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 1dol_1_A DATA FIRST_RESID 0 DATA SEQUENCE MQPDAINAPV TccYNFTNRK ISVQRLASYR RITSSKcPKE AVIFKTIVAK DATA SEQUENCE EIcADPKQKW VQDSMDHLDK Q 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 0 M HA 0.000 nan 4.480 nan 0.000 0.000 0 M C 0.000 176.298 176.300 -0.004 0.000 0.000 0 M CA 0.000 55.298 55.300 -0.004 0.000 0.000 0 M CB 0.000 32.597 32.600 -0.004 0.000 0.000 1 Q N 2.660 122.457 119.800 -0.004 0.000 2.524 1 Q HA 0.221 4.561 4.340 0.000 0.000 0.246 1 Q C -2.227 173.771 176.000 -0.004 0.000 1.063 1 Q CA -0.598 55.202 55.803 -0.004 0.000 0.945 1 Q CB 0.123 28.859 28.738 -0.004 0.000 1.292 1 Q HN 0.322 nan 8.270 nan 0.000 0.518 2 P HA 0.046 nan 4.420 nan 0.000 0.207 2 P C -0.596 176.703 177.300 -0.002 0.000 1.212 2 P CA 0.868 63.966 63.100 -0.003 0.000 0.914 2 P CB 0.252 31.950 31.700 -0.003 0.000 0.750 3 D N -2.346 118.053 120.400 -0.002 0.000 2.846 3 D HA 0.372 5.013 4.640 0.000 0.000 0.279 3 D C 0.377 176.676 176.300 -0.001 0.000 1.222 3 D CA -0.174 53.825 54.000 -0.001 0.000 0.769 3 D CB -0.216 40.583 40.800 -0.001 0.000 1.299 3 D HN -0.046 nan 8.370 nan 0.000 0.537 4 A N 1.298 124.117 122.820 -0.002 0.000 2.216 4 A HA -0.069 4.251 4.320 0.000 0.000 0.214 4 A C 2.100 179.684 177.584 -0.000 0.000 1.160 4 A CA 0.629 52.664 52.037 -0.002 0.000 0.725 4 A CB -0.854 18.144 19.000 -0.003 0.000 0.784 4 A HN 0.741 nan 8.150 nan 0.000 0.472 5 I N -2.710 117.861 120.570 0.000 0.000 2.423 5 I HA -0.214 3.956 4.170 0.000 0.000 0.254 5 I C 1.213 177.331 176.117 0.003 0.000 1.151 5 I CA 2.010 63.311 61.300 0.001 0.000 1.421 5 I CB -0.331 37.670 38.000 0.002 0.000 1.079 5 I HN 0.089 nan 8.210 nan 0.000 0.431 6 N N 1.732 120.434 118.700 0.002 0.000 2.353 6 N HA 0.270 5.011 4.740 0.000 0.000 0.185 6 N C 0.643 176.155 175.510 0.003 0.000 1.098 6 N CA 0.645 53.696 53.050 0.003 0.000 0.872 6 N CB 0.232 38.720 38.487 0.002 0.000 0.970 6 N HN 0.508 nan 8.380 nan 0.000 0.467 7 A N 1.981 124.802 122.820 0.002 0.000 2.425 7 A HA 0.409 4.729 4.320 0.000 0.000 0.249 7 A C -1.978 175.608 177.584 0.004 0.000 1.084 7 A CA -0.784 51.254 52.037 0.002 0.000 0.781 7 A CB -0.208 18.792 19.000 -0.001 0.000 1.019 7 A HN -0.005 nan 8.150 nan 0.000 0.490 8 P HA 0.350 nan 4.420 nan 0.000 0.272 8 P C -0.994 176.312 177.300 0.009 0.000 1.223 8 P CA -0.204 62.902 63.100 0.010 0.000 0.784 8 P CB 0.702 32.408 31.700 0.011 0.000 0.923 9 V