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 3jyw_1_X DATA FIRST_RESID 2 DATA SEQUENCE AGVKAYELRT KSKEQLASQL VDLKKELAEL KVQKLSRPSL PKIKTVRKSI DATA SEQUENCE ACVLTVINEQ QAAAAAAAAX XXXXXXXXAA AAAAAAAAAA AAAAA 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.577 177.584 -0.012 0.000 1.274 2 A CA 0.000 52.028 52.037 -0.015 0.000 0.836 2 A CB 0.000 18.994 19.000 -0.011 0.000 0.831 3 G N 0.516 109.312 108.800 -0.008 0.000 2.547 3 G HA2 0.319 4.279 3.960 0.000 0.000 0.214 3 G HA3 0.319 4.279 3.960 0.000 0.000 0.214 3 G C 1.045 175.942 174.900 -0.004 0.000 1.254 3 G CA 2.695 47.792 45.100 -0.005 0.000 0.817 3 G HN 1.594 nan 8.290 nan 0.000 0.551 4 V N -2.216 117.697 119.914 -0.001 0.000 3.547 4 V HA 0.839 4.959 4.120 0.000 0.000 0.289 4 V C -0.578 175.515 176.094 -0.002 0.000 1.226 4 V CA -0.775 61.526 62.300 0.001 0.000 0.966 4 V CB 1.294 33.122 31.823 0.007 0.000 1.255 4 V HN 0.649 nan 8.190 nan 0.000 0.466 5 K N -1.092 119.312 120.400 0.006 0.000 2.551 5 K HA 0.798 5.118 4.320 0.000 0.000 0.269 5 K C 0.268 176.890 176.600 0.036 0.000 0.949 5 K CA -0.222 56.066 56.287 0.002 0.000 0.849 5 K CB 1.870 34.353 32.500 -0.028 0.000 1.411 5 K HN 0.789 nan 8.250 nan 0.000 0.432 6 A N 1.073 123.924 122.820 0.053 0.000 1.841 6 A HA -0.163 4.157 4.320 0.000 0.000 0.216 6 A C 1.364 179.089 177.584 0.235 0.000 1.199 6 A CA 1.479 53.598 52.037 0.137 0.000 0.621 6 A CB -1.030 18.080 19.000 0.184 0.000 0.835 6 A HN 0.717 nan 8.150 nan 0.000 0.445 7 Y N -0.121 120.179 120.300 -0.000 0.000 2.421 7 Y HA -0.042 4.508 4.550 -0.000 0.000 0.292 7 Y C 2.330 178.230 175.900 -0.000 0.000 1.136 7 Y CA 0.734 58.834 58.100 -0.000 0.000 1.255 7 Y CB -0.615 37.845 38.460 -0.000 0.000 0.991 7 Y HN 0.553 nan 8.280 nan 0.000 0.552 8 E N -0.248 120.044 120.200 0.154 0.000 2.107 8 E HA -0.139 4.211 4.350 0.000 0.000 0.191 8 E C 1.844 178.481 176.600 0.061 0.000 0.982 8 E CA 0.505 56.955 56.400 0.084 0.000 0.809 8 E CB -0.055 29.675 29.700 0.050 0.000 0.756 8 E HN 0.286 nan 8.360 nan 0.000 0.459 9 L N 0.817 122.077 121.223 0.061 0.000 2.141 9 L HA -0.117 4.223 4.340 0.000 0.000 0.209 9 L C 2.385 179.274 176.870 0.032 0.000 1.094 9 L CA 1.335 56.200 54.840 0.041 0.000 0.763 9 L CB -0.203 41.879 42.059 0.038 0.000 0.908 9 L HN 0.010 nan 8.230 nan 0.000 0.437 10 R N -1.888 118.634 120.500 0.036 0.000 2.092 10 R HA -0.094 4.246 4.340 0.000 0.000 0.231 10 R C 1.661 177.963 176.300 0.004 0.000 1.119 10 R CA 1.500 57.606 56.100 0.009 0.000 0.970 10 R CB -0.598 29.692 30.300 -0.017 0.000 0.864 10 R HN 0.170 nan 8.270 nan 0.000 0.440 11 T N 0.854 115.417 114.554 0.015 0.000 3.278 11 T HA 0.128 4.478 4.350 0.000 0.000 0.251 11 T C 0.003 174.710 174.700 0.012 0.000 1.039 11 T CA -0.001 62.105 62.100 0.010 0.000 0.935 11 T CB 0.003 68.881 68.868 0.017 0.000 1.034 11 T HN 0.060 nan 8.240 nan 0.000 0.575 12 K N 0.579 120.986 120.400 0.012 0.000 2.148 