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 4otc_1_D 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 0.000 177.298 177.300 -0.004 0.000 1.155 1 P CA 0.000 63.099 63.100 -0.002 0.000 0.800 1 P CB 0.000 31.699 31.700 -0.002 0.000 0.726 2 I N 0.841 121.409 120.570 -0.004 0.000 2.439 2 I HA 0.680 4.850 4.170 0.000 0.000 0.285 2 I C -0.318 175.795 176.117 -0.006 0.000 1.021 2 I CA -0.579 60.718 61.300 -0.006 0.000 1.091 2 I CB 1.950 39.946 38.000 -0.005 0.000 1.242 2 I HN 0.555 nan 8.210 nan 0.000 0.439 3 A N 5.901 128.714 122.820 -0.012 0.000 2.330 3 A HA 0.697 5.017 4.320 0.000 0.000 0.327 3 A C -0.765 176.802 177.584 -0.028 0.000 1.155 3 A CA -0.504 51.525 52.037 -0.014 0.000 0.803 3 A CB 1.537 20.529 19.000 -0.013 0.000 1.208 3 A HN 0.713 nan 8.150 nan 0.000 0.477 4 Q N 2.340 122.122 119.800 -0.029 0.000 2.327 4 Q HA 0.643 4.983 4.340 0.000 0.000 0.270 4 Q C -1.755 174.194 176.000 -0.085 0.000 1.022 4 Q CA -0.351 55.407 55.803 -0.076 0.000 0.773 4 Q CB 0.995 29.692 28.738 -0.068 0.000 1.251 4 Q HN 0.701 nan 8.270 nan 0.000 0.457 5 I N 3.621 124.110 120.570 -0.134 0.000 2.362 5 I HA 0.290 4.460 4.170 0.000 0.000 0.289 5 I C -0.784 175.218 176.117 -0.192 0.000 0.994 5 I CA -0.833 60.406 61.300 -0.102 0.000 1.158 5 I CB 1.321 39.282 38.000 -0.064 0.000 1.315 5 I HN 0.661 nan 8.210 nan 0.000 0.451 6 H N 6.813 125.835 119.070 -0.080 0.000 2.556 6 H HA 0.592 5.148 4.556 0.000 0.000 0.310 6 H C -0.392 174.833 175.328 -0.171 0.000 1.057 6 H CA -0.369 55.606 56.048 -0.121 0.000 1.264 6 H CB 0.947 30.622 29.762 -0.145 0.000 1.404 6 H HN 0.480 nan 8.280 nan 0.000 0.462 7 I N 0.213 120.743 120.570 -0.067 0.000 2.828 7 I HA 0.395 4.565 4.170 0.000 0.000 0.302 7 I C -0.845 175.212 176.117 -0.100 0.000 1.101 7 I CA -1.199 60.041 61.300 -0.100 0.000 1.031 7 I CB 2.026 39.988 38.000 -0.063 0.000 1.231 7 I HN 0.340 nan 8.210 nan 0.000 0.427 8 L N 3.638 124.798 121.223 -0.105 0.000 2.456 8 L HA 0.147 4.488 4.340 0.000 0.000 0.272 8 L C 0.884 177.740 176.870 -0.024 0.000 1.189 8 L CA 0.047 54.857 54.840 -0.051 0.000 0.846 8 L CB 0.717 42.776 42.059 0.000 0.000 1.111 8 L HN 0.815 nan 8.230 nan 0.000 0.475 9 E N 1.973 122.165 120.200 -0.012 0.000 2.422 9 E HA 0.270 4.620 4.350 0.000 0.000 0.260 9 E C 0.666 177.261 176.600 -0.007 0.000 1.108 9 E CA 0.204 56.597 56.400 -0.012 0.000 0.943 9 E CB 0.667 30.359 29.700 -0.013 0.000 0.961 9 E HN 0.799 nan 8.360 nan 0.000 0.443 10 G N 1.490 110.285 108.800 -0.009 0.000 2.421 10 G HA2 -0.182 3.778 3.960 0.000 0.000 0.188 10 G HA3 -0.182 3.778 3.960 0.000 0.000 0.188 10 G C 0.088 174.985 174.900 -0.006 0.000 1.001 10 G CA -0.289 44.808 45.100 -0.005 0.000 0.693 10 G HN 0.444 nan 8.290 nan 0.000 0.479 11 R N 1.762 122.257 120.500 -0.009 