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_E 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 1.129 121.696 120.570 -0.005 0.000 2.439 2 I HA 0.701 4.875 4.170 0.008 0.000 0.285 2 I C -0.245 175.867 176.117 -0.009 0.000 1.021 2 I CA -0.599 60.696 61.300 -0.008 0.000 1.091 2 I CB 2.018 40.014 38.000 -0.007 0.000 1.242 2 I HN 0.553 nan 8.210 nan 0.000 0.439 3 A N 5.958 128.769 122.820 -0.015 0.000 2.330 3 A HA 0.708 5.033 4.320 0.008 0.000 0.327 3 A C -0.786 176.778 177.584 -0.033 0.000 1.155 3 A CA -0.504 51.523 52.037 -0.017 0.000 0.803 3 A CB 1.562 20.552 19.000 -0.016 0.000 1.208 3 A HN 0.715 nan 8.150 nan 0.000 0.477 4 Q N 2.193 121.970 119.800 -0.038 0.000 2.325 4 Q HA 0.648 4.993 4.340 0.008 0.000 0.270 4 Q C -1.852 174.086 176.000 -0.102 0.000 1.020 4 Q CA -0.388 55.364 55.803 -0.086 0.000 0.785 4 Q CB 1.072 29.760 28.738 -0.084 0.000 1.259 4 Q HN 0.684 nan 8.270 nan 0.000 0.452 5 I N 3.246 123.728 120.570 -0.148 0.000 2.378 5 I HA 0.300 4.474 4.170 0.008 0.000 0.291 5 I C -0.802 175.186 176.117 -0.214 0.000 0.992 5 I CA -0.751 60.479 61.300 -0.116 0.000 1.154 5 I CB 1.555 39.514 38.000 -0.069 0.000 1.315 5 I HN 0.655 nan 8.210 nan 0.000 0.448 6 H N 6.558 125.582 119.070 -0.077 0.000 2.556 6 H HA 0.608 5.167 4.556 0.005 0.000 0.310 6 H C -0.413 174.816 175.328 -0.165 0.000 1.057 6 H CA -0.389 55.589 56.048 -0.117 0.000 1.264 6 H CB 0.887 30.563 29.762 -0.142 0.000 1.404 6 H HN 0.473 nan 8.280 nan 0.000 0.462 7 I N 0.207 120.742 120.570 -0.058 0.000 2.892 7 I HA 0.426 4.600 4.170 0.008 0.000 0.306 7 I C -0.857 175.202 176.117 -0.095 0.000 1.078 7 I CA -1.268 59.976 61.300 -0.092 0.000 1.032 7 I CB 1.982 39.946 38.000 -0.061 0.000 1.229 7 I HN 0.324 nan 8.210 nan 0.000 0.435 8 L N 3.145 124.309 121.223 -0.098 0.000 2.439 8 L HA 0.200 4.545 4.340 0.008 0.000 0.269 8 L C 0.882 177.738 176.870 -0.024 0.000 1.179 8 L CA -0.142 54.667 54.840 -0.052 0.000 0.828 8 L CB 0.700 42.752 42.059 -0.012 0.000 1.106 8 L HN 0.778 nan 8.230 nan 0.000 0.467 9 E N 1.870 122.063 120.200 -0.011 0.000 2.422 9 E HA 0.237 4.591 4.350 0.008 0.000 0.260 9 E C 0.624 177.220 176.600 -0.007 0.000 1.108 9 E CA 0.284 56.679 56.400 -0.009 0.000 0.943 9 E CB 0.776 30.471 29.700 -0.009 0.000 0.961 9 E HN 0.794 nan 8.360 nan 0.000 0.443 10 G N 1.644 110.439 108.800 -0.007 0.000 2.367 10 G HA2 -0.165 3.799 3.960 0.008 0.000 0.181 10 G HA3 -0.165 3.799 3.960 0.008 0.000 0.181 10 G C 0.063 174.960 174.900 -0.005 0.000 1.000 10 G CA -0.277 44.821 45.100 -0.005 0.000 0.693 10 G HN 0.456 nan 8.290 nan 0.000 0.480 11 R N 1.629 122.124 120.500 -0.008 0.000 2.500 11 R HA 0.677 5.021 4.340 0.008 0.000 0.275 11 R C 1.085 177.380 176.300 -0.009 0.000 1.051 11 R CA 0.407 