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_H 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 3.960 3.960 -0.000 0.000 0.244 2 G C 0.000 174.899 174.900 -0.002 0.000 0.946 2 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 5 V N -1.695 118.093 119.914 -0.210 0.000 3.078 5 V HA 0.834 4.954 4.120 -0.000 0.000 0.311 5 V C -0.785 175.058 176.094 -0.418 0.000 1.138 5 V CA -0.650 61.487 62.300 -0.270 0.000 1.007 5 V CB 2.598 34.316 31.823 -0.176 0.000 1.045 5 V HN 0.836 nan 8.190 nan 0.000 0.432 6 E N 1.843 121.837 120.200 -0.344 0.000 2.187 6 E HA 0.583 4.933 4.350 -0.000 0.000 0.268 6 E C -1.871 174.546 176.600 -0.305 0.000 0.896 6 E CA -0.771 55.410 56.400 -0.366 0.000 0.766 6 E CB 1.605 31.181 29.700 -0.207 0.000 1.142 6 E HN 0.636 nan 8.360 nan 0.000 0.408 7 F N 2.728 122.632 119.950 -0.077 0.000 2.405 7 F HA 0.365 4.892 4.527 -0.000 0.000 0.355 7 F C 0.149 175.844 175.800 -0.175 0.000 1.121 7 F CA -0.828 57.108 58.000 -0.106 0.000 1.112 7 F CB 0.807 39.776 39.000 -0.053 0.000 1.126 7 F HN 0.344 nan 8.300 nan 0.000 0.481 8 N N 0.200 118.820 118.700 -0.132 0.000 2.362 8 N HA 0.365 5.105 4.740 -0.000 0.000 0.298 8 N C 0.506 175.957 175.510 -0.098 0.000 1.048 8 N CA -0.380 52.533 53.050 -0.228 0.000 0.858 8 N CB 1.757 39.880 38.487 -0.608 0.000 1.218 8 N HN 0.632 nan 8.380 nan 0.000 0.488 9 T N -1.030 113.515 114.554 -0.016 0.000 3.023 9 T HA 0.322 4.672 4.350 -0.000 0.000 0.253 9 T C 0.002 174.730 174.700 0.046 0.000 1.038 9 T CA 0.245 62.356 62.100 0.020 0.000 0.962 9 T CB 0.080 68.952 68.868 0.006 0.000 1.018 9 T HN 0.145 nan 8.240 nan 0.000 0.521 10 L N 1.234 122.494 121.223 0.063 0.000 2.409 10 L HA 0.560 4.900 4.340 -0.000 0.000 0.262 10 L C -0.937 176.002 176.870 0.116 0.000 0.992 10 L CA -1.038 53.836 54.840 0.057 0.000 0.817 10 L CB 2.376 44.440 42.059 0.008 0.000 1.350 10 L HN 0.086 nan 8.230 nan 0.000 0.411 11 I N 3.129 123.707 120.570 0.013 0.000 2.301 11 I HA 0.270 4.440 4.170 -0.000 0.000 0.292 11 I C -0.350 175.725 176.117 -0.071 0.000 1.046 11 I CA -0.347 60.912 61.300 -0.069 0.000 1.282 11 I CB 1.190 38.963 38.000 -0.379 0.000 1.409 11 I HN 0.142 nan 8.210 nan 0.000 0.484 12 V N 6.268 126.183 119.914 0.002 0.000 2.293 12 V HA 0.197 4.317 4.120 -0.000 0.000 0.275 12 V C 0.567 176.665 176.094 0.006 0.000 1.021 12 V CA -0.590 61.711 62.300 0.003 0.000 0.815 12 V CB 1.379 33.221 31.823 0.032 0.000 1.025 12 V HN 0.836 nan 8.190 nan 0.000 0.448 13 T N 1.931 116.476 114.554 -0.015 0.000 2.727 13 T HA 0.311 4.661 4.350 -0.000 0.000 0.298 13 T C 0.478 175.188 174.700 0.017 0.000 0.942 13 T CA -0.876 61.229 62.100 0.010 0.000 0.997 13 T CB 0.748 69.618 68.868 0.002 0.000 0.917 13 T HN 0.346 nan 8.240 nan 0.000 0.487 14 K