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_L 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 0.000 177.297 177.300 -0.005 0.000 1.155 1 P CA 0.000 63.098 63.100 -0.003 0.000 0.800 1 P CB 0.000 31.699 31.700 -0.002 0.000 0.726 2 I N 1.181 121.748 120.570 -0.004 0.000 2.439 2 I HA 0.693 4.863 4.170 0.000 0.000 0.285 2 I C -0.235 175.877 176.117 -0.008 0.000 1.021 2 I CA -0.564 60.731 61.300 -0.008 0.000 1.091 2 I CB 1.990 39.986 38.000 -0.007 0.000 1.242 2 I HN 0.553 nan 8.210 nan 0.000 0.439 3 A N 5.958 128.770 122.820 -0.013 0.000 2.330 3 A HA 0.695 5.015 4.320 0.000 0.000 0.327 3 A C -0.741 176.825 177.584 -0.030 0.000 1.155 3 A CA -0.496 51.532 52.037 -0.015 0.000 0.803 3 A CB 1.472 20.463 19.000 -0.014 0.000 1.208 3 A HN 0.711 nan 8.150 nan 0.000 0.477 4 Q N 2.340 122.120 119.800 -0.033 0.000 2.327 4 Q HA 0.634 4.974 4.340 0.000 0.000 0.270 4 Q C -1.803 174.143 176.000 -0.090 0.000 1.022 4 Q CA -0.362 55.394 55.803 -0.078 0.000 0.773 4 Q CB 0.967 29.659 28.738 -0.075 0.000 1.251 4 Q HN 0.688 nan 8.270 nan 0.000 0.457 5 I N 3.317 123.808 120.570 -0.132 0.000 2.354 5 I HA 0.295 4.465 4.170 0.000 0.000 0.292 5 I C -0.733 175.268 176.117 -0.192 0.000 0.989 5 I CA -0.767 60.472 61.300 -0.102 0.000 1.188 5 I CB 1.437 39.400 38.000 -0.062 0.000 1.342 5 I HN 0.646 nan 8.210 nan 0.000 0.457 6 H N 6.590 125.614 119.070 -0.077 0.000 2.594 6 H HA 0.601 5.157 4.556 0.000 0.000 0.304 6 H C -0.372 174.858 175.328 -0.164 0.000 1.068 6 H CA -0.375 55.603 56.048 -0.117 0.000 1.308 6 H CB 0.887 30.563 29.762 -0.143 0.000 1.409 6 H HN 0.478 nan 8.280 nan 0.000 0.460 7 I N 0.194 120.729 120.570 -0.057 0.000 2.892 7 I HA 0.427 4.597 4.170 0.000 0.000 0.306 7 I C -0.859 175.200 176.117 -0.098 0.000 1.078 7 I CA -1.274 59.971 61.300 -0.093 0.000 1.032 7 I CB 1.990 39.954 38.000 -0.060 0.000 1.229 7 I HN 0.324 nan 8.210 nan 0.000 0.435 8 L N 3.074 124.237 121.223 -0.100 0.000 2.439 8 L HA 0.204 4.544 4.340 0.000 0.000 0.269 8 L C 0.876 177.731 176.870 -0.025 0.000 1.179 8 L CA -0.156 54.651 54.840 -0.055 0.000 0.828 8 L CB 0.733 42.784 42.059 -0.014 0.000 1.106 8 L HN 0.778 nan 8.230 nan 0.000 0.467 9 E N 1.890 122.083 120.200 -0.012 0.000 2.422 9 E HA 0.229 4.579 4.350 0.000 0.000 0.260 9 E C 0.623 177.219 176.600 -0.007 0.000 1.108 9 E CA 0.288 56.682 56.400 -0.010 0.000 0.943 9 E CB 0.752 30.446 29.700 -0.010 0.000 0.961 9 E HN 0.795 nan 8.360 nan 0.000 0.443 10 G N 1.584 110.380 108.800 -0.008 0.000 2.367 10 G HA2 -0.165 3.795 3.960 0.000 0.000 0.181 10 G HA3 -0.165 3.795 3.960 0.000 0.000 0.181 10 G C 0.062 174.959 174.900 -0.006 0.000 1.000 10 G CA -0.266 44.831 45.100 -0.005 0.000 0.693 10 G HN 0.455 nan 8.290 nan 0.000 0.480 11 R N 1.592 122.087 120.500 -0.009 0.000 