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 1q40_1_A DATA FIRST_RESID 3 DATA SEQUENCE QDPTQQLEPF LKRFLASLDL LYTQXXSQPF PNVESYATQL GSNLKRSSAI DATA SEQUENCE IVNGQPIIPS PQEDCKLQFQ KKWLQTPLSS HQLTSYDGHL IPGTGTFVVH DATA SEQUENCE FSAKVRFDQS GRNRLGESAD LFQENXXXXX XXNQRPIWGS WFGVDVNLVV DATA SEQUENCE DENVXQDGEI INSXDYRFTY VPND 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 3 Q HA 0.000 nan 4.340 nan 0.000 0.214 3 Q C 0.000 176.035 176.000 0.059 0.000 1.003 3 Q CA 0.000 55.838 55.803 0.059 0.000 1.022 3 Q CB 0.000 28.792 28.738 0.090 0.000 1.108 4 D N -0.043 120.397 120.400 0.067 0.000 2.128 4 D HA 0.031 4.670 4.640 -0.001 0.000 0.213 4 D C -0.781 175.579 176.300 0.099 0.000 0.983 4 D CA 2.093 56.133 54.000 0.066 0.000 0.889 4 D CB -0.463 40.370 40.800 0.054 0.000 1.018 4 D HN 0.490 nan 8.370 nan 0.000 0.448 5 P HA 0.002 nan 4.420 nan 0.000 0.240 5 P C 0.995 178.455 177.300 0.267 0.000 1.190 5 P CA 1.185 64.436 63.100 0.253 0.000 0.781 5 P CB -0.064 31.825 31.700 0.314 0.000 0.931 6 T N -4.392 110.264 114.554 0.170 0.000 3.100 6 T HA 0.033 4.383 4.350 -0.001 0.000 0.253 6 T C 1.799 176.535 174.700 0.060 0.000 1.118 6 T CA 0.163 62.300 62.100 0.062 0.000 1.058 6 T CB -0.445 68.506 68.868 0.139 0.000 0.953 6 T HN 0.005 nan 8.240 nan 0.000 0.515 7 Q N 1.011 120.849 119.800 0.064 0.000 2.061 7 Q HA -0.118 4.221 4.340 -0.001 0.000 0.204 7 Q C 2.239 178.251 176.000 0.020 0.000 0.984 7 Q CA 1.321 57.161 55.803 0.061 0.000 0.846 7 Q CB -0.285 28.481 28.738 0.047 0.000 0.902 7 Q HN 0.512 nan 8.270 nan 0.000 0.421 8 Q N 0.533 120.324 119.800 -0.015 0.000 2.437 8 Q HA -0.006 4.334 4.340 -0.001 0.000 0.210 8 Q C 2.173 178.118 176.000 -0.090 0.000 0.972 8 Q CA 0.538 56.315 55.803 -0.043 0.000 0.903 8 Q CB -0.298 28.417 28.738 -0.038 0.000 0.967 8 Q HN 0.431 nan 8.270 nan 0.000 0.486 9 L N 0.144 121.269 121.223 -0.165 0.000 2.083 9 L HA -0.193 4.146 4.340 -0.001 0.000 0.209 9 L C 2.425 179.076 176.870 -0.365 0.000 1.083 9 L CA 1.290 55.980 54.840 -0.250 0.000 0.752 9 L CB -0.336 41.516 42.059 -0.346 0.000 0.899 9 L HN 0.278 nan 8.230 nan 0.000 0.433 10 E N 0.168 120.130 120.200 -0.396 0.000 2.031 10 E HA -0.191 4.159 4.350 -0.001 0.000 0.193 10 E C -0.533 175.916 176.600 -0.251 0.000 0.994 10 E CA 1.246 57.386 56.400 -0.433 0.000 0.800 10 E CB -0.531 29.088 29.700 -0.136 0.000 0.752 10 E HN 0.314 nan 8.360 nan 0.000 0.447 11 P HA -0.161 nan 4.420 nan 0.000 0.216 11 P C 1.278 178.533 177.300 -0.075 0.000 1.150 11 P CA 1.023 64.075 63.100 -0.080 0.000 0.837 11 P CB -0.270 31.413 31.700 -0.028 0.000 0.786 12 F N 0.634 120.470 119.950 -0.189 0.000 2.102 12 F HA -0.160 4.367 4.527 -0.000 0.000 0.298 12 F C 1.985 177.668 175.800 -0.194 0.000 1.105 12 F CA 1.452 59.346 58.000 -0.177 0.000 1.239 12 F CB -1.171 37.704 39.000 -0.208 0.000 0.991 12 F HN -0.270 nan 8.300 nan 0.000 0.474 13 L N 0.346 121.151 121.223 -0.697 0.000 2.046 13 L HA -0.215 4.124 4.340 -0.001 0.000 0.208 13 L C 2.539 179.084 176.870 -0.542 0.000 1.077 13 L CA 1.632 55.964 54.840 -0.847 0.000 0.747 13 L CB -0.726 40.821 42.059 -0.854 0.000 0.896 13 L HN 0.113 nan 8.230 nan 0.000 0.432 14 K N -0.326 119.852 120.400 -0.371 0.000 2.097 14 K HA -0.140 4.180 4.320 -0.001 0.000 0.206 14 K C 2.262 178.745 176.600 -0.195 0.000 1.049 14 K CA 1.046 57.191 56.287 -0.238 0.000 0.933 14 K CB -0.079 32.325 32.500 -0.160 0.000 0.717 14 K HN 0.282 nan 8.250 nan 0.000 0.442 15 R N -0.092 120.295 120.500 -0.188 0.000 2.075 15 R HA -0.100 4.240 4.340 -0.001 0.000 0.232 15 R C 2.245 178.465 176.300 -0.132 0.000 1.126 15 R CA 1.247 57.276 56.100 -0.119 0.000 0.963 15 R CB -0.373 29.895 30.300 -0.054 0.000 0.858 15 R HN 0.150 nan 8.270 nan 0.000 0.435 16 F N 1.838 121.540 119.950 -0.413 0.000 2.095 16 F HA -0.187 4.340 4.527 -0.000 0.000 0.298 16 F C 1.926 177.536 175.800 -0.317 0.000 1.104 16 F CA 1.475 59.230 58.000 -0.408 0.000 1.232 16 F CB -0.386 38.209 39.000 -0.674 0.000 0.987 16 F HN -0.096 nan 8.300 nan 0.000 0.475 17 L N -0.160 120.798 121.223 -0.441 0.000 2.046 17 L HA -0.195 4.145 4.340 -0.001 0.000 0.208 17 L C 2.778 179.477 176.870 -0.285 0.000 1.077 17 L CA 1.207 55.766 54.840 -0.470 0.000 0.747 17 L CB -1.275 40.608 42.059 -0.293 0.000 0.896 17 L HN 0.248 nan 8.230 nan 0.000 0.432 18 A N 0.087 122.801 122.820 -0.177 0.000 1.972 18 A HA -0.221 4.099 4.320 -0.001 0.000 0.219 18 A C 2.526 180.067 177.584 -0.072 0.000 1.169 18 A CA 1.930 53.920 52.037 -0.077 0.000 0.635 18 A CB -0.595 18.375 19.000 -0.051 0.000 0.810 18 A HN 0.546 nan 8.150 nan 0.000 0.446 19 S N -0.078 115.529 115.700 -0.155 0.000 2.402 19 S HA -0.045 4.425 4.470 -0.001 0.000 0.229 19 S C 1.829 176.339 174.600 -0.149 0.000 1.021 19 S CA 1.253 59.367 58.200 -0.142 0.000 0.974 19 S CB -0.655 62.456 63.200 -0.149 0.000 0.800 19 S HN 0.470 nan 8.310 nan 0.000 0.484 20 L N 1.017 122.083 121.223 -0.262 0.000 2.201 20 L HA 0.022 4.361 4.340 -0.001 0.000 0.212 20 L C 1.132 178.218 176.870 0.360 0.000 1.105 20 L CA 1.098 55.889 54.840 -0.081 0.000 0.775 20 L CB -0.452 41.362 42.059 -0.407 0.000 0.913 20 L HN 0.271 nan 8.230 nan 0.000 0.440 21 D N 0.031 120.559 120.400 0.214 0.000 2.388 21 D HA 0.127 4.767 4.640 -0.001 0.000 0.221 21 D C 0.329 176.775 176.300 0.243 0.000 1.133 21 D CA -0.166 53.998 54.000 0.273 0.000 0.831 21 D CB 0.241 41.163 40.800 0.204 0.000 0.962 