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 1gba_1_A DATA FIRST_RESID 15 DATA SEQUENCE NIVGGXXXXX XXXXXXIEYS INXNASLcSG FSVATKGFVT AGHcVNATXA DATA SEQUENCE RIGXXXXXXX XXXXXXGAVV GXTAARVXXF PXXXXGNDRA WVSLTSAQTL DATA SEQUENCE XXXXLTVRGS TXXXEAAVGA AVcRSGRTTX XXXXXXXXXX XGYQcGTITA DATA SEQUENCE KNVTANYXAE GAVRGLTQGN AXXXcAGRGD SGGSWISAXX XXGQAQGVMS DATA SEQUENCE GANVNcGSQR SSLFERLQPI LSQYGLSLVT G 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 15 N HA 0.000 nan 4.740 nan 0.000 0.220 15 N C 0.000 175.496 175.510 -0.023 0.000 1.280 15 N CA 0.000 53.046 53.050 -0.007 0.000 0.885 15 N CB 0.000 38.480 38.487 -0.011 0.000 1.341 16 I N 2.131 122.690 120.570 -0.018 0.000 2.297 16 I HA 0.443 4.613 4.170 -0.001 0.000 0.291 16 I C -0.085 175.997 176.117 -0.060 0.000 1.033 16 I CA -0.592 60.676 61.300 -0.054 0.000 1.253 16 I CB 0.680 38.687 38.000 0.011 0.000 1.396 16 I HN 0.164 nan 8.210 nan 0.000 0.476 17 V N 4.820 124.671 119.914 -0.106 0.000 2.709 17 V HA 0.588 4.707 4.120 -0.001 0.000 0.308 17 V C 0.644 176.646 176.094 -0.153 0.000 1.062 17 V CA -0.848 61.398 62.300 -0.090 0.000 0.901 17 V CB 2.253 34.032 31.823 -0.073 0.000 1.003 17 V HN 0.877 nan 8.190 nan 0.000 0.425 18 G N 2.046 110.750 108.800 -0.160 0.000 2.380 18 G HA2 0.525 4.485 3.960 -0.001 0.000 0.242 18 G HA3 0.525 4.485 3.960 -0.001 0.000 0.242 18 G C 0.396 175.175 174.900 -0.202 0.000 1.298 18 G CA 0.881 45.819 45.100 -0.271 0.000 0.878 18 G HN 1.708 nan 8.290 nan 0.000 0.542 32 E N 2.094 122.276 120.200 -0.030 0.000 2.331 32 E HA 0.476 4.825 4.350 -0.001 0.000 0.272 32 E C -1.875 174.760 176.600 0.059 0.000 1.036 32 E CA -0.421 55.964 56.400 -0.025 0.000 0.864 32 E CB 1.168 30.838 29.700 -0.049 0.000 1.035 32 E HN 0.556 nan 8.360 nan 0.000 0.408 33 Y N 0.364 120.628 120.300 -0.061 0.000 2.534 33 Y HA 0.506 5.055 4.550 -0.002 0.000 0.345 33 Y C -0.983 174.918 175.900 0.001 0.000 1.031 33 Y CA -1.107 56.983 58.100 -0.017 0.000 1.022 33 Y CB 0.895 39.371 38.460 0.027 0.000 1.292 33 Y HN 0.401 nan 8.280 nan 0.000 0.459 34 S N 2.253 117.950 115.700 -0.006 0.000 2.722 34 S HA 0.837 5.306 4.470 -0.001 0.000 0.292 34 S C -1.019 173.592 174.600 0.017 0.000 1.135 34 S CA -0.687 57.457 58.200 -0.093 0.000 1.003 34 S CB 1.692 64.871 63.200 -0.035 0.000 1.067 34 S HN 0.590 nan 8.310 nan 0.000 0.546 35 I N 2.102 122.653 120.570 -0.033 0.000 2.447 35 I HA 0.434 4.603 4.170 -0.001 0.000 0.287 35 I C -0.301 175.819 176.117 0.004 0.000 1.023 35 I CA -0.162 61.153 61.300 0.026 0.000 1.083 35 I CB 1.103 39.102 38.000 -0.001 0.000 1.245 35 I HN 0.729 nan 8.210 nan 0.000 0.434 39 A N -0.378 122.427 122.820 -0.026 0.000 1.742 39 A HA 0.499 4.818 4.320 -0.001 0.000 0.167 39 A C 0.499 178.052 177.584 -0.051 0.000 1.913 39 A CA 0.312 52.330 52.037 -0.032 0.000 1.331 39 A CB -0.191 18.795 19.000 -0.024 0.000 0.968 39 A HN 0.025 nan 8.150 nan 0.000 0.739 40 S N 0.174 115.836 115.700 -0.062 0.000 2.584 40 S HA 0.548 5.018 4.470 -0.001 0.000 0.270 40 S C -0.376 174.134 174.600 -0.149 0.000 1.346 40 S CA 0.132 58.276 58.200 -0.092 0.000 1.018 40 S CB 0.299 63.445 63.200 -0.091 0.000 0.899 40 S HN 0.371 nan 8.310 nan 0.000 0.542 41 L N 0.740 121.856 121.223 -0.179 0.000 2.354 41 L HA 0.680 5.020 4.340 -0.001 0.000 0.269 41 L C -0.472 176.203 176.870 -0.326 0.000 1.005 41 L CA -0.642 54.041 54.840 -0.262 0.000 0.819 41 L CB 1.783 43.739 42.059 -0.172 0.000 1.311 41 L HN 0.663 nan 8.230 nan 0.000 0.423 42 c N -0.375 117.909 118.600 -0.527 0.000 3.335 42 c HA 0.714 5.284 4.570 -0.001 0.000 0.356 42 c C 0.408 174.306 174.090 -0.319 0.000 1.570 42 c CA -0.206 55.873 56.329 -0.417 0.000 1.271 42 c CB 2.264 44.503 42.510 -0.452 0.000 1.873 42 c HN 0.975 nan 8.230 nan 0.000 0.439 43 S N -0.760 114.915 115.700 -0.041 0.000 4.302 43 S HA 0.778 5.247 4.470 -0.001 0.000 0.218 43 S C 0.676 175.379 174.600 0.172 0.000 1.068 43 S CA 0.427 58.655 58.200 0.046 0.000 1.744 43 S CB 0.704 63.889 63.200 -0.026 0.000 0.931 43 S HN 1.075 nan 8.310 nan 0.000 0.734 44 G N -0.450 108.247 108.800 -0.170 0.000 2.522 44 G HA2 0.535 4.495 3.960 -0.001 0.000 0.177 44 G HA3 0.535 4.495 3.960 -0.001 0.000 0.177 44 G C -1.050 173.441 174.900 -0.682 0.000 1.298 44 G CA -0.045 44.870 45.100 -0.308 0.000 0.670 44 G HN 0.388 nan 8.290 nan 0.000 0.664 45 F N 0.891 120.904 119.950 0.104 0.000 2.628 45 F HA 0.560 5.087 4.527 -0.001 0.000 0.309 45 F C -0.079 175.799 175.800 0.130 0.000 1.108 45 F CA -0.896 57.157 58.000 0.087 0.000 0.971 45 F CB 2.163 41.216 39.000 0.088 0.000 1.279 45 F HN -0.019 nan 8.300 nan 0.000 0.441 46 S N 2.039 117.907 115.700 0.279 0.000 2.533 46 S HA 0.564 5.034 4.470 -0.001 0.000 0.282 46 S C -0.217 174.498 174.600 0.192 0.000 1.304 46 S CA -0.497 57.834 58.200 0.218 0.000 1.063 46 S CB 0.565 63.852 63.200 0.145 0.000 0.881 46 S HN 0.571 nan 8.310 nan 0.000 0.493 47 V N -0.181 119.828 119.914 0.159 0.000 3.182 47 V HA 0.847 4.966 4.120 -0.001 0.000 0.308 47 V C 0.855 176.971 176.094 0.037 0.000 1.240 47 V CA -0.687 61.657 62.300 0.073 0.000 1.063 47 V CB 0.950 32.791 31.823 0.031 0.000 1.076 47 V HN 0.741 nan 8.190 nan 0.000 0.446 48 A N -0.051 122.779 122.820 0.017 