2.528 11 R HA 0.682 5.022 4.340 0.000 0.000 0.271 11 R C 1.074 177.369 176.300 -0.009 0.000 1.056 11 R CA 0.394 56.489 56.100 -0.009 0.000 1.117 11 R CB 1.044 31.337 30.300 -0.012 0.000 1.085 11 R HN 0.478 nan 8.270 nan 0.000 0.530 12 S N -0.050 115.645 115.700 -0.008 0.000 2.645 12 S HA 0.136 4.606 4.470 0.000 0.000 0.266 12 S C 0.242 174.837 174.600 -0.009 0.000 1.258 12 S CA -0.624 57.572 58.200 -0.007 0.000 0.990 12 S CB 0.924 64.121 63.200 -0.006 0.000 0.967 12 S HN 0.487 nan 8.310 nan 0.000 0.556 13 D N 0.872 121.267 120.400 -0.008 0.000 2.178 13 D HA -0.041 4.599 4.640 0.000 0.000 0.201 13 D C 1.740 178.035 176.300 -0.009 0.000 0.980 13 D CA 1.364 55.358 54.000 -0.009 0.000 0.842 13 D CB -0.285 40.510 40.800 -0.008 0.000 0.948 13 D HN 0.700 nan 8.370 nan 0.000 0.472 14 E N 0.503 120.698 120.200 -0.008 0.000 2.031 14 E HA -0.137 4.213 4.350 0.000 0.000 0.193 14 E C 2.158 178.753 176.600 -0.008 0.000 0.994 14 E CA 0.875 57.270 56.400 -0.007 0.000 0.800 14 E CB -0.149 29.547 29.700 -0.006 0.000 0.752 14 E HN 0.357 nan 8.360 nan 0.000 0.447 15 Q N 0.397 120.192 119.800 -0.008 0.000 2.096 15 Q HA -0.169 4.171 4.340 0.000 0.000 0.204 15 Q C 1.997 177.990 176.000 -0.011 0.000 0.982 15 Q CA 1.366 57.164 55.803 -0.009 0.000 0.850 15 Q CB -0.138 28.596 28.738 -0.008 0.000 0.901 15 Q HN 0.200 nan 8.270 nan 0.000 0.422 16 K N 0.503 120.895 120.400 -0.014 0.000 2.155 16 K HA -0.124 4.196 4.320 0.000 0.000 0.203 16 K C 1.890 178.480 176.600 -0.016 0.000 1.052 16 K CA 0.708 56.984 56.287 -0.017 0.000 0.948 16 K CB 0.011 32.499 32.500 -0.020 0.000 0.728 16 K HN 0.240 nan 8.250 nan 0.000 0.448 17 E N 0.451 120.643 120.200 -0.013 0.000 2.152 17 E HA -0.108 4.242 4.350 0.000 0.000 0.192 17 E C 1.493 178.087 176.600 -0.011 0.000 0.983 17 E CA 1.026 57.418 56.400 -0.012 0.000 0.818 17 E CB 0.240 29.934 29.700 -0.010 0.000 0.758 17 E HN 0.204 nan 8.360 nan 0.000 0.467 18 T N 1.377 115.925 114.554 -0.010 0.000 2.812 18 T HA -0.117 4.233 4.350 0.000 0.000 0.264 18 T C 1.789 176.483 174.700 -0.010 0.000 1.042 18 T CA 0.628 62.723 62.100 -0.009 0.000 1.140 18 T CB -0.169 68.694 68.868 -0.007 0.000 0.870 18 T HN 0.088 nan 8.240 nan 0.000 0.445 19 L N 1.343 122.559 121.223 -0.012 0.000 2.012 19 L HA -0.017 4.324 4.340 0.000 0.000 0.210 19 L C 2.130 178.991 176.870 -0.015 0.000 1.073 19 L CA 1.652 56.483 54.840 -0.014 0.000 0.748 19 L CB -0.658 41.390 42.059 -0.018 0.000 0.891 19 L HN 0.264 nan 8.230 nan 0.000 0.431 20 I N -0.939 119.621 120.570 -0.017 0.000 2.286 20 I HA -0.289 3.881 4.170 0.000 0.000 0.248 20 I C 2.769 178.878 176.117 -0.013 0.000 1.115 20 I CA 1.307 62.596 61.300 -0.017 0.000 1.392 20 I CB -0.349 37.639 38.000 -0.019 0.000 1.065 20 I HN 0.331 nan 8.210 nan 0.000 0.418 