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 2zko_1_B DATA FIRST_RESID 1 DATA SEQUENCE MDPNTVSSFQ VDCFLWHVRK RVADQELGDA PFLDRLRRDQ KSLRGRGSTL DATA SEQUENCE GLDIETATRA GKQIVERILK 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 M HA 0.000 nan 4.480 nan 0.000 0.000 1 M C 0.000 176.296 176.300 -0.007 0.000 0.000 1 M CA 0.000 55.291 55.300 -0.015 0.000 0.000 1 M CB 0.000 32.594 32.600 -0.011 0.000 0.000 2 D N 4.874 125.269 120.400 -0.009 0.000 2.412 2 D HA 0.230 4.858 4.640 -0.019 0.000 0.257 2 D C -1.595 174.710 176.300 0.008 0.000 1.217 2 D CA -0.577 53.422 54.000 -0.001 0.000 0.897 2 D CB 1.251 42.050 40.800 -0.003 0.000 1.132 2 D HN 0.195 nan 8.370 nan 0.000 0.493 3 P HA -0.183 nan 4.420 nan 0.000 0.215 3 P C 0.684 178.000 177.300 0.027 0.000 1.163 3 P CA 1.157 64.267 63.100 0.017 0.000 0.894 3 P CB 0.166 31.874 31.700 0.013 0.000 0.791 4 N N -1.894 116.821 118.700 0.025 0.000 2.331 4 N HA -0.067 4.662 4.740 -0.019 0.000 0.180 4 N C 1.582 177.120 175.510 0.046 0.000 1.019 4 N CA 1.188 54.258 53.050 0.033 0.000 0.881 4 N CB -1.160 37.344 38.487 0.027 0.000 0.972 4 N HN 0.155 nan 8.380 nan 0.000 0.435 5 T N 0.189 114.765 114.554 0.037 0.000 2.746 5 T HA -0.050 4.289 4.350 -0.019 0.000 0.267 5 T C 2.073 176.820 174.700 0.078 0.000 1.039 5 T CA 0.951 63.076 62.100 0.042 0.000 1.142 5 T CB -0.267 68.606 68.868 0.007 0.000 0.866 5 T HN -0.022 nan 8.240 nan 0.000 0.444 6 V N 2.239 122.194 119.914 0.068 0.000 2.307 6 V HA -0.161 3.947 4.120 -0.019 0.000 0.245 6 V C 2.832 179.014 176.094 0.147 0.000 1.045 6 V CA 1.949 64.316 62.300 0.111 0.000 1.024 6 V CB -0.986 30.878 31.823 0.068 0.000 0.651 6 V HN 0.628 nan 8.190 nan 0.000 0.449 7 S N -0.010 115.746 115.700 0.093 0.000 2.368 7 S HA -0.205 4.253 4.470 -0.019 0.000 0.225 7 S C 2.065 176.719 174.600 0.090 0.000 1.030 7 S CA 1.697 59.943 58.200 0.076 0.000 0.999 7 S CB -0.652 62.577 63.200 0.048 0.000 0.844 7 S HN 0.495 nan 8.310 nan 0.000 0.459 8 S N 1.453 117.215 115.700 0.102 0.000 2.368 8 S HA 0.009 4.467 4.470 -0.019 0.000 0.225 8 S C 1.389 176.077 174.600 0.146 0.000 1.030 8 S CA 1.245 59.509 58.200 0.107 0.000 0.999 8 S CB -0.639 62.619 63.200 0.097 0.000 0.844 8 S HN 0.567 nan 8.310 nan 0.000 0.459 9 F N 2.449 122.415 119.950 0.026 0.000 2.095 9 F HA -0.185 4.332 4.527 -0.017 0.000 0.298 9 F C 2.340 178.166 175.800 0.044 0.000 1.104 9 F CA 1.631 59.646 58.000 0.025 0.000 1.232 9 F CB -0.691 