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 1bjp_1_A DATA FIRST_RESID 1 DATA SEQUENCE PIAQIHILEG RSDEQKETLI REVSEAISRS LDAPLTSVRV IITEMAKGHF DATA SEQUENCE GIGGELASKV RR 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.298 177.300 -0.003 0.000 1.155 1 P CA 0.000 63.099 63.100 -0.001 0.000 0.800 1 P CB 0.000 31.700 31.700 -0.001 0.000 0.726 2 I N 1.062 121.631 120.570 -0.002 0.000 2.498 2 I HA 0.713 4.883 4.170 0.000 0.000 0.290 2 I C -0.158 175.956 176.117 -0.004 0.000 1.032 2 I CA -0.532 60.765 61.300 -0.005 0.000 1.073 2 I CB 2.226 40.224 38.000 -0.004 0.000 1.251 2 I HN 0.597 nan 8.210 nan 0.000 0.426 3 A N 5.831 128.645 122.820 -0.009 0.000 2.318 3 A HA 0.664 4.984 4.320 0.000 0.000 0.317 3 A C -0.846 176.726 177.584 -0.021 0.000 1.159 3 A CA -0.502 51.529 52.037 -0.009 0.000 0.799 3 A CB 1.334 20.328 19.000 -0.010 0.000 1.194 3 A HN 0.700 nan 8.150 nan 0.000 0.479 4 Q N 2.385 122.175 119.800 -0.017 0.000 2.322 4 Q HA 0.673 5.013 4.340 0.000 0.000 0.265 4 Q C -1.687 174.285 176.000 -0.047 0.000 0.985 4 Q CA -0.410 55.363 55.803 -0.049 0.000 0.849 4 Q CB 1.043 29.757 28.738 -0.040 0.000 1.274 4 Q HN 0.708 nan 8.270 nan 0.000 0.449 5 I N 3.453 123.964 120.570 -0.099 0.000 2.389 5 I HA 0.281 4.451 4.170 0.000 0.000 0.288 5 I C -0.886 175.143 176.117 -0.147 0.000 0.999 5 I CA -0.755 60.504 61.300 -0.069 0.000 1.129 5 I CB 1.510 39.481 38.000 -0.048 0.000 1.288 5 I HN 0.653 nan 8.210 nan 0.000 0.444 6 H N 6.665 125.691 119.070 -0.075 0.000 2.562 6 H HA 0.649 5.205 4.556 0.000 0.000 0.314 6 H C -0.368 174.858 175.328 -0.171 0.000 1.079 6 H CA -0.246 55.730 56.048 -0.119 0.000 1.349 6 H CB 1.069 30.747 29.762 -0.140 0.000 1.432 6 H HN 0.494 nan 8.280 nan 0.000 0.479 7 I N 0.267 120.793 120.570 -0.074 0.000 2.969 7 I HA 0.389 4.559 4.170 0.000 0.000 0.307 7 I C -0.992 175.044 176.117 -0.134 0.000 1.149 7 I CA -1.207 60.024 61.300 -0.116 0.000 1.008 7 I CB 1.976 39.933 38.000 -0.071 0.000 1.232 7 I HN 0.348 nan 8.210 nan 0.000 0.435 8 L N 2.924 124.063 121.223 -0.140 0.000 2.452 8 L HA 0.204 4.544 4.340 0.000 0.000 0.267 8 L C 0.784 177.629 176.870 -0.042 0.000 1.188 8 L CA -0.105 54.684 54.840 -0.086 0.000 0.821 8 L CB 0.831 42.871 42.059 -0.032 0.000 1.102 8 L HN 0.803 nan 8.230 nan 0.000 0.470 9 E N 1.275 121.461 120.200 -0.022 0.000 2.408 9 E HA 0.325 4.675 4.350 0.000 0.000 0.259 9 E C 0.574 177.167 176.600 -0.011 0.000 1.110 9 E CA 0.184 56.575 56.400 -0.016 0.000 