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 3lgh_1_D DATA FIRST_RESID 64 DATA SEQUENCE KIAVLVVIYD HHQRELNQRM IDIQHASGTH VLCTTHIHMD EHNCLETIIL DATA SEQUENCE QGNSFEIQRL QLEIGGLRGV KFAKLTKA 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 64 K HA 0.000 nan 4.320 nan 0.000 0.000 64 K C 0.000 176.612 176.600 0.020 0.000 0.000 64 K CA 0.000 56.300 56.287 0.022 0.000 0.000 64 K CB 0.000 32.512 32.500 0.020 0.000 0.000 65 I N 1.992 122.570 120.570 0.014 0.000 2.385 65 I HA 0.617 4.744 4.170 -0.072 0.000 0.294 65 I C -1.064 175.055 176.117 0.003 0.000 0.988 65 I CA -0.507 60.797 61.300 0.006 0.000 1.265 65 I CB 1.640 39.642 38.000 0.003 0.000 1.388 65 I HN 0.628 nan 8.210 nan 0.000 0.480 66 A N 6.346 129.165 122.820 -0.002 0.000 2.515 66 A HA 0.830 5.106 4.320 -0.072 0.000 0.296 66 A C -1.637 175.943 177.584 -0.007 0.000 1.094 66 A CA -0.520 51.516 52.037 -0.002 0.000 0.718 66 A CB 1.931 20.930 19.000 -0.001 0.000 1.307 66 A HN 0.421 nan 8.150 nan 0.000 0.408 67 V N 1.196 121.109 119.914 -0.002 0.000 2.531 67 V HA 0.495 4.572 4.120 -0.072 0.000 0.301 67 V C -1.035 175.063 176.094 0.006 0.000 1.034 67 V CA -0.420 61.879 62.300 -0.002 0.000 0.865 67 V CB 1.374 33.199 31.823 0.002 0.000 0.995 67 V HN 0.801 nan 8.190 nan 0.000 0.424 68 L N 6.164 127.388 121.223 0.002 0.000 2.282 68 L HA 0.676 4.973 4.340 -0.072 0.000 0.288 68 L C -0.384 176.494 176.870 0.014 0.000 1.033 68 L CA 0.073 54.921 54.840 0.013 0.000 0.807 68 L CB 1.682 43.740 42.059 -0.000 0.000 1.209 68 L HN 0.482 nan 8.230 nan 0.000 0.423 69 V N 5.921 125.865 119.914 0.050 0.000 2.394 69 V HA 0.565 4.642 4.120 -0.072 0.000 0.282 69 V C -0.372 175.737 176.094 0.026 0.000 1.031 69 V CA -0.618 61.710 62.300 0.048 0.000 0.881 69 V CB 1.589 33.481 31.823 0.114 0.000 0.982 69 V HN 0.513 nan 8.190 nan 0.000 0.451 70 V N 6.255 126.116 119.914 -0.088 0.000 2.531 70 V HA 0.531 4.608 4.120 -0.072 0.000 0.301 70 V C -0.331 175.604 176.094 -0.265 0.000 1.034 70 V CA -0.437 61.764 62.300 -0.166 0.000 0.865 70 V CB 2.036 33.821 31.823 -0.063 0.000 0.995 70 V HN 0.675 nan 8.190 nan 0.000 0.424 71 I N 5.820 126.065 120.570 -0.541 0.000 2.404 71 I HA 0.613 4.740 4.170 -0.072 0.000 0.293 71 I C -0.780 175.215 176.117 -0.204 0.000 0.992 71 I CA -0.614 60.411 61.300 -0.459 0.000 1.149 71 I CB 1.609 39.197 38.000 -0.687 0.000 1.315 71 I HN 0.817 nan 8.210 nan 0.000 0.446 72 Y N 2.697 122.867 120.300 -0.217 0.000 2.644 72 Y HA 0.521 5.033 4.550 -0.063 0.000 0.338 72 Y C -0.832 175.020 175.900 -0.080 0.000 1.119 72 Y CA -1.587 56.432 58.100 -0.136 0.000 1.060 72 Y CB 0.683 39.075 38.460 -0.114 0.000 1.294 72 Y HN 0.402 nan 8.280 nan 0.000 0.472 73 D N 1.191 121.679 120.400 0.148 0.000 2.358 73 D HA 0.009 4.606 4.640 -0.072 0.000 0.258 73 