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 1em8_1_D DATA FIRST_RESID 26 DATA SEQUENCE QGEIAIAIPA HVRLVMVAND LPALTDPLVS DVLRALTVSP DQVLQLTPEK DATA SEQUENCE IAMLPQGSHC NSWRLGTDEP LSLEGAQVAS PALTDLRANP TARAALWQQI DATA SEQUENCE CTYEHDFFPR ND 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 26 Q HA 0.000 nan 4.340 nan 0.000 0.214 26 Q C 0.000 176.000 176.000 0.000 0.000 1.003 26 Q CA 0.000 55.803 55.803 0.000 0.000 1.022 26 Q CB 0.000 28.738 28.738 0.001 0.000 1.108 27 G N -0.163 108.637 108.800 -0.000 0.000 2.466 27 G HA2 0.115 4.075 3.960 -0.000 0.000 0.316 27 G HA3 0.115 4.075 3.960 -0.000 0.000 0.316 27 G C -0.772 174.127 174.900 -0.001 0.000 1.270 27 G CA -0.159 44.941 45.100 -0.000 0.000 0.982 27 G HN 0.723 nan 8.290 nan 0.000 0.506 28 E N -0.831 119.369 120.200 -0.001 0.000 2.235 28 E HA 0.638 4.988 4.350 -0.000 0.000 0.265 28 E C -0.147 176.452 176.600 -0.001 0.000 0.940 28 E CA -0.898 55.502 56.400 -0.001 0.000 0.819 28 E CB 2.184 31.882 29.700 -0.002 0.000 1.206 28 E HN 0.490 nan 8.360 nan 0.000 0.409 29 I N 1.557 122.126 120.570 -0.001 0.000 2.428 29 I HA 0.437 4.607 4.170 -0.000 0.000 0.289 29 I C -0.008 176.107 176.117 -0.002 0.000 1.019 29 I CA -0.224 61.075 61.300 -0.001 0.000 1.351 29 I CB 1.145 39.144 38.000 -0.001 0.000 1.412 29 I HN 0.506 nan 8.210 nan 0.000 0.513 30 A N 6.824 129.643 122.820 -0.001 0.000 2.527 30 A HA 0.823 5.143 4.320 -0.000 0.000 0.293 30 A C -0.895 176.687 177.584 -0.002 0.000 1.117 30 A CA -0.581 51.455 52.037 -0.002 0.000 0.723 30 A CB 1.367 20.365 19.000 -0.002 0.000 1.313 30 A HN 0.621 nan 8.150 nan 0.000 0.411 31 I N 1.601 122.169 120.570 -0.004 0.000 2.359 31 I HA 0.487 4.657 4.170 -0.000 0.000 0.284 31 I C 0.544 176.658 176.117 -0.004 0.000 1.018 31 I CA -0.251 61.047 61.300 -0.004 0.000 1.173 31 I CB 1.465 39.461 38.000 -0.006 0.000 1.326 31 I HN 0.700 nan 8.210 nan 0.000 0.462 32 A N 7.495 130.314 122.820 -0.002 0.000 2.310 32 A HA 0.653 4.973 4.320 -0.000 0.000 0.299 32 A C -0.116 177.463 177.584 -0.009 0.000 1.147 32 A CA -0.483 51.552 52.037 -0.003 0.000 0.818 32 A CB 0.410 19.411 19.000 0.002 0.000 1.096 32 A HN 0.702 nan 8.150 nan 0.000 0.495 33 I N 3.389 123.950 120.570 -0.015 0.000 2.452 33 I HA 0.137 4.307 4.170 -0.000 0.000 0.287 33 I C -1.764 174.328 176.117 -0.043 0.000 1.079 33 I CA -1.330 59.950 61.300 -0.033 0.000 1.387 33 I CB 0.738 38.720 38.000 -0.030 0.000 1.404 33 I HN 0.501 nan 8.210 nan 0.000 0.522 34 P HA 0.007 nan 4.420 nan 0.000 0.268 34 P C 0.491 177.746 177.300 -0.075 0.000 1.208 34 P CA -0.127 62.938 63.100 -0.057 0.000 0.777 34 P CB 0.751 32.388 31.700 -0.105 0.000 0.875 35 A N 2.067 124.906 122.820 0.032 0.000 2.024 35 A HA -0.219 4.101 4.320 -0.000 0.000 0.220 35 A C 1.759 179.374 177.584 0.051 0.000 1.164 35 A CA 1.707 53.770 52.037 0.043 0.000 0.643 35 A CB -1.246 17.799 19.000 0.074 0.000 0.806 35 A HN 0.809 nan 8.150 nan 0.000 0.451 36 H N -1.764 117.312 119.070 0.010 0.000 2.562 36 H HA 0.207 4.763 4.556 -0.000 0.000 0.267 36 H C 0.274 175.614 175.328 0.020 0.000 0.959 36 H CA 0.427 56.483 56.048 0.014 0.000 1.204 36 H CB -1.188 28.584 29.762 0.016 0.000 1.430 36 H HN 0.116 nan 8.280 nan 0.000 0.545 37 V N 3.425 123.018 119.914 -0.535 0.000 2.540 37 V HA -0.034 4.086 4.120 -0.000 0.000 0.297 37 V C 1.051 177.082 176.094 -0.106 0.000 1.024 37 V CA 0.391 62.501 62.300 -0.317 0.000 1.105 37 V CB 0.849 32.502 31.823 -0.283 0.000 0.938 37 V HN 0.412 nan 8.190 nan 0.000 0.482 38 R N 3.224 123.706 120.500 -0.030 0.000 2.476 38 R HA 0.414 4.754 4.340 -0.000 0.000 0.276 38 R C -0.620 175.707 176.300 0.046 0.000 0.941 38 R CA -0.128 55.977 56.100 0.008 0.000 1.088 38 R CB 0.601 30.922 30.300 0.035 0.000 1.216 38 R HN 0.543 nan 8.270 nan 0.000 0.533 39 L N 0.001 121.260 121.223 0.059 0.000 2.526 39 L HA 0.399 4.739 4.340 -0.000 0.000 