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 1ntn_1_A DATA FIRST_RESID 1 DATA SEQUENCE ITcYKTPIIT SETcAPGQNL cYTKTWcDAW cGSRGKVIEL GcAATcPTVE DATA SEQUENCE SYQDIKccST DNcNPHPKQK RP 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 I HA 0.000 nan 4.170 nan 0.000 0.000 1 I C 0.000 176.088 176.117 -0.049 0.000 0.000 1 I CA 0.000 61.282 61.300 -0.029 0.000 0.000 1 I CB 0.000 37.988 38.000 -0.019 0.000 0.000 2 T N 1.815 116.324 114.554 -0.075 0.000 2.895 2 T HA 0.805 5.155 4.350 0.001 0.000 0.283 2 T C -0.584 174.024 174.700 -0.153 0.000 1.014 2 T CA -0.517 61.514 62.100 -0.115 0.000 1.037 2 T CB 1.356 70.135 68.868 -0.147 0.000 1.006 2 T HN 0.655 nan 8.240 nan 0.000 0.468 3 c N 0.876 119.370 118.600 -0.177 0.000 3.236 3 c HA 0.618 5.188 4.570 0.001 0.000 0.312 3 c C -1.035 172.906 174.090 -0.249 0.000 1.374 3 c CA -1.133 55.081 56.329 -0.191 0.000 1.455 3 c CB 1.110 43.555 42.510 -0.109 0.000 1.834 3 c HN 0.944 nan 8.230 nan 0.000 0.460 4 Y N 1.165 121.425 120.300 -0.066 0.000 2.309 4 Y HA 0.448 4.999 4.550 0.001 0.000 0.327 4 Y C 0.625 176.473 175.900 -0.086 0.000 1.172 4 Y CA 0.428 58.494 58.100 -0.056 0.000 1.280 4 Y CB 0.594 39.033 38.460 -0.036 0.000 1.234 4 Y HN 0.370 nan 8.280 nan 0.000 0.512 5 K N 1.400 121.880 120.400 0.134 0.000 2.471 5 K HA 0.287 4.608 4.320 0.001 0.000 0.252 5 K C -0.539 176.092 176.600 0.053 0.000 0.938 5 K CA -0.705 55.607 56.287 0.041 0.000 0.796 5 K CB 2.113 34.623 32.500 0.018 0.000 1.161 5 K HN 0.607 nan 8.250 nan 0.000 0.425 6 T N 1.522 116.099 114.554 0.039 0.000 2.882 6 T HA 0.254 4.604 4.350 0.001 0.000 0.287 6 T C -1.527 173.200 174.700 0.045 0.000 1.014 6 T CA -1.622 60.506 62.100 0.046 0.000 1.049 6 T CB 0.622 69.528 68.868 0.062 0.000 1.001 6 T HN 0.348 nan 8.240 nan 0.000 0.525 7 P HA 0.264 nan 4.420 nan 0.000 0.245 7 P C 0.034 177.331 177.300 -0.005 0.000 1.212 7 P CA 0.358 63.471 63.100 0.021 0.000 0.774 7 P CB -0.014 31.700 31.700 0.024 0.000 0.999 8 I N 0.112 120.677 120.570 -0.008 0.000 2.605 8 I HA 0.121 4.291 4.170 0.001 0.000 0.276 8 I C -0.962 175.144 176.117 -0.018 0.000 1.161 8 I CA -1.276 60.003 61.300 -0.036 0.000 1.064 8 I CB 0.854 38.831 38.000 -0.040 0.000 1.238 8 I HN -0.372 nan 8.210 nan 0.000 0.487 9 I N 5.798 126.348 120.570 -0.033 0.000 3.396 9 I HA -0.135 4.036 4.170 0.001 0.000 0.356 9 I C 0.702 176.862 176.117 0.072 0.000 1.198 9 I CA 1.361 62.671 61.300 0.017 0.000 1.512 9 I CB -1.651 36.315 38.000 -0.057 0.000 1.283 9 I HN 0.726 nan 8.210 nan 0.000 0.480 10 T N 1.764 116.406 114.554 0.146 0.000 2.853 10 T HA 0.532 4.882 4.350 0.001 0.000 0.311 10 T C -0.488 174.299 174.700 0.144 0.000 1.307 10 T CA -0.907 61.268 62.100 0.125 0.000 1.019 10 T CB 2.021 70.918 68.868 0.048 0.000 1.264 10 T HN 0.616 nan 8.240 nan 0.000 0.497 11 S N 0.288 115.991 115.700 0.004 0.000 2.498 11 S HA 0.587 5.057 4.470 0.001 0.000 0.317 11 S C -0.939 173.582 174.600 -0.132 0.000 1.090 11 S CA -0.490 57.578 58.200 -0.220 0.000 1.089 11 S CB 0.493 63.446 63.200 -0.412 0.000 0.997 11 S HN 0.687 nan 8.310 nan 0.000 0.470 12 E N 1.999 122.126 120.200 -0.120 0.000 2.369 12 E HA 0.364 4.714 4.350 0.001 0.000 0.270 12 E C -0.851 175.705 176.600 -0.075 0.000 0.909 12 E CA -0.798 55.558 56.400 -0.074 0.000 0.775 12 E CB 2.096 31.771 29.700 -0.041 0.000 1.270 12 E HN 0.557 nan 8.360 nan 0.000 0.445 13 T N 1.119 115.641 114.554 -0.053 0.000 2.901 13 T HA 0.132 4.483 4.350 0.001 0.000 0.301 13 T C 0.129 174.812 174.700 -0.029 0.000 1.012 13 T CA -0.312 61.763 62.100 -0.043 0.000 1.135 13 T CB 0.056 68.906 68.868 -0.031 0.000 0.936 13 T HN 0.390 nan 8.240 nan 0.000 0.539 14 c N 2.475 121.060 118.600 -0.025 0.000 2.443 14 c HA 0.726 5.296 4.570 0.001 0.000 0.369 14 c C 1.403 175.492 174.090 -0.002 0.000 1.241 14 c CA -1.115 55.209 56.329 -0.009 0.000 2.413 14 c CB -0.103 42.406 42.510 -0.001 0.000 2.451 14 c HN 1.048 nan 8.230 nan 0.000 0.595 15 A N 3.125 125.950 122.820 0.007 0.000 2.406 15 A HA 0.506 4.826 4.320 0.001 0.000 0.243 15 A C -2.131 175.456 177.584 0.006 0.000 1.082 15 A CA -0.621 51.420 52.037 0.007 0.000 0.786 15 A CB -0.635 18.372 19.000 0.012 0.000 1.029 15 A HN 0.759 nan 8.150 nan 0.000 0.495 16 P HA 0.251 nan 4.420 nan 0.000 0.266 16 P C 0.917 178.222 177.300 0.007 0.000 1.195 16 P CA 1.470 64.572 63.100 0.004 0.000 0.768 16 P CB 0.736 32.437 31.700 0.002 0.000 0.838 17 G N 1.944 110.748 108.800 0.008 0.000 2.308 17 G HA2 -0.186 3.774 3.960 0.001 0.000 0.221 17 G HA3 -0.186 3.774 3.960 0.001 0.000 0.221 17 G C -0.122 174.787 174.900 0.015 0.000 1.032 17 G CA -0.415 44.691 45.100 0.010 0.000 0.623 17 G HN 0.615 nan 8.290 nan 0.000 0.506 18 Q N 1.042 120.852 119.800 0.017 0.000 2.322 18 Q HA 0.513 4.853 4.340 0.001 0.000 0.256 18 Q C -0.370 175.642 176.000 0.020 0.000 0.960 18 Q CA -0.356 55.463 55.803 0.026 0.000 0.934 18 Q CB 0.747 29.505 28.738 0.034 