D C 1.002 177.367 176.300 0.109 0.000 1.223 73 D CA 0.529 54.581 54.000 0.087 0.000 0.886 73 D CB 0.306 41.170 40.800 0.107 0.000 1.120 73 D HN 0.837 nan 8.370 nan 0.000 0.482 74 H N 3.726 122.691 119.070 -0.174 0.000 2.421 74 H HA -0.136 4.386 4.556 -0.057 0.000 0.298 74 H C 0.489 175.711 175.328 -0.177 0.000 1.087 74 H CA 1.463 57.353 56.048 -0.263 0.000 1.330 74 H CB 0.438 29.929 29.762 -0.452 0.000 1.388 74 H HN 0.651 nan 8.280 nan 0.000 0.526 75 H N -0.630 118.488 119.070 0.080 0.000 2.539 75 H HA 0.046 4.560 4.556 -0.070 0.000 0.269 75 H C 0.549 175.890 175.328 0.020 0.000 0.980 75 H CA -0.276 55.785 56.048 0.021 0.000 1.152 75 H CB 0.440 30.261 29.762 0.098 0.000 1.407 75 H HN 0.139 nan 8.280 nan 0.000 0.564 76 Q N 2.370 122.242 119.800 0.120 0.000 2.286 76 Q HA 0.058 4.355 4.340 -0.072 0.000 0.265 76 Q C -0.420 175.606 176.000 0.044 0.000 1.080 76 Q CA -0.005 55.846 55.803 0.081 0.000 0.906 76 Q CB 0.187 28.972 28.738 0.077 0.000 1.227 76 Q HN 0.323 nan 8.270 nan 0.000 0.409 77 R N 3.684 124.203 120.500 0.031 0.000 2.490 77 R HA 0.102 4.399 4.340 -0.072 0.000 0.280 77 R C 0.055 176.352 176.300 -0.004 0.000 1.077 77 R CA -0.309 55.798 56.100 0.011 0.000 1.065 77 R CB 0.654 30.961 30.300 0.011 0.000 1.003 77 R HN 0.723 nan 8.270 nan 0.000 0.470 78 E N 0.426 120.618 120.200 -0.014 0.000 3.673 78 E HA -0.237 4.070 4.350 -0.072 0.000 0.309 78 E C 0.829 177.403 176.600 -0.043 0.000 0.819 78 E CA 0.888 57.273 56.400 -0.026 0.000 1.111 78 E CB -1.136 28.551 29.700 -0.021 0.000 1.561 78 E HN 0.554 nan 8.360 nan 0.000 0.450 79 L N 1.391 122.583 121.223 -0.052 0.000 2.027 79 L HA -0.035 4.261 4.340 -0.072 0.000 0.206 79 L C 1.812 178.592 176.870 -0.150 0.000 1.074 79 L CA 2.558 57.336 54.840 -0.102 0.000 0.745 79 L CB -0.580 41.410 42.059 -0.115 0.000 0.898 79 L HN 0.037 nan 8.230 nan 0.000 0.433 80 N N -0.334 118.287 118.700 -0.132 0.000 2.036 80 N HA -0.280 4.417 4.740 -0.072 0.000 0.195 80 N C 1.841 177.309 175.510 -0.071 0.000 1.037 80 N CA 1.663 54.651 53.050 -0.103 0.000 0.855 80 N CB -0.371 38.096 38.487 -0.034 0.000 1.033 80 N HN 0.517 nan 8.380 nan 0.000 0.423 81 Q N 1.004 120.769 119.800 -0.059 0.000 2.014 81 Q HA -0.114 4.183 4.340 -0.072 0.000 0.207 81 Q C 1.937 177.904 176.000 -0.056 0.000 0.993 81 Q CA 1.858 57.628 55.803 -0.056 0.000 0.850 81 Q CB -0.236 28.473 28.738 -0.049 0.000 0.916 81 Q HN 0.295 nan 8.270 nan 0.000 0.417 82 R N -0.693 119.772 120.500 -0.059 0.000 2.113 82 R HA -0.171 4.126 4.340 -0.072 0.000 0.244 82 R C 2.494 178.760 176.300 -0.055 0.000 1.142 82 R CA 2.162 58.229 56.100 -0.055 0.000 0.953 82 R CB -0.427 29.837 30.300 -0.060 0.000 0.860 82 R HN 0.404 nan 8.270 nan 0.000 0.438 83 M N -0.206 119.346 119.600 -0.080 0.000 2.213 83 M HA -0.153 4.284 