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 1rp3_1_B DATA FIRST_RESID 2 DATA SEQUENCE VNRIELSRLI GLLLETXXXX XXXXXXSGTN KIEDKVTLSK IAQELSKNDV DATA SEQUENCE EEKDLEKKVK ELKEKIEKGE YEVSDEKVVK GLIEFFT 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 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.093 176.094 -0.001 0.000 1.182 2 V CA 0.000 62.300 62.300 -0.001 0.000 1.235 2 V CB 0.000 31.823 31.823 -0.001 0.000 1.184 3 N N 1.314 120.013 118.700 -0.001 0.000 2.747 3 N HA 0.336 5.076 4.740 0.000 0.000 0.252 3 N C 0.793 176.303 175.510 -0.001 0.000 1.352 3 N CA 1.439 54.489 53.050 -0.001 0.000 0.960 3 N CB 0.006 38.493 38.487 -0.001 0.000 1.303 3 N HN 1.002 nan 8.380 nan 0.000 0.518 4 R N -0.467 120.032 120.500 -0.001 0.000 2.433 4 R HA -0.001 4.339 4.340 0.000 0.000 0.029 4 R C 1.554 177.853 176.300 -0.001 0.000 0.820 4 R CA 0.405 56.504 56.100 -0.001 0.000 3.313 4 R CB -0.970 29.330 30.300 -0.001 0.000 0.894 4 R HN 0.157 nan 8.270 nan 0.000 0.556 5 I N 1.607 122.177 120.570 -0.001 0.000 2.252 5 I HA -0.123 4.046 4.170 0.000 0.000 0.245 5 I C 2.646 178.762 176.117 -0.001 0.000 1.102 5 I CA 2.059 63.358 61.300 -0.001 0.000 1.385 5 I CB -0.010 37.990 38.000 -0.001 0.000 1.064 5 I HN 0.611 nan 8.210 nan 0.000 0.414 6 E N 1.618 121.817 120.200 -0.001 0.000 2.072 6 E HA -0.162 4.188 4.350 0.000 0.000 0.191 6 E C 2.178 178.778 176.600 -0.001 0.000 0.985 6 E CA 1.338 57.738 56.400 -0.001 0.000 0.801 6 E CB -0.292 29.408 29.700 -0.001 0.000 0.750 6 E HN 0.380 nan 8.360 nan 0.000 0.452 7 L N 0.045 121.267 121.223 -0.001 0.000 2.012 7 L HA -0.183 4.157 4.340 0.000 0.000 0.210 7 L C 2.646 179.515 176.870 -0.002 0.000 1.073 7 L CA 1.541 56.380 54.840 -0.002 0.000 0.748 7 L CB -0.704 41.353 42.059 -0.002 0.000 0.891 7 L HN 0.201 nan 8.230 nan 0.000 0.431 8 S N -0.424 115.275 115.700 -0.002 0.000 2.382 8 S HA -0.223 4.247 4.470 0.000 0.000 0.228 8 S C 2.193 176.792 174.600 -0.001 0.000 1.027 8 S CA 1.270 59.470 58.200 -0.002 0.000 0.991 8 S CB -0.163 63.037 63.200 -0.001 0.000 0.823 8 S HN 0.303 nan 8.310 nan 0.000 0.469 9 R N 0.121 120.620 120.500 -0.001 0.000 2.073 9 R HA 0.080 4.420 4.340 0.000 0.000 0.229 9 R C 2.328 178.628 176.300 -0.001 0.000 1.120 9 R CA 1.248 57.348 56.100 -0.001 0.000 0.967 9 R CB -0.386 29.914 30.300 -0.001 0.000 0.862 9 R HN 0.438 nan 8.270 nan 0.000 0.436 10 L N 0.509 121.732 121.223 -0.001 0.000 2.046 10 L HA -0.177 4.163 4.340 0.000 0.000 0.208 10 L C 2.446 179.315 176.870 -0.002 0.000 1.077 10 L CA 1.179 56.018 54.840 -0.001 0.000 0.747 10 L CB -0.304 41.754 42.059 -0.002 0.000 0.896 10 L HN 0.241 nan 8.230 