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 3n24_1_A DATA FIRST_RESID 43 DATA SEQUENCE EQRXSHHYAT IEVSQQLRQL LGDQLVILLR ETPDGQALER SQNDFRRVLE DATA SEQUENCE QGRANTVDSA EQAALDGVRD AYLQLQAHTP ALXXXXXXXN DGFSEAFNGL DATA SEQUENCE RLRLQDLQQL ALAGIS 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 43 E HA 0.000 nan 4.350 nan 0.000 0.291 43 E C 0.000 176.564 176.600 -0.060 0.000 1.382 43 E CA 0.000 56.391 56.400 -0.015 0.000 0.976 43 E CB 0.000 29.690 29.700 -0.016 0.000 0.812 44 Q N 0.792 120.523 119.800 -0.116 0.000 2.119 44 Q HA 0.040 4.446 4.340 0.110 0.000 0.201 44 Q C 1.237 176.888 176.000 -0.581 0.000 0.972 44 Q CA 0.861 56.507 55.803 -0.263 0.000 0.847 44 Q CB 0.185 28.815 28.738 -0.179 0.000 0.903 44 Q HN -0.088 nan 8.270 nan 0.000 0.433 48 H N 0.415 119.473 119.070 -0.019 0.000 2.363 48 H HA 0.102 4.723 4.556 0.109 0.000 0.301 48 H C 2.000 177.277 175.328 -0.087 0.000 1.074 48 H CA 1.381 57.371 56.048 -0.097 0.000 1.354 48 H CB -0.183 29.454 29.762 -0.208 0.000 1.397 48 H HN 0.404 nan 8.280 nan 0.000 0.516 49 H N -0.032 119.108 119.070 0.118 0.000 2.352 49 H HA -0.152 4.469 4.556 0.108 0.000 0.299 49 H C 1.832 177.148 175.328 -0.020 0.000 1.097 49 H CA 1.314 57.364 56.048 0.004 0.000 1.311 49 H CB -0.429 29.278 29.762 -0.092 0.000 1.377 49 H HN 0.417 nan 8.280 nan 0.000 0.504 50 Y N 0.694 121.078 120.300 0.140 0.000 2.242 50 Y HA -0.097 4.517 4.550 0.108 0.000 0.291 50 Y C 2.755 178.686 175.900 0.051 0.000 1.137 50 Y CA 0.972 59.117 58.100 0.076 0.000 1.181 50 Y CB -0.339 38.150 38.460 0.049 0.000 0.989 50 Y HN 0.189 nan 8.280 nan 0.000 0.527 51 A N -1.176 121.769 122.820 0.208 0.000 1.969 51 A HA -0.157 4.229 4.320 0.110 0.000 0.218 51 A C 2.262 179.889 177.584 0.072 0.000 1.169 51 A CA 2.100 54.206 52.037 0.115 0.000 0.635 51 A CB -1.007 18.044 19.000 0.085 0.000 0.810 51 A HN 0.377 nan 8.150 nan 0.000 0.445 52 T N 0.010 114.608 114.554 0.074 0.000 2.904 52 T HA 0.016 4.432 4.350 0.110 0.000 0.267 52 T C 1.719 176.441 174.700 0.035 0.000 1.059 52 T CA 1.197 63.323 62.100 0.043 0.000 1.137 52 T CB -0.315 68.587 68.868 0.056 0.000 0.879 52 T HN 0.431 nan 8.240 nan 0.000 0.467 53 I N 0.795 121.395 120.570 0.050 0.000 2.202 53 I HA -0.127 4.109 4.170 0.110 0.000 0.242 53 I C 2.572 178.714 176.117 0.042 0.000 1.091 53 I CA 1.281 62.602 61.300 0.036 0.000 1.368 53 I CB -0.257 37.762 38.000 0.032 0.000 1.058 53 I HN 0.248 nan 8.210 nan 0.000 0.410 54 E N 0.282 120.521 120.200 0.065 0.000 2.070 54 E HA -0.222 4.195 4.350 0.110 0.000 0.197 54 E C 2.294 178.891 176.600 -0.005 0.000 1.004 54 E CA 1.683 58.106 56.400 0.037 0.000 0.805 54 E CB -0.091 29.635 29.700 0.044 0.000 0.744 54 E HN 0.244 nan 8.360 nan 0.000 0.451 55 V N 1.159 121.064 119.914 -0.015 0.000 2.287 55 V HA -0.313 3.873 4.120 0.110 0.000 0.248 55 V C 2.485 178.533 176.094 -0.076 0.000 1.053 55 V CA 2.102 64.367 62.300 -0.059 0.000 1.027 55 V CB -0.736 31.052 31.823 -0.057 0.000 0.646 55 V HN 0.424 nan 8.190 nan 0.000 0.447 56 S N -0.877 114.799 115.700 -0.039 0.000 2.382 56 S HA -0.262 4.274 4.470 0.110 0.000 0.228 56 S C 1.904 176.489 174.600 -0.024 0.000 1.027 56 S CA 1.236 59.418 58.200 -0.030 0.000 0.991 56 S CB -0.408 62.791 63.200 -0.001 0.000 0.823 56 S HN 0.586 nan 8.310 nan 0.000 0.469 57 Q N 1.282 121.072 119.800 -0.016 0.000 2.046 57 Q HA -0.069 4.337 4.340 0.110 0.000 0.200 57 Q C 2.490 178.473 176.000 -0.028 0.000 0.975 57 Q CA 1.604 57.402 55.803 -0.009 0.000 0.836 57 Q CB -0.579 28.161 28.738 0.002 0.000 0.896 57 Q HN 0.746 nan 8.270 nan 0.000 0.428 58 Q N 0.145 119.913 119.800 -0.054 0.000 2.084 58 Q HA -0.093 4.313 4.340 0.110 0.000 0.202 