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 1kyo_1_Q DATA FIRST_RESID 74 DATA SEQUENCE DTDQLEDLRE 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 D HA 0.000 nan 4.640 nan 0.000 0.000 74 D C 0.000 176.301 176.300 0.002 0.000 0.000 74 D CA 0.000 53.999 54.000 -0.001 0.000 0.000 74 D CB 0.000 40.797 40.800 -0.005 0.000 0.000 75 T N 1.052 115.608 114.554 0.004 0.000 2.870 75 T HA 0.176 4.526 4.350 0.000 0.000 0.300 75 T C -0.148 174.557 174.700 0.009 0.000 0.989 75 T CA -0.029 62.076 62.100 0.009 0.000 1.139 75 T CB 0.280 69.154 68.868 0.011 0.000 0.920 75 T HN 0.314 nan 8.240 nan 0.000 0.537 76 D N 3.629 124.037 120.400 0.013 0.000 2.493 76 D HA 0.027 4.667 4.640 0.000 0.000 0.240 76 D C 1.160 177.473 176.300 0.021 0.000 1.142 76 D CA 0.319 54.328 54.000 0.015 0.000 0.872 76 D CB 0.905 41.716 40.800 0.019 0.000 1.173 76 D HN 0.555 nan 8.370 nan 0.000 0.467 77 Q N 2.253 122.064 119.800 0.019 0.000 2.170 77 Q HA -0.048 4.292 4.340 0.000 0.000 0.203 77 Q C 1.547 177.576 176.000 0.049 0.000 0.976 77 Q CA 0.735 56.555 55.803 0.029 0.000 0.858 77 Q CB -0.155 28.596 28.738 0.022 0.000 0.907 77 Q HN 0.580 nan 8.270 nan 0.000 0.433 78 L N 0.193 121.446 121.223 0.049 0.000 2.179 78 L HA -0.056 4.284 4.340 0.000 0.000 0.208 78 L C 1.799 178.704 176.870 0.058 0.000 1.096 78 L CA 1.605 56.480 54.840 0.058 0.000 0.779 78 L CB -0.133 41.958 42.059 0.053 0.000 0.922 78 L HN 0.062 nan 8.230 nan 0.000 0.443 79 E N -0.235 119.996 120.200 0.051 0.000 2.046 79 E HA -0.221 4.129 4.350 0.000 0.000 0.190 79 E C 1.820 178.458 176.600 0.064 0.000 0.982 79 E CA 1.331 57.763 56.400 0.054 0.000 0.800 79 E CB -0.144 29.582 29.700 0.044 0.000 0.756 79 E HN 0.550 nan 8.360 nan 0.000 0.449 80 D N 0.150 120.584 120.400 0.058 0.000 2.133 80 D HA -0.134 4.507 4.640 0.000 0.000 0.195 80 D C 2.034 178.391 176.300 0.096 0.000 0.997 80 D CA 0.851 54.886 54.000 0.059 0.000 0.840 80 D CB 0.041 40.863 40.800 0.038 0.000 0.947 80 D HN 0.054 nan 8.370 nan 0.000 0.452 81 L N -0.272 121.024 121.223 0.121 0.000 2.131 81 L HA 0.030 4.370 4.340 0.000 0.000 0.206 81 L C 2.448 179.472 176.870 0.257 0.000 1.087 81 L CA 0.626 55.596 54.840 0.215 0.000 0.767 81 L CB -0.098 42.084 42.059 0.204 0.000 0.917 81 L HN -0.038 nan 8.230 nan 0.000 0.441 82 R N -0.535 120.056 120.500 0.151 0.000 2.115 82 R HA -0.178 4.162 4.340 0.000 0.000 0.230 82 R C 2.062 178.438 176.300 0.127 0.000 1.111 82 R CA 1.013 57.186 56.100 0.120 0.000 0.976 82 R CB -0.051 30.288 30.300 0.064 0.000 0.870 82 R HN 0.206 nan 8.270 nan 0.000 0.445 83 E N -0.057 120.210 120.200 0.113 0.000 