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_D DATA FIRST_RESID 1 DATA SEQUENCE PIAQIHILEG RSDEQKETLI REVSEAISRS LDAPLTSVRV IITEMAKGHF DATA SEQUENCE GIGGELASKV 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 31.699 31.700 -0.001 0.000 0.726 2 I N 1.148 121.716 120.570 -0.002 0.000 2.498 2 I HA 0.732 4.903 4.170 0.000 0.000 0.290 2 I C -0.138 175.976 176.117 -0.004 0.000 1.032 2 I CA -0.554 60.744 61.300 -0.004 0.000 1.073 2 I CB 2.254 40.252 38.000 -0.004 0.000 1.251 2 I HN 0.593 nan 8.210 nan 0.000 0.426 3 A N 5.752 128.567 122.820 -0.008 0.000 2.330 3 A HA 0.672 4.992 4.320 0.000 0.000 0.313 3 A C -0.878 176.695 177.584 -0.019 0.000 1.124 3 A CA -0.510 51.521 52.037 -0.009 0.000 0.774 3 A CB 1.401 20.395 19.000 -0.009 0.000 1.198 3 A HN 0.701 nan 8.150 nan 0.000 0.465 4 Q N 2.362 122.153 119.800 -0.014 0.000 2.322 4 Q HA 0.677 5.017 4.340 0.000 0.000 0.265 4 Q C -1.665 174.312 176.000 -0.039 0.000 0.985 4 Q CA -0.415 55.362 55.803 -0.042 0.000 0.849 4 Q CB 1.073 29.795 28.738 -0.027 0.000 1.274 4 Q HN 0.716 nan 8.270 nan 0.000 0.449 5 I N 3.310 123.824 120.570 -0.094 0.000 2.389 5 I HA 0.284 4.454 4.170 0.000 0.000 0.288 5 I C -0.898 175.125 176.117 -0.156 0.000 0.999 5 I CA -0.821 60.438 61.300 -0.070 0.000 1.129 5 I CB 1.543 39.512 38.000 -0.051 0.000 1.288 5 I HN 0.647 nan 8.210 nan 0.000 0.444 6 H N 6.663 125.683 119.070 -0.083 0.000 2.552 6 H HA 0.622 5.178 4.556 0.000 0.000 0.311 6 H C -0.370 174.851 175.328 -0.177 0.000 1.071 6 H CA -0.242 55.728 56.048 -0.130 0.000 1.307 6 H CB 1.006 30.672 29.762 -0.161 0.000 1.416 6 H HN 0.487 nan 8.280 nan 0.000 0.464 7 I N 0.240 120.758 120.570 -0.087 0.000 2.969 7 I HA 0.403 4.574 4.170 0.000 0.000 0.307 7 I C -0.957 175.088 176.117 -0.119 0.000 1.149 7 I CA -1.239 59.994 61.300 -0.111 0.000 1.008 7 I CB 2.012 39.969 38.000 -0.070 0.000 1.232 7 I HN 0.335 nan 8.210 nan 0.000 0.435 8 L N 2.840 123.996 121.223 -0.111 0.000 2.439 8 L HA 0.205 4.546 4.340 0.000 0.000 0.269 8 L C 0.789 177.641 176.870 -0.030 0.000 1.179 8 L CA -0.114 54.690 54.840 -0.059 0.000 0.828 8 L CB 0.848 42.907 42.059 -0.000 0.000 1.106 8 L HN 0.798 nan 8.230 nan 0.000 0.467 9 E N 1.409 121.600 120.200 -0.015 0.000 2.408 9 E HA 0.313 4.663 4.350 0.000 0.000 0.259 9 E C 0.629 177.224 176.600 -0.008 0.000 1.110 9 E CA 0.180 56.572 56.400 -0.014 0.000 0.929 9 E CB 0.749 30.442 29.700 -0.012 0.000 0.971 9 E HN 0.783 nan 8.360 nan 0.000 0.438 10 G N 1.368 110.163 108.800 -0.009 0.000 2.617 10 G HA2 -0.198 3.763 3.960 0.000 0.000 0.197 10 G HA3 -0.198 3.763 3.960 0.000 0.000 0.197 10 G C 0.169 175.064 174.900 -0.007 0.000 1.017 10 G CA -0.232 44.864 45.100 -0.006 0.000 0.713 10 G HN 0.451 nan 8.290 nan 0.000 0.481 11 R N 2.071 122.565 120.500 -0.010 0.000 2.811 11 R HA 0.519 4.859 4.340 0.000 0.000 0.265 11 R C 1.268 177.561 176.300 -0.010 0.000 1.026 11 R CA 0.792 56.886 56.100 -0.010 0.000 1.142 11 R CB 0.398 30.690 30.300 -0.014 0.000 1.027 11 R HN 0.624 nan 8.270 nan 0.000 0.465 12 S N -0.143 115.552 115.700 -0.009 0.000 2.669 12 S HA 0.175 4.645 4.470 0.000 0.000 0.270 12 S C 0.178 174.772 174.600 -0.010 0.000 1.225 12 S CA -0.800 57.395 58.200 -0.008 0.000 0.991 12 S CB 0.959 64.155 63.200 -0.007 0.000 0.987 12 S HN 0.492 nan 8.310 nan 0.000 0.552 13 D N 0.791 121.185 120.400 -0.010 0.000 2.219 13 D HA -0.037 4.603 4.640 0.000 0.000 0.205 13 D C 1.632 177.926 176.300 -0.011 0.000 0.970 13 D CA 1.111 55.105 54.000 -0.011 0.000 0.851 13 D CB -0.250 40.544 40.800 -0.010 0.000 0.943 13 D HN 0.643 nan 8.370 nan 0.000 0.488 14 E N 0.852 121.047 120.200 -0.009 0.000 2.047 14 E HA -0.133 4.217 4.350 0.000 0.000 0.191 14 E C 2.101 178.696 176.600 -0.009 0.000 0.987 14 E CA 0.763 57.159 56.400 -0.008 0.000 0.799 14 E CB -0.225 29.471 29.700 -0.006 0.000 0.752 14 E HN 0.315 nan 8.360 nan 0.000 0.449 15 Q N 0.380 120.174 119.800 -0.009 0.000 2.124 15 Q HA -0.124 4.216 4.340 0.000 0.000 0.202 15 Q C 1.932 177.924 176.000 -0.013 0.000 0.977 15 Q CA 1.232 57.029 55.803 -0.010 0.000 0.850 15 Q CB 0.013 28.746 28.738 -0.009 0.000 0.901 15 Q HN 0.177 nan 8.270 nan 0.000 0.429 16 K N 0.318 120.709 120.400 -0.015 0.000 2.097 16 K HA -0.154 4.166 4.320 0.000 0.000 0.205 16 K C 1.902 178.491 176.600 -0.018 0.000 1.050 16 K CA 0.903 57.179 56.287 -0.020 0.000 0.938 16 K CB -0.013 32.473 32.500 -0.022 0.000 0.718 16 K HN 0.237 nan 8.250 nan 0.000 0.442 17 E N 0.331 120.522 120.200 -0.015 0.000 2.072 17 E HA -0.128 4.222 4.350 0.000 0.000 0.191 17 E C 1.652 178.245 176.600 -0.012 0.000 0.985 17 E CA 1.236 57.629 56.400 -0.013 0.000 0.801 17 E CB 0.201 29.895 29.700 -0.011 0.000 0.750 17 E HN 0.207 nan 8.360 nan 0.000 0.452 18 T N 1.446 115.993 114.554 -0.011 0.000 2.777 18 T HA -0.145 4.205 4.350 0.000 0.000 0.266 18 T C 1.792 176.486 174.700 -0.010 0.000 1.040 18 T CA 0.846 62.940 62.100 -0.009 0.000 1.141 18 T CB -0.211 68.652 68.868 -0.008 0.000 0.868 18 T HN 0.094 nan 8.240 nan 0.000 0.444 19 L N 1.236 122.451 121.223 -0.013 0.000 1.989 19 L HA -0.015 4.325 4.340 0.000 0.000 0.211 19 L C 2.170 179.031 176.870 -0.015 0.000 1.071 19 L CA 1.646 56.477 54.840 -0.014 0.000 0.749 19 L CB -0.644 41.404 42.059 -0.019 0.000 0.890 19 L HN 0.253 nan 8.230 nan 0.000 0.431 20 I N -0.759 119.801 120.570 -0.017 0.000 2.264 20 I HA -0.299 3.871 4.170 0.000 0.000 0.248 20 I C 2.784 178.893 176.117 -0.013 0.000 1.111 20 I CA 1.446 62.736 61.300 -0.017 0.000 1.382 20 I CB -0.403 37.586 38.000 -0.019 0.000 1.060 20 I HN 0.361 nan 8.210 nan 