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 3abf_1_D DATA FIRST_RESID 1 DATA SEQUENCE MVVLKVTLLE GRPPEKKREL VRRLTEMASR LLGEPYEEVR VILYEVRRDQ DATA SEQUENCE WAAGGVLFSD KE 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.289 176.300 -0.019 0.000 1.140 1 M CA 0.000 55.290 55.300 -0.017 0.000 0.988 1 M CB 0.000 32.588 32.600 -0.019 0.000 1.302 2 V N 4.227 124.126 119.914 -0.025 0.000 2.808 2 V HA 0.846 4.895 4.120 -0.118 0.000 0.308 2 V C -1.872 174.203 176.094 -0.032 0.000 1.099 2 V CA -0.330 61.956 62.300 -0.024 0.000 0.920 2 V CB 2.368 34.179 31.823 -0.020 0.000 1.014 2 V HN 0.729 nan 8.190 nan 0.000 0.425 3 V N 7.094 126.991 119.914 -0.029 0.000 2.495 3 V HA 0.573 4.622 4.120 -0.118 0.000 0.298 3 V C -0.698 175.380 176.094 -0.026 0.000 1.031 3 V CA -0.725 61.556 62.300 -0.032 0.000 0.871 3 V CB 1.664 33.467 31.823 -0.033 0.000 0.988 3 V HN 0.657 nan 8.190 nan 0.000 0.432 4 L N 4.575 125.783 121.223 -0.026 0.000 2.305 4 L HA 0.584 4.853 4.340 -0.118 0.000 0.284 4 L C -0.109 176.754 176.870 -0.012 0.000 1.013 4 L CA -0.263 54.567 54.840 -0.016 0.000 0.819 4 L CB 1.460 43.511 42.059 -0.014 0.000 1.227 4 L HN 0.675 nan 8.230 nan 0.000 0.417 5 K N 3.003 123.399 120.400 -0.006 0.000 2.307 5 K HA 0.593 4.842 4.320 -0.118 0.000 0.263 5 K C -1.334 175.281 176.600 0.024 0.000 0.973 5 K CA -0.475 55.813 56.287 0.002 0.000 0.846 5 K CB 1.796 34.286 32.500 -0.016 0.000 1.100 5 K HN 0.356 nan 8.250 nan 0.000 0.438 6 V N 3.612 123.547 119.914 0.036 0.000 2.370 6 V HA 0.247 4.296 4.120 -0.118 0.000 0.283 6 V C -0.242 175.879 176.094 0.047 0.000 1.023 6 V CA -0.689 61.635 62.300 0.041 0.000 0.857 6 V CB 1.544 33.386 31.823 0.031 0.000 0.985 6 V HN 0.785 nan 8.190 nan 0.000 0.443 7 T N 7.774 122.347 114.554 0.032 0.000 2.749 7 T HA 0.722 5.001 4.350 -0.118 0.000 0.287 7 T C -0.354 174.302 174.700 -0.072 0.000 0.970 7 T CA -0.195 61.853 62.100 -0.086 0.000 0.980 7 T CB 0.373 69.160 68.868 -0.136 0.000 0.924 7 T HN 0.672 nan 8.240 nan 0.000 0.456 8 L N 0.820 121.961 121.223 -0.137 0.000 2.568 8 L HA 0.680 4.949 4.340 -0.118 0.000 0.257 8 L C -1.239 175.641 176.870 0.016 0.000 1.024 8 L CA -1.525 53.359 54.840 0.074 0.000 0.854 8 L CB 1.337 43.441 42.059 0.075 0.000 1.460 8 L HN 0.362 nan 8.230 nan 0.000 0.409 9 L N 1.935 123.271 121.223 0.188 0.000 2.456 9 L HA 0.176 4.445 4.340 -0.118 0.000 0.272 9 L C 0.812 177.697 176.870 0.025 0.000 1.189 9 L CA -0.014 54.890 54.840 0.107 0.000 0.846 9 L CB 0.681 42.831 42.059 0.151 0.000 1.111 9 L HN 0.758 nan 8.230 nan 0.000 0.475 10 E N 1.729 121.921 120.200 -0.013 0.000 2.409 10 E HA 0.327 4.606 4.350 -0.118 0.000 0.257 10 E C 0.810 177.418 176.600 0.015 0.000 1.150 10 E CA 0.076 56.468 56.400 -0.014 0.000 0.942 10 E CB 0.545 30.230 29.700 -0.025 0.000 0.979 10 E HN 0.771 nan 8.360 nan 0.000 0.447 11 G N 0.789 109.597 108.800 0.012 0.000 2.336 11 G HA2 -0.205 3.684 3.960 -0.118 0.000 0.194 11 G HA3 -0.205 3.684 3.960 -0.118 0.000 0.194 11 G C 0.075 174.986 174.900 0.019 0.000 0.999 11 G CA -0.247 44.864 45.100 0.019 0.000 0.669 11 G HN 0.419 nan 8.290 nan 0.000 0.482 12 R N 2.549 123.060 120.500 0.018 0.000 2.489 12 R HA 0.448 4.717 4.340 -0.118 0.000 0.287 12 R C -1.695 174.614 176.300 0.014 0.000 1.053 12 R CA -0.928 55.183 56.100 0.018 0.000 1.036 12 R CB 0.269 30.581 30.300 0.019 0.000 0.966 12 R HN 0.292 nan 8.270 nan 0.000 0.432 13 P HA 0.077 nan 4.420 nan 0.000 0.272 13 P C -2.201 175.106 177.300 0.012 0.000 1.230 13 P CA -1.353 61.754 63.100 0.012 0.000 0.788 13 P CB 0.710 32.417 31.700 0.012 0.000 0.949 14 P HA -0.214 nan 4.420 nan 0.000 0.216 14 P C 1.614 178.921 177.300 0.012 0.000 1.153 14 P CA 1.715 64.821 63.100 0.010 0.000 0.858 14 P CB -0.132 31.574 31.700 0.009 0.000 0.789 15 E N 0.490 120.697 120.200 0.012 0.000 2.110 15 E HA -0.237 4.042 4.350 -0.118 0.000 0.193 15 E C 1.867 178.476 176.600 0.014 0.000 0.988 15 E CA 1.471 57.879 56.400 0.013 0.000 0.804 15 E CB -0.766 28.941 29.700 0.012 0.000 0.745 15 E HN 0.146 nan 8.360 nan 0.000 0.458 16 K N 1.645 122.054 120.400 0.015 0.000 2.057 16 K HA -0.063 4.186 4.320 -0.118 0.000 0.206 16 K C 2.044 178.654 176.600 0.016 0.000 1.050 16 K CA 1.508 57.805 56.287 0.016 0.000 0.935 16 K CB -0.016 32.494 32.500 0.017 0.000 0.715 16 K HN 0.085 nan 8.250 nan 0.000 0.439 17 K N -0.075 120.333 120.400 0.015 0.000 2.057 17 K HA -0.113 4.136 4.320 -0.118 0.000 0.207 17 K C 2.342 178.950 176.600 0.013 0.000 1.049 17 K CA 1.497 57.792 56.287 0.013 0.000 0.931 17 K CB -0.198 32.309 32.500 0.011 0.000 0.714 17 K HN 0.091 nan 8.250 nan 0.000 0.440 18 R N 1.540 122.049 120.500 0.014 0.000 2.083 18 R HA -0.199 4.070 4.340 -0.118 0.000 0.237 18 R C 2.238 178.550 176.300 0.020 0.000 1.137 18 R CA 1.832 57.941 56.100 0.016 0.000 0.951 18 R CB -0.052 30.258 30.300 0.017 0.000 0.851 18 R HN 0.258 nan 8.270 nan 