N 1.921 121.843 119.914 0.014 0.000 2.487 9 V HA 0.342 4.462 4.120 0.000 0.000 0.298 9 V C -0.000 176.105 176.094 0.019 0.000 1.028 9 V CA -0.335 61.972 62.300 0.012 0.000 0.860 9 V CB 1.798 33.629 31.823 0.014 0.000 0.991 9 V HN 0.491 nan 8.190 nan 0.000 0.427 10 T N 4.171 118.731 114.554 0.010 0.000 2.771 10 T HA 0.530 4.881 4.350 0.000 0.000 0.281 10 T C -0.391 174.301 174.700 -0.013 0.000 0.982 10 T CA -0.179 61.929 62.100 0.013 0.000 0.978 10 T CB 0.813 69.687 68.868 0.011 0.000 0.930 10 T HN 0.757 nan 8.240 nan 0.000 0.447 11 c N 2.097 120.683 118.600 -0.024 0.000 2.779 11 c HA 0.689 5.259 4.570 0.000 0.000 0.314 11 c C 0.113 174.080 174.090 -0.205 0.000 1.231 11 c CA -0.873 55.369 56.329 -0.145 0.000 1.652 11 c CB 1.285 43.645 42.510 -0.249 0.000 2.198 11 c HN 0.886 nan 8.230 nan 0.000 0.483 12 c N 1.019 119.439 118.600 -0.301 0.000 2.329 12 c HA 0.457 5.027 4.570 0.000 0.000 0.329 12 c C 0.377 174.154 174.090 -0.523 0.000 1.275 12 c CA -0.235 55.956 56.329 -0.230 0.000 1.726 12 c CB -0.339 42.167 42.510 -0.007 0.000 2.291 12 c HN 1.000 nan 8.230 nan 0.000 0.514 13 Y N 1.370 121.611 120.300 -0.099 0.000 2.442 13 Y HA 0.214 4.765 4.550 0.000 0.000 0.250 13 Y C 0.991 176.740 175.900 -0.252 0.000 1.113 13 Y CA 0.103 58.112 58.100 -0.150 0.000 1.273 13 Y CB 0.272 38.682 38.460 -0.083 0.000 1.138 13 Y HN 0.737 nan 8.280 nan 0.000 0.522 14 N N -1.280 117.302 118.700 -0.197 0.000 2.823 14 N HA 0.392 5.132 4.740 0.000 0.000 0.251 14 N C -1.808 173.567 175.510 -0.225 0.000 1.392 14 N CA -0.593 52.292 53.050 -0.274 0.000 0.864 14 N CB 1.162 39.618 38.487 -0.051 0.000 1.481 14 N HN -0.147 nan 8.380 nan 0.000 0.508 15 F N -0.446 119.549 119.950 0.075 0.000 2.556 15 F HA 0.463 4.991 4.527 0.000 0.000 0.327 15 F C 1.085 176.961 175.800 0.126 0.000 1.059 15 F CA -1.013 57.044 58.000 0.095 0.000 0.953 15 F CB 2.006 41.059 39.000 0.089 0.000 1.227 15 F HN 0.218 nan 8.300 nan 0.000 0.478 16 T N 0.614 115.405 114.554 0.396 0.000 2.860 16 T HA 0.063 4.414 4.350 0.000 0.000 0.299 16 T C 0.663 175.537 174.700 0.291 0.000 1.045 16 T CA -0.406 61.869 62.100 0.292 0.000 1.071 16 T CB 0.352 69.400 68.868 0.300 0.000 0.985 16 T HN 0.777 nan 8.240 nan 0.000 0.537 17 N N 1.987 120.793 118.700 0.177 0.000 2.181 17 N HA 0.077 4.817 4.740 0.000 0.000 0.207 17 N C 0.251 175.771 175.510 0.017 0.000 1.182 17 N CA -0.267 52.861 53.050 0.130 0.000 0.893 17 N CB 0.183 38.725 38.487 