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 3p6y_1_P DATA FIRST_RESID 84 DATA SEQUENCE YIGNLTWWTT DEDLTEAVHS LGVNDILEIK FFENRANGQS KGFALVGVGS DATA SEQUENCE EASSKKLMDL LPKRELHGQN PVVTP 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 84 Y HA 0.000 nan 4.550 nan 0.000 0.000 84 Y C 0.000 175.907 175.900 0.012 0.000 0.000 84 Y CA 0.000 58.118 58.100 0.030 0.000 0.000 84 Y CB 0.000 38.447 38.460 -0.022 0.000 0.000 85 I N 3.478 124.110 120.570 0.104 0.000 2.439 85 I HA 0.644 4.814 4.170 -0.000 0.000 0.283 85 I C 0.455 176.639 176.117 0.113 0.000 1.023 85 I CA -0.402 60.943 61.300 0.075 0.000 1.100 85 I CB 1.583 39.592 38.000 0.016 0.000 1.238 85 I HN 0.684 nan 8.210 nan 0.000 0.445 86 G N 2.844 111.712 108.800 0.113 0.000 2.828 86 G HA2 0.243 4.203 3.960 -0.000 0.000 0.244 86 G HA3 0.243 4.203 3.960 -0.000 0.000 0.244 86 G C 0.216 175.172 174.900 0.093 0.000 1.365 86 G CA -0.544 44.644 45.100 0.146 0.000 1.041 86 G HN 0.666 nan 8.290 nan 0.000 0.560 87 N N -1.737 117.016 118.700 0.089 0.000 2.721 87 N HA -0.150 4.590 4.740 -0.000 0.000 0.249 87 N C -0.242 175.277 175.510 0.015 0.000 1.072 87 N CA 0.516 53.594 53.050 0.046 0.000 0.710 87 N CB -1.335 37.165 38.487 0.022 0.000 0.993 87 N HN 0.432 nan 8.380 nan 0.000 0.547 88 L N -0.563 120.678 121.223 0.028 0.000 2.352 88 L HA 0.517 4.857 4.340 -0.000 0.000 0.269 88 L C 1.214 177.992 176.870 -0.155 0.000 1.034 88 L CA -0.795 54.018 54.840 -0.046 0.000 0.806 88 L CB 1.402 43.480 42.059 0.032 0.000 1.244 88 L HN 0.184 nan 8.230 nan 0.000 0.447 89 T N -3.465 110.837 114.554 -0.420 0.000 2.899 89 T HA 0.110 4.460 4.350 -0.000 0.000 0.284 89 T C 1.030 175.364 174.700 -0.609 0.000 1.004 89 T CA -0.737 60.882 62.100 -0.802 0.000 1.043 89 T CB 0.906 68.623 68.868 -1.920 0.000 1.013 89 T HN 0.781 nan 8.240 nan 0.000 0.518 90 W N 0.447 121.546 121.300 -0.335 0.000 2.848 90 W HA 0.086 4.746 4.660 -0.000 0.000 0.241 90 W C 0.544 177.042 176.519 -0.035 0.000 1.289 90 W CA -0.313 56.969 57.345 -0.106 0.000 1.396 90 W CB -1.056 28.421 29.460 0.028 0.000 1.138 90 W HN 0.930 nan 8.180 nan 0.000 0.677 91 W N 1.430 122.463 121.300 -0.444 0.000 3.008 91 W HA 0.438 5.098 4.660 0.000 0.000 0.355 91 W C -0.303 175.968 176.519 -0.413 0.000 1.095 91 W CA -0.802 56.285 57.345 -0.430 0.000 1.738 91 W CB -0.958 28.092 29.460 -0.683 0.000 1.091 91 W HN -0.415 nan 8.180 nan 0.000 0.574 92 T N 2.993 117.226 114.554 -0.534 0.000 2.738 92 T HA 0.205 4.555 4.350 -0.000 0.000 0.293 92 T C 0.895 175.526 174.700 -0.114 0.000 0.913 92 T CA 0.553 62.493 62.100 -0.267 0.000 1.103 92 T CB 0.398 69.166 68.868 -0.167 0.000 0.880 92 T HN 0.234 nan 