12 K HA 0.578 4.898 4.320 0.000 0.000 0.239 12 K C -0.108 176.496 176.600 0.006 0.000 1.018 12 K CA -0.605 55.688 56.287 0.010 0.000 0.923 12 K CB 1.259 33.767 32.500 0.012 0.000 1.117 12 K HN 0.030 nan 8.250 nan 0.000 0.477 13 S N -0.084 115.619 115.700 0.005 0.000 2.664 13 S HA 0.160 4.630 4.470 0.000 0.000 0.304 13 S C 0.599 175.201 174.600 0.003 0.000 1.099 13 S CA -0.540 57.662 58.200 0.003 0.000 1.003 13 S CB 1.430 64.632 63.200 0.003 0.000 1.092 13 S HN 0.567 nan 8.310 nan 0.000 0.525 14 K N 1.810 122.211 120.400 0.002 0.000 2.209 14 K HA -0.079 4.241 4.320 0.000 0.000 0.204 14 K C 1.795 178.397 176.600 0.003 0.000 1.048 14 K CA 2.216 58.505 56.287 0.002 0.000 0.940 14 K CB -0.317 32.184 32.500 0.001 0.000 0.729 14 K HN 0.783 nan 8.250 nan 0.000 0.451 15 E N -0.712 119.490 120.200 0.003 0.000 2.204 15 E HA -0.237 4.113 4.350 0.000 0.000 0.194 15 E C 1.802 178.404 176.600 0.003 0.000 0.989 15 E CA 0.980 57.382 56.400 0.003 0.000 0.824 15 E CB -0.134 29.567 29.700 0.002 0.000 0.756 15 E HN 0.231 nan 8.360 nan 0.000 0.477 16 Q N 1.055 120.858 119.800 0.004 0.000 2.259 16 Q HA 0.114 4.454 4.340 0.000 0.000 0.201 16 Q C 2.048 178.051 176.000 0.006 0.000 0.938 16 Q CA 0.741 56.547 55.803 0.005 0.000 0.872 16 Q CB -0.008 28.734 28.738 0.006 0.000 0.971 16 Q HN 0.387 nan 8.270 nan 0.000 0.494 17 L N 0.052 121.279 121.223 0.006 0.000 2.275 17 L HA 0.010 4.350 4.340 0.000 0.000 0.215 17 L C 2.183 179.056 176.870 0.005 0.000 1.119 17 L CA 0.777 55.621 54.840 0.006 0.000 0.790 17 L CB -0.531 41.532 42.059 0.006 0.000 0.919 17 L HN 0.261 nan 8.230 nan 0.000 0.443 18 A N -0.600 122.222 122.820 0.004 0.000 1.969 18 A HA -0.155 4.165 4.320 0.000 0.000 0.218 18 A C 2.485 180.071 177.584 0.004 0.000 1.169 18 A CA 1.946 53.985 52.037 0.003 0.000 0.635 18 A CB -0.372 18.630 19.000 0.003 0.000 0.810 18 A HN 0.370 nan 8.150 nan 0.000 0.445 19 S N -0.376 115.326 115.700 0.004 0.000 2.414 19 S HA -0.096 4.374 4.470 0.000 0.000 0.227 19 S C 2.032 176.634 174.600 0.004 0.000 1.022 19 S CA 0.897 59.100 58.200 0.004 0.000 0.958 19 S CB -0.180 63.023 63.200 0.004 0.000 0.797 19 S HN 0.570 nan 8.310 nan 0.000 0.493 20 Q N 1.045 120.848 119.800 0.005 0.000 2.079 20 Q HA 0.016 4.356 4.340 0.000 0.000 0.200 20 Q C 2.206 178.209 176.000 0.006 0.000 0.974 20 Q CA 0.687 56.494 55.803 0.006 0.000 0.840 20 Q CB -0.720 28.023 28.738 0.008 0.000 0.898 20 Q HN 0.381 nan 8.270 nan 0.000 0.430 21 L N 1.162 122.388 121.223 0.005 0.000 1.970 21 L HA -0.152 4.188 4.340 0.000 0.000 0.212 21 L C 2.375 179.247 176.870 0.004 0.000 1.071 21 L CA 2.149 56.992 54.840 0.005 0.000 0.751 21 L CB -0.933 41.129 42.059 0.004 0.000 0.889 21 L HN 0.199 nan 8.230 nan 0.000 0.432 22 V N -2.840 117.076 119.914 0.003 0.000 2.407 22 V HA -0.115 4.005 4.120 0.000 0.000 0.245 22 V C 1.977 178.073 176.094 0.003 0.000 1.041 22 V CA 1.630 63.932 62.300 0.003 0.000 1.040 