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 3n7r_1_D DATA FIRST_RESID 27 DATA SEQUENCE cQEANYGALL RELcLTQFQV DMEAVGETLW cDWGRTIRSY RELADcTWHM DATA SEQUENCE AEKLGcFWPN AEVDRFFLAV HGRYFRScPI 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 27 c HA 0.000 nan 4.570 nan 0.000 0.325 27 c C 0.000 174.040 174.090 -0.083 0.000 1.270 27 c CA 0.000 56.233 56.329 -0.161 0.000 1.963 27 c CB 0.000 42.365 42.510 -0.241 0.000 2.134 28 Q N 3.031 122.798 119.800 -0.055 0.000 2.513 28 Q HA 0.258 4.598 4.340 -0.000 0.000 0.227 28 Q C 1.317 177.341 176.000 0.041 0.000 1.257 28 Q CA 1.237 57.035 55.803 -0.007 0.000 0.915 28 Q CB 1.137 29.874 28.738 -0.002 0.000 1.507 28 Q HN 1.072 nan 8.270 nan 0.000 0.543 29 E N 2.743 122.970 120.200 0.045 0.000 2.058 29 E HA -0.221 4.128 4.350 -0.000 0.000 0.194 29 E C 1.724 178.385 176.600 0.102 0.000 0.997 29 E CA 1.721 58.180 56.400 0.098 0.000 0.801 29 E CB -0.531 29.209 29.700 0.067 0.000 0.746 29 E HN 0.731 nan 8.360 nan 0.000 0.450 30 A N 1.227 124.080 122.820 0.054 0.000 1.902 30 A HA -0.209 4.110 4.320 -0.000 0.000 0.217 30 A C 2.207 179.806 177.584 0.025 0.000 1.181 30 A CA 1.940 53.996 52.037 0.033 0.000 0.623 30 A CB -0.441 18.571 19.000 0.021 0.000 0.818 30 A HN 0.483 nan 8.150 nan 0.000 0.443 31 N N -1.417 117.305 118.700 0.037 0.000 2.120 31 N HA -0.154 4.586 4.740 -0.000 0.000 0.188 31 N C 1.541 177.077 175.510 0.044 0.000 1.024 31 N CA 1.626 54.694 53.050 0.031 0.000 0.852 31 N CB -0.627 37.879 38.487 0.032 0.000 1.003 31 N HN 0.634 nan 8.380 nan 0.000 0.424 32 Y N 1.189 121.461 120.300 -0.047 0.000 2.145 32 Y HA -0.070 4.480 4.550 -0.000 0.000 0.286 32 Y C 2.321 178.168 175.900 -0.088 0.000 1.145 32 Y CA 1.861 59.923 58.100 -0.062 0.000 1.148 32 Y CB -0.859 37.569 38.460 -0.054 0.000 0.981 32 Y HN 0.034 nan 8.280 nan 0.000 0.507 33 G N -0.190 108.486 108.800 -0.207 0.000 2.442 33 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.219 33 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.219 33 G C 1.832 176.593 174.900 -0.231 0.000 1.141 33 G CA 1.140 46.076 45.100 -0.272 0.000 0.763 33 G HN 0.640 nan 8.290 nan 0.000 0.554 34 A N 0.533 123.275 122.820 -0.130 0.000 1.902 34 A HA 0.117 4.437 4.320 -0.000 0.000 0.217 34 A C 2.432 179.941 177.584 -0.126 0.000 1.181 34 A CA 1.209 53.193 52.037 -0.089 0.000 0.623 34 A CB -0.399 18.576 19.000 -0.043 0.000 0.818 34 A HN 0.352 nan 8.150 nan 0.000 0.443 35 L N -0.455 120.672 121.223 -0.159 0.000 2.083 35 L HA -0.177 4.163 4.340 -0.000 0.000 0.209 35 L C 2.541 179.251 176.870 -0.266 0.000 1.083 35 L CA 0.922 55.666 54.840 -0.160 0.000 0.752 35 L CB -0.511 41.483 42.059 -0.109 0.000 0.899 35 L HN 0.396 nan 8.230 nan 0.000 0.433 36 L N -0.718 120.206 121.223 -0.499 0.000 2.046 36 L HA -0.236 4.103 4.340 -0.000 0.000 0.208 