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 2dvk_1_A DATA FIRST_RESID 18 DATA SEQUENCE DPGAEKVLAR INRPSKIVST SSCTGRITLI EGEAHWLXXX XRVAYKTHHP DATA SEQUENCE ISRSEVERVL RRGFTNLWLK VTGPILHLRV EGWQcAKSLL EAARRNGFKH DATA SEQUENCE SGVISIAEDS RLVIEIMSSQ SMSVPLVMEG ARIVGDDALD MLIEKANTIL DATA SEQUENCE VESRIGLDTF SREVEELVEc 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 18 D HA 0.000 nan 4.640 nan 0.000 0.175 18 D C 0.000 176.323 176.300 0.038 0.000 2.045 18 D CA 0.000 54.020 54.000 0.032 0.000 0.868 18 D CB 0.000 40.819 40.800 0.031 0.000 0.688 19 P HA 0.364 nan 4.420 nan 0.000 0.262 19 P C 1.109 178.423 177.300 0.024 0.000 1.182 19 P CA 0.987 64.119 63.100 0.053 0.000 0.761 19 P CB 0.818 32.550 31.700 0.054 0.000 0.795 20 G N 3.414 112.217 108.800 0.004 0.000 2.189 20 G HA2 -0.156 3.805 3.960 0.002 0.000 0.267 20 G HA3 -0.156 3.805 3.960 0.002 0.000 0.267 20 G C 0.740 175.627 174.900 -0.021 0.000 0.975 20 G CA 0.364 45.443 45.100 -0.035 0.000 0.644 20 G HN 1.109 nan 8.290 nan 0.000 0.537 21 A N -1.355 121.467 122.820 0.003 0.000 2.860 21 A HA -0.235 4.086 4.320 0.002 0.000 0.267 21 A C 1.425 179.015 177.584 0.009 0.000 1.421 21 A CA 2.422 54.468 52.037 0.015 0.000 0.831 21 A CB -1.900 17.113 19.000 0.021 0.000 1.041 21 A HN 1.076 nan 8.150 nan 0.000 0.623 22 E N -0.289 119.913 120.200 0.004 0.000 2.118 22 E HA -0.225 4.126 4.350 0.002 0.000 0.195 22 E C 1.888 178.489 176.600 0.002 0.000 0.992 22 E CA 1.641 58.041 56.400 0.001 0.000 0.804 22 E CB -0.143 29.557 29.700 0.000 0.000 0.741 22 E HN 0.840 nan 8.360 nan 0.000 0.458 23 K N 0.505 120.909 120.400 0.006 0.000 2.057 23 K HA -0.075 4.246 4.320 0.002 0.000 0.206 23 K C 2.242 178.842 176.600 0.001 0.000 1.050 23 K CA 0.896 57.185 56.287 0.003 0.000 0.935 23 K CB -0.028 32.476 32.500 0.007 0.000 0.715 23 K HN -0.034 nan 8.250 nan 0.000 0.439 24 V N 1.945 121.865 119.914 0.011 0.000 2.295 24 V HA -0.235 3.885 4.120 0.002 0.000 0.246 24 V C 2.214 178.309 176.094 0.002 0.000 1.049 24 V CA 1.418 63.727 62.300 0.015 0.000 1.024 24 V CB -0.363 31.487 31.823 0.044 0.000 0.648 24 V HN 0.305 nan 8.190 nan 0.000 0.447 25 L N -0.073 121.153 121.223 0.005 0.000 2.141 25 L HA -0.102 4.239 4.340 0.002 0.000 0.209 25 L C 2.672 179.533 176.870 -0.014 0.000 1.094 25 L CA 2.175 57.014 54.840 -0.002 0.000 0.763 25 L CB -1.641 40.418 42.059 0.000 0.000 0.908 25 L HN 0.409 nan 8.230 nan 0.000 0.437 26 A N -0.174 122.637 122.820 -0.015 0.000 1.898 26 A HA -0.184 4.137 4.320 0.002 0.000 0.216 26 A C 2.439 180.003 177.584 -0.032 0.000 1.181 26 A CA 1.034 53.059 52.037 -0.020 0.000 0.620 26 A CB -0.343 18.647 19.000 -0.016 0.000 0.819 26 A HN 0.301 nan 8.150 nan 0.000 0.442 27 R N -0.544 119.933 120.500 -0.038 0.000 2.066 27 R HA -0.019 4.322 4.340 0.002 0.000 0.232 27 R C 1.982 178.232 176.300 -0.084 0.000 1.131 27 R CA 1.576 57.641 56.100 -0.059 0.000 0.955 27 R CB -0.500 29.761 30.300 -0.065 0.000 0.851 27 R HN 0.554 nan 8.270 nan 0.000 0.432 28 I N 1.219 121.739 120.570 -0.084 0.000 2.361 28 I HA -0.247 3.924 4.170 0.002 0.000 0.251 28 I C 1.619 177.694 176.117 -0.070 0.000 1.133 28 I CA 1.070 62.309 61.300 -0.102 0.000 1.413 28 I CB -0.269 37.697 38.000 -0.057 0.000 1.073 28 I HN 0.198 nan 8.210 nan 0.000 0.424 29 N N 0.514 119.186 118.700 -0.048 0.000 2.412 29 N HA -0.052 4.689 4.740 0.002 0.000 0.184 29 N C 1.785 177.270 175.510 -0.040 0.000 1.101 29 N CA 0.196 53.223 53.050 -0.038 0.000 0.881 29 N CB 0.050 38.521 38.487 -0.026 0.000 0.969 29 N HN 0.362 nan 8.380 nan 0.000 0.459 30 R N 1.453 121.925 120.500 -0.047 0.000 2.083 30 R HA -0.035 4.306 4.340 0.002 0.000 0.237 30 R C -1.440 174.834 176.300 -0.044 0.000 1.137 30 R CA 0.850 56.924 56.100 -0.043 0.000 0.951 30 R CB -1.077 29.194 30.300 -0.048 0.000 0.851 30 R HN 0.064 nan 8.270 nan 0.000 0.434 31 P HA -0.034 nan 4.420 nan 0.000 0.265 31 P C 0.115 177.391 177.300 -0.041 0.000 1.193 31 P CA 0.491 63.562 63.100 -0.049 0.000 0.765 31 P CB 1.301 32.965 31.700 -0.061 0.000 0.823 32 S N 2.888 118.567 115.700 -0.035 0.000 2.419 32 S HA -0.160 4.311 4.470 0.002 0.000 0.233 32 S C 1.102 175.681 174.600 -0.035 0.000 1.016 32 S CA 0.975 59.156 58.200 -0.031 0.000 0.974 32 S CB -0.527 62.658 63.200 -0.027 0.000 0.786 32 S HN 0.423 nan 8.310 nan 0.000 0.492 33 K N 0.514 120.891 120.400 -0.039 0.000 2.417 33 K HA 0.398 4.719 4.320 0.002 0.000 0.196 33 K C -0.365 176.204 176.600 -0.052 0.000 1.023 33 K CA 0.084 56.343 56.287 -0.046 0.000 1.122 33 K CB 0.115 32.587 32.500 -0.047 0.000 0.850 33 K HN 0.462 nan 8.250 nan 0.000 0.521 34 I N 0.948 121.490 120.570 -0.046 0.000 2.498 34 I HA 0.272 4.443 4.170 0.002 0.000 0.290 34 I C -0.928 175.168 176.117 -0.036 0.000 1.032 34 I CA -1.189 60.085 61.300 -0.044 0.000 1.073 34 I CB 2.353 40.325 38.000 -0.047 0.000 1.251 34 I HN -0.343 nan 8.210 nan 0.000 0.426 35 V N 4.132 124.029 119.914 -0.029 0.000 2.567 35 V HA 0.262 4.383 4.120 0.002 0.000 0.298 35 V C -0.078 176.010 176.094 -0.010 0.000 1.047 35 V CA -0.681 61.606 62.300 -0.021 0.000 0.880 35 V CB 2.051 33.860 31.823 -0.023 0.000 1.009 35 V HN 0.866 nan 8.190 nan 0.000 0.429 36 S N 2.043 117.742 115.700 -0.003 0.000 2.545 36 S HA 0.360 4.831 4.470 0.002 0.000 0.275 36 S C 0.968 175.576 174.600 0.014 0.000 1.299 36 S CA 0.273 58.481 58.200 0.012 0.000 1.048 36 S CB 1.460 64.668 63.200 0.014 0.000 0.938 36 S HN 0.984 nan 8.310 nan 0.000 0.496 37 T N -1.134 113.439 114.554 0.030 0.000 3.000 37 T HA 0.326 4.677 4.350 0.002 0.000 0.248 37 T C 0.640 175.354 174.700 0.022 0.000 1.034 37 T CA 0.401 62.511 62.100 0.018 0.000 1.060 37 T CB -0.412 68.463 68.868 0.011 0.000 0.983 37 T HN 1.180 nan 8.240 nan 0.000 0.482 38 S N 0.614 116.348 115.700 0.056 0.000 2.552 38 S HA 0.682 5.153 