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 1p7l_1_D DATA FIRST_RESID 1 DATA SEQUENCE AKHLFTSESV SEGHPDKIAD QISDAVLDAI LEQDPKARVA CETYVKTGMV DATA SEQUENCE LVGGEITTSA WVDIEEITRN TVREIGYVHS DMGFDANSCA VLSAIGKQSP DATA SEQUENCE DINQGVDRAD PLEQGAGDQG LMFGYATNET DVLMPAPITY AHRLVQRQAE DATA SEQUENCE VRKNGTLPWL RPDAKSQVTF QYDDGKIVGI DAVVLSTQHS EEIDQKSLQE DATA SEQUENCE AVMEEIIKPI LPAEWLTSAT KFFINPTGRF VIGGPMGDCG LTGRKIIVDT DATA SEQUENCE YGGMARHGGG AFSGKDPSKV DRSAAYAARY VAKNIVAAGL ADRCEIQVSY DATA SEQUENCE AIGVAEPTSI MVETFGTEKV PSEQLTLLVR EFFDLRPYGL IQMLDLLHPI DATA SEQUENCE YKETAAYGHF GREHFPWEKT DKAQLLRDAA GLK 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.663 177.584 0.131 0.000 1.274 1 A CA 0.000 52.084 52.037 0.079 0.000 0.836 1 A CB 0.000 19.040 19.000 0.067 0.000 0.831 2 K N 2.221 122.688 120.400 0.113 0.000 2.118 2 K HA 0.733 5.054 4.320 0.001 0.000 0.267 2 K C -0.237 176.482 176.600 0.198 0.000 0.991 2 K CA -0.406 55.951 56.287 0.117 0.000 0.916 2 K CB 0.667 33.202 32.500 0.059 0.000 1.041 2 K HN 1.002 nan 8.250 nan 0.000 0.455 3 H N 1.589 120.709 119.070 0.083 0.000 3.005 3 H HA 0.230 4.787 4.556 0.000 0.000 0.311 3 H C -1.868 173.547 175.328 0.145 0.000 1.366 3 H CA -0.891 55.207 56.048 0.083 0.000 1.210 3 H CB 0.432 30.225 29.762 0.053 0.000 1.894 3 H HN 0.383 nan 8.280 nan 0.000 0.520 4 L N 2.394 123.705 121.223 0.147 0.000 2.322 4 L HA 0.474 4.815 4.340 0.001 0.000 0.281 4 L C -1.013 176.016 176.870 0.265 0.000 1.014 4 L CA -0.882 54.040 54.840 0.136 0.000 0.815 4 L CB 1.602 43.714 42.059 0.088 0.000 1.247 4 L HN 0.453 nan 8.230 nan 0.000 0.421 5 F N 1.732 121.771 119.950 0.148 0.000 2.507 5 F HA 0.552 5.079 4.527 0.000 0.000 0.325 5 F C -0.324 175.577 175.800 0.167 0.000 1.116 5 F CA -0.182 57.897 58.000 0.132 0.000 0.930 5 F CB 1.937 40.965 39.000 0.048 0.000 1.146 5 F HN 0.312 nan 8.300 nan 0.000 0.447 6 T N 3.781 118.042 114.554 -0.489 0.000 2.856 6 T HA 0.643 4.993 4.350 0.001 0.000 0.283 6 T C -0.772 173.726 174.700 -0.338 0.000 1.008 6 T CA -0.677 61.287 62.100 -0.226 0.000 0.997 6 T CB 1.743 70.515 68.868 -0.160 0.000 0.992 6 T HN 0.542 nan 8.240 nan 0.000 0.454 7 S N 1.076 116.782 115.700 0.011 0.000 2.704 7 S HA 0.770 5.240 4.470 0.001 0.000 0.296 7 S C -1.189 173.448 174.600 0.061 0.000 1.138 7 S CA -1.012 57.224 58.200 0.060 0.000 0.875 7 S CB 1.868 65.210 63.200 0.237 0.000 1.151 7 S HN 0.909 nan 8.310 nan 0.000 0.500 8 E N -0.622 119.597 120.200 0.032 0.000 2.430 8 E HA 0.786 5.136 4.350 0.001 0.000 0.279 8 E C -1.269 175.323 176.600 -0.014 0.000 1.003 8 E CA -0.811 55.602 56.400 0.022 0.000 0.801 8 E CB 1.727 31.425 29.700 -0.003 0.000 1.313 8 E HN 0.333 nan 8.360 nan 0.000 0.459 9 S N -0.167 115.543 115.700 0.017 0.000 2.638 9 S HA 0.722 5.193 4.470 0.001 0.000 0.274 9 S C -1.540 173.093 174.600 0.056 0.000 1.157 9 S CA -0.300 57.917 58.200 0.029 0.000 0.826 9 S CB 1.772 65.011 63.200 0.064 0.000 1.139 9 S HN 0.961 nan 8.310 nan 0.000 0.474 10 V N 0.737 120.676 119.914 0.041 0.000 2.876 10 V HA 0.892 5.013 4.120 0.001 0.000 0.312 10 V C 0.211 176.323 176.094 0.031 0.000 1.085 10 V CA -0.732 61.566 62.300 -0.002 0.000 0.945 10 V CB 1.196 32.863 31.823 -0.260 0.000 1.017 10 V HN 1.008 nan 8.190 nan 0.000 0.428 11 S N 1.546 117.316 115.700 0.116 0.000 2.596 11 S HA 0.145 4.615 4.470 0.001 0.000 0.260 11 S C 0.948 175.534 174.600 -0.025 0.000 1.336 11 S CA 0.482 58.758 58.200 0.127 0.000 0.993 11 S CB 0.583 63.890 63.200 0.177 0.000 0.923 11 S HN 1.156 nan 8.310 nan 0.000 0.567 12 E N 0.425 120.597 120.200 -0.047 0.000 2.472 12 E HA 0.013 4.363 4.350 0.001 0.000 0.200 12 E C 1.337 177.967 176.600 0.049 0.000 1.046 12 E CA 0.797 57.152 56.400 -0.075 0.000 0.871 12 E CB -0.733 29.001 29.700 0.057 0.000 0.806 12 E HN 0.792 nan 8.360 nan 0.000 0.533 13 G N 0.781 109.638 108.800 0.094 0.000 3.042 13 G HA2 -0.116 3.845 3.960 0.001 0.000 0.212 13 G HA3 -0.116 3.845 3.960 0.001 0.000 0.212 13 G C 0.203 175.225 174.900 0.204 0.000 1.166 13 G CA -0.359 44.823 45.100 0.137 0.000 0.767 13 G HN 0.278 nan 8.290 nan 0.000 0.546 14 H N 1.287 120.398 119.070 0.069 0.000 2.722 14 H HA 0.156 4.712 4.556 0.001 0.000 0.328 14 H C -1.503 173.823 175.328 -0.003 0.000 1.067 14 H CA -1.537 54.545 56.048 0.056 0.000 1.447 14 H CB 2.094 31.877 29.762 0.035 0.000 1.469 14 H HN -0.094 nan 8.280 nan 0.000 0.544 15 P HA -0.239 nan 4.420 nan 0.000 0.218 15 P C 1.116 178.355 177.300 -0.102 0.000 1.165 15 P CA 1.609 64.528 63.100 -0.302 0.000 0.922 15 P CB 0.369 31.825 31.700 -0.407 0.000 0.794 16 D N -0.994 119.457 120.400 0.085 0.000 2.104 16 D HA -0.172 4.468 4.640 0.001 0.000 0.194 16 D C 1.906 178.271 176.300 0.108 0.000 0.994 16 D CA 1.268 55.354 54.000 0.143 0.000 0.830 16 D CB -0.504 40.438 40.800 0.237 0.000 0.959 16 D HN 0.030 nan 8.370 nan 0.000 0.452 17 K N 0.688 121.194 120.400 0.178 0.000 2.097 17 K HA -0.022 4.299 4.320 0.001 0.000 0.206 17 K C 2.277 178.894 176.600 0.029 0.000 1.049 17 K CA 0.267 56.589 56.287 0.058 0.000 0.933 17 K CB -0.698 31.812 32.500 0.016 0.000 0.717 17 K HN 0.287 nan 8.250 nan 0.000 0.442 18 I N 0.497 121.077 120.570 0.018 0.000 2.163 18 I HA -0.342 3.828 4.170 0.001 0.000 0.243 18 I C 2.224 178.332 176.117 -0.015 0.000 1.085 18 I CA 1.333 62.623 61.300 -0.018 0.000 1.347 18 I CB -0.373 37.563 38.000 -0.107 0.000 1.044 18 I HN 0.074 nan 8.210 nan 0.000 0.408 19 A N 0.696 123.502 122.820 -0.024 0.000 1.841 19 A HA -0.295 4.025 4.320 0.001 0.000 0.216 19 A C 2.015 179.613 177.584 0.024 0.000 1.199 19 A CA 2.334 54.367 52.037 -0.005 0.000 0.621 19 A CB -0.888 18.102 19.000 -0.015 0.000 0.835 19 A HN 0.346 nan 8.150 nan 0.000 0.445 20 D N -0.350 120.069 120.400 0.032 0.000 2.157 20 D HA -0.204 4.437 4.640 0.001 0.000 0.191 20 D C 2.278 178.616 176.300 0.063 0.000 1.004 20 D CA 1.790 55.823 54.000 0.055 0.000 0.854 20 D CB -0.458 40.382 40.800 0.067 0.000 0.936 20 D HN 0.638 nan 8.370 nan 0.000 0.446 21 Q N -0.016 119.813 119.800 0.049 0.000 2.030 21 Q HA -0.142 4.199 4.340 0.001 0.000 0.204 21 Q C 2.625 178.663 176.000 0.063 0.000 0.986 21 Q CA 0.870 56.707 55.803 0.057 0.000 0.843 21 Q CB -0.170 28.596 28.738 0.047 0.000 0.904 21 Q HN 0.414 nan 8.270 nan 0.000 0.420 22 I N 0.786 121.388 120.570 0.053 0.000 2.099 22 I HA -0.284 3.886 4.170 0.001 0.000 0.239 22 I C 2.498 178.650 176.117 0.059 0.000 1.066 22 I CA 1.068 62.402 61.300 0.057 0.000 1.324 22 I CB -0.603 37.427 38.000 0.051 0.000 1.037 22 I HN 0.145 nan 8.210 nan 0.000 0.401 23 S N 0.602 116.335 115.700 0.054 0.000 2.369 23 S HA -0.255 4.216 4.470 0.001 0.000 0.225 23 S C 1.598 176.233 174.600 0.059 0.000 1.043 23 S CA 1.962 60.192 58.200 0.050 0.000 1.074 23 S CB -0.366 62.861 63.200 0.045 0.000 0.962 23 S HN 0.425 nan 8.310 nan 0.000 0.433 24 D N 0.711 121.158 120.400 0.080 0.000 2.312 24 D HA 0.133 4.773 4.640 0.001 0.000 0.211 24 D C 1.866 178.234 176.300 0.113 0.000 0.964 24 D CA 0.760 54.825 54.000 0.110 0.000 0.877 24 D CB -0.263 40.629 40.800 0.153 0.000 0.924 24 D HN 0.379 nan 8.370 nan 0.000 0.515 25 A N 0.119 122.993 122.820 0.091 0.000 1.929 25 A HA -0.083 4.237 4.320 0.001 0.000 0.216 25 A C 2.437 180.066 177.584 0.076 0.000 1.176 25 A CA 0.760 52.848 52.037 0.085 0.000 0.628 25 A CB -0.498 18.548 19.000 0.076 0.000 0.816 25 A HN 0.132 nan 8.150 nan 0.000 0.444 26 V N -0.102 119.851 119.914 0.066 0.000 2.307 26 V HA -0.218 3.902 4.120 0.001 0.000 0.245 26 V C 2.521 178.645 176.094 0.050 0.000 1.045 26 V CA 1.925 64.256 62.300 0.053 0.000 1.024 26 V CB -0.714 31.133 31.823 0.041 0.000 0.651 26 V HN 0.649 nan 8.190 nan 0.000 0.449 27 L N 0.263 121.519 121.223 0.055 0.000 2.012 27 L HA -0.217 4.123 4.340 0.001 0.000 0.210 27 L C 2.119 179.042 176.870 0.088 0.000 1.073 27 L CA 2.334 57.207 54.840 0.054 0.000 0.748 27 L CB -0.864 41.224 42.059 0.048 0.000 0.891 27 L HN 0.280 nan 8.230 nan 0.000 0.431 28 D N 0.117 120.591 120.400 0.124 0.000 2.103 28 D HA -0.239 4.401 4.640 0.001 0.000 0.190 28 D C 2.232 178.581 176.300 0.083 0.000 0.997 28 D CA 1.879 55.954 54.000 0.125 0.000 0.833 28 D CB -0.489 40.382 40.800 0.119 0.000 0.961 28 D HN 0.543 nan 8.370 nan 0.000 0.447 29 A N 0.757 123.620 122.820 0.071 0.000 1.884 29 A HA -0.228 4.092 4.320 0.001 0.000 0.219 29 A C 2.490 180.103 177.584 0.048 0.000 1.197 29 A CA 1.569 53.642 52.037 0.059 0.000 0.637 29 A CB -0.949 18.086 19.000 0.058 0.000 0.827 29 A HN 0.275 nan 8.150 nan 0.000 0.450 30 I N -0.553 120.039 120.570 0.037 0.000 2.127 30 I HA -0.283 3.887 4.170 0.001 0.000 0.241 30 I C 2.498 178.623 176.117 0.013 0.000 1.075 30 I CA 1.412 62.719 61.300 0.013 0.000 1.334 30 I CB -0.413 37.582 38.000 -0.008 0.000 1.040 30 I HN 0.322 nan 8.210 nan 0.000 0.405 31 L N 0.240 121.481 121.223 0.030 0.000 2.081 31 L HA -0.262 4.079 4.340 0.001 0.000 0.212 31 L C 2.664 179.541 176.870 0.011 0.000 1.080 31 L CA 1.367 56.222 54.840 0.025 0.000 0.754 31 L CB -0.658 41.442 42.059 0.069 0.000 0.893 31 L HN 0.349 nan 8.230 nan 0.000 0.433 32 E N -0.104 120.114 120.200 0.031 0.000 2.130 32 E HA -0.311 4.040 4.350 0.001 0.000 0.196 32 E C 2.110 178.722 176.600 0.021 0.000 0.998 32 E CA 1.694 58.112 56.400 0.030 0.000 0.806 32 E CB 0.063 29.790 29.700 0.045 0.000 0.738 32 E HN 0.545 nan 8.360 nan 0.000 0.459 33 Q N -0.390 119.424 119.800 0.023 0.000 2.250 33 Q HA -0.076 4.264 4.340 0.001 0.000 0.200 33 Q C -0.329 175.676 176.000 0.008 0.000 0.941 33 Q CA 0.736 56.555 55.803 0.026 0.000 0.872 33 Q CB 0.574 29.335 28.738 0.040 0.000 0.965 33 Q HN -0.027 nan 8.270 nan 0.000 0.480 34 D N -1.343 119.052 120.400 -0.008 0.000 2.470 34 D HA 0.160 4.801 4.640 0.001 0.000 0.233 34 D C -2.404 173.878 176.300 -0.029 0.000 1.372 34 D CA -1.864 52.124 54.000 -0.020 0.000 0.994 34 D CB 1.670 42.453 40.800 -0.028 0.000 1.377 34 D HN -0.189 nan 8.370 nan 0.000 0.586 35 P HA -0.033 nan 4.420 nan 0.000 0.219 35 P C 0.752 178.029 177.300 -0.038 0.000 1.150 35 P CA 0.801 63.861 63.100 -0.066 0.000 0.814 35 P CB 0.284 31.909 31.700 -0.126 0.000 0.787 36 K N -0.487 119.898 120.400 -0.024 0.000 2.504 36 K HA 0.281 4.601 4.320 0.001 0.000 0.199 36 K C 0.433 177.026 176.600 -0.012 0.000 1.028 36 K CA -0.411 55.872 56.287 -0.007 0.000 1.164 36 K CB -0.150 32.357 32.500 0.013 0.000 0.877 36 K HN 0.066 nan 8.250 nan 0.000 0.508 37 A N 1.065 123.870 122.820 -0.026 0.000 2.406 37 A HA 0.258 4.578 4.320 0.001 0.000 0.243 37 A C -0.209 177.353 177.584 -0.038 0.000 1.082 37 A CA -0.042 51.972 52.037 -0.037 0.000 0.786 37 A CB 0.345 19.318 19.000 -0.045 0.000 1.029 37 A HN 0.207 nan 8.150 nan 0.000 0.495 38 R N 0.386 120.860 120.500 -0.044 0.000 2.275 38 R HA 0.505 4.845 4.340 0.001 0.000 0.326 38 R C -1.388 174.880 176.300 -0.054 0.000 0.973 38 R CA -0.204 55.868 56.100 -0.046 0.000 0.854 38 R CB 1.278 31.557 30.300 -0.036 0.000 1.156 38 R HN 0.364 nan 8.270 nan 0.000 0.487 39 V N 2.207 122.085 119.914 -0.060 0.000 2.378 39 V HA 0.681 4.801 4.120 0.001 0.000 0.288 39 V C -0.276 175.782 176.094 -0.061 0.000 1.016 39 V CA -0.862 61.404 62.300 -0.057 0.000 0.840 39 V CB 1.752 33.545 31.823 -0.049 0.000 0.994 39 V HN 0.765 nan 8.190 nan 0.000 0.431 40 A N 4.070 126.861 122.820 -0.049 0.000 2.802 40 A HA 0.517 4.837 4.320 0.001 0.000 0.344 40 A C -0.327 177.239 177.584 -0.029 0.000 1.215 40 A CA -0.300 51.710 52.037 -0.045 0.000 0.821 40 A CB 0.501 19.475 19.000 -0.043 0.000 1.099 40 A HN 0.848 nan 8.150 nan 0.000 0.479 41 C N 3.102 122.389 119.300 -0.023 0.000 2.264 41 C HA 0.672 5.132 4.460 0.001 0.000 0.324 41 C C -0.550 174.445 174.990 0.007 0.000 1.267 41 C CA -0.453 58.562 59.018 -0.005 0.000 1.618 41 C CB 0.074 27.814 27.740 0.001 0.000 2.278 41 C HN 0.728 nan 8.230 nan 0.000 0.499 42 E N 4.240 124.449 120.200 0.015 0.000 2.158 42 E HA 0.402 4.752 4.350 0.001 0.000 0.271 42 E C -0.462 176.171 176.600 0.055 0.000 0.911 42 E CA -0.115 56.304 56.400 0.031 0.000 0.767 42 E CB 1.987 31.704 29.700 0.028 0.000 1.120 42 E HN 0.712 nan 8.360 nan 0.000 0.405 43 T N 2.240 116.834 114.554 0.066 0.000 2.829 43 T HA 0.372 4.723 4.350 0.001 0.000 0.280 43 T C -0.944 173.836 174.700 0.133 0.000 0.999 43 T CA -0.526 61.628 62.100 0.090 0.000 0.983 43 T CB 0.814 69.719 68.868 0.062 0.000 0.968 43 T HN 0.332 nan 8.240 nan 0.000 0.446 44 Y N 2.448 122.753 120.300 0.008 0.000 2.350 44 Y HA 0.597 5.148 4.550 0.001 0.000 0.338 44 Y C -1.171 174.735 175.900 0.009 0.000 0.961 44 Y CA -0.780 57.323 58.100 0.004 0.000 1.100 44 Y CB 1.110 39.574 38.460 0.007 0.000 1.179 44 Y HN 0.438 nan 8.280 nan 0.000 0.454 45 V N 6.455 126.268 119.914 -0.168 0.000 2.531 45 V HA 0.599 4.719 4.120 0.001 0.000 0.301 45 V C -0.507 175.485 176.094 -0.169 0.000 1.034 45 V CA -1.012 61.226 62.300 -0.105 0.000 0.865 45 V CB 1.506 33.216 31.823 -0.188 0.000 0.995 45 V HN 0.702 nan 8.190 nan 0.000 0.424 46 K N 1.162 121.585 120.400 0.039 0.000 2.469 46 K HA 0.439 4.759 4.320 0.001 0.000 0.268 46 K C 1.372 178.106 176.600 0.224 0.000 1.027 46 K CA 0.172 56.493 56.287 0.058 0.000 0.893 46 K CB 2.228 34.780 32.500 0.086 0.000 1.460 46 K HN 0.830 nan 8.250 nan 0.000 0.449 47 T N -1.560 113.081 114.554 0.144 0.000 2.582 47 T HA -0.296 4.054 4.350 0.001 0.000 0.238 47 T C 1.314 176.079 174.700 0.108 0.000 1.283 47 T CA 2.349 64.536 62.100 0.144 0.000 1.101 47 T CB -0.656 68.250 68.868 0.064 0.000 0.823 47 T HN 0.761 nan 8.240 nan 0.000 0.467 48 G N 1.502 110.312 108.800 0.017 0.000 