0.929 9 E CB 0.830 30.524 29.700 -0.011 0.000 0.971 9 E HN 0.784 nan 8.360 nan 0.000 0.438 10 G N 1.648 110.441 108.800 -0.011 0.000 2.797 10 G HA2 -0.187 3.773 3.960 0.000 0.000 0.195 10 G HA3 -0.187 3.773 3.960 0.000 0.000 0.195 10 G C 0.154 175.049 174.900 -0.008 0.000 1.026 10 G CA -0.321 44.775 45.100 -0.007 0.000 0.759 10 G HN 0.439 nan 8.290 nan 0.000 0.475 11 R N 2.007 122.501 120.500 -0.012 0.000 2.827 11 R HA 0.547 4.887 4.340 0.000 0.000 0.269 11 R C 1.193 177.486 176.300 -0.011 0.000 1.048 11 R CA 0.713 56.806 56.100 -0.011 0.000 1.173 11 R CB 0.451 30.742 30.300 -0.015 0.000 1.070 11 R HN 0.601 nan 8.270 nan 0.000 0.498 12 S N -0.178 115.517 115.700 -0.009 0.000 2.652 12 S HA 0.176 4.646 4.470 0.000 0.000 0.270 12 S C 0.155 174.749 174.600 -0.010 0.000 1.243 12 S CA -0.817 57.378 58.200 -0.009 0.000 0.999 12 S CB 1.065 64.260 63.200 -0.007 0.000 0.973 12 S HN 0.485 nan 8.310 nan 0.000 0.544 13 D N 0.937 121.331 120.400 -0.010 0.000 2.218 13 D HA -0.060 4.580 4.640 0.000 0.000 0.204 13 D C 1.541 177.835 176.300 -0.010 0.000 0.976 13 D CA 1.207 55.201 54.000 -0.011 0.000 0.853 13 D CB -0.203 40.592 40.800 -0.009 0.000 0.939 13 D HN 0.672 nan 8.370 nan 0.000 0.481 14 E N 0.700 120.895 120.200 -0.009 0.000 2.072 14 E HA -0.102 4.248 4.350 0.000 0.000 0.190 14 E C 2.093 178.688 176.600 -0.009 0.000 0.982 14 E CA 0.657 57.052 56.400 -0.008 0.000 0.803 14 E CB -0.168 29.528 29.700 -0.006 0.000 0.755 14 E HN 0.308 nan 8.360 nan 0.000 0.453 15 Q N 0.385 120.180 119.800 -0.009 0.000 2.119 15 Q HA -0.091 4.249 4.340 0.000 0.000 0.201 15 Q C 1.870 177.862 176.000 -0.013 0.000 0.972 15 Q CA 1.122 56.919 55.803 -0.010 0.000 0.847 15 Q CB 0.057 28.789 28.738 -0.010 0.000 0.903 15 Q HN 0.164 nan 8.270 nan 0.000 0.433 16 K N 0.413 120.804 120.400 -0.015 0.000 2.057 16 K HA -0.164 4.156 4.320 0.000 0.000 0.206 16 K C 1.923 178.513 176.600 -0.018 0.000 1.050 16 K CA 0.957 57.232 56.287 -0.019 0.000 0.935 16 K CB -0.039 32.448 32.500 -0.022 0.000 0.715 16 K HN 0.231 nan 8.250 nan 0.000 0.439 17 E N 0.441 120.633 120.200 -0.014 0.000 2.077 17 E HA -0.158 4.192 4.350 0.000 0.000 0.193 17 E C 1.736 178.329 176.600 -0.012 0.000 0.989 17 E CA 1.532 57.924 56.400 -0.013 0.000 0.800 17 E CB 0.138 29.832 29.700 -0.011 0.000 0.746 17 E HN 0.238 nan 8.360 nan 0.000 0.452 18 T N 1.581 116.128 114.554 -0.011 0.000 2.746 18 T HA -0.175 4.175 4.350 0.000 0.000 0.267 18 T C 1.835 176.529 174.700 -0.010 0.000 1.039 18 T CA 1.078 63.172 62.100 -0.009 0.000 1.142 18 T CB -0.303 68.560 68.868 -0.008 0.000 0.866 18 T HN 0.112 nan 8.240 nan 0.000 0.444 19 L N 1.148 122.364 121.223 -0.012 0.000 1.990 19 L HA -0.056 4.284 4.340 0.000 0.000 0.213 19 L C 2.207 179.068 176.870 -0.015 0.000 1.072 19 L CA 1.655 56.487 54.840 -0.014 0.000 0.755 19 L CB -0.646 41.402 42.059 -0.018 0.000 0.889 19 L HN 0.262 nan 8.230 nan 0.000 0.432 20 I N -0.801 119.759 120.570 -0.017 0.000 2.208 20 I HA -0.311 3.859 4.170 0.000 0.000 0.245 20 I C 2.800 178.909 176.117 -0.013 0.000 1.097 20 I CA 1.542 62.832 61.300 -0.017 0.000 1.363 20 I CB -0.421 37.568 38.000 -0.018 0.000 1.051 20 I HN 0.364 nan 8.210 nan 0.000 0.413 21 R N 0.801 121.295 120.500 -0.011 0.000 2.066 21 R HA -0.164 4.177 4.340 0.000 0.000 0.232 21 R C 2.178 178.474 176.300 -0.007 0.000 1.131 21 R CA 1.397 57.491 56.100 -0.009 0.000 0.955 21 R CB -0.071 30.224 30.300 -0.008 0.000 0.851 21 R HN 0.287 nan 8.270 nan 0.000 0.432 22 E N 0.306 120.501 120.200 -0.007 0.000 2.051 22 E HA -0.140 4.210 4.350 0.000 0.000 0.192 22 E C 2.120 178.716 176.600 -0.006 0.000 0.991 22 E CA 1.192 57.589 56.400 -0.006 0.000 0.799 22 E CB -0.360 29.337 29.700 -0.005 0.000 0.748 22 E HN 0.182 nan 8.360 nan 0.000 0.449 23 V N 1.463 121.372 119.914 -0.007 0.000 2.407 23 V HA -0.215 3.905 4.120 0.000 0.000 0.248 23 V C 2.400 178.490 176.094 -0.006 0.000 1.055 23 V CA 1.782 64.078 62.300 -0.007 0.000 1.049 23 V CB -0.500 31.317 31.823 -0.010 0.000 0.662 23 V HN 0.177 nan 8.190 nan 0.000 0.455 24 S N -0.458 115.238 115.700 -0.007 0.000 2.368 24 S HA -0.191 4.279 4.470 0.000 0.000 0.225 24 S C 1.916 176.513 174.600 -0.005 0.000 1.030 24 S CA 1.425 59.621 58.200 -0.007 0.000 0.999 24 S CB -0.259 62.937 63.200 -0.008 0.000 0.844 24 S HN 0.676 nan 8.310 nan 0.000 0.459 25 E N 1.442 121.640 120.200 -0.004 0.000 2.106 25 E HA -0.054 4.296 4.350 0.000 0.000 0.192 25 E C 2.411 179.009 176.600 -0.002 0.000 0.984 25 E CA 0.984 57.382 56.400 -0.003 0.000 0.806 25 E CB -0.310 29.388 29.700 -0.003 0.000 0.750 25 E HN 0.505 nan 8.360 nan 0.000 0.458 26 A N 1.664 124.482 122.820 -0.002 0.000 1.877 26 A HA -0.169 4.151 4.320 0.000 0.000 0.216 26 A C 2.265 179.849 177.584 -0.001 0.000 1.186 26 A CA 1.141 53.177 52.037 -0.001 0.000 0.620 26 A CB -0.660 18.339 19.000 -0.001 0.000 0.822 26 A HN 0.121 nan 8.150 nan 0.000 0.443 27 I N -0.832 119.737 120.570 -0.002 0.000 2.179 27 I HA -0.219 3.951 4.170 0.000 0.000 0.242 27 I C 2.845 178.961 176.117 -0.001 0.000 1.088 27 I CA 1.494 62.794 61.300 -0.001 0.000 1.357 27 I CB -0.288 37.711 38.000 -0.002 0.000 1.051 27 I HN 0.405 nan 8.210 nan 0.000 0.409 28 S N 0.710 116.409 115.700 -0.002 0.000 2.359 28 S HA -0.198 4.272 4.470 0.000 0.000 0.224 28 S C 2.226 176.825 174.600 -0.001 0.000 1.035 28 S CA 1.479 59.678 58.200 -0.002 0.000 1.018 28 S CB -0.150 63.048 63.200 -0.002 0.000 0.876 28 S HN 0.308 nan 8.310 nan 0.000 0.448 29 R N 0.427 120.926 120.500 -0.001 0.000 2.066 29 R HA 0.026 4.366 4.340 0.000 0.000 0.232 29 R C 2.752 179.052 176.300 0.000 0.000 1.131 29 R CA 1.624 57.723 56.100 -0.000 0.000 0.955 29 R CB -0.689 29.611 30.300 -0.000 0.000 0.851 29 R HN 0.370 nan 8.270 nan 0.000 0.432 30 S N 1.277 116.977 115.700 0.000 0.000 2.370 30 S HA -0.091 4.379 4.470 0.000 0.000 0.226 30 S C 1.864 176.465 174.600 0.001 0.000 1.033 30 S CA 1.173 59.374 58.200 0.001 0.000 1.011 30 S CB -0.098 63.103 63.200 0.001 0.000 0.852 30 S HN 0.244 nan 8.310 nan 0.000 0.457 31 L N 0.673 121.896 121.223 0.001 0.000 2.585 31 L HA 0.204 4.544 4.340 0.000 0.000 0.226 31 L C 0.122 176.993 176.870 0.000 0.000 1.113 31 L CA 0.034 54.875 54.840 0.001 0.000 0.876 31 L CB -0.165 41.895 42.059 0.001 0.000 1.072 31 L HN 0.144 nan 8.230 nan 0.000 0.468 32 D N 1.342 121.742 120.400 0.000 0.000 2.716 32 D HA -0.147 4.493 4.640 0.000 0.000 0.239 32 D C -0.104 176.196 176.300 -0.000 0.000 1.125 32 D CA 0.819 54.819 54.000 -0.000 0.000 0.681 32 D CB -0.414 40.386 40.800 0.000 0.000 1.070 32 D HN 0.363 nan 8.370 nan 0.000 0.432 33 A N 0.911 123.731 122.820 -0.001 0.000 2.355 33 A HA 0.774 5.094 4.320 0.000 0.000 0.324 33 A C -2.405 175.178 177.584 -0.001 0.000 1.117 33 A CA -1.190 50.846 52.037 -0.001 0.000 0.785 33 A CB 1.480 20.480 19.000 -0.001 0.000 1.254 33 A HN 0.080 nan 8.150 nan 0.000 0.453 34 P HA 0.031 nan 4.420 nan 0.000 0.267 34 P C 0.784 178.083 177.300 -0.002 0.000 1.205 34 P CA -0.193 62.906 63.100 -0.002 0.000 0.765 34 P CB 0.676 32.375 31.700 -0.002 0.000 0.828 35 L N 4.528 125.749 121.223 -0.003 0.000 2.187 35 L HA -0.172 4.168 4.340 0.000 0.000 0.213 35 L C 2.139 179.007 176.870 -0.004 0.000 1.100 35 L CA 2.694 57.532 54.840 -0.003 0.000 0.765 35 L CB -1.546 40.511 42.059 -0.003 0.000 0.904 35 L HN 0.483 nan 8.230 nan 0.000 0.437 36 T N -4.101 110.451 114.554 -0.003 0.000 3.007 36 T HA -0.077 4.273 4.350 0.000 0.000 0.270 36 T