58 Q C 2.290 178.214 176.000 -0.128 0.000 0.978 58 Q CA 0.890 56.644 55.803 -0.081 0.000 0.844 58 Q CB -0.061 28.617 28.738 -0.100 0.000 0.898 58 Q HN 0.326 nan 8.270 nan 0.000 0.426 59 L N -0.107 120.997 121.223 -0.198 0.000 2.093 59 L HA -0.186 4.220 4.340 0.110 0.000 0.208 59 L C 2.407 179.280 176.870 0.005 0.000 1.085 59 L CA 1.170 55.814 54.840 -0.327 0.000 0.755 59 L CB -0.279 41.514 42.059 -0.443 0.000 0.904 59 L HN 0.168 nan 8.230 nan 0.000 0.435 60 R N -0.518 120.005 120.500 0.039 0.000 2.092 60 R HA -0.179 4.228 4.340 0.110 0.000 0.231 60 R C 2.273 178.632 176.300 0.098 0.000 1.119 60 R CA 1.101 57.263 56.100 0.103 0.000 0.970 60 R CB -0.267 30.075 30.300 0.069 0.000 0.864 60 R HN 0.396 nan 8.270 nan 0.000 0.440 61 Q N 1.003 120.831 119.800 0.047 0.000 2.084 61 Q HA -0.153 4.253 4.340 0.110 0.000 0.202 61 Q C 2.024 178.070 176.000 0.077 0.000 0.978 61 Q CA 1.365 57.191 55.803 0.039 0.000 0.844 61 Q CB 0.018 28.758 28.738 0.004 0.000 0.898 61 Q HN 0.351 nan 8.270 nan 0.000 0.426 62 L N 0.262 121.539 121.223 0.090 0.000 2.093 62 L HA -0.177 4.229 4.340 0.110 0.000 0.208 62 L C 2.427 179.449 176.870 0.254 0.000 1.085 62 L CA 0.325 55.258 54.840 0.155 0.000 0.755 62 L CB -0.384 41.757 42.059 0.136 0.000 0.904 62 L HN 0.322 nan 8.230 nan 0.000 0.435 63 L N 0.263 121.674 121.223 0.312 0.000 2.046 63 L HA -0.057 4.349 4.340 0.110 0.000 0.208 63 L C 2.363 179.360 176.870 0.213 0.000 1.077 63 L CA 2.133 57.131 54.840 0.263 0.000 0.747 63 L CB -1.236 40.985 42.059 0.270 0.000 0.896 63 L HN 0.131 nan 8.230 nan 0.000 0.432 64 G N -0.826 108.104 108.800 0.217 0.000 2.476 64 G HA2 -0.330 3.696 3.960 0.110 0.000 0.218 64 G HA3 -0.330 3.696 3.960 0.110 0.000 0.218 64 G C 1.292 176.341 174.900 0.248 0.000 1.164 64 G CA 0.968 46.229 45.100 0.268 0.000 0.768 64 G HN 0.449 nan 8.290 nan 0.000 0.560 65 D N 0.481 120.978 120.400 0.162 0.000 2.116 65 D HA -0.132 4.575 4.640 0.110 0.000 0.193 65 D C 2.690 179.076 176.300 0.143 0.000 0.998 65 D CA 1.237 55.316 54.000 0.133 0.000 0.836 65 D CB -0.399 40.464 40.800 0.104 0.000 0.951 65 D HN 0.465 nan 8.370 nan 0.000 0.449 66 Q N -0.298 119.589 119.800 0.146 0.000 2.084 66 Q HA -0.112 4.294 4.340 0.110 0.000 0.202 66 Q C 2.302 178.367 176.000 0.108 0.000 0.978 66 Q CA 0.531 56.405 55.803 0.118 0.000 0.844 66 Q CB -0.031 28.774 28.738 0.112 0.000 0.898 66 Q HN 0.242 nan 8.270 nan 0.000 0.426 67 L N 0.241 121.543 121.223 0.131 0.000 2.012 67 L HA -0.180 4.226 4.340 0.110 0.000 0.210 67 L C 2.404 179.336 176.870 0.104 0.000 1.073 67 L CA 1.446 56.329 54.840 0.072 0.000 0.748 67 L CB -1.142 40.918 42.059 0.002 0.000 0.891 67 L HN 0.156 nan 8.230 nan 0.000 0.431 68 V N 0.094 120.145 119.914 0.229 0.000 2.324 68 V HA -0.323 3.863 4.120 0.110 0.000 0.250 68 V C 2.523 178.696 176.094 0.131 0.000 1.060 68 V CA 1.738 64.173 62.300 0.225 0.000 1.042 68 V CB -0.259 31.693 31.823 0.215 0.000 0.650 68 V HN 0.301 nan 8.190 nan 0.000 0.450 69 I N -0.617 120.016 120.570 0.106 0.000 2.142 69 I HA -0.253 3.983 4.170 0.110 0.000 0.240 69 I C 2.174 178.329 176.117 0.063 0.000 1.078 69 I CA 1.675 63.021 61.300 0.077 0.000 1.343 69 I CB -0.273 37.767 38.000 0.068 0.000 1.046 69 I HN 0.236 nan 8.210 nan 0.000 0.405 70 L N 0.034 121.290 121.223 0.055 0.000 2.362 70 L HA -0.124 4.282 4.340 0.110 0.000 0.219 70 L C 1.867 178.759 176.870 0.037 0.000 1.134 70 L CA 0.703 55.564 54.840 0.035 0.000 0.807 70 L CB -0.283 41.789 42.059 0.021 0.000 0.927 70 L HN 0.274 nan 8.230 nan 0.000 0.447 71 L N -0.498 120.762 121.223 0.061 0.000 2.627 71 L HA 0.093 4.499 4.340 0.110 0.000 0.232 71 L C 0.797 177.729 176.870 0.103 0.000 1.150 