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_D 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 -0.005 0.000 0.800 1 P CB 0.000 31.697 31.700 -0.005 0.000 0.726 2 I N 1.185 121.750 120.570 -0.008 0.000 2.493 2 I HA 0.617 4.787 4.170 -0.000 0.000 0.279 2 I C -0.244 175.864 176.117 -0.014 0.000 1.045 2 I CA -0.636 60.657 61.300 -0.012 0.000 1.106 2 I CB 1.839 39.833 38.000 -0.010 0.000 1.216 2 I HN 0.497 nan 8.210 nan 0.000 0.459 3 A N 6.105 128.913 122.820 -0.020 0.000 2.274 3 A HA 0.496 4.816 4.320 -0.000 0.000 0.309 3 A C -0.371 177.188 177.584 -0.042 0.000 1.226 3 A CA -0.373 51.649 52.037 -0.024 0.000 0.853 3 A CB 0.947 19.933 19.000 -0.022 0.000 1.146 3 A HN 0.736 nan 8.150 nan 0.000 0.518 4 Q N 3.079 122.849 119.800 -0.049 0.000 2.347 4 Q HA 0.562 4.902 4.340 -0.000 0.000 0.262 4 Q C -1.462 174.465 176.000 -0.121 0.000 0.980 4 Q CA -0.322 55.420 55.803 -0.102 0.000 0.867 4 Q CB 0.675 29.349 28.738 -0.107 0.000 1.242 4 Q HN 0.725 nan 8.270 nan 0.000 0.453 5 I N 3.947 124.426 120.570 -0.152 0.000 2.321 5 I HA 0.243 4.413 4.170 -0.000 0.000 0.291 5 I C -0.582 175.409 176.117 -0.209 0.000 0.998 5 I CA -0.786 60.439 61.300 -0.124 0.000 1.227 5 I CB 1.035 38.989 38.000 -0.077 0.000 1.368 5 I HN 0.626 nan 8.210 nan 0.000 0.466 6 H N 6.796 125.812 119.070 -0.090 0.000 2.604 6 H HA 0.569 5.125 4.556 -0.000 0.000 0.306 6 H C -0.260 174.958 175.328 -0.182 0.000 1.075 6 H CA -0.236 55.731 56.048 -0.136 0.000 1.357 6 H CB 0.931 30.591 29.762 -0.170 0.000 1.426 6 H HN 0.513 nan 8.280 nan 0.000 0.470 7 I N -0.435 120.095 120.570 -0.068 0.000 2.828 7 I HA 0.531 4.701 4.170 -0.000 0.000 0.302 7 I C -0.469 175.587 176.117 -0.102 0.000 1.101 7 I CA -1.378 59.860 61.300 -0.102 0.000 1.031 7 I CB 2.174 40.136 38.000 -0.064 0.000 1.231 7 I HN 0.311 nan 8.210 nan 0.000 0.427 8 R N 3.107 123.550 120.500 -0.096 0.000 2.570 8 R HA 0.108 4.448 4.340 -0.000 0.000 0.277 8 R C 0.049 176.337 176.300 -0.019 0.000 1.039 8 R CA -0.200 55.881 56.100 -0.032 0.000 1.065 8 R CB 0.576 30.895 30.300 0.031 0.000 0.964 8 R HN 0.792 nan 8.270 nan 0.000 0.428 9 E N 0.817 121.008 120.200 -0.015 0.000 2.408 9 E HA 0.209 4.559 4.350 -0.000 0.000 0.259 9 E C 0.304 176.898 176.600 -0.011 0.000 1.110 9 E CA -0.039 56.349 56.400 -0.020 0.000 0.929 9 E CB 0.699 30.380 29.700 -0.031 0.000 0.971 9 E HN 0.758 nan 8.360 nan 0.000 0.438 10 G N 1.992 110.784 108.800 -0.013 0.000 2.207 10 G HA2 -0.105 3.855 3.960 -0.000 0.000 0.193 10 G HA3 -0.105 3.855 3.960 -0.000 0.000 0.193 10 G C -0.385 174.511 174.900 -0.007 0.000 1.050 10 G CA -0.438 44.657 45.100 -0.008 0.000 0.780 10 G HN 0.472 nan 8.290 nan 0.000 0.504 11 R N 0.490 120.984 120.500 -0.010 0.000 2.744 11 R HA 0.671 5.011 4.340 -0.000 0.000 0.279 11 R C 0.540 176.834 176.300 -0.010 0.000 0.977 11 R CA -0.199 55.896 56.100 -0.009 0.000 0.906 11 R CB 1.598 31.892 30.300 -0.011 0.000 1.197 11 R HN 0.413 nan 8.270 nan 0.000 0.463 12 S N 0.537 116.232 115.700 -0.008 0.000 2.563 12 S HA -0.029 4.441 4.470 -0.000 0.000 0.284 12 S C 0.356 174.950 174.600 -0.010 0.000 1.331 12 S CA -0.476 57.719 58.200 -0.008 0.000 1.047 12 S CB 0.642 63.838 63.200 -0.006 0.000 0.859 12 S HN 0.521 nan 8.310 nan 0.000 0.514 13 D N 1.985 122.379 120.400 -0.010 0.000 2.133 13 D HA -0.142 4.498 4.640 -0.000 0.000 0.192 13 D C 1.789 178.082 176.300 -0.010 0.000 1.001 13 D CA 1.951 55.944 54.000 -0.011 0.000 0.844 13 D CB -0.485 40.309 40.800 -0.009 0.000 0.944 13 D HN 0.785 nan 8.370 nan 0.000 0.447 14 E N 0.426 120.621 120.200 -0.009 0.000 2.086 14 E HA -0.232 4.118 4.350 -0.000 0.000 0.200 14 E C 2.035 178.630 176.600 -0.009 0.000 1.012 14 E CA 1.259 57.654 56.400 -0.008 0.000 0.812 14 E CB -0.226 29.471 29.700 -0.006 0.000 0.743 14 E HN 0.395 nan 8.360 nan 0.000 0.453 15 Q N 0.018 119.813 119.800 -0.009 0.000 2.096 15 Q HA -0.099 4.241 4.340 -0.000 0.000 0.197 15 Q C 1.805 177.797 176.000 -0.012 0.000 0.964 15 Q CA 1.114 56.912 55.803 -0.009 0.000 0.838 15 Q CB 0.105 28.838 28.738 -0.008 0.000 0.906 15 Q HN 0.056 nan 8.270 nan 0.000 0.444 16 K N 0.402 120.793 120.400 -0.015 0.000 2.097 16 K HA -0.150 4.170 4.320 -0.000 0.000 0.206 16 K C 1.857 178.446 176.600 -0.018 0.000 1.049 16 K CA 1.312 57.588 56.287 -0.019 0.000 0.933 16 K CB 0.070 32.558 32.500 -0.021 0.000 0.717 16 K HN 0.220 nan 8.250 nan 0.000 0.442 17 E N -0.467 119.724 120.200 -0.015 0.000 2.077 17 E HA -0.162 4.188 4.350 -0.000 0.000 0.193 17 E C 1.672 178.264 176.600 -0.013 0.000 0.989 17 E CA 1.509 57.901 56.400 -0.014 0.000 0.800 17 E CB 0.118 29.811 29.700 -0.011 0.000 0.746 17 E HN 0.276 nan 8.360 nan 0.000 0.452 18 T N 1.317 115.864 114.554 -0.011 0.000 2.821 18 T HA -0.130 4.220 4.350 -0.000 0.000 0.267 18 T C 1.799 176.492 174.700 -0.011 0.000 1.046 18 T CA 0.648 62.742 62.100 -0.010 0.000 1.139 18 T CB -0.181 68.682 68.868 -0.008 0.000 0.871 18 T HN 0.063 nan 8.240 nan 0.000 0.454 19 L N 1.259 122.473 121.223 -0.014 0.000 1.989 19 L HA -0.050 4.290 4.340 -0.000 0.000 0.211 19 L C 2.178 179.037 176.870 -0.017 0.000 1.071 19 L CA 1.644 56.474 54.840 -0.016 0.000 0.749 19 L CB -0.646 41.401 42.059 -0.020 0.000 0.890 19 L HN 0.251 nan 8.230 nan 0.000 0.431 20 I N -0.738 119.821 120.570 -0.019 0.000 2.091 20 I HA -0.397 3.773 4.170 -0.000 0.000 0.239 20 I C 2.787 178.894 176.117 -0.016 0.000 1.061 20 I CA 1.927 63.215 61.300 -0.020 0.000 1.317 20 I CB -0.408 37.580 38.000 -0.021 0.000 1.031 20 I HN 0.346 nan 8.210 nan 0.000 0.401 21 R N 0.791 121.283 120.500 -0.013 0.000 2.080 21 R HA -0.201 4.139 4.340 -0.000 0.000 0.236 21 R C 2.312 178.606 176.300 -0.009 0.000 1.137 21 R CA 