4.480 -0.072 0.000 0.263 83 M C 2.167 178.460 176.300 -0.012 0.000 1.062 83 M CA 1.542 56.799 55.300 -0.073 0.000 1.105 83 M CB -0.184 32.334 32.600 -0.136 0.000 1.385 83 M HN 0.164 nan 8.290 nan 0.000 0.417 84 I N -0.047 120.523 120.570 0.001 0.000 2.233 84 I HA -0.272 3.854 4.170 -0.072 0.000 0.243 84 I C 1.846 178.003 176.117 0.066 0.000 1.093 84 I CA 1.004 62.339 61.300 0.060 0.000 1.380 84 I CB -0.520 37.486 38.000 0.009 0.000 1.067 84 I HN 0.203 nan 8.210 nan 0.000 0.413 85 D N 1.235 121.626 120.400 -0.015 0.000 2.126 85 D HA -0.226 4.371 4.640 -0.072 0.000 0.190 85 D C 2.191 178.517 176.300 0.042 0.000 1.001 85 D CA 1.638 55.631 54.000 -0.011 0.000 0.841 85 D CB -0.380 40.403 40.800 -0.027 0.000 0.949 85 D HN 0.325 nan 8.370 nan 0.000 0.446 86 I N 0.516 121.100 120.570 0.023 0.000 2.208 86 I HA -0.300 3.827 4.170 -0.072 0.000 0.245 86 I C 2.410 178.549 176.117 0.036 0.000 1.097 86 I CA 1.250 62.560 61.300 0.017 0.000 1.363 86 I CB -0.206 37.788 38.000 -0.011 0.000 1.051 86 I HN 0.027 nan 8.210 nan 0.000 0.413 87 Q N -0.632 119.204 119.800 0.060 0.000 2.172 87 Q HA -0.158 4.139 4.340 -0.072 0.000 0.200 87 Q C 2.104 178.131 176.000 0.045 0.000 0.964 87 Q CA 0.989 56.818 55.803 0.043 0.000 0.855 87 Q CB -0.085 28.675 28.738 0.037 0.000 0.918 87 Q HN 0.618 nan 8.270 nan 0.000 0.444 88 H N -0.612 118.458 119.070 0.000 0.000 2.428 88 H HA 0.071 4.583 4.556 -0.073 0.000 0.296 88 H C 1.723 177.056 175.328 0.007 0.000 1.062 88 H CA 0.991 57.044 56.048 0.008 0.000 1.350 88 H CB 0.349 30.114 29.762 0.004 0.000 1.403 88 H HN 0.262 nan 8.280 nan 0.000 0.533 89 A N 0.750 123.639 122.820 0.116 0.000 2.167 89 A HA -0.015 4.262 4.320 -0.072 0.000 0.214 89 A C 1.508 179.112 177.584 0.033 0.000 1.151 89 A CA 0.109 52.183 52.037 0.061 0.000 0.735 89 A CB -0.068 18.956 19.000 0.040 0.000 0.802 89 A HN 0.169 nan 8.150 nan 0.000 0.467 90 S N -0.691 115.022 115.700 0.023 0.000 2.576 90 S HA 0.373 4.799 4.470 -0.072 0.000 0.276 90 S C 1.461 176.066 174.600 0.008 0.000 1.339 90 S CA 0.051 58.252 58.200 0.001 0.000 1.039 90 S CB 1.114 64.307 63.200 -0.011 0.000 0.902 90 S HN 0.478 nan 8.310 nan 0.000 0.516 91 G N 2.526 111.327 108.800 0.002 0.000 2.534 91 G HA2 0.035 3.952 3.960 -0.072 0.000 0.217 91 G HA3 0.035 3.952 3.960 -0.072 0.000 0.217 91 G C 0.738 175.656 174.900 0.029 0.000 1.128 91 G CA 0.854 45.967 45.100 0.022 0.000 0.784 91 G HN 0.876 nan 8.290 nan 0.000 0.542 92 T N -3.245 111.321 114.554 0.020 0.000 2.816 92 T HA 0.317 4.624 4.350 -0.072 0.000 0.282 92 T C -0.245 174.510 174.700 0.092 0.000 0.993 92 T CA -0.760 61.365 62.100 0.043 0.000 0.994 92 T CB 1.411 70.287 68.868 0.014 0.000 1.025 92 T HN 0.202 nan 8.240 nan 0.000 0.529 93 H N 0.395 119.452 119.070 -0.021 0.000 2.690 93 H HA 