0.000 2.255 48 A HA 0.030 4.350 4.320 -0.001 0.000 0.218 48 A C 1.074 178.682 177.584 0.040 0.000 1.175 48 A CA 1.771 53.822 52.037 0.025 0.000 0.682 48 A CB -1.297 17.717 19.000 0.024 0.000 0.784 48 A HN 1.043 nan 8.150 nan 0.000 0.482 49 T N 1.275 115.863 114.554 0.056 0.000 2.856 49 T HA 0.382 4.731 4.350 -0.001 0.000 0.292 49 T C 0.017 174.781 174.700 0.107 0.000 0.980 49 T CA -0.330 61.830 62.100 0.100 0.000 1.091 49 T CB 1.135 70.109 68.868 0.176 0.000 0.936 49 T HN 0.367 nan 8.240 nan 0.000 0.503 50 K N 1.443 121.912 120.400 0.115 0.000 2.118 50 K HA 0.696 5.015 4.320 -0.001 0.000 0.267 50 K C 0.378 177.093 176.600 0.191 0.000 0.991 50 K CA -0.790 55.568 56.287 0.119 0.000 0.916 50 K CB 1.528 34.081 32.500 0.089 0.000 1.041 50 K HN 0.787 nan 8.250 nan 0.000 0.455 51 G N 1.221 110.148 108.800 0.212 0.000 2.606 51 G HA2 0.614 4.573 3.960 -0.001 0.000 0.300 51 G HA3 0.614 4.573 3.960 -0.001 0.000 0.300 51 G C -1.874 173.189 174.900 0.271 0.000 1.360 51 G CA -0.850 44.402 45.100 0.253 0.000 0.783 51 G HN 0.484 nan 8.290 nan 0.000 0.484 52 F N -0.451 119.589 119.950 0.150 0.000 2.588 52 F HA 0.769 5.294 4.527 -0.002 0.000 0.310 52 F C -0.199 175.684 175.800 0.138 0.000 1.082 52 F CA -1.715 56.344 58.000 0.098 0.000 0.929 52 F CB 1.217 40.207 39.000 -0.017 0.000 1.254 52 F HN 0.601 nan 8.300 nan 0.000 0.455 53 V N 0.085 120.257 119.914 0.431 0.000 2.785 53 V HA 0.882 5.002 4.120 -0.001 0.000 0.300 53 V C -0.103 176.232 176.094 0.401 0.000 1.062 53 V CA 0.215 62.735 62.300 0.366 0.000 1.029 53 V CB 0.908 32.945 31.823 0.356 0.000 1.024 53 V HN 1.243 nan 8.190 nan 0.000 0.477 54 T N 1.121 115.861 114.554 0.309 0.000 2.653 54 T HA 0.675 5.025 4.350 -0.001 0.000 0.306 54 T C -0.647 174.176 174.700 0.204 0.000 1.426 54 T CA 0.020 62.289 62.100 0.282 0.000 1.008 54 T CB 1.366 70.462 68.868 0.379 0.000 1.692 54 T HN 1.613 nan 8.240 nan 0.000 0.483 55 A N 0.269 123.162 122.820 0.123 0.000 2.354 55 A HA 0.593 4.912 4.320 -0.001 0.000 0.269 55 A C 1.541 179.115 177.584 -0.017 0.000 1.109 55 A CA 0.384 52.442 52.037 0.036 0.000 0.800 55 A CB 0.073 18.974 19.000 -0.165 0.000 1.045 55 A HN 1.104 nan 8.150 nan 0.000 0.489 56 G N 0.782 109.629 108.800 0.078 0.000 2.422 56 G HA2 -0.258 3.702 3.960 -0.001 0.000 0.218 56 G HA3 -0.258 3.702 3.960 -0.001 0.000 0.218 56 G C 1.258 176.119 174.900 -0.067 0.000 1.146 56 G CA 1.250 46.411 45.100 0.102 0.000 0.769 56 G HN 1.059 nan 8.290 nan 0.000 0.547 57 H N -0.661 118.131 119.070 -0.464 0.000 2.545 57 H HA 0.006 4.561 4.556 -0.001 0.000 0.282 57 H C 1.998 177.097 175.328 -0.381 0.000 1.020 57 H CA 1.036 56.550 56.048 -0.889 0.000 1.243 57 H CB -0.755 28.046 29.762 -1.603 0.000 1.377 57 H HN 0.305 nan 8.280 nan 0.000 0.581 58 c N 1.288 119.635 118.600 -0.421 0.000 2.450 58 c HA 0.099 4.668 4.570 -0.001 0.000 0.279 58 c C 1.349 175.386 174.090 -0.088 0.000 1.335 58 c CA -0.156 56.021 56.329 -0.253 0.000 1.749 58 c CB -0.310 42.113 42.510 -0.146 0.000 1.963 58 c HN 0.257 nan 8.230 nan 0.000 0.501 59 V N 1.892 121.784 119.914 -0.036 0.000 2.509 59 V HA 0.255 4.374 4.120 -0.001 0.000 0.284 59 V C 0.345 176.394 176.094 -0.075 0.000 1.047 59 V CA 0.198 62.450 62.300 -0.080 0.000 0.952 59 V CB 0.701 32.487 31.823 -0.062 0.000 0.988 59 V HN 0.695 nan 8.190 nan 0.000 0.469 60 N N 0.824 119.456 118.700 -0.112 0.000 2.948 60 N HA -0.166 4.573 4.740 -0.001 0.000 0.239 60 N C 0.364 175.828 175.510 -0.076 0.000 0.954 60 N CA 0.575 53.565 53.050 -0.099 0.000 0.941 60 N CB -0.749 37.696 38.487 -0.069 0.000 1.101 60 N HN 0.963 nan 8.380 nan 0.000 0.579 61 A N 0.430 123.209 122.820 -0.068 0.000 2.445 61 A HA 0.474 4.794 4.320 -0.001 0.000 0.242 61 A C 0.916 178.473 177.584 -0.044 0.000 1.075 61 A CA 0.544 52.557 52.037 -0.040 0.000 0.777 61 A CB 0.416 19.403 19.000 -0.022 0.000 1.013 61 A HN 0.193 nan 8.150 nan 0.000 0.493 65 R N 0.701 121.314 120.500 0.189 0.000 2.670 65 R HA 0.782 5.121 4.340 -0.001 0.000 0.289 65 R C -1.265 175.125 176.300 0.150 0.000 0.965 65 R CA -0.619 55.556 56.100 0.125 0.000 0.899 65 R CB 2.168 32.512 30.300 0.073 0.000 1.173 65 R HN 0.630 nan 8.270 nan 0.000 0.456 66 I N 2.050 122.682 120.570 0.104 0.000 2.439 66 I HA 0.389 4.559 4.170 -0.001 0.000 0.285 66 I C 0.533 176.674 176.117 0.041 0.000 1.021 66 I CA -0.280 61.067 61.300 0.079 0.000 1.091 66 I CB 1.962 39.999 38.000 0.063 0.000 1.242 66 I HN 0.870 nan 8.210 nan 0.000 0.439 82 A N 0.692 123.526 122.820 0.023 0.000 2.305 82 A HA 0.738 5.057 4.320 -0.001 0.000 0.322 82 A C 0.141 177.745 177.584 0.032 0.000 1.187 82 A CA -0.404 51.647 52.037 0.023 0.000 0.825 82 A CB 1.523 20.534 19.000 0.019 0.000 1.164 82 A HN 0.625 nan 8.150 nan 0.000 0.498 83 V N 3.490 123.419 119.914 0.025 0.000 2.485 83 V HA 0.094 4.213 4.120 -0.001 0.000 0.287 83 V C 1.398 177.508 176.094 0.025 0.000 1.022 83 V CA 0.956 63.271 62.300 0.025 0.000 1.067 83 V CB 0.698 32.526 31.823 0.010 0.000 0.967 83 V HN 0.975 nan 8.190 nan 0.000 0.479 84 V N 2.187 122.124 119.914 0.037 0.000 3.523 84 V HA 0.778 4.897 4.120 -0.001 0.000 0.255 84 V C 0.741 176.837 176.094 0.004 0.000 1.226 84 V CA 0.893 63.217 62.300 0.039 0.000 1.092 84 V CB 