38.314 39.000 0.009 0.000 0.987 9 F HN 0.186 nan 8.300 nan 0.000 0.475 10 Q N -0.350 119.452 119.800 0.004 0.000 2.061 10 Q HA -0.186 4.142 4.340 -0.019 0.000 0.204 10 Q C 2.324 178.302 176.000 -0.038 0.000 0.984 10 Q CA 2.157 57.912 55.803 -0.081 0.000 0.846 10 Q CB -0.619 28.131 28.738 0.021 0.000 0.902 10 Q HN 0.349 nan 8.270 nan 0.000 0.421 11 V N 1.539 121.471 119.914 0.030 0.000 2.295 11 V HA -0.270 3.838 4.120 -0.019 0.000 0.246 11 V C 1.621 177.774 176.094 0.098 0.000 1.049 11 V CA 2.018 64.376 62.300 0.097 0.000 1.024 11 V CB -0.544 31.333 31.823 0.089 0.000 0.648 11 V HN 0.351 nan 8.190 nan 0.000 0.447 12 D N -0.610 119.807 120.400 0.028 0.000 2.149 12 D HA -0.170 4.459 4.640 -0.019 0.000 0.198 12 D C 2.180 178.477 176.300 -0.004 0.000 0.990 12 D CA 1.682 55.693 54.000 0.018 0.000 0.839 12 D CB -0.434 40.374 40.800 0.013 0.000 0.948 12 D HN 0.464 nan 8.370 nan 0.000 0.460 13 C N 0.293 119.499 119.300 -0.157 0.000 2.432 13 C HA -0.145 4.303 4.460 -0.019 0.000 0.277 13 C C 2.504 177.568 174.990 0.124 0.000 1.249 13 C CA 0.072 59.006 59.018 -0.140 0.000 1.725 13 C CB -1.202 26.303 27.740 -0.391 0.000 2.028 13 C HN 0.291 nan 8.230 nan 0.000 0.477 14 F N 1.546 121.490 119.950 -0.009 0.000 2.102 14 F HA -0.102 4.413 4.527 -0.019 0.000 0.298 14 F C 2.064 177.945 175.800 0.134 0.000 1.105 14 F CA 1.571 59.608 58.000 0.061 0.000 1.239 14 F CB -0.613 38.396 39.000 0.014 0.000 0.991 14 F HN 0.126 nan 8.300 nan 0.000 0.474 15 L N -1.588 119.612 121.223 -0.037 0.000 2.141 15 L HA -0.209 4.120 4.340 -0.019 0.000 0.209 15 L C 2.317 179.132 176.870 -0.092 0.000 1.094 15 L CA 1.421 56.169 54.840 -0.153 0.000 0.763 15 L CB -1.019 41.031 42.059 -0.014 0.000 0.908 15 L HN 0.389 nan 8.230 nan 0.000 0.437 16 W N 0.790 122.015 121.300 -0.125 0.000 2.355 16 W HA -0.276 4.377 4.660 -0.013 0.000 0.309 16 W C 2.819 179.283 176.519 -0.093 0.000 1.206 16 W CA 2.131 59.411 57.345 -0.108 0.000 1.284 16 W CB -0.220 29.191 29.460 -0.082 0.000 1.145 16 W HN 0.237 nan 8.180 nan 0.000 0.502 17 H N -0.672 118.462 119.070 0.107 0.000 2.352 17 H HA -0.207 4.338 4.556 -0.019 0.000 0.299 17 H C 1.985 177.156 175.328 -0.262 0.000 1.097 17 H CA 3.125 59.154 56.048 -0.031 0.000 1.311 17 H CB -0.525 29.279 29.762 0.070 0.000 1.377 17 H HN 0.019 nan 8.280 nan 0.000 0.504 18 V N 0.837 120.515 119.914 -0.393 0.000 2.295 18 V HA -0.262 3.847 4.120 -0.019 0.000 0.246 18 V C 2.526 178.424 