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 2z0a_1_C DATA FIRST_RESID 0 DATA SEQUENCE GMDPNTVSSF QVDCFLWHVR KRLADQELGD APFLDRLRRD QKSLRGRGNT DATA SEQUENCE LGLDIETATR AGKQIVERIL EE 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.000 0 G HA3 0.000 3.960 3.960 -0.000 0.000 0.000 0 G C 0.000 174.894 174.900 -0.011 0.000 0.000 0 G CA 0.000 45.094 45.100 -0.009 0.000 0.000 1 M N 2.399 121.993 119.600 -0.010 0.000 2.311 1 M HA 0.638 5.117 4.480 -0.000 0.000 0.325 1 M C -1.231 175.066 176.300 -0.005 0.000 1.061 1 M CA -0.774 54.520 55.300 -0.012 0.000 0.957 1 M CB 1.899 34.489 32.600 -0.017 0.000 1.646 1 M HN -0.011 nan 8.290 nan 0.000 0.434 2 D N 6.815 127.213 120.400 -0.003 0.000 2.502 2 D HA 0.033 4.672 4.640 -0.000 0.000 0.249 2 D C -1.584 174.721 176.300 0.008 0.000 1.188 2 D CA -1.143 52.858 54.000 0.003 0.000 0.890 2 D CB 1.081 41.884 40.800 0.005 0.000 1.140 2 D HN 0.444 nan 8.370 nan 0.000 0.505 3 P HA -0.171 nan 4.420 nan 0.000 0.217 3 P C 0.722 178.037 177.300 0.025 0.000 1.148 3 P CA 0.886 63.995 63.100 0.016 0.000 0.828 3 P CB 0.311 32.019 31.700 0.013 0.000 0.783 4 N N -0.888 117.827 118.700 0.024 0.000 2.381 4 N HA -0.072 4.668 4.740 -0.000 0.000 0.182 4 N C 1.638 177.175 175.510 0.045 0.000 1.025 4 N CA 1.183 54.252 53.050 0.033 0.000 0.888 4 N CB -1.162 37.342 38.487 0.027 0.000 0.965 4 N HN 0.187 nan 8.380 nan 0.000 0.438 5 T N 0.169 114.746 114.554 0.038 0.000 2.777 5 T HA -0.027 4.323 4.350 -0.000 0.000 0.266 5 T C 2.112 176.861 174.700 0.081 0.000 1.040 5 T CA 0.740 62.868 62.100 0.046 0.000 1.141 5 T CB -0.194 68.682 68.868 0.013 0.000 0.868 5 T HN -0.022 nan 8.240 nan 0.000 0.444 6 V N 2.264 122.219 119.914 0.069 0.000 2.307 6 V HA -0.167 3.953 4.120 -0.000 0.000 0.245 6 V C 2.840 179.017 176.094 0.138 0.000 1.045 6 V CA 2.001 64.365 62.300 0.106 0.000 1.024 6 V CB -0.928 30.934 31.823 0.064 0.000 0.651 6 V HN 0.634 nan 8.190 nan 0.000 0.449 7 S N -0.207 115.546 115.700 0.089 0.000 2.370 7 S HA -0.226 4.244 4.470 -0.000 0.000 0.226 7 S C 2.065 176.718 174.600 0.087 0.000 1.033 7 S CA 1.798 60.042 58.200 0.073 0.000 1.011 7 S CB -0.680 62.548 63.200 0.048 0.000 0.852 7 S HN 0.489 nan 8.310 nan 0.000 0.457 8 S N 1.302 117.063 115.700 0.101 0.000 2.368 8 S HA 0.012 4.482 4.470 -0.000 0.000 0.225 8 S C 1.396 176.082 174.600 0.142 0.000 1.030 8 S CA 1.305 59.568 58.200 0.106 0.000 0.999 8 S CB -0.602 62.657 63.200 0.099 0.000 0.844 8 S HN 0.582 nan 8.310 nan 0.000 0.459 9 F N 2.318 122.285 119.950 