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 2fm7_1_F DATA FIRST_RESID 1 DATA SEQUENCE PIAQIHIREG RSDEQKETLI REVSEAISRS LDAPLTSVRV IITEMAKGHF DATA SEQUENCE GIGGELASKV R 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 0.000 177.295 177.300 -0.008 0.000 1.155 1 P CA 0.000 63.097 63.100 -0.006 0.000 0.800 1 P CB 0.000 31.697 31.700 -0.005 0.000 0.726 2 I N 1.204 121.768 120.570 -0.009 0.000 2.493 2 I HA 0.614 4.784 4.170 -0.000 0.000 0.279 2 I C -0.233 175.875 176.117 -0.016 0.000 1.045 2 I CA -0.631 60.661 61.300 -0.013 0.000 1.106 2 I CB 1.831 39.824 38.000 -0.012 0.000 1.216 2 I HN 0.502 nan 8.210 nan 0.000 0.459 3 A N 6.146 128.954 122.820 -0.021 0.000 2.260 3 A HA 0.484 4.804 4.320 -0.000 0.000 0.308 3 A C -0.360 177.198 177.584 -0.044 0.000 1.254 3 A CA -0.372 51.650 52.037 -0.025 0.000 0.874 3 A CB 0.922 19.908 19.000 -0.023 0.000 1.153 3 A HN 0.735 nan 8.150 nan 0.000 0.527 4 Q N 3.047 122.815 119.800 -0.052 0.000 2.340 4 Q HA 0.557 4.897 4.340 -0.000 0.000 0.259 4 Q C -1.419 174.505 176.000 -0.127 0.000 0.964 4 Q CA -0.319 55.419 55.803 -0.108 0.000 0.900 4 Q CB 0.660 29.328 28.738 -0.116 0.000 1.228 4 Q HN 0.725 nan 8.270 nan 0.000 0.449 5 I N 3.974 124.450 120.570 -0.158 0.000 2.312 5 I HA 0.241 4.411 4.170 -0.000 0.000 0.290 5 I C -0.582 175.409 176.117 -0.211 0.000 1.008 5 I CA -0.781 60.442 61.300 -0.128 0.000 1.226 5 I CB 1.027 38.981 38.000 -0.077 0.000 1.371 5 I HN 0.624 nan 8.210 nan 0.000 0.468 6 H N 6.773 125.791 119.070 -0.088 0.000 2.604 6 H HA 0.568 5.124 4.556 -0.000 0.000 0.306 6 H C -0.248 174.973 175.328 -0.178 0.000 1.075 6 H CA -0.244 55.724 56.048 -0.134 0.000 1.357 6 H CB 0.951 30.612 29.762 -0.168 0.000 1.426 6 H HN 0.518 nan 8.280 nan 0.000 0.470 7 I N -0.409 120.126 120.570 -0.059 0.000 2.828 7 I HA 0.562 4.731 4.170 -0.000 0.000 0.302 7 I C -0.541 175.520 176.117 -0.093 0.000 1.101 7 I CA -1.463 59.781 61.300 -0.095 0.000 1.031 7 I CB 2.235 40.202 38.000 -0.056 0.000 1.231 7 I HN 0.300 nan 8.210 nan 0.000 0.427 8 R N 2.962 123.410 120.500 -0.086 0.000 2.537 8 R HA 0.134 4.474 4.340 -0.000 0.000 0.280 8 R C -0.006 176.292 176.300 -0.003 0.000 1.058 8 R CA -0.250 55.837 56.100 -0.021 0.000 1.057 8 R CB 0.476 30.799 30.300 0.038 0.000 0.973 8 R HN 0.750 nan 8.270 nan 0.000 0.438 9 E N 1.140 121.345 120.200 0.007 0.000 2.408 9 E HA 0.235 4.585 4.350 -0.000 0.000 0.259 9 E C 0.289 176.891 176.600 0.004 0.000 1.110 9 E CA -0.080 56.321 56.400 0.003 0.000 0.929 9 E CB 0.669 30.370 29.700 0.002 0.000 0.971 9 E HN 0.735 nan 8.360 nan 0.000 0.438 10 G N 1.612 110.413 108.800 0.000 0.000 2.165 10 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.144 10 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.144 10 G C -0.315 174.585 174.900 0.000 0.000 1.049 10 G CA -0.419 44.682 45.100 0.001 0.000 0.741 10 G HN 0.458 nan 8.290 nan 0.000 0.493 11 R N 0.358 120.857 120.500 -0.002 0.000 2.854 11 R HA 0.711 5.051 4.340 -0.000 0.000 0.271 11 R C 0.686 176.984 176.300 -0.004 0.000 0.994 11 R CA -0.127 55.971 56.100 -0.003 0.000 0.945 11 R CB 1.458 31.755 30.300 -0.005 0.000 1.194 11 R HN 0.400 nan 8.270 nan 0.000 0.476 12 S N 0.174 115.871 115.700 -0.004 0.000 2.579 12 S HA 0.009 4.479 4.470 -0.000 0.000 0.275 12 S C 0.247 174.844 174.600 -0.006 0.000 1.345 12 S CA -0.535 57.663 58.200 -0.004 0.000 1.031 12 S CB 0.752 63.950 63.200 -0.003 0.000 0.892 12 S HN 0.512 nan 8.310 nan 0.000 0.529 13 D N 1.567 121.963 120.400 -0.006 0.000 2.149 13 D HA -0.085 4.555 4.640 -0.000 0.000 0.198 13 D C 1.774 178.070 176.300 -0.007 0.000 0.990 13 D CA 1.580 55.576 54.000 -0.007 0.000 0.839 13 D CB -0.344 40.452 40.800 -0.006 0.000 0.948 13 D HN 0.720 nan 8.370 nan 0.000 0.460 14 E N 0.566 120.762 120.200 -0.006 0.000 2.049 14 E HA -0.217 4.133 4.350 -0.000 0.000 0.198 14 E C 2.016 178.612 176.600 -0.006 0.000 1.007 14 E CA 1.055 57.451 56.400 -0.005 0.000 0.809 14 E CB -0.361 29.336 29.700 -0.004 0.000 0.749 14 E HN 0.365 nan 8.360 nan 0.000 0.450 15 Q N 0.131 119.927 119.800 -0.006 0.000 2.119 15 Q HA -0.146 4.194 4.340 -0.000 0.000 0.201 15 Q C 1.805 177.800 176.000 -0.009 0.000 0.972 15 Q CA 1.363 57.163 55.803 -0.006 0.000 0.847 15 Q CB 0.065 28.800 28.738 -0.005 0.000 0.903 15 Q HN 0.062 nan 8.270 nan 0.000 0.433 16 K N 0.174 120.568 120.400 -0.011 0.000 2.103 16 K HA -0.134 4.186 4.320 -0.000 0.000 0.204 16 K C 1.845 178.435 176.600 -0.015 0.000 1.052 16 K CA 1.171 57.449 56.287 -0.015 0.000 0.945 16 K CB 0.063 32.553 32.500 -0.017 0.000 0.722 16 K HN 0.207 nan 8.250 nan 0.000 0.443 17 E N -0.289 119.904 120.200 -0.012 0.000 2.072 17 E HA -0.155 4.195 4.350 -0.000 0.000 0.191 17 E C 1.425 178.018 176.600 -0.011 0.000 0.985 17 E CA 1.298 57.691 56.400 -0.012 0.000 0.801 17 E CB 0.186 29.881 29.700 -0.009 0.000 0.750 17 E HN 0.196 nan 8.360 nan 0.000 0.452 18 T N 1.308 115.856 114.554 -0.009 0.000 2.821 