1.707 57.800 56.100 -0.010 0.000 0.943 21 R CB -0.113 30.181 30.300 -0.009 0.000 0.846 21 R HN 0.311 nan 8.270 nan 0.000 0.431 22 E N 0.001 120.195 120.200 -0.009 0.000 2.085 22 E HA -0.170 4.180 4.350 -0.000 0.000 0.194 22 E C 2.100 178.696 176.600 -0.008 0.000 0.994 22 E CA 1.409 57.804 56.400 -0.008 0.000 0.801 22 E CB -0.258 29.438 29.700 -0.007 0.000 0.743 22 E HN 0.242 nan 8.360 nan 0.000 0.453 23 V N 1.234 121.142 119.914 -0.010 0.000 2.358 23 V HA -0.191 3.929 4.120 -0.000 0.000 0.246 23 V C 2.453 178.541 176.094 -0.010 0.000 1.047 23 V CA 1.620 63.914 62.300 -0.011 0.000 1.035 23 V CB -0.438 31.377 31.823 -0.015 0.000 0.658 23 V HN 0.177 nan 8.190 nan 0.000 0.452 24 S N -0.601 115.093 115.700 -0.011 0.000 2.370 24 S HA -0.211 4.259 4.470 -0.000 0.000 0.226 24 S C 2.001 176.596 174.600 -0.008 0.000 1.033 24 S CA 1.439 59.633 58.200 -0.010 0.000 1.011 24 S CB -0.267 62.926 63.200 -0.011 0.000 0.852 24 S HN 0.596 nan 8.310 nan 0.000 0.457 25 E N 1.102 121.298 120.200 -0.007 0.000 2.072 25 E HA -0.037 4.313 4.350 -0.000 0.000 0.191 25 E C 2.386 178.984 176.600 -0.004 0.000 0.985 25 E CA 0.966 57.362 56.400 -0.005 0.000 0.801 25 E CB -0.386 29.311 29.700 -0.005 0.000 0.750 25 E HN 0.477 nan 8.360 nan 0.000 0.452 26 A N 1.371 124.189 122.820 -0.005 0.000 1.908 26 A HA -0.174 4.146 4.320 -0.000 0.000 0.218 26 A C 2.294 179.876 177.584 -0.003 0.000 1.181 26 A CA 1.177 53.212 52.037 -0.004 0.000 0.627 26 A CB -0.651 18.347 19.000 -0.003 0.000 0.818 26 A HN 0.148 nan 8.150 nan 0.000 0.445 27 I N -0.596 119.972 120.570 -0.004 0.000 2.113 27 I HA -0.237 3.933 4.170 -0.000 0.000 0.238 27 I C 2.923 179.038 176.117 -0.004 0.000 1.070 27 I CA 1.632 62.930 61.300 -0.004 0.000 1.332 27 I CB -0.366 37.631 38.000 -0.006 0.000 1.044 27 I HN 0.469 nan 8.210 nan 0.000 0.402 28 S N 0.922 116.620 115.700 -0.004 0.000 2.359 28 S HA -0.281 4.189 4.470 -0.000 0.000 0.224 28 S C 2.283 176.881 174.600 -0.003 0.000 1.035 28 S CA 1.717 59.915 58.200 -0.004 0.000 1.018 28 S CB -0.355 62.842 63.200 -0.004 0.000 0.876 28 S HN 0.320 nan 8.310 nan 0.000 0.448 29 R N 0.570 121.068 120.500 -0.003 0.000 2.082 29 R HA -0.094 4.246 4.340 -0.000 0.000 0.234 29 R C 2.423 178.722 176.300 -0.001 0.000 1.136 29 R CA 2.245 58.344 56.100 -0.002 0.000 0.935 29 R CB -0.666 29.633 30.300 -0.002 0.000 0.842 29 R HN 0.626 nan 8.270 nan 0.000 0.430 30 S N 0.380 116.079 115.700 -0.001 0.000 2.481 30 S HA -0.014 4.456 4.470 -0.000 0.000 0.231 30 S C 1.761 176.361 174.600 -0.000 0.000 0.996 30 S CA 0.669 58.868 58.200 -0.001 0.000 0.942 30 S CB 0.030 63.230 63.200 -0.000 0.000 0.768 30 S HN 0.342 nan 8.310 nan 0.000 0.520 31 L N 1.085 122.308 121.223 -0.001 0.000 2.640 31 L HA 0.255 4.595 4.340 -0.000 0.000 0.230 31 L C 0.219 177.088 176.870 -0.001 0.000 1.123 31 L