N 2.688 123.106 120.400 0.030 0.000 3.077 14 K HA 0.179 4.499 4.320 -0.000 0.000 0.269 14 K C 1.632 178.245 176.600 0.022 0.000 0.973 14 K CA 0.402 56.706 56.287 0.027 0.000 1.162 14 K CB -0.807 31.712 32.500 0.031 0.000 1.079 14 K HN 1.149 nan 8.250 nan 0.000 0.456 15 G N 1.908 110.718 108.800 0.018 0.000 2.155 15 G HA2 -0.367 3.593 3.960 -0.000 0.000 0.257 15 G HA3 -0.367 3.593 3.960 -0.000 0.000 0.257 15 G C 0.577 175.493 174.900 0.026 0.000 0.983 15 G CA 0.901 46.010 45.100 0.015 0.000 0.676 15 G HN 0.563 nan 8.290 nan 0.000 0.528 16 K N 0.317 120.739 120.400 0.036 0.000 2.397 16 K HA 0.346 4.666 4.320 -0.000 0.000 0.202 16 K C 0.718 177.357 176.600 0.065 0.000 1.022 16 K CA 0.060 56.374 56.287 0.046 0.000 1.141 16 K CB 0.407 32.934 32.500 0.044 0.000 0.857 16 K HN 0.504 nan 8.250 nan 0.000 0.514 17 E N 1.317 121.560 120.200 0.072 0.000 2.349 17 E HA 0.165 4.515 4.350 -0.000 0.000 0.265 17 E C -0.733 175.943 176.600 0.127 0.000 1.064 17 E CA -0.656 55.811 56.400 0.112 0.000 0.886 17 E CB 1.453 31.224 29.700 0.119 0.000 1.036 17 E HN -0.058 nan 8.360 nan 0.000 0.413 18 V N 2.389 122.393 119.914 0.151 0.000 2.588 18 V HA 0.360 4.480 4.120 -0.000 0.000 0.304 18 V C -0.059 176.121 176.094 0.142 0.000 1.042 18 V CA -1.103 61.276 62.300 0.133 0.000 0.877 18 V CB 1.496 33.357 31.823 0.063 0.000 0.996 18 V HN 0.741 nan 8.190 nan 0.000 0.425 19 R N 4.514 125.083 120.500 0.114 0.000 2.308 19 R HA 0.595 4.935 4.340 -0.000 0.000 0.305 19 R C 0.442 176.628 176.300 -0.189 0.000 1.053 19 R CA -0.491 55.489 56.100 -0.201 0.000 0.957 19 R CB 0.663 30.760 30.300 -0.339 0.000 1.022 19 R HN 0.822 nan 8.270 nan 0.000 0.461 20 I N -2.868 117.552 120.570 -0.249 0.000 3.941 20 I HA 0.373 4.543 4.170 -0.000 0.000 0.321 20 I C -0.211 175.801 176.117 -0.175 0.000 1.284 20 I CA 0.020 61.223 61.300 -0.162 0.000 1.226 20 I CB 0.199 38.122 38.000 -0.129 0.000 1.045 20 I HN 0.545 nan 8.210 nan 0.000 0.420 21 D N 1.024 121.269 120.400 -0.259 0.000 3.561 21 D HA 0.096 4.736 4.640 -0.000 0.000 0.302 21 D C 0.688 176.829 176.300 -0.264 0.000 1.417 21 D CA 0.317 54.188 54.000 -0.215 0.000 0.994 21 D CB 0.733 41.419 40.800 -0.189 0.000 1.358 21 D HN 0.212 nan 8.370 nan 0.000 0.626 22 E N -0.038 120.034 120.200 -0.213 0.000 2.060 22 E HA 0.052 4.402 4.350 -0.000 0.000 0.189 22 E C 0.870 177.322 176.600 -0.248 0.000 0.974 22 E CA 1.005 57.295 56.400 -0.182 0.000 0.808 22 E CB 0.060 29.702 29.700 -0.097 0.000 0.768 22 E HN 0.224 nan 8.360 nan 0.000 0.453 23 N N 0.531 119.081 118.700 -0.250 0.000 2.171 23 N HA 0.226 4.966 4.740 -0.000 0.000 0.212 23 N C -0.241 175.074 175.510 -0.326 0.000 1.184 23 N CA -0.216 52.721 53.050 -0.188 0.000 0.888 23 N CB 0.919 39.397 38.487 -0.014 0.000 