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 1f33_1_H DATA FIRST_RESID 12 DATA SEQUENCE TNLLYTRNDV SDSEKKATVE LLNRQVIQFI DLSLITKQAH WNMRGANFIA DATA SEQUENCE VHEMLDGFRT ALIDHLDTMA ERAVQLGGVA LGTTQVINSK TPLKSYPLDI DATA SEQUENCE HNVQDHLKEL ADRYAIVAND VRKAIGEAKD DDTADILTAA SRDLDKFLWF DATA SEQUENCE IESNIE 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 12 T HA 0.000 nan 4.350 nan 0.000 0.228 12 T C 0.000 174.711 174.700 0.018 0.000 1.109 12 T CA 0.000 62.112 62.100 0.020 0.000 1.349 12 T CB 0.000 68.887 68.868 0.032 0.000 0.612 13 N N -0.208 118.503 118.700 0.018 0.000 1.823 13 N HA -0.163 4.575 4.740 -0.003 0.000 0.214 13 N C -0.322 175.198 175.510 0.017 0.000 0.706 13 N CA 1.861 54.920 53.050 0.015 0.000 4.239 13 N CB -1.803 36.689 38.487 0.009 0.000 0.705 13 N HN 0.537 nan 8.380 nan 0.000 0.239 14 L N 1.533 122.766 121.223 0.016 0.000 2.483 14 L HA 0.174 4.512 4.340 -0.003 0.000 0.276 14 L C 0.492 177.379 176.870 0.029 0.000 1.213 14 L CA -0.494 54.353 54.840 0.013 0.000 0.843 14 L CB 0.012 42.072 42.059 0.002 0.000 1.107 14 L HN 0.201 nan 8.230 nan 0.000 0.487 15 L N 2.246 123.483 121.223 0.022 0.000 2.452 15 L HA 0.106 4.444 4.340 -0.003 0.000 0.267 15 L C -0.088 176.816 176.870 0.057 0.000 1.188 15 L CA 0.401 55.269 54.840 0.046 0.000 0.821 15 L CB -0.206 41.870 42.059 0.028 0.000 1.102 15 L HN 0.302 nan 8.230 nan 0.000 0.470 16 Y N 0.909 121.206 120.300 -0.004 0.000 2.411 16 Y HA 0.398 4.948 4.550 -0.001 0.000 0.333 16 Y C 0.274 176.171 175.900 -0.005 0.000 1.186 16 Y CA 0.446 58.544 58.100 -0.004 0.000 1.381 16 Y CB 0.877 39.334 38.460 -0.004 0.000 1.273 16 Y HN 0.629 nan 8.280 nan 0.000 0.546 17 T N 5.960 119.850 114.554 -1.107 0.000 3.159 17 T HA 0.270 4.618 4.350 -0.003 0.000 0.343 17 T C 0.165 174.369 174.700 -0.827 0.000 1.364 17 T CA -0.810 60.813 62.100 -0.795 0.000 1.102 17 T CB 0.985 69.655 68.868 -0.329 0.000 1.263 17 T HN 0.850 nan 8.240 nan 0.000 0.477 18 R N 1.998 122.180 120.500 -0.531 0.000 2.341 18 R HA 0.015 4.353 4.340 -0.003 0.000 0.213 18 R C 0.984 177.186 176.300 -0.164 0.000 1.082 18 R CA 0.173 56.124 56.100 -0.249 0.000 1.017 18 R CB -0.124 30.127 30.300 -0.082 0.000 0.860 18 R HN 0.454 nan 8.270 nan 0.000 0.473 19 N N 2.699 121.291 118.700 -0.181 0.000 2.440 19 N HA -0.092 4.646 4.740 -0.003 0.000 0.265 19 N C -0.525 174.925 175.510 -0.101 0.000 1.239 19 N CA 0.336 53.318 53.050 -0.114 0.000 0.909 19 N CB 0.800 39.222 38.487 -0.107 0.000 1.066 19 N HN 0.121 nan 8.380 nan 0.000 0.474 20 D N 2.935 123.297 120.400 -0.062 0.000 2.889 20 D HA 0.057 4.695 4.640 -0.003 0.000 0.243 20 D C -0.179 176.101 176.300 -0.033 0.000 1.270 20 D CA -0.401 53.573 54.000 -0.042 0.000 0.838 20 D CB -0.316 40.470 40.800 -0.023 0.000 1.040 20 D HN 0.016 nan 8.370 nan 0.000 0.480 21 V N 1.351 121.242 119.914 -0.039 0.000 2.583 21 V HA 0.176 4.294 4.120 -0.003 0.000 0.287 21 V C 1.023 177.102 176.094 -0.024 0.000 1.051 21 V CA -0.788 61.494 62.300 -0.030 0.000 1.010 21 V CB 1.112 32.914 31.823 -0.034 0.000 0.988 21 V HN 0.527 nan 8.190 nan 0.000 0.478 22 S N 2.401 118.091 115.700 -0.017 0.000 2.561 22 S HA -0.050 4.418 4.470 -0.003 0.000 0.294 22 S C 0.688 175.281 174.600 -0.012 0.000 1.294 22 S CA -0.096 58.098 58.200 -0.011 0.000 1.055 22 S CB 0.233 63.427 63.200 -0.009 0.000 0.819 22 S HN 0.754 nan 8.310 nan 0.000 0.503 23 D N 2.192 122.588 120.400 -0.006 0.000 2.182 23 D HA -0.098 4.540 4.640 -0.003 0.000 0.201 23 D C 2.011 178.307 176.300 -0.006 0.000 0.986 23 D CA 1.563 55.560 54.000 -0.004 0.000 0.847 23 D CB -0.344 40.458 40.800 0.004 0.000 0.942 23 D HN 0.605 nan 8.370 nan 0.000 0.467 24 S N 0.156 115.853 115.700 -0.005 0.000 2.351 24 S HA -0.235 4.233 4.470 -0.003 0.000 0.220 24 S C 1.827 176.421 174.600 -0.010 0.000 1.035 24 S CA 1.326 59.523 58.200 -0.006 0.000 1.031 24 S CB -0.178 63.019 63.200 -0.006 0.000 0.928 24 S HN 0.232 nan 8.310 nan 0.000 0.433 25 E N 0.575 120.767 120.200 -0.012 0.000 2.106 25 E HA -0.121 4.227 4.350 -0.003 0.000 0.192 25 E C 2.354 178.943 176.600 -0.019 0.000 0.984 25 E CA 0.969 57.359 56.400 -0.016 0.000 0.806 25 E CB -0.107 29.582 29.700 -0.018 0.000 0.750 25 E HN 0.519 nan 8.360 nan 0.000 0.458 26 K N 1.050 121.438 120.400 -0.020 0.000 2.001 26 K HA -0.195 4.123 4.320 -0.003 0.000 0.214 26 K C 2.169 178.757 176.600 -0.020 0.000 1.050 26 K CA 1.390 57.663 56.287 -0.023 0.000 0.934 26 K CB -0.113 32.372 32.500 -0.025 0.000 0.718 26 K HN -0.016 nan 8.250 nan 0.000 0.443 27 K N 0.244 120.636 120.400 -0.014 0.000 2.063 27 K HA -0.144 4.174 4.320 -0.003 0.000 0.208 27 K C 2.262 178.854 176.600 -0.013 0.000 1.048 27 K CA 1.290 57.570 56.287 -0.012 0.000 0.928 27 K CB -0.179 32.317 32.500 -0.007 0.000 0.713 27 K HN 0.171 nan 8.250 nan 0.000 0.442 28 A N 0.955 123.767 122.820 -0.013 0.000 1.877 28 A HA -0.160 4.158 4.320 -0.003 0.000 0.216 28 A C 2.275 179.848 177.584 -0.018 0.000 1.186 28 A CA 2.133 54.162 52.037 -0.014 0.000 0.620 28 A CB -0.994 17.998 19.000 -0.013 0.000 0.822 28 A HN 0.267 nan 8.150 nan 0.000 0.443 29 T N -0.222 114.318 114.554 -0.022 0.000 2.708 29 T HA -0.126 4.222 4.350 -0.003 0.000 0.266 29 T C 1.879 176.560 174.700 -0.030 0.000 1.037 29 T CA 1.586 63.669 62.100 -0.028 0.000 1.146 29 T CB -0.549 68.300 68.868 -0.031 0.000 0.865 29 T HN 0.136 nan 8.240 nan 0.000 0.435 30 V N 1.480 121.378 119.914 -0.027 0.000 2.380 30 V HA -0.214 3.904 4.120 -0.003 0.000 0.251 30 V C 2.531 178.611 176.094 -0.024 0.000 1.063 30 V CA 1.889 64.173 62.300 -0.027 0.000 1.055 30 