0.460 4.974 4.556 -0.070 0.000 0.289 93 H C -0.950 174.358 175.328 -0.033 0.000 1.089 93 H CA -0.867 55.164 56.048 -0.029 0.000 1.299 93 H CB 0.546 30.296 29.762 -0.019 0.000 1.405 93 H HN 0.366 nan 8.280 nan 0.000 0.463 94 V N 8.165 128.019 119.914 -0.100 0.000 2.408 94 V HA -0.034 4.043 4.120 -0.072 0.000 0.267 94 V C 1.384 177.281 176.094 -0.328 0.000 1.047 94 V CA -0.050 62.143 62.300 -0.178 0.000 0.937 94 V CB 0.975 32.737 31.823 -0.102 0.000 0.999 94 V HN 0.841 nan 8.190 nan 0.000 0.472 95 L N 4.308 125.330 121.223 -0.336 0.000 2.044 95 L HA 0.086 4.382 4.340 -0.072 0.000 0.205 95 L C 0.941 177.719 176.870 -0.153 0.000 1.075 95 L CA 1.101 55.752 54.840 -0.314 0.000 0.747 95 L CB -0.057 41.865 42.059 -0.229 0.000 0.903 95 L HN 0.889 nan 8.230 nan 0.000 0.435 96 C N -3.062 116.181 119.300 -0.095 0.000 3.253 96 C HA 0.565 4.982 4.460 -0.072 0.000 0.342 96 C C -0.186 174.801 174.990 -0.006 0.000 1.306 96 C CA -0.722 58.273 59.018 -0.038 0.000 1.207 96 C CB 1.031 28.759 27.740 -0.021 0.000 1.479 96 C HN 0.326 nan 8.230 nan 0.000 0.469 97 T N -0.598 113.982 114.554 0.043 0.000 2.907 97 T HA 0.835 5.142 4.350 -0.072 0.000 0.292 97 T C -0.658 174.135 174.700 0.155 0.000 1.043 97 T CA -0.188 61.965 62.100 0.088 0.000 1.003 97 T CB 1.887 70.849 68.868 0.156 0.000 1.084 97 T HN 1.108 nan 8.240 nan 0.000 0.483 98 T N 2.330 116.967 114.554 0.138 0.000 2.861 98 T HA 0.495 4.802 4.350 -0.072 0.000 0.287 98 T C -1.184 173.611 174.700 0.159 0.000 1.003 98 T CA -0.640 61.561 62.100 0.168 0.000 0.977 98 T CB 0.840 69.750 68.868 0.070 0.000 0.996 98 T HN 0.725 nan 8.240 nan 0.000 0.448 99 H N 2.515 121.602 119.070 0.028 0.000 2.529 99 H HA 0.604 5.112 4.556 -0.079 0.000 0.348 99 H C -0.581 174.752 175.328 0.010 0.000 1.079 99 H CA -0.824 55.238 56.048 0.024 0.000 1.198 99 H CB 1.873 31.663 29.762 0.047 0.000 1.521 99 H HN 0.512 nan 8.280 nan 0.000 0.514 100 I N -1.340 119.263 120.570 0.055 0.000 2.828 100 I HA 0.312 4.439 4.170 -0.072 0.000 0.302 100 I C -0.581 175.511 176.117 -0.042 0.000 1.101 100 I CA -1.048 60.284 61.300 0.053 0.000 1.031 100 I CB 1.647 39.667 38.000 0.034 0.000 1.231 100 I HN 0.418 nan 8.210 nan 0.000 0.427 101 H N 4.289 123.310 119.070 -0.081 0.000 2.819 101 H HA 0.359 4.896 4.556 -0.031 0.000 0.303 101 H C 0.576 175.817 175.328 -0.144 0.000 1.058 101 H CA 0.152 56.105 56.048 -0.158 0.000 1.471 101 H CB 1.217 30.865 29.762 -0.190 0.000 1.480 101 H HN 0.671 nan 8.280 nan 0.000 0.517 102 M N 1.671 121.220 119.600 -0.085 0.000 2.193 102 M HA -0.006 4.431 4.480 -0.072 0.000 0.265 102 M C 0.108 176.374 176.300 -0.057 0.000 1.071 102 M CA 1.437 56.695 55.300 -0.069 0.000 1.140 102 M CB 0.222 32.767 32.600 -0.092 0.000 1.369 102 M HN 0.759 nan 8.290 nan 0.000 0.423 103 D N -2.105 