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 3m9e_1_F DATA FIRST_RESID 104 DATA SEQUENCE ELCVVCGDKA TGYHYRCITC EGCKGFFRRT IQKSLHPSYS CKYEGKCIID DATA SEQUENCE KVTRNQCQEC RFKKCIYVGM ATDLVLDDSK RLAKRKLIEE NREKRRR 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 104 E HA 0.000 nan 4.350 nan 0.000 0.291 104 E C 0.000 176.571 176.600 -0.049 0.000 1.382 104 E CA 0.000 56.366 56.400 -0.057 0.000 0.976 104 E CB 0.000 29.675 29.700 -0.042 0.000 0.812 105 L N 1.454 122.647 121.223 -0.050 0.000 2.365 105 L HA 0.470 4.810 4.340 0.000 0.000 0.273 105 L C 0.274 177.122 176.870 -0.038 0.000 1.000 105 L CA -0.923 53.897 54.840 -0.035 0.000 0.819 105 L CB 2.280 44.324 42.059 -0.025 0.000 1.284 105 L HN 0.244 nan 8.230 nan 0.000 0.418 106 C N 2.908 122.196 119.300 -0.021 0.000 2.590 106 C HA 0.069 4.529 4.460 0.000 0.000 0.411 106 C C 1.984 176.968 174.990 -0.011 0.000 1.420 106 C CA -0.178 58.833 59.018 -0.011 0.000 1.643 106 C CB 0.035 27.780 27.740 0.009 0.000 2.528 106 C HN 0.705 nan 8.230 nan 0.000 0.606 107 V N 5.326 125.231 119.914 -0.016 0.000 2.970 107 V HA -0.025 4.096 4.120 0.000 0.000 0.260 107 V C 1.700 177.804 176.094 0.017 0.000 1.100 107 V CA 1.796 64.091 62.300 -0.007 0.000 1.122 107 V CB -0.936 30.873 31.823 -0.024 0.000 0.721 107 V HN 0.784 nan 8.190 nan 0.000 0.483 108 V N 0.725 120.650 119.914 0.019 0.000 2.379 108 V HA -0.133 3.987 4.120 0.000 0.000 0.243 108 V C 2.484 178.589 176.094 0.018 0.000 1.035 108 V CA 2.003 64.322 62.300 0.032 0.000 1.035 108 V CB 0.098 31.945 31.823 0.040 0.000 0.673 108 V HN 0.885 nan 8.190 nan 0.000 0.457 109 C N -1.361 117.942 119.300 0.006 0.000 3.724 109 C HA 0.661 5.121 4.460 0.000 0.000 0.327 109 C C 1.843 176.828 174.990 -0.009 0.000 1.490 109 C CA 0.095 59.107 59.018 -0.009 0.000 1.825 109 C CB 0.291 28.018 27.740 -0.021 0.000 2.613 109 C HN 0.939 nan 8.230 nan 0.000 0.692 110 G N 2.476 111.273 108.800 -0.005 0.000 2.162 110 G HA2 -0.197 3.764 3.960 0.000 0.000 0.260 110 G HA3 -0.197 3.764 3.960 0.000 0.000 0.260 110 G C -0.330 174.565 174.900 -0.009 0.000 0.976 110 G CA 0.837 45.932 45.100 -0.008 0.000 0.655 110 G HN 0.967 nan 8.290 nan 0.000 0.533 111 D N -0.225 120.171 120.400 -0.007 0.000 2.506 111 D HA 0.521 5.161 4.640 0.000 0.000 0.272 111 D C 0.557 176.854 176.300 -0.004 0.000 1.214 111 D CA -0.908 53.089 54.000 -0.006 0.000 1.067 111 D CB 0.429 41.226 40.800 -0.005 0.000 1.117 111 D HN 0.093 nan 8.370 nan 0.000 0.578 112 K N -0.375 120.023 120.400 -0.003 0.000 2.466 112 K HA 0.320 4.640 4.320 0.000 0.000 0.278 112 K C -0.583 176.019 176.600 0.004 0.000 1.048 112 K CA -0.057 56.229 56.287 -0.003 0.000 1.088 112 K CB -0.276 32.224 32.500 0.000 0.000 0.884 112 K HN 0.485 nan 8.250 nan 0.000 0.478 113 A N 3.485 126.301 122.820 -0.007 0.000 2.302 113 A HA 0.336 4.656 4.320 0.000 0.000 0.285 113 A C 0.378 177.967 177.584 0.009 0.000 1.105 113 A CA -0.107 51.930 52.037 -0.000 0.000 0.816 113 A CB 0.382 19.355 19.000 -0.046 0.000 1.067 113 A HN 0.863 nan 8.150 nan 0.000 0.489 114 T N -1.139 113.455 114.554 0.066 0.000 3.293 114 T HA 0.553 4.903 4.350 0.000 0.000 0.276 114 T C 0.694 175.416 174.700 0.035 0.000 1.003 114 T CA 0.485 62.638 62.100 0.088 0.000 0.916 114 T CB -0.744 68.223 68.868 0.165 0.000 1.134 114 T HN 2.488 nan 8.240 nan 0.000 0.530 115 G N 0.913 109.637 108.800 -0.126 0.000 2.466 115 G HA2 -0.041 3.919 3.960 0.000 0.000 0.316 115 G HA3 -0.041 3.919 3.960 0.000 0.000 