0.092 0.000 1.032 17 N HN 0.454 nan 8.380 nan 0.000 0.513 18 R N 1.367 121.837 120.500 -0.051 0.000 2.387 18 R HA 0.260 4.600 4.340 0.000 0.000 0.314 18 R C -0.208 175.772 176.300 -0.534 0.000 0.958 18 R CA -0.699 55.272 56.100 -0.214 0.000 0.846 18 R CB 1.500 31.718 30.300 -0.135 0.000 1.147 18 R HN 0.014 nan 8.270 nan 0.000 0.447 19 K N 4.093 123.966 120.400 -0.879 0.000 2.380 19 K HA 0.112 4.433 4.320 0.000 0.000 0.267 19 K C -0.751 175.272 176.600 -0.961 0.000 0.990 19 K CA 0.023 55.311 56.287 -1.666 0.000 0.946 19 K CB 0.545 32.355 32.500 -1.150 0.000 0.937 19 K HN 0.533 nan 8.250 nan 0.000 0.491 20 I N 2.022 122.052 120.570 -0.899 0.000 2.530 20 I HA 0.105 4.275 4.170 0.000 0.000 0.297 20 I C -0.144 175.857 176.117 -0.194 0.000 1.011 20 I CA -0.812 60.285 61.300 -0.338 0.000 1.107 20 I CB 2.144 40.051 38.000 -0.155 0.000 1.285 20 I HN 0.600 nan 8.210 nan 0.000 0.436 21 S N 3.535 119.149 115.700 -0.143 0.000 2.549 21 S HA 0.025 4.496 4.470 0.000 0.000 0.286 21 S C 1.452 175.998 174.600 -0.089 0.000 1.314 21 S CA -0.775 57.363 58.200 -0.104 0.000 1.062 21 S CB 1.196 64.343 63.200 -0.087 0.000 0.865 21 S HN 0.519 nan 8.310 nan 0.000 0.498 22 V N 2.176 122.036 119.914 -0.091 0.000 2.490 22 V HA -0.213 3.908 4.120 0.000 0.000 0.250 22 V C 1.791 177.837 176.094 -0.081 0.000 1.061 22 V CA 1.386 63.628 62.300 -0.098 0.000 1.064 22 V CB -1.220 30.486 31.823 -0.196 0.000 0.670 22 V HN 0.749 nan 8.190 nan 0.000 0.461 23 Q N 0.608 120.360 119.800 -0.080 0.000 2.364 23 Q HA -0.035 4.305 4.340 0.000 0.000 0.209 23 Q C 2.169 178.148 176.000 -0.036 0.000 0.977 23 Q CA 1.308 57.078 55.803 -0.055 0.000 0.885 23 Q CB -0.368 28.338 28.738 -0.053 0.000 0.941 23 Q HN 0.650 nan 8.270 nan 0.000 0.464 24 R N -0.706 119.770 120.500 -0.039 0.000 2.365 24 R HA 0.262 4.602 4.340 0.000 0.000 0.223 24 R C -0.264 176.032 176.300 -0.005 0.000 0.899 24 R CA -0.148 55.940 56.100 -0.021 0.000 1.059 24 R CB 0.575 30.859 30.300 -0.027 0.000 1.086 24 R HN 0.147 nan 8.270 nan 0.000 0.522 25 L N 0.556 121.770 121.223 -0.016 0.000 2.331 25 L HA 0.255 4.595 4.340 0.000 0.000 0.278 25 L C 0.990 177.899 176.870 0.064 0.000 1.106 25 L CA -0.238 54.611 54.840 0.015 0.000 0.824 25 L CB 1.479 43.504 42.059 -0.056 0.000 1.142 25 L HN 0.122 nan 8.230 nan 0.000 0.443 26 A N 2.310 125.190 122.820 0.099 0.000 2.055 26 A HA 0.294 4.614 4.320 0.000 0.000 0.205 26 A C 0.735 178.393 177.584 0.122 