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_P DATA FIRST_RESID 1 DATA SEQUENCE PIAQIHILEG RSDEQKETLI REVSEAISRS LDAPLTSVRV IITEMAKGHF DATA SEQUENCE GIGGELASKV RR 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 -0.004 0.000 1.155 1 P CA 0.000 63.098 63.100 -0.003 0.000 0.800 1 P CB 0.000 31.699 31.700 -0.002 0.000 0.726 2 I N 1.139 121.707 120.570 -0.004 0.000 2.439 2 I HA 0.692 4.862 4.170 0.000 0.000 0.285 2 I C -0.207 175.905 176.117 -0.008 0.000 1.021 2 I CA -0.568 60.728 61.300 -0.007 0.000 1.091 2 I CB 1.971 39.967 38.000 -0.006 0.000 1.242 2 I HN 0.556 nan 8.210 nan 0.000 0.439 3 A N 5.985 128.797 122.820 -0.013 0.000 2.330 3 A HA 0.706 5.026 4.320 0.000 0.000 0.327 3 A C -0.762 176.804 177.584 -0.030 0.000 1.155 3 A CA -0.499 51.529 52.037 -0.015 0.000 0.803 3 A CB 1.523 20.514 19.000 -0.015 0.000 1.208 3 A HN 0.711 nan 8.150 nan 0.000 0.477 4 Q N 2.168 121.948 119.800 -0.033 0.000 2.325 4 Q HA 0.646 4.986 4.340 0.000 0.000 0.270 4 Q C -1.846 174.098 176.000 -0.093 0.000 1.020 4 Q CA -0.380 55.376 55.803 -0.079 0.000 0.785 4 Q CB 1.056 29.750 28.738 -0.073 0.000 1.259 4 Q HN 0.685 nan 8.270 nan 0.000 0.452 5 I N 3.253 123.738 120.570 -0.142 0.000 2.378 5 I HA 0.303 4.473 4.170 0.000 0.000 0.291 5 I C -0.818 175.173 176.117 -0.210 0.000 0.992 5 I CA -0.775 60.459 61.300 -0.110 0.000 1.154 5 I CB 1.548 39.509 38.000 -0.065 0.000 1.315 5 I HN 0.651 nan 8.210 nan 0.000 0.448 6 H N 6.566 125.591 119.070 -0.075 0.000 2.556 6 H HA 0.612 5.168 4.556 0.000 0.000 0.310 6 H C -0.386 174.847 175.328 -0.158 0.000 1.057 6 H CA -0.381 55.599 56.048 -0.113 0.000 1.264 6 H CB 0.906 30.586 29.762 -0.136 0.000 1.404 6 H HN 0.477 nan 8.280 nan 0.000 0.462 7 I N 0.153 120.689 120.570 -0.057 0.000 2.934 7 I HA 0.431 4.601 4.170 0.000 0.000 0.306 7 I C -0.884 175.177 176.117 -0.094 0.000 1.110 7 I CA -1.275 59.971 61.300 -0.090 0.000 1.019 7 I CB 2.009 39.972 38.000 -0.061 0.000 1.227 7 I HN 0.325 nan 8.210 nan 0.000 0.434 8 L N 3.046 124.210 121.223 -0.098 0.000 2.439 8 L HA 0.214 4.554 4.340 0.000 0.000 0.269 8 L C 0.858 177.712 176.870 -0.027 0.000 1.179 8 L CA -0.176 54.630 54.840 -0.056 0.000 0.828 8 L CB 0.778 42.825 42.059 -0.020 0.000 1.106 8 L HN 0.777 nan 8.230 nan 0.000 0.467 9 E N 1.912 122.104 120.200 -0.014 0.000 2.422 9 E HA 0.227 4.577 4.350 0.000 0.000 0.260 9 E C 0.619 177.214 176.600 -0.009 0.000 1.108 9 E CA 0.309 56.702 56.400 -0.012 0.000 0.943 9 E CB 