nan 0.000 0.432 11 I N -0.259 120.310 120.570 -0.002 0.000 2.286 11 I HA -0.226 3.944 4.170 0.000 0.000 0.248 11 I C 2.580 178.696 176.117 -0.002 0.000 1.115 11 I CA 1.370 62.669 61.300 -0.002 0.000 1.392 11 I CB -0.782 37.217 38.000 -0.002 0.000 1.065 11 I HN 0.300 nan 8.210 nan 0.000 0.418 12 G N 1.035 109.834 108.800 -0.001 0.000 2.442 12 G HA2 -0.196 3.764 3.960 0.000 0.000 0.219 12 G HA3 -0.196 3.764 3.960 0.000 0.000 0.219 12 G C 1.682 176.581 174.900 -0.001 0.000 1.141 12 G CA 0.475 45.575 45.100 -0.001 0.000 0.763 12 G HN 0.277 nan 8.290 nan 0.000 0.554 13 L N -0.639 120.584 121.223 -0.001 0.000 2.093 13 L HA 0.015 4.355 4.340 0.000 0.000 0.208 13 L C 2.733 179.602 176.870 -0.001 0.000 1.085 13 L CA 0.229 55.068 54.840 -0.001 0.000 0.755 13 L CB -0.440 41.619 42.059 -0.001 0.000 0.904 13 L HN 0.163 nan 8.230 nan 0.000 0.435 14 L N -0.242 120.980 121.223 -0.001 0.000 1.994 14 L HA -0.182 4.158 4.340 0.000 0.000 0.208 14 L C 2.159 179.028 176.870 -0.001 0.000 1.071 14 L CA 1.737 56.576 54.840 -0.001 0.000 0.745 14 L CB -0.489 41.568 42.059 -0.002 0.000 0.892 14 L HN 0.103 nan 8.230 nan 0.000 0.431 15 L N -0.059 121.163 121.223 -0.002 0.000 2.551 15 L HA -0.019 4.321 4.340 0.000 0.000 0.228 15 L C 2.526 179.395 176.870 -0.001 0.000 1.153 15 L CA 1.552 56.391 54.840 -0.001 0.000 0.851 15 L CB -1.547 40.511 42.059 -0.002 0.000 0.959 15 L HN 0.444 nan 8.230 nan 0.000 0.451 16 E N -0.746 119.453 120.200 -0.001 0.000 2.442 16 E HA 0.071 4.421 4.350 0.000 0.000 0.195 16 E C 1.240 177.840 176.600 -0.001 0.000 1.030 16 E CA 0.870 57.270 56.400 -0.001 0.000 0.869 16 E CB -0.616 29.084 29.700 -0.001 0.000 0.857 16 E HN 0.544 nan 8.360 nan 0.000 0.505 29 G N 0.658 109.458 108.800 -0.000 0.000 2.370 29 G HA2 0.439 4.399 3.960 0.000 0.000 0.174 29 G HA3 0.439 4.399 3.960 0.000 0.000 0.174 29 G C 1.040 175.940 174.900 -0.000 0.000 1.002 29 G CA 0.919 46.019 45.100 -0.000 0.000 0.730 29 G HN 2.531 nan 8.290 nan 0.000 0.497 30 T N -1.655 112.899 114.554 -0.000 0.000 2.702 30 T HA 0.327 4.677 4.350 0.000 0.000 0.487 30 T C 1.973 176.673 174.700 -0.000 0.000 0.797 30 T CA 1.853 63.953 62.100 -0.000 0.000 2.578 30 T CB -2.339 66.529 68.868 0.000 0.000 1.695 30 T HN 2.242 nan 8.240 nan 0.000 0.564 31 N N 1.470 120.170 118.700 -0.000 0.000 2.036 31 N HA 0.060 4.800 4.740 0.000 0.000 0.192 31 N C 2.598 178.108 175.510 -0.000 0.000 1.055 31 N CA 4.278 57.328 53.050 -0.000 0.000 0.897 31 N CB -1.446 37.040 38.487 -0.000 0.000 1.071 31 N HN 2.328 nan 8.380 nan 0.000 0.553 32 K N 0.501 120.901 120.400 -0.000 0.000 2.137 32 K HA -0.239 4.081 4.320 0.000 0.000 