21 D HN 0.002 nan 8.370 nan 0.000 0.502 22 L N 1.498 122.850 121.223 0.216 0.000 2.559 22 L HA 0.018 4.358 4.340 -0.001 0.000 0.274 22 L C -0.273 176.833 176.870 0.393 0.000 1.205 22 L CA -0.086 54.895 54.840 0.234 0.000 0.907 22 L CB 0.300 42.433 42.059 0.124 0.000 1.153 22 L HN -0.052 nan 8.230 nan 0.000 0.490 23 L N 6.521 127.924 121.223 0.300 0.000 2.319 23 L HA 0.230 4.569 4.340 -0.001 0.000 0.280 23 L C -0.803 176.233 176.870 0.277 0.000 1.099 23 L CA -0.006 54.990 54.840 0.261 0.000 0.828 23 L CB 0.530 42.688 42.059 0.165 0.000 1.150 23 L HN 0.587 nan 8.230 nan 0.000 0.442 24 Y N 4.629 124.960 120.300 0.052 0.000 2.465 24 Y HA 0.411 4.961 4.550 -0.001 0.000 0.331 24 Y C 0.247 176.130 175.900 -0.029 0.000 1.102 24 Y CA -0.009 58.033 58.100 -0.098 0.000 1.358 24 Y CB 0.423 38.579 38.460 -0.507 0.000 1.213 24 Y HN 0.782 nan 8.280 nan 0.000 0.525 25 T N 3.761 117.908 114.554 -0.678 0.000 2.924 25 T HA 0.640 4.990 4.350 -0.001 0.000 0.291 25 T C -0.803 173.457 174.700 -0.733 0.000 1.045 25 T CA -0.939 60.832 62.100 -0.549 0.000 1.015 25 T CB 2.406 71.141 68.868 -0.222 0.000 1.103 25 T HN 0.775 nan 8.240 nan 0.000 0.496 30 Q N 3.317 123.115 119.800 -0.003 0.000 2.391 30 Q HA 0.565 4.905 4.340 -0.001 0.000 0.279 30 Q C -2.555 173.428 176.000 -0.029 0.000 1.028 30 Q CA -1.877 53.931 55.803 0.009 0.000 0.836 30 Q CB 0.925 29.691 28.738 0.047 0.000 1.414 30 Q HN 0.339 nan 8.270 nan 0.000 0.397 31 P HA 0.035 nan 4.420 nan 0.000 0.216 31 P C -0.723 176.286 177.300 -0.485 0.000 1.153 31 P CA 1.116 64.067 63.100 -0.247 0.000 0.844 31 P CB 0.171 31.782 31.700 -0.148 0.000 0.787 32 F N -0.236 119.718 119.950 0.006 0.000 2.532 32 F HA 0.420 4.947 4.527 -0.000 0.000 0.321 32 F C -2.106 173.703 175.800 0.015 0.000 1.089 32 F CA -2.814 55.183 58.000 -0.004 0.000 0.926 32 F CB 1.080 40.074 39.000 -0.012 0.000 1.168 32 F HN -0.246 nan 8.300 nan 0.000 0.459 33 P HA 0.087 nan 4.420 nan 0.000 0.272 33 P C -1.153 176.213 177.300 0.110 0.000 1.223 33 P CA -0.367 62.790 63.100 0.096 0.000 0.784 33 P CB 0.595 32.175 31.700 -0.199 0.000 0.923 34 N N 0.539 119.366 118.700 0.212 0.000 2.739 34 N HA 0.099 4.838 4.740 -0.001 0.000 0.266 34 N C 1.261 176.869 175.510 0.163 0.000 1.168 34 N CA -0.418 52.749 53.050 0.195 0.000 1.055 34 N CB 0.025 38.657 38.487 0.242 0.000 1.393 34 N HN 0.103 nan 8.380 nan 0.000 0.514 35 V N 1.129 121.086 119.914 0.071 0.000 2.307 35 V HA -0.254 3.866 4.120 -0.001 0.000 0.245 35 V C 2.294 178.470 176.094 0.136 0.000 1.045 35 V CA 1.697 64.030 62.300 0.055 0.000 1.024 35 V CB -0.380 31.450 31.823 0.012 0.000 0.651 35 V HN 0.685 nan 8.190 nan 0.000 0.449 36 E N 0.972 121.235 120.200 0.105 0.000 2.072 36 E HA -0.210 4.139 4.350 -0.001 0.000 0.191 36 E C 2.289 178.959 176.600 0.116 0.000 0.985 36 E CA 1.585 58.042 56.400 0.094 0.000 0.801 36 E CB -0.175 29.564 29.700 0.064 0.000 0.750 36 E HN 0.719 nan 8.360 nan 0.000 0.452 37 S N -0.479 115.308 115.700 0.144 0.000 2.402 37 S HA -0.213 4.257 4.470 -0.001 0.000 0.229 37 S C 2.013 176.727 174.600 0.190 0.000 1.021 37 S CA 0.982 59.269 58.200 0.146 0.000 0.974 37 S CB -0.643 62.645 63.200 0.146 0.000 0.800 37 S HN 0.530 nan 8.310 nan 0.000 0.484 38 Y N 2.576 122.961 120.300 0.141 0.000 2.153 38 Y HA 0.200 4.750 4.550 -0.000 0.000 0.289 38 Y C 2.629 178.599 175.900 0.116 0.000 1.127 38 Y CA 0.966 59.166 58.100 0.166 0.000 1.131 38 Y CB -0.948 37.644 38.460 0.220 0.000 0.995 38 Y HN 0.303 nan 8.280 nan 0.000 0.505 39 A N -0.559 122.297 122.820 0.059 0.000 1.968 39 A HA -0.126 4.194 4.320 -0.001 0.000 0.217 39 A C 2.156 179.717 177.584 -0.037 0.000 1.169 39 A CA 1.975 53.995 52.037 -0.029 0.000 0.638 39 A CB -1.438 17.613 19.000 0.085 0.000 0.812 39 A HN 0.602 nan 8.150 nan 0.000 0.446 40 T N -2.416 112.140 114.554 0.004 0.000 3.035 40 T HA -0.076 4.274 4.350 -0.001 0.000 0.268 40 T C 1.557 176.256 174.700 -0.002 0.000 1.109 40 T CA 1.245 63.356 62.100 0.018 0.000 1.119 40 T CB -0.273 68.617 68.868 0.038 0.000 0.900 40 T HN 0.611 nan 8.240 nan 0.000 0.503 41 Q N 0.382 120.152 119.800 -0.050 0.000 2.432 41 Q HA 0.281 4.620 4.340 -0.001 0.000 0.205 41 Q C 0.206 176.152 176.000 -0.089 0.000 0.945 41 Q CA 0.100 55.867 55.803 -0.060 0.000 0.924 41 Q CB -0.147 28.548 28.738 -0.071 0.000 1.016 41 Q HN 0.544 nan 8.270 nan 0.000 0.503 42 L N 1.051 122.203 121.223 -0.118 0.000 2.418 42 L HA 0.172 4.512 4.340 -0.001 0.000 0.274 42 L C 0.981 177.841 176.870 -0.017 0.000 1.135 42 L CA 0.044 54.830 54.840 -0.090 0.000 0.870 42 L CB 0.241 42.283 42.059 -0.028 0.000 1.154 42 L HN 0.288 nan 8.230 nan 0.000 0.462 43 G N 2.284 111.015 108.800 -0.114 0.000 2.356 43 G HA2 -0.330 3.630 3.960 -0.001 0.000 0.296 43 G HA3 -0.330 3.630 3.960 -0.001 0.000 0.296 43 G C 0.979 175.958 174.900 0.132 0.000 1.022 43 G CA 0.635 45.715 45.100 -0.034 0.000 0.961 43 G HN 0.860 nan 8.290 nan 0.000 0.510 44 S N -1.216 114.536 115.700 0.087 0.000 2.507 44 S HA -0.084 4.386 4.470 -0.001 0.000 0.235 44 S C 1.640 176.307 174.600 0.112 0.000 0.988 44 S CA 1.263 59.514 58.200 0.086 0.000 0.944 44 S CB -0.169 63.062 63.200 0.051 0.000 0.762 44 S HN 0.630 nan 8.310 nan 0.000 0.526 45 N N 0.885 119.695 118.700 0.182 0.000 2.550 45 N HA 0.220 4.960 4.740 -0.001 0.000 0.186 45 N C -0.076 175.478 175.510 0.073 0.000 1.110 45 N CA 0.093 53.236 53.050 0.155 0.000 0.912 45 N CB -0.323 