0.263 39 L C -1.464 175.453 176.870 0.079 0.000 0.943 39 L CA -0.684 54.224 54.840 0.113 0.000 0.859 39 L CB 2.469 44.642 42.059 0.191 0.000 1.313 39 L HN -0.283 nan 8.230 nan 0.000 0.406 40 V N 5.526 125.487 119.914 0.079 0.000 2.347 40 V HA 0.483 4.603 4.120 -0.000 0.000 0.280 40 V C 0.139 176.266 176.094 0.055 0.000 1.021 40 V CA -0.305 62.020 62.300 0.043 0.000 0.847 40 V CB 1.438 33.273 31.823 0.021 0.000 0.990 40 V HN 0.852 nan 8.190 nan 0.000 0.444 41 M N 6.343 125.951 119.600 0.013 0.000 2.180 41 M HA 0.621 5.101 4.480 -0.000 0.000 0.350 41 M C -1.474 174.756 176.300 -0.117 0.000 1.125 41 M CA -0.284 54.977 55.300 -0.065 0.000 1.031 41 M CB 1.322 33.852 32.600 -0.116 0.000 1.623 41 M HN 0.445 nan 8.290 nan 0.000 0.451 42 V N 4.431 124.254 119.914 -0.152 0.000 2.604 42 V HA 0.980 5.100 4.120 -0.000 0.000 0.305 42 V C -0.591 175.399 176.094 -0.172 0.000 1.043 42 V CA -0.563 61.661 62.300 -0.126 0.000 0.888 42 V CB 1.489 33.271 31.823 -0.068 0.000 0.995 42 V HN 0.982 nan 8.190 nan 0.000 0.429 43 A N 3.296 126.034 122.820 -0.136 0.000 2.590 43 A HA 0.522 4.842 4.320 -0.000 0.000 0.296 43 A C 0.021 177.554 177.584 -0.086 0.000 1.050 43 A CA -0.595 51.365 52.037 -0.128 0.000 0.697 43 A CB 0.918 19.809 19.000 -0.182 0.000 1.277 43 A HN 0.689 nan 8.150 nan 0.000 0.411 44 N N 0.723 119.385 118.700 -0.064 0.000 2.120 44 N HA -0.053 4.687 4.740 -0.000 0.000 0.188 44 N C -0.318 175.164 175.510 -0.047 0.000 1.024 44 N CA 1.614 54.636 53.050 -0.046 0.000 0.852 44 N CB 0.192 38.659 38.487 -0.034 0.000 1.003 44 N HN 0.660 nan 8.380 nan 0.000 0.424 45 D N 0.860 121.227 120.400 -0.054 0.000 2.472 45 D HA 0.168 4.808 4.640 -0.000 0.000 0.234 45 D C -0.487 175.771 176.300 -0.071 0.000 1.088 45 D CA -0.193 53.776 54.000 -0.051 0.000 0.882 45 D CB 0.780 41.557 40.800 -0.039 0.000 1.037 45 D HN 0.126 nan 8.370 nan 0.000 0.520 46 L N 4.424 125.604 121.223 -0.072 0.000 2.500 46 L HA 0.160 4.500 4.340 -0.000 0.000 0.272 46 L C -1.324 175.500 176.870 -0.076 0.000 1.149 46 L CA -1.119 53.667 54.840 -0.090 0.000 0.897 46 L CB -0.289 41.726 42.059 -0.074 0.000 1.178 46 L HN 0.086 nan 8.230 nan 0.000 0.473 47 P HA 0.196 nan 4.420 nan 0.000 0.274 47 P C -0.681 176.593 177.300 -0.044 0.000 1.246 47 P CA -0.603 62.459 63.100 -0.064 0.000 0.795 47 P CB 0.996 32.649 31.700 -0.078 0.000 1.006 48 A N 1.476 124.285 122.820 -0.019 0.000 2.388 48 A HA 0.227 4.547 4.320 -0.000 0.000 0.257 48 A C 1.512 179.100 177.584 0.008 0.000 1.095 48 A CA -0.575 51.459 52.037 -0.005 0.000 0.791 48 A CB -0.341 18.661 19.000 0.002 0.000 1.029 48 A HN 0.597 nan 8.150 nan 0.000 0.489 49 L N 1.755 122.988 121.223 0.017 0.000 2.456 49 L HA -0.096 4.244 4.340 -0.000 0.000 0.224 49 L C 2.335 179.233 176.870 0.046 0.000 1.148 49 L CA 1.545 56.409 54.840 0.040 0.000 0.825 49 L CB -0.580 41.507 42.059 0.046 0.000 0.937 49 L HN 0.962 nan 8.230 nan 0.000 0.450 50 T N -4.826 109.747 114.554 0.033 0.000 3.100 50 T HA -0.048 4.302 4.350 -0.000 0.000 0.253 50 T C 0.791 175.509 174.700 0.030 0.000 1.118 50 T CA -0.399 61.719 62.100 0.031 0.000 1.058 50 T CB -0.263 68.619 68.868 0.022 0.000 0.953 50 T HN 0.185 nan 8.240 nan 0.000 0.515 51 D N 2.960 123.379 120.400 0.032 0.000 2.493 51 D HA 0.029 4.669 4.640 -0.000 0.000 0.240 51 D C -1.541 174.784 176.300 0.042 0.000 1.142 51 D CA -1.428 52.592 54.000 0.033 0.000 0.872 51 D CB 1.564 42.384 40.800 0.033 0.000 1.173 51 D HN 0.033 nan 8.370 nan 0.000 0.467 52 P HA -0.177 nan 4.420 nan 0.000 0.216 52 P C 1.529 178.853 177.300 0.040 0.000 1.153 52 P CA 0.625 63.743 63.100 0.030 0.000 0.858 52 P CB 0.122 31.833 31.700 0.019 0.000 0.789 53 L N -0.575 120.679 121.223 0.053 0.000 2.005 53 L HA -0.109 4.231 4.340 -0.000 0.000 0.207 53 L C 2.134 179.079 176.870 0.124 0.000 1.072 53 L CA 1.878 56.761 54.840 0.073 0.000 0.744 53 L CB -1.255 