0.091 31.964 31.823 0.084 0.000 0.817 84 V HN 1.035 nan 8.190 nan 0.000 0.458 88 A N 0.914 123.280 122.820 -0.757 0.000 1.996 88 A HA 0.941 5.260 4.320 -0.001 0.000 0.185 88 A C 0.573 177.852 177.584 -0.510 0.000 1.803 88 A CA 1.102 52.683 52.037 -0.760 0.000 1.335 88 A CB 0.247 18.406 19.000 -1.401 0.000 1.486 88 A HN 1.932 nan 8.150 nan 0.000 0.408 89 A N -0.274 122.230 122.820 -0.527 0.000 2.608 89 A HA 0.788 5.108 4.320 -0.001 0.000 0.292 89 A C -1.086 176.407 177.584 -0.151 0.000 1.066 89 A CA -0.188 51.701 52.037 -0.247 0.000 0.676 89 A CB 1.074 19.932 19.000 -0.237 0.000 1.277 89 A HN 1.272 nan 8.150 nan 0.000 0.413 90 R N -0.851 119.694 120.500 0.075 0.000 2.712 90 R HA 0.837 5.177 4.340 -0.001 0.000 0.272 90 R C -1.583 174.869 176.300 0.254 0.000 1.032 90 R CA -0.606 55.598 56.100 0.173 0.000 0.874 90 R CB 0.744 31.105 30.300 0.102 0.000 1.256 90 R HN 0.952 nan 8.270 nan 0.000 0.468 101 N N 0.554 119.293 118.700 0.065 0.000 2.815 101 N HA 0.581 5.320 4.740 -0.001 0.000 0.315 101 N C -1.841 173.828 175.510 0.265 0.000 1.320 101 N CA -0.246 52.882 53.050 0.130 0.000 0.846 101 N CB 2.092 40.653 38.487 0.122 0.000 1.344 101 N HN 0.233 nan 8.380 nan 0.000 0.593 102 D N 0.285 120.873 120.400 0.314 0.000 2.381 102 D HA 0.230 4.869 4.640 -0.001 0.000 0.245 102 D C -1.193 175.296 176.300 0.314 0.000 1.297 102 D CA -0.374 53.891 54.000 0.442 0.000 0.931 102 D CB 0.434 41.551 40.800 0.528 0.000 1.334 102 D HN 0.562 nan 8.370 nan 0.000 0.535 103 R N 1.001 121.680 120.500 0.297 0.000 2.680 103 R HA 0.953 5.292 4.340 -0.001 0.000 0.269 103 R C -1.637 174.839 176.300 0.293 0.000 1.026 103 R CA -1.196 55.080 56.100 0.293 0.000 0.889 103 R CB 1.506 31.996 30.300 0.317 0.000 1.241 103 R HN 0.138 nan 8.270 nan 0.000 0.463 104 A N 1.689 124.665 122.820 0.260 0.000 2.601 104 A HA 0.715 5.035 4.320 -0.001 0.000 0.291 104 A C -2.149 175.513 177.584 0.130 0.000 1.075 104 A CA -0.779 51.341 52.037 0.138 0.000 0.671 104 A CB 1.708 20.738 19.000 0.049 0.000 1.277 104 A HN 0.828 nan 8.150 nan 0.000 0.417 105 W N 0.767 121.898 121.300 -0.281 0.000 3.022 105 W HA 0.672 5.331 4.660 -0.000 0.000 0.335 105 W C -2.328 173.952 176.519 -0.399 0.000 1.133 105 W CA -1.046 56.115 57.345 -0.306 0.000 1.219 105 W CB 0.845 30.132 29.460 -0.289 0.000 1.409 105 W HN 0.531 nan 8.180 nan 0.000 0.507 106 V N 3.859 123.410 119.914 -0.605 0.000 2.370 106 V HA 0.252 4.371 4.120 -0.001 0.000 0.283 106 V C 0.454 176.133 176.094 -0.692 0.000 1.023 106 V CA -0.504 61.289 62.300 -0.846 0.000 0.857 106 V CB 1.179 32.204 31.823 -1.330 0.000 0.985 106 V HN 0.524 nan 8.190 nan 0.000 0.443 107 S N 6.428 121.689 115.700 -0.732 0.000 2.513 107 S HA 0.738 5.207 4.470 -0.001 0.000 0.276 107 S C -0.560 173.902 174.600 -0.231 0.000 1.254 107 S CA -0.693 57.260 58.200 -0.411 0.000 1.053 107 S CB 0.900 63.827 63.200 -0.455 0.000 0.958 107 S HN 0.482 nan 8.310 nan 0.000 0.491 108 L N 2.817 123.991 121.223 -0.082 0.000 2.344 108 L HA 0.501 4.841 4.340 -0.001 0.000 0.272 108 L C 1.147 178.012 176.870 -0.007 0.000 1.035 108 L CA -0.897 53.922 54.840 -0.034 0.000 0.807 108 L CB 1.640 43.722 42.059 0.038 0.000 1.237 108 L HN 0.880 nan 8.230 nan 0.000 0.442 109 T N -2.040 112.511 114.554 -0.005 0.000 2.766 109 T HA 0.058 4.408 4.350 -0.001 0.000 0.295 109 T C 1.101 175.813 174.700 0.019 0.000 1.024 109 T CA -0.592 61.510 62.100 0.003 0.000 1.018 109 T CB 0.946 69.814 68.868 0.000 0.000 1.002 109 T HN 0.553 nan 8.240 nan 0.000 0.532 110 S N 0.631 116.342 115.700 0.018 0.000 2.469 110 S HA 0.025 4.494 4.470 -0.001 0.000 0.238 110 S C 2.195 176.808 174.600 0.022 0.000 0.998 110 S CA 0.627 58.840 58.200 0.022 0.000 0.957 110 S CB -0.706 62.504 63.200 0.018 0.000 0.764 110 S HN 0.882 nan 8.310 nan 0.000 0.514 111 A N 0.601 123.433 122.820 0.020 0.000 2.208 111 A HA 0.101 4.420 4.320 -0.001 0.000 0.209 111 A C 0.913 178.511 177.584 0.023 0.000 1.161 111 A CA 0.291 52.339 52.037 0.018 0.000 0.782 111 A CB 0.045 19.054 19.000 0.015 0.000 0.816 111 A HN 0.293 nan 8.150 nan 0.000 0.477 112 Q N 0.390 120.208 119.800 0.031 0.000 2.299 112 Q HA 0.345 4.684 4.340 -0.001 0.000 0.246 112 Q C -0.796 175.227 176.000 0.039 0.000 0.935 112 Q CA 0.357 56.184 55.803 0.039 0.000 0.887 112 Q CB 0.618 29.391 28.738 0.058 0.000 1.223 112 Q HN 0.162 nan 8.270 nan 0.000 0.439 113 T N 3.053 117.627 114.554 0.034 0.000 2.821 113 T HA 0.476 4.825 4.350 -0.001 0.000 0.307 113 T C 0.560 175.281 174.700 0.035 0.000 1.034 113 T CA -0.463 61.654 62.100 0.029 0.000 0.953 113 T CB 0.303 69.182 68.868 0.018 0.000 0.968 113 T HN 0.263 nan 8.240 nan 0.000 0.462 120 T N 1.072 115.642 114.554 0.027 0.000 2.823 120 T HA 0.529 4.878 4.350 -0.001 0.000 0.279 120 T C -0.609 174.129 174.700 0.062 0.000 0.998 120 T CA -0.406 61.718 62.100 0.039 0.000 0.994 120 T CB 1.971 70.852 68.868 0.022 0.000 0.960 120 T HN 0.193 nan 8.240 nan 0.000 0.448 121 V N 4.736 124.697 119.914 0.079 0.000 2.427 121 V HA 0.206 4.325 4.120 -0.001 0.000 0.268 121 V C 1.303 177.415 176.094 0.030 0.000 1.046 121 V CA -0.006 62.340 62.300 0.076 0.000 0.970 121 V CB 0.367 32.255 31.823 0.109 0.000 1.001 121 V HN 0.805 nan 8.190 nan 