 172.629 174.900 0.004 0.000 1.403 6 G CA -0.617 44.476 45.100 -0.012 0.000 0.954 6 G HN 0.707 nan 8.290 nan 0.000 0.500 7 L N 1.107 122.332 121.223 0.002 0.000 2.422 7 L HA 0.856 5.196 4.340 0.000 0.000 0.264 7 L C -1.516 175.362 176.870 0.013 0.000 0.984 7 L CA -0.639 54.206 54.840 0.007 0.000 0.819 7 L CB 2.475 44.534 42.059 0.000 0.000 1.330 7 L HN 0.602 nan 8.230 nan 0.000 0.410 8 D N 4.417 124.830 120.400 0.020 0.000 2.859 8 D HA 0.436 5.076 4.640 0.000 0.000 0.223 8 D C -1.640 174.692 176.300 0.053 0.000 1.218 8 D CA -0.240 53.785 54.000 0.042 0.000 0.850 8 D CB 2.165 42.992 40.800 0.044 0.000 1.656 8 D HN 0.568 nan 8.370 nan 0.000 0.484 9 I N 1.936 122.552 120.570 0.075 0.000 2.498 9 I HA 0.282 4.452 4.170 0.000 0.000 0.290 9 I C -0.404 175.819 176.117 0.176 0.000 1.032 9 I CA -0.472 60.880 61.300 0.087 0.000 1.073 9 I CB 2.366 40.369 38.000 0.005 0.000 1.251 9 I HN 0.179 nan 8.210 nan 0.000 0.426 10 T N 4.310 119.005 114.554 0.234 0.000 2.848 10 T HA 0.213 4.563 4.350 0.000 0.000 0.285 10 T C -0.543 174.313 174.700 0.259 0.000 0.995 10 T CA -0.583 61.671 62.100 0.255 0.000 0.970 10 T CB 1.883 70.928 68.868 0.295 0.000 0.976 10 T HN 0.555 nan 8.240 nan 0.000 0.441 11 E N 3.556 123.866 120.200 0.183 0.000 2.223 11 E HA 0.176 4.526 4.350 0.000 0.000 0.282 11 E C 0.871 177.414 176.600 -0.094 0.000 1.046 11 E CA -0.378 56.006 56.400 -0.027 0.000 0.857 11 E CB 0.479 30.165 29.700 -0.024 0.000 1.055 11 E HN 0.566 nan 8.360 nan 0.000 0.409 12 L N 4.096 125.233 121.223 -0.143 0.000 2.079 12 L HA -0.266 4.074 4.340 0.000 0.000 0.210 12 L C 2.839 179.646 176.870 -0.106 0.000 1.081 12 L CA 2.002 56.792 54.840 -0.083 0.000 0.752 12 L CB -1.057 40.965 42.059 -0.063 0.000 0.896 12 L HN 0.631 nan 8.230 nan 0.000 0.433 13 K N 0.218 120.537 120.400 -0.136 0.000 2.103 13 K HA -0.194 4.126 4.320 0.000 0.000 0.207 13 K C 2.189 178.715 176.600 -0.122 0.000 1.048 13 K CA 1.377 57.594 56.287 -0.116 0.000 0.930 13 K CB -0.740 31.692 32.500 -0.115 0.000 0.716 13 K HN 0.221 nan 8.250 nan 0.000 0.444 14 R N -0.247 120.177 120.500 -0.127 0.000 2.075 14 R HA 0.013 4.353 4.340 0.000 0.000 0.232 14 R C 2.178 178.331 176.300 -0.244 0.000 1.126 14 R CA 1.355 57.366 56.100 -0.149 0.000 0.963 14 R CB -0.388 29.847 30.300 -0.108 0.000 0.858 14 R HN 0.428 nan 8.270 nan 0.000 0.435 15 I N 0.610 121.033 120.570 -0.245 0.000 2.286 15 I HA -0.210 3.960 4.170 0.000 0.000 0.248 15 I C 2.406 178.339 176.117 -0.307 0.000 1.115 15 I CA 1.208 62.310 61.300 -0.329 0.000 1.392 15 I CB -1.317 36.581 38.000 -0.170 0.000 1.065 15 I HN 0.104 nan 8.210 nan 0.000 0.418 16 A N 0.097 122.805 122.820 -0.186 0.000 1.898 16 A HA -0.136 4.184 4.320 0.000 0.000 0.216 16 A C 2.587 180.063 177.584 -0.181 0.000 1.181 16 A CA 1.822 53.775 52.037 -0.141 0.000 0.620 16 A CB -0.622 18.325 19.000 -0.088 0.000 0.819 16 A HN 0.391 nan 8.150 nan 0.000 0.442 17 S N -0.226 115.359 115.700 -0.192 0.000 2.348 17 S HA -0.167 4.303 4.470 0.000 0.000 0.221 17 S C 2.066 176.516 174.600 -0.250 0.000 1.033 17 S CA 1.885 59.978 58.200 -0.179 0.000 1.010 17 S CB -0.424 62.689 63.200 -0.146 0.000 0.891 17 S HN 0.575 nan 8.310 nan 0.000 0.442 18 M N 1.188 120.549 119.600 -0.398 0.000 2.117 18 M HA -0.096 4.384 4.480 0.000 0.000 0.262 18 M C 2.386 178.282 176.300 -0.674 0.000 1.065 18 M CA 1.289 56.251 55.300 -0.563 0.000 1.114 18 M CB -0.693 31.390 32.600 -0.861 0.000 1.361 18 M HN 0.383 nan 8.290 nan 0.000 0.408 19 A N 1.067 123.433 122.820 -0.757 0.000 1.844 19 A HA -0.141 4.179 4.320 0.000 0.000 0.214 19 A C 2.355 179.857 177.584 -0.137 0.000 1.217 19 A CA 2.159 53.952 52.037 -0.406 0.000 0.644 19 A CB -1.836 17.061 19.000 -0.172 0.000 0.850 19 A HN 0.513 nan 8.150 nan 0.000 0.456 20 G N -0.878 107.867 108.800 -0.092 0.000 2.550 20 G HA2 -0.290 3.670 3.960 0.000 0.000 0.222 20 G HA3 -0.290 3.670 3.960 0.000 0.000 0.222 20 G C 1.362 176.239 174.900 -0.038 0.000 1.113 20 G CA 