0.028 0.000 2.113 9 F HA -0.126 4.401 4.527 0.000 0.000 0.297 9 F C 2.352 178.180 175.800 0.047 0.000 1.103 9 F CA 1.490 59.507 58.000 0.028 0.000 1.248 9 F CB -0.631 38.376 39.000 0.011 0.000 0.999 9 F HN 0.174 nan 8.300 nan 0.000 0.475 10 Q N -0.321 119.495 119.800 0.027 0.000 2.061 10 Q HA -0.186 4.154 4.340 -0.000 0.000 0.204 10 Q C 2.314 178.297 176.000 -0.028 0.000 0.984 10 Q CA 2.135 57.906 55.803 -0.053 0.000 0.846 10 Q CB -0.585 28.174 28.738 0.035 0.000 0.902 10 Q HN 0.341 nan 8.270 nan 0.000 0.421 11 V N 1.506 121.436 119.914 0.027 0.000 2.295 11 V HA -0.273 3.847 4.120 -0.000 0.000 0.246 11 V C 1.617 177.759 176.094 0.080 0.000 1.049 11 V CA 2.043 64.392 62.300 0.081 0.000 1.024 11 V CB -0.543 31.325 31.823 0.076 0.000 0.648 11 V HN 0.345 nan 8.190 nan 0.000 0.447 12 D N -0.660 119.747 120.400 0.012 0.000 2.149 12 D HA -0.165 4.475 4.640 -0.000 0.000 0.198 12 D C 2.169 178.453 176.300 -0.026 0.000 0.990 12 D CA 1.631 55.631 54.000 0.001 0.000 0.839 12 D CB -0.424 40.373 40.800 -0.005 0.000 0.948 12 D HN 0.462 nan 8.370 nan 0.000 0.460 13 C N 0.122 119.313 119.300 -0.182 0.000 2.432 13 C HA -0.129 4.331 4.460 -0.000 0.000 0.277 13 C C 2.502 177.560 174.990 0.114 0.000 1.249 13 C CA 0.027 58.951 59.018 -0.157 0.000 1.725 13 C CB -1.185 26.324 27.740 -0.386 0.000 2.028 13 C HN 0.285 nan 8.230 nan 0.000 0.477 14 F N 1.426 121.376 119.950 -0.000 0.000 2.171 14 F HA -0.066 4.462 4.527 0.002 0.000 0.300 14 F C 2.049 177.935 175.800 0.144 0.000 1.090 14 F CA 1.467 59.518 58.000 0.084 0.000 1.293 14 F CB -0.475 38.549 39.000 0.039 0.000 1.013 14 F HN 0.129 nan 8.300 nan 0.000 0.486 15 L N -1.604 119.641 121.223 0.036 0.000 2.093 15 L HA -0.213 4.127 4.340 -0.000 0.000 0.208 15 L C 2.303 179.136 176.870 -0.062 0.000 1.085 15 L CA 1.491 56.294 54.840 -0.062 0.000 0.755 15 L CB -1.070 41.011 42.059 0.037 0.000 0.904 15 L HN 0.374 nan 8.230 nan 0.000 0.435 16 W N 0.805 122.033 121.300 -0.120 0.000 2.358 16 W HA -0.273 4.387 4.660 -0.000 0.000 0.303 16 W C 2.818 179.271 176.519 -0.109 0.000 1.208 16 W CA 2.103 59.381 57.345 -0.111 0.000 1.274 16 W CB -0.215 29.193 29.460 -0.087 0.000 1.138 16 W HN 0.233 nan 8.180 nan 0.000 0.515 17 H N -0.468 118.647 119.070 0.075 0.000 2.319 17 H HA -0.212 4.344 4.556 0.000 0.000 0.299 17 H C 1.999 177.128 175.328 -0.331 0.000 1.092 17 H CA 3.150 59.142 56.048 -0.093 0.000 1.302 17 H CB -0.606 29.127 29.762 -0.050 0.000 1.373 17 H HN 0.028 nan 8.280 nan 0.000 0.497 18 V N 0.780 120.362 