0.216 32 K C 2.234 178.834 176.600 0.000 0.000 1.052 32 K CA 2.569 58.856 56.287 0.000 0.000 0.939 32 K CB -1.616 30.885 32.500 0.000 0.000 0.724 32 K HN 0.835 nan 8.250 nan 0.000 0.465 33 I N -0.749 119.821 120.570 0.000 0.000 2.133 33 I HA -0.187 3.983 4.170 0.000 0.000 0.238 33 I C 2.664 178.781 176.117 0.000 0.000 1.074 33 I CA 1.824 63.124 61.300 0.000 0.000 1.342 33 I CB -0.673 37.328 38.000 0.000 0.000 1.053 33 I HN 0.415 nan 8.210 nan 0.000 0.404 34 E N 1.335 121.535 120.200 -0.000 0.000 2.085 34 E HA -0.229 4.121 4.350 0.000 0.000 0.194 34 E C 1.847 178.447 176.600 -0.000 0.000 0.994 34 E CA 1.683 58.083 56.400 -0.000 0.000 0.801 34 E CB -0.109 29.591 29.700 -0.000 0.000 0.743 34 E HN 0.485 nan 8.360 nan 0.000 0.453 35 D N 0.178 120.578 120.400 -0.001 0.000 2.144 35 D HA -0.151 4.489 4.640 0.000 0.000 0.199 35 D C 2.082 178.381 176.300 -0.001 0.000 0.984 35 D CA 1.825 55.825 54.000 -0.001 0.000 0.834 35 D CB -0.339 40.461 40.800 -0.001 0.000 0.955 35 D HN 0.182 nan 8.370 nan 0.000 0.465 36 K N 0.873 121.273 120.400 -0.000 0.000 2.063 36 K HA -0.103 4.217 4.320 0.000 0.000 0.208 36 K C 2.329 178.928 176.600 -0.000 0.000 1.048 36 K CA 1.315 57.601 56.287 -0.000 0.000 0.928 36 K CB -1.170 31.330 32.500 0.000 0.000 0.713 36 K HN 0.128 nan 8.250 nan 0.000 0.442 37 V N 1.358 121.271 119.914 -0.000 0.000 2.323 37 V HA -0.213 3.907 4.120 0.000 0.000 0.244 37 V C 2.745 178.839 176.094 -0.001 0.000 1.041 37 V CA 2.319 64.618 62.300 -0.000 0.000 1.025 37 V CB -0.489 31.334 31.823 -0.000 0.000 0.656 37 V HN 0.676 nan 8.190 nan 0.000 0.451 38 T N 0.563 115.116 114.554 -0.001 0.000 2.720 38 T HA -0.168 4.182 4.350 0.000 0.000 0.268 38 T C 1.904 176.604 174.700 -0.001 0.000 1.037 38 T CA 1.589 63.689 62.100 -0.001 0.000 1.144 38 T CB -0.328 68.540 68.868 -0.001 0.000 0.864 38 T HN 0.274 nan 8.240 nan 0.000 0.444 39 L N 0.765 121.987 121.223 -0.001 0.000 2.046 39 L HA -0.117 4.223 4.340 0.000 0.000 0.208 39 L C 2.884 179.753 176.870 -0.002 0.000 1.077 39 L CA 1.112 55.951 54.840 -0.002 0.000 0.747 39 L CB -0.563 41.494 42.059 -0.002 0.000 0.896 39 L HN 0.273 nan 8.230 nan 0.000 0.432 40 S N -0.254 115.445 115.700 -0.001 0.000 2.368 40 S HA -0.193 4.277 4.470 0.000 0.000 0.225 40 S C 2.011 176.610 174.600 -0.001 0.000 1.030 40 S CA 1.340 59.539 58.200 -0.001 0.000 0.999 40 S CB -0.011 63.189 63.200 -0.000 0.000 0.844 40 S HN 0.325 nan 8.310 nan 0.000 0.459 41 K N 0.448 120.847 120.400 -0.001 0.000 2.057 41 K HA 0.016 4.336 4.320 0.000 0.000 0.207 41 K C 2.031 178.630 176.600 -0.001 0.000 1.049 41 K CA 1.504 57.791 56.287 -0.001 0.000 0.931 41 