0.000 1.235 26 A CA 0.768 52.859 52.037 0.091 0.000 0.822 26 A CB 0.283 19.324 19.000 0.068 0.000 0.903 26 A HN 0.737 nan 8.150 nan 0.000 0.473 27 S N -2.475 113.335 115.700 0.183 0.000 2.703 27 S HA 0.648 5.118 4.470 0.000 0.000 0.273 27 S C -0.874 173.930 174.600 0.341 0.000 1.178 27 S CA -0.136 58.176 58.200 0.188 0.000 0.838 27 S CB 0.704 63.938 63.200 0.057 0.000 1.178 27 S HN 1.454 nan 8.310 nan 0.000 0.494 28 Y N -1.034 119.334 120.300 0.115 0.000 2.689 28 Y HA 0.862 5.412 4.550 0.000 0.000 0.333 28 Y C -1.365 174.508 175.900 -0.044 0.000 1.208 28 Y CA -1.079 57.037 58.100 0.027 0.000 1.055 28 Y CB 0.889 39.356 38.460 0.012 0.000 1.304 28 Y HN 1.217 nan 8.280 nan 0.000 0.455 29 R N 1.264 121.790 120.500 0.044 0.000 2.604 29 R HA 0.602 4.942 4.340 0.000 0.000 0.261 29 R C -1.944 174.382 176.300 0.044 0.000 1.080 29 R CA -1.097 54.975 56.100 -0.046 0.000 0.917 29 R CB 1.764 32.009 30.300 -0.091 0.000 1.252 29 R HN 0.854 nan 8.270 nan 0.000 0.456 30 R N 2.421 122.950 120.500 0.048 0.000 2.357 30 R HA 0.379 4.719 4.340 0.000 0.000 0.296 30 R C -0.164 176.121 176.300 -0.027 0.000 1.052 30 R CA -0.710 55.390 56.100 0.000 0.000 0.988 30 R CB 0.886 31.196 30.300 0.016 0.000 1.025 30 R HN 0.396 nan 8.270 nan 0.000 0.469 31 I N 2.850 123.395 120.570 -0.041 0.000 2.312 31 I HA 0.147 4.317 4.170 0.000 0.000 0.290 31 I C 0.709 176.806 176.117 -0.034 0.000 1.008 31 I CA 0.130 61.408 61.300 -0.036 0.000 1.226 31 I CB 1.401 39.378 38.000 -0.038 0.000 1.371 31 I HN 0.720 nan 8.210 nan 0.000 0.468 32 T N 2.141 116.678 114.554 -0.029 0.000 2.993 32 T HA 0.007 4.357 4.350 0.000 0.000 0.260 32 T C 0.856 175.542 174.700 -0.023 0.000 0.939 32 T CA -0.051 62.033 62.100 -0.025 0.000 0.886 32 T CB 0.249 69.104 68.868 -0.022 0.000 1.209 32 T HN 0.586 nan 8.240 nan 0.000 0.518 33 S N 2.849 118.535 115.700 -0.023 0.000 2.702 33 S HA -0.049 4.421 4.470 0.000 0.000 0.314 33 S C 1.620 176.208 174.600 -0.019 0.000 1.244 33 S CA 0.364 58.553 58.200 -0.018 0.000 1.058 33 S CB 0.268 63.458 63.200 -0.016 0.000 0.783 33 S HN 0.515 nan 8.310 nan 0.000 0.503 34 S N 3.980 119.673 115.700 -0.012 0.000 2.584 34 S HA -0.053 4.418 4.470 0.000 0.000 0.240 34 S C 1.138 175.735 174.600 -0.005 0.000 0.975 34 S CA 0.734 58.929 58.200 -0.009 0.000 0.949 34 S CB -0.284 62.913 63.200 -0.004 0.000 0.761 34 S HN 0.853 nan 8.310 nan 0.000 0.536 35 K N 0.061 120.458 120.400 -0.004 0.000 2.459 35 K HA 