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 1ky9_1_A DATA FIRST_RESID 11 DATA SEQUENCE QXPSLAPXLE KVXPSVVSIN VEGSTTVNTP RXPRNFQQFF GXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXGQ QQKFXALGSG VIIDADKGYV VTNNHVVDNA DATA SEQUENCE TVIKVQLSDG RKFDAKXVGK DPRSDIALIQ IQNPKNLTAI KXADSDALRV DATA SEQUENCE GDYTVAIGNP FGLGETVTSG IVSALGRSGX XXXXYENFIQ TDAAINRGNA DATA SEQUENCE GGALVNLNGE LIGINTAILA PDGGNIGIGF AIPSNXVKNL TSQXVEYGQV DATA SEQUENCE KRGELGIXGT ELNSELAKAX KVDAQRGAFV SQVLPNSSAA KAGIKAGDVI DATA SEQUENCE TSLNGKPISS FAALRAQVGT XPVGSKLTLG LLRDGKQVNV NLE 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 11 Q HA 0.000 nan 4.340 nan 0.000 0.214 11 Q C 0.000 175.994 176.000 -0.010 0.000 1.003 11 Q CA 0.000 55.798 55.803 -0.008 0.000 1.022 11 Q CB 0.000 28.734 28.738 -0.007 0.000 1.108 14 S N -0.073 115.607 115.700 -0.033 0.000 2.565 14 S HA 0.545 5.014 4.470 -0.000 0.000 0.269 14 S C -0.341 174.241 174.600 -0.030 0.000 1.153 14 S CA -0.808 57.375 58.200 -0.028 0.000 0.835 14 S CB 0.887 64.077 63.200 -0.018 0.000 1.122 14 S HN 0.385 nan 8.310 nan 0.000 0.462 15 L N 2.494 123.701 121.223 -0.026 0.000 2.513 15 L HA 0.304 4.643 4.340 -0.000 0.000 0.222 15 L C 2.684 179.547 176.870 -0.011 0.000 1.096 15 L CA 0.758 55.584 54.840 -0.022 0.000 0.857 15 L CB -0.636 41.411 42.059 -0.020 0.000 1.026 15 L HN 0.848 nan 8.230 nan 0.000 0.469 16 A N 0.680 123.495 122.820 -0.008 0.000 1.915 16 A HA -0.126 4.194 4.320 -0.000 0.000 0.220 16 A C -1.057 176.525 177.584 -0.003 0.000 1.198 16 A CA 1.237 53.272 52.037 -0.003 0.000 0.647 16 A CB -1.868 17.130 19.000 -0.002 0.000 0.825 16 A HN 0.215 nan 8.150 nan 0.000 0.456 20 E N 0.084 120.287 120.200 0.005 0.000 2.338 20 E HA -0.117 4.232 4.350 -0.000 0.000 0.197 20 E C 1.114 177.718 176.600 0.006 0.000 1.007 20 E CA 0.892 57.296 56.400 0.006 0.000 0.849 20 E CB 0.197 29.899 29.700 0.005 0.000 0.774 20 E HN 0.346 nan 8.360 nan 0.000 0.506 21 K N 0.022 120.425 120.400 0.005 0.000 2.356 21 K HA 0.084 4.403 4.320 -0.000 0.000 0.195 21 K C 0.507 177.110 176.600 0.005 0.000 1.037 21 K CA 0.053 56.342 56.287 0.005 0.000 1.014 21 K CB 0.873 33.375 32.500 0.003 0.000 0.815 21 K HN -0.101 nan 8.250 nan 0.000 0.507 25 S N -0.345 115.357 115.700 0.003 0.000 2.528 25 S HA 0.146 4.616 4.470 -0.000 0.000 0.219 25 S C 0.740 175.339 174.600 -0.002 0.000 0.985 25 S CA 0.270 58.467 58.200 -0.004 0.000 0.914 25 S CB 0.369 63.568 63.200 -0.002 0.000 0.776 25 S HN 0.003 nan 8.310 nan 0.000 0.526 26 V N 3.256 123.173 119.914 0.006 0.000 2.407 26 V HA 0.494 4.613 4.120 -0.000 0.000 0.278 26 V C 0.081 176.182 176.094 0.013 0.000 1.037 26 V CA -0.619 61.686 62.300 0.008 0.000 0.900 26 V CB 1.171 33.001 31.823 0.011 0.000 0.983 26 V HN 0.210 nan 8.190 nan 0.000 0.459 27 V N 2.071 121.992 119.914 0.012 0.000 3.046 27 V HA 0.831 4.951 4.120 -0.000 0.000 0.316 27 V C -0.131 175.978 176.094 0.024 0.000 1.104 27 V CA -0.630 61.682 62.300 0.021 0.000 1.006 27 V CB 2.166 33.997 31.823 0.013 0.000 1.058 27 V HN 0.769 nan 8.190 nan 0.000 0.440 28 S N 2.123 117.845 115.700 0.035 0.000 2.462 28 S HA 0.732 5.202 4.470 -0.000 0.000 0.294 28 S C -0.642 173.981 174.600 0.039 0.000 1.144 28 S CA -0.642 57.579 58.200 0.035 0.000 1.088 28 S CB 0.215 63.439 63.200 0.040 0.000 1.009 28 S HN 0.680 nan 8.310 nan 0.000 0.484 29 I N 5.028 125.617 120.570 0.032 0.000 2.389 29 I HA 0.370 4.540 4.170 -0.000 0.000 0.288 29 I C -0.408 175.731 176.117 0.037 0.000 0.999 29 I CA -0.656 60.664 61.300 0.033 0.000 1.129 29 I CB 1.595 39.607 38.000 0.021 0.000 1.288 29 I HN 0.588 nan 8.210 nan 0.000 0.444 30 N N 6.528 125.251 118.700 0.037 0.000 2.476 30 N HA 0.363 5.102 4.740 -0.000 0.000 0.257 30 N C -0.887 174.637 175.510 0.024 0.000 0.970 30 N CA -0.340 52.730 53.050 0.034 0.000 0.938 30 N CB 2.704 41.208 38.487 0.028 0.000 1.144 30 N HN 0.182 nan 8.380 nan 0.000 0.500 31 V N 1.668 121.601 119.914 0.031 0.000 2.472 31 V HA 0.292 4.411 4.120 -0.000 0.000 0.290 31 V C 0.210 176.258 176.094 -0.078 0.000 1.037 31 V CA -0.580 61.725 62.300 0.008 0.000 0.908 31 V CB 1.952 33.826 31.823 0.085 0.000 0.985 31 V HN 0.605 nan 8.190 nan 0.000 0.454 32 E N 2.645 122.745 120.200 -0.167 0.000 2.216 32 E HA 0.671 5.020 4.350 -0.000 0.000 0.260 32 E C -0.345 175.970 176.600 -0.475 0.000 0.880 32 E CA -0.328 55.893 56.400 -0.298 0.000 0.765 32 E CB 1.704 31.302 29.700 -0.170 0.000 1.174 32 E HN 0.862 nan 8.360 nan 0.000 0.417 33 G N 1.459 109.630 108.800 -1.049 0.000 2.694 33 G HA2 0.474 4.433 3.960 -0.000 0.000 0.290 33 G HA3 0.474 4.433 3.960 -0.000 0.000 0.290 33 G C -1.396 173.015 174.900 -0.815 0.000 1.386 33 G CA -0.572 43.924 45.100 -1.007 0.000 0.872 33 G HN 0.365 nan 8.290 nan 0.000 0.475 34 S N -1.163 114.448 115.700 -0.149 0.000 2.536 34 S HA 0.819 5.289 4.470 -0.000 0.000 0.298 34 S C -0.554 174.215 174.600 0.282 0.000 1.083 34 S CA -0.231 58.022 58.200 0.088 0.000 0.995 34 S CB 2.074 65.291 63.200 0.028 0.000 1.058 34 S HN 1.116 nan 8.310 nan 0.000 0.488 35 T N 1.711 116.425 114.554 0.266 0.000 2.916 35 T HA 0.501 4.851 4.350 -0.000 0.000 0.305 35 T C -0.810 173.953 174.700 0.105 0.000 1.119 35 T CA -0.343 61.868 62.100 0.184 0.000 1.008 35 T CB 1.661 70.620 68.868 0.151 0.000 1.129 35 T HN 0.565 nan 8.240 nan 0.000 0.480 36 T N 3.137 117.732 114.554 0.068 0.000 2.779 36 T HA 0.526 4.876 4.350 -0.000 0.000 0.296 36 T C -0.401 174.321 174.700 0.038 0.000 0.938 36 T CA -0.072 62.056 62.100 0.048 0.000 1.119 36 T CB 0.345 69.234 68.868 0.035 0.000 0.891 36 T HN 0.544 nan 8.240 nan 0.000 0.526 37 V N 5.350 125.288 119.914 0.040 0.000 3.001 37 V HA 0.490 4.610 4.120 -0.000 0.000 0.314 37 V C -0.376 175.738 176.094 0.033 0.000 1.099 37 V CA -1.179 61.141 62.300 0.034 0.000 0.989 37 V CB 2.355 34.203 31.823 0.042 0.000 1.040 37 V HN 0.771 nan 8.190 nan 0.000 0.434 38 N N 1.918 120.637 118.700 0.031 0.000 2.492 38 N HA 0.167 4.907 4.740 -0.000 0.000 0.262 38 N C -0.306 175.234 175.510 0.050 0.000 1.202 38 N CA 0.188 53.260 53.050 0.036 0.000 0.926 38 N CB 0.961 39.468 38.487 0.033 0.000 1.078 38 N HN 0.729 nan 8.380 nan 0.000 0.454 39 T N 4.163 118.750 114.554 0.054 0.000 2.769 39 T HA 0.166 4.516 4.350 -0.000 0.000 0.293 39 T C -1.989 172.757 174.700 0.077 0.000 0.931 39 T CA -0.713 61.422 62.100 0.058 0.000 1.139 39 T CB 0.230 69.129 68.868 0.052 0.000 0.881 39 T HN 0.275 nan 8.240 nan 0.000 0.532 40 P HA 0.050 nan 4.420 nan 0.000 0.261 40 P C 0.218 177.564 177.300 0.077 0.000 1.173 40 P CA -0.150 62.998 63.100 0.079 0.000 0.760 40 P CB 0.512 32.245 31.700 0.055 0.000 0.783 44 R N 1.838 122.322 120.500 -0.027 0.000 2.248 44 R HA 0.370 4.710 4.340 -0.000 0.000 0.328 44 R C -0.227 176.085 176.300 0.021 0.000 1.067 44 R CA -0.464 55.632 56.100 -0.007 0.000 0.924 44 R CB 0.392 30.710 30.300 0.030 0.000 1.013 44 R HN 0.285 nan 8.270 nan 0.000 0.454 45 N N 4.124 122.814 118.700 -0.018 0.000 2.501 45 N HA -0.003 4.737 4.740 -0.000 0.000 0.245 45 N C 0.287 175.788 175.510 -0.014 0.000 0.974 45 N CA -0.688 52.347 53.050 -0.025 0.000 0.941 45 N CB 0.556 38.967 38.487 -0.127 0.000 1.122 45 N HN 0.466 nan 8.380 nan 0.000 0.507 46 F N 2.374 122.300 119.950 -0.040 0.000 2.788 46 F HA 0.167 4.693 4.527 -0.000 0.000 0.300 46 F C 0.565 176.347 175.800 -0.029 0.000 1.229 46 F CA 0.285 58.273 58.000 -0.019 0.000 1.446 46 F CB -0.018 38.980 39.000 -0.003 0.000 1.118 46 F HN 0.479 nan 8.300 nan 0.000 0.579 47 Q N 0.438 119.874 119.800 -0.606 0.000 2.155 47 Q HA 0.266 4.606 4.340 -0.000 0.000 0.220 47 Q C -0.448 175.247 176.000 -0.508 0.000 0.819 47 Q CA -0.080 55.369 55.803 -0.589 0.000 1.032 47 Q CB 0.596 28.949 28.738 -0.641 0.000 1.151 47 Q HN 0.566 nan 8.270 nan 0.000 0.487 48 Q N 0.314 119.864 119.800 -0.416 0.000 2.375 48 Q HA 0.388 4.728 4.340 -0.000 0.000 0.271 48 Q C -1.187 174.631 176.000 -0.304 0.000 1.074 48 Q CA -0.791 54.688 55.803 -0.539 0.000 0.808 48 Q CB 1.637 30.193 28.738 -0.304 0.000 1.327 48 Q HN 0.095 nan 8.270 nan 0.000 0.441 49 F N 1.807 121.796 119.950 0.064 0.000 2.334 49 F HA 0.375 4.902 4.527 -0.001 0.000 0.365 49 F C -0.446 175.447 175.800 0.154 0.000 1.124 49 F CA -0.915 57.134 58.000 0.083 0.000 1.166 49 F CB -0.087 38.938 39.000 0.042 0.000 1.355 49 F HN 0.345 nan 8.300 nan 0.000 0.532 50 F N 2.321 122.329 119.950 0.096 0.000 2.422 50 F HA 0.741 5.268 4.527 -0.001 0.000 0.333 50 F C 0.789 176.624 175.800 0.059 0.000 1.095 50 F CA -0.554 57.478 58.000 0.054 0.000 1.038 50 F CB 1.141 40.151 39.000 0.016 0.000 1.156 50 F HN 0.737 nan 8.300 nan 0.000 0.483 80 Q N 0.568 120.388 119.800 0.032 0.000 2.501 80 Q HA 0.718 5.057 4.340 -0.000 0.000 0.288 80 Q C -1.236 174.787 176.000 0.040 0.000 1.051 80 Q CA -1.305 54.518 55.803 0.033 0.000 0.788 80 Q CB 1.942 30.700 28.738 0.034 0.000 1.469 80 Q HN 0.288 nan 8.270 nan 0.000 0.416 81 Q N 1.362 121.186 119.800 0.040 0.000 2.267 81 Q HA 0.264 4.604 4.340 -0.000 0.000 0.255 81 Q C -1.335 174.699 176.000 0.057 0.000 0.923 81 Q CA 0.092 55.925 55.803 0.050 0.000 0.925 81 Q CB 1.616 30.379 28.738 0.041 0.000 1.195 81 Q HN 0.645 nan 8.270 nan 0.000 0.417 82 Q N 1.923 121.772 119.800 0.082 0.000 2.330 82 Q HA 0.331 4.670 4.340 -0.000 0.000 0.269 82 Q C -1.038 175.040 176.000 0.129 0.000 1.022 82 Q CA -0.549 55.310 55.803 0.092 0.000 0.796 82 Q CB 1.391 30.186 28.738 0.095 0.000 1.271 82 Q HN 0.329 nan 8.270 nan 0.000 0.450 83 K N 3.329 123.778 120.400 0.081 0.000 2.298 83 K HA 0.288 4.607 4.320 -0.000 0.000 0.280 83 K C -0.557 176.107 176.600 0.107 0.000 1.032 83 K CA -0.007 56.299 56.287 0.031 0.000 0.958 83 K CB 0.477 32.964 32.500 -0.023 0.000 0.978 83 K HN 0.431 nan 8.250 nan 0.000 0.472 87 L N 0.207 121.503 