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_G 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 0.000 177.300 177.300 0.000 0.000 1.155 1 P CA 0.000 63.101 63.100 0.001 0.000 0.800 1 P CB 0.000 31.701 31.700 0.001 0.000 0.726 2 I N 1.120 121.691 120.570 0.002 0.000 2.439 2 I HA 0.689 4.859 4.170 0.000 0.000 0.285 2 I C -0.243 175.876 176.117 0.003 0.000 1.021 2 I CA -0.600 60.701 61.300 0.001 0.000 1.091 2 I CB 2.016 40.017 38.000 0.001 0.000 1.242 2 I HN 0.555 nan 8.210 nan 0.000 0.439 3 A N 5.944 128.764 122.820 -0.000 0.000 2.330 3 A HA 0.686 5.006 4.320 0.000 0.000 0.327 3 A C -0.725 176.857 177.584 -0.003 0.000 1.155 3 A CA -0.490 51.549 52.037 0.002 0.000 0.803 3 A CB 1.450 20.450 19.000 0.001 0.000 1.208 3 A HN 0.717 nan 8.150 nan 0.000 0.477 4 Q N 2.398 122.203 119.800 0.008 0.000 2.327 4 Q HA 0.632 4.972 4.340 0.000 0.000 0.270 4 Q C -1.800 174.207 176.000 0.011 0.000 1.022 4 Q CA -0.360 55.438 55.803 -0.008 0.000 0.773 4 Q CB 0.956 29.701 28.738 0.012 0.000 1.251 4 Q HN 0.690 nan 8.270 nan 0.000 0.457 5 I N 3.564 124.111 120.570 -0.039 0.000 2.354 5 I HA 0.299 4.469 4.170 0.000 0.000 0.292 5 I C -0.265 175.800 176.117 -0.086 0.000 0.989 5 I CA -0.692 60.598 61.300 -0.016 0.000 1.188 5 I CB 1.330 39.316 38.000 -0.023 0.000 1.342 5 I HN 0.541 nan 8.210 nan 0.000 0.457 6 H N 7.453 126.477 119.070 -0.076 0.000 2.594 6 H HA 0.544 5.100 4.556 0.000 0.000 0.304 6 H C -0.445 174.785 175.328 -0.163 0.000 1.068 6 H CA -0.348 55.630 56.048 -0.116 0.000 1.308 6 H CB 1.450 31.128 29.762 -0.140 0.000 1.409 6 H HN 0.536 nan 8.280 nan 0.000 0.460 7 I N 0.330 120.854 120.570 -0.078 0.000 3.002 7 I HA 0.415 4.585 4.170 0.000 0.000 0.310 7 I C -0.718 175.332 176.117 -0.111 0.000 1.087 7 I CA -1.243 59.996 61.300 -0.103 0.000 1.017 7 I CB 2.177 40.138 38.000 -0.065 0.000 1.226 7 I HN 0.279 nan 8.210 nan 0.000 0.443 8 L N 2.884 124.044 121.223 -0.105 0.000 2.417 8 L HA 0.227 4.567 4.340 0.000 0.000 0.268 8 L C 0.829 177.680 176.870 -0.032 0.000 1.158 8 L CA -0.216 54.588 54.840 -0.061 0.000 0.819 8 L CB 0.827 42.874 42.059 -0.019 0.000 1.112 8 L HN 0.779 nan 8.230 nan 0.000 0.458 9 E N 1.937 122.125 120.200 -0.019 0.000 2.422 9 E HA 0.221 4.571 4.350 0.000 0.000 0.260 9 E C 0.621 177.214 176.600 -0.012 0.000 1.108 9 E CA 0.313 56.703 56.400 -0.017 0.000 0.943 9 E CB 0.734 30.425 29.700 -0.016 0.000 0.961 9 E HN 0.797 nan 8.360 nan 0.000 0.443 10 G N 1.615 110.408 108.800 -0.012 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 0.058 174.953 174.900 -0.008 0.000 1.000 10 G CA -0.282 44.813 45.100 -0.008 0.000 0.693 10 G HN 0.453 nan 8.290 nan 0.000 0.480 11 R N 1.656 122.149 120.500 -0.012 0.000 2.500 11 R HA 0.676 5.016 4.340 0.000 0.000 0.275 