0.184 4.504 4.320 0.000 0.000 0.193 35 K C 0.045 176.647 176.600 0.003 0.000 1.030 35 K CA -0.036 56.255 56.287 0.007 0.000 1.026 35 K CB -0.114 32.393 32.500 0.012 0.000 0.809 35 K HN 0.392 nan 8.250 nan 0.000 0.504 36 c N 2.005 120.586 118.600 -0.032 0.000 2.370 36 c HA 0.191 4.761 4.570 0.000 0.000 0.354 36 c C -0.581 173.459 174.090 -0.083 0.000 1.218 36 c CA -1.689 54.584 56.329 -0.093 0.000 2.154 36 c CB 1.308 43.739 42.510 -0.133 0.000 2.391 36 c HN 0.304 nan 8.230 nan 0.000 0.540 37 P HA -0.133 nan 4.420 nan 0.000 0.218 37 P C -0.011 177.253 177.300 -0.061 0.000 1.148 37 P CA 1.758 64.823 63.100 -0.059 0.000 0.822 37 P CB 0.218 31.884 31.700 -0.056 0.000 0.784 38 K N -1.957 118.389 120.400 -0.091 0.000 2.658 38 K HA 0.317 4.637 4.320 0.000 0.000 0.293 38 K C -0.965 175.635 176.600 -0.000 0.000 1.026 38 K CA -0.933 55.340 56.287 -0.024 0.000 0.871 38 K CB 1.071 33.581 32.500 0.018 0.000 1.524 38 K HN -0.231 nan 8.250 nan 0.000 0.400 39 E N 0.049 120.267 120.200 0.030 0.000 2.418 39 E HA 0.390 4.740 4.350 0.000 0.000 0.261 39 E C -0.416 176.224 176.600 0.067 0.000 1.070 39 E CA 0.122 56.532 56.400 0.017 0.000 0.931 39 E CB 1.064 30.757 29.700 -0.011 0.000 0.954 39 E HN 0.633 nan 8.360 nan 0.000 0.439 40 A N 1.447 124.266 122.820 -0.001 0.000 2.564 40 A HA 0.566 4.886 4.320 0.000 0.000 0.291 40 A C -1.541 175.962 177.584 -0.135 0.000 1.102 40 A CA -0.656 51.372 52.037 -0.014 0.000 0.660 40 A CB 1.429 20.529 19.000 0.167 0.000 1.283 40 A HN 0.288 nan 8.150 nan 0.000 0.430 41 V N 0.869 120.643 119.914 -0.234 0.000 2.709 41 V HA 0.517 4.637 4.120 0.000 0.000 0.308 41 V C -0.838 175.056 176.094 -0.334 0.000 1.062 41 V CA -0.293 61.792 62.300 -0.358 0.000 0.901 41 V CB 1.794 33.226 31.823 -0.652 0.000 1.003 41 V HN 0.672 nan 8.190 nan 0.000 0.425 42 I N 4.452 124.869 120.570 -0.256 0.000 2.355 42 I HA 0.432 4.602 4.170 0.000 0.000 0.288 42 I C -0.933 175.114 176.117 -0.117 0.000 0.999 42 I CA -0.169 61.058 61.300 -0.122 0.000 1.163 42 I CB 1.264 39.251 38.000 -0.021 0.000 1.316 42 I HN 0.447 nan 8.210 nan 0.000 0.454 43 F N 5.568 125.582 119.950 0.107 0.000 2.411 43 F HA 0.332 4.859 4.527 0.000 0.000 0.350 43 F C 0.650 176.515 175.800 0.108 0.000 1.114 43 F CA -0.570 57.506 58.000 0.127 0.000 1.135 43 F CB 1.245 40.331 39.000 0.143 0.000 1.120 43 F HN 0.358 nan 8.300 nan 0.000 0.495 44 K N 2.720 123.299 120.400 0.299 0.000 2.211 44 K HA 0.269 4.590 