56.502 56.100 -0.009 0.000 1.088 11 R CB 1.032 31.325 30.300 -0.012 0.000 1.063 11 R HN 0.478 nan 8.270 nan 0.000 0.511 12 S N -0.006 115.689 115.700 -0.007 0.000 2.645 12 S HA 0.135 4.609 4.470 0.008 0.000 0.266 12 S C 0.262 174.857 174.600 -0.009 0.000 1.258 12 S CA -0.630 57.566 58.200 -0.007 0.000 0.990 12 S CB 0.916 64.113 63.200 -0.006 0.000 0.967 12 S HN 0.488 nan 8.310 nan 0.000 0.556 13 D N 0.915 121.310 120.400 -0.008 0.000 2.144 13 D HA -0.052 4.593 4.640 0.008 0.000 0.199 13 D C 1.779 178.073 176.300 -0.009 0.000 0.984 13 D CA 1.463 55.458 54.000 -0.009 0.000 0.834 13 D CB -0.328 40.468 40.800 -0.008 0.000 0.955 13 D HN 0.705 nan 8.370 nan 0.000 0.465 14 E N 0.561 120.757 120.200 -0.008 0.000 2.031 14 E HA -0.159 4.196 4.350 0.008 0.000 0.193 14 E C 2.171 178.766 176.600 -0.008 0.000 0.994 14 E CA 0.942 57.338 56.400 -0.007 0.000 0.800 14 E CB -0.181 29.516 29.700 -0.006 0.000 0.752 14 E HN 0.370 nan 8.360 nan 0.000 0.447 15 Q N 0.379 120.174 119.800 -0.008 0.000 2.096 15 Q HA -0.177 4.167 4.340 0.008 0.000 0.204 15 Q C 2.029 178.021 176.000 -0.012 0.000 0.982 15 Q CA 1.416 57.214 55.803 -0.009 0.000 0.850 15 Q CB -0.153 28.580 28.738 -0.008 0.000 0.901 15 Q HN 0.208 nan 8.270 nan 0.000 0.422 16 K N 0.497 120.889 120.400 -0.014 0.000 2.148 16 K HA -0.127 4.197 4.320 0.008 0.000 0.204 16 K C 1.914 178.504 176.600 -0.017 0.000 1.050 16 K CA 0.723 57.000 56.287 -0.018 0.000 0.942 16 K CB -0.003 32.485 32.500 -0.020 0.000 0.724 16 K HN 0.244 nan 8.250 nan 0.000 0.446 17 E N 0.464 120.656 120.200 -0.014 0.000 2.150 17 E HA -0.117 4.238 4.350 0.008 0.000 0.193 17 E C 1.541 178.134 176.600 -0.011 0.000 0.985 17 E CA 1.087 57.480 56.400 -0.012 0.000 0.814 17 E CB 0.219 29.913 29.700 -0.010 0.000 0.752 17 E HN 0.209 nan 8.360 nan 0.000 0.466 18 T N 1.396 115.944 114.554 -0.010 0.000 2.812 18 T HA -0.123 4.231 4.350 0.008 0.000 0.264 18 T C 1.801 176.495 174.700 -0.010 0.000 1.042 18 T CA 0.699 62.793 62.100 -0.009 0.000 1.140 18 T CB -0.172 68.692 68.868 -0.008 0.000 0.870 18 T HN 0.093 nan 8.240 nan 0.000 0.445 19 L N 1.238 122.453 121.223 -0.013 0.000 2.012 19 L HA 0.007 4.352 4.340 0.008 0.000 0.210 19 L C 2.132 178.993 176.870 -0.016 0.000 1.073 19 L CA 1.626 56.457 54.840 -0.015 0.000 0.748 19 L CB -0.616 41.432 42.059 -0.019 0.000 0.891 19 L HN 0.254 nan 8.230 nan 0.000 0.431 20 I N -0.868 119.692 120.570 -0.018 0.000 2.286 20 I HA -0.288 3.886 4.170 0.008 0.000 0.248 20 I C 2.773 178.882 176.117 -0.014 0.000 1.115 20 I CA 1.313 62.602 61.300 -0.018 0.000 1.392 20 I CB -0.339 37.649 38.000 -0.019 0.000 1.065 20 I HN 0.328 nan 8.210 nan 0.000 0.418 21 R N 0.572 121.065 120.500 -0.012 0.000 2.062 21 R HA -0.120 4.225 4.340 0.008 0.000 0.226 