121.223 0.122 0.000 2.506 87 L HA 0.894 5.234 4.340 -0.000 0.000 0.257 87 L C -0.116 176.794 176.870 0.066 0.000 0.964 87 L CA 0.383 55.272 54.840 0.082 0.000 0.836 87 L CB 2.175 44.280 42.059 0.077 0.000 1.384 87 L HN 1.972 nan 8.230 nan 0.000 0.410 88 G N 1.179 110.004 108.800 0.041 0.000 2.427 88 G HA2 0.490 4.450 3.960 -0.000 0.000 0.306 88 G HA3 0.490 4.450 3.960 -0.000 0.000 0.306 88 G C -1.935 172.972 174.900 0.012 0.000 1.280 88 G CA -0.322 44.791 45.100 0.022 0.000 0.837 88 G HN 0.612 nan 8.290 nan 0.000 0.482 89 S N -1.748 113.952 115.700 -0.000 0.000 2.599 89 S HA 0.910 5.380 4.470 -0.000 0.000 0.294 89 S C 0.026 174.623 174.600 -0.005 0.000 1.094 89 S CA 0.071 58.273 58.200 0.003 0.000 0.931 89 S CB 1.806 65.010 63.200 0.006 0.000 1.093 89 S HN 1.535 nan 8.310 nan 0.000 0.488 90 G N 0.103 108.903 108.800 0.000 0.000 2.695 90 G HA2 0.653 4.613 3.960 -0.000 0.000 0.290 90 G HA3 0.653 4.613 3.960 -0.000 0.000 0.290 90 G C -1.892 173.009 174.900 0.001 0.000 1.410 90 G CA -0.463 44.635 45.100 -0.003 0.000 0.844 90 G HN 0.633 nan 8.290 nan 0.000 0.478 91 V N 0.784 120.698 119.914 0.001 0.000 2.604 91 V HA 0.410 4.530 4.120 -0.000 0.000 0.305 91 V C -0.075 176.019 176.094 0.001 0.000 1.043 91 V CA -0.636 61.665 62.300 0.002 0.000 0.888 91 V CB 1.804 33.631 31.823 0.006 0.000 0.995 91 V HN 0.654 nan 8.190 nan 0.000 0.429 92 I N 4.809 125.374 120.570 -0.007 0.000 2.436 92 I HA 0.129 4.299 4.170 -0.000 0.000 0.289 92 I C 0.653 176.772 176.117 0.003 0.000 1.083 92 I CA 0.220 61.512 61.300 -0.013 0.000 1.372 92 I CB 0.941 38.917 38.000 -0.039 0.000 1.408 92 I HN 0.551 nan 8.210 nan 0.000 0.516 93 I N 4.217 124.802 120.570 0.026 0.000 3.854 93 I HA 0.120 4.290 4.170 -0.000 0.000 0.312 93 I C 0.347 176.496 176.117 0.053 0.000 1.273 93 I CA 0.935 62.258 61.300 0.039 0.000 1.298 93 I CB 0.028 38.055 38.000 0.046 0.000 1.071 93 I HN 0.480 nan 8.210 nan 0.000 0.428 94 D N -0.487 119.945 120.400 0.053 0.000 2.478 94 D HA 0.357 4.997 4.640 -0.000 0.000 0.240 94 D C 0.657 176.919 176.300 -0.064 0.000 1.364 94 D CA 0.098 54.111 54.000 0.021 0.000 0.987 94 D CB 1.672 42.526 40.800 0.089 0.000 1.328 94 D HN 0.015 nan 8.370 nan 0.000 0.584 95 A N 3.371 126.152 122.820 -0.064 0.000 1.930 95 A HA -0.139 4.181 4.320 -0.000 0.000 0.217 95 A C 1.679 179.193 177.584 -0.117 0.000 1.175 95 A CA 1.877 53.860 52.037 -0.089 0.000 0.627 95 A CB -0.162 18.801 19.000 -0.061 0.000 0.815 95 A HN 0.607 nan 8.150 nan 0.000 0.443 96 D N -0.721 119.613 120.400 -0.110 0.000 2.091 96 D HA -0.123 4.517 4.640 -0.000 0.000 0.199 96 D C 1.827 178.016 176.300 -0.185 0.000 0.980 96 D CA 1.255 55.184 54.000 -0.117 0.000 0.831 96 D CB 0.017 40.764 40.800 -0.088 0.000 0.987 96 D HN 0.097 nan 8.370 nan 0.000 0.460 97 K N -0.288 119.946 120.400 -0.276 0.000 2.288 97 K HA 0.120 4.440 4.320 -0.000 0.000 0.201 97 K C 1.386 177.673 176.600 -0.522 0.000 1.048 97 K CA 0.938 56.927 56.287 -0.497 0.000 0.956 97 K CB -0.363 31.595 32.500 -0.904 0.000 0.746 97 K HN 0.343 nan 8.250 nan 0.000 0.461 98 G N 1.412 109.995 108.800 -0.360 0.000 2.225 98 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.264 98 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.264 98 G C -0.382 174.407 174.900 -0.184 0.000 1.060 98 G CA -0.092 44.851 45.100 -0.262 0.000 0.833 98 G HN 0.342 nan 8.290 nan 0.000 0.498 99 Y N -0.983 119.275 120.300 -0.069 0.000 2.335 99 Y HA 0.434 4.984 4.550 -0.000 0.000 0.331 99 Y C 0.762 176.628 175.900 -0.056 0.000 1.094 99 Y CA -0.959 57.108 58.100 -0.055 0.000 1.253 99 Y CB 1.481 39.915 38.460 -0.043 0.000 1.203 99 Y HN 0.071 nan 8.280 nan 0.000 0.508 100 V N 5.432 125.427 119.914 0.136 0.000 2.483 100 V HA 0.225 4.344 4.120 -0.000 0.000 0.297 100 V C -0.591 175.520 176.094 0.028 0.000 1.027 100 V CA -0.900 61.429 62.300 0.049 0.000 0.855 100 V CB 1.824 33.654 31.823 0.012 0.000 0.995 100 V HN 0.523 nan 8.190 nan 0.000 0.424 101 V N 5.083 125.004 119.914 0.012 0.000 2.567 101 V HA 0.824 4.944 4.120 -0.000 0.000 0.289 101 V C 0.190 176.277 176.094 -0.011 0.000 1.049 101 V CA 0.853 63.149 62.300 -0.007 0.000 0.969 101 V CB 1.814 33.631 31.823 -0.010 0.000 0.995 101 V HN 1.114 nan 8.190 nan 0.000 0.471 102 T N 4.049 118.589 114.554 -0.024 0.000 2.630 102 T HA 0.419 4.769 4.350 -0.000 0.000 0.300 102 T C -1.176 173.484 174.700 -0.067 0.000 1.261 102 T CA -0.634 61.441 62.100 -0.041 0.000 1.060 102 T CB 1.190 70.032 68.868 -0.043 0.000 1.670 102 T HN 0.751 nan 8.240 nan 0.000 0.473 103 N N 2.140 120.756 118.700 -0.140 0.000 2.430 103 N HA 0.337 5.077 4.740 -0.000 0.000 0.292 103 N C 0.982 176.361 175.510 -0.219 0.000 1.051 103 N CA -0.739 52.185 53.050 -0.210 0.000 0.917 103 N CB 1.010 39.218 38.487 -0.465 0.000 1.164 103 N HN 0.601 nan 8.380 nan 0.000 0.484 104 N N 1.852 120.491 118.700 -0.102 0.000 2.289 104 N HA -0.230 4.510 4.740 -0.000 0.000 0.184 104 N C 0.897 176.387 175.510 -0.033 0.000 1.016 104 N CA 1.121 54.144 53.050 -0.046 0.000 0.872 104 N CB -0.035 38.453 38.487 0.003 0.000 0.973 104 N HN 0.743 nan 8.380 nan 0.000 0.433 105 H N -1.063 118.011 119.070 0.006 0.000 2.556 105 H HA 0.095 4.651 4.556 -0.000 0.000 0.268 105 H C 1.137 176.470 175.328 0.007 0.000 0.996 105 H CA 0.255 56.299 56.048 -0.007 0.000 1.157 105 H CB 0.260 30.012 29.762 -0.016 0.000 1.355 105 H HN 0.071 nan 8.280 nan 0.000 0.597 106 V N 0.137 119.915 119.914 -0.226 0.000 3.307 106 V HA -0.016 4.103 4.120 -0.000 0.000 0.244 106 V C 1.957 178.070 176.094 0.030 0.000 1.196 106 V CA 0.362 62.608 62.300 -0.090 0.000 1.132 106 V CB 0.943 32.653 31.823 -0.189 0.000 0.875 106 V HN 0.261 nan 8.190 nan 0.000 0.468 107 V N -0.122 119.796 119.914 0.006 0.000 3.578 107 V HA 0.219 4.339 4.120 -0.000 0.000 0.290 107 V C 0.434 176.582 176.094 0.089 0.000 1.376 107 V CA 0.109 62.440 62.300 0.053 0.000 1.083 107 V CB 0.481 32.311 31.823 0.012 0.000 0.911 107 V HN 0.474 nan 8.190 nan 0.000 0.433 108 D N 1.246 121.697 120.400 0.086 0.000 2.455 108 D HA 0.008 4.647 4.640 -0.000 0.000 0.241 108 D C 0.820 177.233 176.300 0.187 0.000 1.138 108 D CA 0.618 54.673 54.000 0.092 0.000 0.877 108 D CB 0.300 41.127 40.800 0.045 0.000 1.187 108 D HN 0.277 nan 8.370 nan 0.000 0.451 109 N N 0.603 119.402 118.700 0.166 0.000 2.741 109 N HA -0.199 4.541 4.740 -0.000 0.000 0.250 109 N C -0.641 175.041 175.510 0.286 0.000 1.115 109 N CA 0.961 54.156 53.050 0.241 0.000 0.724 109 N CB -1.457 37.217 38.487 0.312 0.000 1.090 109 N HN 0.493 nan 8.380 nan 0.000 0.558 110 A N -0.555 122.374 122.820 0.180 0.000 2.351 110 A HA 0.544 4.864 4.320 -0.000 0.000 0.257 110 A C 1.259 178.847 177.584 0.007 0.000 1.087 110 A CA 0.589 52.665 52.037 0.066 0.000 0.798 110 A CB 0.614 19.651 19.000 0.063 0.000 1.033 110 A HN 0.189 nan 8.150 nan 0.000 0.488 111 T N -0.142 114.377 114.554 -0.059 0.000 2.989 111 T HA 0.289 4.639 4.350 -0.000 0.000 0.250 111 T C -0.213 174.464 174.700 -0.039 0.000 0.981 111 T CA 0.541 62.614 62.100 -0.045 0.000 0.980 111 T CB 0.312 69.136 68.868 -0.073 0.000 1.133 111 T HN 0.406 nan 8.240 nan 0.000 0.489 112 V N 2.340 122.221 119.914 -0.056 0.000 2.733 112 V HA 0.652 4.772 4.120 -0.000 0.000 0.306 112 V C -1.545 174.533 176.094 -0.026 0.000 1.084 112 V CA -1.205 61.074 62.300 -0.034 0.000 0.905 112 V CB 2.215 34.012 31.823 -0.042 0.000 1.010 112 V HN 0.393 nan 8.190 nan 0.000 0.424 113 I N 3.892 124.462 120.570 -0.000 0.000 2.545 113 I HA 0.843 5.012 4.170 -0.000 0.000 0.292 113 I C -0.793 175.340 176.117 0.027 0.000 1.040 113 I CA -0.239 61.069 61.300 0.012 0.000 1.068 113 I CB 1.885 39.898 38.000 0.022 0.000 1.251 113 I HN 0.495 nan 8.210 nan 0.000 0.424 114 K N 4.487 124.906 120.400 0.032 0.000 2.340 114 K HA 0.874 5.194 4.320 -0.000 0.000 0.244 114 K C -1.638 175.003 176.600 0.067 0.000 0.973 114 K CA -0.663 55.655 56.287 0.051 0.000 0.828 114 K CB 2.377 34.898 32.500 0.036 0.000 1.226 114 K HN 0.481 nan 8.250 nan 0.000 0.437 115 V N 1.816 121.794 119.914 0.108 0.000 2.686 115 V HA 0.413 4.533 4.120 -0.000 0.000 0.306 115 V C -1.180 175.016 176.094 0.170 0.000 1.065 115 V CA -0.852 61.520 62.300 0.119 0.000 0.894 115 V CB 1.757 33.648 31.823 0.113 0.000 1.004 115 V HN 0.686 nan 8.190 nan 0.000 0.424 116 Q N 3.887 123.761 119.800 0.123 0.000 2.330 116 Q HA 0.677 5.017 4.340 -0.000 0.000 0.269 116 Q C -1.414 174.659 176.000 0.121 0.000 1.022 116 Q CA -0.648 55.231 55.803 0.128 0.000 0.796 116 Q CB 1.892 30.673 28.738 0.072 0.000 1.271 116 Q HN 0.739 nan 8.270 nan 0.000 0.450 117 L N 1.944 123.265 121.223 0.163 0.000 2.439 117 L HA 0.208 4.548 4.340 -0.000 0.000 0.261 117 L C 1.609 178.526 176.870 0.079 0.000 1.153 117 L CA -0.187 54.724 54.840 0.119 0.000 0.808 117 L CB 0.957 43.115 42.059 0.165 0.000 1.126 117 L HN 0.886 nan 8.230 nan 0.000 0.460 118 S N -0.645 115.088 115.700 0.056 0.000 2.465 118 S HA -0.185 4.285 4.470 -0.000 0.000 0.241 118 S C 1.094 175.718 174.600 0.041 0.000 1.000 118 S CA 1.108 59.333 58.200 0.042 0.000 0.964 118 S CB -0.505 62.714 63.200 0.031 0.000 0.763 118 S HN 0.867 nan 8.310 nan 0.000 0.512 119 D N 0.185 120.615 120.400 0.050 0.000 2.347 119 D HA 0.265 4.904 4.640 -0.000 0.000 0.213 119 D C 1.502 177.822 176.300 0.034 0.000 0.985 119 D CA 0.872 54.897 54.000 0.040 0.000 0.879 119 D CB -0.511 40.316 40.800 0.045 0.000 0.919 119 D HN 0.590 nan 8.370 nan 0.000 0.526 120 G N -0.203 108.621 108.800 0.040 0.000 2.352 120 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.204 120 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.204 120 G C 0.294 175.198 174.900 0.007 0.000 1.004 120 G CA -0.269 44.843 45.100 0.021 0.000 0.648 120 G HN 0.362 nan 8.290 nan 0.000 0.491 121 R N 1.081 121.588 