V CB -0.560 31.250 31.823 -0.022 0.000 0.657 30 V HN 0.557 nan 8.190 nan 0.000 0.455 31 E N -0.399 119.790 120.200 -0.019 0.000 2.072 31 E HA -0.218 4.130 4.350 -0.003 0.000 0.190 31 E C 2.180 178.769 176.600 -0.018 0.000 0.982 31 E CA 1.182 57.572 56.400 -0.015 0.000 0.803 31 E CB -0.064 29.630 29.700 -0.011 0.000 0.755 31 E HN 0.447 nan 8.360 nan 0.000 0.453 32 L N 1.101 122.310 121.223 -0.023 0.000 2.017 32 L HA -0.155 4.183 4.340 -0.003 0.000 0.208 32 L C 2.098 178.946 176.870 -0.038 0.000 1.073 32 L CA 1.534 56.359 54.840 -0.026 0.000 0.745 32 L CB -0.571 41.471 42.059 -0.029 0.000 0.894 32 L HN 0.190 nan 8.230 nan 0.000 0.432 33 L N -0.420 120.774 121.223 -0.049 0.000 1.994 33 L HA -0.230 4.108 4.340 -0.003 0.000 0.208 33 L C 2.409 179.241 176.870 -0.064 0.000 1.071 33 L CA 1.481 56.278 54.840 -0.071 0.000 0.745 33 L CB -0.882 41.134 42.059 -0.070 0.000 0.892 33 L HN 0.368 nan 8.230 nan 0.000 0.431 34 N N 0.047 118.723 118.700 -0.041 0.000 2.205 34 N HA -0.218 4.520 4.740 -0.003 0.000 0.186 34 N C 1.929 177.431 175.510 -0.014 0.000 1.015 34 N CA 1.150 54.184 53.050 -0.027 0.000 0.862 34 N CB -0.200 38.277 38.487 -0.016 0.000 0.986 34 N HN 0.297 nan 8.380 nan 0.000 0.429 35 R N 0.761 121.254 120.500 -0.012 0.000 2.075 35 R HA -0.059 4.279 4.340 -0.003 0.000 0.232 35 R C 1.909 178.223 176.300 0.023 0.000 1.126 35 R CA 1.116 57.220 56.100 0.006 0.000 0.963 35 R CB 0.162 30.465 30.300 0.004 0.000 0.858 35 R HN 0.184 nan 8.270 nan 0.000 0.435 36 Q N -0.126 119.671 119.800 -0.004 0.000 2.083 36 Q HA -0.087 4.251 4.340 -0.003 0.000 0.198 36 Q C 2.262 178.273 176.000 0.018 0.000 0.969 36 Q CA 1.234 57.042 55.803 0.010 0.000 0.838 36 Q CB -0.315 28.330 28.738 -0.155 0.000 0.900 36 Q HN 0.223 nan 8.270 nan 0.000 0.436 37 V N 1.725 121.602 119.914 -0.063 0.000 2.282 37 V HA -0.285 3.833 4.120 -0.003 0.000 0.249 37 V C 2.389 178.522 176.094 0.066 0.000 1.057 37 V CA 1.699 63.981 62.300 -0.030 0.000 1.032 37 V CB -0.635 31.165 31.823 -0.039 0.000 0.645 37 V HN 0.282 nan 8.190 nan 0.000 0.447 38 I N -0.564 120.039 120.570 0.054 0.000 2.163 38 I HA -0.349 3.819 4.170 -0.003 0.000 0.243 38 I C 2.654 178.821 176.117 0.084 0.000 1.085 38 I CA 2.091 63.426 61.300 0.059 0.000 1.347 38 I CB -0.429 37.595 38.000 0.040 0.000 1.044 38 I HN 0.398 nan 8.210 nan 0.000 0.408 39 Q N 0.482 120.352 119.800 0.117 0.000 2.084 39 Q HA -0.213 4.125 4.340 -0.003 0.000 0.202 39 Q C 2.239 178.303 176.000 0.108 0.000 0.978 39 Q CA 1.875 57.743 55.803 0.109 0.000 0.844 39 Q CB -0.031 28.792 28.738 0.142 0.000 0.898 39 Q HN 0.334 nan 8.270 nan 0.000 0.426 40 F N 0.384 120.302 119.950 -0.054 0.000 2.146 40 F HA -0.127 4.398 4.527 -0.003 0.000 0.298 40 F C 2.050 177.822 175.800 -0.047 0.000 1.096 40 F CA 0.879 58.843 58.000 -0.060 0.000 1.275 40 F CB -0.283 38.698 39.000 -0.032 0.000 1.008 40 F HN 0.093 nan 8.300 nan 0.000 0.480 41 I N -0.226 120.444 120.570 0.167 0.000 2.208 41 I HA -0.312 3.856 4.170 -0.003 0.000 0.245 41 I C 2.177 178.313 176.117 0.032 0.000 1.097 41 I CA 1.843 63.192 61.300 0.083 0.000 1.363 41 I CB -0.463 37.577 38.000 0.066 0.000 1.051 41 I HN 0.087 nan 8.210 nan 0.000 0.413 42 D N 0.919 121.333 120.400 0.023 0.000 2.117 42 D HA -0.184 4.454 4.640 -0.003 0.000 0.198 42 D C 2.012 178.282 176.300 -0.050 0.000 0.982 42 D CA 0.958 54.957 54.000 -0.001 0.000 0.828 42 D CB 0.003 40.810 40.800 0.011 0.000 0.967 42 D HN 0.120 nan 8.370 nan 0.000 0.464 43 L N 0.344 121.502 121.223 -0.109 0.000 2.131 43 L HA -0.109 4.229 4.340 -0.003 0.000 0.210 43 L C 2.287 179.055 176.870 -0.170 0.000 1.092 43 L CA 2.042 56.755 54.840 -0.212 0.000 0.759 43 L CB -0.814 40.978 42.059 -0.446 0.000 0.903 43 L HN 0.159 nan 8.230 nan 0.000 0.435 44 S N -1.254 114.380 115.700 -0.112 0.000 2.371 44 S HA -0.153 4.315 4.470 -0.003 0.000 0.224 44 S C 2.038 176.568 174.600 -0.116 0.000 1.029 44 S CA 1.228 59.378 58.200 -0.083 0.000 0.978 44 S CB -0.892 62.293 63.200 -0.025 0.000 0.833 44 S HN 0.476 nan 8.310 nan 0.000 0.466 45 L N 0.749 121.922 121.223 -0.083 0.000 2.046 45 L HA -0.012 4.326 4.340 -0.003 0.000 0.208 45 L C 2.666 179.446 176.870 -0.151 0.000 1.077 45 L CA 1.375 56.166 54.840 -0.082 0.000 0.747 45 L CB -0.616 41.438 42.059 -0.008 0.000 0.896 45 L HN 0.314 nan 8.230 nan 0.000 0.432 46 I N -0.523 119.956 120.570 -0.151 0.000 2.226 46 I HA -0.274 3.894 4.170 -0.003 0.000 0.245 46 I C 2.492 178.398 176.117 -0.351 0.000 1.100 46 I CA 1.436 62.575 61.300 -0.268 0.000 1.374 46 I CB -0.473 37.413 38.000 -0.191 0.000 1.057 46 I HN 0.276 nan 8.210 nan 0.000 0.413 47 T N 0.558 114.988 114.554 -0.207 0.000 2.720 47 T HA -0.179 4.169 4.350 -0.003 0.000 0.268 47 T C 1.974 176.461 174.700 -0.356 0.000 1.037 47 T CA 1.146 63.145 62.100 -0.168 0.000 1.144 47 T CB -0.105 68.732 68.868 -0.051 0.000 0.864 47 T HN 0.167 nan 8.240 nan 0.000 0.444 48 K N 0.810 120.907 120.400 -0.506 0.000 2.155 48 K HA 0.054 4.372 4.320 -0.003 0.000 0.203 48 K C 2.519 178.576 176.600 -0.905 0.000 1.052 48 K CA 0.686 56.415 56.287 -0.930 0.000 0.948 48 K CB -0.275 31.510 32.500 -1.192 0.000 0.728 48 K HN 0.294 nan 8.250 nan 0.000 0.448 49 Q N 0.368 119.890 119.800 -0.465 0.000 2.030 49 Q HA -0.095 4.243 4.340 -0.003 0.000 0.204 49 Q C 2.034 177.982 176.000 -0.086 0.000 0.986 49 Q CA 1.779 57.528 55.803 -0.090 0.000 0.843 49 Q CB -0.214 28.459 28.738 -0.108 0.000 0.904 49 Q HN 0.266 nan 8.270 nan 0.000 0.420 50 A N -0.193 122.441 122.820 -0.310 0.000 1.877 50 A HA -0.236 4.082 4.320 -0.003 0.000 0.216 50 