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 1ezv_1_H DATA FIRST_RESID 74 DATA SEQUENCE VTDQLEDLRE HFKNTEEGKA LVHHYEEcAE RVKIQQQQPG YADLEHKEDc DATA SEQUENCE VEEFFHLQHY LDTATAPRLF DKLK 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 74 V HA 0.000 nan 4.120 nan 0.000 0.000 74 V C 0.000 176.092 176.094 -0.003 0.000 0.000 74 V CA 0.000 62.297 62.300 -0.006 0.000 0.000 74 V CB 0.000 31.818 31.823 -0.009 0.000 0.000 75 T N 0.587 115.140 114.554 -0.000 0.000 2.889 75 T HA 0.364 4.714 4.350 0.001 0.000 0.291 75 T C -0.340 174.363 174.700 0.005 0.000 0.995 75 T CA 0.073 62.176 62.100 0.004 0.000 1.092 75 T CB 0.695 69.568 68.868 0.008 0.000 0.954 75 T HN 0.982 nan 8.240 nan 0.000 0.506 76 D N 3.012 123.417 120.400 0.009 0.000 2.533 76 D HA 0.023 4.664 4.640 0.001 0.000 0.236 76 D C 1.066 177.375 176.300 0.016 0.000 1.137 76 D CA 0.491 54.496 54.000 0.009 0.000 0.867 76 D CB 0.914 41.723 40.800 0.015 0.000 1.170 76 D HN 0.523 nan 8.370 nan 0.000 0.474 77 Q N 2.156 121.963 119.800 0.012 0.000 2.230 77 Q HA 0.007 4.347 4.340 0.001 0.000 0.202 77 Q C 1.520 177.545 176.000 0.042 0.000 0.963 77 Q CA 0.580 56.395 55.803 0.020 0.000 0.866 77 Q CB -0.092 28.651 28.738 0.008 0.000 0.931 77 Q HN 0.586 nan 8.270 nan 0.000 0.452 78 L N 0.600 121.850 121.223 0.045 0.000 2.068 78 L HA -0.074 4.266 4.340 0.001 0.000 0.204 78 L C 1.897 178.803 176.870 0.061 0.000 1.076 78 L CA 1.761 56.636 54.840 0.058 0.000 0.753 78 L CB -0.333 41.758 42.059 0.053 0.000 0.910 78 L HN 0.140 nan 8.230 nan 0.000 0.439 79 E N -0.394 119.836 120.200 0.050 0.000 2.130 79 E HA -0.286 4.064 4.350 0.001 0.000 0.196 79 E C 1.761 178.399 176.600 0.063 0.000 0.998 79 E CA 1.536 57.967 56.400 0.052 0.000 0.806 79 E CB -0.221 29.504 29.700 0.041 0.000 0.738 79 E HN 0.642 nan 8.360 nan 0.000 0.459 80 D N 0.692 121.127 120.400 0.057 0.000 2.084 80 D HA -0.152 4.489 4.640 0.001 0.000 0.194 80 D C 2.196 178.556 176.300 0.099 0.000 0.990 80 D CA 0.820 54.855 54.000 0.058 0.000 0.826 80 D CB -0.019 40.801 40.800 0.032 0.000 0.971 80 D HN 0.157 nan 8.370 nan 0.000 0.453 81 L N 0.233 121.529 121.223 0.123 0.000 2.201 81 L HA -0.088 4.253 4.340 0.001 0.000 0.212 81 L C 2.913 179.970 176.870 0.311 0.000 1.105 81 L CA 0.616 55.592 54.840 0.227 0.000 0.775 81 L CB -0.147 42.044 42.059 0.219 0.000 0.913 81 L HN -0.013 nan 8.230 nan 0.000 0.440 82 R N -0.353 120.259 120.500 0.188 0.000 2.062 82 R HA -0.186 4.155 4.340 0.001 0.000 0.231 82 R C 2.239 178.633 176.300 0.156 0.000 1.136 82 R CA 1.286 57.482 56.100 0.161 0.000 0.948 82 R CB -0.139 30.212 30.300 0.085 0.000 0.845 