CA 0.090 54.930 54.840 -0.001 0.000 0.900 31 L CB -0.499 41.560 42.059 -0.001 0.000 1.146 31 L HN 0.194 nan 8.230 nan 0.000 0.484 32 D N 1.288 121.687 120.400 -0.001 0.000 2.705 32 D HA -0.168 4.472 4.640 -0.000 0.000 0.240 32 D C -0.142 176.157 176.300 -0.001 0.000 1.137 32 D CA 0.759 54.758 54.000 -0.001 0.000 0.677 32 D CB -0.310 40.489 40.800 -0.001 0.000 1.049 32 D HN 0.393 nan 8.370 nan 0.000 0.427 33 A N 0.947 123.766 122.820 -0.002 0.000 2.374 33 A HA 0.781 5.101 4.320 -0.000 0.000 0.317 33 A C -2.553 175.029 177.584 -0.003 0.000 1.094 33 A CA -1.425 50.611 52.037 -0.002 0.000 0.765 33 A CB 1.435 20.433 19.000 -0.002 0.000 1.268 33 A HN 0.140 nan 8.150 nan 0.000 0.438 34 P HA 0.129 nan 4.420 nan 0.000 0.271 34 P C 1.082 178.380 177.300 -0.004 0.000 1.216 34 P CA -0.308 62.790 63.100 -0.003 0.000 0.771 34 P CB 0.619 32.318 31.700 -0.003 0.000 0.864 35 L N 2.260 123.480 121.223 -0.004 0.000 1.990 35 L HA -0.234 4.106 4.340 -0.000 0.000 0.213 35 L C 1.849 178.716 176.870 -0.005 0.000 1.072 35 L CA 2.423 57.260 54.840 -0.005 0.000 0.755 35 L CB -1.080 40.976 42.059 -0.005 0.000 0.889 35 L HN 0.453 nan 8.230 nan 0.000 0.432 36 T N -1.221 113.330 114.554 -0.005 0.000 2.755 36 T HA -0.235 4.115 4.350 -0.000 0.000 0.266 36 T C 1.729 176.425 174.700 -0.005 0.000 1.041 36 T CA 1.670 63.767 62.100 -0.005 0.000 1.147 36 T CB -0.574 68.292 68.868 -0.004 0.000 0.847 36 T HN 0.594 nan 8.240 nan 0.000 0.478 37 S N 0.327 116.024 115.700 -0.005 0.000 2.528 37 S HA 0.185 4.655 4.470 -0.000 0.000 0.219 37 S C 0.713 175.309 174.600 -0.006 0.000 0.985 37 S CA -0.474 57.723 58.200 -0.005 0.000 0.914 37 S CB -0.393 62.805 63.200 -0.004 0.000 0.776 37 S HN 0.338 nan 8.310 nan 0.000 0.526 38 V N 2.436 122.346 119.914 -0.007 0.000 2.455 38 V HA 0.442 4.562 4.120 -0.000 0.000 0.273 38 V C 0.246 176.333 176.094 -0.011 0.000 1.045 38 V CA -0.394 61.901 62.300 -0.009 0.000 0.976 38 V CB 0.354 32.172 31.823 -0.008 0.000 0.993 38 V HN 0.330 nan 8.190 nan 0.000 0.475 39 R N 3.190 123.683 120.500 -0.013 0.000 2.513 39 R HA 0.725 5.065 4.340 -0.000 0.000 0.301 39 R C -1.531 174.756 176.300 -0.021 0.000 0.968 39 R CA -0.579 55.511 56.100 -0.016 0.000 0.872 39 R CB 2.392 32.683 30.300 -0.015 0.000 1.177 39 R HN 0.562 nan 8.270 nan 0.000 0.444 40 V N 5.527 125.426 119.914 -0.025 0.000 2.409 40 V HA 0.455 4.575 4.120 -0.000 0.000 0.291 40 V C -0.260 175.809 176.094 -0.042 0.000 1.020 40 V CA -0.703 61.578 62.300 -0.033 0.000 0.848 40 V CB 1.740 33.544 31.823 -0.031 0.000 0.990 40 V HN 0.611 nan 8.190 nan 0.000 0.430 41 I N 5.603 126.139 120.570 -0.056 0.000 2.339 41 I HA 0.449 4.619 4.170 -0.000 0.000 0.290 41 I C -0.259 175.797 176.117 -0.102 0.000 0.994 41 I CA -0.262 60.995 61.300 -0.072 0.000 1.191 41 I CB 1.698 39.652 38.000 -0.076 0.000 1.343 41 