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 1aiw_1_A DATA FIRST_RESID 1 DATA SEQUENCE MGDcANANVY PNWVSKDWAG GQPTHNEAGQ SIVYKGNLYT ANWYTASVPG DATA SEQUENCE SDSSWTQVGS cN 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.273 176.300 -0.045 0.000 1.140 1 M CA 0.000 55.278 55.300 -0.037 0.000 0.988 1 M CB 0.000 32.581 32.600 -0.032 0.000 1.302 2 G N 0.551 109.325 108.800 -0.043 0.000 2.569 2 G HA2 0.223 4.633 3.960 0.750 0.000 0.249 2 G HA3 0.223 4.633 3.960 0.750 0.000 0.249 2 G C -0.333 174.534 174.900 -0.055 0.000 1.216 2 G CA 0.059 45.131 45.100 -0.047 0.000 0.845 2 G HN 0.361 nan 8.290 nan 0.000 0.568 3 D N -0.860 119.502 120.400 -0.063 0.000 2.190 3 D HA -0.134 4.956 4.640 0.750 0.000 0.200 3 D C 1.835 178.101 176.300 -0.056 0.000 0.992 3 D CA 1.613 55.566 54.000 -0.078 0.000 0.854 3 D CB 0.167 40.923 40.800 -0.073 0.000 0.936 3 D HN 0.297 nan 8.370 nan 0.000 0.462 4 c N -2.773 115.804 118.600 -0.038 0.000 2.726 4 c HA 0.760 5.780 4.570 0.750 0.000 0.380 4 c C 1.373 175.446 174.090 -0.028 0.000 1.691 4 c CA 1.201 57.513 56.329 -0.028 0.000 2.388 4 c CB 0.264 42.765 42.510 -0.014 0.000 2.227 4 c HN 0.324 nan 8.230 nan 0.000 0.647 5 A N 0.807 123.611 122.820 -0.026 0.000 3.554 5 A HA 0.137 4.907 4.320 0.750 0.000 0.158 5 A C 0.394 177.964 177.584 -0.024 0.000 1.302 5 A CA 0.630 52.652 52.037 -0.025 0.000 1.209 5 A CB -1.075 17.913 19.000 -0.021 0.000 0.874 5 A HN 0.842 nan 8.150 nan 0.000 0.414 6 N N -0.162 118.526 118.700 -0.020 0.000 2.361 6 N HA 0.465 5.655 4.740 0.750 0.000 0.253 6 N C 0.238 175.739 175.510 -0.014 0.000 1.413 6 N CA 0.602 53.640 53.050 -0.020 0.000 0.821 6 N CB 0.828 39.304 38.487 -0.018 0.000 1.380 6 N HN 0.920 nan 8.380 nan 0.000 0.493 7 A N 1.463 124.277 122.820 -0.009 0.000 2.450 7 A HA 0.448 5.218 4.320 0.750 0.000 0.281 7 A C 0.024 177.610 177.584 0.004 0.000 1.372 7 A CA -0.450 51.588 52.037 0.002 0.000 0.886 7 A CB -0.104 18.902 19.000 0.010 0.000 1.462 7 A HN 0.285 nan 8.150 nan 0.000 0.514 8 N N -0.134 118.580 118.700 0.023 0.000 2.498 8 N HA 0.339 5.529 4.740 0.750 0.000 0.277 8 N C -0.976 174.554 175.510 0.033 0.000 1.208 8 N CA 0.099 53.167 53.050 0.029 0.000 1.029 8 N CB 0.312 38.842 38.487 0.071 0.000 1.403 8 N HN 0.304 nan 8.380 nan 0.000 0.500 9 V N 3.595 123.506 119.914 -0.004 0.000 2.427 9 V HA 0.003 4.574 4.120 0.750 0.000 0.268 9 V C 0.191 176.268 176.094 -0.028 0.000 1.046 9 V CA -0.753 