82 R HN 0.108 nan 8.270 nan 0.000 0.430 83 E N -0.113 120.158 120.200 0.118 0.000 2.085 83 E HA -0.249 4.102 4.350 0.001 0.000 0.194 83 E C 1.730 178.375 176.600 0.074 0.000 0.994 83 E CA 1.788 58.242 56.400 0.089 0.000 0.801 83 E CB -0.230 29.513 29.700 0.072 0.000 0.743 83 E HN 0.366 nan 8.360 nan 0.000 0.453 84 H N -1.307 117.753 119.070 -0.016 0.000 2.352 84 H HA -0.112 4.444 4.556 0.001 0.000 0.299 84 H C 1.579 176.781 175.328 -0.211 0.000 1.097 84 H CA 2.132 58.093 56.048 -0.144 0.000 1.311 84 H CB -0.450 29.167 29.762 -0.242 0.000 1.377 84 H HN 0.254 nan 8.280 nan 0.000 0.504 85 F N 0.247 120.125 119.950 -0.120 0.000 2.569 85 F HA 0.130 4.657 4.527 0.001 0.000 0.295 85 F C 2.209 178.044 175.800 0.058 0.000 1.115 85 F CA 0.324 58.264 58.000 -0.100 0.000 1.450 85 F CB 0.137 39.112 39.000 -0.041 0.000 1.107 85 F HN 0.055 nan 8.300 nan 0.000 0.563 86 K N -0.029 120.478 120.400 0.178 0.000 2.281 86 K HA -0.122 4.199 4.320 0.001 0.000 0.203 86 K C 0.665 177.293 176.600 0.048 0.000 1.046 86 K CA 0.911 57.275 56.287 0.127 0.000 0.938 86 K CB -0.133 32.423 32.500 0.092 0.000 0.737 86 K HN 0.162 nan 8.250 nan 0.000 0.458 87 N N 1.093 119.776 118.700 -0.029 0.000 2.328 87 N HA 0.006 4.747 4.740 0.001 0.000 0.247 87 N C -0.377 175.069 175.510 -0.107 0.000 1.165 87 N CA 0.166 53.177 53.050 -0.064 0.000 0.873 87 N CB 0.904 39.351 38.487 -0.067 0.000 1.125 87 N HN 0.229 nan 8.380 nan 0.000 0.513 88 T N -2.583 111.925 114.554 -0.076 0.000 2.862 88 T HA 0.274 4.624 4.350 0.001 0.000 0.276 88 T C 1.336 176.020 174.700 -0.026 0.000 0.974 88 T CA -0.423 61.651 62.100 -0.044 0.000 0.966 88 T CB 1.954 70.865 68.868 0.072 0.000 1.072 88 T HN -0.202 nan 8.240 nan 0.000 0.538 89 E N 0.709 120.898 120.200 -0.019 0.000 2.058 89 E HA -0.144 4.206 4.350 0.001 0.000 0.194 89 E C 1.988 178.544 176.600 -0.073 0.000 0.997 89 E CA 1.631 58.010 56.400 -0.036 0.000 0.801 89 E CB -0.288 29.402 29.700 -0.017 0.000 0.746 89 E HN 0.797 nan 8.360 nan 0.000 0.450 90 E N -0.730 119.404 120.200 -0.109 0.000 2.106 90 E HA -0.075 4.276 4.350 0.001 0.000 0.192 90 E C 2.066 178.397 176.600 -0.448 0.000 0.984 90 E CA 1.132 57.363 56.400 -0.281 0.000 0.806 90 E CB -0.557 28.911 29.700 -0.386 0.000 0.750 90 E HN 0.318 nan 8.360 nan 0.000 0.458 91 G N 0.961 109.545 108.800 -0.361 0.000 2.408 91 G HA2 -0.262 3.698 3.960 0.001 0.000 0.217 91 G HA3 -0.262 3.698 3.960 0.001 0.000 0.217 91 G C 1.471 176.331 174.900 -0.067 0.000 1.150 91 G CA 0.586 45.577 45.100 -0.182 0.000 0.776 91 G HN 0.117 nan 8.290 nan 0.000 0.542 92 K N 0.334 120.699 120.400 -0.058 0.000 2.057 