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_A 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 1.174 121.741 120.570 -0.005 0.000 2.439 2 I HA 0.696 4.860 4.170 -0.011 0.000 0.285 2 I C -0.218 175.894 176.117 -0.010 0.000 1.021 2 I CA -0.596 60.699 61.300 -0.009 0.000 1.091 2 I CB 2.007 40.003 38.000 -0.008 0.000 1.242 2 I HN 0.563 nan 8.210 nan 0.000 0.439 3 A N 5.998 128.809 122.820 -0.015 0.000 2.330 3 A HA 0.682 4.995 4.320 -0.011 0.000 0.327 3 A C -0.757 176.807 177.584 -0.034 0.000 1.155 3 A CA -0.499 51.527 52.037 -0.018 0.000 0.803 3 A CB 1.485 20.475 19.000 -0.017 0.000 1.208 3 A HN 0.714 nan 8.150 nan 0.000 0.477 4 Q N 2.337 122.114 119.800 -0.039 0.000 2.327 4 Q HA 0.636 4.969 4.340 -0.011 0.000 0.270 4 Q C -1.795 174.142 176.000 -0.104 0.000 1.022 4 Q CA -0.373 55.378 55.803 -0.087 0.000 0.773 4 Q CB 0.967 29.653 28.738 -0.086 0.000 1.251 4 Q HN 0.687 nan 8.270 nan 0.000 0.457 5 I N 3.233 123.716 120.570 -0.145 0.000 2.404 5 I HA 0.299 4.462 4.170 -0.011 0.000 0.293 5 I C -0.767 175.225 176.117 -0.209 0.000 0.992 5 I CA -0.736 60.496 61.300 -0.113 0.000 1.149 5 I CB 1.520 39.480 38.000 -0.066 0.000 1.315 5 I HN 0.645 nan 8.210 nan 0.000 0.446 6 H N 6.472 125.496 119.070 -0.077 0.000 2.556 6 H HA 0.624 5.175 4.556 -0.007 0.000 0.310 6 H C -0.420 174.809 175.328 -0.164 0.000 1.057 6 H CA -0.416 55.563 56.048 -0.116 0.000 1.264 6 H CB 0.944 30.622 29.762 -0.140 0.000 1.404 6 H HN 0.476 nan 8.280 nan 0.000 0.462 7 I N 0.107 120.645 120.570 -0.052 0.000 2.892 7 I HA 0.430 4.594 4.170 -0.011 0.000 0.306 7 I C -0.880 175.179 176.117 -0.096 0.000 1.078 7 I CA -1.280 59.965 61.300 -0.091 0.000 1.032 7 I CB 1.990 39.954 38.000 -0.060 0.000 1.229 7 I HN 0.322 nan 8.210 nan 0.000 0.435 8 L N 2.921 124.085 121.223 -0.099 0.000 2.417 8 L HA 0.222 4.555 4.340 -0.011 0.000 0.268 8 L C 0.834 177.689 176.870 -0.026 0.000 1.158 8 L CA -0.184 54.622 54.840 -0.055 0.000 0.819 8 L CB 0.810 42.859 42.059 -0.017 0.000 1.112 8 L HN 0.784 nan 8.230 nan 0.000 0.458 9 E N 1.922 122.115 120.200 -0.013 0.000 2.422 9 E HA 0.229 4.572 4.350 -0.011 0.000 0.260 9 E C 0.610 177.205 176.600 -0.008 0.000 1.108 9 E CA 0.310 56.703 56.400 -0.011 0.000 0.943 9 E CB 0.765 30.458 29.700 -0.011 0.000 0.961 9 E HN 0.796 nan 8.360 nan 0.000 0.443 10 G N 1.749 110.544 108.800 -0.009 0.000 2.367 10 G HA2 -0.165 3.788 3.960 -0.011 0.000 0.181 10 G HA3 -0.165 3.788 3.960 -0.011 0.000 0.181 10 G C 0.051 174.947 174.900 -0.006 0.000 1.000 10 G CA -0.275 44.821 45.100 -0.006 0.000 0.693 10 G HN 0.460 nan 8.290 nan 0.000 0.480 11 R N 1.625 122.119 120.500 -0.009 0.000 2.500 11 R HA 0.675 5.008 4.340 -0.011 0.000 0.275 11 R C 1.078 177.372 176.300 -0.009 0.000 1.051 11 R