0.316 115 G C -1.141 173.430 174.900 -0.547 0.000 1.270 115 G CA -1.198 43.727 45.100 -0.292 0.000 0.982 115 G HN 0.325 nan 8.290 nan 0.000 0.506 116 Y N 1.552 121.591 120.300 -0.435 0.000 2.336 116 Y HA 0.593 5.144 4.550 0.000 0.000 0.331 116 Y C 1.039 176.470 175.900 -0.782 0.000 1.211 116 Y CA 0.552 58.396 58.100 -0.426 0.000 1.346 116 Y CB 1.076 39.391 38.460 -0.241 0.000 1.271 116 Y HN 0.506 nan 8.280 nan 0.000 0.538 117 H N 3.175 122.284 119.070 0.065 0.000 3.149 117 H HA 0.139 4.695 4.556 0.000 0.000 0.334 117 H C -1.040 174.265 175.328 -0.040 0.000 1.000 117 H CA -1.516 54.468 56.048 -0.107 0.000 1.415 117 H CB 0.632 30.405 29.762 0.018 0.000 1.819 117 H HN 0.767 nan 8.280 nan 0.000 0.486 118 Y N 1.543 121.940 120.300 0.162 0.000 3.589 118 Y HA -0.348 4.203 4.550 0.001 0.000 0.218 118 Y C 0.987 176.893 175.900 0.011 0.000 1.234 118 Y CA 0.861 59.012 58.100 0.086 0.000 1.576 118 Y CB -1.923 36.577 38.460 0.067 0.000 1.487 118 Y HN 0.814 nan 8.280 nan 0.000 0.616 119 R N -4.393 116.161 120.500 0.089 0.000 3.919 119 R HA -0.194 4.146 4.340 0.000 0.000 0.412 119 R C -0.563 175.840 176.300 0.171 0.000 1.102 119 R CA 0.914 57.056 56.100 0.070 0.000 1.082 119 R CB -2.133 28.180 30.300 0.022 0.000 1.671 119 R HN 0.396 nan 8.270 nan 0.000 0.540 120 C N 0.806 120.226 119.300 0.199 0.000 2.797 120 C HA 0.525 4.985 4.460 0.000 0.000 0.306 120 C C 0.447 175.427 174.990 -0.018 0.000 1.207 120 C CA -1.041 58.045 59.018 0.113 0.000 1.507 120 C CB 1.546 29.289 27.740 0.006 0.000 2.028 120 C HN 0.208 nan 8.230 nan 0.000 0.475 121 I N 3.998 124.456 120.570 -0.186 0.000 2.494 121 I HA 0.299 4.469 4.170 0.000 0.000 0.289 121 I C 0.738 176.801 176.117 -0.090 0.000 1.106 121 I CA 1.052 62.172 61.300 -0.299 0.000 1.369 121 I CB -0.784 37.020 38.000 -0.326 0.000 1.410 121 I HN 0.908 nan 8.210 nan 0.000 0.523 122 T N 2.755 117.318 114.554 0.014 0.000 2.864 122 T HA 0.531 4.881 4.350 0.000 0.000 0.299 122 T C 0.006 174.803 174.700 0.162 0.000 1.166 122 T CA -0.952 61.217 62.100 0.115 0.000 1.007 122 T CB 1.817 70.799 68.868 0.189 0.000 1.219 122 T HN 0.677 nan 8.240 nan 0.000 0.506 123 C N 0.797 120.156 119.300 0.098 0.000 2.470 123 C HA 0.588 5.048 4.460 0.000 0.000 0.350 123 C C 1.956 176.973 174.990 0.045 0.000 1.341 123 C CA -0.594 58.468 59.018 0.073 0.000 2.440 123 C CB -0.062 27.702 27.740 0.040 0.000 2.295 123 C HN 0.921 nan 8.230 nan 0.000 0.645 124 E N 0.921 121.130 120.200 0.015 0.000 2.153 124 E HA -0.036 4.314 4.350 0.000 0.000 0.194 124 E C 2.234 178.849 176.600 0.025 0.000 0.988 124 E CA 1.817 58.202 56.400 -0.025 0.000 0.811 124 E CB -0.864 28.834 29.700 -0.003 0.000 0.746 124 E HN 1.003 nan 8.360 nan 0.000 0.466 125 G N 0.771 109.599 108.800 0.046 0.000 2.433 125 G HA2 -0.282 3.678 3.960 0.000 0.000 0.216 125 G HA3 -0.282 3.678 3.960 0.000 0.000 0.216 125 G C 1.908 176.891 174.900 0.139 0.000 1.186 125 G CA 1.139 46.282 45.100 0.072 0.000 0.779 125 G HN 0.341 nan 8.290 nan 0.000 0.543 126 C N 0.460 119.838 119.300 0.130 0.000 2.435 126 C HA 0.097 4.557 4.460 0.000 0.000 0.279 126 C C 2.727 177.903 174.990 0.311 0.000 1.321 126 C CA 0.976 60.128 59.018 0.224 0.000 1.752 126 C CB -0.547 27.283 27.740 0.151 0.000 1.959 126 C HN 0.625 nan 8.230 nan 0.000 0.500 127 K N 1.379 121.901 120.400 0.204 0.000 2.026 127 K HA -0.102 4.218 4.320 0.000 0.000 0.208 127 K C 2.145 178.908 176.600 0.272 0.000 1.048 127 K CA 2.018 58.450 56.287 0.241 0.000 0.929 127 