2.046 83 E HA -0.173 4.177 4.350 0.000 0.000 0.190 83 E C 1.735 178.380 176.600 0.076 0.000 0.982 83 E CA 1.351 57.803 56.400 0.088 0.000 0.800 83 E CB -0.196 29.548 29.700 0.073 0.000 0.756 83 E HN 0.339 nan 8.360 nan 0.000 0.449 84 H N -1.122 117.937 119.070 -0.018 0.000 2.387 84 H HA -0.074 4.482 4.556 0.000 0.000 0.299 84 H C 1.399 176.591 175.328 -0.227 0.000 1.099 84 H CA 1.862 57.820 56.048 -0.150 0.000 1.315 84 H CB -0.381 29.235 29.762 -0.243 0.000 1.380 84 H HN 0.212 nan 8.280 nan 0.000 0.513 85 F N -0.125 119.729 119.950 -0.159 0.000 2.743 85 F HA 0.172 4.699 4.527 0.000 0.000 0.297 85 F C 2.290 178.090 175.800 -0.000 0.000 1.131 85 F CA 0.233 58.135 58.000 -0.164 0.000 1.426 85 F CB 0.203 39.118 39.000 -0.140 0.000 1.116 85 F HN 0.061 nan 8.300 nan 0.000 0.583 86 K N -0.042 120.439 120.400 0.136 0.000 2.296 86 K HA -0.003 4.317 4.320 0.000 0.000 0.200 86 K C 0.521 177.160 176.600 0.064 0.000 1.048 86 K CA 0.608 56.970 56.287 0.124 0.000 0.966 86 K CB 0.054 32.608 32.500 0.090 0.000 0.754 86 K HN 0.073 nan 8.250 nan 0.000 0.466 87 N N 1.614 120.309 118.700 -0.008 0.000 2.714 87 N HA 0.010 4.751 4.740 0.000 0.000 0.298 87 N C -0.656 174.804 175.510 -0.084 0.000 1.298 87 N CA 0.190 53.216 53.050 -0.040 0.000 1.007 87 N CB 1.007 39.471 38.487 -0.038 0.000 1.318 87 N HN 0.218 nan 8.380 nan 0.000 0.516 88 T N -3.606 110.922 114.554 -0.044 0.000 2.926 88 T HA 0.339 4.690 4.350 0.000 0.000 0.289 88 T C 1.202 175.887 174.700 -0.025 0.000 1.054 88 T CA -0.560 61.516 62.100 -0.040 0.000 1.015 88 T CB 2.373 71.259 68.868 0.029 0.000 1.167 88 T HN -0.227 nan 8.240 nan 0.000 0.526 89 E N 0.818 121.001 120.200 -0.029 0.000 2.033 89 E HA -0.181 4.169 4.350 0.000 0.000 0.199 89 E C 1.875 178.417 176.600 -0.097 0.000 1.011 89 E CA 1.935 58.306 56.400 -0.049 0.000 0.815 89 E CB -0.325 29.354 29.700 -0.035 0.000 0.755 89 E HN 0.810 nan 8.360 nan 0.000 0.451 90 E N -0.524 119.581 120.200 -0.158 0.000 2.110 90 E HA -0.108 4.242 4.350 0.000 0.000 0.193 90 E C 2.037 178.392 176.600 -0.407 0.000 0.988 90 E CA 1.131 57.316 56.400 -0.359 0.000 0.804 90 E CB -0.543 28.753 29.700 -0.672 0.000 0.745 90 E HN 0.364 nan 8.360 nan 0.000 0.458 91 G N 1.076 109.732 108.800 -0.239 0.000 2.459 91 G HA2 -0.320 3.640 3.960 0.000 0.000 0.217 91 G HA3 -0.320 3.640 3.960 0.000 0.000 0.217 91 G C 1.475 176.366 174.900 -0.015 0.000 1.183 91 G CA 0.892 45.984 45.100 -0.014 0.000 0.776 91 G HN 0.147 nan 8.290 nan 0.000 0.552 92 K N 0.329 120.712 120.400 -0.029 0.000 2.155 92 K HA 0.159 4.479 4.320 0.000 0.000 0.203 92 K C 2.899 179.473 176.600 -0.043 0.000 1.052 92 K CA 0.727 57.001 56.287 -0.021 0.000 0.948 92 K CB -0.109 32.371 32.500 -0.034 0.000 0.728 92 K HN 0.277 nan 8.250 nan 0.000 0.448 93 A N 0.903 123.668 122.820 -0.091 0.000 1.873 93 A HA -0.140 4.180 4.320 0.000 0.000 0.215 93 A C 1.919 179.379 177.584 -0.207 0.000 1.186 93 A CA 1.148 53.090 52.037 -0.157 0.000 0.616 93 A CB -0.427 18.505 19.000 -0.113 0.000 0.823 93 A HN 0.098 nan 8.150 nan 0.000 0.442 94 L N 0.140 121.321 121.223 -0.071 0.000 2.046 94 L HA -0.146 4.194 4.340 0.000 0.000 0.208 94 L C 2.806 179.744 176.870 0.113 0.000 1.077 94 L CA 2.124 56.995 54.840 0.051 0.000 0.747 94 L CB -0.908 41.160 42.059 0.016 0.000 0.896 94 L HN 0.447 nan 8.230 nan 0.000 0.432 95 V N -3.257 116.716 119.914 0.097 0.000 2.667 95 V HA -0.245 3.876 4.120 0.000 0.000 0.252 95 V C 2.451 178.652 176.094 0.179 0.000 1.065 95 V CA 1.692 64.101 62.300 0.183 0.000 1.083 95 V CB -1.026 30.888 31.823 0.152 0.000 0.692 95 V HN 0.606 nan 8.190 nan 0.000 0.468 96 H N -0.162 118.888 119.070 -0.034 0.000 2.299 96 H HA -0.186 4.370 4.556 0.000 0.000 0.302 96 H C 2.427 177.737 175.328 -0.031 0.000 1.078 96 H CA 2.130 58.126 56.048 -0.087 0.000 1.323 96 H CB -0.156 29.481 29.762 -0.209 0.000 1.381 96 H HN 0.528 nan 8.280 nan 0.000 0.498 97 H N -0.602 118.389 119.070 -0.131 0.000 2.387 97 H HA -0.167 4.389 4.556 0.000 0.000 0.299 97 H C 2.140 177.438 175.328 -0.050 0.000 1.099 97 H CA 1.457 57.411 56.048 -0.157 0.000 1.315 97 H CB -0.790 28.971 29.762 -0.003 0.000 1.380 97 H HN 0.504 nan 8.280 nan 0.000 0.513 98 Y N 1.806 122.158 120.300 0.087 0.000 2.163 98 Y HA -0.140 4.410 4.550 0.000 0.000 0.288 98 Y C 2.243 178.177 175.900 0.057 0.000 1.136 98 Y CA 1.538 59.693 58.100 0.093 0.000 1.147 98 Y CB -0.220 38.314 38.460 0.123 0.000 0.987 98 Y HN 0.111 nan 8.280 nan 0.000 0.509 99 E N -0.078 119.960 120.200 -0.270 0.000 2.204 99 E HA -0.218 4.133 4.350 0.000 0.000 0.194 99 E C 2.035 178.501 176.600 -0.225 0.000 0.989 99 E CA 1.108 57.336 56.400 -0.287 0.000 0.824 99 E CB -0.099 29.576 29.700 -0.041 0.000 0.756 99 E HN 0.618 nan 8.360 nan 0.000 0.477 100 E N -0.189 119.881 120.200 -0.216 0.000 2.274 100 E HA -0.155 4.195 4.350 0.000 0.000 0.194 100 E C 1.870 178.385 176.600 -0.142 0.000 0.996 100 E CA 0.603 56.899 56.400 -0.174 0.000 0.840 100 E CB 0.057 29.603 29.700 -0.255 0.000 0.772 100 E HN 0.255 nan 8.360 nan 0.000 0.491 101 c N -0.287 118.207 118.600 -0.176 0.000 2.544 101 c HA 0.216 4.787 4.570 0.000 0.000 0.280 101 c C 2.842 176.829 174.090 -0.171 0.000 1.295 101 c CA 1.023 57.270 56.329 -0.137 0.000 1.702 