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 2b9n_1_U DATA FIRST_RESID 2 DATA SEQUENCE PRAKTGIVRR RRHKKVLKRA KGFWGSRSKQ YRNAFQTLLN AATYEYRDRR DATA SEQUENCE NKKRDFRRLW IQRINAGARL HGMNYSTFIN GLKRANIDLN RKVLADIAAR DATA SEQUENCE EPEAFKALVD ASRNARQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.302 177.300 0.004 0.000 1.155 2 P CA 0.000 63.102 63.100 0.004 0.000 0.800 2 P CB 0.000 31.702 31.700 0.003 0.000 0.726 3 R N 0.225 120.727 120.500 0.004 0.000 2.490 3 R HA 0.826 5.166 4.340 -0.000 0.000 0.278 3 R C 0.052 176.355 176.300 0.005 0.000 1.069 3 R CA -0.224 55.879 56.100 0.004 0.000 1.080 3 R CB 1.309 31.611 30.300 0.004 0.000 1.030 3 R HN 0.000 nan 8.270 nan 0.000 0.491 4 A N 2.115 124.938 122.820 0.005 0.000 2.603 4 A HA 0.148 4.468 4.320 -0.000 0.000 0.277 4 A C 0.289 177.877 177.584 0.007 0.000 1.158 4 A CA -0.569 51.471 52.037 0.006 0.000 0.962 4 A CB 0.093 19.097 19.000 0.007 0.000 1.189 4 A HN 0.863 nan 8.150 nan 0.000 0.552 5 K N 1.878 122.282 120.400 0.006 0.000 3.673 5 K HA -0.206 4.114 4.320 -0.000 0.000 0.201 5 K C 1.541 178.146 176.600 0.007 0.000 0.403 5 K CA 0.702 56.993 56.287 0.006 0.000 0.780 5 K CB -1.131 31.372 32.500 0.005 0.000 0.766 5 K HN 0.826 nan 8.250 nan 0.000 0.394 6 T N -1.770 112.790 114.554 0.009 0.000 2.802 6 T HA -0.367 3.983 4.350 -0.000 0.000 0.240 6 T C 1.490 176.197 174.700 0.012 0.000 1.158 6 T CA 1.218 63.325 62.100 0.012 0.000 1.120 6 T CB -1.623 67.252 68.868 0.013 0.000 0.809 6 T HN 0.629 nan 8.240 nan 0.000 0.494 7 G N 1.998 110.803 108.800 0.009 0.000 3.586 7 G HA2 -0.033 3.927 3.960 -0.000 0.000 0.989 7 G HA3 -0.033 3.927 3.960 -0.000 0.000 0.989 7 G C 0.869 175.776 174.900 0.011 0.000 1.362 7 G CA 0.321 45.426 45.100 0.008 0.000 0.932 7 G HN 1.469 nan 8.290 nan 0.000 0.563 8 I N -2.573 118.004 120.570 0.011 0.000 3.986 8 I HA -0.383 3.787 4.170 -0.000 0.000 0.129 8 I C 2.364 178.491 176.117 0.017 0.000 0.493 8 I CA 2.320 63.628 61.300 0.014 0.000 1.177 8 I CB -1.967 36.041 38.000 0.012 0.000 1.035 8 I HN 0.557 nan 8.210 nan 0.000 0.211 9 V N 0.545 120.470 119.914 0.019 0.000 2.221 9 V HA -0.239 3.880 4.120 -0.000 0.000 0.240 9 V C 2.497 178.612 176.094 0.036 0.000 1.041 9 V CA 2.351 64.666 62.300 0.025 0.000 0.991 9 V CB -0.896 30.942 31.823 0.025 0.000 0.634 9 V HN 0.538 nan 8.190 nan 0.000 0.450 10 R N 0.941 121.463 120.500 0.036 0.000 2.154 10 R HA -0.285 4.055 4.340 -0.000 0.000 0.236 10 R C 2.665 178.994 176.300 0.048 0.000 1.121 10 R CA 2.916 59.048 56.100 0.054 0.000 0.915 10 R CB -0.576 29.736 30.300 0.019 0.000 0.856 10 R HN 0.651 nan 8.270 nan 0.000 0.431 11 R N 0.362 120.861 120.500 -0.002 0.000 2.261 11 R HA -0.315 4.025 4.340 -0.000 0.000 0.241 11 R C 2.162 178.490 176.300 0.046 0.000 1.113 11 R CA 2.307 58.410 56.100 0.003 0.000 0.908 11 R CB -1.353 28.956 30.300 0.016 0.000 0.938 11 R HN 0.382 nan 8.270 nan 0.000 0.427 12 R N 0.497 121.020 120.500 0.038 0.000 2.264 12 R HA -0.208 4.132 4.340 -0.000 0.000 0.223 12 R C 2.433 178.761 176.300 0.047 0.000 1.090 12 R CA 2.126 58.244 56.100 0.031 0.000 0.857 12 R CB -0.504 29.811 30.300 0.024 0.000 0.835 12 R HN 0.195 nan 8.270 nan 0.000 0.428 13 R N -0.080 120.461 120.500 0.067 0.000 2.313 13 R HA -0.279 4.061 4.340 -0.000 0.000 0.218 13 R C 2.030 178.362 176.300 0.053 0.000 1.104 13 R CA 2.373 58.522 56.100 0.081 0.000 0.793 13 R CB -1.656 28.741 30.300 0.163 0.000 0.964 13 R HN 0.564 nan 8.270 nan 0.000 0.377 14 H N -0.222 118.819 119.070 -0.048 0.000 2.314 14 H HA -0.307 4.249 4.556 -0.000 0.000 0.288 14 H C 2.095 177.234 175.328 -0.315 0.000 1.091 14 H CA 2.350 58.265 56.048 -0.221 0.000 1.155 14 H CB -0.376 29.335 29.762 -0.085 0.000 1.362 14 H HN 0.293 nan 8.280 nan 0.000 0.530 15 K N 1.114 121.459 120.400 -0.090 0.000 2.031 15 K HA -0.307 4.013 4.320 -0.000 0.000 0.228 15 K C 1.877 178.386 176.600 -0.153 0.000 1.050 15 K CA 2.233 58.439 56.287 -0.134 0.000 0.980 15 K CB -0.185 32.279 32.500 -0.061 0.000 0.738 15 K HN 0.156 nan 8.250 nan 0.000 0.451 16 K N -0.393 119.946 120.400 -0.101 0.000 2.602 16 K HA -0.327 3.993 4.320 -0.000 0.000 