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_F 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 31.698 31.700 -0.003 0.000 0.726 2 I N 1.117 121.684 120.570 -0.005 0.000 2.439 2 I HA 0.691 4.862 4.170 0.002 0.000 0.285 2 I C -0.196 175.915 176.117 -0.010 0.000 1.021 2 I CA -0.602 60.692 61.300 -0.009 0.000 1.091 2 I CB 1.996 39.992 38.000 -0.007 0.000 1.242 2 I HN 0.559 nan 8.210 nan 0.000 0.439 3 A N 5.946 128.757 122.820 -0.016 0.000 2.330 3 A HA 0.685 5.006 4.320 0.002 0.000 0.327 3 A C -0.720 176.843 177.584 -0.035 0.000 1.155 3 A CA -0.493 51.533 52.037 -0.019 0.000 0.803 3 A CB 1.447 20.437 19.000 -0.018 0.000 1.208 3 A HN 0.717 nan 8.150 nan 0.000 0.477 4 Q N 2.365 122.140 119.800 -0.041 0.000 2.327 4 Q HA 0.635 4.976 4.340 0.002 0.000 0.270 4 Q C -1.807 174.126 176.000 -0.111 0.000 1.022 4 Q CA -0.357 55.391 55.803 -0.091 0.000 0.773 4 Q CB 0.960 29.646 28.738 -0.087 0.000 1.251 4 Q HN 0.688 nan 8.270 nan 0.000 0.457 5 I N 3.366 123.844 120.570 -0.154 0.000 2.378 5 I HA 0.294 4.465 4.170 0.002 0.000 0.291 5 I C -0.748 175.234 176.117 -0.224 0.000 0.992 5 I CA -0.746 60.479 61.300 -0.126 0.000 1.154 5 I CB 1.454 39.410 38.000 -0.073 0.000 1.315 5 I HN 0.648 nan 8.210 nan 0.000 0.448 6 H N 6.647 125.672 119.070 -0.075 0.000 2.594 6 H HA 0.609 5.166 4.556 0.001 0.000 0.304 6 H C -0.367 174.863 175.328 -0.162 0.000 1.068 6 H CA -0.375 55.604 56.048 -0.115 0.000 1.308 6 H CB 0.891 30.571 29.762 -0.137 0.000 1.409 6 H HN 0.482 nan 8.280 nan 0.000 0.460 7 I N 0.167 120.702 120.570 -0.059 0.000 2.934 7 I HA 0.424 4.595 4.170 0.002 0.000 0.306 7 I C -0.886 175.172 176.117 -0.098 0.000 1.110 7 I CA -1.278 59.966 61.300 -0.094 0.000 1.019 7 I CB 1.996 39.958 38.000 -0.062 0.000 1.227 7 I HN 0.327 nan 8.210 nan 0.000 0.434 8 L N 2.999 124.161 121.223 -0.101 0.000 2.439 8 L HA 0.214 4.555 4.340 0.002 0.000 0.269 8 L C 0.855 177.709 176.870 -0.027 0.000 1.179 8 L CA -0.171 54.635 54.840 -0.057 0.000 0.828 8 L CB 0.768 42.815 42.059 -0.020 0.000 1.106 8 L HN 0.779 nan 8.230 nan 0.000 0.467 9 E N 1.841 122.033 120.200 -0.014 0.000 2.408 9 E HA 0.246 4.597 4.350 0.002 0.000 0.259 9 E C 0.611 177.206 176.600 -0.008 0.000 1.110 9 E CA 0.280 56.673 56.400 -0.012 0.000 0.929 9 E CB 0.802 30.496 29.700 -0.011 0.000 0.971 9 E HN 0.794 nan 8.360 nan 0.000 0.438 10 G N 1.600 110.394 108.800 -0.009 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 0.065 174.961 174.900 -0.006 0.000 1.000 10 G CA -0.292 44.804 45.100 -0.006 0.000 0.693 10 G HN 0.453 nan 8.290 nan 0.000 0.480 11 R N 1.642 122.137 120.500 -0.009 0.000 2.500 11 R HA 0.674 5.015 4.340 0.002 0.000 0.275 11 R C 1.075 177.370 176.300 -0.009 0.000 1.051 11 R CA 0.414 56.508 56.100 -0.009 0.000 1.088 11 R CB 1.067 31.360 30.300 -0.013 0.000 1.063 11 R HN 0.479 nan 8.270 nan 0.000 0.511 12 S N 0.019 115.715 115.700 -0.008 0.000 2.645 12 S HA 0.129 4.600 4.470 0.002 0.000 0.266 12 S C 0.263 174.858 174.600 -0.009 0.000 1.258 12 S CA -0.616 57.580 58.200 -0.008 0.000 0.990 12 S CB 0.910 64.106 63.200 -0.006 0.000 0.967 12 S HN 0.492 nan 8.310 nan 0.000 0.556 13 D N 0.882 121.277 120.400 -0.009 0.000 2.178 13 D HA -0.044 4.597 4.640 0.002 0.000 0.201 13 D C 1.758 178.052 176.300 -0.009 0.000 0.980 13 D CA 1.392 55.386 54.000 -0.010 0.000 0.842 13 D CB -0.297 40.498 40.800 -0.008 0.000 0.948 13 D HN 0.700 nan 8.370 nan 0.000 0.472 14 E N 0.509 120.704 120.200 -0.008 0.000 2.051 14 E HA -0.141 4.210 4.350 0.002 0.000 0.192 14 E C 2.159 178.754 176.600 -0.008 0.000 0.991 14 E CA 0.884 57.280 56.400 -0.007 0.000 0.799 14 E CB -0.164 29.532 29.700 -0.006 0.000 0.748 14 E HN 0.365 nan 8.360 nan 0.000 0.449 15 Q N 0.373 120.167 119.800 -0.009 0.000 2.096 15 Q HA -0.155 4.186 4.340 0.002 0.000 0.204 15 Q C 1.981 177.973 176.000 -0.012 0.000 0.982 15 Q CA 1.312 57.109 55.803 -0.009 0.000 0.850 15 Q CB -0.122 28.611 28.738 -0.009 0.000 0.901 15 Q HN 0.196 nan 8.270 nan 0.000 0.422 16 K N 0.500 120.891 120.400 -0.014 0.000 2.217 16 K HA -0.121 4.200 4.320 0.002 0.000 0.202 16 K C 1.890 178.480 176.600 -0.017 0.000 1.051 16 K CA 0.686 56.962 56.287 -0.018 0.000 0.952 16 K CB 0.027 32.514 32.500 -0.020 0.000 0.736 16 K HN 0.241 nan 8.250 nan 0.000 0.453 17 E N 0.454 120.645 120.200 -0.014 0.000 2.106 17 E HA -0.117 4.234 4.350 0.002 0.000 0.192 17 E C 1.573 178.166 176.600 -0.012 0.000 0.984 17 E CA 1.106 57.499 56.400 -0.013 0.000 0.806 17 E CB 0.220 29.914 29.700 -0.010 0.000 0.750 17 E HN 0.202 nan 8.360 nan 0.000 0.458 18 T N 1.495 116.043 114.554 -0.011 0.000 2.812 18 T HA -0.134 4.217 4.350 0.002 0.000 0.264 18 T C 1.814 176.507 174.700 -0.011 0.000 1.042 18 T CA 0.777 62.872 62.100 -0.010 0.000 1.140 18 T CB -0.210 68.653 68.868 -0.008 0.000 0.870 18 T HN 0.089 nan 8.240 nan 0.000 0.445 19 L N 1.287 122.502 121.223 -0.013 0.000 2.012 19 L HA -0.024 4.317 4.340 0.002 0.000 0.210 19 L C 2.154 179.014 176.870 -0.017 0.000 1.073 19 L CA 1.654 56.485 54.840 -0.015 0.000 0.748 19 L CB -0.662 41.386 42.059 -0.020 0.000 0.891 19 L HN 0.265 nan 8.230 nan 0.000 0.431 20 I N -0.891 119.669 120.570 -0.018 0.000 2.264 20 I HA -0.299 3.872 4.170 0.002 0.000 0.248 20 I C 2.779 178.888 176.117 -0.015 0.000 1.111 20 I CA 1.358 62.647 61.300 -0.019 0.000 1.382 20 I CB -0.362 37.626 38.000 -0.020 0.000 1.060 20 I HN 0.340 nan 8.210 nan 0.000 0.418 21 R N 0.635 121.128 120.500 -0.012 0.000 2.062 21 R HA -0.125 4.216 4.340 0.002 0.000 0.226 21 R C 2.203 