3.695 48 G HA2 0.575 4.536 3.960 0.001 0.000 0.277 48 G HA3 0.575 4.536 3.960 0.001 0.000 0.277 48 G C 0.250 175.036 174.900 -0.189 0.000 1.001 48 G CA 0.098 45.068 45.100 -0.216 0.000 0.837 48 G HN 0.884 nan 8.290 nan 0.000 0.492 49 M N -1.176 118.466 119.600 0.070 0.000 2.719 49 M HA 0.865 5.345 4.480 0.001 0.000 0.291 49 M C -2.072 174.418 176.300 0.316 0.000 1.264 49 M CA -0.969 54.412 55.300 0.135 0.000 0.811 49 M CB 2.620 35.286 32.600 0.110 0.000 1.756 49 M HN -0.210 nan 8.290 nan 0.000 0.464 50 V N 1.928 121.979 119.914 0.228 0.000 2.655 50 V HA 0.436 4.556 4.120 0.001 0.000 0.301 50 V C -1.217 174.969 176.094 0.152 0.000 1.082 50 V CA -0.575 61.851 62.300 0.210 0.000 0.899 50 V CB 2.027 33.980 31.823 0.217 0.000 1.014 50 V HN 0.790 nan 8.190 nan 0.000 0.429 51 L N 5.870 127.192 121.223 0.165 0.000 2.276 51 L HA 0.633 4.973 4.340 0.001 0.000 0.286 51 L C -0.908 176.024 176.870 0.103 0.000 1.024 51 L CA -0.521 54.393 54.840 0.124 0.000 0.826 51 L CB 1.651 43.786 42.059 0.126 0.000 1.211 51 L HN 0.484 nan 8.230 nan 0.000 0.422 52 V N 4.675 124.632 119.914 0.072 0.000 2.328 52 V HA 0.737 4.858 4.120 0.001 0.000 0.278 52 V C 0.572 176.688 176.094 0.037 0.000 1.021 52 V CA -0.324 62.011 62.300 0.057 0.000 0.838 52 V CB 0.879 32.734 31.823 0.053 0.000 0.999 52 V HN 0.891 nan 8.190 nan 0.000 0.447 53 G N 2.179 110.997 108.800 0.030 0.000 2.975 53 G HA2 0.920 4.881 3.960 0.001 0.000 0.291 53 G HA3 0.920 4.881 3.960 0.001 0.000 0.291 53 G C -0.127 174.776 174.900 0.005 0.000 1.334 53 G CA -0.002 45.106 45.100 0.012 0.000 0.843 53 G HN 1.386 nan 8.290 nan 0.000 0.548 54 G N -0.915 107.882 108.800 -0.005 0.000 2.378 54 G HA2 0.381 4.341 3.960 0.001 0.000 0.198 54 G HA3 0.381 4.341 3.960 0.001 0.000 0.198 54 G C -1.075 173.814 174.900 -0.018 0.000 1.223 54 G CA 0.119 45.213 45.100 -0.011 0.000 1.088 54 G HN 1.290 nan 8.290 nan 0.000 0.530 55 E N 0.018 120.203 120.200 -0.024 0.000 2.224 55 E HA 0.708 5.058 4.350 0.001 0.000 0.265 55 E C -0.977 175.601 176.600 -0.038 0.000 0.878 55 E CA -0.713 55.669 56.400 -0.030 0.000 0.759 55 E CB 2.230 31.912 29.700 -0.029 0.000 1.164 55 E HN 0.701 nan 8.360 nan 0.000 0.414 56 I N 1.637 122.180 120.570 -0.046 0.000 2.499 56 I HA 0.249 4.419 4.170 0.001 0.000 0.288 56 I C -0.752 175.319 176.117 -0.076 0.000 1.048 56 I CA -0.556 60.708 61.300 -0.060 0.000 1.062 56 I CB 2.464 40.426 38.000 -0.063 0.000 1.238 56 I HN 0.361 nan 8.210 nan 0.000 0.426 57 T N 3.621 118.130 114.554 -0.076 0.000 2.991 57 T HA 0.406 4.756 4.350 0.001 0.000 0.347 57 T C -0.393 174.250 174.700 -0.095 0.000 1.122 57 T CA -0.365 61.685 62.100 -0.083 0.000 1.062 57 T CB 1.031 69.864 68.868 -0.059 0.000 1.043 57 T HN 0.669 nan 8.240 nan 0.000 0.491 58 T N 0.213 114.683 114.554 -0.139 0.000 2.864 58 T HA 0.503 4.853 4.350 0.001 0.000 0.299 58 T C 0.937 175.510 174.700 -0.213 0.000 1.166 58 T CA -0.288 61.724 62.100 -0.146 0.000 1.007 58 T CB 1.506 70.290 68.868 -0.140 0.000 1.219 58 T HN 0.315 nan 8.240 nan 0.000 0.506 59 S N 0.972 116.570 115.700 -0.170 0.000 2.556 59 S HA 0.517 4.987 4.470 0.001 0.000 0.216 59 S C 0.963 175.416 174.600 -0.245 0.000 0.970 59 S CA 0.111 58.205 58.200 -0.177 0.000 0.912 59 S CB -0.169 63.000 63.200 -0.053 0.000 0.790 59 S HN 0.985 nan 8.310 nan 0.000 0.504 60 A N 0.920 123.600 122.820 -0.235 0.000 2.366 60 A HA 0.558 4.879 4.320 0.001 0.000 0.249 60 A C -0.818 176.557 177.584 -0.348 0.000 1.084 60 A CA -0.458 51.486 52.037 -0.156 0.000 0.794 60 A CB 0.051 19.007 19.000 -0.074 0.000 1.034 60 A HN 0.668 nan 8.150 nan 0.000 0.491 61 W N 0.841 122.150 121.300 0.014 0.000 2.499 61 W HA 0.498 5.157 4.660 -0.001 0.000 0.320 61 W C -0.343 176.186 176.519 0.017 0.000 1.010 61 W CA -0.493 56.861 57.345 0.014 0.000 1.267 61 W CB 2.008 31.476 29.460 0.012 0.000 1.316 61 W HN 0.715 nan 8.180 nan 0.000 0.431 62 V N -0.315 119.720 119.914 0.202 0.000 3.074 62 V HA 0.629 4.750 4.120 0.001 0.000 0.314 62 V C -1.103 175.074 176.094 0.138 0.000 1.117 62 V CA -0.926 61.457 62.300 0.139 0.000 1.014 62 V CB 2.288 34.155 31.823 0.072 0.000 1.057 62 V HN 0.345 nan 8.190 nan 0.000 0.438 63 D N 1.686 122.149 120.400 0.105 0.000 2.460 63 D HA 0.393 5.033 4.640 0.001 0.000 0.232 63 D C 1.049 177.393 176.300 0.074 0.000 1.079 63 D CA -0.560 53.495 54.000 0.091 0.000 0.864 63 D CB 1.182 42.029 40.800 0.079 0.000 1.048 63 D HN 0.414 nan 8.370 nan 0.000 0.523 64 I N 2.958 123.570 120.570 0.070 0.000 2.226 64 I HA -0.205 3.966 4.170 0.001 0.000 0.245 64 I C 2.116 178.271 176.117 0.063 0.000 1.100 64 I CA 1.043 62.380 61.300 0.062 0.000 1.374 64 I CB -0.998 37.035 38.000 0.056 0.000 1.057 64 I HN 0.597 nan 8.210 nan 0.000 0.413 65 E N 1.414 121.650 120.200 0.060 0.000 2.038 65 E HA -0.281 4.069 4.350 0.001 0.000 0.195 65 E C 2.053 178.689 176.600 0.060 0.000 1.000 65 E CA 1.772 58.206 56.400 0.058 0.000 0.803 65 E CB -0.032 29.697 29.700 0.048 0.000 0.750 65 E HN 0.297 nan 8.360 nan 0.000 0.448 66 E N 0.507 120.741 120.200 0.057 0.000 2.051 66 E HA -0.133 4.218 4.350 0.001 0.000 0.192 66 E C 2.028 178.665 176.600 0.061 0.000 0.991 66 E CA 1.290 57.724 56.400 0.056 0.000 0.799 66 E CB -0.231 29.500 29.700 0.053 0.000 0.748 66 E HN 0.413 nan 8.360 nan 0.000 0.449 67 I N 0.194 120.802 120.570 0.063 0.000 2.226 67 I HA -0.300 3.870 4.170 0.001 0.000 0.245 67 I C 2.078 178.237 176.117 0.071 0.000 1.100 67 I CA 1.402 62.741 61.300 0.065 0.000 1.374 67 I CB -0.296 37.742 38.000 0.064 0.000 1.057 67 I HN 0.137 nan 8.210 nan 0.000 0.413 68 T N 0.375 114.974 114.554 0.074 0.000 2.612 68 T HA -0.140 4.210 4.350 0.001 0.000 0.259 68 T C 2.012 176.772 174.700 0.099 0.000 1.065 68 T CA 1.039 63.191 62.100 0.086 0.000 1.167 68 T CB -0.303 68.619 68.868 0.090 0.000 0.863 68 T HN 0.233 nan 8.240 nan 0.000 0.407 69 R N 1.341 121.898 120.500 0.095 0.000 2.134 69 R HA -0.149 4.192 4.340 0.001 0.000 0.248 69 R C 2.319 178.678 176.300 0.097 0.000 1.143 69 R CA 1.680 57.839 56.100 0.099 0.000 0.957 69 R CB -0.746 29.598 30.300 0.074 0.000 0.867 69 R HN 0.388 nan 8.270 nan 0.000 0.441 70 N N -0.119 118.629 118.700 0.080 0.000 2.120 70 N HA -0.101 4.639 4.740 0.001 0.000 0.188 70 N C 1.795 177.353 175.510 0.080 0.000 1.024 70 N CA 1.643 54.737 53.050 0.073 0.000 0.852 70 N CB -0.628 37.896 38.487 0.062 0.000 1.003 70 N HN 0.206 nan 8.380 nan 0.000 0.424 71 T N 0.825 115.428 114.554 0.083 0.000 2.746 71 T HA -0.047 4.304 4.350 0.001 0.000 0.267 71 T C 2.140 176.897 174.700 0.096 0.000 1.039 71 T CA 0.751 62.901 62.100 0.083 0.000 1.142 71 T CB -0.338 68.577 68.868 0.078 0.000 0.866 71 T HN -0.038 nan 8.240 nan 0.000 0.444 72 V N 1.140 121.125 119.914 0.118 0.000 2.270 72 V HA -0.156 3.965 4.120 0.001 0.000 0.245 72 V C 2.668 178.860 176.094 0.164 0.000 1.043 72 V CA 1.773 64.166 62.300 0.154 0.000 1.014 72 V CB -0.530 31.426 31.823 0.222 0.000 0.645 72 V HN 0.352 nan 8.190 nan 0.000 0.447 73 R N -0.126 120.462 120.500 0.146 0.000 2.136 73 R HA -0.308 4.032 4.340 0.001 0.000 0.242 73 R C 2.262 178.616 176.300 0.090 0.000 1.131 73 R CA 2.665 58.838 56.100 0.120 0.000 0.937 73 R CB -0.341 30.015 30.300 0.093 0.000 0.863 73 R HN 0.579 nan 8.270 nan 0.000 0.435 74 E N -0.090 120.157 120.200 0.078 0.000 2.118 74 E HA -0.190 4.161 4.350 0.001 0.000 0.195 74 E C 1.950 178.583 176.600 0.055 0.000 0.992 74 E CA 1.518 57.954 56.400 0.060 0.000 0.804 74 E CB -0.093 29.643 29.700 0.060 0.000 0.741 74 E HN 0.399 nan 8.360 nan 0.000 0.458 75 I N -1.117 119.497 120.570 0.073 0.000 2.163 75 I HA -0.245 3.925 4.170 0.001 0.000 0.243 75 I C 1.856 177.971 176.117 -0.002 0.000 1.085 75 I CA 1.628 62.965 61.300 0.062 0.000 1.347 75 I CB 0.031 38.093 38.000 0.104 0.000 1.044 75 I HN 0.384 nan 8.210 nan 0.000 0.408 76 G N -2.185 106.615 108.800 -0.000 0.000 3.302 76 G HA2 -0.157 3.804 3.960 0.001 0.000 0.216 76 G HA3 -0.157 3.804 3.960 0.001 0.000 0.216 76 G C -0.196 174.644 174.900 -0.100 0.000 1.008 76 G CA -0.633 44.406 45.100 -0.102 0.000 0.852 76 G HN 0.093 nan 8.290 nan 0.000 0.485 77 Y N 2.063 122.418 120.300 0.093 0.000 2.674 77 Y HA 0.370 4.921 4.550 0.001 0.000 0.354 77 Y C 1.348 177.343 175.900 0.158 0.000 1.089 77 Y CA 0.745 58.933 58.100 0.146 0.000 1.444 77 Y CB 1.072 39.664 38.460 0.221 0.000 1.187 77 Y HN 0.364 nan 8.280 nan 0.000 0.523 78 V N -0.481 119.586 119.914 0.256 0.000 3.111 78 V HA 0.393 4.513 4.120 0.001 0.000 0.343 78 V C -0.556 175.656 176.094 0.197 0.000 1.417 78 V CA -0.401 62.013 62.300 0.190 0.000 1.142 78 V CB -0.574 31.325 31.823 0.127 0.000 1.114 78 V HN 0.770 nan 8.190 nan 0.000 0.520 79 H N -0.327 118.819 119.070 0.127 0.000 3.079 79 H HA 0.459 5.016 4.556 0.001 0.000 0.356 79 H C 1.098 176.486 175.328 0.100 0.000 1.221 79 H CA 0.351 56.452 56.048 0.088 0.000 1.185 79 H CB 2.445 32.251 29.762 0.072 0.000 1.882 79 H HN 0.076 nan 8.280 nan 0.000 0.543 80 S N 1.580 117.463 115.700 0.305 0.000 2.442 80 S HA -0.162 4.308 4.470 0.001 0.000 0.236 80 S C 1.171 175.937 174.600 0.277 0.000 1.007 80 S CA 1.561 59.898 58.200 0.227 0.000 0.965 80 S CB -0.038 63.234 63.200 0.121 0.000 0.773 80 S HN 0.655 nan 8.310 nan 0.000 0.504 81 D N 2.427 123.066 120.400 0.398 0.000 2.149 81 D HA -0.062 4.578 4.640 0.001 0.000 0.198 81 D C 1.746 178.097 176.300 0.085 0.000 0.990 81 D CA 1.446 55.484 54.000 0.063 0.000 0.839 81 D CB -0.337 40.241 40.800 -0.371 0.000 0.948 81 D HN 0.625 nan 8.370 nan 0.000 0.460 82 M N -2.195 117.508 119.600 0.171 0.000 2.495 82 M HA 0.320 4.800 4.480 0.001 0.000 0.237 82 M C 1.447 177.936 176.300 0.316 0.000 1.131 82 M CA 0.595 56.037 55.300 0.237 0.000 1.032 82 M CB 0.884 33.653 32.600 0.282 0.000 1.513 82 M HN 0.063 nan 8.290 nan 0.000 0.488 83 G N 1.414 110.349 108.800 0.224 0.000 2.284 83 G HA2 -0.271 3.690 3.960 0.001 0.000 0.230 83 G HA3 -0.271 3.690 3.960 0.001 0.000 0.230 83 G C -0.155 174.833 174.900 0.147 0.000 1.021 83 G CA -0.319 44.875 45.100 0.156 0.000 0.619 83 G HN 0.447 nan 8.290 nan 0.000 0.510 84 F N 1.002 120.931 119.950 -0.035 0.000 2.599 84 F HA 0.639 5.167 4.527 0.001 0.000 0.311 84 F C -1.605 174.243 175.800 0.079 0.000 1.076 84 F CA -0.613 57.318 58.000 -0.115 0.000 0.937 84 F CB 2.505 41.207 39.000 -0.496 0.000 1.282 84 F HN 0.023 nan 8.300 nan 0.000 0.460 85 D N 2.709 123.101 120.400 -0.014 0.000 2.763 85 D HA 0.443 5.083 4.640 0.001 0.000 0.235 85 D C 0.235 176.568 176.300 0.055 0.000 1.334 85 D CA 0.045 54.103 54.000 0.097 0.000 0.950 85 D CB 1.922 42.728 40.800 0.009 0.000 1.433 85 D HN 0.657 nan 8.370 nan 0.000 0.580 86 A N 4.200 127.138 122.820 0.197 0.000 1.958 86 A HA -0.255 4.066 4.320 0.001 0.000 0.221 86 A C 1.641 179.266 177.584 0.069 0.000 1.178 86 A CA 1.567 53.703 52.037 0.165 0.000 0.642 86 A CB -0.454 18.648 19.000 0.169 0.000 0.816 86 A HN 0.756 nan 8.150 nan 0.000 0.453 87 N N -0.041 118.683 118.700 0.040 0.000 2.250 87 N HA -0.091 4.649 4.740 0.001 0.000 0.181 87 N C 1.496 176.991 175.510 -0.025 0.000 1.017 87 N CA 1.577 54.633 53.050 0.009 0.000 0.866 87 N CB -0.148 38.341 38.487 0.004 0.000 0.985 87 N HN 0.644 nan 8.380 nan 0.000 0.429 88 S N 0.223 115.887 115.700 -0.060 0.000 2.539 88 S HA 0.131 4.601 4.470 0.001 0.000 0.221 88 S C 1.160 175.671 174.600 -0.148 0.000 0.987 88 S CA -0.768 57.377 58.200 -0.091 0.000 0.929 88 S CB -0.784 62.360 63.200 -0.092 0.000 0.832 88 S HN 0.421 nan 8.310 nan 0.000 0.492 89 C N 1.785 120.959 119.300 -0.210 0.000 2.480 89 C HA 0.885 5.346 4.460 0.001 0.000 0.358 89 C C 0.848 175.750 174.990 -0.148 0.000 1.309 89 C CA -0.804 58.019 59.018 -0.326 0.000 2.465 89 C CB -0.236 27.120 27.740 -0.639 0.000 2.379 89 C HN 0.585 nan 8.230 nan 0.000 0.642 90 A N 1.239 123.988 122.820 -0.120 0.000 2.316 90 A HA 0.651 4.971 4.320 0.001 0.000 0.284 90 A C -0.406 177.192 177.584 0.023 0.000 1.115 90 A CA -0.436 51.581 52.037 -0.033 0.000 0.812 90 A CB 0.336 19.323 19.000 -0.021 0.000 1.064 90 A HN 1.349 nan 8.150 nan 0.000 0.489 91 V N 4.198 124.133 119.914 0.034 0.000 2.380 91 V HA 0.300 4.420 4.120 0.001 0.000 0.286 91 V C -0.443 175.681 176.094 0.049 0.000 1.015 91 V CA -0.403 61.932 62.300 0.059 0.000 0.834 91 V CB 0.831 32.689 31.823 0.059 0.000 1.009 91 V HN 0.726 nan 8.190 nan 0.000 0.428 92 L N 3.015 124.271 121.223 0.056 0.000 2.344 92 L HA 0.712 5.052 4.340 0.001 0.000 0.272 92 L C 0.138 177.032 176.870 0.041 0.000 1.035 92 L CA -0.027 54.837 54.840 0.041 0.000 0.807 92 L CB 2.143 44.223 42.059 0.035 0.000 1.237 92 L HN 0.596 nan 8.230 nan 0.000 0.442 93 S N 1.206 116.924 115.700 0.029 0.000 2.571 93 S HA 0.699 5.169 4.470 0.001 0.000 0.284 93 S C -0.322 174.286 174.600 0.014 0.000 1.128 93 S CA -0.475 57.740 58.200 0.026 0.000 0.970 93 S CB 2.025 65.244 63.200 0.031 0.000 1.039 93 S HN 0.680 nan 8.310 nan 0.000 0.485 94 A N 3.500 126.324 122.820 0.008 0.000 3.317 94 A HA 0.591 4.911 4.320 0.001 0.000 0.307 94 A C -0.603 176.978 177.584 -0.004 0.000 1.003 94 A CA -0.380 51.655 52.037 -0.002 0.000 0.882 94 A CB -0.261 18.731 19.000 -0.014 0.000 1.136 94 A HN 0.747 nan 8.150 nan 0.000 0.488 95 I N 1.699 122.268 120.570 -0.002 0.000 2.328 95 I HA 0.502 4.672 4.170 0.001 0.000 0.287 95 I C 0.987 177.094 176.117 -0.016 0.000 1.012 95 I CA -0.331 60.963 61.300 -0.010 0.000 1.195 95 I CB 1.719 39.713 38.000 -0.011 0.000 1.350 95 I HN 0.483 nan 8.210 nan 0.000 0.464 96 G N 5.128 113.917 108.800 -0.020 0.000 2.583 96 G HA2 0.568 4.529 3.960 0.001 0.000 0.280 96 G