A C 1.919 179.296 177.584 -0.344 0.000 1.186 50 A CA 1.972 53.773 52.037 -0.393 0.000 0.620 50 A CB -1.017 17.854 19.000 -0.217 0.000 0.822 50 A HN 0.601 nan 8.150 nan 0.000 0.443 51 H N -1.614 117.251 119.070 -0.343 0.000 2.289 51 H HA -0.235 4.319 4.556 -0.003 0.000 0.294 51 H C 1.838 177.217 175.328 0.085 0.000 1.095 51 H CA 2.601 58.496 56.048 -0.254 0.000 1.256 51 H CB -0.262 29.183 29.762 -0.529 0.000 1.359 51 H HN 0.618 nan 8.280 nan 0.000 0.487 52 W N 0.578 121.896 121.300 0.030 0.000 2.418 52 W HA 0.003 4.661 4.660 -0.003 0.000 0.292 52 W C 1.066 177.618 176.519 0.054 0.000 1.213 52 W CA 0.718 58.086 57.345 0.039 0.000 1.283 52 W CB -0.518 29.003 29.460 0.102 0.000 1.119 52 W HN 0.373 nan 8.180 nan 0.000 0.542 53 N N 0.379 119.250 118.700 0.285 0.000 2.279 53 N HA 0.067 4.805 4.740 -0.003 0.000 0.226 53 N C 0.368 176.057 175.510 0.299 0.000 1.126 53 N CA 0.184 53.413 53.050 0.297 0.000 0.846 53 N CB -0.025 38.682 38.487 0.366 0.000 1.050 53 N HN 0.208 nan 8.380 nan 0.000 0.502 54 M N -0.398 119.295 119.600 0.155 0.000 2.342 54 M HA 0.527 5.005 4.480 -0.003 0.000 0.332 54 M C -0.358 176.095 176.300 0.255 0.000 1.166 54 M CA -0.302 55.151 55.300 0.255 0.000 1.086 54 M CB 1.568 34.266 32.600 0.165 0.000 1.541 54 M HN -0.236 nan 8.290 nan 0.000 0.462 55 R N 0.378 121.006 120.500 0.214 0.000 2.680 55 R HA 0.831 5.169 4.340 -0.003 0.000 0.269 55 R C -0.715 175.632 176.300 0.078 0.000 1.026 55 R CA -0.274 55.825 56.100 -0.002 0.000 0.889 55 R CB 2.394 32.648 30.300 -0.077 0.000 1.241 55 R HN 1.175 nan 8.270 nan 0.000 0.463 56 G N 0.449 109.261 108.800 0.021 0.000 2.362 56 G HA2 0.223 4.181 3.960 -0.003 0.000 0.517 56 G HA3 0.223 4.181 3.960 -0.003 0.000 0.517 56 G C -1.127 173.826 174.900 0.088 0.000 1.256 56 G CA -0.591 44.540 45.100 0.053 0.000 1.027 56 G HN 0.769 nan 8.290 nan 0.000 0.491 57 A N -0.144 122.714 122.820 0.064 0.000 2.565 57 A HA 0.466 4.784 4.320 -0.003 0.000 0.237 57 A C 1.335 178.961 177.584 0.070 0.000 1.053 57 A CA 1.822 53.893 52.037 0.055 0.000 0.755 57 A CB -0.265 18.755 19.000 0.033 0.000 0.980 57 A HN 2.611 nan 8.150 nan 0.000 0.506 58 N N 0.085 118.819 118.700 0.057 0.000 2.747 58 N HA -0.244 4.494 4.740 -0.003 0.000 0.249 58 N C -0.001 175.532 175.510 0.039 0.000 1.107 58 N CA 1.465 54.529 53.050 0.024 0.000 0.707 58 N CB -1.884 36.595 38.487 -0.014 0.000 1.054 58 N HN 0.801 nan 8.380 nan 0.000 0.555 59 F N 0.501 120.431 119.950 -0.034 0.000 2.031 59 F HA -0.076 4.449 4.527 -0.003 0.000 0.295 59 F C 2.129 177.911 175.800 -0.030 0.000 1.133 59 F CA 1.798 59.776 58.000 -0.038 0.000 1.188 59 F CB -0.622 38.341 39.000 -0.061 0.000 0.974 59 F HN 0.172 nan 8.300 nan 0.000 0.473 60 I N 1.343 121.686 120.570 -0.379 0.000 2.118 60 I HA -0.287 3.881 4.170 -0.003 0.000 0.241 60 I C 2.453 178.371 176.117 -0.332 0.000 1.070 60 I CA 1.901 62.913 61.300 -0.480 0.000 1.327 60 I CB -1.221 36.739 38.000 -0.067 0.000 1.034 60 I HN 0.313 nan 8.210 nan 0.000 0.405 61 A N -0.648 122.044 122.820 -0.213 0.000 1.902 61 A HA -0.157 4.161 4.320 -0.003 0.000 0.217 61 A C 2.393 179.825 177.584 -0.254 0.000 1.181 61 A CA 2.196 54.113 52.037 -0.199 0.000 0.623 61 A CB -1.259 17.644 19.000 -0.162 0.000 0.818 61 A HN 0.343 nan 8.150 nan 0.000 0.443 62 V N -0.562 119.200 119.914 -0.254 0.000 2.358 62 V HA -0.253 3.865 4.120 -0.003 0.000 0.246 62 V C 2.448 178.367 176.094 -0.291 0.000 1.047 62 V CA 2.440 64.585 62.300 -0.260 0.000 1.035 62 V CB -0.988 30.733 31.823 -0.169 0.000 0.658 62 V HN 0.853 nan 8.190 nan 0.000 0.452 63 H N 0.967 119.744 119.070 -0.488 0.000 2.289 63 H HA -0.204 4.350 4.556 -0.003 0.000 0.296 63 H C 2.264 177.465 175.328 -0.211 0.000 1.091 63 H CA 2.501 58.258 56.048 -0.485 0.000 1.274 63 H CB -0.020 29.122 29.762 -1.034 0.000 1.364 63 H HN 0.543 nan 8.280 nan 0.000 0.490 64 E N -0.226 119.805 120.200 -0.283 0.000 2.107 64 E HA -0.161 4.187 4.350 -0.003 0.000 0.191 64 E C 2.414 178.796 176.600 -0.364 0.000 0.982 64 E CA 0.908 57.143 56.400 -0.275 0.000 0.809 64 E CB -0.137 29.461 29.700 -0.170 0.000 0.756 64 E HN 0.545 nan 8.360 nan 0.000 0.459 65 M N 1.048 120.397 119.600 -0.418 0.000 2.080 65 M HA -0.217 4.261 4.480 -0.003 0.000 0.260 65 M C 2.102 177.797 176.300 -1.009 0.000 1.068 65 M CA 1.562 56.491 55.300 -0.618 0.000 1.109 65 M CB -0.058 32.182 32.600 -0.599 0.000 1.342 65 M HN 0.114 nan 8.290 nan 0.000 0.405 66 L N 0.071 120.799 121.223 -0.826 0.000 2.042 66 L HA -0.259 4.079 4.340 -0.003 0.000 0.210 66 L C 2.136 178.627 176.870 -0.631 0.000 1.076 66 L CA 1.839 56.219 54.840 -0.767 0.000 0.749 66 L CB -0.958 40.849 42.059 -0.420 0.000 0.893 66 L HN 0.404 nan 8.230 nan 0.000 0.432 67 D N -0.029 119.985 120.400 -0.643 0.000 2.149 67 D HA -0.156 4.482 4.640 -0.003 0.000 0.198 67 D C 2.133 178.210 176.300 -0.372 0.000 0.990 67 D CA 1.353 54.986 54.000 -0.613 0.000 0.839 67 D CB -0.039 40.413 40.800 -0.581 0.000 0.948 67 D HN 0.234 nan 8.370 nan 0.000 0.460 68 G N -0.678 107.907 108.800 -0.358 0.000 2.418 68 G HA2 -0.238 3.720 3.960 -0.003 0.000 0.217 68 G HA3 -0.238 3.720 3.960 -0.003 0.000 0.217 68 G C 1.609 176.449 174.900 -0.099 0.000 1.158 68 G CA 0.371 45.350 45.100 -0.201 0.000 0.771 68 G HN 0.369 nan 8.290 nan 0.000 0.545 69 F N 0.454 120.144 119.950 -0.433 0.000 2.095 69 F HA -0.109 4.416 4.527 -0.003 0.000 0.298 69 F C 2.999 178.666 175.800 -0.221 0.000 1.104 69 F CA 0.877 58.510 58.000 -0.613 0.000 1.232 69 F CB -0.115 38.509 39.000 -0.625 0.000 0.987 69 F HN 0.034 nan 8.300 nan 0.000 0.475 70 R N 