22 V CB -0.813 31.012 31.823 0.003 0.000 0.671 22 V HN 0.311 nan 8.190 nan 0.000 0.455 23 D N 0.046 120.448 120.400 0.003 0.000 2.333 23 D HA 0.081 4.721 4.640 0.000 0.000 0.208 23 D C 1.915 178.216 176.300 0.003 0.000 0.984 23 D CA 0.632 54.634 54.000 0.003 0.000 0.873 23 D CB 0.513 41.315 40.800 0.003 0.000 0.935 23 D HN 0.371 nan 8.370 nan 0.000 0.521 24 L N 0.815 122.040 121.223 0.003 0.000 2.068 24 L HA -0.017 4.323 4.340 0.000 0.000 0.204 24 L C 1.677 178.549 176.870 0.003 0.000 1.076 24 L CA 1.435 56.277 54.840 0.003 0.000 0.753 24 L CB -0.342 41.719 42.059 0.005 0.000 0.910 24 L HN -0.163 nan 8.230 nan 0.000 0.439 25 K N -0.249 120.153 120.400 0.003 0.000 2.665 25 K HA 0.008 4.328 4.320 0.000 0.000 0.214 25 K C 1.256 177.857 176.600 0.002 0.000 1.032 25 K CA -0.112 56.176 56.287 0.002 0.000 1.198 25 K CB 0.183 32.685 32.500 0.003 0.000 0.941 25 K HN 0.089 nan 8.250 nan 0.000 0.491 26 K N 0.793 121.194 120.400 0.002 0.000 2.166 26 K HA -0.091 4.229 4.320 0.000 0.000 0.201 26 K C 1.681 178.281 176.600 0.001 0.000 1.052 26 K CA 0.940 57.228 56.287 0.001 0.000 0.969 26 K CB 0.260 32.760 32.500 0.001 0.000 0.761 26 K HN 0.280 nan 8.250 nan 0.000 0.459 27 E N 1.215 121.415 120.200 0.001 0.000 2.285 27 E HA -0.055 4.295 4.350 0.000 0.000 0.194 27 E C 1.792 178.392 176.600 0.001 0.000 0.997 27 E CA 0.032 56.432 56.400 0.001 0.000 0.845 27 E CB 0.153 29.853 29.700 0.001 0.000 0.782 27 E HN 0.019 nan 8.360 nan 0.000 0.491 28 L N 0.710 121.934 121.223 0.001 0.000 2.189 28 L HA -0.180 4.160 4.340 0.000 0.000 0.214 28 L C 2.146 179.017 176.870 0.001 0.000 1.097 28 L CA 1.912 56.753 54.840 0.001 0.000 0.764 28 L CB -0.968 41.092 42.059 0.001 0.000 0.900 28 L HN 0.216 nan 8.230 nan 0.000 0.436 29 A N -0.304 122.517 122.820 0.001 0.000 1.972 29 A HA -0.214 4.106 4.320 0.000 0.000 0.219 29 A C 2.025 179.610 177.584 0.000 0.000 1.169 29 A CA 1.568 53.606 52.037 0.001 0.000 0.635 29 A CB -0.351 18.649 19.000 0.001 0.000 0.810 29 A HN 0.635 nan 8.150 nan 0.000 0.446 30 E N -0.425 119.775 120.200 0.000 0.000 2.158 30 E HA -0.043 4.307 4.350 0.000 0.000 0.191 30 E C 1.623 178.224 176.600 0.000 0.000 0.982 30 E CA 0.405 56.805 56.400 0.000 0.000 0.823 30 E CB -0.104 29.596 29.700 -0.000 0.000 0.766 30 E HN 0.406 nan 8.360 nan 0.000 0.468 31 L N 1.086 122.309 121.223 0.000 0.000 2.156 31 L HA -0.094 4.246 4.340 0.000 0.000 0.208 31 L C 2.075 178.945 176.870 0.000 0.000 1.095 31 L CA 1.347 56.187 54.840 0.000 0.000 0.770 31 L CB -0.659 41.400 42.059 0.000 0.000 0.914 31 L HN 0.058 nan 8.230 nan 0.000 0.439 32 K N -0.241 120.159 120.400 0.000 0.000 2.155 32 K HA -0.022 4.298 4.320 0.000 0.000 0.203 32 K C 2.102 178.702 176.600 0.000 0.000 1.052 32 K CA 0.645 56.933 56.287 0.000 0.000 0.948 32 K CB -0.216 32.284 32.500 0.001 0.000 0.728 32 K HN 0.181 nan 8.250 nan 0.000 0.448 33 V N 1.791 121.705 119.914 0.000 0.000 2.667 33 V