176.094 -0.327 0.000 1.049 18 V CA 2.350 64.401 62.300 -0.414 0.000 1.024 18 V CB -0.478 31.084 31.823 -0.434 0.000 0.648 18 V HN 0.426 nan 8.190 nan 0.000 0.447 19 R N -0.008 120.299 120.500 -0.321 0.000 2.096 19 R HA -0.166 4.162 4.340 -0.019 0.000 0.235 19 R C 2.422 178.530 176.300 -0.320 0.000 1.127 19 R CA 1.521 57.495 56.100 -0.210 0.000 0.968 19 R CB -0.363 29.684 30.300 -0.421 0.000 0.861 19 R HN 0.463 nan 8.270 nan 0.000 0.440 20 K N 0.533 120.533 120.400 -0.666 0.000 2.057 20 K HA -0.131 4.177 4.320 -0.019 0.000 0.207 20 K C 1.953 178.340 176.600 -0.356 0.000 1.049 20 K CA 1.122 57.029 56.287 -0.632 0.000 0.931 20 K CB 0.157 32.139 32.500 -0.862 0.000 0.714 20 K HN -0.007 nan 8.250 nan 0.000 0.440 21 R N 0.481 120.750 120.500 -0.386 0.000 2.092 21 R HA -0.062 4.266 4.340 -0.019 0.000 0.231 21 R C 2.333 178.522 176.300 -0.184 0.000 1.119 21 R CA 0.866 56.798 56.100 -0.280 0.000 0.970 21 R CB -0.860 29.244 30.300 -0.326 0.000 0.864 21 R HN 0.124 nan 8.270 nan 0.000 0.440 22 V N 1.491 121.304 119.914 -0.167 0.000 2.287 22 V HA -0.259 3.849 4.120 -0.019 0.000 0.248 22 V C 2.578 178.587 176.094 -0.143 0.000 1.053 22 V CA 1.991 64.200 62.300 -0.152 0.000 1.027 22 V CB -0.925 30.805 31.823 -0.155 0.000 0.646 22 V HN 0.323 nan 8.190 nan 0.000 0.447 23 A N -0.151 122.633 122.820 -0.060 0.000 1.908 23 A HA -0.267 4.041 4.320 -0.019 0.000 0.218 23 A C 1.982 179.525 177.584 -0.068 0.000 1.181 23 A CA 2.072 54.091 52.037 -0.030 0.000 0.627 23 A CB -0.668 18.338 19.000 0.010 0.000 0.818 23 A HN 0.549 nan 8.150 nan 0.000 0.445 24 D N -0.308 120.039 120.400 -0.089 0.000 2.178 24 D HA -0.101 4.527 4.640 -0.019 0.000 0.201 24 D C 1.598 177.858 176.300 -0.067 0.000 0.980 24 D CA 0.912 54.869 54.000 -0.072 0.000 0.842 24 D CB -0.220 40.532 40.800 -0.080 0.000 0.948 24 D HN 0.397 nan 8.370 nan 0.000 0.472 25 Q N 0.473 120.222 119.800 -0.084 0.000 2.415 25 Q HA -0.018 4.311 4.340 -0.019 0.000 0.206 25 Q C -0.140 175.811 176.000 -0.082 0.000 0.946 25 Q CA 0.229 55.984 55.803 -0.079 0.000 0.951 25 Q CB 0.331 29.015 28.738 -0.090 0.000 1.026 25 Q HN 0.245 nan 8.270 nan 0.000 0.510 26 E N -0.368 119.783 120.200 -0.082 0.000 2.416 26 E HA -0.212 4.126 4.350 -0.019 0.000 0.249 26 E C 0.236 176.771 176.600 -0.109 0.000 1.124 26 E CA 0.407 56.760 56.400 -0.078 0.000 0.732 26 E CB -1.790 27.877 29.700 -0.056 0.000 1.286 26 E HN 0.392 nan 8.360 nan 0.000 0.394 27 L N -1.384 