0.000 0.476 122 R N 3.053 123.562 120.500 0.015 0.000 2.282 122 R HA 0.428 4.767 4.340 -0.001 0.000 0.195 122 R C 0.881 177.173 176.300 -0.015 0.000 0.909 122 R CA 0.599 56.701 56.100 0.003 0.000 1.039 122 R CB 0.908 31.213 30.300 0.009 0.000 1.015 122 R HN 0.861 nan 8.270 nan 0.000 0.513 123 G N -0.332 108.446 108.800 -0.036 0.000 2.325 123 G HA2 0.050 4.009 3.960 -0.001 0.000 0.295 123 G HA3 0.050 4.009 3.960 -0.001 0.000 0.295 123 G C -1.098 173.748 174.900 -0.090 0.000 1.274 123 G CA -0.298 44.770 45.100 -0.053 0.000 0.857 123 G HN 0.006 nan 8.290 nan 0.000 0.499 124 S N -0.344 115.307 115.700 -0.081 0.000 2.665 124 S HA 0.493 4.963 4.470 -0.001 0.000 0.235 124 S C 0.371 174.946 174.600 -0.042 0.000 1.084 124 S CA 0.222 58.366 58.200 -0.094 0.000 1.151 124 S CB 0.362 63.486 63.200 -0.126 0.000 1.151 124 S HN 0.757 nan 8.310 nan 0.000 0.461 130 A N 2.174 125.044 122.820 0.084 0.000 2.286 130 A HA 0.857 5.176 4.320 -0.001 0.000 0.286 130 A C -0.038 177.593 177.584 0.078 0.000 1.097 130 A CA 0.276 52.361 52.037 0.080 0.000 0.821 130 A CB 1.092 20.153 19.000 0.102 0.000 1.076 130 A HN 0.619 nan 8.150 nan 0.000 0.490 131 A N 0.556 123.412 122.820 0.059 0.000 2.252 131 A HA 0.593 4.912 4.320 -0.001 0.000 0.305 131 A C 0.189 177.804 177.584 0.052 0.000 1.097 131 A CA -0.469 51.595 52.037 0.045 0.000 0.849 131 A CB 0.107 19.126 19.000 0.032 0.000 1.142 131 A HN 1.111 nan 8.150 nan 0.000 0.499 132 V N 0.687 120.622 119.914 0.035 0.000 2.788 132 V HA 0.375 4.494 4.120 -0.001 0.000 0.307 132 V C 1.648 177.766 176.094 0.040 0.000 1.069 132 V CA 1.912 64.233 62.300 0.034 0.000 1.173 132 V CB 0.191 32.022 31.823 0.013 0.000 0.925 132 V HN 1.976 nan 8.190 nan 0.000 0.492 133 G N 3.126 111.956 108.800 0.050 0.000 2.217 133 G HA2 -0.120 3.839 3.960 -0.001 0.000 0.246 133 G HA3 -0.120 3.839 3.960 -0.001 0.000 0.246 133 G C 0.431 175.367 174.900 0.059 0.000 0.990 133 G CA 0.193 45.323 45.100 0.049 0.000 0.627 133 G HN 1.564 nan 8.290 nan 0.000 0.522 134 A N 0.420 123.283 122.820 0.071 0.000 2.407 134 A HA 0.816 5.135 4.320 -0.001 0.000 0.248 134 A C 0.906 178.546 177.584 0.093 0.000 1.082 134 A CA 1.017 53.100 52.037 0.076 0.000 0.785 134 A CB 0.538 19.588 19.000 0.083 0.000 1.020 134 A HN 2.082 nan 8.150 nan 0.000 0.489 135 A N 1.305 124.171 122.820 0.077 0.000 2.401 135 A HA 0.552 4.872 4.320 -0.001 0.000 0.259 135 A C -0.032 177.603 177.584 0.084 0.000 1.103 135 A CA -0.109 51.972 52.037 0.073 0.000 0.789 135 A CB 0.360 19.390 19.000 0.051 0.000 1.035 135 A HN 1.942 nan 8.150 nan 0.000 0.491 136 V N 2.210 122.177 119.914 0.087 0.000 3.087 136 V HA 0.610 4.729 4.120 -0.001 0.000 0.306 136 V C -0.768 175.291 176.094 -0.058 0.000 1.187 136 V CA -0.482 61.869 62.300 0.085 0.000 0.999 136 V CB 1.938 33.905 31.823 0.239 0.000 1.049 136 V HN 1.181 nan 8.190 nan 0.000 0.431 137 c N 3.770 122.249 118.600 -0.203 0.000 2.848 137 c HA 0.947 5.516 4.570 -0.001 0.000 0.317 137 c C -0.471 173.174 174.090 -0.742 0.000 1.260 137 c CA -0.834 55.165 56.329 -0.551 0.000 1.656 137 c CB 2.002 44.066 42.510 -0.743 0.000 2.174 137 c HN 1.069 nan 8.230 nan 0.000 0.479 138 R N 0.329 120.224 120.500 -1.009 0.000 2.698 138 R HA 0.803 5.142 4.340 -0.001 0.000 0.275 138 R C -1.217 174.708 176.300 -0.625 0.000 1.001 138 R CA -0.254 55.240 56.100 -1.009 0.000 0.896 138 R CB 1.586 30.870 30.300 -1.694 0.000 1.218 138 R HN 0.557 nan 8.270 nan 0.000 0.462 139 S N 0.312 115.806 115.700 -0.342 0.000 2.502 139 S HA 0.859 5.328 4.470 -0.001 0.000 0.304 139 S C -0.811 173.710 174.600 -0.131 0.000 1.097 139 S CA -0.266 57.865 58.200 -0.116 0.000 1.045 139 S CB 1.571 64.792 63.200 0.035 0.000 1.019 139 S HN 0.910 nan 8.310 nan 0.000 0.481 140 G N 2.471 111.218 108.800 -0.089 0.000 2.677 140 G HA2 0.450 4.409 3.960 -0.001 0.000 0.291 140 G HA3 0.450 4.409 3.960 -0.001 0.000 0.291 140 G C -0.112 174.757 174.900 -0.053 0.000 1.435 140 G CA -0.892 44.165 45.100 -0.071 0.000 0.826 140 G HN 0.676 nan 8.290 nan 0.000 0.491 141 R N -0.973 119.496 120.500 -0.052 0.000 2.276 141 R HA 0.160 4.500 4.340 -0.001 0.000 0.203 141 R C 1.395 177.671 176.300 -0.041 0.000 1.017 141 R CA 1.910 57.982 56.100 -0.048 0.000 1.010 141 R CB -0.751 29.515 30.300 -0.056 0.000 0.900 141 R HN 0.357 nan 8.270 nan 0.000 0.469 142 T N -0.433 114.099 114.554 -0.038 0.000 2.980 142 T HA 0.061 4.411 4.350 -0.001 0.000 0.239 142 T C 0.801 175.486 174.700 -0.026 0.000 1.011 142 T CA 1.107 63.189 62.100 -0.029 0.000 1.171 142 T CB -0.085 68.769 68.868 -0.024 0.000 0.873 142 T HN 0.552 nan 8.240 nan 0.000 0.431 157 Y N 2.490 122.725 120.300 -0.109 0.000 2.369 157 Y HA 0.690 5.239 4.550 -0.001 0.000 0.337 157 Y C -0.356 175.466 175.900 -0.130 0.000 0.961 157 Y CA -0.547 57.472 58.100 -0.134 0.000 1.186 157 Y CB 1.141 39.536 38.460 -0.108 0.000 1.139 157 Y HN 0.275 nan 8.280 nan 0.000 0.494 158 Q N 4.928 124.487 119.800 -0.403 0.000 2.377 158 Q HA 0.556 4.895 4.340 -0.001 0.000 0.271 158 Q C -1.077 174.637 176.000 -0.477 0.000 1.077 158 Q CA -0.573 55.035 55.803 -0.325 0.000 0.820 158 Q CB 2.348 30.942 28.738 -0.240 0.000 1.347 158 Q HN 0.730 nan 8.270 nan 0.000 0.444 159 c N -0.127 