K CB -0.326 32.173 32.500 -0.001 0.000 0.714 41 K HN 0.436 nan 8.250 nan 0.000 0.440 42 I N 1.096 121.665 120.570 -0.002 0.000 2.226 42 I HA -0.286 3.884 4.170 0.000 0.000 0.245 42 I C 2.526 178.641 176.117 -0.002 0.000 1.100 42 I CA 1.120 62.418 61.300 -0.002 0.000 1.374 42 I CB -0.418 37.580 38.000 -0.003 0.000 1.057 42 I HN 0.150 nan 8.210 nan 0.000 0.413 43 A N 0.222 123.040 122.820 -0.002 0.000 1.902 43 A HA -0.250 4.070 4.320 0.000 0.000 0.217 43 A C 2.244 179.827 177.584 -0.002 0.000 1.181 43 A CA 1.503 53.538 52.037 -0.002 0.000 0.623 43 A CB -0.585 18.414 19.000 -0.002 0.000 0.818 43 A HN 0.471 nan 8.150 nan 0.000 0.443 44 Q N -0.688 119.111 119.800 -0.001 0.000 2.124 44 Q HA -0.170 4.170 4.340 0.000 0.000 0.202 44 Q C 1.909 177.909 176.000 -0.001 0.000 0.977 44 Q CA 1.375 57.177 55.803 -0.001 0.000 0.850 44 Q CB -0.132 28.606 28.738 -0.001 0.000 0.901 44 Q HN 0.587 nan 8.270 nan 0.000 0.429 45 E N 0.625 120.824 120.200 -0.001 0.000 2.106 45 E HA -0.108 4.242 4.350 0.000 0.000 0.192 45 E C 2.018 178.617 176.600 -0.002 0.000 0.984 45 E CA 0.798 57.197 56.400 -0.001 0.000 0.806 45 E CB -0.037 29.662 29.700 -0.001 0.000 0.750 45 E HN 0.402 nan 8.360 nan 0.000 0.458 46 L N 0.888 122.110 121.223 -0.002 0.000 2.291 46 L HA -0.051 4.289 4.340 0.000 0.000 0.214 46 L C 1.632 178.501 176.870 -0.002 0.000 1.120 46 L CA 1.087 55.925 54.840 -0.002 0.000 0.799 46 L CB -0.115 41.942 42.059 -0.003 0.000 0.925 46 L HN 0.036 nan 8.230 nan 0.000 0.446 47 S N -2.262 113.437 115.700 -0.001 0.000 2.711 47 S HA 0.257 4.727 4.470 0.000 0.000 0.247 47 S C 1.357 175.957 174.600 -0.001 0.000 1.079 47 S CA 0.090 58.290 58.200 -0.001 0.000 1.050 47 S CB 0.538 63.737 63.200 -0.001 0.000 0.885 47 S HN 0.218 nan 8.310 nan 0.000 0.498 48 K N 2.669 123.069 120.400 -0.001 0.000 1.984 48 K HA 0.084 4.404 4.320 0.000 0.000 0.209 48 K C 1.147 177.747 176.600 -0.000 0.000 1.046 48 K CA 1.438 57.725 56.287 -0.001 0.000 0.934 48 K CB -1.048 31.451 32.500 -0.001 0.000 0.717 48 K HN 0.536 nan 8.250 nan 0.000 0.438 49 N N 2.036 120.736 118.700 -0.000 0.000 2.802 49 N HA 0.098 4.838 4.740 0.000 0.000 0.288 49 N C -1.262 174.248 175.510 -0.000 0.000 1.268 49 N CA -0.158 52.892 53.050 -0.000 0.000 1.035 49 N CB 0.273 38.760 38.487 -0.000 0.000 1.353 49 N HN 0.376 nan 8.380 nan 0.000 0.522 50 D N 0.393 120.793 120.400 -0.000 0.000 2.325 50 D HA 0.224 4.864 4.640 0.000 0.000 0.251 50 D C 0.734 177.034 176.300 0.000 0.000 1.196 50 D CA 0.052 54.052 54.000 0.000 0.000 0.866 50 D CB 1.182 41.982 40.800 0.000 0.000 1.101 50 D HN 0.203 nan 8.370 nan 0.000 0.476 51 V N 1.175 121.089 