0.000 0.434 19 E N 0.141 120.354 120.200 0.021 0.000 2.051 19 E HA -0.224 4.055 4.350 -0.118 0.000 0.192 19 E C 2.023 178.637 176.600 0.024 0.000 0.991 19 E CA 1.229 57.643 56.400 0.024 0.000 0.799 19 E CB -0.098 29.615 29.700 0.021 0.000 0.748 19 E HN 0.253 nan 8.360 nan 0.000 0.449 20 L N 0.621 121.856 121.223 0.020 0.000 2.012 20 L HA -0.177 4.092 4.340 -0.118 0.000 0.210 20 L C 2.323 179.203 176.870 0.016 0.000 1.073 20 L CA 1.499 56.350 54.840 0.019 0.000 0.748 20 L CB -0.625 41.445 42.059 0.018 0.000 0.891 20 L HN 0.053 nan 8.230 nan 0.000 0.431 21 V N 0.001 119.922 119.914 0.011 0.000 2.343 21 V HA -0.289 3.760 4.120 -0.118 0.000 0.247 21 V C 2.795 178.890 176.094 0.002 0.000 1.051 21 V CA 2.116 64.416 62.300 -0.000 0.000 1.036 21 V CB -0.736 31.084 31.823 -0.005 0.000 0.654 21 V HN 0.556 nan 8.190 nan 0.000 0.451 22 R N -0.202 120.313 120.500 0.025 0.000 2.066 22 R HA -0.139 4.130 4.340 -0.118 0.000 0.232 22 R C 2.560 178.901 176.300 0.069 0.000 1.131 22 R CA 1.321 57.456 56.100 0.058 0.000 0.955 22 R CB -0.144 30.197 30.300 0.068 0.000 0.851 22 R HN 0.302 nan 8.270 nan 0.000 0.432 23 R N 0.692 121.222 120.500 0.050 0.000 2.075 23 R HA -0.066 4.203 4.340 -0.118 0.000 0.232 23 R C 2.363 178.688 176.300 0.042 0.000 1.126 23 R CA 1.085 57.215 56.100 0.049 0.000 0.963 23 R CB -0.802 29.519 30.300 0.036 0.000 0.858 23 R HN 0.346 nan 8.270 nan 0.000 0.435 24 L N 0.233 121.471 121.223 0.025 0.000 2.046 24 L HA -0.140 4.129 4.340 -0.118 0.000 0.208 24 L C 2.335 179.208 176.870 0.005 0.000 1.077 24 L CA 1.507 56.355 54.840 0.014 0.000 0.747 24 L CB -0.824 41.238 42.059 0.003 0.000 0.896 24 L HN 0.168 nan 8.230 nan 0.000 0.432 25 T N -0.549 113.996 114.554 -0.015 0.000 2.708 25 T HA -0.190 4.089 4.350 -0.118 0.000 0.266 25 T C 1.724 176.440 174.700 0.028 0.000 1.037 25 T CA 1.500 63.554 62.100 -0.077 0.000 1.146 25 T CB -0.193 68.541 68.868 -0.224 0.000 0.865 25 T HN 0.414 nan 8.240 nan 0.000 0.435 26 E N 0.769 121.065 120.200 0.160 0.000 2.058 26 E HA -0.128 4.151 4.350 -0.118 0.000 0.194 26 E C 2.272 178.948 176.600 0.126 0.000 0.997 26 E CA 0.944 57.487 56.400 0.239 0.000 0.801 26 E CB -0.231 29.572 29.700 0.172 0.000 0.746 26 E HN 0.274 nan 8.360 nan 0.000 0.450 27 M N 0.951 120.597 119.600 0.076 0.000 2.086 27 M HA -0.119 4.290 4.480 -0.118 0.000 0.261 27 M C 2.286 178.610 176.300 0.041 0.000 1.067 27 M CA 1.800 57.130 55.300 0.050 0.000 1.116 