61.548 62.300 0.002 0.000 0.970 9 V CB -0.544 31.261 31.823 -0.031 0.000 1.001 9 V HN 0.535 nan 8.190 nan 0.000 0.476 10 Y N 9.467 129.688 120.300 -0.133 0.000 2.904 10 Y HA 0.047 5.056 4.550 0.763 0.000 0.336 10 Y C -1.310 174.404 175.900 -0.310 0.000 1.263 10 Y CA -1.327 56.584 58.100 -0.314 0.000 1.547 10 Y CB 0.556 38.885 38.460 -0.218 0.000 1.272 10 Y HN 0.539 nan 8.280 nan 0.000 0.596 11 P HA 0.059 nan 4.420 nan 0.000 0.244 11 P C -0.870 175.827 177.300 -1.005 0.000 1.632 11 P CA 0.068 62.308 63.100 -1.433 0.000 0.944 11 P CB -0.082 30.795 31.700 -1.370 0.000 1.569 12 N N 1.038 119.436 118.700 -0.504 0.000 3.127 12 N HA -0.016 5.174 4.740 0.750 0.000 0.317 12 N C 0.176 175.635 175.510 -0.085 0.000 1.242 12 N CA 0.085 52.984 53.050 -0.251 0.000 1.203 12 N CB -0.375 38.034 38.487 -0.130 0.000 1.462 12 N HN 0.346 nan 8.380 nan 0.000 0.546 13 W N -0.500 120.809 121.300 0.015 0.000 2.186 13 W HA -0.083 4.992 4.660 0.691 0.000 0.355 13 W C 1.728 178.226 176.519 -0.035 0.000 1.293 13 W CA -1.023 56.334 57.345 0.020 0.000 1.316 13 W CB 0.518 29.961 29.460 -0.030 0.000 1.212 13 W HN -0.004 nan 8.180 nan 0.000 0.610 14 V N 0.711 120.770 119.914 0.241 0.000 2.649 14 V HA -0.073 4.497 4.120 0.750 0.000 0.248 14 V C 0.683 176.761 176.094 -0.028 0.000 1.054 14 V CA 1.410 63.758 62.300 0.079 0.000 1.073 14 V CB -0.018 31.849 31.823 0.073 0.000 0.699 14 V HN 0.516 nan 8.190 nan 0.000 0.463 15 S N -1.828 113.794 115.700 -0.129 0.000 2.625 15 S HA 0.372 5.292 4.470 0.750 0.000 0.271 15 S C 0.325 174.624 174.600 -0.501 0.000 1.161 15 S CA -0.603 57.435 58.200 -0.269 0.000 0.820 15 S CB 1.949 65.012 63.200 -0.229 0.000 1.137 15 S HN 0.008 nan 8.310 nan 0.000 0.470 16 K N 0.162 120.333 120.400 -0.381 0.000 2.242 16 K HA 0.162 4.933 4.320 0.750 0.000 0.200 16 K C -0.278 176.262 176.600 -0.100 0.000 1.050 16 K CA 1.259 57.391 56.287 -0.258 0.000 0.981 16 K CB 0.026 32.435 32.500 -0.151 0.000 0.795 16 K HN 0.726 nan 8.250 nan 0.000 0.477 17 D N -2.543 117.851 120.400 -0.010 0.000 3.907 17 D HA -0.074 5.016 4.640 0.750 0.000 0.423 17 D C -0.277 176.192 176.300 0.282 0.000 0.374 17 D CA 0.603 54.765 54.000 0.271 0.000 0.840 17 D CB -0.385 40.646 40.800 0.386 0.000 1.500 17 D HN 0.223 nan 8.370 nan 0.000 0.218 18 W N 1.527 122.834 121.300 0.011 0.000 2.804 18 W HA 0.811 5.922 4.660 0.752 0.000 0.352 18 W C 0.772 177.285 176.519 -0.010 0.000 1.153 18 W CA 0.009 57.360 