120.500 0.013 0.000 2.640 121 R HA 0.431 4.770 4.340 -0.000 0.000 0.270 121 R C -0.118 176.134 176.300 -0.080 0.000 1.024 121 R CA 0.627 56.680 56.100 -0.078 0.000 1.085 121 R CB 0.290 30.573 30.300 -0.029 0.000 0.963 121 R HN 0.303 nan 8.270 nan 0.000 0.426 122 K N 2.029 122.250 120.400 -0.299 0.000 2.375 122 K HA 0.491 4.811 4.320 -0.000 0.000 0.249 122 K C -1.125 175.250 176.600 -0.376 0.000 0.942 122 K CA -0.552 55.651 56.287 -0.141 0.000 0.806 122 K CB 1.531 33.984 32.500 -0.079 0.000 1.227 122 K HN 0.231 nan 8.250 nan 0.000 0.430 123 F N -0.161 119.787 119.950 -0.003 0.000 2.650 123 F HA 0.357 4.884 4.527 -0.001 0.000 0.320 123 F C 0.007 175.805 175.800 -0.003 0.000 1.091 123 F CA -0.997 57.001 58.000 -0.004 0.000 0.962 123 F CB 1.413 40.409 39.000 -0.006 0.000 1.363 123 F HN 0.320 nan 8.300 nan 0.000 0.482 124 D N 0.464 120.984 120.400 0.201 0.000 2.277 124 D HA 0.698 5.338 4.640 -0.000 0.000 0.250 124 D C -0.831 175.532 176.300 0.105 0.000 1.032 124 D CA -0.107 53.959 54.000 0.110 0.000 0.947 124 D CB 2.126 42.967 40.800 0.067 0.000 1.159 124 D HN 0.653 nan 8.370 nan 0.000 0.460 125 A N 1.211 124.071 122.820 0.067 0.000 2.539 125 A HA 0.620 4.939 4.320 -0.000 0.000 0.296 125 A C -0.623 176.985 177.584 0.040 0.000 1.073 125 A CA -0.713 51.354 52.037 0.050 0.000 0.700 125 A CB 2.129 21.155 19.000 0.042 0.000 1.296 125 A HN 0.288 nan 8.150 nan 0.000 0.405 129 G N 1.009 109.796 108.800 -0.022 0.000 2.556 129 G HA2 0.627 4.587 3.960 -0.000 0.000 0.294 129 G HA3 0.627 4.587 3.960 -0.000 0.000 0.294 129 G C -1.637 173.253 174.900 -0.016 0.000 1.516 129 G CA -0.105 44.984 45.100 -0.019 0.000 0.824 129 G HN 0.941 nan 8.290 nan 0.000 0.535 130 K N -0.424 119.972 120.400 -0.006 0.000 2.536 130 K HA 0.764 5.084 4.320 -0.000 0.000 0.269 130 K C -1.983 174.615 176.600 -0.003 0.000 0.965 130 K CA -1.113 55.171 56.287 -0.006 0.000 0.860 130 K CB 3.075 35.577 32.500 0.003 0.000 1.423 130 K HN 0.423 nan 8.250 nan 0.000 0.438 131 D N 1.440 121.838 120.400 -0.004 0.000 2.323 131 D HA 0.335 4.975 4.640 -0.000 0.000 0.242 131 D C -2.174 174.128 176.300 0.004 0.000 1.347 131 D CA -2.078 51.920 54.000 -0.003 0.000 0.988 131 D CB 1.873 42.667 40.800 -0.010 0.000 1.314 131 D HN 0.262 nan 8.370 nan 0.000 0.564 132 P HA -0.137 nan 4.420 nan 0.000 0.217 132 P C 1.429 178.737 177.300 0.015 0.000 1.148 132 P CA 0.747 63.855 63.100 0.015 0.000 0.828 132 P CB 0.300 32.006 31.700 0.008 0.000 0.783 133 R N -0.095 120.407 120.500 0.004 0.000 2.062 133 R HA -0.070 4.270 4.340 -0.000 0.000 0.231 133 R C 2.133 178.438 176.300 0.009 0.000 1.136 133 R CA 2.132 58.233 56.100 0.002 0.000 0.948 133 R CB -0.610 29.683 30.300 -0.011 0.000 0.845 133 R HN 0.284 nan 8.270 nan 0.000 0.430 134 S N -0.607 115.091 115.700 -0.004 0.000 2.556 134 S HA -0.004 4.465 4.470 -0.000 0.000 0.216 134 S C 0.242 174.866 174.600 0.039 0.000 0.970 134 S CA 0.481 58.676 58.200 -0.009 0.000 0.912 134 S CB 0.437 63.604 63.200 -0.055 0.000 0.790 134 S HN 0.370 nan 8.310 nan 0.000 0.504 135 D N 0.117 120.545 120.400 0.046 0.000 2.911 135 D HA -0.139 4.501 4.640 -0.000 0.000 0.227 135 D C -0.741 175.581 176.300 0.037 0.000 1.164 135 D CA 0.612 54.654 54.000 0.069 0.000 0.782 135 D CB -1.483 39.399 40.800 0.137 0.000 1.094 135 D HN 0.441 nan 8.370 nan 0.000 0.425 136 I N 0.203 120.780 120.570 0.011 0.000 2.437 136 I HA 0.753 4.923 4.170 -0.000 0.000 0.298 136 I C 0.833 176.939 176.117 -0.019 0.000 0.984 136 I CA -0.776 60.519 61.300 -0.008 0.000 1.214 136 I CB 1.100 39.092 38.000 -0.013 0.000 1.365 136 I HN 0.175 nan 8.210 nan 0.000 0.469 137 A N 6.631 129.433 122.820 -0.030 0.000 2.572 137 A HA 0.782 5.102 4.320 -0.000 0.000 0.295 137 A C -1.583 175.981 177.584 -0.034 0.000 1.072 137 A CA -0.565 51.454 52.037 -0.030 0.000 0.691 137 A CB 2.104 21.088 19.000 -0.027 0.000 1.291 137 A HN 0.643 nan 8.150 nan 0.000 0.404 138 L N 2.491 123.690 121.223 -0.040 0.000 2.341 138 L HA 0.737 5.077 4.340 -0.000 0.000 0.278 138 L C -0.916 175.945 176.870 -0.014 0.000 1.005 138 L CA -0.823 53.988 54.840 -0.048 0.000 0.818 138 L CB 1.472 43.458 42.059 -0.121 0.000 1.259 138 L HN 0.829 nan 8.230 nan 0.000 0.418 139 I N 0.799 121.384 120.570 0.024 0.000 2.892 139 I HA 0.566 4.735 4.170 -0.000 0.000 0.306 139 I C -1.117 175.076 176.117 0.127 0.000 1.078 139 I CA -0.814 60.520 61.300 0.056 0.000 1.032 139 I CB 2.232 40.253 38.000 0.036 0.000 1.229 139 I HN 0.611 nan 8.210 nan 0.000 0.435 140 Q N 3.362 123.234 119.800 0.120 0.000 2.330 140 Q HA 0.566 4.906 4.340 -0.000 0.000 0.269 140 Q C -1.396 174.618 176.000 0.022 0.000 1.022 140 Q CA -0.772 55.100 55.803 0.114 0.000 0.796 140 Q CB 2.209 31.036 28.738 0.150 0.000 1.271 140 Q HN 0.736 nan 8.270 nan 0.000 0.450 141 I N 3.492 124.034 120.570 -0.046 0.000 2.588 141 I HA -0.003 4.167 4.170 -0.000 0.000 0.283 141 I C 0.113 176.205 176.117 -0.042 0.000 1.119 141 I CA 0.249 61.502 61.300 -0.077 0.000 1.419 141 I CB 0.995 38.844 38.000 -0.251 0.000 1.394 141 I HN 0.538 nan 8.210 nan 0.000 0.562 142 Q N 6.299 126.121 119.800 0.036 0.000 2.279 142 Q HA 0.228 4.568 4.340 -0.000 0.000 0.256 142 Q C -0.330 175.736 176.000 0.110 0.000 0.937 142 Q CA -0.376 55.460 55.803 0.055 0.000 0.933 142 Q CB 0.690 29.468 28.738 0.066 0.000 1.189 142 Q HN 0.519 nan 8.270 nan 0.000 0.417 143 N N 1.621 120.361 118.700 0.067 0.000 2.771 143 N HA -0.102 4.638 4.740 -0.000 0.000 0.249 143 N C -2.563 173.029 175.510 0.136 0.000 1.069 143 N CA 0.151 53.263 53.050 0.103 0.000 0.688 143 N CB -0.902 37.669 38.487 0.141 0.000 0.928 143 N HN 0.491 nan 8.380 nan 0.000 0.551 144 P HA 0.209 nan 4.420 nan 0.000 0.269 144 P C -0.281 177.017 177.300 -0.005 0.000 1.209 144 P CA 0.591 63.611 63.100 -0.133 0.000 0.776 144 P CB 1.037 32.617 31.700 -0.200 0.000 0.876 145 K N 2.131 122.551 120.400 0.034 0.000 2.571 145 K HA 0.162 4.482 4.320 -0.000 0.000 0.252 145 K C -0.720 175.926 176.600 0.076 0.000 0.956 145 K CA -0.557 55.779 56.287 0.083 0.000 0.822 145 K CB 0.722 33.312 32.500 0.151 0.000 1.286 145 K HN 0.355 nan 8.250 nan 0.000 0.439 146 N N 2.047 120.766 118.700 0.031 0.000 2.714 146 N HA -0.221 4.519 4.740 -0.000 0.000 0.253 146 N C -1.155 174.362 175.510 0.010 0.000 1.024 146 N CA 0.715 53.780 53.050 0.026 0.000 0.726 146 N CB -0.830 37.685 38.487 0.047 0.000 0.908 146 N HN 0.283 nan 8.380 nan 0.000 0.542 147 L N 0.425 121.629 121.223 -0.032 0.000 2.334 147 L HA 0.489 4.829 4.340 -0.000 0.000 0.275 147 L C 0.759 177.604 176.870 -0.043 0.000 1.036 147 L CA -0.077 54.725 54.840 -0.063 0.000 0.807 147 L CB 1.650 43.631 42.059 -0.130 0.000 1.231 147 L HN 0.092 nan 8.230 nan 0.000 0.438 148 T N 2.409 116.942 114.554 -0.035 0.000 2.791 148 T HA 0.741 5.090 4.350 -0.000 0.000 0.288 148 T C -0.114 174.571 174.700 -0.025 0.000 0.999 148 T CA -0.554 61.533 62.100 -0.023 0.000 0.952 148 T CB 1.397 70.259 68.868 -0.010 0.000 0.938 148 T HN 0.703 nan 8.240 nan 0.000 0.444 149 A N 3.526 126.332 122.820 -0.023 0.000 2.302 149 A HA 0.771 5.091 4.320 -0.000 0.000 0.285 149 A C 0.091 177.671 177.584 -0.007 0.000 1.105 149 A CA -0.703 51.325 52.037 -0.016 0.000 0.816 149 A CB 0.320 19.313 19.000 -0.013 0.000 1.067 149 A HN 0.924 nan 8.150 nan 0.000 0.489 150 I N 0.357 120.926 120.570 -0.002 0.000 2.713 150 I HA 0.323 4.492 4.170 -0.000 0.000 0.300 150 I C 0.595 176.714 176.117 0.003 0.000 1.009 150 I CA -0.448 60.852 61.300 0.001 0.000 1.305 150 I CB 0.948 38.950 38.000 0.004 0.000 1.430 150 I HN 0.797 nan 8.210 nan 0.000 0.546 154 D N 1.094 121.491 120.400 -0.004 0.000 2.336 154 D HA 0.364 5.004 4.640 -0.000 0.000 0.249 154 D C 1.437 177.730 176.300 -0.012 0.000 1.213 154 D CA 0.610 54.605 54.000 -0.008 0.000 0.870 154 D CB 0.960 41.755 40.800 -0.008 0.000 1.076 154 D HN 0.588 nan 8.370 nan 0.000 0.483 155 S N 2.573 118.264 115.700 -0.016 0.000 2.474 155 S HA -0.155 4.315 4.470 -0.000 0.000 0.235 155 S C 1.160 175.741 174.600 -0.031 0.000 0.997 155 S CA 0.325 58.513 58.200 -0.020 0.000 0.949 155 S CB 0.036 63.224 63.200 -0.019 0.000 0.766 155 S HN 0.468 nan 8.310 nan 0.000 0.517 156 D N 2.348 122.727 120.400 -0.035 0.000 2.309 156 D HA 0.067 4.707 4.640 -0.000 0.000 0.212 156 D C 1.824 178.102 176.300 -0.037 0.000 0.968 156 D CA 1.105 55.078 54.000 -0.046 0.000 0.882 156 D CB -0.316 40.459 40.800 -0.042 0.000 0.918 156 D HN 0.625 nan 8.370 nan 0.000 0.503 157 A N 0.094 122.898 122.820 -0.025 0.000 2.169 157 A HA 0.092 4.411 4.320 -0.000 0.000 0.212 157 A C 1.202 178.774 177.584 -0.021 0.000 1.153 157 A CA -0.131 51.894 52.037 -0.019 0.000 0.756 157 A CB -0.146 18.847 19.000 -0.011 0.000 0.813 157 A HN 0.141 nan 8.150 nan 0.000 0.471 158 L N 0.581 121.790 121.223 -0.025 0.000 2.483 158 L HA 0.154 4.493 4.340 -0.000 0.000 0.276 158 L C 0.456 177.306 176.870 -0.034 0.000 1.213 158 L CA 0.346 55.170 54.840 -0.027 0.000 0.843 158 L CB 0.256 42.299 42.059 -0.027 0.000 1.107 158 L HN 0.352 nan 8.230 nan 0.000 0.487 159 R N 1.232 121.709 120.500 -0.039 0.000 2.651 159 R HA 0.242 4.582 4.340 -0.000 0.000 0.278 159 R C 0.654 176.916 176.300 -0.064 0.000 1.010 159 R CA -0.845 55.228 56.100 -0.046 0.000 0.896 159 R CB 1.974 32.249 30.300 -0.041 0.000 1.211 159 R HN 0.323 nan 8.270 nan 0.000 0.456 160 V N 1.430 121.305 119.914 -0.065 0.000 2.277 160 V HA -0.274 3.846 4.120 -0.000 0.000 0.253 160 V C 1.849 177.873 176.094 -0.116 0.000 1.067 160 V CA 2.651 64.902 62.300 -0.081 0.000 1.047 160 V CB -0.410 31.371 31.823 -0.070 0.000 0.649 160 V HN 1.074 nan 8.190 nan 0.000 0.447 161 G N -0.713 108.009 108.800 -0.129 0.000 3.124 161 G HA2 -0.021 3.939 3.960 -0.000 0.000 0.212 161 G HA3 -0.021 3.939 3.960 -0.000 0.000 0.212 161 G C 0.154 