118.298 118.600 -0.292 0.000 2.848 159 c HA 1.035 5.604 4.570 -0.001 0.000 0.317 159 c C 0.733 174.758 174.090 -0.109 0.000 1.260 159 c CA -0.272 55.911 56.329 -0.243 0.000 1.656 159 c CB 1.767 44.181 42.510 -0.159 0.000 2.174 159 c HN 1.030 nan 8.230 nan 0.000 0.479 160 G N 0.455 109.233 108.800 -0.038 0.000 2.510 160 G HA2 0.734 4.693 3.960 -0.001 0.000 0.277 160 G HA3 0.734 4.693 3.960 -0.001 0.000 0.277 160 G C -1.010 173.942 174.900 0.086 0.000 1.223 160 G CA 0.382 45.506 45.100 0.039 0.000 0.887 160 G HN 0.998 nan 8.290 nan 0.000 0.485 161 T N -1.852 112.777 114.554 0.126 0.000 2.883 161 T HA 0.704 5.053 4.350 -0.001 0.000 0.296 161 T C -0.349 174.458 174.700 0.179 0.000 1.117 161 T CA -0.671 61.510 62.100 0.135 0.000 1.006 161 T CB 1.707 70.628 68.868 0.088 0.000 1.191 161 T HN 0.582 nan 8.240 nan 0.000 0.508 162 I N 2.655 123.329 120.570 0.173 0.000 2.471 162 I HA 0.199 4.368 4.170 -0.001 0.000 0.286 162 I C 1.629 177.796 176.117 0.084 0.000 1.079 162 I CA -0.281 61.112 61.300 0.155 0.000 1.398 162 I CB 1.355 39.450 38.000 0.159 0.000 1.403 162 I HN 1.051 nan 8.210 nan 0.000 0.530 163 T N 1.851 116.438 114.554 0.055 0.000 2.990 163 T HA 0.551 4.900 4.350 -0.001 0.000 0.249 163 T C 0.353 175.051 174.700 -0.003 0.000 1.039 163 T CA 0.057 62.174 62.100 0.030 0.000 1.036 163 T CB 0.591 69.481 68.868 0.037 0.000 0.994 163 T HN 0.685 nan 8.240 nan 0.000 0.489 164 A N 0.305 123.105 122.820 -0.034 0.000 2.597 164 A HA 0.691 5.010 4.320 -0.001 0.000 0.292 164 A C -1.726 175.793 177.584 -0.109 0.000 1.057 164 A CA -1.119 50.884 52.037 -0.058 0.000 0.674 164 A CB 1.227 20.193 19.000 -0.057 0.000 1.278 164 A HN 0.198 nan 8.150 nan 0.000 0.416 165 K N 0.523 120.860 120.400 -0.106 0.000 2.400 165 K HA 0.578 4.897 4.320 -0.001 0.000 0.246 165 K C -0.096 176.431 176.600 -0.121 0.000 0.995 165 K CA -0.855 55.347 56.287 -0.142 0.000 0.840 165 K CB 1.714 34.149 32.500 -0.108 0.000 1.293 165 K HN 0.876 nan 8.250 nan 0.000 0.445 166 N N 0.634 119.252 118.700 -0.137 0.000 2.756 166 N HA -0.160 4.579 4.740 -0.001 0.000 0.248 166 N C -1.152 174.296 175.510 -0.104 0.000 1.062 166 N CA -0.163 52.823 53.050 -0.108 0.000 0.696 166 N CB -0.418 38.022 38.487 -0.078 0.000 0.946 166 N HN 0.167 nan 8.380 nan 0.000 0.548 167 V N 1.130 120.968 119.914 -0.126 0.000 2.607 167 V HA 0.277 4.396 4.120 -0.001 0.000 0.289 167 V C 0.912 176.935 176.094 -0.117 0.000 1.053 167 V CA 0.056 62.288 62.300 -0.114 0.000 0.996 167 V CB 1.758 33.507 31.823 -0.124 0.000 0.995 167 V HN 0.158 nan 8.190 nan 0.000 0.476 168 T N 4.042 118.528 114.554 -0.113 0.000 2.799 168 T HA 0.629 4.978 4.350 -0.001 0.000 0.286 168 T C 0.041 174.631 174.700 -0.184 0.000 0.973 168 T CA -0.197 61.821 62.100 -0.137 0.000 1.035 168 T CB 1.339 70.138 68.868 -0.115 0.000 0.932 168 T HN 0.921 nan 8.240 nan 0.000 0.469 169 A N 3.774 126.421 122.820 -0.289 0.000 2.305 169 A HA 0.608 4.927 4.320 -0.001 0.000 0.322 169 A C 0.057 177.325 177.584 -0.525 0.000 1.187 169 A CA -0.862 50.896 52.037 -0.464 0.000 0.825 169 A CB 0.421 18.931 19.000 -0.817 0.000 1.164 169 A HN 0.742 nan 8.150 nan 0.000 0.498 170 N N 2.180 120.663 118.700 -0.360 0.000 2.699 170 N HA 0.320 5.059 4.740 -0.001 0.000 0.232 170 N C -1.257 174.181 175.510 -0.121 0.000 1.027 170 N CA 0.142 53.058 53.050 -0.222 0.000 0.920 170 N CB 0.570 38.993 38.487 -0.107 0.000 1.148 170 N HN 0.572 nan 8.380 nan 0.000 0.509 174 E N 0.378 120.654 120.200 0.126 0.000 2.435 174 E HA 0.442 4.791 4.350 -0.001 0.000 0.195 174 E C 0.941 177.512 176.600 -0.049 0.000 1.029 174 E CA 1.159 57.592 56.400 0.053 0.000 0.865 174 E CB 0.424 30.188 29.700 0.106 0.000 0.833 174 E HN 1.299 nan 8.360 nan 0.000 0.510 175 G N -0.443 108.334 108.800 -0.039 0.000 2.339 175 G HA2 0.326 4.285 3.960 -0.001 0.000 0.381 175 G HA3 0.326 4.285 3.960 -0.001 0.000 0.381 175 G C -1.093 173.737 174.900 -0.116 0.000 1.400 175 G CA -0.714 44.332 45.100 -0.091 0.000 1.002 175 G HN 0.269 nan 8.290 nan 0.000 0.633 176 A N -0.913 121.830 122.820 -0.128 0.000 2.351 176 A HA 0.747 5.066 4.320 -0.001 0.000 0.257 176 A C 0.171 177.655 177.584 -0.167 0.000 1.087 176 A CA -0.117 51.823 52.037 -0.162 0.000 0.798 176 A CB 1.146 20.069 19.000 -0.127 0.000 1.033 176 A HN 1.784 nan 8.150 nan 0.000 0.488 177 V N 3.353 123.152 119.914 -0.192 0.000 2.444 177 V HA 0.398 4.518 4.120 -0.001 0.000 0.294 177 V C 0.230 176.259 176.094 -0.109 0.000 1.022 177 V CA -0.499 61.741 62.300 -0.100 0.000 0.850 177 V CB 1.387 33.219 31.823 0.014 0.000 0.992 177 V HN 1.008 nan 8.190 nan 0.000 0.426 178 R N 2.384 122.843 120.500 -0.068 0.000 2.674 178 R HA 0.645 4.984 4.340 -0.001 0.000 0.266 178 R C 1.032 177.297 176.300 -0.058 0.000 1.016 178 R CA -0.063 55.995 56.100 -0.071 0.000 1.062 178 R CB 1.408 31.671 30.300 -0.061 0.000 1.142 178 R HN 1.029 nan 8.270 nan 0.000 0.517 179 G N 1.056 109.812 108.800 -0.074 0.000 2.198 179 G HA2 -0.261 3.699 3.960 -0.001 0.000 0.260 179 G HA3 -0.261 3.699 3.960 -0.001 0.000 0.260 179 G C -0.052 174.780 174.900 -0.114 0.000 1.025 179 G CA 0.057 45.109 45.100 -0.081 0.000 0.769 179 G HN 0.296 nan 8.290 nan 0.000 0.507 180 L N 0.045 121.184 121.223 -0.141 