1.430 46.507 45.100 -0.039 0.000 0.748 20 G HN 0.500 nan 8.290 nan 0.000 0.585 21 R N 0.421 120.876 120.500 -0.075 0.000 4.464 21 R HA 0.360 4.700 4.340 0.000 0.000 0.229 21 R C 1.007 177.292 176.300 -0.025 0.000 1.916 21 R CA 0.232 56.301 56.100 -0.052 0.000 1.601 21 R CB -0.694 29.564 30.300 -0.072 0.000 1.315 21 R HN 0.543 nan 8.270 nan 0.000 0.725 22 Q N -0.771 119.033 119.800 0.006 0.000 1.574 22 Q HA 0.175 4.515 4.340 0.000 0.000 0.144 22 Q C -0.396 175.639 176.000 0.058 0.000 0.487 22 Q CA 0.273 56.103 55.803 0.045 0.000 0.812 22 Q CB 0.397 29.189 28.738 0.090 0.000 0.864 22 Q HN 0.092 nan 8.270 nan 0.000 0.188 23 K N 0.403 120.852 120.400 0.082 0.000 3.038 23 K HA -0.092 4.228 4.320 0.000 0.000 0.227 23 K C 0.272 176.927 176.600 0.091 0.000 1.363 23 K CA 1.126 57.461 56.287 0.080 0.000 0.748 23 K CB -1.957 nan 32.500 nan 0.000 2.177 23 K HN 0.277 nan 8.250 nan 0.000 0.557 24 R N -2.038 118.530 120.500 0.113 0.000 2.425 24 R HA 0.378 4.718 4.340 0.000 0.000 0.299 24 R C 1.330 177.680 176.300 0.083 0.000 0.830 24 R CA 0.620 56.773 56.100 0.088 0.000 1.052 24 R CB -0.087 30.253 30.300 0.068 0.000 1.747 24 R HN 0.450 nan 8.270 nan 0.000 0.472 25 F N 1.248 121.185 119.950 -0.022 0.000 2.051 25 F HA -0.050 4.477 4.527 0.000 0.000 0.296 25 F C 2.065 177.792 175.800 -0.122 0.000 1.122 25 F CA 2.370 60.331 58.000 -0.064 0.000 1.201 25 F CB -0.096 38.862 39.000 -0.071 0.000 0.978 25 F HN 0.118 nan 8.300 nan 0.000 0.472 26 A N -0.054 122.731 122.820 -0.058 0.000 1.902 26 A HA -0.211 4.109 4.320 0.000 0.000 0.217 26 A C 1.888 179.250 177.584 -0.369 0.000 1.181 26 A CA 1.961 53.805 52.037 -0.321 0.000 0.623 26 A CB -0.832 17.964 19.000 -0.339 0.000 0.818 26 A HN 0.500 nan 8.150 nan 0.000 0.443 27 E N -0.482 119.607 120.200 -0.185 0.000 2.268 27 E HA -0.057 4.293 4.350 0.000 0.000 0.195 27 E C 2.108 178.618 176.600 -0.150 0.000 0.995 27 E CA 0.801 57.126 56.400 -0.125 0.000 0.836 27 E CB -0.156 29.544 29.700 0.001 0.000 0.763 27 E HN 0.588 nan 8.360 nan 0.000 0.491 28 R N -0.202 120.172 120.500 -0.209 0.000 2.127 28 R HA 0.069 4.409 4.340 0.000 0.000 0.217 28 R C 1.614 177.741 176.300 -0.288 0.000 1.074 28 R CA 0.575 56.566 56.100 -0.182 0.000 0.991 28 R CB 0.105 30.314 30.300 -0.152 0.000 0.895 28 R HN 0.150 nan 8.270 nan 0.000 0.450 29 I N 0.822 121.054 120.570 -0.563 0.000 2.480 29 I HA -0.024 4.146 4.170 0.000 0.000 0.251 29 I C 0.973 176.867 176.117 -0.371 0.000 1.124 29 I CA 0.943 61.806 61.300 -0.727 0.000 1.444 29 I CB -0.517 36.940 38.000 -0.906 0.000 1.098 29 I HN 0.035 nan 8.210 nan 0.000 0.428 30 L N 0.844 121.883 121.223 -0.308 0.000 2.334 30 L HA 0.308 4.648 4.340 0.000 0.000 0.275 30 L C 0.833 177.627 176.870 -0.126 0.000 1.036 30 L CA -0.529 54.192 54.840 -0.199 0.000 0.807 30 L CB 1.412 43.333 42.059 -0.232 0.000 1.231 30 L HN 0.128 nan 8.230 nan 0.000 0.438 31 T N -1.956 112.549 114.554 -0.081 0.000 2.788 31 T HA 0.198 4.548 4.350 0.000 0.000 0.280 31 T C 1.081 175.760 174.700 -0.036 0.000 0.984 31 T CA -0.453 61.615 62.100 -0.053 0.000 0.972 31 T CB 1.236 70.075 68.868 -0.049 0.000 1.039 31 T HN 0.675 nan 8.240 nan 0.000 0.530 32 R N 0.113 120.604 120.500 -0.015 0.000 2.083 32 R HA -0.115 4.225 4.340 0.000 0.000 0.237 32 R C 2.525 178.833 176.300 0.013 0.000 1.137 32 R CA 1.970 58.076 56.100 0.009 0.000 0.951 32 R CB -0.809 29.501 30.300 0.016 0.000 0.851 32 R HN 0.714 nan 8.270 nan 0.000 0.434 33 S N 0.533 116.236 115.700 0.006 0.000 2.368 33 S HA -0.145 4.325 4.470 0.000 0.000 0.225 33 S C 1.619 176.234 174.600 0.025 0.000 1.030 33 S CA 1.565 59.773 58.200 0.013 0.000 0.999 33 S CB -0.154 63.049 63.200 0.005 0.000 0.844 33 S HN 0.463 nan 8.310 nan 0.000 0.459 34 E N 0.840 121.060 120.200 0.033 0.000 2.106 34 E HA -0.047 4.303 4.350 0.000 0.000 0.192 34 E C 2.022 178.642 176.600 0.034 0.000 0.984 34 E CA 0.736 57.208 56.400 0.119 0.000 0.806 34 E CB -0.237 29.531 29.700 0.113 0.000 0.750 