1.010 121.505 120.500 -0.009 0.000 2.096 70 R HA -0.167 4.171 4.340 -0.003 0.000 0.240 70 R C 1.965 178.267 176.300 0.003 0.000 1.139 70 R CA 2.267 58.343 56.100 -0.041 0.000 0.952 70 R CB -1.065 29.125 30.300 -0.183 0.000 0.854 70 R HN 0.178 nan 8.270 nan 0.000 0.436 71 T N 0.959 115.502 114.554 -0.019 0.000 2.684 71 T HA -0.141 4.207 4.350 -0.003 0.000 0.267 71 T C 1.857 176.593 174.700 0.060 0.000 1.036 71 T CA 1.781 63.885 62.100 0.005 0.000 1.148 71 T CB -0.382 68.478 68.868 -0.013 0.000 0.863 71 T HN 0.475 nan 8.240 nan 0.000 0.436 72 A N 1.200 124.098 122.820 0.131 0.000 1.877 72 A HA -0.016 4.302 4.320 -0.003 0.000 0.216 72 A C 2.219 179.981 177.584 0.297 0.000 1.186 72 A CA 1.157 53.327 52.037 0.221 0.000 0.620 72 A CB -0.857 18.439 19.000 0.494 0.000 0.822 72 A HN 0.328 nan 8.150 nan 0.000 0.443 73 L N -0.042 121.385 121.223 0.341 0.000 2.013 73 L HA -0.190 4.148 4.340 -0.003 0.000 0.212 73 L C 2.440 179.498 176.870 0.315 0.000 1.073 73 L CA 1.694 56.755 54.840 0.367 0.000 0.753 73 L CB -0.771 41.399 42.059 0.184 0.000 0.890 73 L HN 0.431 nan 8.230 nan 0.000 0.432 74 I N -0.765 119.904 120.570 0.164 0.000 2.226 74 I HA -0.312 3.856 4.170 -0.003 0.000 0.245 74 I C 2.051 178.206 176.117 0.063 0.000 1.100 74 I CA 1.235 62.595 61.300 0.100 0.000 1.374 74 I CB -0.377 37.651 38.000 0.047 0.000 1.057 74 I HN 0.316 nan 8.210 nan 0.000 0.413 75 D N -0.212 120.199 120.400 0.018 0.000 2.097 75 D HA -0.180 4.458 4.640 -0.003 0.000 0.197 75 D C 2.113 178.365 176.300 -0.080 0.000 0.984 75 D CA 1.276 55.236 54.000 -0.067 0.000 0.826 75 D CB -0.417 40.296 40.800 -0.146 0.000 0.973 75 D HN 0.400 nan 8.370 nan 0.000 0.460 76 H N 0.836 119.936 119.070 0.049 0.000 2.321 76 H HA -0.065 4.489 4.556 -0.004 0.000 0.300 76 H C 2.421 177.663 175.328 -0.144 0.000 1.087 76 H CA 0.540 56.572 56.048 -0.027 0.000 1.319 76 H CB -0.616 29.181 29.762 0.060 0.000 1.379 76 H HN 0.153 nan 8.280 nan 0.000 0.501 77 L N 0.998 122.244 121.223 0.038 0.000 1.990 77 L HA -0.236 4.102 4.340 -0.003 0.000 0.213 77 L C 1.848 178.683 176.870 -0.059 0.000 1.072 77 L CA 1.970 56.771 54.840 -0.065 0.000 0.755 77 L CB -0.248 41.865 42.059 0.090 0.000 0.889 77 L HN 0.087 nan 8.230 nan 0.000 0.432 78 D N -0.581 119.808 120.400 -0.019 0.000 2.149 78 D HA -0.169 4.469 4.640 -0.003 0.000 0.198 78 D C 2.144 178.419 176.300 -0.040 0.000 0.990 78 D CA 1.808 55.793 54.000 -0.025 0.000 0.839 78 D CB -0.312 40.478 40.800 -0.016 0.000 0.948 78 D HN 0.418 nan 8.370 nan 0.000 0.460 79 T N 0.644 115.171 114.554 -0.045 0.000 2.746 79 T HA -0.120 4.228 4.350 -0.003 0.000 0.267 79 T C 2.116 176.778 174.700 -0.063 0.000 1.039 79 T CA 1.015 63.088 62.100 -0.045 0.000 1.142 79 T CB -0.140 68.710 68.868 -0.029 0.000 0.866 79 T HN 0.175 nan 8.240 nan 0.000 0.444 80 M N 0.904 120.445 119.600 -0.099 0.000 2.132 80 M HA -0.009 4.469 4.480 -0.003 0.000 0.263 80 M C 2.887 179.134 176.300 -0.089 0.000 1.065 80 M CA 1.484 56.711 55.300 -0.122 0.000 1.122 80 M CB -0.539 31.931 32.600 -0.216 0.000 1.365 80 M HN 0.297 nan 8.290 nan 0.000 0.411 81 A N 0.679 123.454 122.820 -0.076 0.000 1.883 81 A HA -0.200 4.118 4.320 -0.003 0.000 0.217 81 A C 1.940 179.499 177.584 -0.042 0.000 1.186 81 A CA 1.915 53.922 52.037 -0.051 0.000 0.624 81 A CB -0.782 18.196 19.000 -0.037 0.000 0.822 81 A HN 0.550 nan 8.150 nan 0.000 0.444 82 E N -1.111 119.065 120.200 -0.040 0.000 2.110 82 E HA -0.229 4.119 4.350 -0.003 0.000 0.193 82 E C 2.278 178.856 176.600 -0.038 0.000 0.988 82 E CA 1.229 57.609 56.400 -0.034 0.000 0.804 82 E CB -0.133 29.548 29.700 -0.031 0.000 0.745 82 E HN 0.455 nan 8.360 nan 0.000 0.458 83 R N 1.272 121.745 120.500 -0.044 0.000 2.081 83 R HA -0.080 4.258 4.340 -0.003 0.000 0.235 83 R C 1.985 178.259 176.300 -0.044 0.000 1.131 83 R CA 1.622 57.695 56.100 -0.045 0.000 0.960 83 R CB -0.717 29.552 30.300 -0.051 0.000 0.856 83 R HN 0.148 nan 8.270 nan 0.000 0.436 84 A N -0.251 122.542 122.820 -0.045 0.000 1.865 84 A HA -0.117 4.201 4.320 -0.003 0.000 0.217 84 A C 2.325 179.889 177.584 -0.034 0.000 1.191 84 A CA 1.909 53.922 52.037 -0.039 0.000 0.623 84 A CB -0.886 18.091 19.000 -0.038 0.000 0.826 84 A HN 0.175 nan 8.150 nan 0.000 0.444 85 V N -0.126 119.769 119.914 -0.032 0.000 2.490 85 V HA -0.318 3.800 4.120 -0.003 0.000 0.250 85 V C 2.600 178.673 176.094 -0.035 0.000 1.061 85 V CA 2.261 64.544 62.300 -0.028 0.000 1.064 85 V CB -0.932 30.877 31.823 -0.023 0.000 0.670 85 V HN 0.642 nan 8.190 nan 0.000 0.461 86 Q N -0.461 119.316 119.800 -0.039 0.000 2.170 86 Q HA -0.062 4.276 4.340 -0.003 0.000 0.203 86 Q C 1.899 177.866 176.000 -0.056 0.000 0.976 86 Q CA 1.223 56.998 55.803 -0.046 0.000 0.858 86 Q CB -0.125 28.587 28.738 -0.043 0.000 0.907 86 Q HN 0.546 nan 8.270 nan 0.000 0.433 87 L N -0.797 120.397 121.223 -0.049 0.000 2.645 87 L HA 0.155 4.493 4.340 -0.003 0.000 0.235 87 L C 0.959 177.799 176.870 -0.050 0.000 1.150 87 L CA 0.363 55.173 54.840 -0.051 0.000 0.911 87 L CB -0.098 41.935 42.059 -0.042 0.000 1.077 87 L HN 0.431 nan 8.230 nan 0.000 0.438 88 G N -0.443 108.328 108.800 -0.048 0.000 2.157 88 G HA2 -0.222 3.736 3.960 -0.003 0.000 0.248 88 G HA3 -0.222 3.736 3.960 -0.003 0.000 0.248 88 G C 0.540 175.427 174.900 -0.021 0.000 0.979 88 G CA -0.128 44.950 45.100 -0.038 0.000 0.650 88 G HN 0.515 nan 8.290 nan 0.000 0.529 89 G N -1.345 107.442 108.800 -0.022 0.000 2.510 89 G HA2 0.636 4.594 3.960 -0.003 0.000 0.280 89 G HA3 0.636 4.594 3.960 -0.003 0.000 0.280 89 G C -0.417 174.476 174.900 -0.012 0.000 