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 2i10_1_A DATA FIRST_RESID 10 DATA SEQUENCE DDQVALQTAX ELFWRQGYEG TSITDLTKAL GINPPSLYAA FGSKRDLFEK DATA SEQUENCE TLDRYXcERT LQLEEAXVRP TAHEAVLDFL TGRVEVFTXX XXXXGcXTVQ DATA SEQUENCE AGLASGEPHH EIVDLLTAAR EQXRQTVLDR FEKALADGDL PAGTDCTALA DATA SEQUENCE RYVXAAVYGL SVEAASGAPR EELTAAAILA AQVVP 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 10 D HA 0.000 nan 4.640 nan 0.000 0.175 10 D C 0.000 176.335 176.300 0.059 0.000 2.045 10 D CA 0.000 54.022 54.000 0.036 0.000 0.868 10 D CB 0.000 40.824 40.800 0.039 0.000 0.688 11 D N -1.065 119.391 120.400 0.093 0.000 3.285 11 D HA 0.101 4.681 4.640 -0.099 0.000 0.314 11 D C 0.630 177.046 176.300 0.193 0.000 1.601 11 D CA -0.046 54.047 54.000 0.155 0.000 0.772 11 D CB 0.592 41.520 40.800 0.214 0.000 1.312 11 D HN 0.356 nan 8.370 nan 0.000 0.550 12 Q N 0.143 120.019 119.800 0.126 0.000 2.173 12 Q HA -0.181 4.099 4.340 -0.099 0.000 0.208 12 Q C 2.255 178.324 176.000 0.114 0.000 0.989 12 Q CA 2.223 58.087 55.803 0.102 0.000 0.872 12 Q CB 0.241 29.018 28.738 0.065 0.000 0.909 12 Q HN 0.371 nan 8.270 nan 0.000 0.420 13 V N -3.027 116.947 119.914 0.100 0.000 2.548 13 V HA -0.033 4.028 4.120 -0.099 0.000 0.249 13 V C 1.974 178.113 176.094 0.075 0.000 1.055 13 V CA 1.462 63.811 62.300 0.083 0.000 1.065 13 V CB -0.976 30.881 31.823 0.057 0.000 0.681 13 V HN 0.321 nan 8.190 nan 0.000 0.462 14 A N 0.930 123.811 122.820 0.103 0.000 1.902 14 A HA -0.043 4.218 4.320 -0.099 0.000 0.217 14 A C 2.251 179.815 177.584 -0.033 0.000 1.181 14 A CA 2.207 54.288 52.037 0.073 0.000 0.623 14 A CB -0.702 18.442 19.000 0.239 0.000 0.818 14 A HN 0.589 nan 8.150 nan 0.000 0.443 15 L N -1.000 120.217 121.223 -0.009 0.000 2.141 15 L HA -0.219 4.061 4.340 -0.099 0.000 0.209 15 L C 2.859 179.829 176.870 0.166 0.000 1.094 15 L CA 1.633 56.474 54.840 0.001 0.000 0.763 15 L CB -0.531 41.562 42.059 0.057 0.000 0.908 15 L HN 0.613 nan 8.230 nan 0.000 0.437 16 Q N -0.025 119.885 119.800 0.184 0.000 2.030 16 Q HA -0.219 4.062 4.340 -0.099 0.000 0.204 16 Q C 2.037 178.021 176.000 -0.027 0.000 0.986 16 Q CA 2.568 58.433 55.803 0.103 0.000 0.843 16 Q CB -0.026 28.768 28.738 0.093 0.000 0.904 16 Q HN 0.399 nan 8.270 nan 0.000 0.420 17 T N 1.160 115.699 114.554 -0.025 0.000 2.788 17 T HA -0.006 4.284 4.350 -0.099 0.000 0.268 17 T C 0.844 175.481 174.700 -0.105 0.000 1.044 17 T CA 0.618 62.680 62.100 -0.063 0.000 1.139 17 T CB -0.385 68.451 68.868 -0.053 0.000 0.867 17 T HN 0.490 nan 8.240 nan 0.000 0.454 21 L N 1.088 122.286 121.223 -0.041 0.000 2.017 21 L HA -0.015 4.266 4.340 -0.099 0.000 0.208 21 L C 1.912 178.785 176.870 0.005 0.000 1.073 21 L CA 1.850 56.636 54.840 -0.090 0.000 0.745 21 L CB -0.317 41.576 42.059 -0.276 0.000 0.894 21 L HN 0.093 nan 8.230 nan 0.000 0.432 22 F N -1.413 118.613 119.950 0.126 0.000 2.171 22 F HA -0.260 4.193 4.527 -0.122 0.000 0.300 22 F C 2.314 178.230 175.800 0.192 0.000 1.090 22 F CA 1.324 59.418 58.000 0.158 0.000 1.293 22 F CB -1.237 37.959 39.000 0.328 0.000 1.013 22 F HN 0.352 nan 8.300 nan 0.000 0.486 23 W N 1.809 123.242 121.300 0.221 0.000 2.338 23 W HA -0.243 4.359 4.660 -0.097 0.000 0.304 23 W C 2.465 179.055 176.519 0.119 0.000 1.212 23 W CA 2.120 59.548 57.345 0.139 0.000 1.264 23 W CB -0.601 28.898 29.460 0.065 0.000 1.142 23 W HN 0.078 nan 8.180 nan 0.000 0.512 24 R N 0.221 120.898 120.500 0.294 0.000 2.055 24 R HA -0.135 4.146 4.340 -0.099 0.000 0.226 24 R C 2.412 178.780 176.300 0.115 0.000 1.135 24 R CA 2.015 58.219 56.100 0.173 0.000 0.959 24 R CB -0.518 29.887 30.300 0.175 0.000 0.854 24 R HN 0.210 nan 8.270 nan 0.000 0.431 25 Q N -0.548 119.289 119.800 0.062 0.000 2.396 25 Q HA 0.211 4.492 4.340 -0.099 0.000 0.209 25 Q C 0.527 176.294 176.000 -0.388 0.000 0.906 25 Q CA 0.243 56.020 55.803 -0.043 0.000 0.927 25 Q CB 1.217 29.924 28.738 -0.052 0.000 1.069 25 Q HN 0.518 nan 8.270 nan 0.000 0.523 26 G N 0.899 109.536 108.800 -0.272 0.000 2.752 26 G HA2 -0.385 3.516 3.960 -0.099 0.000 0.234 26 G HA3 -0.385 3.516 3.960 -0.099 0.000 0.234 26 G C -0.160 174.632 174.900 -0.182 0.000 1.367 26 G CA 0.195 45.072 45.100 -0.372 0.000 0.879 26 G HN 0.286 nan 8.290 nan 0.000 0.563 27 Y N 0.798 120.806 120.300 -0.487 0.000 2.153 27 Y HA 0.058 4.593 4.550 -0.025 0.000 0.289 27 Y C 2.969 178.671 175.900 -0.330 0.000 1.119 27 Y CA 2.522 60.241 58.100 -0.634 0.000 1.116 27 Y CB -0.119 37.624 38.460 -1.194 0.000 1.004 27 Y HN 0.545 nan 8.280 nan 0.000 0.501 28 E N -0.408 119.586 120.200 -0.344 0.000 2.153 28 E HA -0.108 4.183 4.350 -0.099 0.000 0.194 28 E C 2.091 178.528 176.600 -0.271 0.000 0.988 28 E CA 1.175 57.392 56.400 -0.305 0.000 0.811 28 E CB -0.624 29.018 29.700 -0.096 0.000 0.746 28 E HN 0.581 nan 8.360 nan 0.000 0.466 29 G N 0.817 109.468 108.800 -0.247 0.000 3.042 29 G HA2 -0.016 3.885 3.960 -0.099 0.000 0.212 29 G HA3 -0.016 3.885 3.960 -0.099 0.000 0.212 29 G C 0.378 175.185 174.900 -0.155 0.000 1.166 29 G CA -0.059 44.941 45.100 -0.166 0.000 0.767 29 G HN 0.029 nan 8.290 nan 0.000 0.546 30 T N 1.258 115.696 114.554 -0.193 0.000 2.799 30 T HA 0.512 4.802 4.350 -0.099 0.000 0.286 30 T C 0.308 174.916 174.700 -0.153 0.000 0.973 30 T CA -0.350 61.665 62.100 -0.142 0.000 1.035 30 T CB 1.594 70.424 68.868 -0.064 0.000 0.932 30 T HN 0.259 nan 8.240 nan 0.000 0.469 31 S N 2.899 118.533 115.700 -0.110 0.000 2.704 31 S HA 0.521 4.932 4.470 -0.099 0.000 0.305 31 S C 1.289 175.853 174.600 -0.059 0.000 1.107 31 S CA -1.001 57.151 58.200 -0.081 0.000 0.993 31 S CB 0.793 63.957 63.200 -0.059 