I HN 0.443 nan 8.210 nan 0.000 0.458 42 I N 5.756 126.270 120.570 -0.094 0.000 2.287 42 I HA 0.144 4.314 4.170 -0.000 0.000 0.290 42 I C 0.451 176.486 176.117 -0.136 0.000 1.069 42 I CA 0.119 61.352 61.300 -0.112 0.000 1.237 42 I CB 0.910 38.866 38.000 -0.074 0.000 1.418 42 I HN 0.590 nan 8.210 nan 0.000 0.481 43 T N 4.466 118.846 114.554 -0.289 0.000 2.794 43 T HA 0.396 4.745 4.350 -0.000 0.000 0.280 43 T C -0.138 174.489 174.700 -0.122 0.000 0.987 43 T CA -0.641 61.330 62.100 -0.215 0.000 0.993 43 T CB 0.985 69.712 68.868 -0.236 0.000 0.939 43 T HN 0.486 nan 8.240 nan 0.000 0.449 44 E N 3.336 123.517 120.200 -0.032 0.000 2.343 44 E HA 0.317 4.667 4.350 -0.000 0.000 0.269 44 E C -0.342 176.271 176.600 0.022 0.000 1.047 44 E CA -0.393 55.998 56.400 -0.015 0.000 0.874 44 E CB 1.049 30.736 29.700 -0.022 0.000 1.033 44 E HN 0.636 nan 8.360 nan 0.000 0.409 45 M N 2.426 122.028 119.600 0.003 0.000 2.114 45 M HA 0.329 4.809 4.480 -0.000 0.000 0.332 45 M C -0.279 176.014 176.300 -0.012 0.000 1.014 45 M CA -0.624 54.691 55.300 0.025 0.000 0.956 45 M CB 1.686 34.273 32.600 -0.022 0.000 1.551 45 M HN 0.501 nan 8.290 nan 0.000 0.427 46 A N 3.153 125.910 122.820 -0.106 0.000 2.466 46 A HA 0.146 4.466 4.320 -0.000 0.000 0.238 46 A C 0.918 178.396 177.584 -0.177 0.000 1.074 46 A CA 0.025 51.891 52.037 -0.285 0.000 0.774 46 A CB 0.351 18.885 19.000 -0.776 0.000 1.015 46 A HN 0.957 nan 8.150 nan 0.000 0.498 47 K N 1.136 121.463 120.400 -0.123 0.000 2.281 47 K HA -0.103 4.217 4.320 -0.000 0.000 0.203 47 K C 1.473 178.097 176.600 0.040 0.000 1.046 47 K CA 1.538 57.818 56.287 -0.012 0.000 0.938 47 K CB -0.001 32.494 32.500 -0.009 0.000 0.737 47 K HN 0.772 nan 8.250 nan 0.000 0.458 48 G N -1.363 107.461 108.800 0.040 0.000 3.434 48 G HA2 -0.010 3.950 3.960 -0.000 0.000 0.258 48 G HA3 -0.010 3.950 3.960 -0.000 0.000 0.258 48 G C 0.211 175.349 174.900 0.396 0.000 1.128 48 G CA -0.239 44.975 45.100 0.191 0.000 0.792 48 G HN 0.393 nan 8.290 nan 0.000 0.539 49 H N -1.259 117.864 119.070 0.088 0.000 2.784 49 H HA 0.273 4.829 4.556 -0.000 0.000 0.273 49 H C -0.952 174.485 175.328 0.182 0.000 1.112 49 H CA -0.544 55.564 56.048 0.100 0.000 1.162 49 H CB 1.028 30.839 29.762 0.081 0.000 1.586 49 H HN 0.233 nan 8.280 nan 0.000 0.548 50 F N 1.440 121.452 119.950 0.103 0.000 2.562 50 F HA 0.555 5.082 4.527 0.000 0.000 0.319 50 F C -0.632 175.183 175.800 0.025 0.000 1.154 50 F CA -0.884 57.142 58.000 0.043 0.000 0.931 50 F CB 1.555 40.576 39.000 0.035 0.000 1.198 50 F HN -0.074 nan 8.300 nan 0.000 0.444 51 G N 6.405 114.948 108.800 -0.429 0.000 2.513 51 G HA2 0.648 4.608 3.960 -0.000 0.000 0.317 51 G HA3 0.648 4.608 3.960 -0.000 0.000 0.317 51 G C -1.615 172.945 174.900 -0.565 0.000 1.277 51 G CA -0.708 44.135 45.100 -0.428 0.000 0.955 51 G HN 0.629 nan 