1.386 89 G CA 0.060 45.151 45.100 -0.015 0.000 1.047 89 G HN 0.981 nan 8.290 nan 0.000 0.527 90 V N 0.547 120.455 119.914 -0.010 0.000 2.407 90 V HA 0.583 4.701 4.120 -0.003 0.000 0.291 90 V C 0.519 176.608 176.094 -0.009 0.000 1.018 90 V CA -0.830 61.466 62.300 -0.007 0.000 0.842 90 V CB 0.965 32.787 31.823 -0.002 0.000 0.996 90 V HN 1.032 nan 8.190 nan 0.000 0.426 91 A N 6.524 129.337 122.820 -0.011 0.000 2.450 91 A HA 0.660 4.978 4.320 -0.003 0.000 0.255 91 A C -0.385 177.196 177.584 -0.005 0.000 1.096 91 A CA 0.001 52.030 52.037 -0.013 0.000 0.778 91 A CB -0.001 18.990 19.000 -0.016 0.000 1.031 91 A HN 0.817 nan 8.150 nan 0.000 0.494 92 L N 3.060 124.280 121.223 -0.004 0.000 2.294 92 L HA 0.592 4.930 4.340 -0.003 0.000 0.283 92 L C 0.989 177.863 176.870 0.008 0.000 1.015 92 L CA -0.079 54.763 54.840 0.003 0.000 0.831 92 L CB 1.810 43.872 42.059 0.004 0.000 1.217 92 L HN 0.874 nan 8.230 nan 0.000 0.420 93 G N 0.592 109.399 108.800 0.012 0.000 4.385 93 G HA2 0.077 4.035 3.960 -0.003 0.000 0.283 93 G HA3 0.077 4.035 3.960 -0.003 0.000 0.283 93 G C 0.326 175.239 174.900 0.022 0.000 1.020 93 G CA -0.004 45.107 45.100 0.018 0.000 0.790 93 G HN 0.514 nan 8.290 nan 0.000 0.420 94 T N -2.745 111.821 114.554 0.020 0.000 2.899 94 T HA 0.302 4.650 4.350 -0.003 0.000 0.295 94 T C 1.530 176.246 174.700 0.026 0.000 1.033 94 T CA 0.662 62.775 62.100 0.022 0.000 1.084 94 T CB 1.850 70.729 68.868 0.019 0.000 0.979 94 T HN -0.057 nan 8.240 nan 0.000 0.532 95 T N 1.033 115.604 114.554 0.029 0.000 2.720 95 T HA -0.195 4.153 4.350 -0.003 0.000 0.268 95 T C 2.029 176.747 174.700 0.030 0.000 1.037 95 T CA 1.953 64.072 62.100 0.033 0.000 1.144 95 T CB -0.523 68.367 68.868 0.035 0.000 0.864 95 T HN 0.731 nan 8.240 nan 0.000 0.444 96 Q N 0.563 120.379 119.800 0.026 0.000 2.050 96 Q HA -0.048 4.290 4.340 -0.003 0.000 0.202 96 Q C 2.482 178.496 176.000 0.023 0.000 0.980 96 Q CA 1.337 57.154 55.803 0.024 0.000 0.840 96 Q CB -1.283 27.467 28.738 0.020 0.000 0.898 96 Q HN 0.506 nan 8.270 nan 0.000 0.424 97 V N 1.839 121.766 119.914 0.022 0.000 2.343 97 V HA -0.225 3.893 4.120 -0.003 0.000 0.247 97 V C 2.529 178.637 176.094 0.024 0.000 1.051 97 V CA 1.288 63.600 62.300 0.020 0.000 1.036 97 V CB -0.527 31.307 31.823 0.018 0.000 0.654 97 V HN 0.233 nan 8.190 nan 0.000 0.451 98 I N 0.826 121.413 120.570 0.027 0.000 2.142 98 I HA -0.260 3.908 4.170 -0.003 0.000 0.240 98 I C 2.488 178.624 176.117 0.032 0.000 1.078 98 I CA 1.921 63.239 61.300 0.031 0.000 1.343 98 I CB -1.670 36.351 38.000 0.035 0.000 1.046 98 I HN 0.484 nan 8.210 nan 0.000 0.405 99 N N 1.141 119.861 118.700 0.033 0.000 2.149 99 N HA -0.205 4.533 4.740 -0.003 0.000 0.188 99 N C 1.950 177.478 175.510 0.029 0.000 1.019 99 N CA 2.230 55.300 53.050 0.034 0.000 0.857 99 N CB 0.140 38.647 38.487 0.034 0.000 0.997 99 N HN 0.462 nan 8.380 nan 0.000 0.426 100 S N -0.780 114.936 115.700 0.025 0.000 2.446 100 S HA 0.087 4.555 4.470 -0.003 0.000 0.225 100 S C 1.485 176.098 174.600 0.021 0.000 1.016 100 S CA 0.470 58.683 58.200 0.022 0.000 0.943 100 S CB 0.106 63.318 63.200 0.019 0.000 0.786 100 S HN 0.257 nan 8.310 nan 0.000 0.508 101 K N 1.161 121.575 120.400 0.022 0.000 2.438 101 K HA 0.204 4.522 4.320 -0.003 0.000 0.205 101 K C 0.068 176.682 176.600 0.024 0.000 1.033 101 K CA -0.047 56.253 56.287 0.021 0.000 1.089 101 K CB 0.977 33.488 32.500 0.019 0.000 0.857 101 K HN 0.325 nan 8.250 nan 0.000 0.522 102 T N 2.180 116.750 114.554 0.027 0.000 2.870 102 T HA 0.132 4.480 4.350 -0.003 0.000 0.300 102 T C -1.603 173.112 174.700 0.026 0.000 0.989 102 T CA -1.468 60.649 62.100 0.029 0.000 1.139 102 T CB 0.863 69.751 68.868 0.032 0.000 0.920 102 T HN 0.035 nan 8.240 nan 0.000 0.537 103 P HA 0.223 nan 4.420 nan 0.000 0.255 103 P C -0.160 177.154 177.300 0.023 0.000 1.248 103 P CA 0.019 63.132 63.100 0.021 0.000 0.807 103 P CB 0.209 31.920 31.700 0.018 0.000 1.150 104 L N 0.709 121.948 121.223 0.027 0.000 2.275 104 L HA 0.341 4.679 4.340 -0.003 0.000 0.288 104 L C 0.872 177.774 176.870 0.054 0.000 1.046 104 L CA -0.943 53.920 54.840 0.038 0.000 0.805 104 L CB 1.279 43.359 42.059 0.035 0.000 1.193 104 L HN -0.132 nan 8.230 nan 0.000 0.426 105 K N 2.468 122.902 120.400 0.057 0.000 2.451 105 K HA 0.016 4.334 4.320 -0.003 0.000 0.280 105 K C 0.367 177.014 176.600 0.078 0.000 1.020 105 K CA -0.086 56.233 56.287 0.053 0.000 1.008 105 K CB 0.718 33.240 32.500 0.037 0.000 0.917 105 K HN 0.585 nan 8.250 nan 0.000 0.478 106 S N 3.743 119.484 115.700 0.069 0.000 2.642 106 S HA -0.171 4.297 4.470 -0.003 0.000 0.308 106 S C -0.609 174.060 174.600 0.115 0.000 1.255 106 S CA -0.134 58.122 58.200 0.093 0.000 1.057 106 S CB -0.026 63.212 63.200 0.065 0.000 0.785 106 S HN 0.465 nan 8.310 nan 0.000 0.500 107 Y N 7.127 127.455 120.300 0.047 0.000 2.377 107 Y HA 0.347 4.895 4.550 -0.003 0.000 0.330 107 Y C -1.636 174.294 175.900 0.050 0.000 1.108 107 Y CA -1.938 56.196 58.100 0.057 0.000 1.308 107 Y CB 0.600 39.109 38.460 0.081 0.000 1.216 107 Y HN 0.542 nan 8.280 nan 0.000 0.518 108 P HA -0.006 nan 4.420 nan 0.000 0.267 108 P C -0.270 177.003 177.300 -0.046 0.000 1.209 108 P CA 0.461 63.419 63.100 -0.236 0.000 0.763 108 P CB 0.733 32.205 31.700 -0.380 0.000 0.816 109 L N 2.367 123.608 121.223 0.030 0.000 2.685 109 L HA 0.121 4.459 4.340 -0.003 0.000 0.233 109 L C 1.127 178.002 176.870 0.008 0.000 1.173 109 L CA 0.269 55.164 54.840 0.091 0.000 0.961 109 L CB -0.423 41.698 42.059 0.104 0.000 1.217 109 L HN 0.406 nan 8.230 nan 0.000 0.478 