0.761 30.454 29.700 -0.012 0.000 0.961 9 E HN 0.796 nan 8.360 nan 0.000 0.443 10 G N 1.702 110.497 108.800 -0.009 0.000 2.367 10 G HA2 -0.167 3.793 3.960 0.000 0.000 0.181 10 G HA3 -0.167 3.793 3.960 0.000 0.000 0.181 10 G C 0.081 174.977 174.900 -0.007 0.000 1.000 10 G CA -0.267 44.829 45.100 -0.006 0.000 0.693 10 G HN 0.460 nan 8.290 nan 0.000 0.480 11 R N 1.676 122.170 120.500 -0.010 0.000 2.560 11 R HA 0.666 5.006 4.340 0.000 0.000 0.270 11 R C 1.112 177.406 176.300 -0.009 0.000 1.074 11 R CA 0.441 56.535 56.100 -0.010 0.000 1.140 11 R CB 0.992 31.284 30.300 -0.013 0.000 1.073 11 R HN 0.485 nan 8.270 nan 0.000 0.527 12 S N -0.035 115.660 115.700 -0.008 0.000 2.645 12 S HA 0.136 4.606 4.470 0.000 0.000 0.266 12 S C 0.249 174.844 174.600 -0.009 0.000 1.258 12 S CA -0.632 57.563 58.200 -0.008 0.000 0.990 12 S CB 0.915 64.111 63.200 -0.006 0.000 0.967 12 S HN 0.488 nan 8.310 nan 0.000 0.556 13 D N 0.814 121.209 120.400 -0.009 0.000 2.178 13 D HA -0.030 4.610 4.640 0.000 0.000 0.201 13 D C 1.751 178.045 176.300 -0.010 0.000 0.980 13 D CA 1.305 55.299 54.000 -0.010 0.000 0.842 13 D CB -0.285 40.510 40.800 -0.009 0.000 0.948 13 D HN 0.693 nan 8.370 nan 0.000 0.472 14 E N 0.503 120.698 120.200 -0.008 0.000 2.051 14 E HA -0.140 4.210 4.350 0.000 0.000 0.192 14 E C 2.146 178.740 176.600 -0.008 0.000 0.991 14 E CA 0.876 57.272 56.400 -0.007 0.000 0.799 14 E CB -0.156 29.540 29.700 -0.006 0.000 0.748 14 E HN 0.364 nan 8.360 nan 0.000 0.449 15 Q N 0.383 120.178 119.800 -0.009 0.000 2.096 15 Q HA -0.162 4.178 4.340 0.000 0.000 0.204 15 Q C 1.976 177.968 176.000 -0.012 0.000 0.982 15 Q CA 1.327 57.124 55.803 -0.009 0.000 0.850 15 Q CB -0.134 28.598 28.738 -0.009 0.000 0.901 15 Q HN 0.204 nan 8.270 nan 0.000 0.422 16 K N 0.488 120.880 120.400 -0.014 0.000 2.217 16 K HA -0.114 4.206 4.320 0.000 0.000 0.202 16 K C 1.875 178.464 176.600 -0.017 0.000 1.051 16 K CA 0.662 56.938 56.287 -0.018 0.000 0.952 16 K CB 0.036 32.524 32.500 -0.020 0.000 0.736 16 K HN 0.236 nan 8.250 nan 0.000 0.453 17 E N 0.433 120.624 120.200 -0.014 0.000 2.152 17 E HA -0.107 4.243 4.350 0.000 0.000 0.192 17 E C 1.491 178.084 176.600 -0.012 0.000 0.983 17 E CA 1.034 57.427 56.400 -0.013 0.000 0.818 17 E CB 0.246 29.939 29.700 -0.010 0.000 0.758 17 E HN 0.200 nan 8.360 nan 0.000 0.467 18 T N 1.387 115.934 114.554 -0.011 0.000 2.812 18 T HA -0.118 4.232 4.350 0.000 0.000 0.264 18 T C 1.798 176.491 174.700 -0.011 0.000 