21 R C 2.190 178.485 176.300 -0.008 0.000 1.125 21 R CA 1.060 57.155 56.100 -0.009 0.000 0.966 21 R CB 0.025 30.320 30.300 -0.008 0.000 0.861 21 R HN 0.264 nan 8.270 nan 0.000 0.433 22 E N 0.317 120.512 120.200 -0.008 0.000 2.051 22 E HA -0.152 4.203 4.350 0.008 0.000 0.192 22 E C 2.067 178.663 176.600 -0.007 0.000 0.991 22 E CA 1.153 57.549 56.400 -0.006 0.000 0.799 22 E CB -0.319 29.377 29.700 -0.006 0.000 0.748 22 E HN 0.145 nan 8.360 nan 0.000 0.449 23 V N 1.295 121.204 119.914 -0.009 0.000 2.427 23 V HA -0.200 3.924 4.120 0.008 0.000 0.248 23 V C 2.402 178.491 176.094 -0.008 0.000 1.051 23 V CA 1.685 63.979 62.300 -0.009 0.000 1.048 23 V CB -0.390 31.426 31.823 -0.012 0.000 0.666 23 V HN 0.182 nan 8.190 nan 0.000 0.456 24 S N -0.667 115.028 115.700 -0.009 0.000 2.382 24 S HA -0.169 4.305 4.470 0.008 0.000 0.228 24 S C 1.911 176.507 174.600 -0.006 0.000 1.027 24 S CA 1.245 59.440 58.200 -0.008 0.000 0.991 24 S CB -0.201 62.993 63.200 -0.009 0.000 0.823 24 S HN 0.660 nan 8.310 nan 0.000 0.469 25 E N 1.489 121.686 120.200 -0.006 0.000 2.046 25 E HA -0.047 4.307 4.350 0.008 0.000 0.190 25 E C 2.453 179.051 176.600 -0.003 0.000 0.982 25 E CA 1.023 57.420 56.400 -0.004 0.000 0.800 25 E CB -0.406 29.291 29.700 -0.004 0.000 0.756 25 E HN 0.489 nan 8.360 nan 0.000 0.449 26 A N 1.753 124.572 122.820 -0.003 0.000 1.908 26 A HA -0.190 4.135 4.320 0.008 0.000 0.218 26 A C 2.300 179.883 177.584 -0.002 0.000 1.181 26 A CA 1.291 53.326 52.037 -0.002 0.000 0.627 26 A CB -0.743 18.256 19.000 -0.002 0.000 0.818 26 A HN 0.140 nan 8.150 nan 0.000 0.445 27 I N -0.705 119.864 120.570 -0.003 0.000 2.179 27 I HA -0.223 3.951 4.170 0.008 0.000 0.242 27 I C 2.894 179.010 176.117 -0.002 0.000 1.088 27 I CA 1.578 62.877 61.300 -0.002 0.000 1.357 27 I CB -0.299 37.699 38.000 -0.004 0.000 1.051 27 I HN 0.462 nan 8.210 nan 0.000 0.409 28 S N 0.644 116.342 115.700 -0.003 0.000 2.370 28 S HA -0.240 4.234 4.470 0.008 0.000 0.226 28 S C 2.231 176.830 174.600 -0.002 0.000 1.033 28 S CA 1.480 59.679 58.200 -0.002 0.000 1.011 28 S CB -0.222 62.976 63.200 -0.003 0.000 0.852 28 S HN 0.287 nan 8.310 nan 0.000 0.457 29 R N 0.266 120.765 120.500 -0.002 0.000 2.061 29 R HA -0.002 4.342 4.340 0.008 0.000 0.230 29 R C 2.681 178.981 176.300 -0.000 0.000 1.140 29 R CA 1.806 57.905 56.100 -0.001 0.000 0.940 29 R CB -0.553 29.746 30.300 -0.001 0.000 0.839 29 R HN 0.442 nan 8.270 nan 0.000 0.429 30 S N 0.647 116.347 115.700 -0.000 0.000 2.383 30 S HA -0.106 4.368 4.470 0.008 0.000 0.229 30 S C 1.644 176.244 174.600 0.000 0.000 1.030 30 S CA 1.116 59.316 58.200 0.000 0.000 1.002 30 S CB -0.064 63.136 63.200 0.001 0.000 0.829 30 S HN 0.301 nan 8.310 nan 0.000 0.467 31 L N 0.671 121.894 121.223 