0.205 16 K C 1.858 178.356 176.600 -0.169 0.000 0.668 16 K CA 2.506 58.730 56.287 -0.104 0.000 0.845 16 K CB -1.023 31.428 32.500 -0.081 0.000 0.262 16 K HN 0.175 nan 8.250 nan 0.000 1.061 17 V N 1.729 121.501 119.914 -0.237 0.000 2.277 17 V HA -0.429 3.691 4.120 -0.000 0.000 0.255 17 V C 2.438 178.373 176.094 -0.266 0.000 1.059 17 V CA 2.491 64.605 62.300 -0.310 0.000 1.096 17 V CB -0.741 30.716 31.823 -0.609 0.000 0.741 17 V HN 0.460 nan 8.190 nan 0.000 0.476 18 L N -0.792 120.205 121.223 -0.377 0.000 2.169 18 L HA -0.412 3.928 4.340 -0.000 0.000 0.244 18 L C 2.474 179.296 176.870 -0.079 0.000 1.122 18 L CA 3.118 57.815 54.840 -0.238 0.000 0.848 18 L CB -1.357 40.541 42.059 -0.267 0.000 0.953 18 L HN 0.500 nan 8.230 nan 0.000 0.447 19 K N -1.050 119.295 120.400 -0.092 0.000 1.988 19 K HA -0.271 4.049 4.320 -0.000 0.000 0.231 19 K C 1.719 178.310 176.600 -0.015 0.000 1.044 19 K CA 2.272 58.525 56.287 -0.056 0.000 1.013 19 K CB -0.376 32.088 32.500 -0.060 0.000 0.736 19 K HN 0.291 nan 8.250 nan 0.000 0.446 20 R N -0.129 120.357 120.500 -0.025 0.000 2.460 20 R HA -0.203 4.137 4.340 -0.000 0.000 0.270 20 R C 0.387 176.787 176.300 0.166 0.000 1.218 20 R CA 1.155 57.266 56.100 0.018 0.000 1.072 20 R CB -0.833 29.444 30.300 -0.039 0.000 0.854 20 R HN 0.254 nan 8.270 nan 0.000 0.513 21 A N 1.449 124.384 122.820 0.191 0.000 2.838 21 A HA 0.252 4.572 4.320 -0.000 0.000 0.337 21 A C 0.595 178.102 177.584 -0.127 0.000 1.383 21 A CA -0.622 51.800 52.037 0.643 0.000 0.985 21 A CB 0.338 19.572 19.000 0.390 0.000 1.157 21 A HN 0.106 nan 8.150 nan 0.000 0.497 22 K N 1.060 120.995 120.400 -0.775 0.000 2.101 22 K HA -0.023 4.297 4.320 -0.000 0.000 0.226 22 K C 1.166 177.250 176.600 -0.860 0.000 0.919 22 K CA 1.494 57.298 56.287 -0.805 0.000 1.062 22 K CB 0.038 32.073 32.500 -0.775 0.000 0.698 22 K HN 0.639 nan 8.250 nan 0.000 0.597 23 G N -0.286 107.900 108.800 -1.023 0.000 5.070 23 G HA2 0.190 4.150 3.960 -0.000 0.000 0.249 23 G HA3 0.190 4.150 3.960 -0.000 0.000 0.249 23 G C 0.315 175.019 174.900 -0.327 0.000 0.931 23 G CA -0.469 44.332 45.100 -0.498 0.000 0.753 23 G HN 0.200 nan 8.290 nan 0.000 0.320 24 F N -0.170 119.774 119.950 -0.009 0.000 2.720 24 F HA -0.066 4.461 4.527 -0.000 0.000 0.317 24 F C 1.178 176.970 175.800 -0.012 0.000 1.538 24 F CA -0.106 57.903 58.000 0.014 0.000 1.274 24 F CB -0.689 38.362 39.000 0.085 0.000 0.820 24 F HN 0.144 nan 8.300 nan 0.000 0.664 25 W N 0.475 121.969 121.300 0.323 0.000 2.381 25 W HA 0.544 5.204 4.660 -0.000 0.000 0.329 25 W C 0.581 177.179 176.519 0.132 0.000 1.157 25 W CA -0.874 56.565 57.345 0.156 0.000 1.240 25 W CB 1.239 30.756 29.460 0.095 0.000 1.199 25 W HN 0.579 nan 8.180 nan 0.000 0.579 26 G N 3.491 112.606 108.800 0.524 0.000 2.193 26 G HA2 0.236 4.196 3.960 -0.000 0.000 0.275 26 G HA3 0.236 4.196 3.960 -0.000 0.000 0.275 26 G C 0.288 175.380 174.900 0.319 0.000 0.882 26 G CA 1.220 46.542 45.100 0.371 0.000 1.135 26 G HN 0.695 nan 8.290 nan 0.000 0.349 27 S N 1.410 117.249 115.700 0.232 0.000 4.155 27 S HA -0.236 4.234 4.470 -0.000 0.000 0.627 27 S C 2.199 176.919 174.600 0.199 0.000 1.860 27 S CA 1.126 59.436 58.200 0.183 0.000 4.178 27 S CB -1.303 61.983 63.200 0.143 0.000 0.209 27 S HN 1.500 nan 8.310 nan 0.000 0.479 28 R N 1.853 122.441 120.500 0.147 0.000 2.506 28 R HA -0.361 3.979 4.340 -0.000 0.000 0.216 28 R C 1.736 178.159 176.300 0.205 0.000 0.900 28 R CA 3.881 60.034 56.100 0.088 0.000 0.778 28 R CB -2.587 27.660 30.300 -0.089 0.000 0.885 28 R HN 1.347 nan 8.270 nan 0.000 0.408 29 S N 1.208 117.119 115.700 0.351 0.000 2.692 29 S HA -0.330 4.140 4.470 -0.000 0.000 0.347 29 S C 1.404 176.190 174.600 0.311 0.000 1.359 29 S CA 2.528 60.963 58.200 0.391 0.000 1.123 29 S CB -0.537 62.803 63.200 0.234 0.000 1.261 29 S HN 0.717 nan 8.310 nan 0.000 0.445 30 K N 1.125 121.684 120.400 0.264 0.000 2.447 30 K HA 0.326 4.646 4.320 -0.000 0.000 0.205 30 K C -0.072 176.797 176.600 0.448 0.000 1.059 30 K CA -0.011 56.465 56.287 0.315 0.000 1.065 30 K CB 0.521 33.237 32.500 0.360 0.000 0.885 30 K HN 0.514 nan 8.250 nan 0.000 