1.038 23 N HN 0.261 nan 8.380 nan 0.000 0.517 24 I N -1.265 119.000 120.570 -0.509 0.000 2.359 24 I HA 0.530 4.700 4.170 -0.000 0.000 0.294 24 I C -1.042 174.593 176.117 -0.803 0.000 0.987 24 I CA -0.656 60.369 61.300 -0.458 0.000 1.225 24 I CB 0.603 38.453 38.000 -0.251 0.000 1.366 24 I HN -0.278 nan 8.210 nan 0.000 0.466 25 F N 2.527 122.141 119.950 -0.560 0.000 2.613 25 F HA 0.752 5.279 4.527 -0.000 0.000 0.342 25 F C 0.432 175.901 175.800 -0.552 0.000 1.066 25 F CA -0.664 56.979 58.000 -0.595 0.000 1.002 25 F CB 2.206 40.731 39.000 -0.791 0.000 1.319 25 F HN 0.590 nan 8.300 nan 0.000 0.495 26 T N 0.146 114.647 114.554 -0.090 0.000 2.886 26 T HA 0.694 5.044 4.350 -0.000 0.000 0.292 26 T C -1.399 173.364 174.700 0.104 0.000 1.012 26 T CA -0.700 61.396 62.100 -0.007 0.000 0.982 26 T CB 1.511 70.379 68.868 -0.001 0.000 1.018 26 T HN 0.652 nan 8.240 nan 0.000 0.451 27 L N 1.823 123.142 121.223 0.161 0.000 2.410 27 L HA 0.592 4.931 4.340 -0.000 0.000 0.270 27 L C -0.640 176.299 176.870 0.116 0.000 0.983 27 L CA -0.696 54.242 54.840 0.164 0.000 0.822 27 L CB 2.170 44.360 42.059 0.218 0.000 1.285 27 L HN 0.888 nan 8.230 nan 0.000 0.409 28 E N 4.426 124.686 120.200 0.101 0.000 2.133 28 E HA 0.337 4.687 4.350 -0.000 0.000 0.274 28 E C -1.179 175.478 176.600 0.095 0.000 0.930 28 E CA -0.727 55.731 56.400 0.097 0.000 0.770 28 E CB 1.252 30.998 29.700 0.076 0.000 1.104 28 E HN 0.309 nan 8.360 nan 0.000 0.403 29 K N 2.613 123.083 120.400 0.117 0.000 2.281 29 K HA 0.279 4.599 4.320 -0.000 0.000 0.242 29 K C -0.798 175.832 176.600 0.051 0.000 0.971 29 K CA -0.800 55.550 56.287 0.106 0.000 0.834 29 K CB 1.546 34.156 32.500 0.184 0.000 1.181 29 K HN 0.586 nan 8.250 nan 0.000 0.435 30 D N 0.471 120.875 120.400 0.006 0.000 2.256 30 D HA 0.399 5.038 4.640 -0.000 0.000 0.250 30 D C 0.245 176.473 176.300 -0.120 0.000 1.093 30 D CA 0.917 54.881 54.000 -0.060 0.000 0.882 30 D CB 0.919 41.685 40.800 -0.057 0.000 1.185 30 D HN 0.651 nan 8.370 nan 0.000 0.437 31 G N 2.206 110.857 108.800 -0.249 0.000 2.730 31 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.686 31 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.686 31 G C -0.960 173.685 174.900 -0.425 0.000 1.343 31 G CA -0.803 44.057 45.100 -0.400 0.000 0.826 31 G HN 0.401 nan 8.290 nan 0.000 0.582 32 Y N 1.054 121.118 120.300 -0.393 0.000 2.624 32 Y HA 0.546 5.096 4.550 -0.000 0.000 0.354 32 Y C 1.383 177.041 175.900 -0.404 0.000 1.051 32 Y CA -0.272 57.360 58.100 -0.779 0.000 1.377 32 Y CB 0.581 38.206 38.460 -1.393 0.000 1.168 32 Y HN 0.542 nan 8.280 nan 0.000 0.525 33 R N 1.067 121.668 120.500 0.169 0.000 2.536 33 R HA 0.682 5.022 4.340 -0.000 0.000 0.279 33 R C -1.095 175.524 176.300 0.531 0.000 1.001 33 