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 4ota_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 0.000 177.299 177.300 -0.002 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 1.210 121.779 120.570 -0.002 0.000 2.439 2 I HA 0.685 4.856 4.170 0.002 0.000 0.285 2 I C -0.181 175.934 176.117 -0.003 0.000 1.021 2 I CA -0.581 60.717 61.300 -0.004 0.000 1.091 2 I CB 1.959 39.957 38.000 -0.003 0.000 1.242 2 I HN 0.544 nan 8.210 nan 0.000 0.439 3 A N 6.007 128.822 122.820 -0.008 0.000 2.330 3 A HA 0.668 4.989 4.320 0.002 0.000 0.327 3 A C -0.693 176.880 177.584 -0.019 0.000 1.155 3 A CA -0.490 51.543 52.037 -0.008 0.000 0.803 3 A CB 1.397 20.392 19.000 -0.008 0.000 1.208 3 A HN 0.716 nan 8.150 nan 0.000 0.477 4 Q N 2.420 122.211 119.800 -0.016 0.000 2.327 4 Q HA 0.636 4.977 4.340 0.002 0.000 0.270 4 Q C -1.759 174.211 176.000 -0.049 0.000 1.022 4 Q CA -0.365 55.407 55.803 -0.050 0.000 0.773 4 Q CB 0.938 29.650 28.738 -0.042 0.000 1.251 4 Q HN 0.690 nan 8.270 nan 0.000 0.457 5 I N 3.514 124.026 120.570 -0.097 0.000 2.378 5 I HA 0.303 4.474 4.170 0.002 0.000 0.291 5 I C -0.308 175.717 176.117 -0.152 0.000 0.992 5 I CA -0.726 60.534 61.300 -0.067 0.000 1.154 5 I CB 1.375 39.348 38.000 -0.045 0.000 1.315 5 I HN 0.544 nan 8.210 nan 0.000 0.448 6 H N 7.364 126.388 119.070 -0.076 0.000 2.556 6 H HA 0.555 5.111 4.556 0.000 0.000 0.310 6 H C -0.471 174.759 175.328 -0.163 0.000 1.057 6 H CA -0.328 55.650 56.048 -0.116 0.000 1.264 6 H CB 1.507 31.186 29.762 -0.140 0.000 1.404 6 H HN 0.535 nan 8.280 nan 0.000 0.462 7 I N 0.298 120.827 120.570 -0.067 0.000 2.892 7 I HA 0.420 4.591 4.170 0.002 0.000 0.306 7 I C -0.691 175.362 176.117 -0.107 0.000 1.078 7 I CA -1.232 60.008 61.300 -0.099 0.000 1.032 7 I CB 2.174 40.136 38.000 -0.063 0.000 1.229 7 I HN 0.263 nan 8.210 nan 0.000 0.435 8 L N 2.862 124.022 121.223 -0.105 0.000 2.417 8 L HA 0.228 4.569 4.340 0.002 0.000 0.268 8 L C 0.840 177.692 176.870 -0.031 0.000 1.158 8 L CA -0.221 54.582 54.840 -0.062 0.000 0.819 8 L CB 0.791 42.837 42.059 -0.021 0.000 1.112 8 L HN 0.776 nan 8.230 nan 0.000 0.458 9 E N 1.721 121.910 120.200 -0.017 0.000 2.422 9 E HA 0.237 4.588 4.350 0.002 0.000 0.260 9 E C 0.610 177.204 176.600 -0.010 0.000 1.108 9 E CA 0.290 56.682 56.400 -0.014 0.000 0.943 9 E CB 0.771 30.464 29.700 -0.013 0.000 0.961 9 E HN 0.792 nan 8.360 nan 0.000 0.443 10 G N 1.575 110.369 108.800 -0.010 0.000 2.367 10 G HA2 -0.165 3.796 3.960 0.002 0.000 0.181 10 G HA3 -0.165 3.796 3.960 0.002 0.000 0.181 10 G C 0.063 174.958 174.900 -0.007 0.000 1.000 10 G CA -0.286 44.810 45.100 -0.007 0.000 0.693 10 G HN 0.452 nan 8.290 nan 0.000 0.480 11 R N 1.668 122.162 120.500 -0.010 0.000 2.500 11 R HA 0.672 5.013 4.340 0.002 