178.498 176.300 -0.009 0.000 1.125 21 R CA 1.108 57.202 56.100 -0.010 0.000 0.966 21 R CB -0.007 30.288 30.300 -0.008 0.000 0.861 21 R HN 0.264 nan 8.270 nan 0.000 0.433 22 E N 0.331 120.526 120.200 -0.008 0.000 2.058 22 E HA -0.163 4.188 4.350 0.002 0.000 0.194 22 E C 2.064 178.660 176.600 -0.007 0.000 0.997 22 E CA 1.194 57.590 56.400 -0.007 0.000 0.801 22 E CB -0.324 29.372 29.700 -0.006 0.000 0.746 22 E HN 0.157 nan 8.360 nan 0.000 0.450 23 V N 1.194 121.102 119.914 -0.009 0.000 2.427 23 V HA -0.196 3.925 4.120 0.002 0.000 0.248 23 V C 2.417 178.506 176.094 -0.009 0.000 1.051 23 V CA 1.665 63.959 62.300 -0.009 0.000 1.048 23 V CB -0.367 31.449 31.823 -0.013 0.000 0.666 23 V HN 0.185 nan 8.190 nan 0.000 0.456 24 S N -0.671 115.023 115.700 -0.010 0.000 2.382 24 S HA -0.171 4.300 4.470 0.002 0.000 0.228 24 S C 1.907 176.503 174.600 -0.007 0.000 1.027 24 S CA 1.272 59.467 58.200 -0.009 0.000 0.991 24 S CB -0.199 62.995 63.200 -0.010 0.000 0.823 24 S HN 0.661 nan 8.310 nan 0.000 0.469 25 E N 1.470 121.667 120.200 -0.006 0.000 2.047 25 E HA -0.055 4.296 4.350 0.002 0.000 0.191 25 E C 2.451 179.049 176.600 -0.004 0.000 0.987 25 E CA 1.034 57.431 56.400 -0.004 0.000 0.799 25 E CB -0.412 29.286 29.700 -0.004 0.000 0.752 25 E HN 0.491 nan 8.360 nan 0.000 0.449 26 A N 1.720 124.538 122.820 -0.004 0.000 1.917 26 A HA -0.192 4.129 4.320 0.002 0.000 0.219 26 A C 2.290 179.872 177.584 -0.002 0.000 1.182 26 A CA 1.299 53.335 52.037 -0.003 0.000 0.633 26 A CB -0.729 18.269 19.000 -0.002 0.000 0.819 26 A HN 0.145 nan 8.150 nan 0.000 0.448 27 I N -0.792 119.776 120.570 -0.003 0.000 2.202 27 I HA -0.205 3.966 4.170 0.002 0.000 0.242 27 I C 2.882 178.997 176.117 -0.002 0.000 1.091 27 I CA 1.510 62.808 61.300 -0.003 0.000 1.368 27 I CB -0.270 37.728 38.000 -0.004 0.000 1.058 27 I HN 0.459 nan 8.210 nan 0.000 0.410 28 S N 0.694 116.392 115.700 -0.003 0.000 2.368 28 S HA -0.230 4.241 4.470 0.002 0.000 0.225 28 S C 2.237 176.836 174.600 -0.002 0.000 1.030 28 S CA 1.421 59.619 58.200 -0.003 0.000 0.999 28 S CB -0.208 62.990 63.200 -0.003 0.000 0.844 28 S HN 0.284 nan 8.310 nan 0.000 0.459 29 R N 0.282 120.781 120.500 -0.002 0.000 2.070 29 R HA -0.006 4.335 4.340 0.002 0.000 0.233 29 R C 2.669 178.969 176.300 -0.001 0.000 1.137 29 R CA 1.812 57.911 56.100 -0.001 0.000 0.945 29 R CB -0.549 29.750 30.300 -0.001 0.000 0.845 29 R HN 0.437 nan 8.270 nan 0.000 0.430 30 S N 0.607 116.307 115.700 -0.000 0.000 2.370 30 S HA -0.099 4.372 4.470 0.002 0.000 0.226 30 S C 1.626 176.227 174.600 0.000 0.000 1.033 30 S CA 1.090 59.290 58.200 0.000 0.000 1.011 30 S CB -0.049 63.152 63.200 0.000 0.000 0.852 30 S HN 0.300 nan 8.310 nan 0.000 0.457 31 L N 0.724 121.947 121.223 -0.000 