40.853 42.059 0.082 0.000 0.895 53 L HN -0.197 nan 8.230 nan 0.000 0.433 54 V N -0.718 119.292 119.914 0.160 0.000 2.392 54 V HA -0.278 3.842 4.120 -0.000 0.000 0.249 54 V C 2.813 179.023 176.094 0.193 0.000 1.059 54 V CA 1.799 64.254 62.300 0.258 0.000 1.051 54 V CB -0.963 30.965 31.823 0.174 0.000 0.658 54 V HN 0.663 nan 8.190 nan 0.000 0.455 55 S N -0.072 115.695 115.700 0.112 0.000 2.359 55 S HA -0.250 4.220 4.470 -0.000 0.000 0.224 55 S C 1.776 176.410 174.600 0.056 0.000 1.035 55 S CA 1.991 60.239 58.200 0.079 0.000 1.018 55 S CB -0.445 62.785 63.200 0.051 0.000 0.876 55 S HN 0.666 nan 8.310 nan 0.000 0.448 56 D N 0.715 121.136 120.400 0.034 0.000 2.117 56 D HA -0.059 4.581 4.640 -0.000 0.000 0.197 56 D C 2.129 178.412 176.300 -0.029 0.000 0.987 56 D CA 1.121 55.115 54.000 -0.009 0.000 0.829 56 D CB -0.653 40.127 40.800 -0.032 0.000 0.961 56 D HN 0.333 nan 8.370 nan 0.000 0.460 57 V N 1.321 121.222 119.914 -0.020 0.000 2.295 57 V HA -0.221 3.899 4.120 -0.000 0.000 0.246 57 V C 2.683 178.712 176.094 -0.108 0.000 1.049 57 V CA 1.161 63.378 62.300 -0.138 0.000 1.024 57 V CB -0.549 31.089 31.823 -0.308 0.000 0.648 57 V HN 0.205 nan 8.190 nan 0.000 0.447 58 L N -0.439 120.798 121.223 0.023 0.000 2.083 58 L HA -0.202 4.138 4.340 -0.000 0.000 0.209 58 L C 2.735 179.640 176.870 0.059 0.000 1.083 58 L CA 1.808 56.691 54.840 0.071 0.000 0.752 58 L CB -0.607 41.533 42.059 0.135 0.000 0.899 58 L HN 0.272 nan 8.230 nan 0.000 0.433 59 R N 0.211 120.735 120.500 0.039 0.000 2.092 59 R HA -0.129 4.211 4.340 -0.000 0.000 0.231 59 R C 2.329 178.655 176.300 0.043 0.000 1.119 59 R CA 1.242 57.363 56.100 0.035 0.000 0.970 59 R CB -0.143 30.158 30.300 0.003 0.000 0.864 59 R HN 0.334 nan 8.270 nan 0.000 0.440 60 A N 0.527 123.359 122.820 0.021 0.000 1.969 60 A HA -0.056 4.264 4.320 -0.000 0.000 0.218 60 A C 1.929 179.692 177.584 0.299 0.000 1.169 60 A CA 0.889 52.977 52.037 0.086 0.000 0.635 60 A CB -0.226 18.789 19.000 0.025 0.000 0.810 60 A HN 0.322 nan 8.150 nan 0.000 0.445 61 L N 0.129 121.441 121.223 0.148 0.000 2.591 61 L HA 0.008 4.348 4.340 -0.000 0.000 0.228 61 L C 1.375 178.427 176.870 0.303 0.000 1.133 61 L CA 0.788 55.702 54.840 0.123 0.000 0.880 61 L CB -0.488 41.479 42.059 -0.154 0.000 1.033 61 L HN 0.682 nan 8.230 nan 0.000 0.450 62 T N -3.354 111.357 114.554 0.262 0.000 4.146 62 T HA -0.184 4.166 4.350 -0.000 0.000 0.336 62 T C -0.108 174.703 174.700 0.185 0.000 0.762 62 T CA 0.311 62.545 62.100 0.223 0.000 1.914 62 T CB -2.728 66.317 68.868 0.295 0.000 1.897 62 T HN 0.016 nan 8.240 nan 0.000 0.862 63 V N 1.334 121.345 119.914 0.162 0.000 2.417 63 V HA 0.697 4.817 4.120 -0.000 0.000 0.291 63 V C 0.772 176.939 176.094 0.122 0.000 1.024 63 V CA -0.196 62.194 62.300 0.150 0.000 0.861 63 V CB 1.763 33.689 31.823 0.172 0.000 0.985 63 V HN 0.732 nan 8.190 nan 0.000 0.436 64 S N 5.626 121.392 115.700 0.110 0.000 2.580 64 S HA 0.311 4.781 4.470 -0.000 0.000 0.274 64 S C -1.449 173.212 174.600 0.102 0.000 1.329 64 S CA -1.002 57.256 58.200 0.096 0.000 1.036 64 S CB 1.356 64.608 63.200 0.087 0.000 0.919 64 S HN 0.585 nan 8.310 nan 0.000 0.515 65 P HA -0.081 nan 4.420 nan 0.000 0.216 65 P C 0.482 177.839 177.300 0.094 0.000 1.150 65 P CA 1.042 64.195 63.100 0.089 0.000 0.837 65 P CB 0.044 31.787 31.700 0.071 0.000 0.786 66 D N -0.900 119.560 120.400 0.100 0.000 2.350 66 D HA -0.115 4.525 4.640 -0.000 0.000 0.216 66 D C 1.271 177.698 176.300 0.212 0.000 0.968 66 D CA 0.920 54.999 54.000 0.131 0.000 0.894 66 D CB -0.244 40.615 40.800 0.099 0.000 0.909 66 D HN 0.411 nan 8.370 nan 0.000 0.520 67 Q N 0.068 119.963 119.800 0.157 0.000 2.198 67 Q HA 0.167 4.507 4.340 -0.000 0.000 0.209 67 Q C -0.400 175.628 176.000 0.047 0.000 0.848 67 Q CA -0.080 55.793 55.803 0.118 0.000 0.974 67 Q CB 1.611 30.417 28.738 0.114 0.000 1.115 67 Q HN -0.007 