CA 0.411 56.505 56.100 -0.009 0.000 1.088 11 R CB 1.049 31.342 30.300 -0.012 0.000 1.063 11 R HN 0.476 nan 8.270 nan 0.000 0.511 12 S N 0.032 115.727 115.700 -0.008 0.000 2.645 12 S HA 0.130 4.593 4.470 -0.011 0.000 0.266 12 S C 0.251 174.846 174.600 -0.009 0.000 1.258 12 S CA -0.627 57.568 58.200 -0.007 0.000 0.990 12 S CB 0.915 64.112 63.200 -0.006 0.000 0.967 12 S HN 0.490 nan 8.310 nan 0.000 0.556 13 D N 0.899 121.294 120.400 -0.008 0.000 2.178 13 D HA -0.045 4.588 4.640 -0.011 0.000 0.201 13 D C 1.754 178.048 176.300 -0.009 0.000 0.980 13 D CA 1.394 55.388 54.000 -0.009 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 0.528 120.724 120.200 -0.008 0.000 2.031 14 E HA -0.143 4.200 4.350 -0.011 0.000 0.193 14 E C 2.159 178.754 176.600 -0.008 0.000 0.994 14 E CA 0.887 57.283 56.400 -0.007 0.000 0.800 14 E CB -0.168 29.529 29.700 -0.006 0.000 0.752 14 E HN 0.363 nan 8.360 nan 0.000 0.447 15 Q N 0.387 120.182 119.800 -0.008 0.000 2.096 15 Q HA -0.170 4.163 4.340 -0.011 0.000 0.204 15 Q C 1.997 177.990 176.000 -0.012 0.000 0.982 15 Q CA 1.365 57.163 55.803 -0.009 0.000 0.850 15 Q CB -0.140 28.593 28.738 -0.009 0.000 0.901 15 Q HN 0.203 nan 8.270 nan 0.000 0.422 16 K N 0.478 120.870 120.400 -0.014 0.000 2.217 16 K HA -0.122 4.191 4.320 -0.011 0.000 0.202 16 K C 1.882 178.472 176.600 -0.017 0.000 1.051 16 K CA 0.693 56.970 56.287 -0.018 0.000 0.952 16 K CB 0.021 32.509 32.500 -0.020 0.000 0.736 16 K HN 0.243 nan 8.250 nan 0.000 0.453 17 E N 0.429 120.621 120.200 -0.013 0.000 2.152 17 E HA -0.105 4.238 4.350 -0.011 0.000 0.192 17 E C 1.516 178.109 176.600 -0.011 0.000 0.983 17 E CA 1.032 57.424 56.400 -0.012 0.000 0.818 17 E CB 0.244 29.938 29.700 -0.010 0.000 0.758 17 E HN 0.206 nan 8.360 nan 0.000 0.467 18 T N 1.468 116.016 114.554 -0.010 0.000 2.812 18 T HA -0.126 4.217 4.350 -0.011 0.000 0.264 18 T C 1.812 176.506 174.700 -0.010 0.000 1.042 18 T CA 0.707 62.801 62.100 -0.009 0.000 1.140 18 T CB -0.203 68.660 68.868 -0.008 0.000 0.870 18 T HN 0.088 nan 8.240 nan 0.000 0.445 19 L N 1.301 122.516 121.223 -0.013 0.000 2.013 19 L HA -0.031 4.303 4.340 -0.011 0.000 0.212 19 L C 2.147 179.008 176.870 -0.016 0.000 1.073 19 L CA 1.652 56.483 54.840 -0.015 0.000 0.753 19 L CB -0.662 41.386 42.059 -0.019 0.000 0.890 19 L HN 0.264 nan 8.230 nan 0.000 0.432 20 I N -0.937 119.623 120.570 -0.017 0.000 2.264 20 I HA -0.294 3.869 4.170 -0.011 0.000 0.248 20 I C 2.777 178.885 176.117 -0.014 0.000 1.111 20 I CA 1.344 62.633 61.300 -0.018 0.000 1.382 20 I CB -0.342 37.646 38.000 -0.019 0.000 1.060 20 I HN 0.329 nan 8.210 nan 0.000 0.418 21 R N 0.576 121.069 120.500 -0.012 0.000 2.062 21 R HA -0.122 4.211 4.340 -0.011 0.000 0.226 21 R C 2.205 178.500 176.300 -0.008 