0.545 31 Q N 1.042 121.026 119.800 0.306 0.000 2.737 31 Q HA -0.061 4.279 4.340 -0.000 0.000 0.224 31 Q C -0.313 175.969 176.000 0.470 0.000 1.325 31 Q CA 0.241 56.232 55.803 0.313 0.000 0.868 31 Q CB -0.609 28.230 28.738 0.168 0.000 1.711 31 Q HN 0.440 nan 8.270 nan 0.000 0.540 32 Y N -0.068 120.425 120.300 0.322 0.000 2.653 32 Y HA -0.324 4.226 4.550 -0.000 0.000 0.271 32 Y C 1.593 178.305 175.900 1.355 0.000 1.177 32 Y CA 0.620 59.196 58.100 0.793 0.000 1.527 32 Y CB -0.205 38.656 38.460 0.669 0.000 0.955 32 Y HN 0.449 nan 8.280 nan 0.000 0.612 33 R N -0.906 119.994 120.500 0.665 0.000 3.474 33 R HA 0.191 4.531 4.340 -0.000 0.000 0.224 33 R C 1.213 177.671 176.300 0.264 0.000 1.554 33 R CA -0.252 56.004 56.100 0.260 0.000 0.952 33 R CB -0.055 30.249 30.300 0.006 0.000 1.691 33 R HN -0.162 nan 8.270 nan 0.000 0.512 34 N N 0.529 119.277 118.700 0.080 0.000 2.374 34 N HA -0.382 4.358 4.740 -0.000 0.000 0.186 34 N C 1.129 176.653 175.510 0.022 0.000 0.791 34 N CA 2.005 55.068 53.050 0.021 0.000 0.955 34 N CB -0.778 37.704 38.487 -0.008 0.000 1.027 34 N HN 0.535 nan 8.380 nan 0.000 0.954 35 A N 0.469 123.359 122.820 0.116 0.000 2.481 35 A HA -0.234 4.086 4.320 -0.000 0.000 0.204 35 A C 1.690 179.298 177.584 0.040 0.000 1.187 35 A CA 2.156 54.233 52.037 0.067 0.000 0.928 35 A CB -1.417 17.721 19.000 0.229 0.000 0.788 35 A HN 0.194 nan 8.150 nan 0.000 0.548 36 F N 0.066 119.928 119.950 -0.147 0.000 2.064 36 F HA -0.336 4.191 4.527 -0.000 0.000 0.292 36 F C 2.307 178.018 175.800 -0.148 0.000 1.107 36 F CA 1.957 59.858 58.000 -0.164 0.000 1.243 36 F CB -1.514 37.382 39.000 -0.173 0.000 0.949 36 F HN 0.578 nan 8.300 nan 0.000 0.506 37 Q N -0.008 119.864 119.800 0.121 0.000 0.493 37 Q HA -0.268 4.072 4.340 -0.000 0.000 0.913 37 Q C 2.071 178.019 176.000 -0.087 0.000 0.849 37 Q CA 2.864 58.663 55.803 -0.007 0.000 0.884 37 Q CB -0.377 28.345 28.738 -0.027 0.000 0.966 37 Q HN 0.563 nan 8.270 nan 0.000 0.139 38 T N -1.367 113.112 114.554 -0.125 0.000 9.439 38 T HA -0.372 3.978 4.350 -0.000 0.000 0.390 38 T C 1.365 175.935 174.700 -0.216 0.000 1.392 38 T CA 2.058 64.039 62.100 -0.198 0.000 2.390 38 T CB -1.426 67.276 68.868 -0.276 0.000 2.881 38 T HN 0.465 nan 8.240 nan 0.000 1.174 39 L N 1.514 122.626 121.223 -0.185 0.000 1.855 39 L HA -0.018 4.322 4.340 -0.000 0.000 0.232 39 L C 2.614 179.407 176.870 -0.129 0.000 1.090 39 L CA 1.765 56.515 54.840 -0.150 0.000 0.843 39 L CB -0.622 41.372 42.059 -0.108 0.000 0.895 39 L HN 0.361 nan 8.230 nan 0.000 0.431 40 L N -0.157 121.014 121.223 -0.087 0.000 2.403 40 L HA -0.461 3.879 4.340 -0.000 0.000 0.237 40 L C 2.128 178.928 176.870 -0.117 0.000 1.138 40 L CA 2.737 57.533 54.840 -0.072 0.000 0.841 40 L CB -2.540 39.490 42.059 -0.049 0.000 0.979 40 L HN 0.788 nan 8.230 nan 0.000 0.435 41 N N 0.721 119.320 118.700 -0.170 0.000 2.016 41 N HA -0.282 4.458 4.740 -0.000 0.000 0.194 41 N C 1.735 177.045 175.510 -0.332 0.000 1.078 41 N CA 1.507 54.369 53.050 -0.313 0.000 0.894 41 N CB -0.537 37.737 38.487 -0.354 0.000 1.073 41 N HN 0.370 nan 8.380 nan 0.000 0.480 42 A N 1.880 124.530 122.820 -0.284 0.000 1.886 42 A HA -0.326 3.994 4.320 -0.000 0.000 0.240 42 A C 2.163 179.724 177.584 -0.040 0.000 1.875 42 A CA 3.466 55.437 52.037 -0.109 0.000 0.760 42 A CB -1.941 17.030 19.000 -0.048 0.000 0.849 42 A HN 0.918 nan 8.150 nan 0.000 0.505 43 A N -2.386 120.362 122.820 -0.121 0.000 3.237 43 A HA -0.029 4.291 4.320 -0.000 0.000 0.281 43 A C 2.087 179.554 177.584 -0.195 0.000 0.622 43 A CA 3.132 55.025 52.037 -0.239 0.000 1.408 43 A CB -1.723 17.115 19.000 -0.269 0.000 0.828 43 A HN 1.450 nan 8.150 nan 0.000 0.499 44 T N -1.616 112.798 114.554 -0.233 0.000 2.783 44 T HA -0.400 3.950 4.350 -0.000 0.000 0.218 44 T C 1.441 176.317 174.700 0.294 0.000 1.314 44 T CA 2.801 65.050 62.100 0.249 0.000 1.059 44 T CB -1.441 67.596 68.868 0.282 0.000 0.791 44 T HN 0.501 nan 8.240 nan 0.000 0.509 45 Y N 2.381 122.693 120.300 0.019 0.000 1.885 45 Y HA -0.268 4.282 4.550 -0.000 0.000 0.233 45 Y C 2.496 178.419 175.900 0.039 0.000 1.104 45 Y CA 1.729 59.848 58.100 