119.742 121.223 -0.161 0.000 2.664 27 L HA 0.236 4.564 4.340 -0.019 0.000 0.233 27 L C 1.402 178.071 176.870 -0.335 0.000 1.113 27 L CA 0.445 55.152 54.840 -0.221 0.000 0.896 27 L CB 0.598 42.514 42.059 -0.240 0.000 1.163 27 L HN 0.141 nan 8.230 nan 0.000 0.497 28 G N 0.562 109.166 108.800 -0.327 0.000 2.372 28 G HA2 0.330 4.279 3.960 -0.019 0.000 0.283 28 G HA3 0.330 4.279 3.960 -0.019 0.000 0.283 28 G C -0.682 174.143 174.900 -0.126 0.000 1.177 28 G CA -0.353 44.521 45.100 -0.377 0.000 0.842 28 G HN 0.160 nan 8.290 nan 0.000 0.503 29 D N 1.076 121.429 120.400 -0.078 0.000 2.411 29 D HA 0.396 5.024 4.640 -0.019 0.000 0.251 29 D C 1.457 177.802 176.300 0.076 0.000 1.201 29 D CA -0.011 53.992 54.000 0.004 0.000 0.996 29 D CB 0.911 41.709 40.800 -0.002 0.000 1.101 29 D HN 0.342 nan 8.370 nan 0.000 0.504 30 A N 0.075 122.925 122.820 0.050 0.000 1.883 30 A HA -0.056 4.252 4.320 -0.019 0.000 0.217 30 A C -0.391 177.235 177.584 0.070 0.000 1.186 30 A CA 1.503 53.572 52.037 0.053 0.000 0.624 30 A CB -1.766 17.253 19.000 0.031 0.000 0.822 30 A HN 0.579 nan 8.150 nan 0.000 0.444 31 P HA -0.144 nan 4.420 nan 0.000 0.216 31 P C 1.410 178.763 177.300 0.088 0.000 1.150 31 P CA 0.938 64.078 63.100 0.066 0.000 0.837 31 P CB -0.143 31.593 31.700 0.060 0.000 0.786 32 F N 0.178 120.112 119.950 -0.028 0.000 2.134 32 F HA -0.161 4.360 4.527 -0.009 0.000 0.299 32 F C 1.914 177.686 175.800 -0.048 0.000 1.097 32 F CA 1.462 59.436 58.000 -0.043 0.000 1.264 32 F CB -0.719 38.245 39.000 -0.059 0.000 1.001 32 F HN -0.253 nan 8.300 nan 0.000 0.479 33 L N -0.275 121.044 121.223 0.161 0.000 2.093 33 L HA -0.198 4.131 4.340 -0.019 0.000 0.208 33 L C 2.088 178.956 176.870 -0.004 0.000 1.085 33 L CA 1.173 56.049 54.840 0.059 0.000 0.755 33 L CB -0.882 41.227 42.059 0.085 0.000 0.904 33 L HN 0.069 nan 8.230 nan 0.000 0.435 34 D N 0.300 120.704 120.400 0.008 0.000 2.123 34 D HA -0.161 4.467 4.640 -0.019 0.000 0.196 34 D C 2.356 178.645 176.300 -0.019 0.000 0.992 34 D CA 1.209 55.211 54.000 0.003 0.000 0.833 34 D CB -0.104 40.702 40.800 0.011 0.000 0.954 34 D HN 0.266 nan 8.370 nan 0.000 0.455 35 R N -0.145 120.313 120.500 -0.070 0.000 2.092 35 R HA -0.039 4.289 4.340 -0.019 0.000 0.231 35 R C 2.299 178.550 176.300 -0.082 0.000 1.119 35 R CA 0.257 56.302 56.100 -0.092 0.000 0.970 35 R CB -0.379 29.825 30.300 -0.159 0.000 0.864 35 R HN 0.129 nan 8.270 nan 0.000 0.440 36 L N 1.413 122.533 