71 L CA 0.006 54.901 54.840 0.092 0.000 0.917 71 L CB -0.188 41.968 42.059 0.163 0.000 1.104 71 L HN 0.150 nan 8.230 nan 0.000 0.445 72 R N 0.120 120.664 120.500 0.074 0.000 2.536 72 R HA 0.075 4.481 4.340 0.110 0.000 0.279 72 R C 1.396 177.723 176.300 0.045 0.000 1.001 72 R CA -0.367 55.772 56.100 0.066 0.000 1.027 72 R CB 1.110 31.445 30.300 0.059 0.000 1.096 72 R HN 0.060 nan 8.270 nan 0.000 0.502 73 E N 1.046 121.271 120.200 0.041 0.000 2.086 73 E HA -0.203 4.214 4.350 0.110 0.000 0.205 73 E C -0.504 176.109 176.600 0.022 0.000 1.027 73 E CA 1.515 57.932 56.400 0.028 0.000 0.830 73 E CB 0.081 29.797 29.700 0.027 0.000 0.751 73 E HN 0.488 nan 8.360 nan 0.000 0.456 74 T N 3.047 117.616 114.554 0.024 0.000 2.930 74 T HA 0.408 4.825 4.350 0.110 0.000 0.313 74 T C -2.580 172.135 174.700 0.024 0.000 1.019 74 T CA -1.373 60.739 62.100 0.020 0.000 1.004 74 T CB 1.756 70.634 68.868 0.017 0.000 0.987 74 T HN 0.043 nan 8.240 nan 0.000 0.456 75 P HA 0.142 nan 4.420 nan 0.000 0.266 75 P C -0.421 176.894 177.300 0.025 0.000 1.195 75 P CA -0.219 62.897 63.100 0.027 0.000 0.768 75 P CB 0.434 32.148 31.700 0.023 0.000 0.838 76 D N 1.939 122.356 120.400 0.029 0.000 2.441 76 D HA 0.168 4.875 4.640 0.110 0.000 0.221 76 D C 1.575 177.890 176.300 0.026 0.000 1.156 76 D CA -0.253 53.762 54.000 0.026 0.000 0.896 76 D CB -0.026 40.791 40.800 0.028 0.000 1.028 76 D HN 0.390 nan 8.370 nan 0.000 0.509 77 G N 3.057 111.870 108.800 0.021 0.000 2.475 77 G HA2 -0.309 3.717 3.960 0.110 0.000 0.220 77 G HA3 -0.309 3.717 3.960 0.110 0.000 0.220 77 G C 1.265 176.179 174.900 0.023 0.000 1.125 77 G CA 0.626 45.737 45.100 0.020 0.000 0.755 77 G HN 0.461 nan 8.290 nan 0.000 0.565 78 Q N 0.290 120.104 119.800 0.023 0.000 2.049 78 Q HA 0.041 4.447 4.340 0.110 0.000 0.198 78 Q C 3.024 179.043 176.000 0.031 0.000 0.971 78 Q CA 1.384 57.202 55.803 0.024 0.000 0.833 78 Q CB -0.641 28.109 28.738 0.021 0.000 0.896 78 Q HN 0.461 nan 8.270 nan 0.000 0.434 79 A N 0.951 123.790 122.820 0.033 0.000 1.969 79 A HA -0.131 4.255 4.320 0.110 0.000 0.218 79 A C 2.110 179.723 177.584 0.049 0.000 1.169 79 A CA 0.981 53.041 52.037 0.039 0.000 0.635 79 A CB -0.521 18.502 19.000 0.038 0.000 0.810 79 A HN 0.304 nan 8.150 nan 0.000 0.445 80 L N 0.668 121.918 121.223 0.046 0.000 2.017 80 L HA -0.179 4.227 4.340 0.110 0.000 0.208 80 L C 2.326 179.232 176.870 0.060 0.000 1.073 80 L CA 2.961 57.833 54.840 0.053 0.000 0.745 80 L CB -0.762 41.321 42.059 0.040 0.000 0.894 80 L HN 0.593 nan 8.230 nan 0.000 0.432 81 E N -0.585 119.645 120.200 0.049 0.000 2.208 81 E HA -0.185 4.231 4.350 0.110 0.000 0.193 81 E C 2.163 178.802 176.600 0.065 0.000 0.988 81 E CA 1.160 57.592 56.400 0.053 0.000 0.828 81 E CB -0.373 29.349 29.700 0.037 0.000 0.763 81 E HN 0.480 nan 8.360 nan 0.000 0.478 82 R N 0.228 120.763 120.500 0.058 0.000 2.096 82 R HA -0.035 4.371 4.340 0.110 0.000 0.235 82 R C 2.538 178.884 176.300 0.077 0.000 1.127 82 R CA 1.346 57.481 56.100 0.059 0.000 0.968 82 R CB -0.502 29.826 30.300 0.046 0.000 0.861 82 R HN 0.201 nan 8.270 nan 0.000 0.440 83 S N 0.754 116.507 115.700 0.089 0.000 2.368 83 S HA -0.149 4.387 4.470 0.110 0.000 0.224 83 S C 1.873 176.574 174.600 0.169 0.000 1.029 83 S CA 1.157 59.427 58.200 0.116 0.000 0.988 83 S CB 0.062 63.331 63.200 0.115 0.000 0.838 83 S HN 0.306 nan 8.310 nan 0.000 0.462 84 Q N 0.779 120.682 119.800 0.171 0.000 2.124 84 Q HA -0.097 4.309 4.340 0.110 0.000 0.202 84 Q C 2.170 178.319 176.000 0.249 0.000 0.977 84 Q CA 1.310 57.264 55.803 0.251 0.000 0.850 84 Q CB -0.240 28.603 28.738 0.174 0.000 0.901 84 Q HN 0.571 nan 8.270 nan 0.000 0.429 85 N N 0.423 