4.320 0.000 0.000 0.275 44 K C -0.189 176.512 176.600 0.169 0.000 1.024 44 K CA -0.338 56.058 56.287 0.183 0.000 0.887 44 K CB 1.329 33.900 32.500 0.118 0.000 1.084 44 K HN 0.628 nan 8.250 nan 0.000 0.463 45 T N 3.186 117.819 114.554 0.131 0.000 2.874 45 T HA 0.179 4.529 4.350 0.000 0.000 0.281 45 T C 1.508 176.246 174.700 0.063 0.000 0.994 45 T CA -0.573 61.582 62.100 0.091 0.000 1.015 45 T CB 0.619 69.534 68.868 0.078 0.000 1.028 45 T HN 0.558 nan 8.240 nan 0.000 0.523 46 I N 3.044 123.640 120.570 0.044 0.000 2.423 46 I HA -0.076 4.094 4.170 0.000 0.000 0.254 46 I C 1.834 177.968 176.117 0.028 0.000 1.151 46 I CA 1.323 62.642 61.300 0.031 0.000 1.421 46 I CB 0.039 38.050 38.000 0.018 0.000 1.079 46 I HN 0.442 nan 8.210 nan 0.000 0.431 47 V N 0.852 120.783 119.914 0.029 0.000 3.499 47 V HA 0.340 4.460 4.120 0.000 0.000 0.308 47 V C 1.103 177.217 176.094 0.032 0.000 1.319 47 V CA 0.269 62.585 62.300 0.026 0.000 1.194 47 V CB -1.471 30.365 31.823 0.021 0.000 1.072 47 V HN 0.506 nan 8.190 nan 0.000 0.426 48 A N 0.344 123.188 122.820 0.040 0.000 2.667 48 A HA -0.245 4.075 4.320 0.000 0.000 0.298 48 A C 0.364 177.978 177.584 0.050 0.000 1.483 48 A CA 1.205 53.268 52.037 0.044 0.000 0.738 48 A CB -1.466 17.554 19.000 0.034 0.000 1.067 48 A HN 0.531 nan 8.150 nan 0.000 0.451 49 K N 0.000 120.438 120.400 0.063 0.000 2.259 49 K HA 0.506 4.826 4.320 0.000 0.000 0.252 49 K C -0.383 176.273 176.600 0.094 0.000 0.936 49 K CA -0.549 55.780 56.287 0.070 0.000 0.810 49 K CB 1.088 33.629 32.500 0.067 0.000 1.143 49 K HN 0.575 nan 8.250 nan 0.000 0.427 50 E N 3.587 123.844 120.200 0.095 0.000 2.151 50 E HA 0.344 4.695 4.350 0.000 0.000 0.275 50 E C -0.747 175.935 176.600 0.136 0.000 0.936 50 E CA -0.499 55.970 56.400 0.115 0.000 0.777 50 E CB 1.631 31.383 29.700 0.087 0.000 1.108 50 E HN 0.386 nan 8.360 nan 0.000 0.401 51 I N 2.144 122.826 120.570 0.188 0.000 2.569 51 I HA 0.262 4.432 4.170 0.000 0.000 0.296 51 I C -0.539 175.708 176.117 0.217 0.000 1.028 51 I CA -0.874 60.556 61.300 0.215 0.000 1.082 51 I CB 1.814 39.972 38.000 0.264 0.000 1.264 51 I HN 0.512 nan 8.210 nan 0.000 0.429 52 c N 5.361 124.089 118.600 0.214 0.000 2.394 52 c HA 0.772 5.342 4.570 0.000 0.000 0.362 52 c C 0.594 174.862 174.090 0.298 0.000 1.268 52 c CA -0.237 56.230 56.329 0.230 0.000 1.828 52 c CB -0.473 42.195 42.510 0.263 0.000 2.442 52 c HN 0.791 nan 8.230 nan 0.000 0.549 53 A N 2.779 