119.914 -0.553 0.000 2.343 18 V HA -0.262 3.858 4.120 -0.000 0.000 0.247 18 V C 2.562 178.436 176.094 -0.367 0.000 1.051 18 V CA 2.340 64.332 62.300 -0.514 0.000 1.036 18 V CB -0.478 31.094 31.823 -0.418 0.000 0.654 18 V HN 0.415 nan 8.190 nan 0.000 0.451 19 R N 0.196 120.499 120.500 -0.329 0.000 2.075 19 R HA -0.182 4.158 4.340 -0.000 0.000 0.232 19 R C 2.372 178.479 176.300 -0.322 0.000 1.126 19 R CA 1.584 57.572 56.100 -0.185 0.000 0.963 19 R CB -0.382 29.693 30.300 -0.375 0.000 0.858 19 R HN 0.364 nan 8.270 nan 0.000 0.435 20 K N 0.836 120.810 120.400 -0.711 0.000 2.057 20 K HA -0.111 4.209 4.320 -0.000 0.000 0.207 20 K C 1.922 178.296 176.600 -0.377 0.000 1.049 20 K CA 1.426 57.302 56.287 -0.685 0.000 0.931 20 K CB 0.054 31.977 32.500 -0.963 0.000 0.714 20 K HN -0.070 nan 8.250 nan 0.000 0.440 21 R N 0.257 120.508 120.500 -0.415 0.000 2.092 21 R HA -0.068 4.272 4.340 -0.000 0.000 0.231 21 R C 2.251 178.430 176.300 -0.203 0.000 1.119 21 R CA 1.017 56.934 56.100 -0.305 0.000 0.970 21 R CB -1.012 29.054 30.300 -0.390 0.000 0.864 21 R HN 0.273 nan 8.270 nan 0.000 0.440 22 L N 0.868 121.978 121.223 -0.188 0.000 2.046 22 L HA -0.099 4.240 4.340 -0.000 0.000 0.208 22 L C 2.256 179.039 176.870 -0.145 0.000 1.077 22 L CA 1.967 56.704 54.840 -0.172 0.000 0.747 22 L CB -0.707 41.219 42.059 -0.221 0.000 0.896 22 L HN 0.157 nan 8.230 nan 0.000 0.432 23 A N -0.805 121.975 122.820 -0.067 0.000 1.883 23 A HA -0.249 4.071 4.320 -0.000 0.000 0.217 23 A C 2.003 179.548 177.584 -0.066 0.000 1.186 23 A CA 2.002 54.018 52.037 -0.035 0.000 0.624 23 A CB -0.905 18.091 19.000 -0.007 0.000 0.822 23 A HN 0.517 nan 8.150 nan 0.000 0.444 24 D N -0.365 119.983 120.400 -0.086 0.000 2.182 24 D HA -0.106 4.533 4.640 -0.000 0.000 0.201 24 D C 1.646 177.907 176.300 -0.065 0.000 0.986 24 D CA 0.972 54.932 54.000 -0.067 0.000 0.847 24 D CB -0.217 40.540 40.800 -0.071 0.000 0.942 24 D HN 0.390 nan 8.370 nan 0.000 0.467 25 Q N 0.184 119.933 119.800 -0.084 0.000 2.365 25 Q HA 0.016 4.356 4.340 -0.000 0.000 0.203 25 Q C -0.179 175.772 176.000 -0.080 0.000 0.929 25 Q CA 0.080 55.835 55.803 -0.079 0.000 0.948 25 Q CB 0.203 28.886 28.738 -0.092 0.000 1.043 25 Q HN 0.440 nan 8.270 nan 0.000 0.505 26 E N -0.338 119.815 120.200 -0.079 0.000 2.513 26 E HA -0.211 4.139 4.350 -0.000 0.000 0.257 26 E C 0.052 176.592 176.600 -0.099 0.000 1.098 26 E CA 0.198 56.555 56.400 -0.073 0.000 0.752 26 E CB -1.619 28.049 29.700 -0.052 0.000 1.324 26 E HN 0.297 nan 8.360 nan 0.000 