11 R C 1.107 177.400 176.300 -0.011 0.000 1.051 11 R CA 0.416 56.509 56.100 -0.011 0.000 1.088 11 R CB 1.059 31.350 30.300 -0.014 0.000 1.063 11 R HN 0.483 nan 8.270 nan 0.000 0.511 12 S N -0.038 115.656 115.700 -0.009 0.000 2.645 12 S HA 0.131 4.601 4.470 0.000 0.000 0.266 12 S C 0.280 174.874 174.600 -0.010 0.000 1.258 12 S CA -0.584 57.611 58.200 -0.009 0.000 0.990 12 S CB 0.854 64.050 63.200 -0.007 0.000 0.967 12 S HN 0.491 nan 8.310 nan 0.000 0.556 13 D N 0.765 121.159 120.400 -0.010 0.000 2.178 13 D HA -0.025 4.615 4.640 0.000 0.000 0.201 13 D C 1.791 178.085 176.300 -0.010 0.000 0.980 13 D CA 1.321 55.315 54.000 -0.011 0.000 0.842 13 D CB -0.322 40.472 40.800 -0.009 0.000 0.948 13 D HN 0.686 nan 8.370 nan 0.000 0.472 14 E N 0.557 120.752 120.200 -0.008 0.000 2.051 14 E HA -0.150 4.200 4.350 0.000 0.000 0.192 14 E C 2.154 178.749 176.600 -0.008 0.000 0.991 14 E CA 0.917 57.312 56.400 -0.007 0.000 0.799 14 E CB -0.173 29.523 29.700 -0.006 0.000 0.748 14 E HN 0.371 nan 8.360 nan 0.000 0.449 15 Q N 0.377 120.172 119.800 -0.008 0.000 2.096 15 Q HA -0.156 4.184 4.340 0.000 0.000 0.204 15 Q C 2.007 178.000 176.000 -0.011 0.000 0.982 15 Q CA 1.326 57.124 55.803 -0.009 0.000 0.850 15 Q CB -0.134 28.599 28.738 -0.009 0.000 0.901 15 Q HN 0.202 nan 8.270 nan 0.000 0.422 16 K N 0.564 120.956 120.400 -0.014 0.000 2.148 16 K HA -0.130 4.190 4.320 0.000 0.000 0.204 16 K C 1.923 178.514 176.600 -0.015 0.000 1.050 16 K CA 0.744 57.021 56.287 -0.017 0.000 0.942 16 K CB -0.004 32.484 32.500 -0.020 0.000 0.724 16 K HN 0.240 nan 8.250 nan 0.000 0.446 17 E N 0.459 120.652 120.200 -0.013 0.000 2.106 17 E HA -0.126 4.224 4.350 0.000 0.000 0.192 17 E C 1.608 178.202 176.600 -0.010 0.000 0.984 17 E CA 1.143 57.536 56.400 -0.011 0.000 0.806 17 E CB 0.199 29.893 29.700 -0.009 0.000 0.750 17 E HN 0.214 nan 8.360 nan 0.000 0.458 18 T N 1.418 115.967 114.554 -0.009 0.000 2.812 18 T HA -0.132 4.218 4.350 0.000 0.000 0.264 18 T C 1.813 176.508 174.700 -0.008 0.000 1.042 18 T CA 0.765 62.861 62.100 -0.007 0.000 1.140 18 T CB -0.203 68.661 68.868 -0.006 0.000 0.870 18 T HN 0.091 nan 8.240 nan 0.000 0.445 19 L N 1.238 122.455 121.223 -0.010 0.000 2.012 19 L HA -0.018 4.322 4.340 0.000 0.000 0.210 19 L C 2.145 179.008 176.870 -0.011 0.000 1.073 19 L CA 1.651 56.484 54.840 -0.011 0.000 0.748 19 L CB -0.620 41.431 42.059 -0.015 0.000 0.891 19 L HN 0.264 nan 8.230 nan 0.000 0.431 20 I N -0.920 119.642 120.570 -0.013 0.000 2.286 20 I HA -0.288 3.882 4.170 0.000 0.000 0.248 20 I C 2.767 178.878 176.117 -0.010 0.000 1.115 20 I CA 1.300 62.592 61.300 -0.013 0.000 1.392 20 I CB -0.351 37.640 38.000 -0.015 0.000 1.065 20 I HN 0.329 nan 8.210 nan 0.000 0.418 21 R N 0.611 121.107 120.500 -0.008 0.000 2.062 21 R HA -0.118 4.222 4.340 0.000 0.000 0.226 21 R C 2.193 178.490 176.300 -0.005 0.000 1.125 21 R CA 1.062 57.158 56.100 -0.006 0.000 0.966 21 R CB 0.020 30.317 30.300 -0.006 0.000 0.861 21 R HN 0.265 nan 8.270 nan 0.000 0.433 22 E N 0.315 120.512 120.200 -0.005 0.000 2.058 22 E HA -0.154 4.196 4.350 0.000 0.000 0.194 22 E C 2.058 178.656 176.600 -0.003 0.000 0.997 22 E CA 1.158 57.556 56.400 -0.004 0.000 0.801 22 E CB -0.280 29.418 29.700 -0.003 0.000 0.746 22 E HN 0.150 nan 8.360 nan 0.000 0.450 23 V N 1.237 121.148 119.914 -0.004 0.000 2.427 23 V HA -0.196 3.924 4.120 0.000 0.000 0.248 23 V C 2.414 178.506 176.094 -0.003 0.000 1.051 23 V CA 1.622 63.920 62.300 -0.004 0.000 1.048 23 V CB -0.353 31.467 31.823 -0.005 0.000 0.666 23 V HN 0.182 nan 8.190 nan 0.000 0.456 24 S N -0.652 115.045 115.700 -0.004 0.000 2.382 24 S HA -0.172 4.298 4.470 0.000 0.000 0.228 24 S C 1.918 176.516 174.600 -0.003 0.000 1.027 24 S CA 1.307 59.504 58.200 -0.004 0.000 0.991 24 S CB -0.196 63.001 63.200 -0.005 0.000 0.823 24 S HN 0.663 nan 8.310 nan 0.000 0.469 25 E N 1.477 121.676 120.200 -0.003 0.000 2.047 25 E HA -0.065 4.285 4.350 0.000 0.000 0.191 25 E C 2.447 179.046 176.600 -0.001 0.000 0.987 25 E CA 1.044 57.443 56.400 -0.002 0.000 0.799 25 E CB -0.415 29.284 29.700 -0.002 0.000 0.752 25 E HN 0.490 nan 8.360 nan 0.000 0.449 26 A N 1.736 124.556 122.820 -0.001 0.000 1.917 26 A HA -0.196 4.124 4.320 0.000 0.000 0.219 26 A C 2.292 179.876 177.584 0.001 0.000 1.182 26 A CA 1.314 53.351 52.037 0.000 0.000 0.633 26 A CB -0.741 18.259 19.000 0.001 0.000 0.819 26 A HN 0.147 nan 8.150 nan 0.000 0.448 27 I N -0.753 119.817 120.570 0.000 0.000 2.202 27 I HA -0.212 3.958 4.170 0.000 0.000 0.242 27 I C 2.891 179.008 176.117 0.000 0.000 1.091 27 I CA 1.544 62.844 61.300 0.001 0.000 1.368 27 I CB -0.266 37.734 38.000 0.000 0.000 1.058 27 I HN 0.466 nan 8.210 nan 0.000 0.410 28 S N 0.658 116.358 115.700 -0.000 0.000 2.368 28 S HA -0.228 4.242 4.470 0.000 0.000 0.225 28 S C 2.230 176.830 174.600 0.000 0.000 1.030 28 S CA 1.406 59.606 58.200 -0.000 0.000 0.999 28 S CB -0.205 62.994 63.200 -0.001 0.000 0.844 28 S HN 0.285 nan 8.310 nan 0.000 0.459 29 R N 0.292 120.792 120.500 0.000 0.000 2.061 29 R HA -0.002 4.338 4.340 0.000 0.000 0.230 29 R C 2.682 178.982 176.300 0.001 0.000 1.140 29 R CA 1.798 57.899 56.100 0.000 0.000 0.940 29 R CB -0.551 29.749 30.300 0.000 0.000 0.839 29 R HN 0.438 nan 8.270 nan 0.000 0.429 30 S N 0.646 116.347 115.700 0.001 0.000 2.370 30 S HA -0.108 4.362 4.470 0.000 0.000 0.226 30 S C 1.629 176.230 174.600 0.002 0.000 1.033 30 S CA 1.133 59.333 58.200 0.002 0.000 1.011 30 S CB -0.064 63.137 63.200 0.002 0.000 0.852 30 S HN 0.299 nan 