101 c CB -0.882 41.577 42.510 -0.085 0.000 2.090 101 c HN 0.565 nan 8.230 nan 0.000 0.493 102 A N 0.202 122.837 122.820 -0.308 0.000 1.917 102 A HA -0.274 4.046 4.320 0.000 0.000 0.219 102 A C 2.182 179.677 177.584 -0.148 0.000 1.182 102 A CA 2.189 54.077 52.037 -0.248 0.000 0.633 102 A CB -0.994 17.786 19.000 -0.366 0.000 0.819 102 A HN 0.827 nan 8.150 nan 0.000 0.448 103 E N -0.549 119.567 120.200 -0.140 0.000 2.150 103 E HA -0.221 4.129 4.350 0.000 0.000 0.193 103 E C 2.220 178.773 176.600 -0.077 0.000 0.985 103 E CA 1.132 57.478 56.400 -0.090 0.000 0.814 103 E CB -0.110 29.547 29.700 -0.071 0.000 0.752 103 E HN 0.643 nan 8.360 nan 0.000 0.466 104 R N -0.036 120.417 120.500 -0.079 0.000 2.119 104 R HA -0.061 4.279 4.340 0.000 0.000 0.222 104 R C 2.048 178.306 176.300 -0.069 0.000 1.088 104 R CA 1.053 57.117 56.100 -0.061 0.000 0.984 104 R CB 0.148 30.419 30.300 -0.048 0.000 0.884 104 R HN 0.075 nan 8.270 nan 0.000 0.447 105 V N 1.377 121.242 119.914 -0.081 0.000 2.407 105 V HA -0.161 3.959 4.120 0.000 0.000 0.245 105 V C 2.369 178.364 176.094 -0.166 0.000 1.041 105 V CA 1.871 64.112 62.300 -0.098 0.000 1.040 105 V CB -0.585 31.201 31.823 -0.060 0.000 0.671 105 V HN 0.372 nan 8.190 nan 0.000 0.455 106 K N 0.489 120.811 120.400 -0.130 0.000 2.127 106 K HA -0.233 4.088 4.320 0.000 0.000 0.208 106 K C 2.045 178.552 176.600 -0.155 0.000 1.047 106 K CA 2.020 58.227 56.287 -0.133 0.000 0.927 106 K CB -0.318 32.129 32.500 -0.088 0.000 0.716 106 K HN 0.454 nan 8.250 nan 0.000 0.450 107 I N 1.006 121.499 120.570 -0.128 0.000 2.113 107 I HA -0.318 3.852 4.170 0.000 0.000 0.238 107 I C 2.613 178.635 176.117 -0.159 0.000 1.070 107 I CA 1.517 62.750 61.300 -0.111 0.000 1.332 107 I CB -0.443 37.515 38.000 -0.071 0.000 1.044 107 I HN 0.327 nan 8.210 nan 0.000 0.402 108 Q N 0.447 120.128 119.800 -0.198 0.000 2.173 108 Q HA -0.309 4.031 4.340 0.000 0.000 0.208 108 Q C 2.198 177.854 176.000 -0.573 0.000 0.989 108 Q CA 1.746 57.393 55.803 -0.259 0.000 0.872 108 Q CB -0.264 28.350 28.738 -0.207 0.000 0.909 108 Q HN 0.612 nan 8.270 nan 0.000 0.420 109 Q N 0.020 119.334 119.800 -0.809 0.000 2.226 109 Q HA -0.192 4.149 4.340 0.000 0.000 0.204 109 Q C 1.856 177.688 176.000 -0.280 0.000 0.975 109 Q CA 1.108 56.407 55.803 -0.839 0.000 0.866 109 Q CB 0.035 28.444 28.738 -0.549 0.000 0.915 109 Q HN 0.500 nan 8.270 nan 0.000 0.440 110 Q N 0.053 119.742 119.800 -0.183 0.000 2.134 110 Q HA 0.003 4.343 4.340 0.000 0.000 0.195 110 Q C 0.381 176.361 176.000 -0.034 0.000 0.958 110 Q CA 0.078 55.836 55.803 -0.076 0.000 0.840 110 Q CB 0.273 