0.000 1.200 18 Q HN 0.337 nan 8.270 nan 0.000 0.435 19 N N 2.893 121.607 118.700 0.023 0.000 2.291 19 N HA 0.275 5.016 4.740 0.001 0.000 0.244 19 N C -0.737 174.787 175.510 0.024 0.000 1.216 19 N CA 0.191 53.251 53.050 0.017 0.000 0.879 19 N CB 1.041 39.535 38.487 0.012 0.000 1.167 19 N HN 0.435 nan 8.380 nan 0.000 0.515 20 L N -0.413 120.833 121.223 0.038 0.000 2.409 20 L HA 0.612 4.952 4.340 0.001 0.000 0.255 20 L C -0.762 176.146 176.870 0.063 0.000 1.027 20 L CA -0.865 54.006 54.840 0.052 0.000 0.834 20 L CB 2.478 44.580 42.059 0.071 0.000 1.426 20 L HN -0.133 nan 8.230 nan 0.000 0.411 21 c N 0.486 119.121 118.600 0.058 0.000 2.493 21 c HA 0.808 5.378 4.570 0.001 0.000 0.326 21 c C -0.849 173.303 174.090 0.104 0.000 1.200 21 c CA -0.738 55.605 56.329 0.024 0.000 1.739 21 c CB 1.192 43.699 42.510 -0.006 0.000 2.300 21 c HN 0.679 nan 8.230 nan 0.000 0.500 22 Y N -1.029 119.299 120.300 0.047 0.000 2.562 22 Y HA 0.755 5.306 4.550 0.000 0.000 0.345 22 Y C -0.588 175.346 175.900 0.057 0.000 1.045 22 Y CA -0.965 57.162 58.100 0.046 0.000 1.028 22 Y CB 0.888 39.373 38.460 0.042 0.000 1.297 22 Y HN 0.469 nan 8.280 nan 0.000 0.463 23 T N 3.538 118.243 114.554 0.252 0.000 2.815 23 T HA 0.455 4.806 4.350 0.001 0.000 0.289 23 T C -1.141 173.725 174.700 0.278 0.000 1.000 23 T CA -0.813 61.398 62.100 0.185 0.000 0.958 23 T CB 0.767 69.677 68.868 0.069 0.000 0.944 23 T HN 0.742 nan 8.240 nan 0.000 0.442 24 K N 2.436 123.036 120.400 0.333 0.000 2.345 24 K HA 0.725 5.045 4.320 0.001 0.000 0.255 24 K C -0.384 176.386 176.600 0.282 0.000 0.934 24 K CA -0.481 55.993 56.287 0.311 0.000 0.801 24 K CB 1.332 34.055 32.500 0.371 0.000 1.137 24 K HN 0.657 nan 8.250 nan 0.000 0.424 25 T N 0.096 114.809 114.554 0.264 0.000 2.887 25 T HA 0.840 5.191 4.350 0.001 0.000 0.292 25 T C -1.340 173.612 174.700 0.419 0.000 1.087 25 T CA -0.878 61.321 62.100 0.165 0.000 1.009 25 T CB 0.741 69.624 68.868 0.026 0.000 1.203 25 T HN 0.915 nan 8.240 nan 0.000 0.518 26 W N -1.339 119.992 121.300 0.052 0.000 3.319 26 W HA 0.645 5.305 4.660 0.001 0.000 0.300 26 W C -1.423 175.171 176.519 0.124 0.000 1.244 26 W CA -1.366 56.036 57.345 0.094 0.000 1.193 26 W CB 0.075 29.595 29.460 0.101 0.000 1.359 26 W HN 0.858 nan 8.180 nan 0.000 0.568 27 c N 1.877 120.686 118.600 0.348 0.000 2.553 27 c HA 0.672 5.242 4.570 0.001 0.000 0.345 27 c C 0.087 174.363 174.090 0.310 0.000 1.369 27 c CA 0.726 57.177 56.329 