8.310 nan 0.000 0.457 31 L N 0.718 121.942 121.223 0.001 0.000 2.640 31 L HA 0.235 4.575 4.340 0.000 0.000 0.230 31 L C 0.176 177.047 176.870 0.001 0.000 1.123 31 L CA 0.025 54.866 54.840 0.001 0.000 0.900 31 L CB -0.225 41.834 42.059 0.001 0.000 1.146 31 L HN 0.153 nan 8.230 nan 0.000 0.484 32 D N 1.453 121.853 120.400 0.001 0.000 2.723 32 D HA -0.156 4.484 4.640 0.000 0.000 0.236 32 D C 0.195 176.495 176.300 0.000 0.000 1.138 32 D CA 0.785 54.785 54.000 0.000 0.000 0.676 32 D CB -0.133 40.668 40.800 0.001 0.000 1.069 32 D HN 0.399 nan 8.370 nan 0.000 0.430 33 A N 0.926 123.746 122.820 0.000 0.000 2.325 33 A HA 0.676 4.996 4.320 0.000 0.000 0.333 33 A C -2.231 175.353 177.584 -0.000 0.000 1.155 33 A CA -1.113 50.924 52.037 0.000 0.000 0.814 33 A CB 1.178 20.178 19.000 0.000 0.000 1.206 33 A HN 0.002 nan 8.150 nan 0.000 0.482 34 P HA -0.002 nan 4.420 nan 0.000 0.263 34 P C 0.862 178.162 177.300 -0.001 0.000 1.195 34 P CA -0.225 62.875 63.100 -0.001 0.000 0.762 34 P CB 0.627 32.326 31.700 -0.001 0.000 0.799 35 L N 4.935 126.157 121.223 -0.001 0.000 2.051 35 L HA -0.210 4.130 4.340 0.000 0.000 0.214 35 L C 2.309 179.178 176.870 -0.002 0.000 1.076 35 L CA 2.923 57.762 54.840 -0.002 0.000 0.758 35 L CB -1.820 40.238 42.059 -0.002 0.000 0.890 35 L HN 0.527 nan 8.230 nan 0.000 0.433 36 T N -3.925 110.628 114.554 -0.002 0.000 3.077 36 T HA -0.102 4.248 4.350 0.000 0.000 0.269 36 T C 1.741 176.440 174.700 -0.002 0.000 1.146 36 T CA 1.076 63.174 62.100 -0.002 0.000 1.091 36 T CB -0.746 68.120 68.868 -0.002 0.000 0.892 36 T HN 0.571 nan 8.240 nan 0.000 0.533 37 S N 0.055 115.754 115.700 -0.002 0.000 2.524 37 S HA 0.260 4.730 4.470 0.000 0.000 0.216 37 S C 0.549 175.148 174.600 -0.002 0.000 0.987 37 S CA -0.521 57.677 58.200 -0.002 0.000 0.909 37 S CB -0.317 62.882 63.200 -0.001 0.000 0.781 37 S HN 0.345 nan 8.310 nan 0.000 0.521 38 V N 2.517 122.429 119.914 -0.003 0.000 2.555 38 V HA 0.488 4.608 4.120 0.000 0.000 0.286 38 V C 0.166 176.257 176.094 -0.004 0.000 1.044 38 V CA -0.291 62.007 62.300 -0.003 0.000 1.026 38 V CB 0.548 32.369 31.823 -0.003 0.000 0.981 38 V HN 0.277 nan 8.190 nan 0.000 0.480 39 R N 3.039 123.536 120.500 -0.005 0.000 2.480 39 R HA 0.722 5.062 4.340 0.000 0.000 0.306 39 R C -1.341 174.954 176.300 -0.009 0.000 0.958 39 R CA -0.335 55.761 56.100 -0.007 0.000 0.861 39 R CB 2.040 32.336 30.300 -0.006 0.000 1.171 39 R HN 0.553 nan 8.270 nan 0.000 0.445 40 V N 5.346 125.253 119.914 -0.012 0.000 2.540 40 V HA 0.558 4.678 4.120 0.000 0.000 0.302 40 V C -0.280 175.799 176.094 -0.025 0.000 1.035 40 V CA -0.702 61.587 62.300 -0.017 0.000 0.873 40 V CB 1.984 33.797 31.823 -0.016 0.000 0.992 40 V HN 0.631 nan 8.190 nan 0.000 0.428 41 I N 5.380 125.929 