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 3nyb_1_B DATA FIRST_RESID 122 DATA SEQUENCE QCTLCKSKKH SKERCPSIWR AYILVXXXXX XXXXXXXXHT IYCYNCGGKG DATA SEQUENCE HFGDDCKEKR SSRVPNEDGS AFTGSNL 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 122 Q HA 0.000 nan 4.340 nan 0.000 0.000 122 Q C 0.000 175.976 176.000 -0.040 0.000 0.000 122 Q CA 0.000 55.773 55.803 -0.050 0.000 0.000 122 Q CB 0.000 28.695 28.738 -0.071 0.000 0.000 123 C N 2.493 121.770 119.300 -0.039 0.000 2.568 123 C HA 0.093 4.553 4.460 -0.000 0.000 0.401 123 C C 1.763 176.750 174.990 -0.004 0.000 1.338 123 C CA 1.342 60.372 59.018 0.019 0.000 1.721 123 C CB 0.025 27.826 27.740 0.102 0.000 2.624 123 C HN 0.990 nan 8.230 nan 0.000 0.614 124 T N 2.170 116.729 114.554 0.008 0.000 2.985 124 T HA 0.128 4.478 4.350 -0.000 0.000 0.254 124 T C 1.327 176.027 174.700 -0.000 0.000 1.021 124 T CA 0.269 62.369 62.100 -0.001 0.000 0.957 124 T CB -0.095 68.773 68.868 -0.001 0.000 1.047 124 T HN 0.690 nan 8.240 nan 0.000 0.511 125 L N 0.153 121.380 121.223 0.007 0.000 2.102 125 L HA 0.237 4.577 4.340 -0.000 0.000 0.202 125 L C 2.866 179.736 176.870 0.000 0.000 1.076 125 L CA 0.454 55.292 54.840 -0.002 0.000 0.761 125 L CB -0.783 41.270 42.059 -0.010 0.000 0.921 125 L HN 0.339 nan 8.230 nan 0.000 0.444 126 C N -0.223 119.092 119.300 0.025 0.000 2.485 126 C HA 0.053 4.513 4.460 -0.000 0.000 0.277 126 C C 2.080 177.074 174.990 0.007 0.000 1.376 126 C CA 0.409 59.449 59.018 0.036 0.000 1.759 126 C CB -0.654 27.177 27.740 0.152 0.000 1.970 126 C HN 0.665 nan 8.230 nan 0.000 0.509 127 K N -0.300 120.095 120.400 -0.009 0.000 3.547 127 K HA -0.188 4.132 4.320 -0.000 0.000 0.309 127 K C 0.362 176.932 176.600 -0.050 0.000 1.324 127 K CA 0.777 57.049 56.287 -0.025 0.000 0.988 127 K CB -1.628 30.863 32.500 -0.016 0.000 1.261 127 K HN 0.594 nan 8.250 nan 0.000 0.444 128 S N 0.922 116.573 115.700 -0.082 0.000 2.617 128 S HA 0.305 4.775 4.470 -0.000 0.000 0.269 128 S C 0.113 174.579 174.600 -0.224 0.000 1.292 128 S CA -0.030 58.080 58.200 -0.150 0.000 1.010 128 S CB 0.948 64.033 63.200 -0.190 0.000 0.944 128 S HN 0.290 nan 8.310 nan 0.000 0.536 129 K N 1.734 122.021 120.400 -0.189 0.000 3.122 129 K HA 0.428 4.748 4.320 -0.000 0.000 0.193 129 K C -0.312 176.189 176.600 -0.165 0.000 1.141 129 K CA -0.565 55.621 56.287 -0.167 0.000 0.975 129 K CB 0.223 32.671 32.500 -0.087 0.000 1.173 129 K HN 0.496 nan 8.250 nan 0.000 0.546 130 K N 1.111 121.336 120.400 -0.291 0.000 2.483 130 K HA 0.114 4.434 4.320 -0.000 0.000 0.206 130 K C -0.406 176.159 176.600 -0.058 0.000 1.086 130 K CA -0.352 55.854 56.287 -0.136 0.000 1.052 130 K CB 0.508 32.987 32.500 -0.035 0.000 0.904 130 K HN 0.567 nan 8.250 nan 0.000 0.557 131 H N -3.258 115.820 119.070 0.013 0.000 2.950 131 H HA 0.253 4.809 4.556 -0.000 0.000 0.307 131 H C -1.360 173.973 175.328 0.009 0.000 1.403 131 H CA -0.819 55.238 56.048 0.015 0.000 1.145 131 H CB 1.014 30.789 29.762 0.021 0.000 1.844 131 H HN -0.113 nan 8.280 nan 0.000 0.515 132 S N -0.702 115.116 115.700 0.197 0.000 2.713 132 S HA 0.186 4.656 4.470 -0.000 0.000 0.277 132 S C 0.849 175.544 174.600 0.159 0.000 1.168 132 S CA -0.390 57.882 58.200 0.120 0.000 0.994 132 S CB 1.028 64.272 63.200 0.072 0.000 1.054 132 S HN 0.589 nan 8.310 nan 0.000 0.555 133 K N 1.109 121.563 120.400 0.089 0.000 2.147 133 K HA -0.007 4.313 4.320 -0.000 0.000 0.205 133 K C 1.221 177.849 176.600 0.046 0.000 1.049 133 K CA 1.404 57.732 56.287 0.068 0.000 0.936 133 K CB -0.198 32.323 32.500 0.035 0.000 0.722 133 K HN 0.619 nan 8.250 nan 0.000 0.446 134 E N 0.459 120.685 120.200 0.043 0.000 2.405 134 E HA -0.019 4.331 4.350 -0.000 0.000 0.194 134 E C 0.533 177.150 176.600 0.028 0.000 1.149 134 E CA 0.177 56.595 56.400 0.030 0.000 0.933 134 E CB -0.022 29.696 29.700 0.029 0.000 1.028 134 E HN 0.128 nan 8.360 nan 0.000 0.487 135 R N -0.151 120.359 120.500 0.016 0.000 2.464 135 R HA 0.061 4.401 4.340 -0.000 0.000 0.282 135 R C -1.004 175.196 176.300 -0.167 0.000 0.670 135 R CA -0.234 55.855 56.100 -0.019 0.000 0.910 135 R CB -0.291 30.020 30.300 0.018 0.000 1.533 135 R HN 0.227 nan 8.270 nan 0.000 0.536 136 C N 2.326 121.542 119.300 -0.140 0.000 2.566 136 C HA 0.363 4.823 4.460 -0.000 0.000 0.393 136 C C -1.066 173.734 174.990 -0.316 0.000 1.309 136 C CA -1.840 57.029 59.018 -0.249 0.000 1.801 136 C CB 0.960 28.661 27.740 -0.064 0.000 2.493 136 C HN 0.395 nan 8.230 nan 0.000 0.575 137 P HA -0.135 nan 4.420 nan 0.000 0.222 137 P C 1.572 178.327 177.300 -0.909 0.000 1.142 137 P CA 1.853 64.511 63.100 -0.736 0.000 0.788 137 P CB -0.034 31.326 31.700 -0.567 0.000 0.767 138 S N -1.688 113.712 115.700 -0.500 0.000 2.507 138 S HA -0.084 4.386 4.470 -0.000 0.000 0.235 138 S C 1.828 176.225 174.600 -0.337 0.000 0.988 138 S CA 0.501 58.461 58.200 -0.400 0.000 0.944 138 S CB -1.374 61.691 63.200 -0.225 0.000 0.762 138 S HN 0.078 nan 8.310 nan 0.000 0.526 139 I N 1.209 121.598 120.570 -0.303 0.000 2.142 139 I HA -0.120 4.050 4.170 -0.000 0.000 0.240 139 I C 2.646 178.712 