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 2nwa_1_E DATA FIRST_RESID 2 DATA SEQUENCE GXPVEFNTLI VTKGKEVRID ENIFTLEKDG YRVYPXEIPX DVRKTKFXEK DATA SEQUENCE SGTAEVQKLQ WEEGRTIITY KLTSLHSVNL 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 2 G C 0.000 174.897 174.900 -0.005 0.000 0.946 2 G CA 0.000 45.098 45.100 -0.004 0.000 0.502 5 V N -1.898 117.882 119.914 -0.224 0.000 3.114 5 V HA 0.849 4.969 4.120 0.001 0.000 0.308 5 V C -0.846 174.993 176.094 -0.425 0.000 1.168 5 V CA -0.668 61.456 62.300 -0.292 0.000 1.015 5 V CB 2.549 34.251 31.823 -0.202 0.000 1.050 5 V HN 0.864 nan 8.190 nan 0.000 0.433 6 E N 1.530 121.512 120.200 -0.363 0.000 2.210 6 E HA 0.585 4.936 4.350 0.001 0.000 0.266 6 E C -1.899 174.523 176.600 -0.298 0.000 0.883 6 E CA -0.745 55.431 56.400 -0.373 0.000 0.761 6 E CB 1.638 31.207 29.700 -0.218 0.000 1.156 6 E HN 0.622 nan 8.360 nan 0.000 0.412 7 F N 2.651 122.550 119.950 -0.086 0.000 2.411 7 F HA 0.369 4.896 4.527 0.001 0.000 0.350 7 F C 0.234 175.924 175.800 -0.184 0.000 1.114 7 F CA -0.762 57.169 58.000 -0.115 0.000 1.135 7 F CB 0.841 39.805 39.000 -0.060 0.000 1.120 7 F HN 0.353 nan 8.300 nan 0.000 0.495 8 N N 0.138 118.756 118.700 -0.137 0.000 2.321 8 N HA 0.372 5.112 4.740 0.001 0.000 0.299 8 N C 0.352 175.791 175.510 -0.118 0.000 1.048 8 N CA -0.401 52.503 53.050 -0.242 0.000 0.836 8 N CB 1.817 39.919 38.487 -0.641 0.000 1.269 8 N HN 0.641 nan 8.380 nan 0.000 0.486 9 T N -1.064 113.475 114.554 -0.025 0.000 3.010 9 T HA 0.341 4.691 4.350 0.001 0.000 0.257 9 T C -0.048 174.677 174.700 0.041 0.000 1.020 9 T CA 0.188 62.296 62.100 0.014 0.000 0.938 9 T CB 0.067 68.937 68.868 0.004 0.000 1.049 9 T HN 0.153 nan 8.240 nan 0.000 0.522 10 L N 1.197 122.456 121.223 0.060 0.000 2.409 10 L HA 0.565 4.905 4.340 0.001 0.000 0.262 10 L C -1.023 175.915 176.870 0.113 0.000 0.992 10 L CA -1.029 53.843 54.840 0.054 0.000 0.817 10 L CB 2.410 44.473 42.059 0.007 0.000 1.350 10 L HN 0.083 nan 8.230 nan 0.000 0.411 11 I N 3.049 123.620 120.570 0.003 0.000 2.312 11 I HA 0.292 4.463 4.170 0.001 0.000 0.291 11 I C -0.379 175.687 176.117 -0.085 0.000 1.031 11 I CA -0.375 60.873 61.300 -0.086 0.000 1.293 11 I CB 1.239 38.995 38.000 -0.407 0.000 1.403 11 I HN 0.139 nan 8.210 nan 0.000 0.484 12 V N 6.192 126.093 119.914 -0.021 0.000 2.293 12 V HA 0.210 4.331 4.120 0.001 0.000 0.275 12 V C 0.493 176.575 176.094 -0.021 0.000 1.021 12 V CA -0.598 61.686 62.300 -0.027 0.000 0.815 12 V CB 1.469 33.285 31.823 -0.012 0.000 1.025 12 V HN 0.840 nan 8.190 nan 0.000 0.448 13 T N 1.853 116.386 114.554 -0.035 0.000 2.747 13 T HA 0.314 4.665 4.350 0.001 0.000 0.301 13 T C 0.458 175.157 174.700 -0.002 0.000 0.952 13 T CA -0.885 61.210 62.100 -0.008 0.000 