K CB -0.647 31.793 32.500 -0.100 0.000 0.713 127 K HN 0.447 nan 8.250 nan 0.000 0.439 128 G N 0.757 109.668 108.800 0.186 0.000 2.418 128 G HA2 -0.273 3.687 3.960 0.000 0.000 0.217 128 G HA3 -0.273 3.687 3.960 0.000 0.000 0.217 128 G C 1.340 176.363 174.900 0.204 0.000 1.158 128 G CA 0.649 45.849 45.100 0.167 0.000 0.771 128 G HN 0.396 nan 8.290 nan 0.000 0.545 129 F N 0.959 120.983 119.950 0.123 0.000 2.043 129 F HA -0.070 4.457 4.527 0.000 0.000 0.297 129 F C 2.199 178.113 175.800 0.190 0.000 1.121 129 F CA 1.727 59.814 58.000 0.146 0.000 1.199 129 F CB -0.588 38.507 39.000 0.158 0.000 0.968 129 F HN 0.145 nan 8.300 nan 0.000 0.478 130 F N 1.084 121.070 119.950 0.060 0.000 2.134 130 F HA -0.122 4.405 4.527 0.000 0.000 0.299 130 F C 2.715 178.382 175.800 -0.221 0.000 1.097 130 F CA 2.071 60.027 58.000 -0.074 0.000 1.264 130 F CB -0.705 38.296 39.000 0.003 0.000 1.001 130 F HN -0.059 nan 8.300 nan 0.000 0.479 131 R N 0.916 121.327 120.500 -0.148 0.000 2.082 131 R HA -0.233 4.108 4.340 0.000 0.000 0.234 131 R C 2.603 178.758 176.300 -0.243 0.000 1.136 131 R CA 2.355 58.312 56.100 -0.238 0.000 0.935 131 R CB -0.470 29.859 30.300 0.048 0.000 0.842 131 R HN 0.450 nan 8.270 nan 0.000 0.430 132 R N -0.571 119.833 120.500 -0.160 0.000 2.115 132 R HA -0.031 4.309 4.340 0.000 0.000 0.230 132 R C 1.828 177.983 176.300 -0.241 0.000 1.111 132 R CA 1.755 57.765 56.100 -0.149 0.000 0.976 132 R CB -0.712 29.548 30.300 -0.066 0.000 0.870 132 R HN 0.122 nan 8.270 nan 0.000 0.445 133 T N 1.924 116.251 114.554 -0.377 0.000 2.652 133 T HA -0.071 4.279 4.350 0.000 0.000 0.267 133 T C 1.900 176.368 174.700 -0.386 0.000 1.039 133 T CA 1.462 63.288 62.100 -0.456 0.000 1.153 133 T CB -0.065 68.411 68.868 -0.654 0.000 0.863 133 T HN 0.095 nan 8.240 nan 0.000 0.428 134 I N 1.142 121.435 120.570 -0.461 0.000 2.233 134 I HA -0.078 4.092 4.170 0.000 0.000 0.243 134 I C 2.602 178.585 176.117 -0.223 0.000 1.093 134 I CA 1.147 62.228 61.300 -0.365 0.000 1.380 134 I CB -1.420 36.248 38.000 -0.552 0.000 1.067 134 I HN 0.329 nan 8.210 nan 0.000 0.413 135 Q N 1.103 120.772 119.800 -0.218 0.000 2.045 135 Q HA -0.224 4.116 4.340 0.000 0.000 0.206 135 Q C 1.788 177.720 176.000 -0.115 0.000 0.991 135 Q CA 1.990 57.715 55.803 -0.131 0.000 0.851 135 Q CB 0.109 28.786 28.738 -0.103 0.000 0.911 135 Q HN 0.438 nan 8.270 nan 0.000 0.418 136 K N -0.745 119.572 120.400 -0.137 0.000 2.374 136 K HA 0.103 4.423 4.320 0.000 0.000 0.196 136 K C 0.394 176.894 176.600 -0.166 0.000 1.023 136 K CA 0.519 56.730 56.287 -0.127 0.000 1.103 136 K CB 0.804 33.236 32.500 -0.113 0.000 0.848 136 K HN 0.084 nan 8.250 nan 0.000 0.528 137 S N 0.743 116.330 115.700 -0.190 0.000 3.812 137 S HA -0.122 4.348 4.470 0.000 0.000 0.341 137 S C 0.582 174.929 174.600 -0.422 0.000 1.057 137 S CA 0.048 58.105 58.200 -0.237 0.000 1.015 137 S CB -1.789 61.292 63.200 -0.198 0.000 0.893 137 S HN 0.353 nan 8.310 nan 0.000 0.476 138 L N 0.474 121.421 121.223 -0.460 0.000 2.341 138 L HA 0.049 4.389 4.340 0.000 0.000 0.214 138 L C 2.188 178.415 176.870 -1.072 0.000 1.115 138 L CA 1.236 55.697 54.840 -0.632 0.000 0.820 138 L CB -0.708 41.043 42.059 -0.513 0.000 0.944 138 L HN 0.826 nan 8.230 nan 0.000 0.452 139 H N -0.890 117.495 119.070 -1.142 0.000 2.390 139 H HA -0.122 4.434 4.556 0.000 0.000 0.298 139 H C -0.790 174.141 175.328 -0.661 0.000 1.106 139 H CA 0.919 56.200 56.048 -1.279 0.000 1.297 139 H CB -2.101 26.841 29.762 -1.367 0.000 1.375 139 H HN 0.225 nan 8.280 nan 0.000 0.509 140 P HA -0.118 nan 4.420 nan 0.000 0.222 140 P C 1.432 178.587 177.300 -0.242 0.000 1.147 140 P CA 1.970 64.850 63.100 -0.366 0.000 0.790 140 P CB 0.061 31.529 31.700 -0.386 0.000 0.780 141 S N -3.319 112.188 115.700 -0.322 0.000 2.558 141 S HA 0.007 4.478 4.470 0.000 0.000 0.217 141 S C 0.623 175.238 174.600 0.025 0.000 0.975 141 S CA -0.249 57.859 58.200 -0.152 0.000 0.912 141 S CB -0.900 62.206 63.200 -0.158 0.000 0.776 141 S HN -0.072 nan 8.310 nan 0.000 0.526 142 Y N 2.350 122.623 120.300 -0.045 0.000 2.411 142 Y HA 0.628 5.179 4.550 0.000 0.000 0.333 142 Y C 0.651 176.572 175.900 0.035 0.000 1.186 142 Y CA -1.584 56.525 58.100 0.015 0.000 1.381 142 Y CB 0.635 39.130 38.460 0.057 0.000 1.273 142 Y HN 0.190 nan 8.280 nan 0.000 0.546 143 S N 1.976 117.798 115.700 0.204 0.000 2.720 143 S HA 0.253 4.723 4.470 0.000 0.000 0.278 143 S C -1.023 173.626 174.600 0.082 0.000 1.172 143 S CA -0.769 57.502 58.200 0.118 0.000 1.019 143 S CB 0.292 63.532 63.200 0.066 0.000 1.049 143 S HN 0.859 nan 8.310 nan 0.000 0.483 144 C N 5.708 125.062 119.300 0.091 0.000 2.648 144 C HA 0.349 4.810 4.460 0.000 0.000 0.415 144 C C 1.462 176.453 174.990 0.000 0.000 1.366 144 C CA 0.119 59.186 59.018 0.081 0.000 1.756 144 C CB -0.905 26.905 27.740 0.117 0.000 2.549 144 C HN 1.035 nan 8.230 nan 0.000 0.597 145 K N 3.200 123.533 120.400 -0.111 0.000 2.487 145 K HA 0.114 4.435 4.320 0.000 0.000 0.192 145 K C -0.579 175.665 176.600 -0.593 0.000 1.027 145 K CA 0.851 56.904 56.287 -0.389 0.000 1.054 145 K CB 0.180 32.326 32.500 -0.590 0.000 0.824 145 K HN 0.758 nan 8.250 nan 0.000 0.510 146 Y N 0.286 120.595 120.300 0.014 0.000 2.876 146 Y HA 0.161 4.711 4.550 0.000 0.000 0.317 146 Y C -0.250 175.658 175.900 0.013 0.000 1.369 146 Y CA -1.692 56.414 58.100 0.009 0.000 1.101 146 Y CB 0.560 39.023 38.460 0.004 0.000 1.346 146 Y HN -0.138 nan 8.280 nan 0.000 0.505 147 E N -0.006 120.318 120.200 0.207 0.000 2.467 147 E HA 0.218 4.569 4.350 0.000 0.000 0.264 147 E C 0.322 176.989 176.600 0.111 0.000 1.020 147 E CA 0.532 57.001 56.400 0.114 0.000 0.945 147 E CB 0.219 29.964 29.700 0.075 0.000 0.942 147 E HN 0.784 nan 8.360 nan 0.000 0.449 148 G N 2.221 111.067 108.800 0.077 0.000 3.455 148 G HA2 -0.016 3.944 3.960 0.000 0.000 0.250 148 G HA3 -0.016 3.944 3.960 0.000 0.000 0.250 148 G C 0.079 175.004 174.900 0.042 0.000 1.071 148 G CA -0.249 44.895 45.100 0.073 0.000 1.812 148 G HN 0.351 nan 8.290 nan 0.000 0.643 149 K N 0.019 120.438 120.400 0.032 0.000 2.706 149 K HA 0.171 4.491 4.320 0.000 0.000 0.203 149 K C 0.133 176.721 176.600 -0.021 0.000 1.102 149 K CA -0.568 55.716 56.287 -0.006 0.000 1.058 149 K CB 0.544 33.036 32.500 -0.014 0.000 0.779 149 K HN 0.271 nan 8.250 nan 0.000 0.483 150 C N 1.756 121.052 119.300 -0.007 0.000 2.563 150 C HA 0.057 4.518 4.460 0.000 0.000 0.411 150 C C 0.994 175.958 174.990 -0.044 0.000 1.386 150 C CA -0.522 58.474 59.018 -0.037 0.000 1.703 150 C CB -0.762 26.973 27.740 -0.009 0.000 2.596 150 C HN 0.451 nan 8.230 nan 0.000 0.605 151 I N 4.920 125.454 120.570 -0.060 0.000 2.471 151 I HA 0.137 4.307 4.170 0.000 0.000 0.286 151 I C 0.132 176.220 176.117 -0.048 0.000 1.079 151 I CA 0.427 61.696 61.300 -0.052 0.000 1.398 151 I CB 0.267 38.235 38.000 -0.054 0.000 1.403 151 I HN 0.414 nan 8.210 nan 0.000 0.530 152 I N 6.511 127.057 120.570 -0.039 0.000 2.347 152 I HA 0.233 4.403 4.170 0.000 