0.000 1.110 31 S HN 0.397 nan 8.310 nan 0.000 0.534 32 I N 1.660 122.216 120.570 -0.023 0.000 2.361 32 I HA -0.141 3.970 4.170 -0.099 0.000 0.251 32 I C 2.657 178.749 176.117 -0.043 0.000 1.133 32 I CA 1.799 63.090 61.300 -0.015 0.000 1.413 32 I CB -2.069 35.949 38.000 0.030 0.000 1.073 32 I HN 0.939 nan 8.210 nan 0.000 0.424 33 T N -1.484 113.049 114.554 -0.035 0.000 2.821 33 T HA -0.127 4.164 4.350 -0.099 0.000 0.267 33 T C 1.501 176.171 174.700 -0.052 0.000 1.046 33 T CA 1.066 63.143 62.100 -0.038 0.000 1.139 33 T CB -0.341 68.511 68.868 -0.025 0.000 0.871 33 T HN 0.199 nan 8.240 nan 0.000 0.454 34 D N 1.633 121.994 120.400 -0.065 0.000 2.117 34 D HA 0.011 4.592 4.640 -0.099 0.000 0.197 34 D C 2.131 178.369 176.300 -0.103 0.000 0.987 34 D CA 0.787 54.738 54.000 -0.082 0.000 0.829 34 D CB -0.376 40.364 40.800 -0.100 0.000 0.961 34 D HN 0.348 nan 8.370 nan 0.000 0.460 35 L N 0.808 121.960 121.223 -0.117 0.000 2.072 35 L HA -0.122 4.159 4.340 -0.099 0.000 0.205 35 L C 2.690 179.506 176.870 -0.092 0.000 1.079 35 L CA 1.508 56.265 54.840 -0.138 0.000 0.752 35 L CB -0.698 41.280 42.059 -0.136 0.000 0.906 35 L HN 0.133 nan 8.230 nan 0.000 0.436 36 T N -2.287 112.224 114.554 -0.071 0.000 2.821 36 T HA -0.229 4.062 4.350 -0.099 0.000 0.267 36 T C 1.813 176.486 174.700 -0.044 0.000 1.046 36 T CA 1.386 63.454 62.100 -0.054 0.000 1.139 36 T CB -0.205 68.627 68.868 -0.060 0.000 0.871 36 T HN 0.083 nan 8.240 nan 0.000 0.454 37 K N 1.973 122.344 120.400 -0.048 0.000 2.228 37 K HA 0.336 4.597 4.320 -0.099 0.000 0.202 37 K C 2.274 178.848 176.600 -0.042 0.000 1.051 37 K CA 1.038 57.301 56.287 -0.039 0.000 0.960 37 K CB -0.688 31.790 32.500 -0.037 0.000 0.743 37 K HN 0.383 nan 8.250 nan 0.000 0.458 38 A N 0.098 122.883 122.820 -0.059 0.000 1.903 38 A HA 0.078 4.339 4.320 -0.099 0.000 0.213 38 A C 1.700 179.254 177.584 -0.050 0.000 1.185 38 A CA 0.865 52.865 52.037 -0.062 0.000 0.628 38 A CB -0.291 18.654 19.000 -0.092 0.000 0.830 38 A HN 0.258 nan 8.150 nan 0.000 0.446 39 L N -0.630 120.564 121.223 -0.048 0.000 2.492 39 L HA 0.229 4.510 4.340 -0.099 0.000 0.223 39 L C 1.724 178.593 176.870 -0.001 0.000 1.132 39 L CA 1.025 55.854 54.840 -0.019 0.000 0.850 39 L CB -0.707 41.350 42.059 -0.002 0.000 0.966 39 L HN 0.580 nan 8.230 nan 0.000 0.454 40 G N 0.860 109.653 108.800 -0.012 0.000 2.225 40 G HA2 -0.295 3.606 3.960 -0.099 0.000 0.267 40 G HA3 -0.295 3.606 3.960 -0.099 0.000 0.267 40 G C 0.319 175.218 174.900 -0.003 0.000 1.024 40 G CA 0.796 45.892 45.100 -0.008 0.000 0.784 40 G HN 0.501 nan 8.290 nan 0.000 0.507 41 I N -3.639 116.930 120.570 -0.003 0.000 2.689 41 I HA 0.675 4.786 4.170 -0.099 0.000 0.299 41 I C -0.366 175.734 176.117 -0.028 0.000 1.059 41 I CA -1.716 59.582 61.300 -0.003 0.000 1.055 41 I CB 1.675 39.689 38.000 0.024 0.000 1.243 41 I HN -0.125 nan 8.210 nan 0.000 0.425 42 N N 5.226 123.904 118.700 -0.036 0.000 2.482 42 N HA 0.262 4.943 4.740 -0.099 0.000 0.260 42 N C -1.945 173.496 175.510 -0.114 0.000 1.236 42 N CA -2.084 50.932 53.050 -0.056 0.000 0.938 42 N CB 0.329 38.795 38.487 -0.035 0.000 1.128 42 N HN 0.461 nan 8.380 nan 0.000 0.448 43 P HA -0.089 nan 4.420 nan 0.000 0.216 43 P C -1.313 175.667 177.300 -0.533 0.000 1.153 43 P CA 1.643 64.494 63.100 -0.414 0.000 0.858 43 P CB -0.602 30.914 31.700 -0.306 0.000 0.789 44 P HA -0.134 nan 4.420 nan 0.000 0.216 44 P C 1.935 179.228 177.300 -0.012 0.000 1.150 44 P CA 1.657 64.776 63.100 0.033 0.000 0.837 44 P CB -0.463 31.276 31.700 0.065 0.000 0.786 45 S N -1.016 114.647 115.700 -0.061 0.000 2.356 45 S HA -0.143 4.268 4.470 -0.099 0.000 0.223 45 S C 1.793 176.350 174.600 -0.072 0.000 1.032 45 S CA 0.884 59.051 58.200 -0.055 0.000 1.005 45 S CB -1.111 62.062 63.200 -0.044 0.000 0.867 45 S HN 0.012 nan 8.310 nan 0.000 0.449 46 L N 0.087 121.250 121.223 -0.099 0.000 2.042 46 L HA -0.142 4.139 4.340 -0.099 0.000 0.210 46 L C 2.052 178.958 176.870 0.060 0.000 1.076 46 L CA 1.686 56.530 54.840 0.007 0.000 0.749 46 L CB -0.419 41.579 42.059 -0.102 0.000 0.893 46 L HN 0.385 nan 8.230 nan 0.000 0.432 47 Y N -0.353 119.999 120.300 0.086 0.000 2.200 47 Y HA -0.130 4.355 4.550 -0.108 0.000 0.290 47 Y C 2.586 178.497 175.900 0.018 0.000 1.137 47 Y CA 0.634 58.775 58.100 0.068 0.000 1.163 47 Y CB -1.371 37.120 38.460 0.052 0.000 0.988 47 Y HN 0.267 nan 8.280 nan 0.000 0.518 48 A N 0.091 122.983 122.820 0.121 0.000 1.877 48 A HA -0.087 4.173 4.320 -0.099 0.000 0.216 48 A C 2.482 180.014 177.584 -0.087 0.000 1.186 48 A CA 2.120 54.167 52.037 0.017 0.000 0.620 48 A CB -1.169 17.824 19.000 -0.011 0.000 0.822 48 A HN 0.378 nan 8.150 nan 0.000 0.443 49 A N -1.927 120.746 122.820 -0.246 0.000 1.898 49 A HA 0.273 4.534 4.320 -0.099 0.000 0.214 49 A C 1.633 178.857 177.584 -0.600 0.000 1.183 49 A CA 1.492 53.170 52.037 -0.598 0.000 0.622 49 A CB -0.336 17.995 19.000 -1.116 0.000 0.824 49 A HN 0.514 nan 8.150 nan 0.000 0.444 50 F N -2.223 117.784 119.950 0.094 0.000 2.778 50 F HA 0.465 4.933 4.527 -0.097 0.000 0.314 50 F C 1.436 177.321 175.800 0.141 0.000 1.073 50 F CA 0.235 58.302 58.000 0.111 0.000 1.218 50 F CB 0.136 39.210 39.000 0.123 0.000 1.037 50 F HN 0.514 nan 8.300 nan 0.000 0.594 51 G N 0.708 109.702 108.800 0.324 0.000 2.482 51 G HA2 -0.110 3.791 3.960 -0.099 0.000 0.214 51 G HA3 -0.110 3.791 3.960 -0.099 0.000 0.214 51 G C -0.080 175.049 174.900 0.381 0.000 1.271 51 G CA -0.523 44.747 45.100 0.283 0.000 0.944 51 G HN 0.563 nan 8.290 nan 0.000 0.568 52 S N -0.008 115.853 115.700 0.269 0.000 2.617 52 S HA 0.450 4.861 4.470 -0.099 0.000 