174.867 174.900 -0.313 0.000 1.181 161 G CA -0.172 44.804 45.100 -0.207 0.000 0.803 161 G HN 0.458 nan 8.290 nan 0.000 0.529 162 D N -0.018 120.255 120.400 -0.212 0.000 2.382 162 D HA 0.162 4.802 4.640 -0.000 0.000 0.240 162 D C -0.150 176.005 176.300 -0.242 0.000 1.146 162 D CA 0.217 54.107 54.000 -0.184 0.000 0.897 162 D CB 0.727 41.488 40.800 -0.065 0.000 1.197 162 D HN 0.194 nan 8.370 nan 0.000 0.432 163 Y N -0.031 120.263 120.300 -0.010 0.000 2.301 163 Y HA 0.316 4.866 4.550 -0.001 0.000 0.325 163 Y C 1.267 177.162 175.900 -0.008 0.000 1.203 163 Y CA -0.209 57.886 58.100 -0.009 0.000 1.255 163 Y CB 1.259 39.715 38.460 -0.006 0.000 1.232 163 Y HN 0.192 nan 8.280 nan 0.000 0.501 164 T N -0.468 114.176 114.554 0.151 0.000 2.883 164 T HA 0.689 5.039 4.350 -0.000 0.000 0.301 164 T C -1.362 173.384 174.700 0.075 0.000 1.158 164 T CA -0.925 61.224 62.100 0.083 0.000 1.007 164 T CB 1.403 70.293 68.868 0.038 0.000 1.186 164 T HN 0.667 nan 8.240 nan 0.000 0.499 165 V N 0.033 119.977 119.914 0.050 0.000 2.760 165 V HA 0.917 5.037 4.120 -0.000 0.000 0.309 165 V C -0.698 175.413 176.094 0.028 0.000 1.077 165 V CA -0.557 61.766 62.300 0.038 0.000 0.910 165 V CB 1.259 33.101 31.823 0.031 0.000 1.008 165 V HN 1.585 nan 8.190 nan 0.000 0.424 166 A N 6.518 129.352 122.820 0.023 0.000 2.325 166 A HA 0.942 5.262 4.320 -0.000 0.000 0.333 166 A C -0.672 176.920 177.584 0.014 0.000 1.155 166 A CA -0.754 51.294 52.037 0.019 0.000 0.814 166 A CB 1.025 20.035 19.000 0.016 0.000 1.206 166 A HN 1.017 nan 8.150 nan 0.000 0.482 167 I N 1.632 122.209 120.570 0.012 0.000 2.468 167 I HA 0.609 4.779 4.170 -0.000 0.000 0.285 167 I C 0.507 176.626 176.117 0.004 0.000 1.039 167 I CA -0.107 61.198 61.300 0.009 0.000 1.074 167 I CB 2.043 40.050 38.000 0.012 0.000 1.228 167 I HN 0.865 nan 8.210 nan 0.000 0.436 168 G N 4.125 112.922 108.800 -0.006 0.000 2.753 168 G HA2 0.310 4.269 3.960 -0.000 0.000 0.303 168 G HA3 0.310 4.269 3.960 -0.000 0.000 0.303 168 G C -1.598 173.286 174.900 -0.028 0.000 1.242 168 G CA -0.588 44.504 45.100 -0.014 0.000 0.810 168 G HN 0.568 nan 8.290 nan 0.000 0.515 169 N N 0.726 119.398 118.700 -0.047 0.000 2.726 169 N HA 0.309 5.049 4.740 -0.000 0.000 0.253 169 N C -1.578 173.847 175.510 -0.142 0.000 1.530 169 N CA -1.383 51.631 53.050 -0.060 0.000 0.772 169 N CB 1.843 40.324 38.487 -0.010 0.000 1.220 169 N HN 0.191 nan 8.380 nan 0.000 0.508 170 P HA -0.100 nan 4.420 nan 0.000 0.221 170 P C 0.113 176.925 177.300 -0.813 0.000 1.145 170 P CA 1.167 63.878 63.100 -0.649 0.000 0.795 170 P CB 0.027 31.145 31.700 -0.970 0.000 0.775 171 F N -2.440 117.531 119.950 0.034 0.000 2.798 171 F HA 0.415 4.942 4.527 -0.000 0.000 0.328 171 F C 1.678 177.497 175.800 0.033 0.000 1.098 171 F CA 0.132 58.150 58.000 0.030 0.000 1.172 171 F CB 0.441 39.456 39.000 0.024 0.000 1.072 171 F HN -0.008 nan 8.300 nan 0.000 0.555 172 G N 1.079 109.954 108.800 0.124 0.000 2.176 172 G HA2 -0.298 3.661 3.960 -0.000 0.000 0.253 172 G HA3 -0.298 3.661 3.960 -0.000 0.000 0.253 172 G C 0.890 175.851 174.900 0.102 0.000 0.979 172 G CA 0.417 45.577 45.100 0.101 0.000 0.641 172 G HN 0.335 nan 8.290 nan 0.000 0.530 173 L N 0.449 121.754 121.223 0.137 0.000 2.552 173 L HA 0.456 4.796 4.340 -0.000 0.000 0.227 173 L C 1.703 178.621 176.870 0.080 0.000 1.146 173 L CA 0.999 55.907 54.840 0.114 0.000 0.858 173 L CB -0.445 41.704 42.059 0.149 0.000 0.969 173 L HN 1.031 nan 8.230 nan 0.000 0.451 174 G N -0.559 108.280 108.800 0.066 0.000 2.278 174 G HA2 -0.058 3.902 3.960 -0.000 0.000 0.265 174 G HA3 -0.058 3.902 3.960 -0.000 0.000 0.265 174 G C -1.425 173.495 174.900 0.034 0.000 1.329 174 G CA -0.870 44.258 45.100 0.047 0.000 1.017 174 G HN -0.108 nan 8.290 nan 0.000 0.472 175 E N 1.231 121.449 120.200 0.030 0.000 2.130 175 E HA 0.560 4.910 4.350 -0.000 0.000 0.284 175 E C -0.404 176.210 176.600 0.023 0.000 1.018 175 E CA -0.005 56.407 56.400 0.021 0.000 0.817 175 E CB 1.193 30.906 29.700 0.021 0.000 1.078 175 E HN 0.474 nan 8.360 nan 0.000 0.396 176 T N 1.537 116.099 114.554 0.014 0.000 2.807 176 T HA 0.416 4.766 4.350 -0.000 0.000 0.279 176 T C -0.274 174.432 174.700 0.010 0.000 0.993 176 T CA -0.683 61.428 62.100 0.019 0.000 0.970 176 T CB 1.681 70.558 68.868 0.015 0.000 0.950 176 T HN 0.261 nan 8.240 nan 0.000 0.441 177 V N 2.214 122.139 119.914 0.018 0.000 2.628 177 V HA 0.926 5.045 4.120 -0.000 0.000 0.306 177 V C -0.523 175.582 176.094 0.019 0.000 1.045 177 V CA -0.084 62.225 62.300 0.015 0.000 0.905 177 V CB 1.967 33.799 31.823 0.015 0.000 0.997 177 V HN 0.920 nan 8.190 nan 0.000 0.436 178 T N 3.589 118.154 114.554 0.018 0.000 2.883 178 T HA 0.750 5.100 4.350 -0.000 0.000 0.301 178 T C -0.601 174.115 174.700 0.026 0.000 1.158 178 T CA 0.195 62.309 62.100 0.023 0.000 1.007 178 T CB 1.725 70.607 68.868 0.022 0.000 1.186 178 T HN 1.591 nan 8.240 nan 0.000 0.499 179 S N 1.236 116.955 115.700 0.032 0.000 2.671 179 S HA 1.023 5.493 4.470 -0.000 0.000 0.299 179 S C 0.097 174.733 174.600 0.059 0.000 1.116 179 S CA 0.032 58.261 58.200 0.047 0.000 0.912 179 S CB 1.775 65.004 63.200 0.047 0.000 1.130 179 S HN 1.402 nan 8.310 nan 0.000 0.501 180 G N 0.203 109.055 108.800 0.087 0.000 2.474 180 G HA2 0.500 4.459 3.960 -0.000 0.000 0.234 180 G HA3 0.500 4.459 3.960 -0.000 0.000 0.234 180 G C -1.295 173.659 174.900 0.092 0.000 1.204 180 G CA -0.244 44.905 45.100 0.082 0.000 0.939 180 G HN 1.521 nan 8.290 nan 0.000 0.491 181 I N -2.234 118.334 120.570 -0.002 0.000 3.322 181 I HA 0.809 4.979 4.170 -0.000 0.000 0.313 181 I C -0.632 175.434 176.117 -0.085 0.000 1.129 181 I CA -1.439 59.807 61.300 -0.090 0.000 0.963 181 I CB 1.917 39.789 38.000 -0.213 0.000 1.273 181 I HN 0.281 nan 8.210 nan 0.000 0.473 182 V N 2.737 122.586 119.914 -0.108 0.000 2.370 182 V HA 0.101 4.221 4.120 -0.000 0.000 0.257 182 V C 1.051 177.084 176.094 -0.101 0.000 1.064 182 V CA 0.290 62.537 62.300 -0.089 0.000 0.975 182 V CB 0.265 32.041 31.823 -0.078 0.000 1.067 182 V HN 0.888 nan 8.190 nan 0.000 0.485 183 S N 3.339 118.975 115.700 -0.107 0.000 2.414 183 S HA 0.293 4.763 4.470 -0.000 0.000 0.227 183 S C 0.742 175.278 174.600 -0.107 0.000 1.022 183 S CA 0.860 58.994 58.200 -0.110 0.000 0.958 183 S CB 0.215 63.341 63.200 -0.124 0.000 0.797 183 S HN 0.969 nan 8.310 nan 0.000 0.493 184 A N 0.300 123.052 122.820 -0.114 0.000 2.612 184 A HA 0.738 5.057 4.320 -0.000 0.000 0.293 184 A C -1.857 175.684 177.584 -0.072 0.000 1.075 184 A CA -0.683 51.297 52.037 -0.094 0.000 0.680 184 A CB 0.936 19.867 19.000 -0.116 0.000 1.279 184 A HN 0.206 nan 8.150 nan 0.000 0.411 185 L N 1.339 122.537 121.223 -0.041 0.000 2.381 185 L HA 0.512 4.852 4.340 -0.000 0.000 0.274 185 L C 1.289 178.164 176.870 0.007 0.000 0.988 185 L CA -0.659 54.170 54.840 -0.019 0.000 0.824 185 L CB 2.303 44.342 42.059 -0.033 0.000 1.263 185 L HN 1.040 nan 8.230 nan 0.000 0.410 186 G N 1.532 110.363 108.800 0.053 0.000 2.916 186 G HA2 -0.045 3.915 3.960 -0.000 0.000 0.205 186 G HA3 -0.045 3.915 3.960 -0.000 0.000 0.205 186 G C 0.892 175.811 174.900 0.032 0.000 1.163 186 G CA 0.403 45.555 45.100 0.087 0.000 0.821 186 G HN 0.719 nan 8.290 nan 0.000 0.515 187 R N -2.070 118.412 120.500 -0.030 0.000 5.266 187 R HA 0.022 4.362 4.340 -0.000 0.000 0.074 187 R C 2.368 178.606 176.300 -0.103 0.000 0.697 187 R CA 0.450 56.481 56.100 -0.114 0.000 1.217 187 R CB -0.751 29.363 30.300 -0.310 0.000 1.389 187 R HN 0.171 nan 8.270 nan 0.000 0.392 188 S N 0.472 116.100 115.700 -0.120 0.000 2.400 188 S HA -0.108 4.362 4.470 -0.000 0.000 0.234 188 S C 0.910 175.488 174.600 -0.036 0.000 1.049 188 S CA 1.577 59.730 58.200 -0.079 0.000 1.039 188 S CB -0.234 62.924 63.200 -0.069 0.000 0.856 188 S HN 0.558 nan 8.310 nan 0.000 0.465 196 E N 2.148 122.398 120.200 0.084 0.000 2.597 196 E HA 0.251 4.601 4.350 -0.000 0.000 0.235 196 E C -0.047 176.532 176.600 -0.036 0.000 1.155 196 E CA -0.350 56.050 56.400 0.001 0.000 1.199 196 E CB -0.504 29.198 29.700 0.003 0.000 1.409 196 E HN 0.500 nan 8.360 nan 0.000 0.453 197 N N 1.082 119.754 118.700 -0.047 0.000 2.178 197 N HA -0.010 4.730 4.740 -0.000 0.000 0.222 197 N C -0.461 175.055 175.510 0.010 0.000 1.350 197 N CA -0.167 52.882 53.050 -0.002 0.000 0.874 197 N CB 0.375 38.844 38.487 -0.030 0.000 1.086 197 N HN 0.208 nan 8.380 nan 0.000 0.452 198 F N -1.860 118.104 119.950 0.024 0.000 2.690 198 F HA 0.390 4.917 4.527 -0.000 0.000 0.311 198 F C -1.202 174.603 175.800 0.009 0.000 1.111 198 F CA -1.060 56.979 58.000 0.064 0.000 1.003 198 F CB 1.501 40.593 39.000 0.152 0.000 1.283 198 F HN 0.267 nan 8.300 nan 0.000 0.442 199 I N 3.533 124.280 120.570 0.296 0.000 2.359 199 I HA 0.317 4.487 4.170 -0.000 0.000 0.294 199 I C -0.661 175.418 176.117 -0.063 0.000 0.987 199 I CA -0.461 60.885 61.300 0.076 0.000 1.225 199 I CB 1.820 39.852 38.000 0.054 0.000 1.366 199 I HN 0.475 nan 8.210 nan 0.000 0.466 200 Q N 3.842 123.521 119.800 -0.201 0.000 2.307 200 Q HA 0.455 4.794 4.340 -0.000 0.000 0.262 200 Q C -0.732 175.130 176.000 -0.230 0.000 0.961 200 Q CA -0.299 55.262 55.803 -0.404 0.000 0.882 200 Q CB 2.029 30.479 28.738 -0.480 0.000 1.264 200 Q HN 0.622 nan 8.270 nan 0.000 0.446 201 T N 0.900 115.335 114.554 -0.199 0.000 2.886 201 T HA 0.142 4.492 4.350 -0.000 0.000 0.292 201 T C 0.013 174.657 174.700 -0.092 0.000 1.012 201 T CA -0.773 61.260 62.100 -0.112 0.000 0.982 201 T CB 0.859 69.693 68.868 -0.057 0.000 1.018 201 T HN 0.704 nan 8.240 nan 0.000 0.451 202 D N 2.737 123.097 120.400 -0.068 0.000 2.363 202 D HA 0.111 4.751 4.640 -0.000 0.000 0.226 202 D C 0.830 177.121 176.300 -0.016 0.000 1.020 202 D CA -0.102 53.871 54.000 -0.044 0.000 0.892 202 D CB -0.172 40.607 