0.000 0.283 152 I C -0.182 175.915 176.117 -0.035 0.000 1.058 152 I CA -0.384 60.891 61.300 -0.041 0.000 1.202 152 I CB 0.013 37.994 38.000 -0.033 0.000 1.386 152 I HN 0.562 nan 8.210 nan 0.000 0.475 153 D N 4.900 125.276 120.400 -0.040 0.000 2.689 153 D HA 0.318 4.959 4.640 0.000 0.000 0.255 153 D C 0.893 177.171 176.300 -0.038 0.000 1.113 153 D CA -0.716 53.265 54.000 -0.032 0.000 1.115 153 D CB 0.869 41.652 40.800 -0.028 0.000 1.334 153 D HN 0.310 nan 8.370 nan 0.000 0.621 154 K N -0.575 119.807 120.400 -0.030 0.000 2.288 154 K HA -0.029 4.291 4.320 0.000 0.000 0.201 154 K C 1.560 178.140 176.600 -0.034 0.000 1.048 154 K CA 1.081 57.350 56.287 -0.030 0.000 0.956 154 K CB -0.159 32.329 32.500 -0.020 0.000 0.746 154 K HN 0.210 nan 8.250 nan 0.000 0.461 155 V N 1.178 121.072 119.914 -0.033 0.000 2.878 155 V HA -0.033 4.087 4.120 0.000 0.000 0.250 155 V C 1.650 177.719 176.094 -0.041 0.000 1.075 155 V CA 1.699 63.980 62.300 -0.033 0.000 1.096 155 V CB -0.064 31.742 31.823 -0.027 0.000 0.724 155 V HN 0.621 nan 8.190 nan 0.000 0.467 156 T N -1.548 112.977 114.554 -0.048 0.000 3.105 156 T HA 0.126 4.476 4.350 0.000 0.000 0.253 156 T C 1.762 176.418 174.700 -0.073 0.000 1.047 156 T CA 0.367 62.434 62.100 -0.056 0.000 0.944 156 T CB -0.318 68.516 68.868 -0.057 0.000 1.016 156 T HN 0.703 nan 8.240 nan 0.000 0.544 157 R N 1.774 122.222 120.500 -0.086 0.000 2.159 157 R HA -0.005 4.335 4.340 0.000 0.000 0.237 157 R C 0.973 177.162 176.300 -0.184 0.000 1.131 157 R CA 1.287 57.307 56.100 -0.133 0.000 0.982 157 R CB -0.685 29.531 30.300 -0.140 0.000 0.868 157 R HN 0.266 nan 8.270 nan 0.000 0.453 158 N N 0.513 119.132 118.700 -0.136 0.000 2.314 158 N HA 0.012 4.752 4.740 0.000 0.000 0.200 158 N C 0.805 176.263 175.510 -0.087 0.000 1.135 158 N CA 0.155 53.125 53.050 -0.133 0.000 0.835 158 N CB 0.664 39.099 38.487 -0.088 0.000 0.989 158 N HN 0.363 nan 8.380 nan 0.000 0.478 159 Q N -0.403 119.354 119.800 -0.071 0.000 2.250 159 Q HA 0.073 4.413 4.340 0.000 0.000 0.200 159 Q C 0.304 176.303 176.000 -0.002 0.000 0.941 159 Q CA 0.439 56.227 55.803 -0.025 0.000 0.872 159 Q CB 0.503 29.228 28.738 -0.021 0.000 0.965 159 Q HN 0.190 nan 8.270 nan 0.000 0.480 160 C N 0.985 120.264 119.300 -0.036 0.000 2.522 160 C HA 0.298 4.758 4.460 0.000 0.000 0.344 160 C C 1.394 176.342 174.990 -0.070 0.000 1.104 160 C CA -0.524 58.489 59.018 -0.008 0.000 1.317 160 C CB 0.530 28.306 27.740 0.060 0.000 1.896 160 C HN 0.413 nan 8.230 nan 0.000 0.443 161 Q N 1.460 121.179 119.800 -0.135 0.000 2.079 161 Q HA -0.204 4.136 4.340 0.000 0.000 0.200 161 Q C 1.805 177.781 176.000 -0.039 0.000 0.974 161 Q CA 2.003 57.638 55.803 -0.280 0.000 0.840 161 Q CB 0.200 28.442 28.738 -0.826 0.000 0.898 161 Q HN 0.931 nan 8.270 nan 0.000 0.430 162 E N 0.150 120.402 120.200 0.087 0.000 2.085 162 E HA -0.203 4.147 4.350 0.000 0.000 0.194 162 E C 1.831 178.609 176.600 0.296 0.000 0.994 162 E CA 1.476 58.065 56.400 0.315 0.000 0.801 162 E CB -0.005 29.848 29.700 0.255 0.000 0.743 162 E HN 0.326 nan 8.360 nan 0.000 0.453 163 C N 0.158 119.559 119.300 0.169 0.000 2.450 163 C HA 0.062 4.522 4.460 0.000 0.000 0.279 163 C C 2.647 177.710 174.990 0.122 0.000 1.335 163 C CA 0.732 59.825 59.018 0.126 0.000 1.749 163 C CB -0.978 26.802 27.740 0.067 0.000 1.963 163 C HN 0.473 nan 8.230 nan 0.000 0.501 164 R N 0.125 120.684 120.500 0.100 0.000 2.092 164 R HA -0.109 4.231 4.340 0.000 0.000 0.231 164 R C 2.000 178.499 