34 E HN 0.400 nan 8.360 nan 0.000 0.458 35 L N 0.941 122.122 121.223 -0.070 0.000 2.083 35 L HA -0.203 4.137 4.340 0.000 0.000 0.209 35 L C 2.311 179.077 176.870 -0.173 0.000 1.083 35 L CA 1.165 55.859 54.840 -0.242 0.000 0.752 35 L CB -0.301 41.649 42.059 -0.182 0.000 0.899 35 L HN 0.141 nan 8.230 nan 0.000 0.433 36 D N -0.238 120.159 120.400 -0.004 0.000 2.123 36 D HA -0.235 4.405 4.640 0.000 0.000 0.196 36 D C 2.214 178.504 176.300 -0.016 0.000 0.992 36 D CA 1.521 55.556 54.000 0.058 0.000 0.833 36 D CB 0.141 40.968 40.800 0.046 0.000 0.954 36 D HN 0.338 nan 8.370 nan 0.000 0.455 37 Q N -1.418 118.323 119.800 -0.099 0.000 2.083 37 Q HA -0.127 4.213 4.340 0.000 0.000 0.198 37 Q C 2.005 177.765 176.000 -0.401 0.000 0.969 37 Q CA 1.041 56.714 55.803 -0.218 0.000 0.838 37 Q CB -0.345 28.256 28.738 -0.228 0.000 0.900 37 Q HN 0.484 nan 8.270 nan 0.000 0.436 38 Y N 0.155 120.045 120.300 -0.684 0.000 2.128 38 Y HA -0.325 4.225 4.550 0.000 0.000 0.284 38 Y C 1.601 177.273 175.900 -0.380 0.000 1.154 38 Y CA 1.571 59.244 58.100 -0.712 0.000 1.149 38 Y CB -0.106 37.994 38.460 -0.599 0.000 0.976 38 Y HN 0.091 nan 8.280 nan 0.000 0.505 39 Y N 0.704 120.933 120.300 -0.120 0.000 2.483 39 Y HA -0.145 4.406 4.550 0.000 0.000 0.291 39 Y C 2.058 177.842 175.900 -0.193 0.000 1.143 39 Y CA 1.128 59.131 58.100 -0.161 0.000 1.289 39 Y CB -0.396 38.045 38.460 -0.031 0.000 0.983 39 Y HN 0.245 nan 8.280 nan 0.000 0.556 40 E N -0.019 120.141 120.200 -0.065 0.000 2.478 40 E HA 0.095 4.445 4.350 0.000 0.000 0.194 40 E C 0.339 176.858 176.600 -0.134 0.000 1.045 40 E CA 0.213 56.564 56.400 -0.082 0.000 0.868 40 E CB 0.025 29.681 29.700 -0.074 0.000 0.885 40 E HN 0.376 nan 8.360 nan 0.000 0.505 41 L N 1.154 122.243 121.223 -0.223 0.000 2.399 41 L HA 0.183 4.523 4.340 0.000 0.000 0.265 41 L C 1.026 177.784 176.870 -0.186 0.000 1.089 41 L CA -0.664 54.047 54.840 -0.216 0.000 0.802 41 L CB 0.929 42.817 42.059 -0.286 0.000 1.180 41 L HN -0.083 nan 8.230 nan 0.000 0.454 42 S N -0.597 115.025 115.700 -0.129 0.000 2.608 42 S HA 0.025 4.496 4.470 0.000 0.000 0.261 42 S C 0.876 175.409 174.600 -0.110 0.000 1.314 42 S CA -0.361 57.779 58.200 -0.099 0.000 0.992 42 S CB 1.066 64.226 63.200 -0.066 0.000 0.935 42 S HN 0.770 nan 8.310 nan 0.000 0.564 43 E N 0.820 120.972 120.200 -0.081 0.000 2.085 43 E HA -0.249 4.101 4.350 0.000 0.000 0.194 43 E C 2.005 178.578 176.600 -0.045 0.000 0.994 43 E CA 1.577 57.937 56.400 -0.067 0.000 0.801 43 E CB -0.182 29.494 29.700 -0.040 0.000 0.743 43 E HN 0.784 nan 8.360 nan 0.000 0.453 44 K N 0.164 120.542 120.400 -0.037 0.000 2.002 44 K HA -0.160 4.160 4.320 0.000 0.000 0.209 44 K C 2.260 178.854 176.600 -0.010 0.000 1.048 44 K CA 1.151 57.426 56.287 -0.020 0.000 0.930 44 K CB 0.028 32.514 32.500 -0.022 0.000 0.714 44 K HN -0.045 nan 8.250 nan 0.000 0.438 45 R N 1.080 121.563 120.500 -0.028 0.000 2.120 45 R HA -0.069 4.271 4.340 0.000 0.000 0.234 45 R C 2.158 178.476 176.300 0.029 0.000 1.123 45 R CA 1.260 57.354 56.100 -0.011 0.000 0.975 45 R CB -0.262 30.012 30.300 -0.044 0.000 0.866 45 R HN 0.325 nan 8.270 nan 0.000 0.446 46 K N 0.542 120.912 120.400 -0.050 0.000 2.032 46 K HA -0.140 4.180 4.320 0.000 0.000 0.209 46 K C 1.900 178.657 176.600 0.262 0.000 1.048 46 K CA 1.323 57.584 56.287 -0.045 0.000 0.927 46 K CB -0.244 32.051 32.500 -0.342 0.000 0.712 46 K HN 0.236 nan 8.250 nan 0.000 0.441 47 N N 1.378 120.171 118.700 0.155 0.000 2.120 47 N HA -0.201 4.539 4.740 0.000 0.000 0.188 47 N C 1.388 177.002 175.510 0.175 0.000 1.024 47 N CA 1.371 54.517 53.050 0.159 0.000 0.852 47 N CB 0.158 38.687 38.487 0.070 0.000 1.003 47 N HN 0.295 nan 8.380 nan 0.000 0.424 48 E N -0.361 119.927 120.200 0.148 0.000 2.072 48 E HA -0.163 4.188 4.350 0.000 0.000 0.191 48 E C 1.773 178.514 176.600 0.234 0.000 0.985 48 E CA 0.934 57.419 56.400 0.142 0.000 0.801 48 E CB -0.280 29.424 29.700 0.006 0.000 0.750 48 E HN 0.363 nan 