nan 8.270 nan 0.000 0.494 68 V N 1.853 121.805 119.914 0.064 0.000 2.398 68 V HA 0.279 4.399 4.120 -0.000 0.000 0.286 68 V C -0.676 175.431 176.094 0.022 0.000 1.026 68 V CA -0.885 61.446 62.300 0.053 0.000 0.868 68 V CB 1.583 33.456 31.823 0.082 0.000 0.982 68 V HN 0.141 nan 8.190 nan 0.000 0.443 69 L N 5.599 126.823 121.223 0.001 0.000 2.280 69 L HA 0.526 4.866 4.340 -0.000 0.000 0.287 69 L C -0.104 176.760 176.870 -0.010 0.000 1.023 69 L CA 0.204 55.038 54.840 -0.011 0.000 0.819 69 L CB 1.331 43.372 42.059 -0.030 0.000 1.212 69 L HN 0.701 nan 8.230 nan 0.000 0.420 70 Q N 5.780 125.571 119.800 -0.015 0.000 2.256 70 Q HA 0.663 5.003 4.340 -0.000 0.000 0.254 70 Q C -1.319 174.659 176.000 -0.035 0.000 0.916 70 Q CA -0.366 55.416 55.803 -0.035 0.000 0.932 70 Q CB 2.016 30.729 28.738 -0.042 0.000 1.207 70 Q HN 0.646 nan 8.270 nan 0.000 0.426 71 L N 1.219 122.415 121.223 -0.045 0.000 2.409 71 L HA 0.495 4.835 4.340 -0.000 0.000 0.262 71 L C 0.082 176.923 176.870 -0.047 0.000 0.992 71 L CA -1.015 53.802 54.840 -0.038 0.000 0.817 71 L CB 2.391 44.432 42.059 -0.029 0.000 1.350 71 L HN 0.663 nan 8.230 nan 0.000 0.411 72 T N -2.180 112.350 114.554 -0.039 0.000 2.882 72 T HA 0.289 4.639 4.350 -0.000 0.000 0.287 72 T C -2.085 172.595 174.700 -0.034 0.000 1.014 72 T CA -1.670 60.406 62.100 -0.040 0.000 1.049 72 T CB 1.404 70.253 68.868 -0.032 0.000 1.001 72 T HN 0.308 nan 8.240 nan 0.000 0.525 73 P HA -0.238 nan 4.420 nan 0.000 0.216 73 P C 1.835 179.123 177.300 -0.020 0.000 1.157 73 P CA 1.411 64.496 63.100 -0.026 0.000 0.880 73 P CB 0.004 31.690 31.700 -0.023 0.000 0.791 74 E N 0.147 120.337 120.200 -0.018 0.000 2.160 74 E HA -0.228 4.122 4.350 -0.000 0.000 0.195 74 E C 1.397 177.988 176.600 -0.014 0.000 0.991 74 E CA 1.376 57.768 56.400 -0.015 0.000 0.810 74 E CB -0.880 28.812 29.700 -0.013 0.000 0.742 74 E HN 0.208 nan 8.360 nan 0.000 0.466 75 K N 0.605 120.995 120.400 -0.017 0.000 2.211 75 K HA 0.016 4.336 4.320 -0.000 0.000 0.203 75 K C 2.173 178.764 176.600 -0.015 0.000 1.050 75 K CA 0.333 56.611 56.287 -0.015 0.000 0.945 75 K CB -0.227 32.263 32.500 -0.017 0.000 0.732 75 K HN 0.242 nan 8.250 nan 0.000 0.451 76 I N 1.326 121.887 120.570 -0.016 0.000 2.335 76 I HA -0.203 3.967 4.170 -0.000 0.000 0.251 76 I C 2.099 178.208 176.117 -0.014 0.000 1.129 76 I CA 1.023 62.314 61.300 -0.016 0.000 1.402 76 I CB -1.232 36.758 38.000 -0.016 0.000 1.069 76 I HN -0.007 nan 8.210 nan 0.000 0.424 77 A N -0.110 122.702 122.820 -0.013 0.000 2.172 77 A HA -0.085 4.235 4.320 -0.000 0.000 0.216 77 A C 2.170 179.747 177.584 -0.010 0.000 1.154 77 A CA 0.821 52.851 52.037 -0.012 0.000 0.701 77 A CB -0.471 18.523 19.000 -0.010 0.000 0.789 77 A HN 0.405 nan 8.150 nan 0.000 0.465 78 M N -0.335 119.259 119.600 -0.010 0.000 2.495 78 M HA 0.228 4.708 4.480 -0.000 0.000 0.237 78 M C -0.274 176.021 176.300 -0.008 0.000 1.131 78 M CA 0.123 55.418 55.300 -0.008 0.000 1.032 78 M CB -0.056 32.539 32.600 -0.008 0.000 1.513 78 M HN 0.219 nan 8.290 nan 0.000 0.488 79 L N 1.134 122.351 121.223 -0.010 0.000 2.417 79 L HA 0.245 4.585 4.340 -0.000 0.000 0.268 79 L C -2.010 174.855 176.870 -0.008 0.000 1.158 79 L CA -1.900 52.935 54.840 -0.009 0.000 0.819 79 L CB -0.198 41.854 42.059 -0.012 0.000 1.112 79 L HN -0.145 nan 8.230 nan 0.000 0.458 80 P HA 0.079 nan 4.420 nan 0.000 0.271 80 P C 0.517 177.813 177.300 -0.007 0.000 1.233 80 P CA -0.010 63.087 63.100 -0.005 0.000 0.789 80 P CB 0.543 32.242 31.700 -0.001 0.000 0.951 81 Q N 1.344 121.140 119.800 -0.007 0.000 2.014 81 Q HA -0.106 4.234 4.340 -0.000 0.000 0.207 81 Q C 1.910 177.902 176.000 -0.014 0.000 0.993 81 Q CA 2.246 58.043 55.803 -0.011 0.000 0.850 81 Q CB -2.070 26.662 28.738 -0.009 0.000 0.916 81 Q HN 0.694 nan 8.270 nan 0.000 0.417 82 G N 0.819 109.616 108.800 -0.005 0.000 3.474 82 G HA2 0.382 4.342 3.960 -0.000 0.000 0.269 82 G HA3 0.382 4.342 3.960 -0.000 0.000 0.269 82 G C -0.157 174.752 174.900 0.015 0.000 1.339 82 G CA 0.373 45.473 45.100 0.000 0.000 1.258 82 G HN 0.404 nan 8.290 nan 0.000 0.560 83 S N 0.516 116.217 115.700 0.002 0.000 2.562 83 S HA 0.241 4.711 4.470 -0.000 0.000 0.281 83 S C -0.331 174.291 174.600 0.038 0.000 1.333 83 S CA -0.001 58.211 58.200 0.019 0.000 1.052 83 S CB 0.950 64.150 63.200 0.000 0.000 0.884 83 S HN 0.491 nan 8.310 nan 0.000 0.506 84 H N 0.990 120.040 119.070 -0.033 0.000 3.172 84 H HA 0.499 5.055 4.556 -0.000 0.000 0.322 84 H C -1.309 173.988 175.328 -0.052 0.000 1.003 84 H CA -0.666 55.356 56.048 -0.042 0.000 1.466 84 H CB 0.862 30.599 29.762 -0.041 0.000 1.673 84 H HN 0.699 nan 8.280 nan 0.000 0.512 85 C N 6.029 125.451 119.300 0.203 0.000 3.113 85 C HA 0.332 4.792 4.460 -0.000 0.000 0.376 85 C C -0.945 174.067 174.990 0.037 0.000 1.077 85 C CA -0.866 58.202 59.018 0.084 0.000 1.253 85 C CB 0.807 28.566 27.740 0.031 0.000 1.637 85 C HN 0.894 nan 8.230 nan 0.000 0.535 86 N N 2.621 121.307 118.700 -0.023 0.000 2.416 86 N HA 0.402 5.142 4.740 -0.000 0.000 0.246 86 N C -0.114 175.435 175.510 0.065 0.000 1.260 86 N CA 0.566 53.578 53.050 -0.063 0.000 0.897 86 N CB 1.030 39.376 38.487 -0.235 0.000 1.110 86 N HN 0.947 nan 8.380 nan 0.000 0.439 87 S N -0.604 115.159 115.700 0.105 0.000 2.588 87 S HA 0.597 5.067 4.470 -0.000 0.000 0.275 87 S C -1.737 173.020 174.600 0.261 0.000 1.130 87 S CA -1.043 57.251 58.200 0.156 0.000 0.855 87 S CB 1.952 65.198 63.200 0.076 0.000 1.116 87 S HN 0.643 nan 8.310 nan 0.000 0.472 88 W N 3.620 124.940 121.300 0.033 0.000 2.647 88 W HA 0.606 5.266 4.660 0.000 0.000 0.328 88 W C -0.931 175.594 176.519 0.010 0.000 1.018 88 W CA -1.227 56.127 57.345 0.015 0.000 1.245 88 W CB 1.195 30.655 29.460 0.001 0.000 1.356 88 W HN 1.005 nan 8.180 nan 0.000 0.443 89 R N 4.857 125.456 120.500 0.164 0.000 2.514 89 R HA 0.817 5.157 4.340 -0.000 0.000 0.301 89 R C -1.607 174.652 176.300 -0.070 0.000 0.962 89 R CA -0.972 55.092 56.100 -0.061 0.000 0.882 89 R CB 1.673 31.979 30.300 0.009 0.000 1.143 89 R HN 0.331 nan 8.270 nan 0.000 0.452 90 L N 2.252 123.347 121.223 -0.213 0.000 2.296 90 L HA 0.487 4.827 4.340 -0.000 0.000 0.286 90 L C 1.007 177.846 176.870 -0.052 0.000 1.023 90 L CA 0.206 54.975 54.840 -0.118 0.000 0.812 90 L CB 1.796 43.707 42.059 -0.247 0.000 1.223 90 L HN 1.013 nan 8.230 nan 0.000 0.421 91 G N 1.398 110.202 108.800 0.007 0.000 2.249 91 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.273 91 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.273 91 G C 0.325 175.225 174.900 0.000 0.000 1.036 91 G CA 0.596 45.699 45.100 0.005 0.000 0.824 91 G HN 0.812 nan 8.290 nan 0.000 0.504 92 T N -0.833 113.726 114.554 0.009 0.000 3.422 92 T HA 0.419 4.769 4.350 -0.000 0.000 0.327 92 T C 0.916 175.628 174.700 0.021 0.000 0.840 92 T CA 0.229 62.332 62.100 0.006 0.000 1.126 92 T CB 0.292 69.153 68.868 -0.012 0.000 1.008 92 T HN 0.056 nan 8.240 nan 0.000 0.485 93 D N 1.634 122.048 120.400 0.024 0.000 2.182 93 D HA -0.088 4.552 4.640 -0.000 0.000 0.201 93 D C 0.886 177.203 176.300 0.027 0.000 0.986 93 D CA 0.862 54.881 54.000 0.031 0.000 0.847 93 D CB 0.285 41.101 40.800 0.026 0.000 0.942 93 D HN 0.614 nan 8.370 nan 0.000 0.467 94 E N 1.973 122.184 120.200 0.017 0.000 2.341 94 E HA 0.056 4.406 4.350 -0.000 0.000 0.256 94 E C -2.459 174.150 176.600 0.015 0.000 1.125 94 E CA -1.504 54.904 56.400 0.013 0.000 0.939 94 E CB 0.571 30.274 29.700 0.006 0.000 0.991 94 E HN -0.056 nan 8.360 nan 0.000 0.458 95 P HA -0.054 nan 4.420 nan 0.000 0.265 95 P C -0.566 176.738 177.300 0.007 0.000 1.187 95 P CA 0.287 63.398 63.100 0.018 0.000 0.766 95 P CB 0.443 32.154 31.700 0.019 0.000 0.820 96 L N 1.533 122.758 121.223 0.005 0.000 2.466 96 L HA 0.139 4.479 4.340 -0.000 0.000 