4.470 0.002 0.000 0.272 38 S C -1.078 173.578 174.600 0.093 0.000 1.150 38 S CA -0.346 57.889 58.200 0.060 0.000 0.849 38 S CB 1.828 65.053 63.200 0.042 0.000 1.113 38 S HN 1.049 nan 8.310 nan 0.000 0.458 39 S N -0.389 115.351 115.700 0.066 0.000 2.565 39 S HA 0.798 5.269 4.470 0.002 0.000 0.269 39 S C -1.156 173.474 174.600 0.050 0.000 1.153 39 S CA -0.802 57.434 58.200 0.060 0.000 0.835 39 S CB 1.161 64.380 63.200 0.031 0.000 1.122 39 S HN 1.942 nan 8.310 nan 0.000 0.462 40 C N 2.509 121.848 119.300 0.065 0.000 2.446 40 C HA 0.716 5.177 4.460 0.002 0.000 0.329 40 C C 1.474 176.517 174.990 0.088 0.000 1.166 40 C CA 0.328 59.397 59.018 0.085 0.000 1.341 40 C CB 0.483 28.302 27.740 0.132 0.000 1.970 40 C HN 1.224 nan 8.230 nan 0.000 0.452 41 T N 1.546 116.141 114.554 0.067 0.000 3.160 41 T HA 0.457 4.808 4.350 0.002 0.000 0.257 41 T C 0.871 175.640 174.700 0.116 0.000 1.147 41 T CA 0.853 62.999 62.100 0.076 0.000 1.064 41 T CB -0.547 68.331 68.868 0.016 0.000 0.949 41 T HN 2.411 nan 8.240 nan 0.000 0.526 42 G N 1.344 110.232 108.800 0.146 0.000 2.674 42 G HA2 0.208 4.169 3.960 0.002 0.000 0.686 42 G HA3 0.208 4.169 3.960 0.002 0.000 0.686 42 G C -0.866 174.057 174.900 0.038 0.000 1.195 42 G CA -0.735 44.412 45.100 0.077 0.000 0.776 42 G HN 0.892 nan 8.290 nan 0.000 0.654 43 R N 0.163 120.612 120.500 -0.085 0.000 2.716 43 R HA 0.795 5.136 4.340 0.002 0.000 0.271 43 R C -1.235 174.964 176.300 -0.168 0.000 1.028 43 R CA -1.279 54.666 56.100 -0.259 0.000 0.883 43 R CB 1.314 31.297 30.300 -0.528 0.000 1.250 43 R HN 0.584 nan 8.270 nan 0.000 0.465 44 I N 1.866 122.330 120.570 -0.175 0.000 2.378 44 I HA 0.401 4.572 4.170 0.002 0.000 0.291 44 I C -0.285 175.772 176.117 -0.101 0.000 0.992 44 I CA -0.649 60.599 61.300 -0.087 0.000 1.154 44 I CB 2.241 40.228 38.000 -0.021 0.000 1.315 44 I HN 0.871 nan 8.210 nan 0.000 0.448 45 T N 3.987 118.504 114.554 -0.061 0.000 2.906 45 T HA 0.718 5.069 4.350 0.002 0.000 0.295 45 T C -0.786 173.925 174.700 0.018 0.000 1.075 45 T CA -0.866 61.204 62.100 -0.050 0.000 1.005 45 T CB 1.905 70.721 68.868 -0.086 0.000 1.136 45 T HN 0.330 nan 8.240 nan 0.000 0.498 46 L N 1.943 123.193 121.223 0.044 0.000 2.316 46 L HA 0.575 4.916 4.340 0.002 0.000 0.280 46 L C -0.776 176.077 176.870 -0.030 0.000 1.006 46 L CA -0.799 54.069 54.840 0.045 0.000 0.836 46 L CB 1.202 43.311 42.059 0.084 0.000 1.221 46 L HN 0.598 nan 8.230 nan 0.000 0.418 47 I N 3.061 123.627 120.570 -0.007 0.000 2.404 47 I HA 0.255 4.426 4.170 0.002 0.000 0.293 47 I C 0.055 176.140 176.117 -0.053 0.000 0.992 47 I CA -0.620 60.645 61.300 -0.058 0.000 1.149 47 I CB 1.895 39.861 38.000 -0.056 0.000 1.315 47 I HN 0.600 nan 8.210 nan 0.000 0.446 48 E N 5.137 125.205 120.200 -0.221 0.000 2.277 48 E HA 0.769 5.120 4.350 0.002 0.000 0.274 48 E C 0.044 176.626 176.600 -0.030 0.000 1.022 48 E CA -0.760 55.500 56.400 -0.232 0.000 0.853 48 E CB 1.518 30.890 29.700 -0.546 0.000 1.086 48 E HN 0.846 nan 8.360 nan 0.000 0.397 49 G N 1.359 110.200 108.800 0.068 0.000 2.570 49 G HA2 -0.199 3.762 3.960 0.002 0.000 0.686 49 G HA3 -0.199 3.762 3.960 0.002 0.000 0.686 49 G C 0.045 175.050 174.900 0.175 0.000 1.257 49 G CA -0.273 44.867 45.100 0.067 0.000 0.846 49 G HN 0.604 nan 8.290 nan 0.000 0.627 50 E N -0.100 120.159 120.200 0.098 0.000 2.153 50 E HA 0.171 4.521 4.350 0.002 0.000 0.194 50 E C 1.617 178.260 176.600 0.072 0.000 0.988 50 E CA 1.308 57.808 56.400 0.166 0.000 0.811 50 E CB 0.057 29.802 29.700 0.076 0.000 0.746 50 E HN 0.966 nan 8.360 nan 0.000 0.466 51 A N 0.616 123.195 122.820 -0.401 0.000 2.317 51 A HA 0.337 4.658 4.320 0.002 0.000 0.327 51 A C -0.117 176.719 177.584 -1.247 0.000 1.178 51 A CA -0.569 50.662 52.037 -1.345 0.000 0.817 51 A CB 0.305 18.378 19.000 -1.546 0.000 1.189 51 A HN 0.322 nan 8.150 nan 0.000 0.489 52 H N -1.264 116.854 119.070 -1.587 0.000 2.622 52 H HA 0.152 4.709 4.556 0.001 0.000 0.269 52 H C 0.423 175.432 175.328 -0.533 0.000 0.977 52 H CA 0.463 55.904 56.048 -1.012 0.000 1.179 52 H CB -0.331 28.678 29.762 -1.256 0.000 1.458 52 H HN 0.756 nan 8.280 nan 0.000 0.531 53 W N 1.505 122.464 121.300 -0.568 0.000 3.305 53 W HA 0.552 5.214 4.660 0.002 0.000 0.392 53 W C -0.697 175.715 176.519 -0.179 0.000 1.121 53 W CA -1.018 56.142 57.345 -0.309 0.000 1.909 53 W CB -0.266 28.945 29.460 -0.415 0.000 1.065 53 W HN -0.030 nan 8.180 nan 0.000 0.714 60 V N 2.410 122.280 119.914 -0.074 0.000 2.405 60 V HA 0.184 4.305 4.120 0.002 0.000 0.264 60 V C 1.306 177.362 176.094 -0.063 0.000 1.048 60 V CA 0.755 63.009 62.300 -0.076 0.000 0.966 60 V CB 0.695 32.479 31.823 -0.065 0.000 1.015 60 V HN 0.860 nan 8.190 nan 0.000 0.477 61 A N 4.659 127.413 122.820 -0.110 0.000 1.970 61 A HA 0.150 4.471 4.320 0.002 0.000 0.216 61 A C 0.520 178.182 177.584 0.131 0.000 1.170 61 A CA 0.989 52.983 52.037 -0.072 0.000 0.645 61 A CB 0.066 18.851 19.000 -0.360 0.000 0.816 61 A HN 0.840 nan 8.150 nan 0.000 0.447 62 Y N -0.755 119.515 120.300 -0.051 0.000 2.573 62 Y HA 0.456 5.007 4.550 0.001 0.000 0.328 62 Y C -1.365 174.513 175.900 -0.037 0.000 1.170 62 Y CA -1.245 56.844 58.100 -0.018 0.000 1.078 62 Y CB 1.044 39.505 38.460 0.002 0.000 1.341 62 Y HN 0.269 nan 8.280 nan 0.000 0.459 63 K N 2.513 122.411 120.400 -0.837 0.000 2.527 63 K HA 0.803 5.124 4.320 0.002 0.000 0.260 63 K C -1.913 174.224 176.600 -0.772 0.000 0.937 63 K CA -0.897 55.026 56.287 -0.607 0.000 0.826 63 K CB 2.530 34.821 32.500 -0.349 0.000 1.359 63 K HN 0.663 nan 8.250 nan 0.000 0.434 64 T N 0.446 114.708 114.554 -0.488 0.000 3.041 64 T HA 0.268 4.619 4.350 0.002 0.000 0.321 64 T C -0.647 173.859 174.700 -0.323 0.000 1.184 64 T CA -0.630 61.295 62.100 -0.292 0.000 1.050 64 T CB 0.981 69.806 68.868 -0.073 0.000 1.159 64 T