R CA -0.799 55.443 56.100 0.238 0.000 1.027 33 R CB 1.282 31.682 30.300 0.167 0.000 1.096 33 R HN 0.357 nan 8.270 nan 0.000 0.502 34 V N 3.723 123.819 119.914 0.303 0.000 2.409 34 V HA 0.398 4.518 4.120 -0.000 0.000 0.291 34 V C -1.161 174.991 176.094 0.098 0.000 1.020 34 V CA -0.593 61.939 62.300 0.387 0.000 0.848 34 V CB 0.947 33.143 31.823 0.622 0.000 0.990 34 V HN 0.595 nan 8.190 nan 0.000 0.430 35 Y N 4.298 124.712 120.300 0.189 0.000 2.446 35 Y HA 0.604 5.154 4.550 -0.000 0.000 0.345 35 Y C -1.458 174.478 175.900 0.059 0.000 0.984 35 Y CA -2.023 56.145 58.100 0.113 0.000 1.058 35 Y CB 1.467 39.985 38.460 0.096 0.000 1.220 35 Y HN 0.545 nan 8.280 nan 0.000 0.455 39 I N 3.562 124.150 120.570 0.030 0.000 2.353 39 I HA 0.358 4.528 4.170 -0.000 0.000 0.293 39 I C -1.878 174.258 176.117 0.031 0.000 0.992 39 I CA -2.032 59.284 61.300 0.026 0.000 1.268 39 I CB 0.968 38.981 38.000 0.022 0.000 1.387 39 I HN -0.063 nan 8.210 nan 0.000 0.478 43 V N -0.577 119.277 119.914 -0.099 0.000 2.604 43 V HA 0.986 5.105 4.120 -0.000 0.000 0.305 43 V C -0.664 175.376 176.094 -0.091 0.000 1.043 43 V CA -0.724 61.497 62.300 -0.132 0.000 0.888 43 V CB 1.895 33.602 31.823 -0.193 0.000 0.995 43 V HN 0.713 nan 8.190 nan 0.000 0.429 44 R N 2.251 122.706 120.500 -0.075 0.000 2.739 44 R HA 0.650 4.989 4.340 -0.000 0.000 0.271 44 R C -0.116 176.171 176.300 -0.023 0.000 1.010 44 R CA -1.003 55.073 56.100 -0.040 0.000 0.897 44 R CB 1.780 32.065 30.300 -0.025 0.000 1.236 44 R HN 0.468 nan 8.270 nan 0.000 0.466 45 K N 0.173 120.571 120.400 -0.002 0.000 2.103 45 K HA 0.058 4.378 4.320 -0.000 0.000 0.204 45 K C 0.198 176.816 176.600 0.029 0.000 1.052 45 K CA 1.686 57.977 56.287 0.007 0.000 0.945 45 K CB 0.184 32.691 32.500 0.011 0.000 0.722 45 K HN 0.617 nan 8.250 nan 0.000 0.443 46 T N -1.666 112.920 114.554 0.054 0.000 2.816 46 T HA 0.285 4.635 4.350 -0.000 0.000 0.299 46 T C -1.128 173.633 174.700 0.101 0.000 1.230 46 T CA -0.805 61.349 62.100 0.091 0.000 1.007 46 T CB 1.082 70.031 68.868 0.136 0.000 1.289 46 T HN -0.047 nan 8.240 nan 0.000 0.508 47 K N 1.327 121.789 120.400 0.102 0.000 2.878 47 K HA 0.213 4.533 4.320 -0.000 0.000 0.242 47 K C -0.606 175.952 176.600 -0.070 0.000 0.985 47 K CA 0.205 56.497 56.287 0.009 0.000 1.168 47 K CB -0.294 32.184 32.500 -0.036 0.000 0.993 47 K HN 0.295 nan 8.250 nan 0.000 0.476 51 K N 1.482 121.834 120.400 -0.080 0.000 2.412 51 K HA 0.171 4.491 4.320 -0.000 0.000 0.284 51 K C 0.524 177.089 176.600 -0.059 0.000 1.046 51 K CA 0.765 56.944 56.287 -0.180 0.000 0.999 51 K CB 0.690 32.880 32.500 -0.516 0.000 0.941 51 K HN 0.254 nan 8.250 nan 0.000 0.474 52 S N 2.540 118.225 115.700 -0.025 0.000 2.492 52 S HA 0.251 4.721 4.470 -0.000 0.000 0.218 