38.314 38.487 0.251 0.000 0.968 45 N HN 0.411 nan 8.380 nan 0.000 0.448 46 L N 1.370 122.638 121.223 0.075 0.000 2.456 46 L HA 0.065 4.404 4.340 -0.001 0.000 0.272 46 L C 0.597 177.471 176.870 0.007 0.000 1.189 46 L CA 0.164 55.006 54.840 0.003 0.000 0.846 46 L CB 0.532 42.581 42.059 -0.016 0.000 1.111 46 L HN 0.063 nan 8.230 nan 0.000 0.475 47 K N 2.284 122.675 120.400 -0.015 0.000 2.154 47 K HA 0.199 4.518 4.320 -0.001 0.000 0.264 47 K C 0.993 177.595 176.600 0.002 0.000 1.008 47 K CA -0.728 55.556 56.287 -0.006 0.000 0.937 47 K CB 1.021 33.511 32.500 -0.017 0.000 1.002 47 K HN 0.462 nan 8.250 nan 0.000 0.469 48 R N 0.376 120.883 120.500 0.011 0.000 2.103 48 R HA -0.125 4.214 4.340 -0.001 0.000 0.242 48 R C 1.351 177.660 176.300 0.015 0.000 1.142 48 R CA 1.856 57.967 56.100 0.019 0.000 0.960 48 R CB -0.280 30.031 30.300 0.018 0.000 0.858 48 R HN 0.653 nan 8.270 nan 0.000 0.439 49 S N 0.161 115.865 115.700 0.006 0.000 2.526 49 S HA 0.120 4.590 4.470 -0.001 0.000 0.245 49 S C 0.152 174.748 174.600 -0.006 0.000 1.103 49 S CA -0.734 57.468 58.200 0.004 0.000 1.095 49 S CB 0.231 63.433 63.200 0.003 0.000 0.826 49 S HN 0.168 nan 8.310 nan 0.000 0.468 50 S N 1.307 116.998 115.700 -0.014 0.000 2.576 50 S HA 0.660 5.130 4.470 -0.001 0.000 0.276 50 S C 0.411 174.994 174.600 -0.030 0.000 1.339 50 S CA -0.450 57.732 58.200 -0.031 0.000 1.039 50 S CB 0.812 63.980 63.200 -0.053 0.000 0.902 50 S HN 0.820 nan 8.310 nan 0.000 0.516 51 A N 3.071 125.873 122.820 -0.031 0.000 2.404 51 A HA 0.587 4.907 4.320 -0.001 0.000 0.273 51 A C -0.036 177.523 177.584 -0.042 0.000 1.144 51 A CA -0.623 51.399 52.037 -0.026 0.000 0.806 51 A CB -0.547 18.441 19.000 -0.020 0.000 1.080 51 A HN 0.843 nan 8.150 nan 0.000 0.509 52 I N 3.306 123.856 120.570 -0.033 0.000 2.466 52 I HA 0.406 4.576 4.170 -0.001 0.000 0.289 52 I C -0.820 175.296 176.117 -0.003 0.000 1.026 52 I CA -0.227 61.042 61.300 -0.052 0.000 1.078 52 I CB 1.865 39.812 38.000 -0.088 0.000 1.249 52 I HN 0.487 nan 8.210 nan 0.000 0.429 53 I N 6.565 127.137 120.570 0.004 0.000 2.466 53 I HA 0.455 4.624 4.170 -0.001 0.000 0.289 53 I C -0.802 175.354 176.117 0.064 0.000 1.026 53 I CA -0.881 60.439 61.300 0.033 0.000 1.078 53 I CB 2.242 40.255 38.000 0.020 0.000 1.249 53 I HN 0.149 nan 8.210 nan 0.000 0.429 54 V N 5.741 125.704 119.914 0.081 0.000 2.444 54 V HA 0.324 4.444 4.120 -0.001 0.000 0.294 54 V C 0.075 176.211 176.094 0.069 0.000 1.022 54 V CA -0.821 61.539 62.300 0.100 0.000 0.850 54 V CB 1.397 33.279 31.823 0.099 0.000 0.992 54 V HN 0.860 nan 8.190 nan 0.000 0.426 55 N N 4.102 122.843 118.700 0.067 0.000 2.707 55 N HA -0.236 4.503 4.740 -0.001 0.000 0.253 55 N C 1.222 176.768 175.510 0.061 0.000 0.998 55 N CA 1.568 54.654 53.050 0.060 0.000 0.751 55 N CB -0.995 37.526 38.487 0.056 0.000 0.920 55 N HN 1.548 nan 8.380 nan 0.000 0.539 56 G N -1.383 107.449 108.800 0.052 0.000 2.176 56 G HA2 -0.333 3.627 3.960 -0.001 0.000 0.253 56 G HA3 -0.333 3.627 3.960 -0.001 0.000 0.253 56 G C -0.144 174.779 174.900 0.039 0.000 0.979 56 G CA 0.415 45.540 45.100 0.042 0.000 0.641 56 G HN 0.528 nan 8.290 nan 0.000 0.530 57 Q N 1.458 121.285 119.800 0.044 0.000 2.372 57 Q HA 0.474 4.814 4.340 -0.001 0.000 0.259 57 Q C -2.364 173.663 176.000 0.045 0.000 0.993 57 Q CA -1.896 53.932 55.803 0.042 0.000 0.854 57 Q CB 2.529 31.294 28.738 0.045 0.000 1.231 57 Q HN 0.304 nan 8.270 nan 0.000 0.462 58 P HA 0.120 nan 4.420 nan 0.000 0.275 58 P C -0.542 176.785 177.300 0.045 0.000 1.228 58 P CA -0.166 62.955 63.100 0.036 0.000 0.786 58 P CB 1.088 32.803 31.700 0.025 0.000 0.927 59 I N 3.086 123.688 120.570 0.053 0.000 2.396 59 I HA 0.141 4.311 4.170 -0.001 0.000 0.289 59 I C 0.588 176.732 176.117 0.044 0.000 1.056 59 I CA -0.413 60.925 61.300 0.062 0.000 1.365 59 I CB 0.310 38.366 38.000 0.093 0.000 1.407 59 I HN 0.077 nan 8.210 nan 0.000 0.509 60 I N 9.101 129.695 120.570 0.040 0.000 2.315 60 I HA 0.290 4.460 4.170 -0.001 0.000 0.291 60 I C -2.059 174.077 176.117 0.031 0.000 1.006 60 I CA -2.657 58.661 61.300 0.030 0.000 1.265 60 I CB 0.687 38.702 38.000 0.025 0.000 1.387 60 I HN 0.249 nan 8.210 nan 0.000 0.475 61 P HA 0.149 nan 4.420 nan 0.000 0.276 61 P C -0.281 177.031 177.300 0.021 0.000 1.235 61 P CA -0.125 62.990 63.100 0.026 0.000 0.772 61 P CB 0.785 32.498 31.700 0.022 0.000 0.871 62 S N 3.488 119.201 115.700 0.022 0.000 2.690 62 S HA 0.490 4.960 4.470 -0.001 0.000 0.291 62 S C -1.480 173.129 174.600 0.016 0.000 1.138 62 S CA -1.364 56.847 58.200 0.017 0.000 1.013 62 S CB 0.707 63.917 63.200 0.017 0.000 1.053 62 S HN 0.282 nan 8.310 nan 0.000 0.539 63 P HA -0.111 nan 4.420 nan 0.000 0.219 63 P C 0.917 178.224 177.300 0.012 0.000 1.146 63 P CA 1.168 64.275 63.100 0.012 0.000 0.808 63 P CB 0.059 31.765 31.700 0.009 0.000 0.779 64 Q N 0.020 119.828 119.800 0.013 0.000 2.212 64 Q HA 0.069 4.409 4.340 -0.001 0.000 0.199 64 Q C 0.558 176.568 176.000 0.017 0.000 0.950 64 Q CA 0.961 56.772 55.803 0.013 0.000 0.863 64 Q CB 0.207 28.952 28.738 0.011 0.000 0.944 64 Q HN 0.484 nan 8.270 nan 0.000 0.465 65 E N 1.651 121.863 120.200 0.020 0.000 2.260 65 E HA 0.153 4.503 4.350 -0.001 0.000 0.266 65 E C -1.330 175.289 176.600 0.031 0.000 0.887 65 E CA -0.501 55.915 56.400 0.027 0.000 0.777 65 E CB 1.425 31.142 29.700 0.029 0.000 1.205 65 E HN 0.130 nan 8.360 nan 0.000 0.414 66 D