HN 0.727 nan 8.240 nan 0.000 0.469 65 H N 3.425 122.377 119.070 -0.197 0.000 2.524 65 H HA 0.220 4.776 4.556 0.001 0.000 0.280 65 H C 0.245 175.275 175.328 -0.497 0.000 1.018 65 H CA 0.141 56.002 56.048 -0.312 0.000 1.165 65 H CB 0.247 29.791 29.762 -0.364 0.000 1.411 65 H HN 0.454 nan 8.280 nan 0.000 0.569 66 H N -0.155 118.963 119.070 0.080 0.000 2.771 66 H HA 0.273 4.829 4.556 0.001 0.000 0.367 66 H C -2.265 173.093 175.328 0.051 0.000 1.172 66 H CA -2.267 53.822 56.048 0.068 0.000 1.186 66 H CB 1.542 31.346 29.762 0.071 0.000 1.790 66 H HN -0.021 nan 8.280 nan 0.000 0.556 67 P HA 0.003 nan 4.420 nan 0.000 0.265 67 P C 0.007 177.378 177.300 0.118 0.000 1.187 67 P CA 0.430 63.597 63.100 0.112 0.000 0.766 67 P CB 0.645 32.399 31.700 0.091 0.000 0.820 68 I N 1.934 122.563 120.570 0.097 0.000 2.488 68 I HA 0.266 4.437 4.170 0.002 0.000 0.299 68 I C 0.382 176.540 176.117 0.069 0.000 0.984 68 I CA -0.260 61.105 61.300 0.108 0.000 1.250 68 I CB 1.096 39.168 38.000 0.120 0.000 1.389 68 I HN 0.390 nan 8.210 nan 0.000 0.488 69 S N 6.176 121.910 115.700 0.057 0.000 2.687 69 S HA 0.396 4.867 4.470 0.002 0.000 0.283 69 S C 0.958 175.563 174.600 0.008 0.000 1.170 69 S CA -0.676 57.541 58.200 0.027 0.000 1.008 69 S CB 1.702 64.914 63.200 0.021 0.000 1.026 69 S HN 0.817 nan 8.310 nan 0.000 0.541 70 R N 0.692 121.193 120.500 0.002 0.000 2.096 70 R HA -0.118 4.223 4.340 0.002 0.000 0.235 70 R C 2.315 178.602 176.300 -0.022 0.000 1.127 70 R CA 1.957 58.053 56.100 -0.007 0.000 0.968 70 R CB -0.781 29.516 30.300 -0.004 0.000 0.861 70 R HN 0.884 nan 8.270 nan 0.000 0.440 71 S N 0.268 115.953 115.700 -0.025 0.000 2.368 71 S HA -0.172 4.298 4.470 0.002 0.000 0.225 71 S C 1.675 176.227 174.600 -0.079 0.000 1.030 71 S CA 1.396 59.572 58.200 -0.040 0.000 0.999 71 S CB -0.287 62.895 63.200 -0.030 0.000 0.844 71 S HN 0.480 nan 8.310 nan 0.000 0.459 72 E N 0.801 120.942 120.200 -0.099 0.000 2.077 72 E HA -0.070 4.281 4.350 0.002 0.000 0.193 72 E C 2.150 178.605 176.600 -0.241 0.000 0.989 72 E CA 1.326 57.588 56.400 -0.231 0.000 0.800 72 E CB -0.339 29.239 29.700 -0.203 0.000 0.746 72 E HN 0.425 nan 8.360 nan 0.000 0.452 73 V N 1.471 121.318 119.914 -0.111 0.000 2.453 73 V HA -0.218 3.903 4.120 0.002 0.000 0.247 73 V C 1.942 178.005 176.094 -0.052 0.000 1.048 73 V CA 1.745 64.006 62.300 -0.064 0.000 1.049 73 V CB -0.428 31.385 31.823 -0.017 0.000 0.672 73 V HN 0.230 nan 8.190 nan 0.000 0.457 74 E N 0.024 120.195 120.200 -0.049 0.000 2.110 74 E HA -0.246 4.104 4.350 0.002 0.000 0.193 74 E C 2.391 178.969 176.600 -0.037 0.000 0.988 74 E CA 1.070 57.450 56.400 -0.033 0.000 0.804 74 E CB -0.211 29.472 29.700 -0.029 0.000 0.745 74 E HN 0.450 nan 8.360 nan 0.000 0.458 75 R N 0.877 121.336 120.500 -0.069 0.000 2.081 75 R HA -0.142 4.199 4.340 0.002 0.000 0.235 75 R C 2.158 178.440 176.300 -0.030 0.000 1.131 75 R CA 1.223 57.283 56.100 -0.067 0.000 0.960 75 R CB -0.016 30.212 30.300 -0.120 0.000 0.856 75 R HN 0.046 nan 8.270 nan 0.000 0.436 76 V N 1.055 120.951 119.914 -0.030 0.000 2.453 76 V HA -0.178 3.943 4.120 0.002 0.000 0.247 76 V C 2.290 178.465 176.094 0.134 0.000 1.048 76 V CA 1.284 63.633 62.300 0.081 0.000 1.049 76 V CB -0.326 31.533 31.823 0.061 0.000 0.672 76 V HN 0.319 nan 8.190 nan 0.000 0.457 77 L N -0.325 120.937 121.223 0.065 0.000 2.131 77 L HA -0.136 4.204 4.340 0.002 0.000 0.210 77 L C 2.705 179.599 176.870 0.040 0.000 1.092 77 L CA 1.464 56.342 54.840 0.063 0.000 0.759 77 L CB -0.528 41.546 42.059 0.024 0.000 0.903 77 L HN 0.250 nan 8.230 nan 0.000 0.435 78 R N -0.172 120.337 120.500 0.015 0.000 2.235 78 R HA -0.064 4.277 4.340 0.002 0.000 0.213 78 R C 2.050 178.329 176.300 -0.036 0.000 1.059 78 R CA 0.477 56.571 56.100 -0.011 0.000 0.997 78 R CB -0.145 30.145 30.300 -0.018 0.000 0.884 78 R HN 0.356 nan 8.270 nan 0.000 0.462 79 R N 0.080 120.563 120.500 -0.028 0.000 2.316 79 R HA 0.003 4.344 4.340 0.002 0.000 0.202 79 R C 0.853 176.963 176.300 -0.317 0.000 1.029 79 R CA 0.599 56.607 56.100 -0.152 0.000 1.018 79 R CB 0.101 30.341 30.300 -0.101 0.000 0.888 79 R HN 0.307 nan 8.270 nan 0.000 0.471 80 G N 1.178 109.880 108.800 -0.164 0.000 2.272 80 G HA2 -0.286 3.675 3.960 0.002 0.000 0.280 80 G HA3 -0.286 3.675 3.960 0.002 0.000 0.280 80 G C -0.149 174.639 174.900 -0.187 0.000 1.067 80 G CA -0.241 44.769 45.100 -0.150 0.000 0.902 80 G HN 0.178 nan 8.290 nan 0.000 0.500 81 F N -0.158 119.791 119.950 -0.002 0.000 2.459 81 F HA 0.374 4.902 4.527 0.001 0.000 0.346 81 F C 2.117 177.914 175.800 -0.005 0.000 1.128 81 F CA 0.744 58.746 58.000 0.003 0.000 1.268 81 F CB 0.779 39.788 39.000 0.016 0.000 1.161 81 F HN 0.040 nan 8.300 nan 0.000 0.583 82 T N 0.850 115.513 114.554 0.181 0.000 2.857 82 T HA -0.068 4.283 4.350 0.002 0.000 0.266 82 T C 0.397 175.142 174.700 0.075 0.000 1.048 82 T CA 1.010 63.165 62.100 0.092 0.000 1.139 82 T CB -0.188 68.722 68.868 0.069 0.000 0.874 82 T HN 0.367 nan 8.240 nan 0.000 0.455 83 N N 0.768 119.529 118.700 0.102 0.000 2.295 83 N HA 0.570 5.311 4.740 0.002 0.000 0.293 83 N C -1.765 173.766 175.510 0.035 0.000 1.040 83 N CA -0.493 52.573 53.050 0.026 0.000 0.840 83 N CB 2.741 41.251 38.487 0.039 0.000 1.468 83 N HN 0.066 nan 8.380 nan 0.000 0.478 84 L N 1.905 123.090 121.223 -0.064 0.000 2.464 84 L HA 0.615 4.955 4.340 0.002 0.000 0.266 84 L C -1.908 174.902 176.870 -0.101 0.000 0.965 84 L CA -0.451 54.373 54.840 -0.028 0.000 0.833 84 L CB 1.519 43.581 42.059 0.004 0.000 1.296 84 L HN 0.469 nan 8.230 nan 0.000 0.405 85 W N 5.023 126.287 121.300 -0.061 0.000 2.606 85 W HA 0.645 5.306 4.660 0.001 0.000 0.332 85 W C -0.893 175.592 176.519 -0.058 0.000 1.052 85 W CA -0.603 56.715 57.345 -0.047 0.000 1.223 85 W CB 1.680 31.112 29.460 -0.046 0.000 