HA -0.173 3.947 4.120 0.000 0.000 0.252 33 V C 2.360 178.454 176.094 -0.000 0.000 1.065 33 V CA 1.346 63.646 62.300 0.000 0.000 1.083 33 V CB -0.333 31.489 31.823 0.000 0.000 0.692 33 V HN 0.266 nan 8.190 nan 0.000 0.468 34 Q N 0.222 120.022 119.800 -0.000 0.000 2.167 34 Q HA -0.206 4.134 4.340 0.000 0.000 0.202 34 Q C 2.271 178.271 176.000 -0.000 0.000 0.970 34 Q CA 1.528 57.330 55.803 -0.000 0.000 0.855 34 Q CB -0.275 28.463 28.738 -0.000 0.000 0.911 34 Q HN 0.668 nan 8.270 nan 0.000 0.438 35 K N 0.439 120.839 120.400 -0.000 0.000 2.057 35 K HA -0.158 4.162 4.320 0.000 0.000 0.207 35 K C 2.024 178.624 176.600 -0.000 0.000 1.049 35 K CA 0.768 57.055 56.287 -0.000 0.000 0.931 35 K CB -0.095 32.405 32.500 0.000 0.000 0.714 35 K HN 0.070 nan 8.250 nan 0.000 0.440 36 L N 1.011 122.234 121.223 -0.000 0.000 2.093 36 L HA -0.055 4.285 4.340 0.000 0.000 0.208 36 L C 1.561 178.431 176.870 -0.000 0.000 1.085 36 L CA 1.945 56.785 54.840 -0.000 0.000 0.755 36 L CB -0.317 41.742 42.059 0.000 0.000 0.904 36 L HN 0.275 nan 8.230 nan 0.000 0.435 37 S N -0.457 115.243 115.700 -0.000 0.000 2.618 37 S HA 0.267 4.737 4.470 0.000 0.000 0.242 37 S C 0.408 175.008 174.600 -0.000 0.000 0.972 37 S CA -0.517 57.682 58.200 -0.000 0.000 1.004 37 S CB -0.513 62.687 63.200 -0.000 0.000 0.778 37 S HN 0.456 nan 8.310 nan 0.000 0.459 38 R N 0.745 121.245 120.500 -0.000 0.000 1.181 38 R HA -0.086 4.254 4.340 0.000 0.000 0.422 38 R C -3.090 173.209 176.300 -0.001 0.000 1.335 38 R CA 0.156 56.256 56.100 -0.000 0.000 1.047 38 R CB -0.853 29.447 30.300 -0.001 0.000 3.189 38 R HN 0.338 nan 8.270 nan 0.000 0.504 39 P HA 0.259 nan 4.420 nan 0.000 0.274 39 P C -1.096 176.203 177.300 -0.001 0.000 1.246 39 P CA -0.264 62.835 63.100 -0.001 0.000 0.795 39 P CB 1.317 33.016 31.700 -0.001 0.000 1.006 40 S N 0.247 115.946 115.700 -0.001 0.000 2.584 40 S HA 0.176 4.646 4.470 0.000 0.000 0.280 40 S C 1.129 175.728 174.600 -0.002 0.000 1.162 40 S CA -0.529 57.670 58.200 -0.001 0.000 0.951 40 S CB 0.795 63.994 63.200 -0.001 0.000 1.108 40 S HN 0.320 nan 8.310 nan 0.000 0.464 41 L N 2.179 123.401 121.223 -0.002 0.000 2.129 41 L HA -0.070 4.270 4.340 0.000 0.000 0.212 41 L C -0.992 175.877 176.870 -0.003 0.000 1.087 41 L CA 1.367 56.206 54.840 -0.002 0.000 0.757 41 L CB -1.177 40.880 42.059 -0.003 0.000 0.896 41 L HN 0.449 nan 8.230 nan 0.000 0.434 42 P HA -0.112 nan 4.420 nan 0.000 0.239 42 P C 1.188 178.486 177.300 -0.002 0.000 1.184 42 P CA 1.086 64.185 63.100 -0.003 0.000 0.760 42 P CB 0.134 31.833 31.700 -0.003 0.000 0.884 43 K N -1.222 119.177 120.400 -0.002 0.000 2.585 43 K HA 0.252 4.572 4.320 0.000 0.000 0.198 43 K C 1.480 178.079 176.600 -0.002 0.000 1.403 43 K CA 0.157 56.443 56.287 -0.002 0.000 1.021 43 K CB -0.383 32.116 32.500 -0.001 0.000 1.558 43 K HN 0.050 nan 8.250 nan 0.000 0.524 44 I N 2.650 123.219 120.570 -0.002 0.000 2.928 44 I HA -0.170 