HA3 0.568 4.529 3.960 0.001 0.000 0.280 96 G C -0.666 174.214 174.900 -0.032 0.000 1.376 96 G CA -0.611 44.476 45.100 -0.022 0.000 1.043 96 G HN 0.426 nan 8.290 nan 0.000 0.538 97 K N -0.377 120.003 120.400 -0.032 0.000 2.123 97 K HA 0.309 4.630 4.320 0.001 0.000 0.248 97 K C 0.161 176.742 176.600 -0.033 0.000 0.969 97 K CA -0.482 55.781 56.287 -0.039 0.000 0.882 97 K CB 1.738 34.214 32.500 -0.040 0.000 1.080 97 K HN 0.526 nan 8.250 nan 0.000 0.441 98 Q N 1.317 121.096 119.800 -0.036 0.000 2.337 98 Q HA 0.008 4.348 4.340 0.001 0.000 0.270 98 Q C -0.507 175.478 176.000 -0.025 0.000 1.002 98 Q CA -0.004 55.781 55.803 -0.031 0.000 0.888 98 Q CB 0.848 29.567 28.738 -0.032 0.000 1.222 98 Q HN 0.617 nan 8.270 nan 0.000 0.400 99 S N 5.249 120.936 115.700 -0.022 0.000 2.525 99 S HA 0.086 4.556 4.470 0.001 0.000 0.285 99 S C -1.561 173.028 174.600 -0.018 0.000 1.283 99 S CA -1.031 57.157 58.200 -0.018 0.000 1.072 99 S CB 0.738 63.928 63.200 -0.017 0.000 0.867 99 S HN 0.628 nan 8.310 nan 0.000 0.492 100 P HA -0.076 nan 4.420 nan 0.000 0.218 100 P C 0.706 177.997 177.300 -0.014 0.000 1.149 100 P CA 1.048 64.139 63.100 -0.015 0.000 0.817 100 P CB 0.007 31.699 31.700 -0.014 0.000 0.785 101 D N -0.081 120.311 120.400 -0.013 0.000 2.123 101 D HA -0.125 4.515 4.640 0.001 0.000 0.196 101 D C 2.109 178.402 176.300 -0.013 0.000 0.992 101 D CA 0.976 54.969 54.000 -0.012 0.000 0.833 101 D CB -0.694 40.099 40.800 -0.011 0.000 0.954 101 D HN 0.216 nan 8.370 nan 0.000 0.455 102 I N 0.553 121.115 120.570 -0.014 0.000 2.163 102 I HA -0.217 3.953 4.170 0.001 0.000 0.240 102 I C 2.320 178.428 176.117 -0.014 0.000 1.081 102 I CA 0.718 62.010 61.300 -0.014 0.000 1.353 102 I CB -0.369 37.621 38.000 -0.017 0.000 1.054 102 I HN 0.052 nan 8.210 nan 0.000 0.407 103 N N 1.415 120.106 118.700 -0.015 0.000 2.132 103 N HA -0.280 4.460 4.740 0.001 0.000 0.191 103 N C 1.893 177.391 175.510 -0.019 0.000 1.015 103 N CA 1.952 54.993 53.050 -0.015 0.000 0.864 103 N CB -0.013 38.464 38.487 -0.016 0.000 1.006 103 N HN 0.569 nan 8.380 nan 0.000 0.430 104 Q N -0.894 118.894 119.800 -0.019 0.000 2.226 104 Q HA -0.040 4.300 4.340 0.001 0.000 0.204 104 Q C 1.921 177.905 176.000 -0.027 0.000 0.975 104 Q CA 1.533 57.322 55.803 -0.023 0.000 0.866 104 Q CB -0.402 28.324 28.738 -0.019 0.000 0.915 104 Q HN 0.250 nan 8.270 nan 0.000 0.440 105 G N 0.412 109.200 108.800 -0.021 0.000 2.683 105 G HA2 0.066 4.026 3.960 0.001 0.000 0.213 105 G HA3 0.066 4.026 3.960 0.001 0.000 0.213 105 G C 1.291 176.177 174.900 -0.022 0.000 1.142 105 G CA 0.217 45.306 45.100 -0.019 0.000 0.793 105 G HN 0.196 nan 8.290 nan 0.000 0.534 106 V N 0.608 120.510 119.914 -0.020 0.000 2.391 106 V HA 0.078 4.199 4.120 0.001 0.000 0.237 106 V C 0.373 176.425 176.094 -0.071 0.000 1.046 106 V CA 0.918 63.215 62.300 -0.006 0.000 1.053 106 V CB 0.015 31.854 31.823 0.027 0.000 0.704 106 V HN 0.145 nan 8.190 nan 0.000 0.475 107 D N 1.249 121.610 120.400 -0.065 0.000 2.428 107 D HA 0.394 5.034 4.640 0.001 0.000 0.221 107 D C 0.064 176.297 176.300 -0.112 0.000 1.123 107 D CA 0.044 53.975 54.000 -0.114 0.000 0.869 107 D CB 0.826 41.596 40.800 -0.049 0.000 1.032 107 D HN 0.290 nan 8.370 nan 0.000 0.506 108 R N 0.515 120.921 120.500 -0.156 0.000 2.700 108 R HA 0.628 4.968 4.340 0.001 0.000 0.253 108 R C 1.398 177.638 176.300 -0.101 0.000 1.091 108 R CA -0.765 55.269 56.100 -0.110 0.000 1.104 108 R CB 0.706 30.942 30.300 -0.106 0.000 1.202 108 R HN 0.278 nan 8.270 nan 0.000 0.532 109 A N 0.639 123.418 122.820 -0.070 0.000 1.852 109 A HA -0.201 4.119 4.320 0.001 0.000 0.217 109 A C 0.697 178.243 177.584 -0.063 0.000 1.215 109 A CA 1.896 53.900 52.037 -0.054 0.000 0.641 109 A CB -0.744 18.233 19.000 -0.039 0.000 0.838 109 A HN 0.710 nan 8.150 nan 0.000 0.450 110 D N -0.706 119.653 120.400 -0.067 0.000 2.343 110 D HA 0.292 4.932 4.640 0.001 0.000 0.255 110 D C -1.817 174.415 176.300 -0.114 0.000 1.187 110 D CA -2.190 51.771 54.000 -0.066 0.000 0.875 110 D CB 1.082 41.853 40.800 -0.048 0.000 1.136 110 D HN -0.017 nan 8.370 nan 0.000 0.469 111 P HA -0.148 nan 4.420 nan 0.000 0.218 111 P C 1.372 178.564 177.300 -0.179 0.000 1.148 111 P CA 0.566 63.572 63.100 -0.158 0.000 0.822 111 P CB 0.261 31.945 31.700 -0.027 0.000 0.784 112 L N 0.286 121.475 121.223 -0.057 0.000 2.056 112 L HA -0.154 4.187 4.340 0.001 0.000 0.207 112 L C 2.374 179.225 176.870 -0.032 0.000 1.078 112 L CA 1.880 56.725 54.840 0.008 0.000 0.749 112 L CB -2.200 39.873 42.059 0.025 0.000 0.901 112 L HN 0.201 nan 8.230 nan 0.000 0.433 113 E N 0.134 120.288 120.200 -0.077 0.000 2.338 113 E HA -0.171 4.179 4.350 0.001 0.000 0.197 113 E C 0.495 177.014 176.600 -0.134 0.000 1.007 113 E CA -0.011 56.346 56.400 -0.072 0.000 0.849 113 E CB -0.167 29.496 29.700 -0.062 0.000 0.774 113 E HN 0.521 nan 8.360 nan 0.000 0.506 114 Q N 1.275 120.874 119.800 -0.334 0.000 2.368 114 Q HA 0.044 4.384 4.340 0.001 0.000 0.331 114 Q C 0.275 176.156 176.000 -0.199 0.000 1.086 114 Q CA 0.405 55.882 55.803 -0.543 0.000 1.031 114 Q CB 0.701 28.474 28.738 -1.608 0.000 1.125 114 Q HN 0.343 nan 8.270 nan 0.000 0.389 115 G N 1.089 109.849 108.800 -0.067 0.000 2.504 115 G HA2 0.499 4.459 3.960 0.001 0.000 0.288 115 G HA3 0.499 4.459 3.960 0.001 0.000 0.288 115 G C -0.566 174.398 174.900 0.107 0.000 1.182 115 G CA -0.342 44.790 45.100 0.053 0.000 0.894 115 G HN 0.779 nan 8.290 nan 0.000 0.521 116 A N -0.388 122.472 122.820 0.067 0.000 2.531 116 A HA 0.449 4.769 4.320 0.001 0.000 0.236 116 A C 1.768 179.332 177.584 -0.033 0.000 1.062 116 A CA 0.632 52.647 52.037 -0.036 0.000 0.760 116 A CB 0.227 19.194 19.000 -0.056 0.000 0.995 116 A HN 1.389 nan 8.150 nan 0.000 0.501 117 G N 0.274 109.027 108.800 -0.079 0.000 2.509 117 G HA2 0.204 4.164 3.960 0.001 0.000 0.218 117 G HA3 0.204 4.164 3.960 0.001 0.000 0.218 117 G C 0.344 175.212 174.900 -0.054 0.000 1.124 117 G CA 1.338 46.403 45.100 -0.060 0.000 0.776 117 G HN 0.880 nan 8.290 nan 0.000 0.547 118 D N -2.473 117.889 120.400 -0.062 0.000 2.725 118 D HA 0.187 4.828 4.640 0.001 0.000 0.292 118 D C -0.558 175.737 176.300 -0.009 0.000 1.288 118 D CA -0.646 53.334 54.000 -0.034 0.000 0.784 118 D CB 0.274 41.048 40.800 -0.042 0.000 1.308 118 D HN 0.182 nan 8.370 nan 0.000 0.429 119 Q N 0.338 120.145 119.800 0.012 0.000 2.199 119 Q HA 0.703 5.043 4.340 0.001 0.000 0.232 119 Q C 0.177 176.200 176.000 0.039 0.000 0.969 119 Q CA -0.478 55.350 55.803 0.042 0.000 0.925 119 Q CB 1.615 30.370 28.738 0.029 0.000 1.198 119 Q HN 0.648 nan 8.270 nan 0.000 0.494 120 G N -0.009 108.826 108.800 0.059 0.000 2.359 120 G HA2 0.295 4.256 3.960 0.001 0.000 0.314 120 G HA3 0.295 4.256 3.960 0.001 0.000 0.314 120 G C -1.653 173.279 174.900 0.054 0.000 1.364 120 G CA -0.538 44.588 45.100 0.044 0.000 0.978 120 G HN 1.011 nan 8.290 nan 0.000 0.615 121 L N -1.886 119.340 121.223 0.005 0.000 2.370 121 L HA 1.003 5.343 4.340 0.001 0.000 0.266 121 L C 0.008 176.814 176.870 -0.106 0.000 1.002 121 L CA -1.306 53.487 54.840 -0.079 0.000 0.818 121 L CB 2.263 44.219 42.059 -0.172 0.000 1.325 121 L HN 0.775 nan 8.230 nan 0.000 0.418 122 M N 1.305 120.803 119.600 -0.171 0.000 2.518 122 M HA 0.564 5.045 4.480 0.001 0.000 0.300 122 M C -1.675 174.482 176.300 -0.239 0.000 1.175 122 M CA -0.398 54.833 55.300 -0.115 0.000 0.890 122 M CB 1.567 34.181 32.600 0.023 0.000 1.710 122 M HN 0.610 nan 8.290 nan 0.000 0.453 123 F N 0.366 120.345 119.950 0.048 0.000 2.467 123 F HA 0.733 5.260 4.527 0.000 0.000 0.336 123 F C 0.830 176.717 175.800 0.145 0.000 1.123 123 F CA -0.535 57.505 58.000 0.067 0.000 0.964 123 F CB 2.335 41.364 39.000 0.048 0.000 1.136 123 F HN 0.814 nan 8.300 nan 0.000 0.447 124 G N 2.237 111.225 108.800 0.313 0.000 2.417 124 G HA2 0.524 4.484 3.960 0.001 0.000 0.334 124 G HA3 0.524 4.484 3.960 0.001 0.000 0.334 124 G C -2.424 172.542 174.900 0.109 0.000 1.150 124 G CA -0.450 44.776 45.100 0.210 0.000 0.923 124 G HN 0.534 nan 8.290 nan 0.000 0.485 125 Y N -0.196 119.925 120.300 -0.300 0.000 2.552 125 Y HA 0.635 5.185 4.550 0.000 0.000 0.337 125 Y C -0.610 175.110 175.900 -0.299 0.000 1.094 125 Y CA -0.648 57.146 58.100 -0.510 0.000 1.028 125 Y CB 2.114 39.873 38.460 -1.168 0.000 1.321 125 Y HN 0.976 nan 8.280 nan 0.000 0.456 126 A N 2.521 124.842 122.820 -0.832 0.000 2.594 126 A HA 0.788 5.108 4.320 0.001 0.000 0.295 126 A C -1.344 175.794 177.584 -0.742 0.000 1.071 126 A CA -0.309 51.404 52.037 -0.539 0.000 0.685 126 A CB 1.995 20.828 19.000 -0.278 0.000 1.285 126 A HN 0.777 nan 8.150 nan 0.000 0.405 127 T N -0.025 114.295 114.554 -0.390 0.000 3.012 127 T HA 0.413 4.764 4.350 0.001 0.000 0.330 127 T C -0.319 174.308 174.700 -0.122 0.000 1.321 127 T CA -0.080 61.851 62.100 -0.280 0.000 1.067 127 T CB 0.857 69.584 68.868 -0.234 0.000 1.235 127 T HN 1.046 nan 8.240 nan 0.000 0.479 128 N N 2.520 121.169 118.700 -0.086 0.000 2.421 128 N HA 0.062 4.802 4.740 0.001 0.000 0.201 128 N C 0.959 176.464 175.510 -0.007 0.000 1.198 128 N CA 0.095 53.121 53.050 -0.039 0.000 0.838 128 N CB -0.010 38.458 38.487 -0.032 0.000 1.011 128 N HN 0.770 nan 8.380 nan 0.000 0.463 129 E N -0.227 119.970 120.200 -0.005 0.000 2.265 129 E HA -0.084 4.266 4.350 0.001 0.000 0.196 129 E C -0.210 176.426 176.600 0.059 0.000 0.996 129 E CA 0.977 57.395 56.400 0.031 0.000 0.832 129 E CB 0.203 29.920 29.700 0.028 0.000 0.756 129 E HN 0.612 nan 8.360 nan 0.000 0.491 130 T N -3.631 110.948 114.554 0.043 0.000 2.843 130 T HA 0.140 4.490 4.350 0.001 0.000 0.302 130 T C 0.047 174.766 174.700 0.031 0.000 1.232 130 T CA -0.764 61.369 62.100 0.054 0.000 1.009 130 T CB 1.364 70.263 68.868 0.052 0.000 1.254 130 T HN -0.280 nan 8.240 nan 0.000 0.504 131 D N 0.888 121.307 120.400 0.030 0.000 2.116 131 D HA -0.134 4.506 4.640 0.001 0.000 0.193 131 D C 2.131 178.435 176.300 0.008 0.000 0.998 131 D CA 2.069 56.078 54.000 0.015 0.000 0.836 131 D CB -0.562 40.246 40.800 0.013 0.000 0.951 131 D HN 0.661 nan 8.370 nan 0.000 0.449 132 V N -1.183 118.738 119.914 0.012 0.000 3.623 132 V HA 0.029 4.150 4.120 0.001 0.000 0.274 132 V C 0.455 176.568 176.094 0.031 0.000 1.244 132 V CA -0.078 62.231 62.300 0.016 0.000 1.182 132 V CB -0.831 31.002 31.823 0.017 0.000 0.925 132 V HN 0.113 nan 8.190 nan 0.000 0.462 133 L N -1.892 119.342 121.223 0.018 0.000 3.839 133 L HA -0.174 4.167 4.340 0.001 0.000 0.416 133 L C 0.129 177.020 176.870 0.035 0.000 1.195 133 L CA 1.286 56.126 54.840 -0.000 0.000 0.946 133 L CB -2.287 39.754 42.059 -0.029 0.000 1.891 133 L HN 0.522 nan 8.230 nan 0.000 0.963 134 M N -0.521 119.129 119.600 0.082 0.000 2.578 134 M HA 0.575 5.056 4.480 0.001 0.000 0.321 134 M C -1.933 174.446 176.300 0.132 0.000 1.182 134 M CA -2.349 53.053 55.300 0.170 0.000 0.965 134 M CB 1.623 34.342 32.600 0.198 0.000 1.694 134 M HN -0.248 nan 8.290 nan 0.000 0.461 135 P HA 0.169 nan 4.420 nan 0.000 0.272 135 P C -0.174 177.146 177.300 0.033 0.000 1.230 135 P CA 0.031 63.189 63.100 0.097 0.000 0.788 135 P CB 0.424 32.195 31.700 0.118 0.000 0.949 136 A N 3.814 126.601 122.820 -0.055 0.000 1.874 136 A HA 0.007 4.327 4.320 0.001 0.000 0.214 136 A C -0.575 176.916 177.584 -0.154 0.000 1.189 136 A CA 1.515 53.493 52.037 -0.099 0.000 0.615 136 A CB -2.329 16.588 19.000 -0.138 0.000 0.830 136 A HN 0.427 nan 8.150 nan 0.000 0.443 137 P HA -0.188 nan 4.420 nan 0.000 0.214 137 P C 1.539 178.959 177.300 0.201 0.000 1.163 137 P CA 1.173 64.229 63.100 -0.074 0.000 0.889 137 P CB -0.085 31.697 31.700 0.136 0.000 0.790 138 I N -0.393 120.257 120.570 0.133 0.000 2.286 138 I HA -0.209 3.961 4.170 0.001 0.000 0.248 138 I C 1.963 178.102 176.117 0.036 0.000 1.115 138 I CA 2.101 63.435 61.300 0.057 0.000 1.392 138 I CB -1.299 36.759 38.000 0.098 0.000 1.065 138 I HN 0.021 nan 8.210 nan 0.000 0.418 139 T N -1.920 112.672 114.554 0.064 0.000 2.746 139 T HA -0.237 4.113 4.350 0.001 0.000 0.267 139 T C 1.910 176.586 174.700 -0.040 0.000 1.039 139 T CA 1.663 63.760 62.100 -0.005 0.000 1.142 139 T CB -0.990 67.761 68.868 -0.194 0.000 0.866 139 T HN 0.370 nan 8.240 nan 0.000 0.444 140 Y N 1.762 122.229 120.300 0.277 0.000 2.337 140 Y HA 0.444 4.994 4.550 0.001 0.000 0.293 140 Y C 3.004 179.063 175.900 0.266 0.000 1.123 140 Y CA -0.070 58.220 58.100 0.316 0.000 1.201 140 Y CB -0.925 37.830 38.460 0.490 0.000 1.011 140 Y HN 0.327 nan 8.280 nan 0.000 0.545 141 A N -0.346 122.685 122.820 0.352 0.000 1.877 141 A HA -0.216 4.104 4.320 0.001 0.000 0.216 141 A C 1.938 179.665 177.584 0.238 0.000 1.186 141 A CA 1.872 54.054 52.037 0.242 0.000 0.620 141 A CB -0.873 18.208 19.000 0.136 0.000 0.822 141 A HN 0.426 nan 8.150 nan 0.000 0.443 142 H N -0.040 119.161 119.070 0.219 0.000 2.352 142 H HA -0.074 4.482 4.556 0.000 0.000 0.299 142 H C 2.281 177.723 175.328 0.190 0.000 1.097 142 H CA 1.779 57.963 56.048 0.227 0.000 1.311 142 H CB -0.254 29.624 29.762 0.194 0.000 1.377 142 H HN 0.505 nan 8.280 nan 0.000 0.504 143 R N 0.036 120.706 120.500 0.283 0.000 2.120 143 R HA -0.080 4.260 4.340 0.001 0.000 0.234 143 R C 2.580 178.984 176.300 0.173 0.000 1.123 143 R CA 0.803 57.010 56.100 0.179 0.000 0.975 143 R CB -0.237 30.181 30.300 0.196 0.000 0.866 143 R HN 0.249 nan 8.270 nan 0.000 0.446 144 L N 0.429 121.787 121.223 0.225 0.000 2.005 144 L HA -0.157 4.183 4.340 0.001 0.000 0.207 144 L C 2.547 179.521 176.870 0.175 0.000 1.072 144 L CA 1.175 56.131 54.840 0.193 0.000 0.744 144 L CB -0.575 