1.383 85 W HN 0.353 nan 8.180 nan 0.000 0.524 86 L N 3.990 125.324 121.223 0.185 0.000 2.265 86 L HA 0.529 4.870 4.340 0.002 0.000 0.289 86 L C -0.492 176.432 176.870 0.090 0.000 1.033 86 L CA -0.736 54.164 54.840 0.100 0.000 0.814 86 L CB 0.470 42.564 42.059 0.058 0.000 1.203 86 L HN 0.413 nan 8.230 nan 0.000 0.423 87 K N 4.255 124.676 120.400 0.034 0.000 2.443 87 K HA 0.699 5.020 4.320 0.002 0.000 0.252 87 K C -2.038 174.538 176.600 -0.041 0.000 0.933 87 K CA -0.753 55.513 56.287 -0.036 0.000 0.792 87 K CB 2.231 34.659 32.500 -0.120 0.000 1.185 87 K HN 0.484 nan 8.250 nan 0.000 0.425 88 V N 3.570 123.459 119.914 -0.042 0.000 2.588 88 V HA 0.645 4.766 4.120 0.002 0.000 0.304 88 V C -1.278 174.791 176.094 -0.041 0.000 1.042 88 V CA -0.094 62.182 62.300 -0.039 0.000 0.877 88 V CB 1.885 33.694 31.823 -0.023 0.000 0.996 88 V HN 0.974 nan 8.190 nan 0.000 0.425 89 T N 3.057 117.587 114.554 -0.040 0.000 2.886 89 T HA 0.773 5.124 4.350 0.002 0.000 0.292 89 T C 0.267 174.955 174.700 -0.020 0.000 1.012 89 T CA -0.050 62.035 62.100 -0.025 0.000 0.982 89 T CB 1.433 70.296 68.868 -0.009 0.000 1.018 89 T HN 1.138 nan 8.240 nan 0.000 0.451 90 G N 2.037 110.820 108.800 -0.030 0.000 2.653 90 G HA2 0.559 4.520 3.960 0.002 0.000 0.265 90 G HA3 0.559 4.520 3.960 0.002 0.000 0.265 90 G C -2.651 172.267 174.900 0.029 0.000 1.237 90 G CA -1.583 43.496 45.100 -0.036 0.000 0.946 90 G HN 0.632 nan 8.290 nan 0.000 0.522 91 P HA 0.202 nan 4.420 nan 0.000 0.267 91 P C -0.464 176.963 177.300 0.212 0.000 1.200 91 P CA 0.217 63.417 63.100 0.167 0.000 0.772 91 P CB 0.776 32.621 31.700 0.242 0.000 0.855 92 I N 2.611 123.255 120.570 0.124 0.000 2.607 92 I HA 0.390 4.561 4.170 0.002 0.000 0.290 92 I C -1.601 174.503 176.117 -0.021 0.000 1.129 92 I CA -0.855 60.477 61.300 0.054 0.000 1.042 92 I CB 1.060 39.090 38.000 0.050 0.000 1.242 92 I HN 0.122 nan 8.210 nan 0.000 0.421 93 L N 6.502 127.634 121.223 -0.151 0.000 2.354 93 L HA 0.566 4.907 4.340 0.002 0.000 0.269 93 L C -1.286 175.404 176.870 -0.300 0.000 1.005 93 L CA -0.814 53.943 54.840 -0.139 0.000 0.819 93 L CB 2.118 44.100 42.059 -0.129 0.000 1.311 93 L HN 0.584 nan 8.230 nan 0.000 0.423 94 H N 2.131 121.192 119.070 -0.014 0.000 2.609 94 H HA 0.712 5.268 4.556 0.002 0.000 0.344 94 H C -1.031 174.288 175.328 -0.017 0.000 1.040 94 H CA -0.351 55.688 56.048 -0.014 0.000 1.216 94 H CB 1.724 31.481 29.762 -0.007 0.000 1.529 94 H HN 0.313 nan 8.280 nan 0.000 0.519 95 L N 2.145 123.415 121.223 0.078 0.000 2.327 95 L HA 0.633 4.974 4.340 0.002 0.000 0.258 95 L C -0.284 176.593 176.870 0.012 0.000 1.024 95 L CA -1.062 53.797 54.840 0.032 0.000 0.825 95 L CB 2.355 44.417 42.059 0.006 0.000 1.386 95 L HN 0.398 nan 8.230 nan 0.000 0.417 96 R N 0.835 121.327 120.500 -0.013 0.000 2.360 96 R HA 0.666 5.007 4.340 0.002 0.000 0.318 96 R C -1.407 174.855 176.300 -0.063 0.000 0.950 96 R CA -0.572 55.504 56.100 -0.040 0.000 0.837 96 R CB 2.130 32.409 30.300 -0.035 0.000 1.165 96 R HN 0.299 nan 8.270 nan 0.000 0.458 97 V N 2.399 122.252 119.914 -0.102 0.000 2.555 97 V HA 0.213 4.334 4.120 0.002 0.000 0.302 97 V C -0.030 175.965 176.094 -0.165 0.000 1.038 97 V CA -0.806 61.422 62.300 -0.121 0.000 0.887 97 V CB 1.906 33.654 31.823 -0.126 0.000 0.991 97 V HN 0.698 nan 8.190 nan 0.000 0.434 98 E N 3.263 123.386 120.200 -0.129 0.000 1.996 98 E HA 0.520 4.871 4.350 0.002 0.000 0.280 98 E C 0.235 176.747 176.600 -0.147 0.000 1.092 98 E CA 0.509 56.831 56.400 -0.131 0.000 0.862 98 E CB 0.480 30.132 29.700 -0.081 0.000 1.066 98 E HN 1.100 nan 8.360 nan 0.000 0.396 99 G N 3.504 112.162 108.800 -0.237 0.000 2.719 99 G HA2 -0.243 3.718 3.960 0.002 0.000 0.686 99 G HA3 -0.243 3.718 3.960 0.002 0.000 0.686 99 G C -0.107 174.646 174.900 -0.245 0.000 1.201 99 G CA -0.334 44.638 45.100 -0.213 0.000 0.768 99 G HN 0.725 nan 8.290 nan 0.000 0.629 100 W N 0.243 121.546 121.300 0.006 0.000 2.467 100 W HA 0.036 4.697 4.660 0.002 0.000 0.275 100 W C 2.839 179.362 176.519 0.007 0.000 1.239 100 W CA 1.201 58.551 57.345 0.007 0.000 1.266 100 W CB 0.021 29.485 29.460 0.007 0.000 1.112 100 W HN 0.768 nan 8.180 nan 0.000 0.576 101 Q N -0.818 119.102 119.800 0.200 0.000 2.119 101 Q HA -0.210 4.131 4.340 0.002 0.000 0.201 101 Q C 2.360 178.405 176.000 0.075 0.000 0.972 101 Q CA 1.642 57.519 55.803 0.122 0.000 0.847 101 Q CB -0.683 28.105 28.738 0.084 0.000 0.903 101 Q HN 0.377 nan 8.270 nan 0.000 0.433 102 c N 0.117 118.739 118.600 0.037 0.000 2.486 102 c HA 0.106 4.677 4.570 0.002 0.000 0.279 102 c C 2.802 176.903 174.090 0.019 0.000 1.302 102 c CA 0.795 57.130 56.329 0.008 0.000 1.720 102 c CB -0.942 41.553 42.510 -0.026 0.000 2.030 102 c HN 0.565 nan 8.230 nan 0.000 0.490 103 A N 0.689 123.516 122.820 0.011 0.000 1.908 103 A HA -0.216 4.105 4.320 0.002 0.000 0.218 103 A C 2.311 179.957 177.584 0.104 0.000 1.181 103 A CA 2.149 54.204 52.037 0.030 0.000 0.627 103 A CB -0.815 18.170 19.000 -0.025 0.000 0.818 103 A HN 0.784 nan 8.150 nan 0.000 0.445 104 K N -0.218 120.270 120.400 0.147 0.000 2.009 104 K HA -0.137 4.184 4.320 0.002 0.000 0.210 104 K C 2.185 178.841 176.600 0.093 0.000 1.049 104 K CA 1.796 58.164 56.287 0.135 0.000 0.929 104 K CB -0.263 32.318 32.500 0.134 0.000 0.714 104 K HN 0.405 nan 8.250 nan 0.000 0.440 105 S N 1.061 116.805 115.700 0.073 0.000 2.399 105 S HA -0.134 4.337 4.470 0.002 0.000 0.231 105 S C 1.701 176.342 174.600 0.068 0.000 1.022 105 S CA 1.048 59.282 58.200 0.056 0.000 0.983 105 S CB -0.233 62.986 63.200 0.033 0.000 0.803 105 S HN 0.275 nan 8.310 nan 0.000 0.480 106 L N 1.636 122.903 121.223 0.074 0.000 2.044 106 L HA 0.092 4.433 4.340 0.002 0.000 0.205 106 L C 1.925 178.896 176.870 0.168 0.000 1.075 106 L CA 1.524 56.434 54.840 0.118 0.000 0.747 106 