0.000 2.640 31 L HA 0.226 4.567 4.340 0.002 0.000 0.230 31 L C 0.156 177.026 176.870 -0.000 0.000 1.123 31 L CA 0.038 54.878 54.840 -0.000 0.000 0.900 31 L CB -0.213 41.846 42.059 -0.000 0.000 1.146 31 L HN 0.157 nan 8.230 nan 0.000 0.484 32 D N 1.456 121.856 120.400 -0.001 0.000 2.723 32 D HA -0.155 4.486 4.640 0.002 0.000 0.236 32 D C 0.167 176.467 176.300 -0.001 0.000 1.138 32 D CA 0.778 54.778 54.000 -0.001 0.000 0.676 32 D CB -0.136 40.664 40.800 -0.000 0.000 1.069 32 D HN 0.393 nan 8.370 nan 0.000 0.430 33 A N 0.941 123.760 122.820 -0.001 0.000 2.325 33 A HA 0.685 5.006 4.320 0.002 0.000 0.333 33 A C -2.261 175.322 177.584 -0.002 0.000 1.155 33 A CA -1.126 50.910 52.037 -0.002 0.000 0.814 33 A CB 1.237 20.236 19.000 -0.002 0.000 1.206 33 A HN -0.002 nan 8.150 nan 0.000 0.482 34 P HA 0.005 nan 4.420 nan 0.000 0.267 34 P C 0.876 178.174 177.300 -0.003 0.000 1.209 34 P CA -0.225 62.873 63.100 -0.002 0.000 0.763 34 P CB 0.629 32.327 31.700 -0.002 0.000 0.816 35 L N 4.962 126.183 121.223 -0.003 0.000 2.051 35 L HA -0.218 4.123 4.340 0.002 0.000 0.214 35 L C 2.292 179.160 176.870 -0.005 0.000 1.076 35 L CA 2.928 57.765 54.840 -0.004 0.000 0.758 35 L CB -1.801 40.255 42.059 -0.004 0.000 0.890 35 L HN 0.522 nan 8.230 nan 0.000 0.433 36 T N -3.971 110.580 114.554 -0.004 0.000 3.025 36 T HA -0.103 4.248 4.350 0.002 0.000 0.270 36 T C 1.758 176.455 174.700 -0.005 0.000 1.126 36 T CA 1.074 63.171 62.100 -0.005 0.000 1.105 36 T CB -0.750 68.116 68.868 -0.004 0.000 0.884 36 T HN 0.573 nan 8.240 nan 0.000 0.522 37 S N 0.103 115.801 115.700 -0.004 0.000 2.524 37 S HA 0.252 4.723 4.470 0.002 0.000 0.216 37 S C 0.556 175.153 174.600 -0.005 0.000 0.987 37 S CA -0.520 57.677 58.200 -0.004 0.000 0.909 37 S CB -0.339 62.859 63.200 -0.003 0.000 0.781 37 S HN 0.347 nan 8.310 nan 0.000 0.521 38 V N 2.497 122.408 119.914 -0.006 0.000 2.555 38 V HA 0.497 4.618 4.120 0.002 0.000 0.286 38 V C 0.164 176.252 176.094 -0.009 0.000 1.044 38 V CA -0.327 61.968 62.300 -0.007 0.000 1.026 38 V CB 0.577 32.396 31.823 -0.008 0.000 0.981 38 V HN 0.273 nan 8.190 nan 0.000 0.480 39 R N 3.046 123.539 120.500 -0.011 0.000 2.480 39 R HA 0.731 5.072 4.340 0.002 0.000 0.306 39 R C -1.342 174.947 176.300 -0.018 0.000 0.958 39 R CA -0.333 55.759 56.100 -0.014 0.000 0.861 39 R CB 2.031 32.324 30.300 -0.013 0.000 1.171 39 R HN 0.555 nan 8.270 nan 0.000 0.445 40 V N 5.331 125.232 119.914 -0.022 0.000 2.540 40 V HA 0.554 4.675 4.120 0.002 0.000 0.302 40 V C -0.316 175.755 176.094 -0.039 0.000 1.035 40 V CA -0.708 61.574 62.300 -0.030 0.000 0.873 40 V CB 2.033 33.839 31.823 -0.028 0.000 0.992 40 V HN 0.632 nan 8.190 nan 0.000 0.428 41 I N 5.396 125.934 120.570 -0.053 0.000 2.418 41 I HA 0.499 