119.218 118.700 0.158 0.000 2.270 85 N HA -0.152 4.654 4.740 0.110 0.000 0.181 85 N C 0.859 176.433 175.510 0.108 0.000 1.016 85 N CA 1.008 54.134 53.050 0.126 0.000 0.870 85 N CB 0.192 38.729 38.487 0.083 0.000 0.979 85 N HN 0.171 nan 8.380 nan 0.000 0.431 86 D N 0.340 120.800 120.400 0.101 0.000 2.097 86 D HA -0.137 4.569 4.640 0.110 0.000 0.195 86 D C 1.597 177.925 176.300 0.046 0.000 0.989 86 D CA 0.654 54.690 54.000 0.061 0.000 0.827 86 D CB -0.572 40.263 40.800 0.058 0.000 0.966 86 D HN 0.281 nan 8.370 nan 0.000 0.456 87 F N 1.956 121.866 119.950 -0.066 0.000 2.069 87 F HA -0.206 4.369 4.527 0.079 0.000 0.298 87 F C 2.478 178.134 175.800 -0.239 0.000 1.113 87 F CA 1.776 59.646 58.000 -0.217 0.000 1.214 87 F CB 0.038 38.788 39.000 -0.416 0.000 0.978 87 F HN -0.127 nan 8.300 nan 0.000 0.474 88 R N 0.577 121.189 120.500 0.188 0.000 2.148 88 R HA -0.141 4.265 4.340 0.110 0.000 0.227 88 R C 2.349 178.677 176.300 0.047 0.000 1.103 88 R CA 1.353 57.550 56.100 0.163 0.000 0.983 88 R CB -0.731 29.734 30.300 0.275 0.000 0.874 88 R HN 0.325 nan 8.270 nan 0.000 0.451 89 R N 1.068 121.580 120.500 0.020 0.000 2.062 89 R HA -0.068 4.338 4.340 0.110 0.000 0.231 89 R C 2.030 178.292 176.300 -0.064 0.000 1.136 89 R CA 1.764 57.857 56.100 -0.011 0.000 0.948 89 R CB -0.265 30.034 30.300 -0.003 0.000 0.845 89 R HN 0.160 nan 8.270 nan 0.000 0.430 90 V N 1.764 121.605 119.914 -0.122 0.000 2.407 90 V HA -0.241 3.946 4.120 0.110 0.000 0.248 90 V C 2.338 178.311 176.094 -0.201 0.000 1.055 90 V CA 1.630 63.828 62.300 -0.171 0.000 1.049 90 V CB -0.568 31.112 31.823 -0.238 0.000 0.662 90 V HN 0.383 nan 8.190 nan 0.000 0.455 91 L N 0.245 121.312 121.223 -0.260 0.000 2.027 91 L HA -0.115 4.291 4.340 0.110 0.000 0.206 91 L C 2.365 179.191 176.870 -0.075 0.000 1.074 91 L CA 2.081 56.800 54.840 -0.201 0.000 0.745 91 L CB -0.664 41.295 42.059 -0.166 0.000 0.898 91 L HN 0.237 nan 8.230 nan 0.000 0.433 92 E N -0.473 119.707 120.200 -0.035 0.000 2.150 92 E HA -0.234 4.182 4.350 0.110 0.000 0.193 92 E C 2.270 178.857 176.600 -0.021 0.000 0.985 92 E CA 1.228 57.625 56.400 -0.006 0.000 0.814 92 E CB -0.136 29.574 29.700 0.016 0.000 0.752 92 E HN 0.637 nan 8.360 nan 0.000 0.466 93 Q N -1.224 118.554 119.800 -0.038 0.000 2.123 93 Q HA -0.038 4.368 4.340 0.110 0.000 0.199 93 Q C 2.002 177.976 176.000 -0.044 0.000 0.966 93 Q CA 1.147 56.927 55.803 -0.038 0.000 0.845 93 Q CB -0.218 28.495 28.738 -0.042 0.000 0.907 93 Q HN 0.401 nan 8.270 nan 0.000 0.439 94 G N 0.847 109.611 108.800 -0.060 0.000 2.446 94 G HA2 -0.268 3.759 3.960 0.110 0.000 0.217 94 G HA3 -0.268 3.759 3.960 0.110 0.000 0.217 94 G C 1.347 176.224 174.900 -0.039 0.000 1.168 94 G CA 0.483 45.549 45.100 -0.056 0.000 0.771 94 G HN 0.229 nan 8.290 nan 0.000 0.551 95 R N 0.573 121.056 120.500 -0.029 0.000 2.148 95 R HA 0.072 4.478 4.340 0.110 0.000 0.227 95 R C 2.870 179.159 176.300 -0.019 0.000 1.103 95 R CA 1.011 57.102 56.100 -0.015 0.000 0.983 95 R CB -0.368 29.933 30.300 0.001 0.000 0.874 95 R HN 0.373 nan 8.270 nan 0.000 0.451 96 A N 1.506 124.313 122.820 -0.022 0.000 1.968 96 A HA -0.070 4.316 4.320 0.110 0.000 0.217 96 A C 1.511 179.074 177.584 -0.035 0.000 1.169 96 A CA 1.031 53.054 52.037 -0.023 0.000 0.638 96 A CB -0.022 18.966 19.000 -0.020 0.000 0.812 96 A HN 0.224 nan 8.150 nan 0.000 0.446 97 N N -0.785 117.890 118.700 -0.042 0.000 2.205 97 N HA 0.046 4.852 4.740 0.110 0.000 0.201 97 N C -0.377 175.087 175.510 -0.077 0.000 1.128 97 N CA 0.222 53.238 53.050 -0.056 0.000 0.867 97 N CB 0.340 38.798 38.487 -0.049 0.000 0.996 97 N HN 0.185 nan 8.380 nan 0.000 0.503 98 T N 0.819 115.334 114.554 -0.065 