0.259 52 S C 1.464 176.265 174.600 0.336 0.000 1.301 52 S CA 0.767 59.138 58.200 0.286 0.000 0.984 52 S CB 1.492 64.788 63.200 0.161 0.000 0.954 52 S HN 1.061 nan 8.310 nan 0.000 0.572 53 K N 0.459 121.058 120.400 0.332 0.000 2.089 53 K HA -0.218 4.043 4.320 -0.099 0.000 0.210 53 K C 2.462 179.333 176.600 0.453 0.000 1.048 53 K CA 1.651 58.151 56.287 0.356 0.000 0.926 53 K CB -0.210 32.428 32.500 0.230 0.000 0.714 53 K HN 0.665 nan 8.250 nan 0.000 0.448 54 R N 0.294 121.024 120.500 0.383 0.000 2.075 54 R HA -0.127 4.154 4.340 -0.099 0.000 0.232 54 R C 1.610 178.043 176.300 0.221 0.000 1.126 54 R CA 1.895 58.171 56.100 0.292 0.000 0.963 54 R CB -0.037 30.365 30.300 0.169 0.000 0.858 54 R HN 0.303 nan 8.270 nan 0.000 0.435 55 D N 0.801 121.328 120.400 0.212 0.000 2.097 55 D HA -0.206 4.374 4.640 -0.099 0.000 0.195 55 D C 1.923 178.348 176.300 0.208 0.000 0.989 55 D CA 0.788 54.896 54.000 0.179 0.000 0.827 55 D CB -0.242 40.671 40.800 0.187 0.000 0.966 55 D HN 0.233 nan 8.370 nan 0.000 0.456 56 L N 0.192 121.585 121.223 0.283 0.000 2.012 56 L HA -0.203 4.078 4.340 -0.099 0.000 0.210 56 L C 2.382 179.427 176.870 0.292 0.000 1.073 56 L CA 1.300 56.298 54.840 0.264 0.000 0.748 56 L CB -0.363 41.865 42.059 0.282 0.000 0.891 56 L HN -0.066 nan 8.230 nan 0.000 0.431 57 F N 1.508 121.529 119.950 0.118 0.000 2.069 57 F HA -0.260 4.235 4.527 -0.054 0.000 0.298 57 F C 2.512 178.231 175.800 -0.134 0.000 1.113 57 F CA 2.021 59.899 58.000 -0.204 0.000 1.214 57 F CB -0.411 38.321 39.000 -0.447 0.000 0.978 57 F HN 0.193 nan 8.300 nan 0.000 0.474 58 E N 0.102 120.222 120.200 -0.133 0.000 2.118 58 E HA -0.253 4.038 4.350 -0.099 0.000 0.195 58 E C 2.168 178.689 176.600 -0.131 0.000 0.992 58 E CA 1.514 57.790 56.400 -0.206 0.000 0.804 58 E CB -0.346 29.308 29.700 -0.077 0.000 0.741 58 E HN 0.490 nan 8.360 nan 0.000 0.458 59 K N 0.371 120.759 120.400 -0.019 0.000 2.026 59 K HA -0.081 4.180 4.320 -0.099 0.000 0.208 59 K C 2.359 178.954 176.600 -0.008 0.000 1.048 59 K CA 1.613 57.910 56.287 0.016 0.000 0.929 59 K CB -0.144 32.418 32.500 0.103 0.000 0.713 59 K HN 0.034 nan 8.250 nan 0.000 0.439 60 T N 1.962 116.530 114.554 0.023 0.000 2.746 60 T HA -0.095 4.196 4.350 -0.099 0.000 0.267 60 T C 1.847 176.603 174.700 0.093 0.000 1.039 60 T CA 0.974 63.149 62.100 0.124 0.000 1.142 60 T CB -0.138 68.893 68.868 0.273 0.000 0.866 60 T HN 0.100 nan 8.240 nan 0.000 0.444 61 L N 0.610 121.756 121.223 -0.128 0.000 2.027 61 L HA -0.107 4.174 4.340 -0.099 0.000 0.206 61 L C 2.517 179.340 176.870 -0.077 0.000 1.074 61 L CA 1.486 56.228 54.840 -0.163 0.000 0.745 61 L CB -0.499 41.300 42.059 -0.434 0.000 0.898 61 L HN 0.235 nan 8.230 nan 0.000 0.433 62 D N -0.456 119.884 120.400 -0.100 0.000 2.218 62 D HA -0.219 4.362 4.640 -0.099 0.000 0.204 62 D C 2.228 178.472 176.300 -0.095 0.000 0.976 62 D CA 0.709 54.663 54.000 -0.077 0.000 0.853 62 D CB 0.181 40.941 40.800 -0.068 0.000 0.939 62 D HN -0.048 nan 8.370 nan 0.000 0.481 63 R N -1.043 119.366 120.500 -0.151 0.000 2.090 63 R HA 0.016 4.296 4.340 -0.099 0.000 0.228 63 R C -0.199 175.836 176.300 -0.442 0.000 1.110 63 R CA 1.120 57.002 56.100 -0.362 0.000 0.973 63 R CB -0.294 29.657 30.300 -0.581 0.000 0.869 63 R HN 0.190 nan 8.270 nan 0.000 0.440 67 E N 2.661 122.932 120.200 0.120 0.000 2.180 67 E HA 0.386 4.677 4.350 -0.099 0.000 0.283 67 E C 0.072 176.697 176.600 0.042 0.000 1.061 67 E CA 0.472 56.918 56.400 0.076 0.000 0.861 67 E CB 0.302 30.054 29.700 0.087 0.000 1.056 67 E HN 0.202 nan 8.360 nan 0.000 0.407 68 R N 3.305 123.829 120.500 0.041 0.000 2.505 68 R HA 0.173 4.454 4.340 -0.099 0.000 0.284 68 R C 0.153 176.452 176.300 -0.002 0.000 1.324 68 R CA -0.179 55.927 56.100 0.011 0.000 1.432 68 R CB 0.420 30.714 30.300 -0.011 0.000 1.107 68 R HN 0.505 nan 8.270 nan 0.000 0.587 69 T N 1.213 115.750 114.554 -0.029 0.000 2.759 69 T HA -0.123 4.168 4.350 -0.099 0.000 0.269 69 T C 1.841 176.500 174.700 -0.067 0.000 1.042 69 T CA 0.994 63.057 62.100 -0.062 0.000 1.140 69 T CB 0.120 68.955 68.868 -0.055 0.000 0.864 69 T HN 0.133 nan 8.240 nan 0.000 0.455 70 L N 1.689 122.884 121.223 -0.047 0.000 2.046 70 L HA -0.081 4.200 4.340 -0.099 0.000 0.208 70 L C 2.788 179.634 176.870 -0.040 0.000 1.077 70 L CA 1.543 56.357 54.840 -0.044 0.000 0.747 70 L CB -0.987 41.050 42.059 -0.035 0.000 0.896 70 L HN 0.367 nan 8.230 nan 0.000 0.432 71 Q N -0.965 118.820 119.800 -0.024 0.000 2.137 71 Q HA -0.141 4.140 4.340 -0.099 0.000 0.198 71 Q C 2.293 178.300 176.000 0.012 0.000 0.960 71 Q CA 0.955 56.758 55.803 0.000 0.000 0.847 71 Q CB -1.058 27.685 28.738 0.009 0.000 0.915 71 Q HN 0.372 nan 8.270 nan 0.000 0.448 72 L N 1.881 123.080 121.223 -0.039 0.000 1.971 72 L HA -0.210 4.071 4.340 -0.099 0.000 0.215 72 L C 2.198 178.926 176.870 -0.236 0.000 1.072 72 L CA 2.130 56.796 54.840 -0.289 0.000 0.758 72 L CB -0.601 41.175 42.059 -0.473 0.000 0.889 72 L HN 0.149 nan 8.230 nan 0.000 0.433 73 E N -0.708 119.393 120.200 -0.165 0.000 2.085 73 E HA -0.300 3.991 4.350 -0.099 0.000 0.194 73 E C 2.121 178.667 176.600 -0.090 0.000 0.994 73 E CA 1.451 57.774 56.400 -0.129 0.000 0.801 73 E CB -0.211 29.432 29.700 -0.096 0.000 0.743 73 E HN 0.653 nan 8.360 nan 0.000 0.453 74 E N 0.951 121.112 120.200 -0.064 0.000 2.085 74 E HA -0.154 4.137 4.350 -0.099 0.000 0.194 74 E C 0.869 177.450 176.600 -0.031 0.000 0.994 74 E CA 0.652 57.029 56.400 -0.038 0.000 0.801 74 E CB -0.013 29.672 29.700 -0.025 0.000 0.743 74 E HN 0.165 nan 8.360 nan 0.000 0.453 78 R N 2.398 122.903 120.500 0.008 0.000 2.623 78 R HA 0.236 