8.240 nan 0.000 0.526 93 T N 0.215 114.751 114.554 -0.030 0.000 2.810 93 T HA 0.196 4.546 4.350 -0.000 0.000 0.277 93 T C 1.311 176.091 174.700 0.133 0.000 0.973 93 T CA -0.613 61.447 62.100 -0.067 0.000 0.949 93 T CB 0.689 69.556 68.868 -0.001 0.000 1.075 93 T HN 0.477 nan 8.240 nan 0.000 0.537 94 D N -0.232 120.260 120.400 0.154 0.000 2.117 94 D HA -0.145 4.495 4.640 -0.000 0.000 0.198 94 D C 1.669 178.087 176.300 0.197 0.000 0.982 94 D CA 1.302 55.505 54.000 0.338 0.000 0.828 94 D CB -0.592 40.386 40.800 0.298 0.000 0.967 94 D HN 0.799 nan 8.370 nan 0.000 0.464 95 E N 0.261 120.542 120.200 0.135 0.000 2.077 95 E HA -0.152 4.198 4.350 -0.000 0.000 0.193 95 E C 1.525 178.194 176.600 0.116 0.000 0.989 95 E CA 1.191 57.659 56.400 0.112 0.000 0.800 95 E CB -0.006 29.746 29.700 0.087 0.000 0.746 95 E HN 0.292 nan 8.360 nan 0.000 0.452 96 D N 0.490 120.967 120.400 0.129 0.000 2.178 96 D HA -0.133 4.507 4.640 -0.000 0.000 0.201 96 D C 1.859 178.221 176.300 0.105 0.000 0.980 96 D CA 0.633 54.708 54.000 0.126 0.000 0.842 96 D CB -0.041 40.873 40.800 0.190 0.000 0.948 96 D HN 0.081 nan 8.370 nan 0.000 0.472 97 L N 0.332 121.630 121.223 0.125 0.000 2.209 97 L HA -0.021 4.319 4.340 -0.000 0.000 0.207 97 L C 2.127 179.019 176.870 0.037 0.000 1.094 97 L CA 1.288 56.176 54.840 0.080 0.000 0.790 97 L CB -0.465 41.651 42.059 0.095 0.000 0.932 97 L HN -0.088 nan 8.230 nan 0.000 0.447 98 T N -0.431 114.164 114.554 0.069 0.000 2.777 98 T HA -0.138 4.212 4.350 -0.000 0.000 0.266 98 T C 1.950 176.723 174.700 0.122 0.000 1.040 98 T CA 1.544 63.686 62.100 0.071 0.000 1.141 98 T CB -0.428 68.531 68.868 0.152 0.000 0.868 98 T HN 0.576 nan 8.240 nan 0.000 0.444 99 E N 1.118 121.395 120.200 0.129 0.000 2.208 99 E HA 0.230 4.580 4.350 -0.000 0.000 0.193 99 E C 2.271 178.915 176.600 0.074 0.000 0.988 99 E CA 1.177 57.653 56.400 0.127 0.000 0.828 99 E CB -0.944 28.808 29.700 0.087 0.000 0.763 99 E HN 0.622 nan 8.360 nan 0.000 0.478 100 A N 0.239 123.080 122.820 0.035 0.000 1.969 100 A HA 0.111 4.431 4.320 -0.000 0.000 0.218 100 A C 2.645 180.218 177.584 -0.018 0.000 1.169 100 A CA 1.541 53.584 52.037 0.009 0.000 0.635 100 A CB -0.212 18.791 19.000 0.005 0.000 0.810 100 A HN 0.410 nan 8.150 nan 0.000 0.445 101 V N -0.725 119.147 119.914 -0.069 0.000 2.346 101 V HA -0.196 3.924 4.120 -0.000 0.000 0.244 101 V C 2.109 178.121 176.094 -0.136 0.000 1.037 101 V CA 2.039 64.252 62.300 -0.144 0.000 1.029 101 V CB -1.046 30.624 31.823 -0.254 0.000 0.663 101 V HN 0.733 nan 8.190 nan 0.000 0.454 102 H N -0.097 118.978 119.070 0.008 0.000 2.559 102 H HA 0.079 4.634 4.556 -0.000 0.000 0.273 102 H C 