4.000 4.170 0.000 0.000 0.266 44 I C 1.508 177.624 176.117 -0.001 0.000 1.234 44 I CA 1.012 62.311 61.300 -0.001 0.000 1.483 44 I CB 0.162 38.161 38.000 -0.001 0.000 1.097 44 I HN 0.096 nan 8.210 nan 0.000 0.455 45 K N -0.141 120.258 120.400 -0.002 0.000 2.362 45 K HA -0.115 4.205 4.320 0.000 0.000 0.200 45 K C 1.114 177.712 176.600 -0.002 0.000 1.046 45 K CA 1.076 57.362 56.287 -0.002 0.000 0.952 45 K CB -0.788 31.710 32.500 -0.003 0.000 0.753 45 K HN 0.056 nan 8.250 nan 0.000 0.466 46 T N 1.213 115.766 114.554 -0.002 0.000 3.766 46 T HA 0.314 4.664 4.350 0.000 0.000 0.327 46 T C -1.090 173.610 174.700 -0.001 0.000 1.595 46 T CA -0.657 61.442 62.100 -0.002 0.000 1.204 46 T CB -0.500 68.366 68.868 -0.002 0.000 1.245 46 T HN 0.041 nan 8.240 nan 0.000 0.875 47 V N 5.044 124.958 119.914 -0.000 0.000 2.558 47 V HA 0.557 4.677 4.120 0.000 0.000 0.261 47 V C 0.277 176.372 176.094 0.001 0.000 0.958 47 V CA -0.783 61.517 62.300 0.001 0.000 0.852 47 V CB 0.913 32.737 31.823 0.001 0.000 1.067 47 V HN 0.569 nan 8.190 nan 0.000 0.468 48 R N 3.205 123.706 120.500 0.002 0.000 5.615 48 R HA 0.311 4.651 4.340 0.000 0.000 0.087 48 R C 0.873 177.176 176.300 0.005 0.000 0.786 48 R CA 0.236 56.338 56.100 0.003 0.000 0.846 48 R CB -0.216 30.086 30.300 0.003 0.000 1.105 48 R HN 0.193 nan 8.270 nan 0.000 0.383 49 K N 0.591 120.995 120.400 0.006 0.000 2.525 49 K HA 0.256 4.576 4.320 0.000 0.000 0.192 49 K C 0.366 176.972 176.600 0.010 0.000 1.029 49 K CA 0.837 57.129 56.287 0.009 0.000 1.029 49 K CB 0.221 32.727 32.500 0.011 0.000 0.814 49 K HN 0.146 nan 8.250 nan 0.000 0.503 50 S N 0.578 116.283 115.700 0.008 0.000 2.660 50 S HA 0.158 4.628 4.470 0.000 0.000 0.227 50 S C 1.095 175.700 174.600 0.008 0.000 0.948 50 S CA -0.049 58.156 58.200 0.008 0.000 0.948 50 S CB -0.047 63.157 63.200 0.007 0.000 0.779 50 S HN 0.160 nan 8.310 nan 0.000 0.487 51 I N 1.672 122.246 120.570 0.007 0.000 2.244 51 I HA -0.004 4.166 4.170 0.000 0.000 0.231 51 I C 2.568 178.690 176.117 0.008 0.000 1.065 51 I CA 1.198 62.502 61.300 0.007 0.000 1.358 51 I CB -1.331 36.672 38.000 0.006 0.000 1.130 51 I HN 0.324 nan 8.210 nan 0.000 0.411 52 A N -0.658 122.167 122.820 0.009 0.000 2.021 52 A HA -0.156 4.164 4.320 0.000 0.000 0.216 52 A C 2.386 179.977 177.584 0.012 0.000 1.163 52 A CA 0.832 52.874 52.037 0.010 0.000 0.676 52 A CB -1.097 17.909 19.000 0.010 0.000 0.818 52 A HN 0.594 nan 8.150 nan 0.000 0.453 53 C N -1.213 118.096 119.300 0.015 0.000 2.437 53 C HA 0.055 4.515 4.460 0.000 0.000 0.283 53 C C 2.483 177.484 174.990 0.018 0.000 1.424 53 C CA 1.318 60.348 59.018 0.021 0.000 1.782 53 C CB -1.183 26.573 27.740 0.026 0.000 1.833 53 C HN 0.440 nan 8.230 nan 0.000 0.532 54 V N -0.212 119.710 119.914 0.013 0.000 2.992 54 V HA 0.121 4.241 4.120 0.000 0.000 0.250 54 V C 1.943 178.042 176.094 0.009 0.000 1.090 54 V CA 1.472 63.779 62.300 0.011 0.000 1.101 54 V