1.042 18 T CA 0.654 62.748 62.100 -0.009 0.000 1.140 18 T CB -0.168 68.695 68.868 -0.008 0.000 0.870 18 T HN 0.090 nan 8.240 nan 0.000 0.445 19 L N 1.254 122.469 121.223 -0.013 0.000 2.012 19 L HA 0.001 4.341 4.340 0.000 0.000 0.210 19 L C 2.115 178.975 176.870 -0.016 0.000 1.073 19 L CA 1.625 56.457 54.840 -0.015 0.000 0.748 19 L CB -0.608 41.440 42.059 -0.019 0.000 0.891 19 L HN 0.262 nan 8.230 nan 0.000 0.431 20 I N -0.937 119.623 120.570 -0.018 0.000 2.286 20 I HA -0.277 3.893 4.170 0.000 0.000 0.248 20 I C 2.763 178.872 176.117 -0.014 0.000 1.115 20 I CA 1.255 62.544 61.300 -0.018 0.000 1.392 20 I CB -0.347 37.642 38.000 -0.019 0.000 1.065 20 I HN 0.322 nan 8.210 nan 0.000 0.418 21 R N 0.646 121.139 120.500 -0.012 0.000 2.062 21 R HA -0.121 4.219 4.340 0.000 0.000 0.226 21 R C 2.193 178.488 176.300 -0.008 0.000 1.125 21 R CA 1.095 57.190 56.100 -0.009 0.000 0.966 21 R CB 0.010 30.306 30.300 -0.008 0.000 0.861 21 R HN 0.266 nan 8.270 nan 0.000 0.433 22 E N 0.291 120.486 120.200 -0.008 0.000 2.058 22 E HA -0.153 4.197 4.350 0.000 0.000 0.194 22 E C 2.052 178.648 176.600 -0.007 0.000 0.997 22 E CA 1.160 57.556 56.400 -0.006 0.000 0.801 22 E CB -0.245 29.451 29.700 -0.006 0.000 0.746 22 E HN 0.156 nan 8.360 nan 0.000 0.450 23 V N 1.195 121.104 119.914 -0.008 0.000 2.427 23 V HA -0.183 3.937 4.120 0.000 0.000 0.248 23 V C 2.392 178.481 176.094 -0.008 0.000 1.051 23 V CA 1.569 63.864 62.300 -0.008 0.000 1.048 23 V CB -0.326 31.490 31.823 -0.012 0.000 0.666 23 V HN 0.178 nan 8.190 nan 0.000 0.456 24 S N -0.634 115.060 115.700 -0.009 0.000 2.383 24 S HA -0.161 4.309 4.470 0.000 0.000 0.227 24 S C 1.917 176.513 174.600 -0.006 0.000 1.026 24 S CA 1.224 59.419 58.200 -0.008 0.000 0.981 24 S CB -0.181 63.014 63.200 -0.009 0.000 0.818 24 S HN 0.660 nan 8.310 nan 0.000 0.472 25 E N 1.532 121.729 120.200 -0.005 0.000 2.047 25 E HA -0.056 4.294 4.350 0.000 0.000 0.191 25 E C 2.449 179.048 176.600 -0.003 0.000 0.987 25 E CA 1.027 57.425 56.400 -0.004 0.000 0.799 25 E CB -0.422 29.276 29.700 -0.004 0.000 0.752 25 E HN 0.485 nan 8.360 nan 0.000 0.449 26 A N 1.769 124.588 122.820 -0.003 0.000 1.917 26 A HA -0.202 4.118 4.320 0.000 0.000 0.219 26 A C 2.297 179.880 177.584 -0.002 0.000 1.182 26 A CA 1.370 53.406 52.037 -0.002 0.000 0.633 26 A CB -0.757 18.242 19.000 -0.002 0.000 0.819 26 A HN 0.149 nan 8.150 nan 0.000 0.448 27 I N -0.829 119.740 120.570 -0.003 0.000 2.202 27 I HA -0.209 