2.245 177.576 175.328 0.006 0.000 1.000 102 H CA 0.936 56.988 56.048 0.007 0.000 1.195 102 H CB 0.052 29.819 29.762 0.009 0.000 1.368 102 H HN 0.560 nan 8.280 nan 0.000 0.592 103 S N 0.212 115.968 115.700 0.094 0.000 2.524 103 S HA 0.117 4.587 4.470 -0.000 0.000 0.216 103 S C 1.720 176.339 174.600 0.033 0.000 0.987 103 S CA 0.105 58.338 58.200 0.056 0.000 0.909 103 S CB 0.136 63.360 63.200 0.039 0.000 0.781 103 S HN 0.230 nan 8.310 nan 0.000 0.521 104 L N -0.163 121.073 121.223 0.022 0.000 2.463 104 L HA 0.317 4.657 4.340 -0.000 0.000 0.219 104 L C 1.193 178.071 176.870 0.013 0.000 1.088 104 L CA 0.516 55.361 54.840 0.009 0.000 0.849 104 L CB 0.332 42.388 42.059 -0.005 0.000 1.012 104 L HN 0.469 nan 8.230 nan 0.000 0.468 105 G N 0.665 109.480 108.800 0.025 0.000 2.797 105 G HA2 0.015 3.975 3.960 -0.000 0.000 0.192 105 G HA3 0.015 3.975 3.960 -0.000 0.000 0.192 105 G C -0.506 174.408 174.900 0.022 0.000 1.101 105 G CA -0.197 44.921 45.100 0.029 0.000 0.930 105 G HN 0.278 nan 8.290 nan 0.000 0.512 106 V N -1.802 118.127 119.914 0.025 0.000 2.658 106 V HA 0.771 4.891 4.120 -0.000 0.000 0.259 106 V C 0.471 176.587 176.094 0.038 0.000 0.933 106 V CA 0.711 63.014 62.300 0.005 0.000 0.871 106 V CB 0.327 32.125 31.823 -0.042 0.000 1.062 106 V HN 1.285 nan 8.190 nan 0.000 0.479 107 N N 1.063 119.830 118.700 0.110 0.000 2.449 107 N HA 0.408 5.148 4.740 -0.000 0.000 0.191 107 N C 0.448 176.042 175.510 0.140 0.000 1.161 107 N CA 1.004 54.177 53.050 0.204 0.000 0.863 107 N CB 0.160 38.727 38.487 0.134 0.000 0.980 107 N HN 1.307 nan 8.380 nan 0.000 0.458 108 D N -0.304 120.138 120.400 0.069 0.000 2.479 108 D HA 0.639 5.279 4.640 -0.000 0.000 0.247 108 D C -0.298 176.014 176.300 0.020 0.000 1.119 108 D CA 0.216 54.243 54.000 0.046 0.000 0.922 108 D CB -0.016 40.801 40.800 0.027 0.000 1.014 108 D HN 0.823 nan 8.370 nan 0.000 0.510 109 I N -0.137 120.454 120.570 0.035 0.000 2.433 109 I HA 0.881 5.051 4.170 -0.000 0.000 0.292 109 I C 1.499 177.627 176.117 0.018 0.000 1.001 109 I CA -0.407 60.895 61.300 0.003 0.000 1.119 109 I CB 0.812 38.796 38.000 -0.027 0.000 1.289 109 I HN 0.872 nan 8.210 nan 0.000 0.438 110 L N 2.956 124.180 121.223 0.002 0.000 2.327 110 L HA 0.925 5.265 4.340 -0.000 0.000 0.192 110 L C 1.099 177.968 176.870 -0.002 0.000 1.158 110 L CA 1.333 56.176 54.840 0.004 0.000 0.813 110 L CB -1.139 40.921 42.059 0.001 0.000 1.021 110 L HN 1.689 nan 8.230 nan 0.000 0.481 111 E N -0.389 119.801 120.200 -0.017 0.000 2.292 111 E HA 0.702 5.051 4.350 -0.000 0.000 0.272 111 E C -1.324 175.240 176.600 -0.060 0.000 0.881 111 E CA -0.472 55.911 56.400 -0.029 0.000 0.754 111 E