21 R N 0.597 121.091 120.500 -0.011 0.000 2.062 21 R HA -0.117 4.223 4.340 0.000 0.000 0.226 21 R C 2.196 178.491 176.300 -0.008 0.000 1.125 21 R CA 1.048 57.143 56.100 -0.009 0.000 0.966 21 R CB 0.019 30.315 30.300 -0.008 0.000 0.861 21 R HN 0.257 nan 8.270 nan 0.000 0.433 22 E N 0.334 120.529 120.200 -0.007 0.000 2.058 22 E HA -0.156 4.194 4.350 0.000 0.000 0.194 22 E C 2.058 178.655 176.600 -0.006 0.000 0.997 22 E CA 1.156 57.552 56.400 -0.006 0.000 0.801 22 E CB -0.300 29.397 29.700 -0.006 0.000 0.746 22 E HN 0.148 nan 8.360 nan 0.000 0.450 23 V N 1.198 121.107 119.914 -0.008 0.000 2.427 23 V HA -0.194 3.926 4.120 0.000 0.000 0.248 23 V C 2.408 178.497 176.094 -0.007 0.000 1.051 23 V CA 1.649 63.944 62.300 -0.008 0.000 1.048 23 V CB -0.363 31.453 31.823 -0.011 0.000 0.666 23 V HN 0.183 nan 8.190 nan 0.000 0.456 24 S N -0.681 115.014 115.700 -0.009 0.000 2.382 24 S HA -0.168 4.302 4.470 0.000 0.000 0.228 24 S C 1.912 176.509 174.600 -0.006 0.000 1.027 24 S CA 1.250 59.445 58.200 -0.008 0.000 0.991 24 S CB -0.192 63.002 63.200 -0.009 0.000 0.823 24 S HN 0.659 nan 8.310 nan 0.000 0.469 25 E N 1.468 121.665 120.200 -0.005 0.000 2.046 25 E HA -0.051 4.299 4.350 0.000 0.000 0.190 25 E C 2.456 179.054 176.600 -0.003 0.000 0.982 25 E CA 1.021 57.419 56.400 -0.004 0.000 0.800 25 E CB -0.415 29.282 29.700 -0.003 0.000 0.756 25 E HN 0.486 nan 8.360 nan 0.000 0.449 26 A N 1.802 124.621 122.820 -0.003 0.000 1.892 26 A HA -0.199 4.121 4.320 0.000 0.000 0.218 26 A C 2.302 179.885 177.584 -0.002 0.000 1.188 26 A CA 1.354 53.390 52.037 -0.002 0.000 0.631 26 A CB -0.773 18.227 19.000 -0.002 0.000 0.822 26 A HN 0.146 nan 8.150 nan 0.000 0.447 27 I N -0.728 119.840 120.570 -0.002 0.000 2.179 27 I HA -0.220 3.950 4.170 0.000 0.000 0.242 27 I C 2.891 179.006 176.117 -0.002 0.000 1.088 27 I CA 1.570 62.869 61.300 -0.002 0.000 1.357 27 I CB -0.282 37.716 38.000 -0.003 0.000 1.051 27 I HN 0.465 nan 8.210 nan 0.000 0.409 28 S N 0.633 116.332 115.700 -0.002 0.000 2.368 28 S HA -0.227 4.243 4.470 0.000 0.000 0.225 28 S C 2.229 176.828 174.600 -0.001 0.000 1.030 28 S CA 1.412 59.611 58.200 -0.002 0.000 0.999 28 S CB -0.202 62.997 63.200 -0.003 0.000 0.844 28 S HN 0.283 nan 8.310 nan 0.000 0.459 29 R N 0.308 120.807 120.500 -0.001 0.000 2.070 29 R HA -0.011 4.329 4.340 0.000 0.000 0.232 29 R C 2.687 178.987 176.300 -0.000 0.000 1.138 29 R CA 1.831 57.931 56.100 -0.001 0.000 0.936 29 R CB -0.566 29.733 30.300 -0.001 0.000 0.839 29 R HN 0.436 nan 8.270 nan 0.000 0.429 30 S N 0.657 116.357 115.700 -0.000 0.000 2.370 30 S HA -0.117 4.353 4.470 0.000 0.000 0.226 30 S C 1.660 176.260 174.600 0.001 0.000 1.033 30 S CA 1.173 59.374 58.200 0.001 0.000 1.011 30 S CB -0.088 63.112 63.200 0.001 0.000 