41.612 42.059 0.213 0.000 0.895 144 L HN 0.109 nan 8.230 nan 0.000 0.433 145 V N -3.223 116.830 119.914 0.231 0.000 2.515 145 V HA -0.268 3.852 4.120 0.001 0.000 0.250 145 V C 2.200 178.439 176.094 0.242 0.000 1.058 145 V CA 1.527 63.982 62.300 0.259 0.000 1.064 145 V CB -0.823 31.205 31.823 0.341 0.000 0.675 145 V HN 0.489 nan 8.190 nan 0.000 0.461 146 Q N 0.393 120.276 119.800 0.138 0.000 2.119 146 Q HA -0.235 4.105 4.340 0.001 0.000 0.201 146 Q C 2.464 178.397 176.000 -0.112 0.000 0.972 146 Q CA 2.027 57.696 55.803 -0.223 0.000 0.847 146 Q CB -0.082 28.403 28.738 -0.422 0.000 0.903 146 Q HN 0.666 nan 8.270 nan 0.000 0.433 147 R N 0.525 121.012 120.500 -0.022 0.000 2.066 147 R HA -0.169 4.171 4.340 0.001 0.000 0.232 147 R C 2.225 178.512 176.300 -0.021 0.000 1.131 147 R CA 1.946 58.035 56.100 -0.019 0.000 0.955 147 R CB -0.617 29.694 30.300 0.019 0.000 0.851 147 R HN 0.232 nan 8.270 nan 0.000 0.432 148 Q N 0.303 120.110 119.800 0.012 0.000 2.112 148 Q HA -0.190 4.151 4.340 0.001 0.000 0.206 148 Q C 1.781 177.760 176.000 -0.035 0.000 0.987 148 Q CA 2.397 58.194 55.803 -0.009 0.000 0.858 148 Q CB -0.376 28.384 28.738 0.037 0.000 0.905 148 Q HN 0.462 nan 8.270 nan 0.000 0.420 149 A N 0.873 123.694 122.820 0.002 0.000 1.933 149 A HA -0.220 4.100 4.320 0.001 0.000 0.218 149 A C 1.917 179.472 177.584 -0.048 0.000 1.175 149 A CA 1.813 53.849 52.037 -0.003 0.000 0.628 149 A CB -0.605 18.439 19.000 0.074 0.000 0.814 149 A HN 0.656 nan 8.150 nan 0.000 0.444 150 E N -0.429 119.733 120.200 -0.064 0.000 2.152 150 E HA -0.081 4.269 4.350 0.001 0.000 0.192 150 E C 1.627 178.181 176.600 -0.077 0.000 0.983 150 E CA 1.233 57.590 56.400 -0.072 0.000 0.818 150 E CB -0.255 29.398 29.700 -0.079 0.000 0.758 150 E HN 0.245 nan 8.360 nan 0.000 0.467 151 V N 0.503 120.365 119.914 -0.087 0.000 3.041 151 V HA -0.048 4.072 4.120 0.001 0.000 0.260 151 V C 2.292 178.297 176.094 -0.149 0.000 1.105 151 V CA 1.822 64.056 62.300 -0.109 0.000 1.125 151 V CB -0.433 31.320 31.823 -0.115 0.000 0.730 151 V HN 0.327 nan 8.190 nan 0.000 0.479 152 R N -0.238 120.175 120.500 -0.146 0.000 2.057 152 R HA -0.047 4.293 4.340 0.001 0.000 0.224 152 R C 2.408 178.635 176.300 -0.122 0.000 1.136 152 R CA 1.409 57.407 56.100 -0.170 0.000 0.968 152 R CB -0.208 29.998 30.300 -0.158 0.000 0.863 152 R HN 0.398 nan 8.270 nan 0.000 0.433 153 K N 0.985 121.331 120.400 -0.089 0.000 2.057 153 K HA -0.128 4.192 4.320 0.001 0.000 0.207 153 K C 1.641 178.206 176.600 -0.058 0.000 1.049 153 K CA 1.766 58.014 56.287 -0.064 0.000 0.931 153 K CB -0.165 32.306 32.500 -0.047 0.000 0.714 153 K HN 0.338 nan 8.250 nan 0.000 0.440 154 N N -0.185 118.477 118.700 -0.063 0.000 2.550 154 N HA -0.038 4.702 4.740 0.001 0.000 0.186 154 N C 0.909 176.386 175.510 -0.056 0.000 1.110 154 N CA 1.164 54.182 53.050 -0.053 0.000 0.912 154 N CB 0.112 38.568 38.487 -0.052 0.000 0.968 154 N HN 0.233 nan 8.380 nan 0.000 0.448 155 G N -1.445 107.310 108.800 -0.074 0.000 2.143 155 G HA2 -0.318 3.643 3.960 0.001 0.000 0.249 155 G HA3 -0.318 3.643 3.960 0.001 0.000 0.249 155 G C 0.885 175.737 174.900 -0.079 0.000 0.981 155 G CA 0.749 45.806 45.100 -0.072 0.000 0.665 155 G HN 0.394 nan 8.290 nan 0.000 0.528 156 T N -0.007 114.489 114.554 -0.096 0.000 2.737 156 T HA 0.112 4.462 4.350 0.001 0.000 0.265 156 T C 1.267 175.888 174.700 -0.132 0.000 1.038 156 T CA 1.250 63.297 62.100 -0.088 0.000 1.144 156 T CB -0.031 68.785 68.868 -0.087 0.000 0.866 156 T HN 0.350 nan 8.240 nan 0.000 0.434 157 L N 2.401 123.467 121.223 -0.261 0.000 2.502 157 L HA 0.270 4.610 4.340 0.001 0.000 0.247 157 L C -1.700 174.814 176.870 -0.594 0.000 1.180 157 L CA -1.697 52.815 54.840 -0.548 0.000 0.956 157 L CB 1.601 43.188 42.059 -0.787 0.000 1.282 157 L HN 0.007 nan 8.230 nan 0.000 0.470 158 P HA -0.179 nan 4.420 nan 0.000 0.221 158 P C 1.078 178.316 177.300 -0.103 0.000 1.145 158 P CA 1.274 64.283 63.100 -0.151 0.000 0.795 158 P CB -0.016 31.675 31.700 -0.014 0.000 0.775 159 W N -0.777 120.514 121.300 -0.016 0.000 3.345 159 W HA 0.287 4.947 4.660 0.000 0.000 0.282 159 W C -0.058 176.460 176.519 -0.002 0.000 1.302 159 W CA -0.585 56.756 57.345 -0.007 0.000 1.724 159 W CB -1.054 28.408 29.460 0.003 0.000 1.104 159 W HN -0.191 nan 8.180 nan 0.000 0.694 160 L N 2.263 123.281 121.223 -0.342 0.000 2.371 160 L HA 0.378 4.718 4.340 0.001 0.000 0.272 160 L C 0.321 177.101 176.870 -0.149 0.000 1.124 160 L CA -0.304 54.366 54.840 -0.284 0.000 0.816 160 L CB 0.707 42.503 42.059 -0.438 0.000 1.129 160 L HN -0.250 nan 8.230 nan 0.000 0.448 161 R N 2.461 122.880 120.500 -0.134 0.000 2.787 161 R HA 0.345 4.686 4.340 0.001 0.000 0.271 161 R C -1.710 174.453 176.300 -0.227 0.000 0.993 161 R CA -1.507 54.484 56.100 -0.182 0.000 0.993 161 R CB 1.115 31.320 30.300 -0.159 0.000 1.155 161 R HN 0.203 nan 8.270 nan 0.000 0.486 162 P HA -0.170 nan 4.420 nan 0.000 0.215 162 P C -0.392 176.851 177.300 -0.094 0.000 1.157 162 P CA 1.256 64.175 63.100 -0.301 0.000 0.874 162 P CB 0.038 31.337 31.700 -0.669 0.000 0.790 163 D N -0.093 120.296 120.400 -0.018 0.000 2.434 163 D HA 0.334 4.974 4.640 0.001 0.000 0.252 163 D C -0.356 176.001 176.300 0.094 0.000 1.185 163 D CA 0.524 54.598 54.000 0.124 0.000 0.886 163 D CB -0.092 40.850 40.800 0.237 0.000 1.148 163 D HN 0.077 nan 8.370 nan 0.000 0.483 164 A N 3.405 126.361 122.820 0.226 0.000 2.594 164 A HA 0.617 4.937 4.320 0.001 0.000 0.296 164 A C -1.033 176.718 177.584 0.278 0.000 1.056 164 A CA -0.871 51.320 52.037 0.257 0.000 0.693 164 A CB 1.369 20.460 19.000 0.151 0.000 1.278 164 A HN 0.449 nan 8.150 nan 0.000 0.408 165 K N 0.337 120.903 120.400 0.276 0.000 2.469 165 K HA 0.756 5.077 4.320 0.001 0.000 0.254 165 K C -0.916 175.792 176.600 0.181 0.000 0.939 165 K CA -0.498 55.910 56.287 0.203 0.000 0.812 165 K CB 2.389 35.001 32.500 0.187 0.000 1.301 165 K HN 1.010 nan 8.250 nan 0.000 0.433 166 S N 1.297 117.086 115.700 0.148 0.000 2.547 166 S HA 0.409 4.880 4.470 0.001 0.000 0.281 166 S C -1.259 173.415 174.600 0.123 0.000 1.118 166 S CA -0.751 57.541 58.200 0.154 0.000 0.947 166 S CB 1.969 65.276 63.200 0.179 0.000 1.053 166 S HN 0.611 nan 8.310 nan 0.000 0.482 167 Q N 2.135 122.010 119.800 0.123 0.000 2.347 167 Q HA 0.734 5.075 4.340 0.001 0.000 0.271 167 Q C -1.964 174.107 176.000 0.118 0.000 1.064 167 Q CA -0.758 55.103 55.803 0.096 0.000 0.800 167 Q CB 2.078 30.840 28.738 0.041 0.000 1.304 167 Q HN 0.745 nan 8.270 nan 0.000 0.438 168 V N 1.947 121.945 119.914 0.140 0.000 2.888 168 V HA 0.603 4.723 4.120 0.001 0.000 0.309 168 V C -0.631 175.567 176.094 0.172 0.000 1.114 168 V CA -0.732 61.646 62.300 0.130 0.000 0.940 168 V CB 2.016 33.958 31.823 0.198 0.000 1.021 168 V HN 0.875 nan 8.190 nan 0.000 0.426 169 T N 1.898 116.489 114.554 0.062 0.000 2.812 169 T HA 0.757 5.107 4.350 0.001 0.000 0.282 169 T C -0.985 173.748 174.700 0.055 0.000 0.990 169 T CA -0.265 61.919 62.100 0.142 0.000 0.960 169 T CB 0.684 69.583 68.868 0.052 0.000 0.948 169 T HN 0.177 nan 8.240 nan 0.000 0.438 170 F N 1.915 121.903 119.950 0.064 0.000 2.378 170 F HA 0.508 5.035 4.527 0.000 0.000 0.325 170 F C 1.021 176.759 175.800 -0.103 0.000 1.097 170 F CA -0.842 57.099 58.000 -0.098 0.000 1.079 170 F CB 1.394 40.263 39.000 -0.219 0.000 1.240 170 F HN 0.532 nan 8.300 nan 0.000 0.519 171 Q N 1.066 120.800 119.800 -0.111 0.000 2.278 171 Q HA 0.329 4.669 4.340 0.001 0.000 0.257 171 Q C -1.751 174.102 176.000 -0.246 0.000 0.928 171 Q CA -0.389 55.339 55.803 -0.126 0.000 0.932 171 Q CB 1.292 29.942 28.738 -0.147 0.000 1.221 171 Q HN 0.530 nan 8.270 nan 0.000 0.434 172 Y N 1.531 121.655 120.300 -0.294 0.000 2.338 172 Y HA 0.256 4.806 4.550 0.000 0.000 0.328 172 Y C -0.575 175.188 175.900 -0.228 0.000 0.965 172 Y CA -0.839 57.049 58.100 -0.353 0.000 1.208 172 Y CB 1.429 39.474 38.460 -0.692 0.000 1.132 172 Y HN 0.576 nan 8.280 nan 0.000 0.469 173 D N 1.941 122.353 120.400 0.020 0.000 2.619 173 D HA 0.242 4.883 4.640 0.001 0.000 0.241 173 D C -0.056 176.285 176.300 0.068 0.000 1.087 173 D CA -0.368 53.661 54.000 0.049 0.000 0.851 173 D CB 1.378 42.183 40.800 0.009 0.000 1.474 173 D HN 0.517 nan 8.370 nan 0.000 0.478 174 D N 2.545 122.993 120.400 0.079 0.000 2.983 174 D HA -0.182 4.459 4.640 0.001 0.000 0.225 174 D C 1.019 177.369 176.300 0.083 0.000 1.174 174 D CA 2.437 56.477 54.000 0.065 0.000 0.831 174 D CB -1.165 39.661 40.800 0.043 0.000 1.104 174 D HN 0.997 nan 8.370 nan 0.000 0.421 175 G N -1.499 107.383 108.800 0.137 0.000 2.184 175 G HA2 -0.336 3.624 3.960 0.001 0.000 0.264 175 G HA3 -0.336 3.624 3.960 0.001 0.000 0.264 175 G C 0.365 175.391 174.900 0.210 0.000 0.975 175 G CA 0.980 46.177 45.100 0.161 0.000 0.642 175 G HN 0.487 nan 8.290 nan 0.000 0.536 176 K N -0.430 120.058 120.400 0.146 0.000 2.295 176 K HA 0.761 5.081 4.320 0.001 0.000 0.239 176 K C 0.303 176.799 176.600 -0.174 0.000 0.991 176 K CA -1.447 54.868 56.287 0.046 0.000 0.845 176 K CB 0.986 33.495 32.500 0.016 0.000 1.197 176 K HN 0.125 nan 8.250 nan 0.000 0.441 177 I N 1.207 121.531 120.570 -0.410 0.000 2.496 177 I HA 0.001 4.171 4.170 0.001 0.000 0.285 177 I C 1.442 177.300 176.117 -0.432 0.000 1.080 177 I CA 0.021 60.892 61.300 -0.716 0.000 1.404 177 I CB 0.529 37.982 38.000 -0.912 0.000 1.403 177 I HN 0.437 nan 8.210 nan 0.000 0.539 178 V N 2.151 121.821 119.914 -0.406 0.000 3.572 178 V HA 0.783 4.903 4.120 0.001 0.000 0.260 178 V C 0.679 176.644 176.094 -0.215 0.000 1.324 178 V CA 0.736 62.914 62.300 -0.203 0.000 1.068 178 V CB -0.135 31.621 31.823 -0.112 0.000 0.837 178 V HN 0.936 nan 8.190 nan 0.000 0.450 179 G N 0.057 108.612 108.800 -0.409 0.000 2.335 179 G HA2 0.517 4.478 3.960 0.001 0.000 0.291 179 G HA3 0.517 4.478 3.960 0.001 0.000 0.291 179 G C -1.999 172.667 174.900 -0.390 0.000 1.261 179 G CA -0.456 44.465 45.100 -0.300 0.000 0.871 179 G HN 0.275 nan 8.290 nan 0.000 0.491 180 I N 0.610 121.013 120.570 -0.279 0.000 2.468 180 I HA 0.316 4.486 4.170 0.001 0.000 0.285 180 I C 0.008 175.977 176.117 -0.247 0.000 1.039 180 I CA -0.538 60.532 61.300 -0.383 0.000 1.074 180 I CB 2.146 39.848 38.000 -0.498 0.000 1.228 180 I HN 0.488 nan 8.210 nan 0.000 0.436 181 D N 4.059 124.343 120.400 -0.194 0.000 2.110 181 D HA 0.136 4.776 4.640 0.001 0.000 0.202 181 D C 0.624 176.824 176.300 -0.166 0.000 0.975 181 D CA 1.249 55.166 54.000 -0.139 0.000 0.839 181 D CB 0.427 41.185 40.800 -0.070 0.000 0.996 181 D HN 0.619 nan 8.370 nan 0.000 0.464 182 A N -0.356 122.393 122.820 -0.119 0.000 2.386 182 A HA 0.651 4.971 4.320 0.001 0.000 0.311 182 A C -1.268 176.277 177.584 -0.065 0.000 1.068 182 A CA -0.513 51.499 52.037 -0.042 0.000 0.743 182 A CB 2.002 21.137 19.000 0.225 0.000 1.258 182 A HN -0.041 nan 8.150 nan 0.000 0.429 183 V N 2.284 122.154 119.914 -0.073 0.000 2.531 183 V HA 0.503 4.623 4.120 0.001 0.000 0.301 183 V C -0.720 175.539 176.094 0.275 0.000 1.034 183 V CA -0.424 61.898 62.300 0.036 0.000 0.865 183 V CB 1.713 33.520 31.823 -0.026 0.000 0.995 183 V HN 0.716 nan 8.190 nan 0.000 0.424 184 V N 6.314 126.375 119.914 0.245 0.000 2.495 184 V HA 0.583 4.703 4.120 0.001 0.000 0.298 184 V C -0.817 175.412 176.094 0.226 0.000 1.031 184 V CA -0.608 61.851 62.300 0.265 0.000 0.871 184 V CB 1.920 33.825 31.823 0.136 0.000 0.988 184 V HN 0.572 nan 8.190 nan 0.000 0.432 185 L N 4.689 126.059 121.223 0.245 0.000 2.541 185 L HA 0.590 4.931 4.340 0.001 0.000 0.266 185 L C -0.628 176.388 176.870 0.245 0.000 0.966 185 L CA 0.247 55.222 54.840 0.225 0.000 0.871 185 L CB 1.957 44.144 42.059 0.213 0.000 1.232 185 L HN 0.673 nan 8.230 nan 0.000 0.408 186 S N 2.547 118.406 115.700 0.265 0.000 2.449 186 S HA 0.750 5.220 4.470 0.001 0.000 0.310 186 S C -0.227 174.628 174.600 0.425 0.000 1.096 186 S CA -0.359 58.063 58.200 0.370 0.000 1.095 186 S CB 1.849 65.248 63.200 0.331 0.000 1.007 186 S HN 0.665 nan 8.310 nan 0.000 0.474 187 T N 2.168 116.959 114.554 0.395 0.000 2.933 187 T HA 0.391 4.741 4.350 0.001 0.000 0.305 187 T C -1.040 173.406 174.700 -0.422 0.000 1.092 187 T CA -0.619 61.526 62.100 0.074 0.000 1.008 187 T CB 1.496 70.410 68.868 0.076 0.000 1.102 187 T HN 0.619 nan 8.240 nan 0.000 0.469 188 Q N 2.255 121.486 119.800 -0.948 0.000 2.354 188 Q HA 0.466 4.806 4.340 0.001 0.000 0.244 188 Q C -0.562 175.249 176.000 -0.316 0.000 0.969 188 Q CA -0.045 55.050 55.803 -1.180 0.000 0.885 188 Q CB 0.382 28.605 28.738 -0.858 0.000 1.241 188 Q HN 0.907 nan 8.270 nan 0.000 0.461 189 H N -1.733 117.242 119.070 -0.159 0.000 2.942 189 H HA 0.539 5.095 4.556 0.001 0.000 0.316 189 H C -1.221 174.158 175.328 0.086 0.000 1.323 189 H CA -0.699 55.405 56.048 0.093 0.000 1.144 189 H CB 0.767 30.689 29.762 0.267 0.000 1.866 189 H HN 0.585 nan 8.280 nan 0.000 0.545 190 S N -0.507 115.403 115.700 0.349 0.000 2.652 190 S HA 0.144 4.615 4.470 0.001 0.000 0.270 190 S C 0.567 175.307 174.600 0.233 0.000 1.243 190 S CA -0.680 57.639 58.200 0.199 0.000 0.999 190 S CB 1.127 64.433 63.200 0.178 0.000 0.973 190 S HN 0.736 nan 8.310 nan 0.000 0.544 191 E N 0.601 120.868 120.200 0.112 0.000 2.515 191 E HA -0.062 4.288 4.350 0.001 0.000 0.201 191 E C 1.191 177.820 176.600 0.049 0.000 1.071 191 E CA 0.404 56.857 56.400 0.090 0.000 0.880 191 E CB -0.040 29.689 29.700 0.048 0.000 0.828 191 E HN 0.659 nan 8.360 nan 0.000 0.540 192 E N 0.002 120.224 120.200 0.036 0.000 2.230 192 E HA 0.020 4.371 4.350 0.001 0.000 0.192 192 E C 1.414 177.936 