121.223 -0.172 0.000 2.012 36 L HA -0.200 4.128 4.340 -0.019 0.000 0.210 36 L C 2.529 179.543 176.870 0.239 0.000 1.073 36 L CA 1.759 56.553 54.840 -0.076 0.000 0.748 36 L CB -0.371 41.524 42.059 -0.273 0.000 0.891 36 L HN 0.027 nan 8.230 nan 0.000 0.431 37 R N -0.676 119.898 120.500 0.123 0.000 2.073 37 R HA -0.206 4.122 4.340 -0.019 0.000 0.234 37 R C 2.581 178.942 176.300 0.102 0.000 1.134 37 R CA 1.719 57.899 56.100 0.133 0.000 0.952 37 R CB -0.339 30.005 30.300 0.073 0.000 0.850 37 R HN 0.374 nan 8.270 nan 0.000 0.433 38 R N 0.176 120.716 120.500 0.067 0.000 2.081 38 R HA -0.136 4.192 4.340 -0.019 0.000 0.235 38 R C 1.138 177.465 176.300 0.044 0.000 1.131 38 R CA 2.120 58.244 56.100 0.041 0.000 0.960 38 R CB -0.160 30.154 30.300 0.024 0.000 0.856 38 R HN 0.255 nan 8.270 nan 0.000 0.436 39 D N 0.153 120.608 120.400 0.092 0.000 2.183 39 D HA -0.167 4.461 4.640 -0.019 0.000 0.203 39 D C 1.785 178.042 176.300 -0.071 0.000 0.969 39 D CA 0.829 54.880 54.000 0.086 0.000 0.842 39 D CB -0.174 40.752 40.800 0.210 0.000 0.957 39 D HN 0.415 nan 8.370 nan 0.000 0.484 40 Q N 0.994 120.755 119.800 -0.066 0.000 2.061 40 Q HA -0.191 4.138 4.340 -0.019 0.000 0.204 40 Q C 1.799 177.653 176.000 -0.242 0.000 0.984 40 Q CA 1.437 56.987 55.803 -0.422 0.000 0.846 40 Q CB 0.148 28.787 28.738 -0.165 0.000 0.902 40 Q HN 0.140 nan 8.270 nan 0.000 0.421 41 K N -0.131 120.212 120.400 -0.095 0.000 2.063 41 K HA -0.146 4.163 4.320 -0.019 0.000 0.208 41 K C 2.366 178.934 176.600 -0.054 0.000 1.048 41 K CA 1.394 57.644 56.287 -0.060 0.000 0.928 41 K CB -0.291 32.196 32.500 -0.022 0.000 0.713 41 K HN 0.115 nan 8.250 nan 0.000 0.442 42 S N 1.111 116.786 115.700 -0.042 0.000 2.356 42 S HA -0.093 4.365 4.470 -0.019 0.000 0.223 42 S C 1.955 176.554 174.600 -0.002 0.000 1.032 42 S CA 0.966 59.158 58.200 -0.014 0.000 1.005 42 S CB -0.212 62.991 63.200 0.004 0.000 0.867 42 S HN 0.203 nan 8.310 nan 0.000 0.449 43 L N 0.844 122.040 121.223 -0.045 0.000 2.083 43 L HA -0.049 4.279 4.340 -0.019 0.000 0.209 43 L C 2.941 179.855 176.870 0.074 0.000 1.083 43 L CA 1.255 56.113 54.840 0.031 0.000 0.752 43 L CB -0.451 41.505 42.059 -0.172 0.000 0.899 43 L HN 0.289 nan 8.230 nan 0.000 0.433 44 R N -0.206 120.267 120.500 -0.046 0.000 2.081 44 R HA -0.122 4.206 4.340 -0.019 0.000 0.235 44 R C 2.370 178.661 176.300 -0.015 0.000 1.131 44 R CA 1.337 57.418 56.100 -0.032 0.000 0.960 44 R CB -0.767 29.492 