0.000 0.275 11 R C 1.087 177.381 176.300 -0.010 0.000 1.051 11 R CA 0.398 56.492 56.100 -0.010 0.000 1.088 11 R CB 1.030 31.322 30.300 -0.013 0.000 1.063 11 R HN 0.482 nan 8.270 nan 0.000 0.511 12 S N 0.011 115.706 115.700 -0.008 0.000 2.645 12 S HA 0.126 4.597 4.470 0.002 0.000 0.266 12 S C 0.251 174.845 174.600 -0.009 0.000 1.258 12 S CA -0.626 57.569 58.200 -0.008 0.000 0.990 12 S CB 0.886 64.083 63.200 -0.006 0.000 0.967 12 S HN 0.486 nan 8.310 nan 0.000 0.556 13 D N 0.884 121.279 120.400 -0.009 0.000 2.178 13 D HA -0.044 4.597 4.640 0.002 0.000 0.201 13 D C 1.758 178.053 176.300 -0.009 0.000 0.980 13 D CA 1.359 55.353 54.000 -0.010 0.000 0.842 13 D CB -0.312 40.482 40.800 -0.009 0.000 0.948 13 D HN 0.698 nan 8.370 nan 0.000 0.472 14 E N 0.548 120.743 120.200 -0.008 0.000 2.051 14 E HA -0.150 4.201 4.350 0.002 0.000 0.192 14 E C 2.162 178.757 176.600 -0.008 0.000 0.991 14 E CA 0.916 57.311 56.400 -0.007 0.000 0.799 14 E CB -0.160 29.537 29.700 -0.006 0.000 0.748 14 E HN 0.374 nan 8.360 nan 0.000 0.449 15 Q N 0.357 120.152 119.800 -0.008 0.000 2.096 15 Q HA -0.153 4.188 4.340 0.002 0.000 0.204 15 Q C 1.994 177.987 176.000 -0.011 0.000 0.982 15 Q CA 1.325 57.123 55.803 -0.009 0.000 0.850 15 Q CB -0.137 28.596 28.738 -0.008 0.000 0.901 15 Q HN 0.204 nan 8.270 nan 0.000 0.422 16 K N 0.526 120.918 120.400 -0.014 0.000 2.211 16 K HA -0.124 4.197 4.320 0.002 0.000 0.203 16 K C 1.877 178.467 176.600 -0.016 0.000 1.050 16 K CA 0.696 56.972 56.287 -0.017 0.000 0.945 16 K CB 0.025 32.513 32.500 -0.020 0.000 0.732 16 K HN 0.243 nan 8.250 nan 0.000 0.451 17 E N 0.433 120.626 120.200 -0.013 0.000 2.152 17 E HA -0.104 4.247 4.350 0.002 0.000 0.192 17 E C 1.502 178.096 176.600 -0.011 0.000 0.983 17 E CA 1.024 57.417 56.400 -0.012 0.000 0.818 17 E CB 0.246 29.940 29.700 -0.010 0.000 0.758 17 E HN 0.200 nan 8.360 nan 0.000 0.467 18 T N 1.419 115.967 114.554 -0.010 0.000 2.812 18 T HA -0.118 4.233 4.350 0.002 0.000 0.264 18 T C 1.799 176.493 174.700 -0.009 0.000 1.042 18 T CA 0.641 62.736 62.100 -0.008 0.000 1.140 18 T CB -0.160 68.704 68.868 -0.007 0.000 0.870 18 T HN 0.088 nan 8.240 nan 0.000 0.445 19 L N 1.257 122.473 121.223 -0.011 0.000 2.012 19 L HA 0.001 4.342 4.340 0.002 0.000 0.210 19 L C 2.126 178.988 176.870 -0.014 0.000 1.073 19 L CA 1.632 56.464 54.840 -0.013 0.000 0.748 19 L CB -0.612 41.437 42.059 -0.017 0.000 0.891 19 L HN 0.258 nan 8.230 nan 0.000 0.431 20 I N -0.902 119.659 120.570 -0.015 0.000 2.226 20 I HA -0.290 3.881 4.170 0.002 0.000 0.245 20 I C 2.777 178.887 176.117 -0.012 0.000 1.100 20 I CA 1.341 62.632 61.300 -0.016 0.000 1.374 20 I CB -0.362 37.628 38.000 -0.017 0.000 1.057 20 I HN 0.325 nan 8.210 nan 0.000 0.413 21 R N 0.664 121.158 120.500 -0.010 0.000 2.062 21 R HA -0.133 4.208 4.340 0.002 0.000 0.229 21 R C 2.220 178.517 176.300 -0.007 0.000 1.128 21 R CA 1.162 57.258 56.100 -0.008 0.000 0.960 21 R CB -0.015 30.281 30.300 -0.007 0.000 0.855 21 R HN 0.267 nan 8.270 nan 0.000 0.432 22 E N 0.295 120.491 120.200 -0.006 0.000 2.058 22 E HA -0.165 4.186 4.350 0.002 0.000 0.194 22 E C 2.064 178.661 176.600 -0.005 0.000 0.997 22 E CA 1.221 57.618 56.400 -0.005 0.000 0.801 22 E CB -0.325 29.373 29.700 -0.005 0.000 0.746 22 E HN 0.160 nan 8.360 nan 0.000 0.450 23 V N 1.211 121.122 119.914 -0.006 0.000 2.427 23 V HA -0.198 3.923 4.120 0.002 0.000 0.248 23 V C 2.416 178.506 176.094 -0.005 0.000 1.051 23 V CA 1.670 63.966 62.300 -0.006 0.000 1.048 23 V CB -0.369 31.449 31.823 -0.008 0.000 0.666 23 V HN 0.182 nan 8.190 nan 0.000 0.456 24 S N -0.687 115.009 115.700 -0.007 0.000 2.382 24 S HA -0.163 4.308 4.470 0.002 0.000 0.228 24 S C 1.915 176.512 174.600 -0.004 0.000 1.027 24 S CA 1.223 59.419 58.200 -0.006 0.000 0.991 24 S CB -0.191 63.005 63.200 -0.007 0.000 0.823 24 S HN 0.660 nan 8.310 nan 0.000 0.469 25 E N 1.467 121.665 120.200 -0.004 0.000 2.072 25 E HA -0.042 4.309 4.350 0.002 0.000 0.190 25 E C 2.434 179.032 176.600 -0.002 0.000 0.982 25 E CA 1.004 57.403 56.400 -0.003 0.000 0.803 25 E CB -0.389 29.309 29.700 -0.003 0.000 0.755 25 E HN 0.488 nan 8.360 nan 0.000 0.453 26 A N 1.751 124.569 122.820 -0.002 0.000 1.908 26 A HA -0.186 4.135 4.320 0.002 0.000 0.218 26 A C 2.292 179.876 177.584 -0.000 0.000 1.181 26 A CA 1.261 53.297 52.037 -0.001 0.000 0.627 26 A CB -0.718 18.282 19.000 -0.000 0.000 0.818 26 A HN 0.138 nan 8.150 nan 0.000 0.445 27 I N -0.736 119.834 120.570 -0.001 0.000 2.202 27 I HA -0.213 3.958 4.170 0.002 0.000 0.242 27 I C 2.891 179.007 176.117 -0.001 0.000 1.091 27 I CA 1.537 62.837 61.300 -0.001 0.000 1.368 27 I CB -0.283 37.716 38.000 -0.001 0.000 1.058 27 I HN 0.462 nan 8.210 nan 0.000 0.410 28 S N 0.688 116.388 115.700 -0.001 0.000 2.368 28 S HA -0.235 4.236 4.470 0.002 0.000 0.225 28 S C 2.232 176.832 174.600 -0.001 0.000 1.030 28 S CA 1.448 59.647 58.200 -0.001 0.000 0.999 28 S CB -0.213 62.986 63.200 -0.002 0.000 0.844 28 S HN 0.282 nan 8.310 nan 0.000 0.459 29 R N 0.301 120.801 120.500 -0.001 0.000 2.070 29 R HA -0.014 4.327 4.340 0.002 0.000 0.232 29 R C 2.687 178.988 176.300 0.000 0.000 1.138 29 R CA 1.857 57.957 56.100 -0.000 0.000 0.936 29 R CB -0.571 29.729 30.300 -0.000 0.000 0.839 29 R HN 0.446 nan 8.270 nan 0.000 0.429 30 S N 0.633 116.334 115.700 0.001 0.000 2.383 30 S HA -0.110 4.361 4.470 0.002 0.000 0.229 30 S C 1.642 176.243 174.600 0.001 0.000 1.030 30 S CA 1.123 59.324 58.200 0.001 0.000 1.002 30 S CB -0.069 63.132 63.200 0.002 0.000 0.829 30 S HN 0.301 nan 