0.983 13 T CB 0.717 69.580 68.868 -0.009 0.000 0.930 13 T HN 0.342 nan 8.240 nan 0.000 0.494 14 K N 2.674 123.078 120.400 0.006 0.000 3.077 14 K HA 0.168 4.489 4.320 0.001 0.000 0.269 14 K C 1.640 178.247 176.600 0.013 0.000 0.973 14 K CA 0.406 56.697 56.287 0.006 0.000 1.162 14 K CB -0.882 31.621 32.500 0.005 0.000 1.079 14 K HN 1.144 nan 8.250 nan 0.000 0.456 15 G N 1.888 110.694 108.800 0.010 0.000 2.155 15 G HA2 -0.371 3.589 3.960 0.001 0.000 0.257 15 G HA3 -0.371 3.589 3.960 0.001 0.000 0.257 15 G C 0.579 175.493 174.900 0.023 0.000 0.983 15 G CA 0.960 46.068 45.100 0.013 0.000 0.676 15 G HN 0.573 nan 8.290 nan 0.000 0.528 16 K N 0.314 120.731 120.400 0.029 0.000 2.437 16 K HA 0.348 4.669 4.320 0.001 0.000 0.205 16 K C 0.707 177.342 176.600 0.057 0.000 1.026 16 K CA 0.058 56.368 56.287 0.039 0.000 1.153 16 K CB 0.408 32.928 32.500 0.034 0.000 0.863 16 K HN 0.504 nan 8.250 nan 0.000 0.502 17 E N 1.283 121.522 120.200 0.065 0.000 2.349 17 E HA 0.172 4.523 4.350 0.001 0.000 0.265 17 E C -0.752 175.923 176.600 0.124 0.000 1.064 17 E CA -0.681 55.782 56.400 0.105 0.000 0.886 17 E CB 1.488 31.253 29.700 0.108 0.000 1.036 17 E HN -0.057 nan 8.360 nan 0.000 0.413 18 V N 2.434 122.436 119.914 0.148 0.000 2.588 18 V HA 0.366 4.487 4.120 0.001 0.000 0.304 18 V C -0.066 176.109 176.094 0.136 0.000 1.042 18 V CA -1.105 61.272 62.300 0.129 0.000 0.877 18 V CB 1.511 33.370 31.823 0.059 0.000 0.996 18 V HN 0.742 nan 8.190 nan 0.000 0.425 19 R N 4.506 125.066 120.500 0.100 0.000 2.254 19 R HA 0.593 4.933 4.340 0.001 0.000 0.318 19 R C 0.448 176.631 176.300 -0.196 0.000 1.031 19 R CA -0.496 55.474 56.100 -0.217 0.000 0.905 19 R CB 0.657 30.747 30.300 -0.349 0.000 1.050 19 R HN 0.822 nan 8.270 nan 0.000 0.456 20 I N -2.784 117.636 120.570 -0.251 0.000 3.941 20 I HA 0.354 4.525 4.170 0.001 0.000 0.321 20 I C -0.189 175.822 176.117 -0.176 0.000 1.284 20 I CA 0.067 61.269 61.300 -0.164 0.000 1.226 20 I CB 0.185 38.107 38.000 -0.130 0.000 1.045 20 I HN 0.546 nan 8.210 nan 0.000 0.420 21 D N 1.015 121.258 120.400 -0.261 0.000 3.402 21 D HA 0.102 4.742 4.640 0.001 0.000 0.287 21 D C 0.744 176.887 176.300 -0.261 0.000 1.365 21 D CA 0.344 54.215 54.000 -0.216 0.000 1.012 21 D CB 0.723 41.409 40.800 -0.190 0.000 1.325 21 D HN 0.223 nan 8.370 nan 0.000 0.627 22 E N -0.074 119.998 120.200 -0.213 0.000 2.075 22 E HA 0.074 4.424 4.350 0.001 0.000 0.190 22 E C 0.851 177.305 176.600 -0.243 0.000 0.969 22 E CA 0.897 57.189 56.400 -0.180 0.000 0.815 22 E CB 0.088 29.731 29.700 -0.095 0.000 0.776 22 E HN 0.215 nan 8.360 nan 0.000 0.457 23 N N 0.586 119.140 118.700 -0.244 0.000 2.171 23 N HA 0.231 4.971 4.740 0.001 0.000 0.212 23 N C -0.259 175.066 175.510 -0.309 0.000 1.184 