0.000 1.125 21 R CA 1.073 57.167 56.100 -0.009 0.000 0.966 21 R CB 0.013 30.308 30.300 -0.008 0.000 0.861 21 R HN 0.259 nan 8.270 nan 0.000 0.433 22 E N 0.323 120.518 120.200 -0.008 0.000 2.058 22 E HA -0.160 4.184 4.350 -0.011 0.000 0.194 22 E C 2.066 178.662 176.600 -0.007 0.000 0.997 22 E CA 1.179 57.575 56.400 -0.007 0.000 0.801 22 E CB -0.331 29.366 29.700 -0.006 0.000 0.746 22 E HN 0.150 nan 8.360 nan 0.000 0.450 23 V N 1.234 121.143 119.914 -0.009 0.000 2.427 23 V HA -0.201 3.912 4.120 -0.011 0.000 0.248 23 V C 2.413 178.502 176.094 -0.008 0.000 1.051 23 V CA 1.703 63.998 62.300 -0.009 0.000 1.048 23 V CB -0.391 31.425 31.823 -0.012 0.000 0.666 23 V HN 0.184 nan 8.190 nan 0.000 0.456 24 S N -0.700 114.994 115.700 -0.009 0.000 2.382 24 S HA -0.170 4.293 4.470 -0.011 0.000 0.228 24 S C 1.912 176.508 174.600 -0.006 0.000 1.027 24 S CA 1.241 59.435 58.200 -0.008 0.000 0.991 24 S CB -0.200 62.994 63.200 -0.009 0.000 0.823 24 S HN 0.653 nan 8.310 nan 0.000 0.469 25 E N 1.443 121.640 120.200 -0.006 0.000 2.046 25 E HA -0.035 4.308 4.350 -0.011 0.000 0.190 25 E C 2.455 179.053 176.600 -0.003 0.000 0.982 25 E CA 0.998 57.396 56.400 -0.004 0.000 0.800 25 E CB -0.418 29.280 29.700 -0.004 0.000 0.756 25 E HN 0.485 nan 8.360 nan 0.000 0.449 26 A N 1.766 124.584 122.820 -0.003 0.000 1.917 26 A HA -0.194 4.119 4.320 -0.011 0.000 0.219 26 A C 2.300 179.883 177.584 -0.002 0.000 1.182 26 A CA 1.320 53.355 52.037 -0.002 0.000 0.633 26 A CB -0.748 18.250 19.000 -0.002 0.000 0.819 26 A HN 0.144 nan 8.150 nan 0.000 0.448 27 I N -0.751 119.817 120.570 -0.003 0.000 2.202 27 I HA -0.216 3.947 4.170 -0.011 0.000 0.242 27 I C 2.892 179.007 176.117 -0.002 0.000 1.091 27 I CA 1.549 62.848 61.300 -0.003 0.000 1.368 27 I CB -0.302 37.696 38.000 -0.004 0.000 1.058 27 I HN 0.464 nan 8.210 nan 0.000 0.410 28 S N 0.701 116.399 115.700 -0.003 0.000 2.370 28 S HA -0.240 4.224 4.470 -0.011 0.000 0.226 28 S C 2.236 176.835 174.600 -0.002 0.000 1.033 28 S CA 1.455 59.653 58.200 -0.003 0.000 1.011 28 S CB -0.227 62.971 63.200 -0.003 0.000 0.852 28 S HN 0.282 nan 8.310 nan 0.000 0.457 29 R N 0.305 120.804 120.500 -0.002 0.000 2.070 29 R HA -0.032 4.301 4.340 -0.011 0.000 0.232 29 R C 2.676 178.976 176.300 -0.001 0.000 1.138 29 R CA 1.903 58.002 56.100 -0.001 0.000 0.936 29 R CB -0.617 29.682 30.300 -0.001 0.000 0.839 29 R HN 0.454 nan 8.270 nan 0.000 0.429 30 S N 0.647 116.347 115.700 -0.000 0.000 2.374 30 S HA -0.121 4.342 4.470 -0.011 0.000 0.227 30 S C 1.654 176.254 174.600 0.000 0.000 1.037 30 S CA 1.177 59.377 58.200 0.000 0.000 1.024 30 S CB -0.083 63.117 63.200 0.001 0.000 0.861 30 S HN 0.308 nan 8.310 nan 0.000 0.456 31 L N 0.716 121.939 121.223 -0.000 0.000 2.640 31 L HA 