0.257 96 L C 1.573 178.433 176.870 -0.016 0.000 1.189 96 L CA -0.011 54.825 54.840 -0.006 0.000 0.813 96 L CB 0.287 42.343 42.059 -0.005 0.000 1.118 96 L HN 0.397 nan 8.230 nan 0.000 0.471 97 S N 0.621 116.308 115.700 -0.022 0.000 2.446 97 S HA 0.024 4.494 4.470 -0.000 0.000 0.225 97 S C 0.442 175.013 174.600 -0.048 0.000 1.016 97 S CA -0.160 58.022 58.200 -0.031 0.000 0.943 97 S CB -0.100 63.084 63.200 -0.026 0.000 0.786 97 S HN 0.373 nan 8.310 nan 0.000 0.508 98 L N 3.868 125.065 121.223 -0.044 0.000 2.628 98 L HA 0.062 4.402 4.340 -0.000 0.000 0.274 98 L C 0.404 177.216 176.870 -0.097 0.000 1.209 98 L CA 0.166 54.971 54.840 -0.058 0.000 0.930 98 L CB -0.350 41.690 42.059 -0.032 0.000 1.183 98 L HN 0.174 nan 8.230 nan 0.000 0.492 99 E N 4.092 124.188 120.200 -0.174 0.000 2.392 99 E HA 0.497 4.847 4.350 -0.000 0.000 0.264 99 E C 0.185 176.614 176.600 -0.284 0.000 1.024 99 E CA 0.458 56.673 56.400 -0.308 0.000 0.903 99 E CB 0.414 29.778 29.700 -0.561 0.000 0.963 99 E HN 0.962 nan 8.360 nan 0.000 0.432 100 G N 1.634 110.317 108.800 -0.196 0.000 2.347 100 G HA2 0.236 4.196 3.960 -0.000 0.000 0.341 100 G HA3 0.236 4.196 3.960 -0.000 0.000 0.341 100 G C -1.095 173.723 174.900 -0.137 0.000 1.287 100 G CA -0.539 44.527 45.100 -0.057 0.000 0.984 100 G HN 0.733 nan 8.290 nan 0.000 0.526 101 A N -0.146 122.522 122.820 -0.253 0.000 2.451 101 A HA 0.614 4.934 4.320 -0.000 0.000 0.266 101 A C 0.471 177.816 177.584 -0.399 0.000 1.119 101 A CA 0.400 52.141 52.037 -0.494 0.000 0.786 101 A CB 0.130 18.672 19.000 -0.762 0.000 1.061 101 A HN 0.605 nan 8.150 nan 0.000 0.503 102 Q N 1.928 121.491 119.800 -0.395 0.000 2.347 102 Q HA 0.438 4.778 4.340 -0.000 0.000 0.262 102 Q C -1.028 174.916 176.000 -0.093 0.000 0.980 102 Q CA -0.516 55.203 55.803 -0.139 0.000 0.867 102 Q CB 2.048 30.768 28.738 -0.031 0.000 1.242 102 Q HN 0.530 nan 8.270 nan 0.000 0.453 103 V N 2.084 122.024 119.914 0.044 0.000 2.407 103 V HA 0.600 4.720 4.120 -0.000 0.000 0.278 103 V C -0.191 176.041 176.094 0.231 0.000 1.037 103 V CA -0.445 61.916 62.300 0.102 0.000 0.900 103 V CB 1.243 33.034 31.823 -0.054 0.000 0.983 103 V HN 0.805 nan 8.190 nan 0.000 0.459 104 A N 4.458 127.400 122.820 0.204 0.000 2.343 104 A HA 0.916 5.236 4.320 -0.000 0.000 0.316 104 A C -0.085 177.627 177.584 0.214 0.000 1.104 104 A CA -0.298 51.869 52.037 0.216 0.000 0.768 104 A CB 1.593 20.679 19.000 0.144 0.000 1.213 104 A HN 1.032 nan 8.150 nan 0.000 0.456 105 S N 1.907 117.768 115.700 0.269 0.000 2.651 105 S HA 0.878 5.348 4.470 -0.000 0.000 0.279 105 S C -3.263 171.440 174.600 0.171 0.000 1.148 105 S CA -1.485 56.858 58.200 0.238 0.000 0.837 105 S CB 1.375 64.802 63.200 0.378 0.000 1.138 105 S HN 0.362 nan 8.310 nan 0.000 0.478 106 P HA 0.397 nan 4.420 nan 0.000 0.274 106 P C -0.346 177.001 177.300 0.078 0.000 1.260 106 P CA -0.237 62.915 63.100 0.086 0.000 0.793 106 P CB 0.097 31.841 31.700 0.074 0.000 1.048 107 A N 0.641 123.486 122.820 0.041 0.000 2.492 107 A HA -0.015 4.305 4.320 -0.000 0.000 0.236 107 A C 1.369 178.972 177.584 0.031 0.000 1.078 107 A CA -0.077 51.969 52.037 0.016 0.000 0.773 107 A CB -0.762 18.241 19.000 0.004 0.000 1.023 107 A HN 0.679 nan 8.150 nan 0.000 0.504 108 L N 1.681 122.908 121.223 0.007 0.000 2.013 108 L HA -0.144 4.196 4.340 -0.000 0.000 0.212 108 L C 2.602 179.493 176.870 0.035 0.000 1.073 108 L CA 3.018 57.874 54.840 0.027 0.000 0.753 108 L CB -0.930 41.125 42.059 -0.007 0.000 0.890 108 L HN 0.925 nan 8.230 nan 0.000 0.432 109 T N -1.388 113.178 114.554 0.019 0.000 2.720 109 T HA -0.204 4.146 4.350 -0.000 0.000 0.268 109 T C 1.607 176.324 174.700 0.028 0.000 1.037 109 T CA 1.825 63.937 62.100 0.020 0.000 1.144 109 T CB -0.350 68.525 68.868 0.011 0.000 0.864 109 T HN 0.490 nan 8.240 nan 0.000 0.444 110 D N 0.704 121.124 120.400 0.032 0.000 2.097 110 D HA -0.052 