8.360 nan 0.000 0.452 49 F N 1.348 121.362 119.950 0.107 0.000 2.102 49 F HA -0.184 4.343 4.527 0.000 0.000 0.298 49 F C 2.104 177.997 175.800 0.155 0.000 1.105 49 F CA 0.938 59.019 58.000 0.135 0.000 1.239 49 F CB -0.074 39.012 39.000 0.142 0.000 0.991 49 F HN -0.005 nan 8.300 nan 0.000 0.474 50 L N 0.735 122.192 121.223 0.390 0.000 2.056 50 L HA 0.007 4.347 4.340 0.000 0.000 0.207 50 L C 2.434 179.385 176.870 0.135 0.000 1.078 50 L CA 2.017 56.978 54.840 0.201 0.000 0.749 50 L CB -1.403 40.806 42.059 0.249 0.000 0.901 50 L HN 0.162 nan 8.230 nan 0.000 0.433 51 A N -0.545 122.377 122.820 0.170 0.000 1.902 51 A HA -0.073 4.247 4.320 0.000 0.000 0.217 51 A C 2.337 180.022 177.584 0.169 0.000 1.181 51 A CA 1.561 53.702 52.037 0.172 0.000 0.623 51 A CB -1.564 17.530 19.000 0.157 0.000 0.818 51 A HN 0.521 nan 8.150 nan 0.000 0.443 52 G N -0.912 107.971 108.800 0.139 0.000 2.418 52 G HA2 -0.209 3.752 3.960 0.000 0.000 0.217 52 G HA3 -0.209 3.752 3.960 0.000 0.000 0.217 52 G C 1.723 176.589 174.900 -0.056 0.000 1.158 52 G CA 1.125 46.245 45.100 0.035 0.000 0.771 52 G HN 0.433 nan 8.290 nan 0.000 0.545 53 R N -0.348 120.065 120.500 -0.145 0.000 2.075 53 R HA 0.086 4.426 4.340 0.000 0.000 0.232 53 R C 2.138 178.410 176.300 -0.046 0.000 1.126 53 R CA 0.751 56.740 56.100 -0.184 0.000 0.963 53 R CB -1.024 29.086 30.300 -0.317 0.000 0.858 53 R HN 0.414 nan 8.270 nan 0.000 0.435 54 F N 0.461 120.347 119.950 -0.106 0.000 2.095 54 F HA -0.191 4.336 4.527 0.000 0.000 0.298 54 F C 2.010 177.847 175.800 0.062 0.000 1.104 54 F CA 1.705 59.681 58.000 -0.041 0.000 1.232 54 F CB -0.405 38.591 39.000 -0.005 0.000 0.987 54 F HN 0.084 nan 8.300 nan 0.000 0.475 55 A N 0.294 123.210 122.820 0.159 0.000 1.902 55 A HA -0.081 4.240 4.320 0.000 0.000 0.217 55 A C 2.371 179.950 177.584 -0.009 0.000 1.181 55 A CA 1.765 53.846 52.037 0.074 0.000 0.623 55 A CB -1.560 17.494 19.000 0.090 0.000 0.818 55 A HN 0.512 nan 8.150 nan 0.000 0.443 56 A N -0.190 122.619 122.820 -0.018 0.000 1.902 56 A HA -0.151 4.169 4.320 0.000 0.000 0.217 56 A C 2.120 179.714 177.584 0.018 0.000 1.181 56 A CA 1.783 53.814 52.037 -0.009 0.000 0.623 56 A CB -0.404 18.569 19.000 -0.045 0.000 0.818 56 A HN 0.542 nan 8.150 nan 0.000 0.443 57 K N -0.580 119.811 120.400 -0.014 0.000 2.097 57 K HA -0.084 4.236 4.320 0.000 0.000 0.205 57 K C 1.927 178.528 176.600 0.002 0.000 1.050 57 K CA 1.133 57.436 56.287 0.026 0.000 0.938 57 K CB -0.084 32.486 32.500 0.115 0.000 0.718 57 K HN 0.366 nan 8.250 nan 0.000 0.442 58 E N 0.830 120.967 120.200 -0.106 0.000 2.077 58 E HA -0.147 4.203 4.350 0.000 0.000 0.193 58 E C 2.072 178.649 176.600 -0.040 0.000 0.989 58 E CA 1.183 57.497 56.400 -0.144 0.000 0.800 58 E CB -0.190 29.369 29.700 -0.235 0.000 0.746 58 E HN 0.286 nan 8.360 nan 0.000 0.452 59 A N 0.745 123.565 122.820 0.000 0.000 1.902 59 A HA -0.178 4.142 4.320 0.000 0.000 0.217 59 A C 2.106 179.717 177.584 0.045 0.000 1.181 59 A CA 1.286 53.338 52.037 0.025 0.000 0.623 59 A CB -0.843 18.180 19.000 0.039 0.000 0.818 59 A HN 0.293 nan 8.150 nan 0.000 0.443 60 F N 1.985 121.915 119.950 -0.032 0.000 2.134 60 F HA -0.208 4.319 4.527 0.000 0.000 0.299 60 F C 2.734 178.540 175.800 0.010 0.000 1.097 60 F CA 2.082 60.075 58.000 -0.012 0.000 1.264 60 F CB -0.271 38.694 39.000 -0.059 0.000 1.001 60 F HN 0.321 nan 8.300 nan 0.000 0.479 61 S N -0.326 115.404 115.700 0.050 0.000 2.419 61 S HA -0.193 4.277 4.470 0.000 0.000 0.233 61 S C 1.900 176.489 174.600 -0.018 0.000 1.016 61 S CA 1.189 59.383 58.200 -0.010 0.000 0.974 61 S CB -0.604 62.555 63.200 -0.068 0.000 0.786 61 S HN 0.518 nan 8.310 nan 0.000 0.492 62 K N 1.365 121.740 120.400 -0.042 0.000 2.076 62 K HA 0.238 4.558 4.320 0.000 0.000 0.204 62 K C 2.565 179.133 176.600 -0.053 0.000 1.051 62 K CA 0.941 57.207 56.287 -0.035 0.000 0.949 62 K CB -0.444 32.039 32.500 -0.028 0.000 0.726 62 K HN 0.459 nan 8.250 nan 0.000 0.443 63 A N 0.866 