57.345 0.011 0.000 1.119 18 W CB 0.258 29.731 29.460 0.022 0.000 1.448 18 W HN -0.044 nan 8.180 nan 0.000 0.600 19 A N 1.368 124.201 122.820 0.020 0.000 1.841 19 A HA 0.054 4.825 4.320 0.750 0.000 0.214 19 A C 2.075 179.290 177.584 -0.615 0.000 1.195 19 A CA 2.391 54.302 52.037 -0.209 0.000 0.611 19 A CB -1.539 17.447 19.000 -0.024 0.000 0.835 19 A HN 0.971 nan 8.150 nan 0.000 0.443 20 G N -0.271 107.875 108.800 -1.090 0.000 2.448 20 G HA2 0.234 4.645 3.960 0.750 0.000 0.219 20 G HA3 0.234 4.645 3.960 0.750 0.000 0.219 20 G C 0.925 175.005 174.900 -1.367 0.000 1.127 20 G CA 0.775 45.121 45.100 -1.257 0.000 0.766 20 G HN 0.840 nan 8.290 nan 0.000 0.552 21 G N -0.115 107.444 108.800 -2.069 0.000 2.441 21 G HA2 0.393 4.803 3.960 0.750 0.000 0.243 21 G HA3 0.393 4.803 3.960 0.750 0.000 0.243 21 G C -0.242 174.397 174.900 -0.436 0.000 1.281 21 G CA -0.410 44.176 45.100 -0.858 0.000 0.854 21 G HN 0.256 nan 8.290 nan 0.000 0.560 22 Q N 1.946 121.629 119.800 -0.194 0.000 2.300 22 Q HA 0.186 4.976 4.340 0.750 0.000 0.280 22 Q C -1.794 174.158 176.000 -0.080 0.000 1.033 22 Q CA -0.480 55.255 55.803 -0.114 0.000 0.903 22 Q CB 0.430 29.141 28.738 -0.045 0.000 1.195 22 Q HN 0.329 nan 8.270 nan 0.000 0.386 23 P HA -0.011 nan 4.420 nan 0.000 0.271 23 P C -0.123 177.238 177.300 0.102 0.000 1.233 23 P CA 0.246 63.348 63.100 0.003 0.000 0.795 23 P CB 0.643 32.429 31.700 0.143 0.000 0.936 24 T N -3.031 111.525 114.554 0.002 0.000 3.207 24 T HA 0.112 4.912 4.350 0.750 0.000 0.277 24 T C -0.218 174.223 174.700 -0.432 0.000 0.865 24 T CA -0.097 62.015 62.100 0.019 0.000 0.857 24 T CB -0.184 68.736 68.868 0.085 0.000 1.240 24 T HN 0.732 nan 8.240 nan 0.000 0.618 25 H N -0.330 118.202 119.070 -0.896 0.000 2.883 25 H HA 0.419 5.419 4.556 0.741 0.000 0.266 25 H C -2.202 172.654 175.328 -0.786 0.000 1.446 25 H CA -0.794 54.405 56.048 -1.415 0.000 1.179 25 H CB 0.381 29.550 29.762 -0.989 0.000 1.806 25 H HN -0.108 nan 8.280 nan 0.000 0.467 26 N N 0.182 118.592 118.700 -0.484 0.000 2.372 26 N HA 0.283 5.473 4.740 0.750 0.000 0.291 26 N C -0.821 174.542 175.510 -0.245 0.000 1.024 26 N CA -0.400 52.552 53.050 -0.163 0.000 0.873 26 N CB 2.299 40.843 38.487 0.095 0.000 1.206 26 N HN 0.471 nan 8.380 nan 0.000 0.486 27 E N 0.267 120.393 120.200 -0.123 0.000 2.254 27 E HA 0.644 5.444 4.350 0.750 0.000 0.261 27 E C -0.428 176.135 176.600 -0.062 0.000 1.051 27 E CA -1.145 55.203 56.400 -0.086 0.000 0.902 27 E CB 0.979 30.689 29.700 0.016 0.000 1.168 27 E HN 0.647 nan 8.360 nan 0.000 0.423 28 A N 0.673 123.495 122.820 0.003 0.000 2.591 28 A HA 0.266 5.036 4.320 0.750 0.000 0.244 28 A C 1.157 178.754 177.584 0.022 0.000 1.031 28 A CA 1.148 53.196 52.037 0.018 0.000 0.767 28 A CB -1.087 17.969 19.000 0.094 0.000 0.942 28 A HN 0.848 nan 8.150 nan 0.000 0.514 29 G N 1.243 110.052 108.800 0.015 0.000 2.205 29 G HA2 -0.227 4.183 3.960 0.750 0.000 0.261 29 G HA3 -0.227 4.183 3.960 0.750 0.000 0.261 29 G C 0.219 175.149 174.900 0.050 0.000 0.980 29 G CA 0.471 45.594 45.100 0.038 0.000 0.632 29 G HN 0.938 nan 8.290 nan 0.000 0.533 30 Q N 1.253 121.078 119.800 0.043 0.000 2.295 30 Q HA 0.553 5.343 4.340 0.750 0.000 0.259 30 Q C 0.174 176.260 176.000 0.144 0.000 0.976 30 Q CA 0.150 55.998 55.803 0.075 0.000 0.923 30 Q CB 1.518 30.288 28.738 0.055 0.000 1.185 30 Q HN 0.371 nan 8.270 nan 0.000 0.410 31 S N 2.274 118.074 115.700 0.165 0.000 2.693 31 S HA 0.732 5.652 4.470 0.750 0.000 0.276 31 S C 0.113 174.875 174.600 0.271 0.000 1.192 31 S CA -0.598 57.737 58.200 0.225 0.000 0.994 31 S CB 1.107 64.397 63.200 0.150 0.000 1.012 31 S HN 0.610 nan 8.310 nan 0.000 0.550 32 I N 0.287 121.035 120.570 0.298 0.000 3.021 32 I HA 0.425 5.046 4.170 0.750 0.000 0.305 32 I C -1.838 174.400 176.117 0.202 0.000 1.434 32 I CA -0.720 60.734 61.300 0.257 0.000 0.969 32 I CB 1.735 39.952 38.000 0.361 0.000 1.328 32 I HN 0.386 nan 8.210 nan 0.000 0.486 33 V N 3.931 123.937 119.914 0.154 0.000 2.715 33 V HA 0.496 5.066 4.120 0.750 0.000 0.310 33 V C -1.489 174.718 176.094 0.187 0.000 1.054 33 V CA -0.606 61.778 62.300 0.139 0.000 0.928 33 V CB 1.732 33.591 31.823 0.061 0.000 1.007 33 V HN 0.564 nan 8.190 nan 0.000 0.437 34 Y N 3.320 123.657 120.300 0.062 0.000 2.301 34 Y HA 0.410 5.396 4.550 0.727 0.000 0.325 34 Y C 0.008 175.929 175.900 0.035 0.000 1.103 34 Y CA -1.401 56.696 58.100 -0.006 0.000 1.182 34 Y CB 1.047 39.372 38.460 -0.225 0.000 1.139 34 Y HN 0.752 nan 8.280 nan 0.000 0.443 35 K N 5.210 125.306 120.400 -0.506 0.000 5.163 35 K HA -0.245 4.526 4.320 0.750 0.000 0.320 35 K C 1.134 177.616 176.600 -0.196 0.000 0.822 35 K CA 1.242 57.291 56.287 -0.396 0.000 0.981 35 K CB -1.296 30.858 32.500 -0.577 0.000 1.877 35 K HN 1.357 nan 8.250 nan 0.000 0.400 36 G N 1.204 109.930 108.800 -0.122 0.000 3.163 36 G HA2 -0.400 4.010 3.960 0.750 0.000 0.227 36 G HA3 -0.400 