4.588 4.640 -0.000 0.000 0.195 110 D C 2.055 178.384 176.300 0.048 0.000 0.989 110 D CA 0.783 54.805 54.000 0.037 0.000 0.827 110 D CB -0.602 40.222 40.800 0.040 0.000 0.966 110 D HN 0.321 nan 8.370 nan 0.000 0.456 111 L N 1.068 122.331 121.223 0.066 0.000 2.131 111 L HA -0.113 4.227 4.340 -0.000 0.000 0.210 111 L C 2.145 179.054 176.870 0.065 0.000 1.092 111 L CA 1.547 56.437 54.840 0.083 0.000 0.759 111 L CB -0.188 41.950 42.059 0.131 0.000 0.903 111 L HN -0.118 nan 8.230 nan 0.000 0.435 112 R N -1.133 119.400 120.500 0.054 0.000 2.115 112 R HA 0.013 4.353 4.340 -0.000 0.000 0.226 112 R C 2.069 178.387 176.300 0.030 0.000 1.100 112 R CA 1.023 57.147 56.100 0.041 0.000 0.980 112 R CB -0.376 29.944 30.300 0.034 0.000 0.875 112 R HN 0.458 nan 8.270 nan 0.000 0.445 113 A N 0.576 123.413 122.820 0.030 0.000 2.132 113 A HA 0.002 4.322 4.320 -0.000 0.000 0.213 113 A C 0.508 178.106 177.584 0.024 0.000 1.154 113 A CA 0.286 52.337 52.037 0.023 0.000 0.753 113 A CB 0.061 19.074 19.000 0.021 0.000 0.826 113 A HN 0.182 nan 8.150 nan 0.000 0.469 114 N N -0.536 118.182 118.700 0.030 0.000 2.569 114 N HA 0.401 5.141 4.740 -0.000 0.000 0.254 114 N C -2.499 173.029 175.510 0.030 0.000 1.004 114 N CA -2.025 51.042 53.050 0.029 0.000 0.904 114 N CB 1.646 40.151 38.487 0.031 0.000 1.165 114 N HN -0.205 nan 8.380 nan 0.000 0.513 115 P HA -0.117 nan 4.420 nan 0.000 0.217 115 P C 0.751 178.069 177.300 0.029 0.000 1.148 115 P CA 1.357 64.470 63.100 0.021 0.000 0.828 115 P CB 0.320 32.028 31.700 0.014 0.000 0.783 116 T N -1.059 113.512 114.554 0.030 0.000 2.821 116 T HA -0.096 4.254 4.350 -0.000 0.000 0.267 116 T C 1.868 176.594 174.700 0.044 0.000 1.046 116 T CA 1.456 63.576 62.100 0.035 0.000 1.139 116 T CB -0.770 68.116 68.868 0.029 0.000 0.871 116 T HN 0.067 nan 8.240 nan 0.000 0.454 117 A N 1.881 124.728 122.820 0.045 0.000 1.898 117 A HA -0.070 4.250 4.320 -0.000 0.000 0.216 117 A C 2.382 180.004 177.584 0.064 0.000 1.181 117 A CA 1.195 53.265 52.037 0.056 0.000 0.620 117 A CB -0.433 18.603 19.000 0.059 0.000 0.819 117 A HN 0.397 nan 8.150 nan 0.000 0.442 118 R N -0.365 120.170 120.500 0.058 0.000 2.083 118 R HA -0.102 4.238 4.340 -0.000 0.000 0.237 118 R C 2.468 178.817 176.300 0.082 0.000 1.137 118 R CA 1.356 57.491 56.100 0.057 0.000 0.951 118 R CB -0.544 29.776 30.300 0.033 0.000 0.851 118 R HN 0.489 nan 8.270 nan 0.000 0.434 119 A N 1.121 123.988 122.820 0.079 0.000 1.978 119 A HA -0.117 4.203 4.320 -0.000 0.000 0.220 119 A C 2.314 179.980 177.584 0.135 0.000 1.170 119 A CA 1.726 53.834 52.037 0.118 0.000 0.636 119 A CB -0.558 18.492 19.000 0.083 0.000 0.810 119 A HN 0.429 nan 8.150 nan 0.000 0.448 120 A N -0.691 122.182 122.820 0.088 0.000 1.968 120 A HA 0.104 4.424 4.320 -0.000 0.000 0.217 120 A C 2.136 179.757 177.584 0.062 0.000 1.169 120 A CA 1.150 53.226 52.037 0.064 0.000 0.638 120 A CB -0.446 18.584 19.000 0.050 0.000 0.812 120 A HN 0.496 nan 8.150 nan 0.000 0.446 121 L N -1.177 120.092 121.223 0.077 0.000 2.017 121 L HA -0.175 4.165 4.340 -0.000 0.000 0.208 121 L C 2.509 179.422 176.870 0.071 0.000 1.073 121 L CA 1.680 56.546 54.840 0.043 0.000 0.745 121 L CB -0.346 41.721 42.059 0.013 0.000 0.894 121 L HN 0.822 nan 8.230 nan 0.000 0.432 122 W N 0.202 121.461 121.300 -0.068 0.000 2.338 122 W HA -0.327 4.333 4.660 -0.000 0.000 0.304 122 W C 2.516 179.024 176.519 -0.018 0.000 1.212 122 W CA 1.563 58.877 57.345 -0.052 0.000 1.264 122 W CB -0.226 29.212 29.460 -0.037 0.000 1.142 122 W HN 0.241 nan 8.180 nan 0.000 0.512 123 Q N 0.805 120.559 119.800 -0.076 0.000 2.084 123 Q HA -0.318 4.022 4.340 -0.000 0.000 0.202 123 Q C 2.285 178.159 176.000 -0.209 0.000 0.978 123 Q CA 2.383 58.070 55.803 -0.194 0.000 0.844 123 Q CB -0.889 27.812 28.738 -0.061 0.000 0.898 123 Q HN 0.729 nan 8.270 nan 0.000 0.426 124 Q N -0.656 119.075 