30.300 -0.069 0.000 0.856 44 R HN 0.439 nan 8.270 nan 0.000 0.436 45 G N 1.014 109.802 108.800 -0.020 0.000 2.404 45 G HA2 -0.255 3.694 3.960 -0.019 0.000 0.215 45 G HA3 -0.255 3.694 3.960 -0.019 0.000 0.215 45 G C 1.416 176.286 174.900 -0.050 0.000 1.174 45 G CA 0.426 45.508 45.100 -0.029 0.000 0.780 45 G HN 0.236 nan 8.290 nan 0.000 0.537 46 R N 0.120 120.603 120.500 -0.029 0.000 2.081 46 R HA -0.027 4.302 4.340 -0.019 0.000 0.235 46 R C 2.903 178.996 176.300 -0.345 0.000 1.131 46 R CA 1.105 57.138 56.100 -0.113 0.000 0.960 46 R CB -0.628 29.688 30.300 0.028 0.000 0.856 46 R HN 0.359 nan 8.270 nan 0.000 0.436 47 G N 0.069 108.728 108.800 -0.235 0.000 2.418 47 G HA2 -0.258 3.691 3.960 -0.019 0.000 0.217 47 G HA3 -0.258 3.691 3.960 -0.019 0.000 0.217 47 G C 1.449 176.225 174.900 -0.206 0.000 1.158 47 G CA 0.876 45.789 45.100 -0.311 0.000 0.771 47 G HN 0.230 nan 8.290 nan 0.000 0.545 48 S N 0.266 115.898 115.700 -0.113 0.000 2.368 48 S HA -0.121 4.337 4.470 -0.019 0.000 0.225 48 S C 2.540 177.075 174.600 -0.108 0.000 1.030 48 S CA 1.717 59.864 58.200 -0.087 0.000 0.999 48 S CB -0.508 62.658 63.200 -0.056 0.000 0.844 48 S HN 0.441 nan 8.310 nan 0.000 0.459 49 T N 2.460 116.937 114.554 -0.128 0.000 2.759 49 T HA 0.025 4.363 4.350 -0.019 0.000 0.269 49 T C 1.570 176.183 174.700 -0.146 0.000 1.042 49 T CA 0.977 63.005 62.100 -0.120 0.000 1.140 49 T CB -0.283 68.517 68.868 -0.114 0.000 0.864 49 T HN 0.270 nan 8.240 nan 0.000 0.455 50 L N -0.046 121.041 121.223 -0.226 0.000 2.509 50 L HA 0.264 4.593 4.340 -0.019 0.000 0.222 50 L C 1.823 178.593 176.870 -0.166 0.000 1.123 50 L CA 0.331 55.030 54.840 -0.234 0.000 0.856 50 L CB -0.314 41.499 42.059 -0.409 0.000 0.985 50 L HN 0.457 nan 8.230 nan 0.000 0.456 51 G N 0.954 109.669 108.800 -0.142 0.000 2.198 51 G HA2 -0.262 3.687 3.960 -0.019 0.000 0.257 51 G HA3 -0.262 3.687 3.960 -0.019 0.000 0.257 51 G C -0.038 174.822 174.900 -0.067 0.000 1.042 51 G CA 0.088 45.137 45.100 -0.084 0.000 0.791 51 G HN 0.223 nan 8.290 nan 0.000 0.502 52 L N -0.558 120.609 121.223 -0.094 0.000 2.313 52 L HA 0.672 5.001 4.340 -0.019 0.000 0.268 52 L C -0.226 176.690 176.870 0.077 0.000 1.010 52 L CA -1.171 53.666 54.840 -0.004 0.000 0.814 52 L CB 1.573 43.636 42.059 0.005 0.000 1.304 52 L HN 0.125 nan 8.230 nan 0.000 0.441 53 D N 0.569 121.048 120.400 0.131 0.000 2.256 53 D HA 0.294 4.923 4.640 -0.019 0.000 0.240 53 D C 0.855 177.252 176.300 