28.973 28.738 -0.065 0.000 0.918 110 Q HN 0.319 nan 8.270 nan 0.000 0.467 111 Q N 2.397 122.172 119.800 -0.041 0.000 2.410 111 Q HA -0.067 4.273 4.340 0.000 0.000 0.329 111 Q C -2.078 173.947 176.000 0.042 0.000 1.211 111 Q CA -0.223 55.581 55.803 0.003 0.000 1.015 111 Q CB -0.579 28.163 28.738 0.008 0.000 1.276 111 Q HN 0.194 nan 8.270 nan 0.000 0.436 112 P HA -0.074 nan 4.420 nan 0.000 0.256 112 P C 0.134 177.471 177.300 0.062 0.000 1.189 112 P CA 0.948 64.073 63.100 0.042 0.000 0.808 112 P CB -0.401 31.316 31.700 0.027 0.000 0.793 113 G N 3.162 112.003 108.800 0.069 0.000 2.392 113 G HA2 -0.312 3.648 3.960 0.000 0.000 0.290 113 G HA3 -0.312 3.648 3.960 0.000 0.000 0.290 113 G C 0.204 175.171 174.900 0.111 0.000 1.032 113 G CA 0.179 45.321 45.100 0.070 0.000 1.269 113 G HN 0.622 nan 8.290 nan 0.000 0.511 114 Y N 0.397 120.699 120.300 0.003 0.000 2.365 114 Y HA 0.217 4.767 4.550 0.000 0.000 0.293 114 Y C 2.643 178.546 175.900 0.007 0.000 1.119 114 Y CA 1.696 59.800 58.100 0.006 0.000 1.203 114 Y CB 0.014 38.477 38.460 0.005 0.000 1.026 114 Y HN 0.626 nan 8.280 nan 0.000 0.549 115 A N -0.262 122.558 122.820 0.001 0.000 2.024 115 A HA -0.171 4.149 4.320 0.000 0.000 0.220 115 A C 0.111 177.630 177.584 -0.110 0.000 1.164 115 A CA 1.797 53.790 52.037 -0.074 0.000 0.643 115 A CB -0.543 18.457 19.000 -0.000 0.000 0.806 115 A HN 0.495 nan 8.150 nan 0.000 0.451 116 D N -1.820 118.533 120.400 -0.079 0.000 2.446 116 D HA 0.524 5.164 4.640 0.000 0.000 0.251 116 D C -0.118 176.140 176.300 -0.070 0.000 1.137 116 D CA -0.216 53.744 54.000 -0.067 0.000 0.890 116 D CB 1.544 42.325 40.800 -0.032 0.000 1.071 116 D HN 0.053 nan 8.370 nan 0.000 0.528 117 L N 2.194 123.359 121.223 -0.097 0.000 3.610 117 L HA 0.105 4.445 4.340 0.000 0.000 0.362 117 L C -0.356 176.495 176.870 -0.032 0.000 1.003 117 L CA 0.221 55.023 54.840 -0.063 0.000 1.443 117 L CB -0.105 41.916 42.059 -0.064 0.000 2.184 117 L HN 0.366 nan 8.230 nan 0.000 0.613 118 E N -0.729 119.442 120.200 -0.049 0.000 2.294 118 E HA -0.334 4.016 4.350 0.000 0.000 0.228 118 E C 0.537 177.204 176.600 0.111 0.000 1.253 118 E CA 1.912 58.311 56.400 -0.002 0.000 0.716 118 E CB -2.404 27.293 29.700 -0.006 0.000 1.184 118 E HN 0.777 nan 8.360 nan 0.000 0.374 119 H N -0.883 118.147 119.070 -0.066 0.000 3.943 119 H HA 0.138 4.695 4.556 0.000 0.000 0.265 119 H C -0.277 175.041 175.328 -0.018 0.000 1.133 119 H CA -0.377 55.652 56.048 -0.032 0.000 1.188 119 H CB 0.535 30.289 29.762 -0.013 0.000 1.486 119 H HN 0.105 nan 8.280 nan 0.000 0.795 120 K N 2.772 123.184 120.400 0.019 0.000 2.427 120 