176.117 -0.085 0.000 1.078 139 I CA 1.723 62.936 61.300 -0.144 0.000 1.343 139 I CB -0.291 37.680 38.000 -0.048 0.000 1.046 139 I HN 0.651 nan 8.210 nan 0.000 0.405 140 W N 0.741 121.979 121.300 -0.102 0.000 2.907 140 W HA 0.193 4.853 4.660 -0.000 0.000 0.271 140 W C 1.229 177.653 176.519 -0.157 0.000 1.253 140 W CA -0.348 56.932 57.345 -0.107 0.000 1.501 140 W CB -0.452 28.956 29.460 -0.086 0.000 1.047 140 W HN -0.092 nan 8.180 nan 0.000 0.610 141 R N 2.148 122.215 120.500 -0.723 0.000 3.235 141 R HA 0.460 4.800 4.340 -0.000 0.000 0.232 141 R C -0.728 175.200 176.300 -0.620 0.000 1.475 141 R CA 0.046 55.705 56.100 -0.735 0.000 1.405 141 R CB -0.254 29.362 30.300 -1.141 0.000 1.266 141 R HN 0.006 nan 8.270 nan 0.000 0.650 142 A N 3.217 125.746 122.820 -0.485 0.000 2.355 142 A HA 0.529 4.849 4.320 -0.000 0.000 0.317 142 A C -1.643 175.680 177.584 -0.436 0.000 1.094 142 A CA -0.614 51.174 52.037 -0.414 0.000 0.764 142 A CB 0.811 19.698 19.000 -0.188 0.000 1.230 142 A HN 0.556 nan 8.150 nan 0.000 0.448 143 Y N 1.310 121.593 120.300 -0.027 0.000 2.377 143 Y HA 0.537 5.087 4.550 -0.000 0.000 0.339 143 Y C 0.212 176.105 175.900 -0.012 0.000 1.011 143 Y CA -0.944 57.147 58.100 -0.016 0.000 1.093 143 Y CB 1.457 39.900 38.460 -0.028 0.000 1.201 143 Y HN 0.489 nan 8.280 nan 0.000 0.455 144 I N 5.201 125.863 120.570 0.153 0.000 2.312 144 I HA 0.177 4.347 4.170 -0.000 0.000 0.291 144 I C -0.806 175.358 176.117 0.078 0.000 1.031 144 I CA -0.472 60.880 61.300 0.087 0.000 1.293 144 I CB 0.373 38.407 38.000 0.058 0.000 1.403 144 I HN 0.335 nan 8.210 nan 0.000 0.484 145 L N 7.117 128.375 121.223 0.059 0.000 2.399 145 L HA 0.325 4.665 4.340 -0.000 0.000 0.266 145 L C 0.648 177.531 176.870 0.021 0.000 1.114 145 L CA -0.302 54.558 54.840 0.033 0.000 0.804 145 L CB 0.606 42.681 42.059 0.026 0.000 1.146 145 L HN 0.393 nan 8.230 nan 0.000 0.451 161 T N 2.081 116.846 114.554 0.350 0.000 2.912 161 T HA 0.573 4.922 4.350 -0.000 0.000 0.280 161 T C 0.249 174.885 174.700 -0.107 0.000 0.989 161 T CA -0.418 61.712 62.100 0.050 0.000 0.995 161 T CB 1.571 70.419 68.868 -0.033 0.000 1.077 161 T HN 0.184 nan 8.240 nan 0.000 0.531 162 I N 0.419 120.786 120.570 -0.339 0.000 2.707 162 I HA 0.477 4.647 4.170 -0.000 0.000 0.309 162 I C -1.050 174.711 176.117 -0.594 0.000 1.001 162 I CA -0.649 60.446 61.300 -0.341 0.000 1.129 162 I CB 1.015 38.697 38.000 -0.530 0.000 1.308 162 I HN 0.553 nan 8.210 nan 0.000 0.466 163 Y N 2.498 122.743 120.300 -0.092 0.000 2.457 163 Y HA 0.442 