118.244 120.400 -0.086 0.000 3.557 103 D HA -0.001 4.596 4.640 -0.072 0.000 0.331 103 D C 0.234 176.423 176.300 -0.184 0.000 1.442 103 D CA -0.470 53.471 54.000 -0.098 0.000 0.971 103 D CB -0.200 40.565 40.800 -0.059 0.000 1.423 103 D HN -0.001 nan 8.370 nan 0.000 0.604 104 E N -0.390 119.667 120.200 -0.240 0.000 2.435 104 E HA -0.078 4.229 4.350 -0.072 0.000 0.195 104 E C 0.513 176.811 176.600 -0.502 0.000 1.029 104 E CA 1.226 57.398 56.400 -0.380 0.000 0.865 104 E CB -0.347 29.140 29.700 -0.355 0.000 0.833 104 E HN 0.690 nan 8.360 nan 0.000 0.510 105 H N -0.580 118.406 119.070 -0.141 0.000 2.927 105 H HA 0.305 4.823 4.556 -0.064 0.000 0.255 105 H C 0.002 175.234 175.328 -0.159 0.000 0.974 105 H CA -0.179 55.797 56.048 -0.120 0.000 1.199 105 H CB 0.625 30.386 29.762 -0.001 0.000 1.447 105 H HN -0.026 nan 8.280 nan 0.000 0.467 106 N N 0.534 119.175 118.700 -0.100 0.000 2.296 106 N HA 0.264 4.961 4.740 -0.072 0.000 0.294 106 N C -1.300 174.001 175.510 -0.348 0.000 1.033 106 N CA -0.254 52.679 53.050 -0.195 0.000 0.839 106 N CB 2.329 40.738 38.487 -0.129 0.000 1.395 106 N HN 0.070 nan 8.380 nan 0.000 0.479 107 C N 1.540 120.483 119.300 -0.595 0.000 2.365 107 C HA 0.597 5.013 4.460 -0.072 0.000 0.349 107 C C 0.412 175.041 174.990 -0.602 0.000 1.191 107 C CA -0.724 57.865 59.018 -0.715 0.000 2.114 107 C CB 0.759 27.845 27.740 -1.090 0.000 2.367 107 C HN 0.620 nan 8.230 nan 0.000 0.530 108 L N 2.254 123.258 121.223 -0.365 0.000 2.346 108 L HA 0.593 4.890 4.340 -0.072 0.000 0.276 108 L C -0.374 176.380 176.870 -0.195 0.000 1.006 108 L CA 0.119 54.811 54.840 -0.247 0.000 0.817 108 L CB 1.127 43.092 42.059 -0.157 0.000 1.272 108 L HN 0.768 nan 8.230 nan 0.000 0.421 109 E N 2.364 122.465 120.200 -0.166 0.000 2.224 109 E HA 0.382 4.689 4.350 -0.072 0.000 0.265 109 E C -1.497 175.022 176.600 -0.135 0.000 0.878 109 E CA -0.595 55.669 56.400 -0.227 0.000 0.759 109 E CB 1.898 31.421 29.700 -0.296 0.000 1.164 109 E HN 0.550 nan 8.360 nan 0.000 0.414 110 T N 5.020 119.512 114.554 -0.104 0.000 2.756 110 T HA 0.429 4.736 4.350 -0.072 0.000 0.290 110 T C -0.132 174.543 174.700 -0.041 0.000 0.985 110 T CA -0.342 61.728 62.100 -0.049 0.000 0.955 110 T CB 0.075 68.930 68.868 -0.022 0.000 0.930 110 T HN 0.335 nan 8.240 nan 0.000 0.451 111 I N 4.546 125.094 120.570 -0.037 0.000 2.339 111 I HA 0.456 4.583 4.170 -0.072 0.000 0.290 111 I C -0.196 175.904 176.117 -0.028 0.000 0.994 111 I CA -0.677 60.606 61.300 -0.029 0.000 1.191 111 I CB 1.292 39.273 38.000 -0.033 0.000 1.343 111 I HN 0.452 nan 8.210 nan 0.000 0.458 112 I N 7.654 128.203 120.570 -0.036 0.000 2.354 112 I HA 0.498 4.625 4.170 -0.072 0.000 0.292 112 I C -0.463 175.613 176.117 -0.069 0.000 0.989 112 I CA -0.669 60.606 61.300 -0.043 0.000 1.188 