40.800 -0.035 0.000 0.900 202 D HN 0.488 nan 8.370 nan 0.000 0.531 203 A N 0.374 123.187 122.820 -0.011 0.000 3.015 203 A HA 0.620 4.940 4.320 -0.000 0.000 0.293 203 A C 0.054 177.641 177.584 0.004 0.000 1.572 203 A CA -0.212 51.829 52.037 0.008 0.000 1.274 203 A CB -0.553 18.457 19.000 0.017 0.000 1.156 203 A HN 0.366 nan 8.150 nan 0.000 0.562 204 A N 1.878 124.701 122.820 0.004 0.000 2.459 204 A HA 0.622 4.941 4.320 -0.000 0.000 0.296 204 A C -0.628 176.962 177.584 0.010 0.000 1.039 204 A CA -0.687 51.353 52.037 0.006 0.000 0.698 204 A CB 0.504 19.509 19.000 0.008 0.000 1.261 204 A HN 0.768 nan 8.150 nan 0.000 0.405 205 I N 1.262 121.830 120.570 -0.003 0.000 2.496 205 I HA 0.215 4.384 4.170 -0.000 0.000 0.285 205 I C 0.801 176.941 176.117 0.038 0.000 1.080 205 I CA -0.809 60.499 61.300 0.012 0.000 1.404 205 I CB 0.147 38.122 38.000 -0.041 0.000 1.403 205 I HN 0.630 nan 8.210 nan 0.000 0.539 206 N N 5.943 124.696 118.700 0.088 0.000 2.412 206 N HA -0.037 4.703 4.740 -0.000 0.000 0.258 206 N C 0.483 176.094 175.510 0.167 0.000 1.236 206 N CA 0.267 53.379 53.050 0.104 0.000 0.882 206 N CB 0.307 38.852 38.487 0.097 0.000 1.066 206 N HN 0.655 nan 8.380 nan 0.000 0.465 207 R N 0.043 120.617 120.500 0.123 0.000 4.000 207 R HA -0.176 4.164 4.340 -0.000 0.000 0.362 207 R C 0.602 177.017 176.300 0.192 0.000 1.183 207 R CA 1.045 57.241 56.100 0.160 0.000 1.011 207 R CB -1.917 28.502 30.300 0.198 0.000 1.501 207 R HN 0.685 nan 8.270 nan 0.000 0.553 208 G N -0.061 108.766 108.800 0.045 0.000 2.521 208 G HA2 0.489 4.449 3.960 -0.000 0.000 0.323 208 G HA3 0.489 4.449 3.960 -0.000 0.000 0.323 208 G C -0.502 174.332 174.900 -0.109 0.000 1.211 208 G CA -0.682 44.316 45.100 -0.171 0.000 0.979 208 G HN 0.054 nan 8.290 nan 0.000 0.490 209 N N 0.144 118.761 118.700 -0.138 0.000 2.472 209 N HA 0.460 5.199 4.740 -0.000 0.000 0.277 209 N C 0.329 175.815 175.510 -0.039 0.000 1.081 209 N CA -0.146 52.862 53.050 -0.069 0.000 0.973 209 N CB 1.609 40.084 38.487 -0.021 0.000 1.105 209 N HN 0.680 nan 8.380 nan 0.000 0.470 210 A N 1.680 124.497 122.820 -0.004 0.000 2.532 210 A HA 0.311 4.631 4.320 -0.000 0.000 0.269 210 A C 1.327 178.960 177.584 0.080 0.000 1.079 210 A CA 0.363 52.428 52.037 0.047 0.000 0.800 210 A CB -0.975 18.075 19.000 0.083 0.000 1.000 210 A HN 0.704 nan 8.150 nan 0.000 0.522 211 G N 2.432 111.249 108.800 0.028 0.000 2.421 211 G HA2 0.364 4.324 3.960 -0.000 0.000 0.238 211 G HA3 0.364 4.324 3.960 -0.000 0.000 0.238 211 G C 1.008 175.931 174.900 0.038 0.000 1.544 211 G CA 0.368 45.481 45.100 0.021 0.000 1.044 211 G HN 1.018 nan 8.290 nan 0.000 0.537 212 G N -0.298 108.515 108.800 0.021 0.000 2.606 212 G HA2 0.485 4.445 3.960 -0.000 0.000 0.213 212 G HA3 0.485 4.445 3.960 -0.000 0.000 0.213 212 G C 0.697 175.613 174.900 0.027 0.000 2.020 212 G CA 0.693 45.806 45.100 0.021 0.000 0.814 212 G HN 1.053 nan 8.290 nan 0.000 0.685 213 A N -0.292 122.540 122.820 0.020 0.000 2.425 213 A HA 0.597 4.917 4.320 -0.000 0.000 0.249 213 A C -0.517 177.082 177.584 0.025 0.000 1.084 213 A CA -0.076 51.974 52.037 0.022 0.000 0.781 213 A CB 0.334 19.344 19.000 0.017 0.000 1.019 213 A HN 0.436 nan 8.150 nan 0.000 0.490 214 L N 3.731 124.971 121.223 0.028 0.000 2.343 214 L HA 0.572 4.912 4.340 -0.000 0.000 0.278 214 L C -1.175 175.710 176.870 0.025 0.000 0.996 214 L CA -0.443 54.414 54.840 0.029 0.000 0.831 214 L CB 1.422 43.502 42.059 0.035 0.000 1.232 214 L HN 0.540 nan 8.230 nan 0.000 0.413 215 V N 4.280 124.209 119.914 0.025 0.000 2.914 215 V HA 0.430 4.549 4.120 -0.000 0.000 0.314 215 V C -0.330 175.782 176.094 0.030 0.000 1.084 215 V CA -0.720 61.594 62.300 0.024 0.000 0.963 215 V CB 2.617 34.452 31.823 0.020 0.000 1.025 215 V HN 0.945 nan 8.190 nan 0.000 0.432 216 N N 3.765 122.483 118.700 0.030 0.000 2.476 216 N HA 0.231 4.971 4.740 -0.000 0.000 0.287 216 N C 0.570 176.104 175.510 0.040 0.000 1.262 216 N CA -0.552 52.523 53.050 0.042 0.000 0.980 216 N CB 0.241 38.749 38.487 0.036 0.000 1.163 216 N HN 0.290 nan 8.380 nan 0.000 0.592 217 L N -0.537 120.717 121.223 0.051 0.000 2.265 217 L HA 0.018 4.357 4.340 -0.000 0.000 0.215 217 L C 0.913 177.793 176.870 0.017 0.000 1.117 217 L CA 1.268 56.127 54.840 0.031 0.000 0.782 217 L CB -1.651 40.427 42.059 0.032 0.000 0.914 217 L HN 0.584 nan 8.230 nan 0.000 0.441 218 N N -0.055 118.656 118.700 0.019 0.000 2.383 218 N HA 0.084 4.824 4.740 -0.000 0.000 0.192 218 N C 1.380 176.896 175.510 0.010 0.000 1.141 218 N CA 0.838 53.895 53.050 0.012 0.000 0.851 218 N CB 0.407 38.901 38.487 0.012 0.000 0.976 218 N HN 0.360 nan 8.380 nan 0.000 0.465 219 G N 0.624 109.432 108.800 0.012 0.000 2.143 219 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.249 219 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.249 219 G C -0.221 174.685 174.900 0.011 0.000 0.981 219 G CA -0.154 44.953 45.100 0.011 0.000 0.665 219 G HN 0.405 nan 8.290 nan 0.000 0.528 220 E N -0.572 119.635 120.200 0.012 0.000 2.266 220 E HA 0.538 4.888 4.350 -0.000 0.000 0.277 220 E C 0.232 176.839 176.600 0.012 0.000 1.018 220 E CA -1.017 55.389 56.400 0.011 0.000 0.840 220 E CB 1.639 31.345 29.700 0.010 0.000 1.082 220 E HN 0.196 nan 8.360 nan 0.000 0.395 221 L N 4.967 126.197 121.223 0.011 0.000 2.500 221 L HA 0.042 4.382 4.340 -0.000 0.000 0.272 221 L C 0.445 177.322 176.870 0.011 0.000 1.149 221 L CA 0.804 55.651 54.840 0.012 0.000 0.897 221 L CB 0.113 42.178 42.059 0.010 0.000 1.178 221 L HN 0.648 nan 8.230 nan 0.000 0.473 222 I N 1.730 122.309 120.570 0.015 0.000 4.018 222 I HA 0.637 4.806 4.170 -0.000 0.000 0.337 222 I C 0.625 176.752 176.117 0.017 0.000 1.327 222 I CA 0.189 61.496 61.300 0.012 0.000 1.100 222 I CB 0.042 38.050 38.000 0.012 0.000 1.025 222 I HN 0.627 nan 8.210 nan 0.000 0.396 223 G N 1.244 110.058 108.800 0.023 0.000 2.355 223 G HA2 0.469 4.428 3.960 -0.000 0.000 0.296 223 G HA3 0.469 4.428 3.960 -0.000 0.000 0.296 223 G C -2.130 172.795 174.900 0.042 0.000 1.507 223 G CA -0.615 44.506 45.100 0.035 0.000 0.823 223 G HN -0.017 nan 8.290 nan 0.000 0.569 224 I N 0.838 121.440 120.570 0.054 0.000 2.378 224 I HA 0.321 4.491 4.170 -0.000 0.000 0.291 224 I C 0.052 176.225 176.117 0.093 0.000 0.992 224 I CA -0.903 60.431 61.300 0.057 0.000 1.154 224 I CB 1.627 39.650 38.000 0.039 0.000 1.315 224 I HN 0.456 nan 8.210 nan 0.000 0.448 225 N N 3.458 122.211 118.700 0.089 0.000 2.497 225 N HA 0.309 5.049 4.740 -0.000 0.000 0.268 225 N C -0.121 175.474 175.510 0.142 0.000 1.171 225 N CA 0.080 53.201 53.050 0.119 0.000 0.948 225 N CB 0.739 39.278 38.487 0.087 0.000 1.069 225 N HN 0.577 nan 8.380 nan 0.000 0.460 226 T N 0.308 114.974 114.554 0.187 0.000 2.905 226 T HA 0.743 5.092 4.350 -0.000 0.000 0.283 226 T C -1.235 173.548 174.700 0.139 0.000 1.031 226 T CA -0.763 61.453 62.100 0.193 0.000 1.002 226 T CB 0.871 69.882 68.868 0.238 0.000 1.200 226 T HN 0.438 nan 8.240 nan 0.000 0.560 227 A N 2.104 124.988 122.820 0.106 0.000 2.293 227 A HA 0.506 4.826 4.320 -0.000 0.000 0.312 227 A C 1.372 178.901 177.584 -0.092 0.000 1.309 227 A CA -0.712 51.297 52.037 -0.047 0.000 0.839 227 A CB -0.354 18.515 19.000 -0.218 0.000 1.155 227 A HN 0.885 nan 8.150 nan 0.000 0.501 228 I N 0.858 121.296 120.570 -0.219 0.000 2.315 228 I HA -0.047 4.123 4.170 -0.000 0.000 0.248 228 I C 0.251 176.254 176.117 -0.192 0.000 1.117 228 I CA 1.054 62.182 61.300 -0.286 0.000 1.404 228 I CB -0.307 37.305 38.000 -0.648 0.000 1.071 228 I HN 0.463 nan 8.210 nan 0.000 0.419 229 L N 3.003 124.118 121.223 -0.181 0.000 2.423 229 L HA 0.517 4.856 4.340 -0.000 0.000 0.249 229 L C 0.298 177.094 176.870 -0.123 0.000 1.276 229 L CA -0.518 54.241 54.840 -0.135 0.000 1.199 229 L CB -0.364 41.621 42.059 -0.123 0.000 1.407 229 L HN 0.191 nan 8.230 nan 0.000 0.410 230 A N 1.830 124.592 122.820 -0.095 0.000 2.289 230 A HA 0.574 4.894 4.320 -0.000 0.000 0.298 230 A C -0.989 176.558 177.584 -0.062 0.000 1.208 230 A CA -1.047 50.944 52.037 -0.077 0.000 0.845 230 A CB 0.197 19.180 19.000 -0.028 0.000 1.125 230 A HN 0.480 nan 8.150 nan 0.000 0.517 231 P HA -0.031 nan 4.420 nan 0.000 0.240 231 P C -0.548 176.689 177.300 -0.106 0.000 1.186 231 P CA 1.407 64.462 63.100 -0.076 0.000 0.755 231 P CB -0.019 31.642 31.700 -0.065 0.000 0.870 232 D N -0.575 119.744 120.400 -0.136 0.000 2.389 232 D HA 0.315 4.954 4.640 -0.000 0.000 0.256 232 D C 0.321 176.494 176.300 -0.212 0.000 1.239 232 D CA -0.725 53.190 54.000 -0.142 0.000 0.925 232 D CB 0.148 40.895 40.800 -0.089 0.000 1.145 232 D HN -0.088 nan 8.370 nan 0.000 0.542 233 G N 2.479 111.087 108.800 -0.321 0.000 2.138 233 G HA2 0.421 4.380 3.960 -0.000 0.000 0.263 233 G HA3 0.421 4.380 3.960 -0.000 0.000 0.263 233 G C 0.401 175.191 174.900 -0.184 0.000 1.103 233 G CA 0.236 45.090 45.100 -0.411 0.000 1.014 233 G HN 0.630 nan 8.290 nan 0.000 0.418 234 G N 1.706 110.416 108.800 -0.150 0.000 2.623 234 G HA2 0.479 4.439 3.960 -0.000 0.000 0.290 234 G HA3 0.479 4.439 3.960 -0.000 0.000 0.290 234 G C -1.136 173.733 174.900 -0.052 0.000 1.437 234 G CA -0.887 44.166 45.100 -0.078 0.000 0.798 234 G HN 0.536 nan 8.290 nan 0.000 0.488 235 N N -0.191 118.499 118.700 -0.017 0.000 2.456 235 N HA 0.357 5.097 4.740 -0.000 0.000 0.296 235 N C 0.719 176.239 175.510 0.016 0.000 1.102 235 N CA -0.533 52.524 53.050 0.012 0.000 0.924 235 N CB 2.341 40.844 38.487 0.027 0.000 1.186 235 N HN 0.499 nan 8.380 nan 0.000 0.492 236 I N -0.006 120.592 120.570 0.047 0.000 3.941 236 I HA 0.253 4.423 4.170 -0.000 0.000 0.321 236 I C 0.911 177.063 176.117 0.058 0.000 1.284 236 I CA 0.547 61.876 61.300 0.049 0.000 1.226 236 I CB 0.253 38.300 38.000 0.078 0.000 1.045 236 I HN 0.736 nan 8.210 nan 