4.992 4.550 -0.000 0.000 0.343 163 Y C -0.393 175.427 175.900 -0.133 0.000 0.994 163 Y CA -0.663 57.370 58.100 -0.111 0.000 1.031 163 Y CB 1.890 40.328 38.460 -0.038 0.000 1.246 163 Y HN 0.591 nan 8.280 nan 0.000 0.449 164 C N 4.504 123.717 119.300 -0.145 0.000 2.369 164 C HA 0.312 4.772 4.460 -0.000 0.000 0.358 164 C C 1.304 176.237 174.990 -0.096 0.000 1.274 164 C CA -0.592 58.270 59.018 -0.261 0.000 1.935 164 C CB -0.990 26.402 27.740 -0.580 0.000 2.431 164 C HN 0.941 nan 8.230 nan 0.000 0.545 165 Y N 3.910 124.193 120.300 -0.027 0.000 2.561 165 Y HA 0.105 4.655 4.550 -0.000 0.000 0.291 165 Y C 1.864 177.754 175.900 -0.017 0.000 1.141 165 Y CA 1.335 59.400 58.100 -0.059 0.000 1.303 165 Y CB -1.159 37.217 38.460 -0.140 0.000 1.015 165 Y HN 0.798 nan 8.280 nan 0.000 0.547 166 N N 0.196 118.909 118.700 0.021 0.000 2.278 166 N HA -0.024 4.715 4.740 -0.000 0.000 0.181 166 N C -0.061 175.492 175.510 0.072 0.000 1.023 166 N CA 0.868 53.978 53.050 0.100 0.000 0.862 166 N CB 0.287 38.771 38.487 -0.005 0.000 1.003 166 N HN 0.412 nan 8.380 nan 0.000 0.431 167 C N -0.526 118.797 119.300 0.038 0.000 2.507 167 C HA 0.703 5.163 4.460 -0.000 0.000 0.319 167 C C 1.477 176.486 174.990 0.032 0.000 1.208 167 C CA -0.779 58.270 59.018 0.051 0.000 1.619 167 C CB 0.593 28.380 27.740 0.078 0.000 2.230 167 C HN 0.303 nan 8.230 nan 0.000 0.492 168 G N 1.806 110.633 108.800 0.044 0.000 3.079 168 G HA2 0.391 4.351 3.960 -0.000 0.000 0.205 168 G HA3 0.391 4.351 3.960 -0.000 0.000 0.205 168 G C 0.697 175.645 174.900 0.078 0.000 1.203 168 G CA 0.529 45.663 45.100 0.056 0.000 0.929 168 G HN 1.347 nan 8.290 nan 0.000 0.498 169 G N 0.135 108.956 108.800 0.037 0.000 2.476 169 G HA2 0.486 4.446 3.960 -0.000 0.000 0.269 169 G HA3 0.486 4.446 3.960 -0.000 0.000 0.269 169 G C 0.191 175.033 174.900 -0.098 0.000 1.195 169 G CA -0.721 44.395 45.100 0.026 0.000 0.843 169 G HN 0.466 nan 8.290 nan 0.000 0.545 170 K N 0.072 120.401 120.400 -0.118 0.000 2.095 170 K HA 0.681 5.001 4.320 -0.000 0.000 0.252 170 K C 0.687 177.155 176.600 -0.220 0.000 0.977 170 K CA -0.191 55.883 56.287 -0.355 0.000 0.900 170 K CB 1.772 34.010 32.500 -0.437 0.000 1.060 170 K HN 1.341 nan 8.250 nan 0.000 0.449 171 G N 0.683 109.299 108.800 -0.306 0.000 2.195 171 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.224 171 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.224 171 G C -0.225 174.613 174.900 -0.104 0.000 0.990 171 G CA 0.399 45.405 45.100 -0.157 0.000 0.639 171 G HN 1.188 nan 8.290 nan 