52 S C 0.469 175.097 174.600 0.046 0.000 1.016 52 S CA 0.582 58.799 58.200 0.027 0.000 0.916 52 S CB 0.156 63.351 63.200 -0.009 0.000 0.791 52 S HN 0.920 nan 8.310 nan 0.000 0.513 53 G N -0.768 108.039 108.800 0.011 0.000 2.333 53 G HA2 0.373 4.333 3.960 -0.000 0.000 0.288 53 G HA3 0.373 4.333 3.960 -0.000 0.000 0.288 53 G C -1.499 173.401 174.900 0.001 0.000 1.286 53 G CA -0.329 44.794 45.100 0.037 0.000 0.865 53 G HN 0.182 nan 8.290 nan 0.000 0.506 54 T N -0.103 114.470 114.554 0.030 0.000 2.887 54 T HA 0.891 5.241 4.350 -0.000 0.000 0.288 54 T C -0.019 174.709 174.700 0.046 0.000 1.021 54 T CA 0.445 62.557 62.100 0.020 0.000 1.000 54 T CB 1.573 70.463 68.868 0.035 0.000 1.034 54 T HN 1.845 nan 8.240 nan 0.000 0.467 55 A N 2.066 124.903 122.820 0.029 0.000 2.588 55 A HA 0.836 5.156 4.320 -0.000 0.000 0.290 55 A C -1.711 175.913 177.584 0.068 0.000 1.136 55 A CA -0.905 51.185 52.037 0.089 0.000 0.681 55 A CB 1.508 20.569 19.000 0.102 0.000 1.282 55 A HN 0.733 nan 8.150 nan 0.000 0.421 56 E N 0.165 120.439 120.200 0.123 0.000 2.274 56 E HA 0.452 4.802 4.350 -0.000 0.000 0.269 56 E C -1.355 175.321 176.600 0.127 0.000 0.891 56 E CA -0.724 55.731 56.400 0.092 0.000 0.784 56 E CB 2.275 32.020 29.700 0.074 0.000 1.225 56 E HN 0.421 nan 8.360 nan 0.000 0.412 57 V N 4.116 124.087 119.914 0.095 0.000 2.529 57 V HA -0.076 4.044 4.120 -0.000 0.000 0.292 57 V C 0.927 177.064 176.094 0.072 0.000 1.028 57 V CA 0.424 62.783 62.300 0.098 0.000 1.074 57 V CB 0.907 32.759 31.823 0.049 0.000 0.958 57 V HN 0.751 nan 8.190 nan 0.000 0.481 58 Q N 3.202 123.042 119.800 0.066 0.000 2.396 58 Q HA 0.230 4.570 4.340 -0.000 0.000 0.220 58 Q C 0.601 176.612 176.000 0.018 0.000 0.900 58 Q CA 0.487 56.310 55.803 0.034 0.000 0.925 58 Q CB 0.799 29.550 28.738 0.021 0.000 1.065 58 Q HN 0.746 nan 8.270 nan 0.000 0.535 59 K N 0.026 120.439 120.400 0.022 0.000 2.546 59 K HA 0.564 4.884 4.320 -0.000 0.000 0.264 59 K C -2.046 174.564 176.600 0.016 0.000 0.937 59 K CA -0.551 55.741 56.287 0.007 0.000 0.833 59 K CB 1.954 34.454 32.500 0.001 0.000 1.378 59 K HN 0.033 nan 8.250 nan 0.000 0.432 60 L N 3.515 124.736 121.223 -0.003 0.000 2.464 60 L HA 0.490 4.830 4.340 -0.000 0.000 0.266 60 L C -1.813 175.035 176.870 -0.036 0.000 0.965 60 L CA -0.120 54.727 54.840 0.012 0.000 0.833 60 L CB 1.852 43.922 42.059 0.019 0.000 1.296 60 L HN 0.825 nan 8.230 nan 0.000 0.405 61 Q N 3.063 122.893 119.800 0.051 0.000 2.421 61 Q HA 0.525 4.865 4.340 -0.000 0.000 0.280 61 Q C -2.043 174.143 176.000 0.310 0.000 1.085 61 Q CA -0.913 54.927 55.803 0.062 0.000 0.807 61 Q CB 2.170 30.955 28.738 0.079 0.000 1.405 61 Q HN 0.483 nan 8.270 nan 0.000 0.419 62 W N 1.010 122.371 121.300 0.101 0.000 2.632 62 W HA 