CB 1.338 31.021 29.700 -0.029 0.000 1.201 111 E HN 0.663 nan 8.360 nan 0.000 0.425 112 I N 1.033 121.560 120.570 -0.072 0.000 2.362 112 I HA 0.708 4.878 4.170 -0.000 0.000 0.289 112 I C 0.376 176.386 176.117 -0.177 0.000 0.994 112 I CA -0.961 60.249 61.300 -0.150 0.000 1.158 112 I CB 1.738 39.648 38.000 -0.149 0.000 1.315 112 I HN 0.634 nan 8.210 nan 0.000 0.451 113 K N 6.340 126.578 120.400 -0.271 0.000 2.450 113 K HA 0.606 4.926 4.320 -0.000 0.000 0.257 113 K C -1.166 175.198 176.600 -0.393 0.000 0.953 113 K CA -0.497 55.623 56.287 -0.279 0.000 0.844 113 K CB 0.849 33.169 32.500 -0.301 0.000 1.103 113 K HN 0.391 nan 8.250 nan 0.000 0.429 114 F N 1.287 121.109 119.950 -0.214 0.000 2.396 114 F HA 0.502 5.029 4.527 -0.000 0.000 0.343 114 F C 0.225 175.835 175.800 -0.316 0.000 1.104 114 F CA -0.685 57.207 58.000 -0.179 0.000 1.161 114 F CB 0.907 39.842 39.000 -0.109 0.000 1.146 114 F HN 0.535 nan 8.300 nan 0.000 0.522 115 F N 3.229 123.087 119.950 -0.153 0.000 2.413 115 F HA 0.261 4.787 4.527 -0.000 0.000 0.359 115 F C 0.456 176.114 175.800 -0.236 0.000 1.122 115 F CA -0.408 57.420 58.000 -0.286 0.000 1.160 115 F CB 0.371 38.973 39.000 -0.663 0.000 1.146 115 F HN 0.432 nan 8.300 nan 0.000 0.514 116 E N 1.751 121.945 120.200 -0.010 0.000 2.336 116 E HA 0.300 4.650 4.350 -0.000 0.000 0.267 116 E C -1.265 175.334 176.600 -0.001 0.000 0.906 116 E CA -1.277 55.115 56.400 -0.014 0.000 0.781 116 E CB 1.653 31.338 29.700 -0.023 0.000 1.261 116 E HN 0.287 nan 8.360 nan 0.000 0.436 117 N N 0.135 118.831 118.700 -0.008 0.000 2.452 117 N HA 0.049 4.789 4.740 -0.000 0.000 0.266 117 N C 0.879 176.383 175.510 -0.009 0.000 1.175 117 N CA 0.613 53.661 53.050 -0.003 0.000 0.945 117 N CB 1.094 39.571 38.487 -0.017 0.000 1.063 117 N HN 0.663 nan 8.380 nan 0.000 0.472 118 R N 3.188 123.688 120.500 0.000 0.000 2.235 118 R HA 0.078 4.418 4.340 -0.000 0.000 0.213 118 R C 1.940 178.234 176.300 -0.010 0.000 1.059 118 R CA 1.555 57.653 56.100 -0.004 0.000 0.997 118 R CB -1.201 29.102 30.300 0.004 0.000 0.884 118 R HN 0.734 nan 8.270 nan 0.000 0.462 119 A N 2.156 124.969 122.820 -0.012 0.000 1.843 119 A HA -0.108 4.211 4.320 -0.000 0.000 0.213 119 A C 1.826 179.394 177.584 -0.027 0.000 1.202 119 A CA 1.550 53.577 52.037 -0.018 0.000 0.607 119 A CB -0.124 18.865 19.000 -0.018 0.000 0.847 119 A HN 0.702 nan 8.150 nan 0.000 0.445 120 N N -2.695 115.983 118.700 -0.037 0.000 2.197 120 N HA 0.305 5.045 4.740 -0.000 0.000 0.201 120 N C 0.911 176.392 175.510 -0.050 0.000 1.148 120 N CA 1.059 54.080 53.050 -0.048 0.000 0.883 120 N CB 0.213 38.659 38.487 -0.068 0.000 1.012 120 N HN 0.882 nan 8.380 