8.290 nan 0.000 0.484 52 I N 1.794 122.090 120.570 -0.456 0.000 2.411 52 I HA 0.434 4.604 4.170 -0.000 0.000 0.284 52 I C 0.999 177.018 176.117 -0.163 0.000 1.012 52 I CA -0.195 60.922 61.300 -0.305 0.000 1.119 52 I CB 1.844 39.669 38.000 -0.292 0.000 1.261 52 I HN 0.880 nan 8.210 nan 0.000 0.448 53 G N 4.214 112.948 108.800 -0.110 0.000 2.198 53 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.260 53 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.260 53 G C 0.978 175.837 174.900 -0.067 0.000 1.025 53 G CA 0.409 45.466 45.100 -0.072 0.000 0.769 53 G HN 1.460 nan 8.290 nan 0.000 0.507 54 G N -2.890 105.864 108.800 -0.078 0.000 2.179 54 G HA2 0.331 4.291 3.960 -0.000 0.000 0.260 54 G HA3 0.331 4.291 3.960 -0.000 0.000 0.260 54 G C 0.433 175.293 174.900 -0.066 0.000 0.977 54 G CA 1.637 46.699 45.100 -0.062 0.000 0.641 54 G HN 2.257 nan 8.290 nan 0.000 0.533 55 E N 0.281 120.429 120.200 -0.087 0.000 2.250 55 E HA 0.813 5.163 4.350 -0.000 0.000 0.269 55 E C 0.382 176.915 176.600 -0.112 0.000 1.018 55 E CA -0.548 55.802 56.400 -0.082 0.000 0.873 55 E CB 0.851 30.505 29.700 -0.078 0.000 1.134 55 E HN 0.766 nan 8.360 nan 0.000 0.403 56 L N 1.220 122.395 121.223 -0.080 0.000 2.426 56 L HA 0.387 4.727 4.340 -0.000 0.000 0.271 56 L C 1.948 178.749 176.870 -0.115 0.000 1.169 56 L CA 0.140 54.930 54.840 -0.084 0.000 0.836 56 L CB 1.278 43.321 42.059 -0.026 0.000 1.112 56 L HN 0.933 nan 8.230 nan 0.000 0.465 57 A N 2.312 125.026 122.820 -0.176 0.000 1.858 57 A HA -0.165 4.155 4.320 -0.000 0.000 0.216 57 A C 2.267 179.837 177.584 -0.023 0.000 1.190 57 A CA 1.836 53.779 52.037 -0.156 0.000 0.617 57 A CB -0.594 18.292 19.000 -0.191 0.000 0.827 57 A HN 0.844 nan 8.150 nan 0.000 0.443 58 S N 0.029 115.743 115.700 0.023 0.000 2.457 58 S HA -0.368 4.102 4.470 -0.000 0.000 0.269 58 S C 1.896 176.500 174.600 0.008 0.000 1.139 58 S CA 2.412 60.629 58.200 0.027 0.000 1.176 58 S CB -0.433 62.782 63.200 0.026 0.000 1.088 58 S HN 0.684 nan 8.310 nan 0.000 0.443 59 K N 0.543 120.938 120.400 -0.009 0.000 1.975 59 K HA 0.138 4.458 4.320 -0.000 0.000 0.210 59 K C 2.282 178.873 176.600 -0.016 0.000 1.041 59 K CA 1.341 57.621 56.287 -0.013 0.000 0.942 59 K CB -0.747 31.741 32.500 -0.020 0.000 0.729 59 K HN 0.338 nan 8.250 nan 0.000 0.439 60 V N 1.302 121.197 119.914 -0.031 0.000 3.241 60 V HA -0.089 4.031 4.120 -0.000 0.000 0.269 60 V C 0.469 176.553 176.094 -0.016 0.000 1.151 60 V CA 0.772 63.054 62.300 -0.030 0.000 1.158 60 V CB -0.958 30.834 31.823 -0.051 0.000 0.764 60 V HN 0.327 nan 8.190 nan 0.000 0.508 61 R N 0.000 120.497 120.500 -0.004 0.000 2.786 61 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 61 R CA 0.000 56.110 56.100 0.016 0.000 0.921 61 R CB 0.000 30.310 30.300 0.016 0.000 0.687 61 R HN 0.000 nan 8.270 nan 0.000 0.535