L CB -0.564 41.548 42.059 0.089 0.000 0.903 106 L HN 0.262 nan 8.230 nan 0.000 0.435 107 L N -0.790 120.500 121.223 0.112 0.000 2.046 107 L HA -0.199 4.142 4.340 0.002 0.000 0.208 107 L C 2.485 179.410 176.870 0.093 0.000 1.077 107 L CA 1.426 56.319 54.840 0.088 0.000 0.747 107 L CB -0.648 41.462 42.059 0.086 0.000 0.896 107 L HN 0.335 nan 8.230 nan 0.000 0.432 108 E N 0.289 120.546 120.200 0.095 0.000 2.077 108 E HA -0.220 4.131 4.350 0.002 0.000 0.193 108 E C 2.312 178.979 176.600 0.112 0.000 0.989 108 E CA 1.169 57.620 56.400 0.086 0.000 0.800 108 E CB -0.197 29.545 29.700 0.070 0.000 0.746 108 E HN 0.510 nan 8.360 nan 0.000 0.452 109 A N 1.614 124.527 122.820 0.155 0.000 1.902 109 A HA -0.090 4.231 4.320 0.002 0.000 0.217 109 A C 2.413 180.192 177.584 0.326 0.000 1.181 109 A CA 1.600 53.773 52.037 0.227 0.000 0.623 109 A CB -0.605 18.525 19.000 0.217 0.000 0.818 109 A HN 0.288 nan 8.150 nan 0.000 0.443 110 A N 0.058 123.028 122.820 0.251 0.000 1.877 110 A HA -0.188 4.133 4.320 0.002 0.000 0.216 110 A C 2.235 179.877 177.584 0.096 0.000 1.186 110 A CA 1.554 53.535 52.037 -0.094 0.000 0.620 110 A CB -0.516 18.296 19.000 -0.312 0.000 0.822 110 A HN 0.548 nan 8.150 nan 0.000 0.443 111 R N -0.828 119.722 120.500 0.084 0.000 2.120 111 R HA -0.065 4.275 4.340 0.002 0.000 0.234 111 R C 2.293 178.633 176.300 0.067 0.000 1.123 111 R CA 1.290 57.429 56.100 0.064 0.000 0.975 111 R CB -0.280 30.047 30.300 0.046 0.000 0.866 111 R HN 0.470 nan 8.270 nan 0.000 0.446 112 R N 0.245 120.803 120.500 0.097 0.000 2.189 112 R HA 0.026 4.367 4.340 0.002 0.000 0.218 112 R C 0.870 177.232 176.300 0.103 0.000 1.074 112 R CA 0.691 56.843 56.100 0.087 0.000 0.991 112 R CB 0.042 30.399 30.300 0.095 0.000 0.883 112 R HN 0.284 nan 8.270 nan 0.000 0.457 113 N N -0.308 118.495 118.700 0.171 0.000 2.321 113 N HA 0.070 4.811 4.740 0.002 0.000 0.242 113 N C 0.307 175.879 175.510 0.104 0.000 1.141 113 N CA 0.576 53.746 53.050 0.200 0.000 0.864 113 N CB 1.674 40.376 38.487 0.358 0.000 1.100 113 N HN 0.327 nan 8.380 nan 0.000 0.510 114 G N 0.796 109.578 108.800 -0.030 0.000 2.175 114 G HA2 -0.252 3.709 3.960 0.002 0.000 0.244 114 G HA3 -0.252 3.709 3.960 0.002 0.000 0.244 114 G C -0.122 174.460 174.900 -0.530 0.000 0.982 114 G CA -0.443 44.487 45.100 -0.283 0.000 0.641 114 G HN 0.303 nan 8.290 nan 0.000 0.527 115 F N 1.405 121.241 119.950 -0.190 0.000 2.461 115 F HA 0.440 4.968 4.527 0.001 0.000 0.321 115 F C 1.548 177.224 175.800 -0.206 0.000 1.203 115 F CA -0.124 57.740 58.000 -0.227 0.000 1.238 115 F CB 0.980 39.792 39.000 -0.312 0.000 1.528 115 F HN 0.117 nan 8.300 nan 0.000 0.554 116 K N 0.313 120.595 120.400 -0.197 0.000 2.113 116 K HA -0.175 4.146 4.320 0.002 0.000 0.208 116 K C 0.072 176.626 176.600 -0.078 0.000 1.047 116 K CA 1.399 57.563 56.287 -0.205 0.000 0.928 116 K CB -0.120 32.144 32.500 -0.393 0.000 0.716 116 K HN 0.551 nan 8.250 nan 0.000 0.446 117 H N 0.281 119.358 119.070 0.012 0.000 2.820 117 H HA 0.206 4.763 4.556 0.001 0.000 0.248 117 H C -0.966 174.370 175.328 0.013 0.000 1.714 117 H CA -0.884 55.169 56.048 0.009 0.000 1.334 117 H CB 0.690 30.451 29.762 -0.000 0.000 1.693 117 H HN -0.039 nan 8.280 nan 0.000 0.548 118 S N 1.234 117.003 115.700 0.115 0.000 2.547 118 S HA 0.726 5.197 4.470 0.002 0.000 0.281 118 S C 0.056 174.687 174.600 0.052 0.000 1.118 118 S CA -0.715 57.514 58.200 0.049 0.000 0.947 118 S CB 2.256 65.458 63.200 0.005 0.000 1.053 118 S HN 0.767 nan 8.310 nan 0.000 0.482 119 G N 0.519 109.345 108.800 0.043 0.000 2.495 119 G HA2 0.498 4.459 3.960 0.002 0.000 0.294 119 G HA3 0.498 4.459 3.960 0.002 0.000 0.294 119 G C -1.778 173.167 174.900 0.076 0.000 1.397 119 G CA -0.531 44.611 45.100 0.070 0.000 0.790 119 G HN 0.622 nan 8.290 nan 0.000 0.486 120 V N 1.511 121.500 119.914 0.125 0.000 2.432 120 V HA 0.256 4.377 4.120 0.002 0.000 0.271 120 V C 1.529 177.693 176.094 0.116 0.000 1.046 120 V CA 0.025 62.405 62.300 0.133 0.000 0.945 120 V CB 0.780 32.764 31.823 0.269 0.000 0.992 120 V HN 0.709 nan 8.190 nan 0.000 0.471 121 I N 2.262 122.885 120.570 0.089 0.000 3.462 121 I HA 0.311 4.482 4.170 0.002 0.000 0.290 121 I C 0.820 176.981 176.117 0.074 0.000 1.236 121 I CA 0.368 61.717 61.300 0.081 0.000 1.418 121 I CB 0.402 38.456 38.000 0.089 0.000 1.102 121 I HN 0.668 nan 8.210 nan 0.000 0.441 122 S N 0.447 116.189 115.700 0.070 0.000 2.655 122 S HA 0.619 5.090 4.470 0.002 0.000 0.266 122 S C -1.118 173.507 174.600 0.043 0.000 1.149 122 S CA -0.919 57.316 58.200 0.059 0.000 0.818 122 S CB 1.570 64.793 63.200 0.038 0.000 1.130 122 S HN 0.162 nan 8.310 nan 0.000 0.476 123 I N 1.495 122.088 120.570 0.038 0.000 2.439 123 I HA 0.620 4.791 4.170 0.002 0.000 0.285 123 I C 0.613 176.731 176.117 0.002 0.000 1.021 123 I CA -0.905 60.404 61.300 0.014 0.000 1.091 123 I CB 1.559 39.591 38.000 0.054 0.000 1.242 123 I HN 1.002 nan 8.210 nan 0.000 0.439 124 A N 5.042 127.851 122.820 -0.019 0.000 2.429 124 A HA 0.120 4.440 4.320 0.002 0.000 0.242 124 A C 1.156 178.734 177.584 -0.010 0.000 1.088 124 A CA 0.110 52.137 52.037 -0.017 0.000 0.784 124 A CB 0.212 19.196 19.000 -0.028 0.000 1.038 124 A HN 0.870 nan 8.150 nan 0.000 0.501 125 E N 0.212 120.408 120.200 -0.008 0.000 2.209 125 E HA -0.190 4.161 4.350 0.002 0.000 0.196 125 E C 0.503 177.099 176.600 -0.006 0.000 0.993 125 E CA 1.259 57.657 56.400 -0.004 0.000 0.819 125 E CB -0.054 29.643 29.700 -0.004 0.000 0.745 125 E HN 0.831 nan 8.360 nan 0.000 0.477 126 D N -0.646 119.746 120.400 -0.014 0.000 2.325 126 D HA 0.021 4.662 4.640 0.002 0.000 0.234 126 D C 0.263 176.548 176.300 -0.024 0.000 1.122 126 D CA 0.160 54.150 54.000 -0.017 0.000 0.850 126 D CB 0.437 41.224 40.800 -0.021 0.000 0.921 126 D HN -0.158 nan 8.370 nan 0.000 