112 I CB 1.188 39.163 38.000 -0.041 0.000 1.342 112 I HN 0.432 nan 8.210 nan 0.000 0.457 113 L N 3.356 124.546 121.223 -0.056 0.000 2.424 113 L HA 0.682 4.979 4.340 -0.072 0.000 0.258 113 L C -1.230 175.619 176.870 -0.035 0.000 0.995 113 L CA -0.880 53.921 54.840 -0.064 0.000 0.821 113 L CB 1.993 44.025 42.059 -0.045 0.000 1.383 113 L HN 0.487 nan 8.230 nan 0.000 0.410 114 Q N 0.468 120.257 119.800 -0.018 0.000 2.342 114 Q HA 0.849 5.146 4.340 -0.072 0.000 0.267 114 Q C -0.459 175.575 176.000 0.058 0.000 1.038 114 Q CA -0.648 55.174 55.803 0.032 0.000 0.832 114 Q CB 2.654 31.432 28.738 0.067 0.000 1.323 114 Q HN 1.062 nan 8.270 nan 0.000 0.448 115 G N 1.297 110.126 108.800 0.049 0.000 2.320 115 G HA2 0.087 4.004 3.960 -0.072 0.000 0.297 115 G HA3 0.087 4.004 3.960 -0.072 0.000 0.297 115 G C -1.645 173.284 174.900 0.049 0.000 1.344 115 G CA -1.100 44.031 45.100 0.051 0.000 0.851 115 G HN 0.741 nan 8.290 nan 0.000 0.567 116 N N -0.742 117.995 118.700 0.063 0.000 2.503 116 N HA 0.358 5.055 4.740 -0.072 0.000 0.267 116 N C 1.448 177.008 175.510 0.082 0.000 1.214 116 N CA 0.407 53.504 53.050 0.078 0.000 0.959 116 N CB 1.502 40.053 38.487 0.107 0.000 1.142 116 N HN 0.596 nan 8.380 nan 0.000 0.455 117 S N 0.625 116.375 115.700 0.084 0.000 2.419 117 S HA -0.239 4.187 4.470 -0.072 0.000 0.235 117 S C 1.320 175.978 174.600 0.098 0.000 1.019 117 S CA 0.756 59.001 58.200 0.074 0.000 0.982 117 S CB -0.861 62.380 63.200 0.069 0.000 0.789 117 S HN 0.651 nan 8.310 nan 0.000 0.490 118 F N 2.668 122.623 119.950 0.008 0.000 2.128 118 F HA -0.020 4.465 4.527 -0.071 0.000 0.295 118 F C 2.432 178.237 175.800 0.009 0.000 1.100 118 F CA 1.404 59.409 58.000 0.008 0.000 1.260 118 F CB -0.128 38.877 39.000 0.007 0.000 1.009 118 F HN 0.010 nan 8.300 nan 0.000 0.476 119 E N 0.915 121.023 120.200 -0.153 0.000 2.106 119 E HA -0.150 4.157 4.350 -0.072 0.000 0.192 119 E C 2.388 178.881 176.600 -0.177 0.000 0.984 119 E CA 1.342 57.598 56.400 -0.240 0.000 0.806 119 E CB -0.383 29.296 29.700 -0.035 0.000 0.750 119 E HN 0.555 nan 8.360 nan 0.000 0.458 120 I N 1.072 121.589 120.570 -0.089 0.000 2.179 120 I HA -0.273 3.854 4.170 -0.072 0.000 0.242 120 I C 2.557 178.623 176.117 -0.085 0.000 1.088 120 I CA 0.975 62.238 61.300 -0.063 0.000 1.357 120 I CB -0.235 37.753 38.000 -0.021 0.000 1.051 120 I HN 0.026 nan 8.210 nan 0.000 0.409 121 Q N 0.431 120.171 119.800 -0.101 0.000 2.124 121 Q HA -0.230 4.066 4.340 -0.072 0.000 0.202 121 Q C 2.288 178.206 176.000 -0.136 0.000 0.977 121 Q CA 1.452 57.200 55.803 -0.092 0.000 0.850 121 Q CB -0.347 28.355 28.738 -0.060 0.000 0.901 121 Q HN 0.290 nan 8.270 nan 0.000 0.429 122 R N 0.615 120.965 120.500 -0.250 0.000 2.092 122 R HA -0.073 4.224 4.340 -0.072 0.000 0.231 122 R C 2.098 