0.162 0.000 1.062 53 D CA -0.321 53.748 54.000 0.116 0.000 0.832 53 D CB 1.807 42.645 40.800 0.063 0.000 1.135 53 D HN 0.391 nan 8.370 nan 0.000 0.484 54 I N 2.597 123.244 120.570 0.130 0.000 2.208 54 I HA -0.240 3.918 4.170 -0.019 0.000 0.245 54 I C 2.012 178.120 176.117 -0.015 0.000 1.097 54 I CA 0.836 62.150 61.300 0.024 0.000 1.363 54 I CB 0.096 38.067 38.000 -0.048 0.000 1.051 54 I HN 0.447 nan 8.210 nan 0.000 0.413 55 E N 0.513 120.721 120.200 0.014 0.000 2.077 55 E HA -0.197 4.141 4.350 -0.019 0.000 0.193 55 E C 2.300 178.902 176.600 0.004 0.000 0.989 55 E CA 2.137 58.544 56.400 0.012 0.000 0.800 55 E CB -0.651 29.061 29.700 0.021 0.000 0.746 55 E HN 0.603 nan 8.360 nan 0.000 0.452 56 T N -0.538 114.028 114.554 0.020 0.000 2.777 56 T HA 0.043 4.382 4.350 -0.019 0.000 0.266 56 T C 2.146 176.855 174.700 0.014 0.000 1.040 56 T CA 1.326 63.437 62.100 0.018 0.000 1.141 56 T CB -0.252 68.636 68.868 0.034 0.000 0.868 56 T HN 0.135 nan 8.240 nan 0.000 0.444 57 A N 1.632 124.468 122.820 0.028 0.000 1.972 57 A HA -0.035 4.274 4.320 -0.019 0.000 0.219 57 A C 2.603 180.152 177.584 -0.059 0.000 1.169 57 A CA 2.067 54.100 52.037 -0.007 0.000 0.635 57 A CB -1.555 17.405 19.000 -0.065 0.000 0.810 57 A HN 0.552 nan 8.150 nan 0.000 0.446 58 T N -0.297 114.230 114.554 -0.045 0.000 2.720 58 T HA -0.174 4.165 4.350 -0.019 0.000 0.268 58 T C 2.063 176.762 174.700 -0.002 0.000 1.037 58 T CA 1.556 63.672 62.100 0.027 0.000 1.144 58 T CB -0.255 68.626 68.868 0.021 0.000 0.864 58 T HN 0.487 nan 8.240 nan 0.000 0.444 59 R N 0.687 121.159 120.500 -0.048 0.000 2.096 59 R HA 0.015 4.343 4.340 -0.019 0.000 0.235 59 R C 2.791 179.017 176.300 -0.124 0.000 1.127 59 R CA 1.302 57.348 56.100 -0.089 0.000 0.968 59 R CB -0.495 29.770 30.300 -0.059 0.000 0.861 59 R HN 0.392 nan 8.270 nan 0.000 0.440 60 A N 0.585 123.357 122.820 -0.080 0.000 1.898 60 A HA -0.058 4.250 4.320 -0.019 0.000 0.216 60 A C 2.376 179.890 177.584 -0.117 0.000 1.181 60 A CA 1.671 53.663 52.037 -0.075 0.000 0.620 60 A CB -0.971 18.015 19.000 -0.023 0.000 0.819 60 A HN 0.451 nan 8.150 nan 0.000 0.442 61 G N -0.255 108.480 108.800 -0.108 0.000 2.422 61 G HA2 -0.276 3.673 3.960 -0.019 0.000 0.218 61 G HA3 -0.276 3.673 3.960 -0.019 0.000 0.218 61 G C 1.619 176.254 174.900 -0.442 0.000 1.146 61 G CA 1.266 46.300 45.100 -0.111 0.000 0.769 61 G HN 0.605 nan 8.290 nan 0.000 0.547 62 K N 0.112 120.028 120.400 -0.805 