0.032 0.000 1.045 45 Y CB -1.310 37.155 38.460 0.008 0.000 0.906 45 Y HN 0.566 nan 8.280 nan 0.000 0.508 46 E N -1.191 119.110 120.200 0.167 0.000 2.241 46 E HA -0.390 3.960 4.350 -0.000 0.000 0.244 46 E C 1.849 178.531 176.600 0.138 0.000 1.070 46 E CA 2.087 58.536 56.400 0.081 0.000 0.998 46 E CB -1.261 28.428 29.700 -0.017 0.000 0.879 46 E HN 0.587 nan 8.360 nan 0.000 0.501 47 Y N 0.987 121.339 120.300 0.086 0.000 1.413 47 Y HA -0.410 4.140 4.550 -0.000 0.000 0.107 47 Y C 2.808 178.737 175.900 0.049 0.000 0.678 47 Y CA 1.553 59.691 58.100 0.064 0.000 0.479 47 Y CB -0.475 38.026 38.460 0.068 0.000 0.594 47 Y HN 0.062 nan 8.280 nan 0.000 0.755 48 R N -0.078 120.579 120.500 0.263 0.000 2.335 48 R HA -0.313 4.027 4.340 -0.000 0.000 0.263 48 R C 1.425 177.771 176.300 0.076 0.000 1.110 48 R CA 2.065 58.235 56.100 0.117 0.000 0.973 48 R CB -0.775 29.572 30.300 0.078 0.000 0.915 48 R HN 0.596 nan 8.270 nan 0.000 0.466 49 D N -0.194 120.252 120.400 0.076 0.000 2.218 49 D HA -0.121 4.519 4.640 -0.000 0.000 0.204 49 D C 1.873 178.229 176.300 0.093 0.000 0.976 49 D CA 0.888 54.923 54.000 0.058 0.000 0.853 49 D CB -0.136 40.696 40.800 0.052 0.000 0.939 49 D HN 0.350 nan 8.370 nan 0.000 0.481 50 R N 0.195 120.772 120.500 0.129 0.000 2.148 50 R HA -0.034 4.306 4.340 -0.000 0.000 0.223 50 R C 1.834 178.191 176.300 0.096 0.000 1.088 50 R CA 0.916 57.094 56.100 0.131 0.000 0.985 50 R CB 0.204 30.619 30.300 0.190 0.000 0.880 50 R HN 0.076 nan 8.270 nan 0.000 0.451 51 R N -0.536 120.016 120.500 0.087 0.000 2.221 51 R HA 0.136 4.476 4.340 -0.000 0.000 0.195 51 R C 1.367 177.709 176.300 0.070 0.000 0.956 51 R CA 0.073 56.211 56.100 0.063 0.000 1.064 51 R CB -0.361 29.962 30.300 0.038 0.000 1.049 51 R HN 0.084 nan 8.270 nan 0.000 0.534 52 N N 2.178 120.918 118.700 0.066 0.000 1.922 52 N HA -0.257 4.483 4.740 -0.000 0.000 0.166 52 N C 0.844 176.418 175.510 0.107 0.000 0.987 52 N CA 1.344 54.431 53.050 0.062 0.000 0.921 52 N CB -0.694 37.816 38.487 0.039 0.000 0.973 52 N HN 0.064 nan 8.380 nan 0.000 0.829 53 K N 0.542 121.016 120.400 0.123 0.000 2.463 53 K HA -0.356 3.964 4.320 -0.000 0.000 0.142 53 K C 1.452 178.264 176.600 0.353 0.000 0.694 53 K CA 2.546 58.972 56.287 0.231 0.000 0.875 53 K CB -0.732 31.957 32.500 0.316 0.000 0.380 53 K HN 0.333 nan 8.250 nan 0.000 1.004 54 K N 0.590 121.218 120.400 0.380 0.000 2.576 54 K HA -0.348 3.972 4.320 -0.000 0.000 0.201 54 K C 2.013 178.786 176.600 0.289 0.000 0.996 54 K CA 2.337 58.790 56.287 0.278 0.000 0.891 54 K CB -0.381 32.167 32.500 0.081 0.000 1.026 54 K HN 0.328 nan 8.250 nan 0.000 0.517 55 R N 0.631 121.260 120.500 0.216 0.000 2.056 55 R HA -0.052 4.288 4.340 -0.000 0.000 0.220 55 R C 1.745 178.138 176.300 0.156 0.000 1.187 55 R CA 1.206 57.391 56.100 0.141 0.000 0.932 55 R CB -0.560 29.785 30.300 0.074 0.000 0.821 55 R HN 0.190 nan 8.270 nan 0.000 0.449 56 D N 0.360 120.804 120.400 0.073 0.000 3.342 56 D HA -0.258 4.382 4.640 -0.000 0.000 0.193 56 D C 1.610 177.872 176.300 -0.063 0.000 1.177 56 D CA 1.676 55.650 54.000 -0.044 0.000 0.941 56 D CB -0.287 40.424 40.800 -0.149 0.000 0.864 56 D HN 0.186 nan 8.370 nan 0.000 0.497 57 F N 0.522 120.558 119.950 0.143 0.000 2.085 57 F HA 0.079 4.606 4.527 -0.000 0.000 0.284 57 F C 2.570 178.531 175.800 0.268 0.000 1.127 57 F CA 0.429 58.608 58.000 0.298 0.000 1.164 57 F CB -0.457 38.748 39.000 0.341 0.000 1.035 57 F HN -0.296 nan 8.300 nan 0.000 0.481 58 R N 0.142 120.815 120.500 0.288 0.000 2.370 58 R HA -0.294 4.046 4.340 -0.000 0.000 0.268 58 R C 2.074 178.447 176.300 0.121 0.000 1.131 58 R CA 1.910 58.056 56.100 0.077 0.000 0.997 58 R CB -0.584 29.742 30.300 0.043 0.000 0.888 58 R HN 0.323 nan 8.270 nan 0.000 0.484 59 R N 0.179 120.776 120.500 0.160 0.000 2.051 59 R HA 0.124 4.464 4.340 -0.000 0.000 0.218 59 R C 2.433 178.829 176.300 0.161 0.000 1.188 59 R CA 0.592 56.754 56.100 0.103 0.000 0.992 59 R CB -0.487 29.834 30.300 0.035 0.000 0.883 59 R HN 0.131 nan 8.270 nan 0.000 0.444 60 L N 0.020 121.336 121.223 0.156 0.000 2.114 60 L HA -0.325 4.015 4.340 -0.000 0.000 0.245 60 L C 