0.000 0.418 21 R N 0.780 121.273 120.500 -0.011 0.000 2.062 21 R HA -0.141 4.199 4.340 0.000 0.000 0.229 21 R C 2.143 178.439 176.300 -0.007 0.000 1.128 21 R CA 1.251 57.346 56.100 -0.009 0.000 0.960 21 R CB -0.043 30.252 30.300 -0.008 0.000 0.855 21 R HN 0.256 nan 8.270 nan 0.000 0.432 22 E N 0.390 120.586 120.200 -0.007 0.000 2.077 22 E HA -0.134 4.217 4.350 0.000 0.000 0.193 22 E C 2.096 178.692 176.600 -0.006 0.000 0.989 22 E CA 1.180 57.576 56.400 -0.006 0.000 0.800 22 E CB -0.262 29.434 29.700 -0.006 0.000 0.746 22 E HN 0.185 nan 8.360 nan 0.000 0.452 23 V N 1.319 121.228 119.914 -0.007 0.000 2.427 23 V HA -0.193 3.927 4.120 0.000 0.000 0.248 23 V C 2.386 178.476 176.094 -0.007 0.000 1.051 23 V CA 1.638 63.934 62.300 -0.007 0.000 1.048 23 V CB -0.463 31.354 31.823 -0.010 0.000 0.666 23 V HN 0.169 nan 8.190 nan 0.000 0.456 24 S N -0.273 115.422 115.700 -0.008 0.000 2.356 24 S HA -0.209 4.261 4.470 0.000 0.000 0.223 24 S C 1.931 176.528 174.600 -0.005 0.000 1.032 24 S CA 1.554 59.750 58.200 -0.007 0.000 1.005 24 S CB -0.302 62.894 63.200 -0.008 0.000 0.867 24 S HN 0.667 nan 8.310 nan 0.000 0.449 25 E N 1.473 121.671 120.200 -0.005 0.000 2.077 25 E HA -0.125 4.225 4.350 0.000 0.000 0.193 25 E C 2.408 179.006 176.600 -0.003 0.000 0.989 25 E CA 1.101 57.499 56.400 -0.003 0.000 0.800 25 E CB -0.344 29.354 29.700 -0.003 0.000 0.746 25 E HN 0.514 nan 8.360 nan 0.000 0.452 26 A N 1.560 124.379 122.820 -0.003 0.000 1.902 26 A HA -0.174 4.147 4.320 0.000 0.000 0.217 26 A C 2.265 179.848 177.584 -0.001 0.000 1.181 26 A CA 1.186 53.222 52.037 -0.002 0.000 0.623 26 A CB -0.650 18.349 19.000 -0.001 0.000 0.818 26 A HN 0.131 nan 8.150 nan 0.000 0.443 27 I N -0.966 119.603 120.570 -0.002 0.000 2.202 27 I HA -0.208 3.963 4.170 0.000 0.000 0.242 27 I C 2.836 178.952 176.117 -0.001 0.000 1.091 27 I CA 1.441 62.740 61.300 -0.001 0.000 1.368 27 I CB -0.322 37.677 38.000 -0.002 0.000 1.058 27 I HN 0.396 nan 8.210 nan 0.000 0.410 28 S N 0.755 116.454 115.700 -0.002 0.000 2.353 28 S HA -0.202 4.268 4.470 0.000 0.000 0.222 28 S C 2.227 176.826 174.600 -0.001 0.000 1.035 28 S CA 1.527 59.726 58.200 -0.002 0.000 1.025 28 S CB -0.153 63.045 63.200 -0.002 0.000 0.902 28 S HN 0.303 nan 8.310 nan 0.000 0.440 29 R N 0.420 120.919 120.500 -0.001 0.000 2.066 29 R HA 0.014 4.354 4.340 0.000 0.000 0.232 29 R C 2.756 179.056 176.300 -0.000 0.000 1.131 29 R CA 1.625 57.725 56.100 -0.001 0.000 0.955 29 R CB -0.694 29.606 30.300 -0.000 0.000 0.851 29 R HN 0.346 nan 8.270 nan 0.000 0.432 30 S N 1.166 116.866 115.700 0.000 0.000 2.359 30 S HA -0.082 4.388 4.470 0.000 0.000 0.224 30 S C 1.846 176.446 174.600 0.001 0.000 1.035 30 S CA 1.161 59.361 58.200 0.001 0.000 1.018 30 S CB -0.077 63.123 63.200 0.001 