92 K HA 0.086 4.406 4.320 0.001 0.000 0.206 92 K C 2.951 179.527 176.600 -0.039 0.000 1.050 92 K CA 0.888 57.154 56.287 -0.035 0.000 0.935 92 K CB -0.188 32.283 32.500 -0.048 0.000 0.715 92 K HN 0.242 nan 8.250 nan 0.000 0.439 93 A N 0.990 123.769 122.820 -0.068 0.000 1.940 93 A HA -0.168 4.152 4.320 0.001 0.000 0.219 93 A C 1.933 179.481 177.584 -0.060 0.000 1.176 93 A CA 1.318 53.312 52.037 -0.072 0.000 0.631 93 A CB -0.382 18.606 19.000 -0.020 0.000 0.814 93 A HN 0.117 nan 8.150 nan 0.000 0.446 94 L N -0.212 121.008 121.223 -0.004 0.000 2.109 94 L HA -0.086 4.255 4.340 0.001 0.000 0.207 94 L C 2.791 179.738 176.870 0.129 0.000 1.086 94 L CA 1.943 56.834 54.840 0.086 0.000 0.760 94 L CB -0.873 41.200 42.059 0.022 0.000 0.910 94 L HN 0.445 nan 8.230 nan 0.000 0.437 95 V N -3.063 116.914 119.914 0.105 0.000 2.667 95 V HA -0.226 3.895 4.120 0.001 0.000 0.252 95 V C 2.445 178.640 176.094 0.169 0.000 1.065 95 V CA 1.513 63.922 62.300 0.182 0.000 1.083 95 V CB -0.959 30.952 31.823 0.147 0.000 0.692 95 V HN 0.570 nan 8.190 nan 0.000 0.468 96 H N -0.148 118.890 119.070 -0.052 0.000 2.290 96 H HA -0.210 4.347 4.556 0.001 0.000 0.298 96 H C 2.416 177.661 175.328 -0.138 0.000 1.087 96 H CA 2.318 58.278 56.048 -0.146 0.000 1.291 96 H CB -0.147 29.439 29.762 -0.293 0.000 1.369 96 H HN 0.547 nan 8.280 nan 0.000 0.492 97 H N -0.822 118.176 119.070 -0.119 0.000 2.421 97 H HA -0.154 4.402 4.556 0.001 0.000 0.298 97 H C 2.105 177.381 175.328 -0.088 0.000 1.087 97 H CA 1.374 57.317 56.048 -0.175 0.000 1.330 97 H CB -0.673 29.036 29.762 -0.088 0.000 1.388 97 H HN 0.514 nan 8.280 nan 0.000 0.526 98 Y N 1.761 122.100 120.300 0.064 0.000 2.263 98 Y HA -0.131 4.420 4.550 0.001 0.000 0.292 98 Y C 2.391 178.323 175.900 0.053 0.000 1.130 98 Y CA 1.476 59.630 58.100 0.090 0.000 1.179 98 Y CB 0.028 38.578 38.460 0.150 0.000 0.998 98 Y HN 0.021 nan 8.280 nan 0.000 0.532 99 E N 0.436 120.521 120.200 -0.192 0.000 2.072 99 E HA -0.187 4.163 4.350 0.001 0.000 0.191 99 E C 2.161 178.629 176.600 -0.220 0.000 0.985 99 E CA 1.423 57.699 56.400 -0.207 0.000 0.801 99 E CB -0.205 29.490 29.700 -0.008 0.000 0.750 99 E HN 0.607 nan 8.360 nan 0.000 0.452 100 E N -0.745 119.323 120.200 -0.220 0.000 2.204 100 E HA -0.216 4.135 4.350 0.001 0.000 0.195 100 E C 1.878 178.382 176.600 -0.161 0.000 0.990 100 E CA 1.095 57.380 56.400 -0.191 0.000 0.821 100 E CB -0.142 29.404 29.700 -0.257 0.000 0.750 100 E HN 0.356 nan 8.360 nan 0.000 0.477 101 c N -0.378 118.102 118.600 -0.199 0.000 2.476 101 c HA 0.118 4.689 4.570 0.001 0.000 0.278 101 c C 2.798 176.763 174.090 -0.208 