0.000 0.514 172 H N -1.538 117.358 119.070 -0.290 0.000 3.042 172 H HA 0.634 5.190 4.556 -0.000 0.000 0.346 172 H C -1.281 173.888 175.328 -0.265 0.000 1.294 172 H CA -1.442 54.429 56.048 -0.296 0.000 1.141 172 H CB 0.321 29.994 29.762 -0.149 0.000 1.872 172 H HN 0.001 nan 8.280 nan 0.000 0.541 173 F N 0.758 120.709 119.950 0.003 0.000 2.418 173 F HA 0.320 4.847 4.527 -0.000 0.000 0.341 173 F C 1.995 177.677 175.800 -0.197 0.000 1.120 173 F CA 0.848 58.822 58.000 -0.042 0.000 1.232 173 F CB 1.004 40.072 39.000 0.113 0.000 1.175 173 F HN 0.865 nan 8.300 nan 0.000 0.569 174 G N 0.693 109.318 108.800 -0.292 0.000 2.501 174 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.220 174 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.220 174 G C 1.307 175.637 174.900 -0.950 0.000 1.114 174 G CA 0.706 45.165 45.100 -1.068 0.000 0.757 174 G HN 0.690 nan 8.290 nan 0.000 0.559 175 D N 1.126 121.335 120.400 -0.319 0.000 2.137 175 D HA -0.071 4.569 4.640 -0.000 0.000 0.202 175 D C 0.485 176.840 176.300 0.092 0.000 0.970 175 D CA 1.084 55.127 54.000 0.071 0.000 0.837 175 D CB 0.042 40.998 40.800 0.259 0.000 0.981 175 D HN 0.446 nan 8.370 nan 0.000 0.475 176 D N 0.468 120.943 120.400 0.126 0.000 3.163 176 D HA 0.112 4.752 4.640 -0.000 0.000 0.284 176 D C 0.059 176.416 176.300 0.095 0.000 1.368 176 D CA -0.556 53.511 54.000 0.112 0.000 0.895 176 D CB -0.298 40.580 40.800 0.129 0.000 1.061 176 D HN -0.046 nan 8.370 nan 0.000 0.496 177 C N 0.634 119.982 119.300 0.081 0.000 2.349 177 C HA 0.460 4.920 4.460 -0.000 0.000 0.361 177 C C 1.268 176.255 174.990 -0.005 0.000 1.189 177 C CA -0.572 58.488 59.018 0.071 0.000 2.155 177 C CB 1.261 29.093 27.740 0.153 0.000 2.336 177 C HN 0.300 nan 8.230 nan 0.000 0.540 178 K N 1.155 121.519 120.400 -0.059 0.000 2.284 178 K HA 0.180 4.500 4.320 -0.000 0.000 0.198 178 K C 0.801 177.396 176.600 -0.009 0.000 1.048 178 K CA 0.632 56.891 56.287 -0.047 0.000 0.987 178 K CB -0.250 32.199 32.500 -0.086 0.000 0.800 178 K HN 0.721 nan 8.250 nan 0.000 0.486 179 E N 1.730 121.936 120.200 0.010 0.000 2.392 179 E HA 0.053 4.403 4.350 -0.000 0.000 0.256 179 E C -0.020 176.599 176.600 0.032 0.000 1.145 179 E CA -0.095 56.319 56.400 0.023 0.000 0.929 179 E CB 0.633 30.355 29.700 0.037 0.000 0.998 179 E HN -0.024 nan 8.360 nan 0.000 0.442 180 K N 1.629 122.048 120.400 0.032 0.000 2.489 180 K HA -0.041 4.279 4.320 -0.000 0.000 0.278 180 K C 0.565 177.196 176.600 0.051 0.000 1.000 180 K CA 0.252 56.561 56.287 0.038 0.000 1.012 180 K CB 