0.000 2.531 11 R HA 0.610 4.950 4.340 0.000 0.000 0.273 11 R C 1.164 177.459 176.300 -0.009 0.000 1.070 11 R CA 0.582 56.677 56.100 -0.009 0.000 1.112 11 R CB 0.995 31.288 30.300 -0.012 0.000 1.049 11 R HN 0.492 nan 8.270 nan 0.000 0.508 12 S N 0.307 116.003 115.700 -0.008 0.000 2.600 12 S HA 0.061 4.531 4.470 0.000 0.000 0.265 12 S C 0.338 174.932 174.600 -0.009 0.000 1.325 12 S CA -0.589 57.607 58.200 -0.007 0.000 1.002 12 S CB 0.894 64.091 63.200 -0.006 0.000 0.921 12 S HN 0.528 nan 8.310 nan 0.000 0.554 13 D N 0.624 121.019 120.400 -0.009 0.000 2.178 13 D HA -0.079 4.561 4.640 0.000 0.000 0.201 13 D C 1.778 178.072 176.300 -0.010 0.000 0.980 13 D CA 1.454 55.448 54.000 -0.010 0.000 0.842 13 D CB -0.240 40.554 40.800 -0.009 0.000 0.948 13 D HN 0.835 nan 8.370 nan 0.000 0.472 14 E N 0.079 120.274 120.200 -0.008 0.000 2.072 14 E HA -0.168 4.182 4.350 0.000 0.000 0.191 14 E C 2.010 178.605 176.600 -0.008 0.000 0.985 14 E CA 0.723 57.119 56.400 -0.008 0.000 0.801 14 E CB 0.133 29.830 29.700 -0.006 0.000 0.750 14 E HN 0.286 nan 8.360 nan 0.000 0.452 15 Q N 0.157 119.952 119.800 -0.008 0.000 2.084 15 Q HA -0.176 4.164 4.340 0.000 0.000 0.202 15 Q C 2.046 178.039 176.000 -0.012 0.000 0.978 15 Q CA 1.467 57.265 55.803 -0.009 0.000 0.844 15 Q CB 0.074 28.807 28.738 -0.008 0.000 0.898 15 Q HN 0.131 nan 8.270 nan 0.000 0.426 16 K N 0.284 120.676 120.400 -0.014 0.000 2.148 16 K HA -0.140 4.180 4.320 0.000 0.000 0.204 16 K C 1.853 178.443 176.600 -0.017 0.000 1.050 16 K CA 0.849 57.125 56.287 -0.018 0.000 0.942 16 K CB 0.029 32.517 32.500 -0.021 0.000 0.724 16 K HN 0.240 nan 8.250 nan 0.000 0.446 17 E N 0.195 120.387 120.200 -0.014 0.000 2.106 17 E HA -0.112 4.238 4.350 0.000 0.000 0.192 17 E C 1.713 178.306 176.600 -0.011 0.000 0.984 17 E CA 1.186 57.578 56.400 -0.013 0.000 0.806 17 E CB 0.193 29.887 29.700 -0.010 0.000 0.750 17 E HN 0.220 nan 8.360 nan 0.000 0.458 18 T N 1.464 116.012 114.554 -0.010 0.000 2.777 18 T HA -0.147 4.203 4.350 0.000 0.000 0.266 18 T C 1.829 176.523 174.700 -0.010 0.000 1.040 18 T CA 0.834 62.929 62.100 -0.009 0.000 1.141 18 T CB -0.231 68.632 68.868 -0.007 0.000 0.868 18 T HN 0.083 nan 8.240 nan 0.000 0.444 19 L N 1.188 122.404 121.223 -0.012 0.000 2.013 19 L HA -0.037 4.303 4.340 0.000 0.000 0.212 19 L C 2.171 179.031 176.870 -0.015 0.000 1.073 19 L CA 1.649 56.480 54.840 -0.014 0.000 0.753 19 L CB -0.625 41.424 42.059 -0.018 0.000 0.890 19 L HN 0.262 nan 8.230 nan 0.000 0.432 20 I N -0.698 119.861 120.570 -0.017 0.000 2.264 20 I HA -0.305 3.865 4.170 0.000 0.000 0.248 20 I C 2.782 178.891 176.117 -0.014 0.000 1.111 20 I CA 1.624 62.913 61.300 -0.018 0.000 1.382 20 I CB -0.350 37.639 38.000 -0.019 0.000 1.060 20 I HN 0.382 nan 8.210 nan 0.000 0.418 