4.010 3.960 0.750 0.000 0.227 36 G C 0.160 175.013 174.900 -0.077 0.000 1.300 36 G CA 0.500 45.550 45.100 -0.083 0.000 0.867 36 G HN 0.557 nan 8.290 nan 0.000 0.533 37 N N 0.917 119.571 118.700 -0.077 0.000 2.518 37 N HA 0.477 5.667 4.740 0.750 0.000 0.266 37 N C -0.170 175.224 175.510 -0.194 0.000 1.196 37 N CA -0.126 52.817 53.050 -0.180 0.000 0.947 37 N CB 1.639 39.982 38.487 -0.240 0.000 1.098 37 N HN 0.547 nan 8.380 nan 0.000 0.450 38 L N 2.790 123.826 121.223 -0.313 0.000 2.295 38 L HA 0.460 5.250 4.340 0.750 0.000 0.285 38 L C -1.377 175.270 176.870 -0.372 0.000 1.035 38 L CA -0.342 54.390 54.840 -0.181 0.000 0.806 38 L CB 0.329 42.325 42.059 -0.105 0.000 1.214 38 L HN 0.406 nan 8.230 nan 0.000 0.426 39 Y N 1.710 122.041 120.300 0.052 0.000 2.605 39 Y HA 0.747 5.523 4.550 0.376 0.000 0.343 39 Y C -0.084 175.968 175.900 0.254 0.000 1.036 39 Y CA -0.905 57.268 58.100 0.122 0.000 1.065 39 Y CB 2.462 40.941 38.460 0.032 0.000 1.288 39 Y HN 0.466 nan 8.280 nan 0.000 0.481 40 T N 0.900 115.746 114.554 0.486 0.000 2.893 40 T HA 0.720 5.520 4.350 0.750 0.000 0.293 40 T C -0.748 174.094 174.700 0.237 0.000 1.027 40 T CA -0.830 61.472 62.100 0.338 0.000 0.988 40 T CB 1.525 70.495 68.868 0.169 0.000 1.043 40 T HN 0.781 nan 8.240 nan 0.000 0.461 41 A N 1.868 124.653 122.820 -0.059 0.000 2.354 41 A HA 0.410 5.180 4.320 0.750 0.000 0.269 41 A C 1.094 178.484 177.584 -0.324 0.000 1.109 41 A CA -0.534 51.194 52.037 -0.516 0.000 0.800 41 A CB 0.131 18.690 19.000 -0.735 0.000 1.045 41 A HN 0.929 nan 8.150 nan 0.000 0.489 42 N N 0.302 118.698 118.700 -0.507 0.000 2.333 42 N HA -0.030 5.160 4.740 0.750 0.000 0.178 42 N C 0.840 176.359 175.510 0.015 0.000 1.018 42 N CA 1.879 54.768 53.050 -0.268 0.000 0.882 42 N CB 0.072 38.278 38.487 -0.469 0.000 0.984 42 N HN 0.960 nan 8.380 nan 0.000 0.434 43 W N -1.634 119.596 121.300 -0.117 0.000 5.240 43 W HA 0.390 5.535 4.660 0.808 0.000 0.175 43 W C -0.343 176.176 176.519 0.000 0.000 1.922 43 W CA -0.460 56.851 57.345 -0.056 0.000 2.107 43 W CB 0.751 30.174 29.460 -0.062 0.000 0.882 43 W HN -0.264 nan 8.180 nan 0.000 1.029 44 Y N 1.847 122.047 120.300 -0.166 0.000 2.376 44 Y HA 0.518 5.521 4.550 0.756 0.000 0.321 44 Y C -0.832 174.804 175.900 -0.439 0.000 1.189 44 Y CA -0.335 57.612 58.100 -0.255 0.000 1.069 44 Y CB 1.905 40.291 38.460 -0.123 0.000 1.292 44 Y HN 0.188 nan 8.280 nan 0.000 0.430 45 T N 3.149 117.433 