178.312 176.300 -0.143 0.000 1.119 122 R CA 0.706 56.660 56.100 -0.243 0.000 0.970 122 R CB -0.775 29.276 30.300 -0.414 0.000 0.864 122 R HN 0.225 nan 8.270 nan 0.000 0.440 123 L N 0.811 121.959 121.223 -0.125 0.000 2.046 123 L HA -0.155 4.142 4.340 -0.072 0.000 0.208 123 L C 2.425 179.263 176.870 -0.053 0.000 1.077 123 L CA 2.115 56.910 54.840 -0.076 0.000 0.747 123 L CB -0.608 41.414 42.059 -0.062 0.000 0.896 123 L HN 0.411 nan 8.230 nan 0.000 0.432 124 Q N -1.199 118.573 119.800 -0.047 0.000 2.084 124 Q HA -0.199 4.098 4.340 -0.072 0.000 0.202 124 Q C 2.119 178.108 176.000 -0.018 0.000 0.978 124 Q CA 1.423 57.213 55.803 -0.022 0.000 0.844 124 Q CB -0.052 28.680 28.738 -0.010 0.000 0.898 124 Q HN 0.447 nan 8.270 nan 0.000 0.426 125 L N 1.105 122.308 121.223 -0.032 0.000 2.017 125 L HA -0.150 4.147 4.340 -0.072 0.000 0.208 125 L C 2.259 179.115 176.870 -0.024 0.000 1.073 125 L CA 1.823 56.649 54.840 -0.024 0.000 0.745 125 L CB -1.250 40.790 42.059 -0.033 0.000 0.894 125 L HN 0.371 nan 8.230 nan 0.000 0.432 126 E N -0.248 119.930 120.200 -0.037 0.000 2.077 126 E HA -0.221 4.086 4.350 -0.072 0.000 0.193 126 E C 2.293 178.874 176.600 -0.031 0.000 0.989 126 E CA 1.163 57.543 56.400 -0.034 0.000 0.800 126 E CB -0.033 29.643 29.700 -0.041 0.000 0.746 126 E HN 0.441 nan 8.360 nan 0.000 0.452 127 I N 0.578 121.128 120.570 -0.034 0.000 2.233 127 I HA -0.137 3.990 4.170 -0.072 0.000 0.243 127 I C 2.565 178.667 176.117 -0.025 0.000 1.093 127 I CA 1.081 62.357 61.300 -0.039 0.000 1.380 127 I CB -0.442 37.530 38.000 -0.046 0.000 1.067 127 I HN 0.128 nan 8.210 nan 0.000 0.413 128 G N 0.290 109.087 108.800 -0.005 0.000 2.485 128 G HA2 -0.221 3.696 3.960 -0.072 0.000 0.221 128 G HA3 -0.221 3.696 3.960 -0.072 0.000 0.221 128 G C 1.653 176.561 174.900 0.014 0.000 1.115 128 G CA 0.924 46.036 45.100 0.019 0.000 0.751 128 G HN 0.529 nan 8.290 nan 0.000 0.567 129 G N 0.039 108.839 108.800 0.000 0.000 2.551 129 G HA2 0.238 4.155 3.960 -0.072 0.000 0.216 129 G HA3 0.238 4.155 3.960 -0.072 0.000 0.216 129 G C 0.794 175.692 174.900 -0.004 0.000 1.137 129 G CA -0.397 44.704 45.100 0.001 0.000 0.798 129 G HN 0.399 nan 8.290 nan 0.000 0.536 130 L N 0.924 122.138 121.223 -0.015 0.000 2.499 130 L HA 0.194 4.491 4.340 -0.072 0.000 0.281 130 L C 1.135 177.998 176.870 -0.011 0.000 1.234 130 L CA -0.475 54.352 54.840 -0.022 0.000 0.839 130 L CB 0.471 42.501 42.059 -0.048 0.000 1.104 130 L HN 0.290 nan 8.230 nan 0.000 0.500 131 R N 1.275 121.769 120.500 -0.009 0.000 2.308 131 R HA 0.484 4.781 4.340 -0.072 0.000 0.305 131 R C 0.638 176.944 176.300 0.011 0.000 1.053 131 R CA 0.193 56.295 56.100 0.005 0.000 0.957 131 R CB 0.888 31.192 30.300 0.007 0.000 1.022 131 R HN 0.835 nan 8.270 nan 0.000 0.461 132 G N 1.728 