0.204 0.000 2.447 27 c CB 0.785 43.399 42.510 0.174 0.000 2.358 27 c HN 0.713 nan 8.230 nan 0.000 0.676 28 D N -1.835 118.691 120.400 0.210 0.000 2.610 28 D HA 0.513 5.153 4.640 0.001 0.000 0.271 28 D C 0.115 176.505 176.300 0.150 0.000 1.174 28 D CA -0.241 53.899 54.000 0.234 0.000 0.949 28 D CB 1.387 42.342 40.800 0.259 0.000 1.430 28 D HN 0.505 nan 8.370 nan 0.000 0.467 29 A N 0.142 123.018 122.820 0.095 0.000 2.216 29 A HA -0.053 4.267 4.320 0.001 0.000 0.214 29 A C 0.590 178.047 177.584 -0.212 0.000 1.160 29 A CA 0.697 52.641 52.037 -0.156 0.000 0.725 29 A CB -0.200 18.548 19.000 -0.420 0.000 0.784 29 A HN 0.545 nan 8.150 nan 0.000 0.472 30 W N -2.481 118.831 121.300 0.020 0.000 2.818 30 W HA 0.168 4.828 4.660 0.000 0.000 0.403 30 W C 1.350 177.871 176.519 0.003 0.000 0.991 30 W CA -1.013 56.337 57.345 0.009 0.000 1.925 30 W CB -0.396 29.068 29.460 0.007 0.000 1.166 30 W HN 0.356 nan 8.180 nan 0.000 0.605 31 c N 0.396 119.099 118.600 0.172 0.000 2.411 31 c HA -0.107 4.464 4.570 0.001 0.000 0.279 31 c C 2.783 176.919 174.090 0.077 0.000 1.288 31 c CA 2.304 58.696 56.329 0.106 0.000 1.764 31 c CB -1.409 41.151 42.510 0.084 0.000 1.974 31 c HN 0.465 nan 8.230 nan 0.000 0.498 32 G N -0.361 108.481 108.800 0.070 0.000 2.430 32 G HA2 -0.084 3.876 3.960 0.001 0.000 0.216 32 G HA3 -0.084 3.876 3.960 0.001 0.000 0.216 32 G C 1.757 176.692 174.900 0.058 0.000 1.146 32 G CA 1.193 46.323 45.100 0.050 0.000 0.793 32 G HN 0.649 nan 8.290 nan 0.000 0.537 33 S N 0.696 116.450 115.700 0.089 0.000 2.355 33 S HA 0.079 4.550 4.470 0.001 0.000 0.216 33 S C 2.144 176.786 174.600 0.070 0.000 1.037 33 S CA 0.272 58.525 58.200 0.088 0.000 0.955 33 S CB -0.191 63.087 63.200 0.131 0.000 0.877 33 S HN 0.331 nan 8.310 nan 0.000 0.488 34 R N 1.594 122.149 120.500 0.091 0.000 2.210 34 R HA 0.416 4.756 4.340 0.001 0.000 0.203 34 R C 1.177 177.490 176.300 0.023 0.000 1.010 34 R CA 0.456 56.582 56.100 0.044 0.000 1.008 34 R CB -0.288 30.030 30.300 0.030 0.000 0.923 34 R HN 0.573 nan 8.270 nan 0.000 0.469 35 G N 1.477 110.295 108.800 0.029 0.000 2.655 35 G HA2 -0.206 3.754 3.960 0.001 0.000 0.680 35 G HA3 -0.206 3.754 3.960 0.001 0.000 0.680 35 G C -1.030 173.857 174.900 -0.021 0.000 1.302 35 G CA -0.943 44.158 45.100 0.002 0.000 0.872 35 G HN 0.033 nan 8.290 nan 0.000 0.540 36 K N -0.754 119.616 120.400 -0.049 0.000 2.180 36 K HA 0.472 4.792 4.320 0.001 0.000 0.251 36 K C 0.798 