0.403 27 L N -0.741 120.394 121.223 -0.146 0.000 2.906 27 L HA 0.265 4.605 4.340 -0.000 0.000 0.255 27 L C 1.189 177.872 176.870 -0.312 0.000 1.166 27 L CA 0.051 54.772 54.840 -0.198 0.000 0.977 27 L CB 0.815 42.753 42.059 -0.202 0.000 1.313 27 L HN 0.174 nan 8.230 nan 0.000 0.549 28 G N 0.199 108.822 108.800 -0.294 0.000 2.356 28 G HA2 0.363 4.323 3.960 -0.000 0.000 0.298 28 G HA3 0.363 4.323 3.960 -0.000 0.000 0.298 28 G C -0.716 174.115 174.900 -0.114 0.000 1.145 28 G CA -0.306 44.579 45.100 -0.358 0.000 0.850 28 G HN 0.134 nan 8.290 nan 0.000 0.487 29 D N 0.975 121.335 120.400 -0.066 0.000 2.451 29 D HA 0.425 5.065 4.640 -0.000 0.000 0.259 29 D C 1.500 177.848 176.300 0.081 0.000 1.201 29 D CA -0.003 54.003 54.000 0.010 0.000 1.028 29 D CB 0.935 41.733 40.800 -0.003 0.000 1.095 29 D HN 0.351 nan 8.370 nan 0.000 0.539 30 A N -0.059 122.792 122.820 0.052 0.000 1.883 30 A HA -0.065 4.255 4.320 -0.000 0.000 0.217 30 A C -0.417 177.207 177.584 0.066 0.000 1.186 30 A CA 1.732 53.801 52.037 0.053 0.000 0.624 30 A CB -1.838 17.180 19.000 0.030 0.000 0.822 30 A HN 0.591 nan 8.150 nan 0.000 0.444 31 P HA -0.129 nan 4.420 nan 0.000 0.217 31 P C 1.432 178.778 177.300 0.077 0.000 1.150 31 P CA 0.891 64.028 63.100 0.061 0.000 0.832 31 P CB -0.163 31.572 31.700 0.057 0.000 0.787 32 F N 0.296 120.229 119.950 -0.027 0.000 2.126 32 F HA -0.197 4.328 4.527 -0.003 0.000 0.299 32 F C 1.909 177.681 175.800 -0.048 0.000 1.096 32 F CA 1.532 59.507 58.000 -0.043 0.000 1.255 32 F CB -0.685 38.279 39.000 -0.060 0.000 0.997 32 F HN -0.245 nan 8.300 nan 0.000 0.479 33 L N -0.460 120.839 121.223 0.126 0.000 2.109 33 L HA -0.186 4.154 4.340 -0.000 0.000 0.207 33 L C 2.140 178.997 176.870 -0.022 0.000 1.086 33 L CA 1.114 55.975 54.840 0.034 0.000 0.760 33 L CB -0.908 41.194 42.059 0.072 0.000 0.910 33 L HN 0.045 nan 8.230 nan 0.000 0.437 34 D N 0.405 120.803 120.400 -0.004 0.000 2.116 34 D HA -0.177 4.463 4.640 -0.000 0.000 0.193 34 D C 2.352 178.633 176.300 -0.031 0.000 0.998 34 D CA 1.253 55.250 54.000 -0.006 0.000 0.836 34 D CB -0.142 40.661 40.800 0.004 0.000 0.951 34 D HN 0.256 nan 8.370 nan 0.000 0.449 35 R N -0.102 120.347 120.500 -0.085 0.000 2.081 35 R HA -0.095 4.245 4.340 -0.000 0.000 0.235 35 R C 2.372 178.607 176.300 -0.109 0.000 1.131 35 R CA 0.445 56.476 56.100 -0.115 0.000 0.960 35 R CB -0.488 29.698 30.300 -0.191 0.000 0.856 35 R HN 0.148 nan 8.270 nan 0.000 0.436 36 L N 1.299 122.398 121.223 -0.207 0.000 2.012 36 L HA -0.196 4.144 