21 R N 0.844 121.338 120.500 -0.011 0.000 2.062 21 R HA -0.140 4.200 4.340 0.000 0.000 0.229 21 R C 2.141 178.436 176.300 -0.008 0.000 1.128 21 R CA 1.228 57.323 56.100 -0.009 0.000 0.960 21 R CB -0.069 30.226 30.300 -0.008 0.000 0.855 21 R HN 0.240 nan 8.270 nan 0.000 0.432 22 E N 0.438 120.634 120.200 -0.007 0.000 2.077 22 E HA -0.141 4.209 4.350 0.000 0.000 0.193 22 E C 2.102 178.699 176.600 -0.006 0.000 0.989 22 E CA 1.230 57.626 56.400 -0.006 0.000 0.800 22 E CB -0.176 29.521 29.700 -0.005 0.000 0.746 22 E HN 0.213 nan 8.360 nan 0.000 0.452 23 V N 1.320 121.229 119.914 -0.008 0.000 2.427 23 V HA -0.207 3.913 4.120 0.000 0.000 0.248 23 V C 2.381 178.471 176.094 -0.007 0.000 1.051 23 V CA 1.708 64.003 62.300 -0.008 0.000 1.048 23 V CB -0.393 31.423 31.823 -0.011 0.000 0.666 23 V HN 0.183 nan 8.190 nan 0.000 0.456 24 S N -0.645 115.050 115.700 -0.008 0.000 2.368 24 S HA -0.234 4.236 4.470 0.000 0.000 0.225 24 S C 1.967 176.563 174.600 -0.006 0.000 1.030 24 S CA 1.652 59.848 58.200 -0.008 0.000 0.999 24 S CB -0.207 62.988 63.200 -0.008 0.000 0.844 24 S HN 0.658 nan 8.310 nan 0.000 0.459 25 E N 0.996 121.193 120.200 -0.005 0.000 2.072 25 E HA -0.027 4.323 4.350 0.000 0.000 0.191 25 E C 2.222 178.821 176.600 -0.003 0.000 0.985 25 E CA 0.909 57.307 56.400 -0.004 0.000 0.801 25 E CB -0.231 29.467 29.700 -0.004 0.000 0.750 25 E HN 0.477 nan 8.360 nan 0.000 0.452 26 A N 0.537 123.355 122.820 -0.003 0.000 1.933 26 A HA -0.178 4.142 4.320 0.000 0.000 0.218 26 A C 2.122 179.705 177.584 -0.001 0.000 1.175 26 A CA 1.138 53.174 52.037 -0.002 0.000 0.628 26 A CB -0.521 18.479 19.000 -0.002 0.000 0.814 26 A HN 0.224 nan 8.150 nan 0.000 0.444 27 I N -0.980 119.589 120.570 -0.002 0.000 2.233 27 I HA -0.174 3.996 4.170 0.000 0.000 0.243 27 I C 2.859 178.975 176.117 -0.002 0.000 1.093 27 I CA 1.379 62.678 61.300 -0.002 0.000 1.380 27 I CB -0.256 37.742 38.000 -0.003 0.000 1.067 27 I HN 0.444 nan 8.210 nan 0.000 0.413 28 S N 1.109 116.807 115.700 -0.002 0.000 2.356 28 S HA -0.258 4.212 4.470 0.000 0.000 0.223 28 S C 2.321 176.920 174.600 -0.001 0.000 1.032 28 S CA 1.600 59.799 58.200 -0.002 0.000 1.005 28 S CB -0.301 62.897 63.200 -0.003 0.000 0.867 28 S HN 0.359 nan 8.310 nan 0.000 0.449 29 R N 0.163 120.662 120.500 -0.001 0.000 2.092 29 R HA 0.019 4.359 4.340 0.000 0.000 0.231 29 R C 2.346 178.646 176.300 -0.000 0.000 1.119 29 R CA 1.672 57.772 56.100 -0.001 0.000 0.970 29 R CB -0.732 29.568 30.300 -0.001 0.000 0.864 29 R HN 0.416 nan 8.270 nan 0.000 0.440 30 S N 0.631 116.331 115.700 -0.000 0.000 2.382 30 S HA -0.005 4.465 4.470 0.000 0.000 0.228 30 S C 1.551 176.151 174.600 0.001 0.000 1.027 30 S CA 1.054 59.254 58.200 0.001 0.000 0.991 30 S CB 0.061 63.261 63.200 0.001 0.000 