CB -0.106 31.723 31.823 0.010 0.000 0.743 54 V HN 0.591 nan 8.190 nan 0.000 0.468 55 L N 0.397 121.625 121.223 0.008 0.000 2.162 55 L HA -0.031 4.309 4.340 0.000 0.000 0.205 55 L C 2.725 179.598 176.870 0.005 0.000 1.086 55 L CA 1.758 56.601 54.840 0.006 0.000 0.778 55 L CB -0.874 41.188 42.059 0.005 0.000 0.928 55 L HN 0.521 nan 8.230 nan 0.000 0.446 56 T N -2.174 112.383 114.554 0.006 0.000 2.904 56 T HA -0.111 4.239 4.350 0.000 0.000 0.267 56 T C 1.694 176.395 174.700 0.002 0.000 1.059 56 T CA 1.201 63.303 62.100 0.004 0.000 1.137 56 T CB -0.762 68.109 68.868 0.006 0.000 0.879 56 T HN 0.248 nan 8.240 nan 0.000 0.467 57 V N -1.082 118.835 119.914 0.005 0.000 3.041 57 V HA 0.288 4.408 4.120 0.000 0.000 0.260 57 V C 2.313 178.408 176.094 0.002 0.000 1.105 57 V CA 0.524 62.826 62.300 0.003 0.000 1.125 57 V CB -1.038 30.790 31.823 0.008 0.000 0.730 57 V HN 0.461 nan 8.190 nan 0.000 0.479 58 I N 1.078 121.650 120.570 0.003 0.000 2.406 58 I HA -0.029 4.141 4.170 0.000 0.000 0.249 58 I C 1.784 177.901 176.117 0.000 0.000 1.122 58 I CA 0.992 62.294 61.300 0.002 0.000 1.431 58 I CB -0.186 37.816 38.000 0.003 0.000 1.087 58 I HN 0.335 nan 8.210 nan 0.000 0.424 59 N N 0.647 119.347 118.700 0.000 0.000 2.383 59 N HA -0.045 4.695 4.740 0.000 0.000 0.192 59 N C 1.261 176.769 175.510 -0.003 0.000 1.141 59 N CA 0.364 53.414 53.050 -0.001 0.000 0.851 59 N CB 0.044 38.530 38.487 -0.001 0.000 0.976 59 N HN 0.390 nan 8.380 nan 0.000 0.465 60 E N 0.285 120.482 120.200 -0.004 0.000 2.150 60 E HA -0.141 4.209 4.350 0.000 0.000 0.193 60 E C 1.010 177.606 176.600 -0.006 0.000 0.985 60 E CA 0.895 57.291 56.400 -0.007 0.000 0.814 60 E CB 0.144 29.839 29.700 -0.008 0.000 0.752 60 E HN 0.300 nan 8.360 nan 0.000 0.466 61 Q N -0.122 119.675 119.800 -0.004 0.000 2.432 61 Q HA -0.101 4.239 4.340 0.000 0.000 0.205 61 Q C 1.677 177.675 176.000 -0.003 0.000 0.945 61 Q CA 0.664 56.465 55.803 -0.003 0.000 0.924 61 Q CB 0.197 28.933 28.738 -0.002 0.000 1.016 61 Q HN 0.089 nan 8.270 nan 0.000 0.503 62 Q N 0.278 120.077 119.800 -0.003 0.000 2.013 62 Q HA 0.074 4.414 4.340 0.000 0.000 0.195 62 Q C 1.874 177.872 176.000 -0.003 0.000 0.974 62 Q CA 1.624 57.425 55.803 -0.003 0.000 0.826 62 Q CB -0.507 28.230 28.738 -0.002 0.000 0.895 62 Q HN 0.271 nan 8.270 nan 0.000 0.448 63 A N 0.429 123.246 122.820 -0.004 0.000 1.933 63 A HA 0.018 4.338 4.320 0.000 0.000 0.218 63 A C 2.146 179.726 177.584 -0.006 0.000 1.175 63 A CA 1.785 53.819 52.037 -0.005 0.000 0.628 63 A CB -1.047 17.950 19.000 -0.006 0.000 0.814 63 A HN 0.506 nan 8.150 nan 0.000 0.444 64 A N -1.200 121.616 122.820 -0.006 0.000 2.235 64 A HA 0.478 4.798 4.320 0.000 0.000 0.208 64 A C 1.940 179.521 177.584 -0.005 0.000 1.172 64 A CA 1.289 53.322 52.037 -0.007 0.000 0.786 64 A CB -0.429 18.567 19.000 -0.008 0.000 0.804 64 A HN 0.928 nan 8.150 nan 0.000 0.479 65 A N -1.163 121.654 122.820 -0.004 