110 D N 0.262 120.611 120.400 -0.084 0.000 2.520 110 D HA 0.086 4.724 4.640 -0.003 0.000 0.223 110 D C 0.569 176.698 176.300 -0.284 0.000 1.186 110 D CA -0.185 53.737 54.000 -0.129 0.000 0.821 110 D CB 0.235 41.006 40.800 -0.047 0.000 1.072 110 D HN 0.363 nan 8.370 nan 0.000 0.518 111 I N -2.162 118.184 120.570 -0.374 0.000 2.797 111 I HA 0.420 4.588 4.170 -0.003 0.000 0.310 111 I C 0.380 176.145 176.117 -0.587 0.000 0.990 111 I CA -0.609 60.437 61.300 -0.424 0.000 1.228 111 I CB 1.379 39.091 38.000 -0.481 0.000 1.406 111 I HN -0.227 nan 8.210 nan 0.000 0.534 112 H N 1.231 120.293 119.070 -0.014 0.000 3.051 112 H HA 0.144 4.698 4.556 -0.003 0.000 0.218 112 H C 0.049 175.503 175.328 0.209 0.000 0.898 112 H CA -0.234 55.926 56.048 0.186 0.000 0.989 112 H CB -0.030 29.799 29.762 0.112 0.000 1.343 112 H HN 0.701 nan 8.280 nan 0.000 0.499 113 N N 1.761 120.579 118.700 0.198 0.000 2.356 113 N HA -0.071 4.667 4.740 -0.003 0.000 0.252 113 N C 1.459 177.100 175.510 0.217 0.000 1.241 113 N CA 0.235 53.379 53.050 0.158 0.000 0.861 113 N CB 1.084 39.617 38.487 0.076 0.000 1.075 113 N HN -0.143 nan 8.380 nan 0.000 0.461 114 V N 2.418 122.458 119.914 0.210 0.000 2.287 114 V HA -0.285 3.833 4.120 -0.003 0.000 0.248 114 V C 2.232 178.425 176.094 0.166 0.000 1.053 114 V CA 1.645 64.075 62.300 0.216 0.000 1.027 114 V CB -0.658 31.258 31.823 0.156 0.000 0.646 114 V HN 0.738 nan 8.190 nan 0.000 0.447 115 Q N -0.332 119.530 119.800 0.103 0.000 2.135 115 Q HA -0.225 4.113 4.340 -0.003 0.000 0.204 115 Q C 2.061 178.098 176.000 0.063 0.000 0.981 115 Q CA 1.764 57.609 55.803 0.069 0.000 0.856 115 Q CB -0.628 28.136 28.738 0.044 0.000 0.902 115 Q HN 0.658 nan 8.270 nan 0.000 0.425 116 D N -0.204 120.218 120.400 0.037 0.000 2.084 116 D HA -0.151 4.487 4.640 -0.003 0.000 0.194 116 D C 1.906 178.199 176.300 -0.013 0.000 0.990 116 D CA 1.045 55.023 54.000 -0.036 0.000 0.826 116 D CB -0.339 40.383 40.800 -0.129 0.000 0.971 116 D HN 0.364 nan 8.370 nan 0.000 0.453 117 H N -0.090 119.039 119.070 0.097 0.000 2.352 117 H HA -0.082 4.472 4.556 -0.003 0.000 0.299 117 H C 2.205 177.625 175.328 0.154 0.000 1.097 117 H CA 0.581 56.739 56.048 0.183 0.000 1.311 117 H CB -0.294 29.585 29.762 0.196 0.000 1.377 117 H HN 0.078 nan 8.280 nan 0.000 0.504 118 L N 1.384 122.738 121.223 0.217 0.000 2.042 118 L HA -0.184 4.154 4.340 -0.003 0.000 0.210 118 L C 2.301 179.236 176.870 0.108 0.000 1.076 118 L CA 1.687 56.601 54.840 0.123 0.000 0.749 118 L CB -0.537 41.567 42.059 0.075 0.000 0.893 118 L HN 0.135 nan 8.230 nan 0.000 0.432 119 K N -1.139 119.316 120.400 0.092 0.000 2.057 119 K HA -0.124 4.194 4.320 -0.003 0.000 0.206 119 K C 1.943 178.599 176.600 0.093 0.000 1.050 119 K CA 0.943 57.273 56.287 0.072 0.000 0.935 119 K CB -0.073 32.450 32.500 0.039 0.000 0.715 119 K HN 0.208 nan 8.250 nan 0.000 0.439 120 E N 1.075 121.339 120.200 0.106 0.000 2.077 120 E HA -0.152 4.196 4.350 -0.003 0.000 0.193 120 E C 2.101 178.873 176.600 0.288 0.000 0.989 120 E CA 1.018 57.497 56.400 0.132 0.000 0.800 120 E CB -0.160 29.549 29.700 0.016 0.000 0.746 120 E HN 0.298 nan 8.360 nan 0.000 0.452 121 L N 0.384 121.803 121.223 0.326 0.000 2.056 121 L HA -0.131 4.207 4.340 -0.003 0.000 0.207 121 L C 2.571 179.597 176.870 0.259 0.000 1.078 121 L CA 1.051 56.078 54.840 0.312 0.000 0.749 121 L CB -0.569 41.591 42.059 0.167 0.000 0.901 121 L HN 0.054 nan 8.230 nan 0.000 0.433 122 A N 0.135 123.046 122.820 0.152 0.000 1.917 122 A HA -0.277 4.041 4.320 -0.003 0.000 0.219 122 A C 1.912 179.595 177.584 0.165 0.000 1.182 122 A CA 2.263 54.379 52.037 0.131 0.000 0.633 122 A CB -0.617 18.439 19.000 0.094 0.000 0.819 122 A HN 0.380 nan 8.150 nan 0.000 0.448 123 D N -0.542 119.946 120.400 0.147 0.000 2.084 123 D HA -0.135 4.503 4.640 -0.003 0.000 0.194 123 D C 2.233 178.613 176.300 0.132 0.000 0.990 123 D CA 1.218 55.289 54.000 0.119 0.000 0.826 123 D CB -0.337 40.519 40.800 0.092 0.000 0.971 123 D HN 0.285 nan 8.370 nan 0.000 0.453 124 R N 0.018 120.624 120.500 0.177 0.000 2.081 124 R HA -0.124 4.214 4.340 -0.003 0.000 0.235 124 R C 2.401 178.751 176.300 0.084 0.000 1.131 124 R CA 0.763 56.942 56.100 0.132 0.000 0.960 124 R CB -1.226 29.175 30.300 0.168 0.000 0.856 124 R HN 0.372 nan 8.270 nan 0.000 0.436 125 Y N 1.236 121.546 120.300 0.016 0.000 2.224 125 Y HA -0.130 4.419 4.550 -0.003 0.000 0.289 125 Y C 2.573 178.454 175.900 -0.032 0.000 1.146 125 Y CA 1.245 59.330 58.100 -0.024 0.000 1.182 125 Y CB -0.586 37.880 38.460 0.011 0.000 0.983 125 Y HN 0.127 nan 8.280 nan 0.000 0.524 126 A N 0.077 122.988 122.820 0.151 0.000 1.902 126 A HA -0.174 4.144 4.320 -0.003 0.000 0.217 126 A C 2.279 179.880 177.584 0.028 0.000 1.181 126 A CA 1.767 53.852 52.037 0.080 0.000 0.623 126 A CB -1.026 18.022 19.000 0.080 0.000 0.818 126 A HN 0.460 nan 8.150 nan 0.000 0.443 127 I N -0.386 120.197 120.570 0.022 0.000 2.127 127 I HA -0.242 3.926 4.170 -0.003 0.000 0.241 127 I C 2.377 178.474 176.117 -0.032 0.000 1.075 127 I CA 1.491 62.790 61.300 -0.000 0.000 1.334 127 I CB -0.416 37.587 38.000 0.005 0.000 1.040 127 I HN 0.171 nan 8.210 nan 0.000 0.405 128 V N 0.988 120.849 119.914 -0.088 0.000 2.358 128 V HA -0.272 3.846 4.120 -0.003 0.000 0.246 128 V C 2.695 178.716 176.094 -0.122 0.000 1.047 128 V CA 1.889 64.100 62.300 -0.148 0.000 1.035 128 V CB -1.122 30.486 31.823 -0.358 0.000 0.658 128 V HN 0.489 nan 8.190 nan 0.000 0.452 129 A N 0.802 123.552 122.820 -0.117 0.000 1.865 129 A HA -0.253 4.065 4.320 -0.003 0.000 0.217 129 A C 