0.000 2.421 180 L HA 0.562 4.901 4.340 -0.001 0.000 0.263 180 L C 0.867 177.525 176.870 -0.354 0.000 1.122 180 L CA -0.510 54.198 54.840 -0.220 0.000 0.804 180 L CB 1.215 43.178 42.059 -0.159 0.000 1.150 180 L HN 0.122 nan 8.230 nan 0.000 0.457 181 T N 1.200 115.355 114.554 -0.665 0.000 2.867 181 T HA 0.271 4.620 4.350 -0.001 0.000 0.282 181 T C -0.458 173.785 174.700 -0.762 0.000 1.000 181 T CA -0.450 61.166 62.100 -0.807 0.000 1.042 181 T CB 1.598 69.660 68.868 -1.344 0.000 0.973 181 T HN 0.482 nan 8.240 nan 0.000 0.465 182 Q N 1.212 120.767 119.800 -0.407 0.000 2.282 182 Q HA 0.644 4.983 4.340 -0.001 0.000 0.260 182 Q C -0.454 175.499 176.000 -0.078 0.000 0.964 182 Q CA -0.710 54.964 55.803 -0.214 0.000 0.880 182 Q CB 1.180 29.854 28.738 -0.108 0.000 1.286 182 Q HN 0.874 nan 8.270 nan 0.000 0.445 183 G N 1.664 110.502 108.800 0.063 0.000 2.658 183 G HA2 0.303 4.262 3.960 -0.001 0.000 0.292 183 G HA3 0.303 4.262 3.960 -0.001 0.000 0.292 183 G C -0.576 174.494 174.900 0.284 0.000 1.320 183 G CA -0.825 44.439 45.100 0.274 0.000 0.933 183 G HN 0.801 nan 8.290 nan 0.000 0.476 184 N N -0.866 117.981 118.700 0.246 0.000 2.282 184 N HA 0.390 5.129 4.740 -0.001 0.000 0.240 184 N C 0.610 176.206 175.510 0.143 0.000 1.182 184 N CA 0.132 53.284 53.050 0.169 0.000 0.874 184 N CB 0.703 39.253 38.487 0.105 0.000 1.126 184 N HN 0.619 nan 8.380 nan 0.000 0.516 190 A N 0.621 123.461 122.820 0.034 0.000 2.586 190 A HA 1.037 5.356 4.320 -0.001 0.000 0.290 190 A C -0.404 177.207 177.584 0.044 0.000 1.086 190 A CA 0.168 52.225 52.037 0.033 0.000 0.665 190 A CB 0.913 19.973 19.000 0.100 0.000 1.279 190 A HN 2.925 nan 8.150 nan 0.000 0.423 191 G N -0.440 108.381 108.800 0.034 0.000 2.725 191 G HA2 0.601 4.560 3.960 -0.001 0.000 0.288 191 G HA3 0.601 4.560 3.960 -0.001 0.000 0.288 191 G C -1.071 173.845 174.900 0.027 0.000 1.399 191 G CA -0.966 44.151 45.100 0.027 0.000 0.859 191 G HN 0.775 nan 8.290 nan 0.000 0.479 192 R N -0.532 119.978 120.500 0.016 0.000 2.570 192 R HA 0.391 4.731 4.340 -0.001 0.000 0.277 192 R C 1.336 177.632 176.300 -0.005 0.000 1.039 192 R CA 1.577 57.682 56.100 0.009 0.000 1.065 192 R CB 0.639 30.937 30.300 -0.003 0.000 0.964 192 R HN 1.387 nan 8.270 nan 0.000 0.428 193 G N 2.268 111.060 108.800 -0.013 0.000 2.279 193 G HA2 -0.243 3.716 3.960 -0.001 0.000 0.223 193 G HA3 -0.243 3.716 3.960 -0.001 0.000 0.223 193 G C 0.562 175.439 174.900 -0.038 0.000 1.015 193 G CA 0.146 45.219 45.100 -0.045 0.000 0.621 193 G HN 0.621 nan 8.290 nan 0.000 0.506 194 D N 1.300 121.697 120.400 -0.004 0.000 2.277 194 D HA 0.163 4.802 4.640 -0.001 0.000 0.208 194 D C 1.550 177.876 176.300 0.043 0.000 0.962 194 D CA 0.928 54.932 54.000 0.007 0.000 0.865 194 D CB -0.119 40.691 40.800 0.017 0.000 0.939 194 D HN 0.395 nan 8.370 nan 0.000 0.510 195 S N -0.637 115.102 115.700 0.065 0.000 2.593 195 S HA 0.203 4.672 4.470 -0.001 0.000 0.303 195 S C 1.619 176.232 174.600 0.023 0.000 1.267 195 S CA 0.938 59.182 58.200 0.074 0.000 1.047 195 S CB 0.680 63.902 63.200 0.037 0.000 0.777 195 S HN 0.501 nan 8.310 nan 0.000 0.498 196 G N 2.208 111.051 108.800 0.072 0.000 2.320 196 G HA2 -0.218 3.741 3.960 -0.001 0.000 0.242 196 G HA3 -0.218 3.741 3.960 -0.001 0.000 0.242 196 G C 0.484 175.452 174.900 0.114 0.000 1.033 196 G CA 0.117 45.289 45.100 0.120 0.000 0.620 196 G HN 1.218 nan 8.290 nan 0.000 0.517 197 G N 0.610 109.455 108.800 0.076 0.000 2.614 197 G HA2 0.497 4.456 3.960 -0.001 0.000 0.239 197 G HA3 0.497 4.456 3.960 -0.001 0.000 0.239 197 G C 0.559 175.448 174.900 -0.018 0.000 1.240 197 G CA 0.896 45.985 45.100 -0.018 0.000 0.842 197 G HN 1.266 nan 8.290 nan 0.000 0.584 198 S N -0.254 115.306 115.700 -0.234 0.000 2.562 198 S HA 0.223 4.692 4.470 -0.001 0.000 0.281 198 S C -0.967 173.601 174.600 -0.053 0.000 1.333 198 S CA -0.047 57.959 58.200 -0.323 0.000 1.052 198 S CB 0.763 63.545 63.200 -0.697 0.000 0.884 198 S HN 0.497 nan 8.310 nan 0.000 0.506 199 W N 1.813 123.074 121.300 -0.066 0.000 2.587 199 W HA 0.789 5.448 4.660 -0.001 0.000 0.324 199 W C 0.174 176.679 176.519 -0.024 0.000 1.040 199 W CA -0.542 56.674 57.345 -0.216 0.000 1.222 199 W CB 0.921 29.955 29.460 -0.711 0.000 1.381 199 W HN 0.649 nan 8.180 nan 0.000 0.483 200 I N 0.912 121.559 120.570 0.130 0.000 3.637 200 I HA 0.250 4.419 4.170 -0.001 0.000 0.304 200 I C 0.947 177.116 176.117 0.088 0.000 1.222 200 I CA -0.308 61.087 61.300 0.159 0.000 1.170 200 I CB 0.949 39.101 38.000 0.253 0.000 1.234 200 I HN 0.279 nan 8.210 nan 0.000 0.419 201 S N 1.057 116.807 115.700 0.083 0.000 2.492 201 S HA 0.464 4.933 4.470 -0.001 0.000 0.218 201 S C 0.788 175.430 174.600 0.070 0.000 1.016 201 S CA 0.248 58.505 58.200 0.095 0.000 0.916 201 S CB -0.045 63.204 63.200 0.081 0.000 0.791 201 S HN 0.723 nan 8.310 nan 0.000 0.513 208 Q N 1.390 121.211 119.800 0.035 0.000 2.349 208 Q HA 0.606 4.945 4.340 -0.001 0.000 0.254 208 Q C 0.321 176.319 176.000 -0.003 0.000 0.980 208 Q CA -0.236 55.569 55.803 0.004 0.000 0.924 208 Q CB 1.609 30.355 28.738 0.012 0.000 1.209 208 Q HN 0.401 nan 8.270 nan 0.000 0.445 209 A N 3.498 126.256 122.820 -0.104 0.000 2.522 209 A HA 0.041 4.360 4.320 -0.001 0.000 0.256 209 A C 0.861 178.365 177.584 -0.134 0.000 1.086 209 A CA 0.057 51.946 52.037 -0.248 0.000 0.763 209 A CB 0.288 18.787 19.000 -0.835 0.000 1.024 209 A HN 0.593 nan 8.150 nan 0.000 0.502 210 Q N 1.733 121.537 119.800 0.006 0.000 2.390 210 Q HA 0.298 4.638 4.340 -0.001 0.000 0.216 210 Q C 0.968 177.042 176.000 0.123 0.000 0.916 210 Q CA 1.243 57.072 55.803 0.042 0.000 0.911 210 Q CB 0.541 29.236 28.738 -0.071 0.000 1.035 210 Q HN 1.115 nan 8.270 nan 0.000 0.541 211 G N -0.081 108.807 108.800 0.147 0.000 2.323 211 G HA2 0.365 4.325 3.960 -0.001 0.000 0.291 211 G HA3 0.365 4.325 3.960 -0.001 0.000 0.291 211 G C -1.656 173.482 174.900 0.398 0.000 1.278 211 G CA -0.203 45.083 45.100 0.309 0.000 0.860 211 G HN 0.149 nan 8.290 nan 0.000 0.504 212 V N -2.611 117.528 119.914 0.375 0.000 2.604 212 V HA 0.827 4.946 4.120 -0.001 0.000 0.305 212 V C 0.328 176.634 176.094 0.353 0.000 1.043 212 V CA -0.919 61.597 62.300 0.361 0.000 0.888 212 V CB 1.537 33.542 31.823 0.304 0.000 0.995 212 V HN 1.191 nan 8.190 nan 0.000 0.429 213 M N 4.007 123.873 119.600 0.442 0.000 2.284 213 M HA 0.207 4.686 4.480 -0.001 0.000 0.351 213 M C 1.051 177.548 176.300 0.329 0.000 1.443 213 M CA 1.324 56.912 55.300 0.480 0.000 1.031 213 M CB 0.870 33.752 32.600 0.469 0.000 1.893 213 M HN 1.074 nan 8.290 nan 0.000 0.456 214 S N 2.658 118.555 115.700 0.329 0.000 2.655 214 S HA 0.644 5.113 4.470 -0.001 0.000 0.231 214 S C 0.382 175.177 174.600 0.324 0.000 1.044 214 S CA 0.358 58.767 58.200 0.350 0.000 0.910 214 S CB 0.098 63.511 63.200 0.356 0.000 0.833 214 S HN 0.972 nan 8.310 nan 0.000 0.581 215 G N -0.250 108.738 108.800 0.313 0.000 2.576 215 G HA2 0.676 4.635 3.960 -0.001 0.000 0.290 215 G HA3 0.676 4.635 3.960 -0.001 0.000 0.290 215 G C -1.686 173.361 174.900 0.245 0.000 1.442 215 G CA 0.035 45.285 45.100 0.250 0.000 0.792 215 G HN 0.773 nan 8.290 nan 0.000 0.491 216 A N 0.043 122.979 122.820 0.192 0.000 2.587 216 A HA 0.710 5.029 4.320 -0.001 0.000 0.293 216 A C -0.541 177.120 177.584 0.129 0.000 1.087 216 A CA -0.735 51.401 52.037 0.165 0.000 0.692 216 A CB 1.495 20.589 19.000 0.156 0.000 1.291 216 A HN 1.275 nan 8.150 nan 0.000 0.407 217 N N 1.310 120.072 118.700 0.104 0.000 2.895 217 N HA 0.243 4.982 4.740 -0.001 0.000 0.277 217 N C 0.315 175.864 175.510 0.065 0.000 1.185 217 N CA 0.302 53.399 53.050 0.079 0.000 1.106 217 N CB -0.355 38.170 38.487 0.063 0.000 1.422 217 N HN 0.794 nan 8.380 nan 0.000 0.521 218 V N 0.082 120.034 119.914 0.063 0.000 3.546 218 V HA 0.136 4.255 4.120 -0.001 0.000 0.296 218 V C 1.377 177.493 176.094 0.037 0.000 1.082 218 V CA -0.704 61.624 62.300 0.047 0.000 1.086 218 V CB -0.179 31.668 31.823 0.040 0.000 1.174 218 V HN 0.592 nan 8.190 nan 0.000 0.464 219 N N -0.408 118.303 118.700 0.018 0.000 2.294 219 N HA -0.136 4.603 4.740 -0.001 0.000 0.218 219 N C 0.858 176.386 175.510 0.030 0.000 1.183 219 N CA 1.500 54.565 53.050 0.024 0.000 0.830 219 N CB -1.030 37.466 38.487 0.015 0.000 0.841 219 N HN 1.173 nan 8.380 nan 0.000 0.340 220 c N -4.904 113.709 118.600 0.021 0.000 6.011 220 c HA -0.010 4.559 4.570 -0.001 0.000 0.235 220 c C 1.418 175.516 174.090 0.013 0.000 1.505 220 c CA 0.151 56.488 56.329 0.013 0.000 1.317 220 c CB -2.147 40.365 42.510 0.003 0.000 2.468 220 c HN 1.018 nan 8.230 nan 0.000 0.616 221 G N 0.868 109.676 108.800 0.014 0.000 3.530 221 G HA2 0.413 4.373 3.960 -0.001 0.000 0.269 221 G HA3 0.413 4.373 3.960 -0.001 0.000 0.269 221 G C 0.955 175.864 174.900 0.015 0.000 1.314 221 G CA 1.437 46.545 45.100 0.012 0.000 1.441 221 G HN 1.753 nan 8.290 nan 0.000 0.595 222 S N -0.591 115.128 115.700 0.032 0.000 2.408 222 S HA -0.467 4.002 4.470 -0.001 0.000 0.255 222 S C 1.522 176.140 174.600 0.030 0.000 1.360 222 S CA 2.364 60.581 58.200 0.029 0.000 1.631 222 S CB -0.943 62.270 63.200 0.023 0.000 2.214 222 S HN 0.574 nan 8.310 nan 0.000 0.732 223 Q N 0.646 120.464 119.800 0.031 0.000 2.356 223 Q HA 0.273 4.612 4.340 -0.001 0.000 0.205 223 Q C 0.697 176.721 176.000 0.039 0.000 0.901 223 Q CA -0.090 55.732 55.803 0.031 0.000 0.938 223 Q CB 0.344 29.098 28.738 0.027 0.000 1.081 223 Q HN 0.624 nan 8.270 nan 0.000 0.517 224 R N 0.360 120.890 120.500 0.050 0.000 2.500 224 R HA 0.379 4.719 4.340 -0.001 0.000 0.275 224 R C -0.338 176.006 176.300 0.075 0.000 1.051 224 R CA -0.061 56.079 56.100 0.066 0.000 1.088 224 R CB 1.342 31.690 30.300 0.080 0.000 1.063 224 R HN -0.163 nan 8.270 nan 0.000 0.511 225 S N 0.905 116.657 115.700 0.086 0.000 2.620 225 S HA 0.289 4.758 4.470 -0.001 0.000 0.244 225 S C -1.378 173.296 174.600 0.124 0.000 1.192 225 S CA -0.600 57.650 58.200 0.083 0.000 1.148 225 S CB 0.750 63.981 63.200 0.052 0.000 1.106 225 S HN 0.514 nan 8.310 nan 0.000 0.474 226 S N 5.134 120.942 115.700 0.180 0.000 2.498 226 S HA 0.629 5.098 4.470 -0.001 0.000 0.317 226 S C -0.618 174.090 174.600 0.181 0.000 1.090 226 S CA -0.658 57.707 58.200 0.275 0.000 1.089 226 S CB 0.894 64.369 63.200 0.457 0.000 0.997 226 S HN 0.708 nan 8.310 nan 0.000 0.470 227 L N 3.937 125.239 121.223 0.130 0.000 2.334 227 L HA 0.775 5.115 4.340 -0.001 0.000 0.273 227 L C -0.720 176.141 176.870 -0.014 0.000 