23 N CA -0.216 52.726 53.050 -0.180 0.000 0.888 23 N CB 0.943 39.423 38.487 -0.011 0.000 1.038 23 N HN 0.261 nan 8.380 nan 0.000 0.517 24 I N -1.413 118.856 120.570 -0.502 0.000 2.377 24 I HA 0.549 4.719 4.170 0.001 0.000 0.293 24 I C -1.047 174.589 176.117 -0.802 0.000 0.987 24 I CA -0.679 60.350 61.300 -0.451 0.000 1.185 24 I CB 0.693 38.544 38.000 -0.249 0.000 1.341 24 I HN -0.280 nan 8.210 nan 0.000 0.455 25 F N 2.326 121.947 119.950 -0.549 0.000 2.639 25 F HA 0.757 5.284 4.527 0.000 0.000 0.339 25 F C 0.375 175.865 175.800 -0.516 0.000 1.071 25 F CA -0.659 57.001 58.000 -0.566 0.000 0.994 25 F CB 2.240 40.791 39.000 -0.749 0.000 1.341 25 F HN 0.601 nan 8.300 nan 0.000 0.498 26 T N 0.110 114.620 114.554 -0.072 0.000 2.916 26 T HA 0.691 5.042 4.350 0.001 0.000 0.298 26 T C -1.441 173.316 174.700 0.096 0.000 1.031 26 T CA -0.687 61.410 62.100 -0.005 0.000 0.993 26 T CB 1.476 70.342 68.868 -0.003 0.000 1.045 26 T HN 0.654 nan 8.240 nan 0.000 0.454 27 L N 1.961 123.268 121.223 0.141 0.000 2.409 27 L HA 0.571 4.912 4.340 0.001 0.000 0.272 27 L C -0.562 176.366 176.870 0.097 0.000 0.980 27 L CA -0.679 54.245 54.840 0.139 0.000 0.826 27 L CB 2.099 44.267 42.059 0.181 0.000 1.268 27 L HN 0.879 nan 8.230 nan 0.000 0.407 28 E N 4.527 124.778 120.200 0.085 0.000 2.156 28 E HA 0.329 4.679 4.350 0.001 0.000 0.279 28 E C -1.108 175.540 176.600 0.080 0.000 0.965 28 E CA -0.700 55.750 56.400 0.083 0.000 0.789 28 E CB 1.189 30.928 29.700 0.065 0.000 1.098 28 E HN 0.308 nan 8.360 nan 0.000 0.397 29 K N 2.534 122.994 120.400 0.101 0.000 2.281 29 K HA 0.286 4.607 4.320 0.001 0.000 0.242 29 K C -0.815 175.805 176.600 0.033 0.000 0.971 29 K CA -0.784 55.555 56.287 0.087 0.000 0.834 29 K CB 1.519 34.118 32.500 0.165 0.000 1.181 29 K HN 0.585 nan 8.250 nan 0.000 0.435 30 D N 0.305 120.698 120.400 -0.012 0.000 2.256 30 D HA 0.428 5.068 4.640 0.001 0.000 0.250 30 D C 0.181 176.397 176.300 -0.140 0.000 1.093 30 D CA 0.794 54.748 54.000 -0.077 0.000 0.882 30 D CB 1.009 41.765 40.800 -0.073 0.000 1.185 30 D HN 0.646 nan 8.370 nan 0.000 0.437 31 G N 2.072 110.710 108.800 -0.271 0.000 2.730 31 G HA2 -0.222 3.738 3.960 0.001 0.000 0.686 31 G HA3 -0.222 3.738 3.960 0.001 0.000 0.686 31 G C -1.050 173.564 174.900 -0.477 0.000 1.343 31 G CA -0.820 44.027 45.100 -0.422 0.000 0.826 31 G HN 0.396 nan 8.290 nan 0.000 0.582 32 Y N 0.976 121.016 120.300 -0.433 0.000 2.539 32 Y HA 0.579 5.129 4.550 0.001 0.000 0.352 32 Y C 1.336 176.942 175.900 -0.490 0.000 1.004 32 Y CA -0.324 57.252 58.100 -0.874 0.000 1.278 32 Y CB 0.720 38.260 38.460 -1.533 0.000 1.136 32 Y HN 0.553 nan 8.280 nan 0.000 0.528 33 R N 1.107 121.672 120.500 0.107 0.000 2.536 33 R HA 0.671 5.011 4.340 0.001 0.000 