N 0.469 120.889 120.400 0.033 0.000 2.384 66 D HA 0.020 4.660 4.640 -0.001 0.000 0.244 66 D C 0.746 177.075 176.300 0.049 0.000 1.251 66 D CA -0.437 53.584 54.000 0.035 0.000 0.961 66 D CB 0.615 41.434 40.800 0.030 0.000 1.116 66 D HN 0.302 nan 8.370 nan 0.000 0.484 67 C N -0.676 118.653 119.300 0.047 0.000 2.429 67 C HA -0.102 4.357 4.460 -0.001 0.000 0.277 67 C C 2.399 177.448 174.990 0.099 0.000 1.262 67 C CA 1.009 60.064 59.018 0.063 0.000 1.733 67 C CB -1.132 26.631 27.740 0.038 0.000 2.010 67 C HN 0.810 nan 8.230 nan 0.000 0.483 68 K N 0.533 120.983 120.400 0.083 0.000 2.057 68 K HA -0.174 4.145 4.320 -0.001 0.000 0.207 68 K C 1.988 178.684 176.600 0.160 0.000 1.049 68 K CA 1.297 57.655 56.287 0.118 0.000 0.931 68 K CB -0.341 32.204 32.500 0.075 0.000 0.714 68 K HN 0.337 nan 8.250 nan 0.000 0.440 69 L N 1.777 123.063 121.223 0.106 0.000 2.017 69 L HA -0.176 4.164 4.340 -0.001 0.000 0.208 69 L C 2.234 179.158 176.870 0.091 0.000 1.073 69 L CA 1.704 56.597 54.840 0.087 0.000 0.745 69 L CB -0.550 41.544 42.059 0.058 0.000 0.894 69 L HN 0.285 nan 8.230 nan 0.000 0.432 70 Q N -1.481 118.377 119.800 0.096 0.000 2.061 70 Q HA -0.266 4.073 4.340 -0.001 0.000 0.204 70 Q C 2.218 178.285 176.000 0.112 0.000 0.984 70 Q CA 2.198 58.054 55.803 0.088 0.000 0.846 70 Q CB -0.429 28.360 28.738 0.086 0.000 0.902 70 Q HN 0.571 nan 8.270 nan 0.000 0.421 71 F N 1.582 121.555 119.950 0.037 0.000 2.095 71 F HA -0.257 4.270 4.527 -0.000 0.000 0.298 71 F C 2.134 177.988 175.800 0.091 0.000 1.104 71 F CA 1.774 59.803 58.000 0.049 0.000 1.232 71 F CB -0.123 38.884 39.000 0.011 0.000 0.987 71 F HN 0.043 nan 8.300 nan 0.000 0.475 72 Q N 0.063 119.878 119.800 0.024 0.000 2.124 72 Q HA -0.196 4.143 4.340 -0.001 0.000 0.202 72 Q C 2.129 178.095 176.000 -0.057 0.000 0.977 72 Q CA 1.750 57.527 55.803 -0.043 0.000 0.850 72 Q CB -0.164 28.619 28.738 0.075 0.000 0.901 72 Q HN 0.462 nan 8.270 nan 0.000 0.429 73 K N 0.108 120.490 120.400 -0.029 0.000 2.155 73 K HA -0.052 4.267 4.320 -0.001 0.000 0.203 73 K C 1.941 178.507 176.600 -0.057 0.000 1.052 73 K CA 0.626 56.899 56.287 -0.022 0.000 0.948 73 K CB 0.203 32.703 32.500 -0.001 0.000 0.728 73 K HN -0.016 nan 8.250 nan 0.000 0.448 74 K N 0.300 120.645 120.400 -0.092 0.000 2.076 74 K HA -0.110 4.209 4.320 -0.001 0.000 0.204 74 K C 1.762 178.265 176.600 -0.161 0.000 1.051 74 K CA 0.782 57.004 56.287 -0.108 0.000 0.949 74 K CB -0.226 32.229 32.500 -0.076 0.000 0.726 74 K HN 0.374 nan 8.250 nan 0.000 0.443 75 W N 1.875 122.881 121.300 -0.490 0.000 2.363 75 W HA -0.197 4.463 4.660 -0.000 0.000 0.296 75 W C 1.734 178.133 176.519 -0.200 0.000 1.212 75 W CA 0.740 57.804 57.345 -0.469 0.000 1.260 75 W CB -0.132 28.825 29.460 -0.839 0.000 1.131 75 W HN 0.001 nan 8.180 nan 0.000 0.530 76 L N 1.760 122.941 121.223 -0.070 0.000 2.129 76 L HA -0.259 4.081 4.340 -0.001 0.000 0.212 76 L C 2.232 179.045 176.870 -0.095 0.000 1.087 76 L CA 1.985 56.817 54.840 -0.012 0.000 0.757 76 L CB -0.788 41.295 42.059 0.040 0.000 0.896 76 L HN -0.057 nan 8.230 nan 0.000 0.434 77 Q N -0.275 119.434 119.800 -0.152 0.000 2.425 77 Q HA 0.092 4.432 4.340 -0.001 0.000 0.204 77 Q C 0.782 176.652 176.000 -0.217 0.000 0.933 77 Q CA 0.723 56.435 55.803 -0.152 0.000 0.939 77 Q CB -0.616 28.049 28.738 -0.121 0.000 1.044 77 Q HN 0.699 nan 8.270 nan 0.000 0.513 78 T N 0.138 114.484 114.554 -0.347 0.000 2.899 78 T HA 0.317 4.667 4.350 -0.001 0.000 0.295 78 T C -2.371 172.173 174.700 -0.259 0.000 1.033 78 T CA -1.626 60.229 62.100 -0.408 0.000 1.084 78 T CB 1.123 69.558 68.868 -0.721 0.000 0.979 78 T HN -0.098 nan 8.240 nan 0.000 0.532 79 P HA 0.159 nan 4.420 nan 0.000 0.272 79 P C 0.082 177.437 177.300 0.091 0.000 1.230 79 P CA -0.823 62.255 63.100 -0.037 0.000 0.788 79 P CB 0.301 31.996 31.700 -0.008 0.000 0.949 80 L N 1.705 122.991 121.223 0.105 0.000 2.559 80 L HA 0.034 4.373 4.340 -0.001 0.000 0.282 80 L C 0.394 177.477 176.870 0.355 0.000 1.232 80 L CA 1.071 56.035 54.840 0.206 0.000 0.885 80 L CB -0.412 41.748 42.059 0.167 0.000 1.131 80 L HN 0.518 nan 8.230 nan 0.000 0.498 81 S N 2.681 118.554 115.700 0.289 0.000 2.621 81 S HA 0.753 5.223 4.470 -0.001 0.000 0.302 81 S C -0.283 174.325 174.600 0.013 0.000 1.093 81 S CA -0.644 57.573 58.200 0.029 0.000 1.017 81 S CB 1.696 64.942 63.200 0.077 0.000 1.077 81 S HN 0.754 nan 8.310 nan 0.000 0.517 82 S N 0.735 116.215 115.700 -0.367 0.000 2.789 82 S HA 0.439 4.909 4.470 -0.001 0.000 0.286 82 S C -1.674 172.803 174.600 -0.204 0.000 1.153 82 S CA -0.587 57.383 58.200 -0.383 0.000 1.084 82 S CB -0.003 62.566 63.200 -1.050 0.000 1.036 82 S HN 0.777 nan 8.310 nan 0.000 0.484 83 H N 2.268 121.325 119.070 -0.022 0.000 2.467 83 H HA 0.488 5.043 4.556 -0.001 0.000 0.331 83 H C -0.001 175.348 175.328 0.036 0.000 1.120 83 H CA -0.309 55.781 56.048 0.071 0.000 1.270 83 H CB 1.173 30.993 29.762 0.097 0.000 1.466 83 H HN 0.538 nan 8.280 nan 0.000 0.504 84 Q N 3.110 122.981 119.800 0.120 0.000 2.327 84 Q HA 0.259 4.599 4.340 -0.001 0.000 0.270 84 Q C -1.233 174.768 176.000 0.002 0.000 1.022 84 Q CA -1.256 54.541 55.803 -0.011 0.000 0.773 84 Q CB 1.300 29.920 28.738 -0.196 0.000 1.251 84 Q HN 0.499 nan 8.270 nan 0.000 0.457 85 L N 4.498 125.726 121.223 0.009 0.000 2.477 85 L HA 0.117 4.456 4.340 -0.001 0.000 0.272 85 L C 0.795 177.673 176.870 0.013 0.000 1.157 85 L