C 1.676 176.374 174.700 -0.004 0.000 1.107 36 T CA 0.967 63.065 62.100 -0.004 0.000 1.118 36 T CB -0.720 68.146 68.868 -0.003 0.000 0.889 36 T HN 0.542 nan 8.240 nan 0.000 0.506 37 S N 0.305 116.002 115.700 -0.004 0.000 2.548 37 S HA 0.286 4.756 4.470 0.000 0.000 0.215 37 S C 0.517 175.115 174.600 -0.004 0.000 0.976 37 S CA -0.599 57.599 58.200 -0.004 0.000 0.908 37 S CB -0.323 62.876 63.200 -0.003 0.000 0.781 37 S HN 0.350 nan 8.310 nan 0.000 0.519 38 V N 2.677 122.588 119.914 -0.005 0.000 2.488 38 V HA 0.404 4.524 4.120 0.000 0.000 0.277 38 V C 0.291 176.380 176.094 -0.008 0.000 1.046 38 V CA -0.404 61.893 62.300 -0.006 0.000 0.986 38 V CB 0.532 32.352 31.823 -0.006 0.000 0.989 38 V HN 0.342 nan 8.190 nan 0.000 0.475 39 R N 3.167 123.661 120.500 -0.009 0.000 2.562 39 R HA 0.792 5.132 4.340 0.000 0.000 0.298 39 R C -1.463 174.828 176.300 -0.015 0.000 0.961 39 R CA -0.608 55.485 56.100 -0.012 0.000 0.881 39 R CB 2.315 32.608 30.300 -0.011 0.000 1.159 39 R HN 0.538 nan 8.270 nan 0.000 0.450 40 V N 5.089 124.991 119.914 -0.019 0.000 2.638 40 V HA 0.474 4.595 4.120 0.000 0.000 0.306 40 V C -0.503 175.571 176.094 -0.034 0.000 1.052 40 V CA -0.681 61.604 62.300 -0.025 0.000 0.885 40 V CB 2.099 33.908 31.823 -0.023 0.000 0.999 40 V HN 0.621 nan 8.190 nan 0.000 0.424 41 I N 5.541 126.084 120.570 -0.046 0.000 2.406 41 I HA 0.510 4.680 4.170 0.000 0.000 0.290 41 I C -0.594 175.467 176.117 -0.093 0.000 0.999 41 I CA -0.377 60.884 61.300 -0.064 0.000 1.124 41 I CB 1.870 39.828 38.000 -0.070 0.000 1.289 41 I HN 0.410 nan 8.210 nan 0.000 0.441 42 I N 5.511 126.024 120.570 -0.094 0.000 2.339 42 I HA 0.276 4.446 4.170 0.000 0.000 0.290 42 I C -0.272 175.755 176.117 -0.150 0.000 0.994 42 I CA -0.117 61.115 61.300 -0.114 0.000 1.191 42 I CB 1.547 39.501 38.000 -0.075 0.000 1.343 42 I HN 0.513 nan 8.210 nan 0.000 0.458 43 T N 5.661 120.065 114.554 -0.251 0.000 2.772 43 T HA 0.272 4.622 4.350 0.000 0.000 0.288 43 T C -0.225 174.378 174.700 -0.163 0.000 0.994 43 T CA -0.600 61.338 62.100 -0.269 0.000 0.951 43 T CB 0.817 69.328 68.868 -0.595 0.000 0.933 43 T HN 0.464 nan 8.240 nan 0.000 0.447 44 E N 3.230 123.389 120.200 -0.070 0.000 2.283 44 E HA 0.380 4.730 4.350 0.000 0.000 0.278 44 E C -0.329 176.283 176.600 0.020 0.000 1.027 44 E CA -0.350 56.031 56.400 -0.031 0.000 0.843 44 E CB 0.923 30.609 29.700 -0.023 0.000 1.062 44 E HN 0.523 nan 8.360 nan 0.000 0.401 45 M N 1.985 121.593 119.600 0.014 