0.823 30 S HN 0.351 nan 8.310 nan 0.000 0.469 31 L N 0.487 121.710 121.223 0.000 0.000 2.808 31 L HA 0.284 4.624 4.340 0.000 0.000 0.246 31 L C -0.367 176.503 176.870 0.000 0.000 1.153 31 L CA -0.095 54.745 54.840 0.000 0.000 0.956 31 L CB 0.015 42.074 42.059 0.000 0.000 1.270 31 L HN 0.017 nan 8.230 nan 0.000 0.528 32 D N 1.377 121.777 120.400 -0.000 0.000 2.708 32 D HA -0.159 4.481 4.640 0.000 0.000 0.236 32 D C 0.294 176.594 176.300 -0.001 0.000 1.146 32 D CA 1.025 55.025 54.000 -0.000 0.000 0.662 32 D CB -0.443 40.357 40.800 -0.000 0.000 1.059 32 D HN 0.420 nan 8.370 nan 0.000 0.428 33 A N 0.273 123.093 122.820 -0.001 0.000 2.325 33 A HA 0.683 5.003 4.320 0.000 0.000 0.333 33 A C -2.353 175.230 177.584 -0.002 0.000 1.155 33 A CA -1.352 50.685 52.037 -0.001 0.000 0.814 33 A CB 1.164 20.164 19.000 -0.001 0.000 1.206 33 A HN -0.142 nan 8.150 nan 0.000 0.482 34 P HA 0.052 nan 4.420 nan 0.000 0.264 34 P C 0.918 178.217 177.300 -0.003 0.000 1.193 34 P CA -0.292 62.806 63.100 -0.002 0.000 0.763 34 P CB 0.475 32.174 31.700 -0.002 0.000 0.810 35 L N 4.596 125.818 121.223 -0.003 0.000 2.081 35 L HA -0.200 4.140 4.340 0.000 0.000 0.212 35 L C 2.019 178.887 176.870 -0.004 0.000 1.080 35 L CA 2.692 57.529 54.840 -0.004 0.000 0.754 35 L CB -1.679 40.378 42.059 -0.004 0.000 0.893 35 L HN 0.465 nan 8.230 nan 0.000 0.433 36 T N -3.973 110.579 114.554 -0.004 0.000 3.051 36 T HA -0.107 4.243 4.350 0.000 0.000 0.269 36 T C 1.771 176.469 174.700 -0.004 0.000 1.127 36 T CA 0.998 63.095 62.100 -0.004 0.000 1.107 36 T CB -0.789 68.077 68.868 -0.004 0.000 0.898 36 T HN 0.547 nan 8.240 nan 0.000 0.517 37 S N 0.264 115.962 115.700 -0.004 0.000 2.558 37 S HA 0.233 4.703 4.470 0.000 0.000 0.217 37 S C 0.512 175.109 174.600 -0.005 0.000 0.975 37 S CA -0.590 57.607 58.200 -0.004 0.000 0.912 37 S CB -0.375 62.823 63.200 -0.003 0.000 0.776 37 S HN 0.347 nan 8.310 nan 0.000 0.526 38 V N 2.308 122.219 119.914 -0.005 0.000 2.406 38 V HA 0.484 4.604 4.120 0.000 0.000 0.272 38 V C 0.182 176.271 176.094 -0.008 0.000 1.043 38 V CA -0.513 61.783 62.300 -0.006 0.000 0.915 38 V CB 0.683 32.502 31.823 -0.006 0.000 0.988 38 V HN 0.324 nan 8.190 nan 0.000 0.466 39 R N 3.129 123.623 120.500 -0.010 0.000 2.480 39 R HA 0.758 5.098 4.340 0.000 0.000 0.306 39 R C -1.426 174.864 176.300 -0.017 0.000 0.958 39 R CA -0.489 55.604 56.100 -0.013 0.000 0.861 39 R CB 2.275 32.568 30.300 -0.012 0.000 1.171 39 R HN 0.574 nan 8.270 nan 0.000 0.445 40 V N 5.321 125.222 119.914 -0.021 0.000 2.604 40 V HA 0.521 4.641 4.120 0.000 0.000 0.305 40 V C -0.289 175.783 176.094 -0.037 0.000 1.043 40 V CA -0.713 61.570 62.300 -0.028 0.000 0.888 40 V CB 2.056 33.863 31.823 -0.026 0.000 0.995 40 V HN 0.634 nan 8.190 nan 0.000 0.429 41 I N 