36 L C 2.768 179.342 176.870 -0.493 0.000 1.077 36 L CA 1.414 55.780 54.840 -0.789 0.000 0.747 36 L CB -0.502 40.668 42.059 -1.482 0.000 0.896 36 L HN 0.222 nan 8.230 nan 0.000 0.432 37 R N -0.138 120.222 120.500 -0.233 0.000 2.073 37 R HA -0.124 4.215 4.340 -0.000 0.000 0.229 37 R C 2.628 178.938 176.300 0.017 0.000 1.120 37 R CA 1.553 57.671 56.100 0.031 0.000 0.967 37 R CB -0.297 30.035 30.300 0.054 0.000 0.862 37 R HN 0.449 nan 8.270 nan 0.000 0.436 38 E N 0.523 120.703 120.200 -0.034 0.000 2.076 38 E HA -0.046 4.304 4.350 -0.000 0.000 0.190 38 E C 1.800 178.397 176.600 -0.006 0.000 0.979 38 E CA 1.042 57.434 56.400 -0.012 0.000 0.807 38 E CB -0.315 29.372 29.700 -0.023 0.000 0.761 38 E HN 0.290 nan 8.360 nan 0.000 0.454 39 L N -1.058 120.145 121.223 -0.033 0.000 2.347 39 L HA 0.040 4.380 4.340 -0.000 0.000 0.196 39 L C 2.763 179.634 176.870 0.003 0.000 1.072 39 L CA 0.588 55.421 54.840 -0.013 0.000 0.817 39 L CB 0.122 42.168 42.059 -0.021 0.000 1.029 39 L HN 0.421 nan 8.230 nan 0.000 0.478 40 c N -0.234 118.340 118.600 -0.042 0.000 2.462 40 c HA -0.107 4.463 4.570 -0.000 0.000 0.278 40 c C 2.604 176.752 174.090 0.098 0.000 1.253 40 c CA 0.198 56.523 56.329 -0.007 0.000 1.713 40 c CB -0.667 41.764 42.510 -0.133 0.000 2.049 40 c HN 0.432 nan 8.230 nan 0.000 0.477 41 L N 1.260 122.574 121.223 0.152 0.000 2.046 41 L HA -0.126 4.214 4.340 -0.000 0.000 0.208 41 L C 2.526 179.515 176.870 0.199 0.000 1.077 41 L CA 2.170 57.159 54.840 0.248 0.000 0.747 41 L CB -1.263 40.976 42.059 0.299 0.000 0.896 41 L HN 0.316 nan 8.230 nan 0.000 0.432 42 T N -0.937 113.694 114.554 0.129 0.000 2.665 42 T HA -0.281 4.069 4.350 -0.000 0.000 0.268 42 T C 1.794 176.552 174.700 0.096 0.000 1.035 42 T CA 1.781 63.940 62.100 0.099 0.000 1.151 42 T CB -0.274 68.632 68.868 0.064 0.000 0.862 42 T HN 0.328 nan 8.240 nan 0.000 0.438 43 Q N 0.173 120.034 119.800 0.101 0.000 2.119 43 Q HA 0.002 4.342 4.340 -0.000 0.000 0.201 43 Q C 1.835 177.902 176.000 0.113 0.000 0.972 43 Q CA 1.289 57.148 55.803 0.093 0.000 0.847 43 Q CB -0.753 28.040 28.738 0.091 0.000 0.903 43 Q HN 0.566 nan 8.270 nan 0.000 0.433 44 F N 0.767 120.700 119.950 -0.029 0.000 2.146 44 F HA -0.147 4.380 4.527 -0.000 0.000 0.298 44 F C 1.946 177.652 175.800 -0.156 0.000 1.096 44 F CA 1.654 59.590 58.000 -0.107 0.000 1.275 44 F CB -0.159 38.748 39.000 -0.155 0.000 1.008 44 F HN 0.162 nan 8.300 nan 0.000 0.480 45 Q N -0.370 119.406 119.800 -0.040 0.000 2.096 45 Q HA -0.188 4.152 4.340 -0.000 0.000 0.204 45 Q C 2.315 178.283 176.000 -0.053 0.000 0.982 45 Q CA 2.055 57.833 55.803 -0.042 0.000 0.850 45 Q CB -0.559 28.252 28.738 0.122 0.000 0.901 45 Q HN 0.343 nan 8.270 nan 0.000 0.422 46 V N 1.687 121.590 119.914 -0.020 0.000 2.261 46 V HA -0.277 3.842 4.120 -0.000 0.000 0.246 46 V C 