119.914 0.000 0.000 2.711 51 V HA 0.394 4.514 4.120 0.000 0.000 0.335 51 V C 1.505 177.599 176.094 0.000 0.000 1.235 51 V CA 0.349 62.649 62.300 0.000 0.000 1.250 51 V CB -0.134 31.689 31.823 -0.000 0.000 1.469 51 V HN 0.519 nan 8.190 nan 0.000 0.646 52 E N 0.923 121.124 120.200 0.001 0.000 2.332 52 E HA -0.327 4.023 4.350 0.000 0.000 0.243 52 E C 1.197 177.798 176.600 0.001 0.000 1.088 52 E CA 2.907 59.308 56.400 0.001 0.000 1.048 52 E CB -1.078 28.623 29.700 0.001 0.000 0.911 52 E HN 2.193 nan 8.360 nan 0.000 0.487 53 E N 1.019 121.218 120.200 -0.000 0.000 2.161 53 E HA 0.501 4.851 4.350 0.000 0.000 0.263 53 E C 1.151 177.751 176.600 -0.000 0.000 1.185 53 E CA 0.928 57.327 56.400 -0.001 0.000 0.938 53 E CB -0.619 29.079 29.700 -0.003 0.000 1.023 53 E HN 0.963 nan 8.360 nan 0.000 0.433 54 K N 0.483 120.883 120.400 0.001 0.000 2.056 54 K HA 0.294 4.614 4.320 0.000 0.000 0.205 54 K C 1.707 178.307 176.600 0.001 0.000 1.035 54 K CA 1.512 57.800 56.287 0.001 0.000 0.955 54 K CB -0.454 32.047 32.500 0.002 0.000 0.769 54 K HN 0.908 nan 8.250 nan 0.000 0.447 55 D N 0.225 120.625 120.400 0.001 0.000 2.650 55 D HA 0.417 5.057 4.640 0.000 0.000 0.265 55 D C 1.241 177.541 176.300 -0.001 0.000 1.339 55 D CA 0.098 54.099 54.000 0.001 0.000 0.816 55 D CB -0.044 40.758 40.800 0.003 0.000 1.091 55 D HN 0.193 nan 8.370 nan 0.000 0.483 56 L N 0.231 121.453 121.223 -0.003 0.000 1.990 56 L HA -0.146 4.194 4.340 0.000 0.000 0.213 56 L C 2.758 179.623 176.870 -0.009 0.000 1.072 56 L CA 3.244 58.080 54.840 -0.006 0.000 0.755 56 L CB -0.860 41.195 42.059 -0.006 0.000 0.889 56 L HN 0.478 nan 8.230 nan 0.000 0.432 57 E N 0.142 120.338 120.200 -0.008 0.000 2.085 57 E HA -0.271 4.079 4.350 0.000 0.000 0.194 57 E C 2.285 178.879 176.600 -0.010 0.000 0.994 57 E CA 2.313 58.707 56.400 -0.010 0.000 0.801 57 E CB -0.953 28.742 29.700 -0.008 0.000 0.743 57 E HN 0.680 nan 8.360 nan 0.000 0.453 58 K N 0.924 121.320 120.400 -0.006 0.000 2.062 58 K HA 0.024 4.344 4.320 0.000 0.000 0.205 58 K C 2.213 178.809 176.600 -0.005 0.000 1.051 58 K CA 1.715 57.999 56.287 -0.005 0.000 0.941 58 K CB -0.564 31.935 32.500 -0.001 0.000 0.719 58 K HN 0.476 nan 8.250 nan 0.000 0.440 59 K N 0.318 120.715 120.400 -0.005 0.000 2.063 59 K HA -0.112 4.208 4.320 0.000 0.000 0.208 59 K C 2.084 178.674 176.600 -0.017 0.000 1.048 59 K CA 1.499 57.784 56.287 -0.004 0.000 0.928 59 K CB -0.387 32.112 32.500 -0.002 0.000 0.713 59 K HN 0.160 nan 8.250 nan 0.000 0.442 60 V N 1.285 121.185 119.914 -0.023 0.000 2.261 60 V HA -0.265 3.855 4.120 0.000 0.000 0.246 60 V C 2.829 178.900 176.094 -0.038 0.000 1.047 