123.630 122.820 -0.093 0.000 1.930 63 A HA -0.151 4.169 4.320 0.000 0.000 0.217 63 A C 1.894 179.450 177.584 -0.046 0.000 1.175 63 A CA 1.024 53.005 52.037 -0.093 0.000 0.627 63 A CB -0.607 18.316 19.000 -0.128 0.000 0.815 63 A HN 0.317 nan 8.150 nan 0.000 0.443 64 F N 0.338 120.096 119.950 -0.319 0.000 2.365 64 F HA 0.181 4.708 4.527 0.000 0.000 0.300 64 F C 1.818 177.626 175.800 0.013 0.000 1.090 64 F CA 1.222 59.104 58.000 -0.197 0.000 1.408 64 F CB -0.078 38.712 39.000 -0.350 0.000 1.060 64 F HN 0.412 nan 8.300 nan 0.000 0.534 65 G N -0.789 108.015 108.800 0.006 0.000 2.176 65 G HA2 -0.358 3.602 3.960 0.000 0.000 0.253 65 G HA3 -0.358 3.602 3.960 0.000 0.000 0.253 65 G C 1.005 175.895 174.900 -0.015 0.000 0.979 65 G CA 0.903 45.967 45.100 -0.060 0.000 0.641 65 G HN 0.608 nan 8.290 nan 0.000 0.530 66 T N -2.443 112.161 114.554 0.082 0.000 2.955 66 T HA 0.545 4.896 4.350 0.000 0.000 0.251 66 T C 1.959 176.691 174.700 0.053 0.000 1.002 66 T CA 1.440 63.593 62.100 0.088 0.000 0.970 66 T CB 1.028 70.011 68.868 0.191 0.000 1.091 66 T HN 2.326 nan 8.240 nan 0.000 0.495 67 G N 2.022 110.848 108.800 0.043 0.000 2.828 67 G HA2 -0.052 3.908 3.960 0.000 0.000 0.463 67 G HA3 -0.052 3.908 3.960 0.000 0.000 0.463 67 G C -0.672 174.183 174.900 -0.076 0.000 1.394 67 G CA -0.513 44.572 45.100 -0.024 0.000 0.862 67 G HN 0.467 nan 8.290 nan 0.000 0.540 68 I N 2.198 122.662 120.570 -0.178 0.000 2.441 68 I HA 0.591 4.761 4.170 0.000 0.000 0.287 68 I C 1.349 177.370 176.117 -0.161 0.000 1.049 68 I CA 1.515 62.634 61.300 -0.303 0.000 1.381 68 I CB -0.045 37.558 38.000 -0.661 0.000 1.409 68 I HN 1.594 nan 8.210 nan 0.000 0.523 69 G N 4.357 113.080 108.800 -0.128 0.000 2.498 69 G HA2 0.280 4.241 3.960 0.000 0.000 0.181 69 G HA3 0.280 4.241 3.960 0.000 0.000 0.181 69 G C 0.709 175.588 174.900 -0.035 0.000 1.169 69 G CA 0.094 45.161 45.100 -0.055 0.000 0.992 69 G HN 0.479 nan 8.290 nan 0.000 0.490 70 R N -0.217 120.279 120.500 -0.007 0.000 2.127 70 R HA 0.031 4.371 4.340 0.000 0.000 0.238 70 R C 2.309 178.616 176.300 0.012 0.000 1.134 70 R CA 2.650 58.752 56.100 0.004 0.000 0.975 70 R CB -1.410 28.898 30.300 0.013 0.000 0.865 70 R HN 0.692 nan 8.270 nan 0.000 0.447 71 Q N -1.591 118.228 119.800 0.031 0.000 2.424 71 Q HA 0.299 4.639 4.340 0.000 0.000 0.204 71 Q C -0.415 175.614 176.000 0.049 0.000 0.933 71 Q CA 0.270 56.118 55.803 0.076 0.000 0.929 71 Q CB 0.504 29.328 28.738 0.143 0.000 1.037 71 Q HN 0.399 nan 8.270 nan 0.000 0.511 72 L N -0.366 120.837 121.223 -0.034 0.000 2.588 72 L HA 0.395 4.735 4.340 0.000 0.000 0.263 72 L C -1.416 175.342 176.870 -0.186 0.000 0.935 72 L CA -0.296 54.458 54.840 -0.143 0.000 0.891 72 L CB 2.359 44.287 42.059 -0.219 0.000 1.318 72 L HN -0.146 nan 8.230 nan 0.000 0.409 73 S N 2.963 118.555 115.700 -0.181 0.000 2.638 73 S HA 0.533 5.003 4.470 0.000 0.000 0.298 73 S C 0.937 175.417 174.600 -0.199 0.000 1.111 73 S CA -0.379 57.713 58.200 -0.181 0.000 1.027 73 S CB 0.703 63.857 63.200 -0.076 0.000 1.064 73 S HN 0.501 nan 8.310 nan 0.000 0.525 74 F N 1.651 121.536 119.950 -0.109 0.000 2.202 74 F HA -0.060 4.467 4.527 0.000 0.000 0.301 74 F C 2.601 178.312 175.800 -0.149 0.000 1.082 74 F CA 1.116 59.031 58.000 -0.142 0.000 1.313 74 F CB -0.167 38.746 39.000 -0.146 0.000 1.024 74 F HN 0.548 nan 8.300 nan 0.000 0.495 75 Q N -0.127 119.707 119.800 0.057 0.000 2.364 75 Q HA -0.125 4.215 4.340 0.000 0.000 0.207 75 Q C 1.157 177.117 176.000 -0.067 0.000 0.970 75 Q CA 0.934 56.729 55.803 -0.013 0.000 0.888 75 Q CB -0.437 28.296 28.738 -0.009 0.000 0.951 75 Q HN 0.452 nan 8.270 nan 0.000 0.469 76 D N -0.021 120.316 120.400 -0.106 0.000 2.355 76 D HA 0.094 4.734 4.640 0.000 0.000 0.218 76 D C 0.305 176.466 176.300 -0.231 0.000 1.004 76 D CA 0.352 54.258 54.000 -0.155 0.000 0.880 76 D CB 0.579 41.270 40.800 -0.182 0.000 0.911 76 D HN 0.248 nan 8.370 nan 0.000 0.528 77 I N 0.548 120.978 120.570 -0.235 