0.279 33 R C -1.107 175.516 176.300 0.539 0.000 1.001 33 R CA -0.801 55.430 56.100 0.219 0.000 1.027 33 R CB 1.261 31.664 30.300 0.171 0.000 1.096 33 R HN 0.374 nan 8.270 nan 0.000 0.502 34 V N 3.899 124.000 119.914 0.311 0.000 2.357 34 V HA 0.382 4.503 4.120 0.001 0.000 0.284 34 V C -1.090 175.051 176.094 0.077 0.000 1.018 34 V CA -0.568 61.966 62.300 0.390 0.000 0.841 34 V CB 0.814 33.013 31.823 0.626 0.000 0.991 34 V HN 0.591 nan 8.190 nan 0.000 0.437 35 Y N 4.417 124.833 120.300 0.194 0.000 2.429 35 Y HA 0.608 5.159 4.550 0.001 0.000 0.342 35 Y C -1.445 174.491 175.900 0.060 0.000 1.004 35 Y CA -2.015 56.153 58.100 0.114 0.000 1.075 35 Y CB 1.423 39.940 38.460 0.096 0.000 1.214 35 Y HN 0.538 nan 8.280 nan 0.000 0.455 39 I N 3.662 124.251 120.570 0.032 0.000 2.353 39 I HA 0.343 4.513 4.170 0.001 0.000 0.293 39 I C -1.872 174.264 176.117 0.032 0.000 0.992 39 I CA -1.986 59.331 61.300 0.027 0.000 1.268 39 I CB 0.867 38.880 38.000 0.022 0.000 1.387 39 I HN -0.060 nan 8.210 nan 0.000 0.478 43 V N -0.657 119.194 119.914 -0.105 0.000 2.656 43 V HA 0.981 5.101 4.120 0.001 0.000 0.307 43 V C -0.737 175.299 176.094 -0.097 0.000 1.051 43 V CA -0.738 61.478 62.300 -0.139 0.000 0.893 43 V CB 1.886 33.587 31.823 -0.203 0.000 0.999 43 V HN 0.712 nan 8.190 nan 0.000 0.426 44 R N 2.317 122.766 120.500 -0.084 0.000 2.739 44 R HA 0.660 5.001 4.340 0.001 0.000 0.271 44 R C -0.114 176.163 176.300 -0.038 0.000 1.010 44 R CA -1.000 55.070 56.100 -0.050 0.000 0.897 44 R CB 1.863 32.142 30.300 -0.035 0.000 1.236 44 R HN 0.477 nan 8.270 nan 0.000 0.466 45 K N 0.394 120.785 120.400 -0.014 0.000 2.103 45 K HA 0.007 4.327 4.320 0.001 0.000 0.204 45 K C 0.421 177.023 176.600 0.004 0.000 1.052 45 K CA 2.012 58.296 56.287 -0.004 0.000 0.945 45 K CB 0.142 32.650 32.500 0.013 0.000 0.722 45 K HN 0.811 nan 8.250 nan 0.000 0.443 46 T N -3.965 110.599 114.554 0.017 0.000 2.887 46 T HA 0.364 4.715 4.350 0.001 0.000 0.292 46 T C 0.497 175.175 174.700 -0.036 0.000 1.087 46 T CA -0.913 61.186 62.100 -0.002 0.000 1.009 46 T CB 1.480 70.393 68.868 0.075 0.000 1.203 46 T HN -0.101 nan 8.240 nan 0.000 0.518 47 K N -0.599 119.715 120.400 -0.143 0.000 2.365 47 K HA 0.166 4.487 4.320 0.001 0.000 0.199 47 K C 0.084 176.612 176.600 -0.121 0.000 1.045 47 K CA 0.324 56.514 56.287 -0.162 0.000 0.962 47 K CB -0.211 32.145 32.500 -0.241 0.000 0.759 47 K HN 0.429 nan 8.250 nan 0.000 0.469 51 K N 1.568 121.912 120.400 -0.094 0.000 2.472 51 K HA 0.053 4.374 4.320 0.001 0.000 0.280 51 K C 0.373 176.929 176.600 -0.074 0.000 1.028 51 K CA 0.869 57.040 56.287 -0.194 0.000 1.045 51 K CB 0.666 32.844 32.500 -0.536 0.000 0.902 51 K HN 0.408 nan 8.250 nan 0.000 0.478 52 S N 2.439 118.117 115.700 -0.037 0.000 