0.852 30 S HN 0.300 nan 8.310 nan 0.000 0.457 31 L N 0.702 121.925 121.223 0.000 0.000 2.607 31 L HA 0.221 4.561 4.340 0.000 0.000 0.228 31 L C 0.205 177.075 176.870 0.000 0.000 1.123 31 L CA 0.055 54.896 54.840 0.000 0.000 0.890 31 L CB -0.249 41.810 42.059 0.000 0.000 1.103 31 L HN 0.168 nan 8.230 nan 0.000 0.468 32 D N 1.366 121.766 120.400 -0.000 0.000 2.723 32 D HA -0.152 4.488 4.640 0.000 0.000 0.236 32 D C 0.164 176.463 176.300 -0.001 0.000 1.138 32 D CA 0.767 54.767 54.000 -0.000 0.000 0.676 32 D CB -0.150 40.650 40.800 -0.000 0.000 1.069 32 D HN 0.391 nan 8.370 nan 0.000 0.430 33 A N 0.951 123.771 122.820 -0.001 0.000 2.325 33 A HA 0.679 4.999 4.320 0.000 0.000 0.333 33 A C -2.242 175.341 177.584 -0.002 0.000 1.155 33 A CA -1.124 50.913 52.037 -0.001 0.000 0.814 33 A CB 1.208 20.207 19.000 -0.001 0.000 1.206 33 A HN -0.003 nan 8.150 nan 0.000 0.482 34 P HA -0.011 nan 4.420 nan 0.000 0.263 34 P C 0.861 178.159 177.300 -0.003 0.000 1.195 34 P CA -0.207 62.892 63.100 -0.002 0.000 0.762 34 P CB 0.601 32.300 31.700 -0.002 0.000 0.799 35 L N 4.913 126.134 121.223 -0.003 0.000 2.089 35 L HA -0.201 4.139 4.340 0.000 0.000 0.213 35 L C 2.298 179.166 176.870 -0.004 0.000 1.079 35 L CA 2.890 57.728 54.840 -0.004 0.000 0.758 35 L CB -1.810 40.246 42.059 -0.004 0.000 0.891 35 L HN 0.522 nan 8.230 nan 0.000 0.433 36 T N -3.925 110.627 114.554 -0.004 0.000 3.077 36 T HA -0.104 4.246 4.350 0.000 0.000 0.269 36 T C 1.753 176.451 174.700 -0.004 0.000 1.146 36 T CA 1.074 63.171 62.100 -0.004 0.000 1.091 36 T CB -0.747 68.118 68.868 -0.004 0.000 0.892 36 T HN 0.566 nan 8.240 nan 0.000 0.533 37 S N 0.046 115.743 115.700 -0.004 0.000 2.524 37 S HA 0.258 4.728 4.470 0.000 0.000 0.216 37 S C 0.540 175.137 174.600 -0.005 0.000 0.987 37 S CA -0.525 57.673 58.200 -0.004 0.000 0.909 37 S CB -0.303 62.895 63.200 -0.003 0.000 0.781 37 S HN 0.341 nan 8.310 nan 0.000 0.521 38 V N 2.515 122.425 119.914 -0.006 0.000 2.555 38 V HA 0.495 4.615 4.120 0.000 0.000 0.286 38 V C 0.153 176.242 176.094 -0.009 0.000 1.044 38 V CA -0.318 61.978 62.300 -0.007 0.000 1.026 38 V CB 0.575 32.394 31.823 -0.007 0.000 0.981 38 V HN 0.280 nan 8.190 nan 0.000 0.480 39 R N 3.073 123.567 120.500 -0.010 0.000 2.480 39 R HA 0.725 5.065 4.340 0.000 0.000 0.306 39 R C -1.319 174.971 176.300 -0.017 0.000 0.958 39 R CA -0.322 55.770 56.100 -0.013 0.000 0.861 39 R CB 2.040 32.332 30.300 -0.012 0.000 1.171 39 R HN 0.558 nan 8.270 nan 0.000 0.445 40 V N 5.278 125.180 119.914 -0.021 0.000 2.604 40 V HA 0.560 4.680 4.120 0.000 0.000 0.305 40 V C -0.281 175.790 176.094 -0.037 0.000 1.043 40 V CA -0.712 61.571 62.300 -0.028 0.000 0.888 40 V CB 2.023 33.830 31.823 -0.026 0.000 0.995 40 V HN 0.634 nan 8.190 nan 0.000 0.429 41 I N 