0.000 1.274 101 c CA 1.059 57.283 56.329 -0.175 0.000 1.713 101 c CB -0.986 41.431 42.510 -0.155 0.000 2.039 101 c HN 0.583 nan 8.230 nan 0.000 0.484 102 A N -0.057 122.556 122.820 -0.346 0.000 1.933 102 A HA -0.216 4.105 4.320 0.001 0.000 0.218 102 A C 2.106 179.599 177.584 -0.152 0.000 1.175 102 A CA 2.029 53.898 52.037 -0.280 0.000 0.628 102 A CB -0.854 17.917 19.000 -0.381 0.000 0.814 102 A HN 0.805 nan 8.150 nan 0.000 0.444 103 E N -0.374 119.744 120.200 -0.136 0.000 2.031 103 E HA -0.250 4.101 4.350 0.001 0.000 0.193 103 E C 2.263 178.816 176.600 -0.077 0.000 0.994 103 E CA 1.362 57.710 56.400 -0.087 0.000 0.800 103 E CB -0.173 29.485 29.700 -0.071 0.000 0.752 103 E HN 0.561 nan 8.360 nan 0.000 0.447 104 R N -0.153 120.300 120.500 -0.078 0.000 2.127 104 R HA -0.148 4.193 4.340 0.001 0.000 0.238 104 R C 2.095 178.362 176.300 -0.055 0.000 1.134 104 R CA 1.392 57.457 56.100 -0.058 0.000 0.975 104 R CB -0.008 30.262 30.300 -0.051 0.000 0.865 104 R HN 0.139 nan 8.270 nan 0.000 0.447 105 V N 1.395 121.270 119.914 -0.066 0.000 2.346 105 V HA -0.203 3.917 4.120 0.001 0.000 0.244 105 V C 2.169 178.196 176.094 -0.112 0.000 1.037 105 V CA 2.049 64.313 62.300 -0.060 0.000 1.029 105 V CB -0.342 31.456 31.823 -0.042 0.000 0.663 105 V HN 0.481 nan 8.190 nan 0.000 0.454 106 K N 0.635 120.970 120.400 -0.108 0.000 2.211 106 K HA -0.073 4.248 4.320 0.001 0.000 0.203 106 K C 1.920 178.438 176.600 -0.137 0.000 1.050 106 K CA 1.746 57.957 56.287 -0.127 0.000 0.945 106 K CB -0.418 32.030 32.500 -0.086 0.000 0.732 106 K HN 0.399 nan 8.250 nan 0.000 0.451 107 I N 1.526 122.033 120.570 -0.105 0.000 2.315 107 I HA -0.215 3.956 4.170 0.001 0.000 0.248 107 I C 2.461 178.512 176.117 -0.109 0.000 1.117 107 I CA 1.243 62.489 61.300 -0.089 0.000 1.404 107 I CB -0.237 37.728 38.000 -0.059 0.000 1.071 107 I HN 0.302 nan 8.210 nan 0.000 0.419 108 Q N 0.263 119.989 119.800 -0.123 0.000 2.224 108 Q HA -0.212 4.128 4.340 0.001 0.000 0.203 108 Q C 2.082 177.894 176.000 -0.313 0.000 0.970 108 Q CA 1.094 56.829 55.803 -0.114 0.000 0.865 108 Q CB -0.016 28.711 28.738 -0.018 0.000 0.922 108 Q HN 0.602 nan 8.270 nan 0.000 0.445 109 Q N 0.058 119.526 119.800 -0.553 0.000 2.311 109 Q HA -0.087 4.253 4.340 0.001 0.000 0.203 109 Q C 0.736 176.509 176.000 -0.378 0.000 0.954 109 Q CA 0.670 55.930 55.803 -0.904 0.000 0.885 109 Q CB 0.283 28.578 28.738 -0.739 0.000 0.963 109 Q HN 0.394 nan 8.270 nan 0.000 0.471 110 Q N 0.402 120.074 119.800 -0.213 0.000 2.211 110 Q HA 0.147 4.487 4.340 0.001 0.000 0.231 110 Q C -0.623 175.341 176.000 -0.060 0.000 0.865 110 Q CA -0.016 55.723 55.803 -0.106 0.000 0.997 110 Q CB 0.697 29.385 28.738 -0.084 0.000 1.101 110 Q HN 0.218 nan 8.270 nan 0.000 0.468 111 Q N 1.695 121.467 119.800 -0.047 0.000 2.304 111 Q HA 0.367 4.707 4.340 0.001 0.000 0.270 111 Q C -2.466 173.555 176.000 0.036 0.000 1.035 111 Q CA -2.138 53.662 55.803 -0.005 0.000 0.781 111 Q CB 2.129 30.864 28.738 -0.004 0.000 1.261 111 Q HN 0.073 nan 8.270 nan 0.000 0.444 112 P HA 0.015 nan 4.420 nan 0.000 0.269 112 P C 0.442 177.781 177.300 0.065 0.000 1.209 112 P CA 0.572 63.700 63.100 0.048 0.000 0.776 112 P CB 0.593 32.309 31.700 0.028 0.000 0.876 113 G N 1.197 110.043 108.800 0.076 0.000 2.130 113 G HA2 -0.328 3.633 3.960 0.001 0.000 0.216 113 G HA3 -0.328 3.633 3.960 0.001 0.000 0.216 113 G C 0.416 175.373 174.900 0.094 0.000 0.999 113 G CA 0.274 45.412 45.100 0.064 0.000 0.686 113 G HN 0.605 nan 8.290 nan 0.000 0.515 114 Y N 0.561 120.863 120.300 0.003 0.000 2.243 114 Y HA 0.257 4.807 4.550 0.001 0.000 0.293 114 Y C 2.647 178.551 175.900 0.007 0.000 1.124 114 Y CA 2.034 60.137 58.100 0.006 0.000 1.159 114 Y CB -0.013 38.449 38.460 0.003 0.000 1.008 114 Y HN 0.462 nan 8.280 nan 0.000 0.527 115 A N -0.839 121.969 122.820 -0.020 0.000 2.239 115 A HA -0.021 4.299 4.320 0.001 0.000 0.209 115 A C 0.050 177.579 177.584 -0.092 0.000 1.171 115 A CA 1.221 53.206 52.037 -0.087 0.000 0.768 115 A CB -0.295 18.707 19.000 0.005 0.000 0.790 115 A HN 0.463 nan 8.150 nan 0.000 0.478 116 D N -0.801 119.551 120.400 -0.081 0.000 2.714 116 D HA 0.333 4.974 4.640 0.001 0.000 0.264 116 D C -0.114 176.156 176.300 -0.050 0.000 1.231 116 D CA -0.074 53.892 54.000 -0.056 0.000 0.802 116 D CB 0.782 41.568 40.800 -0.022 0.000 1.319 116 D HN 0.260 nan 8.370 nan 0.000 0.528 117 L N 0.748 121.923 121.223 -0.080 0.000 3.017 117 L HA 0.021 4.362 4.340 0.001 0.000 0.265 117 L C 0.449 177.321 176.870 0.002 0.000 1.128 117 L CA 0.057 54.874 54.840 -0.038 0.000 0.984 117 L CB 0.475 42.504 42.059 -0.051 0.000 1.464 117 L HN 0.160 nan 8.230 nan 0.000 0.556 118 E N -0.184 119.995 120.200 -0.034 0.000 2.325 118 E HA -0.348 4.003 4.350 0.001 0.000 0.232 118 E C 0.246 176.870 176.600 0.040 0.000 1.276 118 E CA 1.376 57.767 56.400 -0.016 0.000 0.717 118 E CB -1.829 27.868 29.700 -0.005 0.000 1.192 118 E HN 0.535 nan 8.360 nan 0.000 0.380 119 H N -0.454 118.577 119.070 -0.065 0.000 3.591 119 H HA 0.191 4.748 4.556 0.001 0.000 0.232 119 H C -0.826 174.487 175.328 -0.025 0.000 1.304 119 H CA -0.506 55.520 56.048 -0.036 0.000 1.112 119 H CB 0.207 29.957 29.762 -0.020 0.000 2.909 119 H HN 0.197 nan 8.280 nan 0.000 0.595 120 K N 