5.265 125.805 120.570 -0.051 0.000 2.418 41 I HA 0.497 4.667 4.170 0.000 0.000 0.287 41 I C -0.633 175.424 176.117 -0.100 0.000 1.008 41 I CA -0.349 60.910 61.300 -0.068 0.000 1.104 41 I CB 1.877 39.834 38.000 -0.073 0.000 1.264 41 I HN 0.410 nan 8.210 nan 0.000 0.438 42 I N 5.399 125.912 120.570 -0.095 0.000 2.336 42 I HA 0.337 4.507 4.170 0.000 0.000 0.292 42 I C -0.280 175.752 176.117 -0.140 0.000 0.991 42 I CA -0.150 61.082 61.300 -0.114 0.000 1.227 42 I CB 1.671 39.627 38.000 -0.074 0.000 1.366 42 I HN 0.500 nan 8.210 nan 0.000 0.466 43 T N 5.389 119.813 114.554 -0.216 0.000 2.847 43 T HA 0.278 4.628 4.350 0.000 0.000 0.291 43 T C -0.385 174.246 174.700 -0.116 0.000 0.998 43 T CA -0.658 61.321 62.100 -0.203 0.000 0.967 43 T CB 0.975 69.604 68.868 -0.398 0.000 0.954 43 T HN 0.472 nan 8.240 nan 0.000 0.441 44 E N 3.080 123.252 120.200 -0.046 0.000 2.301 44 E HA 0.439 4.789 4.350 0.000 0.000 0.275 44 E C -0.346 176.272 176.600 0.030 0.000 1.030 44 E CA -0.384 56.005 56.400 -0.017 0.000 0.852 44 E CB 1.008 30.698 29.700 -0.016 0.000 1.060 44 E HN 0.511 nan 8.360 nan 0.000 0.401 45 M N 1.867 121.482 119.600 0.025 0.000 2.364 45 M HA 0.435 4.915 4.480 0.000 0.000 0.334 45 M C -0.280 176.046 176.300 0.043 0.000 1.107 45 M CA -0.828 54.517 55.300 0.075 0.000 0.988 45 M CB 1.922 34.552 32.600 0.050 0.000 1.673 45 M HN 0.454 nan 8.290 nan 0.000 0.441 46 A N 2.642 125.468 122.820 0.011 0.000 2.445 46 A HA 0.235 4.555 4.320 0.000 0.000 0.242 46 A C 0.961 178.513 177.584 -0.053 0.000 1.075 46 A CA -0.369 51.594 52.037 -0.124 0.000 0.777 46 A CB 0.345 19.089 19.000 -0.427 0.000 1.013 46 A HN 0.981 nan 8.150 nan 0.000 0.493 47 K N 1.948 122.329 120.400 -0.033 0.000 2.281 47 K HA -0.142 4.178 4.320 0.000 0.000 0.203 47 K C 1.399 178.024 176.600 0.043 0.000 1.046 47 K CA 1.518 57.826 56.287 0.034 0.000 0.938 47 K CB -0.145 32.366 32.500 0.018 0.000 0.737 47 K HN 0.741 nan 8.250 nan 0.000 0.458 48 G N 0.015 108.792 108.800 -0.039 0.000 3.141 48 G HA2 -0.060 3.900 3.960 0.000 0.000 0.218 48 G HA3 -0.060 3.900 3.960 0.000 0.000 0.218 48 G C 0.522 175.534 174.900 0.186 0.000 1.170 48 G CA -0.168 44.945 45.100 0.021 0.000 0.769 48 G HN 0.444 nan 8.290 nan 0.000 0.546 49 H N -1.611 117.516 119.070 0.097 0.000 2.755 49 H HA 0.280 4.836 4.556 0.000 0.000 0.273 49 H C -0.806 174.640 175.328 0.196 0.000 1.055 49 H CA -0.625 55.488 56.048 0.109 0.000 1.191 49 H CB 0.904 30.719 29.762 0.089 0.000 1.536 49 H HN 0.224 nan 8.280 nan 0.000 0.529 50 F N 1.606 121.624 119.950 0.114 0.000 2.477 50 F HA 0.557 5.084 4.527 0.000 0.000 0.335 50 F C -0.098 175.723 175.800 0.034 0.000 1.130 50 F CA -1.022 57.011 58.000 0.057 0.000 0.948 50 F CB 1.317 40.345 39.000 0.047 0.000 1.154 50 F HN -0.085 nan 8.300 