27 M CB -0.523 32.098 32.600 0.036 0.000 1.348 27 M HN 0.119 nan 8.290 nan 0.000 0.407 28 A N -0.838 122.000 122.820 0.030 0.000 1.898 28 A HA -0.147 4.102 4.320 -0.118 0.000 0.216 28 A C 2.329 179.929 177.584 0.027 0.000 1.181 28 A CA 2.200 54.247 52.037 0.018 0.000 0.620 28 A CB -1.119 17.880 19.000 -0.003 0.000 0.819 28 A HN 0.615 nan 8.150 nan 0.000 0.442 29 S N -0.528 115.200 115.700 0.047 0.000 2.353 29 S HA -0.241 4.158 4.470 -0.118 0.000 0.222 29 S C 2.453 177.096 174.600 0.072 0.000 1.035 29 S CA 2.583 60.828 58.200 0.076 0.000 1.025 29 S CB -0.566 62.744 63.200 0.184 0.000 0.902 29 S HN 0.806 nan 8.310 nan 0.000 0.440 30 R N 0.780 121.325 120.500 0.075 0.000 2.070 30 R HA 0.074 4.343 4.340 -0.118 0.000 0.232 30 R C 2.356 178.677 176.300 0.035 0.000 1.138 30 R CA 1.840 57.971 56.100 0.051 0.000 0.936 30 R CB -1.773 28.554 30.300 0.046 0.000 0.839 30 R HN 0.494 nan 8.270 nan 0.000 0.429 31 L N 0.422 121.664 121.223 0.031 0.000 2.079 31 L HA 0.038 4.307 4.340 -0.118 0.000 0.210 31 L C 2.257 179.139 176.870 0.019 0.000 1.081 31 L CA 1.695 56.548 54.840 0.022 0.000 0.752 31 L CB -0.178 41.893 42.059 0.020 0.000 0.896 31 L HN 0.425 nan 8.230 nan 0.000 0.433 32 L N -1.292 119.943 121.223 0.020 0.000 2.567 32 L HA 0.285 4.554 4.340 -0.118 0.000 0.225 32 L C 1.299 178.179 176.870 0.016 0.000 1.119 32 L CA 0.454 55.302 54.840 0.015 0.000 0.871 32 L CB -0.418 41.647 42.059 0.010 0.000 1.036 32 L HN 0.434 nan 8.230 nan 0.000 0.459 33 G N 0.782 109.596 108.800 0.023 0.000 2.246 33 G HA2 -0.218 3.671 3.960 -0.118 0.000 0.273 33 G HA3 -0.218 3.671 3.960 -0.118 0.000 0.273 33 G C -0.018 174.897 174.900 0.025 0.000 1.055 33 G CA -0.088 45.026 45.100 0.024 0.000 0.851 33 G HN 0.315 nan 8.290 nan 0.000 0.500 34 E N 0.024 120.241 120.200 0.029 0.000 2.204 34 E HA 0.369 4.648 4.350 -0.118 0.000 0.276 34 E C -2.401 174.225 176.600 0.045 0.000 0.974 34 E CA -2.006 54.409 56.400 0.025 0.000 0.815 34 E CB 1.474 31.180 29.700 0.010 0.000 1.119 34 E HN 0.078 nan 8.360 nan 0.000 0.393 35 P HA -0.063 nan 4.420 nan 0.000 0.264 35 P C 0.382 177.739 177.300 0.095 0.000 1.193 35 P CA 0.308 63.449 63.100 0.070 0.000 0.763 35 P CB 0.170 31.898 31.700 0.046 0.000 0.810 36 Y N 4.248 124.548 120.300 0.001 0.000 2.132 36 Y HA -0.310 4.173 4.550 -0.112 0.000 0.280 36 Y C 1.803 177.704 175.900 0.001 0.000 1.193 36 Y CA 1.920 60.021 58.100 0.001 0.000 1.157 36 Y CB -0.158 