2.432 179.406 176.870 0.173 0.000 1.114 60 L CA 2.222 57.119 54.840 0.095 0.000 0.843 60 L CB -1.396 40.669 42.059 0.011 0.000 0.945 60 L HN 0.265 nan 8.230 nan 0.000 0.446 61 W N 0.058 121.404 121.300 0.076 0.000 2.276 61 W HA -0.250 4.410 4.660 -0.000 0.000 0.307 61 W C 2.457 179.014 176.519 0.064 0.000 1.240 61 W CA 0.737 58.139 57.345 0.095 0.000 1.249 61 W CB -1.013 28.523 29.460 0.127 0.000 1.140 61 W HN 0.159 nan 8.180 nan 0.000 0.519 62 I N 0.091 120.827 120.570 0.276 0.000 2.091 62 I HA -0.359 3.811 4.170 -0.000 0.000 0.240 62 I C 2.408 178.499 176.117 -0.044 0.000 1.046 62 I CA 1.879 63.214 61.300 0.058 0.000 1.306 62 I CB -1.952 36.038 38.000 -0.016 0.000 1.018 62 I HN 0.263 nan 8.210 nan 0.000 0.404 63 Q N 0.477 120.270 119.800 -0.011 0.000 1.879 63 Q HA -0.111 4.229 4.340 -0.000 0.000 0.214 63 Q C 2.375 178.406 176.000 0.051 0.000 0.973 63 Q CA 0.770 56.558 55.803 -0.024 0.000 0.856 63 Q CB -0.105 28.612 28.738 -0.034 0.000 0.907 63 Q HN 0.241 nan 8.270 nan 0.000 0.436 64 R N 0.040 120.555 120.500 0.024 0.000 2.312 64 R HA -0.259 4.081 4.340 -0.000 0.000 0.270 64 R C 2.167 178.508 176.300 0.068 0.000 1.165 64 R CA 1.812 57.916 56.100 0.007 0.000 1.006 64 R CB -0.454 29.822 30.300 -0.041 0.000 0.893 64 R HN 0.413 nan 8.270 nan 0.000 0.479 65 I N 0.972 121.657 120.570 0.191 0.000 2.086 65 I HA -0.270 3.900 4.170 -0.000 0.000 0.233 65 I C 1.748 178.117 176.117 0.421 0.000 1.060 65 I CA 1.442 62.954 61.300 0.353 0.000 1.326 65 I CB -1.554 36.785 38.000 0.565 0.000 1.067 65 I HN 0.190 nan 8.210 nan 0.000 0.398 66 N N 2.314 121.528 118.700 0.858 0.000 2.064 66 N HA -0.272 4.468 4.740 -0.000 0.000 0.200 66 N C 1.879 177.546 175.510 0.261 0.000 1.028 66 N CA 2.109 55.796 53.050 1.062 0.000 0.880 66 N CB -1.161 37.449 38.487 0.205 0.000 1.062 66 N HN 0.458 nan 8.380 nan 0.000 0.454 67 A N -0.223 122.670 122.820 0.123 0.000 2.030 67 A HA -0.232 4.088 4.320 -0.000 0.000 0.226 67 A C 2.228 179.797 177.584 -0.025 0.000 1.282 67 A CA 2.717 54.765 52.037 0.018 0.000 0.691 67 A CB -1.340 17.644 19.000 -0.027 0.000 0.829 67 A HN 0.546 nan 8.150 nan 0.000 0.497 68 G N -2.861 105.912 108.800 -0.044 0.000 2.805 68 G HA2 0.318 4.278 3.960 -0.000 0.000 0.214 68 G HA3 0.318 4.278 3.960 -0.000 0.000 0.214 68 G C 1.700 176.582 174.900 -0.031 0.000 1.220 68 G CA 1.035 46.092 45.100 -0.072 0.000 0.854 68 G HN 1.135 nan 8.290 nan 0.000 0.623 69 A N 1.137 123.784 122.820 -0.288 0.000 1.971 69 A HA -0.337 3.982 4.320 -0.000 0.000 0.231 69 A C 2.350 179.742 177.584 -0.319 0.000 1.546 69 A CA 2.657 54.009 52.037 -1.143 0.000 0.716 69 A CB -0.589 16.946 19.000 -2.442 0.000 0.839 69 A HN 0.455 nan 8.150 nan 0.000 0.513 70 R N -1.472 118.958 120.500 -0.117 0.000 2.057 70 R HA 0.206 4.546 4.340 -0.000 0.000 0.224 70 R C 2.251 178.623 176.300 0.120 0.000 1.136 70 R CA 0.684 56.833 56.100 0.081 0.000 0.968 70 R CB -0.695 29.661 30.300 0.093 0.000 0.863 70 R HN 0.573 nan 8.270 nan 0.000 0.433 71 L N 1.086 122.342 121.223 0.056 0.000 2.274 71 L HA -0.455 3.885 4.340 -0.000 0.000 0.248 71 L C 2.074 178.974 176.870 0.050 0.000 1.118 71 L CA 2.313 57.156 54.840 0.004 0.000 0.837 71 L CB -0.719 41.287 42.059 -0.089 0.000 0.973 71 L HN 0.364 nan 8.230 nan 0.000 0.435 72 H N -0.759 118.375 119.070 0.106 0.000 2.260 72 H HA -0.143 4.413 4.556 -0.000 0.000 0.288 72 H C 0.981 176.360 175.328 0.084 0.000 1.094 72 H CA 1.594 57.700 56.048 0.098 0.000 1.197 72 H CB -0.306 29.532 29.762 0.126 0.000 1.346 72 H HN 0.653 nan 8.280 nan 0.000 0.486 73 G N -1.205 107.754 108.800 0.266 0.000 3.175 73 G HA2 0.319 4.279 3.960 -0.000 0.000 0.235 73 G HA3 0.319 4.279 3.960 -0.000 0.000 0.235 73 G C -0.901 174.110 174.900 0.185 0.000 3.842 73 G CA -0.446 44.757 45.100 0.172 0.000 0.513 73 G HN 0.077 nan 8.290 nan 0.000 0.341 74 M N -0.557 119.198 119.600 0.259 0.000 3.202 74 M HA 0.211 4.691 4.480 -0.000 0.000 0.251 74 M C -1.436 175.039 176.300 0.292 0.000 0.835 74 M CA -0.810 54.660 55.300 0.283 0.000 0.812 74 M CB 0.963 33.715 32.600 0.254 0.000 1.554 74 M HN 0.253 nan 8.290 nan 0.000 0.578 75 N N -0.396 118.451 