0.000 0.876 30 S HN 0.240 nan 8.310 nan 0.000 0.448 31 L N 0.675 121.898 121.223 0.001 0.000 2.585 31 L HA 0.190 4.530 4.340 0.000 0.000 0.226 31 L C 0.101 176.971 176.870 0.000 0.000 1.113 31 L CA 0.033 54.873 54.840 0.001 0.000 0.876 31 L CB -0.161 41.898 42.059 0.001 0.000 1.072 31 L HN 0.158 nan 8.230 nan 0.000 0.468 32 D N 1.384 121.784 120.400 0.000 0.000 2.760 32 D HA -0.147 4.493 4.640 0.000 0.000 0.244 32 D C -0.177 176.123 176.300 -0.000 0.000 1.123 32 D CA 0.809 54.809 54.000 -0.000 0.000 0.719 32 D CB -0.400 40.400 40.800 0.000 0.000 1.045 32 D HN 0.360 nan 8.370 nan 0.000 0.426 33 A N 1.172 123.992 122.820 -0.001 0.000 2.380 33 A HA 0.790 5.110 4.320 0.000 0.000 0.315 33 A C -2.464 175.120 177.584 -0.001 0.000 1.101 33 A CA -1.207 50.830 52.037 -0.001 0.000 0.771 33 A CB 1.552 20.551 19.000 -0.001 0.000 1.287 33 A HN 0.093 nan 8.150 nan 0.000 0.436 34 P HA 0.047 nan 4.420 nan 0.000 0.267 34 P C 0.813 178.112 177.300 -0.002 0.000 1.209 34 P CA -0.174 62.925 63.100 -0.002 0.000 0.763 34 P CB 0.658 32.357 31.700 -0.002 0.000 0.816 35 L N 4.667 125.888 121.223 -0.003 0.000 2.189 35 L HA -0.194 4.146 4.340 0.000 0.000 0.214 35 L C 2.113 178.981 176.870 -0.004 0.000 1.097 35 L CA 2.719 57.557 54.840 -0.003 0.000 0.764 35 L CB -1.448 40.609 42.059 -0.003 0.000 0.900 35 L HN 0.473 nan 8.230 nan 0.000 0.436 36 T N -4.251 110.301 114.554 -0.003 0.000 3.072 36 T HA -0.070 4.280 4.350 0.000 0.000 0.266 36 T C 1.673 176.371 174.700 -0.004 0.000 1.127 36 T CA 0.921 63.019 62.100 -0.004 0.000 1.107 36 T CB -0.702 68.164 68.868 -0.003 0.000 0.910 36 T HN 0.547 nan 8.240 nan 0.000 0.513 37 S N 0.263 115.961 115.700 -0.004 0.000 2.575 37 S HA 0.286 4.757 4.470 0.000 0.000 0.215 37 S C 0.487 175.085 174.600 -0.004 0.000 0.966 37 S CA -0.598 57.600 58.200 -0.003 0.000 0.911 37 S CB -0.301 62.897 63.200 -0.003 0.000 0.780 37 S HN 0.341 nan 8.310 nan 0.000 0.514 38 V N 2.747 122.658 119.914 -0.005 0.000 2.432 38 V HA 0.408 4.529 4.120 0.000 0.000 0.271 38 V C 0.238 176.327 176.094 -0.008 0.000 1.046 38 V CA -0.430 61.867 62.300 -0.006 0.000 0.945 38 V CB 0.513 32.332 31.823 -0.006 0.000 0.992 38 V HN 0.344 nan 8.190 nan 0.000 0.471 39 R N 3.314 123.809 120.500 -0.008 0.000 2.445 39 R HA 0.771 5.111 4.340 0.000 0.000 0.308 39 R C -1.373 174.919 176.300 -0.015 0.000 0.961 39 R CA -0.582 55.511 56.100 -0.011 0.000 0.862 39 R CB 2.277 32.571 30.300 -0.011 0.000 1.144 39 R HN 0.532 nan 8.270 nan 0.000 0.447 40 V N 5.243 125.146 119.914 -0.019 0.000 2.531 40 V HA 0.473 4.593 4.120 0.000 0.000 0.301 40 V C -0.423 175.651 176.094 -0.034 0.000 1.034 40 V CA -0.676 61.609 62.300 -0.025 0.000 0.865 40 V CB 1.972 33.781 31.823 -0.023 0.000 0.995 40 V HN 0.621 nan 8.190 nan 0.000 0.424 41 I