60 V CA 2.542 64.820 62.300 -0.036 0.000 1.015 60 V CB -0.882 30.922 31.823 -0.032 0.000 0.642 60 V HN 0.563 nan 8.190 nan 0.000 0.446 61 K N 0.148 120.533 120.400 -0.025 0.000 2.002 61 K HA -0.235 4.085 4.320 0.000 0.000 0.209 61 K C 2.240 178.828 176.600 -0.020 0.000 1.048 61 K CA 2.361 58.635 56.287 -0.022 0.000 0.930 61 K CB -1.487 31.005 32.500 -0.014 0.000 0.714 61 K HN 0.682 nan 8.250 nan 0.000 0.438 62 E N 0.551 120.743 120.200 -0.012 0.000 2.118 62 E HA -0.052 4.298 4.350 0.000 0.000 0.195 62 E C 2.149 178.745 176.600 -0.006 0.000 0.992 62 E CA 1.536 57.935 56.400 -0.001 0.000 0.804 62 E CB -0.591 29.115 29.700 0.009 0.000 0.741 62 E HN 0.372 nan 8.360 nan 0.000 0.458 63 L N 0.305 121.509 121.223 -0.032 0.000 2.044 63 L HA 0.041 4.381 4.340 0.000 0.000 0.205 63 L C 3.086 179.881 176.870 -0.124 0.000 1.075 63 L CA 2.696 57.484 54.840 -0.087 0.000 0.747 63 L CB -0.630 41.348 42.059 -0.135 0.000 0.903 63 L HN 0.463 nan 8.230 nan 0.000 0.435 64 K N -0.179 120.165 120.400 -0.094 0.000 2.057 64 K HA -0.114 4.206 4.320 0.000 0.000 0.207 64 K C 2.152 178.721 176.600 -0.051 0.000 1.049 64 K CA 1.753 57.990 56.287 -0.083 0.000 0.931 64 K CB -1.643 30.821 32.500 -0.061 0.000 0.714 64 K HN 0.492 nan 8.250 nan 0.000 0.440 65 E N 0.532 120.714 120.200 -0.030 0.000 2.110 65 E HA -0.116 4.234 4.350 0.000 0.000 0.193 65 E C 2.397 178.998 176.600 0.002 0.000 0.988 65 E CA 2.257 58.650 56.400 -0.011 0.000 0.804 65 E CB -1.142 28.556 29.700 -0.004 0.000 0.745 65 E HN 0.793 nan 8.360 nan 0.000 0.458 66 K N 0.310 120.716 120.400 0.009 0.000 2.228 66 K HA 0.296 4.616 4.320 0.000 0.000 0.202 66 K C 2.155 178.791 176.600 0.060 0.000 1.051 66 K CA 1.016 57.332 56.287 0.049 0.000 0.960 66 K CB -0.414 32.143 32.500 0.096 0.000 0.743 66 K HN 0.544 nan 8.250 nan 0.000 0.458 67 I N 0.576 121.145 120.570 -0.002 0.000 2.500 67 I HA -0.141 4.029 4.170 0.000 0.000 0.252 67 I C 2.225 178.347 176.117 0.008 0.000 1.142 67 I CA 1.059 62.356 61.300 -0.006 0.000 1.451 67 I CB 0.017 37.948 38.000 -0.116 0.000 1.093 67 I HN 0.427 nan 8.210 nan 0.000 0.430 68 E N 1.244 121.442 120.200 -0.004 0.000 2.112 68 E HA -0.142 4.208 4.350 0.000 0.000 0.190 68 E C 2.318 178.924 176.600 0.011 0.000 0.979 68 E CA 1.130 57.530 56.400 0.000 0.000 0.814 68 E CB -0.093 29.603 29.700 -0.007 0.000 0.762 68 E HN 0.430 nan 8.360 nan 0.000 0.460 69 K N 0.731 121.141 120.400 0.017 0.000 2.555 69 K HA 0.078 4.398 4.320 0.000 0.000 0.193 69 K C 1.412 178.030 176.600 0.029 0.000 1.032 69 K CA 0.820 57.120 56.287 0.021 0.000 1.004 69 K CB -0.948 31.566 32.500 0.022 0.000 0.804 69 K HN 0.323 nan 