0.000 2.229 65 A HA 0.574 4.894 4.320 0.000 0.000 0.211 65 A C 2.087 179.669 177.584 -0.003 0.000 1.193 65 A CA 0.948 52.983 52.037 -0.004 0.000 0.879 65 A CB -0.367 18.631 19.000 -0.003 0.000 0.911 65 A HN 0.774 nan 8.150 nan 0.000 0.492 66 A N 0.106 122.924 122.820 -0.003 0.000 2.066 66 A HA 0.387 4.707 4.320 0.000 0.000 0.218 66 A C 1.641 179.223 177.584 -0.003 0.000 1.157 66 A CA 1.088 53.123 52.037 -0.003 0.000 0.670 66 A CB -0.582 18.416 19.000 -0.003 0.000 0.804 66 A HN 1.016 nan 8.150 nan 0.000 0.453 67 A N -0.371 122.447 122.820 -0.004 0.000 3.077 67 A HA 0.565 4.885 4.320 0.000 0.000 0.255 67 A C 0.617 178.200 177.584 -0.003 0.000 1.728 67 A CA 0.566 52.601 52.037 -0.003 0.000 1.383 67 A CB -1.298 17.699 19.000 -0.004 0.000 1.097 67 A HN 1.511 nan 8.150 nan 0.000 0.634 68 A N -0.567 122.251 122.820 -0.003 0.000 2.307 68 A HA 0.576 4.896 4.320 0.000 0.000 0.227 68 A C 0.330 177.913 177.584 -0.002 0.000 2.319 68 A CA 0.335 52.370 52.037 -0.002 0.000 1.868 68 A CB -0.974 18.024 19.000 -0.002 0.000 0.663 68 A HN 1.564 nan 8.150 nan 0.000 0.871 69 A N 0.427 123.246 122.820 -0.002 0.000 3.179 69 A HA 1.090 5.410 4.320 0.000 0.000 0.213 69 A C 0.696 178.279 177.584 -0.001 0.000 1.752 69 A CA 0.081 52.117 52.037 -0.002 0.000 0.857 69 A CB 0.486 19.485 19.000 -0.002 0.000 1.798 69 A HN 2.579 nan 8.150 nan 0.000 0.606 81 A N -3.046 119.773 122.820 -0.001 0.000 2.566 81 A HA 1.045 5.365 4.320 0.000 0.000 0.291 81 A C 0.897 178.481 177.584 -0.001 0.000 1.278 81 A CA 1.195 53.231 52.037 -0.001 0.000 0.711 81 A CB 0.043 19.043 19.000 -0.001 0.000 1.332 81 A HN 2.790 nan 8.150 nan 0.000 0.478 82 A N -1.593 121.227 122.820 -0.001 0.000 1.619 82 A HA 0.157 4.477 4.320 0.000 0.000 0.328 82 A C 1.577 179.161 177.584 -0.001 0.000 1.894 82 A CA 2.068 54.105 52.037 -0.001 0.000 1.077 82 A CB -2.198 16.802 19.000 -0.000 0.000 1.467 82 A HN 2.821 nan 8.150 nan 0.000 0.713 83 A N -0.151 122.668 122.820 -0.001 0.000 2.445 83 A HA 0.714 5.034 4.320 0.000 0.000 0.242 83 A C 1.275 178.859 177.584 -0.001 0.000 1.075 83 A CA 0.996 53.032 52.037 -0.001 0.000 0.777 83 A CB 0.228 19.228 19.000 -0.001 0.000 1.013 83 A HN 2.350 nan 8.150 nan 0.000 0.493 84 A N 2.231 125.051 122.820 -0.001 0.000 2.179 84 A HA 0.605 4.925 4.320 0.000 0.000 0.224 84 A C 1.526 179.109 177.584 -0.001 0.000 1.759 84 A CA 0.646 52.683 52.037 -0.001 0.000 0.688 84 A CB -1.053 17.947 19.000 -0.000 0.000 1.342 84 A HN 2.081 nan 8.150 nan 0.000 0.543 85 A N -0.517 122.302 122.820 -0.001 0.000 2.526 85 A HA 0.496 4.817 4.320 0.000 0.000 0.287 85 A C 0.662 178.245 177.584 -0.001 0.000 1.232 85 A CA 1.055 53.092 52.037 -0.001 0.000 0.900 85 A CB -0.815 18.185 19.000 -0.000 0.000 1.077 85 A HN 1.861 nan 8.150 nan 0.000 0.535 86 A N 1.415 124.235 122.820 -0.001 0.000 1.920 86 A HA 0.539 4.859 4.320 0.000 0.000 0.204 86 A C 1.023 178.606 177.584 -0.002 0.000 1.850 