CA 1.249 56.103 54.840 0.024 0.000 0.889 85 L CB 0.916 42.937 42.059 -0.063 0.000 1.158 85 L HN 0.864 nan 8.230 nan 0.000 0.473 86 T N -0.248 114.335 114.554 0.048 0.000 2.969 86 T HA 0.302 4.651 4.350 -0.001 0.000 0.250 86 T C 0.651 175.371 174.700 0.033 0.000 1.021 86 T CA 0.376 62.477 62.100 0.003 0.000 1.003 86 T CB 0.041 68.880 68.868 -0.049 0.000 1.040 86 T HN 0.532 nan 8.240 nan 0.000 0.492 87 S N 0.161 115.922 115.700 0.101 0.000 2.537 87 S HA 0.639 5.108 4.470 -0.001 0.000 0.271 87 S C -2.151 172.583 174.600 0.224 0.000 1.148 87 S CA -0.991 57.259 58.200 0.082 0.000 0.868 87 S CB 1.432 64.632 63.200 0.001 0.000 1.115 87 S HN 0.621 nan 8.310 nan 0.000 0.461 88 Y N 1.034 121.348 120.300 0.024 0.000 2.609 88 Y HA 0.861 5.410 4.550 -0.001 0.000 0.336 88 Y C -1.493 174.408 175.900 0.002 0.000 1.129 88 Y CA -0.804 57.329 58.100 0.056 0.000 1.040 88 Y CB 1.425 39.914 38.460 0.049 0.000 1.310 88 Y HN 0.580 nan 8.280 nan 0.000 0.460 89 D N 0.135 120.552 120.400 0.028 0.000 2.602 89 D HA 0.690 5.329 4.640 -0.001 0.000 0.236 89 D C -1.271 175.081 176.300 0.087 0.000 1.209 89 D CA -0.136 53.813 54.000 -0.086 0.000 0.831 89 D CB 2.530 43.253 40.800 -0.129 0.000 1.478 89 D HN 1.163 nan 8.370 nan 0.000 0.438 90 G N 0.492 109.328 108.800 0.061 0.000 2.746 90 G HA2 0.551 4.511 3.960 -0.001 0.000 0.297 90 G HA3 0.551 4.511 3.960 -0.001 0.000 0.297 90 G C -1.694 173.375 174.900 0.281 0.000 1.426 90 G CA -0.568 44.617 45.100 0.141 0.000 0.989 90 G HN 0.486 nan 8.290 nan 0.000 0.520 91 H N 0.662 119.918 119.070 0.309 0.000 2.547 91 H HA 0.371 4.927 4.556 -0.001 0.000 0.342 91 H C -0.739 174.691 175.328 0.169 0.000 1.048 91 H CA -0.867 55.310 56.048 0.215 0.000 1.204 91 H CB 2.794 32.625 29.762 0.116 0.000 1.493 91 H HN 0.397 nan 8.280 nan 0.000 0.511 92 L N 5.149 126.421 121.223 0.083 0.000 2.315 92 L HA 0.246 4.586 4.340 -0.001 0.000 0.283 92 L C -0.751 176.024 176.870 -0.158 0.000 1.089 92 L CA 0.086 54.700 54.840 -0.376 0.000 0.833 92 L CB -0.160 41.547 42.059 -0.586 0.000 1.170 92 L HN 0.546 nan 8.230 nan 0.000 0.442 93 I N 8.148 128.637 120.570 -0.135 0.000 2.325 93 I HA 0.284 4.453 4.170 -0.001 0.000 0.291 93 I C -1.857 174.204 176.117 -0.095 0.000 1.019 93 I CA -1.932 59.327 61.300 -0.070 0.000 1.302 93 I CB 0.919 38.905 38.000 -0.023 0.000 1.401 93 I HN 0.511 nan 8.210 nan 0.000 0.485 94 P HA 0.071 nan 4.420 nan 0.000 0.268 94 P C 0.780 178.044 177.300 -0.061 0.000 1.205 94 P CA 0.339 63.394 63.100 -0.074 0.000 0.771 94 P CB 0.665 32.330 31.700 -0.059 0.000 0.858 95 G N 2.000 110.763 108.800 -0.061 0.000 2.153 95 G HA2 -0.285 3.675 3.960 -0.001 0.000 0.252 95 G HA3 -0.285 3.675 3.960 -0.001 0.000 0.252 95 G C 0.664 175.535 174.900 -0.048 0.000 0.994 95 G CA 0.805 45.876 45.100 -0.049 0.000 0.698 95 G HN 0.739 nan 8.290 nan 0.000 0.521 96 T N -4.007 110.510 114.554 -0.062 0.000 2.955 96 T HA 0.452 4.802 4.350 -0.001 0.000 0.251 96 T C 2.321 176.982 174.700 -0.065 0.000 1.002 96 T CA 1.488 63.554 62.100 -0.056 0.000 0.970 96 T CB 0.439 69.275 68.868 -0.052 0.000 1.091 96 T HN 2.066 nan 8.240 nan 0.000 0.495 97 G N 2.126 110.873 108.800 -0.088 0.000 2.203 97 G HA2 -0.199 3.760 3.960 -0.001 0.000 0.263 97 G HA3 -0.199 3.760 3.960 -0.001 0.000 0.263 97 G C 0.188 175.025 174.900 -0.104 0.000 1.012 97 G CA 0.791 45.834 45.100 -0.095 0.000 0.749 97 G HN 1.389 nan 8.290 nan 0.000 0.512 98 T N -2.808 111.669 114.554 -0.127 0.000 2.903 98 T HA 0.710 5.060 4.350 -0.001 0.000 0.299 98 T C -0.510 174.101 174.700 -0.147 0.000 1.093 98 T CA -1.043 61.004 62.100 -0.088 0.000 1.002 98 T CB 2.141 70.991 68.868 -0.029 0.000 1.127 98 T HN 0.293 nan 8.240 nan 0.000 0.488 99 F N 1.022 120.954 119.950 -0.030 0.000 2.385 99 F HA 0.586 5.113 4.527 -0.001 0.000 0.336 99 F C 0.281 176.087 175.800 0.010 0.000 1.100 99 F CA -0.717 57.285 58.000 0.002 0.000 1.116 99 F CB 1.645 40.638 39.000 -0.012 0.000 1.166 99 F HN 0.377 nan 8.300 nan 0.000 0.511 100 V N 4.323 124.389 119.914 0.254 0.000 2.407 100 V HA 0.423 4.542 4.120 -0.001 0.000 0.278 100 V C -0.518 175.685 176.094 0.182 0.000 1.037 100 V CA -0.619 61.780 62.300 0.165 0.000 0.900 100 V CB 1.445 33.335 31.823 0.112 0.000 0.983 100 V HN 0.457 nan 8.190 nan 0.000 0.459 101 V N 4.898 124.906 119.914 0.157 0.000 2.443 101 V HA 0.384 4.504 4.120 -0.001 0.000 0.293 101 V C -0.456 175.781 176.094 0.239 0.000 1.021 101 V CA -0.656 61.763 62.300 0.198 0.000 0.848 101 V CB 1.451 33.394 31.823 0.201 0.000 0.998 101 V HN 0.943 nan 8.190 nan 0.000 0.424 102 H N 5.911 125.050 119.070 0.115 0.000 2.595 102 H HA 0.666 5.221 4.556 -0.001 0.000 0.313 102 H C -1.137 174.292 175.328 0.169 0.000 1.023 102 H CA -0.770 55.313 56.048 0.059 0.000 1.218 102 H CB 0.968 30.721 29.762 -0.015 0.000 1.403 102 H HN 0.650 nan 8.280 nan 0.000 0.477 103 F N 2.666 122.794 119.950 0.297 0.000 2.603 103 F HA 0.653 5.180 4.527 -0.001 0.000 0.317 103 F C -1.241 174.644 175.800 0.143 0.000 1.066 103 F CA -0.988 57.116 58.000 0.173 0.000 0.941 103 F CB 1.552 40.637 39.000 0.142 0.000 1.291 103 F HN 0.356 nan 8.300 nan 0.000 0.472 104 S N 1.496 117.362 115.700 0.277 0.000 2.600 104 S HA 0.998 5.468 4.470 -0.001 0.000 0.300 104 S C -0.941 173.817 174.600 0.263 0.000 1.087 104 S CA -0.281 58.002 58.200 0.139 0.000 0.965 104 S CB 1.569 64.805 63.200 0.059 0.000 1.089 104 S HN 1.740 nan 8.310 nan 