1.658 177.729 176.094 -0.040 0.000 1.047 46 V CA 2.113 64.410 62.300 -0.005 0.000 1.015 46 V CB -0.575 31.257 31.823 0.016 0.000 0.642 46 V HN 0.357 nan 8.190 nan 0.000 0.446 47 D N -0.451 119.894 120.400 -0.091 0.000 2.149 47 D HA -0.161 4.479 4.640 -0.000 0.000 0.198 47 D C 2.168 178.378 176.300 -0.149 0.000 0.990 47 D CA 1.248 55.185 54.000 -0.104 0.000 0.839 47 D CB -0.234 40.508 40.800 -0.096 0.000 0.948 47 D HN 0.264 nan 8.370 nan 0.000 0.460 48 M N 0.464 119.863 119.600 -0.335 0.000 2.200 48 M HA -0.079 4.401 4.480 -0.000 0.000 0.265 48 M C 2.442 178.881 176.300 0.231 0.000 1.066 48 M CA 1.292 56.439 55.300 -0.256 0.000 1.127 48 M CB -1.153 30.907 32.600 -0.900 0.000 1.379 48 M HN 0.136 nan 8.290 nan 0.000 0.420 49 E N 0.363 120.657 120.200 0.157 0.000 2.204 49 E HA 0.063 4.413 4.350 -0.000 0.000 0.194 49 E C 2.114 178.780 176.600 0.110 0.000 0.989 49 E CA 1.397 57.910 56.400 0.190 0.000 0.824 49 E CB -0.742 29.033 29.700 0.125 0.000 0.756 49 E HN 0.611 nan 8.360 nan 0.000 0.477 50 A N 0.351 123.213 122.820 0.071 0.000 1.970 50 A HA 0.178 4.497 4.320 -0.000 0.000 0.216 50 A C 2.670 180.290 177.584 0.060 0.000 1.170 50 A CA 1.604 53.669 52.037 0.046 0.000 0.645 50 A CB -0.439 18.575 19.000 0.023 0.000 0.816 50 A HN 0.977 nan 8.150 nan 0.000 0.447 51 V N -0.796 119.180 119.914 0.104 0.000 2.453 51 V HA 0.374 4.494 4.120 -0.000 0.000 0.247 51 V C 1.030 177.191 176.094 0.111 0.000 1.048 51 V CA 1.683 64.059 62.300 0.127 0.000 1.049 51 V CB -0.909 31.012 31.823 0.164 0.000 0.672 51 V HN 1.793 nan 8.190 nan 0.000 0.457 52 G N 0.235 109.098 108.800 0.106 0.000 3.338 52 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.686 52 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.686 52 G C -0.025 174.617 174.900 -0.430 0.000 1.053 52 G CA 0.275 45.319 45.100 -0.093 0.000 0.852 52 G HN 0.654 nan 8.290 nan 0.000 0.545 53 E N 0.543 120.207 120.200 -0.894 0.000 2.208 53 E HA -0.231 4.118 4.350 -0.000 0.000 0.202 53 E C 2.433 178.508 176.600 -0.875 0.000 1.014 53 E CA 2.548 57.888 56.400 -1.768 0.000 0.819 53 E CB -0.052 28.877 29.700 -1.286 0.000 0.735 53 E HN 0.712 nan 8.360 nan 0.000 0.469 54 T N -0.022 114.281 114.554 -0.419 0.000 2.962 54 T HA -0.070 4.280 4.350 -0.000 0.000 0.270 54 T C 1.551 176.217 174.700 -0.055 0.000 1.088 54 T CA 0.754 62.746 62.100 -0.180 0.000 1.127 54 T CB 0.027 68.825 68.868 -0.117 0.000 0.883 54 T HN 0.173 nan 8.240 nan 0.000 0.493 55 L N -0.845 120.367 121.223 -0.018 0.000 2.728 55 L HA 0.269 4.608 4.340 -0.000 0.000 0.238 55 L C 1.465 178.532 176.870 0.328 0.000 1.143 55 L CA -0.371 54.548 54.840 0.132 0.000 0.937 55 L CB -0.015 42.113 42.059 0.114 0.000 1.225 55 L HN 0.230 nan 8.230 nan 0.000 0.507 56 W N -0.389 120.994 121.300 0.139 0.000 2.387 56 W HA -0.136 4.524 4.660 -0.000 