2.100 179.658 177.584 -0.044 0.000 1.191 129 A CA 2.211 54.198 52.037 -0.084 0.000 0.623 129 A CB -0.773 18.202 19.000 -0.041 0.000 0.826 129 A HN 0.587 nan 8.150 nan 0.000 0.444 130 N N 0.171 118.857 118.700 -0.024 0.000 2.120 130 N HA -0.160 4.578 4.740 -0.003 0.000 0.188 130 N C 1.513 177.016 175.510 -0.011 0.000 1.024 130 N CA 1.570 54.611 53.050 -0.014 0.000 0.852 130 N CB -0.494 37.991 38.487 -0.003 0.000 1.003 130 N HN 0.612 nan 8.380 nan 0.000 0.424 131 D N 0.942 121.338 120.400 -0.007 0.000 2.078 131 D HA -0.097 4.541 4.640 -0.003 0.000 0.193 131 D C 1.940 178.247 176.300 0.011 0.000 0.990 131 D CA 0.599 54.601 54.000 0.004 0.000 0.827 131 D CB -0.387 40.419 40.800 0.011 0.000 0.975 131 D HN -0.011 nan 8.370 nan 0.000 0.451 132 V N 0.701 120.632 119.914 0.029 0.000 2.490 132 V HA -0.185 3.933 4.120 -0.003 0.000 0.250 132 V C 2.659 178.753 176.094 -0.001 0.000 1.061 132 V CA 2.224 64.550 62.300 0.044 0.000 1.064 132 V CB -0.478 31.424 31.823 0.133 0.000 0.670 132 V HN 0.184 nan 8.190 nan 0.000 0.461 133 R N -0.306 120.184 120.500 -0.017 0.000 2.096 133 R HA -0.176 4.162 4.340 -0.003 0.000 0.235 133 R C 2.312 178.596 176.300 -0.026 0.000 1.127 133 R CA 1.922 58.003 56.100 -0.032 0.000 0.968 133 R CB -0.146 30.131 30.300 -0.038 0.000 0.861 133 R HN 0.494 nan 8.270 nan 0.000 0.440 134 K N -0.480 119.909 120.400 -0.018 0.000 2.167 134 K HA 0.063 4.381 4.320 -0.003 0.000 0.203 134 K C 1.937 178.527 176.600 -0.016 0.000 1.052 134 K CA 0.922 57.200 56.287 -0.016 0.000 0.956 134 K CB 0.052 32.546 32.500 -0.011 0.000 0.735 134 K HN 0.175 nan 8.250 nan 0.000 0.451 135 A N 1.455 124.267 122.820 -0.014 0.000 2.024 135 A HA -0.164 4.154 4.320 -0.003 0.000 0.220 135 A C 2.009 179.577 177.584 -0.026 0.000 1.164 135 A CA 1.213 53.239 52.037 -0.017 0.000 0.643 135 A CB -0.716 18.274 19.000 -0.015 0.000 0.806 135 A HN 0.189 nan 8.150 nan 0.000 0.451 136 I N -0.429 120.124 120.570 -0.029 0.000 2.127 136 I HA -0.256 3.912 4.170 -0.003 0.000 0.241 136 I C 2.692 178.792 176.117 -0.029 0.000 1.075 136 I CA 1.460 62.740 61.300 -0.034 0.000 1.334 136 I CB -0.744 37.233 38.000 -0.038 0.000 1.040 136 I HN 0.399 nan 8.210 nan 0.000 0.405 137 G N -0.257 108.528 108.800 -0.025 0.000 2.448 137 G HA2 -0.233 3.725 3.960 -0.003 0.000 0.218 137 G HA3 -0.233 3.725 3.960 -0.003 0.000 0.218 137 G C 1.534 176.423 174.900 -0.020 0.000 1.135 137 G CA 0.446 45.533 45.100 -0.022 0.000 0.784 137 G HN 0.470 nan 8.290 nan 0.000 0.543 138 E N 0.404 120.592 120.200 -0.019 0.000 2.358 138 E HA 0.241 4.589 4.350 -0.003 0.000 0.195 138 E C 1.268 177.856 176.600 -0.020 0.000 1.010 138 E CA 0.005 56.394 56.400 -0.017 0.000 0.856 138 E CB -0.042 29.649 29.700 -0.015 0.000 0.795 138 E HN 0.312 nan 8.360 nan 0.000 0.504 139 A N 1.268 124.074 122.820 -0.024 0.000 2.404 139 A HA 0.127 4.445 4.320 -0.003 0.000 0.273 139 A C 0.584 178.154 177.584 -0.024 0.000 1.144 139 A CA -0.339 51.682 52.037 -0.026 0.000 0.806 139 A CB 0.507 19.488 19.000 -0.032 0.000 1.080 139 A HN 0.166 nan 8.150 nan 0.000 0.509 140 K N 1.659 122.045 120.400 -0.022 0.000 2.044 140 K HA -0.062 4.256 4.320 -0.003 0.000 0.204 140 K C 0.219 176.806 176.600 -0.022 0.000 1.049 140 K CA 0.947 57.222 56.287 -0.020 0.000 0.945 140 K CB -0.109 32.380 32.500 -0.018 0.000 0.724 140 K HN 0.782 nan 8.250 nan 0.000 0.440 141 D N 1.860 122.245 120.400 -0.024 0.000 2.382 141 D HA -0.055 4.582 4.640 -0.003 0.000 0.259 141 D C 0.444 176.728 176.300 -0.027 0.000 1.224 141 D CA 0.178 54.163 54.000 -0.026 0.000 0.894 141 D CB 0.548 41.331 40.800 -0.029 0.000 1.127 141 D HN 0.042 nan 8.370 nan 0.000 0.487 142 D N 3.396 123.781 120.400 -0.024 0.000 2.106 142 D HA -0.197 4.441 4.640 -0.003 0.000 0.191 142 D C 1.057 177.342 176.300 -0.026 0.000 0.997 142 D CA 1.181 55.167 54.000 -0.024 0.000 0.834 142 D CB 0.081 40.869 40.800 -0.021 0.000 0.956 142 D HN 0.570 nan 8.370 nan 0.000 0.448 143 D N 0.095 120.479 120.400 -0.027 0.000 2.133 143 D HA -0.111 4.527 4.640 -0.003 0.000 0.195 143 D C 2.063 178.343 176.300 -0.033 0.000 0.997 143 D CA 1.180 55.163 54.000 -0.028 0.000 0.840 143 D CB -0.585 40.197 40.800 -0.028 0.000 0.947 143 D HN 0.180 nan 8.370 nan 0.000 0.452 144 T N 0.461 114.993 114.554 -0.036 0.000 2.821 144 T HA -0.069 4.279 4.350 -0.003 0.000 0.267 144 T C 1.996 176.668 174.700 -0.046 0.000 1.046 144 T CA 1.302 63.376 62.100 -0.044 0.000 1.139 144 T CB -0.236 68.605 68.868 -0.045 0.000 0.871 144 T HN 0.205 nan 8.240 nan 0.000 0.454 145 A N 1.578 124.375 122.820 -0.039 0.000 1.902 145 A HA -0.160 4.158 4.320 -0.003 0.000 0.217 145 A C 2.085 179.645 177.584 -0.040 0.000 1.181 145 A CA 2.073 54.087 52.037 -0.038 0.000 0.623 145 A CB -0.825 18.155 19.000 -0.032 0.000 0.818 145 A HN 0.497 nan 8.150 nan 0.000 0.443 146 D N -0.133 120.246 120.400 -0.034 0.000 2.084 146 D HA -0.141 4.497 4.640 -0.003 0.000 0.194 146 D C 1.756 178.038 176.300 -0.030 0.000 0.990 146 D CA 1.560 55.542 54.000 -0.029 0.000 0.826 146 D CB -0.234 40.553 40.800 -0.023 0.000 0.971 146 D HN 0.464 nan 8.370 nan 0.000 0.453 147 I N 0.105 120.655 120.570 -0.033 0.000 2.151 147 I HA -0.294 3.874 4.170 -0.003 0.000 0.243 147 I C 2.363 178.444 176.117 -0.060 0.000 1.080 147 I CA 0.895 62.176 61.300 -0.032 0.000 1.339 147 I CB -0.292 37.680 38.000 -0.047 0.000 1.039 147 I HN 0.161 nan 8.210 nan 0.000 0.409 148 L N -0.224 120.951 121.223 -0.079 0.000 2.141 148 L HA -0.172 4.165 4.340 -0.003 0.000 0.209 148 L C 2.582 179.396 176.870 -0.093 0.000 1.094 148 L CA 1.331 