118.700 0.245 0.000 2.604 75 N HA 0.517 5.257 4.740 -0.000 0.000 0.297 75 N C -0.144 175.445 175.510 0.132 0.000 1.266 75 N CA -0.203 52.959 53.050 0.187 0.000 0.961 75 N CB 0.402 39.029 38.487 0.232 0.000 1.166 75 N HN 0.536 nan 8.380 nan 0.000 0.601 76 Y N -0.679 119.613 120.300 -0.014 0.000 2.470 76 Y HA 0.119 4.669 4.550 -0.000 0.000 0.284 76 Y C 1.733 177.674 175.900 0.070 0.000 1.188 76 Y CA -0.220 57.871 58.100 -0.014 0.000 1.269 76 Y CB -0.444 37.975 38.460 -0.068 0.000 1.094 76 Y HN 0.405 nan 8.280 nan 0.000 0.518 77 S N -2.762 113.074 115.700 0.228 0.000 2.512 77 S HA -0.005 4.465 4.470 -0.000 0.000 0.216 77 S C 1.600 176.287 174.600 0.146 0.000 1.006 77 S CA 0.436 58.729 58.200 0.155 0.000 0.915 77 S CB -0.574 62.696 63.200 0.115 0.000 0.824 77 S HN 0.399 nan 8.310 nan 0.000 0.497 78 T N 0.339 115.007 114.554 0.190 0.000 3.266 78 T HA 0.240 4.590 4.350 -0.000 0.000 0.215 78 T C 1.229 176.042 174.700 0.188 0.000 0.957 78 T CA 0.324 62.521 62.100 0.163 0.000 1.730 78 T CB -1.195 67.780 68.868 0.179 0.000 1.427 78 T HN 0.088 nan 8.240 nan 0.000 0.445 79 F N 1.858 121.795 119.950 -0.022 0.000 2.573 79 F HA -0.316 4.211 4.527 -0.000 0.000 0.294 79 F C 2.439 178.231 175.800 -0.012 0.000 1.256 79 F CA 1.800 59.776 58.000 -0.040 0.000 1.384 79 F CB -1.453 37.493 39.000 -0.090 0.000 0.838 79 F HN 0.235 nan 8.300 nan 0.000 0.584 80 I N -0.882 119.855 120.570 0.279 0.000 3.586 80 I HA -0.568 3.602 4.170 -0.000 0.000 0.172 80 I C 2.328 178.502 176.117 0.094 0.000 0.781 80 I CA 2.057 63.451 61.300 0.157 0.000 1.025 80 I CB -0.930 37.159 38.000 0.148 0.000 0.795 80 I HN 0.373 nan 8.210 nan 0.000 0.304 81 N N 0.910 119.660 118.700 0.084 0.000 2.073 81 N HA -0.196 4.544 4.740 -0.000 0.000 0.199 81 N C 1.716 177.240 175.510 0.023 0.000 1.023 81 N CA 2.230 55.308 53.050 0.047 0.000 0.880 81 N CB -0.892 37.621 38.487 0.044 0.000 1.052 81 N HN 0.620 nan 8.380 nan 0.000 0.449 82 G N 1.190 109.995 108.800 0.009 0.000 2.446 82 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.217 82 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.217 82 G C 1.853 176.737 174.900 -0.026 0.000 1.168 82 G CA 0.856 45.938 45.100 -0.030 0.000 0.771 82 G HN 0.298 nan 8.290 nan 0.000 0.551 83 L N 0.180 121.400 121.223 -0.005 0.000 1.991 83 L HA -0.206 4.134 4.340 -0.000 0.000 0.221 83 L C 2.926 179.795 176.870 -0.002 0.000 1.079 83 L CA 2.022 56.863 54.840 0.001 0.000 0.778 83 L CB -0.381 41.704 42.059 0.044 0.000 0.893 83 L HN 0.148 nan 8.230 nan 0.000 0.437 84 K N -0.648 119.758 120.400 0.010 0.000 2.209 84 K HA -0.151 4.169 4.320 -0.000 0.000 0.204 84 K C 2.164 178.762 176.600 -0.004 0.000 1.048 84 K CA 0.722 57.011 56.287 0.005 0.000 0.940 84 K CB -0.150 32.357 32.500 0.011 0.000 0.729 84 K HN 0.198 nan 8.250 nan 0.000 0.451 85 R N 0.970 121.465 120.500 -0.007 0.000 2.261 85 R HA -0.098 4.242 4.340 -0.000 0.000 0.236 85 R C 1.060 177.349 176.300 -0.018 0.000 1.141 85 R CA 0.563 56.654 56.100 -0.014 0.000 1.001 85 R CB -0.411 29.876 30.300 -0.021 0.000 0.866 85 R HN 0.167 nan 8.270 nan 0.000 0.468 86 A N 0.375 123.183 122.820 -0.019 0.000 2.363 86 A HA -0.151 4.169 4.320 -0.000 0.000 0.291 86 A C 0.826 178.400 177.584 -0.017 0.000 1.210 86 A CA 1.354 53.378 52.037 -0.021 0.000 0.892 86 A CB -0.014 18.975 19.000 -0.020 0.000 1.121 86 A HN 0.544 nan 8.150 nan 0.000 0.522 87 N N -4.364 114.326 118.700 -0.017 0.000 2.223 87 N HA 0.077 4.817 4.740 -0.000 0.000 0.309 87 N C 0.079 175.581 175.510 -0.014 0.000 0.844 87 N CA 0.138 53.179 53.050 -0.015 0.000 0.672 87 N CB 0.392 38.870 38.487 -0.015 0.000 2.157 87 N HN 0.339 nan 8.380 nan 0.000 0.984 88 I N 1.185 121.746 120.570 -0.016 0.000 4.009 88 I HA 0.372 4.542 4.170 -0.000 0.000 0.331 88 I C -1.080 175.027 176.117 -0.016 0.000 1.462 88 I CA 0.451 61.742 61.300 -0.014 0.000 1.117 88 I CB 0.065 38.057 38.000 -0.014 0.000 1.091 88 I HN 0.060 nan 8.210 nan 0.000 0.410 89 D N 2.250 122.639 120.400 -0.018 0.000 2.613 89 D HA 0.488 5.128 4.640 -0.000 0.000 0.230 89 D C -0.565 175.723 176.300 -0.020 0.000 1.365 89 D CA -0.000 53.988 54.000 -0.020 0.000 0.976 89 D CB 2.674 43.459 40.800 -0.025 0.000 1.415 89 D HN -0.065 nan 8.370 nan 0.000 0.589 90 L N 2.673 123.885 121.223 -0.018 0.000 2.555 90 L HA 0.446 4.786 4.340 -0.000 0.000 0.264 90 L C -0.604 176.254 176.870 -0.020 0.000 0.972 90 L CA -0.520 54.310 54.840 -0.017 0.000 0.876 90 L CB 1.879 43.929 42.059 -0.014 0.000 1.216 90 L HN 0.243 nan 8.230 nan 0.000 0.415 91 N N 2.093 120.781 118.700 -0.019 0.000 2.927 91 N HA 0.514 5.254 4.740 -0.000 0.000 0.248 91 N C -0.586 174.916 175.510 -0.014 0.000 1.443 91 N CA -0.487 52.548 53.050 -0.024 0.000 0.870 91 N CB 2.667 41.141 38.487 -0.022 0.000 1.444 91 N HN 0.565 nan 8.380 nan 0.000 0.519 92 R N 0.061 120.544 120.500 -0.027 0.000 2.756 92 R HA 0.255 4.595 4.340 -0.000 0.000 0.170 92 R C -0.356 175.956 176.300 0.020 0.000 0.800 92 R CA -0.249 55.853 56.100 0.003 0.000 1.052 92 R CB -0.015 30.272 30.300 -0.022 0.000 1.437 92 R HN 0.297 nan 8.270 nan 0.000 0.607 93 K N 2.242 122.540 120.400 -0.170 0.000 2.379 93 K HA 0.224 4.544 4.320 -0.000 0.000 0.284 93 K C 0.793 177.486 176.600 0.154 0.000 1.044 93 K CA 0.093 56.131 56.287 -0.416 0.000 0.974 93 K CB 1.258 33.092 32.500 -1.111 0.000 0.962 93 K HN 0.125 nan 8.250 nan 0.000 0.474 94 V N 0.468 120.890 119.914 0.848 0.000 0.370 94 V HA -0.370 3.750 4.120 -0.000 0.000 0.092 94 V C 1.786 178.096 176.094 0.361 0.000 2.785 94 V CA 1.383 63.984 62.300 0.502 0.000 3.837 94 V CB -1.641 30.332 31.823 0.250 0.000 1.086 94 V HN 0.662 nan 8.190 nan 0.000 1.144 95 L N 0.737 122.126 121.223 0.277 0.000 1.965 95 L HA -0.190 4.150 4.340 -0.000 0.000 0.226 95 L C 2.639 179.794 176.870 0.475 0.000 1.083 95 L CA 2.665 57.588 54.840 0.138 0.000 0.790 95 L CB -1.397 40.712 42.059 0.083 0.000 0.898 95 L HN 0.660 nan 8.230 nan 0.000 0.439 96 A N 0.973 124.165 122.820 0.620 0.000 2.365 96 A HA -0.318 4.001 4.320 -0.000 0.000 0.201 96 A C 1.643 179.484 177.584 0.429 0.000 1.169 96 A CA 2.230 54.638 52.037 0.617 0.000 0.869 96 A CB -1.333 17.939 19.000 0.454 0.000 0.810 96 A HN 0.560 nan 8.150 nan 0.000 0.540 97 D N -0.946 119.551 120.400 0.161 0.000 2.989 97 D HA -0.192 4.448 4.640 -0.000 0.000 0.205 97 D C 1.077 177.458 176.300 0.135 0.000 1.083 97 D CA 1.596 55.606 54.000 0.017 0.000 1.031 97 D CB -0.446 40.288 40.800 -0.109 0.000 0.824 97 D HN 0.407 nan 8.370 nan 0.000 0.487 98 I N -0.222 120.563 120.570 0.357 0.000 4.169 98 I HA 0.118 4.288 4.170 -0.000 0.000 0.230 98 I C 2.488 178.841 176.117 0.394 0.000 1.009 98 I CA 0.585 62.165 61.300 0.467 0.000 1.554 98 I CB -1.279 37.059 38.000 0.564 0.000 1.437 98 I HN -0.071 nan 8.210 nan 0.000 0.458 99 A N 0.534 123.832 122.820 0.797 0.000 2.117 99 A HA -0.381 3.939 4.320 -0.000 0.000 0.230 99 A C 2.195 179.319 177.584 -0.766 0.000 1.512 99 A CA 3.147 53.433 52.037 -2.919 0.000 0.722 99 A CB -1.429 13.920 19.000 -6.085 0.000 0.832 99 A HN 0.629 nan 8.150 nan 0.000 0.546 100 A N -2.361 120.233 122.820 -0.376 0.000 1.963 100 A HA 0.193 4.513 4.320 -0.000 0.000 0.207 100 A C 2.095 179.639 177.584 -0.067 0.000 1.243 100 A CA 0.821 52.741 52.037 -0.194 0.000 0.728 100 A CB -0.159 18.743 19.000 -0.163 0.000 0.895 100 A HN 0.407 nan 8.150 nan 0.000 0.467 101 R N 0.640 121.141 120.500 0.002 0.000 2.092 101 R HA -0.021 4.319 4.340 -0.000 0.000 0.226 101 R C 0.216 176.546 176.300 0.049 0.000 1.140 101 R CA 1.257 57.377 56.100 0.033 0.000 0.910 101 R CB -1.096 29.242 30.300 0.063 0.000 0.822 101 R HN 0.444 nan 8.270 nan 0.000 0.433 102 E N 1.874 122.137 120.200 0.104 0.000 2.063 102 E HA 0.171 4.521 4.350 -0.000 0.000 0.265 102 E C -1.821 174.863 176.600 0.141 0.000 0.919 102 E CA -2.379 54.084 56.400 0.105 0.000 0.756 102 E CB 1.371 31.137 29.700 0.109 0.000 1.120 102 E HN -0.056 nan 8.360 nan 0.000 0.414 103 P HA -0.236 nan 4.420 nan 0.000 0.212 103 P C 0.554 177.945 177.300 0.152 0.000 1.178 103 P CA 1.362 64.514 63.100 0.087 0.000 0.915 103 P CB 0.350 32.070 31.700 0.033 0.000 0.788 104 E N 0.375 120.641 120.200 0.110 0.000 2.028 104 E HA -0.282 4.068 4.350 -0.000 0.000 0.217 104 E C 2.147 178.829 176.600 0.136 0.000 1.039 104 E CA 