176.600 -0.129 0.000 0.987 192 E CA 0.130 56.514 56.400 -0.026 0.000 0.841 192 E CB 0.578 30.279 29.700 0.000 0.000 0.783 192 E HN 0.258 nan 8.360 nan 0.000 0.481 193 I N 2.643 123.073 120.570 -0.233 0.000 2.607 193 I HA 0.083 4.254 4.170 0.001 0.000 0.305 193 I C -0.479 175.400 176.117 -0.398 0.000 0.995 193 I CA -0.829 60.193 61.300 -0.464 0.000 1.148 193 I CB 1.413 38.781 38.000 -1.055 0.000 1.323 193 I HN -0.106 nan 8.210 nan 0.000 0.461 194 D N 5.872 126.058 120.400 -0.358 0.000 2.312 194 D HA 0.074 4.714 4.640 0.001 0.000 0.248 194 D C 0.261 176.383 176.300 -0.296 0.000 1.086 194 D CA -0.484 53.362 54.000 -0.257 0.000 0.948 194 D CB 1.454 42.151 40.800 -0.171 0.000 1.162 194 D HN 0.484 nan 8.370 nan 0.000 0.446 195 Q N 0.240 119.923 119.800 -0.195 0.000 1.985 195 Q HA -0.177 4.163 4.340 0.001 0.000 0.207 195 Q C 1.777 177.703 176.000 -0.123 0.000 0.996 195 Q CA 1.399 57.113 55.803 -0.148 0.000 0.851 195 Q CB -0.307 28.399 28.738 -0.055 0.000 0.921 195 Q HN 0.449 nan 8.270 nan 0.000 0.418 196 K N 0.553 120.896 120.400 -0.095 0.000 2.000 196 K HA -0.122 4.198 4.320 0.001 0.000 0.218 196 K C 2.231 178.774 176.600 -0.095 0.000 1.053 196 K CA 1.649 57.891 56.287 -0.076 0.000 0.946 196 K CB -0.772 31.690 32.500 -0.065 0.000 0.723 196 K HN 0.118 nan 8.250 nan 0.000 0.446 197 S N 1.677 117.295 115.700 -0.137 0.000 2.369 197 S HA -0.220 4.250 4.470 0.001 0.000 0.225 197 S C 2.008 176.520 174.600 -0.147 0.000 1.043 197 S CA 1.705 59.813 58.200 -0.154 0.000 1.074 197 S CB -0.564 62.493 63.200 -0.239 0.000 0.962 197 S HN 0.397 nan 8.310 nan 0.000 0.433 198 L N 1.407 122.472 121.223 -0.264 0.000 1.978 198 L HA -0.326 4.014 4.340 0.001 0.000 0.218 198 L C 2.600 179.509 176.870 0.066 0.000 1.075 198 L CA 1.882 56.628 54.840 -0.157 0.000 0.767 198 L CB -0.557 41.339 42.059 -0.272 0.000 0.890 198 L HN 0.367 nan 8.230 nan 0.000 0.434 199 Q N -0.660 119.144 119.800 0.006 0.000 2.014 199 Q HA -0.328 4.012 4.340 0.001 0.000 0.207 199 Q C 2.161 178.167 176.000 0.010 0.000 0.993 199 Q CA 2.143 57.963 55.803 0.029 0.000 0.850 199 Q CB -0.333 28.409 28.738 0.005 0.000 0.916 199 Q HN 0.527 nan 8.270 nan 0.000 0.417 200 E N 0.668 120.859 120.200 -0.015 0.000 2.118 200 E HA -0.195 4.155 4.350 0.001 0.000 0.195 200 E C 1.700 178.304 176.600 0.007 0.000 0.992 200 E CA 1.550 57.934 56.400 -0.027 0.000 0.804 200 E CB -0.248 29.432 29.700 -0.034 0.000 0.741 200 E HN 0.364 nan 8.360 nan 0.000 0.458 201 A N -0.157 122.706 122.820 0.071 0.000 1.929 201 A HA -0.050 4.271 4.320 0.001 0.000 0.216 201 A C 2.491 180.142 177.584 0.111 0.000 1.176 201 A CA 1.258 53.377 52.037 0.137 0.000 0.628 201 A CB -0.578 18.621 19.000 0.330 0.000 0.816 201 A HN 0.195 nan 8.150 nan 0.000 0.444 202 V N -0.578 119.412 119.914 0.127 0.000 2.407 202 V HA -0.289 3.832 4.120 0.001 0.000 0.248 202 V C 2.552 178.659 176.094 0.023 0.000 1.055 202 V CA 2.358 64.709 62.300 0.085 0.000 1.049 202 V CB -0.581 31.314 31.823 0.119 0.000 0.662 202 V HN 0.642 nan 8.190 nan 0.000 0.455 203 M N -0.478 119.107 119.600 -0.025 0.000 2.067 203 M HA -0.129 4.351 4.480 0.001 0.000 0.260 203 M C 2.142 178.398 176.300 -0.074 0.000 1.069 203 M CA 1.795 57.032 55.300 -0.106 0.000 1.117 203 M CB -0.385 32.094 32.600 -0.203 0.000 1.334 203 M HN 0.208 nan 8.290 nan 0.000 0.407 204 E N -0.227 119.944 120.200 -0.048 0.000 2.051 204 E HA -0.189 4.162 4.350 0.001 0.000 0.192 204 E C 2.109 178.697 176.600 -0.020 0.000 0.991 204 E CA 1.338 57.717 56.400 -0.035 0.000 0.799 204 E CB -0.407 29.281 29.700 -0.020 0.000 0.748 204 E HN 0.465 nan 8.360 nan 0.000 0.449 205 E N -0.012 120.183 120.200 -0.009 0.000 2.122 205 E HA 0.067 4.417 4.350 0.001 0.000 0.190 205 E C 2.091 178.685 176.600 -0.011 0.000 0.977 205 E CA 0.551 56.942 56.400 -0.015 0.000 0.820 205 E CB 0.158 29.844 29.700 -0.025 0.000 0.770 205 E HN 0.264 nan 8.360 nan 0.000 0.462 206 I N -0.977 119.594 120.570 0.002 0.000 3.300 206 I HA 0.072 4.242 4.170 0.001 0.000 0.279 206 I C 1.877 178.023 176.117 0.049 0.000 1.172 206 I CA 0.244 61.559 61.300 0.024 0.000 1.431 206 I CB 0.069 38.091 38.000 0.036 0.000 1.240 206 I HN -0.032 nan 8.210 nan 0.000 0.453 207 I N 1.084 121.680 120.570 0.043 0.000 2.270 207 I HA -0.124 4.046 4.170 0.001 0.000 0.239 207 I C 2.453 178.593 176.117 0.038 0.000 1.080 207 I CA 1.030 62.371 61.300 0.068 0.000 1.383 207 I CB -0.237 37.809 38.000 0.077 0.000 1.097 207 I HN 0.036 nan 8.210 nan 0.000 0.420 208 K N 1.026 121.417 120.400 -0.015 0.000 2.074 208 K HA -0.164 4.156 4.320 0.001 0.000 0.209 208 K C -0.746 175.847 176.600 -0.012 0.000 1.048 208 K CA 1.862 58.133 56.287 -0.028 0.000 0.926 208 K CB -1.061 31.405 32.500 -0.057 0.000 0.713 208 K HN 0.261 nan 8.250 nan 0.000 0.444 209 P HA -0.063 nan 4.420 nan 0.000 0.229 209 P C 0.689 178.002 177.300 0.021 0.000 1.160 209 P CA 0.890 63.990 63.100 -0.000 0.000 0.777 209 P CB 0.252 31.951 31.700 -0.002 0.000 0.814 210 I N -1.886 118.712 120.570 0.048 0.000 3.172 210 I HA 0.072 4.243 4.170 0.001 0.000 0.278 210 I C 0.620 176.793 176.117 0.093 0.000 1.174 210 I CA 0.214 61.573 61.300 0.099 0.000 1.445 210 I CB -0.347 37.738 38.000 0.142 0.000 1.175 210 I HN -0.098 nan 8.210 nan 0.000 0.447 211 L N 2.824 124.071 121.223 0.040 0.000 2.305 211 L HA 0.302 4.642 4.340 0.001 0.000 0.281 211 L C -2.078 174.705 176.870 -0.146 0.000 1.085 211 L CA -1.846 52.963 54.840 -0.053 0.000 0.813 211 L CB -0.349 41.720 42.059 0.017 0.000 1.157 211 L HN -0.116 nan 8.230 nan 0.000 0.436 212 P HA 0.033 nan 4.420 nan 0.000 0.262 212 P C 0.285 177.395 177.300 -0.316 0.000 1.199 212 P CA 0.043 62.862 63.100 -0.468 0.000 0.763 212 P CB 0.628 31.677 31.700 -1.084 0.000 0.790 213 A N 4.236 126.933 122.820 -0.206 0.000 2.084 213 A HA -0.250 4.071 4.320 0.001 0.000 0.221 213 A C 1.798 179.318 177.584 -0.107 0.000 1.161 213 A CA 1.698 53.666 52.037 -0.115 0.000 0.653 213 A CB -0.779 18.168 19.000 -0.088 0.000 0.802 213 A HN 0.561 nan 8.150 nan 0.000 0.457 214 E N -0.959 119.118 120.200 -0.205 0.000 2.047 214 E HA -0.189 4.162 4.350 0.001 0.000 0.191 214 E C 1.514 178.143 176.600 0.048 0.000 0.987 214 E CA 1.329 57.654 56.400 -0.125 0.000 0.799 214 E CB -0.247 29.320 29.700 -0.222 0.000 0.752 214 E HN 0.857 nan 8.360 nan 0.000 0.449 215 W N 0.871 122.121 121.300 -0.084 0.000 2.825 215 W HA 0.155 4.815 4.660 0.000 0.000 0.243 215 W C 0.016 176.461 176.519 -0.123 0.000 1.293 215 W CA 0.107 57.380 57.345 -0.121 0.000 1.403 215 W CB -0.626 28.722 29.460 -0.187 0.000 1.134 215 W HN 0.013 nan 8.180 nan 0.000 0.666 216 L N 1.674 122.963 121.223 0.110 0.000 2.264 216 L HA 0.359 4.699 4.340 0.001 0.000 0.289 216 L C 0.866 177.776 176.870 0.066 0.000 1.044 216 L CA 0.024 54.913 54.840 0.083 0.000 0.807 216 L CB 1.009 43.138 42.059 0.117 0.000 1.192 216 L HN -0.252 nan 8.230 nan 0.000 0.425 217 T N -1.806 112.777 114.554 0.049 0.000 2.831 217 T HA 0.220 4.570 4.350 0.001 0.000 0.287 217 T C 0.784 175.509 174.700 0.042 0.000 1.070 217 T CA -0.587 61.534 62.100 0.036 0.000 1.010 217 T CB 1.691 70.569 68.868 0.017 0.000 1.264 217 T HN 0.265 nan 8.240 nan 0.000 0.532 218 S N -0.283 115.436 115.700 0.031 0.000 2.500 218 S HA 0.055 4.526 4.470 0.001 0.000 0.239 218 S C 2.045 176.652 174.600 0.012 0.000 0.989 218 S CA 0.965 59.183 58.200 0.031 0.000 0.951 218 S CB -0.910 62.300 63.200 0.018 0.000 0.759 218 S HN 0.808 nan 8.310 nan 0.000 0.523 219 A N 0.822 123.637 122.820 -0.008 0.000 1.874 219 A HA 0.104 4.424 4.320 0.001 0.000 0.214 219 A C 1.299 178.835 177.584 -0.079 0.000 1.189 219 A CA 0.622 52.639 52.037 -0.034 0.000 0.615 219 A CB -0.965 18.015 19.000 -0.034 0.000 0.830 219 A HN 0.408 nan 8.150 nan 0.000 0.443 220 T N 2.397 116.881 114.554 -0.117 0.000 2.872 220 T HA 0.145 4.496 4.350 0.001 0.000 0.292 220 T C -0.076 174.390 174.700 -0.391 0.000 1.036 220 T CA 0.782 62.709 62.100 -0.287 0.000 1.136 220 T CB -0.113 68.532 68.868 -0.372 0.000 1.052 220 T HN 0.494 nan 8.240 nan 0.000 0.512 221 K N 2.351 122.449 120.400 -0.504 0.000 2.292 221 K HA 0.541 4.862 4.320 0.001 0.000 0.257 221 K C -1.211 174.893 176.600 -0.826 0.000 0.940 221 K CA -0.684 55.287 56.287 -0.528 0.000 0.811 221 K CB 1.420 33.702 32.500 -0.363 0.000 1.120 221 K HN 0.349 nan 8.250 nan 0.000 0.428 222 F N 2.195 121.865 119.950 -0.465 0.000 2.427 222 F HA 0.392 4.919 4.527 0.000 0.000 0.346 222 F C -0.483 175.021 175.800 -0.493 0.000 1.120 222 F CA -0.930 56.872 58.000 -0.328 0.000 1.033 222 F CB 0.894 39.809 39.000 -0.142 0.000 1.126 222 F HN 0.374 nan 8.300 nan 0.000 0.462 223 F N 4.693 124.745 119.950 0.171 0.000 2.325 223 F HA 0.486 5.014 4.527 0.001 0.000 0.369 223 F C -0.165 175.722 175.800 0.145 0.000 1.095 223 F CA -0.686 57.388 58.000 0.123 0.000 1.082 223 F CB 0.736 39.778 39.000 0.070 0.000 1.289 223 F HN 0.205 nan 8.300 nan 0.000 0.462 224 I N 3.805 124.528 120.570 0.255 0.000 2.359 224 I HA 0.235 4.405 4.170 0.001 0.000 0.284 224 I C -0.379 175.863 176.117 0.209 0.000 1.018 224 I CA -0.841 60.590 61.300 0.218 0.000 1.173 224 I CB 1.064 39.159 38.000 0.159 0.000 1.326 224 I HN 0.543 nan 8.210 nan 0.000 0.462 225 N N 5.243 124.089 118.700 0.242 0.000 2.714 225 N HA -0.159 4.581 4.740 0.001 0.000 0.253 225 N C -1.923 173.700 175.510 0.189 0.000 1.024 225 N CA 0.224 53.427 53.050 0.255 0.000 0.726 225 N CB -1.058 37.609 38.487 0.300 0.000 0.908 225 N HN 0.430 nan 8.380 nan 0.000 0.542 226 P HA -0.266 nan 4.420 nan 0.000 0.218 226 P C 1.640 178.999 177.300 0.099 0.000 1.154 226 P CA 2.277 65.462 63.100 0.143 0.000 0.872 226 P CB -0.136 31.649 31.700 0.142 0.000 0.790 227 T N -4.227 110.371 114.554 0.073 0.000 2.996 227 T HA -0.008 4.342 4.350 0.001 0.000 0.271 227 T C 1.615 176.361 174.700 0.076 0.000 1.126 227 T CA 1.476 63.607 62.100 0.052 0.000 1.103 227 T CB -1.283 67.597 68.868 0.019 0.000 0.870 227 T HN 0.337 nan 8.240 nan 0.000 0.528 228 G N 0.934 109.797 108.800 0.105 0.000 2.195 228 G HA2 -0.268 3.693 3.960 0.001 0.000 0.246 228 G HA3 -0.268 3.693 3.960 0.001 0.000 0.246 228 G C 0.141 175.126 174.900 0.142 0.000 0.984 228 G CA 0.212 45.375 45.100 0.104 0.000 0.633 228 G HN 0.971 nan 8.290 nan 0.000 0.525 229 R N -1.311 119.301 120.500 0.186 0.000 2.572 229 R HA 0.558 4.898 4.340 0.001 0.000 0.273 229 R C -1.962 174.524 176.300 0.310 0.000 1.168 229 R CA -0.877 55.382 56.100 0.265 0.000 1.021 229 R CB 0.458 30.861 30.300 0.172 0.000 1.249 229 R HN 0.414 nan 8.270 nan 0.000 0.423 230 F N 6.399 126.449 119.950 0.166 0.000 2.769 230 F HA 0.349 4.876 4.527 0.000 0.000 0.358 230 F C -0.894 174.697 175.800 -0.349 0.000 1.285 230 F CA -0.869 57.134 58.000 0.004 0.000 1.199 230 F CB 1.069 40.142 39.000 0.122 0.000 1.558 230 F HN 0.344 nan 8.300 nan 0.000 0.583 231 V N 3.363 123.238 119.914 -0.065 0.000 3.263 231 V HA 0.196 4.316 4.120 0.001 0.000 0.248 231 V C 0.960 177.039 176.094 -0.026 0.000 1.145 231 V CA 0.732 62.867 62.300 -0.275 0.000 1.107 231 V CB 0.285 32.024 31.823 -0.139 0.000 0.797 231 V HN 0.326 nan 8.190 nan 0.000 0.467 232 I N 0.909 121.559 120.570 0.134 0.000 2.315 232 I HA 0.637 4.808 4.170 0.001 0.000 0.291 232 I C 0.627 176.928 176.117 0.306 0.000 1.006 232 I CA 0.255 61.650 61.300 0.158 0.000 1.265 232 I CB 1.153 39.218 38.000 0.109 0.000 1.387 232 I HN 0.225 nan 8.210 nan 0.000 0.475 233 G N 3.080 112.039 108.800 0.265 0.000 2.846 233 G HA2 0.693 4.653 3.960 0.001 0.000 0.299 233 G HA3 0.693 4.653 3.960 0.001 0.000 0.299 233 G C -0.281 174.717 174.900 0.163 0.000 1.242 233 G CA -0.271 45.043 45.100 0.358 0.000 0.800 233 G HN 0.948 nan 8.290 nan 0.000 0.538 234 G N -0.443 108.437 108.800 0.134 0.000 2.749 234 G HA2 -0.061 3.899 3.960 0.001 0.000 0.242 234 G HA3 -0.061 3.899 3.960 0.001 0.000 0.242 234 G C -1.215 173.566 174.900 -0.199 0.000 1.364 234 G CA 0.284 45.302 45.100 -0.137 0.000 0.888 234 G HN 0.683 nan 8.290 nan 0.000 0.566 235 P HA -0.157 nan 4.420 nan 0.000 0.219 235 P C 1.992 179.254 177.300 -0.063 0.000 1.144 235 P CA 2.120 65.092 63.100 -0.214 0.000 0.806 235 P CB -0.040 31.504 31.700 -0.260 0.000 0.771 236 M N -1.247 118.344 119.600 -0.015 0.000 2.200 236 M HA -0.002 4.479 4.480 0.001 0.000 0.265 236 M C 1.832 178.138 176.300 0.009 0.000 1.066 236 M CA 2.308 57.623 55.300 0.025 0.000 1.127 236 M CB -0.582 32.048 32.600 0.050 0.000 1.379 236 M HN -0.095 nan 8.290 nan 0.000 0.420 237 G N -0.753 108.051 108.800 0.007 0.000 2.744 237 G HA2 -0.005 3.955 3.960 0.001 0.000 0.211 237 G HA3 -0.005 3.955 3.960 0.001 0.000 0.211 237 G C -0.693 174.180 174.900 -0.045 0.000 1.146 237 G CA 0.141 45.241 45.100 -0.000 0.000 0.787 237 G HN 0.477 nan 8.290 nan 0.000 0.534 238 D N -1.488 118.864 120.400 -0.079 0.000 2.937 238 D HA 0.189 4.829 4.640 0.001 0.000 0.215 238 D C -0.846 175.355 176.300 -0.166 0.000 1.274 238 D CA -0.635 53.294 54.000 -0.119 0.000 0.869 238 D CB 1.137 41.849 40.800 -0.147 0.000 1.675 238 D HN -0.025 nan 8.370 nan 0.000 0.538 239 C N 3.450 122.655 119.300 -0.159 0.000 2.648 239 C HA 0.706 5.167 4.460 0.001 0.000 0.415 239 C C 1.014 175.841 174.990 -0.272 0.000 1.366 239 C CA 0.149 59.026 59.018 -0.235 0.000 1.756 239 C CB -1.340 26.253 27.740 -0.243 0.000 2.549 239 C HN 0.547 nan 8.230 nan 0.000 0.597 240 G N 6.185 114.792 108.800 -0.321 0.000 2.356 240 G HA2 0.611 4.571 3.960 0.001 0.000 0.322 240 G HA3 0.611 4.571 3.960 0.001 0.000 0.322 240 G C -1.269 173.467 174.900 -0.273 0.000 1.125 240 G CA -0.280 44.670 