176.300 0.333 0.000 1.119 164 R CA 1.544 57.677 56.100 0.056 0.000 0.970 164 R CB -0.565 29.553 30.300 -0.302 0.000 0.864 164 R HN 0.447 nan 8.270 nan 0.000 0.440 165 F N 1.280 121.470 119.950 0.400 0.000 2.163 165 F HA 0.031 4.558 4.527 0.000 0.000 0.297 165 F C 1.646 177.638 175.800 0.318 0.000 1.094 165 F CA 1.485 59.792 58.000 0.512 0.000 1.290 165 F CB -0.035 39.300 39.000 0.557 0.000 1.017 165 F HN -0.090 nan 8.300 nan 0.000 0.483 166 K N 0.072 120.582 120.400 0.183 0.000 2.097 166 K HA -0.215 4.105 4.320 0.000 0.000 0.206 166 K C 2.085 178.696 176.600 0.020 0.000 1.049 166 K CA 1.473 57.779 56.287 0.031 0.000 0.933 166 K CB -0.168 32.404 32.500 0.119 0.000 0.717 166 K HN 0.086 nan 8.250 nan 0.000 0.442 167 K N 0.962 121.402 120.400 0.067 0.000 2.057 167 K HA -0.139 4.182 4.320 0.000 0.000 0.207 167 K C 1.933 178.591 176.600 0.096 0.000 1.049 167 K CA 1.572 57.922 56.287 0.106 0.000 0.931 167 K CB -0.445 32.103 32.500 0.081 0.000 0.714 167 K HN 0.108 nan 8.250 nan 0.000 0.440 168 C N 0.477 119.797 119.300 0.033 0.000 2.398 168 C HA -0.124 4.336 4.460 0.000 0.000 0.276 168 C C 2.447 177.341 174.990 -0.160 0.000 1.222 168 C CA 0.688 59.677 59.018 -0.048 0.000 1.746 168 C CB -0.868 26.919 27.740 0.079 0.000 2.039 168 C HN 0.515 nan 8.230 nan 0.000 0.470 169 I N 0.056 120.494 120.570 -0.220 0.000 2.286 169 I HA -0.166 4.004 4.170 0.000 0.000 0.248 169 I C 2.212 178.295 176.117 -0.056 0.000 1.115 169 I CA 1.727 62.919 61.300 -0.179 0.000 1.392 169 I CB -1.527 36.322 38.000 -0.252 0.000 1.065 169 I HN 0.506 nan 8.210 nan 0.000 0.418 170 Y N 2.022 122.257 120.300 -0.109 0.000 2.314 170 Y HA -0.105 4.446 4.550 0.000 0.000 0.293 170 Y C 2.233 178.102 175.900 -0.053 0.000 1.129 170 Y CA 1.334 59.397 58.100 -0.062 0.000 1.201 170 Y CB -0.215 38.220 38.460 -0.041 0.000 0.999 170 Y HN -0.001 nan 8.280 nan 0.000 0.541 171 V N -1.428 118.340 119.914 -0.242 0.000 3.573 171 V HA 0.378 4.498 4.120 0.000 0.000 0.270 171 V C 1.344 177.302 176.094 -0.227 0.000 1.221 171 V CA 0.877 62.991 62.300 -0.310 0.000 1.163 171 V CB -0.774 30.981 31.823 -0.113 0.000 0.847 171 V HN 0.728 nan 8.190 nan 0.000 0.468 172 G N -0.033 108.650 108.800 -0.195 0.000 2.140 172 G HA2 -0.225 3.735 3.960 0.000 0.000 0.211 172 G HA3 -0.225 3.735 3.960 0.000 0.000 0.211 172 G C -0.156 174.663 174.900 -0.135 0.000 1.013 172 G CA 0.120 45.134 45.100 -0.143 0.000 0.705 172 G HN 0.500 nan 8.290 nan 0.000 0.508 173 M N 0.712 120.170 119.600 -0.238 0.000 2.239 173 M HA 0.439 4.919 4.480 0.000 0.000 0.348 173 M C 0.886 177.069 176.300 -0.194 0.000 1.239 173 M CA 0.692 55.747 55.300 -0.409 0.000 1.114 173 M CB 1.012 32.956 32.600 -1.094 0.000 1.641 173 M HN 0.560 nan 8.290 nan 0.000 0.453 174 A N 2.577 125.411 122.820 0.024 0.000 2.294 174 A HA 0.356 4.676 4.320 0.000 0.000 0.316 174 A C 1.163 178.983 177.584 0.393 0.000 1.359 174 A CA -0.663 51.492 52.037 0.196 0.000 0.956 174 A CB -0.145 18.951 19.000 0.160 0.000 1.155 174 A HN 0.990 nan 8.150 nan 0.000 0.544 175 T N -0.006 114.768 114.554 0.367 0.000 2.833 175 T HA -0.194 4.157 4.350 0.000 0.000 0.269 175 T C 1.109 175.886 174.700 0.128 0.000 1.054 175 T CA 1.554 63.781 62.100 0.211 0.000 1.135 175 T CB -0.429 68.485 68.868 0.076 0.000 0.869 175 T HN 0.727 nan 8.240 nan 0.000 0.466 176 D N 1.560 122.042 120.400 0.137 0.000 2.310 176 D HA -0.077 4.563 4.640 0.000 0.000 0.212 176 D C 1.742 178.125 176.300 0.138 0.000 0.965 176 D CA 0.536 