18 T HA -0.130 4.220 4.350 -0.000 0.000 0.267 18 T C 1.758 176.452 174.700 -0.010 0.000 1.046 18 T CA 0.813 62.908 62.100 -0.008 0.000 1.139 18 T CB -0.183 68.681 68.868 -0.006 0.000 0.871 18 T HN 0.102 nan 8.240 nan 0.000 0.454 19 L N 1.242 122.458 121.223 -0.012 0.000 1.989 19 L HA -0.054 4.286 4.340 -0.000 0.000 0.211 19 L C 2.166 179.027 176.870 -0.016 0.000 1.071 19 L CA 1.677 56.509 54.840 -0.014 0.000 0.749 19 L CB -0.639 41.409 42.059 -0.018 0.000 0.890 19 L HN 0.261 nan 8.230 nan 0.000 0.431 20 I N -0.735 119.825 120.570 -0.018 0.000 2.118 20 I HA -0.397 3.773 4.170 -0.000 0.000 0.241 20 I C 2.791 178.899 176.117 -0.014 0.000 1.070 20 I CA 1.930 63.218 61.300 -0.019 0.000 1.327 20 I CB -0.406 37.583 38.000 -0.019 0.000 1.034 20 I HN 0.348 nan 8.210 nan 0.000 0.405 21 R N 0.762 121.255 120.500 -0.012 0.000 2.080 21 R HA -0.194 4.146 4.340 -0.000 0.000 0.236 21 R C 2.312 178.607 176.300 -0.009 0.000 1.137 21 R CA 1.647 57.741 56.100 -0.009 0.000 0.943 21 R CB -0.097 30.199 30.300 -0.008 0.000 0.846 21 R HN 0.307 nan 8.270 nan 0.000 0.431 22 E N 0.023 120.218 120.200 -0.008 0.000 2.077 22 E HA -0.163 4.187 4.350 -0.000 0.000 0.193 22 E C 2.108 178.704 176.600 -0.007 0.000 0.989 22 E CA 1.345 57.741 56.400 -0.007 0.000 0.800 22 E CB -0.247 29.449 29.700 -0.006 0.000 0.746 22 E HN 0.230 nan 8.360 nan 0.000 0.452 23 V N 1.306 121.214 119.914 -0.009 0.000 2.307 23 V HA -0.213 3.907 4.120 -0.000 0.000 0.245 23 V C 2.462 178.551 176.094 -0.010 0.000 1.045 23 V CA 1.737 64.031 62.300 -0.010 0.000 1.024 23 V CB -0.505 31.310 31.823 -0.014 0.000 0.651 23 V HN 0.183 nan 8.190 nan 0.000 0.449 24 S N -0.605 115.089 115.700 -0.011 0.000 2.370 24 S HA -0.279 4.191 4.470 -0.000 0.000 0.226 24 S C 2.020 176.616 174.600 -0.007 0.000 1.033 24 S CA 1.980 60.174 58.200 -0.010 0.000 1.011 24 S CB -0.256 62.938 63.200 -0.010 0.000 0.852 24 S HN 0.662 nan 8.310 nan 0.000 0.457 25 E N 0.972 121.168 120.200 -0.006 0.000 2.106 25 E HA 0.030 4.380 4.350 -0.000 0.000 0.192 25 E C 2.069 178.667 176.600 -0.004 0.000 0.984 25 E CA 0.937 57.334 56.400 -0.005 0.000 0.806 25 E CB -0.309 29.389 29.700 -0.004 0.000 0.750 25 E HN 0.441 nan 8.360 nan 0.000 0.458 26 A N 0.424 123.242 122.820 -0.004 0.000 1.902 26 A HA -0.172 4.148 4.320 -0.000 0.000 0.217 26 A C 2.200 179.782 177.584 -0.003 0.000 1.181 26 A CA 1.364 53.399 52.037 -0.003 0.000 0.623 26 A CB -0.632 18.366 19.000 -0.003 0.000 0.818 26 