3.961 4.170 0.000 0.000 0.242 27 I C 2.885 179.001 176.117 -0.002 0.000 1.091 27 I CA 1.515 62.813 61.300 -0.002 0.000 1.368 27 I CB -0.303 37.695 38.000 -0.003 0.000 1.058 27 I HN 0.461 nan 8.210 nan 0.000 0.410 28 S N 0.710 116.408 115.700 -0.003 0.000 2.370 28 S HA -0.241 4.229 4.470 0.000 0.000 0.226 28 S C 2.237 176.836 174.600 -0.002 0.000 1.033 28 S CA 1.492 59.690 58.200 -0.002 0.000 1.011 28 S CB -0.219 62.979 63.200 -0.003 0.000 0.852 28 S HN 0.278 nan 8.310 nan 0.000 0.457 29 R N 0.296 120.796 120.500 -0.001 0.000 2.070 29 R HA -0.023 4.318 4.340 0.000 0.000 0.232 29 R C 2.697 178.997 176.300 -0.000 0.000 1.138 29 R CA 1.877 57.976 56.100 -0.001 0.000 0.936 29 R CB -0.585 29.714 30.300 -0.001 0.000 0.839 29 R HN 0.444 nan 8.270 nan 0.000 0.429 30 S N 0.614 116.313 115.700 -0.000 0.000 2.370 30 S HA -0.118 4.352 4.470 0.000 0.000 0.226 30 S C 1.641 176.242 174.600 0.001 0.000 1.033 30 S CA 1.170 59.370 58.200 0.000 0.000 1.011 30 S CB -0.079 63.121 63.200 0.001 0.000 0.852 30 S HN 0.300 nan 8.310 nan 0.000 0.457 31 L N 0.708 121.931 121.223 0.000 0.000 2.640 31 L HA 0.232 4.572 4.340 0.000 0.000 0.230 31 L C 0.165 177.035 176.870 -0.000 0.000 1.123 31 L CA 0.024 54.864 54.840 0.000 0.000 0.900 31 L CB -0.221 41.838 42.059 0.000 0.000 1.146 31 L HN 0.155 nan 8.230 nan 0.000 0.484 32 D N 1.494 121.894 120.400 -0.000 0.000 2.723 32 D HA -0.156 4.484 4.640 0.000 0.000 0.236 32 D C 0.156 176.456 176.300 -0.001 0.000 1.138 32 D CA 0.781 54.781 54.000 -0.000 0.000 0.676 32 D CB -0.128 40.672 40.800 -0.000 0.000 1.069 32 D HN 0.396 nan 8.370 nan 0.000 0.430 33 A N 0.961 123.780 122.820 -0.001 0.000 2.325 33 A HA 0.683 5.003 4.320 0.000 0.000 0.333 33 A C -2.269 175.314 177.584 -0.002 0.000 1.155 33 A CA -1.144 50.892 52.037 -0.001 0.000 0.814 33 A CB 1.271 20.271 19.000 -0.001 0.000 1.206 33 A HN -0.010 nan 8.150 nan 0.000 0.482 34 P HA -0.008 nan 4.420 nan 0.000 0.263 34 P C 0.895 178.193 177.300 -0.003 0.000 1.195 34 P CA -0.215 62.883 63.100 -0.002 0.000 0.762 34 P CB 0.587 32.285 31.700 -0.002 0.000 0.799 35 L N 4.928 126.149 121.223 -0.003 0.000 2.051 35 L HA -0.213 4.127 4.340 0.000 0.000 0.214 35 L C 2.294 179.161 176.870 -0.004 0.000 1.076 35 L CA 2.925 57.763 54.840 -0.004 0.000 0.758 35 L CB -1.843 40.213 42.059 -0.004 0.000 0.890 35 L HN 0.528 nan 8.230 nan 0.000 0.433 36 T N -3.916 110.635 114.554 -0.004 0.000 3.077 36 T HA -0.104 4.246 4.350 0.000 0.000 0.269 