0.000 0.000 2.640 31 L HA 0.229 4.573 4.340 0.008 0.000 0.230 31 L C 0.180 177.050 176.870 -0.000 0.000 1.123 31 L CA 0.044 54.884 54.840 0.000 0.000 0.900 31 L CB -0.220 41.839 42.059 -0.000 0.000 1.146 31 L HN 0.154 nan 8.230 nan 0.000 0.484 32 D N 1.390 121.790 120.400 -0.000 0.000 2.723 32 D HA -0.151 4.493 4.640 0.008 0.000 0.236 32 D C 0.174 176.473 176.300 -0.001 0.000 1.138 32 D CA 0.771 54.770 54.000 -0.001 0.000 0.676 32 D CB -0.146 40.654 40.800 -0.000 0.000 1.069 32 D HN 0.393 nan 8.370 nan 0.000 0.430 33 A N 0.902 123.722 122.820 -0.001 0.000 2.325 33 A HA 0.690 5.015 4.320 0.008 0.000 0.333 33 A C -2.260 175.323 177.584 -0.002 0.000 1.155 33 A CA -1.109 50.927 52.037 -0.001 0.000 0.814 33 A CB 1.208 20.207 19.000 -0.002 0.000 1.206 33 A HN 0.001 nan 8.150 nan 0.000 0.482 34 P HA 0.016 nan 4.420 nan 0.000 0.267 34 P C 0.860 178.158 177.300 -0.003 0.000 1.209 34 P CA -0.245 62.854 63.100 -0.002 0.000 0.763 34 P CB 0.656 32.355 31.700 -0.002 0.000 0.816 35 L N 4.923 126.144 121.223 -0.003 0.000 2.051 35 L HA -0.215 4.129 4.340 0.008 0.000 0.214 35 L C 2.308 179.176 176.870 -0.005 0.000 1.076 35 L CA 2.932 57.770 54.840 -0.004 0.000 0.758 35 L CB -1.819 40.238 42.059 -0.004 0.000 0.890 35 L HN 0.526 nan 8.230 nan 0.000 0.433 36 T N -3.930 110.622 114.554 -0.004 0.000 3.025 36 T HA -0.109 4.245 4.350 0.008 0.000 0.270 36 T C 1.760 176.457 174.700 -0.005 0.000 1.126 36 T CA 1.108 63.205 62.100 -0.004 0.000 1.105 36 T CB -0.755 68.111 68.868 -0.004 0.000 0.884 36 T HN 0.573 nan 8.240 nan 0.000 0.522 37 S N 0.067 115.764 115.700 -0.004 0.000 2.524 37 S HA 0.258 4.733 4.470 0.008 0.000 0.216 37 S C 0.550 175.147 174.600 -0.005 0.000 0.987 37 S CA -0.527 57.670 58.200 -0.004 0.000 0.909 37 S CB -0.327 62.871 63.200 -0.003 0.000 0.781 37 S HN 0.348 nan 8.310 nan 0.000 0.521 38 V N 2.396 122.307 119.914 -0.006 0.000 2.555 38 V HA 0.512 4.636 4.120 0.008 0.000 0.286 38 V C 0.142 176.231 176.094 -0.009 0.000 1.044 38 V CA -0.356 61.940 62.300 -0.007 0.000 1.026 38 V CB 0.677 32.496 31.823 -0.007 0.000 0.981 38 V HN 0.276 nan 8.190 nan 0.000 0.480 39 R N 2.936 123.429 120.500 -0.011 0.000 2.513 39 R HA 0.720 5.064 4.340 0.008 0.000 0.301 39 R C -1.356 174.933 176.300 -0.018 0.000 0.968 39 R CA -0.311 55.781 56.100 -0.014 0.000 0.872 39 R CB 2.036 32.328 30.300 -0.013 0.000 1.177 39 R HN 0.559 nan 8.270 nan 0.000 0.444 40 V N 5.245 125.146 119.914 -0.022 0.000 2.604 40 V HA 0.576 4.700 4.120 0.008 0.000 0.305 40 V C -0.257 175.814 176.094 -0.038 0.000 1.043 40 V CA -0.723 61.559 62.300 -0.030 0.000 0.888 40 V CB 2.054 33.860 31.823 -0.028 0.000 0.995 40 V HN 0.629 nan 8.190 nan 0.000 0.429 41 I N 5.120 125.658 120.570 -0.053 0.000 2.447 41 I HA 