8.310 nan 0.000 0.467 31 L N 0.711 121.934 121.223 0.001 0.000 2.640 31 L HA 0.227 4.568 4.340 0.002 0.000 0.230 31 L C 0.191 177.062 176.870 0.001 0.000 1.123 31 L CA 0.035 54.875 54.840 0.001 0.000 0.900 31 L CB -0.218 41.841 42.059 0.001 0.000 1.146 31 L HN 0.153 nan 8.230 nan 0.000 0.484 32 D N 1.422 121.822 120.400 0.000 0.000 2.772 32 D HA -0.155 4.486 4.640 0.002 0.000 0.233 32 D C 0.199 176.499 176.300 -0.000 0.000 1.143 32 D CA 0.786 54.786 54.000 0.000 0.000 0.700 32 D CB -0.144 40.656 40.800 0.000 0.000 1.076 32 D HN 0.394 nan 8.370 nan 0.000 0.430 33 A N 0.865 123.684 122.820 -0.000 0.000 2.312 33 A HA 0.685 5.006 4.320 0.002 0.000 0.328 33 A C -2.235 175.348 177.584 -0.001 0.000 1.158 33 A CA -1.098 50.938 52.037 -0.001 0.000 0.821 33 A CB 1.159 20.159 19.000 -0.001 0.000 1.170 33 A HN 0.006 nan 8.150 nan 0.000 0.490 34 P HA 0.014 nan 4.420 nan 0.000 0.267 34 P C 0.856 178.155 177.300 -0.002 0.000 1.205 34 P CA -0.263 62.836 63.100 -0.002 0.000 0.765 34 P CB 0.647 32.346 31.700 -0.002 0.000 0.828 35 L N 4.828 126.050 121.223 -0.002 0.000 2.051 35 L HA -0.208 4.133 4.340 0.002 0.000 0.214 35 L C 2.317 179.185 176.870 -0.003 0.000 1.076 35 L CA 2.924 57.762 54.840 -0.003 0.000 0.758 35 L CB -1.857 40.200 42.059 -0.003 0.000 0.890 35 L HN 0.535 nan 8.230 nan 0.000 0.433 36 T N -3.893 110.659 114.554 -0.003 0.000 3.077 36 T HA -0.110 4.241 4.350 0.002 0.000 0.269 36 T C 1.746 176.443 174.700 -0.004 0.000 1.146 36 T CA 1.114 63.212 62.100 -0.003 0.000 1.091 36 T CB -0.749 68.117 68.868 -0.003 0.000 0.892 36 T HN 0.570 nan 8.240 nan 0.000 0.533 37 S N 0.015 115.713 115.700 -0.003 0.000 2.524 37 S HA 0.264 4.735 4.470 0.002 0.000 0.216 37 S C 0.528 175.126 174.600 -0.004 0.000 0.987 37 S CA -0.528 57.670 58.200 -0.003 0.000 0.909 37 S CB -0.290 62.909 63.200 -0.002 0.000 0.781 37 S HN 0.344 nan 8.310 nan 0.000 0.521 38 V N 2.512 122.423 119.914 -0.004 0.000 2.555 38 V HA 0.498 4.619 4.120 0.002 0.000 0.286 38 V C 0.160 176.250 176.094 -0.007 0.000 1.044 38 V CA -0.322 61.975 62.300 -0.005 0.000 1.026 38 V CB 0.551 32.371 31.823 -0.005 0.000 0.981 38 V HN 0.275 nan 8.190 nan 0.000 0.480 39 R N 3.087 123.583 120.500 -0.008 0.000 2.480 39 R HA 0.726 5.067 4.340 0.002 0.000 0.306 39 R C -1.333 174.959 176.300 -0.014 0.000 0.958 39 R CA -0.332 55.762 56.100 -0.011 0.000 0.861 39 R CB 2.034 32.328 30.300 -0.010 0.000 1.171 39 R HN 0.556 nan 8.270 nan 0.000 0.445 40 V N 5.380 125.283 119.914 -0.018 0.000 2.540 40 V HA 0.554 4.675 4.120 0.002 0.000 0.302 40 V C -0.306 175.768 176.094 -0.033 0.000 1.035 40 V CA -0.699 61.587 62.300 -0.024 0.000 0.873 40 V CB 1.993 33.802 31.823 -0.022 0.000 0.992 40 V HN 0.634 nan 8.190 nan 0.000 0.428 41 I N 5.432 125.975 120.570 -0.045 0.000 2.418 41 I HA 0.492 4.663 4.170 0.002 0.000 0.287 41 I C -0.602 175.461 176.117 -0.091 0.000 1.008 41 I CA -0.344 60.920 61.300 -0.061 0.000 1.104 41 I CB 1.871 39.832 38.000 -0.064 0.000 1.264 41 I HN 0.421 nan 8.210 nan 0.000 0.438 42 I N 5.367 125.885 120.570 -0.087 0.000 2.353 42 I HA 0.332 4.503 4.170 0.002 0.000 0.293 42 I C -0.214 175.821 176.117 -0.137 0.000 0.992 42 I CA -0.105 61.131 61.300 -0.107 0.000 1.268 42 I CB 1.703 39.660 38.000 -0.071 0.000 1.387 42 I HN 0.493 nan 8.210 nan 0.000 0.478 43 T N 5.366 119.795 114.554 -0.209 0.000 2.864 43 T HA 0.261 4.612 4.350 0.002 0.000 0.299 43 T C -0.440 174.180 174.700 -0.133 0.000 1.011 43 T CA -0.672 61.300 62.100 -0.214 0.000 0.975 43 T CB 0.843 69.447 68.868 -0.441 0.000 0.962 43 T HN 0.467 nan 8.240 nan 0.000 0.448 44 E N 3.276 123.442 120.200 -0.057 0.000 2.331 44 E HA 0.421 4.772 4.350 0.002 0.000 0.272 44 E C -0.317 176.296 176.600 0.022 0.000 1.036 44 E CA -0.307 56.078 56.400 -0.025 0.000 0.864 44 E CB 1.001 30.691 29.700 -0.018 0.000 1.035 44 E HN 0.513 nan 8.360 nan 0.000 0.408 45 M N 1.760 121.372 119.600 0.019 0.000 2.383 45 M HA 0.432 4.913 4.480 0.002 0.000 0.325 45 M C -0.300 176.032 176.300 0.054 0.000 1.092 45 M CA -0.865 54.480 55.300 0.074 0.000 0.961 45 M CB 1.945 34.566 32.600 0.036 0.000 1.672 45 M HN 0.446 nan 8.290 nan 0.000 0.438 46 A N 2.615 125.468 122.820 0.056 0.000 2.462 46 A HA 0.233 4.554 4.320 0.002 0.000 0.243 46 A C 0.970 178.541 177.584 -0.021 0.000 1.076 46 A CA -0.364 51.619 52.037 -0.090 0.000 0.773 46 A CB 0.328 19.074 19.000 -0.423 0.000 1.010 46 A HN 0.981 nan 8.150 nan 0.000 0.493 47 K N 2.138 122.530 120.400 -0.015 0.000 2.218 47 K HA -0.157 4.164 4.320 0.002 0.000 0.205 47 K C 1.317 177.955 176.600 0.064 0.000 1.046 47 K CA 1.574 57.890 56.287 0.049 0.000 0.933 47 K CB -0.105 32.410 32.500 0.026 0.000 0.728 47 K HN 0.747 nan 8.250 nan 0.000 0.454 48 G N -0.179 108.613 108.800 -0.012 0.000 3.371 48 G HA2 -0.013 3.948 3.960 0.002 0.000 0.248 48 G HA3 -0.013 3.948 3.960 0.002 0.000 0.248 48 G C 0.373 175.377 174.900 0.173 0.000 1.161 48 G CA -0.272 44.848 45.100 0.032 0.000 0.796 48 G HN 0.421 nan 8.290 nan 0.000 0.539 49 H N -1.378 117.754 119.070 0.103 0.000 2.784 49 H HA 0.277 4.834 4.556 0.002 0.000 0.273 49 H C -0.903 174.545 175.328 0.200 0.000 1.112 49 H CA -0.558 55.557 56.048 0.111 0.000 1.162 49 H CB 0.969 30.785 29.762 0.089 0.000 1.586 49 H HN 0.228 nan 8.280 nan 0.000 0.548 50 F N 1.537 121.557 119.950 0.116 0.000 2.499 50 F HA 0.546 5.073 4.527 0.001 0.000 0.333 50 F C -0.165 175.656 175.800 0.035 0.000 1.138 50 F CA -0.931 57.103 58.000 0.058 0.000 0.945 50 F CB 1.247 40.277 39.000 0.050 0.000 1.181 50 F HN -0.080 nan 8.300 nan 