0.000 2.026 62 K HA -0.163 4.145 4.320 -0.019 0.000 0.208 62 K C 2.483 178.723 176.600 -0.600 0.000 1.048 62 K CA 1.729 57.216 56.287 -1.333 0.000 0.929 62 K CB -0.263 31.693 32.500 -0.906 0.000 0.713 62 K HN 0.438 nan 8.250 nan 0.000 0.439 63 Q N 0.594 120.191 119.800 -0.338 0.000 2.050 63 Q HA -0.179 4.150 4.340 -0.019 0.000 0.202 63 Q C 2.061 177.971 176.000 -0.151 0.000 0.980 63 Q CA 1.878 57.566 55.803 -0.191 0.000 0.840 63 Q CB -0.110 28.553 28.738 -0.124 0.000 0.898 63 Q HN 0.431 nan 8.270 nan 0.000 0.424 64 I N -0.058 120.427 120.570 -0.143 0.000 2.179 64 I HA -0.280 3.879 4.170 -0.019 0.000 0.242 64 I C 2.282 178.357 176.117 -0.069 0.000 1.088 64 I CA 0.940 62.193 61.300 -0.079 0.000 1.357 64 I CB -0.250 37.723 38.000 -0.046 0.000 1.051 64 I HN 0.112 nan 8.210 nan 0.000 0.409 65 V N 0.678 120.529 119.914 -0.104 0.000 2.343 65 V HA -0.263 3.845 4.120 -0.019 0.000 0.247 65 V C 2.341 178.416 176.094 -0.031 0.000 1.051 65 V CA 1.862 64.146 62.300 -0.027 0.000 1.036 65 V CB -0.675 31.184 31.823 0.061 0.000 0.654 65 V HN 0.436 nan 8.190 nan 0.000 0.451 66 E N -0.116 120.029 120.200 -0.093 0.000 2.110 66 E HA -0.275 4.063 4.350 -0.019 0.000 0.193 66 E C 2.400 178.980 176.600 -0.032 0.000 0.988 66 E CA 1.382 57.749 56.400 -0.055 0.000 0.804 66 E CB -0.214 29.437 29.700 -0.082 0.000 0.745 66 E HN 0.492 nan 8.360 nan 0.000 0.458 67 R N 0.701 121.177 120.500 -0.040 0.000 2.081 67 R HA -0.155 4.173 4.340 -0.019 0.000 0.235 67 R C 2.188 178.483 176.300 -0.009 0.000 1.131 67 R CA 1.096 57.181 56.100 -0.023 0.000 0.960 67 R CB -0.154 30.130 30.300 -0.027 0.000 0.856 67 R HN 0.063 nan 8.270 nan 0.000 0.436 68 I N 0.849 121.417 120.570 -0.004 0.000 2.286 68 I HA -0.211 3.947 4.170 -0.019 0.000 0.248 68 I C 1.777 177.903 176.117 0.015 0.000 1.115 68 I CA 1.291 62.596 61.300 0.009 0.000 1.392 68 I CB 0.010 38.021 38.000 0.019 0.000 1.065 68 I HN 0.231 nan 8.210 nan 0.000 0.418 69 L N -0.533 120.700 121.223 0.017 0.000 2.558 69 L HA 0.015 4.344 4.340 -0.019 0.000 0.225 69 L C 1.478 178.357 176.870 0.015 0.000 1.128 69 L CA 0.064 54.917 54.840 0.023 0.000 0.868 69 L CB -0.492 41.588 42.059 0.035 0.000 1.006 69 L HN 0.102 nan 8.230 nan 0.000 0.454 70 K N 0.000 120.405 120.400 0.008 0.000 2.780 70 K HA 0.000 4.308 4.320 -0.019 0.000 0.191 70 K CA 0.000 56.290 56.287 0.005 0.000 0.838 70 K CB 0.000 32.500 32.500 0.000 0.000 1.064 70 K HN 0.000 nan 8.250 nan 0.000 0.543