86 A CA 0.824 52.860 52.037 -0.001 0.000 1.593 86 A CB -0.707 18.292 19.000 -0.001 0.000 1.470 86 A HN 2.128 nan 8.150 nan 0.000 0.377 87 A N -0.961 121.858 122.820 -0.002 0.000 2.631 87 A HA 0.713 5.033 4.320 0.000 0.000 0.258 87 A C 1.349 178.932 177.584 -0.002 0.000 1.027 87 A CA 1.290 53.326 52.037 -0.002 0.000 1.015 87 A CB -0.506 18.492 19.000 -0.002 0.000 1.206 87 A HN 1.605 nan 8.150 nan 0.000 0.556 88 A N 0.087 122.906 122.820 -0.001 0.000 1.943 88 A HA 0.527 4.847 4.320 0.000 0.000 0.213 88 A C 1.724 179.307 177.584 -0.001 0.000 1.181 88 A CA 1.266 53.302 52.037 -0.001 0.000 0.653 88 A CB -0.397 18.602 19.000 -0.001 0.000 0.833 88 A HN 1.300 nan 8.150 nan 0.000 0.451 89 A N -0.389 122.430 122.820 -0.001 0.000 2.840 89 A HA 0.599 4.919 4.320 0.000 0.000 0.269 89 A C 1.310 178.894 177.584 -0.001 0.000 1.439 89 A CA 0.631 52.667 52.037 -0.001 0.000 1.083 89 A CB -0.850 18.149 19.000 -0.001 0.000 1.019 89 A HN 0.793 nan 8.150 nan 0.000 0.607 90 A N -0.924 121.895 122.820 -0.001 0.000 2.197 90 A HA 0.543 4.863 4.320 0.000 0.000 0.210 90 A C 1.694 179.277 177.584 -0.002 0.000 1.180 90 A CA 0.866 52.902 52.037 -0.002 0.000 0.846 90 A CB 0.028 19.026 19.000 -0.002 0.000 0.884 90 A HN 1.037 nan 8.150 nan 0.000 0.487 91 A N -0.401 122.418 122.820 -0.001 0.000 2.415 91 A HA 0.622 4.942 4.320 0.000 0.000 0.248 91 A C 1.800 179.384 177.584 -0.001 0.000 1.299 91 A CA 0.833 52.869 52.037 -0.001 0.000 0.899 91 A CB -0.620 18.380 19.000 -0.001 0.000 0.997 91 A HN 0.706 nan 8.150 nan 0.000 0.506 92 A N 0.330 123.150 122.820 -0.001 0.000 1.877 92 A HA 0.171 4.491 4.320 0.000 0.000 0.216 92 A C 1.965 179.548 177.584 -0.001 0.000 1.186 92 A CA 1.576 53.613 52.037 -0.001 0.000 0.620 92 A CB -0.608 18.391 19.000 -0.000 0.000 0.822 92 A HN 1.184 nan 8.150 nan 0.000 0.443 93 A N -1.407 121.413 122.820 -0.001 0.000 2.503 93 A HA 0.598 4.918 4.320 0.000 0.000 0.263 93 A C 0.890 178.474 177.584 -0.001 0.000 1.360 93 A CA 0.707 52.744 52.037 -0.001 0.000 0.969 93 A CB -0.821 18.178 19.000 -0.001 0.000 1.000 93 A HN 1.263 nan 8.150 nan 0.000 0.530 94 A N -1.559 121.261 122.820 -0.001 0.000 2.524 94 A HA 0.620 4.940 4.320 0.000 0.000 0.267 94 A C 1.349 178.932 177.584 -0.001 0.000 0.881 94 A CA 0.701 52.738 52.037 -0.001 0.000 1.077 94 A CB -0.479 18.520 19.000 -0.001 0.000 1.220 94 A HN 0.846 nan 8.150 nan 0.000 0.488 95 A N 0.134 122.954 122.820 -0.001 0.000 1.930 95 A HA 0.549 4.869 4.320 0.000 0.000 0.215 95 A C 1.572 179.155 177.584 -0.001 0.000 1.176 95 A CA 1.340 53.377 52.037 -0.001 0.000 0.632 95 A CB -0.437 18.563 19.000 -0.000 0.000 0.819 95 A HN 1.285 nan 8.150 nan 0.000 0.445 96 A N 0.000 122.820 122.820 -0.001 0.000 2.254 96 A HA 0.000 4.320 4.320 0.000 0.000 0.244 96 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 96 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 96 A HN 0.000 nan 8.150 nan 0.000 0.486