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_Q 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 0.000 177.297 177.300 -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 -0.002 0.000 0.726 2 I N 1.275 121.842 120.570 -0.005 0.000 2.410 2 I HA 0.700 4.870 4.170 0.000 0.000 0.286 2 I C -0.150 175.963 176.117 -0.008 0.000 1.009 2 I CA -0.606 60.690 61.300 -0.008 0.000 1.111 2 I CB 2.001 39.997 38.000 -0.007 0.000 1.262 2 I HN 0.547 nan 8.210 nan 0.000 0.443 3 A N 6.006 128.818 122.820 -0.014 0.000 2.330 3 A HA 0.674 4.994 4.320 0.000 0.000 0.327 3 A C -0.729 176.837 177.584 -0.031 0.000 1.155 3 A CA -0.497 51.530 52.037 -0.015 0.000 0.803 3 A CB 1.444 20.435 19.000 -0.014 0.000 1.208 3 A HN 0.717 nan 8.150 nan 0.000 0.477 4 Q N 2.317 122.097 119.800 -0.033 0.000 2.325 4 Q HA 0.645 4.985 4.340 0.000 0.000 0.270 4 Q C -1.790 174.156 176.000 -0.091 0.000 1.020 4 Q CA -0.372 55.383 55.803 -0.080 0.000 0.785 4 Q CB 0.996 29.688 28.738 -0.077 0.000 1.259 4 Q HN 0.690 nan 8.270 nan 0.000 0.452 5 I N 3.338 123.826 120.570 -0.136 0.000 2.378 5 I HA 0.292 4.462 4.170 0.000 0.000 0.291 5 I C -0.803 175.198 176.117 -0.193 0.000 0.992 5 I CA -0.756 60.483 61.300 -0.103 0.000 1.154 5 I CB 1.513 39.477 38.000 -0.061 0.000 1.315 5 I HN 0.652 nan 8.210 nan 0.000 0.448 6 H N 6.609 125.635 119.070 -0.074 0.000 2.594 6 H HA 0.610 5.166 4.556 0.000 0.000 0.304 6 H C -0.376 174.856 175.328 -0.160 0.000 1.068 6 H CA -0.365 55.615 56.048 -0.113 0.000 1.308 6 H CB 0.885 30.566 29.762 -0.135 0.000 1.409 6 H HN 0.481 nan 8.280 nan 0.000 0.460 7 I N 0.130 120.668 120.570 -0.053 0.000 2.934 7 I HA 0.430 4.600 4.170 0.000 0.000 0.306 7 I C -0.902 175.158 176.117 -0.095 0.000 1.110 7 I CA -1.281 59.965 61.300 -0.090 0.000 1.019 7 I CB 1.979 39.944 38.000 -0.059 0.000 1.227 7 I HN 0.323 nan 8.210 nan 0.000 0.434 8 L N 2.960 124.124 121.223 -0.098 0.000 2.417 8 L HA 0.228 4.568 4.340 0.000 0.000 0.268 8 L C 0.846 177.701 176.870 -0.025 0.000 1.158 8 L CA -0.202 54.605 54.840 -0.056 0.000 0.819 8 L CB 0.805 42.853 42.059 -0.019 0.000 1.112 8 L HN 0.782 nan 8.230 nan 0.000 0.458 9 E N 1.817 122.010 120.200 -0.011 0.000 2.422 9 E HA 0.227 4.577 4.350 0.000 0.000 0.260 9 E C 0.620 177.216 176.600 -0.007 0.000 1.108 9 E CA 0.284 56.678 56.400 -0.010 0.000 0.943 9 E CB 0.741 30.436 29.700 -0.009 0.000 0.961 9 E HN 0.793 nan 8.360 nan 0.000 0.443 10 G N 1.466 110.261 108.800 -0.008 0.000 2.296 10 G HA2 -0.169 3.791 3.960 0.000 0.000 0.188 10 G HA3 -0.169 3.791 3.960 0.000 0.000 0.188 10 G C 0.072 174.969 174.900 -0.006 0.000 1.000 10 G CA -0.228 44.869 45.100 -0.005 0.000 0.672 10 G HN 0.458 nan 8.290 nan 0.000 0.483 11 R N 1.609 122.104 120.500 -0.009 0.000 2.500 11 R HA 0.677 5.017 4.340 0.000 0.000 0.275 11 R C 1.098 177.393 176.300 -0.009 0.000 1.051 11 R CA 0.404 56.499 56.100 -0.009 0.000 1.088 11 R CB 1.026 31.318 30.300 -0.012 0.000 1.063 11 R HN 0.485 nan 8.270 nan 0.000 0.511 12 S N -0.005 115.691 115.700 -0.008 0.000 2.645 12 S HA 0.133 4.603 4.470 0.000 0.000 0.266 12 S C 0.254 174.849 174.600 -0.009 0.000 1.258 12 S CA -0.621 57.575 58.200 -0.007 0.000 0.990 12 S CB 0.900 64.097 63.200 -0.006 0.000 0.967 12 S HN 0.489 nan 8.310 nan 0.000 0.556 13 D N 0.846 121.241 120.400 -0.008 0.000 2.178 13 D HA -0.037 4.603 4.640 0.000 0.000 0.201 13 D C 1.755 178.049 176.300 -0.009 0.000 0.980 13 D CA 1.345 55.340 54.000 -0.009 0.000 0.842 13 D CB -0.296 40.499 40.800 -0.008 0.000 0.948 13 D HN 0.696 nan 8.370 nan 0.000 0.472 14 E N 0.517 120.713 120.200 -0.008 0.000 2.051 14 E HA -0.143 4.207 4.350 0.000 0.000 0.192 14 E C 2.161 178.756 176.600 -0.008 0.000 0.991 14 E CA 0.889 57.285 56.400 -0.007 0.000 0.799 14 E CB -0.154 29.542 29.700 -0.006 0.000 0.748 14 E HN 0.367 nan 8.360 nan 0.000 0.449 15 Q N 0.423 120.218 119.800 -0.008 0.000 2.096 15 Q HA -0.163 4.177 4.340 0.000 0.000 0.204 15 Q C 2.020 178.014 176.000 -0.012 0.000 0.982 15 Q CA 1.353 57.151 55.803 -0.009 0.000 0.850 15 Q CB -0.154 28.579 28.738 -0.008 0.000 0.901 15 Q HN 0.200 nan 8.270 nan 0.000 0.422 16 K N 0.563 120.955 120.400 -0.014 0.000 2.148 16 K HA -0.137 4.183 4.320 0.000 0.000 0.204 16 K C 1.913 178.503 176.600 -0.016 0.000 1.050 16 K CA 0.755 57.031 56.287 -0.017 0.000 0.942 16 K CB -0.003 32.485 32.500 -0.019 0.000 0.724 16 K HN 0.252 nan 8.250 nan 0.000 0.446 17 E N 0.410 120.602 120.200 -0.013 0.000 2.106 17 E HA -0.115 4.236 4.350 0.000 0.000 0.192 17 E C 1.559 178.153 176.600 -0.011 0.000 0.984 17 E CA 1.081 57.474 56.400 -0.012 0.000 0.806 17 E CB 0.225 29.919 29.700 -0.010 0.000 0.750 17 E HN 0.204 nan 8.360 nan 0.000 0.458 18 T N 1.414 115.962 114.554 -0.010 0.000 2.812 18 T HA -0.123 4.227 4.350 0.000 0.000 0.264 18 T C 1.796 176.490 174.700 -0.010 0.000 1.042 18 T CA 0.689 62.784 62.100 -0.009 0.000 1.140 18 T CB -0.171 68.693 