K HA -0.167 4.153 4.320 0.000 0.000 0.262 120 K C 0.285 176.904 176.600 0.032 0.000 1.094 120 K CA 0.838 57.141 56.287 0.027 0.000 1.184 120 K CB 0.468 32.891 32.500 -0.128 0.000 0.796 120 K HN 0.366 nan 8.250 nan 0.000 0.491 121 E N 3.459 123.706 120.200 0.078 0.000 2.301 121 E HA 0.007 4.358 4.350 0.000 0.000 0.275 121 E C -0.568 176.057 176.600 0.041 0.000 1.030 121 E CA -0.662 55.750 56.400 0.020 0.000 0.852 121 E CB 0.757 30.465 29.700 0.012 0.000 1.060 121 E HN 0.555 nan 8.360 nan 0.000 0.401 122 D N 2.393 122.796 120.400 0.005 0.000 2.419 122 D HA 0.206 4.847 4.640 0.000 0.000 0.234 122 D C -0.385 175.923 176.300 0.013 0.000 1.014 122 D CA -0.692 53.314 54.000 0.010 0.000 0.919 122 D CB 1.383 42.172 40.800 -0.019 0.000 1.366 122 D HN 0.362 nan 8.370 nan 0.000 0.490 123 c N 1.394 120.029 118.600 0.058 0.000 2.563 123 c HA 0.176 4.746 4.570 0.000 0.000 0.307 123 c C 2.174 176.365 174.090 0.167 0.000 1.371 123 c CA -0.432 55.980 56.329 0.139 0.000 1.772 123 c CB -1.418 41.228 42.510 0.227 0.000 2.283 123 c HN 0.484 nan 8.230 nan 0.000 0.570 124 V N 1.157 121.069 119.914 -0.003 0.000 2.295 124 V HA -0.239 3.881 4.120 0.000 0.000 0.246 124 V C 2.559 178.518 176.094 -0.226 0.000 1.049 124 V CA 2.330 64.549 62.300 -0.135 0.000 1.024 124 V CB -0.593 31.026 31.823 -0.339 0.000 0.648 124 V HN 0.676 nan 8.190 nan 0.000 0.447 125 E N 0.411 120.463 120.200 -0.247 0.000 2.070 125 E HA -0.308 4.042 4.350 0.000 0.000 0.197 125 E C 2.100 178.475 176.600 -0.376 0.000 1.004 125 E CA 2.077 58.287 56.400 -0.318 0.000 0.805 125 E CB -0.071 29.515 29.700 -0.190 0.000 0.744 125 E HN 0.701 nan 8.360 nan 0.000 0.451 126 E N -0.396 119.761 120.200 -0.071 0.000 2.152 126 E HA -0.114 4.236 4.350 0.000 0.000 0.192 126 E C 1.594 178.288 176.600 0.156 0.000 0.983 126 E CA 0.889 57.355 56.400 0.110 0.000 0.818 126 E CB -0.274 29.607 29.700 0.302 0.000 0.758 126 E HN 0.343 nan 8.360 nan 0.000 0.467 127 F N -0.188 119.774 119.950 0.020 0.000 2.234 127 F HA -0.068 4.459 4.527 0.001 0.000 0.299 127 F C 1.562 177.431 175.800 0.116 0.000 1.087 127 F CA 1.180 59.100 58.000 -0.134 0.000 1.340 127 F CB -0.074 38.829 39.000 -0.162 0.000 1.031 127 F HN -0.007 nan 8.300 nan 0.000 0.500 128 F N -0.579 119.327 119.950 -0.072 0.000 2.146 128 F HA -0.236 4.291 4.527 0.000 0.000 0.298 128 F C 2.605 178.374 175.800 -0.051 0.000 1.096 128 F CA 0.811 58.757 58.000 -0.092 0.000 1.275 128 F CB -0.419 38.527 39.000 -0.090 0.000 1.008 128 F HN 0.011 nan 8.300 nan 0.000 0.480 129 H N 0.015 119.207 119.070 0.204 0.000 2.387 129 H HA -0.166 4.390 4.556 0.001 0.000 