0.513 127 S N -1.099 114.588 115.700 -0.022 0.000 2.929 127 S HA -0.212 4.259 4.470 0.002 0.000 0.271 127 S C 0.561 175.114 174.600 -0.079 0.000 1.295 127 S CA 0.405 58.588 58.200 -0.029 0.000 1.277 127 S CB -1.134 62.058 63.200 -0.014 0.000 1.557 127 S HN 0.552 nan 8.310 nan 0.000 0.666 128 R N 0.588 121.037 120.500 -0.085 0.000 2.594 128 R HA 0.367 4.708 4.340 0.002 0.000 0.272 128 R C 0.327 176.529 176.300 -0.164 0.000 1.074 128 R CA 0.052 56.074 56.100 -0.131 0.000 1.105 128 R CB 0.258 30.501 30.300 -0.096 0.000 1.008 128 R HN 0.331 nan 8.270 nan 0.000 0.472 129 L N 2.709 123.772 121.223 -0.267 0.000 2.349 129 L HA 0.233 4.574 4.340 0.002 0.000 0.275 129 L C -0.140 176.638 176.870 -0.155 0.000 1.115 129 L CA -0.612 54.048 54.840 -0.299 0.000 0.820 129 L CB 1.091 42.800 42.059 -0.584 0.000 1.135 129 L HN 0.261 nan 8.230 nan 0.000 0.445 130 V N 5.321 125.187 119.914 -0.079 0.000 2.348 130 V HA 0.367 4.488 4.120 0.002 0.000 0.270 130 V C 0.318 176.420 176.094 0.015 0.000 1.037 130 V CA -0.127 62.165 62.300 -0.012 0.000 0.872 130 V CB 1.176 33.010 31.823 0.018 0.000 1.002 130 V HN 0.505 nan 8.190 nan 0.000 0.464 131 I N 4.097 124.675 120.570 0.013 0.000 2.525 131 I HA 0.505 4.676 4.170 0.002 0.000 0.301 131 I C 0.034 176.141 176.117 -0.017 0.000 0.992 131 I CA -0.474 60.830 61.300 0.006 0.000 1.162 131 I CB 2.099 40.088 38.000 -0.019 0.000 1.332 131 I HN 0.607 nan 8.210 nan 0.000 0.458 132 E N 6.296 126.457 120.200 -0.067 0.000 2.199 132 E HA 0.423 4.774 4.350 0.002 0.000 0.265 132 E C -1.498 174.987 176.600 -0.192 0.000 0.882 132 E CA -0.679 55.573 56.400 -0.246 0.000 0.759 132 E CB 1.434 31.027 29.700 -0.180 0.000 1.148 132 E HN 0.335 nan 8.360 nan 0.000 0.412 133 I N 5.554 125.963 120.570 -0.269 0.000 2.354 133 I HA 0.340 4.511 4.170 0.002 0.000 0.286 133 I C -0.207 175.851 176.117 -0.098 0.000 1.007 133 I CA -0.535 60.609 61.300 -0.260 0.000 1.167 133 I CB 0.925 38.596 38.000 -0.548 0.000 1.320 133 I HN 0.732 nan 8.210 nan 0.000 0.458 134 M N 4.881 124.550 119.600 0.114 0.000 2.326 134 M HA 0.376 4.857 4.480 0.002 0.000 0.306 134 M C -0.177 176.261 176.300 0.230 0.000 1.054 134 M CA -0.279 55.144 55.300 0.205 0.000 0.922 134 M CB 1.946 34.626 32.600 0.133 0.000 1.632 134 M HN 0.576 nan 8.290 nan 0.000 0.436 135 S N 1.608 117.353 115.700 0.076 0.000 2.560 135 S HA 0.081 4.552 4.470 0.002 0.000 0.284 135 S C 1.118 175.552 174.600 -0.276 0.000 1.327 135 S CA 0.323 58.281 58.200 -0.404 0.000 1.055 135 S CB 0.620 63.605 63.200 -0.357 0.000 0.868 135 S HN 0.849 nan 8.310 nan 0.000 0.506 136 S N 3.331 118.786 115.700 -0.408 0.000 2.527 136 S HA 0.111 4.582 4.470 0.002 0.000 0.222 136 S C 0.475 174.962 174.600 -0.189 0.000 0.985 136 S CA -0.040 57.950 58.200 -0.350 0.000 0.921 136 S CB -0.185 62.784 63.200 -0.385 0.000 0.772 136 S HN 0.810 nan 8.310 nan 0.000 0.529 137 Q N 2.032 121.715 119.800 -0.195 0.000 2.286 137 Q HA 0.557 4.898 4.340 0.002 0.000 0.257 137 Q C -0.352 175.606 176.000 -0.071 0.000 0.941 137 Q CA -0.183 55.547 55.803 -0.121 0.000 0.912 137 Q CB 1.282 29.939 28.738 -0.135 0.000 1.192 137 Q HN 0.628 nan 8.270 nan 0.000 0.410 138 S N 2.192 117.868 115.700 -0.040 0.000 2.627 138 S HA 0.701 5.172 4.470 0.002 0.000 0.268 138 S C -1.212 173.381 174.600 -0.011 0.000 1.130 138 S CA -1.036 57.151 58.200 -0.022 0.000 0.819 138 S CB 1.462 64.660 63.200 -0.003 0.000 1.100 138 S HN 0.671 nan 8.310 nan 0.000 0.465 139 M N 1.994 121.586 119.600 -0.014 0.000 2.325 139 M HA 0.548 5.029 4.480 0.002 0.000 0.285 139 M C -2.006 174.285 176.300 -0.015 0.000 1.119 139 M CA -0.162 55.140 55.300 0.003 0.000 0.959 139 M CB 2.041 34.647 32.600 0.010 0.000 1.737 139 M HN 1.190 nan 8.290 nan 0.000 0.486 140 S N 3.474 119.185 115.700 0.018 0.000 2.746 140 S HA 0.709 5.179 4.470 0.002 0.000 0.273 140 S C -1.286 173.490 174.600 0.293 0.000 1.172 140 S CA -0.665 57.543 58.200 0.013 0.000 1.116 140 S CB 1.078 64.067 63.200 -0.352 0.000 1.057 140 S HN 0.492 nan 8.310 nan 0.000 0.483 141 V N 3.588 123.662 119.914 0.266 0.000 2.448 141 V HA 0.557 4.678 4.120 0.002 0.000 0.295 141 V C -2.609 173.492 176.094 0.011 0.000 1.025 141 V CA -2.307 60.087 62.300 0.156 0.000 0.859 141 V CB 1.650 33.509 31.823 0.059 0.000 0.988 141 V HN 0.606 nan 8.190 nan 0.000 0.431 142 P HA 0.298 nan 4.420 nan 0.000 0.276 142 P C 0.456 177.587 177.300 -0.282 0.000 1.243 142 P CA 0.064 62.789 63.100 -0.626 0.000 0.768 142 P CB 0.903 32.109 31.700 -0.823 0.000 0.856 143 L N 2.398 123.489 121.223 -0.220 0.000 2.316 143 L HA 0.160 4.501 4.340 0.002 0.000 0.207 143 L C 0.442 177.247 176.870 -0.110 0.000 1.070 143 L CA 0.643 55.415 54.840 -0.113 0.000 0.820 143 L CB 0.250 42.278 42.059 -0.052 0.000 0.992 143 L HN 0.123 nan 8.230 nan 0.000 0.466 144 V N 0.385 120.217 119.914 -0.137 0.000 2.656 144 V HA 0.424 4.545 4.120 0.002 0.000 0.307 144 V C -0.596 175.409 176.094 -0.148 0.000 1.051 144 V CA -0.378 61.863 62.300 -0.099 0.000 0.893 144 V CB 2.362 34.169 31.823 -0.027 0.000 0.999 144 V HN 0.123 nan 8.190 nan 0.000 0.426 145 M N 2.691 122.222 119.600 -0.115 0.000 2.267 145 M HA 0.501 4.981 4.480 0.002 0.000 0.289 145 M C -0.268 176.000 176.300 -0.054 0.000 1.043 145 M CA -0.165 55.067 55.300 -0.113 0.000 0.928 145 M CB 1.588 34.102 32.600 -0.142 0.000 1.613 145 M HN 0.857 nan 8.290 nan 0.000 0.450 146 E N 3.043 123.226 120.200 -0.029 0.000 2.297 146 E HA -0.231 4.120 4.350 0.002 0.000 0.228 146 E C 0.717 177.312 176.600 -0.007 0.000 1.213 146 E CA 1.021 57.416 56.400 -0.009 0.000 0.712 146 E CB -1.623 28.072 29.700 -0.009 0.000 1.202 146 E HN 1.242 nan 8.360 nan 0.000 0.376 147 G N -1.493 107.306 108.800 -0.002 0.000 2.189 147 G HA2 -0.317 3.644 3.960 0.002 0.000 0.267 147 G HA3 -0.317 3.644 3.960 0.002 