0.498 4.673 4.170 0.008 0.000 0.287 41 I C -0.685 175.373 176.117 -0.099 0.000 1.023 41 I CA -0.347 60.912 61.300 -0.068 0.000 1.083 41 I CB 1.961 39.917 38.000 -0.072 0.000 1.245 41 I HN 0.419 nan 8.210 nan 0.000 0.434 42 I N 5.207 125.722 120.570 -0.092 0.000 2.359 42 I HA 0.358 4.532 4.170 0.008 0.000 0.294 42 I C -0.261 175.776 176.117 -0.133 0.000 0.987 42 I CA -0.166 61.068 61.300 -0.110 0.000 1.225 42 I CB 1.804 39.761 38.000 -0.072 0.000 1.366 42 I HN 0.488 nan 8.210 nan 0.000 0.466 43 T N 5.309 119.744 114.554 -0.198 0.000 2.847 43 T HA 0.274 4.628 4.350 0.008 0.000 0.291 43 T C -0.458 174.188 174.700 -0.089 0.000 0.998 43 T CA -0.678 61.315 62.100 -0.178 0.000 0.967 43 T CB 0.939 69.586 68.868 -0.368 0.000 0.954 43 T HN 0.466 nan 8.240 nan 0.000 0.441 44 E N 3.231 123.414 120.200 -0.029 0.000 2.301 44 E HA 0.460 4.815 4.350 0.008 0.000 0.275 44 E C -0.362 176.265 176.600 0.044 0.000 1.030 44 E CA -0.400 55.998 56.400 -0.003 0.000 0.852 44 E CB 1.119 30.816 29.700 -0.006 0.000 1.060 44 E HN 0.510 nan 8.360 nan 0.000 0.401 45 M N 1.645 121.267 119.600 0.037 0.000 2.383 45 M HA 0.449 4.934 4.480 0.008 0.000 0.325 45 M C -0.314 176.022 176.300 0.060 0.000 1.092 45 M CA -0.861 54.491 55.300 0.086 0.000 0.961 45 M CB 1.970 34.599 32.600 0.048 0.000 1.672 45 M HN 0.455 nan 8.290 nan 0.000 0.438 46 A N 2.366 125.217 122.820 0.052 0.000 2.407 46 A HA 0.266 4.590 4.320 0.008 0.000 0.248 46 A C 0.931 178.502 177.584 -0.021 0.000 1.082 46 A CA -0.420 51.562 52.037 -0.092 0.000 0.785 46 A CB 0.361 19.114 19.000 -0.412 0.000 1.020 46 A HN 0.976 nan 8.150 nan 0.000 0.489 47 K N 1.960 122.351 120.400 -0.014 0.000 2.218 47 K HA -0.149 4.176 4.320 0.008 0.000 0.205 47 K C 1.365 178.000 176.600 0.059 0.000 1.046 47 K CA 1.553 57.868 56.287 0.048 0.000 0.933 47 K CB -0.110 32.406 32.500 0.025 0.000 0.728 47 K HN 0.751 nan 8.250 nan 0.000 0.454 48 G N -0.209 108.580 108.800 -0.018 0.000 3.284 48 G HA2 -0.036 3.929 3.960 0.008 0.000 0.236 48 G HA3 -0.036 3.929 3.960 0.008 0.000 0.236 48 G C 0.460 175.460 174.900 0.166 0.000 1.158 48 G CA -0.224 44.890 45.100 0.023 0.000 0.774 48 G HN 0.428 nan 8.290 nan 0.000 0.545 49 H N -1.480 117.648 119.070 0.096 0.000 2.784 49 H HA 0.284 4.842 4.556 0.002 0.000 0.273 49 H C -0.899 174.542 175.328 0.189 0.000 1.112 49 H CA -0.581 55.530 56.048 0.104 0.000 1.162 49 H CB 0.934 30.746 29.762 0.084 0.000 1.586 49 H HN 0.226 nan 8.280 nan 0.000 0.548 50 F N 1.458 121.472 119.950 0.107 0.000 2.507 50 F HA 0.559 5.091 4.527 0.008 0.000 0.328 50 F C -0.212 175.606 175.800 0.029 0.000 1.136 50 F CA -0.931 57.099 58.000 0.049 0.000 0.930 50 F CB 1.352 40.377 39.000 0.042 0.000 1.166 50 F HN -0.081 nan 8.300 nan 0.000 0.436 51 G