0.000 2.814 98 T HA 0.159 4.576 4.350 0.110 0.000 0.297 98 T C 1.743 176.383 174.700 -0.100 0.000 0.956 98 T CA -0.112 61.944 62.100 -0.073 0.000 1.123 98 T CB 1.925 70.768 68.868 -0.041 0.000 0.902 98 T HN -0.226 nan 8.240 nan 0.000 0.528 99 V N 2.283 122.099 119.914 -0.163 0.000 2.331 99 V HA -0.004 4.182 4.120 0.110 0.000 0.242 99 V C 1.398 177.428 176.094 -0.106 0.000 1.034 99 V CA 0.826 63.004 62.300 -0.203 0.000 1.027 99 V CB -0.228 31.307 31.823 -0.480 0.000 0.667 99 V HN 0.859 nan 8.190 nan 0.000 0.457 100 D N 0.919 121.272 120.400 -0.080 0.000 2.493 100 D HA -0.044 4.662 4.640 0.110 0.000 0.240 100 D C 1.341 177.639 176.300 -0.005 0.000 1.142 100 D CA 0.823 54.808 54.000 -0.026 0.000 0.872 100 D CB 1.600 42.388 40.800 -0.020 0.000 1.173 100 D HN 0.369 nan 8.370 nan 0.000 0.467 101 S N 3.199 118.903 115.700 0.008 0.000 2.436 101 S HA -0.058 4.478 4.470 0.110 0.000 0.228 101 S C 1.920 176.530 174.600 0.017 0.000 1.014 101 S CA 0.582 58.786 58.200 0.008 0.000 0.950 101 S CB -0.000 63.205 63.200 0.009 0.000 0.784 101 S HN 0.531 nan 8.310 nan 0.000 0.504 102 A N 1.956 124.794 122.820 0.030 0.000 1.929 102 A HA 0.027 4.413 4.320 0.110 0.000 0.216 102 A C 2.108 179.712 177.584 0.033 0.000 1.176 102 A CA 1.218 53.275 52.037 0.033 0.000 0.628 102 A CB -0.569 18.456 19.000 0.041 0.000 0.816 102 A HN 0.586 nan 8.150 nan 0.000 0.444 103 E N -0.268 119.956 120.200 0.039 0.000 2.106 103 E HA -0.205 4.211 4.350 0.110 0.000 0.192 103 E C 2.258 178.870 176.600 0.019 0.000 0.984 103 E CA 1.270 57.691 56.400 0.035 0.000 0.806 103 E CB -0.160 29.567 29.700 0.045 0.000 0.750 103 E HN 0.712 nan 8.360 nan 0.000 0.458 104 Q N 0.225 120.031 119.800 0.010 0.000 2.050 104 Q HA -0.167 4.239 4.340 0.110 0.000 0.202 104 Q C 2.309 178.317 176.000 0.014 0.000 0.980 104 Q CA 1.404 57.210 55.803 0.005 0.000 0.840 104 Q CB -0.203 28.534 28.738 -0.003 0.000 0.898 104 Q HN 0.254 nan 8.270 nan 0.000 0.424 105 A N 1.201 124.031 122.820 0.017 0.000 1.902 105 A HA -0.166 4.221 4.320 0.110 0.000 0.217 105 A C 2.337 179.937 177.584 0.026 0.000 1.181 105 A CA 1.654 53.703 52.037 0.021 0.000 0.623 105 A CB -0.925 18.087 19.000 0.020 0.000 0.818 105 A HN 0.416 nan 8.150 nan 0.000 0.443 106 A N -0.194 122.643 122.820 0.028 0.000 1.892 106 A HA -0.160 4.226 4.320 0.110 0.000 0.218 106 A C 2.173 179.780 177.584 0.038 0.000 1.188 106 A CA 1.744 53.801 52.037 0.032 0.000 0.631 106 A CB -0.710 18.308 19.000 0.031 0.000 0.822 106 A HN 0.498 nan 8.150 nan 0.000 0.447 107 L N -0.593 120.650 121.223 0.032 0.000 2.131 107 L HA -0.186 4.220 4.340 0.110 0.000 0.210 107 L C 2.006 178.907 176.870 0.051 0.000 1.092 107 L CA 1.220 56.082 54.840 0.036 0.000 0.759 107 L CB -0.617 41.452 42.059 0.017 0.000 0.903 107 L HN 0.326 nan 8.230 nan 0.000 0.435 108 D N 0.126 120.552 120.400 0.043 0.000 2.123 108 D HA -0.157 4.549 4.640 0.110 0.000 0.196 108 D C 2.128 178.464 176.300 0.060 0.000 0.992 108 D CA 1.550 55.579 54.000 0.049 0.000 0.833 108 D CB -0.359 40.463 40.800 0.036 0.000 0.954 108 D HN 0.359 nan 8.370 nan 0.000 0.455 109 G N 0.661 109.494 108.800 0.056 0.000 2.418 109 G HA2 -0.200 3.827 3.960 0.110 0.000 0.217 109 G HA3 -0.200 3.827 3.960 0.110 0.000 0.217 109 G C 1.876 176.827 174.900 0.085 0.000 1.158 109 G CA 0.667 45.803 45.100 0.060 0.000 0.771 109 G HN 0.240 nan 8.290 nan 0.000 0.545 110 V N 0.605 120.578 119.914 0.098 0.000 2.407 110 V HA -0.158 4.028 4.120 0.110 0.000 0.248 110 V C 2.843 179.057 176.094 0.200 0.000 1.055 110 V CA 1.924 64.312 62.300 0.146 0.000 1.049 110 V CB -0.434 31.472 31.823 0.138 0.000 0.662 110 V HN 0.326 nan 8.190 nan 0.000 0.455 111 R N 0.053 