0.299 129 H C 2.318 177.715 175.328 0.116 0.000 1.090 129 H CA 1.131 57.273 56.048 0.157 0.000 1.332 129 H CB -0.812 29.032 29.762 0.136 0.000 1.386 129 H HN 0.304 nan 8.280 nan 0.000 0.516 130 L N 0.332 121.627 121.223 0.119 0.000 1.973 130 L HA -0.230 4.110 4.340 0.000 0.000 0.208 130 L C 2.545 179.371 176.870 -0.073 0.000 1.073 130 L CA 1.583 56.426 54.840 0.006 0.000 0.746 130 L CB -0.186 41.762 42.059 -0.186 0.000 0.891 130 L HN 0.193 nan 8.230 nan 0.000 0.433 131 Q N -0.437 119.165 119.800 -0.331 0.000 2.077 131 Q HA -0.331 4.009 4.340 0.000 0.000 0.206 131 Q C 2.074 177.983 176.000 -0.152 0.000 0.989 131 Q CA 2.436 58.035 55.803 -0.340 0.000 0.853 131 Q CB -0.473 27.955 28.738 -0.516 0.000 0.907 131 Q HN 0.631 nan 8.270 nan 0.000 0.418 132 H N -1.026 117.955 119.070 -0.148 0.000 2.290 132 H HA -0.205 4.351 4.556 0.000 0.000 0.298 132 H C 1.736 177.024 175.328 -0.068 0.000 1.087 132 H CA 2.229 58.221 56.048 -0.094 0.000 1.291 132 H CB -0.800 28.959 29.762 -0.005 0.000 1.369 132 H HN 0.468 nan 8.280 nan 0.000 0.492 133 Y N 0.848 121.050 120.300 -0.164 0.000 2.114 133 Y HA -0.259 4.291 4.550 -0.000 0.000 0.282 133 Y C 2.257 177.994 175.900 -0.270 0.000 1.165 133 Y CA 2.160 60.129 58.100 -0.218 0.000 1.148 133 Y CB -0.736 37.676 38.460 -0.079 0.000 0.972 133 Y HN 0.275 nan 8.280 nan 0.000 0.504 134 L N -0.185 120.730 121.223 -0.513 0.000 2.131 134 L HA -0.204 4.137 4.340 0.000 0.000 0.210 134 L C 2.138 178.709 176.870 -0.499 0.000 1.092 134 L CA 1.387 55.891 54.840 -0.559 0.000 0.759 134 L CB -0.679 41.243 42.059 -0.228 0.000 0.903 134 L HN 0.197 nan 8.230 nan 0.000 0.435 135 D N -0.178 119.985 120.400 -0.395 0.000 2.097 135 D HA -0.144 4.496 4.640 0.000 0.000 0.195 135 D C 2.220 178.283 176.300 -0.395 0.000 0.989 135 D CA 1.850 55.655 54.000 -0.324 0.000 0.827 135 D CB -0.296 40.354 40.800 -0.249 0.000 0.966 135 D HN 0.252 nan 8.370 nan 0.000 0.456 136 T N 0.673 114.922 114.554 -0.510 0.000 2.759 136 T HA -0.143 4.208 4.350 0.000 0.000 0.269 136 T C 1.977 176.386 174.700 -0.486 0.000 1.042 136 T CA 1.598 63.420 62.100 -0.464 0.000 1.140 136 T CB -0.245 68.333 68.868 -0.483 0.000 0.864 136 T HN 0.199 nan 8.240 nan 0.000 0.455 137 A N 1.820 124.204 122.820 -0.726 0.000 1.874 137 A HA -0.044 4.276 4.320 0.000 0.000 0.214 137 A C 2.676 179.824 177.584 -0.726 0.000 1.189 137 A CA 1.914 53.369 52.037 -0.971 0.000 0.615 137 A CB -1.103 16.810 19.000 -1.812 0.000 0.830 137 A HN 0.617 nan 8.150 nan 0.000 0.443 138 T N -2.206 112.031 114.554 -0.528 0.000 2.770 138 T HA 0.145 4.495 4.350 0.000 0.000 0.258 138 T C 