0.000 0.272 56 W C 1.972 178.697 176.519 0.344 0.000 1.224 56 W CA 0.141 57.627 57.345 0.235 0.000 1.210 56 W CB -0.876 28.695 29.460 0.185 0.000 1.125 56 W HN 0.204 nan 8.180 nan 0.000 0.572 57 c N -0.444 118.424 118.600 0.446 0.000 2.697 57 c HA 0.055 4.624 4.570 -0.000 0.000 0.267 57 c C 0.562 174.801 174.090 0.249 0.000 1.278 57 c CA -0.290 56.235 56.329 0.327 0.000 1.708 57 c CB -1.274 41.380 42.510 0.239 0.000 1.860 57 c HN 0.003 nan 8.230 nan 0.000 0.589 58 D N -0.273 120.283 120.400 0.261 0.000 2.428 58 D HA 0.040 4.679 4.640 -0.000 0.000 0.221 58 D C 0.783 177.239 176.300 0.259 0.000 1.123 58 D CA -0.612 53.515 54.000 0.212 0.000 0.869 58 D CB 0.055 40.947 40.800 0.152 0.000 1.032 58 D HN 0.533 nan 8.370 nan 0.000 0.506 59 W N 3.728 125.035 121.300 0.012 0.000 2.350 59 W HA -0.136 4.523 4.660 -0.001 0.000 0.289 59 W C 1.313 177.829 176.519 -0.005 0.000 1.215 59 W CA 1.121 58.443 57.345 -0.039 0.000 1.236 59 W CB 0.224 29.630 29.460 -0.090 0.000 1.130 59 W HN 0.565 nan 8.180 nan 0.000 0.541 60 G N 0.439 109.235 108.800 -0.007 0.000 2.471 60 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.219 60 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.219 60 G C 1.511 176.345 174.900 -0.109 0.000 1.125 60 G CA 0.399 45.429 45.100 -0.116 0.000 0.775 60 G HN 0.046 nan 8.290 nan 0.000 0.548 61 R N -0.132 120.352 120.500 -0.027 0.000 2.156 61 R HA 0.068 4.408 4.340 -0.000 0.000 0.207 61 R C 2.646 178.952 176.300 0.011 0.000 1.040 61 R CA 1.447 57.556 56.100 0.015 0.000 1.013 61 R CB -0.775 29.581 30.300 0.092 0.000 0.931 61 R HN 0.492 nan 8.270 nan 0.000 0.465 62 T N -2.221 112.340 114.554 0.011 0.000 3.014 62 T HA 0.179 4.528 4.350 -0.000 0.000 0.250 62 T C 1.904 176.540 174.700 -0.106 0.000 1.060 62 T CA -0.096 62.050 62.100 0.077 0.000 1.040 62 T CB -0.029 69.042 68.868 0.339 0.000 0.971 62 T HN 0.067 nan 8.240 nan 0.000 0.497 63 I N 1.948 122.155 120.570 -0.605 0.000 2.194 63 I HA -0.225 3.944 4.170 -0.000 0.000 0.246 63 I C 3.188 179.135 176.117 -0.282 0.000 1.093 63 I CA 1.924 62.654 61.300 -0.951 0.000 1.355 63 I CB -0.374 36.763 38.000 -1.437 0.000 1.046 63 I HN 0.397 nan 8.210 nan 0.000 0.413 64 R N 0.303 120.704 120.500 -0.165 0.000 2.080 64 R HA -0.180 4.160 4.340 -0.000 0.000 0.236 64 R C 2.158 178.495 176.300 0.063 0.000 1.137 64 R CA 2.212 58.285 56.100 -0.044 0.000 0.943 64 R CB -1.951 28.326 30.300 -0.039 0.000 0.846 64 R HN 0.594 nan 8.270 nan 0.000 0.431 65 S N -0.571 115.198 115.700 0.115 0.000 2.368 65 S HA -0.153 4.317 4.470 -0.000 0.000 0.225 65 S C 1.942 176.812 174.600 0.450 0.000 1.030 65 S CA 1.289 59.633 58.200 0.241 0.000 0.999 65 S CB -0.551 62.729 63.200 0.133 0.000 0.844 65 S HN 0.661 nan 8.310 nan 0.000 0.459 66 Y N 3.275 123.782 120.300 0.345 0.000 2.163 66 Y HA -0.155 4.394 