4.340 -0.000 0.000 0.210 36 L C 2.296 179.297 176.870 0.217 0.000 1.073 36 L CA 1.778 56.555 54.840 -0.106 0.000 0.748 36 L CB -0.205 41.682 42.059 -0.287 0.000 0.891 36 L HN 0.016 nan 8.230 nan 0.000 0.431 37 R N -1.101 119.464 120.500 0.107 0.000 2.075 37 R HA -0.167 4.173 4.340 -0.000 0.000 0.232 37 R C 2.401 178.761 176.300 0.100 0.000 1.126 37 R CA 1.367 57.544 56.100 0.130 0.000 0.963 37 R CB -0.400 29.943 30.300 0.071 0.000 0.858 37 R HN 0.263 nan 8.270 nan 0.000 0.435 38 R N 1.465 122.002 120.500 0.062 0.000 2.083 38 R HA -0.153 4.187 4.340 -0.000 0.000 0.237 38 R C 1.384 177.710 176.300 0.043 0.000 1.137 38 R CA 2.155 58.278 56.100 0.038 0.000 0.951 38 R CB -0.393 29.919 30.300 0.019 0.000 0.851 38 R HN 0.112 nan 8.270 nan 0.000 0.434 39 D N -0.121 120.331 120.400 0.087 0.000 2.224 39 D HA -0.155 4.485 4.640 -0.000 0.000 0.205 39 D C 1.693 177.963 176.300 -0.050 0.000 0.965 39 D CA 0.957 55.005 54.000 0.081 0.000 0.852 39 D CB -0.227 40.684 40.800 0.186 0.000 0.947 39 D HN 0.482 nan 8.370 nan 0.000 0.494 40 Q N 0.892 120.656 119.800 -0.061 0.000 2.096 40 Q HA -0.184 4.156 4.340 -0.000 0.000 0.204 40 Q C 1.707 177.561 176.000 -0.244 0.000 0.982 40 Q CA 1.329 56.880 55.803 -0.420 0.000 0.850 40 Q CB 0.173 28.776 28.738 -0.225 0.000 0.901 40 Q HN 0.176 nan 8.270 nan 0.000 0.422 41 K N -0.207 120.134 120.400 -0.099 0.000 2.057 41 K HA -0.102 4.217 4.320 -0.000 0.000 0.206 41 K C 2.355 178.924 176.600 -0.052 0.000 1.050 41 K CA 1.272 57.520 56.287 -0.063 0.000 0.935 41 K CB -0.274 32.211 32.500 -0.026 0.000 0.715 41 K HN 0.070 nan 8.250 nan 0.000 0.439 42 S N 1.283 116.961 115.700 -0.037 0.000 2.359 42 S HA -0.111 4.359 4.470 -0.000 0.000 0.224 42 S C 1.969 176.574 174.600 0.007 0.000 1.035 42 S CA 1.033 59.227 58.200 -0.009 0.000 1.018 42 S CB -0.232 62.972 63.200 0.007 0.000 0.876 42 S HN 0.199 nan 8.310 nan 0.000 0.448 43 L N 1.543 122.749 121.223 -0.029 0.000 2.046 43 L HA -0.126 4.213 4.340 -0.000 0.000 0.208 43 L C 2.792 179.724 176.870 0.103 0.000 1.077 43 L CA 1.727 56.594 54.840 0.045 0.000 0.747 43 L CB -0.535 41.418 42.059 -0.176 0.000 0.896 43 L HN 0.456 nan 8.230 nan 0.000 0.432 44 R N -0.184 120.297 120.500 -0.032 0.000 2.115 44 R HA -0.059 4.281 4.340 -0.000 0.000 0.230 44 R C 2.221 178.514 176.300 -0.013 0.000 1.111 44 R CA 1.205 57.294 56.100 -0.017 0.000 0.976 44 R CB -1.093 29.168 30.300 -0.065 0.000 0.870 44 R HN 0.284 nan 8.270 nan 0.000 0.445 45 G N 1.680 110.469 108.800 -0.018 0.000 2.421 45 G HA2 -0.240 3.719 3.960 -0.000 0.000 0.216 45 G HA3 -0.240 3.719 3.960 -0.000 0.000 0.216 45 G C 1.523 176.386 174.900 -0.062 0.000 1.171 45 G CA 0.539 45.619 45.100 -0.033 0.000 0.775 45 G HN 0.244 nan 8.290 nan 0.000 0.543 46 R N 0.069 120.543 120.500 -0.044 0.000 2.081 46 R HA -0.014 4.326 4.340 -0.000 0.000 0.235 46 R C 2.920 178.934 176.300 -0.478 0.000 1.131 46 R CA 1.051 57.055 56.100 -0.161 0.000 0.960 46 R CB -0.620 29.688 30.300 0.013 0.000 0.856 46 R HN 0.358 nan 8.270 nan 0.000 0.436 47 G N 1.216 109.767 108.800 -0.415 0.000 2.440 47 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.218 47 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.218 47 G C 1.163 175.909 174.900 -0.256 0.000 1.154 47 G CA 0.831 45.655 45.100 -0.460 0.000 0.767 47 G HN 0.235 nan 8.290 nan 0.000 0.552 48 N N 0.357 118.971 118.700 -0.144 0.000 2.120 48 N HA -0.075 4.665 4.740 -0.000 0.000 0.188 48 N C 2.352 177.790 175.510 -0.119 0.000 1.024 48 N CA 1.560 54.549 53.050 -0.101 0.000 0.852 48 N CB -0.746 37.702 38.487 -0.066 0.000 1.003 48 N HN 0.223 nan 8.380 nan 0.000 0.424 49 T N 1.225 115.691 114.554 -0.146 0.000 2.777 49 T HA 0.042 4.391 4.350 -0.000 0.000 0.266 49 T C 1.849 176.457 174.700 -0.154 0.000 1.040 49 T CA 0.652 62.673 62.100 -0.131 0.000 1.141 49 T CB -0.117 68.676 68.868 -0.124 0.000 0.868 49 T HN 0.154 nan 8.240 nan 0.000 0.444 50 L N 0.423 121.501 121.223 -0.242 0.000 2.554 50 L HA 0.224 4.564 4.340 -0.000 0.000 0.226 50 L C 1.734 178.504 176.870 -0.166 0.000 1.137 50 L CA 0.212 54.909 54.840 -0.239 0.000 0.863 50 L CB -0.645 41.168 42.059 -0.411 0.000 0.985 50 L HN 0.439 nan 8.230 nan 0.000 0.451 51 G N 1.440 110.156 108.800 -0.140 0.000 2.323 51 G HA2 -0.286 3.673 3.960 -0.000 0.000 0.292 51 G HA3 -0.286 3.673 3.960 -0.000 0.000 0.292 51 G C -0.133 174.728 174.900 -0.066 0.000 1.040 51 G CA 0.104 45.154 45.100 -0.084 0.000 0.942 51 G HN 0.278 nan 8.290 nan 0.000 0.506 52 L N -0.053 121.118 121.223 -0.088 0.000 2.349 52 L HA 0.388 4.728 4.340 -0.000 0.000 0.278 52 L C 0.095 177.020 176.870 0.091 0.000 0.996 52 L CA -1.107 53.737 54.840 0.006 0.000 0.825 52 L CB 1.811 43.883 42.059 0.023 0.000 1.243 52 L HN 0.220 nan 8.230 nan 0.000 0.412 53 D N 2.277 122.731 120.400 0.090 0.000 2.450 53 D HA 0.075 4.715 4.640 -0.000 0.000 0.247 53 D C 1.116 177.498 176.300 0.135 0.000 1.162 53 D CA 0.178 54.230 54.000 0.087 0.000 0.879 53 D CB 0.983 41.813 40.800 0.050 0.000 1.163 53 D HN 0.384 nan 8.370 nan 0.000 0.472 54 I N 2.781 