2.503 52 S HA 0.263 4.733 4.470 0.001 0.000 0.215 52 S C 0.395 175.021 174.600 0.044 0.000 1.003 52 S CA 0.535 58.748 58.200 0.021 0.000 0.910 52 S CB 0.162 63.355 63.200 -0.013 0.000 0.790 52 S HN 0.941 nan 8.310 nan 0.000 0.514 53 G N -0.686 108.120 108.800 0.010 0.000 2.327 53 G HA2 0.346 4.307 3.960 0.001 0.000 0.291 53 G HA3 0.346 4.307 3.960 0.001 0.000 0.291 53 G C -1.440 173.462 174.900 0.004 0.000 1.290 53 G CA -0.348 44.776 45.100 0.040 0.000 0.857 53 G HN 0.177 nan 8.290 nan 0.000 0.520 54 T N -0.103 114.472 114.554 0.035 0.000 2.887 54 T HA 0.902 5.253 4.350 0.001 0.000 0.288 54 T C 0.037 174.768 174.700 0.052 0.000 1.021 54 T CA 0.471 62.586 62.100 0.024 0.000 1.000 54 T CB 1.569 70.459 68.868 0.037 0.000 1.034 54 T HN 1.871 nan 8.240 nan 0.000 0.467 55 A N 1.969 124.811 122.820 0.036 0.000 2.588 55 A HA 0.830 5.151 4.320 0.001 0.000 0.290 55 A C -1.718 175.910 177.584 0.074 0.000 1.136 55 A CA -0.888 51.208 52.037 0.098 0.000 0.681 55 A CB 1.498 20.575 19.000 0.129 0.000 1.282 55 A HN 0.730 nan 8.150 nan 0.000 0.421 56 E N 0.114 120.391 120.200 0.128 0.000 2.274 56 E HA 0.456 4.807 4.350 0.001 0.000 0.269 56 E C -1.387 175.292 176.600 0.131 0.000 0.891 56 E CA -0.727 55.731 56.400 0.096 0.000 0.784 56 E CB 2.301 32.046 29.700 0.076 0.000 1.225 56 E HN 0.423 nan 8.360 nan 0.000 0.412 57 V N 4.174 124.149 119.914 0.102 0.000 2.529 57 V HA -0.066 4.055 4.120 0.001 0.000 0.292 57 V C 0.924 177.063 176.094 0.076 0.000 1.028 57 V CA 0.330 62.694 62.300 0.106 0.000 1.074 57 V CB 0.930 32.792 31.823 0.065 0.000 0.958 57 V HN 0.742 nan 8.190 nan 0.000 0.481 58 Q N 3.220 123.060 119.800 0.068 0.000 2.349 58 Q HA 0.210 4.551 4.340 0.001 0.000 0.209 58 Q C 0.649 176.660 176.000 0.019 0.000 0.920 58 Q CA 0.607 56.430 55.803 0.034 0.000 0.901 58 Q CB 0.691 29.441 28.738 0.020 0.000 1.021 58 Q HN 0.745 nan 8.270 nan 0.000 0.519 59 K N -0.059 120.354 120.400 0.023 0.000 2.527 59 K HA 0.570 4.891 4.320 0.001 0.000 0.260 59 K C -2.002 174.608 176.600 0.018 0.000 0.937 59 K CA -0.562 55.730 56.287 0.008 0.000 0.826 59 K CB 1.931 34.431 32.500 0.000 0.000 1.359 59 K HN 0.036 nan 8.250 nan 0.000 0.434 60 L N 3.663 124.885 121.223 -0.002 0.000 2.464 60 L HA 0.463 4.803 4.340 0.001 0.000 0.266 60 L C -1.785 175.060 176.870 -0.042 0.000 0.965 60 L CA -0.138 54.709 54.840 0.012 0.000 0.833 60 L CB 1.812 43.885 42.059 0.023 0.000 1.296 60 L HN 0.810 nan 8.230 nan 0.000 0.405 61 Q N 3.211 123.040 119.800 0.048 0.000 2.423 61 Q HA 0.521 4.862 4.340 0.001 0.000 0.278 61 Q C -2.022 174.167 176.000 0.315 0.000 1.097 61 Q CA -0.903 54.938 55.803 0.062 0.000 0.809 61 Q CB 2.217 31.002 28.738 0.079 0.000 1.391 61 Q HN 0.469 nan 8.270 nan 0.000 0.428 62 W N 1.083 