120.654 120.500 0.168 0.000 2.073 111 R HA -0.176 4.231 4.340 0.110 0.000 0.234 111 R C 2.070 178.470 176.300 0.166 0.000 1.134 111 R CA 2.028 58.246 56.100 0.196 0.000 0.952 111 R CB -0.490 29.892 30.300 0.137 0.000 0.850 111 R HN 0.532 nan 8.270 nan 0.000 0.433 112 D N 0.155 120.621 120.400 0.110 0.000 2.123 112 D HA -0.144 4.562 4.640 0.110 0.000 0.196 112 D C 1.672 178.015 176.300 0.072 0.000 0.992 112 D CA 1.559 55.605 54.000 0.076 0.000 0.833 112 D CB -0.221 40.613 40.800 0.056 0.000 0.954 112 D HN 0.330 nan 8.370 nan 0.000 0.455 113 A N -0.057 122.819 122.820 0.093 0.000 1.929 113 A HA -0.172 4.214 4.320 0.110 0.000 0.216 113 A C 2.134 179.762 177.584 0.074 0.000 1.176 113 A CA 0.833 52.916 52.037 0.076 0.000 0.628 113 A CB -0.829 18.222 19.000 0.085 0.000 0.816 113 A HN 0.261 nan 8.150 nan 0.000 0.444 114 Y N 0.801 121.094 120.300 -0.011 0.000 2.181 114 Y HA -0.153 4.461 4.550 0.106 0.000 0.288 114 Y C 1.933 177.784 175.900 -0.083 0.000 1.146 114 Y CA 1.565 59.596 58.100 -0.114 0.000 1.164 114 Y CB -0.349 38.047 38.460 -0.108 0.000 0.982 114 Y HN 0.221 nan 8.280 nan 0.000 0.515 115 L N -0.322 120.826 121.223 -0.126 0.000 2.042 115 L HA -0.279 4.127 4.340 0.110 0.000 0.210 115 L C 2.590 179.359 176.870 -0.167 0.000 1.076 115 L CA 1.500 56.235 54.840 -0.175 0.000 0.749 115 L CB -0.695 41.341 42.059 -0.039 0.000 0.893 115 L HN 0.246 nan 8.230 nan 0.000 0.432 116 Q N -0.222 119.534 119.800 -0.073 0.000 2.084 116 Q HA -0.190 4.216 4.340 0.110 0.000 0.202 116 Q C 2.278 178.299 176.000 0.035 0.000 0.978 116 Q CA 1.251 57.064 55.803 0.017 0.000 0.844 116 Q CB -0.335 28.441 28.738 0.064 0.000 0.898 116 Q HN 0.478 nan 8.270 nan 0.000 0.426 117 L N 0.844 122.006 121.223 -0.101 0.000 1.989 117 L HA -0.266 4.140 4.340 0.110 0.000 0.211 117 L C 2.151 178.905 176.870 -0.193 0.000 1.071 117 L CA 1.823 56.581 54.840 -0.135 0.000 0.749 117 L CB -0.436 41.508 42.059 -0.192 0.000 0.890 117 L HN 0.341 nan 8.230 nan 0.000 0.431 118 Q N -0.443 119.117 119.800 -0.399 0.000 2.050 118 Q HA -0.196 4.210 4.340 0.110 0.000 0.202 118 Q C 2.217 178.105 176.000 -0.186 0.000 0.980 118 Q CA 1.785 57.388 55.803 -0.334 0.000 0.840 118 Q CB -0.253 28.221 28.738 -0.440 0.000 0.898 118 Q HN 0.681 nan 8.270 nan 0.000 0.424 119 A N 0.394 123.106 122.820 -0.180 0.000 2.024 119 A HA -0.195 4.191 4.320 0.110 0.000 0.220 119 A C 1.011 178.427 177.584 -0.280 0.000 1.164 119 A CA 1.567 53.476 52.037 -0.214 0.000 0.643 119 A CB -0.493 18.364 19.000 -0.239 0.000 0.806 119 A HN 0.402 nan 8.150 nan 0.000 0.451 120 H N -2.016 116.996 119.070 -0.098 0.000 2.549 120 H HA 0.179 4.802 4.556 0.111 0.000 0.279 120 H C 1.622 176.909 175.328 -0.069 0.000 1.018 120 H CA 0.786 56.790 56.048 -0.073 0.000 1.175 120 H CB 0.463 30.185 29.762 -0.067 0.000 1.485 120 H HN 0.380 nan 8.280 nan 0.000 0.543 121 T N 0.456 115.011 114.554 0.001 0.000 2.894 121 T HA -0.034 4.382 4.350 0.110 0.000 0.258 121 T C -0.597 174.094 174.700 -0.015 0.000 1.043 121 T CA 0.344 62.436 62.100 -0.012 0.000 1.141 121 T CB -0.618 68.225 68.868 -0.041 0.000 0.873 121 T HN 0.239 nan 8.240 nan 0.000 0.449 122 P HA -0.144 nan 4.420 nan 0.000 0.217 122 P C 1.443 178.733 177.300 -0.017 0.000 1.151 122 P CA 1.377 64.461 63.100 -0.027 0.000 0.849 122 P CB -0.174 31.501 31.700 -0.042 0.000 0.787 123 A N -1.923 120.891 122.820 -0.011 0.000 1.842 123 A HA 0.022 4.408 4.320 0.110 0.000 0.217 123 A C 0.944 178.527 177.584 -0.003 0.000 1.206 123 A CA 1.554 53.590 52.037 -0.002 0.000 0.630 123 A CB -1.011 17.998 19.000 0.014 0.000 0.839 123 A HN 0.209 nan 8.150 nan 0.000 0.447 133 D N -1.244 119.203 120.400 0.078 0.000 2.505 133 