123.420 120.570 0.115 0.000 2.226 54 I HA -0.196 3.974 4.170 -0.000 0.000 0.245 54 I C 2.223 178.346 176.117 0.011 0.000 1.100 54 I CA 0.958 62.293 61.300 0.059 0.000 1.374 54 I CB -0.209 37.781 38.000 -0.017 0.000 1.057 54 I HN 0.657 nan 8.210 nan 0.000 0.413 55 E N 0.478 120.689 120.200 0.018 0.000 2.085 55 E HA -0.222 4.128 4.350 -0.000 0.000 0.194 55 E C 2.064 178.670 176.600 0.011 0.000 0.994 55 E CA 2.006 58.413 56.400 0.011 0.000 0.801 55 E CB 0.076 29.784 29.700 0.013 0.000 0.743 55 E HN 0.443 nan 8.360 nan 0.000 0.453 56 T N 0.596 115.167 114.554 0.027 0.000 2.708 56 T HA -0.140 4.210 4.350 -0.000 0.000 0.266 56 T C 1.900 176.619 174.700 0.032 0.000 1.037 56 T CA 1.424 63.541 62.100 0.029 0.000 1.146 56 T CB -0.321 68.571 68.868 0.041 0.000 0.865 56 T HN 0.309 nan 8.240 nan 0.000 0.435 57 A N 1.283 124.137 122.820 0.056 0.000 1.972 57 A HA -0.105 4.215 4.320 -0.000 0.000 0.219 57 A C 2.546 180.116 177.584 -0.023 0.000 1.169 57 A CA 1.947 54.007 52.037 0.039 0.000 0.635 57 A CB -1.229 17.817 19.000 0.077 0.000 0.810 57 A HN 0.477 nan 8.150 nan 0.000 0.446 58 T N -0.112 114.432 114.554 -0.016 0.000 2.684 58 T HA -0.162 4.188 4.350 -0.000 0.000 0.267 58 T C 2.040 176.770 174.700 0.050 0.000 1.036 58 T CA 1.610 63.744 62.100 0.057 0.000 1.148 58 T CB -0.254 68.644 68.868 0.050 0.000 0.863 58 T HN 0.534 nan 8.240 nan 0.000 0.436 59 R N 0.908 121.403 120.500 -0.008 0.000 2.096 59 R HA 0.055 4.395 4.340 -0.000 0.000 0.235 59 R C 2.795 179.042 176.300 -0.087 0.000 1.127 59 R CA 1.210 57.279 56.100 -0.051 0.000 0.968 59 R CB -0.433 29.846 30.300 -0.034 0.000 0.861 59 R HN 0.368 nan 8.270 nan 0.000 0.440 60 A N 0.809 123.598 122.820 -0.052 0.000 1.898 60 A HA -0.042 4.278 4.320 -0.000 0.000 0.216 60 A C 2.403 179.932 177.584 -0.092 0.000 1.181 60 A CA 1.579 53.584 52.037 -0.054 0.000 0.620 60 A CB -1.002 17.992 19.000 -0.009 0.000 0.819 60 A HN 0.440 nan 8.150 nan 0.000 0.442 61 G N -0.304 108.450 108.800 -0.076 0.000 2.422 61 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.218 61 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.218 61 G C 1.612 176.295 174.900 -0.362 0.000 1.146 61 G CA 1.231 46.285 45.100 -0.076 0.000 0.769 61 G HN 0.586 nan 8.290 nan 0.000 0.547 62 K N 0.070 120.062 120.400 -0.679 0.000 2.032 62 K HA -0.166 4.154 4.320 -0.000 0.000 0.209 62 K C 2.629 178.859 176.600 -0.617 0.000 1.048 62 K CA 1.651 57.177 56.287 -1.267 0.000 0.927 62 K CB -0.195 31.830 32.500 -0.790 0.000 0.712 62 K HN 0.392 