36 T C 1.747 176.444 174.700 -0.004 0.000 1.146 36 T CA 1.088 63.185 62.100 -0.004 0.000 1.091 36 T CB -0.751 68.115 68.868 -0.004 0.000 0.892 36 T HN 0.572 nan 8.240 nan 0.000 0.533 37 S N 0.036 115.733 115.700 -0.004 0.000 2.524 37 S HA 0.265 4.735 4.470 0.000 0.000 0.216 37 S C 0.523 175.120 174.600 -0.005 0.000 0.987 37 S CA -0.538 57.660 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 0.341 nan 8.310 nan 0.000 0.521 38 V N 2.468 122.379 119.914 -0.006 0.000 2.530 38 V HA 0.509 4.629 4.120 0.000 0.000 0.282 38 V C 0.141 176.229 176.094 -0.009 0.000 1.048 38 V CA -0.363 61.933 62.300 -0.007 0.000 0.997 38 V CB 0.638 32.457 31.823 -0.007 0.000 0.987 38 V HN 0.275 nan 8.190 nan 0.000 0.477 39 R N 3.031 123.525 120.500 -0.010 0.000 2.480 39 R HA 0.736 5.076 4.340 0.000 0.000 0.306 39 R C -1.348 174.942 176.300 -0.017 0.000 0.958 39 R CA -0.330 55.763 56.100 -0.013 0.000 0.861 39 R CB 2.059 32.352 30.300 -0.012 0.000 1.171 39 R HN 0.556 nan 8.270 nan 0.000 0.445 40 V N 5.311 125.212 119.914 -0.021 0.000 2.540 40 V HA 0.558 4.679 4.120 0.000 0.000 0.302 40 V C -0.348 175.723 176.094 -0.038 0.000 1.035 40 V CA -0.702 61.581 62.300 -0.029 0.000 0.873 40 V CB 2.009 33.816 31.823 -0.027 0.000 0.992 40 V HN 0.632 nan 8.190 nan 0.000 0.428 41 I N 5.357 125.896 120.570 -0.052 0.000 2.418 41 I HA 0.501 4.671 4.170 0.000 0.000 0.287 41 I C -0.626 175.431 176.117 -0.099 0.000 1.008 41 I CA -0.335 60.925 61.300 -0.067 0.000 1.104 41 I CB 1.916 39.873 38.000 -0.071 0.000 1.264 41 I HN 0.421 nan 8.210 nan 0.000 0.438 42 I N 5.248 125.763 120.570 -0.092 0.000 2.392 42 I HA 0.365 4.535 4.170 0.000 0.000 0.295 42 I C -0.265 175.771 176.117 -0.135 0.000 0.985 42 I CA -0.158 61.075 61.300 -0.112 0.000 1.221 42 I CB 1.788 39.743 38.000 -0.074 0.000 1.366 42 I HN 0.489 nan 8.210 nan 0.000 0.467 43 T N 5.218 119.652 114.554 -0.201 0.000 2.906 43 T HA 0.271 4.621 4.350 0.000 0.000 0.302 43 T C -0.494 174.145 174.700 -0.100 0.000 1.002 43 T CA -0.687 61.300 62.100 -0.188 0.000 0.988 43 T CB 0.921 69.551 68.868 -0.396 0.000 0.972 43 T HN 0.465 nan 8.240 nan 0.000 0.447 44 E N 3.270 123.449 120.200 -0.035 0.000 2.301 44 E HA 0.458 4.808 4.350 0.000 0.000 0.275 44 E C -0.360 176.264 176.600 0.041 0.000 1.030 44 E CA -0.400 55.996 56.400 -0.007 0.000 0.852 44 E CB 1.121 30.815 29.700 -0.009 0.000 1.060 44 E HN 0.513 nan 8.360 nan 0.000 0.401 45 M N 1.719 121.340 119.600 0.035 0.000 2.383 45 M