D HA -0.087 4.619 4.640 0.110 0.000 0.175 133 D C 0.757 177.113 176.300 0.093 0.000 0.932 133 D CA 1.343 55.392 54.000 0.082 0.000 1.006 133 D CB -1.567 39.267 40.800 0.057 0.000 1.060 133 D HN 0.551 nan 8.370 nan 0.000 0.471 134 G N -0.101 108.760 108.800 0.102 0.000 2.394 134 G HA2 -0.151 3.875 3.960 0.110 0.000 0.214 134 G HA3 -0.151 3.875 3.960 0.110 0.000 0.214 134 G C 1.388 176.368 174.900 0.133 0.000 1.176 134 G CA 0.901 46.061 45.100 0.099 0.000 0.786 134 G HN 0.331 nan 8.290 nan 0.000 0.533 135 F N 2.105 122.080 119.950 0.042 0.000 2.069 135 F HA -0.137 4.455 4.527 0.109 0.000 0.298 135 F C 2.983 178.843 175.800 0.100 0.000 1.113 135 F CA 1.941 59.975 58.000 0.056 0.000 1.214 135 F CB -0.525 38.491 39.000 0.027 0.000 0.978 135 F HN 0.211 nan 8.300 nan 0.000 0.474 136 S N -0.201 115.603 115.700 0.174 0.000 2.387 136 S HA -0.248 4.288 4.470 0.110 0.000 0.230 136 S C 1.907 176.548 174.600 0.068 0.000 1.035 136 S CA 1.876 60.150 58.200 0.123 0.000 1.014 136 S CB -0.613 62.679 63.200 0.153 0.000 0.836 136 S HN 0.664 nan 8.310 nan 0.000 0.466 137 E N 0.792 121.013 120.200 0.035 0.000 2.076 137 E HA 0.034 4.450 4.350 0.110 0.000 0.190 137 E C 2.540 179.116 176.600 -0.040 0.000 0.979 137 E CA 0.857 57.261 56.400 0.007 0.000 0.807 137 E CB -0.380 29.330 29.700 0.016 0.000 0.761 137 E HN 0.654 nan 8.360 nan 0.000 0.454 138 A N 1.724 124.505 122.820 -0.065 0.000 1.877 138 A HA -0.194 4.193 4.320 0.110 0.000 0.216 138 A C 2.019 179.514 177.584 -0.148 0.000 1.186 138 A CA 1.178 53.155 52.037 -0.099 0.000 0.620 138 A CB -0.833 18.112 19.000 -0.092 0.000 0.822 138 A HN 0.308 nan 8.150 nan 0.000 0.443 139 F N 1.692 121.402 119.950 -0.401 0.000 2.063 139 F HA -0.296 4.257 4.527 0.043 0.000 0.298 139 F C 2.015 177.709 175.800 -0.178 0.000 1.109 139 F CA 2.275 60.055 58.000 -0.367 0.000 1.212 139 F CB -0.587 38.122 39.000 -0.484 0.000 0.973 139 F HN 0.293 nan 8.300 nan 0.000 0.480 140 N N 0.656 119.180 118.700 -0.294 0.000 2.036 140 N HA -0.163 4.643 4.740 0.110 0.000 0.195 140 N C 2.150 177.483 175.510 -0.295 0.000 1.037 140 N CA 1.929 54.781 53.050 -0.331 0.000 0.855 140 N CB -1.219 37.205 38.487 -0.105 0.000 1.033 140 N HN 0.474 nan 8.380 nan 0.000 0.423 141 G N 1.416 110.101 108.800 -0.191 0.000 2.446 141 G HA2 -0.205 3.821 3.960 0.110 0.000 0.217 141 G HA3 -0.205 3.821 3.960 0.110 0.000 0.217 141 G C 1.709 176.507 174.900 -0.169 0.000 1.168 141 G CA 0.645 45.658 45.100 -0.146 0.000 0.771 141 G HN 0.360 nan 8.290 nan 0.000 0.551 142 L N 0.924 122.029 121.223 -0.198 0.000 1.989 142 L HA -0.164 4.242 4.340 0.110 0.000 0.211 142 L C 3.295 180.034 176.870 -0.217 0.000 1.071 142 L CA 2.434 57.170 54.840 -0.172 0.000 0.749 142 L CB -0.275 41.702 42.059 -0.137 0.000 0.890 142 L HN 0.406 nan 8.230 nan 0.000 0.431 143 R N -0.198 120.064 120.500 -0.396 0.000 2.115 143 R HA -0.148 4.258 4.340 0.110 0.000 0.230 143 R C 2.042 178.216 176.300 -0.211 0.000 1.111 143 R CA 1.380 57.272 56.100 -0.346 0.000 0.976 143 R CB -0.980 28.964 30.300 -0.594 0.000 0.870 143 R HN 0.329 nan 8.270 nan 0.000 0.445 144 L N 0.334 121.433 121.223 -0.206 0.000 2.093 144 L HA -0.012 4.394 4.340 0.110 0.000 0.208 144 L C 2.683 179.500 176.870 -0.089 0.000 1.085 144 L CA 1.474 56.237 54.840 -0.128 0.000 0.755 144 L CB -0.332 41.658 42.059 -0.115 0.000 0.904 144 L HN 0.218 nan 8.230 nan 0.000 0.435 145 R N -0.221 120.225 120.500 -0.089 0.000 2.115 145 R HA -0.070 4.336 4.340 0.110 0.000 0.226 145 R C 2.261 178.532 176.300 -0.049 0.000 1.100 145 R CA 0.928 56.992 56.100 -0.060 0.000 0.980 145 R CB -0.186 30.081 30.300 -0.056 0.000 0.875 145 R HN 0.328 nan 8.270 nan 0.000 