0.000 2.336 45 M HA 0.431 4.911 4.480 0.000 0.000 0.342 45 M C -0.248 176.077 176.300 0.041 0.000 1.128 45 M CA -0.802 54.535 55.300 0.061 0.000 1.016 45 M CB 1.869 34.475 32.600 0.010 0.000 1.665 45 M HN 0.429 nan 8.290 nan 0.000 0.445 46 A N 2.256 125.104 122.820 0.047 0.000 2.388 46 A HA 0.252 4.572 4.320 0.000 0.000 0.257 46 A C 0.835 178.402 177.584 -0.029 0.000 1.095 46 A CA -0.358 51.642 52.037 -0.062 0.000 0.791 46 A CB 0.350 19.193 19.000 -0.262 0.000 1.029 46 A HN 1.009 nan 8.150 nan 0.000 0.489 47 K N 1.743 122.130 120.400 -0.021 0.000 2.211 47 K HA -0.135 4.185 4.320 0.000 0.000 0.204 47 K C 1.664 178.281 176.600 0.030 0.000 1.047 47 K CA 1.686 57.993 56.287 0.034 0.000 0.935 47 K CB -0.050 32.461 32.500 0.018 0.000 0.728 47 K HN 0.814 nan 8.250 nan 0.000 0.452 48 G N -1.653 107.104 108.800 -0.070 0.000 2.985 48 G HA2 -0.098 3.862 3.960 0.000 0.000 0.209 48 G HA3 -0.098 3.862 3.960 0.000 0.000 0.209 48 G C 0.441 175.373 174.900 0.052 0.000 1.165 48 G CA 0.096 45.161 45.100 -0.057 0.000 0.776 48 G HN 0.428 nan 8.290 nan 0.000 0.541 49 H N -1.850 117.279 119.070 0.099 0.000 2.784 49 H HA 0.316 4.872 4.556 0.000 0.000 0.273 49 H C -0.940 174.502 175.328 0.190 0.000 1.112 49 H CA -0.679 55.434 56.048 0.108 0.000 1.162 49 H CB 0.847 30.665 29.762 0.092 0.000 1.586 49 H HN 0.211 nan 8.280 nan 0.000 0.548 50 F N 1.391 121.403 119.950 0.103 0.000 2.518 50 F HA 0.585 5.112 4.527 0.000 0.000 0.323 50 F C -0.118 175.700 175.800 0.031 0.000 1.129 50 F CA -0.950 57.081 58.000 0.052 0.000 0.920 50 F CB 1.583 40.608 39.000 0.041 0.000 1.160 50 F HN -0.068 nan 8.300 nan 0.000 0.440 51 G N 5.762 114.277 108.800 -0.475 0.000 2.495 51 G HA2 0.677 4.637 3.960 0.000 0.000 0.318 51 G HA3 0.677 4.637 3.960 0.000 0.000 0.318 51 G C -1.874 172.650 174.900 -0.626 0.000 1.257 51 G CA -0.710 44.145 45.100 -0.408 0.000 0.962 51 G HN 0.534 nan 8.290 nan 0.000 0.483 52 I N 0.808 121.128 120.570 -0.418 0.000 2.466 52 I HA 0.523 4.693 4.170 0.000 0.000 0.289 52 I C 0.942 176.959 176.117 -0.167 0.000 1.026 52 I CA -0.104 61.006 61.300 -0.317 0.000 1.078 52 I CB 2.156 40.008 38.000 -0.246 0.000 1.249 52 I HN 0.908 nan 8.210 nan 0.000 0.429 53 G N 3.994 112.718 108.800 -0.125 0.000 2.233 53 G HA2 -0.043 3.917 3.960 0.000 0.000 0.270 53 G HA3 -0.043 3.917 3.960 0.000 0.000 0.270 53 G C 1.081 175.936 174.900 -0.076 0.000 1.011 53 G CA 0.681 45.732 45.100 -0.081 0.000 0.762 53 G HN 1.757 nan 8.290 nan 