0.000 0.267 147 G C 0.266 175.161 174.900 -0.009 0.000 0.975 147 G CA 0.298 45.398 45.100 -0.000 0.000 0.644 147 G HN 1.045 nan 8.290 nan 0.000 0.537 148 A N 0.076 122.884 122.820 -0.019 0.000 2.288 148 A HA 0.777 5.098 4.320 0.002 0.000 0.320 148 A C 0.461 178.025 177.584 -0.032 0.000 1.217 148 A CA 0.060 52.083 52.037 -0.023 0.000 0.840 148 A CB 0.597 19.582 19.000 -0.024 0.000 1.179 148 A HN 0.712 nan 8.150 nan 0.000 0.504 149 R N 2.936 123.421 120.500 -0.025 0.000 2.370 149 R HA 0.270 4.611 4.340 0.002 0.000 0.309 149 R C 0.354 176.633 176.300 -0.036 0.000 1.059 149 R CA -0.009 56.073 56.100 -0.029 0.000 0.981 149 R CB 0.064 30.353 30.300 -0.018 0.000 0.972 149 R HN 0.799 nan 8.270 nan 0.000 0.437 150 I N 2.536 123.076 120.570 -0.050 0.000 3.976 150 I HA 0.174 4.345 4.170 0.002 0.000 0.337 150 I C -0.362 175.730 176.117 -0.041 0.000 1.359 150 I CA -0.584 60.687 61.300 -0.049 0.000 1.098 150 I CB 0.695 38.654 38.000 -0.068 0.000 1.027 150 I HN 0.190 nan 8.210 nan 0.000 0.394 151 V N -0.696 119.197 119.914 -0.035 0.000 2.487 151 V HA 0.901 5.021 4.120 0.002 0.000 0.298 151 V C 0.572 176.656 176.094 -0.018 0.000 1.028 151 V CA -0.386 61.899 62.300 -0.026 0.000 0.860 151 V CB 0.662 32.469 31.823 -0.026 0.000 0.991 151 V HN 0.142 nan 8.190 nan 0.000 0.427 152 G N 2.446 111.237 108.800 -0.014 0.000 2.653 152 G HA2 0.280 4.241 3.960 0.002 0.000 0.265 152 G HA3 0.280 4.241 3.960 0.002 0.000 0.265 152 G C 0.282 175.176 174.900 -0.009 0.000 1.237 152 G CA 0.031 45.124 45.100 -0.011 0.000 0.946 152 G HN 0.759 nan 8.290 nan 0.000 0.522 153 D N -0.324 120.071 120.400 -0.007 0.000 2.117 153 D HA -0.095 4.546 4.640 0.002 0.000 0.198 153 D C 1.941 178.238 176.300 -0.004 0.000 0.982 153 D CA 1.030 55.027 54.000 -0.006 0.000 0.828 153 D CB 0.001 40.798 40.800 -0.005 0.000 0.967 153 D HN 0.318 nan 8.370 nan 0.000 0.464 154 D N 0.711 121.109 120.400 -0.004 0.000 2.117 154 D HA -0.106 4.535 4.640 0.002 0.000 0.197 154 D C 2.020 178.319 176.300 -0.002 0.000 0.987 154 D CA 1.161 55.159 54.000 -0.003 0.000 0.829 154 D CB -0.239 40.559 40.800 -0.002 0.000 0.961 154 D HN 0.131 nan 8.370 nan 0.000 0.460 155 A N 0.857 123.675 122.820 -0.004 0.000 1.873 155 A HA -0.131 4.190 4.320 0.002 0.000 0.215 155 A C 2.173 179.756 177.584 -0.003 0.000 1.186 155 A CA 0.973 53.008 52.037 -0.004 0.000 0.616 155 A CB -0.764 18.232 19.000 -0.007 0.000 0.823 155 A HN 0.231 nan 8.150 nan 0.000 0.442 156 L N 0.243 121.464 121.223 -0.004 0.000 2.042 156 L HA -0.201 4.140 4.340 0.002 0.000 0.210 156 L C 1.631 178.502 176.870 0.002 0.000 1.076 156 L CA 2.570 57.409 54.840 -0.002 0.000 0.749 156 L CB -0.694 41.362 42.059 -0.004 0.000 0.893 156 L HN 0.350 nan 8.230 nan 0.000 0.432 157 D N -0.835 119.566 120.400 0.001 0.000 2.117 157 D HA -0.209 4.432 4.640 0.002 0.000 0.197 157 D C 2.264 178.568 176.300 0.005 0.000 0.987 157 D CA 1.712 55.714 54.000 0.004 0.000 0.829 157 D CB -0.138 40.664 40.800 0.002 0.000 0.961 157 D HN 0.418 nan 8.370 nan 0.000 0.460 158 M N -0.110 119.493 119.600 0.004 0.000 2.175 158 M HA -0.079 4.402 4.480 0.002 0.000 0.264 158 M C 2.253 178.557 176.300 0.007 0.000 1.063 158 M CA 0.892 56.195 55.300 0.005 0.000 1.119 158 M CB -0.108 32.494 32.600 0.003 0.000 1.377 158 M HN -0.005 nan 8.290 nan 0.000 0.415 159 L N -0.203 121.024 121.223 0.007 0.000 2.093 159 L HA -0.190 4.150 4.340 0.002 0.000 0.208 159 L C 2.311 179.189 176.870 0.013 0.000 1.085 159 L CA 1.090 55.936 54.840 0.010 0.000 0.755 159 L CB -0.532 41.532 42.059 0.008 0.000 0.904 159 L HN 0.295 nan 8.230 nan 0.000 0.435 160 I N -0.223 120.355 120.570 0.013 0.000 2.252 160 I HA -0.289 3.882 4.170 0.002 0.000 0.245 160 I C 2.610 178.739 176.117 0.019 0.000 1.102 160 I CA 1.343 62.654 61.300 0.018 0.000 1.385 160 I CB -0.192 37.818 38.000 0.017 0.000 1.064 160 I HN 0.333 nan 8.210 nan 0.000 0.414 161 E N 1.190 121.399 120.200 0.015 0.000 2.110 161 E HA -0.302 4.049 4.350 0.002 0.000 0.193 161 E C 2.097 178.705 176.600 0.013 0.000 0.988 161 E CA 1.312 57.720 56.400 0.014 0.000 0.804 161 E CB 0.122 29.829 29.700 0.011 0.000 0.745 161 E HN 0.148 nan 8.360 nan 0.000 0.458 162 K N 0.721 121.127 120.400 0.011 0.000 2.057 162 K HA -0.048 4.273 4.320 0.002 0.000 0.206 162 K C 1.768 178.372 176.600 0.008 0.000 1.050 162 K CA 1.490 57.782 56.287 0.008 0.000 0.935 162 K CB -0.501 32.004 32.500 0.008 0.000 0.715 162 K HN 0.153 nan 8.250 nan 0.000 0.439 163 A N 1.054 123.881 122.820 0.012 0.000 1.902 163 A HA -0.175 4.146 4.320 0.002 0.000 0.217 163 A C 1.866 179.458 177.584 0.012 0.000 1.181 163 A CA 1.896 53.940 52.037 0.011 0.000 0.623 163 A CB -0.763 18.248 19.000 0.017 0.000 0.818 163 A HN 0.448 nan 8.150 nan 0.000 0.443 164 N N -0.267 118.445 118.700 0.020 0.000 2.188 164 N HA -0.091 4.650 4.740 0.002 0.000 0.184 164 N C 1.723 177.245 175.510 0.020 0.000 1.018 164 N CA 1.849 54.915 53.050 0.026 0.000 0.858 164 N CB -0.880 37.627 38.487 0.033 0.000 0.989 164 N HN 0.483 nan 8.380 nan 0.000 0.426 165 T N 1.791 116.353 114.554 0.013 0.000 2.708 165 T HA 0.021 4.372 4.350 0.002 0.000 0.266 165 T C 2.093 176.793 174.700 0.001 0.000 1.037 165 T CA 0.678 62.783 62.100 0.008 0.000 1.146 165 T CB -0.180 68.690 68.868 0.005 0.000 0.865 165 T HN 0.167 nan 8.240 nan 0.000 0.435 166 I N 0.575 121.142 120.570 -0.005 0.000 2.226 166 I HA -0.145 4.026 4.170 0.002 0.000 0.245 166 I C 2.329 178.436 176.117 -0.017 0.000 1.100 166 I CA 0.837 62.127 61.300 -0.017 0.000 1.374 166 I CB -0.348 37.640 38.000 -0.020 0.000 1.057 166 I HN 0.174 nan 8.210 nan 0.000 0.413 167 L N 0.535 121.754 121.223 -0.006 0.000 1.989 167 L HA -0.183 4.158 4.340 0.002 0.000 0.211 167 L C 2.399 179.274 176.870 0.009 0.000 1.071 167 L CA 1.888 56.728 54.840 -0.001 0.000 