2.078 176.680 174.700 -0.164 0.000 1.039 138 T CA 1.630 63.584 62.100 -0.244 0.000 1.143 138 T CB -0.913 67.869 68.868 -0.143 0.000 0.866 138 T HN 0.667 nan 8.240 nan 0.000 0.428 139 A N 3.625 126.327 122.820 -0.196 0.000 1.923 139 A HA -0.139 4.182 4.320 0.000 0.000 0.222 139 A C 0.864 178.339 177.584 -0.182 0.000 1.258 139 A CA 2.163 54.088 52.037 -0.187 0.000 0.670 139 A CB -1.965 16.912 19.000 -0.204 0.000 0.834 139 A HN 0.671 nan 8.150 nan 0.000 0.470 140 P HA -0.018 nan 4.420 nan 0.000 0.241 140 P C 0.990 178.255 177.300 -0.058 0.000 1.191 140 P CA 0.718 63.747 63.100 -0.118 0.000 0.771 140 P CB 0.089 31.725 31.700 -0.107 0.000 0.929 141 R N -0.900 119.578 120.500 -0.036 0.000 2.102 141 R HA 0.113 4.453 4.340 0.000 0.000 0.208 141 R C 2.276 178.623 176.300 0.079 0.000 1.131 141 R CA -0.082 56.036 56.100 0.029 0.000 1.054 141 R CB -1.277 29.057 30.300 0.057 0.000 0.954 141 R HN -0.002 nan 8.270 nan 0.000 0.465 142 L N 1.232 122.510 121.223 0.092 0.000 2.077 142 L HA -0.267 4.073 4.340 0.000 0.000 0.231 142 L C 1.849 178.893 176.870 0.290 0.000 1.100 142 L CA 1.996 56.944 54.840 0.180 0.000 0.819 142 L CB -0.674 41.511 42.059 0.210 0.000 0.913 142 L HN 0.063 nan 8.230 nan 0.000 0.446 143 F N 0.059 120.001 119.950 -0.012 0.000 2.373 143 F HA -0.177 4.350 4.527 0.001 0.000 0.300 143 F C 2.389 178.185 175.800 -0.007 0.000 1.080 143 F CA 1.164 59.158 58.000 -0.010 0.000 1.417 143 F CB -1.045 37.947 39.000 -0.013 0.000 1.070 143 F HN 0.313 nan 8.300 nan 0.000 0.546 144 D N -0.097 120.397 120.400 0.158 0.000 2.224 144 D HA -0.091 4.549 4.640 0.000 0.000 0.205 144 D C 1.971 178.295 176.300 0.041 0.000 0.965 144 D CA 0.730 54.777 54.000 0.079 0.000 0.852 144 D CB 0.110 40.946 40.800 0.061 0.000 0.947 144 D HN 0.214 nan 8.370 nan 0.000 0.494 145 K N 0.146 120.572 120.400 0.043 0.000 2.361 145 K HA 0.127 4.447 4.320 0.000 0.000 0.196 145 K C 1.194 177.782 176.600 -0.020 0.000 1.039 145 K CA 0.017 56.312 56.287 0.014 0.000 1.001 145 K CB 0.372 32.888 32.500 0.025 0.000 0.795 145 K HN 0.190 nan 8.250 nan 0.000 0.495 146 L N 1.085 122.276 121.223 -0.053 0.000 2.416 146 L HA 0.240 4.580 4.340 0.000 0.000 0.262 146 L C 0.513 177.311 176.870 -0.120 0.000 1.093 146 L CA -0.807 53.955 54.840 -0.129 0.000 0.801 146 L CB 0.623 42.507 42.059 -0.292 0.000 1.191 146 L HN -0.153 nan 8.230 nan 0.000 0.459 147 K N 0.000 120.326 120.400 -0.124 0.000 0.000 147 K HA 0.000 4.320 4.320 0.000 0.000 0.000 147 K CA 0.000 56.232 56.287 -0.092 0.000 0.000 147 K CB 0.000 32.461 32.500 -0.066 0.000 0.000 147 K HN 0.000 nan 8.250 nan 0.000 0.000