0.313 32.832 32.500 0.032 0.000 0.903 180 K HN 0.445 nan 8.250 nan 0.000 0.485 181 R N 0.931 121.468 120.500 0.062 0.000 2.543 181 R HA 0.017 4.357 4.340 -0.000 0.000 0.277 181 R C 0.654 177.001 176.300 0.079 0.000 1.074 181 R CA 0.082 56.234 56.100 0.087 0.000 1.076 181 R CB 1.023 31.387 30.300 0.107 0.000 0.993 181 R HN 0.499 nan 8.270 nan 0.000 0.459 182 S N 1.860 117.617 115.700 0.095 0.000 2.603 182 S HA -0.030 4.440 4.470 -0.000 0.000 0.220 182 S C 0.224 174.861 174.600 0.062 0.000 0.967 182 S CA 0.128 58.373 58.200 0.074 0.000 0.920 182 S CB 0.027 63.275 63.200 0.080 0.000 0.773 182 S HN 0.653 nan 8.310 nan 0.000 0.529 183 S N 1.240 116.983 115.700 0.071 0.000 2.566 183 S HA 0.358 4.828 4.470 -0.000 0.000 0.324 183 S C 0.940 175.566 174.600 0.042 0.000 1.081 183 S CA -0.937 57.291 58.200 0.046 0.000 1.105 183 S CB 0.554 63.776 63.200 0.036 0.000 0.981 183 S HN 0.581 nan 8.310 nan 0.000 0.464 184 R N 2.664 123.182 120.500 0.030 0.000 2.397 184 R HA 0.020 4.360 4.340 -0.000 0.000 0.213 184 R C 0.101 176.417 176.300 0.026 0.000 1.102 184 R CA 0.364 56.481 56.100 0.028 0.000 1.040 184 R CB -0.840 29.472 30.300 0.020 0.000 0.844 184 R HN 0.384 nan 8.270 nan 0.000 0.478 185 V N 3.174 123.103 119.914 0.025 0.000 2.465 185 V HA 0.228 4.348 4.120 -0.000 0.000 0.279 185 V C -1.898 174.218 176.094 0.036 0.000 1.045 185 V CA -2.101 60.212 62.300 0.023 0.000 0.938 185 V CB 1.337 33.166 31.823 0.009 0.000 0.986 185 V HN 0.080 nan 8.190 nan 0.000 0.467 186 P HA 0.349 nan 4.420 nan 0.000 0.276 186 P C -0.608 176.729 177.300 0.062 0.000 1.261 186 P CA -0.441 62.691 63.100 0.052 0.000 0.800 186 P CB 0.445 32.173 31.700 0.047 0.000 1.066 187 N N -0.655 118.091 118.700 0.077 0.000 2.926 187 N HA -0.013 4.727 4.740 -0.000 0.000 0.201 187 N C 0.221 175.789 175.510 0.097 0.000 1.419 187 N CA -0.193 52.911 53.050 0.091 0.000 0.838 187 N CB -0.319 38.229 38.487 0.102 0.000 1.534 187 N HN 0.087 nan 8.380 nan 0.000 0.569 188 E N 0.137 120.388 120.200 0.086 0.000 2.273 188 E HA -0.120 4.229 4.350 -0.000 0.000 0.198 188 E C -0.392 176.262 176.600 0.090 0.000 1.002 188 E CA 1.157 57.604 56.400 0.079 0.000 0.828 188 E CB 0.184 29.923 29.700 0.065 0.000 0.747 188 E HN 0.587 nan 8.360 nan 0.000 0.491 189 D N -0.287 120.180 120.400 0.112 0.000 2.168 189 D HA 0.253 4.893 4.640 -0.000 0.000 0.246 189 D C 0.229 176.599 176.300 0.117 0.000 1.050 189 D CA -0.142 53.933 54.000 0.124 0.000 0.857 189 D CB 1.448 42.351 40.800 0.172 0.000 1.169 189 D HN -0.058 nan 8.370 nan 