0.000 0.496 105 A N 1.223 124.150 122.820 0.179 0.000 2.609 105 A HA 0.794 5.113 4.320 -0.001 0.000 0.291 105 A C -1.292 176.354 177.584 0.102 0.000 1.096 105 A CA -1.167 50.984 52.037 0.189 0.000 0.684 105 A CB 1.313 20.536 19.000 0.372 0.000 1.282 105 A HN 1.033 nan 8.150 nan 0.000 0.412 106 K N 0.104 120.501 120.400 -0.005 0.000 2.156 106 K HA 0.829 5.149 4.320 -0.001 0.000 0.254 106 K C -1.201 175.500 176.600 0.169 0.000 0.950 106 K CA -0.771 55.516 56.287 -0.001 0.000 0.849 106 K CB 2.260 34.497 32.500 -0.439 0.000 1.100 106 K HN 0.736 nan 8.250 nan 0.000 0.434 107 V N 2.524 122.638 119.914 0.334 0.000 2.760 107 V HA 0.574 4.693 4.120 -0.001 0.000 0.309 107 V C -1.433 174.654 176.094 -0.012 0.000 1.077 107 V CA -0.676 61.625 62.300 0.002 0.000 0.910 107 V CB 1.868 33.407 31.823 -0.473 0.000 1.008 107 V HN 1.007 nan 8.190 nan 0.000 0.424 108 R N 4.241 124.495 120.500 -0.410 0.000 2.867 108 R HA 0.763 5.103 4.340 -0.001 0.000 0.268 108 R C -1.980 173.993 176.300 -0.545 0.000 1.014 108 R CA -0.670 55.171 56.100 -0.431 0.000 0.946 108 R CB 2.012 31.939 30.300 -0.621 0.000 1.208 108 R HN 0.442 nan 8.270 nan 0.000 0.477 109 F N -0.327 119.695 119.950 0.120 0.000 2.563 109 F HA 0.236 4.763 4.527 -0.001 0.000 0.316 109 F C -0.214 175.722 175.800 0.226 0.000 1.076 109 F CA -0.941 57.162 58.000 0.171 0.000 0.921 109 F CB 1.952 40.911 39.000 -0.068 0.000 1.209 109 F HN 0.577 nan 8.300 nan 0.000 0.462 110 D N 1.705 122.260 120.400 0.259 0.000 2.401 110 D HA 0.052 4.692 4.640 -0.001 0.000 0.254 110 D C 0.268 176.540 176.300 -0.047 0.000 1.192 110 D CA 0.292 54.209 54.000 -0.139 0.000 0.885 110 D CB 0.921 41.566 40.800 -0.257 0.000 1.147 110 D HN 0.377 nan 8.370 nan 0.000 0.478 111 Q N 2.096 121.849 119.800 -0.079 0.000 2.246 111 Q HA 0.008 4.348 4.340 -0.001 0.000 0.202 111 Q C 1.481 177.433 176.000 -0.080 0.000 0.883 111 Q CA 0.037 55.812 55.803 -0.047 0.000 0.952 111 Q CB 0.281 29.006 28.738 -0.021 0.000 1.078 111 Q HN 0.605 nan 8.270 nan 0.000 0.493 112 S N -0.759 114.868 115.700 -0.122 0.000 2.453 112 S HA 0.034 4.503 4.470 -0.001 0.000 0.231 112 S C 1.587 176.134 174.600 -0.088 0.000 1.005 112 S CA 1.051 59.181 58.200 -0.116 0.000 0.949 112 S CB 0.054 63.163 63.200 -0.151 0.000 0.774 112 S HN 0.478 nan 8.310 nan 0.000 0.510 113 G N 0.875 109.626 108.800 -0.082 0.000 2.213 113 G HA2 -0.238 3.722 3.960 -0.001 0.000 0.236 113 G HA3 -0.238 3.722 3.960 -0.001 0.000 0.236 113 G C 0.173 175.026 174.900 -0.078 0.000 0.991 113 G CA -0.104 44.954 45.100 -0.071 0.000 0.629 113 G HN 0.613 nan 8.290 nan 0.000 0.517 114 R N 1.308 121.755 120.500 -0.089 0.000 2.539 114 R HA 0.459 4.799 4.340 -0.001 0.000 0.275 114 R C 0.868 177.112 176.300 -0.093 0.000 1.077 114 R CA 0.038 56.083 56.100 -0.092 0.000 1.097 114 R CB 0.438 30.680 30.300 -0.096 0.000 1.018 114 R HN 0.586 nan 8.270 nan 0.000 0.483 115 N N 1.118 119.759 118.700 -0.098 0.000 2.366 115 N HA 0.038 4.778 4.740 -0.001 0.000 0.277 115 N C 0.376 175.818 175.510 -0.114 0.000 1.275 115 N CA -0.311 52.676 53.050 -0.105 0.000 0.964 115 N CB 0.435 38.855 38.487 -0.111 0.000 1.167 115 N HN 0.373 nan 8.380 nan 0.000 0.568 116 R N -1.192 119.234 120.500 -0.122 0.000 2.193 116 R HA 0.141 4.481 4.340 -0.001 0.000 0.229 116 R C 1.046 177.162 176.300 -0.307 0.000 1.110 116 R CA 0.886 56.902 56.100 -0.140 0.000 0.988 116 R CB -0.486 29.785 30.300 -0.048 0.000 0.871 116 R HN 0.514 nan 8.270 nan 0.000 0.458 117 L N -0.804 120.204 121.223 -0.357 0.000 2.611 117 L HA 0.265 4.604 4.340 -0.001 0.000 0.229 117 L C 0.971 177.719 176.870 -0.203 0.000 1.137 117 L CA 0.234 54.787 54.840 -0.479 0.000 0.901 117 L CB 0.394 42.126 42.059 -0.545 0.000 1.098 117 L HN 0.364 nan 8.230 nan 0.000 0.456 118 G N 0.115 108.839 108.800 -0.126 0.000 2.141 118 G HA2 -0.225 3.734 3.960 -0.001 0.000 0.242 118 G HA3 -0.225 3.734 3.960 -0.001 0.000 0.242 118 G C -0.011 174.840 174.900 -0.082 0.000 0.982 118 G CA -0.255 44.801 45.100 -0.073 0.000 0.662 118 G HN 0.456 nan 8.290 nan 0.000 0.527 119 E N 0.375 120.516 120.200 -0.099 0.000 2.195 119 E HA 0.597 4.946 4.350 -0.001 0.000 0.271 119 E C -0.057 176.490 176.600 -0.087 0.000 0.923 119 E CA -0.165 56.181 56.400 -0.091 0.000 0.790 119 E CB 1.717 31.361 29.700 -0.093 0.000 1.155 119 E HN 0.436 nan 8.360 nan 0.000 0.402 120 S N 0.118 115.769 115.700 -0.082 0.000 2.503 120 S HA 0.623 5.093 4.470 -0.001 0.000 0.301 120 S C -0.182 174.369 174.600 -0.082 0.000 1.087 120 S CA -1.002 57.151 58.200 -0.079 0.000 1.042 120 S CB 1.819 64.975 63.200 -0.074 0.000 1.043 120 S HN 0.517 nan 8.310 nan 0.000 0.489 121 A N 1.865 124.639 122.820 -0.076 0.000 3.260 121 A HA 0.407 4.726 4.320 -0.001 0.000 0.268 121 A C 0.471 178.006 177.584 -0.082 0.000 1.491 121 A CA -0.473 51.515 52.037 -0.082 0.000 1.181 121 A CB -0.933 18.029 19.000 -0.063 0.000 1.137 121 A HN 0.835 nan 8.150 nan 0.000 0.642 122 D N -0.543 119.800 120.400 -0.095 0.000 2.462 122 D HA -0.013 4.627 4.640 -0.001 0.000 0.221 122 D C 1.024 177.262 176.300 -0.102 0.000 1.173 122 D CA -0.381 53.575 54.000 -0.073 0.000 0.831 122 D CB -0.197 40.569 40.800 -0.057 0.000 1.001 122 D HN 0.230 nan 8.370 nan 0.000 0.499 123 L N -0.198 120.898 121.223 -0.213 0.000 2.043 123 L HA -0.019 4.320 4.340 -0.001 0.000 0.212 123 L C 1.571 178.307 176.870 -0.224 0.000 1.075 123 L CA 1.829 56.483 54.840 -0.311 