68.868 -0.007 0.000 0.870 18 T HN 0.089 nan 8.240 nan 0.000 0.445 19 L N 1.284 122.499 121.223 -0.012 0.000 2.012 19 L HA -0.002 4.338 4.340 0.000 0.000 0.210 19 L C 2.132 178.993 176.870 -0.015 0.000 1.073 19 L CA 1.637 56.468 54.840 -0.014 0.000 0.748 19 L CB -0.632 41.416 42.059 -0.018 0.000 0.891 19 L HN 0.259 nan 8.230 nan 0.000 0.431 20 I N -0.885 119.675 120.570 -0.017 0.000 2.264 20 I HA -0.295 3.876 4.170 0.000 0.000 0.248 20 I C 2.778 178.887 176.117 -0.013 0.000 1.111 20 I CA 1.349 62.638 61.300 -0.017 0.000 1.382 20 I CB -0.361 37.627 38.000 -0.019 0.000 1.060 20 I HN 0.333 nan 8.210 nan 0.000 0.418 21 R N 0.632 121.126 120.500 -0.011 0.000 2.062 21 R HA -0.123 4.217 4.340 0.000 0.000 0.226 21 R C 2.222 178.517 176.300 -0.008 0.000 1.125 21 R CA 1.099 57.193 56.100 -0.009 0.000 0.966 21 R CB -0.006 30.289 30.300 -0.008 0.000 0.861 21 R HN 0.257 nan 8.270 nan 0.000 0.433 22 E N 0.337 120.532 120.200 -0.008 0.000 2.058 22 E HA -0.166 4.184 4.350 0.000 0.000 0.194 22 E C 2.060 178.656 176.600 -0.006 0.000 0.997 22 E CA 1.220 57.617 56.400 -0.006 0.000 0.801 22 E CB -0.328 29.369 29.700 -0.006 0.000 0.746 22 E HN 0.158 nan 8.360 nan 0.000 0.450 23 V N 1.218 121.128 119.914 -0.008 0.000 2.427 23 V HA -0.196 3.924 4.120 0.000 0.000 0.248 23 V C 2.405 178.494 176.094 -0.008 0.000 1.051 23 V CA 1.668 63.963 62.300 -0.008 0.000 1.048 23 V CB -0.364 31.452 31.823 -0.011 0.000 0.666 23 V HN 0.182 nan 8.190 nan 0.000 0.456 24 S N -0.664 115.031 115.700 -0.009 0.000 2.382 24 S HA -0.163 4.307 4.470 0.000 0.000 0.228 24 S C 1.906 176.503 174.600 -0.006 0.000 1.027 24 S CA 1.216 59.411 58.200 -0.008 0.000 0.991 24 S CB -0.193 63.002 63.200 -0.009 0.000 0.823 24 S HN 0.662 nan 8.310 nan 0.000 0.469 25 E N 1.493 121.690 120.200 -0.005 0.000 2.072 25 E HA -0.048 4.302 4.350 0.000 0.000 0.190 25 E C 2.435 179.033 176.600 -0.003 0.000 0.982 25 E CA 1.010 57.408 56.400 -0.004 0.000 0.803 25 E CB -0.378 29.320 29.700 -0.004 0.000 0.755 25 E HN 0.491 nan 8.360 nan 0.000 0.453 26 A N 1.762 124.580 122.820 -0.003 0.000 1.908 26 A HA -0.186 4.134 4.320 0.000 0.000 0.218 26 A C 2.288 179.871 177.584 -0.002 0.000 1.181 26 A CA 1.266 53.301 52.037 -0.002 0.000 0.627 26 A CB -0.718 18.281 19.000 -0.002 0.000 0.818 26 A HN 0.139 nan 8.150 nan 0.000 0.445 27 I N -0.747 119.821 120.570 -0.003 0.000 2.202 27 I HA -0.206 3.964 4.170 0.000 0.000 0.242 27 I C 2.882 178.998 