0.641 5.301 4.660 -0.000 0.000 0.328 62 W C -0.518 176.089 176.519 0.147 0.000 1.044 62 W CA -0.560 56.881 57.345 0.160 0.000 1.225 62 W CB 1.882 31.347 29.460 0.008 0.000 1.396 62 W HN 0.920 nan 8.180 nan 0.000 0.499 63 E N 1.312 121.782 120.200 0.451 0.000 2.597 63 E HA 0.168 4.518 4.350 -0.000 0.000 0.310 63 E C -1.061 175.691 176.600 0.254 0.000 0.970 63 E CA -0.340 56.234 56.400 0.291 0.000 0.819 63 E CB 0.834 30.648 29.700 0.189 0.000 1.267 63 E HN 0.534 nan 8.360 nan 0.000 0.411 64 E N 2.796 123.131 120.200 0.224 0.000 2.222 64 E HA -0.279 4.071 4.350 -0.000 0.000 0.189 64 E C 0.695 177.312 176.600 0.029 0.000 1.415 64 E CA 0.870 57.347 56.400 0.129 0.000 0.689 64 E CB -1.420 28.325 29.700 0.073 0.000 1.107 64 E HN 1.065 nan 8.360 nan 0.000 0.350 65 G N 0.385 109.156 108.800 -0.049 0.000 2.216 65 G HA2 -0.412 3.548 3.960 -0.000 0.000 0.269 65 G HA3 -0.412 3.548 3.960 -0.000 0.000 0.269 65 G C 0.344 174.863 174.900 -0.634 0.000 0.981 65 G CA 1.258 45.963 45.100 -0.660 0.000 0.658 65 G HN 0.414 nan 8.290 nan 0.000 0.539 66 R N -0.893 119.472 120.500 -0.224 0.000 2.892 66 R HA 0.728 5.068 4.340 -0.000 0.000 0.265 66 R C -0.655 175.716 176.300 0.118 0.000 1.025 66 R CA -0.105 55.941 56.100 -0.090 0.000 0.982 66 R CB 1.784 32.081 30.300 -0.006 0.000 1.185 66 R HN 0.163 nan 8.270 nan 0.000 0.484 67 T N 1.153 115.808 114.554 0.168 0.000 2.848 67 T HA 0.530 4.880 4.350 -0.000 0.000 0.285 67 T C -1.071 173.789 174.700 0.266 0.000 0.995 67 T CA -0.717 61.597 62.100 0.358 0.000 0.970 67 T CB 0.907 70.069 68.868 0.490 0.000 0.976 67 T HN 0.529 nan 8.240 nan 0.000 0.441 68 I N 7.524 128.242 120.570 0.247 0.000 2.418 68 I HA 0.638 4.808 4.170 -0.000 0.000 0.287 68 I C -0.837 175.360 176.117 0.134 0.000 1.008 68 I CA -1.436 59.961 61.300 0.161 0.000 1.104 68 I CB 0.983 39.057 38.000 0.122 0.000 1.264 68 I HN 0.779 nan 8.210 nan 0.000 0.438 69 I N 3.585 124.210 120.570 0.092 0.000 2.648 69 I HA 0.611 4.780 4.170 -0.000 0.000 0.304 69 I C -0.847 175.324 176.117 0.089 0.000 1.009 69 I CA -0.419 60.913 61.300 0.054 0.000 1.114 69 I CB 2.175 40.117 38.000 -0.096 0.000 1.293 69 I HN 0.401 nan 8.210 nan 0.000 0.449 70 T N 4.872 119.469 114.554 0.071 0.000 2.833 70 T HA 0.494 4.843 4.350 -0.000 0.000 0.297 70 T C -0.905 173.844 174.700 0.081 0.000 1.015 70 T CA -0.352 61.763 62.100 0.024 0.000 0.963 70 T CB 0.308 69.169 68.868 -0.011 0.000 0.955 70 T HN 0.593 nan 8.240 nan 0.000 0.449 71 Y N 0.418 120.737 120.300 0.032 0.000 2.549 71 Y HA 0.746 5.296 4.550 -0.000 0.000 0.339 71 Y C -0.247 175.717 175.900 0.106 0.000 1.053 71 Y CA -1.603 56.524 58.100 0.044 0.000 1.105 71 Y CB 1.391 39.862 38.460 0.018 0.000 1.258 71 Y HN 0.334 nan 8.280 nan 0.000 0.478 72 K N 