0.000 0.420 237 G N 1.788 110.624 108.800 0.059 0.000 2.551 237 G HA2 -0.050 3.909 3.960 -0.000 0.000 0.186 237 G HA3 -0.050 3.909 3.960 -0.000 0.000 0.186 237 G C -0.086 174.827 174.900 0.023 0.000 1.002 237 G CA 0.067 45.189 45.100 0.037 0.000 0.723 237 G HN 0.330 nan 8.290 nan 0.000 0.481 238 I N 0.418 121.009 120.570 0.034 0.000 3.004 238 I HA 0.630 4.800 4.170 -0.000 0.000 0.305 238 I C 0.026 176.141 176.117 -0.004 0.000 1.312 238 I CA -0.646 60.634 61.300 -0.034 0.000 0.992 238 I CB 2.087 40.014 38.000 -0.123 0.000 1.282 238 I HN 0.196 nan 8.210 nan 0.000 0.449 239 G N 3.430 112.192 108.800 -0.064 0.000 2.389 239 G HA2 0.628 4.588 3.960 -0.000 0.000 0.317 239 G HA3 0.628 4.588 3.960 -0.000 0.000 0.317 239 G C -1.515 173.305 174.900 -0.133 0.000 1.137 239 G CA -0.201 44.911 45.100 0.019 0.000 0.870 239 G HN 0.284 nan 8.290 nan 0.000 0.496 240 F N 0.235 120.129 119.950 -0.094 0.000 2.538 240 F HA 0.777 5.303 4.527 -0.001 0.000 0.325 240 F C 0.512 176.343 175.800 0.051 0.000 1.066 240 F CA -0.737 57.185 58.000 -0.129 0.000 0.946 240 F CB 2.600 41.347 39.000 -0.422 0.000 1.199 240 F HN 0.681 nan 8.300 nan 0.000 0.473 241 A N 2.401 125.450 122.820 0.382 0.000 2.574 241 A HA 0.725 5.045 4.320 -0.000 0.000 0.297 241 A C -1.416 176.384 177.584 0.360 0.000 1.062 241 A CA -0.679 51.545 52.037 0.311 0.000 0.686 241 A CB 1.144 20.240 19.000 0.160 0.000 1.285 241 A HN 0.528 nan 8.150 nan 0.000 0.403 242 I N 2.830 123.524 120.570 0.207 0.000 2.529 242 I HA 0.272 4.441 4.170 -0.000 0.000 0.284 242 I C -1.991 174.150 176.117 0.040 0.000 1.082 242 I CA -1.716 59.611 61.300 0.046 0.000 1.406 242 I CB 0.615 38.608 38.000 -0.012 0.000 1.405 242 I HN 0.395 nan 8.210 nan 0.000 0.548 243 P HA 0.118 nan 4.420 nan 0.000 0.277 243 P C 0.777 178.072 177.300 -0.009 0.000 1.240 243 P CA -0.287 62.816 63.100 0.005 0.000 0.798 243 P CB 0.698 32.392 31.700 -0.009 0.000 0.979 244 S N 1.832 117.531 115.700 -0.002 0.000 2.372 244 S HA -0.237 4.233 4.470 -0.000 0.000 0.227 244 S C 0.904 175.496 174.600 -0.014 0.000 1.044 244 S CA 1.034 59.231 58.200 -0.005 0.000 1.050 244 S CB -1.550 61.649 63.200 -0.001 0.000 0.901 244 S HN 0.532 nan 8.310 nan 0.000 0.447 248 K N 1.248 121.635 120.400 -0.023 0.000 2.057 248 K HA -0.243 4.077 4.320 -0.000 0.000 0.207 248 K C 1.816 178.400 176.600 -0.027 0.000 1.049 248 K CA 2.458 58.731 56.287 -0.023 0.000 0.931 248 K CB -0.076 32.415 32.500 -0.016 0.000 0.714 248 K HN 0.522 nan 8.250 nan 0.000 0.440 249 N N 0.831 119.518 118.700 -0.023 0.000 2.080 249 N HA -0.136 4.604 4.740 -0.000 0.000 0.189 249 N C 1.902 177.401 175.510 -0.017 0.000 1.036 249 N CA 1.288 54.328 53.050 -0.016 0.000 0.846 249 N CB -0.279 38.201 38.487 -0.013 0.000 1.015 249 N HN 0.155 nan 8.380 nan 0.000 0.423 250 L N -0.368 120.841 121.223 -0.024 0.000 2.043 250 L HA -0.185 4.155 4.340 -0.000 0.000 0.212 250 L C 2.354 179.204 176.870 -0.033 0.000 1.075 250 L CA 1.558 56.383 54.840 -0.024 0.000 0.752 250 L CB -0.801 41.238 42.059 -0.033 0.000 0.891 250 L HN 0.319 nan 8.230 nan 0.000 0.432 251 T N -1.421 113.103 114.554 -0.050 0.000 2.821 251 T HA -0.129 4.221 4.350 -0.000 0.000 0.267 251 T C 2.030 176.658 174.700 -0.120 0.000 1.046 251 T CA 1.539 63.588 62.100 -0.086 0.000 1.139 251 T CB 0.043 68.862 68.868 -0.081 0.000 0.871 251 T HN 0.314 nan 8.240 nan 0.000 0.454 252 S N 1.019 116.666 115.700 -0.089 0.000 2.423 252 S HA 0.037 4.507 4.470 -0.000 0.000 0.231 252 S C 1.190 175.727 174.600 -0.105 0.000 1.014 252 S CA 0.657 58.795 58.200 -0.103 0.000 0.965 252 S CB -0.092 63.071 63.200 -0.063 0.000 0.785 252 S HN 0.590 nan 8.310 nan 0.000 0.495 256 E N 0.174 120.201 120.200 -0.288 0.000 2.274 256 E HA -0.052 4.297 4.350 -0.000 0.000 0.194 256 E C 1.239 177.495 176.600 -0.573 0.000 0.996 256 E CA 1.921 58.021 56.400 -0.501 0.000 0.840 256 E CB 0.075 29.293 29.700 -0.803 0.000 0.772 256 E HN 0.825 nan 8.360 nan 0.000 0.491 257 Y N -2.955 117.325 120.300 -0.034 0.000 2.666 257 Y HA 0.348 4.898 4.550 -0.000 0.000 0.260 257 Y C 1.316 177.201 175.900 -0.024 0.000 1.089 257 Y CA -0.216 57.870 58.100 -0.024 0.000 1.246 257 Y CB 1.384 39.830 38.460 -0.023 0.000 1.353 257 Y HN 0.093 nan 8.280 nan 0.000 0.558 258 G N 0.943 109.792 108.800 0.082 0.000 2.245 258 G HA2 -0.265 3.694 3.960 -0.000 0.000 0.264 258 G HA3 -0.265 3.694 3.960 -0.000 0.000 0.264 258 G C 0.127 175.059 174.900 0.053 0.000 0.985 258 G CA 0.735 45.864 45.100 0.048 0.000 0.625 258 G HN 0.448 nan 8.290 nan 0.000 0.536 259 Q N -1.272 118.587 119.800 0.098 0.000 2.630 259 Q HA 0.611 4.951 4.340 -0.000 0.000 0.295 259 Q C -1.427 174.628 176.000 0.091 0.000 0.944 259 Q CA -0.457 55.385 55.803 0.064 0.000 0.766 259 Q CB 1.600 30.356 28.738 0.031 0.000 1.471 259 Q HN 1.003 nan 8.270 nan 0.000 0.416 260 V N 1.529 121.465 119.914 0.037 0.000 2.406 260 V HA 0.344 4.464 4.120 -0.000 0.000 0.272 260 V C -0.491 175.586 176.094 -0.029 0.000 1.043 260 V CA -0.316 62.001 62.300 0.029 0.000 0.915 260 V CB 0.743 32.569 31.823 0.006 0.000 0.988 260 V HN 0.693 nan 8.190 nan 0.000 0.466 261 K N 6.498 126.848 120.400 -0.083 0.000 2.383 261 K HA 0.323 4.643 4.320 -0.000 0.000 0.286 261 K C -0.105 176.439 176.600 -0.094 0.000 1.051 261 K CA -0.445 55.747 56.287 -0.158 0.000 0.974 261 K CB 0.388 32.700 32.500 -0.313 0.000 0.968 261 K HN 0.565 nan 8.250 nan 0.000 0.475 262 R N 1.223 121.675 120.500 -0.079 0.000 2.442 262 R HA 0.036 4.375 4.340 -0.000 0.000 0.291 262 R C 0.960 177.227 176.300 -0.056 0.000 1.069 262 R CA -0.178 55.888 56.100 -0.056 0.000 1.022 262 R CB 0.744 31.016 30.300 -0.046 0.000 0.976 262 R HN 0.905 nan 8.270 nan 0.000 0.443 263 G N 2.360 111.134 108.800 -0.043 0.000 3.440 263 G HA2 -0.040 3.920 3.960 -0.000 0.000 0.263 263 G HA3 -0.040 3.920 3.960 -0.000 0.000 0.263 263 G C -0.003 174.879 174.900 -0.029 0.000 1.236 263 G CA -0.378 44.700 45.100 -0.037 0.000 0.927 263 G HN 0.651 nan 8.290 nan 0.000 0.530 264 E N 0.599 120.781 120.200 -0.030 0.000 2.877 264 E HA -0.005 4.344 4.350 -0.000 0.000 0.230 264 E C -0.016 176.572 176.600 -0.020 0.000 1.126 264 E CA 0.105 56.491 56.400 -0.024 0.000 0.946 264 E CB -0.364 29.321 29.700 -0.025 0.000 0.965 264 E HN 0.482 nan 8.360 nan 0.000 0.529 265 L N 0.294 121.508 121.223 -0.015 0.000 2.534 265 L HA 0.507 4.847 4.340 -0.000 0.000 0.259 265 L C 0.370 177.236 176.870 -0.006 0.000 1.108 265 L CA -0.891 53.942 54.840 -0.011 0.000 0.905 265 L CB 1.065 43.115 42.059 -0.014 0.000 1.138 265 L HN 0.363 nan 8.230 nan 0.000 0.475 266 G N 3.369 112.169 108.800 0.001 0.000 2.662 266 G HA2 0.369 4.329 3.960 -0.000 0.000 0.215 266 G HA3 0.369 4.329 3.960 -0.000 0.000 0.215 266 G C 0.313 175.213 174.900 0.000 0.000 1.310 266 G CA 1.589 46.692 45.100 0.005 0.000 0.849 266 G HN 0.630 nan 8.290 nan 0.000 0.568 270 T N -1.724 112.959 114.554 0.215 0.000 3.143 270 T HA 0.586 4.935 4.350 -0.000 0.000 0.312 270 T C -0.211 174.469 174.700 -0.033 0.000 0.986 270 T CA -0.327 61.815 62.100 0.070 0.000 1.024 270 T CB 1.965 70.831 68.868 -0.005 0.000 1.030 270 T HN 0.942 nan 8.240 nan 0.000 0.448 271 E N 2.593 122.587 120.200 -0.343 0.000 2.721 271 E HA -0.120 4.230 4.350 -0.000 0.000 0.284 271 E C -0.760 175.578 176.600 -0.437 0.000 1.053 271 E CA -0.003 55.908 56.400 -0.814 0.000 1.015 271 E CB 0.454 29.076 29.700 -1.797 0.000 1.051 271 E HN 0.724 nan 8.360 nan 0.000 0.465 272 L N 3.753 124.793 121.223 -0.304 0.000 2.380 272 L HA 0.028 4.368 4.340 -0.000 0.000 0.273 272 L C 0.499 177.235 176.870 -0.223 0.000 1.138 272 L CA 0.134 54.872 54.840 -0.170 0.000 0.832 272 L CB 0.162 42.224 42.059 0.005 0.000 1.124 272 L HN 0.807 nan 8.230 nan 0.000 0.454 273 N N -0.150 118.410 118.700 -0.234 0.000 2.968 273 N HA -0.159 4.580 4.740 -0.000 0.000 0.199 273 N C 0.248 175.635 175.510 -0.204 0.000 0.935 273 N CA 1.029 53.971 53.050 -0.180 0.000 1.036 273 N CB -1.001 37.415 38.487 -0.119 0.000 1.008 273 N HN 0.703 nan 8.380 nan 0.000 0.568 274 S N 0.065 115.598 115.700 -0.277 0.000 2.596 274 S HA 0.316 4.786 4.470 -0.000 0.000 0.262 274 S C 1.308 175.772 174.600 -0.227 0.000 1.218 274 S CA -0.316 57.741 58.200 -0.239 0.000 0.998 274 S CB 1.436 64.479 63.200 -0.263 0.000 1.060 274 S HN 0.068 nan 8.310 nan 0.000 0.552 275 E N 0.519 120.612 120.200 -0.178 0.000 2.000 275 E HA -0.087 4.263 4.350 -0.000 0.000 0.199 275 E C 1.884 178.378 176.600 -0.176 0.000 1.011 275 E CA 1.561 57.875 56.400 -0.144 0.000 0.836 275 E CB -0.686 28.954 29.700 -0.099 0.000 0.778 275 E HN 0.661 nan 8.360 nan 0.000 0.462 276 L N -0.018 121.092 121.223 -0.188 0.000 2.478 276 L HA -0.024 4.316 4.340 -0.000 0.000 0.223 276 L C 2.232 178.863 176.870 -0.399 0.000 1.140 276 L CA 0.510 55.240 54.840 -0.183 0.000 0.842 276 L CB -0.301 41.710 42.059 -0.081 0.000 0.953 276 L HN 0.066 nan 8.230 nan 0.000 0.452 277 A N -0.294 122.099 122.820 -0.711 0.000 1.862 277 A HA -0.042 4.278 4.320 -0.000 0.000 0.211 277 A C 2.308 179.455 177.584 -0.729 0.000 1.220 277 A CA 0.528 51.664 52.037 -1.501 0.000 0.616 277 A CB -0.163 17.918 19.000 -1.532 0.000 0.878 277 A HN 0.018 nan 8.150 nan 0.000 0.453 278 K N 0.619 120.768 120.400 -0.419 0.000 2.152 278 K HA -0.002 4.318 4.320 -0.000 0.000 0.206 278 K C 1.342 177.857 176.600 -0.142 0.000 1.048 278 K CA 0.836 56.993 56.287 -0.217 0.000 0.933 278 K CB -1.007 31.395 32.500 -0.162 0.000 0.721 278 K HN 0.501 nan 8.250 nan 0.000 0.447 282 V N 1.556 121.499 119.914 0.048 0.000 4.554 282 V HA -0.177 3.943 4.120 -0.000 0.000 0.260 282 V C -0.854 175.253 176.094 0.020 0.000 0.402 282 V CA 1.373 63.690 62.300 0.029 0.000 0.845 282 V CB -1.226 30.600 31.823 0.004 0.000 0.843 282 V HN 0.651 nan 8.190 nan 0.000 1.359 283 D