0.000 0.435 51 G N 6.233 114.819 108.800 -0.356 0.000 2.420 51 G HA2 0.669 4.630 3.960 0.002 0.000 0.331 51 G HA3 0.669 4.630 3.960 0.002 0.000 0.331 51 G C -1.529 173.012 174.900 -0.599 0.000 1.168 51 G CA -0.710 44.156 45.100 -0.391 0.000 0.936 51 G HN 0.615 nan 8.290 nan 0.000 0.479 52 I N 1.254 121.566 120.570 -0.430 0.000 2.468 52 I HA 0.416 4.587 4.170 0.002 0.000 0.285 52 I C 0.916 176.927 176.117 -0.176 0.000 1.039 52 I CA -0.285 60.815 61.300 -0.333 0.000 1.074 52 I CB 2.003 39.820 38.000 -0.306 0.000 1.228 52 I HN 0.897 nan 8.210 nan 0.000 0.436 53 G N 4.154 112.877 108.800 -0.127 0.000 2.198 53 G HA2 -0.153 3.808 3.960 0.002 0.000 0.260 53 G HA3 -0.153 3.808 3.960 0.002 0.000 0.260 53 G C 0.954 175.809 174.900 -0.074 0.000 1.025 53 G CA 0.498 45.549 45.100 -0.081 0.000 0.769 53 G HN 1.562 nan 8.290 nan 0.000 0.507 54 G N -1.757 106.991 108.800 -0.087 0.000 2.157 54 G HA2 -0.158 3.803 3.960 0.002 0.000 0.248 54 G HA3 -0.158 3.803 3.960 0.002 0.000 0.248 54 G C -0.064 174.797 174.900 -0.065 0.000 0.979 54 G CA 1.008 46.069 45.100 -0.066 0.000 0.650 54 G HN 1.148 nan 8.290 nan 0.000 0.529 55 E N -0.614 119.534 120.200 -0.087 0.000 2.293 55 E HA 0.565 4.916 4.350 0.002 0.000 0.270 55 E C 0.525 177.069 176.600 -0.093 0.000 0.879 55 E CA -1.070 55.287 56.400 -0.071 0.000 0.756 55 E CB 1.639 31.305 29.700 -0.055 0.000 1.208 55 E HN 0.196 nan 8.360 nan 0.000 0.428 56 L N 2.012 123.203 121.223 -0.055 0.000 2.559 56 L HA -0.072 4.269 4.340 0.002 0.000 0.282 56 L C 1.406 178.248 176.870 -0.047 0.000 1.232 56 L CA 0.184 55.001 54.840 -0.038 0.000 0.885 56 L CB 0.236 42.296 42.059 0.001 0.000 1.131 56 L HN 0.818 nan 8.230 nan 0.000 0.498 57 A N 2.239 125.038 122.820 -0.035 0.000 2.015 57 A HA -0.150 4.171 4.320 0.002 0.000 0.219 57 A C 2.350 179.961 177.584 0.045 0.000 1.163 57 A CA 1.533 53.576 52.037 0.010 0.000 0.646 57 A CB -0.417 18.695 19.000 0.186 0.000 0.806 57 A HN 0.923 nan 8.150 nan 0.000 0.448 58 S N 0.834 116.563 115.700 0.047 0.000 2.348 58 S HA -0.206 4.265 4.470 0.002 0.000 0.221 58 S C 1.615 176.225 174.600 0.017 0.000 1.033 58 S CA 1.539 59.759 58.200 0.034 0.000 1.010 58 S CB -0.537 62.679 63.200 0.026 0.000 0.891 58 S HN 0.611 nan 8.310 nan 0.000 0.442 59 K N 0.682 121.086 120.400 0.007 0.000 2.551 59 K HA 0.392 4.713 4.320 0.002 0.000 0.192 59 K C 0.098 176.697 176.600 -0.002 0.000 1.027 59 K CA 0.016 56.304 56.287 0.001 0.000 1.059 59 K CB 0.005 32.503 32.500 -0.003 0.000 0.831 59 K HN 0.272 nan 8.250 nan 0.000 0.508 60 V N 0.000 119.913 119.914 -0.001 0.000 2.409 60 V HA 0.000 4.121 4.120 0.002 0.000 0.244 60 V CA 0.000 62.297 62.300 -0.004 0.000 1.235 60 V CB 0.000 31.811 31.823 -0.020 0.000 1.184 60 V HN 0.000 nan 8.190 nan 0.000 0.556