0.000 0.511 54 G N -1.638 107.106 108.800 -0.093 0.000 2.241 54 G HA2 -0.226 3.734 3.960 0.000 0.000 0.244 54 G HA3 -0.226 3.734 3.960 0.000 0.000 0.244 54 G C 0.186 175.045 174.900 -0.068 0.000 0.998 54 G CA 1.021 46.078 45.100 -0.071 0.000 0.621 54 G HN 1.010 nan 8.290 nan 0.000 0.519 55 E N 0.102 120.255 120.200 -0.077 0.000 2.248 55 E HA 0.665 5.015 4.350 0.000 0.000 0.272 55 E C 0.733 177.286 176.600 -0.078 0.000 1.008 55 E CA -0.806 55.556 56.400 -0.062 0.000 0.856 55 E CB 1.261 30.932 29.700 -0.048 0.000 1.120 55 E HN 0.290 nan 8.360 nan 0.000 0.397 56 L N 1.783 122.980 121.223 -0.044 0.000 2.461 56 L HA 0.060 4.400 4.340 0.000 0.000 0.272 56 L C 1.321 178.178 176.870 -0.021 0.000 1.197 56 L CA -0.092 54.731 54.840 -0.029 0.000 0.836 56 L CB 0.541 42.599 42.059 -0.001 0.000 1.105 56 L HN 0.766 nan 8.230 nan 0.000 0.477 57 A N 1.455 124.282 122.820 0.011 0.000 2.015 57 A HA -0.141 4.179 4.320 0.000 0.000 0.219 57 A C 2.260 179.876 177.584 0.053 0.000 1.163 57 A CA 1.567 53.642 52.037 0.064 0.000 0.646 57 A CB -0.506 18.627 19.000 0.222 0.000 0.806 57 A HN 0.894 nan 8.150 nan 0.000 0.448 58 S N -0.288 115.435 115.700 0.037 0.000 2.447 58 S HA -0.089 4.381 4.470 0.000 0.000 0.233 58 S C 1.614 176.222 174.600 0.013 0.000 1.006 58 S CA 1.374 59.587 58.200 0.022 0.000 0.957 58 S CB -0.220 62.986 63.200 0.009 0.000 0.773 58 S HN 0.619 nan 8.310 nan 0.000 0.507 59 K N -0.105 120.300 120.400 0.007 0.000 2.379 59 K HA 0.323 4.643 4.320 0.000 0.000 0.194 59 K C 0.869 177.471 176.600 0.003 0.000 1.031 59 K CA 0.336 56.624 56.287 0.002 0.000 1.037 59 K CB 0.450 32.948 32.500 -0.004 0.000 0.824 59 K HN 0.260 nan 8.250 nan 0.000 0.516 60 V N 0.709 120.628 119.914 0.008 0.000 3.382 60 V HA 0.184 4.304 4.120 0.000 0.000 0.296 60 V C -0.556 175.551 176.094 0.022 0.000 1.529 60 V CA -0.121 62.184 62.300 0.008 0.000 1.048 60 V CB 0.300 32.120 31.823 -0.006 0.000 0.878 60 V HN 0.094 nan 8.190 nan 0.000 0.442 61 R N -0.063 120.456 120.500 0.032 0.000 2.817 61 R HA 0.497 4.837 4.340 0.000 0.000 0.268 61 R C -0.262 176.058 176.300 0.033 0.000 1.027 61 R CA -0.778 55.347 56.100 0.042 0.000 0.928 61 R CB 1.968 32.311 30.300 0.073 0.000 1.228 61 R HN 0.159 nan 8.270 nan 0.000 0.469 62 R N 0.000 120.518 120.500 0.030 0.000 0.000 62 R HA 0.000 4.340 4.340 0.000 0.000 0.000 62 R CA 0.000 56.113 56.100 0.021 0.000 0.000 62 R CB 0.000 30.310 30.300 0.017 0.000 0.000 62 R HN 0.000 nan 8.270 nan 0.000 0.000