176.117 -0.002 0.000 1.091 27 I CA 1.512 62.810 61.300 -0.002 0.000 1.368 27 I CB -0.263 37.735 38.000 -0.003 0.000 1.058 27 I HN 0.461 nan 8.210 nan 0.000 0.410 28 S N 0.698 116.396 115.700 -0.003 0.000 2.368 28 S HA -0.225 4.245 4.470 0.000 0.000 0.225 28 S C 2.233 176.832 174.600 -0.002 0.000 1.030 28 S CA 1.391 59.589 58.200 -0.002 0.000 0.999 28 S CB -0.197 63.002 63.200 -0.003 0.000 0.844 28 S HN 0.280 nan 8.310 nan 0.000 0.459 29 R N 0.344 120.844 120.500 -0.001 0.000 2.070 29 R HA -0.021 4.319 4.340 0.000 0.000 0.232 29 R C 2.665 178.965 176.300 -0.000 0.000 1.138 29 R CA 1.888 57.988 56.100 -0.001 0.000 0.936 29 R CB -0.578 29.721 30.300 -0.001 0.000 0.839 29 R HN 0.442 nan 8.270 nan 0.000 0.429 30 S N 0.560 116.260 115.700 -0.000 0.000 2.383 30 S HA -0.110 4.360 4.470 0.000 0.000 0.229 30 S C 1.614 176.214 174.600 0.001 0.000 1.030 30 S CA 1.119 59.319 58.200 0.000 0.000 1.002 30 S CB -0.053 63.147 63.200 0.001 0.000 0.829 30 S HN 0.304 nan 8.310 nan 0.000 0.467 31 L N 0.658 121.881 121.223 0.000 0.000 2.640 31 L HA 0.242 4.582 4.340 0.000 0.000 0.230 31 L C 0.137 177.006 176.870 -0.000 0.000 1.123 31 L CA 0.016 54.856 54.840 0.000 0.000 0.900 31 L CB -0.166 41.893 42.059 0.000 0.000 1.146 31 L HN 0.143 nan 8.230 nan 0.000 0.484 32 D N 1.514 121.914 120.400 -0.000 0.000 2.723 32 D HA -0.156 4.484 4.640 0.000 0.000 0.236 32 D C 0.177 176.476 176.300 -0.001 0.000 1.138 32 D CA 0.781 54.781 54.000 -0.000 0.000 0.676 32 D CB -0.124 40.676 40.800 -0.000 0.000 1.069 32 D HN 0.395 nan 8.370 nan 0.000 0.430 33 A N 0.898 123.717 122.820 -0.001 0.000 2.325 33 A HA 0.690 5.011 4.320 0.000 0.000 0.333 33 A C -2.263 175.320 177.584 -0.002 0.000 1.155 33 A CA -1.121 50.916 52.037 -0.001 0.000 0.814 33 A CB 1.226 20.225 19.000 -0.001 0.000 1.206 33 A HN -0.003 nan 8.150 nan 0.000 0.482 34 P HA 0.008 nan 4.420 nan 0.000 0.267 34 P C 0.866 178.165 177.300 -0.003 0.000 1.209 34 P CA -0.240 62.859 63.100 -0.002 0.000 0.763 34 P CB 0.618 32.317 31.700 -0.002 0.000 0.816 35 L N 4.850 126.071 121.223 -0.003 0.000 2.089 35 L HA -0.208 4.132 4.340 0.000 0.000 0.213 35 L C 2.284 179.151 176.870 -0.004 0.000 1.079 35 L CA 2.914 57.752 54.840 -0.004 0.000 0.758 35 L CB -1.826 40.231 42.059 -0.004 0.000 0.891 35 L HN 0.527 nan 8.230 nan 0.000 0.433 36 T N -3.948 110.604 114.554 -0.004 0.000 3.051 36 T HA -0.102 4.248 4.350 0.000 0.000 0.269 36 T C 1.757 176.454 174.700 -0.004 0.000 1.127 36 T CA 1.077 63.175 62.100 -0.004 0.000 1.107 36 T CB -0.750 68.116 68.868 -0.004 0.000 0.898 36 T HN 0.568 nan 8.240 nan 0.000 0.517 37 S N 0.120 115.817 115.700 -0.004 0.000 2.524 37 S HA 0.256 4.726 4.470 0.000 0.000 0.216 37 S C 0.568 175.165 174.600 -0.005 0.000 0.987 37 S CA -0.526 57.671 58.200 -0.004 0.000 0.909 37 S CB -0.360 62.839 63.200 -0.003 0.000 0.781 37 S HN 0.350 nan 8.310 nan 0.000 0.521 38 V N 2.400 122.311 119.914 -0.006 0.000 2.614 38 V HA 0.500 4.620 4.120 0.000 0.000 0.291 38 V C 0.181 176.270 176.094 -0.009 0.000 1.049 38 V CA -0.316 61.979 62.300 -0.007 0.000 1.038 38 V CB 0.634 32.453 31.823 -0.007 0.000 0.980 38 V HN 0.279 nan 8.190 nan 0.000 0.481 39 R N 2.864 123.358 120.500 -0.010 0.000 2.513 39 R HA 0.728 5.068 4.340 0.000 0.000 0.301 39 R C -1.398 174.892 176.300 -0.017 0.000 0.968 39 R CA -0.337 55.755 56.100 -0.013 0.000 0.872 39 R CB 2.062 32.355 30.300 -0.012 0.000 1.177 39 R HN 0.550 nan 8.270 nan 0.000 0.444 40 V N 5.322 125.223 119.914 -0.021 0.000 2.540 40 V HA 0.562 4.682 4.120 0.000 0.000 0.302 40 V C -0.315 175.756 176.094 -0.037 0.000 1.035 40 V CA -0.704 61.579 62.300 -0.028 0.000 0.873 40 V CB 2.024 33.831 31.823 -0.026 0.000 0.992 40 V HN 0.630 nan 8.190 nan 0.000 0.428 41 I N 5.377 125.916 120.570 -0.052 0.000 2.418 41 I HA 0.494 4.665 4.170 0.000 0.000 0.287 41 I C -0.604 175.454 176.117 -0.098 0.000 1.008 41 I CA -0.344 60.915 61.300 -0.067 0.000 1.104 41 I CB 1.859 39.815 38.000 -0.072 0.000 1.264 41 I HN 0.415 nan 8.210 nan 0.000 0.438 42 I N 5.339 125.855 120.570 -0.091 0.000 2.353 42 I HA 0.335 4.506 4.170 0.000 0.000 0.293 42 I C -0.219 175.819 176.117 -0.131 0.000 0.992 42 I CA -0.120 61.115 61.300 -0.108 0.000 1.268 42 I CB 1.721 39.678 38.000 -0.071 0.000 1.387 42 I HN 0.495 nan 8.210 nan 0.000 0.478 43 T N 5.405 119.841 114.554 -0.197 0.000 2.864 43 T HA 0.266 4.616 4.350 0.000 0.000 0.299 43 T C -0.445 174.198 174.700 -0.094 0.000 1.011 43 T CA -0.671 61.320 62.100 -0.183 0.000 0.975 43 T CB 0.899 69.540 68.868 -0.377 0.000 0.962 43 T HN 0.466 nan 8.240 nan 0.000 0.448 44 E N 3.257 123.438 120.200 -0.032 0.000 2.301 44 E HA 0.425 4.775 4.350 0.000 0.000 0.275 44 E C -0.352 176.274 176.600 0.043 0.000 1.030 44 E CA -0.348 56.049 56.400 -0.005 0.000 0.852 44 E CB 1.077 30.773 29.700 -0.007 0.000 1.060 44 E HN 0.507 nan 8.360 nan 0.000 0.401 45 M N 1.825 121.447 119.600 