A HN 0.297 nan 8.150 nan 0.000 0.443 27 I N -0.366 120.201 120.570 -0.004 0.000 2.163 27 I HA -0.223 3.947 4.170 -0.000 0.000 0.240 27 I C 2.907 179.022 176.117 -0.003 0.000 1.081 27 I CA 1.691 62.988 61.300 -0.004 0.000 1.353 27 I CB -0.280 37.717 38.000 -0.006 0.000 1.054 27 I HN 0.477 nan 8.210 nan 0.000 0.407 28 S N 0.816 116.514 115.700 -0.004 0.000 2.423 28 S HA -0.204 4.266 4.470 -0.000 0.000 0.231 28 S C 2.209 176.807 174.600 -0.003 0.000 1.014 28 S CA 1.077 59.275 58.200 -0.003 0.000 0.965 28 S CB -0.268 62.929 63.200 -0.004 0.000 0.785 28 S HN 0.328 nan 8.310 nan 0.000 0.495 29 R N 0.838 121.336 120.500 -0.002 0.000 2.061 29 R HA -0.051 4.289 4.340 -0.000 0.000 0.230 29 R C 2.404 178.703 176.300 -0.001 0.000 1.140 29 R CA 1.993 58.092 56.100 -0.002 0.000 0.940 29 R CB -0.595 29.703 30.300 -0.002 0.000 0.839 29 R HN 0.608 nan 8.270 nan 0.000 0.429 30 S N 0.530 116.230 115.700 -0.001 0.000 2.453 30 S HA -0.016 4.454 4.470 -0.000 0.000 0.231 30 S C 1.830 176.429 174.600 -0.000 0.000 1.005 30 S CA 0.659 58.859 58.200 -0.001 0.000 0.949 30 S CB -0.022 63.178 63.200 -0.000 0.000 0.774 30 S HN 0.329 nan 8.310 nan 0.000 0.510 31 L N 0.977 122.199 121.223 -0.001 0.000 2.585 31 L HA 0.233 4.573 4.340 -0.000 0.000 0.226 31 L C 0.335 177.205 176.870 -0.001 0.000 1.113 31 L CA 0.183 55.022 54.840 -0.001 0.000 0.876 31 L CB -0.483 41.575 42.059 -0.001 0.000 1.072 31 L HN 0.189 nan 8.230 nan 0.000 0.468 32 D N 0.937 121.336 120.400 -0.001 0.000 2.723 32 D HA -0.163 4.477 4.640 -0.000 0.000 0.236 32 D C 0.036 176.335 176.300 -0.002 0.000 1.138 32 D CA 0.755 54.754 54.000 -0.001 0.000 0.676 32 D CB -0.371 40.428 40.800 -0.001 0.000 1.069 32 D HN 0.385 nan 8.370 nan 0.000 0.430 33 A N 0.267 123.086 122.820 -0.002 0.000 2.325 33 A HA 0.768 5.088 4.320 -0.000 0.000 0.333 33 A C -2.320 175.262 177.584 -0.003 0.000 1.155 33 A CA -1.268 50.767 52.037 -0.002 0.000 0.814 33 A CB 1.080 20.078 19.000 -0.003 0.000 1.206 33 A HN 0.123 nan 8.150 nan 0.000 0.482 34 P HA 0.119 nan 4.420 nan 0.000 0.269 34 P C 0.874 178.172 177.300 -0.004 0.000 1.215 34 P CA -0.349 62.750 63.100 -0.003 0.000 0.780 34 P CB 0.593 32.291 31.700 -0.003 0.000 0.898 35 L N 1.357 122.578 121.223 -0.004 0.000 2.072 35 L HA -0.138 4.202 4.340 -0.000 0.000 0.205 35 L C 1.802 178.669 176.870 -0.005 0.000 1.079 35 L CA 1.759 56.596 54.840 -0.005 0.000 0.752 35 L CB -0.820 41.236 42.059 -0.005 0.000 0.906 35 L HN 0.428 