0.000 2.465 77 I HA 0.286 4.456 4.170 0.000 0.000 0.291 77 I C -0.162 175.816 176.117 -0.232 0.000 1.014 77 I CA -0.772 60.325 61.300 -0.339 0.000 1.093 77 I CB 2.514 40.261 38.000 -0.421 0.000 1.267 77 I HN -0.315 nan 8.210 nan 0.000 0.431 78 E N 5.888 125.943 120.200 -0.242 0.000 2.256 78 E HA 0.587 4.937 4.350 0.000 0.000 0.268 78 E C -1.640 174.822 176.600 -0.229 0.000 0.877 78 E CA -0.730 55.557 56.400 -0.188 0.000 0.757 78 E CB 1.998 31.615 29.700 -0.138 0.000 1.183 78 E HN 0.424 nan 8.360 nan 0.000 0.418 79 I N 3.647 124.083 120.570 -0.224 0.000 2.392 79 I HA 0.446 4.616 4.170 0.000 0.000 0.295 79 I C 0.176 176.106 176.117 -0.313 0.000 0.985 79 I CA -0.140 60.996 61.300 -0.275 0.000 1.221 79 I CB 1.434 39.299 38.000 -0.226 0.000 1.366 79 I HN 0.515 nan 8.210 nan 0.000 0.467 80 R N 4.138 124.313 120.500 -0.541 0.000 2.869 80 R HA 0.663 5.003 4.340 0.000 0.000 0.263 80 R C -1.041 174.951 176.300 -0.514 0.000 1.066 80 R CA -1.231 54.552 56.100 -0.528 0.000 0.960 80 R CB 2.082 31.969 30.300 -0.690 0.000 1.221 80 R HN 0.385 nan 8.270 nan 0.000 0.474 81 K N 1.227 121.513 120.400 -0.191 0.000 2.324 81 K HA 0.189 4.509 4.320 0.000 0.000 0.253 81 K C -0.943 175.778 176.600 0.201 0.000 0.932 81 K CA -0.826 55.469 56.287 0.014 0.000 0.799 81 K CB 1.624 34.148 32.500 0.041 0.000 1.154 81 K HN 0.593 nan 8.250 nan 0.000 0.425 82 D N 0.712 121.302 120.400 0.315 0.000 2.440 82 D HA -0.041 4.599 4.640 0.000 0.000 0.269 82 D C 0.735 177.116 176.300 0.136 0.000 1.249 82 D CA -0.054 54.103 54.000 0.263 0.000 1.055 82 D CB 0.473 41.371 40.800 0.164 0.000 1.104 82 D HN 0.400 nan 8.370 nan 0.000 0.561 83 Q N -1.206 118.648 119.800 0.090 0.000 2.364 83 Q HA -0.056 4.284 4.340 0.000 0.000 0.209 83 Q C 0.686 176.720 176.000 0.056 0.000 0.977 83 Q CA 0.723 56.563 55.803 0.063 0.000 0.885 83 Q CB -0.197 28.567 28.738 0.043 0.000 0.941 83 Q HN 0.397 nan 8.270 nan 0.000 0.464 84 N N -0.746 117.991 118.700 0.062 0.000 2.280 84 N HA 0.047 4.787 4.740 0.000 0.000 0.192 84 N C 0.772 176.319 175.510 0.062 0.000 1.109 84 N CA 0.882 53.965 53.050 0.055 0.000 0.855 84 N CB 1.336 39.853 38.487 0.050 0.000 0.974 84 N HN 0.374 nan 8.380 nan 0.000 0.482 85 G N 1.192 110.037 108.800 0.075 0.000 2.157 85 G HA2 -0.294 3.666 3.960 0.000 0.000 0.248 85 G HA3 -0.294 3.666 3.960 0.000 0.000 0.248 85 G C 0.173 175.123 174.900 0.083 0.000 0.979 85 G CA 0.240 45.385 45.100 0.074 0.000 0.650 85 G HN 0.354 nan 8.290 nan 0.000 0.529 86 K N 2.142 122.604 120.400 0.103 0.000 2.312 86 K HA 0.520 4.841 4.320 0.000 0.000 0.287 86 K C -1.824 174.865 176.600 0.148 0.000 1.062 86 K CA -2.212 54.144 56.287 0.116 0.000 0.934 86 K CB 0.971 33.542 32.500 0.118 0.000 1.027 86 K HN 0.150 nan 8.250 nan 0.000 0.478 87 P HA 0.113 nan 4.420 nan 0.000 0.275 87 P C -1.382 175.988 177.300 0.117 0.000 1.228 87 P CA -0.125 62.996 63.100 0.036 0.000 0.786 87 P CB 0.260 31.957 31.700 -0.005 0.000 0.927 88 Y N 0.006 120.304 120.300 -0.003 0.000 2.588 88 Y HA 0.714 5.264 4.550 0.000 0.000 0.343 88 Y C -1.130 174.742 175.900 -0.047 0.000 1.065 88 Y CA -1.573 56.517 58.100 -0.016 0.000 1.038 88 Y CB 0.926 39.376 38.460 -0.018 0.000 1.297 88 Y HN 0.134 nan 8.280 nan 0.000 0.467 89 I N 3.552 124.178 120.570 0.092 0.000 2.460 89 I HA 0.389 4.559 4.170 0.000 0.000 0.298 89 I C -0.909 175.209 176.117 0.002 0.000 0.989 89 I CA -1.025 60.234 61.300 -0.069 0.000 1.173 89 I CB 1.693 39.610 38.000 -0.138 0.000 1.338 89 I HN 0.480 nan 8.210 nan 0.000 0.456 90 I N 5.198 125.707 120.570 -0.101 0.000 2.418 90 I HA 0.271 4.441 4.170 0.000 0.000 0.287 90 I C -0.704 175.297 176.117 -0.193 0.000 1.008 90 I CA -0.455 60.807 61.300 -0.062 0.000 1.104 90 I CB 1.435 39.431 38.000 -0.006 0.000 1.264 90 I HN 0.548 nan 8.210 nan 0.000 0.438 91 C N 5.890 125.075 119.300 -0.191 0.000 2.446 91 C HA 0.348 4.808 4.460 0.000 0.000 0.329 91 C C 1.612 176.525 174.990 -0.129 0.000 1.166 91 C CA -0.266 58.595 