1.598 122.008 120.400 0.018 0.000 2.339 120 K HA 0.097 4.418 4.320 0.001 0.000 0.286 120 K C 0.402 177.039 176.600 0.061 0.000 1.050 120 K CA -0.044 56.269 56.287 0.044 0.000 0.956 120 K CB 1.706 34.156 32.500 -0.083 0.000 0.990 120 K HN 0.290 nan 8.250 nan 0.000 0.475 121 E N 3.122 123.390 120.200 0.113 0.000 2.313 121 E HA 0.006 4.356 4.350 0.001 0.000 0.276 121 E C -0.884 175.755 176.600 0.064 0.000 1.031 121 E CA -0.521 55.922 56.400 0.071 0.000 0.857 121 E CB 0.775 30.519 29.700 0.074 0.000 1.040 121 E HN 0.593 nan 8.360 nan 0.000 0.408 122 D N 1.228 121.648 120.400 0.033 0.000 2.525 122 D HA 0.297 4.938 4.640 0.001 0.000 0.249 122 D C -0.674 175.650 176.300 0.040 0.000 1.072 122 D CA -0.678 53.343 54.000 0.035 0.000 1.067 122 D CB 1.133 41.943 40.800 0.017 0.000 1.282 122 D HN 0.302 nan 8.370 nan 0.000 0.587 123 c N 0.691 119.339 118.600 0.079 0.000 2.849 123 c HA 0.278 4.848 4.570 0.001 0.000 0.271 123 c C 1.824 176.070 174.090 0.260 0.000 1.519 123 c CA -0.480 55.945 56.329 0.160 0.000 1.783 123 c CB -1.017 41.586 42.510 0.155 0.000 2.869 123 c HN 0.535 nan 8.230 nan 0.000 0.527 124 V N 1.246 121.220 119.914 0.099 0.000 2.295 124 V HA -0.248 3.873 4.120 0.001 0.000 0.246 124 V C 2.561 178.662 176.094 0.012 0.000 1.049 124 V CA 2.467 64.773 62.300 0.010 0.000 1.024 124 V CB -0.462 31.221 31.823 -0.234 0.000 0.648 124 V HN 0.712 nan 8.190 nan 0.000 0.447 125 E N 0.185 120.388 120.200 0.006 0.000 2.038 125 E HA -0.291 4.060 4.350 0.001 0.000 0.195 125 E C 2.145 178.985 176.600 0.401 0.000 1.000 125 E CA 1.874 58.349 56.400 0.125 0.000 0.803 125 E CB -0.058 29.702 29.700 0.099 0.000 0.750 125 E HN 0.665 nan 8.360 nan 0.000 0.448 126 E N -0.114 120.273 120.200 0.311 0.000 2.110 126 E HA -0.151 4.199 4.350 0.001 0.000 0.193 126 E C 1.623 178.510 176.600 0.477 0.000 0.988 126 E CA 1.014 57.615 56.400 0.334 0.000 0.804 126 E CB -0.335 29.547 29.700 0.303 0.000 0.745 126 E HN 0.318 nan 8.360 nan 0.000 0.458 127 F N -0.004 120.155 119.950 0.349 0.000 2.134 127 F HA -0.159 4.369 4.527 0.001 0.000 0.299 127 F C 1.749 177.740 175.800 0.317 0.000 1.097 127 F CA 1.414 59.503 58.000 0.147 0.000 1.264 127 F CB -0.280 38.769 39.000 0.082 0.000 1.001 127 F HN 0.016 nan 8.300 nan 0.000 0.479 128 F N -0.594 119.473 119.950 0.195 0.000 2.171 128 F HA -0.259 4.269 4.527 0.001 0.000 0.300 128 F C 2.461 178.276 175.800 0.025 0.000 1.090 128 F CA 1.216 59.254 58.000 0.063 0.000 1.293 128 F CB -0.473 38.583 39.000 0.092 0.000 1.013 128 F HN 0.055 nan 8.300 nan 0.000 0.486 129 H N -0.346 118.865 119.070 0.235 0.000 2.353 129 H HA -0.170 