0.749 167 L CB -0.456 41.607 42.059 0.006 0.000 0.890 167 L HN -0.026 nan 8.230 nan 0.000 0.431 168 V N -0.375 119.550 119.914 0.018 0.000 2.307 168 V HA -0.246 3.875 4.120 0.002 0.000 0.245 168 V C 2.464 178.568 176.094 0.016 0.000 1.045 168 V CA 2.026 64.342 62.300 0.026 0.000 1.024 168 V CB -0.726 31.116 31.823 0.031 0.000 0.651 168 V HN 0.493 nan 8.190 nan 0.000 0.449 169 E N 0.794 120.995 120.200 0.002 0.000 2.150 169 E HA -0.154 4.197 4.350 0.002 0.000 0.193 169 E C 2.330 178.915 176.600 -0.026 0.000 0.985 169 E CA 1.411 57.805 56.400 -0.008 0.000 0.814 169 E CB -0.196 29.494 29.700 -0.016 0.000 0.752 169 E HN 0.748 nan 8.360 nan 0.000 0.466 170 S N 0.772 116.449 115.700 -0.039 0.000 2.447 170 S HA -0.081 4.390 4.470 0.002 0.000 0.233 170 S C 1.831 176.409 174.600 -0.037 0.000 1.006 170 S CA 0.490 58.641 58.200 -0.080 0.000 0.957 170 S CB -0.084 63.061 63.200 -0.091 0.000 0.773 170 S HN 0.143 nan 8.310 nan 0.000 0.507 171 R N 0.131 120.640 120.500 0.014 0.000 2.193 171 R HA 0.219 4.560 4.340 0.002 0.000 0.213 171 R C 1.762 178.109 176.300 0.077 0.000 1.055 171 R CA 0.673 56.810 56.100 0.061 0.000 0.995 171 R CB -0.266 30.068 30.300 0.057 0.000 0.893 171 R HN 0.372 nan 8.270 nan 0.000 0.459 172 I N 0.181 120.781 120.570 0.049 0.000 2.179 172 I HA -0.154 4.016 4.170 0.002 0.000 0.242 172 I C 2.407 178.580 176.117 0.093 0.000 1.088 172 I CA 1.671 63.005 61.300 0.058 0.000 1.357 172 I CB -1.541 36.478 38.000 0.032 0.000 1.051 172 I HN 0.243 nan 8.210 nan 0.000 0.409 173 G N 0.815 109.662 108.800 0.079 0.000 2.450 173 G HA2 -0.251 3.710 3.960 0.002 0.000 0.220 173 G HA3 -0.251 3.710 3.960 0.002 0.000 0.220 173 G C 1.761 176.887 174.900 0.376 0.000 1.130 173 G CA 0.643 45.834 45.100 0.152 0.000 0.760 173 G HN 0.342 nan 8.290 nan 0.000 0.557 174 L N 0.798 122.248 121.223 0.377 0.000 2.093 174 L HA 0.039 4.380 4.340 0.002 0.000 0.208 174 L C 2.165 179.208 176.870 0.288 0.000 1.085 174 L CA 2.514 57.608 54.840 0.423 0.000 0.755 174 L CB -0.549 41.705 42.059 0.325 0.000 0.904 174 L HN 0.250 nan 8.230 nan 0.000 0.435 175 D N -1.325 119.190 120.400 0.192 0.000 2.097 175 D HA -0.208 4.432 4.640 0.002 0.000 0.197 175 D C 2.177 178.548 176.300 0.118 0.000 0.984 175 D CA 1.887 55.962 54.000 0.125 0.000 0.826 175 D CB -0.084 40.768 40.800 0.086 0.000 0.973 175 D HN 0.545 nan 8.370 nan 0.000 0.460 176 T N -1.810 112.828 114.554 0.141 0.000 2.788 176 T HA -0.208 4.143 4.350 0.002 0.000 0.268 176 T C 1.997 176.782 174.700 0.142 0.000 1.044 176 T CA 1.077 63.248 62.100 0.118 0.000 1.139 176 T CB -0.963 67.976 68.868 0.119 0.000 0.867 176 T HN 0.226 nan 8.240 nan 0.000 0.454 177 F N 3.578 123.566 119.950 0.065 0.000 2.095 177 F HA -0.133 4.395 4.527 0.001 0.000 0.298 177 F C 2.688 178.474 175.800 -0.024 0.000 1.104 177 F CA 1.801 59.812 58.000 0.019 0.000 1.232 177 F CB -0.876 38.111 39.000 -0.021 0.000 0.987 177 F HN 0.341 nan 8.300 nan 0.000 0.475 178 S N 0.031 115.662 115.700 -0.115 0.000 2.400 178 S HA -0.245 4.226 4.470 0.002 0.000 0.232 178 S C 2.132 176.610 174.600 -0.203 0.000 1.025 178 S CA 1.193 59.256 58.200 -0.229 0.000 0.993 178 S CB -0.593 62.579 63.200 -0.047 0.000 0.808 178 S HN 0.398 nan 8.310 nan 0.000 0.478 179 R N 1.347 121.781 120.500 -0.110 0.000 2.066 179 R HA 0.094 4.435 4.340 0.002 0.000 0.232 179 R C 2.475 178.706 176.300 -0.115 0.000 1.131 179 R CA 1.689 57.741 56.100 -0.079 0.000 0.955 179 R CB -0.771 29.514 30.300 -0.026 0.000 0.851 179 R HN 0.608 nan 8.270 nan 0.000 0.432 180 E N -0.313 119.803 120.200 -0.139 0.000 2.077 180 E HA -0.119 4.232 4.350 0.002 0.000 0.193 180 E C 1.753 178.224 176.600 -0.216 0.000 0.989 180 E CA 1.356 57.673 56.400 -0.139 0.000 0.800 180 E CB -0.138 29.509 29.700 -0.089 0.000 0.746 180 E HN 0.078 nan 8.360 nan 0.000 0.452 181 V N 1.246 120.919 119.914 -0.400 0.000 2.324 181 V HA -0.292 3.829 4.120 0.002 0.000 0.250 181 V C 2.132 178.096 176.094 -0.216 0.000 1.060 181 V CA 2.333 64.397 62.300 -0.393 0.000 1.042 181 V CB -0.587 30.880 31.823 -0.593 0.000 0.650 181 V HN 0.352 nan 8.190 nan 0.000 0.450 182 E N -0.398 119.696 120.200 -0.177 0.000 2.209 182 E HA -0.242 4.108 4.350 0.002 0.000 0.196 182 E C 2.222 178.771 176.600 -0.085 0.000 0.993 182 E CA 1.090 57.423 56.400 -0.112 0.000 0.819 182 E CB -0.090 29.557 29.700 -0.089 0.000 0.745 182 E HN 0.608 nan 8.360 nan 0.000 0.477 183 E N 1.035 121.183 120.200 -0.087 0.000 2.442 183 E HA -0.057 4.294 4.350 0.002 0.000 0.195 183 E C 0.288 176.857 176.600 -0.053 0.000 1.030 183 E CA -0.064 56.301 56.400 -0.060 0.000 0.869 183 E CB 0.176 29.846 29.700 -0.050 0.000 0.857 183 E HN 0.230 nan 8.360 nan 0.000 0.505 184 L N 2.438 123.619 121.223 -0.069 0.000 2.678 184 L HA -0.020 4.321 4.340 0.002 0.000 0.276 184 L C 1.624 178.472 176.870 -0.037 0.000 1.142 184 L CA -0.545 54.265 54.840 -0.050 0.000 0.961 184 L CB 0.614 42.635 42.059 -0.064 0.000 1.291 184 L HN -0.091 nan 8.230 nan 0.000 0.476 185 V N 2.116 122.016 119.914 -0.024 0.000 2.287 185 V HA -0.260 3.861 4.120 0.002 0.000 0.248 185 V C 2.223 178.309 176.094 -0.013 0.000 1.053 185 V CA 1.788 64.078 62.300 -0.017 0.000 1.027 185 V CB -0.377 31.440 31.823 -0.010 0.000 0.646 185 V HN 0.769 nan 8.190 nan 0.000 0.447 186 E N -0.918 119.278 120.200 -0.007 0.000 2.396 186 E HA -0.114 4.237 4.350 0.002 0.000 0.200 186 E C 0.882 177.476 176.600 -0.009 0.000 1.023 186 E CA 0.402 56.802 56.400 -0.000 0.000 0.857 186 E CB -0.271 29.437 29.700 0.013 0.000 0.775 186 E HN 0.716 nan 8.360 nan 0.000 0.525 187 c N 0.000 118.587 118.600 -0.021 0.000 2.653 187 c HA 0.000 4.571 4.570 0.002 0.000 0.325 187 c CA 0.000 56.310 56.329 -0.031 0.000 1.963 187 c CB 0.000 42.484 42.510 -0.043 0.000 2.134 187 c HN 0.000 nan 8.230 nan 0.000 0.568