4.550 -0.001 0.000 0.288 66 Y C 2.704 178.735 175.900 0.219 0.000 1.136 66 Y CA 1.833 60.133 58.100 0.334 0.000 1.147 66 Y CB -0.169 38.526 38.460 0.392 0.000 0.987 66 Y HN 0.101 nan 8.280 nan 0.000 0.509 67 R N 0.903 121.569 120.500 0.277 0.000 2.115 67 R HA -0.153 4.187 4.340 -0.000 0.000 0.230 67 R C 1.542 177.889 176.300 0.078 0.000 1.111 67 R CA 2.037 58.228 56.100 0.152 0.000 0.976 67 R CB -0.671 29.689 30.300 0.099 0.000 0.870 67 R HN 0.474 nan 8.270 nan 0.000 0.445 68 E N 0.883 121.142 120.200 0.099 0.000 2.106 68 E HA -0.146 4.203 4.350 -0.000 0.000 0.192 68 E C 2.003 178.666 176.600 0.104 0.000 0.984 68 E CA 1.015 57.471 56.400 0.094 0.000 0.806 68 E CB -0.154 29.608 29.700 0.104 0.000 0.750 68 E HN 0.180 nan 8.360 nan 0.000 0.458 69 L N 1.117 122.399 121.223 0.100 0.000 2.017 69 L HA -0.127 4.213 4.340 -0.000 0.000 0.208 69 L C 2.213 179.164 176.870 0.134 0.000 1.073 69 L CA 2.116 56.979 54.840 0.037 0.000 0.745 69 L CB -0.662 41.238 42.059 -0.265 0.000 0.894 69 L HN 0.032 nan 8.230 nan 0.000 0.432 70 A N -0.866 122.053 122.820 0.165 0.000 1.902 70 A HA -0.269 4.051 4.320 -0.000 0.000 0.217 70 A C 2.087 179.762 177.584 0.152 0.000 1.181 70 A CA 1.872 54.088 52.037 0.299 0.000 0.623 70 A CB -1.036 18.031 19.000 0.111 0.000 0.818 70 A HN 0.587 nan 8.150 nan 0.000 0.443 71 D N -0.795 119.618 120.400 0.020 0.000 2.097 71 D HA -0.171 4.468 4.640 -0.000 0.000 0.195 71 D C 1.987 178.303 176.300 0.027 0.000 0.989 71 D CA 1.483 55.430 54.000 -0.089 0.000 0.827 71 D CB -0.536 40.231 40.800 -0.055 0.000 0.966 71 D HN 0.388 nan 8.370 nan 0.000 0.456 72 c N -0.345 118.336 118.600 0.136 0.000 2.401 72 c HA -0.168 4.402 4.570 -0.000 0.000 0.276 72 c C 2.771 176.958 174.090 0.162 0.000 1.233 72 c CA 1.897 58.331 56.329 0.174 0.000 1.753 72 c CB -1.383 41.193 42.510 0.111 0.000 2.029 72 c HN 0.359 nan 8.230 nan 0.000 0.478 73 T N -0.423 114.240 114.554 0.181 0.000 2.759 73 T HA -0.177 4.173 4.350 -0.000 0.000 0.269 73 T C 1.494 176.442 174.700 0.413 0.000 1.042 73 T CA 1.712 63.990 62.100 0.297 0.000 1.140 73 T CB -0.426 68.740 68.868 0.495 0.000 0.864 73 T HN 0.839 nan 8.240 nan 0.000 0.455 74 W N 1.250 122.494 121.300 -0.093 0.000 2.379 74 W HA -0.135 4.524 4.660 -0.001 0.000 0.307 74 W C 2.028 178.420 176.519 -0.212 0.000 1.200 74 W CA 1.179 58.242 57.345 -0.470 0.000 1.297 74 W CB -0.618 28.319 29.460 -0.871 0.000 1.140 74 W HN 0.394 nan 8.180 nan 0.000 0.507 75 H N 0.143 119.307 119.070 0.156 0.000 2.387 75 H HA -0.163 4.393 4.556 -0.000 0.000 0.299 75 H C 2.077 177.419 175.328 0.025 0.000 1.090 75 H CA 1.917 58.007 56.048 0.070 0.000 1.332 75 H CB -0.730 29.101 29.762 0.115 0.000 1.386 75 H HN 0.172 nan 8.280 nan 0.000 0.516 76 M N 0.551 120.276 119.600 0.208 0.000 2.159 76 M HA -0.031 4.449 4.480 -0.000 0.000 0.263 