177.273 176.600 -0.208 0.000 1.014 36 K CA 0.114 56.340 56.287 -0.102 0.000 0.913 36 K CB 1.565 34.017 32.500 -0.080 0.000 1.008 36 K HN 1.321 nan 8.250 nan 0.000 0.490 37 V N 1.307 120.967 119.914 -0.423 0.000 2.617 37 V HA 0.472 4.592 4.120 0.001 0.000 0.298 37 V C -0.391 175.355 176.094 -0.580 0.000 1.048 37 V CA -0.802 61.160 62.300 -0.564 0.000 0.964 37 V CB 1.200 32.516 31.823 -0.844 0.000 1.004 37 V HN 0.632 nan 8.190 nan 0.000 0.466 38 I N 2.359 122.708 120.570 -0.367 0.000 2.608 38 I HA 0.717 4.887 4.170 0.001 0.000 0.295 38 I C -0.856 175.198 176.117 -0.105 0.000 1.049 38 I CA -1.263 59.904 61.300 -0.222 0.000 1.063 38 I CB 1.416 39.299 38.000 -0.195 0.000 1.248 38 I HN 1.019 nan 8.210 nan 0.000 0.424 39 E N 6.163 126.391 120.200 0.047 0.000 2.234 39 E HA 0.717 5.067 4.350 0.001 0.000 0.266 39 E C -1.953 174.745 176.600 0.164 0.000 0.877 39 E CA -0.715 55.798 56.400 0.189 0.000 0.758 39 E CB 2.256 32.203 29.700 0.413 0.000 1.170 39 E HN 0.773 nan 8.360 nan 0.000 0.415 40 L N 3.125 124.348 121.223 -0.001 0.000 2.381 40 L HA 0.853 5.193 4.340 0.001 0.000 0.268 40 L C 0.221 176.795 176.870 -0.493 0.000 0.997 40 L CA -0.695 53.984 54.840 -0.268 0.000 0.818 40 L CB 2.185 44.200 42.059 -0.074 0.000 1.310 40 L HN 0.795 nan 8.230 nan 0.000 0.416 41 G N 0.501 108.702 108.800 -0.998 0.000 2.427 41 G HA2 0.379 4.339 3.960 0.001 0.000 0.306 41 G HA3 0.379 4.339 3.960 0.001 0.000 0.306 41 G C -1.868 172.760 174.900 -0.453 0.000 1.280 41 G CA -0.480 44.276 45.100 -0.574 0.000 0.837 41 G HN 0.567 nan 8.290 nan 0.000 0.482 42 c N 0.070 118.622 118.600 -0.080 0.000 2.398 42 c HA 0.947 5.518 4.570 0.001 0.000 0.364 42 c C 0.792 175.018 174.090 0.226 0.000 1.219 42 c CA 0.689 57.048 56.329 0.050 0.000 2.312 42 c CB 0.426 42.959 42.510 0.038 0.000 2.428 42 c HN 1.278 nan 8.230 nan 0.000 0.564 43 A N 0.872 123.806 122.820 0.189 0.000 2.574 43 A HA 0.737 5.057 4.320 0.001 0.000 0.297 43 A C 0.141 177.779 177.584 0.090 0.000 1.062 43 A CA 0.250 52.392 52.037 0.175 0.000 0.686 43 A CB 0.666 19.800 19.000 0.224 0.000 1.285 43 A HN 1.162 nan 8.150 nan 0.000 0.403 44 A N 0.394 123.248 122.820 0.057 0.000 1.943 44 A HA 0.467 4.787 4.320 0.001 0.000 0.213 44 A C 1.254 178.854 177.584 0.027 0.000 1.181 44 A CA 1.974 54.032 52.037 0.035 0.000 0.653 44 A CB -0.213 18.801 19.000 0.023 0.000 0.833 44 A HN 2.036 nan 8.150 nan 0.000 0.451 45 T N -2.864 111.703 114.554 0.021 0.000 2.912 