54.600 54.000 0.106 0.000 0.879 176 D CB -0.331 40.519 40.800 0.083 0.000 0.921 176 D HN 0.434 nan 8.370 nan 0.000 0.510 177 L N 0.684 122.045 121.223 0.229 0.000 2.592 177 L HA 0.147 4.487 4.340 0.000 0.000 0.227 177 L C 0.234 177.323 176.870 0.364 0.000 1.127 177 L CA -0.166 54.845 54.840 0.284 0.000 0.884 177 L CB 0.704 42.971 42.059 0.347 0.000 1.065 177 L HN -0.172 nan 8.230 nan 0.000 0.457 178 V N 1.462 121.522 119.914 0.244 0.000 2.370 178 V HA 0.170 4.290 4.120 0.000 0.000 0.279 178 V C -0.015 176.119 176.094 0.068 0.000 1.029 178 V CA -0.650 61.734 62.300 0.140 0.000 0.870 178 V CB 2.052 33.812 31.823 -0.106 0.000 0.984 178 V HN 0.007 nan 8.190 nan 0.000 0.451 179 L N 6.879 128.145 121.223 0.072 0.000 2.407 179 L HA 0.354 4.694 4.340 0.000 0.000 0.282 179 L C 0.323 177.194 176.870 0.003 0.000 1.110 179 L CA -0.018 54.844 54.840 0.036 0.000 0.863 179 L CB -0.101 41.983 42.059 0.042 0.000 1.207 179 L HN 0.659 nan 8.230 nan 0.000 0.454 180 D N 3.017 123.408 120.400 -0.016 0.000 2.361 180 D HA -0.023 4.617 4.640 0.000 0.000 0.239 180 D C 0.519 176.803 176.300 -0.027 0.000 1.200 180 D CA -0.288 53.690 54.000 -0.037 0.000 0.915 180 D CB 0.620 41.395 40.800 -0.042 0.000 1.170 180 D HN 0.462 nan 8.370 nan 0.000 0.444 181 D N -0.024 120.354 120.400 -0.037 0.000 2.117 181 D HA -0.136 4.504 4.640 0.000 0.000 0.197 181 D C 2.069 178.353 176.300 -0.026 0.000 0.987 181 D CA 1.501 55.483 54.000 -0.030 0.000 0.829 181 D CB -0.317 40.461 40.800 -0.038 0.000 0.961 181 D HN 0.382 nan 8.370 nan 0.000 0.460 182 S N 0.801 116.481 115.700 -0.033 0.000 2.359 182 S HA -0.213 4.257 4.470 0.000 0.000 0.224 182 S C 1.873 176.463 174.600 -0.018 0.000 1.035 182 S CA 1.243 59.426 58.200 -0.028 0.000 1.018 182 S CB -0.296 62.884 63.200 -0.034 0.000 0.876 182 S HN 0.203 nan 8.310 nan 0.000 0.448 183 K N 1.461 121.852 120.400 -0.014 0.000 2.026 183 K HA -0.089 4.231 4.320 0.000 0.000 0.208 183 K C 2.542 179.140 176.600 -0.003 0.000 1.048 183 K CA 1.193 57.477 56.287 -0.006 0.000 0.929 183 K CB -0.176 32.324 32.500 -0.000 0.000 0.713 183 K HN 0.272 nan 8.250 nan 0.000 0.439 184 R N 0.286 120.784 120.500 -0.003 0.000 2.097 184 R HA -0.154 4.186 4.340 0.000 0.000 0.236 184 R C 2.179 178.477 176.300 -0.002 0.000 1.135 184 R CA 1.639 57.739 56.100 -0.000 0.000 0.934 184 R CB -0.261 30.039 30.300 -0.000 0.000 0.846 184 R HN 0.209 nan 8.270 nan 0.000 0.431 185 L N 0.267 121.486 121.223 -0.007 0.000 2.093 185 L HA -0.053 4.288 4.340 0.000 0.000 0.208 185 L C 2.525 179.391 176.870 -0.007 0.000 1.085 185 L CA 1.792 56.628 54.840 -0.007 0.000 0.755 185 L CB -1.290 40.763 42.059 -0.011 0.000 0.904 185 L HN 0.377 nan 8.230 nan 0.000 0.435 186 A N -0.434 122.381 122.820 -0.007 0.000 1.969 186 A HA -0.225 4.095 4.320 0.000 0.000 0.218 186 A C 2.434 180.016 177.584 -0.003 0.000 1.169 186 A CA 1.591 53.624 52.037 -0.006 0.000 0.635 186 A CB -0.313 18.683 19.000 -0.007 0.000 0.810 186 A HN 0.340 nan 8.150 nan 0.000 0.445 187 K N -0.318 120.082 120.400 -0.001 0.000 2.031 187 K HA -0.100 4.220 4.320 0.000 0.000 0.205 187 K C 2.285 178.886 176.600 0.001 0.000 1.049 187 K CA 1.089 57.376 56.287 0.001 0.000 0.939 187 K CB -0.155 32.347 32.500 0.004 0.000 0.717 187 K HN 0.444 nan 8.250 nan 0.000 0.438 188 R N 0.750 121.251 120.500 0.001 0.000 2.073 188 R HA -0.147 4.193 4.340 0.000 0.000 0.234 188 R C 2.440 178.739 176.300 -0.001 0.000 1.134 188 R CA 1.721 57.821 56.100 0.000 0.000 0.952 