45.100 -0.251 0.000 0.885 240 G HN 0.627 nan 8.290 nan 0.000 0.467 241 L N 0.729 121.861 121.223 -0.151 0.000 2.393 241 L HA 0.591 4.931 4.340 0.001 0.000 0.260 241 L C 0.487 177.341 176.870 -0.027 0.000 1.002 241 L CA -0.577 54.205 54.840 -0.097 0.000 0.818 241 L CB 2.231 44.243 42.059 -0.078 0.000 1.369 241 L HN 0.506 nan 8.230 nan 0.000 0.412 242 T N 1.574 116.130 114.554 0.004 0.000 2.919 242 T HA 0.462 4.812 4.350 0.001 0.000 0.302 242 T C 0.677 175.372 174.700 -0.008 0.000 1.031 242 T CA 0.692 62.797 62.100 0.009 0.000 1.127 242 T CB 0.542 69.423 68.868 0.022 0.000 0.952 242 T HN 1.054 nan 8.240 nan 0.000 0.540 243 G N 2.606 111.394 108.800 -0.019 0.000 2.246 243 G HA2 -0.243 3.717 3.960 0.001 0.000 0.273 243 G HA3 -0.243 3.717 3.960 0.001 0.000 0.273 243 G C 0.747 175.601 174.900 -0.078 0.000 1.055 243 G CA -0.287 44.777 45.100 -0.060 0.000 0.851 243 G HN 0.624 nan 8.290 nan 0.000 0.500 244 R N -1.081 119.384 120.500 -0.058 0.000 2.508 244 R HA 0.203 4.544 4.340 0.001 0.000 0.300 244 R C 1.050 177.303 176.300 -0.077 0.000 0.970 244 R CA -0.055 56.007 56.100 -0.063 0.000 1.102 244 R CB 0.552 30.833 30.300 -0.032 0.000 1.246 244 R HN 0.204 nan 8.270 nan 0.000 0.539 245 K N 0.798 121.147 120.400 -0.086 0.000 2.618 245 K HA 0.339 4.660 4.320 0.001 0.000 0.207 245 K C 1.288 177.823 176.600 -0.109 0.000 1.058 245 K CA -0.161 56.073 56.287 -0.089 0.000 1.086 245 K CB -0.104 32.356 32.500 -0.067 0.000 0.827 245 K HN -0.030 nan 8.250 nan 0.000 0.481 246 I N 0.571 121.029 120.570 -0.187 0.000 2.103 246 I HA -0.419 3.751 4.170 0.001 0.000 0.241 246 I C 1.321 177.340 176.117 -0.163 0.000 1.036 246 I CA 1.418 62.538 61.300 -0.300 0.000 1.300 246 I CB -0.038 37.662 38.000 -0.500 0.000 1.010 246 I HN 0.264 nan 8.210 nan 0.000 0.406 247 I N 0.100 120.604 120.570 -0.110 0.000 2.233 247 I HA -0.183 3.987 4.170 0.001 0.000 0.243 247 I C 2.682 178.845 176.117 0.076 0.000 1.093 247 I CA 1.639 62.959 61.300 0.034 0.000 1.380 247 I CB -1.402 36.602 38.000 0.006 0.000 1.067 247 I HN 0.269 nan 8.210 nan 0.000 0.413 248 V N -0.129 119.807 119.914 0.037 0.000 2.759 248 V HA -0.184 3.937 4.120 0.001 0.000 0.256 248 V C 1.913 178.128 176.094 0.202 0.000 1.080 248 V CA 1.881 64.225 62.300 0.073 0.000 1.101 248 V CB -0.608 31.236 31.823 0.035 0.000 0.698 248 V HN 0.213 nan 8.190 nan 0.000 0.477 249 D N 0.910 121.397 120.400 0.145 0.000 2.219 249 D HA -0.049 4.591 4.640 0.001 0.000 0.205 249 D C 2.073 178.467 176.300 0.157 0.000 0.970 249 D CA 1.892 56.029 54.000 0.228 0.000 0.851 249 D CB 0.153 40.990 40.800 0.061 0.000 0.943 249 D HN 0.830 nan 8.370 nan 0.000 0.488 250 T N -2.392 112.211 114.554 0.081 0.000 3.610 250 T HA 0.035 4.385 4.350 0.001 0.000 0.209 250 T C 1.137 175.763 174.700 -0.124 0.000 0.889 250 T CA -0.034 62.038 62.100 -0.047 0.000 1.469 250 T CB -0.335 68.589 68.868 0.092 0.000 1.557 250 T HN -0.013 nan 8.240 nan 0.000 0.431 251 Y N 0.931 121.456 120.300 0.375 0.000 2.707 251 Y HA 0.588 5.138 4.550 0.001 0.000 0.249 251 Y C 1.682 177.699 175.900 0.194 0.000 1.166 251 Y CA -0.621 57.654 58.100 0.292 0.000 1.184 251 Y CB 0.469 39.062 38.460 0.220 0.000 1.240 251 Y HN 0.747 nan 8.280 nan 0.000 0.547 252 G N 0.343 109.301 108.800 0.264 0.000 2.175 252 G HA2 -0.137 3.823 3.960 0.001 0.000 0.265 252 G HA3 -0.137 3.823 3.960 0.001 0.000 0.265 252 G C 1.262 176.313 174.900 0.251 0.000 0.979 252 G CA 0.594 45.820 45.100 0.211 0.000 0.663 252 G HN 1.297 nan 8.290 nan 0.000 0.533 253 G N -1.853 107.100 108.800 0.254 0.000 2.176 253 G HA2 -0.137 3.823 3.960 0.001 0.000 0.232 253 G HA3 -0.137 3.823 3.960 0.001 0.000 0.232 253 G C 1.039 176.157 174.900 0.362 0.000 0.986 253 G CA 1.367 46.602 45.100 0.225 0.000 0.643 253 G HN 1.372 nan 8.290 nan 0.000 0.522 254 M N 1.264 121.056 119.600 0.320 0.000 2.099 254 M HA 0.598 5.078 4.480 0.001 0.000 0.262 254 M C 1.810 177.878 176.300 -0.386 0.000 1.067 254 M CA 2.522 57.740 55.300 -0.137 0.000 1.124 254 M CB -0.468 31.925 32.600 -0.345 0.000 1.353 254 M HN 0.967 nan 8.290 nan 0.000 0.410 255 A N -0.530 122.001 122.820 -0.482 0.000 2.378 255 A HA 0.657 4.977 4.320 0.001 0.000 0.293 255 A C 0.017 177.393 177.584 -0.347 0.000 1.250 255 A CA -0.650 50.938 52.037 -0.748 0.000 0.915 255 A CB 0.378 18.671 19.000 -1.179 0.000 1.402 255 A HN 0.404 nan 8.150 nan 0.000 0.502 256 R N -1.636 118.577 120.500 -0.478 0.000 2.608 256 R HA 0.621 4.961 4.340 0.001 0.000 0.255 256 R C -0.862 175.383 176.300 -0.091 0.000 1.086 256 R CA -0.150 55.648 56.100 -0.504 0.000 1.125 256 R CB 0.845 30.334 30.300 -1.351 0.000 1.193 256 R HN 0.886 nan 8.270 nan 0.000 0.553 257 H N -1.889 117.235 119.070 0.090 0.000 3.038 257 H HA 0.292 4.848 4.556 0.000 0.000 0.362 257 H C 0.152 175.731 175.328 0.419 0.000 1.167 257 H CA -0.310 55.952 56.048 0.357 0.000 1.197 257 H CB 2.025 31.883 29.762 0.160 0.000 1.840 257 H HN 0.695 nan 8.280 nan 0.000 0.540 258 G N 0.937 110.097 108.800 0.600 0.000 2.744 258 G HA2 0.341 4.301 3.960 0.001 0.000 0.211 258 G HA3 0.341 4.301 3.960 0.001 0.000 0.211 258 G C 0.959 176.019 174.900 0.267 0.000 1.146 258 G CA 0.344 45.645 45.100 0.335 0.000 0.787 258 G HN 1.129 nan 8.290 nan 0.000 0.534 259 G N -1.410 107.617 108.800 0.378 0.000 2.175 259 G HA2 0.094 4.054 3.960 0.001 0.000 0.182 259 G HA3 0.094 4.054 3.960 0.001 0.000 0.182 259 G C 0.502 175.424 174.900 0.038 0.000 1.003 259 G CA 0.072 45.216 45.100 0.073 0.000 0.666 259 G HN 1.009 nan 8.290 nan 0.000 0.506 260 G N 0.211 109.089 108.800 0.130 0.000 2.322 260 G HA2 0.807 4.767 3.960 0.001 0.000 0.309 260 G HA3 0.807 4.767 3.960 0.001 0.000 0.309 260 G C 0.358 175.219 174.900 -0.066 0.000 1.121 260 G CA 0.787 45.909 45.100 0.036 0.000 0.886 260 G HN 1.318 nan 8.290 nan 0.000 0.447 261 A N 1.669 124.410 122.820 -0.131 0.000 2.259 261 A HA 0.776 5.096 4.320 0.001 0.000 0.278 261 A C 0.252 177.760 177.584 -0.127 0.000 1.107 261 A CA -0.352 51.533 52.037 -0.253 0.000 0.828 261 A CB 0.574 19.490 19.000 -0.139 0.000 1.111 261 A HN 0.536 nan 8.150 nan 0.000 0.498 262 F N -0.119 119.727 119.950 -0.174 0.000 2.479 262 F HA 0.151 4.678 4.527 0.000 0.000 0.280 262 F C 1.609 177.332 175.800 -0.129 0.000 0.982 262 F CA 0.019 57.874 58.000 -0.242 0.000 1.276 262 F CB -1.243 37.499 39.000 -0.429 0.000 1.137 262 F HN 0.356 nan 8.300 nan 0.000 0.660 263 S N 0.236 116.056 115.700 0.200 0.000 2.558 263 S HA 0.345 4.815 4.470 0.001 0.000 0.291 263 S C 1.319 175.939 174.600 0.034 0.000 1.306 263 S CA 0.774 59.049 58.200 0.124 0.000 1.056 263 S CB 0.081 63.365 63.200 0.140 0.000 0.836 263 S HN 0.806 nan 8.310 nan 0.000 0.504 264 G N 1.967 110.772 108.800 0.008 0.000 2.195 264 G HA2 -0.224 3.737 3.960 0.001 0.000 0.246 264 G HA3 -0.224 3.737 3.960 0.001 0.000 0.246 264 G C -0.281 174.583 174.900 -0.060 0.000 0.984 264 G CA 0.082 45.173 45.100 -0.014 0.000 0.633 264 G HN 0.690 nan 8.290 nan 0.000 0.525 265 K N 1.280 121.611 120.400 -0.114 0.000 2.259 265 K HA 0.558 4.878 4.320 0.001 0.000 0.252 265 K C -0.460 175.986 176.600 -0.257 0.000 0.936 265 K CA -0.485 55.708 56.287 -0.158 0.000 0.810 265 K CB 1.961 34.371 32.500 -0.151 0.000 1.143 265 K HN 0.348 nan 8.250 nan 0.000 0.427 266 D N 1.200 121.477 120.400 -0.206 0.000 2.371 266 D HA 0.055 4.695 4.640 0.001 0.000 0.242 266 D C -1.790 174.341 176.300 -0.281 0.000 1.218 266 D CA -1.434 52.431 54.000 -0.224 0.000 0.945 266 D CB 0.432 41.157 40.800 -0.125 0.000 1.137 266 D HN 0.146 nan 8.370 nan 0.000 0.464 267 P HA -0.164 nan 4.420 nan 0.000 0.221 267 P C 1.205 178.337 177.300 -0.280 0.000 1.145 267 P CA 1.379 64.314 63.100 -0.274 0.000 0.795 267 P CB -0.159 31.450 31.700 -0.152 0.000 0.775 268 S N -1.666 113.892 115.700 -0.238 0.000 2.584 268 S HA -0.074 4.396 4.470 0.001 0.000 0.240 268 S C 0.798 175.281 174.600 -0.196 0.000 0.975 268 S CA 0.577 58.643 58.200 -0.223 0.000 0.949 268 S CB -0.896 62.246 63.200 -0.096 0.000 0.761 268 S HN 0.012 nan 8.310 nan 0.000 0.536 269 K N 2.188 122.453 120.400 -0.225 0.000 2.266 269 K HA 0.338 4.658 4.320 0.001 0.000 0.274 269 K C 1.059 177.488 176.600 -0.285 0.000 1.090 269 K CA -0.061 56.095 56.287 -0.219 0.000 0.925 269 K CB 1.243 33.626 32.500 -0.194 0.000 1.225 269 K HN 0.144 nan 8.250 nan 0.000 0.458 270 V N -0.391 119.329 119.914 -0.322 0.000 2.527 270 V HA -0.307 3.814 4.120 0.001 0.000 0.255 270 V C 1.286 177.207 176.094 -0.289 0.000 1.081 270 V CA 1.636 63.684 62.300 -0.419 0.000 1.092 270 V CB -0.344 31.061 31.823 -0.697 0.000 0.673 270 V HN 0.588 nan 8.190 nan 0.000 0.470 271 D N 0.501 120.784 120.400 -0.196 0.000 2.158 271 D HA -0.191 4.449 4.640 0.001 0.000 0.197 271 D C 2.316 178.559 176.300 -0.095 0.000 0.995 271 D CA 2.165 56.116 54.000 -0.083 0.000 0.846 271 D CB -0.105 40.670 40.800 -0.043 0.000 0.941 271 D HN 0.617 nan 8.370 nan 0.000 0.456 272 R N 0.142 120.436 120.500 -0.343 0.000 2.123 272 R HA -0.021 4.319 4.340 0.001 0.000 0.209 272 R C 2.299 177.865 176.300 -1.223 0.000 1.078 272 R CA 1.161 56.743 56.100 -0.863 0.000 1.028 272 R CB 0.086 29.893 30.300 -0.821 0.000 0.939 272 R HN 0.130 nan 8.270 nan 0.000 0.463 273 S N 0.305 115.574 115.700 -0.719 0.000 2.371 273 S HA 0.020 4.490 4.470 0.001 0.000 0.224 273 S C 2.132 176.543 174.600 -0.314 0.000 1.029 273 S CA 0.713 58.611 58.200 -0.505 0.000 0.978 273 S CB -0.095 62.897 63.200 -0.347 0.000 0.833 273 S HN 0.399 nan 8.310 nan 0.000 0.466 274 A N 1.686 124.349 122.820 -0.261 0.000 2.014 274 A HA 0.517 4.838 4.320 0.001 0.000 0.218 274 A C 2.380 179.947 177.584 -0.027 0.000 1.163 274 A CA 1.213 53.209 52.037 -0.067 0.000 0.652 274 A CB -1.139 17.870 19.000 0.015 0.000 0.808 274 A HN 0.730 nan 8.150 nan 0.000 0.449 275 A N -0.664 122.083 122.820 -0.121 0.000 1.855 275 A HA -0.009 4.311 4.320 0.001 0.000 0.215 275 A C 2.061 179.690 177.584 0.075 0.000 1.191 275 A CA 1.447 53.492 52.037 0.012 0.000 0.613 275 A CB -0.853 18.166 19.000 0.032 0.000 0.829 275 A HN 0.474 nan 8.150 nan 0.000 0.442 276 Y N -0.034 120.087 120.300 -0.299 0.000 2.081 276 Y HA -0.183 4.367 4.550 0.000 0.000 0.280 276 Y C 3.061 178.898 175.900 -0.105 0.000 1.163 276 Y CA 0.468 58.319 58.100 -0.415 0.000 1.135 276 Y CB -1.447 36.477 38.460 -0.892 0.000 0.970 276 Y HN 0.342 nan 8.280 nan 0.000 0.498 277 A N -0.025 122.849 122.820 0.091 0.000 1.978 277 A HA -0.125 4.196 4.320 0.001 0.000 0.220 277 A C 2.507 180.154 177.584 0.105 0.000 1.170 277 A CA 1.960 54.064 52.037 0.112 0.000 0.636 277 A CB -1.049 17.993 19.000 0.071 0.000 0.810 277 A HN 0.407 nan 8.150 nan 0.000 0.448 278 A N 0.131 122.995 122.820 0.074 0.000 1.929 278 A HA -0.054 4.266 4.320 0.001 0.000 0.216 278 A C 2.149 179.748 177.584 0.026 0.000 1.176 278 A CA 1.667 53.727 52.037 0.038 0.000 0.628 278 A CB -0.387 18.659 19.000 0.077 0.000 0.816 278 A HN 0.615 nan 8.150 nan 0.000 0.444 279 R N -1.809 118.712 120.500 0.035 0.000 2.115 279 R HA -0.161 4.180 4.340 0.001 0.000 0.230 279 R C 1.917 178.249 176.300 0.052 0.000 1.111 279 R CA 1.823 57.888 56.100 -0.059 0.000 0.976 279 R CB -0.805 29.225 30.300 -0.451 0.000 0.870 279 R HN 0.481 nan 8.270 nan 0.000 0.445 280 Y N 0.892 121.193 120.300 0.002 0.000 2.097 280 Y HA -0.229 4.322 4.550 0.001 0.000 0.282 280 Y C 2.155 177.974 175.900 -0.135 0.000 1.152 280 Y CA 2.072 60.180 58.100 0.013 0.000 1.136 280 Y CB -0.497 38.007 38.460 0.073 0.000 0.975 280 Y HN 0.034 nan 8.280 nan 0.000 0.498 281 V N -0.043 119.644 119.914 -0.378 0.000 2.453 281 V HA -0.041 4.079 4.120 0.001 0.000 0.247 281 V C 2.235 178.137 176.094 -0.321 0.000 1.048 281 V CA 1.767 63.645 62.300 -0.703 0.000 1.049 281 V CB -1.368 29.800 31.823 -1.092 0.000 0.672 281 V HN 0.431 nan 8.190 nan 0.000 0.457 282 A N 0.315 123.012 122.820 -0.205 0.000 1.865 282 A HA -0.228 4.092 4.320 0.001 0.000 0.217 282 A C 2.421 179.913 177.584 -0.153 0.000 1.191 282 A CA 2.383 54.330 52.037 -0.150 0.000 0.623 282 A CB -0.824 18.103 19.000 -0.121 0.000 0.826 282 A HN 0.607 nan 8.150 nan 0.000 0.444 283 K N -0.576 119.745 120.400 -0.131 0.000 2.009 283 K HA -0.171 4.149 4.320 0.001 0.000 0.210 283 K C 1.877 178.404 176.600 -0.122 0.000 1.049 283 K CA 1.487 57.711 56.287 -0.105 0.000 0.929 283 K CB -0.288 32.186 32.500 -0.043 0.000 0.714 283 K HN 0.463 nan 8.250 nan 0.000 0.440 284 N N 0.873 119.467 118.700 -0.176 0.000 2.272 284 N HA -0.154 4.586 4.740 0.001 0.000 0.185 284 N C 1.858 177.301 175.510 -0.113 0.000 1.014 284 N CA 1.051 53.999 53.050 -0.170 0.000 0.870 284 N CB -0.071 38.260 38.487 -0.260 0.000 0.975 284 N HN 0.261 nan 8.380 nan 0.000 0.433 285 I N 0.055 120.561 120.570 -0.105 0.000 2.233 285 I HA -0.182 3.988 4.170 0.001 0.000 0.243 285 I C 2.163 178.231 176.117 -0.081 0.000 1.093 285 I CA 0.560 61.812 61.300 -0.080 0.000 1.380 285 I CB -0.074 37.883 38.000 -0.072 0.000 1.067 285 I HN -0.121 nan 8.210 nan 0.000 0.413 286 V N 0.946 120.806 119.914 -0.091 0.000 2.358 286 V HA -0.272 3.848 4.120 0.001 0.000 0.246 286 V C 2.693 178.747 176.094 -0.067 0.000 1.047 286 V CA 1.951 64.203 62.300 -0.081 0.000 1.035 286 V CB -0.899 30.863 31.823 -0.101 0.000 0.658 286 V HN 0.479 nan 8.190 nan 0.000 0.452 287 A N 0.125 122.903 122.820 -0.070 0.000 1.908 287 A HA -0.145 4.175 4.320 0.001 0.000 0.218 287 A C 2.314 179.863 177.584 -0.058 0.000 1.181 287 A CA 1.993 53.996 52.037 -0.057 0.000 0.627 287 A CB -0.769 18.196 19.000 -0.058 0.000 0.818 287 A HN 0.610 nan 8.150 nan 0.000 0.445 288 A N -1.629 