nan 8.230 nan 0.000 0.436 36 T N -0.850 113.701 114.554 -0.005 0.000 2.802 36 T HA -0.178 4.172 4.350 -0.000 0.000 0.269 36 T C 1.799 176.496 174.700 -0.006 0.000 1.062 36 T CA 1.586 63.683 62.100 -0.005 0.000 1.133 36 T CB -0.317 68.548 68.868 -0.004 0.000 0.852 36 T HN 0.540 nan 8.240 nan 0.000 0.485 37 S N 0.381 116.078 115.700 -0.005 0.000 2.558 37 S HA 0.158 4.628 4.470 -0.000 0.000 0.217 37 S C 0.697 175.293 174.600 -0.007 0.000 0.975 37 S CA -0.466 57.730 58.200 -0.005 0.000 0.912 37 S CB -0.350 62.848 63.200 -0.004 0.000 0.776 37 S HN 0.281 nan 8.310 nan 0.000 0.526 38 V N 2.484 122.394 119.914 -0.007 0.000 2.432 38 V HA 0.444 4.564 4.120 -0.000 0.000 0.271 38 V C 0.235 176.323 176.094 -0.011 0.000 1.046 38 V CA -0.435 61.859 62.300 -0.009 0.000 0.945 38 V CB 0.348 32.166 31.823 -0.009 0.000 0.992 38 V HN 0.325 nan 8.190 nan 0.000 0.471 39 R N 3.195 123.688 120.500 -0.013 0.000 2.534 39 R HA 0.749 5.089 4.340 -0.000 0.000 0.301 39 R C -1.482 174.805 176.300 -0.021 0.000 0.961 39 R CA -0.600 55.490 56.100 -0.016 0.000 0.871 39 R CB 2.388 32.679 30.300 -0.015 0.000 1.170 39 R HN 0.567 nan 8.270 nan 0.000 0.446 40 V N 5.345 125.244 119.914 -0.025 0.000 2.444 40 V HA 0.471 4.591 4.120 -0.000 0.000 0.294 40 V C -0.283 175.786 176.094 -0.042 0.000 1.022 40 V CA -0.744 61.537 62.300 -0.033 0.000 0.850 40 V CB 1.739 33.543 31.823 -0.031 0.000 0.992 40 V HN 0.603 nan 8.190 nan 0.000 0.426 41 I N 5.472 126.008 120.570 -0.057 0.000 2.354 41 I HA 0.509 4.678 4.170 -0.000 0.000 0.292 41 I C -0.419 175.636 176.117 -0.104 0.000 0.989 41 I CA -0.323 60.934 61.300 -0.073 0.000 1.188 41 I CB 1.810 39.763 38.000 -0.078 0.000 1.342 41 I HN 0.438 nan 8.210 nan 0.000 0.457 42 I N 5.000 125.512 120.570 -0.096 0.000 2.354 42 I HA 0.323 4.493 4.170 -0.000 0.000 0.292 42 I C -0.431 175.609 176.117 -0.129 0.000 0.989 42 I CA 0.200 61.434 61.300 -0.111 0.000 1.188 42 I CB 1.473 39.430 38.000 -0.071 0.000 1.342 42 I HN 0.550 nan 8.210 nan 0.000 0.457 43 T N 5.966 120.400 114.554 -0.201 0.000 2.833 43 T HA 0.299 4.649 4.350 -0.000 0.000 0.297 43 T C -0.419 174.238 174.700 -0.071 0.000 1.015 43 T CA -0.613 61.383 62.100 -0.174 0.000 0.963 43 T CB 0.738 69.388 68.868 -0.363 0.000 0.955 43 T HN 0.460 nan 8.240 nan 0.000 0.449 44 E N 3.057 123.248 120.200 -0.014 0.000 2.331 44 E HA 0.328 4.678 4.350 -0.000 0.000 0.272 44 E C -0.302 176.331 176.600 0.055 0.000 1.036 44 E CA -0.262 56.144 