188 R CB -0.340 29.959 30.300 0.000 0.000 0.850 188 R HN 0.172 nan 8.270 nan 0.000 0.433 189 K N 1.188 121.586 120.400 -0.002 0.000 2.160 189 K HA -0.165 4.155 4.320 0.000 0.000 0.206 189 K C 1.973 178.572 176.600 -0.002 0.000 1.047 189 K CA 1.292 57.578 56.287 -0.003 0.000 0.930 189 K CB -0.050 32.447 32.500 -0.004 0.000 0.720 189 K HN 0.169 nan 8.250 nan 0.000 0.450 190 L N 0.416 121.638 121.223 -0.001 0.000 2.131 190 L HA -0.066 4.274 4.340 0.000 0.000 0.206 190 L C 2.163 179.033 176.870 0.000 0.000 1.087 190 L CA 0.740 55.580 54.840 -0.001 0.000 0.767 190 L CB -0.133 41.925 42.059 -0.000 0.000 0.917 190 L HN 0.201 nan 8.230 nan 0.000 0.441 191 I N -0.858 119.712 120.570 0.001 0.000 2.761 191 I HA -0.166 4.004 4.170 0.000 0.000 0.261 191 I C 2.097 178.215 176.117 0.001 0.000 1.198 191 I CA 0.791 62.092 61.300 0.001 0.000 1.482 191 I CB -0.183 37.818 38.000 0.002 0.000 1.100 191 I HN 0.253 nan 8.210 nan 0.000 0.445 192 E N 1.110 121.310 120.200 0.000 0.000 2.112 192 E HA -0.154 4.197 4.350 0.000 0.000 0.190 192 E C 1.872 178.472 176.600 -0.001 0.000 0.979 192 E CA 0.755 57.154 56.400 -0.000 0.000 0.814 192 E CB 0.062 29.761 29.700 -0.001 0.000 0.762 192 E HN 0.502 nan 8.360 nan 0.000 0.460 193 E N 0.715 120.914 120.200 -0.001 0.000 2.268 193 E HA -0.147 4.203 4.350 0.000 0.000 0.195 193 E C 1.708 178.308 176.600 -0.001 0.000 0.995 193 E CA 0.361 56.761 56.400 -0.001 0.000 0.836 193 E CB 0.048 29.747 29.700 -0.001 0.000 0.763 193 E HN 0.107 nan 8.360 nan 0.000 0.491 194 N N 1.214 119.914 118.700 -0.000 0.000 2.022 194 N HA -0.126 4.614 4.740 0.000 0.000 0.194 194 N C 1.611 177.122 175.510 0.000 0.000 1.057 194 N CA 1.205 54.256 53.050 0.000 0.000 0.849 194 N CB -0.132 38.355 38.487 0.001 0.000 1.044 194 N HN 0.086 nan 8.380 nan 0.000 0.424 195 R N 0.802 121.303 120.500 0.000 0.000 2.159 195 R HA -0.155 4.185 4.340 0.000 0.000 0.237 195 R C 1.995 178.295 176.300 0.000 0.000 1.131 195 R CA 1.478 57.578 56.100 0.000 0.000 0.982 195 R CB -0.301 29.999 30.300 0.001 0.000 0.868 195 R HN 0.641 nan 8.270 nan 0.000 0.453 196 E N 1.423 121.623 120.200 -0.000 0.000 2.051 196 E HA -0.139 4.212 4.350 0.000 0.000 0.189 196 E C 1.563 178.163 176.600 -0.000 0.000 0.979 196 E CA 0.716 57.116 56.400 -0.000 0.000 0.803 196 E CB -0.100 29.600 29.700 -0.001 0.000 0.761 196 E HN 0.207 nan 8.360 nan 0.000 0.451 197 K N 0.771 121.171 120.400 -0.000 0.000 2.026 197 K HA -0.076 4.244 4.320 0.000 0.000 0.208 197 K C 2.420 179.020 176.600 -0.000 0.000 1.048 197 K CA 1.490 57.777 56.287 -0.000 0.000 0.929 197 K CB -0.161 32.339 32.500 -0.000 0.000 0.713 197 K HN 0.068 nan 8.250 nan 0.000 0.439 198 R N 0.598 121.098 120.500 0.000 0.000 2.096 198 R HA -0.191 4.149 4.340 0.000 0.000 0.240 198 R C 2.432 178.732 176.300 0.000 0.000 1.139 198 R CA 1.674 57.774 56.100 0.000 0.000 0.952 198 R CB -0.296 30.005 30.300 0.000 0.000 0.854 198 R HN 0.039 nan 8.270 nan 0.000 0.436 199 R N 1.454 121.954 120.500 0.000 0.000 2.075 199 R HA -0.007 4.333 4.340 0.000 0.000 0.232 199 R C 0.663 176.963 176.300 -0.000 0.000 1.126 199 R CA 1.296 57.396 56.100 0.000 0.000 0.963 199 R CB -0.192 30.108 30.300 0.000 0.000 0.858 199 R HN 0.061 nan 8.270 nan 0.000 0.435 200 R N 0.000 120.500 120.500 -0.000 0.000 2.786 200 R HA 0.000 4.340 4.340 0.000 0.000 0.208 200 R CA 0.000 56.100 56.100 -0.000 0.000 0.921 200 R CB 0.000 30.300 30.300 -0.001 0.000 0.687 200 R HN 0.000 nan 8.270 nan 0.000 0.535