110.546 108.800 0.030 0.000 2.213 132 G HA2 -0.257 3.660 3.960 -0.072 0.000 0.236 132 G HA3 -0.257 3.660 3.960 -0.072 0.000 0.236 132 G C -0.098 174.847 174.900 0.075 0.000 0.991 132 G CA -0.024 45.110 45.100 0.056 0.000 0.629 132 G HN 0.519 nan 8.290 nan 0.000 0.517 133 V N 2.703 122.641 119.914 0.039 0.000 2.427 133 V HA 0.306 4.383 4.120 -0.072 0.000 0.268 133 V C 1.510 177.626 176.094 0.037 0.000 1.046 133 V CA 0.072 62.394 62.300 0.036 0.000 0.970 133 V CB 1.425 33.245 31.823 -0.006 0.000 1.001 133 V HN 0.224 nan 8.190 nan 0.000 0.476 134 K N 4.823 125.229 120.400 0.011 0.000 2.062 134 K HA 0.107 4.383 4.320 -0.072 0.000 0.205 134 K C 0.189 176.880 176.600 0.152 0.000 1.051 134 K CA 1.162 57.472 56.287 0.039 0.000 0.941 134 K CB -0.066 32.424 32.500 -0.018 0.000 0.719 134 K HN 0.705 nan 8.250 nan 0.000 0.440 135 F N -3.051 116.918 119.950 0.030 0.000 2.799 135 F HA 0.578 5.064 4.527 -0.069 0.000 0.316 135 F C -2.133 173.676 175.800 0.015 0.000 1.155 135 F CA -1.937 56.073 58.000 0.016 0.000 0.916 135 F CB 0.826 39.831 39.000 0.008 0.000 1.294 135 F HN -0.178 nan 8.300 nan 0.000 0.447 136 A N 2.645 125.703 122.820 0.396 0.000 2.522 136 A HA 0.671 4.948 4.320 -0.072 0.000 0.285 136 A C -1.292 176.447 177.584 0.258 0.000 1.198 136 A CA -0.697 51.481 52.037 0.235 0.000 0.742 136 A CB 0.908 19.963 19.000 0.092 0.000 1.176 136 A HN 0.825 nan 8.150 nan 0.000 0.444 137 K N 2.019 122.604 120.400 0.307 0.000 2.206 137 K HA 0.646 4.923 4.320 -0.072 0.000 0.264 137 K C -1.261 175.394 176.600 0.091 0.000 0.967 137 K CA -0.590 55.793 56.287 0.160 0.000 0.844 137 K CB 1.248 33.833 32.500 0.141 0.000 1.099 137 K HN 0.570 nan 8.250 nan 0.000 0.441 138 L N 2.990 124.240 121.223 0.044 0.000 2.317 138 L HA 0.474 4.771 4.340 -0.072 0.000 0.281 138 L C -0.964 175.916 176.870 0.016 0.000 1.024 138 L CA 0.253 55.109 54.840 0.026 0.000 0.810 138 L CB 1.996 44.064 42.059 0.015 0.000 1.240 138 L HN 0.616 nan 8.230 nan 0.000 0.427 139 T N 4.430 118.993 114.554 0.015 0.000 2.841 139 T HA 0.525 4.832 4.350 -0.072 0.000 0.283 139 T C -0.737 173.967 174.700 0.007 0.000 1.000 139 T CA -0.712 61.394 62.100 0.009 0.000 0.977 139 T CB 1.253 70.127 68.868 0.011 0.000 0.979 139 T HN 0.444 nan 8.240 nan 0.000 0.446 140 K N 1.386 121.790 120.400 0.006 0.000 2.324 140 K HA 0.835 5.112 4.320 -0.072 0.000 0.253 140 K C -0.696 175.908 176.600 0.007 0.000 0.932 140 K CA -0.739 55.552 56.287 0.007 0.000 0.799 140 K CB 2.293 34.799 32.500 0.009 0.000 1.154 140 K HN 0.681 nan 8.250 nan 0.000 0.425 141 A N 0.000 122.824 122.820 0.007 0.000 2.254 141 A HA 0.000 4.277 4.320 -0.072 0.000 0.244 141 A CA 0.000 52.041 52.037 0.007 0.000 0.836 141 A CB 0.000 19.003 19.000 0.006 0.000 0.831 141 A HN 0.000 nan 8.150 nan 0.000 0.486