122.448 121.300 0.108 0.000 2.632 62 W HA 0.633 5.293 4.660 0.001 0.000 0.328 62 W C -0.479 176.138 176.519 0.164 0.000 1.044 62 W CA -0.584 56.870 57.345 0.182 0.000 1.225 62 W CB 1.864 31.350 29.460 0.044 0.000 1.396 62 W HN 0.919 nan 8.180 nan 0.000 0.499 63 E N 1.315 121.799 120.200 0.473 0.000 2.597 63 E HA 0.170 4.521 4.350 0.001 0.000 0.310 63 E C -1.097 175.655 176.600 0.253 0.000 0.970 63 E CA -0.341 56.241 56.400 0.303 0.000 0.819 63 E CB 0.829 30.644 29.700 0.192 0.000 1.267 63 E HN 0.534 nan 8.360 nan 0.000 0.411 64 E N 2.811 123.146 120.200 0.225 0.000 2.273 64 E HA -0.269 4.081 4.350 0.001 0.000 0.177 64 E C 0.689 177.288 176.600 -0.002 0.000 1.511 64 E CA 0.812 57.283 56.400 0.117 0.000 0.675 64 E CB -1.390 28.350 29.700 0.067 0.000 1.094 64 E HN 1.061 nan 8.360 nan 0.000 0.348 65 G N 0.632 109.356 108.800 -0.126 0.000 2.230 65 G HA2 -0.412 3.549 3.960 0.001 0.000 0.270 65 G HA3 -0.412 3.549 3.960 0.001 0.000 0.270 65 G C 0.354 174.881 174.900 -0.623 0.000 0.987 65 G CA 1.390 46.073 45.100 -0.695 0.000 0.664 65 G HN 0.420 nan 8.290 nan 0.000 0.539 66 R N -1.062 119.285 120.500 -0.256 0.000 2.892 66 R HA 0.734 5.074 4.340 0.001 0.000 0.265 66 R C -0.639 175.710 176.300 0.083 0.000 1.025 66 R CA -0.121 55.913 56.100 -0.110 0.000 0.982 66 R CB 1.771 32.059 30.300 -0.020 0.000 1.185 66 R HN 0.163 nan 8.270 nan 0.000 0.484 67 T N 1.010 115.652 114.554 0.146 0.000 2.881 67 T HA 0.538 4.889 4.350 0.001 0.000 0.290 67 T C -1.129 173.724 174.700 0.256 0.000 1.000 67 T CA -0.712 61.593 62.100 0.341 0.000 0.978 67 T CB 0.934 70.080 68.868 0.462 0.000 0.997 67 T HN 0.532 nan 8.240 nan 0.000 0.443 68 I N 7.406 128.121 120.570 0.242 0.000 2.447 68 I HA 0.636 4.806 4.170 0.001 0.000 0.287 68 I C -0.854 175.339 176.117 0.126 0.000 1.023 68 I CA -1.458 59.934 61.300 0.153 0.000 1.083 68 I CB 1.025 39.094 38.000 0.115 0.000 1.245 68 I HN 0.790 nan 8.210 nan 0.000 0.434 69 I N 3.602 124.221 120.570 0.081 0.000 2.607 69 I HA 0.620 4.791 4.170 0.001 0.000 0.305 69 I C -0.791 175.373 176.117 0.079 0.000 0.995 69 I CA -0.398 60.929 61.300 0.046 0.000 1.148 69 I CB 2.138 40.075 38.000 -0.107 0.000 1.323 69 I HN 0.400 nan 8.210 nan 0.000 0.461 70 T N 4.695 119.288 114.554 0.066 0.000 2.833 70 T HA 0.498 4.848 4.350 0.001 0.000 0.297 70 T C -0.959 173.786 174.700 0.074 0.000 1.015 70 T CA -0.356 61.756 62.100 0.019 0.000 0.963 70 T CB 0.396 69.254 68.868 -0.016 0.000 0.955 70 T HN 0.593 nan 8.240 nan 0.000 0.449 71 Y N 0.452 120.770 120.300 0.030 0.000 2.524 71 Y HA 0.742 5.292 4.550 0.001 0.000 0.344 71 Y C -0.266 175.694 175.900 0.101 0.000 1.012 71 Y CA -1.592 56.533 58.100 0.042 0.000 1.068 71 Y CB 1.386 39.855 38.460 0.015 0.000 1.249 71 Y HN 0.351 nan 