0.000 0.752 123 L CB -0.696 41.021 42.059 -0.570 0.000 0.891 123 L HN 0.087 nan 8.230 nan 0.000 0.432 124 F N -1.417 118.522 119.950 -0.017 0.000 2.569 124 F HA 0.065 4.592 4.527 -0.001 0.000 0.295 124 F C 1.635 177.426 175.800 -0.016 0.000 1.115 124 F CA -0.491 57.500 58.000 -0.015 0.000 1.450 124 F CB -0.107 38.884 39.000 -0.015 0.000 1.107 124 F HN 0.109 nan 8.300 nan 0.000 0.563 125 Q N 0.744 120.625 119.800 0.135 0.000 2.584 125 Q HA 0.043 4.383 4.340 -0.001 0.000 0.218 125 Q C -0.379 175.648 176.000 0.045 0.000 1.079 125 Q CA 0.163 56.010 55.803 0.072 0.000 1.008 125 Q CB 0.311 29.070 28.738 0.035 0.000 1.267 125 Q HN 0.163 nan 8.270 nan 0.000 0.586 126 E N 1.279 121.495 120.200 0.026 0.000 2.103 126 E HA 0.143 4.493 4.350 -0.001 0.000 0.254 126 E C -0.881 175.720 176.600 0.002 0.000 0.940 126 E CA -0.313 56.095 56.400 0.014 0.000 0.771 126 E CB 0.436 30.144 29.700 0.012 0.000 1.153 126 E HN 0.347 nan 8.360 nan 0.000 0.428 136 Q N 0.990 120.761 119.800 -0.049 0.000 2.490 136 Q HA 0.534 4.873 4.340 -0.001 0.000 0.226 136 Q C 0.652 176.603 176.000 -0.082 0.000 1.132 136 Q CA -0.352 55.411 55.803 -0.067 0.000 0.928 136 Q CB 0.224 28.922 28.738 -0.066 0.000 1.299 136 Q HN 0.847 nan 8.270 nan 0.000 0.528 137 R N 2.747 123.190 120.500 -0.096 0.000 2.457 137 R HA 0.486 4.825 4.340 -0.001 0.000 0.284 137 R C -2.570 173.594 176.300 -0.226 0.000 1.024 137 R CA -1.702 54.323 56.100 -0.124 0.000 1.025 137 R CB -0.816 29.431 30.300 -0.089 0.000 1.063 137 R HN 0.374 nan 8.270 nan 0.000 0.493 138 P HA 0.195 nan 4.420 nan 0.000 0.269 138 P C -0.759 176.104 177.300 -0.729 0.000 1.209 138 P CA -0.038 62.673 63.100 -0.649 0.000 0.776 138 P CB 0.474 31.519 31.700 -1.092 0.000 0.876 139 I N 2.646 122.858 120.570 -0.597 0.000 2.371 139 I HA 0.238 4.408 4.170 -0.001 0.000 0.282 139 I C 0.048 175.960 176.117 -0.342 0.000 1.031 139 I CA -0.608 60.455 61.300 -0.394 0.000 1.180 139 I CB 0.264 38.144 38.000 -0.200 0.000 1.336 139 I HN 0.278 nan 8.210 nan 0.000 0.467 140 W N 4.878 126.130 121.300 -0.080 0.000 2.216 140 W HA 0.462 5.121 4.660 -0.000 0.000 0.326 140 W C 1.160 177.602 176.519 -0.128 0.000 1.319 140 W CA -0.376 56.891 57.345 -0.129 0.000 1.213 140 W CB 0.641 29.972 29.460 -0.215 0.000 1.171 140 W HN 0.504 nan 8.180 nan 0.000 0.557 141 G N 1.224 110.126 108.800 0.170 0.000 2.494 141 G HA2 0.324 4.284 3.960 -0.001 0.000 0.270 141 G HA3 0.324 4.284 3.960 -0.001 0.000 0.270 141 G C -0.334 174.560 174.900 -0.011 0.000 1.423 141 G CA -0.776 44.383 45.100 0.097 0.000 1.055 141 G HN 0.436 nan 8.290 nan 0.000 0.536 142 S N -1.049 114.669 115.700 0.030 0.000 2.593 142 S HA 0.177 4.647 4.470 -0.001 0.000 0.269 142 S C -0.617 174.028 174.600 0.076 0.000 1.334 142 S CA -0.201 57.992 58.200 -0.012 0.000 1.015 142 S CB 0.520 63.742 63.200 0.038 0.000 0.912 142 S HN 0.380 nan 8.310 nan 0.000 0.541 143 W N 1.616 123.016 121.300 0.165 0.000 2.303 143 W HA 0.337 4.997 4.660 -0.000 0.000 0.318 143 W C -0.305 176.354 176.519 0.232 0.000 1.362 143 W CA -0.439 57.022 57.345 0.193 0.000 1.234 143 W CB 0.063 29.591 29.460 0.113 0.000 1.248 143 W HN 0.457 nan 8.180 nan 0.000 0.546 144 F N 2.083 122.208 119.950 0.292 0.000 2.379 144 F HA 0.501 5.027 4.527 -0.001 0.000 0.332 144 F C 1.212 177.146 175.800 0.223 0.000 1.096 144 F CA -0.843 57.233 58.000 0.126 0.000 1.105 144 F CB 0.849 39.770 39.000 -0.131 0.000 1.189 144 F HN 0.320 nan 8.300 nan 0.000 0.515 145 G N 1.192 110.225 108.800 0.389 0.000 2.377 145 G HA2 0.551 4.510 3.960 -0.001 0.000 0.299 145 G HA3 0.551 4.510 3.960 -0.001 0.000 0.299 145 G C -1.434 173.665 174.900 0.332 0.000 1.150 145 G CA -0.466 44.813 45.100 0.298 0.000 0.847 145 G HN 0.488 nan 8.290 nan 0.000 0.501 146 V N 1.356 121.406 119.914 0.226 0.000 2.760 146 V HA 0.405 4.525 4.120 -0.001 0.000 0.309 146 V C -1.085 174.997 176.094 -0.020 0.000 1.077 146 V CA -0.897 61.475 62.300 0.121 0.000 0.910 146 V CB 2.150 33.984 31.823 0.018 0.000 1.008 146 V HN 0.855 nan 8.190 nan 0.000 0.424 147 D N 2.475 122.821 120.400 -0.090 0.000 2.391 147 D HA 0.706 5.346 4.640 -0.001 0.000 0.245 147 D C -1.193 174.919 176.300 -0.313 0.000 1.069 147 D CA -0.218 53.706 54.000 -0.127 0.000 0.831 147 D CB 1.972 42.775 40.800 0.005 0.000 1.204 147 D HN 0.364 nan 8.370 nan 0.000 0.503 148 V N 4.239 123.847 119.914 -0.509 0.000 2.638 148 V HA 0.490 4.609 4.120 -0.001 0.000 0.306 148 V C -0.510 175.283 176.094 -0.501 0.000 1.052 148 V CA -1.019 60.892 62.300 -0.648 0.000 0.885 148 V CB 1.967 33.072 31.823 -1.197 0.000 0.999 148 V HN 0.603 nan 8.190 nan 0.000 0.424 149 N N 4.660 123.186 118.700 -0.290 0.000 2.354 149 N HA 0.672 5.411 4.740 -0.001 0.000 0.287 149 N C -1.371 174.096 175.510 -0.071 0.000 1.016 149 N CA -0.425 52.514 53.050 -0.185 0.000 0.871 149 N CB 2.734 41.077 38.487 -0.240 0.000 1.299 149 N HN 0.495 nan 8.380 nan 0.000 0.482 150 L N 1.430 122.663 121.223 0.016 0.000 2.342 150 L HA 0.610 4.950 4.340 -0.001 0.000 0.271 150 L C -0.289 176.600 176.870 0.032 0.000 1.008 150 L CA -1.149 53.705 54.840 0.024 0.000 0.818 150 L CB 2.226 44.329 42.059 0.073 0.000 1.296 150 L HN 0.057 nan 8.230 nan 0.000 0.427 151 V N 3.225 123.142 119.914 0.005 0.000 2.357 151 V HA 0.468 4.588 4.120 -0.001 0.000 0.284 151 V C -0.270 175.821 176.094 -0.004 0.000 1.018 151 V CA -0.547 61.764 62.300 0.018 0.000 0.841 151 V CB 