nan 0.000 0.507 121 G N -0.057 108.717 108.800 -0.042 0.000 2.159 121 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.256 121 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.256 121 G C -0.324 174.549 174.900 -0.044 0.000 0.977 121 G CA 0.233 45.309 45.100 -0.040 0.000 0.652 121 G HN 0.640 nan 8.290 nan 0.000 0.531 122 Q N 0.936 120.703 119.800 -0.055 0.000 2.313 122 Q HA 0.486 4.826 4.340 -0.000 0.000 0.266 122 Q C 0.708 176.697 176.000 -0.017 0.000 0.989 122 Q CA 0.268 56.037 55.803 -0.056 0.000 0.890 122 Q CB 0.597 29.258 28.738 -0.128 0.000 1.200 122 Q HN 0.348 nan 8.270 nan 0.000 0.396 123 S N 3.134 118.848 115.700 0.023 0.000 2.537 123 S HA 0.023 4.493 4.470 -0.000 0.000 0.286 123 S C 0.737 175.371 174.600 0.056 0.000 1.299 123 S CA 0.077 58.297 58.200 0.034 0.000 1.067 123 S CB 0.513 63.731 63.200 0.029 0.000 0.864 123 S HN 0.709 nan 8.310 nan 0.000 0.494 124 K N 3.324 123.713 120.400 -0.018 0.000 2.228 124 K HA 0.124 4.444 4.320 -0.000 0.000 0.202 124 K C 1.362 177.997 176.600 0.059 0.000 1.051 124 K CA 0.704 56.982 56.287 -0.015 0.000 0.960 124 K CB 0.015 32.454 32.500 -0.102 0.000 0.743 124 K HN 0.926 nan 8.250 nan 0.000 0.458 125 G N 0.857 109.674 108.800 0.029 0.000 2.273 125 G HA2 -0.117 3.843 3.960 -0.000 0.000 0.162 125 G HA3 -0.117 3.843 3.960 -0.000 0.000 0.162 125 G C -0.279 174.769 174.900 0.246 0.000 1.006 125 G CA -0.315 44.874 45.100 0.149 0.000 0.704 125 G HN 0.240 nan 8.290 nan 0.000 0.487 126 F N -0.738 119.281 119.950 0.116 0.000 2.619 126 F HA 0.921 5.448 4.527 -0.000 0.000 0.308 126 F C -0.362 175.503 175.800 0.108 0.000 1.097 126 F CA -1.444 56.591 58.000 0.058 0.000 0.953 126 F CB 1.245 40.232 39.000 -0.021 0.000 1.287 126 F HN 0.720 nan 8.300 nan 0.000 0.446 127 A N 2.437 125.330 122.820 0.122 0.000 2.498 127 A HA 0.797 5.117 4.320 -0.000 0.000 0.298 127 A C -2.212 175.322 177.584 -0.083 0.000 1.075 127 A CA -0.867 51.128 52.037 -0.070 0.000 0.714 127 A CB 1.829 20.453 19.000 -0.627 0.000 1.299 127 A HN 1.144 nan 8.150 nan 0.000 0.407 128 L N 2.087 123.258 121.223 -0.088 0.000 2.282 128 L HA 0.735 5.075 4.340 -0.000 0.000 0.288 128 L C -1.013 175.773 176.870 -0.139 0.000 1.033 128 L CA -0.179 54.578 54.840 -0.138 0.000 0.807 128 L CB 1.494 43.509 42.059 -0.073 0.000 1.209 128 L HN 0.434 nan 8.230 nan 0.000 0.423 129 V N 4.270 124.133 119.914 -0.086 0.000 2.555 129 V HA 0.702 4.822 4.120 -0.000 0.000 0.302 129 V C 0.591 176.665 176.094 -0.033 0.000 1.038 129 V CA -0.459 61.792 62.300 -0.081 0.000 0.887 129 V CB 1.553 33.326 31.823 -0.083 0.000 0.991 129 V HN 0.923 nan 8.190 nan 0.000 0.434 130 G N 3.046 111.825 108.800 -0.035 0.000 2.325 130 G HA2 0.555 4.515 3.960 -0.000 0.000 0.298 130 G HA3 0.555 4.515 3.960 -0.000 0.000 0.298 130 G C -0.631 174.260 174.900 -0.014 0.000 1.134 130 G CA -0.251 44.841 45.100 -0.014 0.000 0.876 130 G HN 0.569 nan 8.290 nan 0.000 0.452 131 V N 1.970 121.882 119.914 -0.004 0.000 2.713 131 V HA 0.651 4.771 4.120 -0.000 0.000 0.307 131 V C 1.267 177.362 176.094 0.001 0.000 1.052 131 V CA 0.067 62.363 62.300 -0.006 0.000 0.967 131 V CB 1.793 33.614 31.823 -0.003 0.000 1.019 131 V HN 0.797 nan 8.190 nan 0.000 0.459 132 G N 1.233 110.034 108.800 0.002 0.000 2.887 132 G HA2 0.300 4.259 3.960 -0.000 0.000 0.211 132 G HA3 0.300 4.259 3.960 -0.000 0.000 0.211 132 G C 0.374 175.279 174.900 0.007 0.000 1.152 132 G CA 0.275 45.379 45.100 0.007 0.000 0.769 132 G HN 0.616 nan 8.290 nan 0.000 0.541 133 S N -2.039 113.664 115.700 0.005 0.000 2.556 133 S HA 0.526 4.996 4.470 -0.000 0.000 0.271 133 S C 0.738 175.340 174.600 0.004 0.000 1.135 133 S CA 0.117 58.320 58.200 0.005 0.000 0.858 133 S CB 1.758 64.962 63.200 0.006 0.000 1.114 133 S HN 0.278 nan 8.310 nan 0.000 0.468 134 E N 0.639 120.841 120.200 0.004 0.000 2.216 134 E HA 0.170 4.520 4.350 -0.000 0.000 0.192 134 E C 1.869 178.470 176.600 0.002 0.000 0.988 134 E CA 1.333 57.735 56.400 0.003 0.000 0.834 134 E CB -0.619 29.083 29.700 0.003 0.000 0.772 134 E HN 0.727 nan 8.360 nan 0.000 0.479 135 A N 0.605 123.427 122.820 0.002 0.000 1.929 135 A HA 0.232 4.552 4.320 -0.000 0.000 0.216 135 A C 2.829 180.414 177.584 0.001 0.000 1.176 135 A CA 2.207 54.245 52.037 0.002 0.000 0.628 135 A CB -0.639 18.363 19.000 0.004 0.000 0.816 135 A HN 0.788 nan 8.150 nan 0.000 0.444 136 S N -0.475 115.225 115.700 0.000 0.000 2.489 136 S HA 0.250 4.720 4.470 -0.000 0.000 0.228 136 S C 2.138 176.733 174.600 -0.007 0.000 0.995 136 S CA 1.605 59.802 58.200 -0.004 0.000 0.934 136 S CB -0.586 62.610 63.200 -0.005 0.000 0.771 136 S HN 0.787 nan 8.310 nan 0.000 0.522 137 S N 1.107 116.805 115.700 -0.003 0.000 2.377 137 S HA 0.198 4.668 4.470 -0.000 0.000 0.223 137 S C 2.235 176.834 174.600 -0.002 0.000 1.030 137 S CA 1.883 60.082 58.200 -0.002 0.000 0.970 137 S CB -0.655 62.547 63.200 0.002 0.000 0.830 137 S HN 0.716 nan 8.310 nan 0.000 0.473 138 K N 0.570 120.969 120.400 -0.002 0.000 2.155 138 K HA 0.208 4.528 4.320 -0.000 0.000 0.203 138 K C 2.399 178.996 176.600 -0.004 0.000 1.052 138 K CA 1.821 58.106 56.287 -0.003 0.000 0.948 138 K CB -1.534 30.964 32.500 -0.003 0.000 0.728 138 K HN 0.682 nan 8.250 nan 0.000 0.448 139 K N 0.251 120.648 120.400 -0.004 0.000 2.217 139 K HA 0.429 4.749 4.320 -0.000 0.000 0.202 139 K C 2.642 179.238 