121.147 122.820 -0.073 0.000 2.216 288 A HA 0.338 4.658 4.320 0.001 0.000 0.214 288 A C 1.963 179.510 177.584 -0.060 0.000 1.160 288 A CA 1.388 53.379 52.037 -0.078 0.000 0.725 288 A CB -1.225 17.710 19.000 -0.108 0.000 0.784 288 A HN 1.985 nan 8.150 nan 0.000 0.472 289 G N -1.294 107.475 108.800 -0.052 0.000 2.168 289 G HA2 -0.291 3.670 3.960 0.001 0.000 0.257 289 G HA3 -0.291 3.670 3.960 0.001 0.000 0.257 289 G C 0.653 175.531 174.900 -0.037 0.000 0.997 289 G CA 0.592 45.669 45.100 -0.040 0.000 0.708 289 G HN 0.538 nan 8.290 nan 0.000 0.520 290 L N -0.467 120.729 121.223 -0.045 0.000 2.552 290 L HA 0.527 4.867 4.340 0.001 0.000 0.227 290 L C 1.386 178.238 176.870 -0.030 0.000 1.146 290 L CA 1.013 55.831 54.840 -0.038 0.000 0.858 290 L CB -0.129 41.903 42.059 -0.045 0.000 0.969 290 L HN 0.767 nan 8.230 nan 0.000 0.451 291 A N -1.574 121.227 122.820 -0.032 0.000 2.590 291 A HA 0.315 4.636 4.320 0.001 0.000 0.294 291 A C -0.590 176.978 177.584 -0.025 0.000 1.046 291 A CA -0.640 51.385 52.037 -0.020 0.000 0.684 291 A CB 0.648 19.637 19.000 -0.018 0.000 1.279 291 A HN -0.065 nan 8.150 nan 0.000 0.415 292 D N 0.209 120.603 120.400 -0.009 0.000 2.234 292 D HA 0.072 4.713 4.640 0.001 0.000 0.205 292 D C 0.563 176.830 176.300 -0.055 0.000 0.962 292 D CA 1.595 55.581 54.000 -0.025 0.000 0.855 292 D CB 0.131 40.925 40.800 -0.010 0.000 0.951 292 D HN 0.664 nan 8.370 nan 0.000 0.500 293 R N -0.461 120.026 120.500 -0.021 0.000 2.563 293 R HA 0.520 4.860 4.340 0.001 0.000 0.262 293 R C -1.206 175.166 176.300 0.121 0.000 1.128 293 R CA -0.929 55.125 56.100 -0.077 0.000 0.969 293 R CB 0.402 30.616 30.300 -0.143 0.000 1.251 293 R HN 0.064 nan 8.270 nan 0.000 0.442 294 C N -0.172 119.113 119.300 -0.026 0.000 2.880 294 C HA 0.688 5.148 4.460 0.001 0.000 0.320 294 C C -0.703 174.319 174.990 0.052 0.000 1.176 294 C CA -0.654 58.393 59.018 0.048 0.000 1.390 294 C CB 1.939 29.644 27.740 -0.059 0.000 1.846 294 C HN 1.050 nan 8.230 nan 0.000 0.478 295 E N 2.317 122.582 120.200 0.108 0.000 2.151 295 E HA 0.623 4.974 4.350 0.001 0.000 0.275 295 E C -0.744 175.914 176.600 0.098 0.000 0.936 295 E CA -0.544 55.989 56.400 0.222 0.000 0.777 295 E CB 1.193 31.039 29.700 0.245 0.000 1.108 295 E HN 0.658 nan 8.360 nan 0.000 0.401 296 I N 2.836 123.490 120.570 0.139 0.000 2.607 296 I HA 0.300 4.470 4.170 0.001 0.000 0.305 296 I C -0.362 175.850 176.117 0.157 0.000 0.995 296 I CA -0.394 60.959 61.300 0.088 0.000 1.148 296 I CB 1.845 39.852 38.000 0.010 0.000 1.323 296 I HN 0.605 nan 8.210 nan 0.000 0.461 297 Q N 4.688 124.499 119.800 0.019 0.000 2.263 297 Q HA 0.552 4.893 4.340 0.001 0.000 0.262 297 Q C -1.880 174.005 176.000 -0.192 0.000 0.984 297 Q CA -0.483 55.208 55.803 -0.187 0.000 0.813 297 Q CB 2.695 31.245 28.738 -0.313 0.000 1.299 297 Q HN 0.529 nan 8.270 nan 0.000 0.428 298 V N 0.244 120.034 119.914 -0.206 0.000 2.960 298 V HA 0.954 5.074 4.120 0.001 0.000 0.315 298 V C -0.530 175.439 176.094 -0.210 0.000 1.087 298 V CA -0.613 61.562 62.300 -0.209 0.000 0.982 298 V CB 1.731 33.456 31.823 -0.163 0.000 1.039 298 V HN 0.799 nan 8.190 nan 0.000 0.437 299 S N 1.232 116.759 115.700 -0.287 0.000 2.546 299 S HA 0.882 5.352 4.470 0.001 0.000 0.274 299 S C -1.551 172.915 174.600 -0.223 0.000 1.121 299 S CA -0.601 57.515 58.200 -0.139 0.000 0.887 299 S CB 1.780 64.906 63.200 -0.122 0.000 1.094 299 S HN 0.785 nan 8.310 nan 0.000 0.474 300 Y N 0.018 120.289 120.300 -0.048 0.000 2.665 300 Y HA 0.835 5.385 4.550 0.001 0.000 0.336 300 Y C 0.077 175.962 175.900 -0.024 0.000 1.085 300 Y CA -0.897 57.185 58.100 -0.030 0.000 1.096 300 Y CB 1.964 40.408 38.460 -0.026 0.000 1.301 300 Y HN 1.106 nan 8.280 nan 0.000 0.493 301 A N 1.244 124.174 122.820 0.185 0.000 2.343 301 A HA 0.551 4.872 4.320 0.001 0.000 0.308 301 A C -0.825 176.806 177.584 0.079 0.000 1.092 301 A CA -0.759 51.333 52.037 0.091 0.000 0.751 301 A CB 0.583 19.615 19.000 0.053 0.000 1.203 301 A HN 0.822 nan 8.150 nan 0.000 0.452 302 I N 2.351 122.948 120.570 0.045 0.000 3.017 302 I HA 0.160 4.330 4.170 0.001 0.000 0.310 302 I C 1.455 177.587 176.117 0.024 0.000 1.220 302 I CA 2.314 63.628 61.300 0.023 0.000 1.450 302 I CB 0.670 38.674 38.000 0.008 0.000 1.317 302 I HN 1.448 nan 8.210 nan 0.000 0.570 303 G N 4.889 113.700 108.800 0.018 0.000 2.228 303 G HA2 -0.256 3.704 3.960 0.001 0.000 0.270 303 G HA3 -0.256 3.704 3.960 0.001 0.000 0.270 303 G C 0.113 175.026 174.900 0.022 0.000 0.976 303 G CA 0.376 45.484 45.100 0.013 0.000 0.636 303 G HN 0.639 nan 8.290 nan 0.000 0.542 304 V N 0.555 120.497 119.914 0.047 0.000 2.427 304 V HA 0.693 4.814 4.120 0.001 0.000 0.286 304 V C 1.284 177.441 176.094 0.103 0.000 1.034 304 V CA 0.284 62.620 62.300 0.060 0.000 0.893 304 V CB 1.380 33.240 31.823 0.061 0.000 0.982 304 V HN 0.636 nan 8.190 nan 0.000 0.452 305 A N 3.546 126.421 122.820 0.091 0.000 1.975 305 A HA 0.100 4.420 4.320 0.001 0.000 0.215 305 A C 1.092 178.775 177.584 0.165 0.000 1.170 305 A CA 0.495 52.611 52.037 0.132 0.000 0.656 305 A CB -0.057 18.995 19.000 0.087 0.000 0.821 305 A HN 0.771 nan 8.150 nan 0.000 0.449 306 E N 1.136 121.398 120.200 0.102 0.000 2.194 306 E HA 0.391 4.741 4.350 0.001 0.000 0.284 306 E C -2.646 173.955 176.600 0.002 0.000 1.035 306 E CA -2.637 53.799 56.400 0.060 0.000 0.836 306 E CB 0.441 30.157 29.700 0.027 0.000 1.070 306 E HN 0.110 nan 8.360 nan 0.000 0.401 307 P HA -0.090 nan 4.420 nan 0.000 0.263 307 P C 0.319 177.474 177.300 -0.242 0.000 1.168 307 P CA 0.472 63.320 63.100 -0.421 0.000 0.759 307 P CB 0.601 32.009 31.700 -0.487 0.000 0.782 308 T N -1.226 113.183 114.554 -0.241 0.000 3.067 308 T HA 0.107 4.458 4.350 0.001 0.000 0.261 308 T C 0.625 175.247 174.700 -0.131 0.000 1.110 308 T CA 0.603 62.626 62.100 -0.129 0.000 1.113 308 T CB -0.136 68.685 68.868 -0.079 0.000 0.917 308 T HN 0.548 nan 8.240 nan 0.000 0.499 309 S N -0.203 115.385 115.700 -0.188 0.000 2.552 309 S HA 0.670 5.140 4.470 0.001 0.000 0.272 309 S C -1.857 172.642 174.600 -0.170 0.000 1.150 309 S CA -1.119 56.994 58.200 -0.145 0.000 0.849 309 S CB 1.261 64.391 63.200 -0.116 0.000 1.113 309 S HN 0.337 nan 8.310 nan 0.000 0.458 310 I N 3.101 123.602 120.570 -0.115 0.000 2.775 310 I HA 0.591 4.761 4.170 0.001 0.000 0.295 310 I C -1.018 175.063 176.117 -0.061 0.000 1.287 310 I CA -0.606 60.636 61.300 -0.096 0.000 1.029 310 I CB 2.374 40.331 38.000 -0.071 0.000 1.282 310 I HN 0.880 nan 8.210 nan 0.000 0.426 311 M N 6.883 126.454 119.600 -0.049 0.000 2.325 311 M HA 0.476 4.956 4.480 0.001 0.000 0.285 311 M C -2.235 174.051 176.300 -0.023 0.000 1.119 311 M CA -0.625 54.657 55.300 -0.030 0.000 0.959 311 M CB 2.202 34.790 32.600 -0.020 0.000 1.737 311 M HN 0.419 nan 8.290 nan 0.000 0.486 312 V N 2.416 122.308 119.914 -0.038 0.000 2.459 312 V HA 0.819 4.940 4.120 0.001 0.000 0.295 312 V C -1.177 174.845 176.094 -0.119 0.000 1.029 312 V CA -0.160 62.105 62.300 -0.059 0.000 0.874 312 V CB 1.669 33.464 31.823 -0.047 0.000 0.985 312 V HN 0.975 nan 8.190 nan 0.000 0.438 313 E N 3.620 123.698 120.200 -0.204 0.000 2.155 313 E HA 0.543 4.893 4.350 0.001 0.000 0.264 313 E C 0.434 176.656 176.600 -0.631 0.000 0.886 313 E CA 0.138 56.282 56.400 -0.427 0.000 0.752 313 E CB 1.830 31.203 29.700 -0.544 0.000 1.133 313 E HN 0.933 nan 8.360 nan 0.000 0.414 314 T N 1.717 115.998 114.554 -0.454 0.000 3.054 314 T HA 0.163 4.513 4.350 0.001 0.000 0.255 314 T C 0.313 175.002 174.700 -0.018 0.000 1.035 314 T CA -0.195 61.773 62.100 -0.220 0.000 0.941 314 T CB -0.757 68.068 68.868 -0.072 0.000 1.026 314 T HN 0.524 nan 8.240 nan 0.000 0.533 315 F N 1.839 121.781 119.950 -0.014 0.000 3.090 315 F HA -0.141 4.386 4.527 0.000 0.000 0.282 315 F C 1.665 177.453 175.800 -0.020 0.000 0.923 315 F CA 0.568 58.557 58.000 -0.019 0.000 0.977 315 F CB -2.492 36.496 39.000 -0.021 0.000 0.954 315 F HN 0.544 nan 8.300 nan 0.000 0.695 316 G N -0.948 107.902 108.800 0.083 0.000 2.328 316 G HA2 -0.427 3.533 3.960 0.001 0.000 0.256 316 G HA3 -0.427 3.533 3.960 0.001 0.000 0.256 316 G C 0.988 175.921 174.900 0.054 0.000 1.014 316 G CA 0.998 46.132 45.100 0.055 0.000 0.620 316 G HN 1.281 nan 8.290 nan 0.000 0.530 317 T N 0.760 115.367 114.554 0.088 0.000 3.227 317 T HA 0.264 4.615 4.350 0.001 0.000 0.257 317 T C 1.016 175.735 174.700 0.032 0.000 1.162 317 T CA 1.150 63.286 62.100 0.060 0.000 1.051 317 T CB -0.319 68.595 68.868 0.076 0.000 0.953 317 T HN 0.893 nan 8.240 nan 0.000 0.535 318 E N 0.698 120.910 120.200 0.020 0.000 2.392 318 E HA 0.133 4.483 4.350 0.001 0.000 0.259 318 E C 0.059 176.658 176.600 -0.001 0.000 1.108 318 E CA -0.656 55.744 56.400 -0.000 0.000 0.916 318 E CB 0.751 30.443 29.700 -0.013 0.000 0.989 318 E HN 0.079 nan 8.360 nan 0.000 0.432 319 K N 0.812 121.208 120.400 -0.007 0.000 2.402 319 K HA 0.184 4.504 4.320 0.001 0.000 0.203 319 K C 0.186 176.781 176.600 -0.007 0.000 1.077 319 K CA 0.192 56.475 56.287 -0.007 0.000 1.051 319 K CB 0.812 33.307 32.500 -0.010 0.000 0.907 319 K HN 0.520 nan 8.250 nan 0.000 0.554 320 V N -0.886 119.023 119.914 -0.009 0.000 2.709 320 V HA 0.570 4.691 4.120 0.001 0.000 0.308 320 V C -3.025 173.065 176.094 -0.007 0.000 1.062 320 V CA -2.988 59.308 62.300 -0.007 0.000 0.901 320 V CB 2.295 34.113 31.823 -0.008 0.000 1.003 320 V HN -0.197 nan 8.190 nan 0.000 0.425 321 P HA 0.081 nan 4.420 nan 0.000 0.260 321 P C 1.223 178.519 177.300 -0.008 0.000 1.172 321 P CA 0.779 63.876 63.100 -0.006 0.000 0.760 321 P CB 0.661 32.359 31.700 -0.003 0.000 0.773 322 S N 3.198 118.890 115.700 -0.014 0.000 2.399 322 S HA -0.339 4.131 4.470 0.001 0.000 0.235 322 S C 1.652 176.246 174.600 -0.009 0.000 1.063 322 S CA 1.764 59.953 58.200 -0.018 0.000 1.070 322 S CB -0.856 62.327 63.200 -0.029 0.000 0.904 322 S HN 0.709 nan 8.310 nan 0.000 0.456 323 E N 2.322 122.519 120.200 -0.006 0.000 2.063 323 E HA -0.409 3.941 4.350 0.001 0.000 0.221 323 E C 2.311 178.916 176.600 0.008 0.000 1.052 323 E CA 2.104 58.504 56.400 0.000 0.000 0.891 323 E CB -0.578 29.122 29.700 0.000 0.000 0.792 323 E HN 0.832 nan 8.360 nan 0.000 0.482 324 Q N 0.394 120.200 119.800 0.010 0.000 2.226 324 Q HA -0.158 4.183 4.340 0.001 0.000 0.204 324 Q C 2.367 178.383 176.000 0.025 0.000 0.975 324 Q CA 1.361 57.176 55.803 0.019 0.000 0.866 324 Q CB -0.311 28.437 28.738 0.017 0.000 0.915 324 Q HN 0.422 nan 8.270 nan 0.000 0.440 325 L N 1.433 122.665 121.223 0.014 0.000 2.217 325 L HA -0.047 4.294 4.340 0.001 0.000 0.211 325 L C 1.768 178.656 176.870 0.030 0.000 1.107 325 L CA 1.973 56.822 54.840 0.015 0.000 0.783 325 L CB -0.301 41.755 42.059 -0.004 0.000 0.919 325 L HN 0.251 nan 8.230 nan 0.000 0.442 326 T N -1.603 112.966 114.554 0.024 0.000 3.031 326 T HA 0.029 4.379 4.350 0.001 0.000 0.254 326 T C 1.615 176.345 174.700 0.050 0.000 1.060 326 T CA 0.265 62.383 62.100 0.030 0.000 1.135 326 T CB -0.060 68.814 68.868 0.009 0.000 0.896 326 T HN 0.059 nan 8.240 nan 0.000 0.472 327 L N 0.726 121.976 121.223 0.046 0.000 2.395 327 L HA 0.331 4.672 4.340 0.001 0.000 0.218 327 L C 1.942 178.861 176.870 0.082 0.000 1.130 327 L CA 0.833 55.704 54.840 0.052 0.000 0.826 327 L CB -1.069 41.012 42.059 0.036 0.000 0.941 327 L HN 0.209 nan 8.230 nan 0.000 0.451 328 L N -1.930 119.353 121.223 0.100 0.000 2.095 328 L HA -0.092 4.248 4.340 0.001 0.000 0.204 328 L C 2.342 179.345 176.870 0.221 0.000 1.080 328 L CA 0.780 55.713 54.840 0.155 0.000 0.759 328 L CB -0.113 42.013 42.059 0.112 0.000 0.914 328 L HN -0.030 nan 8.230 nan 0.000 0.439 329 V N 0.507 120.552 119.914 0.218 0.000 2.219 329 V HA -0.357 3.763 4.120 0.001 0.000 0.248 329 V C 2.562 178.874 176.094 0.363 0.000 1.053 329 V CA 2.435 64.946 62.300 0.351 0.000 1.009 329 V CB -0.791 31.157 31.823 0.209 0.000 0.636 329 V HN 0.561 nan 8.190 nan 0.000 0.445 330 R N 0.507 121.130 120.500 0.205 0.000 2.285 330 R HA -0.082 4.259 4.340 0.001 0.000 0.213 330 R C 1.777 178.150 176.300 0.123 0.000 1.068 330 R CA 1.067 57.261 56.100 0.158 0.000 1.004 330 R CB -0.713 29.639 30.300 0.086 0.000 0.873 330 R HN 0.594 nan 8.270 nan 0.000 0.467 331 E N -0.286 119.987 120.200 0.122 0.000 2.060 331 E HA 0.032 4.382 4.350 0.001 0.000 0.189 331 E C 0.984 177.550 176.600 -0.058 0.000 0.974 331 E CA 0.811 57.234 56.400 0.038 0.000 0.808 331 E CB -0.030 29.710 29.700 0.065 0.000 0.768 331 E HN 0.271 nan 8.360 nan 0.000 0.453 332 F N -0.567 119.285 119.950 -0.163 0.000 2.219 332 F HA 0.108 4.635 4.527 0.000 0.000 0.294 332 F C 0.427 175.959 175.800 -0.447 0.000 1.086 332 F CA 0.617 58.361 58.000 -0.427 0.000 1.330 332 F CB 0.296 38.801 39.000 -0.826 0.000 1.047 332 F HN -0.128 nan 8.300 nan 0.000 0.495 333 F N -0.532 119.574 119.950 0.261 0.000 2.432 333 F HA 0.333 4.860 4.527 0.000 0.000 0.329 333 F C -0.161 175.724 175.800 0.143 0.000 1.076 333 F CA -1.295 56.834 58.000 0.215 0.000 1.018 333 F CB 0.435 39.580 39.000 0.241 0.000 1.201 333 F HN -0.361 nan 8.300 nan 0.000 0.489 334 D N 1.909 122.504 120.400 0.324 0.000 2.427 334 D HA 0.266 4.906 4.640 0.001 0.000 0.226 334 D C 0.004 176.430 176.300 0.209 0.000 1.076 334 D CA -0.241 53.884 54.000 0.208 0.000 0.849 334 D CB 1.174 42.066 40.800 0.153 0.000 1.052 334 D HN 0.277 nan 8.370 nan 0.000 0.515 335 L N 3.107 124.444 121.223 0.191 0.000 2.611 335 L HA 0.231 4.572 4.340 0.001 0.000 0.229 335 L C 0.960 177.987 176.870 0.260 0.000 1.137 335 L CA 0.229 55.190 54.840 0.201 0.000 0.901 335 L CB -0.775 41.371 