5.277 125.816 120.570 -0.052 0.000 2.418 41 I HA 0.494 4.664 4.170 0.000 0.000 0.287 41 I C -0.658 175.400 176.117 -0.098 0.000 1.008 41 I CA -0.345 60.915 61.300 -0.068 0.000 1.104 41 I CB 1.901 39.858 38.000 -0.072 0.000 1.264 41 I HN 0.421 nan 8.210 nan 0.000 0.438 42 I N 5.361 125.876 120.570 -0.091 0.000 2.359 42 I HA 0.336 4.506 4.170 0.000 0.000 0.294 42 I C -0.239 175.798 176.117 -0.132 0.000 0.987 42 I CA -0.140 61.094 61.300 -0.109 0.000 1.225 42 I CB 1.732 39.689 38.000 -0.071 0.000 1.366 42 I HN 0.486 nan 8.210 nan 0.000 0.466 43 T N 5.423 119.857 114.554 -0.200 0.000 2.864 43 T HA 0.265 4.615 4.350 0.000 0.000 0.299 43 T C -0.410 174.230 174.700 -0.100 0.000 1.011 43 T CA -0.664 61.322 62.100 -0.189 0.000 0.975 43 T CB 0.842 69.474 68.868 -0.393 0.000 0.962 43 T HN 0.467 nan 8.240 nan 0.000 0.448 44 E N 3.279 123.457 120.200 -0.036 0.000 2.331 44 E HA 0.433 4.783 4.350 0.000 0.000 0.272 44 E C -0.332 176.291 176.600 0.039 0.000 1.036 44 E CA -0.333 56.062 56.400 -0.008 0.000 0.864 44 E CB 1.042 30.737 29.700 -0.009 0.000 1.035 44 E HN 0.513 nan 8.360 nan 0.000 0.408 45 M N 1.702 121.322 119.600 0.032 0.000 2.383 45 M HA 0.440 4.920 4.480 0.000 0.000 0.325 45 M C -0.301 176.033 176.300 0.055 0.000 1.092 45 M CA -0.857 54.492 55.300 0.081 0.000 0.961 45 M CB 1.961 34.588 32.600 0.044 0.000 1.672 45 M HN 0.449 nan 8.290 nan 0.000 0.438 46 A N 2.464 125.311 122.820 0.046 0.000 2.407 46 A HA 0.251 4.571 4.320 0.000 0.000 0.248 46 A C 0.948 178.523 177.584 -0.016 0.000 1.082 46 A CA -0.386 51.597 52.037 -0.090 0.000 0.785 46 A CB 0.352 19.111 19.000 -0.402 0.000 1.020 46 A HN 0.976 nan 8.150 nan 0.000 0.489 47 K N 2.007 122.402 120.400 -0.010 0.000 2.218 47 K HA -0.151 4.169 4.320 0.000 0.000 0.205 47 K C 1.370 178.010 176.600 0.065 0.000 1.046 47 K CA 1.570 57.888 56.287 0.052 0.000 0.933 47 K CB -0.107 32.409 32.500 0.028 0.000 0.728 47 K HN 0.754 nan 8.250 nan 0.000 0.454 48 G N -0.226 108.570 108.800 -0.006 0.000 3.284 48 G HA2 -0.033 3.927 3.960 0.000 0.000 0.236 48 G HA3 -0.033 3.927 3.960 0.000 0.000 0.236 48 G C 0.445 175.450 174.900 0.175 0.000 1.158 48 G CA -0.234 44.887 45.100 0.035 0.000 0.774 48 G HN 0.424 nan 8.290 nan 0.000 0.545 49 H N -1.396 117.732 119.070 0.098 0.000 2.784 49 H HA 0.285 4.841 4.556 0.000 0.000 0.273 49 H C -0.902 174.541 175.328 0.193 0.000 1.112 49 H CA -0.565 55.546 56.048 0.106 0.000 1.162 49 H CB 0.896 30.709 29.762 0.086 0.000 1.586 49 H HN 0.224 nan 8.280 nan 0.000 0.548 50 F N 1.425 121.440 119.950 0.109 0.000 2.507 50 F HA 0.548 5.075 4.527 0.000 0.000 0.328 50 F C -0.206 175.612 175.800 0.030 0.000 1.136 50 F CA -0.943 57.087 58.000 0.050 0.000 0.930 50 F CB 1.336 40.361 39.000 0.043 0.000 1.166 50 F HN -0.081 nan 8.300 