38.303 38.460 0.001 0.000 0.966 36 Y HN 0.402 nan 8.280 nan 0.000 0.511 37 E N -0.282 119.963 120.200 0.075 0.000 2.418 37 E HA -0.129 4.150 4.350 -0.118 0.000 0.197 37 E C 1.458 178.030 176.600 -0.048 0.000 1.026 37 E CA 0.731 57.127 56.400 -0.006 0.000 0.862 37 E CB -0.087 29.643 29.700 0.051 0.000 0.799 37 E HN 0.623 nan 8.360 nan 0.000 0.518 38 E N 0.642 120.819 120.200 -0.038 0.000 2.479 38 E HA 0.060 4.339 4.350 -0.118 0.000 0.193 38 E C 0.037 176.600 176.600 -0.062 0.000 1.049 38 E CA 0.000 56.378 56.400 -0.037 0.000 0.870 38 E CB 0.738 30.429 29.700 -0.013 0.000 0.944 38 E HN -0.018 nan 8.360 nan 0.000 0.492 39 V N 3.123 122.970 119.914 -0.110 0.000 2.383 39 V HA 0.227 4.276 4.120 -0.118 0.000 0.275 39 V C 0.314 176.332 176.094 -0.126 0.000 1.036 39 V CA -0.473 61.755 62.300 -0.119 0.000 0.889 39 V CB 1.210 32.935 31.823 -0.163 0.000 0.985 39 V HN -0.031 nan 8.190 nan 0.000 0.459 40 R N 3.554 124.003 120.500 -0.084 0.000 2.589 40 R HA 0.746 5.015 4.340 -0.118 0.000 0.293 40 R C -1.123 175.141 176.300 -0.059 0.000 0.963 40 R CA -0.689 55.368 56.100 -0.071 0.000 0.905 40 R CB 2.140 32.408 30.300 -0.053 0.000 1.144 40 R HN 0.455 nan 8.270 nan 0.000 0.459 41 V N 4.476 124.358 119.914 -0.053 0.000 2.588 41 V HA 0.546 4.595 4.120 -0.118 0.000 0.304 41 V C 0.019 176.098 176.094 -0.025 0.000 1.042 41 V CA -0.720 61.559 62.300 -0.036 0.000 0.877 41 V CB 2.311 34.113 31.823 -0.035 0.000 0.996 41 V HN 0.575 nan 8.190 nan 0.000 0.425 42 I N 5.142 125.703 120.570 -0.016 0.000 2.465 42 I HA 0.462 4.561 4.170 -0.118 0.000 0.291 42 I C -0.825 175.301 176.117 0.016 0.000 1.014 42 I CA -0.545 60.751 61.300 -0.007 0.000 1.093 42 I CB 2.025 40.013 38.000 -0.021 0.000 1.267 42 I HN 0.340 nan 8.210 nan 0.000 0.431 43 L N 6.436 127.675 121.223 0.027 0.000 2.262 43 L HA 0.295 4.564 4.340 -0.118 0.000 0.288 43 L C -0.961 175.964 176.870 0.092 0.000 1.035 43 L CA -0.704 54.161 54.840 0.042 0.000 0.820 43 L CB 0.714 42.786 42.059 0.021 0.000 1.204 43 L HN 0.494 nan 8.230 nan 0.000 0.424 44 Y N 4.073 124.329 120.300 -0.074 0.000 2.676 44 Y HA 0.275 4.803 4.550 -0.038 0.000 0.338 44 Y C -0.021 175.804 175.900 -0.126 0.000 1.057 44 Y CA -1.187 56.851 58.100 -0.104 0.000 1.314 44 Y CB 0.309 38.690 38.460 -0.132 0.000 1.164 44 Y HN 0.522 nan 8.280 nan 0.000 0.509 45 E N 4.718 124.813 120.200 -0.175 0.000 2.194 45 E HA 0.373 4.652 4.350 -0.118 0.000 0.284 45 E C -0.841 