0.445 146 L N 0.460 121.649 121.223 -0.057 0.000 2.072 146 L HA -0.166 4.241 4.340 0.110 0.000 0.205 146 L C 2.471 179.324 176.870 -0.028 0.000 1.079 146 L CA 1.333 56.151 54.840 -0.037 0.000 0.752 146 L CB -0.339 41.699 42.059 -0.034 0.000 0.906 146 L HN 0.225 nan 8.230 nan 0.000 0.436 147 Q N -0.134 119.643 119.800 -0.038 0.000 2.046 147 Q HA -0.201 4.205 4.340 0.110 0.000 0.200 147 Q C 1.808 177.797 176.000 -0.019 0.000 0.975 147 Q CA 1.562 57.350 55.803 -0.026 0.000 0.836 147 Q CB -0.081 28.635 28.738 -0.036 0.000 0.896 147 Q HN 0.468 nan 8.270 nan 0.000 0.428 148 D N 0.770 121.154 120.400 -0.026 0.000 2.117 148 D HA -0.145 4.561 4.640 0.110 0.000 0.197 148 D C 1.900 178.193 176.300 -0.012 0.000 0.987 148 D CA 0.636 54.624 54.000 -0.020 0.000 0.829 148 D CB -0.263 40.521 40.800 -0.026 0.000 0.961 148 D HN 0.086 nan 8.370 nan 0.000 0.460 149 L N 0.865 122.079 121.223 -0.015 0.000 1.990 149 L HA -0.231 4.175 4.340 0.110 0.000 0.213 149 L C 2.269 179.139 176.870 -0.001 0.000 1.072 149 L CA 1.905 56.740 54.840 -0.009 0.000 0.755 149 L CB -0.580 41.473 42.059 -0.011 0.000 0.889 149 L HN -0.011 nan 8.230 nan 0.000 0.432 150 Q N -1.087 118.714 119.800 0.000 0.000 2.079 150 Q HA -0.248 4.159 4.340 0.110 0.000 0.200 150 Q C 2.262 178.274 176.000 0.019 0.000 0.974 150 Q CA 1.785 57.594 55.803 0.009 0.000 0.840 150 Q CB -0.127 28.616 28.738 0.008 0.000 0.898 150 Q HN 0.669 nan 8.270 nan 0.000 0.430 151 Q N -0.074 119.735 119.800 0.016 0.000 2.437 151 Q HA -0.054 4.352 4.340 0.110 0.000 0.210 151 Q C 1.939 177.953 176.000 0.023 0.000 0.972 151 Q CA 0.426 56.244 55.803 0.025 0.000 0.903 151 Q CB 0.181 28.928 28.738 0.015 0.000 0.967 151 Q HN 0.431 nan 8.270 nan 0.000 0.486 152 L N -0.537 120.695 121.223 0.014 0.000 2.068 152 L HA -0.106 4.300 4.340 0.110 0.000 0.204 152 L C 2.267 179.149 176.870 0.019 0.000 1.076 152 L CA 0.957 55.802 54.840 0.009 0.000 0.753 152 L CB -0.379 41.681 42.059 0.002 0.000 0.910 152 L HN 0.233 nan 8.230 nan 0.000 0.439 153 A N 0.052 122.887 122.820 0.025 0.000 1.902 153 A HA -0.185 4.201 4.320 0.110 0.000 0.217 153 A C 2.143 179.763 177.584 0.061 0.000 1.181 153 A CA 1.334 53.391 52.037 0.032 0.000 0.623 153 A CB -0.683 18.332 19.000 0.025 0.000 0.818 153 A HN 0.386 nan 8.150 nan 0.000 0.443 154 L N -0.637 120.636 121.223 0.083 0.000 1.989 154 L HA -0.207 4.199 4.340 0.110 0.000 0.211 154 L C 3.069 180.054 176.870 0.192 0.000 1.071 154 L CA 1.290 56.234 54.840 0.173 0.000 0.749 154 L CB -0.620 41.544 42.059 0.176 0.000 0.890 154 L HN 0.403 nan 8.230 nan 0.000 0.431 155 A N 0.251 123.118 122.820 0.077 0.000 2.019 155 A HA -0.105 4.281 4.320 0.110 0.000 0.219 155 A C 2.368 179.939 177.584 -0.021 0.000 1.164 155 A CA 1.626 53.651 52.037 -0.020 0.000 0.644 155 A CB -1.241 17.742 19.000 -0.029 0.000 0.805 155 A HN 0.468 nan 8.150 nan 0.000 0.449 156 G N 0.404 109.214 108.800 0.017 0.000 2.552 156 G HA2 -0.237 3.789 3.960 0.110 0.000 0.216 156 G HA3 -0.237 3.789 3.960 0.110 0.000 0.216 156 G C 1.518 176.433 174.900 0.025 0.000 1.240 156 G CA 1.156 46.264 45.100 0.014 0.000 0.796 156 G HN 0.449 nan 8.290 nan 0.000 0.568 157 I N 0.813 121.423 120.570 0.067 0.000 2.113 157 I HA -0.186 4.050 4.170 0.110 0.000 0.242 157 I C 2.255 178.427 176.117 0.092 0.000 1.064 157 I CA 0.818 62.176 61.300 0.097 0.000 1.320 157 I CB -0.515 37.580 38.000 0.159 0.000 1.028 157 I HN 0.227 nan 8.210 nan 0.000 0.406 158 S N 0.000 115.739 115.700 0.065 0.000 2.498 158 S HA 0.000 4.536 4.470 0.110 0.000 0.327 158 S CA 0.000 58.082 58.200 -0.196 0.000 1.107 158 S CB 0.000 62.762 63.200 -0.730 0.000 0.593 158 S HN 0.000 nan 8.310 nan 0.000 0.517