nan 8.250 nan 0.000 0.441 63 Q N 0.210 119.812 119.800 -0.329 0.000 2.084 63 Q HA -0.149 4.190 4.340 -0.000 0.000 0.202 63 Q C 2.219 178.129 176.000 -0.149 0.000 0.978 63 Q CA 1.672 57.362 55.803 -0.189 0.000 0.844 63 Q CB -0.130 28.537 28.738 -0.118 0.000 0.898 63 Q HN 0.397 nan 8.270 nan 0.000 0.426 64 I N -0.013 120.474 120.570 -0.138 0.000 2.142 64 I HA -0.270 3.900 4.170 -0.000 0.000 0.240 64 I C 2.261 178.337 176.117 -0.069 0.000 1.078 64 I CA 1.000 62.254 61.300 -0.077 0.000 1.343 64 I CB -0.388 37.588 38.000 -0.040 0.000 1.046 64 I HN 0.025 nan 8.210 nan 0.000 0.405 65 V N 0.584 120.436 119.914 -0.103 0.000 2.407 65 V HA -0.264 3.855 4.120 -0.000 0.000 0.248 65 V C 2.355 178.429 176.094 -0.034 0.000 1.055 65 V CA 1.803 64.088 62.300 -0.024 0.000 1.049 65 V CB -0.707 31.178 31.823 0.103 0.000 0.662 65 V HN 0.418 nan 8.190 nan 0.000 0.455 66 E N -0.156 119.974 120.200 -0.117 0.000 2.130 66 E HA -0.251 4.099 4.350 -0.000 0.000 0.196 66 E C 2.488 179.069 176.600 -0.032 0.000 0.998 66 E CA 1.261 57.621 56.400 -0.067 0.000 0.806 66 E CB -0.157 29.482 29.700 -0.102 0.000 0.738 66 E HN 0.535 nan 8.360 nan 0.000 0.459 67 R N 0.039 120.517 120.500 -0.037 0.000 2.092 67 R HA -0.093 4.247 4.340 -0.000 0.000 0.231 67 R C 2.314 178.612 176.300 -0.003 0.000 1.119 67 R CA 0.954 57.043 56.100 -0.019 0.000 0.970 67 R CB -0.181 30.107 30.300 -0.021 0.000 0.864 67 R HN 0.220 nan 8.270 nan 0.000 0.440 68 I N 0.642 121.215 120.570 0.005 0.000 2.286 68 I HA -0.242 3.927 4.170 -0.000 0.000 0.245 68 I C 2.127 178.258 176.117 0.023 0.000 1.104 68 I CA 1.035 62.346 61.300 0.018 0.000 1.397 68 I CB -0.144 37.874 38.000 0.030 0.000 1.072 68 I HN 0.098 nan 8.210 nan 0.000 0.417 69 L N 0.399 121.639 121.223 0.028 0.000 2.127 69 L HA -0.224 4.116 4.340 -0.000 0.000 0.211 69 L C 2.193 179.076 176.870 0.021 0.000 1.089 69 L CA 1.433 56.293 54.840 0.033 0.000 0.757 69 L CB -0.535 41.552 42.059 0.047 0.000 0.899 69 L HN 0.276 nan 8.230 nan 0.000 0.434 70 E N -0.153 120.054 120.200 0.012 0.000 2.472 70 E HA -0.100 4.249 4.350 -0.000 0.000 0.200 70 E C 0.409 177.014 176.600 0.008 0.000 1.046 70 E CA 0.250 56.655 56.400 0.008 0.000 0.871 70 E CB 0.109 29.810 29.700 0.001 0.000 0.806 70 E HN 0.363 nan 8.360 nan 0.000 0.533 71 E N 0.000 120.206 120.200 0.010 0.000 2.725 71 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 71 E CA 0.000 56.406 56.400 0.010 0.000 0.976 71 E CB 0.000 29.705 29.700 0.009 0.000 0.812 71 E HN 0.000 nan 8.360 nan 0.000 0.440