176.600 -0.008 0.000 1.051 139 K CA 1.511 57.795 56.287 -0.005 0.000 0.952 139 K CB -1.352 31.146 32.500 -0.004 0.000 0.736 139 K HN 0.749 nan 8.250 nan 0.000 0.453 140 L N -0.616 120.601 121.223 -0.010 0.000 2.179 140 L HA 0.355 4.695 4.340 -0.000 0.000 0.208 140 L C 2.707 179.573 176.870 -0.008 0.000 1.096 140 L CA 2.073 56.905 54.840 -0.013 0.000 0.779 140 L CB -0.951 41.097 42.059 -0.018 0.000 0.922 140 L HN 0.589 nan 8.230 nan 0.000 0.443 141 M N 0.254 119.851 119.600 -0.005 0.000 2.319 141 M HA -0.073 4.406 4.480 -0.000 0.000 0.265 141 M C 2.045 178.342 176.300 -0.005 0.000 1.068 141 M CA 1.801 57.098 55.300 -0.004 0.000 1.118 141 M CB -0.329 32.268 32.600 -0.004 0.000 1.395 141 M HN 0.645 nan 8.290 nan 0.000 0.435 142 D N -0.754 119.642 120.400 -0.005 0.000 2.301 142 D HA 0.266 4.906 4.640 -0.000 0.000 0.206 142 D C 1.614 177.911 176.300 -0.005 0.000 0.979 142 D CA 1.048 55.045 54.000 -0.005 0.000 0.874 142 D CB -0.389 40.408 40.800 -0.005 0.000 0.968 142 D HN 0.354 nan 8.370 nan 0.000 0.510 143 L N -1.072 120.148 121.223 -0.005 0.000 2.577 143 L HA 0.619 4.959 4.340 -0.000 0.000 0.225 143 L C 2.494 179.360 176.870 -0.006 0.000 1.053 143 L CA 0.802 55.639 54.840 -0.005 0.000 0.866 143 L CB -0.874 41.182 42.059 -0.005 0.000 1.132 143 L HN 0.319 nan 8.230 nan 0.000 0.486 144 L N 0.386 121.605 121.223 -0.007 0.000 2.046 144 L HA -0.007 4.333 4.340 -0.000 0.000 0.208 144 L C -0.193 176.674 176.870 -0.005 0.000 1.077 144 L CA 2.279 57.114 54.840 -0.008 0.000 0.747 144 L CB -0.996 41.057 42.059 -0.010 0.000 0.896 144 L HN 0.290 nan 8.230 nan 0.000 0.432 145 P HA -0.113 nan 4.420 nan 0.000 0.236 145 P C 0.696 177.994 177.300 -0.003 0.000 1.172 145 P CA 1.206 64.304 63.100 -0.002 0.000 0.759 145 P CB -0.081 31.618 31.700 -0.002 0.000 0.843 146 K N -1.114 119.284 120.400 -0.004 0.000 2.374 146 K HA 0.180 4.500 4.320 -0.000 0.000 0.196 146 K C 0.952 177.550 176.600 -0.004 0.000 1.023 146 K CA 0.034 56.319 56.287 -0.003 0.000 1.103 146 K CB 0.413 32.911 32.500 -0.003 0.000 0.848 146 K HN -0.030 nan 8.250 nan 0.000 0.528 147 R N 2.535 123.031 120.500 -0.005 0.000 2.371 147 R HA 0.144 4.484 4.340 -0.000 0.000 0.312 147 R C -0.647 175.646 176.300 -0.010 0.000 0.980 147 R CA -0.819 55.276 56.100 -0.008 0.000 0.867 147 R CB -0.354 29.941 30.300 -0.008 0.000 1.163 147 R HN 0.364 nan 8.270 nan 0.000 0.492 148 E N 2.045 122.237 120.200 -0.013 0.000 2.338 148 E HA 0.428 4.778 4.350 -0.000 0.000 0.272 148 E C -0.760 175.821 176.600 -0.031 0.000 1.029 148 E CA -0.490 55.900 56.400 -0.015 0.000 0.872 148 E CB 1.178 30.872 29.700 -0.010 0.000 1.015 148 E HN 0.483 nan 8.360 nan 