1.568 58.033 56.400 0.109 0.000 0.882 104 E CB -1.131 28.612 29.700 0.072 0.000 0.794 104 E HN 0.121 nan 8.360 nan 0.000 0.488 105 A N 1.500 124.391 122.820 0.119 0.000 2.182 105 A HA -0.326 3.993 4.320 -0.000 0.000 0.235 105 A C 1.898 179.570 177.584 0.146 0.000 1.757 105 A CA 2.314 54.417 52.037 0.109 0.000 0.923 105 A CB -1.563 17.506 19.000 0.116 0.000 0.784 105 A HN 0.323 nan 8.150 nan 0.000 0.514 106 F N 0.213 120.208 119.950 0.076 0.000 2.153 106 F HA -0.386 4.141 4.527 -0.000 0.000 0.300 106 F C 2.532 178.414 175.800 0.136 0.000 1.214 106 F CA 2.854 60.918 58.000 0.108 0.000 1.248 106 F CB -0.242 38.825 39.000 0.111 0.000 0.924 106 F HN 0.305 nan 8.300 nan 0.000 0.553 107 K N 0.430 121.120 120.400 0.483 0.000 2.324 107 K HA -0.367 3.953 4.320 -0.000 0.000 0.215 107 K C 1.552 178.273 176.600 0.202 0.000 0.924 107 K CA 1.549 58.099 56.287 0.439 0.000 0.953 107 K CB -2.110 30.558 32.500 0.280 0.000 1.058 107 K HN 0.502 nan 8.250 nan 0.000 0.504 108 A N 0.970 123.862 122.820 0.120 0.000 3.246 108 A HA -0.201 4.119 4.320 -0.000 0.000 0.432 108 A C 2.033 179.599 177.584 -0.030 0.000 0.580 108 A CA 1.856 53.909 52.037 0.026 0.000 1.769 108 A CB -1.133 17.879 19.000 0.020 0.000 0.976 108 A HN 0.360 nan 8.150 nan 0.000 0.571 109 L N -2.130 119.057 121.223 -0.059 0.000 2.425 109 L HA -0.419 3.921 4.340 -0.000 0.000 0.231 109 L C 2.346 179.136 176.870 -0.133 0.000 1.140 109 L CA 2.167 56.947 54.840 -0.100 0.000 0.856 109 L CB -1.528 40.451 42.059 -0.133 0.000 0.960 109 L HN 0.494 nan 8.230 nan 0.000 0.446 110 V N -0.229 119.625 119.914 -0.099 0.000 2.319 110 V HA -0.443 3.677 4.120 -0.000 0.000 0.264 110 V C 1.949 177.841 176.094 -0.335 0.000 1.107 110 V CA 2.450 64.637 62.300 -0.189 0.000 1.101 110 V CB -0.568 31.143 31.823 -0.186 0.000 0.704 110 V HN 0.578 nan 8.190 nan 0.000 0.454 111 D N -0.153 120.101 120.400 -0.243 0.000 2.089 111 D HA 0.098 4.738 4.640 -0.000 0.000 0.246 111 D C 2.122 178.320 176.300 -0.170 0.000 1.015 111 D CA 1.152 55.027 54.000 -0.209 0.000 0.917 111 D CB -1.176 39.542 40.800 -0.138 0.000 1.015 111 D HN 0.345 nan 8.370 nan 0.000 0.425 112 A N 0.641 123.390 122.820 -0.118 0.000 2.081 112 A HA -0.330 3.990 4.320 -0.000 0.000 0.229 112 A C 2.021 179.533 177.584 -0.120 0.000 1.441 112 A CA 3.380 55.358 52.037 -0.098 0.000 0.714 112 A CB -1.434 17.519 19.000 -0.079 0.000 0.831 112 A HN 0.442 nan 8.150 nan 0.000 0.531 113 S N -0.824 114.776 115.700 -0.166 0.000 2.326 113 S HA -0.068 4.402 4.470 -0.000 0.000 0.177 113 S C 1.554 176.017 174.600 -0.227 0.000 1.249 113 S CA 0.732 58.805 58.200 -0.210 0.000 1.797 113 S CB -0.745 62.265 63.200 -0.315 0.000 0.744 113 S HN 0.609 nan 8.310 nan 0.000 0.375 114 R N 2.361 122.664 120.500 -0.328 0.000 2.548 114 R HA -0.293 4.047 4.340 -0.000 0.000 0.215 114 R C 2.079 178.278 176.300 -0.168 0.000 0.867 114 R CA 2.385 58.323 56.100 -0.271 0.000 0.801 114 R CB -1.540 28.607 30.300 -0.255 0.000 0.854 114 R HN 0.657 nan 8.270 nan 0.000 0.429 115 N N 0.037 118.650 118.700 -0.145 0.000 2.073 115 N HA -0.118 4.622 4.740 -0.000 0.000 0.190 115 N C 1.886 177.344 175.510 -0.085 0.000 1.075 115 N CA 0.906 53.896 53.050 -0.099 0.000 0.866 115 N CB -0.480 37.956 38.487 -0.086 0.000 1.051 115 N HN 0.278 nan 8.380 nan 0.000 0.437 116 A N 2.084 124.855 122.820 -0.080 0.000 1.813 116 A HA -0.397 3.923 4.320 -0.000 0.000 0.282 116 A C 2.079 179.628 177.584 -0.058 0.000 2.939 116 A CA 3.256 55.255 52.037 -0.064 0.000 0.824 116 A CB -1.528 17.431 19.000 -0.068 0.000 0.815 116 A HN 0.679 nan 8.150 nan 0.000 0.565 117 R N 0.247 120.704 120.500 -0.073 0.000 2.190 117 R HA 0.073 4.413 4.340 -0.000 0.000 0.209 117 R C 1.347 177.619 176.300 -0.047 0.000 1.100 117 R CA 1.425 57.489 56.100 -0.059 0.000 0.887 117 R CB -0.645 29.607 30.300 -0.080 0.000 0.767 117 R HN 0.809 nan 8.270 nan 0.000 0.466 118 Q N 0.000 119.767 119.800 -0.055 0.000 2.315 118 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 118 Q CA 0.000 55.778 55.803 -0.042 0.000 1.022 118 Q CB 0.000 28.718 28.738 -0.033 0.000 1.108 118 Q HN 0.000 nan 8.270 nan 0.000 0.481