125.646 122.820 0.077 0.000 2.454 53 A HA 0.609 4.929 4.320 0.000 0.000 0.302 53 A C -0.752 176.366 177.584 -0.777 0.000 1.079 53 A CA -0.367 51.590 52.037 -0.133 0.000 0.731 53 A CB 0.754 19.736 19.000 -0.030 0.000 1.299 53 A HN 0.760 nan 8.150 nan 0.000 0.413 54 D N 1.993 121.758 120.400 -1.059 0.000 2.382 54 D HA 0.220 4.861 4.640 0.000 0.000 0.259 54 D C -1.530 174.343 176.300 -0.712 0.000 1.224 54 D CA -1.450 51.759 54.000 -1.318 0.000 0.894 54 D CB 1.190 41.532 40.800 -0.763 0.000 1.127 54 D HN 0.105 nan 8.370 nan 0.000 0.487 55 P HA -0.156 nan 4.420 nan 0.000 0.216 55 P C 1.052 178.172 177.300 -0.301 0.000 1.150 55 P CA 1.134 64.010 63.100 -0.373 0.000 0.843 55 P CB 0.281 31.831 31.700 -0.250 0.000 0.787 56 K N -0.584 119.663 120.400 -0.254 0.000 2.362 56 K HA -0.050 4.270 4.320 0.000 0.000 0.200 56 K C 0.846 177.353 176.600 -0.155 0.000 1.046 56 K CA 0.744 56.932 56.287 -0.165 0.000 0.952 56 K CB -0.344 32.097 32.500 -0.100 0.000 0.753 56 K HN 0.475 nan 8.250 nan 0.000 0.466 57 Q N 0.820 120.484 119.800 -0.228 0.000 2.288 57 Q HA 0.079 4.420 4.340 0.000 0.000 0.254 57 Q C 1.042 176.918 176.000 -0.207 0.000 0.932 57 Q CA -0.107 55.588 55.803 -0.179 0.000 0.902 57 Q CB 1.455 30.078 28.738 -0.192 0.000 1.203 57 Q HN -0.006 nan 8.270 nan 0.000 0.415 58 K N 3.726 124.092 120.400 -0.057 0.000 2.063 58 K HA -0.175 4.146 4.320 0.000 0.000 0.208 58 K C 1.756 178.356 176.600 0.000 0.000 1.048 58 K CA 1.858 58.129 56.287 -0.027 0.000 0.928 58 K CB -0.125 32.394 32.500 0.033 0.000 0.713 58 K HN 0.846 nan 8.250 nan 0.000 0.442 59 W N 0.663 121.957 121.300 -0.010 0.000 2.338 59 W HA -0.198 4.462 4.660 0.000 0.000 0.304 59 W C 1.333 177.856 176.519 0.006 0.000 1.212 59 W CA 0.917 58.258 57.345 -0.007 0.000 1.264 59 W CB -0.990 28.462 29.460 -0.013 0.000 1.142 59 W HN -0.075 nan 8.180 nan 0.000 0.512 60 V N 2.416 121.802 119.914 -0.880 0.000 2.261 60 V HA -0.350 3.770 4.120 0.000 0.000 0.246 60 V C 2.845 178.760 176.094 -0.299 0.000 1.047 60 V CA 2.773 64.573 62.300 -0.835 0.000 1.015 60 V CB -1.224 30.058 31.823 -0.901 0.000 0.642 60 V HN 0.211 nan 8.190 nan 0.000 0.446 61 Q N -0.357 119.284 119.800 -0.266 0.000 2.084 61 Q HA -0.229 4.112 4.340 0.000 0.000 0.202 61 Q C 2.012 177.933 176.000 -0.132 0.000 0.978 61 Q CA 1.726 57.415 55.803 -0.190 0.000 0.844 61 Q CB -0.301 28.343 28.738 -0.158 0.000 0.898 61 Q HN 0.594 nan 8.270 nan 0.000 0.426 62 D N -0.004 120.349 