0.000 0.417 149 L N 3.914 125.122 121.223 -0.024 0.000 2.319 149 L HA 0.262 4.602 4.340 -0.000 0.000 0.281 149 L C -0.204 176.674 176.870 0.014 0.000 1.005 149 L CA -0.890 53.927 54.840 -0.039 0.000 0.828 149 L CB 0.749 42.821 42.059 0.022 0.000 1.227 149 L HN 0.731 nan 8.230 nan 0.000 0.415 150 H N 2.620 121.685 119.070 -0.009 0.000 2.770 150 H HA -0.187 4.369 4.556 -0.000 0.000 0.309 150 H C 1.230 176.575 175.328 0.030 0.000 1.206 150 H CA 0.810 56.882 56.048 0.039 0.000 1.147 150 H CB -0.953 28.806 29.762 -0.005 0.000 1.422 150 H HN 1.104 nan 8.280 nan 0.000 0.420 151 G N 0.196 109.040 108.800 0.073 0.000 2.148 151 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.254 151 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.254 151 G C -0.004 174.917 174.900 0.034 0.000 0.981 151 G CA 0.643 45.779 45.100 0.059 0.000 0.670 151 G HN 0.578 nan 8.290 nan 0.000 0.528 152 Q N -0.396 119.411 119.800 0.012 0.000 2.305 152 Q HA 0.306 4.646 4.340 -0.000 0.000 0.271 152 Q C -0.541 175.456 176.000 -0.006 0.000 1.046 152 Q CA -0.668 55.132 55.803 -0.004 0.000 0.798 152 Q CB 1.374 30.093 28.738 -0.032 0.000 1.286 152 Q HN 0.419 nan 8.270 nan 0.000 0.435 153 N N 3.366 122.065 118.700 -0.002 0.000 2.470 153 N HA 0.223 4.963 4.740 -0.000 0.000 0.268 153 N C -2.436 173.074 175.510 0.001 0.000 1.136 153 N CA -1.381 51.669 53.050 -0.001 0.000 0.961 153 N CB 0.743 39.230 38.487 0.000 0.000 1.067 153 N HN 0.161 nan 8.380 nan 0.000 0.468 154 P HA 0.070 nan 4.420 nan 0.000 0.272 154 P C -0.812 176.494 177.300 0.010 0.000 1.230 154 P CA -0.191 62.915 63.100 0.010 0.000 0.788 154 P CB 0.843 32.549 31.700 0.010 0.000 0.949 155 V N 2.644 122.568 119.914 0.017 0.000 2.487 155 V HA 0.275 4.395 4.120 -0.000 0.000 0.298 155 V C 0.014 176.120 176.094 0.021 0.000 1.028 155 V CA -0.637 61.669 62.300 0.011 0.000 0.860 155 V CB 1.998 33.823 31.823 0.003 0.000 0.991 155 V HN 0.212 nan 8.190 nan 0.000 0.427 156 V N 3.855 123.777 119.914 0.013 0.000 2.532 156 V HA 0.708 4.828 4.120 -0.000 0.000 0.295 156 V C 0.172 176.272 176.094 0.011 0.000 1.041 156 V CA -0.181 62.132 62.300 0.022 0.000 0.926 156 V CB 1.879 33.710 31.823 0.012 0.000 0.992 156 V HN 0.968 nan 8.190 nan 0.000 0.457 157 T N 5.162 119.735 114.554 0.033 0.000 2.952 157 T HA 0.484 4.834 4.350 -0.000 0.000 0.305 157 T C -2.596 172.104 174.700 0.000 0.000 1.064 157 T CA -0.718 61.371 62.100 -0.017 0.000 1.008 157 T CB 2.200 71.018 68.868 -0.083 0.000 1.078 157 T HN 0.571 nan 8.240 nan 0.000 0.459 158 P HA 0.000 nan 4.420 nan 0.000 0.216 158 P CA 0.000 63.086 63.100 -0.024 0.000 0.800 158 P CB 0.000 31.675 31.700 -0.041 0.000 0.726