4.517 4.340 -0.099 0.000 0.271 78 R C -1.511 174.808 176.300 0.032 0.000 1.043 78 R CA -0.903 55.211 56.100 0.023 0.000 1.083 78 R CB -0.122 30.197 30.300 0.031 0.000 0.974 78 R HN 0.294 nan 8.270 nan 0.000 0.436 79 P HA -0.054 nan 4.420 nan 0.000 0.229 79 P C 0.196 177.527 177.300 0.052 0.000 1.160 79 P CA 0.871 63.993 63.100 0.037 0.000 0.777 79 P CB 0.301 32.020 31.700 0.031 0.000 0.814 80 T N -5.066 109.530 114.554 0.070 0.000 2.932 80 T HA 0.701 4.992 4.350 -0.099 0.000 0.289 80 T C 1.212 175.987 174.700 0.126 0.000 1.039 80 T CA -0.289 61.868 62.100 0.095 0.000 1.024 80 T CB 1.989 70.923 68.868 0.109 0.000 1.090 80 T HN -0.089 nan 8.240 nan 0.000 0.496 81 A N 0.698 123.613 122.820 0.158 0.000 1.877 81 A HA -0.110 4.151 4.320 -0.099 0.000 0.216 81 A C 2.208 179.937 177.584 0.241 0.000 1.186 81 A CA 1.762 53.943 52.037 0.239 0.000 0.620 81 A CB -1.526 17.622 19.000 0.246 0.000 0.822 81 A HN 1.091 nan 8.150 nan 0.000 0.443 82 H N -0.374 118.762 119.070 0.110 0.000 2.319 82 H HA -0.173 4.324 4.556 -0.098 0.000 0.297 82 H C 2.066 177.456 175.328 0.103 0.000 1.097 82 H CA 2.166 58.273 56.048 0.098 0.000 1.285 82 H CB -0.089 29.704 29.762 0.052 0.000 1.368 82 H HN 0.676 nan 8.280 nan 0.000 0.495 83 E N -0.036 120.220 120.200 0.094 0.000 2.072 83 E HA -0.116 4.175 4.350 -0.099 0.000 0.191 83 E C 2.428 179.035 176.600 0.012 0.000 0.985 83 E CA 0.800 57.219 56.400 0.032 0.000 0.801 83 E CB -0.068 29.685 29.700 0.088 0.000 0.750 83 E HN 0.532 nan 8.360 nan 0.000 0.452 84 A N 0.521 123.372 122.820 0.053 0.000 1.869 84 A HA -0.227 4.034 4.320 -0.099 0.000 0.218 84 A C 2.425 180.058 177.584 0.082 0.000 1.203 84 A CA 1.926 53.995 52.037 0.054 0.000 0.638 84 A CB -1.008 18.022 19.000 0.051 0.000 0.831 84 A HN 0.225 nan 8.150 nan 0.000 0.450 85 V N -0.393 119.585 119.914 0.106 0.000 2.343 85 V HA -0.232 3.828 4.120 -0.099 0.000 0.247 85 V C 2.519 178.663 176.094 0.083 0.000 1.051 85 V CA 1.985 64.386 62.300 0.168 0.000 1.036 85 V CB -0.825 31.135 31.823 0.228 0.000 0.654 85 V HN 0.607 nan 8.190 nan 0.000 0.451 86 L N 0.329 121.506 121.223 -0.075 0.000 2.012 86 L HA -0.195 4.086 4.340 -0.099 0.000 0.210 86 L C 2.038 178.886 176.870 -0.037 0.000 1.073 86 L CA 2.212 56.981 54.840 -0.118 0.000 0.748 86 L CB -0.785 41.125 42.059 -0.249 0.000 0.891 86 L HN 0.295 nan 8.230 nan 0.000 0.431 87 D N -1.289 119.112 120.400 0.003 0.000 2.162 87 D HA -0.169 4.412 4.640 -0.099 0.000 0.203 87 D C 1.954 178.287 176.300 0.055 0.000 0.967 87 D CA 1.068 55.080 54.000 0.019 0.000 0.840 87 D CB -0.234 40.581 40.800 0.024 0.000 0.972 87 D HN 0.374 nan 8.370 nan 0.000 0.482 88 F N 1.690 121.599 119.950 -0.068 0.000 2.095 88 F HA -0.152 4.315 4.527 -0.099 0.000 0.298 88 F C 2.008 177.755 175.800 -0.088 0.000 1.104 88 F CA 1.274 59.224 58.000 -0.083 0.000 1.232 88 F CB -0.521 38.429 39.000 -0.082 0.000 0.987 88 F HN -0.118 nan 8.300 nan 0.000 0.475 89 L N -0.208 120.832 121.223 -0.306 0.000 2.005 89 L HA -0.200 4.081 4.340 -0.099 0.000 0.207 89 L C 2.658 179.377 176.870 -0.251 0.000 1.072 89 L CA 1.904 56.516 54.840 -0.381 0.000 0.744 89 L CB -1.414 40.541 42.059 -0.173 0.000 0.895 89 L HN 0.326 nan 8.230 nan 0.000 0.433 90 T N -2.738 111.730 114.554 -0.143 0.000 2.746 90 T HA -0.119 4.172 4.350 -0.099 0.000 0.267 90 T C 1.954 176.577 174.700 -0.127 0.000 1.039 90 T CA 1.089 63.130 62.100 -0.099 0.000 1.142 90 T CB -1.060 67.775 68.868 -0.055 0.000 0.866 90 T HN 0.384 nan 8.240 nan 0.000 0.444 91 G N 1.536 110.252 108.800 -0.140 0.000 2.446 91 G HA2 -0.205 3.696 3.960 -0.099 0.000 0.217 91 G HA3 -0.205 3.696 3.960 -0.099 0.000 0.217 91 G C 1.921 176.671 174.900 -0.250 0.000 1.168 91 G CA 0.339 45.352 45.100 -0.145 0.000 0.771 91 G HN 0.357 nan 8.290 nan 0.000 0.551 92 R N -0.013 120.254 120.500 -0.388 0.000 2.103 92 R HA -0.074 4.207 4.340 -0.099 0.000 0.242 92 R C 2.726 178.637 176.300 -0.648 0.000 1.142 92 R CA 1.247 56.980 56.100 -0.612 0.000 0.960 92 R CB -1.012 28.846 30.300 -0.735 0.000 0.858 92 R HN 0.357 nan 8.270 nan 0.000 0.439 93 V N 1.087 120.841 119.914 -0.267 0.000 2.407 93 V HA -0.208 3.853 4.120 -0.099 0.000 0.248 93 V C 2.095 178.148 176.094 -0.068 0.000 1.055 93 V CA 1.652 63.942 62.300 -0.018 0.000 1.049 93 V CB -0.426 31.419 31.823 0.036 0.000 0.662 93 V HN 0.369 nan 8.190 nan 0.000 0.455 94 E N -0.310 119.813 120.200 -0.128 0.000 2.153 94 E HA -0.174 4.117 4.350 -0.099 0.000 0.194 94 E C 2.180 178.712 176.600 -0.112 0.000 0.988 94 E CA 1.386 57.730 56.400 -0.094 0.000 0.811 94 E CB -0.096 29.552 29.700 -0.088 0.000 0.746 94 E HN 0.478 nan 8.360 nan 0.000 0.466 95 V N 0.329 120.111 119.914 -0.220 0.000 2.346 95 V HA -0.192 3.869 4.120 -0.099 0.000 0.244 95 V C 1.755 177.776 176.094 -0.123 0.000 1.037 95 V CA 1.312 63.480 62.300 -0.220 0.000 1.029 95 V CB -0.453 31.170 31.823 -0.334 0.000 0.663 95 V HN 0.210 nan 8.190 nan 0.000 0.454 96 F N 1.483 121.398 119.950 -0.058 0.000 2.236 96 F HA -0.102 4.365 4.527 -0.100 0.000 0.302 96 F C 1.591 177.369 175.800 -0.037 0.000 1.073 96 F CA 1.181 59.152 58.000 -0.048 0.000 1.336 96 F CB -1.235 37.734 39.000 -0.053 0.000 1.040 96 F HN 0.385 nan 8.300 nan 0.000 0.507 108 V N -0.065 119.850 119.914 0.001 0.000 3.102 108 V HA 0.865 4.926 4.120 -0.099 0.000 0.312 108 V C -0.877 175.304 176.094 0.146 0.000 1.135 108 V CA -1.261 61.050 62.300 0.017 0.000 1.022 108 V CB 2.110 33.941 31.823 0.013 0.000 1.056 108 V HN 0.097 nan 8.190 nan 0.000 0.436 109 Q N 1.213 121.088 119.800 0.125 0.000 2.286 109 Q HA 0.818 5.099 4.340 -0.099 0.000 0.281 109 Q C 0.032 176.145 