114.554 -0.449 0.000 2.893 45 T HA 0.708 5.508 4.350 0.750 0.000 0.337 45 T C -1.461 172.919 174.700 -0.534 0.000 1.587 45 T CA 0.243 62.072 62.100 -0.452 0.000 1.066 45 T CB 1.065 69.498 68.868 -0.724 0.000 1.414 45 T HN 1.047 nan 8.240 nan 0.000 0.488 46 A N 1.974 124.593 122.820 -0.335 0.000 2.573 46 A HA 0.559 5.330 4.320 0.750 0.000 0.269 46 A C 1.142 178.891 177.584 0.276 0.000 0.901 46 A CA 0.654 52.409 52.037 -0.469 0.000 1.066 46 A CB -0.349 18.411 19.000 -0.400 0.000 1.221 46 A HN 1.037 nan 8.150 nan 0.000 0.483 47 S N -0.461 115.453 115.700 0.357 0.000 2.318 47 S HA 0.466 5.386 4.470 0.750 0.000 0.164 47 S C 0.307 175.040 174.600 0.223 0.000 1.172 47 S CA 0.723 59.110 58.200 0.312 0.000 1.658 47 S CB -0.306 63.032 63.200 0.229 0.000 0.690 47 S HN 0.598 nan 8.310 nan 0.000 0.397 48 V N 2.888 122.712 119.914 -0.150 0.000 2.567 48 V HA 0.424 4.994 4.120 0.750 0.000 0.298 48 V C -3.026 172.216 176.094 -1.420 0.000 1.047 48 V CA -1.837 59.900 62.300 -0.938 0.000 0.880 48 V CB 1.545 32.921 31.823 -0.746 0.000 1.009 48 V HN 0.403 nan 8.190 nan 0.000 0.429 49 P HA 0.230 nan 4.420 nan 0.000 0.257 49 P C 1.050 176.958 177.300 -2.321 0.000 1.189 49 P CA 1.659 63.059 63.100 -2.833 0.000 0.780 49 P CB 0.386 30.881 31.700 -2.009 0.000 0.772 50 G N 2.751 110.483 108.800 -1.780 0.000 2.307 50 G HA2 -0.238 4.172 3.960 0.750 0.000 0.210 50 G HA3 -0.238 4.172 3.960 0.750 0.000 0.210 50 G C 0.714 175.408 174.900 -0.343 0.000 1.005 50 G CA -0.012 44.541 45.100 -0.912 0.000 0.634 50 G HN 0.580 nan 8.290 nan 0.000 0.496 51 S N 2.061 117.531 115.700 -0.383 0.000 4.120 51 S HA 0.402 5.322 4.470 0.750 0.000 0.215 51 S C 1.316 175.925 174.600 0.015 0.000 1.347 51 S CA 0.733 58.842 58.200 -0.151 0.000 0.889 51 S CB -0.957 62.125 63.200 -0.196 0.000 1.585 51 S HN 0.415 nan 8.310 nan 0.000 0.447 52 D N 1.413 121.842 120.400 0.047 0.000 4.056 52 D HA -0.373 4.718 4.640 0.750 0.000 0.169 52 D C 0.995 177.345 176.300 0.083 0.000 0.744 52 D CA 1.667 55.712 54.000 0.076 0.000 1.006 52 D CB -1.319 39.517 40.800 0.060 0.000 0.448 52 D HN 0.678 nan 8.370 nan 0.000 0.412 53 S N -0.673 115.055 115.700 0.046 0.000 4.024 53 S HA -0.385 4.535 4.470 0.750 0.000 0.420 53 S C 0.827 175.275 174.600 -0.253 0.000 1.771 53 S CA 4.152 62.336 58.200 -0.028 0.000 4.062 53 S CB -1.377 61.832 63.200 0.015 0.000 0.800 53 S HN 1.215 nan 8.310 nan 0.000 0.459 54 S N -0.174 115.143 115.700 -0.638 