175.504 176.600 -0.425 0.000 1.035 45 E CA -0.600 55.645 56.400 -0.258 0.000 0.836 45 E CB 1.631 31.271 29.700 -0.101 0.000 1.070 45 E HN 0.326 nan 8.360 nan 0.000 0.401 46 V N 3.971 123.583 119.914 -0.504 0.000 2.532 46 V HA 0.278 4.327 4.120 -0.118 0.000 0.295 46 V C 0.585 176.562 176.094 -0.196 0.000 1.041 46 V CA -0.778 61.226 62.300 -0.493 0.000 0.926 46 V CB 1.455 32.821 31.823 -0.762 0.000 0.992 46 V HN 0.621 nan 8.190 nan 0.000 0.457 47 R N 2.405 122.829 120.500 -0.127 0.000 2.615 47 R HA 0.341 4.610 4.340 -0.118 0.000 0.270 47 R C 1.181 177.496 176.300 0.026 0.000 1.081 47 R CA -0.531 55.550 56.100 -0.031 0.000 1.154 47 R CB 0.880 31.171 30.300 -0.015 0.000 1.063 47 R HN 0.582 nan 8.270 nan 0.000 0.519 48 R N 0.861 121.404 120.500 0.071 0.000 2.152 48 R HA -0.121 4.148 4.340 -0.118 0.000 0.232 48 R C 0.756 177.141 176.300 0.143 0.000 1.117 48 R CA 1.577 57.761 56.100 0.140 0.000 0.981 48 R CB -0.096 30.299 30.300 0.159 0.000 0.870 48 R HN 0.646 nan 8.270 nan 0.000 0.451 49 D N -0.356 120.098 120.400 0.090 0.000 2.325 49 D HA -0.062 4.507 4.640 -0.118 0.000 0.234 49 D C 0.695 177.037 176.300 0.069 0.000 1.122 49 D CA 0.274 54.324 54.000 0.084 0.000 0.850 49 D CB 0.216 41.050 40.800 0.058 0.000 0.921 49 D HN 0.214 nan 8.370 nan 0.000 0.513 50 Q N -1.324 118.514 119.800 0.064 0.000 2.140 50 Q HA 0.155 4.424 4.340 -0.118 0.000 0.227 50 Q C -0.806 175.237 176.000 0.072 0.000 0.798 50 Q CA -0.444 55.377 55.803 0.031 0.000 0.987 50 Q CB 1.147 29.858 28.738 -0.045 0.000 1.161 50 Q HN 0.166 nan 8.270 nan 0.000 0.480 51 W N 0.967 122.197 121.300 -0.117 0.000 2.781 51 W HA 0.710 5.313 4.660 -0.095 0.000 0.333 51 W C -1.404 175.028 176.519 -0.144 0.000 1.047 51 W CA -1.197 56.021 57.345 -0.211 0.000 1.236 51 W CB 1.377 30.581 29.460 -0.428 0.000 1.394 51 W HN -0.098 nan 8.180 nan 0.000 0.466 52 A N 2.971 125.923 122.820 0.220 0.000 2.413 52 A HA 0.975 5.224 4.320 -0.118 0.000 0.307 52 A C -1.540 176.092 177.584 0.081 0.000 1.087 52 A CA -0.569 51.570 52.037 0.171 0.000 0.750 52 A CB 1.561 20.659 19.000 0.164 0.000 1.296 52 A HN 1.055 nan 8.150 nan 0.000 0.423 53 A N 0.057 122.976 122.820 0.165 0.000 2.422 53 A HA 0.695 4.944 4.320 -0.118 0.000 0.302 53 A C 0.686 178.314 177.584 0.072 0.000 1.041 53 A CA 0.104 52.196 52.037 0.092 0.000 0.708 53 A CB 0.741 19.821 19.000 0.133 0.000 1.257 53 A HN 2.776 nan 8.150 nan 0.000 0.414 54 G N 0.821 109.646 108.800 