HA 0.446 4.926 4.480 0.000 0.000 0.325 45 M C -0.281 176.051 176.300 0.053 0.000 1.092 45 M CA -0.855 54.495 55.300 0.083 0.000 0.961 45 M CB 1.947 34.578 32.600 0.051 0.000 1.672 45 M HN 0.455 nan 8.290 nan 0.000 0.438 46 A N 2.476 125.318 122.820 0.037 0.000 2.407 46 A HA 0.252 4.572 4.320 0.000 0.000 0.248 46 A C 0.948 178.518 177.584 -0.024 0.000 1.082 46 A CA -0.388 51.587 52.037 -0.103 0.000 0.785 46 A CB 0.357 19.099 19.000 -0.430 0.000 1.020 46 A HN 0.975 nan 8.150 nan 0.000 0.489 47 K N 1.929 122.319 120.400 -0.016 0.000 2.211 47 K HA -0.147 4.174 4.320 0.000 0.000 0.204 47 K C 1.363 178.002 176.600 0.065 0.000 1.047 47 K CA 1.551 57.868 56.287 0.049 0.000 0.935 47 K CB -0.113 32.403 32.500 0.026 0.000 0.728 47 K HN 0.751 nan 8.250 nan 0.000 0.452 48 G N -0.165 108.629 108.800 -0.009 0.000 3.284 48 G HA2 -0.032 3.928 3.960 0.000 0.000 0.236 48 G HA3 -0.032 3.928 3.960 0.000 0.000 0.236 48 G C 0.431 175.446 174.900 0.191 0.000 1.158 48 G CA -0.236 44.887 45.100 0.039 0.000 0.774 48 G HN 0.427 nan 8.290 nan 0.000 0.545 49 H N -1.392 117.738 119.070 0.099 0.000 2.784 49 H HA 0.279 4.835 4.556 0.000 0.000 0.273 49 H C -0.920 174.523 175.328 0.193 0.000 1.112 49 H CA -0.579 55.533 56.048 0.106 0.000 1.162 49 H CB 0.922 30.736 29.762 0.086 0.000 1.586 49 H HN 0.225 nan 8.280 nan 0.000 0.548 50 F N 1.486 121.502 119.950 0.111 0.000 2.499 50 F HA 0.548 5.075 4.527 0.000 0.000 0.333 50 F C -0.222 175.596 175.800 0.031 0.000 1.138 50 F CA -0.942 57.089 58.000 0.052 0.000 0.945 50 F CB 1.301 40.328 39.000 0.044 0.000 1.181 50 F HN -0.080 nan 8.300 nan 0.000 0.435 51 G N 6.277 114.830 108.800 -0.412 0.000 2.416 51 G HA2 0.670 4.630 3.960 0.000 0.000 0.329 51 G HA3 0.670 4.630 3.960 0.000 0.000 0.329 51 G C -1.555 172.969 174.900 -0.626 0.000 1.173 51 G CA -0.710 44.135 45.100 -0.425 0.000 0.929 51 G HN 0.621 nan 8.290 nan 0.000 0.475 52 I N 1.316 121.616 120.570 -0.449 0.000 2.468 52 I HA 0.412 4.582 4.170 0.000 0.000 0.285 52 I C 0.919 176.929 176.117 -0.178 0.000 1.039 52 I CA -0.297 60.801 61.300 -0.337 0.000 1.074 52 I CB 2.008 39.823 38.000 -0.309 0.000 1.228 52 I HN 0.896 nan 8.210 nan 0.000 0.436 53 G N 4.153 112.878 108.800 -0.126 0.000 2.225 53 G HA2 -0.156 3.804 3.960 0.000 0.000 0.267 53 G HA3 -0.156 3.804 3.960 0.000 0.000 0.267 53 G C 0.956 175.811 174.900 -0.074 0.000 1.024 53 G CA 0.514 45.566 45.100 -0.080 0.000 0.784 53 G HN 1.564 nan 8.290 nan 0.000 0.507 54 