4.670 4.170 0.002 0.000 0.287 41 I C -0.631 175.426 176.117 -0.100 0.000 1.008 41 I CA -0.343 60.916 61.300 -0.069 0.000 1.104 41 I CB 1.857 39.814 38.000 -0.072 0.000 1.264 41 I HN 0.419 nan 8.210 nan 0.000 0.438 42 I N 5.349 125.864 120.570 -0.092 0.000 2.359 42 I HA 0.339 4.510 4.170 0.002 0.000 0.294 42 I C -0.246 175.794 176.117 -0.128 0.000 0.987 42 I CA -0.152 61.082 61.300 -0.110 0.000 1.225 42 I CB 1.777 39.734 38.000 -0.072 0.000 1.366 42 I HN 0.488 nan 8.210 nan 0.000 0.466 43 T N 5.391 119.829 114.554 -0.193 0.000 2.864 43 T HA 0.268 4.619 4.350 0.002 0.000 0.299 43 T C -0.418 174.233 174.700 -0.081 0.000 1.011 43 T CA -0.663 61.335 62.100 -0.169 0.000 0.975 43 T CB 0.811 69.473 68.868 -0.344 0.000 0.962 43 T HN 0.467 nan 8.240 nan 0.000 0.448 44 E N 3.237 123.422 120.200 -0.025 0.000 2.331 44 E HA 0.434 4.785 4.350 0.002 0.000 0.272 44 E C -0.339 176.289 176.600 0.045 0.000 1.036 44 E CA -0.349 56.050 56.400 -0.002 0.000 0.864 44 E CB 1.048 30.744 29.700 -0.006 0.000 1.035 44 E HN 0.513 nan 8.360 nan 0.000 0.408 45 M N 1.738 121.360 119.600 0.036 0.000 2.364 45 M HA 0.434 4.915 4.480 0.002 0.000 0.334 45 M C -0.289 176.044 176.300 0.054 0.000 1.107 45 M CA -0.827 54.522 55.300 0.082 0.000 0.988 45 M CB 1.951 34.578 32.600 0.046 0.000 1.673 45 M HN 0.452 nan 8.290 nan 0.000 0.441 46 A N 2.539 125.383 122.820 0.040 0.000 2.445 46 A HA 0.248 4.569 4.320 0.002 0.000 0.242 46 A C 0.948 178.522 177.584 -0.017 0.000 1.075 46 A CA -0.382 51.598 52.037 -0.096 0.000 0.777 46 A CB 0.352 19.108 19.000 -0.407 0.000 1.013 46 A HN 0.978 nan 8.150 nan 0.000 0.493 47 K N 1.945 122.338 120.400 -0.011 0.000 2.218 47 K HA -0.148 4.173 4.320 0.002 0.000 0.205 47 K C 1.353 177.994 176.600 0.069 0.000 1.046 47 K CA 1.551 57.869 56.287 0.052 0.000 0.933 47 K CB -0.112 32.405 32.500 0.029 0.000 0.728 47 K HN 0.749 nan 8.250 nan 0.000 0.454 48 G N -0.175 108.624 108.800 -0.001 0.000 3.371 48 G HA2 -0.031 3.930 3.960 0.002 0.000 0.248 48 G HA3 -0.031 3.930 3.960 0.002 0.000 0.248 48 G C 0.418 175.434 174.900 0.193 0.000 1.161 48 G CA -0.239 44.888 45.100 0.044 0.000 0.796 48 G HN 0.425 nan 8.290 nan 0.000 0.539 49 H N -1.395 117.733 119.070 0.096 0.000 2.784 49 H HA 0.280 4.837 4.556 0.003 0.000 0.273 49 H C -0.938 174.501 175.328 0.186 0.000 1.112 49 H CA -0.571 55.539 56.048 0.102 0.000 1.162 49 H CB 0.929 30.740 29.762 0.082 0.000 1.586 49 H HN 0.226 nan 8.280 nan 0.000 0.548 50 F N 1.438 121.453 119.950 0.108 0.000 2.507 50 F HA 0.555 5.081 4.527 -0.001 0.000 0.328 50 F C -0.249 175.569 175.800 0.029 0.000 1.136 50 F CA -0.899 57.130 58.000 0.048 0.000 0.930 50 F CB 1.356 40.382 39.000 0.042 0.000 1.166 50 F HN -0.077 nan 8.300 nan 0.000 0.436 51 G N 