8.250 nan 0.000 0.496 70 G N 0.637 109.460 108.800 0.039 0.000 2.179 70 G HA2 -0.268 3.692 3.960 0.000 0.000 0.257 70 G HA3 -0.268 3.692 3.960 0.000 0.000 0.257 70 G C 0.033 174.968 174.900 0.059 0.000 1.010 70 G CA 0.431 45.559 45.100 0.047 0.000 0.736 70 G HN 0.672 nan 8.290 nan 0.000 0.513 71 E N -0.664 119.582 120.200 0.076 0.000 2.698 71 E HA 0.474 4.824 4.350 0.000 0.000 0.242 71 E C -0.889 175.800 176.600 0.148 0.000 1.243 71 E CA -0.562 55.885 56.400 0.079 0.000 1.483 71 E CB 0.580 30.315 29.700 0.057 0.000 1.495 71 E HN 0.457 nan 8.360 nan 0.000 0.440 72 Y N 0.060 120.360 120.300 -0.001 0.000 2.330 72 Y HA 0.296 4.846 4.550 -0.000 0.000 0.324 72 Y C -0.832 175.068 175.900 -0.001 0.000 1.093 72 Y CA -0.586 57.514 58.100 -0.001 0.000 1.103 72 Y CB 0.985 39.444 38.460 -0.002 0.000 1.183 72 Y HN 0.137 nan 8.280 nan 0.000 0.433 73 E N 4.203 124.107 120.200 -0.494 0.000 2.200 73 E HA 0.651 5.001 4.350 0.000 0.000 0.283 73 E C -1.497 174.846 176.600 -0.429 0.000 1.015 73 E CA -0.579 55.618 56.400 -0.339 0.000 0.819 73 E CB 1.691 31.253 29.700 -0.229 0.000 1.081 73 E HN 0.475 nan 8.360 nan 0.000 0.397 74 V N 3.251 123.066 119.914 -0.164 0.000 2.328 74 V HA 0.551 4.671 4.120 0.000 0.000 0.278 74 V C 0.264 176.327 176.094 -0.052 0.000 1.021 74 V CA -0.163 62.098 62.300 -0.066 0.000 0.838 74 V CB 0.642 32.494 31.823 0.049 0.000 0.999 74 V HN 0.870 nan 8.190 nan 0.000 0.447 75 S N 1.722 117.388 115.700 -0.056 0.000 2.600 75 S HA 0.493 4.963 4.470 0.000 0.000 0.300 75 S C 0.247 174.839 174.600 -0.013 0.000 1.087 75 S CA -0.771 57.408 58.200 -0.035 0.000 0.965 75 S CB 2.071 65.243 63.200 -0.047 0.000 1.089 75 S HN 0.494 nan 8.310 nan 0.000 0.496 76 D N 1.275 121.672 120.400 -0.005 0.000 2.219 76 D HA 0.070 4.710 4.640 0.000 0.000 0.205 76 D C 2.250 178.555 176.300 0.007 0.000 0.970 76 D CA 1.699 55.701 54.000 0.005 0.000 0.851 76 D CB -0.554 40.249 40.800 0.005 0.000 0.943 76 D HN 0.855 nan 8.370 nan 0.000 0.488 77 E N 1.688 121.888 120.200 -0.000 0.000 2.031 77 E HA -0.229 4.121 4.350 0.000 0.000 0.193 77 E C 1.925 178.530 176.600 0.008 0.000 0.994 77 E CA 1.468 57.870 56.400 0.003 0.000 0.800 77 E CB -0.755 28.942 29.700 -0.005 0.000 0.752 77 E HN 0.311 nan 8.360 nan 0.000 0.447 78 K N -0.112 120.287 120.400 -0.001 0.000 2.063 78 K HA -0.075 4.245 4.320 0.000 0.000 0.208 78 K C 2.357 178.973 176.600 0.026 0.000 1.048 78 K CA 1.380 57.670 56.287 0.006 0.000 0.928 78 K CB -0.305 32.186 32.500 -0.015 0.000 0.713 78 K HN 0.272 nan 8.250 nan 0.000 0.442 79 V N 0.920 120.850 119.914 0.028 0.000 2.407 79 V HA -0.200 3.920 4.120 0.000 0.000 0.248 79 V