56.400 0.009 0.000 0.864 44 E CB 0.875 30.578 29.700 0.005 0.000 1.035 44 E HN 0.489 nan 8.360 nan 0.000 0.408 45 M N 2.486 122.110 119.600 0.038 0.000 2.114 45 M HA 0.335 4.815 4.480 -0.000 0.000 0.332 45 M C -0.205 176.136 176.300 0.069 0.000 1.014 45 M CA -0.664 54.681 55.300 0.074 0.000 0.956 45 M CB 1.635 34.231 32.600 -0.006 0.000 1.551 45 M HN 0.475 nan 8.290 nan 0.000 0.427 46 A N 3.167 126.028 122.820 0.067 0.000 2.466 46 A HA 0.151 4.471 4.320 -0.000 0.000 0.238 46 A C 0.987 178.526 177.584 -0.074 0.000 1.074 46 A CA -0.036 51.951 52.037 -0.084 0.000 0.774 46 A CB 0.365 19.165 19.000 -0.334 0.000 1.015 46 A HN 0.951 nan 8.150 nan 0.000 0.498 47 K N 1.385 121.736 120.400 -0.081 0.000 2.113 47 K HA -0.138 4.182 4.320 -0.000 0.000 0.208 47 K C 1.575 178.173 176.600 -0.002 0.000 1.047 47 K CA 1.924 58.202 56.287 -0.016 0.000 0.928 47 K CB -0.098 32.388 32.500 -0.024 0.000 0.716 47 K HN 0.774 nan 8.250 nan 0.000 0.446 48 G N -1.565 107.181 108.800 -0.090 0.000 3.371 48 G HA2 -0.032 3.928 3.960 -0.000 0.000 0.248 48 G HA3 -0.032 3.928 3.960 -0.000 0.000 0.248 48 G C 0.186 175.195 174.900 0.182 0.000 1.161 48 G CA -0.163 44.937 45.100 -0.000 0.000 0.796 48 G HN 0.410 nan 8.290 nan 0.000 0.539 49 H N -1.375 117.748 119.070 0.089 0.000 2.784 49 H HA 0.288 4.844 4.556 -0.000 0.000 0.273 49 H C -1.025 174.413 175.328 0.183 0.000 1.112 49 H CA -0.547 55.561 56.048 0.100 0.000 1.162 49 H CB 0.959 30.769 29.762 0.080 0.000 1.586 49 H HN 0.229 nan 8.280 nan 0.000 0.548 50 F N 1.226 121.235 119.950 0.099 0.000 2.617 50 F HA 0.538 5.065 4.527 0.000 0.000 0.325 50 F C -0.687 175.128 175.800 0.024 0.000 1.179 50 F CA -0.855 57.170 58.000 0.042 0.000 0.965 50 F CB 1.402 40.424 39.000 0.037 0.000 1.232 50 F HN -0.076 nan 8.300 nan 0.000 0.461 51 G N 6.295 114.857 108.800 -0.397 0.000 2.461 51 G HA2 0.655 4.615 3.960 -0.000 0.000 0.323 51 G HA3 0.655 4.615 3.960 -0.000 0.000 0.323 51 G C -1.587 172.974 174.900 -0.565 0.000 1.229 51 G CA -0.716 44.133 45.100 -0.418 0.000 0.941 51 G HN 0.626 nan 8.290 nan 0.000 0.477 52 I N 1.807 122.099 120.570 -0.463 0.000 2.411 52 I HA 0.422 4.592 4.170 -0.000 0.000 0.284 52 I C 0.955 176.970 176.117 -0.169 0.000 1.012 52 I CA -0.229 60.879 61.300 -0.321 0.000 1.119 52 I CB 1.827 39.632 38.000 -0.324 0.000 1.261 52 I HN 0.888 nan 8.210 nan 0.000 0.448 53 G N 4.168 112.901 108.800 -0.113 0.000 2.176 53 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.252 