6.186 114.738 108.800 -0.415 0.000 2.448 51 G HA2 0.680 4.640 3.960 0.002 0.000 0.324 51 G HA3 0.680 4.640 3.960 0.002 0.000 0.324 51 G C -1.624 172.902 174.900 -0.623 0.000 1.203 51 G CA -0.732 44.114 45.100 -0.424 0.000 0.954 51 G HN 0.621 nan 8.290 nan 0.000 0.480 52 I N 1.177 121.480 120.570 -0.444 0.000 2.468 52 I HA 0.429 4.600 4.170 0.002 0.000 0.285 52 I C 0.930 176.941 176.117 -0.176 0.000 1.039 52 I CA -0.272 60.827 61.300 -0.334 0.000 1.074 52 I CB 2.046 39.865 38.000 -0.303 0.000 1.228 52 I HN 0.905 nan 8.210 nan 0.000 0.436 53 G N 4.140 112.864 108.800 -0.126 0.000 2.198 53 G HA2 -0.152 3.808 3.960 0.002 0.000 0.260 53 G HA3 -0.152 3.808 3.960 0.002 0.000 0.260 53 G C 0.959 175.815 174.900 -0.074 0.000 1.025 53 G CA 0.512 45.563 45.100 -0.081 0.000 0.769 53 G HN 1.576 nan 8.290 nan 0.000 0.507 54 G N -1.776 106.971 108.800 -0.088 0.000 2.157 54 G HA2 -0.156 3.805 3.960 0.002 0.000 0.248 54 G HA3 -0.156 3.805 3.960 0.002 0.000 0.248 54 G C -0.053 174.806 174.900 -0.068 0.000 0.979 54 G CA 1.012 46.071 45.100 -0.068 0.000 0.650 54 G HN 1.133 nan 8.290 nan 0.000 0.529 55 E N -0.640 119.506 120.200 -0.090 0.000 2.317 55 E HA 0.585 4.936 4.350 0.002 0.000 0.270 55 E C 0.475 177.016 176.600 -0.099 0.000 0.885 55 E CA -1.074 55.282 56.400 -0.075 0.000 0.760 55 E CB 1.651 31.316 29.700 -0.058 0.000 1.227 55 E HN 0.185 nan 8.360 nan 0.000 0.434 56 L N 1.984 123.171 121.223 -0.060 0.000 2.559 56 L HA -0.057 4.284 4.340 0.002 0.000 0.282 56 L C 1.403 178.240 176.870 -0.054 0.000 1.232 56 L CA 0.165 54.978 54.840 -0.045 0.000 0.885 56 L CB 0.283 42.340 42.059 -0.002 0.000 1.131 56 L HN 0.821 nan 8.230 nan 0.000 0.498 57 A N 2.204 124.995 122.820 -0.048 0.000 2.019 57 A HA -0.158 4.163 4.320 0.002 0.000 0.219 57 A C 2.349 179.959 177.584 0.044 0.000 1.164 57 A CA 1.607 53.645 52.037 0.003 0.000 0.644 57 A CB -0.428 18.683 19.000 0.185 0.000 0.805 57 A HN 0.921 nan 8.150 nan 0.000 0.449 58 S N 0.384 116.110 115.700 0.044 0.000 2.356 58 S HA -0.168 4.303 4.470 0.002 0.000 0.223 58 S C 1.603 176.213 174.600 0.016 0.000 1.032 58 S CA 1.520 59.740 58.200 0.034 0.000 1.005 58 S CB -0.399 62.818 63.200 0.028 0.000 0.867 58 S HN 0.606 nan 8.310 nan 0.000 0.449 59 K N 0.527 120.930 120.400 0.005 0.000 2.444 59 K HA 0.385 4.706 4.320 0.002 0.000 0.193 59 K C -0.228 176.370 176.600 -0.004 0.000 1.024 59 K CA -0.096 56.191 56.287 -0.000 0.000 1.077 59 K CB 0.352 32.849 32.500 -0.005 0.000 0.833 59 K HN 0.222 nan 8.250 nan 0.000 0.517 60 V N 0.000 119.912 119.914 -0.004 0.000 2.409 60 V HA 0.000 4.121 4.120 0.002 0.000 0.244 60 V CA 0.000 62.296 62.300 -0.007 0.000 1.235 60 V CB 0.000 31.809 31.823 -0.023 0.000 1.184 60 V HN 0.000 nan 8.190 nan 0.000 0.556