119.800 -0.115 0.000 2.050 124 Q HA -0.106 4.234 4.340 -0.000 0.000 0.202 124 Q C 2.244 178.199 176.000 -0.075 0.000 0.980 124 Q CA 1.978 57.735 55.803 -0.077 0.000 0.840 124 Q CB -0.313 28.437 28.738 0.020 0.000 0.898 124 Q HN 0.710 nan 8.270 nan 0.000 0.424 125 I N 0.236 120.726 120.570 -0.133 0.000 2.208 125 I HA -0.372 3.798 4.170 -0.000 0.000 0.245 125 I C 2.425 178.403 176.117 -0.232 0.000 1.097 125 I CA 0.866 62.054 61.300 -0.187 0.000 1.363 125 I CB -0.368 37.492 38.000 -0.233 0.000 1.051 125 I HN 0.407 nan 8.210 nan 0.000 0.413 126 C N 0.236 119.269 119.300 -0.444 0.000 2.419 126 C HA -0.137 4.323 4.460 -0.000 0.000 0.281 126 C C 2.958 177.819 174.990 -0.215 0.000 1.336 126 C CA 1.296 60.090 59.018 -0.374 0.000 1.770 126 C CB -1.169 26.236 27.740 -0.559 0.000 1.929 126 C HN 0.505 nan 8.230 nan 0.000 0.509 127 T N -0.774 113.625 114.554 -0.258 0.000 2.881 127 T HA -0.140 4.210 4.350 -0.000 0.000 0.270 127 T C 0.618 175.098 174.700 -0.366 0.000 1.068 127 T CA 1.335 63.231 62.100 -0.339 0.000 1.131 127 T CB -0.294 68.288 68.868 -0.478 0.000 0.871 127 T HN 0.687 nan 8.240 nan 0.000 0.479 128 Y N 1.307 121.575 120.300 -0.053 0.000 2.833 128 Y HA 0.244 4.794 4.550 0.000 0.000 0.339 128 Y C 1.688 177.536 175.900 -0.087 0.000 1.032 128 Y CA -0.848 57.242 58.100 -0.017 0.000 1.450 128 Y CB -0.263 38.286 38.460 0.149 0.000 1.296 128 Y HN 0.383 nan 8.280 nan 0.000 0.535 129 E N -1.317 118.868 120.200 -0.025 0.000 2.153 129 E HA -0.276 4.074 4.350 -0.000 0.000 0.194 129 E C 1.883 178.435 176.600 -0.081 0.000 0.988 129 E CA 1.604 57.938 56.400 -0.109 0.000 0.811 129 E CB -0.441 29.373 29.700 0.190 0.000 0.746 129 E HN 0.772 nan 8.360 nan 0.000 0.466 130 H N 1.400 120.456 119.070 -0.023 0.000 2.457 130 H HA -0.064 4.492 4.556 -0.000 0.000 0.294 130 H C 1.573 176.842 175.328 -0.098 0.000 1.064 130 H CA 1.528 57.562 56.048 -0.024 0.000 1.330 130 H CB -0.610 29.145 29.762 -0.011 0.000 1.395 130 H HN 0.293 nan 8.280 nan 0.000 0.541 131 D N -0.931 119.363 120.400 -0.177 0.000 2.183 131 D HA -0.015 4.625 4.640 -0.000 0.000 0.205 131 D C 1.364 177.304 176.300 -0.599 0.000 0.962 131 D CA 0.941 54.702 54.000 -0.399 0.000 0.849 131 D CB -0.034 40.437 40.800 -0.548 0.000 0.978 131 D HN 0.680 nan 8.370 nan 0.000 0.488 132 F N 0.002 119.749 119.950 -0.338 0.000 2.383 132 F HA 0.096 4.623 4.527 -0.000 0.000 0.287 132 F C 0.713 176.373 175.800 -0.232 0.000 1.069 132 F CA 0.076 57.849 58.000 -0.377 0.000 1.402 132 F CB 0.266 38.919 39.000 -0.578 0.000 1.116 132 F HN -0.175 nan 8.300 nan 0.000 0.549 133 F N 0.080 120.152 119.950 0.203 0.000 2.646 133 F HA 0.500 5.027 4.527 -0.000 0.000 0.336 133 F C -2.956 172.893 175.800 0.080 0.000 1.437 133 F CA -3.594 54.483 58.000 0.129 0.000 1.142 133 F CB -1.522 37.563 39.000 0.141 0.000 1.530 133 F HN -0.278 nan 8.300 nan 0.000 0.591 134 P HA 0.084 nan 4.420 nan 0.000 0.269 134 P C 0.179 177.552 177.300 0.122 0.000 1.209 134 P CA -0.236 62.931 63.100 0.112 0.000 0.776 134 P CB 0.777 32.500 31.700 0.039 0.000 0.876 135 R N 1.448 122.006 120.500 0.095 0.000 2.638 135 R HA 0.039 4.379 4.340 -0.000 0.000 0.268 135 R C 0.704 177.038 176.300 0.056 0.000 1.006 135 R CA 0.066 56.211 56.100 0.074 0.000 1.088 135 R CB -1.405 28.928 30.300 0.055 0.000 0.950 135 R HN 0.741 nan 8.270 nan 0.000 0.419 136 N N -0.299 118.432 118.700 0.052 0.000 2.535 136 N HA 0.065 4.805 4.740 -0.000 0.000 0.294 136 N C -1.190 174.337 175.510 0.029 0.000 1.408 136 N CA -0.461 52.612 53.050 0.039 0.000 0.927 136 N CB -0.051 38.461 38.487 0.043 0.000 1.276 136 N HN 0.720 nan 8.380 nan 0.000 0.505 137 D N 0.000 120.416 120.400 0.027 0.000 6.856 137 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 137 D CA 0.000 54.012 54.000 0.021 0.000 0.868 137 D CB 0.000 40.811 40.800 0.018 0.000 0.688 137 D HN 0.000 nan 8.370 nan 0.000 0.683