45 T HA 0.362 4.713 4.350 0.001 0.000 0.299 45 T C -0.512 174.191 174.700 0.005 0.000 1.052 45 T CA -0.500 61.607 62.100 0.011 0.000 0.996 45 T CB 0.942 69.809 68.868 -0.001 0.000 1.070 45 T HN 0.344 nan 8.240 nan 0.000 0.465 46 c N 5.810 124.414 118.600 0.006 0.000 2.590 46 c HA 0.347 4.917 4.570 0.001 0.000 0.411 46 c C -1.881 172.176 174.090 -0.055 0.000 1.420 46 c CA -0.792 55.533 56.329 -0.006 0.000 1.643 46 c CB -0.806 41.709 42.510 0.009 0.000 2.528 46 c HN 0.747 nan 8.230 nan 0.000 0.606 47 P HA 0.142 nan 4.420 nan 0.000 0.265 47 P C -0.219 176.999 177.300 -0.137 0.000 1.193 47 P CA 0.418 63.413 63.100 -0.175 0.000 0.765 47 P CB 0.432 31.921 31.700 -0.353 0.000 0.823 48 T N -0.126 114.359 114.554 -0.115 0.000 2.909 48 T HA 0.536 4.886 4.350 0.001 0.000 0.289 48 T C 0.336 174.955 174.700 -0.134 0.000 1.005 48 T CA -0.658 61.382 62.100 -0.100 0.000 1.084 48 T CB 0.692 69.515 68.868 -0.074 0.000 0.975 48 T HN 0.258 nan 8.240 nan 0.000 0.509 49 V N -1.174 118.658 119.914 -0.137 0.000 3.181 49 V HA 0.755 4.875 4.120 0.001 0.000 0.314 49 V C -0.452 175.521 176.094 -0.201 0.000 1.173 49 V CA -1.300 60.884 62.300 -0.192 0.000 1.052 49 V CB 1.628 33.334 31.823 -0.194 0.000 1.123 49 V HN 0.825 nan 8.190 nan 0.000 0.454 50 E N 0.661 120.674 120.200 -0.313 0.000 2.314 50 E HA 0.290 4.640 4.350 0.001 0.000 0.262 50 E C 1.342 177.788 176.600 -0.258 0.000 1.093 50 E CA 0.462 56.688 56.400 -0.289 0.000 0.908 50 E CB 1.550 31.006 29.700 -0.407 0.000 1.091 50 E HN 0.900 nan 8.360 nan 0.000 0.425 51 S N 1.541 117.183 115.700 -0.096 0.000 2.387 51 S HA -0.242 4.229 4.470 0.001 0.000 0.230 51 S C 1.630 176.234 174.600 0.007 0.000 1.035 51 S CA 1.744 59.934 58.200 -0.016 0.000 1.014 51 S CB -0.409 62.818 63.200 0.043 0.000 0.836 51 S HN 0.572 nan 8.310 nan 0.000 0.466 52 Y N 0.967 121.262 120.300 -0.010 0.000 2.502 52 Y HA 0.545 5.096 4.550 0.000 0.000 0.295 52 Y C 0.668 176.604 175.900 0.061 0.000 1.193 52 Y CA -0.809 57.305 58.100 0.023 0.000 1.295 52 Y CB -0.823 37.654 38.460 0.028 0.000 1.059 52 Y HN 0.286 nan 8.280 nan 0.000 0.514 53 Q N 0.496 120.054 119.800 -0.403 0.000 2.359 53 Q HA 0.369 4.710 4.340 0.001 0.000 0.275 53 Q C -1.179 174.791 176.000 -0.051 0.000 1.082 53 Q CA -0.992 54.686 55.803 -0.209 0.000 0.849 53 Q CB 1.701 30.159 28.738 -0.467 0.000 1.377 53 Q HN 0.221 nan 8.270 nan 0.000 0.452 54 D N 0.920 121.349 120.400 0.050 0.000 2.457 54 D HA 0.603 