176.000 0.189 0.000 0.897 109 Q CA 0.729 56.624 55.803 0.154 0.000 1.023 109 Q CB 0.950 29.713 28.738 0.041 0.000 1.151 109 Q HN 1.228 nan 8.270 nan 0.000 0.445 110 A N -0.474 122.545 122.820 0.333 0.000 2.589 110 A HA 0.837 5.098 4.320 -0.099 0.000 0.296 110 A C -0.778 177.003 177.584 0.330 0.000 1.062 110 A CA -0.433 51.798 52.037 0.323 0.000 0.686 110 A CB 1.393 20.480 19.000 0.145 0.000 1.282 110 A HN 0.176 nan 8.150 nan 0.000 0.404 111 G N 0.677 109.679 108.800 0.335 0.000 2.737 111 G HA2 0.511 4.412 3.960 -0.099 0.000 0.290 111 G HA3 0.511 4.412 3.960 -0.099 0.000 0.290 111 G C 0.342 175.293 174.900 0.084 0.000 1.482 111 G CA -0.371 44.801 45.100 0.121 0.000 1.017 111 G HN 0.544 nan 8.290 nan 0.000 0.529 112 L N 2.379 123.616 121.223 0.024 0.000 1.989 112 L HA -0.120 4.161 4.340 -0.099 0.000 0.211 112 L C 2.914 179.789 176.870 0.009 0.000 1.071 112 L CA 2.788 57.638 54.840 0.017 0.000 0.749 112 L CB -0.995 41.062 42.059 -0.002 0.000 0.890 112 L HN 0.601 nan 8.230 nan 0.000 0.431 113 A N -1.691 121.113 122.820 -0.026 0.000 1.898 113 A HA -0.090 4.171 4.320 -0.099 0.000 0.214 113 A C 2.296 179.867 177.584 -0.021 0.000 1.183 113 A CA 1.365 53.383 52.037 -0.033 0.000 0.622 113 A CB -0.512 18.450 19.000 -0.063 0.000 0.824 113 A HN 0.455 nan 8.150 nan 0.000 0.444 114 S N -0.630 115.037 115.700 -0.055 0.000 2.555 114 S HA 0.360 4.771 4.470 -0.099 0.000 0.230 114 S C 1.228 175.950 174.600 0.204 0.000 0.978 114 S CA 0.694 58.872 58.200 -0.035 0.000 0.934 114 S CB -0.711 62.246 63.200 -0.405 0.000 0.766 114 S HN 1.583 nan 8.310 nan 0.000 0.533 115 G N 1.603 110.522 108.800 0.198 0.000 2.741 115 G HA2 -0.242 3.659 3.960 -0.099 0.000 0.222 115 G HA3 -0.242 3.659 3.960 -0.099 0.000 0.222 115 G C -0.566 174.514 174.900 0.300 0.000 1.364 115 G CA -0.518 44.707 45.100 0.207 0.000 0.866 115 G HN 0.339 nan 8.290 nan 0.000 0.555 116 E N 1.815 122.106 120.200 0.152 0.000 2.366 116 E HA 0.443 4.734 4.350 -0.099 0.000 0.266 116 E C -1.524 174.999 176.600 -0.128 0.000 1.015 116 E CA -0.800 55.626 56.400 0.043 0.000 0.906 116 E CB 0.597 30.292 29.700 -0.009 0.000 0.979 116 E HN 0.418 nan 8.360 nan 0.000 0.443 117 P HA 0.025 nan 4.420 nan 0.000 0.271 117 P C -0.783 176.231 177.300 -0.476 0.000 1.216 117 P CA -0.029 62.428 63.100 -1.072 0.000 0.771 117 P CB 0.521 31.310 31.700 -1.519 0.000 0.864 118 H N 1.885 120.690 119.070 -0.441 0.000 2.948 118 H HA -0.072 4.434 4.556 -0.084 0.000 0.351 118 H C 1.788 176.964 175.328 -0.254 0.000 1.079 118 H CA 0.679 56.565 56.048 -0.270 0.000 1.407 118 H CB 0.538 30.151 29.762 -0.248 0.000 1.373 118 H HN 0.571 nan 8.280 nan 0.000 0.605 119 H N 1.511 120.355 119.070 -0.375 0.000 2.460 119 H HA -0.134 4.362 4.556 -0.100 0.000 0.297 119 H C 1.480 176.820 175.328 0.019 0.000 1.103 119 H CA 1.767 57.712 56.048 -0.172 0.000 1.292 119 H CB -0.074 29.562 29.762 -0.209 0.000 1.376 119 H HN 0.769 nan 8.280 nan 0.000 0.531 120 E N 0.444 120.571 120.200 -0.121 0.000 2.077 120 E HA -0.115 4.176 4.350 -0.099 0.000 0.193 120 E C 1.828 178.451 176.600 0.038 0.000 0.989 120 E CA 1.107 57.510 56.400 0.004 0.000 0.800 120 E CB 0.077 29.747 29.700 -0.050 0.000 0.746 120 E HN 0.485 nan 8.360 nan 0.000 0.452 121 I N 0.605 121.181 120.570 0.010 0.000 2.286 121 I HA -0.175 3.936 4.170 -0.099 0.000 0.245 121 I C 2.443 178.537 176.117 -0.038 0.000 1.104 121 I CA 0.821 62.120 61.300 -0.001 0.000 1.397 121 I CB -1.101 36.842 38.000 -0.095 0.000 1.072 121 I HN -0.001 nan 8.210 nan 0.000 0.417 122 V N 1.470 121.331 119.914 -0.090 0.000 2.287 122 V HA -0.298 3.762 4.120 -0.099 0.000 0.248 122 V C 2.254 178.348 176.094 0.001 0.000 1.053 122 V CA 2.076 64.340 62.300 -0.061 0.000 1.027 122 V CB -0.693 31.090 31.823 -0.066 0.000 0.646 122 V HN 0.321 nan 8.190 nan 0.000 0.447 123 D N -0.191 120.225 120.400 0.027 0.000 2.097 123 D HA -0.150 4.430 4.640 -0.099 0.000 0.195 123 D C 1.945 178.269 176.300 0.040 0.000 0.989 123 D CA 1.326 55.351 54.000 0.042 0.000 0.827 123 D CB -0.443 40.398 40.800 0.068 0.000 0.966 123 D HN 0.381 nan 8.370 nan 0.000 0.456 124 L N 0.545 121.796 121.223 0.047 0.000 2.017 124 L HA -0.111 4.170 4.340 -0.099 0.000 0.208 124 L C 2.026 178.924 176.870 0.046 0.000 1.073 124 L CA 1.552 56.421 54.840 0.048 0.000 0.745 124 L CB -0.783 41.318 42.059 0.070 0.000 0.894 124 L HN 0.028 nan 8.230 nan 0.000 0.432 125 L N -0.996 120.259 121.223 0.054 0.000 2.056 125 L HA -0.164 4.117 4.340 -0.099 0.000 0.207 125 L C 2.383 179.289 176.870 0.059 0.000 1.078 125 L CA 1.586 56.468 54.840 0.070 0.000 0.749 125 L CB -1.071 41.039 42.059 0.085 0.000 0.901 125 L HN 0.283 nan 8.230 nan 0.000 0.433 126 T N 0.121 114.700 114.554 0.041 0.000 2.684 126 T HA -0.233 4.058 4.350 -0.099 0.000 0.267 126 T C 2.006 176.728 174.700 0.037 0.000 1.036 126 T CA 1.527 63.647 62.100 0.034 0.000 1.148 126 T CB -0.277 68.605 68.868 0.023 0.000 0.863 126 T HN 0.460 nan 8.240 nan 0.000 0.436 127 A N 1.344 124.184 122.820 0.033 0.000 1.902 127 A HA 0.154 4.415 4.320 -0.099 0.000 0.217 127 A C 2.645 180.246 177.584 0.028 0.000 1.181 127 A CA 1.895 53.947 52.037 0.025 0.000 0.623 127 A CB -1.113 17.899 19.000 0.021 0.000 0.818 127 A HN 0.517 nan 8.150 nan 0.000 0.443 128 A N -0.378 122.466 122.820 0.039 0.000 1.873 128 A HA -0.136 4.125 4.320 -0.099 0.000 0.215 128 A C 2.252 179.877 177.584 0.068 0.000 1.186 128 A CA 1.424 53.487 52.037 0.044 0.000 0.616 128 A CB -0.487 18.546 19.000 0.056 0.000 0.823 128 A HN 0.523 nan 8.150 nan 0.000 0.442 129 R N -0.800 119.760 120.500 0.099 0.000 2.083 129 R HA -0.196 4.085 4.340 -0.099 0.000 0.237 129 R C 2.288 178.639 176.300 0.084 0.000 1.137 129 R CA 1.771 57.953 56.100 0.136 0.000 0.951 129 R CB -0.300 30.069 30.300 0.115 0.000 0.851 129 R HN 0.620 nan 8.270 nan 0.000 0.434 130 E N 0.933 121.164 120.200 0.051 0.000 2.072 130 E HA -0.141 4.150 4.350 -0.099 0.000 0.191 130 E C 0.743 177.347 176.600 0.007 0.000 0.985 130 E CA 0.913 57.331 56.400 0.029 0.000 0.801 130 E CB -0.102 29.611 29.700 0.021 0.000 0.750 130 E HN 0.030 nan 8.360 nan 0.000 0.452 134 Q N 0.735 120.500 119.800 -0.059 0.000 2.096 134 Q HA -0.087 4.194 4.340 -0.099 0.000 0.204 134 Q C 1.504 177.437 176.000 -0.112 0.000 0.982 134 Q CA 2.521 58.284 55.803 -0.066 0.000 0.850 134 Q CB -0.326 28.386 28.738 -0.044 0.000 0.901 134 Q HN 0.374 nan 8.270 nan 0.000 0.422 135 T N 0.668 115.136 114.554 -0.142 0.000 2.746 135 T HA -0.094 4.197 4.350 -0.099 0.000 0.267 135 T C 2.046 176.585 174.700 -0.269 0.000 1.039 135 T CA 1.374 63.362 62.100 -0.186 0.000 1.142 135 T CB -0.205 68.535 68.868 -0.213 0.000 0.866 135 T HN 0.047 nan 8.240 nan 0.000 0.444 136 V N 1.195 120.902 119.914 -0.344 0.000 2.379 136 V HA -0.051 4.010 4.120 -0.099 0.000 0.245 136 V C 2.368 178.050 176.094 -0.687 0.000 1.044 136 V CA 1.027 62.983 62.300 -0.574 0.000 1.036 136 V CB -0.589 30.905 31.823 -0.549 0.000 0.664 136 V HN 0.298 nan 8.190 nan 0.000 0.453 137 L N 0.495 121.507 121.223 -0.351 0.000 2.042 137 L HA -0.184 4.097 4.340 -0.099 0.000 0.210 137 L C 2.106 178.935 176.870 -0.070 0.000 1.076 137 L CA 2.031 56.786 54.840 -0.141 0.000 0.749 137 L CB -0.977 41.062 42.059 -0.033 0.000 0.893 137 L HN 0.322 nan 8.230 nan 0.000 0.432 138 D N -0.756 119.585 120.400 -0.099 0.000 2.104 138 D HA -0.231 4.350 4.640 -0.099 0.000 0.194 138 D C 2.294 178.575 176.300 -0.033 0.000 0.994 138 D CA 1.305 55.276 54.000 -0.049 0.000 0.830 138 D CB -0.103 40.660 40.800 -0.062 0.000 0.959 138 D HN 0.207 nan 8.370 nan 0.000 0.452 139 R N -0.003 120.430 120.500 -0.112 0.000 2.115 139 R HA -0.089 4.192 4.340 -0.099 0.000 0.230 139 R C 2.049 178.430 176.300 0.135 0.000 1.111 139 R CA 0.888 56.960 56.100 -0.047 0.000 0.976 139 R CB -0.594 29.625 30.300 -0.135 0.000 0.870 139 R HN 0.046 nan 8.270 nan 0.000 0.445 140 F N 0.686 120.640 119.950 0.006 0.000 2.146 140 F HA 0.010 4.478 4.527 -0.098 0.000 0.298 140 F C 2.149 177.958 175.800 0.015 0.000 1.096 140 F CA 1.245 59.256 58.000 0.018 0.000 1.275 140 F CB -0.931 38.085 39.000 0.027 0.000 1.008 140 F HN 0.128 nan 8.300 nan 0.000 0.480 141 E N 0.360 120.686 120.200 0.210 0.000 2.072 141 E HA -0.166 4.125 4.350 -0.099 0.000 0.191 141 E C 2.262 178.912 176.600 0.083 0.000 0.985 141 E CA 1.010 57.480 56.400 0.117 0.000 0.801 141 E CB -0.179 29.569 29.700 0.079 0.000 0.750 141 E HN 0.150 nan 8.360 nan 0.000 0.452 142 K N -0.121 120.324 120.400 0.075 0.000 2.044 142 K HA -0.186 4.075 4.320 -0.099 0.000 0.210 142 K C 1.945 178.584 176.600 0.065 0.000 1.049 142 K CA 1.462 57.783 56.287 0.056 0.000 0.927 142 K CB -0.191 32.334 32.500 0.042 0.000 0.713 142 K HN 0.167 nan 8.250 nan 0.000 0.443 143 A N 0.957 123.836 122.820 0.098 0.000 1.968 143 A HA -0.089 4.172 4.320 -0.099 0.000 0.217 143 A C 1.985 179.603 177.584 0.056 0.000 1.169 143 A CA 0.888 52.977 52.037 0.088 0.000 0.638 143 A CB -0.347 18.733 19.000 0.134 0.000 0.812 143 A HN 0.384 nan 8.150 nan 0.000 0.446 144 L N -0.664 120.593 121.223 0.056 0.000 2.109 144 L HA 0.051 4.332 4.340 -0.099 0.000 0.207 144 L C 2.576 179.461 176.870 0.024 0.000 1.086 144 L CA 1.835 56.693 54.840 0.029 0.000 0.760 144 L CB -0.423 41.655 42.059 0.032 0.000 0.910 144 L HN 0.307 nan 8.230 nan 0.000 0.437 145 A N -0.892 121.946 122.820 0.030 0.000 1.854 145 A HA -0.155 4.106 4.320 -0.099 0.000 0.214 145 A C 1.940 179.536 177.584 0.020 0.000 1.192 145 A CA 1.522 53.572 52.037 0.022 0.000 0.611 145 A CB -0.792 18.223 19.000 0.023 0.000 0.832 145 A HN 0.445 nan 8.150 nan 0.000 0.442 146 D N -1.177 119.238 120.400 0.025 0.000 2.311 146 D HA 0.104 4.685 4.640 -0.099 0.000 0.212 146 D C 1.491 177.802 176.300 0.019 0.000 0.972 146 D CA 1.556 55.569 54.000 0.022 0.000 0.887 146 D CB -0.023 40.794 40.800 0.028 0.000 0.915 146 D HN 0.672 nan 8.370 nan 0.000 0.497 147 G N 0.769 109.579 108.800 0.017 0.000 2.278 147 G HA2 -0.265 3.636 3.960 -0.099 0.000 0.210 147 G HA3 -0.265 3.636 3.960 -0.099 0.000 0.210 147 G C 0.821 175.725 174.900 0.007 0.000 1.000 147 G CA 0.458 45.564 45.100 0.010 0.000 0.635 147 G HN 0.437 nan 8.290 nan 0.000 0.495 148 D N 0.564 120.973 120.400 0.015 0.000 2.277 148 D HA 0.073 4.654 4.640 -0.099 0.000 0.208 148 D C 1.198 177.496 176.300 -0.003 0.000 0.962 148 D CA 0.270 54.278 54.000 0.013 0.000 0.865 148 D CB 0.153 40.972 40.800 0.032 0.000 0.939 148 D HN 0.454 nan 8.370 nan 0.000 0.510 149 L N 2.281 123.498 121.223 -0.009 0.000 2.275 149 L HA 0.319 4.600 4.340 -0.099 0.000 0.288 149 L C -2.209 174.641 176.870 -0.034 0.000 1.046 149 L CA -2.113 52.701 54.840 -0.043 0.000 0.805 149 L CB 1.531 43.546 42.059 -0.073 0.000 1.193 149 L HN -0.218 nan 8.230 nan 0.000 0.426 150 P HA 0.048 nan 4.420 nan 0.000 0.267 150 P C -0.358 176.925 177.300 -0.028 0.000 1.205 150 P CA -0.273 62.807 63.100 -0.032 0.000 0.765 150 P CB 0.811 32.489 31.700 -0.038 0.000 0.828 151 A N 3.156 125.965 122.820 -0.018 0.000 2.555 151 A HA 0.375 4.636 4.320 -0.099 0.000 0.233 151 A C 1.587 179.162 177.584 -0.016 0.000 1.060 151 A CA 0.992 53.022 52.037 -0.012 0.000 0.759 151 A CB -1.190 17.806 19.000 -0.007 0.000 0.995 151 A HN 0.884 nan 8.150 nan 0.000 0.506 152 G N 0.775 109.568 108.800 -0.012 0.000 2.317 152 G HA2 -0.223 3.678 3.960 -0.099 0.000 0.227 152 G HA3 -0.223 3.678 3.960 -0.099 0.000 0.227 152 G C 0.614 175.502 174.900 -0.020 0.000 1.042 152 G CA 0.416 45.508 45.100 -0.014 0.000 0.623 152 G HN 1.413 nan 8.290 nan 0.000 0.509 153 T N 2.348 116.882 114.554 -0.032 0.000 2.849 153 T HA 0.318 4.609 4.350 -0.099 0.000 0.289 153 T C 0.030 174.711 174.700 -0.033 0.000 1.010 153 T CA 1.045 63.115 62.100 -0.051 0.000 1.161 153 T CB 0.969 69.786 68.868 -0.085 0.000 0.989 153 T HN 0.368 nan 8.240 nan 0.000 0.523 154 D N 2.547 122.930 120.400 -0.028 0.000 2.422 154 D HA 0.129 4.710 4.640 -0.099 0.000 0.227 154 D C 0.781 177.093 176.300 0.019 0.000 1.190 154 D CA -0.657 53.345 54.000 0.004 0.000 0.905 154 D CB 0.090 40.897 40.800 0.012 0.000 1.034 154 D HN 0.542 nan 8.370 nan 0.000 0.507 155 C N 2.105 121.434 119.300 0.049 0.000 2.435 155 C HA -0.088 4.313 4.460 -0.099 0.000 0.279 155 C C 2.525 177.651 174.990 0.226 0.000 1.321 155 C CA 0.572 59.672 59.018 0.135 0.000 1.752 155 C CB -0.673 27.172 27.740 0.174 0.000 1.959 155 C HN 0.655 nan 8.230 nan 0.000 0.500 156 T N 1.362 116.003 114.554 0.144 0.000 2.674 156 T HA -0.132 4.159 4.350 -0.099 0.000 0.265 156 T C 2.165 176.952 174.700 0.145 0.000 1.039 156 T CA 1.844 64.023 62.100 0.132 0.000 1.150 156 T CB -0.429 68.491 68.868 0.087 0.000 0.864 156 T HN 0.630 nan 8.240 nan 0.000 0.427 157 A N 0.950 123.841 122.820 0.118 0.000 1.930 157 A HA 0.025 4.286 4.320 -0.099 0.000 0.217 157 A C 2.228 179.920 177.584 0.181 0.000 1.175 157 A CA 1.111 53.223 52.037 0.124 0.000 0.627 157 A CB -0.760 18.288 19.000 0.081 0.000 0.815 157 A HN 0.388 nan 8.150 nan 0.000 0.443 158 L N -0.296 121.029 121.223 0.170 0.000 2.046 158 L HA -0.053 4.228 4.340 -0.099 0.000 0.208 158 L C 2.689 179.856 176.870 0.495 0.000 1.077 158 L CA 2.023 56.997 54.840 0.223 0.000 0.747 158 L CB -0.697 41.328 42.059 -0.057 0.000 0.896 158 L HN 0.347 nan 8.230 nan 0.000 0.432 159 A N -0.648 122.488 122.820 0.527 0.000 1.898 159 A HA -0.233 4.028 4.320 -0.099 0.000 0.216 159 A C 2.417 180.142 177.584 0.235 0.000 1.181 159 A CA 1.618 53.883 52.037 0.381 0.000 0.620 159 A CB -0.571 18.538 19.000 0.182 0.000 0.819 159 A HN 0.419 nan 8.150 nan 0.000 0.442 160 R N -1.071 119.555 120.500 0.211 0.000 2.091 160 R HA -0.201 4.080 4.340 -0.099 0.000 0.238 160 R C 1.927 178.337 176.300 0.184 0.000 1.136 160 R CA 2.172 58.375 56.100 0.171 0.000 0.959 160 R CB -1.089 29.300 30.300 0.148 0.000 0.856 160 R HN 0.650 nan 8.270 nan 0.000 0.437 161 Y N -0.014 120.372 120.300 0.143 0.000 2.128 161 Y HA -0.072 4.419 4.550 -0.098 0.000 0.284 161 Y C 0.621 176.613 175.900 0.153 0.000 1.154 161 Y CA 1.181 59.360 58.100 0.132 0.000 1.149 161 Y CB -0.369 38.158 38.460 0.111 0.000 0.976 161 Y HN -0.103 nan 8.280 nan 0.000 0.505 165 A N 0.011 122.670 122.820 -0.268 0.000 1.883 165 A HA 0.063 4.323 4.320 -0.099 0.000 0.217 165 A C 2.141 179.648 177.584 -0.128 0.000 1.186 165 A CA 2.294 54.183 52.037 -0.246 0.000 0.624 165 A CB -1.063 17.691 19.000 -0.411 0.000 0.822 165 A HN 1.139 nan 8.150 nan 0.000 0.444 166 V N -1.323 118.500 119.914 -0.152 0.000 2.343 166 V HA -0.249 3.812 4.120 -0.099 0.000 0.247 166 V C 2.353 178.378 176.094 -0.116 0.000 1.051 166 V CA 2.146 64.332 62.300 -0.190 0.000 1.036 166 V CB -0.699 30.957 31.823 -0.278 0.000 0.654 166 V HN 0.678 nan 8.190 nan 0.000 0.451 167 Y N 0.839 121.144 120.300 0.009 0.000 2.314 167 Y HA 0.053 4.543 4.550 -0.100 0.000 0.293 167 Y C 2.458 178.321 175.900 -0.063 0.000 1.129 167 Y CA 1.230 59.328 58.100 -0.003 0.000 1.201 167 Y CB -1.066 37.398 38.460 0.007 0.000 0.999 167 Y HN 0.307 nan 8.280 nan 0.000 0.541 168 G N -0.314 108.535 108.800 0.082 0.000 2.394 168 G HA2 -0.166 3.735 3.960 -0.099 0.000 0.215 168 G HA3 -0.166 3.735 3.960 -0.099 0.000 0.215 168 G C 1.637 176.507 174.900 -0.050 0.000 1.165 168 G CA 0.661 45.767 45.100 0.011 0.000 0.784 168 G HN 0.341 nan 8.290 nan 0.000 0.535 169 L N 0.720 121.909 121.223 -0.056 0.000 2.131 169 L HA -0.065 4.216 4.340 -0.099 0.000 0.210 169 L C 3.078 179.771 176.870 -0.296 0.000 1.092 169 L CA 1.135 55.926 54.840 -0.083 0.000 0.759 169 L CB -0.302 41.764 42.059 0.011 0.000 0.903 169 L HN 0.327 nan 8.230 nan 0.000 0.435 170 S N -0.362 115.083 115.700 -0.425 0.000 2.356 170 S HA -0.145 4.265 4.470 -0.099 0.000 0.223 170 S C 1.995 176.276 174.600 -0.532 0.000 1.032 170 S CA 1.348 58.972 58.200 -0.960 0.000 1.005 170 S CB -0.119 62.808 63.200 -0.456 0.000 0.867 170 S HN 0.181 nan 8.310 nan 0.000 0.449 171 V N 2.294 122.065 119.914 -0.238 0.000 2.287 171 V HA -0.120 3.941 4.120 -0.099 0.000 0.248 171 V C 2.797 178.804 176.094 -0.146 0.000 1.053 171 V CA 1.944 64.157 62.300 -0.145 0.000 1.027 171 V CB -0.789 30.993 31.823 -0.068 0.000 0.646 171 V HN 0.417 nan 8.190 nan 0.000 0.447 172 E N 0.349 120.465 120.200 -0.139 0.000 2.058 172 E HA -0.220 4.071 4.350 -0.099 0.000 0.194 172 E C 2.376 178.904 176.600 -0.121 0.000 0.997 172 E CA 1.732 58.071 56.400 -0.103 0.000 0.801 172 E CB -0.617 29.040 29.700 -0.072 0.000 0.746 172 E HN 0.569 nan 8.360 nan 0.000 0.450 173 A N 1.183 123.883 122.820 -0.200 0.000 1.902 173 A HA -0.102 4.158 4.320 -0.099 0.000 0.217 173 A C 2.408 179.905 177.584 -0.144 0.000 1.181 173 A CA 2.229 54.159 52.037 -0.178 0.000 0.623 173 A CB -0.641 18.186 19.000 -0.290 0.000 0.818 173 A HN 0.275 nan 8.150 nan 0.000 0.443 174 A N -0.575 122.130 122.820 -0.192 0.000 2.019 174 A HA -0.039 4.222 4.320 -0.099 0.000 0.219 174 A C 2.228 179.771 177.584 -0.068 0.000 1.164 174 A CA 1.922 53.892 