120.400 -0.078 0.000 2.219 62 D HA -0.066 4.574 4.640 0.000 0.000 0.205 62 D C 1.757 178.052 176.300 -0.007 0.000 0.970 62 D CA 0.808 54.776 54.000 -0.054 0.000 0.851 62 D CB -0.043 40.776 40.800 0.032 0.000 0.943 62 D HN 0.054 nan 8.370 nan 0.000 0.488 63 S N 0.055 115.774 115.700 0.032 0.000 2.428 63 S HA -0.068 4.402 4.470 0.000 0.000 0.230 63 S C 1.797 176.423 174.600 0.044 0.000 1.014 63 S CA 0.510 58.748 58.200 0.065 0.000 0.957 63 S CB 0.065 63.218 63.200 -0.078 0.000 0.784 63 S HN 0.127 nan 8.310 nan 0.000 0.499 64 M N 1.743 121.296 119.600 -0.079 0.000 2.077 64 M HA -0.055 4.425 4.480 0.000 0.000 0.261 64 M C 1.549 177.794 176.300 -0.093 0.000 1.070 64 M CA 1.316 56.474 55.300 -0.236 0.000 1.125 64 M CB -0.584 31.794 32.600 -0.369 0.000 1.339 64 M HN 0.047 nan 8.290 nan 0.000 0.409 65 D N -0.736 119.592 120.400 -0.120 0.000 2.133 65 D HA -0.232 4.409 4.640 0.000 0.000 0.192 65 D C 2.025 178.261 176.300 -0.108 0.000 1.001 65 D CA 1.477 55.391 54.000 -0.143 0.000 0.844 65 D CB -0.603 40.049 40.800 -0.246 0.000 0.944 65 D HN 0.448 nan 8.370 nan 0.000 0.447 66 H N 0.097 119.174 119.070 0.012 0.000 2.387 66 H HA 0.017 4.573 4.556 0.000 0.000 0.299 66 H C 2.463 177.823 175.328 0.053 0.000 1.090 66 H CA 0.558 56.621 56.048 0.026 0.000 1.332 66 H CB -0.238 29.534 29.762 0.018 0.000 1.386 66 H HN 0.195 nan 8.280 nan 0.000 0.516 67 L N 0.438 121.780 121.223 0.199 0.000 2.156 67 L HA -0.118 4.222 4.340 0.000 0.000 0.208 67 L C 1.421 178.404 176.870 0.189 0.000 1.095 67 L CA 0.843 55.812 54.840 0.214 0.000 0.770 67 L CB -0.231 42.028 42.059 0.334 0.000 0.914 67 L HN 0.063 nan 8.230 nan 0.000 0.439 68 D N 0.275 120.772 120.400 0.162 0.000 2.371 68 D HA -0.072 4.569 4.640 0.000 0.000 0.234 68 D C 0.809 177.157 176.300 0.080 0.000 1.049 68 D CA 0.362 54.437 54.000 0.124 0.000 0.907 68 D CB 0.168 41.022 40.800 0.089 0.000 0.891 68 D HN 0.026 nan 8.370 nan 0.000 0.531 69 K N -0.694 119.759 120.400 0.088 0.000 3.512 69 K HA -0.224 4.097 4.320 0.000 0.000 0.309 69 K C 0.305 176.941 176.600 0.060 0.000 1.350 69 K CA 0.707 57.039 56.287 0.076 0.000 0.960 69 K CB -1.730 30.805 32.500 0.058 0.000 1.290 69 K HN 0.371 nan 8.250 nan 0.000 0.454 70 Q N 0.000 119.819 119.800 0.031 0.000 0.000 70 Q HA 0.000 4.340 4.340 0.000 0.000 0.000 70 Q CA 0.000 55.795 55.803 -0.013 0.000 0.000 70 Q CB 0.000 28.716 28.738 -0.037 0.000 0.000 70 Q HN 0.000 nan 8.270 nan 0.000 0.000