56.112 54.840 -0.098 0.000 0.763 148 L CB -0.905 41.107 42.059 -0.078 0.000 0.908 148 L HN 0.271 nan 8.230 nan 0.000 0.437 149 T N -0.006 114.505 114.554 -0.071 0.000 2.737 149 T HA -0.143 4.205 4.350 -0.003 0.000 0.265 149 T C 2.081 176.728 174.700 -0.088 0.000 1.038 149 T CA 1.284 63.341 62.100 -0.071 0.000 1.144 149 T CB -0.224 68.613 68.868 -0.051 0.000 0.866 149 T HN 0.435 nan 8.240 nan 0.000 0.434 150 A N 1.557 124.339 122.820 -0.063 0.000 1.908 150 A HA 0.099 4.417 4.320 -0.003 0.000 0.218 150 A C 2.641 180.112 177.584 -0.188 0.000 1.181 150 A CA 1.947 53.967 52.037 -0.028 0.000 0.627 150 A CB -1.137 17.914 19.000 0.086 0.000 0.818 150 A HN 0.513 nan 8.150 nan 0.000 0.445 151 A N -0.925 121.666 122.820 -0.382 0.000 1.898 151 A HA -0.076 4.242 4.320 -0.003 0.000 0.216 151 A C 2.491 179.834 177.584 -0.401 0.000 1.181 151 A CA 2.134 53.686 52.037 -0.809 0.000 0.620 151 A CB -1.007 17.721 19.000 -0.452 0.000 0.819 151 A HN 0.605 nan 8.150 nan 0.000 0.442 152 S N -0.631 114.940 115.700 -0.215 0.000 2.359 152 S HA -0.248 4.220 4.470 -0.003 0.000 0.224 152 S C 2.195 176.665 174.600 -0.216 0.000 1.035 152 S CA 1.836 59.938 58.200 -0.163 0.000 1.018 152 S CB -0.371 62.766 63.200 -0.106 0.000 0.876 152 S HN 0.557 nan 8.310 nan 0.000 0.448 153 R N 0.772 121.151 120.500 -0.202 0.000 2.119 153 R HA -0.119 4.219 4.340 -0.003 0.000 0.246 153 R C 1.844 177.964 176.300 -0.300 0.000 1.146 153 R CA 2.232 58.215 56.100 -0.194 0.000 0.962 153 R CB -0.449 29.772 30.300 -0.131 0.000 0.863 153 R HN 0.410 nan 8.270 nan 0.000 0.442 154 D N -0.458 119.694 120.400 -0.413 0.000 2.123 154 D HA -0.091 4.547 4.640 -0.003 0.000 0.200 154 D C 1.841 177.414 176.300 -1.212 0.000 0.976 154 D CA 0.923 54.456 54.000 -0.778 0.000 0.831 154 D CB -0.086 40.352 40.800 -0.604 0.000 0.974 154 D HN 0.150 nan 8.370 nan 0.000 0.469 155 L N 0.847 121.624 121.223 -0.744 0.000 2.083 155 L HA -0.170 4.168 4.340 -0.003 0.000 0.209 155 L C 1.761 178.450 176.870 -0.301 0.000 1.083 155 L CA 1.258 55.795 54.840 -0.504 0.000 0.752 155 L CB -0.155 41.717 42.059 -0.312 0.000 0.899 155 L HN -0.092 nan 8.230 nan 0.000 0.433 156 D N -0.698 119.546 120.400 -0.260 0.000 2.178 156 D HA -0.188 4.450 4.640 -0.003 0.000 0.202 156 D C 2.131 178.384 176.300 -0.078 0.000 0.974 156 D CA 0.890 54.814 54.000 -0.127 0.000 0.841 156 D CB -0.004 40.722 40.800 -0.122 0.000 0.953 156 D HN 0.240 nan 8.370 nan 0.000 0.478 157 K N -0.239 120.032 120.400 -0.216 0.000 2.057 157 K HA -0.113 4.205 4.320 -0.003 0.000 0.206 157 K C 1.786 178.329 176.600 -0.094 0.000 1.050 157 K CA 0.806 57.032 56.287 -0.101 0.000 0.935 157 K CB -0.068 32.270 32.500 -0.269 0.000 0.715 157 K HN -0.039 nan 8.250 nan 0.000 0.439 158 F N 1.369 121.087 119.950 -0.387 0.000 2.146 158 F HA -0.144 4.381 4.527 -0.003 0.000 0.298 158 F C 2.190 177.831 175.800 -0.265 0.000 1.096 158 F CA 0.445 58.035 58.000 -0.684 0.000 1.275 158 F CB -1.263 37.091 39.000 -1.077 0.000 1.008 158 F HN 0.067 nan 8.300 nan 0.000 0.480 159 L N -0.242 121.043 121.223 0.104 0.000 2.012 159 L HA -0.230 4.108 4.340 -0.003 0.000 0.210 159 L C 2.291 179.285 176.870 0.207 0.000 1.073 159 L CA 1.850 56.771 54.840 0.135 0.000 0.748 159 L CB -1.284 40.861 42.059 0.144 0.000 0.891 159 L HN 0.331 nan 8.230 nan 0.000 0.431 160 W N -0.406 120.930 121.300 0.061 0.000 2.338 160 W HA -0.265 4.393 4.660 -0.003 0.000 0.304 160 W C 2.216 178.908 176.519 0.289 0.000 1.212 160 W CA 1.567 58.988 57.345 0.127 0.000 1.264 160 W CB -0.792 28.718 29.460 0.084 0.000 1.142 160 W HN 0.181 nan 8.180 nan 0.000 0.512 161 F N 0.603 120.438 119.950 -0.191 0.000 2.134 161 F HA -0.170 4.356 4.527 -0.003 0.000 0.299 161 F C 2.382 178.099 175.800 -0.137 0.000 1.097 161 F CA 1.394 59.209 58.000 -0.309 0.000 1.264 161 F CB -1.308 37.714 39.000 0.036 0.000 1.001 161 F HN -0.113 nan 8.300 nan 0.000 0.479 162 I N -0.315 120.357 120.570 0.170 0.000 2.142 162 I HA -0.284 3.884 4.170 -0.003 0.000 0.240 162 I C 2.292 178.426 176.117 0.028 0.000 1.078 162 I CA 1.434 62.767 61.300 0.056 0.000 1.343 162 I CB -0.578 37.406 38.000 -0.027 0.000 1.046 162 I HN 0.118 nan 8.210 nan 0.000 0.405 163 E N 0.659 120.897 120.200 0.065 0.000 2.085 163 E HA -0.196 4.152 4.350 -0.003 0.000 0.194 163 E C 2.205 178.833 176.600 0.047 0.000 0.994 163 E CA 1.624 58.070 56.400 0.076 0.000 0.801 163 E CB -0.112 29.668 29.700 0.134 0.000 0.743 163 E HN 0.356 nan 8.360 nan 0.000 0.453 164 S N 0.902 116.606 115.700 0.006 0.000 2.500 164 S HA -0.056 4.412 4.470 -0.003 0.000 0.239 164 S C 1.295 175.849 174.600 -0.077 0.000 0.989 164 S CA 0.483 58.656 58.200 -0.045 0.000 0.951 164 S CB -0.077 62.999 63.200 -0.207 0.000 0.759 164 S HN 0.251 nan 8.310 nan 0.000 0.523 165 N N 0.633 119.287 118.700 -0.076 0.000 2.299 165 N HA 0.226 4.964 4.740 -0.003 0.000 0.187 165 N C -0.006 175.487 175.510 -0.027 0.000 1.099 165 N CA 0.131 53.136 53.050 -0.076 0.000 0.867 165 N CB 0.346 38.772 38.487 -0.101 0.000 0.974 165 N HN 0.391 nan 8.380 nan 0.000 0.477 166 I N 2.041 122.609 120.570 -0.003 0.000 2.471 166 I HA 0.018 4.186 4.170 -0.003 0.000 0.286 166 I C 0.924 177.050 176.117 0.015 0.000 1.079 166 I CA -0.080 61.230 61.300 0.016 0.000 1.398 166 I CB 0.721 38.740 38.000 0.031 0.000 1.403 166 I HN -0.090 nan 8.210 nan 0.000 0.530 167 E N 0.000 120.209 120.200 0.014 0.000 2.725 167 E HA 0.000 4.348 4.350 -0.003 0.000 0.291 167 E CA 0.000 56.408 56.400 0.014 0.000 0.976 167 E CB 0.000 29.707 29.700 0.012 0.000 0.812 167 E HN 0.000 nan 8.360 nan 0.000 0.440