42.059 0.145 0.000 1.098 335 L HN 0.213 nan 8.230 nan 0.000 0.456 336 R N 0.889 121.513 120.500 0.206 0.000 2.543 336 R HA 0.089 4.429 4.340 0.001 0.000 0.277 336 R C -1.121 175.294 176.300 0.191 0.000 1.074 336 R CA -1.377 54.858 56.100 0.226 0.000 1.076 336 R CB -0.046 30.357 30.300 0.171 0.000 0.993 336 R HN -0.082 nan 8.270 nan 0.000 0.459 337 P HA -0.250 nan 4.420 nan 0.000 0.216 337 P C 0.262 177.516 177.300 -0.077 0.000 1.167 337 P CA 1.866 64.993 63.100 0.044 0.000 0.933 337 P CB -0.084 31.753 31.700 0.229 0.000 0.793 338 Y N -1.023 119.285 120.300 0.015 0.000 2.506 338 Y HA 0.312 4.862 4.550 0.000 0.000 0.333 338 Y C 2.213 178.135 175.900 0.037 0.000 1.177 338 Y CA 0.519 58.630 58.100 0.019 0.000 1.292 338 Y CB -0.847 37.621 38.460 0.013 0.000 1.124 338 Y HN 0.029 nan 8.280 nan 0.000 0.507 339 G N -1.105 107.756 108.800 0.101 0.000 2.780 339 G HA2 0.022 3.982 3.960 0.001 0.000 0.198 339 G HA3 0.022 3.982 3.960 0.001 0.000 0.198 339 G C 1.228 176.172 174.900 0.073 0.000 1.067 339 G CA 0.006 45.166 45.100 0.101 0.000 0.765 339 G HN 0.321 nan 8.290 nan 0.000 0.581 340 L N 1.023 122.272 121.223 0.044 0.000 2.156 340 L HA 0.219 4.560 4.340 0.001 0.000 0.208 340 L C 2.556 179.416 176.870 -0.016 0.000 1.095 340 L CA 0.761 55.615 54.840 0.024 0.000 0.770 340 L CB -0.628 41.434 42.059 0.005 0.000 0.914 340 L HN 0.048 nan 8.230 nan 0.000 0.439 341 I N -0.162 120.367 120.570 -0.069 0.000 2.286 341 I HA -0.196 3.974 4.170 0.001 0.000 0.248 341 I C 2.570 178.688 176.117 0.002 0.000 1.115 341 I CA 1.140 62.400 61.300 -0.068 0.000 1.392 341 I CB -0.557 37.333 38.000 -0.183 0.000 1.065 341 I HN 0.429 nan 8.210 nan 0.000 0.418 342 Q N 0.186 119.996 119.800 0.016 0.000 2.096 342 Q HA -0.129 4.211 4.340 0.001 0.000 0.197 342 Q C 2.185 178.215 176.000 0.049 0.000 0.964 342 Q CA 1.140 56.971 55.803 0.048 0.000 0.838 342 Q CB -0.375 28.399 28.738 0.060 0.000 0.906 342 Q HN 0.543 nan 8.270 nan 0.000 0.444 343 M N 0.114 119.743 119.600 0.047 0.000 2.144 343 M HA -0.185 4.295 4.480 0.001 0.000 0.260 343 M C 1.000 177.285 176.300 -0.026 0.000 1.067 343 M CA 1.621 56.946 55.300 0.042 0.000 1.095 343 M CB 0.128 32.769 32.600 0.068 0.000 1.365 343 M HN 0.135 nan 8.290 nan 0.000 0.406 344 L N -0.893 120.320 121.223 -0.017 0.000 2.858 344 L HA 0.211 4.551 4.340 0.001 0.000 0.251 344 L C 0.145 177.058 176.870 0.072 0.000 1.149 344 L CA -0.371 54.469 54.840 -0.000 0.000 0.955 344 L CB 0.195 42.281 42.059 0.045 0.000 1.289 344 L HN 0.228 nan 8.230 nan 0.000 0.542 345 D N 1.369 121.815 120.400 0.076 0.000 2.737 345 D HA -0.197 4.443 4.640 0.001 0.000 0.238 345 D C 0.658 177.076 176.300 0.197 0.000 1.157 345 D CA 0.529 54.602 54.000 0.122 0.000 0.694 345 D CB -0.769 40.073 40.800 0.071 0.000 1.021 345 D HN 0.280 nan 8.370 nan 0.000 0.420 346 L N 0.216 121.549 121.223 0.183 0.000 2.552 346 L HA -0.032 4.309 4.340 0.001 0.000 0.227 346 L C 1.495 178.525 176.870 0.267 0.000 1.146 346 L CA -0.081 54.913 54.840 0.257 0.000 0.858 346 L CB -0.103 42.081 42.059 0.208 0.000 0.969 346 L HN 0.206 nan 8.230 nan 0.000 0.451 347 L N 0.530 121.867 121.223 0.190 0.000 2.912 347 L HA 0.135 4.475 4.340 0.001 0.000 0.246 347 L C -0.289 176.452 176.870 -0.215 0.000 1.371 347 L CA 0.714 55.564 54.840 0.016 0.000 1.196 347 L CB -2.402 39.610 42.059 -0.078 0.000 1.596 347 L HN 0.219 nan 8.230 nan 0.000 0.429 348 H N -0.462 118.655 119.070 0.078 0.000 2.980 348 H HA 0.427 4.983 4.556 0.001 0.000 0.367 348 H C -2.228 173.097 175.328 -0.005 0.000 1.206 348 H CA -1.590 54.471 56.048 0.023 0.000 1.126 348 H CB 1.791 31.542 29.762 -0.018 0.000 1.838 348 H HN -0.122 nan 8.280 nan 0.000 0.552 349 P HA 0.109 nan 4.420 nan 0.000 0.247 349 P C 0.162 177.444 177.300 -0.030 0.000 1.756 349 P CA 0.245 63.387 63.100 0.071 0.000 1.117 349 P CB -0.368 31.380 31.700 0.080 0.000 1.869 350 I N -2.201 118.203 120.570 -0.277 0.000 3.966 350 I HA 0.229 4.399 4.170 0.001 0.000 0.324 350 I C -0.138 175.716 176.117 -0.439 0.000 1.517 350 I CA -0.504 60.596 61.300 -0.334 0.000 1.117 350 I CB 0.007 37.786 38.000 -0.369 0.000 1.190 350 I HN -0.130 nan 8.210 nan 0.000 0.466 351 Y N 1.633 121.973 120.300 0.065 0.000 2.436 351 Y HA 0.172 4.722 4.550 0.000 0.000 0.288 351 Y C 2.531 178.461 175.900 0.050 0.000 1.112 351 Y CA 0.855 58.987 58.100 0.053 0.000 1.220 351 Y CB -0.261 38.246 38.460 0.079 0.000 1.073 351 Y HN 0.124 nan 8.280 nan 0.000 0.552 352 K N 1.478 121.987 120.400 0.182 0.000 2.059 352 K HA -0.307 4.013 4.320 0.001 0.000 0.212 352 K C 2.010 178.679 176.600 0.114 0.000 1.050 352 K CA 2.221 58.588 56.287 0.134 0.000 0.927 352 K CB -0.300 32.265 32.500 0.110 0.000 0.714 352 K HN 0.373 nan 8.250 nan 0.000 0.447 353 E N -0.707 119.564 120.200 0.118 0.000 2.331 353 E HA -0.184 4.166 4.350 0.001 0.000 0.199 353 E C 1.112 177.824 176.600 0.186 0.000 1.008 353 E CA 1.394 57.891 56.400 0.161 0.000 0.843 353 E CB -0.020 29.808 29.700 0.212 0.000 0.761 353 E HN 0.380 nan 8.360 nan 0.000 0.507 354 T N -1.076 113.532 114.554 0.090 0.000 3.081 354 T HA 0.246 4.596 4.350 0.001 0.000 0.250 354 T C 1.237 175.776 174.700 -0.268 0.000 1.100 354 T CA 0.620 62.683 62.100 -0.062 0.000 1.038 354 T CB 0.065 68.825 68.868 -0.180 0.000 0.962 354 T HN 0.284 nan 8.240 nan 0.000 0.516 355 A N 0.493 123.278 122.820 -0.058 0.000 2.206 355 A HA 0.666 4.986 4.320 0.001 0.000 0.211 355 A C 1.028 178.571 177.584 -0.068 0.000 1.158 355 A CA 0.539 52.563 52.037 -0.021 0.000 0.761 355 A CB -0.141 18.895 19.000 0.059 0.000 0.801 355 A HN 0.532 nan 8.150 nan 0.000 0.473 356 A N -1.953 120.803 122.820 -0.106 0.000 2.427 356 A HA 0.588 4.908 4.320 0.001 0.000 0.298 356 A C -0.365 177.064 177.584 -0.259 0.000 1.036 356 A CA -0.621 51.222 52.037 -0.323 0.000 0.701 356 A CB 0.336 19.081 19.000 -0.425 0.000 1.250 356 A HN 1.011 nan 8.150 nan 0.000 0.412 357 Y N -0.204 120.014 120.300 -0.136 0.000 3.755 357 Y HA 0.011 4.562 4.550 0.001 0.000 0.230 357 Y C 1.024 176.397 175.900 -0.880 0.000 1.363 357 Y CA 1.367 59.190 58.100 -0.462 0.000 1.814 357 Y CB -1.644 36.669 38.460 -0.245 0.000 1.574 357 Y HN 2.642 nan 8.280 nan 0.000 0.650 358 G N -0.500 108.000 108.800 -0.500 0.000 2.862 358 G HA2 -0.230 3.730 3.960 0.001 0.000 0.686 358 G HA3 -0.230 3.730 3.960 0.001 0.000 0.686 358 G C 0.175 175.073 174.900 -0.004 0.000 1.134 358 G CA -0.195 44.832 45.100 -0.121 0.000 0.791 358 G HN 0.664 nan 8.290 nan 0.000 0.592 359 H N 0.455 119.492 119.070 -0.055 0.000 2.563 359 H HA 0.215 4.771 4.556 0.000 0.000 0.264 359 H C 0.431 175.779 175.328 0.034 0.000 0.957 359 H CA 1.014 57.008 56.048 -0.088 0.000 1.173 359 H CB 0.373 29.912 29.762 -0.372 0.000 1.420 359 H HN 0.353 nan 8.280 nan 0.000 0.551 360 F N -0.816 119.397 119.950 0.437 0.000 2.577 360 F HA 0.499 5.027 4.527 0.001 0.000 0.318 360 F C 1.234 177.138 175.800 0.174 0.000 1.065 360 F CA -0.511 57.693 58.000 0.340 0.000 0.929 360 F CB 1.956 41.121 39.000 0.276 0.000 1.237 360 F HN 0.075 nan 8.300 nan 0.000 0.468 361 G N 0.919 109.891 108.800 0.287 0.000 2.278 361 G HA2 -0.180 3.780 3.960 0.001 0.000 0.210 361 G HA3 -0.180 3.780 3.960 0.001 0.000 0.210 361 G C 0.032 174.876 174.900 -0.095 0.000 1.000 361 G CA -0.787 44.374 45.100 0.101 0.000 0.635 361 G HN 0.489 nan 8.290 nan 0.000 0.495 362 R N 1.690 122.009 120.500 -0.301 0.000 2.408 362 R HA 0.323 4.664 4.340 0.001 0.000 0.308 362 R C 0.869 176.764 176.300 -0.675 0.000 1.210 362 R CA -0.220 55.484 56.100 -0.660 0.000 1.115 362 R CB 0.388 29.843 30.300 -1.407 0.000 1.127 362 R HN 0.522 nan 8.270 nan 0.000 0.523 363 E N 1.804 121.806 120.200 -0.329 0.000 2.339 363 E HA -0.233 4.118 4.350 0.001 0.000 0.201 363 E C 1.265 177.736 176.600 -0.215 0.000 1.015 363 E CA 1.309 57.583 56.400 -0.210 0.000 0.841 363 E CB -0.065 29.576 29.700 -0.098 0.000 0.754 363 E HN 0.692 nan 8.360 nan 0.000 0.508 364 H N -0.977 117.903 119.070 -0.318 0.000 2.548 364 H HA 0.083 4.639 4.556 0.000 0.000 0.265 364 H C 0.226 175.426 175.328 -0.213 0.000 0.969 364 H CA -0.262 55.639 56.048 -0.243 0.000 1.155 364 H CB -0.150 29.475 29.762 -0.227 0.000 1.394 364 H HN -0.097 nan 8.280 nan 0.000 0.570 365 F N 2.488 121.988 119.950 -0.750 0.000 2.429 365 F HA 0.236 4.763 4.527 0.001 0.000 0.348 365 F C -1.255 174.079 175.800 -0.776 0.000 1.109 365 F CA -3.177 54.204 58.000 -1.032 0.000 1.232 365 F CB 1.077 39.040 39.000 -1.727 0.000 1.157 365 F HN -0.011 nan 8.300 nan 0.000 0.564 366 P HA -0.178 nan 4.420 nan 0.000 0.218 366 P C 1.004 178.313 177.300 0.014 0.000 1.146 366 P CA 1.807 64.841 63.100 -0.110 0.000 0.813 366 P CB -0.140 31.573 31.700 0.021 0.000 0.778 367 W N -1.336 119.983 121.300 0.031 0.000 3.139 367 W HA 0.262 4.923 4.660 0.000 0.000 0.260 367 W C 1.282 177.955 176.519 0.256 0.000 1.312 367 W CA 0.064 57.476 57.345 0.112 0.000 1.606 367 W CB -0.879 28.620 29.460 0.065 0.000 1.118 367 W HN -0.192 nan 8.180 nan 0.000 0.675 368 E N 1.131 121.313 120.200 -0.031 0.000 2.385 368 E HA 0.010 4.361 4.350 0.001 0.000 0.194 368 E C 0.655 177.294 176.600 0.065 0.000 1.013 368 E CA 0.582 56.989 56.400 0.012 0.000 0.866 368 E CB -0.108 29.498 29.700 -0.156 0.000 0.832 368 E HN 0.014 nan 8.360 nan 0.000 0.500 369 K N 1.436 121.903 120.400 0.111 0.000 2.355 369 K HA 0.095 4.416 4.320 0.001 0.000 0.270 369 K C 0.149 176.846 176.600 0.160 0.000 1.003 369 K CA 0.106 56.469 56.287 0.127 0.000 0.957 369 K CB 0.507 33.092 32.500 0.143 0.000 0.939 369 K HN -0.033 nan 8.250 nan 0.000 0.482 370 T N -0.367 114.232 114.554 0.074 0.000 3.241 370 T HA 0.236 4.586 4.350 0.001 0.000 0.387 370 T C -0.058 174.657 174.700 0.024 0.000 1.451 370 T CA -0.834 61.273 62.100 0.012 0.000 1.363 370 T CB 0.204 69.058 68.868 -0.024 0.000 1.074 370 T HN 0.352 nan 8.240 nan 0.000 0.598 371 D N 1.477 121.919 120.400 0.069 0.000 2.324 371 D HA 0.010 4.650 4.640 0.001 0.000 0.212 371 D C 1.599 177.925 176.300 0.042 0.000 0.984 371 D CA 0.232 54.275 54.000 0.072 0.000 0.885 371 D CB 0.052 40.926 40.800 0.124 0.000 0.996 371 D HN 0.412 nan 8.370 nan 0.000 0.505 372 K N 0.978 121.393 120.400 0.026 0.000 2.439 372 K HA 0.218 4.538 4.320 0.001 0.000 0.197 372 K C 1.922 178.424 176.600 -0.164 0.000 1.041 372 K CA 0.613 56.872 56.287 -0.046 0.000 0.970 372 K CB 0.082 32.559 32.500 -0.038 0.000 0.773 372 K HN 0.149 nan 8.250 nan 0.000 0.479 373 A N 2.099 124.850 122.820 -0.115 0.000 1.841 373 A HA -0.280 4.040 4.320 0.001 0.000 0.216 373 A C 2.220 179.728 177.584 -0.127 0.000 1.199 373 A CA 1.650 53.612 52.037 -0.125 0.000 0.621 373 A CB -0.650 18.301 19.000 -0.082 0.000 0.835 373 A HN 0.210 nan 8.150 nan 0.000 0.445 374 Q N -0.769 118.986 119.800 -0.075 0.000 2.197 374 Q HA -0.088 4.252 4.340 0.001 0.000 0.207 374 Q C 1.943 177.906 176.000 -0.063 0.000 0.984 374 Q CA 1.528 57.298 55.803 -0.054 0.000 0.869 374 Q CB -0.350 28.375 28.738 -0.022 0.000 0.906 374 Q HN 0.686 nan 8.270 nan 0.000 0.426 375 L N -0.883 120.294 121.223 -0.077 0.000 2.240 375 L HA -0.044 4.296 4.340 0.001 0.000 0.211 375 L C 1.692 178.399 176.870 -0.272 0.000 1.106 375 L CA 0.420 55.240 54.840 -0.033 0.000 0.793 375 L CB -0.001 42.136 42.059 0.130 0.000 0.927 375 L HN 0.263 nan 8.230 nan 0.000 0.446 376 L N -0.910 119.993 121.223 -0.533 0.000 2.478 376 L HA -0.116 4.224 4.340 0.001 0.000 0.223 376 L C 2.563 179.252 176.870 -0.302 0.000 1.140 376 L CA 0.642 55.056 54.840 -0.710 0.000 0.842 376 L CB -0.219 41.511 42.059 -0.548 0.000 0.953 376 L HN 0.244 nan 8.230 nan 0.000 0.452 377 R N -0.209 120.183 120.500 -0.180 0.000 2.066 377 R HA -0.099 4.242 4.340 0.001 0.000 0.224 377 R C 1.710 177.981 176.300 -0.047 0.000 1.122 377 R CA 1.050 57.096 56.100 -0.091 0.000 0.974 377 R CB 0.050 30.311 30.300 -0.065 0.000 0.871 377 R HN 0.254 nan 8.270 nan 0.000 0.435 378 D N 0.822 121.208 120.400 -0.024 0.000 2.158 378 D HA -0.174 4.467 4.640 0.001 0.000 0.197 378 D C 1.332 177.655 176.300 0.039 0.000 0.995 378 D CA 1.453 55.465 54.000 0.020 0.000 0.846 378 D CB -0.166 40.666 40.800 0.054 0.000 0.941 378 D HN 0.259 nan 8.370 nan 0.000 0.456 379 A N -0.455 122.398 122.820 0.054 0.000 2.255 379 A HA 0.406 4.726 4.320 0.001 0.000 0.206 379 A C 0.714 178.321 177.584 0.037 0.000 1.193 379 A CA 0.839 52.928 52.037 0.088 0.000 0.794 379 A CB -0.052 19.060 19.000 0.186 0.000 0.794 379 A HN 0.175 nan 8.150 nan 0.000 0.481 380 A N -1.498 121.327 122.820 0.009 0.000 2.541 380 A HA 0.530 4.851 4.320 0.001 0.000 0.285 380 A C 0.564 178.146 177.584 -0.004 0.000 1.058 380 A CA 0.149 52.187 52.037 0.002 0.000 0.886 380 A CB -0.376 18.619 19.000 -0.008 0.000 1.411 380 A HN 1.836 nan 8.150 nan 0.000 0.403 381 G N 1.996 110.796 108.800 0.001 0.000 2.195 381 G HA2 -0.046 3.915 3.960 0.001 0.000 0.256 381 G HA3 -0.046 3.915 3.960 0.001 0.000 0.256 381 G C 0.701 175.599 174.900 -0.004 0.000 0.817 381 G CA 0.843 45.943 45.100 -0.001 0.000 1.235 381 G HN 2.144 nan 8.290 nan 0.000 0.358 382 L N 2.282 123.505 121.223 -0.001 0.000 1.915 382 L HA 0.038 4.378 4.340 0.001 0.000 0.225 382 L C 1.931 178.799 176.870 -0.005 0.000 1.084 382 L CA 2.555 57.393 54.840 -0.003 0.000 0.788 382 L CB -0.465 41.596 42.059 0.003 0.000 0.892 382 L HN 0.737 nan 8.230 nan 0.000 0.434 383 K N 0.000 120.399 120.400 -0.002 0.000 2.780 383 K HA 0.000 4.320 4.320 0.001 0.000 0.191 383 K CA 0.000 56.286 56.287 -0.002 0.000 0.838 383 K CB 0.000 32.499 32.500 -0.001 0.000 1.064 383 K HN 0.000 nan 8.250 nan 0.000 0.543