N 0.916 121.330 120.400 0.023 0.000 2.485 283 D HA 0.600 5.240 4.640 -0.000 0.000 0.229 283 D C 0.508 176.818 176.300 0.017 0.000 1.101 283 D CA 0.767 54.777 54.000 0.016 0.000 0.906 283 D CB 0.969 41.776 40.800 0.013 0.000 1.019 283 D HN 1.313 nan 8.370 nan 0.000 0.516 284 A N 3.589 126.418 122.820 0.016 0.000 4.307 284 A HA -0.169 4.150 4.320 -0.000 0.000 0.183 284 A C 0.861 178.459 177.584 0.023 0.000 1.222 284 A CA 0.618 52.665 52.037 0.016 0.000 0.957 284 A CB -2.167 16.841 19.000 0.013 0.000 0.929 284 A HN 0.651 nan 8.150 nan 0.000 0.572 285 Q N 0.281 120.096 119.800 0.025 0.000 2.919 285 Q HA 0.342 4.681 4.340 -0.000 0.000 0.212 285 Q C 0.683 176.703 176.000 0.033 0.000 1.211 285 Q CA 0.502 56.325 55.803 0.033 0.000 1.289 285 Q CB 0.189 28.941 28.738 0.023 0.000 1.748 285 Q HN 1.257 nan 8.270 nan 0.000 0.684 286 R N 0.121 120.641 120.500 0.035 0.000 2.448 286 R HA -0.130 4.210 4.340 -0.000 0.000 0.336 286 R C -0.850 175.479 176.300 0.048 0.000 1.038 286 R CA 0.500 56.622 56.100 0.037 0.000 0.804 286 R CB -1.694 28.623 30.300 0.028 0.000 2.350 286 R HN 1.073 nan 8.270 nan 0.000 0.484 287 G N 0.654 109.493 108.800 0.065 0.000 2.336 287 G HA2 0.517 4.477 3.960 -0.000 0.000 0.286 287 G HA3 0.517 4.477 3.960 -0.000 0.000 0.286 287 G C -1.727 173.240 174.900 0.112 0.000 1.269 287 G CA -0.260 44.886 45.100 0.077 0.000 0.873 287 G HN 0.804 nan 8.290 nan 0.000 0.494 288 A N -0.228 122.660 122.820 0.114 0.000 2.253 288 A HA 0.705 5.025 4.320 -0.000 0.000 0.316 288 A C -0.574 177.088 177.584 0.130 0.000 1.327 288 A CA -0.439 51.692 52.037 0.157 0.000 0.917 288 A CB 0.223 19.315 19.000 0.153 0.000 1.162 288 A HN 1.408 nan 8.150 nan 0.000 0.535 289 F N 3.123 123.071 119.950 -0.004 0.000 2.406 289 F HA 0.507 5.034 4.527 -0.000 0.000 0.327 289 F C -0.063 175.733 175.800 -0.006 0.000 1.153 289 F CA 0.229 58.213 58.000 -0.026 0.000 1.218 289 F CB 1.099 40.055 39.000 -0.072 0.000 1.215 289 F HN 0.282 nan 8.300 nan 0.000 0.570 290 V N 4.991 124.407 119.914 -0.830 0.000 2.462 290 V HA 0.126 4.246 4.120 -0.000 0.000 0.288 290 V C 0.255 176.035 176.094 -0.523 0.000 1.020 290 V CA 0.163 62.205 62.300 -0.431 0.000 0.857 290 V CB 0.886 32.521 31.823 -0.313 0.000 1.013 290 V HN 0.967 nan 8.190 nan 0.000 0.431 291 S N 3.904 119.625 115.700 0.035 0.000 2.348 291 S HA 0.108 4.578 4.470 -0.000 0.000 0.219 291 S C 0.717 175.353 174.600 0.061 0.000 1.033 291 S CA 0.325 58.663 58.200 0.229 0.000 0.974 291 S CB 0.124 63.515 63.200 0.318 0.000 0.868 291 S HN 0.681 nan 8.310 nan 0.000 0.459 292 Q N -0.943 118.879 119.800 0.036 0.000 2.427 292 Q HA 0.700 5.040 4.340 -0.000 0.000 0.232 292 Q C -0.082 175.911 176.000 -0.011 0.000 1.018 292 Q CA -0.093 55.718 55.803 0.014 0.000 0.965 292 Q CB 2.090 30.843 28.738 0.025 0.000 1.232 292 Q HN 0.188 nan 8.270 nan 0.000 0.510 293 V N -0.382 119.527 119.914 -0.009 0.000 3.605 293 V HA 0.054 4.173 4.120 -0.000 0.000 0.262 293 V C 0.739 176.828 176.094 -0.009 0.000 1.741 293 V CA 0.287 62.578 62.300 -0.016 0.000 1.097 293 V CB 0.096 31.903 31.823 -0.027 0.000 0.934 293 V HN 0.743 nan 8.190 nan 0.000 0.373 294 L N 1.072 122.293 121.223 -0.004 0.000 2.197 294 L HA -0.110 4.229 4.340 -0.000 0.000 0.215 294 L C -0.364 176.505 176.870 -0.002 0.000 1.095 294 L CA 2.149 56.987 54.840 -0.002 0.000 0.764 294 L CB -1.697 40.363 42.059 0.001 0.000 0.897 294 L HN 0.376 nan 8.230 nan 0.000 0.436 295 P HA -0.171 nan 4.420 nan 0.000 0.221 295 P C 0.105 177.403 177.300 -0.004 0.000 1.141 295 P CA 1.133 64.232 63.100 -0.002 0.000 0.794 295 P CB -0.087 31.612 31.700 -0.001 0.000 0.764 296 N N -2.512 116.184 118.700 -0.006 0.000 2.741 296 N HA -0.128 4.612 4.740 -0.000 0.000 0.250 296 N C -0.570 174.936 175.510 -0.007 0.000 1.115 296 N CA 1.279 54.325 53.050 -0.007 0.000 0.724 296 N CB -2.237 36.248 38.487 -0.005 0.000 1.090 296 N HN 0.327 nan 8.380 nan 0.000 0.558 297 S N -0.607 115.088 115.700 -0.008 0.000 2.835 297 S HA 0.418 4.887 4.470 -0.000 0.000 0.286 297 S C 0.920 175.513 174.600 -0.011 0.000 1.194 297 S CA 0.318 58.513 58.200 -0.009 0.000 1.031 297 S CB 0.884 64.078 63.200 -0.009 0.000 1.216 297 S HN 0.848 nan 8.310 nan 0.000 0.502 298 S N 0.738 116.431 115.700 -0.011 0.000 3.521 298 S HA -0.264 4.206 4.470 -0.000 0.000 0.362 298 S C 0.775 175.364 174.600 -0.018 0.000 1.044 298 S CA 0.577 58.769 58.200 -0.013 0.000 1.091 298 S CB -2.122 61.070 63.200 -0.012 0.000 0.908 298 S HN 1.849 nan 8.310 nan 0.000 0.473 299 A N -0.384 122.426 122.820 -0.018 0.000 2.027 299 A HA 0.835 5.155 4.320 -0.000 0.000 0.196 299 A C 1.807 179.378 177.584 -0.022 0.000 1.573 299 A CA 0.694 52.717 52.037 -0.023 0.000 1.097 299 A CB -0.469 18.519 19.000 -0.021 0.000 1.196 299 A HN 1.661 nan 8.150 nan 0.000 0.462 300 A N -0.425 122.385 122.820 -0.017 0.000 2.308 300 A HA 0.314 4.634 4.320 -0.000 0.000 0.217 300 A C 1.659 179.235 177.584 -0.014 0.000 1.216 300 A CA 1.571 53.599 52.037 -0.014 0.000 0.864 300 A CB -0.064 18.930 19.000 -0.010 0.000 0.902 300 A HN 0.292 nan 8.150 nan 0.000 0.499 301 K N -0.800 119.591 120.400 -0.015 0.000 2.436 301 K HA 0.405 4.725 4.320 -0.000 0.000 0.198 301 K C 1.435 178.024 176.600 -0.018 0.000 1.174 301 K CA 1.101 57.380 56.287 -0.014 0.000 0.951 301 K CB -0.214 32.279 32.500 -0.010 0.000 1.040 301 K HN 0.101 nan 8.250 nan 0.000 0.536 302 A N 0.485 123.292 122.820 -0.023 0.000 2.235 302 A HA 0.327 4.647 4.320 -0.000 0.000 0.208 302 A C 1.333 178.897 177.584 -0.033 0.000 1.172 302 A CA 0.587 52.606 52.037 -0.030 0.000 0.786 302 A CB -0.907 18.072 19.000 -0.034 0.000 0.804 302 A HN 0.599 nan 8.150 nan 0.000 0.479 303 G N -0.708 108.075 108.800 -0.028 0.000 2.198 303 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.260 303 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.260 303 G C 0.009 174.887 174.900 -0.035 0.000 1.025 303 G CA 0.517 45.600 45.100 -0.029 0.000 0.769 303 G HN 0.498 nan 8.290 nan 0.000 0.507 304 I N -0.651 119.896 120.570 -0.038 0.000 2.460 304 I HA 0.675 4.844 4.170 -0.000 0.000 0.298 304 I C 0.273 176.361 176.117 -0.048 0.000 0.989 304 I CA -0.881 60.389 61.300 -0.049 0.000 1.173 304 I CB 1.956 39.923 38.000 -0.055 0.000 1.338 304 I HN 0.064 nan 8.210 nan 0.000 0.456 305 K N 3.510 123.875 120.400 -0.058 0.000 2.439 305 K HA 0.756 5.075 4.320 -0.000 0.000 0.260 305 K C -0.815 175.741 176.600 -0.074 0.000 1.032 305 K CA -0.514 55.742 56.287 -0.051 0.000 0.882 305 K CB 1.808 34.285 32.500 -0.037 0.000 1.420 305 K HN 0.617 nan 8.250 nan 0.000 0.455 306 A N 0.337 123.124 122.820 -0.055 0.000 2.583 306 A HA 0.378 4.698 4.320 -0.000 0.000 0.231 306 A C 1.188 178.711 177.584 -0.102 0.000 1.065 306 A CA 1.566 53.566 52.037 -0.062 0.000 0.760 306 A CB -1.163 17.834 19.000 -0.005 0.000 1.001 306 A HN 1.262 nan 8.150 nan 0.000 0.509 307 G N 0.899 109.590 108.800 -0.181 0.000 2.420 307 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.221 307 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.221 307 G C 0.257 174.860 174.900 -0.494 0.000 1.117 307 G CA 0.415 45.381 45.100 -0.223 0.000 0.657 307 G HN 0.958 nan 8.290 nan 0.000 0.512 308 D N 0.356 120.539 120.400 -0.361 0.000 2.371 308 D HA 0.267 4.907 4.640 -0.000 0.000 0.231 308 D C 0.885 176.923 176.300 -0.438 0.000 1.283 308 D CA 1.833 55.648 54.000 -0.308 0.000 0.884 308 D CB 0.771 41.444 40.800 -0.213 0.000 1.235 308 D HN 1.296 nan 8.370 nan 0.000 0.503 309 V N -0.954 118.824 119.914 -0.228 0.000 2.763 309 V HA 0.291 4.411 4.120 -0.000 0.000 0.257 309 V C -0.246 175.811 176.094 -0.063 0.000 0.906 309 V CA -0.991 61.223 62.300 -0.144 0.000 0.894 309 V CB 0.370 32.171 31.823 -0.037 0.000 1.052 309 V HN 0.205 nan 8.190 nan 0.000 0.491 310 I N 3.374 123.908 120.570 -0.059 0.000 2.692 310 I HA 0.483 4.653 4.170 -0.000 0.000 0.284 310 I C 1.282 177.402 176.117 0.004 0.000 1.159 310 I CA 1.160 62.444 61.300 -0.028 0.000 1.423 310 I CB 1.373 39.356 38.000 -0.027 0.000 1.380 310 I HN 0.760 nan 8.210 nan 0.000 0.580 311 T N 2.282 116.838 114.554 0.003 0.000 3.641 311 T HA 0.292 4.641 4.350 -0.000 0.000 0.313 311 T C -0.127 174.579 174.700 0.010 0.000 0.952 311 T CA -0.347 61.763 62.100 0.017 0.000 1.004 311 T CB -0.051 68.829 68.868 0.020 0.000 1.209 311 T HN 0.489 nan 8.240 nan 0.000 0.493 312 S N 1.295 116.996 115.700 0.002 0.000 2.550 312 S HA 0.756 5.226 4.470 -0.000 0.000 0.270 312 S C -1.757 172.840 174.600 -0.005 0.000 1.145 312 S CA -0.675 57.525 58.200 -0.001 0.000 0.852 312 S CB 2.386 65.581 63.200 -0.008 0.000 1.119 312 S HN 0.203 nan 8.310 nan 0.000 0.465 313 L N 3.439 124.664 121.223 0.002 0.000 2.435 313 L HA 0.508 4.848 4.340 -0.000 0.000 0.259 313 L C -0.267 176.614 176.870 0.018 0.000 1.563 313 L CA 0.439 55.281 54.840 0.003 0.000 0.789 313 L CB -0.215 41.849 42.059 0.009 0.000 0.989 313 L HN 0.832 nan 8.230 nan 0.000 0.522 314 N N 1.495 120.202 118.700 0.013 0.000 2.921 314 N HA -0.090 4.649 4.740 -0.000 0.000 0.248 314 N C 0.783 176.320 175.510 0.045 0.000 1.118 314 N CA 1.708 54.783 53.050 0.042 0.000 0.740 314 N CB -1.000 37.536 38.487 0.083 0.000 1.091 314 N HN 1.080 nan 8.380 nan 0.000 0.553 315 G N -1.020 107.796 108.800 0.026 0.000 2.792 315 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.201 315 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.201 315 G C -0.363 174.550 174.900 0.023 0.000 1.322 315 G CA -0.011 45.106 45.100 0.027 0.000 0.910 315 G HN 0.350 nan 8.290 nan 0.000 0.535 316 K N 2.593 123.009 120.400 0.027 0.000 2.419 316 K HA 0.314 4.634 4.320 -0.000 0.000 0.282 316 K C -2.458 174.153 176.600 0.019 0.000 1.056 316 K CA -1.027 55.274 56.287 0.023 0.000 1.035 316 K CB 0.814 33.329 32.500 0.026 0.000 0.921 316 