0.000 0.453 190 G N 1.510 110.373 108.800 0.105 0.000 2.716 190 G HA2 0.240 4.200 3.960 -0.000 0.000 0.251 190 G HA3 0.240 4.200 3.960 -0.000 0.000 0.251 190 G C 0.209 175.191 174.900 0.135 0.000 1.224 190 G CA -0.115 45.055 45.100 0.117 0.000 0.891 190 G HN 0.405 nan 8.290 nan 0.000 0.561 191 S N -1.539 114.264 115.700 0.171 0.000 2.748 191 S HA 0.529 4.998 4.470 -0.000 0.000 0.299 191 S C 1.745 176.428 174.600 0.139 0.000 1.119 191 S CA 0.051 58.371 58.200 0.200 0.000 0.997 191 S CB 1.462 64.837 63.200 0.293 0.000 1.223 191 S HN 0.923 nan 8.310 nan 0.000 0.541 192 A N 0.112 123.014 122.820 0.136 0.000 2.015 192 A HA 0.101 4.421 4.320 -0.000 0.000 0.219 192 A C 0.562 177.947 177.584 -0.333 0.000 1.163 192 A CA 1.349 53.335 52.037 -0.085 0.000 0.646 192 A CB -0.536 18.364 19.000 -0.167 0.000 0.806 192 A HN 0.585 nan 8.150 nan 0.000 0.448 193 F N 1.528 121.444 119.950 -0.056 0.000 2.759 193 F HA 0.234 4.761 4.527 -0.000 0.000 0.322 193 F C 1.035 176.686 175.800 -0.249 0.000 1.199 193 F CA 0.183 58.022 58.000 -0.268 0.000 1.272 193 F CB 0.053 39.088 39.000 0.058 0.000 1.467 193 F HN 0.121 nan 8.300 nan 0.000 0.561 194 T N -3.812 110.647 114.554 -0.158 0.000 2.940 194 T HA 0.478 4.828 4.350 -0.000 0.000 0.288 194 T C 1.371 176.137 174.700 0.111 0.000 1.033 194 T CA -0.438 61.698 62.100 0.060 0.000 1.033 194 T CB 1.771 70.689 68.868 0.083 0.000 1.079 194 T HN 0.230 nan 8.240 nan 0.000 0.496 195 G N 0.471 109.516 108.800 0.409 0.000 2.498 195 G HA2 -0.101 3.859 3.960 -0.000 0.000 0.219 195 G HA3 -0.101 3.859 3.960 -0.000 0.000 0.219 195 G C 1.326 176.350 174.900 0.206 0.000 1.119 195 G CA 0.463 45.822 45.100 0.433 0.000 0.766 195 G HN 0.744 nan 8.290 nan 0.000 0.552 196 S N 0.782 116.551 115.700 0.114 0.000 2.584 196 S HA -0.083 4.387 4.470 -0.000 0.000 0.240 196 S C 1.505 176.124 174.600 0.032 0.000 0.975 196 S CA 0.612 58.847 58.200 0.060 0.000 0.949 196 S CB -0.335 62.889 63.200 0.040 0.000 0.761 196 S HN 0.664 nan 8.310 nan 0.000 0.536 197 N N 0.235 118.949 118.700 0.024 0.000 2.741 197 N HA -0.179 4.561 4.740 -0.000 0.000 0.250 197 N C -0.553 174.901 175.510 -0.093 0.000 1.115 197 N CA 0.890 53.928 53.050 -0.020 0.000 0.724 197 N CB -1.514 36.988 38.487 0.025 0.000 1.090 197 N HN 0.401 nan 8.380 nan 0.000 0.558 198 L N 0.000 121.167 121.223 -0.093 0.000 0.000 198 L HA 0.000 4.340 4.340 -0.000 0.000 0.000 198 L CA 0.000 54.834 54.840 -0.011 0.000 0.000 198 L CB 0.000 42.105 42.059 0.076 0.000 0.000 198 L HN 0.000 nan 8.230 nan 0.000 0.000