0.037 0.000 2.364 45 M HA 0.424 4.904 4.480 0.000 0.000 0.334 45 M C -0.254 176.083 176.300 0.062 0.000 1.107 45 M CA -0.819 54.533 55.300 0.086 0.000 0.988 45 M CB 1.928 34.556 32.600 0.047 0.000 1.673 45 M HN 0.461 nan 8.290 nan 0.000 0.441 46 A N 2.653 125.508 122.820 0.058 0.000 2.445 46 A HA 0.235 4.555 4.320 0.000 0.000 0.242 46 A C 0.964 178.542 177.584 -0.011 0.000 1.075 46 A CA -0.352 51.636 52.037 -0.083 0.000 0.777 46 A CB 0.352 19.116 19.000 -0.394 0.000 1.013 46 A HN 0.974 nan 8.150 nan 0.000 0.493 47 K N 1.994 122.390 120.400 -0.008 0.000 2.218 47 K HA -0.148 4.172 4.320 0.000 0.000 0.205 47 K C 1.345 177.986 176.600 0.069 0.000 1.046 47 K CA 1.555 57.874 56.287 0.054 0.000 0.933 47 K CB -0.111 32.407 32.500 0.029 0.000 0.728 47 K HN 0.750 nan 8.250 nan 0.000 0.454 48 G N -0.201 108.597 108.800 -0.004 0.000 3.371 48 G HA2 -0.025 3.936 3.960 0.000 0.000 0.248 48 G HA3 -0.025 3.936 3.960 0.000 0.000 0.248 48 G C 0.428 175.436 174.900 0.179 0.000 1.161 48 G CA -0.247 44.875 45.100 0.036 0.000 0.796 48 G HN 0.422 nan 8.290 nan 0.000 0.539 49 H N -1.447 117.681 119.070 0.098 0.000 2.893 49 H HA 0.274 4.830 4.556 0.000 0.000 0.270 49 H C -0.853 174.589 175.328 0.190 0.000 1.095 49 H CA -0.570 55.541 56.048 0.105 0.000 1.186 49 H CB 0.962 30.776 29.762 0.085 0.000 1.562 49 H HN 0.234 nan 8.280 nan 0.000 0.536 50 F N 1.522 121.539 119.950 0.111 0.000 2.507 50 F HA 0.552 5.079 4.527 -0.000 0.000 0.328 50 F C -0.142 175.676 175.800 0.030 0.000 1.136 50 F CA -0.940 57.090 58.000 0.051 0.000 0.930 50 F CB 1.286 40.312 39.000 0.043 0.000 1.166 50 F HN -0.087 nan 8.300 nan 0.000 0.436 51 G N 6.300 114.854 108.800 -0.409 0.000 2.420 51 G HA2 0.672 4.632 3.960 0.000 0.000 0.331 51 G HA3 0.672 4.632 3.960 0.000 0.000 0.331 51 G C -1.575 172.949 174.900 -0.626 0.000 1.168 51 G CA -0.711 44.136 45.100 -0.423 0.000 0.936 51 G HN 0.626 nan 8.290 nan 0.000 0.479 52 I N 1.207 121.508 120.570 -0.448 0.000 2.468 52 I HA 0.425 4.595 4.170 0.000 0.000 0.285 52 I C 0.907 176.917 176.117 -0.179 0.000 1.039 52 I CA -0.284 60.813 61.300 -0.339 0.000 1.074 52 I CB 2.056 39.871 38.000 -0.308 0.000 1.228 52 I HN 0.900 nan 8.210 nan 0.000 0.436 53 G N 4.126 112.849 108.800 -0.127 0.000 2.198 53 G HA2 -0.148 3.813 3.960 0.000 0.000 0.260 53 G HA3 -0.148 3.813 3.960 0.000 0.000 0.260 53 G C 0.958 175.813 174.900 -0.075 0.000 1.025 53 G CA 0.497 45.548 45.100 -0.081 