0.230 4.563 4.340 -0.011 0.000 0.230 31 L C 0.151 177.021 176.870 -0.000 0.000 1.123 31 L CA 0.023 54.863 54.840 0.000 0.000 0.900 31 L CB -0.216 41.843 42.059 -0.000 0.000 1.146 31 L HN 0.155 nan 8.230 nan 0.000 0.484 32 D N 1.508 121.907 120.400 -0.000 0.000 2.723 32 D HA -0.155 4.478 4.640 -0.011 0.000 0.236 32 D C 0.166 176.466 176.300 -0.001 0.000 1.138 32 D CA 0.778 54.778 54.000 -0.001 0.000 0.676 32 D CB -0.130 40.669 40.800 -0.000 0.000 1.069 32 D HN 0.395 nan 8.370 nan 0.000 0.430 33 A N 0.920 123.740 122.820 -0.001 0.000 2.325 33 A HA 0.696 5.009 4.320 -0.011 0.000 0.333 33 A C -2.262 175.321 177.584 -0.002 0.000 1.155 33 A CA -1.121 50.916 52.037 -0.002 0.000 0.814 33 A CB 1.230 20.229 19.000 -0.002 0.000 1.206 33 A HN -0.001 nan 8.150 nan 0.000 0.482 34 P HA 0.015 nan 4.420 nan 0.000 0.267 34 P C 0.852 178.150 177.300 -0.003 0.000 1.205 34 P CA -0.252 62.847 63.100 -0.002 0.000 0.765 34 P CB 0.628 32.327 31.700 -0.002 0.000 0.828 35 L N 4.751 125.972 121.223 -0.003 0.000 2.051 35 L HA -0.197 4.136 4.340 -0.011 0.000 0.214 35 L C 2.281 179.148 176.870 -0.005 0.000 1.076 35 L CA 2.883 57.721 54.840 -0.004 0.000 0.758 35 L CB -1.820 40.237 42.059 -0.004 0.000 0.890 35 L HN 0.528 nan 8.230 nan 0.000 0.433 36 T N -3.868 110.683 114.554 -0.004 0.000 3.077 36 T HA -0.105 4.238 4.350 -0.011 0.000 0.269 36 T C 1.745 176.442 174.700 -0.005 0.000 1.146 36 T CA 1.079 63.176 62.100 -0.004 0.000 1.091 36 T CB -0.754 68.111 68.868 -0.004 0.000 0.892 36 T HN 0.566 nan 8.240 nan 0.000 0.533 37 S N 0.030 115.728 115.700 -0.004 0.000 2.524 37 S HA 0.262 4.725 4.470 -0.011 0.000 0.216 37 S C 0.528 175.125 174.600 -0.005 0.000 0.987 37 S CA -0.531 57.667 58.200 -0.004 0.000 0.909 37 S CB -0.293 62.905 63.200 -0.003 0.000 0.781 37 S HN 0.343 nan 8.310 nan 0.000 0.521 38 V N 2.488 122.399 119.914 -0.006 0.000 2.555 38 V HA 0.505 4.618 4.120 -0.011 0.000 0.286 38 V C 0.136 176.224 176.094 -0.009 0.000 1.044 38 V CA -0.351 61.944 62.300 -0.007 0.000 1.026 38 V CB 0.601 32.419 31.823 -0.007 0.000 0.981 38 V HN 0.271 nan 8.190 nan 0.000 0.480 39 R N 3.090 123.584 120.500 -0.011 0.000 2.480 39 R HA 0.722 5.055 4.340 -0.011 0.000 0.306 39 R C -1.296 174.993 176.300 -0.018 0.000 0.958 39 R CA -0.311 55.781 56.100 -0.014 0.000 0.861 39 R CB 2.015 32.307 30.300 -0.013 0.000 1.171 39 R HN 0.560 nan 8.270 nan 0.000 0.445 40 V N 5.301 125.202 119.914 -0.022 0.000 2.604 40 V HA 0.566 4.680 4.120 -0.011 0.000 0.305 40 V C -0.287 175.784 176.094 -0.038 0.000 1.043 40 V CA -0.714 61.568 62.300 -0.030 0.000 0.888 40 V CB 2.052 33.859 31.823 -0.028 0.000 0.995 40 V HN 0.633 nan 8.190 nan 0.000 0.429 41 I N 5.242 125.780 120.570 -0.053 0.000 2.447 41 I HA 0.490 4.653 4.170 -0.011 0.000 0.287 41 I C -0.661 175.396 176.117 -0.100 0.000 1.023 41 I CA -0.316 60.943 61.300 -0.069 0.000 1.083 41 I CB 1.893 39.850 38.000 -0.073 0.000 1.245 41 I HN 0.419 nan 8.210 nan 0.000 0.434 42 I N 5.300 125.815 120.570 -0.091 0.000 2.385 42 I HA 0.362 4.525 4.170 -0.011 0.000 0.294 42 I C -0.229 175.811 176.117 -0.128 0.000 0.988 42 I CA -0.128 61.107 61.300 -0.108 0.000 1.265 42 I CB 1.751 39.709 38.000 -0.071 0.000 1.388 42 I HN 0.484 nan 8.210 nan 0.000 0.480 43 T N 5.237 119.679 114.554 -0.187 0.000 2.906 43 T HA 0.259 4.602 4.350 -0.011 0.000 0.302 43 T C -0.502 174.148 174.700 -0.083 0.000 1.002 43 T CA -0.674 61.325 62.100 -0.169 0.000 0.988 43 T CB 0.898 69.555 68.868 -0.353 0.000 0.972 43 T HN 0.468 nan 8.240 nan 0.000 0.447 44 E N 3.280 123.465 120.200 -0.025 0.000 2.301 44 E HA 0.449 4.792 4.350 -0.011 0.000 0.275 44 E C -0.350 176.276 176.600 0.043 0.000 1.030 44 E CA -0.372 56.027 56.400 -0.002 0.000 0.852 44 E CB 1.117 30.813 29.700 -0.007 0.000 1.060 44 E HN 0.507 nan 8.360 nan 0.000 0.401 45 M N 1.725 121.345 119.600 0.034 0.000 2.364 45 M HA 0.435 4.908 4.480 -0.011 0.000 0.334 45 M C -0.276 176.053 176.300 0.049 0.000 1.107 45 M CA -0.833 54.514 55.300 0.077 0.000 0.988 45 M CB 1.944 34.570 32.600 0.043 0.000 1.673 45 M HN 0.457 nan 8.290 nan 0.000 0.441 46 A N 2.442 125.281 122.820 0.032 0.000 2.407 46 A HA 0.253 4.566 4.320 -0.011 0.000 0.248 46 A C 0.944 178.515 177.584 -0.021 0.000 1.082 46 A CA -0.408 51.569 52.037 -0.100 0.000 0.785 46 A CB 0.350 19.102 19.000 -0.414 0.000 1.020 46 A HN 0.975 nan 8.150 nan 0.000 0.489 47 K N 2.043 122.436 120.400 -0.012 0.000 2.218 47 K HA -0.156 4.157 4.320 -0.011 0.000 0.205 47 K C 1.341 177.981 176.600 0.066 0.000 1.046 47 K CA 1.585 57.903 56.287 0.050 0.000 0.933 47 K CB -0.104 32.412 32.500 0.027 0.000 0.728 47 K HN 0.752 nan 8.250 nan 0.000 0.454 48 G N -0.236 108.564 108.800 -0.000 0.000 3.371 48 G HA2 -0.022 3.932 3.960 -0.011 0.000 0.248 48 G HA3 -0.022 3.932 3.960 -0.011 0.000 0.248 48 G C 0.404 175.417 174.900 0.187 0.000 1.161 48 G CA -0.259 44.868 45.100 0.045 0.000 0.796 48 G HN 0.422 nan 8.290 nan 0.000 0.539 49 H N -1.331 117.796 119.070 0.096 0.000 2.784 49 H HA 0.281 4.829 4.556 -0.015 0.000 0.273 49 H C -0.935 174.504 175.328 0.184 0.000 1.112 49 H CA -0.563 55.546 56.048 0.102 0.000 1.162 49 H CB 0.918 30.730 29.762 0.083 0.000 1.586 49 H HN 0.223 nan 8.280 nan 0.000 0.548 50 F N 1.468 121.482 119.950 0.107 0.000 2.499 50 F HA 0.546 5.072 4.527 -0.001 0.000 0.333 50 F C -0.208 175.609 175.800 0.028 0.000 1.138 50 F CA -0.917 57.111 58.000 0.047 0.000 0.945 50 F CB 1.295 40.319 39.000 0.040 0.000 1.181 50 F HN -0.076 nan 8.300 nan 0.000 0.435 51 G N 6.190 