59.018 -0.262 0.000 1.341 91 C CB 0.600 28.061 27.740 -0.465 0.000 1.970 91 C HN 0.981 nan 8.230 nan 0.000 0.452 92 T N 1.176 115.660 114.554 -0.117 0.000 3.052 92 T HA -0.114 4.237 4.350 0.000 0.000 0.270 92 T C 1.108 175.786 174.700 -0.037 0.000 1.147 92 T CA 1.258 63.319 62.100 -0.065 0.000 1.089 92 T CB -0.299 68.532 68.868 -0.062 0.000 0.875 92 T HN 0.850 nan 8.240 nan 0.000 0.541 93 K N 0.268 120.647 120.400 -0.035 0.000 2.358 93 K HA 0.329 4.650 4.320 0.000 0.000 0.197 93 K C -0.315 176.342 176.600 0.095 0.000 1.025 93 K CA -0.043 56.266 56.287 0.036 0.000 1.104 93 K CB 0.214 32.729 32.500 0.026 0.000 0.855 93 K HN 0.397 nan 8.250 nan 0.000 0.531 94 L N -4.676 116.589 121.223 0.070 0.000 2.892 94 L HA 0.386 4.726 4.340 0.000 0.000 0.269 94 L C -0.465 176.426 176.870 0.035 0.000 1.058 94 L CA -1.059 53.821 54.840 0.068 0.000 0.923 94 L CB 1.082 43.214 42.059 0.121 0.000 1.518 94 L HN -0.300 nan 8.230 nan 0.000 0.402 95 S N 1.280 116.992 115.700 0.021 0.000 2.548 95 S HA 0.470 4.940 4.470 0.000 0.000 0.277 95 S C -1.374 173.229 174.600 0.004 0.000 1.315 95 S CA -0.696 57.507 58.200 0.005 0.000 1.050 95 S CB 0.531 63.728 63.200 -0.004 0.000 0.918 95 S HN 0.719 nan 8.310 nan 0.000 0.497 96 P HA -0.044 nan 4.420 nan 0.000 0.222 96 P C 1.082 178.343 177.300 -0.065 0.000 1.147 96 P CA 0.992 64.081 63.100 -0.017 0.000 0.790 96 P CB -0.071 31.623 31.700 -0.011 0.000 0.780 97 A N 0.705 123.490 122.820 -0.059 0.000 2.019 97 A HA 0.038 4.358 4.320 0.000 0.000 0.219 97 A C 2.318 179.853 177.584 -0.082 0.000 1.164 97 A CA 1.656 53.651 52.037 -0.069 0.000 0.644 97 A CB -1.212 17.770 19.000 -0.031 0.000 0.805 97 A HN 0.265 nan 8.150 nan 0.000 0.449 98 A N -0.953 121.837 122.820 -0.049 0.000 2.251 98 A HA 0.470 4.790 4.320 0.000 0.000 0.209 98 A C 0.494 178.052 177.584 -0.043 0.000 1.187 98 A CA 0.320 52.348 52.037 -0.014 0.000 0.823 98 A CB -0.109 18.901 19.000 0.016 0.000 0.846 98 A HN 0.262 nan 8.150 nan 0.000 0.486 99 V N 1.425 121.251 119.914 -0.146 0.000 2.513 99 V HA 0.422 4.542 4.120 0.000 0.000 0.299 99 V C -0.668 175.188 176.094 -0.395 0.000 1.035 99 V CA -0.758 61.484 62.300 -0.098 0.000 0.889 99 V CB 1.402 33.294 31.823 0.115 0.000 0.988 99 V HN 0.475 nan 8.190 nan 0.000 0.440 100 H N 2.325 121.471 119.070 0.127 0.000 2.679 100 H HA 0.781 5.337 4.556 0.000 0.000 0.360 100 H C -1.051 174.342 175.328 0.108 0.000 1.105 100 H CA -0.433 55.676 56.048 0.103 0.000 1.196 100 H CB 2.568 32.374 29.762 0.073 0.000 1.636 100 H HN 0.508 nan 8.280 nan 0.000 0.531 101 V N 1.373 121.404 119.914 0.195 0.000 3.114 101 V HA 0.612 4.733 4.120 0.000 0.000 0.308 101 V C -1.097 175.060 176.094 0.105 0.000 1.168 101 V CA -0.384 61.998 62.300 0.136 0.000 1.015 101 V CB 2.524 34.409 31.823 0.105 0.000 1.050 101 V HN 0.795 nan 8.190 nan 0.000 0.433 102 S N 4.442 120.185 115.700 0.071 0.000 2.540 102 S HA 0.804 5.274 4.470 0.000 0.000 0.275 102 S C -1.442 173.170 174.600 0.020 0.000 1.123 102 S CA -0.551 57.679 58.200 0.051 0.000 0.907 102 S CB 1.385 64.614 63.200 0.047 0.000 1.081 102 S HN 0.672 nan 8.310 nan 0.000 0.476 103 I N 2.393 122.968 120.570 0.008 0.000 2.608 103 I HA 0.561 4.731 4.170 0.000 0.000 0.295 103 I C -0.136 175.950 176.117 -0.051 0.000 1.049 103 I CA -0.534 60.740 61.300 -0.045 0.000 1.063 103 I CB 2.520 40.492 38.000 -0.047 0.000 1.248 103 I HN 0.588 nan 8.210 nan 0.000 0.424 104 T N 3.467 117.932 114.554 -0.148 0.000 2.864 104 T HA 0.559 4.909 4.350 0.000 0.000 0.299 104 T C -1.381 173.162 174.700 -0.261 0.000 1.166 104 T CA -0.438 61.611 62.100 -0.084 0.000 1.007 104 T CB 1.374 70.236 68.868 -0.010 0.000 1.219 104 T HN 0.573 nan 8.240 nan 0.000 0.506 105 H N 0.434 119.542 119.070 0.064 0.000 2.980 105 H HA 0.632 5.188 4.556 0.000 0.000 0.367 105 H C -0.384 174.995 175.328 0.085 0.000 1.206 105 H CA -0.642 55.453 56.048 0.079 0.000 1.126 105 H CB 2.198 31.999 29.762 0.066 0.000 1.838 105 H HN 0.852 nan 8.280 