120.570 -0.034 0.000 2.436 41 I HA 0.504 4.674 4.170 0.000 0.000 0.289 41 I C -0.634 175.438 176.117 -0.075 0.000 1.010 41 I CA -0.368 60.903 61.300 -0.050 0.000 1.098 41 I CB 1.927 39.897 38.000 -0.051 0.000 1.266 41 I HN 0.417 nan 8.210 nan 0.000 0.434 42 I N 5.216 125.739 120.570 -0.079 0.000 2.359 42 I HA 0.352 4.522 4.170 0.000 0.000 0.294 42 I C -0.278 175.756 176.117 -0.139 0.000 0.987 42 I CA -0.173 61.066 61.300 -0.101 0.000 1.225 42 I CB 1.831 39.790 38.000 -0.069 0.000 1.366 42 I HN 0.490 nan 8.210 nan 0.000 0.466 43 T N 5.334 119.756 114.554 -0.221 0.000 2.864 43 T HA 0.265 4.615 4.350 0.000 0.000 0.299 43 T C -0.436 174.152 174.700 -0.188 0.000 1.011 43 T CA -0.659 61.286 62.100 -0.259 0.000 0.975 43 T CB 0.891 69.442 68.868 -0.529 0.000 0.962 43 T HN 0.466 nan 8.240 nan 0.000 0.448 44 E N 3.238 123.381 120.200 -0.094 0.000 2.331 44 E HA 0.430 4.780 4.350 0.000 0.000 0.272 44 E C -0.332 176.264 176.600 -0.006 0.000 1.036 44 E CA -0.344 56.026 56.400 -0.051 0.000 0.864 44 E CB 1.047 30.727 29.700 -0.033 0.000 1.035 44 E HN 0.510 nan 8.360 nan 0.000 0.408 45 M N 1.747 121.348 119.600 0.003 0.000 2.364 45 M HA 0.435 4.915 4.480 0.000 0.000 0.334 45 M C -0.273 176.058 176.300 0.053 0.000 1.107 45 M CA -0.837 54.504 55.300 0.067 0.000 0.988 45 M CB 1.938 34.563 32.600 0.041 0.000 1.673 45 M HN 0.451 nan 8.290 nan 0.000 0.441 46 A N 2.546 125.398 122.820 0.054 0.000 2.407 46 A HA 0.249 4.569 4.320 0.000 0.000 0.248 46 A C 0.958 178.534 177.584 -0.013 0.000 1.082 46 A CA -0.374 51.610 52.037 -0.089 0.000 0.785 46 A CB 0.364 19.113 19.000 -0.418 0.000 1.020 46 A HN 0.975 nan 8.150 nan 0.000 0.489 47 K N 1.928 122.321 120.400 -0.012 0.000 2.211 47 K HA -0.146 4.174 4.320 0.000 0.000 0.204 47 K C 1.354 177.996 176.600 0.070 0.000 1.047 47 K CA 1.565 57.884 56.287 0.052 0.000 0.935 47 K CB -0.113 32.404 32.500 0.028 0.000 0.728 47 K HN 0.751 nan 8.250 nan 0.000 0.452 48 G N -0.176 108.622 108.800 -0.003 0.000 3.371 48 G HA2 -0.026 3.934 3.960 0.000 0.000 0.248 48 G HA3 -0.026 3.934 3.960 0.000 0.000 0.248 48 G C 0.415 175.427 174.900 0.188 0.000 1.161 48 G CA -0.244 44.881 45.100 0.043 0.000 0.796 48 G HN 0.423 nan 8.290 nan 0.000 0.539 49 H N -1.408 117.727 119.070 0.108 0.000 2.784 49 H HA 0.276 4.832 4.556 0.000 0.000 0.273 49 H C -0.887 174.567 175.328 0.211 0.000 1.112 49 H CA -0.561 55.558 56.048 0.119 0.000 1.162 49 H CB 0.946 30.765 29.762 0.096 0.000 1.586 49 H HN 0.230 nan 8.280 nan 0.000 0.548 50 F N 1.503 121.528 119.950 0.126 0.000 2.499 50 F HA 0.546 5.073 4.527 -0.000 0.000 0.333 50 F C -0.177 175.649 175.800 0.042 0.000 1.138 50 F CA -0.936 57.105 58.000 0.068 0.000 0.945 50 F CB 1.270 40.306 39.000 0.060 0.000 1.181 50 F HN -0.083 