C 2.234 178.360 176.094 0.054 0.000 1.055 79 V CA 1.369 63.694 62.300 0.041 0.000 1.049 79 V CB -0.284 31.561 31.823 0.036 0.000 0.662 79 V HN 0.095 nan 8.190 nan 0.000 0.455 80 V N 0.285 120.227 119.914 0.046 0.000 2.307 80 V HA -0.232 3.888 4.120 0.000 0.000 0.245 80 V C 2.964 179.099 176.094 0.068 0.000 1.045 80 V CA 2.481 64.814 62.300 0.055 0.000 1.024 80 V CB -0.964 30.881 31.823 0.037 0.000 0.651 80 V HN 0.661 nan 8.190 nan 0.000 0.449 81 K N 0.364 120.796 120.400 0.053 0.000 2.103 81 K HA -0.132 4.189 4.320 0.000 0.000 0.207 81 K C 2.226 178.871 176.600 0.076 0.000 1.048 81 K CA 1.823 58.144 56.287 0.056 0.000 0.930 81 K CB -1.668 30.855 32.500 0.038 0.000 0.716 81 K HN 0.607 nan 8.250 nan 0.000 0.444 82 G N 0.975 109.819 108.800 0.074 0.000 2.433 82 G HA2 -0.157 3.803 3.960 0.000 0.000 0.216 82 G HA3 -0.157 3.803 3.960 0.000 0.000 0.216 82 G C 1.835 176.816 174.900 0.136 0.000 1.186 82 G CA 1.090 46.238 45.100 0.081 0.000 0.779 82 G HN 0.427 nan 8.290 nan 0.000 0.543 83 L N 0.130 121.455 121.223 0.171 0.000 2.017 83 L HA -0.001 4.339 4.340 0.000 0.000 0.208 83 L C 2.889 180.004 176.870 0.408 0.000 1.073 83 L CA 0.707 55.745 54.840 0.330 0.000 0.745 83 L CB -0.402 41.833 42.059 0.293 0.000 0.894 83 L HN 0.183 nan 8.230 nan 0.000 0.432 84 I N -0.287 120.428 120.570 0.242 0.000 2.226 84 I HA -0.276 3.894 4.170 0.000 0.000 0.245 84 I C 2.539 178.760 176.117 0.173 0.000 1.100 84 I CA 1.338 62.757 61.300 0.199 0.000 1.374 84 I CB -0.220 37.849 38.000 0.115 0.000 1.057 84 I HN 0.293 nan 8.210 nan 0.000 0.413 85 E N 0.470 120.753 120.200 0.139 0.000 2.110 85 E HA -0.255 4.095 4.350 0.000 0.000 0.193 85 E C 2.009 178.661 176.600 0.085 0.000 0.988 85 E CA 1.255 57.712 56.400 0.095 0.000 0.804 85 E CB -0.056 29.693 29.700 0.081 0.000 0.745 85 E HN 0.409 nan 8.360 nan 0.000 0.458 86 F N -0.590 119.334 119.950 -0.044 0.000 2.128 86 F HA -0.099 4.428 4.527 -0.000 0.000 0.295 86 F C 1.437 177.090 175.800 -0.245 0.000 1.100 86 F CA 1.288 59.169 58.000 -0.199 0.000 1.260 86 F CB -0.121 38.661 39.000 -0.363 0.000 1.009 86 F HN -0.009 nan 8.300 nan 0.000 0.476 87 F N 0.268 120.237 119.950 0.031 0.000 2.270 87 F HA 0.049 4.576 4.527 0.000 0.000 0.295 87 F C 1.753 177.499 175.800 -0.090 0.000 1.087 87 F CA 1.000 58.959 58.000 -0.068 0.000 1.365 87 F CB -1.107 37.941 39.000 0.080 0.000 1.056 87 F HN -0.076 nan 8.300 nan 0.000 0.506 88 T N 0.000 114.630 114.554 0.127 0.000 3.816 88 T HA 0.000 4.350 4.350 0.000 0.000 0.228 88 T CA 0.000 62.135 62.100 0.058 0.000 1.349 88 T CB 0.000 68.908 68.868 0.066 0.000 0.612 88 T HN 0.000 nan 8.240 nan 0.000 0.658