G N -1.772 106.974 108.800 -0.089 0.000 2.157 54 G HA2 -0.157 3.803 3.960 0.000 0.000 0.248 54 G HA3 -0.157 3.803 3.960 0.000 0.000 0.248 54 G C -0.063 174.795 174.900 -0.069 0.000 0.979 54 G CA 0.996 46.054 45.100 -0.069 0.000 0.650 54 G HN 1.134 nan 8.290 nan 0.000 0.529 55 E N -0.633 119.512 120.200 -0.092 0.000 2.317 55 E HA 0.564 4.914 4.350 0.000 0.000 0.270 55 E C 0.481 177.020 176.600 -0.102 0.000 0.885 55 E CA -1.078 55.276 56.400 -0.077 0.000 0.760 55 E CB 1.631 31.295 29.700 -0.060 0.000 1.227 55 E HN 0.188 nan 8.360 nan 0.000 0.434 56 L N 2.122 123.307 121.223 -0.063 0.000 2.559 56 L HA -0.068 4.272 4.340 0.000 0.000 0.282 56 L C 1.464 178.298 176.870 -0.060 0.000 1.232 56 L CA 0.148 54.959 54.840 -0.049 0.000 0.885 56 L CB 0.253 42.309 42.059 -0.005 0.000 1.131 56 L HN 0.828 nan 8.230 nan 0.000 0.498 57 A N 2.410 125.191 122.820 -0.065 0.000 2.024 57 A HA -0.182 4.138 4.320 0.000 0.000 0.220 57 A C 2.349 179.956 177.584 0.038 0.000 1.164 57 A CA 1.786 53.816 52.037 -0.012 0.000 0.643 57 A CB -0.454 18.656 19.000 0.183 0.000 0.806 57 A HN 0.926 nan 8.150 nan 0.000 0.451 58 S N 0.749 116.473 115.700 0.040 0.000 2.368 58 S HA -0.167 4.303 4.470 0.000 0.000 0.224 58 S C 1.508 176.117 174.600 0.015 0.000 1.029 58 S CA 1.329 59.549 58.200 0.032 0.000 0.988 58 S CB -0.426 62.790 63.200 0.027 0.000 0.838 58 S HN 0.699 nan 8.310 nan 0.000 0.462 59 K N 0.340 120.741 120.400 0.002 0.000 2.437 59 K HA 0.434 4.754 4.320 0.000 0.000 0.198 59 K C 0.645 177.240 176.600 -0.008 0.000 1.024 59 K CA 0.139 56.424 56.287 -0.003 0.000 1.148 59 K CB 0.577 33.072 32.500 -0.007 0.000 0.860 59 K HN 0.310 nan 8.250 nan 0.000 0.515 60 V N 0.401 120.310 119.914 -0.009 0.000 3.432 60 V HA 0.203 4.323 4.120 0.000 0.000 0.290 60 V C -0.671 175.422 176.094 -0.002 0.000 1.591 60 V CA -0.226 62.066 62.300 -0.012 0.000 1.069 60 V CB 0.349 32.154 31.823 -0.031 0.000 0.892 60 V HN 0.214 nan 8.190 nan 0.000 0.436 61 R N -0.156 120.351 120.500 0.011 0.000 2.781 61 R HA 0.541 4.881 4.340 0.000 0.000 0.269 61 R C -0.438 175.880 176.300 0.030 0.000 1.025 61 R CA -0.954 55.161 56.100 0.024 0.000 0.914 61 R CB 1.332 31.657 30.300 0.041 0.000 1.236 61 R HN 0.007 nan 8.270 nan 0.000 0.465 62 R N 0.000 120.519 120.500 0.031 0.000 0.000 62 R HA 0.000 4.340 4.340 0.000 0.000 0.000 62 R CA 0.000 56.117 56.100 0.028 0.000 0.000 62 R CB 0.000 30.316 30.300 0.027 0.000 0.000 62 R HN 0.000 nan 8.270 nan 0.000 0.000