nan 8.300 nan 0.000 0.435 51 G N 6.242 114.821 108.800 -0.368 0.000 2.420 51 G HA2 0.669 4.629 3.960 0.000 0.000 0.331 51 G HA3 0.669 4.629 3.960 0.000 0.000 0.331 51 G C -1.549 172.987 174.900 -0.607 0.000 1.168 51 G CA -0.710 44.151 45.100 -0.397 0.000 0.936 51 G HN 0.615 nan 8.290 nan 0.000 0.479 52 I N 1.301 121.608 120.570 -0.438 0.000 2.468 52 I HA 0.418 4.588 4.170 0.000 0.000 0.285 52 I C 0.898 176.911 176.117 -0.174 0.000 1.039 52 I CA -0.291 60.809 61.300 -0.333 0.000 1.074 52 I CB 1.992 39.807 38.000 -0.308 0.000 1.228 52 I HN 0.899 nan 8.210 nan 0.000 0.436 53 G N 4.154 112.879 108.800 -0.125 0.000 2.198 53 G HA2 -0.141 3.819 3.960 0.000 0.000 0.260 53 G HA3 -0.141 3.819 3.960 0.000 0.000 0.260 53 G C 0.955 175.811 174.900 -0.073 0.000 1.025 53 G CA 0.485 45.537 45.100 -0.080 0.000 0.769 53 G HN 1.552 nan 8.290 nan 0.000 0.507 54 G N -1.760 106.990 108.800 -0.085 0.000 2.159 54 G HA2 -0.169 3.791 3.960 0.000 0.000 0.256 54 G HA3 -0.169 3.791 3.960 0.000 0.000 0.256 54 G C -0.041 174.821 174.900 -0.064 0.000 0.977 54 G CA 1.040 46.101 45.100 -0.064 0.000 0.652 54 G HN 1.156 nan 8.290 nan 0.000 0.531 55 E N -0.591 119.558 120.200 -0.086 0.000 2.293 55 E HA 0.571 4.921 4.350 0.000 0.000 0.270 55 E C 0.535 177.077 176.600 -0.095 0.000 0.879 55 E CA -1.069 55.288 56.400 -0.072 0.000 0.756 55 E CB 1.651 31.317 29.700 -0.056 0.000 1.208 55 E HN 0.196 nan 8.360 nan 0.000 0.428 56 L N 1.971 123.160 121.223 -0.056 0.000 2.543 56 L HA -0.077 4.263 4.340 0.000 0.000 0.285 56 L C 1.419 178.258 176.870 -0.051 0.000 1.236 56 L CA 0.192 55.008 54.840 -0.040 0.000 0.871 56 L CB 0.230 42.291 42.059 0.002 0.000 1.121 56 L HN 0.821 nan 8.230 nan 0.000 0.501 57 A N 2.172 124.970 122.820 -0.037 0.000 1.969 57 A HA -0.158 4.162 4.320 0.000 0.000 0.218 57 A C 2.353 179.964 177.584 0.046 0.000 1.169 57 A CA 1.554 53.598 52.037 0.012 0.000 0.635 57 A CB -0.529 18.589 19.000 0.197 0.000 0.810 57 A HN 0.930 nan 8.150 nan 0.000 0.445 58 S N 0.856 116.587 115.700 0.052 0.000 2.374 58 S HA -0.239 4.231 4.470 0.000 0.000 0.227 58 S C 1.546 176.158 174.600 0.019 0.000 1.037 58 S CA 1.687 59.909 58.200 0.037 0.000 1.024 58 S CB -0.550 62.667 63.200 0.029 0.000 0.861 58 S HN 0.657 nan 8.310 nan 0.000 0.456 59 K N 0.560 120.965 120.400 0.008 0.000 2.551 59 K HA 0.420 4.740 4.320 0.000 0.000 0.192 59 K C 0.115 176.715 176.600 -0.001 0.000 1.027 59 K CA -0.001 56.287 56.287 0.002 0.000 1.059 59 K CB 0.076 32.573 32.500 -0.005 0.000 0.831 59 K HN 0.285 nan 8.250 nan 0.000 0.508 60 V N 0.000 119.916 119.914 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 62.301 62.300 0.002 0.000 1.235 60 V CB 0.000 31.816 31.823 -0.011 0.000 1.184 60 V HN 0.000 nan 8.190 nan 0.000 0.556