52.037 -0.111 0.000 0.644 174 A CB -0.609 18.324 19.000 -0.112 0.000 0.805 174 A HN 0.457 nan 8.150 nan 0.000 0.449 175 S N -1.831 113.826 115.700 -0.071 0.000 2.562 175 S HA 0.361 4.772 4.470 -0.099 0.000 0.221 175 S C 1.311 175.890 174.600 -0.035 0.000 0.975 175 S CA 0.790 58.962 58.200 -0.047 0.000 0.918 175 S CB 0.223 63.396 63.200 -0.045 0.000 0.772 175 S HN 1.602 nan 8.310 nan 0.000 0.531 176 G N 1.094 109.872 108.800 -0.036 0.000 2.154 176 G HA2 -0.070 3.830 3.960 -0.099 0.000 0.186 176 G HA3 -0.070 3.830 3.960 -0.099 0.000 0.186 176 G C 0.145 175.034 174.900 -0.018 0.000 1.000 176 G CA -0.332 44.754 45.100 -0.022 0.000 0.664 176 G HN 0.773 nan 8.290 nan 0.000 0.513 177 A N 0.665 123.470 122.820 -0.025 0.000 2.531 177 A HA 0.575 4.835 4.320 -0.099 0.000 0.236 177 A C -1.242 176.338 177.584 -0.007 0.000 1.062 177 A CA -0.066 51.961 52.037 -0.017 0.000 0.760 177 A CB -0.081 18.905 19.000 -0.023 0.000 0.995 177 A HN 0.218 nan 8.150 nan 0.000 0.501 178 P HA 0.159 nan 4.420 nan 0.000 0.271 178 P C 0.601 177.906 177.300 0.008 0.000 1.216 178 P CA -0.304 62.798 63.100 0.003 0.000 0.776 178 P CB 0.539 32.241 31.700 0.003 0.000 0.881 179 R N 2.242 122.749 120.500 0.012 0.000 2.112 179 R HA -0.233 4.048 4.340 -0.099 0.000 0.242 179 R C 1.676 177.985 176.300 0.015 0.000 1.137 179 R CA 1.787 57.898 56.100 0.018 0.000 0.944 179 R CB -0.588 29.722 30.300 0.016 0.000 0.857 179 R HN 0.601 nan 8.270 nan 0.000 0.435 180 E N 0.542 120.748 120.200 0.010 0.000 2.106 180 E HA -0.169 4.122 4.350 -0.099 0.000 0.192 180 E C 2.020 178.626 176.600 0.010 0.000 0.984 180 E CA 0.965 57.370 56.400 0.009 0.000 0.806 180 E CB 0.043 29.748 29.700 0.007 0.000 0.750 180 E HN 0.441 nan 8.360 nan 0.000 0.458 181 E N 0.578 120.784 120.200 0.010 0.000 2.077 181 E HA -0.160 4.130 4.350 -0.099 0.000 0.193 181 E C 2.169 178.776 176.600 0.012 0.000 0.989 181 E CA 0.667 57.073 56.400 0.010 0.000 0.800 181 E CB -0.007 29.697 29.700 0.007 0.000 0.746 181 E HN 0.234 nan 8.360 nan 0.000 0.452 182 L N 0.587 121.818 121.223 0.014 0.000 2.093 182 L HA -0.159 4.122 4.340 -0.099 0.000 0.208 182 L C 2.486 179.368 176.870 0.020 0.000 1.085 182 L CA 1.062 55.913 54.840 0.019 0.000 0.755 182 L CB -0.343 41.734 42.059 0.030 0.000 0.904 182 L HN 0.174 nan 8.230 nan 0.000 0.435 183 T N -0.365 114.198 114.554 0.016 0.000 2.777 183 T HA -0.113 4.178 4.350 -0.099 0.000 0.266 183 T C 1.991 176.697 174.700 0.011 0.000 1.040 183 T CA 1.200 63.305 62.100 0.009 0.000 1.141 183 T CB -0.151 68.720 68.868 0.005 0.000 0.868 183 T HN 0.432 nan 8.240 nan 0.000 0.444 184 A N 1.488 124.317 122.820 0.015 0.000 1.898 184 A HA 0.195 4.456 4.320 -0.099 0.000 0.216 184 A C 2.642 180.241 177.584 0.025 0.000 1.181 184 A CA 1.735 53.783 52.037 0.019 0.000 0.620 184 A CB -1.083 17.928 19.000 0.018 0.000 0.819 184 A HN 0.490 nan 8.150 nan 0.000 0.442 185 A N -0.018 122.816 122.820 0.024 0.000 1.908 185 A HA 0.118 4.379 4.320 -0.099 0.000 0.218 185 A C 2.500 180.104 177.584 0.034 0.000 1.181 185 A CA 2.164 54.219 52.037 0.030 0.000 0.627 185 A CB -1.020 17.994 19.000 0.024 0.000 0.818 185 A HN 1.070 nan 8.150 nan 0.000 0.445 186 A N 0.057 122.889 122.820 0.019 0.000 1.908 186 A HA -0.114 4.147 4.320 -0.099 0.000 0.218 186 A C 2.119 179.716 177.584 0.023 0.000 1.181 186 A CA 1.603 53.644 52.037 0.006 0.000 0.627 186 A CB -0.627 18.360 19.000 -0.023 0.000 0.818 186 A HN 0.525 nan 8.150 nan 0.000 0.445 187 I N -0.447 120.140 120.570 0.027 0.000 2.252 187 I HA -0.245 3.866 4.170 -0.099 0.000 0.245 187 I C 2.379 178.539 176.117 0.072 0.000 1.102 187 I CA 0.986 62.312 61.300 0.042 0.000 1.385 187 I CB -0.436 37.588 38.000 0.039 0.000 1.064 187 I HN 0.289 nan 8.210 nan 0.000 0.414 188 L N 0.799 122.063 121.223 0.068 0.000 2.012 188 L HA -0.243 4.038 4.340 -0.099 0.000 0.210 188 L C 2.905 179.846 176.870 0.118 0.000 1.073 188 L CA 1.586 56.475 54.840 0.081 0.000 0.748 188 L CB -0.752 41.346 42.059 0.066 0.000 0.891 188 L HN 0.262 nan 8.230 nan 0.000 0.431 189 A N -0.127 122.775 122.820 0.136 0.000 1.933 189 A HA -0.153 4.108 4.320 -0.099 0.000 0.218 189 A C 2.483 180.233 177.584 0.276 0.000 1.175 189 A CA 1.615 53.794 52.037 0.238 0.000 0.628 189 A CB -0.691 18.405 19.000 0.159 0.000 0.814 189 A HN 0.418 nan 8.150 nan 0.000 0.444 190 A N -0.716 122.200 122.820 0.159 0.000 2.070 190 A HA -0.188 4.073 4.320 -0.099 0.000 0.220 190 A C 1.996 179.703 177.584 0.204 0.000 1.159 190 A CA 1.467 53.573 52.037 0.114 0.000 0.656 190 A CB -0.516 18.451 19.000 -0.055 0.000 0.800 190 A HN 0.682 nan 8.150 nan 0.000 0.453 191 Q N -0.574 119.355 119.800 0.216 0.000 2.291 191 Q HA -0.103 4.178 4.340 -0.099 0.000 0.206 191 Q C 2.008 178.073 176.000 0.108 0.000 0.976 191 Q CA 1.441 57.367 55.803 0.204 0.000 0.875 191 Q CB -0.416 28.386 28.738 0.107 0.000 0.927 191 Q HN 0.730 nan 8.270 nan 0.000 0.450 192 V N -1.396 118.546 119.914 0.047 0.000 3.217 192 V HA 0.011 4.072 4.120 -0.099 0.000 0.264 192 V C 0.808 176.865 176.094 -0.061 0.000 1.135 192 V CA 0.300 62.537 62.300 -0.105 0.000 1.142 192 V CB 0.025 31.600 31.823 -0.414 0.000 0.754 192 V HN -0.046 nan 8.190 nan 0.000 0.484 193 V N 4.963 124.925 119.914 0.080 0.000 2.370 193 V HA 0.315 4.376 4.120 -0.099 0.000 0.257 193 V C -1.477 174.673 176.094 0.093 0.000 1.064 193 V CA -1.394 60.944 62.300 0.063 0.000 0.975 193 V CB 0.134 32.051 31.823 0.156 0.000 1.067 193 V HN 0.480 nan 8.190 nan 0.000 0.485 194 P HA 0.000 nan 4.420 nan 0.000 0.216 194 P CA 0.000 63.064 63.100 -0.060 0.000 0.800 194 P CB 0.000 31.654 31.700 -0.076 0.000 0.726