0.000 2.663 54 S HA 0.409 5.329 4.470 0.750 0.000 0.215 54 S C -1.118 172.882 174.600 -1.000 0.000 0.758 54 S CA 0.107 57.533 58.200 -1.291 0.000 0.967 54 S CB -0.530 61.483 63.200 -1.979 0.000 1.586 54 S HN 0.588 nan 8.310 nan 0.000 0.506 55 W N 0.996 122.093 121.300 -0.338 0.000 2.639 55 W HA 0.714 5.607 4.660 0.388 0.000 0.347 55 W C 0.009 176.499 176.519 -0.049 0.000 1.067 55 W CA -0.649 56.586 57.345 -0.183 0.000 1.218 55 W CB 2.070 31.386 29.460 -0.239 0.000 1.393 55 W HN 0.125 nan 8.180 nan 0.000 0.557 56 T N 1.810 116.605 114.554 0.401 0.000 3.237 56 T HA 0.080 4.880 4.350 0.750 0.000 0.319 56 T C -1.045 173.849 174.700 0.323 0.000 1.037 56 T CA -0.817 61.450 62.100 0.278 0.000 1.048 56 T CB 1.380 70.332 68.868 0.142 0.000 1.081 56 T HN 0.382 nan 8.240 nan 0.000 0.455 57 Q N 2.552 122.481 119.800 0.215 0.000 2.286 57 Q HA 0.286 5.076 4.340 0.750 0.000 0.267 57 Q C 0.948 176.895 176.000 -0.089 0.000 1.028 57 Q CA -0.191 55.529 55.803 -0.139 0.000 0.901 57 Q CB 0.580 29.178 28.738 -0.234 0.000 1.183 57 Q HN 0.660 nan 8.270 nan 0.000 0.392 58 V N 1.266 121.109 119.914 -0.118 0.000 3.644 58 V HA 0.516 5.086 4.120 0.750 0.000 0.267 58 V C 0.772 176.817 176.094 -0.081 0.000 1.277 58 V CA 0.555 62.824 62.300 -0.051 0.000 1.096 58 V CB -0.130 31.696 31.823 0.005 0.000 0.828 58 V HN 0.864 nan 8.190 nan 0.000 0.446 59 G N -0.362 108.348 108.800 -0.150 0.000 2.455 59 G HA2 0.452 4.863 3.960 0.750 0.000 0.223 59 G HA3 0.452 4.863 3.960 0.750 0.000 0.223 59 G C -1.280 173.525 174.900 -0.158 0.000 1.226 59 G CA 0.152 45.180 45.100 -0.119 0.000 0.948 59 G HN 0.410 nan 8.290 nan 0.000 0.478 60 S N -1.674 113.962 115.700 -0.106 0.000 2.543 60 S HA 0.438 5.359 4.470 0.750 0.000 0.271 60 S C 0.327 174.890 174.600 -0.063 0.000 1.148 60 S CA -0.050 58.091 58.200 -0.098 0.000 0.914 60 S CB 1.337 64.483 63.200 -0.090 0.000 1.096 60 S HN 0.897 nan 8.310 nan 0.000 0.471 61 c N 2.365 120.933 118.600 -0.053 0.000 2.476 61 c HA 0.104 5.124 4.570 0.750 0.000 0.278 61 c C 1.324 175.392 174.090 -0.037 0.000 1.274 61 c CA 0.655 56.962 56.329 -0.037 0.000 1.713 61 c CB -1.035 41.456 42.510 -0.031 0.000 2.039 61 c HN 0.948 nan 8.230 nan 0.000 0.484 62 N N 0.000 118.674 118.700 -0.044 0.000 0.000 62 N HA 0.000 5.190 4.740 0.750 0.000 0.000 62 N CA 0.000 53.025 53.050 -0.042 0.000 0.000 62 N CB 0.000 38.464 38.487 -0.039 0.000 0.000 62 N HN 0.000 nan 8.380 nan 0.000 0.000