3.359 123.903 120.400 0.239 0.000 2.263 72 K HA 0.394 4.714 4.320 -0.000 0.000 0.272 72 K C -1.605 175.170 176.600 0.291 0.000 1.033 72 K CA -0.805 55.582 56.287 0.166 0.000 0.884 72 K CB 0.927 33.480 32.500 0.088 0.000 1.107 72 K HN 0.853 nan 8.250 nan 0.000 0.460 73 L N 5.176 126.619 121.223 0.366 0.000 2.361 73 L HA 0.099 4.439 4.340 -0.000 0.000 0.278 73 L C 1.084 178.076 176.870 0.202 0.000 1.113 73 L CA 0.784 55.832 54.840 0.347 0.000 0.849 73 L CB 1.021 43.352 42.059 0.453 0.000 1.155 73 L HN 0.852 nan 8.230 nan 0.000 0.452 74 T N -0.807 113.834 114.554 0.146 0.000 3.040 74 T HA 0.329 4.679 4.350 -0.000 0.000 0.250 74 T C 0.289 175.040 174.700 0.086 0.000 1.058 74 T CA 0.369 62.529 62.100 0.100 0.000 0.988 74 T CB -0.226 68.688 68.868 0.077 0.000 0.993 74 T HN 0.690 nan 8.240 nan 0.000 0.519 75 S N 0.024 115.780 115.700 0.094 0.000 2.622 75 S HA 0.594 5.064 4.470 -0.000 0.000 0.275 75 S C -1.980 172.671 174.600 0.086 0.000 1.112 75 S CA -1.195 57.054 58.200 0.082 0.000 0.837 75 S CB 0.767 64.011 63.200 0.072 0.000 1.082 75 S HN 0.097 nan 8.310 nan 0.000 0.456 76 L N 2.178 123.450 121.223 0.081 0.000 2.334 76 L HA 0.662 5.002 4.340 -0.000 0.000 0.276 76 L C 1.002 177.938 176.870 0.111 0.000 1.014 76 L CA -0.382 54.509 54.840 0.085 0.000 0.815 76 L CB 1.237 43.334 42.059 0.063 0.000 1.268 76 L HN 1.044 nan 8.230 nan 0.000 0.428 77 H N 0.661 119.739 119.070 0.012 0.000 2.716 77 H HA 0.232 4.787 4.556 -0.000 0.000 0.327 77 H C 0.309 175.644 175.328 0.011 0.000 1.135 77 H CA 0.972 57.027 56.048 0.011 0.000 1.611 77 H CB 0.350 30.117 29.762 0.008 0.000 1.596 77 H HN 0.541 nan 8.280 nan 0.000 0.725 78 S N 1.320 117.015 115.700 -0.008 0.000 4.183 78 S HA 0.132 4.602 4.470 -0.000 0.000 0.195 78 S C -0.419 174.178 174.600 -0.006 0.000 1.421 78 S CA -0.141 58.018 58.200 -0.069 0.000 0.920 78 S CB -0.687 62.522 63.200 0.016 0.000 1.525 78 S HN 0.384 nan 8.310 nan 0.000 0.447 79 V N 3.919 123.825 119.914 -0.012 0.000 2.364 79 V HA 0.155 4.275 4.120 -0.000 0.000 0.252 79 V C 0.392 176.484 176.094 -0.003 0.000 1.075 79 V CA -0.498 61.804 62.300 0.005 0.000 1.033 79 V CB -0.508 31.322 31.823 0.011 0.000 1.116 79 V HN 0.640 nan 8.190 nan 0.000 0.488 80 N N 5.520 124.221 118.700 0.002 0.000 2.340 80 N HA 0.343 5.083 4.740 -0.000 0.000 0.236 80 N C -0.479 175.032 175.510 0.002 0.000 1.296 80 N CA 0.124 53.174 53.050 0.000 0.000 0.896 80 N CB 0.536 39.026 38.487 0.004 0.000 1.127 80 N HN 0.716 nan 8.380 nan 0.000 0.442 81 L N 0.000 121.223 121.223 0.000 0.000 2.949 81 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 81 L CA 0.000 54.841 54.840 0.002 0.000 0.813 81 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 81 L HN 0.000 nan 8.230 nan 0.000 0.502