114.742 108.800 -0.413 0.000 2.448 51 G HA2 0.672 4.625 3.960 -0.011 0.000 0.324 51 G HA3 0.672 4.625 3.960 -0.011 0.000 0.324 51 G C -1.560 172.968 174.900 -0.620 0.000 1.203 51 G CA -0.722 44.127 45.100 -0.418 0.000 0.954 51 G HN 0.613 nan 8.290 nan 0.000 0.480 52 I N 1.262 121.568 120.570 -0.440 0.000 2.468 52 I HA 0.417 4.581 4.170 -0.011 0.000 0.285 52 I C 0.923 176.935 176.117 -0.175 0.000 1.039 52 I CA -0.293 60.807 61.300 -0.332 0.000 1.074 52 I CB 1.988 39.809 38.000 -0.299 0.000 1.228 52 I HN 0.899 nan 8.210 nan 0.000 0.436 53 G N 4.169 112.893 108.800 -0.126 0.000 2.198 53 G HA2 -0.151 3.802 3.960 -0.011 0.000 0.260 53 G HA3 -0.151 3.802 3.960 -0.011 0.000 0.260 53 G C 0.950 175.806 174.900 -0.074 0.000 1.025 53 G CA 0.507 45.558 45.100 -0.081 0.000 0.769 53 G HN 1.555 nan 8.290 nan 0.000 0.507 54 G N -1.781 106.966 108.800 -0.088 0.000 2.157 54 G HA2 -0.154 3.799 3.960 -0.011 0.000 0.248 54 G HA3 -0.154 3.799 3.960 -0.011 0.000 0.248 54 G C -0.060 174.799 174.900 -0.068 0.000 0.979 54 G CA 1.010 46.069 45.100 -0.069 0.000 0.650 54 G HN 1.155 nan 8.290 nan 0.000 0.529 55 E N -0.655 119.491 120.200 -0.090 0.000 2.340 55 E HA 0.567 4.910 4.350 -0.011 0.000 0.273 55 E C 0.484 177.024 176.600 -0.100 0.000 0.891 55 E CA -1.080 55.276 56.400 -0.075 0.000 0.757 55 E CB 1.657 31.322 29.700 -0.058 0.000 1.231 55 E HN 0.186 nan 8.360 nan 0.000 0.439 56 L N 2.002 123.189 121.223 -0.061 0.000 2.543 56 L HA -0.065 4.268 4.340 -0.011 0.000 0.285 56 L C 1.429 178.266 176.870 -0.055 0.000 1.236 56 L CA 0.181 54.993 54.840 -0.047 0.000 0.871 56 L CB 0.255 42.311 42.059 -0.004 0.000 1.121 56 L HN 0.826 nan 8.230 nan 0.000 0.501 57 A N 2.267 125.059 122.820 -0.046 0.000 1.972 57 A HA -0.168 4.145 4.320 -0.011 0.000 0.219 57 A C 2.359 179.967 177.584 0.041 0.000 1.169 57 A CA 1.635 53.674 52.037 0.004 0.000 0.635 57 A CB -0.506 18.605 19.000 0.185 0.000 0.810 57 A HN 0.931 nan 8.150 nan 0.000 0.446 58 S N 0.742 116.469 115.700 0.044 0.000 2.370 58 S HA -0.225 4.239 4.470 -0.011 0.000 0.226 58 S C 1.559 176.168 174.600 0.016 0.000 1.033 58 S CA 1.643 59.863 58.200 0.033 0.000 1.011 58 S CB -0.500 62.716 63.200 0.026 0.000 0.852 58 S HN 0.662 nan 8.310 nan 0.000 0.457 59 K N 0.463 120.866 120.400 0.005 0.000 2.505 59 K HA 0.437 4.750 4.320 -0.011 0.000 0.192 59 K C 0.104 176.702 176.600 -0.003 0.000 1.025 59 K CA -0.027 56.259 56.287 -0.001 0.000 1.086 59 K CB 0.202 32.698 32.500 -0.006 0.000 0.840 59 K HN 0.282 nan 8.250 nan 0.000 0.514 60 V N 0.000 119.914 119.914 -0.000 0.000 2.409 60 V HA 0.000 4.113 4.120 -0.011 0.000 0.244 60 V CA 0.000 62.299 62.300 -0.001 0.000 1.235 60 V CB 0.000 31.814 31.823 -0.016 0.000 1.184 60 V HN 0.000 nan 8.190 nan 0.000 0.556