5.243 4.640 0.001 0.000 0.240 54 D C -1.219 175.116 176.300 0.058 0.000 1.041 54 D CA -0.349 53.676 54.000 0.043 0.000 0.861 54 D CB 2.329 43.166 40.800 0.061 0.000 1.394 54 D HN 0.359 nan 8.370 nan 0.000 0.473 55 I N 0.614 121.206 120.570 0.037 0.000 2.894 55 I HA 0.429 4.599 4.170 0.001 0.000 0.302 55 I C -1.817 174.333 176.117 0.055 0.000 1.188 55 I CA -0.588 60.745 61.300 0.055 0.000 1.014 55 I CB 2.250 40.253 38.000 0.005 0.000 1.242 55 I HN 0.124 nan 8.210 nan 0.000 0.430 56 K N 5.685 126.136 120.400 0.086 0.000 2.581 56 K HA 0.566 4.886 4.320 0.001 0.000 0.249 56 K C -1.952 174.710 176.600 0.103 0.000 0.966 56 K CA -0.314 56.016 56.287 0.072 0.000 0.811 56 K CB 1.402 33.936 32.500 0.056 0.000 1.223 56 K HN 0.683 nan 8.250 nan 0.000 0.438 57 c N 2.961 121.612 118.600 0.086 0.000 2.365 57 c HA 0.797 5.367 4.570 0.001 0.000 0.349 57 c C -0.041 174.090 174.090 0.068 0.000 1.191 57 c CA -0.548 55.841 56.329 0.101 0.000 2.114 57 c CB -0.116 42.446 42.510 0.086 0.000 2.367 57 c HN 0.987 nan 8.230 nan 0.000 0.530 58 c N 0.430 119.070 118.600 0.066 0.000 3.236 58 c HA 0.886 5.456 4.570 0.001 0.000 0.312 58 c C 0.404 174.517 174.090 0.037 0.000 1.374 58 c CA -0.437 55.919 56.329 0.045 0.000 1.455 58 c CB 1.068 43.602 42.510 0.041 0.000 1.834 58 c HN 0.895 nan 8.230 nan 0.000 0.460 59 S N -1.142 114.574 115.700 0.026 0.000 2.952 59 S HA 0.401 4.871 4.470 0.001 0.000 0.251 59 S C -0.018 174.588 174.600 0.010 0.000 1.021 59 S CA 0.292 58.503 58.200 0.019 0.000 1.067 59 S CB -0.607 62.604 63.200 0.018 0.000 1.002 59 S HN 1.499 nan 8.310 nan 0.000 0.574 60 T N -1.045 113.514 114.554 0.008 0.000 2.863 60 T HA 0.535 4.885 4.350 0.001 0.000 0.285 60 T C -0.974 173.720 174.700 -0.010 0.000 1.009 60 T CA -0.660 61.440 62.100 0.001 0.000 0.989 60 T CB 1.162 70.034 68.868 0.007 0.000 1.004 60 T HN -0.012 nan 8.240 nan 0.000 0.455 61 D N 2.120 122.505 120.400 -0.024 0.000 2.571 61 D HA -0.004 4.636 4.640 0.001 0.000 0.231 61 D C 0.873 177.135 176.300 -0.064 0.000 1.133 61 D CA 1.092 55.061 54.000 -0.053 0.000 0.862 61 D CB -0.175 40.593 40.800 -0.053 0.000 1.179 61 D HN 0.837 nan 8.370 nan 0.000 0.474 62 N N 0.613 119.233 118.700 -0.134 0.000 2.696 62 N HA -0.262 4.478 4.740 0.001 0.000 0.249 62 N C 0.997 176.551 175.510 0.073 0.000 1.090 62 N CA 0.355 53.288 53.050 -0.195 0.000 0.716 62 N CB -1.386 36.920 38.487 -0.301 0.000 1.020 62 N HN 0.594 nan 8.380 nan 0.000 0.548 