N 5.606 126.149 120.570 -0.045 0.000 2.406 41 I HA 0.511 4.681 4.170 0.000 0.000 0.290 41 I C -0.579 175.482 176.117 -0.093 0.000 0.999 41 I CA -0.405 60.858 61.300 -0.063 0.000 1.124 41 I CB 1.916 39.876 38.000 -0.066 0.000 1.289 41 I HN 0.407 nan 8.210 nan 0.000 0.441 42 I N 5.491 126.003 120.570 -0.096 0.000 2.330 42 I HA 0.259 4.429 4.170 0.000 0.000 0.289 42 I C -0.285 175.737 176.117 -0.160 0.000 1.001 42 I CA -0.104 61.125 61.300 -0.118 0.000 1.193 42 I CB 1.480 39.433 38.000 -0.078 0.000 1.345 42 I HN 0.527 nan 8.210 nan 0.000 0.461 43 T N 5.720 120.111 114.554 -0.271 0.000 2.756 43 T HA 0.268 4.618 4.350 0.000 0.000 0.290 43 T C -0.177 174.405 174.700 -0.196 0.000 0.985 43 T CA -0.591 61.329 62.100 -0.299 0.000 0.955 43 T CB 0.862 69.351 68.868 -0.633 0.000 0.930 43 T HN 0.455 nan 8.240 nan 0.000 0.451 44 E N 3.275 123.421 120.200 -0.090 0.000 2.283 44 E HA 0.358 4.708 4.350 0.000 0.000 0.278 44 E C -0.345 176.260 176.600 0.008 0.000 1.027 44 E CA -0.343 56.031 56.400 -0.044 0.000 0.843 44 E CB 0.922 30.604 29.700 -0.031 0.000 1.062 44 E HN 0.533 nan 8.360 nan 0.000 0.401 45 M N 2.072 121.677 119.600 0.008 0.000 2.268 45 M HA 0.423 4.903 4.480 0.000 0.000 0.344 45 M C -0.202 176.119 176.300 0.035 0.000 1.106 45 M CA -0.816 54.518 55.300 0.056 0.000 1.010 45 M CB 1.824 34.435 32.600 0.019 0.000 1.649 45 M HN 0.410 nan 8.290 nan 0.000 0.443 46 A N 2.477 125.312 122.820 0.024 0.000 2.425 46 A HA 0.209 4.529 4.320 0.000 0.000 0.249 46 A C 0.891 178.453 177.584 -0.035 0.000 1.084 46 A CA -0.283 51.702 52.037 -0.086 0.000 0.781 46 A CB 0.279 19.084 19.000 -0.324 0.000 1.019 46 A HN 1.010 nan 8.150 nan 0.000 0.490 47 K N 1.819 122.208 120.400 -0.018 0.000 2.218 47 K HA -0.145 4.175 4.320 0.000 0.000 0.205 47 K C 1.704 178.327 176.600 0.038 0.000 1.046 47 K CA 1.719 58.031 56.287 0.042 0.000 0.933 47 K CB -0.056 32.458 32.500 0.023 0.000 0.728 47 K HN 0.819 nan 8.250 nan 0.000 0.454 48 G N -1.637 107.128 108.800 -0.059 0.000 2.985 48 G HA2 -0.107 3.853 3.960 0.000 0.000 0.209 48 G HA3 -0.107 3.853 3.960 0.000 0.000 0.209 48 G C 0.540 175.509 174.900 0.116 0.000 1.165 48 G CA 0.124 45.207 45.100 -0.029 0.000 0.776 48 G HN 0.433 nan 8.290 nan 0.000 0.541 49 H N -1.900 117.232 119.070 0.103 0.000 2.672 49 H HA 0.309 4.865 4.556 0.001 0.000 0.277 49 H C -0.822 174.627 175.328 0.202 0.000 1.074 49 H CA -0.688 55.429 56.048 0.114 0.000 1.173 49 H CB 0.829 30.649 29.762 0.096 0.000 1.558 49 H HN 0.215 nan 8.280 nan 0.000 0.539 50 F N 1.466 121.480 119.950 0.107 0.000 2.493 50 F HA 0.580 5.107 4.527 0.000 0.000 0.329 50 F C -0.097 175.724 175.800 0.035 0.000 1.126 50 F CA -1.002 57.032 58.000 0.057 0.000 0.937 50 F CB 1.531 40.559 39.000 0.046 0.000 1.146 50 F HN -0.078 nan 