N 6.122 114.670 108.800 -0.420 0.000 2.448 51 G HA2 0.684 4.648 3.960 0.008 0.000 0.324 51 G HA3 0.684 4.648 3.960 0.008 0.000 0.324 51 G C -1.631 172.888 174.900 -0.635 0.000 1.203 51 G CA -0.739 44.103 45.100 -0.428 0.000 0.954 51 G HN 0.623 nan 8.290 nan 0.000 0.480 52 I N 1.136 121.441 120.570 -0.442 0.000 2.468 52 I HA 0.423 4.597 4.170 0.008 0.000 0.285 52 I C 0.916 176.928 176.117 -0.175 0.000 1.039 52 I CA -0.257 60.844 61.300 -0.333 0.000 1.074 52 I CB 2.052 39.867 38.000 -0.308 0.000 1.228 52 I HN 0.911 nan 8.210 nan 0.000 0.436 53 G N 4.114 112.839 108.800 -0.125 0.000 2.179 53 G HA2 -0.155 3.810 3.960 0.008 0.000 0.257 53 G HA3 -0.155 3.810 3.960 0.008 0.000 0.257 53 G C 0.954 175.809 174.900 -0.074 0.000 1.010 53 G CA 0.500 45.552 45.100 -0.080 0.000 0.736 53 G HN 1.593 nan 8.290 nan 0.000 0.513 54 G N -1.764 106.983 108.800 -0.088 0.000 2.157 54 G HA2 -0.135 3.829 3.960 0.008 0.000 0.239 54 G HA3 -0.135 3.829 3.960 0.008 0.000 0.239 54 G C -0.095 174.764 174.900 -0.068 0.000 0.982 54 G CA 0.938 45.997 45.100 -0.068 0.000 0.650 54 G HN 1.138 nan 8.290 nan 0.000 0.527 55 E N -0.583 119.563 120.200 -0.091 0.000 2.317 55 E HA 0.572 4.926 4.350 0.008 0.000 0.270 55 E C 0.485 177.025 176.600 -0.101 0.000 0.885 55 E CA -1.067 55.288 56.400 -0.076 0.000 0.760 55 E CB 1.690 31.355 29.700 -0.059 0.000 1.227 55 E HN 0.190 nan 8.360 nan 0.000 0.434 56 L N 1.958 123.144 121.223 -0.062 0.000 2.543 56 L HA -0.064 4.281 4.340 0.008 0.000 0.285 56 L C 1.420 178.255 176.870 -0.059 0.000 1.236 56 L CA 0.186 54.997 54.840 -0.048 0.000 0.871 56 L CB 0.249 42.305 42.059 -0.006 0.000 1.121 56 L HN 0.821 nan 8.230 nan 0.000 0.501 57 A N 2.155 124.945 122.820 -0.050 0.000 2.015 57 A HA -0.157 4.167 4.320 0.008 0.000 0.219 57 A C 2.352 179.959 177.584 0.038 0.000 1.163 57 A CA 1.583 53.620 52.037 -0.001 0.000 0.646 57 A CB -0.459 18.647 19.000 0.176 0.000 0.806 57 A HN 0.925 nan 8.150 nan 0.000 0.448 58 S N 0.621 116.345 115.700 0.041 0.000 2.368 58 S HA -0.196 4.278 4.470 0.008 0.000 0.225 58 S C 1.590 176.198 174.600 0.014 0.000 1.030 58 S CA 1.564 59.782 58.200 0.030 0.000 0.999 58 S CB -0.442 62.772 63.200 0.023 0.000 0.844 58 S HN 0.639 nan 8.310 nan 0.000 0.459 59 K N 0.415 120.816 120.400 0.002 0.000 2.444 59 K HA 0.438 4.763 4.320 0.008 0.000 0.193 59 K C 0.076 176.671 176.600 -0.007 0.000 1.024 59 K CA -0.039 56.246 56.287 -0.003 0.000 1.077 59 K CB 0.317 32.812 32.500 -0.008 0.000 0.833 59 K HN 0.271 nan 8.250 nan 0.000 0.517 60 V N 0.000 119.909 119.914 -0.008 0.000 2.409 60 V HA 0.000 4.125 4.120 0.008 0.000 0.244 60 V CA 0.000 62.293 62.300 -0.011 0.000 1.235 60 V CB 0.000 31.804 31.823 -0.031 0.000 1.184 60 V HN 0.000 nan 8.190 nan 0.000 0.556