nan 0.000 0.439 51 G N 6.337 114.908 108.800 -0.382 0.000 2.448 51 G HA2 0.676 4.636 3.960 0.000 0.000 0.324 51 G HA3 0.676 4.636 3.960 0.000 0.000 0.324 51 G C -1.587 172.957 174.900 -0.593 0.000 1.203 51 G CA -0.718 44.143 45.100 -0.399 0.000 0.954 51 G HN 0.613 nan 8.290 nan 0.000 0.480 52 I N 1.342 121.657 120.570 -0.427 0.000 2.468 52 I HA 0.411 4.581 4.170 0.000 0.000 0.285 52 I C 0.895 176.908 176.117 -0.173 0.000 1.039 52 I CA -0.347 60.757 61.300 -0.326 0.000 1.074 52 I CB 2.004 39.814 38.000 -0.317 0.000 1.228 52 I HN 0.907 nan 8.210 nan 0.000 0.436 53 G N 4.083 112.809 108.800 -0.123 0.000 2.179 53 G HA2 -0.156 3.804 3.960 0.000 0.000 0.257 53 G HA3 -0.156 3.804 3.960 0.000 0.000 0.257 53 G C 0.980 175.837 174.900 -0.071 0.000 1.010 53 G CA 0.492 45.545 45.100 -0.078 0.000 0.736 53 G HN 1.566 nan 8.290 nan 0.000 0.513 54 G N -1.982 106.767 108.800 -0.084 0.000 2.179 54 G HA2 -0.187 3.773 3.960 0.000 0.000 0.260 54 G HA3 -0.187 3.773 3.960 0.000 0.000 0.260 54 G C 0.019 174.880 174.900 -0.065 0.000 0.977 54 G CA 0.967 46.029 45.100 -0.065 0.000 0.641 54 G HN 0.966 nan 8.290 nan 0.000 0.533 55 E N -0.194 119.955 120.200 -0.085 0.000 2.227 55 E HA 0.553 4.903 4.350 0.000 0.000 0.268 55 E C 0.779 177.319 176.600 -0.100 0.000 0.907 55 E CA -0.915 55.441 56.400 -0.073 0.000 0.786 55 E CB 1.277 30.940 29.700 -0.062 0.000 1.191 55 E HN 0.259 nan 8.360 nan 0.000 0.411 56 L N 2.084 123.269 121.223 -0.064 0.000 2.513 56 L HA -0.033 4.307 4.340 0.000 0.000 0.272 56 L C 1.571 178.397 176.870 -0.073 0.000 1.187 56 L CA 0.039 54.847 54.840 -0.054 0.000 0.895 56 L CB 0.467 42.521 42.059 -0.009 0.000 1.147 56 L HN 0.708 nan 8.230 nan 0.000 0.483 57 A N 2.867 125.619 122.820 -0.113 0.000 1.948 57 A HA -0.231 4.089 4.320 0.000 0.000 0.220 57 A C 2.379 179.971 177.584 0.012 0.000 1.177 57 A CA 2.041 54.027 52.037 -0.085 0.000 0.636 57 A CB -0.579 18.429 19.000 0.014 0.000 0.815 57 A HN 0.932 nan 8.150 nan 0.000 0.449 58 S N 0.813 116.535 115.700 0.037 0.000 2.392 58 S HA -0.231 4.239 4.470 0.000 0.000 0.232 58 S C 1.438 176.046 174.600 0.014 0.000 1.041 58 S CA 1.648 59.869 58.200 0.034 0.000 1.026 58 S CB -0.409 62.809 63.200 0.030 0.000 0.845 58 S HN 0.763 nan 8.310 nan 0.000 0.465 59 K N 0.348 120.747 120.400 -0.000 0.000 2.832 59 K HA 0.596 4.916 4.320 0.000 0.000 0.211 59 K C -0.454 176.139 176.600 -0.013 0.000 1.112 59 K CA -0.452 55.832 56.287 -0.005 0.000 1.108 59 K CB 0.470 32.966 32.500 -0.006 0.000 0.899 59 K HN 0.303 nan 8.250 nan 0.000 0.464 60 V N 0.000 119.906 119.914 -0.014 0.000 2.409 60 V HA 0.000 4.120 4.120 0.000 0.000 0.244 60 V CA 0.000 62.288 62.300 -0.020 0.000 1.235 60 V CB 0.000 31.798 31.823 -0.042 0.000 1.184 60 V HN 0.000 nan 8.190 nan 0.000 0.556