4.387 4.556 0.001 0.000 0.300 129 H C 2.225 177.634 175.328 0.136 0.000 1.090 129 H CA 1.433 57.589 56.048 0.180 0.000 1.327 129 H CB -0.341 29.514 29.762 0.155 0.000 1.383 129 H HN 0.211 nan 8.280 nan 0.000 0.508 130 L N 0.093 121.417 121.223 0.169 0.000 1.976 130 L HA -0.259 4.081 4.340 0.001 0.000 0.209 130 L C 2.301 179.144 176.870 -0.045 0.000 1.071 130 L CA 1.663 56.528 54.840 0.042 0.000 0.746 130 L CB -0.233 41.758 42.059 -0.114 0.000 0.890 130 L HN 0.285 nan 8.230 nan 0.000 0.432 131 Q N -0.815 118.822 119.800 -0.272 0.000 2.135 131 Q HA -0.302 4.039 4.340 0.001 0.000 0.204 131 Q C 2.008 177.900 176.000 -0.179 0.000 0.981 131 Q CA 2.110 57.724 55.803 -0.315 0.000 0.856 131 Q CB -0.275 28.162 28.738 -0.503 0.000 0.902 131 Q HN 0.584 nan 8.270 nan 0.000 0.425 132 H N -1.313 117.663 119.070 -0.158 0.000 2.321 132 H HA -0.168 4.388 4.556 0.001 0.000 0.300 132 H C 1.649 176.923 175.328 -0.090 0.000 1.087 132 H CA 2.023 57.993 56.048 -0.131 0.000 1.319 132 H CB -0.525 29.173 29.762 -0.106 0.000 1.379 132 H HN 0.435 nan 8.280 nan 0.000 0.501 133 Y N 0.689 120.865 120.300 -0.206 0.000 2.128 133 Y HA -0.221 4.330 4.550 0.001 0.000 0.284 133 Y C 2.163 177.902 175.900 -0.268 0.000 1.154 133 Y CA 1.961 59.936 58.100 -0.209 0.000 1.149 133 Y CB -0.551 37.878 38.460 -0.052 0.000 0.976 133 Y HN 0.246 nan 8.280 nan 0.000 0.505 134 L N -0.248 120.769 121.223 -0.343 0.000 2.046 134 L HA -0.218 4.123 4.340 0.001 0.000 0.208 134 L C 2.209 178.824 176.870 -0.424 0.000 1.077 134 L CA 1.497 56.107 54.840 -0.383 0.000 0.747 134 L CB -0.699 41.279 42.059 -0.135 0.000 0.896 134 L HN 0.183 nan 8.230 nan 0.000 0.432 135 D N -0.259 119.922 120.400 -0.365 0.000 2.104 135 D HA -0.158 4.482 4.640 0.001 0.000 0.194 135 D C 2.165 178.223 176.300 -0.404 0.000 0.994 135 D CA 1.816 55.617 54.000 -0.331 0.000 0.830 135 D CB -0.251 40.376 40.800 -0.287 0.000 0.959 135 D HN 0.257 nan 8.370 nan 0.000 0.452 136 T N 0.290 114.524 114.554 -0.533 0.000 2.881 136 T HA -0.066 4.284 4.350 0.001 0.000 0.270 136 T C 1.834 176.230 174.700 -0.506 0.000 1.068 136 T CA 1.327 63.132 62.100 -0.492 0.000 1.131 136 T CB -0.018 68.535 68.868 -0.525 0.000 0.871 136 T HN 0.201 nan 8.240 nan 0.000 0.479 137 A N 1.414 123.802 122.820 -0.720 0.000 1.997 137 A HA 0.073 4.394 4.320 0.001 0.000 0.212 137 A C 2.542 179.709 177.584 -0.694 0.000 1.178 137 A CA 1.304 52.775 52.037 -0.943 0.000 0.698 137 A CB -0.598 17.306 19.000 -1.827 0.000 0.842 137 A HN 0.559 nan 8.150 nan 0.000 0.458 138 T N -2.819 111.445 114.554 -0.484 0.000 3.009 138 T HA 0.266 4.617 4.350 0.001 0.000 0.258 