76 M C 2.428 178.851 176.300 0.204 0.000 1.063 76 M CA 1.303 56.733 55.300 0.216 0.000 1.110 76 M CB -0.344 32.398 32.600 0.237 0.000 1.374 76 M HN 0.233 nan 8.290 nan 0.000 0.411 77 A N -0.605 122.292 122.820 0.129 0.000 1.898 77 A HA -0.182 4.138 4.320 -0.000 0.000 0.216 77 A C 2.008 179.450 177.584 -0.236 0.000 1.181 77 A CA 1.850 53.758 52.037 -0.215 0.000 0.620 77 A CB -0.771 18.130 19.000 -0.164 0.000 0.819 77 A HN 0.609 nan 8.150 nan 0.000 0.442 78 E N 0.045 120.109 120.200 -0.226 0.000 2.058 78 E HA -0.204 4.146 4.350 -0.000 0.000 0.194 78 E C 2.001 178.540 176.600 -0.102 0.000 0.997 78 E CA 1.357 57.646 56.400 -0.185 0.000 0.801 78 E CB -0.172 29.461 29.700 -0.112 0.000 0.746 78 E HN 0.469 nan 8.360 nan 0.000 0.450 79 K N 0.254 120.629 120.400 -0.042 0.000 2.103 79 K HA -0.143 4.176 4.320 -0.000 0.000 0.207 79 K C 1.800 178.375 176.600 -0.043 0.000 1.048 79 K CA 0.896 57.170 56.287 -0.022 0.000 0.930 79 K CB -0.063 32.447 32.500 0.016 0.000 0.716 79 K HN 0.096 nan 8.250 nan 0.000 0.444 80 L N -0.348 120.836 121.223 -0.065 0.000 2.607 80 L HA 0.150 4.490 4.340 -0.000 0.000 0.228 80 L C 0.875 177.652 176.870 -0.155 0.000 1.123 80 L CA 0.524 55.312 54.840 -0.086 0.000 0.890 80 L CB 0.158 42.190 42.059 -0.045 0.000 1.103 80 L HN 0.363 nan 8.230 nan 0.000 0.468 81 G N -0.904 107.786 108.800 -0.184 0.000 2.221 81 G HA2 -0.275 3.684 3.960 -0.000 0.000 0.265 81 G HA3 -0.275 3.684 3.960 -0.000 0.000 0.265 81 G C 0.271 174.964 174.900 -0.346 0.000 1.041 81 G CA 0.232 45.194 45.100 -0.230 0.000 0.807 81 G HN 0.331 nan 8.290 nan 0.000 0.502 82 c N -0.674 117.697 118.600 -0.381 0.000 2.351 82 c HA 0.762 5.332 4.570 -0.000 0.000 0.359 82 c C 1.109 174.981 174.090 -0.365 0.000 1.193 82 c CA -0.962 55.092 56.329 -0.458 0.000 2.270 82 c CB 0.502 42.655 42.510 -0.594 0.000 2.369 82 c HN 0.357 nan 8.230 nan 0.000 0.553 83 F N -0.078 119.764 119.950 -0.179 0.000 2.380 83 F HA 0.328 4.855 4.527 -0.000 0.000 0.325 83 F C 0.107 175.862 175.800 -0.075 0.000 1.136 83 F CA -0.331 57.601 58.000 -0.112 0.000 1.171 83 F CB 0.696 39.650 39.000 -0.076 0.000 1.230 83 F HN 0.593 nan 8.300 nan 0.000 0.554 84 W N 4.614 125.925 121.300 0.018 0.000 2.781 84 W HA 0.444 5.103 4.660 -0.001 0.000 0.333 84 W C -2.319 174.271 176.519 0.117 0.000 1.047 84 W CA -1.566 55.785 57.345 0.009 0.000 1.236 84 W CB 0.849 30.221 29.460 -0.148 0.000 1.394 84 W HN 0.251 nan 8.180 nan 0.000 0.466 85 P HA 0.517 nan 4.420 nan 0.000 0.312 85 P C -1.405 175.710 177.300 -0.308 0.000 1.308 85 P CA -0.262 62.292 63.100 -0.909 0.000 0.743 85 P CB 0.972 32.035 31.700 -1.062 0.000 1.364 86 N N -4.211 114.349 118.700 -0.233 0.000 3.179 86 N HA 0.425 5.165 4.740 -0.000 0.000 0.250 86 N C 0.295 175.794 175.510 -0.017 0.000 1.507 86 N CA -0.415 52.597 53.050 -0.062 0.000 