nan 0.000 0.552 106 T N -3.353 111.345 114.554 0.241 0.000 2.804 106 T HA 0.437 4.787 4.350 0.000 0.000 0.290 106 T C 1.289 176.077 174.700 0.147 0.000 1.099 106 T CA -0.190 62.018 62.100 0.179 0.000 1.011 106 T CB 1.450 70.441 68.868 0.205 0.000 1.291 106 T HN 0.592 nan 8.240 nan 0.000 0.523 107 K N 0.245 120.704 120.400 0.099 0.000 2.074 107 K HA -0.088 4.232 4.320 0.000 0.000 0.209 107 K C 1.733 178.335 176.600 0.002 0.000 1.048 107 K CA 2.354 58.670 56.287 0.048 0.000 0.926 107 K CB -1.287 31.232 32.500 0.032 0.000 0.713 107 K HN 0.870 nan 8.250 nan 0.000 0.444 108 E N -2.493 117.686 120.200 -0.036 0.000 2.489 108 E HA 0.203 4.553 4.350 0.000 0.000 0.204 108 E C -0.710 175.572 176.600 -0.529 0.000 1.006 108 E CA -0.328 55.900 56.400 -0.286 0.000 0.936 108 E CB 0.394 29.844 29.700 -0.418 0.000 1.002 108 E HN 0.663 nan 8.360 nan 0.000 0.488 109 Y N -0.159 120.179 120.300 0.063 0.000 2.576 109 Y HA 0.636 5.186 4.550 0.000 0.000 0.346 109 Y C -0.369 175.574 175.900 0.072 0.000 1.018 109 Y CA -1.314 56.821 58.100 0.059 0.000 1.050 109 Y CB 1.801 40.285 38.460 0.039 0.000 1.280 109 Y HN -0.193 nan 8.280 nan 0.000 0.474 110 A N 0.984 123.933 122.820 0.216 0.000 2.386 110 A HA 0.974 5.294 4.320 0.000 0.000 0.311 110 A C -1.344 176.256 177.584 0.026 0.000 1.068 110 A CA -0.309 51.743 52.037 0.026 0.000 0.743 110 A CB 1.123 20.152 19.000 0.050 0.000 1.258 110 A HN 1.021 nan 8.150 nan 0.000 0.429 111 A N 0.388 123.159 122.820 -0.083 0.000 2.572 111 A HA 1.013 5.333 4.320 0.000 0.000 0.295 111 A C -0.483 177.066 177.584 -0.058 0.000 1.072 111 A CA -0.007 52.013 52.037 -0.028 0.000 0.691 111 A CB 1.474 20.464 19.000 -0.017 0.000 1.291 111 A HN 2.642 nan 8.150 nan 0.000 0.404 112 A N 0.554 123.364 122.820 -0.018 0.000 2.612 112 A HA 0.797 5.118 4.320 0.000 0.000 0.293 112 A C -1.135 176.456 177.584 0.012 0.000 1.075 112 A CA -0.214 51.816 52.037 -0.011 0.000 0.680 112 A CB 1.376 20.369 19.000 -0.012 0.000 1.279 112 A HN 1.583 nan 8.150 nan 0.000 0.411 113 Q N 0.149 119.964 119.800 0.025 0.000 2.421 113 Q HA 0.840 5.180 4.340 0.000 0.000 0.280 113 Q C -1.768 174.270 176.000 0.064 0.000 1.085 113 Q CA -0.965 54.859 55.803 0.035 0.000 0.807 113 Q CB 2.333 31.087 28.738 0.027 0.000 1.405 113 Q HN 0.618 nan 8.270 nan 0.000 0.419 114 V N 1.326 121.282 119.914 0.069 0.000 2.925 114 V HA 0.595 4.715 4.120 0.000 0.000 0.311 114 V C -1.043 175.105 176.094 0.090 0.000 1.104 114 V CA -0.716 61.648 62.300 0.108 0.000 0.954 114 V CB 2.355 34.258 31.823 0.135 0.000 1.022 114 V HN 0.712 nan 8.190 nan 0.000 0.427 115 V N 5.154 125.152 119.914 0.140 0.000 2.531 115 V HA 0.562 4.682 4.120 0.000 0.000 0.301 115 V C -0.565 175.636 176.094 0.178 0.000 1.034 115 V CA -0.402 61.978 62.300 0.134 0.000 0.865 115 V CB 1.918 33.821 31.823 0.133 0.000 0.995 115 V HN 0.672 nan 8.190 nan 0.000 0.424 116 I N 3.950 124.603 120.570 0.138 0.000 2.404 116 I HA 0.491 4.661 4.170 0.000 0.000 0.293 116 I C 0.059 176.278 176.117 0.170 0.000 0.992 116 I CA -0.428 60.960 61.300 0.145 0.000 1.149 116 I CB 1.868 39.935 38.000 0.112 0.000 1.315 116 I HN 0.621 nan 8.210 nan 0.000 0.446 117 E N 5.539 125.831 120.200 0.153 0.000 2.212 117 E HA 0.501 4.851 4.350 0.000 0.000 0.270 117 E C -0.878 175.782 176.600 0.101 0.000 0.956 117 E CA -1.008 55.475 56.400 0.138 0.000 0.825 117 E CB 1.719 31.505 29.700 0.143 0.000 1.167 117 E HN 0.423 nan 8.360 nan 0.000 0.400 118 R N 1.686 122.248 120.500 0.102 0.000 2.254 118 R HA 0.381 4.721 4.340 0.000 0.000 0.318 118 R C -0.195 176.132 176.300 0.045 0.000 1.031 118 R CA -0.263 55.880 56.100 0.071 0.000 0.905 118 R CB 0.585 30.942 30.300 0.095 0.000 1.050 118 R HN 0.285 nan 8.270 nan 0.000 0.456 119 L N 0.000 121.237 121.223 0.023 0.000 2.949 119 L HA 0.000 4.340 4.340 0.000 0.000 0.249 119 L CA 0.000 54.852 54.840 0.021 0.000 0.813 119 L CB 0.000 42.067 42.059 0.013 0.000 0.961 119 L HN 0.000 nan 8.230 nan 0.000 0.502