138 T C 1.953 176.568 174.700 -0.141 0.000 1.063 138 T CA 1.170 63.145 62.100 -0.207 0.000 1.139 138 T CB -0.305 68.497 68.868 -0.110 0.000 0.890 138 T HN 0.404 nan 8.240 nan 0.000 0.471 139 A N 3.195 125.897 122.820 -0.197 0.000 1.902 139 A HA 0.069 4.390 4.320 0.001 0.000 0.217 139 A C 0.666 178.143 177.584 -0.178 0.000 1.181 139 A CA 1.202 53.128 52.037 -0.184 0.000 0.623 139 A CB -1.592 17.282 19.000 -0.210 0.000 0.818 139 A HN 0.597 nan 8.150 nan 0.000 0.443 140 P HA 0.011 nan 4.420 nan 0.000 0.245 140 P C 0.953 178.218 177.300 -0.059 0.000 1.212 140 P CA 0.703 63.731 63.100 -0.119 0.000 0.774 140 P CB 0.119 31.751 31.700 -0.113 0.000 0.999 141 R N -1.469 119.014 120.500 -0.028 0.000 2.412 141 R HA 0.167 4.508 4.340 0.001 0.000 0.212 141 R C 1.986 178.338 176.300 0.088 0.000 0.878 141 R CA -0.225 55.895 56.100 0.034 0.000 1.022 141 R CB -0.514 29.821 30.300 0.059 0.000 1.265 141 R HN 0.008 nan 8.270 nan 0.000 0.620 142 L N 0.414 121.706 121.223 0.115 0.000 2.079 142 L HA -0.082 4.259 4.340 0.001 0.000 0.210 142 L C 1.364 178.419 176.870 0.307 0.000 1.081 142 L CA 1.886 56.849 54.840 0.205 0.000 0.752 142 L CB -0.286 41.922 42.059 0.249 0.000 0.896 142 L HN 0.026 nan 8.230 nan 0.000 0.433 143 F N -0.400 119.541 119.950 -0.016 0.000 2.615 143 F HA -0.014 4.513 4.527 0.001 0.000 0.297 143 F C 2.200 177.993 175.800 -0.011 0.000 1.124 143 F CA 0.392 58.383 58.000 -0.014 0.000 1.451 143 F CB -0.720 38.269 39.000 -0.017 0.000 1.103 143 F HN 0.178 nan 8.300 nan 0.000 0.569 144 D N -0.025 120.471 120.400 0.159 0.000 2.310 144 D HA -0.100 4.541 4.640 0.001 0.000 0.212 144 D C 1.891 178.214 176.300 0.039 0.000 0.965 144 D CA 0.778 54.824 54.000 0.077 0.000 0.879 144 D CB 0.131 40.965 40.800 0.058 0.000 0.921 144 D HN 0.149 nan 8.370 nan 0.000 0.510 145 K N -0.098 120.326 120.400 0.039 0.000 2.361 145 K HA 0.190 4.510 4.320 0.001 0.000 0.194 145 K C 0.983 177.565 176.600 -0.030 0.000 1.032 145 K CA -0.051 56.240 56.287 0.007 0.000 1.048 145 K CB 0.747 33.256 32.500 0.016 0.000 0.842 145 K HN 0.185 nan 8.250 nan 0.000 0.526 146 L N 1.066 122.248 121.223 -0.068 0.000 2.387 146 L HA 0.272 4.613 4.340 0.001 0.000 0.266 146 L C 0.455 177.252 176.870 -0.123 0.000 1.059 146 L CA -0.851 53.901 54.840 -0.147 0.000 0.801 146 L CB 0.826 42.682 42.059 -0.339 0.000 1.223 146 L HN -0.163 nan 8.230 nan 0.000 0.456 147 K N 0.000 120.326 120.400 -0.124 0.000 0.000 147 K HA 0.000 4.321 4.320 0.001 0.000 0.000 147 K CA 0.000 56.233 56.287 -0.089 0.000 0.000 147 K CB 0.000 32.461 32.500 -0.065 0.000 0.000 147 K HN 0.000 nan 8.250 nan 0.000 0.000