63 c N -0.480 118.152 118.600 0.052 0.000 2.539 63 c HA 0.076 4.646 4.570 0.001 0.000 0.271 63 c C 1.163 175.318 174.090 0.108 0.000 1.412 63 c CA -0.078 56.299 56.329 0.080 0.000 1.729 63 c CB -1.056 41.480 42.510 0.043 0.000 1.739 63 c HN 0.516 nan 8.230 nan 0.000 0.570 64 N N 0.921 119.723 118.700 0.170 0.000 2.818 64 N HA 0.312 5.053 4.740 0.001 0.000 0.301 64 N C -2.972 172.634 175.510 0.161 0.000 1.821 64 N CA -1.385 51.742 53.050 0.129 0.000 0.930 64 N CB -0.067 38.459 38.487 0.065 0.000 1.263 64 N HN 0.384 nan 8.380 nan 0.000 0.487 65 P HA 0.093 nan 4.420 nan 0.000 0.274 65 P C -0.343 176.820 177.300 -0.229 0.000 1.246 65 P CA -0.142 62.756 63.100 -0.337 0.000 0.795 65 P CB 1.059 32.593 31.700 -0.278 0.000 1.006 66 H N 2.253 121.105 119.070 -0.364 0.000 2.732 66 H HA 0.136 4.693 4.556 0.001 0.000 0.351 66 H C -1.131 174.099 175.328 -0.164 0.000 1.090 66 H CA -1.100 54.825 56.048 -0.205 0.000 1.431 66 H CB 0.451 30.095 29.762 -0.197 0.000 1.447 66 H HN 0.253 nan 8.280 nan 0.000 0.582 67 P HA 0.032 nan 4.420 nan 0.000 0.258 67 P C -0.373 176.930 177.300 0.005 0.000 1.403 67 P CA 0.445 63.475 63.100 -0.117 0.000 0.826 67 P CB 0.273 31.878 31.700 -0.160 0.000 1.414 68 K N -0.751 119.748 120.400 0.166 0.000 2.619 68 K HA 0.174 4.495 4.320 0.001 0.000 0.201 68 K C 1.619 178.231 176.600 0.020 0.000 1.090 68 K CA 0.013 56.373 56.287 0.120 0.000 1.063 68 K CB 0.304 32.923 32.500 0.199 0.000 0.810 68 K HN 0.132 nan 8.250 nan 0.000 0.506 69 Q N 1.470 121.257 119.800 -0.022 0.000 1.062 69 Q HA 0.114 4.455 4.340 0.001 0.000 0.761 69 Q C 0.604 176.575 176.000 -0.049 0.000 0.915 69 Q CA 2.026 57.791 55.803 -0.064 0.000 0.882 69 Q CB -0.690 nan 28.738 nan 0.000 0.924 69 Q HN 0.359 nan 8.270 nan 0.000 0.274 70 K N -2.107 118.272 120.400 -0.036 0.000 2.560 70 K HA 0.673 4.993 4.320 0.001 0.000 0.276 70 K C -0.171 176.424 176.600 -0.008 0.000 1.025 70 K CA 1.280 57.556 56.287 -0.019 0.000 0.974 70 K CB 0.067 nan 32.500 nan 0.000 1.347 70 K HN 1.659 nan 8.250 nan 0.000 0.447 71 R N 0.545 121.042 120.500 -0.005 0.000 3.144 71 R HA 0.756 5.097 4.340 0.001 0.000 0.090 71 R C -1.320 174.980 176.300 0.001 0.000 0.469 71 R CA 0.755 56.857 56.100 0.002 0.000 0.264 71 R CB -2.151 nan 30.300 nan 0.000 0.389 71 R HN 1.222 nan 8.270 nan 0.000 0.316 72 P HA 0.000 nan 4.420 nan 0.000 0.216 72 P CA 0.000 63.100 63.100 0.001 0.000 0.800 72 P CB 0.000 31.699 31.700 -0.001 0.000 0.726