0.883 86 N CB -0.149 38.328 38.487 -0.016 0.000 1.435 86 N HN 0.222 nan 8.380 nan 0.000 0.532 87 A N -0.473 122.361 122.820 0.024 0.000 1.940 87 A HA -0.164 4.156 4.320 -0.000 0.000 0.219 87 A C 1.601 179.233 177.584 0.080 0.000 1.176 87 A CA 1.532 53.594 52.037 0.041 0.000 0.631 87 A CB -0.786 18.238 19.000 0.040 0.000 0.814 87 A HN 0.669 nan 8.150 nan 0.000 0.446 88 E N -0.393 119.884 120.200 0.129 0.000 2.106 88 E HA -0.119 4.231 4.350 -0.000 0.000 0.192 88 E C 2.294 179.001 176.600 0.178 0.000 0.984 88 E CA 1.420 57.917 56.400 0.162 0.000 0.806 88 E CB -0.714 29.137 29.700 0.251 0.000 0.750 88 E HN 0.579 nan 8.360 nan 0.000 0.458 89 V N 0.691 120.728 119.914 0.205 0.000 2.515 89 V HA -0.184 3.936 4.120 -0.000 0.000 0.250 89 V C 1.604 177.883 176.094 0.309 0.000 1.058 89 V CA 2.016 64.474 62.300 0.264 0.000 1.064 89 V CB -0.196 31.751 31.823 0.206 0.000 0.675 89 V HN -0.059 nan 8.190 nan 0.000 0.461 90 D N 0.884 121.374 120.400 0.150 0.000 2.084 90 D HA -0.110 4.530 4.640 -0.000 0.000 0.194 90 D C 2.641 179.027 176.300 0.144 0.000 0.990 90 D CA 2.433 56.507 54.000 0.123 0.000 0.826 90 D CB -0.315 40.510 40.800 0.042 0.000 0.971 90 D HN 0.604 nan 8.370 nan 0.000 0.453 91 R N 0.480 121.055 120.500 0.124 0.000 2.091 91 R HA -0.150 4.189 4.340 -0.000 0.000 0.238 91 R C 2.208 178.580 176.300 0.120 0.000 1.136 91 R CA 1.663 57.826 56.100 0.104 0.000 0.959 91 R CB -1.864 28.489 30.300 0.089 0.000 0.856 91 R HN 0.329 nan 8.270 nan 0.000 0.437 92 F N 0.134 120.078 119.950 -0.010 0.000 2.084 92 F HA 0.030 4.557 4.527 -0.001 0.000 0.296 92 F C 2.025 177.754 175.800 -0.119 0.000 1.111 92 F CA 1.444 59.377 58.000 -0.111 0.000 1.224 92 F CB -0.320 38.544 39.000 -0.226 0.000 0.991 92 F HN 0.161 nan 8.300 nan 0.000 0.471 93 F N 0.173 120.119 119.950 -0.007 0.000 2.293 93 F HA -0.127 4.400 4.527 -0.000 0.000 0.300 93 F C 2.505 178.351 175.800 0.076 0.000 1.086 93 F CA 1.292 59.286 58.000 -0.010 0.000 1.375 93 F CB -0.894 38.185 39.000 0.132 0.000 1.045 93 F HN 0.085 nan 8.300 nan 0.000 0.516 94 L N -0.629 120.691 121.223 0.162 0.000 2.141 94 L HA 0.092 4.432 4.340 -0.000 0.000 0.209 94 L C 2.544 179.466 176.870 0.087 0.000 1.094 94 L CA 2.001 56.911 54.840 0.117 0.000 0.763 94 L CB -1.883 40.217 42.059 0.067 0.000 0.908 94 L HN 0.239 nan 8.230 nan 0.000 0.437 95 A N -1.041 121.771 122.820 -0.013 0.000 1.929 95 A HA 0.029 4.349 4.320 -0.000 0.000 0.216 95 A C 2.476 180.011 177.584 -0.082 0.000 1.176 95 A CA 1.565 53.564 52.037 -0.063 0.000 0.628 95 A CB -0.678 18.255 19.000 -0.113 0.000 0.816 95 A HN 0.452 nan 8.150 nan 0.000 0.444 96 V N -0.192 119.617 119.914 -0.175 0.000 2.295 96 V HA -0.267 3.852 4.120 -0.000 0.000 0.246 96 V C 2.395 178.573 176.094 0.139 0.000 1.049 96 V CA 2.089 64.333 62.300 -0.094 0.000 1.024 96 V CB -1.094 30.492 31.823 -0.396 0.000 0.648 96 V HN 0.653 nan 8.190 nan 0.000 0.447 97 H N 0.099 119.306 119.070 0.228 0.000 2.387 97 H HA -0.097 4.459 4.556 -0.000 0.000 0.299 97 H C 2.389 177.827 175.328 0.184 0.000 1.090 97 H CA 1.545 57.817 56.048 0.374 0.000 1.332 97 H CB -0.355 29.618 29.762 0.351 0.000 1.386 97 H HN 0.515 nan 8.280 nan 0.000 0.516 98 G N 0.510 109.427 108.800 0.195 0.000 2.470 98 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.220 98 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.220 98 G C 1.950 176.849 174.900 -0.002 0.000 1.121 98 G CA 0.779 45.933 45.100 0.089 0.000 0.766 98 G HN 0.277 nan 8.290 nan 0.000 0.553 99 R N -1.091 119.353 120.500 -0.094 0.000 2.123 99 R HA 0.215 4.555 4.340 -0.000 0.000 0.209 99 R C 1.808 177.823 176.300 -0.475 0.000 1.078 99 R CA 0.724 56.644 56.100 -0.300 0.000 1.028 99 R CB -0.433 29.598 30.300 -0.449 0.000 0.939 99 R HN 0.368 nan 8.270 nan 0.000 0.463 100 Y N -1.584 118.467 120.300 -0.415 0.000 2.503 100 Y HA 0.275 4.825 4.550 -0.000 0.000 0.277 100 Y C 0.673 176.214 175.900 -0.599 0.000 1.102 100 Y CA 0.424 58.029 58.100 -0.827 0.000 1.261 100 Y CB 0.451 37.962 38.460 -1.581 0.000 1.096 100 Y HN -0.045 nan 8.280 nan 0.000 0.546 101 F N -1.587 118.459 119.950 0.160 0.000 2.724 101 F HA 0.319 4.846 4.527 -0.000 0.000 0.310 101 F C 1.850 177.735 175.800 0.142 0.000 1.107 101 F CA -0.391 57.697 58.000 0.147 0.000 1.218 101 F CB 0.117 39.151 39.000 0.057 0.000 1.042 101 F HN -0.246 nan 8.300 nan 0.000 0.540 102 R N 0.415 121.055 120.500 0.235 0.000 2.117 102 R HA -0.149 4.191 4.340 -0.000 0.000 0.243 102 R C 1.472 177.862 176.300 0.151 0.000 1.143 102 R CA 1.784 57.985 56.100 0.169 0.000 0.968 102 R CB -0.161 30.201 30.300 0.104 0.000 0.863 102 R HN 0.109 nan 8.270 nan 0.000 0.444 103 S N -0.830 114.968 115.700 0.163 0.000 2.575 103 S HA 0.105 4.574 4.470 -0.000 0.000 0.215 103 S C 0.263 174.948 174.600 0.141 0.000 0.966 103 S CA -0.394 57.885 58.200 0.132 0.000 0.911 103 S CB 0.248 63.520 63.200 0.119 0.000 0.780 103 S HN 0.306 nan 8.310 nan 0.000 0.514 104 c N 2.932 121.641 118.600 0.183 0.000 2.422 104 c HA 0.501 5.071 4.570 -0.000 0.000 0.364 104 c C -1.696 172.446 174.090 0.087 0.000 1.251 104 c CA -1.555 54.869 56.329 0.158 0.000 2.441 104 c CB -0.169 42.475 42.510 0.223 0.000 2.393 104 c HN 0.304 nan 8.230 nan 0.000 0.606 105 P HA 0.298 nan 4.420 nan 0.000 0.273 105 P C -0.113 177.165 177.300 -0.037 0.000 1.250 105 P CA -0.198 62.904 63.100 0.005 0.000 0.793 105 P CB 0.320 32.017 31.700 -0.005 0.000 1.011 106 I N 0.000 120.538 120.570 -0.054 0.000 2.984 106 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 106 I CA 0.000 61.243 61.300 -0.095 0.000 1.566 106 I CB 0.000 37.955 38.000 -0.075 0.000 1.214 106 I HN 0.000 nan 8.210 nan 0.000 0.494