0.040 0.000 2.305 54 G HA2 0.155 4.044 3.960 -0.118 0.000 0.287 54 G HA3 0.155 4.044 3.960 -0.118 0.000 0.287 54 G C 1.671 176.588 174.900 0.028 0.000 1.036 54 G CA 1.431 46.545 45.100 0.024 0.000 0.887 54 G HN 2.878 nan 8.290 nan 0.000 0.505 55 G N -3.293 105.535 108.800 0.045 0.000 2.168 55 G HA2 -0.031 3.858 3.960 -0.118 0.000 0.263 55 G HA3 -0.031 3.858 3.960 -0.118 0.000 0.263 55 G C 0.337 175.267 174.900 0.051 0.000 0.977 55 G CA 0.725 45.853 45.100 0.045 0.000 0.659 55 G HN 1.727 nan 8.290 nan 0.000 0.533 56 V N 1.586 121.537 119.914 0.063 0.000 2.444 56 V HA 0.534 4.583 4.120 -0.118 0.000 0.294 56 V C 0.848 177.027 176.094 0.140 0.000 1.022 56 V CA -0.936 61.402 62.300 0.062 0.000 0.850 56 V CB 1.780 33.606 31.823 0.004 0.000 0.992 56 V HN 0.314 nan 8.190 nan 0.000 0.426 57 L N 4.155 125.462 121.223 0.140 0.000 2.456 57 L HA 0.229 4.498 4.340 -0.118 0.000 0.272 57 L C 1.138 178.173 176.870 0.276 0.000 1.189 57 L CA 0.304 55.272 54.840 0.213 0.000 0.846 57 L CB 0.386 42.529 42.059 0.140 0.000 1.111 57 L HN 0.636 nan 8.230 nan 0.000 0.475 58 F N 0.310 120.270 119.950 0.017 0.000 2.451 58 F HA -0.203 4.258 4.527 -0.110 0.000 0.299 58 F C 2.552 178.357 175.800 0.008 0.000 1.101 58 F CA 0.717 58.715 58.000 -0.003 0.000 1.436 58 F CB 0.091 39.088 39.000 -0.004 0.000 1.074 58 F HN 0.736 nan 8.300 nan 0.000 0.553 59 S N -1.109 114.708 115.700 0.195 0.000 2.453 59 S HA -0.140 4.259 4.470 -0.118 0.000 0.231 59 S C 1.344 175.979 174.600 0.057 0.000 1.005 59 S CA 1.155 59.420 58.200 0.108 0.000 0.949 59 S CB -0.203 63.051 63.200 0.091 0.000 0.774 59 S HN 0.287 nan 8.310 nan 0.000 0.510 60 D N 1.842 122.271 120.400 0.048 0.000 2.259 60 D HA 0.154 4.723 4.640 -0.118 0.000 0.216 60 D C 2.345 178.627 176.300 -0.030 0.000 0.961 60 D CA 1.509 55.516 54.000 0.012 0.000 0.878 60 D CB -0.462 40.348 40.800 0.016 0.000 1.009 60 D HN 0.594 nan 8.370 nan 0.000 0.490 61 K N 1.270 121.628 120.400 -0.071 0.000 2.442 61 K HA 0.059 4.308 4.320 -0.118 0.000 0.198 61 K C 1.195 177.707 176.600 -0.148 0.000 1.042 61 K CA 1.455 57.646 56.287 -0.159 0.000 0.958 61 K CB -1.335 30.961 32.500 -0.340 0.000 0.766 61 K HN 0.440 nan 8.250 nan 0.000 0.474 62 E N 0.000 120.147 120.200 -0.088 0.000 0.000 62 E HA 0.000 4.279 4.350 -0.118 0.000 0.000 62 E CA 0.000 56.366 56.400 -0.057 0.000 0.000 62 E CB 0.000 29.696 29.700 -0.006 0.000 0.000 62 E HN 0.000 nan 8.360 nan 0.000 0.000