K HN 0.152 nan 8.250 nan 0.000 0.472 317 P HA -0.046 nan 4.420 nan 0.000 0.260 317 P C -0.312 177.001 177.300 0.021 0.000 1.185 317 P CA 0.147 63.258 63.100 0.018 0.000 0.763 317 P CB 0.311 32.022 31.700 0.019 0.000 0.776 318 I N 3.654 124.238 120.570 0.024 0.000 2.293 318 I HA -0.024 4.146 4.170 -0.000 0.000 0.299 318 I C 1.786 177.931 176.117 0.047 0.000 1.153 318 I CA 0.574 61.893 61.300 0.031 0.000 1.302 318 I CB -0.425 37.593 38.000 0.030 0.000 1.460 318 I HN 0.424 nan 8.210 nan 0.000 0.552 319 S N 5.427 121.154 115.700 0.045 0.000 2.472 319 S HA -0.086 4.383 4.470 -0.000 0.000 0.213 319 S C 1.140 175.801 174.600 0.102 0.000 1.064 319 S CA 0.672 58.908 58.200 0.060 0.000 1.144 319 S CB -0.573 62.653 63.200 0.044 0.000 1.085 319 S HN 0.637 nan 8.310 nan 0.000 0.405 320 S N 1.904 117.667 115.700 0.106 0.000 2.640 320 S HA 0.426 4.896 4.470 -0.000 0.000 0.262 320 S C 1.035 175.780 174.600 0.243 0.000 1.232 320 S CA -0.272 58.053 58.200 0.209 0.000 0.988 320 S CB -0.218 63.016 63.200 0.056 0.000 1.034 320 S HN 0.605 nan 8.310 nan 0.000 0.569 321 F N -1.612 118.356 119.950 0.030 0.000 2.387 321 F HA 0.406 4.933 4.527 -0.000 0.000 0.294 321 F C 2.340 178.153 175.800 0.022 0.000 1.093 321 F CA -0.094 57.926 58.000 0.034 0.000 1.420 321 F CB -0.761 38.270 39.000 0.051 0.000 1.086 321 F HN 0.559 nan 8.300 nan 0.000 0.531 322 A N 1.116 123.608 122.820 -0.547 0.000 2.067 322 A HA 0.256 4.576 4.320 -0.000 0.000 0.217 322 A C 2.344 179.818 177.584 -0.184 0.000 1.156 322 A CA 0.950 52.759 52.037 -0.380 0.000 0.683 322 A CB -1.028 17.662 19.000 -0.518 0.000 0.808 322 A HN 0.443 nan 8.150 nan 0.000 0.455 323 A N 0.077 122.814 122.820 -0.139 0.000 1.940 323 A HA -0.107 4.213 4.320 -0.000 0.000 0.219 323 A C 2.141 179.705 177.584 -0.033 0.000 1.176 323 A CA 1.571 53.571 52.037 -0.061 0.000 0.631 323 A CB -0.511 18.477 19.000 -0.019 0.000 0.814 323 A HN 0.482 nan 8.150 nan 0.000 0.446 324 L N -1.884 119.331 121.223 -0.013 0.000 2.023 324 L HA -0.123 4.217 4.340 -0.000 0.000 0.205 324 L C 2.775 179.638 176.870 -0.010 0.000 1.073 324 L CA 1.445 56.287 54.840 0.003 0.000 0.745 324 L CB -0.366 41.712 42.059 0.032 0.000 0.900 324 L HN 0.275 nan 8.230 nan 0.000 0.435 325 R N 0.018 120.506 120.500 -0.020 0.000 2.133 325 R HA -0.199 4.141 4.340 -0.000 0.000 0.247 325 R C 2.099 178.380 176.300 -0.032 0.000 1.151 325 R CA 1.780 57.865 56.100 -0.025 0.000 0.971 325 R CB -0.501 29.774 30.300 -0.040 0.000 0.866 325 R HN 0.446 nan 8.270 nan 0.000 0.447 326 A N -0.356 122.438 122.820 -0.043 0.000 1.850 326 A HA -0.105 4.215 4.320 -0.000 0.000 0.212 326 A C 1.979 179.548 177.584 -0.025 0.000 1.208 326 A CA 1.033 53.048 52.037 -0.038 0.000 0.609 326 A CB -0.431 18.540 19.000 -0.048 0.000 0.860 326 A HN 0.383 nan 8.150 nan 0.000 0.448 327 Q N -0.065 119.723 119.800 -0.020 0.000 2.077 327 Q HA -0.156 4.184 4.340 -0.000 0.000 0.206 327 Q C 1.969 177.964 176.000 -0.008 0.000 0.989 327 Q CA 2.136 57.933 55.803 -0.010 0.000 0.853 327 Q CB -0.572 28.164 28.738 -0.003 0.000 0.907 327 Q HN 0.732 nan 8.270 nan 0.000 0.418 328 V N -2.687 117.221 119.914 -0.009 0.000 3.573 328 V HA 0.189 4.309 4.120 -0.000 0.000 0.270 328 V C 1.324 177.410 176.094 -0.014 0.000 1.221 328 V CA 1.403 63.698 62.300 -0.009 0.000 1.163 328 V CB -0.079 31.739 31.823 -0.008 0.000 0.847 328 V HN 0.290 nan 8.190 nan 0.000 0.468 329 G N -0.434 108.356 108.800 -0.017 0.000 2.850 329 G HA2 0.147 4.107 3.960 -0.000 0.000 0.211 329 G HA3 0.147 4.107 3.960 -0.000 0.000 0.211 329 G C 0.702 175.588 174.900 -0.023 0.000 1.124 329 G CA 0.747 45.834 45.100 -0.021 0.000 0.769 329 G HN 0.519 nan 8.290 nan 0.000 0.535 333 V N 1.452 121.354 119.914 -0.021 0.000 3.098 333 V HA 0.210 4.330 4.120 -0.000 0.000 0.298 333 V C 1.782 177.874 176.094 -0.003 0.000 1.200 333 V CA 2.261 64.553 62.300 -0.014 0.000 1.321 333 V CB 0.240 32.054 31.823 -0.014 0.000 0.947 333 V HN 1.197 nan 8.190 nan 0.000 0.513 334 G N 3.029 111.830 108.800 0.002 0.000 2.179 334 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.260 334 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.260 334 G C 0.425 175.330 174.900 0.008 0.000 0.977 334 G CA 0.294 45.398 45.100 0.008 0.000 0.641 334 G HN 0.881 nan 8.290 nan 0.000 0.533 335 S N 0.279 115.981 115.700 0.004 0.000 2.560 335 S HA 0.376 4.846 4.470 -0.000 0.000 0.276 335 S C 0.550 175.173 174.600 0.038 0.000 1.350 335 S CA 0.627 58.834 58.200 0.011 0.000 1.024 335 S CB 0.589 63.792 63.200 0.005 0.000 0.864 335 S HN 0.519 nan 8.310 nan 0.000 0.536 336 K N 2.431 122.875 120.400 0.075 0.000 2.592 336 K HA 0.380 4.700 4.320 -0.000 0.000 0.212 336 K C -0.713 176.007 176.600 0.199 0.000 1.013 336 K CA -0.231 56.145 56.287 0.149 0.000 1.034 336 K CB 0.218 32.860 32.500 0.236 0.000 1.292 336 K HN 0.446 nan 8.250 nan 0.000 0.521 337 L N -1.420 119.857 121.223 0.089 0.000 2.332 337 L HA 0.713 5.052 4.340 -0.000 0.000 0.269 337 L C -0.046 176.795 176.870 -0.049 0.000 1.016 337 L CA -0.844 54.033 54.840 0.063 0.000 0.809 337 L CB 1.749 43.826 42.059 0.031 0.000 1.280 337 L HN 0.134 nan 8.230 nan 0.000 0.447 338 T N 1.338 115.832 114.554 -0.100 0.000 2.841 338 T HA 0.709 5.058 4.350 -0.000 0.000 0.283 338 T C -1.043 173.598 174.700 -0.098 0.000 1.000 338 T CA -0.414 61.575 62.100 -0.186 0.000 0.977 338 T CB 1.041 69.689 68.868 -0.367 0.000 0.979 338 T HN 0.420 nan 8.240 nan 0.000 0.446 339 L N 4.572 125.741 121.223 -0.089 0.000 2.316 339 L HA 0.555 4.894 4.340 -0.000 0.000 0.280 339 L C 0.966 177.801 176.870 -0.057 0.000 1.006 339 L CA -0.445 54.361 54.840 -0.057 0.000 0.836 339 L CB 1.344 43.375 42.059 -0.047 0.000 1.221 339 L HN 0.817 nan 8.230 nan 0.000 0.418 340 G N 4.122 112.896 108.800 -0.043 0.000 2.389 340 G HA2 0.372 4.332 3.960 -0.000 0.000 0.287 340 G HA3 0.372 4.332 3.960 -0.000 0.000 0.287 340 G C -0.407 174.473 174.900 -0.033 0.000 1.126 340 G CA -0.189 44.888 45.100 -0.037 0.000 1.073 340 G HN 0.537 nan 8.290 nan 0.000 0.429 341 L N 2.978 124.177 121.223 -0.040 0.000 2.325 341 L HA 0.622 4.961 4.340 -0.000 0.000 0.279 341 L C -0.196 176.651 176.870 -0.038 0.000 1.054 341 L CA -1.013 53.801 54.840 -0.043 0.000 0.804 341 L CB 1.584 43.611 42.059 -0.054 0.000 1.200 341 L HN 0.365 nan 8.230 nan 0.000 0.436 342 L N 5.119 126.318 121.223 -0.039 0.000 2.295 342 L HA 0.526 4.866 4.340 -0.000 0.000 0.285 342 L C -0.356 176.491 176.870 -0.040 0.000 1.035 342 L CA -0.384 54.438 54.840 -0.030 0.000 0.806 342 L CB 0.539 42.588 42.059 -0.016 0.000 1.214 342 L HN 0.915 nan 8.230 nan 0.000 0.426 343 R N 2.115 122.598 120.500 -0.029 0.000 2.583 343 R HA 0.096 4.435 4.340 -0.000 0.000 0.072 343 R C -0.978 175.311 176.300 -0.019 0.000 0.509 343 R CA -0.347 55.736 56.100 -0.028 0.000 0.746 343 R CB -1.247 29.028 30.300 -0.043 0.000 0.903 343 R HN 0.573 nan 8.270 nan 0.000 0.591 344 D N 0.333 120.724 120.400 -0.014 0.000 2.800 344 D HA -0.046 4.593 4.640 -0.000 0.000 0.248 344 D C 0.133 176.425 176.300 -0.013 0.000 1.091 344 D CA 2.157 56.151 54.000 -0.010 0.000 0.746 344 D CB -1.302 39.493 40.800 -0.007 0.000 1.062 344 D HN 1.231 nan 8.370 nan 0.000 0.431 345 G N 0.766 109.556 108.800 -0.016 0.000 2.798 345 G HA2 0.049 4.009 3.960 -0.000 0.000 0.658 345 G HA3 0.049 4.009 3.960 -0.000 0.000 0.658 345 G C -0.556 174.330 174.900 -0.024 0.000 1.148 345 G CA -0.092 44.997 45.100 -0.018 0.000 1.200 345 G HN 0.426 nan 8.290 nan 0.000 0.519 346 K N 1.015 121.398 120.400 -0.029 0.000 2.560 346 K HA 0.466 4.786 4.320 -0.000 0.000 0.276 346 K C -1.188 175.386 176.600 -0.042 0.000 1.025 346 K CA -0.522 55.743 56.287 -0.036 0.000 0.974 346 K CB 1.121 33.597 32.500 -0.039 0.000 1.347 346 K HN 0.771 nan 8.250 nan 0.000 0.447 347 Q N 4.323 124.094 119.800 -0.048 0.000 2.605 347 Q HA 0.304 4.643 4.340 -0.000 0.000 0.228 347 Q C -1.882 174.072 176.000 -0.076 0.000 0.805 347 Q CA -0.642 55.124 55.803 -0.062 0.000 0.894 347 Q CB 1.693 30.395 28.738 -0.061 0.000 1.469 347 Q HN 0.346 nan 8.270 nan 0.000 0.445 348 V N 2.722 122.588 119.914 -0.081 0.000 3.103 348 V HA 0.575 4.695 4.120 -0.000 0.000 0.318 348 V C -0.189 175.833 176.094 -0.120 0.000 1.114 348 V CA -0.982 61.266 62.300 -0.088 0.000 1.020 348 V CB 2.050 33.836 31.823 -0.061 0.000 1.085 348 V HN 0.842 nan 8.190 nan 0.000 0.446 349 N N 1.482 120.105 118.700 -0.129 0.000 2.421 349 N HA 0.480 5.219 4.740 -0.000 0.000 0.285 349 N C -0.562 174.907 175.510 -0.067 0.000 1.027 349 N CA -0.393 52.565 53.050 -0.152 0.000 0.918 349 N CB 2.240 40.596 38.487 -0.219 0.000 1.152 349 N HN 0.600 nan 8.380 nan 0.000 0.485 350 V N -0.188 119.697 119.914 -0.049 0.000 2.973 350 V HA 0.561 4.681 4.120 -0.000 0.000 0.314 350 V C -0.101 175.996 176.094 0.006 0.000 1.066 350 V CA -0.854 61.434 62.300 -0.019 0.000 1.021 350 V CB 1.562 33.373 31.823 -0.021 0.000 1.076 350 V HN 0.846 nan 8.190 nan 0.000 0.462 351 N N 2.636 121.340 118.700 0.006 0.000 2.609 351 N HA 0.284 5.023 4.740 -0.000 0.000 0.268 351 N C -1.019 174.495 175.510 0.006 0.000 1.106 351 N CA -0.491 52.568 53.050 0.014 0.000 0.823 351 N CB 1.129 39.626 38.487 0.017 0.000 1.263 351 N HN 0.709 nan 8.380 nan 0.000 0.533 352 L N 3.148 124.374 121.223 0.004 0.000 2.720 352 L HA -0.066 4.274 4.340 -0.000 0.000 0.289 352 L C 0.982 177.850 176.870 -0.003 0.000 1.232 352 L CA 1.605 56.443 54.840 -0.003 0.000 0.915 352 L CB -0.498 41.557 42.059 -0.006 0.000 1.184 352 L HN 0.609 nan 8.230 nan 0.000 0.491 353 E N 0.000 120.195 120.200 -0.008 0.000 2.725 353 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 353 E CA 0.000 56.395 56.400 -0.008 0.000 0.976 353 E CB 0.000 29.698 29.700 -0.003 0.000 0.812 353 E HN 0.000 nan 8.360 nan 0.000 0.440