8.280 nan 0.000 0.468 72 K N 3.568 124.099 120.400 0.219 0.000 2.281 72 K HA 0.381 4.702 4.320 0.001 0.000 0.272 72 K C -1.558 175.204 176.600 0.268 0.000 1.048 72 K CA -0.804 55.573 56.287 0.150 0.000 0.898 72 K CB 0.864 33.412 32.500 0.080 0.000 1.128 72 K HN 0.857 nan 8.250 nan 0.000 0.460 73 L N 5.402 126.829 121.223 0.340 0.000 2.433 73 L HA 0.069 4.410 4.340 0.001 0.000 0.275 73 L C 1.158 178.145 176.870 0.194 0.000 1.128 73 L CA 0.799 55.838 54.840 0.332 0.000 0.875 73 L CB 0.870 43.193 42.059 0.440 0.000 1.171 73 L HN 0.848 nan 8.230 nan 0.000 0.463 74 T N -0.758 113.882 114.554 0.144 0.000 3.060 74 T HA 0.281 4.631 4.350 0.001 0.000 0.249 74 T C 0.372 175.123 174.700 0.085 0.000 1.079 74 T CA 0.395 62.553 62.100 0.098 0.000 1.013 74 T CB -0.207 68.707 68.868 0.077 0.000 0.975 74 T HN 0.675 nan 8.240 nan 0.000 0.518 75 S N -0.051 115.704 115.700 0.093 0.000 2.614 75 S HA 0.605 5.075 4.470 0.001 0.000 0.280 75 S C -1.893 172.759 174.600 0.087 0.000 1.111 75 S CA -1.194 57.054 58.200 0.081 0.000 0.847 75 S CB 0.849 64.092 63.200 0.072 0.000 1.079 75 S HN 0.096 nan 8.310 nan 0.000 0.452 76 L N 2.256 123.528 121.223 0.082 0.000 2.325 76 L HA 0.657 4.998 4.340 0.001 0.000 0.278 76 L C 1.003 177.940 176.870 0.112 0.000 1.023 76 L CA -0.354 54.537 54.840 0.086 0.000 0.811 76 L CB 1.226 43.324 42.059 0.064 0.000 1.249 76 L HN 1.043 nan 8.230 nan 0.000 0.431 77 H N 0.562 119.639 119.070 0.012 0.000 2.797 77 H HA 0.244 4.800 4.556 0.001 0.000 0.327 77 H C 0.276 175.610 175.328 0.010 0.000 1.268 77 H CA 0.880 56.934 56.048 0.010 0.000 1.882 77 H CB 0.346 30.112 29.762 0.007 0.000 1.611 77 H HN 0.543 nan 8.280 nan 0.000 0.725 78 S N 1.367 117.060 115.700 -0.011 0.000 4.183 78 S HA 0.137 4.608 4.470 0.001 0.000 0.195 78 S C -0.392 174.206 174.600 -0.003 0.000 1.421 78 S CA -0.157 58.004 58.200 -0.066 0.000 0.920 78 S CB -0.637 62.573 63.200 0.017 0.000 1.525 78 S HN 0.390 nan 8.310 nan 0.000 0.447 79 V N 3.928 123.836 119.914 -0.010 0.000 2.364 79 V HA 0.158 4.278 4.120 0.001 0.000 0.252 79 V C 0.408 176.501 176.094 -0.001 0.000 1.075 79 V CA -0.522 61.783 62.300 0.007 0.000 1.033 79 V CB -0.578 31.252 31.823 0.013 0.000 1.116 79 V HN 0.650 nan 8.190 nan 0.000 0.488 80 N N 5.403 124.105 118.700 0.004 0.000 2.340 80 N HA 0.183 4.923 4.740 0.001 0.000 0.236 80 N C 0.117 175.628 175.510 0.003 0.000 1.296 80 N CA -0.223 52.828 53.050 0.002 0.000 0.896 80 N CB 0.232 38.723 38.487 0.006 0.000 1.127 80 N HN 0.621 nan 8.380 nan 0.000 0.442 81 L N 0.000 121.224 121.223 0.001 0.000 2.949 81 L HA 0.000 4.341 4.340 0.001 0.000 0.249 81 L CA 0.000 54.841 54.840 0.002 0.000 0.813 81 L CB 0.000 42.061 42.059 0.003 0.000 0.961 81 L HN 0.000 nan 8.230 nan 0.000 0.502