1.013 227 L CA -0.982 53.831 54.840 -0.045 0.000 0.816 227 L CB 1.055 43.117 42.059 0.005 0.000 1.278 227 L HN 0.713 nan 8.230 nan 0.000 0.431 228 F N -0.833 118.894 119.950 -0.372 0.000 2.599 228 F HA 0.673 5.199 4.527 -0.001 0.000 0.311 228 F C -0.484 175.215 175.800 -0.170 0.000 1.076 228 F CA -1.243 56.539 58.000 -0.363 0.000 0.937 228 F CB 1.441 39.849 39.000 -0.987 0.000 1.282 228 F HN 0.382 nan 8.300 nan 0.000 0.460 229 E N 2.334 122.645 120.200 0.185 0.000 2.194 229 E HA 0.323 4.672 4.350 -0.001 0.000 0.284 229 E C -0.576 176.177 176.600 0.254 0.000 1.035 229 E CA -0.344 56.148 56.400 0.154 0.000 0.836 229 E CB 0.685 30.508 29.700 0.205 0.000 1.070 229 E HN 0.643 nan 8.360 nan 0.000 0.401 230 R N 3.480 124.074 120.500 0.156 0.000 2.640 230 R HA -0.006 4.333 4.340 -0.001 0.000 0.270 230 R C 0.940 177.346 176.300 0.176 0.000 1.024 230 R CA -0.206 56.013 56.100 0.200 0.000 1.085 230 R CB 0.317 30.665 30.300 0.081 0.000 0.963 230 R HN 0.638 nan 8.270 nan 0.000 0.426 231 L N 3.150 124.473 121.223 0.166 0.000 2.095 231 L HA -0.126 4.214 4.340 -0.001 0.000 0.204 231 L C 1.929 178.835 176.870 0.060 0.000 1.080 231 L CA 1.713 56.622 54.840 0.115 0.000 0.759 231 L CB -0.323 41.756 42.059 0.033 0.000 0.914 231 L HN 0.620 nan 8.230 nan 0.000 0.439 232 Q N 0.196 120.015 119.800 0.033 0.000 2.045 232 Q HA -0.182 4.157 4.340 -0.001 0.000 0.206 232 Q C -0.536 175.464 176.000 -0.000 0.000 0.991 232 Q CA 2.675 58.481 55.803 0.006 0.000 0.851 232 Q CB -1.276 27.463 28.738 0.002 0.000 0.911 232 Q HN 0.475 nan 8.270 nan 0.000 0.418 233 P HA -0.166 nan 4.420 nan 0.000 0.219 233 P C 0.995 178.275 177.300 -0.033 0.000 1.146 233 P CA 1.294 64.382 63.100 -0.020 0.000 0.808 233 P CB -0.107 31.586 31.700 -0.012 0.000 0.779 234 I N -0.781 119.805 120.570 0.027 0.000 2.286 234 I HA -0.176 3.993 4.170 -0.001 0.000 0.245 234 I C 2.674 178.819 176.117 0.045 0.000 1.104 234 I CA 1.055 62.399 61.300 0.073 0.000 1.397 234 I CB -0.700 37.419 38.000 0.199 0.000 1.072 234 I HN -0.134 nan 8.210 nan 0.000 0.417 235 L N 0.719 121.956 121.223 0.024 0.000 2.017 235 L HA -0.183 4.156 4.340 -0.001 0.000 0.208 235 L C 2.863 179.704 176.870 -0.049 0.000 1.073 235 L CA 1.846 56.679 54.840 -0.012 0.000 0.745 235 L CB -0.704 41.339 42.059 -0.026 0.000 0.894 235 L HN 0.360 nan 8.230 nan 0.000 0.432 236 S N -0.952 114.712 115.700 -0.060 0.000 2.387 236 S HA -0.238 4.231 4.470 -0.001 0.000 0.226 236 S C 1.904 176.436 174.600 -0.115 0.000 1.026 236 S CA 0.908 59.064 58.200 -0.073 0.000 0.972 236 S CB -0.354 62.811 63.200 -0.059 0.000 0.814 236 S HN 0.434 nan 8.310 nan 0.000 0.477 237 Q N 0.278 119.961 119.800 -0.195 0.000 2.061 237 Q HA -0.168 4.171 4.340 -0.001 0.000 0.204 237 Q C 0.930 176.713 176.000 -0.361 0.000 0.984 237 Q CA 1.776 57.369 55.803 -0.350 0.000 0.846 237 Q CB -0.241 28.130 28.738 -0.611 0.000 0.902 237 Q HN 0.760 nan 8.270 nan 0.000 0.421 238 Y N -1.064 119.203 120.300 -0.055 0.000 2.485 238 Y HA 0.355 4.905 4.550 -0.000 0.000 0.260 238 Y C 1.010 176.789 175.900 -0.202 0.000 1.173 238 Y CA 0.105 58.134 58.100 -0.119 0.000 1.252 238 Y CB 0.723 39.035 38.460 -0.245 0.000 1.123 238 Y HN 0.254 nan 8.280 nan 0.000 0.524 239 G N 1.293 110.063 108.800 -0.050 0.000 2.314 239 G HA2 -0.279 3.680 3.960 -0.001 0.000 0.292 239 G HA3 -0.279 3.680 3.960 -0.001 0.000 0.292 239 G C -0.330 174.490 174.900 -0.134 0.000 1.059 239 G CA 0.038 45.092 45.100 -0.076 0.000 0.982 239 G HN 0.302 nan 8.290 nan 0.000 0.505 240 L N -0.111 121.019 121.223 -0.154 0.000 2.344 240 L HA 0.741 5.080 4.340 -0.001 0.000 0.272 240 L C 0.518 177.320 176.870 -0.113 0.000 1.035 240 L CA -0.856 53.862 54.840 -0.202 0.000 0.807 240 L CB 2.049 43.958 42.059 -0.249 0.000 1.237 240 L HN 0.163 nan 8.230 nan 0.000 0.442 241 S N 1.757 117.400 115.700 -0.095 0.000 2.482 241 S HA 0.498 4.967 4.470 -0.001 0.000 0.303 241 S C -0.696 173.881 174.600 -0.038 0.000 1.091 241 S CA -0.565 57.600 58.200 -0.058 0.000 1.057 241 S CB 1.878 65.051 63.200 -0.046 0.000 1.031 241 S HN 0.330 nan 8.310 nan 0.000 0.485 242 L N 3.829 125.030 121.223 -0.037 0.000 2.416 242 L HA 0.343 4.682 4.340 -0.001 0.000 0.272 242 L C -0.565 176.304 176.870 -0.002 0.000 1.161 242 L CA 0.142 54.967 54.840 -0.025 0.000 0.845 242 L CB 0.556 42.567 42.059 -0.079 0.000 1.119 242 L HN 0.460 nan 8.230 nan 0.000 0.464 243 V N 4.817 124.751 119.914 0.033 0.000 2.488 243 V HA 0.445 4.564 4.120 -0.001 0.000 0.277 243 V C 0.552 176.666 176.094 0.034 0.000 1.046 243 V CA 0.155 62.477 62.300 0.036 0.000 0.986 243 V CB 0.705 32.563 31.823 0.058 0.000 0.989 243 V HN 1.007 nan 8.190 nan 0.000 0.475 244 T N 1.964 116.529 114.554 0.019 0.000 2.864 244 T HA 0.934 5.283 4.350 -0.001 0.000 0.289 244 T C -0.181 174.529 174.700 0.017 0.000 1.082 244 T CA -0.214 61.895 62.100 0.016 0.000 1.009 244 T CB 2.271 71.138 68.868 -0.002 0.000 1.234 244 T HN 0.999 nan 8.240 nan 0.000 0.526 245 G N 0.000 108.810 108.800 0.016 0.000 5.446 245 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 245 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 245 G CA 0.000 45.108 45.100 0.013 0.000 0.502 245 G HN 0.000 nan 8.290 nan 0.000 0.925