nan 0.000 0.436 51 G N 6.124 114.688 108.800 -0.392 0.000 2.448 51 G HA2 0.680 4.640 3.960 0.000 0.000 0.324 51 G HA3 0.680 4.640 3.960 0.000 0.000 0.324 51 G C -1.599 172.938 174.900 -0.605 0.000 1.203 51 G CA -0.724 44.135 45.100 -0.401 0.000 0.954 51 G HN 0.613 nan 8.290 nan 0.000 0.480 52 I N 1.240 121.553 120.570 -0.428 0.000 2.468 52 I HA 0.418 4.588 4.170 0.000 0.000 0.285 52 I C 0.894 176.908 176.117 -0.172 0.000 1.039 52 I CA -0.272 60.833 61.300 -0.326 0.000 1.074 52 I CB 2.011 39.830 38.000 -0.302 0.000 1.228 52 I HN 0.909 nan 8.210 nan 0.000 0.436 53 G N 4.123 112.849 108.800 -0.124 0.000 2.198 53 G HA2 -0.148 3.812 3.960 0.000 0.000 0.260 53 G HA3 -0.148 3.812 3.960 0.000 0.000 0.260 53 G C 0.951 175.807 174.900 -0.074 0.000 1.025 53 G CA 0.476 45.528 45.100 -0.080 0.000 0.769 53 G HN 1.576 nan 8.290 nan 0.000 0.507 54 G N -1.739 107.009 108.800 -0.087 0.000 2.141 54 G HA2 -0.148 3.812 3.960 0.000 0.000 0.242 54 G HA3 -0.148 3.812 3.960 0.000 0.000 0.242 54 G C -0.084 174.776 174.900 -0.066 0.000 0.982 54 G CA 0.987 46.047 45.100 -0.067 0.000 0.662 54 G HN 1.165 nan 8.290 nan 0.000 0.527 55 E N -0.582 119.565 120.200 -0.089 0.000 2.314 55 E HA 0.553 4.903 4.350 0.000 0.000 0.272 55 E C 0.569 177.110 176.600 -0.098 0.000 0.884 55 E CA -1.069 55.286 56.400 -0.074 0.000 0.753 55 E CB 1.653 31.319 29.700 -0.058 0.000 1.213 55 E HN 0.204 nan 8.360 nan 0.000 0.432 56 L N 1.962 123.149 121.223 -0.060 0.000 2.573 56 L HA -0.096 4.244 4.340 0.000 0.000 0.290 56 L C 1.435 178.271 176.870 -0.057 0.000 1.247 56 L CA 0.224 55.036 54.840 -0.046 0.000 0.876 56 L CB 0.180 42.237 42.059 -0.004 0.000 1.123 56 L HN 0.819 nan 8.230 nan 0.000 0.505 57 A N 2.139 124.930 122.820 -0.048 0.000 2.015 57 A HA -0.150 4.170 4.320 0.000 0.000 0.219 57 A C 2.350 179.957 177.584 0.038 0.000 1.163 57 A CA 1.521 53.557 52.037 -0.003 0.000 0.646 57 A CB -0.459 18.642 19.000 0.169 0.000 0.806 57 A HN 0.929 nan 8.150 nan 0.000 0.448 58 S N 0.819 116.544 115.700 0.042 0.000 2.359 58 S HA -0.210 4.260 4.470 0.000 0.000 0.224 58 S C 1.563 176.172 174.600 0.015 0.000 1.035 58 S CA 1.575 59.794 58.200 0.032 0.000 1.018 58 S CB -0.499 62.715 63.200 0.025 0.000 0.876 58 S HN 0.638 nan 8.310 nan 0.000 0.448 59 K N 0.594 120.996 120.400 0.004 0.000 2.505 59 K HA 0.444 4.764 4.320 0.000 0.000 0.192 59 K C 0.045 176.642 176.600 -0.005 0.000 1.025 59 K CA -0.040 56.247 56.287 -0.001 0.000 1.086 59 K CB 0.170 32.666 32.500 -0.006 0.000 0.840 59 K HN 0.279 nan 8.250 nan 0.000 0.514 60 V N 0.000 119.912 119.914 -0.003 0.000 2.409 60 V HA 0.000 4.120 4.120 0.000 0.000 0.244 60 V CA 0.000 62.296 62.300 -0.006 0.000 1.235 60 V CB 0.000 31.810 31.823 -0.022 0.000 1.184 60 V HN 0.000 nan 8.190 nan 0.000 0.556