0.000 0.769 53 G HN 1.585 nan 8.290 nan 0.000 0.507 54 G N -1.759 106.988 108.800 -0.089 0.000 2.157 54 G HA2 -0.156 3.804 3.960 0.000 0.000 0.248 54 G HA3 -0.156 3.804 3.960 0.000 0.000 0.248 54 G C -0.060 174.799 174.900 -0.068 0.000 0.979 54 G CA 1.023 46.081 45.100 -0.069 0.000 0.650 54 G HN 1.151 nan 8.290 nan 0.000 0.529 55 E N -0.664 119.481 120.200 -0.091 0.000 2.317 55 E HA 0.562 4.912 4.350 0.000 0.000 0.270 55 E C 0.480 177.019 176.600 -0.100 0.000 0.885 55 E CA -1.088 55.266 56.400 -0.076 0.000 0.760 55 E CB 1.625 31.290 29.700 -0.058 0.000 1.227 55 E HN 0.189 nan 8.360 nan 0.000 0.434 56 L N 2.147 123.333 121.223 -0.061 0.000 2.578 56 L HA -0.082 4.258 4.340 0.000 0.000 0.279 56 L C 1.479 178.315 176.870 -0.057 0.000 1.227 56 L CA 0.153 54.965 54.840 -0.046 0.000 0.900 56 L CB 0.219 42.276 42.059 -0.003 0.000 1.144 56 L HN 0.832 nan 8.230 nan 0.000 0.496 57 A N 2.488 125.273 122.820 -0.059 0.000 2.024 57 A HA -0.190 4.130 4.320 0.000 0.000 0.220 57 A C 2.358 179.966 177.584 0.040 0.000 1.164 57 A CA 1.835 53.869 52.037 -0.006 0.000 0.643 57 A CB -0.464 18.652 19.000 0.194 0.000 0.806 57 A HN 0.930 nan 8.150 nan 0.000 0.451 58 S N 0.468 116.193 115.700 0.041 0.000 2.368 58 S HA -0.164 4.306 4.470 0.000 0.000 0.224 58 S C 1.547 176.156 174.600 0.015 0.000 1.029 58 S CA 1.402 59.621 58.200 0.033 0.000 0.988 58 S CB -0.403 62.814 63.200 0.027 0.000 0.838 58 S HN 0.666 nan 8.310 nan 0.000 0.462 59 K N 0.222 120.624 120.400 0.003 0.000 2.458 59 K HA 0.389 4.709 4.320 0.000 0.000 0.194 59 K C 0.790 177.386 176.600 -0.007 0.000 1.024 59 K CA 0.253 56.538 56.287 -0.003 0.000 1.108 59 K CB 0.553 33.048 32.500 -0.008 0.000 0.846 59 K HN 0.309 nan 8.250 nan 0.000 0.518 60 V N 0.327 120.236 119.914 -0.008 0.000 3.432 60 V HA 0.195 4.315 4.120 0.000 0.000 0.290 60 V C -0.652 175.442 176.094 -0.001 0.000 1.591 60 V CA -0.207 62.086 62.300 -0.011 0.000 1.069 60 V CB 0.322 32.129 31.823 -0.028 0.000 0.892 60 V HN 0.153 nan 8.190 nan 0.000 0.436 61 R N -0.146 120.361 120.500 0.012 0.000 2.817 61 R HA 0.548 4.888 4.340 0.000 0.000 0.268 61 R C -0.438 175.879 176.300 0.029 0.000 1.027 61 R CA -0.954 55.161 56.100 0.024 0.000 0.928 61 R CB 1.276 31.600 30.300 0.040 0.000 1.228 61 R HN 0.007 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 56.116 56.100 0.027 0.000 0.000 62 R CB 0.000 30.316 30.300 0.026 0.000 0.000 62 R HN 0.000 nan 8.270 nan 0.000 0.000