53 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.252 53 G C 0.959 175.818 174.900 -0.067 0.000 1.024 53 G CA 0.372 45.428 45.100 -0.073 0.000 0.755 53 G HN 1.450 nan 8.290 nan 0.000 0.507 54 G N -1.789 106.965 108.800 -0.078 0.000 2.179 54 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.260 54 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.260 54 G C 0.072 174.934 174.900 -0.063 0.000 0.977 54 G CA 1.106 46.170 45.100 -0.060 0.000 0.641 54 G HN 1.017 nan 8.290 nan 0.000 0.533 55 E N -0.736 119.413 120.200 -0.084 0.000 2.299 55 E HA 0.595 4.945 4.350 -0.000 0.000 0.265 55 E C 0.072 176.608 176.600 -0.107 0.000 0.911 55 E CA -1.041 55.314 56.400 -0.075 0.000 0.789 55 E CB 1.801 31.467 29.700 -0.058 0.000 1.246 55 E HN 0.171 nan 8.360 nan 0.000 0.427 56 L N 1.646 122.822 121.223 -0.079 0.000 2.456 56 L HA 0.011 4.351 4.340 -0.000 0.000 0.272 56 L C 1.408 178.209 176.870 -0.114 0.000 1.189 56 L CA 0.154 54.943 54.840 -0.085 0.000 0.846 56 L CB 0.675 42.715 42.059 -0.033 0.000 1.111 56 L HN 0.777 nan 8.230 nan 0.000 0.475 57 A N 2.222 124.939 122.820 -0.171 0.000 1.858 57 A HA -0.186 4.134 4.320 -0.000 0.000 0.216 57 A C 2.274 179.846 177.584 -0.020 0.000 1.190 57 A CA 1.885 53.833 52.037 -0.147 0.000 0.617 57 A CB -0.771 18.132 19.000 -0.162 0.000 0.827 57 A HN 0.890 nan 8.150 nan 0.000 0.443 58 S N 0.528 116.241 115.700 0.023 0.000 2.393 58 S HA -0.350 4.120 4.470 -0.000 0.000 0.234 58 S C 1.822 176.424 174.600 0.002 0.000 1.064 58 S CA 2.052 60.266 58.200 0.024 0.000 1.088 58 S CB -0.458 62.756 63.200 0.022 0.000 0.939 58 S HN 0.605 nan 8.310 nan 0.000 0.448 59 K N 0.830 121.222 120.400 -0.014 0.000 1.963 59 K HA 0.020 4.340 4.320 -0.000 0.000 0.216 59 K C 2.197 178.784 176.600 -0.023 0.000 1.045 59 K CA 1.557 57.833 56.287 -0.019 0.000 0.954 59 K CB -0.741 31.744 32.500 -0.026 0.000 0.732 59 K HN 0.224 nan 8.250 nan 0.000 0.442 60 V N 1.003 120.893 119.914 -0.041 0.000 2.568 60 V HA -0.183 3.937 4.120 -0.000 0.000 0.253 60 V C 0.918 176.996 176.094 -0.026 0.000 1.072 60 V CA 0.814 63.088 62.300 -0.043 0.000 1.084 60 V CB -0.880 30.899 31.823 -0.073 0.000 0.676 60 V HN 0.437 nan 8.190 nan 0.000 0.469 61 R N 0.000 120.492 120.500 -0.014 0.000 2.786 61 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 61 R CA 0.000 56.107 56.100 0.011 0.000 0.921 61 R CB 0.000 30.307 30.300 0.012 0.000 0.687 61 R HN 0.000 nan 8.270 nan 0.000 0.535