8.300 nan 0.000 0.442 51 G N 5.846 114.361 108.800 -0.474 0.000 2.495 51 G HA2 0.679 4.639 3.960 0.000 0.000 0.318 51 G HA3 0.679 4.639 3.960 0.000 0.000 0.318 51 G C -1.923 172.562 174.900 -0.692 0.000 1.257 51 G CA -0.712 44.119 45.100 -0.448 0.000 0.962 51 G HN 0.523 nan 8.290 nan 0.000 0.483 52 I N 0.739 121.019 120.570 -0.483 0.000 2.466 52 I HA 0.540 4.710 4.170 0.000 0.000 0.289 52 I C 0.936 176.940 176.117 -0.190 0.000 1.026 52 I CA -0.093 60.990 61.300 -0.362 0.000 1.078 52 I CB 2.161 39.979 38.000 -0.305 0.000 1.249 52 I HN 0.925 nan 8.210 nan 0.000 0.429 53 G N 3.998 112.717 108.800 -0.135 0.000 2.258 53 G HA2 -0.021 3.939 3.960 0.000 0.000 0.274 53 G HA3 -0.021 3.939 3.960 0.000 0.000 0.274 53 G C 1.063 175.915 174.900 -0.080 0.000 1.021 53 G CA 0.671 45.719 45.100 -0.086 0.000 0.798 53 G HN 1.802 nan 8.290 nan 0.000 0.507 54 G N -1.805 106.937 108.800 -0.097 0.000 2.195 54 G HA2 -0.190 3.770 3.960 0.000 0.000 0.246 54 G HA3 -0.190 3.770 3.960 0.000 0.000 0.246 54 G C 0.098 174.955 174.900 -0.071 0.000 0.984 54 G CA 1.029 46.085 45.100 -0.074 0.000 0.633 54 G HN 1.082 nan 8.290 nan 0.000 0.525 55 E N -0.132 120.015 120.200 -0.088 0.000 2.235 55 E HA 0.696 5.046 4.350 0.000 0.000 0.265 55 E C 0.581 177.127 176.600 -0.091 0.000 0.940 55 E CA -0.982 55.376 56.400 -0.070 0.000 0.819 55 E CB 1.551 31.217 29.700 -0.057 0.000 1.206 55 E HN 0.260 nan 8.360 nan 0.000 0.409 56 L N 1.493 122.684 121.223 -0.053 0.000 2.467 56 L HA 0.099 4.440 4.340 0.000 0.000 0.270 56 L C 1.361 178.207 176.870 -0.040 0.000 1.205 56 L CA -0.121 54.696 54.840 -0.039 0.000 0.828 56 L CB 0.409 42.466 42.059 -0.002 0.000 1.101 56 L HN 0.778 nan 8.230 nan 0.000 0.479 57 A N 1.331 124.144 122.820 -0.013 0.000 2.015 57 A HA -0.150 4.170 4.320 0.000 0.000 0.219 57 A C 2.326 179.934 177.584 0.041 0.000 1.163 57 A CA 1.571 53.630 52.037 0.038 0.000 0.646 57 A CB -0.564 18.554 19.000 0.197 0.000 0.806 57 A HN 0.917 nan 8.150 nan 0.000 0.448 58 S N -0.114 115.604 115.700 0.031 0.000 2.382 58 S HA -0.183 4.287 4.470 0.000 0.000 0.228 58 S C 1.833 176.439 174.600 0.009 0.000 1.027 58 S CA 1.550 59.761 58.200 0.019 0.000 0.991 58 S CB -0.232 62.973 63.200 0.009 0.000 0.823 58 S HN 0.632 nan 8.310 nan 0.000 0.469 59 K N 0.357 120.758 120.400 0.001 0.000 2.054 59 K HA 0.290 4.610 4.320 0.000 0.000 0.207 59 K C 1.235 177.831 176.600 -0.006 0.000 1.031 59 K CA 0.606 56.891 56.287 -0.005 0.000 0.952 59 K CB -0.619 31.874 32.500 -0.011 0.000 0.775 59 K HN 0.256 nan 8.250 nan 0.000 0.447 60 V N 0.000 119.904 119.914 -0.017 0.000 2.409 60 V HA 0.000 4.120 4.120 0.000 0.000 0.244 60 V CA 0.000 62.287 62.300 -0.021 0.000 1.235 60 V CB 0.000 31.794 31.823 -0.048 0.000 1.184 60 V HN 0.000 nan 8.190 nan 0.000 0.556