2.104 33.928 31.823 0.003 0.000 0.991 151 V HN 0.482 nan 8.190 nan 0.000 0.437 152 V N 3.861 123.783 119.914 0.013 0.000 2.823 152 V HA 0.544 4.664 4.120 -0.001 0.000 0.312 152 V C -0.627 175.453 176.094 -0.023 0.000 1.072 152 V CA -0.667 61.598 62.300 -0.059 0.000 0.937 152 V CB 2.436 34.146 31.823 -0.188 0.000 1.013 152 V HN 0.896 nan 8.190 nan 0.000 0.430 153 D N 3.451 123.808 120.400 -0.072 0.000 2.472 153 D HA 0.017 4.656 4.640 -0.001 0.000 0.237 153 D C 1.077 177.377 176.300 -0.000 0.000 1.141 153 D CA 0.607 54.578 54.000 -0.049 0.000 0.875 153 D CB 1.015 41.774 40.800 -0.069 0.000 1.192 153 D HN 0.770 nan 8.370 nan 0.000 0.450 154 E N 1.637 121.842 120.200 0.008 0.000 2.160 154 E HA -0.257 4.093 4.350 -0.001 0.000 0.195 154 E C 0.249 176.902 176.600 0.088 0.000 0.991 154 E CA 0.613 57.041 56.400 0.048 0.000 0.810 154 E CB 0.138 29.778 29.700 -0.100 0.000 0.742 154 E HN 0.217 nan 8.360 nan 0.000 0.466 155 N N 0.691 119.392 118.700 0.002 0.000 2.807 155 N HA 0.058 4.798 4.740 -0.001 0.000 0.259 155 N C -0.967 174.500 175.510 -0.071 0.000 1.149 155 N CA -0.137 52.903 53.050 -0.018 0.000 1.042 155 N CB 0.527 38.998 38.487 -0.027 0.000 1.367 155 N HN -0.120 nan 8.380 nan 0.000 0.516 159 D N 0.920 121.339 120.400 0.031 0.000 3.088 159 D HA 0.476 5.116 4.640 -0.001 0.000 0.310 159 D C 0.458 176.792 176.300 0.056 0.000 1.351 159 D CA 0.120 54.162 54.000 0.071 0.000 0.921 159 D CB 0.579 41.432 40.800 0.089 0.000 1.045 159 D HN 0.549 nan 8.370 nan 0.000 0.504 160 G N -0.340 108.480 108.800 0.033 0.000 2.782 160 G HA2 0.212 4.171 3.960 -0.001 0.000 0.201 160 G HA3 0.212 4.171 3.960 -0.001 0.000 0.201 160 G C -0.188 174.729 174.900 0.030 0.000 1.374 160 G CA -0.619 44.498 45.100 0.028 0.000 1.039 160 G HN 0.143 nan 8.290 nan 0.000 0.576 161 E N 0.782 120.991 120.200 0.015 0.000 1.893 161 E HA 0.207 4.556 4.350 -0.001 0.000 0.269 161 E C 0.616 177.206 176.600 -0.017 0.000 1.129 161 E CA -0.031 56.375 56.400 0.010 0.000 0.904 161 E CB 0.400 30.105 29.700 0.009 0.000 1.077 161 E HN 0.498 nan 8.360 nan 0.000 0.407 162 I N -1.249 119.301 120.570 -0.034 0.000 4.227 162 I HA 0.254 4.423 4.170 -0.001 0.000 0.334 162 I C 0.302 176.360 176.117 -0.098 0.000 1.341 162 I CA -0.286 60.963 61.300 -0.085 0.000 1.123 162 I CB 0.523 38.427 38.000 -0.161 0.000 1.097 162 I HN 0.165 nan 8.210 nan 0.000 0.399 163 I N 2.678 123.203 120.570 -0.077 0.000 2.312 163 I HA 0.200 4.370 4.170 -0.001 0.000 0.291 163 I C 0.464 176.539 176.117 -0.071 0.000 1.031 163 I CA 0.069 61.315 61.300 -0.090 0.000 1.293 163 I CB 0.975 38.888 38.000 -0.144 0.000 1.403 163 I HN 0.151 nan 8.210 nan 0.000 0.484 164 N N 2.947 121.612 118.700 -0.059 0.000 2.333 164 N HA -0.039 4.701 4.740 -0.001 0.000 0.178 164 N C 0.092 175.574 175.510 -0.047 0.000 1.018 164 N CA 0.414 53.437 53.050 -0.044 0.000 0.882 164 N CB 0.260 38.727 38.487 -0.034 0.000 0.984 164 N HN 0.729 nan 8.380 nan 0.000 0.434 168 Y N 3.696 123.951 120.300 -0.074 0.000 2.328 168 Y HA 0.677 5.227 4.550 -0.001 0.000 0.336 168 Y C -0.820 175.048 175.900 -0.054 0.000 0.960 168 Y CA -0.925 57.139 58.100 -0.059 0.000 1.134 168 Y CB 1.113 39.560 38.460 -0.023 0.000 1.166 168 Y HN 0.393 nan 8.280 nan 0.000 0.464 169 R N 5.954 126.386 120.500 -0.114 0.000 2.500 169 R HA 0.379 4.719 4.340 -0.001 0.000 0.299 169 R C -2.048 174.301 176.300 0.081 0.000 1.038 169 R CA -0.496 55.605 56.100 0.001 0.000 0.903 169 R CB 0.416 30.721 30.300 0.009 0.000 1.177 169 R HN 0.493 nan 8.270 nan 0.000 0.455 170 F N 2.715 122.770 119.950 0.174 0.000 2.578 170 F HA 0.078 4.605 4.527 -0.001 0.000 0.381 170 F C 1.718 177.611 175.800 0.155 0.000 1.069 170 F CA 0.323 58.450 58.000 0.211 0.000 1.231 170 F CB 1.153 40.340 39.000 0.312 0.000 1.086 170 F HN 0.676 nan 8.300 nan 0.000 0.564 171 T N 0.051 114.816 114.554 0.351 0.000 3.037 171 T HA 0.118 4.468 4.350 -0.001 0.000 0.251 171 T C -0.369 174.499 174.700 0.280 0.000 1.079 171 T CA 0.155 62.403 62.100 0.246 0.000 1.067 171 T CB -0.168 68.811 68.868 0.185 0.000 0.948 171 T HN 0.422 nan 8.240 nan 0.000 0.496 172 Y N 0.309 120.677 120.300 0.114 0.000 2.424 172 Y HA 0.531 5.081 4.550 -0.001 0.000 0.323 172 Y C -2.275 173.547 175.900 -0.131 0.000 1.174 172 Y CA -1.626 56.479 58.100 0.008 0.000 1.060 172 Y CB 1.687 40.147 38.460 -0.000 0.000 1.314 172 Y HN -0.086 nan 8.280 nan 0.000 0.439 173 V N 8.582 127.884 119.914 -1.020 0.000 2.443 173 V HA 0.487 4.606 4.120 -0.001 0.000 0.293 173 V C -2.189 173.136 176.094 -1.283 0.000 1.021 173 V CA -1.577 60.037 62.300 -1.143 0.000 0.848 173 V CB 1.729 33.215 31.823 -0.562 0.000 0.998 173 V HN 0.677 nan 8.190 nan 0.000 0.424 174 P HA 0.145 nan 4.420 nan 0.000 0.274 174 P C -0.299 176.752 177.300 -0.416 0.000 1.231 174 P CA -0.518 62.186 63.100 -0.659 0.000 0.790 174 P CB 0.699 32.181 31.700 -0.365 0.000 0.951 175 N N 1.532 120.103 118.700 -0.215 0.000 2.454 175 N HA 0.231 4.970 4.740 -0.001 0.000 0.285 175 N C -0.019 175.435 175.510 -0.093 0.000 1.233 175 N CA 1.124 54.096 53.050 -0.130 0.000 1.036 175 N CB -1.234 37.214 38.487 -0.066 0.000 1.423 175 N HN 0.700 nan 8.380 nan 0.000 0.495 176 D N 0.000 120.341 120.400 -0.098 0.000 6.856 176 D HA 0.000 4.640 4.640 -0.001 0.000 0.175 176 D CA 0.000 53.978 54.000 -0.036 0.000 0.868 176 D CB 0.000 40.791 40.800 -0.015 0.000 0.688 176 D HN 0.000 nan 8.370 nan 0.000 0.683